============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 28 1.000 -16.005 40.976 -17.970 -99.200 -91.000 HIS 32 0.900 -17.277 40.785 -30.022 -99.200 -91.000 HIS 43 0.900 -1.273 40.047 -23.538 -99.200 -91.000 PHE 53 1.000 0.235 31.347 -31.402 -99.200 -91.000 TYR 75 0.840 -18.245 34.295 -39.825 -99.200 -91.000 TYR 76 0.840 -25.778 29.700 -38.408 -99.200 -91.000 PHE 80 1.000 -19.472 16.851 -34.425 -99.200 -91.000 TRP 90 1.040 -19.069 1.493 -24.134 -99.200 -91.000 TRP6 90 1.020 -17.715 0.481 -22.489 -99.200 -91.000 TYR 109 0.840 -16.267 28.533 -39.075 -99.200 -91.000 HIS 122 0.900 -19.844 10.493 -16.415 -99.200 -91.000 PHE 131 1.000 -23.472 19.034 -20.544 -99.200 -91.000 TYR 133 0.840 -16.948 16.521 -16.708 -99.200 -91.000 TYR 134 0.840 -14.733 11.480 -23.556 -99.200 -91.000 PHE 148 1.000 -12.664 15.498 -29.401 -99.200 -91.000 HIS 163 0.900 -13.050 21.279 -16.878 -99.200 -91.000 PHE 164 1.000 -3.664 16.650 -14.528 -99.200 -91.000 TYR 189 0.840 -11.565 10.709 -8.695 -99.200 -91.000 PHE 193 1.000 -7.844 14.642 -16.542 -99.200 -91.000 TRP 203 1.040 -1.009 20.675 -30.486 -99.200 -91.000 TRP6 203 1.020 -1.286 22.558 -31.882 -99.200 -91.000 TYR 209 0.840 -13.018 27.588 -12.916 -99.200 -91.000 TYR 216 0.840 -7.474 28.182 -5.649 -99.200 -91.000 TRP 222 1.040 2.128 15.047 -6.181 -99.200 -91.000 TRP6 222 1.020 -0.031 14.305 -6.777 -99.200 -91.000 TRP 232 1.040 1.364 10.843 -15.557 -99.200 -91.000 TRP6 232 1.020 -0.766 11.861 -15.465 -99.200 -91.000 PHE 234 1.000 1.315 18.452 -21.293 -99.200 -91.000 PHE 237 1.000 -0.287 25.764 -24.260 -99.200 -91.000 TRP 242 1.040 -11.694 31.479 -20.103 -99.200 -91.000 TRP6 242 1.020 -9.997 30.026 -20.887 -99.200 -91.000 TYR 243 0.840 -12.147 35.555 -15.607 -99.200 -91.000 TYR 265 0.840 -7.995 44.424 -14.598 -99.200 -91.000 PHE 309 1.000 5.717 30.739 -35.601 -99.200 -91.000 TYR 312 0.840 -4.768 27.188 -42.973 -99.200 -91.000 TYR 314 0.840 -8.909 32.530 -40.305 -99.200 -91.000 HIS 323 0.900 -16.842 19.113 -40.783 -99.200 -91.000 TYR 328 0.840 -27.908 9.332 -39.030 -99.200 -91.000 PHE 355 1.000 -49.268 10.176 -25.291 -99.200 -91.000 HIS 373 0.900 -23.686 29.744 -29.984 -99.200 -91.000 TYR 376 0.840 -29.554 21.210 -39.405 -99.200 -91.000 PHE 391 1.000 -46.874 13.319 -37.039 -99.200 -91.000 TYR 399 0.840 -47.819 16.646 -26.224 -99.200 -91.000 TYR 402 0.840 -49.293 22.215 -22.233 -99.200 -91.000 TYR 412 0.840 -45.609 26.768 -16.173 -99.200 -91.000 PHE 426 1.000 -50.737 18.772 -22.661 -99.200 -91.000 HIS 433 0.900 -60.702 4.480 -23.443 -99.200 -91.000 TYR 454 0.840 -26.703 27.223 -12.901 -99.200 -91.000 PHE 463 1.000 -31.432 9.777 -9.416 -99.200 -91.000 TYR 464 0.840 -35.354 10.270 -6.711 -99.200 -91.000 PHE 480 1.000 -51.382 4.291 -26.347 -99.200 -91.000 HIS 481 0.900 -48.715 -1.970 -20.891 -99.200 -91.000 TRP 502 1.040 -39.574 5.759 -14.732 -99.200 -91.000 TRP6 502 1.020 -38.959 5.316 -16.967 -99.200 -91.000 TRP 513 1.040 -26.740 8.851 -23.760 -99.200 -91.000 TRP6 513 1.020 -26.554 8.986 -21.411 -99.200 -91.000 PHE 541 1.000 -29.095 5.602 -16.383 -99.200 -91.000 TYR 545 0.840 -27.813 11.243 -4.632 -99.200 -91.000 TRP 551 1.040 -20.812 8.769 2.056 -99.200 -91.000 TRP6 551 1.020 -20.529 10.184 3.930 -99.200 -91.000 PHE 553 1.000 -22.524 16.259 -5.990 -99.200 -91.000 TYR 566 0.840 -13.463 13.305 -4.655 -99.200 -91.000 TYR 571 0.840 -12.962 -0.062 -2.905 -99.200 -91.000 TYR 574 0.840 -16.506 -0.627 -13.358 -99.200 -91.000 TYR 576 0.840 -20.876 1.246 -3.021 -99.200 -91.000 TYR 577 0.840 -23.485 1.331 -7.741 -99.200 -91.000 PHE 580 1.000 -17.269 -2.151 -0.582 -99.200 -91.000 TYR 586 0.840 -31.949 -0.188 -17.049 -99.200 -91.000 PHE 588 1.000 -18.275 0.916 -17.112 -99.200 -91.000 TYR 590 0.840 -28.823 -3.226 -19.713 -99.200 -91.000 TYR 594 0.840 -33.943 -2.082 -32.453 -99.200 -91.000 PHE 597 1.000 -24.359 -8.488 -31.688 -99.200 -91.000 TYR 599 0.840 -19.584 -11.451 -26.236 -99.200 -91.000 PHE 606 1.000 1.516 -11.726 -18.000 -99.200 -91.000 TYR 615 0.840 -13.397 -11.130 -26.890 -99.200 -91.000 TYR 632 0.840 -15.959 -5.158 -17.168 -99.200 -91.000 PHE 644 1.000 -16.605 -9.351 -8.718 -99.200 -91.000 PHE 650 1.000 -12.852 0.773 -24.812 -99.200 -91.000 HIS 651 0.900 -12.856 -5.147 -31.216 -99.200 -91.000 PHE 676 1.000 0.538 5.022 -6.004 -99.200 -91.000 TRP 681 1.040 1.208 3.257 -10.689 -99.200 -91.000 TRP6 681 1.020 -1.129 2.950 -10.848 -99.200 -91.000 TYR 688 0.840 -3.363 -10.615 -11.827 -99.200 -91.000 PHE 705 1.000 -3.631 -12.686 -16.609 -99.200 -91.000 PHE 713 1.000 5.661 -1.702 -13.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x41A1 GLU 2 HA -0.02 -0.03 0.18 -0.75 4.29 3.67 2x41A1 GLU 2 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 2x41A1 GLU 2 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 2x41A1 GLU 2 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.27 2x41A1 GLU 2 HG3 -0.00 -0.00 -0.23 -0.04 2.34 2.07 2x41A1 LYS 3 H -0.02 0.24 0.10 -0.55 8.42 8.19 2x41A1 LYS 3 HA 0.02 0.06 0.47 -0.75 4.32 4.12 2x41A1 LYS 3 HB2 -0.04 0.02 0.16 -0.04 1.87 1.98 2x41A1 LYS 3 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.75 2x41A1 LYS 3 HG2 0.09 0.10 0.04 -0.04 1.46 1.64 2x41A1 LYS 3 HG3 0.08 -0.00 0.07 -0.04 1.46 1.57 2x41A1 LYS 3 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 2x41A1 LYS 3 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 2x41A1 LYS 3 HE2 0.07 0.07 0.02 -0.04 2.99 3.10 2x41A1 LYS 3 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 2x41A1 VAL 4 H -0.07 0.20 -0.13 -0.55 8.24 7.69 2x41A1 VAL 4 HA -0.08 0.09 0.33 -0.75 4.13 3.72 2x41A1 VAL 4 HB -0.07 -0.02 0.05 -0.04 2.12 2.03 2x41A1 VAL 4 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 2x41A1 VAL 4 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 2x41A1 ASN 5 H -0.04 0.16 -0.22 -0.55 8.53 7.89 2x41A1 ASN 5 HA -0.02 0.02 0.35 -0.75 4.76 4.35 2x41A1 ASN 5 HB2 -0.02 0.10 0.02 -0.04 2.88 2.94 2x41A1 ASN 5 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 2x41A1 ASN 5 HD21 -0.03 0.03 0.01 -0.04 7.03 6.99 2x41A1 ASN 5 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 2x41A1 GLU 6 H -0.01 0.42 -0.56 -0.55 8.60 7.91 2x41A1 GLU 6 HA 0.00 0.00 0.47 -0.75 4.29 4.01 2x41A1 GLU 6 HB2 0.01 0.12 0.10 -0.04 2.09 2.28 2x41A1 GLU 6 HB3 0.02 0.13 0.22 -0.04 1.99 2.32 2x41A1 GLU 6 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2x41A1 GLU 6 HG3 0.02 -0.00 -0.14 -0.04 2.34 2.17 2x41A1 ILE 7 H 0.01 0.62 0.10 -0.55 8.25 8.44 2x41A1 ILE 7 HA 0.03 0.04 0.43 -0.75 4.18 3.92 2x41A1 ILE 7 HB 0.00 0.04 0.15 -0.04 1.89 2.04 2x41A1 ILE 7 HG12 0.10 0.07 0.06 -0.04 1.49 1.69 2x41A1 ILE 7 HG13 0.06 0.13 0.16 -0.04 1.21 1.52 2x41A1 ILE 7 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 2x41A1 ILE 7 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 2x41A1 LEU 8 H -0.01 0.75 -0.09 -0.55 8.37 8.47 2x41A1 LEU 8 HA -0.01 -0.03 0.30 -0.75 4.35 3.86 2x41A1 LEU 8 HB2 -0.03 0.08 0.03 -0.04 1.64 1.69 2x41A1 LEU 8 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 2x41A1 LEU 8 HG -0.02 -0.03 -0.12 -0.04 1.64 1.44 2x41A1 LEU 8 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 2x41A1 LEU 8 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 2x41A1 SER 9 H -0.00 0.43 -0.42 -0.55 8.46 7.92 2x41A1 SER 9 HA -0.01 -0.02 0.40 -0.75 4.49 4.11 2x41A1 SER 9 HB2 -0.00 -0.14 0.12 -0.04 3.95 3.89 2x41A1 SER 9 HB3 -0.01 0.17 0.18 -0.04 3.93 4.23 2x41A1 GLN 10 H 0.00 0.43 -0.50 -0.55 8.47 7.86 2x41A1 GLN 10 HA 0.00 0.05 0.66 -0.75 4.36 4.32 2x41A1 GLN 10 HB2 0.02 0.15 0.13 -0.04 2.15 2.40 2x41A1 GLN 10 HB3 0.01 -0.13 0.05 -0.04 2.02 1.92 2x41A1 GLN 10 HG2 0.01 -0.10 -0.03 -0.04 2.40 2.24 2x41A1 GLN 10 HG3 0.01 0.16 -0.04 -0.04 2.39 2.48 2x41A1 GLN 10 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.85 2x41A1 GLN 10 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.57 2x41A1 LEU 11 H 0.00 0.32 -0.14 -0.55 8.37 8.01 2x41A1 LEU 11 HA 0.00 -0.08 0.42 -0.75 4.35 3.94 2x41A1 LEU 11 HB2 -0.00 0.15 0.09 -0.04 1.64 1.84 2x41A1 LEU 11 HB3 -0.00 -0.08 -0.04 -0.04 1.64 1.47 2x41A1 LEU 11 HG 0.01 0.26 -0.06 -0.04 1.64 1.81 2x41A1 LEU 11 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2x41A1 LEU 11 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.74 2x41A1 THR 12 H -0.00 0.02 0.18 -0.55 8.28 7.93 2x41A1 THR 12 HA -0.01 0.25 0.71 -0.75 4.39 4.59 2x41A1 THR 12 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 2x41A1 THR 12 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 2x41A1 LEU 13 H -0.01 0.18 0.15 -0.55 8.37 8.15 2x41A1 LEU 13 HA -0.01 0.15 0.34 -0.75 4.35 4.07 2x41A1 LEU 13 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 2x41A1 LEU 13 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 2x41A1 LEU 13 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 2x41A1 LEU 13 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2x41A1 LEU 13 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2x41A1 GLU 14 H -0.02 0.09 -0.10 -0.55 8.60 8.03 2x41A1 GLU 14 HA -0.03 0.08 0.36 -0.75 4.29 3.95 2x41A1 GLU 14 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2x41A1 GLU 14 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.98 2x41A1 GLU 14 HG2 -0.04 0.05 -0.19 -0.04 2.34 2.11 2x41A1 GLU 14 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 2x41A1 GLU 15 H -0.02 0.04 -0.24 -0.55 8.60 7.84 2x41A1 GLU 15 HA -0.03 0.07 0.41 -0.75 4.29 3.99 2x41A1 GLU 15 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2x41A1 GLU 15 HB3 -0.00 0.10 0.00 -0.04 1.99 2.05 2x41A1 GLU 15 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 2x41A1 GLU 15 HG3 -0.01 -0.12 0.05 -0.04 2.34 2.22 2x41A1 LYS 16 H -0.02 0.46 -0.30 -0.55 8.42 8.01 2x41A1 LYS 16 HA -0.02 0.07 0.38 -0.75 4.32 4.00 2x41A1 LYS 16 HB2 -0.02 0.11 0.08 -0.04 1.87 2.00 2x41A1 LYS 16 HB3 -0.02 -0.03 -0.07 -0.04 1.79 1.63 2x41A1 LYS 16 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.35 2x41A1 LYS 16 HG3 -0.01 0.13 -0.11 -0.04 1.46 1.43 2x41A1 LYS 16 HD2 -0.01 -0.11 -0.16 -0.04 1.69 1.37 2x41A1 LYS 16 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.45 2x41A1 LYS 16 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2x41A1 LYS 16 HE3 -0.01 0.20 -0.25 -0.04 2.99 2.89 2x41A1 VAL 17 H -0.03 0.35 -0.18 -0.55 8.24 7.83 2x41A1 VAL 17 HA -0.03 0.04 0.45 -0.75 4.13 3.83 2x41A1 VAL 17 HB -0.05 0.10 0.15 -0.04 2.12 2.28 2x41A1 VAL 17 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 2x41A1 VAL 17 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.93 2x41A1 LYS 18 H -0.09 0.57 -0.03 -0.55 8.42 8.32 2x41A1 LYS 18 HA -0.32 -0.07 0.45 -0.75 4.32 3.62 2x41A1 LYS 18 HB2 -0.11 0.14 0.17 -0.04 1.87 2.02 2x41A1 LYS 18 HB3 -0.33 0.03 -0.01 -0.04 1.79 1.44 2x41A1 LYS 18 HG2 -0.36 -0.07 0.04 -0.04 1.46 1.03 2x41A1 LYS 18 HG3 -0.14 0.03 0.01 -0.04 1.46 1.32 2x41A1 LYS 18 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.51 2x41A1 LYS 18 HD3 -0.12 0.08 -0.00 -0.04 1.68 1.60 2x41A1 LYS 18 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2x41A1 LYS 18 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2x41A1 LEU 19 H -0.04 0.37 -0.41 -0.55 8.37 7.75 2x41A1 LEU 19 HA 0.07 0.04 0.39 -0.75 4.35 4.09 2x41A1 LEU 19 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 2x41A1 LEU 19 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 2x41A1 LEU 19 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2x41A1 LEU 19 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 2x41A1 LEU 19 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2x41A1 VAL 20 H -0.02 0.32 -0.25 -0.55 8.24 7.74 2x41A1 VAL 20 HA -0.03 0.18 0.75 -0.75 4.13 4.27 2x41A1 VAL 20 HB -0.01 0.20 0.29 -0.04 2.12 2.56 2x41A1 VAL 20 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.93 2x41A1 VAL 20 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87 2x41A1 VAL 21 H 0.03 0.46 -0.33 -0.55 8.24 7.85 2x41A1 VAL 21 HA -0.02 0.09 1.08 -0.75 4.13 4.53 2x41A1 VAL 21 HB 0.03 0.07 0.12 -0.04 2.12 2.31 2x41A1 VAL 21 HG13 0.02 0.05 0.05 -0.04 0.97 1.05 2x41A1 VAL 21 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 2x41A1 GLY 22 H -0.09 0.61 0.18 -0.55 8.43 8.58 2x41A1 GLY 22 HA2 -0.07 0.17 0.55 -0.51 4.01 4.15 2x41A1 GLY 22 HA3 -0.18 -0.01 0.25 -0.51 4.01 3.56 2x41A1 VAL 23 H -0.18 0.41 0.29 -0.55 8.24 8.21 2x41A1 VAL 23 HA -0.25 0.06 0.59 -0.75 4.13 3.78 2x41A1 VAL 23 HB -0.23 -0.07 0.14 -0.04 2.12 1.93 2x41A1 VAL 23 HG13 -0.93 0.01 -0.21 -0.04 0.97 -0.20 2x41A1 VAL 23 HG23 -0.11 0.06 -0.03 -0.04 0.95 0.82 2x41A1 GLY 24 H -0.13 0.46 -0.24 -0.55 8.43 7.98 2x41A1 GLY 24 HA2 -0.07 0.10 -0.06 -0.51 4.01 3.47 2x41A1 GLY 24 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 2x41A1 LEU 25 H 0.14 0.08 0.01 -0.55 8.37 8.06 2x41A1 LEU 25 HA 0.08 0.18 0.51 -0.75 4.35 4.36 2x41A1 LEU 25 HB2 0.37 -0.08 0.10 -0.04 1.64 1.98 2x41A1 LEU 25 HB3 0.35 -0.07 0.06 -0.04 1.64 1.94 2x41A1 LEU 25 HG 0.13 0.14 -0.14 -0.04 1.64 1.72 2x41A1 LEU 25 HD13 0.36 0.01 0.13 -0.04 0.93 1.39 2x41A1 LEU 25 HD23 0.32 -0.04 -0.02 -0.04 0.89 1.11 2x41A1 PRO 26 HA -0.00 0.16 0.22 -0.51 4.44 4.30 2x41A1 PRO 26 HB2 0.06 -0.03 0.01 -0.04 2.28 2.28 2x41A1 PRO 26 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.98 2x41A1 PRO 26 HG2 0.10 0.03 -0.25 -0.04 2.03 1.86 2x41A1 PRO 26 HG3 0.04 0.00 -0.01 -0.04 2.03 2.02 2x41A1 PRO 26 HD2 0.15 0.19 0.09 -0.04 3.68 4.07 2x41A1 PRO 26 HD3 0.08 0.12 0.31 -0.04 3.65 4.12 2x41A1 GLY 27 H -0.12 0.48 -0.45 -0.55 8.43 7.79 2x41A1 GLY 27 HA2 -0.57 0.02 0.08 -0.51 4.01 3.03 2x41A1 GLY 27 HA3 -0.52 -0.06 0.27 -0.51 4.01 3.19 2x41A1 LEU 28 H -0.11 0.31 -0.56 -0.55 8.37 7.46 2x41A1 LEU 28 HA -0.28 0.19 0.90 -0.75 4.35 4.41 2x41A1 LEU 28 HB2 -0.32 0.06 -0.14 -0.04 1.64 1.19 2x41A1 LEU 28 HB3 -1.17 -0.11 -0.00 -0.04 1.64 0.31 2x41A1 LEU 28 HG -0.15 0.12 -0.31 -0.04 1.64 1.26 2x41A1 LEU 28 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.65 2x41A1 LEU 28 HD23 -0.21 0.03 0.03 -0.04 0.89 0.70 2x41A1 PHE 29 H -0.47 0.10 0.11 -0.55 8.34 7.53 2x41A1 PHE 29 HA 0.01 0.03 0.33 -0.75 4.62 4.23 2x41A1 PHE 29 HB2 0.00 0.08 0.23 -0.04 3.15 3.42 2x41A1 PHE 29 HB3 0.01 -0.02 0.20 -0.04 3.06 3.21 2x41A1 PHE 29 HD2 0.01 0.05 -0.06 -0.04 7.28 7.24 2x41A1 PHE 29 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 2x41A1 PHE 29 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 2x41A1 GLY 30 H 0.22 0.07 0.19 -0.55 8.43 8.36 2x41A1 GLY 30 HA2 0.07 0.09 0.46 -0.51 4.01 4.12 2x41A1 GLY 30 HA3 0.09 -0.07 0.32 -0.51 4.01 3.85 2x41A1 ASN 31 H 0.09 0.51 -0.33 -0.55 8.53 8.25 2x41A1 ASN 31 HA 0.03 0.03 0.10 -0.75 4.76 4.17 2x41A1 ASN 31 HB2 0.03 0.12 0.07 -0.04 2.88 3.06 2x41A1 ASN 31 HB3 0.02 0.04 -0.11 -0.04 2.79 2.70 2x41A1 ASN 31 HD21 0.15 -0.22 0.00 -0.04 7.03 6.92 2x41A1 ASN 31 HD22 0.17 0.56 -0.09 -0.04 7.74 8.34 2x41A1 PRO 32 HA -0.02 0.05 0.52 -0.51 4.44 4.48 2x41A1 PRO 32 HB2 0.02 0.11 -0.07 -0.04 2.28 2.30 2x41A1 PRO 32 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 2x41A1 PRO 32 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 2x41A1 PRO 32 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2x41A1 PRO 32 HD2 0.01 0.12 0.13 -0.04 3.68 3.90 2x41A1 PRO 32 HD3 0.02 0.13 0.15 -0.04 3.65 3.91 2x41A1 HIS 33 H 0.07 0.09 0.15 -0.55 8.41 8.17 2x41A1 HIS 33 HA -0.00 0.01 0.45 -0.75 4.63 4.34 2x41A1 HIS 33 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.28 2x41A1 HIS 33 HB3 -0.02 0.14 0.00 -0.04 3.20 3.28 2x41A1 HIS 33 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.95 2x41A1 HIS 33 HE1 -0.03 0.03 0.02 -0.04 7.75 7.73 2x41A1 SER 34 H 0.11 0.06 0.03 -0.55 8.46 8.11 2x41A1 SER 34 HA 0.04 0.10 0.47 -0.75 4.49 4.35 2x41A1 SER 34 HB2 0.06 0.07 0.02 -0.04 3.95 4.06 2x41A1 SER 34 HB3 0.06 0.06 -0.03 -0.04 3.93 3.97 2x41A1 ARG 35 H 0.03 0.15 0.07 -0.55 8.46 8.16 2x41A1 ARG 35 HA 0.03 0.08 0.41 -0.75 4.34 4.10 2x41A1 ARG 35 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 2x41A1 ARG 35 HB3 0.04 -0.02 0.11 -0.04 1.80 1.89 2x41A1 ARG 35 HG2 0.04 -0.06 0.04 -0.04 1.67 1.65 2x41A1 ARG 35 HG3 0.04 0.08 -0.19 -0.04 1.67 1.55 2x41A1 ARG 35 HD2 0.16 0.02 -0.03 -0.04 3.22 3.33 2x41A1 ARG 35 HD3 0.07 -0.04 0.02 -0.04 3.22 3.22 2x41A1 VAL 36 H 0.01 -0.02 -0.44 -0.55 8.24 7.23 2x41A1 VAL 36 HA -0.09 0.24 0.76 -0.75 4.13 4.28 2x41A1 VAL 36 HB -0.02 -0.15 0.07 -0.04 2.12 1.98 2x41A1 VAL 36 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 2x41A1 VAL 36 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.70 2x41A1 ALA 37 H -0.16 0.22 -0.14 -0.55 8.40 7.78 2x41A1 ALA 37 HA 0.01 -0.07 0.29 -0.75 4.34 3.82 2x41A1 ALA 37 HB3 -0.25 0.03 0.08 -0.04 1.41 1.23 2x41A1 GLY 38 H 0.11 0.09 0.21 -0.55 8.43 8.30 2x41A1 GLY 38 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 2x41A1 GLY 38 HA3 0.02 -0.01 0.79 -0.51 4.01 4.30 2x41A1 ALA 39 H 0.04 0.41 0.00 -0.55 8.40 8.31 2x41A1 ALA 39 HA 0.05 0.06 0.53 -0.75 4.34 4.23 2x41A1 ALA 39 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 2x41A1 ALA 40 H 0.11 0.20 0.54 -0.55 8.40 8.70 2x41A1 ALA 40 HA 0.21 0.13 0.52 -0.75 4.34 4.44 2x41A1 ALA 40 HB3 0.02 -0.04 0.10 -0.04 1.41 1.44 2x41A1 GLY 41 H 0.24 0.47 0.18 -0.55 8.43 8.78 2x41A1 GLY 41 HA2 0.11 0.18 0.58 -0.51 4.01 4.38 2x41A1 GLY 41 HA3 0.19 -0.05 0.32 -0.51 4.01 3.96 2x41A1 GLU 42 H -0.02 0.24 0.27 -0.55 8.60 8.55 2x41A1 GLU 42 HA 0.08 0.31 0.91 -0.75 4.29 4.84 2x41A1 GLU 42 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2x41A1 GLU 42 HB3 -0.01 0.16 0.04 -0.04 1.99 2.14 2x41A1 GLU 42 HG2 0.06 0.10 0.06 -0.04 2.34 2.52 2x41A1 GLU 42 HG3 0.05 -0.05 -0.19 -0.04 2.34 2.11 2x41A1 THR 43 H 0.10 0.38 0.26 -0.55 8.28 8.48 2x41A1 THR 43 HA 0.01 0.14 0.77 -0.75 4.39 4.57 2x41A1 THR 43 HB 0.13 0.15 0.10 -0.04 4.32 4.66 2x41A1 THR 43 HG23 0.11 0.01 -0.08 -0.04 1.22 1.22 2x41A1 HIS 44 H 0.16 0.28 0.12 -0.55 8.41 8.43 2x41A1 HIS 44 HA 0.02 0.07 0.57 -0.75 4.63 4.54 2x41A1 HIS 44 HB2 0.01 0.08 -0.07 -0.04 3.26 3.24 2x41A1 HIS 44 HB3 0.01 0.02 -0.11 -0.04 3.20 3.09 2x41A1 HIS 44 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 2x41A1 HIS 44 HE1 -0.01 0.03 -0.12 -0.04 7.75 7.61 2x41A1 PRO 45 HA 0.03 0.22 0.17 -0.51 4.44 4.35 2x41A1 PRO 45 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 2x41A1 PRO 45 HB3 -0.02 -0.11 -0.00 -0.04 2.02 1.86 2x41A1 PRO 45 HG2 0.04 -0.03 0.06 -0.04 2.03 2.07 2x41A1 PRO 45 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2x41A1 PRO 45 HD2 0.06 0.03 0.24 -0.04 3.68 3.97 2x41A1 PRO 45 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 2x41A1 VAL 46 H 0.04 0.53 -0.02 -0.55 8.24 8.24 2x41A1 VAL 46 HA 0.03 0.13 0.62 -0.75 4.13 4.16 2x41A1 VAL 46 HB 0.05 -0.00 0.15 -0.04 2.12 2.27 2x41A1 VAL 46 HG13 0.02 -0.07 -0.00 -0.04 0.97 0.88 2x41A1 VAL 46 HG23 0.04 0.05 -0.25 -0.04 0.95 0.76 2x41A1 PRO 47 HA -0.00 0.12 0.35 -0.51 4.44 4.39 2x41A1 PRO 47 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 2x41A1 PRO 47 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 2x41A1 PRO 47 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2x41A1 PRO 47 HG3 0.00 0.09 0.02 -0.04 2.03 2.10 2x41A1 PRO 47 HD2 0.02 0.07 0.05 -0.04 3.68 3.77 2x41A1 PRO 47 HD3 0.02 0.16 -0.30 -0.04 3.65 3.49 2x41A1 ARG 48 H 0.01 0.09 -0.28 -0.55 8.46 7.72 2x41A1 ARG 48 HA 0.01 0.04 0.33 -0.75 4.34 3.96 2x41A1 ARG 48 HB2 0.01 -0.07 0.03 -0.04 1.90 1.83 2x41A1 ARG 48 HB3 0.01 0.09 -0.10 -0.04 1.80 1.76 2x41A1 ARG 48 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 2x41A1 ARG 48 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2x41A1 ARG 48 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2x41A1 ARG 48 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 2x41A1 VAL 49 H 0.02 0.24 -0.29 -0.55 8.24 7.67 2x41A1 VAL 49 HA 0.02 0.22 0.90 -0.75 4.13 4.51 2x41A1 VAL 49 HB 0.04 0.02 0.14 -0.04 2.12 2.28 2x41A1 VAL 49 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 2x41A1 VAL 49 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.86 2x41A1 GLY 50 H 0.01 0.37 -0.21 -0.55 8.43 8.06 2x41A1 GLY 50 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 2x41A1 GLY 50 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 2x41A1 LEU 51 H 0.05 0.33 -0.12 -0.55 8.37 8.08 2x41A1 LEU 51 HA 0.16 0.30 0.84 -0.75 4.35 4.90 2x41A1 LEU 51 HB2 0.09 -0.14 0.09 -0.04 1.64 1.64 2x41A1 LEU 51 HB3 0.14 0.14 -0.06 -0.04 1.64 1.82 2x41A1 LEU 51 HG 0.17 0.03 -0.21 -0.04 1.64 1.59 2x41A1 LEU 51 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 2x41A1 LEU 51 HD23 0.33 0.03 -0.05 -0.04 0.89 1.16 2x41A1 PRO 52 HA -0.10 0.03 0.58 -0.51 4.44 4.44 2x41A1 PRO 52 HB2 -0.34 0.11 -0.17 -0.04 2.28 1.83 2x41A1 PRO 52 HB3 -0.13 0.01 0.04 -0.04 2.02 1.90 2x41A1 PRO 52 HG2 -0.21 0.01 -0.41 -0.04 2.03 1.38 2x41A1 PRO 52 HG3 -0.14 0.13 0.02 -0.04 2.03 2.00 2x41A1 PRO 52 HD2 -0.20 0.04 0.06 -0.04 3.68 3.53 2x41A1 PRO 52 HD3 0.09 0.33 0.31 -0.04 3.65 4.34 2x41A1 ALA 53 H -0.11 0.09 0.10 -0.55 8.40 7.94 2x41A1 ALA 53 HA -0.04 0.14 0.44 -0.75 4.34 4.12 2x41A1 ALA 53 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2x41A1 PHE 54 H 0.20 0.10 0.10 -0.55 8.34 8.20 2x41A1 PHE 54 HA 0.10 0.19 0.87 -0.75 4.62 5.02 2x41A1 PHE 54 HB2 0.07 -0.05 0.02 -0.04 3.15 3.15 2x41A1 PHE 54 HB3 0.13 -0.00 0.01 -0.04 3.06 3.16 2x41A1 PHE 54 HD2 0.10 -0.07 -0.03 -0.04 7.28 7.24 2x41A1 PHE 54 HE2 0.12 0.00 -0.05 -0.04 7.38 7.41 2x41A1 PHE 54 HZ 0.18 0.03 -0.13 -0.04 7.32 7.36 2x41A1 VAL 55 H 0.23 0.16 0.23 -0.55 8.24 8.31 2x41A1 VAL 55 HA 0.13 0.26 1.10 -0.75 4.13 4.87 2x41A1 VAL 55 HB 0.08 0.03 0.28 -0.04 2.12 2.47 2x41A1 VAL 55 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 2x41A1 VAL 55 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 2x41A1 LEU 56 H 0.16 0.72 0.38 -0.55 8.37 9.09 2x41A1 LEU 56 HA 0.15 0.29 1.05 -0.75 4.35 5.08 2x41A1 LEU 56 HB2 0.33 -0.09 0.01 -0.04 1.64 1.84 2x41A1 LEU 56 HB3 0.26 0.03 -0.05 -0.04 1.64 1.84 2x41A1 LEU 56 HG 0.22 0.01 -0.28 -0.04 1.64 1.54 2x41A1 LEU 56 HD13 0.33 -0.00 -0.21 -0.04 0.93 1.01 2x41A1 LEU 56 HD23 0.25 0.00 -0.44 -0.04 0.89 0.66 2x41A1 ALA 57 H 0.07 0.65 0.36 -0.55 8.40 8.94 2x41A1 ALA 57 HA 0.05 -0.15 0.98 -0.75 4.34 4.47 2x41A1 ALA 57 HB3 0.04 0.08 -0.02 -0.04 1.41 1.46 2x41A1 ASP 58 H -0.04 0.17 0.29 -0.55 8.40 8.27 2x41A1 ASP 58 HA -0.07 0.03 0.76 -0.75 4.63 4.60 2x41A1 ASP 58 HB2 -0.05 0.07 0.25 -0.04 2.71 2.94 2x41A1 ASP 58 HB3 -0.06 0.10 0.27 -0.04 2.70 2.97 2x41A1 GLY 59 H 0.00 0.45 -0.02 -0.55 8.43 8.31 2x41A1 GLY 59 HA2 -0.05 0.16 0.32 -0.51 4.01 3.93 2x41A1 GLY 59 HA3 -0.05 0.13 0.39 -0.51 4.01 3.97 2x41A1 PRO 60 HA -0.18 0.07 0.37 -0.51 4.44 4.19 2x41A1 PRO 60 HB2 -0.18 0.03 0.12 -0.04 2.28 2.21 2x41A1 PRO 60 HB3 -0.27 -0.02 0.24 -0.04 2.02 1.93 2x41A1 PRO 60 HG2 -0.15 -0.01 0.17 -0.04 2.03 1.99 2x41A1 PRO 60 HG3 -0.15 0.02 0.20 -0.04 2.03 2.06 2x41A1 PRO 60 HD2 -0.07 0.08 0.24 -0.04 3.68 3.89 2x41A1 PRO 60 HD3 -0.08 0.23 0.27 -0.04 3.65 4.03 2x41A1 ALA 61 H -0.02 0.20 -0.18 -0.55 8.40 7.86 2x41A1 ALA 61 HA 0.02 0.21 0.71 -0.75 4.34 4.53 2x41A1 ALA 61 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2x41A1 GLY 62 H 0.04 0.28 -0.41 -0.55 8.43 7.79 2x41A1 GLY 62 HA2 0.17 -0.03 0.32 -0.51 4.01 3.95 2x41A1 GLY 62 HA3 0.20 0.30 0.73 -0.51 4.01 4.74 2x41A1 LEU 63 H 0.12 0.07 0.11 -0.55 8.37 8.13 2x41A1 LEU 63 HA 0.04 0.14 0.59 -0.75 4.35 4.36 2x41A1 LEU 63 HB2 0.09 -0.02 0.03 -0.04 1.64 1.70 2x41A1 LEU 63 HB3 0.13 -0.08 0.06 -0.04 1.64 1.70 2x41A1 LEU 63 HG 0.03 -0.01 -0.44 -0.04 1.64 1.18 2x41A1 LEU 63 HD13 0.04 0.06 -0.12 -0.04 0.93 0.86 2x41A1 LEU 63 HD23 0.19 -0.01 -0.24 -0.04 0.89 0.80 2x41A1 ARG 64 H 0.00 0.93 0.17 -0.55 8.46 9.01 2x41A1 ARG 64 HA -0.04 0.08 0.87 -0.75 4.34 4.49 2x41A1 ARG 64 HB2 -0.06 0.19 -0.11 -0.04 1.90 1.87 2x41A1 ARG 64 HB3 -0.02 -0.13 0.09 -0.04 1.80 1.70 2x41A1 ARG 64 HG2 0.05 0.01 -0.27 -0.04 1.67 1.41 2x41A1 ARG 64 HG3 -0.26 -0.06 -0.21 -0.04 1.67 1.09 2x41A1 ARG 64 HD2 0.01 -0.08 -0.14 -0.04 3.22 2.97 2x41A1 ARG 64 HD3 -0.08 0.07 -0.21 -0.04 3.22 2.96 2x41A1 ILE 65 H 0.04 0.28 0.01 -0.55 8.25 8.04 2x41A1 ILE 65 HA 0.02 0.12 0.51 -0.75 4.18 4.07 2x41A1 ILE 65 HB -0.11 0.18 0.00 -0.04 1.89 1.92 2x41A1 ILE 65 HG12 -0.11 -0.12 -0.23 -0.04 1.49 0.98 2x41A1 ILE 65 HG13 -0.14 0.11 -0.42 -0.04 1.21 0.71 2x41A1 ILE 65 HG23 -0.03 -0.04 -0.37 -0.04 0.93 0.45 2x41A1 ILE 65 HD13 -0.49 0.01 -0.12 -0.04 0.88 0.23 2x41A1 ASN 66 H -0.06 0.60 0.22 -0.55 8.53 8.74 2x41A1 ASN 66 HA -0.08 0.04 0.49 -0.75 4.76 4.46 2x41A1 ASN 66 HB2 -0.14 0.04 0.03 -0.04 2.88 2.77 2x41A1 ASN 66 HB3 -0.12 0.03 0.05 -0.04 2.79 2.71 2x41A1 ASN 66 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.96 2x41A1 ASN 66 HD22 -0.15 -0.01 -0.07 -0.04 7.74 7.48 2x41A1 PRO 67 HA -0.25 0.12 0.19 -0.51 4.44 3.98 2x41A1 PRO 67 HB2 -0.27 -0.02 -0.06 -0.04 2.28 1.88 2x41A1 PRO 67 HB3 -0.62 -0.00 0.03 -0.04 2.02 1.39 2x41A1 PRO 67 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.94 2x41A1 PRO 67 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 2x41A1 PRO 67 HD2 -0.18 0.02 0.19 -0.04 3.68 3.67 2x41A1 PRO 67 HD3 -0.21 0.19 0.28 -0.04 3.65 3.87 2x41A1 THR 68 H -0.11 0.12 -0.18 -0.55 8.28 7.56 2x41A1 THR 68 HA 0.06 0.30 0.86 -0.75 4.39 4.85 2x41A1 THR 68 HB -0.01 0.06 0.06 -0.04 4.32 4.39 2x41A1 THR 68 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 2x41A1 ARG 69 H 0.04 0.33 0.13 -0.55 8.46 8.41 2x41A1 ARG 69 HA -0.12 0.10 0.71 -0.75 4.34 4.27 2x41A1 ARG 69 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 2x41A1 ARG 69 HB3 -0.11 0.01 0.05 -0.04 1.80 1.70 2x41A1 ARG 69 HG2 -0.26 -0.02 -0.04 -0.04 1.67 1.32 2x41A1 ARG 69 HG3 -0.26 0.02 -0.67 -0.04 1.67 0.71 2x41A1 ARG 69 HD2 -0.39 -0.01 -0.10 -0.04 3.22 2.68 2x41A1 ARG 69 HD3 -0.25 -0.01 -0.03 -0.04 3.22 2.89 2x41A1 GLU 70 H -0.10 0.12 0.11 -0.55 8.60 8.18 2x41A1 GLU 70 HA -0.02 0.04 0.51 -0.75 4.29 4.07 2x41A1 GLU 70 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2x41A1 GLU 70 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 2x41A1 GLU 70 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 2x41A1 GLU 70 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.24 2x41A1 ASN 71 H 0.00 0.09 0.17 -0.55 8.53 8.24 2x41A1 ASN 71 HA 0.01 -0.02 0.33 -0.75 4.76 4.32 2x41A1 ASN 71 HB2 0.01 0.17 -0.04 -0.04 2.88 2.97 2x41A1 ASN 71 HB3 0.01 -0.02 0.19 -0.04 2.79 2.94 2x41A1 ASN 71 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2x41A1 ASN 71 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 2x41A1 ASP 72 H 0.02 0.22 -0.16 -0.55 8.40 7.92 2x41A1 ASP 72 HA 0.04 0.05 0.78 -0.75 4.63 4.75 2x41A1 ASP 72 HB2 0.04 0.19 -0.49 -0.04 2.71 2.42 2x41A1 ASP 72 HB3 0.08 0.05 -0.07 -0.04 2.70 2.72 2x41A1 GLU 73 H 0.03 0.13 0.15 -0.55 8.60 8.37 2x41A1 GLU 73 HA 0.01 0.18 0.78 -0.75 4.29 4.51 2x41A1 GLU 73 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 2x41A1 GLU 73 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2x41A1 GLU 73 HG2 -0.00 0.06 -0.27 -0.04 2.34 2.09 2x41A1 GLU 73 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 2x41A1 ASN 74 H 0.02 -0.03 -0.03 -0.55 8.53 7.95 2x41A1 ASN 74 HA -0.09 0.07 0.57 -0.75 4.76 4.55 2x41A1 ASN 74 HB2 -0.07 -0.02 0.06 -0.04 2.88 2.81 2x41A1 ASN 74 HB3 -0.38 0.20 0.08 -0.04 2.79 2.65 2x41A1 ASN 74 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 2x41A1 ASN 74 HD22 0.06 0.02 0.05 -0.04 7.74 7.83 2x41A1 THR 75 H -0.23 0.09 0.24 -0.55 8.28 7.83 2x41A1 THR 75 HA -0.24 0.28 0.89 -0.75 4.39 4.57 2x41A1 THR 75 HB -0.02 -0.05 0.18 -0.04 4.32 4.39 2x41A1 THR 75 HG23 0.10 -0.06 -0.06 -0.04 1.22 1.16 2x41A1 TYR 76 H -0.29 0.43 0.24 -0.55 8.29 8.11 2x41A1 TYR 76 HA 0.01 0.19 0.77 -0.75 4.56 4.77 2x41A1 TYR 76 HB2 -0.26 0.18 0.05 -0.04 3.06 2.99 2x41A1 TYR 76 HB3 -0.51 -0.04 0.09 -0.04 2.98 2.47 2x41A1 TYR 76 HD2 -0.01 0.05 -0.19 -0.04 7.15 6.96 2x41A1 TYR 76 HE2 0.06 -0.04 -0.12 -0.04 6.85 6.70 2x41A1 TYR 77 H 0.06 -0.00 0.01 -0.55 8.29 7.80 2x41A1 TYR 77 HA 0.05 0.19 0.49 -0.75 4.56 4.54 2x41A1 TYR 77 HB2 0.06 -0.06 0.09 -0.04 3.06 3.11 2x41A1 TYR 77 HB3 0.03 -0.07 0.09 -0.04 2.98 2.99 2x41A1 TYR 77 HD2 0.04 0.15 -0.01 -0.04 7.15 7.28 2x41A1 TYR 77 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2x41A1 THR 78 H 0.21 0.29 0.20 -0.55 8.28 8.44 2x41A1 THR 78 HA 0.26 0.17 0.83 -0.75 4.39 4.89 2x41A1 THR 78 HB 0.09 0.12 -0.12 -0.04 4.32 4.37 2x41A1 THR 78 HG23 0.07 0.14 -0.31 -0.04 1.22 1.08 2x41A1 THR 79 H 0.15 0.16 0.10 -0.55 8.28 8.15 2x41A1 THR 79 HA -0.10 0.05 0.78 -0.75 4.39 4.36 2x41A1 THR 79 HB -0.00 0.03 0.04 -0.04 4.32 4.35 2x41A1 THR 79 HG23 -0.61 0.02 -0.25 -0.04 1.22 0.34 2x41A1 ALA 80 H -0.17 0.08 0.16 -0.55 8.40 7.93 2x41A1 ALA 80 HA 0.04 0.35 0.85 -0.75 4.34 4.83 2x41A1 ALA 80 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 2x41A1 PHE 81 H 0.29 0.84 0.27 -0.55 8.34 9.19 2x41A1 PHE 81 HA 0.03 0.01 0.54 -0.75 4.62 4.44 2x41A1 PHE 81 HB2 0.01 0.09 -0.00 -0.04 3.15 3.21 2x41A1 PHE 81 HB3 0.02 0.06 0.07 -0.04 3.06 3.16 2x41A1 PHE 81 HD2 0.03 0.12 -0.04 -0.04 7.28 7.36 2x41A1 PHE 81 HE2 0.02 -0.05 -0.10 -0.04 7.38 7.21 2x41A1 PHE 81 HZ -0.05 -0.07 -0.07 -0.04 7.32 7.09 2x41A1 PRO 82 HA 0.08 0.05 0.57 -0.51 4.44 4.63 2x41A1 PRO 82 HB2 0.07 0.00 -0.12 -0.04 2.28 2.19 2x41A1 PRO 82 HB3 0.07 0.02 0.01 -0.04 2.02 2.07 2x41A1 PRO 82 HG2 0.10 -0.05 -0.08 -0.04 2.03 1.97 2x41A1 PRO 82 HG3 0.07 0.08 0.08 -0.04 2.03 2.23 2x41A1 PRO 82 HD2 0.31 0.05 0.20 -0.04 3.68 4.20 2x41A1 PRO 82 HD3 0.10 0.12 0.17 -0.04 3.65 4.00 2x41A1 VAL 83 H 0.05 0.45 0.36 -0.55 8.24 8.55 2x41A1 VAL 83 HA 0.02 0.14 0.53 -0.75 4.13 4.06 2x41A1 VAL 83 HB 0.16 0.09 0.13 -0.04 2.12 2.46 2x41A1 VAL 83 HG13 0.16 0.04 0.16 -0.04 0.97 1.28 2x41A1 VAL 83 HG23 0.02 -0.03 0.12 -0.04 0.95 1.01 2x41A1 GLU 84 H -0.17 0.13 0.23 -0.55 8.60 8.25 2x41A1 GLU 84 HA -0.18 0.05 0.20 -0.75 4.29 3.61 2x41A1 GLU 84 HB2 -0.40 -0.08 -0.23 -0.04 2.09 1.34 2x41A1 GLU 84 HB3 -0.71 -0.05 -0.39 -0.04 1.99 0.80 2x41A1 GLU 84 HG2 -0.45 0.04 0.01 -0.04 2.34 1.90 2x41A1 GLU 84 HG3 -0.37 -0.04 0.07 -0.04 2.34 1.96 2x41A1 ILE 85 H -0.23 0.49 -0.02 -0.55 8.25 7.94 2x41A1 ILE 85 HA -0.19 0.20 0.50 -0.75 4.18 3.92 2x41A1 ILE 85 HB -0.21 0.21 0.15 -0.04 1.89 2.00 2x41A1 ILE 85 HG12 -0.92 -0.06 -0.05 -0.04 1.49 0.42 2x41A1 ILE 85 HG13 -0.01 0.11 0.03 -0.04 1.21 1.30 2x41A1 ILE 85 HG23 -0.81 0.00 -0.10 -0.04 0.93 -0.02 2x41A1 ILE 85 HD13 -0.19 -0.04 -0.17 -0.04 0.88 0.44 2x41A1 MET 86 H -0.40 0.23 -0.36 -0.55 8.47 7.39 2x41A1 MET 86 HA -0.77 0.14 0.56 -0.75 4.52 3.70 2x41A1 MET 86 HB2 -0.24 -0.15 0.01 -0.04 2.15 1.73 2x41A1 MET 86 HB3 -0.09 0.15 0.02 -0.04 2.03 2.07 2x41A1 MET 86 HG2 0.07 0.02 -0.30 -0.04 2.63 2.38 2x41A1 MET 86 HG3 0.33 0.13 -0.19 -0.04 2.56 2.78 2x41A1 MET 86 HE3 0.22 -0.01 -0.22 -0.04 2.10 2.06 2x41A1 LEU 87 H -0.12 0.49 -0.10 -0.55 8.37 8.09 2x41A1 LEU 87 HA -0.00 0.05 0.35 -0.75 4.35 3.99 2x41A1 LEU 87 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 2x41A1 LEU 87 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.48 2x41A1 LEU 87 HG -0.03 0.19 -0.36 -0.04 1.64 1.40 2x41A1 LEU 87 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2x41A1 LEU 87 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 2x41A1 ALA 88 H -0.07 0.71 -0.22 -0.55 8.40 8.27 2x41A1 ALA 88 HA -0.22 -0.06 0.38 -0.75 4.34 3.68 2x41A1 ALA 88 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.36 2x41A1 SER 89 H -0.09 0.27 -0.42 -0.55 8.46 7.67 2x41A1 SER 89 HA 0.22 0.17 0.43 -0.75 4.49 4.56 2x41A1 SER 89 HB2 0.20 0.22 0.20 -0.04 3.95 4.52 2x41A1 SER 89 HB3 0.37 -0.10 0.01 -0.04 3.93 4.18 2x41A1 THR 90 H 0.04 0.29 -0.60 -0.55 8.28 7.47 2x41A1 THR 90 HA 0.14 0.43 0.48 -0.75 4.39 4.69 2x41A1 THR 90 HB 0.07 -0.09 -0.03 -0.04 4.32 4.23 2x41A1 THR 90 HG23 0.05 0.00 -0.21 -0.04 1.22 1.03 2x41A1 TRP 91 H -0.02 0.48 -0.31 -0.55 7.97 7.57 2x41A1 TRP 91 HA -0.16 -0.05 0.22 -0.75 4.62 3.88 2x41A1 TRP 91 HB2 -0.05 0.24 -0.15 -0.04 3.23 3.22 2x41A1 TRP 91 HB3 -0.05 -0.15 0.12 -0.04 3.23 3.12 2x41A1 TRP 91 HD1 -0.09 0.32 -0.26 -0.04 7.22 7.15 2x41A1 TRP 91 HE1 -0.17 0.30 -0.40 -0.04 10.20 9.89 2x41A1 TRP 91 HE3 -0.62 -0.04 -0.06 -0.04 7.59 6.83 2x41A1 TRP 91 HZ2 -0.84 0.05 0.01 -0.04 7.44 6.61 2x41A1 TRP 91 HZ3 -0.30 -0.07 -0.09 -0.04 7.13 6.63 2x41A1 TRP 91 HH2 -0.38 -0.14 -0.09 -0.04 7.19 6.53 2x41A1 ASN 92 H 0.07 0.16 -0.46 -0.55 8.53 7.75 2x41A1 ASN 92 HA 0.10 0.15 0.85 -0.75 4.76 5.11 2x41A1 ASN 92 HB2 0.07 0.34 -0.17 -0.04 2.88 3.08 2x41A1 ASN 92 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 2x41A1 ASN 92 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2x41A1 ASN 92 HD22 0.02 0.15 -0.05 -0.04 7.74 7.83 2x41A1 ARG 93 H 0.07 0.27 0.05 -0.55 8.46 8.30 2x41A1 ARG 93 HA -0.00 0.10 0.36 -0.75 4.34 4.05 2x41A1 ARG 93 HB2 -0.04 -0.04 0.12 -0.04 1.90 1.89 2x41A1 ARG 93 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.75 2x41A1 ARG 93 HG2 0.02 0.04 -0.10 -0.04 1.67 1.59 2x41A1 ARG 93 HG3 0.02 0.03 -0.02 -0.04 1.67 1.66 2x41A1 ARG 93 HD2 -0.14 -0.01 0.03 -0.04 3.22 3.06 2x41A1 ARG 93 HD3 -0.10 0.04 0.00 -0.04 3.22 3.12 2x41A1 GLU 94 H -0.02 0.14 -0.05 -0.55 8.60 8.12 2x41A1 GLU 94 HA -0.02 0.10 0.39 -0.75 4.29 4.00 2x41A1 GLU 94 HB2 -0.03 0.04 0.11 -0.04 2.09 2.16 2x41A1 GLU 94 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2x41A1 GLU 94 HG2 -0.00 0.00 -0.24 -0.04 2.34 2.07 2x41A1 GLU 94 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 2x41A1 LEU 95 H 0.01 0.10 -0.37 -0.55 8.37 7.57 2x41A1 LEU 95 HA 0.03 0.02 0.32 -0.75 4.35 3.96 2x41A1 LEU 95 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 2x41A1 LEU 95 HB3 0.03 0.17 0.02 -0.04 1.64 1.83 2x41A1 LEU 95 HG 0.05 0.01 -0.18 -0.04 1.64 1.48 2x41A1 LEU 95 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 2x41A1 LEU 95 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 2x41A1 LEU 96 H 0.01 0.45 -0.18 -0.55 8.37 8.10 2x41A1 LEU 96 HA 0.05 0.02 0.40 -0.75 4.35 4.06 2x41A1 LEU 96 HB2 -0.01 0.07 0.16 -0.04 1.64 1.81 2x41A1 LEU 96 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.50 2x41A1 LEU 96 HG -0.13 -0.06 -0.03 -0.04 1.64 1.37 2x41A1 LEU 96 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2x41A1 LEU 96 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 2x41A1 GLU 97 H -0.01 0.53 -0.24 -0.55 8.60 8.34 2x41A1 GLU 97 HA -0.07 0.20 0.47 -0.75 4.29 4.13 2x41A1 GLU 97 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.12 2x41A1 GLU 97 HB3 -0.03 0.11 0.15 -0.04 1.99 2.19 2x41A1 GLU 97 HG2 -0.05 -0.04 -0.11 -0.04 2.34 2.09 2x41A1 GLU 97 HG3 -0.08 -0.01 0.06 -0.04 2.34 2.27 2x41A1 GLU 98 H -0.01 0.45 -0.11 -0.55 8.60 8.39 2x41A1 GLU 98 HA -0.02 0.02 0.48 -0.75 4.29 4.01 2x41A1 GLU 98 HB2 0.03 0.15 0.16 -0.04 2.09 2.39 2x41A1 GLU 98 HB3 0.05 -0.07 -0.00 -0.04 1.99 1.92 2x41A1 GLU 98 HG2 0.01 0.13 0.02 -0.04 2.34 2.46 2x41A1 GLU 98 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.26 2x41A1 VAL 99 H 0.00 0.54 -0.19 -0.55 8.24 8.04 2x41A1 VAL 99 HA -0.12 -0.03 0.42 -0.75 4.13 3.64 2x41A1 VAL 99 HB 0.04 0.15 0.14 -0.04 2.12 2.42 2x41A1 VAL 99 HG13 -0.42 -0.01 -0.13 -0.04 0.97 0.37 2x41A1 VAL 99 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 2x41A1 GLY 100 H -0.10 0.53 -0.18 -0.55 8.43 8.13 2x41A1 GLY 100 HA2 -0.72 -0.02 0.39 -0.51 4.01 3.15 2x41A1 GLY 100 HA3 -0.57 0.17 0.35 -0.51 4.01 3.46 2x41A1 LYS 101 H -0.15 0.56 -0.13 -0.55 8.42 8.14 2x41A1 LYS 101 HA -0.14 0.28 0.32 -0.75 4.32 4.03 2x41A1 LYS 101 HB2 -0.05 0.03 0.16 -0.04 1.87 1.97 2x41A1 LYS 101 HB3 -0.04 -0.07 -0.00 -0.04 1.79 1.64 2x41A1 LYS 101 HG2 -0.08 0.14 0.10 -0.04 1.46 1.58 2x41A1 LYS 101 HG3 -0.08 0.21 0.10 -0.04 1.46 1.64 2x41A1 LYS 101 HD2 -0.02 -0.07 0.00 -0.04 1.69 1.57 2x41A1 LYS 101 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 2x41A1 LYS 101 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.93 2x41A1 LYS 101 HE3 -0.04 -0.02 -0.13 -0.04 2.99 2.75 2x41A1 ALA 102 H -0.10 0.59 -0.15 -0.55 8.40 8.19 2x41A1 ALA 102 HA -0.28 -0.03 0.36 -0.75 4.34 3.64 2x41A1 ALA 102 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2x41A1 MET 103 H -0.26 0.64 -0.10 -0.55 8.47 8.21 2x41A1 MET 103 HA -0.03 -0.06 0.47 -0.75 4.52 4.14 2x41A1 MET 103 HB2 -0.20 0.14 0.10 -0.04 2.15 2.15 2x41A1 MET 103 HB3 -0.05 -0.06 -0.05 -0.04 2.03 1.82 2x41A1 MET 103 HG2 -0.00 -0.11 0.03 -0.04 2.63 2.51 2x41A1 MET 103 HG3 -0.68 0.12 0.02 -0.04 2.56 1.98 2x41A1 MET 103 HE3 0.08 0.01 -0.10 -0.04 2.10 2.05 2x41A1 GLY 104 H -0.21 0.73 -0.22 -0.55 8.43 8.19 2x41A1 GLY 104 HA2 -0.15 -0.05 0.36 -0.51 4.01 3.66 2x41A1 GLY 104 HA3 -0.17 0.22 0.39 -0.51 4.01 3.93 2x41A1 GLU 105 H -0.09 0.64 -0.14 -0.55 8.60 8.46 2x41A1 GLU 105 HA 0.01 0.08 0.47 -0.75 4.29 4.09 2x41A1 GLU 105 HB2 0.07 0.07 0.12 -0.04 2.09 2.31 2x41A1 GLU 105 HB3 0.12 0.08 0.13 -0.04 1.99 2.28 2x41A1 GLU 105 HG2 0.10 -0.07 -0.06 -0.04 2.34 2.28 2x41A1 GLU 105 HG3 0.08 0.04 0.07 -0.04 2.34 2.49 2x41A1 GLU 106 H -0.02 0.41 -0.21 -0.55 8.60 8.23 2x41A1 GLU 106 HA 0.03 -0.04 0.42 -0.75 4.29 3.95 2x41A1 GLU 106 HB2 0.11 0.13 0.16 -0.04 2.09 2.45 2x41A1 GLU 106 HB3 0.26 -0.00 0.01 -0.04 1.99 2.22 2x41A1 GLU 106 HG2 0.28 -0.10 -0.05 -0.04 2.34 2.43 2x41A1 GLU 106 HG3 -0.02 0.27 0.08 -0.04 2.34 2.63 2x41A1 VAL 107 H 0.02 0.65 -0.07 -0.55 8.24 8.28 2x41A1 VAL 107 HA 0.08 -0.03 0.35 -0.75 4.13 3.77 2x41A1 VAL 107 HB -0.06 0.16 0.12 -0.04 2.12 2.30 2x41A1 VAL 107 HG13 -0.04 0.00 -0.37 -0.04 0.97 0.53 2x41A1 VAL 107 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2x41A1 ARG 108 H -0.01 0.65 -0.11 -0.55 8.46 8.44 2x41A1 ARG 108 HA 0.03 0.14 0.40 -0.75 4.34 4.16 2x41A1 ARG 108 HB2 -0.05 0.17 0.16 -0.04 1.90 2.14 2x41A1 ARG 108 HB3 0.02 0.00 0.21 -0.04 1.80 1.99 2x41A1 ARG 108 HG2 0.12 -0.13 -0.23 -0.04 1.67 1.39 2x41A1 ARG 108 HG3 -0.16 0.00 0.04 -0.04 1.67 1.50 2x41A1 ARG 108 HD2 -0.45 -0.08 -0.02 -0.04 3.22 2.62 2x41A1 ARG 108 HD3 -0.14 0.34 0.07 -0.04 3.22 3.46 2x41A1 GLU 109 H 0.05 0.62 -0.05 -0.55 8.60 8.67 2x41A1 GLU 109 HA 0.24 -0.00 0.42 -0.75 4.29 4.20 2x41A1 GLU 109 HB2 -0.09 0.12 0.08 -0.04 2.09 2.15 2x41A1 GLU 109 HB3 -0.03 -0.28 0.07 -0.04 1.99 1.71 2x41A1 GLU 109 HG2 0.08 0.24 0.12 -0.04 2.34 2.73 2x41A1 GLU 109 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.26 2x41A1 TYR 110 H 0.08 0.51 -0.41 -0.55 8.29 7.92 2x41A1 TYR 110 HA 0.07 0.10 0.84 -0.75 4.56 4.81 2x41A1 TYR 110 HB2 0.03 0.18 0.05 -0.04 3.06 3.28 2x41A1 TYR 110 HB3 -0.00 -0.05 0.09 -0.04 2.98 2.98 2x41A1 TYR 110 HD2 0.16 -0.01 -0.03 -0.04 7.15 7.24 2x41A1 TYR 110 HE2 0.17 0.08 -0.01 -0.04 6.85 7.05 2x41A1 GLY 111 H -0.17 0.41 -0.33 -0.55 8.43 7.79 2x41A1 GLY 111 HA2 -0.68 0.04 0.26 -0.51 4.01 3.12 2x41A1 GLY 111 HA3 -1.24 0.03 0.33 -0.51 4.01 2.61 2x41A1 VAL 112 H -0.03 0.53 -0.07 -0.55 8.24 8.13 2x41A1 VAL 112 HA 0.03 0.05 0.81 -0.75 4.13 4.26 2x41A1 VAL 112 HB 0.03 0.05 -0.04 -0.04 2.12 2.12 2x41A1 VAL 112 HG13 0.05 -0.04 -0.26 -0.04 0.97 0.67 2x41A1 VAL 112 HG23 0.02 0.00 -0.23 -0.04 0.95 0.71 2x41A1 ASP 113 H 0.13 0.43 0.34 -0.55 8.40 8.75 2x41A1 ASP 113 HA 0.15 0.21 0.89 -0.75 4.63 5.13 2x41A1 ASP 113 HB2 0.31 0.03 0.20 -0.04 2.71 3.21 2x41A1 ASP 113 HB3 0.40 0.01 0.10 -0.04 2.70 3.17 2x41A1 VAL 114 H 0.12 0.42 0.31 -0.55 8.24 8.55 2x41A1 VAL 114 HA -0.06 0.27 1.04 -0.75 4.13 4.62 2x41A1 VAL 114 HB 0.19 -0.12 -0.00 -0.04 2.12 2.15 2x41A1 VAL 114 HG13 0.08 0.00 -0.42 -0.04 0.97 0.59 2x41A1 VAL 114 HG23 0.37 -0.01 -0.25 -0.04 0.95 1.02 2x41A1 LEU 115 H -0.11 0.79 0.24 -0.55 8.37 8.74 2x41A1 LEU 115 HA -0.00 0.20 0.81 -0.75 4.35 4.61 2x41A1 LEU 115 HB2 -0.06 0.00 -0.04 -0.04 1.64 1.50 2x41A1 LEU 115 HB3 -0.09 0.05 0.12 -0.04 1.64 1.68 2x41A1 LEU 115 HG 0.02 -0.08 -0.49 -0.04 1.64 1.04 2x41A1 LEU 115 HD13 0.01 0.06 -0.26 -0.04 0.93 0.70 2x41A1 LEU 115 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 2x41A1 LEU 116 H -0.02 0.83 0.25 -0.55 8.37 8.88 2x41A1 LEU 116 HA -0.03 0.10 0.40 -0.75 4.35 4.07 2x41A1 LEU 116 HB2 -0.11 -0.08 0.10 -0.04 1.64 1.51 2x41A1 LEU 116 HB3 -0.15 -0.06 0.02 -0.04 1.64 1.40 2x41A1 LEU 116 HG -0.01 0.12 -0.26 -0.04 1.64 1.45 2x41A1 LEU 116 HD13 -0.34 -0.03 -0.18 -0.04 0.93 0.35 2x41A1 LEU 116 HD23 0.09 0.01 -0.28 -0.04 0.89 0.66 2x41A1 ALA 117 H -0.01 0.56 0.15 -0.55 8.40 8.55 2x41A1 ALA 117 HA -0.08 -0.07 0.43 -0.75 4.34 3.87 2x41A1 ALA 117 HB3 0.02 -0.01 -0.38 -0.04 1.41 1.00 2x41A1 PRO 118 HA -0.21 0.03 0.39 -0.51 4.44 4.14 2x41A1 PRO 118 HB2 -0.19 0.14 -0.05 -0.04 2.28 2.14 2x41A1 PRO 118 HB3 -0.55 0.06 0.06 -0.04 2.02 1.55 2x41A1 PRO 118 HG2 0.07 -0.04 -0.01 -0.04 2.03 2.00 2x41A1 PRO 118 HG3 0.26 0.09 0.08 -0.04 2.03 2.42 2x41A1 PRO 118 HD2 0.05 -0.02 0.00 -0.04 3.68 3.68 2x41A1 PRO 118 HD3 0.26 0.16 0.35 -0.04 3.65 4.38 2x41A1 ALA 119 H -0.25 0.16 0.24 -0.55 8.40 8.00 2x41A1 ALA 119 HA -0.16 0.16 0.87 -0.75 4.34 4.45 2x41A1 ALA 119 HB3 0.05 0.07 0.16 -0.04 1.41 1.64 2x41A1 MET 120 H -0.15 0.60 0.42 -0.55 8.47 8.80 2x41A1 MET 120 HA -0.21 0.07 0.83 -0.75 4.52 4.46 2x41A1 MET 120 HB2 -0.25 -0.07 0.05 -0.04 2.15 1.83 2x41A1 MET 120 HB3 -0.06 0.11 -0.28 -0.04 2.03 1.76 2x41A1 MET 120 HG2 -0.27 0.11 -0.09 -0.04 2.63 2.34 2x41A1 MET 120 HG3 -1.29 -0.09 -0.19 -0.04 2.56 0.95 2x41A1 MET 120 HE3 -0.36 0.01 -0.31 -0.04 2.10 1.40 2x41A1 ASN 121 H -0.64 0.07 0.15 -0.55 8.53 7.57 2x41A1 ASN 121 HA -0.00 0.04 0.61 -0.75 4.76 4.66 2x41A1 ASN 121 HB2 -1.55 0.03 0.04 -0.04 2.88 1.37 2x41A1 ASN 121 HB3 -0.20 0.01 -0.05 -0.04 2.79 2.51 2x41A1 ASN 121 HD21 0.22 0.61 0.22 -0.04 7.03 8.04 2x41A1 ASN 121 HD22 0.19 -0.14 0.11 -0.04 7.74 7.85 2x41A1 ILE 122 H 0.12 -0.01 0.13 -0.55 8.25 7.95 2x41A1 ILE 122 HA -0.09 0.28 0.41 -0.75 4.18 4.02 2x41A1 ILE 122 HB 0.27 -0.14 0.03 -0.04 1.89 2.00 2x41A1 ILE 122 HG12 0.06 -0.04 0.06 -0.04 1.49 1.53 2x41A1 ILE 122 HG13 -0.20 0.03 -0.18 -0.04 1.21 0.82 2x41A1 ILE 122 HG23 -0.03 -0.03 -0.30 -0.04 0.93 0.53 2x41A1 ILE 122 HD13 -0.09 0.04 -0.27 -0.04 0.88 0.52 2x41A1 HIS 123 H -0.05 0.56 0.07 -0.55 8.41 8.44 2x41A1 HIS 123 HA 0.15 0.09 0.55 -0.75 4.63 4.66 2x41A1 HIS 123 HB2 0.13 -0.11 -0.03 -0.04 3.26 3.20 2x41A1 HIS 123 HB3 0.12 -0.02 -0.08 -0.04 3.20 3.19 2x41A1 HIS 123 HD2 0.24 -0.05 -0.20 -0.04 6.97 6.91 2x41A1 HIS 123 HE1 -0.01 0.28 -0.38 -0.04 7.75 7.60 2x41A1 ARG 124 H 0.19 0.38 0.05 -0.55 8.46 8.54 2x41A1 ARG 124 HA 0.10 0.06 0.46 -0.75 4.34 4.21 2x41A1 ARG 124 HB2 0.19 -0.01 0.02 -0.04 1.90 2.06 2x41A1 ARG 124 HB3 0.07 0.06 0.14 -0.04 1.80 2.03 2x41A1 ARG 124 HG2 -0.10 0.01 -0.27 -0.04 1.67 1.27 2x41A1 ARG 124 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 2x41A1 ARG 124 HD2 -1.02 -0.01 -0.05 -0.04 3.22 2.11 2x41A1 ARG 124 HD3 -0.41 0.03 -0.08 -0.04 3.22 2.72 2x41A1 ASN 125 H 0.05 0.21 0.04 -0.55 8.53 8.29 2x41A1 ASN 125 HA -0.08 0.22 0.83 -0.75 4.76 4.98 2x41A1 ASN 125 HB2 -0.17 0.05 -0.13 -0.04 2.88 2.58 2x41A1 ASN 125 HB3 -0.44 -0.03 0.09 -0.04 2.79 2.37 2x41A1 ASN 125 HD21 -0.03 0.07 -0.03 -0.04 7.03 7.00 2x41A1 ASN 125 HD22 -0.14 0.11 0.04 -0.04 7.74 7.71 2x41A1 PRO 126 HA -0.03 0.11 0.36 -0.51 4.44 4.36 2x41A1 PRO 126 HB2 0.07 0.12 -0.03 -0.04 2.28 2.40 2x41A1 PRO 126 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2x41A1 PRO 126 HG2 0.02 0.02 0.00 -0.04 2.03 2.03 2x41A1 PRO 126 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2x41A1 PRO 126 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 2x41A1 PRO 126 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2x41A1 LEU 127 H -0.28 0.03 -0.48 -0.55 8.37 7.09 2x41A1 LEU 127 HA -0.03 0.17 0.37 -0.75 4.35 4.11 2x41A1 LEU 127 HB2 -0.73 -0.02 -0.06 -0.04 1.64 0.79 2x41A1 LEU 127 HB3 -0.02 0.17 -0.02 -0.04 1.64 1.72 2x41A1 LEU 127 HG -0.17 -0.05 -0.11 -0.04 1.64 1.27 2x41A1 LEU 127 HD13 -0.48 0.04 -0.11 -0.04 0.93 0.34 2x41A1 LEU 127 HD23 -0.18 -0.01 -0.36 -0.04 0.89 0.30 2x41A1 CYS 128 H -0.09 0.31 -0.21 -0.55 8.50 7.96 2x41A1 CYS 128 HA 0.30 -0.10 0.48 -0.75 4.58 4.50 2x41A1 CYS 128 HB2 0.23 0.22 0.16 -0.04 2.97 3.54 2x41A1 CYS 128 HB3 0.16 0.06 0.07 -0.04 2.97 3.22 2x41A1 GLY 129 H 0.19 0.00 0.24 -0.55 8.43 8.31 2x41A1 GLY 129 HA2 0.15 0.07 0.35 -0.51 4.01 4.08 2x41A1 GLY 129 HA3 0.17 0.51 0.52 -0.51 4.01 4.70 2x41A1 ARG 130 H 0.06 -0.00 -0.50 -0.55 8.46 7.46 2x41A1 ARG 130 HA -0.17 0.22 0.75 -0.75 4.34 4.38 2x41A1 ARG 130 HB2 -0.21 0.03 -0.12 -0.04 1.90 1.55 2x41A1 ARG 130 HB3 -0.64 0.03 0.02 -0.04 1.80 1.18 2x41A1 ARG 130 HG2 0.00 0.05 -0.23 -0.04 1.67 1.46 2x41A1 ARG 130 HG3 0.04 -0.09 -0.25 -0.04 1.67 1.33 2x41A1 ARG 130 HD2 0.04 -0.08 0.00 -0.04 3.22 3.14 2x41A1 ARG 130 HD3 0.07 0.05 -0.07 -0.04 3.22 3.23 2x41A1 ASN 131 H -0.00 0.44 -0.33 -0.55 8.53 8.10 2x41A1 ASN 131 HA 0.09 0.01 0.25 -0.75 4.76 4.35 2x41A1 ASN 131 HB2 -0.01 0.13 0.00 -0.04 2.88 2.97 2x41A1 ASN 131 HB3 -0.27 0.05 -0.06 -0.04 2.79 2.46 2x41A1 ASN 131 HD21 0.01 0.32 0.14 -0.04 7.03 7.45 2x41A1 ASN 131 HD22 -0.03 0.23 -0.02 -0.04 7.74 7.88 2x41A1 PHE 132 H 0.14 0.08 -0.40 -0.55 8.34 7.61 2x41A1 PHE 132 HA -0.13 0.20 0.43 -0.75 4.62 4.36 2x41A1 PHE 132 HB2 -0.04 -0.03 0.11 -0.04 3.15 3.14 2x41A1 PHE 132 HB3 -0.02 0.01 0.07 -0.04 3.06 3.07 2x41A1 PHE 132 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 2x41A1 PHE 132 HE2 -0.05 0.07 -0.04 -0.04 7.38 7.32 2x41A1 PHE 132 HZ -0.04 0.07 -0.13 -0.04 7.32 7.17 2x41A1 GLU 133 H -1.29 0.34 -0.35 -0.55 8.60 6.74 2x41A1 GLU 133 HA -0.43 0.01 1.02 -0.75 4.29 4.13 2x41A1 GLU 133 HB2 -0.44 -0.02 0.24 -0.04 2.09 1.83 2x41A1 GLU 133 HB3 -0.84 -0.01 0.04 -0.04 1.99 1.14 2x41A1 GLU 133 HG2 -1.41 -0.01 0.06 -0.04 2.34 0.94 2x41A1 GLU 133 HG3 -0.74 0.01 -0.04 -0.04 2.34 1.53 2x41A1 TYR 134 H -0.25 0.54 -0.31 -0.55 8.29 7.72 2x41A1 TYR 134 HA -0.41 0.25 0.71 -0.75 4.56 4.35 2x41A1 TYR 134 HB2 0.04 0.01 -0.13 -0.04 3.06 2.94 2x41A1 TYR 134 HB3 -0.21 0.12 -0.02 -0.04 2.98 2.83 2x41A1 TYR 134 HD2 -0.02 0.10 -0.28 -0.04 7.15 6.91 2x41A1 TYR 134 HE2 0.10 -0.05 -0.16 -0.04 6.85 6.71 2x41A1 TYR 135 H -0.20 0.11 0.05 -0.55 8.29 7.70 2x41A1 TYR 135 HA -0.17 0.19 0.24 -0.75 4.56 4.07 2x41A1 TYR 135 HB2 -0.24 -0.09 0.14 -0.04 3.06 2.83 2x41A1 TYR 135 HB3 -0.25 -0.00 -0.08 -0.04 2.98 2.61 2x41A1 TYR 135 HD2 -0.22 0.01 0.00 -0.04 7.15 6.90 2x41A1 TYR 135 HE2 -0.23 -0.01 -0.09 -0.04 6.85 6.48 2x41A1 SER 136 H -0.35 0.18 0.08 -0.55 8.46 7.83 2x41A1 SER 136 HA 0.02 0.31 0.89 -0.75 4.49 4.95 2x41A1 SER 136 HB2 -0.12 0.15 -0.36 -0.04 3.95 3.58 2x41A1 SER 136 HB3 -0.09 0.00 -0.01 -0.04 3.93 3.79 2x41A1 GLU 137 H 0.27 0.51 0.37 -0.55 8.60 9.21 2x41A1 GLU 137 HA 0.08 -0.03 0.79 -0.75 4.29 4.38 2x41A1 GLU 137 HB2 0.14 0.04 0.19 -0.04 2.09 2.42 2x41A1 GLU 137 HB3 0.29 0.04 0.24 -0.04 1.99 2.52 2x41A1 GLU 137 HG2 0.35 0.19 0.17 -0.04 2.34 3.01 2x41A1 GLU 137 HG3 0.10 -0.01 -0.08 -0.04 2.34 2.31 2x41A1 ASP 138 H 0.06 0.10 -0.13 -0.55 8.40 7.88 2x41A1 ASP 138 HA -0.03 0.32 0.95 -0.75 4.63 5.12 2x41A1 ASP 138 HB2 -0.10 0.00 0.02 -0.04 2.71 2.60 2x41A1 ASP 138 HB3 0.14 -0.01 0.13 -0.04 2.70 2.92 2x41A1 PRO 139 HA -0.07 0.05 0.38 -0.51 4.44 4.28 2x41A1 PRO 139 HB2 -0.02 0.03 -0.10 -0.04 2.28 2.15 2x41A1 PRO 139 HB3 -0.03 0.24 0.20 -0.04 2.02 2.38 2x41A1 PRO 139 HG2 0.02 0.02 0.16 -0.04 2.03 2.19 2x41A1 PRO 139 HG3 -0.01 0.34 0.29 -0.04 2.03 2.62 2x41A1 PRO 139 HD2 -0.00 0.05 0.33 -0.04 3.68 4.01 2x41A1 PRO 139 HD3 -0.08 0.22 0.32 -0.04 3.65 4.07 2x41A1 VAL 140 H 0.02 0.14 -0.14 -0.55 8.24 7.71 2x41A1 VAL 140 HA -0.01 0.17 0.52 -0.75 4.13 4.05 2x41A1 VAL 140 HB 0.10 -0.07 0.00 -0.04 2.12 2.12 2x41A1 VAL 140 HG13 0.19 0.01 -0.38 -0.04 0.97 0.76 2x41A1 VAL 140 HG23 0.04 0.06 0.03 -0.04 0.95 1.04 2x41A1 LEU 141 H -0.04 0.05 -0.15 -0.55 8.37 7.68 2x41A1 LEU 141 HA -0.41 0.12 0.42 -0.75 4.35 3.73 2x41A1 LEU 141 HB2 -0.54 0.00 0.05 -0.04 1.64 1.12 2x41A1 LEU 141 HB3 -0.24 -0.05 0.08 -0.04 1.64 1.39 2x41A1 LEU 141 HG -0.61 -0.02 -0.22 -0.04 1.64 0.76 2x41A1 LEU 141 HD13 -1.48 0.03 0.01 -0.04 0.93 -0.55 2x41A1 LEU 141 HD23 -1.19 0.04 0.00 -0.04 0.89 -0.30 2x41A1 SER 142 H -0.14 0.43 -0.21 -0.55 8.46 7.99 2x41A1 SER 142 HA -0.25 0.02 0.28 -0.75 4.49 3.79 2x41A1 SER 142 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.83 2x41A1 SER 142 HB3 -0.13 0.01 0.10 -0.04 3.93 3.87 2x41A1 GLY 143 H -0.13 0.59 -0.11 -0.55 8.43 8.23 2x41A1 GLY 143 HA2 -0.18 0.04 0.44 -0.51 4.01 3.80 2x41A1 GLY 143 HA3 -0.14 0.12 0.41 -0.51 4.01 3.89 2x41A1 GLU 144 H -0.08 0.54 -0.26 -0.55 8.60 8.25 2x41A1 GLU 144 HA -0.07 0.05 0.40 -0.75 4.29 3.92 2x41A1 GLU 144 HB2 0.22 0.09 0.13 -0.04 2.09 2.49 2x41A1 GLU 144 HB3 0.11 -0.07 -0.04 -0.04 1.99 1.95 2x41A1 GLU 144 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 2x41A1 GLU 144 HG3 0.12 -0.06 -0.04 -0.04 2.34 2.32 2x41A1 MET 145 H -0.28 0.62 -0.12 -0.55 8.47 8.14 2x41A1 MET 145 HA -0.21 0.00 0.44 -0.75 4.52 4.00 2x41A1 MET 145 HB2 -1.11 0.05 0.07 -0.04 2.15 1.12 2x41A1 MET 145 HB3 -0.75 -0.02 -0.06 -0.04 2.03 1.16 2x41A1 MET 145 HG2 -0.37 0.16 0.06 -0.04 2.63 2.44 2x41A1 MET 145 HG3 -0.51 -0.03 -0.04 -0.04 2.56 1.93 2x41A1 MET 145 HE3 -0.18 0.00 -0.08 -0.04 2.10 1.80 2x41A1 ALA 146 H -0.43 0.59 -0.14 -0.55 8.40 7.88 2x41A1 ALA 146 HA -0.00 0.00 0.41 -0.75 4.34 3.99 2x41A1 ALA 146 HB3 -0.05 0.02 0.06 -0.04 1.41 1.39 2x41A1 SER 147 H -0.12 0.59 -0.20 -0.55 8.46 8.18 2x41A1 SER 147 HA -0.05 0.01 0.35 -0.75 4.49 4.05 2x41A1 SER 147 HB2 -0.08 0.07 0.11 -0.04 3.95 4.01 2x41A1 SER 147 HB3 -0.07 0.00 -0.10 -0.04 3.93 3.72 2x41A1 SER 148 H -0.07 0.49 -0.20 -0.55 8.46 8.14 2x41A1 SER 148 HA -0.05 0.03 0.41 -0.75 4.49 4.13 2x41A1 SER 148 HB2 -0.05 0.09 0.15 -0.04 3.95 4.10 2x41A1 SER 148 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 2x41A1 PHE 149 H 0.08 0.52 -0.26 -0.55 8.34 8.13 2x41A1 PHE 149 HA -0.09 0.10 0.34 -0.75 4.62 4.21 2x41A1 PHE 149 HB2 -0.05 0.00 0.07 -0.04 3.15 3.13 2x41A1 PHE 149 HB3 -0.04 0.10 0.17 -0.04 3.06 3.25 2x41A1 PHE 149 HD2 -0.09 0.06 -0.08 -0.04 7.28 7.13 2x41A1 PHE 149 HE2 -0.17 -0.01 -0.32 -0.04 7.38 6.83 2x41A1 PHE 149 HZ -0.15 0.01 -0.15 -0.04 7.32 7.00 2x41A1 VAL 150 H 0.07 0.72 -0.01 -0.55 8.24 8.47 2x41A1 VAL 150 HA -0.20 -0.04 0.38 -0.75 4.13 3.51 2x41A1 VAL 150 HB -0.03 0.11 0.11 -0.04 2.12 2.27 2x41A1 VAL 150 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.66 2x41A1 VAL 150 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 2x41A1 LYS 151 H -0.09 0.53 -0.22 -0.55 8.42 8.09 2x41A1 LYS 151 HA -0.08 0.09 0.39 -0.75 4.32 3.96 2x41A1 LYS 151 HB2 -0.07 0.08 0.14 -0.04 1.87 1.97 2x41A1 LYS 151 HB3 -0.06 -0.07 0.00 -0.04 1.79 1.61 2x41A1 LYS 151 HG2 -0.04 0.04 0.07 -0.04 1.46 1.48 2x41A1 LYS 151 HG3 -0.05 0.17 0.09 -0.04 1.46 1.62 2x41A1 LYS 151 HD2 -0.05 -0.08 -0.06 -0.04 1.69 1.45 2x41A1 LYS 151 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.52 2x41A1 LYS 151 HE2 -0.04 0.13 0.07 -0.04 2.99 3.10 2x41A1 LYS 151 HE3 -0.05 -0.04 -0.17 -0.04 2.99 2.68 2x41A1 GLY 152 H -0.18 0.44 -0.17 -0.55 8.43 7.98 2x41A1 GLY 152 HA2 -0.13 -0.01 0.45 -0.51 4.01 3.81 2x41A1 GLY 152 HA3 -0.20 0.12 0.41 -0.51 4.01 3.83 2x41A1 VAL 153 H -0.44 0.53 -0.11 -0.55 8.24 7.67 2x41A1 VAL 153 HA -0.32 0.11 0.31 -0.75 4.13 3.47 2x41A1 VAL 153 HB -0.41 0.11 0.11 -0.04 2.12 1.89 2x41A1 VAL 153 HG13 -0.32 -0.01 -0.32 -0.04 0.97 0.28 2x41A1 VAL 153 HG23 -0.87 0.04 -0.01 -0.04 0.95 0.06 2x41A1 GLN 154 H -0.24 0.58 -0.15 -0.55 8.47 8.13 2x41A1 GLN 154 HA -0.32 0.31 0.49 -0.75 4.36 4.08 2x41A1 GLN 154 HB2 -0.11 0.08 0.10 -0.04 2.15 2.18 2x41A1 GLN 154 HB3 -0.08 -0.02 0.19 -0.04 2.02 2.07 2x41A1 GLN 154 HG2 -0.63 0.06 0.16 -0.04 2.40 1.95 2x41A1 GLN 154 HG3 -0.28 0.14 0.14 -0.04 2.39 2.34 2x41A1 GLN 154 HE21 0.15 0.40 0.03 -0.04 6.97 7.51 2x41A1 GLN 154 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2x41A1 SER 155 H -0.13 0.36 -0.47 -0.55 8.46 7.68 2x41A1 SER 155 HA -0.03 0.06 0.69 -0.75 4.49 4.45 2x41A1 SER 155 HB2 -0.04 -0.12 0.16 -0.04 3.95 3.91 2x41A1 SER 155 HB3 -0.06 0.13 0.16 -0.04 3.93 4.11 2x41A1 GLN 156 H -0.13 0.36 -0.43 -0.55 8.47 7.72 2x41A1 GLN 156 HA -0.05 0.13 0.78 -0.75 4.36 4.47 2x41A1 GLN 156 HB2 -0.13 0.22 0.09 -0.04 2.15 2.29 2x41A1 GLN 156 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.85 2x41A1 GLN 156 HG2 -0.10 0.16 -0.05 -0.04 2.40 2.36 2x41A1 GLN 156 HG3 -0.09 -0.03 0.03 -0.04 2.39 2.26 2x41A1 GLN 156 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.78 2x41A1 GLN 156 HE22 -0.05 0.03 -0.21 -0.04 7.69 7.42 2x41A1 GLY 157 H -0.05 0.31 -0.34 -0.55 8.43 7.81 2x41A1 GLY 157 HA2 0.09 0.05 0.31 -0.51 4.01 3.95 2x41A1 GLY 157 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 2x41A1 VAL 158 H -0.23 0.07 -0.31 -0.55 8.24 7.21 2x41A1 VAL 158 HA -0.34 0.22 0.99 -0.75 4.13 4.25 2x41A1 VAL 158 HB -0.27 -0.03 -0.00 -0.04 2.12 1.77 2x41A1 VAL 158 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.78 2x41A1 VAL 158 HG23 -0.23 -0.03 -0.14 -0.04 0.95 0.51 2x41A1 GLY 159 H -0.80 0.59 0.36 -0.55 8.43 8.03 2x41A1 GLY 159 HA2 -2.10 0.14 0.87 -0.51 4.01 2.42 2x41A1 GLY 159 HA3 -1.26 0.02 0.37 -0.51 4.01 2.63 2x41A1 ALA 160 H -0.46 0.08 0.27 -0.55 8.40 7.74 2x41A1 ALA 160 HA -0.15 0.24 0.99 -0.75 4.34 4.66 2x41A1 ALA 160 HB3 -0.13 0.04 0.17 -0.04 1.41 1.46 2x41A1 CYS 161 H -0.02 0.67 0.23 -0.55 8.50 8.83 2x41A1 CYS 161 HA -0.03 0.32 0.66 -0.75 4.58 4.78 2x41A1 CYS 161 HB2 -0.01 0.04 -0.34 -0.04 2.97 2.63 2x41A1 CYS 161 HB3 -0.02 -0.10 -0.00 -0.04 2.97 2.81 2x41A1 ILE 162 H -0.02 0.35 0.14 -0.55 8.25 8.17 2x41A1 ILE 162 HA -0.01 0.36 0.54 -0.75 4.18 4.31 2x41A1 ILE 162 HB 0.04 -0.06 -0.01 -0.04 1.89 1.82 2x41A1 ILE 162 HG12 -0.06 0.18 0.15 -0.04 1.49 1.72 2x41A1 ILE 162 HG13 0.04 -0.15 -0.02 -0.04 1.21 1.04 2x41A1 ILE 162 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 2x41A1 ILE 162 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 2x41A1 LYS 163 H -0.04 0.54 0.39 -0.55 8.42 8.76 2x41A1 LYS 163 HA 0.07 0.09 0.79 -0.75 4.32 4.51 2x41A1 LYS 163 HB2 -0.63 -0.09 0.03 -0.04 1.87 1.14 2x41A1 LYS 163 HB3 -0.17 0.10 -0.30 -0.04 1.79 1.38 2x41A1 LYS 163 HG2 -0.23 0.22 -0.20 -0.04 1.46 1.20 2x41A1 LYS 163 HG3 -0.66 -0.17 -0.13 -0.04 1.46 0.45 2x41A1 LYS 163 HD2 -0.35 -0.09 -0.11 -0.04 1.69 1.10 2x41A1 LYS 163 HD3 -0.19 0.09 -0.25 -0.04 1.68 1.29 2x41A1 LYS 163 HE2 -0.16 0.07 -0.09 -0.04 2.99 2.78 2x41A1 LYS 163 HE3 -0.14 -0.13 -0.04 -0.04 2.99 2.64 2x41A1 HIS 164 H 0.27 0.05 0.13 -0.55 8.41 8.31 2x41A1 HIS 164 HA 0.10 0.26 0.41 -0.75 4.63 4.65 2x41A1 HIS 164 HB2 0.08 -0.08 0.06 -0.04 3.26 3.28 2x41A1 HIS 164 HB3 0.03 0.06 -0.15 -0.04 3.20 3.10 2x41A1 HIS 164 HD2 -0.02 0.08 -0.07 -0.04 6.97 6.91 2x41A1 HIS 164 HE1 0.20 0.03 -0.05 -0.04 7.75 7.88 2x41A1 PHE 165 H 0.12 0.85 0.24 -0.55 8.34 9.00 2x41A1 PHE 165 HA -0.73 -0.01 0.41 -0.75 4.62 3.53 2x41A1 PHE 165 HB2 -0.35 0.09 0.01 -0.04 3.15 2.85 2x41A1 PHE 165 HB3 -0.22 -0.01 0.07 -0.04 3.06 2.86 2x41A1 PHE 165 HD2 -1.05 -0.02 -0.12 -0.04 7.28 6.05 2x41A1 PHE 165 HE2 -0.14 0.08 -0.09 -0.04 7.38 7.20 2x41A1 PHE 165 HZ -0.64 0.01 -0.08 -0.04 7.32 6.58 2x41A1 VAL 166 H -0.23 0.25 0.16 -0.55 8.24 7.88 2x41A1 VAL 166 HA -0.26 0.27 0.58 -0.75 4.13 3.96 2x41A1 VAL 166 HB -1.19 0.05 -0.01 -0.04 2.12 0.92 2x41A1 VAL 166 HG13 -0.28 0.01 -0.20 -0.04 0.97 0.46 2x41A1 VAL 166 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.77 2x41A1 ALA 167 H 0.10 0.18 0.12 -0.55 8.40 8.25 2x41A1 ALA 167 HA 0.01 0.00 0.30 -0.75 4.34 3.90 2x41A1 ALA 167 HB3 -0.23 0.05 -0.03 -0.04 1.41 1.16 2x41A1 ASN 168 H 0.09 0.15 -0.25 -0.55 8.53 7.97 2x41A1 ASN 168 HA 0.07 0.17 0.71 -0.75 4.76 4.95 2x41A1 ASN 168 HB2 0.07 -0.01 -0.03 -0.04 2.88 2.87 2x41A1 ASN 168 HB3 0.13 -0.01 0.17 -0.04 2.79 3.04 2x41A1 ASN 168 HD21 -0.18 0.02 -0.01 -0.04 7.03 6.83 2x41A1 ASN 168 HD22 -0.40 -0.02 0.03 -0.04 7.74 7.31 2x41A1 ASN 169 H 0.13 0.36 -0.10 -0.55 8.53 8.38 2x41A1 ASN 169 HA 0.21 0.23 0.62 -0.75 4.76 5.06 2x41A1 ASN 169 HB2 0.15 0.04 -0.03 -0.04 2.88 3.00 2x41A1 ASN 169 HB3 0.17 -0.08 0.16 -0.04 2.79 3.00 2x41A1 ASN 169 HD21 0.29 -0.21 -0.02 -0.04 7.03 7.05 2x41A1 ASN 169 HD22 0.17 0.40 -0.03 -0.04 7.74 8.24 2x41A1 GLN 170 H 0.14 0.30 -0.08 -0.55 8.47 8.29 2x41A1 GLN 170 HA 0.31 0.02 0.46 -0.75 4.36 4.39 2x41A1 GLN 170 HB2 -0.15 -0.07 0.10 -0.04 2.15 1.99 2x41A1 GLN 170 HB3 0.17 0.08 -0.09 -0.04 2.02 2.13 2x41A1 GLN 170 HG2 0.04 -0.10 -0.13 -0.04 2.40 2.17 2x41A1 GLN 170 HG3 -0.04 0.09 -0.38 -0.04 2.39 2.02 2x41A1 GLN 170 HE21 -0.18 0.54 0.01 -0.04 6.97 7.31 2x41A1 GLN 170 HE22 -0.12 0.37 -0.09 -0.04 7.69 7.81 2x41A1 GLU 171 H 0.12 0.07 0.09 -0.55 8.60 8.34 2x41A1 GLU 171 HA 0.03 0.18 0.72 -0.75 4.29 4.46 2x41A1 GLU 171 HB2 0.08 0.01 -0.25 -0.04 2.09 1.88 2x41A1 GLU 171 HB3 -0.01 0.03 -0.24 -0.04 1.99 1.74 2x41A1 GLU 171 HG2 0.12 -0.17 -0.13 -0.04 2.34 2.13 2x41A1 GLU 171 HG3 0.09 0.19 -0.07 -0.04 2.34 2.51 2x41A1 THR 172 H -0.05 -0.02 -0.01 -0.55 8.28 7.65 2x41A1 THR 172 HA -0.06 0.07 0.34 -0.75 4.39 3.99 2x41A1 THR 172 HB -0.18 0.03 0.11 -0.04 4.32 4.23 2x41A1 THR 172 HG23 -0.08 0.06 -0.10 -0.04 1.22 1.06 2x41A1 ASN 173 H -0.07 0.16 0.23 -0.55 8.53 8.31 2x41A1 ASN 173 HA -0.06 0.01 0.35 -0.75 4.76 4.31 2x41A1 ASN 173 HB2 -0.06 0.18 -0.26 -0.04 2.88 2.70 2x41A1 ASN 173 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 2x41A1 ASN 173 HD21 -0.03 -0.07 -0.21 -0.04 7.03 6.68 2x41A1 ASN 173 HD22 -0.04 0.59 -0.28 -0.04 7.74 7.97 2x41A1 ARG 174 H -0.07 0.44 -0.21 -0.55 8.46 8.06 2x41A1 ARG 174 HA 0.01 0.09 0.19 -0.75 4.34 3.87 2x41A1 ARG 174 HB2 0.06 -0.12 0.01 -0.04 1.90 1.82 2x41A1 ARG 174 HB3 0.00 0.12 0.06 -0.04 1.80 1.94 2x41A1 ARG 174 HG2 -0.12 0.15 0.14 -0.04 1.67 1.80 2x41A1 ARG 174 HG3 -0.27 0.00 -0.05 -0.04 1.67 1.31 2x41A1 ARG 174 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.16 2x41A1 ARG 174 HD3 -0.02 -0.07 0.08 -0.04 3.22 3.17 2x41A1 MET 175 H -0.10 0.08 -0.35 -0.55 8.47 7.55 2x41A1 MET 175 HA 0.10 0.07 0.26 -0.75 4.52 4.19 2x41A1 MET 175 HB2 -0.08 -0.00 -0.03 -0.04 2.15 2.00 2x41A1 MET 175 HB3 -0.02 0.08 0.08 -0.04 2.03 2.13 2x41A1 MET 175 HG2 -0.95 -0.02 -0.06 -0.04 2.63 1.57 2x41A1 MET 175 HG3 -0.42 -0.10 -0.01 -0.04 2.56 2.00 2x41A1 MET 175 HE3 0.05 0.01 -0.06 -0.04 2.10 2.05 2x41A1 VAL 176 H 0.03 0.26 -0.57 -0.55 8.24 7.41 2x41A1 VAL 176 HA 0.12 0.15 0.87 -0.75 4.13 4.52 2x41A1 VAL 176 HB 0.01 -0.13 -0.13 -0.04 2.12 1.83 2x41A1 VAL 176 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2x41A1 VAL 176 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2x41A1 VAL 177 H -0.00 0.37 0.12 -0.55 8.24 8.17 2x41A1 VAL 177 HA -0.05 0.14 0.13 -0.75 4.13 3.59 2x41A1 VAL 177 HB -0.04 0.20 -0.04 -0.04 2.12 2.19 2x41A1 VAL 177 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.72 2x41A1 VAL 177 HG23 -0.06 -0.01 -0.46 -0.04 0.95 0.37 2x41A1 ASP 178 H -0.08 0.72 0.27 -0.55 8.40 8.75 2x41A1 ASP 178 HA -0.13 0.03 0.78 -0.75 4.63 4.56 2x41A1 ASP 178 HB2 -0.12 0.16 0.16 -0.04 2.71 2.87 2x41A1 ASP 178 HB3 -0.10 -0.05 0.22 -0.04 2.70 2.73 2x41A1 THR 179 H -0.14 0.56 0.12 -0.55 8.28 8.27 2x41A1 THR 179 HA -0.18 0.16 0.77 -0.75 4.39 4.39 2x41A1 THR 179 HB -0.23 -0.06 0.30 -0.04 4.32 4.28 2x41A1 THR 179 HG23 -0.49 -0.01 -0.06 -0.04 1.22 0.62 2x41A1 ILE 180 H -0.23 0.76 0.38 -0.55 8.25 8.61 2x41A1 ILE 180 HA -0.20 0.08 0.80 -0.75 4.18 4.09 2x41A1 ILE 180 HB -0.12 -0.10 0.21 -0.04 1.89 1.84 2x41A1 ILE 180 HG12 -0.12 0.12 -0.15 -0.04 1.49 1.29 2x41A1 ILE 180 HG13 -0.09 0.01 -0.11 -0.04 1.21 0.98 2x41A1 ILE 180 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.67 2x41A1 ILE 180 HD13 -0.12 0.00 -0.20 -0.04 0.88 0.52 2x41A1 VAL 181 H -0.23 0.33 0.21 -0.55 8.24 8.00 2x41A1 VAL 181 HA -0.15 0.10 0.94 -0.75 4.13 4.27 2x41A1 VAL 181 HB -0.20 0.05 -0.07 -0.04 2.12 1.86 2x41A1 VAL 181 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 2x41A1 VAL 181 HG23 -0.75 0.05 -0.35 -0.04 0.95 -0.14 2x41A1 SER 182 H -0.01 0.13 0.17 -0.55 8.46 8.21 2x41A1 SER 182 HA -0.06 0.18 0.54 -0.75 4.49 4.39 2x41A1 SER 182 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 2x41A1 SER 182 HB3 0.01 0.14 0.16 -0.04 3.93 4.20 2x41A1 GLU 183 H -0.04 0.24 0.20 -0.55 8.60 8.45 2x41A1 GLU 183 HA -0.04 0.12 0.46 -0.75 4.29 4.06 2x41A1 GLU 183 HB2 -0.11 0.07 0.15 -0.04 2.09 2.16 2x41A1 GLU 183 HB3 0.10 0.04 0.11 -0.04 1.99 2.20 2x41A1 GLU 183 HG2 -0.11 -0.04 -0.13 -0.04 2.34 2.02 2x41A1 GLU 183 HG3 0.12 -0.03 0.07 -0.04 2.34 2.45 2x41A1 ARG 184 H 0.07 0.08 -0.19 -0.55 8.46 7.86 2x41A1 ARG 184 HA 0.09 0.12 0.42 -0.75 4.34 4.22 2x41A1 ARG 184 HB2 0.13 0.06 0.06 -0.04 1.90 2.11 2x41A1 ARG 184 HB3 0.06 -0.09 0.08 -0.04 1.80 1.81 2x41A1 ARG 184 HG2 0.03 -0.08 -0.20 -0.04 1.67 1.38 2x41A1 ARG 184 HG3 0.08 0.08 0.14 -0.04 1.67 1.93 2x41A1 ARG 184 HD2 0.03 0.05 0.07 -0.04 3.22 3.33 2x41A1 ARG 184 HD3 0.03 -0.09 0.01 -0.04 3.22 3.13 2x41A1 ALA 185 H 0.07 0.06 -0.17 -0.55 8.40 7.81 2x41A1 ALA 185 HA 0.07 0.11 0.38 -0.75 4.34 4.15 2x41A1 ALA 185 HB3 0.21 0.02 -0.01 -0.04 1.41 1.59 2x41A1 LEU 186 H 0.10 0.45 -0.34 -0.55 8.37 8.03 2x41A1 LEU 186 HA 0.31 -0.09 0.45 -0.75 4.35 4.26 2x41A1 LEU 186 HB2 0.11 0.15 0.14 -0.04 1.64 2.00 2x41A1 LEU 186 HB3 0.22 -0.00 -0.04 -0.04 1.64 1.78 2x41A1 LEU 186 HG 0.01 0.09 -0.11 -0.04 1.64 1.58 2x41A1 LEU 186 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2x41A1 LEU 186 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2x41A1 ARG 187 H -0.03 0.60 -0.09 -0.55 8.46 8.39 2x41A1 ARG 187 HA 0.23 0.02 0.29 -0.75 4.34 4.12 2x41A1 ARG 187 HB2 -0.69 0.01 0.10 -0.04 1.90 1.28 2x41A1 ARG 187 HB3 -0.14 0.04 -0.03 -0.04 1.80 1.63 2x41A1 ARG 187 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.52 2x41A1 ARG 187 HG3 -0.36 0.13 0.04 -0.04 1.67 1.44 2x41A1 ARG 187 HD2 -2.54 -0.05 -0.13 -0.04 3.22 0.45 2x41A1 ARG 187 HD3 -0.21 0.04 -0.08 -0.04 3.22 2.93 2x41A1 GLU 188 H 0.06 0.53 -0.09 -0.55 8.60 8.55 2x41A1 GLU 188 HA 0.41 0.18 0.59 -0.75 4.29 4.72 2x41A1 GLU 188 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 2x41A1 GLU 188 HB3 0.12 0.04 0.11 -0.04 1.99 2.22 2x41A1 GLU 188 HG2 0.19 0.05 0.00 -0.04 2.34 2.53 2x41A1 GLU 188 HG3 -0.02 0.05 0.12 -0.04 2.34 2.45 2x41A1 ILE 189 H 0.06 0.32 -0.14 -0.55 8.25 7.94 2x41A1 ILE 189 HA -0.10 0.24 1.02 -0.75 4.18 4.60 2x41A1 ILE 189 HB -0.44 0.07 0.19 -0.04 1.89 1.67 2x41A1 ILE 189 HG12 -0.07 -0.10 -0.07 -0.04 1.49 1.20 2x41A1 ILE 189 HG13 -0.15 -0.01 0.06 -0.04 1.21 1.07 2x41A1 ILE 189 HG23 -0.72 -0.01 -0.11 -0.04 0.93 0.05 2x41A1 ILE 189 HD13 -0.13 0.07 0.05 -0.04 0.88 0.83 2x41A1 TYR 190 H 0.13 0.33 0.27 -0.55 8.29 8.47 2x41A1 TYR 190 HA 0.17 0.11 0.48 -0.75 4.56 4.57 2x41A1 TYR 190 HB2 0.12 0.02 0.14 -0.04 3.06 3.30 2x41A1 TYR 190 HB3 0.15 -0.14 0.07 -0.04 2.98 3.02 2x41A1 TYR 190 HD2 0.14 -0.03 -0.12 -0.04 7.15 7.09 2x41A1 TYR 190 HE2 0.17 -0.01 -0.09 -0.04 6.85 6.88 2x41A1 LEU 191 H 0.31 0.81 0.23 -0.55 8.37 9.18 2x41A1 LEU 191 HA 0.56 0.04 0.55 -0.75 4.35 4.74 2x41A1 LEU 191 HB2 0.40 0.17 -0.04 -0.04 1.64 2.13 2x41A1 LEU 191 HB3 0.82 0.02 -0.04 -0.04 1.64 2.40 2x41A1 LEU 191 HG 0.19 -0.12 -0.06 -0.04 1.64 1.60 2x41A1 LEU 191 HD13 0.13 0.00 -0.19 -0.04 0.93 0.83 2x41A1 LEU 191 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 2x41A1 ARG 192 H 0.23 0.10 -0.61 -0.55 8.46 7.63 2x41A1 ARG 192 HA 0.06 0.08 0.05 -0.75 4.34 3.78 2x41A1 ARG 192 HB2 0.17 0.20 -0.26 -0.04 1.90 1.98 2x41A1 ARG 192 HB3 0.06 0.02 -0.18 -0.04 1.80 1.66 2x41A1 ARG 192 HG2 0.04 0.09 -0.02 -0.04 1.67 1.74 2x41A1 ARG 192 HG3 -0.04 -0.08 -0.23 -0.04 1.67 1.28 2x41A1 ARG 192 HD2 -0.05 -0.09 0.01 -0.04 3.22 3.04 2x41A1 ARG 192 HD3 0.15 0.12 0.05 -0.04 3.22 3.50 2x41A1 GLY 193 H 0.06 0.20 -0.23 -0.55 8.43 7.91 2x41A1 GLY 193 HA2 -0.12 0.17 0.55 -0.51 4.01 4.10 2x41A1 GLY 193 HA3 -0.16 0.05 0.30 -0.51 4.01 3.69 2x41A1 PHE 194 H 0.22 0.17 -0.23 -0.55 8.34 7.95 2x41A1 PHE 194 HA -0.06 0.04 0.38 -0.75 4.62 4.23 2x41A1 PHE 194 HB2 0.48 0.15 0.10 -0.04 3.15 3.84 2x41A1 PHE 194 HB3 0.06 0.01 -0.04 -0.04 3.06 3.05 2x41A1 PHE 194 HD2 0.11 0.13 -0.00 -0.04 7.28 7.48 2x41A1 PHE 194 HE2 0.09 -0.08 -0.28 -0.04 7.38 7.07 2x41A1 PHE 194 HZ 0.06 -0.11 -0.47 -0.04 7.32 6.76 2x41A1 GLU 195 H -0.23 0.54 -0.19 -0.55 8.60 8.17 2x41A1 GLU 195 HA -1.83 0.04 0.33 -0.75 4.29 2.07 2x41A1 GLU 195 HB2 -1.43 -0.06 -0.05 -0.04 2.09 0.51 2x41A1 GLU 195 HB3 -0.52 0.13 0.05 -0.04 1.99 1.60 2x41A1 GLU 195 HG2 -0.72 0.02 -0.29 -0.04 2.34 1.31 2x41A1 GLU 195 HG3 -1.89 0.01 -0.04 -0.04 2.34 0.38 2x41A1 ILE 196 H -0.28 0.49 -0.17 -0.55 8.25 7.74 2x41A1 ILE 196 HA -0.24 0.03 0.40 -0.75 4.18 3.61 2x41A1 ILE 196 HB -0.16 0.06 0.20 -0.04 1.89 1.95 2x41A1 ILE 196 HG12 -0.18 -0.03 0.02 -0.04 1.49 1.26 2x41A1 ILE 196 HG13 -0.19 0.24 0.10 -0.04 1.21 1.32 2x41A1 ILE 196 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.58 2x41A1 ILE 196 HD13 -0.09 0.00 -0.03 -0.04 0.88 0.72 2x41A1 ALA 197 H -0.17 0.51 -0.10 -0.55 8.40 8.09 2x41A1 ALA 197 HA -0.10 0.02 0.41 -0.75 4.34 3.92 2x41A1 ALA 197 HB3 -0.10 0.00 0.06 -0.04 1.41 1.33 2x41A1 VAL 198 H -0.15 0.72 -0.07 -0.55 8.24 8.18 2x41A1 VAL 198 HA 0.03 -0.00 0.36 -0.75 4.13 3.77 2x41A1 VAL 198 HB -0.14 0.08 0.13 -0.04 2.12 2.15 2x41A1 VAL 198 HG13 0.25 0.01 -0.20 -0.04 0.97 0.99 2x41A1 VAL 198 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2x41A1 LYS 199 H -0.18 0.45 -0.21 -0.55 8.42 7.92 2x41A1 LYS 199 HA -0.04 0.15 0.44 -0.75 4.32 4.11 2x41A1 LYS 199 HB2 -0.19 0.02 0.11 -0.04 1.87 1.77 2x41A1 LYS 199 HB3 -0.12 -0.06 0.04 -0.04 1.79 1.60 2x41A1 LYS 199 HG2 -0.08 0.16 0.02 -0.04 1.46 1.52 2x41A1 LYS 199 HG3 -0.32 0.06 0.07 -0.04 1.46 1.23 2x41A1 LYS 199 HD2 -0.30 -0.07 -0.06 -0.04 1.69 1.22 2x41A1 LYS 199 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.45 2x41A1 LYS 199 HE2 -0.04 0.18 0.03 -0.04 2.99 3.11 2x41A1 LYS 199 HE3 -0.60 -0.08 -0.03 -0.04 2.99 2.25 2x41A1 LYS 200 H -0.10 0.40 -0.10 -0.55 8.42 8.07 2x41A1 LYS 200 HA -0.06 0.13 0.68 -0.75 4.32 4.30 2x41A1 LYS 200 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 2x41A1 LYS 200 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.64 2x41A1 LYS 200 HG2 -0.10 -0.02 -0.05 -0.04 1.46 1.25 2x41A1 LYS 200 HG3 -0.12 0.11 0.07 -0.04 1.46 1.47 2x41A1 LYS 200 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 2x41A1 LYS 200 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 2x41A1 LYS 200 HE2 -0.11 -0.00 0.00 -0.04 2.99 2.84 2x41A1 LYS 200 HE3 -0.12 -0.02 0.01 -0.04 2.99 2.81 2x41A1 SER 201 H -0.04 0.42 0.01 -0.55 8.46 8.31 2x41A1 SER 201 HA -0.03 0.21 0.95 -0.75 4.49 4.87 2x41A1 SER 201 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.88 2x41A1 SER 201 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.74 2x41A1 LYS 202 H 0.02 0.19 -0.06 -0.55 8.42 8.02 2x41A1 LYS 202 HA 0.10 0.12 0.39 -0.75 4.32 4.18 2x41A1 LYS 202 HB2 0.05 0.06 -0.21 -0.04 1.87 1.73 2x41A1 LYS 202 HB3 0.05 -0.04 0.07 -0.04 1.79 1.82 2x41A1 LYS 202 HG2 0.02 0.11 0.00 -0.04 1.46 1.56 2x41A1 LYS 202 HG3 0.01 -0.01 -0.30 -0.04 1.46 1.12 2x41A1 LYS 202 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 2x41A1 LYS 202 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2x41A1 LYS 202 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 2x41A1 LYS 202 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2x41A1 PRO 203 HA 0.10 0.05 0.45 -0.51 4.44 4.53 2x41A1 PRO 203 HB2 0.08 0.09 -0.05 -0.04 2.28 2.36 2x41A1 PRO 203 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.98 2x41A1 PRO 203 HG2 0.18 0.01 -0.06 -0.04 2.03 2.12 2x41A1 PRO 203 HG3 0.02 -0.06 -0.08 -0.04 2.03 1.86 2x41A1 PRO 203 HD2 0.13 0.11 0.16 -0.04 3.68 4.04 2x41A1 PRO 203 HD3 0.04 0.13 -0.16 -0.04 3.65 3.62 2x41A1 TRP 204 H 0.28 0.05 0.28 -0.55 7.97 8.03 2x41A1 TRP 204 HA -0.05 0.11 0.47 -0.75 4.62 4.40 2x41A1 TRP 204 HB2 -0.04 0.05 0.21 -0.04 3.23 3.40 2x41A1 TRP 204 HB3 -0.01 -0.04 0.02 -0.04 3.23 3.16 2x41A1 TRP 204 HD1 -0.03 0.08 0.10 -0.04 7.22 7.32 2x41A1 TRP 204 HE1 -0.03 0.05 0.01 -0.04 10.20 10.18 2x41A1 TRP 204 HE3 0.06 -0.08 -0.07 -0.04 7.59 7.46 2x41A1 TRP 204 HZ2 -0.02 0.05 -0.23 -0.04 7.44 7.19 2x41A1 TRP 204 HZ3 0.03 -0.09 -0.01 -0.04 7.13 7.02 2x41A1 TRP 204 HH2 0.02 0.23 -0.14 -0.04 7.19 7.25 2x41A1 SER 205 H 0.10 0.23 -0.14 -0.55 8.46 8.10 2x41A1 SER 205 HA -0.06 0.28 0.96 -0.75 4.49 4.91 2x41A1 SER 205 HB2 -0.64 -0.01 -0.01 -0.04 3.95 3.25 2x41A1 SER 205 HB3 -1.06 0.01 -0.30 -0.04 3.93 2.54 2x41A1 VAL 206 H -0.14 0.54 0.36 -0.55 8.24 8.46 2x41A1 VAL 206 HA -0.14 0.20 0.85 -0.75 4.13 4.29 2x41A1 VAL 206 HB -0.40 -0.01 0.02 -0.04 2.12 1.70 2x41A1 VAL 206 HG13 -0.40 -0.02 -0.19 -0.04 0.97 0.32 2x41A1 VAL 206 HG23 -0.80 0.01 -0.19 -0.04 0.95 -0.07 2x41A1 MET 207 H -0.03 0.62 0.17 -0.55 8.47 8.68 2x41A1 MET 207 HA 0.05 0.34 1.00 -0.75 4.52 5.16 2x41A1 MET 207 HB2 0.04 0.04 -0.19 -0.04 2.15 2.00 2x41A1 MET 207 HB3 0.00 -0.11 -0.00 -0.04 2.03 1.87 2x41A1 MET 207 HG2 0.09 0.08 -0.41 -0.04 2.63 2.36 2x41A1 MET 207 HG3 0.17 0.13 -0.51 -0.04 2.56 2.31 2x41A1 MET 207 HE3 -0.07 0.03 -0.17 -0.04 2.10 1.85 2x41A1 SER 208 H 0.06 0.70 0.25 -0.55 8.46 8.92 2x41A1 SER 208 HA 0.09 0.18 0.61 -0.75 4.49 4.62 2x41A1 SER 208 HB2 0.04 -0.07 -0.30 -0.04 3.95 3.59 2x41A1 SER 208 HB3 0.06 0.08 -0.06 -0.04 3.93 3.97 2x41A1 ALA 209 H 0.02 0.61 -0.01 -0.55 8.40 8.47 2x41A1 ALA 209 HA 0.03 0.05 0.24 -0.75 4.34 3.91 2x41A1 ALA 209 HB3 0.05 -0.02 -0.32 -0.04 1.41 1.08 2x41A1 TYR 210 H 0.07 0.08 0.08 -0.55 8.29 7.97 2x41A1 TYR 210 HA 0.06 0.02 0.45 -0.75 4.56 4.34 2x41A1 TYR 210 HB2 0.01 -0.08 0.01 -0.04 3.06 2.95 2x41A1 TYR 210 HB3 0.06 0.11 -0.38 -0.04 2.98 2.72 2x41A1 TYR 210 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 2x41A1 TYR 210 HE2 0.09 0.10 -0.19 -0.04 6.85 6.82 2x41A1 ASN 211 H 0.14 -0.12 -0.18 -0.55 8.53 7.83 2x41A1 ASN 211 HA 0.14 0.25 0.24 -0.75 4.76 4.64 2x41A1 ASN 211 HB2 -0.01 0.20 0.07 -0.04 2.88 3.10 2x41A1 ASN 211 HB3 0.05 -0.03 0.10 -0.04 2.79 2.87 2x41A1 ASN 211 HD21 -0.06 0.18 -0.14 -0.04 7.03 6.97 2x41A1 ASN 211 HD22 -0.06 0.23 -0.41 -0.04 7.74 7.45 2x41A1 LYS 212 H -0.06 0.56 0.09 -0.55 8.42 8.47 2x41A1 LYS 212 HA -0.10 0.05 0.40 -0.75 4.32 3.92 2x41A1 LYS 212 HB2 -0.19 0.03 0.01 -0.04 1.87 1.67 2x41A1 LYS 212 HB3 -0.22 -0.17 -0.36 -0.04 1.79 1.00 2x41A1 LYS 212 HG2 -0.92 -0.14 -0.22 -0.04 1.46 0.14 2x41A1 LYS 212 HG3 -0.52 0.15 -0.19 -0.04 1.46 0.85 2x41A1 LYS 212 HD2 -0.27 0.10 -0.12 -0.04 1.69 1.37 2x41A1 LYS 212 HD3 -0.31 -0.02 -0.22 -0.04 1.68 1.09 2x41A1 LYS 212 HE2 -0.92 -0.12 -0.04 -0.04 2.99 1.87 2x41A1 LYS 212 HE3 -0.53 0.12 -0.02 -0.04 2.99 2.52 2x41A1 LEU 213 H -0.09 0.81 0.09 -0.55 8.37 8.64 2x41A1 LEU 213 HA -0.16 0.20 0.97 -0.75 4.35 4.61 2x41A1 LEU 213 HB2 -0.11 0.05 -0.04 -0.04 1.64 1.50 2x41A1 LEU 213 HB3 -0.07 0.05 0.14 -0.04 1.64 1.72 2x41A1 LEU 213 HG -0.14 0.01 -0.21 -0.04 1.64 1.26 2x41A1 LEU 213 HD13 -0.20 0.03 -0.01 -0.04 0.93 0.71 2x41A1 LEU 213 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 2x41A1 ASN 214 H -0.18 0.75 0.19 -0.55 8.53 8.75 2x41A1 ASN 214 HA -0.16 -0.00 0.30 -0.75 4.76 4.14 2x41A1 ASN 214 HB2 -0.22 0.12 -0.02 -0.04 2.88 2.71 2x41A1 ASN 214 HB3 -0.19 0.01 0.22 -0.04 2.79 2.78 2x41A1 ASN 214 HD21 -0.23 0.22 0.08 -0.04 7.03 7.06 2x41A1 ASN 214 HD22 -0.31 -0.00 -0.07 -0.04 7.74 7.31 2x41A1 GLY 215 H -0.14 0.02 -0.37 -0.55 8.43 7.39 2x41A1 GLY 215 HA2 -0.12 0.01 0.23 -0.51 4.01 3.62 2x41A1 GLY 215 HA3 -0.11 0.19 0.48 -0.51 4.01 4.07 2x41A1 LYS 216 H -0.11 0.38 -0.39 -0.55 8.42 7.75 2x41A1 LYS 216 HA -0.09 0.19 0.97 -0.75 4.32 4.64 2x41A1 LYS 216 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 2x41A1 LYS 216 HB3 0.01 0.12 -0.16 -0.04 1.79 1.71 2x41A1 LYS 216 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 2x41A1 LYS 216 HG3 -0.05 0.01 -0.22 -0.04 1.46 1.15 2x41A1 LYS 216 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.60 2x41A1 LYS 216 HD3 0.02 0.10 0.08 -0.04 1.68 1.84 2x41A1 LYS 216 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2x41A1 LYS 216 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 2x41A1 TYR 217 H -0.07 0.17 0.07 -0.55 8.29 7.90 2x41A1 TYR 217 HA -0.00 0.19 0.38 -0.75 4.56 4.37 2x41A1 TYR 217 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 2x41A1 TYR 217 HB3 0.02 -0.09 -0.05 -0.04 2.98 2.82 2x41A1 TYR 217 HD2 0.03 0.07 -0.05 -0.04 7.15 7.15 2x41A1 TYR 217 HE2 0.03 0.17 -0.04 -0.04 6.85 6.97 2x41A1 CYS 218 H 0.14 0.63 0.21 -0.55 8.50 8.93 2x41A1 CYS 218 HA 0.01 0.02 0.49 -0.75 4.58 4.34 2x41A1 CYS 218 HB2 0.03 0.22 0.15 -0.04 2.97 3.34 2x41A1 CYS 218 HB3 -0.04 0.11 0.24 -0.04 2.97 3.24 2x41A1 SER 219 H 0.09 0.16 -0.26 -0.55 8.46 7.90 2x41A1 SER 219 HA 0.04 0.14 0.36 -0.75 4.49 4.28 2x41A1 SER 219 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2x41A1 SER 219 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2x41A1 GLN 220 H 0.11 0.32 -0.80 -0.55 8.47 7.55 2x41A1 GLN 220 HA 0.05 0.26 0.62 -0.75 4.36 4.54 2x41A1 GLN 220 HB2 0.16 -0.06 -0.01 -0.04 2.15 2.20 2x41A1 GLN 220 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 2x41A1 GLN 220 HG2 0.04 0.03 -0.29 -0.04 2.40 2.15 2x41A1 GLN 220 HG3 0.04 -0.04 -0.52 -0.04 2.39 1.83 2x41A1 GLN 220 HE21 0.17 0.01 0.01 -0.04 6.97 7.12 2x41A1 GLN 220 HE22 0.12 0.08 0.01 -0.04 7.69 7.86 2x41A1 ASN 221 H 0.05 0.37 -0.33 -0.55 8.53 8.08 2x41A1 ASN 221 HA 0.06 0.09 0.79 -0.75 4.76 4.94 2x41A1 ASN 221 HB2 0.04 0.29 -0.05 -0.04 2.88 3.12 2x41A1 ASN 221 HB3 0.03 0.02 0.24 -0.04 2.79 3.04 2x41A1 ASN 221 HD21 0.04 0.03 0.03 -0.04 7.03 7.08 2x41A1 ASN 221 HD22 0.01 0.15 -0.01 -0.04 7.74 7.84 2x41A1 GLU 222 H 0.06 0.25 0.17 -0.55 8.60 8.54 2x41A1 GLU 222 HA 0.03 0.35 0.44 -0.75 4.29 4.35 2x41A1 GLU 222 HB2 0.04 0.07 0.09 -0.04 2.09 2.26 2x41A1 GLU 222 HB3 0.07 -0.05 0.08 -0.04 1.99 2.04 2x41A1 GLU 222 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.22 2x41A1 GLU 222 HG3 0.02 0.14 0.10 -0.04 2.34 2.56 2x41A1 TRP 223 H 0.22 0.11 -0.06 -0.55 7.97 7.71 2x41A1 TRP 223 HA -0.06 0.07 0.50 -0.75 4.62 4.38 2x41A1 TRP 223 HB2 -0.05 0.05 0.11 -0.04 3.23 3.29 2x41A1 TRP 223 HB3 -0.08 -0.01 0.08 -0.04 3.23 3.17 2x41A1 TRP 223 HD1 -0.04 0.03 0.03 -0.04 7.22 7.20 2x41A1 TRP 223 HE1 -0.03 0.05 -0.02 -0.04 10.20 10.16 2x41A1 TRP 223 HE3 -0.15 -0.02 -0.14 -0.04 7.59 7.24 2x41A1 TRP 223 HZ2 -0.09 0.03 -0.04 -0.04 7.44 7.29 2x41A1 TRP 223 HZ3 -0.18 -0.02 -0.09 -0.04 7.13 6.79 2x41A1 TRP 223 HH2 -0.12 -0.05 -0.06 -0.04 7.19 6.93 2x41A1 LEU 224 H 0.14 0.11 -0.31 -0.55 8.37 7.75 2x41A1 LEU 224 HA -0.64 0.02 0.33 -0.75 4.35 3.30 2x41A1 LEU 224 HB2 0.04 -0.07 0.04 -0.04 1.64 1.62 2x41A1 LEU 224 HB3 -0.05 0.17 0.14 -0.04 1.64 1.86 2x41A1 LEU 224 HG -0.31 0.08 -0.29 -0.04 1.64 1.07 2x41A1 LEU 224 HD13 -0.98 -0.03 -0.08 -0.04 0.93 -0.20 2x41A1 LEU 224 HD23 -0.30 0.04 -0.10 -0.04 0.89 0.48 2x41A1 LEU 225 H -0.05 0.55 -0.00 -0.55 8.37 8.32 2x41A1 LEU 225 HA -0.00 0.04 0.33 -0.75 4.35 3.96 2x41A1 LEU 225 HB2 0.01 0.33 -0.02 -0.04 1.64 1.92 2x41A1 LEU 225 HB3 0.02 0.04 -0.13 -0.04 1.64 1.54 2x41A1 LEU 225 HG 0.02 0.08 0.05 -0.04 1.64 1.75 2x41A1 LEU 225 HD13 0.04 -0.02 -0.26 -0.04 0.93 0.65 2x41A1 LEU 225 HD23 0.11 -0.04 -0.18 -0.04 0.89 0.73 2x41A1 LYS 226 H -0.09 0.32 -0.13 -0.55 8.42 7.97 2x41A1 LYS 226 HA -0.04 0.22 0.97 -0.75 4.32 4.71 2x41A1 LYS 226 HB2 -0.02 0.10 0.20 -0.04 1.87 2.12 2x41A1 LYS 226 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.67 2x41A1 LYS 226 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.35 2x41A1 LYS 226 HG3 0.00 0.08 -0.11 -0.04 1.46 1.40 2x41A1 LYS 226 HD2 0.01 0.07 -0.15 -0.04 1.69 1.58 2x41A1 LYS 226 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 2x41A1 LYS 226 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.83 2x41A1 LYS 226 HE3 0.01 0.01 -0.17 -0.04 2.99 2.80 2x41A1 LYS 227 H -0.15 0.38 0.19 -0.55 8.42 8.29 2x41A1 LYS 227 HA -0.12 0.04 0.36 -0.75 4.32 3.85 2x41A1 LYS 227 HB2 -0.48 0.13 0.27 -0.04 1.87 1.75 2x41A1 LYS 227 HB3 -0.14 0.00 0.06 -0.04 1.79 1.67 2x41A1 LYS 227 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2x41A1 LYS 227 HG3 -0.01 0.08 0.05 -0.04 1.46 1.54 2x41A1 LYS 227 HD2 0.43 -0.08 0.08 -0.04 1.69 2.09 2x41A1 LYS 227 HD3 0.21 0.04 0.02 -0.04 1.68 1.90 2x41A1 LYS 227 HE2 0.10 0.05 -0.03 -0.04 2.99 3.07 2x41A1 LYS 227 HE3 0.14 -0.06 -0.15 -0.04 2.99 2.88 2x41A1 VAL 228 H -0.66 0.55 -0.03 -0.55 8.24 7.56 2x41A1 VAL 228 HA -0.63 0.05 0.45 -0.75 4.13 3.24 2x41A1 VAL 228 HB -0.97 0.16 0.20 -0.04 2.12 1.46 2x41A1 VAL 228 HG13 -1.46 -0.01 -0.16 -0.04 0.97 -0.71 2x41A1 VAL 228 HG23 -1.58 0.00 -0.03 -0.04 0.95 -0.70 2x41A1 LEU 229 H -0.50 0.41 -0.14 -0.55 8.37 7.59 2x41A1 LEU 229 HA -0.51 -0.01 0.24 -0.75 4.35 3.32 2x41A1 LEU 229 HB2 -0.21 0.03 0.11 -0.04 1.64 1.53 2x41A1 LEU 229 HB3 -0.13 0.29 0.03 -0.04 1.64 1.78 2x41A1 LEU 229 HG -0.02 0.05 -0.22 -0.04 1.64 1.41 2x41A1 LEU 229 HD13 -0.52 -0.03 -0.05 -0.04 0.93 0.30 2x41A1 LEU 229 HD23 -0.39 0.01 -0.07 -0.04 0.89 0.40 2x41A1 ARG 230 H -0.11 0.25 -0.30 -0.55 8.46 7.75 2x41A1 ARG 230 HA 0.11 0.08 0.70 -0.75 4.34 4.47 2x41A1 ARG 230 HB2 -0.00 0.06 0.23 -0.04 1.90 2.14 2x41A1 ARG 230 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.72 2x41A1 ARG 230 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 2x41A1 ARG 230 HG3 0.13 0.16 -0.03 -0.04 1.67 1.89 2x41A1 ARG 230 HD2 0.13 -0.02 0.01 -0.04 3.22 3.30 2x41A1 ARG 230 HD3 0.06 -0.04 0.09 -0.04 3.22 3.28 2x41A1 GLU 231 H -0.07 0.56 0.09 -0.55 8.60 8.63 2x41A1 GLU 231 HA 0.01 0.03 0.29 -0.75 4.29 3.86 2x41A1 GLU 231 HB2 -0.06 0.15 0.25 -0.04 2.09 2.39 2x41A1 GLU 231 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.94 2x41A1 GLU 231 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.28 2x41A1 GLU 231 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2x41A1 GLU 232 H -0.12 0.37 -0.07 -0.55 8.60 8.23 2x41A1 GLU 232 HA 0.09 0.07 0.70 -0.75 4.29 4.40 2x41A1 GLU 232 HB2 -0.23 0.17 0.26 -0.04 2.09 2.24 2x41A1 GLU 232 HB3 0.19 -0.11 0.03 -0.04 1.99 2.06 2x41A1 GLU 232 HG2 0.06 -0.06 -0.01 -0.04 2.34 2.28 2x41A1 GLU 232 HG3 -0.10 0.27 0.03 -0.04 2.34 2.50 2x41A1 TRP 233 H 0.04 0.52 -0.08 -0.55 7.97 7.90 2x41A1 TRP 233 HA -0.00 0.01 0.25 -0.75 4.62 4.12 2x41A1 TRP 233 HB2 -0.00 0.32 0.17 -0.04 3.23 3.67 2x41A1 TRP 233 HB3 -0.00 -0.05 0.01 -0.04 3.23 3.15 2x41A1 TRP 233 HD1 0.01 -0.01 -0.27 -0.04 7.22 6.91 2x41A1 TRP 233 HE1 0.06 -0.07 -0.10 -0.04 10.20 10.05 2x41A1 TRP 233 HE3 -0.13 0.09 -0.09 -0.04 7.59 7.41 2x41A1 TRP 233 HZ2 0.10 -0.08 -0.14 -0.04 7.44 7.28 2x41A1 TRP 233 HZ3 -0.14 -0.04 -0.21 -0.04 7.13 6.69 2x41A1 TRP 233 HH2 0.33 -0.07 -0.02 -0.04 7.19 7.38 2x41A1 GLY 234 H 0.16 0.32 -0.22 -0.55 8.43 8.14 2x41A1 GLY 234 HA2 0.08 0.10 0.27 -0.51 4.01 3.95 2x41A1 GLY 234 HA3 0.09 0.02 0.47 -0.51 4.01 4.09 2x41A1 PHE 235 H 0.28 0.39 0.09 -0.55 8.34 8.56 2x41A1 PHE 235 HA 0.04 0.02 0.37 -0.75 4.62 4.29 2x41A1 PHE 235 HB2 0.07 0.01 -0.01 -0.04 3.15 3.19 2x41A1 PHE 235 HB3 -0.00 -0.06 -0.18 -0.04 3.06 2.78 2x41A1 PHE 235 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.14 2x41A1 PHE 235 HE2 -0.04 0.12 -0.40 -0.04 7.38 7.01 2x41A1 PHE 235 HZ -0.14 0.06 -0.21 -0.04 7.32 6.99 2x41A1 GLU 236 H -0.41 0.10 0.17 -0.55 8.60 7.92 2x41A1 GLU 236 HA -0.26 0.18 0.88 -0.75 4.29 4.34 2x41A1 GLU 236 HB2 -0.18 0.01 0.07 -0.04 2.09 1.94 2x41A1 GLU 236 HB3 -0.18 -0.04 0.13 -0.04 1.99 1.85 2x41A1 GLU 236 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.12 2x41A1 GLU 236 HG3 -0.07 0.31 -0.09 -0.04 2.34 2.45 2x41A1 GLY 237 H -2.23 -0.08 -0.10 -0.55 8.43 5.48 2x41A1 GLY 237 HA2 -0.31 0.14 0.65 -0.51 4.01 3.98 2x41A1 GLY 237 HA3 -0.53 0.19 0.36 -0.51 4.01 3.52 2x41A1 PHE 238 H -0.12 0.51 0.37 -0.55 8.34 8.55 2x41A1 PHE 238 HA 0.09 0.20 0.86 -0.75 4.62 5.01 2x41A1 PHE 238 HB2 0.02 -0.10 -0.03 -0.04 3.15 3.00 2x41A1 PHE 238 HB3 -0.05 0.26 -0.43 -0.04 3.06 2.80 2x41A1 PHE 238 HD2 -0.01 0.06 -0.20 -0.04 7.28 7.09 2x41A1 PHE 238 HE2 0.05 -0.04 -0.17 -0.04 7.38 7.19 2x41A1 PHE 238 HZ 0.09 -0.04 -0.18 -0.04 7.32 7.15 2x41A1 VAL 239 H 0.29 0.16 0.22 -0.55 8.24 8.35 2x41A1 VAL 239 HA 0.03 0.24 1.06 -0.75 4.13 4.70 2x41A1 VAL 239 HB 0.12 -0.00 0.35 -0.04 2.12 2.54 2x41A1 VAL 239 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 2x41A1 VAL 239 HG23 0.07 0.01 -0.07 -0.04 0.95 0.91 2x41A1 MET 240 H 0.06 0.67 0.39 -0.55 8.47 9.05 2x41A1 MET 240 HA 0.16 0.24 1.04 -0.75 4.52 5.20 2x41A1 MET 240 HB2 0.19 0.02 0.05 -0.04 2.15 2.37 2x41A1 MET 240 HB3 0.35 -0.01 -0.10 -0.04 2.03 2.23 2x41A1 MET 240 HG2 0.13 0.03 -0.12 -0.04 2.63 2.62 2x41A1 MET 240 HG3 0.26 0.06 -0.35 -0.04 2.56 2.49 2x41A1 MET 240 HE3 0.21 0.01 -0.25 -0.04 2.10 2.03 2x41A1 SER 241 H 0.04 0.42 0.31 -0.55 8.46 8.68 2x41A1 SER 241 HA 0.04 0.03 0.73 -0.75 4.49 4.53 2x41A1 SER 241 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2x41A1 SER 241 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2x41A1 ASP 242 H -0.04 0.27 0.11 -0.55 8.40 8.19 2x41A1 ASP 242 HA 0.25 0.10 0.57 -0.75 4.63 4.79 2x41A1 ASP 242 HB2 -0.25 0.23 0.08 -0.04 2.71 2.73 2x41A1 ASP 242 HB3 -1.03 -0.05 -0.09 -0.04 2.70 1.49 2x41A1 TRP 243 H 0.46 0.09 0.04 -0.55 7.97 8.02 2x41A1 TRP 243 HA -0.20 0.11 -0.03 -0.75 4.62 3.74 2x41A1 TRP 243 HB2 0.12 -0.07 0.15 -0.04 3.23 3.39 2x41A1 TRP 243 HB3 -0.07 0.05 0.01 -0.04 3.23 3.17 2x41A1 TRP 243 HD1 -0.00 0.01 0.04 -0.04 7.22 7.22 2x41A1 TRP 243 HE1 -0.00 0.57 0.12 -0.04 10.20 10.85 2x41A1 TRP 243 HE3 -0.07 -0.27 -0.18 -0.04 7.59 7.04 2x41A1 TRP 243 HZ2 0.01 -0.01 -0.38 -0.04 7.44 7.02 2x41A1 TRP 243 HZ3 -0.00 0.13 -0.11 -0.04 7.13 7.11 2x41A1 TRP 243 HH2 0.03 0.02 -0.18 -0.04 7.19 7.02 2x41A1 TYR 244 H -0.25 0.59 0.51 -0.55 8.29 8.60 2x41A1 TYR 244 HA 0.00 -0.06 0.36 -0.75 4.56 4.11 2x41A1 TYR 244 HB2 0.19 0.22 0.25 -0.04 3.06 3.68 2x41A1 TYR 244 HB3 0.05 -0.05 0.18 -0.04 2.98 3.13 2x41A1 TYR 244 HD2 0.10 0.01 -0.10 -0.04 7.15 7.11 2x41A1 TYR 244 HE2 0.07 0.07 -0.14 -0.04 6.85 6.81 2x41A1 ALA 245 H 0.11 0.43 -0.39 -0.55 8.40 7.99 2x41A1 ALA 245 HA 0.25 0.08 0.37 -0.75 4.34 4.28 2x41A1 ALA 245 HB3 -0.11 -0.03 -0.04 -0.04 1.41 1.18 2x41A1 GLY 246 H -0.43 0.18 0.17 -0.55 8.43 7.81 2x41A1 GLY 246 HA2 -1.27 -0.03 0.32 -0.51 4.01 2.52 2x41A1 GLY 246 HA3 -0.29 0.02 0.40 -0.51 4.01 3.63 2x41A1 ASP 247 H -0.14 -0.05 0.16 -0.55 8.40 7.82 2x41A1 ASP 247 HA -0.04 0.23 0.63 -0.75 4.63 4.69 2x41A1 ASP 247 HB2 0.05 0.01 0.15 -0.04 2.71 2.87 2x41A1 ASP 247 HB3 0.05 0.12 -0.12 -0.04 2.70 2.71 2x41A1 ASN 248 H -0.02 0.07 0.05 -0.55 8.53 8.08 2x41A1 ASN 248 HA 0.01 0.24 0.84 -0.75 4.76 5.10 2x41A1 ASN 248 HB2 0.04 0.14 -0.24 -0.04 2.88 2.78 2x41A1 ASN 248 HB3 0.04 -0.04 0.12 -0.04 2.79 2.86 2x41A1 ASN 248 HD21 0.02 0.04 0.01 -0.04 7.03 7.05 2x41A1 ASN 248 HD22 0.03 0.07 -0.00 -0.04 7.74 7.80 2x41A1 PRO 249 HA -0.00 0.15 0.32 -0.51 4.44 4.39 2x41A1 PRO 249 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 2x41A1 PRO 249 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2x41A1 PRO 249 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2x41A1 PRO 249 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 2x41A1 PRO 249 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2x41A1 PRO 249 HD3 0.01 0.27 0.14 -0.04 3.65 4.02 2x41A1 VAL 250 H 0.01 0.12 -0.14 -0.55 8.24 7.67 2x41A1 VAL 250 HA 0.01 0.15 0.47 -0.75 4.13 4.01 2x41A1 VAL 250 HB 0.00 0.04 0.01 -0.04 2.12 2.13 2x41A1 VAL 250 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2x41A1 VAL 250 HG23 0.01 0.02 -0.21 -0.04 0.95 0.72 2x41A1 GLU 251 H 0.02 0.04 -0.23 -0.55 8.60 7.89 2x41A1 GLU 251 HA 0.02 0.09 0.49 -0.75 4.29 4.14 2x41A1 GLU 251 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 2x41A1 GLU 251 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 2x41A1 GLU 251 HG2 0.02 -0.09 0.02 -0.04 2.34 2.26 2x41A1 GLU 251 HG3 0.04 0.02 0.03 -0.04 2.34 2.38 2x41A1 GLN 252 H 0.01 0.28 -0.28 -0.55 8.47 7.94 2x41A1 GLN 252 HA 0.03 0.22 0.56 -0.75 4.36 4.41 2x41A1 GLN 252 HB2 0.00 0.09 0.16 -0.04 2.15 2.36 2x41A1 GLN 252 HB3 0.01 0.09 -0.01 -0.04 2.02 2.07 2x41A1 GLN 252 HG2 0.00 0.09 -0.17 -0.04 2.40 2.28 2x41A1 GLN 252 HG3 0.00 -0.07 -0.07 -0.04 2.39 2.22 2x41A1 GLN 252 HE21 -0.05 0.29 -0.08 -0.04 6.97 7.09 2x41A1 GLN 252 HE22 -0.06 -0.16 -0.22 -0.04 7.69 7.21 2x41A1 LEU 253 H 0.01 0.32 -0.13 -0.55 8.37 8.02 2x41A1 LEU 253 HA 0.02 0.23 0.31 -0.75 4.35 4.15 2x41A1 LEU 253 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2x41A1 LEU 253 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.53 2x41A1 LEU 253 HG 0.00 0.13 0.10 -0.04 1.64 1.84 2x41A1 LEU 253 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.79 2x41A1 LEU 253 HD23 0.00 0.07 0.02 -0.04 0.89 0.94 2x41A1 LYS 254 H 0.02 0.44 -0.20 -0.55 8.42 8.12 2x41A1 LYS 254 HA 0.01 0.01 0.40 -0.75 4.32 3.99 2x41A1 LYS 254 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 2x41A1 LYS 254 HB3 0.02 -0.05 0.03 -0.04 1.79 1.74 2x41A1 LYS 254 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 2x41A1 LYS 254 HG3 0.01 0.14 0.08 -0.04 1.46 1.65 2x41A1 LYS 254 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 2x41A1 LYS 254 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2x41A1 LYS 254 HE2 0.01 -0.07 0.09 -0.04 2.99 2.98 2x41A1 LYS 254 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 2x41A1 ALA 255 H 0.02 0.35 -0.56 -0.55 8.40 7.67 2x41A1 ALA 255 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 2x41A1 ALA 255 HB3 0.03 0.04 -0.29 -0.04 1.41 1.15 2x41A1 GLY 256 H 0.03 0.32 -0.48 -0.55 8.43 7.75 2x41A1 GLY 256 HA2 0.03 0.05 0.16 -0.51 4.01 3.75 2x41A1 GLY 256 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 2x41A1 ASN 257 H 0.04 0.50 -0.03 -0.55 8.53 8.50 2x41A1 ASN 257 HA 0.07 0.05 0.69 -0.75 4.76 4.82 2x41A1 ASN 257 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 2x41A1 ASN 257 HB3 0.03 -0.01 0.08 -0.04 2.79 2.85 2x41A1 ASN 257 HD21 0.03 0.02 -0.33 -0.04 7.03 6.70 2x41A1 ASN 257 HD22 0.03 0.01 -0.55 -0.04 7.74 7.18 2x41A1 ASP 258 H 0.13 0.22 0.17 -0.55 8.40 8.37 2x41A1 ASP 258 HA 0.04 -0.01 0.18 -0.75 4.63 4.08 2x41A1 ASP 258 HB2 0.18 0.01 0.10 -0.04 2.71 2.96 2x41A1 ASP 258 HB3 0.02 0.10 0.08 -0.04 2.70 2.86 2x41A1 LEU 259 H 0.13 0.48 0.09 -0.55 8.37 8.53 2x41A1 LEU 259 HA -0.00 0.32 0.99 -0.75 4.35 4.90 2x41A1 LEU 259 HB2 -0.01 0.04 -0.16 -0.04 1.64 1.47 2x41A1 LEU 259 HB3 0.21 -0.10 0.05 -0.04 1.64 1.75 2x41A1 LEU 259 HG -0.00 -0.13 -0.42 -0.04 1.64 1.05 2x41A1 LEU 259 HD13 -0.03 0.05 -0.23 -0.04 0.93 0.68 2x41A1 LEU 259 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.70 2x41A1 ILE 260 H -0.03 0.87 0.27 -0.55 8.25 8.82 2x41A1 ILE 260 HA -0.06 0.03 0.73 -0.75 4.18 4.12 2x41A1 ILE 260 HB -0.04 0.02 0.29 -0.04 1.89 2.11 2x41A1 ILE 260 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 2x41A1 ILE 260 HG13 -0.01 0.19 -0.08 -0.04 1.21 1.27 2x41A1 ILE 260 HG23 -0.07 -0.05 -0.09 -0.04 0.93 0.68 2x41A1 ILE 260 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 2x41A1 MET 261 H -0.21 0.24 0.21 -0.55 8.47 8.16 2x41A1 MET 261 HA -0.51 0.10 0.81 -0.75 4.52 4.17 2x41A1 MET 261 HB2 -0.77 0.21 -0.06 -0.04 2.15 1.49 2x41A1 MET 261 HB3 -1.95 0.03 -0.02 -0.04 2.03 0.04 2x41A1 MET 261 HG2 -0.17 -0.01 -0.48 -0.04 2.63 1.92 2x41A1 MET 261 HG3 -0.21 0.05 -0.18 -0.04 2.56 2.17 2x41A1 MET 261 HE3 -0.36 0.01 -0.07 -0.04 2.10 1.64 2x41A1 PRO 262 HA -0.97 0.10 0.34 -0.51 4.44 3.40 2x41A1 PRO 262 HB2 -0.41 0.07 -0.15 -0.04 2.28 1.75 2x41A1 PRO 262 HB3 -1.33 0.15 0.10 -0.04 2.02 0.89 2x41A1 PRO 262 HG2 -0.61 0.18 -0.07 -0.04 2.03 1.48 2x41A1 PRO 262 HG3 -0.77 0.07 0.03 -0.04 2.03 1.32 2x41A1 PRO 262 HD2 -1.38 0.06 0.32 -0.04 3.68 2.64 2x41A1 PRO 262 HD3 -1.21 -0.01 0.15 -0.04 3.65 2.53 2x41A1 GLY 263 H -0.38 0.08 -0.41 -0.55 8.43 7.18 2x41A1 GLY 263 HA2 -0.11 -0.05 0.27 -0.51 4.01 3.61 2x41A1 GLY 263 HA3 -0.12 0.38 0.60 -0.51 4.01 4.36 2x41A1 LYS 264 H -0.06 0.07 0.12 -0.55 8.42 8.01 2x41A1 LYS 264 HA -0.35 -0.08 0.37 -0.75 4.32 3.50 2x41A1 LYS 264 HB2 -0.17 0.19 -0.15 -0.04 1.87 1.70 2x41A1 LYS 264 HB3 -0.64 -0.05 0.20 -0.04 1.79 1.26 2x41A1 LYS 264 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 2x41A1 LYS 264 HG3 -0.03 0.06 -0.22 -0.04 1.46 1.23 2x41A1 LYS 264 HD2 -0.01 0.15 -0.05 -0.04 1.69 1.73 2x41A1 LYS 264 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.54 2x41A1 LYS 264 HE2 0.08 0.05 -0.02 -0.04 2.99 3.06 2x41A1 LYS 264 HE3 0.17 -0.11 -0.01 -0.04 2.99 2.99 2x41A1 ALA 265 H -0.06 0.05 -0.07 -0.55 8.40 7.78 2x41A1 ALA 265 HA 0.13 0.16 0.30 -0.75 4.34 4.17 2x41A1 ALA 265 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 2x41A1 TYR 266 H -0.16 -0.03 -0.46 -0.55 8.29 7.09 2x41A1 TYR 266 HA -0.07 0.31 0.29 -0.75 4.56 4.34 2x41A1 TYR 266 HB2 -0.05 0.06 -0.03 -0.04 3.06 3.00 2x41A1 TYR 266 HB3 -0.03 0.13 -0.14 -0.04 2.98 2.89 2x41A1 TYR 266 HD2 -0.04 0.00 -0.30 -0.04 7.15 6.77 2x41A1 TYR 266 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.77 2x41A1 GLN 267 H -0.61 0.40 -0.42 -0.55 8.47 7.29 2x41A1 GLN 267 HA -0.22 0.04 0.35 -0.75 4.36 3.78 2x41A1 GLN 267 HB2 -0.61 0.15 0.08 -0.04 2.15 1.73 2x41A1 GLN 267 HB3 -1.05 -0.03 0.08 -0.04 2.02 0.97 2x41A1 GLN 267 HG2 -0.14 -0.04 0.03 -0.04 2.40 2.21 2x41A1 GLN 267 HG3 -0.83 -0.09 0.05 -0.04 2.39 1.48 2x41A1 GLN 267 HE21 0.07 0.08 0.03 -0.04 6.97 7.11 2x41A1 GLN 267 HE22 0.08 -0.03 0.03 -0.04 7.69 7.73 2x41A1 VAL 268 H -0.37 0.33 -0.36 -0.55 8.24 7.30 2x41A1 VAL 268 HA -0.34 0.19 0.94 -0.75 4.13 4.17 2x41A1 VAL 268 HB -0.82 0.01 0.09 -0.04 2.12 1.36 2x41A1 VAL 268 HG13 -0.33 -0.01 -0.13 -0.04 0.97 0.46 2x41A1 VAL 268 HG23 -0.55 -0.01 -0.09 -0.04 0.95 0.26 2x41A1 ASN 269 H -0.17 0.54 0.10 -0.55 8.53 8.45 2x41A1 ASN 269 HA -0.07 0.15 0.96 -0.75 4.76 5.04 2x41A1 ASN 269 HB2 -0.08 0.08 -0.05 -0.04 2.88 2.79 2x41A1 ASN 269 HB3 -0.06 0.01 0.13 -0.04 2.79 2.84 2x41A1 ASN 269 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2x41A1 ASN 269 HD22 -0.02 0.09 -0.00 -0.04 7.74 7.77 2x41A1 THR 270 H -0.03 0.20 0.07 -0.55 8.28 7.97 2x41A1 THR 270 HA 0.01 0.17 0.29 -0.75 4.39 4.10 2x41A1 THR 270 HB -0.01 0.05 0.10 -0.04 4.32 4.41 2x41A1 THR 270 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 2x41A1 GLU 271 H -0.01 0.01 -0.45 -0.55 8.60 7.60 2x41A1 GLU 271 HA 0.00 0.13 0.52 -0.75 4.29 4.19 2x41A1 GLU 271 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 2x41A1 GLU 271 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2x41A1 GLU 271 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 2x41A1 GLU 271 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 2x41A1 ARG 272 H 0.02 0.54 -0.16 -0.55 8.46 8.30 2x41A1 ARG 272 HA 0.03 0.06 0.69 -0.75 4.34 4.37 2x41A1 ARG 272 HB2 0.03 0.08 -0.16 -0.04 1.90 1.81 2x41A1 ARG 272 HB3 0.04 -0.04 -0.06 -0.04 1.80 1.71 2x41A1 ARG 272 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.54 2x41A1 ARG 272 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2x41A1 ARG 272 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2x41A1 ARG 272 HD3 0.01 0.08 0.00 -0.04 3.22 3.27 2x41A1 ARG 273 H 0.04 0.10 0.12 -0.55 8.46 8.16 2x41A1 ARG 273 HA 0.03 0.19 0.69 -0.75 4.34 4.50 2x41A1 ARG 273 HB2 0.03 -0.05 -0.01 -0.04 1.90 1.82 2x41A1 ARG 273 HB3 0.01 -0.03 0.10 -0.04 1.80 1.83 2x41A1 ARG 273 HG2 -0.00 0.05 -0.00 -0.04 1.67 1.68 2x41A1 ARG 273 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 2x41A1 ARG 273 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 2x41A1 ARG 273 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 2x41A1 ASP 274 H 0.02 0.19 0.12 -0.55 8.40 8.19 2x41A1 ASP 274 HA 0.35 -0.01 0.63 -0.75 4.63 4.85 2x41A1 ASP 274 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 2x41A1 ASP 274 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 2x41A1 GLU 275 H 0.09 0.10 0.22 -0.55 8.60 8.46 2x41A1 GLU 275 HA 0.03 0.09 0.31 -0.75 4.29 3.97 2x41A1 GLU 275 HB2 0.00 0.10 0.01 -0.04 2.09 2.17 2x41A1 GLU 275 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 2x41A1 GLU 275 HG2 0.03 -0.05 0.17 -0.04 2.34 2.45 2x41A1 GLU 275 HG3 -0.01 0.17 0.07 -0.04 2.34 2.53 2x41A1 ILE 276 H 0.04 0.10 -0.09 -0.55 8.25 7.75 2x41A1 ILE 276 HA -0.02 0.16 0.41 -0.75 4.18 3.98 2x41A1 ILE 276 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 2x41A1 ILE 276 HG12 -0.08 0.10 -0.12 -0.04 1.49 1.36 2x41A1 ILE 276 HG13 -0.01 -0.09 0.03 -0.04 1.21 1.10 2x41A1 ILE 276 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.70 2x41A1 ILE 276 HD13 -0.16 0.05 0.02 -0.04 0.88 0.75 2x41A1 GLU 277 H 0.02 0.07 -0.29 -0.55 8.60 7.85 2x41A1 GLU 277 HA -0.01 0.08 0.41 -0.75 4.29 4.02 2x41A1 GLU 277 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 2x41A1 GLU 277 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 2x41A1 GLU 277 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 2x41A1 GLU 277 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 2x41A1 GLU 278 H 0.01 0.40 -0.19 -0.55 8.60 8.28 2x41A1 GLU 278 HA 0.00 0.07 0.45 -0.75 4.29 4.05 2x41A1 GLU 278 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2x41A1 GLU 278 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 2x41A1 GLU 278 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.07 2x41A1 GLU 278 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2x41A1 ILE 279 H 0.00 0.73 -0.04 -0.55 8.25 8.38 2x41A1 ILE 279 HA -0.00 -0.03 0.44 -0.75 4.18 3.84 2x41A1 ILE 279 HB -0.01 0.09 0.13 -0.04 1.89 2.06 2x41A1 ILE 279 HG12 -0.00 -0.07 -0.10 -0.04 1.49 1.27 2x41A1 ILE 279 HG13 -0.00 0.01 0.05 -0.04 1.21 1.23 2x41A1 ILE 279 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 2x41A1 ILE 279 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2x41A1 MET 280 H -0.01 0.67 -0.11 -0.55 8.47 8.47 2x41A1 MET 280 HA -0.01 0.01 0.41 -0.75 4.52 4.18 2x41A1 MET 280 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 2x41A1 MET 280 HB3 -0.01 -0.04 -0.00 -0.04 2.03 1.93 2x41A1 MET 280 HG2 -0.02 0.18 0.08 -0.04 2.63 2.83 2x41A1 MET 280 HG3 -0.02 -0.05 -0.02 -0.04 2.56 2.42 2x41A1 MET 280 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 2x41A1 GLU 281 H -0.01 0.52 -0.22 -0.55 8.60 8.34 2x41A1 GLU 281 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2x41A1 GLU 281 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 2x41A1 GLU 281 HB3 -0.00 0.11 0.19 -0.04 1.99 2.25 2x41A1 GLU 281 HG2 -0.00 -0.03 -0.21 -0.04 2.34 2.05 2x41A1 GLU 281 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2x41A1 ALA 282 H -0.00 0.55 -0.13 -0.55 8.40 8.27 2x41A1 ALA 282 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 2x41A1 ALA 282 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2x41A1 LEU 283 H -0.00 0.57 -0.17 -0.55 8.37 8.22 2x41A1 LEU 283 HA -0.00 0.20 0.57 -0.75 4.35 4.36 2x41A1 LEU 283 HB2 -0.01 0.12 0.15 -0.04 1.64 1.87 2x41A1 LEU 283 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2x41A1 LEU 283 HG -0.01 0.05 -0.02 -0.04 1.64 1.62 2x41A1 LEU 283 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2x41A1 LEU 283 HD23 -0.01 0.04 -0.21 -0.04 0.89 0.68 2x41A1 LYS 284 H -0.01 0.45 -0.15 -0.55 8.42 8.16 2x41A1 LYS 284 HA -0.00 0.02 0.47 -0.75 4.32 4.05 2x41A1 LYS 284 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2x41A1 LYS 284 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 2x41A1 LYS 284 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.30 2x41A1 LYS 284 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 2x41A1 LYS 284 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2x41A1 LYS 284 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2x41A1 LYS 284 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2x41A1 LYS 284 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2x41A1 GLU 285 H -0.00 0.43 -0.14 -0.55 8.60 8.34 2x41A1 GLU 285 HA -0.00 0.12 0.59 -0.75 4.29 4.25 2x41A1 GLU 285 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2x41A1 GLU 285 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.03 2x41A1 GLU 285 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2x41A1 GLU 285 HG3 -0.00 0.13 0.04 -0.04 2.34 2.46 2x41A1 GLY 286 H -0.00 0.28 -0.46 -0.55 8.43 7.70 2x41A1 GLY 286 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2x41A1 GLY 286 HA3 -0.00 0.05 0.42 -0.51 4.01 3.98 2x41A1 LYS 287 H -0.00 0.32 -0.07 -0.55 8.42 8.11 2x41A1 LYS 287 HA 0.00 0.12 0.64 -0.75 4.32 4.33 2x41A1 LYS 287 HB2 0.00 -0.06 0.09 -0.04 1.87 1.85 2x41A1 LYS 287 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 2x41A1 LYS 287 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 2x41A1 LYS 287 HG3 0.00 0.04 -0.07 -0.04 1.46 1.39 2x41A1 LYS 287 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2x41A1 LYS 287 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2x41A1 LYS 287 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2x41A1 LYS 287 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2x41A1 LEU 288 H -0.00 0.37 -0.17 -0.55 8.37 8.02 2x41A1 LEU 288 HA 0.00 0.14 0.74 -0.75 4.35 4.48 2x41A1 LEU 288 HB2 0.00 -0.02 -0.23 -0.04 1.64 1.35 2x41A1 LEU 288 HB3 -0.00 -0.04 -0.20 -0.04 1.64 1.36 2x41A1 LEU 288 HG -0.00 0.11 -0.24 -0.04 1.64 1.46 2x41A1 LEU 288 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2x41A1 LEU 288 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2x41A1 SER 289 H 0.00 0.14 0.09 -0.55 8.46 8.15 2x41A1 SER 289 HA -0.00 0.23 0.71 -0.75 4.49 4.67 2x41A1 SER 289 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2x41A1 SER 289 HB3 0.00 0.15 0.06 -0.04 3.93 4.10 2x41A1 GLU 290 H -0.00 0.24 0.19 -0.55 8.60 8.48 2x41A1 GLU 290 HA -0.01 0.10 0.41 -0.75 4.29 4.04 2x41A1 GLU 290 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 2x41A1 GLU 290 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 2x41A1 GLU 290 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 2x41A1 GLU 290 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2x41A1 GLU 291 H -0.00 0.05 -0.24 -0.55 8.60 7.86 2x41A1 GLU 291 HA -0.01 0.13 0.39 -0.75 4.29 4.05 2x41A1 GLU 291 HB2 -0.00 0.09 -0.08 -0.04 2.09 2.06 2x41A1 GLU 291 HB3 -0.00 0.07 0.05 -0.04 1.99 2.06 2x41A1 GLU 291 HG2 -0.00 -0.14 0.01 -0.04 2.34 2.16 2x41A1 GLU 291 HG3 -0.00 0.09 -0.00 -0.04 2.34 2.39 2x41A1 VAL 292 H -0.00 0.07 -0.23 -0.55 8.24 7.53 2x41A1 VAL 292 HA -0.00 0.12 0.47 -0.75 4.13 3.96 2x41A1 VAL 292 HB 0.00 0.06 0.09 -0.04 2.12 2.23 2x41A1 VAL 292 HG13 0.00 0.02 -0.26 -0.04 0.97 0.70 2x41A1 VAL 292 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 2x41A1 LEU 293 H -0.01 0.30 -0.22 -0.55 8.37 7.89 2x41A1 LEU 293 HA -0.01 0.06 0.36 -0.75 4.35 4.00 2x41A1 LEU 293 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2x41A1 LEU 293 HB3 -0.01 0.14 0.13 -0.04 1.64 1.86 2x41A1 LEU 293 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 2x41A1 LEU 293 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2x41A1 LEU 293 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 2x41A1 ASP 294 H -0.01 0.59 -0.13 -0.55 8.40 8.30 2x41A1 ASP 294 HA -0.02 0.01 0.34 -0.75 4.63 4.21 2x41A1 ASP 294 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2x41A1 ASP 294 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.59 2x41A1 GLU 295 H -0.01 0.46 -0.24 -0.55 8.60 8.26 2x41A1 GLU 295 HA -0.02 0.02 0.41 -0.75 4.29 3.95 2x41A1 GLU 295 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2x41A1 GLU 295 HB3 -0.00 0.10 0.13 -0.04 1.99 2.17 2x41A1 GLU 295 HG2 -0.00 0.03 -0.18 -0.04 2.34 2.14 2x41A1 GLU 295 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 2x41A1 CYS 296 H -0.01 0.47 -0.14 -0.55 8.50 8.27 2x41A1 CYS 296 HA 0.00 0.03 0.47 -0.75 4.58 4.32 2x41A1 CYS 296 HB2 -0.01 0.08 0.19 -0.04 2.97 3.18 2x41A1 CYS 296 HB3 -0.01 0.06 0.06 -0.04 2.97 3.05 2x41A1 VAL 297 H -0.03 0.62 -0.04 -0.55 8.24 8.24 2x41A1 VAL 297 HA -0.07 0.05 0.41 -0.75 4.13 3.77 2x41A1 VAL 297 HB -0.04 0.08 0.10 -0.04 2.12 2.22 2x41A1 VAL 297 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2x41A1 VAL 297 HG23 -0.03 0.06 0.02 -0.04 0.95 0.96 2x41A1 ARG 298 H -0.05 0.60 -0.21 -0.55 8.46 8.25 2x41A1 ARG 298 HA -0.08 -0.04 0.41 -0.75 4.34 3.88 2x41A1 ARG 298 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.87 2x41A1 ARG 298 HB3 -0.04 0.11 0.13 -0.04 1.80 1.96 2x41A1 ARG 298 HG2 -0.06 0.07 -0.16 -0.04 1.67 1.48 2x41A1 ARG 298 HG3 -0.07 -0.10 0.02 -0.04 1.67 1.47 2x41A1 ARG 298 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 2x41A1 ARG 298 HD3 -0.04 -0.06 -0.08 -0.04 3.22 3.00 2x41A1 ASN 299 H -0.05 0.55 -0.17 -0.55 8.53 8.31 2x41A1 ASN 299 HA -0.06 0.09 0.43 -0.75 4.76 4.46 2x41A1 ASN 299 HB2 0.01 0.06 0.21 -0.04 2.88 3.12 2x41A1 ASN 299 HB3 0.07 0.00 0.04 -0.04 2.79 2.86 2x41A1 ASN 299 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 2x41A1 ASN 299 HD22 0.04 -0.09 -0.00 -0.04 7.74 7.65 2x41A1 ILE 300 H -0.13 0.42 -0.26 -0.55 8.25 7.73 2x41A1 ILE 300 HA -0.62 0.03 0.43 -0.75 4.18 3.26 2x41A1 ILE 300 HB -0.24 0.12 0.13 -0.04 1.89 1.87 2x41A1 ILE 300 HG12 -0.58 -0.11 -0.11 -0.04 1.49 0.65 2x41A1 ILE 300 HG13 -0.17 0.15 0.02 -0.04 1.21 1.16 2x41A1 ILE 300 HG23 -0.54 -0.01 -0.15 -0.04 0.93 0.18 2x41A1 ILE 300 HD13 -0.14 0.03 -0.20 -0.04 0.88 0.53 2x41A1 LEU 301 H -0.18 0.61 -0.02 -0.55 8.37 8.23 2x41A1 LEU 301 HA -0.28 -0.00 0.35 -0.75 4.35 3.67 2x41A1 LEU 301 HB2 -0.13 0.04 0.10 -0.04 1.64 1.60 2x41A1 LEU 301 HB3 -0.16 -0.06 -0.00 -0.04 1.64 1.37 2x41A1 LEU 301 HG -0.11 0.29 0.08 -0.04 1.64 1.86 2x41A1 LEU 301 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 2x41A1 LEU 301 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 2x41A1 LYS 302 H -0.17 0.67 -0.16 -0.55 8.42 8.20 2x41A1 LYS 302 HA -0.19 -0.09 0.34 -0.75 4.32 3.63 2x41A1 LYS 302 HB2 -0.15 -0.06 0.09 -0.04 1.87 1.71 2x41A1 LYS 302 HB3 -0.13 -0.05 0.12 -0.04 1.79 1.69 2x41A1 LYS 302 HG2 -0.13 0.12 0.15 -0.04 1.46 1.56 2x41A1 LYS 302 HG3 -0.17 0.06 -0.09 -0.04 1.46 1.22 2x41A1 LYS 302 HD2 -0.13 -0.07 0.03 -0.04 1.69 1.48 2x41A1 LYS 302 HD3 -0.10 -0.14 -0.06 -0.04 1.68 1.34 2x41A1 LYS 302 HE2 -0.09 -0.17 0.07 -0.04 2.99 2.77 2x41A1 LYS 302 HE3 -0.17 0.54 0.12 -0.04 2.99 3.44 2x41A1 VAL 303 H -0.23 0.24 -0.55 -0.55 8.24 7.16 2x41A1 VAL 303 HA -0.47 0.13 0.68 -0.75 4.13 3.71 2x41A1 VAL 303 HB -0.01 0.11 0.18 -0.04 2.12 2.36 2x41A1 VAL 303 HG13 -0.37 -0.03 -0.12 -0.04 0.97 0.41 2x41A1 VAL 303 HG23 -0.07 0.04 0.11 -0.04 0.95 0.99 2x41A1 LEU 304 H -0.40 0.56 0.11 -0.55 8.37 8.09 2x41A1 LEU 304 HA -0.47 0.06 0.26 -0.75 4.35 3.45 2x41A1 LEU 304 HB2 -0.74 0.06 0.04 -0.04 1.64 0.96 2x41A1 LEU 304 HB3 -1.76 -0.08 0.07 -0.04 1.64 -0.17 2x41A1 LEU 304 HG -0.44 0.17 0.05 -0.04 1.64 1.39 2x41A1 LEU 304 HD13 -0.65 -0.03 -0.08 -0.04 0.93 0.12 2x41A1 LEU 304 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 2x41A1 VAL 305 H -0.42 0.57 -0.24 -0.55 8.24 7.59 2x41A1 VAL 305 HA -0.98 0.04 0.53 -0.75 4.13 2.96 2x41A1 VAL 305 HB -0.75 -0.05 0.08 -0.04 2.12 1.35 2x41A1 VAL 305 HG13 -0.62 0.02 -0.01 -0.04 0.97 0.32 2x41A1 VAL 305 HG23 -0.30 0.03 -0.13 -0.04 0.95 0.52 2x41A1 ASN 306 H -0.38 0.38 -0.42 -0.55 8.53 7.56 2x41A1 ASN 306 HA -0.03 0.11 0.76 -0.75 4.76 4.85 2x41A1 ASN 306 HB2 -0.59 0.16 0.07 -0.04 2.88 2.48 2x41A1 ASN 306 HB3 -0.09 -0.05 0.14 -0.04 2.79 2.75 2x41A1 ASN 306 HD21 -0.26 -0.02 0.08 -0.04 7.03 6.78 2x41A1 ASN 306 HD22 -0.51 0.18 0.16 -0.04 7.74 7.54 2x41A1 ALA 307 H -0.01 0.38 -0.30 -0.55 8.40 7.93 2x41A1 ALA 307 HA 0.56 0.27 0.64 -0.75 4.34 5.06 2x41A1 ALA 307 HB3 0.43 -0.02 0.15 -0.04 1.41 1.93 2x41A1 PRO 308 HA 0.17 0.09 0.40 -0.51 4.44 4.59 2x41A1 PRO 308 HB2 0.23 -0.00 0.02 -0.04 2.28 2.49 2x41A1 PRO 308 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2x41A1 PRO 308 HG2 0.06 0.09 0.10 -0.04 2.03 2.24 2x41A1 PRO 308 HG3 -0.01 0.14 0.12 -0.04 2.03 2.23 2x41A1 PRO 308 HD2 0.27 -0.04 0.31 -0.04 3.68 4.18 2x41A1 PRO 308 HD3 0.32 0.47 0.45 -0.04 3.65 4.85 2x41A1 SER 309 H 0.31 0.14 -0.17 -0.55 8.46 8.19 2x41A1 SER 309 HA 0.16 0.05 0.32 -0.75 4.49 4.27 2x41A1 SER 309 HB2 0.13 -0.05 0.01 -0.04 3.95 3.99 2x41A1 SER 309 HB3 -0.13 0.05 -0.03 -0.04 3.93 3.78 2x41A1 PHE 310 H 0.47 0.29 -0.45 -0.55 8.34 8.10 2x41A1 PHE 310 HA 0.04 0.03 0.45 -0.75 4.62 4.39 2x41A1 PHE 310 HB2 0.45 -0.01 0.11 -0.04 3.15 3.66 2x41A1 PHE 310 HB3 0.19 0.26 0.03 -0.04 3.06 3.49 2x41A1 PHE 310 HD2 0.14 0.05 -0.00 -0.04 7.28 7.42 2x41A1 PHE 310 HE2 0.05 -0.05 0.00 -0.04 7.38 7.34 2x41A1 PHE 310 HZ 0.03 -0.08 0.02 -0.04 7.32 7.25 2x41A1 LYS 311 H 0.22 0.37 -0.30 -0.55 8.42 8.15 2x41A1 LYS 311 HA -0.07 0.17 0.87 -0.75 4.32 4.53 2x41A1 LYS 311 HB2 0.17 0.07 0.08 -0.04 1.87 2.14 2x41A1 LYS 311 HB3 0.10 -0.09 0.17 -0.04 1.79 1.93 2x41A1 LYS 311 HG2 0.09 -0.03 0.00 -0.04 1.46 1.48 2x41A1 LYS 311 HG3 0.30 0.09 -0.15 -0.04 1.46 1.66 2x41A1 LYS 311 HD2 0.14 0.06 -0.02 -0.04 1.69 1.83 2x41A1 LYS 311 HD3 0.10 -0.08 0.01 -0.04 1.68 1.68 2x41A1 LYS 311 HE2 0.12 -0.06 0.00 -0.04 2.99 3.01 2x41A1 LYS 311 HE3 0.19 0.11 0.00 -0.04 2.99 3.25 2x41A1 ASN 312 H 0.03 0.39 -0.46 -0.55 8.53 7.94 2x41A1 ASN 312 HA 0.04 0.03 0.26 -0.75 4.76 4.34 2x41A1 ASN 312 HB2 -0.01 0.09 -0.16 -0.04 2.88 2.76 2x41A1 ASN 312 HB3 -0.02 -0.08 0.12 -0.04 2.79 2.76 2x41A1 ASN 312 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.84 2x41A1 ASN 312 HD22 -0.05 -0.05 -0.09 -0.04 7.74 7.51 2x41A1 TYR 313 H 0.25 0.36 -0.32 -0.55 8.29 8.03 2x41A1 TYR 313 HA 0.05 0.01 0.32 -0.75 4.56 4.19 2x41A1 TYR 313 HB2 0.11 0.06 0.03 -0.04 3.06 3.22 2x41A1 TYR 313 HB3 0.16 -0.08 -0.04 -0.04 2.98 2.98 2x41A1 TYR 313 HD2 0.14 -0.00 -0.11 -0.04 7.15 7.14 2x41A1 TYR 313 HE2 0.09 -0.05 -0.12 -0.04 6.85 6.73 2x41A1 ARG 314 H -0.31 0.11 0.17 -0.55 8.46 7.88 2x41A1 ARG 314 HA -0.35 0.09 0.60 -0.75 4.34 3.92 2x41A1 ARG 314 HB2 -0.19 0.03 0.13 -0.04 1.90 1.83 2x41A1 ARG 314 HB3 -0.26 -0.06 0.21 -0.04 1.80 1.65 2x41A1 ARG 314 HG2 -0.25 0.04 -0.27 -0.04 1.67 1.15 2x41A1 ARG 314 HG3 -0.23 0.02 -0.03 -0.04 1.67 1.40 2x41A1 ARG 314 HD2 -0.13 -0.04 0.02 -0.04 3.22 3.03 2x41A1 ARG 314 HD3 -0.11 -0.02 -0.03 -0.04 3.22 3.02 2x41A1 TYR 315 H -0.49 0.26 0.17 -0.55 8.29 7.68 2x41A1 TYR 315 HA -0.15 0.02 0.54 -0.75 4.56 4.22 2x41A1 TYR 315 HB2 0.10 0.14 0.06 -0.04 3.06 3.31 2x41A1 TYR 315 HB3 0.23 0.15 0.09 -0.04 2.98 3.42 2x41A1 TYR 315 HD2 0.13 0.09 -0.07 -0.04 7.15 7.26 2x41A1 TYR 315 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 2x41A1 SER 316 H 0.11 0.06 0.24 -0.55 8.46 8.32 2x41A1 SER 316 HA -0.02 0.14 0.35 -0.75 4.49 4.20 2x41A1 SER 316 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2x41A1 SER 316 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 2x41A1 ASN 317 H 0.16 0.54 0.04 -0.55 8.53 8.73 2x41A1 ASN 317 HA 0.16 0.09 0.28 -0.75 4.76 4.54 2x41A1 ASN 317 HB2 0.17 0.23 0.14 -0.04 2.88 3.38 2x41A1 ASN 317 HB3 0.31 -0.03 0.25 -0.04 2.79 3.27 2x41A1 ASN 317 HD21 0.39 -0.01 -0.07 -0.04 7.03 7.30 2x41A1 ASN 317 HD22 0.22 -0.03 -0.08 -0.04 7.74 7.81 2x41A1 LYS 318 H -0.05 -0.05 -0.46 -0.55 8.42 7.30 2x41A1 LYS 318 HA -0.04 0.22 0.76 -0.75 4.32 4.50 2x41A1 LYS 318 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 2x41A1 LYS 318 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 2x41A1 LYS 318 HG2 0.00 -0.10 0.04 -0.04 1.46 1.36 2x41A1 LYS 318 HG3 0.00 0.32 -0.07 -0.04 1.46 1.68 2x41A1 LYS 318 HD2 0.00 0.14 -0.07 -0.04 1.69 1.72 2x41A1 LYS 318 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.54 2x41A1 LYS 318 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2x41A1 LYS 318 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2x41A1 PRO 319 HA -0.03 0.08 0.49 -0.51 4.44 4.47 2x41A1 PRO 319 HB2 0.15 -0.02 -0.17 -0.04 2.28 2.20 2x41A1 PRO 319 HB3 -0.03 0.10 -0.05 -0.04 2.02 2.00 2x41A1 PRO 319 HG2 0.02 -0.02 -0.05 -0.04 2.03 1.94 2x41A1 PRO 319 HG3 -0.35 0.13 -0.03 -0.04 2.03 1.73 2x41A1 PRO 319 HD2 -0.24 0.25 -0.08 -0.04 3.68 3.57 2x41A1 PRO 319 HD3 -0.70 0.10 -0.23 -0.04 3.65 2.78 2x41A1 ASP 320 H -0.13 0.19 0.07 -0.55 8.40 7.98 2x41A1 ASP 320 HA -0.11 0.12 0.50 -0.75 4.63 4.39 2x41A1 ASP 320 HB2 -0.11 0.12 0.14 -0.04 2.71 2.82 2x41A1 ASP 320 HB3 -0.31 0.02 0.22 -0.04 2.70 2.58 2x41A1 LEU 321 H -0.05 0.45 0.20 -0.55 8.37 8.44 2x41A1 LEU 321 HA 0.04 0.08 0.26 -0.75 4.35 3.98 2x41A1 LEU 321 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 2x41A1 LEU 321 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.55 2x41A1 LEU 321 HG 0.09 0.20 -0.03 -0.04 1.64 1.86 2x41A1 LEU 321 HD13 0.15 0.03 -0.07 -0.04 0.93 0.99 2x41A1 LEU 321 HD23 0.20 0.04 -0.17 -0.04 0.89 0.92 2x41A1 GLU 322 H -0.03 0.16 -0.07 -0.55 8.60 8.12 2x41A1 GLU 322 HA 0.03 0.08 0.36 -0.75 4.29 4.00 2x41A1 GLU 322 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 2x41A1 GLU 322 HB3 -0.01 0.06 -0.09 -0.04 1.99 1.91 2x41A1 GLU 322 HG2 0.00 0.05 -0.00 -0.04 2.34 2.34 2x41A1 GLU 322 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2x41A1 LYS 323 H -0.09 0.12 -0.32 -0.55 8.42 7.57 2x41A1 LYS 323 HA 0.01 0.07 0.48 -0.75 4.32 4.12 2x41A1 LYS 323 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.83 2x41A1 LYS 323 HB3 -0.18 0.15 0.09 -0.04 1.79 1.81 2x41A1 LYS 323 HG2 0.09 0.03 -0.14 -0.04 1.46 1.39 2x41A1 LYS 323 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 2x41A1 LYS 323 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2x41A1 LYS 323 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2x41A1 LYS 323 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2x41A1 LYS 323 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2x41A1 HIS 324 H -0.08 0.33 -0.30 -0.55 8.41 7.82 2x41A1 HIS 324 HA 0.12 0.06 0.49 -0.75 4.63 4.54 2x41A1 HIS 324 HB2 0.05 0.06 0.11 -0.04 3.26 3.44 2x41A1 HIS 324 HB3 0.14 -0.04 -0.00 -0.04 3.20 3.24 2x41A1 HIS 324 HD2 0.09 -0.04 -0.13 -0.04 6.97 6.85 2x41A1 HIS 324 HE1 0.04 -0.07 -0.10 -0.04 7.75 7.58 2x41A1 ALA 325 H 0.06 0.60 -0.07 -0.55 8.40 8.44 2x41A1 ALA 325 HA -0.05 0.00 0.43 -0.75 4.34 3.97 2x41A1 ALA 325 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 2x41A1 LYS 326 H 0.06 0.36 -0.34 -0.55 8.42 7.95 2x41A1 LYS 326 HA 0.06 0.03 0.44 -0.75 4.32 4.09 2x41A1 LYS 326 HB2 0.05 0.17 0.16 -0.04 1.87 2.21 2x41A1 LYS 326 HB3 0.06 0.00 -0.06 -0.04 1.79 1.76 2x41A1 LYS 326 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.38 2x41A1 LYS 326 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2x41A1 LYS 326 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2x41A1 LYS 326 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2x41A1 LYS 326 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2x41A1 LYS 326 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2x41A1 VAL 327 H 0.15 0.36 -0.15 -0.55 8.24 8.06 2x41A1 VAL 327 HA 0.16 0.01 0.40 -0.75 4.13 3.95 2x41A1 VAL 327 HB 0.31 0.13 0.13 -0.04 2.12 2.65 2x41A1 VAL 327 HG13 0.22 0.01 -0.21 -0.04 0.97 0.95 2x41A1 VAL 327 HG23 0.16 0.05 0.06 -0.04 0.95 1.18 2x41A1 ALA 328 H 0.09 0.53 -0.24 -0.55 8.40 8.23 2x41A1 ALA 328 HA 0.25 0.02 0.40 -0.75 4.34 4.26 2x41A1 ALA 328 HB3 -0.35 0.04 0.07 -0.04 1.41 1.13 2x41A1 TYR 329 H 0.20 0.46 -0.28 -0.55 8.29 8.12 2x41A1 TYR 329 HA 0.04 -0.03 0.43 -0.75 4.56 4.25 2x41A1 TYR 329 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 2x41A1 TYR 329 HB3 0.04 0.19 0.20 -0.04 2.98 3.37 2x41A1 TYR 329 HD2 0.04 0.00 -0.20 -0.04 7.15 6.95 2x41A1 TYR 329 HE2 0.03 0.02 -0.21 -0.04 6.85 6.65 2x41A1 GLU 330 H 0.26 0.59 -0.05 -0.55 8.60 8.85 2x41A1 GLU 330 HA 0.15 0.01 0.36 -0.75 4.29 4.06 2x41A1 GLU 330 HB2 0.15 0.12 0.15 -0.04 2.09 2.47 2x41A1 GLU 330 HB3 0.11 -0.04 -0.03 -0.04 1.99 1.99 2x41A1 GLU 330 HG2 0.21 0.11 0.01 -0.04 2.34 2.63 2x41A1 GLU 330 HG3 0.12 -0.04 -0.03 -0.04 2.34 2.34 2x41A1 ALA 331 H 0.13 0.51 -0.27 -0.55 8.40 8.23 2x41A1 ALA 331 HA 0.07 0.02 0.32 -0.75 4.34 4.00 2x41A1 ALA 331 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 2x41A1 GLY 332 H 0.03 0.52 -0.09 -0.55 8.43 8.34 2x41A1 GLY 332 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 2x41A1 GLY 332 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 2x41A1 ALA 333 H -0.14 0.54 -0.32 -0.55 8.40 7.94 2x41A1 ALA 333 HA -0.14 -0.03 0.33 -0.75 4.34 3.75 2x41A1 ALA 333 HB3 -0.22 0.02 0.03 -0.04 1.41 1.20 2x41A1 GLU 334 H 0.01 0.43 -0.29 -0.55 8.60 8.20 2x41A1 GLU 334 HA 0.01 0.07 0.62 -0.75 4.29 4.23 2x41A1 GLU 334 HB2 0.04 0.06 0.06 -0.04 2.09 2.20 2x41A1 GLU 334 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2x41A1 GLU 334 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 2x41A1 GLU 334 HG3 0.04 0.11 -0.01 -0.04 2.34 2.44 2x41A1 GLY 335 H 0.05 0.22 -0.54 -0.55 8.43 7.62 2x41A1 GLY 335 HA2 0.13 0.12 0.41 -0.51 4.01 4.16 2x41A1 GLY 335 HA3 0.12 0.02 0.14 -0.51 4.01 3.79 2x41A1 VAL 336 H 0.06 0.23 -0.12 -0.55 8.24 7.86 2x41A1 VAL 336 HA 0.12 0.13 0.56 -0.75 4.13 4.19 2x41A1 VAL 336 HB -0.02 0.03 0.02 -0.04 2.12 2.11 2x41A1 VAL 336 HG13 -0.06 -0.03 -0.33 -0.04 0.97 0.51 2x41A1 VAL 336 HG23 0.01 0.05 -0.04 -0.04 0.95 0.94 2x41A1 VAL 337 H -0.09 0.48 0.26 -0.55 8.24 8.33 2x41A1 VAL 337 HA -0.06 0.32 0.91 -0.75 4.13 4.55 2x41A1 VAL 337 HB -0.19 -0.18 0.09 -0.04 2.12 1.80 2x41A1 VAL 337 HG13 -0.12 0.03 -0.19 -0.04 0.97 0.64 2x41A1 VAL 337 HG23 0.27 0.04 -0.32 -0.04 0.95 0.89 2x41A1 LEU 338 H -0.15 0.39 0.09 -0.55 8.37 8.15 2x41A1 LEU 338 HA -0.12 0.07 0.89 -0.75 4.35 4.43 2x41A1 LEU 338 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.46 2x41A1 LEU 338 HB3 -0.17 0.10 0.05 -0.04 1.64 1.58 2x41A1 LEU 338 HG -0.06 -0.09 -0.36 -0.04 1.64 1.09 2x41A1 LEU 338 HD13 0.01 0.03 -0.07 -0.04 0.93 0.87 2x41A1 LEU 338 HD23 -0.03 -0.00 -0.27 -0.04 0.89 0.55 2x41A1 LEU 339 H -0.16 0.55 0.35 -0.55 8.37 8.56 2x41A1 LEU 339 HA -0.17 0.14 0.64 -0.75 4.35 4.21 2x41A1 LEU 339 HB2 -0.31 0.00 0.03 -0.04 1.64 1.32 2x41A1 LEU 339 HB3 -1.02 -0.04 -0.02 -0.04 1.64 0.53 2x41A1 LEU 339 HG -0.37 0.06 -0.16 -0.04 1.64 1.13 2x41A1 LEU 339 HD13 -0.50 -0.03 -0.10 -0.04 0.93 0.26 2x41A1 LEU 339 HD23 -0.66 0.01 -0.12 -0.04 0.89 0.08 2x41A1 ARG 340 H -0.06 0.31 0.19 -0.55 8.46 8.36 2x41A1 ARG 340 HA 0.05 0.16 0.68 -0.75 4.34 4.48 2x41A1 ARG 340 HB2 0.06 0.07 -0.31 -0.04 1.90 1.67 2x41A1 ARG 340 HB3 0.03 -0.15 -0.11 -0.04 1.80 1.52 2x41A1 ARG 340 HG2 0.04 0.11 -0.32 -0.04 1.67 1.47 2x41A1 ARG 340 HG3 0.05 0.00 -0.02 -0.04 1.67 1.66 2x41A1 ARG 340 HD2 0.02 -0.08 -0.15 -0.04 3.22 2.97 2x41A1 ARG 340 HD3 0.03 -0.09 -0.26 -0.04 3.22 2.86 2x41A1 ASN 341 H 0.04 0.22 0.00 -0.55 8.53 8.24 2x41A1 ASN 341 HA 0.05 0.14 0.76 -0.75 4.76 4.95 2x41A1 ASN 341 HB2 0.07 0.04 -0.21 -0.04 2.88 2.74 2x41A1 ASN 341 HB3 0.06 0.06 0.13 -0.04 2.79 2.99 2x41A1 ASN 341 HD21 0.03 0.44 0.12 -0.04 7.03 7.57 2x41A1 ASN 341 HD22 0.15 0.07 0.01 -0.04 7.74 7.92 2x41A1 GLU 342 H 0.04 0.89 0.18 -0.55 8.60 9.16 2x41A1 GLU 342 HA 0.02 0.12 0.82 -0.75 4.29 4.49 2x41A1 GLU 342 HB2 0.02 -0.01 0.27 -0.04 2.09 2.34 2x41A1 GLU 342 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2x41A1 GLU 342 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2x41A1 GLU 342 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 2x41A1 GLU 343 H 0.01 0.33 -0.14 -0.55 8.60 8.25 2x41A1 GLU 343 HA -0.01 0.07 0.26 -0.75 4.29 3.85 2x41A1 GLU 343 HB2 -0.00 0.15 0.04 -0.04 2.09 2.24 2x41A1 GLU 343 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 2x41A1 GLU 343 HG2 -0.01 0.02 0.02 -0.04 2.34 2.34 2x41A1 GLU 343 HG3 -0.00 -0.09 -0.17 -0.04 2.34 2.04 2x41A1 ALA 344 H 0.01 -0.07 -0.25 -0.55 8.40 7.54 2x41A1 ALA 344 HA 0.01 0.26 0.82 -0.75 4.34 4.67 2x41A1 ALA 344 HB3 0.03 -0.01 -0.27 -0.04 1.41 1.12 2x41A1 LEU 345 H -0.02 0.02 0.05 -0.55 8.37 7.87 2x41A1 LEU 345 HA -0.10 0.16 0.64 -0.75 4.35 4.30 2x41A1 LEU 345 HB2 0.16 -0.05 -0.03 -0.04 1.64 1.68 2x41A1 LEU 345 HB3 0.04 0.12 0.00 -0.04 1.64 1.76 2x41A1 LEU 345 HG 0.04 -0.14 -0.56 -0.04 1.64 0.94 2x41A1 LEU 345 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 2x41A1 LEU 345 HD23 0.04 0.04 -0.06 -0.04 0.89 0.86 2x41A1 PRO 346 HA -0.19 0.02 0.36 -0.51 4.44 4.12 2x41A1 PRO 346 HB2 -0.13 0.23 -0.43 -0.04 2.28 1.91 2x41A1 PRO 346 HB3 -0.32 0.01 -0.14 -0.04 2.02 1.53 2x41A1 PRO 346 HG2 -0.21 0.02 -0.07 -0.04 2.03 1.74 2x41A1 PRO 346 HG3 -0.30 0.02 0.05 -0.04 2.03 1.76 2x41A1 PRO 346 HD2 -0.37 0.06 0.29 -0.04 3.68 3.62 2x41A1 PRO 346 HD3 -1.23 0.05 0.20 -0.04 3.65 2.63 2x41A1 LEU 347 H -0.04 0.54 0.25 -0.55 8.37 8.58 2x41A1 LEU 347 HA -0.02 0.06 0.44 -0.75 4.35 4.06 2x41A1 LEU 347 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 2x41A1 LEU 347 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 2x41A1 LEU 347 HG 0.01 0.02 0.08 -0.04 1.64 1.71 2x41A1 LEU 347 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 2x41A1 LEU 347 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2x41A1 SER 348 H -0.01 0.06 0.14 -0.55 8.46 8.11 2x41A1 SER 348 HA -0.02 0.09 0.48 -0.75 4.49 4.28 2x41A1 SER 348 HB2 0.00 -0.06 0.06 -0.04 3.95 3.90 2x41A1 SER 348 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 2x41A1 GLU 349 H -0.01 0.10 0.17 -0.55 8.60 8.31 2x41A1 GLU 349 HA 0.01 0.07 0.44 -0.75 4.29 4.05 2x41A1 GLU 349 HB2 -0.00 0.05 0.17 -0.04 2.09 2.26 2x41A1 GLU 349 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.01 2x41A1 GLU 349 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2x41A1 GLU 349 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 2x41A1 ASN 350 H 0.01 0.14 0.21 -0.55 8.53 8.35 2x41A1 ASN 350 HA 0.01 -0.02 0.37 -0.75 4.76 4.37 2x41A1 ASN 350 HB2 0.00 0.24 -0.14 -0.04 2.88 2.94 2x41A1 ASN 350 HB3 0.00 -0.04 0.20 -0.04 2.79 2.91 2x41A1 ASN 350 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2x41A1 ASN 350 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 2x41A1 SER 351 H 0.02 0.35 -0.36 -0.55 8.46 7.92 2x41A1 SER 351 HA 0.02 0.03 0.47 -0.75 4.49 4.26 2x41A1 SER 351 HB2 0.02 0.07 0.00 -0.04 3.95 4.00 2x41A1 SER 351 HB3 0.02 -0.02 0.01 -0.04 3.93 3.91 2x41A1 LYS 352 H 0.03 0.12 0.22 -0.55 8.42 8.24 2x41A1 LYS 352 HA 0.03 0.26 0.57 -0.75 4.32 4.42 2x41A1 LYS 352 HB2 0.03 -0.20 0.29 -0.04 1.87 1.95 2x41A1 LYS 352 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2x41A1 LYS 352 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.39 2x41A1 LYS 352 HG3 0.01 0.08 0.12 -0.04 1.46 1.63 2x41A1 LYS 352 HD2 0.01 0.04 0.11 -0.04 1.69 1.81 2x41A1 LYS 352 HD3 -0.01 0.01 0.07 -0.04 1.68 1.70 2x41A1 LYS 352 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.95 2x41A1 LYS 352 HE3 0.00 0.01 0.08 -0.04 2.99 3.04 2x41A1 ILE 353 H 0.08 0.73 0.49 -0.55 8.25 9.00 2x41A1 ILE 353 HA 0.07 0.24 0.78 -0.75 4.18 4.52 2x41A1 ILE 353 HB 0.09 -0.09 0.09 -0.04 1.89 1.94 2x41A1 ILE 353 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.28 2x41A1 ILE 353 HG13 0.06 0.26 -0.16 -0.04 1.21 1.33 2x41A1 ILE 353 HG23 0.00 -0.03 -0.32 -0.04 0.93 0.54 2x41A1 ILE 353 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 2x41A1 ALA 354 H 0.08 0.82 0.37 -0.55 8.40 9.12 2x41A1 ALA 354 HA -0.07 -0.03 0.93 -0.75 4.34 4.42 2x41A1 ALA 354 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 2x41A1 LEU 355 H -0.18 0.12 0.10 -0.55 8.37 7.86 2x41A1 LEU 355 HA -0.16 0.24 0.69 -0.75 4.35 4.37 2x41A1 LEU 355 HB2 -0.13 0.01 0.00 -0.04 1.64 1.48 2x41A1 LEU 355 HB3 -0.23 -0.07 0.09 -0.04 1.64 1.40 2x41A1 LEU 355 HG -0.24 0.05 -0.14 -0.04 1.64 1.27 2x41A1 LEU 355 HD13 -0.10 0.06 -0.02 -0.04 0.93 0.83 2x41A1 LEU 355 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 2x41A1 PHE 356 H -0.01 0.77 0.46 -0.55 8.34 9.01 2x41A1 PHE 356 HA -0.22 0.16 0.92 -0.75 4.62 4.72 2x41A1 PHE 356 HB2 -0.10 -0.00 0.04 -0.04 3.15 3.05 2x41A1 PHE 356 HB3 -0.00 -0.08 0.10 -0.04 3.06 3.04 2x41A1 PHE 356 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 2x41A1 PHE 356 HE2 -0.09 0.00 -0.05 -0.04 7.38 7.20 2x41A1 PHE 356 HZ 0.18 0.02 -0.07 -0.04 7.32 7.41 2x41A1 GLY 357 H 0.34 0.13 0.15 -0.55 8.43 8.50 2x41A1 GLY 357 HA2 0.16 0.01 0.53 -0.51 4.01 4.20 2x41A1 GLY 357 HA3 0.01 0.24 0.76 -0.51 4.01 4.52 2x41A1 THR 358 H 0.21 0.21 0.20 -0.55 8.28 8.34 2x41A1 THR 358 HA 0.26 0.12 0.41 -0.75 4.39 4.43 2x41A1 THR 358 HB 0.12 0.05 0.13 -0.04 4.32 4.58 2x41A1 THR 358 HG23 0.27 0.01 0.06 -0.04 1.22 1.52 2x41A1 GLY 359 H 0.02 0.10 -0.39 -0.55 8.43 7.61 2x41A1 GLY 359 HA2 0.00 0.24 0.21 -0.51 4.01 3.95 2x41A1 GLY 359 HA3 -0.01 0.06 0.10 -0.51 4.01 3.65 2x41A1 GLN 360 H -0.08 0.51 -0.45 -0.55 8.47 7.90 2x41A1 GLN 360 HA -0.08 0.02 0.38 -0.75 4.36 3.93 2x41A1 GLN 360 HB2 -0.17 -0.09 -0.02 -0.04 2.15 1.83 2x41A1 GLN 360 HB3 -0.18 0.16 -0.00 -0.04 2.02 1.96 2x41A1 GLN 360 HG2 -0.22 0.19 -0.02 -0.04 2.40 2.31 2x41A1 GLN 360 HG3 -0.14 -0.07 -0.33 -0.04 2.39 1.81 2x41A1 GLN 360 HE21 -1.01 0.36 -0.31 -0.04 6.97 5.97 2x41A1 GLN 360 HE22 -0.82 0.17 -0.51 -0.04 7.69 6.48 2x41A1 ILE 361 H -0.03 0.30 -0.49 -0.55 8.25 7.48 2x41A1 ILE 361 HA -0.03 0.04 0.91 -0.75 4.18 4.34 2x41A1 ILE 361 HB 0.03 0.08 0.08 -0.04 1.89 2.04 2x41A1 ILE 361 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.40 2x41A1 ILE 361 HG13 -0.05 -0.09 -0.34 -0.04 1.21 0.69 2x41A1 ILE 361 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2x41A1 ILE 361 HD13 0.06 0.02 -0.10 -0.04 0.88 0.82 2x41A1 GLU 362 H 0.01 0.52 0.17 -0.55 8.60 8.75 2x41A1 GLU 362 HA 0.00 0.20 0.72 -0.75 4.29 4.45 2x41A1 GLU 362 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 2x41A1 GLU 362 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2x41A1 GLU 362 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2x41A1 GLU 362 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2x41A1 THR 363 H -0.01 0.27 -0.59 -0.55 8.28 7.40 2x41A1 THR 363 HA -0.01 0.08 0.43 -0.75 4.39 4.14 2x41A1 THR 363 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2x41A1 THR 363 HG23 0.00 0.01 -0.21 -0.04 1.22 0.99 2x41A1 ILE 364 H -0.00 0.13 0.16 -0.55 8.25 7.99 2x41A1 ILE 364 HA -0.01 0.12 0.67 -0.75 4.18 4.21 2x41A1 ILE 364 HB 0.00 0.06 0.13 -0.04 1.89 2.04 2x41A1 ILE 364 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.47 2x41A1 ILE 364 HG13 -0.02 0.03 -0.17 -0.04 1.21 1.01 2x41A1 ILE 364 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2x41A1 ILE 364 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 2x41A1 LYS 365 H -0.01 0.23 0.15 -0.55 8.42 8.23 2x41A1 LYS 365 HA 0.02 0.04 0.49 -0.75 4.32 4.11 2x41A1 LYS 365 HB2 0.00 -0.08 -0.11 -0.04 1.87 1.64 2x41A1 LYS 365 HB3 0.00 0.05 -0.11 -0.04 1.79 1.69 2x41A1 LYS 365 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2x41A1 LYS 365 HG3 -0.01 0.06 -0.28 -0.04 1.46 1.18 2x41A1 LYS 365 HD2 -0.02 -0.08 -0.17 -0.04 1.69 1.38 2x41A1 LYS 365 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.49 2x41A1 LYS 365 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.87 2x41A1 LYS 365 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2x41A1 GLY 366 H -0.05 0.23 0.03 -0.55 8.43 8.10 2x41A1 GLY 366 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 2x41A1 GLY 366 HA3 -0.03 0.15 0.34 -0.51 4.01 3.96 2x41A1 GLY 367 H -0.51 0.09 0.10 -0.55 8.43 7.57 2x41A1 GLY 367 HA2 -0.54 0.10 0.69 -0.51 4.01 3.76 2x41A1 GLY 367 HA3 -1.89 -0.03 0.38 -0.51 4.01 1.97 2x41A1 THR 368 H -0.17 0.41 0.39 -0.55 8.28 8.36 2x41A1 THR 368 HA -0.00 0.23 0.76 -0.75 4.39 4.63 2x41A1 THR 368 HB 0.04 0.01 0.11 -0.04 4.32 4.45 2x41A1 THR 368 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 2x41A1 GLY 369 H 0.06 0.27 0.18 -0.55 8.43 8.40 2x41A1 GLY 369 HA2 0.08 0.13 0.32 -0.51 4.01 4.03 2x41A1 GLY 369 HA3 0.11 0.01 0.95 -0.51 4.01 4.57 2x41A1 SER 370 H 0.04 0.11 0.18 -0.55 8.46 8.25 2x41A1 SER 370 HA -0.01 0.19 0.44 -0.75 4.49 4.35 2x41A1 SER 370 HB2 -0.12 0.07 0.17 -0.04 3.95 4.03 2x41A1 SER 370 HB3 -0.05 0.00 0.16 -0.04 3.93 4.00 2x41A1 GLY 371 H 0.06 -0.03 -0.48 -0.55 8.43 7.43 2x41A1 GLY 371 HA2 -0.01 0.13 0.65 -0.51 4.01 4.26 2x41A1 GLY 371 HA3 0.04 -0.09 0.27 -0.51 4.01 3.72 2x41A1 ASP 372 H 0.01 0.29 -0.54 -0.55 8.40 7.61 2x41A1 ASP 372 HA -0.00 0.15 0.48 -0.75 4.63 4.50 2x41A1 ASP 372 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 2x41A1 ASP 372 HB3 -0.06 0.04 -0.05 -0.04 2.70 2.59 2x41A1 THR 373 H -0.12 0.22 0.11 -0.55 8.28 7.95 2x41A1 THR 373 HA -0.30 0.20 0.45 -0.75 4.39 3.99 2x41A1 THR 373 HB -0.05 -0.04 -0.21 -0.04 4.32 3.98 2x41A1 THR 373 HG23 -0.00 0.08 -0.57 -0.04 1.22 0.68 2x41A1 HIS 374 H -0.10 0.24 -0.05 -0.55 8.41 7.95 2x41A1 HIS 374 HA 0.05 0.20 0.88 -0.75 4.63 5.00 2x41A1 HIS 374 HB2 0.07 0.05 0.21 -0.04 3.26 3.55 2x41A1 HIS 374 HB3 0.10 0.00 0.08 -0.04 3.20 3.34 2x41A1 HIS 374 HD2 0.03 0.06 -0.14 -0.04 6.97 6.88 2x41A1 HIS 374 HE1 0.01 0.01 -0.22 -0.04 7.75 7.50 2x41A1 PRO 375 HA -0.00 0.26 0.59 -0.51 4.44 4.78 2x41A1 PRO 375 HB2 -0.22 0.24 0.01 -0.04 2.28 2.26 2x41A1 PRO 375 HB3 -0.20 -0.11 0.22 -0.04 2.02 1.89 2x41A1 PRO 375 HG2 -0.06 0.03 -0.06 -0.04 2.03 1.90 2x41A1 PRO 375 HG3 -0.05 -0.03 -0.05 -0.04 2.03 1.85 2x41A1 PRO 375 HD2 0.03 0.11 0.01 -0.04 3.68 3.79 2x41A1 PRO 375 HD3 0.02 0.24 -0.48 -0.04 3.65 3.39 2x41A1 ARG 376 H -0.28 0.12 0.20 -0.55 8.46 7.95 2x41A1 ARG 376 HA -1.10 0.12 0.49 -0.75 4.34 3.09 2x41A1 ARG 376 HB2 -0.49 -0.00 0.14 -0.04 1.90 1.51 2x41A1 ARG 376 HB3 -0.18 -0.06 0.08 -0.04 1.80 1.60 2x41A1 ARG 376 HG2 -0.14 -0.01 -0.09 -0.04 1.67 1.40 2x41A1 ARG 376 HG3 -0.66 0.04 0.09 -0.04 1.67 1.09 2x41A1 ARG 376 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 2x41A1 ARG 376 HD3 -0.07 0.01 0.02 -0.04 3.22 3.14 2x41A1 TYR 377 H -0.53 0.11 -0.06 -0.55 8.29 7.26 2x41A1 TYR 377 HA -0.07 0.21 0.63 -0.75 4.56 4.58 2x41A1 TYR 377 HB2 -0.04 -0.03 -0.01 -0.04 3.06 2.94 2x41A1 TYR 377 HB3 -0.08 0.08 -0.19 -0.04 2.98 2.75 2x41A1 TYR 377 HD2 -0.06 0.00 -0.28 -0.04 7.15 6.78 2x41A1 TYR 377 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 2x41A1 ALA 378 H 0.13 0.25 0.06 -0.55 8.40 8.29 2x41A1 ALA 378 HA 0.06 0.12 0.69 -0.75 4.34 4.46 2x41A1 ALA 378 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 2x41A1 ILE 379 H 0.16 0.82 0.22 -0.55 8.25 8.90 2x41A1 ILE 379 HA 0.05 0.04 0.51 -0.75 4.18 4.02 2x41A1 ILE 379 HB 0.08 -0.17 0.09 -0.04 1.89 1.84 2x41A1 ILE 379 HG12 0.26 0.18 0.07 -0.04 1.49 1.96 2x41A1 ILE 379 HG13 0.06 -0.02 -0.00 -0.04 1.21 1.21 2x41A1 ILE 379 HG23 0.00 0.05 -0.17 -0.04 0.93 0.78 2x41A1 ILE 379 HD13 -0.14 0.00 -0.11 -0.04 0.88 0.59 2x41A1 SER 380 H 0.01 0.15 0.26 -0.55 8.46 8.32 2x41A1 SER 380 HA -0.00 0.16 0.45 -0.75 4.49 4.34 2x41A1 SER 380 HB2 -0.02 0.06 0.20 -0.04 3.95 4.14 2x41A1 SER 380 HB3 -0.01 0.20 0.23 -0.04 3.93 4.31 2x41A1 ILE 381 H -0.03 0.27 0.13 -0.55 8.25 8.07 2x41A1 ILE 381 HA -0.04 0.07 0.43 -0.75 4.18 3.89 2x41A1 ILE 381 HB -0.06 0.03 0.17 -0.04 1.89 2.00 2x41A1 ILE 381 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 2x41A1 ILE 381 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.10 2x41A1 ILE 381 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.67 2x41A1 ILE 381 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.72 2x41A1 LEU 382 H -0.09 0.64 0.09 -0.55 8.37 8.46 2x41A1 LEU 382 HA -0.23 0.08 0.45 -0.75 4.35 3.89 2x41A1 LEU 382 HB2 -0.16 0.01 -0.02 -0.04 1.64 1.42 2x41A1 LEU 382 HB3 -0.11 -0.01 0.08 -0.04 1.64 1.57 2x41A1 LEU 382 HG -0.20 0.01 -0.28 -0.04 1.64 1.13 2x41A1 LEU 382 HD13 -0.52 -0.01 -0.02 -0.04 0.93 0.34 2x41A1 LEU 382 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 2x41A1 GLU 383 H -0.08 0.10 -0.18 -0.55 8.60 7.90 2x41A1 GLU 383 HA -0.08 0.07 0.36 -0.75 4.29 3.89 2x41A1 GLU 383 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 2x41A1 GLU 383 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 2x41A1 GLU 383 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 2x41A1 GLU 383 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.28 2x41A1 GLY 384 H -0.05 0.42 -0.44 -0.55 8.43 7.81 2x41A1 GLY 384 HA2 -0.01 0.01 0.26 -0.51 4.01 3.75 2x41A1 GLY 384 HA3 -0.01 0.13 0.00 -0.51 4.01 3.62 2x41A1 ILE 385 H -0.10 0.45 -0.15 -0.55 8.25 7.90 2x41A1 ILE 385 HA -0.03 0.04 0.47 -0.75 4.18 3.91 2x41A1 ILE 385 HB -0.26 0.08 0.14 -0.04 1.89 1.82 2x41A1 ILE 385 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.39 2x41A1 ILE 385 HG13 -0.08 0.14 0.08 -0.04 1.21 1.31 2x41A1 ILE 385 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2x41A1 ILE 385 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.62 2x41A1 LYS 386 H -0.15 0.51 -0.18 -0.55 8.42 8.05 2x41A1 LYS 386 HA 0.09 0.06 0.45 -0.75 4.32 4.17 2x41A1 LYS 386 HB2 -0.05 0.09 0.14 -0.04 1.87 2.00 2x41A1 LYS 386 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 2x41A1 LYS 386 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 2x41A1 LYS 386 HG3 -0.32 0.11 -0.06 -0.04 1.46 1.16 2x41A1 LYS 386 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 2x41A1 LYS 386 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 2x41A1 LYS 386 HE2 0.14 -0.01 -0.06 -0.04 2.99 3.01 2x41A1 LYS 386 HE3 -0.12 -0.05 -0.13 -0.04 2.99 2.64 2x41A1 GLU 387 H -0.03 0.51 -0.19 -0.55 8.60 8.34 2x41A1 GLU 387 HA -0.00 0.01 0.34 -0.75 4.29 3.88 2x41A1 GLU 387 HB2 -0.03 0.09 0.13 -0.04 2.09 2.25 2x41A1 GLU 387 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 2x41A1 GLU 387 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 2x41A1 GLU 387 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 2x41A1 ARG 388 H 0.01 0.39 -0.28 -0.55 8.46 8.03 2x41A1 ARG 388 HA 0.02 0.06 0.43 -0.75 4.34 4.09 2x41A1 ARG 388 HB2 0.02 0.01 0.04 -0.04 1.90 1.94 2x41A1 ARG 388 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 2x41A1 ARG 388 HG2 0.02 0.12 0.05 -0.04 1.67 1.82 2x41A1 ARG 388 HG3 0.04 -0.09 -0.05 -0.04 1.67 1.52 2x41A1 ARG 388 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 2x41A1 ARG 388 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2x41A1 GLY 389 H 0.04 0.32 -0.77 -0.55 8.43 7.47 2x41A1 GLY 389 HA2 0.07 0.05 0.29 -0.51 4.01 3.92 2x41A1 GLY 389 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 2x41A1 LEU 390 H 0.08 0.41 -0.09 -0.55 8.37 8.22 2x41A1 LEU 390 HA 0.06 0.07 0.52 -0.75 4.35 4.25 2x41A1 LEU 390 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.62 2x41A1 LEU 390 HB3 0.07 0.01 -0.02 -0.04 1.64 1.65 2x41A1 LEU 390 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 2x41A1 LEU 390 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2x41A1 LEU 390 HD23 0.04 0.03 -0.10 -0.04 0.89 0.80 2x41A1 ASN 391 H 0.06 0.15 0.11 -0.55 8.53 8.30 2x41A1 ASN 391 HA 0.00 0.08 0.62 -0.75 4.76 4.71 2x41A1 ASN 391 HB2 0.02 0.14 -0.13 -0.04 2.88 2.87 2x41A1 ASN 391 HB3 -0.01 -0.06 -0.07 -0.04 2.79 2.61 2x41A1 ASN 391 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2x41A1 ASN 391 HD22 0.00 0.32 0.07 -0.04 7.74 8.10 2x41A1 PHE 392 H -0.18 0.25 0.24 -0.55 8.34 8.10 2x41A1 PHE 392 HA -0.02 0.14 1.05 -0.75 4.62 5.04 2x41A1 PHE 392 HB2 -0.05 -0.03 0.09 -0.04 3.15 3.12 2x41A1 PHE 392 HB3 -0.03 0.04 -0.18 -0.04 3.06 2.85 2x41A1 PHE 392 HD2 -0.03 0.18 -0.25 -0.04 7.28 7.14 2x41A1 PHE 392 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.28 2x41A1 PHE 392 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2x41A1 ASP 393 H 0.13 0.56 0.28 -0.55 8.40 8.82 2x41A1 ASP 393 HA -0.09 0.12 0.62 -0.75 4.63 4.53 2x41A1 ASP 393 HB2 0.01 0.17 0.10 -0.04 2.71 2.96 2x41A1 ASP 393 HB3 0.02 -0.08 0.31 -0.04 2.70 2.90 2x41A1 GLU 394 H -0.31 0.39 0.28 -0.55 8.60 8.41 2x41A1 GLU 394 HA -0.06 0.07 0.31 -0.75 4.29 3.86 2x41A1 GLU 394 HB2 -0.11 -0.01 0.02 -0.04 2.09 1.95 2x41A1 GLU 394 HB3 -0.15 0.04 0.08 -0.04 1.99 1.92 2x41A1 GLU 394 HG2 -0.27 0.04 0.08 -0.04 2.34 2.15 2x41A1 GLU 394 HG3 -0.74 0.12 0.14 -0.04 2.34 1.82 2x41A1 GLU 395 H -0.04 0.11 -0.16 -0.55 8.60 7.97 2x41A1 GLU 395 HA 0.02 0.10 0.42 -0.75 4.29 4.08 2x41A1 GLU 395 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 2x41A1 GLU 395 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 2x41A1 GLU 395 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2x41A1 GLU 395 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 2x41A1 LEU 396 H 0.04 0.09 -0.19 -0.55 8.37 7.76 2x41A1 LEU 396 HA 0.08 0.02 0.35 -0.75 4.35 4.04 2x41A1 LEU 396 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 2x41A1 LEU 396 HB3 0.03 0.13 0.19 -0.04 1.64 1.94 2x41A1 LEU 396 HG 0.06 0.09 -0.14 -0.04 1.64 1.60 2x41A1 LEU 396 HD13 0.10 -0.03 0.02 -0.04 0.93 0.98 2x41A1 LEU 396 HD23 -0.46 -0.03 -0.06 -0.04 0.89 0.30 2x41A1 ALA 397 H 0.17 0.54 -0.16 -0.55 8.40 8.40 2x41A1 ALA 397 HA 0.12 0.02 0.41 -0.75 4.34 4.13 2x41A1 ALA 397 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 2x41A1 LYS 398 H 0.12 0.55 -0.11 -0.55 8.42 8.43 2x41A1 LYS 398 HA 0.09 0.01 0.46 -0.75 4.32 4.12 2x41A1 LYS 398 HB2 0.07 0.15 0.18 -0.04 1.87 2.23 2x41A1 LYS 398 HB3 0.06 -0.04 0.03 -0.04 1.79 1.79 2x41A1 LYS 398 HG2 0.07 -0.04 0.05 -0.04 1.46 1.49 2x41A1 LYS 398 HG3 0.08 0.18 0.11 -0.04 1.46 1.79 2x41A1 LYS 398 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2x41A1 LYS 398 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 2x41A1 LYS 398 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2x41A1 LYS 398 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2x41A1 THR 399 H 0.11 0.50 -0.17 -0.55 8.28 8.16 2x41A1 THR 399 HA 0.08 0.01 0.43 -0.75 4.39 4.16 2x41A1 THR 399 HB 0.11 0.21 0.18 -0.04 4.32 4.78 2x41A1 THR 399 HG23 0.09 -0.03 -0.11 -0.04 1.22 1.12 2x41A1 TYR 400 H 0.30 0.56 -0.12 -0.55 8.29 8.48 2x41A1 TYR 400 HA 0.18 -0.02 0.47 -0.75 4.56 4.44 2x41A1 TYR 400 HB2 0.06 0.15 0.19 -0.04 3.06 3.43 2x41A1 TYR 400 HB3 0.07 -0.05 -0.05 -0.04 2.98 2.91 2x41A1 TYR 400 HD2 0.08 0.08 -0.04 -0.04 7.15 7.23 2x41A1 TYR 400 HE2 0.08 -0.08 -0.08 -0.04 6.85 6.73 2x41A1 GLU 401 H 0.17 0.65 -0.04 -0.55 8.60 8.83 2x41A1 GLU 401 HA 0.08 -0.02 0.43 -0.75 4.29 4.02 2x41A1 GLU 401 HB2 0.07 0.10 0.20 -0.04 2.09 2.43 2x41A1 GLU 401 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 2x41A1 GLU 401 HG2 0.04 -0.05 0.02 -0.04 2.34 2.32 2x41A1 GLU 401 HG3 0.08 0.11 0.05 -0.04 2.34 2.54 2x41A1 ASP 402 H 0.08 0.63 -0.14 -0.55 8.40 8.42 2x41A1 ASP 402 HA 0.01 0.03 0.47 -0.75 4.63 4.40 2x41A1 ASP 402 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 2x41A1 ASP 402 HB3 0.03 -0.05 0.03 -0.04 2.70 2.66 2x41A1 TYR 403 H 0.09 0.47 -0.20 -0.55 8.29 8.10 2x41A1 TYR 403 HA -0.17 0.02 0.44 -0.75 4.56 4.10 2x41A1 TYR 403 HB2 -0.35 0.01 0.11 -0.04 3.06 2.79 2x41A1 TYR 403 HB3 -0.42 0.07 0.23 -0.04 2.98 2.82 2x41A1 TYR 403 HD2 -0.48 0.01 -0.02 -0.04 7.15 6.62 2x41A1 TYR 403 HE2 -0.35 0.00 -0.01 -0.04 6.85 6.45 2x41A1 ILE 404 H -0.00 0.63 -0.01 -0.55 8.25 8.32 2x41A1 ILE 404 HA -0.33 0.01 0.47 -0.75 4.18 3.58 2x41A1 ILE 404 HB -0.00 0.10 0.17 -0.04 1.89 2.11 2x41A1 ILE 404 HG12 0.04 -0.06 0.09 -0.04 1.49 1.52 2x41A1 ILE 404 HG13 0.14 0.09 0.14 -0.04 1.21 1.54 2x41A1 ILE 404 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 2x41A1 ILE 404 HD13 0.11 -0.03 0.03 -0.04 0.88 0.95 2x41A1 LYS 405 H -0.06 0.48 -0.10 -0.55 8.42 8.18 2x41A1 LYS 405 HA -0.05 0.04 0.37 -0.75 4.32 3.92 2x41A1 LYS 405 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 2x41A1 LYS 405 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 2x41A1 LYS 405 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 2x41A1 LYS 405 HG3 -0.01 0.16 0.14 -0.04 1.46 1.71 2x41A1 LYS 405 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2x41A1 LYS 405 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2x41A1 LYS 405 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2x41A1 LYS 405 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2x41A1 LYS 406 H -0.12 0.50 -0.26 -0.55 8.42 7.99 2x41A1 LYS 406 HA -0.07 0.01 0.47 -0.75 4.32 3.98 2x41A1 LYS 406 HB2 -0.06 -0.01 0.14 -0.04 1.87 1.90 2x41A1 LYS 406 HB3 -0.18 0.13 0.23 -0.04 1.79 1.93 2x41A1 LYS 406 HG2 -0.13 -0.01 -0.25 -0.04 1.46 1.04 2x41A1 LYS 406 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 2x41A1 LYS 406 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2x41A1 LYS 406 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2x41A1 LYS 406 HE2 -0.04 0.10 0.03 -0.04 2.99 3.04 2x41A1 LYS 406 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 2x41A1 MET 407 H -0.35 0.52 -0.15 -0.55 8.47 7.94 2x41A1 MET 407 HA -0.18 -0.04 0.51 -0.75 4.52 4.05 2x41A1 MET 407 HB2 -0.46 0.09 0.21 -0.04 2.15 1.95 2x41A1 MET 407 HB3 -0.45 -0.06 0.04 -0.04 2.03 1.52 2x41A1 MET 407 HG2 -1.22 0.41 0.14 -0.04 2.63 1.92 2x41A1 MET 407 HG3 -1.38 -0.09 0.02 -0.04 2.56 1.06 2x41A1 MET 407 HE3 -0.56 -0.01 0.02 -0.04 2.10 1.51 2x41A1 ARG 408 H -0.13 0.76 0.06 -0.55 8.46 8.60 2x41A1 ARG 408 HA -0.01 0.19 0.21 -0.75 4.34 3.98 2x41A1 ARG 408 HB2 -0.05 0.01 0.06 -0.04 1.90 1.88 2x41A1 ARG 408 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 2x41A1 ARG 408 HG2 -0.08 0.02 0.05 -0.04 1.67 1.62 2x41A1 ARG 408 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.52 2x41A1 ARG 408 HD2 -0.00 -0.00 0.10 -0.04 3.22 3.27 2x41A1 ARG 408 HD3 -0.01 0.17 -0.01 -0.04 3.22 3.33 2x41A1 GLU 409 H -0.05 0.13 -0.94 -0.55 8.60 7.19 2x41A1 GLU 409 HA -0.01 0.09 0.66 -0.75 4.29 4.27 2x41A1 GLU 409 HB2 -0.03 0.12 0.08 -0.04 2.09 2.22 2x41A1 GLU 409 HB3 -0.03 0.12 0.09 -0.04 1.99 2.13 2x41A1 GLU 409 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 2x41A1 GLU 409 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 2x41A1 THR 410 H -0.00 0.32 -0.07 -0.55 8.28 7.97 2x41A1 THR 410 HA 0.00 0.02 0.39 -0.75 4.39 4.05 2x41A1 THR 410 HB 0.03 0.10 0.19 -0.04 4.32 4.60 2x41A1 THR 410 HG23 0.21 0.09 0.03 -0.04 1.22 1.50 2x41A1 GLU 411 H -0.01 0.08 0.19 -0.55 8.60 8.32 2x41A1 GLU 411 HA -0.02 0.19 0.42 -0.75 4.29 4.12 2x41A1 GLU 411 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.10 2x41A1 GLU 411 HB3 -0.04 0.03 0.00 -0.04 1.99 1.94 2x41A1 GLU 411 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 2x41A1 GLU 411 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 2x41A1 GLU 412 H -0.08 -0.00 -0.13 -0.55 8.60 7.84 2x41A1 GLU 412 HA -0.20 0.10 0.33 -0.75 4.29 3.76 2x41A1 GLU 412 HB2 -0.21 -0.06 0.08 -0.04 2.09 1.87 2x41A1 GLU 412 HB3 -0.50 -0.00 0.02 -0.04 1.99 1.47 2x41A1 GLU 412 HG2 -0.95 0.06 -0.09 -0.04 2.34 1.32 2x41A1 GLU 412 HG3 -0.31 -0.00 0.06 -0.04 2.34 2.04 2x41A1 TYR 413 H -0.01 0.11 -0.39 -0.55 8.29 7.45 2x41A1 TYR 413 HA -0.03 0.18 0.81 -0.75 4.56 4.77 2x41A1 TYR 413 HB2 -0.08 0.23 -0.06 -0.04 3.06 3.11 2x41A1 TYR 413 HB3 -0.07 -0.01 -0.04 -0.04 2.98 2.82 2x41A1 TYR 413 HD2 -0.04 0.06 -0.18 -0.04 7.15 6.95 2x41A1 TYR 413 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.79 2x41A1 LYS 414 H 0.00 0.18 -0.22 -0.55 8.42 7.82 2x41A1 LYS 414 HA 0.01 0.13 0.70 -0.75 4.32 4.41 2x41A1 LYS 414 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.91 2x41A1 LYS 414 HB3 0.00 0.18 -0.14 -0.04 1.79 1.79 2x41A1 LYS 414 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 2x41A1 LYS 414 HG3 -0.01 -0.00 -0.34 -0.04 1.46 1.06 2x41A1 LYS 414 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2x41A1 LYS 414 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 2x41A1 LYS 414 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 2x41A1 LYS 414 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2x41A1 PRO 415 HA 0.00 0.18 0.56 -0.51 4.44 4.67 2x41A1 PRO 415 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 2x41A1 PRO 415 HB3 0.00 0.01 -0.01 -0.04 2.02 1.99 2x41A1 PRO 415 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 2x41A1 PRO 415 HG3 0.00 0.00 0.11 -0.04 2.03 2.10 2x41A1 PRO 415 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 2x41A1 PRO 415 HD3 0.00 0.18 0.35 -0.04 3.65 4.15 2x41A1 ARG 416 H -0.01 0.29 0.28 -0.55 8.46 8.46 2x41A1 ARG 416 HA -0.00 0.21 0.89 -0.75 4.34 4.67 2x41A1 ARG 416 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 2x41A1 ARG 416 HB3 -0.01 -0.13 0.23 -0.04 1.80 1.85 2x41A1 ARG 416 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.55 2x41A1 ARG 416 HG3 -0.01 0.13 -0.23 -0.04 1.67 1.52 2x41A1 ARG 416 HD2 -0.02 0.05 0.11 -0.04 3.22 3.32 2x41A1 ARG 416 HD3 -0.02 -0.14 0.02 -0.04 3.22 3.03 2x41A1 ARG 417 H 0.00 0.18 0.13 -0.55 8.46 8.22 2x41A1 ARG 417 HA 0.01 0.34 0.82 -0.75 4.34 4.76 2x41A1 ARG 417 HB2 0.01 -0.04 0.06 -0.04 1.90 1.90 2x41A1 ARG 417 HB3 0.02 0.04 -0.17 -0.04 1.80 1.65 2x41A1 ARG 417 HG2 0.01 0.05 -0.48 -0.04 1.67 1.20 2x41A1 ARG 417 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 2x41A1 ARG 417 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.09 2x41A1 ARG 417 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.07 2x41A1 ILE 423 HA 0.01 0.21 0.50 -0.75 4.18 4.15 2x41A1 ILE 423 HB 0.02 -0.01 0.07 -0.04 1.89 1.92 2x41A1 ILE 423 HG12 0.01 -0.05 -0.29 -0.04 1.49 1.12 2x41A1 ILE 423 HG13 0.01 0.11 -0.09 -0.04 1.21 1.20 2x41A1 ILE 423 HG23 0.03 -0.02 0.09 -0.04 0.93 0.98 2x41A1 ILE 423 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2x41A1 ILE 424 H -0.01 0.18 -0.00 -0.55 8.25 7.86 2x41A1 ILE 424 HA -0.03 0.19 0.91 -0.75 4.18 4.48 2x41A1 ILE 424 HB -0.05 0.00 -0.15 -0.04 1.89 1.65 2x41A1 ILE 424 HG12 -0.04 0.00 -0.15 -0.04 1.49 1.26 2x41A1 ILE 424 HG13 -0.02 -0.06 -0.13 -0.04 1.21 0.96 2x41A1 ILE 424 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.54 2x41A1 ILE 424 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 2x41A1 LYS 425 H -0.02 0.16 0.06 -0.55 8.42 8.06 2x41A1 LYS 425 HA 0.01 0.26 0.84 -0.75 4.32 4.68 2x41A1 LYS 425 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.85 2x41A1 LYS 425 HB3 0.01 0.10 -0.00 -0.04 1.79 1.86 2x41A1 LYS 425 HG2 0.00 0.09 -0.10 -0.04 1.46 1.41 2x41A1 LYS 425 HG3 -0.00 -0.02 -0.14 -0.04 1.46 1.25 2x41A1 LYS 425 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 2x41A1 LYS 425 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2x41A1 LYS 425 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 2x41A1 LYS 425 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2x41A1 PRO 426 HA 0.03 -0.08 0.38 -0.51 4.44 4.25 2x41A1 PRO 426 HB2 0.17 -0.02 0.01 -0.04 2.28 2.40 2x41A1 PRO 426 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2x41A1 PRO 426 HG2 -0.02 0.21 -0.04 -0.04 2.03 2.13 2x41A1 PRO 426 HG3 -0.03 -0.07 0.01 -0.04 2.03 1.91 2x41A1 PRO 426 HD2 0.03 0.24 -0.18 -0.04 3.68 3.73 2x41A1 PRO 426 HD3 -0.00 0.16 -0.09 -0.04 3.65 3.68 2x41A1 LYS 427 H 0.06 0.04 0.17 -0.55 8.42 8.13 2x41A1 LYS 427 HA 0.04 0.07 0.45 -0.75 4.32 4.13 2x41A1 LYS 427 HB2 0.03 0.05 0.18 -0.04 1.87 2.09 2x41A1 LYS 427 HB3 0.06 -0.08 0.16 -0.04 1.79 1.89 2x41A1 LYS 427 HG2 0.04 0.05 -0.16 -0.04 1.46 1.35 2x41A1 LYS 427 HG3 0.03 0.01 0.10 -0.04 1.46 1.55 2x41A1 LYS 427 HD2 0.02 0.14 0.14 -0.04 1.69 1.96 2x41A1 LYS 427 HD3 0.04 -0.10 0.09 -0.04 1.68 1.66 2x41A1 LYS 427 HE2 0.01 -0.02 0.14 -0.04 2.99 3.08 2x41A1 LYS 427 HE3 0.02 -0.16 0.08 -0.04 2.99 2.88 2x41A1 LEU 428 H 0.02 0.08 0.19 -0.55 8.37 8.11 2x41A1 LEU 428 HA -0.26 0.17 0.46 -0.75 4.35 3.97 2x41A1 LEU 428 HB2 -0.01 -0.15 0.08 -0.04 1.64 1.53 2x41A1 LEU 428 HB3 -0.13 0.05 0.05 -0.04 1.64 1.56 2x41A1 LEU 428 HG -0.04 0.09 0.07 -0.04 1.64 1.72 2x41A1 LEU 428 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 2x41A1 LEU 428 HD23 -0.26 0.03 -0.08 -0.04 0.89 0.55 2x41A1 PRO 429 HA 0.04 -0.04 0.56 -0.51 4.44 4.49 2x41A1 PRO 429 HB2 0.08 0.01 0.01 -0.04 2.28 2.33 2x41A1 PRO 429 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 2x41A1 PRO 429 HG2 -0.12 0.06 0.07 -0.04 2.03 2.00 2x41A1 PRO 429 HG3 0.04 0.07 0.07 -0.04 2.03 2.18 2x41A1 PRO 429 HD2 -0.44 0.10 0.20 -0.04 3.68 3.50 2x41A1 PRO 429 HD3 -0.66 0.29 0.22 -0.04 3.65 3.45 2x41A1 GLU 430 H 0.06 0.02 0.15 -0.55 8.60 8.29 2x41A1 GLU 430 HA 0.19 0.22 0.76 -0.75 4.29 4.71 2x41A1 GLU 430 HB2 0.03 -0.06 -0.09 -0.04 2.09 1.93 2x41A1 GLU 430 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 2x41A1 GLU 430 HG2 0.06 0.23 -0.06 -0.04 2.34 2.52 2x41A1 GLU 430 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 2x41A1 ASN 431 H 0.07 0.04 -0.07 -0.55 8.53 8.02 2x41A1 ASN 431 HA -0.05 0.22 0.79 -0.75 4.76 4.96 2x41A1 ASN 431 HB2 -0.03 0.08 0.17 -0.04 2.88 3.06 2x41A1 ASN 431 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 2x41A1 ASN 431 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 2x41A1 ASN 431 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 2x41A1 PHE 432 H 0.13 0.23 -0.44 -0.55 8.34 7.71 2x41A1 PHE 432 HA -0.10 0.14 0.38 -0.75 4.62 4.28 2x41A1 PHE 432 HB2 -0.26 0.03 0.08 -0.04 3.15 2.96 2x41A1 PHE 432 HB3 -0.34 0.01 -0.06 -0.04 3.06 2.63 2x41A1 PHE 432 HD2 -0.43 -0.03 -0.14 -0.04 7.28 6.64 2x41A1 PHE 432 HE2 -0.51 -0.02 -0.06 -0.04 7.38 6.75 2x41A1 PHE 432 HZ -1.61 -0.01 -0.08 -0.04 7.32 5.58 2x41A1 LEU 433 H -0.43 0.05 -0.40 -0.55 8.37 7.03 2x41A1 LEU 433 HA -0.32 0.14 0.80 -0.75 4.35 4.21 2x41A1 LEU 433 HB2 -0.35 -0.02 0.03 -0.04 1.64 1.25 2x41A1 LEU 433 HB3 -0.15 0.06 -0.12 -0.04 1.64 1.38 2x41A1 LEU 433 HG -0.22 -0.02 -0.03 -0.04 1.64 1.33 2x41A1 LEU 433 HD13 -1.22 0.03 -0.19 -0.04 0.93 -0.49 2x41A1 LEU 433 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 2x41A1 SER 434 H -0.09 0.11 0.15 -0.55 8.46 8.08 2x41A1 SER 434 HA -0.04 0.19 0.51 -0.75 4.49 4.40 2x41A1 SER 434 HB2 -0.02 0.17 0.13 -0.04 3.95 4.18 2x41A1 SER 434 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.99 2x41A1 GLU 435 H -0.03 0.21 0.18 -0.55 8.60 8.42 2x41A1 GLU 435 HA -0.02 0.13 0.40 -0.75 4.29 4.05 2x41A1 GLU 435 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 2x41A1 GLU 435 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2x41A1 GLU 435 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2x41A1 GLU 435 HG3 -0.01 0.02 0.08 -0.04 2.34 2.38 2x41A1 LYS 436 H -0.01 0.03 -0.20 -0.55 8.42 7.69 2x41A1 LYS 436 HA 0.01 0.20 0.58 -0.75 4.32 4.34 2x41A1 LYS 436 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.81 2x41A1 LYS 436 HB3 -0.01 0.07 -0.00 -0.04 1.79 1.81 2x41A1 LYS 436 HG2 -0.07 0.08 -0.02 -0.04 1.46 1.41 2x41A1 LYS 436 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 2x41A1 LYS 436 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2x41A1 LYS 436 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 2x41A1 LYS 436 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.91 2x41A1 LYS 436 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2x41A1 GLU 437 H -0.00 -0.02 -0.25 -0.55 8.60 7.78 2x41A1 GLU 437 HA 0.02 0.10 0.43 -0.75 4.29 4.08 2x41A1 GLU 437 HB2 -0.04 0.05 0.16 -0.04 2.09 2.23 2x41A1 GLU 437 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 2x41A1 GLU 437 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 2x41A1 GLU 437 HG3 -0.02 -0.07 0.09 -0.04 2.34 2.30 2x41A1 ILE 438 H 0.03 0.47 -0.31 -0.55 8.25 7.88 2x41A1 ILE 438 HA 0.15 0.02 0.40 -0.75 4.18 4.00 2x41A1 ILE 438 HB 0.03 0.12 -0.02 -0.04 1.89 1.97 2x41A1 ILE 438 HG12 0.14 -0.04 -0.07 -0.04 1.49 1.48 2x41A1 ILE 438 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.06 2x41A1 ILE 438 HG23 0.09 0.00 -0.17 -0.04 0.93 0.82 2x41A1 ILE 438 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 2x41A1 HIS 439 H 0.12 0.22 -0.34 -0.55 8.41 7.87 2x41A1 HIS 439 HA -0.05 0.08 0.45 -0.75 4.63 4.36 2x41A1 HIS 439 HB2 -0.02 0.04 0.15 -0.04 3.26 3.39 2x41A1 HIS 439 HB3 -0.02 0.15 0.16 -0.04 3.20 3.44 2x41A1 HIS 439 HD2 -0.03 -0.02 -0.17 -0.04 6.97 6.71 2x41A1 HIS 439 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.70 2x41A1 LYS 440 H 0.08 0.34 -0.33 -0.55 8.42 7.96 2x41A1 LYS 440 HA -0.02 0.05 0.41 -0.75 4.32 4.00 2x41A1 LYS 440 HB2 0.03 0.21 0.17 -0.04 1.87 2.24 2x41A1 LYS 440 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 2x41A1 LYS 440 HG2 0.06 0.25 0.14 -0.04 1.46 1.87 2x41A1 LYS 440 HG3 0.03 -0.09 0.04 -0.04 1.46 1.40 2x41A1 LYS 440 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 2x41A1 LYS 440 HD3 0.10 0.00 -0.03 -0.04 1.68 1.71 2x41A1 LYS 440 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 2x41A1 LYS 440 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2x41A1 LEU 441 H 0.04 0.27 -0.16 -0.55 8.37 7.98 2x41A1 LEU 441 HA 0.03 -0.04 0.35 -0.75 4.35 3.94 2x41A1 LEU 441 HB2 0.28 0.15 0.14 -0.04 1.64 2.16 2x41A1 LEU 441 HB3 0.36 -0.01 -0.04 -0.04 1.64 1.91 2x41A1 LEU 441 HG 0.14 -0.04 -0.01 -0.04 1.64 1.69 2x41A1 LEU 441 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.90 2x41A1 LEU 441 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.90 2x41A1 ALA 442 H -0.22 0.41 -0.34 -0.55 8.40 7.70 2x41A1 ALA 442 HA -1.56 0.02 0.26 -0.75 4.34 2.30 2x41A1 ALA 442 HB3 -0.59 0.02 -0.07 -0.04 1.41 0.73 2x41A1 LYS 443 H -0.29 0.31 -0.23 -0.55 8.42 7.65 2x41A1 LYS 443 HA -0.19 0.13 0.60 -0.75 4.32 4.10 2x41A1 LYS 443 HB2 -0.16 0.05 0.17 -0.04 1.87 1.88 2x41A1 LYS 443 HB3 -0.11 -0.06 0.01 -0.04 1.79 1.59 2x41A1 LYS 443 HG2 -0.16 0.01 0.03 -0.04 1.46 1.30 2x41A1 LYS 443 HG3 -0.41 0.04 0.00 -0.04 1.46 1.05 2x41A1 LYS 443 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 2x41A1 LYS 443 HD3 -0.18 -0.03 -0.04 -0.04 1.68 1.39 2x41A1 LYS 443 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.87 2x41A1 LYS 443 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 2x41A1 LYS 444 H -0.10 0.33 -0.09 -0.55 8.42 8.00 2x41A1 LYS 444 HA -0.04 0.03 0.42 -0.75 4.32 3.98 2x41A1 LYS 444 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.79 2x41A1 LYS 444 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 2x41A1 LYS 444 HG2 -0.01 0.02 -0.36 -0.04 1.46 1.07 2x41A1 LYS 444 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 2x41A1 LYS 444 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2x41A1 LYS 444 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2x41A1 LYS 444 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2x41A1 LYS 444 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.97 2x41A1 ASN 445 H -0.04 0.53 -0.10 -0.55 8.53 8.37 2x41A1 ASN 445 HA 0.04 0.08 0.71 -0.75 4.76 4.83 2x41A1 ASN 445 HB2 0.25 0.09 -0.04 -0.04 2.88 3.14 2x41A1 ASN 445 HB3 0.16 0.11 -0.02 -0.04 2.79 2.99 2x41A1 ASN 445 HD21 0.04 -0.18 -0.03 -0.04 7.03 6.82 2x41A1 ASN 445 HD22 0.11 0.32 0.09 -0.04 7.74 8.22 2x41A1 ASP 446 H 0.09 0.38 0.35 -0.55 8.40 8.67 2x41A1 ASP 446 HA 0.07 0.22 0.76 -0.75 4.63 4.92 2x41A1 ASP 446 HB2 0.06 -0.05 0.19 -0.04 2.71 2.87 2x41A1 ASP 446 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 2x41A1 VAL 447 H 0.16 0.41 0.28 -0.55 8.24 8.53 2x41A1 VAL 447 HA 0.21 0.29 0.94 -0.75 4.13 4.81 2x41A1 VAL 447 HB 0.03 0.06 0.01 -0.04 2.12 2.19 2x41A1 VAL 447 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 2x41A1 VAL 447 HG23 0.05 -0.05 -0.17 -0.04 0.95 0.74 2x41A1 ALA 448 H -0.20 0.60 0.35 -0.55 8.40 8.60 2x41A1 ALA 448 HA -0.14 0.16 1.04 -0.75 4.34 4.65 2x41A1 ALA 448 HB3 -1.09 -0.01 0.05 -0.04 1.41 0.31 2x41A1 VAL 449 H 0.04 0.59 0.24 -0.55 8.24 8.56 2x41A1 VAL 449 HA -0.02 0.29 0.99 -0.75 4.13 4.63 2x41A1 VAL 449 HB -0.03 -0.07 0.02 -0.04 2.12 2.00 2x41A1 VAL 449 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.65 2x41A1 VAL 449 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 2x41A1 ILE 450 H -0.03 0.96 0.42 -0.55 8.25 9.06 2x41A1 ILE 450 HA 0.06 0.07 0.83 -0.75 4.18 4.38 2x41A1 ILE 450 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 2x41A1 ILE 450 HG12 -0.11 -0.02 -0.19 -0.04 1.49 1.13 2x41A1 ILE 450 HG13 -0.10 0.07 -0.17 -0.04 1.21 0.97 2x41A1 ILE 450 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.55 2x41A1 ILE 450 HD13 -0.24 -0.00 -0.14 -0.04 0.88 0.45 2x41A1 VAL 451 H -0.03 0.47 0.15 -0.55 8.24 8.29 2x41A1 VAL 451 HA -0.05 0.22 0.94 -0.75 4.13 4.49 2x41A1 VAL 451 HB -0.05 -0.13 0.17 -0.04 2.12 2.06 2x41A1 VAL 451 HG13 -0.04 0.00 -0.37 -0.04 0.97 0.52 2x41A1 VAL 451 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 2x41A1 ILE 452 H -0.07 0.76 0.34 -0.55 8.25 8.72 2x41A1 ILE 452 HA -0.08 0.07 0.95 -0.75 4.18 4.36 2x41A1 ILE 452 HB -0.13 0.02 0.11 -0.04 1.89 1.85 2x41A1 ILE 452 HG12 -0.23 -0.00 -0.32 -0.04 1.49 0.90 2x41A1 ILE 452 HG13 -0.47 0.01 -0.11 -0.04 1.21 0.60 2x41A1 ILE 452 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.61 2x41A1 ILE 452 HD13 -0.22 0.01 -0.05 -0.04 0.88 0.58 2x41A1 SER 453 H -0.03 0.13 0.14 -0.55 8.46 8.15 2x41A1 SER 453 HA -0.01 0.37 1.02 -0.75 4.49 5.11 2x41A1 SER 453 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.89 2x41A1 SER 453 HB3 -0.01 0.13 0.02 -0.04 3.93 4.04 2x41A1 ARG 454 H 0.01 0.72 0.35 -0.55 8.46 8.98 2x41A1 ARG 454 HA -0.00 0.15 0.75 -0.75 4.34 4.49 2x41A1 ARG 454 HB2 0.03 -0.15 0.04 -0.04 1.90 1.78 2x41A1 ARG 454 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 2x41A1 ARG 454 HG2 -0.00 -0.08 -0.48 -0.04 1.67 1.07 2x41A1 ARG 454 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 2x41A1 ARG 454 HD2 0.02 -0.04 0.07 -0.04 3.22 3.23 2x41A1 ARG 454 HD3 0.00 0.07 0.22 -0.04 3.22 3.47 2x41A1 ILE 455 H -0.02 0.26 0.20 -0.55 8.25 8.14 2x41A1 ILE 455 HA -0.07 0.15 0.72 -0.75 4.18 4.23 2x41A1 ILE 455 HB -0.05 0.02 -0.06 -0.04 1.89 1.76 2x41A1 ILE 455 HG12 -0.14 0.04 0.13 -0.04 1.49 1.48 2x41A1 ILE 455 HG13 -0.16 0.03 0.14 -0.04 1.21 1.17 2x41A1 ILE 455 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 2x41A1 ILE 455 HD13 -0.08 0.01 0.03 -0.04 0.88 0.80 2x41A1 SER 456 H -0.20 0.25 0.22 -0.55 8.46 8.19 2x41A1 SER 456 HA -0.01 0.16 0.57 -0.75 4.49 4.45 2x41A1 SER 456 HB2 0.10 -0.00 0.20 -0.04 3.95 4.20 2x41A1 SER 456 HB3 0.04 0.02 -0.17 -0.04 3.93 3.78 2x41A1 GLY 457 H 0.15 0.29 0.26 -0.55 8.43 8.59 2x41A1 GLY 457 HA2 0.30 0.06 0.60 -0.51 4.01 4.45 2x41A1 GLY 457 HA3 0.13 0.03 0.36 -0.51 4.01 4.03 2x41A1 GLU 458 H 0.22 0.44 0.22 -0.55 8.60 8.93 2x41A1 GLU 458 HA 0.09 -0.07 0.41 -0.75 4.29 3.96 2x41A1 GLU 458 HB2 0.09 0.00 0.23 -0.04 2.09 2.37 2x41A1 GLU 458 HB3 0.09 0.00 0.17 -0.04 1.99 2.21 2x41A1 GLU 458 HG2 0.02 0.07 -0.06 -0.04 2.34 2.32 2x41A1 GLU 458 HG3 0.05 -0.03 0.08 -0.04 2.34 2.39 2x41A1 GLY 459 H -0.00 0.04 0.14 -0.55 8.43 8.06 2x41A1 GLY 459 HA2 -0.19 -0.01 0.35 -0.51 4.01 3.65 2x41A1 GLY 459 HA3 -0.37 0.20 0.45 -0.51 4.01 3.78 2x41A1 TYR 460 H 0.15 0.45 -0.28 -0.55 8.29 8.06 2x41A1 TYR 460 HA 0.03 0.14 0.93 -0.75 4.56 4.92 2x41A1 TYR 460 HB2 0.05 -0.03 -0.03 -0.04 3.06 3.01 2x41A1 TYR 460 HB3 0.04 0.07 0.03 -0.04 2.98 3.07 2x41A1 TYR 460 HD2 0.03 0.03 -0.13 -0.04 7.15 7.04 2x41A1 TYR 460 HE2 0.02 0.02 -0.07 -0.04 6.85 6.77 2x41A1 ASP 461 H 0.14 0.17 0.15 -0.55 8.40 8.31 2x41A1 ASP 461 HA 0.20 0.00 1.03 -0.75 4.63 5.10 2x41A1 ASP 461 HB2 0.14 0.06 0.14 -0.04 2.71 3.01 2x41A1 ASP 461 HB3 0.38 0.23 0.07 -0.04 2.70 3.33 2x41A1 ARG 462 H 0.14 0.65 0.25 -0.55 8.46 8.95 2x41A1 ARG 462 HA 0.08 0.11 0.63 -0.75 4.34 4.41 2x41A1 ARG 462 HB2 0.06 -0.03 0.07 -0.04 1.90 1.95 2x41A1 ARG 462 HB3 0.06 -0.06 0.10 -0.04 1.80 1.86 2x41A1 ARG 462 HG2 0.08 0.02 -0.01 -0.04 1.67 1.72 2x41A1 ARG 462 HG3 0.10 0.04 -0.06 -0.04 1.67 1.71 2x41A1 ARG 462 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.13 2x41A1 ARG 462 HD3 0.07 -0.03 -0.14 -0.04 3.22 3.08 2x41A1 LYS 463 H 0.05 0.15 0.21 -0.55 8.42 8.28 2x41A1 LYS 463 HA 0.00 0.27 0.87 -0.75 4.32 4.71 2x41A1 LYS 463 HB2 0.05 -0.07 0.03 -0.04 1.87 1.84 2x41A1 LYS 463 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 2x41A1 LYS 463 HG2 0.06 0.01 -0.19 -0.04 1.46 1.30 2x41A1 LYS 463 HG3 0.05 0.01 -0.05 -0.04 1.46 1.42 2x41A1 LYS 463 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2x41A1 LYS 463 HD3 0.07 0.16 -0.19 -0.04 1.68 1.68 2x41A1 LYS 463 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 2x41A1 LYS 463 HE3 0.08 0.09 -0.09 -0.04 2.99 3.03 2x41A1 PRO 464 HA -0.08 0.04 0.55 -0.51 4.44 4.44 2x41A1 PRO 464 HB2 -0.04 0.01 0.25 -0.04 2.28 2.47 2x41A1 PRO 464 HB3 -0.83 -0.01 0.10 -0.04 2.02 1.24 2x41A1 PRO 464 HG2 -0.16 0.07 0.07 -0.04 2.03 1.98 2x41A1 PRO 464 HG3 -0.69 0.08 0.05 -0.04 2.03 1.42 2x41A1 PRO 464 HD2 -0.03 0.12 0.04 -0.04 3.68 3.76 2x41A1 PRO 464 HD3 -0.08 0.20 0.21 -0.04 3.65 3.93 2x41A1 VAL 465 H 0.18 0.41 -0.04 -0.55 8.24 8.24 2x41A1 VAL 465 HA 0.19 0.20 0.86 -0.75 4.13 4.63 2x41A1 VAL 465 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 2x41A1 VAL 465 HG13 0.06 0.00 -0.28 -0.04 0.97 0.71 2x41A1 VAL 465 HG23 0.08 0.05 -0.21 -0.04 0.95 0.83 2x41A1 LYS 466 H 0.10 0.15 0.12 -0.55 8.42 8.24 2x41A1 LYS 466 HA 0.19 0.10 0.28 -0.75 4.32 4.14 2x41A1 LYS 466 HB2 0.06 0.00 0.13 -0.04 1.87 2.02 2x41A1 LYS 466 HB3 0.06 -0.11 0.04 -0.04 1.79 1.74 2x41A1 LYS 466 HG2 0.07 0.23 0.03 -0.04 1.46 1.75 2x41A1 LYS 466 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2x41A1 LYS 466 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 2x41A1 LYS 466 HD3 0.03 -0.13 0.07 -0.04 1.68 1.60 2x41A1 LYS 466 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2x41A1 LYS 466 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 2x41A1 GLY 467 H 0.09 0.50 -0.10 -0.55 8.43 8.38 2x41A1 GLY 467 HA2 0.04 -0.12 0.40 -0.51 4.01 3.82 2x41A1 GLY 467 HA3 0.05 0.13 0.68 -0.51 4.01 4.36 2x41A1 ASP 468 H 0.11 0.22 -0.39 -0.55 8.40 7.79 2x41A1 ASP 468 HA 0.04 0.22 0.87 -0.75 4.63 5.01 2x41A1 ASP 468 HB2 0.07 0.01 -0.05 -0.04 2.71 2.69 2x41A1 ASP 468 HB3 0.10 -0.08 0.37 -0.04 2.70 3.05 2x41A1 PHE 469 H 0.17 0.27 0.31 -0.55 8.34 8.54 2x41A1 PHE 469 HA -0.09 0.20 0.53 -0.75 4.62 4.50 2x41A1 PHE 469 HB2 -0.15 0.07 0.05 -0.04 3.15 3.08 2x41A1 PHE 469 HB3 -0.24 -0.10 0.14 -0.04 3.06 2.82 2x41A1 PHE 469 HD2 -1.00 0.11 -0.17 -0.04 7.28 6.18 2x41A1 PHE 469 HE2 -0.25 -0.02 -0.20 -0.04 7.38 6.87 2x41A1 PHE 469 HZ -0.06 0.11 -0.35 -0.04 7.32 6.99 2x41A1 TYR 470 H 0.23 0.41 -0.10 -0.55 8.29 8.29 2x41A1 TYR 470 HA -0.02 0.10 0.82 -0.75 4.56 4.71 2x41A1 TYR 470 HB2 0.11 -0.06 -0.41 -0.04 3.06 2.66 2x41A1 TYR 470 HB3 0.09 0.07 -0.03 -0.04 2.98 3.07 2x41A1 TYR 470 HD2 0.18 -0.02 -0.26 -0.04 7.15 7.01 2x41A1 TYR 470 HE2 0.21 0.08 -0.05 -0.04 6.85 7.05 2x41A1 LEU 471 H 0.17 0.13 0.09 -0.55 8.37 8.21 2x41A1 LEU 471 HA -0.01 0.12 0.49 -0.75 4.35 4.20 2x41A1 LEU 471 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 2x41A1 LEU 471 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.51 2x41A1 LEU 471 HG -0.26 -0.04 -0.02 -0.04 1.64 1.29 2x41A1 LEU 471 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.76 2x41A1 LEU 471 HD23 -0.73 0.00 -0.14 -0.04 0.89 -0.02 2x41A1 SER 472 H -0.00 0.18 0.22 -0.55 8.46 8.31 2x41A1 SER 472 HA 0.04 0.15 0.66 -0.75 4.49 4.59 2x41A1 SER 472 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 2x41A1 SER 472 HB3 0.03 0.17 0.14 -0.04 3.93 4.23 2x41A1 ASP 473 H 0.02 0.24 0.15 -0.55 8.40 8.26 2x41A1 ASP 473 HA 0.01 0.12 0.36 -0.75 4.63 4.38 2x41A1 ASP 473 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 2x41A1 ASP 473 HB3 0.01 0.06 0.00 -0.04 2.70 2.74 2x41A1 ASP 474 H 0.01 0.12 -0.15 -0.55 8.40 7.84 2x41A1 ASP 474 HA -0.00 0.15 0.44 -0.75 4.63 4.46 2x41A1 ASP 474 HB2 0.02 -0.19 0.08 -0.04 2.71 2.58 2x41A1 ASP 474 HB3 0.03 0.13 0.12 -0.04 2.70 2.94 2x41A1 GLU 475 H -0.02 0.11 -0.32 -0.55 8.60 7.83 2x41A1 GLU 475 HA -0.07 0.08 0.49 -0.75 4.29 4.03 2x41A1 GLU 475 HB2 -0.08 0.07 0.16 -0.04 2.09 2.20 2x41A1 GLU 475 HB3 -0.18 0.06 -0.01 -0.04 1.99 1.83 2x41A1 GLU 475 HG2 -0.06 0.05 0.09 -0.04 2.34 2.37 2x41A1 GLU 475 HG3 -0.03 -0.09 0.08 -0.04 2.34 2.26 2x41A1 THR 476 H -0.05 0.46 -0.15 -0.55 8.28 8.00 2x41A1 THR 476 HA -0.10 0.06 0.42 -0.75 4.39 4.01 2x41A1 THR 476 HB -0.00 0.07 0.11 -0.04 4.32 4.46 2x41A1 THR 476 HG23 0.03 0.01 -0.15 -0.04 1.22 1.08 2x41A1 ASP 477 H -0.03 0.59 -0.11 -0.55 8.40 8.30 2x41A1 ASP 477 HA -0.03 0.05 0.39 -0.75 4.63 4.29 2x41A1 ASP 477 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 2x41A1 ASP 477 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 2x41A1 LEU 478 H -0.07 0.40 -0.31 -0.55 8.37 7.84 2x41A1 LEU 478 HA -0.13 0.02 0.41 -0.75 4.35 3.90 2x41A1 LEU 478 HB2 -0.07 0.03 0.05 -0.04 1.64 1.60 2x41A1 LEU 478 HB3 -0.11 0.10 0.15 -0.04 1.64 1.74 2x41A1 LEU 478 HG -0.24 0.01 -0.25 -0.04 1.64 1.11 2x41A1 LEU 478 HD13 -0.18 0.01 0.06 -0.04 0.93 0.78 2x41A1 LEU 478 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 2x41A1 ILE 479 H -0.14 0.47 -0.17 -0.55 8.25 7.86 2x41A1 ILE 479 HA -0.18 0.01 0.35 -0.75 4.18 3.61 2x41A1 ILE 479 HB -0.12 0.07 0.13 -0.04 1.89 1.93 2x41A1 ILE 479 HG12 -0.26 -0.04 -0.06 -0.04 1.49 1.09 2x41A1 ILE 479 HG13 -0.25 0.12 0.06 -0.04 1.21 1.10 2x41A1 ILE 479 HG23 0.00 0.00 -0.17 -0.04 0.93 0.73 2x41A1 ILE 479 HD13 -0.68 -0.03 -0.11 -0.04 0.88 0.03 2x41A1 LYS 480 H -0.06 0.64 -0.09 -0.55 8.42 8.37 2x41A1 LYS 480 HA -0.02 0.06 0.38 -0.75 4.32 3.99 2x41A1 LYS 480 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 2x41A1 LYS 480 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2x41A1 LYS 480 HG2 0.03 0.01 0.03 -0.04 1.46 1.48 2x41A1 LYS 480 HG3 0.02 0.08 0.05 -0.04 1.46 1.56 2x41A1 LYS 480 HD2 0.01 -0.06 -0.14 -0.04 1.69 1.46 2x41A1 LYS 480 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2x41A1 LYS 480 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 2x41A1 LYS 480 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 2x41A1 THR 481 H -0.07 0.56 -0.18 -0.55 8.28 8.04 2x41A1 THR 481 HA -0.03 0.03 0.41 -0.75 4.39 4.05 2x41A1 THR 481 HB -0.10 0.04 0.12 -0.04 4.32 4.33 2x41A1 THR 481 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2x41A1 VAL 482 H -0.17 0.67 -0.03 -0.55 8.24 8.15 2x41A1 VAL 482 HA -0.07 -0.02 0.37 -0.75 4.13 3.65 2x41A1 VAL 482 HB -0.33 0.08 0.12 -0.04 2.12 1.96 2x41A1 VAL 482 HG13 -0.52 -0.01 -0.18 -0.04 0.97 0.23 2x41A1 VAL 482 HG23 -0.79 0.00 0.02 -0.04 0.95 0.14 2x41A1 SER 483 H -0.14 0.66 -0.16 -0.55 8.46 8.27 2x41A1 SER 483 HA -0.31 -0.01 0.42 -0.75 4.49 3.84 2x41A1 SER 483 HB2 -0.16 -0.07 0.06 -0.04 3.95 3.74 2x41A1 SER 483 HB3 -0.11 0.07 0.17 -0.04 3.93 4.01 2x41A1 ARG 484 H -0.06 0.48 -0.14 -0.55 8.46 8.20 2x41A1 ARG 484 HA 0.02 0.05 0.41 -0.75 4.34 4.06 2x41A1 ARG 484 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 2x41A1 ARG 484 HB3 0.00 0.03 0.19 -0.04 1.80 1.98 2x41A1 ARG 484 HG2 0.04 0.00 -0.24 -0.04 1.67 1.43 2x41A1 ARG 484 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 2x41A1 ARG 484 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2x41A1 ARG 484 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2x41A1 GLU 485 H 0.04 0.57 -0.10 -0.55 8.60 8.57 2x41A1 GLU 485 HA 0.05 0.01 0.39 -0.75 4.29 3.98 2x41A1 GLU 485 HB2 0.12 0.07 0.07 -0.04 2.09 2.30 2x41A1 GLU 485 HB3 -0.03 -0.03 -0.05 -0.04 1.99 1.85 2x41A1 GLU 485 HG2 0.04 0.16 0.07 -0.04 2.34 2.57 2x41A1 GLU 485 HG3 0.06 -0.13 -0.14 -0.04 2.34 2.10 2x41A1 PHE 486 H 0.27 0.55 -0.13 -0.55 8.34 8.47 2x41A1 PHE 486 HA 0.01 0.09 0.47 -0.75 4.62 4.44 2x41A1 PHE 486 HB2 -0.06 0.13 0.08 -0.04 3.15 3.26 2x41A1 PHE 486 HB3 0.05 0.08 -0.24 -0.04 3.06 2.90 2x41A1 PHE 486 HD2 0.00 0.12 -0.09 -0.04 7.28 7.27 2x41A1 PHE 486 HE2 0.11 -0.04 -0.34 -0.04 7.38 7.07 2x41A1 PHE 486 HZ 0.18 -0.08 -0.29 -0.04 7.32 7.08 2x41A1 HIS 487 H 0.12 0.61 0.02 -0.55 8.41 8.61 2x41A1 HIS 487 HA 0.07 0.12 0.54 -0.75 4.63 4.61 2x41A1 HIS 487 HB2 0.06 0.10 0.18 -0.04 3.26 3.56 2x41A1 HIS 487 HB3 0.04 -0.09 0.04 -0.04 3.20 3.15 2x41A1 HIS 487 HD2 0.09 0.34 0.09 -0.04 6.97 7.44 2x41A1 HIS 487 HE1 0.04 0.07 -0.11 -0.04 7.75 7.71 2x41A1 GLU 488 H 0.11 0.39 -0.44 -0.55 8.60 8.11 2x41A1 GLU 488 HA 0.06 -0.04 0.44 -0.75 4.29 3.99 2x41A1 GLU 488 HB2 0.06 0.13 0.20 -0.04 2.09 2.43 2x41A1 GLU 488 HB3 0.01 0.38 0.20 -0.04 1.99 2.53 2x41A1 GLU 488 HG2 0.08 -0.09 0.01 -0.04 2.34 2.29 2x41A1 GLU 488 HG3 0.03 0.01 -0.10 -0.04 2.34 2.24 2x41A1 GLN 489 H -0.00 0.33 -0.27 -0.55 8.47 7.98 2x41A1 GLN 489 HA -0.03 0.02 0.56 -0.75 4.36 4.16 2x41A1 GLN 489 HB2 -0.12 0.09 0.13 -0.04 2.15 2.20 2x41A1 GLN 489 HB3 -0.09 0.00 0.15 -0.04 2.02 2.04 2x41A1 GLN 489 HG2 -0.19 0.08 -0.00 -0.04 2.40 2.25 2x41A1 GLN 489 HG3 -0.28 0.06 -0.30 -0.04 2.39 1.83 2x41A1 GLN 489 HE21 -0.05 -0.08 -0.06 -0.04 6.97 6.74 2x41A1 GLN 489 HE22 -0.11 -0.02 -0.10 -0.04 7.69 7.42 2x41A1 GLY 490 H 0.05 0.38 -0.64 -0.55 8.43 7.68 2x41A1 GLY 490 HA2 0.03 0.02 0.33 -0.51 4.01 3.87 2x41A1 GLY 490 HA3 0.02 -0.02 0.54 -0.51 4.01 4.04 2x41A1 LYS 491 H 0.13 0.57 0.05 -0.55 8.42 8.62 2x41A1 LYS 491 HA 0.10 0.16 0.91 -0.75 4.32 4.74 2x41A1 LYS 491 HB2 0.26 -0.11 -0.00 -0.04 1.87 1.98 2x41A1 LYS 491 HB3 0.25 0.22 0.18 -0.04 1.79 2.40 2x41A1 LYS 491 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.41 2x41A1 LYS 491 HG3 0.03 0.00 -0.43 -0.04 1.46 1.02 2x41A1 LYS 491 HD2 -0.15 -0.07 0.06 -0.04 1.69 1.48 2x41A1 LYS 491 HD3 0.05 0.04 0.09 -0.04 1.68 1.82 2x41A1 LYS 491 HE2 -0.01 -0.15 0.07 -0.04 2.99 2.85 2x41A1 LYS 491 HE3 -0.06 -0.05 0.07 -0.04 2.99 2.91 2x41A1 LYS 492 H 0.13 0.21 0.23 -0.55 8.42 8.44 2x41A1 LYS 492 HA 0.18 0.13 0.63 -0.75 4.32 4.51 2x41A1 LYS 492 HB2 0.06 -0.00 0.12 -0.04 1.87 2.01 2x41A1 LYS 492 HB3 0.07 -0.08 0.02 -0.04 1.79 1.75 2x41A1 LYS 492 HG2 0.05 0.00 0.02 -0.04 1.46 1.50 2x41A1 LYS 492 HG3 0.03 0.16 0.06 -0.04 1.46 1.67 2x41A1 LYS 492 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 2x41A1 LYS 492 HD3 0.05 -0.02 -0.12 -0.04 1.68 1.54 2x41A1 LYS 492 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2x41A1 LYS 492 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 2x41A1 VAL 493 H 0.14 0.16 0.25 -0.55 8.24 8.24 2x41A1 VAL 493 HA -0.10 0.25 1.12 -0.75 4.13 4.64 2x41A1 VAL 493 HB -0.18 0.07 -0.06 -0.04 2.12 1.91 2x41A1 VAL 493 HG13 -0.02 -0.03 0.19 -0.04 0.97 1.07 2x41A1 VAL 493 HG23 -0.15 -0.03 -0.22 -0.04 0.95 0.50 2x41A1 ILE 494 H -0.05 0.74 0.34 -0.55 8.25 8.73 2x41A1 ILE 494 HA 0.04 0.19 1.11 -0.75 4.18 4.77 2x41A1 ILE 494 HB 0.00 0.02 0.13 -0.04 1.89 2.00 2x41A1 ILE 494 HG12 0.03 -0.04 -0.17 -0.04 1.49 1.27 2x41A1 ILE 494 HG13 0.02 -0.12 -0.53 -0.04 1.21 0.55 2x41A1 ILE 494 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.59 2x41A1 ILE 494 HD13 0.02 0.06 -0.14 -0.04 0.88 0.78 2x41A1 VAL 495 H 0.08 0.74 0.37 -0.55 8.24 8.88 2x41A1 VAL 495 HA -0.02 0.20 1.13 -0.75 4.13 4.68 2x41A1 VAL 495 HB 0.25 0.02 0.15 -0.04 2.12 2.50 2x41A1 VAL 495 HG13 -0.16 -0.02 -0.23 -0.04 0.97 0.52 2x41A1 VAL 495 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.72 2x41A1 LEU 496 H -0.03 0.85 0.36 -0.55 8.37 9.00 2x41A1 LEU 496 HA -0.02 0.26 1.05 -0.75 4.35 4.89 2x41A1 LEU 496 HB2 -0.03 -0.10 0.11 -0.04 1.64 1.57 2x41A1 LEU 496 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.58 2x41A1 LEU 496 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 2x41A1 LEU 496 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2x41A1 LEU 496 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 2x41A1 LEU 497 H -0.05 0.78 0.35 -0.55 8.37 8.91 2x41A1 LEU 497 HA -0.03 0.16 0.86 -0.75 4.35 4.58 2x41A1 LEU 497 HB2 -0.12 -0.04 0.26 -0.04 1.64 1.70 2x41A1 LEU 497 HB3 -0.04 0.00 0.04 -0.04 1.64 1.60 2x41A1 LEU 497 HG 0.12 0.02 -0.18 -0.04 1.64 1.56 2x41A1 LEU 497 HD13 0.17 0.00 -0.10 -0.04 0.93 0.95 2x41A1 LEU 497 HD23 0.12 0.01 -0.13 -0.04 0.89 0.85 2x41A1 ASN 498 H -0.02 0.69 0.28 -0.55 8.53 8.93 2x41A1 ASN 498 HA 0.02 0.32 0.69 -0.75 4.76 5.04 2x41A1 ASN 498 HB2 -0.01 -0.07 -0.01 -0.04 2.88 2.75 2x41A1 ASN 498 HB3 -0.01 -0.04 0.16 -0.04 2.79 2.86 2x41A1 ASN 498 HD21 0.04 0.24 0.17 -0.04 7.03 7.43 2x41A1 ASN 498 HD22 0.06 0.65 0.17 -0.04 7.74 8.58 2x41A1 ILE 499 H 0.06 0.25 -0.04 -0.55 8.25 7.97 2x41A1 ILE 499 HA 0.07 0.25 0.88 -0.75 4.18 4.63 2x41A1 ILE 499 HB 0.10 -0.02 -0.00 -0.04 1.89 1.92 2x41A1 ILE 499 HG12 -0.05 -0.02 -0.18 -0.04 1.49 1.21 2x41A1 ILE 499 HG13 0.12 -0.02 -0.36 -0.04 1.21 0.91 2x41A1 ILE 499 HG23 0.02 -0.02 -0.36 -0.04 0.93 0.54 2x41A1 ILE 499 HD13 0.08 0.10 -0.14 -0.04 0.88 0.89 2x41A1 GLY 500 H 0.15 0.14 0.01 -0.55 8.43 8.18 2x41A1 GLY 500 HA2 0.35 0.18 0.76 -0.51 4.01 4.80 2x41A1 GLY 500 HA3 0.17 -0.03 0.20 -0.51 4.01 3.83 2x41A1 SER 501 H 0.27 0.22 -0.05 -0.55 8.46 8.36 2x41A1 SER 501 HA 0.32 0.10 0.30 -0.75 4.49 4.45 2x41A1 SER 501 HB2 0.03 0.09 0.09 -0.04 3.95 4.11 2x41A1 SER 501 HB3 0.07 0.05 -0.10 -0.04 3.93 3.91 2x41A1 PRO 502 HA -0.93 0.01 0.22 -0.51 4.44 3.23 2x41A1 PRO 502 HB2 -0.19 -0.04 -0.00 -0.04 2.28 2.00 2x41A1 PRO 502 HB3 -1.41 0.01 0.08 -0.04 2.02 0.66 2x41A1 PRO 502 HG2 -0.11 0.05 0.05 -0.04 2.03 1.98 2x41A1 PRO 502 HG3 -0.27 0.05 -0.08 -0.04 2.03 1.69 2x41A1 PRO 502 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 2x41A1 PRO 502 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 2x41A1 VAL 503 H -0.22 0.15 0.15 -0.55 8.24 7.77 2x41A1 VAL 503 HA -0.78 0.17 0.74 -0.75 4.13 3.51 2x41A1 VAL 503 HB -0.20 0.07 0.08 -0.04 2.12 2.03 2x41A1 VAL 503 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.73 2x41A1 VAL 503 HG23 0.14 -0.02 -0.18 -0.04 0.95 0.86 2x41A1 GLU 504 H -1.03 0.70 0.28 -0.55 8.60 8.00 2x41A1 GLU 504 HA -0.21 0.10 0.50 -0.75 4.29 3.93 2x41A1 GLU 504 HB2 -0.61 0.04 0.10 -0.04 2.09 1.57 2x41A1 GLU 504 HB3 0.06 -0.12 0.15 -0.04 1.99 2.04 2x41A1 GLU 504 HG2 0.16 0.22 0.15 -0.04 2.34 2.82 2x41A1 GLU 504 HG3 0.49 -0.02 0.05 -0.04 2.34 2.82 2x41A1 VAL 505 H -0.07 0.04 0.27 -0.55 8.24 7.93 2x41A1 VAL 505 HA -0.54 0.21 0.91 -0.75 4.13 3.95 2x41A1 VAL 505 HB -0.59 -0.00 -0.02 -0.04 2.12 1.47 2x41A1 VAL 505 HG13 0.24 0.08 -0.24 -0.04 0.97 1.00 2x41A1 VAL 505 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 2x41A1 VAL 506 H -0.16 0.07 0.23 -0.55 8.24 7.83 2x41A1 VAL 506 HA -0.28 0.13 0.33 -0.75 4.13 3.56 2x41A1 VAL 506 HB -0.04 0.03 0.19 -0.04 2.12 2.26 2x41A1 VAL 506 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.78 2x41A1 VAL 506 HG23 -0.14 0.01 0.12 -0.04 0.95 0.89 2x41A1 SER 507 H -0.05 0.01 -0.34 -0.55 8.46 7.54 2x41A1 SER 507 HA 0.02 0.14 0.30 -0.75 4.49 4.20 2x41A1 SER 507 HB2 0.13 0.04 0.03 -0.04 3.95 4.11 2x41A1 SER 507 HB3 0.14 -0.03 0.03 -0.04 3.93 4.03 2x41A1 TRP 508 H -0.47 0.24 -0.29 -0.55 7.97 6.91 2x41A1 TRP 508 HA 0.01 0.27 0.91 -0.75 4.62 5.05 2x41A1 TRP 508 HB2 -0.01 0.01 -0.01 -0.04 3.23 3.19 2x41A1 TRP 508 HB3 0.00 -0.04 -0.17 -0.04 3.23 2.99 2x41A1 TRP 508 HD1 0.02 -0.13 -0.15 -0.04 7.22 6.92 2x41A1 TRP 508 HE1 -0.02 0.48 0.12 -0.04 10.20 10.74 2x41A1 TRP 508 HE3 -0.01 -0.02 -0.37 -0.04 7.59 7.16 2x41A1 TRP 508 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.38 2x41A1 TRP 508 HZ3 -0.01 0.03 -0.11 -0.04 7.13 7.00 2x41A1 TRP 508 HH2 -0.01 -0.00 -0.11 -0.04 7.19 7.02 2x41A1 ARG 509 H -0.65 0.41 0.05 -0.55 8.46 7.72 2x41A1 ARG 509 HA -0.36 0.03 0.25 -0.75 4.34 3.51 2x41A1 ARG 509 HB2 -0.29 0.03 -0.03 -0.04 1.90 1.56 2x41A1 ARG 509 HB3 -0.88 -0.01 0.03 -0.04 1.80 0.91 2x41A1 ARG 509 HG2 -0.37 0.03 0.03 -0.04 1.67 1.31 2x41A1 ARG 509 HG3 -0.21 0.06 -0.14 -0.04 1.67 1.33 2x41A1 ARG 509 HD2 -0.24 0.05 -0.12 -0.04 3.22 2.87 2x41A1 ARG 509 HD3 -0.46 -0.12 -0.24 -0.04 3.22 2.36 2x41A1 ASP 510 H -0.09 0.13 -0.29 -0.55 8.40 7.60 2x41A1 ASP 510 HA -0.00 0.16 0.42 -0.75 4.63 4.46 2x41A1 ASP 510 HB2 -0.01 -0.00 -0.03 -0.04 2.71 2.62 2x41A1 ASP 510 HB3 0.01 0.03 0.09 -0.04 2.70 2.78 2x41A1 LEU 511 H 0.10 0.33 -0.65 -0.55 8.37 7.60 2x41A1 LEU 511 HA 0.12 0.14 0.67 -0.75 4.35 4.52 2x41A1 LEU 511 HB2 0.16 0.13 0.02 -0.04 1.64 1.92 2x41A1 LEU 511 HB3 0.06 -0.05 0.03 -0.04 1.64 1.63 2x41A1 LEU 511 HG 0.10 -0.06 -0.09 -0.04 1.64 1.55 2x41A1 LEU 511 HD13 0.11 -0.03 -0.01 -0.04 0.93 0.96 2x41A1 LEU 511 HD23 0.06 0.02 -0.08 -0.04 0.89 0.84 2x41A1 VAL 512 H 0.13 0.32 -0.13 -0.55 8.24 8.02 2x41A1 VAL 512 HA 0.12 0.19 0.98 -0.75 4.13 4.66 2x41A1 VAL 512 HB 0.11 0.07 0.07 -0.04 2.12 2.32 2x41A1 VAL 512 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.85 2x41A1 VAL 512 HG23 0.22 -0.00 -0.17 -0.04 0.95 0.95 2x41A1 ASP 513 H 0.12 0.52 0.37 -0.55 8.40 8.86 2x41A1 ASP 513 HA 0.08 0.20 0.79 -0.75 4.63 4.94 2x41A1 ASP 513 HB2 0.08 -0.02 0.06 -0.04 2.71 2.79 2x41A1 ASP 513 HB3 0.05 0.14 0.03 -0.04 2.70 2.88 2x41A1 GLY 514 H 0.07 0.36 0.32 -0.55 8.43 8.64 2x41A1 GLY 514 HA2 0.05 0.34 0.82 -0.51 4.01 4.71 2x41A1 GLY 514 HA3 0.05 0.00 0.27 -0.51 4.01 3.82 2x41A1 ILE 515 H 0.02 0.66 0.29 -0.55 8.25 8.67 2x41A1 ILE 515 HA 0.07 0.29 0.91 -0.75 4.18 4.70 2x41A1 ILE 515 HB -0.02 -0.09 0.07 -0.04 1.89 1.81 2x41A1 ILE 515 HG12 0.28 0.02 -0.03 -0.04 1.49 1.73 2x41A1 ILE 515 HG13 0.09 -0.04 -0.66 -0.04 1.21 0.57 2x41A1 ILE 515 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.76 2x41A1 ILE 515 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.63 2x41A1 LEU 516 H 0.00 0.63 0.30 -0.55 8.37 8.75 2x41A1 LEU 516 HA -0.08 0.20 1.01 -0.75 4.35 4.72 2x41A1 LEU 516 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2x41A1 LEU 516 HB3 -0.04 0.04 -0.12 -0.04 1.64 1.47 2x41A1 LEU 516 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 2x41A1 LEU 516 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 2x41A1 LEU 516 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 2x41A1 LEU 517 H -0.20 0.90 0.33 -0.55 8.37 8.86 2x41A1 LEU 517 HA -0.28 -0.02 0.92 -0.75 4.35 4.21 2x41A1 LEU 517 HB2 -0.44 -0.05 0.10 -0.04 1.64 1.21 2x41A1 LEU 517 HB3 -0.42 0.10 0.31 -0.04 1.64 1.59 2x41A1 LEU 517 HG -1.81 0.05 -0.09 -0.04 1.64 -0.26 2x41A1 LEU 517 HD13 -0.88 -0.01 0.02 -0.04 0.93 0.02 2x41A1 LEU 517 HD23 -0.95 0.00 -0.07 -0.04 0.89 -0.17 2x41A1 VAL 518 H -0.16 0.36 0.23 -0.55 8.24 8.12 2x41A1 VAL 518 HA -0.02 0.12 0.47 -0.75 4.13 3.94 2x41A1 VAL 518 HB -0.03 0.00 -0.16 -0.04 2.12 1.90 2x41A1 VAL 518 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2x41A1 VAL 518 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 2x41A1 TRP 519 H -0.26 0.06 -0.01 -0.55 7.97 7.21 2x41A1 TRP 519 HA 0.06 0.16 0.38 -0.75 4.62 4.47 2x41A1 TRP 519 HB2 0.04 0.19 -0.15 -0.04 3.23 3.27 2x41A1 TRP 519 HB3 0.06 -0.23 0.20 -0.04 3.23 3.22 2x41A1 TRP 519 HD1 0.04 0.14 -0.24 -0.04 7.22 7.12 2x41A1 TRP 519 HE1 0.07 0.14 -0.04 -0.04 10.20 10.33 2x41A1 TRP 519 HE3 0.10 0.20 -0.18 -0.04 7.59 7.67 2x41A1 TRP 519 HZ2 0.18 0.00 -0.08 -0.04 7.44 7.50 2x41A1 TRP 519 HZ3 0.13 -0.14 -0.50 -0.04 7.13 6.58 2x41A1 TRP 519 HH2 0.30 -0.07 -0.18 -0.04 7.19 7.20 2x41A1 GLN 520 H 0.35 0.11 0.12 -0.55 8.47 8.51 2x41A1 GLN 520 HA 0.10 0.24 0.75 -0.75 4.36 4.69 2x41A1 GLN 520 HB2 0.09 -0.13 0.04 -0.04 2.15 2.11 2x41A1 GLN 520 HB3 0.03 -0.03 -0.66 -0.04 2.02 1.32 2x41A1 GLN 520 HG2 0.03 0.12 -0.29 -0.04 2.40 2.22 2x41A1 GLN 520 HG3 0.14 0.07 -0.84 -0.04 2.39 1.71 2x41A1 GLN 520 HE21 -0.07 -0.20 -0.14 -0.04 6.97 6.52 2x41A1 GLN 520 HE22 0.02 0.34 -0.13 -0.04 7.69 7.88 2x41A1 ALA 521 H 0.07 0.17 0.07 -0.55 8.40 8.17 2x41A1 ALA 521 HA 0.08 0.10 0.55 -0.75 4.34 4.33 2x41A1 ALA 521 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2x41A1 GLY 522 H 0.04 0.46 -0.12 -0.55 8.43 8.27 2x41A1 GLY 522 HA2 0.01 0.10 0.16 -0.51 4.01 3.77 2x41A1 GLY 522 HA3 0.00 0.20 0.06 -0.51 4.01 3.76 2x41A1 GLN 523 H -0.08 0.59 0.29 -0.55 8.47 8.72 2x41A1 GLN 523 HA -0.03 0.01 0.39 -0.75 4.36 3.97 2x41A1 GLN 523 HB2 -0.38 0.05 0.16 -0.04 2.15 1.95 2x41A1 GLN 523 HB3 -0.22 0.01 0.29 -0.04 2.02 2.06 2x41A1 GLN 523 HG2 -0.17 0.23 0.23 -0.04 2.40 2.65 2x41A1 GLN 523 HG3 -0.09 -0.03 -0.06 -0.04 2.39 2.17 2x41A1 GLN 523 HE21 -0.17 -0.01 -0.01 -0.04 6.97 6.74 2x41A1 GLN 523 HE22 -0.09 0.01 0.00 -0.04 7.69 7.57 2x41A1 GLU 524 H 0.02 0.31 -0.22 -0.55 8.60 8.15 2x41A1 GLU 524 HA 0.15 0.08 0.56 -0.75 4.29 4.33 2x41A1 GLU 524 HB2 0.08 0.16 -0.06 -0.04 2.09 2.22 2x41A1 GLU 524 HB3 0.21 -0.07 0.09 -0.04 1.99 2.18 2x41A1 GLU 524 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2x41A1 GLU 524 HG3 0.13 0.13 -0.03 -0.04 2.34 2.53 2x41A1 THR 525 H 0.04 0.48 -0.52 -0.55 8.28 7.73 2x41A1 THR 525 HA 0.02 0.05 0.15 -0.75 4.39 3.86 2x41A1 THR 525 HB 0.03 0.13 -0.02 -0.04 4.32 4.42 2x41A1 THR 525 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2x41A1 GLY 526 H 0.04 0.55 -0.18 -0.55 8.43 8.29 2x41A1 GLY 526 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 2x41A1 GLY 526 HA3 0.01 0.21 0.02 -0.51 4.01 3.73 2x41A1 ARG 527 H 0.07 0.30 -0.26 -0.55 8.46 8.02 2x41A1 ARG 527 HA 0.07 0.06 0.44 -0.75 4.34 4.15 2x41A1 ARG 527 HB2 0.20 0.14 0.11 -0.04 1.90 2.31 2x41A1 ARG 527 HB3 0.21 0.01 -0.01 -0.04 1.80 1.97 2x41A1 ARG 527 HG2 0.04 0.03 -0.01 -0.04 1.67 1.69 2x41A1 ARG 527 HG3 0.06 -0.11 -0.02 -0.04 1.67 1.56 2x41A1 ARG 527 HD2 0.11 -0.01 0.00 -0.04 3.22 3.28 2x41A1 ARG 527 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 2x41A1 ILE 528 H 0.04 0.49 -0.11 -0.55 8.25 8.11 2x41A1 ILE 528 HA -0.17 0.04 0.39 -0.75 4.18 3.68 2x41A1 ILE 528 HB -0.05 0.10 0.03 -0.04 1.89 1.94 2x41A1 ILE 528 HG12 -0.63 0.06 -0.02 -0.04 1.49 0.86 2x41A1 ILE 528 HG13 -0.12 -0.01 -0.05 -0.04 1.21 1.00 2x41A1 ILE 528 HG23 -0.12 -0.00 -0.33 -0.04 0.93 0.44 2x41A1 ILE 528 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 2x41A1 VAL 529 H 0.00 0.66 -0.12 -0.55 8.24 8.24 2x41A1 VAL 529 HA -0.00 0.03 0.27 -0.75 4.13 3.68 2x41A1 VAL 529 HB -0.00 0.05 0.07 -0.04 2.12 2.19 2x41A1 VAL 529 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 2x41A1 VAL 529 HG23 -0.00 0.05 -0.07 -0.04 0.95 0.89 2x41A1 ALA 530 H 0.02 0.56 -0.18 -0.55 8.40 8.25 2x41A1 ALA 530 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 2x41A1 ALA 530 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2x41A1 ASP 531 H 0.07 0.54 -0.26 -0.55 8.40 8.20 2x41A1 ASP 531 HA 0.08 -0.01 0.39 -0.75 4.63 4.34 2x41A1 ASP 531 HB2 0.13 0.14 0.12 -0.04 2.71 3.06 2x41A1 ASP 531 HB3 0.15 -0.09 -0.05 -0.04 2.70 2.67 2x41A1 VAL 532 H 0.03 0.61 -0.15 -0.55 8.24 8.19 2x41A1 VAL 532 HA 0.08 0.15 0.60 -0.75 4.13 4.21 2x41A1 VAL 532 HB 0.02 0.05 0.10 -0.04 2.12 2.25 2x41A1 VAL 532 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 2x41A1 VAL 532 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.86 2x41A1 LEU 533 H 0.05 0.56 -0.14 -0.55 8.37 8.30 2x41A1 LEU 533 HA 0.08 -0.02 0.37 -0.75 4.35 4.02 2x41A1 LEU 533 HB2 0.03 0.17 0.19 -0.04 1.64 1.99 2x41A1 LEU 533 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 2x41A1 LEU 533 HG 0.02 0.13 -0.02 -0.04 1.64 1.73 2x41A1 LEU 533 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2x41A1 LEU 533 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2x41A1 THR 534 H 0.06 0.37 -0.18 -0.55 8.28 7.97 2x41A1 THR 534 HA 0.01 0.12 0.50 -0.75 4.39 4.27 2x41A1 THR 534 HB 0.03 -0.01 0.07 -0.04 4.32 4.36 2x41A1 THR 534 HG23 0.03 0.09 0.01 -0.04 1.22 1.32 2x41A1 GLY 535 H 0.12 0.26 -0.35 -0.55 8.43 7.91 2x41A1 GLY 535 HA2 0.29 0.18 0.29 -0.51 4.01 4.26 2x41A1 GLY 535 HA3 0.03 0.12 0.67 -0.51 4.01 4.32 2x41A1 ARG 536 H 0.08 0.07 -0.08 -0.55 8.46 7.97 2x41A1 ARG 536 HA 0.07 0.03 0.49 -0.75 4.34 4.17 2x41A1 ARG 536 HB2 0.06 -0.02 0.08 -0.04 1.90 1.98 2x41A1 ARG 536 HB3 0.09 -0.01 0.12 -0.04 1.80 1.95 2x41A1 ARG 536 HG2 0.11 -0.01 -0.19 -0.04 1.67 1.54 2x41A1 ARG 536 HG3 0.06 -0.01 0.04 -0.04 1.67 1.73 2x41A1 ARG 536 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 2x41A1 ARG 536 HD3 0.10 -0.03 -0.04 -0.04 3.22 3.20 2x41A1 ILE 537 H 0.10 0.47 -0.18 -0.55 8.25 8.10 2x41A1 ILE 537 HA 0.07 0.14 0.80 -0.75 4.18 4.44 2x41A1 ILE 537 HB 0.03 -0.06 -0.20 -0.04 1.89 1.62 2x41A1 ILE 537 HG12 0.08 0.03 -0.11 -0.04 1.49 1.45 2x41A1 ILE 537 HG13 0.13 -0.09 -0.34 -0.04 1.21 0.86 2x41A1 ILE 537 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 2x41A1 ILE 537 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.66 2x41A1 ASN 538 H 0.04 0.14 -0.01 -0.55 8.53 8.16 2x41A1 ASN 538 HA -0.12 0.20 0.93 -0.75 4.76 5.02 2x41A1 ASN 538 HB2 0.10 0.09 0.04 -0.04 2.88 3.07 2x41A1 ASN 538 HB3 0.04 -0.08 0.19 -0.04 2.79 2.90 2x41A1 ASN 538 HD21 0.05 -0.25 -0.12 -0.04 7.03 6.67 2x41A1 ASN 538 HD22 0.07 0.61 -0.08 -0.04 7.74 8.30 2x41A1 PRO 539 HA -0.13 0.05 0.38 -0.51 4.44 4.23 2x41A1 PRO 539 HB2 -0.30 0.11 0.10 -0.04 2.28 2.15 2x41A1 PRO 539 HB3 -0.20 -0.04 -0.02 -0.04 2.02 1.72 2x41A1 PRO 539 HG2 -0.75 -0.03 -0.01 -0.04 2.03 1.20 2x41A1 PRO 539 HG3 -0.30 0.01 -0.02 -0.04 2.03 1.68 2x41A1 PRO 539 HD2 -1.43 -0.02 0.23 -0.04 3.68 2.41 2x41A1 PRO 539 HD3 -0.47 0.43 0.18 -0.04 3.65 3.75 2x41A1 SER 540 H -0.05 0.13 0.25 -0.55 8.46 8.25 2x41A1 SER 540 HA -0.05 0.20 0.84 -0.75 4.49 4.73 2x41A1 SER 540 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.94 2x41A1 SER 540 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.89 2x41A1 GLY 541 H -0.03 0.05 0.11 -0.55 8.43 8.01 2x41A1 GLY 541 HA2 0.09 0.32 0.59 -0.51 4.01 4.51 2x41A1 GLY 541 HA3 0.09 0.03 -0.00 -0.51 4.01 3.62 2x41A1 LYS 542 H 0.23 0.73 0.28 -0.55 8.42 9.10 2x41A1 LYS 542 HA -0.05 0.16 0.51 -0.75 4.32 4.19 2x41A1 LYS 542 HB2 -0.75 -0.05 -0.11 -0.04 1.87 0.92 2x41A1 LYS 542 HB3 -0.33 -0.11 -0.46 -0.04 1.79 0.85 2x41A1 LYS 542 HG2 -0.25 -0.01 -0.15 -0.04 1.46 1.01 2x41A1 LYS 542 HG3 -0.27 0.07 -0.55 -0.04 1.46 0.66 2x41A1 LYS 542 HD2 -0.57 -0.13 -0.03 -0.04 1.69 0.92 2x41A1 LYS 542 HD3 -0.37 0.34 0.12 -0.04 1.68 1.73 2x41A1 LYS 542 HE2 -0.22 0.14 0.10 -0.04 2.99 2.98 2x41A1 LYS 542 HE3 -0.22 -0.17 0.05 -0.04 2.99 2.61 2x41A1 LEU 543 H 0.09 0.63 0.15 -0.55 8.37 8.69 2x41A1 LEU 543 HA 0.39 0.14 0.36 -0.75 4.35 4.48 2x41A1 LEU 543 HB2 0.20 -0.17 0.23 -0.04 1.64 1.86 2x41A1 LEU 543 HB3 0.35 0.07 0.14 -0.04 1.64 2.16 2x41A1 LEU 543 HG 0.07 0.23 0.11 -0.04 1.64 2.01 2x41A1 LEU 543 HD13 0.06 0.01 -0.08 -0.04 0.93 0.87 2x41A1 LEU 543 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 2x41A1 PRO 544 HA -0.04 0.09 0.74 -0.51 4.44 4.73 2x41A1 PRO 544 HB2 0.01 -0.03 0.20 -0.04 2.28 2.43 2x41A1 PRO 544 HB3 -0.22 0.13 -0.06 -0.04 2.02 1.83 2x41A1 PRO 544 HG2 0.16 -0.05 0.02 -0.04 2.03 2.12 2x41A1 PRO 544 HG3 -0.02 0.28 0.12 -0.04 2.03 2.37 2x41A1 PRO 544 HD2 0.48 -0.01 0.19 -0.04 3.68 4.30 2x41A1 PRO 544 HD3 0.40 0.27 0.20 -0.04 3.65 4.48 2x41A1 THR 545 H 0.41 0.27 -0.12 -0.55 8.28 8.29 2x41A1 THR 545 HA 0.52 -0.05 0.74 -0.75 4.39 4.85 2x41A1 THR 545 HB 0.39 0.06 -0.11 -0.04 4.32 4.61 2x41A1 THR 545 HG23 0.22 0.02 0.02 -0.04 1.22 1.44 2x41A1 THR 546 H 0.35 0.07 0.15 -0.55 8.28 8.30 2x41A1 THR 546 HA 0.31 0.15 0.48 -0.75 4.39 4.57 2x41A1 THR 546 HB 0.18 -0.01 0.09 -0.04 4.32 4.54 2x41A1 THR 546 HG23 -0.46 0.02 -0.28 -0.04 1.22 0.46 2x41A1 PHE 547 H 0.37 0.69 0.26 -0.55 8.34 9.10 2x41A1 PHE 547 HA 0.13 0.19 0.84 -0.75 4.62 5.03 2x41A1 PHE 547 HB2 0.16 0.06 0.25 -0.04 3.15 3.58 2x41A1 PHE 547 HB3 0.07 -0.04 0.03 -0.04 3.06 3.08 2x41A1 PHE 547 HD2 0.14 0.05 -0.14 -0.04 7.28 7.29 2x41A1 PHE 547 HE2 0.13 0.02 -0.09 -0.04 7.38 7.39 2x41A1 PHE 547 HZ -0.18 0.02 -0.17 -0.04 7.32 6.95 2x41A1 PRO 548 HA 0.00 0.03 0.41 -0.51 4.44 4.38 2x41A1 PRO 548 HB2 0.16 0.05 -0.27 -0.04 2.28 2.18 2x41A1 PRO 548 HB3 0.20 0.06 -0.05 -0.04 2.02 2.18 2x41A1 PRO 548 HG2 0.10 0.02 -0.07 -0.04 2.03 2.04 2x41A1 PRO 548 HG3 0.14 0.05 -0.05 -0.04 2.03 2.12 2x41A1 PRO 548 HD2 0.18 0.09 0.02 -0.04 3.68 3.94 2x41A1 PRO 548 HD3 0.06 0.41 0.19 -0.04 3.65 4.27 2x41A1 ARG 549 H 0.07 0.27 0.17 -0.55 8.46 8.42 2x41A1 ARG 549 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 2x41A1 ARG 549 HB2 0.07 -0.01 0.11 -0.04 1.90 2.03 2x41A1 ARG 549 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 2x41A1 ARG 549 HG2 -0.07 -0.03 -0.12 -0.04 1.67 1.41 2x41A1 ARG 549 HG3 -0.01 0.15 -0.08 -0.04 1.67 1.69 2x41A1 ARG 549 HD2 -0.00 0.16 -0.03 -0.04 3.22 3.30 2x41A1 ARG 549 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 2x41A1 ASP 550 H 0.14 0.20 -0.10 -0.55 8.40 8.10 2x41A1 ASP 550 HA 0.36 0.16 0.60 -0.75 4.63 5.00 2x41A1 ASP 550 HB2 0.18 0.12 -0.18 -0.04 2.71 2.79 2x41A1 ASP 550 HB3 0.14 -0.00 -0.06 -0.04 2.70 2.74 2x41A1 TYR 551 H 0.31 0.20 0.08 -0.55 8.29 8.32 2x41A1 TYR 551 HA -0.35 0.10 0.32 -0.75 4.56 3.88 2x41A1 TYR 551 HB2 -1.02 0.01 0.06 -0.04 3.06 2.06 2x41A1 TYR 551 HB3 -0.07 0.02 0.08 -0.04 2.98 2.97 2x41A1 TYR 551 HD2 -0.34 0.00 -0.10 -0.04 7.15 6.67 2x41A1 TYR 551 HE2 -0.13 -0.01 -0.04 -0.04 6.85 6.63 2x41A1 SER 552 H 0.13 0.03 -0.26 -0.55 8.46 7.81 2x41A1 SER 552 HA -0.08 0.15 0.32 -0.75 4.49 4.13 2x41A1 SER 552 HB2 0.02 0.08 0.07 -0.04 3.95 4.07 2x41A1 SER 552 HB3 0.09 -0.02 0.06 -0.04 3.93 4.02 2x41A1 ASP 553 H -0.00 0.28 -0.60 -0.55 8.40 7.52 2x41A1 ASP 553 HA 0.03 0.14 0.46 -0.75 4.63 4.50 2x41A1 ASP 553 HB2 0.16 0.04 0.04 -0.04 2.71 2.91 2x41A1 ASP 553 HB3 0.27 0.00 -0.02 -0.04 2.70 2.91 2x41A1 VAL 554 H -0.24 0.39 -0.27 -0.55 8.24 7.58 2x41A1 VAL 554 HA -0.04 0.01 0.38 -0.75 4.13 3.73 2x41A1 VAL 554 HB -0.67 0.19 0.14 -0.04 2.12 1.74 2x41A1 VAL 554 HG13 -0.18 -0.06 -0.06 -0.04 0.97 0.63 2x41A1 VAL 554 HG23 -0.16 -0.03 0.07 -0.04 0.95 0.79 2x41A1 PRO 555 HA -0.41 0.16 0.43 -0.51 4.44 4.12 2x41A1 PRO 555 HB2 -0.46 0.06 0.11 -0.04 2.28 1.95 2x41A1 PRO 555 HB3 -2.01 0.07 0.15 -0.04 2.02 0.19 2x41A1 PRO 555 HG2 -0.18 -0.03 0.20 -0.04 2.03 1.98 2x41A1 PRO 555 HG3 -0.30 0.02 0.16 -0.04 2.03 1.87 2x41A1 PRO 555 HD2 -0.10 0.03 0.27 -0.04 3.68 3.84 2x41A1 PRO 555 HD3 -0.38 0.20 0.25 -0.04 3.65 3.68 2x41A1 SER 556 H -0.15 0.15 -0.13 -0.55 8.46 7.78 2x41A1 SER 556 HA -0.20 0.02 0.69 -0.75 4.49 4.24 2x41A1 SER 556 HB2 -0.13 -0.10 0.12 -0.04 3.95 3.81 2x41A1 SER 556 HB3 -0.14 0.03 0.08 -0.04 3.93 3.86 2x41A1 TRP 557 H 0.08 0.53 -0.31 -0.55 7.97 7.71 2x41A1 TRP 557 HA -0.06 0.11 0.23 -0.75 4.62 4.16 2x41A1 TRP 557 HB2 -0.04 -0.01 0.06 -0.04 3.23 3.21 2x41A1 TRP 557 HB3 -0.12 0.17 0.06 -0.04 3.23 3.29 2x41A1 TRP 557 HD1 -0.16 0.30 0.17 -0.04 7.22 7.48 2x41A1 TRP 557 HE1 -0.07 -0.01 0.03 -0.04 10.20 10.11 2x41A1 TRP 557 HE3 0.00 0.04 -0.22 -0.04 7.59 7.37 2x41A1 TRP 557 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.38 2x41A1 TRP 557 HZ3 0.00 -0.00 -0.04 -0.04 7.13 7.05 2x41A1 TRP 557 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2x41A1 THR 558 H -0.80 -0.01 -0.26 -0.55 8.28 6.66 2x41A1 THR 558 HA -0.38 0.13 0.41 -0.75 4.39 3.80 2x41A1 THR 558 HB -0.37 -0.10 0.13 -0.04 4.32 3.93 2x41A1 THR 558 HG23 -1.52 0.00 0.10 -0.04 1.22 -0.24 2x41A1 PHE 559 H 0.04 0.22 -0.30 -0.55 8.34 7.74 2x41A1 PHE 559 HA -0.04 -0.07 0.38 -0.75 4.62 4.13 2x41A1 PHE 559 HB2 -0.06 -0.05 0.08 -0.04 3.15 3.09 2x41A1 PHE 559 HB3 0.05 0.12 0.06 -0.04 3.06 3.26 2x41A1 PHE 559 HD2 0.03 0.05 -0.20 -0.04 7.28 7.12 2x41A1 PHE 559 HE2 0.04 0.08 0.02 -0.04 7.38 7.47 2x41A1 PHE 559 HZ 0.05 -0.08 -0.15 -0.04 7.32 7.10 2x41A1 PRO 560 HA -0.77 -0.09 0.31 -0.51 4.44 3.37 2x41A1 PRO 560 HB2 -0.31 0.09 0.08 -0.04 2.28 2.10 2x41A1 PRO 560 HB3 -0.87 -0.14 0.10 -0.04 2.02 1.07 2x41A1 PRO 560 HG2 -0.13 0.16 0.07 -0.04 2.03 2.10 2x41A1 PRO 560 HG3 -0.19 -0.03 0.02 -0.04 2.03 1.80 2x41A1 PRO 560 HD2 -0.05 0.16 0.21 -0.04 3.68 3.95 2x41A1 PRO 560 HD3 0.06 0.18 0.60 -0.04 3.65 4.45 2x41A1 GLY 561 H -0.09 0.66 0.22 -0.55 8.43 8.67 2x41A1 GLY 561 HA2 -0.09 -0.12 0.41 -0.51 4.01 3.70 2x41A1 GLY 561 HA3 -0.09 0.19 0.78 -0.51 4.01 4.38 2x41A1 GLU 562 H -0.05 0.70 0.38 -0.55 8.60 9.09 2x41A1 GLU 562 HA -0.02 -0.01 0.80 -0.75 4.29 4.31 2x41A1 GLU 562 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 2x41A1 GLU 562 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2x41A1 GLU 562 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2x41A1 GLU 562 HG3 0.01 -0.00 0.12 -0.04 2.34 2.42 2x41A1 PRO 563 HA -0.00 0.07 0.43 -0.51 4.44 4.43 2x41A1 PRO 563 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.15 2x41A1 PRO 563 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2x41A1 PRO 563 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 2x41A1 PRO 563 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2x41A1 PRO 563 HD2 -0.02 0.28 0.41 -0.04 3.68 4.31 2x41A1 PRO 563 HD3 -0.02 0.08 0.09 -0.04 3.65 3.77 2x41A1 LYS 564 H 0.01 0.12 0.16 -0.55 8.42 8.15 2x41A1 LYS 564 HA -0.02 0.29 0.21 -0.75 4.32 4.05 2x41A1 LYS 564 HB2 0.03 0.02 0.19 -0.04 1.87 2.06 2x41A1 LYS 564 HB3 0.02 -0.08 0.12 -0.04 1.79 1.80 2x41A1 LYS 564 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 2x41A1 LYS 564 HG3 0.02 0.08 0.09 -0.04 1.46 1.62 2x41A1 LYS 564 HD2 0.06 0.01 0.05 -0.04 1.69 1.76 2x41A1 LYS 564 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 2x41A1 LYS 564 HE2 0.05 -0.02 0.00 -0.04 2.99 2.97 2x41A1 LYS 564 HE3 0.08 0.08 0.05 -0.04 2.99 3.16 2x41A1 ASP 565 H -0.00 -0.01 -0.26 -0.55 8.40 7.58 2x41A1 ASP 565 HA -0.00 0.10 0.37 -0.75 4.63 4.35 2x41A1 ASP 565 HB2 0.01 -0.05 0.05 -0.04 2.71 2.67 2x41A1 ASP 565 HB3 -0.00 -0.00 -0.04 -0.04 2.70 2.62 2x41A1 ASN 566 H -0.02 0.39 -0.48 -0.55 8.53 7.88 2x41A1 ASN 566 HA -0.03 0.10 0.53 -0.75 4.76 4.61 2x41A1 ASN 566 HB2 -0.01 0.01 -0.30 -0.04 2.88 2.53 2x41A1 ASN 566 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.70 2x41A1 ASN 566 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2x41A1 ASN 566 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 2x41A1 PRO 567 HA -0.04 -0.08 -0.39 -0.51 4.44 3.42 2x41A1 PRO 567 HB2 -0.08 -0.02 -0.11 -0.04 2.28 2.03 2x41A1 PRO 567 HB3 -0.08 -0.05 -0.17 -0.04 2.02 1.67 2x41A1 PRO 567 HG2 -0.11 -0.03 -0.14 -0.04 2.03 1.71 2x41A1 PRO 567 HG3 -0.08 0.10 -0.34 -0.04 2.03 1.67 2x41A1 PRO 567 HD2 -0.06 -0.02 -0.13 -0.04 3.68 3.43 2x41A1 PRO 567 HD3 -0.04 0.19 -0.34 -0.04 3.65 3.41 2x41A1 GLN 568 H -0.04 0.55 0.36 -0.55 8.47 8.80 2x41A1 GLN 568 HA -0.04 0.18 0.87 -0.75 4.36 4.60 2x41A1 GLN 568 HB2 -0.04 0.00 0.18 -0.04 2.15 2.25 2x41A1 GLN 568 HB3 -0.04 -0.05 0.15 -0.04 2.02 2.03 2x41A1 GLN 568 HG2 -0.03 0.14 0.09 -0.04 2.40 2.56 2x41A1 GLN 568 HG3 -0.03 -0.07 0.06 -0.04 2.39 2.31 2x41A1 GLN 568 HE21 -0.02 -0.10 -0.14 -0.04 6.97 6.67 2x41A1 GLN 568 HE22 -0.02 0.41 -0.17 -0.04 7.69 7.86 2x41A1 LYS 569 H -0.05 0.35 0.32 -0.55 8.42 8.49 2x41A1 LYS 569 HA -0.07 0.18 0.69 -0.75 4.32 4.36 2x41A1 LYS 569 HB2 -0.08 0.00 0.10 -0.04 1.87 1.86 2x41A1 LYS 569 HB3 -0.07 0.07 -0.08 -0.04 1.79 1.67 2x41A1 LYS 569 HG2 -0.05 0.04 -0.02 -0.04 1.46 1.39 2x41A1 LYS 569 HG3 -0.05 -0.09 -0.09 -0.04 1.46 1.18 2x41A1 LYS 569 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 2x41A1 LYS 569 HD3 -0.06 -0.05 -0.13 -0.04 1.68 1.40 2x41A1 LYS 569 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 2x41A1 LYS 569 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2x41A1 VAL 570 H -0.07 0.68 0.30 -0.55 8.24 8.59 2x41A1 VAL 570 HA -0.07 0.08 0.75 -0.75 4.13 4.13 2x41A1 VAL 570 HB -0.06 0.19 -0.32 -0.04 2.12 1.89 2x41A1 VAL 570 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2x41A1 VAL 570 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 2x41A1 VAL 571 H -0.10 0.20 0.12 -0.55 8.24 7.91 2x41A1 VAL 571 HA -0.06 0.21 1.01 -0.75 4.13 4.53 2x41A1 VAL 571 HB -0.12 -0.01 0.12 -0.04 2.12 2.07 2x41A1 VAL 571 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 2x41A1 VAL 571 HG23 -0.07 0.01 -0.10 -0.04 0.95 0.75 2x41A1 TYR 572 H 0.05 0.78 0.29 -0.55 8.29 8.86 2x41A1 TYR 572 HA -0.12 0.08 0.68 -0.75 4.56 4.44 2x41A1 TYR 572 HB2 -0.05 0.01 0.32 -0.04 3.06 3.29 2x41A1 TYR 572 HB3 0.01 -0.05 0.16 -0.04 2.98 3.06 2x41A1 TYR 572 HD2 -0.16 -0.08 -0.30 -0.04 7.15 6.58 2x41A1 TYR 572 HE2 -0.58 -0.00 -0.12 -0.04 6.85 6.11 2x41A1 GLU 573 H -0.17 0.41 0.08 -0.55 8.60 8.37 2x41A1 GLU 573 HA 0.04 0.06 0.28 -0.75 4.29 3.91 2x41A1 GLU 573 HB2 -0.16 -0.00 0.13 -0.04 2.09 2.02 2x41A1 GLU 573 HB3 0.17 0.06 0.05 -0.04 1.99 2.23 2x41A1 GLU 573 HG2 -0.22 0.01 0.00 -0.04 2.34 2.09 2x41A1 GLU 573 HG3 -0.21 0.04 0.05 -0.04 2.34 2.17 2x41A1 GLU 574 H -0.04 0.00 -0.19 -0.55 8.60 7.83 2x41A1 GLU 574 HA 0.12 0.14 0.42 -0.75 4.29 4.22 2x41A1 GLU 574 HB2 0.02 0.16 0.07 -0.04 2.09 2.30 2x41A1 GLU 574 HB3 -0.03 0.13 0.01 -0.04 1.99 2.05 2x41A1 GLU 574 HG2 0.06 0.13 -0.56 -0.04 2.34 1.93 2x41A1 GLU 574 HG3 -0.04 -0.01 -0.17 -0.04 2.34 2.08 2x41A1 ASP 575 H 0.13 0.09 -0.44 -0.55 8.40 7.64 2x41A1 ASP 575 HA 0.18 -0.03 0.30 -0.75 4.63 4.32 2x41A1 ASP 575 HB2 0.15 0.20 -0.29 -0.04 2.71 2.72 2x41A1 ASP 575 HB3 0.16 0.06 0.09 -0.04 2.70 2.97 2x41A1 ILE 576 H -0.03 0.14 0.16 -0.55 8.25 7.97 2x41A1 ILE 576 HA -0.06 0.04 0.41 -0.75 4.18 3.81 2x41A1 ILE 576 HB -0.22 0.06 0.11 -0.04 1.89 1.79 2x41A1 ILE 576 HG12 -0.46 -0.07 0.07 -0.04 1.49 0.98 2x41A1 ILE 576 HG13 -1.38 0.07 -0.27 -0.04 1.21 -0.41 2x41A1 ILE 576 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2x41A1 ILE 576 HD13 -0.30 0.02 -0.04 -0.04 0.88 0.52 2x41A1 TYR 577 H 0.07 0.44 -0.32 -0.55 8.29 7.93 2x41A1 TYR 577 HA 0.09 0.07 0.51 -0.75 4.56 4.48 2x41A1 TYR 577 HB2 0.25 0.12 0.20 -0.04 3.06 3.58 2x41A1 TYR 577 HB3 0.42 -0.05 0.02 -0.04 2.98 3.33 2x41A1 TYR 577 HD2 0.15 0.13 -0.03 -0.04 7.15 7.36 2x41A1 TYR 577 HE2 0.08 -0.00 -0.17 -0.04 6.85 6.71 2x41A1 VAL 578 H -0.01 0.51 -0.04 -0.55 8.24 8.15 2x41A1 VAL 578 HA 0.05 0.14 0.90 -0.75 4.13 4.46 2x41A1 VAL 578 HB 0.03 -0.03 -0.01 -0.04 2.12 2.07 2x41A1 VAL 578 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.80 2x41A1 VAL 578 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.81 2x41A1 GLY 579 H 0.12 0.18 0.22 -0.55 8.43 8.41 2x41A1 GLY 579 HA2 0.33 0.06 0.41 -0.51 4.01 4.30 2x41A1 GLY 579 HA3 0.16 0.07 0.56 -0.51 4.01 4.28 2x41A1 TYR 580 H 0.30 0.16 0.22 -0.55 8.29 8.42 2x41A1 TYR 580 HA 0.38 0.01 0.26 -0.75 4.56 4.46 2x41A1 TYR 580 HB2 0.15 0.07 0.09 -0.04 3.06 3.33 2x41A1 TYR 580 HB3 0.17 -0.09 0.15 -0.04 2.98 3.17 2x41A1 TYR 580 HD2 -0.26 -0.04 -0.07 -0.04 7.15 6.74 2x41A1 TYR 580 HE2 -0.26 0.05 -0.05 -0.04 6.85 6.55 2x41A1 ARG 581 H -0.50 0.28 -0.22 -0.55 8.46 7.46 2x41A1 ARG 581 HA -0.06 0.07 0.54 -0.75 4.34 4.13 2x41A1 ARG 581 HB2 -0.10 0.11 0.20 -0.04 1.90 2.07 2x41A1 ARG 581 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 2x41A1 ARG 581 HG2 -0.19 0.07 0.17 -0.04 1.67 1.68 2x41A1 ARG 581 HG3 -0.79 -0.13 0.17 -0.04 1.67 0.88 2x41A1 ARG 581 HD2 -0.24 0.00 0.21 -0.04 3.22 3.15 2x41A1 ARG 581 HD3 -0.17 0.19 0.20 -0.04 3.22 3.41 2x41A1 TYR 582 H 0.22 0.44 -0.48 -0.55 8.29 7.92 2x41A1 TYR 582 HA 0.29 0.09 0.54 -0.75 4.56 4.73 2x41A1 TYR 582 HB2 0.08 0.28 -0.08 -0.04 3.06 3.30 2x41A1 TYR 582 HB3 -0.16 0.05 0.03 -0.04 2.98 2.86 2x41A1 TYR 582 HD2 -0.56 -0.03 -0.03 -0.04 7.15 6.50 2x41A1 TYR 582 HE2 -0.39 0.05 -0.02 -0.04 6.85 6.45 2x41A1 TYR 583 H 0.28 0.20 -0.09 -0.55 8.29 8.12 2x41A1 TYR 583 HA -0.17 0.00 0.31 -0.75 4.56 3.94 2x41A1 TYR 583 HB2 0.12 -0.09 0.07 -0.04 3.06 3.12 2x41A1 TYR 583 HB3 0.04 0.32 0.06 -0.04 2.98 3.36 2x41A1 TYR 583 HD2 0.17 0.07 -0.35 -0.04 7.15 7.00 2x41A1 TYR 583 HE2 0.16 -0.07 -0.14 -0.04 6.85 6.75 2x41A1 ASP 584 H 0.14 0.54 -0.14 -0.55 8.40 8.39 2x41A1 ASP 584 HA -0.18 0.10 0.52 -0.75 4.63 4.31 2x41A1 ASP 584 HB2 0.13 0.00 0.14 -0.04 2.71 2.94 2x41A1 ASP 584 HB3 -0.20 -0.00 -0.01 -0.04 2.70 2.45 2x41A1 THR 585 H -0.07 0.31 -0.17 -0.55 8.28 7.81 2x41A1 THR 585 HA -0.15 0.04 0.40 -0.75 4.39 3.93 2x41A1 THR 585 HB -0.47 0.10 0.26 -0.04 4.32 4.16 2x41A1 THR 585 HG23 -0.92 0.00 -0.01 -0.04 1.22 0.25 2x41A1 PHE 586 H -0.27 0.45 -0.13 -0.55 8.34 7.83 2x41A1 PHE 586 HA -0.17 0.21 0.83 -0.75 4.62 4.74 2x41A1 PHE 586 HB2 -0.68 0.03 0.04 -0.04 3.15 2.49 2x41A1 PHE 586 HB3 -0.23 -0.03 0.13 -0.04 3.06 2.89 2x41A1 PHE 586 HD2 -0.27 0.07 0.05 -0.04 7.28 7.09 2x41A1 PHE 586 HE2 -0.35 -0.03 -0.00 -0.04 7.38 6.96 2x41A1 PHE 586 HZ -0.63 -0.03 -0.02 -0.04 7.32 6.59 2x41A1 GLY 587 H -0.17 0.25 -0.36 -0.55 8.43 7.61 2x41A1 GLY 587 HA2 -0.11 0.07 0.26 -0.51 4.01 3.71 2x41A1 GLY 587 HA3 -0.07 0.01 0.22 -0.51 4.01 3.66 2x41A1 VAL 588 H -0.11 0.18 -0.06 -0.55 8.24 7.70 2x41A1 VAL 588 HA 0.03 0.14 0.91 -0.75 4.13 4.45 2x41A1 VAL 588 HB -0.00 -0.10 0.01 -0.04 2.12 2.00 2x41A1 VAL 588 HG13 0.22 0.00 -0.12 -0.04 0.97 1.04 2x41A1 VAL 588 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.72 2x41A1 GLU 589 H 0.06 0.14 0.10 -0.55 8.60 8.35 2x41A1 GLU 589 HA 0.02 0.16 0.53 -0.75 4.29 4.25 2x41A1 GLU 589 HB2 -0.01 0.04 0.01 -0.04 2.09 2.08 2x41A1 GLU 589 HB3 -0.00 -0.07 0.13 -0.04 1.99 2.00 2x41A1 GLU 589 HG2 -0.06 0.08 -0.23 -0.04 2.34 2.09 2x41A1 GLU 589 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.26 2x41A1 PRO 590 HA -0.12 -0.10 0.49 -0.51 4.44 4.21 2x41A1 PRO 590 HB2 -0.11 0.01 -0.49 -0.04 2.28 1.65 2x41A1 PRO 590 HB3 -0.37 -0.06 -0.15 -0.04 2.02 1.41 2x41A1 PRO 590 HG2 -0.06 -0.06 -0.09 -0.04 2.03 1.78 2x41A1 PRO 590 HG3 -0.22 0.02 -0.03 -0.04 2.03 1.76 2x41A1 PRO 590 HD2 -0.06 0.12 0.08 -0.04 3.68 3.77 2x41A1 PRO 590 HD3 0.00 0.30 0.25 -0.04 3.65 4.16 2x41A1 ALA 591 H -0.05 0.32 0.22 -0.55 8.40 8.34 2x41A1 ALA 591 HA -0.27 0.07 0.56 -0.75 4.34 3.95 2x41A1 ALA 591 HB3 -0.16 -0.03 -0.10 -0.04 1.41 1.08 2x41A1 TYR 592 H 0.02 0.36 0.13 -0.55 8.29 8.25 2x41A1 TYR 592 HA -0.38 0.19 0.59 -0.75 4.56 4.21 2x41A1 TYR 592 HB2 -0.25 -0.09 0.08 -0.04 3.06 2.75 2x41A1 TYR 592 HB3 -0.34 0.08 0.01 -0.04 2.98 2.69 2x41A1 TYR 592 HD2 -0.74 -0.04 -0.01 -0.04 7.15 6.32 2x41A1 TYR 592 HE2 -0.26 0.00 -0.06 -0.04 6.85 6.49 2x41A1 GLU 593 H -0.07 0.19 0.03 -0.55 8.60 8.21 2x41A1 GLU 593 HA 0.07 0.01 0.38 -0.75 4.29 4.00 2x41A1 GLU 593 HB2 0.09 -0.03 0.04 -0.04 2.09 2.15 2x41A1 GLU 593 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 2x41A1 GLU 593 HG2 0.13 0.07 -0.30 -0.04 2.34 2.19 2x41A1 GLU 593 HG3 0.06 -0.15 -0.09 -0.04 2.34 2.12 2x41A1 PHE 594 H 0.32 0.03 0.09 -0.55 8.34 8.23 2x41A1 PHE 594 HA 0.25 0.10 0.28 -0.75 4.62 4.50 2x41A1 PHE 594 HB2 0.28 -0.12 0.02 -0.04 3.15 3.29 2x41A1 PHE 594 HB3 0.04 -0.03 0.09 -0.04 3.06 3.12 2x41A1 PHE 594 HD2 0.05 -0.07 -0.30 -0.04 7.28 6.91 2x41A1 PHE 594 HE2 0.16 0.04 -0.05 -0.04 7.38 7.49 2x41A1 PHE 594 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 2x41A1 GLY 595 H -0.18 0.59 0.20 -0.55 8.43 8.49 2x41A1 GLY 595 HA2 -0.36 0.21 0.24 -0.51 4.01 3.59 2x41A1 GLY 595 HA3 -0.27 -0.09 0.40 -0.51 4.01 3.54 2x41A1 TYR 596 H 0.13 0.30 -0.13 -0.55 8.29 8.04 2x41A1 TYR 596 HA -0.10 0.16 0.69 -0.75 4.56 4.56 2x41A1 TYR 596 HB2 0.00 -0.16 0.04 -0.04 3.06 2.90 2x41A1 TYR 596 HB3 -0.02 0.04 0.10 -0.04 2.98 3.06 2x41A1 TYR 596 HD2 -0.15 -0.07 -0.10 -0.04 7.15 6.79 2x41A1 TYR 596 HE2 -0.27 -0.01 0.04 -0.04 6.85 6.58 2x41A1 GLY 597 H -0.65 0.25 0.24 -0.55 8.43 7.74 2x41A1 GLY 597 HA2 -0.50 -0.02 0.45 -0.51 4.01 3.43 2x41A1 GLY 597 HA3 -0.29 0.34 0.56 -0.51 4.01 4.11 2x41A1 LEU 598 H -0.33 0.52 0.30 -0.55 8.37 8.31 2x41A1 LEU 598 HA -0.19 0.14 0.85 -0.75 4.35 4.40 2x41A1 LEU 598 HB2 -0.13 -0.05 -0.07 -0.04 1.64 1.35 2x41A1 LEU 598 HB3 -0.08 -0.02 0.13 -0.04 1.64 1.63 2x41A1 LEU 598 HG -0.36 0.04 -0.08 -0.04 1.64 1.20 2x41A1 LEU 598 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 2x41A1 LEU 598 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.70 2x41A1 SER 599 H -0.03 0.21 0.25 -0.55 8.46 8.34 2x41A1 SER 599 HA -0.13 0.29 0.83 -0.75 4.49 4.72 2x41A1 SER 599 HB2 0.11 0.19 -0.09 -0.04 3.95 4.12 2x41A1 SER 599 HB3 0.10 0.06 0.05 -0.04 3.93 4.10 2x41A1 TYR 600 H -0.08 0.23 0.14 -0.55 8.29 8.03 2x41A1 TYR 600 HA -0.03 0.12 0.64 -0.75 4.56 4.54 2x41A1 TYR 600 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 2x41A1 TYR 600 HB3 -0.02 0.00 0.15 -0.04 2.98 3.07 2x41A1 TYR 600 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 2x41A1 TYR 600 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.85 2x41A1 THR 601 H -0.01 0.07 -0.30 -0.55 8.28 7.49 2x41A1 THR 601 HA -0.08 0.11 0.81 -0.75 4.39 4.48 2x41A1 THR 601 HB -0.08 0.09 -0.11 -0.04 4.32 4.18 2x41A1 THR 601 HG23 -0.50 0.03 -0.25 -0.04 1.22 0.47 2x41A1 THR 602 H -0.28 0.03 0.16 -0.55 8.28 7.65 2x41A1 THR 602 HA -0.16 0.29 0.97 -0.75 4.39 4.73 2x41A1 THR 602 HB -0.04 0.04 0.04 -0.04 4.32 4.32 2x41A1 THR 602 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 2x41A1 PHE 603 H 0.12 0.28 0.19 -0.55 8.34 8.37 2x41A1 PHE 603 HA 0.03 0.28 1.08 -0.75 4.62 5.25 2x41A1 PHE 603 HB2 0.13 -0.01 -0.01 -0.04 3.15 3.22 2x41A1 PHE 603 HB3 -0.00 -0.00 -0.08 -0.04 3.06 2.94 2x41A1 PHE 603 HD2 0.00 0.00 -0.23 -0.04 7.28 7.02 2x41A1 PHE 603 HE2 -0.02 0.11 -0.21 -0.04 7.38 7.22 2x41A1 PHE 603 HZ -0.01 -0.02 -0.58 -0.04 7.32 6.67 2x41A1 GLU 604 H 0.16 0.55 0.31 -0.55 8.60 9.08 2x41A1 GLU 604 HA 0.20 0.17 1.00 -0.75 4.29 4.91 2x41A1 GLU 604 HB2 0.08 -0.00 -0.02 -0.04 2.09 2.10 2x41A1 GLU 604 HB3 0.08 -0.05 0.09 -0.04 1.99 2.07 2x41A1 GLU 604 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.27 2x41A1 GLU 604 HG3 0.10 0.12 -0.20 -0.04 2.34 2.31 2x41A1 TYR 605 H 0.36 0.18 0.18 -0.55 8.29 8.46 2x41A1 TYR 605 HA 0.08 0.32 0.93 -0.75 4.56 5.14 2x41A1 TYR 605 HB2 0.00 0.00 0.10 -0.04 3.06 3.13 2x41A1 TYR 605 HB3 -0.02 -0.01 -0.08 -0.04 2.98 2.83 2x41A1 TYR 605 HD2 -0.09 -0.05 -0.18 -0.04 7.15 6.78 2x41A1 TYR 605 HE2 -0.05 0.00 -0.16 -0.04 6.85 6.60 2x41A1 SER 606 H 0.12 0.61 0.38 -0.55 8.46 9.03 2x41A1 SER 606 HA 0.09 0.12 0.62 -0.75 4.49 4.57 2x41A1 SER 606 HB2 0.06 -0.09 0.14 -0.04 3.95 4.02 2x41A1 SER 606 HB3 0.07 0.11 -0.33 -0.04 3.93 3.74 2x41A1 ASP 607 H 0.06 0.16 0.16 -0.55 8.40 8.24 2x41A1 ASP 607 HA 0.05 0.06 0.33 -0.75 4.63 4.31 2x41A1 ASP 607 HB2 0.05 0.06 -0.23 -0.04 2.71 2.54 2x41A1 ASP 607 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 2x41A1 LEU 608 H 0.08 0.00 -0.04 -0.55 8.37 7.86 2x41A1 LEU 608 HA 0.15 0.36 0.69 -0.75 4.35 4.79 2x41A1 LEU 608 HB2 0.07 -0.04 -0.01 -0.04 1.64 1.62 2x41A1 LEU 608 HB3 0.06 -0.03 0.08 -0.04 1.64 1.71 2x41A1 LEU 608 HG 0.08 -0.04 -0.41 -0.04 1.64 1.24 2x41A1 LEU 608 HD13 0.11 0.06 -0.14 -0.04 0.93 0.91 2x41A1 LEU 608 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.54 2x41A1 ASN 609 H 0.09 0.70 0.38 -0.55 8.53 9.16 2x41A1 ASN 609 HA 0.05 0.11 0.69 -0.75 4.76 4.86 2x41A1 ASN 609 HB2 0.03 0.04 -0.05 -0.04 2.88 2.86 2x41A1 ASN 609 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 2x41A1 ASN 609 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 2x41A1 ASN 609 HD22 0.03 0.05 0.11 -0.04 7.74 7.89 2x41A1 VAL 610 H 0.06 0.21 0.13 -0.55 8.24 8.09 2x41A1 VAL 610 HA 0.03 0.36 1.10 -0.75 4.13 4.87 2x41A1 VAL 610 HB 0.10 0.02 0.09 -0.04 2.12 2.29 2x41A1 VAL 610 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.73 2x41A1 VAL 610 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.78 2x41A1 SER 611 H -0.02 0.62 0.36 -0.55 8.46 8.87 2x41A1 SER 611 HA 0.06 0.13 0.68 -0.75 4.49 4.60 2x41A1 SER 611 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2x41A1 SER 611 HB3 0.02 0.09 -0.07 -0.04 3.93 3.93 2x41A1 PHE 612 H 0.11 0.30 0.20 -0.55 8.34 8.39 2x41A1 PHE 612 HA -0.15 0.37 1.02 -0.75 4.62 5.11 2x41A1 PHE 612 HB2 -0.42 0.05 -0.13 -0.04 3.15 2.61 2x41A1 PHE 612 HB3 0.02 0.02 0.13 -0.04 3.06 3.19 2x41A1 PHE 612 HD2 -0.08 0.14 -0.19 -0.04 7.28 7.11 2x41A1 PHE 612 HE2 -0.01 0.01 -0.19 -0.04 7.38 7.15 2x41A1 PHE 612 HZ 0.02 0.17 -0.21 -0.04 7.32 7.27 2x41A1 ASP 613 H -0.46 0.33 0.26 -0.55 8.40 7.99 2x41A1 ASP 613 HA -0.20 0.26 0.84 -0.75 4.63 4.77 2x41A1 ASP 613 HB2 -0.15 0.06 0.21 -0.04 2.71 2.79 2x41A1 ASP 613 HB3 -0.13 0.05 0.05 -0.04 2.70 2.63 2x41A1 GLY 614 H -2.00 0.11 -0.23 -0.55 8.43 5.76 2x41A1 GLY 614 HA2 -0.54 0.03 0.31 -0.51 4.01 3.31 2x41A1 GLY 614 HA3 -0.28 0.22 0.73 -0.51 4.01 4.17 2x41A1 GLU 615 H -0.52 -0.17 -0.22 -0.55 8.60 7.14 2x41A1 GLU 615 HA -0.03 0.22 0.95 -0.75 4.29 4.68 2x41A1 GLU 615 HB2 -0.11 0.06 -0.17 -0.04 2.09 1.83 2x41A1 GLU 615 HB3 -0.10 0.01 -0.07 -0.04 1.99 1.80 2x41A1 GLU 615 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.28 2x41A1 GLU 615 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.29 2x41A1 THR 616 H -0.30 -0.11 0.15 -0.55 8.28 7.48 2x41A1 THR 616 HA 0.01 0.25 0.94 -0.75 4.39 4.84 2x41A1 THR 616 HB -0.09 -0.06 0.01 -0.04 4.32 4.14 2x41A1 THR 616 HG23 -0.04 0.03 -0.29 -0.04 1.22 0.87 2x41A1 LEU 617 H 0.03 0.91 0.25 -0.55 8.37 9.02 2x41A1 LEU 617 HA 0.02 0.17 1.04 -0.75 4.35 4.83 2x41A1 LEU 617 HB2 -0.36 -0.04 -0.01 -0.04 1.64 1.19 2x41A1 LEU 617 HB3 -0.13 0.07 0.15 -0.04 1.64 1.69 2x41A1 LEU 617 HG -0.20 -0.00 -0.40 -0.04 1.64 1.00 2x41A1 LEU 617 HD13 -0.96 0.04 -0.13 -0.04 0.93 -0.16 2x41A1 LEU 617 HD23 -0.24 -0.00 -0.19 -0.04 0.89 0.42 2x41A1 ARG 618 H -0.06 0.82 0.36 -0.55 8.46 9.03 2x41A1 ARG 618 HA -0.05 0.28 1.07 -0.75 4.34 4.88 2x41A1 ARG 618 HB2 -0.05 -0.06 -0.08 -0.04 1.90 1.67 2x41A1 ARG 618 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.79 2x41A1 ARG 618 HG2 -0.04 0.04 -0.28 -0.04 1.67 1.35 2x41A1 ARG 618 HG3 -0.05 0.02 -0.12 -0.04 1.67 1.49 2x41A1 ARG 618 HD2 -0.04 -0.03 -0.10 -0.04 3.22 3.01 2x41A1 ARG 618 HD3 -0.03 -0.03 -0.11 -0.04 3.22 3.01 2x41A1 VAL 619 H -0.02 0.79 0.32 -0.55 8.24 8.77 2x41A1 VAL 619 HA 0.04 0.29 1.15 -0.75 4.13 4.86 2x41A1 VAL 619 HB 0.15 0.00 -0.09 -0.04 2.12 2.14 2x41A1 VAL 619 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.65 2x41A1 VAL 619 HG23 0.09 0.02 -0.04 -0.04 0.95 0.98 2x41A1 GLN 620 H 0.07 0.62 0.35 -0.55 8.47 8.96 2x41A1 GLN 620 HA -0.17 0.41 1.16 -0.75 4.36 5.00 2x41A1 GLN 620 HB2 -0.06 -0.07 -0.01 -0.04 2.15 1.97 2x41A1 GLN 620 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 2x41A1 GLN 620 HG2 -0.09 0.10 0.02 -0.04 2.40 2.38 2x41A1 GLN 620 HG3 -0.10 -0.04 -0.02 -0.04 2.39 2.20 2x41A1 GLN 620 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.78 2x41A1 GLN 620 HE22 -0.02 0.02 -0.14 -0.04 7.69 7.51 2x41A1 TYR 621 H -0.41 0.53 0.38 -0.55 8.29 8.24 2x41A1 TYR 621 HA -0.01 0.34 0.34 -0.75 4.56 4.48 2x41A1 TYR 621 HB2 0.02 0.04 0.08 -0.04 3.06 3.15 2x41A1 TYR 621 HB3 0.03 0.01 -0.02 -0.04 2.98 2.96 2x41A1 TYR 621 HD2 -0.06 0.03 -0.50 -0.04 7.15 6.59 2x41A1 TYR 621 HE2 -0.05 0.01 -0.26 -0.04 6.85 6.51 2x41A1 ARG 622 H 0.14 0.76 0.33 -0.55 8.46 9.15 2x41A1 ARG 622 HA -0.07 0.26 1.15 -0.75 4.34 4.93 2x41A1 ARG 622 HB2 -0.00 -0.01 -0.12 -0.04 1.90 1.73 2x41A1 ARG 622 HB3 0.03 -0.07 -0.05 -0.04 1.80 1.67 2x41A1 ARG 622 HG2 -0.00 0.00 -0.32 -0.04 1.67 1.31 2x41A1 ARG 622 HG3 -0.03 0.03 -0.15 -0.04 1.67 1.48 2x41A1 ARG 622 HD2 -0.00 -0.00 -0.15 -0.04 3.22 3.02 2x41A1 ARG 622 HD3 -0.01 -0.01 -0.14 -0.04 3.22 3.02 2x41A1 ILE 623 H -0.07 0.53 0.33 -0.55 8.25 8.49 2x41A1 ILE 623 HA -0.14 0.34 0.99 -0.75 4.18 4.61 2x41A1 ILE 623 HB -0.14 -0.03 0.13 -0.04 1.89 1.81 2x41A1 ILE 623 HG12 -0.89 0.04 -0.15 -0.04 1.49 0.45 2x41A1 ILE 623 HG13 -0.15 -0.08 -0.37 -0.04 1.21 0.57 2x41A1 ILE 623 HG23 -0.19 -0.00 -0.22 -0.04 0.93 0.48 2x41A1 ILE 623 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.41 2x41A1 GLU 624 H 0.05 0.56 0.28 -0.55 8.60 8.95 2x41A1 GLU 624 HA 0.06 0.27 1.14 -0.75 4.29 5.01 2x41A1 GLU 624 HB2 0.03 -0.06 -0.11 -0.04 2.09 1.92 2x41A1 GLU 624 HB3 0.05 -0.06 0.01 -0.04 1.99 1.95 2x41A1 GLU 624 HG2 0.03 0.04 -0.51 -0.04 2.34 1.87 2x41A1 GLU 624 HG3 0.03 0.10 -0.42 -0.04 2.34 2.01 2x41A1 ASN 625 H 0.09 0.83 0.22 -0.55 8.53 9.12 2x41A1 ASN 625 HA -0.08 0.19 0.89 -0.75 4.76 5.00 2x41A1 ASN 625 HB2 0.14 0.04 0.03 -0.04 2.88 3.05 2x41A1 ASN 625 HB3 0.02 0.02 0.17 -0.04 2.79 2.96 2x41A1 ASN 625 HD21 -0.06 0.46 -0.08 -0.04 7.03 7.31 2x41A1 ASN 625 HD22 0.04 0.27 -0.28 -0.04 7.74 7.73 2x41A1 THR 626 H -0.12 0.45 0.17 -0.55 8.28 8.23 2x41A1 THR 626 HA -0.03 0.16 0.74 -0.75 4.39 4.52 2x41A1 THR 626 HB -0.01 -0.00 0.11 -0.04 4.32 4.37 2x41A1 THR 626 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 2x41A1 GLY 627 H -0.16 0.12 -0.18 -0.55 8.43 7.66 2x41A1 GLY 627 HA2 -0.07 0.23 0.78 -0.51 4.01 4.44 2x41A1 GLY 627 HA3 -0.13 -0.16 0.46 -0.51 4.01 3.67 2x41A1 GLY 628 H -0.05 0.18 0.20 -0.55 8.43 8.21 2x41A1 GLY 628 HA2 -0.02 0.19 0.75 -0.51 4.01 4.41 2x41A1 GLY 628 HA3 -0.02 0.03 0.33 -0.51 4.01 3.83 2x41A1 ARG 629 H -0.04 0.06 -0.03 -0.55 8.46 7.90 2x41A1 ARG 629 HA 0.01 0.15 0.89 -0.75 4.34 4.63 2x41A1 ARG 629 HB2 0.04 -0.03 -0.11 -0.04 1.90 1.76 2x41A1 ARG 629 HB3 0.05 0.10 0.04 -0.04 1.80 1.95 2x41A1 ARG 629 HG2 0.00 0.09 -0.13 -0.04 1.67 1.59 2x41A1 ARG 629 HG3 -0.01 -0.21 -0.34 -0.04 1.67 1.08 2x41A1 ARG 629 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 2x41A1 ARG 629 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 2x41A1 ALA 630 H 0.03 0.09 0.12 -0.55 8.40 8.09 2x41A1 ALA 630 HA 0.04 0.31 0.60 -0.75 4.34 4.53 2x41A1 ALA 630 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 2x41A1 GLY 631 H 0.11 0.51 0.27 -0.55 8.43 8.78 2x41A1 GLY 631 HA2 0.10 0.04 0.38 -0.51 4.01 4.02 2x41A1 GLY 631 HA3 0.18 0.08 0.30 -0.51 4.01 4.06 2x41A1 LYS 632 H 0.08 0.24 0.13 -0.55 8.42 8.32 2x41A1 LYS 632 HA -0.01 0.19 0.85 -0.75 4.32 4.60 2x41A1 LYS 632 HB2 -0.01 0.03 0.05 -0.04 1.87 1.89 2x41A1 LYS 632 HB3 -0.06 0.06 -0.06 -0.04 1.79 1.69 2x41A1 LYS 632 HG2 0.00 0.14 -0.62 -0.04 1.46 0.95 2x41A1 LYS 632 HG3 0.03 -0.14 -0.17 -0.04 1.46 1.14 2x41A1 LYS 632 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 2x41A1 LYS 632 HD3 -0.01 0.12 -0.09 -0.04 1.68 1.65 2x41A1 LYS 632 HE2 0.01 -0.15 -0.14 -0.04 2.99 2.66 2x41A1 LYS 632 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2x41A1 GLU 633 H -0.30 0.10 0.15 -0.55 8.60 8.01 2x41A1 GLU 633 HA -0.46 0.29 0.96 -0.75 4.29 4.33 2x41A1 GLU 633 HB2 -2.50 0.03 -0.15 -0.04 2.09 -0.58 2x41A1 GLU 633 HB3 -0.76 -0.11 0.02 -0.04 1.99 1.10 2x41A1 GLU 633 HG2 -0.42 -0.11 -0.18 -0.04 2.34 1.59 2x41A1 GLU 633 HG3 -0.24 -0.02 -0.59 -0.04 2.34 1.46 2x41A1 VAL 634 H -0.22 0.29 0.13 -0.55 8.24 7.89 2x41A1 VAL 634 HA -0.09 0.21 1.09 -0.75 4.13 4.58 2x41A1 VAL 634 HB -0.39 0.03 0.12 -0.04 2.12 1.84 2x41A1 VAL 634 HG13 -0.66 -0.02 -0.16 -0.04 0.97 0.08 2x41A1 VAL 634 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 2x41A1 SER 635 H 0.06 0.53 0.32 -0.55 8.46 8.82 2x41A1 SER 635 HA 0.07 0.34 1.02 -0.75 4.49 5.18 2x41A1 SER 635 HB2 0.29 -0.04 -0.06 -0.04 3.95 4.10 2x41A1 SER 635 HB3 0.19 0.00 -0.14 -0.04 3.93 3.94 2x41A1 GLN 636 H 0.02 0.59 0.29 -0.55 8.47 8.82 2x41A1 GLN 636 HA 0.07 0.17 1.07 -0.75 4.36 4.91 2x41A1 GLN 636 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.03 2x41A1 GLN 636 HB3 -0.34 -0.05 -0.09 -0.04 2.02 1.50 2x41A1 GLN 636 HG2 -0.62 -0.04 -0.16 -0.04 2.40 1.55 2x41A1 GLN 636 HG3 -0.45 0.03 -0.68 -0.04 2.39 1.25 2x41A1 GLN 636 HE21 -0.59 0.45 -0.06 -0.04 6.97 6.73 2x41A1 GLN 636 HE22 -0.95 0.04 -0.25 -0.04 7.69 6.49 2x41A1 VAL 637 H 0.02 0.74 0.24 -0.55 8.24 8.69 2x41A1 VAL 637 HA 0.03 0.25 1.02 -0.75 4.13 4.67 2x41A1 VAL 637 HB 0.06 -0.11 0.09 -0.04 2.12 2.13 2x41A1 VAL 637 HG13 0.08 0.00 -0.25 -0.04 0.97 0.76 2x41A1 VAL 637 HG23 0.15 0.01 -0.28 -0.04 0.95 0.79 2x41A1 TYR 638 H 0.21 0.83 0.31 -0.55 8.29 9.10 2x41A1 TYR 638 HA 0.15 0.14 0.88 -0.75 4.56 4.99 2x41A1 TYR 638 HB2 0.10 0.05 0.04 -0.04 3.06 3.20 2x41A1 TYR 638 HB3 0.15 -0.04 -0.18 -0.04 2.98 2.88 2x41A1 TYR 638 HD2 0.14 0.04 -0.26 -0.04 7.15 7.03 2x41A1 TYR 638 HE2 -0.07 -0.02 -0.25 -0.04 6.85 6.47 2x41A1 ILE 639 H 0.23 0.68 0.29 -0.55 8.25 8.90 2x41A1 ILE 639 HA 0.17 0.31 1.08 -0.75 4.18 4.98 2x41A1 ILE 639 HB 0.19 0.04 0.10 -0.04 1.89 2.17 2x41A1 ILE 639 HG12 0.14 -0.06 -0.22 -0.04 1.49 1.31 2x41A1 ILE 639 HG13 0.15 0.02 -0.13 -0.04 1.21 1.21 2x41A1 ILE 639 HG23 0.30 -0.00 -0.24 -0.04 0.93 0.95 2x41A1 ILE 639 HD13 0.20 0.02 -0.21 -0.04 0.88 0.85 2x41A1 LYS 640 H 0.05 0.62 0.26 -0.55 8.42 8.80 2x41A1 LYS 640 HA -0.07 0.18 1.02 -0.75 4.32 4.70 2x41A1 LYS 640 HB2 -0.23 -0.04 0.09 -0.04 1.87 1.64 2x41A1 LYS 640 HB3 -0.14 -0.14 0.24 -0.04 1.79 1.72 2x41A1 LYS 640 HG2 -0.24 -0.08 -0.11 -0.04 1.46 0.99 2x41A1 LYS 640 HG3 -0.31 0.29 0.13 -0.04 1.46 1.53 2x41A1 LYS 640 HD2 -1.07 0.02 0.03 -0.04 1.69 0.63 2x41A1 LYS 640 HD3 -0.36 -0.12 0.00 -0.04 1.68 1.16 2x41A1 LYS 640 HE2 -0.41 -0.08 0.01 -0.04 2.99 2.47 2x41A1 LYS 640 HE3 -0.24 -0.08 -0.00 -0.04 2.99 2.63 2x41A1 ALA 641 H -0.05 0.19 0.04 -0.55 8.40 8.03 2x41A1 ALA 641 HA -0.64 0.03 0.53 -0.75 4.34 3.51 2x41A1 ALA 641 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 2x41A1 PRO 642 HA -0.21 0.05 0.47 -0.51 4.44 4.24 2x41A1 PRO 642 HB2 -0.18 -0.05 -0.10 -0.04 2.28 1.91 2x41A1 PRO 642 HB3 -0.19 -0.06 0.14 -0.04 2.02 1.86 2x41A1 PRO 642 HG2 -0.38 0.08 -0.23 -0.04 2.03 1.45 2x41A1 PRO 642 HG3 -0.51 0.26 -0.24 -0.04 2.03 1.50 2x41A1 PRO 642 HD2 -0.73 0.07 0.03 -0.04 3.68 3.02 2x41A1 PRO 642 HD3 -1.93 0.09 0.05 -0.04 3.65 1.82 2x41A1 LYS 643 H -0.10 0.07 0.14 -0.55 8.42 7.98 2x41A1 LYS 643 HA -0.05 0.16 0.38 -0.75 4.32 4.05 2x41A1 LYS 643 HB2 -0.05 -0.09 0.12 -0.04 1.87 1.81 2x41A1 LYS 643 HB3 -0.03 0.03 -0.07 -0.04 1.79 1.69 2x41A1 LYS 643 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.42 2x41A1 LYS 643 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 2x41A1 LYS 643 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 2x41A1 LYS 643 HD3 -0.05 0.10 -0.07 -0.04 1.68 1.61 2x41A1 LYS 643 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.90 2x41A1 LYS 643 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.88 2x41A1 GLY 644 H -0.06 -0.02 -0.11 -0.55 8.43 7.70 2x41A1 GLY 644 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 2x41A1 GLY 644 HA3 -0.03 0.02 0.17 -0.51 4.01 3.66 2x41A1 LYS 645 H -0.00 0.07 0.21 -0.55 8.42 8.15 2x41A1 LYS 645 HA 0.00 0.14 0.61 -0.75 4.32 4.32 2x41A1 LYS 645 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2x41A1 LYS 645 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2x41A1 LYS 645 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 2x41A1 LYS 645 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.30 2x41A1 LYS 645 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2x41A1 LYS 645 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2x41A1 LYS 645 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2x41A1 LYS 645 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2x41A1 ILE 646 H 0.01 0.16 0.18 -0.55 8.25 8.05 2x41A1 ILE 646 HA 0.02 0.14 0.97 -0.75 4.18 4.56 2x41A1 ILE 646 HB 0.01 -0.08 -0.08 -0.04 1.89 1.70 2x41A1 ILE 646 HG12 0.04 0.23 0.04 -0.04 1.49 1.76 2x41A1 ILE 646 HG13 0.02 -0.05 0.12 -0.04 1.21 1.26 2x41A1 ILE 646 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 2x41A1 ILE 646 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.78 2x41A1 ASP 647 H 0.05 0.03 0.14 -0.55 8.40 8.08 2x41A1 ASP 647 HA 0.06 0.11 0.53 -0.75 4.63 4.58 2x41A1 ASP 647 HB2 0.18 0.04 0.02 -0.04 2.71 2.91 2x41A1 ASP 647 HB3 0.09 0.00 0.11 -0.04 2.70 2.86 2x41A1 LYS 648 H 0.09 0.29 0.22 -0.55 8.42 8.46 2x41A1 LYS 648 HA 0.07 0.05 0.69 -0.75 4.32 4.37 2x41A1 LYS 648 HB2 0.02 0.09 -0.08 -0.04 1.87 1.86 2x41A1 LYS 648 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 2x41A1 LYS 648 HG2 0.05 -0.03 -0.23 -0.04 1.46 1.21 2x41A1 LYS 648 HG3 0.03 0.23 -0.39 -0.04 1.46 1.29 2x41A1 LYS 648 HD2 -0.02 0.09 -0.14 -0.04 1.69 1.59 2x41A1 LYS 648 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.61 2x41A1 LYS 648 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.88 2x41A1 LYS 648 HE3 0.06 -0.14 -0.04 -0.04 2.99 2.83 2x41A1 PRO 649 HA 0.28 0.04 0.50 -0.51 4.44 4.74 2x41A1 PRO 649 HB2 0.09 0.10 -0.04 -0.04 2.28 2.39 2x41A1 PRO 649 HB3 0.10 -0.02 0.20 -0.04 2.02 2.26 2x41A1 PRO 649 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 2x41A1 PRO 649 HG3 -0.18 -0.01 0.02 -0.04 2.03 1.81 2x41A1 PRO 649 HD2 0.04 0.16 0.15 -0.04 3.68 3.99 2x41A1 PRO 649 HD3 -0.05 0.07 0.16 -0.04 3.65 3.78 2x41A1 PHE 650 H 0.20 0.08 0.20 -0.55 8.34 8.26 2x41A1 PHE 650 HA -0.02 0.10 0.43 -0.75 4.62 4.37 2x41A1 PHE 650 HB2 -0.07 0.07 -0.07 -0.04 3.15 3.04 2x41A1 PHE 650 HB3 0.01 -0.12 0.02 -0.04 3.06 2.93 2x41A1 PHE 650 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.10 2x41A1 PHE 650 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2x41A1 PHE 650 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.19 2x41A1 GLN 651 H 0.26 0.14 -0.09 -0.55 8.47 8.22 2x41A1 GLN 651 HA 0.04 0.26 0.55 -0.75 4.36 4.45 2x41A1 GLN 651 HB2 0.17 -0.04 -0.18 -0.04 2.15 2.06 2x41A1 GLN 651 HB3 -0.05 0.10 -0.33 -0.04 2.02 1.69 2x41A1 GLN 651 HG2 0.42 -0.10 -0.13 -0.04 2.40 2.54 2x41A1 GLN 651 HG3 0.33 -0.08 -0.43 -0.04 2.39 2.17 2x41A1 GLN 651 HE21 -0.17 0.46 0.05 -0.04 6.97 7.27 2x41A1 GLN 651 HE22 0.03 -0.15 -0.08 -0.04 7.69 7.45 2x41A1 GLU 652 H 0.24 0.57 0.23 -0.55 8.60 9.09 2x41A1 GLU 652 HA 0.42 0.03 0.84 -0.75 4.29 4.83 2x41A1 GLU 652 HB2 0.17 0.07 0.07 -0.04 2.09 2.37 2x41A1 GLU 652 HB3 0.17 0.03 0.08 -0.04 1.99 2.23 2x41A1 GLU 652 HG2 0.10 0.03 -0.12 -0.04 2.34 2.31 2x41A1 GLU 652 HG3 0.12 0.01 -0.35 -0.04 2.34 2.09 2x41A1 LEU 653 H 0.54 0.06 0.12 -0.55 8.37 8.55 2x41A1 LEU 653 HA -0.10 0.14 0.59 -0.75 4.35 4.22 2x41A1 LEU 653 HB2 0.25 -0.03 0.07 -0.04 1.64 1.89 2x41A1 LEU 653 HB3 0.25 -0.11 0.12 -0.04 1.64 1.86 2x41A1 LEU 653 HG 0.18 0.04 -0.28 -0.04 1.64 1.55 2x41A1 LEU 653 HD13 -0.23 0.05 -0.07 -0.04 0.93 0.65 2x41A1 LEU 653 HD23 0.37 -0.04 -0.12 -0.04 0.89 1.06 2x41A1 LYS 654 H 0.05 0.57 0.47 -0.55 8.42 8.95 2x41A1 LYS 654 HA 0.08 0.19 0.97 -0.75 4.32 4.81 2x41A1 LYS 654 HB2 0.08 -0.02 -0.01 -0.04 1.87 1.88 2x41A1 LYS 654 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 2x41A1 LYS 654 HG2 0.13 0.09 -0.22 -0.04 1.46 1.42 2x41A1 LYS 654 HG3 0.11 -0.04 -0.10 -0.04 1.46 1.39 2x41A1 LYS 654 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2x41A1 LYS 654 HD3 0.09 0.08 -0.00 -0.04 1.68 1.81 2x41A1 LYS 654 HE2 0.14 -0.13 -0.09 -0.04 2.99 2.87 2x41A1 LYS 654 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.04 2x41A1 ALA 655 H 0.08 0.33 0.34 -0.55 8.40 8.60 2x41A1 ALA 655 HA 0.05 0.16 0.55 -0.75 4.34 4.34 2x41A1 ALA 655 HB3 0.01 0.02 -0.06 -0.04 1.41 1.35 2x41A1 PHE 656 H -0.21 0.35 0.22 -0.55 8.34 8.14 2x41A1 PHE 656 HA 0.12 0.11 0.59 -0.75 4.62 4.69 2x41A1 PHE 656 HB2 0.32 0.18 0.18 -0.04 3.15 3.79 2x41A1 PHE 656 HB3 0.31 -0.03 -0.02 -0.04 3.06 3.28 2x41A1 PHE 656 HD2 0.21 0.04 -0.31 -0.04 7.28 7.18 2x41A1 PHE 656 HE2 -0.01 0.02 -0.24 -0.04 7.38 7.11 2x41A1 PHE 656 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.01 2x41A1 HIS 657 H 0.33 0.70 0.39 -0.55 8.41 9.29 2x41A1 HIS 657 HA -0.00 0.09 0.84 -0.75 4.63 4.80 2x41A1 HIS 657 HB2 -0.02 0.01 -0.32 -0.04 3.26 2.89 2x41A1 HIS 657 HB3 0.05 -0.04 -0.07 -0.04 3.20 3.09 2x41A1 HIS 657 HD2 -0.07 -0.02 -0.30 -0.04 6.97 6.53 2x41A1 HIS 657 HE1 -0.08 0.00 0.02 -0.04 7.75 7.65 2x41A1 LYS 658 H -0.62 0.17 0.21 -0.55 8.42 7.63 2x41A1 LYS 658 HA -0.08 0.31 0.91 -0.75 4.32 4.71 2x41A1 LYS 658 HB2 0.05 0.17 -0.02 -0.04 1.87 2.02 2x41A1 LYS 658 HB3 -0.08 -0.17 0.12 -0.04 1.79 1.62 2x41A1 LYS 658 HG2 -0.07 0.11 -0.17 -0.04 1.46 1.30 2x41A1 LYS 658 HG3 -0.07 -0.01 -0.22 -0.04 1.46 1.13 2x41A1 LYS 658 HD2 0.07 0.28 -0.08 -0.04 1.69 1.91 2x41A1 LYS 658 HD3 0.01 -0.19 -0.08 -0.04 1.68 1.37 2x41A1 LYS 658 HE2 -0.01 -0.15 -0.08 -0.04 2.99 2.70 2x41A1 LYS 658 HE3 -0.03 0.10 -0.09 -0.04 2.99 2.92 2x41A1 THR 659 H -0.10 0.50 0.23 -0.55 8.28 8.36 2x41A1 THR 659 HA 0.02 -0.02 0.37 -0.75 4.39 4.01 2x41A1 THR 659 HB -0.06 0.01 0.14 -0.04 4.32 4.37 2x41A1 THR 659 HG23 -0.12 0.07 0.10 -0.04 1.22 1.23 2x41A1 ARG 660 H 0.00 0.02 0.12 -0.55 8.46 8.05 2x41A1 ARG 660 HA -0.01 0.10 0.52 -0.75 4.34 4.19 2x41A1 ARG 660 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 2x41A1 ARG 660 HB3 0.00 -0.01 0.12 -0.04 1.80 1.87 2x41A1 ARG 660 HG2 0.01 -0.07 -0.11 -0.04 1.67 1.46 2x41A1 ARG 660 HG3 0.02 0.12 -0.65 -0.04 1.67 1.12 2x41A1 ARG 660 HD2 0.01 0.04 -0.07 -0.04 3.22 3.17 2x41A1 ARG 660 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2x41A1 LEU 661 H 0.02 0.09 0.05 -0.55 8.37 7.99 2x41A1 LEU 661 HA 0.05 0.12 0.40 -0.75 4.35 4.17 2x41A1 LEU 661 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 2x41A1 LEU 661 HB3 0.03 -0.05 0.12 -0.04 1.64 1.70 2x41A1 LEU 661 HG 0.05 -0.01 -0.34 -0.04 1.64 1.29 2x41A1 LEU 661 HD13 0.06 0.01 -0.21 -0.04 0.93 0.75 2x41A1 LEU 661 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2x41A1 LEU 662 H 0.10 0.57 0.13 -0.55 8.37 8.62 2x41A1 LEU 662 HA 0.05 0.04 0.65 -0.75 4.35 4.34 2x41A1 LEU 662 HB2 0.20 0.10 0.15 -0.04 1.64 2.05 2x41A1 LEU 662 HB3 0.09 0.08 -0.03 -0.04 1.64 1.74 2x41A1 LEU 662 HG 0.05 0.16 -0.14 -0.04 1.64 1.67 2x41A1 LEU 662 HD13 0.09 -0.00 -0.11 -0.04 0.93 0.87 2x41A1 LEU 662 HD23 0.03 -0.03 -0.29 -0.04 0.89 0.55 2x41A1 ASN 663 H 0.03 0.10 0.15 -0.55 8.53 8.27 2x41A1 ASN 663 HA 0.03 0.08 0.62 -0.75 4.76 4.73 2x41A1 ASN 663 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 2x41A1 ASN 663 HB3 0.01 0.10 0.07 -0.04 2.79 2.93 2x41A1 ASN 663 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2x41A1 ASN 663 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 2x41A1 PRO 664 HA -0.02 0.07 0.35 -0.51 4.44 4.33 2x41A1 PRO 664 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 2x41A1 PRO 664 HB3 -0.02 0.31 0.09 -0.04 2.02 2.35 2x41A1 PRO 664 HG2 -0.00 0.08 -0.10 -0.04 2.03 1.96 2x41A1 PRO 664 HG3 -0.02 -0.05 -0.52 -0.04 2.03 1.41 2x41A1 PRO 664 HD2 0.01 0.06 0.11 -0.04 3.68 3.82 2x41A1 PRO 664 HD3 0.01 0.08 -0.10 -0.04 3.65 3.59 2x41A1 GLY 665 H -0.01 0.74 0.34 -0.55 8.43 8.95 2x41A1 GLY 665 HA2 0.00 -0.02 0.37 -0.51 4.01 3.86 2x41A1 GLY 665 HA3 0.00 0.06 0.57 -0.51 4.01 4.14 2x41A1 GLU 666 H 0.02 0.56 -0.35 -0.55 8.60 8.29 2x41A1 GLU 666 HA 0.02 0.04 0.62 -0.75 4.29 4.22 2x41A1 GLU 666 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 2x41A1 GLU 666 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2x41A1 GLU 666 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.31 2x41A1 GLU 666 HG3 0.02 0.10 -0.12 -0.04 2.34 2.30 2x41A1 SER 667 H 0.01 0.15 0.25 -0.55 8.46 8.33 2x41A1 SER 667 HA 0.03 0.32 1.08 -0.75 4.49 5.16 2x41A1 SER 667 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 2x41A1 SER 667 HB3 0.02 -0.00 -0.11 -0.04 3.93 3.80 2x41A1 GLU 668 H -0.02 0.51 0.33 -0.55 8.60 8.87 2x41A1 GLU 668 HA -0.03 0.10 0.73 -0.75 4.29 4.34 2x41A1 GLU 668 HB2 -0.00 0.06 -0.07 -0.04 2.09 2.04 2x41A1 GLU 668 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 2x41A1 GLU 668 HG2 -0.05 0.04 -0.36 -0.04 2.34 1.92 2x41A1 GLU 668 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 2x41A1 GLU 669 H -0.06 0.16 0.15 -0.55 8.60 8.30 2x41A1 GLU 669 HA -0.13 0.20 0.97 -0.75 4.29 4.58 2x41A1 GLU 669 HB2 -0.06 -0.04 0.05 -0.04 2.09 2.00 2x41A1 GLU 669 HB3 -0.08 -0.02 0.13 -0.04 1.99 1.97 2x41A1 GLU 669 HG2 -0.13 0.02 -0.24 -0.04 2.34 1.96 2x41A1 GLU 669 HG3 -0.10 0.08 -0.03 -0.04 2.34 2.25 2x41A1 VAL 670 H -0.38 0.80 0.42 -0.55 8.24 8.53 2x41A1 VAL 670 HA -0.52 0.12 0.80 -0.75 4.13 3.77 2x41A1 VAL 670 HB -1.36 -0.04 0.05 -0.04 2.12 0.73 2x41A1 VAL 670 HG13 -0.88 -0.00 -0.21 -0.04 0.97 -0.17 2x41A1 VAL 670 HG23 -0.43 0.02 -0.16 -0.04 0.95 0.34 2x41A1 VAL 671 H -0.34 0.23 0.13 -0.55 8.24 7.71 2x41A1 VAL 671 HA -0.20 0.26 1.02 -0.75 4.13 4.46 2x41A1 VAL 671 HB -0.12 -0.01 0.12 -0.04 2.12 2.07 2x41A1 VAL 671 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.67 2x41A1 VAL 671 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.55 2x41A1 LEU 672 H -0.11 0.74 0.27 -0.55 8.37 8.73 2x41A1 LEU 672 HA -0.08 0.18 1.01 -0.75 4.35 4.71 2x41A1 LEU 672 HB2 -0.00 0.00 0.03 -0.04 1.64 1.63 2x41A1 LEU 672 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.54 2x41A1 LEU 672 HG -0.17 -0.09 -0.44 -0.04 1.64 0.89 2x41A1 LEU 672 HD13 0.10 -0.02 -0.29 -0.04 0.93 0.68 2x41A1 LEU 672 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2x41A1 GLU 673 H -0.06 0.23 0.19 -0.55 8.60 8.41 2x41A1 GLU 673 HA -0.05 0.34 1.14 -0.75 4.29 4.97 2x41A1 GLU 673 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 2x41A1 GLU 673 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.80 2x41A1 GLU 673 HG2 -0.05 0.02 -0.16 -0.04 2.34 2.11 2x41A1 GLU 673 HG3 -0.06 -0.01 -0.26 -0.04 2.34 1.96 2x41A1 ILE 674 H -0.04 0.68 0.28 -0.55 8.25 8.62 2x41A1 ILE 674 HA -0.05 0.26 0.95 -0.75 4.18 4.59 2x41A1 ILE 674 HB -0.05 -0.09 0.07 -0.04 1.89 1.78 2x41A1 ILE 674 HG12 -0.02 0.18 -0.19 -0.04 1.49 1.42 2x41A1 ILE 674 HG13 -0.03 -0.10 -0.57 -0.04 1.21 0.48 2x41A1 ILE 674 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 2x41A1 ILE 674 HD13 0.02 -0.03 -0.24 -0.04 0.88 0.59 2x41A1 PRO 675 HA -0.01 0.17 0.65 -0.51 4.44 4.74 2x41A1 PRO 675 HB2 -0.09 -0.09 0.04 -0.04 2.28 2.10 2x41A1 PRO 675 HB3 -0.06 0.09 0.13 -0.04 2.02 2.14 2x41A1 PRO 675 HG2 -0.10 -0.04 0.12 -0.04 2.03 1.97 2x41A1 PRO 675 HG3 -0.09 0.13 0.09 -0.04 2.03 2.11 2x41A1 PRO 675 HD2 -0.06 0.17 0.28 -0.04 3.68 4.03 2x41A1 PRO 675 HD3 -0.06 0.20 0.08 -0.04 3.65 3.82 2x41A1 VAL 676 H 0.06 0.60 0.24 -0.55 8.24 8.59 2x41A1 VAL 676 HA 0.11 0.06 0.16 -0.75 4.13 3.70 2x41A1 VAL 676 HB 0.36 -0.09 -0.16 -0.04 2.12 2.20 2x41A1 VAL 676 HG13 0.17 0.06 0.09 -0.04 0.97 1.25 2x41A1 VAL 676 HG23 0.26 0.01 -0.12 -0.04 0.95 1.07 2x41A1 ARG 677 H -0.07 0.09 -0.28 -0.55 8.46 7.65 2x41A1 ARG 677 HA -0.28 0.04 0.29 -0.75 4.34 3.63 2x41A1 ARG 677 HB2 -0.55 0.00 0.03 -0.04 1.90 1.34 2x41A1 ARG 677 HB3 -0.31 0.01 -0.03 -0.04 1.80 1.43 2x41A1 ARG 677 HG2 -0.59 0.02 -0.27 -0.04 1.67 0.79 2x41A1 ARG 677 HG3 -1.11 -0.03 -0.05 -0.04 1.67 0.44 2x41A1 ARG 677 HD2 -0.38 -0.00 -0.06 -0.04 3.22 2.74 2x41A1 ARG 677 HD3 -0.42 0.04 -0.12 -0.04 3.22 2.68 2x41A1 ASP 678 H -0.12 0.40 -0.32 -0.55 8.40 7.81 2x41A1 ASP 678 HA -0.20 0.05 0.35 -0.75 4.63 4.07 2x41A1 ASP 678 HB2 -0.06 0.13 0.01 -0.04 2.71 2.75 2x41A1 ASP 678 HB3 -0.06 0.00 0.09 -0.04 2.70 2.69 2x41A1 LEU 679 H 0.00 0.44 -0.61 -0.55 8.37 7.65 2x41A1 LEU 679 HA 0.10 0.09 0.52 -0.75 4.35 4.31 2x41A1 LEU 679 HB2 0.04 0.16 0.03 -0.04 1.64 1.83 2x41A1 LEU 679 HB3 0.06 -0.07 0.03 -0.04 1.64 1.61 2x41A1 LEU 679 HG -0.02 0.04 -0.14 -0.04 1.64 1.48 2x41A1 LEU 679 HD13 -0.28 -0.03 -0.12 -0.04 0.93 0.46 2x41A1 LEU 679 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 2x41A1 ALA 680 H 0.08 0.38 -0.33 -0.55 8.40 7.98 2x41A1 ALA 680 HA 0.30 0.11 0.22 -0.75 4.34 4.22 2x41A1 ALA 680 HB3 0.43 -0.05 -0.12 -0.04 1.41 1.63 2x41A1 SER 681 H 0.31 0.52 0.38 -0.55 8.46 9.12 2x41A1 SER 681 HA 0.35 0.18 0.75 -0.75 4.49 5.02 2x41A1 SER 681 HB2 0.13 -0.02 0.11 -0.04 3.95 4.13 2x41A1 SER 681 HB3 0.10 -0.03 0.05 -0.04 3.93 4.01 2x41A1 PHE 682 H 0.01 0.19 0.12 -0.55 8.34 8.10 2x41A1 PHE 682 HA -0.39 0.30 0.90 -0.75 4.62 4.68 2x41A1 PHE 682 HB2 -1.83 0.10 -0.08 -0.04 3.15 1.30 2x41A1 PHE 682 HB3 -0.52 -0.05 0.13 -0.04 3.06 2.59 2x41A1 PHE 682 HD2 -0.99 -0.01 -0.29 -0.04 7.28 5.95 2x41A1 PHE 682 HE2 -0.13 0.09 -0.28 -0.04 7.38 7.03 2x41A1 PHE 682 HZ -0.02 0.18 -0.35 -0.04 7.32 7.08 2x41A1 ASN 683 H -0.55 0.60 0.26 -0.55 8.53 8.31 2x41A1 ASN 683 HA -0.13 0.20 0.57 -0.75 4.76 4.64 2x41A1 ASN 683 HB2 -0.11 0.04 0.17 -0.04 2.88 2.94 2x41A1 ASN 683 HB3 -0.11 0.08 0.06 -0.04 2.79 2.78 2x41A1 ASN 683 HD21 -0.10 -0.00 -0.02 -0.04 7.03 6.87 2x41A1 ASN 683 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.68 2x41A1 GLY 684 H -0.97 0.12 -0.51 -0.55 8.43 6.52 2x41A1 GLY 684 HA2 0.09 -0.09 0.25 -0.51 4.01 3.75 2x41A1 GLY 684 HA3 -0.10 0.23 0.79 -0.51 4.01 4.42 2x41A1 GLU 685 H -0.56 -0.05 -0.30 -0.55 8.60 7.15 2x41A1 GLU 685 HA -0.05 0.23 0.91 -0.75 4.29 4.62 2x41A1 GLU 685 HB2 -0.13 0.00 -0.02 -0.04 2.09 1.90 2x41A1 GLU 685 HB3 -0.05 0.04 0.01 -0.04 1.99 1.96 2x41A1 GLU 685 HG2 -0.14 -0.07 -0.27 -0.04 2.34 1.83 2x41A1 GLU 685 HG3 -0.08 0.03 -0.07 -0.04 2.34 2.19 2x41A1 GLU 686 H -0.53 -0.02 0.13 -0.55 8.60 7.63 2x41A1 GLU 686 HA 0.03 0.30 1.00 -0.75 4.29 4.87 2x41A1 GLU 686 HB2 -0.04 -0.05 -0.12 -0.04 2.09 1.84 2x41A1 GLU 686 HB3 0.10 0.12 -0.11 -0.04 1.99 2.06 2x41A1 GLU 686 HG2 0.04 0.13 -0.25 -0.04 2.34 2.22 2x41A1 GLU 686 HG3 -0.06 -0.17 -0.35 -0.04 2.34 1.71 2x41A1 TRP 687 H 0.50 0.60 0.28 -0.55 7.97 8.80 2x41A1 TRP 687 HA 0.25 0.15 0.73 -0.75 4.62 5.00 2x41A1 TRP 687 HB2 0.38 0.06 0.18 -0.04 3.23 3.81 2x41A1 TRP 687 HB3 0.30 0.04 -0.07 -0.04 3.23 3.46 2x41A1 TRP 687 HD1 0.31 0.07 -0.08 -0.04 7.22 7.49 2x41A1 TRP 687 HE1 0.14 -0.01 -0.10 -0.04 10.20 10.19 2x41A1 TRP 687 HE3 0.20 -0.02 -0.50 -0.04 7.59 7.23 2x41A1 TRP 687 HZ2 0.04 0.02 -0.12 -0.04 7.44 7.34 2x41A1 TRP 687 HZ3 0.12 0.18 -0.19 -0.04 7.13 7.20 2x41A1 TRP 687 HH2 0.06 0.09 -0.28 -0.04 7.19 7.02 2x41A1 VAL 688 H 0.35 0.76 0.37 -0.55 8.24 9.17 2x41A1 VAL 688 HA 0.21 0.29 1.10 -0.75 4.13 4.98 2x41A1 VAL 688 HB 0.10 -0.01 0.11 -0.04 2.12 2.28 2x41A1 VAL 688 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.73 2x41A1 VAL 688 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.67 2x41A1 VAL 689 H 0.22 0.72 0.23 -0.55 8.24 8.87 2x41A1 VAL 689 HA 0.24 0.20 0.85 -0.75 4.13 4.67 2x41A1 VAL 689 HB 0.22 -0.11 0.18 -0.04 2.12 2.36 2x41A1 VAL 689 HG13 0.12 0.03 -0.18 -0.04 0.97 0.89 2x41A1 VAL 689 HG23 0.32 0.02 -0.21 -0.04 0.95 1.03 2x41A1 GLU 690 H 0.20 0.22 -0.02 -0.55 8.60 8.46 2x41A1 GLU 690 HA 0.09 -0.04 0.43 -0.75 4.29 4.02 2x41A1 GLU 690 HB2 0.06 0.08 0.02 -0.04 2.09 2.21 2x41A1 GLU 690 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 2x41A1 GLU 690 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.27 2x41A1 GLU 690 HG3 0.09 0.05 -0.04 -0.04 2.34 2.39 2x41A1 ALA 691 H 0.07 -0.00 0.11 -0.55 8.40 8.03 2x41A1 ALA 691 HA 0.13 0.13 0.41 -0.75 4.34 4.24 2x41A1 ALA 691 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.36 2x41A1 GLY 692 H 0.09 0.49 0.29 -0.55 8.43 8.75 2x41A1 GLY 692 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 2x41A1 GLY 692 HA3 -0.04 0.20 0.86 -0.51 4.01 4.53 2x41A1 GLU 693 H -0.09 0.12 0.17 -0.55 8.60 8.26 2x41A1 GLU 693 HA -0.06 0.19 0.93 -0.75 4.29 4.59 2x41A1 GLU 693 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 2x41A1 GLU 693 HB3 -0.08 -0.03 0.14 -0.04 1.99 1.98 2x41A1 GLU 693 HG2 -0.09 0.06 -0.28 -0.04 2.34 1.99 2x41A1 GLU 693 HG3 -0.06 0.06 -0.01 -0.04 2.34 2.29 2x41A1 TYR 694 H -0.28 0.59 0.40 -0.55 8.29 8.45 2x41A1 TYR 694 HA -0.26 0.31 0.92 -0.75 4.56 4.77 2x41A1 TYR 694 HB2 -1.91 -0.10 -0.01 -0.04 3.06 1.00 2x41A1 TYR 694 HB3 -0.45 0.03 -0.12 -0.04 2.98 2.40 2x41A1 TYR 694 HD2 -0.26 -0.00 -0.19 -0.04 7.15 6.66 2x41A1 TYR 694 HE2 -0.05 0.09 -0.12 -0.04 6.85 6.73 2x41A1 GLU 695 H -0.08 0.62 0.30 -0.55 8.60 8.90 2x41A1 GLU 695 HA 0.01 0.23 1.19 -0.75 4.29 4.96 2x41A1 GLU 695 HB2 -0.06 -0.01 0.02 -0.04 2.09 2.00 2x41A1 GLU 695 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 2x41A1 GLU 695 HG2 0.02 0.03 -0.31 -0.04 2.34 2.04 2x41A1 GLU 695 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 2x41A1 VAL 696 H 0.12 0.75 0.29 -0.55 8.24 8.85 2x41A1 VAL 696 HA 0.16 0.21 0.90 -0.75 4.13 4.64 2x41A1 VAL 696 HB 0.14 -0.10 0.00 -0.04 2.12 2.12 2x41A1 VAL 696 HG13 0.10 -0.00 -0.26 -0.04 0.97 0.76 2x41A1 VAL 696 HG23 0.31 0.00 -0.25 -0.04 0.95 0.97 2x41A1 ARG 697 H 0.14 0.77 0.26 -0.55 8.46 9.08 2x41A1 ARG 697 HA 0.06 0.26 1.03 -0.75 4.34 4.94 2x41A1 ARG 697 HB2 0.19 -0.04 0.11 -0.04 1.90 2.11 2x41A1 ARG 697 HB3 0.10 -0.02 -0.05 -0.04 1.80 1.79 2x41A1 ARG 697 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 2x41A1 ARG 697 HG3 0.06 -0.06 -0.55 -0.04 1.67 1.07 2x41A1 ARG 697 HD2 -0.06 0.02 -0.12 -0.04 3.22 3.01 2x41A1 ARG 697 HD3 0.05 -0.04 -0.20 -0.04 3.22 2.99 2x41A1 VAL 698 H -0.01 0.79 0.27 -0.55 8.24 8.74 2x41A1 VAL 698 HA -0.02 0.28 1.00 -0.75 4.13 4.64 2x41A1 VAL 698 HB -0.20 -0.11 0.16 -0.04 2.12 1.93 2x41A1 VAL 698 HG13 -0.62 0.01 -0.20 -0.04 0.97 0.12 2x41A1 VAL 698 HG23 -0.17 0.01 -0.21 -0.04 0.95 0.54 2x41A1 GLY 699 H 0.05 0.78 0.40 -0.55 8.43 9.12 2x41A1 GLY 699 HA2 -0.16 0.05 1.16 -0.51 4.01 4.55 2x41A1 GLY 699 HA3 0.04 0.15 0.24 -0.51 4.01 3.94 2x41A1 ALA 700 H -0.20 0.63 0.39 -0.55 8.40 8.67 2x41A1 ALA 700 HA -0.09 0.25 0.90 -0.75 4.34 4.65 2x41A1 ALA 700 HB3 -0.14 -0.00 0.17 -0.04 1.41 1.40 2x41A1 SER 701 H -0.05 0.18 0.09 -0.55 8.46 8.13 2x41A1 SER 701 HA -0.09 0.30 0.11 -0.75 4.49 4.06 2x41A1 SER 701 HB2 0.06 -0.00 -0.30 -0.04 3.95 3.66 2x41A1 SER 701 HB3 -0.01 0.25 -0.09 -0.04 3.93 4.03 2x41A1 SER 702 H 0.05 0.59 0.09 -0.55 8.46 8.64 2x41A1 SER 702 HA -0.59 0.09 0.28 -0.75 4.49 3.52 2x41A1 SER 702 HB2 -0.28 -0.02 0.02 -0.04 3.95 3.63 2x41A1 SER 702 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 2x41A1 ARG 703 H -0.01 0.01 -0.49 -0.55 8.46 7.42 2x41A1 ARG 703 HA -0.04 0.26 0.83 -0.75 4.34 4.63 2x41A1 ARG 703 HB2 -0.00 -0.01 -0.07 -0.04 1.90 1.78 2x41A1 ARG 703 HB3 -0.03 0.06 0.08 -0.04 1.80 1.87 2x41A1 ARG 703 HG2 -0.04 0.13 -0.27 -0.04 1.67 1.45 2x41A1 ARG 703 HG3 0.00 -0.15 -0.26 -0.04 1.67 1.22 2x41A1 ARG 703 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.04 2x41A1 ARG 703 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.15 2x41A1 ASN 704 H -0.02 0.16 -0.38 -0.55 8.53 7.74 2x41A1 ASN 704 HA -0.03 0.26 0.82 -0.75 4.76 5.06 2x41A1 ASN 704 HB2 0.01 0.02 -0.10 -0.04 2.88 2.77 2x41A1 ASN 704 HB3 -0.05 -0.13 0.11 -0.04 2.79 2.68 2x41A1 ASN 704 HD21 -0.02 0.04 0.01 -0.04 7.03 7.01 2x41A1 ASN 704 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69 2x41A1 ILE 705 H -0.03 0.22 -0.22 -0.55 8.25 7.67 2x41A1 ILE 705 HA -0.06 0.04 0.46 -0.75 4.18 3.86 2x41A1 ILE 705 HB -0.00 0.01 -0.01 -0.04 1.89 1.85 2x41A1 ILE 705 HG12 -0.00 -0.03 -0.20 -0.04 1.49 1.21 2x41A1 ILE 705 HG13 0.04 0.02 -0.13 -0.04 1.21 1.11 2x41A1 ILE 705 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.60 2x41A1 ILE 705 HD13 0.01 0.02 -0.32 -0.04 0.88 0.54 2x41A1 LYS 706 H -0.21 0.73 0.58 -0.55 8.42 8.95 2x41A1 LYS 706 HA -0.14 0.12 0.66 -0.75 4.32 4.20 2x41A1 LYS 706 HB2 -0.68 0.05 0.10 -0.04 1.87 1.30 2x41A1 LYS 706 HB3 -0.29 -0.06 0.06 -0.04 1.79 1.46 2x41A1 LYS 706 HG2 -0.54 -0.00 0.05 -0.04 1.46 0.93 2x41A1 LYS 706 HG3 -1.28 -0.00 -0.00 -0.04 1.46 0.13 2x41A1 LYS 706 HD2 -0.14 -0.03 0.07 -0.04 1.69 1.55 2x41A1 LYS 706 HD3 -0.16 0.04 -0.18 -0.04 1.68 1.34 2x41A1 LYS 706 HE2 -0.14 -0.02 -0.00 -0.04 2.99 2.78 2x41A1 LYS 706 HE3 -0.11 0.04 0.05 -0.04 2.99 2.93 2x41A1 LEU 707 H -0.10 0.42 0.27 -0.55 8.37 8.40 2x41A1 LEU 707 HA -0.01 0.19 0.87 -0.75 4.35 4.64 2x41A1 LEU 707 HB2 -0.07 -0.06 0.00 -0.04 1.64 1.47 2x41A1 LEU 707 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2x41A1 LEU 707 HG 0.04 -0.06 -0.59 -0.04 1.64 0.98 2x41A1 LEU 707 HD13 0.07 -0.03 -0.22 -0.04 0.93 0.72 2x41A1 LEU 707 HD23 0.06 0.06 -0.06 -0.04 0.89 0.91 2x41A1 LYS 708 H 0.02 0.24 0.18 -0.55 8.42 8.30 2x41A1 LYS 708 HA 0.03 0.44 1.11 -0.75 4.32 5.14 2x41A1 LYS 708 HB2 0.02 -0.04 0.06 -0.04 1.87 1.86 2x41A1 LYS 708 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2x41A1 LYS 708 HG2 0.03 0.05 -0.05 -0.04 1.46 1.44 2x41A1 LYS 708 HG3 0.01 -0.08 -0.47 -0.04 1.46 0.88 2x41A1 LYS 708 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 2x41A1 LYS 708 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2x41A1 LYS 708 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 2x41A1 LYS 708 HE3 0.01 0.04 -0.13 -0.04 2.99 2.87 2x41A1 GLY 709 H 0.06 0.63 0.39 -0.55 8.43 8.96 2x41A1 GLY 709 HA2 0.06 0.12 0.60 -0.51 4.01 4.27 2x41A1 GLY 709 HA3 0.08 0.01 0.36 -0.51 4.01 3.95 2x41A1 THR 710 H 0.09 0.23 0.24 -0.55 8.28 8.29 2x41A1 THR 710 HA 0.07 0.29 1.14 -0.75 4.39 5.14 2x41A1 THR 710 HB -0.02 0.11 0.13 -0.04 4.32 4.50 2x41A1 THR 710 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 2x41A1 PHE 711 H -0.17 0.57 0.32 -0.55 8.34 8.50 2x41A1 PHE 711 HA 0.05 0.12 0.38 -0.75 4.62 4.41 2x41A1 PHE 711 HB2 0.04 -0.05 0.09 -0.04 3.15 3.20 2x41A1 PHE 711 HB3 0.03 0.06 -0.10 -0.04 3.06 3.01 2x41A1 PHE 711 HD2 -0.23 0.01 -0.33 -0.04 7.28 6.68 2x41A1 PHE 711 HE2 -0.57 0.02 -0.26 -0.04 7.38 6.52 2x41A1 PHE 711 HZ -0.45 0.06 -0.18 -0.04 7.32 6.71 2x41A1 SER 712 H 0.26 0.21 0.16 -0.55 8.46 8.54 2x41A1 SER 712 HA -0.04 0.33 1.12 -0.75 4.49 5.15 2x41A1 SER 712 HB2 0.05 -0.01 -0.17 -0.04 3.95 3.78 2x41A1 SER 712 HB3 0.11 -0.03 0.01 -0.04 3.93 3.97 2x41A1 VAL 713 H 0.06 0.68 0.26 -0.55 8.24 8.69 2x41A1 VAL 713 HA 0.21 0.09 0.89 -0.75 4.13 4.56 2x41A1 VAL 713 HB 0.14 0.10 0.15 -0.04 2.12 2.46 2x41A1 VAL 713 HG13 0.14 -0.03 -0.28 -0.04 0.97 0.76 2x41A1 VAL 713 HG23 -0.46 -0.00 -0.13 -0.04 0.95 0.32 2x41A1 GLY 714 H 0.20 0.18 0.08 -0.55 8.43 8.34 2x41A1 GLY 714 HA2 0.08 0.08 0.42 -0.51 4.01 4.08 2x41A1 GLY 714 HA3 0.09 0.04 0.28 -0.51 4.01 3.91 2x41A1 GLU 715 H 0.12 0.12 -0.08 -0.55 8.60 8.21 2x41A1 GLU 715 HA 0.05 0.15 0.96 -0.75 4.29 4.70 2x41A1 GLU 715 HB2 0.05 -0.04 -0.12 -0.04 2.09 1.94 2x41A1 GLU 715 HB3 0.07 0.00 0.04 -0.04 1.99 2.06 2x41A1 GLU 715 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 2x41A1 GLU 715 HG3 0.03 0.23 -0.12 -0.04 2.34 2.43 2x41A1 GLU 716 H 0.05 0.09 0.11 -0.55 8.60 8.30 2x41A1 GLU 716 HA 0.08 0.25 0.48 -0.75 4.29 4.35 2x41A1 GLU 716 HB2 0.04 -0.10 0.14 -0.04 2.09 2.13 2x41A1 GLU 716 HB3 0.02 -0.03 0.09 -0.04 1.99 2.04 2x41A1 GLU 716 HG2 0.02 -0.01 -0.37 -0.04 2.34 1.94 2x41A1 GLU 716 HG3 0.06 0.16 -0.08 -0.04 2.34 2.43 2x41A1 ARG 717 H 0.07 0.52 0.32 -0.55 8.46 8.82 2x41A1 ARG 717 HA -0.11 0.16 0.94 -0.75 4.34 4.57 2x41A1 ARG 717 HB2 0.12 -0.01 0.12 -0.04 1.90 2.10 2x41A1 ARG 717 HB3 -0.25 -0.00 -0.08 -0.04 1.80 1.43 2x41A1 ARG 717 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 2x41A1 ARG 717 HG3 0.07 0.10 -0.15 -0.04 1.67 1.64 2x41A1 ARG 717 HD2 0.22 0.01 -0.01 -0.04 3.22 3.39 2x41A1 ARG 717 HD3 0.35 -0.05 -0.05 -0.04 3.22 3.42 2x41A1 ARG 718 H -0.32 0.23 0.16 -0.55 8.46 7.98 2x41A1 ARG 718 HA -0.05 0.32 1.08 -0.75 4.34 4.94 2x41A1 ARG 718 HB2 -0.08 -0.01 0.02 -0.04 1.90 1.79 2x41A1 ARG 718 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 2x41A1 ARG 718 HG2 0.00 0.04 -0.20 -0.04 1.67 1.48 2x41A1 ARG 718 HG3 -0.04 -0.05 -0.39 -0.04 1.67 1.14 2x41A1 ARG 718 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.05 2x41A1 ARG 718 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 2x41A1 PHE 719 H 0.27 0.68 0.24 -0.55 8.34 8.98 2x41A1 PHE 719 HA 0.13 0.15 0.90 -0.75 4.62 5.05 2x41A1 PHE 719 HB2 0.30 -0.08 0.08 -0.04 3.15 3.41 2x41A1 PHE 719 HB3 0.16 0.08 -0.04 -0.04 3.06 3.21 2x41A1 PHE 719 HD2 0.13 0.03 -0.15 -0.04 7.28 7.25 2x41A1 PHE 719 HE2 0.06 0.01 -0.15 -0.04 7.38 7.26 2x41A1 PHE 719 HZ 0.05 -0.03 -0.13 -0.04 7.32 7.18 2x41A1 LYS 720 H 0.21 0.18 0.10 -0.55 8.42 8.35 2x41A1 LYS 720 HA 0.25 0.10 0.76 -0.75 4.32 4.67 2x41A1 LYS 720 HB2 0.12 -0.07 0.06 -0.04 1.87 1.93 2x41A1 LYS 720 HB3 0.14 0.02 0.12 -0.04 1.79 2.02 2x41A1 LYS 720 HG2 0.11 -0.02 -0.04 -0.04 1.46 1.46 2x41A1 LYS 720 HG3 0.16 0.20 -0.10 -0.04 1.46 1.68 2x41A1 LYS 720 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.74 2x41A1 LYS 720 HD3 0.11 0.02 0.01 -0.04 1.68 1.78 2x41A1 LYS 720 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.93 2x41A1 LYS 720 HE3 0.06 0.00 -0.03 -0.04 2.99 2.99 2x41A1 PRO 721 HA 0.36 0.12 0.14 -0.51 4.44 4.55 2x41A1 PRO 721 HB2 0.22 0.02 0.04 -0.04 2.28 2.52 2x41A1 PRO 721 HB3 0.28 0.02 0.02 -0.04 2.02 2.30 2x41A1 PRO 721 HG2 0.43 0.05 0.04 -0.04 2.03 2.51 2x41A1 PRO 721 HG3 0.55 -0.03 0.01 -0.04 2.03 2.53 2x41A1 PRO 721 HD2 0.26 0.14 0.25 -0.04 3.68 4.28 2x41A1 PRO 721 HD3 0.38 0.08 0.43 -0.04 3.65 4.50