============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 17 1.000 40.073 -3.868 42.337 -99.200 -91.000 PHE 44 1.000 29.978 9.994 51.923 -99.200 -91.000 HIS 45 0.900 26.909 7.204 54.950 -99.200 -91.000 TYR 57 0.840 29.654 19.852 43.827 -99.200 -91.000 TYR 59 0.840 34.466 12.801 51.492 -99.200 -91.000 PHE 70 1.000 28.783 10.030 42.780 -99.200 -91.000 TYR 71 0.840 26.440 6.758 40.290 -99.200 -91.000 TYR 85 0.840 18.774 18.489 41.014 -99.200 -91.000 TYR 96 0.840 32.383 22.888 37.367 -99.200 -91.000 HIS 98 0.900 37.551 31.188 42.675 -99.200 -91.000 PHE 100 1.000 39.818 21.517 36.408 -99.200 -91.000 PHE 107 1.000 34.584 20.707 29.763 -99.200 -91.000 HIS 115 0.900 38.635 21.056 12.474 -99.200 -91.000 TRP 123 1.040 32.556 9.919 26.510 -99.200 -91.000 TRP6 123 1.020 33.133 11.383 28.281 -99.200 -91.000 HIS 127 0.900 25.373 0.726 23.441 -99.200 -91.000 TYR 148 0.840 33.623 29.462 36.457 -99.200 -91.000 TYR 159 0.840 19.538 11.097 32.326 -99.200 -91.000 PHE 189 1.000 42.093 31.168 40.073 -99.200 -91.000 TYR 190 0.840 34.730 31.468 31.656 -99.200 -91.000 TYR 193 0.840 39.547 34.164 29.945 -99.200 -91.000 TYR 202 0.840 24.199 29.081 20.154 -99.200 -91.000 PHE 209 1.000 26.015 18.129 21.084 -99.200 -91.000 TYR 216 0.840 28.713 7.882 21.517 -99.200 -91.000 PHE 224 1.000 19.309 20.787 22.787 -99.200 -91.000 PHE 227 1.000 21.346 24.679 24.986 -99.200 -91.000 HIS 230 0.900 15.169 33.214 19.577 -99.200 -91.000 PHE 233 1.000 9.885 28.231 24.627 -99.200 -91.000 PHE 235 1.000 19.594 25.844 19.391 -99.200 -91.000 TYR 239 0.840 18.622 20.619 16.490 -99.200 -91.000 TYR 243 0.840 19.327 15.143 15.219 -99.200 -91.000 PHE 246 1.000 14.150 15.250 28.075 -99.200 -91.000 HIS 275 0.900 -9.210 24.225 38.506 -99.200 -91.000 PHE 279 1.000 1.859 29.303 34.353 -99.200 -91.000 TRP 310 1.040 -6.061 35.600 32.794 -99.200 -91.000 TRP6 310 1.020 -6.505 37.733 31.862 -99.200 -91.000 PHE 311 1.000 2.855 41.261 36.365 -99.200 -91.000 TYR 314 0.840 9.843 43.727 29.047 -99.200 -91.000 TYR 328 0.840 7.210 28.681 20.833 -99.200 -91.000 PHE 332 1.000 -0.981 29.399 27.067 -99.200 -91.000 HIS 334 0.900 -6.206 35.222 28.584 -99.200 -91.000 PHE 344 1.000 1.959 37.368 40.357 -99.200 -91.000 PHE 366 1.000 4.515 33.703 43.641 -99.200 -91.000 PHE 383 1.000 2.475 23.946 42.626 -99.200 -91.000 TYR 400 0.840 3.216 25.013 54.070 -99.200 -91.000 PHE 409 1.000 6.032 26.702 49.148 -99.200 -91.000 PHE 415 1.000 12.120 27.104 50.804 -99.200 -91.000 PHE 426 1.000 0.249 23.206 57.613 -99.200 -91.000 TYR 435 0.840 9.712 14.122 43.389 -99.200 -91.000 PHE 437 1.000 16.460 14.782 35.472 -99.200 -91.000 HIS 451 0.900 11.578 11.258 15.765 -99.200 -91.000 PHE 457 1.000 8.653 15.363 28.439 -99.200 -91.000 TYR 479 0.840 5.271 17.721 43.275 -99.200 -91.000 TYR 499 0.840 1.550 7.600 25.892 -99.200 -91.000 TYR 501 0.840 7.205 -1.712 23.704 -99.200 -91.000 PHE 506 1.000 9.617 2.694 16.069 -99.200 -91.000 TYR 508 0.840 13.863 -7.075 16.842 -99.200 -91.000 TYR 517 0.840 12.223 -4.103 28.399 -99.200 -91.000 TRP 523 1.040 25.393 0.346 36.798 -99.200 -91.000 TRP6 523 1.020 25.867 1.692 38.685 -99.200 -91.000 TYR 527 0.840 32.689 -2.318 45.265 -99.200 -91.000 TYR 535 0.840 35.337 -22.736 30.983 -99.200 -91.000 TRP 537 1.040 37.902 -26.834 27.672 -99.200 -91.000 TRP6 537 1.020 39.181 -26.839 25.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pj4A1 LYS 22 HA 0.01 -0.06 0.15 -0.75 4.32 3.66 1pj4A1 LYS 22 HB2 0.01 -0.02 0.05 -0.04 1.87 1.88 1pj4A1 LYS 22 HB3 0.01 0.01 -0.03 -0.04 1.79 1.73 1pj4A1 LYS 22 HG2 0.00 -0.01 0.14 -0.04 1.46 1.55 1pj4A1 LYS 22 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1pj4A1 LYS 22 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1pj4A1 LYS 22 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1pj4A1 LYS 22 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1pj4A1 LYS 22 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1pj4A1 GLU 23 H 0.01 0.30 0.13 -0.55 8.60 8.49 1pj4A1 GLU 23 HA -0.01 0.14 1.00 -0.75 4.29 4.67 1pj4A1 GLU 23 HB2 -0.00 -0.02 -0.14 -0.04 2.09 1.89 1pj4A1 GLU 23 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.93 1pj4A1 GLU 23 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 1pj4A1 GLU 23 HG3 -0.01 0.22 0.00 -0.04 2.34 2.51 1pj4A1 LYS 24 H -0.02 0.11 0.18 -0.55 8.42 8.14 1pj4A1 LYS 24 HA -0.04 0.24 0.91 -0.75 4.32 4.68 1pj4A1 LYS 24 HB2 -0.05 0.18 0.14 -0.04 1.87 2.10 1pj4A1 LYS 24 HB3 -0.03 0.01 -0.07 -0.04 1.79 1.66 1pj4A1 LYS 24 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 1pj4A1 LYS 24 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.23 1pj4A1 LYS 24 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 1pj4A1 LYS 24 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 1pj4A1 LYS 24 HE2 -0.04 0.08 -0.19 -0.04 2.99 2.80 1pj4A1 LYS 24 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1pj4A1 GLY 25 H -0.08 0.71 0.29 -0.55 8.43 8.81 1pj4A1 GLY 25 HA2 -0.07 0.24 0.40 -0.51 4.01 4.07 1pj4A1 GLY 25 HA3 -0.05 -0.02 0.56 -0.51 4.01 3.99 1pj4A1 LYS 26 H -0.04 0.08 0.20 -0.55 8.42 8.10 1pj4A1 LYS 26 HA -0.04 0.04 0.35 -0.75 4.32 3.91 1pj4A1 LYS 26 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.94 1pj4A1 LYS 26 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1pj4A1 LYS 26 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1pj4A1 LYS 26 HG3 -0.01 0.08 -0.13 -0.04 1.46 1.36 1pj4A1 LYS 26 HD2 -0.02 0.04 0.09 -0.04 1.69 1.76 1pj4A1 LYS 26 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.64 1pj4A1 LYS 26 HE2 -0.00 0.06 0.02 -0.04 2.99 3.03 1pj4A1 LYS 26 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1pj4A1 PRO 27 HA -0.01 0.04 0.39 -0.51 4.44 4.34 1pj4A1 PRO 27 HB2 -0.01 0.07 -0.12 -0.04 2.28 2.18 1pj4A1 PRO 27 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1pj4A1 PRO 27 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1pj4A1 PRO 27 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.99 1pj4A1 PRO 27 HD2 -0.03 0.33 -0.19 -0.04 3.68 3.75 1pj4A1 PRO 27 HD3 -0.02 -0.06 0.08 -0.04 3.65 3.61 1pj4A1 LEU 28 H -0.02 0.60 -0.48 -0.55 8.37 7.92 1pj4A1 LEU 28 HA 0.04 -0.01 0.21 -0.75 4.35 3.84 1pj4A1 LEU 28 HB2 -0.08 0.15 0.01 -0.04 1.64 1.69 1pj4A1 LEU 28 HB3 0.08 -0.08 0.03 -0.04 1.64 1.63 1pj4A1 LEU 28 HG -0.02 -0.04 -0.21 -0.04 1.64 1.33 1pj4A1 LEU 28 HD13 -0.07 0.01 0.13 -0.04 0.93 0.96 1pj4A1 LEU 28 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 1pj4A1 LEU 30 HA 0.01 -0.08 0.26 -0.75 4.35 3.79 1pj4A1 LEU 30 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 1pj4A1 LEU 30 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1pj4A1 LEU 30 HG -0.00 0.15 -0.07 -0.04 1.64 1.69 1pj4A1 LEU 30 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1pj4A1 LEU 30 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 1pj4A1 ASN 31 H 0.02 0.40 -0.71 -0.55 8.53 7.70 1pj4A1 ASN 31 HA -0.02 0.16 0.83 -0.75 4.76 4.98 1pj4A1 ASN 31 HB2 -0.01 0.06 0.06 -0.04 2.88 2.94 1pj4A1 ASN 31 HB3 0.02 0.06 0.16 -0.04 2.79 2.99 1pj4A1 ASN 31 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 1pj4A1 ASN 31 HD22 -0.00 0.08 -0.00 -0.04 7.74 7.78 1pj4A1 PRO 32 HA 0.02 0.38 0.23 -0.51 4.44 4.55 1pj4A1 PRO 32 HB2 -0.02 -0.01 -0.24 -0.04 2.28 1.96 1pj4A1 PRO 32 HB3 -0.04 0.09 -0.81 -0.04 2.02 1.23 1pj4A1 PRO 32 HG2 -0.03 -0.10 0.04 -0.04 2.03 1.90 1pj4A1 PRO 32 HG3 -0.05 0.08 0.08 -0.04 2.03 2.09 1pj4A1 PRO 32 HD2 -0.03 0.01 0.32 -0.04 3.68 3.93 1pj4A1 PRO 32 HD3 -0.03 0.39 0.22 -0.04 3.65 4.19 1pj4A1 ARG 33 H 0.01 0.10 -0.39 -0.55 8.46 7.63 1pj4A1 ARG 33 HA 0.09 -0.01 0.44 -0.75 4.34 4.10 1pj4A1 ARG 33 HB2 0.01 0.00 0.07 -0.04 1.90 1.93 1pj4A1 ARG 33 HB3 0.03 0.05 0.01 -0.04 1.80 1.85 1pj4A1 ARG 33 HG2 0.04 0.02 -0.02 -0.04 1.67 1.66 1pj4A1 ARG 33 HG3 0.10 0.00 0.03 -0.04 1.67 1.76 1pj4A1 ARG 33 HD2 0.00 -0.09 0.00 -0.04 3.22 3.09 1pj4A1 ARG 33 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1pj4A1 THR 34 H 0.06 0.24 -0.10 -0.55 8.28 7.92 1pj4A1 THR 34 HA 0.08 0.12 0.87 -0.75 4.39 4.71 1pj4A1 THR 34 HB 0.14 -0.05 0.07 -0.04 4.32 4.45 1pj4A1 THR 34 HG23 0.07 -0.03 -0.05 -0.04 1.22 1.16 1pj4A1 ASN 35 H 0.07 0.46 0.12 -0.55 8.53 8.62 1pj4A1 ASN 35 HA 0.18 -0.02 0.46 -0.75 4.76 4.62 1pj4A1 ASN 35 HB2 0.08 0.16 0.13 -0.04 2.88 3.21 1pj4A1 ASN 35 HB3 0.04 0.13 0.22 -0.04 2.79 3.14 1pj4A1 ASN 35 HD21 0.04 -0.15 -0.12 -0.04 7.03 6.75 1pj4A1 ASN 35 HD22 0.03 0.50 -0.06 -0.04 7.74 8.17 1pj4A1 LYS 36 H -0.90 0.13 0.19 -0.55 8.42 7.28 1pj4A1 LYS 36 HA -0.38 0.14 0.82 -0.75 4.32 4.15 1pj4A1 LYS 36 HB2 -1.75 0.01 -0.16 -0.04 1.87 -0.07 1pj4A1 LYS 36 HB3 -1.17 -0.09 -0.14 -0.04 1.79 0.35 1pj4A1 LYS 36 HG2 -0.76 -0.04 -0.10 -0.04 1.46 0.52 1pj4A1 LYS 36 HG3 -0.90 0.25 -0.03 -0.04 1.46 0.74 1pj4A1 LYS 36 HD2 -0.80 -0.07 -0.17 -0.04 1.69 0.62 1pj4A1 LYS 36 HD3 -0.90 -0.08 -0.10 -0.04 1.68 0.56 1pj4A1 LYS 36 HE2 -0.17 0.03 0.04 -0.04 2.99 2.85 1pj4A1 LYS 36 HE3 -0.16 0.04 0.03 -0.04 2.99 2.86 1pj4A1 GLY 37 H -0.06 0.06 -0.11 -0.55 8.43 7.78 1pj4A1 GLY 37 HA2 0.06 0.07 0.20 -0.51 4.01 3.84 1pj4A1 GLY 37 HA3 -0.01 0.11 0.30 -0.51 4.01 3.90 1pj4A1 ALA 39 HA -0.05 0.16 0.27 -0.75 4.34 3.96 1pj4A1 ALA 39 HB3 -0.31 -0.04 -0.05 -0.04 1.41 0.97 1pj4A1 PHE 40 H -0.02 0.50 0.90 -0.55 8.34 9.17 1pj4A1 PHE 40 HA -0.12 -0.04 0.51 -0.75 4.62 4.21 1pj4A1 PHE 40 HB2 -0.06 0.10 0.18 -0.04 3.15 3.34 1pj4A1 PHE 40 HB3 -0.05 -0.06 -0.04 -0.04 3.06 2.87 1pj4A1 PHE 40 HD2 -0.06 0.08 0.05 -0.04 7.28 7.30 1pj4A1 PHE 40 HE2 -0.04 0.02 0.03 -0.04 7.38 7.35 1pj4A1 PHE 40 HZ -0.03 0.21 -0.03 -0.04 7.32 7.42 1pj4A1 THR 41 H 0.08 0.06 0.23 -0.55 8.28 8.09 1pj4A1 THR 41 HA 0.03 0.16 0.38 -0.75 4.39 4.20 1pj4A1 THR 41 HB 0.02 -0.10 0.17 -0.04 4.32 4.37 1pj4A1 THR 41 HG23 0.02 0.05 0.11 -0.04 1.22 1.36 1pj4A1 LEU 42 H 0.02 0.14 0.16 -0.55 8.37 8.15 1pj4A1 LEU 42 HA 0.01 0.17 0.36 -0.75 4.35 4.14 1pj4A1 LEU 42 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1pj4A1 LEU 42 HB3 0.01 -0.07 0.14 -0.04 1.64 1.67 1pj4A1 LEU 42 HG -0.00 -0.02 -0.15 -0.04 1.64 1.43 1pj4A1 LEU 42 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1pj4A1 LEU 42 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 1pj4A1 GLN 43 H 0.01 0.05 -0.09 -0.55 8.47 7.90 1pj4A1 GLN 43 HA -0.00 0.07 0.37 -0.75 4.36 4.05 1pj4A1 GLN 43 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 1pj4A1 GLN 43 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1pj4A1 GLN 43 HG2 0.00 0.08 -0.05 -0.04 2.40 2.39 1pj4A1 GLN 43 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 1pj4A1 GLN 43 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1pj4A1 GLN 43 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1pj4A1 GLU 44 H 0.03 -0.03 -0.34 -0.55 8.60 7.71 1pj4A1 GLU 44 HA 0.01 0.10 0.37 -0.75 4.29 4.00 1pj4A1 GLU 44 HB2 0.11 0.08 0.06 -0.04 2.09 2.30 1pj4A1 GLU 44 HB3 0.10 0.11 -0.01 -0.04 1.99 2.15 1pj4A1 GLU 44 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35 1pj4A1 GLU 44 HG3 0.05 -0.13 0.07 -0.04 2.34 2.29 1pj4A1 ARG 45 H -0.02 0.47 -0.26 -0.55 8.46 8.10 1pj4A1 ARG 45 HA -0.20 0.04 0.26 -0.75 4.34 3.69 1pj4A1 ARG 45 HB2 -0.04 0.04 0.03 -0.04 1.90 1.89 1pj4A1 ARG 45 HB3 -0.08 -0.15 -0.29 -0.04 1.80 1.24 1pj4A1 ARG 45 HG2 -0.10 -0.02 -0.13 -0.04 1.67 1.37 1pj4A1 ARG 45 HG3 0.02 0.34 -0.20 -0.04 1.67 1.79 1pj4A1 ARG 45 HD2 -0.00 -0.12 -0.15 -0.04 3.22 2.91 1pj4A1 ARG 45 HD3 -0.01 -0.06 -0.17 -0.04 3.22 2.94 1pj4A1 GLN 46 H -0.03 0.53 -0.15 -0.55 8.47 8.26 1pj4A1 GLN 46 HA -0.04 -0.06 0.34 -0.75 4.36 3.85 1pj4A1 GLN 46 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 1pj4A1 GLN 46 HB3 -0.03 -0.06 0.12 -0.04 2.02 2.02 1pj4A1 GLN 46 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 1pj4A1 GLN 46 HG3 -0.02 0.29 0.07 -0.04 2.39 2.69 1pj4A1 GLN 46 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 1pj4A1 GLN 46 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 1pj4A1 LEU 48 HA -0.06 -0.08 0.32 -0.75 4.35 3.78 1pj4A1 LEU 48 HB2 -0.17 0.02 0.05 -0.04 1.64 1.50 1pj4A1 LEU 48 HB3 -0.10 -0.08 0.21 -0.04 1.64 1.62 1pj4A1 LEU 48 HG -0.04 0.04 0.18 -0.04 1.64 1.78 1pj4A1 LEU 48 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1pj4A1 LEU 48 HD23 -0.02 0.01 0.09 -0.04 0.89 0.93 1pj4A1 GLY 49 H -0.07 0.38 -0.67 -0.55 8.43 7.52 1pj4A1 GLY 49 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.79 1pj4A1 GLY 49 HA3 -0.06 -0.03 0.52 -0.51 4.01 3.92 1pj4A1 LEU 50 H -0.12 0.81 0.06 -0.55 8.37 8.58 1pj4A1 LEU 50 HA -0.12 0.20 0.89 -0.75 4.35 4.57 1pj4A1 LEU 50 HB2 -0.25 -0.06 -0.03 -0.04 1.64 1.26 1pj4A1 LEU 50 HB3 -0.24 -0.05 0.02 -0.04 1.64 1.32 1pj4A1 LEU 50 HG -0.30 0.08 -0.33 -0.04 1.64 1.05 1pj4A1 LEU 50 HD13 -1.07 -0.01 -0.11 -0.04 0.93 -0.30 1pj4A1 LEU 50 HD23 -0.21 0.05 -0.27 -0.04 0.89 0.42 1pj4A1 GLN 51 H -0.07 0.21 -0.10 -0.55 8.47 7.96 1pj4A1 GLN 51 HA -0.04 0.03 0.34 -0.75 4.36 3.94 1pj4A1 GLN 51 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1pj4A1 GLN 51 HB3 -0.03 0.00 -0.10 -0.04 2.02 1.85 1pj4A1 GLN 51 HG2 -0.04 -0.01 -0.27 -0.04 2.40 2.05 1pj4A1 GLN 51 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.27 1pj4A1 GLN 51 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1pj4A1 GLN 51 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.58 1pj4A1 GLY 52 H -0.02 0.19 0.17 -0.55 8.43 8.22 1pj4A1 GLY 52 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.84 1pj4A1 GLY 52 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 1pj4A1 LEU 53 H -0.04 0.51 -0.39 -0.55 8.37 7.90 1pj4A1 LEU 53 HA -0.02 0.08 0.63 -0.75 4.35 4.29 1pj4A1 LEU 53 HB2 -0.05 0.12 0.03 -0.04 1.64 1.69 1pj4A1 LEU 53 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 1pj4A1 LEU 53 HG -0.04 0.05 -0.20 -0.04 1.64 1.40 1pj4A1 LEU 53 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.88 1pj4A1 LEU 53 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1pj4A1 LEU 54 H -0.02 0.01 -0.13 -0.55 8.37 7.69 1pj4A1 LEU 54 HA 0.02 0.18 0.81 -0.75 4.35 4.60 1pj4A1 LEU 54 HB2 0.01 -0.09 -0.02 -0.04 1.64 1.50 1pj4A1 LEU 54 HB3 0.04 0.13 0.00 -0.04 1.64 1.78 1pj4A1 LEU 54 HG 0.01 -0.02 -0.30 -0.04 1.64 1.28 1pj4A1 LEU 54 HD13 0.10 0.00 -0.04 -0.04 0.93 0.94 1pj4A1 LEU 54 HD23 0.09 -0.01 0.05 -0.04 0.89 0.98 1pj4A1 PRO 55 HA 0.01 0.08 0.43 -0.51 4.44 4.45 1pj4A1 PRO 55 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1pj4A1 PRO 55 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1pj4A1 PRO 55 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1pj4A1 PRO 55 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1pj4A1 PRO 55 HD2 0.03 0.13 0.16 -0.04 3.68 3.96 1pj4A1 PRO 55 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 1pj4A1 PRO 56 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1pj4A1 PRO 56 HB2 0.01 -0.03 0.03 -0.04 2.28 2.24 1pj4A1 PRO 56 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 1pj4A1 PRO 56 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 1pj4A1 PRO 56 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1pj4A1 PRO 56 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1pj4A1 PRO 56 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 1pj4A1 LYS 57 H 0.01 0.00 -0.38 -0.55 8.42 7.50 1pj4A1 LYS 57 HA 0.01 -0.05 0.34 -0.75 4.32 3.87 1pj4A1 LYS 57 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1pj4A1 LYS 57 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1pj4A1 LYS 57 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.28 1pj4A1 LYS 57 HG3 0.02 0.03 -0.57 -0.04 1.46 0.90 1pj4A1 LYS 57 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 1pj4A1 LYS 57 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1pj4A1 LYS 57 HE2 0.02 0.07 -0.14 -0.04 2.99 2.90 1pj4A1 LYS 57 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1pj4A1 ILE 58 H 0.02 0.08 0.14 -0.55 8.25 7.93 1pj4A1 ILE 58 HA 0.02 0.30 0.73 -0.75 4.18 4.48 1pj4A1 ILE 58 HB 0.02 -0.10 0.18 -0.04 1.89 1.94 1pj4A1 ILE 58 HG12 0.02 0.09 0.01 -0.04 1.49 1.56 1pj4A1 ILE 58 HG13 0.02 -0.16 0.05 -0.04 1.21 1.08 1pj4A1 ILE 58 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 1pj4A1 ILE 58 HD13 0.03 0.03 -0.09 -0.04 0.88 0.80 1pj4A1 GLU 59 H 0.02 0.33 0.04 -0.55 8.60 8.45 1pj4A1 GLU 59 HA 0.03 0.11 0.90 -0.75 4.29 4.58 1pj4A1 GLU 59 HB2 0.03 0.16 0.02 -0.04 2.09 2.26 1pj4A1 GLU 59 HB3 0.04 -0.11 0.11 -0.04 1.99 1.99 1pj4A1 GLU 59 HG2 0.03 -0.05 -0.23 -0.04 2.34 2.05 1pj4A1 GLU 59 HG3 0.03 0.11 -0.22 -0.04 2.34 2.22 1pj4A1 THR 60 H 0.04 0.04 0.21 -0.55 8.28 8.02 1pj4A1 THR 60 HA 0.07 0.30 0.83 -0.75 4.39 4.83 1pj4A1 THR 60 HB 0.04 -0.10 0.17 -0.04 4.32 4.39 1pj4A1 THR 60 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 1pj4A1 GLN 61 H 0.10 0.22 0.20 -0.55 8.47 8.44 1pj4A1 GLN 61 HA 0.12 0.19 0.48 -0.75 4.36 4.40 1pj4A1 GLN 61 HB2 -0.10 0.05 0.18 -0.04 2.15 2.24 1pj4A1 GLN 61 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1pj4A1 GLN 61 HG2 -0.16 -0.04 0.00 -0.04 2.40 2.16 1pj4A1 GLN 61 HG3 -0.38 0.07 0.05 -0.04 2.39 2.08 1pj4A1 GLN 61 HE21 -0.66 0.62 0.11 -0.04 6.97 7.00 1pj4A1 GLN 61 HE22 -1.60 -0.05 -0.06 -0.04 7.69 5.94 1pj4A1 ASP 62 H 0.02 0.08 -0.10 -0.55 8.40 7.84 1pj4A1 ASP 62 HA 0.02 0.13 0.36 -0.75 4.63 4.39 1pj4A1 ASP 62 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 1pj4A1 ASP 62 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 1pj4A1 ILE 63 H 0.04 0.07 -0.32 -0.55 8.25 7.50 1pj4A1 ILE 63 HA 0.04 0.07 0.46 -0.75 4.18 4.01 1pj4A1 ILE 63 HB 0.04 0.07 0.16 -0.04 1.89 2.13 1pj4A1 ILE 63 HG12 0.03 -0.10 0.06 -0.04 1.49 1.43 1pj4A1 ILE 63 HG13 0.03 0.04 0.07 -0.04 1.21 1.31 1pj4A1 ILE 63 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1pj4A1 ILE 63 HD13 0.03 0.02 -0.00 -0.04 0.88 0.88 1pj4A1 GLN 64 H 0.06 0.36 -0.14 -0.55 8.47 8.20 1pj4A1 GLN 64 HA 0.06 0.04 0.47 -0.75 4.36 4.18 1pj4A1 GLN 64 HB2 0.06 0.07 0.20 -0.04 2.15 2.44 1pj4A1 GLN 64 HB3 0.05 0.01 0.02 -0.04 2.02 2.07 1pj4A1 GLN 64 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 1pj4A1 GLN 64 HG3 0.07 -0.01 0.03 -0.04 2.39 2.44 1pj4A1 GLN 64 HE21 0.02 0.59 0.12 -0.04 6.97 7.65 1pj4A1 GLN 64 HE22 0.03 -0.14 0.07 -0.04 7.69 7.61 1pj4A1 ALA 65 H 0.04 0.54 -0.17 -0.55 8.40 8.25 1pj4A1 ALA 65 HA 0.00 0.07 0.43 -0.75 4.34 4.08 1pj4A1 ALA 65 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 1pj4A1 LEU 66 H 0.09 0.44 -0.17 -0.55 8.37 8.18 1pj4A1 LEU 66 HA 0.18 -0.00 0.38 -0.75 4.35 4.15 1pj4A1 LEU 66 HB2 0.07 0.10 0.23 -0.04 1.64 2.00 1pj4A1 LEU 66 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 1pj4A1 LEU 66 HG 0.07 0.00 0.04 -0.04 1.64 1.71 1pj4A1 LEU 66 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 1pj4A1 LEU 66 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1pj4A1 ARG 67 H 0.08 0.46 -0.24 -0.55 8.46 8.20 1pj4A1 ARG 67 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 1pj4A1 ARG 67 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 1pj4A1 ARG 67 HB3 0.09 0.19 0.15 -0.04 1.80 2.19 1pj4A1 ARG 67 HG2 0.10 0.02 -0.22 -0.04 1.67 1.53 1pj4A1 ARG 67 HG3 0.05 -0.06 0.03 -0.04 1.67 1.65 1pj4A1 ARG 67 HD2 0.08 0.04 -0.01 -0.04 3.22 3.29 1pj4A1 ARG 67 HD3 0.07 0.00 -0.04 -0.04 3.22 3.22 1pj4A1 PHE 68 H 0.17 0.41 -0.26 -0.55 8.34 8.10 1pj4A1 PHE 68 HA 0.11 0.03 0.38 -0.75 4.62 4.39 1pj4A1 PHE 68 HB2 -0.12 0.02 0.09 -0.04 3.15 3.09 1pj4A1 PHE 68 HB3 -0.25 0.17 0.22 -0.04 3.06 3.16 1pj4A1 PHE 68 HD2 -0.77 0.02 -0.08 -0.04 7.28 6.42 1pj4A1 PHE 68 HE2 -0.31 0.01 -0.10 -0.04 7.38 6.94 1pj4A1 PHE 68 HZ -0.06 -0.00 -0.07 -0.04 7.32 7.14 1pj4A1 HIS 69 H 0.02 0.56 0.02 -0.55 8.41 8.47 1pj4A1 HIS 69 HA -0.28 0.03 0.40 -0.75 4.63 4.02 1pj4A1 HIS 69 HB2 0.05 0.03 0.09 -0.04 3.26 3.39 1pj4A1 HIS 69 HB3 0.01 -0.04 0.02 -0.04 3.20 3.15 1pj4A1 HIS 69 HD2 0.17 -0.01 -0.03 -0.04 6.97 7.06 1pj4A1 HIS 69 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1pj4A1 ARG 70 H 0.04 0.51 -0.35 -0.55 8.46 8.10 1pj4A1 ARG 70 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1pj4A1 ARG 70 HB2 0.03 0.31 0.20 -0.04 1.90 2.41 1pj4A1 ARG 70 HB3 -0.00 0.03 0.04 -0.04 1.80 1.82 1pj4A1 ARG 70 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 1pj4A1 ARG 70 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 1pj4A1 ARG 70 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 1pj4A1 ARG 70 HD3 0.04 0.10 -0.01 -0.04 3.22 3.31 1pj4A1 ASN 71 H -0.06 0.53 -0.06 -0.55 8.53 8.39 1pj4A1 ASN 71 HA -0.10 -0.01 0.43 -0.75 4.76 4.33 1pj4A1 ASN 71 HB2 -0.04 0.11 0.13 -0.04 2.88 3.03 1pj4A1 ASN 71 HB3 -0.31 -0.03 -0.02 -0.04 2.79 2.38 1pj4A1 ASN 71 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 1pj4A1 ASN 71 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 1pj4A1 LEU 72 H -0.30 0.62 -0.13 -0.55 8.37 8.01 1pj4A1 LEU 72 HA -0.12 0.02 0.35 -0.75 4.35 3.85 1pj4A1 LEU 72 HB2 -0.88 0.05 0.04 -0.04 1.64 0.80 1pj4A1 LEU 72 HB3 -0.25 0.02 0.05 -0.04 1.64 1.41 1pj4A1 LEU 72 HG -0.01 0.02 -0.08 -0.04 1.64 1.52 1pj4A1 LEU 72 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 1pj4A1 LEU 72 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.86 1pj4A1 LYS 73 H -0.08 0.49 -0.28 -0.55 8.42 8.00 1pj4A1 LYS 73 HA -0.02 -0.04 0.34 -0.75 4.32 3.86 1pj4A1 LYS 73 HB2 -0.01 0.06 0.14 -0.04 1.87 2.03 1pj4A1 LYS 73 HB3 -0.03 0.17 0.13 -0.04 1.79 2.02 1pj4A1 LYS 73 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1pj4A1 LYS 73 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1pj4A1 LYS 73 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1pj4A1 LYS 73 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1pj4A1 LYS 73 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1pj4A1 LYS 73 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1pj4A1 LYS 74 H -0.06 0.29 -0.37 -0.55 8.42 7.73 1pj4A1 LYS 74 HA -0.03 0.03 0.36 -0.75 4.32 3.92 1pj4A1 LYS 74 HB2 -0.07 0.15 0.11 -0.04 1.87 2.02 1pj4A1 LYS 74 HB3 -0.04 -0.09 0.09 -0.04 1.79 1.71 1pj4A1 LYS 74 HG2 -0.03 -0.09 -0.00 -0.04 1.46 1.29 1pj4A1 LYS 74 HG3 -0.04 0.07 0.02 -0.04 1.46 1.47 1pj4A1 LYS 74 HD2 -0.06 0.06 0.01 -0.04 1.69 1.66 1pj4A1 LYS 74 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.52 1pj4A1 LYS 74 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1pj4A1 LYS 74 HE3 -0.03 0.12 -0.05 -0.04 2.99 3.00 1pj4A1 THR 76 HA 0.00 0.01 0.17 -0.75 4.39 3.82 1pj4A1 THR 76 HB 0.00 -0.07 -0.02 -0.04 4.32 4.19 1pj4A1 THR 76 HG23 -0.00 0.03 0.05 -0.04 1.22 1.25 1pj4A1 SER 77 H 0.01 0.09 0.13 -0.55 8.46 8.15 1pj4A1 SER 77 HA 0.02 0.18 0.62 -0.75 4.49 4.56 1pj4A1 SER 77 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 1pj4A1 SER 77 HB3 0.01 0.05 0.12 -0.04 3.93 4.08 1pj4A1 PRO 78 HA 0.07 0.17 0.45 -0.51 4.44 4.63 1pj4A1 PRO 78 HB2 0.03 -0.05 0.12 -0.04 2.28 2.33 1pj4A1 PRO 78 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 1pj4A1 PRO 78 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 1pj4A1 PRO 78 HG3 0.04 0.15 0.10 -0.04 2.03 2.28 1pj4A1 PRO 78 HD2 0.02 0.01 0.24 -0.04 3.68 3.92 1pj4A1 PRO 78 HD3 0.03 0.23 0.29 -0.04 3.65 4.16 1pj4A1 LEU 79 H 0.03 0.11 -0.10 -0.55 8.37 7.87 1pj4A1 LEU 79 HA 0.06 0.11 0.36 -0.75 4.35 4.13 1pj4A1 LEU 79 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1pj4A1 LEU 79 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1pj4A1 LEU 79 HG 0.04 0.06 -0.23 -0.04 1.64 1.47 1pj4A1 LEU 79 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 1pj4A1 LEU 79 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1pj4A1 GLU 80 H 0.05 0.08 -0.39 -0.55 8.60 7.79 1pj4A1 GLU 80 HA 0.06 0.07 0.39 -0.75 4.29 4.05 1pj4A1 GLU 80 HB2 0.02 -0.12 0.07 -0.04 2.09 2.02 1pj4A1 GLU 80 HB3 0.03 0.26 0.07 -0.04 1.99 2.31 1pj4A1 GLU 80 HG2 0.00 0.05 -0.22 -0.04 2.34 2.13 1pj4A1 GLU 80 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 1pj4A1 LYS 81 H 0.10 0.31 -0.24 -0.55 8.42 8.04 1pj4A1 LYS 81 HA 0.19 0.06 0.41 -0.75 4.32 4.23 1pj4A1 LYS 81 HB2 0.12 0.08 0.18 -0.04 1.87 2.21 1pj4A1 LYS 81 HB3 0.16 -0.06 -0.02 -0.04 1.79 1.82 1pj4A1 LYS 81 HG2 0.09 0.01 -0.00 -0.04 1.46 1.51 1pj4A1 LYS 81 HG3 0.06 0.07 -0.05 -0.04 1.46 1.50 1pj4A1 LYS 81 HD2 0.07 -0.10 -0.13 -0.04 1.69 1.49 1pj4A1 LYS 81 HD3 0.08 -0.06 -0.05 -0.04 1.68 1.61 1pj4A1 LYS 81 HE2 0.02 0.19 -0.02 -0.04 2.99 3.15 1pj4A1 LYS 81 HE3 0.03 0.08 -0.14 -0.04 2.99 2.92 1pj4A1 TYR 82 H 0.24 0.51 -0.09 -0.55 8.29 8.40 1pj4A1 TYR 82 HA 0.09 -0.02 0.32 -0.75 4.56 4.19 1pj4A1 TYR 82 HB2 0.06 0.04 0.04 -0.04 3.06 3.17 1pj4A1 TYR 82 HB3 0.05 0.03 0.14 -0.04 2.98 3.16 1pj4A1 TYR 82 HD2 0.05 0.18 -0.12 -0.04 7.15 7.21 1pj4A1 TYR 82 HE2 0.06 0.03 -0.06 -0.04 6.85 6.83 1pj4A1 ILE 83 H 0.25 0.45 -0.20 -0.55 8.25 8.21 1pj4A1 ILE 83 HA 0.07 0.02 0.31 -0.75 4.18 3.83 1pj4A1 ILE 83 HB 0.10 0.07 0.11 -0.04 1.89 2.13 1pj4A1 ILE 83 HG12 0.15 -0.01 0.02 -0.04 1.49 1.61 1pj4A1 ILE 83 HG13 0.19 0.23 0.11 -0.04 1.21 1.69 1pj4A1 ILE 83 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.83 1pj4A1 ILE 83 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.80 1pj4A1 TYR 84 H 0.21 0.27 -0.38 -0.55 8.29 7.84 1pj4A1 TYR 84 HA 0.01 0.02 0.42 -0.75 4.56 4.25 1pj4A1 TYR 84 HB2 0.03 -0.01 0.05 -0.04 3.06 3.09 1pj4A1 TYR 84 HB3 0.06 0.07 0.16 -0.04 2.98 3.24 1pj4A1 TYR 84 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 1pj4A1 TYR 84 HE2 -0.18 -0.01 -0.08 -0.04 6.85 6.54 1pj4A1 ILE 85 H 0.10 0.60 0.01 -0.55 8.25 8.40 1pj4A1 ILE 85 HA -0.24 -0.00 0.25 -0.75 4.18 3.44 1pj4A1 ILE 85 HB -0.13 -0.07 0.07 -0.04 1.89 1.72 1pj4A1 ILE 85 HG12 -0.01 0.10 0.05 -0.04 1.49 1.60 1pj4A1 ILE 85 HG13 0.11 -0.01 0.08 -0.04 1.21 1.34 1pj4A1 ILE 85 HG23 0.22 0.14 0.04 -0.04 0.93 1.29 1pj4A1 ILE 85 HD13 -0.03 -0.04 0.00 -0.04 0.88 0.77 1pj4A1 GLY 87 HA2 -0.14 -0.11 0.32 -0.51 4.01 3.57 1pj4A1 GLY 87 HA3 -0.07 0.09 0.23 -0.51 4.01 3.75 1pj4A1 ILE 88 H -0.16 0.53 -1.26 -0.55 8.25 6.81 1pj4A1 ILE 88 HA -0.09 0.00 0.48 -0.75 4.18 3.82 1pj4A1 ILE 88 HB -0.06 0.19 0.17 -0.04 1.89 2.15 1pj4A1 ILE 88 HG12 -0.12 -0.08 -0.04 -0.04 1.49 1.21 1pj4A1 ILE 88 HG13 -0.29 0.37 -0.03 -0.04 1.21 1.22 1pj4A1 ILE 88 HG23 -0.07 -0.03 -0.08 -0.04 0.93 0.72 1pj4A1 ILE 88 HD13 -0.37 -0.04 -0.07 -0.04 0.88 0.36 1pj4A1 GLN 89 H -0.49 0.40 0.05 -0.55 8.47 7.88 1pj4A1 GLN 89 HA -0.53 0.01 0.29 -0.75 4.36 3.38 1pj4A1 GLN 89 HB2 -2.63 -0.01 0.03 -0.04 2.15 -0.50 1pj4A1 GLN 89 HB3 -0.76 0.07 -0.07 -0.04 2.02 1.21 1pj4A1 GLN 89 HG2 -0.35 0.03 -0.16 -0.04 2.40 1.87 1pj4A1 GLN 89 HG3 -0.61 -0.05 0.02 -0.04 2.39 1.71 1pj4A1 GLN 89 HE21 -0.06 -0.01 -0.07 -0.04 6.97 6.79 1pj4A1 GLN 89 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.51 1pj4A1 GLU 90 H -0.22 0.33 -0.62 -0.55 8.60 7.55 1pj4A1 GLU 90 HA -0.12 0.09 0.65 -0.75 4.29 4.16 1pj4A1 GLU 90 HB2 -0.12 0.18 0.04 -0.04 2.09 2.15 1pj4A1 GLU 90 HB3 -0.09 -0.02 0.13 -0.04 1.99 1.96 1pj4A1 GLU 90 HG2 -0.19 -0.07 -0.11 -0.04 2.34 1.93 1pj4A1 GLU 90 HG3 -0.13 -0.01 -0.02 -0.04 2.34 2.14 1pj4A1 ARG 91 H -0.10 0.32 -0.37 -0.55 8.46 7.76 1pj4A1 ARG 91 HA -0.02 0.23 1.00 -0.75 4.34 4.79 1pj4A1 ARG 91 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 1pj4A1 ARG 91 HB3 -0.00 -0.08 -0.03 -0.04 1.80 1.65 1pj4A1 ARG 91 HG2 -0.02 0.04 -0.10 -0.04 1.67 1.54 1pj4A1 ARG 91 HG3 -0.04 0.21 -0.13 -0.04 1.67 1.66 1pj4A1 ARG 91 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 1pj4A1 ARG 91 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1pj4A1 ASN 92 H -0.03 0.70 0.14 -0.55 8.53 8.79 1pj4A1 ASN 92 HA 0.05 0.36 0.84 -0.75 4.76 5.25 1pj4A1 ASN 92 HB2 0.03 0.03 -0.24 -0.04 2.88 2.66 1pj4A1 ASN 92 HB3 0.03 -0.11 0.13 -0.04 2.79 2.80 1pj4A1 ASN 92 HD21 0.14 -0.00 -0.07 -0.04 7.03 7.05 1pj4A1 ASN 92 HD22 0.04 -0.05 -0.30 -0.04 7.74 7.39 1pj4A1 GLU 93 H 0.08 0.76 0.10 -0.55 8.60 8.99 1pj4A1 GLU 93 HA 0.10 0.02 0.39 -0.75 4.29 4.05 1pj4A1 GLU 93 HB2 0.11 0.13 -0.09 -0.04 2.09 2.19 1pj4A1 GLU 93 HB3 0.26 0.01 0.06 -0.04 1.99 2.28 1pj4A1 GLU 93 HG2 0.50 -0.09 -0.02 -0.04 2.34 2.69 1pj4A1 GLU 93 HG3 0.11 0.08 0.03 -0.04 2.34 2.52 1pj4A1 LYS 94 H 0.24 0.30 -0.06 -0.55 8.42 8.35 1pj4A1 LYS 94 HA 0.38 0.05 0.39 -0.75 4.32 4.38 1pj4A1 LYS 94 HB2 0.23 -0.01 0.06 -0.04 1.87 2.10 1pj4A1 LYS 94 HB3 -0.21 0.09 -0.06 -0.04 1.79 1.57 1pj4A1 LYS 94 HG2 0.28 0.06 0.06 -0.04 1.46 1.82 1pj4A1 LYS 94 HG3 0.29 -0.01 -0.03 -0.04 1.46 1.68 1pj4A1 LYS 94 HD2 -0.17 0.07 -0.36 -0.04 1.69 1.19 1pj4A1 LYS 94 HD3 0.15 -0.07 -0.01 -0.04 1.68 1.71 1pj4A1 LYS 94 HE2 0.29 0.00 0.02 -0.04 2.99 3.26 1pj4A1 LYS 94 HE3 0.09 -0.13 0.02 -0.04 2.99 2.92 1pj4A1 LEU 95 H 0.09 0.19 -0.25 -0.55 8.37 7.86 1pj4A1 LEU 95 HA -0.12 -0.03 0.37 -0.75 4.35 3.81 1pj4A1 LEU 95 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 1pj4A1 LEU 95 HB3 0.02 0.18 0.04 -0.04 1.64 1.84 1pj4A1 LEU 95 HG -0.13 0.01 -0.22 -0.04 1.64 1.26 1pj4A1 LEU 95 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1pj4A1 LEU 95 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1pj4A1 PHE 96 H 0.10 0.56 -0.31 -0.55 8.34 8.14 1pj4A1 PHE 96 HA -0.33 -0.01 0.37 -0.75 4.62 3.90 1pj4A1 PHE 96 HB2 -0.24 0.05 -0.17 -0.04 3.15 2.75 1pj4A1 PHE 96 HB3 -0.34 0.25 0.22 -0.04 3.06 3.15 1pj4A1 PHE 96 HD2 -1.01 0.05 0.01 -0.04 7.28 6.30 1pj4A1 PHE 96 HE2 -0.38 -0.02 -0.01 -0.04 7.38 6.93 1pj4A1 PHE 96 HZ -0.20 -0.03 -0.04 -0.04 7.32 7.00 1pj4A1 TYR 97 H 0.08 0.61 -0.02 -0.55 8.29 8.41 1pj4A1 TYR 97 HA -0.33 -0.02 0.45 -0.75 4.56 3.91 1pj4A1 TYR 97 HB2 0.33 0.13 0.11 -0.04 3.06 3.59 1pj4A1 TYR 97 HB3 0.21 -0.04 -0.01 -0.04 2.98 3.09 1pj4A1 TYR 97 HD2 0.16 0.04 -0.03 -0.04 7.15 7.28 1pj4A1 TYR 97 HE2 0.06 0.04 0.05 -0.04 6.85 6.95 1pj4A1 ARG 98 H -0.04 0.59 -0.16 -0.55 8.46 8.30 1pj4A1 ARG 98 HA -0.08 -0.03 0.39 -0.75 4.34 3.86 1pj4A1 ARG 98 HB2 -0.17 0.05 0.05 -0.04 1.90 1.80 1pj4A1 ARG 98 HB3 -0.15 0.11 0.18 -0.04 1.80 1.90 1pj4A1 ARG 98 HG2 -0.13 -0.08 -0.07 -0.04 1.67 1.34 1pj4A1 ARG 98 HG3 -0.10 0.03 -0.29 -0.04 1.67 1.27 1pj4A1 ARG 98 HD2 -0.07 -0.00 0.06 -0.04 3.22 3.16 1pj4A1 ARG 98 HD3 -0.11 -0.02 -0.05 -0.04 3.22 3.00 1pj4A1 ILE 99 H -0.28 0.65 -0.22 -0.55 8.25 7.85 1pj4A1 ILE 99 HA -0.21 -0.04 0.40 -0.75 4.18 3.57 1pj4A1 ILE 99 HB -0.58 0.27 0.21 -0.04 1.89 1.74 1pj4A1 ILE 99 HG12 -1.64 0.00 0.00 -0.04 1.49 -0.18 1pj4A1 ILE 99 HG13 -0.91 -0.07 0.04 -0.04 1.21 0.22 1pj4A1 ILE 99 HG23 -0.83 -0.02 -0.16 -0.04 0.93 -0.12 1pj4A1 ILE 99 HD13 -0.25 0.00 -0.01 -0.04 0.88 0.59 1pj4A1 LEU 100 H -0.41 0.47 -0.09 -0.55 8.37 7.79 1pj4A1 LEU 100 HA -0.18 -0.00 0.39 -0.75 4.35 3.80 1pj4A1 LEU 100 HB2 -0.36 0.12 0.20 -0.04 1.64 1.56 1pj4A1 LEU 100 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.39 1pj4A1 LEU 100 HG -0.21 -0.08 0.01 -0.04 1.64 1.31 1pj4A1 LEU 100 HD13 -0.43 0.02 -0.00 -0.04 0.93 0.47 1pj4A1 LEU 100 HD23 -0.83 0.02 -0.05 -0.04 0.89 -0.01 1pj4A1 GLN 101 H -0.09 0.68 -0.11 -0.55 8.47 8.41 1pj4A1 GLN 101 HA -0.03 -0.04 0.37 -0.75 4.36 3.91 1pj4A1 GLN 101 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 1pj4A1 GLN 101 HB3 -0.04 0.13 0.15 -0.04 2.02 2.22 1pj4A1 GLN 101 HG2 -0.03 -0.02 -0.18 -0.04 2.40 2.14 1pj4A1 GLN 101 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.37 1pj4A1 GLN 101 HE21 -0.07 -0.07 -0.03 -0.04 6.97 6.76 1pj4A1 GLN 101 HE22 -0.05 -0.00 -0.06 -0.04 7.69 7.55 1pj4A1 ASP 102 H -0.03 0.39 -0.42 -0.55 8.40 7.79 1pj4A1 ASP 102 HA 0.00 -0.01 0.47 -0.75 4.63 4.33 1pj4A1 ASP 102 HB2 0.16 0.21 0.13 -0.04 2.71 3.16 1pj4A1 ASP 102 HB3 0.08 -0.10 0.01 -0.04 2.70 2.64 1pj4A1 ASP 103 H 0.02 0.44 -0.32 -0.55 8.40 7.99 1pj4A1 ASP 103 HA 0.00 0.06 0.57 -0.75 4.63 4.51 1pj4A1 ASP 103 HB2 0.01 0.10 -0.24 -0.04 2.71 2.54 1pj4A1 ASP 103 HB3 0.07 0.01 0.12 -0.04 2.70 2.87 1pj4A1 ILE 104 H -0.01 0.25 0.06 -0.55 8.25 8.00 1pj4A1 ILE 104 HA -0.03 0.10 0.42 -0.75 4.18 3.91 1pj4A1 ILE 104 HB -0.04 0.13 0.07 -0.04 1.89 2.01 1pj4A1 ILE 104 HG12 -0.08 -0.00 -0.07 -0.04 1.49 1.29 1pj4A1 ILE 104 HG13 -0.05 -0.06 -0.12 -0.04 1.21 0.94 1pj4A1 ILE 104 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.87 1pj4A1 ILE 104 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 1pj4A1 GLU 105 H -0.00 0.08 -0.22 -0.55 8.60 7.91 1pj4A1 GLU 105 HA 0.00 0.08 0.29 -0.75 4.29 3.91 1pj4A1 GLU 105 HB2 0.01 -0.06 -0.02 -0.04 2.09 1.97 1pj4A1 GLU 105 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1pj4A1 GLU 105 HG2 0.03 0.06 -0.22 -0.04 2.34 2.17 1pj4A1 GLU 105 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1pj4A1 SER 106 H 0.03 0.18 -0.20 -0.55 8.46 7.93 1pj4A1 SER 106 HA 0.04 0.11 0.59 -0.75 4.49 4.48 1pj4A1 SER 106 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 1pj4A1 SER 106 HB3 0.04 -0.07 0.05 -0.04 3.93 3.91 1pj4A1 LEU 107 H 0.04 0.33 -0.27 -0.55 8.37 7.92 1pj4A1 LEU 107 HA 0.08 0.16 0.62 -0.75 4.35 4.46 1pj4A1 LEU 107 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 1pj4A1 LEU 107 HB3 0.02 -0.08 0.09 -0.04 1.64 1.63 1pj4A1 LEU 107 HG 0.11 0.04 -0.06 -0.04 1.64 1.69 1pj4A1 LEU 107 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 1pj4A1 LEU 107 HD23 0.20 0.01 -0.11 -0.04 0.89 0.94 1pj4A1 PRO 109 HA 0.06 0.25 0.16 -0.51 4.44 4.40 1pj4A1 PRO 109 HB2 0.04 0.02 -0.14 -0.04 2.28 2.17 1pj4A1 PRO 109 HB3 0.02 -0.09 0.13 -0.04 2.02 2.04 1pj4A1 PRO 109 HG2 0.04 0.03 0.05 -0.04 2.03 2.10 1pj4A1 PRO 109 HG3 0.04 -0.05 0.11 -0.04 2.03 2.09 1pj4A1 PRO 109 HD2 0.06 0.14 -0.31 -0.04 3.68 3.53 1pj4A1 PRO 109 HD3 0.05 0.17 0.09 -0.04 3.65 3.93 1pj4A1 ILE 110 H 0.10 0.42 -1.33 -0.55 8.25 6.90 1pj4A1 ILE 110 HA 0.12 0.02 0.72 -0.75 4.18 4.28 1pj4A1 ILE 110 HB 0.12 0.14 0.12 -0.04 1.89 2.24 1pj4A1 ILE 110 HG12 0.10 -0.08 -0.03 -0.04 1.49 1.43 1pj4A1 ILE 110 HG13 0.09 -0.04 -0.18 -0.04 1.21 1.03 1pj4A1 ILE 110 HG23 0.19 0.01 -0.21 -0.04 0.93 0.88 1pj4A1 ILE 110 HD13 0.11 0.01 -0.02 -0.04 0.88 0.93 1pj4A1 VAL 111 H 0.14 0.58 0.32 -0.55 8.24 8.72 1pj4A1 VAL 111 HA 0.30 0.16 0.60 -0.75 4.13 4.44 1pj4A1 VAL 111 HB 0.09 0.04 0.09 -0.04 2.12 2.29 1pj4A1 VAL 111 HG13 0.09 0.04 -0.12 -0.04 0.97 0.95 1pj4A1 VAL 111 HG23 0.15 -0.00 0.00 -0.04 0.95 1.06 1pj4A1 TYR 112 H 0.23 0.08 -0.31 -0.55 8.29 7.74 1pj4A1 TYR 112 HA 0.09 0.18 0.67 -0.75 4.56 4.75 1pj4A1 TYR 112 HB2 0.07 0.08 -0.18 -0.04 3.06 2.99 1pj4A1 TYR 112 HB3 0.04 0.13 -0.05 -0.04 2.98 3.05 1pj4A1 TYR 112 HD2 0.06 0.14 -0.02 -0.04 7.15 7.29 1pj4A1 TYR 112 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.84 1pj4A1 THR 113 H -1.04 0.12 0.06 -0.55 8.28 6.87 1pj4A1 THR 113 HA -0.19 -0.08 0.35 -0.75 4.39 3.71 1pj4A1 THR 113 HB -0.53 -0.03 0.07 -0.04 4.32 3.79 1pj4A1 THR 113 HG23 -0.28 0.04 0.02 -0.04 1.22 0.97 1pj4A1 PRO 114 HA -0.11 -0.10 0.47 -0.51 4.44 4.18 1pj4A1 PRO 114 HB2 -0.06 -0.01 0.10 -0.04 2.28 2.27 1pj4A1 PRO 114 HB3 -0.10 -0.18 0.22 -0.04 2.02 1.92 1pj4A1 PRO 114 HG2 -0.03 0.11 0.16 -0.04 2.03 2.23 1pj4A1 PRO 114 HG3 -0.06 0.06 0.16 -0.04 2.03 2.15 1pj4A1 PRO 114 HD2 -0.02 0.29 0.49 -0.04 3.68 4.40 1pj4A1 PRO 114 HD3 -0.07 0.10 0.31 -0.04 3.65 3.95 1pj4A1 THR 115 H -0.01 0.64 0.16 -0.55 8.28 8.52 1pj4A1 THR 115 HA -0.05 -0.10 0.42 -0.75 4.39 3.90 1pj4A1 THR 115 HB 0.06 0.32 0.18 -0.04 4.32 4.84 1pj4A1 THR 115 HG23 -0.04 -0.03 -0.12 -0.04 1.22 0.99 1pj4A1 VAL 116 H -0.01 0.58 -0.38 -0.55 8.24 7.89 1pj4A1 VAL 116 HA -0.17 0.15 0.28 -0.75 4.13 3.64 1pj4A1 VAL 116 HB 0.14 0.26 -0.26 -0.04 2.12 2.22 1pj4A1 VAL 116 HG13 -0.08 -0.05 -0.45 -0.04 0.97 0.35 1pj4A1 VAL 116 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.88 1pj4A1 GLY 117 H -0.09 0.29 -0.49 -0.55 8.43 7.59 1pj4A1 GLY 117 HA2 -0.07 0.03 0.33 -0.51 4.01 3.79 1pj4A1 GLY 117 HA3 -0.07 -0.02 0.23 -0.51 4.01 3.64 1pj4A1 LEU 118 H -0.08 0.24 -0.09 -0.55 8.37 7.90 1pj4A1 LEU 118 HA -0.05 -0.01 0.41 -0.75 4.35 3.96 1pj4A1 LEU 118 HB2 -0.05 -0.09 0.10 -0.04 1.64 1.56 1pj4A1 LEU 118 HB3 -0.09 0.21 0.18 -0.04 1.64 1.90 1pj4A1 LEU 118 HG -0.06 0.06 -0.19 -0.04 1.64 1.41 1pj4A1 LEU 118 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1pj4A1 LEU 118 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1pj4A1 ALA 119 H -0.22 0.59 -0.20 -0.55 8.40 8.03 1pj4A1 ALA 119 HA -0.18 0.01 0.28 -0.75 4.34 3.69 1pj4A1 ALA 119 HB3 -0.63 0.05 0.02 -0.04 1.41 0.80 1pj4A1 CYS 120 H -0.08 0.47 -0.21 -0.55 8.50 8.13 1pj4A1 CYS 120 HA -0.07 0.18 0.46 -0.75 4.58 4.40 1pj4A1 CYS 120 HB2 -0.06 -0.00 0.07 -0.04 2.97 2.94 1pj4A1 CYS 120 HB3 -0.06 -0.07 -0.17 -0.04 2.97 2.63 1pj4A1 SER 121 H -0.03 0.45 -0.23 -0.55 8.46 8.11 1pj4A1 SER 121 HA 0.09 -0.05 0.34 -0.75 4.49 4.12 1pj4A1 SER 121 HB2 -0.01 0.17 0.06 -0.04 3.95 4.13 1pj4A1 SER 121 HB3 0.02 -0.09 0.05 -0.04 3.93 3.87 1pj4A1 GLN 122 H -0.08 0.42 -0.55 -0.55 8.47 7.71 1pj4A1 GLN 122 HA -0.20 0.12 0.90 -0.75 4.36 4.42 1pj4A1 GLN 122 HB2 -0.05 0.08 0.02 -0.04 2.15 2.16 1pj4A1 GLN 122 HB3 -0.00 -0.08 0.12 -0.04 2.02 2.02 1pj4A1 GLN 122 HG2 -0.00 -0.04 -0.21 -0.04 2.40 2.11 1pj4A1 GLN 122 HG3 -0.03 0.28 -0.06 -0.04 2.39 2.54 1pj4A1 GLN 122 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1pj4A1 GLN 122 HE22 0.12 -0.00 -0.03 -0.04 7.69 7.74 1pj4A1 TYR 123 H -0.35 0.50 -0.14 -0.55 8.29 7.75 1pj4A1 TYR 123 HA -0.17 0.08 0.36 -0.75 4.56 4.07 1pj4A1 TYR 123 HB2 -0.39 0.25 0.35 -0.04 3.06 3.24 1pj4A1 TYR 123 HB3 -0.53 -0.09 0.07 -0.04 2.98 2.39 1pj4A1 TYR 123 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 1pj4A1 TYR 123 HE2 0.18 -0.05 -0.02 -0.04 6.85 6.92 1pj4A1 GLY 124 H -1.21 0.07 -0.23 -0.55 8.43 6.51 1pj4A1 GLY 124 HA2 0.06 0.11 0.41 -0.51 4.01 4.08 1pj4A1 GLY 124 HA3 0.25 0.08 0.21 -0.51 4.01 4.04 1pj4A1 HIS 125 H -0.09 0.32 -0.33 -0.55 8.41 7.76 1pj4A1 HIS 125 HA -0.34 0.10 0.61 -0.75 4.63 4.24 1pj4A1 HIS 125 HB2 -0.07 0.13 0.13 -0.04 3.26 3.42 1pj4A1 HIS 125 HB3 -0.12 -0.03 0.00 -0.04 3.20 3.02 1pj4A1 HIS 125 HD2 -0.16 0.06 -0.19 -0.04 6.97 6.64 1pj4A1 HIS 125 HE1 0.13 -0.04 -0.01 -0.04 7.75 7.79 1pj4A1 ILE 126 H -0.04 0.34 -0.08 -0.55 8.25 7.92 1pj4A1 ILE 126 HA -0.04 0.17 0.83 -0.75 4.18 4.38 1pj4A1 ILE 126 HB -0.01 -0.01 0.10 -0.04 1.89 1.92 1pj4A1 ILE 126 HG12 -0.11 0.10 -0.05 -0.04 1.49 1.39 1pj4A1 ILE 126 HG13 -0.15 0.06 -0.35 -0.04 1.21 0.72 1pj4A1 ILE 126 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1pj4A1 ILE 126 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.76 1pj4A1 PHE 127 H 0.05 0.12 -0.28 -0.55 8.34 7.68 1pj4A1 PHE 127 HA -0.23 -0.04 0.38 -0.75 4.62 3.98 1pj4A1 PHE 127 HB2 -0.15 0.06 0.08 -0.04 3.15 3.11 1pj4A1 PHE 127 HB3 -0.07 0.06 0.02 -0.04 3.06 3.03 1pj4A1 PHE 127 HD2 -0.08 0.00 -0.21 -0.04 7.28 6.95 1pj4A1 PHE 127 HE2 -0.02 -0.03 -0.23 -0.04 7.38 7.06 1pj4A1 PHE 127 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.07 1pj4A1 ARG 128 H -0.90 0.03 0.17 -0.55 8.46 7.20 1pj4A1 ARG 128 HA -0.33 0.13 0.78 -0.75 4.34 4.17 1pj4A1 ARG 128 HB2 -0.27 -0.03 0.15 -0.04 1.90 1.71 1pj4A1 ARG 128 HB3 -0.20 -0.03 0.03 -0.04 1.80 1.55 1pj4A1 ARG 128 HG2 -0.12 -0.01 -0.04 -0.04 1.67 1.46 1pj4A1 ARG 128 HG3 -0.16 0.29 -0.34 -0.04 1.67 1.42 1pj4A1 ARG 128 HD2 -0.09 0.05 0.01 -0.04 3.22 3.15 1pj4A1 ARG 128 HD3 -0.08 -0.06 -0.01 -0.04 3.22 3.03 1pj4A1 ARG 129 H -0.57 0.19 0.24 -0.55 8.46 7.77 1pj4A1 ARG 129 HA -0.31 0.18 0.83 -0.75 4.34 4.30 1pj4A1 ARG 129 HB2 -0.18 -0.05 0.07 -0.04 1.90 1.70 1pj4A1 ARG 129 HB3 -0.10 0.14 0.04 -0.04 1.80 1.84 1pj4A1 ARG 129 HG2 -0.10 0.02 0.06 -0.04 1.67 1.61 1pj4A1 ARG 129 HG3 -0.15 -0.06 -0.22 -0.04 1.67 1.20 1pj4A1 ARG 129 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 1pj4A1 ARG 129 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 1pj4A1 PRO 130 HA 0.35 0.08 0.62 -0.51 4.44 4.97 1pj4A1 PRO 130 HB2 0.44 0.08 -0.04 -0.04 2.28 2.72 1pj4A1 PRO 130 HB3 0.35 -0.02 0.03 -0.04 2.02 2.35 1pj4A1 PRO 130 HG2 0.17 0.05 0.04 -0.04 2.03 2.26 1pj4A1 PRO 130 HG3 0.18 0.01 0.04 -0.04 2.03 2.22 1pj4A1 PRO 130 HD2 0.05 0.12 0.24 -0.04 3.68 4.04 1pj4A1 PRO 130 HD3 0.27 0.12 0.11 -0.04 3.65 4.11 1pj4A1 LYS 131 H 0.36 0.24 0.18 -0.55 8.42 8.65 1pj4A1 LYS 131 HA 0.18 0.17 0.77 -0.75 4.32 4.68 1pj4A1 LYS 131 HB2 0.12 -0.07 0.01 -0.04 1.87 1.89 1pj4A1 LYS 131 HB3 0.07 -0.02 0.02 -0.04 1.79 1.83 1pj4A1 LYS 131 HG2 0.02 0.14 -0.22 -0.04 1.46 1.36 1pj4A1 LYS 131 HG3 0.06 0.02 -0.35 -0.04 1.46 1.16 1pj4A1 LYS 131 HD2 0.04 -0.07 -0.08 -0.04 1.69 1.54 1pj4A1 LYS 131 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.48 1pj4A1 LYS 131 HE2 -0.11 0.04 -0.12 -0.04 2.99 2.76 1pj4A1 LYS 131 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 1pj4A1 GLY 132 H 0.34 0.12 0.11 -0.55 8.43 8.45 1pj4A1 GLY 132 HA2 -0.29 0.04 0.43 -0.51 4.01 3.68 1pj4A1 GLY 132 HA3 -0.26 0.08 0.50 -0.51 4.01 3.82 1pj4A1 LEU 133 H -0.47 0.60 0.37 -0.55 8.37 8.32 1pj4A1 LEU 133 HA 0.05 0.17 0.78 -0.75 4.35 4.60 1pj4A1 LEU 133 HB2 -0.41 0.04 0.10 -0.04 1.64 1.33 1pj4A1 LEU 133 HB3 -0.15 -0.10 -0.14 -0.04 1.64 1.21 1pj4A1 LEU 133 HG -0.06 0.04 -0.06 -0.04 1.64 1.53 1pj4A1 LEU 133 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.73 1pj4A1 LEU 133 HD23 0.17 0.04 -0.06 -0.04 0.89 1.01 1pj4A1 PHE 134 H 0.24 0.25 0.14 -0.55 8.34 8.42 1pj4A1 PHE 134 HA -0.08 0.21 1.05 -0.75 4.62 5.05 1pj4A1 PHE 134 HB2 -0.00 0.00 0.12 -0.04 3.15 3.23 1pj4A1 PHE 134 HB3 -0.04 -0.08 -0.03 -0.04 3.06 2.87 1pj4A1 PHE 134 HD2 0.00 -0.05 -0.06 -0.04 7.28 7.13 1pj4A1 PHE 134 HE2 0.08 0.04 -0.12 -0.04 7.38 7.34 1pj4A1 PHE 134 HZ 0.17 -0.01 -0.02 -0.04 7.32 7.42 1pj4A1 ILE 135 H -0.05 0.71 0.34 -0.55 8.25 8.70 1pj4A1 ILE 135 HA 0.04 0.16 0.92 -0.75 4.18 4.55 1pj4A1 ILE 135 HB -0.15 -0.04 0.09 -0.04 1.89 1.74 1pj4A1 ILE 135 HG12 0.03 0.05 -0.13 -0.04 1.49 1.40 1pj4A1 ILE 135 HG13 -0.05 -0.05 -0.51 -0.04 1.21 0.57 1pj4A1 ILE 135 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1pj4A1 ILE 135 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.71 1pj4A1 SER 136 H 0.03 0.21 0.16 -0.55 8.46 8.32 1pj4A1 SER 136 HA 0.02 0.28 1.23 -0.75 4.49 5.26 1pj4A1 SER 136 HB2 0.01 -0.00 0.21 -0.04 3.95 4.12 1pj4A1 SER 136 HB3 0.01 0.09 -0.00 -0.04 3.93 3.99 1pj4A1 ILE 137 H 0.04 0.61 0.39 -0.55 8.25 8.74 1pj4A1 ILE 137 HA 0.06 0.06 0.39 -0.75 4.18 3.94 1pj4A1 ILE 137 HB 0.08 -0.01 0.22 -0.04 1.89 2.14 1pj4A1 ILE 137 HG12 0.07 -0.02 0.01 -0.04 1.49 1.51 1pj4A1 ILE 137 HG13 0.06 0.04 -0.01 -0.04 1.21 1.26 1pj4A1 ILE 137 HG23 0.04 0.04 0.01 -0.04 0.93 0.98 1pj4A1 ILE 137 HD13 0.11 -0.03 -0.04 -0.04 0.88 0.88 1pj4A1 SER 138 H 0.04 0.07 -0.33 -0.55 8.46 7.68 1pj4A1 SER 138 HA 0.05 0.11 0.45 -0.75 4.49 4.35 1pj4A1 SER 138 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1pj4A1 SER 138 HB3 0.03 0.08 0.05 -0.04 3.93 4.04 1pj4A1 ASP 139 H 0.05 0.54 -0.43 -0.55 8.40 8.02 1pj4A1 ASP 139 HA 0.11 0.22 0.66 -0.75 4.63 4.87 1pj4A1 ASP 139 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 1pj4A1 ASP 139 HB3 0.09 -0.03 0.03 -0.04 2.70 2.76 1pj4A1 ARG 140 H 0.07 0.34 -0.34 -0.55 8.46 7.97 1pj4A1 ARG 140 HA 0.04 -0.07 0.38 -0.75 4.34 3.93 1pj4A1 ARG 140 HB2 0.03 -0.05 0.06 -0.04 1.90 1.91 1pj4A1 ARG 140 HB3 0.05 0.13 0.18 -0.04 1.80 2.12 1pj4A1 ARG 140 HG2 0.05 0.05 0.04 -0.04 1.67 1.77 1pj4A1 ARG 140 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 1pj4A1 ARG 140 HD2 0.05 0.07 0.06 -0.04 3.22 3.36 1pj4A1 ARG 140 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1pj4A1 GLY 141 H -0.03 0.06 0.21 -0.55 8.43 8.12 1pj4A1 GLY 141 HA2 -0.14 -0.00 0.37 -0.51 4.01 3.73 1pj4A1 GLY 141 HA3 -0.28 0.22 0.74 -0.51 4.01 4.18 1pj4A1 HIS 142 H 0.03 0.61 -0.04 -0.55 8.41 8.46 1pj4A1 HIS 142 HA 0.02 0.17 0.89 -0.75 4.63 4.96 1pj4A1 HIS 142 HB2 0.02 0.08 0.02 -0.04 3.26 3.35 1pj4A1 HIS 142 HB3 0.02 -0.04 0.15 -0.04 3.20 3.29 1pj4A1 HIS 142 HD2 0.02 0.11 -0.24 -0.04 6.97 6.81 1pj4A1 HIS 142 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1pj4A1 VAL 143 H 0.04 0.04 0.04 -0.55 8.24 7.81 1pj4A1 VAL 143 HA 0.08 0.10 0.39 -0.75 4.13 3.94 1pj4A1 VAL 143 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 1pj4A1 VAL 143 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 1pj4A1 VAL 143 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 1pj4A1 ARG 144 H 0.03 0.10 -0.22 -0.55 8.46 7.82 1pj4A1 ARG 144 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1pj4A1 ARG 144 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1pj4A1 ARG 144 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.74 1pj4A1 ARG 144 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.59 1pj4A1 ARG 144 HG3 -0.01 0.02 -0.21 -0.04 1.67 1.44 1pj4A1 ARG 144 HD2 -0.03 -0.07 0.13 -0.04 3.22 3.20 1pj4A1 ARG 144 HD3 -0.05 0.03 0.05 -0.04 3.22 3.21 1pj4A1 SER 145 H 0.06 0.12 -0.34 -0.55 8.46 7.76 1pj4A1 SER 145 HA 0.04 0.10 0.39 -0.75 4.49 4.26 1pj4A1 SER 145 HB2 0.08 -0.06 0.08 -0.04 3.95 4.01 1pj4A1 SER 145 HB3 0.09 0.18 0.10 -0.04 3.93 4.26 1pj4A1 ILE 146 H 0.07 0.21 -0.34 -0.55 8.25 7.64 1pj4A1 ILE 146 HA 0.09 0.08 0.50 -0.75 4.18 4.10 1pj4A1 ILE 146 HB 0.08 0.12 0.19 -0.04 1.89 2.24 1pj4A1 ILE 146 HG12 0.07 0.03 0.04 -0.04 1.49 1.59 1pj4A1 ILE 146 HG13 0.08 0.07 0.02 -0.04 1.21 1.34 1pj4A1 ILE 146 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.80 1pj4A1 ILE 146 HD13 0.07 0.00 0.06 -0.04 0.88 0.97 1pj4A1 VAL 147 H 0.06 0.45 -0.04 -0.55 8.24 8.16 1pj4A1 VAL 147 HA 0.11 0.01 0.39 -0.75 4.13 3.88 1pj4A1 VAL 147 HB -0.00 0.06 0.10 -0.04 2.12 2.23 1pj4A1 VAL 147 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.78 1pj4A1 VAL 147 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.85 1pj4A1 ASP 148 H 0.05 0.29 -0.40 -0.55 8.40 7.80 1pj4A1 ASP 148 HA 0.03 0.13 0.46 -0.75 4.63 4.51 1pj4A1 ASP 148 HB2 0.03 0.02 0.05 -0.04 2.71 2.78 1pj4A1 ASP 148 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1pj4A1 ASN 149 H 0.12 0.30 -0.56 -0.55 8.53 7.84 1pj4A1 ASN 149 HA 0.07 0.06 0.53 -0.75 4.76 4.68 1pj4A1 ASN 149 HB2 0.14 0.17 0.14 -0.04 2.88 3.29 1pj4A1 ASN 149 HB3 0.11 -0.08 0.05 -0.04 2.79 2.82 1pj4A1 ASN 149 HD21 0.05 -0.11 -0.02 -0.04 7.03 6.91 1pj4A1 ASN 149 HD22 0.08 -0.05 0.05 -0.04 7.74 7.77 1pj4A1 TRP 150 H 0.34 0.24 -0.29 -0.55 7.97 7.71 1pj4A1 TRP 150 HA 0.05 0.00 0.42 -0.75 4.62 4.34 1pj4A1 TRP 150 HB2 0.09 -0.08 0.09 -0.04 3.23 3.28 1pj4A1 TRP 150 HB3 0.16 0.16 0.09 -0.04 3.23 3.59 1pj4A1 TRP 150 HD1 0.10 0.20 -0.08 -0.04 7.22 7.40 1pj4A1 TRP 150 HE1 -0.06 0.09 -0.03 -0.04 10.20 10.16 1pj4A1 TRP 150 HE3 0.03 0.01 -0.07 -0.04 7.59 7.52 1pj4A1 TRP 150 HZ2 -0.06 0.09 0.07 -0.04 7.44 7.51 1pj4A1 TRP 150 HZ3 0.01 0.12 -0.17 -0.04 7.13 7.06 1pj4A1 TRP 150 HH2 -0.03 -0.15 0.07 -0.04 7.19 7.04 1pj4A1 PRO 151 HA -0.11 0.10 0.40 -0.51 4.44 4.32 1pj4A1 PRO 151 HB2 -0.27 -0.02 0.00 -0.04 2.28 1.95 1pj4A1 PRO 151 HB3 -0.23 0.02 0.12 -0.04 2.02 1.89 1pj4A1 PRO 151 HG2 -1.06 -0.04 0.11 -0.04 2.03 0.99 1pj4A1 PRO 151 HG3 -0.62 0.02 0.10 -0.04 2.03 1.49 1pj4A1 PRO 151 HD2 -1.38 -0.00 0.25 -0.04 3.68 2.51 1pj4A1 PRO 151 HD3 -0.36 0.23 0.27 -0.04 3.65 3.75 1pj4A1 GLU 152 H -0.64 0.04 -0.18 -0.55 8.60 7.28 1pj4A1 GLU 152 HA 0.01 0.03 0.57 -0.75 4.29 4.14 1pj4A1 GLU 152 HB2 0.09 -0.05 0.08 -0.04 2.09 2.18 1pj4A1 GLU 152 HB3 0.25 -0.00 -0.10 -0.04 1.99 2.09 1pj4A1 GLU 152 HG2 0.08 0.21 0.17 -0.04 2.34 2.76 1pj4A1 GLU 152 HG3 0.06 -0.09 0.08 -0.04 2.34 2.34 1pj4A1 ASN 153 H 0.13 0.07 0.17 -0.55 8.53 8.35 1pj4A1 ASN 153 HA 0.31 0.28 0.76 -0.75 4.76 5.35 1pj4A1 ASN 153 HB2 0.11 -0.05 0.09 -0.04 2.88 2.99 1pj4A1 ASN 153 HB3 0.11 -0.00 0.08 -0.04 2.79 2.93 1pj4A1 ASN 153 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 1pj4A1 ASN 153 HD22 0.05 -0.05 0.05 -0.04 7.74 7.75 1pj4A1 HIS 154 H 0.20 0.06 -0.12 -0.55 8.41 8.01 1pj4A1 HIS 154 HA 0.17 0.32 0.98 -0.75 4.63 5.34 1pj4A1 HIS 154 HB2 0.08 -0.04 -0.13 -0.04 3.26 3.13 1pj4A1 HIS 154 HB3 0.04 -0.05 0.13 -0.04 3.20 3.28 1pj4A1 HIS 154 HD2 0.06 0.20 -0.21 -0.04 6.97 6.98 1pj4A1 HIS 154 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 1pj4A1 VAL 155 H -0.42 0.20 -0.17 -0.55 8.24 7.31 1pj4A1 VAL 155 HA -0.21 0.03 0.53 -0.75 4.13 3.72 1pj4A1 VAL 155 HB -1.73 0.02 -0.04 -0.04 2.12 0.33 1pj4A1 VAL 155 HG13 -0.36 -0.01 -0.35 -0.04 0.97 0.21 1pj4A1 VAL 155 HG23 -0.40 0.01 -0.22 -0.04 0.95 0.30 1pj4A1 LYS 156 H -0.15 0.59 0.40 -0.55 8.42 8.71 1pj4A1 LYS 156 HA -0.02 0.22 0.95 -0.75 4.32 4.72 1pj4A1 LYS 156 HB2 -0.08 -0.00 0.11 -0.04 1.87 1.86 1pj4A1 LYS 156 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1pj4A1 LYS 156 HG2 -0.28 0.09 -0.20 -0.04 1.46 1.03 1pj4A1 LYS 156 HG3 -0.16 -0.05 -0.01 -0.04 1.46 1.21 1pj4A1 LYS 156 HD2 0.07 0.13 0.00 -0.04 1.69 1.85 1pj4A1 LYS 156 HD3 0.08 -0.02 -0.08 -0.04 1.68 1.63 1pj4A1 LYS 156 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1pj4A1 LYS 156 HE3 0.03 -0.05 0.09 -0.04 2.99 3.01 1pj4A1 ALA 157 H -0.12 0.46 0.32 -0.55 8.40 8.51 1pj4A1 ALA 157 HA 0.01 0.32 0.95 -0.75 4.34 4.86 1pj4A1 ALA 157 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 1pj4A1 VAL 158 H -0.07 0.74 0.32 -0.55 8.24 8.68 1pj4A1 VAL 158 HA -0.23 0.29 1.06 -0.75 4.13 4.50 1pj4A1 VAL 158 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 1pj4A1 VAL 158 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 1pj4A1 VAL 158 HG23 -0.19 0.01 -0.26 -0.04 0.95 0.47 1pj4A1 VAL 159 H -0.25 0.51 0.27 -0.55 8.24 8.22 1pj4A1 VAL 159 HA -0.20 0.25 1.00 -0.75 4.13 4.43 1pj4A1 VAL 159 HB -0.25 -0.01 0.17 -0.04 2.12 1.99 1pj4A1 VAL 159 HG13 -0.19 -0.03 -0.08 -0.04 0.97 0.63 1pj4A1 VAL 159 HG23 -0.35 -0.00 -0.19 -0.04 0.95 0.36 1pj4A1 VAL 160 H -0.23 0.59 0.32 -0.55 8.24 8.38 1pj4A1 VAL 160 HA -0.24 0.40 1.20 -0.75 4.13 4.73 1pj4A1 VAL 160 HB -0.22 0.07 -0.12 -0.04 2.12 1.81 1pj4A1 VAL 160 HG13 -0.61 -0.01 -0.10 -0.04 0.97 0.21 1pj4A1 VAL 160 HG23 -0.45 -0.02 -0.16 -0.04 0.95 0.28 1pj4A1 THR 161 H -0.25 0.59 0.42 -0.55 8.28 8.49 1pj4A1 THR 161 HA -0.30 0.15 0.82 -0.75 4.39 4.30 1pj4A1 THR 161 HB -0.15 0.03 -0.07 -0.04 4.32 4.09 1pj4A1 THR 161 HG23 -0.20 0.08 -0.04 -0.04 1.22 1.02 1pj4A1 ASP 162 H -0.83 0.12 0.25 -0.55 8.40 7.39 1pj4A1 ASP 162 HA -0.25 0.46 0.98 -0.75 4.63 5.07 1pj4A1 ASP 162 HB2 -0.11 0.05 0.22 -0.04 2.71 2.83 1pj4A1 ASP 162 HB3 -0.41 0.03 0.05 -0.04 2.70 2.33 1pj4A1 GLY 163 H -0.29 0.07 0.14 -0.55 8.43 7.80 1pj4A1 GLY 163 HA2 -0.13 0.07 0.34 -0.51 4.01 3.78 1pj4A1 GLY 163 HA3 -0.10 0.29 0.39 -0.51 4.01 4.07 1pj4A1 GLU 164 H -0.18 0.06 -0.11 -0.55 8.60 7.82 1pj4A1 GLU 164 HA -0.07 0.08 0.72 -0.75 4.29 4.27 1pj4A1 GLU 164 HB2 -0.08 0.10 0.07 -0.04 2.09 2.14 1pj4A1 GLU 164 HB3 -0.05 -0.17 0.11 -0.04 1.99 1.84 1pj4A1 GLU 164 HG2 -0.01 -0.07 -0.14 -0.04 2.34 2.09 1pj4A1 GLU 164 HG3 -0.04 0.03 0.10 -0.04 2.34 2.40 1pj4A1 ARG 165 H -0.06 0.36 -0.22 -0.55 8.46 7.98 1pj4A1 ARG 165 HA -0.02 0.18 0.67 -0.75 4.34 4.42 1pj4A1 ARG 165 HB2 0.01 -0.17 -0.40 -0.04 1.90 1.30 1pj4A1 ARG 165 HB3 0.01 -0.05 -0.21 -0.04 1.80 1.52 1pj4A1 ARG 165 HG2 -0.01 0.20 -0.07 -0.04 1.67 1.76 1pj4A1 ARG 165 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.52 1pj4A1 ARG 165 HD2 0.00 0.00 0.00 -0.04 3.22 3.19 1pj4A1 ARG 165 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 1pj4A1 ILE 166 H -0.04 0.74 -0.12 -0.55 8.25 8.28 1pj4A1 ILE 166 HA -0.05 0.01 0.58 -0.75 4.18 3.97 1pj4A1 ILE 166 HB -0.04 0.09 0.05 -0.04 1.89 1.95 1pj4A1 ILE 166 HG12 -0.06 -0.04 -0.09 -0.04 1.49 1.26 1pj4A1 ILE 166 HG13 -0.05 0.07 -0.04 -0.04 1.21 1.15 1pj4A1 ILE 166 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 1pj4A1 ILE 166 HD13 -0.09 0.00 0.02 -0.04 0.88 0.78 1pj4A1 LEU 167 H -0.03 0.13 0.18 -0.55 8.37 8.10 1pj4A1 LEU 167 HA -0.04 -0.00 0.31 -0.75 4.35 3.87 1pj4A1 LEU 167 HB2 -0.05 0.14 0.06 -0.04 1.64 1.75 1pj4A1 LEU 167 HB3 -0.06 0.04 -0.10 -0.04 1.64 1.48 1pj4A1 LEU 167 HG -0.07 0.02 -0.24 -0.04 1.64 1.31 1pj4A1 LEU 167 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1pj4A1 LEU 167 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 1pj4A1 GLY 168 H -0.04 0.35 0.32 -0.55 8.43 8.52 1pj4A1 GLY 168 HA2 -0.02 0.08 0.84 -0.51 4.01 4.40 1pj4A1 GLY 168 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 1pj4A1 LEU 169 H -0.03 0.50 -0.01 -0.55 8.37 8.29 1pj4A1 LEU 169 HA -0.02 0.11 0.60 -0.75 4.35 4.28 1pj4A1 LEU 169 HB2 -0.03 0.23 0.11 -0.04 1.64 1.91 1pj4A1 LEU 169 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.49 1pj4A1 LEU 169 HG -0.02 0.02 -0.01 -0.04 1.64 1.60 1pj4A1 LEU 169 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1pj4A1 LEU 169 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 1pj4A1 GLY 170 H -0.02 0.09 -0.27 -0.55 8.43 7.68 1pj4A1 GLY 170 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.75 1pj4A1 GLY 170 HA3 -0.02 0.16 0.73 -0.51 4.01 4.36 1pj4A1 ASP 171 H -0.03 0.08 0.21 -0.55 8.40 8.11 1pj4A1 ASP 171 HA -0.05 0.20 0.78 -0.75 4.63 4.80 1pj4A1 ASP 171 HB2 -0.05 0.04 0.26 -0.04 2.71 2.92 1pj4A1 ASP 171 HB3 -0.06 -0.03 0.27 -0.04 2.70 2.84 1pj4A1 LEU 172 H -0.04 0.56 0.35 -0.55 8.37 8.69 1pj4A1 LEU 172 HA -0.03 0.18 0.91 -0.75 4.35 4.66 1pj4A1 LEU 172 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 1pj4A1 LEU 172 HB3 0.13 0.03 -0.02 -0.04 1.64 1.74 1pj4A1 LEU 172 HG -0.00 -0.00 -0.45 -0.04 1.64 1.15 1pj4A1 LEU 172 HD13 0.02 0.01 -0.26 -0.04 0.93 0.66 1pj4A1 LEU 172 HD23 0.05 0.05 -0.09 -0.04 0.89 0.85 1pj4A1 GLY 173 H -0.04 0.08 0.09 -0.55 8.43 8.02 1pj4A1 GLY 173 HA2 -0.01 0.14 0.37 -0.51 4.01 4.01 1pj4A1 GLY 173 HA3 0.10 0.02 0.36 -0.51 4.01 3.98 1pj4A1 VAL 174 H 0.10 0.15 0.18 -0.55 8.24 8.13 1pj4A1 VAL 174 HA 0.02 0.02 0.31 -0.75 4.13 3.73 1pj4A1 VAL 174 HB -0.32 0.15 0.13 -0.04 2.12 2.04 1pj4A1 VAL 174 HG13 0.10 0.03 -0.05 -0.04 0.97 1.02 1pj4A1 VAL 174 HG23 -0.07 -0.04 0.06 -0.04 0.95 0.87 1pj4A1 TYR 175 H 0.23 0.28 -0.23 -0.55 8.29 8.02 1pj4A1 TYR 175 HA -0.00 0.05 0.42 -0.75 4.56 4.28 1pj4A1 TYR 175 HB2 0.07 0.31 0.16 -0.04 3.06 3.55 1pj4A1 TYR 175 HB3 0.01 0.20 0.08 -0.04 2.98 3.24 1pj4A1 TYR 175 HD2 0.07 0.02 -0.01 -0.04 7.15 7.19 1pj4A1 TYR 175 HE2 0.04 0.13 0.01 -0.04 6.85 6.98 1pj4A1 GLY 176 H 0.01 0.51 -0.66 -0.55 8.43 7.74 1pj4A1 GLY 176 HA2 -0.12 0.02 0.24 -0.51 4.01 3.65 1pj4A1 GLY 176 HA3 -0.09 -0.12 0.17 -0.51 4.01 3.45 1pj4A1 GLY 178 HA2 0.05 0.01 0.27 -0.51 4.01 3.84 1pj4A1 GLY 178 HA3 -0.13 0.05 0.13 -0.51 4.01 3.54 1pj4A1 ILE 179 H -0.13 0.60 0.38 -0.55 8.25 8.55 1pj4A1 ILE 179 HA 0.01 0.00 0.46 -0.75 4.18 3.90 1pj4A1 ILE 179 HB -0.09 0.25 0.21 -0.04 1.89 2.22 1pj4A1 ILE 179 HG12 -0.08 0.15 -0.07 -0.04 1.49 1.45 1pj4A1 ILE 179 HG13 -0.06 -0.16 -0.01 -0.04 1.21 0.94 1pj4A1 ILE 179 HG23 -0.04 -0.05 -0.17 -0.04 0.93 0.63 1pj4A1 ILE 179 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 1pj4A1 PRO 180 HA -0.12 -0.02 0.41 -0.51 4.44 4.19 1pj4A1 PRO 180 HB2 -0.17 0.07 -0.07 -0.04 2.28 2.06 1pj4A1 PRO 180 HB3 -0.19 0.17 0.04 -0.04 2.02 2.00 1pj4A1 PRO 180 HG2 -0.19 0.15 -0.04 -0.04 2.03 1.90 1pj4A1 PRO 180 HG3 -0.15 -0.08 -0.14 -0.04 2.03 1.62 1pj4A1 PRO 180 HD2 -0.14 0.25 -0.15 -0.04 3.68 3.60 1pj4A1 PRO 180 HD3 -0.12 0.11 0.19 -0.04 3.65 3.78 1pj4A1 VAL 181 H -0.05 0.21 -0.45 -0.55 8.24 7.40 1pj4A1 VAL 181 HA -0.04 0.05 0.29 -0.75 4.13 3.68 1pj4A1 VAL 181 HB 0.08 0.11 0.01 -0.04 2.12 2.27 1pj4A1 VAL 181 HG13 0.04 0.02 -0.20 -0.04 0.97 0.78 1pj4A1 VAL 181 HG23 0.03 0.00 -0.10 -0.04 0.95 0.84 1pj4A1 GLY 182 H 0.08 0.50 -0.19 -0.55 8.43 8.27 1pj4A1 GLY 182 HA2 0.16 0.09 0.39 -0.51 4.01 4.13 1pj4A1 GLY 182 HA3 0.20 0.06 0.32 -0.51 4.01 4.08 1pj4A1 LYS 183 H 0.05 0.59 -0.13 -0.55 8.42 8.37 1pj4A1 LYS 183 HA 0.16 -0.04 0.37 -0.75 4.32 4.05 1pj4A1 LYS 183 HB2 -0.13 0.15 0.13 -0.04 1.87 1.98 1pj4A1 LYS 183 HB3 -0.25 -0.06 -0.06 -0.04 1.79 1.38 1pj4A1 LYS 183 HG2 0.03 0.26 0.02 -0.04 1.46 1.73 1pj4A1 LYS 183 HG3 -0.14 -0.10 -0.08 -0.04 1.46 1.10 1pj4A1 LYS 183 HD2 -0.54 -0.03 -0.06 -0.04 1.69 1.01 1pj4A1 LYS 183 HD3 0.21 0.02 -0.05 -0.04 1.68 1.83 1pj4A1 LYS 183 HE2 0.19 0.03 -0.05 -0.04 2.99 3.12 1pj4A1 LYS 183 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1pj4A1 LEU 184 H -0.08 0.67 -0.14 -0.55 8.37 8.27 1pj4A1 LEU 184 HA -0.28 -0.03 0.35 -0.75 4.35 3.64 1pj4A1 LEU 184 HB2 -0.11 0.15 0.05 -0.04 1.64 1.69 1pj4A1 LEU 184 HB3 -0.16 0.02 -0.04 -0.04 1.64 1.43 1pj4A1 LEU 184 HG -0.33 0.01 -0.03 -0.04 1.64 1.25 1pj4A1 LEU 184 HD13 -0.25 0.01 -0.33 -0.04 0.93 0.32 1pj4A1 LEU 184 HD23 -0.86 -0.01 -0.15 -0.04 0.89 -0.17 1pj4A1 CYS 185 H 0.10 0.40 -0.48 -0.55 8.50 7.98 1pj4A1 CYS 185 HA 0.33 0.07 0.42 -0.75 4.58 4.64 1pj4A1 CYS 185 HB2 0.16 0.19 0.10 -0.04 2.97 3.39 1pj4A1 CYS 185 HB3 0.24 -0.08 -0.04 -0.04 2.97 3.05 1pj4A1 LEU 186 H 0.17 0.44 -0.22 -0.55 8.37 8.21 1pj4A1 LEU 186 HA 0.04 0.02 0.50 -0.75 4.35 4.16 1pj4A1 LEU 186 HB2 0.25 0.16 0.12 -0.04 1.64 2.13 1pj4A1 LEU 186 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.47 1pj4A1 LEU 186 HG -0.03 0.17 -0.02 -0.04 1.64 1.72 1pj4A1 LEU 186 HD13 -0.68 -0.05 -0.06 -0.04 0.93 0.10 1pj4A1 LEU 186 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1pj4A1 TYR 187 H 0.37 0.31 -0.32 -0.55 8.29 8.10 1pj4A1 TYR 187 HA 0.10 -0.03 0.32 -0.75 4.56 4.19 1pj4A1 TYR 187 HB2 0.04 0.24 0.15 -0.04 3.06 3.44 1pj4A1 TYR 187 HB3 -0.01 0.04 -0.13 -0.04 2.98 2.84 1pj4A1 TYR 187 HD2 0.18 0.07 -0.15 -0.04 7.15 7.21 1pj4A1 TYR 187 HE2 -0.00 -0.03 -0.16 -0.04 6.85 6.62 1pj4A1 THR 188 H 0.09 0.37 -0.30 -0.55 8.28 7.89 1pj4A1 THR 188 HA -0.09 -0.06 0.51 -0.75 4.39 4.00 1pj4A1 THR 188 HB -0.34 0.03 0.11 -0.04 4.32 4.08 1pj4A1 THR 188 HG23 -1.05 -0.01 -0.19 -0.04 1.22 -0.06 1pj4A1 ALA 189 H 0.11 0.65 0.05 -0.55 8.40 8.67 1pj4A1 ALA 189 HA 0.12 0.06 0.40 -0.75 4.34 4.17 1pj4A1 ALA 189 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 1pj4A1 CYS 190 H -0.00 0.43 -0.28 -0.55 8.50 8.10 1pj4A1 CYS 190 HA -0.06 0.07 0.69 -0.75 4.58 4.54 1pj4A1 CYS 190 HB2 -0.12 0.19 0.09 -0.04 2.97 3.09 1pj4A1 CYS 190 HB3 -0.15 -0.03 -0.07 -0.04 2.97 2.68 1pj4A1 ALA 191 H -0.03 0.45 -0.03 -0.55 8.40 8.23 1pj4A1 ALA 191 HA -0.04 0.20 0.88 -0.75 4.34 4.62 1pj4A1 ALA 191 HB3 -0.09 -0.04 -0.09 -0.04 1.41 1.16 1pj4A1 GLY 192 H 0.01 0.34 -0.12 -0.55 8.43 8.12 1pj4A1 GLY 192 HA2 0.13 0.18 0.34 -0.51 4.01 4.15 1pj4A1 GLY 192 HA3 0.07 0.01 0.36 -0.51 4.01 3.94 1pj4A1 ILE 193 H -0.01 0.18 -0.27 -0.55 8.25 7.59 1pj4A1 ILE 193 HA -0.01 0.13 0.51 -0.75 4.18 4.05 1pj4A1 ILE 193 HB 0.08 -0.13 -0.30 -0.04 1.89 1.50 1pj4A1 ILE 193 HG12 -0.01 0.06 -0.10 -0.04 1.49 1.41 1pj4A1 ILE 193 HG13 -0.03 0.06 -0.20 -0.04 1.21 1.00 1pj4A1 ILE 193 HG23 0.06 0.02 -0.22 -0.04 0.93 0.75 1pj4A1 ILE 193 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.60 1pj4A1 ARG 194 H -0.09 0.16 0.12 -0.55 8.46 8.11 1pj4A1 ARG 194 HA -0.72 0.14 0.41 -0.75 4.34 3.42 1pj4A1 ARG 194 HB2 -0.13 0.01 0.13 -0.04 1.90 1.87 1pj4A1 ARG 194 HB3 -0.21 -0.09 -0.00 -0.04 1.80 1.46 1pj4A1 ARG 194 HG2 0.17 -0.00 0.05 -0.04 1.67 1.84 1pj4A1 ARG 194 HG3 0.04 0.10 0.11 -0.04 1.67 1.88 1pj4A1 ARG 194 HD2 0.11 0.04 0.01 -0.04 3.22 3.34 1pj4A1 ARG 194 HD3 -0.01 0.03 0.03 -0.04 3.22 3.24 1pj4A1 PRO 195 HA -0.28 0.08 0.39 -0.51 4.44 4.12 1pj4A1 PRO 195 HB2 -0.30 0.02 0.03 -0.04 2.28 1.98 1pj4A1 PRO 195 HB3 -0.22 0.04 0.06 -0.04 2.02 1.85 1pj4A1 PRO 195 HG2 -1.33 0.05 0.03 -0.04 2.03 0.73 1pj4A1 PRO 195 HG3 -1.34 0.06 0.06 -0.04 2.03 0.77 1pj4A1 PRO 195 HD2 -1.25 0.05 0.17 -0.04 3.68 2.61 1pj4A1 PRO 195 HD3 -2.04 0.22 0.20 -0.04 3.65 1.98 1pj4A1 ASP 196 H -0.24 0.13 -0.13 -0.55 8.40 7.62 1pj4A1 ASP 196 HA -0.01 0.13 0.42 -0.75 4.63 4.41 1pj4A1 ASP 196 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 1pj4A1 ASP 196 HB3 -0.03 -0.00 0.08 -0.04 2.70 2.71 1pj4A1 ARG 197 H -0.14 0.34 -0.78 -0.55 8.46 7.32 1pj4A1 ARG 197 HA -0.09 0.23 0.86 -0.75 4.34 4.59 1pj4A1 ARG 197 HB2 -0.13 0.07 0.07 -0.04 1.90 1.87 1pj4A1 ARG 197 HB3 -0.16 -0.12 0.27 -0.04 1.80 1.75 1pj4A1 ARG 197 HG2 -0.12 0.17 -0.15 -0.04 1.67 1.53 1pj4A1 ARG 197 HG3 -0.12 -0.17 -0.18 -0.04 1.67 1.17 1pj4A1 ARG 197 HD2 -0.18 -0.07 0.02 -0.04 3.22 2.95 1pj4A1 ARG 197 HD3 -0.44 0.12 0.03 -0.04 3.22 2.89 1pj4A1 CYS 198 H -0.08 0.53 -0.10 -0.55 8.50 8.31 1pj4A1 CYS 198 HA -0.17 0.23 1.01 -0.75 4.58 4.90 1pj4A1 CYS 198 HB2 -0.12 0.10 0.10 -0.04 2.97 3.01 1pj4A1 CYS 198 HB3 -0.23 -0.12 -0.01 -0.04 2.97 2.56 1pj4A1 LEU 199 H -0.26 0.54 0.32 -0.55 8.37 8.42 1pj4A1 LEU 199 HA -0.40 0.22 0.88 -0.75 4.35 4.30 1pj4A1 LEU 199 HB2 -0.55 0.09 -0.20 -0.04 1.64 0.94 1pj4A1 LEU 199 HB3 -0.38 -0.02 0.03 -0.04 1.64 1.24 1pj4A1 LEU 199 HG -0.50 -0.12 -0.35 -0.04 1.64 0.62 1pj4A1 LEU 199 HD13 -1.81 0.01 -0.01 -0.04 0.93 -0.92 1pj4A1 LEU 199 HD23 -0.43 0.00 -0.10 -0.04 0.89 0.32 1pj4A1 PRO 200 HA -0.26 0.15 0.76 -0.51 4.44 4.57 1pj4A1 PRO 200 HB2 -0.20 0.01 -0.16 -0.04 2.28 1.89 1pj4A1 PRO 200 HB3 -0.17 0.04 -0.23 -0.04 2.02 1.61 1pj4A1 PRO 200 HG2 -0.20 -0.08 0.10 -0.04 2.03 1.81 1pj4A1 PRO 200 HG3 -0.08 0.08 -0.05 -0.04 2.03 1.93 1pj4A1 PRO 200 HD2 -0.34 0.15 0.23 -0.04 3.68 3.68 1pj4A1 PRO 200 HD3 -0.16 0.18 -0.07 -0.04 3.65 3.56 1pj4A1 VAL 201 H -0.28 0.63 0.45 -0.55 8.24 8.50 1pj4A1 VAL 201 HA -0.39 0.34 1.19 -0.75 4.13 4.52 1pj4A1 VAL 201 HB -0.29 -0.12 0.02 -0.04 2.12 1.69 1pj4A1 VAL 201 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 1pj4A1 VAL 201 HG23 -0.18 0.04 -0.30 -0.04 0.95 0.47 1pj4A1 CYS 202 H -0.40 0.73 0.38 -0.55 8.50 8.66 1pj4A1 CYS 202 HA -0.26 0.17 1.09 -0.75 4.58 4.82 1pj4A1 CYS 202 HB2 -0.30 0.06 -0.08 -0.04 2.97 2.60 1pj4A1 CYS 202 HB3 -0.30 0.02 0.13 -0.04 2.97 2.78 1pj4A1 ILE 203 H -0.24 0.73 0.40 -0.55 8.25 8.59 1pj4A1 ILE 203 HA -0.16 0.27 0.93 -0.75 4.18 4.46 1pj4A1 ILE 203 HB -0.15 -0.09 0.14 -0.04 1.89 1.75 1pj4A1 ILE 203 HG12 -0.47 0.01 -0.13 -0.04 1.49 0.87 1pj4A1 ILE 203 HG13 -0.36 -0.04 -0.10 -0.04 1.21 0.67 1pj4A1 ILE 203 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 1pj4A1 ILE 203 HD13 -0.60 0.03 -0.11 -0.04 0.88 0.15 1pj4A1 ASP 204 H -0.02 0.88 0.38 -0.55 8.40 9.09 1pj4A1 ASP 204 HA -0.02 0.16 1.01 -0.75 4.63 5.02 1pj4A1 ASP 204 HB2 0.01 0.13 -0.04 -0.04 2.71 2.76 1pj4A1 ASP 204 HB3 0.01 -0.01 0.16 -0.04 2.70 2.81 1pj4A1 VAL 205 H -0.00 0.33 0.21 -0.55 8.24 8.24 1pj4A1 VAL 205 HA 0.04 0.06 1.00 -0.75 4.13 4.48 1pj4A1 VAL 205 HB 0.07 -0.05 0.28 -0.04 2.12 2.37 1pj4A1 VAL 205 HG13 0.27 0.01 -0.14 -0.04 0.97 1.06 1pj4A1 VAL 205 HG23 -0.12 0.01 0.01 -0.04 0.95 0.81 1pj4A1 GLY 206 H 0.00 0.02 0.01 -0.55 8.43 7.91 1pj4A1 GLY 206 HA2 0.01 0.16 0.29 -0.51 4.01 3.95 1pj4A1 GLY 206 HA3 -0.02 0.34 0.52 -0.51 4.01 4.34 1pj4A1 THR 207 H -0.05 0.82 0.29 -0.55 8.28 8.79 1pj4A1 THR 207 HA -0.07 0.06 0.76 -0.75 4.39 4.39 1pj4A1 THR 207 HB -0.06 0.03 -0.15 -0.04 4.32 4.09 1pj4A1 THR 207 HG23 -0.34 0.06 -0.11 -0.04 1.22 0.79 1pj4A1 ASP 208 H -0.08 0.15 0.19 -0.55 8.40 8.12 1pj4A1 ASP 208 HA -0.06 0.20 0.79 -0.75 4.63 4.81 1pj4A1 ASP 208 HB2 -0.05 -0.01 0.15 -0.04 2.71 2.76 1pj4A1 ASP 208 HB3 -0.04 0.05 0.18 -0.04 2.70 2.85 1pj4A1 ASN 209 H -0.12 0.02 -0.17 -0.55 8.53 7.72 1pj4A1 ASN 209 HA -0.07 0.07 0.56 -0.75 4.76 4.57 1pj4A1 ASN 209 HB2 -0.11 0.22 0.18 -0.04 2.88 3.14 1pj4A1 ASN 209 HB3 -0.20 -0.04 0.13 -0.04 2.79 2.64 1pj4A1 ASN 209 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 1pj4A1 ASN 209 HD22 -0.06 0.52 0.22 -0.04 7.74 8.37 1pj4A1 ILE 210 H -0.06 0.23 0.28 -0.55 8.25 8.15 1pj4A1 ILE 210 HA -0.07 0.10 0.29 -0.75 4.18 3.75 1pj4A1 ILE 210 HB -0.04 -0.03 0.12 -0.04 1.89 1.90 1pj4A1 ILE 210 HG12 -0.04 0.07 0.18 -0.04 1.49 1.66 1pj4A1 ILE 210 HG13 -0.03 0.01 0.07 -0.04 1.21 1.21 1pj4A1 ILE 210 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1pj4A1 ILE 210 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 1pj4A1 ALA 211 H -0.06 0.06 -0.13 -0.55 8.40 7.73 1pj4A1 ALA 211 HA -0.03 0.11 0.37 -0.75 4.34 4.03 1pj4A1 ALA 211 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1pj4A1 LEU 212 H -0.17 0.08 -0.31 -0.55 8.37 7.43 1pj4A1 LEU 212 HA -0.19 0.10 0.45 -0.75 4.35 3.96 1pj4A1 LEU 212 HB2 -0.53 0.04 0.02 -0.04 1.64 1.13 1pj4A1 LEU 212 HB3 -1.15 0.04 -0.03 -0.04 1.64 0.47 1pj4A1 LEU 212 HG -0.19 -0.09 0.02 -0.04 1.64 1.33 1pj4A1 LEU 212 HD13 -0.30 -0.00 -0.05 -0.04 0.93 0.54 1pj4A1 LEU 212 HD23 -0.26 0.03 -0.01 -0.04 0.89 0.61 1pj4A1 LEU 213 H -0.18 0.29 -0.26 -0.55 8.37 7.68 1pj4A1 LEU 213 HA 0.06 0.10 0.38 -0.75 4.35 4.13 1pj4A1 LEU 213 HB2 -0.06 0.07 0.02 -0.04 1.64 1.63 1pj4A1 LEU 213 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 1pj4A1 LEU 213 HG -0.17 0.03 -0.13 -0.04 1.64 1.33 1pj4A1 LEU 213 HD13 -0.05 0.00 -0.18 -0.04 0.93 0.67 1pj4A1 LEU 213 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 1pj4A1 LYS 214 H -0.04 0.24 -0.64 -0.55 8.42 7.43 1pj4A1 LYS 214 HA -0.05 0.17 0.82 -0.75 4.32 4.50 1pj4A1 LYS 214 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.85 1pj4A1 LYS 214 HB3 -0.03 -0.05 -0.05 -0.04 1.79 1.62 1pj4A1 LYS 214 HG2 -0.03 0.12 0.09 -0.04 1.46 1.60 1pj4A1 LYS 214 HG3 -0.01 0.05 -0.24 -0.04 1.46 1.23 1pj4A1 LYS 214 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1pj4A1 LYS 214 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.53 1pj4A1 LYS 214 HE2 -0.01 -0.11 -0.01 -0.04 2.99 2.82 1pj4A1 LYS 214 HE3 0.01 0.06 -0.01 -0.04 2.99 3.00 1pj4A1 ASP 215 H 0.04 0.27 -0.23 -0.55 8.40 7.94 1pj4A1 ASP 215 HA 0.05 0.11 0.66 -0.75 4.63 4.70 1pj4A1 ASP 215 HB2 0.05 0.07 0.14 -0.04 2.71 2.92 1pj4A1 ASP 215 HB3 0.10 0.07 0.23 -0.04 2.70 3.06 1pj4A1 PRO 216 HA -0.02 0.14 0.42 -0.51 4.44 4.46 1pj4A1 PRO 216 HB2 -0.37 0.04 0.05 -0.04 2.28 1.96 1pj4A1 PRO 216 HB3 -0.18 0.01 0.09 -0.04 2.02 1.90 1pj4A1 PRO 216 HG2 -0.91 0.04 0.00 -0.04 2.03 1.13 1pj4A1 PRO 216 HG3 -0.30 0.01 0.07 -0.04 2.03 1.77 1pj4A1 PRO 216 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1pj4A1 PRO 216 HD3 -0.07 0.27 0.28 -0.04 3.65 4.08 1pj4A1 PHE 217 H 0.10 -0.02 -0.39 -0.55 8.34 7.48 1pj4A1 PHE 217 HA 0.13 0.26 0.81 -0.75 4.62 5.07 1pj4A1 PHE 217 HB2 0.30 -0.11 -0.10 -0.04 3.15 3.19 1pj4A1 PHE 217 HB3 0.24 0.16 -0.04 -0.04 3.06 3.38 1pj4A1 PHE 217 HD2 0.30 0.02 -0.03 -0.04 7.28 7.52 1pj4A1 PHE 217 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.32 1pj4A1 PHE 217 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 1pj4A1 TYR 218 H 0.31 0.30 -0.37 -0.55 8.29 7.98 1pj4A1 TYR 218 HA -0.05 -0.04 0.22 -0.75 4.56 3.94 1pj4A1 TYR 218 HB2 -0.12 0.00 0.12 -0.04 3.06 3.02 1pj4A1 TYR 218 HB3 -0.21 0.11 -0.04 -0.04 2.98 2.80 1pj4A1 TYR 218 HD2 -1.07 0.03 -0.19 -0.04 7.15 5.87 1pj4A1 TYR 218 HE2 -0.41 0.01 -0.18 -0.04 6.85 6.23 1pj4A1 GLY 220 HA2 -0.35 -0.02 0.20 -0.51 4.01 3.33 1pj4A1 GLY 220 HA3 -0.48 -0.21 0.24 -0.51 4.01 3.05 1pj4A1 LEU 221 H -0.08 -0.07 0.07 -0.55 8.37 7.74 1pj4A1 LEU 221 HA -0.06 0.12 0.44 -0.75 4.35 4.10 1pj4A1 LEU 221 HB2 -0.01 -0.14 0.07 -0.04 1.64 1.52 1pj4A1 LEU 221 HB3 0.02 0.01 -0.16 -0.04 1.64 1.46 1pj4A1 LEU 221 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 1pj4A1 LEU 221 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 1pj4A1 LEU 221 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 1pj4A1 TYR 222 H 0.13 0.16 0.09 -0.55 8.29 8.12 1pj4A1 TYR 222 HA 0.05 0.16 0.66 -0.75 4.56 4.68 1pj4A1 TYR 222 HB2 0.01 -0.06 0.21 -0.04 3.06 3.18 1pj4A1 TYR 222 HB3 -0.00 0.01 0.16 -0.04 2.98 3.10 1pj4A1 TYR 222 HD2 -0.00 -0.09 0.03 -0.04 7.15 7.05 1pj4A1 TYR 222 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 1pj4A1 GLN 223 H 0.04 0.47 0.00 -0.55 8.47 8.44 1pj4A1 GLN 223 HA 0.03 0.11 0.57 -0.75 4.36 4.32 1pj4A1 GLN 223 HB2 0.02 -0.01 0.06 -0.04 2.15 2.17 1pj4A1 GLN 223 HB3 0.04 0.09 -0.21 -0.04 2.02 1.90 1pj4A1 GLN 223 HG2 0.03 -0.13 -0.34 -0.04 2.40 1.92 1pj4A1 GLN 223 HG3 0.01 0.04 -0.29 -0.04 2.39 2.11 1pj4A1 GLN 223 HE21 0.03 -0.12 -0.06 -0.04 6.97 6.77 1pj4A1 GLN 223 HE22 0.01 0.32 -0.11 -0.04 7.69 7.87 1pj4A1 LYS 224 H -0.00 0.10 0.12 -0.55 8.42 8.08 1pj4A1 LYS 224 HA -0.04 0.29 0.45 -0.75 4.32 4.27 1pj4A1 LYS 224 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.84 1pj4A1 LYS 224 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1pj4A1 LYS 224 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 1pj4A1 LYS 224 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1pj4A1 LYS 224 HD2 -0.04 -0.08 0.08 -0.04 1.69 1.61 1pj4A1 LYS 224 HD3 -0.04 0.12 0.01 -0.04 1.68 1.73 1pj4A1 LYS 224 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1pj4A1 LYS 224 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1pj4A1 ARG 225 H -0.05 0.02 -0.13 -0.55 8.46 7.75 1pj4A1 ARG 225 HA -0.06 0.24 0.26 -0.75 4.34 4.03 1pj4A1 ARG 225 HB2 -0.08 -0.07 0.00 -0.04 1.90 1.71 1pj4A1 ARG 225 HB3 -0.13 0.03 -0.22 -0.04 1.80 1.44 1pj4A1 ARG 225 HG2 -0.10 0.14 -0.25 -0.04 1.67 1.42 1pj4A1 ARG 225 HG3 -0.08 -0.16 -0.39 -0.04 1.67 1.01 1pj4A1 ARG 225 HD2 -0.08 -0.06 0.01 -0.04 3.22 3.05 1pj4A1 ARG 225 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.00 1pj4A1 ASP 226 H -0.04 0.50 0.27 -0.55 8.40 8.57 1pj4A1 ASP 226 HA -0.00 0.07 0.65 -0.75 4.63 4.60 1pj4A1 ASP 226 HB2 0.03 0.15 0.17 -0.04 2.71 3.01 1pj4A1 ASP 226 HB3 0.05 -0.03 0.26 -0.04 2.70 2.93 1pj4A1 ARG 227 H -0.01 0.24 0.13 -0.55 8.46 8.26 1pj4A1 ARG 227 HA -0.06 0.19 0.84 -0.75 4.34 4.56 1pj4A1 ARG 227 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 1pj4A1 ARG 227 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.89 1pj4A1 ARG 227 HG2 -0.11 -0.04 -0.15 -0.04 1.67 1.34 1pj4A1 ARG 227 HG3 -0.07 0.14 -0.34 -0.04 1.67 1.36 1pj4A1 ARG 227 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 1pj4A1 ARG 227 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 1pj4A1 THR 228 H 0.07 0.02 -0.19 -0.55 8.28 7.64 1pj4A1 THR 228 HA 0.07 0.27 0.71 -0.75 4.39 4.68 1pj4A1 THR 228 HB 0.06 0.00 0.20 -0.04 4.32 4.54 1pj4A1 THR 228 HG23 0.04 0.03 0.02 -0.04 1.22 1.26 1pj4A1 GLN 229 H 0.08 0.23 0.15 -0.55 8.47 8.38 1pj4A1 GLN 229 HA 0.12 0.10 0.40 -0.75 4.36 4.23 1pj4A1 GLN 229 HB2 0.07 0.07 0.13 -0.04 2.15 2.37 1pj4A1 GLN 229 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1pj4A1 GLN 229 HG2 0.07 -0.03 0.06 -0.04 2.40 2.46 1pj4A1 GLN 229 HG3 0.05 0.08 0.01 -0.04 2.39 2.49 1pj4A1 GLN 229 HE21 0.05 0.05 -0.08 -0.04 6.97 6.94 1pj4A1 GLN 229 HE22 0.06 0.02 -0.06 -0.04 7.69 7.67 1pj4A1 GLN 230 H 0.10 0.05 -0.34 -0.55 8.47 7.74 1pj4A1 GLN 230 HA 0.08 0.11 0.35 -0.75 4.36 4.15 1pj4A1 GLN 230 HB2 0.09 -0.08 0.01 -0.04 2.15 2.13 1pj4A1 GLN 230 HB3 0.09 0.08 -0.04 -0.04 2.02 2.11 1pj4A1 GLN 230 HG2 0.06 0.06 0.02 -0.04 2.40 2.50 1pj4A1 GLN 230 HG3 0.06 -0.06 0.02 -0.04 2.39 2.37 1pj4A1 GLN 230 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 1pj4A1 GLN 230 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1pj4A1 TYR 231 H 0.25 0.33 -0.37 -0.55 8.29 7.95 1pj4A1 TYR 231 HA 0.09 0.05 0.44 -0.75 4.56 4.40 1pj4A1 TYR 231 HB2 0.10 0.16 0.09 -0.04 3.06 3.37 1pj4A1 TYR 231 HB3 0.13 0.14 0.07 -0.04 2.98 3.28 1pj4A1 TYR 231 HD2 0.16 -0.00 -0.02 -0.04 7.15 7.25 1pj4A1 TYR 231 HE2 0.23 -0.03 -0.05 -0.04 6.85 6.96 1pj4A1 ASP 232 H 0.21 0.20 -0.14 -0.55 8.40 8.12 1pj4A1 ASP 232 HA 0.06 0.03 0.33 -0.75 4.63 4.29 1pj4A1 ASP 232 HB2 0.13 0.10 0.12 -0.04 2.71 3.02 1pj4A1 ASP 232 HB3 0.16 0.05 -0.01 -0.04 2.70 2.86 1pj4A1 ASP 233 H 0.08 0.50 -0.22 -0.55 8.40 8.22 1pj4A1 ASP 233 HA 0.06 0.07 0.39 -0.75 4.63 4.39 1pj4A1 ASP 233 HB2 0.06 0.00 0.04 -0.04 2.71 2.77 1pj4A1 ASP 233 HB3 0.06 0.05 0.11 -0.04 2.70 2.87 1pj4A1 LEU 234 H 0.04 0.53 -0.22 -0.55 8.37 8.18 1pj4A1 LEU 234 HA 0.03 -0.04 0.41 -0.75 4.35 4.00 1pj4A1 LEU 234 HB2 0.06 0.03 0.14 -0.04 1.64 1.83 1pj4A1 LEU 234 HB3 0.02 0.13 0.17 -0.04 1.64 1.92 1pj4A1 LEU 234 HG -0.01 0.01 -0.30 -0.04 1.64 1.30 1pj4A1 LEU 234 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.82 1pj4A1 LEU 234 HD23 0.06 -0.02 -0.23 -0.04 0.89 0.65 1pj4A1 ILE 235 H -0.13 0.51 -0.10 -0.55 8.25 7.98 1pj4A1 ILE 235 HA -0.07 0.00 0.35 -0.75 4.18 3.71 1pj4A1 ILE 235 HB -0.31 0.09 0.04 -0.04 1.89 1.68 1pj4A1 ILE 235 HG12 -0.52 0.24 0.02 -0.04 1.49 1.18 1pj4A1 ILE 235 HG13 -0.69 -0.09 -0.07 -0.04 1.21 0.33 1pj4A1 ILE 235 HG23 -0.44 -0.00 -0.10 -0.04 0.93 0.35 1pj4A1 ILE 235 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.60 1pj4A1 ASP 236 H 0.03 0.40 -0.34 -0.55 8.40 7.94 1pj4A1 ASP 236 HA 0.12 0.05 0.39 -0.75 4.63 4.44 1pj4A1 ASP 236 HB2 0.07 0.06 0.21 -0.04 2.71 3.01 1pj4A1 ASP 236 HB3 0.09 -0.02 -0.05 -0.04 2.70 2.68 1pj4A1 GLU 237 H 0.03 0.49 -0.09 -0.55 8.60 8.48 1pj4A1 GLU 237 HA 0.01 0.04 0.40 -0.75 4.29 3.98 1pj4A1 GLU 237 HB2 0.02 0.00 0.12 -0.04 2.09 2.18 1pj4A1 GLU 237 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 1pj4A1 GLU 237 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.13 1pj4A1 GLU 237 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1pj4A1 PHE 238 H 0.10 0.43 -0.37 -0.55 8.34 7.94 1pj4A1 PHE 238 HA -0.10 -0.05 0.22 -0.75 4.62 3.94 1pj4A1 PHE 238 HB2 -0.11 -0.09 -0.01 -0.04 3.15 2.90 1pj4A1 PHE 238 HB3 -0.18 0.17 0.12 -0.04 3.06 3.14 1pj4A1 PHE 238 HD2 -0.22 0.03 -0.02 -0.04 7.28 7.03 1pj4A1 PHE 238 HE2 -0.32 0.01 -0.11 -0.04 7.38 6.91 1pj4A1 PHE 238 HZ -0.29 0.01 -0.14 -0.04 7.32 6.87 1pj4A1 LYS 240 HA -0.01 -0.05 0.32 -0.75 4.32 3.82 1pj4A1 LYS 240 HB2 0.03 0.07 0.11 -0.04 1.87 2.04 1pj4A1 LYS 240 HB3 -0.02 0.03 0.04 -0.04 1.79 1.79 1pj4A1 LYS 240 HG2 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1pj4A1 LYS 240 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 1pj4A1 LYS 240 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1pj4A1 LYS 240 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.53 1pj4A1 LYS 240 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1pj4A1 LYS 240 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1pj4A1 ALA 241 H -0.13 0.63 -0.69 -0.55 8.40 7.66 1pj4A1 ALA 241 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 1pj4A1 ALA 241 HB3 -0.05 -0.03 -0.02 -0.04 1.41 1.28 1pj4A1 ILE 242 H -0.37 0.72 0.21 -0.55 8.25 8.27 1pj4A1 ILE 242 HA -0.11 0.05 0.38 -0.75 4.18 3.74 1pj4A1 ILE 242 HB -0.62 0.04 0.01 -0.04 1.89 1.28 1pj4A1 ILE 242 HG12 -0.63 0.02 0.03 -0.04 1.49 0.87 1pj4A1 ILE 242 HG13 -0.98 -0.07 -0.06 -0.04 1.21 0.05 1pj4A1 ILE 242 HG23 -0.16 0.01 -0.31 -0.04 0.93 0.44 1pj4A1 ILE 242 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.75 1pj4A1 THR 243 H -0.21 0.14 -0.24 -0.55 8.28 7.43 1pj4A1 THR 243 HA -0.01 0.24 0.33 -0.75 4.39 4.19 1pj4A1 THR 243 HB 0.07 -0.08 -0.18 -0.04 4.32 4.09 1pj4A1 THR 243 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.18 1pj4A1 ASP 244 H -0.07 0.51 -0.25 -0.55 8.40 8.05 1pj4A1 ASP 244 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 1pj4A1 ASP 244 HB2 -0.06 0.07 0.15 -0.04 2.71 2.83 1pj4A1 ASP 244 HB3 -0.05 -0.07 -0.01 -0.04 2.70 2.53 1pj4A1 ARG 245 H -0.16 0.38 -0.25 -0.55 8.46 7.89 1pj4A1 ARG 245 HA -0.18 0.07 0.65 -0.75 4.34 4.13 1pj4A1 ARG 245 HB2 -0.26 -0.10 0.03 -0.04 1.90 1.53 1pj4A1 ARG 245 HB3 -0.57 0.06 0.11 -0.04 1.80 1.35 1pj4A1 ARG 245 HG2 -1.02 0.07 -0.30 -0.04 1.67 0.37 1pj4A1 ARG 245 HG3 -0.32 -0.07 0.04 -0.04 1.67 1.28 1pj4A1 ARG 245 HD2 -0.23 -0.09 -0.14 -0.04 3.22 2.72 1pj4A1 ARG 245 HD3 -0.77 0.01 -0.07 -0.04 3.22 2.34 1pj4A1 TYR 246 H -0.09 0.47 0.03 -0.55 8.29 8.15 1pj4A1 TYR 246 HA 0.02 0.23 0.96 -0.75 4.56 5.01 1pj4A1 TYR 246 HB2 -0.03 0.05 0.03 -0.04 3.06 3.07 1pj4A1 TYR 246 HB3 0.04 0.17 0.12 -0.04 2.98 3.27 1pj4A1 TYR 246 HD2 0.00 0.08 -0.02 -0.04 7.15 7.17 1pj4A1 TYR 246 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.71 1pj4A1 GLY 247 H 0.04 0.44 -0.09 -0.55 8.43 8.27 1pj4A1 GLY 247 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 1pj4A1 GLY 247 HA3 0.07 0.20 0.90 -0.51 4.01 4.67 1pj4A1 ARG 248 H 0.02 0.13 0.15 -0.55 8.46 8.21 1pj4A1 ARG 248 HA 0.08 0.05 0.45 -0.75 4.34 4.16 1pj4A1 ARG 248 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 1pj4A1 ARG 248 HB3 -0.02 0.04 0.02 -0.04 1.80 1.81 1pj4A1 ARG 248 HG2 -0.01 0.10 0.10 -0.04 1.67 1.83 1pj4A1 ARG 248 HG3 0.09 -0.03 0.13 -0.04 1.67 1.82 1pj4A1 ARG 248 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.16 1pj4A1 ARG 248 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 1pj4A1 ASN 249 H 0.02 0.05 -0.33 -0.55 8.53 7.73 1pj4A1 ASN 249 HA -0.01 0.23 0.86 -0.75 4.76 5.09 1pj4A1 ASN 249 HB2 -0.00 0.24 0.05 -0.04 2.88 3.13 1pj4A1 ASN 249 HB3 -0.05 -0.07 -0.07 -0.04 2.79 2.56 1pj4A1 ASN 249 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1pj4A1 ASN 249 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 1pj4A1 THR 250 H 0.04 0.28 -0.51 -0.55 8.28 7.54 1pj4A1 THR 250 HA 0.03 0.10 0.38 -0.75 4.39 4.15 1pj4A1 THR 250 HB -0.01 -0.11 -0.11 -0.04 4.32 4.04 1pj4A1 THR 250 HG23 -0.05 -0.01 -0.44 -0.04 1.22 0.68 1pj4A1 LEU 251 H 0.04 0.50 0.29 -0.55 8.37 8.66 1pj4A1 LEU 251 HA 0.11 0.17 0.47 -0.75 4.35 4.35 1pj4A1 LEU 251 HB2 0.10 0.16 0.21 -0.04 1.64 2.07 1pj4A1 LEU 251 HB3 0.15 -0.18 0.21 -0.04 1.64 1.78 1pj4A1 LEU 251 HG 0.14 0.04 -0.08 -0.04 1.64 1.70 1pj4A1 LEU 251 HD13 0.28 -0.03 -0.06 -0.04 0.93 1.08 1pj4A1 LEU 251 HD23 0.40 -0.02 -0.24 -0.04 0.89 0.99 1pj4A1 ILE 252 H 0.12 0.63 0.34 -0.55 8.25 8.80 1pj4A1 ILE 252 HA -0.05 0.16 0.96 -0.75 4.18 4.49 1pj4A1 ILE 252 HB 0.03 -0.01 0.10 -0.04 1.89 1.96 1pj4A1 ILE 252 HG12 -0.17 -0.03 -0.26 -0.04 1.49 0.98 1pj4A1 ILE 252 HG13 -0.07 0.37 -0.43 -0.04 1.21 1.03 1pj4A1 ILE 252 HG23 -0.14 -0.05 -0.21 -0.04 0.93 0.48 1pj4A1 ILE 252 HD13 -0.36 -0.04 -0.16 -0.04 0.88 0.28 1pj4A1 GLN 253 H -0.08 0.91 0.32 -0.55 8.47 9.07 1pj4A1 GLN 253 HA -0.52 0.14 0.93 -0.75 4.36 4.16 1pj4A1 GLN 253 HB2 -0.01 0.06 0.01 -0.04 2.15 2.17 1pj4A1 GLN 253 HB3 -0.13 0.06 0.25 -0.04 2.02 2.16 1pj4A1 GLN 253 HG2 -0.31 -0.08 -0.31 -0.04 2.40 1.66 1pj4A1 GLN 253 HG3 -0.99 -0.08 -0.04 -0.04 2.39 1.24 1pj4A1 GLN 253 HE21 -0.79 0.03 -0.09 -0.04 6.97 6.07 1pj4A1 GLN 253 HE22 -0.29 -0.10 -0.10 -0.04 7.69 7.15 1pj4A1 PHE 254 H -0.04 0.63 0.44 -0.55 8.34 8.82 1pj4A1 PHE 254 HA -0.06 0.20 0.74 -0.75 4.62 4.74 1pj4A1 PHE 254 HB2 -0.22 0.01 0.20 -0.04 3.15 3.09 1pj4A1 PHE 254 HB3 -0.26 -0.15 -0.00 -0.04 3.06 2.61 1pj4A1 PHE 254 HD2 -0.90 -0.00 -0.10 -0.04 7.28 6.23 1pj4A1 PHE 254 HE2 -0.52 0.03 -0.13 -0.04 7.38 6.72 1pj4A1 PHE 254 HZ -0.41 0.07 -0.12 -0.04 7.32 6.83 1pj4A1 GLU 255 H 0.17 0.87 0.43 -0.55 8.60 9.53 1pj4A1 GLU 255 HA 0.03 -0.06 1.03 -0.75 4.29 4.53 1pj4A1 GLU 255 HB2 -0.10 0.06 -0.20 -0.04 2.09 1.80 1pj4A1 GLU 255 HB3 -0.06 0.11 -0.04 -0.04 1.99 1.95 1pj4A1 GLU 255 HG2 -0.06 0.07 -0.14 -0.04 2.34 2.16 1pj4A1 GLU 255 HG3 -0.02 -0.06 -0.07 -0.04 2.34 2.15 1pj4A1 ASP 256 H 0.05 0.08 0.17 -0.55 8.40 8.15 1pj4A1 ASP 256 HA 0.04 0.10 0.44 -0.75 4.63 4.46 1pj4A1 ASP 256 HB2 -0.06 0.07 -0.17 -0.04 2.71 2.52 1pj4A1 ASP 256 HB3 -0.05 -0.00 -0.09 -0.04 2.70 2.52 1pj4A1 PHE 257 H 0.31 0.07 -0.10 -0.55 8.34 8.07 1pj4A1 PHE 257 HA 0.08 0.01 0.79 -0.75 4.62 4.74 1pj4A1 PHE 257 HB2 0.13 -0.03 -0.04 -0.04 3.15 3.17 1pj4A1 PHE 257 HB3 0.16 0.01 -0.09 -0.04 3.06 3.11 1pj4A1 PHE 257 HD2 0.30 -0.06 -0.16 -0.04 7.28 7.32 1pj4A1 PHE 257 HE2 0.05 0.17 -0.15 -0.04 7.38 7.40 1pj4A1 PHE 257 HZ -0.22 0.10 -0.21 -0.04 7.32 6.95 1pj4A1 GLY 258 H 0.16 0.10 0.09 -0.55 8.43 8.24 1pj4A1 GLY 258 HA2 0.06 0.15 0.32 -0.51 4.01 4.03 1pj4A1 GLY 258 HA3 0.08 0.05 0.28 -0.51 4.01 3.92 1pj4A1 ASN 259 H 0.07 0.20 0.14 -0.55 8.53 8.40 1pj4A1 ASN 259 HA 0.08 0.06 0.37 -0.75 4.76 4.51 1pj4A1 ASN 259 HB2 0.09 0.04 0.17 -0.04 2.88 3.14 1pj4A1 ASN 259 HB3 0.10 -0.01 0.17 -0.04 2.79 3.01 1pj4A1 ASN 259 HD21 0.14 0.13 0.04 -0.04 7.03 7.30 1pj4A1 ASN 259 HD22 0.13 -0.10 0.11 -0.04 7.74 7.83 1pj4A1 HIS 260 H 0.17 0.11 -0.06 -0.55 8.41 8.08 1pj4A1 HIS 260 HA 0.05 0.10 0.39 -0.75 4.63 4.42 1pj4A1 HIS 260 HB2 0.02 0.04 0.10 -0.04 3.26 3.37 1pj4A1 HIS 260 HB3 0.01 -0.06 0.07 -0.04 3.20 3.18 1pj4A1 HIS 260 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.77 1pj4A1 HIS 260 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1pj4A1 ASN 261 H 0.07 0.04 -0.20 -0.55 8.53 7.89 1pj4A1 ASN 261 HA -0.56 0.10 0.34 -0.75 4.76 3.88 1pj4A1 ASN 261 HB2 0.23 -0.04 -0.01 -0.04 2.88 3.02 1pj4A1 ASN 261 HB3 0.07 0.07 -0.06 -0.04 2.79 2.82 1pj4A1 ASN 261 HD21 0.10 0.07 -0.01 -0.04 7.03 7.15 1pj4A1 ASN 261 HD22 0.27 -0.09 0.01 -0.04 7.74 7.89 1pj4A1 ALA 262 H -0.02 0.49 -0.39 -0.55 8.40 7.93 1pj4A1 ALA 262 HA -0.14 0.02 0.30 -0.75 4.34 3.76 1pj4A1 ALA 262 HB3 -0.18 0.02 -0.03 -0.04 1.41 1.18 1pj4A1 PHE 263 H -0.06 0.38 -0.04 -0.55 8.34 8.06 1pj4A1 PHE 263 HA -0.22 0.06 0.46 -0.75 4.62 4.16 1pj4A1 PHE 263 HB2 -0.38 0.05 0.15 -0.04 3.15 2.93 1pj4A1 PHE 263 HB3 -0.56 0.03 0.01 -0.04 3.06 2.49 1pj4A1 PHE 263 HD2 -0.42 0.16 0.04 -0.04 7.28 7.02 1pj4A1 PHE 263 HE2 -0.18 -0.03 -0.09 -0.04 7.38 7.04 1pj4A1 PHE 263 HZ -0.16 0.10 -0.29 -0.04 7.32 6.93 1pj4A1 ARG 264 H -0.21 0.40 -0.06 -0.55 8.46 8.04 1pj4A1 ARG 264 HA -0.05 0.04 0.35 -0.75 4.34 3.93 1pj4A1 ARG 264 HB2 -0.18 0.02 0.06 -0.04 1.90 1.76 1pj4A1 ARG 264 HB3 -0.31 -0.01 0.10 -0.04 1.80 1.53 1pj4A1 ARG 264 HG2 -0.65 0.03 0.09 -0.04 1.67 1.10 1pj4A1 ARG 264 HG3 -0.62 0.03 -0.16 -0.04 1.67 0.88 1pj4A1 ARG 264 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.93 1pj4A1 ARG 264 HD3 -1.14 -0.01 -0.13 -0.04 3.22 1.90 1pj4A1 PHE 265 H -0.27 0.48 -0.36 -0.55 8.34 7.64 1pj4A1 PHE 265 HA -0.29 0.10 0.53 -0.75 4.62 4.21 1pj4A1 PHE 265 HB2 -0.48 0.07 0.09 -0.04 3.15 2.79 1pj4A1 PHE 265 HB3 -0.56 0.01 -0.05 -0.04 3.06 2.41 1pj4A1 PHE 265 HD2 -0.20 -0.01 -0.13 -0.04 7.28 6.90 1pj4A1 PHE 265 HE2 0.16 -0.05 -0.07 -0.04 7.38 7.38 1pj4A1 PHE 265 HZ -0.31 -0.05 -0.12 -0.04 7.32 6.80 1pj4A1 LEU 266 H -0.16 0.37 -0.16 -0.55 8.37 7.88 1pj4A1 LEU 266 HA -0.14 0.05 0.40 -0.75 4.35 3.91 1pj4A1 LEU 266 HB2 -0.20 -0.06 0.13 -0.04 1.64 1.47 1pj4A1 LEU 266 HB3 -0.09 0.10 0.26 -0.04 1.64 1.87 1pj4A1 LEU 266 HG 0.02 0.07 -0.18 -0.04 1.64 1.51 1pj4A1 LEU 266 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1pj4A1 LEU 266 HD23 -0.07 -0.04 0.01 -0.04 0.89 0.76 1pj4A1 ARG 267 H -0.00 0.67 0.04 -0.55 8.46 8.61 1pj4A1 ARG 267 HA 0.04 0.05 0.37 -0.75 4.34 4.05 1pj4A1 ARG 267 HB2 0.14 -0.05 0.06 -0.04 1.90 2.01 1pj4A1 ARG 267 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 1pj4A1 ARG 267 HG2 -0.01 0.05 -0.26 -0.04 1.67 1.41 1pj4A1 ARG 267 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 1pj4A1 ARG 267 HD2 0.07 -0.07 -0.05 -0.04 3.22 3.13 1pj4A1 ARG 267 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1pj4A1 LYS 268 H -0.10 0.39 -0.32 -0.55 8.42 7.83 1pj4A1 LYS 268 HA -0.12 0.03 0.39 -0.75 4.32 3.87 1pj4A1 LYS 268 HB2 -0.18 -0.01 0.14 -0.04 1.87 1.78 1pj4A1 LYS 268 HB3 -0.51 0.03 0.13 -0.04 1.79 1.40 1pj4A1 LYS 268 HG2 -0.60 0.05 -0.14 -0.04 1.46 0.73 1pj4A1 LYS 268 HG3 -0.19 -0.04 0.05 -0.04 1.46 1.23 1pj4A1 LYS 268 HD2 -0.12 -0.07 -0.03 -0.04 1.69 1.43 1pj4A1 LYS 268 HD3 -0.55 0.00 -0.06 -0.04 1.68 1.04 1pj4A1 LYS 268 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1pj4A1 LYS 268 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1pj4A1 TYR 269 H -0.03 0.36 -0.29 -0.55 8.29 7.78 1pj4A1 TYR 269 HA 0.12 0.22 1.10 -0.75 4.56 5.24 1pj4A1 TYR 269 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 1pj4A1 TYR 269 HB3 0.31 -0.01 -0.00 -0.04 2.98 3.23 1pj4A1 TYR 269 HD2 0.06 0.05 -0.05 -0.04 7.15 7.18 1pj4A1 TYR 269 HE2 -0.16 -0.06 -0.07 -0.04 6.85 6.52 1pj4A1 ARG 270 H 0.11 0.66 0.10 -0.55 8.46 8.78 1pj4A1 ARG 270 HA 0.21 0.08 0.42 -0.75 4.34 4.29 1pj4A1 ARG 270 HB2 0.14 0.03 0.18 -0.04 1.90 2.21 1pj4A1 ARG 270 HB3 0.11 -0.05 0.18 -0.04 1.80 2.00 1pj4A1 ARG 270 HG2 0.05 0.15 0.11 -0.04 1.67 1.95 1pj4A1 ARG 270 HG3 0.06 0.00 -0.18 -0.04 1.67 1.51 1pj4A1 ARG 270 HD2 0.08 -0.11 -0.12 -0.04 3.22 3.02 1pj4A1 ARG 270 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.16 1pj4A1 GLU 271 H 0.04 0.07 -0.48 -0.55 8.60 7.69 1pj4A1 GLU 271 HA -0.26 0.19 0.82 -0.75 4.29 4.28 1pj4A1 GLU 271 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 1pj4A1 GLU 271 HB3 -0.15 -0.00 0.04 -0.04 1.99 1.84 1pj4A1 GLU 271 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 1pj4A1 GLU 271 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.20 1pj4A1 LYS 272 H 0.07 0.24 -0.06 -0.55 8.42 8.12 1pj4A1 LYS 272 HA -0.05 0.17 0.95 -0.75 4.32 4.64 1pj4A1 LYS 272 HB2 -0.10 -0.07 0.03 -0.04 1.87 1.69 1pj4A1 LYS 272 HB3 -0.12 0.02 0.13 -0.04 1.79 1.78 1pj4A1 LYS 272 HG2 -0.97 0.05 -0.00 -0.04 1.46 0.50 1pj4A1 LYS 272 HG3 -0.26 -0.03 0.11 -0.04 1.46 1.25 1pj4A1 LYS 272 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 1pj4A1 LYS 272 HD3 -0.20 -0.03 0.02 -0.04 1.68 1.42 1pj4A1 LYS 272 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1pj4A1 LYS 272 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 1pj4A1 TYR 273 H 0.26 0.47 0.17 -0.55 8.29 8.65 1pj4A1 TYR 273 HA 0.05 0.27 0.87 -0.75 4.56 4.99 1pj4A1 TYR 273 HB2 0.09 -0.09 -0.09 -0.04 3.06 2.93 1pj4A1 TYR 273 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 1pj4A1 TYR 273 HD2 0.06 0.02 0.02 -0.04 7.15 7.21 1pj4A1 TYR 273 HE2 0.05 -0.06 -0.02 -0.04 6.85 6.78 1pj4A1 CYS 274 H 0.16 0.30 0.10 -0.55 8.50 8.51 1pj4A1 CYS 274 HA 0.09 0.07 0.62 -0.75 4.58 4.61 1pj4A1 CYS 274 HB2 -0.02 0.15 -0.00 -0.04 2.97 3.05 1pj4A1 CYS 274 HB3 0.06 0.14 -0.15 -0.04 2.97 2.99 1pj4A1 THR 275 H 0.24 0.33 0.12 -0.55 8.28 8.41 1pj4A1 THR 275 HA 0.27 0.20 0.98 -0.75 4.39 5.08 1pj4A1 THR 275 HB 0.19 0.06 -0.34 -0.04 4.32 4.19 1pj4A1 THR 275 HG23 0.23 0.02 -0.31 -0.04 1.22 1.11 1pj4A1 PHE 276 H 0.16 0.54 0.38 -0.55 8.34 8.87 1pj4A1 PHE 276 HA 0.10 0.12 0.59 -0.75 4.62 4.68 1pj4A1 PHE 276 HB2 0.24 -0.09 0.08 -0.04 3.15 3.34 1pj4A1 PHE 276 HB3 0.30 0.19 -0.25 -0.04 3.06 3.26 1pj4A1 PHE 276 HD2 0.15 0.00 -0.29 -0.04 7.28 7.11 1pj4A1 PHE 276 HE2 0.21 -0.00 -0.15 -0.04 7.38 7.40 1pj4A1 PHE 276 HZ 0.21 0.03 -0.09 -0.04 7.32 7.43 1pj4A1 ASN 277 H 0.06 0.21 0.19 -0.55 8.53 8.45 1pj4A1 ASN 277 HA -0.15 0.29 1.11 -0.75 4.76 5.26 1pj4A1 ASN 277 HB2 -0.18 0.17 0.05 -0.04 2.88 2.88 1pj4A1 ASN 277 HB3 -0.16 -0.04 0.21 -0.04 2.79 2.76 1pj4A1 ASN 277 HD21 -0.03 -0.10 -0.06 -0.04 7.03 6.79 1pj4A1 ASN 277 HD22 -0.15 0.16 -0.01 -0.04 7.74 7.70 1pj4A1 ASP 278 H -0.19 0.69 0.28 -0.55 8.40 8.63 1pj4A1 ASP 278 HA 0.23 0.01 0.46 -0.75 4.63 4.58 1pj4A1 ASP 278 HB2 -0.14 0.16 0.11 -0.04 2.71 2.79 1pj4A1 ASP 278 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.71 1pj4A1 ASP 279 H -0.03 0.14 -0.11 -0.55 8.40 7.85 1pj4A1 ASP 279 HA 0.02 0.17 0.57 -0.75 4.63 4.63 1pj4A1 ASP 279 HB2 -0.05 -0.00 0.03 -0.04 2.71 2.65 1pj4A1 ASP 279 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 1pj4A1 ILE 280 H -0.11 0.08 -0.29 -0.55 8.25 7.38 1pj4A1 ILE 280 HA -0.12 0.29 0.66 -0.75 4.18 4.26 1pj4A1 ILE 280 HB -0.22 -0.01 0.12 -0.04 1.89 1.73 1pj4A1 ILE 280 HG12 -0.57 0.01 -0.04 -0.04 1.49 0.85 1pj4A1 ILE 280 HG13 -0.34 -0.19 -0.17 -0.04 1.21 0.47 1pj4A1 ILE 280 HG23 -0.15 0.06 -0.08 -0.04 0.93 0.71 1pj4A1 ILE 280 HD13 -0.94 0.01 -0.12 -0.04 0.88 -0.21 1pj4A1 GLN 281 H -0.14 0.47 0.18 -0.55 8.47 8.44 1pj4A1 GLN 281 HA -0.28 0.24 0.70 -0.75 4.36 4.27 1pj4A1 GLN 281 HB2 -0.55 0.02 0.12 -0.04 2.15 1.70 1pj4A1 GLN 281 HB3 -1.99 0.07 -0.01 -0.04 2.02 0.05 1pj4A1 GLN 281 HG2 -0.26 0.10 -0.02 -0.04 2.40 2.18 1pj4A1 GLN 281 HG3 -0.19 -0.16 -0.02 -0.04 2.39 1.98 1pj4A1 GLN 281 HE21 0.19 0.19 0.01 -0.04 6.97 7.32 1pj4A1 GLN 281 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 1pj4A1 GLY 282 H 0.02 0.12 0.11 -0.55 8.43 8.13 1pj4A1 GLY 282 HA2 0.26 0.13 0.44 -0.51 4.01 4.32 1pj4A1 GLY 282 HA3 0.28 0.04 0.38 -0.51 4.01 4.20 1pj4A1 THR 283 H 0.07 0.31 -0.18 -0.55 8.28 7.93 1pj4A1 THR 283 HA 0.12 0.01 0.36 -0.75 4.39 4.12 1pj4A1 THR 283 HB 0.05 0.12 -0.12 -0.04 4.32 4.33 1pj4A1 THR 283 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 1pj4A1 ALA 284 H 0.02 0.10 -0.68 -0.55 8.40 7.29 1pj4A1 ALA 284 HA 0.09 0.00 0.25 -0.75 4.34 3.93 1pj4A1 ALA 284 HB3 0.01 0.10 -0.14 -0.04 1.41 1.34 1pj4A1 ALA 285 H 0.09 0.39 -0.35 -0.55 8.40 7.99 1pj4A1 ALA 285 HA 0.13 0.11 0.35 -0.75 4.34 4.17 1pj4A1 ALA 285 HB3 0.23 0.01 0.07 -0.04 1.41 1.67 1pj4A1 VAL 286 H 0.14 0.36 -0.20 -0.55 8.24 7.99 1pj4A1 VAL 286 HA 0.17 0.11 0.32 -0.75 4.13 3.98 1pj4A1 VAL 286 HB 0.08 0.01 -0.31 -0.04 2.12 1.86 1pj4A1 VAL 286 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.78 1pj4A1 VAL 286 HG23 0.13 0.02 -0.19 -0.04 0.95 0.87 1pj4A1 ALA 287 H 0.17 0.51 -0.28 -0.55 8.40 8.26 1pj4A1 ALA 287 HA 0.39 -0.01 0.32 -0.75 4.34 4.29 1pj4A1 ALA 287 HB3 0.21 0.02 0.01 -0.04 1.41 1.62 1pj4A1 LEU 288 H 0.15 0.57 -0.17 -0.55 8.37 8.37 1pj4A1 LEU 288 HA 0.07 -0.00 0.29 -0.75 4.35 3.96 1pj4A1 LEU 288 HB2 0.09 0.02 0.00 -0.04 1.64 1.71 1pj4A1 LEU 288 HB3 0.10 0.08 0.11 -0.04 1.64 1.89 1pj4A1 LEU 288 HG 0.05 -0.03 -0.31 -0.04 1.64 1.31 1pj4A1 LEU 288 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1pj4A1 LEU 288 HD23 0.06 0.02 -0.07 -0.04 0.89 0.85 1pj4A1 ALA 289 H 0.14 0.49 -0.23 -0.55 8.40 8.25 1pj4A1 ALA 289 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1pj4A1 ALA 289 HB3 0.14 0.01 0.12 -0.04 1.41 1.63 1pj4A1 GLY 290 H 0.20 0.44 -0.37 -0.55 8.43 8.16 1pj4A1 GLY 290 HA2 -0.55 0.16 0.44 -0.51 4.01 3.55 1pj4A1 GLY 290 HA3 0.13 -0.03 0.25 -0.51 4.01 3.85 1pj4A1 LEU 291 H 0.10 0.48 -0.07 -0.55 8.37 8.33 1pj4A1 LEU 291 HA -0.07 -0.00 0.41 -0.75 4.35 3.93 1pj4A1 LEU 291 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1pj4A1 LEU 291 HB3 -0.10 -0.00 -0.08 -0.04 1.64 1.42 1pj4A1 LEU 291 HG -0.19 0.00 -0.09 -0.04 1.64 1.33 1pj4A1 LEU 291 HD13 -0.58 -0.02 -0.11 -0.04 0.93 0.17 1pj4A1 LEU 291 HD23 -0.07 0.05 -0.21 -0.04 0.89 0.62 1pj4A1 LEU 292 H -0.01 0.68 -0.11 -0.55 8.37 8.39 1pj4A1 LEU 292 HA -0.02 -0.00 0.38 -0.75 4.35 3.96 1pj4A1 LEU 292 HB2 -0.01 0.14 0.12 -0.04 1.64 1.86 1pj4A1 LEU 292 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.51 1pj4A1 LEU 292 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 1pj4A1 LEU 292 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1pj4A1 LEU 292 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1pj4A1 ALA 293 H -0.06 0.44 -0.28 -0.55 8.40 7.95 1pj4A1 ALA 293 HA -0.03 0.02 0.44 -0.75 4.34 4.02 1pj4A1 ALA 293 HB3 -0.13 0.03 0.14 -0.04 1.41 1.41 1pj4A1 ALA 294 H -0.00 0.51 -0.11 -0.55 8.40 8.25 1pj4A1 ALA 294 HA 0.04 0.05 0.39 -0.75 4.34 4.06 1pj4A1 ALA 294 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1pj4A1 GLN 295 H 0.01 0.70 -0.12 -0.55 8.47 8.51 1pj4A1 GLN 295 HA 0.06 -0.07 0.42 -0.75 4.36 4.02 1pj4A1 GLN 295 HB2 0.03 0.03 0.08 -0.04 2.15 2.24 1pj4A1 GLN 295 HB3 0.02 0.18 0.10 -0.04 2.02 2.28 1pj4A1 GLN 295 HG2 0.06 0.03 -0.03 -0.04 2.40 2.41 1pj4A1 GLN 295 HG3 0.05 -0.02 -0.16 -0.04 2.39 2.22 1pj4A1 GLN 295 HE21 0.32 0.58 0.05 -0.04 6.97 7.88 1pj4A1 GLN 295 HE22 0.19 -0.04 -0.02 -0.04 7.69 7.78 1pj4A1 LYS 296 H 0.01 0.40 -0.50 -0.55 8.42 7.77 1pj4A1 LYS 296 HA 0.02 -0.02 0.43 -0.75 4.32 4.00 1pj4A1 LYS 296 HB2 0.00 0.32 0.17 -0.04 1.87 2.33 1pj4A1 LYS 296 HB3 0.01 -0.10 0.02 -0.04 1.79 1.69 1pj4A1 LYS 296 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 1pj4A1 LYS 296 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 1pj4A1 LYS 296 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 1pj4A1 LYS 296 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 1pj4A1 LYS 296 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1pj4A1 LYS 296 HE3 -0.00 0.06 0.00 -0.04 2.99 3.01 1pj4A1 VAL 297 H 0.03 0.44 -0.41 -0.55 8.24 7.76 1pj4A1 VAL 297 HA 0.03 0.09 0.77 -0.75 4.13 4.26 1pj4A1 VAL 297 HB 0.04 0.12 0.09 -0.04 2.12 2.33 1pj4A1 VAL 297 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 1pj4A1 VAL 297 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1pj4A1 ILE 298 H 0.04 0.25 0.04 -0.55 8.25 8.02 1pj4A1 ILE 298 HA 0.02 0.17 0.80 -0.75 4.18 4.42 1pj4A1 ILE 298 HB 0.05 -0.07 0.04 -0.04 1.89 1.87 1pj4A1 ILE 298 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 1pj4A1 ILE 298 HG13 0.04 0.04 -0.10 -0.04 1.21 1.16 1pj4A1 ILE 298 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1pj4A1 ILE 298 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1pj4A1 SER 299 H 0.04 0.69 0.14 -0.55 8.46 8.78 1pj4A1 SER 299 HA 0.03 0.04 0.31 -0.75 4.49 4.12 1pj4A1 SER 299 HB2 0.01 0.14 -0.10 -0.04 3.95 3.96 1pj4A1 SER 299 HB3 0.01 -0.12 0.12 -0.04 3.93 3.91 1pj4A1 LYS 300 H 0.04 0.05 -0.13 -0.55 8.42 7.82 1pj4A1 LYS 300 HA -0.06 0.20 0.65 -0.75 4.32 4.35 1pj4A1 LYS 300 HB2 -0.07 0.05 -0.07 -0.04 1.87 1.74 1pj4A1 LYS 300 HB3 -0.11 -0.07 -0.02 -0.04 1.79 1.55 1pj4A1 LYS 300 HG2 -0.57 0.02 -0.51 -0.04 1.46 0.36 1pj4A1 LYS 300 HG3 -0.18 0.00 -0.06 -0.04 1.46 1.17 1pj4A1 LYS 300 HD2 -0.19 -0.07 -0.12 -0.04 1.69 1.27 1pj4A1 LYS 300 HD3 -0.26 0.19 -0.25 -0.04 1.68 1.32 1pj4A1 LYS 300 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1pj4A1 LYS 300 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1pj4A1 PRO 301 HA -0.01 0.01 0.41 -0.51 4.44 4.33 1pj4A1 PRO 301 HB2 -0.05 -0.05 0.14 -0.04 2.28 2.27 1pj4A1 PRO 301 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1pj4A1 PRO 301 HG2 -0.03 0.02 0.10 -0.04 2.03 2.09 1pj4A1 PRO 301 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 1pj4A1 PRO 301 HD2 -0.08 0.09 0.19 -0.04 3.68 3.84 1pj4A1 PRO 301 HD3 -0.04 0.34 0.31 -0.04 3.65 4.21 1pj4A1 ILE 302 H 0.05 0.15 0.19 -0.55 8.25 8.09 1pj4A1 ILE 302 HA 0.41 0.13 0.29 -0.75 4.18 4.26 1pj4A1 ILE 302 HB 0.11 0.06 0.14 -0.04 1.89 2.16 1pj4A1 ILE 302 HG12 0.08 0.01 -0.04 -0.04 1.49 1.50 1pj4A1 ILE 302 HG13 0.12 -0.02 -0.16 -0.04 1.21 1.11 1pj4A1 ILE 302 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.91 1pj4A1 ILE 302 HD13 0.17 0.02 0.02 -0.04 0.88 1.05 1pj4A1 SER 303 H 0.02 -0.03 -0.52 -0.55 8.46 7.38 1pj4A1 SER 303 HA 0.06 0.13 0.53 -0.75 4.49 4.45 1pj4A1 SER 303 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 1pj4A1 SER 303 HB3 0.03 -0.06 0.04 -0.04 3.93 3.89 1pj4A1 GLU 304 H -0.08 0.69 -0.13 -0.55 8.60 8.54 1pj4A1 GLU 304 HA -0.01 0.19 0.77 -0.75 4.29 4.49 1pj4A1 GLU 304 HB2 -0.13 0.05 0.05 -0.04 2.09 2.03 1pj4A1 GLU 304 HB3 -0.07 0.01 0.16 -0.04 1.99 2.06 1pj4A1 GLU 304 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.21 1pj4A1 GLU 304 HG3 -0.04 -0.12 -0.04 -0.04 2.34 2.11 1pj4A1 HIS 305 H 0.07 0.23 -0.49 -0.55 8.41 7.68 1pj4A1 HIS 305 HA 0.01 0.02 0.57 -0.75 4.63 4.48 1pj4A1 HIS 305 HB2 0.04 0.16 0.07 -0.04 3.26 3.50 1pj4A1 HIS 305 HB3 0.04 -0.05 -0.10 -0.04 3.20 3.05 1pj4A1 HIS 305 HD2 0.02 -0.05 0.02 -0.04 6.97 6.92 1pj4A1 HIS 305 HE1 -0.01 -0.06 -0.08 -0.04 7.75 7.56 1pj4A1 LYS 306 H 0.11 0.09 0.14 -0.55 8.42 8.20 1pj4A1 LYS 306 HA 0.16 0.34 0.87 -0.75 4.32 4.94 1pj4A1 LYS 306 HB2 0.04 0.10 -0.19 -0.04 1.87 1.78 1pj4A1 LYS 306 HB3 -0.00 -0.24 0.25 -0.04 1.79 1.75 1pj4A1 LYS 306 HG2 -0.09 0.23 -0.19 -0.04 1.46 1.37 1pj4A1 LYS 306 HG3 -0.00 -0.09 -0.19 -0.04 1.46 1.14 1pj4A1 LYS 306 HD2 0.28 0.08 0.05 -0.04 1.69 2.06 1pj4A1 LYS 306 HD3 0.12 0.01 -0.01 -0.04 1.68 1.76 1pj4A1 LYS 306 HE2 -0.36 -0.10 -0.05 -0.04 2.99 2.44 1pj4A1 LYS 306 HE3 0.28 -0.04 -0.00 -0.04 2.99 3.19 1pj4A1 ILE 307 H 0.17 0.83 0.30 -0.55 8.25 9.01 1pj4A1 ILE 307 HA -0.03 0.16 1.08 -0.75 4.18 4.64 1pj4A1 ILE 307 HB 0.11 0.04 0.11 -0.04 1.89 2.11 1pj4A1 ILE 307 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.20 1pj4A1 ILE 307 HG13 0.04 -0.07 -0.29 -0.04 1.21 0.85 1pj4A1 ILE 307 HG23 -0.32 -0.03 -0.23 -0.04 0.93 0.31 1pj4A1 ILE 307 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1pj4A1 LEU 308 H -0.04 0.65 0.35 -0.55 8.37 8.78 1pj4A1 LEU 308 HA 0.25 0.27 1.03 -0.75 4.35 5.15 1pj4A1 LEU 308 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 1pj4A1 LEU 308 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 1pj4A1 LEU 308 HG 0.36 -0.08 -0.34 -0.04 1.64 1.55 1pj4A1 LEU 308 HD13 0.25 0.02 -0.17 -0.04 0.93 0.99 1pj4A1 LEU 308 HD23 -0.53 -0.01 -0.18 -0.04 0.89 0.13 1pj4A1 PHE 309 H 0.46 0.75 0.42 -0.55 8.34 9.42 1pj4A1 PHE 309 HA 0.18 0.04 0.93 -0.75 4.62 5.01 1pj4A1 PHE 309 HB2 0.13 0.11 0.10 -0.04 3.15 3.45 1pj4A1 PHE 309 HB3 0.10 0.11 -0.06 -0.04 3.06 3.17 1pj4A1 PHE 309 HD2 0.05 0.07 -0.08 -0.04 7.28 7.29 1pj4A1 PHE 309 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 1pj4A1 PHE 309 HZ -0.03 -0.03 -0.21 -0.04 7.32 7.02 1pj4A1 LEU 310 H 0.21 0.63 0.37 -0.55 8.37 9.04 1pj4A1 LEU 310 HA 0.14 0.25 0.87 -0.75 4.35 4.85 1pj4A1 LEU 310 HB2 -0.62 0.06 0.06 -0.04 1.64 1.10 1pj4A1 LEU 310 HB3 -0.17 -0.19 0.35 -0.04 1.64 1.58 1pj4A1 LEU 310 HG -0.10 -0.04 -0.17 -0.04 1.64 1.28 1pj4A1 LEU 310 HD13 -0.32 0.05 0.00 -0.04 0.93 0.63 1pj4A1 LEU 310 HD23 -0.42 -0.06 0.02 -0.04 0.89 0.39 1pj4A1 GLY 311 H 0.24 1.10 0.13 -0.55 8.43 9.36 1pj4A1 GLY 311 HA2 0.08 -0.14 0.37 -0.51 4.01 3.81 1pj4A1 GLY 311 HA3 0.07 0.12 0.71 -0.51 4.01 4.41 1pj4A1 ALA 312 H 0.04 0.03 0.02 -0.55 8.40 7.94 1pj4A1 ALA 312 HA -0.05 0.23 0.65 -0.75 4.34 4.42 1pj4A1 ALA 312 HB3 0.04 0.05 -0.07 -0.04 1.41 1.39 1pj4A1 GLY 313 H 0.02 0.11 -0.06 -0.55 8.43 7.95 1pj4A1 GLY 313 HA2 0.08 0.29 0.87 -0.51 4.01 4.73 1pj4A1 GLY 313 HA3 0.07 -0.04 0.39 -0.51 4.01 3.92 1pj4A1 GLU 314 H 0.11 0.12 0.12 -0.55 8.60 8.40 1pj4A1 GLU 314 HA -0.06 0.08 0.32 -0.75 4.29 3.89 1pj4A1 GLU 314 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.10 1pj4A1 GLU 314 HB3 -0.16 0.04 -0.22 -0.04 1.99 1.60 1pj4A1 GLU 314 HG2 -0.48 0.02 -0.00 -0.04 2.34 1.84 1pj4A1 GLU 314 HG3 -0.00 -0.08 0.11 -0.04 2.34 2.32 1pj4A1 ALA 315 H 0.01 0.04 -0.06 -0.55 8.40 7.84 1pj4A1 ALA 315 HA 0.01 0.20 0.50 -0.75 4.34 4.29 1pj4A1 ALA 315 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1pj4A1 ALA 316 H -0.02 -0.06 -0.26 -0.55 8.40 7.51 1pj4A1 ALA 316 HA -0.42 0.10 0.27 -0.75 4.34 3.53 1pj4A1 ALA 316 HB3 -0.27 0.01 -0.14 -0.04 1.41 0.98 1pj4A1 LEU 317 H -0.06 0.60 -0.24 -0.55 8.37 8.11 1pj4A1 LEU 317 HA -0.26 0.12 0.37 -0.75 4.35 3.82 1pj4A1 LEU 317 HB2 0.26 -0.00 -0.03 -0.04 1.64 1.83 1pj4A1 LEU 317 HB3 0.11 -0.01 -0.07 -0.04 1.64 1.62 1pj4A1 LEU 317 HG -0.04 0.04 -0.26 -0.04 1.64 1.34 1pj4A1 LEU 317 HD13 -0.27 -0.05 -0.17 -0.04 0.93 0.40 1pj4A1 LEU 317 HD23 -0.06 0.05 -0.20 -0.04 0.89 0.64 1pj4A1 GLY 318 H 0.00 0.45 -0.13 -0.55 8.43 8.21 1pj4A1 GLY 318 HA2 0.03 -0.03 0.43 -0.51 4.01 3.94 1pj4A1 GLY 318 HA3 -0.02 0.26 0.42 -0.51 4.01 4.16 1pj4A1 ILE 319 H -0.02 0.67 -0.05 -0.55 8.25 8.30 1pj4A1 ILE 319 HA 0.09 0.01 0.42 -0.75 4.18 3.95 1pj4A1 ILE 319 HB 0.18 0.07 0.07 -0.04 1.89 2.17 1pj4A1 ILE 319 HG12 0.16 -0.01 -0.04 -0.04 1.49 1.55 1pj4A1 ILE 319 HG13 0.10 0.13 0.00 -0.04 1.21 1.40 1pj4A1 ILE 319 HG23 0.31 0.00 -0.20 -0.04 0.93 1.00 1pj4A1 ILE 319 HD13 0.28 -0.04 -0.20 -0.04 0.88 0.88 1pj4A1 ALA 320 H -0.28 0.61 -0.14 -0.55 8.40 8.04 1pj4A1 ALA 320 HA 0.01 0.04 0.31 -0.75 4.34 3.94 1pj4A1 ALA 320 HB3 -0.96 0.02 0.04 -0.04 1.41 0.47 1pj4A1 ASN 321 H -0.00 0.48 -0.21 -0.55 8.53 8.25 1pj4A1 ASN 321 HA 0.24 0.03 0.40 -0.75 4.76 4.67 1pj4A1 ASN 321 HB2 0.10 0.12 0.15 -0.04 2.88 3.21 1pj4A1 ASN 321 HB3 0.12 -0.07 -0.03 -0.04 2.79 2.77 1pj4A1 ASN 321 HD21 0.29 -0.08 0.00 -0.04 7.03 7.20 1pj4A1 ASN 321 HD22 0.17 0.35 0.03 -0.04 7.74 8.24 1pj4A1 LEU 322 H 0.07 0.36 -0.35 -0.55 8.37 7.91 1pj4A1 LEU 322 HA 0.08 0.01 0.42 -0.75 4.35 4.11 1pj4A1 LEU 322 HB2 0.07 0.12 0.11 -0.04 1.64 1.91 1pj4A1 LEU 322 HB3 0.08 0.03 -0.11 -0.04 1.64 1.60 1pj4A1 LEU 322 HG 0.09 -0.10 -0.26 -0.04 1.64 1.34 1pj4A1 LEU 322 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.90 1pj4A1 LEU 322 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 1pj4A1 ILE 323 H 0.09 0.49 -0.11 -0.55 8.25 8.18 1pj4A1 ILE 323 HA 0.05 -0.01 0.40 -0.75 4.18 3.87 1pj4A1 ILE 323 HB 0.11 0.09 0.05 -0.04 1.89 2.10 1pj4A1 ILE 323 HG12 0.05 -0.06 -0.07 -0.04 1.49 1.37 1pj4A1 ILE 323 HG13 0.12 0.22 -0.08 -0.04 1.21 1.43 1pj4A1 ILE 323 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1pj4A1 ILE 323 HD13 0.09 -0.03 -0.16 -0.04 0.88 0.74 1pj4A1 VAL 324 H 0.13 0.42 -0.28 -0.55 8.24 7.96 1pj4A1 VAL 324 HA 0.10 0.02 0.14 -0.75 4.13 3.63 1pj4A1 VAL 324 HB 0.16 0.12 0.11 -0.04 2.12 2.47 1pj4A1 VAL 324 HG13 0.07 -0.04 0.06 -0.04 0.97 1.02 1pj4A1 VAL 324 HG23 0.26 0.00 -0.12 -0.04 0.95 1.05 1pj4A1 SER 326 HA 0.03 -0.14 0.12 -0.75 4.49 3.75 1pj4A1 SER 326 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1pj4A1 SER 326 HB3 0.03 0.21 0.08 -0.04 3.93 4.20 1pj4A1 VAL 328 HA 0.03 0.34 0.20 -0.75 4.13 3.95 1pj4A1 VAL 328 HB 0.03 -0.12 -0.03 -0.04 2.12 1.96 1pj4A1 VAL 328 HG13 0.04 0.07 -0.08 -0.04 0.97 0.96 1pj4A1 VAL 328 HG23 0.04 0.03 -0.21 -0.04 0.95 0.76 1pj4A1 GLU 329 H 0.04 0.30 -0.81 -0.55 8.60 7.58 1pj4A1 GLU 329 HA 0.03 0.00 0.42 -0.75 4.29 4.00 1pj4A1 GLU 329 HB2 0.04 -0.09 0.13 -0.04 2.09 2.13 1pj4A1 GLU 329 HB3 0.04 -0.05 -0.00 -0.04 1.99 1.94 1pj4A1 GLU 329 HG2 0.03 0.15 -0.05 -0.04 2.34 2.43 1pj4A1 GLU 329 HG3 0.03 0.03 -0.22 -0.04 2.34 2.14 1pj4A1 ASN 330 H 0.03 0.16 -0.59 -0.55 8.53 7.59 1pj4A1 ASN 330 HA 0.03 0.13 0.84 -0.75 4.76 5.00 1pj4A1 ASN 330 HB2 0.03 0.12 -0.03 -0.04 2.88 2.96 1pj4A1 ASN 330 HB3 0.03 -0.12 0.17 -0.04 2.79 2.83 1pj4A1 ASN 330 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1pj4A1 ASN 330 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.65 1pj4A1 GLY 331 H 0.03 0.44 -0.12 -0.55 8.43 8.23 1pj4A1 GLY 331 HA2 0.02 -0.06 0.32 -0.51 4.01 3.79 1pj4A1 GLY 331 HA3 0.03 0.13 0.95 -0.51 4.01 4.60 1pj4A1 LEU 332 H 0.04 0.17 -0.10 -0.55 8.37 7.92 1pj4A1 LEU 332 HA 0.03 -0.09 0.32 -0.75 4.35 3.86 1pj4A1 LEU 332 HB2 0.05 0.12 -0.06 -0.04 1.64 1.70 1pj4A1 LEU 332 HB3 0.04 0.02 -0.04 -0.04 1.64 1.62 1pj4A1 LEU 332 HG 0.05 -0.07 -0.03 -0.04 1.64 1.55 1pj4A1 LEU 332 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1pj4A1 LEU 332 HD23 0.08 0.05 -0.12 -0.04 0.89 0.85 1pj4A1 SER 333 H 0.02 -0.01 0.20 -0.55 8.46 8.12 1pj4A1 SER 333 HA 0.01 0.26 0.78 -0.75 4.49 4.79 1pj4A1 SER 333 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 1pj4A1 SER 333 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 1pj4A1 GLU 334 H 0.00 0.16 0.19 -0.55 8.60 8.41 1pj4A1 GLU 334 HA 0.02 0.23 0.42 -0.75 4.29 4.20 1pj4A1 GLU 334 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 1pj4A1 GLU 334 HB3 -0.02 -0.10 0.15 -0.04 1.99 1.99 1pj4A1 GLU 334 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1pj4A1 GLU 334 HG3 -0.01 0.08 0.07 -0.04 2.34 2.44 1pj4A1 GLN 335 H -0.02 0.02 -0.15 -0.55 8.47 7.77 1pj4A1 GLN 335 HA -0.08 0.13 0.39 -0.75 4.36 4.05 1pj4A1 GLN 335 HB2 -0.04 -0.05 0.12 -0.04 2.15 2.14 1pj4A1 GLN 335 HB3 -0.03 0.00 0.02 -0.04 2.02 1.98 1pj4A1 GLN 335 HG2 -0.08 0.04 0.04 -0.04 2.40 2.36 1pj4A1 GLN 335 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.29 1pj4A1 GLN 335 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.84 1pj4A1 GLN 335 HE22 -0.03 -0.05 -0.07 -0.04 7.69 7.50 1pj4A1 GLU 336 H -0.00 0.02 -0.14 -0.55 8.60 7.93 1pj4A1 GLU 336 HA 0.01 0.12 0.52 -0.75 4.29 4.19 1pj4A1 GLU 336 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 1pj4A1 GLU 336 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 1pj4A1 GLU 336 HG2 0.01 -0.13 0.17 -0.04 2.34 2.35 1pj4A1 GLU 336 HG3 0.03 0.21 0.05 -0.04 2.34 2.58 1pj4A1 ALA 337 H 0.03 0.42 -0.26 -0.55 8.40 8.04 1pj4A1 ALA 337 HA 0.08 0.09 0.46 -0.75 4.34 4.23 1pj4A1 ALA 337 HB3 0.06 0.02 0.01 -0.04 1.41 1.47 1pj4A1 GLN 338 H 0.01 0.44 -0.08 -0.55 8.47 8.29 1pj4A1 GLN 338 HA 0.20 0.02 0.38 -0.75 4.36 4.20 1pj4A1 GLN 338 HB2 -0.16 0.04 0.14 -0.04 2.15 2.13 1pj4A1 GLN 338 HB3 -0.35 0.19 0.11 -0.04 2.02 1.92 1pj4A1 GLN 338 HG2 -0.10 -0.07 0.02 -0.04 2.40 2.21 1pj4A1 GLN 338 HG3 -0.04 0.37 0.19 -0.04 2.39 2.87 1pj4A1 GLN 338 HE21 -0.21 -0.10 -0.02 -0.04 6.97 6.60 1pj4A1 GLN 338 HE22 -0.21 0.01 -0.02 -0.04 7.69 7.43 1pj4A1 LYS 339 H 0.02 0.16 -0.55 -0.55 8.42 7.49 1pj4A1 LYS 339 HA -0.07 0.10 0.51 -0.75 4.32 4.11 1pj4A1 LYS 339 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1pj4A1 LYS 339 HB3 0.11 -0.01 0.02 -0.04 1.79 1.87 1pj4A1 LYS 339 HG2 -0.04 -0.10 0.03 -0.04 1.46 1.30 1pj4A1 LYS 339 HG3 -0.13 -0.04 0.06 -0.04 1.46 1.31 1pj4A1 LYS 339 HD2 -0.32 0.07 -0.15 -0.04 1.69 1.25 1pj4A1 LYS 339 HD3 -0.13 0.28 0.07 -0.04 1.68 1.86 1pj4A1 LYS 339 HE2 -0.22 -0.03 -0.02 -0.04 2.99 2.68 1pj4A1 LYS 339 HE3 -0.14 -0.10 -0.01 -0.04 2.99 2.70 1pj4A1 LYS 340 H 0.17 0.40 -0.39 -0.55 8.42 8.04 1pj4A1 LYS 340 HA 0.29 0.11 0.65 -0.75 4.32 4.61 1pj4A1 LYS 340 HB2 0.18 -0.04 0.01 -0.04 1.87 1.98 1pj4A1 LYS 340 HB3 0.19 0.30 0.19 -0.04 1.79 2.42 1pj4A1 LYS 340 HG2 0.14 -0.06 0.05 -0.04 1.46 1.55 1pj4A1 LYS 340 HG3 0.13 0.11 0.22 -0.04 1.46 1.88 1pj4A1 LYS 340 HD2 0.10 -0.14 0.00 -0.04 1.69 1.61 1pj4A1 LYS 340 HD3 0.13 -0.05 0.04 -0.04 1.68 1.76 1pj4A1 LYS 340 HE2 0.15 0.37 0.20 -0.04 2.99 3.67 1pj4A1 LYS 340 HE3 0.16 0.20 0.10 -0.04 2.99 3.41 1pj4A1 ILE 341 H 0.28 0.34 -0.50 -0.55 8.25 7.82 1pj4A1 ILE 341 HA 0.33 0.20 1.09 -0.75 4.18 5.05 1pj4A1 ILE 341 HB 0.49 0.12 0.15 -0.04 1.89 2.61 1pj4A1 ILE 341 HG12 0.24 -0.05 -0.12 -0.04 1.49 1.51 1pj4A1 ILE 341 HG13 0.24 0.05 -0.29 -0.04 1.21 1.16 1pj4A1 ILE 341 HG23 0.18 -0.05 -0.14 -0.04 0.93 0.88 1pj4A1 ILE 341 HD13 0.25 -0.04 -0.09 -0.04 0.88 0.95 1pj4A1 TRP 342 H 0.47 0.81 0.35 -0.55 7.97 9.05 1pj4A1 TRP 342 HA 0.07 0.36 0.91 -0.75 4.62 5.20 1pj4A1 TRP 342 HB2 0.03 -0.01 0.13 -0.04 3.23 3.34 1pj4A1 TRP 342 HB3 0.02 -0.08 0.14 -0.04 3.23 3.27 1pj4A1 TRP 342 HD1 -0.02 0.04 -0.38 -0.04 7.22 6.82 1pj4A1 TRP 342 HE1 -0.05 0.10 -0.05 -0.04 10.20 10.16 1pj4A1 TRP 342 HE3 -0.06 -0.07 0.03 -0.04 7.59 7.46 1pj4A1 TRP 342 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.39 1pj4A1 TRP 342 HZ3 -0.00 -0.06 -0.08 -0.04 7.13 6.95 1pj4A1 TRP 342 HH2 0.02 0.05 -0.03 -0.04 7.19 7.19 1pj4A1 PHE 344 HA 0.20 -0.07 0.13 -0.75 4.62 4.13 1pj4A1 PHE 344 HB2 0.30 0.02 -0.01 -0.04 3.15 3.43 1pj4A1 PHE 344 HB3 0.48 0.01 0.19 -0.04 3.06 3.70 1pj4A1 PHE 344 HD2 0.18 -0.03 -0.18 -0.04 7.28 7.21 1pj4A1 PHE 344 HE2 0.12 0.04 -0.22 -0.04 7.38 7.28 1pj4A1 PHE 344 HZ 0.12 0.17 -0.38 -0.04 7.32 7.18 1pj4A1 ASP 345 H -0.11 0.43 0.09 -0.55 8.40 8.27 1pj4A1 ASP 345 HA 0.08 0.15 0.96 -0.75 4.63 5.06 1pj4A1 ASP 345 HB2 -0.02 -0.16 0.22 -0.04 2.71 2.71 1pj4A1 ASP 345 HB3 0.05 0.07 -0.02 -0.04 2.70 2.75 1pj4A1 LYS 346 H -0.16 0.10 0.16 -0.55 8.42 7.97 1pj4A1 LYS 346 HA -0.10 0.16 0.41 -0.75 4.32 4.03 1pj4A1 LYS 346 HB2 -0.27 0.06 0.15 -0.04 1.87 1.77 1pj4A1 LYS 346 HB3 -0.18 -0.00 0.14 -0.04 1.79 1.71 1pj4A1 LYS 346 HG2 -0.48 -0.09 0.09 -0.04 1.46 0.94 1pj4A1 LYS 346 HG3 -1.42 0.06 -0.15 -0.04 1.46 -0.09 1pj4A1 LYS 346 HD2 -0.28 0.04 0.02 -0.04 1.69 1.43 1pj4A1 LYS 346 HD3 -0.18 0.00 0.05 -0.04 1.68 1.51 1pj4A1 LYS 346 HE2 -0.15 -0.04 0.01 -0.04 2.99 2.77 1pj4A1 LYS 346 HE3 -0.19 0.03 -0.01 -0.04 2.99 2.78 1pj4A1 TYR 347 H -0.18 -0.01 -0.37 -0.55 8.29 7.18 1pj4A1 TYR 347 HA -0.05 0.20 0.85 -0.75 4.56 4.81 1pj4A1 TYR 347 HB2 -0.06 0.05 -0.04 -0.04 3.06 2.98 1pj4A1 TYR 347 HB3 -0.04 0.00 0.10 -0.04 2.98 3.00 1pj4A1 TYR 347 HD2 -0.02 0.07 -0.02 -0.04 7.15 7.14 1pj4A1 TYR 347 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1pj4A1 GLY 348 H -0.37 0.21 -0.25 -0.55 8.43 7.47 1pj4A1 GLY 348 HA2 -1.34 0.07 0.20 -0.51 4.01 2.43 1pj4A1 GLY 348 HA3 -0.27 0.27 0.91 -0.51 4.01 4.41 1pj4A1 LEU 349 H -0.12 0.22 0.10 -0.55 8.37 8.02 1pj4A1 LEU 349 HA 0.17 0.04 0.44 -0.75 4.35 4.25 1pj4A1 LEU 349 HB2 0.31 -0.01 0.14 -0.04 1.64 2.04 1pj4A1 LEU 349 HB3 0.18 -0.01 0.05 -0.04 1.64 1.81 1pj4A1 LEU 349 HG 0.41 0.11 -0.15 -0.04 1.64 1.97 1pj4A1 LEU 349 HD13 0.41 -0.00 0.06 -0.04 0.93 1.35 1pj4A1 LEU 349 HD23 0.21 -0.00 0.00 -0.04 0.89 1.06 1pj4A1 LEU 350 H 0.19 0.18 0.24 -0.55 8.37 8.43 1pj4A1 LEU 350 HA 0.07 0.05 0.56 -0.75 4.35 4.28 1pj4A1 LEU 350 HB2 0.15 0.09 0.28 -0.04 1.64 2.12 1pj4A1 LEU 350 HB3 0.09 0.02 0.03 -0.04 1.64 1.74 1pj4A1 LEU 350 HG 0.12 0.06 0.02 -0.04 1.64 1.79 1pj4A1 LEU 350 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 1pj4A1 LEU 350 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 1pj4A1 VAL 351 H 0.07 0.22 0.22 -0.55 8.24 8.20 1pj4A1 VAL 351 HA 0.09 0.37 0.87 -0.75 4.13 4.70 1pj4A1 VAL 351 HB 0.11 -0.04 0.01 -0.04 2.12 2.16 1pj4A1 VAL 351 HG13 0.21 0.01 -0.31 -0.04 0.97 0.84 1pj4A1 VAL 351 HG23 0.07 0.00 -0.14 -0.04 0.95 0.84 1pj4A1 LYS 352 H 0.04 0.66 0.15 -0.55 8.42 8.71 1pj4A1 LYS 352 HA 0.00 -0.00 0.41 -0.75 4.32 3.97 1pj4A1 LYS 352 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 1pj4A1 LYS 352 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 1pj4A1 LYS 352 HG2 -0.03 0.05 -0.10 -0.04 1.46 1.34 1pj4A1 LYS 352 HG3 -0.02 0.10 -0.42 -0.04 1.46 1.07 1pj4A1 LYS 352 HD2 -0.03 -0.08 -0.06 -0.04 1.69 1.48 1pj4A1 LYS 352 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 1pj4A1 LYS 352 HE2 -0.08 -0.10 -0.01 -0.04 2.99 2.76 1pj4A1 LYS 352 HE3 -0.10 0.22 0.04 -0.04 2.99 3.10 1pj4A1 GLY 353 H -0.00 0.12 0.19 -0.55 8.43 8.19 1pj4A1 GLY 353 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1pj4A1 GLY 353 HA3 0.01 0.08 0.52 -0.51 4.01 4.10 1pj4A1 ARG 354 H 0.01 0.31 -0.11 -0.55 8.46 8.13 1pj4A1 ARG 354 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1pj4A1 ARG 354 HB2 0.01 -0.10 0.12 -0.04 1.90 1.89 1pj4A1 ARG 354 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1pj4A1 ARG 354 HG2 0.01 0.04 0.04 -0.04 1.67 1.73 1pj4A1 ARG 354 HG3 -0.02 0.03 -0.28 -0.04 1.67 1.36 1pj4A1 ARG 354 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.07 1pj4A1 ARG 354 HD3 0.04 -0.05 0.09 -0.04 3.22 3.26 1pj4A1 LYS 355 H -0.02 0.10 0.16 -0.55 8.42 8.10 1pj4A1 LYS 355 HA -0.04 0.12 0.41 -0.75 4.32 4.06 1pj4A1 LYS 355 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1pj4A1 LYS 355 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.75 1pj4A1 LYS 355 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1pj4A1 LYS 355 HG3 -0.08 -0.04 -0.07 -0.04 1.46 1.23 1pj4A1 LYS 355 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 1pj4A1 LYS 355 HD3 -0.04 0.08 0.08 -0.04 1.68 1.76 1pj4A1 LYS 355 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1pj4A1 LYS 355 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1pj4A1 ALA 356 H -0.08 0.04 -0.14 -0.55 8.40 7.67 1pj4A1 ALA 356 HA -0.26 -0.01 0.51 -0.75 4.34 3.83 1pj4A1 ALA 356 HB3 -0.25 -0.00 0.03 -0.04 1.41 1.15 1pj4A1 LYS 357 H -0.13 0.00 0.13 -0.55 8.42 7.87 1pj4A1 LYS 357 HA -0.04 0.12 0.22 -0.75 4.32 3.87 1pj4A1 LYS 357 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1pj4A1 LYS 357 HB3 -0.01 -0.07 -0.09 -0.04 1.79 1.58 1pj4A1 LYS 357 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1pj4A1 LYS 357 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 1pj4A1 LYS 357 HD2 -0.06 0.09 0.07 -0.04 1.69 1.74 1pj4A1 LYS 357 HD3 -0.06 -0.04 0.05 -0.04 1.68 1.59 1pj4A1 LYS 357 HE2 -0.04 0.05 0.00 -0.04 2.99 2.97 1pj4A1 LYS 357 HE3 -0.04 0.02 0.02 -0.04 2.99 2.94 1pj4A1 ILE 358 H -0.01 0.19 -0.01 -0.55 8.25 7.86 1pj4A1 ILE 358 HA 0.02 0.08 0.59 -0.75 4.18 4.12 1pj4A1 ILE 358 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 1pj4A1 ILE 358 HG12 0.00 0.25 -0.56 -0.04 1.49 1.15 1pj4A1 ILE 358 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.06 1pj4A1 ILE 358 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 1pj4A1 ILE 358 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1pj4A1 ASP 359 H 0.01 0.10 0.04 -0.55 8.40 8.01 1pj4A1 ASP 359 HA -0.00 0.21 0.63 -0.75 4.63 4.72 1pj4A1 ASP 359 HB2 0.05 -0.04 0.18 -0.04 2.71 2.86 1pj4A1 ASP 359 HB3 0.03 0.04 0.08 -0.04 2.70 2.80 1pj4A1 SER 360 H -0.03 0.14 0.16 -0.55 8.46 8.18 1pj4A1 SER 360 HA -0.10 0.15 0.37 -0.75 4.49 4.15 1pj4A1 SER 360 HB2 -0.26 0.10 0.04 -0.04 3.95 3.80 1pj4A1 SER 360 HB3 -0.14 0.02 0.15 -0.04 3.93 3.92 1pj4A1 TYR 361 H 0.08 -0.02 -0.17 -0.55 8.29 7.63 1pj4A1 TYR 361 HA -0.06 0.17 0.42 -0.75 4.56 4.34 1pj4A1 TYR 361 HB2 -0.34 -0.06 -0.03 -0.04 3.06 2.59 1pj4A1 TYR 361 HB3 -0.18 0.09 -0.01 -0.04 2.98 2.84 1pj4A1 TYR 361 HD2 -0.15 -0.01 -0.00 -0.04 7.15 6.95 1pj4A1 TYR 361 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 1pj4A1 GLN 362 H 0.05 0.05 -0.36 -0.55 8.47 7.67 1pj4A1 GLN 362 HA 0.21 0.18 0.55 -0.75 4.36 4.54 1pj4A1 GLN 362 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 1pj4A1 GLN 362 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 1pj4A1 GLN 362 HG2 0.02 0.12 -0.04 -0.04 2.40 2.47 1pj4A1 GLN 362 HG3 0.00 -0.19 -0.06 -0.04 2.39 2.10 1pj4A1 GLN 362 HE21 0.04 -0.10 0.00 -0.04 6.97 6.86 1pj4A1 GLN 362 HE22 0.02 0.32 0.11 -0.04 7.69 8.10 1pj4A1 GLU 363 H -0.02 0.25 -0.27 -0.55 8.60 8.02 1pj4A1 GLU 363 HA -0.04 0.01 0.29 -0.75 4.29 3.78 1pj4A1 GLU 363 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.99 1pj4A1 GLU 363 HB3 -0.11 0.12 0.08 -0.04 1.99 2.04 1pj4A1 GLU 363 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 1pj4A1 GLU 363 HG3 -0.08 -0.07 -0.03 -0.04 2.34 2.12 1pj4A1 PRO 364 HA -0.34 0.04 0.37 -0.51 4.44 4.01 1pj4A1 PRO 364 HB2 -1.11 0.07 -0.06 -0.04 2.28 1.14 1pj4A1 PRO 364 HB3 -0.52 -0.01 0.06 -0.04 2.02 1.51 1pj4A1 PRO 364 HG2 -0.21 0.01 0.02 -0.04 2.03 1.80 1pj4A1 PRO 364 HG3 -0.22 -0.03 0.01 -0.04 2.03 1.75 1pj4A1 PRO 364 HD2 -0.11 0.25 -0.33 -0.04 3.68 3.45 1pj4A1 PRO 364 HD3 -0.13 0.12 0.05 -0.04 3.65 3.65 1pj4A1 PHE 365 H -0.08 0.36 -0.57 -0.55 8.34 7.50 1pj4A1 PHE 365 HA -0.04 0.36 0.92 -0.75 4.62 5.11 1pj4A1 PHE 365 HB2 0.01 -0.07 0.02 -0.04 3.15 3.06 1pj4A1 PHE 365 HB3 0.06 0.06 0.11 -0.04 3.06 3.26 1pj4A1 PHE 365 HD2 0.02 0.13 0.01 -0.04 7.28 7.40 1pj4A1 PHE 365 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 1pj4A1 PHE 365 HZ 0.02 -0.03 -0.23 -0.04 7.32 7.04 1pj4A1 THR 366 H -0.06 0.47 -0.16 -0.55 8.28 7.97 1pj4A1 THR 366 HA 0.08 0.20 0.73 -0.75 4.39 4.65 1pj4A1 THR 366 HB -0.03 0.05 0.15 -0.04 4.32 4.44 1pj4A1 THR 366 HG23 0.02 -0.05 -0.51 -0.04 1.22 0.64 1pj4A1 HIS 367 H 0.02 0.30 0.14 -0.55 8.41 8.33 1pj4A1 HIS 367 HA -0.22 0.14 0.63 -0.75 4.63 4.43 1pj4A1 HIS 367 HB2 -0.97 0.02 0.00 -0.04 3.26 2.27 1pj4A1 HIS 367 HB3 -0.39 -0.10 0.15 -0.04 3.20 2.81 1pj4A1 HIS 367 HD2 -0.41 -0.06 0.05 -0.04 6.97 6.50 1pj4A1 HIS 367 HE1 -0.32 0.43 0.22 -0.04 7.75 8.03 1pj4A1 SER 368 H 0.04 0.15 0.14 -0.55 8.46 8.24 1pj4A1 SER 368 HA 0.05 -0.02 0.60 -0.75 4.49 4.37 1pj4A1 SER 368 HB2 0.08 0.01 0.12 -0.04 3.95 4.12 1pj4A1 SER 368 HB3 0.07 0.08 -0.00 -0.04 3.93 4.03 1pj4A1 ALA 369 H 0.09 0.08 0.15 -0.55 8.40 8.17 1pj4A1 ALA 369 HA 0.20 0.05 0.29 -0.75 4.34 4.13 1pj4A1 ALA 369 HB3 0.08 -0.00 0.04 -0.04 1.41 1.48 1pj4A1 PRO 370 HA 0.14 0.11 0.40 -0.51 4.44 4.58 1pj4A1 PRO 370 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 1pj4A1 PRO 370 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1pj4A1 PRO 370 HG2 -0.07 0.01 0.03 -0.04 2.03 1.96 1pj4A1 PRO 370 HG3 0.33 0.13 0.03 -0.04 2.03 2.48 1pj4A1 PRO 370 HD2 0.14 0.04 0.01 -0.04 3.68 3.84 1pj4A1 PRO 370 HD3 0.35 0.09 0.09 -0.04 3.65 4.14 1pj4A1 GLU 371 H 0.02 0.15 0.10 -0.55 8.60 8.32 1pj4A1 GLU 371 HA 0.03 0.03 0.34 -0.75 4.29 3.93 1pj4A1 GLU 371 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1pj4A1 GLU 371 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 1pj4A1 GLU 371 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1pj4A1 GLU 371 HG3 0.01 -0.01 0.08 -0.04 2.34 2.39 1pj4A1 SER 372 H -0.01 0.17 -0.18 -0.55 8.46 7.90 1pj4A1 SER 372 HA 0.02 0.15 0.79 -0.75 4.49 4.69 1pj4A1 SER 372 HB2 0.00 -0.00 -0.10 -0.04 3.95 3.81 1pj4A1 SER 372 HB3 -0.00 0.02 -0.12 -0.04 3.93 3.78 1pj4A1 ILE 373 H 0.03 0.12 0.04 -0.55 8.25 7.89 1pj4A1 ILE 373 HA 0.06 0.18 0.60 -0.75 4.18 4.27 1pj4A1 ILE 373 HB 0.05 -0.07 0.12 -0.04 1.89 1.95 1pj4A1 ILE 373 HG12 0.08 0.05 -0.05 -0.04 1.49 1.53 1pj4A1 ILE 373 HG13 0.06 0.03 -0.10 -0.04 1.21 1.16 1pj4A1 ILE 373 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 1pj4A1 ILE 373 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 1pj4A1 PRO 374 HA 0.04 -0.04 0.43 -0.51 4.44 4.36 1pj4A1 PRO 374 HB2 0.09 0.03 -0.09 -0.04 2.28 2.26 1pj4A1 PRO 374 HB3 -0.02 0.10 -0.29 -0.04 2.02 1.76 1pj4A1 PRO 374 HG2 0.26 -0.07 0.11 -0.04 2.03 2.29 1pj4A1 PRO 374 HG3 0.08 0.09 0.07 -0.04 2.03 2.22 1pj4A1 PRO 374 HD2 0.10 0.07 0.25 -0.04 3.68 4.06 1pj4A1 PRO 374 HD3 0.01 0.35 0.23 -0.04 3.65 4.19 1pj4A1 ASP 375 H 0.08 0.01 0.20 -0.55 8.40 8.13 1pj4A1 ASP 375 HA 0.14 0.22 0.74 -0.75 4.63 4.98 1pj4A1 ASP 375 HB2 0.07 0.08 0.09 -0.04 2.71 2.90 1pj4A1 ASP 375 HB3 0.07 -0.10 0.14 -0.04 2.70 2.77 1pj4A1 THR 376 H 0.08 -0.05 0.14 -0.55 8.28 7.90 1pj4A1 THR 376 HA 0.24 0.33 0.85 -0.75 4.39 5.06 1pj4A1 THR 376 HB 0.06 -0.03 0.20 -0.04 4.32 4.50 1pj4A1 THR 376 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 1pj4A1 PHE 377 H 0.03 0.22 0.16 -0.55 8.34 8.20 1pj4A1 PHE 377 HA -1.07 0.19 0.45 -0.75 4.62 3.44 1pj4A1 PHE 377 HB2 -0.34 0.04 0.10 -0.04 3.15 2.90 1pj4A1 PHE 377 HB3 -0.13 0.02 0.09 -0.04 3.06 3.00 1pj4A1 PHE 377 HD2 -0.39 -0.01 -0.09 -0.04 7.28 6.76 1pj4A1 PHE 377 HE2 -0.09 0.16 -0.20 -0.04 7.38 7.20 1pj4A1 PHE 377 HZ 0.03 0.13 -0.19 -0.04 7.32 7.24 1pj4A1 GLU 378 H -0.03 0.04 -0.07 -0.55 8.60 7.99 1pj4A1 GLU 378 HA -0.15 0.19 0.40 -0.75 4.29 3.98 1pj4A1 GLU 378 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1pj4A1 GLU 378 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.87 1pj4A1 GLU 378 HG2 -0.07 0.04 -0.20 -0.04 2.34 2.07 1pj4A1 GLU 378 HG3 -0.06 0.11 -0.15 -0.04 2.34 2.21 1pj4A1 ASP 379 H -0.11 -0.03 -0.37 -0.55 8.40 7.35 1pj4A1 ASP 379 HA -0.09 0.13 0.39 -0.75 4.63 4.31 1pj4A1 ASP 379 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1pj4A1 ASP 379 HB3 -0.03 0.11 0.01 -0.04 2.70 2.75 1pj4A1 ALA 380 H -0.31 0.27 -0.27 -0.55 8.40 7.55 1pj4A1 ALA 380 HA -0.20 0.05 0.44 -0.75 4.34 3.87 1pj4A1 ALA 380 HB3 -0.44 0.05 0.08 -0.04 1.41 1.06 1pj4A1 VAL 381 H -0.48 0.32 -0.26 -0.55 8.24 7.27 1pj4A1 VAL 381 HA -0.36 0.10 0.45 -0.75 4.13 3.57 1pj4A1 VAL 381 HB -0.28 0.01 0.17 -0.04 2.12 1.98 1pj4A1 VAL 381 HG13 -0.19 0.05 -0.11 -0.04 0.97 0.68 1pj4A1 VAL 381 HG23 -0.58 0.04 -0.01 -0.04 0.95 0.36 1pj4A1 ASN 382 H -0.19 0.37 -0.10 -0.55 8.53 8.05 1pj4A1 ASN 382 HA -0.13 0.15 0.50 -0.75 4.76 4.53 1pj4A1 ASN 382 HB2 -0.11 -0.03 0.13 -0.04 2.88 2.83 1pj4A1 ASN 382 HB3 -0.09 -0.03 0.04 -0.04 2.79 2.67 1pj4A1 ASN 382 HD21 -0.07 -0.05 -0.03 -0.04 7.03 6.84 1pj4A1 ASN 382 HD22 -0.08 -0.06 -0.06 -0.04 7.74 7.49 1pj4A1 ILE 383 H -0.19 0.25 -0.34 -0.55 8.25 7.42 1pj4A1 ILE 383 HA -0.12 0.09 0.70 -0.75 4.18 4.09 1pj4A1 ILE 383 HB -0.17 0.01 0.16 -0.04 1.89 1.85 1pj4A1 ILE 383 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 1pj4A1 ILE 383 HG13 -0.10 0.05 -0.03 -0.04 1.21 1.09 1pj4A1 ILE 383 HG23 -0.15 0.02 -0.09 -0.04 0.93 0.67 1pj4A1 ILE 383 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 1pj4A1 LEU 384 H -0.30 0.52 0.11 -0.55 8.37 8.15 1pj4A1 LEU 384 HA -0.43 0.05 0.54 -0.75 4.35 3.76 1pj4A1 LEU 384 HB2 -0.43 0.19 0.14 -0.04 1.64 1.50 1pj4A1 LEU 384 HB3 -0.61 0.00 -0.04 -0.04 1.64 0.96 1pj4A1 LEU 384 HG -1.68 0.02 0.02 -0.04 1.64 -0.05 1pj4A1 LEU 384 HD13 -0.46 -0.03 0.00 -0.04 0.93 0.41 1pj4A1 LEU 384 HD23 -0.59 -0.02 -0.00 -0.04 0.89 0.24 1pj4A1 LYS 385 H -0.22 0.20 -0.30 -0.55 8.42 7.56 1pj4A1 LYS 385 HA -0.15 0.15 0.33 -0.75 4.32 3.90 1pj4A1 LYS 385 HB2 -0.12 0.07 -0.31 -0.04 1.87 1.47 1pj4A1 LYS 385 HB3 -0.09 -0.03 0.15 -0.04 1.79 1.78 1pj4A1 LYS 385 HG2 -0.10 -0.03 0.01 -0.04 1.46 1.30 1pj4A1 LYS 385 HG3 -0.12 0.07 -0.27 -0.04 1.46 1.10 1pj4A1 LYS 385 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 1pj4A1 LYS 385 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1pj4A1 LYS 385 HE2 -0.06 -0.11 0.01 -0.04 2.99 2.80 1pj4A1 LYS 385 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90 1pj4A1 PRO 386 HA -0.07 0.08 0.42 -0.51 4.44 4.36 1pj4A1 PRO 386 HB2 -0.07 0.10 0.06 -0.04 2.28 2.32 1pj4A1 PRO 386 HB3 -0.10 -0.04 -0.15 -0.04 2.02 1.70 1pj4A1 PRO 386 HG2 -0.14 0.01 -0.09 -0.04 2.03 1.76 1pj4A1 PRO 386 HG3 -0.19 -0.08 -0.05 -0.04 2.03 1.68 1pj4A1 PRO 386 HD2 -0.21 0.18 0.22 -0.04 3.68 3.84 1pj4A1 PRO 386 HD3 -0.25 0.01 -0.09 -0.04 3.65 3.28 1pj4A1 SER 387 H -0.02 0.48 0.44 -0.55 8.46 8.81 1pj4A1 SER 387 HA -0.04 0.16 0.72 -0.75 4.49 4.58 1pj4A1 SER 387 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1pj4A1 SER 387 HB3 -0.02 0.12 0.13 -0.04 3.93 4.11 1pj4A1 THR 388 H -0.04 0.40 0.26 -0.55 8.28 8.35 1pj4A1 THR 388 HA -0.09 0.23 1.00 -0.75 4.39 4.78 1pj4A1 THR 388 HB -0.10 -0.04 0.03 -0.04 4.32 4.17 1pj4A1 THR 388 HG23 -0.30 -0.03 -0.26 -0.04 1.22 0.59 1pj4A1 ILE 389 H -0.10 0.80 0.33 -0.55 8.25 8.74 1pj4A1 ILE 389 HA -0.00 0.32 1.02 -0.75 4.18 4.76 1pj4A1 ILE 389 HB -0.13 0.10 -0.07 -0.04 1.89 1.75 1pj4A1 ILE 389 HG12 -0.02 -0.07 -0.09 -0.04 1.49 1.26 1pj4A1 ILE 389 HG13 0.31 -0.05 -0.01 -0.04 1.21 1.42 1pj4A1 ILE 389 HG23 -0.38 -0.04 -0.03 -0.04 0.93 0.43 1pj4A1 ILE 389 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.85 1pj4A1 ILE 390 H -0.00 0.60 0.29 -0.55 8.25 8.59 1pj4A1 ILE 390 HA 0.17 0.17 1.13 -0.75 4.18 4.88 1pj4A1 ILE 390 HB -0.64 0.01 0.06 -0.04 1.89 1.28 1pj4A1 ILE 390 HG12 -0.29 0.02 -0.16 -0.04 1.49 1.03 1pj4A1 ILE 390 HG13 -0.37 -0.02 -0.54 -0.04 1.21 0.24 1pj4A1 ILE 390 HG23 0.17 -0.04 -0.23 -0.04 0.93 0.79 1pj4A1 ILE 390 HD13 -0.50 0.01 -0.18 -0.04 0.88 0.16 1pj4A1 GLY 391 H 0.21 1.04 0.43 -0.55 8.43 9.56 1pj4A1 GLY 391 HA2 -0.16 0.13 0.91 -0.51 4.01 4.39 1pj4A1 GLY 391 HA3 -0.46 -0.05 0.53 -0.51 4.01 3.52 1pj4A1 VAL 392 H 0.01 0.72 0.28 -0.55 8.24 8.70 1pj4A1 VAL 392 HA 0.01 0.02 0.71 -0.75 4.13 4.11 1pj4A1 VAL 392 HB 0.07 -0.17 0.12 -0.04 2.12 2.10 1pj4A1 VAL 392 HG13 0.14 0.01 -0.32 -0.04 0.97 0.76 1pj4A1 VAL 392 HG23 0.21 0.04 -0.12 -0.04 0.95 1.03 1pj4A1 ALA 393 H -0.08 0.07 0.10 -0.55 8.40 7.94 1pj4A1 ALA 393 HA -0.01 0.15 0.94 -0.75 4.34 4.66 1pj4A1 ALA 393 HB3 -0.06 0.04 -0.01 -0.04 1.41 1.34 1pj4A1 GLY 394 H -0.05 -0.02 0.03 -0.55 8.43 7.85 1pj4A1 GLY 394 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 1pj4A1 GLY 394 HA3 -0.02 0.06 0.38 -0.51 4.01 3.91 1pj4A1 ALA 395 H -0.06 -0.03 -0.30 -0.55 8.40 7.46 1pj4A1 ALA 395 HA -0.03 0.28 0.96 -0.75 4.34 4.79 1pj4A1 ALA 395 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 1pj4A1 GLY 396 H -0.04 0.22 -0.04 -0.55 8.43 8.02 1pj4A1 GLY 396 HA2 -0.01 0.23 0.26 -0.51 4.01 3.97 1pj4A1 GLY 396 HA3 -0.02 0.13 0.63 -0.51 4.01 4.24 1pj4A1 ARG 397 H -0.00 0.13 0.05 -0.55 8.46 8.08 1pj4A1 ARG 397 HA -0.02 0.17 0.31 -0.75 4.34 4.05 1pj4A1 ARG 397 HB2 0.01 -0.05 0.16 -0.04 1.90 1.98 1pj4A1 ARG 397 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1pj4A1 ARG 397 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1pj4A1 ARG 397 HG3 0.02 -0.06 0.00 -0.04 1.67 1.60 1pj4A1 ARG 397 HD2 0.03 -0.14 -0.14 -0.04 3.22 2.93 1pj4A1 ARG 397 HD3 0.03 0.14 -0.53 -0.04 3.22 2.82 1pj4A1 LEU 398 H -0.11 0.47 0.35 -0.55 8.37 8.53 1pj4A1 LEU 398 HA 0.01 0.09 0.52 -0.75 4.35 4.22 1pj4A1 LEU 398 HB2 -0.21 -0.03 0.10 -0.04 1.64 1.46 1pj4A1 LEU 398 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.52 1pj4A1 LEU 398 HG -0.05 -0.05 -0.05 -0.04 1.64 1.45 1pj4A1 LEU 398 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 1pj4A1 LEU 398 HD23 -0.05 -0.00 -0.36 -0.04 0.89 0.44 1pj4A1 PHE 399 H 0.01 0.40 -0.08 -0.55 8.34 8.11 1pj4A1 PHE 399 HA 0.00 0.06 0.64 -0.75 4.62 4.56 1pj4A1 PHE 399 HB2 0.01 0.09 -0.14 -0.04 3.15 3.07 1pj4A1 PHE 399 HB3 0.01 0.04 -0.03 -0.04 3.06 3.04 1pj4A1 PHE 399 HD2 -0.05 0.01 -0.25 -0.04 7.28 6.96 1pj4A1 PHE 399 HE2 -0.40 0.08 -0.15 -0.04 7.38 6.87 1pj4A1 PHE 399 HZ -0.07 -0.02 -0.42 -0.04 7.32 6.77 1pj4A1 THR 400 H 0.14 0.30 -0.10 -0.55 8.28 8.07 1pj4A1 THR 400 HA 0.05 0.18 0.36 -0.75 4.39 4.23 1pj4A1 THR 400 HB 0.03 0.01 0.15 -0.04 4.32 4.48 1pj4A1 THR 400 HG23 0.06 0.08 0.06 -0.04 1.22 1.39 1pj4A1 PRO 401 HA -0.02 0.14 0.40 -0.51 4.44 4.45 1pj4A1 PRO 401 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1pj4A1 PRO 401 HB3 -0.02 0.09 0.09 -0.04 2.02 2.15 1pj4A1 PRO 401 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1pj4A1 PRO 401 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 1pj4A1 PRO 401 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1pj4A1 PRO 401 HD3 0.02 0.18 0.23 -0.04 3.65 4.04 1pj4A1 ASP 402 H 0.00 0.07 -0.23 -0.55 8.40 7.70 1pj4A1 ASP 402 HA -0.02 0.15 0.43 -0.75 4.63 4.44 1pj4A1 ASP 402 HB2 0.00 -0.09 0.03 -0.04 2.71 2.61 1pj4A1 ASP 402 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 1pj4A1 VAL 403 H 0.01 0.03 -0.30 -0.55 8.24 7.44 1pj4A1 VAL 403 HA -0.04 0.02 0.37 -0.75 4.13 3.72 1pj4A1 VAL 403 HB 0.06 0.14 0.03 -0.04 2.12 2.31 1pj4A1 VAL 403 HG13 -0.10 0.03 -0.26 -0.04 0.97 0.60 1pj4A1 VAL 403 HG23 0.16 -0.01 0.03 -0.04 0.95 1.09 1pj4A1 ILE 404 H -0.03 0.39 -0.28 -0.55 8.25 7.78 1pj4A1 ILE 404 HA -0.11 0.06 0.26 -0.75 4.18 3.63 1pj4A1 ILE 404 HB -0.05 0.03 0.01 -0.04 1.89 1.83 1pj4A1 ILE 404 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.20 1pj4A1 ILE 404 HG13 -0.01 0.12 -0.19 -0.04 1.21 1.09 1pj4A1 ILE 404 HG23 -0.09 0.02 -0.20 -0.04 0.93 0.61 1pj4A1 ILE 404 HD13 -0.03 -0.03 -0.23 -0.04 0.88 0.55 1pj4A1 ARG 405 H -0.05 0.42 -0.12 -0.55 8.46 8.16 1pj4A1 ARG 405 HA -0.05 0.19 0.41 -0.75 4.34 4.13 1pj4A1 ARG 405 HB2 -0.03 0.02 0.19 -0.04 1.90 2.03 1pj4A1 ARG 405 HB3 -0.04 -0.05 -0.06 -0.04 1.80 1.61 1pj4A1 ARG 405 HG2 -0.03 0.05 0.06 -0.04 1.67 1.71 1pj4A1 ARG 405 HG3 -0.04 0.04 0.09 -0.04 1.67 1.72 1pj4A1 ARG 405 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1pj4A1 ARG 405 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.12 1pj4A1 ALA 406 H -0.06 0.40 -0.40 -0.55 8.40 7.80 1pj4A1 ALA 406 HA -0.06 -0.04 0.23 -0.75 4.34 3.72 1pj4A1 ALA 406 HB3 -0.09 0.02 0.10 -0.04 1.41 1.39 1pj4A1 ALA 408 HA -0.04 0.03 0.33 -0.75 4.34 3.90 1pj4A1 ALA 408 HB3 -0.04 -0.03 0.12 -0.04 1.41 1.41 1pj4A1 SER 409 H -0.05 0.44 -1.16 -0.55 8.46 7.14 1pj4A1 SER 409 HA -0.03 0.04 0.61 -0.75 4.49 4.36 1pj4A1 SER 409 HB2 -0.04 -0.14 0.05 -0.04 3.95 3.78 1pj4A1 SER 409 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.84 1pj4A1 ILE 410 H -0.06 0.46 0.36 -0.55 8.25 8.46 1pj4A1 ILE 410 HA -0.05 0.02 0.58 -0.75 4.18 3.98 1pj4A1 ILE 410 HB -0.08 0.05 0.01 -0.04 1.89 1.84 1pj4A1 ILE 410 HG12 -0.07 -0.08 0.02 -0.04 1.49 1.32 1pj4A1 ILE 410 HG13 -0.07 0.08 0.08 -0.04 1.21 1.26 1pj4A1 ILE 410 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.65 1pj4A1 ILE 410 HD13 -0.11 -0.05 -0.02 -0.04 0.88 0.66 1pj4A1 ASN 411 H -0.05 0.18 -0.18 -0.55 8.53 7.94 1pj4A1 ASN 411 HA -0.03 0.14 0.88 -0.75 4.76 4.99 1pj4A1 ASN 411 HB2 -0.04 0.01 -0.13 -0.04 2.88 2.69 1pj4A1 ASN 411 HB3 -0.03 -0.07 -0.20 -0.04 2.79 2.45 1pj4A1 ASN 411 HD21 -0.07 0.60 0.04 -0.04 7.03 7.56 1pj4A1 ASN 411 HD22 -0.06 -0.08 -0.14 -0.04 7.74 7.41 1pj4A1 GLU 412 H -0.02 0.08 0.08 -0.55 8.60 8.19 1pj4A1 GLU 412 HA -0.01 0.13 0.49 -0.75 4.29 4.14 1pj4A1 GLU 412 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1pj4A1 GLU 412 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 1pj4A1 GLU 412 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.24 1pj4A1 GLU 412 HG3 0.01 0.09 -0.22 -0.04 2.34 2.18 1pj4A1 ARG 413 H -0.00 -0.01 -0.13 -0.55 8.46 7.77 1pj4A1 ARG 413 HA 0.02 0.52 0.86 -0.75 4.34 4.97 1pj4A1 ARG 413 HB2 0.02 -0.12 0.15 -0.04 1.90 1.91 1pj4A1 ARG 413 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 1pj4A1 ARG 413 HG2 0.02 -0.17 -0.18 -0.04 1.67 1.30 1pj4A1 ARG 413 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 1pj4A1 ARG 413 HD2 0.03 0.30 -0.05 -0.04 3.22 3.45 1pj4A1 ARG 413 HD3 0.03 -0.14 -0.05 -0.04 3.22 3.02 1pj4A1 PRO 414 HA -0.02 0.16 0.50 -0.51 4.44 4.57 1pj4A1 PRO 414 HB2 -0.04 -0.05 -0.16 -0.04 2.28 1.98 1pj4A1 PRO 414 HB3 -0.04 0.05 -0.05 -0.04 2.02 1.93 1pj4A1 PRO 414 HG2 -0.02 -0.18 -0.05 -0.04 2.03 1.74 1pj4A1 PRO 414 HG3 -0.04 0.16 -0.01 -0.04 2.03 2.10 1pj4A1 PRO 414 HD2 -0.01 0.22 -0.23 -0.04 3.68 3.62 1pj4A1 PRO 414 HD3 -0.02 0.36 -0.44 -0.04 3.65 3.51 1pj4A1 VAL 415 H -0.03 0.48 0.30 -0.55 8.24 8.45 1pj4A1 VAL 415 HA 0.08 0.18 0.97 -0.75 4.13 4.60 1pj4A1 VAL 415 HB -0.10 -0.07 0.29 -0.04 2.12 2.20 1pj4A1 VAL 415 HG13 -0.21 -0.02 -0.12 -0.04 0.97 0.58 1pj4A1 VAL 415 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 1pj4A1 ILE 416 H 0.20 0.61 0.22 -0.55 8.25 8.73 1pj4A1 ILE 416 HA 0.10 0.22 1.03 -0.75 4.18 4.78 1pj4A1 ILE 416 HB 0.23 -0.04 0.03 -0.04 1.89 2.06 1pj4A1 ILE 416 HG12 -0.09 0.06 -0.26 -0.04 1.49 1.17 1pj4A1 ILE 416 HG13 0.01 0.03 -0.54 -0.04 1.21 0.66 1pj4A1 ILE 416 HG23 0.15 -0.04 -0.20 -0.04 0.93 0.80 1pj4A1 ILE 416 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.64 1pj4A1 PHE 417 H 0.35 0.69 0.34 -0.55 8.34 9.16 1pj4A1 PHE 417 HA -0.11 0.27 1.04 -0.75 4.62 5.06 1pj4A1 PHE 417 HB2 0.03 0.05 0.24 -0.04 3.15 3.43 1pj4A1 PHE 417 HB3 0.02 -0.11 -0.01 -0.04 3.06 2.91 1pj4A1 PHE 417 HD2 0.02 -0.04 -0.48 -0.04 7.28 6.74 1pj4A1 PHE 417 HE2 0.04 0.12 -0.14 -0.04 7.38 7.36 1pj4A1 PHE 417 HZ -0.05 0.05 -0.35 -0.04 7.32 6.93 1pj4A1 ALA 418 H -0.14 0.75 0.31 -0.55 8.40 8.77 1pj4A1 ALA 418 HA -0.02 0.03 1.01 -0.75 4.34 4.61 1pj4A1 ALA 418 HB3 0.21 -0.03 0.18 -0.04 1.41 1.73 1pj4A1 LEU 419 H 0.03 0.52 0.16 -0.55 8.37 8.54 1pj4A1 LEU 419 HA -0.02 0.03 0.66 -0.75 4.35 4.27 1pj4A1 LEU 419 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 1pj4A1 LEU 419 HB3 0.05 0.00 0.11 -0.04 1.64 1.76 1pj4A1 LEU 419 HG 0.16 0.00 -0.14 -0.04 1.64 1.62 1pj4A1 LEU 419 HD13 0.22 0.01 -0.11 -0.04 0.93 1.02 1pj4A1 LEU 419 HD23 -0.07 0.04 -0.35 -0.04 0.89 0.47 1pj4A1 SER 420 H -0.03 0.03 -0.08 -0.55 8.46 7.82 1pj4A1 SER 420 HA -0.02 0.05 0.50 -0.75 4.49 4.27 1pj4A1 SER 420 HB2 -0.05 0.13 -0.05 -0.04 3.95 3.93 1pj4A1 SER 420 HB3 -0.04 0.09 -0.05 -0.04 3.93 3.89 1pj4A1 ASN 421 H -0.03 0.13 0.17 -0.55 8.53 8.25 1pj4A1 ASN 421 HA -0.06 0.20 0.73 -0.75 4.76 4.88 1pj4A1 ASN 421 HB2 -0.07 -0.07 0.05 -0.04 2.88 2.74 1pj4A1 ASN 421 HB3 -0.11 -0.04 0.05 -0.04 2.79 2.65 1pj4A1 ASN 421 HD21 -0.02 0.11 -0.01 -0.04 7.03 7.07 1pj4A1 ASN 421 HD22 -0.03 -0.11 0.01 -0.04 7.74 7.57 1pj4A1 PRO 422 HA -0.09 0.12 0.34 -0.51 4.44 4.30 1pj4A1 PRO 422 HB2 -0.07 -0.02 0.20 -0.04 2.28 2.35 1pj4A1 PRO 422 HB3 -0.08 0.09 0.19 -0.04 2.02 2.17 1pj4A1 PRO 422 HG2 -0.04 -0.09 -0.07 -0.04 2.03 1.79 1pj4A1 PRO 422 HG3 -0.05 0.15 0.03 -0.04 2.03 2.12 1pj4A1 PRO 422 HD2 -0.04 0.18 0.37 -0.04 3.68 4.15 1pj4A1 PRO 422 HD3 -0.06 0.08 0.09 -0.04 3.65 3.72 1pj4A1 THR 423 H -0.09 0.19 0.15 -0.55 8.28 7.97 1pj4A1 THR 423 HA -0.09 0.11 0.33 -0.75 4.39 3.99 1pj4A1 THR 423 HB -0.05 0.00 0.06 -0.04 4.32 4.30 1pj4A1 THR 423 HG23 -0.16 0.03 -0.02 -0.04 1.22 1.03 1pj4A1 ALA 424 H -0.02 0.07 -0.21 -0.55 8.40 7.69 1pj4A1 ALA 424 HA 0.03 0.11 0.37 -0.75 4.34 4.10 1pj4A1 ALA 424 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 1pj4A1 GLN 425 H -0.01 0.35 -0.50 -0.55 8.47 7.76 1pj4A1 GLN 425 HA -0.01 0.11 0.54 -0.75 4.36 4.24 1pj4A1 GLN 425 HB2 -0.03 0.06 -0.52 -0.04 2.15 1.62 1pj4A1 GLN 425 HB3 -0.03 -0.17 -0.16 -0.04 2.02 1.62 1pj4A1 GLN 425 HG2 -0.02 -0.11 -0.23 -0.04 2.40 1.99 1pj4A1 GLN 425 HG3 -0.03 0.06 -0.18 -0.04 2.39 2.20 1pj4A1 GLN 425 HE21 -0.01 0.03 -0.18 -0.04 6.97 6.77 1pj4A1 GLN 425 HE22 -0.01 -0.11 -0.24 -0.04 7.69 7.29 1pj4A1 ALA 426 H 0.02 0.39 -0.45 -0.55 8.40 7.81 1pj4A1 ALA 426 HA 0.01 -0.06 0.35 -0.75 4.34 3.88 1pj4A1 ALA 426 HB3 0.17 0.04 0.09 -0.04 1.41 1.66 1pj4A1 GLU 427 H -0.09 0.01 0.17 -0.55 8.60 8.15 1pj4A1 GLU 427 HA -0.17 0.23 0.46 -0.75 4.29 4.05 1pj4A1 GLU 427 HB2 -0.49 0.03 0.18 -0.04 2.09 1.76 1pj4A1 GLU 427 HB3 -1.10 -0.02 0.09 -0.04 1.99 0.91 1pj4A1 GLU 427 HG2 -0.98 0.03 0.14 -0.04 2.34 1.48 1pj4A1 GLU 427 HG3 -0.44 0.06 0.13 -0.04 2.34 2.05 1pj4A1 CYS 428 H 0.11 0.24 -0.19 -0.55 8.50 8.10 1pj4A1 CYS 428 HA 0.04 0.08 0.26 -0.75 4.58 4.20 1pj4A1 CYS 428 HB2 0.01 -0.08 0.11 -0.04 2.97 2.97 1pj4A1 CYS 428 HB3 0.17 0.31 0.02 -0.04 2.97 3.42 1pj4A1 THR 429 H -0.15 0.10 0.11 -0.55 8.28 7.80 1pj4A1 THR 429 HA -0.74 0.28 0.82 -0.75 4.39 3.99 1pj4A1 THR 429 HB -0.73 0.04 0.14 -0.04 4.32 3.73 1pj4A1 THR 429 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 1pj4A1 ALA 430 H -1.59 0.22 0.13 -0.55 8.40 6.61 1pj4A1 ALA 430 HA -1.60 0.13 0.38 -0.75 4.34 2.49 1pj4A1 ALA 430 HB3 -0.03 0.05 0.04 -0.04 1.41 1.44 1pj4A1 GLU 431 H -0.34 0.08 -0.08 -0.55 8.60 7.71 1pj4A1 GLU 431 HA -0.05 0.12 0.32 -0.75 4.29 3.92 1pj4A1 GLU 431 HB2 -0.13 -0.10 0.05 -0.04 2.09 1.87 1pj4A1 GLU 431 HB3 -0.06 0.06 -0.03 -0.04 1.99 1.91 1pj4A1 GLU 431 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 1pj4A1 GLU 431 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 1pj4A1 GLU 432 H -0.27 -0.01 -0.38 -0.55 8.60 7.40 1pj4A1 GLU 432 HA -0.12 0.06 0.41 -0.75 4.29 3.88 1pj4A1 GLU 432 HB2 -0.19 -0.01 0.11 -0.04 2.09 1.96 1pj4A1 GLU 432 HB3 -0.10 0.09 -0.03 -0.04 1.99 1.90 1pj4A1 GLU 432 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1pj4A1 GLU 432 HG3 -0.11 -0.08 0.01 -0.04 2.34 2.13 1pj4A1 ALA 433 H -0.50 0.44 -0.14 -0.55 8.40 7.65 1pj4A1 ALA 433 HA -0.24 0.06 0.28 -0.75 4.34 3.69 1pj4A1 ALA 433 HB3 -0.75 0.01 -0.02 -0.04 1.41 0.61 1pj4A1 TYR 434 H -0.45 0.61 -0.11 -0.55 8.29 7.79 1pj4A1 TYR 434 HA -0.31 0.07 0.40 -0.75 4.56 3.96 1pj4A1 TYR 434 HB2 -0.22 0.03 0.04 -0.04 3.06 2.88 1pj4A1 TYR 434 HB3 -0.38 -0.03 -0.06 -0.04 2.98 2.47 1pj4A1 TYR 434 HD2 -0.33 -0.05 -0.10 -0.04 7.15 6.62 1pj4A1 TYR 434 HE2 0.06 0.11 -0.09 -0.04 6.85 6.89 1pj4A1 THR 435 H -0.07 0.50 -0.14 -0.55 8.28 8.02 1pj4A1 THR 435 HA -0.03 0.01 0.50 -0.75 4.39 4.12 1pj4A1 THR 435 HB -0.05 0.04 0.17 -0.04 4.32 4.44 1pj4A1 THR 435 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 1pj4A1 LEU 436 H -0.09 0.61 0.01 -0.55 8.37 8.35 1pj4A1 LEU 436 HA -0.05 0.01 0.41 -0.75 4.35 3.97 1pj4A1 LEU 436 HB2 -0.08 0.22 0.09 -0.04 1.64 1.83 1pj4A1 LEU 436 HB3 -0.06 0.04 -0.02 -0.04 1.64 1.55 1pj4A1 LEU 436 HG -0.04 -0.01 0.08 -0.04 1.64 1.62 1pj4A1 LEU 436 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1pj4A1 LEU 436 HD23 -0.06 -0.03 0.06 -0.04 0.89 0.82 1pj4A1 THR 437 H -0.08 0.13 -0.68 -0.55 8.28 7.10 1pj4A1 THR 437 HA -0.05 0.30 0.90 -0.75 4.39 4.78 1pj4A1 THR 437 HB -0.05 0.07 0.13 -0.04 4.32 4.43 1pj4A1 THR 437 HG23 -0.08 0.04 -0.11 -0.04 1.22 1.03 1pj4A1 GLU 438 H -0.05 0.30 -0.22 -0.55 8.60 8.09 1pj4A1 GLU 438 HA -0.03 -0.04 0.41 -0.75 4.29 3.88 1pj4A1 GLU 438 HB2 -0.01 0.22 0.07 -0.04 2.09 2.33 1pj4A1 GLU 438 HB3 0.00 -0.10 0.19 -0.04 1.99 2.04 1pj4A1 GLU 438 HG2 -0.02 0.11 -0.04 -0.04 2.34 2.35 1pj4A1 GLU 438 HG3 -0.02 0.09 -0.30 -0.04 2.34 2.07 1pj4A1 GLY 439 H -0.14 0.57 0.05 -0.55 8.43 8.36 1pj4A1 GLY 439 HA2 -0.72 -0.07 0.30 -0.51 4.01 3.01 1pj4A1 GLY 439 HA3 -0.23 0.01 0.42 -0.51 4.01 3.69 1pj4A1 ARG 440 H -0.05 0.23 -0.41 -0.55 8.46 7.67 1pj4A1 ARG 440 HA 0.04 0.13 0.78 -0.75 4.34 4.53 1pj4A1 ARG 440 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 1pj4A1 ARG 440 HB3 0.01 0.26 0.30 -0.04 1.80 2.33 1pj4A1 ARG 440 HG2 0.02 -0.10 -0.03 -0.04 1.67 1.52 1pj4A1 ARG 440 HG3 -0.00 0.12 0.00 -0.04 1.67 1.75 1pj4A1 ARG 440 HD2 0.00 0.15 0.15 -0.04 3.22 3.48 1pj4A1 ARG 440 HD3 0.01 -0.18 0.05 -0.04 3.22 3.07 1pj4A1 CYS 441 H -0.02 -0.13 -0.14 -0.55 8.50 7.66 1pj4A1 CYS 441 HA 0.03 0.36 0.68 -0.75 4.58 4.90 1pj4A1 CYS 441 HB2 0.02 0.02 -0.04 -0.04 2.97 2.92 1pj4A1 CYS 441 HB3 -0.04 0.03 -0.03 -0.04 2.97 2.89 1pj4A1 LEU 442 H 0.10 0.56 0.23 -0.55 8.37 8.71 1pj4A1 LEU 442 HA 0.22 0.14 0.73 -0.75 4.35 4.69 1pj4A1 LEU 442 HB2 0.14 -0.05 0.15 -0.04 1.64 1.84 1pj4A1 LEU 442 HB3 0.17 -0.04 0.00 -0.04 1.64 1.73 1pj4A1 LEU 442 HG 0.10 0.09 -0.29 -0.04 1.64 1.50 1pj4A1 LEU 442 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.89 1pj4A1 LEU 442 HD23 0.14 0.04 -0.07 -0.04 0.89 0.95 1pj4A1 PHE 443 H 0.31 0.24 0.07 -0.55 8.34 8.41 1pj4A1 PHE 443 HA 0.06 0.45 1.11 -0.75 4.62 5.49 1pj4A1 PHE 443 HB2 -0.39 -0.01 -0.14 -0.04 3.15 2.57 1pj4A1 PHE 443 HB3 -0.41 -0.00 0.02 -0.04 3.06 2.63 1pj4A1 PHE 443 HD2 -0.05 0.08 -0.11 -0.04 7.28 7.15 1pj4A1 PHE 443 HE2 0.05 -0.06 -0.19 -0.04 7.38 7.14 1pj4A1 PHE 443 HZ 0.02 -0.00 -0.22 -0.04 7.32 7.07 1pj4A1 ALA 444 H -0.89 0.45 0.38 -0.55 8.40 7.79 1pj4A1 ALA 444 HA -0.40 0.29 0.77 -0.75 4.34 4.24 1pj4A1 ALA 444 HB3 -0.98 -0.01 -0.09 -0.04 1.41 0.29 1pj4A1 SER 445 H -0.28 0.58 0.32 -0.55 8.46 8.54 1pj4A1 SER 445 HA -0.22 0.14 0.83 -0.75 4.49 4.48 1pj4A1 SER 445 HB2 0.23 -0.06 0.17 -0.04 3.95 4.24 1pj4A1 SER 445 HB3 0.10 -0.06 -0.08 -0.04 3.93 3.85 1pj4A1 GLY 446 H -0.03 0.38 0.25 -0.55 8.43 8.48 1pj4A1 GLY 446 HA2 -0.04 0.18 0.31 -0.51 4.01 3.95 1pj4A1 GLY 446 HA3 -0.03 0.09 0.20 -0.51 4.01 3.76 1pj4A1 SER 447 H -0.07 0.09 -0.04 -0.55 8.46 7.89 1pj4A1 SER 447 HA -0.11 0.15 0.61 -0.75 4.49 4.39 1pj4A1 SER 447 HB2 -0.27 0.03 -0.03 -0.04 3.95 3.64 1pj4A1 SER 447 HB3 -0.23 0.08 0.04 -0.04 3.93 3.78 1pj4A1 PRO 448 HA -0.02 0.12 0.48 -0.51 4.44 4.52 1pj4A1 PRO 448 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 1pj4A1 PRO 448 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1pj4A1 PRO 448 HG2 -0.08 -0.03 0.13 -0.04 2.03 2.01 1pj4A1 PRO 448 HG3 -0.02 0.14 0.15 -0.04 2.03 2.26 1pj4A1 PRO 448 HD2 -0.14 -0.09 0.13 -0.04 3.68 3.53 1pj4A1 PRO 448 HD3 -0.06 0.19 0.12 -0.04 3.65 3.86 1pj4A1 PHE 449 H 0.18 0.39 0.19 -0.55 8.34 8.55 1pj4A1 PHE 449 HA 0.08 0.06 0.76 -0.75 4.62 4.77 1pj4A1 PHE 449 HB2 0.21 0.06 0.07 -0.04 3.15 3.45 1pj4A1 PHE 449 HB3 0.13 0.05 0.06 -0.04 3.06 3.26 1pj4A1 PHE 449 HD2 0.18 0.08 0.03 -0.04 7.28 7.53 1pj4A1 PHE 449 HE2 0.13 0.04 0.04 -0.04 7.38 7.54 1pj4A1 PHE 449 HZ 0.07 0.07 -0.02 -0.04 7.32 7.40 1pj4A1 GLY 450 H 0.23 0.03 0.12 -0.55 8.43 8.27 1pj4A1 GLY 450 HA2 0.14 0.13 0.56 -0.51 4.01 4.32 1pj4A1 GLY 450 HA3 0.12 0.02 0.37 -0.51 4.01 4.01 1pj4A1 PRO 451 HA 0.11 0.26 0.59 -0.51 4.44 4.88 1pj4A1 PRO 451 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.21 1pj4A1 PRO 451 HB3 0.04 0.07 -0.01 -0.04 2.02 2.07 1pj4A1 PRO 451 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1pj4A1 PRO 451 HG3 0.07 0.07 0.09 -0.04 2.03 2.21 1pj4A1 PRO 451 HD2 0.07 0.06 0.19 -0.04 3.68 3.97 1pj4A1 PRO 451 HD3 0.09 0.10 0.24 -0.04 3.65 4.04 1pj4A1 VAL 452 H 0.07 0.80 0.39 -0.55 8.24 8.96 1pj4A1 VAL 452 HA 0.07 0.12 0.96 -0.75 4.13 4.53 1pj4A1 VAL 452 HB 0.08 0.04 0.11 -0.04 2.12 2.30 1pj4A1 VAL 452 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.80 1pj4A1 VAL 452 HG23 0.16 0.01 -0.24 -0.04 0.95 0.83 1pj4A1 LYS 453 H 0.05 0.17 0.12 -0.55 8.42 8.20 1pj4A1 LYS 453 HA 0.04 0.41 1.05 -0.75 4.32 5.07 1pj4A1 LYS 453 HB2 0.02 -0.03 -0.08 -0.04 1.87 1.73 1pj4A1 LYS 453 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1pj4A1 LYS 453 HG2 0.01 0.06 -0.25 -0.04 1.46 1.25 1pj4A1 LYS 453 HG3 -0.00 0.14 -0.24 -0.04 1.46 1.31 1pj4A1 LYS 453 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1pj4A1 LYS 453 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1pj4A1 LYS 453 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1pj4A1 LYS 453 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1pj4A1 LEU 454 H 0.10 0.66 0.19 -0.55 8.37 8.77 1pj4A1 LEU 454 HA 0.05 0.11 0.63 -0.75 4.35 4.39 1pj4A1 LEU 454 HB2 0.12 -0.02 0.06 -0.04 1.64 1.76 1pj4A1 LEU 454 HB3 0.06 -0.07 0.09 -0.04 1.64 1.67 1pj4A1 LEU 454 HG 0.22 0.10 -0.11 -0.04 1.64 1.81 1pj4A1 LEU 454 HD13 0.04 0.04 -0.14 -0.04 0.93 0.83 1pj4A1 LEU 454 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 1pj4A1 THR 455 H 0.03 0.17 0.17 -0.55 8.28 8.10 1pj4A1 THR 455 HA 0.02 0.10 0.34 -0.75 4.39 4.09 1pj4A1 THR 455 HB 0.01 0.02 0.09 -0.04 4.32 4.40 1pj4A1 THR 455 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1pj4A1 ASP 456 H 0.03 0.02 -0.49 -0.55 8.40 7.42 1pj4A1 ASP 456 HA 0.01 0.17 0.68 -0.75 4.63 4.74 1pj4A1 ASP 456 HB2 0.02 0.03 0.15 -0.04 2.71 2.88 1pj4A1 ASP 456 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 1pj4A1 GLY 457 H 0.02 0.69 -0.33 -0.55 8.43 8.26 1pj4A1 GLY 457 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1pj4A1 GLY 457 HA3 -0.01 0.11 0.55 -0.51 4.01 4.16 1pj4A1 ARG 458 H 0.02 -0.01 -0.34 -0.55 8.46 7.58 1pj4A1 ARG 458 HA -0.12 0.09 0.51 -0.75 4.34 4.07 1pj4A1 ARG 458 HB2 0.12 -0.12 0.04 -0.04 1.90 1.90 1pj4A1 ARG 458 HB3 -0.33 0.13 -0.04 -0.04 1.80 1.52 1pj4A1 ARG 458 HG2 -0.10 0.07 0.01 -0.04 1.67 1.62 1pj4A1 ARG 458 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.53 1pj4A1 ARG 458 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 1pj4A1 ARG 458 HD3 0.08 -0.12 -0.04 -0.04 3.22 3.10 1pj4A1 VAL 459 H -0.28 0.19 0.22 -0.55 8.24 7.83 1pj4A1 VAL 459 HA -0.07 0.26 1.09 -0.75 4.13 4.66 1pj4A1 VAL 459 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 1pj4A1 VAL 459 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1pj4A1 VAL 459 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1pj4A1 PHE 460 H 0.01 0.75 0.38 -0.55 8.34 8.93 1pj4A1 PHE 460 HA -0.19 0.39 1.05 -0.75 4.62 5.10 1pj4A1 PHE 460 HB2 -0.92 -0.13 0.14 -0.04 3.15 2.20 1pj4A1 PHE 460 HB3 -1.13 0.06 0.00 -0.04 3.06 1.95 1pj4A1 PHE 460 HD2 -0.24 0.05 -0.06 -0.04 7.28 6.99 1pj4A1 PHE 460 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.26 1pj4A1 PHE 460 HZ -0.03 0.06 0.03 -0.04 7.32 7.33 1pj4A1 THR 461 H 0.02 0.63 0.16 -0.55 8.28 8.55 1pj4A1 THR 461 HA 0.12 0.08 0.84 -0.75 4.39 4.67 1pj4A1 THR 461 HB 0.06 0.03 0.05 -0.04 4.32 4.42 1pj4A1 THR 461 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.15 1pj4A1 PRO 462 HA 0.39 0.23 0.57 -0.51 4.44 5.13 1pj4A1 PRO 462 HB2 0.51 0.01 -0.08 -0.04 2.28 2.68 1pj4A1 PRO 462 HB3 0.75 -0.04 -0.00 -0.04 2.02 2.68 1pj4A1 PRO 462 HG2 0.33 0.07 0.02 -0.04 2.03 2.41 1pj4A1 PRO 462 HG3 0.41 -0.08 -0.06 -0.04 2.03 2.26 1pj4A1 PRO 462 HD2 0.22 0.04 0.04 -0.04 3.68 3.94 1pj4A1 PRO 462 HD3 0.33 0.15 0.00 -0.04 3.65 4.09 1pj4A1 GLY 463 H 0.17 0.34 0.33 -0.55 8.43 8.73 1pj4A1 GLY 463 HA2 0.17 0.14 0.66 -0.51 4.01 4.47 1pj4A1 GLY 463 HA3 0.24 -0.07 0.36 -0.51 4.01 4.03 1pj4A1 GLN 464 H 0.07 0.18 0.08 -0.55 8.47 8.25 1pj4A1 GLN 464 HA -0.05 0.30 0.97 -0.75 4.36 4.82 1pj4A1 GLN 464 HB2 0.08 -0.01 -0.03 -0.04 2.15 2.15 1pj4A1 GLN 464 HB3 0.11 -0.07 0.16 -0.04 2.02 2.18 1pj4A1 GLN 464 HG2 -0.00 0.07 -0.25 -0.04 2.40 2.18 1pj4A1 GLN 464 HG3 0.00 0.04 -0.53 -0.04 2.39 1.87 1pj4A1 GLN 464 HE21 0.06 -0.02 0.01 -0.04 6.97 6.98 1pj4A1 GLN 464 HE22 0.02 0.38 0.06 -0.04 7.69 8.11 1pj4A1 GLY 465 H -0.23 0.26 -0.02 -0.55 8.43 7.90 1pj4A1 GLY 465 HA2 -0.77 0.13 0.42 -0.51 4.01 3.28 1pj4A1 GLY 465 HA3 -0.24 -0.03 0.16 -0.51 4.01 3.40 1pj4A1 ASN 466 H -0.06 0.55 0.14 -0.55 8.53 8.61 1pj4A1 ASN 466 HA 0.06 0.11 0.85 -0.75 4.76 5.03 1pj4A1 ASN 466 HB2 0.05 0.31 -0.07 -0.04 2.88 3.13 1pj4A1 ASN 466 HB3 0.11 0.00 0.06 -0.04 2.79 2.92 1pj4A1 ASN 466 HD21 -0.03 -0.14 0.01 -0.04 7.03 6.82 1pj4A1 ASN 466 HD22 0.01 0.38 0.02 -0.04 7.74 8.11 1pj4A1 ASN 467 H 0.18 0.16 0.09 -0.55 8.53 8.41 1pj4A1 ASN 467 HA 0.16 0.18 0.25 -0.75 4.76 4.59 1pj4A1 ASN 467 HB2 0.41 -0.07 0.05 -0.04 2.88 3.23 1pj4A1 ASN 467 HB3 0.22 0.03 -0.29 -0.04 2.79 2.71 1pj4A1 ASN 467 HD21 0.15 -0.04 -0.06 -0.04 7.03 7.03 1pj4A1 ASN 467 HD22 0.16 0.07 -0.02 -0.04 7.74 7.90 1pj4A1 VAL 468 H 0.15 0.09 -0.64 -0.55 8.24 7.28 1pj4A1 VAL 468 HA -0.73 0.03 0.33 -0.75 4.13 3.00 1pj4A1 VAL 468 HB -0.23 -0.07 0.02 -0.04 2.12 1.81 1pj4A1 VAL 468 HG13 -0.18 0.02 -0.10 -0.04 0.97 0.67 1pj4A1 VAL 468 HG23 -0.44 0.03 -0.04 -0.04 0.95 0.46 1pj4A1 TYR 469 H 0.07 0.40 -0.26 -0.55 8.29 7.94 1pj4A1 TYR 469 HA -0.14 0.12 0.45 -0.75 4.56 4.24 1pj4A1 TYR 469 HB2 -0.09 0.03 0.06 -0.04 3.06 3.01 1pj4A1 TYR 469 HB3 -0.03 0.03 -0.01 -0.04 2.98 2.93 1pj4A1 TYR 469 HD2 -0.12 0.02 0.07 -0.04 7.15 7.08 1pj4A1 TYR 469 HE2 -0.08 0.05 -0.04 -0.04 6.85 6.73 1pj4A1 ILE 470 H -0.04 0.40 -0.41 -0.55 8.25 7.66 1pj4A1 ILE 470 HA 0.01 0.31 1.09 -0.75 4.18 4.84 1pj4A1 ILE 470 HB 0.18 -0.05 0.14 -0.04 1.89 2.12 1pj4A1 ILE 470 HG12 0.12 -0.07 -0.36 -0.04 1.49 1.15 1pj4A1 ILE 470 HG13 0.15 -0.05 -0.16 -0.04 1.21 1.11 1pj4A1 ILE 470 HG23 0.19 -0.01 -0.20 -0.04 0.93 0.87 1pj4A1 ILE 470 HD13 0.09 0.05 -0.27 -0.04 0.88 0.71 1pj4A1 PHE 471 H 0.08 0.36 0.14 -0.55 8.34 8.36 1pj4A1 PHE 471 HA 0.01 0.01 0.29 -0.75 4.62 4.18 1pj4A1 PHE 471 HB2 0.33 0.01 0.00 -0.04 3.15 3.45 1pj4A1 PHE 471 HB3 0.30 -0.11 0.07 -0.04 3.06 3.28 1pj4A1 PHE 471 HD2 0.04 -0.04 -0.31 -0.04 7.28 6.93 1pj4A1 PHE 471 HE2 0.19 -0.01 -0.19 -0.04 7.38 7.32 1pj4A1 PHE 471 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 1pj4A1 PRO 472 HA -0.33 0.07 0.42 -0.51 4.44 4.09 1pj4A1 PRO 472 HB2 -0.24 0.06 -0.08 -0.04 2.28 1.98 1pj4A1 PRO 472 HB3 -0.20 0.11 -0.01 -0.04 2.02 1.87 1pj4A1 PRO 472 HG2 -0.56 0.20 0.01 -0.04 2.03 1.64 1pj4A1 PRO 472 HG3 -0.75 -0.06 -0.14 -0.04 2.03 1.04 1pj4A1 PRO 472 HD2 -0.50 0.18 -0.40 -0.04 3.68 2.92 1pj4A1 PRO 472 HD3 -1.82 -0.09 -0.01 -0.04 3.65 1.69 1pj4A1 GLY 473 H -0.16 0.23 -0.22 -0.55 8.43 7.73 1pj4A1 GLY 473 HA2 -0.09 0.14 0.39 -0.51 4.01 3.94 1pj4A1 GLY 473 HA3 -0.08 0.10 0.29 -0.51 4.01 3.81 1pj4A1 VAL 474 H -0.11 0.45 -0.17 -0.55 8.24 7.85 1pj4A1 VAL 474 HA -0.16 0.07 0.38 -0.75 4.13 3.66 1pj4A1 VAL 474 HB -0.20 -0.02 -0.04 -0.04 2.12 1.82 1pj4A1 VAL 474 HG13 -0.56 -0.01 -0.22 -0.04 0.97 0.14 1pj4A1 VAL 474 HG23 -0.21 0.03 -0.08 -0.04 0.95 0.65 1pj4A1 ALA 475 H -0.14 0.56 -0.22 -0.55 8.40 8.05 1pj4A1 ALA 475 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 1pj4A1 ALA 475 HB3 -0.25 0.01 0.05 -0.04 1.41 1.17 1pj4A1 LEU 476 H -0.13 0.45 -0.27 -0.55 8.37 7.88 1pj4A1 LEU 476 HA -0.04 0.03 0.36 -0.75 4.35 3.95 1pj4A1 LEU 476 HB2 -0.07 0.06 0.09 -0.04 1.64 1.68 1pj4A1 LEU 476 HB3 -0.06 0.04 0.14 -0.04 1.64 1.72 1pj4A1 LEU 476 HG -0.02 -0.07 -0.24 -0.04 1.64 1.27 1pj4A1 LEU 476 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1pj4A1 LEU 476 HD23 -0.03 0.06 -0.02 -0.04 0.89 0.86 1pj4A1 ALA 477 H -0.06 0.44 -0.14 -0.55 8.40 8.10 1pj4A1 ALA 477 HA 0.03 0.03 0.37 -0.75 4.34 4.01 1pj4A1 ALA 477 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1pj4A1 VAL 478 H -0.06 0.57 -0.16 -0.55 8.24 8.05 1pj4A1 VAL 478 HA -0.02 -0.02 0.33 -0.75 4.13 3.67 1pj4A1 VAL 478 HB -0.02 0.08 0.05 -0.04 2.12 2.18 1pj4A1 VAL 478 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.74 1pj4A1 VAL 478 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.75 1pj4A1 ILE 479 H 0.01 0.50 -0.23 -0.55 8.25 7.97 1pj4A1 ILE 479 HA 0.04 0.10 0.53 -0.75 4.18 4.09 1pj4A1 ILE 479 HB 0.01 0.09 0.19 -0.04 1.89 2.14 1pj4A1 ILE 479 HG12 0.05 0.07 0.06 -0.04 1.49 1.63 1pj4A1 ILE 479 HG13 0.05 0.03 0.09 -0.04 1.21 1.34 1pj4A1 ILE 479 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1pj4A1 ILE 479 HD13 0.08 -0.05 -0.14 -0.04 0.88 0.73 1pj4A1 LEU 480 H 0.04 0.64 0.02 -0.55 8.37 8.52 1pj4A1 LEU 480 HA 0.09 0.04 0.42 -0.75 4.35 4.15 1pj4A1 LEU 480 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 1pj4A1 LEU 480 HB3 0.23 -0.06 0.02 -0.04 1.64 1.78 1pj4A1 LEU 480 HG -0.00 0.22 0.06 -0.04 1.64 1.88 1pj4A1 LEU 480 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1pj4A1 LEU 480 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 1pj4A1 CYS 481 H 0.05 0.49 -0.26 -0.55 8.50 8.23 1pj4A1 CYS 481 HA 0.03 0.13 0.69 -0.75 4.58 4.68 1pj4A1 CYS 481 HB2 -0.06 0.05 0.06 -0.04 2.97 2.98 1pj4A1 CYS 481 HB3 -0.28 -0.10 0.12 -0.04 2.97 2.67 1pj4A1 ASN 482 H 0.07 0.44 -0.43 -0.55 8.53 8.06 1pj4A1 ASN 482 HA 0.07 0.14 0.33 -0.75 4.76 4.55 1pj4A1 ASN 482 HB2 0.14 -0.04 -0.31 -0.04 2.88 2.63 1pj4A1 ASN 482 HB3 0.13 -0.05 0.13 -0.04 2.79 2.95 1pj4A1 ASN 482 HD21 0.12 -0.01 -0.03 -0.04 7.03 7.07 1pj4A1 ASN 482 HD22 0.16 -0.03 -0.14 -0.04 7.74 7.69 1pj4A1 THR 483 H 0.04 0.37 -0.13 -0.55 8.28 8.01 1pj4A1 THR 483 HA 0.14 0.04 0.42 -0.75 4.39 4.24 1pj4A1 THR 483 HB 0.02 0.00 0.02 -0.04 4.32 4.32 1pj4A1 THR 483 HG23 0.05 -0.06 -0.13 -0.04 1.22 1.03 1pj4A1 ARG 484 H 0.05 0.08 0.18 -0.55 8.46 8.23 1pj4A1 ARG 484 HA -0.20 0.19 0.67 -0.75 4.34 4.25 1pj4A1 ARG 484 HB2 -0.19 -0.04 0.06 -0.04 1.90 1.69 1pj4A1 ARG 484 HB3 -0.50 -0.01 -0.05 -0.04 1.80 1.20 1pj4A1 ARG 484 HG2 -0.29 0.01 -0.08 -0.04 1.67 1.27 1pj4A1 ARG 484 HG3 -0.35 0.08 0.02 -0.04 1.67 1.38 1pj4A1 ARG 484 HD2 -0.77 -0.00 0.01 -0.04 3.22 2.41 1pj4A1 ARG 484 HD3 -0.37 -0.05 -0.02 -0.04 3.22 2.74 1pj4A1 HIS 485 H 0.03 0.16 0.13 -0.55 8.41 8.18 1pj4A1 HIS 485 HA 0.09 0.23 0.73 -0.75 4.63 4.93 1pj4A1 HIS 485 HB2 0.07 -0.12 -0.02 -0.04 3.26 3.15 1pj4A1 HIS 485 HB3 0.08 0.14 0.13 -0.04 3.20 3.51 1pj4A1 HIS 485 HD2 0.06 0.25 -0.25 -0.04 6.97 6.99 1pj4A1 HIS 485 HE1 -0.05 -0.08 -0.11 -0.04 7.75 7.46 1pj4A1 ILE 486 H 0.21 0.29 0.18 -0.55 8.25 8.38 1pj4A1 ILE 486 HA 0.09 0.16 0.96 -0.75 4.18 4.64 1pj4A1 ILE 486 HB 0.23 0.03 0.09 -0.04 1.89 2.21 1pj4A1 ILE 486 HG12 0.02 0.08 -0.26 -0.04 1.49 1.29 1pj4A1 ILE 486 HG13 0.13 -0.02 -0.27 -0.04 1.21 1.01 1pj4A1 ILE 486 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.67 1pj4A1 ILE 486 HD13 0.11 -0.01 -0.30 -0.04 0.88 0.64 1pj4A1 SER 487 H 0.11 0.19 0.11 -0.55 8.46 8.33 1pj4A1 SER 487 HA 0.14 0.18 0.61 -0.75 4.49 4.68 1pj4A1 SER 487 HB2 0.12 -0.05 0.13 -0.04 3.95 4.11 1pj4A1 SER 487 HB3 0.12 0.17 0.06 -0.04 3.93 4.24 1pj4A1 ASP 488 H 0.14 0.22 0.16 -0.55 8.40 8.38 1pj4A1 ASP 488 HA 0.36 0.08 0.44 -0.75 4.63 4.75 1pj4A1 ASP 488 HB2 0.12 0.04 0.08 -0.04 2.71 2.91 1pj4A1 ASP 488 HB3 0.13 0.07 0.00 -0.04 2.70 2.87 1pj4A1 SER 489 H 0.11 0.11 -0.21 -0.55 8.46 7.92 1pj4A1 SER 489 HA 0.03 0.14 0.38 -0.75 4.49 4.28 1pj4A1 SER 489 HB2 0.06 0.08 0.03 -0.04 3.95 4.07 1pj4A1 SER 489 HB3 0.10 0.04 0.05 -0.04 3.93 4.07 1pj4A1 VAL 490 H -0.00 0.31 -0.56 -0.55 8.24 7.43 1pj4A1 VAL 490 HA -0.41 0.13 0.39 -0.75 4.13 3.48 1pj4A1 VAL 490 HB -0.33 0.15 0.05 -0.04 2.12 1.95 1pj4A1 VAL 490 HG13 -0.43 0.00 -0.17 -0.04 0.97 0.33 1pj4A1 VAL 490 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1pj4A1 PHE 491 H 0.08 0.28 -0.20 -0.55 8.34 7.95 1pj4A1 PHE 491 HA -0.05 0.03 0.43 -0.75 4.62 4.27 1pj4A1 PHE 491 HB2 0.01 0.18 0.08 -0.04 3.15 3.38 1pj4A1 PHE 491 HB3 0.02 -0.01 0.03 -0.04 3.06 3.06 1pj4A1 PHE 491 HD2 0.01 0.04 -0.05 -0.04 7.28 7.23 1pj4A1 PHE 491 HE2 -0.09 0.03 -0.18 -0.04 7.38 7.10 1pj4A1 PHE 491 HZ -0.53 -0.01 -0.16 -0.04 7.32 6.58 1pj4A1 LEU 492 H 0.03 0.23 -0.39 -0.55 8.37 7.70 1pj4A1 LEU 492 HA 0.05 0.09 0.43 -0.75 4.35 4.17 1pj4A1 LEU 492 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 1pj4A1 LEU 492 HB3 -0.04 0.11 0.09 -0.04 1.64 1.76 1pj4A1 LEU 492 HG 0.04 0.11 0.04 -0.04 1.64 1.78 1pj4A1 LEU 492 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1pj4A1 LEU 492 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 1pj4A1 GLU 493 H -0.20 0.44 -0.21 -0.55 8.60 8.09 1pj4A1 GLU 493 HA -0.10 0.06 0.43 -0.75 4.29 3.92 1pj4A1 GLU 493 HB2 -0.46 0.12 0.16 -0.04 2.09 1.86 1pj4A1 GLU 493 HB3 -0.23 -0.03 -0.06 -0.04 1.99 1.63 1pj4A1 GLU 493 HG2 -0.48 0.06 0.03 -0.04 2.34 1.90 1pj4A1 GLU 493 HG3 -1.39 -0.01 -0.01 -0.04 2.34 0.89 1pj4A1 ALA 494 H -0.12 0.44 -0.20 -0.55 8.40 7.96 1pj4A1 ALA 494 HA -0.05 0.05 0.39 -0.75 4.34 3.97 1pj4A1 ALA 494 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 1pj4A1 ALA 495 H 0.03 0.50 -0.34 -0.55 8.40 8.03 1pj4A1 ALA 495 HA 0.07 -0.02 0.31 -0.75 4.34 3.94 1pj4A1 ALA 495 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1pj4A1 LYS 496 H -0.00 0.42 -0.28 -0.55 8.42 8.01 1pj4A1 LYS 496 HA 0.01 0.04 0.45 -0.75 4.32 4.07 1pj4A1 LYS 496 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 1pj4A1 LYS 496 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.69 1pj4A1 LYS 496 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1pj4A1 LYS 496 HG3 0.01 0.14 0.03 -0.04 1.46 1.60 1pj4A1 LYS 496 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1pj4A1 LYS 496 HD3 0.01 0.02 -0.03 -0.04 1.68 1.65 1pj4A1 LYS 496 HE2 -0.01 0.04 -0.18 -0.04 2.99 2.80 1pj4A1 LYS 496 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1pj4A1 ALA 497 H -0.01 0.59 -0.13 -0.55 8.40 8.31 1pj4A1 ALA 497 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1pj4A1 ALA 497 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1pj4A1 LEU 498 H 0.02 0.50 -0.29 -0.55 8.37 8.06 1pj4A1 LEU 498 HA 0.03 0.03 0.45 -0.75 4.35 4.12 1pj4A1 LEU 498 HB2 0.05 0.00 0.03 -0.04 1.64 1.69 1pj4A1 LEU 498 HB3 0.05 0.15 0.14 -0.04 1.64 1.94 1pj4A1 LEU 498 HG 0.04 0.04 -0.24 -0.04 1.64 1.44 1pj4A1 LEU 498 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1pj4A1 LEU 498 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1pj4A1 THR 499 H 0.01 0.46 -0.04 -0.55 8.28 8.17 1pj4A1 THR 499 HA -0.03 0.05 0.43 -0.75 4.39 4.09 1pj4A1 THR 499 HB -0.02 0.04 0.19 -0.04 4.32 4.48 1pj4A1 THR 499 HG23 0.00 0.01 0.02 -0.04 1.22 1.20 1pj4A1 SER 500 H 0.01 0.43 -0.35 -0.55 8.46 8.01 1pj4A1 SER 500 HA 0.00 0.07 0.41 -0.75 4.49 4.22 1pj4A1 SER 500 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 1pj4A1 SER 500 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 1pj4A1 GLN 501 H 0.01 0.35 -0.68 -0.55 8.47 7.60 1pj4A1 GLN 501 HA 0.01 0.10 0.73 -0.75 4.36 4.46 1pj4A1 GLN 501 HB2 0.03 0.15 0.05 -0.04 2.15 2.34 1pj4A1 GLN 501 HB3 0.03 -0.14 0.11 -0.04 2.02 1.97 1pj4A1 GLN 501 HG2 0.02 -0.08 -0.07 -0.04 2.40 2.24 1pj4A1 GLN 501 HG3 0.02 0.38 0.02 -0.04 2.39 2.77 1pj4A1 GLN 501 HE21 0.03 0.16 0.10 -0.04 6.97 7.22 1pj4A1 GLN 501 HE22 0.03 0.26 -0.08 -0.04 7.69 7.86 1pj4A1 LEU 502 H 0.00 0.43 -0.28 -0.55 8.37 7.97 1pj4A1 LEU 502 HA 0.01 -0.06 0.45 -0.75 4.35 4.00 1pj4A1 LEU 502 HB2 -0.02 0.13 0.08 -0.04 1.64 1.78 1pj4A1 LEU 502 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1pj4A1 LEU 502 HG -0.01 -0.13 -0.41 -0.04 1.64 1.04 1pj4A1 LEU 502 HD13 -0.08 0.04 -0.28 -0.04 0.93 0.58 1pj4A1 LEU 502 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.57 1pj4A1 THR 503 H 0.01 0.09 0.18 -0.55 8.28 8.02 1pj4A1 THR 503 HA 0.01 0.19 0.61 -0.75 4.39 4.45 1pj4A1 THR 503 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1pj4A1 THR 503 HG23 0.01 0.06 0.05 -0.04 1.22 1.31 1pj4A1 ASP 504 H 0.01 0.21 0.16 -0.55 8.40 8.23 1pj4A1 ASP 504 HA 0.01 0.17 0.34 -0.75 4.63 4.39 1pj4A1 ASP 504 HB2 0.01 -0.06 0.11 -0.04 2.71 2.72 1pj4A1 ASP 504 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1pj4A1 GLU 505 H 0.01 0.05 -0.28 -0.55 8.60 7.83 1pj4A1 GLU 505 HA 0.00 0.11 0.42 -0.75 4.29 4.07 1pj4A1 GLU 505 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 1pj4A1 GLU 505 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1pj4A1 GLU 505 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 1pj4A1 GLU 505 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 1pj4A1 GLU 506 H 0.01 0.27 -0.22 -0.55 8.60 8.11 1pj4A1 GLU 506 HA 0.02 0.04 0.52 -0.75 4.29 4.12 1pj4A1 GLU 506 HB2 0.02 0.16 0.08 -0.04 2.09 2.31 1pj4A1 GLU 506 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1pj4A1 GLU 506 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 1pj4A1 GLU 506 HG3 0.02 -0.12 0.05 -0.04 2.34 2.24 1pj4A1 LEU 507 H 0.01 0.27 -0.25 -0.55 8.37 7.86 1pj4A1 LEU 507 HA 0.02 0.35 0.48 -0.75 4.35 4.45 1pj4A1 LEU 507 HB2 0.01 -0.03 0.00 -0.04 1.64 1.58 1pj4A1 LEU 507 HB3 0.02 0.07 0.05 -0.04 1.64 1.74 1pj4A1 LEU 507 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 1pj4A1 LEU 507 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1pj4A1 LEU 507 HD23 0.00 0.03 -0.08 -0.04 0.89 0.80 1pj4A1 ALA 508 H 0.01 0.31 -0.21 -0.55 8.40 7.97 1pj4A1 ALA 508 HA 0.02 0.08 0.36 -0.75 4.34 4.05 1pj4A1 ALA 508 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1pj4A1 GLN 509 H 0.00 0.19 -0.29 -0.55 8.47 7.82 1pj4A1 GLN 509 HA -0.07 0.03 0.42 -0.75 4.36 3.99 1pj4A1 GLN 509 HB2 0.02 0.17 0.13 -0.04 2.15 2.43 1pj4A1 GLN 509 HB3 0.00 -0.08 0.08 -0.04 2.02 1.98 1pj4A1 GLN 509 HG2 -0.03 -0.03 0.08 -0.04 2.40 2.37 1pj4A1 GLN 509 HG3 -0.01 0.08 0.11 -0.04 2.39 2.53 1pj4A1 GLN 509 HE21 0.01 -0.07 0.00 -0.04 6.97 6.87 1pj4A1 GLN 509 HE22 0.00 0.06 -0.04 -0.04 7.69 7.67 1pj4A1 GLY 510 H 0.05 0.38 -0.55 -0.55 8.43 7.77 1pj4A1 GLY 510 HA2 0.16 0.10 0.26 -0.51 4.01 4.02 1pj4A1 GLY 510 HA3 0.19 0.04 0.87 -0.51 4.01 4.60 1pj4A1 ARG 511 H 0.07 0.24 0.13 -0.55 8.46 8.34 1pj4A1 ARG 511 HA 0.11 0.04 0.71 -0.75 4.34 4.45 1pj4A1 ARG 511 HB2 0.05 0.26 0.07 -0.04 1.90 2.23 1pj4A1 ARG 511 HB3 0.07 0.09 -0.03 -0.04 1.80 1.88 1pj4A1 ARG 511 HG2 0.10 -0.02 -0.09 -0.04 1.67 1.62 1pj4A1 ARG 511 HG3 0.07 0.01 -0.07 -0.04 1.67 1.64 1pj4A1 ARG 511 HD2 0.05 -0.03 0.09 -0.04 3.22 3.28 1pj4A1 ARG 511 HD3 0.07 0.00 0.01 -0.04 3.22 3.26 1pj4A1 LEU 512 H 0.05 0.10 0.20 -0.55 8.37 8.16 1pj4A1 LEU 512 HA -0.12 0.20 0.62 -0.75 4.35 4.29 1pj4A1 LEU 512 HB2 -0.22 -0.10 0.01 -0.04 1.64 1.29 1pj4A1 LEU 512 HB3 -0.39 0.02 0.12 -0.04 1.64 1.35 1pj4A1 LEU 512 HG 0.05 0.10 -0.17 -0.04 1.64 1.58 1pj4A1 LEU 512 HD13 0.14 -0.01 -0.26 -0.04 0.93 0.76 1pj4A1 LEU 512 HD23 0.02 0.04 -0.14 -0.04 0.89 0.78 1pj4A1 TYR 513 H 0.04 0.10 -0.18 -0.55 8.29 7.70 1pj4A1 TYR 513 HA -0.15 0.25 0.60 -0.75 4.56 4.50 1pj4A1 TYR 513 HB2 -0.22 -0.16 -0.09 -0.04 3.06 2.56 1pj4A1 TYR 513 HB3 -0.71 0.09 -0.03 -0.04 2.98 2.30 1pj4A1 TYR 513 HD2 -0.25 -0.08 -0.18 -0.04 7.15 6.60 1pj4A1 TYR 513 HE2 -0.20 0.02 -0.14 -0.04 6.85 6.49 1pj4A1 PRO 514 HA 0.06 0.05 0.35 -0.51 4.44 4.39 1pj4A1 PRO 514 HB2 0.17 -0.02 -0.09 -0.04 2.28 2.30 1pj4A1 PRO 514 HB3 0.08 0.05 0.00 -0.04 2.02 2.11 1pj4A1 PRO 514 HG2 0.05 0.11 0.02 -0.04 2.03 2.16 1pj4A1 PRO 514 HG3 0.02 0.04 -0.16 -0.04 2.03 1.89 1pj4A1 PRO 514 HD2 -0.16 0.05 0.08 -0.04 3.68 3.61 1pj4A1 PRO 514 HD3 -0.03 0.20 0.07 -0.04 3.65 3.86 1pj4A1 PRO 515 HA 0.12 0.06 0.44 -0.51 4.44 4.56 1pj4A1 PRO 515 HB2 0.06 -0.07 0.09 -0.04 2.28 2.32 1pj4A1 PRO 515 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1pj4A1 PRO 515 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 1pj4A1 PRO 515 HG3 0.06 0.11 0.12 -0.04 2.03 2.27 1pj4A1 PRO 515 HD2 0.06 0.10 0.19 -0.04 3.68 3.99 1pj4A1 PRO 515 HD3 0.06 0.15 0.22 -0.04 3.65 4.05 1pj4A1 LEU 516 H 0.13 0.19 0.19 -0.55 8.37 8.33 1pj4A1 LEU 516 HA -0.02 0.14 0.36 -0.75 4.35 4.08 1pj4A1 LEU 516 HB2 0.08 0.05 0.17 -0.04 1.64 1.90 1pj4A1 LEU 516 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1pj4A1 LEU 516 HG -0.08 -0.01 -0.04 -0.04 1.64 1.47 1pj4A1 LEU 516 HD13 -0.36 0.00 0.03 -0.04 0.93 0.56 1pj4A1 LEU 516 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1pj4A1 ALA 517 H 0.04 0.08 -0.29 -0.55 8.40 7.68 1pj4A1 ALA 517 HA -0.00 0.01 0.42 -0.75 4.34 4.01 1pj4A1 ALA 517 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1pj4A1 ASN 518 H 0.04 0.51 -0.50 -0.55 8.53 8.03 1pj4A1 ASN 518 HA 0.00 0.17 0.84 -0.75 4.76 5.02 1pj4A1 ASN 518 HB2 0.05 0.18 0.05 -0.04 2.88 3.13 1pj4A1 ASN 518 HB3 0.03 -0.08 0.18 -0.04 2.79 2.89 1pj4A1 ASN 518 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1pj4A1 ASN 518 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1pj4A1 ILE 519 H -0.04 0.45 -0.37 -0.55 8.25 7.75 1pj4A1 ILE 519 HA -0.05 0.04 0.31 -0.75 4.18 3.73 1pj4A1 ILE 519 HB -0.19 0.16 0.15 -0.04 1.89 1.97 1pj4A1 ILE 519 HG12 -0.31 -0.03 -0.06 -0.04 1.49 1.05 1pj4A1 ILE 519 HG13 -0.19 0.01 -0.08 -0.04 1.21 0.91 1pj4A1 ILE 519 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 1pj4A1 ILE 519 HD13 -0.47 0.00 -0.02 -0.04 0.88 0.35 1pj4A1 GLN 520 H -0.04 0.10 -0.24 -0.55 8.47 7.75 1pj4A1 GLN 520 HA -0.04 0.38 0.58 -0.75 4.36 4.51 1pj4A1 GLN 520 HB2 -0.02 -0.12 0.13 -0.04 2.15 2.10 1pj4A1 GLN 520 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1pj4A1 GLN 520 HG2 -0.02 0.31 0.17 -0.04 2.40 2.82 1pj4A1 GLN 520 HG3 -0.04 -0.15 0.08 -0.04 2.39 2.25 1pj4A1 GLN 520 HE21 -0.02 0.11 0.13 -0.04 6.97 7.14 1pj4A1 GLN 520 HE22 -0.03 -0.09 0.04 -0.04 7.69 7.57 1pj4A1 GLU 521 H -0.01 0.10 -0.07 -0.55 8.60 8.07 1pj4A1 GLU 521 HA -0.01 0.07 0.46 -0.75 4.29 4.05 1pj4A1 GLU 521 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1pj4A1 GLU 521 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 1pj4A1 GLU 521 HG2 0.01 0.05 -0.31 -0.04 2.34 2.05 1pj4A1 GLU 521 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1pj4A1 VAL 522 H 0.01 0.54 -0.14 -0.55 8.24 8.11 1pj4A1 VAL 522 HA 0.03 0.03 0.44 -0.75 4.13 3.88 1pj4A1 VAL 522 HB 0.07 0.05 0.06 -0.04 2.12 2.26 1pj4A1 VAL 522 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 1pj4A1 VAL 522 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1pj4A1 SER 523 H -0.02 0.61 -0.16 -0.55 8.46 8.34 1pj4A1 SER 523 HA -0.03 -0.01 0.45 -0.75 4.49 4.14 1pj4A1 SER 523 HB2 -0.06 0.38 0.09 -0.04 3.95 4.32 1pj4A1 SER 523 HB3 -0.09 -0.15 -0.18 -0.04 3.93 3.47 1pj4A1 ILE 524 H -0.02 0.50 -0.14 -0.55 8.25 8.04 1pj4A1 ILE 524 HA -0.02 0.06 0.45 -0.75 4.18 3.92 1pj4A1 ILE 524 HB -0.01 0.07 0.14 -0.04 1.89 2.05 1pj4A1 ILE 524 HG12 -0.02 0.34 0.13 -0.04 1.49 1.89 1pj4A1 ILE 524 HG13 -0.02 -0.06 -0.02 -0.04 1.21 1.07 1pj4A1 ILE 524 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1pj4A1 ILE 524 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 1pj4A1 ASN 525 H 0.00 0.50 -0.21 -0.55 8.53 8.28 1pj4A1 ASN 525 HA 0.01 -0.03 0.49 -0.75 4.76 4.48 1pj4A1 ASN 525 HB2 0.01 0.15 0.17 -0.04 2.88 3.18 1pj4A1 ASN 525 HB3 0.01 -0.03 0.02 -0.04 2.79 2.76 1pj4A1 ASN 525 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 1pj4A1 ASN 525 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1pj4A1 ILE 526 H -0.00 0.51 -0.19 -0.55 8.25 8.02 1pj4A1 ILE 526 HA -0.00 0.03 0.42 -0.75 4.18 3.87 1pj4A1 ILE 526 HB -0.02 0.10 0.16 -0.04 1.89 2.09 1pj4A1 ILE 526 HG12 0.01 -0.08 -0.13 -0.04 1.49 1.24 1pj4A1 ILE 526 HG13 0.02 0.18 -0.03 -0.04 1.21 1.34 1pj4A1 ILE 526 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1pj4A1 ILE 526 HD13 0.03 -0.03 0.01 -0.04 0.88 0.86 1pj4A1 ALA 527 H -0.02 0.52 -0.22 -0.55 8.40 8.13 1pj4A1 ALA 527 HA -0.03 0.05 0.39 -0.75 4.34 3.99 1pj4A1 ALA 527 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1pj4A1 ILE 528 H 0.01 0.56 -0.17 -0.55 8.25 8.10 1pj4A1 ILE 528 HA 0.07 0.03 0.36 -0.75 4.18 3.88 1pj4A1 ILE 528 HB 0.03 0.15 0.16 -0.04 1.89 2.18 1pj4A1 ILE 528 HG12 0.04 -0.04 0.02 -0.04 1.49 1.47 1pj4A1 ILE 528 HG13 0.02 0.28 0.12 -0.04 1.21 1.59 1pj4A1 ILE 528 HG23 0.04 -0.05 -0.19 -0.04 0.93 0.70 1pj4A1 ILE 528 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.80 1pj4A1 LYS 529 H 0.02 0.54 -0.18 -0.55 8.42 8.25 1pj4A1 LYS 529 HA 0.05 -0.02 0.36 -0.75 4.32 3.95 1pj4A1 LYS 529 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1pj4A1 LYS 529 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 1pj4A1 LYS 529 HG2 0.02 0.18 0.12 -0.04 1.46 1.74 1pj4A1 LYS 529 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1pj4A1 LYS 529 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1pj4A1 LYS 529 HD3 0.03 -0.08 0.00 -0.04 1.68 1.59 1pj4A1 LYS 529 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1pj4A1 LYS 529 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1pj4A1 VAL 530 H 0.01 0.68 -0.17 -0.55 8.24 8.21 1pj4A1 VAL 530 HA 0.03 -0.01 0.43 -0.75 4.13 3.83 1pj4A1 VAL 530 HB -0.04 0.13 0.12 -0.04 2.12 2.29 1pj4A1 VAL 530 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 1pj4A1 VAL 530 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.77 1pj4A1 THR 531 H 0.06 0.67 -0.15 -0.55 8.28 8.31 1pj4A1 THR 531 HA 0.04 0.04 0.43 -0.75 4.39 4.15 1pj4A1 THR 531 HB 0.19 -0.02 0.03 -0.04 4.32 4.48 1pj4A1 THR 531 HG23 0.10 0.13 0.06 -0.04 1.22 1.47 1pj4A1 GLU 532 H 0.10 0.57 -0.15 -0.55 8.60 8.58 1pj4A1 GLU 532 HA 0.12 0.01 0.42 -0.75 4.29 4.08 1pj4A1 GLU 532 HB2 0.08 0.17 0.16 -0.04 2.09 2.46 1pj4A1 GLU 532 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1pj4A1 GLU 532 HG2 0.05 -0.08 0.05 -0.04 2.34 2.32 1pj4A1 GLU 532 HG3 0.07 0.27 0.07 -0.04 2.34 2.71 1pj4A1 TYR 533 H 0.17 0.40 -0.31 -0.55 8.29 8.00 1pj4A1 TYR 533 HA 0.01 0.00 0.43 -0.75 4.56 4.25 1pj4A1 TYR 533 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 1pj4A1 TYR 533 HB3 -0.02 0.13 0.17 -0.04 2.98 3.22 1pj4A1 TYR 533 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.98 1pj4A1 TYR 533 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.67 1pj4A1 LEU 534 H 0.10 0.61 -0.06 -0.55 8.37 8.47 1pj4A1 LEU 534 HA -0.06 -0.03 0.37 -0.75 4.35 3.88 1pj4A1 LEU 534 HB2 -0.12 0.07 0.17 -0.04 1.64 1.72 1pj4A1 LEU 534 HB3 -0.16 0.08 0.02 -0.04 1.64 1.54 1pj4A1 LEU 534 HG 0.07 0.15 0.03 -0.04 1.64 1.84 1pj4A1 LEU 534 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1pj4A1 LEU 534 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 1pj4A1 TYR 535 H 0.02 0.47 -0.17 -0.55 8.29 8.06 1pj4A1 TYR 535 HA -0.12 0.17 0.54 -0.75 4.56 4.40 1pj4A1 TYR 535 HB2 -0.07 0.07 0.16 -0.04 3.06 3.19 1pj4A1 TYR 535 HB3 -0.09 -0.07 -0.04 -0.04 2.98 2.75 1pj4A1 TYR 535 HD2 -0.09 0.02 0.01 -0.04 7.15 7.04 1pj4A1 TYR 535 HE2 -0.14 0.03 -0.07 -0.04 6.85 6.63 1pj4A1 ALA 536 H -0.01 0.49 -0.10 -0.55 8.40 8.24 1pj4A1 ALA 536 HA -0.04 -0.02 0.42 -0.75 4.34 3.95 1pj4A1 ALA 536 HB3 -0.09 -0.01 0.13 -0.04 1.41 1.41 1pj4A1 ASN 537 H -0.25 0.42 -0.47 -0.55 8.53 7.69 1pj4A1 ASN 537 HA -0.14 0.11 0.84 -0.75 4.76 4.81 1pj4A1 ASN 537 HB2 -0.47 0.13 0.07 -0.04 2.88 2.58 1pj4A1 ASN 537 HB3 -0.18 -0.09 0.18 -0.04 2.79 2.65 1pj4A1 ASN 537 HD21 -0.70 -0.10 -0.05 -0.04 7.03 6.15 1pj4A1 ASN 537 HD22 -1.49 0.43 0.05 -0.04 7.74 6.69 1pj4A1 LYS 538 H -0.10 0.42 -0.46 -0.55 8.42 7.72 1pj4A1 LYS 538 HA -0.16 0.15 0.25 -0.75 4.32 3.81 1pj4A1 LYS 538 HB2 -0.06 0.05 -0.09 -0.04 1.87 1.74 1pj4A1 LYS 538 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 1pj4A1 LYS 538 HG2 -0.06 0.01 -0.21 -0.04 1.46 1.16 1pj4A1 LYS 538 HG3 -0.04 -0.11 -0.06 -0.04 1.46 1.21 1pj4A1 LYS 538 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 1pj4A1 LYS 538 HD3 -0.07 0.24 0.06 -0.04 1.68 1.88 1pj4A1 LYS 538 HE2 -0.04 0.08 0.01 -0.04 2.99 3.00 1pj4A1 LYS 538 HE3 -0.04 -0.11 -0.00 -0.04 2.99 2.80 1pj4A1 ALA 540 HA -0.16 -0.04 0.18 -0.75 4.34 3.56 1pj4A1 ALA 540 HB3 -0.99 -0.05 -0.04 -0.04 1.41 0.29 1pj4A1 PHE 541 H 0.14 0.51 0.10 -0.55 8.34 8.54 1pj4A1 PHE 541 HA 0.04 0.19 0.94 -0.75 4.62 5.03 1pj4A1 PHE 541 HB2 0.01 0.22 0.11 -0.04 3.15 3.45 1pj4A1 PHE 541 HB3 0.04 -0.12 0.15 -0.04 3.06 3.09 1pj4A1 PHE 541 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.20 1pj4A1 PHE 541 HE2 0.00 -0.07 0.04 -0.04 7.38 7.31 1pj4A1 PHE 541 HZ 0.02 -0.03 0.03 -0.04 7.32 7.29 1pj4A1 ARG 542 H 0.05 0.24 -0.08 -0.55 8.46 8.12 1pj4A1 ARG 542 HA 0.19 0.02 0.47 -0.75 4.34 4.27 1pj4A1 ARG 542 HB2 0.13 -0.01 -0.12 -0.04 1.90 1.86 1pj4A1 ARG 542 HB3 0.18 -0.07 0.08 -0.04 1.80 1.96 1pj4A1 ARG 542 HG2 0.12 -0.06 -0.01 -0.04 1.67 1.69 1pj4A1 ARG 542 HG3 0.22 0.20 0.05 -0.04 1.67 2.09 1pj4A1 ARG 542 HD2 -0.01 -0.06 -0.20 -0.04 3.22 2.91 1pj4A1 ARG 542 HD3 0.03 0.04 -0.69 -0.04 3.22 2.56 1pj4A1 TYR 543 H 0.26 0.18 0.19 -0.55 8.29 8.37 1pj4A1 TYR 543 HA 0.03 0.07 0.65 -0.75 4.56 4.56 1pj4A1 TYR 543 HB2 0.03 -0.11 0.03 -0.04 3.06 2.97 1pj4A1 TYR 543 HB3 0.06 0.11 -0.11 -0.04 2.98 3.00 1pj4A1 TYR 543 HD2 0.05 0.03 -0.00 -0.04 7.15 7.18 1pj4A1 TYR 543 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.80 1pj4A1 PRO 544 HA 0.13 0.04 0.34 -0.51 4.44 4.43 1pj4A1 PRO 544 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1pj4A1 PRO 544 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 1pj4A1 PRO 544 HG2 -0.07 0.04 -0.12 -0.04 2.03 1.84 1pj4A1 PRO 544 HG3 -0.04 -0.03 0.02 -0.04 2.03 1.94 1pj4A1 PRO 544 HD2 -0.17 0.14 0.37 -0.04 3.68 3.97 1pj4A1 PRO 544 HD3 -0.20 0.03 0.11 -0.04 3.65 3.56 1pj4A1 GLU 545 H -0.07 0.04 0.10 -0.55 8.60 8.12 1pj4A1 GLU 545 HA -0.39 0.29 0.56 -0.75 4.29 3.99 1pj4A1 GLU 545 HB2 -0.28 0.05 0.08 -0.04 2.09 1.90 1pj4A1 GLU 545 HB3 -0.25 -0.13 0.09 -0.04 1.99 1.67 1pj4A1 GLU 545 HG2 -0.63 0.22 -0.28 -0.04 2.34 1.60 1pj4A1 GLU 545 HG3 -1.99 0.04 0.02 -0.04 2.34 0.36 1pj4A1 PRO 546 HA -0.16 -0.01 0.40 -0.51 4.44 4.16 1pj4A1 PRO 546 HB2 -0.14 -0.08 -0.21 -0.04 2.28 1.81 1pj4A1 PRO 546 HB3 -0.32 0.09 0.01 -0.04 2.02 1.76 1pj4A1 PRO 546 HG2 -0.41 -0.05 -0.08 -0.04 2.03 1.45 1pj4A1 PRO 546 HG3 -1.06 0.08 -0.03 -0.04 2.03 0.98 1pj4A1 PRO 546 HD2 -0.84 0.10 0.18 -0.04 3.68 3.08 1pj4A1 PRO 546 HD3 -0.54 0.30 0.15 -0.04 3.65 3.52 1pj4A1 GLU 547 H -0.08 0.08 0.12 -0.55 8.60 8.16 1pj4A1 GLU 547 HA -0.10 0.17 0.51 -0.75 4.29 4.11 1pj4A1 GLU 547 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 1pj4A1 GLU 547 HB3 -0.04 -0.09 0.13 -0.04 1.99 1.96 1pj4A1 GLU 547 HG2 -0.03 -0.03 -0.16 -0.04 2.34 2.08 1pj4A1 GLU 547 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 1pj4A1 ASP 548 H -0.03 0.10 -0.02 -0.55 8.40 7.90 1pj4A1 ASP 548 HA -0.01 0.18 0.78 -0.75 4.63 4.83 1pj4A1 ASP 548 HB2 -0.00 0.06 0.04 -0.04 2.71 2.77 1pj4A1 ASP 548 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1pj4A1 LYS 549 H 0.01 0.31 0.03 -0.55 8.42 8.21 1pj4A1 LYS 549 HA 0.10 0.14 0.32 -0.75 4.32 4.13 1pj4A1 LYS 549 HB2 0.06 -0.02 0.02 -0.04 1.87 1.89 1pj4A1 LYS 549 HB3 0.11 0.07 0.02 -0.04 1.79 1.95 1pj4A1 LYS 549 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 1pj4A1 LYS 549 HG3 0.05 0.04 -0.03 -0.04 1.46 1.47 1pj4A1 LYS 549 HD2 -0.07 0.03 -0.11 -0.04 1.69 1.50 1pj4A1 LYS 549 HD3 -0.10 -0.20 -0.42 -0.04 1.68 0.92 1pj4A1 LYS 549 HE2 -0.38 0.29 -0.04 -0.04 2.99 2.82 1pj4A1 LYS 549 HE3 -0.13 0.01 -0.05 -0.04 2.99 2.78 1pj4A1 ALA 550 H 0.04 0.08 -0.15 -0.55 8.40 7.82 1pj4A1 ALA 550 HA 0.05 0.15 0.45 -0.75 4.34 4.23 1pj4A1 ALA 550 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1pj4A1 LYS 551 H 0.05 0.07 -0.22 -0.55 8.42 7.76 1pj4A1 LYS 551 HA 0.02 0.08 0.40 -0.75 4.32 4.07 1pj4A1 LYS 551 HB2 0.03 -0.09 0.09 -0.04 1.87 1.85 1pj4A1 LYS 551 HB3 0.05 0.09 -0.03 -0.04 1.79 1.87 1pj4A1 LYS 551 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 1pj4A1 LYS 551 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1pj4A1 LYS 551 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1pj4A1 LYS 551 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1pj4A1 LYS 551 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1pj4A1 LYS 551 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1pj4A1 TYR 552 H 0.16 0.24 -0.35 -0.55 8.29 7.79 1pj4A1 TYR 552 HA 0.00 0.03 0.34 -0.75 4.56 4.18 1pj4A1 TYR 552 HB2 -0.00 -0.05 0.03 -0.04 3.06 3.00 1pj4A1 TYR 552 HB3 0.02 0.11 0.12 -0.04 2.98 3.19 1pj4A1 TYR 552 HD2 0.04 -0.05 -0.07 -0.04 7.15 7.02 1pj4A1 TYR 552 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.76 1pj4A1 VAL 553 H 0.08 0.39 -0.16 -0.55 8.24 8.00 1pj4A1 VAL 553 HA -0.19 0.12 0.46 -0.75 4.13 3.77 1pj4A1 VAL 553 HB 0.02 -0.00 0.14 -0.04 2.12 2.23 1pj4A1 VAL 553 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1pj4A1 VAL 553 HG23 0.10 0.04 -0.05 -0.04 0.95 1.00 1pj4A1 LYS 554 H -0.02 0.45 -0.06 -0.55 8.42 8.24 1pj4A1 LYS 554 HA -0.03 0.07 0.37 -0.75 4.32 3.97 1pj4A1 LYS 554 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1pj4A1 LYS 554 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.72 1pj4A1 LYS 554 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1pj4A1 LYS 554 HG3 -0.00 0.23 0.14 -0.04 1.46 1.78 1pj4A1 LYS 554 HD2 -0.00 -0.06 -0.07 -0.04 1.69 1.52 1pj4A1 LYS 554 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1pj4A1 LYS 554 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1pj4A1 LYS 554 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1pj4A1 GLU 555 H -0.06 0.39 -0.35 -0.55 8.60 8.02 1pj4A1 GLU 555 HA -0.04 0.01 0.49 -0.75 4.29 3.99 1pj4A1 GLU 555 HB2 -0.08 0.11 0.02 -0.04 2.09 2.10 1pj4A1 GLU 555 HB3 -0.04 -0.07 0.05 -0.04 1.99 1.89 1pj4A1 GLU 555 HG2 -0.02 -0.12 0.02 -0.04 2.34 2.19 1pj4A1 GLU 555 HG3 -0.01 0.51 0.14 -0.04 2.34 2.94 1pj4A1 ARG 556 H -0.13 0.32 -0.38 -0.55 8.46 7.72 1pj4A1 ARG 556 HA -0.05 0.16 0.85 -0.75 4.34 4.55 1pj4A1 ARG 556 HB2 -0.21 0.10 0.11 -0.04 1.90 1.86 1pj4A1 ARG 556 HB3 -0.10 -0.06 0.16 -0.04 1.80 1.76 1pj4A1 ARG 556 HG2 -0.11 -0.05 -0.05 -0.04 1.67 1.43 1pj4A1 ARG 556 HG3 -0.20 -0.10 -0.17 -0.04 1.67 1.16 1pj4A1 ARG 556 HD2 -0.87 0.16 0.04 -0.04 3.22 2.51 1pj4A1 ARG 556 HD3 -0.26 -0.02 0.02 -0.04 3.22 2.91 1pj4A1 THR 557 H -0.04 0.18 -0.31 -0.55 8.28 7.56 1pj4A1 THR 557 HA 0.03 0.18 0.69 -0.75 4.39 4.53 1pj4A1 THR 557 HB 0.02 0.03 -0.02 -0.04 4.32 4.30 1pj4A1 THR 557 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.16 1pj4A1 TRP 558 H 0.22 0.77 0.33 -0.55 7.97 8.74 1pj4A1 TRP 558 HA -0.06 0.00 0.45 -0.75 4.62 4.26 1pj4A1 TRP 558 HB2 -0.07 -0.03 -0.01 -0.04 3.23 3.08 1pj4A1 TRP 558 HB3 -0.11 0.00 -0.21 -0.04 3.23 2.88 1pj4A1 TRP 558 HD1 -0.04 -0.00 0.03 -0.04 7.22 7.16 1pj4A1 TRP 558 HE1 -0.02 -0.02 0.02 -0.04 10.20 10.13 1pj4A1 TRP 558 HE3 -0.19 0.01 -0.42 -0.04 7.59 6.95 1pj4A1 TRP 558 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 1pj4A1 TRP 558 HZ3 -0.25 -0.07 -0.22 -0.04 7.13 6.55 1pj4A1 TRP 558 HH2 0.14 -0.03 -0.12 -0.04 7.19 7.13 1pj4A1 ARG 559 H -0.85 0.17 0.19 -0.55 8.46 7.42 1pj4A1 ARG 559 HA -0.33 0.18 0.85 -0.75 4.34 4.29 1pj4A1 ARG 559 HB2 -0.31 0.10 0.07 -0.04 1.90 1.71 1pj4A1 ARG 559 HB3 -0.39 -0.13 -0.03 -0.04 1.80 1.21 1pj4A1 ARG 559 HG2 -0.17 -0.06 0.00 -0.04 1.67 1.40 1pj4A1 ARG 559 HG3 -0.19 -0.08 0.07 -0.04 1.67 1.43 1pj4A1 ARG 559 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.97 1pj4A1 ARG 559 HD3 -0.11 0.15 -0.22 -0.04 3.22 3.00 1pj4A1 SER 560 H -0.37 0.14 0.09 -0.55 8.46 7.77 1pj4A1 SER 560 HA -0.84 0.19 0.57 -0.75 4.49 3.66 1pj4A1 SER 560 HB2 -0.07 0.09 0.11 -0.04 3.95 4.04 1pj4A1 SER 560 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 1pj4A1 GLU 561 H -0.37 0.02 -0.33 -0.55 8.60 7.36 1pj4A1 GLU 561 HA -0.28 -0.01 0.50 -0.75 4.29 3.74 1pj4A1 GLU 561 HB2 -0.15 0.12 -0.10 -0.04 2.09 1.92 1pj4A1 GLU 561 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.83 1pj4A1 GLU 561 HG2 -0.24 -0.03 0.00 -0.04 2.34 2.03 1pj4A1 GLU 561 HG3 -0.14 0.03 -0.00 -0.04 2.34 2.19 1pj4A1 TYR 562 H -0.17 -0.02 0.15 -0.55 8.29 7.70 1pj4A1 TYR 562 HA -0.09 0.11 0.41 -0.75 4.56 4.24 1pj4A1 TYR 562 HB2 -0.07 -0.13 0.12 -0.04 3.06 2.94 1pj4A1 TYR 562 HB3 -0.08 0.16 -0.00 -0.04 2.98 3.01 1pj4A1 TYR 562 HD2 -0.07 -0.02 0.03 -0.04 7.15 7.04 1pj4A1 TYR 562 HE2 -0.07 -0.05 -0.03 -0.04 6.85 6.67 1pj4A1 ASP 563 H 0.09 0.17 0.17 -0.55 8.40 8.28 1pj4A1 ASP 563 HA 0.00 0.10 0.70 -0.75 4.63 4.68 1pj4A1 ASP 563 HB2 0.04 0.02 0.00 -0.04 2.71 2.74 1pj4A1 ASP 563 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1pj4A1 SER 564 H 0.02 0.13 0.16 -0.55 8.46 8.22 1pj4A1 SER 564 HA 0.03 0.05 0.64 -0.75 4.49 4.45 1pj4A1 SER 564 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 1pj4A1 SER 564 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 1pj4A1 LEU 565 H 0.06 0.09 0.17 -0.55 8.37 8.14 1pj4A1 LEU 565 HA 0.05 0.25 0.82 -0.75 4.35 4.72 1pj4A1 LEU 565 HB2 0.13 -0.06 0.09 -0.04 1.64 1.75 1pj4A1 LEU 565 HB3 0.09 0.06 0.18 -0.04 1.64 1.93 1pj4A1 LEU 565 HG 0.08 0.01 -0.05 -0.04 1.64 1.64 1pj4A1 LEU 565 HD13 0.27 0.03 0.05 -0.04 0.93 1.24 1pj4A1 LEU 565 HD23 0.07 0.03 -0.14 -0.04 0.89 0.80 1pj4A1 LEU 566 H 0.04 -0.09 -0.18 -0.55 8.37 7.59 1pj4A1 LEU 566 HA 0.02 0.16 0.47 -0.75 4.35 4.26 1pj4A1 LEU 566 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 1pj4A1 LEU 566 HB3 0.02 0.15 -0.01 -0.04 1.64 1.77 1pj4A1 LEU 566 HG 0.03 -0.13 0.04 -0.04 1.64 1.54 1pj4A1 LEU 566 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1pj4A1 LEU 566 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1pj4A1 PRO 567 HA 0.03 0.09 0.47 -0.51 4.44 4.53 1pj4A1 PRO 567 HB2 -0.01 -0.05 -0.07 -0.04 2.28 2.11 1pj4A1 PRO 567 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1pj4A1 PRO 567 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 1pj4A1 PRO 567 HG3 0.00 0.13 0.05 -0.04 2.03 2.18 1pj4A1 PRO 567 HD2 0.00 0.02 0.18 -0.04 3.68 3.83 1pj4A1 PRO 567 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 1pj4A1 ASP 568 H 0.05 0.14 0.10 -0.55 8.40 8.14 1pj4A1 ASP 568 HA 0.10 0.08 0.47 -0.75 4.63 4.52 1pj4A1 ASP 568 HB2 0.10 0.04 0.12 -0.04 2.71 2.93 1pj4A1 ASP 568 HB3 0.18 -0.03 0.19 -0.04 2.70 3.00 1pj4A1 VAL 569 H 0.07 0.27 0.21 -0.55 8.24 8.24 1pj4A1 VAL 569 HA -0.13 0.15 0.88 -0.75 4.13 4.28 1pj4A1 VAL 569 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1pj4A1 VAL 569 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.74 1pj4A1 VAL 569 HG23 -0.04 0.05 -0.18 -0.04 0.95 0.73 1pj4A1 TYR 570 H -0.36 0.34 0.18 -0.55 8.29 7.89 1pj4A1 TYR 570 HA 0.02 0.05 0.53 -0.75 4.56 4.41 1pj4A1 TYR 570 HB2 0.07 0.01 0.05 -0.04 3.06 3.16 1pj4A1 TYR 570 HB3 0.04 0.10 -0.14 -0.04 2.98 2.94 1pj4A1 TYR 570 HD2 0.14 0.09 -0.44 -0.04 7.15 6.90 1pj4A1 TYR 570 HE2 0.29 0.00 -0.08 -0.04 6.85 7.02 1pj4A1 GLU 571 H 0.18 0.10 0.11 -0.55 8.60 8.45 1pj4A1 GLU 571 HA 0.02 0.13 0.67 -0.75 4.29 4.34 1pj4A1 GLU 571 HB2 0.11 -0.03 0.04 -0.04 2.09 2.17 1pj4A1 GLU 571 HB3 0.11 0.10 -0.09 -0.04 1.99 2.07 1pj4A1 GLU 571 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 1pj4A1 GLU 571 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.28 1pj4A1 TRP 572 H 0.21 0.14 0.15 -0.55 7.97 7.93 1pj4A1 TRP 572 HA 0.11 0.18 0.73 -0.75 4.62 4.89 1pj4A1 TRP 572 HB2 0.02 -0.03 0.18 -0.04 3.23 3.35 1pj4A1 TRP 572 HB3 0.03 -0.00 -0.01 -0.04 3.23 3.22 1pj4A1 TRP 572 HD1 0.24 0.10 -0.20 -0.04 7.22 7.31 1pj4A1 TRP 572 HE1 0.20 0.02 -0.04 -0.04 10.20 10.34 1pj4A1 TRP 572 HE3 0.01 -0.01 0.00 -0.04 7.59 7.55 1pj4A1 TRP 572 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 1pj4A1 TRP 572 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.07 1pj4A1 TRP 572 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1pj4A1 PRO 573 HA 0.09 0.10 0.24 -0.51 4.44 4.37 1pj4A1 PRO 573 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 1pj4A1 PRO 573 HB3 0.05 0.04 0.04 -0.04 2.02 2.10 1pj4A1 PRO 573 HG2 -0.03 0.02 0.05 -0.04 2.03 2.02 1pj4A1 PRO 573 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1pj4A1 PRO 573 HD2 0.08 0.09 0.22 -0.04 3.68 4.02 1pj4A1 PRO 573 HD3 0.15 0.23 0.13 -0.04 3.65 4.12