============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 4 0.840 -24.460 -41.555 -28.143 -99.200 -91.000 HIS 9 0.900 -33.430 -41.762 -28.645 -99.200 -91.000 PHE 22 1.000 -26.105 -20.691 -22.667 -99.200 -91.000 PHE 25 1.000 -19.122 -9.990 -22.091 -99.200 -91.000 TYR 27 0.840 -26.057 -18.410 -18.293 -99.200 -91.000 PHE 50 1.000 -17.020 -22.304 -34.766 -99.200 -91.000 TYR 54 0.840 -15.167 -25.569 -39.678 -99.200 -91.000 PHE 64 1.000 -14.012 -33.713 -28.713 -99.200 -91.000 TYR 72 0.840 -11.880 -31.489 -17.730 -99.200 -91.000 TYR 77 0.840 -10.872 -23.091 -10.258 -99.200 -91.000 HIS 78 0.900 -7.325 -25.775 -11.535 -99.200 -91.000 TRP 80 1.040 -18.201 -30.822 -17.863 -99.200 -91.000 TRP6 80 1.020 -17.162 -30.362 -19.962 -99.200 -91.000 HIS 82 0.900 -11.472 -23.950 -14.826 -99.200 -91.000 PHE 84 1.000 -21.201 -25.294 -19.383 -99.200 -91.000 HIS 88 0.900 -21.625 -19.068 -20.861 -99.200 -91.000 PHE 89 1.000 -15.413 -14.561 -20.392 -99.200 -91.000 TYR 91 0.840 -22.721 -18.661 -26.985 -99.200 -91.000 TYR 94 0.840 -19.115 -16.538 -32.790 -99.200 -91.000 TYR 102 0.840 -11.969 -7.806 -33.503 -99.200 -91.000 PHE 109 1.000 -14.604 -26.633 -34.184 -99.200 -91.000 PHE 112 1.000 -17.006 -23.979 -27.460 -99.200 -91.000 HIS 118 0.900 -8.813 -25.067 -19.627 -99.200 -91.000 HIS 122 0.900 -4.674 -28.191 -12.095 -99.200 -91.000 PHE 129 1.000 10.516 -20.689 -6.168 -99.200 -91.000 TYR 141 0.840 -8.248 -18.453 -8.296 -99.200 -91.000 HIS 151 0.900 1.600 -36.184 -20.428 -99.200 -91.000 HIS 152 0.900 -3.616 -30.066 -19.119 -99.200 -91.000 PHE 153 1.000 -2.167 -31.831 -28.887 -99.200 -91.000 HIS 163 0.900 -15.633 -46.764 -34.515 -99.200 -91.000 PHE 168 1.000 -11.308 -30.954 -34.530 -99.200 -91.000 HIS 170 0.900 -16.508 -35.927 -42.847 -99.200 -91.000 PHE 171 1.000 -12.001 -29.297 -39.676 -99.200 -91.000 TYR 176 0.840 -6.789 -34.362 -37.831 -99.200 -91.000 HIS 194 0.900 2.081 -19.036 -23.521 -99.200 -91.000 HIS 195 0.900 -1.085 -13.021 -19.081 -99.200 -91.000 PHE 199 1.000 1.213 -8.061 -18.905 -99.200 -91.000 TYR 210 0.840 -6.088 -8.677 -34.069 -99.200 -91.000 HIS 217 0.900 -0.641 -7.406 -34.114 -99.200 -91.000 HIS 218 0.900 -5.370 -13.800 -37.148 -99.200 -91.000 TRP 238 1.040 -19.196 -10.487 -2.634 -99.200 -91.000 TRP6 238 1.020 -16.885 -10.640 -2.197 -99.200 -91.000 TYR 249 0.840 -6.886 -20.704 0.834 -99.200 -91.000 PHE 252 1.000 -1.865 -25.959 -1.147 -99.200 -91.000 PHE 253 1.000 -4.962 -25.590 3.064 -99.200 -91.000 TYR 273 0.840 -2.378 -14.531 6.746 -99.200 -91.000 PHE 281 1.000 -6.338 -14.312 -9.406 -99.200 -91.000 HIS 284 0.900 0.610 -7.311 -7.609 -99.200 -91.000 TYR 290 0.840 -10.719 -10.645 -17.324 -99.200 -91.000 PHE 297 1.000 -11.185 -7.998 -28.909 -99.200 -91.000 TYR 304 0.840 -10.037 -2.405 -15.782 -99.200 -91.000 HIS 313 0.900 -18.890 -5.614 -3.610 -99.200 -91.000 TRP 314 1.040 -12.368 -10.493 -3.265 -99.200 -91.000 TRP6 314 1.020 -12.789 -12.141 -1.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3itmB1 ASP 579 HA 0.04 0.04 0.21 -0.75 4.63 4.17 3itmB1 ASP 579 HB2 -0.03 0.08 0.06 -0.04 2.71 2.79 3itmB1 ASP 579 HB3 0.00 -0.08 0.08 -0.04 2.70 2.66 3itmB1 ASP 580 H 0.02 0.21 0.14 -0.55 8.40 8.23 3itmB1 ASP 580 HA 0.05 0.13 0.70 -0.75 4.63 4.75 3itmB1 ASP 580 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 3itmB1 ASP 580 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 3itmB1 GLU 581 H 0.03 0.22 0.02 -0.55 8.60 8.33 3itmB1 GLU 581 HA 0.02 0.12 0.62 -0.75 4.29 4.30 3itmB1 GLU 581 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 3itmB1 GLU 581 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 3itmB1 GLU 581 HG2 0.00 -0.07 0.12 -0.04 2.34 2.36 3itmB1 GLU 581 HG3 0.00 0.08 -0.01 -0.04 2.34 2.36 3itmB1 TYR 582 H 0.14 0.20 -0.40 -0.55 8.29 7.68 3itmB1 TYR 582 HA -0.02 0.06 0.45 -0.75 4.56 4.29 3itmB1 TYR 582 HB2 -0.03 0.05 0.03 -0.04 3.06 3.06 3itmB1 TYR 582 HB3 -0.02 0.12 0.07 -0.04 2.98 3.10 3itmB1 TYR 582 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.00 3itmB1 TYR 582 HE2 -0.03 0.05 0.01 -0.04 6.85 6.84 3itmB1 THR 583 H 0.07 0.24 -0.51 -0.55 8.28 7.53 3itmB1 THR 583 HA -0.14 0.06 0.44 -0.75 4.39 4.00 3itmB1 THR 583 HB 0.08 0.14 0.16 -0.04 4.32 4.66 3itmB1 THR 583 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.26 3itmB1 LYS 584 H 0.01 0.25 -0.22 -0.55 8.42 7.91 3itmB1 LYS 584 HA 0.05 0.08 0.50 -0.75 4.32 4.19 3itmB1 LYS 584 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 3itmB1 LYS 584 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 3itmB1 LYS 584 HG2 -0.00 0.01 -0.29 -0.04 1.46 1.14 3itmB1 LYS 584 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 3itmB1 LYS 584 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3itmB1 LYS 584 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 3itmB1 LYS 584 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3itmB1 LYS 584 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3itmB1 LEU 585 H -0.08 0.32 -0.34 -0.55 8.37 7.73 3itmB1 LEU 585 HA -0.05 0.06 0.33 -0.75 4.35 3.95 3itmB1 LEU 585 HB2 -0.15 0.10 0.12 -0.04 1.64 1.66 3itmB1 LEU 585 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.45 3itmB1 LEU 585 HG -0.02 0.24 0.06 -0.04 1.64 1.88 3itmB1 LEU 585 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 3itmB1 LEU 585 HD23 0.00 -0.04 -0.09 -0.04 0.89 0.72 3itmB1 LEU 586 H -0.35 0.51 -0.15 -0.55 8.37 7.84 3itmB1 LEU 586 HA -0.25 -0.03 0.35 -0.75 4.35 3.66 3itmB1 LEU 586 HB2 -0.50 0.09 0.18 -0.04 1.64 1.37 3itmB1 LEU 586 HB3 -0.48 -0.01 -0.04 -0.04 1.64 1.06 3itmB1 LEU 586 HG -1.10 0.07 0.03 -0.04 1.64 0.59 3itmB1 LEU 586 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.68 3itmB1 LEU 586 HD23 -0.37 -0.03 0.03 -0.04 0.89 0.48 3itmB1 HIS 587 H -0.09 0.33 -0.38 -0.55 8.41 7.73 3itmB1 HIS 587 HA -0.05 0.03 0.23 -0.75 4.63 4.08 3itmB1 HIS 587 HB2 -0.05 0.09 0.13 -0.04 3.26 3.39 3itmB1 HIS 587 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.07 3itmB1 HIS 587 HD2 -0.03 0.00 -0.00 -0.04 6.97 6.90 3itmB1 HIS 587 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.65 3itmB1 ASP 588 H 0.01 0.51 -0.09 -0.55 8.40 8.29 3itmB1 ASP 588 HA 0.02 0.03 0.74 -0.75 4.63 4.67 3itmB1 ASP 588 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 3itmB1 ASP 588 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 3itmB1 GLY 589 H -0.04 0.37 -0.23 -0.55 8.43 8.00 3itmB1 GLY 589 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.77 3itmB1 GLY 589 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 3itmB1 ILE 590 H -0.01 0.07 0.08 -0.55 8.25 7.84 3itmB1 ILE 590 HA -0.01 0.04 0.34 -0.75 4.18 3.80 3itmB1 ILE 590 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 3itmB1 ILE 590 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 3itmB1 ILE 590 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 3itmB1 ILE 590 HG23 -0.00 0.00 -0.25 -0.04 0.93 0.63 3itmB1 ILE 590 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 3itmB1 GLN 591 H -0.02 0.08 0.11 -0.55 8.47 8.09 3itmB1 GLN 591 HA -0.03 0.19 0.44 -0.75 4.36 4.20 3itmB1 GLN 591 HB2 -0.05 -0.08 0.00 -0.04 2.15 1.98 3itmB1 GLN 591 HB3 -0.06 0.04 -0.07 -0.04 2.02 1.90 3itmB1 GLN 591 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.38 3itmB1 GLN 591 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 3itmB1 GLN 591 HE21 -0.01 0.04 -0.22 -0.04 6.97 6.73 3itmB1 GLN 591 HE22 -0.01 0.45 -0.41 -0.04 7.69 7.68 3itmB1 PRO 592 HA -0.04 0.12 0.62 -0.51 4.44 4.63 3itmB1 PRO 592 HB2 -0.03 -0.10 -0.00 -0.04 2.28 2.11 3itmB1 PRO 592 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 3itmB1 PRO 592 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.98 3itmB1 PRO 592 HG3 -0.02 0.10 0.06 -0.04 2.03 2.14 3itmB1 PRO 592 HD2 -0.04 0.08 0.15 -0.04 3.68 3.83 3itmB1 PRO 592 HD3 -0.03 0.25 0.20 -0.04 3.65 4.04 3itmB1 VAL 593 H -0.05 0.22 0.17 -0.55 8.24 8.04 3itmB1 VAL 593 HA -0.30 0.07 0.27 -0.75 4.13 3.42 3itmB1 VAL 593 HB 0.01 0.04 0.17 -0.04 2.12 2.30 3itmB1 VAL 593 HG13 0.13 -0.01 -0.07 -0.04 0.97 0.98 3itmB1 VAL 593 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 3itmB1 ALA 594 H -0.03 0.06 -0.46 -0.55 8.40 7.43 3itmB1 ALA 594 HA 0.00 0.11 0.12 -0.75 4.34 3.82 3itmB1 ALA 594 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 3itmB1 ALA 595 H -0.08 0.66 -0.41 -0.55 8.40 8.03 3itmB1 ALA 595 HA -0.03 0.13 0.75 -0.75 4.34 4.43 3itmB1 ALA 595 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3itmB1 ILE 596 H -0.19 0.38 -0.16 -0.55 8.25 7.73 3itmB1 ILE 596 HA -0.11 0.08 0.61 -0.75 4.18 4.00 3itmB1 ILE 596 HB -0.75 0.11 0.15 -0.04 1.89 1.36 3itmB1 ILE 596 HG12 -0.23 -0.02 -0.08 -0.04 1.49 1.12 3itmB1 ILE 596 HG13 -0.31 0.03 -0.11 -0.04 1.21 0.78 3itmB1 ILE 596 HG23 -0.23 -0.02 -0.09 -0.04 0.93 0.55 3itmB1 ILE 596 HD13 -0.68 -0.02 -0.05 -0.04 0.88 0.10 3itmB1 ASP 597 H -0.08 0.32 -0.13 -0.55 8.40 7.96 3itmB1 ASP 597 HA 0.06 0.11 0.44 -0.75 4.63 4.49 3itmB1 ASP 597 HB2 0.19 0.22 -0.32 -0.04 2.71 2.75 3itmB1 ASP 597 HB3 0.12 -0.10 -0.10 -0.04 2.70 2.58 3itmB1 SER 598 H 0.06 0.22 0.09 -0.55 8.46 8.28 3itmB1 SER 598 HA 0.04 0.14 0.40 -0.75 4.49 4.32 3itmB1 SER 598 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 3itmB1 SER 598 HB3 0.03 0.06 0.13 -0.04 3.93 4.11 3itmB1 ASN 599 H 0.11 0.01 -0.70 -0.55 8.53 7.39 3itmB1 ASN 599 HA 0.07 0.21 0.69 -0.75 4.76 4.98 3itmB1 ASN 599 HB2 0.14 -0.03 -0.07 -0.04 2.88 2.88 3itmB1 ASN 599 HB3 0.26 0.03 -0.09 -0.04 2.79 2.96 3itmB1 ASN 599 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 3itmB1 ASN 599 HD22 0.07 0.05 -0.17 -0.04 7.74 7.64 3itmB1 PHE 600 H 0.12 0.58 -0.24 -0.55 8.34 8.25 3itmB1 PHE 600 HA -1.00 0.03 0.18 -0.75 4.62 3.09 3itmB1 PHE 600 HB2 -0.18 0.13 0.13 -0.04 3.15 3.19 3itmB1 PHE 600 HB3 -0.05 -0.03 -0.06 -0.04 3.06 2.88 3itmB1 PHE 600 HD2 -0.39 -0.04 -0.12 -0.04 7.28 6.70 3itmB1 PHE 600 HE2 -0.11 -0.00 -0.05 -0.04 7.38 7.17 3itmB1 PHE 600 HZ 0.16 -0.01 -0.04 -0.04 7.32 7.39 3itmB1 ALA 601 H 0.08 0.09 -0.42 -0.55 8.40 7.60 3itmB1 ALA 601 HA -0.02 0.21 0.69 -0.75 4.34 4.47 3itmB1 ALA 601 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.37 3itmB1 SER 602 H 0.02 0.53 -0.28 -0.55 8.46 8.17 3itmB1 SER 602 HA -0.17 0.24 1.07 -0.75 4.49 4.88 3itmB1 SER 602 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 3itmB1 SER 602 HB3 0.08 0.13 0.12 -0.04 3.93 4.21 3itmB1 PHE 603 H -0.18 0.17 0.13 -0.55 8.34 7.91 3itmB1 PHE 603 HA 0.05 0.15 0.46 -0.75 4.62 4.52 3itmB1 PHE 603 HB2 0.02 -0.06 0.08 -0.04 3.15 3.14 3itmB1 PHE 603 HB3 0.05 0.08 0.00 -0.04 3.06 3.15 3itmB1 PHE 603 HD2 -0.03 0.01 0.01 -0.04 7.28 7.22 3itmB1 PHE 603 HE2 -0.29 0.06 -0.10 -0.04 7.38 7.01 3itmB1 PHE 603 HZ -0.21 -0.02 -0.11 -0.04 7.32 6.94 3itmB1 THR 604 H 0.16 -0.04 -0.38 -0.55 8.28 7.47 3itmB1 THR 604 HA 0.12 0.17 0.47 -0.75 4.39 4.39 3itmB1 THR 604 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 3itmB1 THR 604 HG23 0.09 -0.00 -0.03 -0.04 1.22 1.24 3itmB1 TYR 605 H 0.26 0.46 -0.38 -0.55 8.29 8.08 3itmB1 TYR 605 HA 0.06 -0.08 0.30 -0.75 4.56 4.08 3itmB1 TYR 605 HB2 0.07 0.14 0.02 -0.04 3.06 3.26 3itmB1 TYR 605 HB3 0.11 0.20 0.03 -0.04 2.98 3.28 3itmB1 TYR 605 HD2 -0.14 -0.01 -0.24 -0.04 7.15 6.72 3itmB1 TYR 605 HE2 -0.18 -0.03 -0.16 -0.04 6.85 6.45 3itmB1 THR 606 H -0.60 0.10 0.07 -0.55 8.28 7.31 3itmB1 THR 606 HA -0.14 0.34 0.95 -0.75 4.39 4.78 3itmB1 THR 606 HB -0.13 -0.07 0.03 -0.04 4.32 4.10 3itmB1 THR 606 HG23 -0.06 0.05 -0.07 -0.04 1.22 1.11 3itmB1 PRO 607 HA -0.10 0.06 0.26 -0.51 4.44 4.15 3itmB1 PRO 607 HB2 -0.19 0.01 -0.07 -0.04 2.28 1.99 3itmB1 PRO 607 HB3 -0.69 0.06 0.03 -0.04 2.02 1.39 3itmB1 PRO 607 HG2 -0.07 -0.03 0.05 -0.04 2.03 1.93 3itmB1 PRO 607 HG3 0.04 0.18 0.07 -0.04 2.03 2.27 3itmB1 PRO 607 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 3itmB1 PRO 607 HD3 0.03 0.30 0.01 -0.04 3.65 3.95 3itmB1 ARG 608 H -0.09 0.11 -0.41 -0.55 8.46 7.52 3itmB1 ARG 608 HA 0.03 0.11 0.34 -0.75 4.34 4.06 3itmB1 ARG 608 HB2 -0.05 -0.04 -0.01 -0.04 1.90 1.76 3itmB1 ARG 608 HB3 -0.03 0.02 0.00 -0.04 1.80 1.75 3itmB1 ARG 608 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.60 3itmB1 ARG 608 HG3 -0.04 0.00 -0.03 -0.04 1.67 1.57 3itmB1 ARG 608 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 3itmB1 ARG 608 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 3itmB1 SER 609 H -0.11 0.41 -0.53 -0.55 8.46 7.69 3itmB1 SER 609 HA -0.03 0.10 0.61 -0.75 4.49 4.41 3itmB1 SER 609 HB2 -0.13 0.06 -0.02 -0.04 3.95 3.83 3itmB1 SER 609 HB3 -0.05 -0.05 0.09 -0.04 3.93 3.88 3itmB1 LEU 610 H 0.05 0.43 -0.27 -0.55 8.37 8.03 3itmB1 LEU 610 HA 0.08 0.11 0.61 -0.75 4.35 4.39 3itmB1 LEU 610 HB2 0.27 -0.03 0.05 -0.04 1.64 1.89 3itmB1 LEU 610 HB3 0.08 0.03 0.04 -0.04 1.64 1.76 3itmB1 LEU 610 HG 0.03 0.05 -0.09 -0.04 1.64 1.59 3itmB1 LEU 610 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.07 3itmB1 LEU 610 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 3itmB1 PRO 611 HA -0.00 0.09 0.49 -0.51 4.44 4.50 3itmB1 PRO 611 HB2 0.00 -0.15 0.02 -0.04 2.28 2.11 3itmB1 PRO 611 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3itmB1 PRO 611 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3itmB1 PRO 611 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3itmB1 PRO 611 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 3itmB1 PRO 611 HD3 0.04 0.30 0.26 -0.04 3.65 4.21 3itmB1 GLU 612 H 0.00 0.18 0.18 -0.55 8.60 8.41 3itmB1 GLU 612 HA -0.02 0.13 0.40 -0.75 4.29 4.05 3itmB1 GLU 612 HB2 0.03 0.08 0.16 -0.04 2.09 2.33 3itmB1 GLU 612 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 3itmB1 GLU 612 HG2 0.09 0.01 -0.05 -0.04 2.34 2.36 3itmB1 GLU 612 HG3 0.23 -0.03 0.10 -0.04 2.34 2.59 3itmB1 ASP 613 H 0.00 0.09 -0.26 -0.55 8.40 7.68 3itmB1 ASP 613 HA 0.00 0.08 0.36 -0.75 4.63 4.32 3itmB1 ASP 613 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.65 3itmB1 ASP 613 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.64 3itmB1 ASP 614 H -0.02 0.49 -0.47 -0.55 8.40 7.85 3itmB1 ASP 614 HA -0.01 0.14 0.82 -0.75 4.63 4.83 3itmB1 ASP 614 HB2 -0.01 0.19 -0.01 -0.04 2.71 2.84 3itmB1 ASP 614 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 3itmB1 THR 615 H -0.04 0.47 -0.25 -0.55 8.28 7.91 3itmB1 THR 615 HA -0.33 0.10 0.36 -0.75 4.39 3.77 3itmB1 THR 615 HB -0.73 -0.03 0.03 -0.04 4.32 3.56 3itmB1 THR 615 HG23 -0.58 0.03 -0.05 -0.04 1.22 0.58 3itmB1 SER 616 H 0.05 0.19 -0.19 -0.55 8.46 7.97 3itmB1 SER 616 HA 0.20 0.11 0.45 -0.75 4.49 4.49 3itmB1 SER 616 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 3itmB1 SER 616 HB3 0.04 0.03 -0.11 -0.04 3.93 3.84 3itmB1 MET 617 H 0.04 0.16 -0.19 -0.55 8.47 7.94 3itmB1 MET 617 HA 0.05 0.06 0.48 -0.75 4.52 4.35 3itmB1 MET 617 HB2 0.01 0.04 0.06 -0.04 2.15 2.21 3itmB1 MET 617 HB3 0.01 0.12 0.06 -0.04 2.03 2.18 3itmB1 MET 617 HG2 0.00 -0.10 -0.34 -0.04 2.63 2.15 3itmB1 MET 617 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.54 3itmB1 MET 617 HE3 -0.04 0.04 -0.07 -0.04 2.10 1.99 3itmB1 ALA 618 H 0.10 0.31 -0.45 -0.55 8.40 7.81 3itmB1 ALA 618 HA 0.05 0.00 0.29 -0.75 4.34 3.92 3itmB1 ALA 618 HB3 0.32 0.04 0.05 -0.04 1.41 1.78 3itmB1 ILE 619 H 0.34 0.52 -0.12 -0.55 8.25 8.45 3itmB1 ILE 619 HA 0.48 0.04 0.49 -0.75 4.18 4.43 3itmB1 ILE 619 HB 0.34 0.16 0.19 -0.04 1.89 2.54 3itmB1 ILE 619 HG12 0.64 0.24 0.11 -0.04 1.49 2.44 3itmB1 ILE 619 HG13 0.68 -0.01 0.03 -0.04 1.21 1.86 3itmB1 ILE 619 HG23 0.48 -0.02 -0.17 -0.04 0.93 1.18 3itmB1 ILE 619 HD13 0.46 -0.01 0.00 -0.04 0.88 1.29 3itmB1 LEU 620 H 0.17 0.49 -0.19 -0.55 8.37 8.30 3itmB1 LEU 620 HA 0.13 -0.03 0.35 -0.75 4.35 4.04 3itmB1 LEU 620 HB2 0.06 0.14 0.10 -0.04 1.64 1.90 3itmB1 LEU 620 HB3 0.06 -0.08 0.01 -0.04 1.64 1.59 3itmB1 LEU 620 HG 0.11 0.24 0.04 -0.04 1.64 1.99 3itmB1 LEU 620 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 3itmB1 LEU 620 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.83 3itmB1 SER 621 H 0.05 0.56 -0.12 -0.55 8.46 8.41 3itmB1 SER 621 HA -0.02 0.04 0.45 -0.75 4.49 4.21 3itmB1 SER 621 HB2 -0.06 0.09 0.13 -0.04 3.95 4.07 3itmB1 SER 621 HB3 -0.13 -0.14 -0.08 -0.04 3.93 3.54 3itmB1 MET 622 H 0.03 0.59 -0.26 -0.55 8.47 8.29 3itmB1 MET 622 HA -0.29 -0.01 0.42 -0.75 4.52 3.89 3itmB1 MET 622 HB2 0.11 0.19 0.18 -0.04 2.15 2.59 3itmB1 MET 622 HB3 -0.13 -0.07 0.01 -0.04 2.03 1.80 3itmB1 MET 622 HG2 -0.72 -0.08 0.00 -0.04 2.63 1.79 3itmB1 MET 622 HG3 0.13 0.27 0.06 -0.04 2.56 2.98 3itmB1 MET 622 HE3 0.29 0.03 -0.18 -0.04 2.10 2.19 3itmB1 LEU 623 H -0.02 0.52 -0.05 -0.55 8.37 8.28 3itmB1 LEU 623 HA -0.11 0.04 0.40 -0.75 4.35 3.93 3itmB1 LEU 623 HB2 0.06 0.11 0.10 -0.04 1.64 1.88 3itmB1 LEU 623 HB3 0.07 -0.11 -0.02 -0.04 1.64 1.54 3itmB1 LEU 623 HG -0.17 0.09 -0.01 -0.04 1.64 1.50 3itmB1 LEU 623 HD13 0.31 -0.00 -0.11 -0.04 0.93 1.08 3itmB1 LEU 623 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 3itmB1 GLN 624 H -0.02 0.59 -0.28 -0.55 8.47 8.22 3itmB1 GLN 624 HA -0.03 -0.17 0.46 -0.75 4.36 3.88 3itmB1 GLN 624 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.11 3itmB1 GLN 624 HB3 -0.01 0.21 0.18 -0.04 2.02 2.36 3itmB1 GLN 624 HG2 -0.02 0.04 -0.12 -0.04 2.40 2.26 3itmB1 GLN 624 HG3 -0.02 -0.09 -0.22 -0.04 2.39 2.02 3itmB1 GLN 624 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.92 3itmB1 GLN 624 HE22 -0.01 -0.11 -0.01 -0.04 7.69 7.52 3itmB1 ASP 625 H -0.03 0.60 -0.00 -0.55 8.40 8.42 3itmB1 ASP 625 HA -0.00 0.02 0.34 -0.75 4.63 4.23 3itmB1 ASP 625 HB2 0.04 -0.07 0.19 -0.04 2.71 2.83 3itmB1 ASP 625 HB3 0.15 0.08 0.14 -0.04 2.70 3.03 3itmB1 MET 626 H -0.14 0.49 -0.32 -0.55 8.47 7.95 3itmB1 MET 626 HA -0.45 0.12 0.70 -0.75 4.52 4.14 3itmB1 MET 626 HB2 -0.42 0.08 0.13 -0.04 2.15 1.90 3itmB1 MET 626 HB3 -1.21 -0.10 0.11 -0.04 2.03 0.79 3itmB1 MET 626 HG2 -0.95 -0.02 0.02 -0.04 2.63 1.64 3itmB1 MET 626 HG3 0.02 0.11 0.05 -0.04 2.56 2.69 3itmB1 MET 626 HE3 -0.53 -0.01 -0.19 -0.04 2.10 1.33 3itmB1 ASN 627 H -0.19 0.59 -0.44 -0.55 8.53 7.95 3itmB1 ASN 627 HA -0.12 0.04 0.38 -0.75 4.76 4.30 3itmB1 ASN 627 HB2 -0.14 0.06 -0.39 -0.04 2.88 2.37 3itmB1 ASN 627 HB3 -0.25 0.15 0.09 -0.04 2.79 2.73 3itmB1 ASN 627 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.94 3itmB1 ASN 627 HD22 -0.11 0.03 0.04 -0.04 7.74 7.66 3itmB1 PHE 628 H -0.29 0.40 -0.29 -0.55 8.34 7.62 3itmB1 PHE 628 HA -0.14 0.07 0.53 -0.75 4.62 4.33 3itmB1 PHE 628 HB2 -0.25 0.08 0.06 -0.04 3.15 2.99 3itmB1 PHE 628 HB3 -0.53 -0.03 -0.05 -0.04 3.06 2.42 3itmB1 PHE 628 HD2 -0.16 -0.02 -0.04 -0.04 7.28 7.01 3itmB1 PHE 628 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 3itmB1 PHE 628 HZ 0.10 -0.07 -0.05 -0.04 7.32 7.27 3itmB1 ILE 629 H 0.03 0.24 -0.19 -0.55 8.25 7.78 3itmB1 ILE 629 HA 0.09 0.07 0.33 -0.75 4.18 3.92 3itmB1 ILE 629 HB 0.02 -0.03 0.03 -0.04 1.89 1.88 3itmB1 ILE 629 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 3itmB1 ILE 629 HG13 0.04 -0.04 -0.35 -0.04 1.21 0.83 3itmB1 ILE 629 HG23 0.04 0.04 -0.14 -0.04 0.93 0.84 3itmB1 ILE 629 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 3itmB1 ASN 630 H 0.00 0.09 -0.14 -0.55 8.53 7.94 3itmB1 ASN 630 HA 0.01 0.08 0.45 -0.75 4.76 4.55 3itmB1 ASN 630 HB2 -0.02 -0.01 0.09 -0.04 2.88 2.90 3itmB1 ASN 630 HB3 -0.04 0.07 0.09 -0.04 2.79 2.87 3itmB1 ASN 630 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 3itmB1 ASN 630 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 3itmB1 ASN 631 H -0.05 0.46 -0.16 -0.55 8.53 8.23 3itmB1 ASN 631 HA -0.09 0.05 0.24 -0.75 4.76 4.20 3itmB1 ASN 631 HB2 -0.15 0.02 0.13 -0.04 2.88 2.84 3itmB1 ASN 631 HB3 -0.26 0.04 0.13 -0.04 2.79 2.66 3itmB1 ASN 631 HD21 -0.48 -0.07 -0.07 -0.04 7.03 6.37 3itmB1 ASN 631 HD22 -1.08 -0.00 -0.12 -0.04 7.74 6.49 3itmB1 TYR 632 H 0.08 0.42 -0.26 -0.55 8.29 7.98 3itmB1 TYR 632 HA 0.11 0.13 0.72 -0.75 4.56 4.77 3itmB1 TYR 632 HB2 0.14 0.21 0.08 -0.04 3.06 3.44 3itmB1 TYR 632 HB3 0.45 -0.06 0.10 -0.04 2.98 3.44 3itmB1 TYR 632 HD2 -0.10 0.07 0.01 -0.04 7.15 7.09 3itmB1 TYR 632 HE2 -0.16 -0.03 -0.08 -0.04 6.85 6.54 3itmB1 LYS 633 H 0.10 0.31 -0.58 -0.55 8.42 7.70 3itmB1 LYS 633 HA 0.08 0.06 0.30 -0.75 4.32 4.01 3itmB1 LYS 633 HB2 0.08 0.02 -0.07 -0.04 1.87 1.86 3itmB1 LYS 633 HB3 0.04 -0.07 0.10 -0.04 1.79 1.81 3itmB1 LYS 633 HG2 0.02 0.09 0.02 -0.04 1.46 1.56 3itmB1 LYS 633 HG3 0.05 0.06 -0.18 -0.04 1.46 1.35 3itmB1 LYS 633 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3itmB1 LYS 633 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 3itmB1 LYS 633 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 3itmB1 LYS 633 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3itmB1 ILE 634 H 0.16 0.34 -0.15 -0.55 8.25 8.05 3itmB1 ILE 634 HA 0.17 0.04 0.47 -0.75 4.18 4.11 3itmB1 ILE 634 HB 0.11 -0.10 0.08 -0.04 1.89 1.94 3itmB1 ILE 634 HG12 0.19 0.10 -0.02 -0.04 1.49 1.72 3itmB1 ILE 634 HG13 0.27 -0.00 -0.22 -0.04 1.21 1.22 3itmB1 ILE 634 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 3itmB1 ILE 634 HD13 0.11 -0.04 -0.18 -0.04 0.88 0.73 3itmB1 ASP 635 H 0.12 0.15 0.20 -0.55 8.40 8.32 3itmB1 ASP 635 HA 0.06 0.09 0.60 -0.75 4.63 4.63 3itmB1 ASP 635 HB2 0.11 0.12 0.16 -0.04 2.71 3.06 3itmB1 ASP 635 HB3 0.03 -0.05 0.14 -0.04 2.70 2.78 3itmB1 CYS 636 H 0.04 0.19 0.20 -0.55 8.50 8.38 3itmB1 CYS 636 HA 0.04 0.08 0.32 -0.75 4.58 4.28 3itmB1 CYS 636 HB2 0.01 0.04 0.14 -0.04 2.97 3.12 3itmB1 CYS 636 HB3 0.01 0.02 -0.05 -0.04 2.97 2.90 3itmB1 PRO 637 HA 0.05 0.10 0.60 -0.51 4.44 4.69 3itmB1 PRO 637 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 3itmB1 PRO 637 HB3 0.10 0.08 0.06 -0.04 2.02 2.22 3itmB1 PRO 637 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 3itmB1 PRO 637 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 3itmB1 PRO 637 HD2 0.03 -0.02 0.14 -0.04 3.68 3.78 3itmB1 PRO 637 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 3itmB1 THR 638 H 0.04 0.08 -0.49 -0.55 8.28 7.35 3itmB1 THR 638 HA 0.01 0.31 0.38 -0.75 4.39 4.33 3itmB1 THR 638 HB -0.01 0.13 -0.00 -0.04 4.32 4.40 3itmB1 THR 638 HG23 -0.08 0.03 -0.53 -0.04 1.22 0.59 3itmB1 LEU 639 H 0.04 0.53 -0.09 -0.55 8.37 8.31 3itmB1 LEU 639 HA 0.10 0.01 0.42 -0.75 4.35 4.13 3itmB1 LEU 639 HB2 0.06 0.07 0.04 -0.04 1.64 1.76 3itmB1 LEU 639 HB3 0.08 0.11 0.07 -0.04 1.64 1.85 3itmB1 LEU 639 HG 0.16 -0.02 -0.15 -0.04 1.64 1.59 3itmB1 LEU 639 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 3itmB1 LEU 639 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.86 3itmB1 ALA 640 H 0.10 0.43 -0.35 -0.55 8.40 8.03 3itmB1 ALA 640 HA 0.10 0.01 0.42 -0.75 4.34 4.11 3itmB1 ALA 640 HB3 0.09 0.02 0.09 -0.04 1.41 1.58 3itmB1 ARG 641 H 0.15 0.58 -0.06 -0.55 8.46 8.58 3itmB1 ARG 641 HA 0.01 -0.05 0.27 -0.75 4.34 3.82 3itmB1 ARG 641 HB2 0.01 0.23 0.21 -0.04 1.90 2.31 3itmB1 ARG 641 HB3 -0.08 -0.02 -0.04 -0.04 1.80 1.62 3itmB1 ARG 641 HG2 -0.38 -0.09 0.03 -0.04 1.67 1.20 3itmB1 ARG 641 HG3 0.08 0.06 0.10 -0.04 1.67 1.86 3itmB1 ARG 641 HD2 -0.08 0.49 0.10 -0.04 3.22 3.69 3itmB1 ARG 641 HD3 -0.18 -0.03 -0.01 -0.04 3.22 2.95 3itmB1 PHE 642 H 0.16 0.58 -0.15 -0.55 8.34 8.37 3itmB1 PHE 642 HA -0.06 0.05 0.37 -0.75 4.62 4.22 3itmB1 PHE 642 HB2 -0.09 0.15 0.16 -0.04 3.15 3.33 3itmB1 PHE 642 HB3 -0.03 0.01 0.17 -0.04 3.06 3.16 3itmB1 PHE 642 HD2 -0.04 0.08 -0.06 -0.04 7.28 7.22 3itmB1 PHE 642 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 3itmB1 PHE 642 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 3itmB1 CYS 643 H 0.16 0.59 -0.12 -0.55 8.50 8.59 3itmB1 CYS 643 HA -0.18 0.00 0.49 -0.75 4.58 4.14 3itmB1 CYS 643 HB2 0.24 -0.05 0.11 -0.04 2.97 3.23 3itmB1 CYS 643 HB3 0.12 0.19 0.21 -0.04 2.97 3.45 3itmB1 LEU 644 H -0.05 0.69 -0.07 -0.55 8.37 8.39 3itmB1 LEU 644 HA -0.20 -0.05 0.52 -0.75 4.35 3.86 3itmB1 LEU 644 HB2 -0.01 0.22 0.14 -0.04 1.64 1.95 3itmB1 LEU 644 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.52 3itmB1 LEU 644 HG -0.04 -0.01 -0.00 -0.04 1.64 1.54 3itmB1 LEU 644 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3itmB1 LEU 644 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 3itmB1 MET 645 H -0.18 0.57 -0.23 -0.55 8.47 8.08 3itmB1 MET 645 HA -0.16 0.01 0.43 -0.75 4.52 4.04 3itmB1 MET 645 HB2 -0.14 0.18 0.15 -0.04 2.15 2.30 3itmB1 MET 645 HB3 -0.25 0.08 0.18 -0.04 2.03 2.00 3itmB1 MET 645 HG2 -0.10 -0.00 0.01 -0.04 2.63 2.49 3itmB1 MET 645 HG3 -0.13 -0.03 -0.00 -0.04 2.56 2.35 3itmB1 MET 645 HE3 -0.11 0.00 -0.04 -0.04 2.10 1.91 3itmB1 VAL 646 H -0.44 0.53 -0.00 -0.55 8.24 7.78 3itmB1 VAL 646 HA -0.22 0.05 0.37 -0.75 4.13 3.57 3itmB1 VAL 646 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 3itmB1 VAL 646 HG13 -0.70 0.06 0.03 -0.04 0.97 0.32 3itmB1 VAL 646 HG23 -0.24 0.06 0.03 -0.04 0.95 0.75 3itmB1 LYS 647 H -0.54 0.50 -0.12 -0.55 8.42 7.71 3itmB1 LYS 647 HA -0.91 -0.03 0.40 -0.75 4.32 3.03 3itmB1 LYS 647 HB2 -1.30 0.03 0.14 -0.04 1.87 0.70 3itmB1 LYS 647 HB3 -0.56 0.16 0.15 -0.04 1.79 1.50 3itmB1 LYS 647 HG2 -0.58 0.04 -0.10 -0.04 1.46 0.78 3itmB1 LYS 647 HG3 -2.32 -0.08 0.06 -0.04 1.46 -0.93 3itmB1 LYS 647 HD2 -0.49 -0.07 -0.01 -0.04 1.69 1.07 3itmB1 LYS 647 HD3 -0.46 0.01 0.00 -0.04 1.68 1.19 3itmB1 LYS 647 HE2 -0.15 -0.06 -0.01 -0.04 2.99 2.73 3itmB1 LYS 647 HE3 -0.22 0.08 -0.05 -0.04 2.99 2.75 3itmB1 LYS 648 H -0.24 0.37 -0.43 -0.55 8.42 7.57 3itmB1 LYS 648 HA -0.10 -0.03 0.31 -0.75 4.32 3.75 3itmB1 LYS 648 HB2 -0.13 -0.03 0.12 -0.04 1.87 1.79 3itmB1 LYS 648 HB3 -0.14 0.18 0.17 -0.04 1.79 1.96 3itmB1 LYS 648 HG2 -0.06 0.01 0.05 -0.04 1.46 1.42 3itmB1 LYS 648 HG3 -0.07 -0.10 0.04 -0.04 1.46 1.28 3itmB1 LYS 648 HD2 -0.10 0.05 0.01 -0.04 1.69 1.60 3itmB1 LYS 648 HD3 -0.07 0.01 -0.10 -0.04 1.68 1.47 3itmB1 LYS 648 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 3itmB1 LYS 648 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.84 3itmB1 GLY 649 H -0.11 0.34 -0.37 -0.55 8.43 7.74 3itmB1 GLY 649 HA2 -0.07 0.02 0.53 -0.51 4.01 3.98 3itmB1 GLY 649 HA3 -0.13 -0.05 0.33 -0.51 4.01 3.64 3itmB1 TYR 650 H 0.11 0.24 -0.16 -0.55 8.29 7.92 3itmB1 TYR 650 HA 0.08 0.01 0.70 -0.75 4.56 4.59 3itmB1 TYR 650 HB2 0.13 0.15 0.21 -0.04 3.06 3.51 3itmB1 TYR 650 HB3 0.15 0.11 0.12 -0.04 2.98 3.32 3itmB1 TYR 650 HD2 0.17 0.14 0.01 -0.04 7.15 7.43 3itmB1 TYR 650 HE2 0.21 0.04 -0.16 -0.04 6.85 6.90 3itmB1 ARG 651 H 0.13 0.14 0.26 -0.55 8.46 8.44 3itmB1 ARG 651 HA 0.08 0.12 0.73 -0.75 4.34 4.51 3itmB1 ARG 651 HB2 0.12 0.06 0.15 -0.04 1.90 2.20 3itmB1 ARG 651 HB3 0.08 -0.13 0.16 -0.04 1.80 1.88 3itmB1 ARG 651 HG2 0.03 0.04 0.08 -0.04 1.67 1.79 3itmB1 ARG 651 HG3 0.04 0.09 0.14 -0.04 1.67 1.91 3itmB1 ARG 651 HD2 0.04 -0.05 0.07 -0.04 3.22 3.24 3itmB1 ARG 651 HD3 0.02 -0.04 0.06 -0.04 3.22 3.21 3itmB1 ASP 652 H 0.08 0.11 0.02 -0.55 8.40 8.06 3itmB1 ASP 652 HA 0.10 0.15 0.87 -0.75 4.63 5.00 3itmB1 ASP 652 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 3itmB1 ASP 652 HB3 0.07 0.03 -0.06 -0.04 2.70 2.70 3itmB1 PRO 653 HA 0.06 0.17 0.55 -0.51 4.44 4.71 3itmB1 PRO 653 HB2 0.12 -0.06 0.04 -0.04 2.28 2.34 3itmB1 PRO 653 HB3 0.10 0.10 0.07 -0.04 2.02 2.24 3itmB1 PRO 653 HG2 0.12 -0.20 -0.38 -0.04 2.03 1.53 3itmB1 PRO 653 HG3 0.18 0.13 -0.07 -0.04 2.03 2.23 3itmB1 PRO 653 HD2 0.14 0.23 -0.42 -0.04 3.68 3.59 3itmB1 PRO 653 HD3 0.12 0.05 -0.14 -0.04 3.65 3.63 3itmB1 PRO 654 HA 0.06 0.06 0.40 -0.51 4.44 4.45 3itmB1 PRO 654 HB2 0.09 0.18 0.05 -0.04 2.28 2.56 3itmB1 PRO 654 HB3 0.07 -0.03 0.08 -0.04 2.02 2.09 3itmB1 PRO 654 HG2 0.06 0.08 -0.47 -0.04 2.03 1.66 3itmB1 PRO 654 HG3 0.06 0.02 -0.01 -0.04 2.03 2.06 3itmB1 PRO 654 HD2 0.07 0.09 0.20 -0.04 3.68 3.99 3itmB1 PRO 654 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 3itmB1 TYR 655 H 0.13 0.02 -0.38 -0.55 8.29 7.50 3itmB1 TYR 655 HA -0.07 0.22 0.91 -0.75 4.56 4.86 3itmB1 TYR 655 HB2 -0.09 -0.00 -0.32 -0.04 3.06 2.61 3itmB1 TYR 655 HB3 -0.17 -0.02 0.01 -0.04 2.98 2.76 3itmB1 TYR 655 HD2 -0.86 0.00 -0.07 -0.04 7.15 6.18 3itmB1 TYR 655 HE2 -0.42 0.05 -0.03 -0.04 6.85 6.41 3itmB1 HIS 656 H 0.06 0.10 -0.02 -0.55 8.41 8.00 3itmB1 HIS 656 HA -0.53 0.09 0.51 -0.75 4.63 3.95 3itmB1 HIS 656 HB2 -0.25 -0.01 0.16 -0.04 3.26 3.12 3itmB1 HIS 656 HB3 -0.25 0.02 0.21 -0.04 3.20 3.14 3itmB1 HIS 656 HD2 -0.30 -0.06 0.00 -0.04 6.97 6.56 3itmB1 HIS 656 HE1 -0.04 0.37 0.09 -0.04 7.75 8.13 3itmB1 ASN 657 H -0.16 0.51 -0.04 -0.55 8.53 8.29 3itmB1 ASN 657 HA 0.15 0.36 0.81 -0.75 4.76 5.34 3itmB1 ASN 657 HB2 0.08 -0.13 0.21 -0.04 2.88 2.99 3itmB1 ASN 657 HB3 0.06 0.17 -0.16 -0.04 2.79 2.82 3itmB1 ASN 657 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.94 3itmB1 ASN 657 HD22 0.03 0.31 -0.19 -0.04 7.74 7.85 3itmB1 TRP 658 H 0.13 0.28 0.18 -0.55 7.97 8.01 3itmB1 TRP 658 HA -0.80 0.13 0.38 -0.75 4.62 3.57 3itmB1 TRP 658 HB2 -0.09 0.22 0.21 -0.04 3.23 3.54 3itmB1 TRP 658 HB3 -0.08 -0.03 0.20 -0.04 3.23 3.28 3itmB1 TRP 658 HD1 -0.08 -0.01 -0.03 -0.04 7.22 7.06 3itmB1 TRP 658 HE1 -0.15 -0.06 -0.06 -0.04 10.20 9.89 3itmB1 TRP 658 HE3 -0.32 0.09 0.04 -0.04 7.59 7.36 3itmB1 TRP 658 HZ2 0.12 -0.01 -0.12 -0.04 7.44 7.38 3itmB1 TRP 658 HZ3 0.11 0.16 -0.01 -0.04 7.13 7.35 3itmB1 TRP 658 HH2 0.13 -0.02 -0.02 -0.04 7.19 7.24 3itmB1 MET 659 H -0.05 0.15 0.01 -0.55 8.47 8.04 3itmB1 MET 659 HA -0.32 0.03 0.43 -0.75 4.52 3.91 3itmB1 MET 659 HB2 -0.07 0.03 0.07 -0.04 2.15 2.15 3itmB1 MET 659 HB3 -0.07 0.05 -0.02 -0.04 2.03 1.95 3itmB1 MET 659 HG2 0.02 -0.04 0.09 -0.04 2.63 2.66 3itmB1 MET 659 HG3 -0.01 0.07 0.05 -0.04 2.56 2.63 3itmB1 MET 659 HE3 0.02 0.04 0.01 -0.04 2.10 2.14 3itmB1 HIS 660 H -0.18 0.13 -0.37 -0.55 8.41 7.45 3itmB1 HIS 660 HA -0.29 0.02 0.54 -0.75 4.63 4.14 3itmB1 HIS 660 HB2 -0.70 0.10 0.16 -0.04 3.26 2.78 3itmB1 HIS 660 HB3 -0.42 0.05 0.27 -0.04 3.20 3.06 3itmB1 HIS 660 HD2 -0.16 -0.00 -0.08 -0.04 6.97 6.68 3itmB1 HIS 660 HE1 0.06 0.18 0.06 -0.04 7.75 8.00 3itmB1 ALA 661 H -0.45 0.51 0.02 -0.55 8.40 7.93 3itmB1 ALA 661 HA -0.32 0.03 0.45 -0.75 4.34 3.74 3itmB1 ALA 661 HB3 -0.46 0.04 0.16 -0.04 1.41 1.11 3itmB1 PHE 662 H -0.97 0.86 -0.00 -0.55 8.34 7.67 3itmB1 PHE 662 HA -0.72 -0.02 0.33 -0.75 4.62 3.46 3itmB1 PHE 662 HB2 -1.46 -0.03 0.03 -0.04 3.15 1.66 3itmB1 PHE 662 HB3 -0.72 0.07 0.13 -0.04 3.06 2.50 3itmB1 PHE 662 HD2 -0.11 0.03 -0.08 -0.04 7.28 7.08 3itmB1 PHE 662 HE2 0.10 0.05 -0.06 -0.04 7.38 7.43 3itmB1 PHE 662 HZ 0.22 -0.02 -0.06 -0.04 7.32 7.42 3itmB1 SER 663 H -0.30 0.64 -0.20 -0.55 8.46 8.04 3itmB1 SER 663 HA -0.44 -0.03 0.35 -0.75 4.49 3.61 3itmB1 SER 663 HB2 -0.10 -0.10 0.04 -0.04 3.95 3.75 3itmB1 SER 663 HB3 -0.10 0.00 0.03 -0.04 3.93 3.82 3itmB1 VAL 664 H -0.37 0.59 -0.18 -0.55 8.24 7.72 3itmB1 VAL 664 HA -0.12 0.14 0.58 -0.75 4.13 3.97 3itmB1 VAL 664 HB -0.28 0.13 0.15 -0.04 2.12 2.08 3itmB1 VAL 664 HG13 -0.23 -0.07 -0.22 -0.04 0.97 0.41 3itmB1 VAL 664 HG23 -0.40 0.10 -0.01 -0.04 0.95 0.60 3itmB1 SER 665 H -0.31 0.76 -0.10 -0.55 8.46 8.27 3itmB1 SER 665 HA -0.35 -0.03 0.35 -0.75 4.49 3.70 3itmB1 SER 665 HB2 -0.36 0.22 0.19 -0.04 3.95 3.97 3itmB1 SER 665 HB3 -0.53 -0.11 -0.02 -0.04 3.93 3.23 3itmB1 HIS 666 H -0.30 0.61 -0.16 -0.55 8.41 8.01 3itmB1 HIS 666 HA -0.04 -0.04 0.33 -0.75 4.63 4.13 3itmB1 HIS 666 HB2 -0.69 -0.01 0.06 -0.04 3.26 2.59 3itmB1 HIS 666 HB3 -0.34 0.14 0.12 -0.04 3.20 3.07 3itmB1 HIS 666 HD2 -0.60 -0.07 0.00 -0.04 6.97 6.26 3itmB1 HIS 666 HE1 0.19 0.11 -0.10 -0.04 7.75 7.90 3itmB1 PHE 667 H 0.11 0.48 -0.36 -0.55 8.34 8.02 3itmB1 PHE 667 HA -0.09 0.02 0.50 -0.75 4.62 4.30 3itmB1 PHE 667 HB2 -0.01 0.11 0.17 -0.04 3.15 3.38 3itmB1 PHE 667 HB3 -0.04 0.15 0.17 -0.04 3.06 3.31 3itmB1 PHE 667 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 3itmB1 PHE 667 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 3itmB1 PHE 667 HZ -0.07 -0.04 -0.04 -0.04 7.32 7.13 3itmB1 CYS 668 H 0.07 0.48 -0.29 -0.55 8.50 8.21 3itmB1 CYS 668 HA 0.05 0.02 0.42 -0.75 4.58 4.31 3itmB1 CYS 668 HB2 0.06 0.04 0.03 -0.04 2.97 3.06 3itmB1 CYS 668 HB3 0.12 0.25 0.17 -0.04 2.97 3.47 3itmB1 TYR 669 H 0.24 0.46 -0.12 -0.55 8.29 8.32 3itmB1 TYR 669 HA 0.07 -0.04 0.47 -0.75 4.56 4.30 3itmB1 TYR 669 HB2 0.20 -0.05 0.09 -0.04 3.06 3.26 3itmB1 TYR 669 HB3 -0.13 0.27 0.21 -0.04 2.98 3.29 3itmB1 TYR 669 HD2 -0.25 0.09 -0.02 -0.04 7.15 6.93 3itmB1 TYR 669 HE2 0.00 -0.00 -0.16 -0.04 6.85 6.65 3itmB1 LEU 670 H -0.26 0.49 -0.23 -0.55 8.37 7.83 3itmB1 LEU 670 HA -0.52 -0.00 0.23 -0.75 4.35 3.30 3itmB1 LEU 670 HB2 -0.48 0.13 0.14 -0.04 1.64 1.39 3itmB1 LEU 670 HB3 -0.40 -0.08 -0.10 -0.04 1.64 1.02 3itmB1 LEU 670 HG -0.62 0.11 -0.05 -0.04 1.64 1.04 3itmB1 LEU 670 HD13 0.19 -0.01 -0.18 -0.04 0.93 0.90 3itmB1 LEU 670 HD23 -0.26 0.03 -0.23 -0.04 0.89 0.39 3itmB1 LEU 671 H -0.33 0.60 -0.21 -0.55 8.37 7.88 3itmB1 LEU 671 HA -0.21 0.02 0.58 -0.75 4.35 3.98 3itmB1 LEU 671 HB2 -0.14 0.07 0.09 -0.04 1.64 1.62 3itmB1 LEU 671 HB3 -0.27 -0.08 0.02 -0.04 1.64 1.27 3itmB1 LEU 671 HG -0.54 0.32 0.06 -0.04 1.64 1.44 3itmB1 LEU 671 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3itmB1 LEU 671 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.57 3itmB1 TYR 672 H -0.01 0.62 -0.10 -0.55 8.29 8.25 3itmB1 TYR 672 HA -0.11 -0.18 0.37 -0.75 4.56 3.89 3itmB1 TYR 672 HB2 0.00 -0.01 0.13 -0.04 3.06 3.14 3itmB1 TYR 672 HB3 -0.16 0.24 0.26 -0.04 2.98 3.28 3itmB1 TYR 672 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.93 3itmB1 TYR 672 HE2 -0.11 0.02 -0.00 -0.04 6.85 6.71 3itmB1 LYS 673 H -0.27 0.61 -0.17 -0.55 8.42 8.03 3itmB1 LYS 673 HA -0.27 -0.01 0.32 -0.75 4.32 3.61 3itmB1 LYS 673 HB2 -0.47 0.12 0.12 -0.04 1.87 1.60 3itmB1 LYS 673 HB3 -0.30 -0.05 0.04 -0.04 1.79 1.44 3itmB1 LYS 673 HG2 -0.67 0.18 0.05 -0.04 1.46 0.98 3itmB1 LYS 673 HG3 -1.22 -0.05 -0.06 -0.04 1.46 0.08 3itmB1 LYS 673 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 3itmB1 LYS 673 HD3 -0.13 -0.04 -0.08 -0.04 1.68 1.39 3itmB1 LYS 673 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.78 3itmB1 LYS 673 HE3 -0.16 0.04 0.02 -0.04 2.99 2.84 3itmB1 ASN 674 H -0.35 0.53 -0.07 -0.55 8.53 8.09 3itmB1 ASN 674 HA -0.24 0.10 0.57 -0.75 4.76 4.44 3itmB1 ASN 674 HB2 -0.51 0.20 0.16 -0.04 2.88 2.68 3itmB1 ASN 674 HB3 -0.33 -0.06 0.03 -0.04 2.79 2.39 3itmB1 ASN 674 HD21 -0.64 0.24 0.07 -0.04 7.03 6.66 3itmB1 ASN 674 HD22 -0.75 0.50 0.19 -0.04 7.74 7.65 3itmB1 LEU 675 H -0.25 0.63 0.02 -0.55 8.37 8.23 3itmB1 LEU 675 HA -0.10 0.15 0.88 -0.75 4.35 4.52 3itmB1 LEU 675 HB2 -0.54 0.02 -0.06 -0.04 1.64 1.02 3itmB1 LEU 675 HB3 -0.66 -0.03 0.05 -0.04 1.64 0.95 3itmB1 LEU 675 HG -0.21 0.01 -0.01 -0.04 1.64 1.39 3itmB1 LEU 675 HD13 -0.79 -0.01 -0.05 -0.04 0.93 0.04 3itmB1 LEU 675 HD23 -0.01 0.01 -0.32 -0.04 0.89 0.53 3itmB1 GLU 676 H -0.23 0.23 -0.28 -0.55 8.60 7.77 3itmB1 GLU 676 HA -0.27 0.10 0.38 -0.75 4.29 3.75 3itmB1 GLU 676 HB2 0.08 0.24 0.00 -0.04 2.09 2.37 3itmB1 GLU 676 HB3 -0.02 -0.13 0.17 -0.04 1.99 1.97 3itmB1 GLU 676 HG2 -0.11 -0.02 0.01 -0.04 2.34 2.18 3itmB1 GLU 676 HG3 -0.10 0.09 -0.24 -0.04 2.34 2.06 3itmB1 LEU 677 H -0.26 0.32 0.10 -0.55 8.37 7.98 3itmB1 LEU 677 HA 0.08 0.17 0.28 -0.75 4.35 4.13 3itmB1 LEU 677 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 3itmB1 LEU 677 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.59 3itmB1 LEU 677 HG -0.22 0.13 -0.28 -0.04 1.64 1.22 3itmB1 LEU 677 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3itmB1 LEU 677 HD23 -0.35 0.02 -0.13 -0.04 0.89 0.39 3itmB1 THR 678 H -0.13 0.14 -0.23 -0.55 8.28 7.51 3itmB1 THR 678 HA 0.13 0.11 0.33 -0.75 4.39 4.21 3itmB1 THR 678 HB 0.05 0.01 0.06 -0.04 4.32 4.40 3itmB1 THR 678 HG23 0.13 -0.01 0.01 -0.04 1.22 1.31 3itmB1 ASN 679 H 0.10 0.36 -0.44 -0.55 8.53 8.00 3itmB1 ASN 679 HA -0.04 0.07 0.64 -0.75 4.76 4.68 3itmB1 ASN 679 HB2 -0.13 0.23 0.08 -0.04 2.88 3.02 3itmB1 ASN 679 HB3 -0.28 -0.04 0.13 -0.04 2.79 2.56 3itmB1 ASN 679 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.94 3itmB1 ASN 679 HD22 -0.01 0.07 0.05 -0.04 7.74 7.82 3itmB1 TYR 680 H 0.26 0.58 -0.26 -0.55 8.29 8.32 3itmB1 TYR 680 HA 0.18 0.15 0.97 -0.75 4.56 5.11 3itmB1 TYR 680 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 3itmB1 TYR 680 HB3 -0.22 -0.09 -0.03 -0.04 2.98 2.60 3itmB1 TYR 680 HD2 -0.16 -0.04 -0.03 -0.04 7.15 6.88 3itmB1 TYR 680 HE2 -0.04 0.13 0.03 -0.04 6.85 6.93 3itmB1 LEU 681 H 0.22 0.49 0.21 -0.55 8.37 8.74 3itmB1 LEU 681 HA 0.22 0.20 0.94 -0.75 4.35 4.96 3itmB1 LEU 681 HB2 0.20 0.01 -0.07 -0.04 1.64 1.73 3itmB1 LEU 681 HB3 0.23 -0.15 0.06 -0.04 1.64 1.74 3itmB1 LEU 681 HG 0.07 0.02 -0.38 -0.04 1.64 1.31 3itmB1 LEU 681 HD13 0.10 0.00 -0.13 -0.04 0.93 0.86 3itmB1 LEU 681 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.90 3itmB1 GLU 682 H 0.32 0.07 0.13 -0.55 8.60 8.58 3itmB1 GLU 682 HA 0.18 0.28 0.62 -0.75 4.29 4.61 3itmB1 GLU 682 HB2 0.16 -0.06 0.10 -0.04 2.09 2.25 3itmB1 GLU 682 HB3 0.14 -0.16 0.09 -0.04 1.99 2.03 3itmB1 GLU 682 HG2 0.09 0.04 0.05 -0.04 2.34 2.48 3itmB1 GLU 682 HG3 0.16 0.11 -0.02 -0.04 2.34 2.55 3itmB1 ASP 683 H 0.18 0.22 0.17 -0.55 8.40 8.42 3itmB1 ASP 683 HA 0.38 0.14 0.37 -0.75 4.63 4.76 3itmB1 ASP 683 HB2 0.21 -0.04 0.15 -0.04 2.71 2.99 3itmB1 ASP 683 HB3 0.38 0.05 0.00 -0.04 2.70 3.09 3itmB1 ILE 684 H 0.21 0.10 -0.10 -0.55 8.25 7.90 3itmB1 ILE 684 HA 0.21 0.11 0.34 -0.75 4.18 4.08 3itmB1 ILE 684 HB 0.12 0.02 0.07 -0.04 1.89 2.05 3itmB1 ILE 684 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 3itmB1 ILE 684 HG13 0.07 0.01 0.04 -0.04 1.21 1.29 3itmB1 ILE 684 HG23 0.08 0.00 -0.10 -0.04 0.93 0.87 3itmB1 ILE 684 HD13 -0.03 0.03 0.01 -0.04 0.88 0.84 3itmB1 GLU 685 H 0.18 0.04 -0.50 -0.55 8.60 7.77 3itmB1 GLU 685 HA 0.11 0.08 0.39 -0.75 4.29 4.12 3itmB1 GLU 685 HB2 0.22 -0.01 0.11 -0.04 2.09 2.37 3itmB1 GLU 685 HB3 0.19 0.09 -0.05 -0.04 1.99 2.17 3itmB1 GLU 685 HG2 0.14 0.07 -0.03 -0.04 2.34 2.48 3itmB1 GLU 685 HG3 0.12 -0.08 -0.08 -0.04 2.34 2.26 3itmB1 ILE 686 H 0.26 0.49 -0.15 -0.55 8.25 8.29 3itmB1 ILE 686 HA 0.24 0.06 0.40 -0.75 4.18 4.12 3itmB1 ILE 686 HB 0.56 0.07 0.09 -0.04 1.89 2.58 3itmB1 ILE 686 HG12 0.25 -0.01 -0.09 -0.04 1.49 1.60 3itmB1 ILE 686 HG13 0.27 0.12 -0.06 -0.04 1.21 1.50 3itmB1 ILE 686 HG23 0.45 -0.00 -0.11 -0.04 0.93 1.23 3itmB1 ILE 686 HD13 0.33 0.01 -0.25 -0.04 0.88 0.92 3itmB1 PHE 687 H 0.16 0.63 -0.09 -0.55 8.34 8.49 3itmB1 PHE 687 HA -0.37 0.01 0.38 -0.75 4.62 3.88 3itmB1 PHE 687 HB2 -0.70 0.08 0.07 -0.04 3.15 2.57 3itmB1 PHE 687 HB3 -0.20 0.06 0.03 -0.04 3.06 2.91 3itmB1 PHE 687 HD2 -0.29 -0.02 0.00 -0.04 7.28 6.93 3itmB1 PHE 687 HE2 0.09 0.01 -0.07 -0.04 7.38 7.36 3itmB1 PHE 687 HZ 0.00 0.01 -0.10 -0.04 7.32 7.20 3itmB1 ALA 688 H 0.05 0.50 -0.31 -0.55 8.40 8.09 3itmB1 ALA 688 HA -0.17 0.03 0.49 -0.75 4.34 3.93 3itmB1 ALA 688 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 3itmB1 LEU 689 H 0.13 0.46 -0.27 -0.55 8.37 8.13 3itmB1 LEU 689 HA 0.07 0.02 0.23 -0.75 4.35 3.91 3itmB1 LEU 689 HB2 0.12 0.02 0.09 -0.04 1.64 1.82 3itmB1 LEU 689 HB3 0.18 0.15 0.20 -0.04 1.64 2.13 3itmB1 LEU 689 HG 0.10 -0.02 -0.20 -0.04 1.64 1.48 3itmB1 LEU 689 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 3itmB1 LEU 689 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 3itmB1 PHE 690 H 0.31 0.54 -0.12 -0.55 8.34 8.51 3itmB1 PHE 690 HA 0.12 0.04 0.23 -0.75 4.62 4.26 3itmB1 PHE 690 HB2 0.23 0.05 0.04 -0.04 3.15 3.43 3itmB1 PHE 690 HB3 0.22 0.08 0.06 -0.04 3.06 3.39 3itmB1 PHE 690 HD2 0.22 0.00 -0.16 -0.04 7.28 7.30 3itmB1 PHE 690 HE2 0.20 0.00 -0.06 -0.04 7.38 7.48 3itmB1 PHE 690 HZ 0.16 0.01 -0.03 -0.04 7.32 7.42 3itmB1 ILE 691 H 0.16 0.42 -0.32 -0.55 8.25 7.97 3itmB1 ILE 691 HA 0.25 0.01 0.27 -0.75 4.18 3.96 3itmB1 ILE 691 HB -0.02 0.07 0.12 -0.04 1.89 2.02 3itmB1 ILE 691 HG12 -0.33 0.29 0.08 -0.04 1.49 1.48 3itmB1 ILE 691 HG13 -0.28 -0.07 -0.03 -0.04 1.21 0.79 3itmB1 ILE 691 HG23 0.20 -0.02 -0.13 -0.04 0.93 0.94 3itmB1 ILE 691 HD13 0.33 -0.02 -0.07 -0.04 0.88 1.08 3itmB1 SER 692 H 0.08 0.61 -0.28 -0.55 8.46 8.32 3itmB1 SER 692 HA 0.14 -0.05 0.41 -0.75 4.49 4.24 3itmB1 SER 692 HB2 0.05 0.22 0.17 -0.04 3.95 4.35 3itmB1 SER 692 HB3 0.07 -0.07 -0.08 -0.04 3.93 3.80 3itmB1 CYS 693 H -0.00 0.64 -0.14 -0.55 8.50 8.45 3itmB1 CYS 693 HA -0.08 -0.02 0.28 -0.75 4.58 4.01 3itmB1 CYS 693 HB2 -0.27 0.17 0.16 -0.04 2.97 2.99 3itmB1 CYS 693 HB3 -0.18 -0.08 -0.16 -0.04 2.97 2.51 3itmB1 MET 694 H 0.01 0.40 -0.30 -0.55 8.47 8.03 3itmB1 MET 694 HA 0.11 -0.00 0.22 -0.75 4.52 4.10 3itmB1 MET 694 HB2 0.25 0.23 0.15 -0.04 2.15 2.73 3itmB1 MET 694 HB3 0.39 -0.07 -0.01 -0.04 2.03 2.30 3itmB1 MET 694 HG2 0.20 -0.05 -0.00 -0.04 2.63 2.74 3itmB1 MET 694 HG3 -0.12 0.15 0.04 -0.04 2.56 2.60 3itmB1 MET 694 HE3 0.36 -0.01 -0.00 -0.04 2.10 2.41 3itmB1 CYS 695 H 0.23 0.42 -0.31 -0.55 8.50 8.29 3itmB1 CYS 695 HA 0.25 0.12 0.45 -0.75 4.58 4.65 3itmB1 CYS 695 HB2 0.20 0.07 0.05 -0.04 2.97 3.25 3itmB1 CYS 695 HB3 0.16 -0.10 0.07 -0.04 2.97 3.06 3itmB1 HIS 696 H 0.35 0.47 -0.15 -0.55 8.41 8.54 3itmB1 HIS 696 HA 0.03 -0.05 0.03 -0.75 4.63 3.88 3itmB1 HIS 696 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.28 3itmB1 HIS 696 HB3 0.04 0.16 0.02 -0.04 3.20 3.38 3itmB1 HIS 696 HD2 0.07 -0.10 -0.13 -0.04 6.97 6.77 3itmB1 HIS 696 HE1 -0.23 0.00 0.00 -0.04 7.75 7.48 3itmB1 ASP 697 H -0.17 0.21 -0.33 -0.55 8.40 7.57 3itmB1 ASP 697 HA -0.37 0.17 1.07 -0.75 4.63 4.75 3itmB1 ASP 697 HB2 0.08 0.06 0.00 -0.04 2.71 2.81 3itmB1 ASP 697 HB3 0.18 0.04 0.20 -0.04 2.70 3.07 3itmB1 LEU 698 H 0.00 0.41 -0.13 -0.55 8.37 8.11 3itmB1 LEU 698 HA -0.61 0.13 0.39 -0.75 4.35 3.50 3itmB1 LEU 698 HB2 0.03 -0.09 0.16 -0.04 1.64 1.69 3itmB1 LEU 698 HB3 -0.14 0.05 0.01 -0.04 1.64 1.51 3itmB1 LEU 698 HG -0.22 -0.01 0.09 -0.04 1.64 1.46 3itmB1 LEU 698 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 3itmB1 LEU 698 HD23 -0.62 0.02 -0.06 -0.04 0.89 0.19 3itmB1 ASP 699 H 0.79 0.00 -0.34 -0.55 8.40 8.31 3itmB1 ASP 699 HA -0.02 0.34 0.82 -0.75 4.63 5.02 3itmB1 ASP 699 HB2 -0.16 0.06 -0.25 -0.04 2.71 2.32 3itmB1 ASP 699 HB3 -0.67 -0.17 0.03 -0.04 2.70 1.85 3itmB1 HIS 700 H 0.25 0.53 -0.32 -0.55 8.41 8.33 3itmB1 HIS 700 HA 0.12 -0.08 0.72 -0.75 4.63 4.64 3itmB1 HIS 700 HB2 0.01 -0.06 0.20 -0.04 3.26 3.38 3itmB1 HIS 700 HB3 0.06 0.20 0.20 -0.04 3.20 3.62 3itmB1 HIS 700 HD2 -0.03 0.06 -0.28 -0.04 6.97 6.67 3itmB1 HIS 700 HE1 -0.36 0.27 0.03 -0.04 7.75 7.65 3itmB1 ARG 701 H -0.54 -0.04 0.25 -0.55 8.46 7.58 3itmB1 ARG 701 HA -0.09 0.34 0.97 -0.75 4.34 4.80 3itmB1 ARG 701 HB2 -0.18 -0.07 0.15 -0.04 1.90 1.75 3itmB1 ARG 701 HB3 -0.12 -0.00 0.06 -0.04 1.80 1.70 3itmB1 ARG 701 HG2 -0.08 0.08 -0.09 -0.04 1.67 1.54 3itmB1 ARG 701 HG3 -0.13 0.18 -0.25 -0.04 1.67 1.44 3itmB1 ARG 701 HD2 -0.12 -0.05 0.02 -0.04 3.22 3.02 3itmB1 ARG 701 HD3 -0.09 0.00 0.00 -0.04 3.22 3.10 3itmB1 GLY 702 H -0.66 -0.01 0.13 -0.55 8.43 7.33 3itmB1 GLY 702 HA2 -0.08 0.06 0.27 -0.51 4.01 3.76 3itmB1 GLY 702 HA3 -0.02 0.20 0.50 -0.51 4.01 4.18 3itmB1 THR 703 H -0.15 -0.02 -0.35 -0.55 8.28 7.20 3itmB1 THR 703 HA -0.06 0.16 0.63 -0.75 4.39 4.36 3itmB1 THR 703 HB -0.10 -0.10 0.16 -0.04 4.32 4.25 3itmB1 THR 703 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 3itmB1 ASN 704 H -0.03 0.33 0.06 -0.55 8.53 8.35 3itmB1 ASN 704 HA -0.07 0.08 0.83 -0.75 4.76 4.85 3itmB1 ASN 704 HB2 -0.10 -0.06 0.03 -0.04 2.88 2.71 3itmB1 ASN 704 HB3 -0.05 0.11 -0.02 -0.04 2.79 2.79 3itmB1 ASN 704 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 3itmB1 ASN 704 HD22 -0.14 -0.06 0.03 -0.04 7.74 7.53 3itmB1 ASN 705 H -0.07 0.13 0.11 -0.55 8.53 8.14 3itmB1 ASN 705 HA -0.12 0.30 0.93 -0.75 4.76 5.12 3itmB1 ASN 705 HB2 -0.06 0.02 -0.13 -0.04 2.88 2.68 3itmB1 ASN 705 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.79 3itmB1 ASN 705 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 3itmB1 ASN 705 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.62 3itmB1 SER 706 H -0.17 0.27 0.02 -0.55 8.46 8.03 3itmB1 SER 706 HA -0.05 0.28 1.00 -0.75 4.49 4.96 3itmB1 SER 706 HB2 -0.01 0.08 -0.11 -0.04 3.95 3.87 3itmB1 SER 706 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 3itmB1 PHE 707 H 0.19 0.19 0.18 -0.55 8.34 8.35 3itmB1 PHE 707 HA -0.02 0.22 0.90 -0.75 4.62 4.96 3itmB1 PHE 707 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 3itmB1 PHE 707 HB3 -0.02 0.04 0.04 -0.04 3.06 3.08 3itmB1 PHE 707 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.19 3itmB1 PHE 707 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 3itmB1 PHE 707 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 3itmB1 GLN 708 H 0.08 0.04 0.02 -0.55 8.47 8.07 3itmB1 GLN 708 HA 0.07 0.17 0.23 -0.75 4.36 4.08 3itmB1 GLN 708 HB2 0.05 -0.05 -0.01 -0.04 2.15 2.10 3itmB1 GLN 708 HB3 0.04 0.13 0.05 -0.04 2.02 2.19 3itmB1 GLN 708 HG2 0.08 -0.04 0.08 -0.04 2.40 2.48 3itmB1 GLN 708 HG3 0.06 -0.08 0.09 -0.04 2.39 2.41 3itmB1 GLN 708 HE21 0.04 0.08 0.01 -0.04 6.97 7.06 3itmB1 GLN 708 HE22 0.06 -0.04 0.03 -0.04 7.69 7.70 3itmB1 VAL 709 H 0.03 0.00 -0.18 -0.55 8.24 7.54 3itmB1 VAL 709 HA 0.04 0.26 0.70 -0.75 4.13 4.37 3itmB1 VAL 709 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 3itmB1 VAL 709 HG13 0.08 0.06 -0.27 -0.04 0.97 0.80 3itmB1 VAL 709 HG23 0.07 0.00 -0.16 -0.04 0.95 0.82 3itmB1 ALA 710 H -0.01 -0.00 -0.25 -0.55 8.40 7.60 3itmB1 ALA 710 HA -0.03 0.11 0.08 -0.75 4.34 3.74 3itmB1 ALA 710 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 3itmB1 SER 711 H 0.06 0.45 -0.32 -0.55 8.46 8.11 3itmB1 SER 711 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 3itmB1 SER 711 HB2 0.03 0.13 -0.09 -0.04 3.95 3.98 3itmB1 SER 711 HB3 -0.01 0.01 -0.23 -0.04 3.93 3.65 3itmB1 LYS 712 H -0.01 0.46 -0.54 -0.55 8.42 7.78 3itmB1 LYS 712 HA -0.15 0.13 0.76 -0.75 4.32 4.31 3itmB1 LYS 712 HB2 -0.00 0.12 0.13 -0.04 1.87 2.08 3itmB1 LYS 712 HB3 -0.00 -0.03 -0.13 -0.04 1.79 1.59 3itmB1 LYS 712 HG2 -0.06 -0.03 -0.12 -0.04 1.46 1.21 3itmB1 LYS 712 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.34 3itmB1 LYS 712 HD2 -0.09 0.01 0.07 -0.04 1.69 1.64 3itmB1 LYS 712 HD3 -0.11 0.01 0.03 -0.04 1.68 1.56 3itmB1 LYS 712 HE2 -0.13 -0.06 0.02 -0.04 2.99 2.78 3itmB1 LYS 712 HE3 -0.13 0.15 0.08 -0.04 2.99 3.05 3itmB1 SER 713 H 0.02 0.40 0.06 -0.55 8.46 8.39 3itmB1 SER 713 HA 0.02 0.12 0.43 -0.75 4.49 4.31 3itmB1 SER 713 HB2 0.17 0.29 -0.07 -0.04 3.95 4.29 3itmB1 SER 713 HB3 0.17 0.02 -0.11 -0.04 3.93 3.97 3itmB1 VAL 714 H -0.01 0.23 0.11 -0.55 8.24 8.02 3itmB1 VAL 714 HA -0.08 0.06 0.42 -0.75 4.13 3.78 3itmB1 VAL 714 HB -0.07 -0.01 0.13 -0.04 2.12 2.13 3itmB1 VAL 714 HG13 -0.17 0.01 -0.05 -0.04 0.97 0.72 3itmB1 VAL 714 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 3itmB1 LEU 715 H -0.05 0.15 -0.09 -0.55 8.37 7.84 3itmB1 LEU 715 HA -0.29 0.14 0.39 -0.75 4.35 3.83 3itmB1 LEU 715 HB2 -0.12 0.03 0.01 -0.04 1.64 1.53 3itmB1 LEU 715 HB3 -0.31 0.04 -0.12 -0.04 1.64 1.21 3itmB1 LEU 715 HG -0.66 -0.01 -0.00 -0.04 1.64 0.92 3itmB1 LEU 715 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 3itmB1 LEU 715 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 3itmB1 ALA 716 H 0.09 0.10 -0.36 -0.55 8.40 7.69 3itmB1 ALA 716 HA 0.18 0.08 0.40 -0.75 4.34 4.24 3itmB1 ALA 716 HB3 0.38 0.06 0.04 -0.04 1.41 1.84 3itmB1 ALA 717 H -0.02 0.38 -0.48 -0.55 8.40 7.74 3itmB1 ALA 717 HA 0.02 -0.08 0.29 -0.75 4.34 3.82 3itmB1 ALA 717 HB3 -0.08 0.05 0.03 -0.04 1.41 1.36 3itmB1 LEU 718 H -0.19 0.28 -0.46 -0.55 8.37 7.45 3itmB1 LEU 718 HA -0.08 0.11 0.70 -0.75 4.35 4.33 3itmB1 LEU 718 HB2 -0.45 0.07 0.14 -0.04 1.64 1.35 3itmB1 LEU 718 HB3 -0.28 -0.01 0.02 -0.04 1.64 1.33 3itmB1 LEU 718 HG -0.33 0.07 -0.00 -0.04 1.64 1.34 3itmB1 LEU 718 HD13 -0.51 -0.02 -0.05 -0.04 0.93 0.31 3itmB1 LEU 718 HD23 -0.32 0.01 -0.04 -0.04 0.89 0.50 3itmB1 TYR 719 H -0.17 0.41 0.03 -0.55 8.29 8.01 3itmB1 TYR 719 HA -0.22 0.02 0.40 -0.75 4.56 4.01 3itmB1 TYR 719 HB2 -0.19 0.01 0.16 -0.04 3.06 3.01 3itmB1 TYR 719 HB3 -0.05 -0.01 -0.03 -0.04 2.98 2.84 3itmB1 TYR 719 HD2 -1.20 -0.02 -0.11 -0.04 7.15 5.78 3itmB1 TYR 719 HE2 -0.77 -0.00 -0.13 -0.04 6.85 5.91 3itmB1 SER 720 H 0.15 0.39 -0.19 -0.55 8.46 8.27 3itmB1 SER 720 HA 0.21 -0.04 0.28 -0.75 4.49 4.18 3itmB1 SER 720 HB2 0.15 -0.05 0.13 -0.04 3.95 4.13 3itmB1 SER 720 HB3 0.11 0.08 0.09 -0.04 3.93 4.17 3itmB1 SER 721 H 0.20 0.08 0.09 -0.55 8.46 8.29 3itmB1 SER 721 HA 0.19 0.15 0.64 -0.75 4.49 4.71 3itmB1 SER 721 HB2 0.17 -0.11 -0.15 -0.04 3.95 3.82 3itmB1 SER 721 HB3 0.13 0.08 0.12 -0.04 3.93 4.22 3itmB1 GLU 722 H 0.19 0.22 0.23 -0.55 8.60 8.70 3itmB1 GLU 722 HA 0.07 0.06 0.95 -0.75 4.29 4.61 3itmB1 GLU 722 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 3itmB1 GLU 722 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 3itmB1 GLU 722 HG2 -0.08 0.11 -0.08 -0.04 2.34 2.26 3itmB1 GLU 722 HG3 -0.06 0.02 -0.05 -0.04 2.34 2.21 3itmB1 GLY 723 H 0.06 -0.10 0.24 -0.55 8.43 8.09 3itmB1 GLY 723 HA2 0.04 0.10 0.39 -0.51 4.01 4.03 3itmB1 GLY 723 HA3 0.14 0.19 0.84 -0.51 4.01 4.67 3itmB1 SER 724 H 0.08 -0.08 0.15 -0.55 8.46 8.07 3itmB1 SER 724 HA 0.08 0.22 0.44 -0.75 4.49 4.47 3itmB1 SER 724 HB2 0.13 0.18 0.03 -0.04 3.95 4.26 3itmB1 SER 724 HB3 0.11 -0.18 0.02 -0.04 3.93 3.84 3itmB1 VAL 725 H 0.05 -0.19 0.08 -0.55 8.24 7.63 3itmB1 VAL 725 HA 0.04 0.26 0.89 -0.75 4.13 4.57 3itmB1 VAL 725 HB 0.02 -0.10 0.16 -0.04 2.12 2.16 3itmB1 VAL 725 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 3itmB1 VAL 725 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 3itmB1 MET 726 H 0.01 -0.06 0.09 -0.55 8.47 7.96 3itmB1 MET 726 HA -0.00 0.21 0.82 -0.75 4.52 4.80 3itmB1 MET 726 HB2 -0.04 -0.06 0.09 -0.04 2.15 2.10 3itmB1 MET 726 HB3 -0.04 0.11 0.03 -0.04 2.03 2.09 3itmB1 MET 726 HG2 -0.02 -0.13 -0.08 -0.04 2.63 2.37 3itmB1 MET 726 HG3 -0.03 0.07 -0.01 -0.04 2.56 2.54 3itmB1 MET 726 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 3itmB1 GLU 727 H -0.01 0.14 0.08 -0.55 8.60 8.26 3itmB1 GLU 727 HA 0.01 0.14 0.33 -0.75 4.29 4.02 3itmB1 GLU 727 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 3itmB1 GLU 727 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3itmB1 GLU 727 HG2 0.08 0.08 0.07 -0.04 2.34 2.53 3itmB1 GLU 727 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 3itmB1 ARG 728 H -0.03 0.18 0.30 -0.55 8.46 8.35 3itmB1 ARG 728 HA -0.46 0.30 0.92 -0.75 4.34 4.35 3itmB1 ARG 728 HB2 -0.33 -0.02 0.07 -0.04 1.90 1.58 3itmB1 ARG 728 HB3 -0.69 -0.08 0.16 -0.04 1.80 1.15 3itmB1 ARG 728 HG2 -0.08 0.04 -0.38 -0.04 1.67 1.21 3itmB1 ARG 728 HG3 0.03 0.03 -0.30 -0.04 1.67 1.38 3itmB1 ARG 728 HD2 -0.15 -0.05 0.07 -0.04 3.22 3.06 3itmB1 ARG 728 HD3 -0.28 0.06 0.12 -0.04 3.22 3.08 3itmB1 HIS 729 H -0.43 0.26 0.09 -0.55 8.41 7.79 3itmB1 HIS 729 HA -0.03 0.16 0.94 -0.75 4.63 4.95 3itmB1 HIS 729 HB2 -0.09 0.11 0.08 -0.04 3.26 3.31 3itmB1 HIS 729 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.16 3itmB1 HIS 729 HD2 -0.06 0.05 -0.04 -0.04 6.97 6.88 3itmB1 HIS 729 HE1 -0.02 0.01 -0.14 -0.04 7.75 7.56 3itmB1 HIS 730 H -0.31 0.20 -0.11 -0.55 8.41 7.64 3itmB1 HIS 730 HA 0.02 0.09 0.44 -0.75 4.63 4.43 3itmB1 HIS 730 HB2 0.13 -0.04 0.09 -0.04 3.26 3.40 3itmB1 HIS 730 HB3 0.09 0.29 0.06 -0.04 3.20 3.59 3itmB1 HIS 730 HD2 0.09 -0.03 0.05 -0.04 6.97 7.04 3itmB1 HIS 730 HE1 0.04 0.03 -0.50 -0.04 7.75 7.28 3itmB1 PHE 731 H 0.34 0.12 -0.09 -0.55 8.34 8.15 3itmB1 PHE 731 HA 0.09 0.12 0.30 -0.75 4.62 4.38 3itmB1 PHE 731 HB2 0.08 0.08 0.06 -0.04 3.15 3.34 3itmB1 PHE 731 HB3 0.07 -0.02 0.11 -0.04 3.06 3.17 3itmB1 PHE 731 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 3itmB1 PHE 731 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 3itmB1 PHE 731 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 3itmB1 ALA 732 H 0.10 0.09 -0.17 -0.55 8.40 7.88 3itmB1 ALA 732 HA -0.38 0.03 0.35 -0.75 4.34 3.58 3itmB1 ALA 732 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 3itmB1 GLN 733 H -0.02 0.48 -0.39 -0.55 8.47 7.99 3itmB1 GLN 733 HA -0.07 0.03 0.50 -0.75 4.36 4.08 3itmB1 GLN 733 HB2 -0.01 0.15 0.18 -0.04 2.15 2.43 3itmB1 GLN 733 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.90 3itmB1 GLN 733 HG2 -0.05 -0.03 0.04 -0.04 2.40 2.32 3itmB1 GLN 733 HG3 -0.02 -0.06 0.00 -0.04 2.39 2.27 3itmB1 GLN 733 HE21 -0.04 0.20 -0.15 -0.04 6.97 6.93 3itmB1 GLN 733 HE22 -0.02 -0.11 -0.13 -0.04 7.69 7.39 3itmB1 ALA 734 H -0.07 0.44 -0.17 -0.55 8.40 8.05 3itmB1 ALA 734 HA 0.01 0.05 0.47 -0.75 4.34 4.11 3itmB1 ALA 734 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 3itmB1 ILE 735 H -0.33 0.48 -0.06 -0.55 8.25 7.79 3itmB1 ILE 735 HA -0.08 -0.00 0.40 -0.75 4.18 3.75 3itmB1 ILE 735 HB -0.21 0.13 -0.02 -0.04 1.89 1.76 3itmB1 ILE 735 HG12 -0.99 0.19 -0.03 -0.04 1.49 0.62 3itmB1 ILE 735 HG13 -0.53 -0.04 -0.06 -0.04 1.21 0.54 3itmB1 ILE 735 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3itmB1 ILE 735 HD13 -0.34 -0.03 -0.06 -0.04 0.88 0.42 3itmB1 ALA 736 H -0.11 0.49 -0.27 -0.55 8.40 7.97 3itmB1 ALA 736 HA -0.04 0.00 0.36 -0.75 4.34 3.91 3itmB1 ALA 736 HB3 -0.06 0.03 0.08 -0.04 1.41 1.43 3itmB1 ILE 737 H -0.04 0.46 -0.27 -0.55 8.25 7.85 3itmB1 ILE 737 HA -0.03 0.04 0.45 -0.75 4.18 3.89 3itmB1 ILE 737 HB -0.00 0.13 0.18 -0.04 1.89 2.16 3itmB1 ILE 737 HG12 -0.14 -0.05 -0.07 -0.04 1.49 1.18 3itmB1 ILE 737 HG13 -0.08 -0.03 -0.02 -0.04 1.21 1.04 3itmB1 ILE 737 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3itmB1 ILE 737 HD13 -0.15 0.03 -0.10 -0.04 0.88 0.61 3itmB1 LEU 738 H 0.07 0.49 -0.11 -0.55 8.37 8.27 3itmB1 LEU 738 HA 0.06 0.05 0.16 -0.75 4.35 3.87 3itmB1 LEU 738 HB2 0.04 0.10 0.18 -0.04 1.64 1.92 3itmB1 LEU 738 HB3 0.06 -0.10 -0.07 -0.04 1.64 1.49 3itmB1 LEU 738 HG 0.09 0.17 0.02 -0.04 1.64 1.88 3itmB1 LEU 738 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3itmB1 LEU 738 HD23 -0.44 -0.01 0.06 -0.04 0.89 0.46 3itmB1 ASN 739 H 0.01 0.53 -0.52 -0.55 8.53 8.00 3itmB1 ASN 739 HA 0.02 0.02 0.47 -0.75 4.76 4.51 3itmB1 ASN 739 HB2 0.00 0.14 0.05 -0.04 2.88 3.03 3itmB1 ASN 739 HB3 0.01 -0.07 0.12 -0.04 2.79 2.80 3itmB1 ASN 739 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.92 3itmB1 ASN 739 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 3itmB1 THR 740 H 0.01 0.69 -0.56 -0.55 8.28 7.87 3itmB1 THR 740 HA 0.01 -0.01 0.76 -0.75 4.39 4.40 3itmB1 THR 740 HB -0.01 0.13 0.12 -0.04 4.32 4.53 3itmB1 THR 740 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 3itmB1 HIS 741 H 0.10 0.12 0.12 -0.55 8.41 8.21 3itmB1 HIS 741 HA -0.03 -0.04 0.42 -0.75 4.63 4.24 3itmB1 HIS 741 HB2 -0.03 0.03 0.14 -0.04 3.26 3.37 3itmB1 HIS 741 HB3 -0.03 0.02 0.10 -0.04 3.20 3.24 3itmB1 HIS 741 HD2 -0.03 0.01 -0.09 -0.04 6.97 6.81 3itmB1 HIS 741 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 3itmB1 GLY 742 H -0.36 0.07 0.20 -0.55 8.43 7.79 3itmB1 GLY 742 HA2 -0.29 -0.05 0.33 -0.51 4.01 3.49 3itmB1 GLY 742 HA3 -0.31 0.11 0.44 -0.51 4.01 3.74 3itmB1 CYS 743 H -0.08 0.39 -0.04 -0.55 8.50 8.23 3itmB1 CYS 743 HA -0.01 0.21 1.07 -0.75 4.58 5.10 3itmB1 CYS 743 HB2 0.01 0.38 -0.01 -0.04 2.97 3.31 3itmB1 CYS 743 HB3 0.12 -0.16 -0.01 -0.04 2.97 2.88 3itmB1 ASN 744 H -0.08 0.00 0.03 -0.55 8.53 7.93 3itmB1 ASN 744 HA -0.15 0.15 0.68 -0.75 4.76 4.69 3itmB1 ASN 744 HB2 -0.04 0.29 0.16 -0.04 2.88 3.25 3itmB1 ASN 744 HB3 -0.09 -0.11 0.22 -0.04 2.79 2.77 3itmB1 ASN 744 HD21 0.13 -0.03 -0.13 -0.04 7.03 6.97 3itmB1 ASN 744 HD22 -0.00 0.06 -0.06 -0.04 7.74 7.69 3itmB1 ILE 745 H -0.52 0.42 0.19 -0.55 8.25 7.78 3itmB1 ILE 745 HA -0.25 0.04 0.21 -0.75 4.18 3.43 3itmB1 ILE 745 HB -0.36 -0.02 0.03 -0.04 1.89 1.51 3itmB1 ILE 745 HG12 -1.39 0.02 0.09 -0.04 1.49 0.16 3itmB1 ILE 745 HG13 -2.03 -0.01 -0.21 -0.04 1.21 -1.09 3itmB1 ILE 745 HG23 -0.28 0.05 -0.13 -0.04 0.93 0.52 3itmB1 ILE 745 HD13 -1.10 0.01 -0.04 -0.04 0.88 -0.29 3itmB1 PHE 746 H -0.52 0.11 -0.37 -0.55 8.34 7.00 3itmB1 PHE 746 HA -0.70 0.21 0.82 -0.75 4.62 4.20 3itmB1 PHE 746 HB2 -0.12 0.04 -0.02 -0.04 3.15 3.01 3itmB1 PHE 746 HB3 -0.96 -0.03 0.11 -0.04 3.06 2.13 3itmB1 PHE 746 HD2 -0.62 0.04 -0.10 -0.04 7.28 6.55 3itmB1 PHE 746 HE2 -0.66 0.03 -0.10 -0.04 7.38 6.60 3itmB1 PHE 746 HZ -0.59 0.04 -0.08 -0.04 7.32 6.64 3itmB1 ASP 747 H -0.16 0.46 -0.34 -0.55 8.40 7.81 3itmB1 ASP 747 HA -0.10 0.04 0.35 -0.75 4.63 4.17 3itmB1 ASP 747 HB2 -0.19 0.23 0.18 -0.04 2.71 2.90 3itmB1 ASP 747 HB3 -0.46 -0.02 0.05 -0.04 2.70 2.22 3itmB1 HIS 748 H -0.00 0.10 -0.28 -0.55 8.41 7.68 3itmB1 HIS 748 HA 0.12 0.18 0.54 -0.75 4.63 4.71 3itmB1 HIS 748 HB2 0.25 0.08 -0.02 -0.04 3.26 3.52 3itmB1 HIS 748 HB3 0.16 -0.02 0.07 -0.04 3.20 3.36 3itmB1 HIS 748 HD2 0.10 0.15 0.04 -0.04 6.97 7.21 3itmB1 HIS 748 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 3itmB1 PHE 749 H 0.47 0.19 -0.35 -0.55 8.34 8.10 3itmB1 PHE 749 HA 0.15 -0.01 0.45 -0.75 4.62 4.46 3itmB1 PHE 749 HB2 0.28 0.23 0.02 -0.04 3.15 3.64 3itmB1 PHE 749 HB3 0.14 -0.12 -0.11 -0.04 3.06 2.93 3itmB1 PHE 749 HD2 0.05 -0.03 -0.18 -0.04 7.28 7.07 3itmB1 PHE 749 HE2 -0.14 0.05 -0.02 -0.04 7.38 7.22 3itmB1 PHE 749 HZ -0.74 -0.00 -0.04 -0.04 7.32 6.50 3itmB1 SER 750 H 0.12 0.04 0.18 -0.55 8.46 8.25 3itmB1 SER 750 HA 0.11 0.20 0.49 -0.75 4.49 4.54 3itmB1 SER 750 HB2 0.06 -0.00 0.17 -0.04 3.95 4.14 3itmB1 SER 750 HB3 0.06 0.15 0.18 -0.04 3.93 4.28 3itmB1 ARG 751 H 0.07 0.20 0.18 -0.55 8.46 8.36 3itmB1 ARG 751 HA 0.11 0.15 0.44 -0.75 4.34 4.29 3itmB1 ARG 751 HB2 0.05 -0.04 0.15 -0.04 1.90 2.03 3itmB1 ARG 751 HB3 0.06 0.03 0.03 -0.04 1.80 1.88 3itmB1 ARG 751 HG2 0.00 0.06 0.07 -0.04 1.67 1.77 3itmB1 ARG 751 HG3 0.03 0.01 0.12 -0.04 1.67 1.79 3itmB1 ARG 751 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 3itmB1 ARG 751 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3itmB1 LYS 752 H 0.07 0.08 -0.17 -0.55 8.42 7.86 3itmB1 LYS 752 HA 0.07 0.12 0.40 -0.75 4.32 4.16 3itmB1 LYS 752 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 3itmB1 LYS 752 HB3 0.04 0.05 -0.03 -0.04 1.79 1.80 3itmB1 LYS 752 HG2 0.03 0.04 0.01 -0.04 1.46 1.51 3itmB1 LYS 752 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 3itmB1 LYS 752 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3itmB1 LYS 752 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 3itmB1 LYS 752 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 3itmB1 LYS 752 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 3itmB1 ASP 753 H 0.09 0.08 -0.23 -0.55 8.40 7.79 3itmB1 ASP 753 HA 0.04 0.07 0.49 -0.75 4.63 4.47 3itmB1 ASP 753 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3itmB1 ASP 753 HB3 -0.07 0.03 0.05 -0.04 2.70 2.67 3itmB1 TYR 754 H 0.30 0.66 -0.28 -0.55 8.29 8.41 3itmB1 TYR 754 HA 0.06 0.02 0.44 -0.75 4.56 4.32 3itmB1 TYR 754 HB2 0.12 0.20 -0.05 -0.04 3.06 3.29 3itmB1 TYR 754 HB3 0.07 0.04 0.12 -0.04 2.98 3.17 3itmB1 TYR 754 HD2 0.05 0.07 -0.10 -0.04 7.15 7.13 3itmB1 TYR 754 HE2 0.06 -0.06 -0.16 -0.04 6.85 6.64 3itmB1 GLN 755 H 0.18 0.59 -0.03 -0.55 8.47 8.67 3itmB1 GLN 755 HA 0.04 0.01 0.36 -0.75 4.36 4.01 3itmB1 GLN 755 HB2 0.07 0.09 0.12 -0.04 2.15 2.39 3itmB1 GLN 755 HB3 0.04 -0.03 -0.07 -0.04 2.02 1.92 3itmB1 GLN 755 HG2 0.16 0.02 0.05 -0.04 2.40 2.59 3itmB1 GLN 755 HG3 0.08 -0.00 0.01 -0.04 2.39 2.44 3itmB1 GLN 755 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 3itmB1 GLN 755 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 3itmB1 ARG 756 H 0.03 0.47 -0.32 -0.55 8.46 8.09 3itmB1 ARG 756 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3itmB1 ARG 756 HB2 0.01 0.16 0.15 -0.04 1.90 2.18 3itmB1 ARG 756 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 3itmB1 ARG 756 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3itmB1 ARG 756 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 3itmB1 ARG 756 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 3itmB1 ARG 756 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3itmB1 MET 757 H -0.10 0.68 -0.13 -0.55 8.47 8.37 3itmB1 MET 757 HA -0.19 -0.03 0.30 -0.75 4.52 3.85 3itmB1 MET 757 HB2 -0.30 -0.05 0.09 -0.04 2.15 1.86 3itmB1 MET 757 HB3 -0.47 0.20 0.23 -0.04 2.03 1.95 3itmB1 MET 757 HG2 -2.17 -0.02 -0.06 -0.04 2.63 0.34 3itmB1 MET 757 HG3 -0.77 0.01 -0.32 -0.04 2.56 1.43 3itmB1 MET 757 HE3 -0.24 -0.01 -0.05 -0.04 2.10 1.76 3itmB1 LEU 758 H -0.26 0.61 -0.03 -0.55 8.37 8.15 3itmB1 LEU 758 HA 0.03 0.01 0.59 -0.75 4.35 4.23 3itmB1 LEU 758 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 3itmB1 LEU 758 HB3 0.14 -0.03 -0.07 -0.04 1.64 1.64 3itmB1 LEU 758 HG 0.20 -0.03 -0.02 -0.04 1.64 1.75 3itmB1 LEU 758 HD13 -0.27 0.01 -0.06 -0.04 0.93 0.58 3itmB1 LEU 758 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 3itmB1 ASP 759 H -0.06 0.82 -0.05 -0.55 8.40 8.56 3itmB1 ASP 759 HA -0.13 -0.04 0.39 -0.75 4.63 4.09 3itmB1 ASP 759 HB2 -0.04 0.14 0.17 -0.04 2.71 2.94 3itmB1 ASP 759 HB3 -0.04 -0.07 -0.02 -0.04 2.70 2.52 3itmB1 LEU 760 H -0.08 0.63 -0.24 -0.55 8.37 8.14 3itmB1 LEU 760 HA -0.03 0.01 0.39 -0.75 4.35 3.96 3itmB1 LEU 760 HB2 -0.06 0.13 0.12 -0.04 1.64 1.79 3itmB1 LEU 760 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 3itmB1 LEU 760 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 3itmB1 LEU 760 HD13 0.00 0.00 -0.22 -0.04 0.93 0.67 3itmB1 LEU 760 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3itmB1 MET 761 H -0.07 0.59 -0.08 -0.55 8.47 8.36 3itmB1 MET 761 HA 0.02 0.03 0.49 -0.75 4.52 4.31 3itmB1 MET 761 HB2 0.14 0.11 0.22 -0.04 2.15 2.58 3itmB1 MET 761 HB3 0.24 -0.07 -0.02 -0.04 2.03 2.15 3itmB1 MET 761 HG2 0.06 -0.01 0.01 -0.04 2.63 2.65 3itmB1 MET 761 HG3 -0.06 0.04 0.08 -0.04 2.56 2.58 3itmB1 MET 761 HE3 0.22 -0.00 -0.10 -0.04 2.10 2.18 3itmB1 ARG 762 H -0.37 0.70 -0.04 -0.55 8.46 8.20 3itmB1 ARG 762 HA -0.47 -0.07 0.35 -0.75 4.34 3.39 3itmB1 ARG 762 HB2 -1.61 -0.01 0.09 -0.04 1.90 0.33 3itmB1 ARG 762 HB3 -0.45 0.12 0.13 -0.04 1.80 1.56 3itmB1 ARG 762 HG2 -0.25 0.01 -0.15 -0.04 1.67 1.24 3itmB1 ARG 762 HG3 -0.51 -0.08 0.04 -0.04 1.67 1.07 3itmB1 ARG 762 HD2 -0.15 -0.01 -0.03 -0.04 3.22 2.99 3itmB1 ARG 762 HD3 -0.36 -0.02 -0.03 -0.04 3.22 2.77 3itmB1 ASP 763 H -0.14 0.46 -0.36 -0.55 8.40 7.81 3itmB1 ASP 763 HA -0.08 -0.01 0.30 -0.75 4.63 4.09 3itmB1 ASP 763 HB2 -0.05 0.15 0.15 -0.04 2.71 2.93 3itmB1 ASP 763 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 3itmB1 ILE 764 H -0.04 0.50 -0.16 -0.55 8.25 8.01 3itmB1 ILE 764 HA -0.03 0.05 0.38 -0.75 4.18 3.83 3itmB1 ILE 764 HB 0.01 0.09 0.15 -0.04 1.89 2.10 3itmB1 ILE 764 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.34 3itmB1 ILE 764 HG13 0.01 -0.04 -0.05 -0.04 1.21 1.09 3itmB1 ILE 764 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 3itmB1 ILE 764 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.64 3itmB1 ILE 765 H 0.03 0.62 0.01 -0.55 8.25 8.36 3itmB1 ILE 765 HA 0.09 0.04 0.43 -0.75 4.18 3.98 3itmB1 ILE 765 HB 0.10 0.15 0.14 -0.04 1.89 2.24 3itmB1 ILE 765 HG12 0.18 0.02 -0.04 -0.04 1.49 1.62 3itmB1 ILE 765 HG13 0.13 0.02 0.07 -0.04 1.21 1.40 3itmB1 ILE 765 HG23 0.21 -0.03 -0.10 -0.04 0.93 0.97 3itmB1 ILE 765 HD13 0.29 -0.04 -0.19 -0.04 0.88 0.90 3itmB1 LEU 766 H -0.01 0.48 -0.18 -0.55 8.37 8.12 3itmB1 LEU 766 HA 0.04 -0.07 0.30 -0.75 4.35 3.86 3itmB1 LEU 766 HB2 -0.03 0.13 0.14 -0.04 1.64 1.83 3itmB1 LEU 766 HB3 -0.13 0.18 0.06 -0.04 1.64 1.71 3itmB1 LEU 766 HG -0.01 -0.09 -0.10 -0.04 1.64 1.40 3itmB1 LEU 766 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3itmB1 LEU 766 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 3itmB1 ALA 767 H -0.18 0.37 -0.44 -0.55 8.40 7.60 3itmB1 ALA 767 HA -0.82 -0.07 0.29 -0.75 4.34 2.98 3itmB1 ALA 767 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 3itmB1 THR 768 H -0.01 0.55 -0.39 -0.55 8.28 7.89 3itmB1 THR 768 HA 0.02 0.02 0.26 -0.75 4.39 3.93 3itmB1 THR 768 HB 0.12 -0.07 -0.00 -0.04 4.32 4.32 3itmB1 THR 768 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.14 3itmB1 ASP 769 H 0.09 0.29 -0.23 -0.55 8.40 8.01 3itmB1 ASP 769 HA 0.13 0.07 0.41 -0.75 4.63 4.49 3itmB1 ASP 769 HB2 0.12 0.08 -0.16 -0.04 2.71 2.71 3itmB1 ASP 769 HB3 0.14 0.12 0.08 -0.04 2.70 3.00 3itmB1 LEU 770 H 0.14 0.17 0.26 -0.55 8.37 8.40 3itmB1 LEU 770 HA 0.19 0.17 0.39 -0.75 4.35 4.34 3itmB1 LEU 770 HB2 0.14 -0.01 0.16 -0.04 1.64 1.89 3itmB1 LEU 770 HB3 0.15 -0.02 -0.04 -0.04 1.64 1.69 3itmB1 LEU 770 HG 0.16 -0.00 0.03 -0.04 1.64 1.79 3itmB1 LEU 770 HD13 0.06 0.04 0.04 -0.04 0.93 1.03 3itmB1 LEU 770 HD23 0.22 -0.01 0.00 -0.04 0.89 1.06 3itmB1 ALA 771 H 0.12 0.05 -0.41 -0.55 8.40 7.62 3itmB1 ALA 771 HA 0.07 0.13 0.34 -0.75 4.34 4.13 3itmB1 ALA 771 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.41 3itmB1 HIS 772 H 0.21 0.26 -0.28 -0.55 8.41 8.06 3itmB1 HIS 772 HA 0.06 0.02 0.47 -0.75 4.63 4.43 3itmB1 HIS 772 HB2 0.07 -0.09 0.03 -0.04 3.26 3.23 3itmB1 HIS 772 HB3 0.10 0.38 0.07 -0.04 3.20 3.71 3itmB1 HIS 772 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.87 3itmB1 HIS 772 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.67 3itmB1 HIS 773 H 0.30 0.33 -0.21 -0.55 8.41 8.29 3itmB1 HIS 773 HA 0.12 0.02 0.35 -0.75 4.63 4.37 3itmB1 HIS 773 HB2 0.13 0.11 0.03 -0.04 3.26 3.49 3itmB1 HIS 773 HB3 0.10 0.07 0.15 -0.04 3.20 3.48 3itmB1 HIS 773 HD2 0.05 0.00 -0.06 -0.04 6.97 6.91 3itmB1 HIS 773 HE1 0.22 -0.01 -0.06 -0.04 7.75 7.86 3itmB1 LEU 774 H 0.06 0.47 -0.21 -0.55 8.37 8.15 3itmB1 LEU 774 HA -0.25 0.05 0.34 -0.75 4.35 3.74 3itmB1 LEU 774 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 3itmB1 LEU 774 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 3itmB1 LEU 774 HG 0.05 0.06 0.04 -0.04 1.64 1.75 3itmB1 LEU 774 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3itmB1 LEU 774 HD23 -0.22 0.01 0.02 -0.04 0.89 0.65 3itmB1 ARG 775 H -0.05 0.36 -0.37 -0.55 8.46 7.85 3itmB1 ARG 775 HA -0.04 0.02 0.47 -0.75 4.34 4.05 3itmB1 ARG 775 HB2 -0.06 0.16 0.17 -0.04 1.90 2.13 3itmB1 ARG 775 HB3 -0.16 0.08 0.04 -0.04 1.80 1.71 3itmB1 ARG 775 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 3itmB1 ARG 775 HG3 -0.03 -0.04 0.09 -0.04 1.67 1.66 3itmB1 ARG 775 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 3itmB1 ARG 775 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 3itmB1 ILE 776 H -0.12 0.47 -0.19 -0.55 8.25 7.85 3itmB1 ILE 776 HA -0.05 0.15 0.91 -0.75 4.18 4.44 3itmB1 ILE 776 HB -0.02 -0.12 0.14 -0.04 1.89 1.85 3itmB1 ILE 776 HG12 -0.09 0.21 0.02 -0.04 1.49 1.60 3itmB1 ILE 776 HG13 0.02 0.02 -0.18 -0.04 1.21 1.03 3itmB1 ILE 776 HG23 -0.18 0.02 -0.06 -0.04 0.93 0.67 3itmB1 ILE 776 HD13 0.15 -0.02 -0.04 -0.04 0.88 0.92 3itmB1 PHE 777 H 0.04 0.38 -0.43 -0.55 8.34 7.78 3itmB1 PHE 777 HA -0.17 0.03 0.26 -0.75 4.62 3.99 3itmB1 PHE 777 HB2 -0.33 0.17 0.16 -0.04 3.15 3.12 3itmB1 PHE 777 HB3 -0.13 -0.01 0.11 -0.04 3.06 2.99 3itmB1 PHE 777 HD2 -0.30 0.00 -0.11 -0.04 7.28 6.82 3itmB1 PHE 777 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.29 3itmB1 PHE 777 HZ 0.01 0.00 -0.07 -0.04 7.32 7.23 3itmB1 LYS 778 H 0.09 0.23 -0.14 -0.55 8.42 8.05 3itmB1 LYS 778 HA -0.01 0.07 0.39 -0.75 4.32 4.01 3itmB1 LYS 778 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 3itmB1 LYS 778 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 3itmB1 LYS 778 HG2 -0.00 -0.01 -0.31 -0.04 1.46 1.10 3itmB1 LYS 778 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 3itmB1 LYS 778 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3itmB1 LYS 778 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3itmB1 LYS 778 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3itmB1 LYS 778 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 3itmB1 ASP 779 H -0.03 0.16 -0.30 -0.55 8.40 7.68 3itmB1 ASP 779 HA -0.03 0.01 0.49 -0.75 4.63 4.34 3itmB1 ASP 779 HB2 -0.02 0.19 0.10 -0.04 2.71 2.94 3itmB1 ASP 779 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 3itmB1 LEU 780 H -0.12 0.54 -0.11 -0.55 8.37 8.14 3itmB1 LEU 780 HA -0.10 -0.02 0.55 -0.75 4.35 4.02 3itmB1 LEU 780 HB2 -0.36 0.16 0.14 -0.04 1.64 1.54 3itmB1 LEU 780 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.38 3itmB1 LEU 780 HG -0.04 0.18 -0.06 -0.04 1.64 1.67 3itmB1 LEU 780 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 3itmB1 LEU 780 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 3itmB1 GLN 781 H -0.33 0.64 -0.06 -0.55 8.47 8.18 3itmB1 GLN 781 HA -0.22 0.02 0.40 -0.75 4.36 3.80 3itmB1 GLN 781 HB2 -0.15 0.16 0.23 -0.04 2.15 2.35 3itmB1 GLN 781 HB3 -0.11 -0.05 -0.01 -0.04 2.02 1.81 3itmB1 GLN 781 HG2 -0.78 0.04 0.02 -0.04 2.40 1.64 3itmB1 GLN 781 HG3 -0.24 -0.06 -0.04 -0.04 2.39 2.01 3itmB1 GLN 781 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 3itmB1 GLN 781 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3itmB1 LYS 782 H -0.09 0.58 -0.07 -0.55 8.42 8.28 3itmB1 LYS 782 HA -0.04 0.02 0.39 -0.75 4.32 3.93 3itmB1 LYS 782 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 3itmB1 LYS 782 HB3 -0.02 0.03 0.09 -0.04 1.79 1.85 3itmB1 LYS 782 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 3itmB1 LYS 782 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.45 3itmB1 LYS 782 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 3itmB1 LYS 782 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 3itmB1 LYS 782 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3itmB1 LYS 782 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 3itmB1 MET 783 H -0.09 0.57 -0.16 -0.55 8.47 8.25 3itmB1 MET 783 HA -0.13 -0.02 0.35 -0.75 4.52 3.97 3itmB1 MET 783 HB2 -0.26 -0.07 0.07 -0.04 2.15 1.85 3itmB1 MET 783 HB3 -0.17 0.14 0.13 -0.04 2.03 2.09 3itmB1 MET 783 HG2 -0.22 0.06 -0.28 -0.04 2.63 2.14 3itmB1 MET 783 HG3 -1.09 -0.06 -0.06 -0.04 2.56 1.31 3itmB1 MET 783 HE3 -0.05 0.02 -0.12 -0.04 2.10 1.91 3itmB1 ALA 784 H -0.12 0.53 -0.24 -0.55 8.40 8.03 3itmB1 ALA 784 HA -0.09 -0.01 0.28 -0.75 4.34 3.77 3itmB1 ALA 784 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 3itmB1 GLU 785 H -0.06 0.39 -0.23 -0.55 8.60 8.15 3itmB1 GLU 785 HA -0.04 0.02 0.44 -0.75 4.29 3.96 3itmB1 GLU 785 HB2 -0.04 0.04 0.13 -0.04 2.09 2.17 3itmB1 GLU 785 HB3 -0.02 0.02 0.22 -0.04 1.99 2.16 3itmB1 GLU 785 HG2 -0.02 -0.08 -0.01 -0.04 2.34 2.19 3itmB1 GLU 785 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.14 3itmB1 VAL 786 H -0.01 0.56 0.04 -0.55 8.24 8.28 3itmB1 VAL 786 HA 0.00 -0.01 0.33 -0.75 4.13 3.70 3itmB1 VAL 786 HB 0.03 -0.07 0.10 -0.04 2.12 2.13 3itmB1 VAL 786 HG13 0.02 -0.00 0.04 -0.04 0.97 0.98 3itmB1 VAL 786 HG23 0.11 0.05 -0.14 -0.04 0.95 0.92 3itmB1 GLY 787 H -0.01 0.36 -0.48 -0.55 8.43 7.76 3itmB1 GLY 787 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 3itmB1 GLY 787 HA3 0.03 0.10 0.65 -0.51 4.01 4.28 3itmB1 TYR 788 H 0.10 0.14 0.12 -0.55 8.29 8.11 3itmB1 TYR 788 HA 0.00 -0.04 0.35 -0.75 4.56 4.11 3itmB1 TYR 788 HB2 -0.12 0.04 0.10 -0.04 3.06 3.04 3itmB1 TYR 788 HB3 0.00 0.05 0.10 -0.04 2.98 3.09 3itmB1 TYR 788 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 3itmB1 TYR 788 HE2 0.03 0.10 -0.16 -0.04 6.85 6.77 3itmB1 ASP 789 H 0.05 0.10 0.13 -0.55 8.40 8.13 3itmB1 ASP 789 HA -0.14 0.20 0.95 -0.75 4.63 4.88 3itmB1 ASP 789 HB2 -0.11 0.26 -0.02 -0.04 2.71 2.81 3itmB1 ASP 789 HB3 -0.48 -0.10 0.22 -0.04 2.70 2.30 3itmB1 ARG 790 H -0.16 0.29 0.08 -0.55 8.46 8.12 3itmB1 ARG 790 HA -0.17 0.13 0.33 -0.75 4.34 3.87 3itmB1 ARG 790 HB2 0.02 0.06 0.15 -0.04 1.90 2.10 3itmB1 ARG 790 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 3itmB1 ARG 790 HG2 0.26 -0.09 0.08 -0.04 1.67 1.88 3itmB1 ARG 790 HG3 0.24 0.16 0.12 -0.04 1.67 2.15 3itmB1 ARG 790 HD2 0.01 0.11 0.04 -0.04 3.22 3.35 3itmB1 ARG 790 HD3 0.06 -0.11 -0.05 -0.04 3.22 3.07 3itmB1 ASN 791 H -0.09 0.04 -0.49 -0.55 8.53 7.44 3itmB1 ASN 791 HA 0.00 0.23 0.84 -0.75 4.76 5.08 3itmB1 ASN 791 HB2 -0.06 0.00 0.01 -0.04 2.88 2.79 3itmB1 ASN 791 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.81 3itmB1 ASN 791 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 3itmB1 ASN 791 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 3itmB1 ASN 792 H -0.13 0.65 -0.11 -0.55 8.53 8.40 3itmB1 ASN 792 HA -0.10 0.10 0.77 -0.75 4.76 4.77 3itmB1 ASN 792 HB2 -0.40 0.06 0.12 -0.04 2.88 2.63 3itmB1 ASN 792 HB3 -0.43 0.09 0.27 -0.04 2.79 2.67 3itmB1 ASN 792 HD21 -0.22 0.02 0.02 -0.04 7.03 6.82 3itmB1 ASN 792 HD22 -0.48 0.11 0.04 -0.04 7.74 7.36 3itmB1 LYS 793 H -0.03 0.23 0.17 -0.55 8.42 8.24 3itmB1 LYS 793 HA -0.01 0.14 0.50 -0.75 4.32 4.20 3itmB1 LYS 793 HB2 -0.02 0.02 0.16 -0.04 1.87 1.99 3itmB1 LYS 793 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 3itmB1 LYS 793 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.36 3itmB1 LYS 793 HG3 -0.13 0.06 -0.04 -0.04 1.46 1.30 3itmB1 LYS 793 HD2 -0.05 0.05 0.04 -0.04 1.69 1.69 3itmB1 LYS 793 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 3itmB1 LYS 793 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.84 3itmB1 LYS 793 HE3 -0.09 0.05 -0.01 -0.04 2.99 2.89 3itmB1 GLN 794 H 0.03 0.10 -0.11 -0.55 8.47 7.95 3itmB1 GLN 794 HA 0.10 0.09 0.40 -0.75 4.36 4.19 3itmB1 GLN 794 HB2 0.05 -0.02 0.10 -0.04 2.15 2.23 3itmB1 GLN 794 HB3 0.12 0.08 -0.03 -0.04 2.02 2.14 3itmB1 GLN 794 HG2 0.03 -0.03 0.01 -0.04 2.40 2.38 3itmB1 GLN 794 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 3itmB1 GLN 794 HE21 0.06 0.03 -0.01 -0.04 6.97 7.01 3itmB1 GLN 794 HE22 0.07 0.02 -0.01 -0.04 7.69 7.72 3itmB1 HIS 795 H 0.18 0.07 -0.28 -0.55 8.41 7.83 3itmB1 HIS 795 HA 0.11 0.04 0.41 -0.75 4.63 4.44 3itmB1 HIS 795 HB2 -0.12 0.26 0.18 -0.04 3.26 3.53 3itmB1 HIS 795 HB3 -0.24 0.00 -0.00 -0.04 3.20 2.91 3itmB1 HIS 795 HD2 0.01 -0.11 -0.10 -0.04 6.97 6.72 3itmB1 HIS 795 HE1 -0.05 0.37 -0.05 -0.04 7.75 7.98 3itmB1 HIS 796 H 0.38 0.36 -0.26 -0.55 8.41 8.35 3itmB1 HIS 796 HA 0.33 0.06 0.34 -0.75 4.63 4.61 3itmB1 HIS 796 HB2 0.11 0.15 0.18 -0.04 3.26 3.66 3itmB1 HIS 796 HB3 0.14 -0.09 -0.03 -0.04 3.20 3.18 3itmB1 HIS 796 HD2 0.05 0.23 -0.05 -0.04 6.97 7.15 3itmB1 HIS 796 HE1 0.16 -0.11 0.05 -0.04 7.75 7.80 3itmB1 ARG 797 H 0.21 0.45 -0.12 -0.55 8.46 8.44 3itmB1 ARG 797 HA 0.13 0.00 0.40 -0.75 4.34 4.13 3itmB1 ARG 797 HB2 0.11 0.08 0.15 -0.04 1.90 2.20 3itmB1 ARG 797 HB3 0.10 -0.01 -0.00 -0.04 1.80 1.84 3itmB1 ARG 797 HG2 0.08 -0.03 -0.00 -0.04 1.67 1.67 3itmB1 ARG 797 HG3 0.11 0.14 0.06 -0.04 1.67 1.93 3itmB1 ARG 797 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3itmB1 ARG 797 HD3 0.06 -0.05 -0.08 -0.04 3.22 3.12 3itmB1 LEU 798 H 0.14 0.65 -0.09 -0.55 8.37 8.53 3itmB1 LEU 798 HA 0.10 -0.01 0.35 -0.75 4.35 4.04 3itmB1 LEU 798 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 3itmB1 LEU 798 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 3itmB1 LEU 798 HG 0.09 0.05 0.02 -0.04 1.64 1.75 3itmB1 LEU 798 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 3itmB1 LEU 798 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3itmB1 LEU 799 H 0.15 0.72 -0.09 -0.55 8.37 8.60 3itmB1 LEU 799 HA 0.04 -0.01 0.34 -0.75 4.35 3.97 3itmB1 LEU 799 HB2 0.02 -0.00 0.06 -0.04 1.64 1.67 3itmB1 LEU 799 HB3 0.10 0.11 0.10 -0.04 1.64 1.91 3itmB1 LEU 799 HG 0.02 -0.04 -0.31 -0.04 1.64 1.27 3itmB1 LEU 799 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3itmB1 LEU 799 HD23 -0.31 -0.00 -0.12 -0.04 0.89 0.42 3itmB1 LEU 800 H 0.12 0.62 -0.21 -0.55 8.37 8.35 3itmB1 LEU 800 HA 0.07 -0.03 0.31 -0.75 4.35 3.94 3itmB1 LEU 800 HB2 0.10 0.16 0.15 -0.04 1.64 2.01 3itmB1 LEU 800 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 3itmB1 LEU 800 HG 0.14 0.11 0.01 -0.04 1.64 1.86 3itmB1 LEU 800 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.88 3itmB1 LEU 800 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.84 3itmB1 CYS 801 H 0.09 0.49 -0.21 -0.55 8.50 8.33 3itmB1 CYS 801 HA 0.07 0.01 0.45 -0.75 4.58 4.36 3itmB1 CYS 801 HB2 0.14 0.18 0.19 -0.04 2.97 3.44 3itmB1 CYS 801 HB3 0.21 -0.03 0.00 -0.04 2.97 3.12 3itmB1 LEU 802 H 0.07 0.59 0.01 -0.55 8.37 8.49 3itmB1 LEU 802 HA 0.04 -0.03 0.26 -0.75 4.35 3.87 3itmB1 LEU 802 HB2 0.04 -0.01 0.08 -0.04 1.64 1.70 3itmB1 LEU 802 HB3 0.03 0.11 0.13 -0.04 1.64 1.88 3itmB1 LEU 802 HG -0.01 -0.02 -0.24 -0.04 1.64 1.33 3itmB1 LEU 802 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 3itmB1 LEU 802 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3itmB1 LEU 803 H 0.03 0.70 -0.24 -0.55 8.37 8.32 3itmB1 LEU 803 HA 0.01 -0.01 0.24 -0.75 4.35 3.84 3itmB1 LEU 803 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 3itmB1 LEU 803 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 3itmB1 LEU 803 HG 0.01 0.16 -0.04 -0.04 1.64 1.73 3itmB1 LEU 803 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3itmB1 LEU 803 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 3itmB1 MET 804 H 0.02 0.59 -0.19 -0.55 8.47 8.35 3itmB1 MET 804 HA -0.01 -0.03 0.41 -0.75 4.52 4.13 3itmB1 MET 804 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 3itmB1 MET 804 HB3 0.00 0.13 0.12 -0.04 2.03 2.24 3itmB1 MET 804 HG2 -0.03 0.17 -0.13 -0.04 2.63 2.60 3itmB1 MET 804 HG3 -0.08 -0.05 -0.27 -0.04 2.56 2.12 3itmB1 MET 804 HE3 -0.37 -0.01 -0.04 -0.04 2.10 1.64 3itmB1 THR 805 H -0.02 0.60 -0.07 -0.55 8.28 8.24 3itmB1 THR 805 HA -0.05 0.02 0.53 -0.75 4.39 4.13 3itmB1 THR 805 HB -0.24 -0.05 -0.02 -0.04 4.32 3.97 3itmB1 THR 805 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 3itmB1 SER 806 H -0.07 0.63 -0.25 -0.55 8.46 8.22 3itmB1 SER 806 HA -0.31 -0.03 0.27 -0.75 4.49 3.66 3itmB1 SER 806 HB2 0.07 0.17 0.13 -0.04 3.95 4.27 3itmB1 SER 806 HB3 0.22 -0.08 -0.06 -0.04 3.93 3.98 3itmB1 CYS 807 H 0.04 0.46 -0.31 -0.55 8.50 8.15 3itmB1 CYS 807 HA 0.07 0.02 0.51 -0.75 4.58 4.43 3itmB1 CYS 807 HB2 -0.01 0.15 0.16 -0.04 2.97 3.22 3itmB1 CYS 807 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 3itmB1 ASP 808 H -0.07 0.50 -0.07 -0.55 8.40 8.21 3itmB1 ASP 808 HA -0.04 0.02 0.31 -0.75 4.63 4.17 3itmB1 ASP 808 HB2 -0.08 0.05 0.11 -0.04 2.71 2.75 3itmB1 ASP 808 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 3itmB1 LEU 809 H -0.03 0.47 -0.34 -0.55 8.37 7.92 3itmB1 LEU 809 HA 0.02 0.13 0.67 -0.75 4.35 4.42 3itmB1 LEU 809 HB2 0.08 0.10 0.03 -0.04 1.64 1.80 3itmB1 LEU 809 HB3 0.09 -0.11 0.14 -0.04 1.64 1.72 3itmB1 LEU 809 HG 0.01 0.17 -0.02 -0.04 1.64 1.76 3itmB1 LEU 809 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3itmB1 LEU 809 HD23 0.13 0.00 -0.26 -0.04 0.89 0.73 3itmB1 SER 810 H -0.19 0.54 -0.54 -0.55 8.46 7.72 3itmB1 SER 810 HA -0.43 0.04 0.16 -0.75 4.49 3.51 3itmB1 SER 810 HB2 -1.69 -0.08 0.11 -0.04 3.95 2.25 3itmB1 SER 810 HB3 -1.42 0.17 0.21 -0.04 3.93 2.85 3itmB1 ASP 811 H -0.09 0.19 -0.38 -0.55 8.40 7.58 3itmB1 ASP 811 HA -0.06 0.02 0.51 -0.75 4.63 4.35 3itmB1 ASP 811 HB2 -0.03 0.05 -0.04 -0.04 2.71 2.66 3itmB1 ASP 811 HB3 -0.00 -0.04 -0.08 -0.04 2.70 2.53 3itmB1 GLN 812 H -0.09 0.67 -0.20 -0.55 8.47 8.30 3itmB1 GLN 812 HA 0.01 0.03 0.32 -0.75 4.36 3.96 3itmB1 GLN 812 HB2 -0.07 0.10 0.04 -0.04 2.15 2.18 3itmB1 GLN 812 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 3itmB1 GLN 812 HG2 -0.00 0.09 0.05 -0.04 2.40 2.50 3itmB1 GLN 812 HG3 0.10 -0.06 0.03 -0.04 2.39 2.42 3itmB1 GLN 812 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3itmB1 GLN 812 HE22 -0.20 0.01 -0.11 -0.04 7.69 7.35 3itmB1 THR 813 H -0.19 0.46 -0.51 -0.55 8.28 7.49 3itmB1 THR 813 HA -0.22 0.11 0.77 -0.75 4.39 4.29 3itmB1 THR 813 HB -0.20 -0.07 0.17 -0.04 4.32 4.17 3itmB1 THR 813 HG23 -0.71 -0.01 -0.06 -0.04 1.22 0.39 3itmB1 LYS 814 H -0.06 0.24 -0.28 -0.55 8.42 7.77 3itmB1 LYS 814 HA 0.01 0.23 0.65 -0.75 4.32 4.46 3itmB1 LYS 814 HB2 -0.03 0.07 0.12 -0.04 1.87 1.98 3itmB1 LYS 814 HB3 -0.02 -0.26 0.19 -0.04 1.79 1.66 3itmB1 LYS 814 HG2 -0.04 0.10 0.06 -0.04 1.46 1.54 3itmB1 LYS 814 HG3 -0.02 -0.14 0.04 -0.04 1.46 1.30 3itmB1 LYS 814 HD2 0.05 0.05 -0.13 -0.04 1.69 1.62 3itmB1 LYS 814 HD3 0.04 0.05 -0.34 -0.04 1.68 1.39 3itmB1 LYS 814 HE2 0.08 0.03 -0.06 -0.04 2.99 3.00 3itmB1 LYS 814 HE3 0.08 -0.16 0.00 -0.04 2.99 2.87 3itmB1 GLY 815 H -0.01 0.09 0.11 -0.55 8.43 8.08 3itmB1 GLY 815 HA2 0.05 0.13 0.44 -0.51 4.01 4.11 3itmB1 GLY 815 HA3 0.01 -0.02 0.34 -0.51 4.01 3.82 3itmB1 TRP 816 H 0.15 0.17 0.16 -0.55 7.97 7.90 3itmB1 TRP 816 HA -0.13 0.15 0.46 -0.75 4.62 4.35 3itmB1 TRP 816 HB2 -0.38 0.09 0.14 -0.04 3.23 3.04 3itmB1 TRP 816 HB3 -0.34 -0.04 0.18 -0.04 3.23 3.00 3itmB1 TRP 816 HD1 -0.31 -0.03 -0.04 -0.04 7.22 6.81 3itmB1 TRP 816 HE1 -0.27 0.02 -0.07 -0.04 10.20 9.84 3itmB1 TRP 816 HE3 -0.44 0.03 0.07 -0.04 7.59 7.20 3itmB1 TRP 816 HZ2 -0.49 0.03 -0.08 -0.04 7.44 6.86 3itmB1 TRP 816 HZ3 -3.39 0.03 -0.08 -0.04 7.13 3.64 3itmB1 TRP 816 HH2 -2.44 0.05 -0.10 -0.04 7.19 4.66 3itmB1 LYS 817 H -0.16 0.10 -0.11 -0.55 8.42 7.70 3itmB1 LYS 817 HA -0.78 0.08 0.37 -0.75 4.32 3.23 3itmB1 LYS 817 HB2 -0.19 0.04 0.04 -0.04 1.87 1.71 3itmB1 LYS 817 HB3 -0.23 0.04 0.07 -0.04 1.79 1.64 3itmB1 LYS 817 HG2 -0.09 -0.13 0.03 -0.04 1.46 1.23 3itmB1 LYS 817 HG3 -0.09 0.05 -0.06 -0.04 1.46 1.32 3itmB1 LYS 817 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 3itmB1 LYS 817 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 3itmB1 LYS 817 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 3itmB1 LYS 817 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 3itmB1 THR 818 H -0.15 0.25 -0.60 -0.55 8.28 7.24 3itmB1 THR 818 HA -0.10 0.04 0.45 -0.75 4.39 4.03 3itmB1 THR 818 HB -0.05 0.22 0.06 -0.04 4.32 4.51 3itmB1 THR 818 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.13 3itmB1 THR 819 H -0.08 0.40 -0.06 -0.55 8.28 7.99 3itmB1 THR 819 HA 0.08 0.01 0.33 -0.75 4.39 4.05 3itmB1 THR 819 HB 0.05 0.12 0.14 -0.04 4.32 4.59 3itmB1 THR 819 HG23 0.86 -0.02 -0.10 -0.04 1.22 1.92 3itmB1 ARG 820 H -0.57 0.45 -0.29 -0.55 8.46 7.50 3itmB1 ARG 820 HA 0.10 0.04 0.35 -0.75 4.34 4.07 3itmB1 ARG 820 HB2 -1.41 0.04 0.03 -0.04 1.90 0.52 3itmB1 ARG 820 HB3 -0.51 0.04 0.09 -0.04 1.80 1.38 3itmB1 ARG 820 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 3itmB1 ARG 820 HG3 -0.36 0.01 -0.03 -0.04 1.67 1.26 3itmB1 ARG 820 HD2 -0.21 0.02 -0.10 -0.04 3.22 2.89 3itmB1 ARG 820 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.02 3itmB1 LYS 821 H -0.18 0.63 -0.04 -0.55 8.42 8.27 3itmB1 LYS 821 HA -0.04 -0.02 0.37 -0.75 4.32 3.87 3itmB1 LYS 821 HB2 -0.09 0.05 0.16 -0.04 1.87 1.95 3itmB1 LYS 821 HB3 -0.05 0.09 0.18 -0.04 1.79 1.96 3itmB1 LYS 821 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 3itmB1 LYS 821 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.35 3itmB1 LYS 821 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 3itmB1 LYS 821 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 3itmB1 LYS 821 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3itmB1 LYS 821 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3itmB1 ILE 822 H 0.01 0.70 -0.20 -0.55 8.25 8.21 3itmB1 ILE 822 HA 0.12 -0.00 0.32 -0.75 4.18 3.86 3itmB1 ILE 822 HB 0.05 0.22 0.09 -0.04 1.89 2.21 3itmB1 ILE 822 HG12 0.15 -0.04 -0.03 -0.04 1.49 1.53 3itmB1 ILE 822 HG13 0.27 -0.02 0.01 -0.04 1.21 1.43 3itmB1 ILE 822 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 3itmB1 ILE 822 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 3itmB1 ALA 823 H 0.10 0.68 -0.10 -0.55 8.40 8.53 3itmB1 ALA 823 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 3itmB1 ALA 823 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 3itmB1 GLU 824 H 0.02 0.55 -0.15 -0.55 8.60 8.48 3itmB1 GLU 824 HA 0.02 0.00 0.39 -0.75 4.29 3.95 3itmB1 GLU 824 HB2 0.04 -0.06 0.08 -0.04 2.09 2.10 3itmB1 GLU 824 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 3itmB1 GLU 824 HG2 0.01 0.13 0.20 -0.04 2.34 2.64 3itmB1 GLU 824 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 3itmB1 LEU 825 H 0.05 0.58 -0.11 -0.55 8.37 8.34 3itmB1 LEU 825 HA 0.08 -0.01 0.36 -0.75 4.35 4.02 3itmB1 LEU 825 HB2 0.11 0.24 0.15 -0.04 1.64 2.11 3itmB1 LEU 825 HB3 0.17 -0.07 -0.22 -0.04 1.64 1.49 3itmB1 LEU 825 HG 0.07 0.17 -0.03 -0.04 1.64 1.80 3itmB1 LEU 825 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 3itmB1 LEU 825 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 3itmB1 ILE 826 H -0.05 0.53 -0.22 -0.55 8.25 7.96 3itmB1 ILE 826 HA -0.15 0.00 0.43 -0.75 4.18 3.71 3itmB1 ILE 826 HB -0.56 0.08 0.06 -0.04 1.89 1.43 3itmB1 ILE 826 HG12 -1.08 -0.02 -0.16 -0.04 1.49 0.19 3itmB1 ILE 826 HG13 -0.44 -0.05 -0.09 -0.04 1.21 0.59 3itmB1 ILE 826 HG23 -0.38 0.06 0.08 -0.04 0.93 0.65 3itmB1 ILE 826 HD13 -0.30 0.04 -0.04 -0.04 0.88 0.54 3itmB1 TYR 827 H 0.19 0.51 -0.06 -0.55 8.29 8.38 3itmB1 TYR 827 HA -0.03 -0.01 0.47 -0.75 4.56 4.24 3itmB1 TYR 827 HB2 0.05 0.15 0.19 -0.04 3.06 3.41 3itmB1 TYR 827 HB3 0.22 -0.02 -0.04 -0.04 2.98 3.10 3itmB1 TYR 827 HD2 0.13 -0.01 -0.02 -0.04 7.15 7.21 3itmB1 TYR 827 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.74 3itmB1 LYS 828 H 0.17 0.65 -0.11 -0.55 8.42 8.57 3itmB1 LYS 828 HA 0.19 -0.02 0.36 -0.75 4.32 4.11 3itmB1 LYS 828 HB2 0.10 0.09 0.16 -0.04 1.87 2.18 3itmB1 LYS 828 HB3 0.08 -0.02 -0.04 -0.04 1.79 1.77 3itmB1 LYS 828 HG2 0.09 -0.03 0.03 -0.04 1.46 1.51 3itmB1 LYS 828 HG3 0.12 -0.02 0.02 -0.04 1.46 1.54 3itmB1 LYS 828 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 3itmB1 LYS 828 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3itmB1 LYS 828 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 3itmB1 LYS 828 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 3itmB1 GLU 829 H 0.06 0.41 -0.42 -0.55 8.60 8.09 3itmB1 GLU 829 HA 0.04 0.00 0.52 -0.75 4.29 4.10 3itmB1 GLU 829 HB2 0.09 -0.11 0.15 -0.04 2.09 2.19 3itmB1 GLU 829 HB3 0.03 0.20 0.26 -0.04 1.99 2.44 3itmB1 GLU 829 HG2 0.10 0.07 -0.15 -0.04 2.34 2.31 3itmB1 GLU 829 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 3itmB1 PHE 830 H -0.04 0.56 0.05 -0.55 8.34 8.36 3itmB1 PHE 830 HA -0.23 0.06 0.28 -0.75 4.62 3.98 3itmB1 PHE 830 HB2 -0.38 -0.03 0.11 -0.04 3.15 2.81 3itmB1 PHE 830 HB3 -0.73 0.02 0.15 -0.04 3.06 2.45 3itmB1 PHE 830 HD2 -1.10 0.02 -0.03 -0.04 7.28 6.13 3itmB1 PHE 830 HE2 -0.44 -0.03 -0.01 -0.04 7.38 6.87 3itmB1 PHE 830 HZ -0.21 -0.04 -0.01 -0.04 7.32 7.03 3itmB1 PHE 831 H -0.24 0.58 -0.11 -0.55 8.34 8.02 3itmB1 PHE 831 HA -0.35 0.15 0.88 -0.75 4.62 4.54 3itmB1 PHE 831 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 3itmB1 PHE 831 HB3 -0.05 -0.08 0.19 -0.04 3.06 3.08 3itmB1 PHE 831 HD2 -0.01 0.09 0.00 -0.04 7.28 7.32 3itmB1 PHE 831 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 3itmB1 PHE 831 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.18 3itmB1 SER 832 H -0.11 0.49 -0.50 -0.55 8.46 7.80 3itmB1 SER 832 HA 0.02 0.05 0.65 -0.75 4.49 4.45 3itmB1 SER 832 HB2 0.00 -0.10 0.17 -0.04 3.95 3.98 3itmB1 SER 832 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 3itmB1 GLN 833 H -0.03 0.35 -0.00 -0.55 8.47 8.24 3itmB1 GLN 833 HA -0.06 0.26 0.98 -0.75 4.36 4.80 3itmB1 GLN 833 HB2 -0.18 0.07 -0.24 -0.04 2.15 1.76 3itmB1 GLN 833 HB3 -0.09 -0.03 -0.01 -0.04 2.02 1.85 3itmB1 GLN 833 HG2 -0.13 -0.04 -0.03 -0.04 2.40 2.16 3itmB1 GLN 833 HG3 -0.07 -0.07 0.04 -0.04 2.39 2.24 3itmB1 GLN 833 HE21 -0.05 -0.00 0.05 -0.04 6.97 6.93 3itmB1 GLN 833 HE22 -0.05 -0.10 0.06 -0.04 7.69 7.56 3itmB1 GLU 837 HA -0.00 -0.11 0.27 -0.75 4.29 3.70 3itmB1 GLU 837 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 3itmB1 GLU 837 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 3itmB1 GLU 837 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 3itmB1 GLU 837 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 3itmB1 LYS 838 H -0.00 0.05 0.07 -0.55 8.42 7.99 3itmB1 LYS 838 HA -0.01 -0.03 0.26 -0.75 4.32 3.79 3itmB1 LYS 838 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 3itmB1 LYS 838 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 3itmB1 LYS 838 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 3itmB1 LYS 838 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 3itmB1 LYS 838 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3itmB1 LYS 838 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3itmB1 LYS 838 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3itmB1 LYS 838 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3itmB1 ALA 839 H -0.01 0.04 0.17 -0.55 8.40 8.04 3itmB1 ALA 839 HA -0.02 0.10 0.47 -0.75 4.34 4.14 3itmB1 ALA 839 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 3itmB1 MET 840 H -0.01 0.16 0.16 -0.55 8.47 8.23 3itmB1 MET 840 HA -0.00 0.17 0.70 -0.75 4.52 4.64 3itmB1 MET 840 HB2 0.00 0.07 0.14 -0.04 2.15 2.31 3itmB1 MET 840 HB3 -0.00 -0.00 0.09 -0.04 2.03 2.07 3itmB1 MET 840 HG2 0.00 0.01 0.11 -0.04 2.63 2.71 3itmB1 MET 840 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 3itmB1 MET 840 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.90 3itmB1 GLY 841 H -0.00 0.19 0.11 -0.55 8.43 8.18 3itmB1 GLY 841 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 3itmB1 GLY 841 HA3 -0.00 0.13 0.52 -0.51 4.01 4.15 3itmB1 ASN 842 H -0.01 0.10 -1.18 -0.55 8.53 6.90 3itmB1 ASN 842 HA -0.01 0.03 0.02 -0.75 4.76 4.05 3itmB1 ASN 842 HB2 -0.00 -0.00 -0.03 -0.04 2.88 2.80 3itmB1 ASN 842 HB3 -0.00 0.12 0.15 -0.04 2.79 3.01 3itmB1 ASN 842 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 3itmB1 ASN 842 HD22 -0.00 0.02 0.07 -0.04 7.74 7.78 3itmB1 ARG 843 H -0.01 0.37 -0.32 -0.55 8.46 7.94 3itmB1 ARG 843 HA -0.01 0.25 0.92 -0.75 4.34 4.74 3itmB1 ARG 843 HB2 -0.01 0.05 -0.05 -0.04 1.90 1.85 3itmB1 ARG 843 HB3 -0.01 -0.18 0.15 -0.04 1.80 1.72 3itmB1 ARG 843 HG2 -0.00 -0.06 0.00 -0.04 1.67 1.57 3itmB1 ARG 843 HG3 -0.00 0.15 -0.07 -0.04 1.67 1.70 3itmB1 ARG 843 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3itmB1 ARG 843 HD3 -0.00 0.11 -0.13 -0.04 3.22 3.16 3itmB1 PRO 844 HA -0.04 0.06 0.44 -0.51 4.44 4.38 3itmB1 PRO 844 HB2 -0.04 0.10 -0.08 -0.04 2.28 2.21 3itmB1 PRO 844 HB3 -0.03 0.08 0.09 -0.04 2.02 2.11 3itmB1 PRO 844 HG2 -0.02 -0.09 0.10 -0.04 2.03 1.98 3itmB1 PRO 844 HG3 -0.02 0.13 0.05 -0.04 2.03 2.15 3itmB1 PRO 844 HD2 -0.01 0.20 0.23 -0.04 3.68 4.05 3itmB1 PRO 844 HD3 -0.02 0.17 -0.26 -0.04 3.65 3.51 3itmB1 MET 845 H -0.02 0.18 -0.04 -0.55 8.47 8.04 3itmB1 MET 845 HA -0.03 0.10 0.47 -0.75 4.52 4.31 3itmB1 MET 845 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 3itmB1 MET 845 HB3 -0.01 0.04 -0.14 -0.04 2.03 1.89 3itmB1 MET 845 HG2 -0.01 0.01 0.05 -0.04 2.63 2.64 3itmB1 MET 845 HG3 -0.00 0.03 0.01 -0.04 2.56 2.55 3itmB1 MET 845 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 3itmB1 GLU 846 H -0.01 0.13 -0.29 -0.55 8.60 7.88 3itmB1 GLU 846 HA -0.01 0.05 0.42 -0.75 4.29 4.00 3itmB1 GLU 846 HB2 -0.01 0.16 0.14 -0.04 2.09 2.34 3itmB1 GLU 846 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 3itmB1 GLU 846 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 3itmB1 GLU 846 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 3itmB1 MET 847 H -0.04 0.30 -0.15 -0.55 8.47 8.04 3itmB1 MET 847 HA -0.01 0.04 0.22 -0.75 4.52 4.02 3itmB1 MET 847 HB2 -0.08 0.11 0.14 -0.04 2.15 2.28 3itmB1 MET 847 HB3 -0.05 0.01 0.08 -0.04 2.03 2.03 3itmB1 MET 847 HG2 -0.03 0.14 0.11 -0.04 2.63 2.81 3itmB1 MET 847 HG3 -0.03 -0.13 0.13 -0.04 2.56 2.49 3itmB1 MET 847 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 3itmB1 MET 848 H -0.08 0.46 -0.11 -0.55 8.47 8.19 3itmB1 MET 848 HA -0.21 0.06 0.46 -0.75 4.52 4.08 3itmB1 MET 848 HB2 -0.12 0.12 0.17 -0.04 2.15 2.27 3itmB1 MET 848 HB3 -0.05 0.09 0.13 -0.04 2.03 2.16 3itmB1 MET 848 HG2 -0.07 0.01 0.00 -0.04 2.63 2.53 3itmB1 MET 848 HG3 -0.03 -0.03 -0.11 -0.04 2.56 2.35 3itmB1 MET 848 HE3 -1.22 0.01 0.02 -0.04 2.10 0.88 3itmB1 ASP 849 H -0.02 0.43 -0.16 -0.55 8.40 8.11 3itmB1 ASP 849 HA 0.02 0.06 0.60 -0.75 4.63 4.55 3itmB1 ASP 849 HB2 0.00 0.24 0.11 -0.04 2.71 3.03 3itmB1 ASP 849 HB3 0.01 -0.03 -0.12 -0.04 2.70 2.53 3itmB1 ARG 850 H 0.02 0.36 -0.17 -0.55 8.46 8.12 3itmB1 ARG 850 HA 0.06 0.11 0.68 -0.75 4.34 4.43 3itmB1 ARG 850 HB2 0.06 0.10 0.12 -0.04 1.90 2.14 3itmB1 ARG 850 HB3 0.13 -0.02 0.03 -0.04 1.80 1.90 3itmB1 ARG 850 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 3itmB1 ARG 850 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 3itmB1 ARG 850 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 3itmB1 ARG 850 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 3itmB1 GLU 851 H 0.07 0.32 -0.23 -0.55 8.60 8.22 3itmB1 GLU 851 HA 0.22 0.03 0.48 -0.75 4.29 4.27 3itmB1 GLU 851 HB2 0.01 0.25 0.25 -0.04 2.09 2.56 3itmB1 GLU 851 HB3 0.10 0.19 0.14 -0.04 1.99 2.38 3itmB1 GLU 851 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 3itmB1 GLU 851 HG3 0.43 -0.05 0.02 -0.04 2.34 2.70 3itmB1 LYS 852 H 0.08 0.17 -0.23 -0.55 8.42 7.89 3itmB1 LYS 852 HA -0.07 0.05 0.32 -0.75 4.32 3.86 3itmB1 LYS 852 HB2 0.03 0.09 0.29 -0.04 1.87 2.24 3itmB1 LYS 852 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 3itmB1 LYS 852 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.35 3itmB1 LYS 852 HG3 0.07 -0.00 0.01 -0.04 1.46 1.50 3itmB1 LYS 852 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 3itmB1 LYS 852 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 3itmB1 LYS 852 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 3itmB1 LYS 852 HE3 0.07 0.01 -0.01 -0.04 2.99 3.03 3itmB1 ALA 853 H 0.07 0.19 -0.59 -0.55 8.40 7.53 3itmB1 ALA 853 HA -0.00 0.05 0.39 -0.75 4.34 4.02 3itmB1 ALA 853 HB3 -0.05 0.09 0.06 -0.04 1.41 1.47 3itmB1 TYR 854 H 0.30 0.35 -0.37 -0.55 8.29 8.02 3itmB1 TYR 854 HA 0.01 0.12 0.84 -0.75 4.56 4.78 3itmB1 TYR 854 HB2 0.07 0.15 0.10 -0.04 3.06 3.34 3itmB1 TYR 854 HB3 0.03 -0.11 0.12 -0.04 2.98 2.98 3itmB1 TYR 854 HD2 0.03 0.07 0.09 -0.04 7.15 7.30 3itmB1 TYR 854 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 3itmB1 ILE 855 H -0.03 0.47 -0.42 -0.55 8.25 7.72 3itmB1 ILE 855 HA -0.17 -0.07 0.27 -0.75 4.18 3.45 3itmB1 ILE 855 HB -0.12 0.22 0.15 -0.04 1.89 2.09 3itmB1 ILE 855 HG12 -0.99 -0.08 0.02 -0.04 1.49 0.40 3itmB1 ILE 855 HG13 -0.56 0.04 0.10 -0.04 1.21 0.75 3itmB1 ILE 855 HG23 -0.34 -0.03 -0.14 -0.04 0.93 0.38 3itmB1 ILE 855 HD13 -0.44 0.00 0.03 -0.04 0.88 0.43 3itmB1 PRO 856 HA -0.31 0.00 0.53 -0.51 4.44 4.15 3itmB1 PRO 856 HB2 0.10 0.03 0.12 -0.04 2.28 2.49 3itmB1 PRO 856 HB3 0.35 0.21 0.14 -0.04 2.02 2.68 3itmB1 PRO 856 HG2 0.20 0.06 0.02 -0.04 2.03 2.27 3itmB1 PRO 856 HG3 0.52 -0.02 0.06 -0.04 2.03 2.55 3itmB1 PRO 856 HD2 0.03 0.34 -0.09 -0.04 3.68 3.91 3itmB1 PRO 856 HD3 0.05 0.13 0.09 -0.04 3.65 3.88 3itmB1 GLU 857 H 0.01 0.27 -0.11 -0.55 8.60 8.22 3itmB1 GLU 857 HA 0.03 0.05 0.40 -0.75 4.29 4.01 3itmB1 GLU 857 HB2 0.07 0.14 0.18 -0.04 2.09 2.44 3itmB1 GLU 857 HB3 0.08 -0.04 -0.08 -0.04 1.99 1.91 3itmB1 GLU 857 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 3itmB1 GLU 857 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 3itmB1 LEU 858 H -0.02 0.56 -0.15 -0.55 8.37 8.21 3itmB1 LEU 858 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 3itmB1 LEU 858 HB2 -0.05 0.21 0.12 -0.04 1.64 1.88 3itmB1 LEU 858 HB3 -0.04 -0.15 0.00 -0.04 1.64 1.41 3itmB1 LEU 858 HG 0.08 0.05 0.02 -0.04 1.64 1.75 3itmB1 LEU 858 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 3itmB1 LEU 858 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.83 3itmB1 GLN 859 H -0.25 0.74 -0.06 -0.55 8.47 8.35 3itmB1 GLN 859 HA -0.07 -0.05 0.48 -0.75 4.36 3.97 3itmB1 GLN 859 HB2 -0.70 0.00 0.08 -0.04 2.15 1.49 3itmB1 GLN 859 HB3 -1.03 0.17 0.18 -0.04 2.02 1.30 3itmB1 GLN 859 HG2 -2.56 0.01 -0.05 -0.04 2.40 -0.24 3itmB1 GLN 859 HG3 -0.72 -0.03 -0.15 -0.04 2.39 1.45 3itmB1 GLN 859 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.03 3itmB1 GLN 859 HE22 -0.25 0.02 0.01 -0.04 7.69 7.43 3itmB1 ILE 860 H -0.10 0.61 -0.09 -0.55 8.25 8.12 3itmB1 ILE 860 HA 0.04 0.02 0.43 -0.75 4.18 3.92 3itmB1 ILE 860 HB 0.03 0.09 0.22 -0.04 1.89 2.20 3itmB1 ILE 860 HG12 0.14 0.00 0.02 -0.04 1.49 1.62 3itmB1 ILE 860 HG13 0.13 0.03 -0.00 -0.04 1.21 1.32 3itmB1 ILE 860 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 3itmB1 ILE 860 HD13 0.11 0.00 -0.15 -0.04 0.88 0.80 3itmB1 SER 861 H 0.06 0.63 0.03 -0.55 8.46 8.63 3itmB1 SER 861 HA 0.16 0.02 0.50 -0.75 4.49 4.41 3itmB1 SER 861 HB2 0.13 0.01 0.18 -0.04 3.95 4.23 3itmB1 SER 861 HB3 0.10 0.08 0.24 -0.04 3.93 4.31 3itmB1 PHE 862 H 0.20 0.36 -0.48 -0.55 8.34 7.87 3itmB1 PHE 862 HA 0.08 -0.01 0.53 -0.75 4.62 4.46 3itmB1 PHE 862 HB2 0.05 -0.18 0.08 -0.04 3.15 3.06 3itmB1 PHE 862 HB3 0.01 0.19 0.23 -0.04 3.06 3.44 3itmB1 PHE 862 HD2 0.07 -0.01 -0.00 -0.04 7.28 7.29 3itmB1 PHE 862 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.27 3itmB1 PHE 862 HZ -0.22 0.05 -0.04 -0.04 7.32 7.07 3itmB1 MET 863 H 0.07 0.67 0.07 -0.55 8.47 8.73 3itmB1 MET 863 HA -0.25 -0.07 0.53 -0.75 4.52 3.98 3itmB1 MET 863 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 3itmB1 MET 863 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.02 3itmB1 MET 863 HG2 0.08 0.38 0.17 -0.04 2.63 3.21 3itmB1 MET 863 HG3 0.16 -0.06 0.06 -0.04 2.56 2.68 3itmB1 MET 863 HE3 0.49 -0.00 -0.15 -0.04 2.10 2.40 3itmB1 GLU 864 H -0.03 0.68 -0.01 -0.55 8.60 8.69 3itmB1 GLU 864 HA -0.07 0.04 0.33 -0.75 4.29 3.83 3itmB1 GLU 864 HB2 -0.19 0.07 0.13 -0.04 2.09 2.06 3itmB1 GLU 864 HB3 -0.35 -0.01 0.00 -0.04 1.99 1.59 3itmB1 GLU 864 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 3itmB1 GLU 864 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 3itmB1 HIS 865 H 0.01 0.36 -0.22 -0.55 8.41 8.02 3itmB1 HIS 865 HA -0.02 0.15 0.55 -0.75 4.63 4.55 3itmB1 HIS 865 HB2 0.00 0.17 0.09 -0.04 3.26 3.49 3itmB1 HIS 865 HB3 -0.03 -0.07 0.08 -0.04 3.20 3.14 3itmB1 HIS 865 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.91 3itmB1 HIS 865 HE1 0.02 -0.07 0.06 -0.04 7.75 7.71 3itmB1 ILE 866 H -0.07 0.15 -0.20 -0.55 8.25 7.58 3itmB1 ILE 866 HA 0.00 0.19 0.95 -0.75 4.18 4.57 3itmB1 ILE 866 HB -0.20 0.17 0.18 -0.04 1.89 1.99 3itmB1 ILE 866 HG12 0.08 0.01 -0.43 -0.04 1.49 1.12 3itmB1 ILE 866 HG13 0.16 -0.13 -0.07 -0.04 1.21 1.14 3itmB1 ILE 866 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3itmB1 ILE 866 HD13 0.06 0.04 0.02 -0.04 0.88 0.95 3itmB1 ALA 867 H -0.38 0.42 0.27 -0.55 8.40 8.16 3itmB1 ALA 867 HA -0.14 0.06 0.35 -0.75 4.34 3.86 3itmB1 ALA 867 HB3 -0.28 0.00 0.11 -0.04 1.41 1.20 3itmB1 MET 868 H -0.03 0.61 0.14 -0.55 8.47 8.64 3itmB1 MET 868 HA 0.24 -0.02 0.24 -0.75 4.52 4.23 3itmB1 MET 868 HB2 0.08 0.18 0.09 -0.04 2.15 2.45 3itmB1 MET 868 HB3 0.25 -0.07 -0.02 -0.04 2.03 2.15 3itmB1 MET 868 HG2 -0.01 -0.07 -0.08 -0.04 2.63 2.43 3itmB1 MET 868 HG3 -0.01 0.12 0.00 -0.04 2.56 2.63 3itmB1 MET 868 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 3itmB1 PRO 869 HA 0.13 0.01 0.46 -0.51 4.44 4.53 3itmB1 PRO 869 HB2 0.24 0.10 -0.09 -0.04 2.28 2.48 3itmB1 PRO 869 HB3 0.35 -0.02 -0.00 -0.04 2.02 2.31 3itmB1 PRO 869 HG2 0.03 0.13 -0.20 -0.04 2.03 1.95 3itmB1 PRO 869 HG3 0.09 0.02 -0.01 -0.04 2.03 2.08 3itmB1 PRO 869 HD2 0.03 -0.04 -0.71 -0.04 3.68 2.91 3itmB1 PRO 869 HD3 0.04 0.26 -0.11 -0.04 3.65 3.80 3itmB1 ILE 870 H 0.05 0.44 -0.39 -0.55 8.25 7.80 3itmB1 ILE 870 HA 0.03 -0.03 0.34 -0.75 4.18 3.77 3itmB1 ILE 870 HB -0.33 0.24 0.19 -0.04 1.89 1.94 3itmB1 ILE 870 HG12 -0.36 -0.08 -0.01 -0.04 1.49 0.99 3itmB1 ILE 870 HG13 0.03 0.03 0.03 -0.04 1.21 1.26 3itmB1 ILE 870 HG23 -0.66 -0.02 -0.24 -0.04 0.93 -0.04 3itmB1 ILE 870 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.39 3itmB1 TYR 871 H 0.10 0.49 -0.07 -0.55 8.29 8.27 3itmB1 TYR 871 HA 0.05 0.04 0.50 -0.75 4.56 4.39 3itmB1 TYR 871 HB2 0.17 0.07 0.02 -0.04 3.06 3.28 3itmB1 TYR 871 HB3 0.12 -0.08 -0.06 -0.04 2.98 2.91 3itmB1 TYR 871 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 3itmB1 TYR 871 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.68 3itmB1 LYS 872 H 0.12 0.66 -0.13 -0.55 8.42 8.52 3itmB1 LYS 872 HA -0.37 0.03 0.68 -0.75 4.32 3.91 3itmB1 LYS 872 HB2 -0.37 0.02 0.05 -0.04 1.87 1.52 3itmB1 LYS 872 HB3 -0.10 0.08 0.06 -0.04 1.79 1.79 3itmB1 LYS 872 HG2 -0.25 -0.03 -0.03 -0.04 1.46 1.11 3itmB1 LYS 872 HG3 -0.67 -0.03 0.01 -0.04 1.46 0.73 3itmB1 LYS 872 HD2 -0.15 -0.02 -0.05 -0.04 1.69 1.43 3itmB1 LYS 872 HD3 -0.09 0.03 -0.07 -0.04 1.68 1.51 3itmB1 LYS 872 HE2 -0.12 0.01 -0.07 -0.04 2.99 2.77 3itmB1 LYS 872 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.77 3itmB1 LEU 873 H -0.02 0.62 -0.13 -0.55 8.37 8.29 3itmB1 LEU 873 HA -0.08 0.02 0.42 -0.75 4.35 3.95 3itmB1 LEU 873 HB2 -0.03 0.21 0.20 -0.04 1.64 1.97 3itmB1 LEU 873 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 3itmB1 LEU 873 HG -0.10 0.05 -0.01 -0.04 1.64 1.54 3itmB1 LEU 873 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 3itmB1 LEU 873 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.56 3itmB1 LEU 874 H -0.00 0.50 -0.12 -0.55 8.37 8.21 3itmB1 LEU 874 HA 0.13 -0.02 0.27 -0.75 4.35 3.98 3itmB1 LEU 874 HB2 0.10 0.07 0.16 -0.04 1.64 1.93 3itmB1 LEU 874 HB3 0.14 0.00 -0.09 -0.04 1.64 1.65 3itmB1 LEU 874 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 3itmB1 LEU 874 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 3itmB1 LEU 874 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.89 3itmB1 GLN 875 H 0.03 0.42 -0.37 -0.55 8.47 8.00 3itmB1 GLN 875 HA 0.07 0.10 0.28 -0.75 4.36 4.06 3itmB1 GLN 875 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.12 3itmB1 GLN 875 HB3 -0.10 0.09 0.11 -0.04 2.02 2.07 3itmB1 GLN 875 HG2 -0.03 0.05 -0.25 -0.04 2.40 2.13 3itmB1 GLN 875 HG3 0.03 -0.06 0.01 -0.04 2.39 2.33 3itmB1 GLN 875 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 3itmB1 GLN 875 HE22 -0.05 0.04 -0.07 -0.04 7.69 7.57 3itmB1 ASP 876 H -0.06 0.53 -0.30 -0.55 8.40 8.03 3itmB1 ASP 876 HA -0.06 -0.02 0.36 -0.75 4.63 4.16 3itmB1 ASP 876 HB2 -0.09 0.12 0.17 -0.04 2.71 2.87 3itmB1 ASP 876 HB3 -0.08 -0.00 -0.00 -0.04 2.70 2.58 3itmB1 LEU 877 H -0.11 0.38 -0.22 -0.55 8.37 7.88 3itmB1 LEU 877 HA -0.26 0.06 0.65 -0.75 4.35 4.04 3itmB1 LEU 877 HB2 -0.34 0.09 0.10 -0.04 1.64 1.45 3itmB1 LEU 877 HB3 -0.97 -0.10 -0.03 -0.04 1.64 0.50 3itmB1 LEU 877 HG -0.16 0.06 -0.05 -0.04 1.64 1.45 3itmB1 LEU 877 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 3itmB1 LEU 877 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 3itmB1 PHE 878 H 0.01 0.85 0.04 -0.55 8.34 8.68 3itmB1 PHE 878 HA -0.05 0.21 0.95 -0.75 4.62 4.98 3itmB1 PHE 878 HB2 -0.08 -0.03 0.13 -0.04 3.15 3.12 3itmB1 PHE 878 HB3 -0.10 -0.07 0.05 -0.04 3.06 2.90 3itmB1 PHE 878 HD2 -0.32 0.09 0.02 -0.04 7.28 7.04 3itmB1 PHE 878 HE2 -1.34 -0.01 -0.09 -0.04 7.38 5.90 3itmB1 PHE 878 HZ -0.60 -0.06 -0.10 -0.04 7.32 6.52 3itmB1 PRO 879 HA 0.05 0.15 0.58 -0.51 4.44 4.71 3itmB1 PRO 879 HB2 0.06 -0.03 0.09 -0.04 2.28 2.35 3itmB1 PRO 879 HB3 0.04 -0.00 0.12 -0.04 2.02 2.13 3itmB1 PRO 879 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 3itmB1 PRO 879 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 3itmB1 PRO 879 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 3itmB1 PRO 879 HD3 -0.01 0.33 -0.14 -0.04 3.65 3.79 3itmB1 LYS 880 H 0.11 0.18 -0.21 -0.55 8.42 7.95 3itmB1 LYS 880 HA 0.08 0.02 0.38 -0.75 4.32 4.05 3itmB1 LYS 880 HB2 0.07 0.06 0.06 -0.04 1.87 2.02 3itmB1 LYS 880 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 3itmB1 LYS 880 HG2 0.06 -0.07 0.03 -0.04 1.46 1.44 3itmB1 LYS 880 HG3 0.07 0.04 0.08 -0.04 1.46 1.60 3itmB1 LYS 880 HD2 0.03 -0.02 0.10 -0.04 1.69 1.76 3itmB1 LYS 880 HD3 0.03 -0.06 0.05 -0.04 1.68 1.65 3itmB1 LYS 880 HE2 0.00 0.22 0.10 -0.04 2.99 3.28 3itmB1 LYS 880 HE3 -0.02 -0.03 0.06 -0.04 2.99 2.95 3itmB1 ALA 881 H 0.12 0.59 -0.59 -0.55 8.40 7.97 3itmB1 ALA 881 HA 0.02 0.08 0.73 -0.75 4.34 4.41 3itmB1 ALA 881 HB3 0.08 0.05 -0.04 -0.04 1.41 1.45 3itmB1 ALA 882 H 0.07 0.60 -0.14 -0.55 8.40 8.38 3itmB1 ALA 882 HA 0.09 0.04 0.39 -0.75 4.34 4.10 3itmB1 ALA 882 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 3itmB1 GLU 883 H 0.05 0.23 -0.18 -0.55 8.60 8.15 3itmB1 GLU 883 HA 0.02 0.02 0.30 -0.75 4.29 3.88 3itmB1 GLU 883 HB2 0.04 -0.01 0.07 -0.04 2.09 2.16 3itmB1 GLU 883 HB3 0.07 0.01 0.09 -0.04 1.99 2.12 3itmB1 GLU 883 HG2 0.04 0.05 -0.00 -0.04 2.34 2.38 3itmB1 GLU 883 HG3 -0.05 0.06 -0.30 -0.04 2.34 2.01 3itmB1 LEU 884 H -0.11 0.28 -0.41 -0.55 8.37 7.59 3itmB1 LEU 884 HA -0.21 0.12 0.53 -0.75 4.35 4.02 3itmB1 LEU 884 HB2 -0.04 0.13 0.11 -0.04 1.64 1.81 3itmB1 LEU 884 HB3 -0.28 -0.01 0.04 -0.04 1.64 1.35 3itmB1 LEU 884 HG -0.61 -0.06 0.05 -0.04 1.64 0.97 3itmB1 LEU 884 HD13 -0.14 0.01 0.00 -0.04 0.93 0.76 3itmB1 LEU 884 HD23 -0.94 0.00 -0.01 -0.04 0.89 -0.09 3itmB1 TYR 885 H 0.13 0.41 -0.01 -0.55 8.29 8.27 3itmB1 TYR 885 HA 0.00 0.01 0.39 -0.75 4.56 4.21 3itmB1 TYR 885 HB2 0.07 0.17 -0.08 -0.04 3.06 3.17 3itmB1 TYR 885 HB3 0.02 0.09 0.15 -0.04 2.98 3.20 3itmB1 TYR 885 HD2 0.06 -0.01 -0.13 -0.04 7.15 7.03 3itmB1 TYR 885 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.75 3itmB1 GLU 886 H 0.07 0.59 -0.03 -0.55 8.60 8.69 3itmB1 GLU 886 HA -0.20 -0.01 0.40 -0.75 4.29 3.73 3itmB1 GLU 886 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 3itmB1 GLU 886 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.86 3itmB1 GLU 886 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 3itmB1 GLU 886 HG3 0.08 -0.02 0.01 -0.04 2.34 2.36 3itmB1 ARG 887 H -0.09 0.40 -0.48 -0.55 8.46 7.73 3itmB1 ARG 887 HA -0.05 -0.03 0.54 -0.75 4.34 4.05 3itmB1 ARG 887 HB2 -0.06 0.09 0.17 -0.04 1.90 2.06 3itmB1 ARG 887 HB3 -0.13 0.09 0.23 -0.04 1.80 1.96 3itmB1 ARG 887 HG2 -0.05 0.21 -0.22 -0.04 1.67 1.57 3itmB1 ARG 887 HG3 -0.01 -0.17 -0.00 -0.04 1.67 1.44 3itmB1 ARG 887 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.09 3itmB1 ARG 887 HD3 0.01 0.14 -0.04 -0.04 3.22 3.29 3itmB1 VAL 888 H -0.19 0.58 0.04 -0.55 8.24 8.12 3itmB1 VAL 888 HA -0.07 0.19 0.53 -0.75 4.13 4.02 3itmB1 VAL 888 HB -0.17 0.08 0.09 -0.04 2.12 2.08 3itmB1 VAL 888 HG13 -0.02 -0.04 -0.04 -0.04 0.97 0.82 3itmB1 VAL 888 HG23 -0.39 0.13 -0.01 -0.04 0.95 0.64 3itmB1 ALA 889 H -0.28 0.50 -0.28 -0.55 8.40 7.80 3itmB1 ALA 889 HA -0.17 0.01 0.42 -0.75 4.34 3.84 3itmB1 ALA 889 HB3 -0.36 0.02 0.06 -0.04 1.41 1.09 3itmB1 SER 890 H -0.10 0.50 -0.23 -0.55 8.46 8.08 3itmB1 SER 890 HA -0.11 -0.01 0.41 -0.75 4.49 4.01 3itmB1 SER 890 HB2 -0.05 0.24 0.23 -0.04 3.95 4.32 3itmB1 SER 890 HB3 0.01 0.10 0.10 -0.04 3.93 4.10 3itmB1 ASN 891 H 0.03 0.67 -0.05 -0.55 8.53 8.63 3itmB1 ASN 891 HA 0.22 -0.05 0.68 -0.75 4.76 4.85 3itmB1 ASN 891 HB2 0.14 0.17 0.19 -0.04 2.88 3.34 3itmB1 ASN 891 HB3 0.35 -0.10 0.04 -0.04 2.79 3.04 3itmB1 ASN 891 HD21 0.07 0.49 -0.20 -0.04 7.03 7.34 3itmB1 ASN 891 HD22 0.07 0.18 -0.05 -0.04 7.74 7.89 3itmB1 ARG 892 H 0.07 0.60 -0.17 -0.55 8.46 8.41 3itmB1 ARG 892 HA 0.38 -0.01 0.48 -0.75 4.34 4.43 3itmB1 ARG 892 HB2 0.13 -0.08 0.15 -0.04 1.90 2.06 3itmB1 ARG 892 HB3 0.07 0.13 0.16 -0.04 1.80 2.12 3itmB1 ARG 892 HG2 -0.01 0.02 0.03 -0.04 1.67 1.66 3itmB1 ARG 892 HG3 0.02 0.07 -0.37 -0.04 1.67 1.35 3itmB1 ARG 892 HD2 0.06 -0.05 0.06 -0.04 3.22 3.24 3itmB1 ARG 892 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3itmB1 GLU 893 H -0.05 0.35 -0.42 -0.55 8.60 7.94 3itmB1 GLU 893 HA -0.07 0.03 0.59 -0.75 4.29 4.07 3itmB1 GLU 893 HB2 -0.27 0.22 0.21 -0.04 2.09 2.21 3itmB1 GLU 893 HB3 -0.28 -0.07 -0.04 -0.04 1.99 1.55 3itmB1 GLU 893 HG2 -0.11 0.12 0.02 -0.04 2.34 2.32 3itmB1 GLU 893 HG3 -0.14 -0.05 0.02 -0.04 2.34 2.11 3itmB1 HIS 894 H -0.20 0.45 -0.02 -0.55 8.41 8.09 3itmB1 HIS 894 HA -0.49 0.01 0.35 -0.75 4.63 3.76 3itmB1 HIS 894 HB2 -0.77 0.09 0.21 -0.04 3.26 2.75 3itmB1 HIS 894 HB3 -2.04 -0.05 0.02 -0.04 3.20 1.09 3itmB1 HIS 894 HD2 -0.15 0.03 -0.02 -0.04 6.97 6.79 3itmB1 HIS 894 HE1 -0.24 -0.02 0.00 -0.04 7.75 7.46 3itmB1 TRP 895 H 0.03 0.52 -0.13 -0.55 7.97 7.83 3itmB1 TRP 895 HA 0.05 0.02 0.45 -0.75 4.62 4.38 3itmB1 TRP 895 HB2 0.10 0.07 0.08 -0.04 3.23 3.44 3itmB1 TRP 895 HB3 0.12 -0.00 -0.02 -0.04 3.23 3.29 3itmB1 TRP 895 HD1 0.25 0.07 -0.16 -0.04 7.22 7.33 3itmB1 TRP 895 HE1 0.26 -0.04 -0.09 -0.04 10.20 10.29 3itmB1 TRP 895 HE3 0.23 0.03 0.08 -0.04 7.59 7.89 3itmB1 TRP 895 HZ2 -0.12 0.02 -0.35 -0.04 7.44 6.95 3itmB1 TRP 895 HZ3 0.18 0.01 -0.04 -0.04 7.13 7.24 3itmB1 TRP 895 HH2 -0.05 0.00 -0.05 -0.04 7.19 7.05 3itmB1 THR 896 H 0.11 0.41 -0.27 -0.55 8.28 7.98 3itmB1 THR 896 HA 0.11 0.03 0.37 -0.75 4.39 4.15 3itmB1 THR 896 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 3itmB1 THR 896 HG23 0.05 0.04 0.08 -0.04 1.22 1.35 3itmB1 LYS 897 H -0.08 0.45 -0.27 -0.55 8.42 7.95 3itmB1 LYS 897 HA -0.06 -0.05 0.34 -0.75 4.32 3.80 3itmB1 LYS 897 HB2 -0.17 0.05 0.12 -0.04 1.87 1.83 3itmB1 LYS 897 HB3 -0.22 0.20 0.07 -0.04 1.79 1.80 3itmB1 LYS 897 HG2 -0.12 -0.04 0.05 -0.04 1.46 1.31 3itmB1 LYS 897 HG3 -0.09 -0.04 0.10 -0.04 1.46 1.39 3itmB1 LYS 897 HD2 -0.17 0.00 -0.01 -0.04 1.69 1.47 3itmB1 LYS 897 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.47 3itmB1 LYS 897 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 3itmB1 LYS 897 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 3itmB1 VAL 898 H 0.05 0.48 -0.82 -0.55 8.24 7.40 3itmB1 VAL 898 HA 0.02 0.10 0.88 -0.75 4.13 4.39 3itmB1 VAL 898 HB 0.24 -0.04 0.10 -0.04 2.12 2.38 3itmB1 VAL 898 HG13 0.08 -0.01 0.04 -0.04 0.97 1.03 3itmB1 VAL 898 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.78 3itmB1 SER 899 H 0.03 0.25 0.02 -0.55 8.46 8.21 3itmB1 SER 899 HA 0.03 0.16 0.56 -0.75 4.49 4.48 3itmB1 SER 899 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 3itmB1 SER 899 HB3 0.02 0.18 -0.36 -0.04 3.93 3.74