============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 3 0.900 16.490 24.729 20.244 -99.200 -91.000 TYR 7 0.840 2.669 32.594 16.865 -99.200 -91.000 PHE 8 1.000 0.350 27.901 23.852 -99.200 -91.000 TYR 9 0.840 -4.308 32.066 16.950 -99.200 -91.000 PHE 22 1.000 -7.435 36.013 18.245 -99.200 -91.000 TYR 27 0.840 4.631 30.888 25.805 -99.200 -91.000 PHE 33 1.000 7.672 34.708 19.290 -99.200 -91.000 PHE 36 1.000 -4.445 41.521 18.250 -99.200 -91.000 TRP 51 1.040 14.459 36.569 21.573 -99.200 -91.000 TRP6 51 1.020 12.825 35.635 20.154 -99.200 -91.000 TYR 59 0.840 7.456 39.788 12.930 -99.200 -91.000 TRP 60 1.040 6.963 44.624 15.240 -99.200 -91.000 TRP6 60 1.020 6.791 42.961 16.921 -99.200 -91.000 PHE 67 1.000 -1.637 37.470 16.278 -99.200 -91.000 TYR 74 0.840 -10.505 31.711 16.509 -99.200 -91.000 TYR 84 0.840 -21.574 24.500 14.191 -99.200 -91.000 TYR 85 0.840 -21.495 22.078 21.766 -99.200 -91.000 HIS 93 0.900 -20.922 28.748 25.741 -99.200 -91.000 TYR 99 0.840 -0.941 28.547 15.035 -99.200 -91.000 HIS 113 0.900 2.823 19.094 18.006 -99.200 -91.000 TYR 118 0.840 -17.657 25.516 22.528 -99.200 -91.000 TYR 123 0.840 -15.037 21.923 18.538 -99.200 -91.000 TRP 133 1.040 -8.592 18.507 9.421 -99.200 -91.000 TRP6 133 1.020 -7.256 20.131 10.489 -99.200 -91.000 TRP 147 1.040 -12.410 23.644 9.535 -99.200 -91.000 TRP6 147 1.020 -10.830 23.676 11.293 -99.200 -91.000 TYR 159 0.840 2.422 28.472 10.385 -99.200 -91.000 TRP 167 1.040 8.838 33.840 9.426 -99.200 -91.000 TRP6 167 1.020 9.600 36.021 9.925 -99.200 -91.000 TYR 171 0.840 10.576 34.399 15.073 -99.200 -91.000 HIS 188 0.900 18.296 26.515 48.844 -99.200 -91.000 HIS 191 0.900 16.134 19.994 59.651 -99.200 -91.000 HIS 192 0.900 12.171 25.355 57.318 -99.200 -91.000 HIS 197 0.900 7.868 11.446 66.104 -99.200 -91.000 TRP 204 1.040 13.857 25.353 48.738 -99.200 -91.000 TRP6 204 1.020 12.065 26.714 48.030 -99.200 -91.000 PHE 208 1.000 14.080 24.900 37.138 -99.200 -91.000 TYR 209 0.840 14.611 28.850 28.720 -99.200 -91.000 TRP 217 1.040 13.601 15.046 48.910 -99.200 -91.000 TRP6 217 1.020 15.687 15.492 49.921 -99.200 -91.000 PHE 241 1.000 9.847 28.422 33.356 -99.200 -91.000 TRP 244 1.040 8.867 24.181 47.011 -99.200 -91.000 TRP6 244 1.020 7.531 22.666 48.247 -99.200 -91.000 TYR 257 0.840 15.636 10.339 54.266 -99.200 -91.000 HIS 260 0.900 19.685 10.968 43.830 -99.200 -91.000 HIS 263 0.900 17.486 22.708 33.584 -99.200 -91.000 TRP 274 1.040 19.979 20.306 56.365 -99.200 -91.000 TRP6 274 1.020 20.077 19.469 58.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxfC1 GLY 1 HA2 -0.03 -0.00 0.19 -0.51 4.01 3.66 3kxfC1 GLY 1 HA3 -0.11 -0.07 0.15 -0.51 4.01 3.46 3kxfC1 SER 2 H -0.16 0.12 -0.03 -0.55 8.46 7.85 3kxfC1 SER 2 HA 0.05 0.19 0.75 -0.75 4.49 4.72 3kxfC1 SER 2 HB2 0.02 0.05 0.12 -0.04 3.95 4.09 3kxfC1 SER 2 HB3 -0.01 -0.00 -0.00 -0.04 3.93 3.87 3kxfC1 HIS 3 H 0.27 0.19 -0.07 -0.55 8.41 8.26 3kxfC1 HIS 3 HA 0.03 0.04 0.30 -0.75 4.63 4.25 3kxfC1 HIS 3 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 3kxfC1 HIS 3 HB3 0.03 -0.03 0.09 -0.04 3.20 3.24 3kxfC1 HIS 3 HD2 0.00 0.01 -0.14 -0.04 6.97 6.80 3kxfC1 HIS 3 HE1 0.02 0.10 0.03 -0.04 7.75 7.86 3kxfC1 SER 4 H 0.16 0.17 0.30 -0.55 8.46 8.55 3kxfC1 SER 4 HA 0.13 0.12 0.75 -0.75 4.49 4.74 3kxfC1 SER 4 HB2 0.11 0.09 0.15 -0.04 3.95 4.25 3kxfC1 SER 4 HB3 0.09 0.07 0.01 -0.04 3.93 4.06 3kxfC1 MET 5 H 0.15 0.53 0.38 -0.55 8.47 8.98 3kxfC1 MET 5 HA 0.22 0.33 1.05 -0.75 4.52 5.36 3kxfC1 MET 5 HB2 0.25 0.00 0.03 -0.04 2.15 2.39 3kxfC1 MET 5 HB3 0.25 -0.13 0.17 -0.04 2.03 2.28 3kxfC1 MET 5 HG2 0.34 -0.06 -0.14 -0.04 2.63 2.73 3kxfC1 MET 5 HG3 0.35 0.18 0.11 -0.04 2.56 3.16 3kxfC1 MET 5 HE3 0.41 -0.00 0.02 -0.04 2.10 2.49 3kxfC1 ARG 6 H 0.16 0.61 0.40 -0.55 8.46 9.08 3kxfC1 ARG 6 HA -0.09 0.30 1.00 -0.75 4.34 4.81 3kxfC1 ARG 6 HB2 0.03 -0.03 0.04 -0.04 1.90 1.91 3kxfC1 ARG 6 HB3 -0.69 0.02 -0.00 -0.04 1.80 1.08 3kxfC1 ARG 6 HG2 0.02 -0.06 -0.43 -0.04 1.67 1.16 3kxfC1 ARG 6 HG3 -0.03 -0.01 -0.14 -0.04 1.67 1.45 3kxfC1 ARG 6 HD2 -0.20 -0.05 -0.19 -0.04 3.22 2.74 3kxfC1 ARG 6 HD3 -0.02 0.15 -0.08 -0.04 3.22 3.23 3kxfC1 TYR 7 H -0.43 0.71 0.41 -0.55 8.29 8.43 3kxfC1 TYR 7 HA -0.05 0.27 0.93 -0.75 4.56 4.96 3kxfC1 TYR 7 HB2 -1.25 -0.02 0.09 -0.04 3.06 1.84 3kxfC1 TYR 7 HB3 -0.12 -0.02 -0.08 -0.04 2.98 2.72 3kxfC1 TYR 7 HD2 0.12 -0.01 -0.23 -0.04 7.15 6.98 3kxfC1 TYR 7 HE2 0.30 -0.01 -0.14 -0.04 6.85 6.96 3kxfC1 PHE 8 H 0.30 0.75 0.35 -0.55 8.34 9.18 3kxfC1 PHE 8 HA 0.10 0.35 1.21 -0.75 4.62 5.53 3kxfC1 PHE 8 HB2 0.11 -0.04 0.21 -0.04 3.15 3.38 3kxfC1 PHE 8 HB3 0.07 0.04 0.03 -0.04 3.06 3.16 3kxfC1 PHE 8 HD2 0.15 0.07 -0.06 -0.04 7.28 7.41 3kxfC1 PHE 8 HE2 -0.09 -0.00 -0.10 -0.04 7.38 7.15 3kxfC1 PHE 8 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 3kxfC1 TYR 9 H 0.27 0.59 0.37 -0.55 8.29 8.98 3kxfC1 TYR 9 HA -0.24 0.20 0.98 -0.75 4.56 4.75 3kxfC1 TYR 9 HB2 0.10 -0.04 0.12 -0.04 3.06 3.19 3kxfC1 TYR 9 HB3 -0.24 0.01 -0.06 -0.04 2.98 2.65 3kxfC1 TYR 9 HD2 0.19 -0.04 -0.41 -0.04 7.15 6.85 3kxfC1 TYR 9 HE2 0.36 -0.02 -0.15 -0.04 6.85 7.00 3kxfC1 THR 10 H -0.49 0.59 0.35 -0.55 8.28 8.18 3kxfC1 THR 10 HA -0.04 0.22 0.79 -0.75 4.39 4.60 3kxfC1 THR 10 HB -0.12 0.00 0.11 -0.04 4.32 4.27 3kxfC1 THR 10 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3kxfC1 ALA 11 H -0.01 0.65 0.28 -0.55 8.40 8.77 3kxfC1 ALA 11 HA -0.02 0.43 1.18 -0.75 4.34 5.17 3kxfC1 ALA 11 HB3 0.15 -0.03 0.01 -0.04 1.41 1.50 3kxfC1 MET 12 H 0.02 0.54 0.29 -0.55 8.47 8.78 3kxfC1 MET 12 HA 0.04 0.28 1.12 -0.75 4.52 5.21 3kxfC1 MET 12 HB2 -0.00 -0.07 -0.04 -0.04 2.15 2.00 3kxfC1 MET 12 HB3 -0.00 -0.05 0.16 -0.04 2.03 2.10 3kxfC1 MET 12 HG2 -0.01 0.34 -0.13 -0.04 2.63 2.79 3kxfC1 MET 12 HG3 -0.01 -0.06 -0.07 -0.04 2.56 2.38 3kxfC1 MET 12 HE3 -0.03 0.03 -0.01 -0.04 2.10 2.06 3kxfC1 SER 13 H 0.06 0.47 0.35 -0.55 8.46 8.79 3kxfC1 SER 13 HA 0.04 0.04 0.63 -0.75 4.49 4.45 3kxfC1 SER 13 HB2 0.03 0.15 0.12 -0.04 3.95 4.21 3kxfC1 SER 13 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 3kxfC1 ARG 14 H 0.01 0.20 0.13 -0.55 8.46 8.25 3kxfC1 ARG 14 HA -0.02 0.21 1.03 -0.75 4.34 4.80 3kxfC1 ARG 14 HB2 0.00 0.08 -0.13 -0.04 1.90 1.81 3kxfC1 ARG 14 HB3 -0.01 -0.03 -0.17 -0.04 1.80 1.55 3kxfC1 ARG 14 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 3kxfC1 ARG 14 HG3 0.00 -0.02 -0.31 -0.04 1.67 1.30 3kxfC1 ARG 14 HD2 0.00 0.11 -0.31 -0.04 3.22 2.99 3kxfC1 ARG 14 HD3 -0.01 -0.07 -0.19 -0.04 3.22 2.92 3kxfC1 PRO 15 HA -0.03 0.21 0.66 -0.51 4.44 4.77 3kxfC1 PRO 15 HB2 -0.03 -0.06 0.04 -0.04 2.28 2.19 3kxfC1 PRO 15 HB3 -0.05 0.21 0.20 -0.04 2.02 2.34 3kxfC1 PRO 15 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 3kxfC1 PRO 15 HG3 -0.04 0.01 0.10 -0.04 2.03 2.06 3kxfC1 PRO 15 HD2 -0.02 0.06 0.24 -0.04 3.68 3.91 3kxfC1 PRO 15 HD3 -0.04 0.17 0.19 -0.04 3.65 3.92 3kxfC1 GLY 16 H -0.02 0.05 -0.11 -0.55 8.43 7.82 3kxfC1 GLY 16 HA2 -0.01 0.13 0.66 -0.51 4.01 4.29 3kxfC1 GLY 16 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 3kxfC1 ARG 17 H -0.01 0.06 0.10 -0.55 8.46 8.06 3kxfC1 ARG 17 HA -0.00 0.06 0.35 -0.75 4.34 4.00 3kxfC1 ARG 17 HB2 -0.00 -0.02 0.12 -0.04 1.90 1.95 3kxfC1 ARG 17 HB3 -0.00 -0.01 0.15 -0.04 1.80 1.89 3kxfC1 ARG 17 HG2 -0.00 0.04 -0.18 -0.04 1.67 1.48 3kxfC1 ARG 17 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 3kxfC1 ARG 17 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3kxfC1 ARG 17 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 3kxfC1 GLY 18 H 0.00 0.21 0.22 -0.55 8.43 8.31 3kxfC1 GLY 18 HA2 0.00 -0.07 0.26 -0.51 4.01 3.69 3kxfC1 GLY 18 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 3kxfC1 GLU 19 H 0.01 0.08 0.15 -0.55 8.60 8.30 3kxfC1 GLU 19 HA 0.02 0.10 0.72 -0.75 4.29 4.37 3kxfC1 GLU 19 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 3kxfC1 GLU 19 HB3 0.03 0.12 0.10 -0.04 1.99 2.20 3kxfC1 GLU 19 HG2 0.02 -0.00 0.06 -0.04 2.34 2.38 3kxfC1 GLU 19 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 3kxfC1 PRO 20 HA 0.04 0.15 0.55 -0.51 4.44 4.67 3kxfC1 PRO 20 HB2 0.09 -0.03 -0.14 -0.04 2.28 2.16 3kxfC1 PRO 20 HB3 0.07 0.04 -0.13 -0.04 2.02 1.96 3kxfC1 PRO 20 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 3kxfC1 PRO 20 HG3 0.05 0.01 0.13 -0.04 2.03 2.18 3kxfC1 PRO 20 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 3kxfC1 PRO 20 HD3 0.03 0.17 0.27 -0.04 3.65 4.08 3kxfC1 ARG 21 H 0.04 0.56 0.27 -0.55 8.46 8.78 3kxfC1 ARG 21 HA 0.06 0.14 0.86 -0.75 4.34 4.64 3kxfC1 ARG 21 HB2 0.01 0.08 0.00 -0.04 1.90 1.95 3kxfC1 ARG 21 HB3 0.00 0.02 0.17 -0.04 1.80 1.96 3kxfC1 ARG 21 HG2 -0.02 -0.01 -0.36 -0.04 1.67 1.24 3kxfC1 ARG 21 HG3 -0.01 -0.11 -0.00 -0.04 1.67 1.51 3kxfC1 ARG 21 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 3kxfC1 ARG 21 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 3kxfC1 PHE 22 H 0.19 0.14 0.21 -0.55 8.34 8.33 3kxfC1 PHE 22 HA -0.06 0.29 1.06 -0.75 4.62 5.15 3kxfC1 PHE 22 HB2 -0.00 0.06 0.01 -0.04 3.15 3.17 3kxfC1 PHE 22 HB3 0.08 -0.05 0.14 -0.04 3.06 3.19 3kxfC1 PHE 22 HD2 -0.11 -0.03 -0.25 -0.04 7.28 6.85 3kxfC1 PHE 22 HE2 -0.77 -0.04 -0.18 -0.04 7.38 6.34 3kxfC1 PHE 22 HZ -1.36 -0.03 -0.15 -0.04 7.32 5.74 3kxfC1 ILE 23 H -0.60 0.77 0.38 -0.55 8.25 8.25 3kxfC1 ILE 23 HA -0.16 0.25 0.98 -0.75 4.18 4.50 3kxfC1 ILE 23 HB -0.18 0.02 0.15 -0.04 1.89 1.83 3kxfC1 ILE 23 HG12 -0.10 0.01 0.21 -0.04 1.49 1.57 3kxfC1 ILE 23 HG13 -0.09 -0.07 -0.30 -0.04 1.21 0.71 3kxfC1 ILE 23 HG23 -0.12 0.02 -0.08 -0.04 0.93 0.71 3kxfC1 ILE 23 HD13 -0.08 -0.00 -0.02 -0.04 0.88 0.74 3kxfC1 ALA 24 H -0.23 0.41 0.29 -0.55 8.40 8.32 3kxfC1 ALA 24 HA -0.17 0.49 1.07 -0.75 4.34 4.97 3kxfC1 ALA 24 HB3 -0.61 -0.03 -0.06 -0.04 1.41 0.66 3kxfC1 VAL 25 H 0.16 0.52 0.34 -0.55 8.24 8.71 3kxfC1 VAL 25 HA -0.08 0.26 1.04 -0.75 4.13 4.60 3kxfC1 VAL 25 HB -0.11 0.06 0.11 -0.04 2.12 2.14 3kxfC1 VAL 25 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 3kxfC1 VAL 25 HG23 0.20 0.01 0.02 -0.04 0.95 1.14 3kxfC1 GLY 26 H -0.36 0.61 0.40 -0.55 8.43 8.53 3kxfC1 GLY 26 HA2 -0.47 0.33 1.16 -0.51 4.01 4.52 3kxfC1 GLY 26 HA3 -1.07 -0.04 0.35 -0.51 4.01 2.74 3kxfC1 TYR 27 H 0.12 0.74 0.44 -0.55 8.29 9.04 3kxfC1 TYR 27 HA 0.34 0.21 0.98 -0.75 4.56 5.34 3kxfC1 TYR 27 HB2 0.23 -0.07 0.05 -0.04 3.06 3.23 3kxfC1 TYR 27 HB3 0.24 0.19 -0.33 -0.04 2.98 3.04 3kxfC1 TYR 27 HD2 0.31 -0.01 -0.43 -0.04 7.15 6.98 3kxfC1 TYR 27 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 3kxfC1 VAL 28 H 0.55 0.65 0.21 -0.55 8.24 9.09 3kxfC1 VAL 28 HA 0.26 0.23 1.02 -0.75 4.13 4.89 3kxfC1 VAL 28 HB 0.18 0.02 0.16 -0.04 2.12 2.45 3kxfC1 VAL 28 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 3kxfC1 VAL 28 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.79 3kxfC1 ASP 29 H 0.20 0.52 0.19 -0.55 8.40 8.76 3kxfC1 ASP 29 HA 0.12 0.02 0.32 -0.75 4.63 4.33 3kxfC1 ASP 29 HB2 0.29 0.12 0.30 -0.04 2.71 3.38 3kxfC1 ASP 29 HB3 0.08 -0.01 0.20 -0.04 2.70 2.93 3kxfC1 ASP 30 H 0.30 0.21 0.19 -0.55 8.40 8.55 3kxfC1 ASP 30 HA 0.24 0.18 0.78 -0.75 4.63 5.07 3kxfC1 ASP 30 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 3kxfC1 ASP 30 HB3 0.32 0.02 0.20 -0.04 2.70 3.20 3kxfC1 THR 31 H 0.48 0.51 -0.32 -0.55 8.28 8.40 3kxfC1 THR 31 HA 0.37 0.14 0.96 -0.75 4.39 5.11 3kxfC1 THR 31 HB 0.40 0.10 0.23 -0.04 4.32 5.01 3kxfC1 THR 31 HG23 0.42 -0.00 -0.06 -0.04 1.22 1.53 3kxfC1 GLN 32 H 0.13 0.14 0.09 -0.55 8.47 8.28 3kxfC1 GLN 32 HA -0.51 0.14 0.69 -0.75 4.36 3.93 3kxfC1 GLN 32 HB2 -0.57 -0.02 0.08 -0.04 2.15 1.60 3kxfC1 GLN 32 HB3 -0.19 0.04 0.06 -0.04 2.02 1.90 3kxfC1 GLN 32 HG2 -0.43 -0.07 0.14 -0.04 2.40 1.99 3kxfC1 GLN 32 HG3 -0.87 -0.04 -0.01 -0.04 2.39 1.43 3kxfC1 GLN 32 HE21 -0.13 -0.03 -0.06 -0.04 6.97 6.71 3kxfC1 GLN 32 HE22 -0.21 0.01 0.05 -0.04 7.69 7.50 3kxfC1 PHE 33 H -0.34 0.49 0.43 -0.55 8.34 8.36 3kxfC1 PHE 33 HA -0.23 0.23 0.57 -0.75 4.62 4.43 3kxfC1 PHE 33 HB2 -0.75 -0.10 0.04 -0.04 3.15 2.30 3kxfC1 PHE 33 HB3 -0.17 0.10 -0.19 -0.04 3.06 2.76 3kxfC1 PHE 33 HD2 -0.08 0.00 -0.15 -0.04 7.28 7.00 3kxfC1 PHE 33 HE2 -0.06 0.01 -0.30 -0.04 7.38 6.98 3kxfC1 PHE 33 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 3kxfC1 VAL 34 H -0.61 0.22 0.35 -0.55 8.24 7.64 3kxfC1 VAL 34 HA -0.03 0.40 0.96 -0.75 4.13 4.70 3kxfC1 VAL 34 HB -0.12 0.03 -0.23 -0.04 2.12 1.76 3kxfC1 VAL 34 HG13 -0.67 -0.03 -0.04 -0.04 0.97 0.19 3kxfC1 VAL 34 HG23 0.32 0.03 -0.09 -0.04 0.95 1.17 3kxfC1 ARG 35 H 0.02 0.54 0.34 -0.55 8.46 8.80 3kxfC1 ARG 35 HA -0.09 0.28 0.89 -0.75 4.34 4.67 3kxfC1 ARG 35 HB2 -0.09 0.02 0.12 -0.04 1.90 1.90 3kxfC1 ARG 35 HB3 -0.11 0.01 -0.07 -0.04 1.80 1.59 3kxfC1 ARG 35 HG2 -0.08 0.05 -0.11 -0.04 1.67 1.49 3kxfC1 ARG 35 HG3 -0.06 -0.06 -0.03 -0.04 1.67 1.48 3kxfC1 ARG 35 HD2 -0.10 -0.03 -0.20 -0.04 3.22 2.84 3kxfC1 ARG 35 HD3 -0.09 0.01 -0.08 -0.04 3.22 3.02 3kxfC1 PHE 36 H -0.09 0.58 0.39 -0.55 8.34 8.68 3kxfC1 PHE 36 HA -0.08 0.16 0.71 -0.75 4.62 4.65 3kxfC1 PHE 36 HB2 -0.31 0.01 -0.11 -0.04 3.15 2.70 3kxfC1 PHE 36 HB3 -0.68 -0.06 0.05 -0.04 3.06 2.33 3kxfC1 PHE 36 HD2 0.11 -0.04 -0.32 -0.04 7.28 6.99 3kxfC1 PHE 36 HE2 0.09 0.03 -0.25 -0.04 7.38 7.21 3kxfC1 PHE 36 HZ 0.03 0.08 -0.20 -0.04 7.32 7.18 3kxfC1 ASP 37 H -0.90 0.26 0.09 -0.55 8.40 7.30 3kxfC1 ASP 37 HA -0.18 0.25 1.01 -0.75 4.63 4.96 3kxfC1 ASP 37 HB2 -0.19 0.04 -0.14 -0.04 2.71 2.38 3kxfC1 ASP 37 HB3 -0.24 -0.02 0.12 -0.04 2.70 2.51 3kxfC1 SER 38 H -0.02 0.64 0.31 -0.55 8.46 8.85 3kxfC1 SER 38 HA -0.12 0.09 0.54 -0.75 4.49 4.25 3kxfC1 SER 38 HB2 0.11 0.09 0.17 -0.04 3.95 4.29 3kxfC1 SER 38 HB3 0.29 0.00 0.24 -0.04 3.93 4.42 3kxfC1 ASP 39 H -0.09 -0.03 -0.22 -0.55 8.40 7.51 3kxfC1 ASP 39 HA -0.04 0.14 0.31 -0.75 4.63 4.29 3kxfC1 ASP 39 HB2 -0.07 -0.08 0.04 -0.04 2.71 2.56 3kxfC1 ASP 39 HB3 -0.06 0.01 -0.07 -0.04 2.70 2.55 3kxfC1 ALA 40 H -0.15 0.11 -0.42 -0.55 8.40 7.39 3kxfC1 ALA 40 HA -0.08 0.02 0.39 -0.75 4.34 3.92 3kxfC1 ALA 40 HB3 -0.13 -0.01 -0.04 -0.04 1.41 1.19 3kxfC1 ALA 41 H -0.05 0.04 0.08 -0.55 8.40 7.92 3kxfC1 ALA 41 HA -0.03 0.10 0.34 -0.75 4.34 4.00 3kxfC1 ALA 41 HB3 -0.03 -0.03 0.11 -0.04 1.41 1.43 3kxfC1 SER 42 H -0.04 0.05 -0.07 -0.55 8.46 7.86 3kxfC1 SER 42 HA -0.01 0.27 0.84 -0.75 4.49 4.83 3kxfC1 SER 42 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 3kxfC1 SER 42 HB3 -0.01 0.01 0.03 -0.04 3.93 3.93 3kxfC1 PRO 43 HA -0.20 -0.02 0.32 -0.51 4.44 4.03 3kxfC1 PRO 43 HB2 0.02 -0.08 -0.04 -0.04 2.28 2.14 3kxfC1 PRO 43 HB3 -0.55 0.14 0.05 -0.04 2.02 1.61 3kxfC1 PRO 43 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 3kxfC1 PRO 43 HG3 -0.10 0.32 0.01 -0.04 2.03 2.21 3kxfC1 PRO 43 HD2 0.02 -0.00 0.14 -0.04 3.68 3.79 3kxfC1 PRO 43 HD3 -0.02 0.48 -0.11 -0.04 3.65 3.96 3kxfC1 ARG 44 H -0.17 0.25 0.20 -0.55 8.46 8.19 3kxfC1 ARG 44 HA 0.21 0.03 0.66 -0.75 4.34 4.49 3kxfC1 ARG 44 HB2 0.01 0.15 -0.32 -0.04 1.90 1.70 3kxfC1 ARG 44 HB3 -0.02 -0.00 -0.05 -0.04 1.80 1.70 3kxfC1 ARG 44 HG2 0.09 -0.02 0.04 -0.04 1.67 1.74 3kxfC1 ARG 44 HG3 0.08 0.01 0.05 -0.04 1.67 1.77 3kxfC1 ARG 44 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.10 3kxfC1 ARG 44 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3kxfC1 THR 45 H 0.33 0.09 0.15 -0.55 8.28 8.29 3kxfC1 THR 45 HA 0.36 0.15 0.65 -0.75 4.39 4.80 3kxfC1 THR 45 HB 0.57 -0.06 0.01 -0.04 4.32 4.79 3kxfC1 THR 45 HG23 0.47 -0.02 0.14 -0.04 1.22 1.77 3kxfC1 GLU 46 H 0.11 0.55 0.43 -0.55 8.60 9.15 3kxfC1 GLU 46 HA -0.31 0.20 0.91 -0.75 4.29 4.33 3kxfC1 GLU 46 HB2 -0.07 -0.04 0.15 -0.04 2.09 2.08 3kxfC1 GLU 46 HB3 -0.13 0.14 -0.01 -0.04 1.99 1.94 3kxfC1 GLU 46 HG2 -0.16 0.01 -0.05 -0.04 2.34 2.10 3kxfC1 GLU 46 HG3 -0.10 0.14 -0.06 -0.04 2.34 2.28 3kxfC1 PRO 47 HA 0.19 0.18 0.67 -0.51 4.44 4.97 3kxfC1 PRO 47 HB2 -0.07 -0.06 -0.01 -0.04 2.28 2.10 3kxfC1 PRO 47 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3kxfC1 PRO 47 HG2 -0.21 0.02 0.09 -0.04 2.03 1.89 3kxfC1 PRO 47 HG3 -0.36 0.06 0.09 -0.04 2.03 1.78 3kxfC1 PRO 47 HD2 -0.39 0.09 0.27 -0.04 3.68 3.60 3kxfC1 PRO 47 HD3 -1.13 0.17 0.21 -0.04 3.65 2.86 3kxfC1 ARG 48 H -0.05 0.55 0.22 -0.55 8.46 8.63 3kxfC1 ARG 48 HA -0.09 0.12 0.48 -0.75 4.34 4.10 3kxfC1 ARG 48 HB2 -0.12 -0.13 -0.43 -0.04 1.90 1.19 3kxfC1 ARG 48 HB3 -0.09 0.00 0.01 -0.04 1.80 1.68 3kxfC1 ARG 48 HG2 -0.08 0.07 -0.88 -0.04 1.67 0.74 3kxfC1 ARG 48 HG3 -0.11 -0.08 -0.33 -0.04 1.67 1.11 3kxfC1 ARG 48 HD2 -0.08 0.05 0.05 -0.04 3.22 3.20 3kxfC1 ARG 48 HD3 -0.09 -0.02 -0.12 -0.04 3.22 2.96 3kxfC1 ALA 49 H -0.16 0.10 0.04 -0.55 8.40 7.84 3kxfC1 ALA 49 HA -0.13 0.14 0.41 -0.75 4.34 4.01 3kxfC1 ALA 49 HB3 -0.38 0.11 0.15 -0.04 1.41 1.24 3kxfC1 PRO 50 HA -0.03 0.04 0.36 -0.51 4.44 4.30 3kxfC1 PRO 50 HB2 0.14 0.04 0.07 -0.04 2.28 2.49 3kxfC1 PRO 50 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 3kxfC1 PRO 50 HG2 0.06 0.10 0.08 -0.04 2.03 2.23 3kxfC1 PRO 50 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3kxfC1 PRO 50 HD2 0.01 0.18 0.19 -0.04 3.68 4.02 3kxfC1 PRO 50 HD3 -0.04 0.16 0.15 -0.04 3.65 3.88 3kxfC1 TRP 51 H -0.36 0.14 -0.26 -0.55 7.97 6.94 3kxfC1 TRP 51 HA 0.05 0.14 0.36 -0.75 4.62 4.42 3kxfC1 TRP 51 HB2 0.04 0.04 -0.14 -0.04 3.23 3.13 3kxfC1 TRP 51 HB3 0.03 0.04 0.02 -0.04 3.23 3.28 3kxfC1 TRP 51 HD1 0.02 -0.01 0.00 -0.04 7.22 7.19 3kxfC1 TRP 51 HE1 0.02 0.07 -0.02 -0.04 10.20 10.23 3kxfC1 TRP 51 HE3 0.01 0.00 -0.31 -0.04 7.59 7.25 3kxfC1 TRP 51 HZ2 -0.03 0.10 -0.08 -0.04 7.44 7.39 3kxfC1 TRP 51 HZ3 -0.79 -0.04 -0.09 -0.04 7.13 6.18 3kxfC1 TRP 51 HH2 -1.18 -0.04 -0.09 -0.04 7.19 5.84 3kxfC1 ILE 52 H -0.40 0.44 -0.16 -0.55 8.25 7.58 3kxfC1 ILE 52 HA 0.08 0.19 0.86 -0.75 4.18 4.56 3kxfC1 ILE 52 HB -0.80 -0.01 0.02 -0.04 1.89 1.06 3kxfC1 ILE 52 HG12 0.19 0.01 -0.05 -0.04 1.49 1.60 3kxfC1 ILE 52 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.15 3kxfC1 ILE 52 HG23 0.05 0.16 0.07 -0.04 0.93 1.17 3kxfC1 ILE 52 HD13 -0.16 0.00 -0.02 -0.04 0.88 0.67 3kxfC1 GLU 53 H 0.04 0.21 -0.00 -0.55 8.60 8.31 3kxfC1 GLU 53 HA 0.33 0.05 0.40 -0.75 4.29 4.32 3kxfC1 GLU 53 HB2 0.07 0.15 0.09 -0.04 2.09 2.35 3kxfC1 GLU 53 HB3 0.07 0.00 0.06 -0.04 1.99 2.09 3kxfC1 GLU 53 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 3kxfC1 GLU 53 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.25 3kxfC1 GLN 54 H 0.15 0.06 -0.80 -0.55 8.47 7.34 3kxfC1 GLN 54 HA 0.13 0.08 0.38 -0.75 4.36 4.20 3kxfC1 GLN 54 HB2 0.10 -0.05 0.09 -0.04 2.15 2.25 3kxfC1 GLN 54 HB3 0.11 -0.01 0.00 -0.04 2.02 2.09 3kxfC1 GLN 54 HG2 0.17 0.19 -0.10 -0.04 2.40 2.62 3kxfC1 GLN 54 HG3 0.13 -0.02 -0.25 -0.04 2.39 2.21 3kxfC1 GLN 54 HE21 0.11 -0.03 0.09 -0.04 6.97 7.10 3kxfC1 GLN 54 HE22 0.21 0.16 0.10 -0.04 7.69 8.12 3kxfC1 GLU 55 H 0.15 0.60 -0.23 -0.55 8.60 8.58 3kxfC1 GLU 55 HA 0.01 -0.00 0.72 -0.75 4.29 4.27 3kxfC1 GLU 55 HB2 -0.51 0.05 0.08 -0.04 2.09 1.67 3kxfC1 GLU 55 HB3 -0.57 -0.14 0.07 -0.04 1.99 1.31 3kxfC1 GLU 55 HG2 -0.14 0.15 0.14 -0.04 2.34 2.44 3kxfC1 GLU 55 HG3 -1.03 -0.07 0.03 -0.04 2.34 1.23 3kxfC1 GLY 56 H 0.10 0.03 0.16 -0.55 8.43 8.18 3kxfC1 GLY 56 HA2 0.20 0.21 0.33 -0.51 4.01 4.24 3kxfC1 GLY 56 HA3 0.15 -0.03 0.38 -0.51 4.01 4.00 3kxfC1 PRO 57 HA 0.39 0.13 0.43 -0.51 4.44 4.88 3kxfC1 PRO 57 HB2 0.13 0.03 0.01 -0.04 2.28 2.41 3kxfC1 PRO 57 HB3 0.15 0.09 0.13 -0.04 2.02 2.36 3kxfC1 PRO 57 HG2 0.11 -0.01 0.10 -0.04 2.03 2.19 3kxfC1 PRO 57 HG3 0.10 0.10 0.10 -0.04 2.03 2.29 3kxfC1 PRO 57 HD2 0.13 0.08 0.25 -0.04 3.68 4.10 3kxfC1 PRO 57 HD3 0.15 0.23 0.21 -0.04 3.65 4.20 3kxfC1 GLU 58 H 0.15 0.14 -0.20 -0.55 8.60 8.13 3kxfC1 GLU 58 HA 0.09 0.10 0.42 -0.75 4.29 4.14 3kxfC1 GLU 58 HB2 0.12 -0.00 0.00 -0.04 2.09 2.16 3kxfC1 GLU 58 HB3 0.08 0.04 0.01 -0.04 1.99 2.08 3kxfC1 GLU 58 HG2 0.07 0.05 0.02 -0.04 2.34 2.44 3kxfC1 GLU 58 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 3kxfC1 TYR 59 H 0.18 0.23 -0.36 -0.55 8.29 7.79 3kxfC1 TYR 59 HA -0.10 0.05 0.39 -0.75 4.56 4.15 3kxfC1 TYR 59 HB2 -0.06 -0.06 0.05 -0.04 3.06 2.94 3kxfC1 TYR 59 HB3 -0.41 0.28 0.01 -0.04 2.98 2.82 3kxfC1 TYR 59 HD2 -1.20 0.03 -0.10 -0.04 7.15 5.84 3kxfC1 TYR 59 HE2 -1.13 0.01 -0.09 -0.04 6.85 5.60 3kxfC1 TRP 60 H 0.11 0.34 -0.12 -0.55 7.97 7.75 3kxfC1 TRP 60 HA -0.09 0.02 0.35 -0.75 4.62 4.15 3kxfC1 TRP 60 HB2 0.08 0.04 0.11 -0.04 3.23 3.42 3kxfC1 TRP 60 HB3 0.07 0.05 0.07 -0.04 3.23 3.38 3kxfC1 TRP 60 HD1 0.15 -0.04 -0.11 -0.04 7.22 7.18 3kxfC1 TRP 60 HE1 0.14 0.36 0.01 -0.04 10.20 10.67 3kxfC1 TRP 60 HE3 0.11 -0.09 -0.14 -0.04 7.59 7.42 3kxfC1 TRP 60 HZ2 0.08 0.09 -0.22 -0.04 7.44 7.34 3kxfC1 TRP 60 HZ3 0.14 -0.02 -0.36 -0.04 7.13 6.85 3kxfC1 TRP 60 HH2 0.09 -0.05 -0.11 -0.04 7.19 7.07 3kxfC1 ASP 61 H 0.19 0.50 -0.13 -0.55 8.40 8.41 3kxfC1 ASP 61 HA 0.08 0.01 0.51 -0.75 4.63 4.49 3kxfC1 ASP 61 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 3kxfC1 ASP 61 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 3kxfC1 ARG 62 H -0.05 0.51 -0.24 -0.55 8.46 8.13 3kxfC1 ARG 62 HA -0.10 -0.02 0.38 -0.75 4.34 3.85 3kxfC1 ARG 62 HB2 -0.07 0.11 0.16 -0.04 1.90 2.06 3kxfC1 ARG 62 HB3 -0.27 0.14 0.16 -0.04 1.80 1.80 3kxfC1 ARG 62 HG2 -0.20 -0.04 -0.11 -0.04 1.67 1.29 3kxfC1 ARG 62 HG3 -0.09 -0.04 0.04 -0.04 1.67 1.55 3kxfC1 ARG 62 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 3kxfC1 ARG 62 HD3 -0.14 0.00 -0.04 -0.04 3.22 3.01 3kxfC1 ASN 63 H -0.31 0.53 -0.16 -0.55 8.53 8.04 3kxfC1 ASN 63 HA -0.49 -0.00 0.46 -0.75 4.76 3.97 3kxfC1 ASN 63 HB2 -0.17 0.12 0.18 -0.04 2.88 2.98 3kxfC1 ASN 63 HB3 -0.03 -0.07 -0.05 -0.04 2.79 2.60 3kxfC1 ASN 63 HD21 -0.86 -0.03 -0.08 -0.04 7.03 6.02 3kxfC1 ASN 63 HD22 -0.75 0.02 -0.06 -0.04 7.74 6.92 3kxfC1 THR 64 H 0.02 0.79 0.08 -0.55 8.28 8.62 3kxfC1 THR 64 HA 0.10 -0.08 0.30 -0.75 4.39 3.96 3kxfC1 THR 64 HB 0.07 0.11 0.22 -0.04 4.32 4.69 3kxfC1 THR 64 HG23 0.15 0.01 -0.09 -0.04 1.22 1.25 3kxfC1 ALA 65 H -0.08 0.66 -0.20 -0.55 8.40 8.23 3kxfC1 ALA 65 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 3kxfC1 ALA 65 HB3 -0.09 0.04 0.08 -0.04 1.41 1.40 3kxfC1 ILE 66 H -0.28 0.47 -0.16 -0.55 8.25 7.73 3kxfC1 ILE 66 HA -0.23 -0.01 0.38 -0.75 4.18 3.56 3kxfC1 ILE 66 HB -0.66 0.15 0.19 -0.04 1.89 1.53 3kxfC1 ILE 66 HG12 -0.23 -0.08 0.03 -0.04 1.49 1.16 3kxfC1 ILE 66 HG13 -0.25 0.10 0.13 -0.04 1.21 1.15 3kxfC1 ILE 66 HG23 -0.33 -0.03 -0.13 -0.04 0.93 0.40 3kxfC1 ILE 66 HD13 -0.34 -0.03 -0.04 -0.04 0.88 0.44 3kxfC1 PHE 67 H -0.53 0.58 -0.07 -0.55 8.34 7.77 3kxfC1 PHE 67 HA -0.59 -0.01 0.34 -0.75 4.62 3.60 3kxfC1 PHE 67 HB2 -1.18 0.10 -0.02 -0.04 3.15 2.01 3kxfC1 PHE 67 HB3 -1.75 -0.05 -0.09 -0.04 3.06 1.13 3kxfC1 PHE 67 HD2 -0.23 -0.03 -0.17 -0.04 7.28 6.81 3kxfC1 PHE 67 HE2 0.11 -0.01 -0.17 -0.04 7.38 7.27 3kxfC1 PHE 67 HZ 0.18 -0.01 -0.19 -0.04 7.32 7.27 3kxfC1 LYS 68 H -0.24 0.68 -0.18 -0.55 8.42 8.12 3kxfC1 LYS 68 HA -0.08 0.04 0.56 -0.75 4.32 4.08 3kxfC1 LYS 68 HB2 -0.07 0.16 0.15 -0.04 1.87 2.06 3kxfC1 LYS 68 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 3kxfC1 LYS 68 HG2 0.14 -0.02 0.02 -0.04 1.46 1.56 3kxfC1 LYS 68 HG3 0.11 0.04 -0.02 -0.04 1.46 1.55 3kxfC1 LYS 68 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.56 3kxfC1 LYS 68 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 3kxfC1 LYS 68 HE2 0.10 0.00 0.00 -0.04 2.99 3.05 3kxfC1 LYS 68 HE3 0.18 0.07 -0.04 -0.04 2.99 3.16 3kxfC1 ALA 69 H -0.18 0.54 -0.10 -0.55 8.40 8.11 3kxfC1 ALA 69 HA -0.10 0.02 0.49 -0.75 4.34 4.00 3kxfC1 ALA 69 HB3 -0.12 0.04 0.12 -0.04 1.41 1.41 3kxfC1 ASN 70 H -0.29 0.53 -0.14 -0.55 8.53 8.09 3kxfC1 ASN 70 HA -0.03 0.01 0.58 -0.75 4.76 4.57 3kxfC1 ASN 70 HB2 -0.52 0.08 0.08 -0.04 2.88 2.48 3kxfC1 ASN 70 HB3 -0.51 -0.04 -0.08 -0.04 2.79 2.12 3kxfC1 ASN 70 HD21 0.05 -0.05 -0.10 -0.04 7.03 6.90 3kxfC1 ASN 70 HD22 -0.07 0.05 -0.22 -0.04 7.74 7.46 3kxfC1 THR 71 H -0.55 0.53 -0.28 -0.55 8.28 7.43 3kxfC1 THR 71 HA -0.29 -0.03 0.42 -0.75 4.39 3.73 3kxfC1 THR 71 HB -0.10 0.27 0.23 -0.04 4.32 4.67 3kxfC1 THR 71 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.19 3kxfC1 GLN 72 H -0.10 0.32 -0.41 -0.55 8.47 7.73 3kxfC1 GLN 72 HA 0.00 0.10 0.59 -0.75 4.36 4.30 3kxfC1 GLN 72 HB2 -0.05 0.07 0.17 -0.04 2.15 2.31 3kxfC1 GLN 72 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 3kxfC1 GLN 72 HG2 -0.04 0.28 0.08 -0.04 2.40 2.68 3kxfC1 GLN 72 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 3kxfC1 GLN 72 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 3kxfC1 GLN 72 HE22 -0.00 0.08 0.00 -0.04 7.69 7.73 3kxfC1 THR 73 H -0.04 0.75 0.12 -0.55 8.28 8.56 3kxfC1 THR 73 HA -0.04 0.01 0.42 -0.75 4.39 4.02 3kxfC1 THR 73 HB -0.03 0.05 0.13 -0.04 4.32 4.43 3kxfC1 THR 73 HG23 -0.13 -0.02 -0.01 -0.04 1.22 1.02 3kxfC1 TYR 74 H 0.18 0.51 -0.52 -0.55 8.29 7.90 3kxfC1 TYR 74 HA 0.07 0.02 0.77 -0.75 4.56 4.67 3kxfC1 TYR 74 HB2 0.13 0.30 0.05 -0.04 3.06 3.50 3kxfC1 TYR 74 HB3 0.18 -0.04 -0.09 -0.04 2.98 2.99 3kxfC1 TYR 74 HD2 0.11 0.09 -0.02 -0.04 7.15 7.30 3kxfC1 TYR 74 HE2 0.26 -0.02 -0.12 -0.04 6.85 6.93 3kxfC1 ARG 75 H 0.11 0.39 -0.17 -0.55 8.46 8.23 3kxfC1 ARG 75 HA 0.09 0.03 0.51 -0.75 4.34 4.21 3kxfC1 ARG 75 HB2 0.03 0.20 0.28 -0.04 1.90 2.37 3kxfC1 ARG 75 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 3kxfC1 ARG 75 HG2 0.06 -0.06 0.10 -0.04 1.67 1.74 3kxfC1 ARG 75 HG3 0.07 0.32 0.16 -0.04 1.67 2.18 3kxfC1 ARG 75 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 3kxfC1 ARG 75 HD3 0.03 -0.05 0.06 -0.04 3.22 3.21 3kxfC1 GLU 76 H 0.01 0.45 -0.22 -0.55 8.60 8.29 3kxfC1 GLU 76 HA -0.01 0.06 0.54 -0.75 4.29 4.13 3kxfC1 GLU 76 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 3kxfC1 GLU 76 HB3 -0.03 0.13 0.09 -0.04 1.99 2.14 3kxfC1 GLU 76 HG2 -0.03 -0.04 -0.17 -0.04 2.34 2.06 3kxfC1 GLU 76 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3kxfC1 SER 77 H -0.04 0.36 -0.21 -0.55 8.46 8.02 3kxfC1 SER 77 HA -0.06 0.00 0.41 -0.75 4.49 4.09 3kxfC1 SER 77 HB2 -0.14 0.08 0.22 -0.04 3.95 4.08 3kxfC1 SER 77 HB3 -0.13 -0.08 0.04 -0.04 3.93 3.72 3kxfC1 LEU 78 H 0.03 0.51 -0.40 -0.55 8.37 7.97 3kxfC1 LEU 78 HA 0.02 0.01 0.53 -0.75 4.35 4.16 3kxfC1 LEU 78 HB2 0.09 0.16 0.09 -0.04 1.64 1.94 3kxfC1 LEU 78 HB3 0.09 -0.02 0.02 -0.04 1.64 1.69 3kxfC1 LEU 78 HG 0.17 0.01 -0.06 -0.04 1.64 1.72 3kxfC1 LEU 78 HD13 0.14 0.02 -0.26 -0.04 0.93 0.79 3kxfC1 LEU 78 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.95 3kxfC1 ARG 79 H -0.01 0.33 -0.21 -0.55 8.46 8.01 3kxfC1 ARG 79 HA -0.01 0.14 0.73 -0.75 4.34 4.45 3kxfC1 ARG 79 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 3kxfC1 ARG 79 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 3kxfC1 ARG 79 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3kxfC1 ARG 79 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 3kxfC1 ARG 79 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3kxfC1 ARG 79 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 3kxfC1 ASN 80 H -0.10 0.50 -0.12 -0.55 8.53 8.25 3kxfC1 ASN 80 HA -0.32 0.07 0.52 -0.75 4.76 4.28 3kxfC1 ASN 80 HB2 -0.13 0.10 0.14 -0.04 2.88 2.94 3kxfC1 ASN 80 HB3 -0.37 -0.06 0.02 -0.04 2.79 2.34 3kxfC1 ASN 80 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 3kxfC1 ASN 80 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 3kxfC1 LEU 81 H -0.18 0.33 -0.26 -0.55 8.37 7.72 3kxfC1 LEU 81 HA -0.17 0.05 0.57 -0.75 4.35 4.04 3kxfC1 LEU 81 HB2 -0.24 0.22 0.16 -0.04 1.64 1.74 3kxfC1 LEU 81 HB3 -0.65 -0.03 -0.02 -0.04 1.64 0.90 3kxfC1 LEU 81 HG -0.16 -0.08 0.02 -0.04 1.64 1.38 3kxfC1 LEU 81 HD13 0.03 0.03 -0.06 -0.04 0.93 0.88 3kxfC1 LEU 81 HD23 -1.06 -0.02 -0.03 -0.04 0.89 -0.26 3kxfC1 ARG 82 H -0.08 0.34 -0.29 -0.55 8.46 7.87 3kxfC1 ARG 82 HA 0.00 0.01 0.78 -0.75 4.34 4.38 3kxfC1 ARG 82 HB2 0.09 0.15 0.06 -0.04 1.90 2.16 3kxfC1 ARG 82 HB3 0.11 -0.02 0.08 -0.04 1.80 1.93 3kxfC1 ARG 82 HG2 -0.01 0.05 0.09 -0.04 1.67 1.75 3kxfC1 ARG 82 HG3 0.02 0.01 -0.11 -0.04 1.67 1.56 3kxfC1 ARG 82 HD2 0.03 -0.13 0.06 -0.04 3.22 3.15 3kxfC1 ARG 82 HD3 0.08 0.34 0.13 -0.04 3.22 3.73 3kxfC1 GLY 83 H -0.17 0.18 -0.45 -0.55 8.43 7.43 3kxfC1 GLY 83 HA2 -0.02 0.12 0.65 -0.51 4.01 4.24 3kxfC1 GLY 83 HA3 -0.16 0.09 0.32 -0.51 4.01 3.75 3kxfC1 TYR 84 H -0.13 0.23 -0.14 -0.55 8.29 7.70 3kxfC1 TYR 84 HA 0.04 0.11 0.55 -0.75 4.56 4.51 3kxfC1 TYR 84 HB2 0.20 0.07 0.09 -0.04 3.06 3.38 3kxfC1 TYR 84 HB3 0.10 -0.15 0.11 -0.04 2.98 3.00 3kxfC1 TYR 84 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 3kxfC1 TYR 84 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 3kxfC1 TYR 85 H 0.28 0.15 -0.49 -0.55 8.29 7.68 3kxfC1 TYR 85 HA 0.06 0.15 0.74 -0.75 4.56 4.75 3kxfC1 TYR 85 HB2 0.05 0.12 0.13 -0.04 3.06 3.31 3kxfC1 TYR 85 HB3 0.05 -0.01 0.11 -0.04 2.98 3.09 3kxfC1 TYR 85 HD2 0.10 -0.05 -0.13 -0.04 7.15 7.03 3kxfC1 TYR 85 HE2 0.13 -0.06 -0.03 -0.04 6.85 6.85 3kxfC1 ASN 86 H 0.12 0.19 -0.48 -0.55 8.53 7.82 3kxfC1 ASN 86 HA 0.06 0.11 0.28 -0.75 4.76 4.46 3kxfC1 ASN 86 HB2 0.05 -0.04 -0.15 -0.04 2.88 2.70 3kxfC1 ASN 86 HB3 0.05 0.04 0.15 -0.04 2.79 2.98 3kxfC1 ASN 86 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 3kxfC1 ASN 86 HD22 0.04 0.02 0.14 -0.04 7.74 7.90 3kxfC1 GLN 87 H 0.14 -0.02 -0.41 -0.55 8.47 7.63 3kxfC1 GLN 87 HA 0.11 0.03 0.68 -0.75 4.36 4.43 3kxfC1 GLN 87 HB2 0.09 -0.03 0.10 -0.04 2.15 2.27 3kxfC1 GLN 87 HB3 0.23 -0.03 -0.02 -0.04 2.02 2.16 3kxfC1 GLN 87 HG2 0.15 -0.02 0.01 -0.04 2.40 2.49 3kxfC1 GLN 87 HG3 0.20 0.10 -0.07 -0.04 2.39 2.58 3kxfC1 GLN 87 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 3kxfC1 GLN 87 HE22 0.14 0.00 -0.01 -0.04 7.69 7.78 3kxfC1 SER 88 H 0.10 -0.00 0.08 -0.55 8.46 8.09 3kxfC1 SER 88 HA 0.05 0.21 0.43 -0.75 4.49 4.42 3kxfC1 SER 88 HB2 0.03 -0.01 0.22 -0.04 3.95 4.15 3kxfC1 SER 88 HB3 0.04 0.10 0.12 -0.04 3.93 4.15 3kxfC1 GLU 89 H 0.03 -0.07 0.20 -0.55 8.60 8.22 3kxfC1 GLU 89 HA 0.04 0.32 0.90 -0.75 4.29 4.80 3kxfC1 GLU 89 HB2 0.02 -0.08 0.08 -0.04 2.09 2.06 3kxfC1 GLU 89 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 3kxfC1 GLU 89 HG2 0.03 0.14 -0.17 -0.04 2.34 2.30 3kxfC1 GLU 89 HG3 0.02 -0.06 -0.10 -0.04 2.34 2.16 3kxfC1 ALA 90 H 0.01 -0.10 0.16 -0.55 8.40 7.93 3kxfC1 ALA 90 HA -0.02 0.19 0.46 -0.75 4.34 4.22 3kxfC1 ALA 90 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 3kxfC1 GLY 91 H -0.01 -0.08 -0.34 -0.55 8.43 7.45 3kxfC1 GLY 91 HA2 -0.15 0.02 0.38 -0.51 4.01 3.75 3kxfC1 GLY 91 HA3 -0.14 -0.04 0.14 -0.51 4.01 3.46 3kxfC1 SER 92 H -0.21 0.12 0.17 -0.55 8.46 7.99 3kxfC1 SER 92 HA -0.20 0.09 0.52 -0.75 4.49 4.15 3kxfC1 SER 92 HB2 -0.09 0.01 0.01 -0.04 3.95 3.84 3kxfC1 SER 92 HB3 -0.11 -0.09 0.14 -0.04 3.93 3.82 3kxfC1 HIS 93 H -0.06 0.14 0.19 -0.55 8.41 8.13 3kxfC1 HIS 93 HA -0.12 0.20 0.90 -0.75 4.63 4.86 3kxfC1 HIS 93 HB2 0.08 0.02 -0.02 -0.04 3.26 3.30 3kxfC1 HIS 93 HB3 -0.32 -0.11 0.08 -0.04 3.20 2.81 3kxfC1 HIS 93 HD2 0.06 0.07 -0.09 -0.04 6.97 6.96 3kxfC1 HIS 93 HE1 -0.01 -0.04 -0.13 -0.04 7.75 7.53 3kxfC1 ILE 94 H -0.10 0.09 0.21 -0.55 8.25 7.90 3kxfC1 ILE 94 HA 0.08 0.41 1.11 -0.75 4.18 5.02 3kxfC1 ILE 94 HB -0.02 -0.07 -0.00 -0.04 1.89 1.76 3kxfC1 ILE 94 HG12 0.01 0.03 -0.14 -0.04 1.49 1.34 3kxfC1 ILE 94 HG13 0.00 0.04 -0.55 -0.04 1.21 0.66 3kxfC1 ILE 94 HG23 0.03 -0.00 -0.34 -0.04 0.93 0.57 3kxfC1 ILE 94 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3kxfC1 ILE 95 H 0.16 0.54 0.33 -0.55 8.25 8.73 3kxfC1 ILE 95 HA 0.17 0.31 1.16 -0.75 4.18 5.06 3kxfC1 ILE 95 HB 0.31 -0.04 0.16 -0.04 1.89 2.28 3kxfC1 ILE 95 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 3kxfC1 ILE 95 HG13 0.24 -0.07 -0.08 -0.04 1.21 1.25 3kxfC1 ILE 95 HG23 0.19 0.01 -0.03 -0.04 0.93 1.06 3kxfC1 ILE 95 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 3kxfC1 GLN 96 H 0.13 0.55 0.29 -0.55 8.47 8.89 3kxfC1 GLN 96 HA 0.12 0.33 0.93 -0.75 4.36 4.99 3kxfC1 GLN 96 HB2 0.12 -0.07 -0.04 -0.04 2.15 2.11 3kxfC1 GLN 96 HB3 0.14 0.03 0.03 -0.04 2.02 2.17 3kxfC1 GLN 96 HG2 0.07 0.09 0.01 -0.04 2.40 2.53 3kxfC1 GLN 96 HG3 0.06 -0.08 -0.38 -0.04 2.39 1.96 3kxfC1 GLN 96 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 3kxfC1 GLN 96 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 3kxfC1 ARG 97 H 0.19 0.56 0.29 -0.55 8.46 8.95 3kxfC1 ARG 97 HA 0.19 0.19 0.75 -0.75 4.34 4.73 3kxfC1 ARG 97 HB2 0.30 0.01 -0.21 -0.04 1.90 1.96 3kxfC1 ARG 97 HB3 0.18 -0.11 0.07 -0.04 1.80 1.89 3kxfC1 ARG 97 HG2 0.19 0.02 -0.20 -0.04 1.67 1.64 3kxfC1 ARG 97 HG3 0.23 0.07 -0.01 -0.04 1.67 1.91 3kxfC1 ARG 97 HD2 0.28 -0.02 -0.08 -0.04 3.22 3.36 3kxfC1 ARG 97 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 3kxfC1 MET 98 H 0.15 0.68 0.23 -0.55 8.47 8.99 3kxfC1 MET 98 HA -0.22 0.27 0.99 -0.75 4.52 4.81 3kxfC1 MET 98 HB2 0.17 0.02 0.01 -0.04 2.15 2.31 3kxfC1 MET 98 HB3 0.11 -0.05 0.14 -0.04 2.03 2.18 3kxfC1 MET 98 HG2 -0.03 -0.07 -0.21 -0.04 2.63 2.28 3kxfC1 MET 98 HG3 -0.32 0.05 -0.05 -0.04 2.56 2.20 3kxfC1 MET 98 HE3 0.08 -0.02 -0.03 -0.04 2.10 2.09 3kxfC1 TYR 99 H -0.28 0.54 0.32 -0.55 8.29 8.31 3kxfC1 TYR 99 HA 0.09 0.22 0.71 -0.75 4.56 4.82 3kxfC1 TYR 99 HB2 0.10 0.08 0.30 -0.04 3.06 3.50 3kxfC1 TYR 99 HB3 0.02 -0.04 -0.09 -0.04 2.98 2.83 3kxfC1 TYR 99 HD2 -0.07 0.01 -0.15 -0.04 7.15 6.90 3kxfC1 TYR 99 HE2 -0.72 -0.02 -0.12 -0.04 6.85 5.95 3kxfC1 GLY 100 H 0.35 0.47 0.42 -0.55 8.43 9.12 3kxfC1 GLY 100 HA2 0.35 -0.06 0.38 -0.51 4.01 4.17 3kxfC1 GLY 100 HA3 0.15 0.43 0.83 -0.51 4.01 4.91 3kxfC1 CYS 101 H 0.19 0.25 0.32 -0.55 8.50 8.72 3kxfC1 CYS 101 HA 0.13 0.20 1.07 -0.75 4.58 5.23 3kxfC1 CYS 101 HB2 0.05 0.09 -0.04 -0.04 2.97 3.03 3kxfC1 CYS 101 HB3 0.05 -0.01 -0.00 -0.04 2.97 2.97 3kxfC1 ASP 102 H 0.08 0.45 0.36 -0.55 8.40 8.74 3kxfC1 ASP 102 HA 0.11 0.21 1.05 -0.75 4.63 5.25 3kxfC1 ASP 102 HB2 0.08 -0.25 0.25 -0.04 2.71 2.75 3kxfC1 ASP 102 HB3 0.09 0.13 0.01 -0.04 2.70 2.89 3kxfC1 LEU 103 H 0.09 0.71 0.26 -0.55 8.37 8.88 3kxfC1 LEU 103 HA 0.04 0.08 0.66 -0.75 4.35 4.37 3kxfC1 LEU 103 HB2 0.07 -0.07 -0.06 -0.04 1.64 1.53 3kxfC1 LEU 103 HB3 0.09 0.00 0.04 -0.04 1.64 1.73 3kxfC1 LEU 103 HG 0.01 0.16 -0.09 -0.04 1.64 1.68 3kxfC1 LEU 103 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.75 3kxfC1 LEU 103 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 3kxfC1 GLY 104 H 0.02 0.75 0.31 -0.55 8.43 8.96 3kxfC1 GLY 104 HA2 0.02 0.17 0.60 -0.51 4.01 4.29 3kxfC1 GLY 104 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 3kxfC1 PRO 105 HA 0.01 0.19 0.47 -0.51 4.44 4.60 3kxfC1 PRO 105 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 3kxfC1 PRO 105 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 3kxfC1 PRO 105 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 3kxfC1 PRO 105 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3kxfC1 PRO 105 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 3kxfC1 PRO 105 HD3 0.01 0.17 0.25 -0.04 3.65 4.03 3kxfC1 ASP 106 H -0.00 0.07 -0.17 -0.55 8.40 7.75 3kxfC1 ASP 106 HA -0.01 0.15 0.47 -0.75 4.63 4.49 3kxfC1 ASP 106 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 3kxfC1 ASP 106 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 3kxfC1 GLY 107 H -0.01 0.23 -0.50 -0.55 8.43 7.60 3kxfC1 GLY 107 HA2 -0.02 0.09 0.23 -0.51 4.01 3.80 3kxfC1 GLY 107 HA3 -0.03 0.15 0.72 -0.51 4.01 4.34 3kxfC1 ARG 108 H -0.01 -0.07 -0.11 -0.55 8.46 7.72 3kxfC1 ARG 108 HA -0.02 0.25 0.80 -0.75 4.34 4.61 3kxfC1 ARG 108 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.81 3kxfC1 ARG 108 HB3 -0.01 -0.11 0.20 -0.04 1.80 1.83 3kxfC1 ARG 108 HG2 -0.02 0.11 -0.09 -0.04 1.67 1.63 3kxfC1 ARG 108 HG3 -0.02 0.01 -0.36 -0.04 1.67 1.25 3kxfC1 ARG 108 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3kxfC1 ARG 108 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 3kxfC1 LEU 109 H -0.01 0.15 0.15 -0.55 8.37 8.12 3kxfC1 LEU 109 HA 0.01 0.19 0.55 -0.75 4.35 4.34 3kxfC1 LEU 109 HB2 -0.01 0.07 0.13 -0.04 1.64 1.78 3kxfC1 LEU 109 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 3kxfC1 LEU 109 HG -0.02 -0.04 -0.31 -0.04 1.64 1.23 3kxfC1 LEU 109 HD13 0.01 0.11 -0.01 -0.04 0.93 1.00 3kxfC1 LEU 109 HD23 -0.02 0.01 -0.32 -0.04 0.89 0.52 3kxfC1 LEU 110 H 0.02 0.87 0.35 -0.55 8.37 9.06 3kxfC1 LEU 110 HA 0.00 0.09 0.75 -0.75 4.35 4.43 3kxfC1 LEU 110 HB2 0.02 0.02 -0.35 -0.04 1.64 1.30 3kxfC1 LEU 110 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.49 3kxfC1 LEU 110 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 3kxfC1 LEU 110 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3kxfC1 LEU 110 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.70 3kxfC1 ARG 111 H 0.00 0.19 0.26 -0.55 8.46 8.36 3kxfC1 ARG 111 HA -0.07 0.07 0.19 -0.75 4.34 3.78 3kxfC1 ARG 111 HB2 -0.14 -0.01 0.19 -0.04 1.90 1.91 3kxfC1 ARG 111 HB3 -0.05 0.24 0.23 -0.04 1.80 2.17 3kxfC1 ARG 111 HG2 0.01 -0.03 -0.15 -0.04 1.67 1.46 3kxfC1 ARG 111 HG3 -0.21 -0.02 -0.22 -0.04 1.67 1.18 3kxfC1 ARG 111 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 3kxfC1 ARG 111 HD3 0.10 -0.02 -0.07 -0.04 3.22 3.18 3kxfC1 GLY 112 H -0.14 0.17 0.16 -0.55 8.43 8.07 3kxfC1 GLY 112 HA2 -0.04 0.23 1.03 -0.51 4.01 4.73 3kxfC1 GLY 112 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 3kxfC1 HIS 113 H 0.16 0.54 0.41 -0.55 8.41 8.97 3kxfC1 HIS 113 HA 0.08 0.13 0.72 -0.75 4.63 4.81 3kxfC1 HIS 113 HB2 0.09 -0.02 -0.01 -0.04 3.26 3.28 3kxfC1 HIS 113 HB3 0.08 -0.05 0.07 -0.04 3.20 3.27 3kxfC1 HIS 113 HD2 0.06 0.08 -0.28 -0.04 6.97 6.78 3kxfC1 HIS 113 HE1 0.03 -0.01 -0.12 -0.04 7.75 7.60 3kxfC1 ASP 114 H 0.22 0.15 0.10 -0.55 8.40 8.32 3kxfC1 ASP 114 HA 0.28 0.27 0.65 -0.75 4.63 5.07 3kxfC1 ASP 114 HB2 0.22 0.05 -0.15 -0.04 2.71 2.79 3kxfC1 ASP 114 HB3 0.38 -0.16 0.19 -0.04 2.70 3.07 3kxfC1 GLN 115 H 0.21 0.26 0.26 -0.55 8.47 8.65 3kxfC1 GLN 115 HA 0.23 0.07 0.95 -0.75 4.36 4.86 3kxfC1 GLN 115 HB2 0.15 -0.01 0.15 -0.04 2.15 2.41 3kxfC1 GLN 115 HB3 0.16 0.08 0.10 -0.04 2.02 2.32 3kxfC1 GLN 115 HG2 0.14 0.04 0.05 -0.04 2.40 2.58 3kxfC1 GLN 115 HG3 0.17 -0.08 0.09 -0.04 2.39 2.53 3kxfC1 GLN 115 HE21 0.08 0.03 -0.01 -0.04 6.97 7.03 3kxfC1 GLN 115 HE22 0.10 0.01 0.01 -0.04 7.69 7.77 3kxfC1 SER 116 H 0.22 0.63 0.49 -0.55 8.46 9.25 3kxfC1 SER 116 HA 0.19 0.20 0.81 -0.75 4.49 4.94 3kxfC1 SER 116 HB2 0.20 -0.13 0.18 -0.04 3.95 4.16 3kxfC1 SER 116 HB3 0.15 0.06 0.25 -0.04 3.93 4.34 3kxfC1 ALA 117 H 0.13 0.58 0.33 -0.55 8.40 8.89 3kxfC1 ALA 117 HA 0.23 0.04 0.65 -0.75 4.34 4.51 3kxfC1 ALA 117 HB3 0.13 0.04 -0.26 -0.04 1.41 1.29 3kxfC1 TYR 118 H 0.28 0.56 0.20 -0.55 8.29 8.79 3kxfC1 TYR 118 HA -0.07 0.29 1.15 -0.75 4.56 5.17 3kxfC1 TYR 118 HB2 -0.31 -0.07 0.01 -0.04 3.06 2.64 3kxfC1 TYR 118 HB3 0.17 0.03 0.09 -0.04 2.98 3.23 3kxfC1 TYR 118 HD2 -0.19 0.04 -0.00 -0.04 7.15 6.96 3kxfC1 TYR 118 HE2 -0.64 0.01 -0.09 -0.04 6.85 6.10 3kxfC1 ASP 119 H -0.35 0.57 0.34 -0.55 8.40 8.41 3kxfC1 ASP 119 HA -0.21 -0.05 0.46 -0.75 4.63 4.07 3kxfC1 ASP 119 HB2 -0.36 0.02 -0.26 -0.04 2.71 2.08 3kxfC1 ASP 119 HB3 -0.17 0.04 0.15 -0.04 2.70 2.69 3kxfC1 GLY 120 H 0.01 0.15 -0.91 -0.55 8.43 7.13 3kxfC1 GLY 120 HA2 0.02 -0.04 0.25 -0.51 4.01 3.74 3kxfC1 GLY 120 HA3 0.01 0.18 0.83 -0.51 4.01 4.52 3kxfC1 LYS 121 H 0.06 0.42 0.20 -0.55 8.42 8.54 3kxfC1 LYS 121 HA 0.07 0.18 0.98 -0.75 4.32 4.80 3kxfC1 LYS 121 HB2 0.07 -0.07 0.18 -0.04 1.87 2.01 3kxfC1 LYS 121 HB3 0.06 0.00 0.02 -0.04 1.79 1.83 3kxfC1 LYS 121 HG2 0.11 -0.00 0.06 -0.04 1.46 1.58 3kxfC1 LYS 121 HG3 0.15 0.16 -0.08 -0.04 1.46 1.65 3kxfC1 LYS 121 HD2 0.08 -0.01 0.04 -0.04 1.69 1.75 3kxfC1 LYS 121 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 3kxfC1 LYS 121 HE2 0.14 0.06 0.03 -0.04 2.99 3.17 3kxfC1 LYS 121 HE3 0.09 -0.03 0.03 -0.04 2.99 3.05 3kxfC1 ASP 122 H 0.09 0.09 0.17 -0.55 8.40 8.20 3kxfC1 ASP 122 HA 0.14 0.09 0.42 -0.75 4.63 4.52 3kxfC1 ASP 122 HB2 0.08 0.00 0.08 -0.04 2.71 2.82 3kxfC1 ASP 122 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 3kxfC1 TYR 123 H 0.20 0.28 0.12 -0.55 8.29 8.34 3kxfC1 TYR 123 HA 0.05 0.10 0.77 -0.75 4.56 4.73 3kxfC1 TYR 123 HB2 0.10 -0.07 -0.16 -0.04 3.06 2.89 3kxfC1 TYR 123 HB3 0.05 -0.19 0.01 -0.04 2.98 2.80 3kxfC1 TYR 123 HD2 0.01 0.03 0.00 -0.04 7.15 7.16 3kxfC1 TYR 123 HE2 -0.15 0.03 -0.04 -0.04 6.85 6.64 3kxfC1 ILE 124 H 0.33 0.18 0.16 -0.55 8.25 8.38 3kxfC1 ILE 124 HA 0.03 0.33 1.01 -0.75 4.18 4.80 3kxfC1 ILE 124 HB -0.23 -0.03 -0.00 -0.04 1.89 1.59 3kxfC1 ILE 124 HG12 0.06 0.02 -0.22 -0.04 1.49 1.31 3kxfC1 ILE 124 HG13 -0.00 0.00 -0.18 -0.04 1.21 0.99 3kxfC1 ILE 124 HG23 -0.16 0.00 -0.01 -0.04 0.93 0.73 3kxfC1 ILE 124 HD13 -0.88 0.01 -0.08 -0.04 0.88 -0.11 3kxfC1 ALA 125 H 0.24 0.38 0.19 -0.55 8.40 8.66 3kxfC1 ALA 125 HA 0.36 0.27 0.84 -0.75 4.34 5.05 3kxfC1 ALA 125 HB3 0.17 0.02 0.02 -0.04 1.41 1.59 3kxfC1 LEU 126 H 0.39 0.29 0.08 -0.55 8.37 8.58 3kxfC1 LEU 126 HA -0.36 0.07 0.59 -0.75 4.35 3.89 3kxfC1 LEU 126 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3kxfC1 LEU 126 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3kxfC1 LEU 126 HG -0.31 0.12 -0.01 -0.04 1.64 1.40 3kxfC1 LEU 126 HD13 -1.42 0.03 -0.17 -0.04 0.93 -0.66 3kxfC1 LEU 126 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 3kxfC1 ASN 127 H -0.28 0.15 0.28 -0.55 8.53 8.13 3kxfC1 ASN 127 HA -0.04 0.28 0.85 -0.75 4.76 5.10 3kxfC1 ASN 127 HB2 -0.11 -0.15 0.14 -0.04 2.88 2.72 3kxfC1 ASN 127 HB3 -0.05 -0.06 0.20 -0.04 2.79 2.84 3kxfC1 ASN 127 HD21 0.00 0.03 -0.28 -0.04 7.03 6.74 3kxfC1 ASN 127 HD22 -0.04 -0.05 -0.09 -0.04 7.74 7.51 3kxfC1 GLU 128 H -0.05 0.18 0.18 -0.55 8.60 8.37 3kxfC1 GLU 128 HA -0.08 0.19 0.45 -0.75 4.29 4.09 3kxfC1 GLU 128 HB2 -0.04 0.03 0.15 -0.04 2.09 2.19 3kxfC1 GLU 128 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 3kxfC1 GLU 128 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 3kxfC1 GLU 128 HG3 -0.06 0.01 0.17 -0.04 2.34 2.42 3kxfC1 ASP 129 H -0.07 0.01 -0.10 -0.55 8.40 7.68 3kxfC1 ASP 129 HA -0.06 0.19 0.54 -0.75 4.63 4.55 3kxfC1 ASP 129 HB2 -0.06 0.08 0.04 -0.04 2.71 2.74 3kxfC1 ASP 129 HB3 -0.05 0.04 0.06 -0.04 2.70 2.71 3kxfC1 LEU 130 H -0.13 0.20 -0.61 -0.55 8.37 7.27 3kxfC1 LEU 130 HA -0.22 0.03 0.25 -0.75 4.35 3.66 3kxfC1 LEU 130 HB2 -0.08 0.16 0.05 -0.04 1.64 1.73 3kxfC1 LEU 130 HB3 -0.09 -0.07 0.14 -0.04 1.64 1.58 3kxfC1 LEU 130 HG -0.08 0.21 -0.27 -0.04 1.64 1.46 3kxfC1 LEU 130 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 3kxfC1 LEU 130 HD23 -0.09 0.03 -0.00 -0.04 0.89 0.78 3kxfC1 SER 131 H -0.25 -0.26 -0.08 -0.55 8.46 7.32 3kxfC1 SER 131 HA -0.18 0.13 0.61 -0.75 4.49 4.30 3kxfC1 SER 131 HB2 -0.06 -0.04 0.00 -0.04 3.95 3.82 3kxfC1 SER 131 HB3 -0.07 0.17 -0.19 -0.04 3.93 3.79 3kxfC1 SER 132 H -0.31 -0.08 0.17 -0.55 8.46 7.70 3kxfC1 SER 132 HA -0.16 0.19 0.51 -0.75 4.49 4.28 3kxfC1 SER 132 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 3kxfC1 SER 132 HB3 -0.03 0.14 0.06 -0.04 3.93 4.06 3kxfC1 TRP 133 H 0.20 0.22 0.13 -0.55 7.97 7.97 3kxfC1 TRP 133 HA 0.05 0.22 0.91 -0.75 4.62 5.05 3kxfC1 TRP 133 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.18 3kxfC1 TRP 133 HB3 -0.00 0.02 -0.15 -0.04 3.23 3.06 3kxfC1 TRP 133 HD1 0.09 0.03 -0.07 -0.04 7.22 7.23 3kxfC1 TRP 133 HE1 0.19 -0.07 -0.19 -0.04 10.20 10.09 3kxfC1 TRP 133 HE3 0.14 -0.01 -0.49 -0.04 7.59 7.19 3kxfC1 TRP 133 HZ2 0.16 -0.03 -0.38 -0.04 7.44 7.14 3kxfC1 TRP 133 HZ3 0.27 0.10 -0.05 -0.04 7.13 7.41 3kxfC1 TRP 133 HH2 0.15 0.04 -0.12 -0.04 7.19 7.22 3kxfC1 THR 134 H 0.20 0.76 0.28 -0.55 8.28 8.98 3kxfC1 THR 134 HA 0.07 0.12 0.93 -0.75 4.39 4.76 3kxfC1 THR 134 HB 0.09 0.02 0.24 -0.04 4.32 4.63 3kxfC1 THR 134 HG23 0.04 0.03 -0.02 -0.04 1.22 1.22 3kxfC1 ALA 135 H 0.02 0.17 0.09 -0.55 8.40 8.13 3kxfC1 ALA 135 HA -0.07 0.15 0.77 -0.75 4.34 4.43 3kxfC1 ALA 135 HB3 -0.13 -0.04 -0.00 -0.04 1.41 1.20 3kxfC1 ALA 136 H -0.18 0.03 0.14 -0.55 8.40 7.85 3kxfC1 ALA 136 HA -0.05 0.13 0.61 -0.75 4.34 4.27 3kxfC1 ALA 136 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.38 3kxfC1 ASP 137 H -0.18 0.16 0.08 -0.55 8.40 7.92 3kxfC1 ASP 137 HA -0.11 0.23 0.78 -0.75 4.63 4.78 3kxfC1 ASP 137 HB2 -0.26 0.17 -0.32 -0.04 2.71 2.25 3kxfC1 ASP 137 HB3 -0.36 -0.38 0.02 -0.04 2.70 1.94 3kxfC1 THR 138 H -0.13 0.30 0.18 -0.55 8.28 8.08 3kxfC1 THR 138 HA -0.13 0.10 0.53 -0.75 4.39 4.14 3kxfC1 THR 138 HB -0.14 0.02 0.18 -0.04 4.32 4.34 3kxfC1 THR 138 HG23 -0.10 0.03 -0.06 -0.04 1.22 1.05 3kxfC1 ALA 139 H -0.17 0.15 -0.07 -0.55 8.40 7.77 3kxfC1 ALA 139 HA -0.28 0.17 0.57 -0.75 4.34 4.04 3kxfC1 ALA 139 HB3 0.10 0.07 0.03 -0.04 1.41 1.57 3kxfC1 ALA 140 H -0.32 0.02 -0.44 -0.55 8.40 7.11 3kxfC1 ALA 140 HA -0.46 0.19 0.64 -0.75 4.34 3.96 3kxfC1 ALA 140 HB3 -0.90 -0.00 0.03 -0.04 1.41 0.50 3kxfC1 GLN 141 H -0.25 0.45 -0.14 -0.55 8.47 7.98 3kxfC1 GLN 141 HA -0.21 0.03 0.86 -0.75 4.36 4.28 3kxfC1 GLN 141 HB2 -0.15 0.13 0.19 -0.04 2.15 2.28 3kxfC1 GLN 141 HB3 -0.12 0.02 0.03 -0.04 2.02 1.90 3kxfC1 GLN 141 HG2 -0.11 -0.05 0.04 -0.04 2.40 2.24 3kxfC1 GLN 141 HG3 -0.14 -0.00 -0.04 -0.04 2.39 2.17 3kxfC1 GLN 141 HE21 -0.06 0.05 -0.07 -0.04 6.97 6.85 3kxfC1 GLN 141 HE22 -0.08 -0.07 -0.17 -0.04 7.69 7.33 3kxfC1 ILE 142 H -0.25 0.48 -0.00 -0.55 8.25 7.93 3kxfC1 ILE 142 HA -0.19 0.04 0.47 -0.75 4.18 3.75 3kxfC1 ILE 142 HB -0.52 0.11 0.17 -0.04 1.89 1.60 3kxfC1 ILE 142 HG12 -0.20 0.19 0.18 -0.04 1.49 1.62 3kxfC1 ILE 142 HG13 -0.22 0.00 0.06 -0.04 1.21 1.01 3kxfC1 ILE 142 HG23 -0.50 0.00 -0.07 -0.04 0.93 0.32 3kxfC1 ILE 142 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.77 3kxfC1 THR 143 H -0.37 0.05 -0.72 -0.55 8.28 6.69 3kxfC1 THR 143 HA -0.31 0.12 0.59 -0.75 4.39 4.04 3kxfC1 THR 143 HB -0.46 0.11 0.13 -0.04 4.32 4.05 3kxfC1 THR 143 HG23 -0.98 -0.02 -0.13 -0.04 1.22 0.06 3kxfC1 GLN 144 H -0.40 0.48 -0.03 -0.55 8.47 7.98 3kxfC1 GLN 144 HA -0.65 -0.03 0.21 -0.75 4.36 3.13 3kxfC1 GLN 144 HB2 -0.24 0.10 0.27 -0.04 2.15 2.24 3kxfC1 GLN 144 HB3 -0.15 0.02 0.24 -0.04 2.02 2.09 3kxfC1 GLN 144 HG2 0.00 -0.07 -0.06 -0.04 2.40 2.23 3kxfC1 GLN 144 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.29 3kxfC1 GLN 144 HE21 0.07 -0.00 0.09 -0.04 6.97 7.08 3kxfC1 GLN 144 HE22 0.16 0.34 0.16 -0.04 7.69 8.30 3kxfC1 ARG 145 H -0.14 0.46 -0.08 -0.55 8.46 8.15 3kxfC1 ARG 145 HA 0.03 0.01 0.57 -0.75 4.34 4.19 3kxfC1 ARG 145 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 3kxfC1 ARG 145 HB3 -0.02 -0.00 0.10 -0.04 1.80 1.84 3kxfC1 ARG 145 HG2 -0.05 0.05 -0.09 -0.04 1.67 1.54 3kxfC1 ARG 145 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 3kxfC1 ARG 145 HD2 -0.09 0.22 0.03 -0.04 3.22 3.33 3kxfC1 ARG 145 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 3kxfC1 LYS 146 H -0.09 0.35 -0.24 -0.55 8.42 7.89 3kxfC1 LYS 146 HA 0.05 0.02 0.49 -0.75 4.32 4.13 3kxfC1 LYS 146 HB2 -0.00 0.11 0.19 -0.04 1.87 2.13 3kxfC1 LYS 146 HB3 -0.02 0.23 0.21 -0.04 1.79 2.17 3kxfC1 LYS 146 HG2 0.25 -0.06 -0.19 -0.04 1.46 1.43 3kxfC1 LYS 146 HG3 0.09 -0.03 0.06 -0.04 1.46 1.54 3kxfC1 LYS 146 HD2 0.09 0.04 0.02 -0.04 1.69 1.80 3kxfC1 LYS 146 HD3 0.14 -0.02 0.01 -0.04 1.68 1.77 3kxfC1 LYS 146 HE2 0.17 -0.03 -0.05 -0.04 2.99 3.04 3kxfC1 LYS 146 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.02 3kxfC1 TRP 147 H 0.08 0.46 -0.39 -0.55 7.97 7.56 3kxfC1 TRP 147 HA -0.09 0.09 0.56 -0.75 4.62 4.43 3kxfC1 TRP 147 HB2 -0.45 0.28 0.04 -0.04 3.23 3.06 3kxfC1 TRP 147 HB3 -0.30 -0.16 -0.01 -0.04 3.23 2.71 3kxfC1 TRP 147 HD1 -0.14 -0.04 -0.32 -0.04 7.22 6.68 3kxfC1 TRP 147 HE1 -0.14 0.03 -0.08 -0.04 10.20 9.97 3kxfC1 TRP 147 HE3 -2.01 -0.05 -0.13 -0.04 7.59 5.36 3kxfC1 TRP 147 HZ2 -0.16 0.03 -0.06 -0.04 7.44 7.20 3kxfC1 TRP 147 HZ3 -0.79 0.01 -0.11 -0.04 7.13 6.20 3kxfC1 TRP 147 HH2 -0.15 0.03 -0.07 -0.04 7.19 6.95 3kxfC1 GLU 148 H 0.14 0.28 -0.08 -0.55 8.60 8.40 3kxfC1 GLU 148 HA 0.23 -0.01 0.69 -0.75 4.29 4.45 3kxfC1 GLU 148 HB2 0.09 0.13 0.18 -0.04 2.09 2.45 3kxfC1 GLU 148 HB3 0.13 0.00 0.12 -0.04 1.99 2.20 3kxfC1 GLU 148 HG2 0.18 0.16 0.16 -0.04 2.34 2.80 3kxfC1 GLU 148 HG3 0.10 -0.05 0.08 -0.04 2.34 2.43 3kxfC1 ALA 149 H 0.09 0.69 -0.00 -0.55 8.40 8.63 3kxfC1 ALA 149 HA 0.05 0.06 0.45 -0.75 4.34 4.15 3kxfC1 ALA 149 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 3kxfC1 ALA 150 H 0.09 0.04 -0.58 -0.55 8.40 7.40 3kxfC1 ALA 150 HA 0.02 0.21 0.82 -0.75 4.34 4.64 3kxfC1 ALA 150 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3kxfC1 ARG 151 H 0.09 0.26 -0.44 -0.55 8.46 7.82 3kxfC1 ARG 151 HA 0.11 0.05 0.38 -0.75 4.34 4.14 3kxfC1 ARG 151 HB2 0.03 0.23 0.03 -0.04 1.90 2.14 3kxfC1 ARG 151 HB3 0.05 -0.14 0.26 -0.04 1.80 1.93 3kxfC1 ARG 151 HG2 0.05 0.10 -0.13 -0.04 1.67 1.64 3kxfC1 ARG 151 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 3kxfC1 ARG 151 HD2 0.05 -0.10 0.09 -0.04 3.22 3.22 3kxfC1 ARG 151 HD3 0.07 0.09 0.11 -0.04 3.22 3.45 3kxfC1 VAL 152 H 0.09 0.46 -0.08 -0.55 8.24 8.16 3kxfC1 VAL 152 HA -0.03 0.06 0.31 -0.75 4.13 3.71 3kxfC1 VAL 152 HB 0.06 -0.00 0.07 -0.04 2.12 2.22 3kxfC1 VAL 152 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 3kxfC1 VAL 152 HG23 -0.46 0.01 0.02 -0.04 0.95 0.48 3kxfC1 ALA 153 H 0.46 0.18 -0.30 -0.55 8.40 8.20 3kxfC1 ALA 153 HA 0.38 -0.01 0.21 -0.75 4.34 4.17 3kxfC1 ALA 153 HB3 0.18 -0.01 -0.08 -0.04 1.41 1.46 3kxfC1 GLU 154 H 0.10 0.39 -0.27 -0.55 8.60 8.28 3kxfC1 GLU 154 HA 0.02 0.13 0.53 -0.75 4.29 4.22 3kxfC1 GLU 154 HB2 0.04 0.18 0.16 -0.04 2.09 2.43 3kxfC1 GLU 154 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 3kxfC1 GLU 154 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 3kxfC1 GLU 154 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 3kxfC1 ALA 155 H 0.04 0.31 -0.02 -0.55 8.40 8.19 3kxfC1 ALA 155 HA 0.02 0.04 0.48 -0.75 4.34 4.13 3kxfC1 ALA 155 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 3kxfC1 ARG 156 H 0.07 0.49 -0.09 -0.55 8.46 8.39 3kxfC1 ARG 156 HA 0.06 -0.02 0.32 -0.75 4.34 3.95 3kxfC1 ARG 156 HB2 0.09 0.16 0.03 -0.04 1.90 2.15 3kxfC1 ARG 156 HB3 0.11 -0.05 -0.01 -0.04 1.80 1.82 3kxfC1 ARG 156 HG2 0.13 0.16 0.03 -0.04 1.67 1.95 3kxfC1 ARG 156 HG3 0.49 -0.04 -0.08 -0.04 1.67 2.00 3kxfC1 ARG 156 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 3kxfC1 ARG 156 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.05 3kxfC1 ARG 157 H 0.03 0.39 -0.29 -0.55 8.46 8.04 3kxfC1 ARG 157 HA 0.01 -0.05 0.52 -0.75 4.34 4.07 3kxfC1 ARG 157 HB2 -0.04 0.39 0.29 -0.04 1.90 2.50 3kxfC1 ARG 157 HB3 -0.00 0.07 0.21 -0.04 1.80 2.04 3kxfC1 ARG 157 HG2 -0.01 -0.07 -0.11 -0.04 1.67 1.44 3kxfC1 ARG 157 HG3 -0.03 -0.10 0.10 -0.04 1.67 1.60 3kxfC1 ARG 157 HD2 -0.05 0.18 0.06 -0.04 3.22 3.37 3kxfC1 ARG 157 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 3kxfC1 ALA 158 H 0.04 0.60 -0.06 -0.55 8.40 8.43 3kxfC1 ALA 158 HA 0.03 0.02 0.48 -0.75 4.34 4.11 3kxfC1 ALA 158 HB3 0.04 0.03 0.15 -0.04 1.41 1.58 3kxfC1 TYR 159 H 0.17 0.48 -0.20 -0.55 8.29 8.19 3kxfC1 TYR 159 HA 0.04 -0.04 0.68 -0.75 4.56 4.49 3kxfC1 TYR 159 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 3kxfC1 TYR 159 HB3 0.00 0.15 0.16 -0.04 2.98 3.25 3kxfC1 TYR 159 HD2 0.06 0.04 -0.04 -0.04 7.15 7.17 3kxfC1 TYR 159 HE2 0.23 0.02 -0.12 -0.04 6.85 6.93 3kxfC1 LEU 160 H 0.13 0.70 0.08 -0.55 8.37 8.74 3kxfC1 LEU 160 HA -0.18 -0.05 0.29 -0.75 4.35 3.66 3kxfC1 LEU 160 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 3kxfC1 LEU 160 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 3kxfC1 LEU 160 HG 0.29 0.09 0.11 -0.04 1.64 2.09 3kxfC1 LEU 160 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 3kxfC1 LEU 160 HD23 0.26 0.00 0.01 -0.04 0.89 1.13 3kxfC1 GLU 161 H -0.01 0.64 -0.09 -0.55 8.60 8.59 3kxfC1 GLU 161 HA -0.03 0.03 0.61 -0.75 4.29 4.15 3kxfC1 GLU 161 HB2 -0.01 0.12 0.08 -0.04 2.09 2.23 3kxfC1 GLU 161 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 3kxfC1 GLU 161 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 3kxfC1 GLU 161 HG3 -0.01 0.08 0.08 -0.04 2.34 2.45 3kxfC1 GLY 162 H -0.05 0.13 -0.65 -0.55 8.43 7.31 3kxfC1 GLY 162 HA2 -0.02 0.15 0.65 -0.51 4.01 4.29 3kxfC1 GLY 162 HA3 0.00 0.14 0.40 -0.51 4.01 4.03 3kxfC1 LEU 163 H 0.01 0.23 0.26 -0.55 8.37 8.32 3kxfC1 LEU 163 HA 0.15 0.06 0.40 -0.75 4.35 4.20 3kxfC1 LEU 163 HB2 0.19 0.02 0.17 -0.04 1.64 1.97 3kxfC1 LEU 163 HB3 0.35 -0.00 -0.01 -0.04 1.64 1.93 3kxfC1 LEU 163 HG 0.15 0.02 0.04 -0.04 1.64 1.81 3kxfC1 LEU 163 HD13 0.21 0.00 -0.01 -0.04 0.93 1.10 3kxfC1 LEU 163 HD23 0.34 0.00 0.00 -0.04 0.89 1.20 3kxfC1 CYS 164 H -0.48 0.62 -0.05 -0.55 8.50 8.04 3kxfC1 CYS 164 HA -0.06 0.02 0.39 -0.75 4.58 4.17 3kxfC1 CYS 164 HB2 -1.23 -0.01 -0.11 -0.04 2.97 1.57 3kxfC1 CYS 164 HB3 -0.25 0.19 0.07 -0.04 2.97 2.95 3kxfC1 VAL 165 H -0.07 0.27 -0.36 -0.55 8.24 7.53 3kxfC1 VAL 165 HA 0.02 0.02 0.26 -0.75 4.13 3.68 3kxfC1 VAL 165 HB -0.03 0.18 -0.03 -0.04 2.12 2.20 3kxfC1 VAL 165 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 3kxfC1 VAL 165 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.84 3kxfC1 GLU 166 H -0.02 0.46 -0.09 -0.55 8.60 8.41 3kxfC1 GLU 166 HA -0.11 0.07 0.41 -0.75 4.29 3.90 3kxfC1 GLU 166 HB2 -0.07 -0.00 0.13 -0.04 2.09 2.10 3kxfC1 GLU 166 HB3 -0.25 -0.04 -0.01 -0.04 1.99 1.65 3kxfC1 GLU 166 HG2 -0.10 -0.01 0.04 -0.04 2.34 2.23 3kxfC1 GLU 166 HG3 -0.05 0.15 0.10 -0.04 2.34 2.49 3kxfC1 TRP 167 H 0.18 0.56 -0.18 -0.55 7.97 7.99 3kxfC1 TRP 167 HA -0.34 0.01 0.47 -0.75 4.62 4.01 3kxfC1 TRP 167 HB2 0.01 0.22 0.15 -0.04 3.23 3.56 3kxfC1 TRP 167 HB3 -0.27 -0.05 -0.03 -0.04 3.23 2.83 3kxfC1 TRP 167 HD1 0.02 0.18 0.10 -0.04 7.22 7.48 3kxfC1 TRP 167 HE1 0.05 -0.03 -0.02 -0.04 10.20 10.16 3kxfC1 TRP 167 HE3 -0.68 -0.02 -0.01 -0.04 7.59 6.84 3kxfC1 TRP 167 HZ2 0.09 -0.01 -0.03 -0.04 7.44 7.45 3kxfC1 TRP 167 HZ3 -0.18 0.01 -0.02 -0.04 7.13 6.90 3kxfC1 TRP 167 HH2 0.07 -0.04 -0.02 -0.04 7.19 7.16 3kxfC1 LEU 168 H 0.13 0.56 -0.14 -0.55 8.37 8.38 3kxfC1 LEU 168 HA 0.22 -0.03 0.42 -0.75 4.35 4.20 3kxfC1 LEU 168 HB2 0.17 -0.01 0.06 -0.04 1.64 1.82 3kxfC1 LEU 168 HB3 0.06 0.16 0.12 -0.04 1.64 1.94 3kxfC1 LEU 168 HG 0.03 0.04 -0.30 -0.04 1.64 1.37 3kxfC1 LEU 168 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 3kxfC1 LEU 168 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 3kxfC1 ARG 169 H -0.07 0.55 -0.28 -0.55 8.46 8.11 3kxfC1 ARG 169 HA -0.10 0.02 0.44 -0.75 4.34 3.94 3kxfC1 ARG 169 HB2 -0.13 0.15 0.17 -0.04 1.90 2.06 3kxfC1 ARG 169 HB3 -0.11 -0.06 0.02 -0.04 1.80 1.60 3kxfC1 ARG 169 HG2 -0.07 -0.06 -0.02 -0.04 1.67 1.47 3kxfC1 ARG 169 HG3 -0.06 0.18 -0.00 -0.04 1.67 1.75 3kxfC1 ARG 169 HD2 -0.08 -0.05 0.01 -0.04 3.22 3.06 3kxfC1 ARG 169 HD3 -0.06 0.03 0.01 -0.04 3.22 3.16 3kxfC1 ARG 170 H -0.25 0.43 -0.12 -0.55 8.46 7.96 3kxfC1 ARG 170 HA -0.19 0.01 0.42 -0.75 4.34 3.84 3kxfC1 ARG 170 HB2 -0.44 0.01 0.11 -0.04 1.90 1.53 3kxfC1 ARG 170 HB3 -0.53 0.07 0.20 -0.04 1.80 1.50 3kxfC1 ARG 170 HG2 -0.19 0.01 -0.17 -0.04 1.67 1.28 3kxfC1 ARG 170 HG3 -0.20 -0.03 0.05 -0.04 1.67 1.45 3kxfC1 ARG 170 HD2 -0.44 -0.01 0.00 -0.04 3.22 2.74 3kxfC1 ARG 170 HD3 -1.08 -0.01 -0.01 -0.04 3.22 2.08 3kxfC1 TYR 171 H -0.27 0.69 -0.07 -0.55 8.29 8.09 3kxfC1 TYR 171 HA 0.01 0.04 0.51 -0.75 4.56 4.36 3kxfC1 TYR 171 HB2 -0.15 0.09 0.11 -0.04 3.06 3.07 3kxfC1 TYR 171 HB3 -0.41 -0.05 -0.03 -0.04 2.98 2.45 3kxfC1 TYR 171 HD2 0.19 -0.00 -0.10 -0.04 7.15 7.20 3kxfC1 TYR 171 HE2 0.30 -0.03 -0.10 -0.04 6.85 6.98 3kxfC1 LEU 172 H -0.09 0.66 -0.08 -0.55 8.37 8.31 3kxfC1 LEU 172 HA -0.30 -0.03 0.21 -0.75 4.35 3.48 3kxfC1 LEU 172 HB2 -0.16 0.11 0.15 -0.04 1.64 1.71 3kxfC1 LEU 172 HB3 -0.23 -0.02 -0.07 -0.04 1.64 1.27 3kxfC1 LEU 172 HG -0.09 0.09 0.04 -0.04 1.64 1.65 3kxfC1 LEU 172 HD13 -0.26 -0.03 -0.11 -0.04 0.93 0.49 3kxfC1 LEU 172 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.63 3kxfC1 GLU 173 H -0.13 0.48 -0.32 -0.55 8.60 8.09 3kxfC1 GLU 173 HA -0.10 0.04 0.58 -0.75 4.29 4.05 3kxfC1 GLU 173 HB2 -0.10 0.07 0.10 -0.04 2.09 2.12 3kxfC1 GLU 173 HB3 -0.09 0.04 0.10 -0.04 1.99 2.00 3kxfC1 GLU 173 HG2 -0.07 -0.03 -0.00 -0.04 2.34 2.20 3kxfC1 GLU 173 HG3 -0.05 -0.02 -0.07 -0.04 2.34 2.15 3kxfC1 ASN 174 H -0.06 0.53 -0.04 -0.55 8.53 8.42 3kxfC1 ASN 174 HA 0.02 -0.02 0.47 -0.75 4.76 4.47 3kxfC1 ASN 174 HB2 0.15 0.07 0.27 -0.04 2.88 3.33 3kxfC1 ASN 174 HB3 0.21 0.00 0.11 -0.04 2.79 3.07 3kxfC1 ASN 174 HD21 0.05 -0.08 0.01 -0.04 7.03 6.97 3kxfC1 ASN 174 HD22 0.17 0.04 0.04 -0.04 7.74 7.95 3kxfC1 GLY 175 H -0.30 0.73 -0.27 -0.55 8.43 8.05 3kxfC1 GLY 175 HA2 -0.10 0.11 0.80 -0.51 4.01 4.32 3kxfC1 GLY 175 HA3 -0.90 -0.04 0.31 -0.51 4.01 2.87 3kxfC1 LYS 176 H -0.11 0.47 -0.30 -0.55 8.42 7.93 3kxfC1 LYS 176 HA -0.13 0.09 0.41 -0.75 4.32 3.94 3kxfC1 LYS 176 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.79 3kxfC1 LYS 176 HB3 -0.09 0.13 0.25 -0.04 1.79 2.04 3kxfC1 LYS 176 HG2 -0.05 0.26 0.15 -0.04 1.46 1.79 3kxfC1 LYS 176 HG3 -0.03 -0.11 0.02 -0.04 1.46 1.30 3kxfC1 LYS 176 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 3kxfC1 LYS 176 HD3 -0.04 0.01 0.08 -0.04 1.68 1.68 3kxfC1 LYS 176 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 3kxfC1 LYS 176 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 3kxfC1 GLU 177 H -0.04 0.15 -0.20 -0.55 8.60 7.97 3kxfC1 GLU 177 HA -0.00 0.10 0.27 -0.75 4.29 3.90 3kxfC1 GLU 177 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 3kxfC1 GLU 177 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 3kxfC1 GLU 177 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 3kxfC1 GLU 177 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 3kxfC1 THR 178 H -0.07 0.12 -0.61 -0.55 8.28 7.18 3kxfC1 THR 178 HA -0.02 0.18 0.70 -0.75 4.39 4.50 3kxfC1 THR 178 HB -0.07 0.03 -0.02 -0.04 4.32 4.22 3kxfC1 THR 178 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 3kxfC1 LEU 179 H -0.14 0.50 0.24 -0.55 8.37 8.42 3kxfC1 LEU 179 HA 0.04 0.11 0.57 -0.75 4.35 4.31 3kxfC1 LEU 179 HB2 -0.24 0.10 0.01 -0.04 1.64 1.47 3kxfC1 LEU 179 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.52 3kxfC1 LEU 179 HG -0.53 0.02 0.08 -0.04 1.64 1.17 3kxfC1 LEU 179 HD13 -1.05 -0.02 -0.12 -0.04 0.93 -0.31 3kxfC1 LEU 179 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 3kxfC1 GLN 180 H -0.01 0.29 0.07 -0.55 8.47 8.27 3kxfC1 GLN 180 HA 0.21 0.14 0.71 -0.75 4.36 4.66 3kxfC1 GLN 180 HB2 0.01 0.11 0.06 -0.04 2.15 2.30 3kxfC1 GLN 180 HB3 0.04 -0.04 0.09 -0.04 2.02 2.08 3kxfC1 GLN 180 HG2 -0.08 -0.08 -0.05 -0.04 2.40 2.16 3kxfC1 GLN 180 HG3 -0.07 -0.08 0.13 -0.04 2.39 2.34 3kxfC1 GLN 180 HE21 -0.16 -0.04 -0.09 -0.04 6.97 6.64 3kxfC1 GLN 180 HE22 -0.14 0.14 -0.19 -0.04 7.69 7.45 3kxfC1 ARG 181 H 0.06 -0.01 -0.46 -0.55 8.46 7.50 3kxfC1 ARG 181 HA 0.08 0.06 0.59 -0.75 4.34 4.32 3kxfC1 ARG 181 HB2 0.04 -0.04 -0.11 -0.04 1.90 1.75 3kxfC1 ARG 181 HB3 0.04 0.04 -0.04 -0.04 1.80 1.79 3kxfC1 ARG 181 HG2 0.09 0.04 -0.34 -0.04 1.67 1.41 3kxfC1 ARG 181 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 3kxfC1 ARG 181 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.15 3kxfC1 ARG 181 HD3 0.03 0.08 -0.00 -0.04 3.22 3.28 3kxfC1 ALA 182 H 0.11 0.16 0.12 -0.55 8.40 8.25 3kxfC1 ALA 182 HA 0.31 0.25 0.89 -0.75 4.34 5.03 3kxfC1 ALA 182 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.43 3kxfC1 ASP 183 H 0.36 0.34 0.24 -0.55 8.40 8.79 3kxfC1 ASP 183 HA 0.14 0.15 0.75 -0.75 4.63 4.93 3kxfC1 ASP 183 HB2 0.22 -0.12 0.22 -0.04 2.71 2.99 3kxfC1 ASP 183 HB3 0.13 0.09 0.09 -0.04 2.70 2.97 3kxfC1 PRO 184 HA 0.03 -0.03 0.37 -0.51 4.44 4.30 3kxfC1 PRO 184 HB2 0.06 0.08 -0.14 -0.04 2.28 2.24 3kxfC1 PRO 184 HB3 0.10 0.03 -0.20 -0.04 2.02 1.92 3kxfC1 PRO 184 HG2 0.07 -0.02 -0.01 -0.04 2.03 2.02 3kxfC1 PRO 184 HG3 0.07 0.10 0.08 -0.04 2.03 2.25 3kxfC1 PRO 184 HD2 0.10 0.03 0.27 -0.04 3.68 4.04 3kxfC1 PRO 184 HD3 0.12 0.32 0.30 -0.04 3.65 4.34 3kxfC1 PRO 185 HA 0.20 0.14 0.28 -0.51 4.44 4.56 3kxfC1 PRO 185 HB2 0.07 -0.02 -0.17 -0.04 2.28 2.11 3kxfC1 PRO 185 HB3 -0.06 0.01 -0.11 -0.04 2.02 1.82 3kxfC1 PRO 185 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 3kxfC1 PRO 185 HG3 -0.26 0.02 -0.09 -0.04 2.03 1.65 3kxfC1 PRO 185 HD2 -0.03 0.11 0.04 -0.04 3.68 3.76 3kxfC1 PRO 185 HD3 -0.42 0.08 0.06 -0.04 3.65 3.33 3kxfC1 LYS 186 H 0.15 0.80 0.31 -0.55 8.42 9.12 3kxfC1 LYS 186 HA 0.10 0.08 0.75 -0.75 4.32 4.49 3kxfC1 LYS 186 HB2 0.12 0.02 0.22 -0.04 1.87 2.20 3kxfC1 LYS 186 HB3 0.10 -0.04 0.01 -0.04 1.79 1.82 3kxfC1 LYS 186 HG2 0.07 -0.00 0.03 -0.04 1.46 1.51 3kxfC1 LYS 186 HG3 0.08 0.11 0.05 -0.04 1.46 1.66 3kxfC1 LYS 186 HD2 0.04 0.00 -0.00 -0.04 1.69 1.70 3kxfC1 LYS 186 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 3kxfC1 LYS 186 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3kxfC1 LYS 186 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 3kxfC1 THR 187 H 0.11 0.21 0.14 -0.55 8.28 8.19 3kxfC1 THR 187 HA 0.19 0.28 0.99 -0.75 4.39 5.10 3kxfC1 THR 187 HB 0.07 -0.01 -0.04 -0.04 4.32 4.30 3kxfC1 THR 187 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 3kxfC1 HIS 188 H 0.11 0.42 0.29 -0.55 8.41 8.68 3kxfC1 HIS 188 HA 0.14 0.10 0.52 -0.75 4.63 4.63 3kxfC1 HIS 188 HB2 0.11 0.02 0.10 -0.04 3.26 3.46 3kxfC1 HIS 188 HB3 0.08 0.08 -0.15 -0.04 3.20 3.17 3kxfC1 HIS 188 HD2 0.11 0.06 -0.37 -0.04 6.97 6.73 3kxfC1 HIS 188 HE1 -0.44 -0.00 -0.10 -0.04 7.75 7.16 3kxfC1 VAL 189 H 0.30 0.21 0.16 -0.55 8.24 8.35 3kxfC1 VAL 189 HA 0.27 0.26 1.10 -0.75 4.13 5.00 3kxfC1 VAL 189 HB 0.42 -0.00 -0.07 -0.04 2.12 2.42 3kxfC1 VAL 189 HG13 0.55 -0.01 -0.29 -0.04 0.97 1.19 3kxfC1 VAL 189 HG23 0.19 -0.01 -0.28 -0.04 0.95 0.81 3kxfC1 THR 190 H 0.29 0.93 0.39 -0.55 8.28 9.35 3kxfC1 THR 190 HA 0.26 0.16 0.91 -0.75 4.39 4.96 3kxfC1 THR 190 HB 0.35 0.02 -0.11 -0.04 4.32 4.53 3kxfC1 THR 190 HG23 0.54 0.05 -0.01 -0.04 1.22 1.76 3kxfC1 HIS 191 H -0.13 0.21 0.18 -0.55 8.41 8.12 3kxfC1 HIS 191 HA -0.53 0.31 1.02 -0.75 4.63 4.68 3kxfC1 HIS 191 HB2 -2.16 -0.03 -0.10 -0.04 3.26 0.93 3kxfC1 HIS 191 HB3 -0.67 -0.02 0.09 -0.04 3.20 2.55 3kxfC1 HIS 191 HD2 -1.90 -0.02 -0.11 -0.04 6.97 4.90 3kxfC1 HIS 191 HE1 -0.24 -0.01 -0.16 -0.04 7.75 7.30 3kxfC1 HIS 192 H -0.54 0.62 0.30 -0.55 8.41 8.25 3kxfC1 HIS 192 HA -0.05 0.18 0.69 -0.75 4.63 4.70 3kxfC1 HIS 192 HB2 -0.17 -0.09 0.02 -0.04 3.26 2.98 3kxfC1 HIS 192 HB3 -0.10 0.09 -0.01 -0.04 3.20 3.14 3kxfC1 HIS 192 HD2 -0.08 -0.04 -0.26 -0.04 6.97 6.55 3kxfC1 HIS 192 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 3kxfC1 PRO 193 HA -0.17 -0.03 0.82 -0.51 4.44 4.54 3kxfC1 PRO 193 HB2 -0.02 0.21 0.04 -0.04 2.28 2.47 3kxfC1 PRO 193 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 3kxfC1 PRO 193 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 3kxfC1 PRO 193 HG3 0.10 0.00 0.03 -0.04 2.03 2.12 3kxfC1 PRO 193 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 3kxfC1 PRO 193 HD3 0.09 0.14 0.20 -0.04 3.65 4.03 3kxfC1 VAL 194 H -0.15 0.19 0.11 -0.55 8.24 7.84 3kxfC1 VAL 194 HA -0.09 0.14 0.71 -0.75 4.13 4.14 3kxfC1 VAL 194 HB -0.15 -0.10 -0.13 -0.04 2.12 1.69 3kxfC1 VAL 194 HG13 -0.10 -0.00 -0.09 -0.04 0.97 0.74 3kxfC1 VAL 194 HG23 -0.14 -0.02 -0.14 -0.04 0.95 0.62 3kxfC1 SER 195 H -0.14 0.48 0.14 -0.55 8.46 8.38 3kxfC1 SER 195 HA -0.08 0.20 0.71 -0.75 4.49 4.57 3kxfC1 SER 195 HB2 -0.27 -0.70 0.21 -0.04 3.95 3.14 3kxfC1 SER 195 HB3 -0.15 -0.09 0.32 -0.04 3.93 3.96 3kxfC1 ASP 196 H -0.00 0.15 0.08 -0.55 8.40 8.08 3kxfC1 ASP 196 HA 0.03 0.12 0.32 -0.75 4.63 4.35 3kxfC1 ASP 196 HB2 -0.06 -0.04 0.28 -0.04 2.71 2.86 3kxfC1 ASP 196 HB3 0.16 -0.10 0.25 -0.04 2.70 2.97 3kxfC1 HIS 197 H -0.15 0.15 0.16 -0.55 8.41 8.02 3kxfC1 HIS 197 HA -0.01 0.24 0.85 -0.75 4.63 4.96 3kxfC1 HIS 197 HB2 -0.01 0.05 0.24 -0.04 3.26 3.50 3kxfC1 HIS 197 HB3 -0.01 0.02 0.07 -0.04 3.20 3.24 3kxfC1 HIS 197 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.88 3kxfC1 HIS 197 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 3kxfC1 GLU 198 H -0.23 0.00 -0.11 -0.55 8.60 7.71 3kxfC1 GLU 198 HA -0.17 0.52 0.98 -0.75 4.29 4.87 3kxfC1 GLU 198 HB2 -0.31 -0.12 -0.00 -0.04 2.09 1.61 3kxfC1 GLU 198 HB3 -0.20 0.03 -0.10 -0.04 1.99 1.67 3kxfC1 GLU 198 HG2 -0.15 0.13 -0.14 -0.04 2.34 2.14 3kxfC1 GLU 198 HG3 -0.37 -0.02 -0.33 -0.04 2.34 1.58 3kxfC1 ALA 199 H -0.22 0.90 0.29 -0.55 8.40 8.82 3kxfC1 ALA 199 HA -0.27 -0.13 0.89 -0.75 4.34 4.08 3kxfC1 ALA 199 HB3 -0.45 0.05 -0.17 -0.04 1.41 0.80 3kxfC1 THR 200 H -0.32 0.77 0.38 -0.55 8.28 8.57 3kxfC1 THR 200 HA -0.32 0.23 0.99 -0.75 4.39 4.53 3kxfC1 THR 200 HB -0.17 0.04 0.12 -0.04 4.32 4.27 3kxfC1 THR 200 HG23 -0.18 -0.02 -0.23 -0.04 1.22 0.75 3kxfC1 LEU 201 H -0.46 0.61 0.34 -0.55 8.37 8.31 3kxfC1 LEU 201 HA -0.35 0.24 0.94 -0.75 4.35 4.42 3kxfC1 LEU 201 HB2 -0.84 0.04 0.19 -0.04 1.64 0.99 3kxfC1 LEU 201 HB3 -0.81 -0.02 0.02 -0.04 1.64 0.79 3kxfC1 LEU 201 HG -0.13 -0.04 -0.05 -0.04 1.64 1.37 3kxfC1 LEU 201 HD13 -0.52 0.00 -0.15 -0.04 0.93 0.23 3kxfC1 LEU 201 HD23 -0.53 0.00 -0.01 -0.04 0.89 0.31 3kxfC1 ARG 202 H -0.02 0.84 0.26 -0.55 8.46 8.99 3kxfC1 ARG 202 HA 0.14 0.20 0.97 -0.75 4.34 4.90 3kxfC1 ARG 202 HB2 -0.20 -0.04 -0.10 -0.04 1.90 1.52 3kxfC1 ARG 202 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 3kxfC1 ARG 202 HG2 -1.15 0.00 -0.37 -0.04 1.67 0.11 3kxfC1 ARG 202 HG3 -0.48 0.00 -0.24 -0.04 1.67 0.92 3kxfC1 ARG 202 HD2 -0.47 -0.00 -0.14 -0.04 3.22 2.56 3kxfC1 ARG 202 HD3 -2.57 0.01 -0.17 -0.04 3.22 0.45 3kxfC1 CYS 203 H 0.31 0.87 0.34 -0.55 8.50 9.47 3kxfC1 CYS 203 HA 0.12 0.12 0.91 -0.75 4.58 4.98 3kxfC1 CYS 203 HB2 -0.50 -0.02 -0.02 -0.04 2.97 2.39 3kxfC1 CYS 203 HB3 -0.25 -0.01 0.18 -0.04 2.97 2.84 3kxfC1 TRP 204 H 0.14 0.70 0.37 -0.55 7.97 8.63 3kxfC1 TRP 204 HA 0.15 0.14 0.90 -0.75 4.62 5.05 3kxfC1 TRP 204 HB2 -0.69 0.08 0.19 -0.04 3.23 2.77 3kxfC1 TRP 204 HB3 -0.02 0.02 -0.04 -0.04 3.23 3.15 3kxfC1 TRP 204 HD1 -0.29 0.11 -0.09 -0.04 7.22 6.92 3kxfC1 TRP 204 HE1 -0.12 -0.03 -0.13 -0.04 10.20 9.87 3kxfC1 TRP 204 HE3 0.23 0.06 -0.10 -0.04 7.59 7.73 3kxfC1 TRP 204 HZ2 -0.33 -0.02 -0.11 -0.04 7.44 6.94 3kxfC1 TRP 204 HZ3 0.31 0.01 -0.12 -0.04 7.13 7.29 3kxfC1 TRP 204 HH2 -0.00 -0.00 -0.10 -0.04 7.19 7.05 3kxfC1 ALA 205 H 0.37 0.67 0.37 -0.55 8.40 9.27 3kxfC1 ALA 205 HA 0.22 0.16 0.63 -0.75 4.34 4.60 3kxfC1 ALA 205 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.37 3kxfC1 LEU 206 H 0.29 0.48 0.16 -0.55 8.37 8.75 3kxfC1 LEU 206 HA 0.24 0.18 1.15 -0.75 4.35 5.17 3kxfC1 LEU 206 HB2 0.18 0.06 0.07 -0.04 1.64 1.92 3kxfC1 LEU 206 HB3 0.14 -0.02 0.01 -0.04 1.64 1.74 3kxfC1 LEU 206 HG 0.41 -0.06 -0.34 -0.04 1.64 1.61 3kxfC1 LEU 206 HD13 0.07 0.00 -0.09 -0.04 0.93 0.88 3kxfC1 LEU 206 HD23 0.47 0.04 -0.08 -0.04 0.89 1.28 3kxfC1 GLY 207 H -0.05 0.33 0.17 -0.55 8.43 8.34 3kxfC1 GLY 207 HA2 -0.02 -0.07 0.28 -0.51 4.01 3.69 3kxfC1 GLY 207 HA3 0.05 0.10 0.43 -0.51 4.01 4.09 3kxfC1 PHE 208 H -0.14 0.15 -0.17 -0.55 8.34 7.62 3kxfC1 PHE 208 HA 0.02 0.37 0.36 -0.75 4.62 4.61 3kxfC1 PHE 208 HB2 -0.77 0.10 -0.08 -0.04 3.15 2.35 3kxfC1 PHE 208 HB3 -0.29 -0.11 -0.27 -0.04 3.06 2.35 3kxfC1 PHE 208 HD2 0.11 0.08 -0.37 -0.04 7.28 7.06 3kxfC1 PHE 208 HE2 0.08 0.12 -0.18 -0.04 7.38 7.36 3kxfC1 PHE 208 HZ 0.08 -0.03 -0.39 -0.04 7.32 6.94 3kxfC1 TYR 209 H 0.43 0.71 0.31 -0.55 8.29 9.20 3kxfC1 TYR 209 HA 0.43 -0.04 0.45 -0.75 4.56 4.64 3kxfC1 TYR 209 HB2 0.18 0.07 0.05 -0.04 3.06 3.32 3kxfC1 TYR 209 HB3 0.19 -0.07 0.18 -0.04 2.98 3.24 3kxfC1 TYR 209 HD2 0.24 0.11 0.02 -0.04 7.15 7.47 3kxfC1 TYR 209 HE2 0.21 0.10 -0.07 -0.04 6.85 7.04 3kxfC1 PRO 210 HA -0.67 0.11 0.33 -0.51 4.44 3.69 3kxfC1 PRO 210 HB2 -0.28 -0.12 0.04 -0.04 2.28 1.88 3kxfC1 PRO 210 HB3 -0.62 0.02 0.12 -0.04 2.02 1.50 3kxfC1 PRO 210 HG2 -0.23 0.00 0.06 -0.04 2.03 1.83 3kxfC1 PRO 210 HG3 -0.24 0.14 0.07 -0.04 2.03 1.96 3kxfC1 PRO 210 HD2 -0.37 0.02 0.09 -0.04 3.68 3.38 3kxfC1 PRO 210 HD3 -0.05 0.23 0.68 -0.04 3.65 4.46 3kxfC1 ALA 211 H -0.40 0.10 0.08 -0.55 8.40 7.64 3kxfC1 ALA 211 HA -0.03 0.11 0.15 -0.75 4.34 3.81 3kxfC1 ALA 211 HB3 -1.04 0.00 0.00 -0.04 1.41 0.34 3kxfC1 GLU 212 H -0.15 -0.02 -0.21 -0.55 8.60 7.67 3kxfC1 GLU 212 HA -0.08 0.01 0.49 -0.75 4.29 3.96 3kxfC1 GLU 212 HB2 -0.11 -0.02 0.05 -0.04 2.09 1.96 3kxfC1 GLU 212 HB3 -0.15 -0.02 0.05 -0.04 1.99 1.83 3kxfC1 GLU 212 HG2 -0.10 -0.01 -0.07 -0.04 2.34 2.11 3kxfC1 GLU 212 HG3 -0.12 0.03 -0.31 -0.04 2.34 1.89 3kxfC1 ILE 213 H -0.07 0.24 0.27 -0.55 8.25 8.14 3kxfC1 ILE 213 HA -0.08 0.24 0.74 -0.75 4.18 4.33 3kxfC1 ILE 213 HB -0.29 0.13 -0.37 -0.04 1.89 1.31 3kxfC1 ILE 213 HG12 -0.26 -0.05 -0.17 -0.04 1.49 0.96 3kxfC1 ILE 213 HG13 -0.19 0.10 -0.01 -0.04 1.21 1.07 3kxfC1 ILE 213 HG23 -0.22 0.01 -0.13 -0.04 0.93 0.54 3kxfC1 ILE 213 HD13 -1.10 -0.02 -0.17 -0.04 0.88 -0.45 3kxfC1 THR 214 H -0.09 0.44 0.27 -0.55 8.28 8.35 3kxfC1 THR 214 HA -0.08 0.17 1.01 -0.75 4.39 4.74 3kxfC1 THR 214 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 3kxfC1 THR 214 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 3kxfC1 LEU 215 H -0.08 0.23 0.10 -0.55 8.37 8.07 3kxfC1 LEU 215 HA -0.13 0.35 0.99 -0.75 4.35 4.81 3kxfC1 LEU 215 HB2 -0.11 -0.01 0.01 -0.04 1.64 1.49 3kxfC1 LEU 215 HB3 -0.17 -0.02 -0.14 -0.04 1.64 1.27 3kxfC1 LEU 215 HG -0.13 0.05 -0.22 -0.04 1.64 1.30 3kxfC1 LEU 215 HD13 -0.15 -0.04 -0.39 -0.04 0.93 0.31 3kxfC1 LEU 215 HD23 -0.07 -0.01 -0.30 -0.04 0.89 0.46 3kxfC1 THR 216 H -0.16 0.52 0.21 -0.55 8.28 8.30 3kxfC1 THR 216 HA -0.05 0.14 0.80 -0.75 4.39 4.53 3kxfC1 THR 216 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 3kxfC1 THR 216 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 3kxfC1 TRP 217 H 0.17 0.16 0.08 -0.55 7.97 7.83 3kxfC1 TRP 217 HA -0.07 0.22 0.84 -0.75 4.62 4.85 3kxfC1 TRP 217 HB2 0.01 0.00 0.08 -0.04 3.23 3.28 3kxfC1 TRP 217 HB3 0.08 0.02 -0.10 -0.04 3.23 3.18 3kxfC1 TRP 217 HD1 0.00 0.00 -0.30 -0.04 7.22 6.88 3kxfC1 TRP 217 HE1 -0.01 0.47 0.02 -0.04 10.20 10.64 3kxfC1 TRP 217 HE3 0.11 0.05 -0.25 -0.04 7.59 7.45 3kxfC1 TRP 217 HZ2 -0.00 -0.07 -0.49 -0.04 7.44 6.84 3kxfC1 TRP 217 HZ3 0.15 0.09 -0.44 -0.04 7.13 6.89 3kxfC1 TRP 217 HH2 0.10 -0.06 -0.23 -0.04 7.19 6.96 3kxfC1 GLN 218 H 0.19 0.68 0.32 -0.55 8.47 9.12 3kxfC1 GLN 218 HA 0.07 0.27 0.90 -0.75 4.36 4.85 3kxfC1 GLN 218 HB2 -0.29 0.06 -0.05 -0.04 2.15 1.83 3kxfC1 GLN 218 HB3 0.03 -0.06 -0.36 -0.04 2.02 1.59 3kxfC1 GLN 218 HG2 0.02 0.05 -0.41 -0.04 2.40 2.01 3kxfC1 GLN 218 HG3 -0.11 -0.04 -0.42 -0.04 2.39 1.77 3kxfC1 GLN 218 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.97 3kxfC1 GLN 218 HE22 0.05 -0.19 -0.13 -0.04 7.69 7.37 3kxfC1 ARG 219 H -0.02 0.37 0.17 -0.55 8.46 8.43 3kxfC1 ARG 219 HA -0.27 0.37 1.10 -0.75 4.34 4.78 3kxfC1 ARG 219 HB2 -1.13 0.04 0.08 -0.04 1.90 0.85 3kxfC1 ARG 219 HB3 -0.22 -0.04 0.18 -0.04 1.80 1.68 3kxfC1 ARG 219 HG2 -0.19 -0.11 -0.12 -0.04 1.67 1.21 3kxfC1 ARG 219 HG3 -0.36 0.12 0.00 -0.04 1.67 1.40 3kxfC1 ARG 219 HD2 -0.80 0.08 -0.01 -0.04 3.22 2.45 3kxfC1 ARG 219 HD3 -0.24 -0.03 0.01 -0.04 3.22 2.92 3kxfC1 ASP 220 H -0.08 0.36 0.07 -0.55 8.40 8.20 3kxfC1 ASP 220 HA -0.01 0.04 0.38 -0.75 4.63 4.28 3kxfC1 ASP 220 HB2 -0.04 0.08 0.15 -0.04 2.71 2.86 3kxfC1 ASP 220 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 3kxfC1 GLY 221 H -0.01 0.66 -0.01 -0.55 8.43 8.52 3kxfC1 GLY 221 HA2 0.05 0.09 0.38 -0.51 4.01 4.02 3kxfC1 GLY 221 HA3 0.02 0.01 0.26 -0.51 4.01 3.78 3kxfC1 GLU 222 H 0.00 0.21 0.23 -0.55 8.60 8.50 3kxfC1 GLU 222 HA 0.02 0.08 0.48 -0.75 4.29 4.11 3kxfC1 GLU 222 HB2 0.00 0.01 0.17 -0.04 2.09 2.24 3kxfC1 GLU 222 HB3 0.02 0.10 -0.03 -0.04 1.99 2.03 3kxfC1 GLU 222 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3kxfC1 GLU 222 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 3kxfC1 ASP 223 H 0.03 0.12 0.20 -0.55 8.40 8.20 3kxfC1 ASP 223 HA 0.04 0.22 0.69 -0.75 4.63 4.83 3kxfC1 ASP 223 HB2 0.03 -0.03 0.20 -0.04 2.71 2.86 3kxfC1 ASP 223 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 3kxfC1 GLN 224 H 0.09 0.58 0.21 -0.55 8.47 8.80 3kxfC1 GLN 224 HA 0.05 0.10 0.42 -0.75 4.36 4.18 3kxfC1 GLN 224 HB2 0.13 0.01 0.11 -0.04 2.15 2.36 3kxfC1 GLN 224 HB3 0.08 -0.01 0.02 -0.04 2.02 2.07 3kxfC1 GLN 224 HG2 0.12 0.17 0.10 -0.04 2.40 2.75 3kxfC1 GLN 224 HG3 0.22 -0.08 -0.19 -0.04 2.39 2.30 3kxfC1 GLN 224 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 3kxfC1 GLN 224 HE22 0.04 0.40 -0.02 -0.04 7.69 8.07 3kxfC1 THR 225 H 0.04 0.30 -0.56 -0.55 8.28 7.51 3kxfC1 THR 225 HA 0.03 0.02 0.29 -0.75 4.39 3.98 3kxfC1 THR 225 HB 0.01 0.01 -0.08 -0.04 4.32 4.23 3kxfC1 THR 225 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 3kxfC1 GLN 226 H 0.02 0.20 -0.14 -0.55 8.47 8.01 3kxfC1 GLN 226 HA 0.02 -0.15 0.32 -0.75 4.36 3.79 3kxfC1 GLN 226 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 3kxfC1 GLN 226 HB3 0.01 0.05 0.24 -0.04 2.02 2.27 3kxfC1 GLN 226 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 3kxfC1 GLN 226 HG3 0.01 0.04 -0.29 -0.04 2.39 2.10 3kxfC1 GLN 226 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 3kxfC1 GLN 226 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 3kxfC1 ASP 227 H 0.01 0.09 0.08 -0.55 8.40 8.04 3kxfC1 ASP 227 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 3kxfC1 ASP 227 HB2 -0.02 0.03 0.21 -0.04 2.71 2.89 3kxfC1 ASP 227 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 3kxfC1 THR 228 H 0.02 0.23 0.13 -0.55 8.28 8.12 3kxfC1 THR 228 HA 0.05 0.11 0.51 -0.75 4.39 4.30 3kxfC1 THR 228 HB 0.11 0.24 0.02 -0.04 4.32 4.65 3kxfC1 THR 228 HG23 0.05 0.07 0.02 -0.04 1.22 1.33 3kxfC1 GLU 229 H 0.08 0.57 0.28 -0.55 8.60 8.99 3kxfC1 GLU 229 HA 0.02 0.06 0.72 -0.75 4.29 4.34 3kxfC1 GLU 229 HB2 0.08 -0.03 0.08 -0.04 2.09 2.19 3kxfC1 GLU 229 HB3 0.24 -0.09 0.16 -0.04 1.99 2.27 3kxfC1 GLU 229 HG2 0.06 0.01 -0.19 -0.04 2.34 2.18 3kxfC1 GLU 229 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 3kxfC1 LEU 230 H -0.09 0.22 0.23 -0.55 8.37 8.18 3kxfC1 LEU 230 HA -0.22 0.21 1.04 -0.75 4.35 4.63 3kxfC1 LEU 230 HB2 -0.05 0.04 -0.12 -0.04 1.64 1.48 3kxfC1 LEU 230 HB3 -0.09 -0.03 0.18 -0.04 1.64 1.65 3kxfC1 LEU 230 HG -0.16 0.12 -0.10 -0.04 1.64 1.46 3kxfC1 LEU 230 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 3kxfC1 LEU 230 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 3kxfC1 VAL 231 H -0.77 0.41 0.26 -0.55 8.24 7.59 3kxfC1 VAL 231 HA -0.39 0.10 0.86 -0.75 4.13 3.96 3kxfC1 VAL 231 HB -0.50 0.11 0.03 -0.04 2.12 1.72 3kxfC1 VAL 231 HG13 -0.97 -0.01 -0.04 -0.04 0.97 -0.10 3kxfC1 VAL 231 HG23 -1.48 0.07 0.08 -0.04 0.95 -0.43 3kxfC1 GLU 232 H -0.18 0.08 0.17 -0.55 8.60 8.12 3kxfC1 GLU 232 HA -0.10 0.01 0.52 -0.75 4.29 3.96 3kxfC1 GLU 232 HB2 -0.08 -0.03 0.16 -0.04 2.09 2.10 3kxfC1 GLU 232 HB3 -0.07 -0.02 0.15 -0.04 1.99 2.00 3kxfC1 GLU 232 HG2 -0.04 0.27 -0.09 -0.04 2.34 2.43 3kxfC1 GLU 232 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 3kxfC1 THR 233 H -0.05 0.05 0.22 -0.55 8.28 7.95 3kxfC1 THR 233 HA 0.07 0.19 0.54 -0.75 4.39 4.42 3kxfC1 THR 233 HB -0.02 -0.09 0.05 -0.04 4.32 4.22 3kxfC1 THR 233 HG23 0.20 0.02 -0.08 -0.04 1.22 1.32 3kxfC1 ARG 234 H 0.15 0.54 0.42 -0.55 8.46 9.02 3kxfC1 ARG 234 HA 0.13 0.17 0.94 -0.75 4.34 4.81 3kxfC1 ARG 234 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 3kxfC1 ARG 234 HB3 0.04 0.12 -0.10 -0.04 1.80 1.82 3kxfC1 ARG 234 HG2 0.11 0.20 0.12 -0.04 1.67 2.06 3kxfC1 ARG 234 HG3 0.11 -0.02 -0.17 -0.04 1.67 1.55 3kxfC1 ARG 234 HD2 0.11 -0.00 -0.05 -0.04 3.22 3.23 3kxfC1 ARG 234 HD3 0.05 0.03 -0.07 -0.04 3.22 3.19 3kxfC1 PRO 235 HA -0.34 0.16 0.68 -0.51 4.44 4.44 3kxfC1 PRO 235 HB2 -0.09 -0.08 0.00 -0.04 2.28 2.08 3kxfC1 PRO 235 HB3 -0.09 0.05 0.11 -0.04 2.02 2.04 3kxfC1 PRO 235 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3kxfC1 PRO 235 HG3 0.05 0.04 0.07 -0.04 2.03 2.16 3kxfC1 PRO 235 HD2 0.08 0.12 0.24 -0.04 3.68 4.07 3kxfC1 PRO 235 HD3 0.17 0.15 0.17 -0.04 3.65 4.10 3kxfC1 ALA 236 H -0.25 0.78 0.40 -0.55 8.40 8.78 3kxfC1 ALA 236 HA -0.02 0.17 0.72 -0.75 4.34 4.46 3kxfC1 ALA 236 HB3 -0.07 -0.04 0.03 -0.04 1.41 1.28 3kxfC1 GLY 237 H -0.15 0.06 0.07 -0.55 8.43 7.86 3kxfC1 GLY 237 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 3kxfC1 GLY 237 HA3 -0.04 0.26 0.73 -0.51 4.01 4.45 3kxfC1 ASP 238 H -0.09 0.04 -0.13 -0.55 8.40 7.67 3kxfC1 ASP 238 HA -0.04 0.25 0.80 -0.75 4.63 4.89 3kxfC1 ASP 238 HB2 -0.03 0.06 0.17 -0.04 2.71 2.86 3kxfC1 ASP 238 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 3kxfC1 ARG 239 H -0.12 -0.02 -0.20 -0.55 8.46 7.57 3kxfC1 ARG 239 HA -0.14 0.01 0.30 -0.75 4.34 3.77 3kxfC1 ARG 239 HB2 -0.04 0.27 0.21 -0.04 1.90 2.30 3kxfC1 ARG 239 HB3 -0.02 0.02 0.22 -0.04 1.80 1.98 3kxfC1 ARG 239 HG2 0.01 -0.02 0.05 -0.04 1.67 1.68 3kxfC1 ARG 239 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.34 3kxfC1 ARG 239 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 3kxfC1 ARG 239 HD3 0.07 -0.01 0.07 -0.04 3.22 3.32 3kxfC1 THR 240 H -0.16 -0.13 -0.30 -0.55 8.28 7.13 3kxfC1 THR 240 HA -0.04 0.37 0.88 -0.75 4.39 4.84 3kxfC1 THR 240 HB -0.08 -0.03 -0.16 -0.04 4.32 4.01 3kxfC1 THR 240 HG23 0.01 0.05 -0.14 -0.04 1.22 1.09 3kxfC1 PHE 241 H -0.24 0.74 0.18 -0.55 8.34 8.48 3kxfC1 PHE 241 HA -0.21 0.19 1.12 -0.75 4.62 4.97 3kxfC1 PHE 241 HB2 -0.69 0.12 -0.08 -0.04 3.15 2.46 3kxfC1 PHE 241 HB3 -0.31 0.01 -0.03 -0.04 3.06 2.69 3kxfC1 PHE 241 HD2 0.01 0.09 -0.28 -0.04 7.28 7.06 3kxfC1 PHE 241 HE2 0.11 0.04 -0.05 -0.04 7.38 7.44 3kxfC1 PHE 241 HZ 0.11 0.06 -0.00 -0.04 7.32 7.45 3kxfC1 GLN 242 H 0.04 0.70 0.39 -0.55 8.47 9.06 3kxfC1 GLN 242 HA 0.14 0.26 1.11 -0.75 4.36 5.11 3kxfC1 GLN 242 HB2 0.17 0.02 0.02 -0.04 2.15 2.31 3kxfC1 GLN 242 HB3 0.32 0.02 0.04 -0.04 2.02 2.36 3kxfC1 GLN 242 HG2 0.09 -0.07 -0.08 -0.04 2.40 2.29 3kxfC1 GLN 242 HG3 0.01 -0.05 -0.26 -0.04 2.39 2.05 3kxfC1 GLN 242 HE21 0.07 0.03 -0.01 -0.04 6.97 7.02 3kxfC1 GLN 242 HE22 0.03 -0.09 -0.03 -0.04 7.69 7.56 3kxfC1 LYS 243 H 0.43 0.73 0.40 -0.55 8.42 9.43 3kxfC1 LYS 243 HA -0.01 0.10 0.53 -0.75 4.32 4.19 3kxfC1 LYS 243 HB2 0.29 0.00 -0.20 -0.04 1.87 1.91 3kxfC1 LYS 243 HB3 0.12 -0.04 -0.06 -0.04 1.79 1.78 3kxfC1 LYS 243 HG2 -0.12 -0.00 -0.00 -0.04 1.46 1.29 3kxfC1 LYS 243 HG3 -0.10 0.17 0.06 -0.04 1.46 1.55 3kxfC1 LYS 243 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3kxfC1 LYS 243 HD3 -0.07 -0.07 -0.11 -0.04 1.68 1.39 3kxfC1 LYS 243 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.89 3kxfC1 LYS 243 HE3 -0.12 0.02 0.02 -0.04 2.99 2.86 3kxfC1 TRP 244 H -0.48 0.23 0.20 -0.55 7.97 7.37 3kxfC1 TRP 244 HA -0.24 0.28 0.68 -0.75 4.62 4.58 3kxfC1 TRP 244 HB2 -0.93 0.03 -0.04 -0.04 3.23 2.24 3kxfC1 TRP 244 HB3 -1.12 -0.02 -0.00 -0.04 3.23 2.05 3kxfC1 TRP 244 HD1 -0.69 0.02 -0.18 -0.04 7.22 6.32 3kxfC1 TRP 244 HE1 -0.09 0.02 -0.09 -0.04 10.20 10.00 3kxfC1 TRP 244 HE3 -0.24 0.04 -0.60 -0.04 7.59 6.75 3kxfC1 TRP 244 HZ2 -0.06 0.02 -0.08 -0.04 7.44 7.27 3kxfC1 TRP 244 HZ3 -0.10 -0.03 -0.16 -0.04 7.13 6.80 3kxfC1 TRP 244 HH2 -0.07 -0.01 -0.12 -0.04 7.19 6.96 3kxfC1 ALA 245 H 0.12 0.63 0.32 -0.55 8.40 8.92 3kxfC1 ALA 245 HA 0.17 0.32 1.05 -0.75 4.34 5.13 3kxfC1 ALA 245 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 3kxfC1 ALA 246 H 0.35 0.73 0.36 -0.55 8.40 9.30 3kxfC1 ALA 246 HA 0.28 0.41 1.21 -0.75 4.34 5.49 3kxfC1 ALA 246 HB3 0.08 -0.03 -0.06 -0.04 1.41 1.35 3kxfC1 VAL 247 H -0.41 0.49 0.36 -0.55 8.24 8.12 3kxfC1 VAL 247 HA -0.16 0.11 0.81 -0.75 4.13 4.14 3kxfC1 VAL 247 HB -0.35 0.07 0.00 -0.04 2.12 1.80 3kxfC1 VAL 247 HG13 -0.07 0.07 0.02 -0.04 0.97 0.95 3kxfC1 VAL 247 HG23 -1.38 -0.00 0.01 -0.04 0.95 -0.46 3kxfC1 VAL 248 H -0.17 0.18 0.13 -0.55 8.24 7.83 3kxfC1 VAL 248 HA -0.26 0.19 0.91 -0.75 4.13 4.21 3kxfC1 VAL 248 HB -0.11 -0.00 0.15 -0.04 2.12 2.11 3kxfC1 VAL 248 HG13 -0.15 -0.00 -0.16 -0.04 0.97 0.62 3kxfC1 VAL 248 HG23 -0.11 -0.01 -0.08 -0.04 0.95 0.71 3kxfC1 VAL 249 H -0.34 0.82 0.43 -0.55 8.24 8.59 3kxfC1 VAL 249 HA -0.22 0.17 0.89 -0.75 4.13 4.22 3kxfC1 VAL 249 HB -0.46 0.08 0.07 -0.04 2.12 1.77 3kxfC1 VAL 249 HG13 -1.10 -0.00 -0.18 -0.04 0.97 -0.35 3kxfC1 VAL 249 HG23 -0.40 0.08 -0.08 -0.04 0.95 0.51 3kxfC1 PRO 250 HA -0.01 0.45 0.85 -0.51 4.44 5.22 3kxfC1 PRO 250 HB2 0.05 -0.03 -0.20 -0.04 2.28 2.05 3kxfC1 PRO 250 HB3 0.07 0.02 0.12 -0.04 2.02 2.18 3kxfC1 PRO 250 HG2 0.07 -0.00 0.02 -0.04 2.03 2.07 3kxfC1 PRO 250 HG3 0.04 0.02 0.06 -0.04 2.03 2.12 3kxfC1 PRO 250 HD2 0.05 0.12 0.13 -0.04 3.68 3.94 3kxfC1 PRO 250 HD3 -0.00 0.13 0.22 -0.04 3.65 3.95 3kxfC1 SER 251 H 0.04 0.25 0.07 -0.55 8.46 8.26 3kxfC1 SER 251 HA 0.04 0.27 0.80 -0.75 4.49 4.85 3kxfC1 SER 251 HB2 0.05 -0.05 0.02 -0.04 3.95 3.94 3kxfC1 SER 251 HB3 0.01 0.00 -0.15 -0.04 3.93 3.76 3kxfC1 GLY 252 H 0.06 0.05 0.00 -0.55 8.43 7.99 3kxfC1 GLY 252 HA2 0.09 0.09 0.32 -0.51 4.01 4.00 3kxfC1 GLY 252 HA3 0.08 0.02 0.33 -0.51 4.01 3.93 3kxfC1 GLU 253 H 0.09 0.12 0.08 -0.55 8.60 8.35 3kxfC1 GLU 253 HA 0.12 -0.03 0.30 -0.75 4.29 3.93 3kxfC1 GLU 253 HB2 0.10 0.07 -0.59 -0.04 2.09 1.63 3kxfC1 GLU 253 HB3 0.18 0.07 0.08 -0.04 1.99 2.27 3kxfC1 GLU 253 HG2 0.08 -0.02 0.04 -0.04 2.34 2.39 3kxfC1 GLU 253 HG3 0.07 -0.04 -0.08 -0.04 2.34 2.25 3kxfC1 GLU 254 H 0.16 0.00 -0.65 -0.55 8.60 7.57 3kxfC1 GLU 254 HA 0.05 0.16 0.46 -0.75 4.29 4.21 3kxfC1 GLU 254 HB2 0.38 -0.10 0.01 -0.04 2.09 2.33 3kxfC1 GLU 254 HB3 0.33 0.01 -0.05 -0.04 1.99 2.24 3kxfC1 GLU 254 HG2 -0.05 -0.03 -0.08 -0.04 2.34 2.13 3kxfC1 GLU 254 HG3 -0.10 0.14 -0.04 -0.04 2.34 2.30 3kxfC1 GLN 255 H 0.21 -0.04 -0.21 -0.55 8.47 7.89 3kxfC1 GLN 255 HA 0.23 0.14 0.25 -0.75 4.36 4.23 3kxfC1 GLN 255 HB2 0.10 0.05 -0.06 -0.04 2.15 2.21 3kxfC1 GLN 255 HB3 0.10 0.07 0.08 -0.04 2.02 2.24 3kxfC1 GLN 255 HG2 0.09 0.05 0.02 -0.04 2.40 2.52 3kxfC1 GLN 255 HG3 0.16 -0.14 0.05 -0.04 2.39 2.42 3kxfC1 GLN 255 HE21 0.07 0.06 0.03 -0.04 6.97 7.09 3kxfC1 GLN 255 HE22 0.09 -0.06 0.05 -0.04 7.69 7.73 3kxfC1 ARG 256 H 0.19 0.13 -0.47 -0.55 8.46 7.76 3kxfC1 ARG 256 HA 0.07 0.18 0.71 -0.75 4.34 4.55 3kxfC1 ARG 256 HB2 0.01 0.02 0.09 -0.04 1.90 1.99 3kxfC1 ARG 256 HB3 -0.08 -0.07 0.23 -0.04 1.80 1.84 3kxfC1 ARG 256 HG2 0.03 0.08 -0.02 -0.04 1.67 1.72 3kxfC1 ARG 256 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 3kxfC1 ARG 256 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.19 3kxfC1 ARG 256 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 3kxfC1 TYR 257 H 0.31 0.35 -0.48 -0.55 8.29 7.92 3kxfC1 TYR 257 HA 0.16 0.22 1.02 -0.75 4.56 5.20 3kxfC1 TYR 257 HB2 0.07 0.17 0.12 -0.04 3.06 3.37 3kxfC1 TYR 257 HB3 0.07 -0.07 -0.05 -0.04 2.98 2.89 3kxfC1 TYR 257 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 3kxfC1 TYR 257 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.74 3kxfC1 THR 258 H 0.35 0.68 0.34 -0.55 8.28 9.10 3kxfC1 THR 258 HA 0.32 0.39 1.10 -0.75 4.39 5.45 3kxfC1 THR 258 HB 0.30 0.00 -0.13 -0.04 4.32 4.45 3kxfC1 THR 258 HG23 0.19 -0.01 -0.29 -0.04 1.22 1.06 3kxfC1 CYS 259 H -0.10 0.63 0.27 -0.55 8.50 8.76 3kxfC1 CYS 259 HA -0.77 0.23 0.92 -0.75 4.58 4.21 3kxfC1 CYS 259 HB2 -2.08 -0.02 -0.06 -0.04 2.97 0.78 3kxfC1 CYS 259 HB3 -0.48 -0.06 0.06 -0.04 2.97 2.44 3kxfC1 HIS 260 H -0.30 0.63 0.30 -0.55 8.41 8.50 3kxfC1 HIS 260 HA -0.09 0.36 1.11 -0.75 4.63 5.25 3kxfC1 HIS 260 HB2 -0.06 -0.08 0.10 -0.04 3.26 3.18 3kxfC1 HIS 260 HB3 -0.05 0.08 -0.01 -0.04 3.20 3.18 3kxfC1 HIS 260 HD2 -0.04 -0.01 -0.62 -0.04 6.97 6.26 3kxfC1 HIS 260 HE1 0.02 -0.02 -0.17 -0.04 7.75 7.55 3kxfC1 VAL 261 H -0.00 0.39 0.23 -0.55 8.24 8.31 3kxfC1 VAL 261 HA -0.06 0.50 1.24 -0.75 4.13 5.05 3kxfC1 VAL 261 HB -0.10 0.01 -0.02 -0.04 2.12 1.96 3kxfC1 VAL 261 HG13 -0.10 -0.01 -0.27 -0.04 0.97 0.55 3kxfC1 VAL 261 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.81 3kxfC1 GLN 262 H -0.06 0.39 0.30 -0.55 8.47 8.56 3kxfC1 GLN 262 HA -0.01 0.17 0.93 -0.75 4.36 4.69 3kxfC1 GLN 262 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.11 3kxfC1 GLN 262 HB3 -0.03 0.04 -0.03 -0.04 2.02 1.96 3kxfC1 GLN 262 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 3kxfC1 GLN 262 HG3 -0.02 -0.02 -0.46 -0.04 2.39 1.85 3kxfC1 GLN 262 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 3kxfC1 GLN 262 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.58 3kxfC1 HIS 263 H 0.03 0.41 0.16 -0.55 8.41 8.47 3kxfC1 HIS 263 HA -0.08 0.19 0.66 -0.75 4.63 4.64 3kxfC1 HIS 263 HB2 -0.17 0.02 -0.30 -0.04 3.26 2.78 3kxfC1 HIS 263 HB3 -0.05 -0.04 -0.08 -0.04 3.20 2.99 3kxfC1 HIS 263 HD2 -0.27 0.07 -0.05 -0.04 6.97 6.68 3kxfC1 HIS 263 HE1 0.18 0.34 -0.42 -0.04 7.75 7.81 3kxfC1 GLU 264 H -0.63 0.25 0.09 -0.55 8.60 7.76 3kxfC1 GLU 264 HA -0.08 0.09 0.30 -0.75 4.29 3.85 3kxfC1 GLU 264 HB2 -0.26 0.03 0.09 -0.04 2.09 1.92 3kxfC1 GLU 264 HB3 -0.06 0.07 0.00 -0.04 1.99 1.96 3kxfC1 GLU 264 HG2 -0.11 0.00 0.02 -0.04 2.34 2.21 3kxfC1 GLU 264 HG3 -0.23 -0.04 0.05 -0.04 2.34 2.08 3kxfC1 GLY 265 H 0.44 0.03 -0.48 -0.55 8.43 7.88 3kxfC1 GLY 265 HA2 0.13 0.16 0.43 -0.51 4.01 4.22 3kxfC1 GLY 265 HA3 0.23 -0.02 0.03 -0.51 4.01 3.75 3kxfC1 LEU 266 H 0.10 0.56 -0.45 -0.55 8.37 8.03 3kxfC1 LEU 266 HA 0.05 0.19 0.91 -0.75 4.35 4.73 3kxfC1 LEU 266 HB2 0.04 -0.09 0.13 -0.04 1.64 1.68 3kxfC1 LEU 266 HB3 0.02 0.21 -0.05 -0.04 1.64 1.78 3kxfC1 LEU 266 HG 0.07 -0.12 -0.24 -0.04 1.64 1.31 3kxfC1 LEU 266 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.78 3kxfC1 LEU 266 HD23 0.03 0.05 -0.03 -0.04 0.89 0.89 3kxfC1 PRO 267 HA 0.01 0.06 0.36 -0.51 4.44 4.36 3kxfC1 PRO 267 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 3kxfC1 PRO 267 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3kxfC1 PRO 267 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 3kxfC1 PRO 267 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3kxfC1 PRO 267 HD2 0.03 0.12 0.28 -0.04 3.68 4.07 3kxfC1 PRO 267 HD3 0.04 0.22 -0.04 -0.04 3.65 3.83 3kxfC1 LYS 268 H 0.01 0.14 -0.13 -0.55 8.42 7.88 3kxfC1 LYS 268 HA -0.01 0.19 0.66 -0.75 4.32 4.41 3kxfC1 LYS 268 HB2 -0.01 0.06 0.05 -0.04 1.87 1.92 3kxfC1 LYS 268 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 3kxfC1 LYS 268 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 3kxfC1 LYS 268 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 3kxfC1 LYS 268 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 3kxfC1 LYS 268 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 3kxfC1 LYS 268 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 3kxfC1 LYS 268 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 3kxfC1 PRO 269 HA -0.01 0.06 0.52 -0.51 4.44 4.50 3kxfC1 PRO 269 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.22 3kxfC1 PRO 269 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 3kxfC1 PRO 269 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.95 3kxfC1 PRO 269 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.98 3kxfC1 PRO 269 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 3kxfC1 PRO 269 HD3 -0.02 0.18 0.10 -0.04 3.65 3.88 3kxfC1 LEU 270 H -0.01 0.34 0.33 -0.55 8.37 8.49 3kxfC1 LEU 270 HA -0.01 0.16 0.74 -0.75 4.35 4.48 3kxfC1 LEU 270 HB2 -0.00 -0.05 0.16 -0.04 1.64 1.71 3kxfC1 LEU 270 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 3kxfC1 LEU 270 HG 0.01 0.07 0.00 -0.04 1.64 1.68 3kxfC1 LEU 270 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 3kxfC1 LEU 270 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 3kxfC1 THR 271 H -0.00 0.22 0.15 -0.55 8.28 8.10 3kxfC1 THR 271 HA 0.13 0.32 0.71 -0.75 4.39 4.80 3kxfC1 THR 271 HB 0.10 -0.00 -0.08 -0.04 4.32 4.29 3kxfC1 THR 271 HG23 -0.45 0.01 -0.24 -0.04 1.22 0.50 3kxfC1 LEU 272 H 0.05 0.77 0.29 -0.55 8.37 8.93 3kxfC1 LEU 272 HA 0.08 0.20 0.96 -0.75 4.35 4.83 3kxfC1 LEU 272 HB2 0.02 -0.09 -0.06 -0.04 1.64 1.46 3kxfC1 LEU 272 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 3kxfC1 LEU 272 HG 0.03 -0.01 -0.19 -0.04 1.64 1.43 3kxfC1 LEU 272 HD13 -0.05 0.07 -0.14 -0.04 0.93 0.76 3kxfC1 LEU 272 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.70 3kxfC1 ARG 273 H 0.13 0.23 0.21 -0.55 8.46 8.47 3kxfC1 ARG 273 HA 0.32 0.25 0.88 -0.75 4.34 5.04 3kxfC1 ARG 273 HB2 0.12 -0.06 0.04 -0.04 1.90 1.96 3kxfC1 ARG 273 HB3 0.19 0.09 0.11 -0.04 1.80 2.15 3kxfC1 ARG 273 HG2 0.21 0.26 0.07 -0.04 1.67 2.16 3kxfC1 ARG 273 HG3 0.14 -0.10 -0.25 -0.04 1.67 1.42 3kxfC1 ARG 273 HD2 0.08 -0.06 0.01 -0.04 3.22 3.21 3kxfC1 ARG 273 HD3 0.12 0.12 0.07 -0.04 3.22 3.48 3kxfC1 TRP 274 H 0.51 0.19 0.07 -0.55 7.97 8.19 3kxfC1 TRP 274 HA 0.17 0.05 0.54 -0.75 4.62 4.63 3kxfC1 TRP 274 HB2 0.20 -0.00 -0.05 -0.04 3.23 3.34 3kxfC1 TRP 274 HB3 0.14 -0.01 0.02 -0.04 3.23 3.34 3kxfC1 TRP 274 HD1 0.13 0.23 -0.10 -0.04 7.22 7.44 3kxfC1 TRP 274 HE1 0.02 0.02 -0.08 -0.04 10.20 10.12 3kxfC1 TRP 274 HE3 0.09 -0.03 -0.14 -0.04 7.59 7.47 3kxfC1 TRP 274 HZ2 -0.26 0.02 -0.05 -0.04 7.44 7.10 3kxfC1 TRP 274 HZ3 -0.06 -0.07 -0.07 -0.04 7.13 6.89 3kxfC1 TRP 274 HH2 -0.35 -0.01 -0.05 -0.04 7.19 6.74 3kxfC1 GLU 275 H -0.12 0.19 0.13 -0.55 8.60 8.25 3kxfC1 GLU 275 HA -0.43 0.20 0.92 -0.75 4.29 4.22 3kxfC1 GLU 275 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.13 3kxfC1 GLU 275 HB3 -0.15 0.03 0.09 -0.04 1.99 1.92 3kxfC1 GLU 275 HG2 -0.09 -0.02 0.01 -0.04 2.34 2.19 3kxfC1 GLU 275 HG3 -0.08 0.11 -0.13 -0.04 2.34 2.19 3kxfC1 PRO 276 HA -0.63 0.10 0.16 -0.51 4.44 3.56 3kxfC1 PRO 276 HB2 -0.37 0.03 0.04 -0.04 2.28 1.95 3kxfC1 PRO 276 HB3 -1.05 0.01 0.02 -0.04 2.02 0.96 3kxfC1 PRO 276 HG2 -0.39 0.04 0.02 -0.04 2.03 1.66 3kxfC1 PRO 276 HG3 -0.56 0.00 0.01 -0.04 2.03 1.45 3kxfC1 PRO 276 HD2 -0.58 0.20 0.18 -0.04 3.68 3.43 3kxfC1 PRO 276 HD3 -1.74 0.11 -0.17 -0.04 3.65 1.81