============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 27 0.840 105.015 77.258 55.076 -99.200 -91.000 PHE 29 1.000 99.210 77.276 58.263 -99.200 -91.000 TYR 32 0.840 109.007 79.534 58.512 -99.200 -91.000 TRP 33 1.040 105.094 84.387 63.887 -99.200 -91.000 TRP6 33 1.020 104.270 85.693 65.677 -99.200 -91.000 HIS 35 0.900 103.389 89.351 58.223 -99.200 -91.000 TRP 36 1.040 95.668 87.312 55.681 -99.200 -91.000 TRP6 36 1.020 94.748 86.545 53.654 -99.200 -91.000 TRP 47 1.040 101.136 93.711 58.463 -99.200 -91.000 TRP6 47 1.020 100.773 94.272 60.726 -99.200 -91.000 TYR 60 0.840 93.029 91.303 63.826 -99.200 -91.000 PHE 64 1.000 93.431 97.892 56.531 -99.200 -91.000 TYR 80 0.840 89.561 79.615 55.743 -99.200 -91.000 TYR 94 0.840 91.775 92.794 50.211 -99.200 -91.000 TYR 95 0.840 99.550 90.889 46.356 -99.200 -91.000 TYR 103 0.840 109.151 80.991 50.115 -99.200 -91.000 TRP 104 1.040 105.173 88.733 49.329 -99.200 -91.000 TRP6 104 1.020 103.980 90.731 49.699 -99.200 -91.000 PHE 123 1.000 82.869 90.638 19.855 -99.200 -91.000 TYR 146 0.840 86.790 92.365 31.256 -99.200 -91.000 PHE 147 1.000 81.626 95.400 37.546 -99.200 -91.000 TRP 155 1.040 97.511 85.135 22.731 -99.200 -91.000 TRP6 155 1.020 96.137 85.422 20.836 -99.200 -91.000 HIS 165 0.900 103.882 93.514 23.109 -99.200 -91.000 PHE 167 1.000 98.171 96.768 23.999 -99.200 -91.000 TYR 177 0.840 86.791 97.273 34.912 -99.200 -91.000 TYR 195 0.840 99.451 82.161 15.165 -99.200 -91.000 HIS 201 0.900 84.828 88.081 33.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngwH1 GLN 1 HA 0.02 -0.09 0.24 -0.75 4.36 3.77 1ngwH1 GLN 1 HB2 0.04 0.04 -0.06 -0.04 2.15 2.12 1ngwH1 GLN 1 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1ngwH1 GLN 1 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1ngwH1 GLN 1 HG3 0.02 0.01 -0.12 -0.04 2.39 2.25 1ngwH1 GLN 1 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1ngwH1 GLN 1 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1ngwH1 VAL 2 H -0.05 0.05 0.09 -0.55 8.24 7.77 1ngwH1 VAL 2 HA -0.05 0.16 0.51 -0.75 4.13 4.00 1ngwH1 VAL 2 HB -0.73 -0.03 0.12 -0.04 2.12 1.44 1ngwH1 VAL 2 HG13 -0.83 -0.01 -0.20 -0.04 0.97 -0.11 1ngwH1 VAL 2 HG23 -0.46 -0.01 -0.00 -0.04 0.95 0.43 1ngwH1 GLN 3 H 0.02 0.40 0.27 -0.55 8.47 8.62 1ngwH1 GLN 3 HA 0.04 0.15 0.91 -0.75 4.36 4.70 1ngwH1 GLN 3 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 1ngwH1 GLN 3 HB3 0.02 -0.07 -0.03 -0.04 2.02 1.91 1ngwH1 GLN 3 HG2 0.04 0.06 -0.24 -0.04 2.40 2.22 1ngwH1 GLN 3 HG3 0.02 0.24 -0.52 -0.04 2.39 2.09 1ngwH1 GLN 3 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 1ngwH1 GLN 3 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 1ngwH1 LEU 4 H 0.05 0.21 0.01 -0.55 8.37 8.09 1ngwH1 LEU 4 HA 0.01 0.36 0.85 -0.75 4.35 4.81 1ngwH1 LEU 4 HB2 0.04 0.06 -0.10 -0.04 1.64 1.60 1ngwH1 LEU 4 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1ngwH1 LEU 4 HG 0.02 -0.06 -0.49 -0.04 1.64 1.07 1ngwH1 LEU 4 HD13 -0.03 -0.01 -0.32 -0.04 0.93 0.52 1ngwH1 LEU 4 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 1ngwH1 LEU 5 H -0.00 0.39 0.04 -0.55 8.37 8.25 1ngwH1 LEU 5 HA 0.03 0.02 0.66 -0.75 4.35 4.30 1ngwH1 LEU 5 HB2 0.01 -0.01 0.06 -0.04 1.64 1.67 1ngwH1 LEU 5 HB3 -0.01 0.08 0.14 -0.04 1.64 1.80 1ngwH1 LEU 5 HG 0.01 -0.03 -0.32 -0.04 1.64 1.25 1ngwH1 LEU 5 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 1ngwH1 LEU 5 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1ngwH1 GLU 6 H 0.04 0.17 0.23 -0.55 8.60 8.50 1ngwH1 GLU 6 HA 0.04 0.10 0.84 -0.75 4.29 4.52 1ngwH1 GLU 6 HB2 0.13 0.07 0.21 -0.04 2.09 2.45 1ngwH1 GLU 6 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 1ngwH1 GLU 6 HG2 0.08 -0.14 0.11 -0.04 2.34 2.36 1ngwH1 GLU 6 HG3 0.09 0.27 -0.20 -0.04 2.34 2.45 1ngwH1 SER 7 H 0.10 0.16 0.14 -0.55 8.46 8.32 1ngwH1 SER 7 HA 0.05 0.00 0.36 -0.75 4.49 4.15 1ngwH1 SER 7 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 1ngwH1 SER 7 HB3 0.05 0.13 0.13 -0.04 3.93 4.20 1ngwH1 GLY 8 H 0.03 0.07 0.17 -0.55 8.43 8.16 1ngwH1 GLY 8 HA2 0.03 0.16 0.75 -0.51 4.01 4.44 1ngwH1 GLY 8 HA3 0.02 0.02 0.36 -0.51 4.01 3.89 1ngwH1 ALA 9 H 0.02 0.08 0.20 -0.55 8.40 8.16 1ngwH1 ALA 9 HA 0.03 -0.02 0.48 -0.75 4.34 4.08 1ngwH1 ALA 9 HB3 0.01 0.02 0.22 -0.04 1.41 1.62 1ngwH1 GLU 10 H 0.02 0.30 0.28 -0.55 8.60 8.66 1ngwH1 GLU 10 HA 0.00 0.15 1.00 -0.75 4.29 4.70 1ngwH1 GLU 10 HB2 0.01 -0.09 0.05 -0.04 2.09 2.02 1ngwH1 GLU 10 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1ngwH1 GLU 10 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1ngwH1 GLU 10 HG3 0.01 0.37 -0.26 -0.04 2.34 2.42 1ngwH1 LEU 11 H 0.01 0.20 0.23 -0.55 8.37 8.27 1ngwH1 LEU 11 HA 0.03 0.14 0.88 -0.75 4.35 4.65 1ngwH1 LEU 11 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1ngwH1 LEU 11 HB3 0.04 0.01 0.20 -0.04 1.64 1.84 1ngwH1 LEU 11 HG 0.09 -0.00 -0.28 -0.04 1.64 1.41 1ngwH1 LEU 11 HD13 0.16 0.07 -0.03 -0.04 0.93 1.09 1ngwH1 LEU 11 HD23 0.17 0.03 -0.08 -0.04 0.89 0.98 1ngwH1 VAL 12 H 0.05 0.65 0.31 -0.55 8.24 8.70 1ngwH1 VAL 12 HA 0.03 0.15 0.91 -0.75 4.13 4.46 1ngwH1 VAL 12 HB 0.01 0.01 -0.33 -0.04 2.12 1.77 1ngwH1 VAL 12 HG13 0.02 -0.00 -0.27 -0.04 0.97 0.68 1ngwH1 VAL 12 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 1ngwH1 LYS 13 H 0.03 0.10 0.10 -0.55 8.42 8.09 1ngwH1 LYS 13 HA 0.05 0.38 0.47 -0.75 4.32 4.47 1ngwH1 LYS 13 HB2 0.02 -0.10 0.09 -0.04 1.87 1.84 1ngwH1 LYS 13 HB3 0.02 0.07 0.00 -0.04 1.79 1.84 1ngwH1 LYS 13 HG2 0.04 0.20 0.05 -0.04 1.46 1.70 1ngwH1 LYS 13 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 1ngwH1 LYS 13 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1ngwH1 LYS 13 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1ngwH1 LYS 13 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 1ngwH1 LYS 13 HE3 0.02 0.20 0.10 -0.04 2.99 3.27 1ngwH1 PRO 14 HA 0.03 0.09 0.25 -0.51 4.44 4.30 1ngwH1 PRO 14 HB2 0.02 0.01 0.06 -0.04 2.28 2.32 1ngwH1 PRO 14 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1ngwH1 PRO 14 HG2 0.03 -0.05 -0.04 -0.04 2.03 1.92 1ngwH1 PRO 14 HG3 0.05 0.07 -0.21 -0.04 2.03 1.90 1ngwH1 PRO 14 HD2 0.03 0.09 -0.05 -0.04 3.68 3.71 1ngwH1 PRO 14 HD3 0.06 0.32 -0.47 -0.04 3.65 3.52 1ngwH1 GLY 15 H 0.02 0.49 0.19 -0.55 8.43 8.58 1ngwH1 GLY 15 HA2 0.01 -0.05 0.38 -0.51 4.01 3.83 1ngwH1 GLY 15 HA3 0.01 0.12 0.70 -0.51 4.01 4.33 1ngwH1 ALA 16 H 0.01 0.65 -0.28 -0.55 8.40 8.23 1ngwH1 ALA 16 HA -0.01 0.07 0.49 -0.75 4.34 4.13 1ngwH1 ALA 16 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1ngwH1 SER 17 H -0.02 0.25 0.21 -0.55 8.46 8.35 1ngwH1 SER 17 HA -0.03 0.15 0.82 -0.75 4.49 4.67 1ngwH1 SER 17 HB2 -0.03 -0.09 0.04 -0.04 3.95 3.83 1ngwH1 SER 17 HB3 -0.05 0.17 0.07 -0.04 3.93 4.09 1ngwH1 VAL 18 H -0.07 0.33 0.27 -0.55 8.24 8.22 1ngwH1 VAL 18 HA -0.05 0.22 1.02 -0.75 4.13 4.57 1ngwH1 VAL 18 HB -0.07 0.02 -0.04 -0.04 2.12 1.99 1ngwH1 VAL 18 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1ngwH1 VAL 18 HG23 -0.14 -0.01 -0.10 -0.04 0.95 0.66 1ngwH1 LYS 19 H -0.05 0.24 0.13 -0.55 8.42 8.18 1ngwH1 LYS 19 HA -0.10 0.29 1.00 -0.75 4.32 4.75 1ngwH1 LYS 19 HB2 -0.09 0.01 -0.08 -0.04 1.87 1.68 1ngwH1 LYS 19 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.76 1ngwH1 LYS 19 HG2 0.08 0.00 -0.38 -0.04 1.46 1.12 1ngwH1 LYS 19 HG3 -0.04 0.02 -0.18 -0.04 1.46 1.21 1ngwH1 LYS 19 HD2 -0.19 -0.02 -0.08 -0.04 1.69 1.35 1ngwH1 LYS 19 HD3 -0.67 -0.01 -0.14 -0.04 1.68 0.81 1ngwH1 LYS 19 HE2 -0.15 0.00 -0.11 -0.04 2.99 2.70 1ngwH1 LYS 19 HE3 -0.25 -0.02 -0.10 -0.04 2.99 2.58 1ngwH1 LEU 20 H -0.16 0.68 0.31 -0.55 8.37 8.65 1ngwH1 LEU 20 HA 0.04 0.09 0.80 -0.75 4.35 4.54 1ngwH1 LEU 20 HB2 -0.32 -0.04 0.08 -0.04 1.64 1.32 1ngwH1 LEU 20 HB3 0.12 0.03 0.06 -0.04 1.64 1.82 1ngwH1 LEU 20 HG -0.24 -0.01 -0.11 -0.04 1.64 1.24 1ngwH1 LEU 20 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.49 1ngwH1 LEU 20 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1ngwH1 SER 21 H 0.14 0.02 0.26 -0.55 8.46 8.34 1ngwH1 SER 21 HA -0.06 0.38 0.90 -0.75 4.49 4.96 1ngwH1 SER 21 HB2 0.05 -0.10 0.05 -0.04 3.95 3.91 1ngwH1 SER 21 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.87 1ngwH1 CYS 22 H -0.15 0.15 0.04 -0.55 8.50 8.00 1ngwH1 CYS 22 HA -0.01 0.16 0.56 -0.75 4.58 4.54 1ngwH1 CYS 22 HB2 -0.01 0.08 -0.23 -0.04 2.97 2.77 1ngwH1 CYS 22 HB3 0.03 -0.08 0.09 -0.04 2.97 2.96 1ngwH1 LYS 23 H -0.06 0.43 0.24 -0.55 8.42 8.48 1ngwH1 LYS 23 HA -0.21 0.23 0.90 -0.75 4.32 4.48 1ngwH1 LYS 23 HB2 -0.09 -0.12 0.13 -0.04 1.87 1.75 1ngwH1 LYS 23 HB3 -0.06 -0.06 0.20 -0.04 1.79 1.82 1ngwH1 LYS 23 HG2 -0.10 0.05 -0.09 -0.04 1.46 1.28 1ngwH1 LYS 23 HG3 -0.15 0.23 0.11 -0.04 1.46 1.61 1ngwH1 LYS 23 HD2 -0.06 -0.07 0.01 -0.04 1.69 1.53 1ngwH1 LYS 23 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 1ngwH1 LYS 23 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.84 1ngwH1 LYS 23 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1ngwH1 ALA 24 H -0.35 0.70 0.49 -0.55 8.40 8.70 1ngwH1 ALA 24 HA -0.02 0.29 1.02 -0.75 4.34 4.87 1ngwH1 ALA 24 HB3 -0.11 -0.04 0.09 -0.04 1.41 1.30 1ngwH1 SER 25 H 0.07 0.37 0.39 -0.55 8.46 8.75 1ngwH1 SER 25 HA -0.11 0.05 0.52 -0.75 4.49 4.19 1ngwH1 SER 25 HB2 -0.04 -0.09 0.20 -0.04 3.95 3.98 1ngwH1 SER 25 HB3 -0.06 0.23 -0.09 -0.04 3.93 3.97 1ngwH1 GLY 26 H -0.01 0.16 0.15 -0.55 8.43 8.19 1ngwH1 GLY 26 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 1ngwH1 GLY 26 HA3 0.05 0.23 0.29 -0.51 4.01 4.07 1ngwH1 TYR 27 H -0.02 0.17 -0.46 -0.55 8.29 7.43 1ngwH1 TYR 27 HA 0.02 0.11 0.48 -0.75 4.56 4.43 1ngwH1 TYR 27 HB2 0.07 -0.05 0.04 -0.04 3.06 3.08 1ngwH1 TYR 27 HB3 -0.09 0.12 -0.29 -0.04 2.98 2.68 1ngwH1 TYR 27 HD2 0.11 0.12 -0.21 -0.04 7.15 7.14 1ngwH1 TYR 27 HE2 0.11 0.04 -0.04 -0.04 6.85 6.92 1ngwH1 THR 28 H 0.17 0.17 0.07 -0.55 8.28 8.14 1ngwH1 THR 28 HA -0.05 0.09 0.48 -0.75 4.39 4.16 1ngwH1 THR 28 HB 0.02 0.06 0.10 -0.04 4.32 4.46 1ngwH1 THR 28 HG23 0.11 -0.00 0.12 -0.04 1.22 1.42 1ngwH1 PHE 29 H -0.14 0.30 0.29 -0.55 8.34 8.24 1ngwH1 PHE 29 HA -0.52 0.05 0.27 -0.75 4.62 3.66 1ngwH1 PHE 29 HB2 -0.32 0.09 0.13 -0.04 3.15 3.00 1ngwH1 PHE 29 HB3 -0.16 -0.01 0.13 -0.04 3.06 2.97 1ngwH1 PHE 29 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.13 1ngwH1 PHE 29 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 1ngwH1 PHE 29 HZ -0.01 0.01 -0.27 -0.04 7.32 7.01 1ngwH1 THR 30 H -0.05 0.09 -0.17 -0.55 8.28 7.61 1ngwH1 THR 30 HA -0.42 0.05 0.25 -0.75 4.39 3.51 1ngwH1 THR 30 HB -0.14 -0.03 0.08 -0.04 4.32 4.19 1ngwH1 THR 30 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.15 1ngwH1 SER 31 H -0.06 0.41 -0.58 -0.55 8.46 7.67 1ngwH1 SER 31 HA -0.16 0.10 0.73 -0.75 4.49 4.40 1ngwH1 SER 31 HB2 -0.11 0.07 0.17 -0.04 3.95 4.04 1ngwH1 SER 31 HB3 -0.36 -0.04 0.00 -0.04 3.93 3.49 1ngwH1 TYR 32 H 0.27 0.15 0.10 -0.55 8.29 8.26 1ngwH1 TYR 32 HA 0.25 0.04 0.64 -0.75 4.56 4.74 1ngwH1 TYR 32 HB2 0.19 0.07 0.11 -0.04 3.06 3.40 1ngwH1 TYR 32 HB3 0.11 -0.14 0.16 -0.04 2.98 3.07 1ngwH1 TYR 32 HD2 0.23 0.03 0.03 -0.04 7.15 7.39 1ngwH1 TYR 32 HE2 0.10 -0.00 -0.00 -0.04 6.85 6.90 1ngwH1 TRP 33 H 0.82 0.01 0.22 -0.55 7.97 8.47 1ngwH1 TRP 33 HA -0.09 0.16 0.59 -0.75 4.62 4.54 1ngwH1 TRP 33 HB2 -0.13 -0.05 0.01 -0.04 3.23 3.02 1ngwH1 TRP 33 HB3 -0.11 0.05 0.05 -0.04 3.23 3.18 1ngwH1 TRP 33 HD1 0.00 -0.14 0.22 -0.04 7.22 7.26 1ngwH1 TRP 33 HE1 -0.03 0.02 0.04 -0.04 10.20 10.19 1ngwH1 TRP 33 HE3 -0.01 0.00 -0.18 -0.04 7.59 7.35 1ngwH1 TRP 33 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1ngwH1 TRP 33 HZ3 0.03 -0.00 -0.13 -0.04 7.13 6.99 1ngwH1 TRP 33 HH2 0.01 0.00 -0.05 -0.04 7.19 7.12 1ngwH1 MET 34 H 0.09 0.56 0.36 -0.55 8.47 8.94 1ngwH1 MET 34 HA -0.06 0.21 1.05 -0.75 4.52 4.97 1ngwH1 MET 34 HB2 0.07 -0.00 0.10 -0.04 2.15 2.27 1ngwH1 MET 34 HB3 -0.07 0.06 -0.01 -0.04 2.03 1.97 1ngwH1 MET 34 HG2 0.07 0.05 -0.26 -0.04 2.63 2.45 1ngwH1 MET 34 HG3 0.25 -0.04 -0.10 -0.04 2.56 2.63 1ngwH1 MET 34 HE3 -0.08 0.00 -0.17 -0.04 2.10 1.81 1ngwH1 HIS 35 H -0.14 0.67 0.30 -0.55 8.41 8.70 1ngwH1 HIS 35 HA 0.14 0.31 1.13 -0.75 4.63 5.45 1ngwH1 HIS 35 HB2 -0.18 -0.06 -0.02 -0.04 3.26 2.96 1ngwH1 HIS 35 HB3 0.18 -0.05 0.08 -0.04 3.20 3.36 1ngwH1 HIS 35 HD2 -0.11 0.16 -0.36 -0.04 6.97 6.60 1ngwH1 HIS 35 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.53 1ngwH1 TRP 36 H 0.18 0.30 0.33 -0.55 7.97 8.23 1ngwH1 TRP 36 HA 0.02 0.34 0.93 -0.75 4.62 5.16 1ngwH1 TRP 36 HB2 -0.16 -0.11 0.08 -0.04 3.23 3.00 1ngwH1 TRP 36 HB3 -0.05 0.01 -0.02 -0.04 3.23 3.12 1ngwH1 TRP 36 HD1 -0.07 -0.02 -0.41 -0.04 7.22 6.68 1ngwH1 TRP 36 HE1 0.00 -0.01 -0.30 -0.04 10.20 9.85 1ngwH1 TRP 36 HE3 0.09 0.02 -0.20 -0.04 7.59 7.45 1ngwH1 TRP 36 HZ2 -0.02 0.06 -0.48 -0.04 7.44 6.96 1ngwH1 TRP 36 HZ3 0.05 -0.02 -0.23 -0.04 7.13 6.89 1ngwH1 TRP 36 HH2 -0.00 0.13 -0.37 -0.04 7.19 6.91 1ngwH1 VAL 37 H 0.26 0.82 0.39 -0.55 8.24 9.15 1ngwH1 VAL 37 HA 0.12 0.18 1.22 -0.75 4.13 4.90 1ngwH1 VAL 37 HB 0.40 -0.06 -0.00 -0.04 2.12 2.42 1ngwH1 VAL 37 HG13 0.31 0.04 -0.23 -0.04 0.97 1.05 1ngwH1 VAL 37 HG23 0.00 -0.02 -0.24 -0.04 0.95 0.66 1ngwH1 LYS 38 H 0.04 0.76 0.34 -0.55 8.42 9.00 1ngwH1 LYS 38 HA -0.31 0.18 0.92 -0.75 4.32 4.36 1ngwH1 LYS 38 HB2 -0.18 -0.05 -0.04 -0.04 1.87 1.56 1ngwH1 LYS 38 HB3 -0.08 0.01 0.11 -0.04 1.79 1.78 1ngwH1 LYS 38 HG2 -0.08 0.04 -0.39 -0.04 1.46 0.99 1ngwH1 LYS 38 HG3 -0.50 -0.02 -0.11 -0.04 1.46 0.80 1ngwH1 LYS 38 HD2 0.17 -0.05 -0.11 -0.04 1.69 1.67 1ngwH1 LYS 38 HD3 0.27 -0.05 -0.12 -0.04 1.68 1.74 1ngwH1 LYS 38 HE2 0.10 0.03 -0.15 -0.04 2.99 2.93 1ngwH1 LYS 38 HE3 0.06 0.06 -0.20 -0.04 2.99 2.87 1ngwH1 GLN 39 H -0.20 0.45 0.32 -0.55 8.47 8.49 1ngwH1 GLN 39 HA 0.08 0.25 1.14 -0.75 4.36 5.09 1ngwH1 GLN 39 HB2 0.27 -0.04 -0.03 -0.04 2.15 2.31 1ngwH1 GLN 39 HB3 0.00 -0.18 0.17 -0.04 2.02 1.97 1ngwH1 GLN 39 HG2 0.06 -0.12 -0.26 -0.04 2.40 2.04 1ngwH1 GLN 39 HG3 0.08 0.36 -0.03 -0.04 2.39 2.76 1ngwH1 GLN 39 HE21 0.03 -0.10 -0.05 -0.04 6.97 6.81 1ngwH1 GLN 39 HE22 0.06 0.33 0.01 -0.04 7.69 8.04 1ngwH1 ARG 40 H -0.10 -0.33 0.25 -0.55 8.46 7.72 1ngwH1 ARG 40 HA -0.03 -0.01 0.56 -0.75 4.34 4.11 1ngwH1 ARG 40 HB2 -0.01 -0.06 -0.20 -0.04 1.90 1.59 1ngwH1 ARG 40 HB3 0.03 0.24 0.17 -0.04 1.80 2.20 1ngwH1 ARG 40 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.56 1ngwH1 ARG 40 HG3 0.03 0.07 0.13 -0.04 1.67 1.86 1ngwH1 ARG 40 HD2 0.05 -0.06 0.06 -0.04 3.22 3.23 1ngwH1 ARG 40 HD3 0.05 0.19 0.02 -0.04 3.22 3.45 1ngwH1 PRO 41 HA 0.01 -0.08 0.40 -0.51 4.44 4.26 1ngwH1 PRO 41 HB2 0.03 0.05 0.10 -0.04 2.28 2.42 1ngwH1 PRO 41 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1ngwH1 PRO 41 HG2 0.03 0.07 0.05 -0.04 2.03 2.13 1ngwH1 PRO 41 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 1ngwH1 PRO 41 HD2 0.02 0.27 0.18 -0.04 3.68 4.11 1ngwH1 PRO 41 HD3 -0.01 -0.03 0.21 -0.04 3.65 3.78 1ngwH1 GLY 42 H 0.02 0.06 0.13 -0.55 8.43 8.10 1ngwH1 GLY 42 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 1ngwH1 GLY 42 HA3 0.02 -0.03 0.33 -0.51 4.01 3.83 1ngwH1 ARG 43 H 0.03 0.49 -0.53 -0.55 8.46 7.89 1ngwH1 ARG 43 HA 0.03 0.08 0.85 -0.75 4.34 4.55 1ngwH1 ARG 43 HB2 0.04 0.25 0.09 -0.04 1.90 2.24 1ngwH1 ARG 43 HB3 0.04 -0.30 0.19 -0.04 1.80 1.69 1ngwH1 ARG 43 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 1ngwH1 ARG 43 HG3 0.03 0.11 -0.04 -0.04 1.67 1.73 1ngwH1 ARG 43 HD2 0.04 0.07 -0.01 -0.04 3.22 3.27 1ngwH1 ARG 43 HD3 0.04 -0.08 0.01 -0.04 3.22 3.16 1ngwH1 GLY 44 H 0.05 0.00 0.11 -0.55 8.43 8.04 1ngwH1 GLY 44 HA2 0.04 0.06 0.36 -0.51 4.01 3.96 1ngwH1 GLY 44 HA3 0.05 -0.09 0.43 -0.51 4.01 3.89 1ngwH1 LEU 45 H 0.08 0.18 0.18 -0.55 8.37 8.26 1ngwH1 LEU 45 HA 0.13 0.30 0.83 -0.75 4.35 4.85 1ngwH1 LEU 45 HB2 0.10 -0.08 0.03 -0.04 1.64 1.65 1ngwH1 LEU 45 HB3 0.18 -0.05 -0.10 -0.04 1.64 1.63 1ngwH1 LEU 45 HG 0.08 0.18 -0.27 -0.04 1.64 1.59 1ngwH1 LEU 45 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1ngwH1 LEU 45 HD23 0.23 0.01 -0.05 -0.04 0.89 1.04 1ngwH1 GLU 46 H 0.14 0.73 0.28 -0.55 8.60 9.22 1ngwH1 GLU 46 HA 0.21 0.13 1.04 -0.75 4.29 4.91 1ngwH1 GLU 46 HB2 0.19 -0.05 0.06 -0.04 2.09 2.25 1ngwH1 GLU 46 HB3 0.34 0.02 0.03 -0.04 1.99 2.35 1ngwH1 GLU 46 HG2 0.18 0.01 -0.19 -0.04 2.34 2.30 1ngwH1 GLU 46 HG3 0.15 0.04 -0.27 -0.04 2.34 2.21 1ngwH1 TRP 47 H 0.38 0.15 0.16 -0.55 7.97 8.11 1ngwH1 TRP 47 HA 0.03 0.10 0.67 -0.75 4.62 4.67 1ngwH1 TRP 47 HB2 0.01 0.03 0.07 -0.04 3.23 3.30 1ngwH1 TRP 47 HB3 0.07 -0.02 0.11 -0.04 3.23 3.35 1ngwH1 TRP 47 HD1 -0.08 0.01 0.01 -0.04 7.22 7.11 1ngwH1 TRP 47 HE1 0.58 0.03 -0.10 -0.04 10.20 10.67 1ngwH1 TRP 47 HE3 0.10 -0.03 -0.14 -0.04 7.59 7.48 1ngwH1 TRP 47 HZ2 0.14 -0.00 -0.20 -0.04 7.44 7.34 1ngwH1 TRP 47 HZ3 0.10 -0.01 -0.21 -0.04 7.13 6.97 1ngwH1 TRP 47 HH2 0.09 0.00 -0.22 -0.04 7.19 7.02 1ngwH1 ILE 48 H -0.41 0.63 0.43 -0.55 8.25 8.35 1ngwH1 ILE 48 HA -0.55 0.11 0.88 -0.75 4.18 3.87 1ngwH1 ILE 48 HB -0.20 0.05 0.13 -0.04 1.89 1.83 1ngwH1 ILE 48 HG12 -1.24 -0.01 -0.10 -0.04 1.49 0.10 1ngwH1 ILE 48 HG13 -0.40 0.03 -0.19 -0.04 1.21 0.62 1ngwH1 ILE 48 HG23 -0.30 -0.02 -0.20 -0.04 0.93 0.38 1ngwH1 ILE 48 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.58 1ngwH1 GLY 49 H -0.65 0.28 0.33 -0.55 8.43 7.84 1ngwH1 GLY 49 HA2 -1.22 0.10 0.63 -0.51 4.01 3.01 1ngwH1 GLY 49 HA3 -0.58 0.03 0.37 -0.51 4.01 3.33 1ngwH1 MET 50 H -0.15 0.89 0.45 -0.55 8.47 9.11 1ngwH1 MET 50 HA 0.15 0.36 1.12 -0.75 4.52 5.39 1ngwH1 MET 50 HB2 0.78 -0.03 -0.06 -0.04 2.15 2.80 1ngwH1 MET 50 HB3 0.40 -0.06 0.10 -0.04 2.03 2.43 1ngwH1 MET 50 HG2 0.44 -0.02 -0.16 -0.04 2.63 2.84 1ngwH1 MET 50 HG3 -0.04 0.08 -0.03 -0.04 2.56 2.52 1ngwH1 MET 50 HE3 0.26 0.01 -0.08 -0.04 2.10 2.25 1ngwH1 ILE 51 H 0.11 0.56 0.32 -0.55 8.25 8.69 1ngwH1 ILE 51 HA 0.04 0.18 0.91 -0.75 4.18 4.56 1ngwH1 ILE 51 HB 0.03 -0.01 -0.27 -0.04 1.89 1.60 1ngwH1 ILE 51 HG12 0.01 -0.03 -0.57 -0.04 1.49 0.86 1ngwH1 ILE 51 HG13 0.01 0.14 -0.17 -0.04 1.21 1.15 1ngwH1 ILE 51 HG23 0.14 0.02 -0.12 -0.04 0.93 0.93 1ngwH1 ILE 51 HD13 0.08 0.01 -0.49 -0.04 0.88 0.44 1ngwH1 ASP 52 H -0.09 0.73 0.14 -0.55 8.40 8.63 1ngwH1 ASP 52 HA -0.45 0.13 0.72 -0.75 4.63 4.28 1ngwH1 ASP 52 HB2 -0.91 0.02 0.03 -0.04 2.71 1.81 1ngwH1 ASP 52 HB3 -0.34 -0.06 0.17 -0.04 2.70 2.43 1ngwH1 PRO 53 HA -0.17 0.02 0.23 -0.51 4.44 4.00 1ngwH1 PRO 53 HB2 -0.59 -0.03 -0.04 -0.04 2.28 1.59 1ngwH1 PRO 53 HB3 -1.22 -0.05 -0.13 -0.04 2.02 0.57 1ngwH1 PRO 53 HG2 -0.57 0.45 0.06 -0.04 2.03 1.93 1ngwH1 PRO 53 HG3 -0.42 -0.04 -0.03 -0.04 2.03 1.49 1ngwH1 PRO 53 HD2 -0.39 0.11 -0.01 -0.04 3.68 3.34 1ngwH1 PRO 53 HD3 -0.20 0.20 0.41 -0.04 3.65 4.01 1ngwH1 ASN 54 H -0.32 0.16 -0.20 -0.55 8.53 7.63 1ngwH1 ASN 54 HA -0.14 0.05 0.38 -0.75 4.76 4.30 1ngwH1 ASN 54 HB2 -0.22 0.37 0.21 -0.04 2.88 3.20 1ngwH1 ASN 54 HB3 -0.23 -0.26 0.19 -0.04 2.79 2.46 1ngwH1 ASN 54 HD21 -0.08 -0.04 -0.00 -0.04 7.03 6.86 1ngwH1 ASN 54 HD22 -0.12 0.11 0.03 -0.04 7.74 7.71 1ngwH1 SER 55 H -0.21 0.04 0.02 -0.55 8.46 7.77 1ngwH1 SER 55 HA -0.08 0.06 0.37 -0.75 4.49 4.08 1ngwH1 SER 55 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 1ngwH1 SER 55 HB3 -0.14 0.02 0.14 -0.04 3.93 3.91 1ngwH1 GLY 56 H -0.14 0.08 -0.05 -0.55 8.43 7.77 1ngwH1 GLY 56 HA2 -0.04 0.10 0.22 -0.51 4.01 3.79 1ngwH1 GLY 56 HA3 -0.03 0.17 0.86 -0.51 4.01 4.51 1ngwH1 GLY 57 H -0.09 -0.10 0.04 -0.55 8.43 7.74 1ngwH1 GLY 57 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1ngwH1 GLY 57 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.79 1ngwH1 THR 58 H 0.10 0.22 0.26 -0.55 8.28 8.30 1ngwH1 THR 58 HA 0.08 0.11 0.87 -0.75 4.39 4.69 1ngwH1 THR 58 HB -0.17 0.13 0.18 -0.04 4.32 4.42 1ngwH1 THR 58 HG23 0.04 0.04 -0.23 -0.04 1.22 1.03 1ngwH1 LYS 59 H 0.02 0.66 0.29 -0.55 8.42 8.84 1ngwH1 LYS 59 HA 0.24 0.12 0.83 -0.75 4.32 4.76 1ngwH1 LYS 59 HB2 0.24 0.04 -0.08 -0.04 1.87 2.02 1ngwH1 LYS 59 HB3 0.31 -0.06 0.09 -0.04 1.79 2.09 1ngwH1 LYS 59 HG2 0.31 -0.03 -0.05 -0.04 1.46 1.65 1ngwH1 LYS 59 HG3 0.43 0.03 -0.27 -0.04 1.46 1.60 1ngwH1 LYS 59 HD2 0.24 0.06 0.04 -0.04 1.69 1.98 1ngwH1 LYS 59 HD3 0.22 -0.01 0.17 -0.04 1.68 2.02 1ngwH1 LYS 59 HE2 0.14 -0.00 0.04 -0.04 2.99 3.13 1ngwH1 LYS 59 HE3 0.17 -0.01 0.01 -0.04 2.99 3.12 1ngwH1 TYR 60 H 0.39 0.17 0.15 -0.55 8.29 8.46 1ngwH1 TYR 60 HA -0.20 0.14 1.09 -0.75 4.56 4.84 1ngwH1 TYR 60 HB2 0.02 -0.04 -0.04 -0.04 3.06 2.97 1ngwH1 TYR 60 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 1ngwH1 TYR 60 HD2 -0.00 -0.05 -0.13 -0.04 7.15 6.93 1ngwH1 TYR 60 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.65 1ngwH1 ASN 61 H -0.07 0.68 0.37 -0.55 8.53 8.96 1ngwH1 ASN 61 HA 0.29 0.07 0.56 -0.75 4.76 4.94 1ngwH1 ASN 61 HB2 0.02 0.12 0.07 -0.04 2.88 3.05 1ngwH1 ASN 61 HB3 0.33 -0.14 0.36 -0.04 2.79 3.30 1ngwH1 ASN 61 HD21 0.34 -0.05 0.04 -0.04 7.03 7.32 1ngwH1 ASN 61 HD22 0.48 0.19 0.08 -0.04 7.74 8.45 1ngwH1 GLU 62 H 0.17 0.22 0.14 -0.55 8.60 8.59 1ngwH1 GLU 62 HA 0.08 0.02 0.35 -0.75 4.29 3.99 1ngwH1 GLU 62 HB2 0.10 0.04 0.19 -0.04 2.09 2.38 1ngwH1 GLU 62 HB3 0.07 0.02 0.25 -0.04 1.99 2.29 1ngwH1 GLU 62 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 1ngwH1 GLU 62 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 1ngwH1 LYS 63 H 0.10 0.86 0.40 -0.55 8.42 9.22 1ngwH1 LYS 63 HA -0.08 0.16 0.71 -0.75 4.32 4.35 1ngwH1 LYS 63 HB2 -0.06 0.06 -0.16 -0.04 1.87 1.68 1ngwH1 LYS 63 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.60 1ngwH1 LYS 63 HG2 -0.90 0.00 -0.24 -0.04 1.46 0.28 1ngwH1 LYS 63 HG3 -0.27 0.00 0.02 -0.04 1.46 1.18 1ngwH1 LYS 63 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.52 1ngwH1 LYS 63 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 1ngwH1 LYS 63 HE2 -0.44 0.01 -0.06 -0.04 2.99 2.45 1ngwH1 LYS 63 HE3 -0.20 -0.01 -0.03 -0.04 2.99 2.71 1ngwH1 PHE 64 H 0.24 0.33 0.29 -0.55 8.34 8.64 1ngwH1 PHE 64 HA 0.02 0.17 0.73 -0.75 4.62 4.78 1ngwH1 PHE 64 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 1ngwH1 PHE 64 HB3 0.03 -0.01 0.12 -0.04 3.06 3.15 1ngwH1 PHE 64 HD2 0.04 0.01 0.08 -0.04 7.28 7.37 1ngwH1 PHE 64 HE2 0.08 0.06 -0.05 -0.04 7.38 7.43 1ngwH1 PHE 64 HZ 0.07 0.02 -0.08 -0.04 7.32 7.29 1ngwH1 LYS 65 H 0.09 0.01 -0.07 -0.55 8.42 7.90 1ngwH1 LYS 65 HA -0.09 0.05 0.31 -0.75 4.32 3.84 1ngwH1 LYS 65 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 1ngwH1 LYS 65 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1ngwH1 LYS 65 HG2 -0.05 -0.01 -0.07 -0.04 1.46 1.28 1ngwH1 LYS 65 HG3 -0.14 0.07 -0.28 -0.04 1.46 1.08 1ngwH1 LYS 65 HD2 -0.63 0.05 0.05 -0.04 1.69 1.13 1ngwH1 LYS 65 HD3 -0.09 -0.07 -0.04 -0.04 1.68 1.45 1ngwH1 LYS 65 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1ngwH1 LYS 65 HE3 -0.22 0.05 -0.04 -0.04 2.99 2.74 1ngwH1 SER 66 H -0.03 0.05 -0.39 -0.55 8.46 7.55 1ngwH1 SER 66 HA -0.08 0.15 0.58 -0.75 4.49 4.39 1ngwH1 SER 66 HB2 -0.03 0.02 -0.01 -0.04 3.95 3.89 1ngwH1 SER 66 HB3 -0.04 -0.04 0.00 -0.04 3.93 3.81 1ngwH1 LYS 67 H 0.02 0.02 -0.09 -0.55 8.42 7.82 1ngwH1 LYS 67 HA 0.00 0.13 0.65 -0.75 4.32 4.35 1ngwH1 LYS 67 HB2 0.03 -0.02 0.10 -0.04 1.87 1.93 1ngwH1 LYS 67 HB3 0.10 -0.05 0.16 -0.04 1.79 1.96 1ngwH1 LYS 67 HG2 0.07 -0.09 -0.09 -0.04 1.46 1.31 1ngwH1 LYS 67 HG3 0.02 0.29 0.20 -0.04 1.46 1.93 1ngwH1 LYS 67 HD2 0.11 -0.06 -0.02 -0.04 1.69 1.68 1ngwH1 LYS 67 HD3 0.07 -0.09 -0.06 -0.04 1.68 1.56 1ngwH1 LYS 67 HE2 0.02 0.27 0.05 -0.04 2.99 3.28 1ngwH1 LYS 67 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1ngwH1 ALA 68 H 0.07 0.63 0.01 -0.55 8.40 8.56 1ngwH1 ALA 68 HA -0.03 0.52 1.17 -0.75 4.34 5.25 1ngwH1 ALA 68 HB3 0.01 -0.06 -0.09 -0.04 1.41 1.22 1ngwH1 THR 69 H -0.05 0.23 0.24 -0.55 8.28 8.15 1ngwH1 THR 69 HA 0.32 0.10 0.71 -0.75 4.39 4.77 1ngwH1 THR 69 HB 0.05 0.01 -0.07 -0.04 4.32 4.27 1ngwH1 THR 69 HG23 -0.04 0.02 -0.24 -0.04 1.22 0.91 1ngwH1 LEU 70 H 0.22 0.16 0.10 -0.55 8.37 8.30 1ngwH1 LEU 70 HA -0.06 0.38 1.05 -0.75 4.35 4.97 1ngwH1 LEU 70 HB2 -0.08 -0.01 -0.05 -0.04 1.64 1.46 1ngwH1 LEU 70 HB3 0.05 0.05 -0.11 -0.04 1.64 1.59 1ngwH1 LEU 70 HG -0.30 -0.06 -0.18 -0.04 1.64 1.06 1ngwH1 LEU 70 HD13 -0.18 0.01 -0.40 -0.04 0.93 0.32 1ngwH1 LEU 70 HD23 -0.40 0.00 -0.26 -0.04 0.89 0.19 1ngwH1 THR 71 H 0.11 0.73 0.42 -0.55 8.28 8.99 1ngwH1 THR 71 HA 0.09 0.16 0.74 -0.75 4.39 4.63 1ngwH1 THR 71 HB 0.06 0.03 0.04 -0.04 4.32 4.41 1ngwH1 THR 71 HG23 0.06 -0.00 -0.28 -0.04 1.22 0.95 1ngwH1 VAL 72 H 0.12 0.21 0.18 -0.55 8.24 8.20 1ngwH1 VAL 72 HA 0.21 0.26 0.96 -0.75 4.13 4.81 1ngwH1 VAL 72 HB 0.28 -0.14 0.07 -0.04 2.12 2.29 1ngwH1 VAL 72 HG13 0.16 -0.02 -0.33 -0.04 0.97 0.73 1ngwH1 VAL 72 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1ngwH1 ASP 73 H 0.19 0.20 0.01 -0.55 8.40 8.26 1ngwH1 ASP 73 HA 0.10 0.14 0.69 -0.75 4.63 4.80 1ngwH1 ASP 73 HB2 0.21 0.13 -0.17 -0.04 2.71 2.85 1ngwH1 ASP 73 HB3 0.08 -0.09 0.12 -0.04 2.70 2.77 1ngwH1 LYS 74 H 0.08 0.22 0.05 -0.55 8.42 8.22 1ngwH1 LYS 74 HA 0.15 0.02 0.31 -0.75 4.32 4.05 1ngwH1 LYS 74 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 1ngwH1 LYS 74 HB3 0.03 -0.02 0.03 -0.04 1.79 1.80 1ngwH1 LYS 74 HG2 0.04 -0.04 0.12 -0.04 1.46 1.54 1ngwH1 LYS 74 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1ngwH1 LYS 74 HD2 0.02 -0.16 0.03 -0.04 1.69 1.53 1ngwH1 LYS 74 HD3 -0.01 0.41 0.13 -0.04 1.68 2.17 1ngwH1 LYS 74 HE2 -0.07 -0.16 0.14 -0.04 2.99 2.85 1ngwH1 LYS 74 HE3 -0.03 0.14 0.11 -0.04 2.99 3.16 1ngwH1 PRO 75 HA 0.01 0.09 0.56 -0.51 4.44 4.59 1ngwH1 PRO 75 HB2 0.01 -0.12 0.16 -0.04 2.28 2.29 1ngwH1 PRO 75 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 1ngwH1 PRO 75 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1ngwH1 PRO 75 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1ngwH1 PRO 75 HD2 0.04 0.04 -0.22 -0.04 3.68 3.50 1ngwH1 PRO 75 HD3 0.04 0.07 0.01 -0.04 3.65 3.73 1ngwH1 SER 76 H -0.00 0.09 0.06 -0.55 8.46 8.06 1ngwH1 SER 76 HA -0.06 0.09 0.39 -0.75 4.49 4.16 1ngwH1 SER 76 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 1ngwH1 SER 76 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 1ngwH1 ASN 77 H -0.11 0.29 -0.65 -0.55 8.53 7.51 1ngwH1 ASN 77 HA -0.85 -0.02 0.23 -0.75 4.76 3.36 1ngwH1 ASN 77 HB2 -0.36 0.28 0.32 -0.04 2.88 3.08 1ngwH1 ASN 77 HB3 -0.82 -0.15 0.19 -0.04 2.79 1.98 1ngwH1 ASN 77 HD21 -0.09 -0.07 0.03 -0.04 7.03 6.87 1ngwH1 ASN 77 HD22 -0.16 0.11 0.02 -0.04 7.74 7.67 1ngwH1 THR 78 H -0.26 0.16 -0.03 -0.55 8.28 7.59 1ngwH1 THR 78 HA -0.35 0.35 0.90 -0.75 4.39 4.54 1ngwH1 THR 78 HB -0.53 -0.03 -0.13 -0.04 4.32 3.58 1ngwH1 THR 78 HG23 -0.16 0.02 -0.28 -0.04 1.22 0.76 1ngwH1 ALA 79 H -0.14 0.44 0.20 -0.55 8.40 8.35 1ngwH1 ALA 79 HA 0.15 0.17 0.93 -0.75 4.34 4.84 1ngwH1 ALA 79 HB3 0.29 -0.00 -0.01 -0.04 1.41 1.65 1ngwH1 TYR 80 H 0.25 0.83 0.32 -0.55 8.29 9.14 1ngwH1 TYR 80 HA 0.09 0.47 1.09 -0.75 4.56 5.46 1ngwH1 TYR 80 HB2 0.02 -0.06 -0.06 -0.04 3.06 2.92 1ngwH1 TYR 80 HB3 -0.03 0.00 -0.14 -0.04 2.98 2.77 1ngwH1 TYR 80 HD2 0.03 0.09 -0.32 -0.04 7.15 6.90 1ngwH1 TYR 80 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 1ngwH1 MET 81 H -0.26 0.43 0.24 -0.55 8.47 8.33 1ngwH1 MET 81 HA -0.35 0.35 0.99 -0.75 4.52 4.76 1ngwH1 MET 81 HB2 -2.02 -0.00 -0.15 -0.04 2.15 -0.05 1ngwH1 MET 81 HB3 -1.44 -0.06 0.01 -0.04 2.03 0.51 1ngwH1 MET 81 HG2 -0.48 0.04 -0.36 -0.04 2.63 1.80 1ngwH1 MET 81 HG3 -0.52 -0.02 -0.17 -0.04 2.56 1.81 1ngwH1 MET 81 HE3 -0.58 -0.00 -0.17 -0.04 2.10 1.31 1ngwH1 GLN 82 H -0.17 0.49 0.31 -0.55 8.47 8.55 1ngwH1 GLN 82 HA -0.16 0.31 1.30 -0.75 4.36 5.06 1ngwH1 GLN 82 HB2 -0.09 -0.06 -0.10 -0.04 2.15 1.87 1ngwH1 GLN 82 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.96 1ngwH1 GLN 82 HG2 -0.07 0.02 -0.32 -0.04 2.40 1.99 1ngwH1 GLN 82 HG3 -0.08 0.13 -0.16 -0.04 2.39 2.23 1ngwH1 GLN 82 HE21 -0.05 -0.04 -0.11 -0.04 6.97 6.73 1ngwH1 GLN 82 HE22 -0.05 0.02 -0.18 -0.04 7.69 7.44 1ngwH1 LEU 83 H -0.14 0.58 0.35 -0.55 8.37 8.61 1ngwH1 LEU 83 HA -0.07 0.40 1.01 -0.75 4.35 4.94 1ngwH1 LEU 83 HB2 -0.12 -0.12 0.07 -0.04 1.64 1.43 1ngwH1 LEU 83 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.57 1ngwH1 LEU 83 HG -0.32 -0.02 -0.16 -0.04 1.64 1.10 1ngwH1 LEU 83 HD13 -0.50 -0.00 -0.10 -0.04 0.93 0.28 1ngwH1 LEU 83 HD23 -0.17 0.02 -0.27 -0.04 0.89 0.42 1ngwH1 SER 84 H -0.02 0.64 0.35 -0.55 8.46 8.88 1ngwH1 SER 84 HA -0.03 0.14 1.00 -0.75 4.49 4.85 1ngwH1 SER 84 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1ngwH1 SER 84 HB3 -0.03 -0.02 -0.09 -0.04 3.93 3.75 1ngwH1 SER 85 H -0.01 0.28 0.12 -0.55 8.46 8.31 1ngwH1 SER 85 HA 0.00 0.12 0.39 -0.75 4.49 4.25 1ngwH1 SER 85 HB2 -0.00 0.13 0.01 -0.04 3.95 4.06 1ngwH1 SER 85 HB3 0.00 -0.06 0.19 -0.04 3.93 4.02 1ngwH1 LEU 86 H 0.00 0.38 -0.19 -0.55 8.37 8.01 1ngwH1 LEU 86 HA 0.03 0.06 0.31 -0.75 4.35 4.00 1ngwH1 LEU 86 HB2 0.01 0.00 -0.15 -0.04 1.64 1.47 1ngwH1 LEU 86 HB3 0.03 0.02 -0.19 -0.04 1.64 1.47 1ngwH1 LEU 86 HG -0.01 -0.02 -0.23 -0.04 1.64 1.34 1ngwH1 LEU 86 HD13 0.01 0.01 -0.17 -0.04 0.93 0.75 1ngwH1 LEU 86 HD23 -0.02 0.01 -0.37 -0.04 0.89 0.46 1ngwH1 THR 87 H 0.05 0.12 0.20 -0.55 8.28 8.10 1ngwH1 THR 87 HA 0.04 0.21 0.81 -0.75 4.39 4.70 1ngwH1 THR 87 HB 0.03 -0.09 0.20 -0.04 4.32 4.43 1ngwH1 THR 87 HG23 0.02 0.10 -0.13 -0.04 1.22 1.17 1ngwH1 SER 88 H 0.04 0.19 0.18 -0.55 8.46 8.33 1ngwH1 SER 88 HA 0.07 0.16 0.47 -0.75 4.49 4.44 1ngwH1 SER 88 HB2 0.06 0.06 0.12 -0.04 3.95 4.14 1ngwH1 SER 88 HB3 0.05 0.04 0.19 -0.04 3.93 4.17 1ngwH1 GLU 89 H 0.05 0.03 -0.22 -0.55 8.60 7.92 1ngwH1 GLU 89 HA 0.06 0.14 0.44 -0.75 4.29 4.17 1ngwH1 GLU 89 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 1ngwH1 GLU 89 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1ngwH1 GLU 89 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 1ngwH1 GLU 89 HG3 0.06 -0.13 -0.09 -0.04 2.34 2.14 1ngwH1 ASP 90 H 0.08 0.17 -0.39 -0.55 8.40 7.72 1ngwH1 ASP 90 HA 0.18 0.07 0.36 -0.75 4.63 4.49 1ngwH1 ASP 90 HB2 0.09 0.15 0.12 -0.04 2.71 3.02 1ngwH1 ASP 90 HB3 0.12 0.00 -0.01 -0.04 2.70 2.77 1ngwH1 SER 91 H 0.10 0.26 -0.37 -0.55 8.46 7.89 1ngwH1 SER 91 HA 0.13 0.22 0.60 -0.75 4.49 4.68 1ngwH1 SER 91 HB2 0.08 0.18 0.26 -0.04 3.95 4.43 1ngwH1 SER 91 HB3 0.07 -0.03 0.12 -0.04 3.93 4.05 1ngwH1 ALA 92 H 0.15 0.49 0.47 -0.55 8.40 8.97 1ngwH1 ALA 92 HA -0.03 -0.00 0.53 -0.75 4.34 4.08 1ngwH1 ALA 92 HB3 -0.24 0.01 -0.05 -0.04 1.41 1.10 1ngwH1 VAL 93 H -0.19 -0.20 0.30 -0.55 8.24 7.61 1ngwH1 VAL 93 HA -0.07 0.28 0.96 -0.75 4.13 4.55 1ngwH1 VAL 93 HB -0.21 -0.07 0.12 -0.04 2.12 1.91 1ngwH1 VAL 93 HG13 -0.41 0.02 -0.24 -0.04 0.97 0.31 1ngwH1 VAL 93 HG23 -0.06 -0.00 -0.07 -0.04 0.95 0.77 1ngwH1 TYR 94 H 0.11 0.65 0.35 -0.55 8.29 8.85 1ngwH1 TYR 94 HA 0.03 0.33 1.20 -0.75 4.56 5.37 1ngwH1 TYR 94 HB2 0.11 -0.02 0.14 -0.04 3.06 3.25 1ngwH1 TYR 94 HB3 0.27 0.00 -0.04 -0.04 2.98 3.17 1ngwH1 TYR 94 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 1ngwH1 TYR 94 HE2 -0.03 0.03 -0.05 -0.04 6.85 6.77 1ngwH1 TYR 95 H 0.31 0.78 0.38 -0.55 8.29 9.21 1ngwH1 TYR 95 HA 0.15 0.10 0.98 -0.75 4.56 5.03 1ngwH1 TYR 95 HB2 0.28 -0.03 0.03 -0.04 3.06 3.30 1ngwH1 TYR 95 HB3 0.33 -0.01 -0.10 -0.04 2.98 3.16 1ngwH1 TYR 95 HD2 0.27 -0.01 -0.25 -0.04 7.15 7.12 1ngwH1 TYR 95 HE2 0.07 0.11 -0.22 -0.04 6.85 6.78 1ngwH1 CYS 96 H -0.07 0.17 0.20 -0.55 8.50 8.25 1ngwH1 CYS 96 HA -0.89 0.33 0.98 -0.75 4.58 4.25 1ngwH1 CYS 96 HB2 -1.21 0.11 0.06 -0.04 2.97 1.89 1ngwH1 CYS 96 HB3 -2.29 -0.01 -0.03 -0.04 2.97 0.60 1ngwH1 THR 97 H -0.42 0.29 0.11 -0.55 8.28 7.70 1ngwH1 THR 97 HA -0.31 0.27 1.06 -0.75 4.39 4.66 1ngwH1 THR 97 HB -1.13 0.10 0.06 -0.04 4.32 3.31 1ngwH1 THR 97 HG23 -1.63 -0.01 -0.32 -0.04 1.22 -0.77 1ngwH1 ARG 98 H -0.15 0.43 0.26 -0.55 8.46 8.44 1ngwH1 ARG 98 HA -0.04 0.25 0.58 -0.75 4.34 4.38 1ngwH1 ARG 98 HB2 -0.18 0.09 0.10 -0.04 1.90 1.87 1ngwH1 ARG 98 HB3 -0.11 -0.21 0.05 -0.04 1.80 1.49 1ngwH1 ARG 98 HG2 -0.09 -0.17 0.17 -0.04 1.67 1.55 1ngwH1 ARG 98 HG3 -0.36 0.11 0.02 -0.04 1.67 1.40 1ngwH1 ARG 98 HD2 -0.42 -0.09 -0.02 -0.04 3.22 2.65 1ngwH1 ARG 98 HD3 -1.12 -0.04 0.02 -0.04 3.22 2.04 1ngwH1 ARG 99 H 0.08 0.29 0.18 -0.55 8.46 8.45 1ngwH1 ARG 99 HA 0.05 0.08 0.20 -0.75 4.34 3.91 1ngwH1 ARG 99 HB2 0.28 -0.10 0.24 -0.04 1.90 2.29 1ngwH1 ARG 99 HB3 0.21 -0.06 0.14 -0.04 1.80 2.05 1ngwH1 ARG 99 HG2 -0.03 0.06 -0.35 -0.04 1.67 1.30 1ngwH1 ARG 99 HG3 -0.25 0.01 0.01 -0.04 1.67 1.39 1ngwH1 ARG 99 HD2 -0.25 0.04 -0.02 -0.04 3.22 2.96 1ngwH1 ARG 99 HD3 0.25 -0.07 0.08 -0.04 3.22 3.44 1ngwH1 ASP 100 H 0.01 0.04 -0.16 -0.55 8.40 7.75 1ngwH1 ASP 100 HA -0.02 0.23 0.73 -0.75 4.63 4.81 1ngwH1 ASP 100 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 1ngwH1 ASP 100 HB3 -0.01 0.07 0.12 -0.04 2.70 2.83 1ngwH1 MET 101 H -0.04 0.60 -0.51 -0.55 8.47 7.98 1ngwH1 MET 101 HA -0.27 0.03 0.20 -0.75 4.52 3.73 1ngwH1 MET 101 HB2 0.00 0.07 -0.28 -0.04 2.15 1.91 1ngwH1 MET 101 HB3 0.28 -0.01 0.09 -0.04 2.03 2.34 1ngwH1 MET 101 HG2 -0.69 -0.04 -0.09 -0.04 2.63 1.76 1ngwH1 MET 101 HG3 -0.34 0.09 -0.16 -0.04 2.56 2.11 1ngwH1 MET 101 HE3 -0.52 -0.01 -0.10 -0.04 2.10 1.43 1ngwH1 ASP 102 H -0.01 -0.08 -0.36 -0.55 8.40 7.40 1ngwH1 ASP 102 HA -0.05 0.22 0.69 -0.75 4.63 4.74 1ngwH1 ASP 102 HB2 -0.36 0.02 0.01 -0.04 2.71 2.33 1ngwH1 ASP 102 HB3 -0.09 0.07 -0.02 -0.04 2.70 2.62 1ngwH1 TYR 103 H 0.08 -0.06 -0.04 -0.55 8.29 7.71 1ngwH1 TYR 103 HA 0.09 0.24 0.83 -0.75 4.56 4.97 1ngwH1 TYR 103 HB2 -0.16 -0.16 0.06 -0.04 3.06 2.75 1ngwH1 TYR 103 HB3 -0.06 0.13 -0.08 -0.04 2.98 2.94 1ngwH1 TYR 103 HD2 -0.13 -0.02 -0.06 -0.04 7.15 6.89 1ngwH1 TYR 103 HE2 -0.11 0.00 -0.02 -0.04 6.85 6.68 1ngwH1 TRP 104 H 0.33 0.25 0.12 -0.55 7.97 8.13 1ngwH1 TRP 104 HA -0.03 0.15 0.99 -0.75 4.62 4.97 1ngwH1 TRP 104 HB2 -0.12 0.04 -0.03 -0.04 3.23 3.08 1ngwH1 TRP 104 HB3 -0.15 0.03 0.05 -0.04 3.23 3.12 1ngwH1 TRP 104 HD1 -0.11 -0.13 -0.70 -0.04 7.22 6.24 1ngwH1 TRP 104 HE1 -0.11 0.36 -0.10 -0.04 10.20 10.30 1ngwH1 TRP 104 HE3 -0.50 0.00 -0.13 -0.04 7.59 6.92 1ngwH1 TRP 104 HZ2 -0.10 0.03 -0.09 -0.04 7.44 7.24 1ngwH1 TRP 104 HZ3 -0.13 -0.01 -0.14 -0.04 7.13 6.81 1ngwH1 TRP 104 HH2 -0.05 -0.01 -0.12 -0.04 7.19 6.96 1ngwH1 GLY 105 H 0.24 0.09 0.21 -0.55 8.43 8.42 1ngwH1 GLY 105 HA2 0.12 0.27 0.87 -0.51 4.01 4.76 1ngwH1 GLY 105 HA3 0.12 -0.03 0.48 -0.51 4.01 4.07 1ngwH1 ALA 106 H 0.13 0.18 0.24 -0.55 8.40 8.40 1ngwH1 ALA 106 HA 0.17 0.12 0.57 -0.75 4.34 4.45 1ngwH1 ALA 106 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 1ngwH1 GLY 107 H 0.20 -0.11 -0.19 -0.55 8.43 7.79 1ngwH1 GLY 107 HA2 0.06 0.19 0.43 -0.51 4.01 4.19 1ngwH1 GLY 107 HA3 -0.17 0.10 0.43 -0.51 4.01 3.86 1ngwH1 THR 108 H 0.07 0.51 0.31 -0.55 8.28 8.62 1ngwH1 THR 108 HA 0.05 0.22 0.84 -0.75 4.39 4.74 1ngwH1 THR 108 HB 0.16 -0.07 0.10 -0.04 4.32 4.47 1ngwH1 THR 108 HG23 0.06 -0.01 -0.45 -0.04 1.22 0.78 1ngwH1 THR 109 H 0.03 0.15 0.11 -0.55 8.28 8.02 1ngwH1 THR 109 HA 0.04 0.14 0.88 -0.75 4.39 4.69 1ngwH1 THR 109 HB 0.00 0.01 0.13 -0.04 4.32 4.43 1ngwH1 THR 109 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.90 1ngwH1 VAL 110 H 0.16 0.63 0.39 -0.55 8.24 8.86 1ngwH1 VAL 110 HA 0.05 0.33 0.97 -0.75 4.13 4.73 1ngwH1 VAL 110 HB 0.31 0.02 0.23 -0.04 2.12 2.64 1ngwH1 VAL 110 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.68 1ngwH1 VAL 110 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1ngwH1 THR 111 H 0.03 0.50 0.28 -0.55 8.28 8.54 1ngwH1 THR 111 HA 0.06 0.09 0.88 -0.75 4.39 4.66 1ngwH1 THR 111 HB -0.03 0.04 0.13 -0.04 4.32 4.42 1ngwH1 THR 111 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 1ngwH1 VAL 112 H 0.09 0.16 0.10 -0.55 8.24 8.04 1ngwH1 VAL 112 HA 0.08 0.45 1.03 -0.75 4.13 4.93 1ngwH1 VAL 112 HB 0.08 -0.05 -0.07 -0.04 2.12 2.04 1ngwH1 VAL 112 HG13 0.05 0.00 -0.49 -0.04 0.97 0.50 1ngwH1 VAL 112 HG23 0.06 -0.00 -0.31 -0.04 0.95 0.66 1ngwH1 SER 113 H 0.12 0.48 0.16 -0.55 8.46 8.67 1ngwH1 SER 113 HA 0.11 0.08 0.83 -0.75 4.49 4.76 1ngwH1 SER 113 HB2 0.36 0.02 -0.27 -0.04 3.95 4.02 1ngwH1 SER 113 HB3 0.39 0.12 -0.13 -0.04 3.93 4.26 1ngwH1 SER 114 H 0.04 0.10 0.20 -0.55 8.46 8.25 1ngwH1 SER 114 HA 0.03 0.11 0.64 -0.75 4.49 4.52 1ngwH1 SER 114 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1ngwH1 SER 114 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1ngwH1 ALA 115 H -0.02 -0.13 -0.08 -0.55 8.40 7.62 1ngwH1 ALA 115 HA -0.10 0.05 0.39 -0.75 4.34 3.93 1ngwH1 ALA 115 HB3 -0.42 0.01 -0.00 -0.04 1.41 0.95 1ngwH1 SER 116 H -0.08 0.14 0.11 -0.55 8.46 8.09 1ngwH1 SER 116 HA 0.10 0.20 0.85 -0.75 4.49 4.88 1ngwH1 SER 116 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 1ngwH1 SER 116 HB3 0.02 0.01 -0.05 -0.04 3.93 3.86 1ngwH1 THR 117 H 0.12 0.08 0.10 -0.55 8.28 8.03 1ngwH1 THR 117 HA 0.37 0.17 0.17 -0.75 4.39 4.35 1ngwH1 THR 117 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 1ngwH1 THR 117 HG23 0.03 0.00 0.02 -0.04 1.22 1.24 1ngwH1 LYS 118 H 0.31 0.58 0.28 -0.55 8.42 9.04 1ngwH1 LYS 118 HA 0.11 0.08 0.70 -0.75 4.32 4.45 1ngwH1 LYS 118 HB2 0.11 0.05 -0.11 -0.04 1.87 1.88 1ngwH1 LYS 118 HB3 0.20 -0.12 -0.00 -0.04 1.79 1.83 1ngwH1 LYS 118 HG2 0.13 0.31 -0.16 -0.04 1.46 1.70 1ngwH1 LYS 118 HG3 0.09 -0.08 0.09 -0.04 1.46 1.52 1ngwH1 LYS 118 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 1ngwH1 LYS 118 HD3 0.08 -0.03 -0.11 -0.04 1.68 1.59 1ngwH1 LYS 118 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 1ngwH1 LYS 118 HE3 0.05 -0.11 -0.01 -0.04 2.99 2.89 1ngwH1 GLY 119 H 0.11 0.11 0.10 -0.55 8.43 8.20 1ngwH1 GLY 119 HA2 0.38 0.05 0.52 -0.51 4.01 4.44 1ngwH1 GLY 119 HA3 0.12 0.02 0.28 -0.51 4.01 3.91 1ngwH1 PRO 120 HA 0.13 0.29 0.21 -0.51 4.44 4.56 1ngwH1 PRO 120 HB2 -0.02 0.05 -0.22 -0.04 2.28 2.05 1ngwH1 PRO 120 HB3 -0.00 -0.04 -0.19 -0.04 2.02 1.75 1ngwH1 PRO 120 HG2 -0.07 0.00 -0.14 -0.04 2.03 1.78 1ngwH1 PRO 120 HG3 -0.24 -0.02 -0.16 -0.04 2.03 1.57 1ngwH1 PRO 120 HD2 0.15 0.03 0.09 -0.04 3.68 3.91 1ngwH1 PRO 120 HD3 0.24 0.13 0.12 -0.04 3.65 4.10 1ngwH1 SER 121 H -0.02 0.59 0.27 -0.55 8.46 8.75 1ngwH1 SER 121 HA -0.15 0.11 0.67 -0.75 4.49 4.36 1ngwH1 SER 121 HB2 -0.12 0.10 0.15 -0.04 3.95 4.04 1ngwH1 SER 121 HB3 -0.74 -0.06 -0.02 -0.04 3.93 3.06 1ngwH1 VAL 122 H -0.43 0.21 0.10 -0.55 8.24 7.57 1ngwH1 VAL 122 HA -0.32 0.34 1.14 -0.75 4.13 4.54 1ngwH1 VAL 122 HB -0.16 -0.04 0.03 -0.04 2.12 1.92 1ngwH1 VAL 122 HG13 -0.11 -0.00 -0.26 -0.04 0.97 0.56 1ngwH1 VAL 122 HG23 -0.14 0.01 -0.38 -0.04 0.95 0.39 1ngwH1 PHE 123 H -0.15 0.58 0.29 -0.55 8.34 8.50 1ngwH1 PHE 123 HA 0.03 0.23 0.96 -0.75 4.62 5.08 1ngwH1 PHE 123 HB2 0.04 -0.07 0.05 -0.04 3.15 3.13 1ngwH1 PHE 123 HB3 0.03 0.07 0.05 -0.04 3.06 3.17 1ngwH1 PHE 123 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 1ngwH1 PHE 123 HE2 0.03 0.01 -0.07 -0.04 7.38 7.30 1ngwH1 PHE 123 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 1ngwH1 PRO 124 HA 0.14 0.13 0.79 -0.51 4.44 4.99 1ngwH1 PRO 124 HB2 0.12 0.02 -0.04 -0.04 2.28 2.33 1ngwH1 PRO 124 HB3 0.11 0.06 -0.00 -0.04 2.02 2.15 1ngwH1 PRO 124 HG2 0.11 -0.02 0.18 -0.04 2.03 2.26 1ngwH1 PRO 124 HG3 0.10 0.09 0.13 -0.04 2.03 2.31 1ngwH1 PRO 124 HD2 0.23 0.07 0.29 -0.04 3.68 4.22 1ngwH1 PRO 124 HD3 0.14 0.20 0.18 -0.04 3.65 4.12 1ngwH1 LEU 125 H 0.16 0.85 0.18 -0.55 8.37 9.02 1ngwH1 LEU 125 HA 0.09 0.08 0.63 -0.75 4.35 4.40 1ngwH1 LEU 125 HB2 0.12 -0.15 0.06 -0.04 1.64 1.63 1ngwH1 LEU 125 HB3 0.08 0.04 -0.05 -0.04 1.64 1.67 1ngwH1 LEU 125 HG 0.16 -0.05 -0.52 -0.04 1.64 1.19 1ngwH1 LEU 125 HD13 0.13 -0.00 -0.24 -0.04 0.93 0.78 1ngwH1 LEU 125 HD23 0.11 0.01 -0.25 -0.04 0.89 0.72 1ngwH1 ALA 126 H 0.07 0.20 0.01 -0.55 8.40 8.13 1ngwH1 ALA 126 HA 0.07 0.12 0.37 -0.75 4.34 4.14 1ngwH1 ALA 126 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1ngwH1 PRO 127 HA -0.00 0.27 0.56 -0.51 4.44 4.76 1ngwH1 PRO 127 HB2 0.02 -0.07 0.08 -0.04 2.28 2.27 1ngwH1 PRO 127 HB3 -0.02 0.05 -0.02 -0.04 2.02 1.98 1ngwH1 PRO 127 HG2 0.03 0.07 -0.05 -0.04 2.03 2.04 1ngwH1 PRO 127 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1ngwH1 PRO 127 HD2 0.05 0.05 -0.04 -0.04 3.68 3.70 1ngwH1 PRO 127 HD3 0.06 0.13 0.08 -0.04 3.65 3.88 1ngwH1 SER 128 H 0.00 0.26 0.17 -0.55 8.46 8.35 1ngwH1 SER 128 HA 0.01 0.16 0.71 -0.75 4.49 4.62 1ngwH1 SER 128 HB2 0.01 0.07 -0.00 -0.04 3.95 3.99 1ngwH1 SER 128 HB3 0.01 -0.22 0.12 -0.04 3.93 3.79 1ngwH1 SER 129 H 0.01 0.39 0.14 -0.55 8.46 8.46 1ngwH1 SER 129 HA 0.01 0.10 0.27 -0.75 4.49 4.11 1ngwH1 SER 129 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 1ngwH1 SER 129 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 1ngwH1 LYS 130 H 0.01 -0.22 -1.01 -0.55 8.42 6.65 1ngwH1 LYS 130 HA 0.00 0.21 0.84 -0.75 4.32 4.62 1ngwH1 LYS 130 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.77 1ngwH1 LYS 130 HB3 0.00 0.02 0.01 -0.04 1.79 1.79 1ngwH1 LYS 130 HG2 0.01 0.08 -0.14 -0.04 1.46 1.37 1ngwH1 LYS 130 HG3 0.01 -0.09 -0.36 -0.04 1.46 0.98 1ngwH1 LYS 130 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 1ngwH1 LYS 130 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1ngwH1 LYS 130 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1ngwH1 LYS 130 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 1ngwH1 SER 131 H 0.00 -0.05 -0.03 -0.55 8.46 7.84 1ngwH1 SER 131 HA 0.00 0.22 0.92 -0.75 4.49 4.88 1ngwH1 SER 131 HB2 0.01 -0.04 0.14 -0.04 3.95 4.01 1ngwH1 SER 131 HB3 0.00 0.03 0.25 -0.04 3.93 4.18 1ngwH1 THR 132 H -0.00 0.18 -0.37 -0.55 8.28 7.54 1ngwH1 THR 132 HA -0.00 0.12 0.64 -0.75 4.39 4.39 1ngwH1 THR 132 HB -0.01 0.10 0.13 -0.04 4.32 4.50 1ngwH1 THR 132 HG23 -0.02 0.21 0.27 -0.04 1.22 1.64 1ngwH1 SER 133 H -0.00 0.13 -0.01 -0.55 8.46 8.03 1ngwH1 SER 133 HA -0.01 0.24 0.93 -0.75 4.49 4.90 1ngwH1 SER 133 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 1ngwH1 SER 133 HB3 -0.00 -0.21 0.17 -0.04 3.93 3.84 1ngwH1 GLY 134 H -0.00 0.03 0.20 -0.55 8.43 8.11 1ngwH1 GLY 134 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1ngwH1 GLY 134 HA3 -0.00 0.25 0.91 -0.51 4.01 4.65 1ngwH1 GLY 135 H -0.01 -0.00 0.11 -0.55 8.43 7.98 1ngwH1 GLY 135 HA2 -0.00 -0.01 0.40 -0.51 4.01 3.88 1ngwH1 GLY 135 HA3 -0.01 0.20 0.67 -0.51 4.01 4.36 1ngwH1 THR 136 H -0.01 0.24 -0.73 -0.55 8.28 7.22 1ngwH1 THR 136 HA -0.03 0.03 1.00 -0.75 4.39 4.65 1ngwH1 THR 136 HB -0.04 0.03 -0.12 -0.04 4.32 4.15 1ngwH1 THR 136 HG23 -0.02 0.04 -0.22 -0.04 1.22 0.97 1ngwH1 ALA 137 H -0.06 0.84 0.27 -0.55 8.40 8.90 1ngwH1 ALA 137 HA -0.04 0.27 0.98 -0.75 4.34 4.80 1ngwH1 ALA 137 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.27 1ngwH1 ALA 138 H -0.05 0.18 0.20 -0.55 8.40 8.19 1ngwH1 ALA 138 HA -0.12 0.27 0.92 -0.75 4.34 4.65 1ngwH1 ALA 138 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 1ngwH1 LEU 139 H -0.18 0.49 0.35 -0.55 8.37 8.49 1ngwH1 LEU 139 HA -0.02 0.20 0.57 -0.75 4.35 4.35 1ngwH1 LEU 139 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1ngwH1 LEU 139 HB3 -0.14 -0.03 -0.28 -0.04 1.64 1.15 1ngwH1 LEU 139 HG -0.49 0.08 -0.04 -0.04 1.64 1.15 1ngwH1 LEU 139 HD13 -0.18 -0.00 -0.31 -0.04 0.93 0.39 1ngwH1 LEU 139 HD23 -0.69 -0.00 -0.14 -0.04 0.89 0.01 1ngwH1 GLY 140 H 0.12 0.60 0.30 -0.55 8.43 8.90 1ngwH1 GLY 140 HA2 0.39 0.10 0.50 -0.51 4.01 4.49 1ngwH1 GLY 140 HA3 0.23 0.04 0.51 -0.51 4.01 4.28 1ngwH1 CYS 141 H 0.41 0.64 0.35 -0.55 8.50 9.35 1ngwH1 CYS 141 HA 0.15 0.14 0.96 -0.75 4.58 5.07 1ngwH1 CYS 141 HB2 -0.01 -0.00 0.03 -0.04 2.97 2.95 1ngwH1 CYS 141 HB3 -0.04 0.06 -0.21 -0.04 2.97 2.74 1ngwH1 LEU 142 H 0.12 1.07 0.38 -0.55 8.37 9.39 1ngwH1 LEU 142 HA 0.12 0.10 0.89 -0.75 4.35 4.71 1ngwH1 LEU 142 HB2 0.15 -0.02 -0.02 -0.04 1.64 1.71 1ngwH1 LEU 142 HB3 0.23 -0.03 0.17 -0.04 1.64 1.98 1ngwH1 LEU 142 HG 0.17 -0.01 -0.23 -0.04 1.64 1.53 1ngwH1 LEU 142 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 1ngwH1 LEU 142 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 1ngwH1 VAL 143 H 0.10 1.11 0.40 -0.55 8.24 9.30 1ngwH1 VAL 143 HA -0.04 0.25 0.90 -0.75 4.13 4.48 1ngwH1 VAL 143 HB 0.08 -0.02 0.04 -0.04 2.12 2.18 1ngwH1 VAL 143 HG13 -0.08 -0.00 -0.23 -0.04 0.97 0.62 1ngwH1 VAL 143 HG23 -0.05 -0.01 -0.29 -0.04 0.95 0.55 1ngwH1 LYS 144 H -0.03 0.56 0.14 -0.55 8.42 8.53 1ngwH1 LYS 144 HA 0.13 0.13 1.22 -0.75 4.32 5.04 1ngwH1 LYS 144 HB2 0.16 -0.04 -0.18 -0.04 1.87 1.78 1ngwH1 LYS 144 HB3 0.18 0.02 -0.02 -0.04 1.79 1.94 1ngwH1 LYS 144 HG2 0.13 0.06 -0.28 -0.04 1.46 1.33 1ngwH1 LYS 144 HG3 0.10 -0.06 0.00 -0.04 1.46 1.45 1ngwH1 LYS 144 HD2 0.16 -0.01 -0.07 -0.04 1.69 1.72 1ngwH1 LYS 144 HD3 0.34 0.01 -0.09 -0.04 1.68 1.90 1ngwH1 LYS 144 HE2 0.08 0.00 -0.05 -0.04 2.99 2.98 1ngwH1 LYS 144 HE3 0.11 0.02 -0.08 -0.04 2.99 3.00 1ngwH1 ASP 145 H 0.04 0.15 0.13 -0.55 8.40 8.17 1ngwH1 ASP 145 HA 0.01 -0.04 0.27 -0.75 4.63 4.12 1ngwH1 ASP 145 HB2 0.09 0.19 0.07 -0.04 2.71 3.01 1ngwH1 ASP 145 HB3 0.07 0.02 0.10 -0.04 2.70 2.85 1ngwH1 TYR 146 H -0.18 0.46 0.17 -0.55 8.29 8.20 1ngwH1 TYR 146 HA 0.14 0.37 0.67 -0.75 4.56 4.98 1ngwH1 TYR 146 HB2 -0.15 0.10 0.01 -0.04 3.06 2.97 1ngwH1 TYR 146 HB3 -0.04 -0.07 -0.33 -0.04 2.98 2.50 1ngwH1 TYR 146 HD2 -0.11 0.04 -0.46 -0.04 7.15 6.59 1ngwH1 TYR 146 HE2 -0.11 -0.03 -0.30 -0.04 6.85 6.37 1ngwH1 PHE 147 H 0.55 0.59 0.22 -0.55 8.34 9.15 1ngwH1 PHE 147 HA 0.36 -0.06 0.44 -0.75 4.62 4.61 1ngwH1 PHE 147 HB2 0.04 0.05 -0.11 -0.04 3.15 3.09 1ngwH1 PHE 147 HB3 0.11 0.04 -0.10 -0.04 3.06 3.07 1ngwH1 PHE 147 HD2 0.00 0.07 -0.28 -0.04 7.28 7.02 1ngwH1 PHE 147 HE2 0.05 0.02 -0.20 -0.04 7.38 7.20 1ngwH1 PHE 147 HZ 0.07 -0.06 -0.15 -0.04 7.32 7.15 1ngwH1 PRO 148 HA -0.69 0.04 0.27 -0.51 4.44 3.55 1ngwH1 PRO 148 HB2 -0.36 -0.02 0.09 -0.04 2.28 1.95 1ngwH1 PRO 148 HB3 -1.33 -0.00 -0.02 -0.04 2.02 0.63 1ngwH1 PRO 148 HG2 -0.07 0.30 -0.14 -0.04 2.03 2.08 1ngwH1 PRO 148 HG3 -0.10 -0.02 -0.01 -0.04 2.03 1.86 1ngwH1 PRO 148 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 1ngwH1 PRO 148 HD3 0.08 0.08 0.01 -0.04 3.65 3.78 1ngwH1 GLU 149 H -0.24 0.06 0.06 -0.55 8.60 7.93 1ngwH1 GLU 149 HA -0.05 0.02 0.40 -0.75 4.29 3.91 1ngwH1 GLU 149 HB2 -0.21 -0.00 -0.00 -0.04 2.09 1.84 1ngwH1 GLU 149 HB3 -0.17 0.00 0.04 -0.04 1.99 1.82 1ngwH1 GLU 149 HG2 -1.50 -0.04 -0.00 -0.04 2.34 0.76 1ngwH1 GLU 149 HG3 -0.55 0.02 -0.00 -0.04 2.34 1.77 1ngwH1 PRO 150 HA -0.07 -0.00 0.39 -0.51 4.44 4.25 1ngwH1 PRO 150 HB2 -0.05 0.09 -0.02 -0.04 2.28 2.26 1ngwH1 PRO 150 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.95 1ngwH1 PRO 150 HG2 -0.01 0.01 -0.09 -0.04 2.03 1.90 1ngwH1 PRO 150 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1ngwH1 PRO 150 HD2 0.03 0.05 0.35 -0.04 3.68 4.07 1ngwH1 PRO 150 HD3 -0.01 0.11 0.08 -0.04 3.65 3.79 1ngwH1 VAL 151 H -0.14 0.24 0.16 -0.55 8.24 7.95 1ngwH1 VAL 151 HA -0.19 0.32 1.00 -0.75 4.13 4.51 1ngwH1 VAL 151 HB -1.08 -0.00 -0.16 -0.04 2.12 0.83 1ngwH1 VAL 151 HG13 -0.33 -0.02 -0.12 -0.04 0.97 0.46 1ngwH1 VAL 151 HG23 -0.39 0.01 -0.18 -0.04 0.95 0.34 1ngwH1 THR 152 H -0.09 0.49 0.34 -0.55 8.28 8.47 1ngwH1 THR 152 HA -0.05 0.17 0.93 -0.75 4.39 4.69 1ngwH1 THR 152 HB -0.03 0.02 0.02 -0.04 4.32 4.29 1ngwH1 THR 152 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1ngwH1 VAL 153 H -0.04 0.22 0.13 -0.55 8.24 8.01 1ngwH1 VAL 153 HA -0.13 0.39 1.17 -0.75 4.13 4.81 1ngwH1 VAL 153 HB -0.14 -0.00 -0.17 -0.04 2.12 1.77 1ngwH1 VAL 153 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1ngwH1 VAL 153 HG23 -0.27 -0.01 -0.29 -0.04 0.95 0.33 1ngwH1 SER 154 H -0.15 0.44 0.29 -0.55 8.46 8.49 1ngwH1 SER 154 HA 0.07 0.24 0.95 -0.75 4.49 4.99 1ngwH1 SER 154 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 1ngwH1 SER 154 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1ngwH1 TRP 155 H 0.30 0.34 0.19 -0.55 7.97 8.25 1ngwH1 TRP 155 HA 0.02 0.23 1.25 -0.75 4.62 5.37 1ngwH1 TRP 155 HB2 0.02 0.14 0.05 -0.04 3.23 3.41 1ngwH1 TRP 155 HB3 0.07 -0.00 -0.02 -0.04 3.23 3.23 1ngwH1 TRP 155 HD1 -0.01 0.01 -0.15 -0.04 7.22 7.04 1ngwH1 TRP 155 HE1 -0.00 0.01 -0.27 -0.04 10.20 9.90 1ngwH1 TRP 155 HE3 0.10 -0.04 -0.31 -0.04 7.59 7.30 1ngwH1 TRP 155 HZ2 0.02 0.33 -0.04 -0.04 7.44 7.70 1ngwH1 TRP 155 HZ3 0.07 0.02 -0.36 -0.04 7.13 6.82 1ngwH1 TRP 155 HH2 0.02 -0.09 -0.31 -0.04 7.19 6.77 1ngwH1 ASN 156 H 0.21 0.86 0.38 -0.55 8.53 9.43 1ngwH1 ASN 156 HA 0.08 0.05 0.39 -0.75 4.76 4.53 1ngwH1 ASN 156 HB2 0.15 -0.02 -0.04 -0.04 2.88 2.93 1ngwH1 ASN 156 HB3 0.07 0.05 0.20 -0.04 2.79 3.07 1ngwH1 ASN 156 HD21 -0.00 0.25 0.18 -0.04 7.03 7.42 1ngwH1 ASN 156 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1ngwH1 SER 157 H 0.02 0.11 -0.22 -0.55 8.46 7.82 1ngwH1 SER 157 HA 0.00 0.02 0.16 -0.75 4.49 3.92 1ngwH1 SER 157 HB2 0.02 0.10 -0.15 -0.04 3.95 3.88 1ngwH1 SER 157 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 1ngwH1 GLY 158 H 0.07 0.26 -0.54 -0.55 8.43 7.68 1ngwH1 GLY 158 HA2 0.06 -0.04 0.29 -0.51 4.01 3.81 1ngwH1 GLY 158 HA3 0.03 0.11 0.58 -0.51 4.01 4.23 1ngwH1 ALA 159 H 0.06 0.71 -0.14 -0.55 8.40 8.48 1ngwH1 ALA 159 HA 0.03 0.04 0.47 -0.75 4.34 4.13 1ngwH1 ALA 159 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 1ngwH1 LEU 160 H 0.11 0.35 -0.13 -0.55 8.37 8.16 1ngwH1 LEU 160 HA 0.05 0.09 0.83 -0.75 4.35 4.56 1ngwH1 LEU 160 HB2 0.12 0.02 -0.07 -0.04 1.64 1.66 1ngwH1 LEU 160 HB3 0.21 -0.05 -0.07 -0.04 1.64 1.69 1ngwH1 LEU 160 HG -0.03 -0.00 -0.29 -0.04 1.64 1.27 1ngwH1 LEU 160 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1ngwH1 LEU 160 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.83 1ngwH1 THR 161 H 0.01 0.01 0.18 -0.55 8.28 7.93 1ngwH1 THR 161 HA 0.04 0.16 0.81 -0.75 4.39 4.64 1ngwH1 THR 161 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1ngwH1 THR 161 HG23 0.05 0.01 -0.31 -0.04 1.22 0.93 1ngwH1 SER 162 H -0.04 0.01 0.19 -0.55 8.46 8.07 1ngwH1 SER 162 HA -0.07 0.17 0.94 -0.75 4.49 4.78 1ngwH1 SER 162 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.04 1ngwH1 SER 162 HB3 -0.06 0.04 0.03 -0.04 3.93 3.90 1ngwH1 GLY 163 H -0.16 0.20 0.20 -0.55 8.43 8.13 1ngwH1 GLY 163 HA2 -0.27 0.01 0.34 -0.51 4.01 3.57 1ngwH1 GLY 163 HA3 -0.21 0.23 0.68 -0.51 4.01 4.20 1ngwH1 VAL 164 H -0.21 0.09 -0.38 -0.55 8.24 7.19 1ngwH1 VAL 164 HA -0.31 0.29 0.75 -0.75 4.13 4.11 1ngwH1 VAL 164 HB -0.06 0.07 0.01 -0.04 2.12 2.10 1ngwH1 VAL 164 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 1ngwH1 VAL 164 HG23 -0.20 0.00 -0.33 -0.04 0.95 0.38 1ngwH1 HIS 165 H -0.10 0.69 0.24 -0.55 8.41 8.69 1ngwH1 HIS 165 HA -0.17 0.14 0.81 -0.75 4.63 4.65 1ngwH1 HIS 165 HB2 -0.22 -0.05 0.09 -0.04 3.26 3.05 1ngwH1 HIS 165 HB3 -0.59 -0.01 -0.04 -0.04 3.20 2.52 1ngwH1 HIS 165 HD2 -0.13 0.08 0.03 -0.04 6.97 6.91 1ngwH1 HIS 165 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.56 1ngwH1 THR 166 H -0.04 0.24 0.08 -0.55 8.28 8.01 1ngwH1 THR 166 HA 0.07 0.13 1.10 -0.75 4.39 4.94 1ngwH1 THR 166 HB 0.03 -0.03 0.19 -0.04 4.32 4.47 1ngwH1 THR 166 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 1ngwH1 PHE 167 H 0.18 0.37 0.25 -0.55 8.34 8.59 1ngwH1 PHE 167 HA 0.04 0.07 0.54 -0.75 4.62 4.51 1ngwH1 PHE 167 HB2 0.06 -0.07 0.18 -0.04 3.15 3.29 1ngwH1 PHE 167 HB3 0.04 0.11 0.09 -0.04 3.06 3.26 1ngwH1 PHE 167 HD2 0.04 0.04 -0.01 -0.04 7.28 7.30 1ngwH1 PHE 167 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 1ngwH1 PHE 167 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1ngwH1 PRO 168 HA 0.07 0.02 0.52 -0.51 4.44 4.53 1ngwH1 PRO 168 HB2 0.09 0.03 0.06 -0.04 2.28 2.41 1ngwH1 PRO 168 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1ngwH1 PRO 168 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 1ngwH1 PRO 168 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1ngwH1 PRO 168 HD2 0.25 0.06 0.22 -0.04 3.68 4.17 1ngwH1 PRO 168 HD3 0.12 0.14 0.26 -0.04 3.65 4.13 1ngwH1 ALA 169 H 0.05 0.03 0.19 -0.55 8.40 8.12 1ngwH1 ALA 169 HA 0.12 0.20 0.59 -0.75 4.34 4.49 1ngwH1 ALA 169 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1ngwH1 VAL 170 H 0.10 0.78 0.43 -0.55 8.24 9.01 1ngwH1 VAL 170 HA 0.09 0.19 1.01 -0.75 4.13 4.67 1ngwH1 VAL 170 HB 0.04 -0.07 0.08 -0.04 2.12 2.14 1ngwH1 VAL 170 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1ngwH1 VAL 170 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 1ngwH1 LEU 171 H 0.09 0.19 0.10 -0.55 8.37 8.21 1ngwH1 LEU 171 HA -0.13 0.12 0.72 -0.75 4.35 4.31 1ngwH1 LEU 171 HB2 0.05 -0.03 0.00 -0.04 1.64 1.62 1ngwH1 LEU 171 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 1ngwH1 LEU 171 HG -0.14 0.11 -0.17 -0.04 1.64 1.40 1ngwH1 LEU 171 HD13 -0.68 0.04 -0.39 -0.04 0.93 -0.14 1ngwH1 LEU 171 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.66 1ngwH1 GLN 172 H -0.10 0.68 0.29 -0.55 8.47 8.80 1ngwH1 GLN 172 HA -0.03 0.11 0.48 -0.75 4.36 4.17 1ngwH1 GLN 172 HB2 -0.05 -0.15 0.08 -0.04 2.15 1.99 1ngwH1 GLN 172 HB3 -0.02 -0.07 0.17 -0.04 2.02 2.05 1ngwH1 GLN 172 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.32 1ngwH1 GLN 172 HG3 -0.05 0.29 0.15 -0.04 2.39 2.74 1ngwH1 GLN 172 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1ngwH1 GLN 172 HE22 -0.06 0.13 -0.39 -0.04 7.69 7.33 1ngwH1 SER 173 H -0.03 0.14 0.17 -0.55 8.46 8.19 1ngwH1 SER 173 HA -0.04 0.16 0.45 -0.75 4.49 4.32 1ngwH1 SER 173 HB2 -0.02 0.05 0.06 -0.04 3.95 3.99 1ngwH1 SER 173 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 1ngwH1 SER 174 H -0.04 0.02 -0.12 -0.55 8.46 7.77 1ngwH1 SER 174 HA -0.04 0.10 0.31 -0.75 4.49 4.11 1ngwH1 SER 174 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 1ngwH1 SER 174 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.93 1ngwH1 GLY 175 H -0.09 0.27 -0.90 -0.55 8.43 7.17 1ngwH1 GLY 175 HA2 -0.13 0.06 0.18 -0.51 4.01 3.61 1ngwH1 GLY 175 HA3 -0.14 0.12 0.56 -0.51 4.01 4.04 1ngwH1 LEU 176 H -0.11 -0.10 -0.35 -0.55 8.37 7.27 1ngwH1 LEU 176 HA -0.04 0.26 0.73 -0.75 4.35 4.54 1ngwH1 LEU 176 HB2 -0.05 -0.15 -0.05 -0.04 1.64 1.34 1ngwH1 LEU 176 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.52 1ngwH1 LEU 176 HG -0.06 0.02 -0.35 -0.04 1.64 1.21 1ngwH1 LEU 176 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1ngwH1 LEU 176 HD23 0.04 0.04 -0.33 -0.04 0.89 0.59 1ngwH1 TYR 177 H -0.16 0.74 0.32 -0.55 8.29 8.64 1ngwH1 TYR 177 HA -0.18 0.21 0.90 -0.75 4.56 4.74 1ngwH1 TYR 177 HB2 -1.17 0.04 -0.01 -0.04 3.06 1.88 1ngwH1 TYR 177 HB3 -0.40 0.01 -0.05 -0.04 2.98 2.49 1ngwH1 TYR 177 HD2 -0.10 0.04 -0.23 -0.04 7.15 6.81 1ngwH1 TYR 177 HE2 -0.13 -0.03 -0.04 -0.04 6.85 6.61 1ngwH1 SER 178 H 0.00 0.77 0.49 -0.55 8.46 9.18 1ngwH1 SER 178 HA 0.03 0.20 1.06 -0.75 4.49 5.03 1ngwH1 SER 178 HB2 0.02 -0.10 0.04 -0.04 3.95 3.86 1ngwH1 SER 178 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1ngwH1 LEU 179 H 0.15 0.60 0.35 -0.55 8.37 8.92 1ngwH1 LEU 179 HA 0.13 0.08 0.57 -0.75 4.35 4.37 1ngwH1 LEU 179 HB2 0.18 0.07 -0.05 -0.04 1.64 1.81 1ngwH1 LEU 179 HB3 0.28 -0.03 -0.25 -0.04 1.64 1.61 1ngwH1 LEU 179 HG 0.16 0.18 0.01 -0.04 1.64 1.94 1ngwH1 LEU 179 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.89 1ngwH1 LEU 179 HD23 0.08 -0.04 -0.38 -0.04 0.89 0.51 1ngwH1 SER 180 H 0.20 0.30 0.22 -0.55 8.46 8.64 1ngwH1 SER 180 HA 0.15 0.21 1.02 -0.75 4.49 5.13 1ngwH1 SER 180 HB2 0.20 0.03 0.03 -0.04 3.95 4.16 1ngwH1 SER 180 HB3 0.12 -0.03 -0.02 -0.04 3.93 3.96 1ngwH1 SER 181 H 0.25 0.62 0.32 -0.55 8.46 9.11 1ngwH1 SER 181 HA 0.26 0.22 1.08 -0.75 4.49 5.29 1ngwH1 SER 181 HB2 0.17 0.01 -0.12 -0.04 3.95 3.97 1ngwH1 SER 181 HB3 0.33 -0.09 0.10 -0.04 3.93 4.23 1ngwH1 VAL 182 H 0.19 0.55 0.34 -0.55 8.24 8.77 1ngwH1 VAL 182 HA 0.10 0.23 1.23 -0.75 4.13 4.93 1ngwH1 VAL 182 HB 0.04 0.01 0.09 -0.04 2.12 2.22 1ngwH1 VAL 182 HG13 0.27 -0.02 -0.16 -0.04 0.97 1.03 1ngwH1 VAL 182 HG23 0.13 0.03 -0.11 -0.04 0.95 0.95 1ngwH1 VAL 183 H -0.25 0.49 0.36 -0.55 8.24 8.29 1ngwH1 VAL 183 HA -0.36 0.42 0.69 -0.75 4.13 4.13 1ngwH1 VAL 183 HB -0.95 0.01 -0.25 -0.04 2.12 0.88 1ngwH1 VAL 183 HG13 -1.05 -0.01 -0.15 -0.04 0.97 -0.29 1ngwH1 VAL 183 HG23 -0.44 -0.01 -0.37 -0.04 0.95 0.09 1ngwH1 THR 184 H -0.25 0.35 0.24 -0.55 8.28 8.06 1ngwH1 THR 184 HA -0.17 0.30 0.91 -0.75 4.39 4.68 1ngwH1 THR 184 HB -0.09 -0.01 -0.05 -0.04 4.32 4.13 1ngwH1 THR 184 HG23 -0.06 -0.00 -0.07 -0.04 1.22 1.04 1ngwH1 VAL 185 H -0.15 0.72 0.36 -0.55 8.24 8.62 1ngwH1 VAL 185 HA -0.09 0.16 0.73 -0.75 4.13 4.17 1ngwH1 VAL 185 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1ngwH1 VAL 185 HG13 -0.39 0.02 -0.40 -0.04 0.97 0.16 1ngwH1 VAL 185 HG23 -0.24 0.04 -0.25 -0.04 0.95 0.46 1ngwH1 PRO 186 HA -0.01 0.12 0.57 -0.51 4.44 4.61 1ngwH1 PRO 186 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 1ngwH1 PRO 186 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1ngwH1 PRO 186 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1ngwH1 PRO 186 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1ngwH1 PRO 186 HD2 0.03 0.10 0.18 -0.04 3.68 3.96 1ngwH1 PRO 186 HD3 -0.02 0.19 0.21 -0.04 3.65 3.98 1ngwH1 SER 187 H -0.01 0.47 0.34 -0.55 8.46 8.72 1ngwH1 SER 187 HA -0.00 0.10 0.37 -0.75 4.49 4.20 1ngwH1 SER 187 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1ngwH1 SER 187 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1ngwH1 SER 188 H 0.01 0.11 -0.10 -0.55 8.46 7.94 1ngwH1 SER 188 HA 0.02 0.07 0.27 -0.75 4.49 4.09 1ngwH1 SER 188 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 1ngwH1 SER 188 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 1ngwH1 SER 189 H 0.05 0.42 -0.63 -0.55 8.46 7.75 1ngwH1 SER 189 HA 0.03 0.13 0.74 -0.75 4.49 4.64 1ngwH1 SER 189 HB2 0.06 -0.08 0.12 -0.04 3.95 4.01 1ngwH1 SER 189 HB3 0.05 -0.04 0.02 -0.04 3.93 3.93 1ngwH1 LEU 190 H 0.07 0.61 0.00 -0.55 8.37 8.50 1ngwH1 LEU 190 HA 0.21 0.10 0.38 -0.75 4.35 4.28 1ngwH1 LEU 190 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 1ngwH1 LEU 190 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1ngwH1 LEU 190 HG 0.02 -0.05 0.01 -0.04 1.64 1.57 1ngwH1 LEU 190 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 1ngwH1 LEU 190 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1ngwH1 GLY 191 H 0.04 0.12 -0.49 -0.55 8.43 7.55 1ngwH1 GLY 191 HA2 0.03 0.16 0.62 -0.51 4.01 4.31 1ngwH1 GLY 191 HA3 0.02 -0.03 0.26 -0.51 4.01 3.75 1ngwH1 THR 192 H 0.01 0.41 -0.17 -0.55 8.28 7.99 1ngwH1 THR 192 HA -0.01 0.20 1.00 -0.75 4.39 4.84 1ngwH1 THR 192 HB -0.02 -0.04 -0.01 -0.04 4.32 4.22 1ngwH1 THR 192 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1ngwH1 GLN 193 H -0.04 0.47 0.25 -0.55 8.47 8.61 1ngwH1 GLN 193 HA -0.14 0.06 0.67 -0.75 4.36 4.19 1ngwH1 GLN 193 HB2 -0.12 -0.05 0.07 -0.04 2.15 2.00 1ngwH1 GLN 193 HB3 -0.18 0.04 0.08 -0.04 2.02 1.92 1ngwH1 GLN 193 HG2 -0.36 -0.05 -0.11 -0.04 2.40 1.85 1ngwH1 GLN 193 HG3 -1.05 0.04 -0.47 -0.04 2.39 0.86 1ngwH1 GLN 193 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 1ngwH1 GLN 193 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 1ngwH1 THR 194 H -0.19 0.12 0.16 -0.55 8.28 7.81 1ngwH1 THR 194 HA -0.11 0.24 0.85 -0.75 4.39 4.61 1ngwH1 THR 194 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 1ngwH1 THR 194 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1ngwH1 TYR 195 H 0.12 0.34 0.17 -0.55 8.29 8.36 1ngwH1 TYR 195 HA 0.17 0.10 0.88 -0.75 4.56 4.96 1ngwH1 TYR 195 HB2 0.15 0.09 0.14 -0.04 3.06 3.40 1ngwH1 TYR 195 HB3 0.25 -0.02 -0.08 -0.04 2.98 3.09 1ngwH1 TYR 195 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 1ngwH1 TYR 195 HE2 -0.03 -0.00 -0.17 -0.04 6.85 6.61 1ngwH1 ILE 196 H 0.33 0.17 0.19 -0.55 8.25 8.39 1ngwH1 ILE 196 HA 0.11 0.41 1.03 -0.75 4.18 4.98 1ngwH1 ILE 196 HB 0.07 -0.11 0.07 -0.04 1.89 1.87 1ngwH1 ILE 196 HG12 0.05 0.04 -0.25 -0.04 1.49 1.28 1ngwH1 ILE 196 HG13 0.07 -0.05 -0.52 -0.04 1.21 0.67 1ngwH1 ILE 196 HG23 -0.04 -0.01 -0.33 -0.04 0.93 0.51 1ngwH1 ILE 196 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 1ngwH1 CYS 197 H -0.23 0.60 0.27 -0.55 8.50 8.59 1ngwH1 CYS 197 HA -0.98 0.15 1.03 -0.75 4.58 4.02 1ngwH1 CYS 197 HB2 -1.60 0.06 -0.09 -0.04 2.97 1.29 1ngwH1 CYS 197 HB3 -2.26 -0.01 -0.11 -0.04 2.97 0.55 1ngwH1 ASN 198 H -0.40 0.85 0.38 -0.55 8.53 8.81 1ngwH1 ASN 198 HA -0.16 0.26 0.99 -0.75 4.76 5.10 1ngwH1 ASN 198 HB2 -0.12 -0.09 0.14 -0.04 2.88 2.76 1ngwH1 ASN 198 HB3 -0.09 0.06 0.01 -0.04 2.79 2.72 1ngwH1 ASN 198 HD21 -0.04 -0.13 -0.12 -0.04 7.03 6.70 1ngwH1 ASN 198 HD22 -0.07 0.12 -0.14 -0.04 7.74 7.61 1ngwH1 VAL 199 H -0.14 0.78 0.37 -0.55 8.24 8.70 1ngwH1 VAL 199 HA -0.15 0.25 1.06 -0.75 4.13 4.54 1ngwH1 VAL 199 HB -0.13 -0.05 0.01 -0.04 2.12 1.92 1ngwH1 VAL 199 HG13 -0.16 0.01 -0.22 -0.04 0.97 0.55 1ngwH1 VAL 199 HG23 -0.20 0.02 -0.31 -0.04 0.95 0.42 1ngwH1 ASN 200 H -0.10 0.68 0.35 -0.55 8.53 8.90 1ngwH1 ASN 200 HA -0.04 0.30 1.10 -0.75 4.76 5.36 1ngwH1 ASN 200 HB2 -0.05 0.04 0.08 -0.04 2.88 2.91 1ngwH1 ASN 200 HB3 -0.03 -0.09 0.05 -0.04 2.79 2.68 1ngwH1 ASN 200 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.87 1ngwH1 ASN 200 HD22 -0.05 -0.04 -0.34 -0.04 7.74 7.26 1ngwH1 HIS 201 H 0.03 0.70 0.18 -0.55 8.41 8.77 1ngwH1 HIS 201 HA -0.12 0.27 1.01 -0.75 4.63 5.03 1ngwH1 HIS 201 HB2 -0.16 0.01 -0.12 -0.04 3.26 2.94 1ngwH1 HIS 201 HB3 -0.07 -0.07 0.16 -0.04 3.20 3.18 1ngwH1 HIS 201 HD2 -0.09 0.22 -0.02 -0.04 6.97 7.04 1ngwH1 HIS 201 HE1 0.19 0.09 -0.11 -0.04 7.75 7.87 1ngwH1 LYS 202 H 0.03 0.20 0.05 -0.55 8.42 8.14 1ngwH1 LYS 202 HA -0.04 -0.01 0.41 -0.75 4.32 3.91 1ngwH1 LYS 202 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1ngwH1 LYS 202 HB3 -0.00 0.08 0.19 -0.04 1.79 2.02 1ngwH1 LYS 202 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.34 1ngwH1 LYS 202 HG3 -0.02 0.19 -0.20 -0.04 1.46 1.39 1ngwH1 LYS 202 HD2 -0.03 -0.07 0.16 -0.04 1.69 1.71 1ngwH1 LYS 202 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1ngwH1 LYS 202 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1ngwH1 LYS 202 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 1ngwH1 PRO 203 HA -0.07 0.07 0.40 -0.51 4.44 4.33 1ngwH1 PRO 203 HB2 -0.33 0.05 -0.12 -0.04 2.28 1.85 1ngwH1 PRO 203 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 1ngwH1 PRO 203 HG2 0.12 0.20 -0.24 -0.04 2.03 2.07 1ngwH1 PRO 203 HG3 0.00 0.05 -0.09 -0.04 2.03 1.95 1ngwH1 PRO 203 HD2 0.04 0.04 -0.27 -0.04 3.68 3.45 1ngwH1 PRO 203 HD3 0.03 0.00 0.15 -0.04 3.65 3.78 1ngwH1 SER 204 H -0.46 0.27 -0.52 -0.55 8.46 7.21 1ngwH1 SER 204 HA -0.10 0.18 0.87 -0.75 4.49 4.68 1ngwH1 SER 204 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.86 1ngwH1 SER 204 HB3 -0.15 -0.02 -0.21 -0.04 3.93 3.51 1ngwH1 ASN 205 H -0.11 0.72 0.08 -0.55 8.53 8.67 1ngwH1 ASN 205 HA -0.04 -0.04 0.36 -0.75 4.76 4.28 1ngwH1 ASN 205 HB2 -0.03 0.15 0.09 -0.04 2.88 3.05 1ngwH1 ASN 205 HB3 -0.02 -0.08 0.18 -0.04 2.79 2.82 1ngwH1 ASN 205 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.89 1ngwH1 ASN 205 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.57 1ngwH1 THR 206 H -0.05 0.35 -0.06 -0.55 8.28 7.97 1ngwH1 THR 206 HA -0.02 0.25 1.02 -0.75 4.39 4.89 1ngwH1 THR 206 HB 0.04 -0.10 0.04 -0.04 4.32 4.26 1ngwH1 THR 206 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1ngwH1 LYS 207 H -0.02 0.29 0.13 -0.55 8.42 8.27 1ngwH1 LYS 207 HA -0.04 0.28 0.93 -0.75 4.32 4.74 1ngwH1 LYS 207 HB2 -0.03 0.01 -0.12 -0.04 1.87 1.69 1ngwH1 LYS 207 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.79 1ngwH1 LYS 207 HG2 -0.04 -0.02 -0.29 -0.04 1.46 1.07 1ngwH1 LYS 207 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.36 1ngwH1 LYS 207 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 1ngwH1 LYS 207 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1ngwH1 LYS 207 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ngwH1 LYS 207 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1ngwH1 VAL 208 H -0.07 0.65 0.30 -0.55 8.24 8.58 1ngwH1 VAL 208 HA -0.04 0.19 1.04 -0.75 4.13 4.56 1ngwH1 VAL 208 HB -0.09 -0.03 0.02 -0.04 2.12 1.98 1ngwH1 VAL 208 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1ngwH1 VAL 208 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.68 1ngwH1 ASP 209 H -0.05 0.27 0.17 -0.55 8.40 8.24 1ngwH1 ASP 209 HA -0.10 0.27 0.98 -0.75 4.63 5.03 1ngwH1 ASP 209 HB2 -0.03 0.00 0.12 -0.04 2.71 2.76 1ngwH1 ASP 209 HB3 -0.04 -0.02 -0.06 -0.04 2.70 2.55 1ngwH1 LYS 210 H -0.11 0.53 0.23 -0.55 8.42 8.51 1ngwH1 LYS 210 HA -0.02 0.19 1.07 -0.75 4.32 4.81 1ngwH1 LYS 210 HB2 -0.07 -0.01 -0.14 -0.04 1.87 1.61 1ngwH1 LYS 210 HB3 -0.05 -0.06 -0.05 -0.04 1.79 1.59 1ngwH1 LYS 210 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 1ngwH1 LYS 210 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 1ngwH1 LYS 210 HD2 -0.01 0.04 0.14 -0.04 1.69 1.83 1ngwH1 LYS 210 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1ngwH1 LYS 210 HE2 0.05 0.12 0.13 -0.04 2.99 3.25 1ngwH1 LYS 210 HE3 0.05 -0.03 0.10 -0.04 2.99 3.06 1ngwH1 LYS 211 H 0.03 0.18 0.15 -0.55 8.42 8.22 1ngwH1 LYS 211 HA 0.09 0.21 0.83 -0.75 4.32 4.70 1ngwH1 LYS 211 HB2 0.04 -0.03 0.00 -0.04 1.87 1.84 1ngwH1 LYS 211 HB3 0.05 -0.01 0.10 -0.04 1.79 1.88 1ngwH1 LYS 211 HG2 0.08 0.00 -0.41 -0.04 1.46 1.09 1ngwH1 LYS 211 HG3 0.08 0.03 -0.07 -0.04 1.46 1.46 1ngwH1 LYS 211 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 1ngwH1 LYS 211 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1ngwH1 LYS 211 HE2 0.05 0.02 -0.12 -0.04 2.99 2.90 1ngwH1 LYS 211 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1ngwH1 ILE 212 H 0.20 0.69 0.31 -0.55 8.25 8.91 1ngwH1 ILE 212 HA 0.13 0.12 0.87 -0.75 4.18 4.54 1ngwH1 ILE 212 HB 0.26 -0.03 0.14 -0.04 1.89 2.22 1ngwH1 ILE 212 HG12 0.35 0.07 -0.09 -0.04 1.49 1.79 1ngwH1 ILE 212 HG13 0.47 -0.02 -0.16 -0.04 1.21 1.46 1ngwH1 ILE 212 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.90 1ngwH1 ILE 212 HD13 0.14 -0.02 -0.40 -0.04 0.88 0.56 1ngwH1 VAL 213 H 0.09 0.18 0.11 -0.55 8.24 8.07 1ngwH1 VAL 213 HA 0.10 0.25 0.93 -0.75 4.13 4.65 1ngwH1 VAL 213 HB 0.05 0.11 -0.08 -0.04 2.12 2.17 1ngwH1 VAL 213 HG13 0.05 0.00 -0.01 -0.04 0.97 0.97 1ngwH1 VAL 213 HG23 0.06 -0.02 -0.06 -0.04 0.95 0.89 1ngwH1 PRO 214 HA 0.05 0.05 0.52 -0.51 4.44 4.54 1ngwH1 PRO 214 HB2 0.04 -0.02 0.04 -0.04 2.28 2.29 1ngwH1 PRO 214 HB3 0.04 0.00 0.09 -0.04 2.02 2.10 1ngwH1 PRO 214 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 1ngwH1 PRO 214 HG3 0.07 0.00 0.10 -0.04 2.03 2.16 1ngwH1 PRO 214 HD2 0.05 0.06 0.20 -0.04 3.68 3.96 1ngwH1 PRO 214 HD3 0.09 0.21 0.29 -0.04 3.65 4.20 1ngwH1 LYS 215 H 0.03 0.14 0.21 -0.55 8.42 8.25 1ngwH1 LYS 215 HA 0.03 0.07 0.50 -0.75 4.32 4.16 1ngwH1 LYS 215 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1ngwH1 LYS 215 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1ngwH1 LYS 215 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1ngwH1 LYS 215 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1ngwH1 LYS 215 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1ngwH1 LYS 215 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1ngwH1 LYS 215 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1ngwH1 LYS 215 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1ngwH1 SER 216 H 0.02 0.16 0.08 -0.55 8.46 8.18 1ngwH1 SER 216 HA 0.02 0.23 0.70 -0.75 4.49 4.68 1ngwH1 SER 216 HB2 0.02 0.00 0.06 -0.04 3.95 3.98 1ngwH1 SER 216 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94