============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 6 1.040 20.378 14.787 -19.461 -99.200 -91.000 TRP6 6 1.020 19.235 14.667 -17.392 -99.200 -91.000 TYR 9 0.840 8.767 5.983 -21.845 -99.200 -91.000 HIS 12 0.900 8.429 13.764 -17.425 -99.200 -91.000 TYR 14 0.840 12.727 9.440 -17.744 -99.200 -91.000 PHE 17 1.000 24.200 11.910 -13.878 -99.200 -91.000 TRP 23 1.040 16.888 9.351 -1.816 -99.200 -91.000 TRP6 23 1.020 16.084 11.540 -1.400 -99.200 -91.000 PHE 29 1.000 25.660 14.814 -9.939 -99.200 -91.000 HIS 34 0.900 17.440 20.807 -18.184 -99.200 -91.000 HIS 38 0.900 13.358 17.775 -8.224 -99.200 -91.000 PHE 42 1.000 10.868 4.092 -11.839 -99.200 -91.000 PHE 50 1.000 13.451 5.303 -21.653 -99.200 -91.000 PHE 56 1.000 21.751 -5.324 -18.073 -99.200 -91.000 PHE 59 1.000 26.425 4.018 -15.568 -99.200 -91.000 HIS 61 0.900 23.801 -8.149 -14.307 -99.200 -91.000 PHE 64 1.000 21.522 2.128 -12.036 -99.200 -91.000 TRP 65 1.040 20.640 6.468 -3.801 -99.200 -91.000 TRP6 65 1.020 19.703 5.136 -2.077 -99.200 -91.000 TRP 72 1.040 9.082 1.714 5.350 -99.200 -91.000 TRP6 72 1.020 11.142 0.598 5.043 -99.200 -91.000 TRP 77 1.040 8.271 3.245 12.721 -99.200 -91.000 TRP6 77 1.020 9.010 1.046 12.261 -99.200 -91.000 TRP 79 1.040 8.029 0.425 22.479 -99.200 -91.000 TRP6 79 1.020 9.704 -1.124 21.859 -99.200 -91.000 TYR 87 0.840 17.270 2.406 24.738 -99.200 -91.000 TRP 90 1.040 14.931 3.758 15.659 -99.200 -91.000 TRP6 90 1.020 13.250 2.782 14.318 -99.200 -91.000 TYR 95 0.840 16.125 0.683 5.982 -99.200 -91.000 TYR 98 0.840 17.978 -0.977 -3.938 -99.200 -91.000 PHE 99 1.000 15.997 1.668 -11.224 -99.200 -91.000 TRP 106 1.040 8.897 0.751 -7.008 -99.200 -91.000 TRP6 106 1.020 7.586 2.509 -6.115 -99.200 -91.000 PHE 117 1.000 23.033 9.879 -8.970 -99.200 -91.000 PHE 121 1.000 15.747 17.637 -18.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2wB1 ASP 1 HA 0.00 -0.13 0.15 -0.75 4.63 3.91 1x2wB1 ASP 1 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 1x2wB1 ASP 1 HB3 0.02 -0.00 -0.05 -0.04 2.70 2.63 1x2wB1 CYS 2 H 0.04 0.05 0.02 -0.55 8.50 8.06 1x2wB1 CYS 2 HA 0.04 0.27 0.84 -0.75 4.58 4.98 1x2wB1 CYS 2 HB2 0.10 -0.00 -0.16 -0.04 2.97 2.87 1x2wB1 CYS 2 HB3 0.09 0.05 -0.09 -0.04 2.97 2.98 1x2wB1 PRO 3 HA 0.12 0.06 0.45 -0.51 4.44 4.56 1x2wB1 PRO 3 HB2 0.38 -0.06 0.01 -0.04 2.28 2.57 1x2wB1 PRO 3 HB3 0.18 0.03 0.09 -0.04 2.02 2.28 1x2wB1 PRO 3 HG2 -0.14 0.09 0.02 -0.04 2.03 1.96 1x2wB1 PRO 3 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 1x2wB1 PRO 3 HD2 -0.03 0.06 0.10 -0.04 3.68 3.76 1x2wB1 PRO 3 HD3 0.13 0.22 0.14 -0.04 3.65 4.11 1x2wB1 SER 4 H 0.13 0.11 0.17 -0.55 8.46 8.32 1x2wB1 SER 4 HA 0.11 0.15 0.33 -0.75 4.49 4.32 1x2wB1 SER 4 HB2 0.07 0.03 0.10 -0.04 3.95 4.10 1x2wB1 SER 4 HB3 0.07 -0.00 0.15 -0.04 3.93 4.11 1x2wB1 ASP 5 H 0.27 -0.03 -0.35 -0.55 8.40 7.75 1x2wB1 ASP 5 HA 0.05 0.16 0.66 -0.75 4.63 4.74 1x2wB1 ASP 5 HB2 -0.02 0.03 0.09 -0.04 2.71 2.78 1x2wB1 ASP 5 HB3 0.08 -0.04 0.04 -0.04 2.70 2.74 1x2wB1 TRP 6 H 0.45 0.45 -0.31 -0.55 7.97 8.02 1x2wB1 TRP 6 HA 0.07 0.24 0.88 -0.75 4.62 5.06 1x2wB1 TRP 6 HB2 0.10 0.01 -0.05 -0.04 3.23 3.25 1x2wB1 TRP 6 HB3 0.04 -0.08 -0.07 -0.04 3.23 3.08 1x2wB1 TRP 6 HD1 0.16 -0.21 -0.23 -0.04 7.22 6.90 1x2wB1 TRP 6 HE1 0.24 0.04 -0.11 -0.04 10.20 10.33 1x2wB1 TRP 6 HE3 -0.02 -0.10 -0.79 -0.04 7.59 6.64 1x2wB1 TRP 6 HZ2 0.32 0.05 -0.21 -0.04 7.44 7.55 1x2wB1 TRP 6 HZ3 0.17 0.03 -0.49 -0.04 7.13 6.80 1x2wB1 TRP 6 HH2 0.32 -0.02 -0.23 -0.04 7.19 7.22 1x2wB1 SER 7 H 0.36 0.66 0.34 -0.55 8.46 9.27 1x2wB1 SER 7 HA 0.22 0.14 0.94 -0.75 4.49 5.04 1x2wB1 SER 7 HB2 0.30 -0.02 0.12 -0.04 3.95 4.31 1x2wB1 SER 7 HB3 0.38 -0.01 0.03 -0.04 3.93 4.29 1x2wB1 SER 8 H 0.18 0.14 0.14 -0.55 8.46 8.37 1x2wB1 SER 8 HA 0.18 0.35 0.85 -0.75 4.49 5.11 1x2wB1 SER 8 HB2 0.01 -0.08 0.00 -0.04 3.95 3.85 1x2wB1 SER 8 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 1x2wB1 TYR 9 H 0.15 0.44 0.10 -0.55 8.29 8.43 1x2wB1 TYR 9 HA -0.27 0.01 0.50 -0.75 4.56 4.04 1x2wB1 TYR 9 HB2 -1.67 0.19 -0.14 -0.04 3.06 1.39 1x2wB1 TYR 9 HB3 -0.25 0.02 -0.02 -0.04 2.98 2.69 1x2wB1 TYR 9 HD2 -0.43 0.06 -0.03 -0.04 7.15 6.71 1x2wB1 TYR 9 HE2 -0.07 -0.05 -0.08 -0.04 6.85 6.60 1x2wB1 GLU 10 H -0.32 0.15 0.09 -0.55 8.60 7.97 1x2wB1 GLU 10 HA -0.18 0.03 0.38 -0.75 4.29 3.77 1x2wB1 GLU 10 HB2 -0.02 0.15 0.11 -0.04 2.09 2.29 1x2wB1 GLU 10 HB3 -0.10 0.02 0.12 -0.04 1.99 1.99 1x2wB1 GLU 10 HG2 -0.55 0.03 0.00 -0.04 2.34 1.78 1x2wB1 GLU 10 HG3 -1.68 -0.04 -0.31 -0.04 2.34 0.27 1x2wB1 GLY 11 H -0.09 0.09 0.01 -0.55 8.43 7.90 1x2wB1 GLY 11 HA2 -0.12 0.06 0.28 -0.51 4.01 3.72 1x2wB1 GLY 11 HA3 -0.16 0.06 0.38 -0.51 4.01 3.78 1x2wB1 HIS 12 H 0.05 0.07 -0.56 -0.55 8.41 7.41 1x2wB1 HIS 12 HA -0.23 0.22 0.89 -0.75 4.63 4.75 1x2wB1 HIS 12 HB2 0.11 0.13 -0.03 -0.04 3.26 3.43 1x2wB1 HIS 12 HB3 -0.54 0.03 -0.06 -0.04 3.20 2.58 1x2wB1 HIS 12 HD2 0.10 0.16 -0.02 -0.04 6.97 7.17 1x2wB1 HIS 12 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 1x2wB1 CYS 13 H -0.65 0.74 0.29 -0.55 8.50 8.34 1x2wB1 CYS 13 HA -0.04 0.19 0.86 -0.75 4.58 4.83 1x2wB1 CYS 13 HB2 -2.39 0.00 0.03 -0.04 2.97 0.57 1x2wB1 CYS 13 HB3 -0.38 -0.00 -0.10 -0.04 2.97 2.45 1x2wB1 TYR 14 H 0.50 0.65 0.32 -0.55 8.29 9.21 1x2wB1 TYR 14 HA 0.42 0.37 1.18 -0.75 4.56 5.78 1x2wB1 TYR 14 HB2 0.27 0.01 0.04 -0.04 3.06 3.33 1x2wB1 TYR 14 HB3 0.18 -0.02 0.04 -0.04 2.98 3.13 1x2wB1 TYR 14 HD2 0.28 0.13 -0.10 -0.04 7.15 7.42 1x2wB1 TYR 14 HE2 0.20 0.03 -0.08 -0.04 6.85 6.96 1x2wB1 LYS 15 H 0.10 0.52 0.27 -0.55 8.42 8.75 1x2wB1 LYS 15 HA -0.24 0.19 0.76 -0.75 4.32 4.28 1x2wB1 LYS 15 HB2 -1.46 -0.01 -0.19 -0.04 1.87 0.16 1x2wB1 LYS 15 HB3 -1.54 -0.09 -0.01 -0.04 1.79 0.10 1x2wB1 LYS 15 HG2 -0.99 0.13 -0.21 -0.04 1.46 0.36 1x2wB1 LYS 15 HG3 -0.65 0.18 0.15 -0.04 1.46 1.09 1x2wB1 LYS 15 HD2 -1.15 -0.03 -0.20 -0.04 1.69 0.27 1x2wB1 LYS 15 HD3 -0.84 -0.09 -0.12 -0.04 1.68 0.59 1x2wB1 LYS 15 HE2 -1.25 0.01 -0.03 -0.04 2.99 1.68 1x2wB1 LYS 15 HE3 -0.48 0.07 0.03 -0.04 2.99 2.57 1x2wB1 PRO 16 HA 0.09 0.19 0.95 -0.51 4.44 5.17 1x2wB1 PRO 16 HB2 0.32 0.06 -0.01 -0.04 2.28 2.61 1x2wB1 PRO 16 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.87 1x2wB1 PRO 16 HG2 -0.26 0.05 0.04 -0.04 2.03 1.82 1x2wB1 PRO 16 HG3 -0.24 0.06 -0.06 -0.04 2.03 1.74 1x2wB1 PRO 16 HD2 -0.26 0.19 0.23 -0.04 3.68 3.81 1x2wB1 PRO 16 HD3 -0.13 0.07 0.01 -0.04 3.65 3.56 1x2wB1 PHE 17 H -0.02 0.68 0.44 -0.55 8.34 8.88 1x2wB1 PHE 17 HA -0.05 0.16 0.87 -0.75 4.62 4.85 1x2wB1 PHE 17 HB2 -1.56 0.01 0.03 -0.04 3.15 1.59 1x2wB1 PHE 17 HB3 -0.50 -0.09 0.02 -0.04 3.06 2.46 1x2wB1 PHE 17 HD2 -0.13 -0.04 -0.15 -0.04 7.28 6.93 1x2wB1 PHE 17 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.23 1x2wB1 PHE 17 HZ -0.02 0.00 -0.10 -0.04 7.32 7.17 1x2wB1 SER 18 H -0.17 0.11 0.15 -0.55 8.46 8.00 1x2wB1 SER 18 HA -0.83 0.18 0.79 -0.75 4.49 3.87 1x2wB1 SER 18 HB2 -0.50 0.02 0.04 -0.04 3.95 3.47 1x2wB1 SER 18 HB3 -0.98 0.06 0.03 -0.04 3.93 3.00 1x2wB1 GLU 19 H -0.12 0.00 0.04 -0.55 8.60 7.97 1x2wB1 GLU 19 HA -0.11 0.09 0.41 -0.75 4.29 3.93 1x2wB1 GLU 19 HB2 -0.09 -0.07 0.13 -0.04 2.09 2.02 1x2wB1 GLU 19 HB3 -0.10 0.05 -0.04 -0.04 1.99 1.86 1x2wB1 GLU 19 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 1x2wB1 GLU 19 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 1x2wB1 PRO 20 HA -0.04 0.26 0.30 -0.51 4.44 4.45 1x2wB1 PRO 20 HB2 -0.08 -0.05 0.04 -0.04 2.28 2.16 1x2wB1 PRO 20 HB3 -0.12 -0.07 -0.07 -0.04 2.02 1.72 1x2wB1 PRO 20 HG2 -0.13 -0.03 0.06 -0.04 2.03 1.89 1x2wB1 PRO 20 HG3 -0.19 0.09 0.04 -0.04 2.03 1.93 1x2wB1 PRO 20 HD2 -0.09 -0.00 0.21 -0.04 3.68 3.75 1x2wB1 PRO 20 HD3 -0.15 0.32 0.33 -0.04 3.65 4.11 1x2wB1 LYS 21 H 0.08 0.57 0.38 -0.55 8.42 8.89 1x2wB1 LYS 21 HA -0.01 0.08 0.73 -0.75 4.32 4.37 1x2wB1 LYS 21 HB2 -0.22 0.02 -0.03 -0.04 1.87 1.60 1x2wB1 LYS 21 HB3 -0.15 -0.16 -0.01 -0.04 1.79 1.44 1x2wB1 LYS 21 HG2 -0.10 -0.01 -0.13 -0.04 1.46 1.17 1x2wB1 LYS 21 HG3 -0.04 0.21 -0.66 -0.04 1.46 0.93 1x2wB1 LYS 21 HD2 -0.55 -0.02 -0.18 -0.04 1.69 0.91 1x2wB1 LYS 21 HD3 -0.26 -0.04 -0.30 -0.04 1.68 1.04 1x2wB1 LYS 21 HE2 -0.40 0.06 -0.11 -0.04 2.99 2.49 1x2wB1 LYS 21 HE3 -1.10 -0.01 -0.09 -0.04 2.99 1.75 1x2wB1 ASN 22 H 0.02 0.04 0.13 -0.55 8.53 8.18 1x2wB1 ASN 22 HA 0.36 0.63 0.58 -0.75 4.76 5.57 1x2wB1 ASN 22 HB2 0.06 0.20 0.29 -0.04 2.88 3.39 1x2wB1 ASN 22 HB3 0.06 0.13 0.07 -0.04 2.79 3.01 1x2wB1 ASN 22 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 1x2wB1 ASN 22 HD22 -0.00 0.11 0.08 -0.04 7.74 7.88 1x2wB1 TRP 23 H -0.16 0.56 0.29 -0.55 7.97 8.11 1x2wB1 TRP 23 HA -1.57 0.12 0.35 -0.75 4.62 2.77 1x2wB1 TRP 23 HB2 -1.65 0.06 0.20 -0.04 3.23 1.81 1x2wB1 TRP 23 HB3 -0.64 -0.11 0.16 -0.04 3.23 2.61 1x2wB1 TRP 23 HD1 -1.20 0.03 0.06 -0.04 7.22 6.07 1x2wB1 TRP 23 HE1 -0.24 0.39 0.09 -0.04 10.20 10.39 1x2wB1 TRP 23 HE3 -0.30 -0.04 -0.30 -0.04 7.59 6.90 1x2wB1 TRP 23 HZ2 -0.15 0.09 -0.26 -0.04 7.44 7.08 1x2wB1 TRP 23 HZ3 -0.16 0.02 -0.06 -0.04 7.13 6.90 1x2wB1 TRP 23 HH2 -0.12 0.06 -0.05 -0.04 7.19 7.04 1x2wB1 ALA 24 H 0.04 0.13 -0.09 -0.55 8.40 7.93 1x2wB1 ALA 24 HA -0.03 0.07 0.38 -0.75 4.34 4.00 1x2wB1 ALA 24 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 1x2wB1 ASP 25 H -0.15 0.10 -0.24 -0.55 8.40 7.57 1x2wB1 ASP 25 HA -0.13 0.06 0.39 -0.75 4.63 4.20 1x2wB1 ASP 25 HB2 -0.13 0.02 0.06 -0.04 2.71 2.62 1x2wB1 ASP 25 HB3 -0.10 0.07 0.01 -0.04 2.70 2.64 1x2wB1 ALA 26 H -0.46 0.46 -0.33 -0.55 8.40 7.52 1x2wB1 ALA 26 HA -0.94 0.07 0.35 -0.75 4.34 3.06 1x2wB1 ALA 26 HB3 -0.90 0.04 -0.03 -0.04 1.41 0.49 1x2wB1 GLU 27 H -0.88 0.56 -0.05 -0.55 8.60 7.68 1x2wB1 GLU 27 HA -0.43 -0.03 0.36 -0.75 4.29 3.44 1x2wB1 GLU 27 HB2 -1.51 -0.00 0.10 -0.04 2.09 0.64 1x2wB1 GLU 27 HB3 -0.83 0.08 0.19 -0.04 1.99 1.39 1x2wB1 GLU 27 HG2 -0.26 -0.02 -0.01 -0.04 2.34 2.00 1x2wB1 GLU 27 HG3 -0.18 0.04 -0.21 -0.04 2.34 1.94 1x2wB1 ASN 28 H -0.28 0.53 -0.08 -0.55 8.53 8.15 1x2wB1 ASN 28 HA -0.11 0.01 0.31 -0.75 4.76 4.21 1x2wB1 ASN 28 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.81 1x2wB1 ASN 28 HB3 -0.10 0.05 0.08 -0.04 2.79 2.79 1x2wB1 ASN 28 HD21 -0.05 -0.00 -0.03 -0.04 7.03 6.90 1x2wB1 ASN 28 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1x2wB1 PHE 29 H -0.06 0.51 -0.36 -0.55 8.34 7.88 1x2wB1 PHE 29 HA -0.11 -0.02 0.36 -0.75 4.62 4.10 1x2wB1 PHE 29 HB2 -0.17 0.04 0.10 -0.04 3.15 3.07 1x2wB1 PHE 29 HB3 -0.32 0.14 0.15 -0.04 3.06 2.99 1x2wB1 PHE 29 HD2 -0.09 0.01 -0.15 -0.04 7.28 7.00 1x2wB1 PHE 29 HE2 -0.80 -0.01 -0.09 -0.04 7.38 6.44 1x2wB1 PHE 29 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.28 1x2wB1 CYS 30 H -0.03 0.60 -0.22 -0.55 8.50 8.29 1x2wB1 CYS 30 HA 0.03 -0.02 0.26 -0.75 4.58 4.09 1x2wB1 CYS 30 HB2 -0.03 0.22 0.04 -0.04 2.97 3.16 1x2wB1 CYS 30 HB3 0.12 -0.09 -0.28 -0.04 2.97 2.67 1x2wB1 THR 31 H -0.12 0.39 -0.27 -0.55 8.28 7.73 1x2wB1 THR 31 HA -0.19 0.14 0.40 -0.75 4.39 3.98 1x2wB1 THR 31 HB -0.16 -0.13 0.14 -0.04 4.32 4.13 1x2wB1 THR 31 HG23 -0.21 0.09 0.07 -0.04 1.22 1.14 1x2wB1 GLN 32 H -0.20 0.49 -0.60 -0.55 8.47 7.61 1x2wB1 GLN 32 HA -0.12 0.07 0.69 -0.75 4.36 4.25 1x2wB1 GLN 32 HB2 -0.34 0.13 0.06 -0.04 2.15 1.97 1x2wB1 GLN 32 HB3 -0.16 -0.10 0.13 -0.04 2.02 1.85 1x2wB1 GLN 32 HG2 -0.10 -0.08 -0.06 -0.04 2.40 2.11 1x2wB1 GLN 32 HG3 -0.14 0.27 -0.00 -0.04 2.39 2.48 1x2wB1 GLN 32 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.79 1x2wB1 GLN 32 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.53 1x2wB1 GLN 33 H -0.06 0.57 -0.20 -0.55 8.47 8.23 1x2wB1 GLN 33 HA 0.01 0.12 0.77 -0.75 4.36 4.51 1x2wB1 GLN 33 HB2 0.43 0.07 0.02 -0.04 2.15 2.63 1x2wB1 GLN 33 HB3 0.55 -0.07 0.04 -0.04 2.02 2.49 1x2wB1 GLN 33 HG2 -0.48 0.24 -0.09 -0.04 2.40 2.03 1x2wB1 GLN 33 HG3 -0.26 -0.07 -0.11 -0.04 2.39 1.91 1x2wB1 GLN 33 HE21 -0.74 -0.07 -0.12 -0.04 6.97 5.99 1x2wB1 GLN 33 HE22 -1.25 0.21 -0.19 -0.04 7.69 6.41 1x2wB1 HIS 34 H 0.00 0.33 -0.15 -0.55 8.41 8.06 1x2wB1 HIS 34 HA -0.24 -0.01 0.30 -0.75 4.63 3.93 1x2wB1 HIS 34 HB2 -0.43 0.19 -0.05 -0.04 3.26 2.93 1x2wB1 HIS 34 HB3 -0.64 -0.02 -0.21 -0.04 3.20 2.28 1x2wB1 HIS 34 HD2 -0.66 -0.03 0.02 -0.04 6.97 6.25 1x2wB1 HIS 34 HE1 -0.53 0.01 0.00 -0.04 7.75 7.19 1x2wB1 ALA 35 H -0.65 0.09 0.09 -0.55 8.40 7.38 1x2wB1 ALA 35 HA -0.12 0.03 0.44 -0.75 4.34 3.94 1x2wB1 ALA 35 HB3 -0.15 0.01 0.10 -0.04 1.41 1.32 1x2wB1 GLY 36 H -0.06 0.10 0.25 -0.55 8.43 8.17 1x2wB1 GLY 36 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1x2wB1 GLY 36 HA3 0.05 -0.00 0.45 -0.51 4.01 4.00 1x2wB1 GLY 37 H -0.10 0.27 -0.04 -0.55 8.43 8.01 1x2wB1 GLY 37 HA2 0.15 0.25 0.59 -0.51 4.01 4.48 1x2wB1 GLY 37 HA3 0.06 0.13 0.19 -0.51 4.01 3.88 1x2wB1 HIS 38 H 0.21 0.47 0.35 -0.55 8.41 8.90 1x2wB1 HIS 38 HA 0.01 0.08 0.57 -0.75 4.63 4.54 1x2wB1 HIS 38 HB2 0.07 0.05 -0.07 -0.04 3.26 3.27 1x2wB1 HIS 38 HB3 0.02 -0.08 0.12 -0.04 3.20 3.22 1x2wB1 HIS 38 HD2 0.06 0.13 -0.22 -0.04 6.97 6.90 1x2wB1 HIS 38 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 1x2wB1 LEU 39 H 0.05 0.06 0.14 -0.55 8.37 8.07 1x2wB1 LEU 39 HA 0.15 0.20 0.56 -0.75 4.35 4.51 1x2wB1 LEU 39 HB2 -0.06 -0.08 0.02 -0.04 1.64 1.49 1x2wB1 LEU 39 HB3 0.05 0.03 -0.26 -0.04 1.64 1.42 1x2wB1 LEU 39 HG -0.39 -0.08 -0.11 -0.04 1.64 1.02 1x2wB1 LEU 39 HD13 -0.76 0.00 -0.19 -0.04 0.93 -0.05 1x2wB1 LEU 39 HD23 0.07 0.04 -0.16 -0.04 0.89 0.81 1x2wB1 VAL 40 H 0.20 0.48 0.20 -0.55 8.24 8.58 1x2wB1 VAL 40 HA 0.15 0.07 0.27 -0.75 4.13 3.86 1x2wB1 VAL 40 HB 0.33 0.07 -0.13 -0.04 2.12 2.35 1x2wB1 VAL 40 HG13 0.12 -0.00 -0.03 -0.04 0.97 1.02 1x2wB1 VAL 40 HG23 0.28 -0.01 -0.15 -0.04 0.95 1.03 1x2wB1 SER 41 H 0.05 0.26 0.16 -0.55 8.46 8.38 1x2wB1 SER 41 HA -0.25 0.06 0.74 -0.75 4.49 4.28 1x2wB1 SER 41 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.89 1x2wB1 SER 41 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.92 1x2wB1 PHE 42 H -0.01 0.21 0.07 -0.55 8.34 8.05 1x2wB1 PHE 42 HA 0.11 0.15 1.03 -0.75 4.62 5.15 1x2wB1 PHE 42 HB2 0.37 0.03 0.09 -0.04 3.15 3.60 1x2wB1 PHE 42 HB3 0.19 0.01 0.00 -0.04 3.06 3.22 1x2wB1 PHE 42 HD2 0.13 0.06 -0.17 -0.04 7.28 7.26 1x2wB1 PHE 42 HE2 -0.13 0.05 -0.17 -0.04 7.38 7.09 1x2wB1 PHE 42 HZ -0.58 0.05 -0.16 -0.04 7.32 6.59 1x2wB1 GLN 43 H 0.24 0.14 0.14 -0.55 8.47 8.45 1x2wB1 GLN 43 HA 0.18 0.23 0.81 -0.75 4.36 4.83 1x2wB1 GLN 43 HB2 0.13 0.02 0.03 -0.04 2.15 2.29 1x2wB1 GLN 43 HB3 0.12 -0.01 -0.02 -0.04 2.02 2.08 1x2wB1 GLN 43 HG2 0.09 0.02 -0.01 -0.04 2.40 2.47 1x2wB1 GLN 43 HG3 0.10 0.01 0.08 -0.04 2.39 2.53 1x2wB1 GLN 43 HE21 0.10 0.01 -0.06 -0.04 6.97 6.98 1x2wB1 GLN 43 HE22 0.10 -0.01 0.01 -0.04 7.69 7.75 1x2wB1 SER 44 H 0.17 0.08 0.09 -0.55 8.46 8.26 1x2wB1 SER 44 HA 0.07 0.26 0.67 -0.75 4.49 4.74 1x2wB1 SER 44 HB2 0.06 -0.05 0.16 -0.04 3.95 4.08 1x2wB1 SER 44 HB3 0.09 0.21 -0.18 -0.04 3.93 4.00 1x2wB1 SER 45 H 0.02 0.23 0.16 -0.55 8.46 8.32 1x2wB1 SER 45 HA -0.06 0.16 0.49 -0.75 4.49 4.33 1x2wB1 SER 45 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 1x2wB1 SER 45 HB3 -0.04 0.06 0.05 -0.04 3.93 3.96 1x2wB1 GLU 46 H 0.01 0.10 -0.01 -0.55 8.60 8.16 1x2wB1 GLU 46 HA -0.03 0.13 0.41 -0.75 4.29 4.05 1x2wB1 GLU 46 HB2 0.14 -0.02 0.04 -0.04 2.09 2.21 1x2wB1 GLU 46 HB3 0.15 0.09 0.00 -0.04 1.99 2.19 1x2wB1 GLU 46 HG2 0.06 0.08 0.02 -0.04 2.34 2.47 1x2wB1 GLU 46 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1x2wB1 GLU 47 H 0.03 0.01 -0.29 -0.55 8.60 7.80 1x2wB1 GLU 47 HA -0.47 0.14 0.37 -0.75 4.29 3.58 1x2wB1 GLU 47 HB2 0.22 0.08 0.06 -0.04 2.09 2.41 1x2wB1 GLU 47 HB3 0.09 -0.13 0.11 -0.04 1.99 2.02 1x2wB1 GLU 47 HG2 0.19 0.02 -0.29 -0.04 2.34 2.23 1x2wB1 GLU 47 HG3 0.06 0.07 -0.06 -0.04 2.34 2.38 1x2wB1 ALA 48 H -0.26 0.32 -0.22 -0.55 8.40 7.70 1x2wB1 ALA 48 HA -1.35 0.05 0.34 -0.75 4.34 2.63 1x2wB1 ALA 48 HB3 -0.75 0.03 0.08 -0.04 1.41 0.73 1x2wB1 ASP 49 H -0.26 0.45 -0.23 -0.55 8.40 7.82 1x2wB1 ASP 49 HA -0.23 -0.01 0.36 -0.75 4.63 4.00 1x2wB1 ASP 49 HB2 -0.12 0.10 0.18 -0.04 2.71 2.83 1x2wB1 ASP 49 HB3 -0.11 -0.01 -0.02 -0.04 2.70 2.52 1x2wB1 PHE 50 H -0.24 0.56 -0.16 -0.55 8.34 7.95 1x2wB1 PHE 50 HA -0.27 0.01 0.37 -0.75 4.62 3.98 1x2wB1 PHE 50 HB2 -0.77 -0.04 0.09 -0.04 3.15 2.38 1x2wB1 PHE 50 HB3 -0.94 0.14 0.15 -0.04 3.06 2.36 1x2wB1 PHE 50 HD2 -0.46 -0.01 -0.09 -0.04 7.28 6.68 1x2wB1 PHE 50 HE2 -0.07 0.02 -0.12 -0.04 7.38 7.17 1x2wB1 PHE 50 HZ 0.07 -0.01 -0.21 -0.04 7.32 7.13 1x2wB1 VAL 51 H -0.38 0.44 -0.24 -0.55 8.24 7.52 1x2wB1 VAL 51 HA -0.53 0.04 0.38 -0.75 4.13 3.28 1x2wB1 VAL 51 HB -0.34 0.07 0.07 -0.04 2.12 1.87 1x2wB1 VAL 51 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 1x2wB1 VAL 51 HG23 -0.15 0.05 -0.06 -0.04 0.95 0.76 1x2wB1 VAL 52 H -0.43 0.61 -0.15 -0.55 8.24 7.72 1x2wB1 VAL 52 HA -0.19 -0.01 0.27 -0.75 4.13 3.45 1x2wB1 VAL 52 HB -0.23 0.05 0.04 -0.04 2.12 1.95 1x2wB1 VAL 52 HG13 -0.04 -0.04 -0.41 -0.04 0.97 0.44 1x2wB1 VAL 52 HG23 -0.43 0.02 -0.24 -0.04 0.95 0.26 1x2wB1 LYS 53 H -0.24 0.59 -0.11 -0.55 8.42 8.10 1x2wB1 LYS 53 HA -0.08 0.01 0.35 -0.75 4.32 3.85 1x2wB1 LYS 53 HB2 -0.16 0.09 0.12 -0.04 1.87 1.89 1x2wB1 LYS 53 HB3 -0.26 0.10 0.08 -0.04 1.79 1.67 1x2wB1 LYS 53 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1x2wB1 LYS 53 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.36 1x2wB1 LYS 53 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.58 1x2wB1 LYS 53 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.57 1x2wB1 LYS 53 HE2 -0.08 0.09 -0.07 -0.04 2.99 2.89 1x2wB1 LYS 53 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1x2wB1 LEU 54 H -0.46 0.50 -0.28 -0.55 8.37 7.58 1x2wB1 LEU 54 HA -0.27 -0.00 0.36 -0.75 4.35 3.68 1x2wB1 LEU 54 HB2 -0.79 0.04 0.09 -0.04 1.64 0.94 1x2wB1 LEU 54 HB3 -0.45 0.08 0.15 -0.04 1.64 1.37 1x2wB1 LEU 54 HG -0.24 -0.02 -0.22 -0.04 1.64 1.12 1x2wB1 LEU 54 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 1x2wB1 LEU 54 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.60 1x2wB1 ALA 55 H -0.25 0.64 -0.06 -0.55 8.40 8.19 1x2wB1 ALA 55 HA -0.31 -0.03 0.33 -0.75 4.34 3.58 1x2wB1 ALA 55 HB3 -0.69 0.01 0.04 -0.04 1.41 0.73 1x2wB1 PHE 56 H 0.06 0.65 -0.17 -0.55 8.34 8.32 1x2wB1 PHE 56 HA -0.00 0.08 0.44 -0.75 4.62 4.38 1x2wB1 PHE 56 HB2 -0.05 0.24 0.13 -0.04 3.15 3.43 1x2wB1 PHE 56 HB3 -0.09 0.06 0.13 -0.04 3.06 3.11 1x2wB1 PHE 56 HD2 -0.09 0.04 -0.24 -0.04 7.28 6.95 1x2wB1 PHE 56 HE2 -0.58 -0.05 -0.12 -0.04 7.38 6.59 1x2wB1 PHE 56 HZ -0.26 -0.03 -0.04 -0.04 7.32 6.95 1x2wB1 GLN 57 H -0.02 0.72 0.03 -0.55 8.47 8.66 1x2wB1 GLN 57 HA -0.12 -0.06 0.37 -0.75 4.36 3.80 1x2wB1 GLN 57 HB2 -0.14 0.09 0.11 -0.04 2.15 2.17 1x2wB1 GLN 57 HB3 -0.10 -0.08 0.05 -0.04 2.02 1.86 1x2wB1 GLN 57 HG2 0.01 -0.11 0.04 -0.04 2.40 2.30 1x2wB1 GLN 57 HG3 -0.03 0.53 0.12 -0.04 2.39 2.98 1x2wB1 GLN 57 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.83 1x2wB1 GLN 57 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1x2wB1 THR 58 H -0.24 0.51 -0.40 -0.55 8.28 7.60 1x2wB1 THR 58 HA -0.41 0.03 0.52 -0.75 4.39 3.77 1x2wB1 THR 58 HB -0.51 0.03 0.14 -0.04 4.32 3.95 1x2wB1 THR 58 HG23 -1.36 -0.03 -0.11 -0.04 1.22 -0.32 1x2wB1 PHE 59 H -0.12 0.72 0.17 -0.55 8.34 8.56 1x2wB1 PHE 59 HA -0.10 0.18 0.96 -0.75 4.62 4.91 1x2wB1 PHE 59 HB2 0.22 0.04 -0.05 -0.04 3.15 3.31 1x2wB1 PHE 59 HB3 -0.02 -0.06 0.05 -0.04 3.06 2.99 1x2wB1 PHE 59 HD2 0.14 0.02 -0.07 -0.04 7.28 7.32 1x2wB1 PHE 59 HE2 -0.08 -0.05 -0.31 -0.04 7.38 6.90 1x2wB1 PHE 59 HZ -0.18 -0.03 -0.15 -0.04 7.32 6.92 1x2wB1 GLY 60 H -0.34 0.60 0.15 -0.55 8.43 8.29 1x2wB1 GLY 60 HA2 -1.47 0.04 0.34 -0.51 4.01 2.41 1x2wB1 GLY 60 HA3 -0.40 0.01 0.50 -0.51 4.01 3.60 1x2wB1 HIS 61 H -0.11 0.09 0.15 -0.55 8.41 8.00 1x2wB1 HIS 61 HA 0.30 -0.05 0.45 -0.75 4.63 4.57 1x2wB1 HIS 61 HB2 0.08 0.03 0.18 -0.04 3.26 3.51 1x2wB1 HIS 61 HB3 0.11 -0.03 0.02 -0.04 3.20 3.26 1x2wB1 HIS 61 HD2 0.11 0.03 0.07 -0.04 6.97 7.13 1x2wB1 HIS 61 HE1 0.11 0.00 -0.02 -0.04 7.75 7.79 1x2wB1 SER 62 H 0.27 0.15 0.31 -0.55 8.46 8.65 1x2wB1 SER 62 HA -0.05 0.04 0.42 -0.75 4.49 4.15 1x2wB1 SER 62 HB2 -0.03 0.30 -0.48 -0.04 3.95 3.71 1x2wB1 SER 62 HB3 -0.18 -0.00 -0.22 -0.04 3.93 3.49 1x2wB1 ILE 63 H -0.44 0.23 0.22 -0.55 8.25 7.71 1x2wB1 ILE 63 HA 0.02 0.20 1.14 -0.75 4.18 4.79 1x2wB1 ILE 63 HB -0.25 0.04 -0.06 -0.04 1.89 1.58 1x2wB1 ILE 63 HG12 -0.37 -0.04 0.14 -0.04 1.49 1.18 1x2wB1 ILE 63 HG13 -0.59 -0.04 0.03 -0.04 1.21 0.57 1x2wB1 ILE 63 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1x2wB1 ILE 63 HD13 -0.64 0.02 -0.03 -0.04 0.88 0.20 1x2wB1 PHE 64 H -0.12 0.66 0.31 -0.55 8.34 8.63 1x2wB1 PHE 64 HA -0.24 0.42 0.76 -0.75 4.62 4.81 1x2wB1 PHE 64 HB2 -0.93 -0.01 -0.06 -0.04 3.15 2.11 1x2wB1 PHE 64 HB3 -0.09 -0.09 -0.13 -0.04 3.06 2.70 1x2wB1 PHE 64 HD2 -0.18 0.01 -0.18 -0.04 7.28 6.88 1x2wB1 PHE 64 HE2 0.17 0.03 -0.18 -0.04 7.38 7.36 1x2wB1 PHE 64 HZ 0.19 0.13 -0.19 -0.04 7.32 7.41 1x2wB1 TRP 65 H 0.21 0.64 0.39 -0.55 7.97 8.66 1x2wB1 TRP 65 HA 0.16 0.04 0.52 -0.75 4.62 4.58 1x2wB1 TRP 65 HB2 0.06 -0.04 0.13 -0.04 3.23 3.34 1x2wB1 TRP 65 HB3 -0.03 0.06 0.01 -0.04 3.23 3.22 1x2wB1 TRP 65 HD1 -0.20 0.02 -0.12 -0.04 7.22 6.88 1x2wB1 TRP 65 HE1 -0.08 0.50 0.05 -0.04 10.20 10.63 1x2wB1 TRP 65 HE3 0.26 0.16 -0.12 -0.04 7.59 7.84 1x2wB1 TRP 65 HZ2 -0.01 0.33 -0.11 -0.04 7.44 7.61 1x2wB1 TRP 65 HZ3 0.15 0.03 -0.33 -0.04 7.13 6.94 1x2wB1 TRP 65 HH2 -0.01 0.07 -0.36 -0.04 7.19 6.85 1x2wB1 MET 66 H 0.52 0.55 0.48 -0.55 8.47 9.47 1x2wB1 MET 66 HA 0.10 0.16 0.73 -0.75 4.52 4.75 1x2wB1 MET 66 HB2 0.12 -0.03 -0.11 -0.04 2.15 2.09 1x2wB1 MET 66 HB3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1x2wB1 MET 66 HG2 -0.44 -0.05 0.02 -0.04 2.63 2.12 1x2wB1 MET 66 HG3 -0.53 0.03 -0.07 -0.04 2.56 1.95 1x2wB1 MET 66 HE3 0.16 0.00 -0.32 -0.04 2.10 1.90 1x2wB1 GLY 67 H -0.06 0.62 0.15 -0.55 8.43 8.60 1x2wB1 GLY 67 HA2 0.24 0.01 0.33 -0.51 4.01 4.08 1x2wB1 GLY 67 HA3 0.08 0.12 0.30 -0.51 4.01 4.00 1x2wB1 LEU 68 H 0.13 0.29 -0.47 -0.55 8.37 7.78 1x2wB1 LEU 68 HA -0.09 0.21 1.01 -0.75 4.35 4.73 1x2wB1 LEU 68 HB2 -0.15 -0.07 0.13 -0.04 1.64 1.50 1x2wB1 LEU 68 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.46 1x2wB1 LEU 68 HG -0.18 -0.05 -0.19 -0.04 1.64 1.18 1x2wB1 LEU 68 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.72 1x2wB1 LEU 68 HD23 -0.01 0.05 -0.01 -0.04 0.89 0.88 1x2wB1 SER 69 H -0.44 0.26 0.16 -0.55 8.46 7.90 1x2wB1 SER 69 HA -0.99 0.13 1.06 -0.75 4.49 3.94 1x2wB1 SER 69 HB2 -1.37 -0.10 0.08 -0.04 3.95 2.53 1x2wB1 SER 69 HB3 -3.71 0.05 -0.09 -0.04 3.93 0.14 1x2wB1 ASN 70 H -0.56 0.10 0.15 -0.55 8.53 7.68 1x2wB1 ASN 70 HA -0.27 -0.13 0.48 -0.75 4.76 4.09 1x2wB1 ASN 70 HB2 -0.24 0.16 0.00 -0.04 2.88 2.75 1x2wB1 ASN 70 HB3 -0.18 -0.03 0.22 -0.04 2.79 2.76 1x2wB1 ASN 70 HD21 -0.21 0.01 -0.01 -0.04 7.03 6.78 1x2wB1 ASN 70 HD22 -0.18 0.07 -0.02 -0.04 7.74 7.56 1x2wB1 VAL 71 H -0.46 0.32 -0.11 -0.55 8.24 7.44 1x2wB1 VAL 71 HA -0.24 0.25 0.43 -0.75 4.13 3.81 1x2wB1 VAL 71 HB -0.45 0.04 -0.02 -0.04 2.12 1.64 1x2wB1 VAL 71 HG13 -0.30 0.01 -0.21 -0.04 0.97 0.44 1x2wB1 VAL 71 HG23 -1.55 0.02 -0.17 -0.04 0.95 -0.79 1x2wB1 TRP 72 H -0.12 -0.04 -0.11 -0.55 7.97 7.15 1x2wB1 TRP 72 HA 0.07 0.31 0.99 -0.75 4.62 5.23 1x2wB1 TRP 72 HB2 0.34 -0.02 -0.03 -0.04 3.23 3.47 1x2wB1 TRP 72 HB3 0.29 0.05 0.09 -0.04 3.23 3.61 1x2wB1 TRP 72 HD1 0.01 0.13 -0.14 -0.04 7.22 7.19 1x2wB1 TRP 72 HE1 0.05 0.05 -0.12 -0.04 10.20 10.14 1x2wB1 TRP 72 HE3 0.12 -0.00 -0.08 -0.04 7.59 7.58 1x2wB1 TRP 72 HZ2 0.05 0.05 -0.11 -0.04 7.44 7.39 1x2wB1 TRP 72 HZ3 -1.27 -0.02 -0.11 -0.04 7.13 5.69 1x2wB1 TRP 72 HH2 -0.14 0.00 -0.10 -0.04 7.19 6.92 1x2wB1 ASN 73 H 0.06 0.09 -0.15 -0.55 8.53 7.99 1x2wB1 ASN 73 HA 0.13 0.12 0.47 -0.75 4.76 4.73 1x2wB1 ASN 73 HB2 -0.05 0.10 0.12 -0.04 2.88 3.00 1x2wB1 ASN 73 HB3 -0.07 0.07 0.11 -0.04 2.79 2.85 1x2wB1 ASN 73 HD21 -0.22 0.35 0.29 -0.04 7.03 7.40 1x2wB1 ASN 73 HD22 -0.24 0.03 0.13 -0.04 7.74 7.62 1x2wB1 GLN 74 H 0.07 0.10 -0.28 -0.55 8.47 7.81 1x2wB1 GLN 74 HA 0.06 0.18 0.67 -0.75 4.36 4.51 1x2wB1 GLN 74 HB2 0.02 0.02 -0.00 -0.04 2.15 2.15 1x2wB1 GLN 74 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 1x2wB1 GLN 74 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1x2wB1 GLN 74 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 1x2wB1 GLN 74 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.87 1x2wB1 GLN 74 HE22 -0.03 -0.09 -0.16 -0.04 7.69 7.37 1x2wB1 CYS 75 H 0.18 0.21 -0.54 -0.55 8.50 7.81 1x2wB1 CYS 75 HA -0.01 0.08 0.53 -0.75 4.58 4.42 1x2wB1 CYS 75 HB2 -0.14 0.19 0.05 -0.04 2.97 3.02 1x2wB1 CYS 75 HB3 -0.30 -0.05 0.03 -0.04 2.97 2.61 1x2wB1 ASN 76 H -0.13 0.11 0.07 -0.55 8.53 8.03 1x2wB1 ASN 76 HA 0.05 0.22 0.80 -0.75 4.76 5.07 1x2wB1 ASN 76 HB2 -0.02 0.02 0.05 -0.04 2.88 2.90 1x2wB1 ASN 76 HB3 -0.06 -0.04 0.19 -0.04 2.79 2.83 1x2wB1 ASN 76 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.93 1x2wB1 ASN 76 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1x2wB1 TRP 77 H 0.31 0.31 0.07 -0.55 7.97 8.12 1x2wB1 TRP 77 HA -0.03 0.05 0.57 -0.75 4.62 4.46 1x2wB1 TRP 77 HB2 0.08 0.03 0.12 -0.04 3.23 3.42 1x2wB1 TRP 77 HB3 0.01 -0.04 -0.04 -0.04 3.23 3.12 1x2wB1 TRP 77 HD1 0.05 0.20 -0.00 -0.04 7.22 7.43 1x2wB1 TRP 77 HE1 0.12 0.29 -0.03 -0.04 10.20 10.54 1x2wB1 TRP 77 HE3 -0.07 0.00 -0.01 -0.04 7.59 7.46 1x2wB1 TRP 77 HZ2 0.16 -0.08 -0.06 -0.04 7.44 7.41 1x2wB1 TRP 77 HZ3 -0.10 -0.01 -0.02 -0.04 7.13 6.96 1x2wB1 TRP 77 HH2 -0.09 -0.03 -0.04 -0.04 7.19 6.99 1x2wB1 GLN 78 H 0.04 0.25 0.19 -0.55 8.47 8.40 1x2wB1 GLN 78 HA -0.06 0.06 0.51 -0.75 4.36 4.12 1x2wB1 GLN 78 HB2 0.03 0.01 -0.20 -0.04 2.15 1.96 1x2wB1 GLN 78 HB3 0.08 0.04 -0.05 -0.04 2.02 2.05 1x2wB1 GLN 78 HG2 0.09 -0.07 0.11 -0.04 2.40 2.50 1x2wB1 GLN 78 HG3 0.08 0.48 -0.22 -0.04 2.39 2.70 1x2wB1 GLN 78 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 1x2wB1 GLN 78 HE22 0.07 0.03 -0.03 -0.04 7.69 7.72 1x2wB1 TRP 79 H 0.13 0.26 0.12 -0.55 7.97 7.93 1x2wB1 TRP 79 HA 0.05 0.09 0.58 -0.75 4.62 4.59 1x2wB1 TRP 79 HB2 0.04 -0.02 0.14 -0.04 3.23 3.35 1x2wB1 TRP 79 HB3 0.03 -0.10 0.05 -0.04 3.23 3.17 1x2wB1 TRP 79 HD1 0.06 0.42 -0.19 -0.04 7.22 7.46 1x2wB1 TRP 79 HE1 0.06 -0.02 -0.05 -0.04 10.20 10.14 1x2wB1 TRP 79 HE3 0.02 -0.06 0.05 -0.04 7.59 7.55 1x2wB1 TRP 79 HZ2 0.00 0.08 -0.01 -0.04 7.44 7.47 1x2wB1 TRP 79 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1x2wB1 TRP 79 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.07 1x2wB1 SER 80 H 0.25 0.18 0.21 -0.55 8.46 8.56 1x2wB1 SER 80 HA 0.10 0.15 0.40 -0.75 4.49 4.38 1x2wB1 SER 80 HB2 0.07 0.05 0.11 -0.04 3.95 4.13 1x2wB1 SER 80 HB3 0.08 0.04 0.15 -0.04 3.93 4.17 1x2wB1 ASN 81 H 0.21 -0.02 -0.41 -0.55 8.53 7.77 1x2wB1 ASN 81 HA 0.06 0.21 0.65 -0.75 4.76 4.93 1x2wB1 ASN 81 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 1x2wB1 ASN 81 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 1x2wB1 ASN 81 HD21 -0.18 -0.00 -0.03 -0.04 7.03 6.78 1x2wB1 ASN 81 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.67 1x2wB1 ALA 82 H 0.16 0.50 -0.51 -0.55 8.40 8.01 1x2wB1 ALA 82 HA 0.14 0.11 0.25 -0.75 4.34 4.09 1x2wB1 ALA 82 HB3 0.06 0.05 -0.04 -0.04 1.41 1.44 1x2wB1 ALA 83 H 0.18 -0.10 -0.34 -0.55 8.40 7.60 1x2wB1 ALA 83 HA 0.06 0.13 0.56 -0.75 4.34 4.34 1x2wB1 ALA 83 HB3 -0.12 -0.00 -0.00 -0.04 1.41 1.25 1x2wB1 MET 84 H 0.09 0.11 0.14 -0.55 8.47 8.27 1x2wB1 MET 84 HA 0.17 0.07 0.42 -0.75 4.52 4.42 1x2wB1 MET 84 HB2 0.09 -0.05 0.13 -0.04 2.15 2.28 1x2wB1 MET 84 HB3 0.12 0.06 -0.13 -0.04 2.03 2.03 1x2wB1 MET 84 HG2 0.09 0.04 0.03 -0.04 2.63 2.75 1x2wB1 MET 84 HG3 0.08 0.02 0.06 -0.04 2.56 2.68 1x2wB1 MET 84 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 1x2wB1 LEU 85 H 0.22 0.17 0.18 -0.55 8.37 8.38 1x2wB1 LEU 85 HA 0.54 0.01 0.49 -0.75 4.35 4.64 1x2wB1 LEU 85 HB2 0.12 0.00 0.14 -0.04 1.64 1.86 1x2wB1 LEU 85 HB3 0.15 0.03 0.20 -0.04 1.64 1.97 1x2wB1 LEU 85 HG -0.02 -0.05 -0.06 -0.04 1.64 1.47 1x2wB1 LEU 85 HD13 0.14 0.02 -0.05 -0.04 0.93 1.00 1x2wB1 LEU 85 HD23 0.20 -0.01 -0.34 -0.04 0.89 0.69 1x2wB1 ARG 86 H 0.31 0.09 0.18 -0.55 8.46 8.48 1x2wB1 ARG 86 HA 0.14 0.19 0.83 -0.75 4.34 4.75 1x2wB1 ARG 86 HB2 0.15 -0.05 0.08 -0.04 1.90 2.04 1x2wB1 ARG 86 HB3 0.12 -0.01 -0.03 -0.04 1.80 1.84 1x2wB1 ARG 86 HG2 0.13 -0.05 -0.66 -0.04 1.67 1.06 1x2wB1 ARG 86 HG3 0.09 -0.02 -0.11 -0.04 1.67 1.59 1x2wB1 ARG 86 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 1x2wB1 ARG 86 HD3 0.10 0.16 0.11 -0.04 3.22 3.56 1x2wB1 TYR 87 H 0.28 0.08 0.16 -0.55 8.29 8.27 1x2wB1 TYR 87 HA 0.08 0.09 0.54 -0.75 4.56 4.52 1x2wB1 TYR 87 HB2 0.04 0.01 0.12 -0.04 3.06 3.19 1x2wB1 TYR 87 HB3 0.08 -0.04 0.16 -0.04 2.98 3.13 1x2wB1 TYR 87 HD2 0.05 -0.03 -0.05 -0.04 7.15 7.08 1x2wB1 TYR 87 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1x2wB1 LYS 88 H -0.27 0.21 0.23 -0.55 8.42 8.04 1x2wB1 LYS 88 HA -0.14 0.15 0.89 -0.75 4.32 4.46 1x2wB1 LYS 88 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 1x2wB1 LYS 88 HB3 0.35 -0.11 0.00 -0.04 1.79 1.99 1x2wB1 LYS 88 HG2 0.38 -0.02 -0.05 -0.04 1.46 1.73 1x2wB1 LYS 88 HG3 0.22 0.03 -0.25 -0.04 1.46 1.42 1x2wB1 LYS 88 HD2 0.10 0.47 -0.15 -0.04 1.69 2.07 1x2wB1 LYS 88 HD3 0.07 -0.06 -0.01 -0.04 1.68 1.64 1x2wB1 LYS 88 HE2 0.14 -0.02 -0.22 -0.04 2.99 2.84 1x2wB1 LYS 88 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 1x2wB1 ALA 89 H -0.39 0.13 0.03 -0.55 8.40 7.62 1x2wB1 ALA 89 HA -0.13 0.19 0.60 -0.75 4.34 4.24 1x2wB1 ALA 89 HB3 -0.15 0.02 -0.03 -0.04 1.41 1.21 1x2wB1 TRP 90 H 0.23 0.10 -0.02 -0.55 7.97 7.74 1x2wB1 TRP 90 HA -0.09 0.02 0.45 -0.75 4.62 4.25 1x2wB1 TRP 90 HB2 -0.09 -0.01 -0.06 -0.04 3.23 3.02 1x2wB1 TRP 90 HB3 -0.09 0.23 -0.04 -0.04 3.23 3.29 1x2wB1 TRP 90 HD1 -0.15 -0.03 0.02 -0.04 7.22 7.01 1x2wB1 TRP 90 HE1 -0.21 0.06 -0.01 -0.04 10.20 9.99 1x2wB1 TRP 90 HE3 -0.20 0.00 0.05 -0.04 7.59 7.41 1x2wB1 TRP 90 HZ2 -0.65 0.03 -0.02 -0.04 7.44 6.76 1x2wB1 TRP 90 HZ3 -0.88 -0.03 -0.03 -0.04 7.13 6.15 1x2wB1 TRP 90 HH2 -2.93 0.01 -0.03 -0.04 7.19 4.19 1x2wB1 ALA 91 H 0.13 0.11 0.20 -0.55 8.40 8.29 1x2wB1 ALA 91 HA 0.07 0.13 0.48 -0.75 4.34 4.27 1x2wB1 ALA 91 HB3 0.10 -0.00 0.11 -0.04 1.41 1.58 1x2wB1 GLU 92 H 0.27 0.12 -0.03 -0.55 8.60 8.41 1x2wB1 GLU 92 HA 0.03 0.19 0.80 -0.75 4.29 4.56 1x2wB1 GLU 92 HB2 0.23 -0.01 -0.03 -0.04 2.09 2.24 1x2wB1 GLU 92 HB3 -0.13 -0.09 0.03 -0.04 1.99 1.75 1x2wB1 GLU 92 HG2 0.11 -0.03 -0.42 -0.04 2.34 1.96 1x2wB1 GLU 92 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1x2wB1 GLU 93 H -0.06 0.13 0.14 -0.55 8.60 8.26 1x2wB1 GLU 93 HA -0.30 0.19 0.69 -0.75 4.29 4.12 1x2wB1 GLU 93 HB2 -0.20 0.05 0.06 -0.04 2.09 1.96 1x2wB1 GLU 93 HB3 -0.12 0.07 0.05 -0.04 1.99 1.94 1x2wB1 GLU 93 HG2 -0.09 -0.07 0.16 -0.04 2.34 2.31 1x2wB1 GLU 93 HG3 -0.13 -0.04 0.02 -0.04 2.34 2.16 1x2wB1 SER 94 H -0.14 0.09 0.11 -0.55 8.46 7.98 1x2wB1 SER 94 HA -0.03 0.17 0.66 -0.75 4.49 4.53 1x2wB1 SER 94 HB2 -0.20 -0.06 0.17 -0.04 3.95 3.82 1x2wB1 SER 94 HB3 -0.18 0.19 -0.17 -0.04 3.93 3.73 1x2wB1 TYR 95 H 0.01 0.12 0.20 -0.55 8.29 8.07 1x2wB1 TYR 95 HA -0.05 0.15 1.02 -0.75 4.56 4.93 1x2wB1 TYR 95 HB2 -0.55 -0.06 0.02 -0.04 3.06 2.43 1x2wB1 TYR 95 HB3 -0.38 0.11 -0.08 -0.04 2.98 2.59 1x2wB1 TYR 95 HD2 0.27 -0.04 -0.31 -0.04 7.15 7.04 1x2wB1 TYR 95 HE2 0.26 0.06 -0.14 -0.04 6.85 6.98 1x2wB1 CYS 96 H 0.08 0.87 0.38 -0.55 8.50 9.28 1x2wB1 CYS 96 HA -0.36 0.12 0.98 -0.75 4.58 4.56 1x2wB1 CYS 96 HB2 -0.31 0.06 0.07 -0.04 2.97 2.75 1x2wB1 CYS 96 HB3 -0.46 0.20 0.15 -0.04 2.97 2.82 1x2wB1 VAL 97 H -0.05 0.58 0.33 -0.55 8.24 8.55 1x2wB1 VAL 97 HA 0.21 0.28 1.04 -0.75 4.13 4.91 1x2wB1 VAL 97 HB -0.12 -0.08 0.14 -0.04 2.12 2.02 1x2wB1 VAL 97 HG13 -0.14 0.04 -0.02 -0.04 0.97 0.81 1x2wB1 VAL 97 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1x2wB1 TYR 98 H 0.13 0.59 0.37 -0.55 8.29 8.83 1x2wB1 TYR 98 HA 0.19 0.17 0.85 -0.75 4.56 5.01 1x2wB1 TYR 98 HB2 -0.14 0.18 -0.16 -0.04 3.06 2.91 1x2wB1 TYR 98 HB3 0.07 -0.05 -0.30 -0.04 2.98 2.66 1x2wB1 TYR 98 HD2 0.02 0.06 -0.29 -0.04 7.15 6.90 1x2wB1 TYR 98 HE2 0.06 0.09 -0.36 -0.04 6.85 6.59 1x2wB1 PHE 99 H -0.06 0.60 0.31 -0.55 8.34 8.64 1x2wB1 PHE 99 HA -0.05 0.21 0.84 -0.75 4.62 4.87 1x2wB1 PHE 99 HB2 0.17 0.12 0.05 -0.04 3.15 3.45 1x2wB1 PHE 99 HB3 0.17 -0.05 -0.21 -0.04 3.06 2.94 1x2wB1 PHE 99 HD2 0.20 0.07 -0.44 -0.04 7.28 7.07 1x2wB1 PHE 99 HE2 0.06 0.01 -0.22 -0.04 7.38 7.19 1x2wB1 PHE 99 HZ -0.15 0.02 -0.21 -0.04 7.32 6.95 1x2wB1 LYS 100 H 0.31 0.23 0.23 -0.55 8.42 8.63 1x2wB1 LYS 100 HA 0.29 0.25 1.14 -0.75 4.32 5.24 1x2wB1 LYS 100 HB2 0.23 0.05 0.14 -0.04 1.87 2.25 1x2wB1 LYS 100 HB3 0.26 0.01 0.04 -0.04 1.79 2.06 1x2wB1 LYS 100 HG2 0.18 0.05 0.18 -0.04 1.46 1.83 1x2wB1 LYS 100 HG3 0.18 -0.21 0.04 -0.04 1.46 1.44 1x2wB1 LYS 100 HD2 0.15 0.03 -0.01 -0.04 1.69 1.81 1x2wB1 LYS 100 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.74 1x2wB1 LYS 100 HE2 0.14 -0.03 -0.02 -0.04 2.99 3.04 1x2wB1 LYS 100 HE3 0.16 0.04 -0.02 -0.04 2.99 3.13 1x2wB1 SER 101 H 0.45 0.53 0.26 -0.55 8.46 9.16 1x2wB1 SER 101 HA 0.37 0.06 0.28 -0.75 4.49 4.45 1x2wB1 SER 101 HB2 0.48 -0.02 0.02 -0.04 3.95 4.39 1x2wB1 SER 101 HB3 0.46 -0.01 -0.05 -0.04 3.93 4.29 1x2wB1 THR 102 H 0.21 -0.03 -0.66 -0.55 8.28 7.25 1x2wB1 THR 102 HA -0.14 0.22 0.77 -0.75 4.39 4.49 1x2wB1 THR 102 HB 0.02 -0.00 0.01 -0.04 4.32 4.30 1x2wB1 THR 102 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.25 1x2wB1 ASN 103 H 0.12 0.50 0.14 -0.55 8.53 8.75 1x2wB1 ASN 103 HA -0.03 0.14 0.52 -0.75 4.76 4.64 1x2wB1 ASN 103 HB2 0.01 -0.06 0.13 -0.04 2.88 2.91 1x2wB1 ASN 103 HB3 0.01 0.14 -0.20 -0.04 2.79 2.70 1x2wB1 ASN 103 HD21 0.07 0.01 -0.04 -0.04 7.03 7.03 1x2wB1 ASN 103 HD22 0.04 0.06 -0.06 -0.04 7.74 7.73 1x2wB1 ASN 104 H -0.03 0.14 0.07 -0.55 8.53 8.17 1x2wB1 ASN 104 HA -0.05 0.25 0.66 -0.75 4.76 4.87 1x2wB1 ASN 104 HB2 -0.15 -0.02 0.10 -0.04 2.88 2.76 1x2wB1 ASN 104 HB3 -0.20 0.03 -0.10 -0.04 2.79 2.48 1x2wB1 ASN 104 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.91 1x2wB1 ASN 104 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 1x2wB1 LYS 105 H 0.11 0.06 -0.43 -0.55 8.42 7.61 1x2wB1 LYS 105 HA 0.14 0.08 0.61 -0.75 4.32 4.39 1x2wB1 LYS 105 HB2 0.10 -0.02 0.01 -0.04 1.87 1.93 1x2wB1 LYS 105 HB3 0.09 0.09 -0.02 -0.04 1.79 1.91 1x2wB1 LYS 105 HG2 0.03 0.03 -0.04 -0.04 1.46 1.43 1x2wB1 LYS 105 HG3 0.04 -0.12 -0.05 -0.04 1.46 1.29 1x2wB1 LYS 105 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1x2wB1 LYS 105 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 1x2wB1 LYS 105 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1x2wB1 LYS 105 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 1x2wB1 TRP 106 H 0.31 0.09 0.17 -0.55 7.97 7.99 1x2wB1 TRP 106 HA 0.10 0.21 0.66 -0.75 4.62 4.83 1x2wB1 TRP 106 HB2 0.09 -0.05 0.14 -0.04 3.23 3.37 1x2wB1 TRP 106 HB3 0.10 0.02 0.01 -0.04 3.23 3.32 1x2wB1 TRP 106 HD1 0.15 0.05 -0.26 -0.04 7.22 7.12 1x2wB1 TRP 106 HE1 0.30 -0.01 -0.04 -0.04 10.20 10.40 1x2wB1 TRP 106 HE3 0.09 -0.01 -0.03 -0.04 7.59 7.60 1x2wB1 TRP 106 HZ2 0.23 0.01 -0.01 -0.04 7.44 7.64 1x2wB1 TRP 106 HZ3 0.06 0.00 -0.02 -0.04 7.13 7.13 1x2wB1 TRP 106 HH2 0.09 0.03 0.00 -0.04 7.19 7.27 1x2wB1 ARG 107 H -0.05 0.66 0.43 -0.55 8.46 8.95 1x2wB1 ARG 107 HA 0.10 0.12 0.83 -0.75 4.34 4.64 1x2wB1 ARG 107 HB2 -1.15 0.02 -0.06 -0.04 1.90 0.67 1x2wB1 ARG 107 HB3 -0.11 -0.02 0.06 -0.04 1.80 1.70 1x2wB1 ARG 107 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.52 1x2wB1 ARG 107 HG3 -0.00 0.01 -0.63 -0.04 1.67 1.01 1x2wB1 ARG 107 HD2 -0.28 -0.03 -0.09 -0.04 3.22 2.78 1x2wB1 ARG 107 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1x2wB1 SER 108 H 0.25 0.16 0.16 -0.55 8.46 8.49 1x2wB1 SER 108 HA 0.34 0.34 1.10 -0.75 4.49 5.52 1x2wB1 SER 108 HB2 0.46 -0.08 -0.04 -0.04 3.95 4.25 1x2wB1 SER 108 HB3 0.37 0.02 -0.11 -0.04 3.93 4.17 1x2wB1 ARG 109 H 0.47 0.53 0.32 -0.55 8.46 9.22 1x2wB1 ARG 109 HA 0.34 0.06 0.59 -0.75 4.34 4.59 1x2wB1 ARG 109 HB2 0.00 0.09 -0.07 -0.04 1.90 1.88 1x2wB1 ARG 109 HB3 0.17 0.03 -0.14 -0.04 1.80 1.82 1x2wB1 ARG 109 HG2 0.25 0.18 -0.39 -0.04 1.67 1.67 1x2wB1 ARG 109 HG3 0.01 -0.13 0.04 -0.04 1.67 1.54 1x2wB1 ARG 109 HD2 -0.90 -0.01 -0.21 -0.04 3.22 2.05 1x2wB1 ARG 109 HD3 -0.30 0.04 -0.21 -0.04 3.22 2.70 1x2wB1 ALA 110 H -0.07 0.17 0.15 -0.55 8.40 8.10 1x2wB1 ALA 110 HA -0.67 0.12 0.62 -0.75 4.34 3.67 1x2wB1 ALA 110 HB3 -0.23 0.01 0.17 -0.04 1.41 1.32 1x2wB1 CYS 111 H -0.20 0.51 0.37 -0.55 8.50 8.64 1x2wB1 CYS 111 HA -0.12 0.16 0.42 -0.75 4.58 4.29 1x2wB1 CYS 111 HB2 -0.19 0.00 0.06 -0.04 2.97 2.80 1x2wB1 CYS 111 HB3 -0.23 -0.05 0.10 -0.04 2.97 2.74 1x2wB1 ARG 112 H -0.05 0.02 -0.18 -0.55 8.46 7.69 1x2wB1 ARG 112 HA 0.01 0.05 0.57 -0.75 4.34 4.21 1x2wB1 ARG 112 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 1x2wB1 ARG 112 HB3 -0.04 -0.07 0.12 -0.04 1.80 1.76 1x2wB1 ARG 112 HG2 -0.04 -0.13 0.02 -0.04 1.67 1.47 1x2wB1 ARG 112 HG3 -0.00 0.10 -0.34 -0.04 1.67 1.39 1x2wB1 ARG 112 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.21 1x2wB1 ARG 112 HD3 -0.03 -0.05 0.05 -0.04 3.22 3.15 1x2wB1 MET 113 H 0.10 0.18 -0.30 -0.55 8.47 7.90 1x2wB1 MET 113 HA 0.04 0.07 0.50 -0.75 4.52 4.37 1x2wB1 MET 113 HB2 0.08 0.18 0.05 -0.04 2.15 2.42 1x2wB1 MET 113 HB3 -0.03 0.04 0.11 -0.04 2.03 2.11 1x2wB1 MET 113 HG2 -0.00 0.04 0.03 -0.04 2.63 2.66 1x2wB1 MET 113 HG3 -0.00 -0.15 0.03 -0.04 2.56 2.40 1x2wB1 MET 113 HE3 -0.03 0.02 0.04 -0.04 2.10 2.09 1x2wB1 MET 114 H -0.03 0.08 0.11 -0.55 8.47 8.09 1x2wB1 MET 114 HA 0.17 0.35 0.71 -0.75 4.52 5.00 1x2wB1 MET 114 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.97 1x2wB1 MET 114 HB3 -0.04 -0.02 -0.19 -0.04 2.03 1.74 1x2wB1 MET 114 HG2 0.04 0.02 -0.40 -0.04 2.63 2.25 1x2wB1 MET 114 HG3 -0.01 -0.04 -0.09 -0.04 2.56 2.38 1x2wB1 MET 114 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1x2wB1 ALA 115 H -0.10 0.38 0.28 -0.55 8.40 8.42 1x2wB1 ALA 115 HA -0.46 0.02 0.50 -0.75 4.34 3.65 1x2wB1 ALA 115 HB3 -1.38 0.03 -0.11 -0.04 1.41 -0.09 1x2wB1 GLN 116 H -0.54 0.29 0.31 -0.55 8.47 7.99 1x2wB1 GLN 116 HA -0.14 0.16 0.46 -0.75 4.36 4.09 1x2wB1 GLN 116 HB2 -1.24 0.05 0.11 -0.04 2.15 1.03 1x2wB1 GLN 116 HB3 -0.50 0.23 0.29 -0.04 2.02 2.00 1x2wB1 GLN 116 HG2 -0.43 0.18 0.09 -0.04 2.40 2.21 1x2wB1 GLN 116 HG3 -0.55 -0.13 0.16 -0.04 2.39 1.83 1x2wB1 GLN 116 HE21 -0.40 0.05 0.02 -0.04 6.97 6.60 1x2wB1 GLN 116 HE22 -0.37 -0.05 0.07 -0.04 7.69 7.30 1x2wB1 PHE 117 H -0.15 0.46 0.31 -0.55 8.34 8.41 1x2wB1 PHE 117 HA 0.28 -0.04 0.61 -0.75 4.62 4.72 1x2wB1 PHE 117 HB2 0.20 0.05 0.07 -0.04 3.15 3.43 1x2wB1 PHE 117 HB3 0.27 0.08 -0.13 -0.04 3.06 3.24 1x2wB1 PHE 117 HD2 0.04 0.06 -0.35 -0.04 7.28 7.00 1x2wB1 PHE 117 HE2 -0.21 0.19 -0.12 -0.04 7.38 7.21 1x2wB1 PHE 117 HZ -0.97 -0.01 -0.10 -0.04 7.32 6.21 1x2wB1 VAL 118 H 0.42 0.35 0.21 -0.55 8.24 8.68 1x2wB1 VAL 118 HA 0.22 0.24 0.99 -0.75 4.13 4.83 1x2wB1 VAL 118 HB 0.34 -0.04 0.08 -0.04 2.12 2.46 1x2wB1 VAL 118 HG13 0.25 0.01 -0.19 -0.04 0.97 1.01 1x2wB1 VAL 118 HG23 0.11 -0.01 -0.17 -0.04 0.95 0.84 1x2wB1 CYS 119 H 0.27 0.82 0.35 -0.55 8.50 9.38 1x2wB1 CYS 119 HA 0.32 0.17 0.95 -0.75 4.58 5.26 1x2wB1 CYS 119 HB2 0.28 0.03 0.06 -0.04 2.97 3.29 1x2wB1 CYS 119 HB3 0.48 0.02 0.06 -0.04 2.97 3.49 1x2wB1 GLU 120 H 0.36 0.54 0.33 -0.55 8.60 9.29 1x2wB1 GLU 120 HA 0.35 0.37 0.93 -0.75 4.29 5.18 1x2wB1 GLU 120 HB2 0.17 -0.03 -0.21 -0.04 2.09 1.98 1x2wB1 GLU 120 HB3 0.15 0.00 -0.17 -0.04 1.99 1.93 1x2wB1 GLU 120 HG2 -0.06 0.03 -0.33 -0.04 2.34 1.94 1x2wB1 GLU 120 HG3 -0.68 0.05 -0.03 -0.04 2.34 1.64 1x2wB1 PHE 121 H -0.31 0.47 0.34 -0.55 8.34 8.30 1x2wB1 PHE 121 HA 0.02 0.20 0.64 -0.75 4.62 4.73 1x2wB1 PHE 121 HB2 -0.19 0.13 0.01 -0.04 3.15 3.06 1x2wB1 PHE 121 HB3 -0.19 0.01 -0.31 -0.04 3.06 2.53 1x2wB1 PHE 121 HD2 -0.82 0.15 -0.28 -0.04 7.28 6.29 1x2wB1 PHE 121 HE2 -1.59 0.03 -0.13 -0.04 7.38 5.64 1x2wB1 PHE 121 HZ -0.74 -0.03 -0.04 -0.04 7.32 6.46 1x2wB1 GLN 122 H 0.20 0.18 0.16 -0.55 8.47 8.46 1x2wB1 GLN 122 HA -0.19 0.13 0.77 -0.75 4.36 4.31 1x2wB1 GLN 122 HB2 0.17 -0.02 0.10 -0.04 2.15 2.36 1x2wB1 GLN 122 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 1x2wB1 GLN 122 HG2 -0.10 0.10 -0.10 -0.04 2.40 2.26 1x2wB1 GLN 122 HG3 -0.30 0.00 0.13 -0.04 2.39 2.18 1x2wB1 GLN 122 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1x2wB1 GLN 122 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 1x2wB1 ALA 123 H -0.32 0.37 0.26 -0.55 8.40 8.17 1x2wB1 ALA 123 HA -0.13 0.02 0.21 -0.75 4.34 3.69 1x2wB1 ALA 123 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.30