============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 24 1.000 43.297 51.851 50.709 -99.200 -91.000 PHE 36 1.000 40.921 39.105 63.386 -99.200 -91.000 TYR 39 0.840 42.619 29.540 60.302 -99.200 -91.000 HIS 53 0.900 39.286 21.030 58.436 -99.200 -91.000 HIS 56 0.900 39.266 20.131 69.015 -99.200 -91.000 TYR 64 0.840 23.721 32.181 69.775 -99.200 -91.000 PHE 70 1.000 35.185 31.090 63.816 -99.200 -91.000 HIS 79 0.900 45.993 45.236 74.393 -99.200 -91.000 TYR 88 0.840 51.957 49.041 59.253 -99.200 -91.000 TYR 96 0.840 36.878 43.605 63.067 -99.200 -91.000 TYR 103 0.840 30.432 32.269 56.954 -99.200 -91.000 HIS 109 0.900 18.121 27.123 57.850 -99.200 -91.000 TRP 119 1.040 25.139 36.443 71.797 -99.200 -91.000 TRP6 119 1.020 27.048 35.420 70.835 -99.200 -91.000 PHE 125 1.000 31.454 45.784 66.085 -99.200 -91.000 TRP 135 1.040 35.321 53.406 54.243 -99.200 -91.000 TRP6 135 1.020 33.313 53.977 53.129 -99.200 -91.000 TYR 161 0.840 30.982 27.139 59.779 -99.200 -91.000 TYR 175 0.840 29.294 38.325 54.743 -99.200 -91.000 TRP 183 1.040 24.913 44.125 62.131 -99.200 -91.000 TRP6 183 1.020 27.071 43.333 62.696 -99.200 -91.000 TRP 187 1.040 28.328 46.870 56.085 -99.200 -91.000 TRP6 187 1.020 29.053 44.660 55.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w2gB1 MET 1 HA -0.01 -0.13 0.27 -0.75 4.52 3.90 1w2gB1 MET 1 HB2 -0.07 0.39 0.26 -0.04 2.15 2.69 1w2gB1 MET 1 HB3 -0.12 -0.19 0.10 -0.04 2.03 1.79 1w2gB1 MET 1 HG2 0.03 -0.02 0.06 -0.04 2.63 2.65 1w2gB1 MET 1 HG3 -0.02 0.01 -0.01 -0.04 2.56 2.50 1w2gB1 MET 1 HE3 -0.11 -0.03 -0.25 -0.04 2.10 1.67 1w2gB1 LEU 2 H -0.02 0.09 0.19 -0.55 8.37 8.08 1w2gB1 LEU 2 HA -0.06 0.25 1.00 -0.75 4.35 4.79 1w2gB1 LEU 2 HB2 -0.05 0.09 0.04 -0.04 1.64 1.69 1w2gB1 LEU 2 HB3 -0.06 -0.16 0.25 -0.04 1.64 1.63 1w2gB1 LEU 2 HG -0.18 -0.11 -0.21 -0.04 1.64 1.10 1w2gB1 LEU 2 HD13 -0.13 0.04 -0.05 -0.04 0.93 0.75 1w2gB1 LEU 2 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.55 1w2gB1 ILE 3 H -0.06 0.95 0.40 -0.55 8.25 9.00 1w2gB1 ILE 3 HA 0.05 0.23 1.11 -0.75 4.18 4.83 1w2gB1 ILE 3 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1w2gB1 ILE 3 HG12 0.22 0.03 -0.18 -0.04 1.49 1.52 1w2gB1 ILE 3 HG13 0.02 0.01 -0.50 -0.04 1.21 0.70 1w2gB1 ILE 3 HG23 0.06 -0.03 -0.27 -0.04 0.93 0.65 1w2gB1 ILE 3 HD13 0.05 0.00 -0.19 -0.04 0.88 0.70 1w2gB1 ALA 4 H -0.03 0.73 0.33 -0.55 8.40 8.89 1w2gB1 ALA 4 HA -0.03 0.19 1.02 -0.75 4.34 4.76 1w2gB1 ALA 4 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 1w2gB1 ILE 5 H 0.02 0.84 0.37 -0.55 8.25 8.93 1w2gB1 ILE 5 HA -0.01 0.21 0.87 -0.75 4.18 4.49 1w2gB1 ILE 5 HB 0.02 -0.09 0.20 -0.04 1.89 1.98 1w2gB1 ILE 5 HG12 0.01 0.08 -0.11 -0.04 1.49 1.43 1w2gB1 ILE 5 HG13 0.01 -0.03 -0.13 -0.04 1.21 1.02 1w2gB1 ILE 5 HG23 0.01 0.00 -0.08 -0.04 0.93 0.81 1w2gB1 ILE 5 HD13 0.01 0.02 -0.22 -0.04 0.88 0.64 1w2gB1 GLU 6 H -0.02 0.85 0.34 -0.55 8.60 9.23 1w2gB1 GLU 6 HA 0.06 0.11 0.92 -0.75 4.29 4.62 1w2gB1 GLU 6 HB2 0.01 0.06 -0.15 -0.04 2.09 1.97 1w2gB1 GLU 6 HB3 -0.20 -0.07 -0.04 -0.04 1.99 1.64 1w2gB1 GLU 6 HG2 -0.02 0.08 -0.51 -0.04 2.34 1.84 1w2gB1 GLU 6 HG3 0.14 0.04 -0.21 -0.04 2.34 2.26 1w2gB1 GLY 7 H -0.07 0.20 0.15 -0.55 8.43 8.16 1w2gB1 GLY 7 HA2 -0.33 0.02 0.32 -0.51 4.01 3.51 1w2gB1 GLY 7 HA3 -0.06 0.19 0.57 -0.51 4.01 4.20 1w2gB1 VAL 8 H 0.08 0.15 0.11 -0.55 8.24 8.03 1w2gB1 VAL 8 HA 0.29 0.09 0.49 -0.75 4.13 4.25 1w2gB1 VAL 8 HB 0.10 0.00 0.13 -0.04 2.12 2.31 1w2gB1 VAL 8 HG13 0.06 0.03 0.03 -0.04 0.97 1.05 1w2gB1 VAL 8 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1w2gB1 ASP 9 H 0.24 0.12 0.12 -0.55 8.40 8.33 1w2gB1 ASP 9 HA 0.12 0.02 0.46 -0.75 4.63 4.48 1w2gB1 ASP 9 HB2 0.14 0.04 0.10 -0.04 2.71 2.94 1w2gB1 ASP 9 HB3 0.10 0.06 0.01 -0.04 2.70 2.82 1w2gB1 GLY 10 H 0.07 0.09 0.19 -0.55 8.43 8.23 1w2gB1 GLY 10 HA2 0.05 -0.00 0.33 -0.51 4.01 3.88 1w2gB1 GLY 10 HA3 0.05 0.36 0.62 -0.51 4.01 4.54 1w2gB1 ALA 11 H 0.06 0.33 -0.17 -0.55 8.40 8.08 1w2gB1 ALA 11 HA 0.03 0.09 0.37 -0.75 4.34 4.08 1w2gB1 ALA 11 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 1w2gB1 GLY 12 H 0.03 -0.05 -0.31 -0.55 8.43 7.56 1w2gB1 GLY 12 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1w2gB1 GLY 12 HA3 0.01 0.21 0.52 -0.51 4.01 4.24 1w2gB1 LYS 13 H 0.03 0.04 -0.04 -0.55 8.42 7.90 1w2gB1 LYS 13 HA 0.01 0.19 0.32 -0.75 4.32 4.08 1w2gB1 LYS 13 HB2 0.04 -0.04 0.00 -0.04 1.87 1.83 1w2gB1 LYS 13 HB3 0.03 0.07 -0.10 -0.04 1.79 1.74 1w2gB1 LYS 13 HG2 0.01 0.12 -0.23 -0.04 1.46 1.33 1w2gB1 LYS 13 HG3 0.04 -0.10 -0.17 -0.04 1.46 1.18 1w2gB1 LYS 13 HD2 0.05 0.10 -0.30 -0.04 1.69 1.50 1w2gB1 LYS 13 HD3 0.05 -0.05 -0.48 -0.04 1.68 1.16 1w2gB1 LYS 13 HE2 0.06 -0.04 -0.09 -0.04 2.99 2.87 1w2gB1 LYS 13 HE3 0.09 0.04 -0.09 -0.04 2.99 3.00 1w2gB1 ARG 14 H 0.02 0.05 -0.12 -0.55 8.46 7.86 1w2gB1 ARG 14 HA 0.01 0.11 0.33 -0.75 4.34 4.04 1w2gB1 ARG 14 HB2 0.01 -0.06 0.03 -0.04 1.90 1.85 1w2gB1 ARG 14 HB3 0.01 0.09 -0.04 -0.04 1.80 1.82 1w2gB1 ARG 14 HG2 0.02 0.05 0.01 -0.04 1.67 1.70 1w2gB1 ARG 14 HG3 0.03 -0.10 0.04 -0.04 1.67 1.60 1w2gB1 ARG 14 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1w2gB1 ARG 14 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1w2gB1 THR 15 H 0.01 0.06 -0.31 -0.55 8.28 7.49 1w2gB1 THR 15 HA -0.00 0.05 0.33 -0.75 4.39 4.01 1w2gB1 THR 15 HB 0.00 0.17 0.10 -0.04 4.32 4.55 1w2gB1 THR 15 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1w2gB1 LEU 16 H -0.00 0.34 -0.19 -0.55 8.37 7.98 1w2gB1 LEU 16 HA -0.02 0.03 0.31 -0.75 4.35 3.92 1w2gB1 LEU 16 HB2 -0.01 0.05 0.06 -0.04 1.64 1.69 1w2gB1 LEU 16 HB3 -0.00 0.08 0.05 -0.04 1.64 1.72 1w2gB1 LEU 16 HG -0.02 -0.00 -0.23 -0.04 1.64 1.34 1w2gB1 LEU 16 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1w2gB1 LEU 16 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1w2gB1 VAL 17 H 0.00 0.51 -0.30 -0.55 8.24 7.91 1w2gB1 VAL 17 HA 0.01 0.02 0.31 -0.75 4.13 3.73 1w2gB1 VAL 17 HB 0.00 0.12 0.15 -0.04 2.12 2.35 1w2gB1 VAL 17 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.71 1w2gB1 VAL 17 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 1w2gB1 GLU 18 H -0.00 0.62 -0.04 -0.55 8.60 8.64 1w2gB1 GLU 18 HA 0.00 0.02 0.39 -0.75 4.29 3.95 1w2gB1 GLU 18 HB2 -0.00 0.09 0.20 -0.04 2.09 2.33 1w2gB1 GLU 18 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1w2gB1 LYS 19 H -0.01 0.71 0.03 -0.55 8.42 8.59 1w2gB1 LYS 19 HA -0.03 -0.01 0.39 -0.75 4.32 3.91 1w2gB1 LYS 19 HB2 -0.04 0.09 0.06 -0.04 1.87 1.94 1w2gB1 LYS 19 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.68 1w2gB1 LYS 19 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 1w2gB1 LYS 19 HG3 -0.02 0.10 0.05 -0.04 1.46 1.55 1w2gB1 LEU 20 H -0.03 0.59 -0.37 -0.55 8.37 8.01 1w2gB1 LEU 20 HA -0.19 -0.02 0.43 -0.75 4.35 3.82 1w2gB1 LEU 20 HB2 -0.05 0.07 0.04 -0.04 1.64 1.67 1w2gB1 LEU 20 HB3 0.04 0.09 0.05 -0.04 1.64 1.77 1w2gB1 LEU 20 HG 0.16 0.02 -0.20 -0.04 1.64 1.58 1w2gB1 LEU 20 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.38 1w2gB1 LEU 20 HD23 0.08 -0.01 -0.17 -0.04 0.89 0.75 1w2gB1 SER 21 H 0.03 0.59 -0.11 -0.55 8.46 8.42 1w2gB1 SER 21 HA 0.19 0.03 0.33 -0.75 4.49 4.29 1w2gB1 SER 21 HB2 0.03 0.10 0.18 -0.04 3.95 4.21 1w2gB1 SER 21 HB3 0.04 -0.05 -0.02 -0.04 3.93 3.86 1w2gB1 GLY 22 H 0.00 0.54 -0.13 -0.55 8.43 8.30 1w2gB1 GLY 22 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 1w2gB1 GLY 22 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1w2gB1 ALA 23 H -0.08 0.49 -0.16 -0.55 8.40 8.10 1w2gB1 ALA 23 HA -0.07 -0.04 0.32 -0.75 4.34 3.79 1w2gB1 ALA 23 HB3 -0.23 0.01 -0.06 -0.04 1.41 1.08 1w2gB1 PHE 24 H 0.00 0.48 -0.39 -0.55 8.34 7.88 1w2gB1 PHE 24 HA -0.01 0.06 0.48 -0.75 4.62 4.39 1w2gB1 PHE 24 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 1w2gB1 PHE 24 HB3 0.00 0.01 -0.13 -0.04 3.06 2.89 1w2gB1 PHE 24 HD2 -0.02 -0.00 -0.14 -0.04 7.28 7.08 1w2gB1 PHE 24 HE2 -0.05 0.03 -0.11 -0.04 7.38 7.22 1w2gB1 PHE 24 HZ -0.10 -0.03 -0.13 -0.04 7.32 7.02 1w2gB1 ARG 25 H 0.12 0.50 -0.03 -0.55 8.46 8.49 1w2gB1 ARG 25 HA 0.08 0.32 0.53 -0.75 4.34 4.52 1w2gB1 ARG 25 HB2 0.05 0.07 0.22 -0.04 1.90 2.19 1w2gB1 ARG 25 HB3 0.05 -0.10 0.03 -0.04 1.80 1.73 1w2gB1 ARG 25 HG2 0.07 -0.05 0.10 -0.04 1.67 1.74 1w2gB1 ARG 25 HG3 0.09 0.09 0.09 -0.04 1.67 1.91 1w2gB1 ARG 25 HD2 0.05 -0.02 -0.19 -0.04 3.22 3.01 1w2gB1 ARG 25 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.15 1w2gB1 ALA 26 H 0.03 0.63 -0.06 -0.55 8.40 8.46 1w2gB1 ALA 26 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1w2gB1 ALA 26 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 1w2gB1 ALA 27 H 0.05 0.26 -0.64 -0.55 8.40 7.52 1w2gB1 ALA 27 HA 0.02 0.03 0.55 -0.75 4.34 4.19 1w2gB1 ALA 27 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1w2gB1 GLY 28 H 0.04 0.46 -0.68 -0.55 8.43 7.71 1w2gB1 GLY 28 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1w2gB1 GLY 28 HA3 0.03 0.03 0.53 -0.51 4.01 4.09 1w2gB1 ARG 29 H 0.08 0.58 0.01 -0.55 8.46 8.58 1w2gB1 ARG 29 HA 0.03 0.13 0.96 -0.75 4.34 4.70 1w2gB1 ARG 29 HB2 0.11 0.08 -0.02 -0.04 1.90 2.03 1w2gB1 ARG 29 HB3 -0.02 -0.00 -0.09 -0.04 1.80 1.64 1w2gB1 ARG 29 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1w2gB1 ARG 29 HG3 0.06 0.06 -0.24 -0.04 1.67 1.52 1w2gB1 ARG 29 HD2 -0.07 0.01 -0.10 -0.04 3.22 3.01 1w2gB1 ARG 29 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1w2gB1 SER 30 H 0.03 0.12 0.20 -0.55 8.46 8.27 1w2gB1 SER 30 HA 0.09 0.09 0.61 -0.75 4.49 4.52 1w2gB1 SER 30 HB2 0.12 0.07 0.12 -0.04 3.95 4.22 1w2gB1 SER 30 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 1w2gB1 VAL 31 H 0.15 0.18 0.22 -0.55 8.24 8.24 1w2gB1 VAL 31 HA 0.01 0.40 1.08 -0.75 4.13 4.86 1w2gB1 VAL 31 HB 0.04 -0.07 0.04 -0.04 2.12 2.09 1w2gB1 VAL 31 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 1w2gB1 VAL 31 HG23 0.05 0.05 -0.32 -0.04 0.95 0.69 1w2gB1 ALA 32 H -0.20 0.69 0.36 -0.55 8.40 8.70 1w2gB1 ALA 32 HA -0.41 0.08 0.81 -0.75 4.34 4.07 1w2gB1 ALA 32 HB3 -1.18 0.03 -0.01 -0.04 1.41 0.21 1w2gB1 THR 33 H -0.17 0.17 0.19 -0.55 8.28 7.92 1w2gB1 THR 33 HA -0.11 0.36 1.20 -0.75 4.39 5.08 1w2gB1 THR 33 HB -0.06 -0.00 0.05 -0.04 4.32 4.27 1w2gB1 THR 33 HG23 -0.05 -0.02 -0.18 -0.04 1.22 0.94 1w2gB1 LEU 34 H -0.10 0.62 0.38 -0.55 8.37 8.72 1w2gB1 LEU 34 HA -0.17 0.08 0.73 -0.75 4.35 4.24 1w2gB1 LEU 34 HB2 -0.14 0.09 -0.20 -0.04 1.64 1.35 1w2gB1 LEU 34 HB3 -0.14 -0.00 -0.03 -0.04 1.64 1.43 1w2gB1 LEU 34 HG -0.74 -0.01 -0.31 -0.04 1.64 0.54 1w2gB1 LEU 34 HD13 -0.25 -0.03 0.04 -0.04 0.93 0.65 1w2gB1 LEU 34 HD23 -0.10 -0.00 -0.12 -0.04 0.89 0.63 1w2gB1 ALA 35 H -0.22 0.19 0.15 -0.55 8.40 7.97 1w2gB1 ALA 35 HA -0.10 0.16 1.11 -0.75 4.34 4.76 1w2gB1 ALA 35 HB3 -0.08 0.00 0.05 -0.04 1.41 1.34 1w2gB1 PHE 36 H 0.07 0.78 0.32 -0.55 8.34 8.96 1w2gB1 PHE 36 HA -0.09 -0.05 0.56 -0.75 4.62 4.28 1w2gB1 PHE 36 HB2 0.02 0.19 -0.06 -0.04 3.15 3.27 1w2gB1 PHE 36 HB3 -0.02 -0.10 -0.10 -0.04 3.06 2.80 1w2gB1 PHE 36 HD2 0.07 0.07 -0.08 -0.04 7.28 7.30 1w2gB1 PHE 36 HE2 0.07 0.04 -0.14 -0.04 7.38 7.30 1w2gB1 PHE 36 HZ 0.09 0.05 -0.09 -0.04 7.32 7.33 1w2gB1 PRO 37 HA 0.19 0.04 0.32 -0.51 4.44 4.49 1w2gB1 PRO 37 HB2 -0.45 0.00 -0.09 -0.04 2.28 1.71 1w2gB1 PRO 37 HB3 0.22 -0.02 0.03 -0.04 2.02 2.20 1w2gB1 PRO 37 HG2 0.25 0.04 0.04 -0.04 2.03 2.32 1w2gB1 PRO 37 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 1w2gB1 PRO 37 HD2 -0.38 0.05 0.18 -0.04 3.68 3.49 1w2gB1 PRO 37 HD3 -0.14 0.16 0.47 -0.04 3.65 4.11 1w2gB1 ARG 38 H 0.08 0.09 0.03 -0.55 8.46 8.11 1w2gB1 ARG 38 HA -0.20 0.33 0.64 -0.75 4.34 4.36 1w2gB1 ARG 38 HB2 0.03 -0.11 0.10 -0.04 1.90 1.87 1w2gB1 ARG 38 HB3 -0.06 0.05 0.08 -0.04 1.80 1.82 1w2gB1 ARG 38 HG2 -0.45 0.19 -0.00 -0.04 1.67 1.37 1w2gB1 ARG 38 HG3 -0.19 -0.12 -0.02 -0.04 1.67 1.29 1w2gB1 ARG 38 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 1w2gB1 ARG 38 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.06 1w2gB1 TYR 39 H -0.36 0.50 -0.01 -0.55 8.29 7.86 1w2gB1 TYR 39 HA 0.04 -0.09 0.29 -0.75 4.56 4.05 1w2gB1 TYR 39 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 1w2gB1 TYR 39 HB3 0.03 0.01 0.00 -0.04 2.98 2.98 1w2gB1 TYR 39 HD2 0.05 -0.04 -0.12 -0.04 7.15 7.00 1w2gB1 TYR 39 HE2 0.08 -0.00 -0.02 -0.04 6.85 6.87 1w2gB1 GLY 40 H 0.15 0.08 0.17 -0.55 8.43 8.28 1w2gB1 GLY 40 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 1w2gB1 GLY 40 HA3 0.07 0.16 0.45 -0.51 4.01 4.17 1w2gB1 GLN 41 H 0.06 0.47 -0.52 -0.55 8.47 7.93 1w2gB1 GLN 41 HA 0.03 0.20 0.89 -0.75 4.36 4.73 1w2gB1 GLN 41 HB2 0.00 0.01 -0.01 -0.04 2.15 2.12 1w2gB1 GLN 41 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 1w2gB1 GLN 41 HG2 0.01 0.14 -0.25 -0.04 2.40 2.26 1w2gB1 GLN 41 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 1w2gB1 GLN 41 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1w2gB1 GLN 41 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 1w2gB1 SER 42 H 0.07 0.09 -0.00 -0.55 8.46 8.07 1w2gB1 SER 42 HA 0.05 0.19 0.71 -0.75 4.49 4.67 1w2gB1 SER 42 HB2 0.07 0.30 -0.06 -0.04 3.95 4.22 1w2gB1 SER 42 HB3 0.08 0.01 0.02 -0.04 3.93 4.00 1w2gB1 VAL 43 H 0.03 0.30 0.14 -0.55 8.24 8.15 1w2gB1 VAL 43 HA 0.03 0.11 0.49 -0.75 4.13 4.00 1w2gB1 VAL 43 HB 0.00 0.02 0.09 -0.04 2.12 2.20 1w2gB1 VAL 43 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1w2gB1 VAL 43 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1w2gB1 ALA 44 H 0.02 0.15 -0.08 -0.55 8.40 7.94 1w2gB1 ALA 44 HA -0.04 0.09 0.36 -0.75 4.34 4.00 1w2gB1 ALA 44 HB3 -0.00 0.05 0.02 -0.04 1.41 1.43 1w2gB1 ALA 45 H 0.06 0.08 -0.45 -0.55 8.40 7.54 1w2gB1 ALA 45 HA 0.10 0.09 0.37 -0.75 4.34 4.15 1w2gB1 ALA 45 HB3 0.13 0.04 -0.14 -0.04 1.41 1.40 1w2gB1 ASP 46 H 0.10 0.47 -0.12 -0.55 8.40 8.30 1w2gB1 ASP 46 HA 0.14 0.04 0.43 -0.75 4.63 4.49 1w2gB1 ASP 46 HB2 0.05 0.07 0.19 -0.04 2.71 2.98 1w2gB1 ASP 46 HB3 0.06 0.03 0.03 -0.04 2.70 2.77 1w2gB1 ILE 47 H 0.00 0.68 -0.09 -0.55 8.25 8.30 1w2gB1 ILE 47 HA 0.01 0.03 0.41 -0.75 4.18 3.87 1w2gB1 ILE 47 HB -0.11 0.07 0.09 -0.04 1.89 1.91 1w2gB1 ILE 47 HG12 -0.23 -0.03 0.01 -0.04 1.49 1.20 1w2gB1 ILE 47 HG13 -0.06 0.09 0.07 -0.04 1.21 1.26 1w2gB1 ILE 47 HG23 -0.42 -0.01 -0.13 -0.04 0.93 0.32 1w2gB1 ILE 47 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1w2gB1 ALA 48 H -0.05 0.41 -0.33 -0.55 8.40 7.88 1w2gB1 ALA 48 HA -0.15 0.01 0.36 -0.75 4.34 3.80 1w2gB1 ALA 48 HB3 -0.39 0.04 0.08 -0.04 1.41 1.09 1w2gB1 ALA 49 H 0.12 0.50 -0.19 -0.55 8.40 8.28 1w2gB1 ALA 49 HA 0.07 0.00 0.44 -0.75 4.34 4.10 1w2gB1 ALA 49 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1w2gB1 GLU 50 H 0.09 0.54 -0.14 -0.55 8.60 8.55 1w2gB1 GLU 50 HA 0.13 0.08 0.44 -0.75 4.29 4.19 1w2gB1 GLU 50 HB2 0.29 0.07 0.09 -0.04 2.09 2.50 1w2gB1 GLU 50 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 1w2gB1 GLU 50 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1w2gB1 GLU 50 HG3 0.08 0.19 0.12 -0.04 2.34 2.68 1w2gB1 ALA 51 H 0.11 0.52 -0.29 -0.55 8.40 8.21 1w2gB1 ALA 51 HA 0.07 0.29 0.43 -0.75 4.34 4.37 1w2gB1 ALA 51 HB3 0.05 -0.00 0.05 -0.04 1.41 1.46 1w2gB1 LEU 52 H -0.07 0.42 -0.31 -0.55 8.37 7.86 1w2gB1 LEU 52 HA -0.17 0.04 0.53 -0.75 4.35 4.00 1w2gB1 LEU 52 HB2 -0.26 0.28 0.18 -0.04 1.64 1.80 1w2gB1 LEU 52 HB3 -0.36 -0.28 0.21 -0.04 1.64 1.17 1w2gB1 LEU 52 HG -0.20 0.32 0.10 -0.04 1.64 1.82 1w2gB1 LEU 52 HD13 -0.35 -0.04 0.02 -0.04 0.93 0.52 1w2gB1 LEU 52 HD23 -0.70 -0.04 0.01 -0.04 0.89 0.13 1w2gB1 HIS 53 H -0.01 0.32 -0.77 -0.55 8.41 7.40 1w2gB1 HIS 53 HA -0.03 0.13 0.87 -0.75 4.63 4.86 1w2gB1 HIS 53 HB2 -0.05 0.08 0.15 -0.04 3.26 3.40 1w2gB1 HIS 53 HB3 -0.04 -0.02 0.18 -0.04 3.20 3.28 1w2gB1 HIS 53 HD2 -0.02 0.05 -0.12 -0.04 6.97 6.83 1w2gB1 HIS 53 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.55 1w2gB1 GLY 54 H -0.01 0.38 -0.33 -0.55 8.43 7.92 1w2gB1 GLY 54 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 1w2gB1 GLY 54 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 1w2gB1 GLU 55 H -0.03 0.38 -0.09 -0.55 8.60 8.31 1w2gB1 GLU 55 HA -0.13 0.11 0.63 -0.75 4.29 4.14 1w2gB1 GLU 55 HB2 -0.38 -0.02 -0.26 -0.04 2.09 1.39 1w2gB1 GLU 55 HB3 -0.59 -0.14 0.07 -0.04 1.99 1.29 1w2gB1 GLU 55 HG2 -0.11 0.02 -0.09 -0.04 2.34 2.12 1w2gB1 GLU 55 HG3 -0.07 0.15 -0.03 -0.04 2.34 2.35 1w2gB1 HIS 56 H -0.31 0.12 0.13 -0.55 8.41 7.80 1w2gB1 HIS 56 HA -0.00 0.01 0.33 -0.75 4.63 4.22 1w2gB1 HIS 56 HB2 -0.01 0.16 0.04 -0.04 3.26 3.41 1w2gB1 HIS 56 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.25 1w2gB1 HIS 56 HD2 -0.01 0.11 -0.20 -0.04 6.97 6.82 1w2gB1 HIS 56 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 1w2gB1 GLY 57 H 0.01 0.09 -0.05 -0.55 8.43 7.93 1w2gB1 GLY 57 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 1w2gB1 GLY 57 HA3 0.03 -0.04 0.35 -0.51 4.01 3.84 1w2gB1 ASP 58 H 0.02 0.12 0.17 -0.55 8.40 8.16 1w2gB1 ASP 58 HA 0.02 0.17 0.59 -0.75 4.63 4.66 1w2gB1 ASP 58 HB2 0.01 -0.01 0.16 -0.04 2.71 2.84 1w2gB1 ASP 58 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1w2gB1 LEU 59 H 0.04 0.55 -0.34 -0.55 8.37 8.07 1w2gB1 LEU 59 HA 0.02 -0.02 0.35 -0.75 4.35 3.94 1w2gB1 LEU 59 HB2 0.06 0.34 0.19 -0.04 1.64 2.19 1w2gB1 LEU 59 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1w2gB1 LEU 59 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1w2gB1 LEU 59 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 1w2gB1 LEU 59 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.65 1w2gB1 ALA 60 H 0.03 0.29 -0.13 -0.55 8.40 8.04 1w2gB1 ALA 60 HA 0.03 0.03 0.31 -0.75 4.34 3.95 1w2gB1 ALA 60 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1w2gB1 SER 61 H 0.03 0.24 -0.58 -0.55 8.46 7.60 1w2gB1 SER 61 HA 0.05 0.06 0.40 -0.75 4.49 4.24 1w2gB1 SER 61 HB2 0.03 -0.04 0.09 -0.04 3.95 3.98 1w2gB1 SER 61 HB3 0.03 -0.03 0.07 -0.04 3.93 3.95 1w2gB1 SER 62 H 0.03 0.48 -0.24 -0.55 8.46 8.19 1w2gB1 SER 62 HA 0.04 0.12 0.84 -0.75 4.49 4.74 1w2gB1 SER 62 HB2 0.01 0.08 0.07 -0.04 3.95 4.07 1w2gB1 SER 62 HB3 0.02 0.16 0.21 -0.04 3.93 4.29 1w2gB1 VAL 63 H 0.06 0.25 0.17 -0.55 8.24 8.17 1w2gB1 VAL 63 HA 0.06 0.15 0.41 -0.75 4.13 4.00 1w2gB1 VAL 63 HB 0.08 -0.06 0.14 -0.04 2.12 2.24 1w2gB1 VAL 63 HG13 -0.13 0.02 -0.05 -0.04 0.97 0.77 1w2gB1 VAL 63 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 1w2gB1 TYR 64 H 0.20 0.14 -0.04 -0.55 8.29 8.04 1w2gB1 TYR 64 HA -0.25 0.09 0.45 -0.75 4.56 4.09 1w2gB1 TYR 64 HB2 -0.25 0.01 0.05 -0.04 3.06 2.83 1w2gB1 TYR 64 HB3 -0.46 0.06 -0.02 -0.04 2.98 2.51 1w2gB1 TYR 64 HD2 -1.22 -0.02 0.01 -0.04 7.15 5.87 1w2gB1 TYR 64 HE2 -0.90 0.03 -0.04 -0.04 6.85 5.91 1w2gB1 ALA 65 H 0.05 0.12 -0.41 -0.55 8.40 7.62 1w2gB1 ALA 65 HA 0.05 0.08 0.46 -0.75 4.34 4.18 1w2gB1 ALA 65 HB3 0.01 0.07 0.07 -0.04 1.41 1.53 1w2gB1 MET 66 H 0.04 0.51 -0.13 -0.55 8.47 8.34 1w2gB1 MET 66 HA -0.15 0.02 0.39 -0.75 4.52 4.03 1w2gB1 MET 66 HB2 0.15 0.13 0.13 -0.04 2.15 2.52 1w2gB1 MET 66 HB3 0.15 -0.07 -0.02 -0.04 2.03 2.05 1w2gB1 MET 66 HG2 0.05 0.26 0.05 -0.04 2.63 2.94 1w2gB1 MET 66 HG3 0.13 0.03 0.01 -0.04 2.56 2.69 1w2gB1 MET 66 HE3 -0.24 0.03 0.02 -0.04 2.10 1.87 1w2gB1 ALA 67 H 0.09 0.49 -0.16 -0.55 8.40 8.27 1w2gB1 ALA 67 HA 0.33 -0.00 0.38 -0.75 4.34 4.30 1w2gB1 ALA 67 HB3 0.20 0.02 0.06 -0.04 1.41 1.65 1w2gB1 THR 68 H 0.18 0.47 -0.38 -0.55 8.28 8.00 1w2gB1 THR 68 HA 0.23 0.01 0.37 -0.75 4.39 4.25 1w2gB1 THR 68 HB 0.11 0.14 0.19 -0.04 4.32 4.71 1w2gB1 THR 68 HG23 0.11 -0.02 -0.09 -0.04 1.22 1.17 1w2gB1 LEU 69 H -0.05 0.58 -0.12 -0.55 8.37 8.23 1w2gB1 LEU 69 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 1w2gB1 LEU 69 HB2 -0.41 0.13 0.16 -0.04 1.64 1.47 1w2gB1 LEU 69 HB3 -0.25 0.03 -0.01 -0.04 1.64 1.38 1w2gB1 LEU 69 HG -0.10 0.22 0.04 -0.04 1.64 1.76 1w2gB1 LEU 69 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1w2gB1 LEU 69 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.75 1w2gB1 PHE 70 H -0.14 0.55 -0.19 -0.55 8.34 8.01 1w2gB1 PHE 70 HA 0.01 -0.04 0.39 -0.75 4.62 4.22 1w2gB1 PHE 70 HB2 0.01 0.13 0.09 -0.04 3.15 3.34 1w2gB1 PHE 70 HB3 -0.02 -0.05 -0.03 -0.04 3.06 2.91 1w2gB1 PHE 70 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.13 1w2gB1 PHE 70 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.30 1w2gB1 PHE 70 HZ -0.09 0.01 -0.08 -0.04 7.32 7.11 1w2gB1 ALA 71 H 0.10 0.57 -0.24 -0.55 8.40 8.29 1w2gB1 ALA 71 HA -0.10 0.01 0.45 -0.75 4.34 3.95 1w2gB1 ALA 71 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1w2gB1 LEU 72 H 0.01 0.62 -0.12 -0.55 8.37 8.33 1w2gB1 LEU 72 HA -0.02 0.08 0.51 -0.75 4.35 4.17 1w2gB1 LEU 72 HB2 -0.00 0.06 0.13 -0.04 1.64 1.79 1w2gB1 LEU 72 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1w2gB1 LEU 72 HG 0.01 0.15 0.01 -0.04 1.64 1.78 1w2gB1 LEU 72 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1w2gB1 LEU 72 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 1w2gB1 ASP 73 H 0.04 0.45 -0.29 -0.55 8.40 8.06 1w2gB1 ASP 73 HA 0.08 -0.04 0.44 -0.75 4.63 4.36 1w2gB1 ASP 73 HB2 0.11 -0.10 -0.00 -0.04 2.71 2.68 1w2gB1 ASP 73 HB3 0.15 0.22 0.15 -0.04 2.70 3.19 1w2gB1 ARG 74 H -0.04 0.44 -0.20 -0.55 8.46 8.11 1w2gB1 ARG 74 HA 0.01 0.04 0.36 -0.75 4.34 4.00 1w2gB1 ARG 74 HB2 -0.25 0.11 0.12 -0.04 1.90 1.84 1w2gB1 ARG 74 HB3 -0.31 0.03 -0.05 -0.04 1.80 1.43 1w2gB1 ARG 74 HG2 -1.79 0.01 -0.05 -0.04 1.67 -0.21 1w2gB1 ARG 74 HG3 -0.56 0.03 -0.02 -0.04 1.67 1.08 1w2gB1 ARG 74 HD2 -0.78 0.05 -0.09 -0.04 3.22 2.36 1w2gB1 ARG 74 HD3 -0.76 -0.08 -0.18 -0.04 3.22 2.15 1w2gB1 ALA 75 H -0.04 0.35 -0.31 -0.55 8.40 7.86 1w2gB1 ALA 75 HA -0.05 0.12 0.46 -0.75 4.34 4.11 1w2gB1 ALA 75 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1w2gB1 GLY 76 H 0.03 0.43 -0.25 -0.55 8.43 8.10 1w2gB1 GLY 76 HA2 0.02 0.07 0.57 -0.51 4.01 4.16 1w2gB1 GLY 76 HA3 0.05 -0.01 0.38 -0.51 4.01 3.91 1w2gB1 ALA 77 H 0.07 0.39 -0.86 -0.55 8.40 7.46 1w2gB1 ALA 77 HA 0.11 0.11 0.89 -0.75 4.34 4.69 1w2gB1 ALA 77 HB3 0.30 0.03 0.06 -0.04 1.41 1.76 1w2gB1 VAL 78 H -0.01 0.39 -0.10 -0.55 8.24 7.98 1w2gB1 VAL 78 HA 0.04 0.06 0.41 -0.75 4.13 3.88 1w2gB1 VAL 78 HB -0.24 -0.03 0.16 -0.04 2.12 1.98 1w2gB1 VAL 78 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.78 1w2gB1 VAL 78 HG23 -0.05 0.04 0.16 -0.04 0.95 1.06 1w2gB1 HIS 79 H -0.08 0.14 -0.21 -0.55 8.41 7.72 1w2gB1 HIS 79 HA 0.03 0.11 0.47 -0.75 4.63 4.50 1w2gB1 HIS 79 HB2 0.03 0.00 0.06 -0.04 3.26 3.31 1w2gB1 HIS 79 HB3 0.03 0.02 -0.02 -0.04 3.20 3.19 1w2gB1 HIS 79 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 1w2gB1 HIS 79 HE1 0.01 0.02 -0.01 -0.04 7.75 7.74 1w2gB1 THR 80 H 0.13 0.11 -0.21 -0.55 8.28 7.75 1w2gB1 THR 80 HA 0.08 0.03 0.36 -0.75 4.39 4.11 1w2gB1 THR 80 HB 0.08 0.11 0.16 -0.04 4.32 4.63 1w2gB1 THR 80 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1w2gB1 ILE 81 H 0.10 0.63 -0.17 -0.55 8.25 8.26 1w2gB1 ILE 81 HA 0.05 0.01 0.38 -0.75 4.18 3.86 1w2gB1 ILE 81 HB 0.10 0.13 0.12 -0.04 1.89 2.19 1w2gB1 ILE 81 HG12 0.16 -0.06 -0.05 -0.04 1.49 1.50 1w2gB1 ILE 81 HG13 0.20 0.12 0.02 -0.04 1.21 1.51 1w2gB1 ILE 81 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 1w2gB1 ILE 81 HD13 0.32 -0.02 -0.09 -0.04 0.88 1.05 1w2gB1 GLN 82 H 0.08 0.49 -0.07 -0.55 8.47 8.42 1w2gB1 GLN 82 HA 0.05 0.05 0.43 -0.75 4.36 4.14 1w2gB1 GLN 82 HB2 0.11 0.06 0.21 -0.04 2.15 2.49 1w2gB1 GLN 82 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 1w2gB1 GLN 82 HG2 0.04 -0.02 0.07 -0.04 2.40 2.45 1w2gB1 GLN 82 HG3 0.05 0.13 0.15 -0.04 2.39 2.69 1w2gB1 GLN 82 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 1w2gB1 GLN 82 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1w2gB1 GLY 83 H 0.08 0.64 -0.18 -0.55 8.43 8.42 1w2gB1 GLY 83 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1w2gB1 GLY 83 HA3 0.06 0.02 0.29 -0.51 4.01 3.88 1w2gB1 LEU 84 H 0.06 0.44 -0.28 -0.55 8.37 8.05 1w2gB1 LEU 84 HA 0.21 -0.02 0.46 -0.75 4.35 4.25 1w2gB1 LEU 84 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 1w2gB1 LEU 84 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 1w2gB1 LEU 84 HG 0.02 0.19 0.03 -0.04 1.64 1.84 1w2gB1 LEU 84 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.61 1w2gB1 LEU 84 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1w2gB1 CYS 85 H 0.05 0.48 -0.13 -0.55 8.50 8.35 1w2gB1 CYS 85 HA 0.04 0.10 0.31 -0.75 4.58 4.27 1w2gB1 CYS 85 HB2 0.03 0.06 0.16 -0.04 2.97 3.17 1w2gB1 CYS 85 HB3 0.01 -0.00 0.00 -0.04 2.97 2.94 1w2gB1 ARG 86 H 0.05 0.25 -0.44 -0.55 8.46 7.77 1w2gB1 ARG 86 HA 0.01 0.12 0.66 -0.75 4.34 4.37 1w2gB1 ARG 86 HB2 0.02 0.07 0.12 -0.04 1.90 2.07 1w2gB1 ARG 86 HB3 -0.00 -0.08 -0.01 -0.04 1.80 1.66 1w2gB1 ARG 86 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1w2gB1 ARG 86 HG3 0.02 0.10 -0.03 -0.04 1.67 1.72 1w2gB1 GLY 87 H 0.07 0.37 -0.03 -0.55 8.43 8.30 1w2gB1 GLY 87 HA2 -0.15 -0.01 0.44 -0.51 4.01 3.78 1w2gB1 GLY 87 HA3 -0.13 -0.06 0.32 -0.51 4.01 3.63 1w2gB1 TYR 88 H 0.15 0.51 -0.33 -0.55 8.29 8.07 1w2gB1 TYR 88 HA -0.02 0.06 0.77 -0.75 4.56 4.61 1w2gB1 TYR 88 HB2 -0.04 0.11 -0.22 -0.04 3.06 2.87 1w2gB1 TYR 88 HB3 -0.04 -0.06 -0.33 -0.04 2.98 2.51 1w2gB1 TYR 88 HD2 -0.02 0.05 -0.20 -0.04 7.15 6.94 1w2gB1 TYR 88 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.70 1w2gB1 ASP 89 H 0.06 0.04 0.16 -0.55 8.40 8.11 1w2gB1 ASP 89 HA -0.01 0.12 0.52 -0.75 4.63 4.51 1w2gB1 ASP 89 HB2 -0.02 0.05 0.21 -0.04 2.71 2.91 1w2gB1 ASP 89 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 1w2gB1 VAL 90 H -0.02 0.47 0.15 -0.55 8.24 8.28 1w2gB1 VAL 90 HA -0.15 0.43 1.02 -0.75 4.13 4.67 1w2gB1 VAL 90 HB -0.35 -0.09 0.00 -0.04 2.12 1.65 1w2gB1 VAL 90 HG13 -0.55 -0.03 -0.27 -0.04 0.97 0.09 1w2gB1 VAL 90 HG23 -0.62 -0.01 -0.22 -0.04 0.95 0.06 1w2gB1 VAL 91 H -0.09 0.98 0.34 -0.55 8.24 8.92 1w2gB1 VAL 91 HA -0.11 0.23 0.97 -0.75 4.13 4.47 1w2gB1 VAL 91 HB -0.06 -0.05 0.16 -0.04 2.12 2.13 1w2gB1 VAL 91 HG13 -0.07 -0.04 -0.18 -0.04 0.97 0.64 1w2gB1 VAL 91 HG23 -0.01 0.04 -0.34 -0.04 0.95 0.59 1w2gB1 ILE 92 H -0.09 0.66 0.36 -0.55 8.25 8.63 1w2gB1 ILE 92 HA -0.04 0.32 1.12 -0.75 4.18 4.83 1w2gB1 ILE 92 HB -0.02 -0.08 0.07 -0.04 1.89 1.81 1w2gB1 ILE 92 HG12 0.03 0.04 -0.20 -0.04 1.49 1.32 1w2gB1 ILE 92 HG13 -0.05 0.03 -0.34 -0.04 1.21 0.81 1w2gB1 ILE 92 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 1w2gB1 ILE 92 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 1w2gB1 LEU 93 H -0.04 0.84 0.44 -0.55 8.37 9.05 1w2gB1 LEU 93 HA -0.03 0.31 1.13 -0.75 4.35 5.01 1w2gB1 LEU 93 HB2 -0.06 -0.16 0.07 -0.04 1.64 1.45 1w2gB1 LEU 93 HB3 0.15 0.14 -0.03 -0.04 1.64 1.86 1w2gB1 LEU 93 HG -0.13 0.05 -0.23 -0.04 1.64 1.28 1w2gB1 LEU 93 HD13 -0.50 -0.02 -0.12 -0.04 0.93 0.26 1w2gB1 LEU 93 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1w2gB1 ASP 94 H -0.00 0.54 0.29 -0.55 8.40 8.68 1w2gB1 ASP 94 HA 0.04 0.03 0.70 -0.75 4.63 4.65 1w2gB1 ASP 94 HB2 -0.01 0.02 0.01 -0.04 2.71 2.70 1w2gB1 ASP 94 HB3 -0.01 -0.07 0.27 -0.04 2.70 2.85 1w2gB1 ARG 95 H 0.10 0.54 0.24 -0.55 8.46 8.78 1w2gB1 ARG 95 HA 0.16 -0.04 0.44 -0.75 4.34 4.14 1w2gB1 ARG 95 HB2 0.12 0.47 0.48 -0.04 1.90 2.93 1w2gB1 ARG 95 HB3 0.10 -0.08 0.07 -0.04 1.80 1.85 1w2gB1 ARG 95 HG2 0.14 -0.09 0.08 -0.04 1.67 1.77 1w2gB1 ARG 95 HG3 0.08 -0.07 -0.15 -0.04 1.67 1.49 1w2gB1 ARG 95 HD2 -0.00 0.24 0.08 -0.04 3.22 3.49 1w2gB1 ARG 95 HD3 -0.02 -0.08 0.00 -0.04 3.22 3.08 1w2gB1 TYR 96 H 0.21 -0.02 0.04 -0.55 8.29 7.97 1w2gB1 TYR 96 HA -0.09 0.24 0.47 -0.75 4.56 4.43 1w2gB1 TYR 96 HB2 0.08 0.13 -0.34 -0.04 3.06 2.89 1w2gB1 TYR 96 HB3 0.07 -0.09 -0.01 -0.04 2.98 2.90 1w2gB1 TYR 96 HD2 -0.07 0.02 0.01 -0.04 7.15 7.08 1w2gB1 TYR 96 HE2 0.03 0.14 -0.03 -0.04 6.85 6.95 1w2gB1 VAL 97 H -0.87 0.33 0.07 -0.55 8.24 7.21 1w2gB1 VAL 97 HA -0.29 0.08 0.34 -0.75 4.13 3.50 1w2gB1 VAL 97 HB -0.10 0.07 0.03 -0.04 2.12 2.08 1w2gB1 VAL 97 HG13 -0.37 -0.00 -0.15 -0.04 0.97 0.41 1w2gB1 VAL 97 HG23 -1.21 0.05 -0.03 -0.04 0.95 -0.29 1w2gB1 ALA 98 H 0.29 0.20 -0.20 -0.55 8.40 8.14 1w2gB1 ALA 98 HA -0.01 0.07 0.31 -0.75 4.34 3.96 1w2gB1 ALA 98 HB3 0.58 0.05 -0.05 -0.04 1.41 1.95 1w2gB1 SER 99 H 0.16 0.28 -0.46 -0.55 8.46 7.89 1w2gB1 SER 99 HA 0.24 0.02 0.41 -0.75 4.49 4.40 1w2gB1 SER 99 HB2 0.03 0.28 0.11 -0.04 3.95 4.33 1w2gB1 SER 99 HB3 0.06 0.01 -0.03 -0.04 3.93 3.92 1w2gB1 ASN 100 H -0.01 0.36 -0.18 -0.55 8.53 8.15 1w2gB1 ASN 100 HA 0.03 0.01 0.34 -0.75 4.76 4.39 1w2gB1 ASN 100 HB2 -0.03 0.09 0.13 -0.04 2.88 3.04 1w2gB1 ASN 100 HB3 0.03 0.02 -0.06 -0.04 2.79 2.74 1w2gB1 ASN 100 HD21 0.19 0.40 0.14 -0.04 7.03 7.71 1w2gB1 ASN 100 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1w2gB1 ALA 101 H -0.12 0.32 -0.23 -0.55 8.40 7.82 1w2gB1 ALA 101 HA -0.12 0.03 0.37 -0.75 4.34 3.87 1w2gB1 ALA 101 HB3 -0.64 0.03 0.04 -0.04 1.41 0.79 1w2gB1 ALA 102 H -0.35 0.68 -0.09 -0.55 8.40 8.10 1w2gB1 ALA 102 HA -0.45 -0.01 0.32 -0.75 4.34 3.45 1w2gB1 ALA 102 HB3 -1.04 0.02 0.07 -0.04 1.41 0.42 1w2gB1 TYR 103 H -0.10 0.70 -0.05 -0.55 8.29 8.29 1w2gB1 TYR 103 HA -0.25 0.03 0.50 -0.75 4.56 4.09 1w2gB1 TYR 103 HB2 -0.12 0.14 0.08 -0.04 3.06 3.12 1w2gB1 TYR 103 HB3 -0.20 -0.02 -0.06 -0.04 2.98 2.66 1w2gB1 TYR 103 HD2 -0.26 0.14 0.04 -0.04 7.15 7.02 1w2gB1 TYR 103 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1w2gB1 SER 104 H -0.04 0.55 -0.18 -0.55 8.46 8.24 1w2gB1 SER 104 HA -0.07 0.03 0.42 -0.75 4.49 4.12 1w2gB1 SER 104 HB2 -0.08 0.09 0.07 -0.04 3.95 3.99 1w2gB1 SER 104 HB3 -0.22 -0.12 -0.05 -0.04 3.93 3.50 1w2gB1 ALA 105 H -0.16 0.60 -0.22 -0.55 8.40 8.07 1w2gB1 ALA 105 HA -0.09 -0.10 0.34 -0.75 4.34 3.74 1w2gB1 ALA 105 HB3 -0.16 0.03 -0.08 -0.04 1.41 1.15 1w2gB1 ALA 106 H -0.23 0.55 -0.14 -0.55 8.40 8.03 1w2gB1 ALA 106 HA -0.22 0.05 0.37 -0.75 4.34 3.79 1w2gB1 ALA 106 HB3 -0.29 0.01 0.02 -0.04 1.41 1.11 1w2gB1 ARG 107 H -0.16 0.59 -0.23 -0.55 8.46 8.11 1w2gB1 ARG 107 HA -0.14 -0.01 0.43 -0.75 4.34 3.87 1w2gB1 ARG 107 HB2 -0.08 0.08 0.17 -0.04 1.90 2.03 1w2gB1 ARG 107 HB3 -0.04 -0.05 0.06 -0.04 1.80 1.73 1w2gB1 ARG 107 HG2 -0.22 -0.07 0.06 -0.04 1.67 1.40 1w2gB1 ARG 107 HG3 -0.21 0.24 0.08 -0.04 1.67 1.74 1w2gB1 ARG 107 HD2 -0.41 -0.06 -0.03 -0.04 3.22 2.67 1w2gB1 ARG 107 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1w2gB1 LEU 108 H -0.08 0.36 -0.38 -0.55 8.37 7.73 1w2gB1 LEU 108 HA 0.06 0.14 0.73 -0.75 4.35 4.52 1w2gB1 LEU 108 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1w2gB1 LEU 108 HB3 0.04 -0.06 0.15 -0.04 1.64 1.72 1w2gB1 LEU 108 HG -0.01 0.07 -0.02 -0.04 1.64 1.63 1w2gB1 LEU 108 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 1w2gB1 LEU 108 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1w2gB1 HIS 109 H -0.16 0.43 -0.33 -0.55 8.41 7.80 1w2gB1 HIS 109 HA -0.05 0.02 0.34 -0.75 4.63 4.18 1w2gB1 HIS 109 HB2 -0.02 0.18 -0.05 -0.04 3.26 3.32 1w2gB1 HIS 109 HB3 -0.03 -0.08 0.26 -0.04 3.20 3.31 1w2gB1 HIS 109 HD2 -0.03 -0.04 0.03 -0.04 6.97 6.88 1w2gB1 HIS 109 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.65 1w2gB1 GLU 110 H -0.05 0.57 -0.06 -0.55 8.60 8.52 1w2gB1 GLU 110 HA 0.00 0.17 0.81 -0.75 4.29 4.52 1w2gB1 GLU 110 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 1w2gB1 GLU 110 HB3 -0.01 -0.11 0.14 -0.04 1.99 1.96 1w2gB1 GLU 110 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1w2gB1 GLU 110 HG3 0.02 0.21 -0.21 -0.04 2.34 2.32 1w2gB1 ASN 111 H -0.02 0.07 0.09 -0.55 8.53 8.12 1w2gB1 ASN 111 HA -0.09 0.28 0.81 -0.75 4.76 5.00 1w2gB1 ASN 111 HB2 -0.05 -0.11 0.19 -0.04 2.88 2.87 1w2gB1 ASN 111 HB3 -0.05 0.14 -0.01 -0.04 2.79 2.83 1w2gB1 ASN 111 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1w2gB1 ASN 111 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.73 1w2gB1 ALA 112 H -0.08 0.22 0.13 -0.55 8.40 8.13 1w2gB1 ALA 112 HA -0.12 0.07 0.35 -0.75 4.34 3.89 1w2gB1 ALA 112 HB3 -0.07 0.04 0.02 -0.04 1.41 1.36 1w2gB1 ALA 113 H -0.01 -0.00 -0.34 -0.55 8.40 7.50 1w2gB1 ALA 113 HA 0.06 0.22 0.62 -0.75 4.34 4.48 1w2gB1 ALA 113 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1w2gB1 GLY 114 H 0.01 0.37 -0.43 -0.55 8.43 7.83 1w2gB1 GLY 114 HA2 0.04 0.15 0.50 -0.51 4.01 4.18 1w2gB1 GLY 114 HA3 0.02 -0.02 0.32 -0.51 4.01 3.83 1w2gB1 LYS 115 H 0.07 0.18 0.16 -0.55 8.42 8.27 1w2gB1 LYS 115 HA 0.14 0.17 0.42 -0.75 4.32 4.28 1w2gB1 LYS 115 HB2 0.11 -0.02 0.09 -0.04 1.87 2.02 1w2gB1 LYS 115 HB3 0.14 0.03 0.03 -0.04 1.79 1.95 1w2gB1 LYS 115 HG2 0.06 -0.02 0.11 -0.04 1.46 1.57 1w2gB1 LYS 115 HG3 0.05 0.05 0.05 -0.04 1.46 1.56 1w2gB1 ALA 116 H 0.09 0.11 -0.12 -0.55 8.40 7.94 1w2gB1 ALA 116 HA 0.11 0.08 0.36 -0.75 4.34 4.14 1w2gB1 ALA 116 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.22 1w2gB1 ALA 117 H 0.06 0.16 -0.29 -0.55 8.40 7.78 1w2gB1 ALA 117 HA 0.06 0.01 0.42 -0.75 4.34 4.07 1w2gB1 ALA 117 HB3 -0.04 0.07 0.00 -0.04 1.41 1.40 1w2gB1 ALA 118 H 0.22 0.31 -0.30 -0.55 8.40 8.08 1w2gB1 ALA 118 HA 0.28 0.08 0.46 -0.75 4.34 4.41 1w2gB1 ALA 118 HB3 0.17 0.04 0.05 -0.04 1.41 1.63 1w2gB1 TRP 119 H 0.40 0.58 -0.12 -0.55 7.97 8.27 1w2gB1 TRP 119 HA 0.10 0.03 0.42 -0.75 4.62 4.42 1w2gB1 TRP 119 HB2 0.20 0.05 0.08 -0.04 3.23 3.51 1w2gB1 TRP 119 HB3 0.11 0.07 0.17 -0.04 3.23 3.53 1w2gB1 TRP 119 HD1 0.13 0.03 -0.00 -0.04 7.22 7.33 1w2gB1 TRP 119 HE1 0.12 0.03 -0.04 -0.04 10.20 10.26 1w2gB1 TRP 119 HE3 -0.09 0.09 -0.14 -0.04 7.59 7.41 1w2gB1 TRP 119 HZ2 0.13 0.02 -0.05 -0.04 7.44 7.50 1w2gB1 TRP 119 HZ3 -0.08 -0.04 -0.13 -0.04 7.13 6.85 1w2gB1 TRP 119 HH2 0.05 0.01 -0.10 -0.04 7.19 7.12 1w2gB1 VAL 120 H 0.39 0.61 -0.16 -0.55 8.24 8.53 1w2gB1 VAL 120 HA -0.24 -0.02 0.32 -0.75 4.13 3.44 1w2gB1 VAL 120 HB 0.28 0.13 0.08 -0.04 2.12 2.58 1w2gB1 VAL 120 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 1w2gB1 VAL 120 HG23 0.25 0.05 -0.15 -0.04 0.95 1.06 1w2gB1 GLN 121 H 0.29 0.41 -0.34 -0.55 8.47 8.29 1w2gB1 GLN 121 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 1w2gB1 GLN 121 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 1w2gB1 GLN 121 HB3 0.12 0.14 0.18 -0.04 2.02 2.42 1w2gB1 GLN 121 HG2 -0.05 0.03 -0.11 -0.04 2.40 2.23 1w2gB1 GLN 121 HG3 -0.01 -0.07 -0.08 -0.04 2.39 2.19 1w2gB1 GLN 121 HE21 -0.65 -0.04 0.01 -0.04 6.97 6.26 1w2gB1 GLN 121 HE22 -0.22 0.03 0.00 -0.04 7.69 7.46 1w2gB1 ARG 122 H -0.03 0.55 -0.09 -0.55 8.46 8.33 1w2gB1 ARG 122 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1w2gB1 ARG 122 HB2 -0.15 0.06 0.19 -0.04 1.90 1.96 1w2gB1 ARG 122 HB3 -0.09 -0.03 -0.03 -0.04 1.80 1.61 1w2gB1 ARG 122 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1w2gB1 ARG 122 HG3 0.03 0.15 0.05 -0.04 1.67 1.87 1w2gB1 ARG 122 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1w2gB1 ARG 122 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1w2gB1 ILE 123 H -0.48 0.64 -0.07 -0.55 8.25 7.79 1w2gB1 ILE 123 HA -0.31 0.03 0.42 -0.75 4.18 3.57 1w2gB1 ILE 123 HB -0.90 0.04 0.13 -0.04 1.89 1.11 1w2gB1 ILE 123 HG12 -1.28 0.11 0.07 -0.04 1.49 0.35 1w2gB1 ILE 123 HG13 -2.41 -0.07 -0.05 -0.04 1.21 -1.36 1w2gB1 ILE 123 HG23 -0.40 -0.01 -0.17 -0.04 0.93 0.30 1w2gB1 ILE 123 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.57 1w2gB1 GLU 124 H -0.37 0.62 0.01 -0.55 8.60 8.32 1w2gB1 GLU 124 HA -0.27 0.07 0.52 -0.75 4.29 3.85 1w2gB1 GLU 124 HB2 -0.69 0.05 0.08 -0.04 2.09 1.48 1w2gB1 GLU 124 HB3 -0.54 -0.02 0.01 -0.04 1.99 1.40 1w2gB1 GLU 124 HG2 -0.32 -0.07 -0.02 -0.04 2.34 1.89 1w2gB1 GLU 124 HG3 -0.31 0.14 0.10 -0.04 2.34 2.23 1w2gB1 PHE 125 H -0.24 0.38 0.02 -0.55 8.34 7.95 1w2gB1 PHE 125 HA -0.11 0.20 0.66 -0.75 4.62 4.62 1w2gB1 PHE 125 HB2 -0.17 0.12 0.18 -0.04 3.15 3.24 1w2gB1 PHE 125 HB3 -0.13 0.03 -0.02 -0.04 3.06 2.90 1w2gB1 PHE 125 HD2 -0.23 0.17 -0.04 -0.04 7.28 7.14 1w2gB1 PHE 125 HE2 -0.23 0.04 -0.17 -0.04 7.38 6.98 1w2gB1 PHE 125 HZ 0.03 -0.09 -0.03 -0.04 7.32 7.19 1w2gB1 ALA 126 H -0.00 0.30 0.08 -0.55 8.40 8.23 1w2gB1 ALA 126 HA -0.01 0.13 0.57 -0.75 4.34 4.28 1w2gB1 ALA 126 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1w2gB1 ARG 127 H -0.09 0.41 0.02 -0.55 8.46 8.24 1w2gB1 ARG 127 HA -0.05 0.14 0.76 -0.75 4.34 4.44 1w2gB1 ARG 127 HB2 -0.09 -0.06 0.05 -0.04 1.90 1.76 1w2gB1 ARG 127 HB3 -0.13 0.17 0.29 -0.04 1.80 2.09 1w2gB1 ARG 127 HG2 -0.06 0.01 -0.20 -0.04 1.67 1.38 1w2gB1 ARG 127 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 1w2gB1 ARG 127 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1w2gB1 ARG 127 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1w2gB1 LEU 128 H -0.12 0.64 0.15 -0.55 8.37 8.50 1w2gB1 LEU 128 HA -0.06 0.05 0.53 -0.75 4.35 4.12 1w2gB1 LEU 128 HB2 -0.14 0.08 0.20 -0.04 1.64 1.74 1w2gB1 LEU 128 HB3 -0.09 -0.06 0.13 -0.04 1.64 1.58 1w2gB1 LEU 128 HG -0.13 0.08 0.01 -0.04 1.64 1.55 1w2gB1 LEU 128 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.63 1w2gB1 LEU 128 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1w2gB1 GLY 129 H -0.04 -0.04 -0.93 -0.55 8.43 6.88 1w2gB1 GLY 129 HA2 0.02 0.36 0.22 -0.51 4.01 4.11 1w2gB1 GLY 129 HA3 -0.01 -0.04 0.23 -0.51 4.01 3.68 1w2gB1 LEU 130 H -0.02 0.56 -0.03 -0.55 8.37 8.33 1w2gB1 LEU 130 HA 0.04 0.08 0.42 -0.75 4.35 4.14 1w2gB1 LEU 130 HB2 -0.14 -0.11 -0.14 -0.04 1.64 1.21 1w2gB1 LEU 130 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.53 1w2gB1 LEU 130 HG -0.17 0.18 -0.00 -0.04 1.64 1.60 1w2gB1 LEU 130 HD13 -0.36 -0.06 -0.07 -0.04 0.93 0.40 1w2gB1 LEU 130 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 1w2gB1 PRO 131 HA 0.08 0.03 0.46 -0.51 4.44 4.49 1w2gB1 PRO 131 HB2 0.06 0.08 -0.06 -0.04 2.28 2.31 1w2gB1 PRO 131 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1w2gB1 PRO 131 HG2 0.20 -0.05 0.04 -0.04 2.03 2.18 1w2gB1 PRO 131 HG3 0.09 0.01 0.03 -0.04 2.03 2.13 1w2gB1 PRO 131 HD2 0.15 -0.02 0.20 -0.04 3.68 3.97 1w2gB1 PRO 131 HD3 0.08 0.19 0.22 -0.04 3.65 4.10 1w2gB1 LYS 132 H -0.03 0.10 0.17 -0.55 8.42 8.10 1w2gB1 LYS 132 HA -0.16 0.02 0.47 -0.75 4.32 3.88 1w2gB1 LYS 132 HB2 -0.18 -0.06 0.11 -0.04 1.87 1.70 1w2gB1 LYS 132 HB3 -0.32 0.18 0.04 -0.04 1.79 1.65 1w2gB1 LYS 132 HG2 -0.39 0.05 0.07 -0.04 1.46 1.15 1w2gB1 LYS 132 HG3 -0.31 -0.04 0.04 -0.04 1.46 1.11 1w2gB1 LYS 132 HD2 -0.67 0.19 0.05 -0.04 1.69 1.21 1w2gB1 LYS 132 HD3 -2.07 -0.06 0.05 -0.04 1.68 -0.44 1w2gB1 LYS 132 HE2 -0.58 -0.02 -0.02 -0.04 2.99 2.33 1w2gB1 LYS 132 HE3 -0.39 0.00 -0.02 -0.04 2.99 2.54 1w2gB1 PRO 133 HA -0.05 0.06 0.57 -0.51 4.44 4.51 1w2gB1 PRO 133 HB2 -0.05 0.12 -0.12 -0.04 2.28 2.19 1w2gB1 PRO 133 HB3 -0.05 -0.06 -0.05 -0.04 2.02 1.82 1w2gB1 PRO 133 HG2 -0.04 0.11 -0.10 -0.04 2.03 1.96 1w2gB1 PRO 133 HG3 0.20 -0.17 -0.04 -0.04 2.03 1.98 1w2gB1 PRO 133 HD2 -0.05 0.16 0.21 -0.04 3.68 3.95 1w2gB1 PRO 133 HD3 0.51 0.09 0.16 -0.04 3.65 4.38 1w2gB1 ASP 134 H -0.06 0.26 0.33 -0.55 8.40 8.38 1w2gB1 ASP 134 HA -0.23 0.02 0.50 -0.75 4.63 4.17 1w2gB1 ASP 134 HB2 0.03 0.09 0.19 -0.04 2.71 2.98 1w2gB1 ASP 134 HB3 -0.19 0.02 0.10 -0.04 2.70 2.59 1w2gB1 TRP 135 H 0.08 0.35 0.15 -0.55 7.97 8.00 1w2gB1 TRP 135 HA -0.09 0.37 0.88 -0.75 4.62 5.03 1w2gB1 TRP 135 HB2 -0.04 -0.07 0.01 -0.04 3.23 3.09 1w2gB1 TRP 135 HB3 -0.04 -0.07 -0.17 -0.04 3.23 2.91 1w2gB1 TRP 135 HD1 -0.01 -0.05 -0.15 -0.04 7.22 6.97 1w2gB1 TRP 135 HE1 0.02 0.37 0.10 -0.04 10.20 10.64 1w2gB1 TRP 135 HE3 0.02 -0.05 -0.30 -0.04 7.59 7.22 1w2gB1 TRP 135 HZ2 0.03 0.11 0.02 -0.04 7.44 7.55 1w2gB1 TRP 135 HZ3 0.06 0.04 -0.14 -0.04 7.13 7.05 1w2gB1 TRP 135 HH2 0.04 -0.05 -0.03 -0.04 7.19 7.11 1w2gB1 GLN 136 H -0.05 0.68 0.26 -0.55 8.47 8.82 1w2gB1 GLN 136 HA -0.29 0.15 0.93 -0.75 4.36 4.39 1w2gB1 GLN 136 HB2 -1.95 0.08 -0.01 -0.04 2.15 0.23 1w2gB1 GLN 136 HB3 -1.91 -0.15 -0.07 -0.04 2.02 -0.15 1w2gB1 GLN 136 HG2 -0.26 -0.10 -0.11 -0.04 2.40 1.90 1w2gB1 GLN 136 HG3 -0.33 0.16 -0.41 -0.04 2.39 1.76 1w2gB1 GLN 136 HE21 0.45 0.25 -0.03 -0.04 6.97 7.61 1w2gB1 GLN 136 HE22 -0.13 0.07 -0.53 -0.04 7.69 7.06 1w2gB1 VAL 137 H -0.11 0.76 0.26 -0.55 8.24 8.61 1w2gB1 VAL 137 HA 0.10 0.30 1.11 -0.75 4.13 4.88 1w2gB1 VAL 137 HB -0.01 -0.07 0.10 -0.04 2.12 2.11 1w2gB1 VAL 137 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 1w2gB1 VAL 137 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 1w2gB1 LEU 138 H 0.29 0.64 0.34 -0.55 8.37 9.10 1w2gB1 LEU 138 HA 0.06 0.08 0.68 -0.75 4.35 4.40 1w2gB1 LEU 138 HB2 0.49 0.00 -0.04 -0.04 1.64 2.05 1w2gB1 LEU 138 HB3 0.21 0.00 0.17 -0.04 1.64 1.98 1w2gB1 LEU 138 HG -0.01 -0.03 -0.42 -0.04 1.64 1.14 1w2gB1 LEU 138 HD13 -0.37 0.01 -0.22 -0.04 0.93 0.31 1w2gB1 LEU 138 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.63 1w2gB1 LEU 139 H -0.04 0.67 0.28 -0.55 8.37 8.73 1w2gB1 LEU 139 HA -0.00 0.20 0.68 -0.75 4.35 4.47 1w2gB1 LEU 139 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 1w2gB1 LEU 139 HB3 -0.02 -0.04 0.18 -0.04 1.64 1.72 1w2gB1 LEU 139 HG -0.00 -0.03 -0.21 -0.04 1.64 1.35 1w2gB1 LEU 139 HD13 -0.01 0.03 -0.31 -0.04 0.93 0.60 1w2gB1 LEU 139 HD23 0.00 -0.04 -0.33 -0.04 0.89 0.48 1w2gB1 ALA 140 H 0.00 0.60 0.22 -0.55 8.40 8.67 1w2gB1 ALA 140 HA -0.01 -0.03 0.54 -0.75 4.34 4.08 1w2gB1 ALA 140 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1w2gB1 VAL 141 H 0.00 0.20 0.22 -0.55 8.24 8.12 1w2gB1 VAL 141 HA 0.00 0.11 0.78 -0.75 4.13 4.27 1w2gB1 VAL 141 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 1w2gB1 VAL 141 HG13 0.01 0.06 -0.30 -0.04 0.97 0.70 1w2gB1 VAL 141 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 1w2gB1 SER 142 H 0.01 0.15 0.15 -0.55 8.46 8.23 1w2gB1 SER 142 HA 0.00 0.10 0.49 -0.75 4.49 4.33 1w2gB1 SER 142 HB2 0.00 0.14 0.16 -0.04 3.95 4.21 1w2gB1 SER 142 HB3 0.01 0.02 0.21 -0.04 3.93 4.12 1w2gB1 ALA 143 H 0.00 0.20 0.24 -0.55 8.40 8.30 1w2gB1 ALA 143 HA 0.01 0.13 0.39 -0.75 4.34 4.13 1w2gB1 ALA 143 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1w2gB1 GLU 144 H 0.01 0.06 -0.10 -0.55 8.60 8.03 1w2gB1 GLU 144 HA 0.01 0.14 0.45 -0.75 4.29 4.14 1w2gB1 GLU 144 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1w2gB1 GLU 144 HB3 0.01 0.09 -0.01 -0.04 1.99 2.03 1w2gB1 GLU 144 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1w2gB1 GLU 144 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1w2gB1 LEU 145 H 0.01 -0.01 -0.21 -0.55 8.37 7.62 1w2gB1 LEU 145 HA 0.01 0.08 0.37 -0.75 4.35 4.06 1w2gB1 LEU 145 HB2 0.01 -0.06 0.12 -0.04 1.64 1.66 1w2gB1 LEU 145 HB3 0.01 0.07 0.11 -0.04 1.64 1.79 1w2gB1 LEU 145 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1w2gB1 LEU 145 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1w2gB1 LEU 145 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1w2gB1 ALA 146 H 0.02 0.61 -0.19 -0.55 8.40 8.29 1w2gB1 ALA 146 HA 0.03 0.21 0.34 -0.75 4.34 4.17 1w2gB1 ALA 146 HB3 0.03 0.04 -0.12 -0.04 1.41 1.33 1w2gB1 GLY 147 H 0.02 0.46 -0.25 -0.55 8.43 8.12 1w2gB1 GLY 147 HA2 0.04 0.04 0.42 -0.51 4.01 3.99 1w2gB1 GLY 147 HA3 0.03 0.06 0.33 -0.51 4.01 3.91 1w2gB1 GLU 148 H 0.02 0.55 -0.18 -0.55 8.60 8.44 1w2gB1 GLU 148 HA 0.02 0.02 0.45 -0.75 4.29 4.02 1w2gB1 GLU 148 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1w2gB1 GLU 148 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 1w2gB1 GLU 148 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1w2gB1 GLU 148 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.15 1w2gB1 ARG 149 H 0.02 0.48 -0.19 -0.55 8.46 8.22 1w2gB1 ARG 149 HA 0.02 0.00 0.41 -0.75 4.34 4.02 1w2gB1 ARG 149 HB2 0.03 0.17 0.25 -0.04 1.90 2.31 1w2gB1 ARG 149 HB3 0.03 -0.11 0.07 -0.04 1.80 1.74 1w2gB1 ARG 149 HG2 0.02 0.30 0.16 -0.04 1.67 2.11 1w2gB1 ARG 149 HG3 0.02 0.24 0.12 -0.04 1.67 2.01 1w2gB1 ARG 149 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 1w2gB1 ARG 149 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1w2gB1 SER 150 H 0.04 0.42 -0.22 -0.55 8.46 8.15 1w2gB1 SER 150 HA 0.04 0.00 0.30 -0.75 4.49 4.08 1w2gB1 SER 150 HB2 0.04 0.20 0.09 -0.04 3.95 4.24 1w2gB1 SER 150 HB3 0.05 -0.07 -0.05 -0.04 3.93 3.81 1w2gB1 ARG 151 H 0.03 0.47 -0.14 -0.55 8.46 8.26 1w2gB1 ARG 151 HA 0.03 0.01 0.42 -0.75 4.34 4.04 1w2gB1 ARG 151 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1w2gB1 ARG 151 HB3 0.02 0.05 0.13 -0.04 1.80 1.96 1w2gB1 ARG 151 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 1w2gB1 ARG 151 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 1w2gB1 ARG 151 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1w2gB1 ARG 151 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1w2gB1 GLY 152 H 0.02 0.52 -0.32 -0.55 8.43 8.10 1w2gB1 GLY 152 HA2 0.01 0.06 0.53 -0.51 4.01 4.11 1w2gB1 GLY 152 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 1w2gB1 ARG 153 H 0.02 0.81 0.16 -0.55 8.46 8.90 1w2gB1 ARG 153 HA 0.02 0.01 0.31 -0.75 4.34 3.93 1w2gB1 ALA 154 H 0.02 0.00 -1.62 -0.55 8.40 6.26 1w2gB1 ALA 154 HA 0.02 0.23 0.26 -0.75 4.34 4.10 1w2gB1 ALA 154 HB3 0.03 -0.03 -0.11 -0.04 1.41 1.26 1w2gB1 GLN 155 H 0.02 0.39 0.08 -0.55 8.47 8.41 1w2gB1 GLN 155 HA 0.01 0.01 0.42 -0.75 4.36 4.05 1w2gB1 ARG 156 H 0.01 0.19 -1.38 -0.55 8.46 6.73 1w2gB1 ARG 156 HA 0.01 0.15 0.71 -0.75 4.34 4.46 1w2gB1 ALA 161 HA 0.04 -0.09 0.20 -0.75 4.34 3.73 1w2gB1 ALA 161 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 1w2gB1 ARG 162 H 0.06 0.07 0.05 -0.55 8.46 8.09 1w2gB1 ARG 162 HA 0.06 0.03 0.54 -0.75 4.34 4.23 1w2gB1 ARG 162 HB2 0.04 -0.01 0.06 -0.04 1.90 1.96 1w2gB1 ARG 162 HB3 0.04 -0.07 -0.13 -0.04 1.80 1.61 1w2gB1 ARG 162 HG2 0.05 -0.00 -0.15 -0.04 1.67 1.53 1w2gB1 ARG 162 HG3 0.04 0.03 -0.08 -0.04 1.67 1.62 1w2gB1 ARG 162 HD2 0.04 0.02 -0.34 -0.04 3.22 2.91 1w2gB1 ARG 162 HD3 0.04 -0.04 -0.54 -0.04 3.22 2.64 1w2gB1 ASP 163 H -0.02 0.01 0.18 -0.55 8.40 8.02 1w2gB1 ASP 163 HA -0.24 0.27 0.57 -0.75 4.63 4.47 1w2gB1 ASP 163 HB2 -0.43 0.07 0.17 -0.04 2.71 2.48 1w2gB1 ASP 163 HB3 -0.72 0.13 0.06 -0.04 2.70 2.13 1w2gB1 ASN 164 H -0.14 0.82 0.37 -0.55 8.53 9.03 1w2gB1 ASN 164 HA 0.04 0.09 0.37 -0.75 4.76 4.51 1w2gB1 ASN 164 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 1w2gB1 ASN 164 HB3 0.11 -0.01 0.05 -0.04 2.79 2.89 1w2gB1 ASN 164 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 1w2gB1 ASN 164 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.70 1w2gB1 TYR 165 H 0.07 0.07 -0.17 -0.55 8.29 7.71 1w2gB1 TYR 165 HA 0.04 0.13 0.56 -0.75 4.56 4.54 1w2gB1 TYR 165 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.04 1w2gB1 TYR 165 HB3 0.04 -0.00 -0.04 -0.04 2.98 2.94 1w2gB1 TYR 165 HD2 -0.15 -0.03 -0.13 -0.04 7.15 6.80 1w2gB1 TYR 165 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1w2gB1 GLU 166 H 0.10 0.07 -0.15 -0.55 8.60 8.07 1w2gB1 GLU 166 HA 0.11 0.04 0.38 -0.75 4.29 4.06 1w2gB1 GLU 166 HB2 0.05 0.03 0.07 -0.04 2.09 2.20 1w2gB1 GLU 166 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 1w2gB1 GLU 166 HG2 0.08 -0.03 0.01 -0.04 2.34 2.36 1w2gB1 GLU 166 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 1w2gB1 ARG 167 H 0.07 0.41 -0.37 -0.55 8.46 8.01 1w2gB1 ARG 167 HA 0.04 0.09 0.50 -0.75 4.34 4.22 1w2gB1 ARG 167 HB2 0.05 0.08 -0.03 -0.04 1.90 1.95 1w2gB1 ARG 167 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1w2gB1 ARG 167 HG2 0.04 -0.06 -0.05 -0.04 1.67 1.56 1w2gB1 ARG 167 HG3 0.04 0.11 -0.19 -0.04 1.67 1.59 1w2gB1 ARG 167 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.12 1w2gB1 ARG 167 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 1w2gB1 ASP 168 H 0.08 0.30 -0.54 -0.55 8.40 7.69 1w2gB1 ASP 168 HA 0.03 0.08 0.67 -0.75 4.63 4.65 1w2gB1 ASP 168 HB2 0.06 0.28 0.19 -0.04 2.71 3.20 1w2gB1 ASP 168 HB3 0.03 0.01 0.30 -0.04 2.70 3.00 1w2gB1 ALA 169 H 0.02 0.38 0.15 -0.55 8.40 8.41 1w2gB1 ALA 169 HA 0.02 0.10 0.36 -0.75 4.34 4.07 1w2gB1 ALA 169 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1w2gB1 GLU 170 H 0.00 0.14 -0.11 -0.55 8.60 8.09 1w2gB1 GLU 170 HA -0.02 0.09 0.54 -0.75 4.29 4.14 1w2gB1 GLU 170 HB2 0.00 0.02 0.10 -0.04 2.09 2.16 1w2gB1 GLU 170 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 1w2gB1 GLU 170 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1w2gB1 GLU 170 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1w2gB1 LEU 171 H -0.03 0.13 -0.23 -0.55 8.37 7.69 1w2gB1 LEU 171 HA -0.15 0.10 0.38 -0.75 4.35 3.91 1w2gB1 LEU 171 HB2 -0.09 0.02 0.10 -0.04 1.64 1.64 1w2gB1 LEU 171 HB3 -0.04 0.23 0.20 -0.04 1.64 1.99 1w2gB1 LEU 171 HG -0.10 -0.05 -0.29 -0.04 1.64 1.16 1w2gB1 LEU 171 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.62 1w2gB1 LEU 171 HD23 -0.26 0.04 0.05 -0.04 0.89 0.68 1w2gB1 GLN 172 H -0.02 0.56 -0.14 -0.55 8.47 8.32 1w2gB1 GLN 172 HA -0.06 -0.04 0.41 -0.75 4.36 3.92 1w2gB1 GLN 172 HB2 0.01 0.15 0.13 -0.04 2.15 2.40 1w2gB1 GLN 172 HB3 0.02 -0.08 0.03 -0.04 2.02 1.95 1w2gB1 GLN 172 HG2 0.06 0.33 0.05 -0.04 2.40 2.79 1w2gB1 GLN 172 HG3 0.06 0.05 -0.01 -0.04 2.39 2.46 1w2gB1 GLN 172 HE21 0.31 -0.15 -0.15 -0.04 6.97 6.94 1w2gB1 GLN 172 HE22 0.17 0.61 -0.23 -0.04 7.69 8.20 1w2gB1 GLN 173 H -0.04 0.43 -0.24 -0.55 8.47 8.06 1w2gB1 GLN 173 HA -0.03 -0.02 0.52 -0.75 4.36 4.07 1w2gB1 GLN 173 HB2 -0.02 0.06 0.16 -0.04 2.15 2.31 1w2gB1 GLN 173 HB3 -0.04 0.16 0.22 -0.04 2.02 2.32 1w2gB1 GLN 173 HG2 -0.02 0.02 0.01 -0.04 2.40 2.36 1w2gB1 GLN 173 HG3 -0.04 -0.01 -0.11 -0.04 2.39 2.19 1w2gB1 GLN 173 HE21 -0.01 -0.10 0.04 -0.04 6.97 6.86 1w2gB1 GLN 173 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 1w2gB1 ARG 174 H -0.11 0.62 -0.02 -0.55 8.46 8.39 1w2gB1 ARG 174 HA -0.11 0.02 0.49 -0.75 4.34 3.99 1w2gB1 ARG 174 HB2 -0.21 0.11 0.19 -0.04 1.90 1.94 1w2gB1 ARG 174 HB3 -0.20 -0.03 0.10 -0.04 1.80 1.63 1w2gB1 ARG 174 HG2 -0.10 -0.06 0.04 -0.04 1.67 1.51 1w2gB1 ARG 174 HG3 -0.13 0.14 0.09 -0.04 1.67 1.73 1w2gB1 ARG 174 HD2 -0.25 -0.02 0.05 -0.04 3.22 2.96 1w2gB1 ARG 174 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.96 1w2gB1 THR 175 H -0.22 0.57 -0.18 -0.55 8.28 7.90 1w2gB1 THR 175 HA -0.41 0.09 0.42 -0.75 4.39 3.74 1w2gB1 THR 175 HB -0.37 0.08 0.12 -0.04 4.32 4.11 1w2gB1 THR 175 HG23 -1.17 -0.05 -0.22 -0.04 1.22 -0.25 1w2gB1 GLY 176 H -0.09 0.55 -0.15 -0.55 8.43 8.20 1w2gB1 GLY 176 HA2 0.14 -0.05 0.41 -0.51 4.01 4.00 1w2gB1 GLY 176 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1w2gB1 ALA 177 H -0.08 0.40 -0.32 -0.55 8.40 7.85 1w2gB1 ALA 177 HA -0.05 0.04 0.50 -0.75 4.34 4.08 1w2gB1 ALA 177 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1w2gB1 VAL 178 H -0.17 0.56 -0.07 -0.55 8.24 8.02 1w2gB1 VAL 178 HA -0.16 -0.02 0.55 -0.75 4.13 3.74 1w2gB1 VAL 178 HB -0.33 0.09 0.19 -0.04 2.12 2.03 1w2gB1 VAL 178 HG13 -0.28 -0.04 -0.15 -0.04 0.97 0.46 1w2gB1 VAL 178 HG23 -0.19 0.06 0.06 -0.04 0.95 0.84 1w2gB1 TYR 179 H -0.11 0.65 -0.12 -0.55 8.29 8.16 1w2gB1 TYR 179 HA -0.25 -0.02 0.36 -0.75 4.56 3.90 1w2gB1 TYR 179 HB2 -0.11 0.17 0.18 -0.04 3.06 3.25 1w2gB1 TYR 179 HB3 -0.07 -0.01 -0.10 -0.04 2.98 2.76 1w2gB1 TYR 179 HD2 -0.01 0.00 -0.13 -0.04 7.15 6.97 1w2gB1 TYR 179 HE2 0.14 0.01 -0.37 -0.04 6.85 6.58 1w2gB1 ALA 180 H -0.03 0.43 -0.30 -0.55 8.40 7.95 1w2gB1 ALA 180 HA -0.12 0.01 0.37 -0.75 4.34 3.85 1w2gB1 ALA 180 HB3 -0.05 0.05 0.10 -0.04 1.41 1.46 1w2gB1 GLU 181 H -0.14 0.33 -0.31 -0.55 8.60 7.94 1w2gB1 GLU 181 HA -0.11 0.07 0.48 -0.75 4.29 3.99 1w2gB1 GLU 181 HB2 -0.15 0.07 0.19 -0.04 2.09 2.17 1w2gB1 GLU 181 HB3 -0.09 -0.06 0.04 -0.04 1.99 1.85 1w2gB1 GLU 181 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 1w2gB1 GLU 181 HG3 -0.09 0.33 0.16 -0.04 2.34 2.69 1w2gB1 LEU 182 H -0.29 0.60 -0.06 -0.55 8.37 8.06 1w2gB1 LEU 182 HA -0.17 0.01 0.40 -0.75 4.35 3.83 1w2gB1 LEU 182 HB2 -0.58 0.12 0.16 -0.04 1.64 1.30 1w2gB1 LEU 182 HB3 -0.30 0.01 -0.01 -0.04 1.64 1.30 1w2gB1 LEU 182 HG -0.38 0.20 -0.04 -0.04 1.64 1.38 1w2gB1 LEU 182 HD13 -0.47 -0.04 -0.08 -0.04 0.93 0.29 1w2gB1 LEU 182 HD23 -0.86 -0.02 -0.04 -0.04 0.89 -0.06 1w2gB1 ALA 183 H -0.82 0.58 -0.12 -0.55 8.40 7.50 1w2gB1 ALA 183 HA -1.87 0.06 0.38 -0.75 4.34 2.15 1w2gB1 ALA 183 HB3 -0.38 0.00 0.02 -0.04 1.41 1.02 1w2gB1 ALA 184 H -0.23 0.44 -0.23 -0.55 8.40 7.84 1w2gB1 ALA 184 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1w2gB1 ALA 184 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.44 1w2gB1 GLN 185 H -0.10 0.42 -0.26 -0.55 8.47 7.99 1w2gB1 GLN 185 HA 0.02 0.16 0.76 -0.75 4.36 4.54 1w2gB1 GLN 185 HB2 0.07 -0.04 0.11 -0.04 2.15 2.25 1w2gB1 GLN 185 HB3 0.02 -0.07 0.03 -0.04 2.02 1.95 1w2gB1 GLN 185 HG2 -0.02 0.44 0.20 -0.04 2.40 2.97 1w2gB1 GLN 185 HG3 0.16 -0.04 -0.11 -0.04 2.39 2.36 1w2gB1 GLN 185 HE21 0.22 0.01 -0.09 -0.04 6.97 7.07 1w2gB1 GLN 185 HE22 0.46 -0.02 -0.06 -0.04 7.69 8.03 1w2gB1 GLY 186 H -0.02 0.33 -0.40 -0.55 8.43 7.80 1w2gB1 GLY 186 HA2 0.41 0.08 0.38 -0.51 4.01 4.37 1w2gB1 GLY 186 HA3 0.17 -0.03 0.40 -0.51 4.01 4.04 1w2gB1 TRP 187 H 0.26 0.53 -0.01 -0.55 7.97 8.20 1w2gB1 TRP 187 HA 0.13 0.02 0.41 -0.75 4.62 4.43 1w2gB1 TRP 187 HB2 0.03 0.02 0.10 -0.04 3.23 3.33 1w2gB1 TRP 187 HB3 0.23 -0.08 0.08 -0.04 3.23 3.41 1w2gB1 TRP 187 HD1 0.06 0.05 -0.03 -0.04 7.22 7.25 1w2gB1 TRP 187 HE1 0.08 0.03 -0.14 -0.04 10.20 10.14 1w2gB1 TRP 187 HE3 0.51 0.05 -0.29 -0.04 7.59 7.82 1w2gB1 TRP 187 HZ2 0.08 0.12 -0.00 -0.04 7.44 7.60 1w2gB1 TRP 187 HZ3 0.31 -0.12 -0.22 -0.04 7.13 7.07 1w2gB1 TRP 187 HH2 0.02 -0.03 -0.25 -0.04 7.19 6.89 1w2gB1 GLY 188 H -0.34 0.14 0.19 -0.55 8.43 7.88 1w2gB1 GLY 188 HA2 -0.53 -0.03 0.33 -0.51 4.01 3.27 1w2gB1 GLY 188 HA3 -0.19 -0.02 0.40 -0.51 4.01 3.70 1w2gB1 GLY 189 H 0.12 0.44 -0.56 -0.55 8.43 7.88 1w2gB1 GLY 189 HA2 -0.08 -0.03 0.25 -0.51 4.01 3.63 1w2gB1 GLY 189 HA3 -0.12 0.29 0.72 -0.51 4.01 4.39 1w2gB1 ARG 190 H -0.19 0.25 0.14 -0.55 8.46 8.11 1w2gB1 ARG 190 HA 0.12 0.01 0.58 -0.75 4.34 4.29 1w2gB1 TRP 191 H 0.45 0.16 0.28 -0.55 7.97 8.32 1w2gB1 TRP 191 HA 0.26 0.26 1.12 -0.75 4.62 5.51 1w2gB1 TRP 191 HB2 0.14 0.12 0.17 -0.04 3.23 3.61 1w2gB1 TRP 191 HB3 0.14 -0.12 0.05 -0.04 3.23 3.25 1w2gB1 TRP 191 HD1 0.15 0.25 -0.13 -0.04 7.22 7.45 1w2gB1 TRP 191 HE1 0.37 0.60 -0.10 -0.04 10.20 11.02 1w2gB1 TRP 191 HE3 0.08 0.00 -0.11 -0.04 7.59 7.53 1w2gB1 TRP 191 HZ2 0.33 -0.04 -0.12 -0.04 7.44 7.58 1w2gB1 TRP 191 HZ3 -0.04 -0.10 -0.22 -0.04 7.13 6.73 1w2gB1 TRP 191 HH2 0.28 -0.14 -0.14 -0.04 7.19 7.15 1w2gB1 LEU 192 H 0.40 0.56 0.42 -0.55 8.37 9.20 1w2gB1 LEU 192 HA 0.22 0.13 0.74 -0.75 4.35 4.69 1w2gB1 LEU 192 HB2 0.11 0.03 -0.18 -0.04 1.64 1.56 1w2gB1 LEU 192 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.45 1w2gB1 LEU 192 HG 0.03 0.11 0.01 -0.04 1.64 1.75 1w2gB1 LEU 192 HD13 -0.55 0.01 -0.14 -0.04 0.93 0.21 1w2gB1 LEU 192 HD23 -0.02 -0.04 -0.04 -0.04 0.89 0.75 1w2gB1 VAL 193 H 0.12 0.23 0.14 -0.55 8.24 8.17 1w2gB1 VAL 193 HA 0.12 0.19 1.10 -0.75 4.13 4.79 1w2gB1 VAL 193 HB 0.06 0.00 0.15 -0.04 2.12 2.29 1w2gB1 VAL 193 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1w2gB1 VAL 193 HG23 0.09 -0.00 -0.06 -0.04 0.95 0.94 1w2gB1 VAL 194 H 0.04 0.77 0.36 -0.55 8.24 8.85 1w2gB1 VAL 194 HA 0.00 0.19 1.02 -0.75 4.13 4.59 1w2gB1 VAL 194 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 1w2gB1 VAL 194 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.60 1w2gB1 VAL 194 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 1w2gB1 GLY 195 H -0.01 0.11 0.15 -0.55 8.43 8.13 1w2gB1 GLY 195 HA2 -0.00 0.39 0.91 -0.51 4.01 4.80 1w2gB1 GLY 195 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1w2gB1 ALA 196 H -0.00 0.15 0.17 -0.55 8.40 8.18 1w2gB1 ALA 196 HA -0.01 0.14 0.40 -0.75 4.34 4.12 1w2gB1 ALA 196 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1w2gB1 ASP 197 H -0.01 0.02 -0.09 -0.55 8.40 7.77 1w2gB1 ASP 197 HA -0.02 0.18 0.45 -0.75 4.63 4.49 1w2gB1 ASP 197 HB2 -0.01 0.04 0.14 -0.04 2.71 2.83 1w2gB1 ASP 197 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 1w2gB1 VAL 198 H -0.02 0.31 -0.89 -0.55 8.24 7.09 1w2gB1 VAL 198 HA -0.03 -0.04 0.32 -0.75 4.13 3.63 1w2gB1 VAL 198 HB -0.03 -0.13 0.09 -0.04 2.12 2.01 1w2gB1 VAL 198 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 1w2gB1 VAL 198 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1w2gB1 ASP 199 H -0.04 0.08 0.13 -0.55 8.40 8.02 1w2gB1 ASP 199 HA -0.05 0.24 0.65 -0.75 4.63 4.72 1w2gB1 ASP 199 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 1w2gB1 ASP 199 HB3 -0.05 -0.04 0.18 -0.04 2.70 2.75 1w2gB1 PRO 200 HA -0.13 0.08 0.31 -0.51 4.44 4.19 1w2gB1 PRO 200 HB2 -0.09 -0.03 0.09 -0.04 2.28 2.22 1w2gB1 PRO 200 HB3 -0.11 0.18 -0.08 -0.04 2.02 1.97 1w2gB1 PRO 200 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 1w2gB1 PRO 200 HG3 -0.06 0.08 0.01 -0.04 2.03 2.01 1w2gB1 PRO 200 HD2 -0.05 0.02 0.23 -0.04 3.68 3.83 1w2gB1 PRO 200 HD3 -0.05 0.47 0.38 -0.04 3.65 4.40 1w2gB1 GLY 201 H -0.08 0.13 -0.08 -0.55 8.43 7.85 1w2gB1 GLY 201 HA2 -0.12 0.14 0.33 -0.51 4.01 3.85 1w2gB1 GLY 201 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 1w2gB1 ARG 202 H -0.08 0.05 -0.23 -0.55 8.46 7.65 1w2gB1 ARG 202 HA -0.07 0.13 0.45 -0.75 4.34 4.09 1w2gB1 ARG 202 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 1w2gB1 ARG 202 HB3 -0.07 0.01 0.05 -0.04 1.80 1.76 1w2gB1 LEU 203 H -0.13 0.49 -0.17 -0.55 8.37 8.02 1w2gB1 LEU 203 HA -0.16 -0.00 0.33 -0.75 4.35 3.76 1w2gB1 LEU 203 HB2 -0.12 -0.01 -0.02 -0.04 1.64 1.45 1w2gB1 LEU 203 HB3 -0.19 0.11 0.10 -0.04 1.64 1.62 1w2gB1 LEU 203 HG -0.20 0.04 -0.27 -0.04 1.64 1.17 1w2gB1 LEU 203 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.64 1w2gB1 LEU 203 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.57 1w2gB1 ALA 204 H -0.29 0.64 -0.18 -0.55 8.40 8.03 1w2gB1 ALA 204 HA -0.61 0.01 0.34 -0.75 4.34 3.33 1w2gB1 ALA 204 HB3 -0.68 0.03 -0.06 -0.04 1.41 0.65 1w2gB1 ALA 205 H -0.14 0.29 -0.26 -0.55 8.40 7.74 1w2gB1 ALA 205 HA -0.01 0.11 0.43 -0.75 4.34 4.12 1w2gB1 ALA 205 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1w2gB1 THR 206 H -0.13 0.42 -0.33 -0.55 8.28 7.69 1w2gB1 THR 206 HA -0.06 0.04 0.47 -0.75 4.39 4.08 1w2gB1 THR 206 HB -0.24 0.07 0.10 -0.04 4.32 4.21 1w2gB1 THR 206 HG23 -0.17 -0.03 -0.08 -0.04 1.22 0.90 1w2gB1 LEU 207 H -0.24 0.45 -0.05 -0.55 8.37 7.99 1w2gB1 LEU 207 HA -1.11 0.00 0.40 -0.75 4.35 2.88 1w2gB1 LEU 207 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 1w2gB1 LEU 207 HB3 -0.34 -0.05 -0.09 -0.04 1.64 1.12 1w2gB1 LEU 207 HG -0.42 0.16 0.01 -0.04 1.64 1.34 1w2gB1 LEU 207 HD13 -0.08 -0.05 -0.19 -0.04 0.93 0.57 1w2gB1 LEU 207 HD23 -1.15 -0.03 -0.14 -0.04 0.89 -0.47 1w2gB1 ALA 208 H 0.08 0.45 -0.29 -0.55 8.40 8.11 1w2gB1 ALA 208 HA 0.17 0.09 0.64 -0.75 4.34 4.49 1w2gB1 ALA 208 HB3 0.19 -0.02 -0.03 -0.04 1.41 1.51