============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 23 1.000 1.360 -2.096 -7.780 -99.200 -91.000 HIS 29 0.900 -0.038 6.471 -3.603 -99.200 -91.000 PHE 31 1.000 0.026 1.580 -0.125 -99.200 -91.000 HIS 32 0.900 5.263 -5.846 0.981 -99.200 -91.000 TRP 39 1.040 -3.756 1.269 5.826 -99.200 -91.000 TRP6 39 1.020 -2.470 2.763 7.188 -99.200 -91.000 HIS 43 0.900 -8.562 3.719 8.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iymA14 ALA 127 HA 0.00 -0.00 0.16 -0.75 4.34 3.75 1iymA14 ALA 127 HB3 -0.00 -0.03 -0.05 -0.04 1.41 1.29 1iymA14 MET 128 H -0.00 0.14 0.02 -0.55 8.47 8.08 1iymA14 MET 128 HA -0.00 -0.07 0.36 -0.75 4.52 4.06 1iymA14 MET 128 HB2 -0.00 -0.01 -0.11 -0.04 2.15 1.98 1iymA14 MET 128 HB3 -0.00 0.12 0.02 -0.04 2.03 2.13 1iymA14 MET 128 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.53 1iymA14 MET 128 HG3 -0.00 -0.03 -0.03 -0.04 2.56 2.45 1iymA14 MET 128 HE3 -0.00 -0.00 -0.10 -0.04 2.10 1.95 1iymA14 ASP 129 H -0.01 0.05 0.02 -0.55 8.40 7.92 1iymA14 ASP 129 HA -0.01 0.04 0.31 -0.75 4.63 4.22 1iymA14 ASP 129 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 1iymA14 ASP 129 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 1iymA14 ASP 130 H -0.01 0.18 0.15 -0.55 8.40 8.17 1iymA14 ASP 130 HA -0.01 0.15 0.70 -0.75 4.63 4.72 1iymA14 ASP 130 HB2 -0.00 -0.06 0.15 -0.04 2.71 2.75 1iymA14 ASP 130 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.80 1iymA14 GLY 131 H -0.01 0.18 -0.60 -0.55 8.43 7.45 1iymA14 GLY 131 HA2 -0.01 0.01 0.22 -0.51 4.01 3.72 1iymA14 GLY 131 HA3 -0.01 0.20 0.92 -0.51 4.01 4.60 1iymA14 VAL 132 H -0.03 0.12 0.13 -0.55 8.24 7.92 1iymA14 VAL 132 HA -0.06 0.05 0.48 -0.75 4.13 3.84 1iymA14 VAL 132 HB -0.10 -0.01 0.11 -0.04 2.12 2.08 1iymA14 VAL 132 HG13 -0.23 -0.03 0.04 -0.04 0.97 0.71 1iymA14 VAL 132 HG23 0.01 0.01 0.07 -0.04 0.95 0.99 1iymA14 GLU 133 H -0.11 0.14 0.17 -0.55 8.60 8.26 1iymA14 GLU 133 HA -0.07 0.16 0.79 -0.75 4.29 4.42 1iymA14 GLU 133 HB2 -0.06 -0.00 0.04 -0.04 2.09 2.02 1iymA14 GLU 133 HB3 -0.04 0.04 -0.19 -0.04 1.99 1.75 1iymA14 GLU 133 HG2 -0.02 0.06 -0.12 -0.04 2.34 2.22 1iymA14 GLU 133 HG3 -0.03 0.04 -0.21 -0.04 2.34 2.09 1iymA14 CYS 134 H -0.05 0.20 0.02 -0.55 8.50 8.13 1iymA14 CYS 134 HA -0.06 0.14 0.62 -0.75 4.58 4.53 1iymA14 CYS 134 HB2 -0.03 0.22 0.19 -0.04 2.97 3.31 1iymA14 CYS 134 HB3 0.07 -0.23 0.33 -0.04 2.97 3.10 1iymA14 ALA 135 H 0.15 0.22 0.18 -0.55 8.40 8.41 1iymA14 ALA 135 HA -0.05 0.14 0.30 -0.75 4.34 3.97 1iymA14 ALA 135 HB3 -0.20 0.03 0.00 -0.04 1.41 1.20 1iymA14 VAL 136 H 0.01 -0.25 -0.69 -0.55 8.24 6.75 1iymA14 VAL 136 HA 0.06 0.32 0.74 -0.75 4.13 4.49 1iymA14 VAL 136 HB 0.08 -0.30 0.08 -0.04 2.12 1.94 1iymA14 VAL 136 HG13 0.16 0.04 -0.14 -0.04 0.97 0.99 1iymA14 VAL 136 HG23 -0.09 0.06 -0.18 -0.04 0.95 0.70 1iymA14 CYS 137 H 0.10 -0.12 0.07 -0.55 8.50 8.00 1iymA14 CYS 137 HA 0.05 0.30 0.72 -0.75 4.58 4.89 1iymA14 CYS 137 HB2 0.02 0.10 0.07 -0.04 2.97 3.12 1iymA14 CYS 137 HB3 0.05 -0.06 0.05 -0.04 2.97 2.97 1iymA14 LEU 138 H 0.06 -0.06 -0.04 -0.55 8.37 7.77 1iymA14 LEU 138 HA 0.01 -0.03 0.31 -0.75 4.35 3.89 1iymA14 LEU 138 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 1iymA14 LEU 138 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 1iymA14 LEU 138 HG 0.02 -0.10 -0.72 -0.04 1.64 0.80 1iymA14 LEU 138 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 1iymA14 LEU 138 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 1iymA14 ALA 139 H 0.10 -0.12 -0.13 -0.55 8.40 7.70 1iymA14 ALA 139 HA 0.04 0.25 0.84 -0.75 4.34 4.71 1iymA14 ALA 139 HB3 0.08 0.00 -0.04 -0.04 1.41 1.41 1iymA14 GLU 140 H 0.03 0.20 0.09 -0.55 8.60 8.38 1iymA14 GLU 140 HA 0.00 0.02 0.30 -0.75 4.29 3.87 1iymA14 GLU 140 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1iymA14 GLU 140 HB3 0.02 0.01 -0.07 -0.04 1.99 1.91 1iymA14 GLU 140 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1iymA14 GLU 140 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1iymA14 LEU 141 H -0.02 0.16 0.18 -0.55 8.37 8.14 1iymA14 LEU 141 HA 0.04 -0.06 0.41 -0.75 4.35 3.99 1iymA14 LEU 141 HB2 -0.06 0.05 0.21 -0.04 1.64 1.80 1iymA14 LEU 141 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1iymA14 LEU 141 HG -0.25 0.03 0.05 -0.04 1.64 1.43 1iymA14 LEU 141 HD13 -0.24 -0.00 -0.10 -0.04 0.93 0.55 1iymA14 LEU 141 HD23 -0.46 -0.04 -0.09 -0.04 0.89 0.27 1iymA14 GLU 142 H 0.10 0.11 0.29 -0.55 8.60 8.56 1iymA14 GLU 142 HA 0.03 0.18 0.88 -0.75 4.29 4.62 1iymA14 GLU 142 HB2 0.04 0.00 0.07 -0.04 2.09 2.16 1iymA14 GLU 142 HB3 0.03 -0.06 0.14 -0.04 1.99 2.06 1iymA14 GLU 142 HG2 0.03 0.01 -0.55 -0.04 2.34 1.79 1iymA14 GLU 142 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 1iymA14 ASP 143 H 0.03 0.12 0.16 -0.55 8.40 8.16 1iymA14 ASP 143 HA 0.04 0.05 0.48 -0.75 4.63 4.44 1iymA14 ASP 143 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1iymA14 ASP 143 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1iymA14 GLY 144 H 0.03 0.18 0.19 -0.55 8.43 8.28 1iymA14 GLY 144 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 1iymA14 GLY 144 HA3 0.02 0.21 0.84 -0.51 4.01 4.57 1iymA14 GLU 145 H 0.06 0.24 -0.14 -0.55 8.60 8.21 1iymA14 GLU 145 HA 0.04 0.20 0.87 -0.75 4.29 4.65 1iymA14 GLU 145 HB2 0.24 0.04 -0.00 -0.04 2.09 2.33 1iymA14 GLU 145 HB3 0.20 -0.19 0.11 -0.04 1.99 2.06 1iymA14 GLU 145 HG2 0.07 0.16 -0.19 -0.04 2.34 2.33 1iymA14 GLU 145 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1iymA14 GLU 146 H 0.13 0.02 0.11 -0.55 8.60 8.31 1iymA14 GLU 146 HA 0.06 0.24 0.95 -0.75 4.29 4.80 1iymA14 GLU 146 HB2 0.06 -0.12 0.21 -0.04 2.09 2.20 1iymA14 GLU 146 HB3 0.05 0.12 0.14 -0.04 1.99 2.26 1iymA14 GLU 146 HG2 0.05 0.06 -0.46 -0.04 2.34 1.95 1iymA14 GLU 146 HG3 0.04 0.01 -0.05 -0.04 2.34 2.29 1iymA14 ALA 147 H 0.01 0.18 -0.07 -0.55 8.40 7.99 1iymA14 ALA 147 HA -0.14 -0.04 0.20 -0.75 4.34 3.61 1iymA14 ALA 147 HB3 -0.38 -0.00 -0.14 -0.04 1.41 0.85 1iymA14 ARG 148 H -0.37 0.14 0.13 -0.55 8.46 7.81 1iymA14 ARG 148 HA 0.00 0.11 0.70 -0.75 4.34 4.40 1iymA14 ARG 148 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 1iymA14 ARG 148 HB3 0.04 0.04 -0.00 -0.04 1.80 1.83 1iymA14 ARG 148 HG2 0.03 0.30 -0.30 -0.04 1.67 1.66 1iymA14 ARG 148 HG3 0.02 -0.02 -0.52 -0.04 1.67 1.10 1iymA14 ARG 148 HD2 0.05 -0.06 0.01 -0.04 3.22 3.19 1iymA14 ARG 148 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1iymA14 PHE 149 H 0.34 0.18 0.09 -0.55 8.34 8.39 1iymA14 PHE 149 HA 0.01 0.34 0.68 -0.75 4.62 4.90 1iymA14 PHE 149 HB2 -0.01 0.01 -0.01 -0.04 3.15 3.09 1iymA14 PHE 149 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.00 1iymA14 PHE 149 HD2 -0.05 0.23 -0.01 -0.04 7.28 7.40 1iymA14 PHE 149 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 1iymA14 PHE 149 HZ -0.07 0.01 -0.08 -0.04 7.32 7.15 1iymA14 LEU 150 H 0.16 0.07 0.11 -0.55 8.37 8.16 1iymA14 LEU 150 HA 0.10 0.30 0.80 -0.75 4.35 4.79 1iymA14 LEU 150 HB2 0.09 -0.33 0.18 -0.04 1.64 1.54 1iymA14 LEU 150 HB3 0.08 0.13 0.14 -0.04 1.64 1.95 1iymA14 LEU 150 HG 0.20 0.07 0.09 -0.04 1.64 1.97 1iymA14 LEU 150 HD13 0.10 0.00 -0.02 -0.04 0.93 0.97 1iymA14 LEU 150 HD23 0.10 0.05 -0.29 -0.04 0.89 0.71 1iymA14 PRO 151 HA 0.03 0.14 0.38 -0.51 4.44 4.48 1iymA14 PRO 151 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 1iymA14 PRO 151 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1iymA14 PRO 151 HG2 0.03 0.08 0.04 -0.04 2.03 2.14 1iymA14 PRO 151 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1iymA14 PRO 151 HD2 0.06 0.07 0.22 -0.04 3.68 3.98 1iymA14 PRO 151 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 1iymA14 ARG 152 H 0.04 -0.10 -0.44 -0.55 8.46 7.40 1iymA14 ARG 152 HA 0.01 0.22 0.68 -0.75 4.34 4.49 1iymA14 ARG 152 HB2 0.03 -0.18 0.06 -0.04 1.90 1.77 1iymA14 ARG 152 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1iymA14 ARG 152 HG2 0.03 0.01 -0.10 -0.04 1.67 1.57 1iymA14 ARG 152 HG3 0.05 -0.14 0.04 -0.04 1.67 1.58 1iymA14 ARG 152 HD2 0.04 -0.02 -0.42 -0.04 3.22 2.78 1iymA14 ARG 152 HD3 0.04 -0.23 -0.08 -0.04 3.22 2.90 1iymA14 CYS 153 H 0.00 -0.14 0.00 -0.55 8.50 7.81 1iymA14 CYS 153 HA -0.09 0.31 0.92 -0.75 4.58 4.97 1iymA14 CYS 153 HB2 -0.56 0.02 0.01 -0.04 2.97 2.40 1iymA14 CYS 153 HB3 -0.10 0.10 0.00 -0.04 2.97 2.93 1iymA14 GLY 154 H -0.02 -0.11 0.23 -0.55 8.43 7.98 1iymA14 GLY 154 HA2 0.09 0.13 0.32 -0.51 4.01 4.05 1iymA14 GLY 154 HA3 -0.02 0.28 0.89 -0.51 4.01 4.65 1iymA14 HIS 155 H -0.15 -0.09 0.09 -0.55 8.41 7.71 1iymA14 HIS 155 HA -0.16 0.09 0.43 -0.75 4.63 4.23 1iymA14 HIS 155 HB2 0.29 -0.13 0.20 -0.04 3.26 3.59 1iymA14 HIS 155 HB3 -0.27 0.06 0.03 -0.04 3.20 2.97 1iymA14 HIS 155 HD2 0.13 -0.20 0.08 -0.04 6.97 6.93 1iymA14 HIS 155 HE1 0.01 0.08 -0.04 -0.04 7.75 7.76 1iymA14 GLY 156 H -0.38 0.12 0.23 -0.55 8.43 7.86 1iymA14 GLY 156 HA2 -0.75 0.45 0.77 -0.51 4.01 3.97 1iymA14 GLY 156 HA3 -1.22 -0.01 0.22 -0.51 4.01 2.48 1iymA14 PHE 157 H -0.24 0.63 0.33 -0.55 8.34 8.50 1iymA14 PHE 157 HA -0.28 0.10 0.90 -0.75 4.62 4.59 1iymA14 PHE 157 HB2 -0.14 0.14 0.08 -0.04 3.15 3.18 1iymA14 PHE 157 HB3 -0.17 -0.12 0.07 -0.04 3.06 2.80 1iymA14 PHE 157 HD2 -0.20 -0.00 0.03 -0.04 7.28 7.06 1iymA14 PHE 157 HE2 -0.16 0.02 -0.01 -0.04 7.38 7.18 1iymA14 PHE 157 HZ -0.27 -0.07 0.01 -0.04 7.32 6.94 1iymA14 HIS 158 H -0.08 0.05 0.15 -0.55 8.41 8.00 1iymA14 HIS 158 HA -0.03 0.10 0.23 -0.75 4.63 4.17 1iymA14 HIS 158 HB2 0.03 -0.07 0.19 -0.04 3.26 3.37 1iymA14 HIS 158 HB3 0.02 -0.19 0.11 -0.04 3.20 3.10 1iymA14 HIS 158 HD2 0.00 -0.12 0.11 -0.04 6.97 6.91 1iymA14 HIS 158 HE1 -0.01 0.09 -0.01 -0.04 7.75 7.77 1iymA14 ALA 159 H 0.15 0.12 0.16 -0.55 8.40 8.28 1iymA14 ALA 159 HA 0.07 0.15 0.53 -0.75 4.34 4.34 1iymA14 ALA 159 HB3 0.06 -0.00 0.18 -0.04 1.41 1.60 1iymA14 GLU 160 H 0.11 -0.06 -0.09 -0.55 8.60 8.01 1iymA14 GLU 160 HA 0.05 0.23 0.60 -0.75 4.29 4.41 1iymA14 GLU 160 HB2 -0.00 -0.09 0.10 -0.04 2.09 2.06 1iymA14 GLU 160 HB3 0.01 0.11 0.04 -0.04 1.99 2.11 1iymA14 GLU 160 HG2 0.02 -0.16 0.11 -0.04 2.34 2.28 1iymA14 GLU 160 HG3 -0.01 0.10 0.04 -0.04 2.34 2.43 1iymA14 CYS 161 H 0.13 -0.01 -0.06 -0.55 8.50 8.02 1iymA14 CYS 161 HA 0.10 0.17 0.38 -0.75 4.58 4.48 1iymA14 CYS 161 HB2 0.17 -0.07 0.06 -0.04 2.97 3.08 1iymA14 CYS 161 HB3 0.12 0.05 0.04 -0.04 2.97 3.14 1iymA14 VAL 162 H 0.13 0.26 -0.43 -0.55 8.24 7.65 1iymA14 VAL 162 HA 0.05 0.02 0.31 -0.75 4.13 3.75 1iymA14 VAL 162 HB 0.11 0.02 -0.05 -0.04 2.12 2.15 1iymA14 VAL 162 HG13 0.08 -0.06 -0.13 -0.04 0.97 0.81 1iymA14 VAL 162 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 1iymA14 ASP 163 H 0.09 0.13 -0.78 -0.55 8.40 7.30 1iymA14 ASP 163 HA 0.07 0.08 0.53 -0.75 4.63 4.55 1iymA14 ASP 163 HB2 0.06 0.09 0.26 -0.04 2.71 3.07 1iymA14 ASP 163 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 1iymA14 MET 164 H 0.08 0.50 0.01 -0.55 8.47 8.51 1iymA14 MET 164 HA 0.02 0.03 0.40 -0.75 4.52 4.22 1iymA14 MET 164 HB2 0.09 0.01 0.05 -0.04 2.15 2.26 1iymA14 MET 164 HB3 0.04 0.01 0.06 -0.04 2.03 2.09 1iymA14 MET 164 HG2 0.03 -0.02 0.03 -0.04 2.63 2.62 1iymA14 MET 164 HG3 0.05 0.19 0.07 -0.04 2.56 2.83 1iymA14 MET 164 HE3 0.05 -0.00 -0.05 -0.04 2.10 2.05 1iymA14 TRP 165 H 0.23 0.26 -0.66 -0.55 7.97 7.26 1iymA14 TRP 165 HA -0.04 0.06 0.40 -0.75 4.62 4.29 1iymA14 TRP 165 HB2 -0.06 -0.10 -0.00 -0.04 3.23 3.03 1iymA14 TRP 165 HB3 -0.08 0.07 0.03 -0.04 3.23 3.21 1iymA14 TRP 165 HD1 -0.09 0.13 -0.25 -0.04 7.22 6.98 1iymA14 TRP 165 HE1 -0.07 0.00 -0.24 -0.04 10.20 9.85 1iymA14 TRP 165 HE3 -0.03 -0.03 -0.04 -0.04 7.59 7.45 1iymA14 TRP 165 HZ2 -0.04 0.03 0.01 -0.04 7.44 7.40 1iymA14 TRP 165 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1iymA14 TRP 165 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 1iymA14 LEU 166 H 0.10 0.23 -0.54 -0.55 8.37 7.62 1iymA14 LEU 166 HA 0.02 0.35 0.58 -0.75 4.35 4.55 1iymA14 LEU 166 HB2 0.03 0.10 0.28 -0.04 1.64 2.02 1iymA14 LEU 166 HB3 0.02 -0.14 -0.00 -0.04 1.64 1.48 1iymA14 LEU 166 HG 0.16 0.23 0.13 -0.04 1.64 2.12 1iymA14 LEU 166 HD13 0.06 -0.05 0.00 -0.04 0.93 0.91 1iymA14 LEU 166 HD23 0.11 -0.01 0.06 -0.04 0.89 1.01 1iymA14 GLY 167 H -0.04 0.27 0.03 -0.55 8.43 8.14 1iymA14 GLY 167 HA2 -0.07 -0.05 0.26 -0.51 4.01 3.64 1iymA14 GLY 167 HA3 -0.13 0.07 0.28 -0.51 4.01 3.73 1iymA14 SER 168 H -0.09 -0.05 -0.95 -0.55 8.46 6.82 1iymA14 SER 168 HA -0.08 -0.08 0.29 -0.75 4.49 3.86 1iymA14 SER 168 HB2 -0.41 0.13 0.03 -0.04 3.95 3.66 1iymA14 SER 168 HB3 -0.25 -0.12 0.06 -0.04 3.93 3.59 1iymA14 HIS 169 H -0.39 0.56 0.09 -0.55 8.41 8.12 1iymA14 HIS 169 HA -0.05 -0.02 0.53 -0.75 4.63 4.33 1iymA14 HIS 169 HB2 -0.30 0.28 0.27 -0.04 3.26 3.47 1iymA14 HIS 169 HB3 -0.01 -0.13 0.01 -0.04 3.20 3.03 1iymA14 HIS 169 HD2 -0.09 -0.03 -0.10 -0.04 6.97 6.71 1iymA14 HIS 169 HE1 -0.24 -0.02 0.00 -0.04 7.75 7.45 1iymA14 SER 170 H 0.08 0.21 0.20 -0.55 8.46 8.40 1iymA14 SER 170 HA 0.07 0.18 0.67 -0.75 4.49 4.66 1iymA14 SER 170 HB2 0.04 -0.13 0.28 -0.04 3.95 4.11 1iymA14 SER 170 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 1iymA14 THR 171 H 0.15 0.25 -0.83 -0.55 8.28 7.30 1iymA14 THR 171 HA 0.07 0.09 0.75 -0.75 4.39 4.54 1iymA14 THR 171 HB 0.06 -0.14 -0.45 -0.04 4.32 3.74 1iymA14 THR 171 HG23 0.03 0.02 -0.20 -0.04 1.22 1.04 1iymA14 CYS 172 H 0.07 0.08 -0.20 -0.55 8.50 7.90 1iymA14 CYS 172 HA -0.08 0.21 0.45 -0.75 4.58 4.41 1iymA14 CYS 172 HB2 0.11 0.16 0.16 -0.04 2.97 3.35 1iymA14 CYS 172 HB3 0.09 -0.46 0.25 -0.04 2.97 2.81 1iymA14 PRO 173 HA -0.24 0.23 0.34 -0.51 4.44 4.26 1iymA14 PRO 173 HB2 -2.06 -0.00 -0.11 -0.04 2.28 0.07 1iymA14 PRO 173 HB3 -4.07 0.15 0.02 -0.04 2.02 -1.92 1iymA14 PRO 173 HG2 -3.64 -0.08 -0.01 -0.04 2.03 -1.74 1iymA14 PRO 173 HG3 -1.42 0.06 0.02 -0.04 2.03 0.65 1iymA14 PRO 173 HD2 -1.24 -0.02 0.20 -0.04 3.68 2.57 1iymA14 PRO 173 HD3 -0.57 0.33 0.22 -0.04 3.65 3.58 1iymA14 LEU 174 H -0.41 -0.06 -0.20 -0.55 8.37 7.15 1iymA14 LEU 174 HA -0.23 0.32 0.87 -0.75 4.35 4.56 1iymA14 LEU 174 HB2 0.15 -0.04 0.02 -0.04 1.64 1.73 1iymA14 LEU 174 HB3 -0.24 -0.12 0.07 -0.04 1.64 1.32 1iymA14 LEU 174 HG -0.23 0.06 -0.14 -0.04 1.64 1.30 1iymA14 LEU 174 HD13 -0.11 0.03 0.04 -0.04 0.93 0.85 1iymA14 LEU 174 HD23 -0.52 -0.01 -0.01 -0.04 0.89 0.31 1iymA14 CYS 175 H 0.06 -0.20 -0.04 -0.55 8.50 7.78 1iymA14 CYS 175 HA 0.04 0.33 0.92 -0.75 4.58 5.12 1iymA14 CYS 175 HB2 0.14 0.10 0.02 -0.04 2.97 3.19 1iymA14 CYS 175 HB3 0.34 -0.00 -0.01 -0.04 2.97 3.26 1iymA14 ARG 176 H 0.07 -0.24 0.06 -0.55 8.46 7.80 1iymA14 ARG 176 HA 0.06 0.24 0.24 -0.75 4.34 4.14 1iymA14 ARG 176 HB2 0.03 0.20 0.49 -0.04 1.90 2.57 1iymA14 ARG 176 HB3 0.01 -0.09 0.20 -0.04 1.80 1.86 1iymA14 ARG 176 HG2 0.10 0.07 -0.23 -0.04 1.67 1.57 1iymA14 ARG 176 HG3 0.05 0.00 -1.05 -0.04 1.67 0.63 1iymA14 ARG 176 HD2 0.06 0.01 -0.11 -0.04 3.22 3.14 1iymA14 ARG 176 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1iymA14 LEU 177 H 0.08 -0.11 0.06 -0.55 8.37 7.85 1iymA14 LEU 177 HA 0.04 0.18 0.55 -0.75 4.35 4.36 1iymA14 LEU 177 HB2 0.06 -0.19 0.19 -0.04 1.64 1.66 1iymA14 LEU 177 HB3 0.04 0.15 0.06 -0.04 1.64 1.84 1iymA14 LEU 177 HG 0.06 -0.07 -0.12 -0.04 1.64 1.47 1iymA14 LEU 177 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1iymA14 LEU 177 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 1iymA14 THR 178 H 0.03 0.33 0.20 -0.55 8.28 8.30 1iymA14 THR 178 HA 0.04 -0.04 0.35 -0.75 4.39 3.99 1iymA14 THR 178 HB 0.03 0.02 0.06 -0.04 4.32 4.38 1iymA14 THR 178 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1iymA14 VAL 179 H 0.04 0.29 0.31 -0.55 8.24 8.34 1iymA14 VAL 179 HA 0.03 0.20 0.89 -0.75 4.13 4.50 1iymA14 VAL 179 HB 0.04 0.04 0.02 -0.04 2.12 2.18 1iymA14 VAL 179 HG13 0.04 -0.03 0.10 -0.04 0.97 1.04 1iymA14 VAL 179 HG23 0.06 0.06 -0.06 -0.04 0.95 0.97 1iymA14 VAL 180 H 0.03 0.07 0.12 -0.55 8.24 7.91 1iymA14 VAL 180 HA 0.02 0.15 0.93 -0.75 4.13 4.48 1iymA14 VAL 180 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1iymA14 VAL 180 HG13 0.03 0.03 -0.03 -0.04 0.97 0.95 1iymA14 VAL 180 HG23 0.03 0.01 0.19 -0.04 0.95 1.14 1iymA14 VAL 181 H 0.02 0.21 -0.02 -0.55 8.24 7.90 1iymA14 VAL 181 HA 0.01 0.20 0.52 -0.75 4.13 4.11 1iymA14 VAL 181 HB 0.01 0.03 -0.09 -0.04 2.12 2.04 1iymA14 VAL 181 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1iymA14 VAL 181 HG23 0.01 0.01 0.01 -0.04 0.95 0.94