============================================================================= 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 1.501 -2.347 -7.247 -99.200 -91.000 HIS 29 0.900 0.190 6.334 -3.623 -99.200 -91.000 PHE 31 1.000 0.123 1.537 -0.255 -99.200 -91.000 HIS 32 0.900 5.291 -5.472 1.203 -99.200 -91.000 TRP 39 1.040 -3.663 1.181 5.911 -99.200 -91.000 TRP6 39 1.020 -2.365 2.617 7.323 -99.200 -91.000 HIS 43 0.900 -8.705 3.790 8.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iymA7 ALA 127 HA -0.01 -0.09 0.13 -0.75 4.34 3.62 1iymA7 ALA 127 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1iymA7 MET 128 H -0.00 0.04 0.04 -0.55 8.47 8.00 1iymA7 MET 128 HA -0.00 -0.05 0.31 -0.75 4.52 4.03 1iymA7 MET 128 HB2 -0.00 0.29 -0.20 -0.04 2.15 2.19 1iymA7 MET 128 HB3 -0.00 -0.16 0.16 -0.04 2.03 1.99 1iymA7 MET 128 HG2 -0.00 -0.03 0.00 -0.04 2.63 2.56 1iymA7 MET 128 HG3 -0.00 0.02 -0.20 -0.04 2.56 2.33 1iymA7 MET 128 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 1iymA7 ASP 129 H -0.00 0.02 0.13 -0.55 8.40 8.00 1iymA7 ASP 129 HA -0.01 -0.01 0.39 -0.75 4.63 4.26 1iymA7 ASP 129 HB2 -0.00 -0.03 0.19 -0.04 2.71 2.82 1iymA7 ASP 129 HB3 -0.00 0.00 0.01 -0.04 2.70 2.66 1iymA7 ASP 130 H -0.01 0.21 0.27 -0.55 8.40 8.32 1iymA7 ASP 130 HA -0.01 -0.05 0.39 -0.75 4.63 4.20 1iymA7 ASP 130 HB2 -0.02 -0.17 -0.01 -0.04 2.71 2.47 1iymA7 ASP 130 HB3 -0.01 0.23 -0.17 -0.04 2.70 2.71 1iymA7 GLY 131 H -0.02 0.08 -0.04 -0.55 8.43 7.90 1iymA7 GLY 131 HA2 -0.02 0.25 0.90 -0.51 4.01 4.63 1iymA7 GLY 131 HA3 -0.02 -0.07 0.37 -0.51 4.01 3.78 1iymA7 VAL 132 H -0.04 0.11 0.13 -0.55 8.24 7.90 1iymA7 VAL 132 HA -0.10 0.11 0.61 -0.75 4.13 3.99 1iymA7 VAL 132 HB -0.11 -0.03 0.20 -0.04 2.12 2.14 1iymA7 VAL 132 HG13 -0.34 -0.01 0.02 -0.04 0.97 0.60 1iymA7 VAL 132 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 1iymA7 GLU 133 H -0.15 0.22 0.17 -0.55 8.60 8.29 1iymA7 GLU 133 HA -0.10 0.10 0.77 -0.75 4.29 4.30 1iymA7 GLU 133 HB2 -0.09 0.05 0.05 -0.04 2.09 2.06 1iymA7 GLU 133 HB3 -0.07 0.03 -0.19 -0.04 1.99 1.72 1iymA7 GLU 133 HG2 -0.04 0.07 -0.10 -0.04 2.34 2.23 1iymA7 GLU 133 HG3 -0.05 -0.05 -0.15 -0.04 2.34 2.04 1iymA7 CYS 134 H -0.09 0.19 0.03 -0.55 8.50 8.09 1iymA7 CYS 134 HA -0.08 0.09 0.51 -0.75 4.58 4.34 1iymA7 CYS 134 HB2 -0.06 0.25 0.18 -0.04 2.97 3.30 1iymA7 CYS 134 HB3 0.05 -0.24 0.29 -0.04 2.97 3.03 1iymA7 ALA 135 H 0.20 0.18 0.20 -0.55 8.40 8.44 1iymA7 ALA 135 HA -0.08 0.16 0.31 -0.75 4.34 3.98 1iymA7 ALA 135 HB3 -0.23 0.02 -0.04 -0.04 1.41 1.12 1iymA7 VAL 136 H -0.03 -0.25 -0.65 -0.55 8.24 6.75 1iymA7 VAL 136 HA 0.01 0.32 0.75 -0.75 4.13 4.46 1iymA7 VAL 136 HB 0.05 -0.31 0.10 -0.04 2.12 1.91 1iymA7 VAL 136 HG13 0.17 0.05 -0.11 -0.04 0.97 1.05 1iymA7 VAL 136 HG23 -0.17 0.05 -0.15 -0.04 0.95 0.64 1iymA7 CYS 137 H 0.08 -0.11 0.07 -0.55 8.50 7.99 1iymA7 CYS 137 HA 0.05 0.30 0.72 -0.75 4.58 4.89 1iymA7 CYS 137 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 1iymA7 CYS 137 HB3 0.06 -0.06 0.05 -0.04 2.97 2.98 1iymA7 LEU 138 H 0.03 -0.01 -0.12 -0.55 8.37 7.73 1iymA7 LEU 138 HA -0.00 0.02 0.28 -0.75 4.35 3.89 1iymA7 LEU 138 HB2 0.01 0.20 -0.13 -0.04 1.64 1.68 1iymA7 LEU 138 HB3 0.00 -0.05 0.12 -0.04 1.64 1.67 1iymA7 LEU 138 HG -0.00 0.01 -0.41 -0.04 1.64 1.19 1iymA7 LEU 138 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1iymA7 LEU 138 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1iymA7 ALA 139 H 0.08 -0.11 -0.22 -0.55 8.40 7.61 1iymA7 ALA 139 HA 0.03 0.24 0.88 -0.75 4.34 4.74 1iymA7 ALA 139 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 1iymA7 GLU 140 H 0.02 0.19 0.09 -0.55 8.60 8.36 1iymA7 GLU 140 HA -0.00 0.02 0.33 -0.75 4.29 3.89 1iymA7 GLU 140 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 1iymA7 GLU 140 HB3 0.02 0.01 -0.09 -0.04 1.99 1.89 1iymA7 GLU 140 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.31 1iymA7 GLU 140 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1iymA7 LEU 141 H -0.04 0.16 0.21 -0.55 8.37 8.15 1iymA7 LEU 141 HA 0.09 -0.04 0.41 -0.75 4.35 4.05 1iymA7 LEU 141 HB2 -0.06 0.00 0.22 -0.04 1.64 1.76 1iymA7 LEU 141 HB3 -0.05 -0.00 0.04 -0.04 1.64 1.59 1iymA7 LEU 141 HG -0.29 0.02 0.07 -0.04 1.64 1.40 1iymA7 LEU 141 HD13 -0.28 0.06 -0.04 -0.04 0.93 0.63 1iymA7 LEU 141 HD23 -0.83 -0.01 -0.14 -0.04 0.89 -0.14 1iymA7 GLU 142 H 0.13 0.14 0.30 -0.55 8.60 8.62 1iymA7 GLU 142 HA 0.04 0.10 0.61 -0.75 4.29 4.29 1iymA7 GLU 142 HB2 0.05 -0.04 0.03 -0.04 2.09 2.08 1iymA7 GLU 142 HB3 0.03 -0.00 0.11 -0.04 1.99 2.08 1iymA7 GLU 142 HG2 0.04 0.17 -0.12 -0.04 2.34 2.39 1iymA7 GLU 142 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1iymA7 ASP 143 H 0.03 0.12 0.16 -0.55 8.40 8.16 1iymA7 ASP 143 HA 0.05 0.05 0.54 -0.75 4.63 4.51 1iymA7 ASP 143 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1iymA7 ASP 143 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1iymA7 GLY 144 H 0.04 0.19 0.22 -0.55 8.43 8.33 1iymA7 GLY 144 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1iymA7 GLY 144 HA3 0.02 0.21 0.85 -0.51 4.01 4.58 1iymA7 GLU 145 H 0.07 0.16 0.06 -0.55 8.60 8.34 1iymA7 GLU 145 HA 0.05 0.24 0.88 -0.75 4.29 4.70 1iymA7 GLU 145 HB2 0.18 0.08 0.03 -0.04 2.09 2.34 1iymA7 GLU 145 HB3 0.13 -0.23 0.14 -0.04 1.99 1.98 1iymA7 GLU 145 HG2 0.02 0.09 -0.38 -0.04 2.34 2.03 1iymA7 GLU 145 HG3 0.03 0.08 -0.10 -0.04 2.34 2.30 1iymA7 GLU 146 H 0.10 0.04 0.10 -0.55 8.60 8.29 1iymA7 GLU 146 HA 0.09 0.27 0.96 -0.75 4.29 4.86 1iymA7 GLU 146 HB2 0.07 -0.11 0.23 -0.04 2.09 2.24 1iymA7 GLU 146 HB3 0.07 0.10 0.08 -0.04 1.99 2.20 1iymA7 GLU 146 HG2 0.06 -0.05 -0.61 -0.04 2.34 1.69 1iymA7 GLU 146 HG3 0.05 0.00 -0.03 -0.04 2.34 2.32 1iymA7 ALA 147 H 0.12 0.20 -0.04 -0.55 8.40 8.13 1iymA7 ALA 147 HA -0.00 -0.19 0.69 -0.75 4.34 4.08 1iymA7 ALA 147 HB3 -0.19 -0.04 -0.02 -0.04 1.41 1.11 1iymA7 ARG 148 H -0.05 0.19 -0.10 -0.55 8.46 7.95 1iymA7 ARG 148 HA 0.17 0.18 0.87 -0.75 4.34 4.81 1iymA7 ARG 148 HB2 0.07 -0.07 0.03 -0.04 1.90 1.89 1iymA7 ARG 148 HB3 0.09 0.08 -0.05 -0.04 1.80 1.88 1iymA7 ARG 148 HG2 0.09 0.09 -0.24 -0.04 1.67 1.58 1iymA7 ARG 148 HG3 0.07 -0.07 -0.17 -0.04 1.67 1.46 1iymA7 ARG 148 HD2 0.07 -0.01 0.00 -0.04 3.22 3.24 1iymA7 ARG 148 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 1iymA7 PHE 149 H 0.47 0.19 0.11 -0.55 8.34 8.56 1iymA7 PHE 149 HA 0.06 0.31 0.71 -0.75 4.62 4.95 1iymA7 PHE 149 HB2 0.00 -0.02 0.02 -0.04 3.15 3.11 1iymA7 PHE 149 HB3 -0.01 0.12 -0.06 -0.04 3.06 3.07 1iymA7 PHE 149 HD2 -0.03 0.20 -0.03 -0.04 7.28 7.38 1iymA7 PHE 149 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.26 1iymA7 PHE 149 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.15 1iymA7 LEU 150 H 0.17 0.14 0.01 -0.55 8.37 8.15 1iymA7 LEU 150 HA 0.11 0.28 0.81 -0.75 4.35 4.79 1iymA7 LEU 150 HB2 0.11 -0.29 0.11 -0.04 1.64 1.53 1iymA7 LEU 150 HB3 0.08 0.11 0.12 -0.04 1.64 1.91 1iymA7 LEU 150 HG 0.21 0.07 0.01 -0.04 1.64 1.90 1iymA7 LEU 150 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 1iymA7 LEU 150 HD23 0.10 0.03 -0.38 -0.04 0.89 0.59 1iymA7 PRO 151 HA 0.03 0.16 0.41 -0.51 4.44 4.53 1iymA7 PRO 151 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 1iymA7 PRO 151 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1iymA7 PRO 151 HG2 0.03 0.07 0.16 -0.04 2.03 2.25 1iymA7 PRO 151 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 1iymA7 PRO 151 HD2 0.06 0.09 0.25 -0.04 3.68 4.03 1iymA7 PRO 151 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 1iymA7 ARG 152 H 0.03 0.17 0.04 -0.55 8.46 8.15 1iymA7 ARG 152 HA 0.01 0.08 0.36 -0.75 4.34 4.04 1iymA7 ARG 152 HB2 0.03 -0.17 0.08 -0.04 1.90 1.80 1iymA7 ARG 152 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1iymA7 ARG 152 HG2 0.02 -0.04 0.08 -0.04 1.67 1.68 1iymA7 ARG 152 HG3 0.03 0.10 0.10 -0.04 1.67 1.86 1iymA7 ARG 152 HD2 0.03 0.05 -0.36 -0.04 3.22 2.90 1iymA7 ARG 152 HD3 0.02 -0.10 0.00 -0.04 3.22 3.10 1iymA7 CYS 153 H 0.00 -0.13 -0.35 -0.55 8.50 7.47 1iymA7 CYS 153 HA -0.10 0.30 0.92 -0.75 4.58 4.94 1iymA7 CYS 153 HB2 -0.61 0.01 -0.02 -0.04 2.97 2.31 1iymA7 CYS 153 HB3 -0.13 0.08 -0.04 -0.04 2.97 2.85 1iymA7 GLY 154 H -0.01 -0.13 0.05 -0.55 8.43 7.80 1iymA7 GLY 154 HA2 0.11 0.26 0.35 -0.51 4.01 4.22 1iymA7 GLY 154 HA3 0.01 0.24 0.86 -0.51 4.01 4.61 1iymA7 HIS 155 H -0.14 -0.07 -0.03 -0.55 8.41 7.62 1iymA7 HIS 155 HA -0.18 0.08 0.36 -0.75 4.63 4.13 1iymA7 HIS 155 HB2 0.31 -0.13 0.18 -0.04 3.26 3.57 1iymA7 HIS 155 HB3 -0.45 0.05 -0.01 -0.04 3.20 2.74 1iymA7 HIS 155 HD2 0.13 -0.20 0.06 -0.04 6.97 6.92 1iymA7 HIS 155 HE1 -0.00 0.09 -0.04 -0.04 7.75 7.76 1iymA7 GLY 156 H -0.37 0.11 0.22 -0.55 8.43 7.84 1iymA7 GLY 156 HA2 -1.20 0.20 0.65 -0.51 4.01 3.15 1iymA7 GLY 156 HA3 -1.90 0.01 0.27 -0.51 4.01 1.88 1iymA7 PHE 157 H -0.33 0.61 0.17 -0.55 8.34 8.24 1iymA7 PHE 157 HA -0.34 0.15 0.81 -0.75 4.62 4.49 1iymA7 PHE 157 HB2 -0.17 0.16 0.12 -0.04 3.15 3.21 1iymA7 PHE 157 HB3 -0.19 -0.21 0.18 -0.04 3.06 2.81 1iymA7 PHE 157 HD2 -0.23 0.02 0.06 -0.04 7.28 7.09 1iymA7 PHE 157 HE2 -0.17 0.02 0.02 -0.04 7.38 7.21 1iymA7 PHE 157 HZ -0.30 -0.07 0.03 -0.04 7.32 6.94 1iymA7 HIS 158 H 0.10 0.05 0.19 -0.55 8.41 8.20 1iymA7 HIS 158 HA -0.01 0.22 0.66 -0.75 4.63 4.75 1iymA7 HIS 158 HB2 0.03 -0.05 0.22 -0.04 3.26 3.42 1iymA7 HIS 158 HB3 0.02 -0.21 0.13 -0.04 3.20 3.10 1iymA7 HIS 158 HD2 0.01 -0.06 -0.01 -0.04 6.97 6.86 1iymA7 HIS 158 HE1 -0.01 0.22 -0.06 -0.04 7.75 7.85 1iymA7 ALA 159 H 0.17 0.12 0.05 -0.55 8.40 8.20 1iymA7 ALA 159 HA 0.08 0.14 0.55 -0.75 4.34 4.36 1iymA7 ALA 159 HB3 0.08 -0.02 0.17 -0.04 1.41 1.60 1iymA7 GLU 160 H 0.10 -0.05 -0.08 -0.55 8.60 8.03 1iymA7 GLU 160 HA 0.05 0.23 0.62 -0.75 4.29 4.43 1iymA7 GLU 160 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.06 1iymA7 GLU 160 HB3 0.01 0.11 0.03 -0.04 1.99 2.11 1iymA7 GLU 160 HG2 0.01 0.11 0.00 -0.04 2.34 2.43 1iymA7 GLU 160 HG3 0.03 -0.17 0.07 -0.04 2.34 2.22 1iymA7 CYS 161 H 0.13 -0.01 -0.03 -0.55 8.50 8.03 1iymA7 CYS 161 HA 0.10 0.19 0.40 -0.75 4.58 4.52 1iymA7 CYS 161 HB2 0.16 -0.13 0.10 -0.04 2.97 3.07 1iymA7 CYS 161 HB3 0.11 0.06 0.06 -0.04 2.97 3.17 1iymA7 VAL 162 H 0.12 0.21 -0.32 -0.55 8.24 7.70 1iymA7 VAL 162 HA 0.03 0.05 0.38 -0.75 4.13 3.84 1iymA7 VAL 162 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 1iymA7 VAL 162 HG13 0.08 -0.08 -0.06 -0.04 0.97 0.86 1iymA7 VAL 162 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1iymA7 ASP 163 H 0.09 0.16 -0.56 -0.55 8.40 7.53 1iymA7 ASP 163 HA 0.07 0.07 0.49 -0.75 4.63 4.50 1iymA7 ASP 163 HB2 0.05 0.09 0.28 -0.04 2.71 3.09 1iymA7 ASP 163 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 1iymA7 MET 164 H 0.08 0.52 -0.00 -0.55 8.47 8.51 1iymA7 MET 164 HA 0.01 0.03 0.40 -0.75 4.52 4.21 1iymA7 MET 164 HB2 0.08 -0.00 0.11 -0.04 2.15 2.30 1iymA7 MET 164 HB3 0.04 0.02 0.01 -0.04 2.03 2.06 1iymA7 MET 164 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 1iymA7 MET 164 HG3 0.03 -0.01 0.06 -0.04 2.56 2.60 1iymA7 MET 164 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1iymA7 TRP 165 H 0.22 0.22 -0.71 -0.55 7.97 7.15 1iymA7 TRP 165 HA -0.07 0.05 0.44 -0.75 4.62 4.29 1iymA7 TRP 165 HB2 -0.07 -0.10 0.04 -0.04 3.23 3.06 1iymA7 TRP 165 HB3 -0.09 0.05 0.10 -0.04 3.23 3.25 1iymA7 TRP 165 HD1 -0.10 0.12 -0.22 -0.04 7.22 6.98 1iymA7 TRP 165 HE1 -0.03 0.01 -0.21 -0.04 10.20 9.92 1iymA7 TRP 165 HE3 -0.05 -0.04 -0.02 -0.04 7.59 7.44 1iymA7 TRP 165 HZ2 0.03 0.04 0.03 -0.04 7.44 7.49 1iymA7 TRP 165 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.10 1iymA7 TRP 165 HH2 -0.00 0.01 0.02 -0.04 7.19 7.18 1iymA7 LEU 166 H 0.09 0.25 -0.46 -0.55 8.37 7.70 1iymA7 LEU 166 HA 0.01 0.37 0.59 -0.75 4.35 4.56 1iymA7 LEU 166 HB2 0.03 0.10 0.30 -0.04 1.64 2.03 1iymA7 LEU 166 HB3 0.02 -0.14 0.00 -0.04 1.64 1.49 1iymA7 LEU 166 HG 0.15 0.23 0.13 -0.04 1.64 2.11 1iymA7 LEU 166 HD13 0.06 -0.06 -0.00 -0.04 0.93 0.88 1iymA7 LEU 166 HD23 0.10 -0.00 0.08 -0.04 0.89 1.03 1iymA7 GLY 167 H -0.04 0.26 0.03 -0.55 8.43 8.13 1iymA7 GLY 167 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.65 1iymA7 GLY 167 HA3 -0.12 0.07 0.29 -0.51 4.01 3.74 1iymA7 SER 168 H -0.06 -0.05 -0.89 -0.55 8.46 6.92 1iymA7 SER 168 HA -0.03 -0.09 0.29 -0.75 4.49 3.91 1iymA7 SER 168 HB2 -0.11 0.00 0.44 -0.04 3.95 4.25 1iymA7 SER 168 HB3 -0.28 0.09 0.07 -0.04 3.93 3.77 1iymA7 HIS 169 H -0.23 0.53 0.08 -0.55 8.41 8.25 1iymA7 HIS 169 HA -0.06 -0.02 0.52 -0.75 4.63 4.31 1iymA7 HIS 169 HB2 -0.31 0.27 0.26 -0.04 3.26 3.44 1iymA7 HIS 169 HB3 -0.01 -0.11 -0.01 -0.04 3.20 3.03 1iymA7 HIS 169 HD2 -0.27 0.01 0.00 -0.04 6.97 6.67 1iymA7 HIS 169 HE1 -0.11 -0.03 -0.01 -0.04 7.75 7.56 1iymA7 SER 170 H 0.06 0.20 0.16 -0.55 8.46 8.34 1iymA7 SER 170 HA 0.07 0.17 0.69 -0.75 4.49 4.67 1iymA7 SER 170 HB2 0.03 -0.05 0.25 -0.04 3.95 4.14 1iymA7 SER 170 HB3 0.04 -0.03 0.14 -0.04 3.93 4.04 1iymA7 THR 171 H 0.14 0.43 -0.66 -0.55 8.28 7.64 1iymA7 THR 171 HA 0.06 0.04 0.61 -0.75 4.39 4.35 1iymA7 THR 171 HB 0.05 -0.19 -0.36 -0.04 4.32 3.78 1iymA7 THR 171 HG23 0.02 0.08 -0.20 -0.04 1.22 1.08 1iymA7 CYS 172 H 0.06 0.08 -0.24 -0.55 8.50 7.86 1iymA7 CYS 172 HA -0.15 0.19 0.44 -0.75 4.58 4.31 1iymA7 CYS 172 HB2 0.09 0.22 0.17 -0.04 2.97 3.40 1iymA7 CYS 172 HB3 0.08 -0.55 0.26 -0.04 2.97 2.72 1iymA7 PRO 173 HA -0.16 0.23 0.35 -0.51 4.44 4.34 1iymA7 PRO 173 HB2 -1.95 0.01 -0.13 -0.04 2.28 0.17 1iymA7 PRO 173 HB3 -4.05 0.15 0.03 -0.04 2.02 -1.88 1iymA7 PRO 173 HG2 -2.92 -0.09 0.03 -0.04 2.03 -0.99 1iymA7 PRO 173 HG3 -1.35 0.04 0.04 -0.04 2.03 0.72 1iymA7 PRO 173 HD2 -1.51 -0.01 0.21 -0.04 3.68 2.34 1iymA7 PRO 173 HD3 -0.65 0.32 0.23 -0.04 3.65 3.51 1iymA7 LEU 174 H -0.41 -0.05 -0.16 -0.55 8.37 7.20 1iymA7 LEU 174 HA -0.19 0.32 0.85 -0.75 4.35 4.57 1iymA7 LEU 174 HB2 0.13 -0.07 0.04 -0.04 1.64 1.71 1iymA7 LEU 174 HB3 -0.19 -0.11 0.07 -0.04 1.64 1.37 1iymA7 LEU 174 HG -0.17 0.07 -0.08 -0.04 1.64 1.42 1iymA7 LEU 174 HD13 -0.10 0.02 0.04 -0.04 0.93 0.85 1iymA7 LEU 174 HD23 -0.53 0.00 -0.02 -0.04 0.89 0.30 1iymA7 CYS 175 H 0.07 -0.20 -0.06 -0.55 8.50 7.77 1iymA7 CYS 175 HA 0.06 0.33 0.91 -0.75 4.58 5.12 1iymA7 CYS 175 HB2 0.14 0.10 0.01 -0.04 2.97 3.18 1iymA7 CYS 175 HB3 0.35 -0.00 -0.02 -0.04 2.97 3.25 1iymA7 ARG 176 H 0.08 -0.25 0.05 -0.55 8.46 7.79 1iymA7 ARG 176 HA 0.07 0.25 0.25 -0.75 4.34 4.16 1iymA7 ARG 176 HB2 0.04 0.20 0.51 -0.04 1.90 2.61 1iymA7 ARG 176 HB3 0.03 -0.10 0.20 -0.04 1.80 1.89 1iymA7 ARG 176 HG2 0.14 0.04 -0.19 -0.04 1.67 1.61 1iymA7 ARG 176 HG3 0.08 -0.05 -1.08 -0.04 1.67 0.58 1iymA7 ARG 176 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 1iymA7 ARG 176 HD3 0.09 0.02 -0.11 -0.04 3.22 3.17 1iymA7 LEU 177 H 0.08 -0.12 0.11 -0.55 8.37 7.89 1iymA7 LEU 177 HA 0.04 0.22 0.69 -0.75 4.35 4.54 1iymA7 LEU 177 HB2 0.07 -0.19 0.21 -0.04 1.64 1.68 1iymA7 LEU 177 HB3 0.04 0.10 0.10 -0.04 1.64 1.84 1iymA7 LEU 177 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 1iymA7 LEU 177 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 1iymA7 LEU 177 HD23 0.03 0.05 -0.05 -0.04 0.89 0.87 1iymA7 THR 178 H 0.03 0.32 0.13 -0.55 8.28 8.21 1iymA7 THR 178 HA 0.04 -0.00 0.47 -0.75 4.39 4.14 1iymA7 THR 178 HB 0.02 0.04 0.14 -0.04 4.32 4.47 1iymA7 THR 178 HG23 0.01 0.00 0.08 -0.04 1.22 1.28 1iymA7 VAL 179 H 0.04 0.27 0.32 -0.55 8.24 8.32 1iymA7 VAL 179 HA 0.03 0.17 0.94 -0.75 4.13 4.52 1iymA7 VAL 179 HB 0.04 0.03 0.01 -0.04 2.12 2.17 1iymA7 VAL 179 HG13 0.05 -0.02 0.14 -0.04 0.97 1.10 1iymA7 VAL 179 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 1iymA7 VAL 180 H 0.03 0.05 0.16 -0.55 8.24 7.93 1iymA7 VAL 180 HA 0.02 0.16 0.93 -0.75 4.13 4.49 1iymA7 VAL 180 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1iymA7 VAL 180 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 1iymA7 VAL 180 HG23 0.02 0.00 0.14 -0.04 0.95 1.07 1iymA7 VAL 181 H 0.01 0.10 0.05 -0.55 8.24 7.86 1iymA7 VAL 181 HA 0.01 0.20 0.47 -0.75 4.13 4.05 1iymA7 VAL 181 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1iymA7 VAL 181 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1iymA7 VAL 181 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87