============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 3.728 -5.149 -0.964 -99.200 -91.000 PHE 7 1.000 -9.597 -14.051 -12.250 -99.200 -91.000 PHE 9 1.000 -5.101 -12.603 -16.910 -99.200 -91.000 PHE 19 1.000 -3.323 -11.815 -11.389 -99.200 -91.000 TRP 35 1.040 -6.165 -3.427 -16.881 -99.200 -91.000 TRP6 35 1.020 -5.394 -5.644 -16.839 -99.200 -91.000 TRP 36 1.040 -4.083 1.647 -10.814 -99.200 -91.000 TRP6 36 1.020 -4.957 1.792 -8.640 -99.200 -91.000 TYR 52 0.840 -10.125 -9.763 -12.791 -99.200 -91.000 TYR 56 0.840 -1.141 -5.770 2.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m3aA12 CYS 135 H 0.08 0.42 0.18 -0.55 8.50 8.63 1m3aA12 CYS 135 HA -0.02 0.13 0.21 -0.75 4.58 4.15 1m3aA12 CYS 135 HB2 -0.11 0.02 0.14 -0.04 2.97 2.98 1m3aA12 CYS 135 HB3 -0.01 -0.01 0.09 -0.04 2.97 2.99 1m3aA12 TYR 136 H 0.23 -0.16 0.31 -0.55 8.29 8.12 1m3aA12 TYR 136 HA 0.04 0.23 0.94 -0.75 4.56 5.02 1m3aA12 TYR 136 HB2 0.21 0.04 -0.10 -0.04 3.06 3.16 1m3aA12 TYR 136 HB3 -0.16 0.01 -0.07 -0.04 2.98 2.72 1m3aA12 TYR 136 HD2 0.00 0.04 -0.35 -0.04 7.15 6.80 1m3aA12 TYR 136 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.67 1m3aA12 VAL 137 H 0.22 0.53 0.45 -0.55 8.24 8.89 1m3aA12 VAL 137 HA 0.15 0.21 0.99 -0.75 4.13 4.73 1m3aA12 VAL 137 HB 0.01 0.07 -0.04 -0.04 2.12 2.12 1m3aA12 VAL 137 HG13 0.16 -0.04 -0.21 -0.04 0.97 0.84 1m3aA12 VAL 137 HG23 0.05 0.03 -0.11 -0.04 0.95 0.87 1m3aA12 ARG 138 H 0.04 0.35 0.24 -0.55 8.46 8.54 1m3aA12 ARG 138 HA -0.04 0.39 1.26 -0.75 4.34 5.20 1m3aA12 ARG 138 HB2 0.08 -0.04 0.00 -0.04 1.90 1.90 1m3aA12 ARG 138 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 1m3aA12 ARG 138 HG2 -0.01 0.02 -0.17 -0.04 1.67 1.47 1m3aA12 ARG 138 HG3 -0.05 0.03 -0.14 -0.04 1.67 1.48 1m3aA12 ARG 138 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 1m3aA12 ARG 138 HD3 0.10 -0.04 -0.09 -0.04 3.22 3.15 1m3aA12 ALA 139 H -0.08 0.56 0.20 -0.55 8.40 8.53 1m3aA12 ALA 139 HA -0.19 0.25 0.81 -0.75 4.34 4.46 1m3aA12 ALA 139 HB3 -0.50 -0.01 0.02 -0.04 1.41 0.88 1m3aA12 LEU 140 H -0.04 0.60 0.36 -0.55 8.37 8.73 1m3aA12 LEU 140 HA 0.02 0.03 0.70 -0.75 4.35 4.35 1m3aA12 LEU 140 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 1m3aA12 LEU 140 HB3 0.01 -0.02 0.21 -0.04 1.64 1.80 1m3aA12 LEU 140 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1m3aA12 LEU 140 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.86 1m3aA12 LEU 140 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1m3aA12 PHE 141 H 0.14 0.14 -0.70 -0.55 8.34 7.37 1m3aA12 PHE 141 HA 0.11 0.20 0.82 -0.75 4.62 4.99 1m3aA12 PHE 141 HB2 0.04 0.06 -0.18 -0.04 3.15 3.03 1m3aA12 PHE 141 HB3 0.49 -0.02 -0.15 -0.04 3.06 3.34 1m3aA12 PHE 141 HD2 0.36 0.03 -0.12 -0.04 7.28 7.50 1m3aA12 PHE 141 HE2 0.24 0.01 0.05 -0.04 7.38 7.65 1m3aA12 PHE 141 HZ 0.22 -0.02 0.04 -0.04 7.32 7.53 1m3aA12 ASP 142 H -0.79 0.25 0.16 -0.55 8.40 7.47 1m3aA12 ASP 142 HA 0.25 0.15 1.00 -0.75 4.63 5.28 1m3aA12 ASP 142 HB2 -0.12 0.08 0.03 -0.04 2.71 2.66 1m3aA12 ASP 142 HB3 -0.05 -0.09 0.16 -0.04 2.70 2.67 1m3aA12 PHE 143 H -0.39 0.73 0.26 -0.55 8.34 8.39 1m3aA12 PHE 143 HA -0.16 0.09 0.62 -0.75 4.62 4.42 1m3aA12 PHE 143 HB2 -0.02 -0.03 -0.48 -0.04 3.15 2.57 1m3aA12 PHE 143 HB3 -1.55 0.01 -0.10 -0.04 3.06 1.38 1m3aA12 PHE 143 HD2 0.15 0.00 -0.10 -0.04 7.28 7.28 1m3aA12 PHE 143 HE2 0.08 0.02 0.01 -0.04 7.38 7.44 1m3aA12 PHE 143 HZ 0.09 -0.01 0.01 -0.04 7.32 7.36 1m3aA12 ASN 144 H -0.20 0.30 0.22 -0.55 8.53 8.30 1m3aA12 ASN 144 HA -0.04 0.02 0.97 -0.75 4.76 4.97 1m3aA12 ASN 144 HB2 -0.02 0.04 0.06 -0.04 2.88 2.91 1m3aA12 ASN 144 HB3 -0.08 0.03 -0.09 -0.04 2.79 2.62 1m3aA12 ASN 144 HD21 -0.11 -0.00 -0.06 -0.04 7.03 6.81 1m3aA12 ASN 144 HD22 -0.13 0.02 -0.01 -0.04 7.74 7.58 1m3aA12 GLY 145 H 0.05 0.08 -0.05 -0.55 8.43 7.97 1m3aA12 GLY 145 HA2 0.10 0.24 0.73 -0.51 4.01 4.57 1m3aA12 GLY 145 HA3 0.10 -0.08 0.21 -0.51 4.01 3.74 1m3aA12 ASN 146 H 0.05 0.09 0.11 -0.55 8.53 8.23 1m3aA12 ASN 146 HA 0.03 0.05 0.36 -0.75 4.76 4.44 1m3aA12 ASN 146 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 1m3aA12 ASN 146 HB3 0.02 0.21 -0.08 -0.04 2.79 2.90 1m3aA12 ASN 146 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1m3aA12 ASN 146 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 1m3aA12 ASP 147 H 0.05 0.14 0.23 -0.55 8.40 8.27 1m3aA12 ASP 147 HA 0.04 0.23 0.51 -0.75 4.63 4.66 1m3aA12 ASP 147 HB2 0.02 0.15 0.41 -0.04 2.71 3.26 1m3aA12 ASP 147 HB3 0.03 -0.04 0.26 -0.04 2.70 2.91 1m3aA12 GLU 148 H 0.02 0.17 0.23 -0.55 8.60 8.47 1m3aA12 GLU 148 HA 0.01 0.03 0.37 -0.75 4.29 3.94 1m3aA12 GLU 148 HB2 0.00 0.04 -0.10 -0.04 2.09 1.99 1m3aA12 GLU 148 HB3 -0.00 0.12 0.04 -0.04 1.99 2.11 1m3aA12 GLU 148 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1m3aA12 GLU 148 HG3 -0.01 -0.00 0.11 -0.04 2.34 2.39 1m3aA12 GLU 149 H 0.02 -0.00 -0.18 -0.55 8.60 7.90 1m3aA12 GLU 149 HA 0.03 -0.03 0.19 -0.75 4.29 3.72 1m3aA12 GLU 149 HB2 -0.06 0.25 0.47 -0.04 2.09 2.71 1m3aA12 GLU 149 HB3 -0.05 -0.07 0.17 -0.04 1.99 2.00 1m3aA12 GLU 149 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.14 1m3aA12 GLU 149 HG3 -0.00 -0.25 -0.77 -0.04 2.34 1.27 1m3aA12 ASP 150 H 0.04 -0.01 -0.26 -0.55 8.40 7.63 1m3aA12 ASP 150 HA 0.09 0.31 0.86 -0.75 4.63 5.14 1m3aA12 ASP 150 HB2 0.02 0.41 -0.12 -0.04 2.71 2.99 1m3aA12 ASP 150 HB3 0.07 -0.45 0.02 -0.04 2.70 2.30 1m3aA12 LEU 151 H 0.18 0.66 0.14 -0.55 8.37 8.80 1m3aA12 LEU 151 HA 0.12 0.15 0.94 -0.75 4.35 4.80 1m3aA12 LEU 151 HB2 0.13 -0.30 -0.35 -0.04 1.64 1.09 1m3aA12 LEU 151 HB3 0.21 0.12 -0.31 -0.04 1.64 1.61 1m3aA12 LEU 151 HG 0.19 0.13 -0.32 -0.04 1.64 1.60 1m3aA12 LEU 151 HD13 0.10 0.08 -0.05 -0.04 0.93 1.02 1m3aA12 LEU 151 HD23 0.12 -0.01 -0.37 -0.04 0.89 0.58 1m3aA12 PRO 152 HA -0.06 0.16 0.55 -0.51 4.44 4.58 1m3aA12 PRO 152 HB2 0.02 0.12 0.05 -0.04 2.28 2.43 1m3aA12 PRO 152 HB3 0.02 -0.24 0.23 -0.04 2.02 1.99 1m3aA12 PRO 152 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1m3aA12 PRO 152 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1m3aA12 PRO 152 HD2 0.09 0.12 0.18 -0.04 3.68 4.04 1m3aA12 PRO 152 HD3 0.08 0.08 0.12 -0.04 3.65 3.89 1m3aA12 PHE 153 H -0.38 1.27 0.57 -0.55 8.34 9.25 1m3aA12 PHE 153 HA 0.07 0.06 0.61 -0.75 4.62 4.60 1m3aA12 PHE 153 HB2 0.08 -0.05 0.08 -0.04 3.15 3.22 1m3aA12 PHE 153 HB3 0.08 0.09 -0.27 -0.04 3.06 2.92 1m3aA12 PHE 153 HD2 0.12 0.18 -0.36 -0.04 7.28 7.19 1m3aA12 PHE 153 HE2 0.23 -0.08 -0.49 -0.04 7.38 7.00 1m3aA12 PHE 153 HZ 0.17 -0.01 -0.20 -0.04 7.32 7.24 1m3aA12 LYS 154 H 0.27 0.21 0.19 -0.55 8.42 8.54 1m3aA12 LYS 154 HA 0.15 0.03 1.03 -0.75 4.32 4.78 1m3aA12 LYS 154 HB2 0.04 0.01 0.04 -0.04 1.87 1.92 1m3aA12 LYS 154 HB3 0.08 -0.06 -0.09 -0.04 1.79 1.67 1m3aA12 LYS 154 HG2 0.07 -0.02 -0.36 -0.04 1.46 1.11 1m3aA12 LYS 154 HG3 0.04 0.12 -0.30 -0.04 1.46 1.27 1m3aA12 LYS 154 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.57 1m3aA12 LYS 154 HD3 0.03 0.01 -0.09 -0.04 1.68 1.59 1m3aA12 LYS 154 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1m3aA12 LYS 154 HE3 0.01 0.09 -0.07 -0.04 2.99 2.98 1m3aA12 LYS 155 H 0.09 -0.04 -0.21 -0.55 8.42 7.70 1m3aA12 LYS 155 HA 0.13 0.04 0.09 -0.75 4.32 3.82 1m3aA12 LYS 155 HB2 -0.05 -0.14 -0.20 -0.04 1.87 1.44 1m3aA12 LYS 155 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1m3aA12 LYS 155 HG2 0.04 -0.08 -0.44 -0.04 1.46 0.94 1m3aA12 LYS 155 HG3 0.01 0.15 -0.16 -0.04 1.46 1.42 1m3aA12 LYS 155 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1m3aA12 LYS 155 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 1m3aA12 LYS 155 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1m3aA12 LYS 155 HE3 0.01 0.09 -0.59 -0.04 2.99 2.46 1m3aA12 GLY 156 H 0.05 1.00 0.69 -0.55 8.43 9.62 1m3aA12 GLY 156 HA2 0.01 -0.07 0.31 -0.51 4.01 3.75 1m3aA12 GLY 156 HA3 0.02 0.08 0.84 -0.51 4.01 4.44 1m3aA12 ASP 157 H 0.03 0.31 0.42 -0.55 8.40 8.62 1m3aA12 ASP 157 HA 0.01 0.21 1.02 -0.75 4.63 5.11 1m3aA12 ASP 157 HB2 0.11 0.01 0.20 -0.04 2.71 2.99 1m3aA12 ASP 157 HB3 0.10 -0.05 0.17 -0.04 2.70 2.88 1m3aA12 ILE 158 H -0.01 0.20 0.27 -0.55 8.25 8.15 1m3aA12 ILE 158 HA -0.05 0.40 1.25 -0.75 4.18 5.02 1m3aA12 ILE 158 HB -0.20 -0.03 0.06 -0.04 1.89 1.68 1m3aA12 ILE 158 HG12 -0.27 -0.01 -0.15 -0.04 1.49 1.01 1m3aA12 ILE 158 HG13 -0.11 -0.03 -0.68 -0.04 1.21 0.35 1m3aA12 ILE 158 HG23 -0.42 -0.01 -0.11 -0.04 0.93 0.35 1m3aA12 ILE 158 HD13 -0.23 0.01 -0.08 -0.04 0.88 0.54 1m3aA12 LEU 159 H 0.11 0.55 0.43 -0.55 8.37 8.91 1m3aA12 LEU 159 HA 0.16 0.32 0.91 -0.75 4.35 4.98 1m3aA12 LEU 159 HB2 0.06 -0.11 -0.12 -0.04 1.64 1.43 1m3aA12 LEU 159 HB3 0.09 0.15 -0.12 -0.04 1.64 1.71 1m3aA12 LEU 159 HG 0.03 -0.19 -0.80 -0.04 1.64 0.64 1m3aA12 LEU 159 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1m3aA12 LEU 159 HD23 0.13 0.05 -0.05 -0.04 0.89 0.97 1m3aA12 ARG 160 H 0.08 0.42 0.23 -0.55 8.46 8.63 1m3aA12 ARG 160 HA -0.46 0.21 0.96 -0.75 4.34 4.30 1m3aA12 ARG 160 HB2 -0.63 0.01 0.12 -0.04 1.90 1.37 1m3aA12 ARG 160 HB3 -0.17 -0.14 0.25 -0.04 1.80 1.70 1m3aA12 ARG 160 HG2 -0.25 -0.11 -0.05 -0.04 1.67 1.23 1m3aA12 ARG 160 HG3 -0.39 0.26 -0.04 -0.04 1.67 1.46 1m3aA12 ARG 160 HD2 -1.34 0.17 0.06 -0.04 3.22 2.07 1m3aA12 ARG 160 HD3 -0.72 -0.10 0.02 -0.04 3.22 2.38 1m3aA12 ILE 161 H -0.03 0.14 -0.08 -0.55 8.25 7.73 1m3aA12 ILE 161 HA 0.05 0.13 0.69 -0.75 4.18 4.30 1m3aA12 ILE 161 HB 0.20 0.07 -0.17 -0.04 1.89 1.94 1m3aA12 ILE 161 HG12 0.20 0.00 -0.14 -0.04 1.49 1.50 1m3aA12 ILE 161 HG13 0.04 -0.10 -0.05 -0.04 1.21 1.06 1m3aA12 ILE 161 HG23 0.17 0.02 -0.24 -0.04 0.93 0.83 1m3aA12 ILE 161 HD13 -0.06 0.02 -0.42 -0.04 0.88 0.37 1m3aA12 ARG 162 H 0.00 0.48 0.45 -0.55 8.46 8.85 1m3aA12 ARG 162 HA -0.06 0.21 0.98 -0.75 4.34 4.72 1m3aA12 ARG 162 HB2 -0.05 0.02 -0.07 -0.04 1.90 1.76 1m3aA12 ARG 162 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 1m3aA12 ARG 162 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1m3aA12 ARG 162 HG3 -0.05 -0.01 0.14 -0.04 1.67 1.71 1m3aA12 ARG 162 HD2 -0.05 0.01 0.07 -0.04 3.22 3.20 1m3aA12 ARG 162 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 1m3aA12 ASP 163 H -0.00 0.42 0.35 -0.55 8.40 8.62 1m3aA12 ASP 163 HA -0.09 0.24 0.98 -0.75 4.63 5.01 1m3aA12 ASP 163 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1m3aA12 ASP 163 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1m3aA12 LYS 164 H -0.22 0.22 -0.01 -0.55 8.42 7.86 1m3aA12 LYS 164 HA -0.33 0.06 0.83 -0.75 4.32 4.12 1m3aA12 LYS 164 HB2 -0.99 0.03 0.09 -0.04 1.87 0.96 1m3aA12 LYS 164 HB3 -3.26 0.06 0.01 -0.04 1.79 -1.45 1m3aA12 LYS 164 HG2 -1.33 0.01 -0.21 -0.04 1.46 -0.11 1m3aA12 LYS 164 HG3 -0.36 0.19 -0.69 -0.04 1.46 0.55 1m3aA12 LYS 164 HD2 -0.24 -0.00 -0.64 -0.04 1.69 0.76 1m3aA12 LYS 164 HD3 -0.39 -0.00 -0.24 -0.04 1.68 1.01 1m3aA12 LYS 164 HE2 -0.61 -0.01 -0.15 -0.04 2.99 2.18 1m3aA12 LYS 164 HE3 -0.23 0.03 -0.19 -0.04 2.99 2.56 1m3aA12 PRO 165 HA -0.02 0.12 0.59 -0.51 4.44 4.62 1m3aA12 PRO 165 HB2 0.06 0.04 0.01 -0.04 2.28 2.34 1m3aA12 PRO 165 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1m3aA12 PRO 165 HG2 0.11 0.06 0.10 -0.04 2.03 2.26 1m3aA12 PRO 165 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 1m3aA12 PRO 165 HD2 0.20 0.19 0.21 -0.04 3.68 4.24 1m3aA12 PRO 165 HD3 0.02 -0.03 -0.25 -0.04 3.65 3.35 1m3aA12 GLU 166 H 0.27 0.19 0.10 -0.55 8.60 8.61 1m3aA12 GLU 166 HA 0.17 0.17 0.55 -0.75 4.29 4.42 1m3aA12 GLU 166 HB2 0.36 0.03 0.18 -0.04 2.09 2.62 1m3aA12 GLU 166 HB3 0.23 -0.09 0.18 -0.04 1.99 2.27 1m3aA12 GLU 166 HG2 0.15 -0.08 0.05 -0.04 2.34 2.43 1m3aA12 GLU 166 HG3 0.19 0.06 0.10 -0.04 2.34 2.65 1m3aA12 GLU 167 H 0.20 0.14 0.08 -0.55 8.60 8.47 1m3aA12 GLU 167 HA 0.45 0.30 0.79 -0.75 4.29 5.08 1m3aA12 GLU 167 HB2 0.13 -0.03 0.11 -0.04 2.09 2.25 1m3aA12 GLU 167 HB3 0.10 0.01 0.21 -0.04 1.99 2.27 1m3aA12 GLU 167 HG2 0.21 0.11 -0.06 -0.04 2.34 2.56 1m3aA12 GLU 167 HG3 0.11 0.00 -0.01 -0.04 2.34 2.40 1m3aA12 GLN 168 H 0.08 -0.01 -0.49 -0.55 8.47 7.51 1m3aA12 GLN 168 HA -0.50 0.12 0.40 -0.75 4.36 3.63 1m3aA12 GLN 168 HB2 0.04 -0.08 -0.20 -0.04 2.15 1.88 1m3aA12 GLN 168 HB3 -0.35 -0.04 -0.02 -0.04 2.02 1.58 1m3aA12 GLN 168 HG2 -0.19 0.09 0.36 -0.04 2.40 2.62 1m3aA12 GLN 168 HG3 -0.04 0.04 -0.04 -0.04 2.39 2.32 1m3aA12 GLN 168 HE21 -0.14 0.06 0.05 -0.04 6.97 6.90 1m3aA12 GLN 168 HE22 -0.10 -0.01 0.03 -0.04 7.69 7.57 1m3aA12 TRP 169 H 0.22 0.02 0.02 -0.55 7.97 7.69 1m3aA12 TRP 169 HA -0.16 0.37 0.95 -0.75 4.62 5.02 1m3aA12 TRP 169 HB2 -0.00 -0.07 0.14 -0.04 3.23 3.26 1m3aA12 TRP 169 HB3 -0.02 0.07 -0.05 -0.04 3.23 3.18 1m3aA12 TRP 169 HD1 -0.08 -0.07 -0.08 -0.04 7.22 6.95 1m3aA12 TRP 169 HE1 -0.13 0.03 -0.07 -0.04 10.20 9.99 1m3aA12 TRP 169 HE3 -0.10 -0.03 -0.36 -0.04 7.59 7.06 1m3aA12 TRP 169 HZ2 -0.27 0.01 -0.05 -0.04 7.44 7.08 1m3aA12 TRP 169 HZ3 -0.24 0.07 -0.15 -0.04 7.13 6.77 1m3aA12 TRP 169 HH2 -0.55 0.01 -0.06 -0.04 7.19 6.55 1m3aA12 TRP 170 H 0.04 0.56 0.22 -0.55 7.97 8.25 1m3aA12 TRP 170 HA 0.06 0.10 0.97 -0.75 4.62 5.00 1m3aA12 TRP 170 HB2 -0.01 -0.02 -0.06 -0.04 3.23 3.10 1m3aA12 TRP 170 HB3 0.01 0.30 0.18 -0.04 3.23 3.67 1m3aA12 TRP 170 HD1 0.05 0.04 -0.60 -0.04 7.22 6.66 1m3aA12 TRP 170 HE1 0.01 0.40 -0.08 -0.04 10.20 10.49 1m3aA12 TRP 170 HE3 -0.02 -0.02 -0.16 -0.04 7.59 7.35 1m3aA12 TRP 170 HZ2 -0.01 0.02 -0.11 -0.04 7.44 7.30 1m3aA12 TRP 170 HZ3 -0.01 -0.02 -0.11 -0.04 7.13 6.95 1m3aA12 TRP 170 HH2 -0.01 0.00 -0.08 -0.04 7.19 7.06 1m3aA12 ASN 171 H 0.19 0.52 0.26 -0.55 8.53 8.96 1m3aA12 ASN 171 HA 0.15 0.43 0.96 -0.75 4.76 5.53 1m3aA12 ASN 171 HB2 0.09 -0.06 0.10 -0.04 2.88 2.97 1m3aA12 ASN 171 HB3 0.06 -0.09 0.10 -0.04 2.79 2.81 1m3aA12 ASN 171 HD21 0.07 -0.02 -0.12 -0.04 7.03 6.93 1m3aA12 ASN 171 HD22 0.06 -0.06 -0.18 -0.04 7.74 7.52 1m3aA12 ALA 172 H 0.11 0.51 0.29 -0.55 8.40 8.76 1m3aA12 ALA 172 HA 0.04 0.24 1.00 -0.75 4.34 4.87 1m3aA12 ALA 172 HB3 0.08 -0.02 -0.59 -0.04 1.41 0.84 1m3aA12 GLU 173 H 0.01 0.53 0.30 -0.55 8.60 8.89 1m3aA12 GLU 173 HA 0.05 0.32 0.70 -0.75 4.29 4.61 1m3aA12 GLU 173 HB2 0.02 0.24 -0.04 -0.04 2.09 2.27 1m3aA12 GLU 173 HB3 -0.01 0.06 0.17 -0.04 1.99 2.17 1m3aA12 GLU 173 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.22 1m3aA12 GLU 173 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1m3aA12 ASP 174 H 0.06 0.11 -0.04 -0.55 8.40 7.99 1m3aA12 ASP 174 HA 0.10 0.33 0.85 -0.75 4.63 5.16 1m3aA12 ASP 174 HB2 0.08 0.00 0.27 -0.04 2.71 3.03 1m3aA12 ASP 174 HB3 0.09 0.18 0.13 -0.04 2.70 3.06 1m3aA12 SER 175 H 0.06 0.22 0.20 -0.55 8.46 8.39 1m3aA12 SER 175 HA 0.06 0.22 0.65 -0.75 4.49 4.66 1m3aA12 SER 175 HB2 0.04 -0.01 0.18 -0.04 3.95 4.12 1m3aA12 SER 175 HB3 0.03 0.03 0.20 -0.04 3.93 4.15 1m3aA12 GLU 176 H 0.05 -0.20 -0.52 -0.55 8.60 7.39 1m3aA12 GLU 176 HA 0.03 0.30 0.83 -0.75 4.29 4.70 1m3aA12 GLU 176 HB2 0.04 -0.10 0.02 -0.04 2.09 2.01 1m3aA12 GLU 176 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 1m3aA12 GLU 176 HG2 0.03 0.30 -0.28 -0.04 2.34 2.35 1m3aA12 GLU 176 HG3 0.03 -0.04 -0.14 -0.04 2.34 2.15 1m3aA12 GLY 177 H 0.05 0.11 -0.17 -0.55 8.43 7.87 1m3aA12 GLY 177 HA2 0.03 0.09 0.30 -0.51 4.01 3.93 1m3aA12 GLY 177 HA3 0.03 0.24 0.69 -0.51 4.01 4.46 1m3aA12 LYS 178 H 0.04 0.00 -0.40 -0.55 8.42 7.51 1m3aA12 LYS 178 HA 0.03 0.08 0.37 -0.75 4.32 4.05 1m3aA12 LYS 178 HB2 0.05 -0.11 0.14 -0.04 1.87 1.91 1m3aA12 LYS 178 HB3 0.05 0.08 0.00 -0.04 1.79 1.88 1m3aA12 LYS 178 HG2 0.03 0.06 -0.02 -0.04 1.46 1.49 1m3aA12 LYS 178 HG3 0.03 -0.03 0.00 -0.04 1.46 1.43 1m3aA12 LYS 178 HD2 0.03 0.04 -0.00 -0.04 1.69 1.71 1m3aA12 LYS 178 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1m3aA12 LYS 178 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1m3aA12 LYS 178 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1m3aA12 ARG 179 H 0.03 0.12 0.28 -0.55 8.46 8.34 1m3aA12 ARG 179 HA 0.05 0.33 0.84 -0.75 4.34 4.80 1m3aA12 ARG 179 HB2 0.03 -0.07 0.15 -0.04 1.90 1.97 1m3aA12 ARG 179 HB3 0.04 -0.01 -0.08 -0.04 1.80 1.70 1m3aA12 ARG 179 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.53 1m3aA12 ARG 179 HG3 0.02 0.08 0.11 -0.04 1.67 1.84 1m3aA12 ARG 179 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1m3aA12 ARG 179 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 1m3aA12 GLY 180 H 0.08 0.78 0.30 -0.55 8.43 9.04 1m3aA12 GLY 180 HA2 0.07 0.03 0.56 -0.51 4.01 4.15 1m3aA12 GLY 180 HA3 0.09 0.05 0.02 -0.51 4.01 3.65 1m3aA12 MET 181 H 0.12 -0.02 -0.41 -0.55 8.47 7.62 1m3aA12 MET 181 HA 0.20 0.31 0.75 -0.75 4.52 5.03 1m3aA12 MET 181 HB2 0.11 -0.21 -0.24 -0.04 2.15 1.76 1m3aA12 MET 181 HB3 0.23 0.12 -0.10 -0.04 2.03 2.24 1m3aA12 MET 181 HG2 0.16 0.03 -0.09 -0.04 2.63 2.69 1m3aA12 MET 181 HG3 0.57 -0.01 -0.19 -0.04 2.56 2.89 1m3aA12 MET 181 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.01 1m3aA12 ILE 182 H 0.17 0.79 0.31 -0.55 8.25 8.97 1m3aA12 ILE 182 HA 0.08 0.23 0.87 -0.75 4.18 4.61 1m3aA12 ILE 182 HB -0.13 0.05 -0.12 -0.04 1.89 1.66 1m3aA12 ILE 182 HG12 0.03 -0.05 -0.26 -0.04 1.49 1.18 1m3aA12 ILE 182 HG13 0.08 0.16 -0.06 -0.04 1.21 1.35 1m3aA12 ILE 182 HG23 0.14 -0.02 -0.46 -0.04 0.93 0.56 1m3aA12 ILE 182 HD13 -0.16 0.00 -0.53 -0.04 0.88 0.16 1m3aA12 PRO 183 HA -1.32 0.16 0.63 -0.51 4.44 3.40 1m3aA12 PRO 183 HB2 -0.73 -0.16 0.01 -0.04 2.28 1.36 1m3aA12 PRO 183 HB3 -1.67 0.07 0.04 -0.04 2.02 0.41 1m3aA12 PRO 183 HG2 -0.41 -0.00 -0.01 -0.04 2.03 1.57 1m3aA12 PRO 183 HG3 -0.70 0.08 -0.00 -0.04 2.03 1.36 1m3aA12 PRO 183 HD2 -0.40 0.10 0.07 -0.04 3.68 3.41 1m3aA12 PRO 183 HD3 -0.13 0.21 0.14 -0.04 3.65 3.83 1m3aA12 VAL 184 H -0.78 1.00 0.47 -0.55 8.24 8.39 1m3aA12 VAL 184 HA -0.51 0.05 0.41 -0.75 4.13 3.33 1m3aA12 VAL 184 HB -0.86 -0.02 0.18 -0.04 2.12 1.38 1m3aA12 VAL 184 HG13 -0.82 0.01 -0.08 -0.04 0.97 0.04 1m3aA12 VAL 184 HG23 -2.10 -0.01 -0.15 -0.04 0.95 -1.35 1m3aA12 PRO 185 HA -0.18 0.17 0.53 -0.51 4.44 4.46 1m3aA12 PRO 185 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 1m3aA12 PRO 185 HB3 -0.13 0.05 0.09 -0.04 2.02 1.98 1m3aA12 PRO 185 HG2 -0.26 0.03 -0.00 -0.04 2.03 1.76 1m3aA12 PRO 185 HG3 -0.27 0.04 0.06 -0.04 2.03 1.82 1m3aA12 PRO 185 HD2 -0.64 -0.17 -0.03 -0.04 3.68 2.80 1m3aA12 PRO 185 HD3 -0.57 0.12 0.30 -0.04 3.65 3.46 1m3aA12 TYR 186 H -0.13 0.09 -0.52 -0.55 8.29 7.18 1m3aA12 TYR 186 HA -0.20 0.18 0.65 -0.75 4.56 4.43 1m3aA12 TYR 186 HB2 -0.42 0.03 -0.00 -0.04 3.06 2.62 1m3aA12 TYR 186 HB3 -0.24 -0.08 -0.01 -0.04 2.98 2.61 1m3aA12 TYR 186 HD2 -0.41 -0.11 -0.21 -0.04 7.15 6.38 1m3aA12 TYR 186 HE2 -1.08 0.01 -0.05 -0.04 6.85 5.68 1m3aA12 VAL 187 H -0.19 0.23 -0.51 -0.55 8.24 7.22 1m3aA12 VAL 187 HA -0.13 0.20 0.95 -0.75 4.13 4.40 1m3aA12 VAL 187 HB -0.13 -0.15 -0.37 -0.04 2.12 1.43 1m3aA12 VAL 187 HG13 -0.34 -0.04 -0.44 -0.04 0.97 0.10 1m3aA12 VAL 187 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.51 1m3aA12 GLU 188 H -0.04 0.44 0.31 -0.55 8.60 8.77 1m3aA12 GLU 188 HA -0.04 0.27 0.90 -0.75 4.29 4.68 1m3aA12 GLU 188 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1m3aA12 GLU 188 HB3 0.04 0.04 -0.03 -0.04 1.99 2.00 1m3aA12 GLU 188 HG2 -0.03 0.06 -0.11 -0.04 2.34 2.21 1m3aA12 GLU 188 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1m3aA12 LYS 189 H 0.03 0.19 0.16 -0.55 8.42 8.24 1m3aA12 LYS 189 HA 0.13 0.11 0.81 -0.75 4.32 4.62 1m3aA12 LYS 189 HB2 0.06 0.01 0.16 -0.04 1.87 2.06 1m3aA12 LYS 189 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 1m3aA12 LYS 189 HG2 0.20 0.02 -0.01 -0.04 1.46 1.63 1m3aA12 LYS 189 HG3 0.19 0.02 -0.02 -0.04 1.46 1.61 1m3aA12 LYS 189 HD2 0.15 0.01 -0.05 -0.04 1.69 1.76 1m3aA12 LYS 189 HD3 0.10 0.03 -0.11 -0.04 1.68 1.66 1m3aA12 LYS 189 HE2 0.12 -0.10 -0.07 -0.04 2.99 2.89 1m3aA12 LYS 189 HE3 0.18 0.09 0.09 -0.04 2.99 3.31 1m3aA12 TYR 190 H 0.25 0.56 0.37 -0.55 8.29 8.91 1m3aA12 TYR 190 HA 0.04 0.16 0.71 -0.75 4.56 4.72 1m3aA12 TYR 190 HB2 0.06 -0.07 -0.25 -0.04 3.06 2.76 1m3aA12 TYR 190 HB3 0.16 -0.16 -0.13 -0.04 2.98 2.81 1m3aA12 TYR 190 HD2 0.07 0.02 -0.20 -0.04 7.15 7.00 1m3aA12 TYR 190 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1m3aA12 GLY 191 H 0.32 0.15 0.24 -0.55 8.43 8.60 1m3aA12 GLY 191 HA2 0.10 0.01 0.17 -0.51 4.01 3.79 1m3aA12 GLY 191 HA3 0.10 0.26 0.60 -0.51 4.01 4.46