============================================================================= 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 5 0.840 2.949 -1.256 6.503 -99.200 -91.000 TRP 7 1.040 7.309 -4.308 4.846 -99.200 -91.000 TRP6 7 1.020 9.552 -4.850 4.192 -99.200 -91.000 TYR 8 0.840 8.422 -10.175 -1.998 -99.200 -91.000 PHE 32 1.000 5.177 6.396 -3.998 -99.200 -91.000 TYR 49 0.840 -10.027 4.995 7.836 -99.200 -91.000 HIS 57 0.900 18.436 3.945 0.697 -99.200 -91.000 PHE 66 1.000 -1.792 5.120 -6.530 -99.200 -91.000 TRP 85 1.040 15.577 0.183 -0.401 -99.200 -91.000 TRP6 85 1.020 13.769 1.691 -0.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl1A9 SER 138 H -0.16 0.08 0.12 -0.55 8.46 7.96 1rl1A9 SER 138 HA -0.23 -0.13 0.27 -0.75 4.49 3.65 1rl1A9 SER 138 HB3 -0.66 -0.03 0.05 -0.04 3.93 3.24 1rl1A9 SER 138 HB2 -1.46 -0.07 0.12 -0.04 3.95 2.50 1rl1A9 LYS 139 H -0.14 0.02 0.14 -0.55 8.42 7.89 1rl1A9 LYS 139 HA -0.05 0.33 0.58 -0.75 4.32 4.43 1rl1A9 LYS 139 HB3 -0.01 0.03 0.11 -0.04 1.79 1.88 1rl1A9 LYS 139 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 1rl1A9 LYS 139 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 1rl1A9 LYS 139 HE3 -0.05 -0.15 0.09 -0.04 2.99 2.83 1rl1A9 LYS 139 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 1rl1A9 LYS 139 HG2 -0.06 -0.06 0.12 -0.04 1.46 1.42 1rl1A9 LYS 139 HD2 -0.06 0.10 -0.00 -0.04 1.69 1.69 1rl1A9 LYS 139 HE2 -0.03 0.08 0.22 -0.04 2.99 3.22 1rl1A9 ILE 140 H 0.03 0.26 0.24 -0.55 8.25 8.24 1rl1A9 ILE 140 HA 0.12 0.10 0.77 -0.75 4.18 4.43 1rl1A9 ILE 140 HB 0.25 0.07 -0.19 -0.04 1.89 1.98 1rl1A9 ILE 140 HG13 0.20 -0.05 0.13 -0.04 1.21 1.45 1rl1A9 ILE 140 HG23 0.09 0.01 -0.20 -0.04 0.93 0.79 1rl1A9 ILE 140 HD13 0.11 -0.03 -0.07 -0.04 0.88 0.84 1rl1A9 ILE 140 HG12 0.12 0.16 0.09 -0.04 1.49 1.82 1rl1A9 LYS 141 H 0.11 0.15 0.18 -0.55 8.42 8.30 1rl1A9 LYS 141 HA 0.14 0.07 0.58 -0.75 4.32 4.35 1rl1A9 LYS 141 HB3 0.06 0.03 0.08 -0.04 1.79 1.92 1rl1A9 LYS 141 HG3 0.05 0.01 0.05 -0.04 1.46 1.52 1rl1A9 LYS 141 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1rl1A9 LYS 141 HE3 0.05 -0.00 0.03 -0.04 2.99 3.03 1rl1A9 LYS 141 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 1rl1A9 LYS 141 HG2 0.07 -0.02 0.09 -0.04 1.46 1.56 1rl1A9 LYS 141 HD2 0.08 -0.01 -0.07 -0.04 1.69 1.64 1rl1A9 LYS 141 HE2 0.06 0.02 0.11 -0.04 2.99 3.14 1rl1A9 TYR 142 H 0.15 0.32 0.33 -0.55 8.29 8.54 1rl1A9 TYR 142 HA 0.07 0.10 0.91 -0.75 4.56 4.89 1rl1A9 TYR 142 HB3 0.06 0.04 -0.22 -0.04 2.98 2.82 1rl1A9 TYR 142 HD2 0.11 0.04 -0.04 -0.04 7.15 7.21 1rl1A9 TYR 142 HE2 0.11 -0.02 -0.11 -0.04 6.85 6.79 1rl1A9 TYR 142 HB2 0.08 0.04 0.10 -0.04 3.06 3.23 1rl1A9 ASP 143 H 0.01 0.84 0.43 -0.55 8.40 9.13 1rl1A9 ASP 143 HA -0.42 0.10 0.59 -0.75 4.63 4.15 1rl1A9 ASP 143 HB3 -0.11 0.00 0.15 -0.04 2.70 2.70 1rl1A9 ASP 143 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.63 1rl1A9 TRP 144 H -0.16 0.28 0.26 -0.55 7.97 7.80 1rl1A9 TRP 144 HA 0.08 0.11 0.95 -0.75 4.62 5.00 1rl1A9 TRP 144 HB3 0.20 0.02 -0.20 -0.04 3.23 3.21 1rl1A9 TRP 144 HD1 -0.07 -0.03 -0.14 -0.04 7.22 6.94 1rl1A9 TRP 144 HE1 0.11 0.01 -0.04 -0.04 10.20 10.24 1rl1A9 TRP 144 HE3 -0.01 0.10 -0.38 -0.04 7.59 7.26 1rl1A9 TRP 144 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 1rl1A9 TRP 144 HZ3 -0.05 -0.02 -0.17 -0.04 7.13 6.85 1rl1A9 TRP 144 HH2 0.04 0.18 -0.06 -0.04 7.19 7.32 1rl1A9 TRP 144 HB2 0.11 0.09 0.09 -0.04 3.23 3.47 1rl1A9 TYR 145 H 0.44 0.79 0.46 -0.55 8.29 9.42 1rl1A9 TYR 145 HA -0.09 0.11 0.62 -0.75 4.56 4.44 1rl1A9 TYR 145 HB3 0.06 0.03 0.05 -0.04 2.98 3.07 1rl1A9 TYR 145 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.05 1rl1A9 TYR 145 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1rl1A9 TYR 145 HB2 -0.04 0.05 0.01 -0.04 3.06 3.04 1rl1A9 GLN 146 H -1.18 0.26 0.17 -0.55 8.47 7.17 1rl1A9 GLN 146 HA -0.28 0.10 0.80 -0.75 4.36 4.22 1rl1A9 GLN 146 HB3 0.13 0.00 -0.07 -0.04 2.02 2.05 1rl1A9 GLN 146 HG3 -0.12 0.04 -0.23 -0.04 2.39 2.04 1rl1A9 GLN 146 HE21 0.37 0.02 -0.18 -0.04 6.97 7.14 1rl1A9 GLN 146 HE22 0.33 0.38 -0.63 -0.04 7.69 7.73 1rl1A9 GLN 146 HB2 -0.18 0.10 0.09 -0.04 2.15 2.11 1rl1A9 GLN 146 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 1rl1A9 THR 147 H -0.20 0.75 0.27 -0.55 8.28 8.55 1rl1A9 THR 147 HA -0.03 0.12 0.69 -0.75 4.39 4.42 1rl1A9 THR 147 HB -0.03 -0.28 0.02 -0.04 4.32 3.99 1rl1A9 THR 147 HG23 0.07 0.01 0.00 -0.04 1.22 1.25 1rl1A9 GLU 148 H -0.02 0.17 0.02 -0.55 8.60 8.22 1rl1A9 GLU 148 HA -0.07 0.14 0.39 -0.75 4.29 3.99 1rl1A9 GLU 148 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.10 1rl1A9 GLU 148 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.13 1rl1A9 GLU 148 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1rl1A9 GLU 148 HG2 -0.01 0.06 0.06 -0.04 2.34 2.42 1rl1A9 SER 149 H -0.13 0.61 -0.66 -0.55 8.46 7.73 1rl1A9 SER 149 HA -0.08 0.13 0.37 -0.75 4.49 4.15 1rl1A9 SER 149 HB3 -0.03 0.22 0.08 -0.04 3.93 4.16 1rl1A9 SER 149 HB2 -0.04 0.03 -0.03 -0.04 3.95 3.87 1rl1A9 GLN 150 H -0.06 0.08 -0.03 -0.55 8.47 7.91 1rl1A9 GLN 150 HA -0.12 0.24 0.70 -0.75 4.36 4.43 1rl1A9 GLN 150 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.90 1rl1A9 GLN 150 HG3 -0.03 -0.06 -0.08 -0.04 2.39 2.18 1rl1A9 GLN 150 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.84 1rl1A9 GLN 150 HE22 0.02 0.02 -0.07 -0.04 7.69 7.61 1rl1A9 GLN 150 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 1rl1A9 GLN 150 HG2 -0.04 0.07 -0.15 -0.04 2.40 2.24 1rl1A9 VAL 151 H -0.21 0.81 0.43 -0.55 8.24 8.72 1rl1A9 VAL 151 HA -0.13 0.01 0.99 -0.75 4.13 4.25 1rl1A9 VAL 151 HB -0.25 0.02 0.22 -0.04 2.12 2.07 1rl1A9 VAL 151 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.81 1rl1A9 VAL 151 HG23 -0.80 0.02 0.08 -0.04 0.95 0.21 1rl1A9 VAL 152 H 0.11 0.70 0.33 -0.55 8.24 8.83 1rl1A9 VAL 152 HA 0.12 0.23 0.94 -0.75 4.13 4.67 1rl1A9 VAL 152 HB 0.26 -0.06 0.05 -0.04 2.12 2.33 1rl1A9 VAL 152 HG13 0.12 0.00 -0.15 -0.04 0.97 0.89 1rl1A9 VAL 152 HG23 0.14 0.02 -0.31 -0.04 0.95 0.76 1rl1A9 ILE 153 H 0.16 0.87 0.31 -0.55 8.25 9.04 1rl1A9 ILE 153 HA 0.33 0.06 0.99 -0.75 4.18 4.80 1rl1A9 ILE 153 HB 0.17 0.06 0.20 -0.04 1.89 2.27 1rl1A9 ILE 153 HG13 0.12 -0.03 -0.25 -0.04 1.21 1.02 1rl1A9 ILE 153 HG23 0.30 -0.01 -0.14 -0.04 0.93 1.04 1rl1A9 ILE 153 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.78 1rl1A9 ILE 153 HG12 0.17 -0.02 -0.12 -0.04 1.49 1.48 1rl1A9 THR 154 H 0.22 0.50 0.32 -0.55 8.28 8.77 1rl1A9 THR 154 HA 0.13 0.25 0.77 -0.75 4.39 4.78 1rl1A9 THR 154 HB 0.07 -0.02 -0.13 -0.04 4.32 4.21 1rl1A9 THR 154 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 1rl1A9 LEU 155 H 0.12 0.73 0.35 -0.55 8.37 9.02 1rl1A9 LEU 155 HA 0.19 0.11 0.99 -0.75 4.35 4.88 1rl1A9 LEU 155 HB3 0.06 -0.06 0.15 -0.04 1.64 1.74 1rl1A9 LEU 155 HG 0.06 0.05 -0.17 -0.04 1.64 1.54 1rl1A9 LEU 155 HD13 0.12 0.03 -0.10 -0.04 0.93 0.94 1rl1A9 LEU 155 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1rl1A9 LEU 155 HB2 0.08 0.00 0.05 -0.04 1.64 1.74 1rl1A9 MET 156 H 0.11 0.60 0.28 -0.55 8.47 8.91 1rl1A9 MET 156 HA 0.05 0.01 0.41 -0.75 4.52 4.25 1rl1A9 MET 156 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.98 1rl1A9 MET 156 HG3 0.02 -0.02 -0.16 -0.04 2.56 2.36 1rl1A9 MET 156 HE3 0.02 0.01 -0.10 -0.04 2.10 1.99 1rl1A9 MET 156 HB2 0.06 0.03 0.04 -0.04 2.15 2.24 1rl1A9 MET 156 HG2 0.06 0.02 -0.18 -0.04 2.63 2.48 1rl1A9 ILE 157 H 0.03 0.31 0.23 -0.55 8.25 8.27 1rl1A9 ILE 157 HA 0.01 -0.01 0.45 -0.75 4.18 3.88 1rl1A9 ILE 157 HB 0.01 0.13 -0.13 -0.04 1.89 1.85 1rl1A9 ILE 157 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.00 1rl1A9 ILE 157 HG23 0.01 0.03 -0.16 -0.04 0.93 0.78 1rl1A9 ILE 157 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 1rl1A9 ILE 157 HG12 -0.03 -0.04 -0.43 -0.04 1.49 0.96 1rl1A9 LYS 158 H 0.00 0.08 0.02 -0.55 8.42 7.97 1rl1A9 LYS 158 HA 0.01 0.25 0.73 -0.75 4.32 4.54 1rl1A9 LYS 158 HB3 0.00 0.00 0.23 -0.04 1.79 1.98 1rl1A9 LYS 158 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1rl1A9 LYS 158 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1rl1A9 LYS 158 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1rl1A9 LYS 158 HB2 -0.00 -0.06 0.21 -0.04 1.87 1.98 1rl1A9 LYS 158 HG2 0.01 0.09 0.12 -0.04 1.46 1.63 1rl1A9 LYS 158 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1rl1A9 LYS 158 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1rl1A9 ASN 159 H -0.00 0.72 -0.29 -0.55 8.53 8.42 1rl1A9 ASN 159 HA -0.01 0.07 0.41 -0.75 4.76 4.48 1rl1A9 ASN 159 HB3 -0.04 -0.04 -0.15 -0.04 2.79 2.52 1rl1A9 ASN 159 HD21 -0.01 0.16 0.14 -0.04 7.03 7.27 1rl1A9 ASN 159 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.69 1rl1A9 ASN 159 HB2 -0.03 0.12 -0.39 -0.04 2.88 2.55 1rl1A9 VAL 160 H -0.02 0.03 0.03 -0.55 8.24 7.73 1rl1A9 VAL 160 HA -0.02 -0.03 0.32 -0.75 4.13 3.65 1rl1A9 VAL 160 HB -0.01 0.00 -0.52 -0.04 2.12 1.55 1rl1A9 VAL 160 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 1rl1A9 VAL 160 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 1rl1A9 GLN 161 H 0.01 0.18 0.12 -0.55 8.47 8.23 1rl1A9 GLN 161 HA 0.02 0.20 0.79 -0.75 4.36 4.61 1rl1A9 GLN 161 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 1rl1A9 GLN 161 HG3 0.01 0.07 0.07 -0.04 2.39 2.50 1rl1A9 GLN 161 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1rl1A9 GLN 161 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1rl1A9 GLN 161 HB2 0.01 0.04 0.01 -0.04 2.15 2.16 1rl1A9 GLN 161 HG2 0.02 -0.13 0.03 -0.04 2.40 2.28 1rl1A9 LYS 162 H 0.04 0.20 0.12 -0.55 8.42 8.23 1rl1A9 LYS 162 HA 0.12 0.09 0.31 -0.75 4.32 4.08 1rl1A9 LYS 162 HB3 0.04 -0.06 0.18 -0.04 1.79 1.91 1rl1A9 LYS 162 HG3 0.07 0.04 -0.18 -0.04 1.46 1.34 1rl1A9 LYS 162 HD3 0.25 0.02 0.08 -0.04 1.68 1.98 1rl1A9 LYS 162 HE3 -0.06 0.02 0.08 -0.04 2.99 2.99 1rl1A9 LYS 162 HB2 0.05 0.04 0.16 -0.04 1.87 2.08 1rl1A9 LYS 162 HG2 0.01 0.01 0.03 -0.04 1.46 1.48 1rl1A9 LYS 162 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1rl1A9 LYS 162 HE2 0.05 -0.07 0.09 -0.04 2.99 3.01 1rl1A9 ASN 163 H 0.05 0.05 -0.13 -0.55 8.53 7.94 1rl1A9 ASN 163 HA 0.07 0.11 0.27 -0.75 4.76 4.46 1rl1A9 ASN 163 HB3 0.03 -0.01 0.07 -0.04 2.79 2.85 1rl1A9 ASN 163 HD21 0.02 0.10 -0.25 -0.04 7.03 6.86 1rl1A9 ASN 163 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 1rl1A9 ASN 163 HB2 0.03 0.06 0.01 -0.04 2.88 2.94 1rl1A9 ASP 164 H 0.04 0.36 -0.49 -0.55 8.40 7.76 1rl1A9 ASP 164 HA 0.01 0.07 0.56 -0.75 4.63 4.51 1rl1A9 ASP 164 HB3 -0.00 -0.01 -0.04 -0.04 2.70 2.61 1rl1A9 ASP 164 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 1rl1A9 VAL 165 H 0.06 0.46 -0.15 -0.55 8.24 8.06 1rl1A9 VAL 165 HA -0.09 0.06 0.47 -0.75 4.13 3.81 1rl1A9 VAL 165 HB 0.18 0.10 0.18 -0.04 2.12 2.53 1rl1A9 VAL 165 HG13 -0.40 -0.03 -0.19 -0.04 0.97 0.30 1rl1A9 VAL 165 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81 1rl1A9 ASN 166 H -0.13 0.84 0.33 -0.55 8.53 9.02 1rl1A9 ASN 166 HA -0.04 0.11 0.81 -0.75 4.76 4.88 1rl1A9 ASN 166 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.72 1rl1A9 ASN 166 HD21 -0.01 0.34 -0.40 -0.04 7.03 6.92 1rl1A9 ASN 166 HD22 0.02 0.46 -0.14 -0.04 7.74 8.04 1rl1A9 ASN 166 HB2 -0.05 0.05 0.24 -0.04 2.88 3.08 1rl1A9 VAL 167 H -0.41 0.24 -0.00 -0.55 8.24 7.53 1rl1A9 VAL 167 HA -0.38 0.14 0.81 -0.75 4.13 3.95 1rl1A9 VAL 167 HB -0.35 0.03 0.05 -0.04 2.12 1.82 1rl1A9 VAL 167 HG13 -0.87 -0.00 -0.27 -0.04 0.97 -0.21 1rl1A9 VAL 167 HG23 -1.04 0.00 -0.19 -0.04 0.95 -0.32 1rl1A9 GLU 168 H -0.24 0.73 0.31 -0.55 8.60 8.85 1rl1A9 GLU 168 HA -0.03 0.08 0.55 -0.75 4.29 4.14 1rl1A9 GLU 168 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1rl1A9 GLU 168 HG3 -0.09 0.13 0.04 -0.04 2.34 2.38 1rl1A9 GLU 168 HB2 -0.09 -0.02 0.27 -0.04 2.09 2.20 1rl1A9 GLU 168 HG2 -0.03 -0.00 -0.07 -0.04 2.34 2.19 1rl1A9 PHE 169 H 0.16 0.35 0.15 -0.55 8.34 8.45 1rl1A9 PHE 169 HA 0.02 0.13 0.77 -0.75 4.62 4.78 1rl1A9 PHE 169 HB3 0.05 -0.06 0.09 -0.04 3.06 3.10 1rl1A9 PHE 169 HD2 0.09 0.09 -0.09 -0.04 7.28 7.31 1rl1A9 PHE 169 HE2 0.12 -0.01 -0.23 -0.04 7.38 7.22 1rl1A9 PHE 169 HZ 0.07 -0.02 -0.19 -0.04 7.32 7.14 1rl1A9 PHE 169 HB2 0.06 0.10 0.23 -0.04 3.15 3.50 1rl1A9 SER 170 H 0.12 0.23 -0.15 -0.55 8.46 8.11 1rl1A9 SER 170 HA 0.08 0.14 0.70 -0.75 4.49 4.66 1rl1A9 SER 170 HB3 0.06 0.04 -0.16 -0.04 3.93 3.83 1rl1A9 SER 170 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1rl1A9 GLU 171 H 0.09 0.16 -0.06 -0.55 8.60 8.24 1rl1A9 GLU 171 HA 0.06 0.16 0.29 -0.75 4.29 4.05 1rl1A9 GLU 171 HB3 0.02 -0.02 0.19 -0.04 1.99 2.14 1rl1A9 GLU 171 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 1rl1A9 GLU 171 HB2 0.03 0.04 -0.03 -0.04 2.09 2.08 1rl1A9 GLU 171 HG2 0.03 0.26 0.08 -0.04 2.34 2.66 1rl1A9 LYS 172 H 0.09 0.08 -0.16 -0.55 8.42 7.87 1rl1A9 LYS 172 HA 0.01 0.14 0.61 -0.75 4.32 4.32 1rl1A9 LYS 172 HB3 0.01 0.19 -0.12 -0.04 1.79 1.83 1rl1A9 LYS 172 HG3 0.03 0.29 0.03 -0.04 1.46 1.77 1rl1A9 LYS 172 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1rl1A9 LYS 172 HE3 -0.04 0.24 0.10 -0.04 2.99 3.25 1rl1A9 LYS 172 HB2 0.00 -0.09 0.16 -0.04 1.87 1.90 1rl1A9 LYS 172 HG2 0.04 -0.10 -0.21 -0.04 1.46 1.15 1rl1A9 LYS 172 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 1rl1A9 LYS 172 HE2 -0.00 -0.07 -0.07 -0.04 2.99 2.80 1rl1A9 GLU 173 H 0.00 0.12 0.11 -0.55 8.60 8.28 1rl1A9 GLU 173 HA 0.01 0.13 0.77 -0.75 4.29 4.45 1rl1A9 GLU 173 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.90 1rl1A9 GLU 173 HG3 -0.06 0.01 -0.48 -0.04 2.34 1.78 1rl1A9 GLU 173 HB2 -0.05 0.07 -0.19 -0.04 2.09 1.87 1rl1A9 GLU 173 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.21 1rl1A9 LEU 174 H -0.03 0.63 0.23 -0.55 8.37 8.65 1rl1A9 LEU 174 HA -0.18 0.18 0.55 -0.75 4.35 4.14 1rl1A9 LEU 174 HB3 -0.04 0.03 0.23 -0.04 1.64 1.82 1rl1A9 LEU 174 HG -0.15 -0.09 -0.08 -0.04 1.64 1.28 1rl1A9 LEU 174 HD13 -0.40 0.02 -0.26 -0.04 0.93 0.26 1rl1A9 LEU 174 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1rl1A9 LEU 174 HB2 0.12 0.06 0.02 -0.04 1.64 1.80 1rl1A9 SER 175 H -0.21 0.51 0.17 -0.55 8.46 8.38 1rl1A9 SER 175 HA -0.13 0.20 0.93 -0.75 4.49 4.73 1rl1A9 SER 175 HB3 -0.09 0.00 0.05 -0.04 3.93 3.85 1rl1A9 SER 175 HB2 -0.12 0.05 0.27 -0.04 3.95 4.11 1rl1A9 ALA 176 H -0.15 0.73 0.21 -0.55 8.40 8.64 1rl1A9 ALA 176 HA -0.26 0.09 0.70 -0.75 4.34 4.12 1rl1A9 ALA 176 HB3 -0.17 -0.01 0.00 -0.04 1.41 1.19 1rl1A9 LEU 177 H -0.15 0.73 0.25 -0.55 8.37 8.65 1rl1A9 LEU 177 HA -0.05 0.11 0.84 -0.75 4.35 4.50 1rl1A9 LEU 177 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.59 1rl1A9 LEU 177 HG -0.08 -0.03 -0.15 -0.04 1.64 1.34 1rl1A9 LEU 177 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.84 1rl1A9 LEU 177 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1rl1A9 LEU 177 HB2 -0.07 0.10 0.29 -0.04 1.64 1.92 1rl1A9 VAL 178 H 0.00 0.80 0.27 -0.55 8.24 8.77 1rl1A9 VAL 178 HA -0.03 0.17 0.68 -0.75 4.13 4.19 1rl1A9 VAL 178 HB 0.07 -0.03 0.14 -0.04 2.12 2.26 1rl1A9 VAL 178 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1rl1A9 VAL 178 HG23 -0.03 0.03 -0.29 -0.04 0.95 0.62 1rl1A9 LYS 179 H -0.00 0.70 0.15 -0.55 8.42 8.71 1rl1A9 LYS 179 HA 0.03 0.06 0.47 -0.75 4.32 4.13 1rl1A9 LYS 179 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 1rl1A9 LYS 179 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.37 1rl1A9 LYS 179 HD3 -0.00 0.20 0.08 -0.04 1.68 1.91 1rl1A9 LYS 179 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1rl1A9 LYS 179 HB2 0.01 -0.00 0.25 -0.04 1.87 2.08 1rl1A9 LYS 179 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1rl1A9 LYS 179 HD2 -0.01 -0.15 -0.26 -0.04 1.69 1.23 1rl1A9 LYS 179 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1rl1A9 LEU 180 H 0.03 0.67 0.25 -0.55 8.37 8.77 1rl1A9 LEU 180 HA -0.06 0.02 0.23 -0.75 4.35 3.78 1rl1A9 LEU 180 HB3 -0.14 -0.14 0.05 -0.04 1.64 1.37 1rl1A9 LEU 180 HG -0.24 0.16 0.03 -0.04 1.64 1.55 1rl1A9 LEU 180 HD13 -0.88 -0.02 -0.04 -0.04 0.93 -0.04 1rl1A9 LEU 180 HD23 -0.20 -0.02 -0.15 -0.04 0.89 0.48 1rl1A9 LEU 180 HB2 -0.06 0.06 0.01 -0.04 1.64 1.61 1rl1A9 PRO 181 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1rl1A9 PRO 181 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 1rl1A9 PRO 181 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1rl1A9 PRO 181 HD3 -0.04 0.12 0.18 -0.04 3.65 3.87 1rl1A9 PRO 181 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 1rl1A9 PRO 181 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1rl1A9 PRO 181 HD2 -0.08 0.09 0.20 -0.04 3.68 3.85 1rl1A9 SER 182 H -0.03 0.08 -0.38 -0.55 8.46 7.58 1rl1A9 SER 182 HA 0.00 0.11 0.43 -0.75 4.49 4.27 1rl1A9 SER 182 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 1rl1A9 SER 182 HB2 0.02 -0.01 0.13 -0.04 3.95 4.06 1rl1A9 GLY 183 H 0.00 0.53 -0.74 -0.55 8.43 7.68 1rl1A9 GLY 183 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1rl1A9 GLY 183 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 1rl1A9 GLU 184 H 0.05 0.35 -0.83 -0.55 8.60 7.63 1rl1A9 GLU 184 HA 0.06 0.03 0.31 -0.75 4.29 3.93 1rl1A9 GLU 184 HB3 0.19 -0.08 -0.03 -0.04 1.99 2.03 1rl1A9 GLU 184 HG3 0.18 0.13 -0.29 -0.04 2.34 2.32 1rl1A9 GLU 184 HB2 0.09 0.05 0.06 -0.04 2.09 2.25 1rl1A9 GLU 184 HG2 0.14 -0.03 -0.04 -0.04 2.34 2.36 1rl1A9 ASP 185 H 0.06 0.10 0.18 -0.55 8.40 8.19 1rl1A9 ASP 185 HA 0.09 0.17 0.73 -0.75 4.63 4.87 1rl1A9 ASP 185 HB3 0.01 -0.06 0.10 -0.04 2.70 2.72 1rl1A9 ASP 185 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1rl1A9 TYR 186 H 0.20 0.73 0.36 -0.55 8.29 9.03 1rl1A9 TYR 186 HA -0.02 0.24 0.90 -0.75 4.56 4.94 1rl1A9 TYR 186 HB3 -0.01 0.02 0.02 -0.04 2.98 2.96 1rl1A9 TYR 186 HD2 -0.00 -0.03 -0.33 -0.04 7.15 6.75 1rl1A9 TYR 186 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.70 1rl1A9 TYR 186 HB2 -0.01 0.01 0.16 -0.04 3.06 3.18 1rl1A9 ASN 187 H -0.04 0.76 0.15 -0.55 8.53 8.86 1rl1A9 ASN 187 HA -0.02 0.36 0.99 -0.75 4.76 5.33 1rl1A9 ASN 187 HB3 -0.05 -0.01 -0.15 -0.04 2.79 2.53 1rl1A9 ASN 187 HD21 -0.07 0.48 -0.18 -0.04 7.03 7.22 1rl1A9 ASN 187 HD22 -0.08 -0.06 -0.29 -0.04 7.74 7.27 1rl1A9 ASN 187 HB2 -0.03 -0.01 -0.29 -0.04 2.88 2.50 1rl1A9 LEU 188 H -0.07 0.53 0.26 -0.55 8.37 8.54 1rl1A9 LEU 188 HA -0.08 0.10 0.68 -0.75 4.35 4.29 1rl1A9 LEU 188 HB3 -0.11 -0.02 0.10 -0.04 1.64 1.57 1rl1A9 LEU 188 HG -0.24 -0.04 -0.30 -0.04 1.64 1.02 1rl1A9 LEU 188 HD13 -0.23 -0.00 -0.01 -0.04 0.93 0.64 1rl1A9 LEU 188 HD23 -0.45 0.00 -0.09 -0.04 0.89 0.31 1rl1A9 LEU 188 HB2 -0.06 0.08 -0.01 -0.04 1.64 1.60 1rl1A9 LYS 189 H -0.10 0.22 0.01 -0.55 8.42 7.99 1rl1A9 LYS 189 HA -0.11 0.26 0.76 -0.75 4.32 4.48 1rl1A9 LYS 189 HB3 -0.07 -0.00 -0.03 -0.04 1.79 1.65 1rl1A9 LYS 189 HG3 -0.07 -0.04 -0.25 -0.04 1.46 1.06 1rl1A9 LYS 189 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.53 1rl1A9 LYS 189 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1rl1A9 LYS 189 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.89 1rl1A9 LYS 189 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.34 1rl1A9 LYS 189 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 1rl1A9 LYS 189 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 1rl1A9 LEU 190 H -0.13 0.81 0.08 -0.55 8.37 8.57 1rl1A9 LEU 190 HA -0.16 0.12 0.79 -0.75 4.35 4.35 1rl1A9 LEU 190 HB3 -0.16 -0.01 0.10 -0.04 1.64 1.53 1rl1A9 LEU 190 HG -0.18 0.01 -0.26 -0.04 1.64 1.17 1rl1A9 LEU 190 HD13 -0.42 0.01 -0.05 -0.04 0.93 0.44 1rl1A9 LEU 190 HD23 -0.24 -0.00 -0.13 -0.04 0.89 0.47 1rl1A9 LEU 190 HB2 -0.32 0.02 -0.05 -0.04 1.64 1.25 1rl1A9 GLU 191 H -0.09 0.21 0.05 -0.55 8.60 8.23 1rl1A9 GLU 191 HA -0.06 0.04 0.35 -0.75 4.29 3.86 1rl1A9 GLU 191 HB3 -0.07 -0.06 0.06 -0.04 1.99 1.88 1rl1A9 GLU 191 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.19 1rl1A9 GLU 191 HB2 -0.06 0.03 0.04 -0.04 2.09 2.06 1rl1A9 GLU 191 HG2 -0.08 0.09 -0.21 -0.04 2.34 2.10 1rl1A9 LEU 192 H -0.04 0.13 0.36 -0.55 8.37 8.27 1rl1A9 LEU 192 HA -0.07 0.03 0.50 -0.75 4.35 4.06 1rl1A9 LEU 192 HB3 0.05 0.08 0.06 -0.04 1.64 1.79 1rl1A9 LEU 192 HG 0.06 -0.12 0.21 -0.04 1.64 1.76 1rl1A9 LEU 192 HD13 0.30 0.05 -0.03 -0.04 0.93 1.20 1rl1A9 LEU 192 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 1rl1A9 LEU 192 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 1rl1A9 LEU 193 H -0.30 0.48 0.39 -0.55 8.37 8.39 1rl1A9 LEU 193 HA -0.33 0.09 0.44 -0.75 4.35 3.79 1rl1A9 LEU 193 HB3 -1.37 -0.10 0.07 -0.04 1.64 0.20 1rl1A9 LEU 193 HG -1.06 -0.01 -0.18 -0.04 1.64 0.35 1rl1A9 LEU 193 HD13 -0.20 0.02 -0.00 -0.04 0.93 0.71 1rl1A9 LEU 193 HD23 -0.51 -0.05 -0.15 -0.04 0.89 0.13 1rl1A9 LEU 193 HB2 -0.40 0.08 0.05 -0.04 1.64 1.33 1rl1A9 HIS 194 H -1.30 0.14 -0.27 -0.55 8.41 6.44 1rl1A9 HIS 194 HA -0.34 0.21 0.65 -0.75 4.63 4.40 1rl1A9 HIS 194 HB3 -0.22 -0.05 0.02 -0.04 3.20 2.91 1rl1A9 HIS 194 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.85 1rl1A9 HIS 194 HE1 -0.20 0.01 -0.07 -0.04 7.75 7.45 1rl1A9 HIS 194 HB2 -0.74 -0.04 -0.04 -0.04 3.26 2.39 1rl1A9 PRO 195 HA 0.05 0.27 0.47 -0.51 4.44 4.72 1rl1A9 PRO 195 HB3 0.01 0.10 -0.13 -0.04 2.02 1.96 1rl1A9 PRO 195 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 1rl1A9 PRO 195 HD3 -0.06 0.21 0.09 -0.04 3.65 3.85 1rl1A9 PRO 195 HB2 0.03 -0.02 -0.08 -0.04 2.28 2.17 1rl1A9 PRO 195 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.02 1rl1A9 PRO 195 HD2 -0.06 0.04 0.21 -0.04 3.68 3.83 1rl1A9 ILE 196 H 0.05 0.05 -0.05 -0.55 8.25 7.75 1rl1A9 ILE 196 HA 0.08 -0.01 0.25 -0.75 4.18 3.74 1rl1A9 ILE 196 HB 0.15 -0.10 0.19 -0.04 1.89 2.08 1rl1A9 ILE 196 HG13 0.40 0.14 -0.55 -0.04 1.21 1.16 1rl1A9 ILE 196 HG23 0.36 -0.01 -0.12 -0.04 0.93 1.12 1rl1A9 ILE 196 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.64 1rl1A9 ILE 196 HG12 0.37 -0.04 -0.16 -0.04 1.49 1.62 1rl1A9 ILE 197 H 0.05 0.14 0.14 -0.55 8.25 8.02 1rl1A9 ILE 197 HA 0.01 0.13 0.50 -0.75 4.18 4.07 1rl1A9 ILE 197 HB -0.00 0.05 0.21 -0.04 1.89 2.12 1rl1A9 ILE 197 HG13 0.03 -0.07 0.08 -0.04 1.21 1.21 1rl1A9 ILE 197 HG23 -0.00 -0.04 -0.02 -0.04 0.93 0.83 1rl1A9 ILE 197 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1rl1A9 ILE 197 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1rl1A9 PRO 198 HA -0.12 0.13 0.26 -0.51 4.44 4.19 1rl1A9 PRO 198 HB3 0.10 -0.17 -0.11 -0.04 2.02 1.80 1rl1A9 PRO 198 HG3 0.05 -0.03 0.09 -0.04 2.03 2.09 1rl1A9 PRO 198 HD3 0.03 0.34 0.32 -0.04 3.65 4.31 1rl1A9 PRO 198 HB2 0.08 0.21 0.07 -0.04 2.28 2.60 1rl1A9 PRO 198 HG2 0.03 0.02 0.12 -0.04 2.03 2.17 1rl1A9 PRO 198 HD2 0.01 0.03 0.28 -0.04 3.68 3.96 1rl1A9 GLU 199 H -0.01 0.07 -0.17 -0.55 8.60 7.95 1rl1A9 GLU 199 HA -0.01 0.11 0.46 -0.75 4.29 4.11 1rl1A9 GLU 199 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.93 1rl1A9 GLU 199 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 1rl1A9 GLU 199 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 1rl1A9 GLU 199 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1rl1A9 GLN 200 H -0.06 0.38 -0.44 -0.55 8.47 7.81 1rl1A9 GLN 200 HA -0.06 0.07 0.59 -0.75 4.36 4.20 1rl1A9 GLN 200 HB3 -0.06 -0.08 0.26 -0.04 2.02 2.09 1rl1A9 GLN 200 HG3 -0.03 -0.13 -0.03 -0.04 2.39 2.17 1rl1A9 GLN 200 HE21 -0.03 0.59 0.11 -0.04 6.97 7.60 1rl1A9 GLN 200 HE22 0.00 -0.14 -0.07 -0.04 7.69 7.44 1rl1A9 GLN 200 HB2 -0.06 0.17 0.16 -0.04 2.15 2.38 1rl1A9 GLN 200 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1rl1A9 SER 201 H -0.18 0.57 -0.48 -0.55 8.46 7.82 1rl1A9 SER 201 HA -0.38 0.10 1.05 -0.75 4.49 4.51 1rl1A9 SER 201 HB3 -2.24 -0.05 0.03 -0.04 3.93 1.63 1rl1A9 SER 201 HB2 -1.05 0.07 0.23 -0.04 3.95 3.16 1rl1A9 THR 202 H -0.01 0.80 0.41 -0.55 8.28 8.93 1rl1A9 THR 202 HA 0.34 0.14 0.77 -0.75 4.39 4.88 1rl1A9 THR 202 HB 0.00 0.13 -0.21 -0.04 4.32 4.20 1rl1A9 THR 202 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1rl1A9 PHE 203 H -0.15 0.28 0.25 -0.55 8.34 8.17 1rl1A9 PHE 203 HA 0.09 0.17 0.87 -0.75 4.62 4.99 1rl1A9 PHE 203 HB3 0.13 0.05 -0.12 -0.04 3.06 3.09 1rl1A9 PHE 203 HD2 0.12 -0.03 -0.24 -0.04 7.28 7.08 1rl1A9 PHE 203 HE2 0.05 0.08 0.05 -0.04 7.38 7.52 1rl1A9 PHE 203 HZ 0.03 0.12 0.11 -0.04 7.32 7.53 1rl1A9 PHE 203 HB2 0.07 -0.00 -0.09 -0.04 3.15 3.09 1rl1A9 LYS 204 H 0.18 0.77 0.33 -0.55 8.42 9.15 1rl1A9 LYS 204 HA -0.01 0.11 0.80 -0.75 4.32 4.47 1rl1A9 LYS 204 HB3 0.05 -0.03 0.10 -0.04 1.79 1.88 1rl1A9 LYS 204 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 1rl1A9 LYS 204 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 1rl1A9 LYS 204 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1rl1A9 LYS 204 HB2 0.01 0.02 -0.03 -0.04 1.87 1.82 1rl1A9 LYS 204 HG2 0.03 0.11 -0.18 -0.04 1.46 1.37 1rl1A9 LYS 204 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1rl1A9 LYS 204 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1rl1A9 VAL 205 H 0.07 0.16 0.14 -0.55 8.24 8.07 1rl1A9 VAL 205 HA 0.11 0.08 0.84 -0.75 4.13 4.40 1rl1A9 VAL 205 HB 0.07 -0.07 0.12 -0.04 2.12 2.20 1rl1A9 VAL 205 HG13 0.05 0.02 -0.21 -0.04 0.97 0.79 1rl1A9 VAL 205 HG23 0.18 -0.01 -0.10 -0.04 0.95 0.99 1rl1A9 LEU 206 H 0.06 0.68 0.42 -0.55 8.37 8.98 1rl1A9 LEU 206 HA 0.03 0.12 0.77 -0.75 4.35 4.51 1rl1A9 LEU 206 HB3 0.02 -0.15 0.11 -0.04 1.64 1.59 1rl1A9 LEU 206 HG 0.02 0.01 0.07 -0.04 1.64 1.70 1rl1A9 LEU 206 HD13 0.04 0.05 -0.29 -0.04 0.93 0.69 1rl1A9 LEU 206 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1rl1A9 LEU 206 HB2 0.04 0.14 0.15 -0.04 1.64 1.93 1rl1A9 SER 207 H 0.02 0.13 0.12 -0.55 8.46 8.19 1rl1A9 SER 207 HA 0.01 0.12 0.25 -0.75 4.49 4.12 1rl1A9 SER 207 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 1rl1A9 SER 207 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1rl1A9 THR 208 H 0.02 -0.03 -0.26 -0.55 8.28 7.46 1rl1A9 THR 208 HA 0.01 0.09 0.56 -0.75 4.39 4.30 1rl1A9 THR 208 HB 0.01 0.00 -0.09 -0.04 4.32 4.20 1rl1A9 THR 208 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 1rl1A9 LYS 209 H 0.03 0.16 -0.06 -0.55 8.42 8.00 1rl1A9 LYS 209 HA 0.04 0.06 0.59 -0.75 4.32 4.25 1rl1A9 LYS 209 HB3 0.04 0.02 -0.08 -0.04 1.79 1.73 1rl1A9 LYS 209 HG3 0.03 -0.09 -0.41 -0.04 1.46 0.95 1rl1A9 LYS 209 HD3 0.06 0.06 -0.43 -0.04 1.68 1.33 1rl1A9 LYS 209 HE3 0.03 0.03 -0.16 -0.04 2.99 2.86 1rl1A9 LYS 209 HB2 0.06 0.07 -0.14 -0.04 1.87 1.82 1rl1A9 LYS 209 HG2 0.04 0.01 -0.23 -0.04 1.46 1.24 1rl1A9 LYS 209 HD2 0.04 -0.10 -0.09 -0.04 1.69 1.49 1rl1A9 LYS 209 HE2 0.04 0.00 -0.12 -0.04 2.99 2.86 1rl1A9 ILE 210 H 0.06 0.72 0.32 -0.55 8.25 8.81 1rl1A9 ILE 210 HA 0.10 0.08 0.98 -0.75 4.18 4.59 1rl1A9 ILE 210 HB 0.06 -0.06 0.18 -0.04 1.89 2.03 1rl1A9 ILE 210 HG13 0.04 0.05 -0.06 -0.04 1.21 1.20 1rl1A9 ILE 210 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.73 1rl1A9 ILE 210 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 1rl1A9 ILE 210 HG12 0.07 -0.00 -0.07 -0.04 1.49 1.44 1rl1A9 GLU 211 H 0.12 0.75 0.32 -0.55 8.60 9.25 1rl1A9 GLU 211 HA 0.12 0.12 0.70 -0.75 4.29 4.48 1rl1A9 GLU 211 HB3 0.09 -0.01 -0.03 -0.04 1.99 1.99 1rl1A9 GLU 211 HG3 0.07 0.02 -0.10 -0.04 2.34 2.29 1rl1A9 GLU 211 HB2 0.09 0.02 0.23 -0.04 2.09 2.39 1rl1A9 GLU 211 HG2 0.07 -0.00 -0.15 -0.04 2.34 2.22 1rl1A9 ILE 212 H 0.15 0.81 0.30 -0.55 8.25 8.96 1rl1A9 ILE 212 HA 0.28 0.12 0.99 -0.75 4.18 4.82 1rl1A9 ILE 212 HB 0.15 0.00 0.23 -0.04 1.89 2.24 1rl1A9 ILE 212 HG13 0.10 0.04 -0.11 -0.04 1.21 1.20 1rl1A9 ILE 212 HG23 0.28 0.01 -0.11 -0.04 0.93 1.06 1rl1A9 ILE 212 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1rl1A9 ILE 212 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.39 1rl1A9 LYS 213 H 0.20 0.65 0.29 -0.55 8.42 9.00 1rl1A9 LYS 213 HA 0.07 0.27 1.06 -0.75 4.32 4.97 1rl1A9 LYS 213 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.75 1rl1A9 LYS 213 HG3 0.03 -0.06 -0.13 -0.04 1.46 1.25 1rl1A9 LYS 213 HD3 -0.03 -0.06 -0.23 -0.04 1.68 1.31 1rl1A9 LYS 213 HE3 -0.00 -0.01 -0.14 -0.04 2.99 2.80 1rl1A9 LYS 213 HB2 0.07 -0.06 -0.14 -0.04 1.87 1.70 1rl1A9 LYS 213 HG2 0.01 0.13 -0.06 -0.04 1.46 1.50 1rl1A9 LYS 213 HD2 -0.03 0.06 -0.55 -0.04 1.69 1.13 1rl1A9 LYS 213 HE2 0.00 -0.03 -0.12 -0.04 2.99 2.80 1rl1A9 LEU 214 H -0.04 0.63 0.33 -0.55 8.37 8.75 1rl1A9 LEU 214 HA -0.14 0.33 0.97 -0.75 4.35 4.75 1rl1A9 LEU 214 HB3 -0.27 0.01 -0.00 -0.04 1.64 1.33 1rl1A9 LEU 214 HG -0.20 -0.08 0.10 -0.04 1.64 1.41 1rl1A9 LEU 214 HD13 0.17 0.00 -0.08 -0.04 0.93 0.98 1rl1A9 LEU 214 HD23 0.11 0.02 -0.14 -0.04 0.89 0.83 1rl1A9 LEU 214 HB2 -0.18 0.08 -0.03 -0.04 1.64 1.47 1rl1A9 LYS 215 H -0.11 0.78 0.27 -0.55 8.42 8.81 1rl1A9 LYS 215 HA -0.13 0.10 0.84 -0.75 4.32 4.38 1rl1A9 LYS 215 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.79 1rl1A9 LYS 215 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1rl1A9 LYS 215 HD3 -0.04 -0.08 -0.11 -0.04 1.68 1.41 1rl1A9 LYS 215 HE3 -0.03 -0.07 -0.40 -0.04 2.99 2.45 1rl1A9 LYS 215 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.80 1rl1A9 LYS 215 HG2 -0.06 -0.11 -0.23 -0.04 1.46 1.02 1rl1A9 LYS 215 HD2 -0.06 0.24 -0.20 -0.04 1.69 1.63 1rl1A9 LYS 215 HE2 -0.03 -0.07 -0.11 -0.04 2.99 2.74 1rl1A9 LYS 216 H -0.18 0.71 0.34 -0.55 8.42 8.74 1rl1A9 LYS 216 HA -0.01 0.02 0.46 -0.75 4.32 4.03 1rl1A9 LYS 216 HB3 -0.02 0.02 0.10 -0.04 1.79 1.86 1rl1A9 LYS 216 HG3 -0.61 0.06 0.11 -0.04 1.46 0.98 1rl1A9 LYS 216 HD3 -1.96 -0.14 0.05 -0.04 1.68 -0.42 1rl1A9 LYS 216 HE3 -0.30 -0.06 -0.04 -0.04 2.99 2.55 1rl1A9 LYS 216 HB2 -0.17 0.01 0.18 -0.04 1.87 1.84 1rl1A9 LYS 216 HG2 -0.89 -0.05 0.01 -0.04 1.46 0.48 1rl1A9 LYS 216 HD2 -0.79 0.13 0.11 -0.04 1.69 1.10 1rl1A9 LYS 216 HE2 -0.45 -0.04 -0.25 -0.04 2.99 2.22 1rl1A9 PRO 217 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1rl1A9 PRO 217 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1rl1A9 PRO 217 HG3 0.04 0.05 0.16 -0.04 2.03 2.23 1rl1A9 PRO 217 HD3 0.08 0.26 0.33 -0.04 3.65 4.28 1rl1A9 PRO 217 HB2 0.06 -0.02 0.10 -0.04 2.28 2.37 1rl1A9 PRO 217 HG2 0.07 -0.02 0.14 -0.04 2.03 2.18 1rl1A9 PRO 217 HD2 0.17 0.06 0.24 -0.04 3.68 4.12 1rl1A9 GLU 218 H 0.09 0.10 -0.10 -0.55 8.60 8.14 1rl1A9 GLU 218 HA 0.04 0.14 0.76 -0.75 4.29 4.47 1rl1A9 GLU 218 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1rl1A9 GLU 218 HG3 0.19 -0.02 0.04 -0.04 2.34 2.51 1rl1A9 GLU 218 HB2 0.07 0.02 -0.08 -0.04 2.09 2.06 1rl1A9 GLU 218 HG2 0.11 -0.03 0.05 -0.04 2.34 2.43 1rl1A9 ALA 219 H 0.02 0.15 0.03 -0.55 8.40 8.06 1rl1A9 ALA 219 HA -0.03 0.14 0.21 -0.75 4.34 3.91 1rl1A9 ALA 219 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1rl1A9 VAL 220 H 0.05 0.64 -0.05 -0.55 8.24 8.34 1rl1A9 VAL 220 HA 0.06 0.12 0.75 -0.75 4.13 4.31 1rl1A9 VAL 220 HB 0.13 -0.02 -0.14 -0.04 2.12 2.04 1rl1A9 VAL 220 HG13 0.37 0.03 -0.11 -0.04 0.97 1.22 1rl1A9 VAL 220 HG23 0.17 0.01 -0.13 -0.04 0.95 0.96 1rl1A9 ARG 221 H 0.07 0.16 0.07 -0.55 8.46 8.21 1rl1A9 ARG 221 HA -0.04 0.14 0.58 -0.75 4.34 4.27 1rl1A9 ARG 221 HB3 0.06 0.02 -0.12 -0.04 1.80 1.72 1rl1A9 ARG 221 HG3 0.00 0.00 -0.11 -0.04 1.67 1.52 1rl1A9 ARG 221 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1rl1A9 ARG 221 HB2 0.06 -0.01 0.12 -0.04 1.90 2.03 1rl1A9 ARG 221 HG2 -0.04 0.07 -0.24 -0.04 1.67 1.43 1rl1A9 ARG 221 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 1rl1A9 TRP 222 H 0.04 0.24 0.01 -0.55 7.97 7.71 1rl1A9 TRP 222 HA -0.09 0.13 0.48 -0.75 4.62 4.38 1rl1A9 TRP 222 HB3 -0.20 -0.02 0.04 -0.04 3.23 3.01 1rl1A9 TRP 222 HD1 -0.09 -0.04 -0.37 -0.04 7.22 6.67 1rl1A9 TRP 222 HE1 0.07 0.00 -0.06 -0.04 10.20 10.17 1rl1A9 TRP 222 HE3 -0.21 -0.08 0.07 -0.04 7.59 7.33 1rl1A9 TRP 222 HZ2 0.05 -0.04 -0.08 -0.04 7.44 7.32 1rl1A9 TRP 222 HZ3 -0.09 0.00 0.02 -0.04 7.13 7.02 1rl1A9 TRP 222 HH2 -0.02 0.13 -0.12 -0.04 7.19 7.14 1rl1A9 TRP 222 HB2 -0.13 -0.00 0.17 -0.04 3.23 3.22 1rl1A9 GLU 223 H 0.16 0.61 -0.05 -0.55 8.60 8.77 1rl1A9 GLU 223 HA 0.18 0.03 0.20 -0.75 4.29 3.95 1rl1A9 GLU 223 HB3 0.10 0.03 -0.02 -0.04 1.99 2.06 1rl1A9 GLU 223 HG3 0.10 0.17 0.10 -0.04 2.34 2.67 1rl1A9 GLU 223 HB2 0.09 -0.01 0.03 -0.04 2.09 2.16 1rl1A9 GLU 223 HG2 0.09 -0.03 0.01 -0.04 2.34 2.36 1rl1A9 LYS 224 H 0.10 0.09 -0.54 -0.55 8.42 7.51 1rl1A9 LYS 224 HA 0.19 0.17 0.60 -0.75 4.32 4.53 1rl1A9 LYS 224 HB3 0.08 0.06 -0.25 -0.04 1.79 1.65 1rl1A9 LYS 224 HG3 -0.02 0.08 -0.17 -0.04 1.46 1.31 1rl1A9 LYS 224 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1rl1A9 LYS 224 HE3 -0.01 0.00 0.04 -0.04 2.99 2.99 1rl1A9 LYS 224 HB2 0.06 -0.06 -0.40 -0.04 1.87 1.43 1rl1A9 LYS 224 HG2 0.03 -0.08 -0.11 -0.04 1.46 1.25 1rl1A9 LYS 224 HD2 0.02 0.12 -0.09 -0.04 1.69 1.69 1rl1A9 LYS 224 HE2 -0.03 0.17 0.09 -0.04 2.99 3.17 1rl1A9 LEU 225 H 0.06 0.53 -0.32 -0.55 8.37 8.10 1rl1A9 LEU 225 HA -0.02 -0.03 0.35 -0.75 4.35 3.90 1rl1A9 LEU 225 HB3 -1.08 -0.05 -0.01 -0.04 1.64 0.46 1rl1A9 LEU 225 HG -0.46 -0.00 -0.42 -0.04 1.64 0.72 1rl1A9 LEU 225 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.87 1rl1A9 LEU 225 HD23 -1.46 0.01 -0.12 -0.04 0.89 -0.72 1rl1A9 LEU 225 HB2 -0.84 0.11 0.05 -0.04 1.64 0.91 1rl1A9 GLU 226 H -0.11 0.08 -0.38 -0.55 8.60 7.65 1rl1A9 GLU 226 HA -0.12 0.17 0.35 -0.75 4.29 3.95 1rl1A9 GLU 226 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1rl1A9 GLU 226 HG3 -0.18 -0.00 -0.10 -0.04 2.34 2.02 1rl1A9 GLU 226 HB2 0.05 -0.09 0.18 -0.04 2.09 2.19 1rl1A9 GLU 226 HG2 0.13 0.04 -0.01 -0.04 2.34 2.45 1rl1A9 GLY 227 H -0.12 0.71 0.34 -0.55 8.43 8.81 1rl1A9 GLY 227 HA2 -0.11 0.08 0.28 -0.51 4.01 3.75 1rl1A9 GLY 227 HA3 -0.06 -0.04 0.38 -0.51 4.01 3.77 1rl1A9 GLN 228 H -0.02 0.37 0.39 -0.55 8.47 8.66 1rl1A9 GLN 228 HA -0.02 0.16 0.32 -0.75 4.36 4.07 1rl1A9 GLN 228 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.15 1rl1A9 GLN 228 HG3 -0.03 -0.08 -0.37 -0.04 2.39 1.87 1rl1A9 GLN 228 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1rl1A9 GLN 228 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1rl1A9 GLN 228 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 1rl1A9 GLN 228 HG2 -0.03 0.19 0.01 -0.04 2.40 2.53 1rl1A9 GLY 229 H 0.01 0.49 -0.15 -0.55 8.43 8.23 1rl1A9 GLY 229 HA2 0.09 -0.01 0.19 -0.51 4.01 3.77 1rl1A9 GLY 229 HA3 0.09 0.07 0.25 -0.51 4.01 3.91