============================================================================= 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 2.440 -0.746 7.061 -99.200 -91.000 TRP 7 1.040 6.769 -4.233 5.050 -99.200 -91.000 TRP6 7 1.020 9.072 -4.766 4.628 -99.200 -91.000 TYR 8 0.840 7.768 -10.451 -1.734 -99.200 -91.000 PHE 32 1.000 4.421 6.780 -4.683 -99.200 -91.000 TYR 49 0.840 -9.073 3.812 8.018 -99.200 -91.000 HIS 57 0.900 18.408 2.322 1.751 -99.200 -91.000 PHE 66 1.000 -1.600 4.846 -6.803 -99.200 -91.000 TRP 85 1.040 15.598 -0.193 0.172 -99.200 -91.000 TRP6 85 1.020 13.730 1.305 0.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl1A5 SER 138 H -0.04 0.13 0.15 -0.55 8.46 8.15 1rl1A5 SER 138 HA -0.06 -0.04 0.20 -0.75 4.49 3.83 1rl1A5 SER 138 HB3 -0.03 -0.10 -0.02 -0.04 3.93 3.73 1rl1A5 SER 138 HB2 0.00 -0.00 0.11 -0.04 3.95 4.03 1rl1A5 LYS 139 H -0.32 0.29 0.26 -0.55 8.42 8.09 1rl1A5 LYS 139 HA -0.14 0.25 0.65 -0.75 4.32 4.32 1rl1A5 LYS 139 HB3 -0.17 -0.05 -0.03 -0.04 1.79 1.50 1rl1A5 LYS 139 HG3 -0.08 0.04 -0.03 -0.04 1.46 1.35 1rl1A5 LYS 139 HD3 -0.04 0.02 0.15 -0.04 1.68 1.77 1rl1A5 LYS 139 HE3 0.08 0.15 0.13 -0.04 2.99 3.31 1rl1A5 LYS 139 HB2 -0.10 0.10 -0.15 -0.04 1.87 1.68 1rl1A5 LYS 139 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.35 1rl1A5 LYS 139 HD2 -0.06 -0.01 0.27 -0.04 1.69 1.85 1rl1A5 LYS 139 HE2 0.04 -0.04 0.06 -0.04 2.99 3.01 1rl1A5 ILE 140 H -0.11 0.34 0.25 -0.55 8.25 8.18 1rl1A5 ILE 140 HA -0.20 0.12 0.65 -0.75 4.18 3.99 1rl1A5 ILE 140 HB 0.03 -0.03 -0.17 -0.04 1.89 1.67 1rl1A5 ILE 140 HG13 0.26 -0.01 0.18 -0.04 1.21 1.59 1rl1A5 ILE 140 HG23 -0.03 0.03 -0.31 -0.04 0.93 0.59 1rl1A5 ILE 140 HD13 0.14 0.00 -0.17 -0.04 0.88 0.81 1rl1A5 ILE 140 HG12 0.13 0.14 -0.07 -0.04 1.49 1.64 1rl1A5 LYS 141 H 0.11 0.23 0.20 -0.55 8.42 8.41 1rl1A5 LYS 141 HA 0.14 0.12 0.81 -0.75 4.32 4.64 1rl1A5 LYS 141 HB3 0.06 0.03 0.05 -0.04 1.79 1.89 1rl1A5 LYS 141 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 1rl1A5 LYS 141 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 1rl1A5 LYS 141 HE3 0.04 0.00 -0.02 -0.04 2.99 2.98 1rl1A5 LYS 141 HB2 0.09 0.01 0.15 -0.04 1.87 2.08 1rl1A5 LYS 141 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 1rl1A5 LYS 141 HD2 0.01 -0.07 -0.28 -0.04 1.69 1.31 1rl1A5 LYS 141 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1rl1A5 TYR 142 H 0.12 0.28 0.26 -0.55 8.29 8.40 1rl1A5 TYR 142 HA 0.07 0.09 0.98 -0.75 4.56 4.95 1rl1A5 TYR 142 HB3 0.05 0.01 -0.35 -0.04 2.98 2.66 1rl1A5 TYR 142 HD2 0.10 0.06 -0.10 -0.04 7.15 7.17 1rl1A5 TYR 142 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.78 1rl1A5 TYR 142 HB2 0.09 0.04 -0.01 -0.04 3.06 3.14 1rl1A5 ASP 143 H 0.19 0.72 0.33 -0.55 8.40 9.10 1rl1A5 ASP 143 HA -0.07 0.14 0.74 -0.75 4.63 4.68 1rl1A5 ASP 143 HB3 0.05 0.05 0.13 -0.04 2.70 2.89 1rl1A5 ASP 143 HB2 -0.02 0.03 0.04 -0.04 2.71 2.71 1rl1A5 TRP 144 H -0.08 0.32 0.27 -0.55 7.97 7.93 1rl1A5 TRP 144 HA 0.11 -0.01 0.67 -0.75 4.62 4.64 1rl1A5 TRP 144 HB3 0.18 0.03 -0.04 -0.04 3.23 3.36 1rl1A5 TRP 144 HD1 -0.04 -0.01 -0.21 -0.04 7.22 6.91 1rl1A5 TRP 144 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 1rl1A5 TRP 144 HE3 0.00 0.15 -0.19 -0.04 7.59 7.52 1rl1A5 TRP 144 HZ2 0.07 0.02 0.04 -0.04 7.44 7.53 1rl1A5 TRP 144 HZ3 -0.01 0.07 -0.18 -0.04 7.13 6.96 1rl1A5 TRP 144 HH2 0.07 0.13 -0.08 -0.04 7.19 7.27 1rl1A5 TRP 144 HB2 0.10 0.17 0.27 -0.04 3.23 3.73 1rl1A5 TYR 145 H 0.47 0.90 0.48 -0.55 8.29 9.59 1rl1A5 TYR 145 HA -0.09 0.11 0.67 -0.75 4.56 4.49 1rl1A5 TYR 145 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.90 1rl1A5 TYR 145 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1rl1A5 TYR 145 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 1rl1A5 TYR 145 HB2 -0.03 0.05 -0.14 -0.04 3.06 2.90 1rl1A5 GLN 146 H -1.32 0.29 0.25 -0.55 8.47 7.14 1rl1A5 GLN 146 HA -0.20 0.15 0.96 -0.75 4.36 4.52 1rl1A5 GLN 146 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 1rl1A5 GLN 146 HG3 -0.21 0.06 0.08 -0.04 2.39 2.28 1rl1A5 GLN 146 HE21 0.17 -0.09 -0.10 -0.04 6.97 6.91 1rl1A5 GLN 146 HE22 0.23 0.59 -0.02 -0.04 7.69 8.44 1rl1A5 GLN 146 HB2 0.16 0.01 -0.15 -0.04 2.15 2.13 1rl1A5 GLN 146 HG2 -0.13 0.02 -0.20 -0.04 2.40 2.04 1rl1A5 THR 147 H -0.19 0.70 0.32 -0.55 8.28 8.55 1rl1A5 THR 147 HA -0.14 0.17 0.66 -0.75 4.39 4.32 1rl1A5 THR 147 HB -0.02 -0.07 0.19 -0.04 4.32 4.37 1rl1A5 THR 147 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 1rl1A5 GLU 148 H -0.04 0.15 0.12 -0.55 8.60 8.28 1rl1A5 GLU 148 HA -0.04 0.07 0.27 -0.75 4.29 3.84 1rl1A5 GLU 148 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1rl1A5 GLU 148 HG3 -0.01 0.09 -0.17 -0.04 2.34 2.22 1rl1A5 GLU 148 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1rl1A5 GLU 148 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 1rl1A5 SER 149 H -0.05 -0.08 -0.27 -0.55 8.46 7.51 1rl1A5 SER 149 HA -0.06 0.22 0.69 -0.75 4.49 4.58 1rl1A5 SER 149 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.93 1rl1A5 SER 149 HB2 -0.03 -0.04 -0.00 -0.04 3.95 3.83 1rl1A5 GLN 150 H -0.07 -0.07 -0.01 -0.55 8.47 7.77 1rl1A5 GLN 150 HA -0.10 0.24 0.87 -0.75 4.36 4.62 1rl1A5 GLN 150 HB3 -0.02 0.08 -0.14 -0.04 2.02 1.90 1rl1A5 GLN 150 HG3 -0.02 -0.11 -0.10 -0.04 2.39 2.12 1rl1A5 GLN 150 HE21 0.03 -0.05 -0.09 -0.04 6.97 6.82 1rl1A5 GLN 150 HE22 0.02 0.02 -0.09 -0.04 7.69 7.60 1rl1A5 GLN 150 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 1rl1A5 GLN 150 HG2 -0.03 0.09 -0.19 -0.04 2.40 2.23 1rl1A5 VAL 151 H -0.18 0.72 0.35 -0.55 8.24 8.57 1rl1A5 VAL 151 HA -0.16 0.09 0.98 -0.75 4.13 4.29 1rl1A5 VAL 151 HB -0.46 0.10 0.21 -0.04 2.12 1.94 1rl1A5 VAL 151 HG13 -0.25 -0.01 -0.08 -0.04 0.97 0.58 1rl1A5 VAL 151 HG23 -0.92 0.01 -0.00 -0.04 0.95 -0.00 1rl1A5 VAL 152 H 0.09 0.74 0.35 -0.55 8.24 8.87 1rl1A5 VAL 152 HA 0.10 0.28 1.01 -0.75 4.13 4.77 1rl1A5 VAL 152 HB 0.26 -0.08 -0.06 -0.04 2.12 2.20 1rl1A5 VAL 152 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.92 1rl1A5 VAL 152 HG23 0.11 0.02 -0.37 -0.04 0.95 0.66 1rl1A5 ILE 153 H 0.15 0.83 0.30 -0.55 8.25 8.98 1rl1A5 ILE 153 HA 0.32 0.09 1.08 -0.75 4.18 4.92 1rl1A5 ILE 153 HB 0.13 -0.04 0.14 -0.04 1.89 2.08 1rl1A5 ILE 153 HG13 0.10 -0.06 -0.50 -0.04 1.21 0.71 1rl1A5 ILE 153 HG23 0.23 -0.00 -0.12 -0.04 0.93 0.99 1rl1A5 ILE 153 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 1rl1A5 ILE 153 HG12 0.13 0.02 -0.15 -0.04 1.49 1.45 1rl1A5 THR 154 H 0.23 0.39 0.04 -0.55 8.28 8.40 1rl1A5 THR 154 HA 0.12 0.13 0.66 -0.75 4.39 4.55 1rl1A5 THR 154 HB 0.08 -0.02 0.04 -0.04 4.32 4.38 1rl1A5 THR 154 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 1rl1A5 LEU 155 H 0.11 0.78 0.28 -0.55 8.37 9.00 1rl1A5 LEU 155 HA 0.19 0.02 0.76 -0.75 4.35 4.57 1rl1A5 LEU 155 HB3 0.04 -0.01 0.23 -0.04 1.64 1.86 1rl1A5 LEU 155 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 1rl1A5 LEU 155 HD13 0.06 0.03 -0.11 -0.04 0.93 0.87 1rl1A5 LEU 155 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.66 1rl1A5 LEU 155 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1rl1A5 MET 156 H 0.14 0.47 0.42 -0.55 8.47 8.94 1rl1A5 MET 156 HA 0.07 0.04 0.50 -0.75 4.52 4.38 1rl1A5 MET 156 HB3 0.06 -0.02 0.01 -0.04 2.03 2.04 1rl1A5 MET 156 HG3 0.05 -0.03 -0.09 -0.04 2.56 2.44 1rl1A5 MET 156 HE3 0.03 0.02 -0.09 -0.04 2.10 2.02 1rl1A5 MET 156 HB2 0.09 0.03 0.07 -0.04 2.15 2.29 1rl1A5 MET 156 HG2 0.09 0.04 -0.02 -0.04 2.63 2.71 1rl1A5 ILE 157 H 0.05 0.69 0.17 -0.55 8.25 8.61 1rl1A5 ILE 157 HA 0.05 0.02 0.56 -0.75 4.18 4.06 1rl1A5 ILE 157 HB 0.06 0.12 -0.24 -0.04 1.89 1.79 1rl1A5 ILE 157 HG13 -0.03 -0.02 -0.41 -0.04 1.21 0.71 1rl1A5 ILE 157 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 1rl1A5 ILE 157 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.64 1rl1A5 ILE 157 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.25 1rl1A5 LYS 158 H 0.02 0.12 0.05 -0.55 8.42 8.06 1rl1A5 LYS 158 HA 0.01 0.02 0.57 -0.75 4.32 4.16 1rl1A5 LYS 158 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 1rl1A5 LYS 158 HG3 0.03 -0.03 0.07 -0.04 1.46 1.48 1rl1A5 LYS 158 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 1rl1A5 LYS 158 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1rl1A5 LYS 158 HB2 0.01 0.00 0.22 -0.04 1.87 2.05 1rl1A5 LYS 158 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1rl1A5 LYS 158 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1rl1A5 LYS 158 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1rl1A5 ASN 159 H 0.00 0.68 0.63 -0.55 8.53 9.30 1rl1A5 ASN 159 HA -0.00 -0.01 0.39 -0.75 4.76 4.38 1rl1A5 ASN 159 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.85 1rl1A5 ASN 159 HD21 -0.01 0.47 -0.23 -0.04 7.03 7.22 1rl1A5 ASN 159 HD22 -0.00 -0.07 -0.11 -0.04 7.74 7.51 1rl1A5 ASN 159 HB2 -0.02 0.15 0.50 -0.04 2.88 3.46 1rl1A5 VAL 160 H 0.00 0.59 0.33 -0.55 8.24 8.61 1rl1A5 VAL 160 HA -0.01 0.15 0.76 -0.75 4.13 4.27 1rl1A5 VAL 160 HB -0.00 0.05 -0.07 -0.04 2.12 2.06 1rl1A5 VAL 160 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 1rl1A5 VAL 160 HG23 0.00 0.01 -0.13 -0.04 0.95 0.80 1rl1A5 GLN 161 H 0.00 0.27 0.15 -0.55 8.47 8.34 1rl1A5 GLN 161 HA 0.02 0.16 0.63 -0.75 4.36 4.42 1rl1A5 GLN 161 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1rl1A5 GLN 161 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 1rl1A5 GLN 161 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1rl1A5 GLN 161 HE22 0.00 0.04 -0.01 -0.04 7.69 7.69 1rl1A5 GLN 161 HB2 0.01 0.11 -0.08 -0.04 2.15 2.14 1rl1A5 GLN 161 HG2 0.02 -0.14 0.02 -0.04 2.40 2.25 1rl1A5 LYS 162 H 0.04 0.20 0.10 -0.55 8.42 8.21 1rl1A5 LYS 162 HA 0.10 0.07 0.32 -0.75 4.32 4.05 1rl1A5 LYS 162 HB3 0.04 -0.05 0.16 -0.04 1.79 1.90 1rl1A5 LYS 162 HG3 0.06 0.05 -0.19 -0.04 1.46 1.34 1rl1A5 LYS 162 HD3 0.18 0.01 0.09 -0.04 1.68 1.91 1rl1A5 LYS 162 HE3 0.03 0.01 0.06 -0.04 2.99 3.05 1rl1A5 LYS 162 HB2 0.05 0.04 0.17 -0.04 1.87 2.08 1rl1A5 LYS 162 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1rl1A5 LYS 162 HD2 0.09 0.05 0.01 -0.04 1.69 1.80 1rl1A5 LYS 162 HE2 0.09 -0.05 0.08 -0.04 2.99 3.07 1rl1A5 ASN 163 H 0.03 0.05 -0.21 -0.55 8.53 7.85 1rl1A5 ASN 163 HA 0.04 0.09 0.26 -0.75 4.76 4.40 1rl1A5 ASN 163 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 1rl1A5 ASN 163 HD21 0.00 0.04 -0.36 -0.04 7.03 6.67 1rl1A5 ASN 163 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.55 1rl1A5 ASN 163 HB2 0.02 0.05 0.04 -0.04 2.88 2.94 1rl1A5 ASP 164 H 0.02 0.48 -0.37 -0.55 8.40 7.98 1rl1A5 ASP 164 HA -0.00 0.04 0.56 -0.75 4.63 4.47 1rl1A5 ASP 164 HB3 -0.02 0.09 0.13 -0.04 2.70 2.86 1rl1A5 ASP 164 HB2 -0.00 0.05 0.07 -0.04 2.71 2.78 1rl1A5 VAL 165 H 0.03 0.51 -0.11 -0.55 8.24 8.11 1rl1A5 VAL 165 HA -0.09 0.15 0.59 -0.75 4.13 4.04 1rl1A5 VAL 165 HB 0.11 0.07 0.14 -0.04 2.12 2.40 1rl1A5 VAL 165 HG13 -0.45 -0.03 -0.17 -0.04 0.97 0.28 1rl1A5 VAL 165 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 1rl1A5 ASN 166 H -0.13 0.78 0.29 -0.55 8.53 8.92 1rl1A5 ASN 166 HA -0.01 0.08 0.73 -0.75 4.76 4.81 1rl1A5 ASN 166 HB3 -0.04 -0.01 0.09 -0.04 2.79 2.79 1rl1A5 ASN 166 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1rl1A5 ASN 166 HD22 0.00 -0.03 -0.13 -0.04 7.74 7.54 1rl1A5 ASN 166 HB2 -0.00 0.09 -0.11 -0.04 2.88 2.81 1rl1A5 VAL 167 H -0.10 0.22 0.07 -0.55 8.24 7.88 1rl1A5 VAL 167 HA -0.34 0.23 1.06 -0.75 4.13 4.31 1rl1A5 VAL 167 HB -0.37 0.01 0.03 -0.04 2.12 1.75 1rl1A5 VAL 167 HG13 -1.07 -0.01 -0.27 -0.04 0.97 -0.42 1rl1A5 VAL 167 HG23 -0.79 -0.00 -0.20 -0.04 0.95 -0.09 1rl1A5 GLU 168 H -0.26 0.77 0.32 -0.55 8.60 8.88 1rl1A5 GLU 168 HA -0.01 0.11 0.81 -0.75 4.29 4.45 1rl1A5 GLU 168 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.87 1rl1A5 GLU 168 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 1rl1A5 GLU 168 HB2 -0.09 0.04 0.20 -0.04 2.09 2.21 1rl1A5 GLU 168 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1rl1A5 PHE 169 H 0.25 0.32 0.15 -0.55 8.34 8.51 1rl1A5 PHE 169 HA 0.02 0.17 0.77 -0.75 4.62 4.83 1rl1A5 PHE 169 HB3 0.04 -0.01 0.02 -0.04 3.06 3.07 1rl1A5 PHE 169 HD2 0.06 0.02 -0.05 -0.04 7.28 7.28 1rl1A5 PHE 169 HE2 0.17 0.01 -0.14 -0.04 7.38 7.39 1rl1A5 PHE 169 HZ 0.23 0.06 -0.18 -0.04 7.32 7.40 1rl1A5 PHE 169 HB2 0.05 0.03 0.14 -0.04 3.15 3.32 1rl1A5 SER 170 H 0.12 0.23 -0.08 -0.55 8.46 8.18 1rl1A5 SER 170 HA 0.08 0.14 0.48 -0.75 4.49 4.44 1rl1A5 SER 170 HB3 0.05 0.03 0.21 -0.04 3.93 4.17 1rl1A5 SER 170 HB2 0.04 -0.03 0.16 -0.04 3.95 4.07 1rl1A5 GLU 171 H 0.10 0.19 0.02 -0.55 8.60 8.36 1rl1A5 GLU 171 HA 0.07 0.00 0.46 -0.75 4.29 4.07 1rl1A5 GLU 171 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1rl1A5 GLU 171 HG3 0.04 -0.08 -0.19 -0.04 2.34 2.07 1rl1A5 GLU 171 HB2 0.03 0.14 0.27 -0.04 2.09 2.48 1rl1A5 GLU 171 HG2 0.04 0.14 -0.04 -0.04 2.34 2.44 1rl1A5 LYS 172 H 0.03 0.65 0.06 -0.55 8.42 8.61 1rl1A5 LYS 172 HA -0.00 0.02 0.33 -0.75 4.32 3.91 1rl1A5 LYS 172 HB3 0.00 0.04 0.12 -0.04 1.79 1.92 1rl1A5 LYS 172 HG3 0.03 -0.20 -0.17 -0.04 1.46 1.08 1rl1A5 LYS 172 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1rl1A5 LYS 172 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1rl1A5 LYS 172 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.82 1rl1A5 LYS 172 HG2 0.02 0.13 0.02 -0.04 1.46 1.59 1rl1A5 LYS 172 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1rl1A5 LYS 172 HE2 0.00 0.14 -0.08 -0.04 2.99 3.00 1rl1A5 GLU 173 H 0.02 0.24 0.02 -0.55 8.60 8.33 1rl1A5 GLU 173 HA 0.01 0.10 0.55 -0.75 4.29 4.20 1rl1A5 GLU 173 HB3 -0.03 0.09 -0.08 -0.04 1.99 1.92 1rl1A5 GLU 173 HG3 -0.04 -0.00 -0.34 -0.04 2.34 1.92 1rl1A5 GLU 173 HB2 -0.04 0.01 -0.34 -0.04 2.09 1.69 1rl1A5 GLU 173 HG2 -0.02 -0.05 -0.24 -0.04 2.34 1.99 1rl1A5 LEU 174 H -0.02 0.66 0.23 -0.55 8.37 8.70 1rl1A5 LEU 174 HA -0.05 0.17 0.76 -0.75 4.35 4.48 1rl1A5 LEU 174 HB3 -0.03 -0.01 0.23 -0.04 1.64 1.80 1rl1A5 LEU 174 HG -0.14 -0.07 -0.20 -0.04 1.64 1.18 1rl1A5 LEU 174 HD13 -0.31 0.02 -0.22 -0.04 0.93 0.38 1rl1A5 LEU 174 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1rl1A5 LEU 174 HB2 0.09 0.04 0.04 -0.04 1.64 1.77 1rl1A5 SER 175 H -0.17 0.66 0.20 -0.55 8.46 8.60 1rl1A5 SER 175 HA -0.13 0.20 0.93 -0.75 4.49 4.75 1rl1A5 SER 175 HB3 -0.09 0.01 0.04 -0.04 3.93 3.85 1rl1A5 SER 175 HB2 -0.11 0.01 0.26 -0.04 3.95 4.07 1rl1A5 ALA 176 H -0.17 0.72 0.20 -0.55 8.40 8.61 1rl1A5 ALA 176 HA -0.27 0.10 0.82 -0.75 4.34 4.23 1rl1A5 ALA 176 HB3 -0.20 -0.01 -0.02 -0.04 1.41 1.14 1rl1A5 LEU 177 H -0.15 0.74 0.36 -0.55 8.37 8.77 1rl1A5 LEU 177 HA -0.05 0.09 0.89 -0.75 4.35 4.52 1rl1A5 LEU 177 HB3 -0.04 -0.00 0.04 -0.04 1.64 1.59 1rl1A5 LEU 177 HG -0.05 -0.01 -0.04 -0.04 1.64 1.50 1rl1A5 LEU 177 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1rl1A5 LEU 177 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1rl1A5 LEU 177 HB2 -0.07 0.12 0.25 -0.04 1.64 1.90 1rl1A5 VAL 178 H -0.00 0.77 0.23 -0.55 8.24 8.68 1rl1A5 VAL 178 HA -0.04 0.19 0.73 -0.75 4.13 4.26 1rl1A5 VAL 178 HB 0.07 -0.05 -0.04 -0.04 2.12 2.06 1rl1A5 VAL 178 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 1rl1A5 VAL 178 HG23 -0.05 0.00 -0.40 -0.04 0.95 0.46 1rl1A5 LYS 179 H -0.02 0.70 0.22 -0.55 8.42 8.76 1rl1A5 LYS 179 HA -0.00 -0.03 0.63 -0.75 4.32 4.16 1rl1A5 LYS 179 HB3 -0.01 0.04 0.07 -0.04 1.79 1.84 1rl1A5 LYS 179 HG3 -0.01 0.23 0.14 -0.04 1.46 1.78 1rl1A5 LYS 179 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1rl1A5 LYS 179 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.85 1rl1A5 LYS 179 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.86 1rl1A5 LYS 179 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1rl1A5 LYS 179 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1rl1A5 LYS 179 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1rl1A5 LEU 180 H -0.04 0.67 0.24 -0.55 8.37 8.69 1rl1A5 LEU 180 HA -0.18 0.20 0.66 -0.75 4.35 4.27 1rl1A5 LEU 180 HB3 -0.14 -0.12 -0.20 -0.04 1.64 1.14 1rl1A5 LEU 180 HG -0.75 0.01 -0.11 -0.04 1.64 0.74 1rl1A5 LEU 180 HD13 -0.17 -0.00 -0.16 -0.04 0.93 0.55 1rl1A5 LEU 180 HD23 -0.71 0.02 -0.05 -0.04 0.89 0.11 1rl1A5 LEU 180 HB2 -0.32 0.03 -0.20 -0.04 1.64 1.11 1rl1A5 PRO 181 HA -0.04 0.04 0.26 -0.51 4.44 4.19 1rl1A5 PRO 181 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 1rl1A5 PRO 181 HG3 -0.04 -0.02 0.09 -0.04 2.03 2.02 1rl1A5 PRO 181 HD3 -0.08 0.31 0.21 -0.04 3.65 4.05 1rl1A5 PRO 181 HB2 -0.05 0.00 0.06 -0.04 2.28 2.26 1rl1A5 PRO 181 HG2 -0.05 0.21 0.12 -0.04 2.03 2.28 1rl1A5 PRO 181 HD2 -0.12 0.10 0.16 -0.04 3.68 3.78 1rl1A5 SER 182 H -0.07 0.09 -0.35 -0.55 8.46 7.59 1rl1A5 SER 182 HA -0.02 0.06 0.38 -0.75 4.49 4.16 1rl1A5 SER 182 HB3 -0.02 0.01 0.13 -0.04 3.93 4.02 1rl1A5 SER 182 HB2 -0.03 0.01 0.03 -0.04 3.95 3.91 1rl1A5 GLY 183 H -0.02 0.56 -0.42 -0.55 8.43 8.00 1rl1A5 GLY 183 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.78 1rl1A5 GLY 183 HA3 -0.01 -0.01 0.43 -0.51 4.01 3.91 1rl1A5 GLU 184 H -0.02 0.55 -0.06 -0.55 8.60 8.53 1rl1A5 GLU 184 HA 0.02 0.15 0.75 -0.75 4.29 4.45 1rl1A5 GLU 184 HB3 -0.02 -0.06 -0.12 -0.04 1.99 1.74 1rl1A5 GLU 184 HG3 0.10 -0.01 0.11 -0.04 2.34 2.50 1rl1A5 GLU 184 HB2 0.02 0.12 -0.19 -0.04 2.09 2.00 1rl1A5 GLU 184 HG2 0.17 0.02 -0.13 -0.04 2.34 2.36 1rl1A5 ASP 185 H 0.08 0.27 0.18 -0.55 8.40 8.38 1rl1A5 ASP 185 HA 0.04 0.03 0.86 -0.75 4.63 4.81 1rl1A5 ASP 185 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 1rl1A5 ASP 185 HB2 0.02 0.02 -0.06 -0.04 2.71 2.65 1rl1A5 TYR 186 H 0.14 0.71 0.24 -0.55 8.29 8.83 1rl1A5 TYR 186 HA -0.02 0.06 0.75 -0.75 4.56 4.60 1rl1A5 TYR 186 HB3 -0.02 -0.05 -0.05 -0.04 2.98 2.83 1rl1A5 TYR 186 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.96 1rl1A5 TYR 186 HE2 0.01 -0.05 0.04 -0.04 6.85 6.80 1rl1A5 TYR 186 HB2 -0.02 0.18 0.10 -0.04 3.06 3.28 1rl1A5 ASN 187 H -0.05 0.21 -0.06 -0.55 8.53 8.09 1rl1A5 ASN 187 HA -0.03 0.27 0.76 -0.75 4.76 5.01 1rl1A5 ASN 187 HB3 -0.04 -0.00 -0.16 -0.04 2.79 2.55 1rl1A5 ASN 187 HD21 -0.08 0.37 -0.29 -0.04 7.03 6.98 1rl1A5 ASN 187 HD22 -0.09 -0.03 -0.28 -0.04 7.74 7.30 1rl1A5 ASN 187 HB2 -0.02 0.02 -0.19 -0.04 2.88 2.65 1rl1A5 LEU 188 H -0.10 0.70 0.25 -0.55 8.37 8.67 1rl1A5 LEU 188 HA -0.13 0.14 0.70 -0.75 4.35 4.31 1rl1A5 LEU 188 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.43 1rl1A5 LEU 188 HG -0.34 -0.03 -0.20 -0.04 1.64 1.02 1rl1A5 LEU 188 HD13 -0.32 0.02 0.04 -0.04 0.93 0.63 1rl1A5 LEU 188 HD23 -0.79 -0.01 -0.12 -0.04 0.89 -0.06 1rl1A5 LEU 188 HB2 -0.15 0.01 -0.09 -0.04 1.64 1.37 1rl1A5 LYS 189 H -0.13 0.24 0.04 -0.55 8.42 8.01 1rl1A5 LYS 189 HA -0.11 0.30 0.82 -0.75 4.32 4.58 1rl1A5 LYS 189 HB3 -0.07 -0.01 -0.04 -0.04 1.79 1.63 1rl1A5 LYS 189 HG3 -0.08 -0.00 -0.34 -0.04 1.46 0.99 1rl1A5 LYS 189 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 1rl1A5 LYS 189 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1rl1A5 LYS 189 HB2 -0.07 0.01 0.08 -0.04 1.87 1.84 1rl1A5 LYS 189 HG2 -0.08 0.01 -0.03 -0.04 1.46 1.32 1rl1A5 LYS 189 HD2 -0.05 0.02 -0.10 -0.04 1.69 1.52 1rl1A5 LYS 189 HE2 -0.05 0.01 -0.11 -0.04 2.99 2.80 1rl1A5 LEU 190 H -0.12 0.72 0.15 -0.55 8.37 8.58 1rl1A5 LEU 190 HA -0.10 0.13 0.84 -0.75 4.35 4.47 1rl1A5 LEU 190 HB3 -0.11 0.02 -0.13 -0.04 1.64 1.38 1rl1A5 LEU 190 HG -0.30 -0.01 -0.15 -0.04 1.64 1.14 1rl1A5 LEU 190 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.51 1rl1A5 LEU 190 HD23 -0.35 0.03 -0.13 -0.04 0.89 0.40 1rl1A5 LEU 190 HB2 -0.10 -0.02 0.13 -0.04 1.64 1.61 1rl1A5 GLU 191 H -0.06 0.23 0.05 -0.55 8.60 8.28 1rl1A5 GLU 191 HA -0.05 0.12 0.66 -0.75 4.29 4.27 1rl1A5 GLU 191 HB3 -0.06 0.12 0.10 -0.04 1.99 2.10 1rl1A5 GLU 191 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.24 1rl1A5 GLU 191 HB2 -0.06 -0.08 0.22 -0.04 2.09 2.13 1rl1A5 GLU 191 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 1rl1A5 LEU 192 H -0.02 0.22 0.27 -0.55 8.37 8.30 1rl1A5 LEU 192 HA 0.06 0.10 0.35 -0.75 4.35 4.10 1rl1A5 LEU 192 HB3 0.15 0.13 0.03 -0.04 1.64 1.91 1rl1A5 LEU 192 HG 0.07 -0.04 0.16 -0.04 1.64 1.79 1rl1A5 LEU 192 HD13 0.20 0.04 -0.09 -0.04 0.93 1.04 1rl1A5 LEU 192 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 1rl1A5 LEU 192 HB2 0.00 0.07 -0.05 -0.04 1.64 1.62 1rl1A5 LEU 193 H -0.18 0.71 0.20 -0.55 8.37 8.55 1rl1A5 LEU 193 HA -0.39 -0.07 0.19 -0.75 4.35 3.32 1rl1A5 LEU 193 HB3 -0.78 -0.01 0.04 -0.04 1.64 0.85 1rl1A5 LEU 193 HG -1.16 0.02 -0.17 -0.04 1.64 0.28 1rl1A5 LEU 193 HD13 -0.28 0.01 -0.13 -0.04 0.93 0.49 1rl1A5 LEU 193 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.78 1rl1A5 LEU 193 HB2 -0.21 0.22 -0.32 -0.04 1.64 1.28 1rl1A5 HIS 194 H -1.39 0.16 -0.21 -0.55 8.41 6.42 1rl1A5 HIS 194 HA -0.39 0.17 0.68 -0.75 4.63 4.34 1rl1A5 HIS 194 HB3 -0.30 0.05 0.07 -0.04 3.20 2.97 1rl1A5 HIS 194 HD2 -0.23 -0.00 0.01 -0.04 6.97 6.70 1rl1A5 HIS 194 HE1 -0.29 -0.08 -0.04 -0.04 7.75 7.29 1rl1A5 HIS 194 HB2 -0.88 -0.03 -0.01 -0.04 3.26 2.31 1rl1A5 PRO 195 HA 0.05 0.22 0.56 -0.51 4.44 4.75 1rl1A5 PRO 195 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 1rl1A5 PRO 195 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 1rl1A5 PRO 195 HD3 -0.08 0.18 0.09 -0.04 3.65 3.80 1rl1A5 PRO 195 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 1rl1A5 PRO 195 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 1rl1A5 PRO 195 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 1rl1A5 ILE 196 H 0.11 0.20 0.21 -0.55 8.25 8.21 1rl1A5 ILE 196 HA 0.12 0.12 0.68 -0.75 4.18 4.34 1rl1A5 ILE 196 HB 0.09 0.09 -0.02 -0.04 1.89 2.02 1rl1A5 ILE 196 HG13 0.17 -0.08 -0.02 -0.04 1.21 1.24 1rl1A5 ILE 196 HG23 0.40 0.04 -0.25 -0.04 0.93 1.08 1rl1A5 ILE 196 HD13 -0.00 -0.02 -0.40 -0.04 0.88 0.42 1rl1A5 ILE 196 HG12 0.20 0.03 -0.14 -0.04 1.49 1.53 1rl1A5 ILE 197 H 0.04 0.20 0.12 -0.55 8.25 8.06 1rl1A5 ILE 197 HA 0.02 0.11 0.48 -0.75 4.18 4.03 1rl1A5 ILE 197 HB 0.00 0.04 0.18 -0.04 1.89 2.07 1rl1A5 ILE 197 HG13 0.03 -0.02 0.08 -0.04 1.21 1.26 1rl1A5 ILE 197 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.82 1rl1A5 ILE 197 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1rl1A5 ILE 197 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1rl1A5 PRO 198 HA -0.05 0.05 0.22 -0.51 4.44 4.15 1rl1A5 PRO 198 HB3 0.06 0.19 0.09 -0.04 2.02 2.32 1rl1A5 PRO 198 HG3 0.07 -0.16 -0.03 -0.04 2.03 1.86 1rl1A5 PRO 198 HD3 0.03 0.25 0.33 -0.04 3.65 4.22 1rl1A5 PRO 198 HB2 0.02 0.01 0.10 -0.04 2.28 2.36 1rl1A5 PRO 198 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 1rl1A5 PRO 198 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1rl1A5 GLU 199 H -0.02 0.07 -0.25 -0.55 8.60 7.85 1rl1A5 GLU 199 HA -0.04 0.07 0.38 -0.75 4.29 3.94 1rl1A5 GLU 199 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1rl1A5 GLU 199 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 1rl1A5 GLU 199 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.01 1rl1A5 GLU 199 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1rl1A5 GLN 200 H -0.07 0.51 -0.40 -0.55 8.47 7.96 1rl1A5 GLN 200 HA -0.07 0.07 0.53 -0.75 4.36 4.14 1rl1A5 GLN 200 HB3 -0.05 -0.08 0.23 -0.04 2.02 2.08 1rl1A5 GLN 200 HG3 -0.02 0.03 0.00 -0.04 2.39 2.37 1rl1A5 GLN 200 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1rl1A5 GLN 200 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 1rl1A5 GLN 200 HB2 -0.05 0.09 0.09 -0.04 2.15 2.25 1rl1A5 GLN 200 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.28 1rl1A5 SER 201 H -0.22 0.53 -0.30 -0.55 8.46 7.92 1rl1A5 SER 201 HA -0.34 0.09 0.92 -0.75 4.49 4.41 1rl1A5 SER 201 HB3 -2.16 -0.06 0.05 -0.04 3.93 1.71 1rl1A5 SER 201 HB2 -1.09 0.03 0.13 -0.04 3.95 2.98 1rl1A5 THR 202 H -0.08 0.75 0.46 -0.55 8.28 8.86 1rl1A5 THR 202 HA -0.01 0.12 0.63 -0.75 4.39 4.38 1rl1A5 THR 202 HB -0.08 0.14 -0.15 -0.04 4.32 4.19 1rl1A5 THR 202 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 1rl1A5 PHE 203 H -0.16 0.27 0.20 -0.55 8.34 8.10 1rl1A5 PHE 203 HA 0.08 0.19 0.64 -0.75 4.62 4.77 1rl1A5 PHE 203 HB3 0.18 0.09 -0.04 -0.04 3.06 3.24 1rl1A5 PHE 203 HD2 0.20 -0.02 -0.36 -0.04 7.28 7.07 1rl1A5 PHE 203 HE2 0.11 0.05 -0.05 -0.04 7.38 7.44 1rl1A5 PHE 203 HZ 0.05 0.08 -0.05 -0.04 7.32 7.36 1rl1A5 PHE 203 HB2 0.09 -0.02 -0.18 -0.04 3.15 3.00 1rl1A5 LYS 204 H 0.20 0.74 0.23 -0.55 8.42 9.03 1rl1A5 LYS 204 HA 0.05 0.12 0.86 -0.75 4.32 4.61 1rl1A5 LYS 204 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1rl1A5 LYS 204 HG3 0.04 -0.03 -0.19 -0.04 1.46 1.24 1rl1A5 LYS 204 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 1rl1A5 LYS 204 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1rl1A5 LYS 204 HB2 0.08 -0.01 0.19 -0.04 1.87 2.09 1rl1A5 LYS 204 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 1rl1A5 LYS 204 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1rl1A5 LYS 204 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1rl1A5 VAL 205 H 0.11 0.20 0.07 -0.55 8.24 8.08 1rl1A5 VAL 205 HA 0.13 0.11 0.65 -0.75 4.13 4.26 1rl1A5 VAL 205 HB 0.11 -0.04 0.14 -0.04 2.12 2.29 1rl1A5 VAL 205 HG13 0.07 -0.00 -0.36 -0.04 0.97 0.64 1rl1A5 VAL 205 HG23 0.30 0.03 -0.09 -0.04 0.95 1.14 1rl1A5 LEU 206 H 0.07 0.70 0.38 -0.55 8.37 8.96 1rl1A5 LEU 206 HA 0.04 0.11 0.85 -0.75 4.35 4.59 1rl1A5 LEU 206 HB3 0.03 -0.11 0.10 -0.04 1.64 1.63 1rl1A5 LEU 206 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1rl1A5 LEU 206 HD13 0.05 0.01 -0.23 -0.04 0.93 0.72 1rl1A5 LEU 206 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1rl1A5 LEU 206 HB2 0.04 0.19 0.22 -0.04 1.64 2.05 1rl1A5 SER 207 H 0.02 0.18 0.15 -0.55 8.46 8.26 1rl1A5 SER 207 HA 0.02 0.29 0.30 -0.75 4.49 4.35 1rl1A5 SER 207 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1rl1A5 SER 207 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1rl1A5 THR 208 H 0.02 0.01 -0.33 -0.55 8.28 7.44 1rl1A5 THR 208 HA 0.02 0.03 0.68 -0.75 4.39 4.36 1rl1A5 THR 208 HB 0.02 0.01 -0.07 -0.04 4.32 4.24 1rl1A5 THR 208 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 1rl1A5 LYS 209 H 0.04 0.41 -0.10 -0.55 8.42 8.21 1rl1A5 LYS 209 HA 0.05 0.16 0.78 -0.75 4.32 4.56 1rl1A5 LYS 209 HB3 0.05 0.04 -0.33 -0.04 1.79 1.50 1rl1A5 LYS 209 HG3 0.05 0.00 -0.16 -0.04 1.46 1.31 1rl1A5 LYS 209 HD3 0.03 0.01 -0.17 -0.04 1.68 1.51 1rl1A5 LYS 209 HE3 0.02 0.03 -0.09 -0.04 2.99 2.90 1rl1A5 LYS 209 HB2 0.06 0.04 -0.27 -0.04 1.87 1.67 1rl1A5 LYS 209 HG2 0.04 -0.16 -0.11 -0.04 1.46 1.18 1rl1A5 LYS 209 HD2 0.04 0.02 -0.17 -0.04 1.69 1.54 1rl1A5 LYS 209 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1rl1A5 ILE 210 H 0.06 0.81 0.26 -0.55 8.25 8.83 1rl1A5 ILE 210 HA 0.10 0.13 0.96 -0.75 4.18 4.61 1rl1A5 ILE 210 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 1rl1A5 ILE 210 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.05 1rl1A5 ILE 210 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1rl1A5 ILE 210 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.65 1rl1A5 ILE 210 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1rl1A5 GLU 211 H 0.12 0.75 0.28 -0.55 8.60 9.21 1rl1A5 GLU 211 HA 0.11 0.17 0.80 -0.75 4.29 4.62 1rl1A5 GLU 211 HB3 0.09 0.01 0.00 -0.04 1.99 2.05 1rl1A5 GLU 211 HG3 0.07 0.06 -0.08 -0.04 2.34 2.35 1rl1A5 GLU 211 HB2 0.09 -0.04 0.24 -0.04 2.09 2.35 1rl1A5 GLU 211 HG2 0.07 -0.02 -0.13 -0.04 2.34 2.22 1rl1A5 ILE 212 H 0.13 0.76 0.34 -0.55 8.25 8.93 1rl1A5 ILE 212 HA 0.28 0.10 0.88 -0.75 4.18 4.69 1rl1A5 ILE 212 HB 0.13 -0.05 0.16 -0.04 1.89 2.09 1rl1A5 ILE 212 HG13 0.06 0.09 -0.05 -0.04 1.21 1.28 1rl1A5 ILE 212 HG23 0.33 0.01 -0.07 -0.04 0.93 1.17 1rl1A5 ILE 212 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1rl1A5 ILE 212 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.37 1rl1A5 LYS 213 H 0.18 0.76 0.30 -0.55 8.42 9.10 1rl1A5 LYS 213 HA 0.06 0.24 0.88 -0.75 4.32 4.75 1rl1A5 LYS 213 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.72 1rl1A5 LYS 213 HG3 0.03 -0.07 -0.14 -0.04 1.46 1.24 1rl1A5 LYS 213 HD3 -0.02 -0.05 -0.26 -0.04 1.68 1.31 1rl1A5 LYS 213 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.78 1rl1A5 LYS 213 HB2 0.07 -0.03 -0.16 -0.04 1.87 1.70 1rl1A5 LYS 213 HG2 0.01 0.15 -0.07 -0.04 1.46 1.50 1rl1A5 LYS 213 HD2 -0.03 0.05 -0.53 -0.04 1.69 1.14 1rl1A5 LYS 213 HE2 0.00 -0.04 -0.13 -0.04 2.99 2.79 1rl1A5 LEU 214 H -0.03 0.72 0.28 -0.55 8.37 8.79 1rl1A5 LEU 214 HA -0.09 0.30 0.90 -0.75 4.35 4.71 1rl1A5 LEU 214 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1rl1A5 LEU 214 HG -0.11 0.00 0.15 -0.04 1.64 1.64 1rl1A5 LEU 214 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 1rl1A5 LEU 214 HD23 0.12 -0.04 -0.22 -0.04 0.89 0.70 1rl1A5 LEU 214 HB2 -0.04 0.05 -0.07 -0.04 1.64 1.53 1rl1A5 LYS 215 H -0.07 0.71 0.22 -0.55 8.42 8.72 1rl1A5 LYS 215 HA -0.08 0.06 0.88 -0.75 4.32 4.43 1rl1A5 LYS 215 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.80 1rl1A5 LYS 215 HG3 -0.04 -0.11 -0.14 -0.04 1.46 1.13 1rl1A5 LYS 215 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1rl1A5 LYS 215 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1rl1A5 LYS 215 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1rl1A5 LYS 215 HG2 -0.03 0.23 -0.15 -0.04 1.46 1.46 1rl1A5 LYS 215 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1rl1A5 LYS 215 HE2 -0.02 -0.09 -0.09 -0.04 2.99 2.75 1rl1A5 LYS 216 H -0.10 0.68 0.35 -0.55 8.42 8.80 1rl1A5 LYS 216 HA 0.06 0.01 0.43 -0.75 4.32 4.06 1rl1A5 LYS 216 HB3 0.11 0.01 0.14 -0.04 1.79 2.00 1rl1A5 LYS 216 HG3 -0.34 -0.03 0.04 -0.04 1.46 1.08 1rl1A5 LYS 216 HD3 -1.55 -0.13 -0.01 -0.04 1.68 -0.06 1rl1A5 LYS 216 HE3 -0.18 0.05 -0.21 -0.04 2.99 2.62 1rl1A5 LYS 216 HB2 -0.06 0.05 0.19 -0.04 1.87 2.01 1rl1A5 LYS 216 HG2 -0.19 -0.04 0.00 -0.04 1.46 1.20 1rl1A5 LYS 216 HD2 -0.26 0.17 0.09 -0.04 1.69 1.65 1rl1A5 LYS 216 HE2 -0.34 -0.17 -0.61 -0.04 2.99 1.83 1rl1A5 PRO 217 HA 0.01 0.05 0.39 -0.51 4.44 4.39 1rl1A5 PRO 217 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1rl1A5 PRO 217 HG3 0.03 -0.03 0.19 -0.04 2.03 2.18 1rl1A5 PRO 217 HD3 0.08 0.17 0.33 -0.04 3.65 4.19 1rl1A5 PRO 217 HB2 0.03 0.01 0.11 -0.04 2.28 2.39 1rl1A5 PRO 217 HG2 0.06 0.05 0.15 -0.04 2.03 2.24 1rl1A5 PRO 217 HD2 0.13 0.16 0.28 -0.04 3.68 4.22 1rl1A5 GLU 218 H 0.05 0.14 -0.08 -0.55 8.60 8.16 1rl1A5 GLU 218 HA 0.01 0.11 0.78 -0.75 4.29 4.43 1rl1A5 GLU 218 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 1rl1A5 GLU 218 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1rl1A5 GLU 218 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1rl1A5 GLU 218 HG2 0.01 0.04 -0.37 -0.04 2.34 1.97 1rl1A5 ALA 219 H 0.00 0.12 0.03 -0.55 8.40 8.00 1rl1A5 ALA 219 HA -0.02 0.20 0.53 -0.75 4.34 4.30 1rl1A5 ALA 219 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1rl1A5 VAL 220 H 0.03 0.59 0.09 -0.55 8.24 8.40 1rl1A5 VAL 220 HA 0.04 0.04 0.83 -0.75 4.13 4.29 1rl1A5 VAL 220 HB 0.02 -0.06 -0.18 -0.04 2.12 1.87 1rl1A5 VAL 220 HG13 0.07 0.03 -0.04 -0.04 0.97 0.98 1rl1A5 VAL 220 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 1rl1A5 ARG 221 H 0.04 0.08 0.06 -0.55 8.46 8.09 1rl1A5 ARG 221 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1rl1A5 ARG 221 HB3 0.07 -0.03 0.07 -0.04 1.80 1.86 1rl1A5 ARG 221 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.50 1rl1A5 ARG 221 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 1rl1A5 ARG 221 HB2 0.02 -0.06 0.03 -0.04 1.90 1.85 1rl1A5 ARG 221 HG2 0.11 0.20 -0.36 -0.04 1.67 1.58 1rl1A5 ARG 221 HD2 0.04 0.02 -0.10 -0.04 3.22 3.14 1rl1A5 TRP 222 H 0.14 0.12 0.14 -0.55 7.97 7.82 1rl1A5 TRP 222 HA 0.14 0.07 0.59 -0.75 4.62 4.67 1rl1A5 TRP 222 HB3 0.10 0.12 0.04 -0.04 3.23 3.45 1rl1A5 TRP 222 HD1 -0.04 0.08 -0.20 -0.04 7.22 7.02 1rl1A5 TRP 222 HE1 -0.10 0.01 0.01 -0.04 10.20 10.07 1rl1A5 TRP 222 HE3 -0.07 0.12 0.20 -0.04 7.59 7.81 1rl1A5 TRP 222 HZ2 0.04 0.02 -0.10 -0.04 7.44 7.36 1rl1A5 TRP 222 HZ3 -0.07 -0.02 0.13 -0.04 7.13 7.13 1rl1A5 TRP 222 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1rl1A5 TRP 222 HB2 0.07 -0.07 -0.03 -0.04 3.23 3.16 1rl1A5 GLU 223 H 0.24 0.16 0.13 -0.55 8.60 8.58 1rl1A5 GLU 223 HA 0.17 0.09 0.44 -0.75 4.29 4.24 1rl1A5 GLU 223 HB3 0.10 -0.02 0.03 -0.04 1.99 2.07 1rl1A5 GLU 223 HG3 0.07 0.12 0.04 -0.04 2.34 2.53 1rl1A5 GLU 223 HB2 0.10 -0.05 0.11 -0.04 2.09 2.20 1rl1A5 GLU 223 HG2 0.12 -0.02 0.08 -0.04 2.34 2.48 1rl1A5 LYS 224 H 0.21 0.22 -0.08 -0.55 8.42 8.21 1rl1A5 LYS 224 HA 0.37 0.13 0.56 -0.75 4.32 4.63 1rl1A5 LYS 224 HB3 0.11 -0.06 0.05 -0.04 1.79 1.84 1rl1A5 LYS 224 HG3 0.13 -0.06 -0.45 -0.04 1.46 1.03 1rl1A5 LYS 224 HD3 0.05 -0.21 -0.09 -0.04 1.68 1.39 1rl1A5 LYS 224 HE3 0.06 0.19 -0.04 -0.04 2.99 3.15 1rl1A5 LYS 224 HB2 0.06 0.01 -0.02 -0.04 1.87 1.88 1rl1A5 LYS 224 HG2 0.21 0.08 0.02 -0.04 1.46 1.73 1rl1A5 LYS 224 HD2 0.09 0.04 -0.06 -0.04 1.69 1.71 1rl1A5 LYS 224 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 1rl1A5 LEU 225 H -0.41 0.12 0.07 -0.55 8.37 7.60 1rl1A5 LEU 225 HA -0.05 0.10 0.53 -0.75 4.35 4.18 1rl1A5 LEU 225 HB3 -1.42 -0.05 0.12 -0.04 1.64 0.24 1rl1A5 LEU 225 HG -0.35 -0.01 -0.30 -0.04 1.64 0.94 1rl1A5 LEU 225 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.72 1rl1A5 LEU 225 HD23 -0.69 0.00 -0.08 -0.04 0.89 0.08 1rl1A5 LEU 225 HB2 -2.41 0.04 0.05 -0.04 1.64 -0.72 1rl1A5 GLU 226 H -0.16 -0.00 -0.02 -0.55 8.60 7.87 1rl1A5 GLU 226 HA -0.07 0.16 0.39 -0.75 4.29 4.02 1rl1A5 GLU 226 HB3 -0.04 0.03 0.09 -0.04 1.99 2.03 1rl1A5 GLU 226 HG3 -0.08 -0.04 -0.12 -0.04 2.34 2.06 1rl1A5 GLU 226 HB2 -0.01 0.04 0.01 -0.04 2.09 2.10 1rl1A5 GLU 226 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1rl1A5 GLY 227 H -0.09 0.57 0.14 -0.55 8.43 8.51 1rl1A5 GLY 227 HA2 -0.17 0.08 0.33 -0.51 4.01 3.74 1rl1A5 GLY 227 HA3 -0.09 0.05 0.26 -0.51 4.01 3.71 1rl1A5 GLN 228 H -0.10 0.20 0.04 -0.55 8.47 8.07 1rl1A5 GLN 228 HA -0.04 0.03 0.37 -0.75 4.36 3.97 1rl1A5 GLN 228 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1rl1A5 GLN 228 HG3 -0.02 -0.08 -0.44 -0.04 2.39 1.80 1rl1A5 GLN 228 HE21 0.01 0.57 0.06 -0.04 6.97 7.57 1rl1A5 GLN 228 HE22 0.03 -0.09 -0.01 -0.04 7.69 7.58 1rl1A5 GLN 228 HB2 -0.00 0.10 0.37 -0.04 2.15 2.58 1rl1A5 GLN 228 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 1rl1A5 GLY 229 H -0.02 0.35 -0.41 -0.55 8.43 7.80 1rl1A5 GLY 229 HA2 0.03 -0.01 0.09 -0.51 4.01 3.61 1rl1A5 GLY 229 HA3 -0.04 0.10 0.26 -0.51 4.01 3.82