============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 34.216 -36.312 34.888 -99.200 -91.000 HIS 6 0.900 39.439 -42.487 31.846 -99.200 -91.000 TYR 12 0.840 37.481 -30.007 28.839 -99.200 -91.000 TRP 18 1.040 37.101 -31.552 25.194 -99.200 -91.000 TRP6 18 1.020 34.934 -31.618 26.165 -99.200 -91.000 TYR 22 0.840 34.926 -39.909 15.111 -99.200 -91.000 TRP 25 1.040 42.562 -39.921 10.107 -99.200 -91.000 TRP6 25 1.020 41.354 -38.332 8.839 -99.200 -91.000 TYR 57 0.840 44.240 -30.504 5.556 -99.200 -91.000 TRP 63 1.040 43.990 -30.514 1.702 -99.200 -91.000 TRP6 63 1.020 42.312 -29.147 2.693 -99.200 -91.000 TRP 85 1.040 37.976 -30.682 1.199 -99.200 -91.000 TRP6 85 1.020 37.135 -32.134 2.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rl0B1 GLU 153 HA -0.01 -0.04 0.24 -0.75 4.29 3.73 2rl0B1 GLU 153 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2rl0B1 GLU 153 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 2rl0B1 GLU 153 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 2rl0B1 GLU 153 HG3 -0.03 0.04 -0.40 -0.04 2.34 1.90 2rl0B1 LYS 154 H -0.04 0.13 0.11 -0.55 8.42 8.07 2rl0B1 LYS 154 HA -0.19 0.35 1.19 -0.75 4.32 4.92 2rl0B1 LYS 154 HB2 -0.20 -0.06 0.04 -0.04 1.87 1.61 2rl0B1 LYS 154 HB3 -1.00 0.02 -0.11 -0.04 1.79 0.65 2rl0B1 LYS 154 HG2 -0.27 0.04 -0.15 -0.04 1.46 1.04 2rl0B1 LYS 154 HG3 -0.13 -0.03 -0.28 -0.04 1.46 0.99 2rl0B1 LYS 154 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 2rl0B1 LYS 154 HD3 -0.06 -0.01 -0.10 -0.04 1.68 1.47 2rl0B1 LYS 154 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.84 2rl0B1 LYS 154 HE3 -0.09 0.00 -0.14 -0.04 2.99 2.71 2rl0B1 CYS 155 H -0.23 0.57 0.24 -0.55 8.50 8.52 2rl0B1 CYS 155 HA -0.13 0.18 0.82 -0.75 4.58 4.70 2rl0B1 CYS 155 HB2 0.07 -0.05 -0.11 -0.04 2.97 2.84 2rl0B1 CYS 155 HB3 0.18 0.12 -0.07 -0.04 2.97 3.16 2rl0B1 PHE 156 H 0.15 0.29 0.16 -0.55 8.34 8.38 2rl0B1 PHE 156 HA -0.04 0.22 1.01 -0.75 4.62 5.05 2rl0B1 PHE 156 HB2 0.05 -0.02 0.04 -0.04 3.15 3.18 2rl0B1 PHE 156 HB3 0.04 0.04 -0.05 -0.04 3.06 3.06 2rl0B1 PHE 156 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.19 2rl0B1 PHE 156 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 2rl0B1 PHE 156 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.18 2rl0B1 ASP 157 H 0.08 0.82 0.17 -0.55 8.40 8.92 2rl0B1 ASP 157 HA 0.27 0.13 0.75 -0.75 4.63 5.03 2rl0B1 ASP 157 HB2 0.19 0.07 -0.09 -0.04 2.71 2.85 2rl0B1 ASP 157 HB3 0.08 -0.03 0.13 -0.04 2.70 2.84 2rl0B1 HIS 158 H 0.25 0.24 0.01 -0.55 8.41 8.36 2rl0B1 HIS 158 HA 0.06 0.11 0.19 -0.75 4.63 4.24 2rl0B1 HIS 158 HB2 0.06 0.03 0.04 -0.04 3.26 3.35 2rl0B1 HIS 158 HB3 0.05 0.01 0.05 -0.04 3.20 3.27 2rl0B1 HIS 158 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.87 2rl0B1 HIS 158 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 2rl0B1 ALA 159 H 0.13 0.04 -0.12 -0.55 8.40 7.90 2rl0B1 ALA 159 HA -0.02 0.12 0.50 -0.75 4.34 4.19 2rl0B1 ALA 159 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 2rl0B1 ALA 160 H 0.07 0.07 -0.31 -0.55 8.40 7.69 2rl0B1 ALA 160 HA 0.02 0.19 0.60 -0.75 4.34 4.39 2rl0B1 ALA 160 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2rl0B1 GLY 161 H -0.02 0.24 -0.13 -0.55 8.43 7.97 2rl0B1 GLY 161 HA2 -0.06 0.00 0.27 -0.51 4.01 3.72 2rl0B1 GLY 161 HA3 -0.05 0.09 0.56 -0.51 4.01 4.10 2rl0B1 THR 162 H -0.02 0.24 0.07 -0.55 8.28 8.03 2rl0B1 THR 162 HA -0.17 0.24 0.82 -0.75 4.39 4.53 2rl0B1 THR 162 HB -0.55 0.06 0.02 -0.04 4.32 3.81 2rl0B1 THR 162 HG23 -0.10 0.05 -0.19 -0.04 1.22 0.94 2rl0B1 SER 163 H -0.53 0.34 0.23 -0.55 8.46 7.95 2rl0B1 SER 163 HA -0.38 0.18 0.94 -0.75 4.49 4.48 2rl0B1 SER 163 HB2 -0.44 0.05 0.04 -0.04 3.95 3.56 2rl0B1 SER 163 HB3 0.03 -0.01 -0.16 -0.04 3.93 3.75 2rl0B1 TYR 164 H -0.40 0.78 0.37 -0.55 8.29 8.49 2rl0B1 TYR 164 HA -0.24 0.13 0.76 -0.75 4.56 4.46 2rl0B1 TYR 164 HB2 -0.47 -0.07 -0.10 -0.04 3.06 2.39 2rl0B1 TYR 164 HB3 -0.17 0.04 0.03 -0.04 2.98 2.84 2rl0B1 TYR 164 HD2 -0.76 -0.01 -0.23 -0.04 7.15 6.11 2rl0B1 TYR 164 HE2 -0.71 -0.02 -0.16 -0.04 6.85 5.91 2rl0B1 VAL 165 H 0.02 0.13 0.16 -0.55 8.24 8.00 2rl0B1 VAL 165 HA -0.06 0.39 1.12 -0.75 4.13 4.83 2rl0B1 VAL 165 HB -0.02 0.04 0.18 -0.04 2.12 2.29 2rl0B1 VAL 165 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 2rl0B1 VAL 165 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2rl0B1 VAL 166 H 0.00 0.30 0.16 -0.55 8.24 8.15 2rl0B1 VAL 166 HA 0.04 -0.00 0.15 -0.75 4.13 3.57 2rl0B1 VAL 166 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 2rl0B1 VAL 166 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2rl0B1 VAL 166 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2rl0B1 GLY 167 H 0.06 0.69 0.32 -0.55 8.43 8.95 2rl0B1 GLY 167 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2rl0B1 GLY 167 HA3 0.03 0.09 0.59 -0.51 4.01 4.22 2rl0B1 GLU 168 H 0.10 0.44 -0.15 -0.55 8.60 8.44 2rl0B1 GLU 168 HA 0.09 0.11 0.72 -0.75 4.29 4.46 2rl0B1 GLU 168 HB2 0.21 -0.05 0.09 -0.04 2.09 2.29 2rl0B1 GLU 168 HB3 0.21 0.05 0.08 -0.04 1.99 2.29 2rl0B1 GLU 168 HG2 0.09 0.03 -0.01 -0.04 2.34 2.41 2rl0B1 GLU 168 HG3 0.09 0.17 0.00 -0.04 2.34 2.55 2rl0B1 THR 169 H 0.10 0.18 0.24 -0.55 8.28 8.26 2rl0B1 THR 169 HA 0.03 0.40 1.07 -0.75 4.39 5.14 2rl0B1 THR 169 HB 0.00 -0.05 0.05 -0.04 4.32 4.29 2rl0B1 THR 169 HG23 -0.15 0.01 -0.13 -0.04 1.22 0.91 2rl0B1 TRP 170 H -0.35 0.57 0.34 -0.55 7.97 7.99 2rl0B1 TRP 170 HA -0.11 0.11 0.48 -0.75 4.62 4.35 2rl0B1 TRP 170 HB2 -0.14 0.01 0.13 -0.04 3.23 3.19 2rl0B1 TRP 170 HB3 -0.59 0.06 -0.15 -0.04 3.23 2.52 2rl0B1 TRP 170 HD1 -0.05 0.32 -0.23 -0.04 7.22 7.22 2rl0B1 TRP 170 HE1 -0.00 -0.06 -0.19 -0.04 10.20 9.90 2rl0B1 TRP 170 HE3 -0.65 -0.07 -0.44 -0.04 7.59 6.40 2rl0B1 TRP 170 HZ2 -0.01 0.02 -0.27 -0.04 7.44 7.14 2rl0B1 TRP 170 HZ3 -0.19 -0.03 -0.28 -0.04 7.13 6.59 2rl0B1 TRP 170 HH2 -0.05 -0.02 -0.33 -0.04 7.19 6.75 2rl0B1 GLU 171 H 0.16 0.17 0.17 -0.55 8.60 8.56 2rl0B1 GLU 171 HA -0.16 0.29 0.96 -0.75 4.29 4.62 2rl0B1 GLU 171 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.03 2rl0B1 GLU 171 HB3 0.06 -0.02 0.11 -0.04 1.99 2.11 2rl0B1 GLU 171 HG2 0.00 0.02 -0.28 -0.04 2.34 2.05 2rl0B1 GLU 171 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 2rl0B1 LYS 172 H -0.15 0.54 0.28 -0.55 8.42 8.53 2rl0B1 LYS 172 HA 0.10 0.16 0.43 -0.75 4.32 4.26 2rl0B1 LYS 172 HB2 0.16 0.01 0.11 -0.04 1.87 2.10 2rl0B1 LYS 172 HB3 0.16 -0.02 -0.14 -0.04 1.79 1.74 2rl0B1 LYS 172 HG2 -0.16 -0.08 -0.14 -0.04 1.46 1.05 2rl0B1 LYS 172 HG3 0.02 0.21 -0.22 -0.04 1.46 1.43 2rl0B1 LYS 172 HD2 0.21 -0.02 -0.13 -0.04 1.69 1.72 2rl0B1 LYS 172 HD3 -0.05 -0.04 -0.14 -0.04 1.68 1.41 2rl0B1 LYS 172 HE2 0.17 -0.04 -0.03 -0.04 2.99 3.06 2rl0B1 LYS 172 HE3 0.10 0.03 -0.04 -0.04 2.99 3.03 2rl0B1 PRO 173 HA -0.01 0.32 0.70 -0.51 4.44 4.93 2rl0B1 PRO 173 HB2 -0.00 -0.09 -0.16 -0.04 2.28 1.99 2rl0B1 PRO 173 HB3 -0.00 0.17 -0.04 -0.04 2.02 2.11 2rl0B1 PRO 173 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 2rl0B1 PRO 173 HG3 0.03 0.08 -0.00 -0.04 2.03 2.10 2rl0B1 PRO 173 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 2rl0B1 PRO 173 HD3 0.08 0.16 0.09 -0.04 3.65 3.93 2rl0B1 TYR 174 H -0.05 0.73 -0.04 -0.55 8.29 8.37 2rl0B1 TYR 174 HA -0.10 0.08 0.62 -0.75 4.56 4.41 2rl0B1 TYR 174 HB2 -0.13 0.05 -0.30 -0.04 3.06 2.64 2rl0B1 TYR 174 HB3 -0.20 -0.02 -0.23 -0.04 2.98 2.48 2rl0B1 TYR 174 HD2 -0.18 -0.00 -0.12 -0.04 7.15 6.81 2rl0B1 TYR 174 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 2rl0B1 GLN 175 H -0.41 0.18 0.01 -0.55 8.47 7.70 2rl0B1 GLN 175 HA -0.31 0.05 0.31 -0.75 4.36 3.67 2rl0B1 GLN 175 HB2 -0.69 0.08 -0.20 -0.04 2.15 1.29 2rl0B1 GLN 175 HB3 -0.36 0.04 0.14 -0.04 2.02 1.80 2rl0B1 GLN 175 HG2 -0.53 0.02 0.04 -0.04 2.40 1.89 2rl0B1 GLN 175 HG3 -1.80 -0.05 -0.13 -0.04 2.39 0.36 2rl0B1 GLN 175 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 2rl0B1 GLN 175 HE22 -0.24 -0.00 -0.01 -0.04 7.69 7.39 2rl0B1 GLY 176 H -0.14 0.08 -0.27 -0.55 8.43 7.56 2rl0B1 GLY 176 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2rl0B1 GLY 176 HA3 0.02 0.14 0.28 -0.51 4.01 3.94 2rl0B1 TRP 177 H -0.51 0.36 0.08 -0.55 7.97 7.35 2rl0B1 TRP 177 HA -0.06 0.22 0.87 -0.75 4.62 4.89 2rl0B1 TRP 177 HB2 -0.10 0.07 -0.02 -0.04 3.23 3.15 2rl0B1 TRP 177 HB3 -0.06 -0.01 -0.08 -0.04 3.23 3.04 2rl0B1 TRP 177 HD1 -0.04 -0.04 0.07 -0.04 7.22 7.17 2rl0B1 TRP 177 HE1 -0.02 -0.01 0.03 -0.04 10.20 10.15 2rl0B1 TRP 177 HE3 -0.14 -0.03 -0.77 -0.04 7.59 6.61 2rl0B1 TRP 177 HZ2 0.02 -0.00 -0.05 -0.04 7.44 7.36 2rl0B1 TRP 177 HZ3 -0.14 -0.07 -0.41 -0.04 7.13 6.47 2rl0B1 TRP 177 HH2 0.01 -0.04 -0.62 -0.04 7.19 6.50 2rl0B1 MET 178 H -0.77 0.24 -0.02 -0.55 8.47 7.38 2rl0B1 MET 178 HA -0.34 0.04 0.55 -0.75 4.52 4.02 2rl0B1 MET 178 HB2 -0.27 0.14 0.04 -0.04 2.15 2.02 2rl0B1 MET 178 HB3 -0.31 -0.01 0.01 -0.04 2.03 1.68 2rl0B1 MET 178 HG2 -2.26 -0.03 -0.10 -0.04 2.63 0.20 2rl0B1 MET 178 HG3 -1.88 0.05 0.02 -0.04 2.56 0.71 2rl0B1 MET 178 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 2rl0B1 MET 179 H -0.09 0.13 0.13 -0.55 8.47 8.09 2rl0B1 MET 179 HA -0.05 0.27 0.89 -0.75 4.52 4.87 2rl0B1 MET 179 HB2 -0.05 -0.07 -0.01 -0.04 2.15 1.98 2rl0B1 MET 179 HB3 -0.05 0.04 -0.05 -0.04 2.03 1.93 2rl0B1 MET 179 HG2 -0.03 0.03 -0.21 -0.04 2.63 2.38 2rl0B1 MET 179 HG3 -0.03 -0.01 -0.10 -0.04 2.56 2.38 2rl0B1 MET 179 HE3 0.00 0.02 -0.27 -0.04 2.10 1.80 2rl0B1 VAL 180 H -0.09 0.69 0.20 -0.55 8.24 8.49 2rl0B1 VAL 180 HA -0.12 0.15 0.66 -0.75 4.13 4.06 2rl0B1 VAL 180 HB -0.21 -0.07 -0.17 -0.04 2.12 1.63 2rl0B1 VAL 180 HG13 -0.27 -0.02 -0.35 -0.04 0.97 0.29 2rl0B1 VAL 180 HG23 -0.16 0.02 -0.28 -0.04 0.95 0.49 2rl0B1 ASP 181 H -0.16 0.62 0.29 -0.55 8.40 8.60 2rl0B1 ASP 181 HA -0.26 0.28 1.00 -0.75 4.63 4.89 2rl0B1 ASP 181 HB2 -0.13 -0.02 0.18 -0.04 2.71 2.71 2rl0B1 ASP 181 HB3 -0.15 0.04 -0.01 -0.04 2.70 2.53 2rl0B1 CYS 182 H -0.68 0.79 0.39 -0.55 8.50 8.46 2rl0B1 CYS 182 HA -0.44 0.34 1.22 -0.75 4.58 4.95 2rl0B1 CYS 182 HB2 -2.17 -0.02 -0.07 -0.04 2.97 0.66 2rl0B1 CYS 182 HB3 -0.97 0.01 -0.21 -0.04 2.97 1.76 2rl0B1 THR 183 H -0.29 0.64 0.38 -0.55 8.28 8.46 2rl0B1 THR 183 HA -0.09 0.37 1.03 -0.75 4.39 4.95 2rl0B1 THR 183 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 2rl0B1 THR 183 HG23 -0.00 0.04 -0.19 -0.04 1.22 1.03 2rl0B1 CYS 184 H 0.21 0.67 0.22 -0.55 8.50 9.04 2rl0B1 CYS 184 HA 0.21 0.07 0.62 -0.75 4.58 4.73 2rl0B1 CYS 184 HB2 0.38 0.00 -0.10 -0.04 2.97 3.21 2rl0B1 CYS 184 HB3 0.17 0.08 0.03 -0.04 2.97 3.21 2rl0B1 LEU 185 H 0.07 0.79 0.42 -0.55 8.37 9.10 2rl0B1 LEU 185 HA 0.03 0.13 0.85 -0.75 4.35 4.60 2rl0B1 LEU 185 HB2 0.02 0.09 -0.09 -0.04 1.64 1.62 2rl0B1 LEU 185 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.51 2rl0B1 LEU 185 HG -0.00 0.05 -0.15 -0.04 1.64 1.50 2rl0B1 LEU 185 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2rl0B1 LEU 185 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 2rl0B1 GLY 186 H 0.05 0.38 0.06 -0.55 8.43 8.38 2rl0B1 GLY 186 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 2rl0B1 GLY 186 HA3 0.02 0.18 0.39 -0.51 4.01 4.09 2rl0B1 GLU 187 H 0.02 0.37 0.25 -0.55 8.60 8.69 2rl0B1 GLU 187 HA 0.02 0.08 0.36 -0.75 4.29 3.99 2rl0B1 GLU 187 HB2 0.02 0.03 -0.31 -0.04 2.09 1.80 2rl0B1 GLU 187 HB3 0.02 0.03 0.18 -0.04 1.99 2.17 2rl0B1 GLU 187 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 2rl0B1 GLU 187 HG3 0.02 0.12 -0.19 -0.04 2.34 2.25 2rl0B1 GLY 188 H 0.03 0.07 -0.42 -0.55 8.43 7.56 2rl0B1 GLY 188 HA2 0.03 0.03 0.32 -0.51 4.01 3.87 2rl0B1 GLY 188 HA3 0.02 0.11 0.26 -0.51 4.01 3.90 2rl0B1 SER 189 H 0.04 0.36 -0.60 -0.55 8.46 7.71 2rl0B1 SER 189 HA 0.05 0.24 0.98 -0.75 4.49 5.01 2rl0B1 SER 189 HB2 0.04 -0.02 0.18 -0.04 3.95 4.10 2rl0B1 SER 189 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 2rl0B1 GLY 190 H 0.06 0.06 -0.15 -0.55 8.43 7.86 2rl0B1 GLY 190 HA2 0.06 0.13 0.34 -0.51 4.01 4.04 2rl0B1 GLY 190 HA3 0.14 0.04 0.42 -0.51 4.01 4.10 2rl0B1 ARG 191 H 0.05 0.37 -0.01 -0.55 8.46 8.32 2rl0B1 ARG 191 HA 0.06 0.15 0.17 -0.75 4.34 3.97 2rl0B1 ARG 191 HB2 0.04 0.07 -0.09 -0.04 1.90 1.88 2rl0B1 ARG 191 HB3 0.03 -0.11 -0.14 -0.04 1.80 1.54 2rl0B1 ARG 191 HG2 0.02 0.08 -0.23 -0.04 1.67 1.51 2rl0B1 ARG 191 HG3 0.02 0.04 -0.05 -0.04 1.67 1.64 2rl0B1 ARG 191 HD2 0.02 0.01 -0.14 -0.04 3.22 3.06 2rl0B1 ARG 191 HD3 0.01 -0.06 -0.22 -0.04 3.22 2.91 2rl0B1 ILE 192 H 0.06 0.24 0.26 -0.55 8.25 8.26 2rl0B1 ILE 192 HA 0.05 0.20 1.24 -0.75 4.18 4.92 2rl0B1 ILE 192 HB 0.08 0.05 -0.12 -0.04 1.89 1.86 2rl0B1 ILE 192 HG12 0.02 -0.03 -0.14 -0.04 1.49 1.30 2rl0B1 ILE 192 HG13 -0.13 -0.01 -0.59 -0.04 1.21 0.44 2rl0B1 ILE 192 HG23 0.28 0.01 -0.10 -0.04 0.93 1.07 2rl0B1 ILE 192 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 2rl0B1 THR 193 H -0.09 0.57 0.32 -0.55 8.28 8.54 2rl0B1 THR 193 HA -0.07 0.19 1.00 -0.75 4.39 4.75 2rl0B1 THR 193 HB -0.04 0.00 -0.09 -0.04 4.32 4.15 2rl0B1 THR 193 HG23 -0.07 0.02 0.03 -0.04 1.22 1.15 2rl0B1 CYS 194 H -0.13 0.23 0.20 -0.55 8.50 8.26 2rl0B1 CYS 194 HA -0.24 0.40 1.10 -0.75 4.58 5.09 2rl0B1 CYS 194 HB2 -0.19 -0.01 -0.07 -0.04 2.97 2.67 2rl0B1 CYS 194 HB3 -0.24 -0.03 -0.17 -0.04 2.97 2.48 2rl0B1 THR 195 H -0.18 0.54 0.32 -0.55 8.28 8.41 2rl0B1 THR 195 HA -0.15 0.15 0.69 -0.75 4.39 4.33 2rl0B1 THR 195 HB -0.09 0.16 -0.07 -0.04 4.32 4.28 2rl0B1 THR 195 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.07 2rl0B1 SER 196 H -0.10 0.25 0.13 -0.55 8.46 8.19 2rl0B1 SER 196 HA -0.07 0.15 0.91 -0.75 4.49 4.73 2rl0B1 SER 196 HB2 -0.02 0.02 0.19 -0.04 3.95 4.10 2rl0B1 SER 196 HB3 -0.11 0.09 0.10 -0.04 3.93 3.97 2rl0B1 ARG 197 H -0.05 0.10 -0.29 -0.55 8.46 7.68 2rl0B1 ARG 197 HA 0.02 0.08 0.15 -0.75 4.34 3.84 2rl0B1 ARG 197 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.88 2rl0B1 ARG 197 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 2rl0B1 ARG 197 HG2 0.01 -0.24 -0.53 -0.04 1.67 0.87 2rl0B1 ARG 197 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.68 2rl0B1 ARG 197 HD2 -0.01 0.07 0.02 -0.04 3.22 3.26 2rl0B1 ARG 197 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2rl0B1 ASN 198 H -0.01 0.10 -0.38 -0.55 8.53 7.69 2rl0B1 ASN 198 HA 0.04 0.06 0.53 -0.75 4.76 4.62 2rl0B1 ASN 198 HB2 -0.01 -0.02 -0.00 -0.04 2.88 2.81 2rl0B1 ASN 198 HB3 -0.01 0.04 -0.06 -0.04 2.79 2.72 2rl0B1 ASN 198 HD21 0.01 0.02 0.02 -0.04 7.03 7.05 2rl0B1 ASN 198 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2rl0B1 ARG 199 H 0.05 0.53 -0.32 -0.55 8.46 8.16 2rl0B1 ARG 199 HA 0.07 0.17 0.92 -0.75 4.34 4.74 2rl0B1 ARG 199 HB2 0.01 0.02 -0.00 -0.04 1.90 1.88 2rl0B1 ARG 199 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 2rl0B1 ARG 199 HG2 -0.00 0.07 -0.12 -0.04 1.67 1.58 2rl0B1 ARG 199 HG3 -0.01 -0.16 -0.44 -0.04 1.67 1.02 2rl0B1 ARG 199 HD2 -0.05 0.08 -0.26 -0.04 3.22 2.94 2rl0B1 ARG 199 HD3 -0.04 -0.00 -0.18 -0.04 3.22 2.96 2rl0B1 CYS 200 H 0.05 0.68 0.12 -0.55 8.50 8.80 2rl0B1 CYS 200 HA 0.33 0.24 0.78 -0.75 4.58 5.17 2rl0B1 CYS 200 HB2 0.01 -0.04 0.01 -0.04 2.97 2.90 2rl0B1 CYS 200 HB3 -0.26 -0.00 -0.14 -0.04 2.97 2.53 2rl0B1 ASN 201 H 0.22 0.29 0.05 -0.55 8.53 8.54 2rl0B1 ASN 201 HA 0.10 0.18 0.86 -0.75 4.76 5.16 2rl0B1 ASN 201 HB2 0.11 0.02 0.19 -0.04 2.88 3.16 2rl0B1 ASN 201 HB3 0.01 0.02 0.02 -0.04 2.79 2.79 2rl0B1 ASN 201 HD21 -0.07 0.46 0.12 -0.04 7.03 7.50 2rl0B1 ASN 201 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.68 2rl0B1 ASP 202 H -0.18 0.55 0.16 -0.55 8.40 8.39 2rl0B1 ASP 202 HA 0.12 0.13 0.63 -0.75 4.63 4.75 2rl0B1 ASP 202 HB2 -0.94 0.06 -0.08 -0.04 2.71 1.70 2rl0B1 ASP 202 HB3 -0.30 0.04 0.12 -0.04 2.70 2.51 2rl0B1 GLN 203 H 0.39 0.25 0.21 -0.55 8.47 8.78 2rl0B1 GLN 203 HA 0.22 0.09 0.27 -0.75 4.36 4.18 2rl0B1 GLN 203 HB2 0.27 -0.01 0.11 -0.04 2.15 2.48 2rl0B1 GLN 203 HB3 0.22 0.05 0.03 -0.04 2.02 2.28 2rl0B1 GLN 203 HG2 0.57 0.02 0.02 -0.04 2.40 2.96 2rl0B1 GLN 203 HG3 0.51 0.05 0.02 -0.04 2.39 2.93 2rl0B1 GLN 203 HE21 0.14 0.00 0.01 -0.04 6.97 7.09 2rl0B1 GLN 203 HE22 0.18 -0.00 0.00 -0.04 7.69 7.83 2rl0B1 ASP 204 H 0.15 0.02 -0.28 -0.55 8.40 7.74 2rl0B1 ASP 204 HA 0.03 0.14 0.39 -0.75 4.63 4.44 2rl0B1 ASP 204 HB2 0.16 -0.02 0.05 -0.04 2.71 2.85 2rl0B1 ASP 204 HB3 0.15 -0.03 -0.04 -0.04 2.70 2.74 2rl0B1 THR 205 H -0.14 0.13 -0.25 -0.55 8.28 7.46 2rl0B1 THR 205 HA -0.14 0.22 0.79 -0.75 4.39 4.50 2rl0B1 THR 205 HB -0.14 0.03 0.06 -0.04 4.32 4.23 2rl0B1 THR 205 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 2rl0B1 ARG 206 H -0.63 0.13 -0.23 -0.55 8.46 7.17 2rl0B1 ARG 206 HA -3.01 -0.02 0.20 -0.75 4.34 0.75 2rl0B1 ARG 206 HB2 -0.68 0.14 -0.03 -0.04 1.90 1.28 2rl0B1 ARG 206 HB3 -1.58 -0.06 0.17 -0.04 1.80 0.28 2rl0B1 ARG 206 HG2 -0.86 -0.05 0.02 -0.04 1.67 0.74 2rl0B1 ARG 206 HG3 -0.52 0.14 -0.15 -0.04 1.67 1.10 2rl0B1 ARG 206 HD2 -0.27 -0.04 -0.01 -0.04 3.22 2.86 2rl0B1 ARG 206 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.00 2rl0B1 THR 207 H -0.67 0.21 -0.11 -0.55 8.28 7.16 2rl0B1 THR 207 HA -0.31 0.20 0.80 -0.75 4.39 4.32 2rl0B1 THR 207 HB -0.82 -0.12 -0.08 -0.04 4.32 3.26 2rl0B1 THR 207 HG23 -0.79 0.01 -0.11 -0.04 1.22 0.29 2rl0B1 SER 208 H -0.23 0.25 0.13 -0.55 8.46 8.06 2rl0B1 SER 208 HA -0.18 0.10 0.94 -0.75 4.49 4.60 2rl0B1 SER 208 HB2 0.02 0.10 0.11 -0.04 3.95 4.14 2rl0B1 SER 208 HB3 -0.10 0.02 0.13 -0.04 3.93 3.94 2rl0B1 TYR 209 H -0.24 0.78 0.32 -0.55 8.29 8.60 2rl0B1 TYR 209 HA -0.19 0.20 0.96 -0.75 4.56 4.78 2rl0B1 TYR 209 HB2 -0.52 -0.05 0.03 -0.04 3.06 2.47 2rl0B1 TYR 209 HB3 -0.20 0.02 0.06 -0.04 2.98 2.81 2rl0B1 TYR 209 HD2 -0.84 0.06 -0.05 -0.04 7.15 6.29 2rl0B1 TYR 209 HE2 -0.89 -0.03 -0.07 -0.04 6.85 5.82 2rl0B1 ARG 210 H 0.11 0.15 0.18 -0.55 8.46 8.35 2rl0B1 ARG 210 HA 0.06 0.18 0.89 -0.75 4.34 4.72 2rl0B1 ARG 210 HB2 0.06 -0.01 0.07 -0.04 1.90 1.98 2rl0B1 ARG 210 HB3 0.05 0.07 0.10 -0.04 1.80 1.98 2rl0B1 ARG 210 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 2rl0B1 ARG 210 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 2rl0B1 ARG 210 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 2rl0B1 ARG 210 HD3 -0.00 -0.00 -0.10 -0.04 3.22 3.07 2rl0B1 ILE 211 H 0.08 0.23 0.15 -0.55 8.25 8.15 2rl0B1 ILE 211 HA 0.13 0.03 0.34 -0.75 4.18 3.92 2rl0B1 ILE 211 HB 0.06 -0.02 0.11 -0.04 1.89 2.00 2rl0B1 ILE 211 HG12 0.10 -0.08 -0.46 -0.04 1.49 1.01 2rl0B1 ILE 211 HG13 0.09 0.07 -0.06 -0.04 1.21 1.27 2rl0B1 ILE 211 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 2rl0B1 ILE 211 HD13 0.05 -0.02 0.02 -0.04 0.88 0.89 2rl0B1 GLY 212 H 0.11 0.87 0.39 -0.55 8.43 9.25 2rl0B1 GLY 212 HA2 0.06 -0.02 0.41 -0.51 4.01 3.95 2rl0B1 GLY 212 HA3 0.06 0.09 0.71 -0.51 4.01 4.36 2rl0B1 ASP 213 H 0.14 0.41 -0.33 -0.55 8.40 8.07 2rl0B1 ASP 213 HA 0.12 0.06 0.58 -0.75 4.63 4.64 2rl0B1 ASP 213 HB2 0.25 0.02 0.14 -0.04 2.71 3.07 2rl0B1 ASP 213 HB3 0.27 0.07 0.03 -0.04 2.70 3.02 2rl0B1 THR 214 H 0.15 0.17 0.28 -0.55 8.28 8.33 2rl0B1 THR 214 HA -0.03 0.33 1.14 -0.75 4.39 5.07 2rl0B1 THR 214 HB -0.07 0.03 0.15 -0.04 4.32 4.40 2rl0B1 THR 214 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.12 2rl0B1 TRP 215 H -0.34 0.60 0.43 -0.55 7.97 8.12 2rl0B1 TRP 215 HA -0.09 0.09 0.59 -0.75 4.62 4.45 2rl0B1 TRP 215 HB2 -0.11 0.03 0.14 -0.04 3.23 3.24 2rl0B1 TRP 215 HB3 -0.35 0.11 -0.15 -0.04 3.23 2.80 2rl0B1 TRP 215 HD1 -0.15 0.14 -0.24 -0.04 7.22 6.93 2rl0B1 TRP 215 HE1 -0.31 -0.06 -0.19 -0.04 10.20 9.60 2rl0B1 TRP 215 HE3 -0.70 -0.03 -0.60 -0.04 7.59 6.23 2rl0B1 TRP 215 HZ2 -2.00 -0.03 -0.21 -0.04 7.44 5.17 2rl0B1 TRP 215 HZ3 -0.33 0.02 -0.20 -0.04 7.13 6.57 2rl0B1 TRP 215 HH2 -0.53 -0.04 -0.26 -0.04 7.19 6.32 2rl0B1 SER 216 H 0.14 0.21 0.23 -0.55 8.46 8.49 2rl0B1 SER 216 HA -0.16 0.25 1.10 -0.75 4.49 4.93 2rl0B1 SER 216 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 2rl0B1 SER 216 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 2rl0B1 LYS 217 H -0.03 0.56 0.32 -0.55 8.42 8.73 2rl0B1 LYS 217 HA 0.06 0.07 0.44 -0.75 4.32 4.14 2rl0B1 LYS 217 HB2 0.10 0.02 0.11 -0.04 1.87 2.05 2rl0B1 LYS 217 HB3 0.18 0.13 -0.13 -0.04 1.79 1.93 2rl0B1 LYS 217 HG2 0.03 -0.09 -0.26 -0.04 1.46 1.10 2rl0B1 LYS 217 HG3 0.08 0.15 -0.32 -0.04 1.46 1.33 2rl0B1 LYS 217 HD2 0.19 0.03 -0.11 -0.04 1.69 1.75 2rl0B1 LYS 217 HD3 0.34 -0.03 -0.20 -0.04 1.68 1.76 2rl0B1 LYS 217 HE2 0.26 -0.03 -0.19 -0.04 2.99 2.99 2rl0B1 LYS 217 HE3 0.18 0.04 -0.15 -0.04 2.99 3.02 2rl0B1 LYS 218 H 0.04 0.14 0.14 -0.55 8.42 8.19 2rl0B1 LYS 218 HA 0.01 0.18 0.70 -0.75 4.32 4.45 2rl0B1 LYS 218 HB2 0.02 0.01 0.12 -0.04 1.87 1.99 2rl0B1 LYS 218 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2rl0B1 LYS 218 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 2rl0B1 LYS 218 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 2rl0B1 LYS 218 HD2 0.01 -0.08 -0.28 -0.04 1.69 1.30 2rl0B1 LYS 218 HD3 0.01 0.03 -0.64 -0.04 1.68 1.04 2rl0B1 LYS 218 HE2 0.00 0.05 -0.16 -0.04 2.99 2.85 2rl0B1 LYS 218 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.79 2rl0B1 ASP 219 H 0.01 0.52 0.24 -0.55 8.40 8.63 2rl0B1 ASP 219 HA 0.03 0.22 0.75 -0.75 4.63 4.88 2rl0B1 ASP 219 HB2 0.01 -0.04 0.19 -0.04 2.71 2.84 2rl0B1 ASP 219 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 2rl0B1 ASN 220 H 0.01 0.16 0.11 -0.55 8.53 8.27 2rl0B1 ASN 220 HA 0.02 0.26 0.77 -0.75 4.76 5.06 2rl0B1 ASN 220 HB2 0.02 -0.00 0.03 -0.04 2.88 2.89 2rl0B1 ASN 220 HB3 0.01 0.02 0.10 -0.04 2.79 2.87 2rl0B1 ASN 220 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2rl0B1 ASN 220 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2rl0B1 ARG 221 H 0.01 -0.07 -0.22 -0.55 8.46 7.63 2rl0B1 ARG 221 HA 0.01 0.29 0.82 -0.75 4.34 4.71 2rl0B1 ARG 221 HB2 0.00 -0.07 0.02 -0.04 1.90 1.81 2rl0B1 ARG 221 HB3 0.00 0.06 0.17 -0.04 1.80 1.99 2rl0B1 ARG 221 HG2 0.01 0.24 -0.14 -0.04 1.67 1.74 2rl0B1 ARG 221 HG3 0.01 -0.14 -0.34 -0.04 1.67 1.16 2rl0B1 ARG 221 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 2rl0B1 ARG 221 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2rl0B1 GLY 222 H 0.01 0.17 -0.14 -0.55 8.43 7.92 2rl0B1 GLY 222 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 2rl0B1 GLY 222 HA3 0.00 0.20 0.43 -0.51 4.01 4.14 2rl0B1 ASN 223 H 0.00 -0.13 -0.21 -0.55 8.53 7.65 2rl0B1 ASN 223 HA -0.00 0.25 0.86 -0.75 4.76 5.12 2rl0B1 ASN 223 HB2 -0.00 -0.14 0.01 -0.04 2.88 2.70 2rl0B1 ASN 223 HB3 -0.01 0.10 -0.11 -0.04 2.79 2.73 2rl0B1 ASN 223 HD21 -0.00 0.10 -0.08 -0.04 7.03 7.01 2rl0B1 ASN 223 HD22 -0.00 -0.14 -0.08 -0.04 7.74 7.48 2rl0B1 LEU 224 H -0.01 0.19 0.16 -0.55 8.37 8.16 2rl0B1 LEU 224 HA -0.00 0.07 0.46 -0.75 4.35 4.12 2rl0B1 LEU 224 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.63 2rl0B1 LEU 224 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2rl0B1 LEU 224 HG -0.02 0.19 -0.15 -0.04 1.64 1.62 2rl0B1 LEU 224 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 2rl0B1 LEU 224 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2rl0B1 LEU 225 H -0.02 0.92 0.44 -0.55 8.37 9.16 2rl0B1 LEU 225 HA -0.05 0.21 0.78 -0.75 4.35 4.54 2rl0B1 LEU 225 HB2 -0.05 -0.01 -0.06 -0.04 1.64 1.47 2rl0B1 LEU 225 HB3 -0.06 -0.05 -0.12 -0.04 1.64 1.37 2rl0B1 LEU 225 HG -0.01 0.05 -0.13 -0.04 1.64 1.51 2rl0B1 LEU 225 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 2rl0B1 LEU 225 HD23 -0.02 -0.02 -0.34 -0.04 0.89 0.47 2rl0B1 GLN 226 H -0.10 0.67 0.39 -0.55 8.47 8.89 2rl0B1 GLN 226 HA -0.18 0.18 1.09 -0.75 4.36 4.70 2rl0B1 GLN 226 HB2 -0.10 0.01 0.18 -0.04 2.15 2.19 2rl0B1 GLN 226 HB3 -0.12 0.02 0.07 -0.04 2.02 1.94 2rl0B1 GLN 226 HG2 -0.06 0.02 -0.10 -0.04 2.40 2.22 2rl0B1 GLN 226 HG3 -0.05 -0.01 -0.01 -0.04 2.39 2.28 2rl0B1 GLN 226 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.79 2rl0B1 GLN 226 HE22 -0.03 0.00 -0.14 -0.04 7.69 7.48 2rl0B1 CYS 227 H -0.54 0.91 0.47 -0.55 8.50 8.80 2rl0B1 CYS 227 HA -0.41 0.35 1.23 -0.75 4.58 5.00 2rl0B1 CYS 227 HB2 -2.63 -0.03 -0.05 -0.04 2.97 0.23 2rl0B1 CYS 227 HB3 -1.39 -0.03 -0.13 -0.04 2.97 1.37 2rl0B1 ILE 228 H -0.31 0.59 0.38 -0.55 8.25 8.36 2rl0B1 ILE 228 HA -0.22 0.35 0.93 -0.75 4.18 4.49 2rl0B1 ILE 228 HB -0.10 0.04 -0.08 -0.04 1.89 1.71 2rl0B1 ILE 228 HG12 0.03 -0.09 -0.31 -0.04 1.49 1.08 2rl0B1 ILE 228 HG13 0.04 0.14 -0.06 -0.04 1.21 1.29 2rl0B1 ILE 228 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.81 2rl0B1 ILE 228 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2rl0B1 CYS 229 H 0.24 0.65 0.18 -0.55 8.50 9.01 2rl0B1 CYS 229 HA 0.40 0.05 0.81 -0.75 4.58 5.08 2rl0B1 CYS 229 HB2 0.52 -0.00 -0.06 -0.04 2.97 3.38 2rl0B1 CYS 229 HB3 0.27 0.15 0.13 -0.04 2.97 3.48 2rl0B1 THR 230 H 0.22 0.35 0.35 -0.55 8.28 8.65 2rl0B1 THR 230 HA 0.09 0.18 0.90 -0.75 4.39 4.80 2rl0B1 THR 230 HB 0.06 -0.02 0.05 -0.04 4.32 4.36 2rl0B1 THR 230 HG23 0.05 0.03 -0.13 -0.04 1.22 1.13 2rl0B1 GLY 231 H 0.20 0.52 0.16 -0.55 8.43 8.76 2rl0B1 GLY 231 HA2 0.14 0.03 0.41 -0.51 4.01 4.09 2rl0B1 GLY 231 HA3 0.09 0.13 0.47 -0.51 4.01 4.19 2rl0B1 ASN 232 H 0.05 0.63 0.09 -0.55 8.53 8.75 2rl0B1 ASN 232 HA 0.02 0.08 0.31 -0.75 4.76 4.41 2rl0B1 ASN 232 HB2 0.03 -0.06 -0.31 -0.04 2.88 2.50 2rl0B1 ASN 232 HB3 0.02 0.07 -0.06 -0.04 2.79 2.78 2rl0B1 ASN 232 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 2rl0B1 ASN 232 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 2rl0B1 GLY 233 H 0.03 0.03 -0.58 -0.55 8.43 7.37 2rl0B1 GLY 233 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 2rl0B1 GLY 233 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 2rl0B1 ARG 234 H 0.03 0.48 -0.20 -0.55 8.46 8.22 2rl0B1 ARG 234 HA 0.01 0.06 0.70 -0.75 4.34 4.35 2rl0B1 ARG 234 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 2rl0B1 ARG 234 HB3 -0.00 0.08 -0.20 -0.04 1.80 1.64 2rl0B1 ARG 234 HG2 0.01 0.06 -0.17 -0.04 1.67 1.53 2rl0B1 ARG 234 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.46 2rl0B1 ARG 234 HD2 -0.00 0.24 -0.05 -0.04 3.22 3.37 2rl0B1 ARG 234 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.05 2rl0B1 GLY 235 H 0.07 0.46 0.31 -0.55 8.43 8.73 2rl0B1 GLY 235 HA2 0.17 0.27 0.42 -0.51 4.01 4.36 2rl0B1 GLY 235 HA3 0.14 -0.02 0.51 -0.51 4.01 4.13 2rl0B1 GLU 236 H 0.14 0.23 0.10 -0.55 8.60 8.52 2rl0B1 GLU 236 HA -0.03 0.22 0.73 -0.75 4.29 4.45 2rl0B1 GLU 236 HB2 -0.01 0.09 -0.18 -0.04 2.09 1.96 2rl0B1 GLU 236 HB3 0.06 -0.12 -0.29 -0.04 1.99 1.60 2rl0B1 GLU 236 HG2 -0.01 -0.05 -0.33 -0.04 2.34 1.90 2rl0B1 GLU 236 HG3 -0.14 0.05 -0.01 -0.04 2.34 2.20 2rl0B1 TRP 237 H -0.29 0.31 0.21 -0.55 7.97 7.65 2rl0B1 TRP 237 HA 0.06 0.01 0.82 -0.75 4.62 4.75 2rl0B1 TRP 237 HB2 -0.01 0.11 -0.08 -0.04 3.23 3.21 2rl0B1 TRP 237 HB3 0.36 -0.05 -0.15 -0.04 3.23 3.34 2rl0B1 TRP 237 HD1 -0.09 0.01 -0.39 -0.04 7.22 6.70 2rl0B1 TRP 237 HE1 0.23 -0.01 -0.14 -0.04 10.20 10.23 2rl0B1 TRP 237 HE3 0.22 -0.04 -0.34 -0.04 7.59 7.39 2rl0B1 TRP 237 HZ2 0.21 -0.08 -0.02 -0.04 7.44 7.51 2rl0B1 TRP 237 HZ3 0.15 0.08 0.00 -0.04 7.13 7.32 2rl0B1 TRP 237 HH2 0.18 0.08 -0.01 -0.04 7.19 7.39 2rl0B1 LYS 238 H 0.15 0.58 0.32 -0.55 8.42 8.92 2rl0B1 LYS 238 HA -0.04 0.17 0.95 -0.75 4.32 4.65 2rl0B1 LYS 238 HB2 -0.01 0.00 0.07 -0.04 1.87 1.88 2rl0B1 LYS 238 HB3 -0.03 0.05 -0.05 -0.04 1.79 1.72 2rl0B1 LYS 238 HG2 -0.04 0.11 -0.14 -0.04 1.46 1.34 2rl0B1 LYS 238 HG3 0.00 -0.07 -0.24 -0.04 1.46 1.12 2rl0B1 LYS 238 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 2rl0B1 LYS 238 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2rl0B1 LYS 238 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2rl0B1 LYS 238 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2rl0B1 CYS 239 H -0.03 0.28 0.21 -0.55 8.50 8.40 2rl0B1 CYS 239 HA -0.14 0.40 1.11 -0.75 4.58 5.19 2rl0B1 CYS 239 HB2 -0.00 -0.03 0.00 -0.04 2.97 2.90 2rl0B1 CYS 239 HB3 -0.08 0.01 -0.14 -0.04 2.97 2.72 2rl0B1 GLU 240 H -0.09 0.65 0.39 -0.55 8.60 8.99 2rl0B1 GLU 240 HA -0.04 0.10 0.81 -0.75 4.29 4.41 2rl0B1 GLU 240 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.07 2rl0B1 GLU 240 HB3 -0.05 -0.01 -0.16 -0.04 1.99 1.74 2rl0B1 GLU 240 HG2 -0.07 0.03 0.04 -0.04 2.34 2.31 2rl0B1 GLU 240 HG3 -0.05 0.22 -0.25 -0.04 2.34 2.22 2rl0B1 ARG 241 H -0.03 0.09 0.07 -0.55 8.46 8.04 2rl0B1 ARG 241 HA -0.03 0.24 0.37 -0.75 4.34 4.16 2rl0B1 ARG 241 HB2 -0.02 0.01 0.11 -0.04 1.90 1.95 2rl0B1 ARG 241 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 2rl0B1 ARG 241 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 2rl0B1 ARG 241 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2rl0B1 ARG 241 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 2rl0B1 ARG 241 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15