============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 -21.606 10.778 16.865 -99.200 -91.000 TYR 26 0.840 3.356 6.012 32.331 -99.200 -91.000 HIS 33 0.900 11.098 11.172 39.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4wG1 VAL 135 HA -0.17 0.03 0.18 -0.75 4.13 3.42 3m4wG1 VAL 135 HB -0.29 -0.00 0.05 -0.04 2.12 1.84 3m4wG1 VAL 135 HG13 -1.27 -0.01 -0.10 -0.04 0.97 -0.44 3m4wG1 VAL 135 HG23 -0.30 0.01 -0.02 -0.04 0.95 0.60 3m4wG1 PHE 136 H -0.12 0.18 0.07 -0.55 8.34 7.93 3m4wG1 PHE 136 HA 0.00 0.19 0.67 -0.75 4.62 4.72 3m4wG1 PHE 136 HB2 0.00 -0.00 0.04 -0.04 3.15 3.14 3m4wG1 PHE 136 HB3 0.00 -0.02 0.14 -0.04 3.06 3.14 3m4wG1 PHE 136 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 3m4wG1 PHE 136 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 3m4wG1 PHE 136 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 3m4wG1 ASN 137 H 0.03 0.20 -0.27 -0.55 8.53 7.94 3m4wG1 ASN 137 HA 0.06 0.02 0.50 -0.75 4.76 4.59 3m4wG1 ASN 137 HB2 0.03 -0.00 0.04 -0.04 2.88 2.91 3m4wG1 ASN 137 HB3 0.01 0.06 0.07 -0.04 2.79 2.89 3m4wG1 ASN 137 HD21 0.01 -0.01 -0.18 -0.04 7.03 6.81 3m4wG1 ASN 137 HD22 0.01 0.04 -0.08 -0.04 7.74 7.66 3m4wG1 THR 138 H 0.05 0.23 0.21 -0.55 8.28 8.21 3m4wG1 THR 138 HA 0.03 0.09 0.28 -0.75 4.39 4.04 3m4wG1 THR 138 HB 0.04 0.05 0.12 -0.04 4.32 4.49 3m4wG1 THR 138 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 3m4wG1 LEU 139 H 0.02 0.03 -0.26 -0.55 8.37 7.60 3m4wG1 LEU 139 HA 0.01 0.27 0.94 -0.75 4.35 4.82 3m4wG1 LEU 139 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 3m4wG1 LEU 139 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 3m4wG1 LEU 139 HG 0.01 -0.05 -0.40 -0.04 1.64 1.16 3m4wG1 LEU 139 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3m4wG1 LEU 139 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3m4wG1 PRO 140 HA 0.01 -0.03 0.38 -0.51 4.44 4.28 3m4wG1 PRO 140 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.14 3m4wG1 PRO 140 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 3m4wG1 PRO 140 HG2 0.00 0.01 0.00 -0.04 2.03 2.01 3m4wG1 PRO 140 HG3 0.00 0.10 -0.04 -0.04 2.03 2.05 3m4wG1 PRO 140 HD2 0.01 0.02 0.11 -0.04 3.68 3.78 3m4wG1 PRO 140 HD3 0.01 0.33 -0.39 -0.04 3.65 3.55 3m4wG1 MET 141 H 0.01 0.07 0.16 -0.55 8.47 8.16 3m4wG1 MET 141 HA 0.01 0.02 0.48 -0.75 4.52 4.27 3m4wG1 MET 141 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 3m4wG1 MET 141 HB3 0.01 0.01 0.12 -0.04 2.03 2.13 3m4wG1 MET 141 HG2 0.01 0.00 0.11 -0.04 2.63 2.71 3m4wG1 MET 141 HG3 0.01 -0.01 0.15 -0.04 2.56 2.66 3m4wG1 MET 141 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 3m4wG1 MET 142 H 0.01 0.06 0.16 -0.55 8.47 8.15 3m4wG1 MET 142 HA 0.01 0.00 0.33 -0.75 4.52 4.10 3m4wG1 MET 142 HB2 0.01 -0.09 -0.09 -0.04 2.15 1.94 3m4wG1 MET 142 HB3 0.01 0.41 0.24 -0.04 2.03 2.65 3m4wG1 MET 142 HG2 0.02 -0.06 0.04 -0.04 2.63 2.59 3m4wG1 MET 142 HG3 0.01 0.03 0.18 -0.04 2.56 2.73 3m4wG1 MET 142 HE3 0.01 0.05 -0.10 -0.04 2.10 2.01 3m4wG1 GLY 143 H 0.00 -0.04 0.03 -0.55 8.43 7.88 3m4wG1 GLY 143 HA2 0.00 0.14 0.28 -0.51 4.01 3.93 3m4wG1 GLY 143 HA3 0.00 -0.03 0.28 -0.51 4.01 3.76 3m4wG1 LYS 144 H 0.00 0.13 0.14 -0.55 8.42 8.14 3m4wG1 LYS 144 HA -0.00 0.18 0.49 -0.75 4.32 4.23 3m4wG1 LYS 144 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 3m4wG1 LYS 144 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 3m4wG1 LYS 144 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 3m4wG1 LYS 144 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 3m4wG1 LYS 144 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 3m4wG1 LYS 144 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 3m4wG1 LYS 144 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3m4wG1 LYS 144 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3m4wG1 ALA 145 H -0.00 0.01 -0.19 -0.55 8.40 7.67 3m4wG1 ALA 145 HA -0.00 0.26 0.77 -0.75 4.34 4.61 3m4wG1 ALA 145 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3m4wG1 SER 146 H -0.00 0.30 -0.61 -0.55 8.46 7.60 3m4wG1 SER 146 HA -0.00 0.10 0.57 -0.75 4.49 4.40 3m4wG1 SER 146 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 3m4wG1 SER 146 HB3 0.00 -0.20 -0.02 -0.04 3.93 3.68 3m4wG1 PRO 147 HA -0.01 0.03 0.40 -0.51 4.44 4.35 3m4wG1 PRO 147 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 3m4wG1 PRO 147 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 3m4wG1 PRO 147 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 3m4wG1 PRO 147 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 3m4wG1 PRO 147 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 3m4wG1 PRO 147 HD3 -0.00 0.15 0.24 -0.04 3.65 3.99 3m4wG1 VAL 148 H -0.02 0.12 0.07 -0.55 8.24 7.86 3m4wG1 VAL 148 HA -0.02 0.14 0.08 -0.75 4.13 3.57 3m4wG1 VAL 148 HB -0.03 0.05 0.07 -0.04 2.12 2.16 3m4wG1 VAL 148 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.89 3m4wG1 VAL 148 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 3m4wG1 GLN 169 HA 0.00 0.00 0.24 -0.75 4.36 3.86 3m4wG1 GLN 169 HB2 0.00 0.00 0.06 -0.04 2.15 2.17 3m4wG1 GLN 169 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.96 3m4wG1 GLN 169 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 3m4wG1 GLN 169 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 3m4wG1 GLN 169 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 3m4wG1 GLN 169 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 3m4wG1 ARG 170 H 0.00 0.29 0.09 -0.55 8.46 8.29 3m4wG1 ARG 170 HA -0.00 0.09 0.69 -0.75 4.34 4.37 3m4wG1 ARG 170 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 3m4wG1 ARG 170 HB3 0.00 -0.01 0.25 -0.04 1.80 2.00 3m4wG1 ARG 170 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.68 3m4wG1 ARG 170 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 3m4wG1 ARG 170 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 3m4wG1 ARG 170 HD3 0.00 0.03 0.04 -0.04 3.22 3.24 3m4wG1 ARG 171 H 0.00 0.21 -0.68 -0.55 8.46 7.44 3m4wG1 ARG 171 HA 0.00 0.18 0.89 -0.75 4.34 4.65 3m4wG1 ARG 171 HB2 0.00 0.03 -0.01 -0.04 1.90 1.89 3m4wG1 ARG 171 HB3 0.00 0.06 0.00 -0.04 1.80 1.82 3m4wG1 ARG 171 HG2 0.00 -0.03 0.25 -0.04 1.67 1.86 3m4wG1 ARG 171 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 3m4wG1 ARG 171 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3m4wG1 ARG 171 HD3 0.00 0.03 -0.03 -0.04 3.22 3.17 3m4wG1 ARG 172 H 0.00 0.23 -0.07 -0.55 8.46 8.07 3m4wG1 ARG 172 HA 0.00 0.18 0.61 -0.75 4.34 4.38 3m4wG1 ARG 172 HB2 0.00 0.05 0.09 -0.04 1.90 1.99 3m4wG1 ARG 172 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 3m4wG1 ARG 172 HG2 0.00 -0.03 -0.16 -0.04 1.67 1.44 3m4wG1 ARG 172 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 3m4wG1 ARG 172 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 3m4wG1 ARG 172 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3m4wG1 ILE 173 H 0.00 0.12 -0.07 -0.55 8.25 7.75 3m4wG1 ILE 173 HA -0.00 0.15 0.50 -0.75 4.18 4.08 3m4wG1 ILE 173 HB -0.01 0.06 -0.01 -0.04 1.89 1.90 3m4wG1 ILE 173 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.49 3m4wG1 ILE 173 HG13 0.00 -0.27 0.08 -0.04 1.21 0.98 3m4wG1 ILE 173 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 3m4wG1 ILE 173 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 3m4wG1 ASN 174 H 0.00 0.24 -0.21 -0.55 8.53 8.02 3m4wG1 ASN 174 HA 0.01 0.07 0.30 -0.75 4.76 4.38 3m4wG1 ASN 174 HB2 0.01 0.08 0.15 -0.04 2.88 3.07 3m4wG1 ASN 174 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 3m4wG1 ASN 174 HD21 0.00 -0.04 0.09 -0.04 7.03 7.04 3m4wG1 ASN 174 HD22 0.00 0.34 0.22 -0.04 7.74 8.26 3m4wG1 ALA 175 H 0.01 0.04 -1.42 -0.55 8.40 6.48 3m4wG1 ALA 175 HA 0.01 0.12 0.61 -0.75 4.34 4.33 3m4wG1 ALA 175 HB3 0.01 0.11 0.07 -0.04 1.41 1.56 3m4wG1 MET 176 H 0.01 0.38 0.02 -0.55 8.47 8.33 3m4wG1 MET 176 HA 0.03 0.04 0.47 -0.75 4.52 4.31 3m4wG1 MET 176 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 3m4wG1 MET 176 HB3 0.01 -0.03 0.11 -0.04 2.03 2.08 3m4wG1 MET 176 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 3m4wG1 MET 176 HG3 0.01 0.32 0.20 -0.04 2.56 3.05 3m4wG1 MET 176 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 3m4wG1 LEU 177 H 0.02 0.38 -0.43 -0.55 8.37 7.80 3m4wG1 LEU 177 HA 0.07 0.08 0.49 -0.75 4.35 4.23 3m4wG1 LEU 177 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 3m4wG1 LEU 177 HB3 0.05 0.02 -0.08 -0.04 1.64 1.59 3m4wG1 LEU 177 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 3m4wG1 LEU 177 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.73 3m4wG1 LEU 177 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 3m4wG1 GLN 178 H 0.03 0.32 -0.25 -0.55 8.47 8.03 3m4wG1 GLN 178 HA 0.03 0.08 0.53 -0.75 4.36 4.25 3m4wG1 GLN 178 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 3m4wG1 GLN 178 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3m4wG1 GLN 178 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 3m4wG1 GLN 178 HG3 0.02 0.50 0.26 -0.04 2.39 3.12 3m4wG1 GLN 178 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 3m4wG1 GLN 178 HE22 0.01 0.02 0.11 -0.04 7.69 7.78 3m4wG1 ASP 179 H 0.04 0.34 -0.28 -0.55 8.40 7.95 3m4wG1 ASP 179 HA -0.00 0.07 0.50 -0.75 4.63 4.45 3m4wG1 ASP 179 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 3m4wG1 ASP 179 HB3 0.04 0.07 0.08 -0.04 2.70 2.86 3m4wG1 TYR 180 H 0.15 0.34 -0.30 -0.55 8.29 7.93 3m4wG1 TYR 180 HA -0.01 0.02 0.42 -0.75 4.56 4.23 3m4wG1 TYR 180 HB2 -0.01 0.02 0.14 -0.04 3.06 3.18 3m4wG1 TYR 180 HB3 -0.01 0.17 0.18 -0.04 2.98 3.29 3m4wG1 TYR 180 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.12 3m4wG1 TYR 180 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 3m4wG1 GLU 181 H 0.02 0.33 -0.29 -0.55 8.60 8.12 3m4wG1 GLU 181 HA -0.33 0.05 0.37 -0.75 4.29 3.62 3m4wG1 GLU 181 HB2 -0.03 0.14 0.14 -0.04 2.09 2.29 3m4wG1 GLU 181 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.87 3m4wG1 GLU 181 HG2 0.11 0.23 0.13 -0.04 2.34 2.76 3m4wG1 GLU 181 HG3 0.03 -0.03 0.02 -0.04 2.34 2.33 3m4wG1 LEU 182 H -0.07 0.40 -0.19 -0.55 8.37 7.97 3m4wG1 LEU 182 HA -0.09 0.05 0.49 -0.75 4.35 4.04 3m4wG1 LEU 182 HB2 -0.05 0.11 0.14 -0.04 1.64 1.80 3m4wG1 LEU 182 HB3 -0.06 0.04 0.21 -0.04 1.64 1.79 3m4wG1 LEU 182 HG -0.12 -0.04 -0.23 -0.04 1.64 1.21 3m4wG1 LEU 182 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 3m4wG1 LEU 182 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.81 3m4wG1 GLN 183 H -0.12 0.73 -0.08 -0.55 8.47 8.46 3m4wG1 GLN 183 HA -0.32 -0.05 0.44 -0.75 4.36 3.68 3m4wG1 GLN 183 HB2 -0.07 0.11 0.15 -0.04 2.15 2.30 3m4wG1 GLN 183 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.92 3m4wG1 GLN 183 HG2 -0.04 0.35 0.12 -0.04 2.40 2.79 3m4wG1 GLN 183 HG3 0.00 -0.07 0.00 -0.04 2.39 2.28 3m4wG1 GLN 183 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 3m4wG1 GLN 183 HE22 -0.05 0.02 0.03 -0.04 7.69 7.65 3m4wG1 ARG 184 H -0.26 0.48 -0.30 -0.55 8.46 7.83 3m4wG1 ARG 184 HA -0.10 0.12 0.48 -0.75 4.34 4.09 3m4wG1 ARG 184 HB2 -0.16 -0.06 0.09 -0.04 1.90 1.73 3m4wG1 ARG 184 HB3 -0.41 0.01 0.06 -0.04 1.80 1.41 3m4wG1 ARG 184 HG2 -0.34 0.20 0.07 -0.04 1.67 1.55 3m4wG1 ARG 184 HG3 -0.19 -0.03 -0.18 -0.04 1.67 1.23 3m4wG1 ARG 184 HD2 -0.25 -0.06 -0.03 -0.04 3.22 2.84 3m4wG1 ARG 184 HD3 -1.20 -0.01 -0.09 -0.04 3.22 1.89 3m4wG1 ARG 185 H -0.15 0.28 -0.51 -0.55 8.46 7.53 3m4wG1 ARG 185 HA -0.06 0.11 0.82 -0.75 4.34 4.46 3m4wG1 ARG 185 HB2 -0.09 0.12 0.23 -0.04 1.90 2.11 3m4wG1 ARG 185 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.65 3m4wG1 ARG 185 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.57 3m4wG1 ARG 185 HG3 -0.09 0.01 -0.11 -0.04 1.67 1.43 3m4wG1 ARG 185 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 3m4wG1 ARG 185 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 3m4wG1 LEU 186 H -0.16 0.67 0.19 -0.55 8.37 8.53 3m4wG1 LEU 186 HA -0.05 0.03 0.49 -0.75 4.35 4.07 3m4wG1 LEU 186 HB2 -0.49 -0.03 0.18 -0.04 1.64 1.27 3m4wG1 LEU 186 HB3 -0.16 -0.03 0.02 -0.04 1.64 1.43 3m4wG1 LEU 186 HG -0.13 0.13 0.05 -0.04 1.64 1.64 3m4wG1 LEU 186 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.70 3m4wG1 LEU 186 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 3m4wG1 HIS 187 H -0.21 0.37 -0.04 -0.55 8.41 7.99 3m4wG1 HIS 187 HA -0.01 0.12 0.64 -0.75 4.63 4.63 3m4wG1 HIS 187 HB2 -0.02 0.14 0.19 -0.04 3.26 3.54 3m4wG1 HIS 187 HB3 -0.01 -0.04 0.20 -0.04 3.20 3.30 3m4wG1 HIS 187 HD2 -0.01 0.08 -0.34 -0.04 6.97 6.66 3m4wG1 HIS 187 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 3m4wG1 SER 188 H 0.02 0.25 -0.89 -0.55 8.46 7.30 3m4wG1 SER 188 HA 0.00 0.09 0.29 -0.75 4.49 4.12 3m4wG1 SER 188 HB2 -0.01 -0.16 0.23 -0.04 3.95 3.96 3m4wG1 SER 188 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 3m4wG1 GLU 189 H 0.00 0.13 0.17 -0.55 8.60 8.36 3m4wG1 GLU 189 HA 0.01 0.28 0.88 -0.75 4.29 4.70 3m4wG1 GLU 189 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 3m4wG1 GLU 189 HB3 0.01 -0.12 0.07 -0.04 1.99 1.90 3m4wG1 GLU 189 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3m4wG1 GLU 189 HG3 0.02 0.10 -0.44 -0.04 2.34 1.98 3m4wG1 GLN 190 H 0.00 0.11 0.06 -0.55 8.47 8.10 3m4wG1 GLN 190 HA 0.00 0.03 0.17 -0.75 4.36 3.81 3m4wG1 GLN 190 HB2 0.00 0.66 0.91 -0.04 2.15 3.68 3m4wG1 GLN 190 HB3 0.00 -0.02 0.14 -0.04 2.02 2.09 3m4wG1 GLN 190 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 3m4wG1 GLN 190 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 3m4wG1 GLN 190 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 3m4wG1 GLN 190 HE22 0.00 0.01 0.02 -0.04 7.69 7.69