============================================================================= 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 3 1.000 -13.761 -11.060 16.734 -99.200 -91.000 TYR 23 0.840 -38.008 -6.197 32.768 -99.200 -91.000 HIS 30 0.900 -45.149 -15.351 33.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4wH1 PRO 134 HA 0.00 0.01 0.20 -0.51 4.44 4.14 3m4wH1 PRO 134 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.15 3m4wH1 PRO 134 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 3m4wH1 PRO 134 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 3m4wH1 PRO 134 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 3m4wH1 PRO 134 HD2 0.04 -0.01 0.07 -0.04 3.68 3.74 3m4wH1 PRO 134 HD3 0.07 0.04 0.04 -0.04 3.65 3.76 3m4wH1 VAL 135 H -0.20 0.11 0.15 -0.55 8.24 7.75 3m4wH1 VAL 135 HA -0.13 0.28 0.90 -0.75 4.13 4.42 3m4wH1 VAL 135 HB -0.22 0.01 -0.01 -0.04 2.12 1.86 3m4wH1 VAL 135 HG13 -0.85 0.00 -0.04 -0.04 0.97 0.04 3m4wH1 VAL 135 HG23 -0.22 0.01 0.04 -0.04 0.95 0.75 3m4wH1 PHE 136 H -0.09 0.04 0.07 -0.55 8.34 7.81 3m4wH1 PHE 136 HA 0.00 0.20 0.58 -0.75 4.62 4.65 3m4wH1 PHE 136 HB2 0.00 0.00 0.03 -0.04 3.15 3.15 3m4wH1 PHE 136 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 3m4wH1 PHE 136 HD2 0.00 0.03 0.01 -0.04 7.28 7.28 3m4wH1 PHE 136 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 3m4wH1 PHE 136 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 3m4wH1 ASN 137 H 0.03 0.07 -0.60 -0.55 8.53 7.48 3m4wH1 ASN 137 HA 0.06 0.04 0.51 -0.75 4.76 4.61 3m4wH1 ASN 137 HB2 0.04 -0.03 -0.05 -0.04 2.88 2.80 3m4wH1 ASN 137 HB3 0.01 0.11 -0.02 -0.04 2.79 2.86 3m4wH1 ASN 137 HD21 0.02 0.09 -0.16 -0.04 7.03 6.94 3m4wH1 ASN 137 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 3m4wH1 THR 138 H 0.05 0.18 0.14 -0.55 8.28 8.09 3m4wH1 THR 138 HA 0.02 0.19 0.54 -0.75 4.39 4.39 3m4wH1 THR 138 HB 0.03 -0.00 0.09 -0.04 4.32 4.39 3m4wH1 THR 138 HG23 0.06 0.06 -0.02 -0.04 1.22 1.27 3m4wH1 LEU 139 H 0.02 0.01 -0.26 -0.55 8.37 7.59 3m4wH1 LEU 139 HA 0.01 0.25 0.89 -0.75 4.35 4.74 3m4wH1 LEU 139 HB2 0.01 -0.06 0.10 -0.04 1.64 1.66 3m4wH1 LEU 139 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 3m4wH1 LEU 139 HG 0.01 -0.08 -0.33 -0.04 1.64 1.20 3m4wH1 LEU 139 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 3m4wH1 LEU 139 HD23 0.01 0.06 0.00 -0.04 0.89 0.91 3m4wH1 PRO 140 HA 0.01 -0.02 0.34 -0.51 4.44 4.26 3m4wH1 PRO 140 HB2 0.00 0.00 -0.17 -0.04 2.28 2.08 3m4wH1 PRO 140 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 3m4wH1 PRO 140 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 3m4wH1 PRO 140 HG3 0.00 0.09 -0.08 -0.04 2.03 2.00 3m4wH1 PRO 140 HD2 0.01 0.07 -0.02 -0.04 3.68 3.70 3m4wH1 PRO 140 HD3 0.01 0.13 -0.74 -0.04 3.65 3.00 3m4wH1 MET 141 H 0.01 0.09 0.13 -0.55 8.47 8.15 3m4wH1 MET 141 HA 0.01 0.04 0.54 -0.75 4.52 4.36 3m4wH1 MET 141 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 3m4wH1 MET 141 HB3 0.01 0.01 0.11 -0.04 2.03 2.12 3m4wH1 MET 141 HG2 0.01 0.02 0.11 -0.04 2.63 2.72 3m4wH1 MET 141 HG3 0.01 0.01 -0.01 -0.04 2.56 2.52 3m4wH1 MET 141 HE3 0.01 0.00 0.10 -0.04 2.10 2.16 3m4wH1 MET 142 H 0.01 0.07 0.15 -0.55 8.47 8.16 3m4wH1 MET 142 HA 0.01 0.00 0.33 -0.75 4.52 4.11 3m4wH1 MET 142 HB2 0.01 0.31 0.09 -0.04 2.15 2.51 3m4wH1 MET 142 HB3 0.01 0.01 0.23 -0.04 2.03 2.24 3m4wH1 MET 142 HG2 0.01 -0.07 -0.14 -0.04 2.63 2.39 3m4wH1 MET 142 HG3 0.02 -0.00 -0.02 -0.04 2.56 2.51 3m4wH1 MET 142 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 3m4wH1 GLY 143 H 0.01 0.00 0.05 -0.55 8.43 7.94 3m4wH1 GLY 143 HA2 0.00 0.15 0.33 -0.51 4.01 3.99 3m4wH1 GLY 143 HA3 0.00 -0.01 0.30 -0.51 4.01 3.80 3m4wH1 LYS 144 H 0.00 0.15 0.14 -0.55 8.42 8.16 3m4wH1 LYS 144 HA -0.00 0.16 0.40 -0.75 4.32 4.12 3m4wH1 LYS 144 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 3m4wH1 LYS 144 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 3m4wH1 LYS 144 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 3m4wH1 LYS 144 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 3m4wH1 LYS 144 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 3m4wH1 LYS 144 HD3 0.00 0.06 -0.01 -0.04 1.68 1.68 3m4wH1 LYS 144 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3m4wH1 LYS 144 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.95 3m4wH1 ALA 145 H 0.00 -0.06 -0.44 -0.55 8.40 7.36 3m4wH1 ALA 145 HA -0.00 0.28 0.87 -0.75 4.34 4.74 3m4wH1 ALA 145 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 3m4wH1 SER 146 H 0.00 0.28 -0.30 -0.55 8.46 7.90 3m4wH1 SER 146 HA 0.00 0.08 0.43 -0.75 4.49 4.25 3m4wH1 SER 146 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 3m4wH1 SER 146 HB3 0.00 -0.18 0.07 -0.04 3.93 3.78 3m4wH1 PRO 147 HA -0.00 0.01 0.42 -0.51 4.44 4.36 3m4wH1 PRO 147 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 3m4wH1 PRO 147 HB3 -0.00 0.01 0.07 -0.04 2.02 2.07 3m4wH1 PRO 147 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 3m4wH1 PRO 147 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3m4wH1 PRO 147 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 3m4wH1 PRO 147 HD3 0.00 0.13 0.24 -0.04 3.65 3.98 3m4wH1 VAL 148 H -0.01 0.14 0.11 -0.55 8.24 7.93 3m4wH1 VAL 148 HA -0.01 0.10 0.12 -0.75 4.13 3.58 3m4wH1 VAL 148 HB -0.01 0.02 -0.17 -0.04 2.12 1.93 3m4wH1 VAL 148 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 3m4wH1 VAL 148 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3m4wH1 ILE 173 HA 0.00 -0.00 0.19 -0.75 4.18 3.62 3m4wH1 ILE 173 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 3m4wH1 ILE 173 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 3m4wH1 ILE 173 HG13 0.00 -0.03 0.07 -0.04 1.21 1.21 3m4wH1 ILE 173 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 3m4wH1 ILE 173 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 3m4wH1 ASN 174 H 0.00 0.16 0.08 -0.55 8.53 8.22 3m4wH1 ASN 174 HA 0.00 -0.01 0.51 -0.75 4.76 4.51 3m4wH1 ASN 174 HB2 0.01 -0.05 0.16 -0.04 2.88 2.95 3m4wH1 ASN 174 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 3m4wH1 ASN 174 HD21 0.01 0.04 0.04 -0.04 7.03 7.07 3m4wH1 ASN 174 HD22 0.01 0.01 0.06 -0.04 7.74 7.77 3m4wH1 ALA 175 H 0.01 0.45 0.40 -0.55 8.40 8.72 3m4wH1 ALA 175 HA 0.02 0.23 0.58 -0.75 4.34 4.40 3m4wH1 ALA 175 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 3m4wH1 MET 176 H 0.02 0.13 0.12 -0.55 8.47 8.19 3m4wH1 MET 176 HA 0.03 0.13 0.57 -0.75 4.52 4.50 3m4wH1 MET 176 HB2 0.01 0.04 0.02 -0.04 2.15 2.17 3m4wH1 MET 176 HB3 0.02 0.06 0.10 -0.04 2.03 2.17 3m4wH1 MET 176 HG2 0.01 0.04 0.04 -0.04 2.63 2.68 3m4wH1 MET 176 HG3 0.01 -0.05 0.15 -0.04 2.56 2.62 3m4wH1 MET 176 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3m4wH1 LEU 177 H 0.03 0.13 -0.36 -0.55 8.37 7.63 3m4wH1 LEU 177 HA 0.09 0.13 0.46 -0.75 4.35 4.28 3m4wH1 LEU 177 HB2 0.03 0.12 -0.02 -0.04 1.64 1.73 3m4wH1 LEU 177 HB3 0.06 0.06 0.11 -0.04 1.64 1.82 3m4wH1 LEU 177 HG -0.01 0.03 -0.00 -0.04 1.64 1.62 3m4wH1 LEU 177 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.83 3m4wH1 LEU 177 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 3m4wH1 GLN 178 H 0.05 0.18 -0.69 -0.55 8.47 7.47 3m4wH1 GLN 178 HA 0.05 0.23 0.94 -0.75 4.36 4.82 3m4wH1 GLN 178 HB2 0.03 0.13 0.06 -0.04 2.15 2.33 3m4wH1 GLN 178 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 3m4wH1 GLN 178 HG2 0.03 0.05 -0.15 -0.04 2.40 2.29 3m4wH1 GLN 178 HG3 0.03 -0.01 0.14 -0.04 2.39 2.51 3m4wH1 GLN 178 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 3m4wH1 GLN 178 HE22 0.02 0.05 -0.11 -0.04 7.69 7.61 3m4wH1 ASP 179 H 0.05 0.25 0.06 -0.55 8.40 8.22 3m4wH1 ASP 179 HA 0.02 0.09 0.48 -0.75 4.63 4.47 3m4wH1 ASP 179 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 3m4wH1 ASP 179 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 3m4wH1 TYR 180 H 0.15 0.19 -0.45 -0.55 8.29 7.63 3m4wH1 TYR 180 HA 0.00 0.08 0.38 -0.75 4.56 4.26 3m4wH1 TYR 180 HB2 0.00 0.07 0.08 -0.04 3.06 3.17 3m4wH1 TYR 180 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 3m4wH1 TYR 180 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 3m4wH1 TYR 180 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 3m4wH1 GLU 181 H 0.01 0.17 -0.40 -0.55 8.60 7.83 3m4wH1 GLU 181 HA -0.35 0.09 0.39 -0.75 4.29 3.67 3m4wH1 GLU 181 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 3m4wH1 GLU 181 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 3m4wH1 GLU 181 HG2 0.08 0.20 0.15 -0.04 2.34 2.73 3m4wH1 GLU 181 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 3m4wH1 LEU 182 H -0.04 0.52 -0.11 -0.55 8.37 8.20 3m4wH1 LEU 182 HA -0.03 0.07 0.50 -0.75 4.35 4.13 3m4wH1 LEU 182 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 3m4wH1 LEU 182 HB3 -0.01 0.00 0.17 -0.04 1.64 1.77 3m4wH1 LEU 182 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 3m4wH1 LEU 182 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 3m4wH1 LEU 182 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 3m4wH1 GLN 183 H -0.03 0.69 -0.15 -0.55 8.47 8.43 3m4wH1 GLN 183 HA 0.00 0.06 0.38 -0.75 4.36 4.05 3m4wH1 GLN 183 HB2 0.01 0.29 0.19 -0.04 2.15 2.60 3m4wH1 GLN 183 HB3 0.01 0.01 -0.04 -0.04 2.02 1.96 3m4wH1 GLN 183 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 3m4wH1 GLN 183 HG3 0.03 0.02 0.06 -0.04 2.39 2.45 3m4wH1 GLN 183 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3m4wH1 GLN 183 HE22 0.02 -0.02 0.03 -0.04 7.69 7.67 3m4wH1 ARG 184 H -0.16 0.22 -0.72 -0.55 8.46 7.25 3m4wH1 ARG 184 HA -0.13 0.04 0.49 -0.75 4.34 3.99 3m4wH1 ARG 184 HB2 -0.59 0.14 0.11 -0.04 1.90 1.52 3m4wH1 ARG 184 HB3 -0.30 0.12 0.11 -0.04 1.80 1.69 3m4wH1 ARG 184 HG2 -0.19 -0.01 -0.05 -0.04 1.67 1.39 3m4wH1 ARG 184 HG3 -0.19 -0.04 0.10 -0.04 1.67 1.50 3m4wH1 ARG 184 HD2 -0.11 -0.05 -0.00 -0.04 3.22 3.02 3m4wH1 ARG 184 HD3 -0.55 -0.01 -0.02 -0.04 3.22 2.59 3m4wH1 ARG 185 H -0.04 0.24 -0.38 -0.55 8.46 7.73 3m4wH1 ARG 185 HA 0.08 0.11 0.76 -0.75 4.34 4.53 3m4wH1 ARG 185 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 3m4wH1 ARG 185 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 3m4wH1 ARG 185 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 3m4wH1 ARG 185 HG3 -0.06 0.07 -0.05 -0.04 1.67 1.59 3m4wH1 ARG 185 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.11 3m4wH1 ARG 185 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 3m4wH1 LEU 186 H 0.03 0.40 -0.04 -0.55 8.37 8.22 3m4wH1 LEU 186 HA -0.01 0.14 0.71 -0.75 4.35 4.43 3m4wH1 LEU 186 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 3m4wH1 LEU 186 HB3 -0.00 -0.08 0.16 -0.04 1.64 1.68 3m4wH1 LEU 186 HG -0.00 0.05 -0.05 -0.04 1.64 1.60 3m4wH1 LEU 186 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 3m4wH1 LEU 186 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3m4wH1 HIS 187 H 0.31 0.25 -0.64 -0.55 8.41 7.79 3m4wH1 HIS 187 HA -0.01 0.05 0.64 -0.75 4.63 4.55 3m4wH1 HIS 187 HB2 -0.01 -0.02 -0.00 -0.04 3.26 3.19 3m4wH1 HIS 187 HB3 -0.02 0.08 0.01 -0.04 3.20 3.22 3m4wH1 HIS 187 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3m4wH1 HIS 187 HE1 -0.02 -0.02 0.08 -0.04 7.75 7.74 3m4wH1 SER 188 H 0.02 0.11 0.08 -0.55 8.46 8.13 3m4wH1 SER 188 HA -0.06 0.08 0.09 -0.75 4.49 3.84 3m4wH1 SER 188 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 3m4wH1 SER 188 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00