============================================================================= 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 9 1.000 34.139 46.867-578.440 -99.200 -91.000 TYR 10 0.840 36.973 51.666-582.528 -99.200 -91.000 HIS 11 0.900 43.416 53.587-577.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvvY1 ARG 142 HA 0.01 -0.09 0.21 -0.75 4.34 3.72 2zvvY1 ARG 143 H 0.01 0.12 0.10 -0.55 8.46 8.14 2zvvY1 ARG 143 HA 0.01 0.18 0.91 -0.75 4.34 4.69 2zvvY1 ARG 143 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 2zvvY1 ARG 143 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 2zvvY1 ARG 143 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.44 2zvvY1 ARG 143 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.57 2zvvY1 ARG 143 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2zvvY1 ARG 143 HD3 0.00 0.13 -0.01 -0.04 3.22 3.30 2zvvY1 GLN 144 H 0.01 0.14 0.12 -0.55 8.47 8.20 2zvvY1 GLN 144 HA 0.03 0.04 0.55 -0.75 4.36 4.22 2zvvY1 GLN 144 HB2 0.02 0.01 0.10 -0.04 2.15 2.23 2zvvY1 GLN 144 HB3 0.02 -0.03 0.18 -0.04 2.02 2.14 2zvvY1 GLN 144 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.31 2zvvY1 GLN 144 HG3 0.03 0.14 -0.26 -0.04 2.39 2.25 2zvvY1 GLN 144 HE21 0.03 -0.09 0.01 -0.04 6.97 6.88 2zvvY1 GLN 144 HE22 0.05 0.58 0.04 -0.04 7.69 8.32 2zvvY1 THR 145 H 0.06 0.12 0.21 -0.55 8.28 8.12 2zvvY1 THR 145 HA 0.03 0.10 0.52 -0.75 4.39 4.28 2zvvY1 THR 145 HB 0.05 -0.03 0.13 -0.04 4.32 4.44 2zvvY1 THR 145 HG23 0.07 0.04 0.03 -0.04 1.22 1.32 2zvvY1 SER 146 H 0.02 0.13 0.17 -0.55 8.46 8.23 2zvvY1 SER 146 HA 0.07 0.28 0.98 -0.75 4.49 5.07 2zvvY1 SER 146 HB2 0.04 -0.04 0.15 -0.04 3.95 4.05 2zvvY1 SER 146 HB3 0.02 0.12 0.01 -0.04 3.93 4.04 2zvvY1 MET 147 H 0.09 0.21 0.16 -0.55 8.47 8.39 2zvvY1 MET 147 HA 0.20 0.12 0.48 -0.75 4.52 4.57 2zvvY1 MET 147 HB2 0.09 -0.02 0.14 -0.04 2.15 2.32 2zvvY1 MET 147 HB3 0.15 0.04 0.03 -0.04 2.03 2.21 2zvvY1 MET 147 HG2 0.07 0.01 0.08 -0.04 2.63 2.75 2zvvY1 MET 147 HG3 0.08 0.04 0.04 -0.04 2.56 2.67 2zvvY1 MET 147 HE3 0.23 -0.00 0.04 -0.04 2.10 2.32 2zvvY1 THR 148 H 0.07 0.05 -0.19 -0.55 8.28 7.66 2zvvY1 THR 148 HA 0.08 0.48 0.61 -0.75 4.39 4.80 2zvvY1 THR 148 HB 0.04 0.04 0.15 -0.04 4.32 4.52 2zvvY1 THR 148 HG23 0.06 -0.00 0.04 -0.04 1.22 1.28 2zvvY1 ASP 149 H -0.03 0.36 -0.62 -0.55 8.40 7.56 2zvvY1 ASP 149 HA -0.19 0.13 0.65 -0.75 4.63 4.47 2zvvY1 ASP 149 HB2 -0.54 0.19 0.11 -0.04 2.71 2.42 2zvvY1 ASP 149 HB3 -0.61 0.01 0.08 -0.04 2.70 2.13 2zvvY1 PHE 150 H -0.03 0.24 -0.13 -0.55 8.34 7.87 2zvvY1 PHE 150 HA -0.20 0.20 0.93 -0.75 4.62 4.80 2zvvY1 PHE 150 HB2 -0.61 0.04 0.14 -0.04 3.15 2.68 2zvvY1 PHE 150 HB3 -0.67 -0.02 0.01 -0.04 3.06 2.34 2zvvY1 PHE 150 HD2 -0.16 0.03 0.03 -0.04 7.28 7.14 2zvvY1 PHE 150 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.17 2zvvY1 PHE 150 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 2zvvY1 TYR 151 H 0.03 0.47 0.29 -0.55 8.29 8.54 2zvvY1 TYR 151 HA -0.15 0.20 0.91 -0.75 4.56 4.77 2zvvY1 TYR 151 HB2 0.02 -0.04 0.01 -0.04 3.06 3.02 2zvvY1 TYR 151 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 2zvvY1 TYR 151 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2zvvY1 TYR 151 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 2zvvY1 HIS 152 H -0.27 0.24 0.12 -0.55 8.41 7.96 2zvvY1 HIS 152 HA 0.07 0.14 0.85 -0.75 4.63 4.94 2zvvY1 HIS 152 HB2 0.03 -0.09 0.10 -0.04 3.26 3.27 2zvvY1 HIS 152 HB3 0.04 0.11 -0.12 -0.04 3.20 3.18 2zvvY1 HIS 152 HD2 0.02 0.04 -0.15 -0.04 6.97 6.83 2zvvY1 HIS 152 HE1 0.04 0.03 -0.08 -0.04 7.75 7.70 2zvvY1 SER 153 H 0.15 0.12 0.13 -0.55 8.46 8.31 2zvvY1 SER 153 HA 0.08 0.05 0.42 -0.75 4.49 4.30 2zvvY1 SER 153 HB2 0.04 -0.04 0.09 -0.04 3.95 4.00 2zvvY1 SER 153 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 2zvvY1 LYS 154 H 0.06 0.13 0.21 -0.55 8.42 8.26 2zvvY1 LYS 154 HA 0.09 0.15 0.44 -0.75 4.32 4.25 2zvvY1 LYS 154 HB2 0.03 -0.02 0.18 -0.04 1.87 2.01 2zvvY1 LYS 154 HB3 0.03 -0.00 0.04 -0.04 1.79 1.81 2zvvY1 LYS 154 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2zvvY1 LYS 154 HG3 0.03 0.05 0.13 -0.04 1.46 1.63 2zvvY1 LYS 154 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2zvvY1 LYS 154 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 2zvvY1 LYS 154 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2zvvY1 LYS 154 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.97 2zvvY1 ARG 155 H 0.04 -0.11 -0.45 -0.55 8.46 7.39 2zvvY1 ARG 155 HA 0.01 0.22 0.61 -0.75 4.34 4.42 2zvvY1 ARG 155 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 2zvvY1 ARG 155 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.73 2zvvY1 ARG 155 HG2 0.00 0.02 -0.25 -0.04 1.67 1.41 2zvvY1 ARG 155 HG3 0.00 0.02 -0.11 -0.04 1.67 1.54 2zvvY1 ARG 155 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2zvvY1 ARG 155 HD3 0.02 -0.12 0.01 -0.04 3.22 3.09 2zvvY1 ARG 156 H 0.01 0.30 -0.34 -0.55 8.46 7.88 2zvvY1 ARG 156 HA -0.07 -0.05 0.30 -0.75 4.34 3.76 2zvvY1 ARG 156 HB2 -0.13 -0.13 0.08 -0.04 1.90 1.68 2zvvY1 ARG 156 HB3 -0.53 0.08 -0.05 -0.04 1.80 1.26 2zvvY1 ARG 156 HG2 -0.47 -0.02 -0.07 -0.04 1.67 1.07 2zvvY1 ARG 156 HG3 -0.29 0.07 -0.21 -0.04 1.67 1.20 2zvvY1 ARG 156 HD2 -0.09 0.04 0.02 -0.04 3.22 3.15 2zvvY1 ARG 156 HD3 -0.09 -0.04 0.10 -0.04 3.22 3.15 2zvvY1 LEU 157 H -0.08 0.16 0.20 -0.55 8.37 8.10 2zvvY1 LEU 157 HA -0.05 0.16 0.76 -0.75 4.35 4.46 2zvvY1 LEU 157 HB2 -0.03 -0.07 0.10 -0.04 1.64 1.60 2zvvY1 LEU 157 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 2zvvY1 LEU 157 HG -0.02 0.21 -0.18 -0.04 1.64 1.61 2zvvY1 LEU 157 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2zvvY1 LEU 157 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 2zvvY1 ILE 158 H -0.04 0.25 0.01 -0.55 8.25 7.92 2zvvY1 ILE 158 HA -0.04 0.24 0.72 -0.75 4.18 4.34 2zvvY1 ILE 158 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2zvvY1 ILE 158 HG12 -0.10 -0.04 -0.33 -0.04 1.49 0.98 2zvvY1 ILE 158 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.08 2zvvY1 ILE 158 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2zvvY1 ILE 158 HD13 -0.09 0.06 -0.13 -0.04 0.88 0.67