============================================================================= 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 8 1.000 49.012 58.250-565.381 -99.200 -91.000 TYR 9 0.840 43.580 58.813-561.480 -99.200 -91.000 HIS 10 0.900 37.718 54.599-566.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvvX1 ARG 143 HA 0.01 -0.10 0.21 -0.75 4.34 3.70 2zvvX1 GLN 144 H 0.01 0.08 0.07 -0.55 8.47 8.08 2zvvX1 GLN 144 HA 0.03 0.05 0.53 -0.75 4.36 4.21 2zvvX1 GLN 144 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2zvvX1 GLN 144 HB3 0.02 -0.04 0.19 -0.04 2.02 2.13 2zvvX1 GLN 144 HG2 0.02 -0.07 0.01 -0.04 2.40 2.32 2zvvX1 GLN 144 HG3 0.03 0.17 -0.16 -0.04 2.39 2.38 2zvvX1 GLN 144 HE21 0.02 -0.09 0.00 -0.04 6.97 6.86 2zvvX1 GLN 144 HE22 0.04 0.53 0.00 -0.04 7.69 8.23 2zvvX1 THR 145 H 0.06 0.12 0.21 -0.55 8.28 8.12 2zvvX1 THR 145 HA 0.04 0.11 0.51 -0.75 4.39 4.29 2zvvX1 THR 145 HB 0.11 -0.06 0.15 -0.04 4.32 4.47 2zvvX1 THR 145 HG23 0.07 0.04 0.03 -0.04 1.22 1.33 2zvvX1 SER 146 H 0.05 0.15 0.16 -0.55 8.46 8.27 2zvvX1 SER 146 HA 0.07 0.26 0.91 -0.75 4.49 4.97 2zvvX1 SER 146 HB2 0.02 -0.00 0.04 -0.04 3.95 3.97 2zvvX1 SER 146 HB3 0.04 -0.12 0.09 -0.04 3.93 3.90 2zvvX1 MET 147 H 0.08 0.22 0.16 -0.55 8.47 8.38 2zvvX1 MET 147 HA 0.15 0.13 0.44 -0.75 4.52 4.48 2zvvX1 MET 147 HB2 0.08 -0.03 0.14 -0.04 2.15 2.31 2zvvX1 MET 147 HB3 0.13 0.05 0.03 -0.04 2.03 2.21 2zvvX1 MET 147 HG2 0.05 -0.00 0.08 -0.04 2.63 2.72 2zvvX1 MET 147 HG3 0.06 0.04 0.04 -0.04 2.56 2.66 2zvvX1 MET 147 HE3 0.19 -0.00 0.03 -0.04 2.10 2.28 2zvvX1 THR 148 H 0.07 0.05 -0.15 -0.55 8.28 7.71 2zvvX1 THR 148 HA 0.08 0.41 0.53 -0.75 4.39 4.66 2zvvX1 THR 148 HB 0.04 0.03 0.09 -0.04 4.32 4.45 2zvvX1 THR 148 HG23 0.06 0.00 0.04 -0.04 1.22 1.28 2zvvX1 ASP 149 H 0.02 0.36 -0.66 -0.55 8.40 7.57 2zvvX1 ASP 149 HA -0.16 0.11 0.60 -0.75 4.63 4.42 2zvvX1 ASP 149 HB2 -0.37 0.19 0.09 -0.04 2.71 2.58 2zvvX1 ASP 149 HB3 -0.50 0.02 0.12 -0.04 2.70 2.30 2zvvX1 PHE 150 H 0.00 0.31 -0.25 -0.55 8.34 7.85 2zvvX1 PHE 150 HA -0.21 0.19 0.96 -0.75 4.62 4.80 2zvvX1 PHE 150 HB2 -0.66 0.06 0.15 -0.04 3.15 2.66 2zvvX1 PHE 150 HB3 -0.80 -0.04 0.02 -0.04 3.06 2.20 2zvvX1 PHE 150 HD2 -0.17 0.05 0.03 -0.04 7.28 7.14 2zvvX1 PHE 150 HE2 -0.07 -0.04 -0.07 -0.04 7.38 7.16 2zvvX1 PHE 150 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 2zvvX1 TYR 151 H 0.01 0.45 0.25 -0.55 8.29 8.45 2zvvX1 TYR 151 HA -0.13 0.15 0.91 -0.75 4.56 4.73 2zvvX1 TYR 151 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 2zvvX1 TYR 151 HB3 -0.07 0.05 0.03 -0.04 2.98 2.96 2zvvX1 TYR 151 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 2zvvX1 TYR 151 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2zvvX1 HIS 152 H -0.54 0.14 0.13 -0.55 8.41 7.60 2zvvX1 HIS 152 HA 0.07 0.23 0.98 -0.75 4.63 5.16 2zvvX1 HIS 152 HB2 0.03 -0.08 0.09 -0.04 3.26 3.26 2zvvX1 HIS 152 HB3 0.03 0.10 -0.01 -0.04 3.20 3.28 2zvvX1 HIS 152 HD2 0.03 0.06 -0.04 -0.04 6.97 6.97 2zvvX1 HIS 152 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2zvvX1 SER 153 H 0.15 0.15 0.07 -0.55 8.46 8.27 2zvvX1 SER 153 HA 0.09 0.14 0.32 -0.75 4.49 4.28 2zvvX1 SER 153 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 2zvvX1 SER 153 HB3 0.06 0.02 0.07 -0.04 3.93 4.04