============================================================================= 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 1.000 163.159 -3.968 223.221 -99.200 -91.000 TYR 9 0.840 157.613 -3.522 227.071 -99.200 -91.000 HIS 10 0.900 151.868 -7.590 222.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvwN1 ARG 143 HA 0.01 -0.03 0.17 -0.75 4.34 3.74 2zvwN1 GLN 144 H 0.01 0.17 0.07 -0.55 8.47 8.17 2zvwN1 GLN 144 HA 0.03 0.04 0.71 -0.75 4.36 4.38 2zvwN1 GLN 144 HB2 0.01 -0.04 0.09 -0.04 2.15 2.18 2zvwN1 GLN 144 HB3 0.02 -0.02 0.20 -0.04 2.02 2.18 2zvwN1 GLN 144 HG2 0.02 -0.07 0.02 -0.04 2.40 2.32 2zvwN1 GLN 144 HG3 0.03 0.20 -0.14 -0.04 2.39 2.43 2zvwN1 GLN 144 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.81 2zvwN1 GLN 144 HE22 0.04 0.59 -0.09 -0.04 7.69 8.19 2zvwN1 THR 145 H 0.06 0.12 0.16 -0.55 8.28 8.07 2zvwN1 THR 145 HA 0.04 0.11 0.39 -0.75 4.39 4.17 2zvwN1 THR 145 HB 0.13 -0.08 0.16 -0.04 4.32 4.49 2zvwN1 THR 145 HG23 0.09 0.04 0.02 -0.04 1.22 1.33 2zvwN1 SER 146 H 0.09 0.18 0.19 -0.55 8.46 8.37 2zvwN1 SER 146 HA 0.08 0.25 0.85 -0.75 4.49 4.91 2zvwN1 SER 146 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 2zvwN1 SER 146 HB3 0.03 0.17 -0.09 -0.04 3.93 4.01 2zvwN1 MET 147 H 0.08 0.23 0.15 -0.55 8.47 8.39 2zvwN1 MET 147 HA 0.15 0.11 0.42 -0.75 4.52 4.44 2zvwN1 MET 147 HB2 0.09 -0.00 0.10 -0.04 2.15 2.29 2zvwN1 MET 147 HB3 0.14 0.05 0.05 -0.04 2.03 2.23 2zvwN1 MET 147 HG2 0.05 -0.01 0.09 -0.04 2.63 2.71 2zvwN1 MET 147 HG3 0.06 0.04 0.04 -0.04 2.56 2.66 2zvwN1 MET 147 HE3 0.20 0.00 0.03 -0.04 2.10 2.29 2zvwN1 THR 148 H 0.07 0.02 -0.34 -0.55 8.28 7.49 2zvwN1 THR 148 HA 0.08 0.36 0.56 -0.75 4.39 4.64 2zvwN1 THR 148 HB 0.03 0.05 0.08 -0.04 4.32 4.44 2zvwN1 THR 148 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 2zvwN1 ASP 149 H 0.01 0.43 -0.27 -0.55 8.40 8.02 2zvwN1 ASP 149 HA -0.18 0.09 0.49 -0.75 4.63 4.28 2zvwN1 ASP 149 HB2 -0.40 0.12 0.12 -0.04 2.71 2.51 2zvwN1 ASP 149 HB3 -0.54 0.01 0.13 -0.04 2.70 2.27 2zvwN1 PHE 150 H -0.00 0.18 -0.45 -0.55 8.34 7.52 2zvwN1 PHE 150 HA -0.21 0.19 0.96 -0.75 4.62 4.81 2zvwN1 PHE 150 HB2 -0.69 0.05 0.07 -0.04 3.15 2.54 2zvwN1 PHE 150 HB3 -0.75 -0.03 0.01 -0.04 3.06 2.25 2zvwN1 PHE 150 HD2 -0.16 0.04 -0.02 -0.04 7.28 7.09 2zvwN1 PHE 150 HE2 -0.06 -0.04 -0.07 -0.04 7.38 7.16 2zvwN1 PHE 150 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.17 2zvwN1 TYR 151 H -0.00 0.42 0.26 -0.55 8.29 8.41 2zvwN1 TYR 151 HA -0.11 0.16 0.89 -0.75 4.56 4.74 2zvwN1 TYR 151 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 2zvwN1 TYR 151 HB3 -0.07 0.02 0.09 -0.04 2.98 2.97 2zvwN1 TYR 151 HD2 -0.02 0.03 0.02 -0.04 7.15 7.15 2zvwN1 TYR 151 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2zvwN1 HIS 152 H -0.35 0.19 0.17 -0.55 8.41 7.87 2zvwN1 HIS 152 HA 0.07 0.21 0.90 -0.75 4.63 5.05 2zvwN1 HIS 152 HB2 0.03 -0.09 0.08 -0.04 3.26 3.24 2zvwN1 HIS 152 HB3 0.04 0.13 -0.11 -0.04 3.20 3.21 2zvwN1 HIS 152 HD2 0.04 0.07 -0.09 -0.04 6.97 6.94 2zvwN1 HIS 152 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2zvwN1 SER 153 H 0.16 0.15 0.06 -0.55 8.46 8.29 2zvwN1 SER 153 HA 0.08 0.09 0.15 -0.75 4.49 4.06 2zvwN1 SER 153 HB2 0.06 0.01 0.09 -0.04 3.95 4.07 2zvwN1 SER 153 HB3 0.07 0.01 0.08 -0.04 3.93 4.05