============================================================================= 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 1.000 204.317 48.236 224.382 -99.200 -91.000 TYR 9 0.840 206.307 43.031 228.054 -99.200 -91.000 HIS 10 0.900 213.446 39.412 223.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvwM1 ARG 143 HA 0.01 -0.09 0.21 -0.75 4.34 3.71 2zvwM1 GLN 144 H 0.01 0.08 0.07 -0.55 8.47 8.09 2zvwM1 GLN 144 HA 0.02 0.07 0.63 -0.75 4.36 4.32 2zvwM1 GLN 144 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2zvwM1 GLN 144 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 2zvwM1 GLN 144 HG2 0.01 -0.08 0.01 -0.04 2.40 2.31 2zvwM1 GLN 144 HG3 0.02 0.28 -0.17 -0.04 2.39 2.48 2zvwM1 GLN 144 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 2zvwM1 GLN 144 HE22 0.03 0.35 -0.04 -0.04 7.69 7.98 2zvwM1 THR 145 H 0.05 0.13 0.19 -0.55 8.28 8.11 2zvwM1 THR 145 HA 0.04 0.09 0.42 -0.75 4.39 4.19 2zvwM1 THR 145 HB 0.16 -0.07 0.16 -0.04 4.32 4.53 2zvwM1 THR 145 HG23 0.09 0.04 0.04 -0.04 1.22 1.35 2zvwM1 SER 146 H 0.07 0.16 0.18 -0.55 8.46 8.33 2zvwM1 SER 146 HA 0.06 0.27 0.92 -0.75 4.49 4.98 2zvwM1 SER 146 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 2zvwM1 SER 146 HB3 0.03 -0.11 0.14 -0.04 3.93 3.95 2zvwM1 MET 147 H 0.06 0.21 0.17 -0.55 8.47 8.36 2zvwM1 MET 147 HA 0.06 0.14 0.51 -0.75 4.52 4.48 2zvwM1 MET 147 HB2 0.05 -0.02 0.15 -0.04 2.15 2.30 2zvwM1 MET 147 HB3 0.08 0.05 0.05 -0.04 2.03 2.16 2zvwM1 MET 147 HG2 0.02 -0.01 0.06 -0.04 2.63 2.67 2zvwM1 MET 147 HG3 0.04 0.04 0.04 -0.04 2.56 2.63 2zvwM1 MET 147 HE3 0.09 -0.00 0.03 -0.04 2.10 2.18 2zvwM1 THR 148 H 0.05 0.04 -0.09 -0.55 8.28 7.74 2zvwM1 THR 148 HA 0.07 0.31 0.42 -0.75 4.39 4.44 2zvwM1 THR 148 HB 0.03 0.06 0.06 -0.04 4.32 4.43 2zvwM1 THR 148 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 2zvwM1 ASP 149 H 0.00 0.16 -0.59 -0.55 8.40 7.42 2zvwM1 ASP 149 HA -0.15 0.10 0.44 -0.75 4.63 4.27 2zvwM1 ASP 149 HB2 -0.41 0.15 0.09 -0.04 2.71 2.50 2zvwM1 ASP 149 HB3 -0.50 0.03 0.09 -0.04 2.70 2.28 2zvwM1 PHE 150 H 0.03 0.29 -0.28 -0.55 8.34 7.82 2zvwM1 PHE 150 HA -0.09 0.18 0.94 -0.75 4.62 4.90 2zvwM1 PHE 150 HB2 -0.79 0.05 0.10 -0.04 3.15 2.47 2zvwM1 PHE 150 HB3 -0.49 -0.04 0.02 -0.04 3.06 2.52 2zvwM1 PHE 150 HD2 -0.15 0.06 0.05 -0.04 7.28 7.20 2zvwM1 PHE 150 HE2 -0.07 -0.03 -0.03 -0.04 7.38 7.21 2zvwM1 PHE 150 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.18 2zvwM1 TYR 151 H 0.05 0.36 0.18 -0.55 8.29 8.32 2zvwM1 TYR 151 HA 0.05 0.14 0.91 -0.75 4.56 4.91 2zvwM1 TYR 151 HB2 0.04 -0.02 0.03 -0.04 3.06 3.06 2zvwM1 TYR 151 HB3 -0.03 0.03 0.04 -0.04 2.98 2.98 2zvwM1 TYR 151 HD2 0.05 0.10 -0.10 -0.04 7.15 7.15 2zvwM1 TYR 151 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2zvwM1 HIS 152 H -0.02 0.12 0.13 -0.55 8.41 8.10 2zvwM1 HIS 152 HA 0.07 0.24 0.86 -0.75 4.63 5.04 2zvwM1 HIS 152 HB2 0.03 -0.04 0.08 -0.04 3.26 3.30 2zvwM1 HIS 152 HB3 0.05 0.07 -0.03 -0.04 3.20 3.24 2zvwM1 HIS 152 HD2 0.06 0.05 0.02 -0.04 6.97 7.05 2zvwM1 HIS 152 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2zvwM1 SER 153 H 0.18 0.16 0.06 -0.55 8.46 8.32 2zvwM1 SER 153 HA 0.04 0.14 0.23 -0.75 4.49 4.15 2zvwM1 SER 153 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 2zvwM1 SER 153 HB3 0.06 0.02 0.06 -0.04 3.93 4.03