============================================================================= 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 1.000 216.711 37.527 211.071 -99.200 -91.000 TYR 9 0.840 211.524 37.055 207.039 -99.200 -91.000 HIS 10 0.900 205.349 41.522 211.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvwP1 ARG 143 HA 0.01 -0.09 0.21 -0.75 4.34 3.72 2zvwP1 GLN 144 H 0.01 0.07 0.08 -0.55 8.47 8.09 2zvwP1 GLN 144 HA 0.03 0.04 0.55 -0.75 4.36 4.23 2zvwP1 GLN 144 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2zvwP1 GLN 144 HB3 0.02 -0.04 0.19 -0.04 2.02 2.14 2zvwP1 GLN 144 HG2 0.02 -0.08 0.02 -0.04 2.40 2.32 2zvwP1 GLN 144 HG3 0.03 0.30 -0.16 -0.04 2.39 2.52 2zvwP1 GLN 144 HE21 0.04 -0.08 -0.03 -0.04 6.97 6.85 2zvwP1 GLN 144 HE22 0.06 0.44 -0.05 -0.04 7.69 8.09 2zvwP1 THR 145 H 0.07 0.10 0.18 -0.55 8.28 8.08 2zvwP1 THR 145 HA 0.02 0.13 0.55 -0.75 4.39 4.34 2zvwP1 THR 145 HB 0.03 -0.08 0.18 -0.04 4.32 4.40 2zvwP1 THR 145 HG23 0.07 0.04 0.03 -0.04 1.22 1.31 2zvwP1 SER 146 H 0.07 0.22 0.17 -0.55 8.46 8.38 2zvwP1 SER 146 HA 0.11 0.21 0.76 -0.75 4.49 4.81 2zvwP1 SER 146 HB2 0.06 -0.08 0.11 -0.04 3.95 3.99 2zvwP1 SER 146 HB3 0.04 0.19 -0.15 -0.04 3.93 3.97 2zvwP1 MET 147 H 0.11 0.22 0.15 -0.55 8.47 8.40 2zvwP1 MET 147 HA 0.22 0.10 0.40 -0.75 4.52 4.49 2zvwP1 MET 147 HB2 0.11 -0.02 0.12 -0.04 2.15 2.32 2zvwP1 MET 147 HB3 0.18 0.06 0.04 -0.04 2.03 2.27 2zvwP1 MET 147 HG2 0.08 -0.01 0.11 -0.04 2.63 2.76 2zvwP1 MET 147 HG3 0.08 0.05 0.05 -0.04 2.56 2.69 2zvwP1 MET 147 HE3 0.23 0.00 0.04 -0.04 2.10 2.33 2zvwP1 THR 148 H 0.08 0.05 -0.24 -0.55 8.28 7.63 2zvwP1 THR 148 HA 0.09 0.34 0.49 -0.75 4.39 4.56 2zvwP1 THR 148 HB 0.03 0.04 0.06 -0.04 4.32 4.40 2zvwP1 THR 148 HG23 0.06 -0.00 0.04 -0.04 1.22 1.27 2zvwP1 ASP 149 H -0.04 0.47 -0.38 -0.55 8.40 7.91 2zvwP1 ASP 149 HA -0.20 0.12 0.60 -0.75 4.63 4.40 2zvwP1 ASP 149 HB2 -0.62 0.08 0.12 -0.04 2.71 2.24 2zvwP1 ASP 149 HB3 -0.52 0.01 0.17 -0.04 2.70 2.32 2zvwP1 PHE 150 H -0.02 0.23 -0.30 -0.55 8.34 7.70 2zvwP1 PHE 150 HA -0.19 0.17 0.89 -0.75 4.62 4.74 2zvwP1 PHE 150 HB2 -0.79 0.04 0.09 -0.04 3.15 2.46 2zvwP1 PHE 150 HB3 -0.69 -0.04 0.02 -0.04 3.06 2.32 2zvwP1 PHE 150 HD2 -0.15 0.04 -0.01 -0.04 7.28 7.11 2zvwP1 PHE 150 HE2 -0.06 -0.06 -0.11 -0.04 7.38 7.12 2zvwP1 PHE 150 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.16 2zvwP1 TYR 151 H 0.04 0.45 0.27 -0.55 8.29 8.50 2zvwP1 TYR 151 HA 0.05 0.17 0.98 -0.75 4.56 5.00 2zvwP1 TYR 151 HB2 0.04 -0.03 0.03 -0.04 3.06 3.06 2zvwP1 TYR 151 HB3 -0.04 0.05 0.06 -0.04 2.98 3.01 2zvwP1 TYR 151 HD2 0.03 0.02 -0.00 -0.04 7.15 7.16 2zvwP1 TYR 151 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2zvwP1 HIS 152 H -0.16 0.14 0.14 -0.55 8.41 7.98 2zvwP1 HIS 152 HA 0.07 0.23 0.93 -0.75 4.63 5.10 2zvwP1 HIS 152 HB2 0.03 -0.08 0.09 -0.04 3.26 3.26 2zvwP1 HIS 152 HB3 0.03 0.09 -0.02 -0.04 3.20 3.26 2zvwP1 HIS 152 HD2 0.06 0.07 -0.01 -0.04 6.97 7.05 2zvwP1 HIS 152 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2zvwP1 SER 153 H 0.15 0.14 0.06 -0.55 8.46 8.26 2zvwP1 SER 153 HA 0.04 0.12 0.17 -0.75 4.49 4.07 2zvwP1 SER 153 HB2 0.08 0.01 0.09 -0.04 3.95 4.09 2zvwP1 SER 153 HB3 0.04 0.03 0.07 -0.04 3.93 4.04