============================================================================= 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 1.000 221.568 102.538 278.486 -99.200 -91.000 TYR 9 0.840 215.975 102.132 274.635 -99.200 -91.000 HIS 10 0.900 210.750 106.655 278.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvwJ1 ARG 143 HA 0.01 -0.11 0.22 -0.75 4.34 3.71 2zvwJ1 GLN 144 H 0.01 0.06 0.08 -0.55 8.47 8.08 2zvwJ1 GLN 144 HA 0.03 0.02 0.44 -0.75 4.36 4.09 2zvwJ1 GLN 144 HB2 0.02 -0.02 0.12 -0.04 2.15 2.22 2zvwJ1 GLN 144 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2zvwJ1 GLN 144 HG2 0.02 -0.07 0.00 -0.04 2.40 2.32 2zvwJ1 GLN 144 HG3 0.03 0.25 -0.18 -0.04 2.39 2.45 2zvwJ1 GLN 144 HE21 0.03 -0.07 0.00 -0.04 6.97 6.89 2zvwJ1 GLN 144 HE22 0.05 0.45 0.04 -0.04 7.69 8.18 2zvwJ1 THR 145 H 0.07 0.07 0.18 -0.55 8.28 8.05 2zvwJ1 THR 145 HA 0.03 0.18 0.70 -0.75 4.39 4.55 2zvwJ1 THR 145 HB 0.13 -0.11 0.18 -0.04 4.32 4.48 2zvwJ1 THR 145 HG23 0.06 0.05 0.01 -0.04 1.22 1.29 2zvwJ1 SER 146 H 0.06 0.19 0.17 -0.55 8.46 8.33 2zvwJ1 SER 146 HA 0.08 0.26 0.95 -0.75 4.49 5.02 2zvwJ1 SER 146 HB2 0.01 0.01 0.01 -0.04 3.95 3.95 2zvwJ1 SER 146 HB3 0.04 -0.12 0.09 -0.04 3.93 3.90 2zvwJ1 MET 147 H 0.09 0.22 0.17 -0.55 8.47 8.41 2zvwJ1 MET 147 HA 0.18 0.13 0.50 -0.75 4.52 4.57 2zvwJ1 MET 147 HB2 0.09 -0.01 0.15 -0.04 2.15 2.34 2zvwJ1 MET 147 HB3 0.16 0.05 0.05 -0.04 2.03 2.25 2zvwJ1 MET 147 HG2 0.06 -0.00 0.09 -0.04 2.63 2.74 2zvwJ1 MET 147 HG3 0.07 0.04 0.05 -0.04 2.56 2.68 2zvwJ1 MET 147 HE3 0.23 0.00 0.03 -0.04 2.10 2.33 2zvwJ1 THR 148 H 0.08 0.06 -0.12 -0.55 8.28 7.75 2zvwJ1 THR 148 HA 0.08 0.43 0.50 -0.75 4.39 4.64 2zvwJ1 THR 148 HB 0.04 0.04 0.15 -0.04 4.32 4.51 2zvwJ1 THR 148 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 2zvwJ1 ASP 149 H 0.03 0.32 -0.84 -0.55 8.40 7.36 2zvwJ1 ASP 149 HA -0.18 0.14 0.68 -0.75 4.63 4.52 2zvwJ1 ASP 149 HB2 -0.37 0.22 0.14 -0.04 2.71 2.65 2zvwJ1 ASP 149 HB3 -0.56 0.02 0.12 -0.04 2.70 2.24 2zvwJ1 PHE 150 H 0.03 0.29 -0.07 -0.55 8.34 8.03 2zvwJ1 PHE 150 HA -0.23 0.19 0.94 -0.75 4.62 4.76 2zvwJ1 PHE 150 HB2 -0.74 0.03 0.10 -0.04 3.15 2.50 2zvwJ1 PHE 150 HB3 -0.65 -0.03 0.05 -0.04 3.06 2.39 2zvwJ1 PHE 150 HD2 -0.17 0.05 0.05 -0.04 7.28 7.17 2zvwJ1 PHE 150 HE2 -0.07 -0.04 -0.05 -0.04 7.38 7.18 2zvwJ1 PHE 150 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 2zvwJ1 TYR 151 H 0.01 0.46 0.29 -0.55 8.29 8.50 2zvwJ1 TYR 151 HA -0.22 0.17 0.96 -0.75 4.56 4.71 2zvwJ1 TYR 151 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 2zvwJ1 TYR 151 HB3 -0.05 0.05 0.06 -0.04 2.98 3.00 2zvwJ1 TYR 151 HD2 -0.04 0.02 0.02 -0.04 7.15 7.11 2zvwJ1 TYR 151 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 2zvwJ1 HIS 152 H -0.42 0.18 0.15 -0.55 8.41 7.78 2zvwJ1 HIS 152 HA 0.07 0.19 0.82 -0.75 4.63 4.96 2zvwJ1 HIS 152 HB2 0.04 -0.07 0.04 -0.04 3.26 3.23 2zvwJ1 HIS 152 HB3 0.04 0.10 -0.06 -0.04 3.20 3.24 2zvwJ1 HIS 152 HD2 0.03 0.04 -0.06 -0.04 6.97 6.94 2zvwJ1 HIS 152 HE1 0.05 0.01 -0.00 -0.04 7.75 7.77 2zvwJ1 SER 153 H 0.14 0.14 0.05 -0.55 8.46 8.24 2zvwJ1 SER 153 HA 0.09 0.11 0.12 -0.75 4.49 4.06 2zvwJ1 SER 153 HB2 0.04 0.03 0.06 -0.04 3.95 4.05 2zvwJ1 SER 153 HB3 0.05 0.01 0.09 -0.04 3.93 4.04