============================================================================= 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 1.000 194.873 41.278 278.563 -99.200 -91.000 TYR 9 0.840 197.898 36.822 274.418 -99.200 -91.000 HIS 10 0.900 196.717 29.828 278.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zvwK1 ARG 143 HA 0.01 -0.11 0.22 -0.75 4.34 3.71 2zvwK1 GLN 144 H 0.02 0.06 0.08 -0.55 8.47 8.09 2zvwK1 GLN 144 HA 0.03 0.03 0.49 -0.75 4.36 4.15 2zvwK1 GLN 144 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 2zvwK1 GLN 144 HB3 0.02 -0.04 0.16 -0.04 2.02 2.12 2zvwK1 GLN 144 HG2 0.02 -0.07 0.01 -0.04 2.40 2.31 2zvwK1 GLN 144 HG3 0.03 0.24 -0.19 -0.04 2.39 2.43 2zvwK1 GLN 144 HE21 0.03 -0.09 0.00 -0.04 6.97 6.87 2zvwK1 GLN 144 HE22 0.05 0.55 0.05 -0.04 7.69 8.30 2zvwK1 THR 145 H 0.07 0.08 0.20 -0.55 8.28 8.08 2zvwK1 THR 145 HA 0.04 0.15 0.61 -0.75 4.39 4.44 2zvwK1 THR 145 HB 0.12 -0.08 0.17 -0.04 4.32 4.49 2zvwK1 THR 145 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 2zvwK1 SER 146 H 0.07 0.19 0.19 -0.55 8.46 8.36 2zvwK1 SER 146 HA 0.08 0.26 0.94 -0.75 4.49 5.02 2zvwK1 SER 146 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 2zvwK1 SER 146 HB3 0.04 0.13 -0.08 -0.04 3.93 3.97 2zvwK1 MET 147 H 0.09 0.22 0.15 -0.55 8.47 8.39 2zvwK1 MET 147 HA 0.18 0.12 0.41 -0.75 4.52 4.47 2zvwK1 MET 147 HB2 0.10 -0.02 0.13 -0.04 2.15 2.31 2zvwK1 MET 147 HB3 0.16 0.05 0.02 -0.04 2.03 2.22 2zvwK1 MET 147 HG2 0.06 -0.00 0.10 -0.04 2.63 2.75 2zvwK1 MET 147 HG3 0.07 0.04 0.04 -0.04 2.56 2.67 2zvwK1 MET 147 HE3 0.21 0.00 0.02 -0.04 2.10 2.29 2zvwK1 THR 148 H 0.09 0.05 -0.21 -0.55 8.28 7.67 2zvwK1 THR 148 HA 0.10 0.28 0.45 -0.75 4.39 4.47 2zvwK1 THR 148 HB 0.05 0.06 0.09 -0.04 4.32 4.48 2zvwK1 THR 148 HG23 0.07 -0.01 0.02 -0.04 1.22 1.25 2zvwK1 ASP 149 H 0.05 0.44 -0.51 -0.55 8.40 7.83 2zvwK1 ASP 149 HA -0.17 0.08 0.51 -0.75 4.63 4.30 2zvwK1 ASP 149 HB2 -0.34 0.19 0.15 -0.04 2.71 2.67 2zvwK1 ASP 149 HB3 -0.58 0.01 0.13 -0.04 2.70 2.21 2zvwK1 PHE 150 H 0.07 0.32 -0.23 -0.55 8.34 7.95 2zvwK1 PHE 150 HA -0.19 0.20 1.00 -0.75 4.62 4.87 2zvwK1 PHE 150 HB2 -0.71 0.02 0.08 -0.04 3.15 2.50 2zvwK1 PHE 150 HB3 -0.63 -0.04 0.03 -0.04 3.06 2.38 2zvwK1 PHE 150 HD2 -0.15 0.05 0.00 -0.04 7.28 7.14 2zvwK1 PHE 150 HE2 -0.06 -0.04 -0.07 -0.04 7.38 7.18 2zvwK1 PHE 150 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 2zvwK1 TYR 151 H 0.03 0.36 0.25 -0.55 8.29 8.37 2zvwK1 TYR 151 HA -0.12 0.19 0.89 -0.75 4.56 4.77 2zvwK1 TYR 151 HB2 0.01 -0.03 -0.02 -0.04 3.06 2.98 2zvwK1 TYR 151 HB3 -0.08 0.01 0.12 -0.04 2.98 2.98 2zvwK1 TYR 151 HD2 -0.01 0.01 0.00 -0.04 7.15 7.11 2zvwK1 TYR 151 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2zvwK1 HIS 152 H -0.29 0.21 0.17 -0.55 8.41 7.96 2zvwK1 HIS 152 HA 0.08 0.18 0.76 -0.75 4.63 4.89 2zvwK1 HIS 152 HB2 0.04 -0.10 0.08 -0.04 3.26 3.24 2zvwK1 HIS 152 HB3 0.04 0.16 -0.06 -0.04 3.20 3.30 2zvwK1 HIS 152 HD2 0.04 0.10 -0.19 -0.04 6.97 6.87 2zvwK1 HIS 152 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 2zvwK1 SER 153 H 0.15 0.15 0.05 -0.55 8.46 8.27 2zvwK1 SER 153 HA 0.07 0.12 0.26 -0.75 4.49 4.19 2zvwK1 SER 153 HB2 0.05 0.04 0.07 -0.04 3.95 4.06 2zvwK1 SER 153 HB3 0.06 0.01 0.07 -0.04 3.93 4.03