============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 9 1.000 -0.652 -3.648 -3.672 -99.200 -91.000 TYR 10 0.840 0.338 -4.808 4.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB17 VAL 11 HA 0.00 0.06 0.14 -0.75 4.13 3.58 1s7pB17 VAL 11 HB 0.00 -0.08 0.09 -0.04 2.12 2.09 1s7pB17 VAL 11 HG13 0.00 -0.00 0.01 -0.04 0.97 0.94 1s7pB17 VAL 11 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 1s7pB17 GLY 12 H 0.00 0.24 0.12 -0.55 8.43 8.24 1s7pB17 GLY 12 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1s7pB17 GLY 12 HA3 0.01 0.09 0.43 -0.51 4.01 4.02 1s7pB17 ILE 13 H 0.00 0.18 0.06 -0.55 8.25 7.94 1s7pB17 ILE 13 HA 0.00 0.15 0.57 -0.75 4.18 4.15 1s7pB17 ILE 13 HB 0.00 0.00 0.11 -0.04 1.89 1.97 1s7pB17 ILE 13 HG12 0.00 0.01 0.13 -0.04 1.49 1.58 1s7pB17 ILE 13 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 1s7pB17 ILE 13 HG23 0.00 0.00 0.10 -0.04 0.93 1.00 1s7pB17 ILE 13 HD13 0.00 -0.00 0.05 -0.04 0.88 0.88 1s7pB17 GLY 14 H -0.00 0.63 -0.28 -0.55 8.43 8.23 1s7pB17 GLY 14 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1s7pB17 GLY 14 HA3 -0.00 -0.00 0.44 -0.51 4.01 3.94 1s7pB17 THR 15 H -0.00 0.11 -0.08 -0.55 8.28 7.76 1s7pB17 THR 15 HA -0.01 0.19 0.62 -0.75 4.39 4.44 1s7pB17 THR 15 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1s7pB17 THR 15 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1s7pB17 PRO 16 HA -0.00 0.01 0.53 -0.51 4.44 4.47 1s7pB17 PRO 16 HB2 0.01 0.24 -0.13 -0.04 2.28 2.36 1s7pB17 PRO 16 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 1s7pB17 PRO 16 HG2 0.01 0.16 -0.55 -0.04 2.03 1.60 1s7pB17 PRO 16 HG3 0.00 -0.05 -0.19 -0.04 2.03 1.76 1s7pB17 PRO 16 HD2 -0.00 0.11 -0.10 -0.04 3.68 3.64 1s7pB17 PRO 16 HD3 -0.00 -0.06 -0.38 -0.04 3.65 3.17 1s7pB17 ILE 17 H -0.01 0.05 0.18 -0.55 8.25 7.91 1s7pB17 ILE 17 HA -0.07 0.04 0.40 -0.75 4.18 3.80 1s7pB17 ILE 17 HB -0.14 0.03 0.07 -0.04 1.89 1.81 1s7pB17 ILE 17 HG12 -0.01 -0.05 0.14 -0.04 1.49 1.53 1s7pB17 ILE 17 HG13 0.00 0.03 -0.05 -0.04 1.21 1.15 1s7pB17 ILE 17 HG23 -0.05 0.01 0.07 -0.04 0.93 0.91 1s7pB17 ILE 17 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.84 1s7pB17 SER 18 H -0.17 0.18 0.24 -0.55 8.46 8.16 1s7pB17 SER 18 HA 0.06 0.06 0.50 -0.75 4.49 4.35 1s7pB17 SER 18 HB2 0.09 -0.06 0.18 -0.04 3.95 4.12 1s7pB17 SER 18 HB3 0.06 0.13 0.07 -0.04 3.93 4.14 1s7pB17 PHE 19 H 0.26 0.20 0.18 -0.55 8.34 8.43 1s7pB17 PHE 19 HA -0.01 0.18 0.84 -0.75 4.62 4.87 1s7pB17 PHE 19 HB2 -0.02 0.01 -0.01 -0.04 3.15 3.09 1s7pB17 PHE 19 HB3 -0.10 -0.03 0.17 -0.04 3.06 3.06 1s7pB17 PHE 19 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.10 1s7pB17 PHE 19 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.25 1s7pB17 PHE 19 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1s7pB17 TYR 20 H -0.05 0.28 0.22 -0.55 8.29 8.19 1s7pB17 TYR 20 HA 0.07 0.11 0.49 -0.75 4.56 4.48 1s7pB17 TYR 20 HB2 0.03 -0.07 0.10 -0.04 3.06 3.09 1s7pB17 TYR 20 HB3 0.04 0.17 -0.09 -0.04 2.98 3.06 1s7pB17 TYR 20 HD2 0.02 0.01 -0.28 -0.04 7.15 6.87 1s7pB17 TYR 20 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1s7pB17 GLY 21 H 0.20 0.12 0.06 -0.55 8.43 8.27 1s7pB17 GLY 21 HA2 0.10 0.06 0.21 -0.51 4.01 3.86 1s7pB17 GLY 21 HA3 0.11 0.11 0.23 -0.51 4.01 3.95