============================================================================= 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 -0.516 -1.782 -5.146 -99.200 -91.000 TYR 10 0.840 0.604 -6.258 2.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB8 VAL 11 HA 0.00 0.29 0.31 -0.75 4.13 3.98 1s7pB8 VAL 11 HB 0.01 -0.05 0.03 -0.04 2.12 2.08 1s7pB8 VAL 11 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 1s7pB8 VAL 11 HG23 -0.01 -0.07 0.00 -0.04 0.95 0.84 1s7pB8 GLY 12 H -0.00 0.08 0.14 -0.55 8.43 8.09 1s7pB8 GLY 12 HA2 -0.00 -0.07 0.29 -0.51 4.01 3.73 1s7pB8 GLY 12 HA3 -0.00 -0.01 0.48 -0.51 4.01 3.98 1s7pB8 ILE 13 H 0.00 0.10 0.19 -0.55 8.25 7.99 1s7pB8 ILE 13 HA 0.00 -0.02 0.36 -0.75 4.18 3.77 1s7pB8 ILE 13 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 1s7pB8 ILE 13 HG12 0.00 -0.00 -0.00 -0.04 1.49 1.45 1s7pB8 ILE 13 HG13 0.00 0.05 -0.11 -0.04 1.21 1.12 1s7pB8 ILE 13 HG23 0.00 0.03 0.04 -0.04 0.93 0.97 1s7pB8 ILE 13 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 1s7pB8 GLY 14 H 0.00 0.07 0.07 -0.55 8.43 8.03 1s7pB8 GLY 14 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1s7pB8 GLY 14 HA3 0.01 0.15 0.51 -0.51 4.01 4.17 1s7pB8 THR 15 H 0.01 0.66 -0.68 -0.55 8.28 7.73 1s7pB8 THR 15 HA 0.01 0.02 0.54 -0.75 4.39 4.20 1s7pB8 THR 15 HB 0.02 0.07 -0.01 -0.04 4.32 4.37 1s7pB8 THR 15 HG23 0.02 0.07 -0.01 -0.04 1.22 1.25 1s7pB8 PRO 16 HA -0.01 -0.19 0.48 -0.51 4.44 4.21 1s7pB8 PRO 16 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 1s7pB8 PRO 16 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1s7pB8 PRO 16 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1s7pB8 PRO 16 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 1s7pB8 PRO 16 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1s7pB8 PRO 16 HD3 0.00 0.15 0.03 -0.04 3.65 3.80 1s7pB8 ILE 17 H -0.02 0.06 0.00 -0.55 8.25 7.75 1s7pB8 ILE 17 HA -0.08 0.03 0.53 -0.75 4.18 3.92 1s7pB8 ILE 17 HB -0.06 -0.03 0.09 -0.04 1.89 1.85 1s7pB8 ILE 17 HG12 -0.17 0.04 -0.30 -0.04 1.49 1.01 1s7pB8 ILE 17 HG13 -0.23 0.01 0.08 -0.04 1.21 1.03 1s7pB8 ILE 17 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 1s7pB8 ILE 17 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.73 1s7pB8 SER 18 H -0.17 0.17 0.24 -0.55 8.46 8.15 1s7pB8 SER 18 HA 0.03 0.06 0.45 -0.75 4.49 4.28 1s7pB8 SER 18 HB2 0.09 -0.12 0.21 -0.04 3.95 4.08 1s7pB8 SER 18 HB3 0.05 0.19 0.04 -0.04 3.93 4.17 1s7pB8 PHE 19 H 0.23 0.23 0.19 -0.55 8.34 8.44 1s7pB8 PHE 19 HA -0.01 0.18 0.83 -0.75 4.62 4.86 1s7pB8 PHE 19 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.07 1s7pB8 PHE 19 HB3 -0.09 -0.02 0.15 -0.04 3.06 3.06 1s7pB8 PHE 19 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.10 1s7pB8 PHE 19 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.25 1s7pB8 PHE 19 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1s7pB8 TYR 20 H -0.06 0.31 0.23 -0.55 8.29 8.21 1s7pB8 TYR 20 HA 0.07 0.09 0.50 -0.75 4.56 4.47 1s7pB8 TYR 20 HB2 0.03 -0.06 0.11 -0.04 3.06 3.09 1s7pB8 TYR 20 HB3 0.04 0.17 -0.09 -0.04 2.98 3.06 1s7pB8 TYR 20 HD2 0.02 0.01 -0.27 -0.04 7.15 6.87 1s7pB8 TYR 20 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1s7pB8 GLY 21 H 0.20 0.17 0.06 -0.55 8.43 8.32 1s7pB8 GLY 21 HA2 0.10 0.06 0.21 -0.51 4.01 3.87 1s7pB8 GLY 21 HA3 0.11 0.11 0.23 -0.51 4.01 3.95