============================================================================= 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 2.002 -2.703 -4.516 -99.200 -91.000 TYR 10 0.840 -2.025 -3.972 2.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB15 VAL 11 HA 0.00 -0.08 0.13 -0.75 4.13 3.43 1s7pB15 VAL 11 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 1s7pB15 VAL 11 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1s7pB15 VAL 11 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1s7pB15 GLY 12 H -0.01 0.09 0.01 -0.55 8.43 7.97 1s7pB15 GLY 12 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1s7pB15 GLY 12 HA3 -0.01 -0.01 0.50 -0.51 4.01 3.98 1s7pB15 ILE 13 H -0.01 0.10 0.21 -0.55 8.25 8.00 1s7pB15 ILE 13 HA -0.01 -0.04 0.46 -0.75 4.18 3.84 1s7pB15 ILE 13 HB -0.00 -0.03 0.05 -0.04 1.89 1.87 1s7pB15 ILE 13 HG12 -0.00 0.09 -0.03 -0.04 1.49 1.51 1s7pB15 ILE 13 HG13 -0.00 -0.04 0.01 -0.04 1.21 1.14 1s7pB15 ILE 13 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.93 1s7pB15 ILE 13 HD13 -0.01 0.03 0.13 -0.04 0.88 0.99 1s7pB15 GLY 14 H -0.00 0.05 0.17 -0.55 8.43 8.10 1s7pB15 GLY 14 HA2 -0.00 -0.06 0.30 -0.51 4.01 3.74 1s7pB15 GLY 14 HA3 0.00 0.07 0.42 -0.51 4.01 3.99 1s7pB15 THR 15 H -0.00 0.14 -0.12 -0.55 8.28 7.75 1s7pB15 THR 15 HA 0.00 0.06 0.54 -0.75 4.39 4.25 1s7pB15 THR 15 HB 0.00 -0.03 -0.26 -0.04 4.32 3.99 1s7pB15 THR 15 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 1s7pB15 PRO 16 HA -0.01 0.08 0.50 -0.51 4.44 4.50 1s7pB15 PRO 16 HB2 -0.00 -0.20 0.24 -0.04 2.28 2.27 1s7pB15 PRO 16 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1s7pB15 PRO 16 HG2 0.01 0.17 -0.01 -0.04 2.03 2.15 1s7pB15 PRO 16 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1s7pB15 PRO 16 HD2 0.01 0.15 0.08 -0.04 3.68 3.88 1s7pB15 PRO 16 HD3 0.01 0.11 0.06 -0.04 3.65 3.79 1s7pB15 ILE 17 H -0.02 0.05 0.14 -0.55 8.25 7.87 1s7pB15 ILE 17 HA -0.07 0.06 0.49 -0.75 4.18 3.90 1s7pB15 ILE 17 HB -0.06 -0.01 0.13 -0.04 1.89 1.91 1s7pB15 ILE 17 HG12 -0.23 0.03 -0.24 -0.04 1.49 1.01 1s7pB15 ILE 17 HG13 -0.23 0.02 0.11 -0.04 1.21 1.06 1s7pB15 ILE 17 HG23 -0.02 -0.01 0.08 -0.04 0.93 0.94 1s7pB15 ILE 17 HD13 -0.11 -0.01 0.00 -0.04 0.88 0.72 1s7pB15 SER 18 H -0.17 0.19 0.24 -0.55 8.46 8.17 1s7pB15 SER 18 HA 0.02 0.09 0.52 -0.75 4.49 4.36 1s7pB15 SER 18 HB2 0.09 -0.08 0.19 -0.04 3.95 4.11 1s7pB15 SER 18 HB3 0.04 0.11 -0.04 -0.04 3.93 4.01 1s7pB15 PHE 19 H 0.23 0.20 0.18 -0.55 8.34 8.40 1s7pB15 PHE 19 HA -0.01 0.19 0.83 -0.75 4.62 4.88 1s7pB15 PHE 19 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 1s7pB15 PHE 19 HB3 -0.09 -0.02 0.16 -0.04 3.06 3.07 1s7pB15 PHE 19 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.10 1s7pB15 PHE 19 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.25 1s7pB15 PHE 19 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.20 1s7pB15 TYR 20 H -0.04 0.32 0.22 -0.55 8.29 8.24 1s7pB15 TYR 20 HA 0.07 0.08 0.48 -0.75 4.56 4.44 1s7pB15 TYR 20 HB2 0.03 -0.06 0.10 -0.04 3.06 3.10 1s7pB15 TYR 20 HB3 0.04 0.17 -0.09 -0.04 2.98 3.06 1s7pB15 TYR 20 HD2 0.02 0.00 -0.28 -0.04 7.15 6.85 1s7pB15 TYR 20 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1s7pB15 GLY 21 H 0.20 0.16 0.06 -0.55 8.43 8.31 1s7pB15 GLY 21 HA2 0.09 0.06 0.21 -0.51 4.01 3.86 1s7pB15 GLY 21 HA3 0.10 0.11 0.23 -0.51 4.01 3.94