============================================================================= 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 1.503 0.057 -2.322 -99.200 -91.000 TYR 10 0.840 -2.792 -6.202 1.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB12 VAL 11 HA 0.06 0.01 0.23 -0.75 4.13 3.67 1s7pB12 VAL 11 HB 0.04 -0.09 0.02 -0.04 2.12 2.05 1s7pB12 VAL 11 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1s7pB12 VAL 11 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1s7pB12 GLY 12 H 0.05 0.17 0.03 -0.55 8.43 8.14 1s7pB12 GLY 12 HA2 0.03 0.04 0.31 -0.51 4.01 3.89 1s7pB12 GLY 12 HA3 0.04 0.05 0.48 -0.51 4.01 4.07 1s7pB12 ILE 13 H -0.02 0.21 0.07 -0.55 8.25 7.97 1s7pB12 ILE 13 HA -0.01 0.14 0.54 -0.75 4.18 4.11 1s7pB12 ILE 13 HB -0.03 0.03 0.19 -0.04 1.89 2.04 1s7pB12 ILE 13 HG12 -0.07 -0.03 0.09 -0.04 1.49 1.44 1s7pB12 ILE 13 HG13 -0.07 0.02 0.08 -0.04 1.21 1.21 1s7pB12 ILE 13 HG23 -0.02 0.01 0.04 -0.04 0.93 0.92 1s7pB12 ILE 13 HD13 -0.08 -0.00 0.07 -0.04 0.88 0.82 1s7pB12 GLY 14 H 0.01 0.68 -0.22 -0.55 8.43 8.36 1s7pB12 GLY 14 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1s7pB12 GLY 14 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 1s7pB12 THR 15 H 0.01 -0.03 -0.82 -0.55 8.28 6.89 1s7pB12 THR 15 HA 0.08 0.07 0.36 -0.75 4.39 4.15 1s7pB12 THR 15 HB 0.42 0.17 -0.16 -0.04 4.32 4.70 1s7pB12 THR 15 HG23 -0.15 -0.00 -0.09 -0.04 1.22 0.94 1s7pB12 PRO 16 HA 0.04 0.04 0.41 -0.51 4.44 4.43 1s7pB12 PRO 16 HB2 0.03 -0.03 0.07 -0.04 2.28 2.31 1s7pB12 PRO 16 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1s7pB12 PRO 16 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 1s7pB12 PRO 16 HG3 0.03 0.08 0.12 -0.04 2.03 2.23 1s7pB12 PRO 16 HD2 0.10 0.00 0.20 -0.04 3.68 3.95 1s7pB12 PRO 16 HD3 0.06 0.21 0.30 -0.04 3.65 4.18 1s7pB12 ILE 17 H 0.07 -0.01 -0.01 -0.55 8.25 7.74 1s7pB12 ILE 17 HA -0.03 0.05 0.48 -0.75 4.18 3.92 1s7pB12 ILE 17 HB -0.21 0.02 0.11 -0.04 1.89 1.77 1s7pB12 ILE 17 HG12 0.04 -0.09 0.02 -0.04 1.49 1.42 1s7pB12 ILE 17 HG13 -0.50 0.09 -0.27 -0.04 1.21 0.49 1s7pB12 ILE 17 HG23 -0.04 -0.03 0.02 -0.04 0.93 0.84 1s7pB12 ILE 17 HD13 -0.22 -0.01 -0.02 -0.04 0.88 0.58 1s7pB12 SER 18 H -0.11 -0.02 0.15 -0.55 8.46 7.93 1s7pB12 SER 18 HA 0.09 0.36 0.70 -0.75 4.49 4.89 1s7pB12 SER 18 HB2 0.04 0.01 0.04 -0.04 3.95 3.99 1s7pB12 SER 18 HB3 0.03 0.09 0.11 -0.04 3.93 4.13 1s7pB12 PHE 19 H 0.21 0.28 0.21 -0.55 8.34 8.48 1s7pB12 PHE 19 HA -0.04 0.13 0.72 -0.75 4.62 4.67 1s7pB12 PHE 19 HB2 -0.02 0.01 -0.05 -0.04 3.15 3.05 1s7pB12 PHE 19 HB3 -0.09 -0.04 0.11 -0.04 3.06 2.99 1s7pB12 PHE 19 HD2 -0.06 0.04 -0.15 -0.04 7.28 7.07 1s7pB12 PHE 19 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 1s7pB12 PHE 19 HZ -0.02 -0.06 -0.09 -0.04 7.32 7.11 1s7pB12 TYR 20 H -0.06 0.29 0.21 -0.55 8.29 8.17 1s7pB12 TYR 20 HA 0.07 0.12 0.51 -0.75 4.56 4.50 1s7pB12 TYR 20 HB2 0.03 -0.07 0.10 -0.04 3.06 3.08 1s7pB12 TYR 20 HB3 0.04 0.15 -0.10 -0.04 2.98 3.03 1s7pB12 TYR 20 HD2 0.02 0.01 -0.29 -0.04 7.15 6.84 1s7pB12 TYR 20 HE2 0.00 0.00 -0.07 -0.04 6.85 6.75 1s7pB12 GLY 21 H 0.21 0.11 0.06 -0.55 8.43 8.27 1s7pB12 GLY 21 HA2 0.10 0.06 0.21 -0.51 4.01 3.87 1s7pB12 GLY 21 HA3 0.13 0.11 0.22 -0.51 4.01 3.96