============================================================================= 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 2.962 0.637 -1.476 -99.200 -91.000 TYR 10 0.840 -2.475 -5.898 -1.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB10 VAL 11 HA -0.01 0.18 0.23 -0.75 4.13 3.77 1s7pB10 VAL 11 HB 0.04 -0.11 -0.03 -0.04 2.12 1.98 1s7pB10 VAL 11 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1s7pB10 VAL 11 HG23 0.16 -0.04 0.01 -0.04 0.95 1.04 1s7pB10 GLY 12 H 0.01 0.06 0.13 -0.55 8.43 8.08 1s7pB10 GLY 12 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 1s7pB10 GLY 12 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 1s7pB10 ILE 13 H 0.03 0.08 0.17 -0.55 8.25 7.97 1s7pB10 ILE 13 HA 0.01 0.01 0.38 -0.75 4.18 3.83 1s7pB10 ILE 13 HB 0.01 -0.03 0.11 -0.04 1.89 1.95 1s7pB10 ILE 13 HG12 0.02 0.06 -0.09 -0.04 1.49 1.43 1s7pB10 ILE 13 HG13 0.01 -0.04 0.08 -0.04 1.21 1.21 1s7pB10 ILE 13 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1s7pB10 ILE 13 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 1s7pB10 GLY 14 H 0.01 0.08 0.06 -0.55 8.43 8.04 1s7pB10 GLY 14 HA2 0.02 -0.05 0.39 -0.51 4.01 3.86 1s7pB10 GLY 14 HA3 0.05 0.16 0.53 -0.51 4.01 4.24 1s7pB10 THR 15 H 0.04 0.64 -0.75 -0.55 8.28 7.66 1s7pB10 THR 15 HA -0.04 0.01 0.55 -0.75 4.39 4.15 1s7pB10 THR 15 HB -0.12 0.13 -0.04 -0.04 4.32 4.25 1s7pB10 THR 15 HG23 -0.21 -0.04 -0.05 -0.04 1.22 0.88 1s7pB10 PRO 16 HA -0.03 -0.06 0.47 -0.51 4.44 4.32 1s7pB10 PRO 16 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 1s7pB10 PRO 16 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1s7pB10 PRO 16 HG2 -0.06 -0.03 0.10 -0.04 2.03 2.01 1s7pB10 PRO 16 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 1s7pB10 PRO 16 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 1s7pB10 PRO 16 HD3 -0.03 0.12 0.06 -0.04 3.65 3.76 1s7pB10 ILE 17 H -0.13 0.00 -0.12 -0.55 8.25 7.46 1s7pB10 ILE 17 HA -0.11 -0.04 0.41 -0.75 4.18 3.68 1s7pB10 ILE 17 HB -0.25 0.12 -0.02 -0.04 1.89 1.70 1s7pB10 ILE 17 HG12 -0.08 -0.03 0.03 -0.04 1.49 1.37 1s7pB10 ILE 17 HG13 -0.11 -0.05 0.09 -0.04 1.21 1.10 1s7pB10 ILE 17 HG23 -0.12 -0.03 0.05 -0.04 0.93 0.80 1s7pB10 ILE 17 HD13 -0.08 -0.00 0.01 -0.04 0.88 0.77 1s7pB10 SER 18 H -0.15 -0.05 0.13 -0.55 8.46 7.84 1s7pB10 SER 18 HA -0.16 0.27 0.53 -0.75 4.49 4.37 1s7pB10 SER 18 HB2 0.01 -0.06 0.24 -0.04 3.95 4.10 1s7pB10 SER 18 HB3 -0.01 0.02 0.14 -0.04 3.93 4.05 1s7pB10 PHE 19 H 0.13 0.12 0.18 -0.55 8.34 8.21 1s7pB10 PHE 19 HA -0.30 0.21 0.81 -0.75 4.62 4.58 1s7pB10 PHE 19 HB2 -0.05 -0.05 -0.03 -0.04 3.15 2.98 1s7pB10 PHE 19 HB3 -0.12 -0.04 0.14 -0.04 3.06 3.00 1s7pB10 PHE 19 HD2 -0.08 -0.10 -0.04 -0.04 7.28 7.02 1s7pB10 PHE 19 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.32 1s7pB10 PHE 19 HZ -0.03 0.06 -0.03 -0.04 7.32 7.28 1s7pB10 TYR 20 H -0.03 0.34 0.21 -0.55 8.29 8.26 1s7pB10 TYR 20 HA 0.07 0.08 0.51 -0.75 4.56 4.47 1s7pB10 TYR 20 HB2 0.03 -0.06 0.08 -0.04 3.06 3.07 1s7pB10 TYR 20 HB3 0.04 0.13 -0.03 -0.04 2.98 3.08 1s7pB10 TYR 20 HD2 0.03 0.03 -0.30 -0.04 7.15 6.87 1s7pB10 TYR 20 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1s7pB10 GLY 21 H 0.19 0.15 0.05 -0.55 8.43 8.27 1s7pB10 GLY 21 HA2 0.08 0.05 0.21 -0.51 4.01 3.84 1s7pB10 GLY 21 HA3 0.16 0.11 0.22 -0.51 4.01 3.99