============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 6 0.840 56.306 -45.362 -22.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7fC1 ALA 1 HA 0.00 -0.08 0.16 -0.75 4.34 3.67 1n7fC1 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1n7fC1 THR 2 H 0.00 0.04 0.07 -0.55 8.28 7.85 1n7fC1 THR 2 HA 0.00 0.05 0.47 -0.75 4.39 4.15 1n7fC1 THR 2 HB 0.00 -0.03 0.08 -0.04 4.32 4.34 1n7fC1 THR 2 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 1n7fC1 VAL 3 H 0.01 0.13 0.20 -0.55 8.24 8.03 1n7fC1 VAL 3 HA 0.01 0.13 0.75 -0.75 4.13 4.26 1n7fC1 VAL 3 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 1n7fC1 VAL 3 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1n7fC1 VAL 3 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1n7fC1 ARG 4 H 0.01 0.20 0.16 -0.55 8.46 8.29 1n7fC1 ARG 4 HA 0.02 0.17 0.90 -0.75 4.34 4.68 1n7fC1 ARG 4 HB2 0.02 -0.00 0.00 -0.04 1.90 1.88 1n7fC1 ARG 4 HB3 0.04 0.03 0.03 -0.04 1.80 1.85 1n7fC1 ARG 4 HG2 0.02 0.04 -0.18 -0.04 1.67 1.51 1n7fC1 ARG 4 HG3 0.01 0.03 -0.32 -0.04 1.67 1.35 1n7fC1 ARG 4 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1n7fC1 ARG 4 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 1n7fC1 THR 5 H 0.04 0.21 0.17 -0.55 8.28 8.15 1n7fC1 THR 5 HA 0.06 0.18 0.90 -0.75 4.39 4.77 1n7fC1 THR 5 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 1n7fC1 THR 5 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 1n7fC1 TYR 6 H 0.13 0.25 0.11 -0.55 8.29 8.23 1n7fC1 TYR 6 HA 0.00 0.14 0.91 -0.75 4.56 4.86 1n7fC1 TYR 6 HB2 0.00 0.00 -0.20 -0.04 3.06 2.82 1n7fC1 TYR 6 HB3 0.00 -0.01 0.04 -0.04 2.98 2.96 1n7fC1 TYR 6 HD2 0.00 -0.04 -0.15 -0.04 7.15 6.93 1n7fC1 TYR 6 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1n7fC1 SER 7 H -0.39 0.17 0.13 -0.55 8.46 7.83 1n7fC1 SER 7 HA -0.09 0.09 0.70 -0.75 4.49 4.44 1n7fC1 SER 7 HB2 -0.11 0.01 0.05 -0.04 3.95 3.85 1n7fC1 SER 7 HB3 -0.20 0.03 0.09 -0.04 3.93 3.80 1n7fC1 CYS 8 H -0.04 0.11 0.07 -0.55 8.50 8.08 1n7fC1 CYS 8 HA -0.07 0.17 0.41 -0.75 4.58 4.34 1n7fC1 CYS 8 HB2 0.09 0.01 0.04 -0.04 2.97 3.07 1n7fC1 CYS 8 HB3 0.19 0.11 -0.25 -0.04 2.97 2.98