============================================================================= 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 8 0.840 20.441 69.771 79.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1nC1 VAL 1 HA 0.00 -0.07 0.16 -0.75 4.13 3.47 1a1nC1 VAL 1 HB 0.00 0.06 0.05 -0.04 2.12 2.19 1a1nC1 VAL 1 HG13 0.00 -0.03 0.03 -0.04 0.97 0.94 1a1nC1 VAL 1 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1a1nC1 PRO 2 HA 0.01 0.05 0.57 -0.51 4.44 4.55 1a1nC1 PRO 2 HB2 0.01 0.09 0.06 -0.04 2.28 2.39 1a1nC1 PRO 2 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1a1nC1 PRO 2 HG2 0.01 0.07 -0.03 -0.04 2.03 2.03 1a1nC1 PRO 2 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 1a1nC1 PRO 2 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1a1nC1 PRO 2 HD3 0.00 0.08 0.10 -0.04 3.65 3.80 1a1nC1 LEU 3 H 0.01 0.03 0.12 -0.55 8.37 7.99 1a1nC1 LEU 3 HA 0.00 0.06 0.45 -0.75 4.35 4.11 1a1nC1 LEU 3 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1a1nC1 LEU 3 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 1a1nC1 LEU 3 HG 0.00 0.21 -0.02 -0.04 1.64 1.79 1a1nC1 LEU 3 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 1a1nC1 LEU 3 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1a1nC1 ARG 4 H 0.00 0.04 0.13 -0.55 8.46 8.09 1a1nC1 ARG 4 HA 0.01 0.11 0.47 -0.75 4.34 4.17 1a1nC1 ARG 4 HB2 0.00 -0.06 0.13 -0.04 1.90 1.93 1a1nC1 ARG 4 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 1a1nC1 ARG 4 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 1a1nC1 ARG 4 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1a1nC1 ARG 4 HD2 0.00 -0.02 0.03 -0.04 3.22 3.20 1a1nC1 ARG 4 HD3 0.00 0.07 -0.10 -0.04 3.22 3.16 1a1nC1 PRO 5 HA 0.03 0.09 0.60 -0.51 4.44 4.66 1a1nC1 PRO 5 HB2 0.03 -0.00 0.01 -0.04 2.28 2.28 1a1nC1 PRO 5 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1a1nC1 PRO 5 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1a1nC1 PRO 5 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1a1nC1 PRO 5 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1a1nC1 PRO 5 HD3 0.01 0.20 0.15 -0.04 3.65 3.98 1a1nC1 MET 6 H 0.06 0.30 0.21 -0.55 8.47 8.49 1a1nC1 MET 6 HA 0.02 0.07 0.48 -0.75 4.52 4.34 1a1nC1 MET 6 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.17 1a1nC1 MET 6 HB3 -0.01 0.14 -0.22 -0.04 2.03 1.90 1a1nC1 MET 6 HG2 0.01 -0.04 -0.06 -0.04 2.63 2.49 1a1nC1 MET 6 HG3 -0.08 0.01 -0.34 -0.04 2.56 2.11 1a1nC1 MET 6 HE3 -0.02 0.03 -0.11 -0.04 2.10 1.95 1a1nC1 THR 7 H 0.03 0.16 0.14 -0.55 8.28 8.07 1a1nC1 THR 7 HA 0.17 0.11 0.79 -0.75 4.39 4.70 1a1nC1 THR 7 HB 0.04 0.00 0.08 -0.04 4.32 4.41 1a1nC1 THR 7 HG23 0.07 0.07 -0.01 -0.04 1.22 1.31 1a1nC1 TYR 8 H 0.35 0.10 0.07 -0.55 8.29 8.25 1a1nC1 TYR 8 HA 0.00 0.20 0.52 -0.75 4.56 4.53 1a1nC1 TYR 8 HB2 0.00 -0.00 0.10 -0.04 3.06 3.12 1a1nC1 TYR 8 HB3 0.00 0.03 0.07 -0.04 2.98 3.03 1a1nC1 TYR 8 HD2 0.00 -0.05 -0.05 -0.04 7.15 7.01 1a1nC1 TYR 8 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81