============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6dJ1 ARG 1101 HA 0.00 -0.08 0.14 -0.75 4.34 3.65 1n6dJ1 ARG 1101 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1n6dJ1 ARG 1101 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1n6dJ1 ARG 1101 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.54 1n6dJ1 ARG 1101 HG3 0.00 0.02 -0.12 -0.04 1.67 1.52 1n6dJ1 ARG 1101 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1n6dJ1 ARG 1101 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 1n6dJ1 VAL 1102 H 0.00 0.11 -0.08 -0.55 8.24 7.73 1n6dJ1 VAL 1102 HA 0.00 0.08 0.49 -0.75 4.13 3.95 1n6dJ1 VAL 1102 HB 0.00 -0.04 0.17 -0.04 2.12 2.22 1n6dJ1 VAL 1102 HG13 0.00 0.00 0.04 -0.04 0.97 0.98 1n6dJ1 VAL 1102 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1n6dJ1 ARG 1103 H 0.00 0.34 0.27 -0.55 8.46 8.51 1n6dJ1 ARG 1103 HA 0.00 0.13 0.65 -0.75 4.34 4.37 1n6dJ1 ARG 1103 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 1n6dJ1 ARG 1103 HB3 0.00 -0.05 0.08 -0.04 1.80 1.80 1n6dJ1 ARG 1103 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 1n6dJ1 ARG 1103 HG3 0.00 0.22 -0.15 -0.04 1.67 1.71 1n6dJ1 ARG 1103 HD2 0.00 0.05 0.01 -0.04 3.22 3.25 1n6dJ1 ARG 1103 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 1n6dJ1 LYS 1104 H 0.00 0.29 -0.03 -0.55 8.42 8.13 1n6dJ1 LYS 1104 HA 0.00 0.12 0.40 -0.75 4.32 4.08 1n6dJ1 LYS 1104 HB2 0.00 -0.00 -0.13 -0.04 1.87 1.70 1n6dJ1 LYS 1104 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 1n6dJ1 LYS 1104 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1n6dJ1 LYS 1104 HG3 0.00 0.27 -0.79 -0.04 1.46 0.90 1n6dJ1 LYS 1104 HD2 0.00 0.18 -0.24 -0.04 1.69 1.59 1n6dJ1 LYS 1104 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 1n6dJ1 LYS 1104 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1n6dJ1 LYS 1104 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88