============================================================================= 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. HIS 6 0.900 -6.012 35.816 -11.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cy2B1 ARG 2 HA 0.00 -0.09 0.21 -0.75 4.34 3.70 3cy2B1 ARG 2 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 3cy2B1 ARG 2 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.74 3cy2B1 ARG 2 HG2 0.01 0.11 -0.34 -0.04 1.67 1.40 3cy2B1 ARG 2 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 3cy2B1 ARG 2 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 3cy2B1 ARG 2 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3cy2B1 LYS 3 H 0.00 0.06 0.07 -0.55 8.42 8.00 3cy2B1 LYS 3 HA -0.00 0.06 0.32 -0.75 4.32 3.95 3cy2B1 LYS 3 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3cy2B1 LYS 3 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 3cy2B1 ARG 4 H 0.00 0.18 0.25 -0.55 8.46 8.34 3cy2B1 ARG 4 HA 0.02 0.11 0.81 -0.75 4.34 4.52 3cy2B1 ARG 4 HB2 0.01 0.05 0.08 -0.04 1.90 2.01 3cy2B1 ARG 4 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 3cy2B1 ARG 4 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 3cy2B1 ARG 4 HG3 0.04 0.02 0.04 -0.04 1.67 1.72 3cy2B1 ARG 4 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 3cy2B1 ARG 4 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3cy2B1 ARG 5 H 0.00 0.25 0.16 -0.55 8.46 8.31 3cy2B1 ARG 5 HA -0.07 0.11 0.72 -0.75 4.34 4.35 3cy2B1 ARG 5 HB2 -0.17 0.03 0.14 -0.04 1.90 1.85 3cy2B1 ARG 5 HB3 -0.09 0.00 -0.17 -0.04 1.80 1.50 3cy2B1 ARG 5 HG2 -0.14 -0.06 -0.02 -0.04 1.67 1.40 3cy2B1 ARG 5 HG3 -0.67 0.17 -0.18 -0.04 1.67 0.95 3cy2B1 ARG 5 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.02 3cy2B1 ARG 5 HD3 -0.06 -0.02 -0.08 -0.04 3.22 3.01 3cy2B1 ARG 6 H -0.10 0.09 0.13 -0.55 8.46 8.03 3cy2B1 ARG 6 HA 0.01 0.12 0.70 -0.75 4.34 4.41 3cy2B1 ARG 6 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 3cy2B1 ARG 6 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 3cy2B1 ARG 6 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 3cy2B1 ARG 6 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 3cy2B1 ARG 6 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 3cy2B1 ARG 6 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3cy2B1 HIS 7 H 0.11 0.17 0.02 -0.55 8.41 8.17 3cy2B1 HIS 7 HA 0.00 0.20 0.76 -0.75 4.63 4.83 3cy2B1 HIS 7 HB2 0.00 -0.06 0.12 -0.04 3.26 3.28 3cy2B1 HIS 7 HB3 0.00 0.06 0.03 -0.04 3.20 3.24 3cy2B1 HIS 7 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 3cy2B1 HIS 7 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 3cy2B1 PRO 8 HA 0.03 -0.03 0.52 -0.51 4.44 4.45 3cy2B1 PRO 8 HB2 0.02 0.06 -0.00 -0.04 2.28 2.32 3cy2B1 PRO 8 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 3cy2B1 PRO 8 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 3cy2B1 PRO 8 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 3cy2B1 PRO 8 HD2 -0.01 0.15 0.10 -0.04 3.68 3.88 3cy2B1 PRO 8 HD3 -0.02 0.06 -0.21 -0.04 3.65 3.44 3cy2B1 SER 9 H 0.02 0.05 0.19 -0.55 8.46 8.17 3cy2B1 SER 9 HA 0.02 0.08 0.56 -0.75 4.49 4.40 3cy2B1 SER 9 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 3cy2B1 SER 9 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 3cy2B1 GLY 10 H 0.01 0.10 0.06 -0.55 8.43 8.06 3cy2B1 GLY 10 HA2 0.01 0.02 0.19 -0.51 4.01 3.72 3cy2B1 GLY 10 HA3 0.01 0.21 0.61 -0.51 4.01 4.33