============================================================================= 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 5 0.900 21.318 62.595 -11.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3iA1 LYS 1 HA 0.00 -0.03 0.18 -0.75 4.32 3.72 2c3iA1 LYS 1 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 2c3iA1 LYS 1 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2c3iA1 LYS 1 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 2c3iA1 LYS 1 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 2c3iA1 LYS 1 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 2c3iA1 LYS 1 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2c3iA1 LYS 1 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2c3iA1 LYS 1 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2c3iA1 ARG 2 H -0.00 0.13 0.10 -0.55 8.46 8.13 2c3iA1 ARG 2 HA 0.01 0.14 0.86 -0.75 4.34 4.60 2c3iA1 ARG 2 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 2c3iA1 ARG 2 HB3 0.00 -0.02 0.14 -0.04 1.80 1.87 2c3iA1 ARG 2 HG2 0.00 -0.02 -0.28 -0.04 1.67 1.33 2c3iA1 ARG 2 HG3 0.02 0.03 0.00 -0.04 1.67 1.68 2c3iA1 ARG 2 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 2c3iA1 ARG 2 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2c3iA1 ARG 3 H -0.03 0.26 0.20 -0.55 8.46 8.34 2c3iA1 ARG 3 HA -0.07 0.11 0.83 -0.75 4.34 4.46 2c3iA1 ARG 3 HB2 -0.19 0.09 0.05 -0.04 1.90 1.81 2c3iA1 ARG 3 HB3 -0.09 0.04 -0.15 -0.04 1.80 1.56 2c3iA1 ARG 3 HG2 -0.09 0.06 -0.22 -0.04 1.67 1.38 2c3iA1 ARG 3 HG3 -0.24 -0.06 -0.01 -0.04 1.67 1.32 2c3iA1 ARG 3 HD2 -0.50 0.20 -0.11 -0.04 3.22 2.77 2c3iA1 ARG 3 HD3 -0.15 -0.04 -0.05 -0.04 3.22 2.94 2c3iA1 ARG 4 H -0.11 0.10 0.15 -0.55 8.46 8.05 2c3iA1 ARG 4 HA -0.02 0.08 0.57 -0.75 4.34 4.22 2c3iA1 ARG 4 HB2 -0.05 0.00 0.06 -0.04 1.90 1.87 2c3iA1 ARG 4 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 2c3iA1 ARG 4 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 2c3iA1 ARG 4 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.61 2c3iA1 ARG 4 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 2c3iA1 ARG 4 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2c3iA1 HIS 5 H 0.12 0.16 0.09 -0.55 8.41 8.23 2c3iA1 HIS 5 HA 0.00 0.22 0.83 -0.75 4.63 4.93 2c3iA1 HIS 5 HB2 0.00 -0.07 0.14 -0.04 3.26 3.29 2c3iA1 HIS 5 HB3 0.00 0.08 0.01 -0.04 3.20 3.24 2c3iA1 HIS 5 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 2c3iA1 HIS 5 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 2c3iA1 PRO 6 HA 0.03 -0.03 0.46 -0.51 4.44 4.39 2c3iA1 PRO 6 HB2 0.02 0.16 -0.01 -0.04 2.28 2.41 2c3iA1 PRO 6 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2c3iA1 PRO 6 HG2 0.03 0.06 0.04 -0.04 2.03 2.11 2c3iA1 PRO 6 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 2c3iA1 PRO 6 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 2c3iA1 PRO 6 HD3 -0.01 0.09 -0.02 -0.04 3.65 3.67 2c3iA1 SER 7 H 0.02 0.01 0.18 -0.55 8.46 8.12 2c3iA1 SER 7 HA 0.02 0.10 0.45 -0.75 4.49 4.31 2c3iA1 SER 7 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 2c3iA1 SER 7 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2c3iA1 GLY 8 H 0.01 0.11 0.07 -0.55 8.43 8.07 2c3iA1 GLY 8 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 2c3iA1 GLY 8 HA3 0.01 0.12 0.12 -0.51 4.01 3.75