============================================================================= 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 -5.632 34.609 -11.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ma3B1 LYS 1 HA 0.00 -0.03 0.18 -0.75 4.32 3.72 3ma3B1 LYS 1 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 3ma3B1 LYS 1 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 3ma3B1 LYS 1 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 3ma3B1 LYS 1 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3ma3B1 LYS 1 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 3ma3B1 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3ma3B1 LYS 1 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3ma3B1 LYS 1 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3ma3B1 ARG 2 H 0.00 0.09 0.08 -0.55 8.46 8.09 3ma3B1 ARG 2 HA 0.02 0.08 0.75 -0.75 4.34 4.44 3ma3B1 ARG 2 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 3ma3B1 ARG 2 HB3 0.00 -0.02 0.14 -0.04 1.80 1.89 3ma3B1 ARG 2 HG2 0.01 -0.02 -0.35 -0.04 1.67 1.27 3ma3B1 ARG 2 HG3 0.03 0.03 -0.03 -0.04 1.67 1.66 3ma3B1 ARG 2 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3ma3B1 ARG 2 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3ma3B1 ARG 3 H 0.01 0.22 0.22 -0.55 8.46 8.35 3ma3B1 ARG 3 HA -0.06 0.11 0.83 -0.75 4.34 4.47 3ma3B1 ARG 3 HB2 -0.15 -0.01 0.10 -0.04 1.90 1.80 3ma3B1 ARG 3 HB3 -0.08 0.06 -0.30 -0.04 1.80 1.44 3ma3B1 ARG 3 HG2 -0.12 0.04 -0.01 -0.04 1.67 1.54 3ma3B1 ARG 3 HG3 -0.60 0.04 -0.19 -0.04 1.67 0.87 3ma3B1 ARG 3 HD2 -0.15 -0.01 -0.02 -0.04 3.22 3.00 3ma3B1 ARG 3 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.05 3ma3B1 ARG 4 H -0.09 0.10 0.15 -0.55 8.46 8.07 3ma3B1 ARG 4 HA 0.03 0.10 0.66 -0.75 4.34 4.38 3ma3B1 ARG 4 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.87 3ma3B1 ARG 4 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 3ma3B1 ARG 4 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 3ma3B1 ARG 4 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 3ma3B1 ARG 4 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 3ma3B1 ARG 4 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3ma3B1 HIS 5 H 0.15 0.17 0.08 -0.55 8.41 8.27 3ma3B1 HIS 5 HA 0.00 0.20 0.83 -0.75 4.63 4.90 3ma3B1 HIS 5 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 3ma3B1 HIS 5 HB3 0.00 0.06 0.04 -0.04 3.20 3.25 3ma3B1 HIS 5 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 3ma3B1 HIS 5 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 3ma3B1 PRO 6 HA 0.03 0.04 0.48 -0.51 4.44 4.49 3ma3B1 PRO 6 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 3ma3B1 PRO 6 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3ma3B1 PRO 6 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 3ma3B1 PRO 6 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 3ma3B1 PRO 6 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 3ma3B1 PRO 6 HD3 -0.02 0.16 -0.16 -0.04 3.65 3.59 3ma3B1 SER 7 H 0.02 0.12 0.08 -0.55 8.46 8.14 3ma3B1 SER 7 HA 0.02 0.19 0.40 -0.75 4.49 4.34 3ma3B1 SER 7 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 3ma3B1 SER 7 HB3 0.01 0.03 0.08 -0.04 3.93 4.00