============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 36.670 108.130 42.121 -99.200 -91.000 HIS 2 0.900 36.162 113.659 36.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qmzF1 HIS 2 HA 0.06 -0.07 0.15 -0.75 4.63 4.01 1qmzF1 HIS 2 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.14 1qmzF1 HIS 2 HB3 0.02 0.03 0.08 -0.04 3.20 3.29 1qmzF1 HIS 2 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1qmzF1 HIS 2 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1qmzF1 HIS 3 H 0.26 0.09 0.11 -0.55 8.41 8.32 1qmzF1 HIS 3 HA 0.04 0.13 0.84 -0.75 4.63 4.88 1qmzF1 HIS 3 HB2 0.03 -0.04 0.04 -0.04 3.26 3.25 1qmzF1 HIS 3 HB3 0.02 0.08 0.08 -0.04 3.20 3.33 1qmzF1 HIS 3 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 1qmzF1 HIS 3 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1qmzF1 ALA 4 H 0.08 0.10 0.12 -0.55 8.40 8.15 1qmzF1 ALA 4 HA 0.04 0.09 0.65 -0.75 4.34 4.36 1qmzF1 ALA 4 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 1qmzF1 SER 5 H 0.03 0.07 0.12 -0.55 8.46 8.13 1qmzF1 SER 5 HA 0.03 0.09 0.42 -0.75 4.49 4.28 1qmzF1 SER 5 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1qmzF1 SER 5 HB3 0.02 0.08 0.03 -0.04 3.93 4.01 1qmzF1 PRO 6 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1qmzF1 PRO 6 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1qmzF1 PRO 6 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1qmzF1 PRO 6 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1qmzF1 PRO 6 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1qmzF1 PRO 6 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1qmzF1 PRO 6 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1qmzF1 ARG 7 H 0.01 0.12 0.17 -0.55 8.46 8.21 1qmzF1 ARG 7 HA 0.01 0.06 0.53 -0.75 4.34 4.19 1qmzF1 ARG 7 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 1qmzF1 ARG 7 HB3 0.01 -0.07 0.22 -0.04 1.80 1.92 1qmzF1 ARG 7 HG2 0.01 -0.06 -0.22 -0.04 1.67 1.36 1qmzF1 ARG 7 HG3 0.01 0.07 -0.10 -0.04 1.67 1.60 1qmzF1 ARG 7 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1qmzF1 ARG 7 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1qmzF1 LYS 8 H 0.01 0.11 0.06 -0.55 8.42 8.04 1qmzF1 LYS 8 HA 0.00 0.15 0.26 -0.75 4.32 3.97 1qmzF1 LYS 8 HB2 0.00 0.01 0.08 -0.04 1.87 1.93 1qmzF1 LYS 8 HB3 0.00 0.00 0.07 -0.04 1.79 1.83 1qmzF1 LYS 8 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1qmzF1 LYS 8 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1qmzF1 LYS 8 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1qmzF1 LYS 8 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 1qmzF1 LYS 8 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1qmzF1 LYS 8 HE3 0.00 0.00 0.00 -0.04 2.99 2.96