============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 4.093 3.583 15.722 -99.200 -91.000 HIS 2 0.900 7.203 6.137 20.117 -99.200 -91.000 HIS 3 0.900 2.134 6.616 23.180 -99.200 -91.000 HIS 4 0.900 0.844 -1.210 16.946 -99.200 -91.000 HIS 5 0.900 -2.881 -3.371 17.712 -99.200 -91.000 HIS 6 0.900 -0.472 -6.719 18.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v5fX1 HIS -1 HA -0.18 -0.05 0.21 -0.75 4.63 3.86 2v5fX1 HIS -1 HB2 -0.24 0.04 0.04 -0.04 3.26 3.06 2v5fX1 HIS -1 HB3 -0.12 -0.10 -0.10 -0.04 3.20 2.84 2v5fX1 HIS -1 HD2 -0.04 0.04 0.03 -0.04 6.97 6.96 2v5fX1 HIS -1 HE1 0.10 0.03 -0.01 -0.04 7.75 7.83 2v5fX1 HIS 0 H -0.26 0.07 0.09 -0.55 8.41 7.76 2v5fX1 HIS 0 HA -0.19 0.12 0.01 -0.75 4.63 3.82 2v5fX1 HIS 0 HB2 -0.41 -0.08 0.17 -0.04 3.26 2.89 2v5fX1 HIS 0 HB3 -0.66 0.05 0.01 -0.04 3.20 2.56 2v5fX1 HIS 0 HD2 -0.15 0.02 0.01 -0.04 6.97 6.81 2v5fX1 HIS 0 HE1 -0.13 0.01 0.03 -0.04 7.75 7.61 2v5fX1 HIS 1 H 0.11 0.03 0.02 -0.55 8.41 8.03 2v5fX1 HIS 1 HA 0.08 0.24 0.55 -0.75 4.63 4.75 2v5fX1 HIS 1 HB2 0.08 -0.04 0.05 -0.04 3.26 3.31 2v5fX1 HIS 1 HB3 0.05 0.04 0.14 -0.04 3.20 3.39 2v5fX1 HIS 1 HD2 0.03 0.06 -0.05 -0.04 6.97 6.97 2v5fX1 HIS 1 HE1 -0.09 0.00 -0.01 -0.04 7.75 7.61 2v5fX1 HIS 2 H 0.21 0.26 -0.62 -0.55 8.41 7.71 2v5fX1 HIS 2 HA 0.11 -0.00 0.33 -0.75 4.63 4.32 2v5fX1 HIS 2 HB2 0.11 0.05 -0.11 -0.04 3.26 3.27 2v5fX1 HIS 2 HB3 -0.01 0.02 -0.06 -0.04 3.20 3.11 2v5fX1 HIS 2 HD2 0.11 -0.01 -0.02 -0.04 6.97 7.01 2v5fX1 HIS 2 HE1 -0.16 0.04 -0.00 -0.04 7.75 7.58 2v5fX1 HIS 3 H -0.52 0.10 0.14 -0.55 8.41 7.59 2v5fX1 HIS 3 HA -0.11 0.14 0.42 -0.75 4.63 4.33 2v5fX1 HIS 3 HB2 -0.23 0.03 0.10 -0.04 3.26 3.12 2v5fX1 HIS 3 HB3 -0.23 0.01 0.13 -0.04 3.20 3.06 2v5fX1 HIS 3 HD2 -0.60 -0.01 0.08 -0.04 6.97 6.40 2v5fX1 HIS 3 HE1 -0.27 0.01 -0.03 -0.04 7.75 7.42 2v5fX1 HIS 4 H -0.35 -0.03 -0.47 -0.55 8.41 7.01 2v5fX1 HIS 4 HA -0.02 0.22 0.55 -0.75 4.63 4.63 2v5fX1 HIS 4 HB2 0.05 -0.03 0.00 -0.04 3.26 3.24 2v5fX1 HIS 4 HB3 -0.00 0.04 0.02 -0.04 3.20 3.21 2v5fX1 HIS 4 HD2 0.04 0.08 -0.07 -0.04 6.97 6.98 2v5fX1 HIS 4 HE1 0.15 -0.01 -0.03 -0.04 7.75 7.82