============================================================================= 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 5 0.900 -20.062 -17.525 -37.660 -99.200 -91.000 HIS 6 0.900 -13.253 -20.157 -34.781 -99.200 -91.000 HIS 7 0.900 -13.506 -14.608 -42.466 -99.200 -91.000 HIS 8 0.900 -13.036 -9.754 -34.293 -99.200 -91.000 HIS 9 0.900 -8.908 -8.886 -40.988 -99.200 -91.000 HIS 10 0.900 -14.934 -4.875 -39.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB7 MET 1 HA 0.01 -0.03 0.12 -0.75 4.52 3.87 1d7qB7 MET 1 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 1d7qB7 MET 1 HB3 0.00 -0.02 0.16 -0.04 2.03 2.13 1d7qB7 MET 1 HG2 -0.00 -0.01 0.06 -0.04 2.63 2.63 1d7qB7 MET 1 HG3 0.00 0.06 -0.01 -0.04 2.56 2.57 1d7qB7 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1d7qB7 ARG 2 H 0.01 0.16 0.04 -0.55 8.46 8.12 1d7qB7 ARG 2 HA 0.00 0.13 0.88 -0.75 4.34 4.60 1d7qB7 ARG 2 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 1d7qB7 ARG 2 HB3 0.01 -0.02 0.22 -0.04 1.80 1.97 1d7qB7 ARG 2 HG2 0.01 -0.02 -0.11 -0.04 1.67 1.51 1d7qB7 ARG 2 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1d7qB7 ARG 2 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1d7qB7 ARG 2 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1d7qB7 GLY 3 H -0.01 0.26 0.10 -0.55 8.43 8.24 1d7qB7 GLY 3 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 1d7qB7 GLY 3 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 1d7qB7 SER 4 H -0.19 0.25 0.19 -0.55 8.46 8.17 1d7qB7 SER 4 HA 0.02 0.08 0.43 -0.75 4.49 4.27 1d7qB7 SER 4 HB2 -0.05 0.06 -0.41 -0.04 3.95 3.51 1d7qB7 SER 4 HB3 -0.07 -0.02 -0.11 -0.04 3.93 3.69 1d7qB7 HIS 5 H 0.05 0.27 0.20 -0.55 8.41 8.38 1d7qB7 HIS 5 HA 0.16 0.18 0.69 -0.75 4.63 4.90 1d7qB7 HIS 5 HB2 0.04 0.03 -0.01 -0.04 3.26 3.27 1d7qB7 HIS 5 HB3 0.07 -0.08 0.14 -0.04 3.20 3.29 1d7qB7 HIS 5 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 1d7qB7 HIS 5 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1d7qB7 HIS 6 H 0.32 0.19 0.08 -0.55 8.41 8.46 1d7qB7 HIS 6 HA 0.02 0.24 0.88 -0.75 4.63 5.03 1d7qB7 HIS 6 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 1d7qB7 HIS 6 HB3 0.03 0.03 0.20 -0.04 3.20 3.41 1d7qB7 HIS 6 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 1d7qB7 HIS 6 HE1 -0.04 0.02 -0.11 -0.04 7.75 7.58 1d7qB7 HIS 7 H 0.18 0.14 -0.32 -0.55 8.41 7.87 1d7qB7 HIS 7 HA 0.05 0.21 0.92 -0.75 4.63 5.05 1d7qB7 HIS 7 HB2 0.06 -0.09 -0.01 -0.04 3.26 3.18 1d7qB7 HIS 7 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 1d7qB7 HIS 7 HD2 0.05 0.10 0.07 -0.04 6.97 7.14 1d7qB7 HIS 7 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.70 1d7qB7 HIS 8 H 0.03 0.23 -0.07 -0.55 8.41 8.06 1d7qB7 HIS 8 HA -0.10 0.18 0.89 -0.75 4.63 4.84 1d7qB7 HIS 8 HB2 -0.09 -0.02 0.01 -0.04 3.26 3.12 1d7qB7 HIS 8 HB3 -0.20 0.01 0.17 -0.04 3.20 3.14 1d7qB7 HIS 8 HD2 -0.07 0.03 0.02 -0.04 6.97 6.91 1d7qB7 HIS 8 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 1d7qB7 HIS 9 H -0.06 0.36 0.07 -0.55 8.41 8.24 1d7qB7 HIS 9 HA -0.38 0.03 0.42 -0.75 4.63 3.94 1d7qB7 HIS 9 HB2 -0.27 -0.10 -0.42 -0.04 3.26 2.43 1d7qB7 HIS 9 HB3 -0.19 0.09 -0.07 -0.04 3.20 3.00 1d7qB7 HIS 9 HD2 -0.19 -0.08 0.14 -0.04 6.97 6.79 1d7qB7 HIS 9 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.65 1d7qB7 HIS 10 H -0.15 0.13 0.13 -0.55 8.41 7.98 1d7qB7 HIS 10 HA 0.01 0.23 0.92 -0.75 4.63 5.04 1d7qB7 HIS 10 HB2 -0.01 0.01 -0.02 -0.04 3.26 3.21 1d7qB7 HIS 10 HB3 -0.00 -0.00 0.15 -0.04 3.20 3.30 1d7qB7 HIS 10 HD2 0.00 0.02 -0.04 -0.04 6.97 6.90 1d7qB7 HIS 10 HE1 0.06 0.02 -0.07 -0.04 7.75 7.71 1d7qB7 THR 11 H 0.10 0.22 0.16 -0.55 8.28 8.22 1d7qB7 THR 11 HA -0.01 0.16 0.87 -0.75 4.39 4.66 1d7qB7 THR 11 HB 0.02 0.00 0.05 -0.04 4.32 4.35 1d7qB7 THR 11 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1d7qB7 ASP 12 H -0.01 0.17 0.04 -0.55 8.40 8.05 1d7qB7 ASP 12 HA -0.00 0.22 0.98 -0.75 4.63 5.07 1d7qB7 ASP 12 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1d7qB7 ASP 12 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 1d7qB7 PRO 13 HA -0.00 0.00 0.30 -0.51 4.44 4.23 1d7qB7 PRO 13 HB2 -0.00 0.11 -0.05 -0.04 2.28 2.29 1d7qB7 PRO 13 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1d7qB7 PRO 13 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 1d7qB7 PRO 13 HG3 0.00 0.00 0.00 -0.04 2.03 2.00 1d7qB7 PRO 13 HD2 -0.00 0.11 0.16 -0.04 3.68 3.91 1d7qB7 PRO 13 HD3 0.00 0.22 -0.29 -0.04 3.65 3.54 1d7qB7 MET 14 H -0.00 0.06 0.06 -0.55 8.47 8.05 1d7qB7 MET 14 HA -0.00 0.16 0.25 -0.75 4.52 4.17 1d7qB7 MET 14 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 1d7qB7 MET 14 HB3 -0.00 0.01 0.07 -0.04 2.03 2.08 1d7qB7 MET 14 HG2 -0.00 0.04 0.05 -0.04 2.63 2.68 1d7qB7 MET 14 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.55 1d7qB7 MET 14 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07