============================================================================= 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 -19.549 -3.263 -45.551 -99.200 -91.000 HIS 6 0.900 -11.830 -7.463 -43.367 -99.200 -91.000 HIS 7 0.900 -11.691 -9.974 -50.904 -99.200 -91.000 HIS 8 0.900 -6.089 -10.545 -50.239 -99.200 -91.000 HIS 9 0.900 -3.483 -4.949 -49.818 -99.200 -91.000 HIS 10 0.900 -8.719 -0.717 -43.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB18 MET 1 HA 0.00 -0.14 0.21 -0.75 4.52 3.84 1d7qB18 MET 1 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 1d7qB18 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 1d7qB18 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1d7qB18 MET 1 HG3 0.00 -0.03 0.03 -0.04 2.56 2.52 1d7qB18 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.09 1d7qB18 ARG 2 H 0.01 0.03 0.05 -0.55 8.46 7.99 1d7qB18 ARG 2 HA 0.02 -0.08 0.36 -0.75 4.34 3.89 1d7qB18 ARG 2 HB2 0.01 -0.02 -0.39 -0.04 1.90 1.45 1d7qB18 ARG 2 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 1d7qB18 ARG 2 HG2 0.01 -0.18 0.13 -0.04 1.67 1.59 1d7qB18 ARG 2 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1d7qB18 ARG 2 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1d7qB18 ARG 2 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 1d7qB18 GLY 3 H 0.03 -0.06 0.16 -0.55 8.43 8.01 1d7qB18 GLY 3 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 1d7qB18 GLY 3 HA3 0.03 0.30 0.90 -0.51 4.01 4.73 1d7qB18 SER 4 H 0.04 -0.01 0.13 -0.55 8.46 8.08 1d7qB18 SER 4 HA 0.23 0.11 0.51 -0.75 4.49 4.59 1d7qB18 SER 4 HB2 0.01 0.04 0.28 -0.04 3.95 4.25 1d7qB18 SER 4 HB3 0.04 0.05 0.15 -0.04 3.93 4.13 1d7qB18 HIS 5 H 0.27 0.64 0.15 -0.55 8.41 8.93 1d7qB18 HIS 5 HA 0.05 0.20 0.87 -0.75 4.63 5.00 1d7qB18 HIS 5 HB2 0.04 -0.06 -0.14 -0.04 3.26 3.06 1d7qB18 HIS 5 HB3 0.05 0.03 0.11 -0.04 3.20 3.34 1d7qB18 HIS 5 HD2 0.03 0.03 0.03 -0.04 6.97 7.02 1d7qB18 HIS 5 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1d7qB18 HIS 6 H 0.22 0.10 -0.13 -0.55 8.41 8.06 1d7qB18 HIS 6 HA 0.10 0.23 0.83 -0.75 4.63 5.03 1d7qB18 HIS 6 HB2 0.06 0.04 0.04 -0.04 3.26 3.37 1d7qB18 HIS 6 HB3 -0.00 0.04 -0.11 -0.04 3.20 3.08 1d7qB18 HIS 6 HD2 0.04 -0.14 0.08 -0.04 6.97 6.91 1d7qB18 HIS 6 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.60 1d7qB18 HIS 7 H 0.21 0.29 0.01 -0.55 8.41 8.38 1d7qB18 HIS 7 HA -0.10 -0.01 0.54 -0.75 4.63 4.30 1d7qB18 HIS 7 HB2 -0.02 0.13 -0.17 -0.04 3.26 3.16 1d7qB18 HIS 7 HB3 0.02 -0.00 0.03 -0.04 3.20 3.21 1d7qB18 HIS 7 HD2 -0.04 -0.00 -0.05 -0.04 6.97 6.83 1d7qB18 HIS 7 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 1d7qB18 HIS 8 H -0.06 0.07 0.05 -0.55 8.41 7.91 1d7qB18 HIS 8 HA -0.10 -0.05 0.40 -0.75 4.63 4.13 1d7qB18 HIS 8 HB2 -0.59 -0.00 -0.45 -0.04 3.26 2.19 1d7qB18 HIS 8 HB3 -0.33 0.04 0.04 -0.04 3.20 2.90 1d7qB18 HIS 8 HD2 -0.28 0.01 0.00 -0.04 6.97 6.65 1d7qB18 HIS 8 HE1 -0.07 0.01 0.01 -0.04 7.75 7.66 1d7qB18 HIS 9 H -0.04 0.03 0.11 -0.55 8.41 7.97 1d7qB18 HIS 9 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 1d7qB18 HIS 9 HB2 0.07 0.32 -0.22 -0.04 3.26 3.39 1d7qB18 HIS 9 HB3 0.02 -0.11 0.17 -0.04 3.20 3.24 1d7qB18 HIS 9 HD2 -0.07 -0.04 0.08 -0.04 6.97 6.89 1d7qB18 HIS 9 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 1d7qB18 HIS 10 H 0.09 0.12 0.12 -0.55 8.41 8.20 1d7qB18 HIS 10 HA 0.01 0.04 0.27 -0.75 4.63 4.20 1d7qB18 HIS 10 HB2 0.09 0.03 -0.31 -0.04 3.26 3.04 1d7qB18 HIS 10 HB3 0.06 0.08 0.15 -0.04 3.20 3.44 1d7qB18 HIS 10 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1d7qB18 HIS 10 HE1 0.00 0.00 0.00 -0.04 7.75 7.72 1d7qB18 THR 11 H 0.07 -0.02 -0.37 -0.55 8.28 7.42 1d7qB18 THR 11 HA 0.02 0.17 0.54 -0.75 4.39 4.37 1d7qB18 THR 11 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1d7qB18 THR 11 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1d7qB18 ASP 12 H 0.04 0.44 -0.28 -0.55 8.40 8.05 1d7qB18 ASP 12 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1d7qB18 ASP 12 HB2 0.03 -0.15 -0.38 -0.04 2.71 2.17 1d7qB18 ASP 12 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1d7qB18 PRO 13 HA -0.03 0.09 0.42 -0.51 4.44 4.41 1d7qB18 PRO 13 HB2 -0.03 0.04 0.02 -0.04 2.28 2.26 1d7qB18 PRO 13 HB3 -0.07 0.06 0.10 -0.04 2.02 2.06 1d7qB18 PRO 13 HG2 -0.02 0.02 -0.04 -0.04 2.03 1.95 1d7qB18 PRO 13 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1d7qB18 PRO 13 HD2 -0.01 0.11 0.07 -0.04 3.68 3.81 1d7qB18 PRO 13 HD3 -0.04 0.09 0.07 -0.04 3.65 3.73 1d7qB18 MET 14 H -0.02 0.18 0.07 -0.55 8.47 8.15 1d7qB18 MET 14 HA -0.00 0.27 0.73 -0.75 4.52 4.77 1d7qB18 MET 14 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1d7qB18 MET 14 HB3 -0.00 0.00 0.07 -0.04 2.03 2.06 1d7qB18 MET 14 HG2 0.01 0.12 -0.24 -0.04 2.63 2.48 1d7qB18 MET 14 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.48 1d7qB18 MET 14 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04