============================================================================= 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 -50.399 41.093 -47.786 -99.200 -91.000 HIS 6 0.900 -48.584 34.171 -50.928 -99.200 -91.000 HIS 7 0.900 -49.657 34.108 -42.083 -99.200 -91.000 HIS 8 0.900 -49.071 26.632 -43.763 -99.200 -91.000 HIS 9 0.900 -40.837 27.116 -43.214 -99.200 -91.000 HIS 10 0.900 -45.747 29.676 -37.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB2 MET 1 HA -0.01 -0.02 0.18 -0.75 4.52 3.91 1d7qB2 MET 1 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 1d7qB2 MET 1 HB3 -0.01 -0.01 -0.09 -0.04 2.03 1.87 1d7qB2 MET 1 HG2 -0.01 0.00 0.04 -0.04 2.63 2.62 1d7qB2 MET 1 HG3 -0.01 0.00 0.02 -0.04 2.56 2.53 1d7qB2 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1d7qB2 ARG 2 H -0.02 0.26 0.09 -0.55 8.46 8.23 1d7qB2 ARG 2 HA -0.01 0.10 0.98 -0.75 4.34 4.65 1d7qB2 ARG 2 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 1d7qB2 ARG 2 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1d7qB2 ARG 2 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 1d7qB2 ARG 2 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 1d7qB2 ARG 2 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 1d7qB2 ARG 2 HD3 -0.01 -0.04 -0.30 -0.04 3.22 2.84 1d7qB2 GLY 3 H -0.01 0.05 0.14 -0.55 8.43 8.06 1d7qB2 GLY 3 HA2 0.06 -0.03 0.32 -0.51 4.01 3.85 1d7qB2 GLY 3 HA3 -0.04 0.28 0.80 -0.51 4.01 4.53 1d7qB2 SER 4 H -0.08 0.07 0.19 -0.55 8.46 8.09 1d7qB2 SER 4 HA -0.03 0.18 0.40 -0.75 4.49 4.28 1d7qB2 SER 4 HB2 -0.14 -0.01 0.15 -0.04 3.95 3.92 1d7qB2 SER 4 HB3 -0.41 -0.01 0.04 -0.04 3.93 3.51 1d7qB2 HIS 5 H -0.17 -0.03 -0.20 -0.55 8.41 7.47 1d7qB2 HIS 5 HA 0.14 0.13 0.45 -0.75 4.63 4.60 1d7qB2 HIS 5 HB2 0.14 0.01 -0.04 -0.04 3.26 3.33 1d7qB2 HIS 5 HB3 0.08 0.04 0.07 -0.04 3.20 3.35 1d7qB2 HIS 5 HD2 0.09 -0.01 0.02 -0.04 6.97 7.03 1d7qB2 HIS 5 HE1 0.03 0.03 -0.01 -0.04 7.75 7.76 1d7qB2 HIS 6 H 0.31 0.05 -0.55 -0.55 8.41 7.68 1d7qB2 HIS 6 HA 0.07 0.06 0.55 -0.75 4.63 4.55 1d7qB2 HIS 6 HB2 0.07 0.13 0.22 -0.04 3.26 3.64 1d7qB2 HIS 6 HB3 0.06 -0.01 0.07 -0.04 3.20 3.27 1d7qB2 HIS 6 HD2 0.11 -0.14 -0.07 -0.04 6.97 6.83 1d7qB2 HIS 6 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1d7qB2 HIS 7 H -0.05 0.35 0.24 -0.55 8.41 8.41 1d7qB2 HIS 7 HA 0.13 0.12 0.89 -0.75 4.63 5.02 1d7qB2 HIS 7 HB2 0.11 -0.04 0.01 -0.04 3.26 3.30 1d7qB2 HIS 7 HB3 0.08 0.12 -0.19 -0.04 3.20 3.16 1d7qB2 HIS 7 HD2 0.07 0.24 0.05 -0.04 6.97 7.29 1d7qB2 HIS 7 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 1d7qB2 HIS 8 H 0.26 0.08 0.12 -0.55 8.41 8.33 1d7qB2 HIS 8 HA 0.05 0.09 0.38 -0.75 4.63 4.40 1d7qB2 HIS 8 HB2 -0.07 0.26 -0.02 -0.04 3.26 3.39 1d7qB2 HIS 8 HB3 0.04 -0.06 -0.14 -0.04 3.20 2.99 1d7qB2 HIS 8 HD2 -0.01 -0.03 -0.16 -0.04 6.97 6.72 1d7qB2 HIS 8 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.69 1d7qB2 HIS 9 H 0.28 0.05 0.12 -0.55 8.41 8.31 1d7qB2 HIS 9 HA 0.06 0.02 0.37 -0.75 4.63 4.32 1d7qB2 HIS 9 HB2 0.07 -0.00 0.17 -0.04 3.26 3.47 1d7qB2 HIS 9 HB3 0.01 0.03 0.18 -0.04 3.20 3.37 1d7qB2 HIS 9 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 1d7qB2 HIS 9 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.64 1d7qB2 HIS 10 H -0.11 0.18 0.28 -0.55 8.41 8.22 1d7qB2 HIS 10 HA 0.01 0.08 0.82 -0.75 4.63 4.79 1d7qB2 HIS 10 HB2 -0.14 0.19 0.02 -0.04 3.26 3.28 1d7qB2 HIS 10 HB3 -0.08 -0.03 0.00 -0.04 3.20 3.06 1d7qB2 HIS 10 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.95 1d7qB2 HIS 10 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 1d7qB2 THR 11 H -0.03 0.18 0.11 -0.55 8.28 7.98 1d7qB2 THR 11 HA -0.00 0.21 0.85 -0.75 4.39 4.69 1d7qB2 THR 11 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 1d7qB2 THR 11 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 1d7qB2 ASP 12 H 0.00 0.10 0.11 -0.55 8.40 8.06 1d7qB2 ASP 12 HA 0.01 0.03 0.34 -0.75 4.63 4.25 1d7qB2 ASP 12 HB2 0.00 -0.07 -0.16 -0.04 2.71 2.45 1d7qB2 ASP 12 HB3 0.01 0.22 0.32 -0.04 2.70 3.21 1d7qB2 PRO 13 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1d7qB2 PRO 13 HB2 0.00 0.02 0.09 -0.04 2.28 2.36 1d7qB2 PRO 13 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1d7qB2 PRO 13 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 1d7qB2 PRO 13 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1d7qB2 PRO 13 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 1d7qB2 PRO 13 HD3 0.00 0.04 0.13 -0.04 3.65 3.79 1d7qB2 MET 14 H 0.02 0.33 0.19 -0.55 8.47 8.45 1d7qB2 MET 14 HA 0.01 0.22 0.68 -0.75 4.52 4.68 1d7qB2 MET 14 HB2 0.01 0.07 -0.07 -0.04 2.15 2.13 1d7qB2 MET 14 HB3 0.01 0.01 0.09 -0.04 2.03 2.09 1d7qB2 MET 14 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 1d7qB2 MET 14 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1d7qB2 MET 14 HE3 0.01 0.00 0.01 -0.04 2.10 2.08