============================================================================= 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 -1.064 35.974 16.634 -99.200 -91.000 HIS 6 0.900 -0.363 41.460 8.983 -99.200 -91.000 HIS 7 0.900 0.128 34.626 7.554 -99.200 -91.000 HIS 8 0.900 6.965 40.719 7.438 -99.200 -91.000 HIS 9 0.900 3.068 34.388 2.545 -99.200 -91.000 HIS 10 0.900 4.832 41.616 1.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB13 MET 1 HA -0.01 -0.03 0.10 -0.75 4.52 3.83 1d7qB13 MET 1 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 1d7qB13 MET 1 HB3 -0.01 -0.00 0.06 -0.04 2.03 2.04 1d7qB13 MET 1 HG2 -0.01 -0.00 -0.01 -0.04 2.63 2.57 1d7qB13 MET 1 HG3 -0.01 0.00 -0.14 -0.04 2.56 2.37 1d7qB13 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1d7qB13 ARG 2 H -0.02 0.29 0.05 -0.55 8.46 8.23 1d7qB13 ARG 2 HA -0.03 0.13 0.95 -0.75 4.34 4.64 1d7qB13 ARG 2 HB2 -0.02 0.03 0.12 -0.04 1.90 2.00 1d7qB13 ARG 2 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.69 1d7qB13 ARG 2 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.65 1d7qB13 ARG 2 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.42 1d7qB13 ARG 2 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1d7qB13 ARG 2 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1d7qB13 GLY 3 H -0.06 0.22 0.04 -0.55 8.43 8.09 1d7qB13 GLY 3 HA2 -0.23 0.24 0.83 -0.51 4.01 4.34 1d7qB13 GLY 3 HA3 -0.14 0.03 0.33 -0.51 4.01 3.72 1d7qB13 SER 4 H -0.06 0.10 -0.33 -0.55 8.46 7.63 1d7qB13 SER 4 HA 0.01 0.08 0.54 -0.75 4.49 4.37 1d7qB13 SER 4 HB2 0.04 0.08 0.17 -0.04 3.95 4.20 1d7qB13 SER 4 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1d7qB13 HIS 5 H -0.02 0.45 0.16 -0.55 8.41 8.45 1d7qB13 HIS 5 HA 0.07 0.07 0.28 -0.75 4.63 4.29 1d7qB13 HIS 5 HB2 0.08 0.03 0.09 -0.04 3.26 3.43 1d7qB13 HIS 5 HB3 0.09 -0.11 0.05 -0.04 3.20 3.19 1d7qB13 HIS 5 HD2 0.03 -0.00 0.03 -0.04 6.97 6.99 1d7qB13 HIS 5 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1d7qB13 HIS 6 H 0.23 0.12 0.02 -0.55 8.41 8.24 1d7qB13 HIS 6 HA -0.05 0.26 0.87 -0.75 4.63 4.96 1d7qB13 HIS 6 HB2 0.04 0.04 -0.03 -0.04 3.26 3.27 1d7qB13 HIS 6 HB3 0.03 -0.04 0.19 -0.04 3.20 3.34 1d7qB13 HIS 6 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 1d7qB13 HIS 6 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.63 1d7qB13 HIS 7 H 0.01 0.20 -0.20 -0.55 8.41 7.88 1d7qB13 HIS 7 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 1d7qB13 HIS 7 HB2 -0.10 0.08 -0.06 -0.04 3.26 3.14 1d7qB13 HIS 7 HB3 -0.03 -0.02 0.04 -0.04 3.20 3.15 1d7qB13 HIS 7 HD2 0.01 0.03 -0.06 -0.04 6.97 6.91 1d7qB13 HIS 7 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.64 1d7qB13 HIS 8 H 0.11 0.09 0.22 -0.55 8.41 8.28 1d7qB13 HIS 8 HA -0.12 0.03 0.41 -0.75 4.63 4.20 1d7qB13 HIS 8 HB2 -0.01 0.02 0.20 -0.04 3.26 3.44 1d7qB13 HIS 8 HB3 0.01 -0.01 0.05 -0.04 3.20 3.21 1d7qB13 HIS 8 HD2 0.04 0.05 0.05 -0.04 6.97 7.06 1d7qB13 HIS 8 HE1 0.07 0.05 0.04 -0.04 7.75 7.87 1d7qB13 HIS 9 H -0.29 0.16 0.15 -0.55 8.41 7.89 1d7qB13 HIS 9 HA -0.05 0.20 0.83 -0.75 4.63 4.86 1d7qB13 HIS 9 HB2 -0.20 0.12 0.01 -0.04 3.26 3.15 1d7qB13 HIS 9 HB3 -0.33 -0.01 0.15 -0.04 3.20 2.96 1d7qB13 HIS 9 HD2 0.04 0.00 0.00 -0.04 6.97 6.97 1d7qB13 HIS 9 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 1d7qB13 HIS 10 H 0.06 0.10 -0.28 -0.55 8.41 7.75 1d7qB13 HIS 10 HA 0.01 0.25 0.88 -0.75 4.63 5.02 1d7qB13 HIS 10 HB2 -0.12 -0.05 0.12 -0.04 3.26 3.18 1d7qB13 HIS 10 HB3 0.02 0.03 0.03 -0.04 3.20 3.23 1d7qB13 HIS 10 HD2 -0.30 -0.04 -0.05 -0.04 6.97 6.54 1d7qB13 HIS 10 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 1d7qB13 THR 11 H 0.10 0.26 -0.13 -0.55 8.28 7.95 1d7qB13 THR 11 HA 0.11 0.10 0.79 -0.75 4.39 4.63 1d7qB13 THR 11 HB 0.06 0.01 -0.01 -0.04 4.32 4.34 1d7qB13 THR 11 HG23 0.10 0.01 -0.14 -0.04 1.22 1.16 1d7qB13 ASP 12 H 0.07 0.13 0.10 -0.55 8.40 8.15 1d7qB13 ASP 12 HA 0.04 0.03 0.32 -0.75 4.63 4.26 1d7qB13 ASP 12 HB2 0.03 -0.07 -0.28 -0.04 2.71 2.35 1d7qB13 ASP 12 HB3 0.03 0.08 0.27 -0.04 2.70 3.04 1d7qB13 PRO 13 HA 0.04 0.11 0.32 -0.51 4.44 4.41 1d7qB13 PRO 13 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 1d7qB13 PRO 13 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1d7qB13 PRO 13 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1d7qB13 PRO 13 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 1d7qB13 PRO 13 HD2 0.03 0.06 0.12 -0.04 3.68 3.85 1d7qB13 PRO 13 HD3 0.06 0.12 0.04 -0.04 3.65 3.83 1d7qB13 MET 14 H 0.02 0.45 0.19 -0.55 8.47 8.59 1d7qB13 MET 14 HA 0.01 0.23 0.71 -0.75 4.52 4.71 1d7qB13 MET 14 HB2 0.01 0.11 0.02 -0.04 2.15 2.26 1d7qB13 MET 14 HB3 0.01 -0.01 0.05 -0.04 2.03 2.03 1d7qB13 MET 14 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.53 1d7qB13 MET 14 HG3 0.01 0.03 -0.06 -0.04 2.56 2.50 1d7qB13 MET 14 HE3 0.01 0.01 -0.26 -0.04 2.10 1.83