============================================================================= 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 -55.474 25.846 -8.940 -99.200 -91.000 HIS 6 0.900 -52.721 20.116 -14.394 -99.200 -91.000 HIS 7 0.900 -53.467 29.622 -12.135 -99.200 -91.000 HIS 8 0.900 -48.842 30.401 -14.451 -99.200 -91.000 HIS 9 0.900 -43.710 27.068 -12.156 -99.200 -91.000 HIS 10 0.900 -47.161 23.009 -5.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB10 MET 1 HA -0.01 -0.04 0.12 -0.75 4.52 3.84 1d7qB10 MET 1 HB2 -0.01 -0.19 0.00 -0.04 2.15 1.92 1d7qB10 MET 1 HB3 -0.01 0.03 0.01 -0.04 2.03 2.01 1d7qB10 MET 1 HG2 -0.01 0.06 -0.38 -0.04 2.63 2.26 1d7qB10 MET 1 HG3 -0.01 -0.05 -0.16 -0.04 2.56 2.30 1d7qB10 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1d7qB10 ARG 2 H -0.00 0.00 0.01 -0.55 8.46 7.91 1d7qB10 ARG 2 HA -0.00 0.27 0.95 -0.75 4.34 4.81 1d7qB10 ARG 2 HB2 0.01 0.03 -0.03 -0.04 1.90 1.86 1d7qB10 ARG 2 HB3 0.01 -0.11 0.15 -0.04 1.80 1.81 1d7qB10 ARG 2 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 1d7qB10 ARG 2 HG3 0.02 0.00 -0.19 -0.04 1.67 1.46 1d7qB10 ARG 2 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 1d7qB10 ARG 2 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1d7qB10 GLY 3 H 0.01 0.11 0.05 -0.55 8.43 8.06 1d7qB10 GLY 3 HA2 0.08 0.16 0.77 -0.51 4.01 4.51 1d7qB10 GLY 3 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 1d7qB10 SER 4 H 0.09 0.22 -0.08 -0.55 8.46 8.14 1d7qB10 SER 4 HA -0.07 0.18 0.67 -0.75 4.49 4.51 1d7qB10 SER 4 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 1d7qB10 SER 4 HB3 -0.05 0.03 0.11 -0.04 3.93 3.97 1d7qB10 HIS 5 H 0.16 0.16 -0.01 -0.55 8.41 8.18 1d7qB10 HIS 5 HA -0.05 0.20 0.94 -0.75 4.63 4.97 1d7qB10 HIS 5 HB2 -0.04 0.06 0.07 -0.04 3.26 3.31 1d7qB10 HIS 5 HB3 -0.04 -0.01 -0.05 -0.04 3.20 3.05 1d7qB10 HIS 5 HD2 -0.02 -0.16 0.01 -0.04 6.97 6.76 1d7qB10 HIS 5 HE1 -0.47 0.00 -0.05 -0.04 7.75 7.19 1d7qB10 HIS 6 H 0.04 0.13 0.12 -0.55 8.41 8.16 1d7qB10 HIS 6 HA -0.03 -0.00 0.40 -0.75 4.63 4.24 1d7qB10 HIS 6 HB2 0.02 0.01 0.10 -0.04 3.26 3.36 1d7qB10 HIS 6 HB3 0.01 0.05 -0.05 -0.04 3.20 3.16 1d7qB10 HIS 6 HD2 -0.01 -0.03 -0.21 -0.04 6.97 6.68 1d7qB10 HIS 6 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1d7qB10 HIS 7 H 0.06 0.02 0.05 -0.55 8.41 7.99 1d7qB10 HIS 7 HA -0.08 0.12 0.50 -0.75 4.63 4.42 1d7qB10 HIS 7 HB2 -0.24 0.10 -0.45 -0.04 3.26 2.63 1d7qB10 HIS 7 HB3 0.07 -0.06 -0.02 -0.04 3.20 3.15 1d7qB10 HIS 7 HD2 0.01 0.01 0.12 -0.04 6.97 7.06 1d7qB10 HIS 7 HE1 0.15 -0.01 -0.01 -0.04 7.75 7.83 1d7qB10 HIS 8 H 0.15 0.04 0.08 -0.55 8.41 8.13 1d7qB10 HIS 8 HA 0.00 0.20 0.77 -0.75 4.63 4.85 1d7qB10 HIS 8 HB2 0.15 -0.05 0.11 -0.04 3.26 3.43 1d7qB10 HIS 8 HB3 0.17 0.03 0.03 -0.04 3.20 3.39 1d7qB10 HIS 8 HD2 -0.31 -0.06 -0.21 -0.04 6.97 6.33 1d7qB10 HIS 8 HE1 -0.10 -0.02 0.01 -0.04 7.75 7.60 1d7qB10 HIS 9 H 0.30 0.24 0.18 -0.55 8.41 8.58 1d7qB10 HIS 9 HA 0.03 0.03 0.40 -0.75 4.63 4.33 1d7qB10 HIS 9 HB2 0.01 -0.10 -0.07 -0.04 3.26 3.06 1d7qB10 HIS 9 HB3 0.02 0.30 -0.08 -0.04 3.20 3.39 1d7qB10 HIS 9 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.76 1d7qB10 HIS 9 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.64 1d7qB10 HIS 10 H 0.11 0.02 0.09 -0.55 8.41 8.08 1d7qB10 HIS 10 HA -0.15 0.27 0.98 -0.75 4.63 4.97 1d7qB10 HIS 10 HB2 -0.02 -0.02 -0.07 -0.04 3.26 3.11 1d7qB10 HIS 10 HB3 -0.01 -0.06 0.10 -0.04 3.20 3.19 1d7qB10 HIS 10 HD2 -0.01 -0.00 -0.11 -0.04 6.97 6.80 1d7qB10 HIS 10 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 1d7qB10 THR 11 H 0.12 0.07 0.11 -0.55 8.28 8.03 1d7qB10 THR 11 HA 0.02 0.22 0.74 -0.75 4.39 4.62 1d7qB10 THR 11 HB 0.05 0.03 0.24 -0.04 4.32 4.61 1d7qB10 THR 11 HG23 0.04 0.05 -0.03 -0.04 1.22 1.25 1d7qB10 ASP 12 H 0.07 -0.03 -0.07 -0.55 8.40 7.82 1d7qB10 ASP 12 HA 0.03 0.23 0.70 -0.75 4.63 4.84 1d7qB10 ASP 12 HB2 0.04 -0.16 0.05 -0.04 2.71 2.59 1d7qB10 ASP 12 HB3 0.02 0.05 0.21 -0.04 2.70 2.94 1d7qB10 PRO 13 HA 0.05 0.10 0.44 -0.51 4.44 4.53 1d7qB10 PRO 13 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 1d7qB10 PRO 13 HB3 0.18 0.02 0.02 -0.04 2.02 2.20 1d7qB10 PRO 13 HG2 0.04 0.06 -0.08 -0.04 2.03 2.00 1d7qB10 PRO 13 HG3 0.07 0.07 -0.05 -0.04 2.03 2.08 1d7qB10 PRO 13 HD2 0.04 0.20 -0.11 -0.04 3.68 3.76 1d7qB10 PRO 13 HD3 0.06 -0.04 -0.11 -0.04 3.65 3.52 1d7qB10 MET 14 H -0.01 0.23 0.05 -0.55 8.47 8.20 1d7qB10 MET 14 HA -0.00 0.16 0.34 -0.75 4.52 4.27 1d7qB10 MET 14 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 1d7qB10 MET 14 HB3 -0.00 0.16 -0.08 -0.04 2.03 2.07 1d7qB10 MET 14 HG2 -0.01 0.04 -0.08 -0.04 2.63 2.54 1d7qB10 MET 14 HG3 -0.01 -0.08 -0.16 -0.04 2.56 2.27 1d7qB10 MET 14 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04