============================================================================= 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 -26.659 20.314 -54.583 -99.200 -91.000 HIS 6 0.900 -18.501 24.121 -55.873 -99.200 -91.000 HIS 7 0.900 -20.376 21.199 -50.321 -99.200 -91.000 HIS 8 0.900 -23.624 30.445 -53.446 -99.200 -91.000 HIS 9 0.900 -20.346 28.243 -45.585 -99.200 -91.000 HIS 10 0.900 -24.317 34.396 -48.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB8 MET 1 HA -0.04 -0.01 0.18 -0.75 4.52 3.91 1d7qB8 MET 1 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1d7qB8 MET 1 HB3 -0.10 -0.08 -0.00 -0.04 2.03 1.81 1d7qB8 MET 1 HG2 -0.04 0.06 -0.26 -0.04 2.63 2.35 1d7qB8 MET 1 HG3 -0.03 -0.00 -0.01 -0.04 2.56 2.48 1d7qB8 MET 1 HE3 -0.03 0.03 0.02 -0.04 2.10 2.09 1d7qB8 ARG 2 H -0.12 0.14 0.07 -0.55 8.46 7.99 1d7qB8 ARG 2 HA -0.07 -0.08 0.38 -0.75 4.34 3.82 1d7qB8 ARG 2 HB2 -0.02 0.22 0.20 -0.04 1.90 2.26 1d7qB8 ARG 2 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 1d7qB8 ARG 2 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.57 1d7qB8 ARG 2 HG3 -0.04 0.01 -0.11 -0.04 1.67 1.48 1d7qB8 ARG 2 HD2 -0.02 0.03 -0.19 -0.04 3.22 3.00 1d7qB8 ARG 2 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1d7qB8 GLY 3 H -0.09 0.03 -0.01 -0.55 8.43 7.81 1d7qB8 GLY 3 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1d7qB8 GLY 3 HA3 -0.01 0.28 0.73 -0.51 4.01 4.51 1d7qB8 SER 4 H 0.03 0.15 0.07 -0.55 8.46 8.16 1d7qB8 SER 4 HA 0.04 0.02 0.41 -0.75 4.49 4.21 1d7qB8 SER 4 HB2 0.03 0.08 0.23 -0.04 3.95 4.25 1d7qB8 SER 4 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 1d7qB8 HIS 5 H 0.02 0.70 0.14 -0.55 8.41 8.72 1d7qB8 HIS 5 HA 0.05 -0.03 0.36 -0.75 4.63 4.26 1d7qB8 HIS 5 HB2 0.03 -0.07 -0.59 -0.04 3.26 2.60 1d7qB8 HIS 5 HB3 0.03 0.03 0.00 -0.04 3.20 3.23 1d7qB8 HIS 5 HD2 0.03 -0.03 -0.08 -0.04 6.97 6.85 1d7qB8 HIS 5 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 1d7qB8 HIS 6 H 0.30 0.17 0.11 -0.55 8.41 8.44 1d7qB8 HIS 6 HA -0.12 0.19 0.88 -0.75 4.63 4.83 1d7qB8 HIS 6 HB2 0.02 -0.01 -0.16 -0.04 3.26 3.07 1d7qB8 HIS 6 HB3 0.07 -0.01 -0.03 -0.04 3.20 3.19 1d7qB8 HIS 6 HD2 0.01 0.13 -0.23 -0.04 6.97 6.84 1d7qB8 HIS 6 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1d7qB8 HIS 7 H -0.63 0.18 0.08 -0.55 8.41 7.48 1d7qB8 HIS 7 HA 0.05 0.02 0.40 -0.75 4.63 4.36 1d7qB8 HIS 7 HB2 -0.09 0.00 0.16 -0.04 3.26 3.29 1d7qB8 HIS 7 HB3 -0.07 0.03 -0.01 -0.04 3.20 3.11 1d7qB8 HIS 7 HD2 -0.13 0.01 0.03 -0.04 6.97 6.83 1d7qB8 HIS 7 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.60 1d7qB8 HIS 8 H 0.30 0.16 0.23 -0.55 8.41 8.56 1d7qB8 HIS 8 HA 0.19 0.13 0.71 -0.75 4.63 4.91 1d7qB8 HIS 8 HB2 0.15 0.08 0.14 -0.04 3.26 3.59 1d7qB8 HIS 8 HB3 0.13 -0.03 0.22 -0.04 3.20 3.48 1d7qB8 HIS 8 HD2 0.08 0.01 -0.02 -0.04 6.97 6.99 1d7qB8 HIS 8 HE1 0.11 -0.03 -0.07 -0.04 7.75 7.71 1d7qB8 HIS 9 H 0.12 0.30 0.11 -0.55 8.41 8.38 1d7qB8 HIS 9 HA 0.07 0.14 0.89 -0.75 4.63 4.97 1d7qB8 HIS 9 HB2 0.05 0.00 -0.04 -0.04 3.26 3.23 1d7qB8 HIS 9 HB3 0.04 0.07 -0.12 -0.04 3.20 3.14 1d7qB8 HIS 9 HD2 0.02 0.04 -0.08 -0.04 6.97 6.89 1d7qB8 HIS 9 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1d7qB8 HIS 10 H -0.07 0.14 0.12 -0.55 8.41 8.06 1d7qB8 HIS 10 HA -0.00 0.01 0.44 -0.75 4.63 4.32 1d7qB8 HIS 10 HB2 -0.10 0.04 0.18 -0.04 3.26 3.33 1d7qB8 HIS 10 HB3 -0.04 -0.05 0.02 -0.04 3.20 3.10 1d7qB8 HIS 10 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 1d7qB8 HIS 10 HE1 0.09 0.02 -0.02 -0.04 7.75 7.79 1d7qB8 THR 11 H -0.01 0.12 0.21 -0.55 8.28 8.05 1d7qB8 THR 11 HA 0.03 0.15 0.42 -0.75 4.39 4.23 1d7qB8 THR 11 HB 0.00 0.00 0.12 -0.04 4.32 4.40 1d7qB8 THR 11 HG23 -0.01 0.03 0.06 -0.04 1.22 1.27 1d7qB8 ASP 12 H -0.00 -0.09 -0.47 -0.55 8.40 7.29 1d7qB8 ASP 12 HA -0.01 0.04 0.34 -0.75 4.63 4.25 1d7qB8 ASP 12 HB2 -0.04 -0.07 0.05 -0.04 2.71 2.61 1d7qB8 ASP 12 HB3 0.03 0.00 0.02 -0.04 2.70 2.71 1d7qB8 PRO 13 HA 0.01 0.07 0.35 -0.51 4.44 4.37 1d7qB8 PRO 13 HB2 0.00 -0.09 0.12 -0.04 2.28 2.27 1d7qB8 PRO 13 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1d7qB8 PRO 13 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 1d7qB8 PRO 13 HG3 0.00 0.08 0.14 -0.04 2.03 2.21 1d7qB8 PRO 13 HD2 -0.00 0.02 0.20 -0.04 3.68 3.85 1d7qB8 PRO 13 HD3 -0.00 0.29 0.30 -0.04 3.65 4.20 1d7qB8 MET 14 H 0.00 0.13 -0.14 -0.55 8.47 7.91 1d7qB8 MET 14 HA 0.01 0.29 0.72 -0.75 4.52 4.79 1d7qB8 MET 14 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 1d7qB8 MET 14 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1d7qB8 MET 14 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1d7qB8 MET 14 HG3 0.01 0.12 -0.07 -0.04 2.56 2.58 1d7qB8 MET 14 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04