============================================================================= 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 -6.739 48.558 0.983 -99.200 -91.000 HIS 6 0.900 -5.800 46.237 -3.104 -99.200 -91.000 HIS 7 0.900 -13.988 43.838 -5.611 -99.200 -91.000 HIS 8 0.900 -7.035 39.863 -3.246 -99.200 -91.000 HIS 9 0.900 -10.062 35.482 -11.682 -99.200 -91.000 HIS 10 0.900 -12.621 36.072 -4.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB19 MET 1 HA -0.01 -0.00 0.17 -0.75 4.52 3.92 1d7qB19 MET 1 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 1d7qB19 MET 1 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 1d7qB19 MET 1 HG2 -0.01 0.01 -0.09 -0.04 2.63 2.51 1d7qB19 MET 1 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1d7qB19 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1d7qB19 ARG 2 H -0.01 0.21 0.07 -0.55 8.46 8.18 1d7qB19 ARG 2 HA -0.01 0.05 0.41 -0.75 4.34 4.04 1d7qB19 ARG 2 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 1d7qB19 ARG 2 HB3 -0.01 0.08 -0.06 -0.04 1.80 1.77 1d7qB19 ARG 2 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1d7qB19 ARG 2 HG3 -0.00 0.02 0.08 -0.04 1.67 1.72 1d7qB19 ARG 2 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1d7qB19 ARG 2 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1d7qB19 GLY 3 H -0.02 0.04 -0.28 -0.55 8.43 7.62 1d7qB19 GLY 3 HA2 -0.02 -0.05 0.26 -0.51 4.01 3.69 1d7qB19 GLY 3 HA3 -0.02 0.23 0.83 -0.51 4.01 4.55 1d7qB19 SER 4 H -0.05 0.19 0.02 -0.55 8.46 8.08 1d7qB19 SER 4 HA -0.08 0.14 0.73 -0.75 4.49 4.53 1d7qB19 SER 4 HB2 -0.07 0.02 -0.00 -0.04 3.95 3.87 1d7qB19 SER 4 HB3 -0.05 0.09 -0.09 -0.04 3.93 3.84 1d7qB19 HIS 5 H -0.08 0.19 0.03 -0.55 8.41 8.00 1d7qB19 HIS 5 HA -0.22 0.10 0.48 -0.75 4.63 4.24 1d7qB19 HIS 5 HB2 -0.19 -0.01 -0.40 -0.04 3.26 2.62 1d7qB19 HIS 5 HB3 -0.53 -0.02 -0.03 -0.04 3.20 2.58 1d7qB19 HIS 5 HD2 -0.27 -0.02 0.10 -0.04 6.97 6.73 1d7qB19 HIS 5 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67 1d7qB19 HIS 6 H -0.13 0.18 0.17 -0.55 8.41 8.08 1d7qB19 HIS 6 HA -0.02 0.22 0.82 -0.75 4.63 4.90 1d7qB19 HIS 6 HB2 -0.37 -0.02 -0.04 -0.04 3.26 2.80 1d7qB19 HIS 6 HB3 -0.18 0.00 0.02 -0.04 3.20 3.00 1d7qB19 HIS 6 HD2 -0.02 0.08 0.04 -0.04 6.97 7.02 1d7qB19 HIS 6 HE1 -0.32 0.01 -0.06 -0.04 7.75 7.33 1d7qB19 HIS 7 H 0.11 0.19 0.06 -0.55 8.41 8.22 1d7qB19 HIS 7 HA -0.01 0.19 0.96 -0.75 4.63 5.03 1d7qB19 HIS 7 HB2 0.00 -0.05 0.16 -0.04 3.26 3.33 1d7qB19 HIS 7 HB3 0.00 0.09 0.15 -0.04 3.20 3.40 1d7qB19 HIS 7 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 1d7qB19 HIS 7 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 1d7qB19 HIS 8 H -0.18 0.16 -0.06 -0.55 8.41 7.79 1d7qB19 HIS 8 HA 0.12 0.06 0.35 -0.75 4.63 4.40 1d7qB19 HIS 8 HB2 0.06 0.05 -0.04 -0.04 3.26 3.29 1d7qB19 HIS 8 HB3 0.10 -0.04 0.11 -0.04 3.20 3.34 1d7qB19 HIS 8 HD2 0.04 0.01 -0.03 -0.04 6.97 6.94 1d7qB19 HIS 8 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1d7qB19 HIS 9 H 0.34 0.12 0.12 -0.55 8.41 8.45 1d7qB19 HIS 9 HA 0.11 0.19 0.87 -0.75 4.63 5.04 1d7qB19 HIS 9 HB2 0.09 0.00 0.07 -0.04 3.26 3.38 1d7qB19 HIS 9 HB3 0.08 -0.01 0.14 -0.04 3.20 3.37 1d7qB19 HIS 9 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 1d7qB19 HIS 9 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.62 1d7qB19 HIS 10 H -0.16 0.27 0.02 -0.55 8.41 7.99 1d7qB19 HIS 10 HA 0.14 0.08 0.66 -0.75 4.63 4.75 1d7qB19 HIS 10 HB2 0.06 0.04 -0.08 -0.04 3.26 3.24 1d7qB19 HIS 10 HB3 0.08 0.07 -0.14 -0.04 3.20 3.16 1d7qB19 HIS 10 HD2 0.04 0.01 -0.05 -0.04 6.97 6.93 1d7qB19 HIS 10 HE1 0.07 0.02 -0.09 -0.04 7.75 7.70 1d7qB19 THR 11 H 0.14 0.16 0.09 -0.55 8.28 8.12 1d7qB19 THR 11 HA -0.01 0.13 0.80 -0.75 4.39 4.55 1d7qB19 THR 11 HB 0.07 0.01 0.13 -0.04 4.32 4.48 1d7qB19 THR 11 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1d7qB19 ASP 12 H 0.01 0.16 0.04 -0.55 8.40 8.07 1d7qB19 ASP 12 HA 0.04 0.17 0.78 -0.75 4.63 4.85 1d7qB19 ASP 12 HB2 0.04 0.05 0.09 -0.04 2.71 2.85 1d7qB19 ASP 12 HB3 0.07 0.03 -0.13 -0.04 2.70 2.63 1d7qB19 PRO 13 HA 0.01 0.08 0.40 -0.51 4.44 4.42 1d7qB19 PRO 13 HB2 0.01 -0.01 0.06 -0.04 2.28 2.31 1d7qB19 PRO 13 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1d7qB19 PRO 13 HG2 0.01 0.04 -0.05 -0.04 2.03 1.99 1d7qB19 PRO 13 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1d7qB19 PRO 13 HD2 0.02 0.17 0.07 -0.04 3.68 3.90 1d7qB19 PRO 13 HD3 0.02 0.06 -0.10 -0.04 3.65 3.58 1d7qB19 MET 14 H 0.01 0.15 0.06 -0.55 8.47 8.14 1d7qB19 MET 14 HA 0.01 0.29 0.73 -0.75 4.52 4.80 1d7qB19 MET 14 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1d7qB19 MET 14 HB3 0.01 0.00 0.07 -0.04 2.03 2.07 1d7qB19 MET 14 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.57 1d7qB19 MET 14 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1d7qB19 MET 14 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.04