============================================================================= 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 -52.400 31.534 -1.331 -99.200 -91.000 HIS 6 0.900 -54.671 28.132 4.019 -99.200 -91.000 HIS 7 0.900 -49.450 25.157 3.264 -99.200 -91.000 HIS 8 0.900 -44.391 30.910 -0.793 -99.200 -91.000 HIS 9 0.900 -43.734 25.345 -2.194 -99.200 -91.000 HIS 10 0.900 -37.052 24.183 -0.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB1 MET 1 HA 0.06 -0.06 0.13 -0.75 4.52 3.89 1d7qB1 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 1d7qB1 MET 1 HB3 0.02 0.01 -0.12 -0.04 2.03 1.90 1d7qB1 MET 1 HG2 0.02 0.01 -0.03 -0.04 2.63 2.59 1d7qB1 MET 1 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.54 1d7qB1 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 1d7qB1 ARG 2 H 0.01 0.27 0.02 -0.55 8.46 8.22 1d7qB1 ARG 2 HA 0.03 0.11 0.93 -0.75 4.34 4.66 1d7qB1 ARG 2 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 1d7qB1 ARG 2 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1d7qB1 ARG 2 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.61 1d7qB1 ARG 2 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1d7qB1 ARG 2 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1d7qB1 ARG 2 HD3 0.02 0.10 -0.52 -0.04 3.22 2.78 1d7qB1 GLY 3 H 0.04 0.11 0.01 -0.55 8.43 8.05 1d7qB1 GLY 3 HA2 0.04 -0.06 0.33 -0.51 4.01 3.81 1d7qB1 GLY 3 HA3 0.02 0.17 0.60 -0.51 4.01 4.29 1d7qB1 SER 4 H 0.07 0.01 -0.08 -0.55 8.46 7.91 1d7qB1 SER 4 HA 0.06 0.14 0.42 -0.75 4.49 4.36 1d7qB1 SER 4 HB2 0.07 -0.05 -0.50 -0.04 3.95 3.44 1d7qB1 SER 4 HB3 0.18 -0.01 -0.09 -0.04 3.93 3.97 1d7qB1 HIS 5 H 0.18 0.14 -0.18 -0.55 8.41 8.00 1d7qB1 HIS 5 HA 0.05 0.10 0.48 -0.75 4.63 4.50 1d7qB1 HIS 5 HB2 0.07 0.14 -0.29 -0.04 3.26 3.14 1d7qB1 HIS 5 HB3 0.05 -0.01 0.06 -0.04 3.20 3.26 1d7qB1 HIS 5 HD2 -0.00 0.06 0.07 -0.04 6.97 7.05 1d7qB1 HIS 5 HE1 -0.07 0.00 -0.02 -0.04 7.75 7.62 1d7qB1 HIS 6 H 0.07 0.12 0.01 -0.55 8.41 8.07 1d7qB1 HIS 6 HA -0.00 0.02 0.41 -0.75 4.63 4.31 1d7qB1 HIS 6 HB2 -0.25 0.02 -0.44 -0.04 3.26 2.55 1d7qB1 HIS 6 HB3 -0.00 0.09 0.19 -0.04 3.20 3.44 1d7qB1 HIS 6 HD2 -0.04 -0.04 0.06 -0.04 6.97 6.90 1d7qB1 HIS 6 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 1d7qB1 HIS 7 H -0.03 0.70 0.24 -0.55 8.41 8.77 1d7qB1 HIS 7 HA 0.09 0.03 0.50 -0.75 4.63 4.50 1d7qB1 HIS 7 HB2 0.05 0.06 0.07 -0.04 3.26 3.40 1d7qB1 HIS 7 HB3 -0.00 0.08 -0.11 -0.04 3.20 3.13 1d7qB1 HIS 7 HD2 -0.02 -0.06 -0.09 -0.04 6.97 6.75 1d7qB1 HIS 7 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 1d7qB1 HIS 8 H 0.23 0.09 -0.02 -0.55 8.41 8.17 1d7qB1 HIS 8 HA 0.09 0.14 0.49 -0.75 4.63 4.60 1d7qB1 HIS 8 HB2 0.04 -0.04 -0.01 -0.04 3.26 3.22 1d7qB1 HIS 8 HB3 0.02 0.03 -0.12 -0.04 3.20 3.09 1d7qB1 HIS 8 HD2 0.03 -0.08 -0.10 -0.04 6.97 6.78 1d7qB1 HIS 8 HE1 -0.12 0.04 0.01 -0.04 7.75 7.63 1d7qB1 HIS 9 H -0.06 0.24 0.07 -0.55 8.41 8.11 1d7qB1 HIS 9 HA 0.14 0.06 0.64 -0.75 4.63 4.72 1d7qB1 HIS 9 HB2 0.12 -0.02 0.01 -0.04 3.26 3.32 1d7qB1 HIS 9 HB3 0.09 0.13 -0.17 -0.04 3.20 3.21 1d7qB1 HIS 9 HD2 -0.18 0.03 -0.03 -0.04 6.97 6.75 1d7qB1 HIS 9 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1d7qB1 HIS 10 H 0.16 0.13 0.06 -0.55 8.41 8.22 1d7qB1 HIS 10 HA 0.05 -0.02 0.39 -0.75 4.63 4.29 1d7qB1 HIS 10 HB2 0.09 0.01 -0.39 -0.04 3.26 2.93 1d7qB1 HIS 10 HB3 0.01 0.04 0.24 -0.04 3.20 3.44 1d7qB1 HIS 10 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 1d7qB1 HIS 10 HE1 0.04 0.00 0.01 -0.04 7.75 7.76 1d7qB1 THR 11 H -0.02 0.11 -0.02 -0.55 8.28 7.80 1d7qB1 THR 11 HA 0.01 0.25 0.80 -0.75 4.39 4.70 1d7qB1 THR 11 HB -0.02 0.02 0.05 -0.04 4.32 4.32 1d7qB1 THR 11 HG23 -0.11 0.01 0.05 -0.04 1.22 1.12 1d7qB1 ASP 12 H -0.02 0.11 -0.25 -0.55 8.40 7.70 1d7qB1 ASP 12 HA -0.02 0.26 0.81 -0.75 4.63 4.92 1d7qB1 ASP 12 HB2 -0.03 0.05 -0.04 -0.04 2.71 2.65 1d7qB1 ASP 12 HB3 -0.04 0.06 -0.09 -0.04 2.70 2.59 1d7qB1 PRO 13 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1d7qB1 PRO 13 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1d7qB1 PRO 13 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1d7qB1 PRO 13 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 1d7qB1 PRO 13 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1d7qB1 PRO 13 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 1d7qB1 PRO 13 HD3 -0.00 0.13 -0.08 -0.04 3.65 3.66 1d7qB1 MET 14 H 0.03 0.24 0.16 -0.55 8.47 8.35 1d7qB1 MET 14 HA 0.01 0.20 0.55 -0.75 4.52 4.52 1d7qB1 MET 14 HB2 0.01 0.08 -0.09 -0.04 2.15 2.10 1d7qB1 MET 14 HB3 0.01 -0.02 0.04 -0.04 2.03 2.02 1d7qB1 MET 14 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1d7qB1 MET 14 HG3 -0.00 0.11 -0.32 -0.04 2.56 2.31 1d7qB1 MET 14 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04