============================================================================= 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 20.062 30.771 -61.063 -99.200 -91.000 HIS 6 0.900 23.018 35.662 -59.790 -99.200 -91.000 HIS 7 0.900 17.346 39.052 -58.393 -99.200 -91.000 HIS 8 0.900 15.706 31.128 -52.697 -99.200 -91.000 HIS 9 0.900 10.212 37.193 -57.497 -99.200 -91.000 HIS 10 0.900 7.536 36.802 -52.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB14 MET 1 HA 0.01 0.01 0.18 -0.75 4.52 3.97 1d7qB14 MET 1 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 1d7qB14 MET 1 HB3 0.01 0.03 -0.06 -0.04 2.03 1.96 1d7qB14 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 1d7qB14 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 1d7qB14 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1d7qB14 ARG 2 H 0.02 0.16 0.05 -0.55 8.46 8.13 1d7qB14 ARG 2 HA 0.03 0.07 0.39 -0.75 4.34 4.07 1d7qB14 ARG 2 HB2 0.03 0.03 0.08 -0.04 1.90 2.00 1d7qB14 ARG 2 HB3 0.05 -0.08 -0.09 -0.04 1.80 1.64 1d7qB14 ARG 2 HG2 0.10 -0.02 0.00 -0.04 1.67 1.72 1d7qB14 ARG 2 HG3 0.05 0.03 0.05 -0.04 1.67 1.76 1d7qB14 ARG 2 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 1d7qB14 ARG 2 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1d7qB14 GLY 3 H 0.02 0.17 -0.38 -0.55 8.43 7.70 1d7qB14 GLY 3 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 1d7qB14 GLY 3 HA3 0.01 0.10 0.76 -0.51 4.01 4.37 1d7qB14 SER 4 H 0.03 0.01 -0.13 -0.55 8.46 7.82 1d7qB14 SER 4 HA 0.06 0.21 0.69 -0.75 4.49 4.70 1d7qB14 SER 4 HB2 0.08 0.12 -0.14 -0.04 3.95 3.98 1d7qB14 SER 4 HB3 0.14 -0.13 -0.04 -0.04 3.93 3.86 1d7qB14 HIS 5 H 0.13 0.12 -0.04 -0.55 8.41 8.07 1d7qB14 HIS 5 HA -0.32 0.14 0.51 -0.75 4.63 4.21 1d7qB14 HIS 5 HB2 -0.02 0.00 -0.29 -0.04 3.26 2.91 1d7qB14 HIS 5 HB3 -0.01 0.09 0.19 -0.04 3.20 3.43 1d7qB14 HIS 5 HD2 -0.09 0.16 0.16 -0.04 6.97 7.15 1d7qB14 HIS 5 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 1d7qB14 HIS 6 H -0.04 0.03 -0.02 -0.55 8.41 7.85 1d7qB14 HIS 6 HA 0.05 0.04 0.38 -0.75 4.63 4.35 1d7qB14 HIS 6 HB2 0.20 0.15 0.33 -0.04 3.26 3.90 1d7qB14 HIS 6 HB3 0.18 -0.01 0.06 -0.04 3.20 3.39 1d7qB14 HIS 6 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1d7qB14 HIS 6 HE1 -0.13 0.02 -0.05 -0.04 7.75 7.55 1d7qB14 HIS 7 H 0.37 0.77 0.30 -0.55 8.41 9.30 1d7qB14 HIS 7 HA 0.10 0.09 0.90 -0.75 4.63 4.97 1d7qB14 HIS 7 HB2 0.12 0.09 0.11 -0.04 3.26 3.54 1d7qB14 HIS 7 HB3 0.11 -0.05 -0.00 -0.04 3.20 3.21 1d7qB14 HIS 7 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 1d7qB14 HIS 7 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1d7qB14 HIS 8 H 0.16 0.01 0.16 -0.55 8.41 8.19 1d7qB14 HIS 8 HA 0.09 0.23 0.86 -0.75 4.63 5.05 1d7qB14 HIS 8 HB2 0.03 -0.06 -0.03 -0.04 3.26 3.16 1d7qB14 HIS 8 HB3 0.04 0.05 -0.10 -0.04 3.20 3.14 1d7qB14 HIS 8 HD2 0.05 -0.08 -0.18 -0.04 6.97 6.72 1d7qB14 HIS 8 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1d7qB14 HIS 9 H 0.09 -0.13 0.12 -0.55 8.41 7.94 1d7qB14 HIS 9 HA -0.18 -0.08 0.39 -0.75 4.63 4.00 1d7qB14 HIS 9 HB2 -0.04 -0.03 -0.45 -0.04 3.26 2.71 1d7qB14 HIS 9 HB3 -0.12 0.11 0.24 -0.04 3.20 3.39 1d7qB14 HIS 9 HD2 -0.54 0.01 -0.08 -0.04 6.97 6.32 1d7qB14 HIS 9 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1d7qB14 HIS 10 H 0.04 -0.04 0.06 -0.55 8.41 7.93 1d7qB14 HIS 10 HA 0.06 -0.03 0.28 -0.75 4.63 4.18 1d7qB14 HIS 10 HB2 0.09 0.28 -0.06 -0.04 3.26 3.53 1d7qB14 HIS 10 HB3 0.06 -0.12 0.10 -0.04 3.20 3.20 1d7qB14 HIS 10 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 1d7qB14 HIS 10 HE1 0.10 0.02 -0.04 -0.04 7.75 7.79 1d7qB14 THR 11 H 0.17 0.06 -0.02 -0.55 8.28 7.94 1d7qB14 THR 11 HA 0.09 0.19 0.39 -0.75 4.39 4.31 1d7qB14 THR 11 HB 0.10 -0.08 0.02 -0.04 4.32 4.33 1d7qB14 THR 11 HG23 0.22 0.07 0.03 -0.04 1.22 1.50 1d7qB14 ASP 12 H 0.07 0.07 0.07 -0.55 8.40 8.06 1d7qB14 ASP 12 HA 0.03 0.00 0.37 -0.75 4.63 4.28 1d7qB14 ASP 12 HB2 0.04 0.15 -0.22 -0.04 2.71 2.63 1d7qB14 ASP 12 HB3 0.02 0.04 0.13 -0.04 2.70 2.84 1d7qB14 PRO 13 HA 0.03 0.12 0.31 -0.51 4.44 4.39 1d7qB14 PRO 13 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 1d7qB14 PRO 13 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1d7qB14 PRO 13 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 1d7qB14 PRO 13 HG3 0.04 0.07 0.01 -0.04 2.03 2.11 1d7qB14 PRO 13 HD2 0.02 0.09 0.16 -0.04 3.68 3.92 1d7qB14 PRO 13 HD3 0.04 -0.02 0.12 -0.04 3.65 3.75 1d7qB14 MET 14 H 0.02 0.08 -0.25 -0.55 8.47 7.76 1d7qB14 MET 14 HA 0.01 0.27 0.68 -0.75 4.52 4.73 1d7qB14 MET 14 HB2 0.01 -0.00 -0.07 -0.04 2.15 2.05 1d7qB14 MET 14 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 1d7qB14 MET 14 HG2 0.01 0.04 0.04 -0.04 2.63 2.68 1d7qB14 MET 14 HG3 0.01 0.00 -0.00 -0.04 2.56 2.53 1d7qB14 MET 14 HE3 0.00 0.00 0.01 -0.04 2.10 2.07