============================================================================= 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 -56.414 26.423 -59.206 -99.200 -91.000 HIS 6 0.900 -52.183 20.829 -61.628 -99.200 -91.000 HIS 7 0.900 -55.196 18.228 -57.144 -99.200 -91.000 HIS 8 0.900 -51.471 23.119 -52.226 -99.200 -91.000 HIS 9 0.900 -49.397 15.499 -58.212 -99.200 -91.000 HIS 10 0.900 -45.300 21.102 -53.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB12 MET 1 HA 0.01 -0.02 0.19 -0.75 4.52 3.95 1d7qB12 MET 1 HB2 0.02 -0.07 -0.06 -0.04 2.15 2.00 1d7qB12 MET 1 HB3 0.01 0.02 -0.04 -0.04 2.03 1.99 1d7qB12 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 1d7qB12 MET 1 HG3 0.01 -0.02 0.02 -0.04 2.56 2.54 1d7qB12 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 1d7qB12 ARG 2 H 0.02 0.17 0.03 -0.55 8.46 8.12 1d7qB12 ARG 2 HA 0.02 -0.08 0.38 -0.75 4.34 3.91 1d7qB12 ARG 2 HB2 0.01 -0.03 -0.08 -0.04 1.90 1.76 1d7qB12 ARG 2 HB3 0.01 0.24 0.06 -0.04 1.80 2.08 1d7qB12 ARG 2 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1d7qB12 ARG 2 HG3 0.01 0.02 -0.17 -0.04 1.67 1.49 1d7qB12 ARG 2 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1d7qB12 ARG 2 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1d7qB12 GLY 3 H 0.04 0.12 -0.07 -0.55 8.43 7.98 1d7qB12 GLY 3 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 1d7qB12 GLY 3 HA3 0.03 0.17 0.56 -0.51 4.01 4.26 1d7qB12 SER 4 H 0.04 0.16 -0.02 -0.55 8.46 8.10 1d7qB12 SER 4 HA 0.11 0.12 0.78 -0.75 4.49 4.74 1d7qB12 SER 4 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1d7qB12 SER 4 HB3 0.03 0.07 0.03 -0.04 3.93 4.02 1d7qB12 HIS 5 H 0.24 0.12 0.11 -0.55 8.41 8.34 1d7qB12 HIS 5 HA 0.04 0.18 0.77 -0.75 4.63 4.86 1d7qB12 HIS 5 HB2 0.03 -0.09 0.18 -0.04 3.26 3.34 1d7qB12 HIS 5 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 1d7qB12 HIS 5 HD2 0.05 -0.09 0.06 -0.04 6.97 6.94 1d7qB12 HIS 5 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66 1d7qB12 HIS 6 H 0.20 0.07 0.12 -0.55 8.41 8.25 1d7qB12 HIS 6 HA -0.22 0.01 0.38 -0.75 4.63 4.04 1d7qB12 HIS 6 HB2 0.00 -0.05 0.16 -0.04 3.26 3.34 1d7qB12 HIS 6 HB3 -0.08 0.02 0.01 -0.04 3.20 3.10 1d7qB12 HIS 6 HD2 -0.26 -0.03 0.05 -0.04 6.97 6.69 1d7qB12 HIS 6 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 1d7qB12 HIS 7 H -0.86 0.08 0.15 -0.55 8.41 7.23 1d7qB12 HIS 7 HA -0.34 0.18 0.81 -0.75 4.63 4.53 1d7qB12 HIS 7 HB2 -0.08 -0.10 0.17 -0.04 3.26 3.22 1d7qB12 HIS 7 HB3 -0.13 0.06 0.05 -0.04 3.20 3.13 1d7qB12 HIS 7 HD2 -0.18 0.27 -0.11 -0.04 6.97 6.91 1d7qB12 HIS 7 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 1d7qB12 HIS 8 H 0.04 0.10 0.13 -0.55 8.41 8.13 1d7qB12 HIS 8 HA -0.03 0.02 0.39 -0.75 4.63 4.26 1d7qB12 HIS 8 HB2 -0.05 0.01 0.12 -0.04 3.26 3.30 1d7qB12 HIS 8 HB3 -0.16 -0.02 0.05 -0.04 3.20 3.03 1d7qB12 HIS 8 HD2 -0.01 -0.01 0.10 -0.04 6.97 7.01 1d7qB12 HIS 8 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 1d7qB12 HIS 9 H 0.06 0.10 0.04 -0.55 8.41 8.07 1d7qB12 HIS 9 HA -0.07 0.07 0.45 -0.75 4.63 4.32 1d7qB12 HIS 9 HB2 -0.23 0.12 -0.42 -0.04 3.26 2.69 1d7qB12 HIS 9 HB3 -0.14 -0.03 0.13 -0.04 3.20 3.11 1d7qB12 HIS 9 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 1d7qB12 HIS 9 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 1d7qB12 HIS 10 H -0.19 0.12 0.07 -0.55 8.41 7.87 1d7qB12 HIS 10 HA -0.03 0.06 0.54 -0.75 4.63 4.45 1d7qB12 HIS 10 HB2 -0.01 0.02 0.15 -0.04 3.26 3.38 1d7qB12 HIS 10 HB3 -0.01 0.03 0.03 -0.04 3.20 3.21 1d7qB12 HIS 10 HD2 0.02 0.03 0.02 -0.04 6.97 6.99 1d7qB12 HIS 10 HE1 0.12 0.02 -0.01 -0.04 7.75 7.83 1d7qB12 THR 11 H 0.01 0.19 0.11 -0.55 8.28 8.05 1d7qB12 THR 11 HA -0.05 0.13 0.75 -0.75 4.39 4.47 1d7qB12 THR 11 HB -0.07 -0.02 0.08 -0.04 4.32 4.27 1d7qB12 THR 11 HG23 -0.29 0.03 -0.10 -0.04 1.22 0.82 1d7qB12 ASP 12 H -0.01 0.16 -0.03 -0.55 8.40 7.98 1d7qB12 ASP 12 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1d7qB12 ASP 12 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.73 1d7qB12 ASP 12 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 1d7qB12 PRO 13 HA -0.01 0.04 0.35 -0.51 4.44 4.31 1d7qB12 PRO 13 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 1d7qB12 PRO 13 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1d7qB12 PRO 13 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1d7qB12 PRO 13 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1d7qB12 PRO 13 HD2 -0.01 0.06 0.30 -0.04 3.68 4.00 1d7qB12 PRO 13 HD3 -0.01 0.33 0.13 -0.04 3.65 4.06 1d7qB12 MET 14 H -0.00 0.09 0.06 -0.55 8.47 8.07 1d7qB12 MET 14 HA -0.00 0.02 0.20 -0.75 4.52 3.99 1d7qB12 MET 14 HB2 -0.00 0.24 0.08 -0.04 2.15 2.43 1d7qB12 MET 14 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.03 1d7qB12 MET 14 HG2 -0.00 0.01 -0.06 -0.04 2.63 2.53 1d7qB12 MET 14 HG3 -0.00 -0.07 -0.14 -0.04 2.56 2.31 1d7qB12 MET 14 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.01