============================================================================= 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 -6.378 -0.026 -65.202 -99.200 -91.000 HIS 6 0.900 0.125 6.448 -68.188 -99.200 -91.000 HIS 7 0.900 -5.920 10.455 -65.655 -99.200 -91.000 HIS 8 0.900 0.549 12.399 -60.906 -99.200 -91.000 HIS 9 0.900 -4.798 16.340 -62.494 -99.200 -91.000 HIS 10 0.900 0.136 13.663 -71.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB20 MET 1 HA -0.01 -0.05 0.21 -0.75 4.52 3.91 1d7qB20 MET 1 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1d7qB20 MET 1 HB3 -0.01 -0.02 0.15 -0.04 2.03 2.10 1d7qB20 MET 1 HG2 -0.03 0.07 -0.07 -0.04 2.63 2.56 1d7qB20 MET 1 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.49 1d7qB20 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 1d7qB20 ARG 2 H -0.00 0.05 0.09 -0.55 8.46 8.04 1d7qB20 ARG 2 HA -0.00 0.17 0.65 -0.75 4.34 4.40 1d7qB20 ARG 2 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 1d7qB20 ARG 2 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1d7qB20 ARG 2 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1d7qB20 ARG 2 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 1d7qB20 ARG 2 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 1d7qB20 ARG 2 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1d7qB20 GLY 3 H 0.02 0.07 0.06 -0.55 8.43 8.03 1d7qB20 GLY 3 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 1d7qB20 GLY 3 HA3 0.02 0.26 0.83 -0.51 4.01 4.62 1d7qB20 SER 4 H 0.13 0.19 0.09 -0.55 8.46 8.33 1d7qB20 SER 4 HA 0.09 0.20 0.91 -0.75 4.49 4.94 1d7qB20 SER 4 HB2 0.06 -0.01 0.15 -0.04 3.95 4.11 1d7qB20 SER 4 HB3 0.06 0.04 0.06 -0.04 3.93 4.05 1d7qB20 HIS 5 H 0.17 0.25 -0.09 -0.55 8.41 8.20 1d7qB20 HIS 5 HA 0.06 0.20 0.91 -0.75 4.63 5.04 1d7qB20 HIS 5 HB2 0.01 0.01 0.05 -0.04 3.26 3.30 1d7qB20 HIS 5 HB3 0.04 0.04 0.19 -0.04 3.20 3.43 1d7qB20 HIS 5 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 1d7qB20 HIS 5 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 1d7qB20 HIS 6 H 0.13 0.14 -0.25 -0.55 8.41 7.88 1d7qB20 HIS 6 HA 0.07 -0.02 0.34 -0.75 4.63 4.26 1d7qB20 HIS 6 HB2 0.02 -0.02 -0.10 -0.04 3.26 3.12 1d7qB20 HIS 6 HB3 0.05 0.24 0.12 -0.04 3.20 3.58 1d7qB20 HIS 6 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 1d7qB20 HIS 6 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 1d7qB20 HIS 7 H -0.01 0.20 0.03 -0.55 8.41 8.08 1d7qB20 HIS 7 HA -0.16 0.01 0.45 -0.75 4.63 4.19 1d7qB20 HIS 7 HB2 -0.00 0.20 -0.43 -0.04 3.26 2.99 1d7qB20 HIS 7 HB3 -0.04 0.00 -0.07 -0.04 3.20 3.05 1d7qB20 HIS 7 HD2 -0.06 0.05 -0.09 -0.04 6.97 6.83 1d7qB20 HIS 7 HE1 0.06 -0.03 0.05 -0.04 7.75 7.79 1d7qB20 HIS 8 H -0.36 0.07 0.01 -0.55 8.41 7.59 1d7qB20 HIS 8 HA -0.27 0.14 0.48 -0.75 4.63 4.22 1d7qB20 HIS 8 HB2 -0.13 -0.05 -0.37 -0.04 3.26 2.67 1d7qB20 HIS 8 HB3 -0.10 0.05 0.09 -0.04 3.20 3.19 1d7qB20 HIS 8 HD2 -0.06 0.00 0.05 -0.04 6.97 6.92 1d7qB20 HIS 8 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.68 1d7qB20 HIS 9 H -0.56 0.06 0.07 -0.55 8.41 7.43 1d7qB20 HIS 9 HA -0.17 -0.02 0.40 -0.75 4.63 4.09 1d7qB20 HIS 9 HB2 -0.03 0.24 -0.07 -0.04 3.26 3.35 1d7qB20 HIS 9 HB3 -0.04 0.02 0.11 -0.04 3.20 3.24 1d7qB20 HIS 9 HD2 -0.07 -0.03 0.06 -0.04 6.97 6.88 1d7qB20 HIS 9 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1d7qB20 HIS 10 H 0.03 -0.08 0.13 -0.55 8.41 7.94 1d7qB20 HIS 10 HA 0.00 0.32 0.92 -0.75 4.63 5.12 1d7qB20 HIS 10 HB2 -0.04 -0.02 -0.12 -0.04 3.26 3.04 1d7qB20 HIS 10 HB3 0.00 -0.05 0.05 -0.04 3.20 3.16 1d7qB20 HIS 10 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 1d7qB20 HIS 10 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 1d7qB20 THR 11 H 0.14 -0.09 0.13 -0.55 8.28 7.92 1d7qB20 THR 11 HA 0.04 0.17 0.43 -0.75 4.39 4.28 1d7qB20 THR 11 HB 0.19 0.17 -0.11 -0.04 4.32 4.53 1d7qB20 THR 11 HG23 0.17 -0.02 -0.06 -0.04 1.22 1.27 1d7qB20 ASP 12 H 0.07 0.06 0.05 -0.55 8.40 8.03 1d7qB20 ASP 12 HA 0.07 0.30 0.92 -0.75 4.63 5.16 1d7qB20 ASP 12 HB2 0.29 -0.11 0.17 -0.04 2.71 3.01 1d7qB20 ASP 12 HB3 0.15 -0.00 0.06 -0.04 2.70 2.87 1d7qB20 PRO 13 HA -0.06 0.07 0.38 -0.51 4.44 4.32 1d7qB20 PRO 13 HB2 -0.01 0.13 0.00 -0.04 2.28 2.36 1d7qB20 PRO 13 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1d7qB20 PRO 13 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 1d7qB20 PRO 13 HG3 0.00 0.05 0.03 -0.04 2.03 2.08 1d7qB20 PRO 13 HD2 0.03 0.09 0.21 -0.04 3.68 3.98 1d7qB20 PRO 13 HD3 0.01 0.16 0.01 -0.04 3.65 3.80 1d7qB20 MET 14 H 0.05 -0.06 -0.57 -0.55 8.47 7.34 1d7qB20 MET 14 HA 0.05 0.03 0.10 -0.75 4.52 3.95 1d7qB20 MET 14 HB2 0.11 0.00 -0.33 -0.04 2.15 1.90 1d7qB20 MET 14 HB3 0.05 0.18 0.17 -0.04 2.03 2.38 1d7qB20 MET 14 HG2 0.09 0.01 -0.00 -0.04 2.63 2.68 1d7qB20 MET 14 HG3 0.04 0.00 0.04 -0.04 2.56 2.60 1d7qB20 MET 14 HE3 0.21 -0.00 -0.03 -0.04 2.10 2.25