============================================================================= 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 12.547 26.280 -65.182 -99.200 -91.000 HIS 6 0.900 18.059 27.817 -60.223 -99.200 -91.000 HIS 7 0.900 25.434 26.269 -63.896 -99.200 -91.000 HIS 8 0.900 23.818 19.219 -62.525 -99.200 -91.000 HIS 9 0.900 20.147 25.012 -55.431 -99.200 -91.000 HIS 10 0.900 22.974 18.223 -57.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB3 MET 1 HA -0.00 -0.14 0.20 -0.75 4.52 3.82 1d7qB3 MET 1 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 1d7qB3 MET 1 HB3 0.00 -0.02 0.05 -0.04 2.03 2.02 1d7qB3 MET 1 HG2 0.02 -0.03 0.07 -0.04 2.63 2.64 1d7qB3 MET 1 HG3 0.01 0.03 0.06 -0.04 2.56 2.62 1d7qB3 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1d7qB3 ARG 2 H -0.03 0.01 -0.02 -0.55 8.46 7.87 1d7qB3 ARG 2 HA -0.02 0.05 0.36 -0.75 4.34 3.99 1d7qB3 ARG 2 HB2 -0.01 -0.03 0.19 -0.04 1.90 2.01 1d7qB3 ARG 2 HB3 -0.01 0.19 0.13 -0.04 1.80 2.08 1d7qB3 ARG 2 HG2 -0.01 0.07 -0.26 -0.04 1.67 1.43 1d7qB3 ARG 2 HG3 -0.02 -0.06 -0.26 -0.04 1.67 1.29 1d7qB3 ARG 2 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.13 1d7qB3 ARG 2 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1d7qB3 GLY 3 H -0.05 0.06 0.09 -0.55 8.43 7.99 1d7qB3 GLY 3 HA2 -0.12 0.02 0.38 -0.51 4.01 3.78 1d7qB3 GLY 3 HA3 -0.08 0.16 0.60 -0.51 4.01 4.18 1d7qB3 SER 4 H -0.18 0.12 0.17 -0.55 8.46 8.03 1d7qB3 SER 4 HA -0.28 0.24 0.92 -0.75 4.49 4.61 1d7qB3 SER 4 HB2 -0.06 0.02 0.02 -0.04 3.95 3.90 1d7qB3 SER 4 HB3 -0.10 -0.02 0.02 -0.04 3.93 3.79 1d7qB3 HIS 5 H -0.15 0.18 0.04 -0.55 8.41 7.94 1d7qB3 HIS 5 HA 0.04 0.25 0.91 -0.75 4.63 5.08 1d7qB3 HIS 5 HB2 0.01 -0.01 0.17 -0.04 3.26 3.41 1d7qB3 HIS 5 HB3 0.03 0.03 0.14 -0.04 3.20 3.35 1d7qB3 HIS 5 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 1d7qB3 HIS 5 HE1 -0.03 0.06 -0.06 -0.04 7.75 7.68 1d7qB3 HIS 6 H 0.11 0.19 -0.21 -0.55 8.41 7.95 1d7qB3 HIS 6 HA 0.03 0.24 0.83 -0.75 4.63 4.98 1d7qB3 HIS 6 HB2 -0.00 -0.05 -0.08 -0.04 3.26 3.09 1d7qB3 HIS 6 HB3 0.05 -0.12 0.00 -0.04 3.20 3.09 1d7qB3 HIS 6 HD2 -0.41 -0.02 -0.03 -0.04 6.97 6.47 1d7qB3 HIS 6 HE1 -0.03 0.03 0.00 -0.04 7.75 7.70 1d7qB3 HIS 7 H 0.09 0.12 0.08 -0.55 8.41 8.15 1d7qB3 HIS 7 HA -0.08 0.14 0.45 -0.75 4.63 4.39 1d7qB3 HIS 7 HB2 -0.03 -0.03 0.17 -0.04 3.26 3.33 1d7qB3 HIS 7 HB3 -0.04 0.06 0.06 -0.04 3.20 3.24 1d7qB3 HIS 7 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.83 1d7qB3 HIS 7 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 1d7qB3 HIS 8 H 0.19 0.10 -0.08 -0.55 8.41 8.08 1d7qB3 HIS 8 HA -0.11 0.11 0.50 -0.75 4.63 4.37 1d7qB3 HIS 8 HB2 -0.03 -0.04 -0.10 -0.04 3.26 3.04 1d7qB3 HIS 8 HB3 -0.18 0.02 0.11 -0.04 3.20 3.11 1d7qB3 HIS 8 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 1d7qB3 HIS 8 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 1d7qB3 HIS 9 H 0.09 0.14 -0.03 -0.55 8.41 8.05 1d7qB3 HIS 9 HA -0.09 0.21 0.68 -0.75 4.63 4.67 1d7qB3 HIS 9 HB2 0.07 -0.07 0.02 -0.04 3.26 3.25 1d7qB3 HIS 9 HB3 0.02 0.05 -0.14 -0.04 3.20 3.09 1d7qB3 HIS 9 HD2 0.07 -0.09 -0.06 -0.04 6.97 6.84 1d7qB3 HIS 9 HE1 0.06 0.03 0.00 -0.04 7.75 7.80 1d7qB3 HIS 10 H -0.14 -0.00 -0.10 -0.55 8.41 7.62 1d7qB3 HIS 10 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1d7qB3 HIS 10 HB2 -0.00 0.11 0.22 -0.04 3.26 3.55 1d7qB3 HIS 10 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.11 1d7qB3 HIS 10 HD2 -0.04 0.07 -0.16 -0.04 6.97 6.79 1d7qB3 HIS 10 HE1 -0.25 -0.02 -0.06 -0.04 7.75 7.38 1d7qB3 THR 11 H 0.16 0.74 0.15 -0.55 8.28 8.79 1d7qB3 THR 11 HA 0.10 0.02 0.31 -0.75 4.39 4.07 1d7qB3 THR 11 HB 0.07 -0.01 -0.03 -0.04 4.32 4.30 1d7qB3 THR 11 HG23 0.12 -0.00 -0.34 -0.04 1.22 0.95 1d7qB3 ASP 12 H 0.06 0.57 0.37 -0.55 8.40 8.84 1d7qB3 ASP 12 HA 0.03 0.04 0.35 -0.75 4.63 4.30 1d7qB3 ASP 12 HB2 0.03 -0.04 -0.47 -0.04 2.71 2.20 1d7qB3 ASP 12 HB3 0.01 0.00 0.19 -0.04 2.70 2.87 1d7qB3 PRO 13 HA 0.02 0.11 0.32 -0.51 4.44 4.38 1d7qB3 PRO 13 HB2 0.01 -0.03 0.05 -0.04 2.28 2.26 1d7qB3 PRO 13 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 1d7qB3 PRO 13 HG2 0.01 0.03 -0.08 -0.04 2.03 1.95 1d7qB3 PRO 13 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 1d7qB3 PRO 13 HD2 0.02 0.13 0.13 -0.04 3.68 3.91 1d7qB3 PRO 13 HD3 0.03 0.02 -0.04 -0.04 3.65 3.61 1d7qB3 MET 14 H 0.01 0.17 0.04 -0.55 8.47 8.14 1d7qB3 MET 14 HA 0.00 0.24 0.55 -0.75 4.52 4.56 1d7qB3 MET 14 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1d7qB3 MET 14 HB3 0.00 0.14 -0.12 -0.04 2.03 2.01 1d7qB3 MET 14 HG2 0.01 -0.05 -0.03 -0.04 2.63 2.52 1d7qB3 MET 14 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1d7qB3 MET 14 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06