============================================================================= 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 -44.513 -10.531 12.591 -99.200 -91.000 HIS 6 0.900 -38.272 -4.654 12.806 -99.200 -91.000 HIS 7 0.900 -44.716 -5.194 9.328 -99.200 -91.000 HIS 8 0.900 -38.522 -7.943 6.745 -99.200 -91.000 HIS 9 0.900 -41.508 -4.684 -0.038 -99.200 -91.000 HIS 10 0.900 -47.028 -2.879 0.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB11 MET 1 HA -0.05 -0.01 0.16 -0.75 4.52 3.86 1d7qB11 MET 1 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1d7qB11 MET 1 HB3 0.00 -0.09 0.06 -0.04 2.03 1.96 1d7qB11 MET 1 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.54 1d7qB11 MET 1 HG3 -0.01 0.03 -0.20 -0.04 2.56 2.33 1d7qB11 MET 1 HE3 -0.02 0.01 0.00 -0.04 2.10 2.04 1d7qB11 ARG 2 H 0.01 0.15 0.08 -0.55 8.46 8.15 1d7qB11 ARG 2 HA 0.00 0.04 0.45 -0.75 4.34 4.08 1d7qB11 ARG 2 HB2 0.02 0.04 0.15 -0.04 1.90 2.06 1d7qB11 ARG 2 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1d7qB11 ARG 2 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1d7qB11 ARG 2 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1d7qB11 ARG 2 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 1d7qB11 ARG 2 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 1d7qB11 GLY 3 H 0.02 0.18 -0.07 -0.55 8.43 8.02 1d7qB11 GLY 3 HA2 0.00 0.01 0.19 -0.51 4.01 3.71 1d7qB11 GLY 3 HA3 0.01 0.11 0.51 -0.51 4.01 4.13 1d7qB11 SER 4 H 0.02 0.10 0.07 -0.55 8.46 8.11 1d7qB11 SER 4 HA 0.04 -0.02 0.39 -0.75 4.49 4.16 1d7qB11 SER 4 HB2 0.05 0.11 -0.33 -0.04 3.95 3.74 1d7qB11 SER 4 HB3 0.07 0.01 0.09 -0.04 3.93 4.05 1d7qB11 HIS 5 H 0.08 0.07 0.09 -0.55 8.41 8.11 1d7qB11 HIS 5 HA -0.02 0.19 0.81 -0.75 4.63 4.86 1d7qB11 HIS 5 HB2 -0.05 -0.05 0.01 -0.04 3.26 3.14 1d7qB11 HIS 5 HB3 -0.12 -0.01 0.00 -0.04 3.20 3.03 1d7qB11 HIS 5 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 1d7qB11 HIS 5 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1d7qB11 HIS 6 H -0.28 0.20 0.18 -0.55 8.41 7.96 1d7qB11 HIS 6 HA -0.26 0.18 0.84 -0.75 4.63 4.63 1d7qB11 HIS 6 HB2 -0.14 0.02 -0.08 -0.04 3.26 3.02 1d7qB11 HIS 6 HB3 -0.34 0.08 0.04 -0.04 3.20 2.94 1d7qB11 HIS 6 HD2 -0.05 -0.00 -0.16 -0.04 6.97 6.71 1d7qB11 HIS 6 HE1 -0.05 -0.02 0.03 -0.04 7.75 7.67 1d7qB11 HIS 7 H -0.02 0.19 0.19 -0.55 8.41 8.23 1d7qB11 HIS 7 HA -0.12 0.22 0.88 -0.75 4.63 4.85 1d7qB11 HIS 7 HB2 -0.09 0.01 0.04 -0.04 3.26 3.18 1d7qB11 HIS 7 HB3 -0.06 -0.05 0.07 -0.04 3.20 3.11 1d7qB11 HIS 7 HD2 -0.09 -0.00 -0.10 -0.04 6.97 6.73 1d7qB11 HIS 7 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1d7qB11 HIS 8 H 0.17 0.16 0.08 -0.55 8.41 8.28 1d7qB11 HIS 8 HA -0.02 0.17 0.69 -0.75 4.63 4.72 1d7qB11 HIS 8 HB2 0.01 0.00 0.06 -0.04 3.26 3.29 1d7qB11 HIS 8 HB3 -0.06 0.01 0.17 -0.04 3.20 3.28 1d7qB11 HIS 8 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1d7qB11 HIS 8 HE1 -0.06 0.03 -0.19 -0.04 7.75 7.49 1d7qB11 HIS 9 H 0.04 0.20 0.06 -0.55 8.41 8.17 1d7qB11 HIS 9 HA -0.03 0.10 0.35 -0.75 4.63 4.29 1d7qB11 HIS 9 HB2 -0.12 -0.07 -0.38 -0.04 3.26 2.66 1d7qB11 HIS 9 HB3 -0.49 0.01 0.09 -0.04 3.20 2.77 1d7qB11 HIS 9 HD2 0.04 -0.08 0.11 -0.04 6.97 7.00 1d7qB11 HIS 9 HE1 0.01 -0.03 0.04 -0.04 7.75 7.73 1d7qB11 HIS 10 H 0.02 0.13 0.11 -0.55 8.41 8.12 1d7qB11 HIS 10 HA 0.02 -0.02 0.41 -0.75 4.63 4.28 1d7qB11 HIS 10 HB2 -0.00 0.11 0.03 -0.04 3.26 3.36 1d7qB11 HIS 10 HB3 0.04 -0.01 0.14 -0.04 3.20 3.32 1d7qB11 HIS 10 HD2 -0.04 0.00 0.07 -0.04 6.97 6.96 1d7qB11 HIS 10 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1d7qB11 THR 11 H 0.01 0.04 0.23 -0.55 8.28 8.02 1d7qB11 THR 11 HA -0.32 0.03 0.39 -0.75 4.39 3.74 1d7qB11 THR 11 HB -0.13 0.00 0.03 -0.04 4.32 4.18 1d7qB11 THR 11 HG23 -0.07 0.00 0.08 -0.04 1.22 1.20 1d7qB11 ASP 12 H -0.24 0.12 0.06 -0.55 8.40 7.80 1d7qB11 ASP 12 HA 0.01 0.22 0.91 -0.75 4.63 5.01 1d7qB11 ASP 12 HB2 0.03 -0.04 0.07 -0.04 2.71 2.74 1d7qB11 ASP 12 HB3 0.07 0.09 -0.03 -0.04 2.70 2.78 1d7qB11 PRO 13 HA 0.01 0.09 0.43 -0.51 4.44 4.46 1d7qB11 PRO 13 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 1d7qB11 PRO 13 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1d7qB11 PRO 13 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 1d7qB11 PRO 13 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.03 1d7qB11 PRO 13 HD2 -0.00 0.20 0.10 -0.04 3.68 3.94 1d7qB11 PRO 13 HD3 -0.02 0.07 -0.32 -0.04 3.65 3.33 1d7qB11 MET 14 H 0.00 0.17 -0.19 -0.55 8.47 7.90 1d7qB11 MET 14 HA 0.01 0.26 0.58 -0.75 4.52 4.61 1d7qB11 MET 14 HB2 0.00 0.01 -0.24 -0.04 2.15 1.88 1d7qB11 MET 14 HB3 0.00 -0.00 0.01 -0.04 2.03 1.99 1d7qB11 MET 14 HG2 0.01 0.06 0.05 -0.04 2.63 2.70 1d7qB11 MET 14 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.50 1d7qB11 MET 14 HE3 0.00 0.00 0.01 -0.04 2.10 2.07