============================================================================= 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 -18.674 -36.265 -44.891 -99.200 -91.000 HIS 6 0.900 -17.642 -36.719 -51.108 -99.200 -91.000 HIS 7 0.900 -25.846 -38.798 -49.176 -99.200 -91.000 HIS 8 0.900 -21.704 -32.346 -55.699 -99.200 -91.000 HIS 9 0.900 -26.993 -33.857 -57.571 -99.200 -91.000 HIS 10 0.900 -31.331 -29.441 -50.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB17 MET 1 HA -0.01 -0.00 0.09 -0.75 4.52 3.84 1d7qB17 MET 1 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.13 1d7qB17 MET 1 HB3 -0.02 -0.04 0.11 -0.04 2.03 2.05 1d7qB17 MET 1 HG2 -0.03 -0.01 -0.04 -0.04 2.63 2.51 1d7qB17 MET 1 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 1d7qB17 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1d7qB17 ARG 2 H -0.01 0.16 0.05 -0.55 8.46 8.11 1d7qB17 ARG 2 HA -0.01 0.02 0.56 -0.75 4.34 4.16 1d7qB17 ARG 2 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 1d7qB17 ARG 2 HB3 -0.00 -0.00 0.22 -0.04 1.80 1.97 1d7qB17 ARG 2 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1d7qB17 ARG 2 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 1d7qB17 ARG 2 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1d7qB17 ARG 2 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 1d7qB17 GLY 3 H -0.04 0.16 0.28 -0.55 8.43 8.29 1d7qB17 GLY 3 HA2 -0.06 0.00 0.29 -0.51 4.01 3.73 1d7qB17 GLY 3 HA3 -0.06 0.10 0.48 -0.51 4.01 4.02 1d7qB17 SER 4 H -0.09 0.16 0.25 -0.55 8.46 8.24 1d7qB17 SER 4 HA -0.38 0.14 0.66 -0.75 4.49 4.16 1d7qB17 SER 4 HB2 -0.09 0.05 -0.17 -0.04 3.95 3.69 1d7qB17 SER 4 HB3 -0.10 -0.03 -0.09 -0.04 3.93 3.68 1d7qB17 HIS 5 H -0.36 0.26 0.09 -0.55 8.41 7.86 1d7qB17 HIS 5 HA 0.06 0.07 0.66 -0.75 4.63 4.67 1d7qB17 HIS 5 HB2 0.10 -0.06 -0.00 -0.04 3.26 3.26 1d7qB17 HIS 5 HB3 0.06 0.12 -0.02 -0.04 3.20 3.32 1d7qB17 HIS 5 HD2 0.01 0.03 -0.12 -0.04 6.97 6.84 1d7qB17 HIS 5 HE1 -0.06 0.03 0.02 -0.04 7.75 7.70 1d7qB17 HIS 6 H 0.07 0.17 0.02 -0.55 8.41 8.13 1d7qB17 HIS 6 HA 0.10 0.05 0.44 -0.75 4.63 4.47 1d7qB17 HIS 6 HB2 -0.01 -0.05 -0.28 -0.04 3.26 2.87 1d7qB17 HIS 6 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 1d7qB17 HIS 6 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 1d7qB17 HIS 6 HE1 0.07 -0.02 0.05 -0.04 7.75 7.81 1d7qB17 HIS 7 H 0.27 0.07 0.13 -0.55 8.41 8.34 1d7qB17 HIS 7 HA 0.05 0.19 0.69 -0.75 4.63 4.81 1d7qB17 HIS 7 HB2 0.07 -0.06 0.09 -0.04 3.26 3.33 1d7qB17 HIS 7 HB3 0.04 0.10 0.03 -0.04 3.20 3.32 1d7qB17 HIS 7 HD2 0.02 0.04 0.02 -0.04 6.97 6.99 1d7qB17 HIS 7 HE1 0.05 0.06 0.02 -0.04 7.75 7.84 1d7qB17 HIS 8 H 0.23 -0.10 -0.02 -0.55 8.41 7.98 1d7qB17 HIS 8 HA 0.08 0.02 0.24 -0.75 4.63 4.22 1d7qB17 HIS 8 HB2 0.02 0.04 -0.48 -0.04 3.26 2.80 1d7qB17 HIS 8 HB3 0.22 0.12 0.11 -0.04 3.20 3.61 1d7qB17 HIS 8 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 1d7qB17 HIS 8 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1d7qB17 HIS 9 H -0.03 0.13 0.10 -0.55 8.41 8.07 1d7qB17 HIS 9 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1d7qB17 HIS 9 HB2 0.09 0.22 -0.10 -0.04 3.26 3.44 1d7qB17 HIS 9 HB3 0.06 0.02 0.06 -0.04 3.20 3.30 1d7qB17 HIS 9 HD2 0.04 -0.00 -0.00 -0.04 6.97 6.96 1d7qB17 HIS 9 HE1 0.10 -0.01 0.01 -0.04 7.75 7.80 1d7qB17 HIS 10 H 0.24 0.49 0.27 -0.55 8.41 8.85 1d7qB17 HIS 10 HA 0.00 0.21 0.88 -0.75 4.63 4.96 1d7qB17 HIS 10 HB2 0.05 -0.05 -0.01 -0.04 3.26 3.21 1d7qB17 HIS 10 HB3 0.02 -0.01 0.19 -0.04 3.20 3.35 1d7qB17 HIS 10 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 1d7qB17 HIS 10 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1d7qB17 THR 11 H -0.03 0.07 -0.44 -0.55 8.28 7.33 1d7qB17 THR 11 HA 0.02 0.00 0.34 -0.75 4.39 4.01 1d7qB17 THR 11 HB -0.04 0.09 -0.09 -0.04 4.32 4.24 1d7qB17 THR 11 HG23 0.06 -0.07 0.02 -0.04 1.22 1.19 1d7qB17 ASP 12 H -0.02 0.02 0.02 -0.55 8.40 7.88 1d7qB17 ASP 12 HA -0.08 0.20 0.56 -0.75 4.63 4.55 1d7qB17 ASP 12 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.69 1d7qB17 ASP 12 HB3 -0.10 0.17 -0.13 -0.04 2.70 2.60 1d7qB17 PRO 13 HA -0.04 0.01 0.44 -0.51 4.44 4.34 1d7qB17 PRO 13 HB2 -0.07 0.08 0.09 -0.04 2.28 2.34 1d7qB17 PRO 13 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.92 1d7qB17 PRO 13 HG2 -0.05 0.11 0.09 -0.04 2.03 2.14 1d7qB17 PRO 13 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 1d7qB17 PRO 13 HD2 -0.06 0.21 -0.10 -0.04 3.68 3.70 1d7qB17 PRO 13 HD3 -0.04 -0.05 -0.04 -0.04 3.65 3.48 1d7qB17 MET 14 H -0.01 0.19 0.22 -0.55 8.47 8.32 1d7qB17 MET 14 HA -0.00 0.04 0.20 -0.75 4.52 4.00 1d7qB17 MET 14 HB2 -0.01 0.02 -0.52 -0.04 2.15 1.60 1d7qB17 MET 14 HB3 -0.01 0.03 0.11 -0.04 2.03 2.12 1d7qB17 MET 14 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.55 1d7qB17 MET 14 HG3 0.00 0.00 -0.03 -0.04 2.56 2.50 1d7qB17 MET 14 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09