============================================================================= 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 -30.336 36.116 -41.592 -99.200 -91.000 HIS 6 0.900 -25.362 36.090 -37.440 -99.200 -91.000 HIS 7 0.900 -23.668 31.527 -43.144 -99.200 -91.000 HIS 8 0.900 -21.745 29.279 -34.796 -99.200 -91.000 HIS 9 0.900 -13.137 29.578 -38.265 -99.200 -91.000 HIS 10 0.900 -12.886 31.317 -44.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB15 MET 1 HA 0.03 -0.11 0.23 -0.75 4.52 3.90 1d7qB15 MET 1 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1d7qB15 MET 1 HB3 0.03 0.01 0.01 -0.04 2.03 2.04 1d7qB15 MET 1 HG2 0.02 0.01 -0.18 -0.04 2.63 2.44 1d7qB15 MET 1 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 1d7qB15 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1d7qB15 ARG 2 H 0.01 0.08 0.10 -0.55 8.46 8.10 1d7qB15 ARG 2 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1d7qB15 ARG 2 HB2 0.01 -0.06 -0.28 -0.04 1.90 1.53 1d7qB15 ARG 2 HB3 0.02 0.13 0.26 -0.04 1.80 2.17 1d7qB15 ARG 2 HG2 0.01 -0.01 0.11 -0.04 1.67 1.74 1d7qB15 ARG 2 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1d7qB15 ARG 2 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1d7qB15 ARG 2 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1d7qB15 GLY 3 H 0.01 0.13 -0.08 -0.55 8.43 7.94 1d7qB15 GLY 3 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.75 1d7qB15 GLY 3 HA3 0.01 0.17 0.54 -0.51 4.01 4.23 1d7qB15 SER 4 H -0.01 0.17 0.03 -0.55 8.46 8.10 1d7qB15 SER 4 HA -0.01 0.26 0.88 -0.75 4.49 4.86 1d7qB15 SER 4 HB2 -0.04 0.01 0.21 -0.04 3.95 4.09 1d7qB15 SER 4 HB3 -0.05 0.06 0.16 -0.04 3.93 4.06 1d7qB15 HIS 5 H 0.07 0.22 -0.23 -0.55 8.41 7.93 1d7qB15 HIS 5 HA -0.11 0.18 0.75 -0.75 4.63 4.69 1d7qB15 HIS 5 HB2 -0.07 -0.05 0.04 -0.04 3.26 3.14 1d7qB15 HIS 5 HB3 -0.14 0.05 0.10 -0.04 3.20 3.17 1d7qB15 HIS 5 HD2 -0.07 0.01 0.03 -0.04 6.97 6.89 1d7qB15 HIS 5 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 1d7qB15 HIS 6 H -0.05 0.28 -0.56 -0.55 8.41 7.53 1d7qB15 HIS 6 HA -0.01 0.09 0.49 -0.75 4.63 4.44 1d7qB15 HIS 6 HB2 0.02 -0.05 -0.30 -0.04 3.26 2.89 1d7qB15 HIS 6 HB3 0.08 0.05 -0.10 -0.04 3.20 3.19 1d7qB15 HIS 6 HD2 0.05 -0.07 0.14 -0.04 6.97 7.04 1d7qB15 HIS 6 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.63 1d7qB15 HIS 7 H 0.35 0.19 0.14 -0.55 8.41 8.54 1d7qB15 HIS 7 HA 0.12 0.19 0.92 -0.75 4.63 5.10 1d7qB15 HIS 7 HB2 0.09 -0.02 -0.04 -0.04 3.26 3.25 1d7qB15 HIS 7 HB3 0.08 0.09 -0.00 -0.04 3.20 3.32 1d7qB15 HIS 7 HD2 0.11 -0.02 -0.11 -0.04 6.97 6.90 1d7qB15 HIS 7 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.68 1d7qB15 HIS 8 H 0.25 0.20 0.11 -0.55 8.41 8.42 1d7qB15 HIS 8 HA 0.06 0.10 0.96 -0.75 4.63 5.00 1d7qB15 HIS 8 HB2 0.07 0.00 0.16 -0.04 3.26 3.45 1d7qB15 HIS 8 HB3 0.06 -0.01 0.02 -0.04 3.20 3.23 1d7qB15 HIS 8 HD2 0.02 -0.02 -0.69 -0.04 6.97 6.24 1d7qB15 HIS 8 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 1d7qB15 HIS 9 H 0.14 0.10 0.10 -0.55 8.41 8.20 1d7qB15 HIS 9 HA 0.08 -0.02 0.33 -0.75 4.63 4.26 1d7qB15 HIS 9 HB2 0.06 -0.07 -0.25 -0.04 3.26 2.97 1d7qB15 HIS 9 HB3 0.09 0.24 0.13 -0.04 3.20 3.61 1d7qB15 HIS 9 HD2 0.03 0.02 0.00 -0.04 6.97 6.99 1d7qB15 HIS 9 HE1 0.00 0.02 0.03 -0.04 7.75 7.76 1d7qB15 HIS 10 H -0.29 0.03 0.12 -0.55 8.41 7.72 1d7qB15 HIS 10 HA -0.04 0.06 0.31 -0.75 4.63 4.20 1d7qB15 HIS 10 HB2 -0.38 -0.01 0.10 -0.04 3.26 2.93 1d7qB15 HIS 10 HB3 -0.13 0.01 -0.06 -0.04 3.20 2.98 1d7qB15 HIS 10 HD2 -0.06 0.03 -0.03 -0.04 6.97 6.88 1d7qB15 HIS 10 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1d7qB15 THR 11 H -0.06 0.12 0.03 -0.55 8.28 7.82 1d7qB15 THR 11 HA 0.03 0.23 0.91 -0.75 4.39 4.81 1d7qB15 THR 11 HB -0.04 -0.03 0.21 -0.04 4.32 4.43 1d7qB15 THR 11 HG23 0.03 -0.00 0.03 -0.04 1.22 1.23 1d7qB15 ASP 12 H 0.03 0.19 -0.28 -0.55 8.40 7.78 1d7qB15 ASP 12 HA 0.02 0.12 0.47 -0.75 4.63 4.49 1d7qB15 ASP 12 HB2 0.05 -0.14 -0.25 -0.04 2.71 2.33 1d7qB15 ASP 12 HB3 0.01 0.01 0.13 -0.04 2.70 2.82 1d7qB15 PRO 13 HA 0.01 0.01 0.36 -0.51 4.44 4.32 1d7qB15 PRO 13 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1d7qB15 PRO 13 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1d7qB15 PRO 13 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1d7qB15 PRO 13 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1d7qB15 PRO 13 HD2 0.02 0.14 0.07 -0.04 3.68 3.87 1d7qB15 PRO 13 HD3 0.02 0.05 0.02 -0.04 3.65 3.70 1d7qB15 MET 14 H 0.01 0.09 0.09 -0.55 8.47 8.10 1d7qB15 MET 14 HA 0.01 0.10 0.23 -0.75 4.52 4.10 1d7qB15 MET 14 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 1d7qB15 MET 14 HB3 0.00 0.25 0.02 -0.04 2.03 2.25 1d7qB15 MET 14 HG2 -0.01 0.26 -0.21 -0.04 2.63 2.63 1d7qB15 MET 14 HG3 -0.00 -0.09 -0.03 -0.04 2.56 2.40 1d7qB15 MET 14 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04