============================================================================= 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 8.789 67.857 -20.392 -99.200 -91.000 HIS 6 0.900 7.556 76.041 -22.577 -99.200 -91.000 HIS 7 0.900 -1.249 73.957 -19.843 -99.200 -91.000 HIS 8 0.900 3.085 68.982 -16.700 -99.200 -91.000 HIS 9 0.900 -3.048 69.399 -21.865 -99.200 -91.000 HIS 10 0.900 -4.997 64.528 -15.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB16 MET 1 HA 0.01 -0.03 0.10 -0.75 4.52 3.84 1d7qB16 MET 1 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 1d7qB16 MET 1 HB3 0.00 0.01 0.11 -0.04 2.03 2.11 1d7qB16 MET 1 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 1d7qB16 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1d7qB16 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1d7qB16 ARG 2 H 0.01 0.09 0.05 -0.55 8.46 8.06 1d7qB16 ARG 2 HA 0.00 0.21 0.85 -0.75 4.34 4.64 1d7qB16 ARG 2 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 1d7qB16 ARG 2 HB3 -0.00 0.04 -0.03 -0.04 1.80 1.77 1d7qB16 ARG 2 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.62 1d7qB16 ARG 2 HG3 0.00 0.06 -0.14 -0.04 1.67 1.55 1d7qB16 ARG 2 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1d7qB16 ARG 2 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1d7qB16 GLY 3 H 0.01 0.02 0.06 -0.55 8.43 7.97 1d7qB16 GLY 3 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 1d7qB16 GLY 3 HA3 -0.03 0.26 0.91 -0.51 4.01 4.64 1d7qB16 SER 4 H 0.04 0.17 0.17 -0.55 8.46 8.29 1d7qB16 SER 4 HA -0.09 0.22 0.92 -0.75 4.49 4.79 1d7qB16 SER 4 HB2 0.13 -0.02 0.01 -0.04 3.95 4.03 1d7qB16 SER 4 HB3 0.17 0.06 0.01 -0.04 3.93 4.12 1d7qB16 HIS 5 H -0.04 0.24 0.10 -0.55 8.41 8.17 1d7qB16 HIS 5 HA 0.11 0.11 0.93 -0.75 4.63 5.02 1d7qB16 HIS 5 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 1d7qB16 HIS 5 HB3 0.13 0.01 -0.02 -0.04 3.20 3.28 1d7qB16 HIS 5 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 1d7qB16 HIS 5 HE1 0.02 0.01 -0.14 -0.04 7.75 7.60 1d7qB16 HIS 6 H 0.24 0.05 0.08 -0.55 8.41 8.24 1d7qB16 HIS 6 HA 0.05 0.23 0.88 -0.75 4.63 5.04 1d7qB16 HIS 6 HB2 0.07 -0.03 0.00 -0.04 3.26 3.26 1d7qB16 HIS 6 HB3 0.06 0.04 -0.04 -0.04 3.20 3.21 1d7qB16 HIS 6 HD2 0.05 -0.12 -0.44 -0.04 6.97 6.40 1d7qB16 HIS 6 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1d7qB16 HIS 7 H 0.20 0.05 0.05 -0.55 8.41 8.17 1d7qB16 HIS 7 HA -0.12 0.20 0.76 -0.75 4.63 4.71 1d7qB16 HIS 7 HB2 0.04 0.05 -0.16 -0.04 3.26 3.15 1d7qB16 HIS 7 HB3 0.07 -0.02 0.16 -0.04 3.20 3.36 1d7qB16 HIS 7 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 1d7qB16 HIS 7 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 1d7qB16 HIS 8 H -0.49 0.18 0.02 -0.55 8.41 7.57 1d7qB16 HIS 8 HA -0.13 0.13 0.82 -0.75 4.63 4.70 1d7qB16 HIS 8 HB2 -0.07 0.08 -0.00 -0.04 3.26 3.23 1d7qB16 HIS 8 HB3 -0.08 -0.03 0.05 -0.04 3.20 3.09 1d7qB16 HIS 8 HD2 -0.09 -0.04 -0.06 -0.04 6.97 6.73 1d7qB16 HIS 8 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1d7qB16 HIS 9 H -0.41 0.21 0.22 -0.55 8.41 7.89 1d7qB16 HIS 9 HA 0.16 0.19 0.81 -0.75 4.63 5.04 1d7qB16 HIS 9 HB2 -0.05 0.01 0.08 -0.04 3.26 3.27 1d7qB16 HIS 9 HB3 0.07 0.05 -0.12 -0.04 3.20 3.16 1d7qB16 HIS 9 HD2 -0.02 -0.02 -0.28 -0.04 6.97 6.60 1d7qB16 HIS 9 HE1 -0.18 0.01 0.02 -0.04 7.75 7.55 1d7qB16 HIS 10 H -0.07 0.24 0.18 -0.55 8.41 8.21 1d7qB16 HIS 10 HA 0.08 0.19 0.87 -0.75 4.63 5.01 1d7qB16 HIS 10 HB2 0.04 -0.02 0.04 -0.04 3.26 3.28 1d7qB16 HIS 10 HB3 0.04 0.06 -0.14 -0.04 3.20 3.12 1d7qB16 HIS 10 HD2 0.08 0.01 -0.03 -0.04 6.97 6.98 1d7qB16 HIS 10 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 1d7qB16 THR 11 H 0.14 0.19 0.04 -0.55 8.28 8.10 1d7qB16 THR 11 HA 0.01 0.21 0.82 -0.75 4.39 4.67 1d7qB16 THR 11 HB 0.04 0.02 0.21 -0.04 4.32 4.55 1d7qB16 THR 11 HG23 -0.01 0.01 0.06 -0.04 1.22 1.25 1d7qB16 ASP 12 H 0.25 0.16 -0.23 -0.55 8.40 8.03 1d7qB16 ASP 12 HA 0.06 0.21 0.74 -0.75 4.63 4.89 1d7qB16 ASP 12 HB2 0.06 -0.04 -0.19 -0.04 2.71 2.50 1d7qB16 ASP 12 HB3 0.05 -0.02 0.13 -0.04 2.70 2.83 1d7qB16 PRO 13 HA 0.08 0.06 0.33 -0.51 4.44 4.40 1d7qB16 PRO 13 HB2 0.03 0.04 -0.04 -0.04 2.28 2.27 1d7qB16 PRO 13 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 1d7qB16 PRO 13 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 1d7qB16 PRO 13 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1d7qB16 PRO 13 HD2 0.04 0.14 0.12 -0.04 3.68 3.93 1d7qB16 PRO 13 HD3 0.05 0.12 -0.12 -0.04 3.65 3.66 1d7qB16 MET 14 H 0.03 0.08 -0.54 -0.55 8.47 7.49 1d7qB16 MET 14 HA 0.01 0.27 0.71 -0.75 4.52 4.75 1d7qB16 MET 14 HB2 0.01 -0.04 -0.12 -0.04 2.15 1.96 1d7qB16 MET 14 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 1d7qB16 MET 14 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 1d7qB16 MET 14 HG3 0.01 0.08 -0.01 -0.04 2.56 2.60 1d7qB16 MET 14 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05