============================================================================= 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 -27.552 32.634 -33.692 -99.200 -91.000 HIS 6 0.900 -31.647 26.022 -32.092 -99.200 -91.000 HIS 7 0.900 -23.197 29.131 -28.846 -99.200 -91.000 HIS 8 0.900 -25.590 20.245 -31.966 -99.200 -91.000 HIS 9 0.900 -18.343 21.342 -29.985 -99.200 -91.000 HIS 10 0.900 -19.777 23.003 -38.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB4 MET 1 HA 0.02 -0.06 0.14 -0.75 4.52 3.86 1d7qB4 MET 1 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1d7qB4 MET 1 HB3 -0.04 -0.03 0.03 -0.04 2.03 1.94 1d7qB4 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.63 1d7qB4 MET 1 HG3 -0.03 -0.01 0.02 -0.04 2.56 2.50 1d7qB4 MET 1 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 1d7qB4 ARG 2 H 0.05 0.19 -0.01 -0.55 8.46 8.13 1d7qB4 ARG 2 HA 0.15 0.06 0.74 -0.75 4.34 4.54 1d7qB4 ARG 2 HB2 0.03 -0.02 0.12 -0.04 1.90 2.00 1d7qB4 ARG 2 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 1d7qB4 ARG 2 HG2 0.06 0.07 -0.06 -0.04 1.67 1.69 1d7qB4 ARG 2 HG3 0.05 0.02 -0.57 -0.04 1.67 1.12 1d7qB4 ARG 2 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1d7qB4 ARG 2 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1d7qB4 GLY 3 H 0.14 0.09 -0.08 -0.55 8.43 8.03 1d7qB4 GLY 3 HA2 0.04 0.26 0.88 -0.51 4.01 4.68 1d7qB4 GLY 3 HA3 0.07 -0.01 0.28 -0.51 4.01 3.84 1d7qB4 SER 4 H 0.05 0.19 0.01 -0.55 8.46 8.17 1d7qB4 SER 4 HA 0.04 0.16 0.89 -0.75 4.49 4.83 1d7qB4 SER 4 HB2 0.02 -0.04 0.07 -0.04 3.95 3.97 1d7qB4 SER 4 HB3 0.03 0.05 0.24 -0.04 3.93 4.21 1d7qB4 HIS 5 H 0.08 0.18 -0.06 -0.55 8.41 8.06 1d7qB4 HIS 5 HA -0.05 -0.08 0.40 -0.75 4.63 4.15 1d7qB4 HIS 5 HB2 0.00 -0.09 -0.29 -0.04 3.26 2.85 1d7qB4 HIS 5 HB3 0.04 0.15 0.23 -0.04 3.20 3.57 1d7qB4 HIS 5 HD2 -0.03 -0.04 0.06 -0.04 6.97 6.92 1d7qB4 HIS 5 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.72 1d7qB4 HIS 6 H -0.18 0.03 0.07 -0.55 8.41 7.79 1d7qB4 HIS 6 HA 0.02 0.07 0.28 -0.75 4.63 4.25 1d7qB4 HIS 6 HB2 -0.07 0.01 0.06 -0.04 3.26 3.22 1d7qB4 HIS 6 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.15 1d7qB4 HIS 6 HD2 0.01 -0.05 -0.18 -0.04 6.97 6.69 1d7qB4 HIS 6 HE1 -0.02 0.06 0.03 -0.04 7.75 7.78 1d7qB4 HIS 7 H 0.17 0.09 -0.01 -0.55 8.41 8.12 1d7qB4 HIS 7 HA 0.04 0.15 0.61 -0.75 4.63 4.67 1d7qB4 HIS 7 HB2 0.05 0.02 -0.16 -0.04 3.26 3.13 1d7qB4 HIS 7 HB3 0.05 -0.04 0.21 -0.04 3.20 3.38 1d7qB4 HIS 7 HD2 0.03 0.26 0.13 -0.04 6.97 7.34 1d7qB4 HIS 7 HE1 0.04 -0.04 0.00 -0.04 7.75 7.71 1d7qB4 HIS 8 H 0.13 0.10 0.01 -0.55 8.41 8.10 1d7qB4 HIS 8 HA 0.04 0.15 0.70 -0.75 4.63 4.77 1d7qB4 HIS 8 HB2 0.03 -0.06 0.08 -0.04 3.26 3.27 1d7qB4 HIS 8 HB3 0.05 0.09 -0.00 -0.04 3.20 3.29 1d7qB4 HIS 8 HD2 0.05 0.04 0.06 -0.04 6.97 7.07 1d7qB4 HIS 8 HE1 -0.00 0.02 0.04 -0.04 7.75 7.76 1d7qB4 HIS 9 H -0.64 0.10 0.17 -0.55 8.41 7.49 1d7qB4 HIS 9 HA -0.09 0.23 0.80 -0.75 4.63 4.81 1d7qB4 HIS 9 HB2 -0.23 0.00 0.07 -0.04 3.26 3.07 1d7qB4 HIS 9 HB3 -0.16 -0.02 -0.09 -0.04 3.20 2.89 1d7qB4 HIS 9 HD2 -0.07 0.09 -0.09 -0.04 6.97 6.86 1d7qB4 HIS 9 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1d7qB4 HIS 10 H -0.28 0.21 0.03 -0.55 8.41 7.82 1d7qB4 HIS 10 HA -0.07 0.17 0.89 -0.75 4.63 4.86 1d7qB4 HIS 10 HB2 -0.15 0.01 0.03 -0.04 3.26 3.11 1d7qB4 HIS 10 HB3 -0.11 0.01 0.06 -0.04 3.20 3.12 1d7qB4 HIS 10 HD2 -0.02 0.07 -0.11 -0.04 6.97 6.87 1d7qB4 HIS 10 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 1d7qB4 THR 11 H -0.07 0.22 -0.05 -0.55 8.28 7.84 1d7qB4 THR 11 HA -0.03 0.10 0.46 -0.75 4.39 4.16 1d7qB4 THR 11 HB -0.03 0.04 0.02 -0.04 4.32 4.31 1d7qB4 THR 11 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 1d7qB4 ASP 12 H -0.20 -0.00 -0.21 -0.55 8.40 7.44 1d7qB4 ASP 12 HA -0.08 0.26 0.86 -0.75 4.63 4.91 1d7qB4 ASP 12 HB2 -0.15 -0.09 0.11 -0.04 2.71 2.54 1d7qB4 ASP 12 HB3 -0.12 0.04 0.08 -0.04 2.70 2.66 1d7qB4 PRO 13 HA 0.04 -0.01 0.38 -0.51 4.44 4.34 1d7qB4 PRO 13 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.15 1d7qB4 PRO 13 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1d7qB4 PRO 13 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1d7qB4 PRO 13 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1d7qB4 PRO 13 HD2 -0.05 0.11 0.24 -0.04 3.68 3.94 1d7qB4 PRO 13 HD3 -0.05 0.25 -0.33 -0.04 3.65 3.48 1d7qB4 MET 14 H 0.05 0.09 0.07 -0.55 8.47 8.14 1d7qB4 MET 14 HA 0.00 0.14 0.20 -0.75 4.52 4.11 1d7qB4 MET 14 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 1d7qB4 MET 14 HB3 0.02 0.01 0.07 -0.04 2.03 2.09 1d7qB4 MET 14 HG2 0.01 0.00 0.03 -0.04 2.63 2.64 1d7qB4 MET 14 HG3 0.02 0.04 0.01 -0.04 2.56 2.59 1d7qB4 MET 14 HE3 0.04 0.00 -0.00 -0.04 2.10 2.10