============================================================================= 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 -27.982 11.822 -32.685 -99.200 -91.000 HIS 6 0.900 -23.151 14.583 -31.731 -99.200 -91.000 HIS 7 0.900 -28.713 18.489 -35.008 -99.200 -91.000 HIS 8 0.900 -29.342 24.479 -32.792 -99.200 -91.000 HIS 9 0.900 -34.734 19.183 -27.547 -99.200 -91.000 HIS 10 0.900 -36.292 24.251 -31.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB6 MET 1 HA -0.07 0.02 0.16 -0.75 4.52 3.88 1d7qB6 MET 1 HB2 -0.15 -0.01 0.01 -0.04 2.15 1.95 1d7qB6 MET 1 HB3 -0.20 -0.15 -0.14 -0.04 2.03 1.50 1d7qB6 MET 1 HG2 -0.07 0.03 -0.07 -0.04 2.63 2.48 1d7qB6 MET 1 HG3 -0.06 0.04 -0.02 -0.04 2.56 2.48 1d7qB6 MET 1 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 1d7qB6 ARG 2 H -0.21 0.10 0.01 -0.55 8.46 7.82 1d7qB6 ARG 2 HA -0.11 -0.05 0.33 -0.75 4.34 3.76 1d7qB6 ARG 2 HB2 -0.05 -0.02 -0.09 -0.04 1.90 1.70 1d7qB6 ARG 2 HB3 -0.05 0.24 0.11 -0.04 1.80 2.06 1d7qB6 ARG 2 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 1d7qB6 ARG 2 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1d7qB6 ARG 2 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1d7qB6 ARG 2 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1d7qB6 GLY 3 H -0.11 0.01 -0.08 -0.55 8.43 7.70 1d7qB6 GLY 3 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 1d7qB6 GLY 3 HA3 -0.02 0.14 0.33 -0.51 4.01 3.96 1d7qB6 SER 4 H -0.05 0.19 -0.07 -0.55 8.46 7.98 1d7qB6 SER 4 HA 0.14 0.05 0.45 -0.75 4.49 4.37 1d7qB6 SER 4 HB2 0.11 0.24 0.02 -0.04 3.95 4.28 1d7qB6 SER 4 HB3 0.09 -0.03 -0.09 -0.04 3.93 3.85 1d7qB6 HIS 5 H 0.27 0.31 0.14 -0.55 8.41 8.58 1d7qB6 HIS 5 HA -0.10 0.13 0.61 -0.75 4.63 4.51 1d7qB6 HIS 5 HB2 -0.16 -0.02 0.13 -0.04 3.26 3.18 1d7qB6 HIS 5 HB3 -0.09 0.08 -0.18 -0.04 3.20 2.97 1d7qB6 HIS 5 HD2 -0.11 0.04 -0.03 -0.04 6.97 6.82 1d7qB6 HIS 5 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.68 1d7qB6 HIS 6 H -0.16 0.18 0.16 -0.55 8.41 8.04 1d7qB6 HIS 6 HA -0.21 0.05 0.35 -0.75 4.63 4.06 1d7qB6 HIS 6 HB2 -0.73 -0.02 -0.44 -0.04 3.26 2.03 1d7qB6 HIS 6 HB3 -0.45 0.04 0.28 -0.04 3.20 3.02 1d7qB6 HIS 6 HD2 -0.14 0.02 0.06 -0.04 6.97 6.85 1d7qB6 HIS 6 HE1 -0.12 0.01 0.01 -0.04 7.75 7.59 1d7qB6 HIS 7 H -0.04 0.01 -0.26 -0.55 8.41 7.58 1d7qB6 HIS 7 HA -0.18 0.24 0.77 -0.75 4.63 4.71 1d7qB6 HIS 7 HB2 -0.03 -0.06 -0.23 -0.04 3.26 2.91 1d7qB6 HIS 7 HB3 -0.20 -0.08 0.01 -0.04 3.20 2.89 1d7qB6 HIS 7 HD2 0.03 -0.11 -0.06 -0.04 6.97 6.79 1d7qB6 HIS 7 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.63 1d7qB6 HIS 8 H -0.50 0.19 0.03 -0.55 8.41 7.59 1d7qB6 HIS 8 HA 0.05 0.16 0.88 -0.75 4.63 4.97 1d7qB6 HIS 8 HB2 0.02 0.05 0.03 -0.04 3.26 3.33 1d7qB6 HIS 8 HB3 0.04 0.03 0.02 -0.04 3.20 3.24 1d7qB6 HIS 8 HD2 0.03 0.03 0.01 -0.04 6.97 6.99 1d7qB6 HIS 8 HE1 -0.04 0.01 0.02 -0.04 7.75 7.70 1d7qB6 HIS 9 H 0.18 0.20 0.02 -0.55 8.41 8.26 1d7qB6 HIS 9 HA -0.13 0.04 0.32 -0.75 4.63 4.10 1d7qB6 HIS 9 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 1d7qB6 HIS 9 HB3 0.01 0.02 -0.14 -0.04 3.20 3.05 1d7qB6 HIS 9 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.78 1d7qB6 HIS 9 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 1d7qB6 HIS 10 H -0.48 0.14 0.09 -0.55 8.41 7.61 1d7qB6 HIS 10 HA -0.02 0.06 0.39 -0.75 4.63 4.31 1d7qB6 HIS 10 HB2 -0.12 0.01 0.21 -0.04 3.26 3.32 1d7qB6 HIS 10 HB3 -0.05 0.02 0.10 -0.04 3.20 3.23 1d7qB6 HIS 10 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 1d7qB6 HIS 10 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1d7qB6 THR 11 H 0.06 0.55 0.28 -0.55 8.28 8.63 1d7qB6 THR 11 HA 0.04 0.18 0.76 -0.75 4.39 4.61 1d7qB6 THR 11 HB 0.05 0.00 -0.01 -0.04 4.32 4.31 1d7qB6 THR 11 HG23 0.10 -0.01 -0.13 -0.04 1.22 1.14 1d7qB6 ASP 12 H 0.04 0.05 -0.02 -0.55 8.40 7.92 1d7qB6 ASP 12 HA 0.02 0.22 0.62 -0.75 4.63 4.73 1d7qB6 ASP 12 HB2 0.02 0.02 -0.23 -0.04 2.71 2.48 1d7qB6 ASP 12 HB3 0.02 -0.04 0.16 -0.04 2.70 2.80 1d7qB6 PRO 13 HA 0.00 0.05 0.38 -0.51 4.44 4.36 1d7qB6 PRO 13 HB2 -0.02 0.03 0.16 -0.04 2.28 2.41 1d7qB6 PRO 13 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1d7qB6 PRO 13 HG2 -0.01 0.04 0.05 -0.04 2.03 2.08 1d7qB6 PRO 13 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 1d7qB6 PRO 13 HD2 0.01 0.17 -0.04 -0.04 3.68 3.78 1d7qB6 PRO 13 HD3 0.02 0.10 -0.24 -0.04 3.65 3.49 1d7qB6 MET 14 H -0.01 0.48 0.28 -0.55 8.47 8.67 1d7qB6 MET 14 HA -0.01 0.24 0.72 -0.75 4.52 4.71 1d7qB6 MET 14 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 1d7qB6 MET 14 HB3 -0.00 -0.00 0.02 -0.04 2.03 2.01 1d7qB6 MET 14 HG2 -0.00 0.09 -0.54 -0.04 2.63 2.14 1d7qB6 MET 14 HG3 0.00 0.04 -0.34 -0.04 2.56 2.23 1d7qB6 MET 14 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99