============================================================================= 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 -32.263 58.413 3.161 -99.200 -91.000 HIS 6 0.900 -37.417 55.622 10.286 -99.200 -91.000 HIS 7 0.900 -41.179 56.615 5.221 -99.200 -91.000 HIS 8 0.900 -36.398 64.103 3.157 -99.200 -91.000 HIS 9 0.900 -40.614 63.982 -0.776 -99.200 -91.000 HIS 10 0.900 -36.050 55.594 -1.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB5 MET 1 HA 0.02 0.00 0.12 -0.75 4.52 3.90 1d7qB5 MET 1 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 1d7qB5 MET 1 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 1d7qB5 MET 1 HG2 0.01 0.02 0.13 -0.04 2.63 2.74 1d7qB5 MET 1 HG3 0.01 0.00 0.05 -0.04 2.56 2.58 1d7qB5 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1d7qB5 ARG 2 H 0.01 0.14 -0.00 -0.55 8.46 8.06 1d7qB5 ARG 2 HA 0.01 0.07 0.44 -0.75 4.34 4.09 1d7qB5 ARG 2 HB2 0.00 0.00 -0.43 -0.04 1.90 1.43 1d7qB5 ARG 2 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 1d7qB5 ARG 2 HG2 0.00 -0.04 0.15 -0.04 1.67 1.74 1d7qB5 ARG 2 HG3 0.00 0.12 0.13 -0.04 1.67 1.89 1d7qB5 ARG 2 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1d7qB5 ARG 2 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1d7qB5 GLY 3 H 0.00 0.16 0.00 -0.55 8.43 8.04 1d7qB5 GLY 3 HA2 -0.00 0.13 0.52 -0.51 4.01 4.15 1d7qB5 GLY 3 HA3 -0.02 0.04 0.37 -0.51 4.01 3.90 1d7qB5 SER 4 H 0.02 0.17 0.11 -0.55 8.46 8.22 1d7qB5 SER 4 HA -0.00 0.16 0.98 -0.75 4.49 4.88 1d7qB5 SER 4 HB2 0.02 0.02 0.10 -0.04 3.95 4.06 1d7qB5 SER 4 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1d7qB5 HIS 5 H 0.08 0.09 0.14 -0.55 8.41 8.18 1d7qB5 HIS 5 HA 0.04 0.05 0.39 -0.75 4.63 4.35 1d7qB5 HIS 5 HB2 0.01 0.01 0.13 -0.04 3.26 3.38 1d7qB5 HIS 5 HB3 0.03 0.05 -0.08 -0.04 3.20 3.16 1d7qB5 HIS 5 HD2 0.05 -0.11 -0.00 -0.04 6.97 6.87 1d7qB5 HIS 5 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1d7qB5 HIS 6 H 0.37 0.02 0.08 -0.55 8.41 8.34 1d7qB5 HIS 6 HA 0.04 0.09 0.46 -0.75 4.63 4.46 1d7qB5 HIS 6 HB2 0.06 0.20 -0.33 -0.04 3.26 3.15 1d7qB5 HIS 6 HB3 0.08 -0.03 0.01 -0.04 3.20 3.22 1d7qB5 HIS 6 HD2 -0.16 -0.03 0.01 -0.04 6.97 6.74 1d7qB5 HIS 6 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.65 1d7qB5 HIS 7 H 0.32 0.23 0.18 -0.55 8.41 8.59 1d7qB5 HIS 7 HA 0.07 0.06 0.52 -0.75 4.63 4.52 1d7qB5 HIS 7 HB2 -0.03 -0.02 -0.28 -0.04 3.26 2.89 1d7qB5 HIS 7 HB3 -0.01 0.03 -0.10 -0.04 3.20 3.08 1d7qB5 HIS 7 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1d7qB5 HIS 7 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 1d7qB5 HIS 8 H -0.05 0.14 0.01 -0.55 8.41 7.97 1d7qB5 HIS 8 HA -0.16 0.16 0.54 -0.75 4.63 4.41 1d7qB5 HIS 8 HB2 0.14 -0.06 -0.36 -0.04 3.26 2.94 1d7qB5 HIS 8 HB3 0.05 -0.07 0.00 -0.04 3.20 3.15 1d7qB5 HIS 8 HD2 0.03 0.18 0.17 -0.04 6.97 7.31 1d7qB5 HIS 8 HE1 0.04 -0.00 0.00 -0.04 7.75 7.75 1d7qB5 HIS 9 H 0.14 0.07 0.01 -0.55 8.41 8.08 1d7qB5 HIS 9 HA -0.02 0.18 0.54 -0.75 4.63 4.58 1d7qB5 HIS 9 HB2 0.09 -0.10 0.02 -0.04 3.26 3.23 1d7qB5 HIS 9 HB3 0.02 -0.02 0.03 -0.04 3.20 3.19 1d7qB5 HIS 9 HD2 0.10 -0.05 -0.10 -0.04 6.97 6.88 1d7qB5 HIS 9 HE1 -0.05 -0.03 0.05 -0.04 7.75 7.67 1d7qB5 HIS 10 H 0.20 0.10 0.11 -0.55 8.41 8.28 1d7qB5 HIS 10 HA 0.03 0.05 0.33 -0.75 4.63 4.28 1d7qB5 HIS 10 HB2 -0.02 -0.15 -0.37 -0.04 3.26 2.68 1d7qB5 HIS 10 HB3 -0.01 0.09 0.21 -0.04 3.20 3.45 1d7qB5 HIS 10 HD2 -0.11 -0.09 -0.03 -0.04 6.97 6.69 1d7qB5 HIS 10 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1d7qB5 THR 11 H 0.01 -0.03 -0.04 -0.55 8.28 7.68 1d7qB5 THR 11 HA 0.03 0.06 0.32 -0.75 4.39 4.05 1d7qB5 THR 11 HB -0.02 0.05 -0.05 -0.04 4.32 4.26 1d7qB5 THR 11 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1d7qB5 ASP 12 H 0.02 0.08 0.14 -0.55 8.40 8.09 1d7qB5 ASP 12 HA 0.02 0.05 0.36 -0.75 4.63 4.30 1d7qB5 ASP 12 HB2 0.00 0.15 0.17 -0.04 2.71 2.99 1d7qB5 ASP 12 HB3 0.01 -0.00 0.06 -0.04 2.70 2.73 1d7qB5 PRO 13 HA 0.11 0.06 0.34 -0.51 4.44 4.44 1d7qB5 PRO 13 HB2 0.03 0.00 0.21 -0.04 2.28 2.49 1d7qB5 PRO 13 HB3 0.04 0.03 0.12 -0.04 2.02 2.18 1d7qB5 PRO 13 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1d7qB5 PRO 13 HG3 0.03 0.00 0.10 -0.04 2.03 2.12 1d7qB5 PRO 13 HD2 0.02 0.04 0.16 -0.04 3.68 3.87 1d7qB5 PRO 13 HD3 0.04 0.10 0.16 -0.04 3.65 3.91 1d7qB5 MET 14 H 0.05 0.59 0.24 -0.55 8.47 8.80 1d7qB5 MET 14 HA 0.03 0.04 0.18 -0.75 4.52 4.02 1d7qB5 MET 14 HB2 0.02 0.19 0.09 -0.04 2.15 2.42 1d7qB5 MET 14 HB3 0.02 -0.03 0.06 -0.04 2.03 2.04 1d7qB5 MET 14 HG2 0.06 0.02 -0.06 -0.04 2.63 2.60 1d7qB5 MET 14 HG3 0.04 0.02 -0.35 -0.04 2.56 2.23 1d7qB5 MET 14 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06