============================================================================= 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 -45.669 7.078 -44.566 -99.200 -91.000 HIS 6 0.900 -51.298 4.815 -43.071 -99.200 -91.000 HIS 7 0.900 -51.351 -4.501 -43.494 -99.200 -91.000 HIS 8 0.900 -44.923 -1.299 -38.896 -99.200 -91.000 HIS 9 0.900 -47.518 -9.199 -43.097 -99.200 -91.000 HIS 10 0.900 -40.049 -10.816 -40.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qB9 MET 1 HA -0.02 -0.06 0.17 -0.75 4.52 3.85 1d7qB9 MET 1 HB2 -0.03 0.01 0.07 -0.04 2.15 2.16 1d7qB9 MET 1 HB3 -0.03 0.01 0.16 -0.04 2.03 2.13 1d7qB9 MET 1 HG2 -0.03 -0.05 -0.03 -0.04 2.63 2.47 1d7qB9 MET 1 HG3 -0.02 0.01 -0.09 -0.04 2.56 2.41 1d7qB9 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1d7qB9 ARG 2 H -0.03 0.13 0.02 -0.55 8.46 8.02 1d7qB9 ARG 2 HA -0.08 0.14 0.52 -0.75 4.34 4.16 1d7qB9 ARG 2 HB2 -0.05 0.00 0.11 -0.04 1.90 1.93 1d7qB9 ARG 2 HB3 -0.04 -0.01 0.20 -0.04 1.80 1.91 1d7qB9 ARG 2 HG2 -0.08 -0.04 -0.02 -0.04 1.67 1.49 1d7qB9 ARG 2 HG3 -0.16 0.04 -0.11 -0.04 1.67 1.40 1d7qB9 ARG 2 HD2 -0.21 -0.03 -0.03 -0.04 3.22 2.91 1d7qB9 ARG 2 HD3 -0.12 0.05 -0.03 -0.04 3.22 3.09 1d7qB9 GLY 3 H -0.05 0.59 0.12 -0.55 8.43 8.54 1d7qB9 GLY 3 HA2 -0.01 0.06 0.48 -0.51 4.01 4.03 1d7qB9 GLY 3 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 1d7qB9 SER 4 H -0.06 0.23 0.09 -0.55 8.46 8.17 1d7qB9 SER 4 HA 0.05 0.07 0.62 -0.75 4.49 4.48 1d7qB9 SER 4 HB2 0.02 0.22 -0.04 -0.04 3.95 4.11 1d7qB9 SER 4 HB3 0.08 -0.09 0.08 -0.04 3.93 3.96 1d7qB9 HIS 5 H 0.20 0.07 0.12 -0.55 8.41 8.26 1d7qB9 HIS 5 HA -0.02 0.12 0.55 -0.75 4.63 4.53 1d7qB9 HIS 5 HB2 0.15 -0.04 0.19 -0.04 3.26 3.52 1d7qB9 HIS 5 HB3 0.02 0.00 0.02 -0.04 3.20 3.20 1d7qB9 HIS 5 HD2 0.04 0.01 -0.02 -0.04 6.97 6.95 1d7qB9 HIS 5 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1d7qB9 HIS 6 H 0.42 -0.03 0.09 -0.55 8.41 8.35 1d7qB9 HIS 6 HA 0.11 0.14 0.58 -0.75 4.63 4.71 1d7qB9 HIS 6 HB2 0.06 0.00 0.04 -0.04 3.26 3.33 1d7qB9 HIS 6 HB3 0.08 -0.07 0.12 -0.04 3.20 3.29 1d7qB9 HIS 6 HD2 0.04 0.00 0.01 -0.04 6.97 6.99 1d7qB9 HIS 6 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.68 1d7qB9 HIS 7 H 0.26 0.04 0.07 -0.55 8.41 8.23 1d7qB9 HIS 7 HA 0.07 -0.06 0.40 -0.75 4.63 4.29 1d7qB9 HIS 7 HB2 0.07 -0.09 -0.33 -0.04 3.26 2.87 1d7qB9 HIS 7 HB3 0.04 0.13 0.07 -0.04 3.20 3.40 1d7qB9 HIS 7 HD2 0.02 -0.03 0.06 -0.04 6.97 6.98 1d7qB9 HIS 7 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 1d7qB9 HIS 8 H -0.05 0.11 0.12 -0.55 8.41 8.05 1d7qB9 HIS 8 HA -0.02 0.29 0.90 -0.75 4.63 5.04 1d7qB9 HIS 8 HB2 -0.04 -0.08 0.03 -0.04 3.26 3.13 1d7qB9 HIS 8 HB3 -0.04 -0.04 -0.12 -0.04 3.20 2.96 1d7qB9 HIS 8 HD2 -0.00 -0.09 -0.20 -0.04 6.97 6.63 1d7qB9 HIS 8 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1d7qB9 HIS 9 H 0.06 0.33 0.09 -0.55 8.41 8.35 1d7qB9 HIS 9 HA -0.03 0.09 0.86 -0.75 4.63 4.80 1d7qB9 HIS 9 HB2 -0.08 0.01 -0.16 -0.04 3.26 3.00 1d7qB9 HIS 9 HB3 0.01 0.05 -0.07 -0.04 3.20 3.15 1d7qB9 HIS 9 HD2 -0.00 -0.13 0.09 -0.04 6.97 6.88 1d7qB9 HIS 9 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1d7qB9 HIS 10 H 0.24 0.13 0.11 -0.55 8.41 8.34 1d7qB9 HIS 10 HA 0.07 0.01 0.29 -0.75 4.63 4.25 1d7qB9 HIS 10 HB2 0.04 -0.05 -0.18 -0.04 3.26 3.03 1d7qB9 HIS 10 HB3 0.04 0.21 0.24 -0.04 3.20 3.65 1d7qB9 HIS 10 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1d7qB9 HIS 10 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1d7qB9 THR 11 H 0.07 -0.00 -0.07 -0.55 8.28 7.73 1d7qB9 THR 11 HA 0.12 0.27 0.71 -0.75 4.39 4.74 1d7qB9 THR 11 HB -0.01 0.02 -0.11 -0.04 4.32 4.19 1d7qB9 THR 11 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1d7qB9 ASP 12 H 0.00 -0.05 -0.05 -0.55 8.40 7.76 1d7qB9 ASP 12 HA 0.01 0.25 0.86 -0.75 4.63 5.00 1d7qB9 ASP 12 HB2 -0.02 0.04 0.05 -0.04 2.71 2.74 1d7qB9 ASP 12 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1d7qB9 PRO 13 HA 0.01 0.07 0.34 -0.51 4.44 4.36 1d7qB9 PRO 13 HB2 0.07 0.02 -0.06 -0.04 2.28 2.27 1d7qB9 PRO 13 HB3 0.17 0.06 0.02 -0.04 2.02 2.23 1d7qB9 PRO 13 HG2 0.04 -0.01 0.03 -0.04 2.03 2.04 1d7qB9 PRO 13 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 1d7qB9 PRO 13 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 1d7qB9 PRO 13 HD3 0.09 0.29 -0.29 -0.04 3.65 3.70 1d7qB9 MET 14 H 0.01 0.14 -0.29 -0.55 8.47 7.77 1d7qB9 MET 14 HA -0.00 0.27 0.71 -0.75 4.52 4.75 1d7qB9 MET 14 HB2 0.01 -0.01 0.00 -0.04 2.15 2.11 1d7qB9 MET 14 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 1d7qB9 MET 14 HG2 0.01 0.07 -0.20 -0.04 2.63 2.47 1d7qB9 MET 14 HG3 0.01 -0.01 -0.06 -0.04 2.56 2.46 1d7qB9 MET 14 HE3 0.01 0.01 0.01 -0.04 2.10 2.09