============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 -5.041 -1.779 -16.649 -99.200 -91.000 HIS 2 0.900 -1.444 3.446 -19.042 -99.200 -91.000 HIS 3 0.900 -5.307 0.337 -24.738 -99.200 -91.000 HIS 4 0.900 -5.786 8.240 -25.719 -99.200 -91.000 HIS 5 0.900 1.871 4.688 -24.490 -99.200 -91.000 HIS 9 0.900 10.456 18.104 -27.725 -99.200 -91.000 HIS 14 0.900 14.218 20.315 -12.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qrjA1 HIS 1 H 0.15 0.00 0.11 -0.55 8.41 8.12 1qrjA1 HIS 1 HA 0.12 -0.04 0.15 -0.75 4.63 4.10 1qrjA1 HIS 1 HB2 -0.02 0.02 -0.05 -0.04 3.26 3.18 1qrjA1 HIS 1 HB3 -0.02 -0.17 0.06 -0.04 3.20 3.03 1qrjA1 HIS 1 HD2 0.00 0.01 0.02 -0.04 6.97 6.95 1qrjA1 HIS 1 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 1qrjA1 HIS 2 H 0.15 0.01 0.10 -0.55 8.41 8.13 1qrjA1 HIS 2 HA 0.05 0.25 1.00 -0.75 4.63 5.18 1qrjA1 HIS 2 HB2 0.03 0.06 -0.03 -0.04 3.26 3.28 1qrjA1 HIS 2 HB3 0.02 0.03 -0.04 -0.04 3.20 3.16 1qrjA1 HIS 2 HD2 -0.14 0.31 -0.08 -0.04 6.97 7.00 1qrjA1 HIS 2 HE1 0.04 0.01 0.04 -0.04 7.75 7.79 1qrjA1 HIS 3 H -1.02 0.04 0.12 -0.55 8.41 7.00 1qrjA1 HIS 3 HA -0.35 0.00 0.41 -0.75 4.63 3.94 1qrjA1 HIS 3 HB2 -0.11 -0.07 -0.30 -0.04 3.26 2.73 1qrjA1 HIS 3 HB3 -0.07 0.13 0.26 -0.04 3.20 3.48 1qrjA1 HIS 3 HD2 -0.01 -0.00 -0.05 -0.04 6.97 6.86 1qrjA1 HIS 3 HE1 -0.05 -0.00 -0.00 -0.04 7.75 7.65 1qrjA1 HIS 4 H 0.15 0.73 0.04 -0.55 8.41 8.78 1qrjA1 HIS 4 HA -0.04 -0.02 0.32 -0.75 4.63 4.13 1qrjA1 HIS 4 HB2 0.05 0.14 0.11 -0.04 3.26 3.51 1qrjA1 HIS 4 HB3 0.04 0.03 -0.11 -0.04 3.20 3.12 1qrjA1 HIS 4 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 1qrjA1 HIS 4 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 1qrjA1 HIS 5 H -0.15 -0.06 0.14 -0.55 8.41 7.80 1qrjA1 HIS 5 HA 0.05 0.19 0.83 -0.75 4.63 4.95 1qrjA1 HIS 5 HB2 -0.07 -0.09 0.04 -0.04 3.26 3.11 1qrjA1 HIS 5 HB3 -0.04 0.07 0.02 -0.04 3.20 3.21 1qrjA1 HIS 5 HD2 -0.06 -0.04 -0.02 -0.04 6.97 6.80 1qrjA1 HIS 5 HE1 0.08 -0.05 0.02 -0.04 7.75 7.75 1qrjA1 SER 6 H -0.08 -0.02 0.16 -0.55 8.46 7.97 1qrjA1 SER 6 HA -0.09 -0.03 0.41 -0.75 4.49 4.03 1qrjA1 SER 6 HB2 -0.04 -0.03 -0.46 -0.04 3.95 3.38 1qrjA1 SER 6 HB3 -0.00 0.18 0.06 -0.04 3.93 4.13 1qrjA1 SER 7 H -0.02 0.07 0.18 -0.55 8.46 8.15 1qrjA1 SER 7 HA -0.00 0.26 0.92 -0.75 4.49 4.91 1qrjA1 SER 7 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 1qrjA1 SER 7 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.91 1qrjA1 GLY 8 H 0.03 0.31 0.24 -0.55 8.43 8.46 1qrjA1 GLY 8 HA2 0.04 0.06 0.45 -0.51 4.01 4.06 1qrjA1 GLY 8 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 1qrjA1 HIS 9 H 0.08 0.31 0.23 -0.55 8.41 8.48 1qrjA1 HIS 9 HA -0.01 0.15 0.62 -0.75 4.63 4.63 1qrjA1 HIS 9 HB2 -0.01 0.01 -0.30 -0.04 3.26 2.93 1qrjA1 HIS 9 HB3 -0.01 -0.01 -0.07 -0.04 3.20 3.07 1qrjA1 HIS 9 HD2 -0.01 0.06 0.13 -0.04 6.97 7.11 1qrjA1 HIS 9 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 1qrjA1 ILE 10 H -0.76 0.36 0.18 -0.55 8.25 7.48 1qrjA1 ILE 10 HA -0.06 0.07 0.48 -0.75 4.18 3.92 1qrjA1 ILE 10 HB -0.06 0.18 -0.18 -0.04 1.89 1.79 1qrjA1 ILE 10 HG12 -0.06 0.20 -0.02 -0.04 1.49 1.57 1qrjA1 ILE 10 HG13 -0.07 -0.24 0.03 -0.04 1.21 0.88 1qrjA1 ILE 10 HG23 -0.13 0.03 -0.21 -0.04 0.93 0.58 1qrjA1 ILE 10 HD13 -0.03 0.01 0.11 -0.04 0.88 0.93 1qrjA1 GLU 11 H -0.06 0.12 0.11 -0.55 8.60 8.23 1qrjA1 GLU 11 HA -0.05 0.11 0.51 -0.75 4.29 4.11 1qrjA1 GLU 11 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.14 1qrjA1 GLU 11 HB3 -0.05 0.05 0.02 -0.04 1.99 1.97 1qrjA1 GLU 11 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 1qrjA1 GLU 11 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1qrjA1 GLY 12 H -0.08 0.03 -0.07 -0.55 8.43 7.76 1qrjA1 GLY 12 HA2 -0.08 -0.04 0.25 -0.51 4.01 3.63 1qrjA1 GLY 12 HA3 -0.07 0.24 0.80 -0.51 4.01 4.48 1qrjA1 ARG 13 H -0.12 0.16 -0.05 -0.55 8.46 7.90 1qrjA1 ARG 13 HA -0.24 0.15 0.62 -0.75 4.34 4.12 1qrjA1 ARG 13 HB2 -0.19 0.09 -0.14 -0.04 1.90 1.62 1qrjA1 ARG 13 HB3 -0.25 -0.01 0.06 -0.04 1.80 1.55 1qrjA1 ARG 13 HG2 -0.98 0.02 -0.05 -0.04 1.67 0.62 1qrjA1 ARG 13 HG3 -0.75 0.01 -0.06 -0.04 1.67 0.83 1qrjA1 ARG 13 HD2 -0.13 0.03 0.00 -0.04 3.22 3.08 1qrjA1 ARG 13 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.02 1qrjA1 HIS 14 H -0.08 0.17 0.03 -0.55 8.41 7.99 1qrjA1 HIS 14 HA -0.01 0.02 0.31 -0.75 4.63 4.19 1qrjA1 HIS 14 HB2 -0.01 0.03 0.18 -0.04 3.26 3.42 1qrjA1 HIS 14 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.21 1qrjA1 HIS 14 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.83 1qrjA1 HIS 14 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1qrjA1 MET 15 H -0.01 -0.08 -0.40 -0.55 8.47 7.42 1qrjA1 MET 15 HA 0.03 0.12 0.15 -0.75 4.52 4.07 1qrjA1 MET 15 HB2 0.11 0.31 0.10 -0.04 2.15 2.64 1qrjA1 MET 15 HB3 0.00 0.01 -0.18 -0.04 2.03 1.82 1qrjA1 MET 15 HG2 0.02 0.01 0.02 -0.04 2.63 2.64 1qrjA1 MET 15 HG3 0.00 -0.06 0.01 -0.04 2.56 2.47 1qrjA1 MET 15 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08