============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -5.868 11.114 -3.827 -99.200 -91.000 HIS 7 0.900 -0.538 11.330 -2.189 -99.200 -91.000 TRP 11 1.040 1.979 5.226 0.323 -99.200 -91.000 TRP6 11 1.020 3.799 5.227 1.838 -99.200 -91.000 HIS 13 0.900 -8.166 -0.601 1.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA9 THR 1 HA -0.17 -0.05 0.19 -0.75 4.39 3.61 1cfgA9 THR 1 HB -0.26 0.00 -0.06 -0.04 4.32 3.96 1cfgA9 THR 1 HG23 -0.09 -0.01 0.01 -0.04 1.22 1.09 1cfgA9 ARG 2 H -0.19 0.08 0.09 -0.55 8.46 7.89 1cfgA9 ARG 2 HA -0.27 0.14 0.60 -0.75 4.34 4.06 1cfgA9 ARG 2 HB2 -0.10 -0.04 -0.03 -0.04 1.90 1.69 1cfgA9 ARG 2 HB3 -0.07 0.01 0.04 -0.04 1.80 1.75 1cfgA9 ARG 2 HG2 -0.07 0.00 -0.00 -0.04 1.67 1.56 1cfgA9 ARG 2 HG3 -0.04 -0.00 -0.01 -0.04 1.67 1.58 1cfgA9 ARG 2 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1cfgA9 ARG 2 HD3 -0.07 0.07 -0.10 -0.04 3.22 3.08 1cfgA9 TYR 3 H -0.12 0.22 0.06 -0.55 8.29 7.90 1cfgA9 TYR 3 HA -0.30 0.00 0.56 -0.75 4.56 4.07 1cfgA9 TYR 3 HB2 -0.24 0.04 0.19 -0.04 3.06 3.01 1cfgA9 TYR 3 HB3 -0.93 0.04 -0.01 -0.04 2.98 2.04 1cfgA9 TYR 3 HD2 -0.26 -0.03 -0.00 -0.04 7.15 6.81 1cfgA9 TYR 3 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 1cfgA9 LEU 4 H 0.08 0.09 -0.10 -0.55 8.37 7.90 1cfgA9 LEU 4 HA 0.08 0.11 0.40 -0.75 4.35 4.19 1cfgA9 LEU 4 HB2 0.08 -0.05 0.17 -0.04 1.64 1.80 1cfgA9 LEU 4 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 1cfgA9 LEU 4 HG 0.21 -0.15 -0.13 -0.04 1.64 1.53 1cfgA9 LEU 4 HD13 0.04 0.02 0.12 -0.04 0.93 1.06 1cfgA9 LEU 4 HD23 0.06 0.01 0.07 -0.04 0.89 0.99 1cfgA9 ARG 5 H 0.12 0.09 0.08 -0.55 8.46 8.20 1cfgA9 ARG 5 HA 0.14 0.14 0.48 -0.75 4.34 4.35 1cfgA9 ARG 5 HB2 0.07 0.01 0.09 -0.04 1.90 2.02 1cfgA9 ARG 5 HB3 0.06 -0.02 0.09 -0.04 1.80 1.89 1cfgA9 ARG 5 HG2 0.04 0.00 -0.01 -0.04 1.67 1.66 1cfgA9 ARG 5 HG3 0.04 0.00 -0.14 -0.04 1.67 1.53 1cfgA9 ARG 5 HD2 0.07 0.02 0.04 -0.04 3.22 3.31 1cfgA9 ARG 5 HD3 0.06 0.00 0.03 -0.04 3.22 3.27 1cfgA9 ILE 6 H 0.07 0.16 -0.04 -0.55 8.25 7.89 1cfgA9 ILE 6 HA -0.29 0.21 0.69 -0.75 4.18 4.04 1cfgA9 ILE 6 HB 0.14 0.01 0.02 -0.04 1.89 2.01 1cfgA9 ILE 6 HG12 0.02 -0.07 0.14 -0.04 1.49 1.54 1cfgA9 ILE 6 HG13 -0.01 -0.00 0.00 -0.04 1.21 1.16 1cfgA9 ILE 6 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 1cfgA9 ILE 6 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 1cfgA9 HIS 7 H -0.76 0.21 0.00 -0.55 8.41 7.31 1cfgA9 HIS 7 HA -0.10 0.13 0.65 -0.75 4.63 4.55 1cfgA9 HIS 7 HB2 0.13 -0.06 0.19 -0.04 3.26 3.48 1cfgA9 HIS 7 HB3 0.04 0.11 0.10 -0.04 3.20 3.41 1cfgA9 HIS 7 HD2 0.26 0.00 -0.03 -0.04 6.97 7.16 1cfgA9 HIS 7 HE1 0.13 0.22 -1.04 -0.04 7.75 7.01 1cfgA9 PRO 8 HA -2.92 0.08 0.45 -0.51 4.44 1.53 1cfgA9 PRO 8 HB2 -0.68 0.08 0.02 -0.04 2.28 1.66 1cfgA9 PRO 8 HB3 -1.25 0.05 0.08 -0.04 2.02 0.86 1cfgA9 PRO 8 HG2 -0.27 0.04 0.04 -0.04 2.03 1.81 1cfgA9 PRO 8 HG3 -0.23 0.07 0.01 -0.04 2.03 1.83 1cfgA9 PRO 8 HD2 -0.18 0.27 0.08 -0.04 3.68 3.82 1cfgA9 PRO 8 HD3 -0.21 -0.01 -0.61 -0.04 3.65 2.77 1cfgA9 GLN 9 H -0.34 0.13 -0.22 -0.55 8.47 7.49 1cfgA9 GLN 9 HA -0.17 0.11 0.48 -0.75 4.36 4.02 1cfgA9 GLN 9 HB2 -0.14 0.01 0.06 -0.04 2.15 2.04 1cfgA9 GLN 9 HB3 -0.11 0.02 -0.04 -0.04 2.02 1.85 1cfgA9 GLN 9 HG2 -0.07 -0.00 0.05 -0.04 2.40 2.33 1cfgA9 GLN 9 HG3 -0.08 0.04 -0.01 -0.04 2.39 2.30 1cfgA9 GLN 9 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1cfgA9 GLN 9 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 1cfgA9 SER 10 H -0.09 0.33 -0.01 -0.55 8.46 8.14 1cfgA9 SER 10 HA 0.09 0.13 0.54 -0.75 4.49 4.50 1cfgA9 SER 10 HB2 0.13 0.01 0.09 -0.04 3.95 4.14 1cfgA9 SER 10 HB3 0.28 0.03 -0.01 -0.04 3.93 4.20 1cfgA9 TRP 11 H 0.24 0.26 -0.03 -0.55 7.97 7.89 1cfgA9 TRP 11 HA 0.05 0.10 0.41 -0.75 4.62 4.43 1cfgA9 TRP 11 HB2 0.03 0.12 -0.19 -0.04 3.23 3.14 1cfgA9 TRP 11 HB3 0.02 0.03 -0.00 -0.04 3.23 3.24 1cfgA9 TRP 11 HD1 0.06 -0.01 -0.05 -0.04 7.22 7.18 1cfgA9 TRP 11 HE1 -0.09 -0.09 -0.16 -0.04 10.20 9.82 1cfgA9 TRP 11 HE3 0.01 0.02 -0.03 -0.04 7.59 7.54 1cfgA9 TRP 11 HZ2 -0.05 -0.03 -0.06 -0.04 7.44 7.26 1cfgA9 TRP 11 HZ3 -0.00 0.01 -0.00 -0.04 7.13 7.10 1cfgA9 TRP 11 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1cfgA9 VAL 12 H 0.13 0.12 -0.43 -0.55 8.24 7.51 1cfgA9 VAL 12 HA 0.15 0.09 0.23 -0.75 4.13 3.84 1cfgA9 VAL 12 HB 0.02 0.10 0.10 -0.04 2.12 2.30 1cfgA9 VAL 12 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.76 1cfgA9 VAL 12 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 1cfgA9 HIS 13 H 0.18 0.19 -0.25 -0.55 8.41 7.98 1cfgA9 HIS 13 HA 0.04 0.08 0.50 -0.75 4.63 4.49 1cfgA9 HIS 13 HB2 0.03 0.07 0.10 -0.04 3.26 3.41 1cfgA9 HIS 13 HB3 0.05 0.16 0.07 -0.04 3.20 3.44 1cfgA9 HIS 13 HD2 0.04 0.03 -0.06 -0.04 6.97 6.94 1cfgA9 HIS 13 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1cfgA9 GLN 14 H 0.05 0.28 -0.11 -0.55 8.47 8.14 1cfgA9 GLN 14 HA -0.13 0.05 0.55 -0.75 4.36 4.08 1cfgA9 GLN 14 HB2 0.08 0.07 0.14 -0.04 2.15 2.39 1cfgA9 GLN 14 HB3 0.09 0.15 0.02 -0.04 2.02 2.24 1cfgA9 GLN 14 HG2 0.05 -0.00 -0.01 -0.04 2.40 2.39 1cfgA9 GLN 14 HG3 0.01 -0.01 0.06 -0.04 2.39 2.40 1cfgA9 GLN 14 HE21 0.02 0.01 0.01 -0.04 6.97 6.98 1cfgA9 GLN 14 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.66 1cfgA9 ILE 15 H 0.03 0.17 -0.42 -0.55 8.25 7.48 1cfgA9 ILE 15 HA 0.03 0.10 0.51 -0.75 4.18 4.06 1cfgA9 ILE 15 HB 0.09 0.17 0.15 -0.04 1.89 2.26 1cfgA9 ILE 15 HG12 0.08 -0.01 -0.00 -0.04 1.49 1.51 1cfgA9 ILE 15 HG13 0.19 -0.02 -0.12 -0.04 1.21 1.22 1cfgA9 ILE 15 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1cfgA9 ILE 15 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1cfgA9 ALA 16 H 0.00 0.31 0.00 -0.55 8.40 8.17 1cfgA9 ALA 16 HA 0.00 0.09 0.50 -0.75 4.34 4.18 1cfgA9 ALA 16 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 1cfgA9 LEU 17 H -0.11 0.24 -0.15 -0.55 8.37 7.81 1cfgA9 LEU 17 HA -0.07 0.07 0.40 -0.75 4.35 4.00 1cfgA9 LEU 17 HB2 -0.25 0.01 0.12 -0.04 1.64 1.48 1cfgA9 LEU 17 HB3 -0.26 0.06 0.34 -0.04 1.64 1.74 1cfgA9 LEU 17 HG -0.11 -0.03 0.03 -0.04 1.64 1.49 1cfgA9 LEU 17 HD13 -0.03 0.01 -0.27 -0.04 0.93 0.60 1cfgA9 LEU 17 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1cfgA9 ARG 18 H -0.04 0.18 -0.32 -0.55 8.46 7.72 1cfgA9 ARG 18 HA -0.02 0.07 0.42 -0.75 4.34 4.06 1cfgA9 ARG 18 HB2 -0.02 0.04 0.10 -0.04 1.90 1.99 1cfgA9 ARG 18 HB3 -0.01 0.09 0.03 -0.04 1.80 1.87 1cfgA9 ARG 18 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 1cfgA9 ARG 18 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.65 1cfgA9 ARG 18 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1cfgA9 ARG 18 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1cfgA9 MET 19 H -0.01 0.01 -0.62 -0.55 8.47 7.30 1cfgA9 MET 19 HA -0.00 0.05 0.40 -0.75 4.52 4.22 1cfgA9 MET 19 HB2 -0.00 -0.09 0.25 -0.04 2.15 2.27 1cfgA9 MET 19 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1cfgA9 MET 19 HG2 0.01 0.07 0.05 -0.04 2.63 2.71 1cfgA9 MET 19 HG3 0.01 -0.07 0.01 -0.04 2.56 2.47 1cfgA9 MET 19 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1cfgA9 GLU 20 H -0.01 0.23 -0.28 -0.55 8.60 7.99 1cfgA9 GLU 20 HA 0.00 -0.01 0.27 -0.75 4.29 3.80 1cfgA9 GLU 20 HB2 -0.01 0.15 0.18 -0.04 2.09 2.37 1cfgA9 GLU 20 HB3 -0.01 0.17 0.04 -0.04 1.99 2.15 1cfgA9 GLU 20 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1cfgA9 GLU 20 HG3 0.01 -0.04 0.07 -0.04 2.34 2.33 1cfgA9 VAL 21 H -0.00 0.35 -0.77 -0.55 8.24 7.27 1cfgA9 VAL 21 HA 0.00 0.08 0.63 -0.75 4.13 4.09 1cfgA9 VAL 21 HB -0.00 0.09 0.13 -0.04 2.12 2.29 1cfgA9 VAL 21 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1cfgA9 VAL 21 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1cfgA9 LEU 22 H 0.00 0.14 -0.03 -0.55 8.37 7.94 1cfgA9 LEU 22 HA 0.00 0.14 0.12 -0.75 4.35 3.86 1cfgA9 LEU 22 HB2 0.00 0.01 0.06 -0.04 1.64 1.66 1cfgA9 LEU 22 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1cfgA9 LEU 22 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1cfgA9 LEU 22 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1cfgA9 LEU 22 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89