============================================================================= 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 -7.186 11.816 -3.326 -99.200 -91.000 HIS 7 0.900 -0.701 11.223 -2.231 -99.200 -91.000 TRP 11 1.040 1.791 5.116 -0.105 -99.200 -91.000 TRP6 11 1.020 3.776 5.078 1.187 -99.200 -91.000 HIS 13 0.900 -8.350 -0.110 2.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA6 THR 1 HA -0.23 -0.06 0.14 -0.75 4.39 3.49 1cfgA6 THR 1 HB -0.24 -0.03 -0.04 -0.04 4.32 3.97 1cfgA6 THR 1 HG23 -0.15 -0.00 0.00 -0.04 1.22 1.02 1cfgA6 ARG 2 H -0.23 0.11 0.04 -0.55 8.46 7.83 1cfgA6 ARG 2 HA -0.19 0.15 0.64 -0.75 4.34 4.18 1cfgA6 ARG 2 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.83 1cfgA6 ARG 2 HB3 -0.05 0.04 0.06 -0.04 1.80 1.81 1cfgA6 ARG 2 HG2 -0.07 -0.02 0.06 -0.04 1.67 1.59 1cfgA6 ARG 2 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 1cfgA6 ARG 2 HD2 -0.10 0.08 -0.14 -0.04 3.22 3.02 1cfgA6 ARG 2 HD3 -0.12 -0.05 -0.05 -0.04 3.22 2.96 1cfgA6 TYR 3 H 0.06 0.23 -0.02 -0.55 8.29 8.00 1cfgA6 TYR 3 HA -0.28 -0.05 0.34 -0.75 4.56 3.82 1cfgA6 TYR 3 HB2 -0.19 0.05 0.20 -0.04 3.06 3.07 1cfgA6 TYR 3 HB3 -0.60 -0.00 0.02 -0.04 2.98 2.36 1cfgA6 TYR 3 HD2 -0.13 -0.07 0.02 -0.04 7.15 6.93 1cfgA6 TYR 3 HE2 -0.03 -0.04 0.03 -0.04 6.85 6.78 1cfgA6 LEU 4 H 0.09 0.10 0.09 -0.55 8.37 8.10 1cfgA6 LEU 4 HA 0.08 0.10 0.22 -0.75 4.35 3.99 1cfgA6 LEU 4 HB2 0.12 -0.09 0.21 -0.04 1.64 1.83 1cfgA6 LEU 4 HB3 0.06 0.03 0.13 -0.04 1.64 1.82 1cfgA6 LEU 4 HG 0.04 0.00 0.10 -0.04 1.64 1.74 1cfgA6 LEU 4 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1cfgA6 LEU 4 HD23 0.07 0.02 0.13 -0.04 0.89 1.07 1cfgA6 ARG 5 H 0.11 0.11 0.11 -0.55 8.46 8.24 1cfgA6 ARG 5 HA 0.11 0.12 0.52 -0.75 4.34 4.34 1cfgA6 ARG 5 HB2 0.06 0.02 0.11 -0.04 1.90 2.04 1cfgA6 ARG 5 HB3 0.06 -0.02 0.12 -0.04 1.80 1.91 1cfgA6 ARG 5 HG2 0.04 0.01 -0.25 -0.04 1.67 1.42 1cfgA6 ARG 5 HG3 0.04 0.02 0.01 -0.04 1.67 1.69 1cfgA6 ARG 5 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.18 1cfgA6 ARG 5 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1cfgA6 ILE 6 H 0.12 0.17 -0.13 -0.55 8.25 7.86 1cfgA6 ILE 6 HA -0.32 0.19 0.62 -0.75 4.18 3.92 1cfgA6 ILE 6 HB 0.13 -0.02 -0.00 -0.04 1.89 1.96 1cfgA6 ILE 6 HG12 0.02 -0.06 0.06 -0.04 1.49 1.47 1cfgA6 ILE 6 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.06 1cfgA6 ILE 6 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 1cfgA6 ILE 6 HD13 0.07 0.02 -0.02 -0.04 0.88 0.90 1cfgA6 HIS 7 H -0.50 0.20 -0.00 -0.55 8.41 7.57 1cfgA6 HIS 7 HA -0.12 0.13 0.65 -0.75 4.63 4.53 1cfgA6 HIS 7 HB2 0.10 -0.05 0.17 -0.04 3.26 3.44 1cfgA6 HIS 7 HB3 0.05 0.06 0.04 -0.04 3.20 3.30 1cfgA6 HIS 7 HD2 0.21 0.02 -0.04 -0.04 6.97 7.11 1cfgA6 HIS 7 HE1 0.11 0.35 -0.85 -0.04 7.75 7.32 1cfgA6 PRO 8 HA -3.10 0.09 0.56 -0.51 4.44 1.48 1cfgA6 PRO 8 HB2 -0.73 0.08 0.02 -0.04 2.28 1.61 1cfgA6 PRO 8 HB3 -1.55 0.07 0.08 -0.04 2.02 0.57 1cfgA6 PRO 8 HG2 -0.29 0.05 0.04 -0.04 2.03 1.79 1cfgA6 PRO 8 HG3 -0.27 0.08 -0.01 -0.04 2.03 1.79 1cfgA6 PRO 8 HD2 -0.19 0.25 0.05 -0.04 3.68 3.75 1cfgA6 PRO 8 HD3 -0.23 0.01 -0.53 -0.04 3.65 2.86 1cfgA6 GLN 9 H -0.34 0.14 -0.17 -0.55 8.47 7.55 1cfgA6 GLN 9 HA -0.16 0.12 0.48 -0.75 4.36 4.05 1cfgA6 GLN 9 HB2 -0.13 0.04 0.06 -0.04 2.15 2.08 1cfgA6 GLN 9 HB3 -0.12 -0.03 -0.01 -0.04 2.02 1.81 1cfgA6 GLN 9 HG2 -0.08 -0.00 -0.01 -0.04 2.40 2.27 1cfgA6 GLN 9 HG3 -0.09 0.04 -0.04 -0.04 2.39 2.26 1cfgA6 GLN 9 HE21 -0.09 0.05 -0.06 -0.04 6.97 6.83 1cfgA6 GLN 9 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 1cfgA6 SER 10 H -0.08 0.27 -0.07 -0.55 8.46 8.04 1cfgA6 SER 10 HA 0.08 0.13 0.55 -0.75 4.49 4.50 1cfgA6 SER 10 HB2 0.13 -0.02 0.09 -0.04 3.95 4.10 1cfgA6 SER 10 HB3 0.27 0.07 0.04 -0.04 3.93 4.27 1cfgA6 TRP 11 H 0.22 0.27 -0.04 -0.55 7.97 7.87 1cfgA6 TRP 11 HA 0.06 0.10 0.41 -0.75 4.62 4.43 1cfgA6 TRP 11 HB2 0.03 0.14 -0.15 -0.04 3.23 3.22 1cfgA6 TRP 11 HB3 0.03 0.02 -0.01 -0.04 3.23 3.23 1cfgA6 TRP 11 HD1 0.06 -0.02 -0.04 -0.04 7.22 7.18 1cfgA6 TRP 11 HE1 -0.10 -0.11 -0.18 -0.04 10.20 9.77 1cfgA6 TRP 11 HE3 0.01 0.03 -0.02 -0.04 7.59 7.57 1cfgA6 TRP 11 HZ2 -0.05 -0.03 -0.07 -0.04 7.44 7.25 1cfgA6 TRP 11 HZ3 -0.00 0.02 -0.00 -0.04 7.13 7.10 1cfgA6 TRP 11 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1cfgA6 VAL 12 H 0.12 0.09 -0.39 -0.55 8.24 7.50 1cfgA6 VAL 12 HA 0.15 0.08 0.20 -0.75 4.13 3.80 1cfgA6 VAL 12 HB 0.01 0.11 0.12 -0.04 2.12 2.31 1cfgA6 VAL 12 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.75 1cfgA6 VAL 12 HG23 -0.05 0.07 0.05 -0.04 0.95 0.98 1cfgA6 HIS 13 H 0.19 0.18 -0.30 -0.55 8.41 7.94 1cfgA6 HIS 13 HA 0.03 0.07 0.54 -0.75 4.63 4.53 1cfgA6 HIS 13 HB2 0.03 0.10 0.13 -0.04 3.26 3.48 1cfgA6 HIS 13 HB3 0.06 0.13 0.10 -0.04 3.20 3.44 1cfgA6 HIS 13 HD2 0.03 0.03 0.00 -0.04 6.97 6.99 1cfgA6 HIS 13 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1cfgA6 GLN 14 H 0.12 0.29 -0.09 -0.55 8.47 8.24 1cfgA6 GLN 14 HA -0.05 0.01 0.36 -0.75 4.36 3.93 1cfgA6 GLN 14 HB2 0.09 0.03 0.14 -0.04 2.15 2.36 1cfgA6 GLN 14 HB3 0.13 0.15 0.09 -0.04 2.02 2.34 1cfgA6 GLN 14 HG2 0.06 -0.01 0.00 -0.04 2.40 2.41 1cfgA6 GLN 14 HG3 0.04 0.03 -0.14 -0.04 2.39 2.28 1cfgA6 GLN 14 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1cfgA6 GLN 14 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 1cfgA6 ILE 15 H 0.06 0.18 -0.68 -0.55 8.25 7.26 1cfgA6 ILE 15 HA 0.05 0.09 0.50 -0.75 4.18 4.07 1cfgA6 ILE 15 HB 0.09 0.22 0.11 -0.04 1.89 2.27 1cfgA6 ILE 15 HG12 0.11 -0.01 -0.03 -0.04 1.49 1.52 1cfgA6 ILE 15 HG13 0.20 -0.03 -0.14 -0.04 1.21 1.19 1cfgA6 ILE 15 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1cfgA6 ILE 15 HD13 0.10 -0.01 -0.02 -0.04 0.88 0.91 1cfgA6 ALA 16 H 0.02 0.35 0.03 -0.55 8.40 8.25 1cfgA6 ALA 16 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1cfgA6 ALA 16 HB3 -0.03 0.16 0.21 -0.04 1.41 1.70 1cfgA6 LEU 17 H -0.08 0.33 0.03 -0.55 8.37 8.11 1cfgA6 LEU 17 HA -0.05 0.07 0.38 -0.75 4.35 4.00 1cfgA6 LEU 17 HB2 -0.06 0.08 0.01 -0.04 1.64 1.62 1cfgA6 LEU 17 HB3 -0.08 0.02 0.06 -0.04 1.64 1.60 1cfgA6 LEU 17 HG -0.23 0.08 -0.23 -0.04 1.64 1.23 1cfgA6 LEU 17 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1cfgA6 LEU 17 HD23 -0.51 -0.02 -0.07 -0.04 0.89 0.25 1cfgA6 ARG 18 H -0.02 0.12 -0.56 -0.55 8.46 7.46 1cfgA6 ARG 18 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1cfgA6 ARG 18 HB2 0.00 -0.01 0.15 -0.04 1.90 1.99 1cfgA6 ARG 18 HB3 0.01 0.02 0.20 -0.04 1.80 1.99 1cfgA6 ARG 18 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1cfgA6 ARG 18 HG3 0.00 0.02 -0.27 -0.04 1.67 1.38 1cfgA6 ARG 18 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 1cfgA6 ARG 18 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1cfgA6 MET 19 H -0.00 0.09 -0.46 -0.55 8.47 7.55 1cfgA6 MET 19 HA 0.00 0.02 0.41 -0.75 4.52 4.20 1cfgA6 MET 19 HB2 0.00 0.00 0.35 -0.04 2.15 2.47 1cfgA6 MET 19 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 1cfgA6 MET 19 HG2 0.01 0.10 0.03 -0.04 2.63 2.73 1cfgA6 MET 19 HG3 0.01 -0.07 0.02 -0.04 2.56 2.48 1cfgA6 MET 19 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1cfgA6 GLU 20 H -0.01 0.24 -0.21 -0.55 8.60 8.07 1cfgA6 GLU 20 HA -0.00 -0.01 0.20 -0.75 4.29 3.72 1cfgA6 GLU 20 HB2 -0.02 0.17 0.14 -0.04 2.09 2.34 1cfgA6 GLU 20 HB3 -0.01 0.09 0.01 -0.04 1.99 2.03 1cfgA6 GLU 20 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1cfgA6 GLU 20 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 1cfgA6 VAL 21 H -0.00 0.25 -0.43 -0.55 8.24 7.50 1cfgA6 VAL 21 HA -0.00 -0.00 0.19 -0.75 4.13 3.56 1cfgA6 VAL 21 HB -0.00 0.12 0.05 -0.04 2.12 2.25 1cfgA6 VAL 21 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 1cfgA6 VAL 21 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1cfgA6 LEU 22 H -0.00 0.21 -0.14 -0.55 8.37 7.90 1cfgA6 LEU 22 HA 0.00 0.06 0.10 -0.75 4.35 3.75 1cfgA6 LEU 22 HB2 0.00 0.13 0.35 -0.04 1.64 2.08 1cfgA6 LEU 22 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1cfgA6 LEU 22 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1cfgA6 LEU 22 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1cfgA6 LEU 22 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88