============================================================================= 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 -7.706 13.930 1.565 -99.200 -91.000 HIS 7 0.900 -0.859 11.327 -2.173 -99.200 -91.000 TRP 11 1.040 1.648 5.111 -0.662 -99.200 -91.000 TRP6 11 1.020 3.697 4.992 0.522 -99.200 -91.000 HIS 13 0.900 -8.421 -0.161 2.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA13 THR 1 HA -0.25 -0.10 0.14 -0.75 4.39 3.43 1cfgA13 THR 1 HB -0.19 -0.04 -0.04 -0.04 4.32 4.00 1cfgA13 THR 1 HG23 -0.08 0.01 0.02 -0.04 1.22 1.13 1cfgA13 ARG 2 H -0.26 0.08 0.04 -0.55 8.46 7.76 1cfgA13 ARG 2 HA -0.22 0.12 0.50 -0.75 4.34 3.98 1cfgA13 ARG 2 HB2 -0.08 -0.02 0.17 -0.04 1.90 1.93 1cfgA13 ARG 2 HB3 -0.08 0.03 0.10 -0.04 1.80 1.81 1cfgA13 ARG 2 HG2 -0.11 -0.04 0.10 -0.04 1.67 1.58 1cfgA13 ARG 2 HG3 -0.08 0.03 0.05 -0.04 1.67 1.63 1cfgA13 ARG 2 HD2 -0.14 0.07 -0.08 -0.04 3.22 3.03 1cfgA13 ARG 2 HD3 -0.16 -0.08 0.08 -0.04 3.22 3.01 1cfgA13 TYR 3 H 0.03 0.20 0.13 -0.55 8.29 8.09 1cfgA13 TYR 3 HA -0.10 0.06 0.20 -0.75 4.56 3.97 1cfgA13 TYR 3 HB2 -0.04 -0.03 0.06 -0.04 3.06 3.01 1cfgA13 TYR 3 HB3 -0.09 0.02 0.15 -0.04 2.98 3.02 1cfgA13 TYR 3 HD2 -0.07 -0.08 0.02 -0.04 7.15 6.99 1cfgA13 TYR 3 HE2 -0.04 -0.07 0.02 -0.04 6.85 6.73 1cfgA13 LEU 4 H 0.09 0.04 -0.30 -0.55 8.37 7.65 1cfgA13 LEU 4 HA 0.09 0.07 0.35 -0.75 4.35 4.10 1cfgA13 LEU 4 HB2 0.06 -0.00 0.14 -0.04 1.64 1.79 1cfgA13 LEU 4 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 1cfgA13 LEU 4 HG 0.07 0.21 0.02 -0.04 1.64 1.90 1cfgA13 LEU 4 HD13 0.04 -0.04 0.08 -0.04 0.93 0.97 1cfgA13 LEU 4 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1cfgA13 ARG 5 H 0.10 0.10 0.11 -0.55 8.46 8.22 1cfgA13 ARG 5 HA 0.16 0.09 0.25 -0.75 4.34 4.09 1cfgA13 ARG 5 HB2 0.07 0.03 0.12 -0.04 1.90 2.08 1cfgA13 ARG 5 HB3 0.06 -0.03 0.14 -0.04 1.80 1.93 1cfgA13 ARG 5 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 1cfgA13 ARG 5 HG3 0.05 0.03 -0.24 -0.04 1.67 1.47 1cfgA13 ARG 5 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1cfgA13 ARG 5 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1cfgA13 ILE 6 H 0.12 0.19 -0.56 -0.55 8.25 7.45 1cfgA13 ILE 6 HA -0.33 0.18 0.70 -0.75 4.18 3.98 1cfgA13 ILE 6 HB 0.12 -0.02 -0.00 -0.04 1.89 1.94 1cfgA13 ILE 6 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 1cfgA13 ILE 6 HG13 -0.03 0.01 -0.12 -0.04 1.21 1.02 1cfgA13 ILE 6 HG23 0.06 0.01 -0.10 -0.04 0.93 0.85 1cfgA13 ILE 6 HD13 0.07 0.01 -0.03 -0.04 0.88 0.89 1cfgA13 HIS 7 H -0.56 0.14 0.01 -0.55 8.41 7.46 1cfgA13 HIS 7 HA -0.18 0.18 0.66 -0.75 4.63 4.54 1cfgA13 HIS 7 HB2 0.00 -0.14 0.16 -0.04 3.26 3.25 1cfgA13 HIS 7 HB3 -0.01 0.14 -0.01 -0.04 3.20 3.27 1cfgA13 HIS 7 HD2 0.17 -0.04 -0.01 -0.04 6.97 7.04 1cfgA13 HIS 7 HE1 0.09 0.10 -0.37 -0.04 7.75 7.52 1cfgA13 PRO 8 HA -2.92 0.07 0.55 -0.51 4.44 1.63 1cfgA13 PRO 8 HB2 -0.70 0.07 0.03 -0.04 2.28 1.64 1cfgA13 PRO 8 HB3 -1.72 0.06 0.09 -0.04 2.02 0.41 1cfgA13 PRO 8 HG2 -0.32 0.06 0.03 -0.04 2.03 1.76 1cfgA13 PRO 8 HG3 -0.33 0.06 -0.01 -0.04 2.03 1.71 1cfgA13 PRO 8 HD2 -0.25 0.28 0.04 -0.04 3.68 3.71 1cfgA13 PRO 8 HD3 -0.28 -0.00 -0.52 -0.04 3.65 2.80 1cfgA13 GLN 9 H -0.36 0.14 -0.24 -0.55 8.47 7.47 1cfgA13 GLN 9 HA -0.16 0.11 0.50 -0.75 4.36 4.06 1cfgA13 GLN 9 HB2 -0.17 0.02 0.07 -0.04 2.15 2.03 1cfgA13 GLN 9 HB3 -0.15 -0.01 -0.02 -0.04 2.02 1.79 1cfgA13 GLN 9 HG2 -0.14 0.03 -0.05 -0.04 2.40 2.20 1cfgA13 GLN 9 HG3 -0.09 0.01 -0.27 -0.04 2.39 2.00 1cfgA13 GLN 9 HE21 -0.07 0.01 0.01 -0.04 6.97 6.87 1cfgA13 GLN 9 HE22 -0.09 0.05 -0.01 -0.04 7.69 7.60 1cfgA13 SER 10 H -0.10 0.37 0.00 -0.55 8.46 8.19 1cfgA13 SER 10 HA 0.07 0.13 0.57 -0.75 4.49 4.50 1cfgA13 SER 10 HB2 0.10 0.01 0.08 -0.04 3.95 4.10 1cfgA13 SER 10 HB3 0.23 0.08 0.07 -0.04 3.93 4.26 1cfgA13 TRP 11 H 0.22 0.26 -0.03 -0.55 7.97 7.87 1cfgA13 TRP 11 HA 0.04 0.10 0.45 -0.75 4.62 4.46 1cfgA13 TRP 11 HB2 0.02 0.15 -0.17 -0.04 3.23 3.18 1cfgA13 TRP 11 HB3 0.02 0.02 -0.01 -0.04 3.23 3.22 1cfgA13 TRP 11 HD1 0.03 -0.01 -0.05 -0.04 7.22 7.15 1cfgA13 TRP 11 HE1 -0.13 -0.07 -0.15 -0.04 10.20 9.82 1cfgA13 TRP 11 HE3 -0.00 0.04 -0.02 -0.04 7.59 7.56 1cfgA13 TRP 11 HZ2 -0.07 -0.02 -0.06 -0.04 7.44 7.25 1cfgA13 TRP 11 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.09 1cfgA13 TRP 11 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 1cfgA13 VAL 12 H 0.10 0.07 -0.42 -0.55 8.24 7.44 1cfgA13 VAL 12 HA 0.12 0.08 0.22 -0.75 4.13 3.80 1cfgA13 VAL 12 HB -0.02 -0.02 0.20 -0.04 2.12 2.24 1cfgA13 VAL 12 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 1cfgA13 VAL 12 HG23 -0.04 0.04 0.04 -0.04 0.95 0.94 1cfgA13 HIS 13 H 0.18 0.19 -0.29 -0.55 8.41 7.94 1cfgA13 HIS 13 HA 0.03 0.08 0.53 -0.75 4.63 4.51 1cfgA13 HIS 13 HB2 0.02 0.10 0.12 -0.04 3.26 3.46 1cfgA13 HIS 13 HB3 0.05 0.12 0.08 -0.04 3.20 3.40 1cfgA13 HIS 13 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 1cfgA13 HIS 13 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1cfgA13 GLN 14 H 0.08 0.26 -0.12 -0.55 8.47 8.15 1cfgA13 GLN 14 HA -0.08 0.02 0.37 -0.75 4.36 3.92 1cfgA13 GLN 14 HB2 0.09 0.04 0.16 -0.04 2.15 2.40 1cfgA13 GLN 14 HB3 0.10 0.26 -0.00 -0.04 2.02 2.33 1cfgA13 GLN 14 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.40 1cfgA13 GLN 14 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1cfgA13 GLN 14 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1cfgA13 GLN 14 HE22 0.07 0.03 0.04 -0.04 7.69 7.79 1cfgA13 ILE 15 H 0.05 0.18 -0.68 -0.55 8.25 7.25 1cfgA13 ILE 15 HA 0.04 0.09 0.48 -0.75 4.18 4.03 1cfgA13 ILE 15 HB 0.09 0.23 0.12 -0.04 1.89 2.29 1cfgA13 ILE 15 HG12 0.12 0.01 -0.06 -0.04 1.49 1.52 1cfgA13 ILE 15 HG13 0.20 -0.04 -0.15 -0.04 1.21 1.18 1cfgA13 ILE 15 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1cfgA13 ILE 15 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.91 1cfgA13 ALA 16 H 0.02 0.36 0.03 -0.55 8.40 8.26 1cfgA13 ALA 16 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1cfgA13 ALA 16 HB3 -0.01 0.17 0.20 -0.04 1.41 1.73 1cfgA13 LEU 17 H -0.08 0.31 -0.04 -0.55 8.37 8.01 1cfgA13 LEU 17 HA -0.05 0.08 0.40 -0.75 4.35 4.02 1cfgA13 LEU 17 HB2 -0.07 0.10 0.02 -0.04 1.64 1.65 1cfgA13 LEU 17 HB3 -0.08 0.01 0.06 -0.04 1.64 1.59 1cfgA13 LEU 17 HG -0.24 0.07 -0.05 -0.04 1.64 1.38 1cfgA13 LEU 17 HD13 -0.16 -0.00 -0.05 -0.04 0.93 0.68 1cfgA13 LEU 17 HD23 -0.50 -0.02 -0.09 -0.04 0.89 0.24 1cfgA13 ARG 18 H -0.02 0.17 -0.47 -0.55 8.46 7.59 1cfgA13 ARG 18 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1cfgA13 ARG 18 HB2 -0.00 0.08 0.17 -0.04 1.90 2.10 1cfgA13 ARG 18 HB3 0.01 0.19 0.15 -0.04 1.80 2.10 1cfgA13 ARG 18 HG2 0.00 -0.02 0.01 -0.04 1.67 1.61 1cfgA13 ARG 18 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 1cfgA13 ARG 18 HD2 -0.01 0.01 0.05 -0.04 3.22 3.22 1cfgA13 ARG 18 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 1cfgA13 MET 19 H -0.00 0.08 -0.48 -0.55 8.47 7.51 1cfgA13 MET 19 HA 0.00 0.01 0.41 -0.75 4.52 4.19 1cfgA13 MET 19 HB2 0.01 0.13 0.39 -0.04 2.15 2.63 1cfgA13 MET 19 HB3 0.00 0.08 0.10 -0.04 2.03 2.18 1cfgA13 MET 19 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 1cfgA13 MET 19 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 1cfgA13 MET 19 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1cfgA13 GLU 20 H -0.01 0.21 -0.35 -0.55 8.60 7.90 1cfgA13 GLU 20 HA -0.00 0.00 0.18 -0.75 4.29 3.72 1cfgA13 GLU 20 HB2 -0.01 0.10 0.13 -0.04 2.09 2.26 1cfgA13 GLU 20 HB3 -0.01 0.16 0.08 -0.04 1.99 2.17 1cfgA13 GLU 20 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1cfgA13 GLU 20 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 1cfgA13 VAL 21 H -0.00 0.24 -0.51 -0.55 8.24 7.42 1cfgA13 VAL 21 HA -0.00 0.04 0.42 -0.75 4.13 3.83 1cfgA13 VAL 21 HB 0.00 0.00 0.15 -0.04 2.12 2.23 1cfgA13 VAL 21 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.81 1cfgA13 VAL 21 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1cfgA13 LEU 22 H 0.00 0.32 0.07 -0.55 8.37 8.22 1cfgA13 LEU 22 HA 0.00 0.06 0.16 -0.75 4.35 3.82 1cfgA13 LEU 22 HB2 0.00 0.31 0.40 -0.04 1.64 2.30 1cfgA13 LEU 22 HB3 0.00 -0.04 0.10 -0.04 1.64 1.66 1cfgA13 LEU 22 HG 0.00 0.03 -0.16 -0.04 1.64 1.47 1cfgA13 LEU 22 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1cfgA13 LEU 22 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84