============================================================================= 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 -5.989 11.327 2.560 -99.200 -91.000 HIS 7 0.900 -0.470 10.749 -2.340 -99.200 -91.000 TRP 11 1.040 1.980 5.208 0.371 -99.200 -91.000 TRP6 11 1.020 3.817 5.248 1.863 -99.200 -91.000 HIS 13 0.900 -8.109 -0.564 1.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA12 THR 1 HA -0.17 -0.04 0.16 -0.75 4.39 3.58 1cfgA12 THR 1 HB -0.13 0.01 0.05 -0.04 4.32 4.20 1cfgA12 THR 1 HG23 -0.05 0.00 -0.00 -0.04 1.22 1.13 1cfgA12 ARG 2 H -0.25 0.12 0.08 -0.55 8.46 7.85 1cfgA12 ARG 2 HA -0.20 0.10 0.30 -0.75 4.34 3.79 1cfgA12 ARG 2 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.84 1cfgA12 ARG 2 HB3 -0.08 0.03 0.04 -0.04 1.80 1.76 1cfgA12 ARG 2 HG2 -0.06 0.01 0.05 -0.04 1.67 1.64 1cfgA12 ARG 2 HG3 -0.09 0.04 0.05 -0.04 1.67 1.63 1cfgA12 ARG 2 HD2 -0.11 -0.02 0.12 -0.04 3.22 3.17 1cfgA12 ARG 2 HD3 -0.09 -0.01 0.16 -0.04 3.22 3.23 1cfgA12 TYR 3 H -0.13 0.24 0.12 -0.55 8.29 7.97 1cfgA12 TYR 3 HA 0.06 0.08 0.47 -0.75 4.56 4.41 1cfgA12 TYR 3 HB2 -0.03 0.03 0.16 -0.04 3.06 3.17 1cfgA12 TYR 3 HB3 -0.07 0.02 0.19 -0.04 2.98 3.08 1cfgA12 TYR 3 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 1cfgA12 TYR 3 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 1cfgA12 LEU 4 H 0.09 0.13 -0.24 -0.55 8.37 7.81 1cfgA12 LEU 4 HA 0.08 0.08 0.33 -0.75 4.35 4.09 1cfgA12 LEU 4 HB2 0.06 0.00 0.15 -0.04 1.64 1.81 1cfgA12 LEU 4 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1cfgA12 LEU 4 HG 0.03 0.05 0.06 -0.04 1.64 1.74 1cfgA12 LEU 4 HD13 0.09 -0.07 0.06 -0.04 0.93 0.96 1cfgA12 LEU 4 HD23 0.04 -0.02 0.07 -0.04 0.89 0.95 1cfgA12 ARG 5 H 0.12 0.10 0.10 -0.55 8.46 8.22 1cfgA12 ARG 5 HA 0.20 0.10 0.25 -0.75 4.34 4.14 1cfgA12 ARG 5 HB2 0.09 0.03 0.10 -0.04 1.90 2.08 1cfgA12 ARG 5 HB3 0.08 -0.02 0.11 -0.04 1.80 1.93 1cfgA12 ARG 5 HG2 0.05 0.00 0.01 -0.04 1.67 1.69 1cfgA12 ARG 5 HG3 0.06 -0.03 -0.05 -0.04 1.67 1.61 1cfgA12 ARG 5 HD2 0.04 -0.01 -0.08 -0.04 3.22 3.13 1cfgA12 ARG 5 HD3 0.06 0.02 -0.22 -0.04 3.22 3.04 1cfgA12 ILE 6 H 0.11 0.15 -0.23 -0.55 8.25 7.74 1cfgA12 ILE 6 HA -0.29 0.20 0.72 -0.75 4.18 4.06 1cfgA12 ILE 6 HB 0.10 -0.02 0.02 -0.04 1.89 1.95 1cfgA12 ILE 6 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 1cfgA12 ILE 6 HG13 -0.02 0.01 -0.15 -0.04 1.21 1.02 1cfgA12 ILE 6 HG23 0.07 0.01 -0.06 -0.04 0.93 0.91 1cfgA12 ILE 6 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 1cfgA12 HIS 7 H -0.67 0.15 -0.04 -0.55 8.41 7.31 1cfgA12 HIS 7 HA -0.02 0.14 0.59 -0.75 4.63 4.59 1cfgA12 HIS 7 HB2 -0.04 -0.14 0.17 -0.04 3.26 3.22 1cfgA12 HIS 7 HB3 0.09 0.08 0.04 -0.04 3.20 3.37 1cfgA12 HIS 7 HD2 0.15 -0.05 -0.02 -0.04 6.97 7.01 1cfgA12 HIS 7 HE1 0.09 0.01 -0.39 -0.04 7.75 7.41 1cfgA12 PRO 8 HA -3.06 0.09 0.52 -0.51 4.44 1.48 1cfgA12 PRO 8 HB2 -0.69 0.08 0.02 -0.04 2.28 1.65 1cfgA12 PRO 8 HB3 -1.43 0.05 0.09 -0.04 2.02 0.69 1cfgA12 PRO 8 HG2 -0.26 0.06 0.02 -0.04 2.03 1.81 1cfgA12 PRO 8 HG3 -0.25 0.07 -0.01 -0.04 2.03 1.80 1cfgA12 PRO 8 HD2 -0.16 0.25 -0.03 -0.04 3.68 3.70 1cfgA12 PRO 8 HD3 -0.23 0.02 -0.38 -0.04 3.65 3.01 1cfgA12 GLN 9 H -0.27 0.13 -0.27 -0.55 8.47 7.51 1cfgA12 GLN 9 HA -0.12 0.13 0.51 -0.75 4.36 4.12 1cfgA12 GLN 9 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1cfgA12 GLN 9 HB3 0.08 0.01 -0.09 -0.04 2.02 1.99 1cfgA12 GLN 9 HG2 0.15 0.06 -0.08 -0.04 2.40 2.49 1cfgA12 GLN 9 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.21 1cfgA12 GLN 9 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1cfgA12 GLN 9 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1cfgA12 SER 10 H -0.13 0.31 -0.00 -0.55 8.46 8.09 1cfgA12 SER 10 HA -0.01 0.15 0.66 -0.75 4.49 4.53 1cfgA12 SER 10 HB2 -0.16 0.01 0.10 -0.04 3.95 3.85 1cfgA12 SER 10 HB3 0.11 0.06 0.00 -0.04 3.93 4.06 1cfgA12 TRP 11 H 0.22 0.29 0.01 -0.55 7.97 7.95 1cfgA12 TRP 11 HA 0.01 0.10 0.45 -0.75 4.62 4.43 1cfgA12 TRP 11 HB2 0.01 0.13 -0.19 -0.04 3.23 3.14 1cfgA12 TRP 11 HB3 -0.00 0.02 -0.01 -0.04 3.23 3.21 1cfgA12 TRP 11 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 1cfgA12 TRP 11 HE1 -0.16 -0.07 -0.14 -0.04 10.20 9.78 1cfgA12 TRP 11 HE3 0.00 0.03 -0.01 -0.04 7.59 7.57 1cfgA12 TRP 11 HZ2 -0.07 -0.02 -0.05 -0.04 7.44 7.26 1cfgA12 TRP 11 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1cfgA12 TRP 11 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.14 1cfgA12 VAL 12 H 0.12 0.07 -0.47 -0.55 8.24 7.41 1cfgA12 VAL 12 HA 0.15 0.10 0.21 -0.75 4.13 3.83 1cfgA12 VAL 12 HB 0.02 0.06 0.11 -0.04 2.12 2.27 1cfgA12 VAL 12 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 1cfgA12 VAL 12 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1cfgA12 HIS 13 H 0.16 0.18 -0.27 -0.55 8.41 7.94 1cfgA12 HIS 13 HA 0.03 0.08 0.52 -0.75 4.63 4.50 1cfgA12 HIS 13 HB2 0.01 0.06 0.10 -0.04 3.26 3.39 1cfgA12 HIS 13 HB3 0.02 0.15 0.05 -0.04 3.20 3.38 1cfgA12 HIS 13 HD2 0.00 0.03 -0.04 -0.04 6.97 6.91 1cfgA12 HIS 13 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1cfgA12 GLN 14 H -0.01 0.26 -0.20 -0.55 8.47 7.97 1cfgA12 GLN 14 HA -0.18 0.04 0.53 -0.75 4.36 4.00 1cfgA12 GLN 14 HB2 0.03 0.07 0.16 -0.04 2.15 2.37 1cfgA12 GLN 14 HB3 0.05 0.24 -0.02 -0.04 2.02 2.25 1cfgA12 GLN 14 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 1cfgA12 GLN 14 HG3 -0.03 -0.04 0.09 -0.04 2.39 2.36 1cfgA12 GLN 14 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 1cfgA12 GLN 14 HE22 0.03 0.04 0.06 -0.04 7.69 7.78 1cfgA12 ILE 15 H 0.02 0.21 -0.43 -0.55 8.25 7.51 1cfgA12 ILE 15 HA 0.02 0.08 0.44 -0.75 4.18 3.97 1cfgA12 ILE 15 HB 0.08 0.21 0.15 -0.04 1.89 2.29 1cfgA12 ILE 15 HG12 0.06 -0.02 0.00 -0.04 1.49 1.49 1cfgA12 ILE 15 HG13 0.16 -0.01 -0.08 -0.04 1.21 1.24 1cfgA12 ILE 15 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1cfgA12 ILE 15 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1cfgA12 ALA 16 H 0.01 0.24 -0.07 -0.55 8.40 8.03 1cfgA12 ALA 16 HA 0.01 0.09 0.52 -0.75 4.34 4.20 1cfgA12 ALA 16 HB3 0.02 0.11 0.11 -0.04 1.41 1.62 1cfgA12 LEU 17 H -0.11 0.22 -0.13 -0.55 8.37 7.81 1cfgA12 LEU 17 HA -0.06 0.08 0.30 -0.75 4.35 3.92 1cfgA12 LEU 17 HB2 -0.18 0.01 0.09 -0.04 1.64 1.53 1cfgA12 LEU 17 HB3 -0.32 0.15 0.30 -0.04 1.64 1.74 1cfgA12 LEU 17 HG -0.17 -0.06 0.06 -0.04 1.64 1.43 1cfgA12 LEU 17 HD13 -0.05 0.02 -0.27 -0.04 0.93 0.59 1cfgA12 LEU 17 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1cfgA12 ARG 18 H -0.05 0.26 -0.29 -0.55 8.46 7.84 1cfgA12 ARG 18 HA -0.02 0.06 0.40 -0.75 4.34 4.02 1cfgA12 ARG 18 HB2 -0.02 0.27 0.17 -0.04 1.90 2.27 1cfgA12 ARG 18 HB3 -0.02 0.00 -0.03 -0.04 1.80 1.72 1cfgA12 ARG 18 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.63 1cfgA12 ARG 18 HG3 -0.03 0.00 0.05 -0.04 1.67 1.66 1cfgA12 ARG 18 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1cfgA12 ARG 18 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1cfgA12 MET 19 H -0.01 0.08 -0.61 -0.55 8.47 7.37 1cfgA12 MET 19 HA -0.00 -0.01 0.38 -0.75 4.52 4.13 1cfgA12 MET 19 HB2 -0.00 0.01 0.26 -0.04 2.15 2.39 1cfgA12 MET 19 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 1cfgA12 MET 19 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 1cfgA12 MET 19 HG3 0.01 -0.01 0.06 -0.04 2.56 2.58 1cfgA12 MET 19 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 1cfgA12 GLU 20 H -0.01 0.23 -0.32 -0.55 8.60 7.94 1cfgA12 GLU 20 HA 0.00 0.01 0.19 -0.75 4.29 3.74 1cfgA12 GLU 20 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1cfgA12 GLU 20 HB3 0.00 -0.02 0.14 -0.04 1.99 2.08 1cfgA12 GLU 20 HG2 0.01 0.11 -0.06 -0.04 2.34 2.36 1cfgA12 GLU 20 HG3 0.02 -0.10 -0.12 -0.04 2.34 2.09 1cfgA12 VAL 21 H -0.00 0.27 -0.34 -0.55 8.24 7.63 1cfgA12 VAL 21 HA -0.00 0.04 0.29 -0.75 4.13 3.71 1cfgA12 VAL 21 HB -0.00 -0.05 0.01 -0.04 2.12 2.04 1cfgA12 VAL 21 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 1cfgA12 VAL 21 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.93 1cfgA12 LEU 22 H 0.00 0.13 -0.02 -0.55 8.37 7.94 1cfgA12 LEU 22 HA 0.00 0.05 0.19 -0.75 4.35 3.84 1cfgA12 LEU 22 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1cfgA12 LEU 22 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 1cfgA12 LEU 22 HG 0.00 0.00 0.01 -0.04 1.64 1.62 1cfgA12 LEU 22 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1cfgA12 LEU 22 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85