============================================================================= 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 -6.280 11.361 -0.473 -99.200 -91.000 HIS 7 0.900 -0.674 10.591 -2.646 -99.200 -91.000 TRP 11 1.040 1.881 5.318 -0.129 -99.200 -91.000 TRP6 11 1.020 3.798 5.220 1.259 -99.200 -91.000 HIS 13 0.900 -8.235 -0.536 1.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA19 THR 1 HA 0.09 -0.08 0.17 -0.75 4.39 3.83 1cfgA19 THR 1 HB 0.09 -0.01 0.04 -0.04 4.32 4.40 1cfgA19 THR 1 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1cfgA19 ARG 2 H 0.08 0.11 0.06 -0.55 8.46 8.15 1cfgA19 ARG 2 HA 0.12 0.14 0.31 -0.75 4.34 4.14 1cfgA19 ARG 2 HB2 -0.02 -0.05 0.02 -0.04 1.90 1.81 1cfgA19 ARG 2 HB3 0.03 0.03 -0.02 -0.04 1.80 1.80 1cfgA19 ARG 2 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1cfgA19 ARG 2 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 1cfgA19 ARG 2 HD2 0.02 0.03 0.10 -0.04 3.22 3.34 1cfgA19 ARG 2 HD3 -0.02 -0.04 0.12 -0.04 3.22 3.24 1cfgA19 TYR 3 H 0.38 0.36 0.15 -0.55 8.29 8.62 1cfgA19 TYR 3 HA 0.11 -0.02 0.59 -0.75 4.56 4.48 1cfgA19 TYR 3 HB2 0.05 0.07 0.20 -0.04 3.06 3.34 1cfgA19 TYR 3 HB3 0.17 0.04 0.04 -0.04 2.98 3.19 1cfgA19 TYR 3 HD2 -0.09 0.04 -0.27 -0.04 7.15 6.79 1cfgA19 TYR 3 HE2 -0.03 -0.03 -0.15 -0.04 6.85 6.59 1cfgA19 LEU 4 H 0.05 0.10 -0.04 -0.55 8.37 7.93 1cfgA19 LEU 4 HA 0.06 0.12 0.42 -0.75 4.35 4.19 1cfgA19 LEU 4 HB2 -0.02 -0.10 0.20 -0.04 1.64 1.68 1cfgA19 LEU 4 HB3 0.01 0.03 0.15 -0.04 1.64 1.79 1cfgA19 LEU 4 HG -0.04 0.04 0.10 -0.04 1.64 1.70 1cfgA19 LEU 4 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1cfgA19 LEU 4 HD23 -0.05 0.00 0.00 -0.04 0.89 0.81 1cfgA19 ARG 5 H 0.01 0.12 0.10 -0.55 8.46 8.14 1cfgA19 ARG 5 HA 0.04 0.13 0.49 -0.75 4.34 4.24 1cfgA19 ARG 5 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1cfgA19 ARG 5 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 1cfgA19 ARG 5 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1cfgA19 ARG 5 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 1cfgA19 ARG 5 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1cfgA19 ARG 5 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1cfgA19 ILE 6 H -0.12 0.13 -0.18 -0.55 8.25 7.53 1cfgA19 ILE 6 HA -0.25 0.20 0.64 -0.75 4.18 4.02 1cfgA19 ILE 6 HB 0.15 0.01 0.01 -0.04 1.89 2.02 1cfgA19 ILE 6 HG12 -0.05 -0.08 0.15 -0.04 1.49 1.47 1cfgA19 ILE 6 HG13 -0.07 -0.00 0.00 -0.04 1.21 1.10 1cfgA19 ILE 6 HG23 0.05 0.02 -0.07 -0.04 0.93 0.88 1cfgA19 ILE 6 HD13 0.03 0.02 0.01 -0.04 0.88 0.89 1cfgA19 HIS 7 H -0.77 0.22 0.00 -0.55 8.41 7.31 1cfgA19 HIS 7 HA -0.23 0.14 0.70 -0.75 4.63 4.47 1cfgA19 HIS 7 HB2 0.01 -0.08 0.19 -0.04 3.26 3.33 1cfgA19 HIS 7 HB3 -0.21 0.07 0.09 -0.04 3.20 3.11 1cfgA19 HIS 7 HD2 0.20 0.13 -0.27 -0.04 6.97 6.98 1cfgA19 HIS 7 HE1 0.17 0.03 -0.00 -0.04 7.75 7.90 1cfgA19 PRO 8 HA -3.26 0.10 0.61 -0.51 4.44 1.37 1cfgA19 PRO 8 HB2 -0.79 0.07 0.01 -0.04 2.28 1.53 1cfgA19 PRO 8 HB3 -1.73 0.06 0.08 -0.04 2.02 0.39 1cfgA19 PRO 8 HG2 -0.35 0.05 0.05 -0.04 2.03 1.74 1cfgA19 PRO 8 HG3 -0.33 0.07 0.00 -0.04 2.03 1.73 1cfgA19 PRO 8 HD2 -0.29 0.24 0.08 -0.04 3.68 3.67 1cfgA19 PRO 8 HD3 -0.27 -0.01 -0.61 -0.04 3.65 2.72 1cfgA19 GLN 9 H -0.42 0.16 -0.14 -0.55 8.47 7.52 1cfgA19 GLN 9 HA -0.19 0.11 0.48 -0.75 4.36 4.01 1cfgA19 GLN 9 HB2 -0.21 0.04 0.07 -0.04 2.15 2.01 1cfgA19 GLN 9 HB3 -0.25 -0.01 -0.01 -0.04 2.02 1.71 1cfgA19 GLN 9 HG2 -0.10 -0.00 0.02 -0.04 2.40 2.28 1cfgA19 GLN 9 HG3 -0.13 0.05 -0.02 -0.04 2.39 2.24 1cfgA19 GLN 9 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.85 1cfgA19 GLN 9 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 1cfgA19 SER 10 H -0.15 0.25 -0.08 -0.55 8.46 7.93 1cfgA19 SER 10 HA 0.08 0.13 0.58 -0.75 4.49 4.53 1cfgA19 SER 10 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 1cfgA19 SER 10 HB3 0.20 0.08 0.02 -0.04 3.93 4.19 1cfgA19 TRP 11 H 0.22 0.28 -0.03 -0.55 7.97 7.90 1cfgA19 TRP 11 HA 0.05 0.10 0.49 -0.75 4.62 4.51 1cfgA19 TRP 11 HB2 0.03 0.14 -0.14 -0.04 3.23 3.22 1cfgA19 TRP 11 HB3 0.04 0.01 0.02 -0.04 3.23 3.26 1cfgA19 TRP 11 HD1 0.14 -0.01 -0.02 -0.04 7.22 7.29 1cfgA19 TRP 11 HE1 0.03 -0.12 -0.23 -0.04 10.20 9.84 1cfgA19 TRP 11 HE3 0.01 0.02 -0.02 -0.04 7.59 7.57 1cfgA19 TRP 11 HZ2 -0.03 -0.02 -0.06 -0.04 7.44 7.28 1cfgA19 TRP 11 HZ3 -0.00 0.02 -0.00 -0.04 7.13 7.10 1cfgA19 TRP 11 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 1cfgA19 VAL 12 H 0.10 0.09 -0.36 -0.55 8.24 7.52 1cfgA19 VAL 12 HA 0.12 0.09 0.24 -0.75 4.13 3.83 1cfgA19 VAL 12 HB -0.02 0.02 0.18 -0.04 2.12 2.25 1cfgA19 VAL 12 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 1cfgA19 VAL 12 HG23 -0.04 0.03 0.04 -0.04 0.95 0.93 1cfgA19 HIS 13 H 0.17 0.18 -0.27 -0.55 8.41 7.95 1cfgA19 HIS 13 HA 0.03 0.08 0.48 -0.75 4.63 4.47 1cfgA19 HIS 13 HB2 0.02 0.08 0.10 -0.04 3.26 3.43 1cfgA19 HIS 13 HB3 0.05 0.10 0.03 -0.04 3.20 3.34 1cfgA19 HIS 13 HD2 0.03 0.03 -0.07 -0.04 6.97 6.91 1cfgA19 HIS 13 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 1cfgA19 GLN 14 H 0.07 0.23 -0.18 -0.55 8.47 8.04 1cfgA19 GLN 14 HA -0.09 0.05 0.52 -0.75 4.36 4.08 1cfgA19 GLN 14 HB2 0.10 0.05 0.17 -0.04 2.15 2.42 1cfgA19 GLN 14 HB3 0.08 0.18 0.03 -0.04 2.02 2.27 1cfgA19 GLN 14 HG2 0.03 -0.01 0.08 -0.04 2.40 2.45 1cfgA19 GLN 14 HG3 0.06 0.00 0.05 -0.04 2.39 2.46 1cfgA19 GLN 14 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 1cfgA19 GLN 14 HE22 -0.01 -0.06 0.13 -0.04 7.69 7.70 1cfgA19 ILE 15 H 0.04 0.21 -0.40 -0.55 8.25 7.54 1cfgA19 ILE 15 HA 0.03 0.07 0.26 -0.75 4.18 3.79 1cfgA19 ILE 15 HB 0.08 0.17 0.12 -0.04 1.89 2.22 1cfgA19 ILE 15 HG12 0.10 -0.01 -0.04 -0.04 1.49 1.51 1cfgA19 ILE 15 HG13 0.20 -0.04 -0.11 -0.04 1.21 1.22 1cfgA19 ILE 15 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1cfgA19 ILE 15 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1cfgA19 ALA 16 H 0.00 0.37 0.03 -0.55 8.40 8.25 1cfgA19 ALA 16 HA 0.00 0.08 0.53 -0.75 4.34 4.20 1cfgA19 ALA 16 HB3 -0.02 0.07 0.10 -0.04 1.41 1.52 1cfgA19 LEU 17 H -0.12 0.25 -0.23 -0.55 8.37 7.73 1cfgA19 LEU 17 HA -0.08 0.05 0.39 -0.75 4.35 3.96 1cfgA19 LEU 17 HB2 -0.32 0.05 0.13 -0.04 1.64 1.46 1cfgA19 LEU 17 HB3 -0.21 -0.02 0.27 -0.04 1.64 1.64 1cfgA19 LEU 17 HG -0.10 -0.02 0.01 -0.04 1.64 1.49 1cfgA19 LEU 17 HD13 -0.03 0.01 -0.20 -0.04 0.93 0.66 1cfgA19 LEU 17 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1cfgA19 ARG 18 H -0.05 0.35 -0.12 -0.55 8.46 8.09 1cfgA19 ARG 18 HA -0.02 0.06 0.40 -0.75 4.34 4.03 1cfgA19 ARG 18 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.93 1cfgA19 ARG 18 HB3 -0.01 0.12 0.15 -0.04 1.80 2.02 1cfgA19 ARG 18 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1cfgA19 ARG 18 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.67 1cfgA19 ARG 18 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1cfgA19 ARG 18 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1cfgA19 MET 19 H -0.02 -0.05 -0.87 -0.55 8.47 6.98 1cfgA19 MET 19 HA -0.00 0.02 0.43 -0.75 4.52 4.22 1cfgA19 MET 19 HB2 -0.00 -0.08 0.27 -0.04 2.15 2.30 1cfgA19 MET 19 HB3 -0.00 0.10 0.09 -0.04 2.03 2.17 1cfgA19 MET 19 HG2 0.01 0.04 0.06 -0.04 2.63 2.69 1cfgA19 MET 19 HG3 0.01 -0.09 0.05 -0.04 2.56 2.49 1cfgA19 MET 19 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1cfgA19 GLU 20 H -0.01 0.32 -0.14 -0.55 8.60 8.22 1cfgA19 GLU 20 HA -0.00 -0.01 0.20 -0.75 4.29 3.73 1cfgA19 GLU 20 HB2 -0.01 0.12 0.16 -0.04 2.09 2.32 1cfgA19 GLU 20 HB3 -0.01 0.12 0.11 -0.04 1.99 2.17 1cfgA19 GLU 20 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1cfgA19 GLU 20 HG3 0.00 -0.03 0.13 -0.04 2.34 2.40 1cfgA19 VAL 21 H -0.00 0.37 -0.66 -0.55 8.24 7.39 1cfgA19 VAL 21 HA -0.00 0.09 0.66 -0.75 4.13 4.12 1cfgA19 VAL 21 HB -0.00 0.06 0.12 -0.04 2.12 2.26 1cfgA19 VAL 21 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1cfgA19 VAL 21 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 1cfgA19 LEU 22 H -0.00 0.16 -0.01 -0.55 8.37 7.98 1cfgA19 LEU 22 HA 0.00 0.00 0.15 -0.75 4.35 3.75 1cfgA19 LEU 22 HB2 -0.00 -0.04 -0.24 -0.04 1.64 1.32 1cfgA19 LEU 22 HB3 -0.00 0.18 0.26 -0.04 1.64 2.04 1cfgA19 LEU 22 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 1cfgA19 LEU 22 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1cfgA19 LEU 22 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87