============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 15 1.040 -0.730 -3.103 -4.389 -99.200 -91.000 TRP6 15 1.020 -0.926 -5.125 -3.161 -99.200 -91.000 PHE 23 1.000 11.287 -4.928 -4.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtcA12 MET 1 HA -0.00 0.03 0.22 -0.75 4.52 4.02 1dtcA12 MET 1 HB2 -0.00 -0.10 0.06 -0.04 2.15 2.06 1dtcA12 MET 1 HB3 -0.00 -0.07 0.03 -0.04 2.03 1.94 1dtcA12 MET 1 HG2 -0.00 0.05 0.06 -0.04 2.63 2.69 1dtcA12 MET 1 HG3 -0.00 0.05 0.06 -0.04 2.56 2.63 1dtcA12 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1dtcA12 ALA 2 H -0.01 0.19 0.11 -0.55 8.40 8.15 1dtcA12 ALA 2 HA -0.01 0.10 0.43 -0.75 4.34 4.11 1dtcA12 ALA 2 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 1dtcA12 GLN 3 H -0.01 0.10 -0.12 -0.55 8.47 7.90 1dtcA12 GLN 3 HA -0.01 0.10 0.43 -0.75 4.36 4.13 1dtcA12 GLN 3 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 1dtcA12 GLN 3 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 1dtcA12 GLN 3 HG2 -0.00 0.05 0.04 -0.04 2.40 2.44 1dtcA12 GLN 3 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 1dtcA12 GLN 3 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.91 1dtcA12 GLN 3 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1dtcA12 ASP 4 H -0.00 0.09 -0.34 -0.55 8.40 7.60 1dtcA12 ASP 4 HA -0.00 0.03 0.45 -0.75 4.63 4.36 1dtcA12 ASP 4 HB2 -0.00 0.22 0.12 -0.04 2.71 3.00 1dtcA12 ASP 4 HB3 0.00 -0.01 0.05 -0.04 2.70 2.69 1dtcA12 ILE 5 H -0.01 0.73 -0.03 -0.55 8.25 8.40 1dtcA12 ILE 5 HA -0.02 -0.06 0.52 -0.75 4.18 3.87 1dtcA12 ILE 5 HB -0.01 0.04 0.17 -0.04 1.89 2.05 1dtcA12 ILE 5 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.42 1dtcA12 ILE 5 HG13 -0.01 0.13 0.04 -0.04 1.21 1.33 1dtcA12 ILE 5 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1dtcA12 ILE 5 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1dtcA12 ILE 6 H -0.02 0.70 -0.08 -0.55 8.25 8.30 1dtcA12 ILE 6 HA -0.04 0.00 0.34 -0.75 4.18 3.73 1dtcA12 ILE 6 HB -0.02 0.05 0.14 -0.04 1.89 2.02 1dtcA12 ILE 6 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 1dtcA12 ILE 6 HG13 -0.02 0.01 0.07 -0.04 1.21 1.22 1dtcA12 ILE 6 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1dtcA12 ILE 6 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.72 1dtcA12 SER 7 H -0.02 0.55 -0.20 -0.55 8.46 8.24 1dtcA12 SER 7 HA -0.02 0.04 0.54 -0.75 4.49 4.30 1dtcA12 SER 7 HB2 0.00 -0.06 0.25 -0.04 3.95 4.10 1dtcA12 SER 7 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1dtcA12 THR 8 H -0.01 0.56 0.14 -0.55 8.28 8.43 1dtcA12 THR 8 HA 0.02 0.01 0.25 -0.75 4.39 3.92 1dtcA12 THR 8 HB 0.00 0.03 0.20 -0.04 4.32 4.50 1dtcA12 THR 8 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1dtcA12 ILE 9 H -0.03 0.25 0.16 -0.55 8.25 8.08 1dtcA12 ILE 9 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 1dtcA12 ILE 9 HB -0.03 0.09 0.16 -0.04 1.89 2.07 1dtcA12 ILE 9 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 1dtcA12 ILE 9 HG13 -0.01 -0.02 0.10 -0.04 1.21 1.24 1dtcA12 ILE 9 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1dtcA12 ILE 9 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 1dtcA12 GLY 10 H -0.07 0.60 -0.28 -0.55 8.43 8.13 1dtcA12 GLY 10 HA2 -0.13 -0.06 0.49 -0.51 4.01 3.80 1dtcA12 GLY 10 HA3 -0.12 0.21 0.36 -0.51 4.01 3.96 1dtcA12 ASP 11 H -0.15 0.72 -0.07 -0.55 8.40 8.35 1dtcA12 ASP 11 HA -0.74 -0.04 0.55 -0.75 4.63 3.65 1dtcA12 ASP 11 HB2 -0.01 0.07 0.20 -0.04 2.71 2.93 1dtcA12 ASP 11 HB3 0.12 -0.10 0.07 -0.04 2.70 2.75 1dtcA12 LEU 12 H -0.19 0.75 -0.03 -0.55 8.37 8.34 1dtcA12 LEU 12 HA -0.10 -0.01 0.54 -0.75 4.35 4.02 1dtcA12 LEU 12 HB2 -0.06 0.10 0.18 -0.04 1.64 1.81 1dtcA12 LEU 12 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 1dtcA12 LEU 12 HG 0.02 0.14 0.02 -0.04 1.64 1.79 1dtcA12 LEU 12 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1dtcA12 LEU 12 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 1dtcA12 VAL 13 H -0.21 0.76 -0.06 -0.55 8.24 8.18 1dtcA12 VAL 13 HA -0.10 -0.05 0.46 -0.75 4.13 3.68 1dtcA12 VAL 13 HB -0.15 0.14 0.26 -0.04 2.12 2.32 1dtcA12 VAL 13 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1dtcA12 VAL 13 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 1dtcA12 LYS 14 H -0.52 0.73 -0.09 -0.55 8.42 7.98 1dtcA12 LYS 14 HA -0.22 -0.02 0.49 -0.75 4.32 3.82 1dtcA12 LYS 14 HB2 -1.86 0.16 0.22 -0.04 1.87 0.34 1dtcA12 LYS 14 HB3 -0.49 -0.08 0.06 -0.04 1.79 1.24 1dtcA12 LYS 14 HG2 -0.24 -0.06 0.05 -0.04 1.46 1.17 1dtcA12 LYS 14 HG3 -0.41 0.21 0.06 -0.04 1.46 1.28 1dtcA12 LYS 14 HD2 -0.69 0.00 0.06 -0.04 1.69 1.02 1dtcA12 LYS 14 HD3 -0.20 -0.04 0.02 -0.04 1.68 1.42 1dtcA12 LYS 14 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.78 1dtcA12 LYS 14 HE3 -0.20 0.05 -0.14 -0.04 2.99 2.66 1dtcA12 TRP 15 H -0.85 0.56 -0.15 -0.55 7.97 6.99 1dtcA12 TRP 15 HA 0.02 -0.02 0.48 -0.75 4.62 4.35 1dtcA12 TRP 15 HB2 -0.00 0.07 0.15 -0.04 3.23 3.41 1dtcA12 TRP 15 HB3 -0.00 -0.06 0.10 -0.04 3.23 3.22 1dtcA12 TRP 15 HD1 -0.00 -0.07 -0.00 -0.04 7.22 7.11 1dtcA12 TRP 15 HE1 0.00 -0.08 -0.13 -0.04 10.20 9.95 1dtcA12 TRP 15 HE3 0.02 -0.02 -0.20 -0.04 7.59 7.34 1dtcA12 TRP 15 HZ2 0.00 -0.03 0.02 -0.04 7.44 7.39 1dtcA12 TRP 15 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 1dtcA12 TRP 15 HH2 0.01 -0.02 0.02 -0.04 7.19 7.16 1dtcA12 ILE 16 H 0.04 0.78 0.06 -0.55 8.25 8.58 1dtcA12 ILE 16 HA 0.08 -0.01 0.56 -0.75 4.18 4.05 1dtcA12 ILE 16 HB -0.01 0.08 0.15 -0.04 1.89 2.06 1dtcA12 ILE 16 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 1dtcA12 ILE 16 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 1dtcA12 ILE 16 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1dtcA12 ILE 16 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 1dtcA12 ILE 17 H 0.00 0.65 -0.25 -0.55 8.25 8.11 1dtcA12 ILE 17 HA 0.04 0.03 0.62 -0.75 4.18 4.12 1dtcA12 ILE 17 HB -0.01 0.11 0.20 -0.04 1.89 2.15 1dtcA12 ILE 17 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 1dtcA12 ILE 17 HG13 -0.03 0.07 0.02 -0.04 1.21 1.23 1dtcA12 ILE 17 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1dtcA12 ILE 17 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1dtcA12 ASP 18 H 0.13 0.77 0.10 -0.55 8.40 8.85 1dtcA12 ASP 18 HA 0.14 -0.01 0.57 -0.75 4.63 4.57 1dtcA12 ASP 18 HB2 0.29 0.06 0.24 -0.04 2.71 3.25 1dtcA12 ASP 18 HB3 0.25 -0.04 0.06 -0.04 2.70 2.92 1dtcA12 THR 19 H 0.19 0.73 -0.03 -0.55 8.28 8.62 1dtcA12 THR 19 HA 0.30 -0.05 0.36 -0.75 4.39 4.25 1dtcA12 THR 19 HB 0.09 0.06 0.15 -0.04 4.32 4.58 1dtcA12 THR 19 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1dtcA12 VAL 20 H 0.10 0.55 -0.28 -0.55 8.24 8.07 1dtcA12 VAL 20 HA 0.07 0.00 0.37 -0.75 4.13 3.82 1dtcA12 VAL 20 HB 0.05 0.07 0.15 -0.04 2.12 2.35 1dtcA12 VAL 20 HG13 0.03 -0.03 0.02 -0.04 0.97 0.95 1dtcA12 VAL 20 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1dtcA12 ASN 21 H 0.07 0.66 -0.07 -0.55 8.53 8.65 1dtcA12 ASN 21 HA 0.03 0.09 0.42 -0.75 4.76 4.54 1dtcA12 ASN 21 HB2 0.04 0.03 0.17 -0.04 2.88 3.08 1dtcA12 ASN 21 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 1dtcA12 ASN 21 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1dtcA12 ASN 21 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.66 1dtcA12 LYS 22 H 0.07 0.55 0.11 -0.55 8.42 8.59 1dtcA12 LYS 22 HA -0.10 0.00 0.26 -0.75 4.32 3.73 1dtcA12 LYS 22 HB2 -0.06 0.05 0.08 -0.04 1.87 1.89 1dtcA12 LYS 22 HB3 -0.36 -0.06 0.02 -0.04 1.79 1.35 1dtcA12 LYS 22 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 1dtcA12 LYS 22 HG3 0.04 0.04 0.18 -0.04 1.46 1.68 1dtcA12 LYS 22 HD2 0.15 -0.02 0.02 -0.04 1.69 1.80 1dtcA12 LYS 22 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1dtcA12 LYS 22 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1dtcA12 LYS 22 HE3 0.09 -0.00 0.05 -0.04 2.99 3.09 1dtcA12 PHE 23 H 0.20 0.29 -0.12 -0.55 8.34 8.15 1dtcA12 PHE 23 HA 0.01 0.07 0.70 -0.75 4.62 4.65 1dtcA12 PHE 23 HB2 0.02 0.14 0.18 -0.04 3.15 3.45 1dtcA12 PHE 23 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 1dtcA12 PHE 23 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 1dtcA12 PHE 23 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1dtcA12 PHE 23 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1dtcA12 THR 24 H 0.16 0.55 -0.06 -0.55 8.28 8.38 1dtcA12 THR 24 HA 0.07 -0.00 0.44 -0.75 4.39 4.15 1dtcA12 THR 24 HB 0.06 0.12 0.25 -0.04 4.32 4.71 1dtcA12 THR 24 HG23 0.04 -0.04 0.04 -0.04 1.22 1.22 1dtcA12 LYS 25 H 0.03 0.22 -0.75 -0.55 8.42 7.36 1dtcA12 LYS 25 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1dtcA12 LYS 25 HB2 -0.00 -0.11 0.09 -0.04 1.87 1.81 1dtcA12 LYS 25 HB3 -0.00 -0.10 -0.01 -0.04 1.79 1.63 1dtcA12 LYS 25 HG2 -0.02 0.02 0.08 -0.04 1.46 1.50 1dtcA12 LYS 25 HG3 -0.03 0.20 -0.02 -0.04 1.46 1.57 1dtcA12 LYS 25 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.62 1dtcA12 LYS 25 HD3 -0.02 -0.09 0.02 -0.04 1.68 1.54 1dtcA12 LYS 25 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1dtcA12 LYS 25 HE3 -0.09 0.19 0.11 -0.04 2.99 3.16 1dtcA12 LYS 26 H 0.02 0.09 -0.18 -0.55 8.42 7.79 1dtcA12 LYS 26 HA 0.01 -0.03 0.15 -0.75 4.32 3.70 1dtcA12 LYS 26 HB2 0.02 0.24 -0.12 -0.04 1.87 1.97 1dtcA12 LYS 26 HB3 0.01 -0.08 0.06 -0.04 1.79 1.75 1dtcA12 LYS 26 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.35 1dtcA12 LYS 26 HG3 0.03 0.03 -0.24 -0.04 1.46 1.24 1dtcA12 LYS 26 HD2 0.02 0.09 -0.04 -0.04 1.69 1.72 1dtcA12 LYS 26 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 1dtcA12 LYS 26 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1dtcA12 LYS 26 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97