============================================================================= 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 -0.659 -3.857 -3.894 -99.200 -91.000 TRP6 15 1.020 -0.930 -5.932 -2.777 -99.200 -91.000 PHE 23 1.000 14.254 -2.966 -4.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtcA9 MET 1 HA -0.00 0.05 0.20 -0.75 4.52 4.02 1dtcA9 MET 1 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.22 1dtcA9 MET 1 HB3 -0.00 0.05 0.08 -0.04 2.03 2.12 1dtcA9 MET 1 HG2 -0.00 0.03 0.05 -0.04 2.63 2.66 1dtcA9 MET 1 HG3 -0.00 0.02 0.06 -0.04 2.56 2.60 1dtcA9 MET 1 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1dtcA9 ALA 2 H -0.00 0.23 0.12 -0.55 8.40 8.19 1dtcA9 ALA 2 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1dtcA9 ALA 2 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1dtcA9 GLN 3 H -0.00 0.16 -0.21 -0.55 8.47 7.87 1dtcA9 GLN 3 HA -0.01 0.08 0.51 -0.75 4.36 4.18 1dtcA9 GLN 3 HB2 -0.00 0.06 0.03 -0.04 2.15 2.20 1dtcA9 GLN 3 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1dtcA9 GLN 3 HG2 -0.00 0.02 0.04 -0.04 2.40 2.42 1dtcA9 GLN 3 HG3 -0.00 -0.05 0.05 -0.04 2.39 2.35 1dtcA9 GLN 3 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1dtcA9 GLN 3 HE22 0.00 0.02 0.00 -0.04 7.69 7.68 1dtcA9 ASP 4 H -0.00 0.37 -0.29 -0.55 8.40 7.92 1dtcA9 ASP 4 HA -0.00 -0.03 0.61 -0.75 4.63 4.46 1dtcA9 ASP 4 HB2 -0.00 0.15 0.12 -0.04 2.71 2.93 1dtcA9 ASP 4 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 1dtcA9 ILE 5 H -0.01 0.63 0.01 -0.55 8.25 8.33 1dtcA9 ILE 5 HA -0.02 -0.01 0.56 -0.75 4.18 3.96 1dtcA9 ILE 5 HB -0.01 0.06 0.15 -0.04 1.89 2.04 1dtcA9 ILE 5 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1dtcA9 ILE 5 HG13 -0.01 0.08 -0.13 -0.04 1.21 1.11 1dtcA9 ILE 5 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 1dtcA9 ILE 5 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1dtcA9 ILE 6 H -0.02 0.68 -0.11 -0.55 8.25 8.25 1dtcA9 ILE 6 HA -0.04 0.03 0.34 -0.75 4.18 3.76 1dtcA9 ILE 6 HB -0.02 0.04 0.18 -0.04 1.89 2.06 1dtcA9 ILE 6 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 1dtcA9 ILE 6 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 1dtcA9 ILE 6 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.78 1dtcA9 ILE 6 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1dtcA9 SER 7 H -0.02 0.55 -0.10 -0.55 8.46 8.35 1dtcA9 SER 7 HA -0.02 0.06 0.45 -0.75 4.49 4.23 1dtcA9 SER 7 HB2 0.00 -0.11 0.25 -0.04 3.95 4.05 1dtcA9 SER 7 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1dtcA9 THR 8 H -0.01 0.20 0.17 -0.55 8.28 8.09 1dtcA9 THR 8 HA 0.02 0.02 0.28 -0.75 4.39 3.96 1dtcA9 THR 8 HB 0.01 0.06 0.18 -0.04 4.32 4.53 1dtcA9 THR 8 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 1dtcA9 ILE 9 H -0.02 0.58 0.15 -0.55 8.25 8.40 1dtcA9 ILE 9 HA -0.04 -0.02 0.43 -0.75 4.18 3.79 1dtcA9 ILE 9 HB -0.03 0.11 0.21 -0.04 1.89 2.13 1dtcA9 ILE 9 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.44 1dtcA9 ILE 9 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 1dtcA9 ILE 9 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1dtcA9 ILE 9 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1dtcA9 GLY 10 H -0.07 0.54 -0.34 -0.55 8.43 8.01 1dtcA9 GLY 10 HA2 -0.13 -0.07 0.51 -0.51 4.01 3.80 1dtcA9 GLY 10 HA3 -0.12 0.25 0.35 -0.51 4.01 3.99 1dtcA9 ASP 11 H -0.15 0.69 -0.07 -0.55 8.40 8.32 1dtcA9 ASP 11 HA -0.70 -0.03 0.53 -0.75 4.63 3.67 1dtcA9 ASP 11 HB2 -0.00 0.07 0.19 -0.04 2.71 2.93 1dtcA9 ASP 11 HB3 0.12 -0.09 0.07 -0.04 2.70 2.76 1dtcA9 LEU 12 H -0.19 0.71 -0.05 -0.55 8.37 8.29 1dtcA9 LEU 12 HA -0.10 -0.01 0.53 -0.75 4.35 4.01 1dtcA9 LEU 12 HB2 -0.06 0.11 0.19 -0.04 1.64 1.84 1dtcA9 LEU 12 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1dtcA9 LEU 12 HG 0.02 0.16 0.01 -0.04 1.64 1.79 1dtcA9 LEU 12 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1dtcA9 LEU 12 HD23 0.18 -0.02 0.00 -0.04 0.89 1.02 1dtcA9 VAL 13 H -0.21 0.79 -0.04 -0.55 8.24 8.23 1dtcA9 VAL 13 HA -0.10 -0.06 0.45 -0.75 4.13 3.66 1dtcA9 VAL 13 HB -0.15 0.14 0.25 -0.04 2.12 2.32 1dtcA9 VAL 13 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 1dtcA9 VAL 13 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 1dtcA9 LYS 14 H -0.51 0.73 -0.11 -0.55 8.42 7.98 1dtcA9 LYS 14 HA -0.22 -0.02 0.50 -0.75 4.32 3.83 1dtcA9 LYS 14 HB2 -1.79 0.16 0.21 -0.04 1.87 0.40 1dtcA9 LYS 14 HB3 -0.46 -0.07 0.05 -0.04 1.79 1.27 1dtcA9 LYS 14 HG2 -0.25 -0.06 0.05 -0.04 1.46 1.16 1dtcA9 LYS 14 HG3 -0.41 0.20 0.05 -0.04 1.46 1.26 1dtcA9 LYS 14 HD2 -0.73 0.00 0.06 -0.04 1.69 0.99 1dtcA9 LYS 14 HD3 -0.21 -0.04 0.02 -0.04 1.68 1.41 1dtcA9 LYS 14 HE2 -0.12 -0.03 -0.02 -0.04 2.99 2.77 1dtcA9 LYS 14 HE3 -0.21 0.04 -0.16 -0.04 2.99 2.62 1dtcA9 TRP 15 H -0.82 0.52 -0.16 -0.55 7.97 6.97 1dtcA9 TRP 15 HA 0.02 -0.01 0.44 -0.75 4.62 4.31 1dtcA9 TRP 15 HB2 0.01 0.06 0.15 -0.04 3.23 3.41 1dtcA9 TRP 15 HB3 0.02 -0.06 0.09 -0.04 3.23 3.24 1dtcA9 TRP 15 HD1 0.01 -0.07 0.01 -0.04 7.22 7.13 1dtcA9 TRP 15 HE1 0.01 -0.09 -0.13 -0.04 10.20 9.94 1dtcA9 TRP 15 HE3 0.01 -0.02 -0.18 -0.04 7.59 7.36 1dtcA9 TRP 15 HZ2 0.00 -0.04 0.02 -0.04 7.44 7.38 1dtcA9 TRP 15 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 1dtcA9 TRP 15 HH2 0.00 -0.02 0.01 -0.04 7.19 7.15 1dtcA9 ILE 16 H 0.05 0.77 0.06 -0.55 8.25 8.59 1dtcA9 ILE 16 HA 0.09 -0.01 0.53 -0.75 4.18 4.04 1dtcA9 ILE 16 HB -0.01 0.07 0.14 -0.04 1.89 2.05 1dtcA9 ILE 16 HG12 0.05 -0.04 0.03 -0.04 1.49 1.48 1dtcA9 ILE 16 HG13 0.06 0.07 0.04 -0.04 1.21 1.34 1dtcA9 ILE 16 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1dtcA9 ILE 16 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 1dtcA9 ILE 17 H -0.00 0.70 -0.17 -0.55 8.25 8.23 1dtcA9 ILE 17 HA 0.02 0.01 0.51 -0.75 4.18 3.97 1dtcA9 ILE 17 HB -0.02 0.11 0.19 -0.04 1.89 2.12 1dtcA9 ILE 17 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.40 1dtcA9 ILE 17 HG13 -0.03 0.06 0.06 -0.04 1.21 1.25 1dtcA9 ILE 17 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1dtcA9 ILE 17 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1dtcA9 ASP 18 H 0.09 0.72 0.02 -0.55 8.40 8.68 1dtcA9 ASP 18 HA 0.06 0.00 0.49 -0.75 4.63 4.44 1dtcA9 ASP 18 HB2 0.22 0.04 0.21 -0.04 2.71 3.13 1dtcA9 ASP 18 HB3 0.12 -0.05 0.06 -0.04 2.70 2.79 1dtcA9 THR 19 H 0.14 0.71 -0.05 -0.55 8.28 8.54 1dtcA9 THR 19 HA 0.18 -0.04 0.36 -0.75 4.39 4.13 1dtcA9 THR 19 HB 0.12 0.05 0.16 -0.04 4.32 4.61 1dtcA9 THR 19 HG23 0.14 -0.02 -0.01 -0.04 1.22 1.30 1dtcA9 VAL 20 H 0.08 0.60 -0.21 -0.55 8.24 8.17 1dtcA9 VAL 20 HA 0.08 0.12 0.47 -0.75 4.13 4.05 1dtcA9 VAL 20 HB 0.04 0.05 0.21 -0.04 2.12 2.37 1dtcA9 VAL 20 HG13 0.03 -0.04 -0.10 -0.04 0.97 0.82 1dtcA9 VAL 20 HG23 0.04 -0.06 0.05 -0.04 0.95 0.94 1dtcA9 ASN 21 H 0.03 0.66 -0.16 -0.55 8.53 8.51 1dtcA9 ASN 21 HA -0.00 -0.00 0.32 -0.75 4.76 4.32 1dtcA9 ASN 21 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 1dtcA9 ASN 21 HB3 -0.01 -0.08 0.04 -0.04 2.79 2.70 1dtcA9 ASN 21 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1dtcA9 ASN 21 HD22 -0.00 -0.06 -0.02 -0.04 7.74 7.62 1dtcA9 LYS 22 H -0.01 0.60 -0.19 -0.55 8.42 8.27 1dtcA9 LYS 22 HA -0.22 -0.02 0.60 -0.75 4.32 3.93 1dtcA9 LYS 22 HB2 -0.03 0.07 0.18 -0.04 1.87 2.05 1dtcA9 LYS 22 HB3 -0.56 -0.08 0.03 -0.04 1.79 1.13 1dtcA9 LYS 22 HG2 -0.12 -0.07 0.02 -0.04 1.46 1.25 1dtcA9 LYS 22 HG3 -0.04 0.06 0.04 -0.04 1.46 1.48 1dtcA9 LYS 22 HD2 0.07 -0.00 -0.21 -0.04 1.69 1.51 1dtcA9 LYS 22 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.60 1dtcA9 LYS 22 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dtcA9 LYS 22 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.94 1dtcA9 PHE 23 H 0.06 0.81 -0.01 -0.55 8.34 8.65 1dtcA9 PHE 23 HA 0.01 0.13 0.61 -0.75 4.62 4.61 1dtcA9 PHE 23 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 1dtcA9 PHE 23 HB3 0.01 -0.04 -0.24 -0.04 3.06 2.75 1dtcA9 PHE 23 HD2 0.01 0.07 0.01 -0.04 7.28 7.33 1dtcA9 PHE 23 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1dtcA9 PHE 23 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1dtcA9 THR 24 H 0.03 0.24 -0.12 -0.55 8.28 7.87 1dtcA9 THR 24 HA 0.06 0.03 0.86 -0.75 4.39 4.59 1dtcA9 THR 24 HB 0.02 -0.05 0.21 -0.04 4.32 4.47 1dtcA9 THR 24 HG23 0.02 -0.05 0.04 -0.04 1.22 1.20 1dtcA9 LYS 25 H 0.12 0.68 -0.50 -0.55 8.42 8.17 1dtcA9 LYS 25 HA 0.06 -0.05 0.29 -0.75 4.32 3.86 1dtcA9 LYS 25 HB2 0.04 0.18 0.20 -0.04 1.87 2.25 1dtcA9 LYS 25 HB3 0.03 -0.11 0.04 -0.04 1.79 1.71 1dtcA9 LYS 25 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.37 1dtcA9 LYS 25 HG3 0.04 0.00 -0.44 -0.04 1.46 1.02 1dtcA9 LYS 25 HD2 0.02 0.04 -0.05 -0.04 1.69 1.67 1dtcA9 LYS 25 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1dtcA9 LYS 25 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1dtcA9 LYS 25 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1dtcA9 LYS 26 H 0.02 0.08 0.01 -0.55 8.42 7.98 1dtcA9 LYS 26 HA 0.09 0.22 0.48 -0.75 4.32 4.35 1dtcA9 LYS 26 HB2 -0.07 -0.02 0.08 -0.04 1.87 1.82 1dtcA9 LYS 26 HB3 -0.07 0.02 0.05 -0.04 1.79 1.75 1dtcA9 LYS 26 HG2 -0.31 0.06 -0.07 -0.04 1.46 1.11 1dtcA9 LYS 26 HG3 -0.15 -0.03 -0.09 -0.04 1.46 1.15 1dtcA9 LYS 26 HD2 -0.25 -0.02 0.01 -0.04 1.69 1.38 1dtcA9 LYS 26 HD3 -0.36 -0.00 0.00 -0.04 1.68 1.28 1dtcA9 LYS 26 HE2 -2.10 0.02 -0.02 -0.04 2.99 0.86 1dtcA9 LYS 26 HE3 -0.74 0.02 -0.01 -0.04 2.99 2.23