============================================================================= 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 -0.751 -3.643 -3.773 -99.200 -91.000 TRP6 15 1.020 -2.007 -2.657 -5.523 -99.200 -91.000 PHE 23 1.000 16.835 -0.186 -1.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtcA7 MET 1 HA -0.01 0.06 0.22 -0.75 4.52 4.04 1dtcA7 MET 1 HB2 -0.01 -0.11 0.04 -0.04 2.15 2.03 1dtcA7 MET 1 HB3 -0.01 -0.06 0.08 -0.04 2.03 2.00 1dtcA7 MET 1 HG2 -0.01 0.05 0.07 -0.04 2.63 2.70 1dtcA7 MET 1 HG3 -0.01 0.05 0.06 -0.04 2.56 2.62 1dtcA7 MET 1 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1dtcA7 ALA 2 H -0.01 0.21 0.12 -0.55 8.40 8.17 1dtcA7 ALA 2 HA -0.02 0.09 0.51 -0.75 4.34 4.17 1dtcA7 ALA 2 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1dtcA7 GLN 3 H -0.01 0.09 -0.24 -0.55 8.47 7.76 1dtcA7 GLN 3 HA -0.01 0.09 0.50 -0.75 4.36 4.19 1dtcA7 GLN 3 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 1dtcA7 GLN 3 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 1dtcA7 GLN 3 HG2 -0.01 0.04 0.04 -0.04 2.40 2.43 1dtcA7 GLN 3 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.34 1dtcA7 GLN 3 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1dtcA7 GLN 3 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1dtcA7 ASP 4 H -0.01 0.26 -0.30 -0.55 8.40 7.80 1dtcA7 ASP 4 HA -0.02 -0.04 0.54 -0.75 4.63 4.36 1dtcA7 ASP 4 HB2 -0.02 0.23 0.10 -0.04 2.71 2.98 1dtcA7 ASP 4 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.67 1dtcA7 ILE 5 H -0.02 0.58 -0.02 -0.55 8.25 8.24 1dtcA7 ILE 5 HA -0.05 -0.02 0.56 -0.75 4.18 3.92 1dtcA7 ILE 5 HB -0.03 0.04 0.17 -0.04 1.89 2.04 1dtcA7 ILE 5 HG12 -0.03 -0.00 0.01 -0.04 1.49 1.42 1dtcA7 ILE 5 HG13 -0.02 0.14 -0.06 -0.04 1.21 1.22 1dtcA7 ILE 5 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.78 1dtcA7 ILE 5 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1dtcA7 ILE 6 H -0.03 0.67 -0.13 -0.55 8.25 8.21 1dtcA7 ILE 6 HA -0.04 0.03 0.35 -0.75 4.18 3.77 1dtcA7 ILE 6 HB -0.02 0.03 0.19 -0.04 1.89 2.04 1dtcA7 ILE 6 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 1dtcA7 ILE 6 HG13 -0.02 0.01 0.05 -0.04 1.21 1.22 1dtcA7 ILE 6 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1dtcA7 ILE 6 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1dtcA7 SER 7 H -0.03 0.61 -0.04 -0.55 8.46 8.46 1dtcA7 SER 7 HA -0.03 0.06 0.46 -0.75 4.49 4.23 1dtcA7 SER 7 HB2 -0.02 -0.07 0.22 -0.04 3.95 4.05 1dtcA7 SER 7 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1dtcA7 THR 8 H -0.04 0.18 0.15 -0.55 8.28 8.01 1dtcA7 THR 8 HA -0.10 0.02 0.24 -0.75 4.39 3.79 1dtcA7 THR 8 HB -0.06 0.07 0.19 -0.04 4.32 4.48 1dtcA7 THR 8 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 1dtcA7 ILE 9 H -0.09 0.55 0.14 -0.55 8.25 8.30 1dtcA7 ILE 9 HA -0.17 -0.03 0.37 -0.75 4.18 3.60 1dtcA7 ILE 9 HB -0.07 0.10 0.21 -0.04 1.89 2.09 1dtcA7 ILE 9 HG12 -0.07 -0.01 0.02 -0.04 1.49 1.38 1dtcA7 ILE 9 HG13 -0.06 0.02 0.03 -0.04 1.21 1.15 1dtcA7 ILE 9 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1dtcA7 ILE 9 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.80 1dtcA7 GLY 10 H -0.11 0.59 -0.28 -0.55 8.43 8.09 1dtcA7 GLY 10 HA2 -0.12 -0.08 0.52 -0.51 4.01 3.82 1dtcA7 GLY 10 HA3 -0.09 0.21 0.37 -0.51 4.01 3.99 1dtcA7 ASP 11 H -0.22 0.66 -0.12 -0.55 8.40 8.17 1dtcA7 ASP 11 HA -0.29 -0.01 0.63 -0.75 4.63 4.20 1dtcA7 ASP 11 HB2 -0.40 0.06 0.16 -0.04 2.71 2.49 1dtcA7 ASP 11 HB3 -0.13 -0.09 0.07 -0.04 2.70 2.51 1dtcA7 LEU 12 H -0.62 0.69 0.01 -0.55 8.37 7.90 1dtcA7 LEU 12 HA -1.14 0.01 0.53 -0.75 4.35 2.99 1dtcA7 LEU 12 HB2 -0.26 0.08 0.18 -0.04 1.64 1.59 1dtcA7 LEU 12 HB3 -0.22 -0.04 0.05 -0.04 1.64 1.39 1dtcA7 LEU 12 HG -0.36 0.15 -0.04 -0.04 1.64 1.35 1dtcA7 LEU 12 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 1dtcA7 LEU 12 HD23 -0.55 -0.02 -0.01 -0.04 0.89 0.27 1dtcA7 VAL 13 H -0.27 0.81 0.03 -0.55 8.24 8.25 1dtcA7 VAL 13 HA -0.09 -0.02 0.43 -0.75 4.13 3.70 1dtcA7 VAL 13 HB -0.12 0.10 0.22 -0.04 2.12 2.28 1dtcA7 VAL 13 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 1dtcA7 VAL 13 HG23 -0.08 -0.01 0.02 -0.04 0.95 0.84 1dtcA7 LYS 14 H -0.21 0.68 -0.17 -0.55 8.42 8.17 1dtcA7 LYS 14 HA 0.00 -0.03 0.48 -0.75 4.32 4.02 1dtcA7 LYS 14 HB2 -0.03 0.04 0.17 -0.04 1.87 2.00 1dtcA7 LYS 14 HB3 -0.07 0.10 0.23 -0.04 1.79 2.02 1dtcA7 LYS 14 HG2 0.20 -0.01 -0.16 -0.04 1.46 1.45 1dtcA7 LYS 14 HG3 0.07 -0.05 0.07 -0.04 1.46 1.51 1dtcA7 LYS 14 HD2 0.06 -0.01 0.02 -0.04 1.69 1.73 1dtcA7 LYS 14 HD3 0.18 0.01 0.02 -0.04 1.68 1.85 1dtcA7 LYS 14 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.06 1dtcA7 LYS 14 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 1dtcA7 TRP 15 H -0.30 0.62 -0.14 -0.55 7.97 7.60 1dtcA7 TRP 15 HA 0.01 -0.02 0.45 -0.75 4.62 4.30 1dtcA7 TRP 15 HB2 0.00 0.07 0.16 -0.04 3.23 3.42 1dtcA7 TRP 15 HB3 0.01 -0.06 0.09 -0.04 3.23 3.23 1dtcA7 TRP 15 HD1 0.00 -0.11 -0.02 -0.04 7.22 7.06 1dtcA7 TRP 15 HE1 0.00 -0.08 0.03 -0.04 10.20 10.11 1dtcA7 TRP 15 HE3 0.00 0.01 0.02 -0.04 7.59 7.59 1dtcA7 TRP 15 HZ2 0.00 -0.04 -0.04 -0.04 7.44 7.33 1dtcA7 TRP 15 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.05 1dtcA7 TRP 15 HH2 0.00 -0.04 -0.03 -0.04 7.19 7.08 1dtcA7 ILE 16 H 0.08 0.72 -0.03 -0.55 8.25 8.47 1dtcA7 ILE 16 HA 0.09 0.02 0.48 -0.75 4.18 4.02 1dtcA7 ILE 16 HB -0.00 0.06 0.15 -0.04 1.89 2.06 1dtcA7 ILE 16 HG12 0.04 -0.02 0.01 -0.04 1.49 1.49 1dtcA7 ILE 16 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 1dtcA7 ILE 16 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1dtcA7 ILE 16 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.68 1dtcA7 ILE 17 H 0.04 0.68 -0.15 -0.55 8.25 8.26 1dtcA7 ILE 17 HA 0.03 0.02 0.46 -0.75 4.18 3.93 1dtcA7 ILE 17 HB 0.03 0.07 0.17 -0.04 1.89 2.12 1dtcA7 ILE 17 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.40 1dtcA7 ILE 17 HG13 -0.00 0.08 0.03 -0.04 1.21 1.28 1dtcA7 ILE 17 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1dtcA7 ILE 17 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1dtcA7 ASP 18 H 0.09 0.74 0.03 -0.55 8.40 8.72 1dtcA7 ASP 18 HA 0.06 -0.05 0.58 -0.75 4.63 4.46 1dtcA7 ASP 18 HB2 0.13 0.07 0.24 -0.04 2.71 3.11 1dtcA7 ASP 18 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 1dtcA7 THR 19 H 0.10 0.64 0.00 -0.55 8.28 8.48 1dtcA7 THR 19 HA 0.07 0.01 0.39 -0.75 4.39 4.11 1dtcA7 THR 19 HB 0.08 0.01 0.14 -0.04 4.32 4.51 1dtcA7 THR 19 HG23 0.06 -0.06 0.00 -0.04 1.22 1.19 1dtcA7 VAL 20 H 0.06 0.42 -0.43 -0.55 8.24 7.74 1dtcA7 VAL 20 HA 0.02 0.10 0.45 -0.75 4.13 3.95 1dtcA7 VAL 20 HB 0.02 0.02 0.13 -0.04 2.12 2.25 1dtcA7 VAL 20 HG13 -0.00 -0.06 -0.12 -0.04 0.97 0.75 1dtcA7 VAL 20 HG23 0.01 -0.06 -0.05 -0.04 0.95 0.81 1dtcA7 ASN 21 H 0.05 0.57 -0.14 -0.55 8.53 8.47 1dtcA7 ASN 21 HA 0.04 -0.05 0.45 -0.75 4.76 4.45 1dtcA7 ASN 21 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 1dtcA7 ASN 21 HB3 0.04 -0.12 0.04 -0.04 2.79 2.70 1dtcA7 ASN 21 HD21 0.02 0.01 -0.17 -0.04 7.03 6.85 1dtcA7 ASN 21 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60 1dtcA7 LYS 22 H 0.06 0.51 0.09 -0.55 8.42 8.53 1dtcA7 LYS 22 HA 0.07 -0.04 0.65 -0.75 4.32 4.24 1dtcA7 LYS 22 HB2 0.06 0.06 0.06 -0.04 1.87 2.01 1dtcA7 LYS 22 HB3 0.04 -0.10 0.04 -0.04 1.79 1.73 1dtcA7 LYS 22 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1dtcA7 LYS 22 HG3 0.04 -0.01 0.10 -0.04 1.46 1.54 1dtcA7 LYS 22 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1dtcA7 LYS 22 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1dtcA7 LYS 22 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1dtcA7 LYS 22 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1dtcA7 PHE 23 HA 0.01 -0.06 0.32 -0.75 4.62 4.14 1dtcA7 PHE 23 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 1dtcA7 PHE 23 HB3 0.01 -0.12 0.21 -0.04 3.06 3.12 1dtcA7 PHE 23 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 1dtcA7 PHE 23 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1dtcA7 PHE 23 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1dtcA7 THR 24 H 0.17 0.09 0.07 -0.55 8.28 8.06 1dtcA7 THR 24 HA -0.06 0.15 0.72 -0.75 4.39 4.45 1dtcA7 THR 24 HB -0.01 -0.12 0.24 -0.04 4.32 4.39 1dtcA7 THR 24 HG23 -0.04 -0.04 0.06 -0.04 1.22 1.16 1dtcA7 LYS 25 H -0.33 0.72 -0.38 -0.55 8.42 7.88 1dtcA7 LYS 25 HA -0.29 0.05 0.28 -0.75 4.32 3.61 1dtcA7 LYS 25 HB2 -1.36 -0.08 0.00 -0.04 1.87 0.39 1dtcA7 LYS 25 HB3 -0.38 -0.04 -0.02 -0.04 1.79 1.31 1dtcA7 LYS 25 HG2 -0.36 0.08 0.19 -0.04 1.46 1.33 1dtcA7 LYS 25 HG3 -1.09 -0.01 -0.26 -0.04 1.46 0.06 1dtcA7 LYS 25 HD2 -0.19 -0.04 -0.03 -0.04 1.69 1.39 1dtcA7 LYS 25 HD3 -0.15 -0.03 0.00 -0.04 1.68 1.46 1dtcA7 LYS 25 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 1dtcA7 LYS 25 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 1dtcA7 LYS 26 H -0.18 0.14 0.05 -0.55 8.42 7.88 1dtcA7 LYS 26 HA -0.02 0.15 0.59 -0.75 4.32 4.28 1dtcA7 LYS 26 HB2 0.09 -0.01 0.02 -0.04 1.87 1.93 1dtcA7 LYS 26 HB3 0.04 -0.01 0.05 -0.04 1.79 1.82 1dtcA7 LYS 26 HG2 -0.03 0.09 -0.11 -0.04 1.46 1.37 1dtcA7 LYS 26 HG3 -0.07 -0.08 -0.45 -0.04 1.46 0.82 1dtcA7 LYS 26 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.64 1dtcA7 LYS 26 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1dtcA7 LYS 26 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1dtcA7 LYS 26 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88