============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 9.357 -3.602 3.986 -99.200 -91.000 HIS 14 0.900 10.342 1.693 -11.640 -99.200 -91.000 TRP 23 1.040 -0.630 -0.909 -4.417 -99.200 -91.000 TRP6 23 1.020 -0.748 0.008 -2.207 -99.200 -91.000 HIS 32 0.900 -6.505 -8.150 6.681 -99.200 -91.000 PHE 34 1.000 1.750 -0.835 9.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hphA9 SER 1 HA 0.01 -0.03 0.13 -0.75 4.49 3.84 1hphA9 SER 1 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.85 1hphA9 SER 1 HB3 0.03 -0.01 0.03 -0.04 3.93 3.95 1hphA9 VAL 2 H 0.02 0.13 0.07 -0.55 8.24 7.90 1hphA9 VAL 2 HA 0.00 0.13 0.85 -0.75 4.13 4.35 1hphA9 VAL 2 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 1hphA9 VAL 2 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1hphA9 VAL 2 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 1hphA9 SER 3 H -0.01 0.14 0.09 -0.55 8.46 8.13 1hphA9 SER 3 HA -0.05 -0.03 0.36 -0.75 4.49 4.01 1hphA9 SER 3 HB2 -0.06 0.24 0.18 -0.04 3.95 4.27 1hphA9 SER 3 HB3 -0.15 -0.08 0.07 -0.04 3.93 3.73 1hphA9 GLU 4 H -0.02 0.15 -0.02 -0.55 8.60 8.16 1hphA9 GLU 4 HA 0.03 0.22 0.78 -0.75 4.29 4.57 1hphA9 GLU 4 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 1hphA9 GLU 4 HB3 0.03 -0.00 0.20 -0.04 1.99 2.17 1hphA9 GLU 4 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 1hphA9 GLU 4 HG3 0.07 0.02 -0.04 -0.04 2.34 2.34 1hphA9 ILE 5 H -0.11 0.19 -0.32 -0.55 8.25 7.45 1hphA9 ILE 5 HA 0.01 0.16 0.62 -0.75 4.18 4.21 1hphA9 ILE 5 HB 0.16 -0.01 0.16 -0.04 1.89 2.16 1hphA9 ILE 5 HG12 -0.02 -0.12 -0.21 -0.04 1.49 1.09 1hphA9 ILE 5 HG13 -0.12 0.04 -0.14 -0.04 1.21 0.94 1hphA9 ILE 5 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 1hphA9 ILE 5 HD13 0.12 0.03 -0.04 -0.04 0.88 0.94 1hphA9 GLN 6 H -0.28 0.19 0.01 -0.55 8.47 7.85 1hphA9 GLN 6 HA -0.31 0.11 0.43 -0.75 4.36 3.84 1hphA9 GLN 6 HB2 -1.74 0.01 0.12 -0.04 2.15 0.49 1hphA9 GLN 6 HB3 -1.40 0.10 -0.02 -0.04 2.02 0.65 1hphA9 GLN 6 HG2 -0.88 0.06 0.02 -0.04 2.40 1.56 1hphA9 GLN 6 HG3 -0.49 0.00 0.03 -0.04 2.39 1.89 1hphA9 GLN 6 HE21 -0.17 -0.02 0.06 -0.04 6.97 6.80 1hphA9 GLN 6 HE22 -0.09 0.41 0.20 -0.04 7.69 8.17 1hphA9 LEU 7 H -0.05 0.06 -0.15 -0.55 8.37 7.68 1hphA9 LEU 7 HA 0.14 0.15 0.38 -0.75 4.35 4.27 1hphA9 LEU 7 HB2 0.11 -0.06 0.05 -0.04 1.64 1.70 1hphA9 LEU 7 HB3 0.06 0.06 -0.10 -0.04 1.64 1.63 1hphA9 LEU 7 HG 0.19 0.08 0.05 -0.04 1.64 1.91 1hphA9 LEU 7 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.20 1hphA9 LEU 7 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 1hphA9 MET 8 H 0.03 -0.03 -0.39 -0.55 8.47 7.52 1hphA9 MET 8 HA -0.03 0.06 0.29 -0.75 4.52 4.08 1hphA9 MET 8 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 1hphA9 MET 8 HB3 0.06 0.11 0.04 -0.04 2.03 2.20 1hphA9 MET 8 HG2 -0.06 0.02 -0.03 -0.04 2.63 2.52 1hphA9 MET 8 HG3 -0.03 -0.02 0.01 -0.04 2.56 2.48 1hphA9 MET 8 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 1hphA9 HIS 9 H 0.16 0.36 -0.25 -0.55 8.41 8.13 1hphA9 HIS 9 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 1hphA9 HIS 9 HB2 -0.09 0.01 0.21 -0.04 3.26 3.36 1hphA9 HIS 9 HB3 -0.03 -0.02 0.00 -0.04 3.20 3.11 1hphA9 HIS 9 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 1hphA9 HIS 9 HE1 -0.03 -0.05 -0.04 -0.04 7.75 7.59 1hphA9 ASN 10 H 0.10 0.41 -0.36 -0.55 8.53 8.14 1hphA9 ASN 10 HA 0.25 0.04 0.57 -0.75 4.76 4.86 1hphA9 ASN 10 HB2 0.25 0.05 0.23 -0.04 2.88 3.36 1hphA9 ASN 10 HB3 0.65 -0.06 0.16 -0.04 2.79 3.50 1hphA9 ASN 10 HD21 0.06 0.36 0.06 -0.04 7.03 7.47 1hphA9 ASN 10 HD22 0.07 -0.08 0.00 -0.04 7.74 7.69 1hphA9 LEU 11 H 0.05 0.52 0.05 -0.55 8.37 8.45 1hphA9 LEU 11 HA -0.52 0.10 0.83 -0.75 4.35 4.00 1hphA9 LEU 11 HB2 -0.11 0.37 -0.05 -0.04 1.64 1.81 1hphA9 LEU 11 HB3 -0.13 -0.20 -0.03 -0.04 1.64 1.25 1hphA9 LEU 11 HG -0.15 -0.05 0.03 -0.04 1.64 1.43 1hphA9 LEU 11 HD13 -0.33 -0.08 0.10 -0.04 0.93 0.58 1hphA9 LEU 11 HD23 -0.24 0.07 -0.05 -0.04 0.89 0.62 1hphA9 GLY 12 H -0.51 0.12 0.11 -0.55 8.43 7.60 1hphA9 GLY 12 HA2 0.08 0.17 0.56 -0.51 4.01 4.32 1hphA9 GLY 12 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.72 1hphA9 LYS 13 H -0.10 -0.02 -0.27 -0.55 8.42 7.47 1hphA9 LYS 13 HA 0.02 -0.06 0.34 -0.75 4.32 3.87 1hphA9 LYS 13 HB2 -0.00 0.04 -0.20 -0.04 1.87 1.67 1hphA9 LYS 13 HB3 0.01 0.22 0.24 -0.04 1.79 2.22 1hphA9 LYS 13 HG2 0.16 -0.06 -0.06 -0.04 1.46 1.45 1hphA9 LYS 13 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1hphA9 LYS 13 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.50 1hphA9 LYS 13 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.63 1hphA9 LYS 13 HE2 -0.31 -0.04 -0.26 -0.04 2.99 2.34 1hphA9 LYS 13 HE3 -0.34 -0.02 -0.06 -0.04 2.99 2.53 1hphA9 HIS 14 H 0.08 0.12 0.09 -0.55 8.41 8.16 1hphA9 HIS 14 HA -0.04 0.02 0.27 -0.75 4.63 4.12 1hphA9 HIS 14 HB2 -0.02 0.22 -0.28 -0.04 3.26 3.15 1hphA9 HIS 14 HB3 -0.02 -0.03 0.20 -0.04 3.20 3.30 1hphA9 HIS 14 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 1hphA9 HIS 14 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.69 1hphA9 LEU 15 H -0.05 -0.05 -0.36 -0.55 8.37 7.36 1hphA9 LEU 15 HA -0.00 0.06 0.35 -0.75 4.35 4.00 1hphA9 LEU 15 HB2 -0.17 -0.10 0.04 -0.04 1.64 1.37 1hphA9 LEU 15 HB3 -0.11 0.07 -0.07 -0.04 1.64 1.50 1hphA9 LEU 15 HG -0.05 0.13 -0.15 -0.04 1.64 1.52 1hphA9 LEU 15 HD13 -0.51 -0.01 0.03 -0.04 0.93 0.39 1hphA9 LEU 15 HD23 0.06 0.02 -0.29 -0.04 0.89 0.63 1hphA9 ASN 16 H 0.01 0.10 0.17 -0.55 8.53 8.27 1hphA9 ASN 16 HA -0.02 0.19 0.47 -0.75 4.76 4.66 1hphA9 ASN 16 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 1hphA9 ASN 16 HB3 0.01 -0.15 0.17 -0.04 2.79 2.78 1hphA9 ASN 16 HD21 0.03 0.06 0.11 -0.04 7.03 7.18 1hphA9 ASN 16 HD22 0.03 0.04 0.03 -0.04 7.74 7.79 1hphA9 SER 17 H -0.00 0.18 0.15 -0.55 8.46 8.24 1hphA9 SER 17 HA 0.00 0.17 0.45 -0.75 4.49 4.36 1hphA9 SER 17 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1hphA9 SER 17 HB3 -0.00 0.09 0.14 -0.04 3.93 4.11 1hphA9 MET 18 H 0.02 0.15 0.07 -0.55 8.47 8.16 1hphA9 MET 18 HA 0.03 0.11 0.40 -0.75 4.52 4.31 1hphA9 MET 18 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1hphA9 MET 18 HB3 0.03 0.07 0.03 -0.04 2.03 2.12 1hphA9 MET 18 HG2 0.02 0.05 0.05 -0.04 2.63 2.71 1hphA9 MET 18 HG3 0.02 -0.04 0.06 -0.04 2.56 2.55 1hphA9 MET 18 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1hphA9 GLU 19 H 0.03 -0.01 -0.68 -0.55 8.60 7.39 1hphA9 GLU 19 HA 0.07 0.13 0.46 -0.75 4.29 4.19 1hphA9 GLU 19 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1hphA9 GLU 19 HB3 0.06 0.09 0.01 -0.04 1.99 2.11 1hphA9 GLU 19 HG2 0.04 0.06 0.01 -0.04 2.34 2.42 1hphA9 GLU 19 HG3 0.03 -0.08 0.02 -0.04 2.34 2.28 1hphA9 ARG 20 H 0.04 0.55 -0.20 -0.55 8.46 8.30 1hphA9 ARG 20 HA 0.14 0.01 0.47 -0.75 4.34 4.20 1hphA9 ARG 20 HB2 -0.01 0.31 0.14 -0.04 1.90 2.30 1hphA9 ARG 20 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 1hphA9 ARG 20 HG2 -0.19 -0.10 0.02 -0.04 1.67 1.37 1hphA9 ARG 20 HG3 -0.13 0.04 0.00 -0.04 1.67 1.54 1hphA9 ARG 20 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 1hphA9 ARG 20 HD3 -0.04 -0.08 0.09 -0.04 3.22 3.16 1hphA9 VAL 21 H 0.08 0.26 -0.42 -0.55 8.24 7.60 1hphA9 VAL 21 HA 0.10 0.11 0.53 -0.75 4.13 4.12 1hphA9 VAL 21 HB 0.05 0.01 0.07 -0.04 2.12 2.20 1hphA9 VAL 21 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1hphA9 VAL 21 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1hphA9 GLU 22 H 0.10 0.30 -0.24 -0.55 8.60 8.21 1hphA9 GLU 22 HA 0.05 0.07 0.52 -0.75 4.29 4.18 1hphA9 GLU 22 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 1hphA9 GLU 22 HB3 0.09 0.10 0.18 -0.04 1.99 2.32 1hphA9 GLU 22 HG2 0.04 -0.00 -0.00 -0.04 2.34 2.33 1hphA9 GLU 22 HG3 0.04 0.00 -0.16 -0.04 2.34 2.19 1hphA9 TRP 23 H 0.27 0.47 -0.10 -0.55 7.97 8.06 1hphA9 TRP 23 HA 0.02 0.03 0.37 -0.75 4.62 4.29 1hphA9 TRP 23 HB2 0.02 0.04 0.10 -0.04 3.23 3.35 1hphA9 TRP 23 HB3 0.02 0.05 0.16 -0.04 3.23 3.41 1hphA9 TRP 23 HD1 0.02 0.00 -0.02 -0.04 7.22 7.18 1hphA9 TRP 23 HE1 0.02 0.04 -0.20 -0.04 10.20 10.02 1hphA9 TRP 23 HE3 0.02 0.06 -0.33 -0.04 7.59 7.30 1hphA9 TRP 23 HZ2 0.03 -0.06 -0.20 -0.04 7.44 7.17 1hphA9 TRP 23 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.09 1hphA9 TRP 23 HH2 0.05 0.02 0.04 -0.04 7.19 7.25 1hphA9 LEU 24 H 0.37 0.50 -0.28 -0.55 8.37 8.41 1hphA9 LEU 24 HA 0.18 0.04 0.39 -0.75 4.35 4.21 1hphA9 LEU 24 HB2 0.17 0.06 0.16 -0.04 1.64 1.98 1hphA9 LEU 24 HB3 0.15 -0.02 -0.00 -0.04 1.64 1.72 1hphA9 LEU 24 HG 0.50 0.04 0.10 -0.04 1.64 2.25 1hphA9 LEU 24 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.96 1hphA9 LEU 24 HD23 0.38 -0.01 0.01 -0.04 0.89 1.23 1hphA9 ARG 25 H 0.06 0.40 -0.29 -0.55 8.46 8.08 1hphA9 ARG 25 HA -0.01 0.00 0.39 -0.75 4.34 3.97 1hphA9 ARG 25 HB2 0.03 0.15 0.20 -0.04 1.90 2.24 1hphA9 ARG 25 HB3 0.00 0.05 0.17 -0.04 1.80 1.97 1hphA9 ARG 25 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1hphA9 ARG 25 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1hphA9 ARG 25 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.08 1hphA9 ARG 25 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1hphA9 LYS 26 H -0.10 0.55 -0.26 -0.55 8.42 8.06 1hphA9 LYS 26 HA -0.10 0.06 0.62 -0.75 4.32 4.15 1hphA9 LYS 26 HB2 -0.10 0.15 0.11 -0.04 1.87 1.98 1hphA9 LYS 26 HB3 -0.23 0.02 -0.02 -0.04 1.79 1.51 1hphA9 LYS 26 HG2 -0.08 -0.01 0.08 -0.04 1.46 1.40 1hphA9 LYS 26 HG3 -0.06 -0.03 0.00 -0.04 1.46 1.34 1hphA9 LYS 26 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1hphA9 LYS 26 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 1hphA9 LYS 26 HE2 -0.15 0.02 -0.14 -0.04 2.99 2.67 1hphA9 LYS 26 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 1hphA9 LYS 27 H -0.40 0.58 -0.07 -0.55 8.42 7.97 1hphA9 LYS 27 HA -0.37 0.01 0.42 -0.75 4.32 3.63 1hphA9 LYS 27 HB2 -1.60 0.24 0.12 -0.04 1.87 0.59 1hphA9 LYS 27 HB3 -0.59 0.00 0.01 -0.04 1.79 1.17 1hphA9 LYS 27 HG2 -0.77 0.01 -0.01 -0.04 1.46 0.65 1hphA9 LYS 27 HG3 -0.32 -0.08 -0.04 -0.04 1.46 0.98 1hphA9 LYS 27 HD2 -0.50 -0.03 -0.04 -0.04 1.69 1.08 1hphA9 LYS 27 HD3 -1.54 -0.00 -0.04 -0.04 1.68 0.06 1hphA9 LYS 27 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1hphA9 LYS 27 HE3 0.10 -0.00 -0.02 -0.04 2.99 3.03 1hphA9 LEU 28 H -0.13 0.27 -0.68 -0.55 8.37 7.28 1hphA9 LEU 28 HA -0.04 0.05 0.43 -0.75 4.35 4.04 1hphA9 LEU 28 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.61 1hphA9 LEU 28 HB3 -0.04 0.18 0.10 -0.04 1.64 1.84 1hphA9 LEU 28 HG -0.03 -0.03 0.02 -0.04 1.64 1.57 1hphA9 LEU 28 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.80 1hphA9 LEU 28 HD23 -0.03 -0.03 -0.23 -0.04 0.89 0.56 1hphA9 GLN 29 H -0.09 0.35 -0.30 -0.55 8.47 7.88 1hphA9 GLN 29 HA -0.06 0.14 0.77 -0.75 4.36 4.46 1hphA9 GLN 29 HB2 -0.07 0.07 0.08 -0.04 2.15 2.19 1hphA9 GLN 29 HB3 -0.08 -0.01 0.16 -0.04 2.02 2.04 1hphA9 GLN 29 HG2 -0.07 -0.03 0.06 -0.04 2.40 2.32 1hphA9 GLN 29 HG3 -0.05 0.04 -0.09 -0.04 2.39 2.25 1hphA9 GLN 29 HE21 -0.05 -0.01 0.03 -0.04 6.97 6.89 1hphA9 GLN 29 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1hphA9 ASP 30 H -0.08 0.34 -0.50 -0.55 8.40 7.61 1hphA9 ASP 30 HA -0.00 0.14 0.76 -0.75 4.63 4.77 1hphA9 ASP 30 HB2 -0.17 0.02 0.05 -0.04 2.71 2.58 1hphA9 ASP 30 HB3 -0.06 -0.03 0.17 -0.04 2.70 2.74 1hphA9 VAL 31 H 0.07 0.12 -0.11 -0.55 8.24 7.77 1hphA9 VAL 31 HA 0.10 0.15 0.80 -0.75 4.13 4.43 1hphA9 VAL 31 HB 0.00 0.19 -0.05 -0.04 2.12 2.22 1hphA9 VAL 31 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1hphA9 VAL 31 HG23 0.16 -0.06 0.16 -0.04 0.95 1.16 1hphA9 HIS 32 H 0.34 0.06 -0.11 -0.55 8.41 8.16 1hphA9 HIS 32 HA -0.01 0.06 0.24 -0.75 4.63 4.17 1hphA9 HIS 32 HB2 -0.01 0.03 -0.02 -0.04 3.26 3.23 1hphA9 HIS 32 HB3 -0.01 0.04 0.04 -0.04 3.20 3.23 1hphA9 HIS 32 HD2 -0.00 0.01 -0.10 -0.04 6.97 6.84 1hphA9 HIS 32 HE1 0.00 0.04 -0.06 -0.04 7.75 7.68 1hphA9 ASN 33 H -0.48 0.02 -0.51 -0.55 8.53 7.00 1hphA9 ASN 33 HA -0.21 0.07 0.42 -0.75 4.76 4.29 1hphA9 ASN 33 HB2 -0.11 -0.04 0.05 -0.04 2.88 2.74 1hphA9 ASN 33 HB3 -0.10 0.01 0.00 -0.04 2.79 2.66 1hphA9 ASN 33 HD21 -0.28 0.04 -0.05 -0.04 7.03 6.70 1hphA9 ASN 33 HD22 -0.33 0.01 -0.06 -0.04 7.74 7.32 1hphA9 PHE 34 H 0.09 0.08 -0.13 -0.55 8.34 7.82 1hphA9 PHE 34 HA -0.02 0.14 0.81 -0.75 4.62 4.80 1hphA9 PHE 34 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.07 1hphA9 PHE 34 HB3 0.01 0.00 0.15 -0.04 3.06 3.18 1hphA9 PHE 34 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1hphA9 PHE 34 HE2 0.01 0.01 -0.04 -0.04 7.38 7.33 1hphA9 PHE 34 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.26 1hphA9 VAL 35 H -0.26 0.21 -0.04 -0.55 8.24 7.60 1hphA9 VAL 35 HA -0.03 0.10 0.34 -0.75 4.13 3.78 1hphA9 VAL 35 HB -0.18 -0.06 0.13 -0.04 2.12 1.98 1hphA9 VAL 35 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 1hphA9 VAL 35 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.86 1hphA9 ALA 36 H 0.06 0.23 0.14 -0.55 8.40 8.28 1hphA9 ALA 36 HA 0.09 0.03 0.59 -0.75 4.34 4.29 1hphA9 ALA 36 HB3 0.22 0.01 0.12 -0.04 1.41 1.73 1hphA9 LEU 37 H -0.04 0.30 -0.04 -0.55 8.37 8.05 1hphA9 LEU 37 HA 0.03 0.20 0.55 -0.75 4.35 4.37 1hphA9 LEU 37 HB2 -0.02 -0.02 -0.34 -0.04 1.64 1.22 1hphA9 LEU 37 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 1hphA9 LEU 37 HG 0.02 0.07 0.03 -0.04 1.64 1.72 1hphA9 LEU 37 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1hphA9 LEU 37 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85