============================================================================= 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. HIS 2 0.900 -16.878 -0.293 -5.530 -99.200 -91.000 TRP 8 1.040 -1.584 -2.692 2.382 -99.200 -91.000 TRP6 8 1.020 0.701 -2.345 1.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA16 GLY 0 HA2 -0.21 -0.02 0.20 -0.51 4.01 3.48 2gqeA16 GLY 0 HA3 -0.46 -0.03 0.13 -0.51 4.01 3.14 2gqeA16 HIS 1 H -0.09 0.17 -0.04 -0.55 8.41 7.91 2gqeA16 HIS 1 HA 0.01 0.04 0.44 -0.75 4.63 4.36 2gqeA16 HIS 1 HB2 0.01 -0.03 -0.07 -0.04 3.26 3.13 2gqeA16 HIS 1 HB3 0.01 0.15 0.12 -0.04 3.20 3.43 2gqeA16 HIS 1 HD2 0.01 0.05 -0.11 -0.04 6.97 6.87 2gqeA16 HIS 1 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2gqeA16 MET 2 H 0.08 0.19 0.08 -0.55 8.47 8.28 2gqeA16 MET 2 HA 0.07 0.08 0.76 -0.75 4.52 4.68 2gqeA16 MET 2 HB2 0.04 -0.02 0.05 -0.04 2.15 2.17 2gqeA16 MET 2 HB3 0.04 0.04 0.06 -0.04 2.03 2.13 2gqeA16 MET 2 HG2 0.04 -0.00 0.10 -0.04 2.63 2.73 2gqeA16 MET 2 HG3 0.05 -0.00 -0.17 -0.04 2.56 2.39 2gqeA16 MET 2 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2gqeA16 VAL 3 H 0.04 0.14 0.20 -0.55 8.24 8.08 2gqeA16 VAL 3 HA 0.04 0.23 0.80 -0.75 4.13 4.45 2gqeA16 VAL 3 HB 0.01 0.01 0.07 -0.04 2.12 2.18 2gqeA16 VAL 3 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 2gqeA16 VAL 3 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 2gqeA16 ILE 4 H 0.04 0.02 0.01 -0.55 8.25 7.76 2gqeA16 ILE 4 HA 0.03 0.08 0.67 -0.75 4.18 4.20 2gqeA16 ILE 4 HB 0.02 -0.00 0.12 -0.04 1.89 1.98 2gqeA16 ILE 4 HG12 0.02 0.01 0.04 -0.04 1.49 1.51 2gqeA16 ILE 4 HG13 0.02 0.04 -0.04 -0.04 1.21 1.18 2gqeA16 ILE 4 HG23 0.03 0.01 0.13 -0.04 0.93 1.06 2gqeA16 ILE 4 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 2gqeA16 GLY 5 H 0.05 0.25 0.14 -0.55 8.43 8.32 2gqeA16 GLY 5 HA2 0.06 0.11 0.39 -0.51 4.01 4.05 2gqeA16 GLY 5 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 2gqeA16 THR 6 H 0.04 -0.01 0.17 -0.55 8.28 7.94 2gqeA16 THR 6 HA 0.06 0.13 0.60 -0.75 4.39 4.42 2gqeA16 THR 6 HB -0.13 0.00 -0.08 -0.04 4.32 4.06 2gqeA16 THR 6 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 2gqeA16 TRP 7 H -0.28 0.49 0.30 -0.55 7.97 7.93 2gqeA16 TRP 7 HA 0.00 0.17 0.90 -0.75 4.62 4.94 2gqeA16 TRP 7 HB2 0.00 0.02 -0.06 -0.04 3.23 3.15 2gqeA16 TRP 7 HB3 0.00 0.08 0.02 -0.04 3.23 3.30 2gqeA16 TRP 7 HD1 0.00 0.05 -0.11 -0.04 7.22 7.12 2gqeA16 TRP 7 HE1 0.00 0.39 -0.19 -0.04 10.20 10.36 2gqeA16 TRP 7 HE3 0.00 0.06 -0.32 -0.04 7.59 7.29 2gqeA16 TRP 7 HZ2 -0.00 0.07 -0.42 -0.04 7.44 7.05 2gqeA16 TRP 7 HZ3 0.00 -0.09 -0.18 -0.04 7.13 6.82 2gqeA16 TRP 7 HH2 0.00 -0.12 -0.52 -0.04 7.19 6.51 2gqeA16 ASP 8 H 0.15 0.20 0.15 -0.55 8.40 8.36 2gqeA16 ASP 8 HA -0.08 0.04 0.69 -0.75 4.63 4.52 2gqeA16 ASP 8 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 2gqeA16 ASP 8 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 2gqeA16 CYS 9 H -0.06 0.44 0.17 -0.55 8.50 8.51 2gqeA16 CYS 9 HA 0.20 0.16 0.38 -0.75 4.58 4.57 2gqeA16 CYS 9 HB2 -0.04 0.35 0.28 -0.04 2.97 3.53 2gqeA16 CYS 9 HB3 0.01 -0.29 0.16 -0.04 2.97 2.80 2gqeA16 ASP 10 H 0.08 0.03 0.22 -0.55 8.40 8.18 2gqeA16 ASP 10 HA 0.04 0.24 0.75 -0.75 4.63 4.91 2gqeA16 ASP 10 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 2gqeA16 ASP 10 HB3 0.04 0.04 0.16 -0.04 2.70 2.89 2gqeA16 THR 11 H 0.04 -0.30 0.20 -0.55 8.28 7.67 2gqeA16 THR 11 HA 0.02 0.33 0.94 -0.75 4.39 4.93 2gqeA16 THR 11 HB 0.04 -0.10 0.03 -0.04 4.32 4.26 2gqeA16 THR 11 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.02 2gqeA16 CYS 12 H 0.02 -0.23 0.17 -0.55 8.50 7.92 2gqeA16 CYS 12 HA 0.00 0.34 0.86 -0.75 4.58 5.03 2gqeA16 CYS 12 HB2 -0.00 0.14 0.03 -0.04 2.97 3.09 2gqeA16 CYS 12 HB3 0.01 -0.03 -0.04 -0.04 2.97 2.87 2gqeA16 LEU 13 H 0.01 -0.23 -0.14 -0.55 8.37 7.47 2gqeA16 LEU 13 HA -0.00 0.07 0.17 -0.75 4.35 3.83 2gqeA16 LEU 13 HB2 -0.01 0.20 -0.37 -0.04 1.64 1.42 2gqeA16 LEU 13 HB3 -0.01 0.01 0.14 -0.04 1.64 1.74 2gqeA16 LEU 13 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 2gqeA16 LEU 13 HD13 0.01 0.01 -0.34 -0.04 0.93 0.57 2gqeA16 LEU 13 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2gqeA16 VAL 14 H -0.04 -0.02 0.07 -0.55 8.24 7.71 2gqeA16 VAL 14 HA -0.07 0.20 0.69 -0.75 4.13 4.20 2gqeA16 VAL 14 HB -0.09 -0.23 -0.06 -0.04 2.12 1.70 2gqeA16 VAL 14 HG13 -0.13 -0.00 -0.11 -0.04 0.97 0.68 2gqeA16 VAL 14 HG23 -0.04 0.07 -0.33 -0.04 0.95 0.60 2gqeA16 GLN 15 H -0.12 0.19 0.14 -0.55 8.47 8.13 2gqeA16 GLN 15 HA -0.26 0.25 0.73 -0.75 4.36 4.32 2gqeA16 GLN 15 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.07 2gqeA16 GLN 15 HB3 -0.16 0.04 -0.11 -0.04 2.02 1.75 2gqeA16 GLN 15 HG2 -0.08 0.03 -0.24 -0.04 2.40 2.07 2gqeA16 GLN 15 HG3 -0.07 -0.05 -0.08 -0.04 2.39 2.15 2gqeA16 GLN 15 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 2gqeA16 GLN 15 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 2gqeA16 ASN 16 H -0.67 0.58 0.29 -0.55 8.53 8.19 2gqeA16 ASN 16 HA -0.36 0.12 0.79 -0.75 4.76 4.56 2gqeA16 ASN 16 HB2 -1.87 0.12 -0.05 -0.04 2.88 1.03 2gqeA16 ASN 16 HB3 -0.49 -0.01 0.14 -0.04 2.79 2.40 2gqeA16 ASN 16 HD21 -1.31 0.43 0.17 -0.04 7.03 6.29 2gqeA16 ASN 16 HD22 -0.62 0.11 -0.04 -0.04 7.74 7.15 2gqeA16 LYS 17 H -0.15 0.13 0.18 -0.55 8.42 8.02 2gqeA16 LYS 17 HA -0.01 0.12 0.56 -0.75 4.32 4.24 2gqeA16 LYS 17 HB2 0.03 0.09 0.15 -0.04 1.87 2.10 2gqeA16 LYS 17 HB3 -0.02 0.03 0.16 -0.04 1.79 1.92 2gqeA16 LYS 17 HG2 0.04 0.02 0.09 -0.04 1.46 1.57 2gqeA16 LYS 17 HG3 0.12 -0.27 -0.18 -0.04 1.46 1.08 2gqeA16 LYS 17 HD2 0.04 0.06 -0.14 -0.04 1.69 1.62 2gqeA16 LYS 17 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 2gqeA16 LYS 17 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2gqeA16 LYS 17 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2gqeA16 PRO 18 HA 0.43 0.14 0.40 -0.51 4.44 4.89 2gqeA16 PRO 18 HB2 0.11 0.06 -0.02 -0.04 2.28 2.38 2gqeA16 PRO 18 HB3 0.20 0.28 0.03 -0.04 2.02 2.48 2gqeA16 PRO 18 HG2 0.09 0.07 -0.04 -0.04 2.03 2.11 2gqeA16 PRO 18 HG3 0.10 -0.08 -0.26 -0.04 2.03 1.74 2gqeA16 PRO 18 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 2gqeA16 PRO 18 HD3 0.12 0.04 -0.15 -0.04 3.65 3.62 2gqeA16 GLU 19 H 0.13 -0.04 -0.47 -0.55 8.60 7.68 2gqeA16 GLU 19 HA 0.07 0.19 0.58 -0.75 4.29 4.38 2gqeA16 GLU 19 HB2 0.04 0.04 0.03 -0.04 2.09 2.16 2gqeA16 GLU 19 HB3 0.05 -0.09 0.03 -0.04 1.99 1.94 2gqeA16 GLU 19 HG2 0.04 -0.02 -0.24 -0.04 2.34 2.07 2gqeA16 GLU 19 HG3 0.04 0.04 0.10 -0.04 2.34 2.47 2gqeA16 ALA 20 H 0.24 0.23 -0.41 -0.55 8.40 7.91 2gqeA16 ALA 20 HA 0.11 0.10 0.64 -0.75 4.34 4.44 2gqeA16 ALA 20 HB3 0.24 0.00 0.09 -0.04 1.41 1.70 2gqeA16 ILE 21 H 0.12 0.04 0.18 -0.55 8.25 8.05 2gqeA16 ILE 21 HA 0.00 0.26 0.84 -0.75 4.18 4.54 2gqeA16 ILE 21 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 2gqeA16 ILE 21 HG12 -0.02 0.08 0.10 -0.04 1.49 1.60 2gqeA16 ILE 21 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 2gqeA16 ILE 21 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.75 2gqeA16 ILE 21 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.83 2gqeA16 LYS 22 H 0.19 0.01 0.14 -0.55 8.42 8.21 2gqeA16 LYS 22 HA 0.24 0.23 0.87 -0.75 4.32 4.90 2gqeA16 LYS 22 HB2 0.13 -0.11 -0.19 -0.04 1.87 1.65 2gqeA16 LYS 22 HB3 0.08 0.03 -0.23 -0.04 1.79 1.63 2gqeA16 LYS 22 HG2 0.06 0.05 -0.12 -0.04 1.46 1.41 2gqeA16 LYS 22 HG3 0.09 -0.18 -0.02 -0.04 1.46 1.31 2gqeA16 LYS 22 HD2 0.10 0.01 -0.47 -0.04 1.69 1.29 2gqeA16 LYS 22 HD3 0.07 -0.06 -0.08 -0.04 1.68 1.57 2gqeA16 LYS 22 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2gqeA16 LYS 22 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2gqeA16 CYS 23 H 0.28 0.44 0.23 -0.55 8.50 8.90 2gqeA16 CYS 23 HA -0.10 0.18 0.45 -0.75 4.58 4.36 2gqeA16 CYS 23 HB2 0.18 0.19 0.20 -0.04 2.97 3.50 2gqeA16 CYS 23 HB3 0.05 -0.41 0.20 -0.04 2.97 2.77 2gqeA16 VAL 24 H -0.15 0.21 0.14 -0.55 8.24 7.89 2gqeA16 VAL 24 HA -0.01 0.26 0.77 -0.75 4.13 4.39 2gqeA16 VAL 24 HB -0.06 0.01 0.11 -0.04 2.12 2.13 2gqeA16 VAL 24 HG13 -0.11 0.01 -0.00 -0.04 0.97 0.82 2gqeA16 VAL 24 HG23 -0.03 0.02 0.14 -0.04 0.95 1.03 2gqeA16 ALA 25 H -0.03 -0.27 -0.27 -0.55 8.40 7.28 2gqeA16 ALA 25 HA -0.02 0.31 0.88 -0.75 4.34 4.76 2gqeA16 ALA 25 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2gqeA16 CYS 26 H -0.00 -0.18 0.08 -0.55 8.50 7.85 2gqeA16 CYS 26 HA 0.01 0.33 0.84 -0.75 4.58 5.00 2gqeA16 CYS 26 HB2 0.02 0.12 0.04 -0.04 2.97 3.11 2gqeA16 CYS 26 HB3 0.01 -0.00 -0.04 -0.04 2.97 2.90 2gqeA16 GLU 27 H 0.03 -0.26 -0.12 -0.55 8.60 7.71 2gqeA16 GLU 27 HA 0.06 0.29 0.30 -0.75 4.29 4.18 2gqeA16 GLU 27 HB2 0.03 0.22 0.29 -0.04 2.09 2.58 2gqeA16 GLU 27 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 2gqeA16 GLU 27 HG2 0.02 0.01 -0.15 -0.04 2.34 2.17 2gqeA16 GLU 27 HG3 0.02 -0.03 -0.34 -0.04 2.34 1.95 2gqeA16 THR 28 H 0.11 -0.19 0.07 -0.55 8.28 7.72 2gqeA16 THR 28 HA 0.07 0.31 0.66 -0.75 4.39 4.67 2gqeA16 THR 28 HB 0.14 -0.23 0.07 -0.04 4.32 4.26 2gqeA16 THR 28 HG23 0.15 0.04 -0.27 -0.04 1.22 1.10 2gqeA16 PRO 29 HA 0.02 0.08 0.51 -0.51 4.44 4.53 2gqeA16 PRO 29 HB2 -0.02 0.14 0.03 -0.04 2.28 2.38 2gqeA16 PRO 29 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2gqeA16 PRO 29 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2gqeA16 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA16 PRO 29 HD2 0.04 0.01 0.20 -0.04 3.68 3.89 2gqeA16 PRO 29 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 2gqeA16 LYS 30 H -0.07 0.52 0.45 -0.55 8.42 8.77 2gqeA16 LYS 30 HA -0.56 -0.06 0.30 -0.75 4.32 3.25 2gqeA16 LYS 30 HB2 -0.76 -0.13 -0.20 -0.04 1.87 0.74 2gqeA16 LYS 30 HB3 -0.30 0.15 0.13 -0.04 1.79 1.73 2gqeA16 LYS 30 HG2 -0.58 -0.07 -0.25 -0.04 1.46 0.53 2gqeA16 LYS 30 HG3 -1.58 -0.08 -0.07 -0.04 1.46 -0.31 2gqeA16 LYS 30 HD2 -0.27 0.02 -0.00 -0.04 1.69 1.41 2gqeA16 LYS 30 HD3 -0.34 -0.08 -0.07 -0.04 1.68 1.15 2gqeA16 LYS 30 HE2 -0.67 -0.14 -0.03 -0.04 2.99 2.12 2gqeA16 LYS 30 HE3 -0.28 0.02 -0.11 -0.04 2.99 2.58 2gqeA16 PRO 31 HA -0.12 0.13 0.24 -0.51 4.44 4.18 2gqeA16 PRO 31 HB2 -0.11 0.02 0.07 -0.04 2.28 2.21 2gqeA16 PRO 31 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 2gqeA16 PRO 31 HG2 -0.27 0.05 0.04 -0.04 2.03 1.80 2gqeA16 PRO 31 HG3 -0.14 0.01 0.03 -0.04 2.03 1.89 2gqeA16 PRO 31 HD2 -0.79 0.08 0.11 -0.04 3.68 3.04 2gqeA16 PRO 31 HD3 -0.28 0.10 0.11 -0.04 3.65 3.54