============================================================================= 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 -21.133 -4.843 1.561 -99.200 -91.000 TRP 8 1.040 -1.701 -2.742 2.425 -99.200 -91.000 TRP6 8 1.020 0.594 -2.396 1.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA14 GLY 0 HA2 0.09 -0.03 0.13 -0.51 4.01 3.70 2gqeA14 GLY 0 HA3 0.06 -0.08 0.20 -0.51 4.01 3.68 2gqeA14 HIS 1 H 0.12 0.17 0.08 -0.55 8.41 8.24 2gqeA14 HIS 1 HA 0.01 0.16 0.83 -0.75 4.63 4.88 2gqeA14 HIS 1 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 2gqeA14 HIS 1 HB3 0.01 -0.01 -0.09 -0.04 3.20 3.07 2gqeA14 HIS 1 HD2 0.00 -0.08 -0.38 -0.04 6.97 6.47 2gqeA14 HIS 1 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 2gqeA14 MET 2 H 0.01 0.22 0.08 -0.55 8.47 8.23 2gqeA14 MET 2 HA 0.04 0.15 0.93 -0.75 4.52 4.88 2gqeA14 MET 2 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 2gqeA14 MET 2 HB3 0.02 0.04 -0.03 -0.04 2.03 2.02 2gqeA14 MET 2 HG2 -0.00 -0.03 -0.22 -0.04 2.63 2.33 2gqeA14 MET 2 HG3 -0.00 0.02 -0.06 -0.04 2.56 2.48 2gqeA14 MET 2 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 2gqeA14 VAL 3 H 0.04 0.16 0.09 -0.55 8.24 7.98 2gqeA14 VAL 3 HA 0.05 0.00 0.29 -0.75 4.13 3.71 2gqeA14 VAL 3 HB 0.05 -0.01 -0.02 -0.04 2.12 2.09 2gqeA14 VAL 3 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 2gqeA14 VAL 3 HG23 0.03 -0.01 0.06 -0.04 0.95 1.00 2gqeA14 ILE 4 H 0.05 0.11 0.19 -0.55 8.25 8.05 2gqeA14 ILE 4 HA 0.03 0.14 1.00 -0.75 4.18 4.59 2gqeA14 ILE 4 HB 0.03 0.08 0.10 -0.04 1.89 2.06 2gqeA14 ILE 4 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.33 2gqeA14 ILE 4 HG13 0.02 0.01 0.00 -0.04 1.21 1.20 2gqeA14 ILE 4 HG23 0.05 -0.02 0.18 -0.04 0.93 1.10 2gqeA14 ILE 4 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2gqeA14 GLY 5 H 0.05 0.27 0.13 -0.55 8.43 8.34 2gqeA14 GLY 5 HA2 0.05 0.13 0.52 -0.51 4.01 4.20 2gqeA14 GLY 5 HA3 0.07 0.01 0.32 -0.51 4.01 3.91 2gqeA14 THR 6 H 0.10 0.24 0.16 -0.55 8.28 8.24 2gqeA14 THR 6 HA 0.10 0.09 0.52 -0.75 4.39 4.35 2gqeA14 THR 6 HB -0.06 -0.05 -0.09 -0.04 4.32 4.07 2gqeA14 THR 6 HG23 -0.04 -0.05 0.08 -0.04 1.22 1.17 2gqeA14 TRP 7 H -0.24 0.64 0.27 -0.55 7.97 8.08 2gqeA14 TRP 7 HA 0.00 0.17 1.01 -0.75 4.62 5.05 2gqeA14 TRP 7 HB2 0.00 0.07 -0.01 -0.04 3.23 3.25 2gqeA14 TRP 7 HB3 0.00 0.03 -0.06 -0.04 3.23 3.16 2gqeA14 TRP 7 HD1 0.00 -0.13 -0.24 -0.04 7.22 6.81 2gqeA14 TRP 7 HE1 0.00 0.42 -0.23 -0.04 10.20 10.35 2gqeA14 TRP 7 HE3 0.00 0.12 -0.35 -0.04 7.59 7.32 2gqeA14 TRP 7 HZ2 0.00 0.05 -0.39 -0.04 7.44 7.07 2gqeA14 TRP 7 HZ3 0.00 -0.10 -0.23 -0.04 7.13 6.76 2gqeA14 TRP 7 HH2 0.00 -0.14 -0.57 -0.04 7.19 6.44 2gqeA14 ASP 8 H 0.16 0.19 0.17 -0.55 8.40 8.36 2gqeA14 ASP 8 HA -0.13 0.13 0.80 -0.75 4.63 4.67 2gqeA14 ASP 8 HB2 0.04 0.08 0.03 -0.04 2.71 2.82 2gqeA14 ASP 8 HB3 -0.02 -0.05 -0.03 -0.04 2.70 2.56 2gqeA14 CYS 9 H -0.05 0.21 0.18 -0.55 8.50 8.29 2gqeA14 CYS 9 HA 0.19 0.19 0.48 -0.75 4.58 4.69 2gqeA14 CYS 9 HB2 -0.03 0.29 0.26 -0.04 2.97 3.45 2gqeA14 CYS 9 HB3 0.01 -0.25 0.17 -0.04 2.97 2.86 2gqeA14 ASP 10 H 0.08 0.01 0.22 -0.55 8.40 8.17 2gqeA14 ASP 10 HA 0.04 0.27 0.82 -0.75 4.63 5.01 2gqeA14 ASP 10 HB2 0.07 0.06 -0.09 -0.04 2.71 2.70 2gqeA14 ASP 10 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 2gqeA14 THR 11 H 0.04 -0.28 0.16 -0.55 8.28 7.66 2gqeA14 THR 11 HA 0.02 0.34 0.96 -0.75 4.39 4.96 2gqeA14 THR 11 HB 0.04 -0.16 0.14 -0.04 4.32 4.30 2gqeA14 THR 11 HG23 0.02 0.02 -0.12 -0.04 1.22 1.11 2gqeA14 CYS 12 H 0.03 -0.10 0.15 -0.55 8.50 8.03 2gqeA14 CYS 12 HA 0.01 0.29 0.69 -0.75 4.58 4.81 2gqeA14 CYS 12 HB2 0.00 0.13 0.02 -0.04 2.97 3.08 2gqeA14 CYS 12 HB3 0.01 -0.04 0.04 -0.04 2.97 2.94 2gqeA14 LEU 13 H 0.01 -0.25 -0.20 -0.55 8.37 7.38 2gqeA14 LEU 13 HA -0.00 0.05 0.15 -0.75 4.35 3.79 2gqeA14 LEU 13 HB2 -0.01 0.20 0.32 -0.04 1.64 2.10 2gqeA14 LEU 13 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.59 2gqeA14 LEU 13 HG 0.00 -0.01 -0.95 -0.04 1.64 0.65 2gqeA14 LEU 13 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2gqeA14 LEU 13 HD23 0.01 0.02 -0.33 -0.04 0.89 0.55 2gqeA14 VAL 14 H -0.04 -0.03 0.14 -0.55 8.24 7.76 2gqeA14 VAL 14 HA -0.08 0.21 0.67 -0.75 4.13 4.18 2gqeA14 VAL 14 HB -0.09 -0.23 -0.05 -0.04 2.12 1.71 2gqeA14 VAL 14 HG13 -0.12 -0.00 -0.04 -0.04 0.97 0.76 2gqeA14 VAL 14 HG23 -0.04 0.04 -0.38 -0.04 0.95 0.52 2gqeA14 GLN 15 H -0.13 0.18 0.15 -0.55 8.47 8.13 2gqeA14 GLN 15 HA -0.28 0.20 0.71 -0.75 4.36 4.24 2gqeA14 GLN 15 HB2 -0.12 -0.00 0.09 -0.04 2.15 2.07 2gqeA14 GLN 15 HB3 -0.17 0.06 -0.06 -0.04 2.02 1.82 2gqeA14 GLN 15 HG2 -0.09 0.04 -0.15 -0.04 2.40 2.17 2gqeA14 GLN 15 HG3 -0.08 -0.10 -0.09 -0.04 2.39 2.08 2gqeA14 GLN 15 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.81 2gqeA14 GLN 15 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 2gqeA14 ASN 16 H -0.65 0.55 0.33 -0.55 8.53 8.21 2gqeA14 ASN 16 HA -0.36 0.10 0.75 -0.75 4.76 4.49 2gqeA14 ASN 16 HB2 -2.02 0.10 -0.07 -0.04 2.88 0.85 2gqeA14 ASN 16 HB3 -0.48 0.00 0.12 -0.04 2.79 2.40 2gqeA14 ASN 16 HD21 -1.49 0.44 0.08 -0.04 7.03 6.02 2gqeA14 ASN 16 HD22 -0.64 0.08 -0.08 -0.04 7.74 7.05 2gqeA14 LYS 17 H -0.13 0.11 0.18 -0.55 8.42 8.02 2gqeA14 LYS 17 HA -0.00 0.23 0.59 -0.75 4.32 4.38 2gqeA14 LYS 17 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 2gqeA14 LYS 17 HB3 -0.01 0.03 0.17 -0.04 1.79 1.94 2gqeA14 LYS 17 HG2 0.06 0.01 0.08 -0.04 1.46 1.57 2gqeA14 LYS 17 HG3 0.12 -0.31 -0.21 -0.04 1.46 1.02 2gqeA14 LYS 17 HD2 0.04 0.05 -0.01 -0.04 1.69 1.73 2gqeA14 LYS 17 HD3 0.02 0.04 0.01 -0.04 1.68 1.72 2gqeA14 LYS 17 HE2 0.07 -0.05 -0.48 -0.04 2.99 2.49 2gqeA14 LYS 17 HE3 0.04 0.07 -0.10 -0.04 2.99 2.96 2gqeA14 PRO 18 HA 0.41 0.14 0.35 -0.51 4.44 4.83 2gqeA14 PRO 18 HB2 0.10 0.07 -0.06 -0.04 2.28 2.36 2gqeA14 PRO 18 HB3 0.19 -0.01 -0.04 -0.04 2.02 2.12 2gqeA14 PRO 18 HG2 0.09 0.10 -0.05 -0.04 2.03 2.13 2gqeA14 PRO 18 HG3 0.10 -0.08 -0.16 -0.04 2.03 1.84 2gqeA14 PRO 18 HD2 0.08 0.09 0.23 -0.04 3.68 4.03 2gqeA14 PRO 18 HD3 0.12 0.28 -0.17 -0.04 3.65 3.84 2gqeA14 GLU 19 H 0.14 -0.00 -0.45 -0.55 8.60 7.74 2gqeA14 GLU 19 HA 0.07 0.17 0.59 -0.75 4.29 4.37 2gqeA14 GLU 19 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 2gqeA14 GLU 19 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 2gqeA14 GLU 19 HG2 0.05 -0.01 -0.19 -0.04 2.34 2.15 2gqeA14 GLU 19 HG3 0.04 0.02 0.11 -0.04 2.34 2.47 2gqeA14 ALA 20 H 0.24 0.22 -0.44 -0.55 8.40 7.87 2gqeA14 ALA 20 HA 0.11 0.10 0.61 -0.75 4.34 4.42 2gqeA14 ALA 20 HB3 0.25 0.00 0.09 -0.04 1.41 1.71 2gqeA14 ILE 21 H 0.13 0.03 0.18 -0.55 8.25 8.04 2gqeA14 ILE 21 HA -0.00 0.28 0.89 -0.75 4.18 4.59 2gqeA14 ILE 21 HB 0.04 -0.04 0.05 -0.04 1.89 1.91 2gqeA14 ILE 21 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.42 2gqeA14 ILE 21 HG13 0.01 0.14 -0.20 -0.04 1.21 1.12 2gqeA14 ILE 21 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 2gqeA14 ILE 21 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 2gqeA14 LYS 22 H 0.20 0.00 0.16 -0.55 8.42 8.23 2gqeA14 LYS 22 HA 0.24 0.20 0.83 -0.75 4.32 4.83 2gqeA14 LYS 22 HB2 0.12 -0.12 -0.18 -0.04 1.87 1.66 2gqeA14 LYS 22 HB3 0.08 0.02 -0.22 -0.04 1.79 1.63 2gqeA14 LYS 22 HG2 0.09 -0.15 -0.07 -0.04 1.46 1.29 2gqeA14 LYS 22 HG3 0.09 0.12 -0.16 -0.04 1.46 1.48 2gqeA14 LYS 22 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 2gqeA14 LYS 22 HD3 0.05 0.06 -0.12 -0.04 1.68 1.64 2gqeA14 LYS 22 HE2 0.03 0.02 -0.07 -0.04 2.99 2.94 2gqeA14 LYS 22 HE3 0.04 0.03 -0.15 -0.04 2.99 2.86 2gqeA14 CYS 23 H 0.26 0.42 0.23 -0.55 8.50 8.86 2gqeA14 CYS 23 HA -0.05 0.20 0.44 -0.75 4.58 4.41 2gqeA14 CYS 23 HB2 0.16 0.17 0.20 -0.04 2.97 3.47 2gqeA14 CYS 23 HB3 0.05 -0.41 0.19 -0.04 2.97 2.76 2gqeA14 VAL 24 H -0.12 0.21 0.14 -0.55 8.24 7.92 2gqeA14 VAL 24 HA -0.01 0.26 0.81 -0.75 4.13 4.44 2gqeA14 VAL 24 HB -0.06 0.01 0.10 -0.04 2.12 2.13 2gqeA14 VAL 24 HG13 -0.10 -0.00 0.02 -0.04 0.97 0.85 2gqeA14 VAL 24 HG23 -0.02 0.02 0.14 -0.04 0.95 1.04 2gqeA14 ALA 25 H -0.02 -0.28 -0.20 -0.55 8.40 7.35 2gqeA14 ALA 25 HA -0.02 0.31 0.87 -0.75 4.34 4.75 2gqeA14 ALA 25 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.30 2gqeA14 CYS 26 H 0.00 -0.18 0.10 -0.55 8.50 7.87 2gqeA14 CYS 26 HA 0.01 0.34 0.84 -0.75 4.58 5.02 2gqeA14 CYS 26 HB2 0.02 0.12 0.06 -0.04 2.97 3.13 2gqeA14 CYS 26 HB3 0.01 -0.00 -0.02 -0.04 2.97 2.92 2gqeA14 GLU 27 H 0.03 -0.26 -0.12 -0.55 8.60 7.70 2gqeA14 GLU 27 HA 0.06 0.27 0.28 -0.75 4.29 4.14 2gqeA14 GLU 27 HB2 0.03 0.21 0.27 -0.04 2.09 2.56 2gqeA14 GLU 27 HB3 0.03 -0.00 0.10 -0.04 1.99 2.09 2gqeA14 GLU 27 HG2 0.02 0.05 -0.70 -0.04 2.34 1.67 2gqeA14 GLU 27 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 2gqeA14 THR 28 H 0.10 -0.19 0.06 -0.55 8.28 7.71 2gqeA14 THR 28 HA 0.06 0.30 0.64 -0.75 4.39 4.64 2gqeA14 THR 28 HB 0.13 -0.23 0.08 -0.04 4.32 4.26 2gqeA14 THR 28 HG23 0.15 0.02 -0.28 -0.04 1.22 1.07 2gqeA14 PRO 29 HA 0.02 0.09 0.51 -0.51 4.44 4.55 2gqeA14 PRO 29 HB2 -0.02 0.11 0.03 -0.04 2.28 2.36 2gqeA14 PRO 29 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2gqeA14 PRO 29 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2gqeA14 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA14 PRO 29 HD2 0.04 0.00 0.21 -0.04 3.68 3.89 2gqeA14 PRO 29 HD3 0.03 0.22 0.23 -0.04 3.65 4.10 2gqeA14 LYS 30 H -0.07 0.53 0.45 -0.55 8.42 8.77 2gqeA14 LYS 30 HA -0.56 -0.06 0.28 -0.75 4.32 3.23 2gqeA14 LYS 30 HB2 -0.72 -0.16 -0.28 -0.04 1.87 0.66 2gqeA14 LYS 30 HB3 -0.31 0.13 0.09 -0.04 1.79 1.66 2gqeA14 LYS 30 HG2 -0.63 0.23 -0.27 -0.04 1.46 0.75 2gqeA14 LYS 30 HG3 -1.78 -0.13 -0.11 -0.04 1.46 -0.61 2gqeA14 LYS 30 HD2 -0.28 -0.04 -0.02 -0.04 1.69 1.31 2gqeA14 LYS 30 HD3 -0.37 0.02 -0.09 -0.04 1.68 1.20 2gqeA14 LYS 30 HE2 -0.77 -0.16 -0.08 -0.04 2.99 1.93 2gqeA14 LYS 30 HE3 -0.22 -0.00 -0.20 -0.04 2.99 2.53 2gqeA14 PRO 31 HA -0.12 0.13 0.24 -0.51 4.44 4.17 2gqeA14 PRO 31 HB2 -0.12 0.02 0.06 -0.04 2.28 2.20 2gqeA14 PRO 31 HB3 -0.09 0.02 0.06 -0.04 2.02 1.96 2gqeA14 PRO 31 HG2 -0.29 0.03 0.03 -0.04 2.03 1.76 2gqeA14 PRO 31 HG3 -0.13 0.02 0.03 -0.04 2.03 1.91 2gqeA14 PRO 31 HD2 -0.89 0.07 0.09 -0.04 3.68 2.91 2gqeA14 PRO 31 HD3 -0.28 0.11 0.10 -0.04 3.65 3.54