============================================================================= 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 -12.951 6.562 2.988 -99.200 -91.000 TRP 8 1.040 -1.514 -2.708 2.336 -99.200 -91.000 TRP6 8 1.020 0.751 -2.214 1.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA18 GLY 0 HA2 -0.18 -0.08 0.18 -0.51 4.01 3.42 2gqeA18 GLY 0 HA3 -0.07 -0.00 0.16 -0.51 4.01 3.59 2gqeA18 HIS 1 H -0.01 0.09 0.12 -0.55 8.41 8.06 2gqeA18 HIS 1 HA -0.00 0.26 0.87 -0.75 4.63 5.00 2gqeA18 HIS 1 HB2 0.00 0.06 0.15 -0.04 3.26 3.44 2gqeA18 HIS 1 HB3 0.00 -0.14 0.21 -0.04 3.20 3.23 2gqeA18 HIS 1 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 2gqeA18 HIS 1 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.69 2gqeA18 MET 2 H 0.14 0.15 0.15 -0.55 8.47 8.36 2gqeA18 MET 2 HA 0.04 0.17 0.48 -0.75 4.52 4.46 2gqeA18 MET 2 HB2 0.04 0.03 0.11 -0.04 2.15 2.29 2gqeA18 MET 2 HB3 0.04 -0.02 0.08 -0.04 2.03 2.08 2gqeA18 MET 2 HG2 0.02 0.00 0.06 -0.04 2.63 2.67 2gqeA18 MET 2 HG3 0.02 -0.02 0.13 -0.04 2.56 2.65 2gqeA18 MET 2 HE3 0.02 -0.01 0.07 -0.04 2.10 2.13 2gqeA18 VAL 3 H 0.10 0.02 -0.67 -0.55 8.24 7.14 2gqeA18 VAL 3 HA 0.03 0.20 0.92 -0.75 4.13 4.54 2gqeA18 VAL 3 HB 0.02 0.05 -0.09 -0.04 2.12 2.06 2gqeA18 VAL 3 HG13 0.04 -0.02 0.02 -0.04 0.97 0.96 2gqeA18 VAL 3 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 2gqeA18 ILE 4 H 0.03 0.23 0.06 -0.55 8.25 8.02 2gqeA18 ILE 4 HA 0.03 0.19 0.90 -0.75 4.18 4.54 2gqeA18 ILE 4 HB 0.02 0.04 0.19 -0.04 1.89 2.10 2gqeA18 ILE 4 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.45 2gqeA18 ILE 4 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 2gqeA18 ILE 4 HG23 0.02 0.03 -0.14 -0.04 0.93 0.80 2gqeA18 ILE 4 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2gqeA18 GLY 5 H 0.05 0.08 -0.15 -0.55 8.43 7.86 2gqeA18 GLY 5 HA2 0.07 0.14 0.43 -0.51 4.01 4.14 2gqeA18 GLY 5 HA3 0.07 -0.01 0.30 -0.51 4.01 3.86 2gqeA18 THR 6 H 0.05 -0.09 -0.50 -0.55 8.28 7.20 2gqeA18 THR 6 HA 0.04 0.04 0.44 -0.75 4.39 4.16 2gqeA18 THR 6 HB -0.15 -0.01 -0.18 -0.04 4.32 3.94 2gqeA18 THR 6 HG23 -0.03 -0.05 -0.13 -0.04 1.22 0.98 2gqeA18 TRP 7 H -0.27 0.40 0.25 -0.55 7.97 7.80 2gqeA18 TRP 7 HA 0.00 0.18 0.86 -0.75 4.62 4.91 2gqeA18 TRP 7 HB2 0.00 0.01 -0.07 -0.04 3.23 3.13 2gqeA18 TRP 7 HB3 0.00 0.07 0.05 -0.04 3.23 3.31 2gqeA18 TRP 7 HD1 0.00 -0.02 -0.16 -0.04 7.22 7.00 2gqeA18 TRP 7 HE1 0.00 0.34 -0.22 -0.04 10.20 10.28 2gqeA18 TRP 7 HE3 0.00 0.04 -0.34 -0.04 7.59 7.26 2gqeA18 TRP 7 HZ2 0.00 0.05 -0.36 -0.04 7.44 7.10 2gqeA18 TRP 7 HZ3 0.00 -0.11 -0.20 -0.04 7.13 6.78 2gqeA18 TRP 7 HH2 0.00 -0.14 -0.67 -0.04 7.19 6.33 2gqeA18 ASP 8 H 0.15 0.21 0.16 -0.55 8.40 8.38 2gqeA18 ASP 8 HA -0.07 0.05 0.71 -0.75 4.63 4.57 2gqeA18 ASP 8 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 2gqeA18 ASP 8 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.59 2gqeA18 CYS 9 H -0.04 0.53 0.20 -0.55 8.50 8.64 2gqeA18 CYS 9 HA 0.21 0.14 0.37 -0.75 4.58 4.55 2gqeA18 CYS 9 HB2 -0.00 0.33 0.26 -0.04 2.97 3.52 2gqeA18 CYS 9 HB3 0.02 -0.28 0.14 -0.04 2.97 2.82 2gqeA18 ASP 10 H 0.09 0.06 0.21 -0.55 8.40 8.21 2gqeA18 ASP 10 HA 0.04 0.26 0.80 -0.75 4.63 4.97 2gqeA18 ASP 10 HB2 0.06 0.09 -0.09 -0.04 2.71 2.73 2gqeA18 ASP 10 HB3 0.05 0.00 0.04 -0.04 2.70 2.75 2gqeA18 THR 11 H 0.05 -0.27 0.16 -0.55 8.28 7.66 2gqeA18 THR 11 HA 0.02 0.33 0.95 -0.75 4.39 4.94 2gqeA18 THR 11 HB 0.04 -0.14 0.10 -0.04 4.32 4.28 2gqeA18 THR 11 HG23 0.02 0.03 -0.14 -0.04 1.22 1.10 2gqeA18 CYS 12 H 0.03 -0.17 0.15 -0.55 8.50 7.97 2gqeA18 CYS 12 HA 0.01 0.33 0.82 -0.75 4.58 4.99 2gqeA18 CYS 12 HB2 0.01 0.13 0.03 -0.04 2.97 3.09 2gqeA18 CYS 12 HB3 0.02 -0.04 -0.01 -0.04 2.97 2.89 2gqeA18 LEU 13 H 0.02 -0.24 -0.17 -0.55 8.37 7.42 2gqeA18 LEU 13 HA 0.00 0.08 0.17 -0.75 4.35 3.84 2gqeA18 LEU 13 HB2 -0.00 0.22 -0.37 -0.04 1.64 1.44 2gqeA18 LEU 13 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 2gqeA18 LEU 13 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 2gqeA18 LEU 13 HD13 0.01 -0.00 -0.38 -0.04 0.93 0.52 2gqeA18 LEU 13 HD23 0.00 0.01 -0.07 -0.04 0.89 0.78 2gqeA18 VAL 14 H -0.03 0.01 0.08 -0.55 8.24 7.75 2gqeA18 VAL 14 HA -0.07 0.18 0.62 -0.75 4.13 4.12 2gqeA18 VAL 14 HB -0.08 -0.23 -0.08 -0.04 2.12 1.68 2gqeA18 VAL 14 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.70 2gqeA18 VAL 14 HG23 -0.04 0.05 -0.31 -0.04 0.95 0.61 2gqeA18 GLN 15 H -0.12 0.19 0.13 -0.55 8.47 8.13 2gqeA18 GLN 15 HA -0.26 0.24 0.72 -0.75 4.36 4.31 2gqeA18 GLN 15 HB2 -0.11 -0.01 0.08 -0.04 2.15 2.06 2gqeA18 GLN 15 HB3 -0.15 0.04 -0.13 -0.04 2.02 1.74 2gqeA18 GLN 15 HG2 -0.07 0.09 -0.20 -0.04 2.40 2.18 2gqeA18 GLN 15 HG3 -0.07 -0.11 -0.11 -0.04 2.39 2.05 2gqeA18 GLN 15 HE21 -0.05 0.01 -0.09 -0.04 6.97 6.79 2gqeA18 GLN 15 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.59 2gqeA18 ASN 16 H -0.67 0.60 0.25 -0.55 8.53 8.16 2gqeA18 ASN 16 HA -0.37 0.11 0.77 -0.75 4.76 4.52 2gqeA18 ASN 16 HB2 -2.06 0.09 -0.07 -0.04 2.88 0.81 2gqeA18 ASN 16 HB3 -0.52 -0.00 0.13 -0.04 2.79 2.35 2gqeA18 ASN 16 HD21 -1.37 0.44 0.14 -0.04 7.03 6.20 2gqeA18 ASN 16 HD22 -0.60 0.09 -0.05 -0.04 7.74 7.14 2gqeA18 LYS 17 H -0.16 0.14 0.16 -0.55 8.42 8.00 2gqeA18 LYS 17 HA -0.01 0.10 0.50 -0.75 4.32 4.16 2gqeA18 LYS 17 HB2 0.04 0.03 0.11 -0.04 1.87 2.02 2gqeA18 LYS 17 HB3 -0.00 0.06 0.14 -0.04 1.79 1.94 2gqeA18 LYS 17 HG2 0.04 0.05 0.07 -0.04 1.46 1.58 2gqeA18 LYS 17 HG3 0.12 -0.27 -0.19 -0.04 1.46 1.08 2gqeA18 LYS 17 HD2 0.05 0.06 -0.17 -0.04 1.69 1.60 2gqeA18 LYS 17 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2gqeA18 LYS 17 HE2 0.02 0.04 -0.02 -0.04 2.99 3.00 2gqeA18 LYS 17 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2gqeA18 PRO 18 HA 0.46 0.17 0.35 -0.51 4.44 4.91 2gqeA18 PRO 18 HB2 0.11 0.07 -0.02 -0.04 2.28 2.40 2gqeA18 PRO 18 HB3 0.20 0.16 -0.04 -0.04 2.02 2.31 2gqeA18 PRO 18 HG2 0.08 0.06 -0.03 -0.04 2.03 2.10 2gqeA18 PRO 18 HG3 0.10 -0.06 -0.06 -0.04 2.03 1.96 2gqeA18 PRO 18 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 2gqeA18 PRO 18 HD3 0.12 0.12 -0.01 -0.04 3.65 3.83 2gqeA18 GLU 19 H 0.13 -0.05 -0.48 -0.55 8.60 7.66 2gqeA18 GLU 19 HA 0.06 0.19 0.58 -0.75 4.29 4.37 2gqeA18 GLU 19 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2gqeA18 GLU 19 HB3 0.06 -0.09 0.01 -0.04 1.99 1.93 2gqeA18 GLU 19 HG2 0.05 -0.01 -0.24 -0.04 2.34 2.09 2gqeA18 GLU 19 HG3 0.04 0.05 0.10 -0.04 2.34 2.48 2gqeA18 ALA 20 H 0.24 0.20 -0.44 -0.55 8.40 7.86 2gqeA18 ALA 20 HA 0.11 0.10 0.57 -0.75 4.34 4.37 2gqeA18 ALA 20 HB3 0.25 -0.00 0.10 -0.04 1.41 1.72 2gqeA18 ILE 21 H 0.14 0.02 0.18 -0.55 8.25 8.04 2gqeA18 ILE 21 HA 0.01 0.33 0.88 -0.75 4.18 4.65 2gqeA18 ILE 21 HB 0.01 0.06 0.11 -0.04 1.89 2.03 2gqeA18 ILE 21 HG12 0.07 -0.08 -0.03 -0.04 1.49 1.41 2gqeA18 ILE 21 HG13 0.04 0.00 -0.35 -0.04 1.21 0.86 2gqeA18 ILE 21 HG23 0.03 0.00 -0.09 -0.04 0.93 0.84 2gqeA18 ILE 21 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 2gqeA18 LYS 22 H 0.23 0.00 0.16 -0.55 8.42 8.26 2gqeA18 LYS 22 HA 0.23 0.19 0.69 -0.75 4.32 4.68 2gqeA18 LYS 22 HB2 0.13 -0.09 -0.18 -0.04 1.87 1.69 2gqeA18 LYS 22 HB3 0.08 0.07 -0.18 -0.04 1.79 1.72 2gqeA18 LYS 22 HG2 0.09 -0.18 -0.11 -0.04 1.46 1.22 2gqeA18 LYS 22 HG3 0.10 0.09 -0.18 -0.04 1.46 1.43 2gqeA18 LYS 22 HD2 0.05 0.08 -0.08 -0.04 1.69 1.69 2gqeA18 LYS 22 HD3 0.05 0.01 -0.12 -0.04 1.68 1.58 2gqeA18 LYS 22 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2gqeA18 LYS 22 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.89 2gqeA18 CYS 23 H 0.29 0.46 0.17 -0.55 8.50 8.87 2gqeA18 CYS 23 HA -0.04 0.18 0.48 -0.75 4.58 4.44 2gqeA18 CYS 23 HB2 0.22 0.17 0.20 -0.04 2.97 3.52 2gqeA18 CYS 23 HB3 0.07 -0.46 0.20 -0.04 2.97 2.73 2gqeA18 VAL 24 H -0.12 0.22 0.13 -0.55 8.24 7.92 2gqeA18 VAL 24 HA -0.00 0.25 0.75 -0.75 4.13 4.38 2gqeA18 VAL 24 HB -0.05 0.01 0.10 -0.04 2.12 2.14 2gqeA18 VAL 24 HG13 -0.10 -0.01 0.03 -0.04 0.97 0.85 2gqeA18 VAL 24 HG23 -0.02 0.02 0.13 -0.04 0.95 1.04 2gqeA18 ALA 25 H -0.01 -0.29 -0.34 -0.55 8.40 7.21 2gqeA18 ALA 25 HA -0.01 0.30 0.83 -0.75 4.34 4.70 2gqeA18 ALA 25 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2gqeA18 CYS 26 H 0.01 -0.18 0.09 -0.55 8.50 7.87 2gqeA18 CYS 26 HA 0.02 0.34 0.85 -0.75 4.58 5.03 2gqeA18 CYS 26 HB2 0.03 0.12 0.06 -0.04 2.97 3.13 2gqeA18 CYS 26 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 2gqeA18 GLU 27 H 0.04 -0.25 -0.08 -0.55 8.60 7.77 2gqeA18 GLU 27 HA 0.07 0.28 0.31 -0.75 4.29 4.20 2gqeA18 GLU 27 HB2 0.03 0.15 0.30 -0.04 2.09 2.53 2gqeA18 GLU 27 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 2gqeA18 GLU 27 HG2 0.03 -0.07 -0.47 -0.04 2.34 1.79 2gqeA18 GLU 27 HG3 0.02 0.15 -0.70 -0.04 2.34 1.77 2gqeA18 THR 28 H 0.11 -0.20 0.00 -0.55 8.28 7.65 2gqeA18 THR 28 HA 0.07 0.25 0.48 -0.75 4.39 4.43 2gqeA18 THR 28 HB 0.17 -0.22 0.10 -0.04 4.32 4.32 2gqeA18 THR 28 HG23 0.16 0.04 -0.27 -0.04 1.22 1.11 2gqeA18 PRO 29 HA 0.00 0.13 0.54 -0.51 4.44 4.59 2gqeA18 PRO 29 HB2 -0.04 0.07 0.01 -0.04 2.28 2.29 2gqeA18 PRO 29 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 2gqeA18 PRO 29 HG2 -0.01 0.00 0.14 -0.04 2.03 2.12 2gqeA18 PRO 29 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2gqeA18 PRO 29 HD2 0.04 -0.01 0.21 -0.04 3.68 3.88 2gqeA18 PRO 29 HD3 0.03 0.22 0.24 -0.04 3.65 4.09 2gqeA18 LYS 30 H -0.09 0.55 0.40 -0.55 8.42 8.73 2gqeA18 LYS 30 HA -0.60 0.03 0.54 -0.75 4.32 3.54 2gqeA18 LYS 30 HB2 -1.25 -0.17 -0.29 -0.04 1.87 0.11 2gqeA18 LYS 30 HB3 -0.31 0.13 -0.38 -0.04 1.79 1.19 2gqeA18 LYS 30 HG2 -0.69 0.10 -0.34 -0.04 1.46 0.49 2gqeA18 LYS 30 HG3 -2.25 -0.12 -0.13 -0.04 1.46 -1.08 2gqeA18 LYS 30 HD2 -0.25 -0.13 -0.26 -0.04 1.69 1.00 2gqeA18 LYS 30 HD3 -0.17 0.15 -0.27 -0.04 1.68 1.34 2gqeA18 LYS 30 HE2 -0.37 -0.08 -0.11 -0.04 2.99 2.39 2gqeA18 LYS 30 HE3 -0.26 -0.16 -0.02 -0.04 2.99 2.50 2gqeA18 PRO 31 HA -0.15 0.11 0.22 -0.51 4.44 4.11 2gqeA18 PRO 31 HB2 -0.15 0.02 0.06 -0.04 2.28 2.18 2gqeA18 PRO 31 HB3 -0.14 0.02 0.05 -0.04 2.02 1.91 2gqeA18 PRO 31 HG2 -0.32 0.04 0.04 -0.04 2.03 1.74 2gqeA18 PRO 31 HG3 -0.21 0.02 0.04 -0.04 2.03 1.84 2gqeA18 PRO 31 HD2 -0.83 0.06 0.10 -0.04 3.68 2.97 2gqeA18 PRO 31 HD3 -0.34 0.16 0.14 -0.04 3.65 3.58