============================================================================= 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 -10.778 -4.433 -5.069 -99.200 -91.000 TRP 8 1.040 -1.505 -2.752 2.278 -99.200 -91.000 TRP6 8 1.020 0.768 -2.263 1.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA11 GLY 0 HA2 0.12 -0.03 0.13 -0.51 4.01 3.72 2gqeA11 GLY 0 HA3 0.05 -0.06 0.15 -0.51 4.01 3.65 2gqeA11 HIS 1 H 0.04 0.15 0.07 -0.55 8.41 8.13 2gqeA11 HIS 1 HA 0.00 0.14 0.87 -0.75 4.63 4.89 2gqeA11 HIS 1 HB2 0.00 0.06 0.02 -0.04 3.26 3.31 2gqeA11 HIS 1 HB3 0.00 0.04 -0.11 -0.04 3.20 3.09 2gqeA11 HIS 1 HD2 0.02 0.11 -0.09 -0.04 6.97 6.96 2gqeA11 HIS 1 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2gqeA11 MET 2 H 0.03 0.13 0.10 -0.55 8.47 8.19 2gqeA11 MET 2 HA -0.06 0.01 0.36 -0.75 4.52 4.09 2gqeA11 MET 2 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 2gqeA11 MET 2 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 2gqeA11 MET 2 HG2 0.01 -0.02 -0.26 -0.04 2.63 2.32 2gqeA11 MET 2 HG3 0.01 0.02 -0.05 -0.04 2.56 2.49 2gqeA11 MET 2 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 2gqeA11 VAL 3 H -0.06 0.15 0.17 -0.55 8.24 7.95 2gqeA11 VAL 3 HA -0.03 0.15 0.97 -0.75 4.13 4.47 2gqeA11 VAL 3 HB -0.07 0.01 0.17 -0.04 2.12 2.18 2gqeA11 VAL 3 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.74 2gqeA11 VAL 3 HG23 -0.18 0.04 -0.06 -0.04 0.95 0.71 2gqeA11 ILE 4 H 0.04 0.18 0.14 -0.55 8.25 8.06 2gqeA11 ILE 4 HA 0.02 0.19 0.83 -0.75 4.18 4.46 2gqeA11 ILE 4 HB 0.06 0.10 0.00 -0.04 1.89 2.01 2gqeA11 ILE 4 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 2gqeA11 ILE 4 HG13 0.01 -0.04 -0.28 -0.04 1.21 0.86 2gqeA11 ILE 4 HG23 0.03 -0.00 0.06 -0.04 0.93 0.98 2gqeA11 ILE 4 HD13 0.03 0.04 -0.05 -0.04 0.88 0.86 2gqeA11 GLY 5 H 0.07 -0.09 0.03 -0.55 8.43 7.90 2gqeA11 GLY 5 HA2 0.05 -0.06 0.33 -0.51 4.01 3.82 2gqeA11 GLY 5 HA3 0.05 0.27 0.80 -0.51 4.01 4.62 2gqeA11 THR 6 H 0.03 0.06 0.12 -0.55 8.28 7.94 2gqeA11 THR 6 HA 0.02 0.07 0.48 -0.75 4.39 4.21 2gqeA11 THR 6 HB -0.16 -0.02 -0.20 -0.04 4.32 3.89 2gqeA11 THR 6 HG23 -0.05 -0.04 -0.09 -0.04 1.22 1.00 2gqeA11 TRP 7 H -0.25 0.42 0.27 -0.55 7.97 7.87 2gqeA11 TRP 7 HA 0.01 0.16 0.77 -0.75 4.62 4.80 2gqeA11 TRP 7 HB2 0.01 0.02 -0.07 -0.04 3.23 3.14 2gqeA11 TRP 7 HB3 0.01 0.06 0.04 -0.04 3.23 3.30 2gqeA11 TRP 7 HD1 0.01 -0.04 -0.10 -0.04 7.22 7.06 2gqeA11 TRP 7 HE1 0.01 0.28 -0.15 -0.04 10.20 10.30 2gqeA11 TRP 7 HE3 0.00 0.05 -0.35 -0.04 7.59 7.25 2gqeA11 TRP 7 HZ2 0.01 0.06 -0.33 -0.04 7.44 7.14 2gqeA11 TRP 7 HZ3 0.00 -0.11 -0.22 -0.04 7.13 6.76 2gqeA11 TRP 7 HH2 0.00 -0.14 -0.71 -0.04 7.19 6.31 2gqeA11 ASP 8 H 0.15 0.21 0.15 -0.55 8.40 8.37 2gqeA11 ASP 8 HA -0.07 0.05 0.68 -0.75 4.63 4.53 2gqeA11 ASP 8 HB2 0.05 0.04 0.11 -0.04 2.71 2.86 2gqeA11 ASP 8 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 2gqeA11 CYS 9 H -0.03 0.50 0.20 -0.55 8.50 8.62 2gqeA11 CYS 9 HA 0.22 0.15 0.38 -0.75 4.58 4.58 2gqeA11 CYS 9 HB2 -0.00 0.33 0.25 -0.04 2.97 3.50 2gqeA11 CYS 9 HB3 0.03 -0.28 0.14 -0.04 2.97 2.81 2gqeA11 ASP 10 H 0.10 0.10 0.19 -0.55 8.40 8.23 2gqeA11 ASP 10 HA 0.04 0.25 0.82 -0.75 4.63 4.99 2gqeA11 ASP 10 HB2 0.04 0.05 0.16 -0.04 2.71 2.91 2gqeA11 ASP 10 HB3 0.06 0.09 -0.08 -0.04 2.70 2.74 2gqeA11 THR 11 H 0.05 -0.26 0.12 -0.55 8.28 7.63 2gqeA11 THR 11 HA 0.03 0.33 0.93 -0.75 4.39 4.92 2gqeA11 THR 11 HB 0.05 -0.14 0.07 -0.04 4.32 4.26 2gqeA11 THR 11 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 2gqeA11 CYS 12 H 0.03 -0.17 0.14 -0.55 8.50 7.95 2gqeA11 CYS 12 HA 0.01 0.33 0.84 -0.75 4.58 5.01 2gqeA11 CYS 12 HB2 0.01 0.13 0.03 -0.04 2.97 3.09 2gqeA11 CYS 12 HB3 0.02 -0.04 -0.03 -0.04 2.97 2.88 2gqeA11 LEU 13 H 0.02 -0.24 -0.18 -0.55 8.37 7.43 2gqeA11 LEU 13 HA 0.00 0.09 0.19 -0.75 4.35 3.88 2gqeA11 LEU 13 HB2 -0.00 0.21 -0.37 -0.04 1.64 1.45 2gqeA11 LEU 13 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 2gqeA11 LEU 13 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 2gqeA11 LEU 13 HD13 0.01 -0.02 -0.33 -0.04 0.93 0.55 2gqeA11 LEU 13 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2gqeA11 VAL 14 H -0.03 0.02 0.09 -0.55 8.24 7.78 2gqeA11 VAL 14 HA -0.07 0.17 0.60 -0.75 4.13 4.08 2gqeA11 VAL 14 HB -0.07 -0.23 -0.12 -0.04 2.12 1.66 2gqeA11 VAL 14 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 2gqeA11 VAL 14 HG23 -0.04 0.07 -0.20 -0.04 0.95 0.74 2gqeA11 GLN 15 H -0.12 0.18 0.13 -0.55 8.47 8.12 2gqeA11 GLN 15 HA -0.25 0.24 0.69 -0.75 4.36 4.29 2gqeA11 GLN 15 HB2 -0.12 -0.01 0.04 -0.04 2.15 2.02 2gqeA11 GLN 15 HB3 -0.15 0.04 -0.12 -0.04 2.02 1.75 2gqeA11 GLN 15 HG2 -0.07 -0.00 -0.12 -0.04 2.40 2.16 2gqeA11 GLN 15 HG3 -0.07 -0.03 -0.01 -0.04 2.39 2.23 2gqeA11 GLN 15 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 2gqeA11 GLN 15 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 2gqeA11 ASN 16 H -0.67 0.61 0.23 -0.55 8.53 8.15 2gqeA11 ASN 16 HA -0.38 0.10 0.80 -0.75 4.76 4.53 2gqeA11 ASN 16 HB2 -2.10 0.09 -0.04 -0.04 2.88 0.80 2gqeA11 ASN 16 HB3 -0.53 0.01 0.13 -0.04 2.79 2.35 2gqeA11 ASN 16 HD21 -1.37 0.44 0.15 -0.04 7.03 6.20 2gqeA11 ASN 16 HD22 -0.58 0.08 -0.04 -0.04 7.74 7.16 2gqeA11 LYS 17 H -0.17 0.14 0.16 -0.55 8.42 8.00 2gqeA11 LYS 17 HA -0.02 0.08 0.49 -0.75 4.32 4.11 2gqeA11 LYS 17 HB2 0.04 0.05 0.13 -0.04 1.87 2.06 2gqeA11 LYS 17 HB3 -0.02 0.05 0.16 -0.04 1.79 1.95 2gqeA11 LYS 17 HG2 0.04 0.04 0.07 -0.04 1.46 1.57 2gqeA11 LYS 17 HG3 0.13 -0.30 -0.22 -0.04 1.46 1.02 2gqeA11 LYS 17 HD2 0.06 0.06 -0.15 -0.04 1.69 1.63 2gqeA11 LYS 17 HD3 0.05 0.04 -0.00 -0.04 1.68 1.72 2gqeA11 LYS 17 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2gqeA11 LYS 17 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2gqeA11 PRO 18 HA 0.51 0.17 0.40 -0.51 4.44 5.01 2gqeA11 PRO 18 HB2 0.17 0.12 0.05 -0.04 2.28 2.58 2gqeA11 PRO 18 HB3 0.23 0.14 0.02 -0.04 2.02 2.36 2gqeA11 PRO 18 HG2 0.13 0.11 0.01 -0.04 2.03 2.24 2gqeA11 PRO 18 HG3 0.10 -0.11 0.01 -0.04 2.03 1.99 2gqeA11 PRO 18 HD2 0.09 0.09 0.21 -0.04 3.68 4.03 2gqeA11 PRO 18 HD3 0.10 0.10 0.01 -0.04 3.65 3.82 2gqeA11 GLU 19 H 0.17 -0.05 -0.46 -0.55 8.60 7.71 2gqeA11 GLU 19 HA 0.11 0.21 0.60 -0.75 4.29 4.45 2gqeA11 GLU 19 HB2 0.14 0.02 0.04 -0.04 2.09 2.25 2gqeA11 GLU 19 HB3 0.10 -0.09 0.02 -0.04 1.99 1.97 2gqeA11 GLU 19 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 2gqeA11 GLU 19 HG3 0.05 -0.01 -0.20 -0.04 2.34 2.14 2gqeA11 ALA 20 H 0.26 0.20 -0.42 -0.55 8.40 7.89 2gqeA11 ALA 20 HA 0.11 0.11 0.59 -0.75 4.34 4.39 2gqeA11 ALA 20 HB3 0.25 -0.00 0.10 -0.04 1.41 1.71 2gqeA11 ILE 21 H 0.13 0.05 0.18 -0.55 8.25 8.06 2gqeA11 ILE 21 HA 0.01 0.28 0.88 -0.75 4.18 4.60 2gqeA11 ILE 21 HB 0.00 0.05 0.11 -0.04 1.89 2.01 2gqeA11 ILE 21 HG12 0.06 -0.06 -0.09 -0.04 1.49 1.36 2gqeA11 ILE 21 HG13 0.03 -0.00 -0.27 -0.04 1.21 0.92 2gqeA11 ILE 21 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 2gqeA11 ILE 21 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2gqeA11 LYS 22 H 0.24 0.02 0.14 -0.55 8.42 8.27 2gqeA11 LYS 22 HA 0.24 0.17 0.68 -0.75 4.32 4.66 2gqeA11 LYS 22 HB2 0.13 -0.07 -0.15 -0.04 1.87 1.74 2gqeA11 LYS 22 HB3 0.08 0.07 -0.18 -0.04 1.79 1.72 2gqeA11 LYS 22 HG2 0.09 -0.18 -0.11 -0.04 1.46 1.23 2gqeA11 LYS 22 HG3 0.10 0.12 -0.19 -0.04 1.46 1.45 2gqeA11 LYS 22 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.60 2gqeA11 LYS 22 HD3 0.05 0.04 -0.06 -0.04 1.68 1.68 2gqeA11 LYS 22 HE2 0.04 0.08 -0.11 -0.04 2.99 2.96 2gqeA11 LYS 22 HE3 0.04 -0.06 -0.16 -0.04 2.99 2.77 2gqeA11 CYS 23 H 0.27 0.42 0.13 -0.55 8.50 8.77 2gqeA11 CYS 23 HA -0.05 0.20 0.51 -0.75 4.58 4.48 2gqeA11 CYS 23 HB2 0.21 0.17 0.18 -0.04 2.97 3.49 2gqeA11 CYS 23 HB3 0.07 -0.45 0.18 -0.04 2.97 2.73 2gqeA11 VAL 24 H -0.12 0.21 0.12 -0.55 8.24 7.91 2gqeA11 VAL 24 HA -0.01 0.26 0.78 -0.75 4.13 4.41 2gqeA11 VAL 24 HB -0.07 0.00 0.09 -0.04 2.12 2.11 2gqeA11 VAL 24 HG13 -0.10 0.01 0.00 -0.04 0.97 0.84 2gqeA11 VAL 24 HG23 -0.02 0.02 0.13 -0.04 0.95 1.03 2gqeA11 ALA 25 H -0.02 -0.29 -0.27 -0.55 8.40 7.28 2gqeA11 ALA 25 HA -0.01 0.30 0.83 -0.75 4.34 4.70 2gqeA11 ALA 25 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2gqeA11 CYS 26 H 0.01 -0.18 0.09 -0.55 8.50 7.88 2gqeA11 CYS 26 HA 0.02 0.34 0.85 -0.75 4.58 5.03 2gqeA11 CYS 26 HB2 0.03 0.12 0.06 -0.04 2.97 3.14 2gqeA11 CYS 26 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 2gqeA11 GLU 27 H 0.04 -0.24 -0.11 -0.55 8.60 7.74 2gqeA11 GLU 27 HA 0.07 0.27 0.31 -0.75 4.29 4.18 2gqeA11 GLU 27 HB2 0.03 0.21 0.24 -0.04 2.09 2.53 2gqeA11 GLU 27 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 2gqeA11 GLU 27 HG2 0.02 0.02 -0.15 -0.04 2.34 2.19 2gqeA11 GLU 27 HG3 0.02 -0.04 -0.34 -0.04 2.34 1.95 2gqeA11 THR 28 H 0.11 -0.21 -0.05 -0.55 8.28 7.59 2gqeA11 THR 28 HA 0.07 0.25 0.43 -0.75 4.39 4.38 2gqeA11 THR 28 HB 0.17 -0.23 0.08 -0.04 4.32 4.29 2gqeA11 THR 28 HG23 0.17 0.04 -0.31 -0.04 1.22 1.09 2gqeA11 PRO 29 HA 0.00 0.10 0.54 -0.51 4.44 4.57 2gqeA11 PRO 29 HB2 -0.04 0.14 0.05 -0.04 2.28 2.39 2gqeA11 PRO 29 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2gqeA11 PRO 29 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2gqeA11 PRO 29 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2gqeA11 PRO 29 HD2 0.04 -0.01 0.19 -0.04 3.68 3.85 2gqeA11 PRO 29 HD3 0.03 0.20 0.22 -0.04 3.65 4.07 2gqeA11 LYS 30 H -0.08 0.49 0.39 -0.55 8.42 8.67 2gqeA11 LYS 30 HA -0.88 -0.07 0.19 -0.75 4.32 2.80 2gqeA11 LYS 30 HB2 -0.40 -0.17 -0.48 -0.04 1.87 0.77 2gqeA11 LYS 30 HB3 -0.23 0.14 0.04 -0.04 1.79 1.71 2gqeA11 LYS 30 HG2 -0.56 -0.05 -0.32 -0.04 1.46 0.49 2gqeA11 LYS 30 HG3 -1.28 -0.08 -0.11 -0.04 1.46 -0.06 2gqeA11 LYS 30 HD2 -0.13 0.16 0.08 -0.04 1.69 1.77 2gqeA11 LYS 30 HD3 -0.20 -0.04 -0.07 -0.04 1.68 1.33 2gqeA11 LYS 30 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2gqeA11 LYS 30 HE3 -0.32 -0.15 -0.03 -0.04 2.99 2.46 2gqeA11 PRO 31 HA -0.17 0.13 0.24 -0.51 4.44 4.14 2gqeA11 PRO 31 HB2 -0.16 0.02 0.06 -0.04 2.28 2.16 2gqeA11 PRO 31 HB3 -0.15 0.02 0.05 -0.04 2.02 1.89 2gqeA11 PRO 31 HG2 -0.42 0.05 0.02 -0.04 2.03 1.64 2gqeA11 PRO 31 HG3 -0.27 0.01 0.01 -0.04 2.03 1.74 2gqeA11 PRO 31 HD2 -1.35 0.09 0.07 -0.04 3.68 2.44 2gqeA11 PRO 31 HD3 -0.64 0.09 0.05 -0.04 3.65 3.10