============================================================================= 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 -10.420 4.849 11.005 -99.200 -91.000 TRP 8 1.040 -1.542 -2.656 2.319 -99.200 -91.000 TRP6 8 1.020 0.743 -2.275 1.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA5 GLY 0 HA2 -0.10 -0.11 0.21 -0.51 4.01 3.50 2gqeA5 GLY 0 HA3 -0.04 0.00 0.11 -0.51 4.01 3.57 2gqeA5 HIS 1 H -0.05 0.07 0.06 -0.55 8.41 7.95 2gqeA5 HIS 1 HA -0.00 0.05 0.49 -0.75 4.63 4.41 2gqeA5 HIS 1 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 2gqeA5 HIS 1 HB3 -0.00 -0.05 -0.14 -0.04 3.20 2.96 2gqeA5 HIS 1 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2gqeA5 HIS 1 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2gqeA5 MET 2 H 0.10 0.04 0.17 -0.55 8.47 8.24 2gqeA5 MET 2 HA 0.04 0.25 0.84 -0.75 4.52 4.90 2gqeA5 MET 2 HB2 0.04 -0.05 0.15 -0.04 2.15 2.25 2gqeA5 MET 2 HB3 0.03 -0.00 -0.01 -0.04 2.03 2.00 2gqeA5 MET 2 HG2 0.02 0.04 -0.02 -0.04 2.63 2.63 2gqeA5 MET 2 HG3 0.02 0.11 -0.06 -0.04 2.56 2.58 2gqeA5 MET 2 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2gqeA5 VAL 3 H 0.06 0.03 0.09 -0.55 8.24 7.88 2gqeA5 VAL 3 HA 0.03 0.24 0.81 -0.75 4.13 4.45 2gqeA5 VAL 3 HB 0.02 -0.01 0.26 -0.04 2.12 2.35 2gqeA5 VAL 3 HG13 0.03 -0.03 0.01 -0.04 0.97 0.93 2gqeA5 VAL 3 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 2gqeA5 ILE 4 H 0.02 0.40 -0.11 -0.55 8.25 8.01 2gqeA5 ILE 4 HA -0.03 0.11 0.60 -0.75 4.18 4.10 2gqeA5 ILE 4 HB 0.00 0.04 0.17 -0.04 1.89 2.06 2gqeA5 ILE 4 HG12 0.03 0.10 -0.04 -0.04 1.49 1.53 2gqeA5 ILE 4 HG13 0.02 -0.01 0.02 -0.04 1.21 1.19 2gqeA5 ILE 4 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2gqeA5 ILE 4 HD13 0.02 0.00 0.02 -0.04 0.88 0.89 2gqeA5 GLY 5 H 0.01 0.19 -0.48 -0.55 8.43 7.60 2gqeA5 GLY 5 HA2 0.05 0.26 0.90 -0.51 4.01 4.71 2gqeA5 GLY 5 HA3 0.06 -0.03 0.22 -0.51 4.01 3.75 2gqeA5 THR 6 H 0.01 -0.03 0.09 -0.55 8.28 7.80 2gqeA5 THR 6 HA 0.04 0.10 0.44 -0.75 4.39 4.21 2gqeA5 THR 6 HB -0.19 -0.04 -0.20 -0.04 4.32 3.85 2gqeA5 THR 6 HG23 -0.08 -0.03 -0.05 -0.04 1.22 1.02 2gqeA5 TRP 7 H -0.30 0.55 0.30 -0.55 7.97 7.97 2gqeA5 TRP 7 HA -0.02 0.19 0.89 -0.75 4.62 4.93 2gqeA5 TRP 7 HB2 -0.01 0.03 -0.02 -0.04 3.23 3.18 2gqeA5 TRP 7 HB3 -0.01 0.08 0.06 -0.04 3.23 3.32 2gqeA5 TRP 7 HD1 -0.01 -0.04 -0.12 -0.04 7.22 7.01 2gqeA5 TRP 7 HE1 -0.01 0.33 -0.19 -0.04 10.20 10.30 2gqeA5 TRP 7 HE3 -0.01 0.09 -0.30 -0.04 7.59 7.33 2gqeA5 TRP 7 HZ2 -0.00 0.06 -0.38 -0.04 7.44 7.08 2gqeA5 TRP 7 HZ3 -0.00 -0.09 -0.20 -0.04 7.13 6.79 2gqeA5 TRP 7 HH2 -0.00 -0.14 -0.64 -0.04 7.19 6.37 2gqeA5 ASP 8 H 0.14 0.20 0.15 -0.55 8.40 8.34 2gqeA5 ASP 8 HA -0.09 0.07 0.59 -0.75 4.63 4.44 2gqeA5 ASP 8 HB2 0.04 0.04 -0.01 -0.04 2.71 2.74 2gqeA5 ASP 8 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.59 2gqeA5 CYS 9 H -0.05 0.21 0.17 -0.55 8.50 8.28 2gqeA5 CYS 9 HA 0.17 0.18 0.57 -0.75 4.58 4.75 2gqeA5 CYS 9 HB2 -0.04 0.29 0.18 -0.04 2.97 3.36 2gqeA5 CYS 9 HB3 -0.00 -0.23 0.14 -0.04 2.97 2.83 2gqeA5 ASP 10 H 0.09 0.18 0.16 -0.55 8.40 8.29 2gqeA5 ASP 10 HA 0.03 0.25 0.85 -0.75 4.63 5.02 2gqeA5 ASP 10 HB2 0.06 0.05 -0.01 -0.04 2.71 2.77 2gqeA5 ASP 10 HB3 0.04 0.02 0.07 -0.04 2.70 2.80 2gqeA5 THR 11 H 0.04 -0.22 -0.05 -0.55 8.28 7.50 2gqeA5 THR 11 HA 0.02 0.32 0.93 -0.75 4.39 4.91 2gqeA5 THR 11 HB 0.04 -0.15 0.07 -0.04 4.32 4.24 2gqeA5 THR 11 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 2gqeA5 CYS 12 H 0.02 -0.11 0.09 -0.55 8.50 7.95 2gqeA5 CYS 12 HA 0.00 0.32 0.82 -0.75 4.58 4.98 2gqeA5 CYS 12 HB2 -0.00 0.13 0.04 -0.04 2.97 3.09 2gqeA5 CYS 12 HB3 0.01 -0.04 -0.04 -0.04 2.97 2.86 2gqeA5 LEU 13 H 0.01 -0.20 -0.26 -0.55 8.37 7.37 2gqeA5 LEU 13 HA -0.01 0.15 0.30 -0.75 4.35 4.04 2gqeA5 LEU 13 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 2gqeA5 LEU 13 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 2gqeA5 LEU 13 HG 0.00 -0.11 -0.69 -0.04 1.64 0.79 2gqeA5 LEU 13 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2gqeA5 LEU 13 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 2gqeA5 VAL 14 H -0.05 0.01 0.15 -0.55 8.24 7.80 2gqeA5 VAL 14 HA -0.08 0.12 0.49 -0.75 4.13 3.91 2gqeA5 VAL 14 HB -0.07 -0.07 -0.51 -0.04 2.12 1.43 2gqeA5 VAL 14 HG13 -0.17 0.01 -0.24 -0.04 0.97 0.52 2gqeA5 VAL 14 HG23 -0.07 0.05 0.10 -0.04 0.95 0.99 2gqeA5 GLN 15 H -0.13 0.18 0.14 -0.55 8.47 8.10 2gqeA5 GLN 15 HA -0.28 0.30 0.68 -0.75 4.36 4.31 2gqeA5 GLN 15 HB2 -0.15 -0.01 0.04 -0.04 2.15 2.00 2gqeA5 GLN 15 HB3 -0.19 0.03 -0.15 -0.04 2.02 1.68 2gqeA5 GLN 15 HG2 -0.10 0.06 -0.20 -0.04 2.40 2.13 2gqeA5 GLN 15 HG3 -0.10 -0.12 -0.08 -0.04 2.39 2.05 2gqeA5 GLN 15 HE21 -0.06 0.03 -0.09 -0.04 6.97 6.80 2gqeA5 GLN 15 HE22 -0.08 0.01 -0.05 -0.04 7.69 7.53 2gqeA5 ASN 16 H -0.72 0.61 0.26 -0.55 8.53 8.13 2gqeA5 ASN 16 HA -0.39 0.11 0.84 -0.75 4.76 4.57 2gqeA5 ASN 16 HB2 -2.06 0.10 -0.04 -0.04 2.88 0.84 2gqeA5 ASN 16 HB3 -0.52 -0.00 0.12 -0.04 2.79 2.34 2gqeA5 ASN 16 HD21 -1.30 0.43 0.16 -0.04 7.03 6.28 2gqeA5 ASN 16 HD22 -0.62 0.12 -0.08 -0.04 7.74 7.12 2gqeA5 LYS 17 H -0.16 0.14 0.17 -0.55 8.42 8.01 2gqeA5 LYS 17 HA -0.01 0.08 0.48 -0.75 4.32 4.11 2gqeA5 LYS 17 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2gqeA5 LYS 17 HB3 -0.02 0.05 0.18 -0.04 1.79 1.96 2gqeA5 LYS 17 HG2 0.05 0.04 0.07 -0.04 1.46 1.58 2gqeA5 LYS 17 HG3 0.12 -0.31 -0.23 -0.04 1.46 1.01 2gqeA5 LYS 17 HD2 0.05 0.08 -0.14 -0.04 1.69 1.63 2gqeA5 LYS 17 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2gqeA5 LYS 17 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 2gqeA5 LYS 17 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2gqeA5 PRO 18 HA 0.43 0.17 0.39 -0.51 4.44 4.91 2gqeA5 PRO 18 HB2 0.10 0.07 -0.01 -0.04 2.28 2.40 2gqeA5 PRO 18 HB3 0.18 0.17 -0.04 -0.04 2.02 2.30 2gqeA5 PRO 18 HG2 0.08 0.06 -0.02 -0.04 2.03 2.10 2gqeA5 PRO 18 HG3 0.08 -0.03 -0.05 -0.04 2.03 1.99 2gqeA5 PRO 18 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 2gqeA5 PRO 18 HD3 0.09 0.09 0.06 -0.04 3.65 3.85 2gqeA5 GLU 19 H 0.13 -0.05 -0.48 -0.55 8.60 7.65 2gqeA5 GLU 19 HA 0.06 0.19 0.59 -0.75 4.29 4.38 2gqeA5 GLU 19 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.03 2gqeA5 GLU 19 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 2gqeA5 GLU 19 HG2 0.06 -0.11 0.01 -0.04 2.34 2.26 2gqeA5 GLU 19 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 2gqeA5 ALA 20 H 0.24 0.22 -0.41 -0.55 8.40 7.90 2gqeA5 ALA 20 HA 0.11 0.11 0.60 -0.75 4.34 4.40 2gqeA5 ALA 20 HB3 0.25 -0.00 0.09 -0.04 1.41 1.71 2gqeA5 ILE 21 H 0.13 0.03 0.18 -0.55 8.25 8.04 2gqeA5 ILE 21 HA -0.01 0.27 0.89 -0.75 4.18 4.57 2gqeA5 ILE 21 HB 0.04 -0.04 0.05 -0.04 1.89 1.91 2gqeA5 ILE 21 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.43 2gqeA5 ILE 21 HG13 0.01 0.13 -0.18 -0.04 1.21 1.13 2gqeA5 ILE 21 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 2gqeA5 ILE 21 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2gqeA5 LYS 22 H 0.21 -0.01 0.16 -0.55 8.42 8.23 2gqeA5 LYS 22 HA 0.24 0.21 0.84 -0.75 4.32 4.85 2gqeA5 LYS 22 HB2 0.13 -0.11 -0.16 -0.04 1.87 1.68 2gqeA5 LYS 22 HB3 0.08 0.05 -0.21 -0.04 1.79 1.67 2gqeA5 LYS 22 HG2 0.06 0.05 -0.12 -0.04 1.46 1.41 2gqeA5 LYS 22 HG3 0.10 -0.19 -0.04 -0.04 1.46 1.29 2gqeA5 LYS 22 HD2 0.10 -0.01 -0.49 -0.04 1.69 1.25 2gqeA5 LYS 22 HD3 0.07 -0.05 -0.06 -0.04 1.68 1.60 2gqeA5 LYS 22 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 2gqeA5 LYS 22 HE3 0.05 -0.08 -0.06 -0.04 2.99 2.86 2gqeA5 CYS 23 H 0.27 0.40 0.20 -0.55 8.50 8.83 2gqeA5 CYS 23 HA -0.09 0.19 0.49 -0.75 4.58 4.42 2gqeA5 CYS 23 HB2 0.18 0.18 0.18 -0.04 2.97 3.47 2gqeA5 CYS 23 HB3 0.05 -0.40 0.17 -0.04 2.97 2.75 2gqeA5 VAL 24 H -0.14 0.21 0.13 -0.55 8.24 7.90 2gqeA5 VAL 24 HA -0.01 0.25 0.77 -0.75 4.13 4.39 2gqeA5 VAL 24 HB -0.06 0.01 0.09 -0.04 2.12 2.12 2gqeA5 VAL 24 HG13 -0.11 0.01 -0.01 -0.04 0.97 0.81 2gqeA5 VAL 24 HG23 -0.03 0.02 0.14 -0.04 0.95 1.04 2gqeA5 ALA 25 H -0.03 -0.27 -0.25 -0.55 8.40 7.30 2gqeA5 ALA 25 HA -0.02 0.31 0.88 -0.75 4.34 4.75 2gqeA5 ALA 25 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 2gqeA5 CYS 26 H -0.00 -0.17 0.07 -0.55 8.50 7.86 2gqeA5 CYS 26 HA 0.01 0.34 0.83 -0.75 4.58 5.01 2gqeA5 CYS 26 HB2 0.02 0.12 0.04 -0.04 2.97 3.11 2gqeA5 CYS 26 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 2gqeA5 GLU 27 H 0.03 -0.23 -0.15 -0.55 8.60 7.70 2gqeA5 GLU 27 HA 0.06 0.28 0.30 -0.75 4.29 4.18 2gqeA5 GLU 27 HB2 0.03 0.18 0.23 -0.04 2.09 2.49 2gqeA5 GLU 27 HB3 0.04 -0.00 0.09 -0.04 1.99 2.07 2gqeA5 GLU 27 HG2 0.02 0.03 -0.22 -0.04 2.34 2.13 2gqeA5 GLU 27 HG3 0.02 -0.14 -0.94 -0.04 2.34 1.23 2gqeA5 THR 28 H 0.11 -0.19 0.01 -0.55 8.28 7.67 2gqeA5 THR 28 HA 0.06 0.30 0.59 -0.75 4.39 4.59 2gqeA5 THR 28 HB 0.14 -0.22 0.06 -0.04 4.32 4.25 2gqeA5 THR 28 HG23 0.15 0.04 -0.30 -0.04 1.22 1.08 2gqeA5 PRO 29 HA 0.01 0.08 0.51 -0.51 4.44 4.53 2gqeA5 PRO 29 HB2 -0.03 0.13 0.05 -0.04 2.28 2.39 2gqeA5 PRO 29 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2gqeA5 PRO 29 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 2gqeA5 PRO 29 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2gqeA5 PRO 29 HD2 0.04 0.01 0.19 -0.04 3.68 3.88 2gqeA5 PRO 29 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 2gqeA5 LYS 30 H -0.09 0.49 0.45 -0.55 8.42 8.72 2gqeA5 LYS 30 HA -0.65 -0.06 0.25 -0.75 4.32 3.11 2gqeA5 LYS 30 HB2 -0.77 -0.13 -0.27 -0.04 1.87 0.66 2gqeA5 LYS 30 HB3 -0.31 0.15 0.11 -0.04 1.79 1.69 2gqeA5 LYS 30 HG2 -0.58 -0.09 -0.28 -0.04 1.46 0.46 2gqeA5 LYS 30 HG3 -1.59 -0.06 -0.08 -0.04 1.46 -0.32 2gqeA5 LYS 30 HD2 -0.27 0.02 0.00 -0.04 1.69 1.41 2gqeA5 LYS 30 HD3 -0.33 -0.07 -0.07 -0.04 1.68 1.16 2gqeA5 LYS 30 HE2 -0.67 -0.13 -0.04 -0.04 2.99 2.11 2gqeA5 LYS 30 HE3 -0.27 -0.01 -0.17 -0.04 2.99 2.50 2gqeA5 PRO 31 HA -0.13 0.13 0.26 -0.51 4.44 4.19 2gqeA5 PRO 31 HB2 -0.12 0.02 0.07 -0.04 2.28 2.21 2gqeA5 PRO 31 HB3 -0.10 0.02 0.07 -0.04 2.02 1.96 2gqeA5 PRO 31 HG2 -0.29 0.05 0.04 -0.04 2.03 1.79 2gqeA5 PRO 31 HG3 -0.14 0.01 0.04 -0.04 2.03 1.90 2gqeA5 PRO 31 HD2 -0.90 0.08 0.10 -0.04 3.68 2.92 2gqeA5 PRO 31 HD3 -0.31 0.09 0.09 -0.04 3.65 3.48