============================================================================= 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 -14.905 9.728 3.797 -99.200 -91.000 TRP 8 1.040 -1.727 -2.684 2.447 -99.200 -91.000 TRP6 8 1.020 0.563 -2.390 1.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA9 GLY 0 HA2 0.03 -0.04 0.12 -0.51 4.01 3.61 2gqeA9 GLY 0 HA3 0.04 -0.07 0.19 -0.51 4.01 3.65 2gqeA9 HIS 1 H 0.12 0.08 0.08 -0.55 8.41 8.15 2gqeA9 HIS 1 HA -0.00 0.13 0.74 -0.75 4.63 4.74 2gqeA9 HIS 1 HB2 -0.00 0.01 0.05 -0.04 3.26 3.28 2gqeA9 HIS 1 HB3 -0.00 -0.03 0.16 -0.04 3.20 3.29 2gqeA9 HIS 1 HD2 0.00 0.01 -0.03 -0.04 6.97 6.90 2gqeA9 HIS 1 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.61 2gqeA9 MET 2 H -0.30 0.27 0.16 -0.55 8.47 8.05 2gqeA9 MET 2 HA -0.31 -0.01 0.50 -0.75 4.52 3.95 2gqeA9 MET 2 HB2 -0.07 0.12 -0.31 -0.04 2.15 1.85 2gqeA9 MET 2 HB3 -0.08 0.04 -0.12 -0.04 2.03 1.83 2gqeA9 MET 2 HG2 -0.05 -0.02 -0.06 -0.04 2.63 2.46 2gqeA9 MET 2 HG3 -0.08 0.06 -0.01 -0.04 2.56 2.49 2gqeA9 MET 2 HE3 -0.04 -0.03 0.04 -0.04 2.10 2.04 2gqeA9 VAL 3 H -0.15 0.07 0.11 -0.55 8.24 7.73 2gqeA9 VAL 3 HA -0.09 0.01 0.41 -0.75 4.13 3.70 2gqeA9 VAL 3 HB -0.05 -0.04 0.14 -0.04 2.12 2.14 2gqeA9 VAL 3 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.80 2gqeA9 VAL 3 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 2gqeA9 ILE 4 H -0.03 0.07 0.21 -0.55 8.25 7.96 2gqeA9 ILE 4 HA -0.02 0.14 0.82 -0.75 4.18 4.36 2gqeA9 ILE 4 HB -0.00 -0.03 0.16 -0.04 1.89 1.98 2gqeA9 ILE 4 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 2gqeA9 ILE 4 HG13 -0.03 0.14 -0.04 -0.04 1.21 1.25 2gqeA9 ILE 4 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 2gqeA9 ILE 4 HD13 -0.03 -0.04 0.09 -0.04 0.88 0.86 2gqeA9 GLY 5 H 0.00 0.12 0.11 -0.55 8.43 8.12 2gqeA9 GLY 5 HA2 0.04 -0.01 0.41 -0.51 4.01 3.94 2gqeA9 GLY 5 HA3 0.04 0.16 0.69 -0.51 4.01 4.40 2gqeA9 THR 6 H 0.09 0.22 0.18 -0.55 8.28 8.22 2gqeA9 THR 6 HA 0.11 0.13 0.46 -0.75 4.39 4.33 2gqeA9 THR 6 HB -0.08 -0.08 -0.14 -0.04 4.32 3.99 2gqeA9 THR 6 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 2gqeA9 TRP 7 H -0.26 0.66 0.26 -0.55 7.97 8.08 2gqeA9 TRP 7 HA -0.00 0.15 1.01 -0.75 4.62 5.02 2gqeA9 TRP 7 HB2 -0.00 0.07 -0.00 -0.04 3.23 3.26 2gqeA9 TRP 7 HB3 -0.00 0.02 -0.05 -0.04 3.23 3.16 2gqeA9 TRP 7 HD1 -0.00 -0.13 -0.21 -0.04 7.22 6.84 2gqeA9 TRP 7 HE1 -0.00 0.44 -0.26 -0.04 10.20 10.33 2gqeA9 TRP 7 HE3 -0.00 0.13 -0.28 -0.04 7.59 7.39 2gqeA9 TRP 7 HZ2 -0.00 0.07 -0.37 -0.04 7.44 7.09 2gqeA9 TRP 7 HZ3 -0.00 -0.09 -0.21 -0.04 7.13 6.79 2gqeA9 TRP 7 HH2 -0.00 -0.13 -0.57 -0.04 7.19 6.45 2gqeA9 ASP 8 H 0.13 0.16 0.16 -0.55 8.40 8.30 2gqeA9 ASP 8 HA -0.13 0.15 0.66 -0.75 4.63 4.56 2gqeA9 ASP 8 HB2 0.04 0.07 0.02 -0.04 2.71 2.79 2gqeA9 ASP 8 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.58 2gqeA9 CYS 9 H -0.06 0.06 0.24 -0.55 8.50 8.19 2gqeA9 CYS 9 HA 0.16 0.23 0.61 -0.75 4.58 4.82 2gqeA9 CYS 9 HB2 -0.05 0.26 0.18 -0.04 2.97 3.32 2gqeA9 CYS 9 HB3 -0.01 -0.20 0.12 -0.04 2.97 2.84 2gqeA9 ASP 10 H 0.08 0.05 0.22 -0.55 8.40 8.21 2gqeA9 ASP 10 HA 0.03 0.26 0.85 -0.75 4.63 5.02 2gqeA9 ASP 10 HB2 0.06 0.07 -0.10 -0.04 2.71 2.70 2gqeA9 ASP 10 HB3 0.05 0.02 0.01 -0.04 2.70 2.73 2gqeA9 THR 11 H 0.04 -0.25 0.19 -0.55 8.28 7.71 2gqeA9 THR 11 HA 0.02 0.33 0.94 -0.75 4.39 4.93 2gqeA9 THR 11 HB 0.04 -0.10 0.08 -0.04 4.32 4.31 2gqeA9 THR 11 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.01 2gqeA9 CYS 12 H 0.02 -0.21 0.11 -0.55 8.50 7.88 2gqeA9 CYS 12 HA 0.00 0.34 0.85 -0.75 4.58 5.01 2gqeA9 CYS 12 HB2 -0.00 0.13 0.03 -0.04 2.97 3.09 2gqeA9 CYS 12 HB3 0.01 -0.04 -0.09 -0.04 2.97 2.81 2gqeA9 LEU 13 H 0.01 -0.22 -0.23 -0.55 8.37 7.38 2gqeA9 LEU 13 HA -0.01 0.08 0.22 -0.75 4.35 3.89 2gqeA9 LEU 13 HB2 -0.01 0.16 0.15 -0.04 1.64 1.90 2gqeA9 LEU 13 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.59 2gqeA9 LEU 13 HG 0.00 -0.15 -0.70 -0.04 1.64 0.76 2gqeA9 LEU 13 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 2gqeA9 LEU 13 HD23 0.00 0.04 -0.16 -0.04 0.89 0.74 2gqeA9 VAL 14 H -0.05 -0.07 0.17 -0.55 8.24 7.73 2gqeA9 VAL 14 HA -0.08 0.16 0.52 -0.75 4.13 3.98 2gqeA9 VAL 14 HB -0.07 -0.08 -0.48 -0.04 2.12 1.45 2gqeA9 VAL 14 HG13 -0.18 0.01 -0.25 -0.04 0.97 0.50 2gqeA9 VAL 14 HG23 -0.07 0.07 0.09 -0.04 0.95 1.00 2gqeA9 GLN 15 H -0.13 0.19 0.14 -0.55 8.47 8.13 2gqeA9 GLN 15 HA -0.28 0.22 0.70 -0.75 4.36 4.25 2gqeA9 GLN 15 HB2 -0.12 0.00 0.08 -0.04 2.15 2.07 2gqeA9 GLN 15 HB3 -0.16 0.06 -0.11 -0.04 2.02 1.76 2gqeA9 GLN 15 HG2 -0.07 0.06 -0.11 -0.04 2.40 2.24 2gqeA9 GLN 15 HG3 -0.09 -0.03 -0.18 -0.04 2.39 2.04 2gqeA9 GLN 15 HE21 -0.04 0.04 -0.06 -0.04 6.97 6.87 2gqeA9 GLN 15 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.59 2gqeA9 ASN 16 H -0.72 0.57 0.30 -0.55 8.53 8.13 2gqeA9 ASN 16 HA -0.35 0.12 0.83 -0.75 4.76 4.60 2gqeA9 ASN 16 HB2 -1.80 0.11 -0.06 -0.04 2.88 1.08 2gqeA9 ASN 16 HB3 -0.45 -0.00 0.11 -0.04 2.79 2.41 2gqeA9 ASN 16 HD21 -1.31 0.46 0.18 -0.04 7.03 6.32 2gqeA9 ASN 16 HD22 -0.62 0.08 -0.13 -0.04 7.74 7.02 2gqeA9 LYS 17 H -0.13 0.11 0.15 -0.55 8.42 8.00 2gqeA9 LYS 17 HA 0.01 0.24 0.48 -0.75 4.32 4.29 2gqeA9 LYS 17 HB2 0.04 0.08 0.11 -0.04 1.87 2.07 2gqeA9 LYS 17 HB3 -0.01 0.03 0.15 -0.04 1.79 1.92 2gqeA9 LYS 17 HG2 0.06 0.02 0.07 -0.04 1.46 1.57 2gqeA9 LYS 17 HG3 0.13 -0.30 -0.22 -0.04 1.46 1.04 2gqeA9 LYS 17 HD2 0.06 0.05 -0.16 -0.04 1.69 1.60 2gqeA9 LYS 17 HD3 0.04 0.04 -0.02 -0.04 1.68 1.71 2gqeA9 LYS 17 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2gqeA9 LYS 17 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2gqeA9 PRO 18 HA 0.41 0.12 0.37 -0.51 4.44 4.83 2gqeA9 PRO 18 HB2 0.09 0.06 0.00 -0.04 2.28 2.39 2gqeA9 PRO 18 HB3 0.19 -0.04 0.01 -0.04 2.02 2.14 2gqeA9 PRO 18 HG2 0.08 0.03 -0.00 -0.04 2.03 2.10 2gqeA9 PRO 18 HG3 0.09 0.04 -0.03 -0.04 2.03 2.09 2gqeA9 PRO 18 HD2 0.08 0.05 0.15 -0.04 3.68 3.92 2gqeA9 PRO 18 HD3 0.12 0.27 -0.20 -0.04 3.65 3.79 2gqeA9 GLU 19 H 0.14 -0.01 -0.49 -0.55 8.60 7.69 2gqeA9 GLU 19 HA 0.06 0.18 0.59 -0.75 4.29 4.37 2gqeA9 GLU 19 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 2gqeA9 GLU 19 HB3 0.06 -0.07 0.02 -0.04 1.99 1.96 2gqeA9 GLU 19 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.11 2gqeA9 GLU 19 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 2gqeA9 ALA 20 H 0.24 0.23 -0.42 -0.55 8.40 7.90 2gqeA9 ALA 20 HA 0.11 0.10 0.60 -0.75 4.34 4.39 2gqeA9 ALA 20 HB3 0.25 0.00 0.08 -0.04 1.41 1.70 2gqeA9 ILE 21 H 0.12 0.03 0.18 -0.55 8.25 8.03 2gqeA9 ILE 21 HA -0.01 0.28 0.88 -0.75 4.18 4.57 2gqeA9 ILE 21 HB 0.01 0.06 0.01 -0.04 1.89 1.93 2gqeA9 ILE 21 HG12 0.02 -0.03 -0.30 -0.04 1.49 1.14 2gqeA9 ILE 21 HG13 -0.02 0.05 0.11 -0.04 1.21 1.31 2gqeA9 ILE 21 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 2gqeA9 ILE 21 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2gqeA9 LYS 22 H 0.20 0.00 0.15 -0.55 8.42 8.21 2gqeA9 LYS 22 HA 0.24 0.20 0.83 -0.75 4.32 4.84 2gqeA9 LYS 22 HB2 0.12 -0.12 -0.18 -0.04 1.87 1.65 2gqeA9 LYS 22 HB3 0.08 0.03 -0.23 -0.04 1.79 1.63 2gqeA9 LYS 22 HG2 0.09 -0.16 -0.06 -0.04 1.46 1.28 2gqeA9 LYS 22 HG3 0.09 0.12 -0.16 -0.04 1.46 1.47 2gqeA9 LYS 22 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 2gqeA9 LYS 22 HD3 0.05 0.02 -0.14 -0.04 1.68 1.57 2gqeA9 LYS 22 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2gqeA9 LYS 22 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2gqeA9 CYS 23 H 0.25 0.42 0.23 -0.55 8.50 8.84 2gqeA9 CYS 23 HA -0.06 0.19 0.46 -0.75 4.58 4.41 2gqeA9 CYS 23 HB2 0.15 0.18 0.19 -0.04 2.97 3.45 2gqeA9 CYS 23 HB3 0.05 -0.42 0.18 -0.04 2.97 2.74 2gqeA9 VAL 24 H -0.12 0.20 0.13 -0.55 8.24 7.89 2gqeA9 VAL 24 HA -0.01 0.26 0.80 -0.75 4.13 4.44 2gqeA9 VAL 24 HB -0.05 0.01 0.08 -0.04 2.12 2.11 2gqeA9 VAL 24 HG13 -0.10 -0.01 0.00 -0.04 0.97 0.83 2gqeA9 VAL 24 HG23 -0.02 0.02 0.13 -0.04 0.95 1.03 2gqeA9 ALA 25 H -0.03 -0.29 -0.19 -0.55 8.40 7.35 2gqeA9 ALA 25 HA -0.02 0.31 0.88 -0.75 4.34 4.76 2gqeA9 ALA 25 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 2gqeA9 CYS 26 H -0.00 -0.22 0.08 -0.55 8.50 7.81 2gqeA9 CYS 26 HA 0.01 0.34 0.85 -0.75 4.58 5.02 2gqeA9 CYS 26 HB2 0.02 0.12 0.02 -0.04 2.97 3.09 2gqeA9 CYS 26 HB3 0.01 0.01 -0.07 -0.04 2.97 2.88 2gqeA9 GLU 27 H 0.03 -0.27 -0.12 -0.55 8.60 7.69 2gqeA9 GLU 27 HA 0.06 0.27 0.28 -0.75 4.29 4.14 2gqeA9 GLU 27 HB2 0.03 0.20 0.29 -0.04 2.09 2.57 2gqeA9 GLU 27 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 2gqeA9 GLU 27 HG2 0.02 0.03 -0.19 -0.04 2.34 2.15 2gqeA9 GLU 27 HG3 0.02 -0.23 -0.90 -0.04 2.34 1.19 2gqeA9 THR 28 H 0.10 -0.19 0.06 -0.55 8.28 7.70 2gqeA9 THR 28 HA 0.06 0.30 0.65 -0.75 4.39 4.65 2gqeA9 THR 28 HB 0.12 -0.23 0.07 -0.04 4.32 4.24 2gqeA9 THR 28 HG23 0.15 0.04 -0.27 -0.04 1.22 1.10 2gqeA9 PRO 29 HA 0.02 0.09 0.51 -0.51 4.44 4.55 2gqeA9 PRO 29 HB2 -0.02 0.13 0.03 -0.04 2.28 2.38 2gqeA9 PRO 29 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2gqeA9 PRO 29 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 2gqeA9 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA9 PRO 29 HD2 0.04 0.00 0.20 -0.04 3.68 3.89 2gqeA9 PRO 29 HD3 0.03 0.22 0.23 -0.04 3.65 4.10 2gqeA9 LYS 30 H -0.06 0.53 0.45 -0.55 8.42 8.79 2gqeA9 LYS 30 HA -0.49 -0.07 0.29 -0.75 4.32 3.29 2gqeA9 LYS 30 HB2 -0.73 -0.15 -0.26 -0.04 1.87 0.70 2gqeA9 LYS 30 HB3 -0.30 0.16 0.09 -0.04 1.79 1.70 2gqeA9 LYS 30 HG2 -0.60 0.01 -0.26 -0.04 1.46 0.57 2gqeA9 LYS 30 HG3 -1.69 -0.10 -0.10 -0.04 1.46 -0.48 2gqeA9 LYS 30 HD2 -0.29 0.02 -0.02 -0.04 1.69 1.36 2gqeA9 LYS 30 HD3 -0.38 -0.07 -0.09 -0.04 1.68 1.11 2gqeA9 LYS 30 HE2 -0.82 -0.16 -0.06 -0.04 2.99 1.90 2gqeA9 LYS 30 HE3 -0.30 0.01 -0.19 -0.04 2.99 2.47 2gqeA9 PRO 31 HA -0.11 0.13 0.24 -0.51 4.44 4.19 2gqeA9 PRO 31 HB2 -0.11 0.02 0.07 -0.04 2.28 2.21 2gqeA9 PRO 31 HB3 -0.09 0.02 0.06 -0.04 2.02 1.97 2gqeA9 PRO 31 HG2 -0.27 0.04 0.04 -0.04 2.03 1.79 2gqeA9 PRO 31 HG3 -0.12 0.01 0.04 -0.04 2.03 1.93 2gqeA9 PRO 31 HD2 -0.80 0.08 0.10 -0.04 3.68 3.03 2gqeA9 PRO 31 HD3 -0.24 0.11 0.11 -0.04 3.65 3.60