============================================================================= 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 -17.055 7.156 1.306 -99.200 -91.000 TRP 8 1.040 -1.555 -2.796 2.346 -99.200 -91.000 TRP6 8 1.020 0.711 -2.394 1.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA15 GLY 0 HA2 0.03 -0.03 0.18 -0.51 4.01 3.68 2gqeA15 GLY 0 HA3 0.06 -0.04 0.14 -0.51 4.01 3.66 2gqeA15 HIS 1 H 0.19 0.25 0.13 -0.55 8.41 8.43 2gqeA15 HIS 1 HA 0.00 0.17 0.97 -0.75 4.63 5.01 2gqeA15 HIS 1 HB2 0.00 -0.00 0.07 -0.04 3.26 3.29 2gqeA15 HIS 1 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 2gqeA15 HIS 1 HD2 0.00 0.03 0.09 -0.04 6.97 7.04 2gqeA15 HIS 1 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.62 2gqeA15 MET 2 H -0.02 0.26 0.19 -0.55 8.47 8.35 2gqeA15 MET 2 HA -0.30 0.11 0.62 -0.75 4.52 4.20 2gqeA15 MET 2 HB2 -0.11 0.12 -0.10 -0.04 2.15 2.02 2gqeA15 MET 2 HB3 -0.06 -0.01 -0.12 -0.04 2.03 1.80 2gqeA15 MET 2 HG2 -0.05 0.18 -0.20 -0.04 2.63 2.51 2gqeA15 MET 2 HG3 -0.08 -0.11 0.14 -0.04 2.56 2.46 2gqeA15 MET 2 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.94 2gqeA15 VAL 3 H -0.08 0.14 0.16 -0.55 8.24 7.90 2gqeA15 VAL 3 HA 0.00 0.16 0.81 -0.75 4.13 4.35 2gqeA15 VAL 3 HB -0.00 0.03 0.06 -0.04 2.12 2.17 2gqeA15 VAL 3 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.97 2gqeA15 VAL 3 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2gqeA15 ILE 4 H 0.02 0.21 0.22 -0.55 8.25 8.15 2gqeA15 ILE 4 HA 0.01 0.16 0.97 -0.75 4.18 4.56 2gqeA15 ILE 4 HB 0.01 0.05 -0.03 -0.04 1.89 1.87 2gqeA15 ILE 4 HG12 0.02 -0.12 0.11 -0.04 1.49 1.46 2gqeA15 ILE 4 HG13 0.01 0.04 0.06 -0.04 1.21 1.27 2gqeA15 ILE 4 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2gqeA15 ILE 4 HD13 0.01 0.01 -0.01 -0.04 0.88 0.86 2gqeA15 GLY 5 H 0.03 0.18 0.17 -0.55 8.43 8.26 2gqeA15 GLY 5 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 2gqeA15 GLY 5 HA3 0.07 0.22 0.92 -0.51 4.01 4.71 2gqeA15 THR 6 H 0.04 -0.03 -0.03 -0.55 8.28 7.71 2gqeA15 THR 6 HA 0.06 0.05 0.50 -0.75 4.39 4.25 2gqeA15 THR 6 HB -0.13 0.03 -0.08 -0.04 4.32 4.09 2gqeA15 THR 6 HG23 -0.04 -0.03 -0.12 -0.04 1.22 0.98 2gqeA15 TRP 7 H -0.24 0.36 0.23 -0.55 7.97 7.77 2gqeA15 TRP 7 HA -0.00 0.17 0.90 -0.75 4.62 4.94 2gqeA15 TRP 7 HB2 -0.00 0.02 -0.06 -0.04 3.23 3.14 2gqeA15 TRP 7 HB3 -0.00 0.08 0.04 -0.04 3.23 3.31 2gqeA15 TRP 7 HD1 -0.00 0.01 -0.19 -0.04 7.22 7.00 2gqeA15 TRP 7 HE1 -0.00 0.37 -0.23 -0.04 10.20 10.30 2gqeA15 TRP 7 HE3 -0.00 0.06 -0.33 -0.04 7.59 7.28 2gqeA15 TRP 7 HZ2 -0.00 0.03 -0.43 -0.04 7.44 7.00 2gqeA15 TRP 7 HZ3 -0.00 -0.09 -0.20 -0.04 7.13 6.80 2gqeA15 TRP 7 HH2 -0.00 -0.15 -0.44 -0.04 7.19 6.56 2gqeA15 ASP 8 H 0.15 0.21 0.16 -0.55 8.40 8.37 2gqeA15 ASP 8 HA -0.09 0.06 0.76 -0.75 4.63 4.61 2gqeA15 ASP 8 HB2 0.04 0.07 0.07 -0.04 2.71 2.85 2gqeA15 ASP 8 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 2gqeA15 CYS 9 H -0.05 0.39 0.14 -0.55 8.50 8.43 2gqeA15 CYS 9 HA 0.18 0.14 0.38 -0.75 4.58 4.53 2gqeA15 CYS 9 HB2 -0.03 0.32 0.28 -0.04 2.97 3.50 2gqeA15 CYS 9 HB3 0.01 -0.27 0.15 -0.04 2.97 2.82 2gqeA15 ASP 10 H 0.08 0.04 0.20 -0.55 8.40 8.18 2gqeA15 ASP 10 HA 0.04 0.27 0.81 -0.75 4.63 4.99 2gqeA15 ASP 10 HB2 0.05 -0.00 0.03 -0.04 2.71 2.75 2gqeA15 ASP 10 HB3 0.04 0.05 0.16 -0.04 2.70 2.90 2gqeA15 THR 11 H 0.04 -0.26 0.11 -0.55 8.28 7.62 2gqeA15 THR 11 HA 0.02 0.33 0.94 -0.75 4.39 4.93 2gqeA15 THR 11 HB 0.04 -0.17 0.13 -0.04 4.32 4.28 2gqeA15 THR 11 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 2gqeA15 CYS 12 H 0.02 -0.06 0.15 -0.55 8.50 8.07 2gqeA15 CYS 12 HA 0.00 0.27 0.62 -0.75 4.58 4.72 2gqeA15 CYS 12 HB2 -0.00 0.13 0.02 -0.04 2.97 3.09 2gqeA15 CYS 12 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 2gqeA15 LEU 13 H 0.01 -0.25 -0.24 -0.55 8.37 7.35 2gqeA15 LEU 13 HA -0.01 0.05 0.13 -0.75 4.35 3.77 2gqeA15 LEU 13 HB2 -0.01 0.20 0.33 -0.04 1.64 2.12 2gqeA15 LEU 13 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 2gqeA15 LEU 13 HG -0.00 0.11 -0.74 -0.04 1.64 0.97 2gqeA15 LEU 13 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 2gqeA15 LEU 13 HD23 0.01 -0.04 -0.43 -0.04 0.89 0.39 2gqeA15 VAL 14 H -0.04 -0.01 0.09 -0.55 8.24 7.73 2gqeA15 VAL 14 HA -0.07 0.21 0.68 -0.75 4.13 4.19 2gqeA15 VAL 14 HB -0.09 -0.24 -0.03 -0.04 2.12 1.72 2gqeA15 VAL 14 HG13 -0.12 0.04 -0.13 -0.04 0.97 0.72 2gqeA15 VAL 14 HG23 -0.04 0.04 -0.43 -0.04 0.95 0.47 2gqeA15 GLN 15 H -0.12 0.19 0.13 -0.55 8.47 8.12 2gqeA15 GLN 15 HA -0.25 0.21 0.71 -0.75 4.36 4.28 2gqeA15 GLN 15 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.07 2gqeA15 GLN 15 HB3 -0.16 0.04 -0.10 -0.04 2.02 1.77 2gqeA15 GLN 15 HG2 -0.09 -0.00 -0.16 -0.04 2.40 2.11 2gqeA15 GLN 15 HG3 -0.07 -0.02 -0.06 -0.04 2.39 2.21 2gqeA15 GLN 15 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 2gqeA15 GLN 15 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 2gqeA15 ASN 16 H -0.59 0.58 0.27 -0.55 8.53 8.24 2gqeA15 ASN 16 HA -0.36 0.12 0.72 -0.75 4.76 4.49 2gqeA15 ASN 16 HB2 -1.94 0.08 -0.10 -0.04 2.88 0.89 2gqeA15 ASN 16 HB3 -0.52 0.01 0.09 -0.04 2.79 2.32 2gqeA15 ASN 16 HD21 -1.33 0.43 0.10 -0.04 7.03 6.19 2gqeA15 ASN 16 HD22 -0.60 0.10 -0.02 -0.04 7.74 7.17 2gqeA15 LYS 17 H -0.17 0.14 0.15 -0.55 8.42 7.99 2gqeA15 LYS 17 HA -0.02 0.13 0.56 -0.75 4.32 4.24 2gqeA15 LYS 17 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 2gqeA15 LYS 17 HB3 -0.03 0.05 0.10 -0.04 1.79 1.88 2gqeA15 LYS 17 HG2 0.03 0.04 0.07 -0.04 1.46 1.55 2gqeA15 LYS 17 HG3 0.11 -0.29 -0.22 -0.04 1.46 1.02 2gqeA15 LYS 17 HD2 0.05 0.06 -0.14 -0.04 1.69 1.62 2gqeA15 LYS 17 HD3 0.03 0.03 -0.03 -0.04 1.68 1.68 2gqeA15 LYS 17 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2gqeA15 LYS 17 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2gqeA15 PRO 18 HA 0.42 0.14 0.35 -0.51 4.44 4.84 2gqeA15 PRO 18 HB2 0.10 0.06 -0.01 -0.04 2.28 2.39 2gqeA15 PRO 18 HB3 0.19 0.15 -0.02 -0.04 2.02 2.29 2gqeA15 PRO 18 HG2 0.08 0.03 -0.05 -0.04 2.03 2.05 2gqeA15 PRO 18 HG3 0.09 0.16 -0.11 -0.04 2.03 2.13 2gqeA15 PRO 18 HD2 0.07 0.05 0.09 -0.04 3.68 3.85 2gqeA15 PRO 18 HD3 0.12 0.09 -0.15 -0.04 3.65 3.66 2gqeA15 GLU 19 H 0.13 -0.04 -0.51 -0.55 8.60 7.64 2gqeA15 GLU 19 HA 0.07 0.19 0.58 -0.75 4.29 4.38 2gqeA15 GLU 19 HB2 0.05 0.02 0.03 -0.04 2.09 2.14 2gqeA15 GLU 19 HB3 0.06 -0.09 0.00 -0.04 1.99 1.93 2gqeA15 GLU 19 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2gqeA15 GLU 19 HG3 0.05 -0.01 -0.22 -0.04 2.34 2.13 2gqeA15 ALA 20 H 0.24 0.21 -0.43 -0.55 8.40 7.88 2gqeA15 ALA 20 HA 0.11 0.11 0.60 -0.75 4.34 4.41 2gqeA15 ALA 20 HB3 0.23 0.03 0.09 -0.04 1.41 1.71 2gqeA15 ILE 21 H 0.13 0.07 0.18 -0.55 8.25 8.09 2gqeA15 ILE 21 HA 0.03 0.26 0.85 -0.75 4.18 4.56 2gqeA15 ILE 21 HB 0.05 -0.02 0.05 -0.04 1.89 1.94 2gqeA15 ILE 21 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.46 2gqeA15 ILE 21 HG13 0.02 0.10 -0.13 -0.04 1.21 1.17 2gqeA15 ILE 21 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 2gqeA15 ILE 21 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 2gqeA15 LYS 22 H 0.23 0.05 0.15 -0.55 8.42 8.30 2gqeA15 LYS 22 HA 0.31 0.17 0.67 -0.75 4.32 4.71 2gqeA15 LYS 22 HB2 0.14 -0.14 -0.19 -0.04 1.87 1.64 2gqeA15 LYS 22 HB3 0.09 0.03 -0.12 -0.04 1.79 1.75 2gqeA15 LYS 22 HG2 0.09 -0.17 -0.18 -0.04 1.46 1.15 2gqeA15 LYS 22 HG3 0.09 0.08 -0.10 -0.04 1.46 1.49 2gqeA15 LYS 22 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 2gqeA15 LYS 22 HD3 0.05 0.06 -0.12 -0.04 1.68 1.63 2gqeA15 LYS 22 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 2gqeA15 LYS 22 HE3 0.04 0.05 -0.15 -0.04 2.99 2.89 2gqeA15 CYS 23 H 0.34 0.44 0.20 -0.55 8.50 8.93 2gqeA15 CYS 23 HA -0.20 0.16 0.34 -0.75 4.58 4.13 2gqeA15 CYS 23 HB2 0.16 0.14 0.22 -0.04 2.97 3.46 2gqeA15 CYS 23 HB3 0.04 -0.42 0.17 -0.04 2.97 2.72 2gqeA15 VAL 24 H -0.15 0.18 0.12 -0.55 8.24 7.84 2gqeA15 VAL 24 HA -0.02 0.28 0.86 -0.75 4.13 4.50 2gqeA15 VAL 24 HB -0.08 0.01 0.08 -0.04 2.12 2.09 2gqeA15 VAL 24 HG13 -0.12 0.00 0.02 -0.04 0.97 0.83 2gqeA15 VAL 24 HG23 -0.04 0.01 0.15 -0.04 0.95 1.03 2gqeA15 ALA 25 H -0.03 -0.29 -0.16 -0.55 8.40 7.37 2gqeA15 ALA 25 HA -0.02 0.29 0.78 -0.75 4.34 4.64 2gqeA15 ALA 25 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30 2gqeA15 CYS 26 H -0.00 -0.18 0.11 -0.55 8.50 7.89 2gqeA15 CYS 26 HA 0.01 0.34 0.84 -0.75 4.58 5.02 2gqeA15 CYS 26 HB2 0.02 0.12 0.06 -0.04 2.97 3.13 2gqeA15 CYS 26 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.93 2gqeA15 GLU 27 H 0.03 -0.28 -0.12 -0.55 8.60 7.69 2gqeA15 GLU 27 HA 0.06 0.22 0.20 -0.75 4.29 4.02 2gqeA15 GLU 27 HB2 0.03 0.21 0.29 -0.04 2.09 2.58 2gqeA15 GLU 27 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2gqeA15 GLU 27 HG2 0.02 0.10 -0.64 -0.04 2.34 1.78 2gqeA15 GLU 27 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 2gqeA15 THR 28 H 0.11 -0.21 0.04 -0.55 8.28 7.67 2gqeA15 THR 28 HA 0.07 0.27 0.51 -0.75 4.39 4.49 2gqeA15 THR 28 HB 0.15 -0.23 0.10 -0.04 4.32 4.30 2gqeA15 THR 28 HG23 0.26 0.02 -0.30 -0.04 1.22 1.16 2gqeA15 PRO 29 HA 0.02 0.09 0.52 -0.51 4.44 4.55 2gqeA15 PRO 29 HB2 -0.03 0.14 0.04 -0.04 2.28 2.40 2gqeA15 PRO 29 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2gqeA15 PRO 29 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2gqeA15 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA15 PRO 29 HD2 0.05 -0.01 0.20 -0.04 3.68 3.87 2gqeA15 PRO 29 HD3 0.03 0.21 0.23 -0.04 3.65 4.09 2gqeA15 LYS 30 H -0.05 0.50 0.44 -0.55 8.42 8.76 2gqeA15 LYS 30 HA -0.74 -0.08 0.24 -0.75 4.32 2.98 2gqeA15 LYS 30 HB2 -0.32 -0.16 -0.41 -0.04 1.87 0.94 2gqeA15 LYS 30 HB3 -0.19 0.09 0.14 -0.04 1.79 1.79 2gqeA15 LYS 30 HG2 -0.48 -0.08 -0.29 -0.04 1.46 0.56 2gqeA15 LYS 30 HG3 -1.04 -0.07 -0.10 -0.04 1.46 0.21 2gqeA15 LYS 30 HD2 -0.13 0.07 0.09 -0.04 1.69 1.68 2gqeA15 LYS 30 HD3 -0.19 -0.06 -0.07 -0.04 1.68 1.32 2gqeA15 LYS 30 HE2 -0.21 -0.12 -0.01 -0.04 2.99 2.60 2gqeA15 LYS 30 HE3 -0.31 -0.11 -0.04 -0.04 2.99 2.50 2gqeA15 PRO 31 HA -0.15 0.13 0.25 -0.51 4.44 4.15 2gqeA15 PRO 31 HB2 -0.16 0.02 0.06 -0.04 2.28 2.16 2gqeA15 PRO 31 HB3 -0.15 0.02 0.05 -0.04 2.02 1.90 2gqeA15 PRO 31 HG2 -0.41 0.05 0.03 -0.04 2.03 1.66 2gqeA15 PRO 31 HG3 -0.30 0.01 0.02 -0.04 2.03 1.72 2gqeA15 PRO 31 HD2 -1.18 0.09 0.08 -0.04 3.68 2.64 2gqeA15 PRO 31 HD3 -0.61 0.09 0.07 -0.04 3.65 3.16