============================================================================= 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 -13.931 -5.342 -5.144 -99.200 -91.000 TRP 8 1.040 -1.536 -2.771 2.327 -99.200 -91.000 TRP6 8 1.020 0.737 -2.372 1.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA10 GLY 0 HA2 0.03 -0.04 0.19 -0.51 4.01 3.67 2gqeA10 GLY 0 HA3 0.04 -0.11 0.22 -0.51 4.01 3.65 2gqeA10 HIS 1 H 0.00 0.06 0.10 -0.55 8.41 8.02 2gqeA10 HIS 1 HA 0.00 0.22 0.89 -0.75 4.63 4.98 2gqeA10 HIS 1 HB2 0.00 -0.00 0.16 -0.04 3.26 3.38 2gqeA10 HIS 1 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 2gqeA10 HIS 1 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2gqeA10 HIS 1 HE1 0.01 -0.05 -0.12 -0.04 7.75 7.55 2gqeA10 MET 2 H 0.18 0.25 0.20 -0.55 8.47 8.55 2gqeA10 MET 2 HA -0.14 0.09 0.58 -0.75 4.52 4.30 2gqeA10 MET 2 HB2 -0.02 0.00 0.10 -0.04 2.15 2.20 2gqeA10 MET 2 HB3 -0.04 0.13 -0.26 -0.04 2.03 1.82 2gqeA10 MET 2 HG2 0.03 -0.02 -0.32 -0.04 2.63 2.28 2gqeA10 MET 2 HG3 0.01 0.02 -0.11 -0.04 2.56 2.43 2gqeA10 MET 2 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 2gqeA10 VAL 3 H 0.02 0.20 0.17 -0.55 8.24 8.07 2gqeA10 VAL 3 HA 0.08 0.24 0.96 -0.75 4.13 4.66 2gqeA10 VAL 3 HB 0.08 -0.15 0.10 -0.04 2.12 2.11 2gqeA10 VAL 3 HG13 0.15 0.01 -0.20 -0.04 0.97 0.88 2gqeA10 VAL 3 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2gqeA10 ILE 4 H 0.06 0.15 0.18 -0.55 8.25 8.10 2gqeA10 ILE 4 HA 0.03 0.19 0.76 -0.75 4.18 4.40 2gqeA10 ILE 4 HB 0.05 0.05 0.05 -0.04 1.89 1.99 2gqeA10 ILE 4 HG12 0.03 -0.02 0.11 -0.04 1.49 1.56 2gqeA10 ILE 4 HG13 0.07 0.02 0.10 -0.04 1.21 1.37 2gqeA10 ILE 4 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 2gqeA10 ILE 4 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 2gqeA10 GLY 5 H 0.09 -0.11 -0.01 -0.55 8.43 7.85 2gqeA10 GLY 5 HA2 0.07 -0.06 0.32 -0.51 4.01 3.83 2gqeA10 GLY 5 HA3 0.06 0.28 0.82 -0.51 4.01 4.66 2gqeA10 THR 6 H 0.05 0.06 0.14 -0.55 8.28 7.98 2gqeA10 THR 6 HA 0.07 0.03 0.57 -0.75 4.39 4.30 2gqeA10 THR 6 HB -0.12 0.02 -0.07 -0.04 4.32 4.11 2gqeA10 THR 6 HG23 -0.03 -0.05 -0.05 -0.04 1.22 1.05 2gqeA10 TRP 7 H -0.22 0.36 0.24 -0.55 7.97 7.80 2gqeA10 TRP 7 HA 0.00 0.19 0.87 -0.75 4.62 4.93 2gqeA10 TRP 7 HB2 0.00 0.02 -0.07 -0.04 3.23 3.15 2gqeA10 TRP 7 HB3 0.00 0.07 0.01 -0.04 3.23 3.28 2gqeA10 TRP 7 HD1 0.01 -0.01 -0.18 -0.04 7.22 7.00 2gqeA10 TRP 7 HE1 0.00 0.36 -0.20 -0.04 10.20 10.32 2gqeA10 TRP 7 HE3 0.00 0.06 -0.34 -0.04 7.59 7.28 2gqeA10 TRP 7 HZ2 0.00 0.03 -0.40 -0.04 7.44 7.04 2gqeA10 TRP 7 HZ3 0.00 -0.09 -0.21 -0.04 7.13 6.79 2gqeA10 TRP 7 HH2 0.00 -0.15 -0.49 -0.04 7.19 6.51 2gqeA10 ASP 8 H 0.15 0.22 0.15 -0.55 8.40 8.37 2gqeA10 ASP 8 HA -0.09 0.06 0.76 -0.75 4.63 4.60 2gqeA10 ASP 8 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 2gqeA10 ASP 8 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.59 2gqeA10 CYS 9 H -0.05 0.38 0.14 -0.55 8.50 8.42 2gqeA10 CYS 9 HA 0.19 0.15 0.37 -0.75 4.58 4.54 2gqeA10 CYS 9 HB2 -0.02 0.32 0.29 -0.04 2.97 3.51 2gqeA10 CYS 9 HB3 0.01 -0.27 0.16 -0.04 2.97 2.83 2gqeA10 ASP 10 H 0.08 0.02 0.21 -0.55 8.40 8.17 2gqeA10 ASP 10 HA 0.04 0.26 0.79 -0.75 4.63 4.97 2gqeA10 ASP 10 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 2gqeA10 ASP 10 HB3 0.06 0.09 -0.10 -0.04 2.70 2.72 2gqeA10 THR 11 H 0.04 -0.28 0.14 -0.55 8.28 7.64 2gqeA10 THR 11 HA 0.02 0.34 0.95 -0.75 4.39 4.94 2gqeA10 THR 11 HB 0.04 -0.16 0.13 -0.04 4.32 4.28 2gqeA10 THR 11 HG23 0.02 0.02 -0.12 -0.04 1.22 1.11 2gqeA10 CYS 12 H 0.03 -0.09 0.16 -0.55 8.50 8.05 2gqeA10 CYS 12 HA 0.01 0.29 0.67 -0.75 4.58 4.79 2gqeA10 CYS 12 HB2 0.00 0.13 0.02 -0.04 2.97 3.09 2gqeA10 CYS 12 HB3 0.01 -0.03 0.05 -0.04 2.97 2.96 2gqeA10 LEU 13 H 0.01 -0.25 -0.19 -0.55 8.37 7.39 2gqeA10 LEU 13 HA -0.00 0.05 0.13 -0.75 4.35 3.78 2gqeA10 LEU 13 HB2 -0.01 0.18 0.34 -0.04 1.64 2.12 2gqeA10 LEU 13 HB3 -0.01 0.00 0.00 -0.04 1.64 1.59 2gqeA10 LEU 13 HG 0.00 0.04 -0.94 -0.04 1.64 0.69 2gqeA10 LEU 13 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2gqeA10 LEU 13 HD23 0.01 0.01 -0.34 -0.04 0.89 0.53 2gqeA10 VAL 14 H -0.04 -0.02 0.09 -0.55 8.24 7.73 2gqeA10 VAL 14 HA -0.07 0.21 0.70 -0.75 4.13 4.22 2gqeA10 VAL 14 HB -0.09 -0.24 -0.02 -0.04 2.12 1.73 2gqeA10 VAL 14 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.71 2gqeA10 VAL 14 HG23 -0.04 0.04 -0.41 -0.04 0.95 0.50 2gqeA10 GLN 15 H -0.12 0.19 0.13 -0.55 8.47 8.13 2gqeA10 GLN 15 HA -0.25 0.21 0.70 -0.75 4.36 4.27 2gqeA10 GLN 15 HB2 -0.12 -0.00 0.05 -0.04 2.15 2.04 2gqeA10 GLN 15 HB3 -0.15 0.05 -0.07 -0.04 2.02 1.81 2gqeA10 GLN 15 HG2 -0.07 -0.01 -0.11 -0.04 2.40 2.17 2gqeA10 GLN 15 HG3 -0.07 -0.03 -0.02 -0.04 2.39 2.23 2gqeA10 GLN 15 HE21 -0.05 0.03 -0.17 -0.04 6.97 6.74 2gqeA10 GLN 15 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.57 2gqeA10 ASN 16 H -0.60 0.58 0.27 -0.55 8.53 8.24 2gqeA10 ASN 16 HA -0.35 0.12 0.74 -0.75 4.76 4.51 2gqeA10 ASN 16 HB2 -1.92 0.09 -0.08 -0.04 2.88 0.93 2gqeA10 ASN 16 HB3 -0.51 0.01 0.11 -0.04 2.79 2.36 2gqeA10 ASN 16 HD21 -1.38 0.44 0.11 -0.04 7.03 6.15 2gqeA10 ASN 16 HD22 -0.62 0.09 -0.02 -0.04 7.74 7.15 2gqeA10 LYS 17 H -0.15 0.15 0.17 -0.55 8.42 8.03 2gqeA10 LYS 17 HA -0.00 0.12 0.61 -0.75 4.32 4.29 2gqeA10 LYS 17 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2gqeA10 LYS 17 HB3 -0.01 0.06 0.13 -0.04 1.79 1.93 2gqeA10 LYS 17 HG2 0.03 0.04 0.09 -0.04 1.46 1.58 2gqeA10 LYS 17 HG3 0.12 -0.29 -0.18 -0.04 1.46 1.06 2gqeA10 LYS 17 HD2 0.05 0.01 -0.03 -0.04 1.69 1.67 2gqeA10 LYS 17 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2gqeA10 LYS 17 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 2gqeA10 LYS 17 HE3 0.06 -0.02 -0.27 -0.04 2.99 2.72 2gqeA10 PRO 18 HA 0.42 0.18 0.38 -0.51 4.44 4.91 2gqeA10 PRO 18 HB2 0.12 0.06 0.05 -0.04 2.28 2.47 2gqeA10 PRO 18 HB3 0.20 0.16 0.03 -0.04 2.02 2.37 2gqeA10 PRO 18 HG2 0.11 0.10 -0.01 -0.04 2.03 2.19 2gqeA10 PRO 18 HG3 0.11 -0.10 -0.01 -0.04 2.03 1.99 2gqeA10 PRO 18 HD2 0.09 0.09 0.20 -0.04 3.68 4.02 2gqeA10 PRO 18 HD3 0.13 0.13 -0.04 -0.04 3.65 3.83 2gqeA10 GLU 19 H 0.14 -0.04 -0.48 -0.55 8.60 7.67 2gqeA10 GLU 19 HA 0.06 0.19 0.59 -0.75 4.29 4.39 2gqeA10 GLU 19 HB2 0.06 -0.01 -0.06 -0.04 2.09 2.04 2gqeA10 GLU 19 HB3 0.04 0.05 0.09 -0.04 1.99 2.12 2gqeA10 GLU 19 HG2 0.07 0.01 -0.08 -0.04 2.34 2.30 2gqeA10 GLU 19 HG3 0.07 -0.10 0.01 -0.04 2.34 2.28 2gqeA10 ALA 20 H 0.24 0.20 -0.41 -0.55 8.40 7.89 2gqeA10 ALA 20 HA 0.11 0.12 0.61 -0.75 4.34 4.42 2gqeA10 ALA 20 HB3 0.24 -0.00 0.10 -0.04 1.41 1.71 2gqeA10 ILE 21 H 0.13 0.07 0.19 -0.55 8.25 8.09 2gqeA10 ILE 21 HA 0.02 0.27 0.87 -0.75 4.18 4.59 2gqeA10 ILE 21 HB 0.01 0.03 0.12 -0.04 1.89 2.01 2gqeA10 ILE 21 HG12 0.07 -0.09 0.06 -0.04 1.49 1.50 2gqeA10 ILE 21 HG13 0.05 0.01 -0.21 -0.04 1.21 1.01 2gqeA10 ILE 21 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 2gqeA10 ILE 21 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 2gqeA10 LYS 22 H 0.24 0.05 0.15 -0.55 8.42 8.30 2gqeA10 LYS 22 HA 0.30 0.16 0.64 -0.75 4.32 4.67 2gqeA10 LYS 22 HB2 0.14 -0.13 -0.17 -0.04 1.87 1.67 2gqeA10 LYS 22 HB3 0.09 0.05 -0.11 -0.04 1.79 1.78 2gqeA10 LYS 22 HG2 0.09 -0.18 -0.18 -0.04 1.46 1.15 2gqeA10 LYS 22 HG3 0.10 0.08 -0.12 -0.04 1.46 1.48 2gqeA10 LYS 22 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 2gqeA10 LYS 22 HD3 0.06 0.07 -0.12 -0.04 1.68 1.64 2gqeA10 LYS 22 HE2 0.03 0.04 -0.08 -0.04 2.99 2.94 2gqeA10 LYS 22 HE3 0.04 0.04 -0.18 -0.04 2.99 2.85 2gqeA10 CYS 23 H 0.33 0.44 0.20 -0.55 8.50 8.92 2gqeA10 CYS 23 HA -0.18 0.17 0.37 -0.75 4.58 4.19 2gqeA10 CYS 23 HB2 0.17 0.15 0.22 -0.04 2.97 3.47 2gqeA10 CYS 23 HB3 0.05 -0.43 0.18 -0.04 2.97 2.73 2gqeA10 VAL 24 H -0.14 0.19 0.12 -0.55 8.24 7.86 2gqeA10 VAL 24 HA -0.02 0.28 0.85 -0.75 4.13 4.49 2gqeA10 VAL 24 HB -0.09 -0.00 0.09 -0.04 2.12 2.08 2gqeA10 VAL 24 HG13 -0.10 0.01 0.01 -0.04 0.97 0.84 2gqeA10 VAL 24 HG23 -0.03 0.02 0.14 -0.04 0.95 1.03 2gqeA10 ALA 25 H -0.03 -0.29 -0.18 -0.55 8.40 7.35 2gqeA10 ALA 25 HA -0.02 0.29 0.78 -0.75 4.34 4.64 2gqeA10 ALA 25 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 2gqeA10 CYS 26 H -0.00 -0.18 0.11 -0.55 8.50 7.89 2gqeA10 CYS 26 HA 0.01 0.34 0.84 -0.75 4.58 5.02 2gqeA10 CYS 26 HB2 0.02 0.13 0.06 -0.04 2.97 3.14 2gqeA10 CYS 26 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.93 2gqeA10 GLU 27 H 0.03 -0.28 -0.11 -0.55 8.60 7.70 2gqeA10 GLU 27 HA 0.06 0.23 0.23 -0.75 4.29 4.05 2gqeA10 GLU 27 HB2 0.03 0.18 0.30 -0.04 2.09 2.56 2gqeA10 GLU 27 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2gqeA10 GLU 27 HG2 0.02 -0.05 -0.40 -0.04 2.34 1.87 2gqeA10 GLU 27 HG3 0.02 0.10 -0.76 -0.04 2.34 1.65 2gqeA10 THR 28 H 0.11 -0.21 0.04 -0.55 8.28 7.67 2gqeA10 THR 28 HA 0.07 0.26 0.50 -0.75 4.39 4.47 2gqeA10 THR 28 HB 0.15 -0.23 0.10 -0.04 4.32 4.30 2gqeA10 THR 28 HG23 0.26 0.03 -0.30 -0.04 1.22 1.16 2gqeA10 PRO 29 HA 0.01 0.10 0.53 -0.51 4.44 4.57 2gqeA10 PRO 29 HB2 -0.03 0.14 0.05 -0.04 2.28 2.40 2gqeA10 PRO 29 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2gqeA10 PRO 29 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2gqeA10 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA10 PRO 29 HD2 0.05 -0.02 0.20 -0.04 3.68 3.87 2gqeA10 PRO 29 HD3 0.03 0.21 0.23 -0.04 3.65 4.09 2gqeA10 LYS 30 H -0.06 0.50 0.43 -0.55 8.42 8.74 2gqeA10 LYS 30 HA -0.77 -0.09 0.23 -0.75 4.32 2.94 2gqeA10 LYS 30 HB2 -0.35 -0.19 -0.45 -0.04 1.87 0.83 2gqeA10 LYS 30 HB3 -0.20 0.12 0.11 -0.04 1.79 1.77 2gqeA10 LYS 30 HG2 -0.49 -0.01 -0.30 -0.04 1.46 0.62 2gqeA10 LYS 30 HG3 -1.08 -0.10 -0.10 -0.04 1.46 0.14 2gqeA10 LYS 30 HD2 -0.14 0.07 0.09 -0.04 1.69 1.67 2gqeA10 LYS 30 HD3 -0.19 -0.03 -0.06 -0.04 1.68 1.35 2gqeA10 LYS 30 HE2 -0.22 -0.13 -0.00 -0.04 2.99 2.60 2gqeA10 LYS 30 HE3 -0.31 -0.12 -0.03 -0.04 2.99 2.49 2gqeA10 PRO 31 HA -0.15 0.13 0.25 -0.51 4.44 4.16 2gqeA10 PRO 31 HB2 -0.15 0.02 0.06 -0.04 2.28 2.17 2gqeA10 PRO 31 HB3 -0.15 0.02 0.05 -0.04 2.02 1.90 2gqeA10 PRO 31 HG2 -0.40 0.04 0.03 -0.04 2.03 1.66 2gqeA10 PRO 31 HG3 -0.28 0.01 0.02 -0.04 2.03 1.74 2gqeA10 PRO 31 HD2 -1.19 0.08 0.08 -0.04 3.68 2.61 2gqeA10 PRO 31 HD3 -0.60 0.09 0.07 -0.04 3.65 3.17