============================================================================= 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 -10.773 6.536 5.307 -99.200 -91.000 TRP 8 1.040 -1.696 -2.720 2.450 -99.200 -91.000 TRP6 8 1.020 0.589 -2.424 1.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA13 GLY 0 HA2 0.06 -0.03 0.21 -0.51 4.01 3.75 2gqeA13 GLY 0 HA3 0.13 -0.03 0.16 -0.51 4.01 3.76 2gqeA13 HIS 1 H 0.01 0.25 0.09 -0.55 8.41 8.21 2gqeA13 HIS 1 HA 0.00 0.09 0.65 -0.75 4.63 4.62 2gqeA13 HIS 1 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 2gqeA13 HIS 1 HB3 -0.00 0.09 -0.15 -0.04 3.20 3.10 2gqeA13 HIS 1 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2gqeA13 HIS 1 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2gqeA13 MET 2 H 0.03 0.19 0.02 -0.55 8.47 8.17 2gqeA13 MET 2 HA -0.11 0.20 0.96 -0.75 4.52 4.82 2gqeA13 MET 2 HB2 -0.03 0.01 -0.06 -0.04 2.15 2.03 2gqeA13 MET 2 HB3 -0.01 -0.00 0.22 -0.04 2.03 2.20 2gqeA13 MET 2 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.57 2gqeA13 MET 2 HG3 -0.03 -0.01 -0.04 -0.04 2.56 2.44 2gqeA13 MET 2 HE3 -0.03 -0.00 -0.03 -0.04 2.10 1.99 2gqeA13 VAL 3 H -0.02 0.33 -0.01 -0.55 8.24 8.00 2gqeA13 VAL 3 HA 0.02 0.07 0.42 -0.75 4.13 3.88 2gqeA13 VAL 3 HB 0.03 0.21 0.04 -0.04 2.12 2.37 2gqeA13 VAL 3 HG13 0.08 -0.04 -0.22 -0.04 0.97 0.75 2gqeA13 VAL 3 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 2gqeA13 ILE 4 H 0.03 0.19 0.08 -0.55 8.25 8.00 2gqeA13 ILE 4 HA 0.05 0.17 0.91 -0.75 4.18 4.55 2gqeA13 ILE 4 HB 0.02 -0.00 0.20 -0.04 1.89 2.07 2gqeA13 ILE 4 HG12 0.02 0.04 -0.02 -0.04 1.49 1.48 2gqeA13 ILE 4 HG13 0.01 -0.06 -0.21 -0.04 1.21 0.91 2gqeA13 ILE 4 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2gqeA13 ILE 4 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 2gqeA13 GLY 5 H 0.07 0.29 0.01 -0.55 8.43 8.25 2gqeA13 GLY 5 HA2 0.07 0.05 0.48 -0.51 4.01 4.10 2gqeA13 GLY 5 HA3 0.07 0.05 0.31 -0.51 4.01 3.93 2gqeA13 THR 6 H 0.11 0.26 0.15 -0.55 8.28 8.25 2gqeA13 THR 6 HA 0.13 0.12 0.50 -0.75 4.39 4.38 2gqeA13 THR 6 HB -0.06 -0.05 -0.11 -0.04 4.32 4.06 2gqeA13 THR 6 HG23 -0.04 -0.04 0.04 -0.04 1.22 1.14 2gqeA13 TRP 7 H -0.22 0.66 0.26 -0.55 7.97 8.12 2gqeA13 TRP 7 HA 0.00 0.17 1.00 -0.75 4.62 5.04 2gqeA13 TRP 7 HB2 -0.00 0.06 -0.03 -0.04 3.23 3.22 2gqeA13 TRP 7 HB3 0.00 0.03 -0.05 -0.04 3.23 3.17 2gqeA13 TRP 7 HD1 -0.00 -0.14 -0.21 -0.04 7.22 6.83 2gqeA13 TRP 7 HE1 -0.01 0.46 -0.29 -0.04 10.20 10.33 2gqeA13 TRP 7 HE3 -0.00 0.09 -0.32 -0.04 7.59 7.32 2gqeA13 TRP 7 HZ2 -0.01 0.05 -0.37 -0.04 7.44 7.07 2gqeA13 TRP 7 HZ3 -0.00 -0.08 -0.23 -0.04 7.13 6.77 2gqeA13 TRP 7 HH2 -0.00 -0.12 -0.54 -0.04 7.19 6.48 2gqeA13 ASP 8 H 0.14 0.19 0.16 -0.55 8.40 8.33 2gqeA13 ASP 8 HA -0.13 0.12 0.73 -0.75 4.63 4.59 2gqeA13 ASP 8 HB2 0.03 0.08 0.03 -0.04 2.71 2.81 2gqeA13 ASP 8 HB3 -0.02 -0.04 -0.04 -0.04 2.70 2.56 2gqeA13 CYS 9 H -0.07 0.24 0.18 -0.55 8.50 8.30 2gqeA13 CYS 9 HA 0.16 0.18 0.46 -0.75 4.58 4.62 2gqeA13 CYS 9 HB2 -0.06 0.29 0.24 -0.04 2.97 3.41 2gqeA13 CYS 9 HB3 -0.00 -0.23 0.15 -0.04 2.97 2.84 2gqeA13 ASP 10 H 0.08 0.02 0.21 -0.55 8.40 8.17 2gqeA13 ASP 10 HA 0.03 0.27 0.83 -0.75 4.63 5.01 2gqeA13 ASP 10 HB2 0.05 0.01 0.01 -0.04 2.71 2.73 2gqeA13 ASP 10 HB3 0.04 0.06 0.13 -0.04 2.70 2.88 2gqeA13 THR 11 H 0.04 -0.27 0.16 -0.55 8.28 7.66 2gqeA13 THR 11 HA 0.02 0.34 0.96 -0.75 4.39 4.96 2gqeA13 THR 11 HB 0.03 -0.15 0.13 -0.04 4.32 4.30 2gqeA13 THR 11 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 2gqeA13 CYS 12 H 0.02 -0.10 0.15 -0.55 8.50 8.01 2gqeA13 CYS 12 HA 0.00 0.30 0.72 -0.75 4.58 4.85 2gqeA13 CYS 12 HB2 -0.01 0.13 0.03 -0.04 2.97 3.08 2gqeA13 CYS 12 HB3 0.01 -0.04 0.03 -0.04 2.97 2.92 2gqeA13 LEU 13 H 0.00 -0.24 -0.25 -0.55 8.37 7.34 2gqeA13 LEU 13 HA -0.01 0.05 0.16 -0.75 4.35 3.79 2gqeA13 LEU 13 HB2 -0.02 0.19 0.23 -0.04 1.64 2.01 2gqeA13 LEU 13 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 2gqeA13 LEU 13 HG -0.00 -0.10 -0.86 -0.04 1.64 0.64 2gqeA13 LEU 13 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 2gqeA13 LEU 13 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.62 2gqeA13 VAL 14 H -0.06 -0.04 0.13 -0.55 8.24 7.73 2gqeA13 VAL 14 HA -0.09 0.19 0.62 -0.75 4.13 4.10 2gqeA13 VAL 14 HB -0.10 -0.24 -0.08 -0.04 2.12 1.66 2gqeA13 VAL 14 HG13 -0.14 0.04 -0.13 -0.04 0.97 0.70 2gqeA13 VAL 14 HG23 -0.05 0.05 -0.32 -0.04 0.95 0.58 2gqeA13 GLN 15 H -0.14 0.19 0.14 -0.55 8.47 8.12 2gqeA13 GLN 15 HA -0.29 0.20 0.70 -0.75 4.36 4.22 2gqeA13 GLN 15 HB2 -0.14 0.01 0.06 -0.04 2.15 2.04 2gqeA13 GLN 15 HB3 -0.17 0.05 -0.06 -0.04 2.02 1.79 2gqeA13 GLN 15 HG2 -0.08 0.00 -0.12 -0.04 2.40 2.15 2gqeA13 GLN 15 HG3 -0.09 -0.07 -0.03 -0.04 2.39 2.17 2gqeA13 GLN 15 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.82 2gqeA13 GLN 15 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 2gqeA13 ASN 16 H -0.70 0.56 0.32 -0.55 8.53 8.16 2gqeA13 ASN 16 HA -0.37 0.12 0.80 -0.75 4.76 4.54 2gqeA13 ASN 16 HB2 -1.88 0.09 -0.07 -0.04 2.88 0.98 2gqeA13 ASN 16 HB3 -0.46 0.01 0.11 -0.04 2.79 2.41 2gqeA13 ASN 16 HD21 -1.50 0.43 0.14 -0.04 7.03 6.05 2gqeA13 ASN 16 HD22 -0.66 0.08 -0.05 -0.04 7.74 7.07 2gqeA13 LYS 17 H -0.14 0.12 0.16 -0.55 8.42 8.01 2gqeA13 LYS 17 HA 0.00 0.22 0.54 -0.75 4.32 4.32 2gqeA13 LYS 17 HB2 0.03 0.08 0.12 -0.04 1.87 2.07 2gqeA13 LYS 17 HB3 -0.04 0.05 0.15 -0.04 1.79 1.91 2gqeA13 LYS 17 HG2 0.04 0.02 0.07 -0.04 1.46 1.56 2gqeA13 LYS 17 HG3 0.13 -0.32 -0.23 -0.04 1.46 1.00 2gqeA13 LYS 17 HD2 0.05 0.06 -0.14 -0.04 1.69 1.61 2gqeA13 LYS 17 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 2gqeA13 LYS 17 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2gqeA13 LYS 17 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2gqeA13 PRO 18 HA 0.39 0.13 0.36 -0.51 4.44 4.81 2gqeA13 PRO 18 HB2 0.10 0.08 -0.02 -0.04 2.28 2.39 2gqeA13 PRO 18 HB3 0.19 -0.02 -0.01 -0.04 2.02 2.15 2gqeA13 PRO 18 HG2 0.09 0.05 -0.06 -0.04 2.03 2.07 2gqeA13 PRO 18 HG3 0.11 -0.04 -0.13 -0.04 2.03 1.92 2gqeA13 PRO 18 HD2 0.09 0.07 0.18 -0.04 3.68 3.98 2gqeA13 PRO 18 HD3 0.13 0.27 -0.18 -0.04 3.65 3.83 2gqeA13 GLU 19 H 0.14 -0.01 -0.50 -0.55 8.60 7.68 2gqeA13 GLU 19 HA 0.06 0.18 0.58 -0.75 4.29 4.36 2gqeA13 GLU 19 HB2 0.06 -0.01 -0.07 -0.04 2.09 2.03 2gqeA13 GLU 19 HB3 0.05 0.03 0.08 -0.04 1.99 2.10 2gqeA13 GLU 19 HG2 0.06 0.01 -0.11 -0.04 2.34 2.26 2gqeA13 GLU 19 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 2gqeA13 ALA 20 H 0.24 0.22 -0.43 -0.55 8.40 7.88 2gqeA13 ALA 20 HA 0.11 0.11 0.60 -0.75 4.34 4.40 2gqeA13 ALA 20 HB3 0.25 -0.00 0.09 -0.04 1.41 1.70 2gqeA13 ILE 21 H 0.12 0.05 0.18 -0.55 8.25 8.05 2gqeA13 ILE 21 HA -0.01 0.28 0.88 -0.75 4.18 4.57 2gqeA13 ILE 21 HB 0.04 -0.04 0.07 -0.04 1.89 1.91 2gqeA13 ILE 21 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 2gqeA13 ILE 21 HG13 -0.01 0.12 -0.09 -0.04 1.21 1.19 2gqeA13 ILE 21 HG23 -0.00 0.00 -0.00 -0.04 0.93 0.89 2gqeA13 ILE 21 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 2gqeA13 LYS 22 H 0.21 0.03 0.15 -0.55 8.42 8.25 2gqeA13 LYS 22 HA 0.25 0.16 0.74 -0.75 4.32 4.72 2gqeA13 LYS 22 HB2 0.12 -0.10 -0.18 -0.04 1.87 1.68 2gqeA13 LYS 22 HB3 0.08 0.05 -0.16 -0.04 1.79 1.72 2gqeA13 LYS 22 HG2 0.06 0.05 -0.12 -0.04 1.46 1.40 2gqeA13 LYS 22 HG3 0.09 -0.20 -0.06 -0.04 1.46 1.24 2gqeA13 LYS 22 HD2 0.09 0.04 -0.39 -0.04 1.69 1.39 2gqeA13 LYS 22 HD3 0.06 -0.06 -0.07 -0.04 1.68 1.57 2gqeA13 LYS 22 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2gqeA13 LYS 22 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2gqeA13 CYS 23 H 0.25 0.48 0.17 -0.55 8.50 8.86 2gqeA13 CYS 23 HA -0.10 0.18 0.42 -0.75 4.58 4.32 2gqeA13 CYS 23 HB2 0.14 0.16 0.20 -0.04 2.97 3.43 2gqeA13 CYS 23 HB3 0.03 -0.44 0.18 -0.04 2.97 2.70 2gqeA13 VAL 24 H -0.14 0.20 0.13 -0.55 8.24 7.88 2gqeA13 VAL 24 HA -0.02 0.26 0.79 -0.75 4.13 4.42 2gqeA13 VAL 24 HB -0.07 0.02 0.10 -0.04 2.12 2.12 2gqeA13 VAL 24 HG13 -0.12 0.02 -0.01 -0.04 0.97 0.81 2gqeA13 VAL 24 HG23 -0.04 0.02 0.14 -0.04 0.95 1.03 2gqeA13 ALA 25 H -0.04 -0.29 -0.23 -0.55 8.40 7.30 2gqeA13 ALA 25 HA -0.03 0.31 0.85 -0.75 4.34 4.73 2gqeA13 ALA 25 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 2gqeA13 CYS 26 H -0.01 -0.18 0.09 -0.55 8.50 7.85 2gqeA13 CYS 26 HA 0.00 0.34 0.85 -0.75 4.58 5.02 2gqeA13 CYS 26 HB2 0.01 0.12 0.06 -0.04 2.97 3.13 2gqeA13 CYS 26 HB3 0.00 0.01 -0.02 -0.04 2.97 2.92 2gqeA13 GLU 27 H 0.02 -0.25 -0.12 -0.55 8.60 7.71 2gqeA13 GLU 27 HA 0.05 0.28 0.27 -0.75 4.29 4.14 2gqeA13 GLU 27 HB2 0.03 0.21 0.26 -0.04 2.09 2.54 2gqeA13 GLU 27 HB3 0.03 0.00 0.11 -0.04 1.99 2.09 2gqeA13 GLU 27 HG2 0.02 0.02 -0.16 -0.04 2.34 2.17 2gqeA13 GLU 27 HG3 0.02 -0.04 -0.36 -0.04 2.34 1.92 2gqeA13 THR 28 H 0.09 -0.21 -0.01 -0.55 8.28 7.60 2gqeA13 THR 28 HA 0.06 0.26 0.48 -0.75 4.39 4.44 2gqeA13 THR 28 HB 0.13 -0.23 0.09 -0.04 4.32 4.27 2gqeA13 THR 28 HG23 0.18 0.04 -0.30 -0.04 1.22 1.10 2gqeA13 PRO 29 HA 0.02 0.10 0.52 -0.51 4.44 4.58 2gqeA13 PRO 29 HB2 -0.02 0.13 0.07 -0.04 2.28 2.42 2gqeA13 PRO 29 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2gqeA13 PRO 29 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 2gqeA13 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA13 PRO 29 HD2 0.05 -0.02 0.19 -0.04 3.68 3.86 2gqeA13 PRO 29 HD3 0.03 0.21 0.23 -0.04 3.65 4.08 2gqeA13 LYS 30 H -0.03 0.46 0.44 -0.55 8.42 8.74 2gqeA13 LYS 30 HA -0.64 -0.11 0.19 -0.75 4.32 3.00 2gqeA13 LYS 30 HB2 -0.43 -0.19 -0.43 -0.04 1.87 0.77 2gqeA13 LYS 30 HB3 -0.24 0.12 0.08 -0.04 1.79 1.71 2gqeA13 LYS 30 HG2 -0.59 0.10 -0.32 -0.04 1.46 0.61 2gqeA13 LYS 30 HG3 -1.49 -0.12 -0.12 -0.04 1.46 -0.32 2gqeA13 LYS 30 HD2 -0.22 0.02 0.04 -0.04 1.69 1.48 2gqeA13 LYS 30 HD3 -0.28 -0.01 -0.09 -0.04 1.68 1.26 2gqeA13 LYS 30 HE2 -0.42 -0.14 -0.03 -0.04 2.99 2.36 2gqeA13 LYS 30 HE3 -0.44 -0.10 -0.10 -0.04 2.99 2.31 2gqeA13 PRO 31 HA -0.13 0.14 0.26 -0.51 4.44 4.19 2gqeA13 PRO 31 HB2 -0.13 0.02 0.06 -0.04 2.28 2.18 2gqeA13 PRO 31 HB3 -0.10 0.02 0.05 -0.04 2.02 1.94 2gqeA13 PRO 31 HG2 -0.38 0.04 0.02 -0.04 2.03 1.67 2gqeA13 PRO 31 HG3 -0.17 0.01 0.01 -0.04 2.03 1.85 2gqeA13 PRO 31 HD2 -1.23 0.09 0.06 -0.04 3.68 2.55 2gqeA13 PRO 31 HD3 -0.40 0.08 0.05 -0.04 3.65 3.33