============================================================================= 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 -12.153 -5.571 -2.420 -99.200 -91.000 TRP 8 1.040 -1.708 -2.697 2.426 -99.200 -91.000 TRP6 8 1.020 0.583 -2.370 1.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA4 GLY 0 HA2 -0.06 -0.03 0.17 -0.51 4.01 3.59 2gqeA4 GLY 0 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2gqeA4 HIS 1 H 0.05 0.14 -0.01 -0.55 8.41 8.04 2gqeA4 HIS 1 HA 0.01 0.22 0.86 -0.75 4.63 4.97 2gqeA4 HIS 1 HB2 0.01 -0.02 0.10 -0.04 3.26 3.32 2gqeA4 HIS 1 HB3 0.02 0.07 0.19 -0.04 3.20 3.43 2gqeA4 HIS 1 HD2 0.00 0.20 -0.21 -0.04 6.97 6.91 2gqeA4 HIS 1 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2gqeA4 MET 2 H 0.07 0.26 -0.43 -0.55 8.47 7.82 2gqeA4 MET 2 HA 0.04 0.04 0.25 -0.75 4.52 4.09 2gqeA4 MET 2 HB2 0.02 -0.01 -0.05 -0.04 2.15 2.07 2gqeA4 MET 2 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 2gqeA4 MET 2 HG2 0.02 0.09 -0.03 -0.04 2.63 2.66 2gqeA4 MET 2 HG3 0.02 -0.10 -0.02 -0.04 2.56 2.42 2gqeA4 MET 2 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 2gqeA4 VAL 3 H 0.04 0.01 -0.65 -0.55 8.24 7.09 2gqeA4 VAL 3 HA 0.04 -0.02 0.38 -0.75 4.13 3.78 2gqeA4 VAL 3 HB 0.07 -0.17 -0.02 -0.04 2.12 1.96 2gqeA4 VAL 3 HG13 -0.01 0.03 0.00 -0.04 0.97 0.95 2gqeA4 VAL 3 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 2gqeA4 ILE 4 H 0.05 0.13 0.28 -0.55 8.25 8.16 2gqeA4 ILE 4 HA 0.03 0.12 0.39 -0.75 4.18 3.97 2gqeA4 ILE 4 HB 0.04 -0.03 0.17 -0.04 1.89 2.03 2gqeA4 ILE 4 HG12 0.03 0.01 0.12 -0.04 1.49 1.60 2gqeA4 ILE 4 HG13 0.03 0.07 0.16 -0.04 1.21 1.43 2gqeA4 ILE 4 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.89 2gqeA4 ILE 4 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 2gqeA4 GLY 5 H 0.05 -0.17 -0.76 -0.55 8.43 7.01 2gqeA4 GLY 5 HA2 0.01 0.05 0.25 -0.51 4.01 3.82 2gqeA4 GLY 5 HA3 0.02 0.19 0.83 -0.51 4.01 4.54 2gqeA4 THR 6 H 0.08 0.01 0.05 -0.55 8.28 7.87 2gqeA4 THR 6 HA 0.08 0.12 0.47 -0.75 4.39 4.31 2gqeA4 THR 6 HB -0.08 -0.07 -0.14 -0.04 4.32 3.99 2gqeA4 THR 6 HG23 -0.06 -0.04 0.02 -0.04 1.22 1.11 2gqeA4 TRP 7 H -0.27 0.67 0.26 -0.55 7.97 8.08 2gqeA4 TRP 7 HA -0.01 0.16 1.00 -0.75 4.62 5.02 2gqeA4 TRP 7 HB2 -0.01 0.08 -0.02 -0.04 3.23 3.25 2gqeA4 TRP 7 HB3 -0.01 0.00 -0.05 -0.04 3.23 3.13 2gqeA4 TRP 7 HD1 -0.02 -0.15 -0.21 -0.04 7.22 6.79 2gqeA4 TRP 7 HE1 -0.02 0.43 -0.25 -0.04 10.20 10.32 2gqeA4 TRP 7 HE3 -0.01 0.12 -0.33 -0.04 7.59 7.34 2gqeA4 TRP 7 HZ2 -0.01 0.08 -0.36 -0.04 7.44 7.11 2gqeA4 TRP 7 HZ3 -0.00 -0.09 -0.23 -0.04 7.13 6.77 2gqeA4 TRP 7 HH2 -0.01 -0.14 -0.64 -0.04 7.19 6.37 2gqeA4 ASP 8 H 0.14 0.18 0.15 -0.55 8.40 8.32 2gqeA4 ASP 8 HA -0.13 0.13 0.72 -0.75 4.63 4.59 2gqeA4 ASP 8 HB2 0.03 0.09 0.01 -0.04 2.71 2.80 2gqeA4 ASP 8 HB3 -0.02 -0.05 -0.03 -0.04 2.70 2.56 2gqeA4 CYS 9 H -0.06 0.17 0.19 -0.55 8.50 8.25 2gqeA4 CYS 9 HA 0.17 0.20 0.51 -0.75 4.58 4.70 2gqeA4 CYS 9 HB2 -0.04 0.29 0.24 -0.04 2.97 3.41 2gqeA4 CYS 9 HB3 0.00 -0.23 0.16 -0.04 2.97 2.85 2gqeA4 ASP 10 H 0.08 0.05 0.21 -0.55 8.40 8.19 2gqeA4 ASP 10 HA 0.04 0.27 0.84 -0.75 4.63 5.02 2gqeA4 ASP 10 HB2 0.04 0.06 0.13 -0.04 2.71 2.89 2gqeA4 ASP 10 HB3 0.06 0.05 -0.08 -0.04 2.70 2.69 2gqeA4 THR 11 H 0.04 -0.27 0.15 -0.55 8.28 7.65 2gqeA4 THR 11 HA 0.02 0.34 0.96 -0.75 4.39 4.96 2gqeA4 THR 11 HB 0.04 -0.16 0.13 -0.04 4.32 4.28 2gqeA4 THR 11 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 2gqeA4 CYS 12 H 0.02 -0.11 0.14 -0.55 8.50 8.01 2gqeA4 CYS 12 HA 0.00 0.31 0.74 -0.75 4.58 4.87 2gqeA4 CYS 12 HB2 -0.00 0.13 0.03 -0.04 2.97 3.09 2gqeA4 CYS 12 HB3 0.01 -0.04 0.02 -0.04 2.97 2.92 2gqeA4 LEU 13 H 0.01 -0.23 -0.24 -0.55 8.37 7.35 2gqeA4 LEU 13 HA -0.01 0.05 0.17 -0.75 4.35 3.82 2gqeA4 LEU 13 HB2 -0.01 0.22 -0.38 -0.04 1.64 1.43 2gqeA4 LEU 13 HB3 -0.02 0.00 0.10 -0.04 1.64 1.69 2gqeA4 LEU 13 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 2gqeA4 LEU 13 HD13 0.00 -0.01 -0.36 -0.04 0.93 0.52 2gqeA4 LEU 13 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 2gqeA4 VAL 14 H -0.05 -0.04 0.14 -0.55 8.24 7.74 2gqeA4 VAL 14 HA -0.08 0.19 0.62 -0.75 4.13 4.11 2gqeA4 VAL 14 HB -0.10 -0.23 -0.09 -0.04 2.12 1.66 2gqeA4 VAL 14 HG13 -0.13 0.05 -0.13 -0.04 0.97 0.71 2gqeA4 VAL 14 HG23 -0.05 0.05 -0.31 -0.04 0.95 0.60 2gqeA4 GLN 15 H -0.13 0.19 0.14 -0.55 8.47 8.12 2gqeA4 GLN 15 HA -0.29 0.21 0.71 -0.75 4.36 4.23 2gqeA4 GLN 15 HB2 -0.14 0.01 0.04 -0.04 2.15 2.02 2gqeA4 GLN 15 HB3 -0.17 0.05 -0.07 -0.04 2.02 1.79 2gqeA4 GLN 15 HG2 -0.07 0.06 -0.07 -0.04 2.40 2.27 2gqeA4 GLN 15 HG3 -0.09 -0.04 -0.12 -0.04 2.39 2.10 2gqeA4 GLN 15 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.89 2gqeA4 GLN 15 HE22 -0.05 0.04 0.01 -0.04 7.69 7.65 2gqeA4 ASN 16 H -0.72 0.56 0.31 -0.55 8.53 8.14 2gqeA4 ASN 16 HA -0.37 0.11 0.79 -0.75 4.76 4.53 2gqeA4 ASN 16 HB2 -1.93 0.09 -0.06 -0.04 2.88 0.95 2gqeA4 ASN 16 HB3 -0.46 0.01 0.12 -0.04 2.79 2.41 2gqeA4 ASN 16 HD21 -1.48 0.44 0.12 -0.04 7.03 6.08 2gqeA4 ASN 16 HD22 -0.65 0.09 -0.09 -0.04 7.74 7.05 2gqeA4 LYS 17 H -0.14 0.11 0.17 -0.55 8.42 8.00 2gqeA4 LYS 17 HA -0.02 0.23 0.53 -0.75 4.32 4.31 2gqeA4 LYS 17 HB2 0.02 0.10 0.15 -0.04 1.87 2.09 2gqeA4 LYS 17 HB3 -0.02 0.03 0.17 -0.04 1.79 1.93 2gqeA4 LYS 17 HG2 0.04 0.02 0.07 -0.04 1.46 1.55 2gqeA4 LYS 17 HG3 0.11 -0.32 -0.22 -0.04 1.46 0.98 2gqeA4 LYS 17 HD2 0.04 0.05 -0.15 -0.04 1.69 1.59 2gqeA4 LYS 17 HD3 0.02 0.06 -0.00 -0.04 1.68 1.71 2gqeA4 LYS 17 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2gqeA4 LYS 17 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2gqeA4 PRO 18 HA 0.37 0.12 0.37 -0.51 4.44 4.79 2gqeA4 PRO 18 HB2 -0.04 0.09 -0.00 -0.04 2.28 2.29 2gqeA4 PRO 18 HB3 0.13 -0.09 -0.01 -0.04 2.02 2.01 2gqeA4 PRO 18 HG2 -0.04 0.06 -0.02 -0.04 2.03 1.99 2gqeA4 PRO 18 HG3 0.01 -0.00 -0.12 -0.04 2.03 1.88 2gqeA4 PRO 18 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2gqeA4 PRO 18 HD3 0.08 0.26 -0.19 -0.04 3.65 3.77 2gqeA4 GLU 19 H 0.09 -0.01 -0.49 -0.55 8.60 7.64 2gqeA4 GLU 19 HA 0.01 0.19 0.59 -0.75 4.29 4.33 2gqeA4 GLU 19 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2gqeA4 GLU 19 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 2gqeA4 GLU 19 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 2gqeA4 GLU 19 HG3 0.04 -0.01 -0.20 -0.04 2.34 2.12 2gqeA4 ALA 20 H 0.22 0.23 -0.41 -0.55 8.40 7.89 2gqeA4 ALA 20 HA 0.10 0.11 0.62 -0.75 4.34 4.41 2gqeA4 ALA 20 HB3 0.24 -0.00 0.08 -0.04 1.41 1.69 2gqeA4 ILE 21 H 0.12 0.04 0.18 -0.55 8.25 8.03 2gqeA4 ILE 21 HA -0.02 0.27 0.88 -0.75 4.18 4.56 2gqeA4 ILE 21 HB 0.04 -0.03 0.05 -0.04 1.89 1.90 2gqeA4 ILE 21 HG12 0.01 -0.00 -0.02 -0.04 1.49 1.43 2gqeA4 ILE 21 HG13 0.01 0.13 -0.20 -0.04 1.21 1.11 2gqeA4 ILE 21 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.90 2gqeA4 ILE 21 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 2gqeA4 LYS 22 H 0.20 0.01 0.15 -0.55 8.42 8.22 2gqeA4 LYS 22 HA 0.23 0.18 0.83 -0.75 4.32 4.81 2gqeA4 LYS 22 HB2 0.12 -0.11 -0.17 -0.04 1.87 1.67 2gqeA4 LYS 22 HB3 0.08 0.02 -0.23 -0.04 1.79 1.62 2gqeA4 LYS 22 HG2 0.08 -0.15 -0.06 -0.04 1.46 1.29 2gqeA4 LYS 22 HG3 0.09 0.15 -0.17 -0.04 1.46 1.49 2gqeA4 LYS 22 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 2gqeA4 LYS 22 HD3 0.05 0.06 -0.12 -0.04 1.68 1.63 2gqeA4 LYS 22 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 2gqeA4 LYS 22 HE3 0.04 0.02 -0.16 -0.04 2.99 2.85 2gqeA4 CYS 23 H 0.25 0.40 0.22 -0.55 8.50 8.82 2gqeA4 CYS 23 HA -0.06 0.20 0.47 -0.75 4.58 4.44 2gqeA4 CYS 23 HB2 0.16 0.17 0.20 -0.04 2.97 3.45 2gqeA4 CYS 23 HB3 0.05 -0.41 0.19 -0.04 2.97 2.75 2gqeA4 VAL 24 H -0.13 0.21 0.13 -0.55 8.24 7.90 2gqeA4 VAL 24 HA -0.01 0.26 0.81 -0.75 4.13 4.44 2gqeA4 VAL 24 HB -0.06 0.02 0.08 -0.04 2.12 2.12 2gqeA4 VAL 24 HG13 -0.12 0.02 -0.00 -0.04 0.97 0.82 2gqeA4 VAL 24 HG23 -0.03 0.02 0.14 -0.04 0.95 1.04 2gqeA4 ALA 25 H -0.03 -0.29 -0.19 -0.55 8.40 7.34 2gqeA4 ALA 25 HA -0.02 0.31 0.86 -0.75 4.34 4.74 2gqeA4 ALA 25 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 2gqeA4 CYS 26 H -0.00 -0.19 0.09 -0.55 8.50 7.86 2gqeA4 CYS 26 HA 0.01 0.34 0.84 -0.75 4.58 5.02 2gqeA4 CYS 26 HB2 0.02 0.12 0.05 -0.04 2.97 3.12 2gqeA4 CYS 26 HB3 0.01 0.00 -0.03 -0.04 2.97 2.91 2gqeA4 GLU 27 H 0.03 -0.26 -0.12 -0.55 8.60 7.70 2gqeA4 GLU 27 HA 0.06 0.26 0.29 -0.75 4.29 4.13 2gqeA4 GLU 27 HB2 0.03 0.21 0.27 -0.04 2.09 2.56 2gqeA4 GLU 27 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 2gqeA4 GLU 27 HG2 0.02 0.03 -0.18 -0.04 2.34 2.17 2gqeA4 GLU 27 HG3 0.02 -0.21 -0.81 -0.04 2.34 1.30 2gqeA4 THR 28 H 0.10 -0.18 0.06 -0.55 8.28 7.70 2gqeA4 THR 28 HA 0.06 0.31 0.64 -0.75 4.39 4.65 2gqeA4 THR 28 HB 0.12 -0.23 0.07 -0.04 4.32 4.25 2gqeA4 THR 28 HG23 0.16 0.04 -0.28 -0.04 1.22 1.10 2gqeA4 PRO 29 HA 0.02 0.09 0.52 -0.51 4.44 4.55 2gqeA4 PRO 29 HB2 -0.02 0.11 0.03 -0.04 2.28 2.36 2gqeA4 PRO 29 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2gqeA4 PRO 29 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 2gqeA4 PRO 29 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2gqeA4 PRO 29 HD2 0.04 0.01 0.20 -0.04 3.68 3.89 2gqeA4 PRO 29 HD3 0.03 0.22 0.23 -0.04 3.65 4.10 2gqeA4 LYS 30 H -0.07 0.54 0.45 -0.55 8.42 8.79 2gqeA4 LYS 30 HA -0.55 -0.03 0.27 -0.75 4.32 3.26 2gqeA4 LYS 30 HB2 -0.76 -0.12 -0.29 -0.04 1.87 0.67 2gqeA4 LYS 30 HB3 -0.32 0.15 0.09 -0.04 1.79 1.67 2gqeA4 LYS 30 HG2 -0.63 -0.05 -0.27 -0.04 1.46 0.47 2gqeA4 LYS 30 HG3 -1.77 -0.07 -0.11 -0.04 1.46 -0.52 2gqeA4 LYS 30 HD2 -0.30 0.01 -0.02 -0.04 1.69 1.35 2gqeA4 LYS 30 HD3 -0.38 -0.05 -0.09 -0.04 1.68 1.13 2gqeA4 LYS 30 HE2 -0.83 -0.16 -0.07 -0.04 2.99 1.89 2gqeA4 LYS 30 HE3 -0.28 0.02 -0.19 -0.04 2.99 2.50 2gqeA4 PRO 31 HA -0.12 0.13 0.24 -0.51 4.44 4.18 2gqeA4 PRO 31 HB2 -0.11 0.02 0.06 -0.04 2.28 2.21 2gqeA4 PRO 31 HB3 -0.09 0.02 0.06 -0.04 2.02 1.97 2gqeA4 PRO 31 HG2 -0.28 0.03 0.03 -0.04 2.03 1.77 2gqeA4 PRO 31 HG3 -0.12 0.01 0.03 -0.04 2.03 1.92 2gqeA4 PRO 31 HD2 -0.86 0.07 0.09 -0.04 3.68 2.94 2gqeA4 PRO 31 HD3 -0.26 0.11 0.10 -0.04 3.65 3.56