============================================================================= 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 -22.838 1.040 6.372 -99.200 -91.000 TRP 8 1.040 -1.544 -2.774 2.336 -99.200 -91.000 TRP6 8 1.020 0.729 -2.395 1.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA12 GLY 0 HA2 -0.04 -0.10 0.19 -0.51 4.01 3.56 2gqeA12 GLY 0 HA3 -0.03 -0.07 0.11 -0.51 4.01 3.51 2gqeA12 HIS 1 H -0.12 0.04 0.08 -0.55 8.41 7.86 2gqeA12 HIS 1 HA 0.01 0.03 0.36 -0.75 4.63 4.27 2gqeA12 HIS 1 HB2 0.00 -0.12 0.14 -0.04 3.26 3.25 2gqeA12 HIS 1 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 2gqeA12 HIS 1 HD2 0.00 0.03 0.04 -0.04 6.97 7.01 2gqeA12 HIS 1 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 2gqeA12 MET 2 H 0.09 -0.06 -0.17 -0.55 8.47 7.79 2gqeA12 MET 2 HA 0.05 0.03 0.36 -0.75 4.52 4.20 2gqeA12 MET 2 HB2 0.03 -0.04 0.07 -0.04 2.15 2.17 2gqeA12 MET 2 HB3 0.04 -0.03 0.06 -0.04 2.03 2.05 2gqeA12 MET 2 HG2 0.02 -0.02 -0.47 -0.04 2.63 2.12 2gqeA12 MET 2 HG3 0.01 -0.01 -0.12 -0.04 2.56 2.41 2gqeA12 MET 2 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 2gqeA12 VAL 3 H 0.03 0.08 0.11 -0.55 8.24 7.91 2gqeA12 VAL 3 HA 0.03 0.32 0.94 -0.75 4.13 4.66 2gqeA12 VAL 3 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 2gqeA12 VAL 3 HG13 0.03 0.07 -0.05 -0.04 0.97 0.98 2gqeA12 VAL 3 HG23 0.03 -0.04 0.19 -0.04 0.95 1.09 2gqeA12 ILE 4 H 0.03 0.38 -0.02 -0.55 8.25 8.08 2gqeA12 ILE 4 HA 0.02 0.09 0.72 -0.75 4.18 4.26 2gqeA12 ILE 4 HB 0.02 0.03 0.21 -0.04 1.89 2.11 2gqeA12 ILE 4 HG12 0.02 0.07 -0.02 -0.04 1.49 1.52 2gqeA12 ILE 4 HG13 0.02 0.03 0.05 -0.04 1.21 1.26 2gqeA12 ILE 4 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2gqeA12 ILE 4 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 2gqeA12 GLY 5 H 0.05 0.24 -0.43 -0.55 8.43 7.75 2gqeA12 GLY 5 HA2 0.07 0.23 0.75 -0.51 4.01 4.55 2gqeA12 GLY 5 HA3 0.08 -0.01 0.25 -0.51 4.01 3.81 2gqeA12 THR 6 H 0.05 -0.02 -0.00 -0.55 8.28 7.77 2gqeA12 THR 6 HA 0.08 0.01 0.54 -0.75 4.39 4.26 2gqeA12 THR 6 HB -0.11 0.00 -0.09 -0.04 4.32 4.08 2gqeA12 THR 6 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.06 2gqeA12 TRP 7 H -0.20 0.34 0.23 -0.55 7.97 7.80 2gqeA12 TRP 7 HA 0.00 0.20 0.91 -0.75 4.62 4.98 2gqeA12 TRP 7 HB2 0.00 0.01 -0.06 -0.04 3.23 3.14 2gqeA12 TRP 7 HB3 0.00 0.10 0.03 -0.04 3.23 3.32 2gqeA12 TRP 7 HD1 0.00 -0.00 -0.22 -0.04 7.22 6.96 2gqeA12 TRP 7 HE1 0.00 0.38 -0.22 -0.04 10.20 10.32 2gqeA12 TRP 7 HE3 0.00 0.07 -0.32 -0.04 7.59 7.30 2gqeA12 TRP 7 HZ2 0.00 0.02 -0.41 -0.04 7.44 7.01 2gqeA12 TRP 7 HZ3 0.00 -0.09 -0.20 -0.04 7.13 6.80 2gqeA12 TRP 7 HH2 0.00 -0.15 -0.42 -0.04 7.19 6.57 2gqeA12 ASP 8 H 0.15 0.22 0.16 -0.55 8.40 8.38 2gqeA12 ASP 8 HA -0.09 0.06 0.77 -0.75 4.63 4.62 2gqeA12 ASP 8 HB2 0.04 0.08 0.04 -0.04 2.71 2.83 2gqeA12 ASP 8 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.55 2gqeA12 CYS 9 H -0.06 0.39 0.15 -0.55 8.50 8.43 2gqeA12 CYS 9 HA 0.18 0.15 0.39 -0.75 4.58 4.54 2gqeA12 CYS 9 HB2 -0.03 0.32 0.28 -0.04 2.97 3.50 2gqeA12 CYS 9 HB3 0.01 -0.28 0.15 -0.04 2.97 2.81 2gqeA12 ASP 10 H 0.08 0.03 0.20 -0.55 8.40 8.17 2gqeA12 ASP 10 HA 0.04 0.27 0.81 -0.75 4.63 5.00 2gqeA12 ASP 10 HB2 0.06 0.06 -0.08 -0.04 2.71 2.72 2gqeA12 ASP 10 HB3 0.05 0.00 0.02 -0.04 2.70 2.73 2gqeA12 THR 11 H 0.04 -0.26 0.12 -0.55 8.28 7.63 2gqeA12 THR 11 HA 0.02 0.34 0.95 -0.75 4.39 4.94 2gqeA12 THR 11 HB 0.04 -0.17 0.14 -0.04 4.32 4.29 2gqeA12 THR 11 HG23 0.02 0.03 -0.15 -0.04 1.22 1.09 2gqeA12 CYS 12 H 0.02 -0.06 0.15 -0.55 8.50 8.07 2gqeA12 CYS 12 HA 0.01 0.27 0.61 -0.75 4.58 4.71 2gqeA12 CYS 12 HB2 -0.00 0.13 0.02 -0.04 2.97 3.08 2gqeA12 CYS 12 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 2gqeA12 LEU 13 H 0.01 -0.25 -0.22 -0.55 8.37 7.36 2gqeA12 LEU 13 HA -0.00 0.06 0.13 -0.75 4.35 3.78 2gqeA12 LEU 13 HB2 -0.01 0.20 0.36 -0.04 1.64 2.14 2gqeA12 LEU 13 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 2gqeA12 LEU 13 HG 0.00 0.05 -0.91 -0.04 1.64 0.74 2gqeA12 LEU 13 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2gqeA12 LEU 13 HD23 0.01 0.02 -0.34 -0.04 0.89 0.53 2gqeA12 VAL 14 H -0.04 -0.01 0.10 -0.55 8.24 7.74 2gqeA12 VAL 14 HA -0.07 0.21 0.69 -0.75 4.13 4.20 2gqeA12 VAL 14 HB -0.09 -0.24 -0.03 -0.04 2.12 1.72 2gqeA12 VAL 14 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.72 2gqeA12 VAL 14 HG23 -0.04 0.03 -0.44 -0.04 0.95 0.46 2gqeA12 GLN 15 H -0.12 0.18 0.13 -0.55 8.47 8.12 2gqeA12 GLN 15 HA -0.25 0.21 0.71 -0.75 4.36 4.28 2gqeA12 GLN 15 HB2 -0.12 -0.01 0.06 -0.04 2.15 2.04 2gqeA12 GLN 15 HB3 -0.15 0.06 -0.08 -0.04 2.02 1.81 2gqeA12 GLN 15 HG2 -0.06 0.05 -0.07 -0.04 2.40 2.28 2gqeA12 GLN 15 HG3 -0.07 0.03 -0.13 -0.04 2.39 2.18 2gqeA12 GLN 15 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 2gqeA12 GLN 15 HE22 -0.04 0.05 -0.05 -0.04 7.69 7.61 2gqeA12 ASN 16 H -0.59 0.60 0.27 -0.55 8.53 8.26 2gqeA12 ASN 16 HA -0.35 0.11 0.73 -0.75 4.76 4.50 2gqeA12 ASN 16 HB2 -1.91 0.09 -0.09 -0.04 2.88 0.93 2gqeA12 ASN 16 HB3 -0.50 -0.00 0.11 -0.04 2.79 2.35 2gqeA12 ASN 16 HD21 -1.34 0.45 0.10 -0.04 7.03 6.20 2gqeA12 ASN 16 HD22 -0.62 0.09 -0.04 -0.04 7.74 7.14 2gqeA12 LYS 17 H -0.15 0.13 0.17 -0.55 8.42 8.02 2gqeA12 LYS 17 HA 0.00 0.14 0.63 -0.75 4.32 4.34 2gqeA12 LYS 17 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 2gqeA12 LYS 17 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 2gqeA12 LYS 17 HG2 0.04 0.04 0.08 -0.04 1.46 1.58 2gqeA12 LYS 17 HG3 0.12 -0.30 -0.20 -0.04 1.46 1.04 2gqeA12 LYS 17 HD2 0.05 0.07 -0.12 -0.04 1.69 1.65 2gqeA12 LYS 17 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 2gqeA12 LYS 17 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2gqeA12 LYS 17 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2gqeA12 PRO 18 HA 0.40 0.16 0.36 -0.51 4.44 4.85 2gqeA12 PRO 18 HB2 0.10 0.08 -0.01 -0.04 2.28 2.41 2gqeA12 PRO 18 HB3 0.18 0.15 -0.04 -0.04 2.02 2.28 2gqeA12 PRO 18 HG2 0.09 0.06 -0.01 -0.04 2.03 2.14 2gqeA12 PRO 18 HG3 0.10 -0.04 -0.02 -0.04 2.03 2.03 2gqeA12 PRO 18 HD2 0.09 0.08 0.23 -0.04 3.68 4.04 2gqeA12 PRO 18 HD3 0.13 0.11 0.06 -0.04 3.65 3.91 2gqeA12 GLU 19 H 0.14 -0.04 -0.49 -0.55 8.60 7.66 2gqeA12 GLU 19 HA 0.07 0.19 0.60 -0.75 4.29 4.40 2gqeA12 GLU 19 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.04 2gqeA12 GLU 19 HB3 0.05 0.04 0.10 -0.04 1.99 2.13 2gqeA12 GLU 19 HG2 0.07 -0.11 0.02 -0.04 2.34 2.28 2gqeA12 GLU 19 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2gqeA12 ALA 20 H 0.24 0.22 -0.40 -0.55 8.40 7.91 2gqeA12 ALA 20 HA 0.11 0.11 0.60 -0.75 4.34 4.41 2gqeA12 ALA 20 HB3 0.24 -0.00 0.09 -0.04 1.41 1.70 2gqeA12 ILE 21 H 0.13 0.08 0.19 -0.55 8.25 8.10 2gqeA12 ILE 21 HA 0.02 0.26 0.87 -0.75 4.18 4.57 2gqeA12 ILE 21 HB 0.03 0.05 0.01 -0.04 1.89 1.95 2gqeA12 ILE 21 HG12 0.01 -0.00 0.01 -0.04 1.49 1.47 2gqeA12 ILE 21 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.07 2gqeA12 ILE 21 HG23 0.06 -0.01 0.04 -0.04 0.93 0.97 2gqeA12 ILE 21 HD13 -0.03 0.01 0.13 -0.04 0.88 0.95 2gqeA12 LYS 22 H 0.24 0.06 0.15 -0.55 8.42 8.31 2gqeA12 LYS 22 HA 0.31 0.16 0.64 -0.75 4.32 4.67 2gqeA12 LYS 22 HB2 0.14 -0.13 -0.16 -0.04 1.87 1.67 2gqeA12 LYS 22 HB3 0.10 0.03 -0.10 -0.04 1.79 1.78 2gqeA12 LYS 22 HG2 0.06 0.05 -0.16 -0.04 1.46 1.38 2gqeA12 LYS 22 HG3 0.10 -0.22 -0.13 -0.04 1.46 1.16 2gqeA12 LYS 22 HD2 0.10 0.11 -0.23 -0.04 1.69 1.62 2gqeA12 LYS 22 HD3 0.07 -0.07 -0.10 -0.04 1.68 1.54 2gqeA12 LYS 22 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 2gqeA12 LYS 22 HE3 0.04 0.01 -0.05 -0.04 2.99 2.96 2gqeA12 CYS 23 H 0.34 0.43 0.21 -0.55 8.50 8.93 2gqeA12 CYS 23 HA -0.19 0.17 0.36 -0.75 4.58 4.16 2gqeA12 CYS 23 HB2 0.16 0.15 0.22 -0.04 2.97 3.46 2gqeA12 CYS 23 HB3 0.04 -0.42 0.18 -0.04 2.97 2.73 2gqeA12 VAL 24 H -0.14 0.19 0.13 -0.55 8.24 7.86 2gqeA12 VAL 24 HA -0.02 0.28 0.86 -0.75 4.13 4.49 2gqeA12 VAL 24 HB -0.09 -0.01 0.10 -0.04 2.12 2.09 2gqeA12 VAL 24 HG13 -0.10 0.00 0.02 -0.04 0.97 0.86 2gqeA12 VAL 24 HG23 -0.03 0.02 0.13 -0.04 0.95 1.03 2gqeA12 ALA 25 H -0.03 -0.29 -0.18 -0.55 8.40 7.35 2gqeA12 ALA 25 HA -0.02 0.29 0.79 -0.75 4.34 4.65 2gqeA12 ALA 25 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30 2gqeA12 CYS 26 H -0.00 -0.18 0.11 -0.55 8.50 7.88 2gqeA12 CYS 26 HA 0.01 0.34 0.84 -0.75 4.58 5.02 2gqeA12 CYS 26 HB2 0.02 0.12 0.06 -0.04 2.97 3.13 2gqeA12 CYS 26 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.92 2gqeA12 GLU 27 H 0.03 -0.28 -0.12 -0.55 8.60 7.69 2gqeA12 GLU 27 HA 0.06 0.23 0.22 -0.75 4.29 4.04 2gqeA12 GLU 27 HB2 0.03 0.20 0.30 -0.04 2.09 2.57 2gqeA12 GLU 27 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2gqeA12 GLU 27 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 2gqeA12 GLU 27 HG3 0.02 -0.23 -0.94 -0.04 2.34 1.15 2gqeA12 THR 28 H 0.11 -0.20 0.05 -0.55 8.28 7.69 2gqeA12 THR 28 HA 0.07 0.27 0.54 -0.75 4.39 4.52 2gqeA12 THR 28 HB 0.15 -0.22 0.10 -0.04 4.32 4.30 2gqeA12 THR 28 HG23 0.26 0.02 -0.30 -0.04 1.22 1.16 2gqeA12 PRO 29 HA 0.02 0.09 0.52 -0.51 4.44 4.57 2gqeA12 PRO 29 HB2 -0.03 0.12 0.04 -0.04 2.28 2.38 2gqeA12 PRO 29 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2gqeA12 PRO 29 HG2 0.00 0.02 0.13 -0.04 2.03 2.13 2gqeA12 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA12 PRO 29 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 2gqeA12 PRO 29 HD3 0.04 0.22 0.23 -0.04 3.65 4.09 2gqeA12 LYS 30 H -0.05 0.52 0.43 -0.55 8.42 8.76 2gqeA12 LYS 30 HA -0.75 -0.04 0.23 -0.75 4.32 3.01 2gqeA12 LYS 30 HB2 -0.34 -0.16 -0.44 -0.04 1.87 0.90 2gqeA12 LYS 30 HB3 -0.20 0.10 0.12 -0.04 1.79 1.77 2gqeA12 LYS 30 HG2 -0.49 -0.11 -0.30 -0.04 1.46 0.51 2gqeA12 LYS 30 HG3 -1.06 -0.04 -0.11 -0.04 1.46 0.21 2gqeA12 LYS 30 HD2 -0.13 0.09 0.09 -0.04 1.69 1.69 2gqeA12 LYS 30 HD3 -0.19 -0.09 -0.07 -0.04 1.68 1.28 2gqeA12 LYS 30 HE2 -0.21 -0.10 -0.02 -0.04 2.99 2.62 2gqeA12 LYS 30 HE3 -0.31 -0.10 -0.04 -0.04 2.99 2.50 2gqeA12 PRO 31 HA -0.15 0.13 0.24 -0.51 4.44 4.15 2gqeA12 PRO 31 HB2 -0.16 0.02 0.06 -0.04 2.28 2.17 2gqeA12 PRO 31 HB3 -0.15 0.01 0.05 -0.04 2.02 1.90 2gqeA12 PRO 31 HG2 -0.41 0.05 0.03 -0.04 2.03 1.66 2gqeA12 PRO 31 HG3 -0.29 0.01 0.02 -0.04 2.03 1.74 2gqeA12 PRO 31 HD2 -1.19 0.09 0.08 -0.04 3.68 2.61 2gqeA12 PRO 31 HD3 -0.60 0.09 0.07 -0.04 3.65 3.17