============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 6 0.900 -8.665 2.642 -3.979 -99.200 -91.000 TRP 7 1.040 -9.273 -0.949 0.885 -99.200 -91.000 TRP6 7 1.020 -11.152 -0.028 1.969 -99.200 -91.000 TYR 12 0.840 1.242 -5.217 -2.667 -99.200 -91.000 HIS 17 0.900 6.854 -4.254 -5.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A4 LYS 19 H -0.12 -0.11 0.15 -0.55 8.42 7.78 2g57A4 LYS 19 HA -0.08 0.02 0.19 -0.75 4.32 3.70 2g57A4 LYS 19 HB2 -0.05 0.05 0.05 -0.04 1.87 1.88 2g57A4 LYS 19 HB3 -0.06 0.02 -0.05 -0.04 1.79 1.67 2g57A4 LYS 19 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 2g57A4 LYS 19 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.44 2g57A4 LYS 19 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.52 2g57A4 LYS 19 HD3 -0.03 -0.13 0.02 -0.04 1.68 1.50 2g57A4 LYS 19 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2g57A4 LYS 19 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2g57A4 ALA 20 H -0.13 0.19 0.11 -0.55 8.40 8.01 2g57A4 ALA 20 HA -0.14 0.21 0.70 -0.75 4.34 4.35 2g57A4 ALA 20 HB3 -0.14 0.05 0.11 -0.04 1.41 1.39 2g57A4 ALA 21 H -0.27 -0.10 -0.26 -0.55 8.40 7.22 2g57A4 ALA 21 HA -0.82 0.25 0.75 -0.75 4.34 3.78 2g57A4 ALA 21 HB3 -0.24 0.05 -0.00 -0.04 1.41 1.17 2g57A4 VAL 22 H -0.33 -0.14 -0.08 -0.55 8.24 7.14 2g57A4 VAL 22 HA -1.47 0.28 0.80 -0.75 4.13 2.99 2g57A4 VAL 22 HB -0.28 0.02 -0.15 -0.04 2.12 1.67 2g57A4 VAL 22 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.70 2g57A4 VAL 22 HG23 -0.03 0.03 0.10 -0.04 0.95 1.01 2g57A4 SER 23 H -0.25 -0.13 0.08 -0.55 8.46 7.61 2g57A4 SER 23 HA 0.12 0.24 0.86 -0.75 4.49 4.96 2g57A4 SER 23 HB2 0.01 0.02 -0.04 -0.04 3.95 3.89 2g57A4 SER 23 HB3 -0.02 0.30 0.14 -0.04 3.93 4.31 2g57A4 HIS 24 H 0.04 -0.08 -0.01 -0.55 8.41 7.81 2g57A4 HIS 24 HA 0.03 0.22 0.70 -0.75 4.63 4.83 2g57A4 HIS 24 HB2 -0.00 0.07 0.11 -0.04 3.26 3.40 2g57A4 HIS 24 HB3 -0.07 0.00 0.04 -0.04 3.20 3.13 2g57A4 HIS 24 HD2 -0.46 -0.31 -0.32 -0.04 6.97 5.84 2g57A4 HIS 24 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2g57A4 TRP 25 H -0.12 0.05 -0.30 -0.55 7.97 7.05 2g57A4 TRP 25 HA -0.29 0.21 0.52 -0.75 4.62 4.30 2g57A4 TRP 25 HB2 -0.10 0.06 0.04 -0.04 3.23 3.20 2g57A4 TRP 25 HB3 -0.23 0.05 -0.03 -0.04 3.23 2.97 2g57A4 TRP 25 HD1 0.01 -0.11 -0.34 -0.04 7.22 6.74 2g57A4 TRP 25 HE1 0.03 0.16 -0.03 -0.04 10.20 10.32 2g57A4 TRP 25 HE3 0.01 -0.00 -0.03 -0.04 7.59 7.53 2g57A4 TRP 25 HZ2 0.03 0.04 0.06 -0.04 7.44 7.52 2g57A4 TRP 25 HZ3 0.03 0.01 0.02 -0.04 7.13 7.15 2g57A4 TRP 25 HH2 0.03 0.00 0.04 -0.04 7.19 7.21 2g57A4 GLN 26 H 0.42 0.14 -0.63 -0.55 8.47 7.85 2g57A4 GLN 26 HA 0.14 0.19 0.75 -0.75 4.36 4.69 2g57A4 GLN 26 HB2 0.27 0.15 0.01 -0.04 2.15 2.53 2g57A4 GLN 26 HB3 0.16 0.02 0.06 -0.04 2.02 2.22 2g57A4 GLN 26 HG2 0.24 -0.06 -0.19 -0.04 2.40 2.35 2g57A4 GLN 26 HG3 0.28 0.07 -0.00 -0.04 2.39 2.70 2g57A4 GLN 26 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 2g57A4 GLN 26 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 2g57A4 GLN 27 H 0.18 0.20 -0.39 -0.55 8.47 7.92 2g57A4 GLN 27 HA 0.48 0.13 0.50 -0.75 4.36 4.72 2g57A4 GLN 27 HB2 0.13 0.18 0.10 -0.04 2.15 2.51 2g57A4 GLN 27 HB3 0.20 0.01 0.15 -0.04 2.02 2.34 2g57A4 GLN 27 HG2 0.15 0.01 0.05 -0.04 2.40 2.56 2g57A4 GLN 27 HG3 0.15 0.03 0.09 -0.04 2.39 2.61 2g57A4 GLN 27 HE21 0.09 0.14 -0.00 -0.04 6.97 7.15 2g57A4 GLN 27 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 2g57A4 GLN 28 H 0.09 0.02 -0.74 -0.55 8.47 7.29 2g57A4 GLN 28 HA -0.13 0.22 0.86 -0.75 4.36 4.55 2g57A4 GLN 28 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 2g57A4 GLN 28 HB3 -0.01 0.05 -0.09 -0.04 2.02 1.93 2g57A4 GLN 28 HG2 0.03 -0.07 -0.13 -0.04 2.40 2.19 2g57A4 GLN 28 HG3 -0.00 0.05 -0.22 -0.04 2.39 2.18 2g57A4 GLN 28 HE21 0.04 -0.04 0.07 -0.04 6.97 7.00 2g57A4 GLN 28 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2g57A4 SER 29 H 0.07 0.04 -0.23 -0.55 8.46 7.80 2g57A4 SER 29 HA -0.02 0.17 0.60 -0.75 4.49 4.49 2g57A4 SER 29 HB2 -0.02 0.10 0.15 -0.04 3.95 4.14 2g57A4 SER 29 HB3 0.06 0.05 0.14 -0.04 3.93 4.14 2g57A4 TYR 30 H 0.08 0.16 -0.25 -0.55 8.29 7.73 2g57A4 TYR 30 HA 0.00 0.21 0.76 -0.75 4.56 4.78 2g57A4 TYR 30 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 2g57A4 TYR 30 HB3 0.00 0.06 0.05 -0.04 2.98 3.05 2g57A4 TYR 30 HD2 -0.01 0.11 0.01 -0.04 7.15 7.22 2g57A4 TYR 30 HE2 -0.13 -0.05 0.02 -0.04 6.85 6.66 2g57A4 LEU 31 H -0.28 0.15 -0.57 -0.55 8.37 7.12 2g57A4 LEU 31 HA -0.23 0.02 0.50 -0.75 4.35 3.89 2g57A4 LEU 31 HB2 -0.15 0.19 0.00 -0.04 1.64 1.64 2g57A4 LEU 31 HB3 -0.12 -0.03 0.12 -0.04 1.64 1.58 2g57A4 LEU 31 HG -0.57 -0.06 -0.03 -0.04 1.64 0.94 2g57A4 LEU 31 HD13 -0.10 0.02 0.11 -0.04 0.93 0.92 2g57A4 LEU 31 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.42 2g57A4 ASP 32 H -0.04 0.11 -0.73 -0.55 8.40 7.18 2g57A4 ASP 32 HA -0.02 0.21 0.59 -0.75 4.63 4.66 2g57A4 ASP 32 HB2 -0.03 0.02 -0.04 -0.04 2.71 2.62 2g57A4 ASP 32 HB3 -0.01 0.11 0.04 -0.04 2.70 2.80 2g57A4 GLY 34 H 0.03 0.14 -0.06 -0.55 8.43 7.99 2g57A4 GLY 34 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 2g57A4 GLY 34 HA3 0.07 -0.07 0.16 -0.51 4.01 3.66 2g57A4 ILE 35 H 0.08 0.17 -0.09 -0.55 8.25 7.86 2g57A4 ILE 35 HA 0.07 0.02 0.35 -0.75 4.18 3.86 2g57A4 ILE 35 HB 0.01 0.18 0.01 -0.04 1.89 2.06 2g57A4 ILE 35 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.35 2g57A4 ILE 35 HG13 0.00 0.31 -0.03 -0.04 1.21 1.45 2g57A4 ILE 35 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.84 2g57A4 ILE 35 HD13 0.01 -0.02 -0.70 -0.04 0.88 0.13 2g57A4 HIS 36 H 0.38 0.10 -0.03 -0.55 8.41 8.31 2g57A4 HIS 36 HA 0.03 0.19 0.22 -0.75 4.63 4.32 2g57A4 HIS 36 HB2 0.05 0.07 -0.07 -0.04 3.26 3.27 2g57A4 HIS 36 HB3 0.08 0.05 0.01 -0.04 3.20 3.29 2g57A4 HIS 36 HD2 0.00 0.02 0.08 -0.04 6.97 7.04 2g57A4 HIS 36 HE1 0.05 0.11 -0.26 -0.04 7.75 7.61 2g57A4 GLY 38 H -1.33 0.14 0.08 -0.55 8.43 6.77 2g57A4 GLY 38 HA2 -0.11 -0.19 0.31 -0.51 4.01 3.51 2g57A4 GLY 38 HA3 -0.06 0.15 0.01 -0.51 4.01 3.61 2g57A4 ALA 39 H -0.55 0.12 0.17 -0.55 8.40 7.59 2g57A4 ALA 39 HA 0.08 0.20 0.60 -0.75 4.34 4.47 2g57A4 ALA 39 HB3 0.14 0.03 0.13 -0.04 1.41 1.67 2g57A4 THR 40 H -0.09 -0.15 -0.49 -0.55 8.28 7.00 2g57A4 THR 40 HA -0.02 0.28 0.94 -0.75 4.39 4.84 2g57A4 THR 40 HB -0.06 -0.08 0.04 -0.04 4.32 4.19 2g57A4 THR 40 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.09 2g57A4 THR 41 H -0.04 -0.13 0.00 -0.55 8.28 7.56 2g57A4 THR 41 HA -0.01 0.24 0.59 -0.75 4.39 4.46 2g57A4 THR 41 HB -0.01 0.05 0.16 -0.04 4.32 4.48 2g57A4 THR 41 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.03 2g57A4 THR 42 H -0.01 0.21 -0.03 -0.55 8.28 7.90 2g57A4 THR 42 HA 0.02 0.17 0.42 -0.75 4.39 4.24 2g57A4 THR 42 HB 0.02 -0.01 0.17 -0.04 4.32 4.47 2g57A4 THR 42 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 2g57A4 ALA 43 H -0.04 -0.28 -0.44 -0.55 8.40 7.10 2g57A4 ALA 43 HA -0.04 -0.01 0.29 -0.75 4.34 3.83 2g57A4 ALA 43 HB3 -0.02 0.06 0.15 -0.04 1.41 1.57 2g57A4 PRO 44 HA -0.00 0.16 0.22 -0.51 4.44 4.31 2g57A4 PRO 44 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 2g57A4 PRO 44 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2g57A4 PRO 44 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 2g57A4 PRO 44 HG3 -0.01 0.13 0.03 -0.04 2.03 2.14 2g57A4 PRO 44 HD2 -0.02 0.10 0.07 -0.04 3.68 3.79 2g57A4 PRO 44 HD3 -0.02 -0.11 0.02 -0.04 3.65 3.50