============================================================================= 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 -11.832 -1.873 -3.421 -99.200 -91.000 TRP 7 1.040 -7.531 -1.697 4.119 -99.200 -91.000 TRP6 7 1.020 -7.868 -1.135 6.383 -99.200 -91.000 TYR 12 0.840 -0.698 -4.887 -4.257 -99.200 -91.000 HIS 17 0.900 12.311 -7.386 3.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A6 LYS 19 H -0.09 -0.10 0.16 -0.55 8.42 7.83 2g57A6 LYS 19 HA -0.06 0.00 0.21 -0.75 4.32 3.72 2g57A6 LYS 19 HB2 -0.03 0.06 0.05 -0.04 1.87 1.91 2g57A6 LYS 19 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 2g57A6 LYS 19 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.44 2g57A6 LYS 19 HG3 0.03 -0.01 -0.20 -0.04 1.46 1.24 2g57A6 LYS 19 HD2 -0.01 -0.11 0.06 -0.04 1.69 1.59 2g57A6 LYS 19 HD3 -0.02 0.04 0.01 -0.04 1.68 1.68 2g57A6 LYS 19 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2g57A6 LYS 19 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2g57A6 ALA 20 H -0.07 0.18 0.12 -0.55 8.40 8.08 2g57A6 ALA 20 HA -0.13 0.20 0.56 -0.75 4.34 4.23 2g57A6 ALA 20 HB3 -0.13 0.05 0.10 -0.04 1.41 1.38 2g57A6 ALA 21 H -0.13 -0.09 -0.26 -0.55 8.40 7.37 2g57A6 ALA 21 HA -0.11 0.23 0.73 -0.75 4.34 4.42 2g57A6 ALA 21 HB3 -0.13 0.05 -0.01 -0.04 1.41 1.29 2g57A6 VAL 22 H -0.19 -0.00 -0.16 -0.55 8.24 7.34 2g57A6 VAL 22 HA -1.24 0.30 0.91 -0.75 4.13 3.34 2g57A6 VAL 22 HB -0.22 0.02 0.03 -0.04 2.12 1.91 2g57A6 VAL 22 HG13 -0.34 0.03 0.06 -0.04 0.97 0.68 2g57A6 VAL 22 HG23 -0.29 -0.02 -0.10 -0.04 0.95 0.49 2g57A6 SER 23 H -0.06 0.05 0.03 -0.55 8.46 7.93 2g57A6 SER 23 HA 0.09 0.26 0.90 -0.75 4.49 4.98 2g57A6 SER 23 HB2 -0.04 0.03 0.15 -0.04 3.95 4.06 2g57A6 SER 23 HB3 -0.02 -0.00 -0.00 -0.04 3.93 3.87 2g57A6 HIS 24 H 0.10 -0.03 -0.17 -0.55 8.41 7.77 2g57A6 HIS 24 HA 0.06 0.26 0.84 -0.75 4.63 5.04 2g57A6 HIS 24 HB2 -0.01 0.03 -0.05 -0.04 3.26 3.20 2g57A6 HIS 24 HB3 0.03 0.05 0.08 -0.04 3.20 3.33 2g57A6 HIS 24 HD2 -0.05 -0.10 -0.08 -0.04 6.97 6.69 2g57A6 HIS 24 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2g57A6 TRP 25 H 0.34 0.05 -0.29 -0.55 7.97 7.52 2g57A6 TRP 25 HA 0.05 0.20 0.49 -0.75 4.62 4.61 2g57A6 TRP 25 HB2 0.03 0.05 0.06 -0.04 3.23 3.33 2g57A6 TRP 25 HB3 0.04 0.09 -0.00 -0.04 3.23 3.31 2g57A6 TRP 25 HD1 0.02 -0.35 -0.28 -0.04 7.22 6.56 2g57A6 TRP 25 HE1 0.01 0.06 0.02 -0.04 10.20 10.24 2g57A6 TRP 25 HE3 0.02 -0.00 0.01 -0.04 7.59 7.58 2g57A6 TRP 25 HZ2 0.01 0.01 0.03 -0.04 7.44 7.45 2g57A6 TRP 25 HZ3 0.01 0.00 0.01 -0.04 7.13 7.11 2g57A6 TRP 25 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 2g57A6 GLN 26 H 0.48 0.09 -0.60 -0.55 8.47 7.90 2g57A6 GLN 26 HA -0.03 0.17 0.63 -0.75 4.36 4.38 2g57A6 GLN 26 HB2 0.09 0.07 -0.04 -0.04 2.15 2.23 2g57A6 GLN 26 HB3 0.15 0.12 -0.07 -0.04 2.02 2.17 2g57A6 GLN 26 HG2 0.07 -0.15 0.04 -0.04 2.40 2.32 2g57A6 GLN 26 HG3 0.03 0.07 -0.03 -0.04 2.39 2.41 2g57A6 GLN 26 HE21 -0.16 0.04 -0.05 -0.04 6.97 6.76 2g57A6 GLN 26 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 2g57A6 GLN 27 H 0.14 0.22 -0.47 -0.55 8.47 7.80 2g57A6 GLN 27 HA -0.07 0.09 0.34 -0.75 4.36 3.97 2g57A6 GLN 27 HB2 0.11 0.14 0.02 -0.04 2.15 2.38 2g57A6 GLN 27 HB3 0.07 0.02 0.13 -0.04 2.02 2.19 2g57A6 GLN 27 HG2 0.01 -0.13 0.12 -0.04 2.40 2.36 2g57A6 GLN 27 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 2g57A6 GLN 27 HE21 -0.22 0.21 0.16 -0.04 6.97 7.08 2g57A6 GLN 27 HE22 -0.23 -0.01 0.02 -0.04 7.69 7.43 2g57A6 GLN 28 H 0.15 -0.00 -1.01 -0.55 8.47 7.06 2g57A6 GLN 28 HA 0.10 0.23 0.83 -0.75 4.36 4.76 2g57A6 GLN 28 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 2g57A6 GLN 28 HB3 0.08 0.04 -0.11 -0.04 2.02 1.99 2g57A6 GLN 28 HG2 0.11 -0.04 -0.13 -0.04 2.40 2.29 2g57A6 GLN 28 HG3 0.04 0.05 -0.19 -0.04 2.39 2.24 2g57A6 GLN 28 HE21 0.05 0.06 -0.01 -0.04 6.97 7.03 2g57A6 GLN 28 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 2g57A6 SER 29 H 0.12 0.14 -0.15 -0.55 8.46 8.02 2g57A6 SER 29 HA -0.03 0.21 0.88 -0.75 4.49 4.79 2g57A6 SER 29 HB2 -0.12 0.09 0.06 -0.04 3.95 3.93 2g57A6 SER 29 HB3 -0.09 -0.02 0.13 -0.04 3.93 3.91 2g57A6 TYR 30 H 0.31 0.30 -0.02 -0.55 8.29 8.33 2g57A6 TYR 30 HA -0.04 0.17 0.74 -0.75 4.56 4.68 2g57A6 TYR 30 HB2 -0.02 0.00 0.11 -0.04 3.06 3.11 2g57A6 TYR 30 HB3 -0.02 0.08 0.07 -0.04 2.98 3.07 2g57A6 TYR 30 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 2g57A6 TYR 30 HE2 -0.00 0.15 -0.00 -0.04 6.85 6.96 2g57A6 LEU 31 H -0.21 0.08 -0.40 -0.55 8.37 7.29 2g57A6 LEU 31 HA -0.44 0.22 0.70 -0.75 4.35 4.07 2g57A6 LEU 31 HB2 -0.22 0.03 0.04 -0.04 1.64 1.44 2g57A6 LEU 31 HB3 -0.57 0.04 -0.03 -0.04 1.64 1.04 2g57A6 LEU 31 HG -0.14 -0.19 -0.24 -0.04 1.64 1.03 2g57A6 LEU 31 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.61 2g57A6 LEU 31 HD23 -0.05 0.03 0.03 -0.04 0.89 0.85 2g57A6 ASP 32 H -0.11 0.11 -0.47 -0.55 8.40 7.38 2g57A6 ASP 32 HA -0.07 0.23 0.65 -0.75 4.63 4.70 2g57A6 ASP 32 HB2 -0.04 -0.00 0.03 -0.04 2.71 2.66 2g57A6 ASP 32 HB3 -0.05 0.07 -0.12 -0.04 2.70 2.56 2g57A6 GLY 34 H -0.09 0.20 -0.19 -0.55 8.43 7.80 2g57A6 GLY 34 HA2 -0.12 -0.02 0.23 -0.51 4.01 3.59 2g57A6 GLY 34 HA3 -0.07 0.07 0.18 -0.51 4.01 3.68 2g57A6 ILE 35 H -0.08 0.14 -0.80 -0.55 8.25 6.95 2g57A6 ILE 35 HA 0.07 0.28 0.81 -0.75 4.18 4.58 2g57A6 ILE 35 HB 0.03 -0.10 0.18 -0.04 1.89 1.96 2g57A6 ILE 35 HG12 -0.05 -0.03 -0.32 -0.04 1.49 1.05 2g57A6 ILE 35 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.92 2g57A6 ILE 35 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 2g57A6 ILE 35 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 2g57A6 HIS 36 H -0.22 0.14 0.04 -0.55 8.41 7.82 2g57A6 HIS 36 HA -0.02 0.10 0.28 -0.75 4.63 4.23 2g57A6 HIS 36 HB2 -0.02 0.09 -0.08 -0.04 3.26 3.22 2g57A6 HIS 36 HB3 -0.02 0.04 0.01 -0.04 3.20 3.19 2g57A6 HIS 36 HD2 -0.02 0.00 -0.43 -0.04 6.97 6.48 2g57A6 HIS 36 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2g57A6 GLY 38 H 0.06 0.41 0.26 -0.55 8.43 8.62 2g57A6 GLY 38 HA2 0.01 -0.09 0.42 -0.51 4.01 3.84 2g57A6 GLY 38 HA3 0.01 0.09 0.21 -0.51 4.01 3.82 2g57A6 ALA 39 H 0.03 0.32 0.29 -0.55 8.40 8.50 2g57A6 ALA 39 HA -0.00 0.15 0.54 -0.75 4.34 4.27 2g57A6 ALA 39 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2g57A6 THR 40 H 0.00 -0.08 -0.52 -0.55 8.28 7.13 2g57A6 THR 40 HA -0.01 0.28 0.90 -0.75 4.39 4.80 2g57A6 THR 40 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 2g57A6 THR 40 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2g57A6 THR 41 H -0.00 -0.04 -0.07 -0.55 8.28 7.62 2g57A6 THR 41 HA -0.01 0.21 0.74 -0.75 4.39 4.58 2g57A6 THR 41 HB -0.00 0.04 0.09 -0.04 4.32 4.40 2g57A6 THR 41 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2g57A6 THR 42 H -0.01 0.24 -0.02 -0.55 8.28 7.94 2g57A6 THR 42 HA -0.01 0.15 0.64 -0.75 4.39 4.42 2g57A6 THR 42 HB -0.01 -0.00 0.13 -0.04 4.32 4.39 2g57A6 THR 42 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2g57A6 ALA 43 H -0.01 0.01 -0.78 -0.55 8.40 7.08 2g57A6 ALA 43 HA -0.01 0.06 0.31 -0.75 4.34 3.95 2g57A6 ALA 43 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2g57A6 PRO 44 HA -0.00 0.05 0.13 -0.51 4.44 4.10 2g57A6 PRO 44 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.27 2g57A6 PRO 44 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2g57A6 PRO 44 HG2 -0.00 0.07 0.02 -0.04 2.03 2.08 2g57A6 PRO 44 HG3 -0.00 0.00 0.00 -0.04 2.03 1.99 2g57A6 PRO 44 HD2 -0.01 0.24 -0.33 -0.04 3.68 3.55 2g57A6 PRO 44 HD3 -0.01 0.08 -0.06 -0.04 3.65 3.63