============================================================================= 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 -10.339 1.738 -4.952 -99.200 -91.000 TRP 7 1.040 -9.317 -1.020 2.760 -99.200 -91.000 TRP6 7 1.020 -10.609 -0.128 4.518 -99.200 -91.000 TYR 12 0.840 0.300 -4.999 -3.083 -99.200 -91.000 HIS 17 0.900 14.940 -6.688 -2.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A1 LYS 19 H -0.13 -0.10 0.14 -0.55 8.42 7.78 2g57A1 LYS 19 HA -0.10 0.01 0.20 -0.75 4.32 3.69 2g57A1 LYS 19 HB2 -0.04 0.06 0.05 -0.04 1.87 1.89 2g57A1 LYS 19 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 2g57A1 LYS 19 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 2g57A1 LYS 19 HG3 0.02 -0.01 -0.20 -0.04 1.46 1.23 2g57A1 LYS 19 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2g57A1 LYS 19 HD3 -0.03 -0.08 0.03 -0.04 1.68 1.56 2g57A1 LYS 19 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2g57A1 LYS 19 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 2g57A1 ALA 20 H -0.14 0.18 0.11 -0.55 8.40 8.01 2g57A1 ALA 20 HA -0.51 0.19 0.54 -0.75 4.34 3.80 2g57A1 ALA 20 HB3 -0.24 0.05 0.10 -0.04 1.41 1.28 2g57A1 ALA 21 H -0.23 -0.07 -0.30 -0.55 8.40 7.25 2g57A1 ALA 21 HA -0.22 0.25 0.75 -0.75 4.34 4.37 2g57A1 ALA 21 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 2g57A1 VAL 22 H -0.40 0.03 -0.23 -0.55 8.24 7.09 2g57A1 VAL 22 HA -2.10 0.30 0.90 -0.75 4.13 2.47 2g57A1 VAL 22 HB -0.26 0.02 0.02 -0.04 2.12 1.86 2g57A1 VAL 22 HG13 -0.10 0.03 0.07 -0.04 0.97 0.93 2g57A1 VAL 22 HG23 -0.28 -0.03 -0.12 -0.04 0.95 0.48 2g57A1 SER 23 H -0.31 0.03 0.01 -0.55 8.46 7.65 2g57A1 SER 23 HA -0.03 0.23 0.82 -0.75 4.49 4.76 2g57A1 SER 23 HB2 -0.02 0.15 0.07 -0.04 3.95 4.11 2g57A1 SER 23 HB3 -0.06 0.01 0.17 -0.04 3.93 4.01 2g57A1 HIS 24 H -0.20 -0.02 -0.16 -0.55 8.41 7.49 2g57A1 HIS 24 HA 0.02 0.22 0.88 -0.75 4.63 5.00 2g57A1 HIS 24 HB2 -0.10 0.19 -0.03 -0.04 3.26 3.28 2g57A1 HIS 24 HB3 -0.00 0.04 0.16 -0.04 3.20 3.35 2g57A1 HIS 24 HD2 -0.00 0.02 0.05 -0.04 6.97 6.99 2g57A1 HIS 24 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 2g57A1 TRP 25 H 0.07 0.09 -0.32 -0.55 7.97 7.27 2g57A1 TRP 25 HA 0.07 0.25 0.67 -0.75 4.62 4.86 2g57A1 TRP 25 HB2 0.04 0.05 0.08 -0.04 3.23 3.36 2g57A1 TRP 25 HB3 0.05 0.08 -0.05 -0.04 3.23 3.26 2g57A1 TRP 25 HD1 0.02 -0.11 -0.34 -0.04 7.22 6.75 2g57A1 TRP 25 HE1 0.01 0.10 -0.06 -0.04 10.20 10.21 2g57A1 TRP 25 HE3 0.02 -0.02 0.03 -0.04 7.59 7.58 2g57A1 TRP 25 HZ2 0.01 0.02 0.08 -0.04 7.44 7.51 2g57A1 TRP 25 HZ3 0.02 -0.02 0.04 -0.04 7.13 7.12 2g57A1 TRP 25 HH2 0.01 -0.02 0.04 -0.04 7.19 7.18 2g57A1 GLN 26 H 0.35 0.06 -0.42 -0.55 8.47 7.92 2g57A1 GLN 26 HA 0.12 0.24 0.78 -0.75 4.36 4.75 2g57A1 GLN 26 HB2 0.12 0.04 0.01 -0.04 2.15 2.29 2g57A1 GLN 26 HB3 0.04 0.06 -0.03 -0.04 2.02 2.06 2g57A1 GLN 26 HG2 0.08 0.06 -0.05 -0.04 2.40 2.45 2g57A1 GLN 26 HG3 0.39 -0.09 -0.26 -0.04 2.39 2.39 2g57A1 GLN 26 HE21 0.11 0.03 0.02 -0.04 6.97 7.09 2g57A1 GLN 26 HE22 0.08 0.00 -0.01 -0.04 7.69 7.72 2g57A1 GLN 27 H 0.12 0.11 -0.11 -0.55 8.47 8.04 2g57A1 GLN 27 HA 0.03 0.16 0.51 -0.75 4.36 4.30 2g57A1 GLN 27 HB2 0.11 0.05 0.19 -0.04 2.15 2.47 2g57A1 GLN 27 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 2g57A1 GLN 27 HG2 -0.03 0.04 0.06 -0.04 2.40 2.43 2g57A1 GLN 27 HG3 0.03 -0.13 0.05 -0.04 2.39 2.29 2g57A1 GLN 27 HE21 0.11 0.03 -0.01 -0.04 6.97 7.05 2g57A1 GLN 27 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 2g57A1 GLN 28 H 0.25 -0.13 -1.15 -0.55 8.47 6.90 2g57A1 GLN 28 HA 0.12 0.21 0.72 -0.75 4.36 4.65 2g57A1 GLN 28 HB2 0.09 0.03 0.05 -0.04 2.15 2.28 2g57A1 GLN 28 HB3 0.13 0.09 -0.18 -0.04 2.02 2.02 2g57A1 GLN 28 HG2 0.17 0.17 0.03 -0.04 2.40 2.73 2g57A1 GLN 28 HG3 0.21 -0.28 -0.28 -0.04 2.39 2.01 2g57A1 GLN 28 HE21 0.26 0.00 0.10 -0.04 6.97 7.29 2g57A1 GLN 28 HE22 0.13 -0.01 -0.04 -0.04 7.69 7.72 2g57A1 SER 29 H 0.21 -0.01 -0.19 -0.55 8.46 7.92 2g57A1 SER 29 HA 0.06 0.19 0.70 -0.75 4.49 4.69 2g57A1 SER 29 HB2 0.07 0.10 0.14 -0.04 3.95 4.22 2g57A1 SER 29 HB3 0.07 0.04 0.17 -0.04 3.93 4.17 2g57A1 TYR 30 H 0.36 0.10 -0.23 -0.55 8.29 7.96 2g57A1 TYR 30 HA 0.00 0.22 0.76 -0.75 4.56 4.78 2g57A1 TYR 30 HB2 0.00 0.01 0.10 -0.04 3.06 3.14 2g57A1 TYR 30 HB3 0.01 0.08 0.06 -0.04 2.98 3.09 2g57A1 TYR 30 HD2 0.02 -0.05 -0.08 -0.04 7.15 7.00 2g57A1 TYR 30 HE2 0.02 0.12 -0.12 -0.04 6.85 6.83 2g57A1 LEU 31 H -0.20 0.15 -0.44 -0.55 8.37 7.33 2g57A1 LEU 31 HA -0.40 0.13 0.56 -0.75 4.35 3.89 2g57A1 LEU 31 HB2 -0.15 0.15 -0.01 -0.04 1.64 1.59 2g57A1 LEU 31 HB3 -0.18 0.01 0.11 -0.04 1.64 1.54 2g57A1 LEU 31 HG -0.63 -0.12 -0.15 -0.04 1.64 0.70 2g57A1 LEU 31 HD13 -0.08 0.03 0.04 -0.04 0.93 0.88 2g57A1 LEU 31 HD23 -0.53 0.01 -0.06 -0.04 0.89 0.27 2g57A1 ASP 32 H -0.06 0.12 -0.57 -0.55 8.40 7.33 2g57A1 ASP 32 HA -0.04 0.18 0.68 -0.75 4.63 4.71 2g57A1 ASP 32 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 2g57A1 ASP 32 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 2g57A1 GLY 34 H -0.02 0.09 -0.05 -0.55 8.43 7.90 2g57A1 GLY 34 HA2 -0.02 -0.03 0.06 -0.51 4.01 3.52 2g57A1 GLY 34 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.81 2g57A1 ILE 35 H -0.02 0.15 0.01 -0.55 8.25 7.84 2g57A1 ILE 35 HA -0.05 0.17 0.69 -0.75 4.18 4.23 2g57A1 ILE 35 HB 0.02 -0.02 0.23 -0.04 1.89 2.08 2g57A1 ILE 35 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.48 2g57A1 ILE 35 HG13 -0.03 -0.12 0.02 -0.04 1.21 1.04 2g57A1 ILE 35 HG23 0.15 0.01 -0.05 -0.04 0.93 1.00 2g57A1 ILE 35 HD13 -0.05 0.04 0.05 -0.04 0.88 0.88 2g57A1 HIS 36 H -0.22 0.39 0.08 -0.55 8.41 8.12 2g57A1 HIS 36 HA -0.00 0.10 0.23 -0.75 4.63 4.20 2g57A1 HIS 36 HB2 -0.01 0.15 -0.23 -0.04 3.26 3.13 2g57A1 HIS 36 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 2g57A1 HIS 36 HD2 -0.01 -0.02 -0.23 -0.04 6.97 6.67 2g57A1 HIS 36 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2g57A1 GLY 38 H 0.06 0.60 0.16 -0.55 8.43 8.71 2g57A1 GLY 38 HA2 0.02 -0.05 0.40 -0.51 4.01 3.86 2g57A1 GLY 38 HA3 0.03 0.06 0.15 -0.51 4.01 3.73 2g57A1 ALA 39 H 0.01 0.23 0.18 -0.55 8.40 8.28 2g57A1 ALA 39 HA -0.01 0.15 0.70 -0.75 4.34 4.42 2g57A1 ALA 39 HB3 -0.02 0.02 0.21 -0.04 1.41 1.58 2g57A1 THR 40 H 0.00 0.07 -0.55 -0.55 8.28 7.25 2g57A1 THR 40 HA -0.00 0.24 0.85 -0.75 4.39 4.72 2g57A1 THR 40 HB -0.00 0.04 -0.10 -0.04 4.32 4.22 2g57A1 THR 40 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 2g57A1 THR 41 H -0.00 0.13 -0.08 -0.55 8.28 7.78 2g57A1 THR 41 HA 0.00 0.25 0.88 -0.75 4.39 4.76 2g57A1 THR 41 HB -0.00 0.08 0.08 -0.04 4.32 4.43 2g57A1 THR 41 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 2g57A1 THR 42 H -0.00 -0.01 0.06 -0.55 8.28 7.78 2g57A1 THR 42 HA -0.00 0.25 0.83 -0.75 4.39 4.71 2g57A1 THR 42 HB -0.00 0.00 -0.01 -0.04 4.32 4.26 2g57A1 THR 42 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2g57A1 ALA 43 H -0.00 -0.14 -0.25 -0.55 8.40 7.46 2g57A1 ALA 43 HA -0.00 0.14 0.59 -0.75 4.34 4.31 2g57A1 ALA 43 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2g57A1 PRO 44 HA 0.00 0.09 0.17 -0.51 4.44 4.19 2g57A1 PRO 44 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 2g57A1 PRO 44 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2g57A1 PRO 44 HG2 0.00 0.08 -0.18 -0.04 2.03 1.89 2g57A1 PRO 44 HG3 0.00 0.21 -0.01 -0.04 2.03 2.19 2g57A1 PRO 44 HD2 -0.00 -0.26 -0.52 -0.04 3.68 2.86 2g57A1 PRO 44 HD3 -0.00 0.11 -0.05 -0.04 3.65 3.68