============================================================================= 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 -11.256 0.910 -5.402 -99.200 -91.000 TRP 7 1.040 -9.015 -0.610 2.832 -99.200 -91.000 TRP6 7 1.020 -9.671 0.342 4.887 -99.200 -91.000 TYR 12 0.840 -0.011 -5.332 -3.746 -99.200 -91.000 HIS 17 0.900 12.304 -6.665 -3.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A8 LYS 19 H -0.08 -0.12 0.17 -0.55 8.42 7.83 2g57A8 LYS 19 HA -0.04 0.00 0.22 -0.75 4.32 3.74 2g57A8 LYS 19 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 2g57A8 LYS 19 HB3 -0.02 0.01 0.03 -0.04 1.79 1.76 2g57A8 LYS 19 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2g57A8 LYS 19 HG3 0.04 -0.01 -0.19 -0.04 1.46 1.26 2g57A8 LYS 19 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2g57A8 LYS 19 HD3 0.00 -0.10 0.09 -0.04 1.68 1.62 2g57A8 LYS 19 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2g57A8 LYS 19 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 2g57A8 ALA 20 H -0.07 0.15 0.11 -0.55 8.40 8.05 2g57A8 ALA 20 HA -0.12 0.22 0.71 -0.75 4.34 4.40 2g57A8 ALA 20 HB3 -0.16 0.05 0.10 -0.04 1.41 1.36 2g57A8 ALA 21 H -0.13 -0.12 -0.23 -0.55 8.40 7.37 2g57A8 ALA 21 HA -0.14 0.26 0.71 -0.75 4.34 4.41 2g57A8 ALA 21 HB3 -0.13 0.05 -0.02 -0.04 1.41 1.27 2g57A8 VAL 22 H -0.20 -0.11 -0.08 -0.55 8.24 7.30 2g57A8 VAL 22 HA -1.14 0.32 0.91 -0.75 4.13 3.47 2g57A8 VAL 22 HB -0.32 0.01 -0.06 -0.04 2.12 1.71 2g57A8 VAL 22 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.70 2g57A8 VAL 22 HG23 -0.37 0.03 0.07 -0.04 0.95 0.64 2g57A8 SER 23 H -0.12 -0.03 0.03 -0.55 8.46 7.80 2g57A8 SER 23 HA 0.05 0.26 0.93 -0.75 4.49 4.98 2g57A8 SER 23 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2g57A8 SER 23 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2g57A8 HIS 24 H 0.04 -0.01 -0.19 -0.55 8.41 7.71 2g57A8 HIS 24 HA 0.07 0.21 0.72 -0.75 4.63 4.88 2g57A8 HIS 24 HB2 -0.03 0.02 -0.10 -0.04 3.26 3.11 2g57A8 HIS 24 HB3 0.04 0.06 0.12 -0.04 3.20 3.38 2g57A8 HIS 24 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 2g57A8 HIS 24 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 2g57A8 TRP 25 H 0.37 0.10 -0.57 -0.55 7.97 7.32 2g57A8 TRP 25 HA 0.06 0.26 0.75 -0.75 4.62 4.94 2g57A8 TRP 25 HB2 0.03 0.05 0.05 -0.04 3.23 3.32 2g57A8 TRP 25 HB3 0.04 0.05 -0.13 -0.04 3.23 3.16 2g57A8 TRP 25 HD1 0.03 -0.21 -0.25 -0.04 7.22 6.75 2g57A8 TRP 25 HE1 0.02 0.01 0.04 -0.04 10.20 10.23 2g57A8 TRP 25 HE3 0.02 0.00 -0.02 -0.04 7.59 7.55 2g57A8 TRP 25 HZ2 0.01 -0.00 0.04 -0.04 7.44 7.44 2g57A8 TRP 25 HZ3 0.01 0.00 0.01 -0.04 7.13 7.11 2g57A8 TRP 25 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2g57A8 GLN 26 H 0.43 0.15 -0.28 -0.55 8.47 8.23 2g57A8 GLN 26 HA 0.03 0.19 0.67 -0.75 4.36 4.50 2g57A8 GLN 26 HB2 0.24 0.03 0.04 -0.04 2.15 2.42 2g57A8 GLN 26 HB3 0.13 0.10 0.03 -0.04 2.02 2.23 2g57A8 GLN 26 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 2g57A8 GLN 26 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 2g57A8 GLN 26 HE21 0.01 -0.11 0.15 -0.04 6.97 6.98 2g57A8 GLN 26 HE22 -0.07 0.06 0.03 -0.04 7.69 7.66 2g57A8 GLN 27 H 0.16 0.11 -0.25 -0.55 8.47 7.94 2g57A8 GLN 27 HA 0.19 0.18 0.57 -0.75 4.36 4.55 2g57A8 GLN 27 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 2g57A8 GLN 27 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2g57A8 GLN 27 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 2g57A8 GLN 27 HG3 0.11 -0.10 -0.12 -0.04 2.39 2.25 2g57A8 GLN 27 HE21 0.16 0.44 -0.02 -0.04 6.97 7.51 2g57A8 GLN 27 HE22 0.12 -0.03 -0.11 -0.04 7.69 7.62 2g57A8 GLN 28 H 0.17 -0.03 -0.89 -0.55 8.47 7.18 2g57A8 GLN 28 HA 0.02 0.23 0.81 -0.75 4.36 4.67 2g57A8 GLN 28 HB2 0.05 0.02 0.05 -0.04 2.15 2.23 2g57A8 GLN 28 HB3 0.10 0.05 -0.14 -0.04 2.02 1.99 2g57A8 GLN 28 HG2 0.18 -0.17 -0.11 -0.04 2.40 2.25 2g57A8 GLN 28 HG3 0.08 0.08 -0.26 -0.04 2.39 2.25 2g57A8 GLN 28 HE21 0.10 -0.01 -0.02 -0.04 6.97 7.00 2g57A8 GLN 28 HE22 0.06 0.00 -0.07 -0.04 7.69 7.65 2g57A8 SER 29 H 0.10 0.01 -0.15 -0.55 8.46 7.87 2g57A8 SER 29 HA -0.03 0.17 0.62 -0.75 4.49 4.50 2g57A8 SER 29 HB2 -0.09 0.12 0.15 -0.04 3.95 4.09 2g57A8 SER 29 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 2g57A8 TYR 30 H 0.23 0.10 -0.26 -0.55 8.29 7.81 2g57A8 TYR 30 HA -0.04 0.20 0.62 -0.75 4.56 4.60 2g57A8 TYR 30 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 2g57A8 TYR 30 HB3 -0.02 0.07 0.06 -0.04 2.98 3.05 2g57A8 TYR 30 HD2 -0.01 -0.05 -0.13 -0.04 7.15 6.92 2g57A8 TYR 30 HE2 0.00 0.11 -0.04 -0.04 6.85 6.89 2g57A8 LEU 31 H -0.27 0.15 -0.66 -0.55 8.37 7.05 2g57A8 LEU 31 HA -0.47 0.10 0.46 -0.75 4.35 3.69 2g57A8 LEU 31 HB2 -0.18 0.18 -0.02 -0.04 1.64 1.58 2g57A8 LEU 31 HB3 -0.20 -0.02 0.09 -0.04 1.64 1.47 2g57A8 LEU 31 HG -0.51 -0.12 -0.13 -0.04 1.64 0.85 2g57A8 LEU 31 HD13 -0.09 0.02 0.07 -0.04 0.93 0.89 2g57A8 LEU 31 HD23 -0.52 0.01 -0.05 -0.04 0.89 0.29 2g57A8 ASP 32 H -0.11 0.21 -0.66 -0.55 8.40 7.29 2g57A8 ASP 32 HA -0.09 0.14 0.68 -0.75 4.63 4.61 2g57A8 ASP 32 HB2 -0.06 0.06 -0.18 -0.04 2.71 2.48 2g57A8 ASP 32 HB3 -0.06 0.06 0.01 -0.04 2.70 2.67 2g57A8 GLY 34 H -0.07 0.12 0.05 -0.55 8.43 7.98 2g57A8 GLY 34 HA2 -0.04 0.04 0.23 -0.51 4.01 3.73 2g57A8 GLY 34 HA3 -0.05 -0.03 0.18 -0.51 4.01 3.59 2g57A8 ILE 35 H -0.14 0.19 0.14 -0.55 8.25 7.88 2g57A8 ILE 35 HA -0.19 0.11 0.33 -0.75 4.18 3.69 2g57A8 ILE 35 HB -0.02 0.10 0.13 -0.04 1.89 2.06 2g57A8 ILE 35 HG12 -0.05 -0.17 -0.49 -0.04 1.49 0.73 2g57A8 ILE 35 HG13 -0.03 0.07 -0.10 -0.04 1.21 1.10 2g57A8 ILE 35 HG23 -0.00 0.01 0.11 -0.04 0.93 1.01 2g57A8 ILE 35 HD13 -0.07 0.01 0.08 -0.04 0.88 0.86 2g57A8 HIS 36 H -0.24 0.05 -0.34 -0.55 8.41 7.34 2g57A8 HIS 36 HA -0.00 0.06 0.16 -0.75 4.63 4.09 2g57A8 HIS 36 HB2 -0.01 0.18 -0.02 -0.04 3.26 3.38 2g57A8 HIS 36 HB3 -0.00 0.03 -0.04 -0.04 3.20 3.14 2g57A8 HIS 36 HD2 -0.01 0.07 -0.21 -0.04 6.97 6.78 2g57A8 HIS 36 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2g57A8 GLY 38 H 0.07 0.36 0.20 -0.55 8.43 8.51 2g57A8 GLY 38 HA2 0.02 -0.07 0.36 -0.51 4.01 3.81 2g57A8 GLY 38 HA3 0.03 0.05 0.20 -0.51 4.01 3.78 2g57A8 ALA 39 H 0.04 0.22 0.26 -0.55 8.40 8.37 2g57A8 ALA 39 HA 0.02 0.22 0.95 -0.75 4.34 4.78 2g57A8 ALA 39 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 2g57A8 THR 40 H 0.01 0.07 -0.04 -0.55 8.28 7.77 2g57A8 THR 40 HA 0.00 0.16 0.67 -0.75 4.39 4.47 2g57A8 THR 40 HB -0.00 0.02 0.19 -0.04 4.32 4.49 2g57A8 THR 40 HG23 -0.00 0.00 -0.18 -0.04 1.22 1.01 2g57A8 THR 41 H 0.01 0.10 -0.04 -0.55 8.28 7.80 2g57A8 THR 41 HA 0.00 0.23 0.72 -0.75 4.39 4.59 2g57A8 THR 41 HB 0.00 0.06 0.03 -0.04 4.32 4.37 2g57A8 THR 41 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 2g57A8 THR 42 H 0.00 -0.01 -0.09 -0.55 8.28 7.64 2g57A8 THR 42 HA 0.00 0.23 0.63 -0.75 4.39 4.49 2g57A8 THR 42 HB 0.00 0.00 -0.02 -0.04 4.32 4.26 2g57A8 THR 42 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 2g57A8 ALA 43 H 0.00 0.04 -0.26 -0.55 8.40 7.64 2g57A8 ALA 43 HA 0.00 0.06 0.25 -0.75 4.34 3.90 2g57A8 ALA 43 HB3 0.00 0.05 0.01 -0.04 1.41 1.44 2g57A8 PRO 44 HA 0.00 0.15 0.17 -0.51 4.44 4.25 2g57A8 PRO 44 HB2 0.01 0.05 0.09 -0.04 2.28 2.39 2g57A8 PRO 44 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2g57A8 PRO 44 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2g57A8 PRO 44 HG3 0.00 0.03 -0.12 -0.04 2.03 1.91 2g57A8 PRO 44 HD2 0.01 0.52 -0.32 -0.04 3.68 3.84 2g57A8 PRO 44 HD3 0.00 -0.38 -0.18 -0.04 3.65 3.04