============================================================================= 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 -8.758 3.605 -4.429 -99.200 -91.000 TRP 7 1.040 -8.420 0.024 3.347 -99.200 -91.000 TRP6 7 1.020 -9.254 0.893 5.373 -99.200 -91.000 TYR 12 0.840 -0.496 -5.793 -3.428 -99.200 -91.000 HIS 17 0.900 13.744 -2.469 1.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A9 LYS 19 H -0.14 -0.10 0.15 -0.55 8.42 7.77 2g57A9 LYS 19 HA -0.08 0.01 0.21 -0.75 4.32 3.70 2g57A9 LYS 19 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 2g57A9 LYS 19 HB3 -0.04 0.06 0.05 -0.04 1.79 1.82 2g57A9 LYS 19 HG2 -0.08 0.01 0.05 -0.04 1.46 1.40 2g57A9 LYS 19 HG3 -0.14 -0.02 -0.05 -0.04 1.46 1.21 2g57A9 LYS 19 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.61 2g57A9 LYS 19 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2g57A9 LYS 19 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2g57A9 LYS 19 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 2g57A9 ALA 20 H -0.19 0.20 0.11 -0.55 8.40 7.97 2g57A9 ALA 20 HA -0.63 0.18 0.63 -0.75 4.34 3.77 2g57A9 ALA 20 HB3 -0.32 0.06 0.10 -0.04 1.41 1.21 2g57A9 ALA 21 H -0.25 -0.09 -0.32 -0.55 8.40 7.19 2g57A9 ALA 21 HA -0.27 0.28 0.79 -0.75 4.34 4.39 2g57A9 ALA 21 HB3 -0.19 0.04 -0.01 -0.04 1.41 1.21 2g57A9 VAL 22 H -0.44 -0.13 -0.12 -0.55 8.24 7.00 2g57A9 VAL 22 HA -1.83 0.30 0.86 -0.75 4.13 2.71 2g57A9 VAL 22 HB -0.36 0.02 -0.12 -0.04 2.12 1.62 2g57A9 VAL 22 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.66 2g57A9 VAL 22 HG23 -0.06 0.03 0.07 -0.04 0.95 0.95 2g57A9 SER 23 H -0.32 -0.09 0.10 -0.55 8.46 7.61 2g57A9 SER 23 HA 0.09 0.24 0.86 -0.75 4.49 4.93 2g57A9 SER 23 HB2 0.05 0.17 0.11 -0.04 3.95 4.24 2g57A9 SER 23 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 2g57A9 HIS 24 H -0.11 -0.11 -0.02 -0.55 8.41 7.62 2g57A9 HIS 24 HA 0.05 0.22 0.84 -0.75 4.63 4.98 2g57A9 HIS 24 HB2 -0.09 -0.01 0.01 -0.04 3.26 3.13 2g57A9 HIS 24 HB3 0.01 0.08 0.12 -0.04 3.20 3.37 2g57A9 HIS 24 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 2g57A9 HIS 24 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 2g57A9 TRP 25 H 0.16 0.06 -0.38 -0.55 7.97 7.27 2g57A9 TRP 25 HA 0.06 0.25 0.63 -0.75 4.62 4.80 2g57A9 TRP 25 HB2 0.04 0.06 0.06 -0.04 3.23 3.34 2g57A9 TRP 25 HB3 0.04 0.06 -0.10 -0.04 3.23 3.19 2g57A9 TRP 25 HD1 0.04 -0.11 -0.40 -0.04 7.22 6.70 2g57A9 TRP 25 HE1 0.02 0.17 -0.12 -0.04 10.20 10.23 2g57A9 TRP 25 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.52 2g57A9 TRP 25 HZ2 0.02 0.03 0.05 -0.04 7.44 7.49 2g57A9 TRP 25 HZ3 0.01 -0.02 0.03 -0.04 7.13 7.12 2g57A9 TRP 25 HH2 0.01 -0.02 0.04 -0.04 7.19 7.18 2g57A9 GLN 26 H 0.38 0.09 -0.49 -0.55 8.47 7.90 2g57A9 GLN 26 HA 0.12 0.23 0.79 -0.75 4.36 4.74 2g57A9 GLN 26 HB2 0.17 0.08 0.02 -0.04 2.15 2.38 2g57A9 GLN 26 HB3 0.07 0.05 -0.02 -0.04 2.02 2.08 2g57A9 GLN 26 HG2 0.07 0.05 -0.04 -0.04 2.40 2.44 2g57A9 GLN 26 HG3 0.29 -0.07 -0.27 -0.04 2.39 2.29 2g57A9 GLN 26 HE21 0.22 0.03 0.05 -0.04 6.97 7.23 2g57A9 GLN 26 HE22 0.17 0.00 -0.01 -0.04 7.69 7.81 2g57A9 GLN 27 H 0.14 0.13 -0.11 -0.55 8.47 8.08 2g57A9 GLN 27 HA 0.32 0.16 0.53 -0.75 4.36 4.61 2g57A9 GLN 27 HB2 0.13 0.05 0.19 -0.04 2.15 2.47 2g57A9 GLN 27 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2g57A9 GLN 27 HG2 -0.12 0.04 0.06 -0.04 2.40 2.34 2g57A9 GLN 27 HG3 -0.00 -0.12 0.05 -0.04 2.39 2.28 2g57A9 GLN 27 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2g57A9 GLN 27 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 2g57A9 GLN 28 H 0.20 -0.12 -1.08 -0.55 8.47 6.93 2g57A9 GLN 28 HA -0.02 0.18 0.65 -0.75 4.36 4.42 2g57A9 GLN 28 HB2 0.05 0.01 0.02 -0.04 2.15 2.20 2g57A9 GLN 28 HB3 0.07 0.10 -0.14 -0.04 2.02 2.01 2g57A9 GLN 28 HG2 0.14 0.17 -0.00 -0.04 2.40 2.67 2g57A9 GLN 28 HG3 0.17 -0.27 -0.27 -0.04 2.39 1.99 2g57A9 GLN 28 HE21 0.11 0.00 -0.08 -0.04 6.97 6.97 2g57A9 GLN 28 HE22 0.10 0.02 -0.06 -0.04 7.69 7.71 2g57A9 SER 29 H 0.16 0.00 -0.20 -0.55 8.46 7.88 2g57A9 SER 29 HA 0.03 0.18 0.65 -0.75 4.49 4.60 2g57A9 SER 29 HB2 0.05 0.03 0.20 -0.04 3.95 4.20 2g57A9 SER 29 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2g57A9 TYR 30 H 0.25 0.11 -0.17 -0.55 8.29 7.93 2g57A9 TYR 30 HA -0.01 0.22 0.73 -0.75 4.56 4.74 2g57A9 TYR 30 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 2g57A9 TYR 30 HB3 -0.01 0.05 0.05 -0.04 2.98 3.03 2g57A9 TYR 30 HD2 0.01 0.04 -0.03 -0.04 7.15 7.12 2g57A9 TYR 30 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 2g57A9 LEU 31 H -0.31 0.09 -0.51 -0.55 8.37 7.09 2g57A9 LEU 31 HA -0.36 0.18 0.57 -0.75 4.35 3.98 2g57A9 LEU 31 HB2 -0.24 0.10 -0.05 -0.04 1.64 1.40 2g57A9 LEU 31 HB3 -0.21 -0.02 0.07 -0.04 1.64 1.43 2g57A9 LEU 31 HG -1.34 -0.10 -0.20 -0.04 1.64 -0.05 2g57A9 LEU 31 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 2g57A9 LEU 31 HD23 -0.38 0.01 -0.06 -0.04 0.89 0.42 2g57A9 ASP 32 H -0.09 0.14 -0.69 -0.55 8.40 7.22 2g57A9 ASP 32 HA -0.06 0.09 0.67 -0.75 4.63 4.58 2g57A9 ASP 32 HB2 -0.04 0.07 -0.15 -0.04 2.71 2.54 2g57A9 ASP 32 HB3 -0.03 0.10 0.05 -0.04 2.70 2.77 2g57A9 GLY 34 H -0.04 0.05 -0.02 -0.55 8.43 7.88 2g57A9 GLY 34 HA2 -0.12 -0.02 0.23 -0.51 4.01 3.60 2g57A9 GLY 34 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 2g57A9 ILE 35 H -0.06 0.07 -0.05 -0.55 8.25 7.67 2g57A9 ILE 35 HA 0.13 0.29 0.83 -0.75 4.18 4.67 2g57A9 ILE 35 HB 0.04 -0.04 0.20 -0.04 1.89 2.05 2g57A9 ILE 35 HG12 -0.03 -0.13 -0.10 -0.04 1.49 1.19 2g57A9 ILE 35 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.07 2g57A9 ILE 35 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 2g57A9 ILE 35 HD13 -0.04 0.00 0.02 -0.04 0.88 0.82 2g57A9 HIS 36 H -0.17 0.07 -0.11 -0.55 8.41 7.65 2g57A9 HIS 36 HA -0.01 0.09 0.20 -0.75 4.63 4.16 2g57A9 HIS 36 HB2 -0.01 0.15 -0.13 -0.04 3.26 3.23 2g57A9 HIS 36 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.18 2g57A9 HIS 36 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 2g57A9 HIS 36 HE1 -0.01 0.04 -0.11 -0.04 7.75 7.63 2g57A9 GLY 38 H 0.06 0.53 0.16 -0.55 8.43 8.64 2g57A9 GLY 38 HA2 0.01 -0.14 0.31 -0.51 4.01 3.68 2g57A9 GLY 38 HA3 0.02 0.13 0.07 -0.51 4.01 3.72 2g57A9 ALA 39 H 0.01 0.28 0.21 -0.55 8.40 8.35 2g57A9 ALA 39 HA 0.00 0.19 0.68 -0.75 4.34 4.45 2g57A9 ALA 39 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 2g57A9 THR 40 H -0.00 -0.08 -0.41 -0.55 8.28 7.25 2g57A9 THR 40 HA -0.00 0.26 0.86 -0.75 4.39 4.75 2g57A9 THR 40 HB -0.00 -0.05 0.02 -0.04 4.32 4.25 2g57A9 THR 40 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2g57A9 THR 41 H -0.00 -0.17 0.00 -0.55 8.28 7.56 2g57A9 THR 41 HA -0.00 0.17 0.37 -0.75 4.39 4.18 2g57A9 THR 41 HB 0.00 0.21 -0.01 -0.04 4.32 4.48 2g57A9 THR 41 HG23 0.00 -0.04 -0.12 -0.04 1.22 1.02 2g57A9 THR 42 H -0.00 0.18 0.10 -0.55 8.28 8.00 2g57A9 THR 42 HA -0.01 0.20 0.43 -0.75 4.39 4.26 2g57A9 THR 42 HB -0.01 0.16 0.10 -0.04 4.32 4.53 2g57A9 THR 42 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.25 2g57A9 ALA 43 H 0.00 -0.24 -0.64 -0.55 8.40 6.98 2g57A9 ALA 43 HA 0.00 0.00 0.26 -0.75 4.34 3.85 2g57A9 ALA 43 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2g57A9 PRO 44 HA -0.00 0.14 0.19 -0.51 4.44 4.26 2g57A9 PRO 44 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 2g57A9 PRO 44 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2g57A9 PRO 44 HG2 0.00 -0.02 0.04 -0.04 2.03 2.02 2g57A9 PRO 44 HG3 -0.00 0.16 0.03 -0.04 2.03 2.18 2g57A9 PRO 44 HD2 0.00 0.04 0.06 -0.04 3.68 3.74 2g57A9 PRO 44 HD3 0.00 0.11 -0.06 -0.04 3.65 3.67