============================================================================= 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 -10.139 3.166 -1.205 -99.200 -91.000 TRP 7 1.040 -8.784 -1.219 3.063 -99.200 -91.000 TRP6 7 1.020 -9.845 -0.625 5.081 -99.200 -91.000 TYR 12 0.840 0.079 -5.167 -3.335 -99.200 -91.000 HIS 17 0.900 12.998 -6.667 -3.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A10 LYS 19 H -0.10 -0.03 0.07 -0.55 8.42 7.80 2g57A10 LYS 19 HA -0.07 0.03 0.20 -0.75 4.32 3.73 2g57A10 LYS 19 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 2g57A10 LYS 19 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 2g57A10 LYS 19 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 2g57A10 LYS 19 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 2g57A10 LYS 19 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 2g57A10 LYS 19 HD3 -0.02 0.04 0.01 -0.04 1.68 1.66 2g57A10 LYS 19 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 2g57A10 LYS 19 HE3 -0.02 0.04 0.01 -0.04 2.99 2.97 2g57A10 ALA 20 H -0.09 0.22 0.11 -0.55 8.40 8.09 2g57A10 ALA 20 HA -0.10 0.15 0.46 -0.75 4.34 4.09 2g57A10 ALA 20 HB3 -0.11 0.05 0.10 -0.04 1.41 1.40 2g57A10 ALA 21 H -0.19 -0.03 -0.40 -0.55 8.40 7.24 2g57A10 ALA 21 HA -0.76 0.27 0.84 -0.75 4.34 3.93 2g57A10 ALA 21 HB3 -0.18 0.03 0.03 -0.04 1.41 1.25 2g57A10 VAL 22 H -0.20 0.13 -0.29 -0.55 8.24 7.33 2g57A10 VAL 22 HA -0.97 0.24 0.78 -0.75 4.13 3.43 2g57A10 VAL 22 HB -0.19 0.02 -0.01 -0.04 2.12 1.89 2g57A10 VAL 22 HG13 -0.29 0.02 0.06 -0.04 0.97 0.71 2g57A10 VAL 22 HG23 -0.23 -0.01 -0.24 -0.04 0.95 0.43 2g57A10 SER 23 H -0.10 0.22 0.14 -0.55 8.46 8.17 2g57A10 SER 23 HA 0.10 0.22 0.95 -0.75 4.49 5.00 2g57A10 SER 23 HB2 0.06 -0.01 0.18 -0.04 3.95 4.14 2g57A10 SER 23 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 2g57A10 HIS 24 H 0.21 0.09 -0.18 -0.55 8.41 7.98 2g57A10 HIS 24 HA 0.07 0.20 0.78 -0.75 4.63 4.92 2g57A10 HIS 24 HB2 0.03 0.04 0.15 -0.04 3.26 3.44 2g57A10 HIS 24 HB3 -0.02 0.08 0.06 -0.04 3.20 3.28 2g57A10 HIS 24 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 2g57A10 HIS 24 HE1 -0.14 0.14 -0.10 -0.04 7.75 7.61 2g57A10 TRP 25 H 0.26 0.09 -0.42 -0.55 7.97 7.35 2g57A10 TRP 25 HA -0.19 0.28 0.76 -0.75 4.62 4.72 2g57A10 TRP 25 HB2 -0.10 0.06 0.04 -0.04 3.23 3.19 2g57A10 TRP 25 HB3 -0.25 0.03 -0.12 -0.04 3.23 2.85 2g57A10 TRP 25 HD1 0.01 -0.27 -0.16 -0.04 7.22 6.75 2g57A10 TRP 25 HE1 0.02 -0.00 0.07 -0.04 10.20 10.24 2g57A10 TRP 25 HE3 -0.02 -0.00 -0.03 -0.04 7.59 7.50 2g57A10 TRP 25 HZ2 0.01 -0.01 0.03 -0.04 7.44 7.44 2g57A10 TRP 25 HZ3 0.01 0.00 0.00 -0.04 7.13 7.11 2g57A10 TRP 25 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2g57A10 GLN 26 H 0.45 0.06 -0.23 -0.55 8.47 8.21 2g57A10 GLN 26 HA 0.05 0.24 0.83 -0.75 4.36 4.73 2g57A10 GLN 26 HB2 0.16 0.08 0.01 -0.04 2.15 2.36 2g57A10 GLN 26 HB3 0.24 0.06 0.06 -0.04 2.02 2.33 2g57A10 GLN 26 HG2 0.04 -0.06 0.08 -0.04 2.40 2.42 2g57A10 GLN 26 HG3 0.04 0.05 0.01 -0.04 2.39 2.45 2g57A10 GLN 26 HE21 -0.07 0.02 -0.04 -0.04 6.97 6.84 2g57A10 GLN 26 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2g57A10 GLN 27 H 0.19 0.10 -0.15 -0.55 8.47 8.07 2g57A10 GLN 27 HA 0.16 0.14 0.51 -0.75 4.36 4.42 2g57A10 GLN 27 HB2 0.14 0.04 0.18 -0.04 2.15 2.47 2g57A10 GLN 27 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 2g57A10 GLN 27 HG2 0.15 -0.17 -0.08 -0.04 2.40 2.26 2g57A10 GLN 27 HG3 0.13 0.06 -0.15 -0.04 2.39 2.39 2g57A10 GLN 27 HE21 0.09 -0.01 0.03 -0.04 6.97 7.03 2g57A10 GLN 27 HE22 0.12 0.05 0.03 -0.04 7.69 7.84 2g57A10 GLN 28 H 0.19 -0.12 -1.10 -0.55 8.47 6.89 2g57A10 GLN 28 HA 0.03 0.18 0.62 -0.75 4.36 4.44 2g57A10 GLN 28 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 2g57A10 GLN 28 HB3 0.06 0.08 -0.18 -0.04 2.02 1.94 2g57A10 GLN 28 HG2 0.09 -0.18 -0.34 -0.04 2.40 1.92 2g57A10 GLN 28 HG3 0.04 0.08 -0.29 -0.04 2.39 2.18 2g57A10 GLN 28 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2g57A10 GLN 28 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 2g57A10 SER 29 H 0.15 0.01 -0.20 -0.55 8.46 7.87 2g57A10 SER 29 HA -0.02 0.24 0.83 -0.75 4.49 4.79 2g57A10 SER 29 HB2 -0.05 0.19 0.12 -0.04 3.95 4.17 2g57A10 SER 29 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.03 2g57A10 TYR 30 H 0.27 0.11 -0.07 -0.55 8.29 8.05 2g57A10 TYR 30 HA -0.02 0.21 0.74 -0.75 4.56 4.73 2g57A10 TYR 30 HB2 -0.00 0.01 0.11 -0.04 3.06 3.13 2g57A10 TYR 30 HB3 -0.00 0.08 0.09 -0.04 2.98 3.11 2g57A10 TYR 30 HD2 0.01 0.00 -0.03 -0.04 7.15 7.09 2g57A10 TYR 30 HE2 0.02 0.12 -0.09 -0.04 6.85 6.86 2g57A10 LEU 31 H -0.37 0.08 -0.39 -0.55 8.37 7.14 2g57A10 LEU 31 HA -0.38 0.13 0.55 -0.75 4.35 3.90 2g57A10 LEU 31 HB2 -0.24 0.04 0.08 -0.04 1.64 1.48 2g57A10 LEU 31 HB3 -0.57 0.00 -0.00 -0.04 1.64 1.03 2g57A10 LEU 31 HG -0.28 -0.22 -0.26 -0.04 1.64 0.84 2g57A10 LEU 31 HD13 -0.11 0.04 -0.22 -0.04 0.93 0.60 2g57A10 LEU 31 HD23 -0.14 0.02 0.02 -0.04 0.89 0.75 2g57A10 ASP 32 H -0.11 0.08 -0.80 -0.55 8.40 7.02 2g57A10 ASP 32 HA -0.08 0.23 0.52 -0.75 4.63 4.56 2g57A10 ASP 32 HB2 -0.06 0.03 -0.03 -0.04 2.71 2.61 2g57A10 ASP 32 HB3 -0.05 0.03 0.05 -0.04 2.70 2.68 2g57A10 GLY 34 H -0.02 0.05 -0.04 -0.55 8.43 7.87 2g57A10 GLY 34 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 2g57A10 GLY 34 HA3 0.00 -0.11 0.16 -0.51 4.01 3.55 2g57A10 ILE 35 H -0.00 0.03 0.01 -0.55 8.25 7.74 2g57A10 ILE 35 HA -0.06 -0.07 0.36 -0.75 4.18 3.66 2g57A10 ILE 35 HB -0.07 0.34 0.03 -0.04 1.89 2.14 2g57A10 ILE 35 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.27 2g57A10 ILE 35 HG13 -0.08 -0.18 -0.37 -0.04 1.21 0.54 2g57A10 ILE 35 HG23 -0.26 -0.02 -0.08 -0.04 0.93 0.54 2g57A10 ILE 35 HD13 -0.10 0.06 -0.02 -0.04 0.88 0.78 2g57A10 HIS 36 H 0.22 0.10 0.04 -0.55 8.41 8.22 2g57A10 HIS 36 HA -0.00 0.10 0.25 -0.75 4.63 4.22 2g57A10 HIS 36 HB2 -0.01 0.25 -0.15 -0.04 3.26 3.31 2g57A10 HIS 36 HB3 -0.00 -0.07 -0.07 -0.04 3.20 3.01 2g57A10 HIS 36 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.89 2g57A10 HIS 36 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 2g57A10 GLY 38 H 0.06 0.11 0.15 -0.55 8.43 8.20 2g57A10 GLY 38 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 2g57A10 GLY 38 HA3 0.02 0.01 0.20 -0.51 4.01 3.74 2g57A10 ALA 39 H 0.10 0.46 -1.16 -0.55 8.40 7.26 2g57A10 ALA 39 HA 0.04 0.09 0.67 -0.75 4.34 4.38 2g57A10 ALA 39 HB3 0.06 0.07 0.10 -0.04 1.41 1.59 2g57A10 THR 40 H 0.02 -0.10 -0.37 -0.55 8.28 7.28 2g57A10 THR 40 HA 0.00 0.25 0.91 -0.75 4.39 4.80 2g57A10 THR 40 HB 0.00 0.29 -0.04 -0.04 4.32 4.54 2g57A10 THR 40 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2g57A10 THR 41 H 0.01 0.02 -0.01 -0.55 8.28 7.75 2g57A10 THR 41 HA 0.00 0.23 0.83 -0.75 4.39 4.70 2g57A10 THR 41 HB 0.00 0.02 0.12 -0.04 4.32 4.43 2g57A10 THR 41 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 2g57A10 THR 42 H 0.01 0.09 -0.10 -0.55 8.28 7.73 2g57A10 THR 42 HA 0.00 0.14 0.60 -0.75 4.39 4.39 2g57A10 THR 42 HB 0.01 0.01 0.10 -0.04 4.32 4.40 2g57A10 THR 42 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 2g57A10 ALA 43 H 0.00 0.02 -0.70 -0.55 8.40 7.18 2g57A10 ALA 43 HA -0.00 0.08 0.40 -0.75 4.34 4.07 2g57A10 ALA 43 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 2g57A10 PRO 44 HA -0.00 0.09 0.21 -0.51 4.44 4.22 2g57A10 PRO 44 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 2g57A10 PRO 44 HB3 -0.00 0.00 0.03 -0.04 2.02 2.01 2g57A10 PRO 44 HG2 -0.00 0.11 0.01 -0.04 2.03 2.11 2g57A10 PRO 44 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 2g57A10 PRO 44 HD2 0.00 0.05 -0.37 -0.04 3.68 3.31 2g57A10 PRO 44 HD3 -0.00 0.11 0.01 -0.04 3.65 3.73