============================================================================= 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 -8.065 4.531 -1.111 -99.200 -91.000 TRP 7 1.040 -8.879 -0.440 2.464 -99.200 -91.000 TRP6 7 1.020 -10.169 0.169 4.342 -99.200 -91.000 TYR 12 0.840 0.351 -5.311 -3.014 -99.200 -91.000 HIS 17 0.900 8.507 -1.779 -3.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A5 LYS 19 H -0.11 -0.08 0.13 -0.55 8.42 7.82 2g57A5 LYS 19 HA -0.05 0.02 0.16 -0.75 4.32 3.70 2g57A5 LYS 19 HB2 -0.03 0.06 0.04 -0.04 1.87 1.90 2g57A5 LYS 19 HB3 -0.05 0.01 0.00 -0.04 1.79 1.71 2g57A5 LYS 19 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2g57A5 LYS 19 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 2g57A5 LYS 19 HD2 -0.03 0.04 -0.13 -0.04 1.69 1.53 2g57A5 LYS 19 HD3 -0.03 -0.09 -0.34 -0.04 1.68 1.18 2g57A5 LYS 19 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 2g57A5 LYS 19 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2g57A5 ALA 20 H -0.12 0.20 0.10 -0.55 8.40 8.04 2g57A5 ALA 20 HA -0.18 0.19 0.60 -0.75 4.34 4.20 2g57A5 ALA 20 HB3 -0.15 0.05 0.11 -0.04 1.41 1.38 2g57A5 ALA 21 H -0.22 -0.17 -0.37 -0.55 8.40 7.09 2g57A5 ALA 21 HA -0.33 0.24 0.68 -0.75 4.34 4.17 2g57A5 ALA 21 HB3 -0.21 0.05 -0.03 -0.04 1.41 1.18 2g57A5 VAL 22 H -0.28 -0.12 -0.10 -0.55 8.24 7.19 2g57A5 VAL 22 HA -1.50 0.28 0.80 -0.75 4.13 2.96 2g57A5 VAL 22 HB -0.10 0.03 0.01 -0.04 2.12 2.01 2g57A5 VAL 22 HG13 0.15 0.03 0.12 -0.04 0.97 1.22 2g57A5 VAL 22 HG23 -0.23 0.01 -0.22 -0.04 0.95 0.47 2g57A5 SER 23 H -0.17 -0.10 0.09 -0.55 8.46 7.74 2g57A5 SER 23 HA 0.22 0.23 0.86 -0.75 4.49 5.05 2g57A5 SER 23 HB2 0.04 0.02 -0.06 -0.04 3.95 3.92 2g57A5 SER 23 HB3 0.02 0.28 0.13 -0.04 3.93 4.32 2g57A5 HIS 24 H 0.14 -0.08 0.04 -0.55 8.41 7.95 2g57A5 HIS 24 HA 0.07 0.22 0.73 -0.75 4.63 4.89 2g57A5 HIS 24 HB2 0.01 0.07 0.11 -0.04 3.26 3.42 2g57A5 HIS 24 HB3 -0.04 0.03 0.05 -0.04 3.20 3.19 2g57A5 HIS 24 HD2 -0.35 -0.36 -0.31 -0.04 6.97 5.90 2g57A5 HIS 24 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.69 2g57A5 TRP 25 H 0.17 0.02 -0.34 -0.55 7.97 7.28 2g57A5 TRP 25 HA -0.26 0.26 0.66 -0.75 4.62 4.52 2g57A5 TRP 25 HB2 -0.11 0.07 0.04 -0.04 3.23 3.20 2g57A5 TRP 25 HB3 -0.28 0.05 -0.07 -0.04 3.23 2.89 2g57A5 TRP 25 HD1 -0.00 -0.21 -0.32 -0.04 7.22 6.64 2g57A5 TRP 25 HE1 0.02 0.30 -0.14 -0.04 10.20 10.34 2g57A5 TRP 25 HE3 -0.02 0.00 -0.02 -0.04 7.59 7.51 2g57A5 TRP 25 HZ2 0.02 0.02 0.05 -0.04 7.44 7.49 2g57A5 TRP 25 HZ3 0.01 0.00 0.01 -0.04 7.13 7.12 2g57A5 TRP 25 HH2 0.02 -0.00 0.03 -0.04 7.19 7.19 2g57A5 GLN 26 H 0.43 0.08 -0.42 -0.55 8.47 8.01 2g57A5 GLN 26 HA 0.05 0.23 0.81 -0.75 4.36 4.69 2g57A5 GLN 26 HB2 0.11 0.06 -0.03 -0.04 2.15 2.24 2g57A5 GLN 26 HB3 0.22 0.08 0.02 -0.04 2.02 2.30 2g57A5 GLN 26 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 2g57A5 GLN 26 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 2g57A5 GLN 26 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.85 2g57A5 GLN 26 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 2g57A5 GLN 27 H 0.19 0.11 -0.20 -0.55 8.47 8.02 2g57A5 GLN 27 HA 0.29 0.15 0.52 -0.75 4.36 4.56 2g57A5 GLN 27 HB2 0.18 0.03 0.17 -0.04 2.15 2.49 2g57A5 GLN 27 HB3 0.13 0.06 0.12 -0.04 2.02 2.28 2g57A5 GLN 27 HG2 0.14 -0.11 -0.03 -0.04 2.40 2.36 2g57A5 GLN 27 HG3 0.12 0.05 -0.14 -0.04 2.39 2.38 2g57A5 GLN 27 HE21 0.09 -0.01 0.02 -0.04 6.97 7.03 2g57A5 GLN 27 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 2g57A5 GLN 28 H 0.16 -0.12 -0.96 -0.55 8.47 7.01 2g57A5 GLN 28 HA -0.05 0.19 0.69 -0.75 4.36 4.44 2g57A5 GLN 28 HB2 -0.02 0.03 0.04 -0.04 2.15 2.16 2g57A5 GLN 28 HB3 0.02 0.08 -0.15 -0.04 2.02 1.93 2g57A5 GLN 28 HG2 0.05 -0.11 -0.20 -0.04 2.40 2.10 2g57A5 GLN 28 HG3 0.02 0.07 -0.25 -0.04 2.39 2.19 2g57A5 GLN 28 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2g57A5 GLN 28 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 2g57A5 SER 29 H 0.13 -0.03 -0.25 -0.55 8.46 7.77 2g57A5 SER 29 HA -0.01 0.19 0.63 -0.75 4.49 4.55 2g57A5 SER 29 HB2 -0.03 0.25 0.19 -0.04 3.95 4.32 2g57A5 SER 29 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2g57A5 TYR 30 H 0.24 0.09 -0.28 -0.55 8.29 7.78 2g57A5 TYR 30 HA -0.00 0.24 0.81 -0.75 4.56 4.85 2g57A5 TYR 30 HB2 0.01 0.02 0.09 -0.04 3.06 3.13 2g57A5 TYR 30 HB3 -0.00 0.05 0.01 -0.04 2.98 3.00 2g57A5 TYR 30 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 2g57A5 TYR 30 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 2g57A5 LEU 31 H -0.31 0.11 -0.45 -0.55 8.37 7.18 2g57A5 LEU 31 HA -0.30 0.15 0.58 -0.75 4.35 4.03 2g57A5 LEU 31 HB2 -0.30 0.12 -0.00 -0.04 1.64 1.41 2g57A5 LEU 31 HB3 -0.40 -0.01 0.13 -0.04 1.64 1.32 2g57A5 LEU 31 HG -1.19 -0.09 -0.16 -0.04 1.64 0.16 2g57A5 LEU 31 HD13 -0.17 0.02 0.07 -0.04 0.93 0.80 2g57A5 LEU 31 HD23 -0.32 0.01 -0.05 -0.04 0.89 0.49 2g57A5 ASP 32 H -0.08 0.13 -0.74 -0.55 8.40 7.16 2g57A5 ASP 32 HA -0.04 0.09 0.60 -0.75 4.63 4.53 2g57A5 ASP 32 HB2 -0.08 0.08 -0.20 -0.04 2.71 2.48 2g57A5 ASP 32 HB3 -0.04 0.09 0.00 -0.04 2.70 2.71 2g57A5 GLY 34 H 0.03 0.01 -0.04 -0.55 8.43 7.88 2g57A5 GLY 34 HA2 0.02 -0.14 0.12 -0.51 4.01 3.50 2g57A5 GLY 34 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 2g57A5 ILE 35 H 0.07 -0.12 0.06 -0.55 8.25 7.71 2g57A5 ILE 35 HA -0.02 0.29 0.94 -0.75 4.18 4.63 2g57A5 ILE 35 HB -0.04 0.00 -0.00 -0.04 1.89 1.81 2g57A5 ILE 35 HG12 0.01 0.15 -0.25 -0.04 1.49 1.36 2g57A5 ILE 35 HG13 0.04 -0.14 -0.24 -0.04 1.21 0.82 2g57A5 ILE 35 HG23 -0.09 0.02 0.01 -0.04 0.93 0.84 2g57A5 ILE 35 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2g57A5 HIS 36 H 0.19 -0.03 0.06 -0.55 8.41 8.08 2g57A5 HIS 36 HA -0.02 0.27 0.50 -0.75 4.63 4.63 2g57A5 HIS 36 HB2 -0.03 -0.10 0.06 -0.04 3.26 3.15 2g57A5 HIS 36 HB3 -0.03 0.10 0.10 -0.04 3.20 3.32 2g57A5 HIS 36 HD2 -0.07 -0.09 0.03 -0.04 6.97 6.79 2g57A5 HIS 36 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69 2g57A5 GLY 38 H 0.04 0.08 -0.17 -0.55 8.43 7.82 2g57A5 GLY 38 HA2 0.02 0.03 0.07 -0.51 4.01 3.62 2g57A5 GLY 38 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 2g57A5 ALA 39 H 0.06 0.03 -1.35 -0.55 8.40 6.59 2g57A5 ALA 39 HA -0.01 0.11 0.29 -0.75 4.34 3.98 2g57A5 ALA 39 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.34 2g57A5 THR 40 H 0.02 0.02 -0.85 -0.55 8.28 6.92 2g57A5 THR 40 HA 0.01 0.02 0.20 -0.75 4.39 3.86 2g57A5 THR 40 HB 0.02 0.03 -0.36 -0.04 4.32 3.97 2g57A5 THR 40 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2g57A5 THR 41 H 0.00 -0.05 -0.46 -0.55 8.28 7.23 2g57A5 THR 41 HA -0.00 0.07 0.30 -0.75 4.39 4.00 2g57A5 THR 41 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 2g57A5 THR 41 HG23 -0.00 0.06 0.18 -0.04 1.22 1.42 2g57A5 THR 42 H -0.00 0.36 0.25 -0.55 8.28 8.34 2g57A5 THR 42 HA -0.01 0.05 0.28 -0.75 4.39 3.96 2g57A5 THR 42 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2g57A5 THR 42 HG23 -0.00 -0.03 -0.17 -0.04 1.22 0.97 2g57A5 ALA 43 H -0.01 -0.12 -0.95 -0.55 8.40 6.77 2g57A5 ALA 43 HA -0.02 0.05 0.23 -0.75 4.34 3.85 2g57A5 ALA 43 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 2g57A5 PRO 44 HA -0.01 0.13 0.19 -0.51 4.44 4.24 2g57A5 PRO 44 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 2g57A5 PRO 44 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 2g57A5 PRO 44 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.01 2g57A5 PRO 44 HG3 -0.00 0.14 0.03 -0.04 2.03 2.15 2g57A5 PRO 44 HD2 -0.01 0.05 0.06 -0.04 3.68 3.75 2g57A5 PRO 44 HD3 -0.01 0.16 0.01 -0.04 3.65 3.77