============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 12 0.840 -18.862 0.200 0.195 -99.200 -91.000 HIS 13 0.900 -18.110 -8.882 5.033 -99.200 -91.000 PHE 24 1.000 -4.888 -0.684 4.061 -99.200 -91.000 HIS 25 0.900 -11.874 -0.028 -1.801 -99.200 -91.000 PHE 29 1.000 -3.537 -6.863 1.912 -99.200 -91.000 HIS 30 0.900 -2.586 -3.512 -5.854 -99.200 -91.000 HIS 46 0.900 8.161 -0.035 11.118 -99.200 -91.000 TYR 51 0.840 5.501 0.950 2.002 -99.200 -91.000 TYR 56 0.840 9.914 -3.745 5.912 -99.200 -91.000 TYR 60 0.840 11.310 0.678 7.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o10A1 GLY 7 HA2 0.03 -0.08 0.16 -0.51 4.01 3.62 2o10A1 GLY 7 HA3 0.04 -0.06 0.28 -0.51 4.01 3.77 2o10A1 ALA 8 H -0.09 0.40 0.21 -0.55 8.40 8.37 2o10A1 ALA 8 HA -0.07 0.25 0.90 -0.75 4.34 4.66 2o10A1 ALA 8 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.28 2o10A1 LYS 9 H -0.14 0.24 0.20 -0.55 8.42 8.16 2o10A1 LYS 9 HA -0.18 -0.01 1.00 -0.75 4.32 4.38 2o10A1 LYS 9 HB2 -0.10 0.16 -0.08 -0.04 1.87 1.80 2o10A1 LYS 9 HB3 -0.09 -0.01 -0.16 -0.04 1.79 1.48 2o10A1 LYS 9 HG2 -0.09 -0.08 0.01 -0.04 1.46 1.25 2o10A1 LYS 9 HG3 -0.13 0.07 -0.15 -0.04 1.46 1.21 2o10A1 LYS 9 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 2o10A1 LYS 9 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 2o10A1 LYS 9 HE2 -0.07 0.15 -0.07 -0.04 2.99 2.96 2o10A1 LYS 9 HE3 -0.07 0.01 -0.10 -0.04 2.99 2.80 2o10A1 CYS 10 H -0.22 0.58 0.12 -0.55 8.50 8.43 2o10A1 CYS 10 HA -0.37 0.14 0.40 -0.75 4.58 3.99 2o10A1 CYS 10 HB2 -0.53 0.07 0.01 -0.04 2.97 2.47 2o10A1 CYS 10 HB3 -0.15 0.08 0.17 -0.04 2.97 3.03 2o10A1 GLY 11 H -0.49 0.30 0.32 -0.55 8.43 8.02 2o10A1 GLY 11 HA2 -0.20 0.15 0.62 -0.51 4.01 4.07 2o10A1 GLY 11 HA3 -0.47 -0.01 0.32 -0.51 4.01 3.34 2o10A1 ALA 12 H 0.01 -0.22 -0.27 -0.55 8.40 7.37 2o10A1 ALA 12 HA 0.06 0.26 0.91 -0.75 4.34 4.81 2o10A1 ALA 12 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 2o10A1 CYS 13 H -0.01 -0.16 0.08 -0.55 8.50 7.86 2o10A1 CYS 13 HA 0.03 0.13 0.46 -0.75 4.58 4.44 2o10A1 CYS 13 HB2 -0.01 0.04 0.09 -0.04 2.97 3.05 2o10A1 CYS 13 HB3 0.06 -0.14 0.19 -0.04 2.97 3.05 2o10A1 GLU 14 H 0.02 0.13 0.17 -0.55 8.60 8.37 2o10A1 GLU 14 HA -0.02 0.29 0.80 -0.75 4.29 4.60 2o10A1 GLU 14 HB2 0.00 -0.02 0.12 -0.04 2.09 2.16 2o10A1 GLU 14 HB3 -0.00 0.06 0.13 -0.04 1.99 2.14 2o10A1 GLU 14 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2o10A1 GLU 14 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2o10A1 LYS 15 H 0.01 -0.13 -0.17 -0.55 8.42 7.58 2o10A1 LYS 15 HA 0.02 0.19 0.67 -0.75 4.32 4.44 2o10A1 LYS 15 HB2 0.16 -0.02 -0.01 -0.04 1.87 1.96 2o10A1 LYS 15 HB3 0.09 0.03 0.14 -0.04 1.79 2.00 2o10A1 LYS 15 HG2 0.05 0.08 -0.01 -0.04 1.46 1.55 2o10A1 LYS 15 HG3 0.05 -0.19 0.08 -0.04 1.46 1.36 2o10A1 LYS 15 HD2 0.13 -0.03 0.02 -0.04 1.69 1.77 2o10A1 LYS 15 HD3 0.07 0.05 0.02 -0.04 1.68 1.77 2o10A1 LYS 15 HE2 0.05 0.03 0.01 -0.04 2.99 3.05 2o10A1 LYS 15 HE3 0.04 0.04 0.01 -0.04 2.99 3.05 2o10A1 THR 16 H 0.00 0.10 0.15 -0.55 8.28 7.99 2o10A1 THR 16 HA -0.17 0.22 0.73 -0.75 4.39 4.41 2o10A1 THR 16 HB -0.53 0.02 -0.09 -0.04 4.32 3.67 2o10A1 THR 16 HG23 -0.04 0.08 -0.03 -0.04 1.22 1.19 2o10A1 VAL 17 H -0.30 0.67 -0.03 -0.55 8.24 8.02 2o10A1 VAL 17 HA -0.11 0.09 0.80 -0.75 4.13 4.16 2o10A1 VAL 17 HB -0.24 0.00 -0.34 -0.04 2.12 1.50 2o10A1 VAL 17 HG13 -0.05 -0.01 -0.44 -0.04 0.97 0.43 2o10A1 VAL 17 HG23 -0.74 0.01 -0.38 -0.04 0.95 -0.20 2o10A1 TYR 18 H 0.02 0.10 0.04 -0.55 8.29 7.89 2o10A1 TYR 18 HA 0.05 0.31 0.94 -0.75 4.56 5.11 2o10A1 TYR 18 HB2 0.06 -0.17 0.01 -0.04 3.06 2.92 2o10A1 TYR 18 HB3 0.06 0.06 0.14 -0.04 2.98 3.20 2o10A1 TYR 18 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.10 2o10A1 TYR 18 HE2 0.03 0.04 -0.06 -0.04 6.85 6.83 2o10A1 HIS 19 H 0.28 0.25 0.14 -0.55 8.41 8.53 2o10A1 HIS 19 HA 0.05 0.12 0.41 -0.75 4.63 4.45 2o10A1 HIS 19 HB2 0.04 0.05 0.11 -0.04 3.26 3.43 2o10A1 HIS 19 HB3 0.05 0.00 0.09 -0.04 3.20 3.30 2o10A1 HIS 19 HD2 0.02 -0.00 -0.19 -0.04 6.97 6.75 2o10A1 HIS 19 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2o10A1 ALA 20 H 0.22 -0.03 -0.45 -0.55 8.40 7.59 2o10A1 ALA 20 HA 0.08 0.10 0.33 -0.75 4.34 4.10 2o10A1 ALA 20 HB3 0.11 -0.00 0.03 -0.04 1.41 1.50 2o10A1 GLU 21 H 0.12 0.15 -0.29 -0.55 8.60 8.03 2o10A1 GLU 21 HA -0.00 0.29 0.71 -0.75 4.29 4.53 2o10A1 GLU 21 HB2 0.06 -0.23 0.27 -0.04 2.09 2.15 2o10A1 GLU 21 HB3 0.04 0.14 -0.11 -0.04 1.99 2.02 2o10A1 GLU 21 HG2 0.11 0.02 0.01 -0.04 2.34 2.44 2o10A1 GLU 21 HG3 0.27 -0.07 0.17 -0.04 2.34 2.67 2o10A1 GLU 22 H -0.06 0.30 -0.18 -0.55 8.60 8.11 2o10A1 GLU 22 HA 0.00 0.14 0.59 -0.75 4.29 4.27 2o10A1 GLU 22 HB2 0.00 0.14 -0.24 -0.04 2.09 1.95 2o10A1 GLU 22 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 2o10A1 GLU 22 HG2 -0.04 -0.03 -0.53 -0.04 2.34 1.70 2o10A1 GLU 22 HG3 -0.05 -0.05 -0.24 -0.04 2.34 1.95 2o10A1 ILE 23 H 0.01 0.84 0.28 -0.55 8.25 8.82 2o10A1 ILE 23 HA -0.13 0.16 0.83 -0.75 4.18 4.29 2o10A1 ILE 23 HB -0.16 0.02 0.02 -0.04 1.89 1.73 2o10A1 ILE 23 HG12 -0.32 0.03 -0.04 -0.04 1.49 1.12 2o10A1 ILE 23 HG13 -0.15 -0.03 -0.34 -0.04 1.21 0.64 2o10A1 ILE 23 HG23 -0.86 -0.01 -0.25 -0.04 0.93 -0.23 2o10A1 ILE 23 HD13 -0.46 -0.01 -0.06 -0.04 0.88 0.31 2o10A1 GLN 24 H -0.05 0.21 -0.04 -0.55 8.47 8.04 2o10A1 GLN 24 HA 0.04 0.26 0.70 -0.75 4.36 4.60 2o10A1 GLN 24 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 2o10A1 GLN 24 HB3 0.01 0.04 -0.20 -0.04 2.02 1.83 2o10A1 GLN 24 HG2 -0.03 -0.00 -0.26 -0.04 2.40 2.07 2o10A1 GLN 24 HG3 -0.02 -0.03 -0.23 -0.04 2.39 2.06 2o10A1 GLN 24 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.78 2o10A1 GLN 24 HE22 0.02 0.02 -0.08 -0.04 7.69 7.60 2o10A1 CYS 25 H 0.30 0.60 0.22 -0.55 8.50 9.07 2o10A1 CYS 25 HA 0.14 0.15 0.86 -0.75 4.58 4.98 2o10A1 CYS 25 HB2 0.43 -0.00 -0.11 -0.04 2.97 3.25 2o10A1 CYS 25 HB3 0.45 0.03 0.07 -0.04 2.97 3.48 2o10A1 ASN 26 H 0.08 0.20 0.03 -0.55 8.53 8.30 2o10A1 ASN 26 HA 0.05 0.04 0.35 -0.75 4.76 4.44 2o10A1 ASN 26 HB2 0.07 -0.04 -0.19 -0.04 2.88 2.68 2o10A1 ASN 26 HB3 0.11 0.09 0.16 -0.04 2.79 3.11 2o10A1 ASN 26 HD21 0.05 -0.07 0.00 -0.04 7.03 6.98 2o10A1 ASN 26 HD22 0.02 0.09 0.05 -0.04 7.74 7.85 2o10A1 GLY 27 H 0.07 0.43 0.37 -0.55 8.43 8.75 2o10A1 GLY 27 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 2o10A1 GLY 27 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2o10A1 ARG 28 H 0.03 0.45 0.15 -0.55 8.46 8.53 2o10A1 ARG 28 HA -0.17 0.18 0.94 -0.75 4.34 4.53 2o10A1 ARG 28 HB2 -0.15 0.04 -0.06 -0.04 1.90 1.69 2o10A1 ARG 28 HB3 -0.28 0.02 0.11 -0.04 1.80 1.61 2o10A1 ARG 28 HG2 -0.57 0.01 0.03 -0.04 1.67 1.09 2o10A1 ARG 28 HG3 -0.98 0.02 -0.21 -0.04 1.67 0.46 2o10A1 ARG 28 HD2 -0.26 -0.13 0.17 -0.04 3.22 2.96 2o10A1 ARG 28 HD3 -0.19 0.00 0.05 -0.04 3.22 3.04 2o10A1 SER 29 H -0.26 0.21 0.12 -0.55 8.46 7.98 2o10A1 SER 29 HA -0.12 0.17 0.65 -0.75 4.49 4.43 2o10A1 SER 29 HB2 -0.20 0.02 0.02 -0.04 3.95 3.75 2o10A1 SER 29 HB3 -0.12 -0.03 -0.16 -0.04 3.93 3.57 2o10A1 PHE 30 H 0.08 0.80 0.36 -0.55 8.34 9.03 2o10A1 PHE 30 HA -0.12 -0.06 0.97 -0.75 4.62 4.66 2o10A1 PHE 30 HB2 0.14 0.05 0.06 -0.04 3.15 3.36 2o10A1 PHE 30 HB3 0.08 0.05 -0.08 -0.04 3.06 3.06 2o10A1 PHE 30 HD2 0.03 -0.01 0.03 -0.04 7.28 7.28 2o10A1 PHE 30 HE2 -0.01 0.11 -0.02 -0.04 7.38 7.41 2o10A1 PHE 30 HZ -0.04 0.08 -0.03 -0.04 7.32 7.29 2o10A1 HIS 31 H -0.01 0.05 0.13 -0.55 8.41 8.04 2o10A1 HIS 31 HA 0.04 0.40 0.76 -0.75 4.63 5.07 2o10A1 HIS 31 HB2 0.06 -0.01 0.11 -0.04 3.26 3.38 2o10A1 HIS 31 HB3 0.05 -0.12 0.09 -0.04 3.20 3.18 2o10A1 HIS 31 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 2o10A1 HIS 31 HE1 -0.02 -0.02 -0.12 -0.04 7.75 7.55 2o10A1 LYS 32 H 0.14 0.40 0.30 -0.55 8.42 8.70 2o10A1 LYS 32 HA 0.10 0.12 0.49 -0.75 4.32 4.27 2o10A1 LYS 32 HB2 0.02 0.07 0.07 -0.04 1.87 1.99 2o10A1 LYS 32 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 2o10A1 LYS 32 HG2 0.07 -0.00 -0.15 -0.04 1.46 1.34 2o10A1 LYS 32 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 2o10A1 LYS 32 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2o10A1 LYS 32 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2o10A1 LYS 32 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 2o10A1 LYS 32 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 2o10A1 THR 33 H 0.13 0.05 -0.24 -0.55 8.28 7.67 2o10A1 THR 33 HA 0.17 0.18 0.54 -0.75 4.39 4.52 2o10A1 THR 33 HB 0.10 0.07 0.09 -0.04 4.32 4.53 2o10A1 THR 33 HG23 0.05 0.01 0.00 -0.04 1.22 1.24 2o10A1 CYS 34 H 0.16 0.34 -0.64 -0.55 8.50 7.82 2o10A1 CYS 34 HA -0.24 0.27 0.83 -0.75 4.58 4.69 2o10A1 CYS 34 HB2 0.15 -0.13 0.10 -0.04 2.97 3.05 2o10A1 CYS 34 HB3 0.04 0.06 0.16 -0.04 2.97 3.18 2o10A1 PHE 35 H 0.15 0.17 -0.22 -0.55 8.34 7.89 2o10A1 PHE 35 HA -0.23 0.09 0.38 -0.75 4.62 4.10 2o10A1 PHE 35 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 2o10A1 PHE 35 HB3 0.01 0.06 0.04 -0.04 3.06 3.12 2o10A1 PHE 35 HD2 -0.11 0.05 -0.08 -0.04 7.28 7.10 2o10A1 PHE 35 HE2 -0.07 -0.05 -0.24 -0.04 7.38 6.98 2o10A1 PHE 35 HZ -0.05 0.02 -0.15 -0.04 7.32 7.09 2o10A1 HIS 36 H -0.33 0.02 -0.55 -0.55 8.41 7.01 2o10A1 HIS 36 HA -0.22 -0.04 0.58 -0.75 4.63 4.20 2o10A1 HIS 36 HB2 -0.04 0.26 -0.20 -0.04 3.26 3.25 2o10A1 HIS 36 HB3 -0.01 -0.11 0.04 -0.04 3.20 3.08 2o10A1 HIS 36 HD2 -0.00 0.04 -0.31 -0.04 6.97 6.65 2o10A1 HIS 36 HE1 0.04 0.14 0.05 -0.04 7.75 7.94 2o10A1 CYS 37 H 0.08 0.71 0.08 -0.55 8.50 8.82 2o10A1 CYS 37 HA -0.04 0.03 0.16 -0.75 4.58 3.98 2o10A1 CYS 37 HB2 0.04 0.11 0.18 -0.04 2.97 3.26 2o10A1 CYS 37 HB3 0.08 -0.19 0.15 -0.04 2.97 2.97 2o10A1 MET 38 H 0.02 0.28 0.25 -0.55 8.47 8.47 2o10A1 MET 38 HA 0.02 0.20 0.55 -0.75 4.52 4.54 2o10A1 MET 38 HB2 0.11 -0.04 0.15 -0.04 2.15 2.32 2o10A1 MET 38 HB3 0.08 0.03 0.11 -0.04 2.03 2.20 2o10A1 MET 38 HG2 -0.20 0.06 0.11 -0.04 2.63 2.56 2o10A1 MET 38 HG3 -0.13 -0.04 0.10 -0.04 2.56 2.46 2o10A1 MET 38 HE3 -0.10 -0.02 -0.03 -0.04 2.10 1.92 2o10A1 ALA 39 H 0.26 -0.18 -0.13 -0.55 8.40 7.80 2o10A1 ALA 39 HA 0.05 0.24 0.52 -0.75 4.34 4.40 2o10A1 ALA 39 HB3 -0.15 -0.04 0.07 -0.04 1.41 1.24 2o10A1 CYS 40 H 0.06 -0.20 -0.05 -0.55 8.50 7.77 2o10A1 CYS 40 HA 0.02 0.34 0.97 -0.75 4.58 5.16 2o10A1 CYS 40 HB2 0.01 0.12 0.08 -0.04 2.97 3.14 2o10A1 CYS 40 HB3 0.01 0.06 0.06 -0.04 2.97 3.05 2o10A1 ARG 41 H 0.04 -0.38 0.22 -0.55 8.46 7.79 2o10A1 ARG 41 HA 0.18 0.39 0.13 -0.75 4.34 4.28 2o10A1 ARG 41 HB2 0.05 0.34 0.05 -0.04 1.90 2.29 2o10A1 ARG 41 HB3 -0.00 -0.09 -0.07 -0.04 1.80 1.60 2o10A1 ARG 41 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 2o10A1 ARG 41 HG3 -0.05 -0.09 0.10 -0.04 1.67 1.59 2o10A1 ARG 41 HD2 0.32 -0.06 0.00 -0.04 3.22 3.44 2o10A1 ARG 41 HD3 0.27 0.13 -0.02 -0.04 3.22 3.56 2o10A1 LYS 42 H 0.03 -0.34 0.23 -0.55 8.42 7.78 2o10A1 LYS 42 HA -0.03 0.12 0.37 -0.75 4.32 4.03 2o10A1 LYS 42 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2o10A1 LYS 42 HB3 0.02 -0.16 0.15 -0.04 1.79 1.75 2o10A1 LYS 42 HG2 -0.00 0.15 -0.29 -0.04 1.46 1.28 2o10A1 LYS 42 HG3 -0.01 0.05 0.07 -0.04 1.46 1.54 2o10A1 LYS 42 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2o10A1 LYS 42 HD3 0.01 -0.18 0.02 -0.04 1.68 1.49 2o10A1 LYS 42 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 2o10A1 LYS 42 HE3 -0.00 0.06 0.02 -0.04 2.99 3.03 2o10A1 ALA 43 H -0.04 0.14 0.19 -0.55 8.40 8.14 2o10A1 ALA 43 HA 0.06 0.05 0.60 -0.75 4.34 4.30 2o10A1 ALA 43 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2o10A1 LEU 44 H 0.02 0.15 0.15 -0.55 8.37 8.15 2o10A1 LEU 44 HA -0.01 0.06 0.59 -0.75 4.35 4.23 2o10A1 LEU 44 HB2 -0.34 0.17 0.04 -0.04 1.64 1.47 2o10A1 LEU 44 HB3 -0.17 0.08 -0.09 -0.04 1.64 1.41 2o10A1 LEU 44 HG -0.20 0.07 -0.19 -0.04 1.64 1.27 2o10A1 LEU 44 HD13 -0.04 -0.04 -0.24 -0.04 0.93 0.57 2o10A1 LEU 44 HD23 -0.06 -0.05 -0.18 -0.04 0.89 0.56 2o10A1 ASP 45 H 0.03 0.07 0.14 -0.55 8.40 8.09 2o10A1 ASP 45 HA 0.14 0.30 0.85 -0.75 4.63 5.16 2o10A1 ASP 45 HB2 0.05 0.13 -0.01 -0.04 2.71 2.84 2o10A1 ASP 45 HB3 0.03 -0.05 0.08 -0.04 2.70 2.72 2o10A1 SER 46 H 0.08 0.21 0.13 -0.55 8.46 8.33 2o10A1 SER 46 HA 0.13 0.11 0.27 -0.75 4.49 4.25 2o10A1 SER 46 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 2o10A1 SER 46 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 2o10A1 THR 47 H 0.03 0.00 -0.24 -0.55 8.28 7.53 2o10A1 THR 47 HA 0.01 0.25 0.62 -0.75 4.39 4.51 2o10A1 THR 47 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 2o10A1 THR 47 HG23 -0.01 0.02 0.07 -0.04 1.22 1.26 2o10A1 THR 48 H 0.02 0.18 -0.24 -0.55 8.28 7.68 2o10A1 THR 48 HA -0.02 0.24 0.73 -0.75 4.39 4.57 2o10A1 THR 48 HB -0.01 -0.05 0.11 -0.04 4.32 4.32 2o10A1 THR 48 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2o10A1 VAL 49 H -0.01 0.35 -0.05 -0.55 8.24 7.98 2o10A1 VAL 49 HA -0.10 -0.00 0.57 -0.75 4.13 3.85 2o10A1 VAL 49 HB -0.25 -0.08 -0.04 -0.04 2.12 1.71 2o10A1 VAL 49 HG13 0.07 0.07 -0.04 -0.04 0.97 1.03 2o10A1 VAL 49 HG23 -0.24 -0.01 -0.30 -0.04 0.95 0.36 2o10A1 ALA 50 H -0.09 0.58 0.29 -0.55 8.40 8.63 2o10A1 ALA 50 HA -0.21 0.20 0.90 -0.75 4.34 4.48 2o10A1 ALA 50 HB3 -0.52 -0.00 -0.02 -0.04 1.41 0.83 2o10A1 ALA 51 H -0.08 0.26 0.08 -0.55 8.40 8.11 2o10A1 ALA 51 HA -0.01 0.35 1.14 -0.75 4.34 5.06 2o10A1 ALA 51 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.25 2o10A1 HIS 52 H 0.14 0.78 0.23 -0.55 8.41 9.01 2o10A1 HIS 52 HA 0.04 0.13 0.79 -0.75 4.63 4.84 2o10A1 HIS 52 HB2 0.19 0.05 -0.18 -0.04 3.26 3.28 2o10A1 HIS 52 HB3 0.20 -0.03 0.09 -0.04 3.20 3.41 2o10A1 HIS 52 HD2 0.01 0.01 0.08 -0.04 6.97 7.02 2o10A1 HIS 52 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2o10A1 GLU 53 H -0.04 0.21 0.04 -0.55 8.60 8.26 2o10A1 GLU 53 HA -0.09 0.06 0.39 -0.75 4.29 3.89 2o10A1 GLU 53 HB2 -0.16 0.06 0.19 -0.04 2.09 2.14 2o10A1 GLU 53 HB3 -0.11 0.05 0.07 -0.04 1.99 1.97 2o10A1 GLU 53 HG2 -1.13 -0.06 -0.24 -0.04 2.34 0.87 2o10A1 GLU 53 HG3 -0.29 0.04 -0.05 -0.04 2.34 2.00 2o10A1 SER 54 H -0.02 0.30 0.44 -0.55 8.46 8.63 2o10A1 SER 54 HA 0.03 0.17 0.73 -0.75 4.49 4.66 2o10A1 SER 54 HB2 0.02 0.02 0.13 -0.04 3.95 4.09 2o10A1 SER 54 HB3 0.00 0.03 -0.09 -0.04 3.93 3.84 2o10A1 GLU 55 H 0.02 0.47 0.16 -0.55 8.60 8.70 2o10A1 GLU 55 HA -0.15 0.22 0.88 -0.75 4.29 4.49 2o10A1 GLU 55 HB2 0.15 0.01 0.13 -0.04 2.09 2.35 2o10A1 GLU 55 HB3 -0.23 -0.01 0.02 -0.04 1.99 1.73 2o10A1 GLU 55 HG2 0.09 -0.06 0.05 -0.04 2.34 2.38 2o10A1 GLU 55 HG3 0.21 0.02 -0.00 -0.04 2.34 2.52 2o10A1 ILE 56 H -0.55 0.25 0.16 -0.55 8.25 7.56 2o10A1 ILE 56 HA -0.25 0.29 0.92 -0.75 4.18 4.38 2o10A1 ILE 56 HB -0.26 0.00 -0.13 -0.04 1.89 1.46 2o10A1 ILE 56 HG12 -0.46 -0.08 -0.36 -0.04 1.49 0.56 2o10A1 ILE 56 HG13 -0.39 -0.04 -0.28 -0.04 1.21 0.46 2o10A1 ILE 56 HG23 -0.45 0.02 -0.11 -0.04 0.93 0.35 2o10A1 ILE 56 HD13 -0.85 0.07 -0.11 -0.04 0.88 -0.05 2o10A1 TYR 57 H -0.07 0.72 0.26 -0.55 8.29 8.65 2o10A1 TYR 57 HA -0.05 -0.03 0.76 -0.75 4.56 4.48 2o10A1 TYR 57 HB2 0.14 0.13 -0.00 -0.04 3.06 3.29 2o10A1 TYR 57 HB3 0.04 -0.25 0.21 -0.04 2.98 2.94 2o10A1 TYR 57 HD2 0.13 -0.13 -0.02 -0.04 7.15 7.09 2o10A1 TYR 57 HE2 0.08 0.07 -0.10 -0.04 6.85 6.86 2o10A1 CYS 58 H 0.14 -0.02 0.23 -0.55 8.50 8.30 2o10A1 CYS 58 HA 0.01 0.30 0.78 -0.75 4.58 4.91 2o10A1 CYS 58 HB2 0.02 0.10 0.19 -0.04 2.97 3.24 2o10A1 CYS 58 HB3 0.03 0.07 0.17 -0.04 2.97 3.19 2o10A1 LYS 59 H 0.02 0.27 0.21 -0.55 8.42 8.36 2o10A1 LYS 59 HA 0.07 0.15 0.39 -0.75 4.32 4.18 2o10A1 LYS 59 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2o10A1 LYS 59 HB3 0.02 0.07 0.12 -0.04 1.79 1.96 2o10A1 LYS 59 HG2 -0.08 0.04 0.04 -0.04 1.46 1.42 2o10A1 LYS 59 HG3 -0.03 0.11 0.19 -0.04 1.46 1.69 2o10A1 LYS 59 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2o10A1 LYS 59 HD3 -0.03 0.01 0.04 -0.04 1.68 1.65 2o10A1 LYS 59 HE2 -0.03 -0.04 0.17 -0.04 2.99 3.05 2o10A1 LYS 59 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.94 2o10A1 VAL 60 H 0.05 -0.06 -0.41 -0.55 8.24 7.26 2o10A1 VAL 60 HA 0.04 0.25 0.52 -0.75 4.13 4.19 2o10A1 VAL 60 HB 0.02 -0.14 0.09 -0.04 2.12 2.04 2o10A1 VAL 60 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 2o10A1 VAL 60 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 2o10A1 CYS 61 H 0.05 -0.02 -0.05 -0.55 8.50 7.94 2o10A1 CYS 61 HA -0.05 0.19 0.49 -0.75 4.58 4.46 2o10A1 CYS 61 HB2 -0.00 -0.05 0.13 -0.04 2.97 3.00 2o10A1 CYS 61 HB3 -0.22 0.12 0.06 -0.04 2.97 2.89 2o10A1 TYR 62 H 0.20 0.42 -0.19 -0.55 8.29 8.16 2o10A1 TYR 62 HA 0.16 0.07 0.48 -0.75 4.56 4.52 2o10A1 TYR 62 HB2 0.15 0.08 0.01 -0.04 3.06 3.25 2o10A1 TYR 62 HB3 0.07 0.02 0.03 -0.04 2.98 3.05 2o10A1 TYR 62 HD2 0.16 0.03 -0.17 -0.04 7.15 7.12 2o10A1 TYR 62 HE2 -0.11 0.02 -0.15 -0.04 6.85 6.57 2o10A1 GLY 63 H 0.17 0.24 -0.51 -0.55 8.43 7.78 2o10A1 GLY 63 HA2 0.09 0.11 0.44 -0.51 4.01 4.13 2o10A1 GLY 63 HA3 0.08 0.08 0.29 -0.51 4.01 3.96 2o10A1 ARG 64 H -0.01 -0.04 -0.83 -0.55 8.46 7.03 2o10A1 ARG 64 HA -0.04 0.14 0.74 -0.75 4.34 4.43 2o10A1 ARG 64 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 2o10A1 ARG 64 HB3 -0.09 0.02 0.24 -0.04 1.80 1.93 2o10A1 ARG 64 HG2 -0.09 0.05 -0.24 -0.04 1.67 1.35 2o10A1 ARG 64 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 2o10A1 ARG 64 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 2o10A1 ARG 64 HD3 -0.07 0.01 -0.04 -0.04 3.22 3.09 2o10A1 ARG 65 H -0.16 0.61 0.09 -0.55 8.46 8.45 2o10A1 ARG 65 HA -0.22 0.06 0.40 -0.75 4.34 3.83 2o10A1 ARG 65 HB2 -0.32 -0.05 0.10 -0.04 1.90 1.59 2o10A1 ARG 65 HB3 -0.43 -0.01 0.13 -0.04 1.80 1.45 2o10A1 ARG 65 HG2 -0.81 0.03 -0.24 -0.04 1.67 0.60 2o10A1 ARG 65 HG3 -0.34 -0.01 0.02 -0.04 1.67 1.31 2o10A1 ARG 65 HD2 -0.28 -0.02 -0.02 -0.04 3.22 2.85 2o10A1 ARG 65 HD3 -0.41 -0.02 -0.05 -0.04 3.22 2.69 2o10A1 TYR 66 H -0.17 0.46 -0.11 -0.55 8.29 7.91 2o10A1 TYR 66 HA -0.15 0.17 0.60 -0.75 4.56 4.43 2o10A1 TYR 66 HB2 -0.59 0.19 0.08 -0.04 3.06 2.70 2o10A1 TYR 66 HB3 -0.27 -0.04 0.03 -0.04 2.98 2.66 2o10A1 TYR 66 HD2 -0.57 0.03 0.01 -0.04 7.15 6.57 2o10A1 TYR 66 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.76