============================================================================= 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 -18.841 0.454 0.429 -99.200 -91.000 HIS 13 0.900 -18.812 -8.029 5.957 -99.200 -91.000 PHE 24 1.000 -4.760 -0.313 4.352 -99.200 -91.000 HIS 25 0.900 -11.565 -0.171 -1.679 -99.200 -91.000 PHE 29 1.000 -3.408 -7.669 1.834 -99.200 -91.000 HIS 30 0.900 -2.600 -3.864 -5.772 -99.200 -91.000 HIS 46 0.900 7.286 -0.431 11.058 -99.200 -91.000 TYR 51 0.840 4.551 0.896 1.807 -99.200 -91.000 TYR 56 0.840 9.152 -3.355 5.952 -99.200 -91.000 TYR 60 0.840 10.425 0.554 7.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o10A8 GLY 7 HA2 0.12 -0.05 0.23 -0.51 4.01 3.80 2o10A8 GLY 7 HA3 0.06 -0.04 0.21 -0.51 4.01 3.73 2o10A8 ALA 8 H -0.03 0.52 0.25 -0.55 8.40 8.59 2o10A8 ALA 8 HA -0.05 0.19 0.80 -0.75 4.34 4.53 2o10A8 ALA 8 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 2o10A8 LYS 9 H -0.11 0.24 0.18 -0.55 8.42 8.18 2o10A8 LYS 9 HA -0.13 0.06 1.06 -0.75 4.32 4.56 2o10A8 LYS 9 HB2 -0.06 0.13 -0.02 -0.04 1.87 1.88 2o10A8 LYS 9 HB3 -0.05 -0.02 -0.12 -0.04 1.79 1.56 2o10A8 LYS 9 HG2 -0.06 -0.08 0.04 -0.04 1.46 1.32 2o10A8 LYS 9 HG3 -0.07 0.08 -0.22 -0.04 1.46 1.21 2o10A8 LYS 9 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2o10A8 LYS 9 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2o10A8 LYS 9 HE2 -0.03 0.13 -0.05 -0.04 2.99 3.01 2o10A8 LYS 9 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2o10A8 CYS 10 H -0.17 0.52 0.13 -0.55 8.50 8.43 2o10A8 CYS 10 HA -0.24 0.11 0.48 -0.75 4.58 4.17 2o10A8 CYS 10 HB2 -0.61 0.06 -0.01 -0.04 2.97 2.37 2o10A8 CYS 10 HB3 -0.13 0.02 0.17 -0.04 2.97 2.99 2o10A8 GLY 11 H 0.00 0.27 0.32 -0.55 8.43 8.47 2o10A8 GLY 11 HA2 0.06 0.16 0.62 -0.51 4.01 4.34 2o10A8 GLY 11 HA3 0.36 0.04 0.40 -0.51 4.01 4.31 2o10A8 ALA 12 H 0.05 -0.27 -0.43 -0.55 8.40 7.21 2o10A8 ALA 12 HA 0.01 0.27 0.91 -0.75 4.34 4.77 2o10A8 ALA 12 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2o10A8 CYS 13 H -0.01 -0.21 0.04 -0.55 8.50 7.78 2o10A8 CYS 13 HA 0.03 0.21 0.71 -0.75 4.58 4.77 2o10A8 CYS 13 HB2 0.02 0.05 0.11 -0.04 2.97 3.10 2o10A8 CYS 13 HB3 0.07 -0.21 0.25 -0.04 2.97 3.03 2o10A8 GLU 14 H 0.02 0.14 0.17 -0.55 8.60 8.39 2o10A8 GLU 14 HA -0.00 0.29 0.74 -0.75 4.29 4.57 2o10A8 GLU 14 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 2o10A8 GLU 14 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 2o10A8 GLU 14 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2o10A8 GLU 14 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.18 2o10A8 LYS 15 H 0.03 -0.12 0.03 -0.55 8.42 7.81 2o10A8 LYS 15 HA 0.03 0.19 0.66 -0.75 4.32 4.44 2o10A8 LYS 15 HB2 0.20 -0.04 0.00 -0.04 1.87 2.00 2o10A8 LYS 15 HB3 0.08 0.02 0.14 -0.04 1.79 2.00 2o10A8 LYS 15 HG2 0.06 -0.15 0.10 -0.04 1.46 1.44 2o10A8 LYS 15 HG3 0.07 0.05 0.05 -0.04 1.46 1.58 2o10A8 LYS 15 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 2o10A8 LYS 15 HD3 0.04 0.04 -0.14 -0.04 1.68 1.58 2o10A8 LYS 15 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 2o10A8 LYS 15 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.95 2o10A8 THR 16 H -0.01 0.12 0.16 -0.55 8.28 8.00 2o10A8 THR 16 HA -0.14 0.21 0.80 -0.75 4.39 4.51 2o10A8 THR 16 HB -0.43 0.03 -0.09 -0.04 4.32 3.78 2o10A8 THR 16 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 2o10A8 VAL 17 H -0.24 0.70 0.10 -0.55 8.24 8.25 2o10A8 VAL 17 HA -0.05 0.05 0.76 -0.75 4.13 4.14 2o10A8 VAL 17 HB -0.20 0.01 -0.32 -0.04 2.12 1.57 2o10A8 VAL 17 HG13 -0.04 0.01 -0.43 -0.04 0.97 0.46 2o10A8 VAL 17 HG23 -0.66 -0.00 -0.36 -0.04 0.95 -0.11 2o10A8 TYR 18 H -0.04 0.06 0.05 -0.55 8.29 7.81 2o10A8 TYR 18 HA 0.05 0.38 0.90 -0.75 4.56 5.15 2o10A8 TYR 18 HB2 0.06 -0.18 0.03 -0.04 3.06 2.94 2o10A8 TYR 18 HB3 0.06 0.04 0.16 -0.04 2.98 3.20 2o10A8 TYR 18 HD2 0.04 0.02 -0.05 -0.04 7.15 7.11 2o10A8 TYR 18 HE2 0.03 0.02 -0.05 -0.04 6.85 6.82 2o10A8 HIS 19 H 0.29 0.26 0.13 -0.55 8.41 8.53 2o10A8 HIS 19 HA 0.05 0.13 0.41 -0.75 4.63 4.46 2o10A8 HIS 19 HB2 0.04 0.07 0.11 -0.04 3.26 3.44 2o10A8 HIS 19 HB3 0.05 -0.03 0.10 -0.04 3.20 3.28 2o10A8 HIS 19 HD2 0.02 -0.02 -0.19 -0.04 6.97 6.74 2o10A8 HIS 19 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2o10A8 ALA 20 H 0.23 -0.04 -0.47 -0.55 8.40 7.57 2o10A8 ALA 20 HA 0.07 0.10 0.32 -0.75 4.34 4.08 2o10A8 ALA 20 HB3 0.15 -0.01 0.04 -0.04 1.41 1.54 2o10A8 GLU 21 H 0.10 0.12 -0.21 -0.55 8.60 8.06 2o10A8 GLU 21 HA -0.00 0.32 0.86 -0.75 4.29 4.72 2o10A8 GLU 21 HB2 0.04 -0.22 0.27 -0.04 2.09 2.14 2o10A8 GLU 21 HB3 0.02 0.12 -0.11 -0.04 1.99 1.97 2o10A8 GLU 21 HG2 0.05 0.02 0.03 -0.04 2.34 2.41 2o10A8 GLU 21 HG3 0.20 -0.08 0.14 -0.04 2.34 2.56 2o10A8 GLU 22 H -0.02 0.29 -0.26 -0.55 8.60 8.06 2o10A8 GLU 22 HA 0.03 0.14 0.63 -0.75 4.29 4.33 2o10A8 GLU 22 HB2 0.02 0.17 -0.19 -0.04 2.09 2.05 2o10A8 GLU 22 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 2o10A8 GLU 22 HG2 -0.02 -0.05 -0.50 -0.04 2.34 1.73 2o10A8 GLU 22 HG3 -0.05 -0.07 -0.24 -0.04 2.34 1.94 2o10A8 ILE 23 H 0.06 0.84 0.26 -0.55 8.25 8.86 2o10A8 ILE 23 HA -0.03 0.16 0.76 -0.75 4.18 4.32 2o10A8 ILE 23 HB 0.10 0.05 0.01 -0.04 1.89 2.01 2o10A8 ILE 23 HG12 -0.36 -0.02 -0.06 -0.04 1.49 1.01 2o10A8 ILE 23 HG13 -0.12 0.11 -0.13 -0.04 1.21 1.03 2o10A8 ILE 23 HG23 -0.15 -0.01 -0.27 -0.04 0.93 0.45 2o10A8 ILE 23 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.58 2o10A8 GLN 24 H 0.00 0.21 -0.06 -0.55 8.47 8.07 2o10A8 GLN 24 HA -0.01 0.36 0.73 -0.75 4.36 4.68 2o10A8 GLN 24 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.08 2o10A8 GLN 24 HB3 0.00 0.01 -0.12 -0.04 2.02 1.88 2o10A8 GLN 24 HG2 -0.06 -0.03 -0.48 -0.04 2.40 1.79 2o10A8 GLN 24 HG3 -0.07 -0.06 -0.36 -0.04 2.39 1.86 2o10A8 GLN 24 HE21 -0.02 -0.03 -0.18 -0.04 6.97 6.69 2o10A8 GLN 24 HE22 -0.01 0.02 -0.12 -0.04 7.69 7.55 2o10A8 CYS 25 H 0.23 0.63 0.20 -0.55 8.50 9.01 2o10A8 CYS 25 HA 0.18 0.09 0.62 -0.75 4.58 4.71 2o10A8 CYS 25 HB2 0.44 0.02 -0.06 -0.04 2.97 3.33 2o10A8 CYS 25 HB3 0.41 0.02 0.08 -0.04 2.97 3.45 2o10A8 ASN 26 H 0.08 0.23 0.09 -0.55 8.53 8.38 2o10A8 ASN 26 HA 0.03 0.03 0.36 -0.75 4.76 4.43 2o10A8 ASN 26 HB2 0.04 -0.07 -0.22 -0.04 2.88 2.59 2o10A8 ASN 26 HB3 0.06 0.19 0.16 -0.04 2.79 3.16 2o10A8 ASN 26 HD21 0.02 0.43 0.01 -0.04 7.03 7.45 2o10A8 ASN 26 HD22 -0.02 -0.12 0.01 -0.04 7.74 7.57 2o10A8 GLY 27 H 0.05 0.65 0.06 -0.55 8.43 8.65 2o10A8 GLY 27 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 2o10A8 GLY 27 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2o10A8 ARG 28 H -0.00 0.23 -0.03 -0.55 8.46 8.10 2o10A8 ARG 28 HA -0.19 0.15 0.71 -0.75 4.34 4.25 2o10A8 ARG 28 HB2 -0.05 0.03 0.02 -0.04 1.90 1.86 2o10A8 ARG 28 HB3 -0.71 0.04 -0.02 -0.04 1.80 1.07 2o10A8 ARG 28 HG2 -0.13 0.00 0.14 -0.04 1.67 1.64 2o10A8 ARG 28 HG3 -0.04 0.04 -0.21 -0.04 1.67 1.42 2o10A8 ARG 28 HD2 0.09 0.03 0.07 -0.04 3.22 3.36 2o10A8 ARG 28 HD3 -0.06 0.00 0.06 -0.04 3.22 3.18 2o10A8 SER 29 H -0.37 0.19 0.11 -0.55 8.46 7.85 2o10A8 SER 29 HA -0.20 0.12 0.45 -0.75 4.49 4.10 2o10A8 SER 29 HB2 -0.23 0.02 0.04 -0.04 3.95 3.74 2o10A8 SER 29 HB3 -0.14 -0.02 -0.16 -0.04 3.93 3.57 2o10A8 PHE 30 H -0.02 0.64 0.31 -0.55 8.34 8.72 2o10A8 PHE 30 HA -0.13 -0.00 0.86 -0.75 4.62 4.59 2o10A8 PHE 30 HB2 0.09 0.06 0.02 -0.04 3.15 3.28 2o10A8 PHE 30 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 2o10A8 PHE 30 HD2 -0.03 -0.12 0.03 -0.04 7.28 7.12 2o10A8 PHE 30 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 2o10A8 PHE 30 HZ -0.06 0.15 -0.07 -0.04 7.32 7.30 2o10A8 HIS 31 H 0.01 0.06 0.10 -0.55 8.41 8.04 2o10A8 HIS 31 HA 0.03 0.33 0.62 -0.75 4.63 4.86 2o10A8 HIS 31 HB2 0.03 0.03 0.06 -0.04 3.26 3.34 2o10A8 HIS 31 HB3 0.03 -0.20 0.07 -0.04 3.20 3.05 2o10A8 HIS 31 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.87 2o10A8 HIS 31 HE1 -0.05 -0.05 -0.19 -0.04 7.75 7.42 2o10A8 LYS 32 H 0.13 0.40 0.33 -0.55 8.42 8.72 2o10A8 LYS 32 HA 0.09 0.14 0.57 -0.75 4.32 4.36 2o10A8 LYS 32 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 2o10A8 LYS 32 HB3 0.03 -0.03 0.11 -0.04 1.79 1.85 2o10A8 LYS 32 HG2 -0.01 0.00 0.08 -0.04 1.46 1.49 2o10A8 LYS 32 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 2o10A8 LYS 32 HD2 0.02 0.00 -0.10 -0.04 1.69 1.58 2o10A8 LYS 32 HD3 0.07 -0.02 -0.30 -0.04 1.68 1.38 2o10A8 LYS 32 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2o10A8 LYS 32 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 2o10A8 THR 33 H 0.10 0.06 -0.13 -0.55 8.28 7.75 2o10A8 THR 33 HA 0.13 0.17 0.49 -0.75 4.39 4.42 2o10A8 THR 33 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2o10A8 THR 33 HG23 0.07 0.02 0.07 -0.04 1.22 1.34 2o10A8 CYS 34 H 0.14 0.24 -0.92 -0.55 8.50 7.41 2o10A8 CYS 34 HA -0.37 0.25 0.78 -0.75 4.58 4.49 2o10A8 CYS 34 HB2 0.10 -0.14 0.06 -0.04 2.97 2.94 2o10A8 CYS 34 HB3 -0.07 0.08 0.13 -0.04 2.97 3.07 2o10A8 PHE 35 H 0.14 0.18 -0.22 -0.55 8.34 7.89 2o10A8 PHE 35 HA -0.12 0.10 0.39 -0.75 4.62 4.24 2o10A8 PHE 35 HB2 0.02 0.04 0.07 -0.04 3.15 3.25 2o10A8 PHE 35 HB3 0.03 0.03 0.03 -0.04 3.06 3.12 2o10A8 PHE 35 HD2 0.02 0.08 -0.11 -0.04 7.28 7.23 2o10A8 PHE 35 HE2 0.01 -0.07 -0.30 -0.04 7.38 6.98 2o10A8 PHE 35 HZ -0.01 0.02 -0.15 -0.04 7.32 7.15 2o10A8 HIS 36 H -0.33 0.00 -0.54 -0.55 8.41 7.00 2o10A8 HIS 36 HA -0.17 -0.00 0.57 -0.75 4.63 4.28 2o10A8 HIS 36 HB2 -0.03 0.33 -0.08 -0.04 3.26 3.44 2o10A8 HIS 36 HB3 0.01 -0.15 0.09 -0.04 3.20 3.11 2o10A8 HIS 36 HD2 0.06 -0.06 -0.12 -0.04 6.97 6.80 2o10A8 HIS 36 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2o10A8 CYS 37 H 0.08 0.65 0.05 -0.55 8.50 8.73 2o10A8 CYS 37 HA -0.09 0.03 0.18 -0.75 4.58 3.94 2o10A8 CYS 37 HB2 0.05 0.08 0.19 -0.04 2.97 3.24 2o10A8 CYS 37 HB3 0.08 -0.18 0.17 -0.04 2.97 3.00 2o10A8 MET 38 H -0.22 0.33 0.28 -0.55 8.47 8.30 2o10A8 MET 38 HA -0.08 0.19 0.53 -0.75 4.52 4.40 2o10A8 MET 38 HB2 -0.38 -0.08 0.14 -0.04 2.15 1.79 2o10A8 MET 38 HB3 -0.08 0.05 0.14 -0.04 2.03 2.09 2o10A8 MET 38 HG2 -0.51 0.11 0.13 -0.04 2.63 2.32 2o10A8 MET 38 HG3 -0.46 -0.06 0.10 -0.04 2.56 2.10 2o10A8 MET 38 HE3 -0.63 -0.03 -0.02 -0.04 2.10 1.37 2o10A8 ALA 39 H 0.32 -0.20 -0.24 -0.55 8.40 7.74 2o10A8 ALA 39 HA 0.12 0.25 0.59 -0.75 4.34 4.55 2o10A8 ALA 39 HB3 -0.01 -0.06 0.10 -0.04 1.41 1.40 2o10A8 CYS 40 H 0.08 -0.16 0.04 -0.55 8.50 7.91 2o10A8 CYS 40 HA 0.03 0.26 0.68 -0.75 4.58 4.80 2o10A8 CYS 40 HB2 0.02 0.12 0.08 -0.04 2.97 3.15 2o10A8 CYS 40 HB3 0.02 0.05 0.11 -0.04 2.97 3.11 2o10A8 ARG 41 H 0.06 -0.40 0.20 -0.55 8.46 7.76 2o10A8 ARG 41 HA 0.16 0.45 0.09 -0.75 4.34 4.28 2o10A8 ARG 41 HB2 0.06 0.42 0.31 -0.04 1.90 2.65 2o10A8 ARG 41 HB3 0.03 -0.11 0.01 -0.04 1.80 1.70 2o10A8 ARG 41 HG2 0.11 -0.03 0.05 -0.04 1.67 1.76 2o10A8 ARG 41 HG3 0.23 -0.10 0.05 -0.04 1.67 1.81 2o10A8 ARG 41 HD2 0.17 0.28 -0.10 -0.04 3.22 3.53 2o10A8 ARG 41 HD3 0.09 0.14 -0.03 -0.04 3.22 3.38 2o10A8 LYS 42 H 0.05 -0.34 0.22 -0.55 8.42 7.79 2o10A8 LYS 42 HA -0.00 0.11 0.43 -0.75 4.32 4.10 2o10A8 LYS 42 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 2o10A8 LYS 42 HB3 0.03 -0.18 0.17 -0.04 1.79 1.77 2o10A8 LYS 42 HG2 0.02 -0.11 0.01 -0.04 1.46 1.34 2o10A8 LYS 42 HG3 0.01 0.22 -0.32 -0.04 1.46 1.33 2o10A8 LYS 42 HD2 -0.00 -0.04 0.13 -0.04 1.69 1.74 2o10A8 LYS 42 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 2o10A8 LYS 42 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2o10A8 LYS 42 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2o10A8 ALA 43 H -0.03 0.13 0.19 -0.55 8.40 8.14 2o10A8 ALA 43 HA 0.03 0.07 0.60 -0.75 4.34 4.29 2o10A8 ALA 43 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2o10A8 LEU 44 H 0.10 0.16 0.16 -0.55 8.37 8.24 2o10A8 LEU 44 HA 0.03 0.08 0.79 -0.75 4.35 4.49 2o10A8 LEU 44 HB2 -0.18 0.15 0.04 -0.04 1.64 1.60 2o10A8 LEU 44 HB3 -0.10 0.08 -0.11 -0.04 1.64 1.47 2o10A8 LEU 44 HG -0.16 0.09 -0.22 -0.04 1.64 1.31 2o10A8 LEU 44 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 2o10A8 LEU 44 HD23 -0.03 -0.05 -0.26 -0.04 0.89 0.51 2o10A8 ASP 45 H 0.07 0.08 0.14 -0.55 8.40 8.14 2o10A8 ASP 45 HA 0.17 0.32 0.88 -0.75 4.63 5.25 2o10A8 ASP 45 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 2o10A8 ASP 45 HB3 0.05 -0.04 0.14 -0.04 2.70 2.81 2o10A8 SER 46 H 0.07 0.20 0.13 -0.55 8.46 8.32 2o10A8 SER 46 HA 0.15 0.12 0.24 -0.75 4.49 4.24 2o10A8 SER 46 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2o10A8 SER 46 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2o10A8 THR 47 H 0.04 -0.02 -0.28 -0.55 8.28 7.48 2o10A8 THR 47 HA 0.02 0.20 0.47 -0.75 4.39 4.32 2o10A8 THR 47 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 2o10A8 THR 47 HG23 0.00 0.02 0.03 -0.04 1.22 1.24 2o10A8 THR 48 H 0.04 0.12 -0.21 -0.55 8.28 7.68 2o10A8 THR 48 HA -0.01 0.20 0.50 -0.75 4.39 4.32 2o10A8 THR 48 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 2o10A8 THR 48 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 2o10A8 VAL 49 H 0.02 0.34 -0.07 -0.55 8.24 7.98 2o10A8 VAL 49 HA -0.09 -0.03 0.41 -0.75 4.13 3.66 2o10A8 VAL 49 HB -0.22 -0.06 -0.05 -0.04 2.12 1.74 2o10A8 VAL 49 HG13 0.13 0.06 -0.07 -0.04 0.97 1.05 2o10A8 VAL 49 HG23 -0.27 -0.01 -0.32 -0.04 0.95 0.31 2o10A8 ALA 50 H -0.10 0.57 0.30 -0.55 8.40 8.62 2o10A8 ALA 50 HA -0.25 0.20 0.90 -0.75 4.34 4.44 2o10A8 ALA 50 HB3 -0.59 -0.01 -0.01 -0.04 1.41 0.76 2o10A8 ALA 51 H -0.11 0.26 0.07 -0.55 8.40 8.08 2o10A8 ALA 51 HA 0.00 0.24 1.05 -0.75 4.34 4.88 2o10A8 ALA 51 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 2o10A8 HIS 52 H 0.17 0.80 0.14 -0.55 8.41 8.97 2o10A8 HIS 52 HA 0.06 0.10 0.67 -0.75 4.63 4.71 2o10A8 HIS 52 HB2 0.24 0.05 -0.29 -0.04 3.26 3.22 2o10A8 HIS 52 HB3 0.23 -0.05 0.04 -0.04 3.20 3.37 2o10A8 HIS 52 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 2o10A8 HIS 52 HE1 0.10 0.00 -0.04 -0.04 7.75 7.77 2o10A8 GLU 53 H -0.18 0.19 0.04 -0.55 8.60 8.10 2o10A8 GLU 53 HA -0.05 0.06 0.36 -0.75 4.29 3.91 2o10A8 GLU 53 HB2 0.12 0.01 0.20 -0.04 2.09 2.37 2o10A8 GLU 53 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 2o10A8 GLU 53 HG2 -0.13 -0.05 -0.28 -0.04 2.34 1.85 2o10A8 GLU 53 HG3 0.08 0.04 -0.05 -0.04 2.34 2.37 2o10A8 SER 54 H 0.11 0.25 0.36 -0.55 8.46 8.63 2o10A8 SER 54 HA 0.10 0.21 0.84 -0.75 4.49 4.88 2o10A8 SER 54 HB2 0.08 0.00 0.07 -0.04 3.95 4.06 2o10A8 SER 54 HB3 0.08 0.02 0.16 -0.04 3.93 4.15 2o10A8 GLU 55 H 0.12 0.43 -0.02 -0.55 8.60 8.59 2o10A8 GLU 55 HA -0.08 0.23 0.95 -0.75 4.29 4.64 2o10A8 GLU 55 HB2 0.32 0.07 0.11 -0.04 2.09 2.54 2o10A8 GLU 55 HB3 0.32 -0.04 0.02 -0.04 1.99 2.25 2o10A8 GLU 55 HG2 0.15 0.10 -0.08 -0.04 2.34 2.47 2o10A8 GLU 55 HG3 0.17 -0.11 -0.16 -0.04 2.34 2.20 2o10A8 ILE 56 H -0.70 0.25 0.13 -0.55 8.25 7.39 2o10A8 ILE 56 HA -0.18 0.26 0.79 -0.75 4.18 4.29 2o10A8 ILE 56 HB -0.26 0.01 -0.10 -0.04 1.89 1.50 2o10A8 ILE 56 HG12 -0.56 -0.06 -0.38 -0.04 1.49 0.45 2o10A8 ILE 56 HG13 -0.42 -0.05 -0.29 -0.04 1.21 0.41 2o10A8 ILE 56 HG23 -0.65 0.01 -0.21 -0.04 0.93 0.03 2o10A8 ILE 56 HD13 -0.83 0.09 -0.10 -0.04 0.88 -0.00 2o10A8 TYR 57 H -0.03 0.81 0.27 -0.55 8.29 8.79 2o10A8 TYR 57 HA -0.07 -0.03 0.84 -0.75 4.56 4.54 2o10A8 TYR 57 HB2 0.14 0.13 -0.01 -0.04 3.06 3.28 2o10A8 TYR 57 HB3 0.04 -0.24 0.21 -0.04 2.98 2.94 2o10A8 TYR 57 HD2 0.10 -0.15 -0.05 -0.04 7.15 7.00 2o10A8 TYR 57 HE2 0.04 0.08 -0.15 -0.04 6.85 6.78 2o10A8 CYS 58 H 0.15 -0.02 0.24 -0.55 8.50 8.33 2o10A8 CYS 58 HA 0.01 0.27 0.72 -0.75 4.58 4.83 2o10A8 CYS 58 HB2 0.03 0.11 0.17 -0.04 2.97 3.24 2o10A8 CYS 58 HB3 0.04 0.06 0.18 -0.04 2.97 3.21 2o10A8 LYS 59 H 0.02 0.25 0.19 -0.55 8.42 8.33 2o10A8 LYS 59 HA 0.05 0.15 0.38 -0.75 4.32 4.15 2o10A8 LYS 59 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 2o10A8 LYS 59 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 2o10A8 LYS 59 HG2 -0.07 0.04 0.06 -0.04 1.46 1.44 2o10A8 LYS 59 HG3 -0.03 0.11 0.17 -0.04 1.46 1.68 2o10A8 LYS 59 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2o10A8 LYS 59 HD3 -0.03 0.11 0.07 -0.04 1.68 1.79 2o10A8 LYS 59 HE2 -0.01 -0.03 0.08 -0.04 2.99 3.00 2o10A8 LYS 59 HE3 0.00 -0.07 0.04 -0.04 2.99 2.93 2o10A8 VAL 60 H 0.05 -0.07 -0.46 -0.55 8.24 7.21 2o10A8 VAL 60 HA 0.04 0.24 0.55 -0.75 4.13 4.20 2o10A8 VAL 60 HB 0.03 -0.14 0.11 -0.04 2.12 2.08 2o10A8 VAL 60 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2o10A8 VAL 60 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2o10A8 CYS 61 H 0.05 -0.01 -0.02 -0.55 8.50 7.98 2o10A8 CYS 61 HA -0.03 0.16 0.40 -0.75 4.58 4.36 2o10A8 CYS 61 HB2 0.02 -0.04 0.14 -0.04 2.97 3.04 2o10A8 CYS 61 HB3 -0.17 0.12 0.06 -0.04 2.97 2.95 2o10A8 TYR 62 H 0.18 0.35 -0.25 -0.55 8.29 8.02 2o10A8 TYR 62 HA 0.10 0.07 0.38 -0.75 4.56 4.35 2o10A8 TYR 62 HB2 0.08 0.07 -0.02 -0.04 3.06 3.15 2o10A8 TYR 62 HB3 0.03 0.02 0.01 -0.04 2.98 3.00 2o10A8 TYR 62 HD2 0.07 0.01 -0.20 -0.04 7.15 6.99 2o10A8 TYR 62 HE2 -0.19 0.02 -0.20 -0.04 6.85 6.43 2o10A8 GLY 63 H 0.16 0.27 -0.38 -0.55 8.43 7.94 2o10A8 GLY 63 HA2 0.11 0.07 0.32 -0.51 4.01 4.00 2o10A8 GLY 63 HA3 0.08 0.09 0.29 -0.51 4.01 3.96 2o10A8 ARG 64 H 0.00 0.16 -0.57 -0.55 8.46 7.50 2o10A8 ARG 64 HA -0.03 0.09 0.55 -0.75 4.34 4.20 2o10A8 ARG 64 HB2 -0.06 0.04 0.16 -0.04 1.90 1.99 2o10A8 ARG 64 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.68 2o10A8 ARG 64 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2o10A8 ARG 64 HG3 -0.01 0.33 0.05 -0.04 1.67 2.01 2o10A8 ARG 64 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 2o10A8 ARG 64 HD3 -0.03 -0.10 -0.07 -0.04 3.22 2.97 2o10A8 ARG 65 H -0.13 0.42 -0.04 -0.55 8.46 8.17 2o10A8 ARG 65 HA -0.21 0.06 0.41 -0.75 4.34 3.85 2o10A8 ARG 65 HB2 -0.28 -0.04 0.10 -0.04 1.90 1.64 2o10A8 ARG 65 HB3 -0.42 0.01 0.10 -0.04 1.80 1.45 2o10A8 ARG 65 HG2 -0.63 0.02 -0.15 -0.04 1.67 0.87 2o10A8 ARG 65 HG3 -0.30 -0.01 0.03 -0.04 1.67 1.35 2o10A8 ARG 65 HD2 -0.49 -0.01 -0.06 -0.04 3.22 2.61 2o10A8 ARG 65 HD3 -0.34 -0.01 -0.04 -0.04 3.22 2.79 2o10A8 TYR 66 H -0.12 0.55 -0.13 -0.55 8.29 8.03 2o10A8 TYR 66 HA -0.20 0.14 0.48 -0.75 4.56 4.23 2o10A8 TYR 66 HB2 -0.48 0.15 0.03 -0.04 3.06 2.71 2o10A8 TYR 66 HB3 -0.26 -0.04 0.01 -0.04 2.98 2.65 2o10A8 TYR 66 HD2 -0.65 0.07 0.01 -0.04 7.15 6.54 2o10A8 TYR 66 HE2 -0.41 -0.03 -0.07 -0.04 6.85 6.29