============================================================================= 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 -19.407 0.503 0.216 -99.200 -91.000 HIS 13 0.900 -20.243 -7.428 3.799 -99.200 -91.000 PHE 24 1.000 -4.702 -0.212 3.940 -99.200 -91.000 HIS 25 0.900 -11.617 0.232 -1.908 -99.200 -91.000 PHE 29 1.000 -3.316 -7.660 1.846 -99.200 -91.000 HIS 30 0.900 -2.613 -4.435 -5.945 -99.200 -91.000 HIS 46 0.900 7.366 0.429 10.762 -99.200 -91.000 TYR 51 0.840 5.009 0.778 2.026 -99.200 -91.000 TYR 56 0.840 10.431 -3.578 5.812 -99.200 -91.000 TYR 60 0.840 11.746 0.486 7.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o10A11 GLY 7 HA2 0.02 -0.07 0.15 -0.51 4.01 3.60 2o10A11 GLY 7 HA3 -0.00 -0.06 0.23 -0.51 4.01 3.66 2o10A11 ALA 8 H -0.11 0.23 0.20 -0.55 8.40 8.18 2o10A11 ALA 8 HA -0.08 0.24 0.94 -0.75 4.34 4.68 2o10A11 ALA 8 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 2o10A11 LYS 9 H -0.13 0.24 0.14 -0.55 8.42 8.12 2o10A11 LYS 9 HA -0.15 0.06 0.90 -0.75 4.32 4.37 2o10A11 LYS 9 HB2 -0.08 0.12 -0.10 -0.04 1.87 1.76 2o10A11 LYS 9 HB3 -0.08 0.02 -0.21 -0.04 1.79 1.48 2o10A11 LYS 9 HG2 -0.06 0.00 -0.06 -0.04 1.46 1.29 2o10A11 LYS 9 HG3 -0.10 -0.11 0.05 -0.04 1.46 1.26 2o10A11 LYS 9 HD2 -0.08 -0.07 -0.12 -0.04 1.69 1.39 2o10A11 LYS 9 HD3 -0.12 0.04 -0.73 -0.04 1.68 0.83 2o10A11 LYS 9 HE2 -0.06 -0.03 -0.12 -0.04 2.99 2.74 2o10A11 LYS 9 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.76 2o10A11 CYS 10 H -0.19 0.63 0.05 -0.55 8.50 8.44 2o10A11 CYS 10 HA -0.29 0.04 0.41 -0.75 4.58 3.99 2o10A11 CYS 10 HB2 -0.75 0.09 -0.01 -0.04 2.97 2.26 2o10A11 CYS 10 HB3 -0.14 -0.01 0.11 -0.04 2.97 2.89 2o10A11 GLY 11 H -0.34 0.60 0.53 -0.55 8.43 8.68 2o10A11 GLY 11 HA2 -0.10 0.13 0.63 -0.51 4.01 4.15 2o10A11 GLY 11 HA3 -0.30 0.03 0.40 -0.51 4.01 3.64 2o10A11 ALA 12 H 0.18 -0.19 -0.17 -0.55 8.40 7.66 2o10A11 ALA 12 HA 0.10 0.23 0.89 -0.75 4.34 4.81 2o10A11 ALA 12 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 2o10A11 CYS 13 H 0.03 -0.18 -0.00 -0.55 8.50 7.80 2o10A11 CYS 13 HA 0.04 0.21 0.71 -0.75 4.58 4.79 2o10A11 CYS 13 HB2 0.06 0.08 0.13 -0.04 2.97 3.19 2o10A11 CYS 13 HB3 0.09 -0.16 0.27 -0.04 2.97 3.12 2o10A11 GLU 14 H 0.03 0.12 0.17 -0.55 8.60 8.37 2o10A11 GLU 14 HA -0.01 0.32 0.72 -0.75 4.29 4.56 2o10A11 GLU 14 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 2o10A11 GLU 14 HB3 0.00 0.01 0.15 -0.04 1.99 2.12 2o10A11 GLU 14 HG2 0.00 0.09 0.02 -0.04 2.34 2.42 2o10A11 GLU 14 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 2o10A11 LYS 15 H 0.05 -0.11 0.06 -0.55 8.42 7.86 2o10A11 LYS 15 HA 0.04 0.12 0.53 -0.75 4.32 4.25 2o10A11 LYS 15 HB2 0.35 -0.05 0.04 -0.04 1.87 2.17 2o10A11 LYS 15 HB3 0.14 0.06 0.11 -0.04 1.79 2.05 2o10A11 LYS 15 HG2 0.06 0.07 0.05 -0.04 1.46 1.60 2o10A11 LYS 15 HG3 0.08 -0.16 0.14 -0.04 1.46 1.48 2o10A11 LYS 15 HD2 0.14 -0.03 0.04 -0.04 1.69 1.79 2o10A11 LYS 15 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2o10A11 LYS 15 HE2 0.04 0.03 0.02 -0.04 2.99 3.03 2o10A11 LYS 15 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2o10A11 THR 16 H 0.02 0.08 0.17 -0.55 8.28 8.01 2o10A11 THR 16 HA -0.15 0.22 0.57 -0.75 4.39 4.28 2o10A11 THR 16 HB -0.65 -0.06 -0.11 -0.04 4.32 3.45 2o10A11 THR 16 HG23 -0.12 0.07 0.04 -0.04 1.22 1.17 2o10A11 VAL 17 H -0.29 0.81 -0.03 -0.55 8.24 8.19 2o10A11 VAL 17 HA -0.07 0.11 0.84 -0.75 4.13 4.25 2o10A11 VAL 17 HB -0.21 -0.04 -0.46 -0.04 2.12 1.37 2o10A11 VAL 17 HG13 -0.06 0.00 -0.40 -0.04 0.97 0.47 2o10A11 VAL 17 HG23 -0.46 -0.00 -0.41 -0.04 0.95 0.04 2o10A11 TYR 18 H 0.04 0.14 0.05 -0.55 8.29 7.98 2o10A11 TYR 18 HA 0.04 0.28 0.85 -0.75 4.56 4.97 2o10A11 TYR 18 HB2 -0.04 -0.09 0.02 -0.04 3.06 2.90 2o10A11 TYR 18 HB3 -0.01 0.02 0.13 -0.04 2.98 3.07 2o10A11 TYR 18 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.09 2o10A11 TYR 18 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 2o10A11 HIS 19 H 0.24 0.23 0.12 -0.55 8.41 8.45 2o10A11 HIS 19 HA 0.05 0.12 0.25 -0.75 4.63 4.30 2o10A11 HIS 19 HB2 0.03 0.07 0.10 -0.04 3.26 3.41 2o10A11 HIS 19 HB3 0.04 0.03 0.10 -0.04 3.20 3.32 2o10A11 HIS 19 HD2 0.05 -0.00 0.04 -0.04 6.97 7.01 2o10A11 HIS 19 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 2o10A11 ALA 20 H -0.19 -0.03 -0.50 -0.55 8.40 7.13 2o10A11 ALA 20 HA -0.18 0.13 0.46 -0.75 4.34 3.99 2o10A11 ALA 20 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 2o10A11 GLU 21 H 0.07 0.33 -0.28 -0.55 8.60 8.18 2o10A11 GLU 21 HA 0.06 0.22 0.79 -0.75 4.29 4.61 2o10A11 GLU 21 HB2 0.06 0.05 -0.10 -0.04 2.09 2.06 2o10A11 GLU 21 HB3 0.19 0.00 0.14 -0.04 1.99 2.29 2o10A11 GLU 21 HG2 -0.11 0.09 0.10 -0.04 2.34 2.39 2o10A11 GLU 21 HG3 0.21 -0.30 0.34 -0.04 2.34 2.56 2o10A11 GLU 22 H 0.06 0.31 -0.28 -0.55 8.60 8.14 2o10A11 GLU 22 HA 0.05 0.30 0.88 -0.75 4.29 4.77 2o10A11 GLU 22 HB2 0.05 0.10 -0.24 -0.04 2.09 1.95 2o10A11 GLU 22 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 2o10A11 GLU 22 HG2 0.00 -0.03 -0.45 -0.04 2.34 1.82 2o10A11 GLU 22 HG3 -0.02 0.00 -0.17 -0.04 2.34 2.11 2o10A11 ILE 23 H 0.06 0.73 0.19 -0.55 8.25 8.68 2o10A11 ILE 23 HA -0.04 0.14 0.56 -0.75 4.18 4.09 2o10A11 ILE 23 HB 0.06 0.03 -0.16 -0.04 1.89 1.78 2o10A11 ILE 23 HG12 -0.27 0.02 0.02 -0.04 1.49 1.22 2o10A11 ILE 23 HG13 -0.08 0.04 -0.30 -0.04 1.21 0.82 2o10A11 ILE 23 HG23 -0.29 -0.01 -0.27 -0.04 0.93 0.32 2o10A11 ILE 23 HD13 -0.46 -0.01 -0.04 -0.04 0.88 0.33 2o10A11 GLN 24 H -0.00 0.20 -0.03 -0.55 8.47 8.09 2o10A11 GLN 24 HA 0.04 0.43 1.00 -0.75 4.36 5.08 2o10A11 GLN 24 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 2o10A11 GLN 24 HB3 -0.01 0.02 -0.27 -0.04 2.02 1.72 2o10A11 GLN 24 HG2 -0.06 0.01 -0.34 -0.04 2.40 1.97 2o10A11 GLN 24 HG3 -0.02 -0.09 -0.40 -0.04 2.39 1.84 2o10A11 GLN 24 HE21 -0.03 0.02 -0.13 -0.04 6.97 6.80 2o10A11 GLN 24 HE22 -0.06 -0.02 -0.16 -0.04 7.69 7.40 2o10A11 CYS 25 H 0.25 0.49 0.13 -0.55 8.50 8.82 2o10A11 CYS 25 HA 0.14 0.12 0.76 -0.75 4.58 4.85 2o10A11 CYS 25 HB2 0.41 -0.00 -0.06 -0.04 2.97 3.27 2o10A11 CYS 25 HB3 0.33 0.05 0.05 -0.04 2.97 3.36 2o10A11 ASN 26 H 0.07 0.19 0.08 -0.55 8.53 8.32 2o10A11 ASN 26 HA 0.03 0.02 0.38 -0.75 4.76 4.44 2o10A11 ASN 26 HB2 0.05 -0.07 -0.10 -0.04 2.88 2.71 2o10A11 ASN 26 HB3 0.06 0.23 0.21 -0.04 2.79 3.25 2o10A11 ASN 26 HD21 0.03 0.71 0.13 -0.04 7.03 7.86 2o10A11 ASN 26 HD22 0.00 -0.11 -0.01 -0.04 7.74 7.57 2o10A11 GLY 27 H 0.04 0.55 0.23 -0.55 8.43 8.70 2o10A11 GLY 27 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2o10A11 GLY 27 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2o10A11 ARG 28 H -0.00 0.29 0.03 -0.55 8.46 8.23 2o10A11 ARG 28 HA -0.18 0.18 0.97 -0.75 4.34 4.56 2o10A11 ARG 28 HB2 -0.06 0.02 -0.07 -0.04 1.90 1.75 2o10A11 ARG 28 HB3 -0.11 0.01 0.09 -0.04 1.80 1.75 2o10A11 ARG 28 HG2 -0.81 0.01 -0.02 -0.04 1.67 0.82 2o10A11 ARG 28 HG3 -0.23 -0.00 0.13 -0.04 1.67 1.52 2o10A11 ARG 28 HD2 -0.00 -0.02 0.10 -0.04 3.22 3.26 2o10A11 ARG 28 HD3 0.18 0.04 0.08 -0.04 3.22 3.48 2o10A11 SER 29 H -0.33 0.20 0.19 -0.55 8.46 7.97 2o10A11 SER 29 HA -0.18 0.19 0.70 -0.75 4.49 4.44 2o10A11 SER 29 HB2 -0.22 0.10 0.10 -0.04 3.95 3.89 2o10A11 SER 29 HB3 -0.14 -0.02 -0.06 -0.04 3.93 3.67 2o10A11 PHE 30 H 0.00 0.78 0.43 -0.55 8.34 9.00 2o10A11 PHE 30 HA -0.14 -0.11 0.87 -0.75 4.62 4.49 2o10A11 PHE 30 HB2 0.07 0.07 -0.04 -0.04 3.15 3.20 2o10A11 PHE 30 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.12 2o10A11 PHE 30 HD2 0.01 -0.12 0.00 -0.04 7.28 7.13 2o10A11 PHE 30 HE2 -0.02 0.06 -0.10 -0.04 7.38 7.27 2o10A11 PHE 30 HZ -0.05 0.14 -0.00 -0.04 7.32 7.37 2o10A11 HIS 31 H 0.05 0.05 0.18 -0.55 8.41 8.13 2o10A11 HIS 31 HA 0.06 0.68 0.93 -0.75 4.63 5.54 2o10A11 HIS 31 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 2o10A11 HIS 31 HB3 0.05 -0.13 0.14 -0.04 3.20 3.22 2o10A11 HIS 31 HD2 0.02 0.09 0.11 -0.04 6.97 7.14 2o10A11 HIS 31 HE1 -0.00 -0.07 -0.10 -0.04 7.75 7.53 2o10A11 LYS 32 H 0.16 0.32 0.07 -0.55 8.42 8.43 2o10A11 LYS 32 HA 0.09 0.14 0.38 -0.75 4.32 4.18 2o10A11 LYS 32 HB2 0.04 0.08 -0.08 -0.04 1.87 1.87 2o10A11 LYS 32 HB3 0.07 -0.02 0.04 -0.04 1.79 1.84 2o10A11 LYS 32 HG2 0.07 -0.01 -0.13 -0.04 1.46 1.34 2o10A11 LYS 32 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 2o10A11 LYS 32 HD2 0.00 0.07 -0.01 -0.04 1.69 1.71 2o10A11 LYS 32 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2o10A11 LYS 32 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2o10A11 LYS 32 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2o10A11 THR 33 H 0.13 0.08 -0.17 -0.55 8.28 7.77 2o10A11 THR 33 HA 0.17 0.17 0.54 -0.75 4.39 4.52 2o10A11 THR 33 HB 0.06 -0.00 -0.01 -0.04 4.32 4.32 2o10A11 THR 33 HG23 0.12 0.02 0.07 -0.04 1.22 1.39 2o10A11 CYS 34 H 0.15 0.19 -0.85 -0.55 8.50 7.44 2o10A11 CYS 34 HA -0.21 0.27 0.80 -0.75 4.58 4.69 2o10A11 CYS 34 HB2 0.16 -0.16 0.18 -0.04 2.97 3.10 2o10A11 CYS 34 HB3 0.02 0.06 0.19 -0.04 2.97 3.20 2o10A11 PHE 35 H 0.13 0.19 -0.48 -0.55 8.34 7.63 2o10A11 PHE 35 HA -0.17 0.13 0.64 -0.75 4.62 4.47 2o10A11 PHE 35 HB2 0.03 -0.00 0.02 -0.04 3.15 3.15 2o10A11 PHE 35 HB3 0.04 0.10 0.02 -0.04 3.06 3.18 2o10A11 PHE 35 HD2 0.01 0.08 -0.08 -0.04 7.28 7.25 2o10A11 PHE 35 HE2 0.01 -0.08 -0.24 -0.04 7.38 7.03 2o10A11 PHE 35 HZ 0.00 -0.01 -0.21 -0.04 7.32 7.06 2o10A11 HIS 36 H -0.17 0.06 -0.26 -0.55 8.41 7.49 2o10A11 HIS 36 HA -0.21 0.03 0.72 -0.75 4.63 4.41 2o10A11 HIS 36 HB2 -0.04 0.32 -0.12 -0.04 3.26 3.38 2o10A11 HIS 36 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 2o10A11 HIS 36 HD2 -0.01 -0.11 -0.23 -0.04 6.97 6.58 2o10A11 HIS 36 HE1 0.03 -0.02 0.08 -0.04 7.75 7.80 2o10A11 CYS 37 H 0.06 0.69 0.12 -0.55 8.50 8.83 2o10A11 CYS 37 HA -0.07 0.06 0.13 -0.75 4.58 3.95 2o10A11 CYS 37 HB2 0.04 0.14 0.19 -0.04 2.97 3.29 2o10A11 CYS 37 HB3 0.07 -0.26 0.25 -0.04 2.97 2.99 2o10A11 MET 38 H -0.07 0.24 0.21 -0.55 8.47 8.30 2o10A11 MET 38 HA -0.07 0.21 0.48 -0.75 4.52 4.38 2o10A11 MET 38 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 2o10A11 MET 38 HB3 -0.03 0.05 0.17 -0.04 2.03 2.19 2o10A11 MET 38 HG2 -0.40 0.10 0.15 -0.04 2.63 2.44 2o10A11 MET 38 HG3 -0.38 -0.05 0.12 -0.04 2.56 2.21 2o10A11 MET 38 HE3 -0.90 0.02 0.01 -0.04 2.10 1.19 2o10A11 ALA 39 H 0.15 -0.25 -0.39 -0.55 8.40 7.36 2o10A11 ALA 39 HA 0.07 0.35 0.93 -0.75 4.34 4.92 2o10A11 ALA 39 HB3 0.04 -0.03 0.06 -0.04 1.41 1.43 2o10A11 CYS 40 H 0.06 -0.12 0.12 -0.55 8.50 8.01 2o10A11 CYS 40 HA 0.03 0.32 0.66 -0.75 4.58 4.84 2o10A11 CYS 40 HB2 0.02 0.11 0.11 -0.04 2.97 3.17 2o10A11 CYS 40 HB3 0.02 0.02 0.04 -0.04 2.97 3.01 2o10A11 ARG 41 H 0.07 -0.07 -0.17 -0.55 8.46 7.73 2o10A11 ARG 41 HA 0.23 0.37 0.19 -0.75 4.34 4.37 2o10A11 ARG 41 HB2 0.08 0.23 -0.12 -0.04 1.90 2.05 2o10A11 ARG 41 HB3 0.19 -0.05 0.14 -0.04 1.80 2.03 2o10A11 ARG 41 HG2 0.07 0.01 -0.33 -0.04 1.67 1.38 2o10A11 ARG 41 HG3 0.09 -0.02 -0.12 -0.04 1.67 1.58 2o10A11 ARG 41 HD2 0.24 -0.07 -0.04 -0.04 3.22 3.30 2o10A11 ARG 41 HD3 0.05 0.24 -0.09 -0.04 3.22 3.39 2o10A11 LYS 42 H 0.06 -0.16 -0.31 -0.55 8.42 7.44 2o10A11 LYS 42 HA -0.01 0.17 0.52 -0.75 4.32 4.24 2o10A11 LYS 42 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 2o10A11 LYS 42 HB3 0.02 -0.20 0.07 -0.04 1.79 1.64 2o10A11 LYS 42 HG2 0.00 0.13 -0.26 -0.04 1.46 1.29 2o10A11 LYS 42 HG3 -0.00 0.08 0.05 -0.04 1.46 1.54 2o10A11 LYS 42 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2o10A11 LYS 42 HD3 0.01 -0.21 0.02 -0.04 1.68 1.46 2o10A11 LYS 42 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2o10A11 LYS 42 HE3 0.00 0.07 -0.02 -0.04 2.99 3.01 2o10A11 ALA 43 H -0.04 0.16 0.14 -0.55 8.40 8.11 2o10A11 ALA 43 HA 0.00 0.07 0.48 -0.75 4.34 4.14 2o10A11 ALA 43 HB3 -0.05 0.03 0.08 -0.04 1.41 1.44 2o10A11 LEU 44 H 0.03 0.16 0.19 -0.55 8.37 8.21 2o10A11 LEU 44 HA -0.02 0.06 0.75 -0.75 4.35 4.39 2o10A11 LEU 44 HB2 -0.35 0.17 0.08 -0.04 1.64 1.50 2o10A11 LEU 44 HB3 -0.27 0.08 -0.08 -0.04 1.64 1.32 2o10A11 LEU 44 HG -0.19 0.09 -0.24 -0.04 1.64 1.27 2o10A11 LEU 44 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 2o10A11 LEU 44 HD23 -0.06 -0.05 -0.19 -0.04 0.89 0.55 2o10A11 ASP 45 H 0.04 0.07 0.16 -0.55 8.40 8.13 2o10A11 ASP 45 HA 0.28 0.32 0.73 -0.75 4.63 5.20 2o10A11 ASP 45 HB2 0.09 0.02 0.18 -0.04 2.71 2.95 2o10A11 ASP 45 HB3 0.07 0.11 -0.01 -0.04 2.70 2.84 2o10A11 SER 46 H 0.12 0.21 0.13 -0.55 8.46 8.38 2o10A11 SER 46 HA 0.18 0.12 0.28 -0.75 4.49 4.31 2o10A11 SER 46 HB2 0.05 0.08 0.04 -0.04 3.95 4.08 2o10A11 SER 46 HB3 0.06 0.04 0.11 -0.04 3.93 4.10 2o10A11 THR 47 H 0.05 -0.03 -0.30 -0.55 8.28 7.45 2o10A11 THR 47 HA 0.02 0.17 0.38 -0.75 4.39 4.20 2o10A11 THR 47 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 2o10A11 THR 47 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 2o10A11 THR 48 H 0.03 0.07 -0.25 -0.55 8.28 7.58 2o10A11 THR 48 HA -0.01 0.20 0.53 -0.75 4.39 4.35 2o10A11 THR 48 HB -0.01 -0.06 0.05 -0.04 4.32 4.26 2o10A11 THR 48 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2o10A11 VAL 49 H -0.00 0.34 -0.04 -0.55 8.24 7.99 2o10A11 VAL 49 HA -0.09 -0.03 0.32 -0.75 4.13 3.58 2o10A11 VAL 49 HB -0.26 -0.05 -0.04 -0.04 2.12 1.72 2o10A11 VAL 49 HG13 0.08 0.07 -0.02 -0.04 0.97 1.05 2o10A11 VAL 49 HG23 -0.15 -0.02 -0.30 -0.04 0.95 0.44 2o10A11 ALA 50 H -0.05 0.59 0.32 -0.55 8.40 8.71 2o10A11 ALA 50 HA -0.14 0.18 0.92 -0.75 4.34 4.55 2o10A11 ALA 50 HB3 -0.31 0.01 0.00 -0.04 1.41 1.07 2o10A11 ALA 51 H -0.03 0.24 0.08 -0.55 8.40 8.14 2o10A11 ALA 51 HA 0.05 0.14 0.99 -0.75 4.34 4.76 2o10A11 ALA 51 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2o10A11 HIS 52 H 0.17 0.82 0.12 -0.55 8.41 8.98 2o10A11 HIS 52 HA 0.10 0.13 0.69 -0.75 4.63 4.79 2o10A11 HIS 52 HB2 0.29 0.06 -0.14 -0.04 3.26 3.44 2o10A11 HIS 52 HB3 0.26 -0.03 0.11 -0.04 3.20 3.49 2o10A11 HIS 52 HD2 0.15 -0.08 -0.04 -0.04 6.97 6.95 2o10A11 HIS 52 HE1 0.10 0.01 -0.02 -0.04 7.75 7.80 2o10A11 GLU 53 H -0.06 0.18 -0.06 -0.55 8.60 8.11 2o10A11 GLU 53 HA -0.03 0.05 0.34 -0.75 4.29 3.90 2o10A11 GLU 53 HB2 -0.18 0.01 -0.06 -0.04 2.09 1.82 2o10A11 GLU 53 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 2o10A11 GLU 53 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 2o10A11 GLU 53 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2o10A11 SER 54 H 0.11 0.30 0.44 -0.55 8.46 8.76 2o10A11 SER 54 HA 0.06 0.09 0.31 -0.75 4.49 4.20 2o10A11 SER 54 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 2o10A11 SER 54 HB3 0.06 -0.03 0.10 -0.04 3.93 4.02 2o10A11 GLU 55 H 0.12 0.34 -0.28 -0.55 8.60 8.22 2o10A11 GLU 55 HA 0.01 0.25 0.91 -0.75 4.29 4.70 2o10A11 GLU 55 HB2 0.10 -0.00 -0.04 -0.04 2.09 2.11 2o10A11 GLU 55 HB3 -0.38 -0.04 0.02 -0.04 1.99 1.55 2o10A11 GLU 55 HG2 0.03 0.13 -0.06 -0.04 2.34 2.40 2o10A11 GLU 55 HG3 0.09 -0.08 -0.38 -0.04 2.34 1.93 2o10A11 ILE 56 H -0.50 0.27 0.15 -0.55 8.25 7.62 2o10A11 ILE 56 HA -0.14 0.17 0.87 -0.75 4.18 4.32 2o10A11 ILE 56 HB -0.15 -0.00 -0.11 -0.04 1.89 1.58 2o10A11 ILE 56 HG12 -0.46 -0.07 -0.36 -0.04 1.49 0.56 2o10A11 ILE 56 HG13 -0.32 -0.02 -0.29 -0.04 1.21 0.54 2o10A11 ILE 56 HG23 -0.31 0.02 -0.18 -0.04 0.93 0.42 2o10A11 ILE 56 HD13 -0.67 0.08 -0.09 -0.04 0.88 0.15 2o10A11 TYR 57 H -0.01 0.79 0.28 -0.55 8.29 8.80 2o10A11 TYR 57 HA -0.07 -0.06 0.71 -0.75 4.56 4.39 2o10A11 TYR 57 HB2 0.11 0.19 0.03 -0.04 3.06 3.35 2o10A11 TYR 57 HB3 0.03 -0.29 0.20 -0.04 2.98 2.88 2o10A11 TYR 57 HD2 0.08 -0.10 -0.06 -0.04 7.15 7.03 2o10A11 TYR 57 HE2 0.03 0.06 -0.13 -0.04 6.85 6.76 2o10A11 CYS 58 H 0.14 -0.05 0.20 -0.55 8.50 8.25 2o10A11 CYS 58 HA 0.01 0.28 0.71 -0.75 4.58 4.83 2o10A11 CYS 58 HB2 0.02 0.08 0.19 -0.04 2.97 3.22 2o10A11 CYS 58 HB3 0.03 0.05 0.15 -0.04 2.97 3.15 2o10A11 LYS 59 H 0.02 0.21 0.18 -0.55 8.42 8.27 2o10A11 LYS 59 HA 0.05 0.22 0.63 -0.75 4.32 4.47 2o10A11 LYS 59 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 2o10A11 LYS 59 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 2o10A11 LYS 59 HG2 -0.09 0.05 -0.01 -0.04 1.46 1.37 2o10A11 LYS 59 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 2o10A11 LYS 59 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 2o10A11 LYS 59 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 2o10A11 LYS 59 HE2 -0.03 -0.03 0.12 -0.04 2.99 3.01 2o10A11 LYS 59 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 2o10A11 VAL 60 H 0.05 -0.05 -0.13 -0.55 8.24 7.56 2o10A11 VAL 60 HA 0.04 0.25 0.54 -0.75 4.13 4.21 2o10A11 VAL 60 HB 0.02 -0.13 0.11 -0.04 2.12 2.08 2o10A11 VAL 60 HG13 0.01 0.05 -0.08 -0.04 0.97 0.90 2o10A11 VAL 60 HG23 0.02 0.02 0.03 -0.04 0.95 0.97 2o10A11 CYS 61 H 0.04 -0.03 -0.06 -0.55 8.50 7.91 2o10A11 CYS 61 HA -0.05 0.19 0.40 -0.75 4.58 4.37 2o10A11 CYS 61 HB2 -0.01 -0.06 0.08 -0.04 2.97 2.93 2o10A11 CYS 61 HB3 -0.18 0.14 0.04 -0.04 2.97 2.93 2o10A11 TYR 62 H 0.16 0.12 -0.41 -0.55 8.29 7.61 2o10A11 TYR 62 HA 0.05 0.08 0.44 -0.75 4.56 4.37 2o10A11 TYR 62 HB2 0.10 0.14 0.08 -0.04 3.06 3.34 2o10A11 TYR 62 HB3 0.04 0.00 0.06 -0.04 2.98 3.04 2o10A11 TYR 62 HD2 0.10 0.02 -0.19 -0.04 7.15 7.04 2o10A11 TYR 62 HE2 -0.12 0.02 -0.12 -0.04 6.85 6.60 2o10A11 GLY 63 H 0.17 0.24 -0.46 -0.55 8.43 7.84 2o10A11 GLY 63 HA2 0.10 0.04 0.34 -0.51 4.01 3.98 2o10A11 GLY 63 HA3 0.08 0.09 0.28 -0.51 4.01 3.95 2o10A11 ARG 64 H -0.01 0.13 -0.55 -0.55 8.46 7.47 2o10A11 ARG 64 HA -0.04 0.08 0.52 -0.75 4.34 4.14 2o10A11 ARG 64 HB2 -0.09 0.09 0.15 -0.04 1.90 2.00 2o10A11 ARG 64 HB3 -0.07 -0.01 -0.00 -0.04 1.80 1.67 2o10A11 ARG 64 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.58 2o10A11 ARG 64 HG3 -0.02 0.25 0.02 -0.04 1.67 1.87 2o10A11 ARG 64 HD2 -0.02 -0.06 -0.09 -0.04 3.22 3.00 2o10A11 ARG 64 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.03 2o10A11 ARG 65 H -0.16 0.40 -0.10 -0.55 8.46 8.04 2o10A11 ARG 65 HA -0.25 0.03 0.35 -0.75 4.34 3.71 2o10A11 ARG 65 HB2 -0.47 0.05 0.12 -0.04 1.90 1.56 2o10A11 ARG 65 HB3 -0.59 -0.03 -0.00 -0.04 1.80 1.13 2o10A11 ARG 65 HG2 -0.29 -0.03 0.01 -0.04 1.67 1.32 2o10A11 ARG 65 HG3 -0.31 0.21 0.09 -0.04 1.67 1.63 2o10A11 ARG 65 HD2 -0.66 -0.08 -0.07 -0.04 3.22 2.37 2o10A11 ARG 65 HD3 -0.41 -0.02 -0.06 -0.04 3.22 2.69 2o10A11 TYR 66 H -0.11 0.42 -0.23 -0.55 8.29 7.82 2o10A11 TYR 66 HA -0.17 0.14 0.36 -0.75 4.56 4.14 2o10A11 TYR 66 HB2 -0.35 0.07 0.02 -0.04 3.06 2.76 2o10A11 TYR 66 HB3 -0.17 -0.03 0.02 -0.04 2.98 2.75 2o10A11 TYR 66 HD2 -0.57 0.16 0.01 -0.04 7.15 6.71 2o10A11 TYR 66 HE2 -0.38 -0.03 -0.05 -0.04 6.85 6.35