============================================================================= 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 -19.686 0.778 2.408 -99.200 -91.000 HIS 13 0.900 -20.687 -6.296 3.492 -99.200 -91.000 PHE 24 1.000 -4.785 0.046 3.852 -99.200 -91.000 HIS 25 0.900 -11.669 0.097 -1.917 -99.200 -91.000 PHE 29 1.000 -3.473 -7.755 1.668 -99.200 -91.000 HIS 30 0.900 -3.138 -5.645 -5.700 -99.200 -91.000 HIS 46 0.900 7.556 -0.082 10.879 -99.200 -91.000 TYR 51 0.840 4.895 0.838 2.137 -99.200 -91.000 TYR 56 0.840 9.030 -3.666 6.024 -99.200 -91.000 TYR 60 0.840 10.641 0.953 7.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o10A16 GLY 7 HA2 0.05 -0.07 0.18 -0.51 4.01 3.66 2o10A16 GLY 7 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.76 2o10A16 ALA 8 H -0.21 0.52 0.25 -0.55 8.40 8.41 2o10A16 ALA 8 HA -0.10 0.23 0.87 -0.75 4.34 4.58 2o10A16 ALA 8 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.25 2o10A16 LYS 9 H -0.14 0.22 0.16 -0.55 8.42 8.11 2o10A16 LYS 9 HA -0.17 0.06 0.93 -0.75 4.32 4.38 2o10A16 LYS 9 HB2 -0.08 0.13 -0.14 -0.04 1.87 1.74 2o10A16 LYS 9 HB3 -0.09 -0.01 -0.14 -0.04 1.79 1.51 2o10A16 LYS 9 HG2 -0.08 -0.05 -0.02 -0.04 1.46 1.26 2o10A16 LYS 9 HG3 -0.10 -0.00 -0.11 -0.04 1.46 1.21 2o10A16 LYS 9 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 2o10A16 LYS 9 HD3 -0.04 0.14 -0.12 -0.04 1.68 1.62 2o10A16 LYS 9 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2o10A16 LYS 9 HE3 -0.04 0.05 -0.12 -0.04 2.99 2.85 2o10A16 CYS 10 H -0.19 0.65 0.09 -0.55 8.50 8.51 2o10A16 CYS 10 HA -0.26 0.11 0.47 -0.75 4.58 4.14 2o10A16 CYS 10 HB2 -0.75 0.08 0.00 -0.04 2.97 2.26 2o10A16 CYS 10 HB3 -0.13 -0.03 0.10 -0.04 2.97 2.87 2o10A16 GLY 11 H -0.14 0.31 0.35 -0.55 8.43 8.40 2o10A16 GLY 11 HA2 0.02 0.16 0.59 -0.51 4.01 4.27 2o10A16 GLY 11 HA3 0.25 0.02 0.38 -0.51 4.01 4.15 2o10A16 ALA 12 H 0.17 -0.19 -0.23 -0.55 8.40 7.60 2o10A16 ALA 12 HA 0.07 0.24 0.87 -0.75 4.34 4.76 2o10A16 ALA 12 HB3 0.05 -0.02 0.09 -0.04 1.41 1.48 2o10A16 CYS 13 H 0.04 -0.17 0.01 -0.55 8.50 7.83 2o10A16 CYS 13 HA 0.05 0.20 0.61 -0.75 4.58 4.69 2o10A16 CYS 13 HB2 0.08 0.02 0.13 -0.04 2.97 3.15 2o10A16 CYS 13 HB3 0.09 -0.08 0.24 -0.04 2.97 3.18 2o10A16 GLU 14 H 0.04 0.11 0.16 -0.55 8.60 8.36 2o10A16 GLU 14 HA 0.00 0.32 0.77 -0.75 4.29 4.62 2o10A16 GLU 14 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 2o10A16 GLU 14 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 2o10A16 GLU 14 HG2 0.02 -0.01 -0.27 -0.04 2.34 2.04 2o10A16 GLU 14 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2o10A16 LYS 15 H 0.05 -0.08 -0.04 -0.55 8.42 7.79 2o10A16 LYS 15 HA 0.03 0.19 0.56 -0.75 4.32 4.35 2o10A16 LYS 15 HB2 0.27 -0.02 0.04 -0.04 1.87 2.12 2o10A16 LYS 15 HB3 0.10 0.03 0.14 -0.04 1.79 2.01 2o10A16 LYS 15 HG2 0.05 0.08 -0.03 -0.04 1.46 1.52 2o10A16 LYS 15 HG3 0.08 -0.20 0.12 -0.04 1.46 1.42 2o10A16 LYS 15 HD2 0.07 -0.02 0.04 -0.04 1.69 1.74 2o10A16 LYS 15 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2o10A16 LYS 15 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 2o10A16 LYS 15 HE3 0.02 0.03 0.01 -0.04 2.99 3.02 2o10A16 THR 16 H 0.03 0.09 0.17 -0.55 8.28 8.03 2o10A16 THR 16 HA -0.16 0.22 0.56 -0.75 4.39 4.25 2o10A16 THR 16 HB -0.20 -0.08 -0.05 -0.04 4.32 3.95 2o10A16 THR 16 HG23 -0.34 0.04 0.01 -0.04 1.22 0.89 2o10A16 VAL 17 H -0.35 0.93 0.21 -0.55 8.24 8.48 2o10A16 VAL 17 HA -0.03 0.07 0.78 -0.75 4.13 4.20 2o10A16 VAL 17 HB -0.23 -0.01 -0.40 -0.04 2.12 1.44 2o10A16 VAL 17 HG13 -0.08 -0.01 -0.42 -0.04 0.97 0.42 2o10A16 VAL 17 HG23 -0.45 -0.01 -0.42 -0.04 0.95 0.03 2o10A16 TYR 18 H 0.03 0.08 0.01 -0.55 8.29 7.86 2o10A16 TYR 18 HA 0.01 0.30 0.81 -0.75 4.56 4.92 2o10A16 TYR 18 HB2 -0.15 -0.10 0.04 -0.04 3.06 2.81 2o10A16 TYR 18 HB3 0.00 -0.05 0.20 -0.04 2.98 3.09 2o10A16 TYR 18 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 2o10A16 TYR 18 HE2 0.01 0.08 -0.06 -0.04 6.85 6.84 2o10A16 HIS 19 H 0.25 0.22 0.13 -0.55 8.41 8.46 2o10A16 HIS 19 HA 0.05 0.12 0.30 -0.75 4.63 4.34 2o10A16 HIS 19 HB2 0.03 0.07 0.07 -0.04 3.26 3.39 2o10A16 HIS 19 HB3 0.05 0.04 0.13 -0.04 3.20 3.37 2o10A16 HIS 19 HD2 0.02 0.05 -0.18 -0.04 6.97 6.80 2o10A16 HIS 19 HE1 -0.05 0.04 0.02 -0.04 7.75 7.72 2o10A16 ALA 20 H -0.49 -0.01 -0.39 -0.55 8.40 6.97 2o10A16 ALA 20 HA -0.06 0.12 0.27 -0.75 4.34 3.92 2o10A16 ALA 20 HB3 -0.19 0.00 0.04 -0.04 1.41 1.22 2o10A16 GLU 21 H 0.00 0.11 -0.23 -0.55 8.60 7.94 2o10A16 GLU 21 HA 0.03 0.27 0.92 -0.75 4.29 4.75 2o10A16 GLU 21 HB2 0.06 -0.30 0.28 -0.04 2.09 2.09 2o10A16 GLU 21 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.96 2o10A16 GLU 21 HG2 0.25 0.04 -0.02 -0.04 2.34 2.57 2o10A16 GLU 21 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 2o10A16 GLU 22 H 0.03 0.30 -0.27 -0.55 8.60 8.11 2o10A16 GLU 22 HA 0.04 0.31 0.82 -0.75 4.29 4.71 2o10A16 GLU 22 HB2 0.01 0.07 -0.20 -0.04 2.09 1.93 2o10A16 GLU 22 HB3 0.03 0.00 -0.03 -0.04 1.99 1.95 2o10A16 GLU 22 HG2 -0.00 -0.05 -0.48 -0.04 2.34 1.76 2o10A16 GLU 22 HG3 -0.05 -0.05 -0.19 -0.04 2.34 2.01 2o10A16 ILE 23 H 0.07 0.72 0.17 -0.55 8.25 8.65 2o10A16 ILE 23 HA -0.01 0.12 0.38 -0.75 4.18 3.92 2o10A16 ILE 23 HB 0.08 0.03 -0.02 -0.04 1.89 1.94 2o10A16 ILE 23 HG12 -0.37 -0.02 -0.05 -0.04 1.49 1.02 2o10A16 ILE 23 HG13 -0.10 0.19 0.02 -0.04 1.21 1.28 2o10A16 ILE 23 HG23 -0.22 -0.01 -0.27 -0.04 0.93 0.39 2o10A16 ILE 23 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 2o10A16 GLN 24 H 0.02 0.18 -0.08 -0.55 8.47 8.04 2o10A16 GLN 24 HA 0.01 0.31 0.64 -0.75 4.36 4.56 2o10A16 GLN 24 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2o10A16 GLN 24 HB3 -0.00 0.02 -0.25 -0.04 2.02 1.74 2o10A16 GLN 24 HG2 -0.06 -0.01 -0.32 -0.04 2.40 1.97 2o10A16 GLN 24 HG3 -0.02 -0.06 -0.21 -0.04 2.39 2.06 2o10A16 GLN 24 HE21 -0.02 -0.03 -0.14 -0.04 6.97 6.73 2o10A16 GLN 24 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.56 2o10A16 CYS 25 H 0.22 0.72 0.27 -0.55 8.50 9.16 2o10A16 CYS 25 HA 0.20 0.11 0.63 -0.75 4.58 4.76 2o10A16 CYS 25 HB2 0.34 0.01 0.09 -0.04 2.97 3.37 2o10A16 CYS 25 HB3 0.23 -0.01 -0.05 -0.04 2.97 3.09 2o10A16 ASN 26 H 0.09 0.23 0.05 -0.55 8.53 8.36 2o10A16 ASN 26 HA 0.05 0.04 0.31 -0.75 4.76 4.41 2o10A16 ASN 26 HB2 0.05 -0.07 -0.36 -0.04 2.88 2.46 2o10A16 ASN 26 HB3 0.07 0.14 0.03 -0.04 2.79 2.98 2o10A16 ASN 26 HD21 0.02 0.11 -0.42 -0.04 7.03 6.70 2o10A16 ASN 26 HD22 0.01 -0.05 -0.23 -0.04 7.74 7.43 2o10A16 GLY 27 H 0.06 0.63 -0.02 -0.55 8.43 8.56 2o10A16 GLY 27 HA2 -0.00 0.04 0.17 -0.51 4.01 3.70 2o10A16 GLY 27 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2o10A16 ARG 28 H 0.01 0.24 -0.01 -0.55 8.46 8.15 2o10A16 ARG 28 HA -0.19 0.16 0.89 -0.75 4.34 4.44 2o10A16 ARG 28 HB2 -0.13 0.07 0.12 -0.04 1.90 1.92 2o10A16 ARG 28 HB3 -0.63 0.03 0.05 -0.04 1.80 1.21 2o10A16 ARG 28 HG2 -0.04 -0.06 -0.44 -0.04 1.67 1.10 2o10A16 ARG 28 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 2o10A16 ARG 28 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2o10A16 ARG 28 HD3 -0.16 -0.01 0.07 -0.04 3.22 3.08 2o10A16 SER 29 H -0.32 0.19 0.12 -0.55 8.46 7.90 2o10A16 SER 29 HA -0.17 0.09 0.52 -0.75 4.49 4.17 2o10A16 SER 29 HB2 -0.23 0.04 0.06 -0.04 3.95 3.78 2o10A16 SER 29 HB3 -0.15 -0.01 -0.14 -0.04 3.93 3.59 2o10A16 PHE 30 H 0.01 0.53 0.29 -0.55 8.34 8.62 2o10A16 PHE 30 HA -0.14 -0.02 0.85 -0.75 4.62 4.56 2o10A16 PHE 30 HB2 0.07 0.11 0.05 -0.04 3.15 3.34 2o10A16 PHE 30 HB3 -0.01 0.00 0.11 -0.04 3.06 3.13 2o10A16 PHE 30 HD2 -0.01 -0.12 0.10 -0.04 7.28 7.21 2o10A16 PHE 30 HE2 -0.04 0.05 0.03 -0.04 7.38 7.38 2o10A16 PHE 30 HZ -0.05 0.11 0.04 -0.04 7.32 7.38 2o10A16 HIS 31 H 0.07 0.03 0.15 -0.55 8.41 8.12 2o10A16 HIS 31 HA 0.03 0.61 0.74 -0.75 4.63 5.26 2o10A16 HIS 31 HB2 0.03 -0.03 0.14 -0.04 3.26 3.36 2o10A16 HIS 31 HB3 0.01 -0.15 0.15 -0.04 3.20 3.17 2o10A16 HIS 31 HD2 -0.01 0.08 0.05 -0.04 6.97 7.04 2o10A16 HIS 31 HE1 -0.01 -0.07 -0.07 -0.04 7.75 7.55 2o10A16 LYS 32 H 0.13 0.24 0.22 -0.55 8.42 8.46 2o10A16 LYS 32 HA 0.05 0.16 0.34 -0.75 4.32 4.12 2o10A16 LYS 32 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 2o10A16 LYS 32 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 2o10A16 LYS 32 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.29 2o10A16 LYS 32 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2o10A16 LYS 32 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2o10A16 LYS 32 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2o10A16 LYS 32 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2o10A16 LYS 32 HE3 0.01 -0.03 0.09 -0.04 2.99 3.02 2o10A16 THR 33 H 0.02 0.07 -0.06 -0.55 8.28 7.77 2o10A16 THR 33 HA -0.11 0.19 0.55 -0.75 4.39 4.26 2o10A16 THR 33 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2o10A16 THR 33 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 2o10A16 CYS 34 H 0.05 -0.03 -0.70 -0.55 8.50 7.28 2o10A16 CYS 34 HA -0.14 0.21 0.65 -0.75 4.58 4.55 2o10A16 CYS 34 HB2 0.15 -0.17 0.17 -0.04 2.97 3.07 2o10A16 CYS 34 HB3 0.04 0.06 0.21 -0.04 2.97 3.23 2o10A16 PHE 35 H -0.03 0.20 -0.78 -0.55 8.34 7.17 2o10A16 PHE 35 HA -0.09 0.14 0.66 -0.75 4.62 4.58 2o10A16 PHE 35 HB2 0.01 0.05 0.02 -0.04 3.15 3.20 2o10A16 PHE 35 HB3 0.02 0.06 0.00 -0.04 3.06 3.10 2o10A16 PHE 35 HD2 0.05 0.06 -0.05 -0.04 7.28 7.30 2o10A16 PHE 35 HE2 0.03 -0.05 -0.23 -0.04 7.38 7.08 2o10A16 PHE 35 HZ 0.01 0.01 -0.11 -0.04 7.32 7.18 2o10A16 HIS 36 H -0.18 0.02 -0.70 -0.55 8.41 7.00 2o10A16 HIS 36 HA -0.10 -0.05 0.63 -0.75 4.63 4.35 2o10A16 HIS 36 HB2 -0.02 0.05 -0.12 -0.04 3.26 3.13 2o10A16 HIS 36 HB3 -0.02 0.01 -0.17 -0.04 3.20 2.97 2o10A16 HIS 36 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 2o10A16 HIS 36 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2o10A16 CYS 37 H 0.03 0.60 0.14 -0.55 8.50 8.72 2o10A16 CYS 37 HA -0.03 0.11 0.43 -0.75 4.58 4.34 2o10A16 CYS 37 HB2 0.02 0.09 0.21 -0.04 2.97 3.24 2o10A16 CYS 37 HB3 0.03 -0.24 0.26 -0.04 2.97 2.98 2o10A16 MET 38 H 0.02 0.44 0.37 -0.55 8.47 8.75 2o10A16 MET 38 HA 0.01 0.16 0.42 -0.75 4.52 4.35 2o10A16 MET 38 HB2 0.05 -0.03 0.15 -0.04 2.15 2.28 2o10A16 MET 38 HB3 0.06 0.03 0.12 -0.04 2.03 2.20 2o10A16 MET 38 HG2 -0.33 0.14 0.18 -0.04 2.63 2.59 2o10A16 MET 38 HG3 -0.33 -0.08 0.12 -0.04 2.56 2.22 2o10A16 MET 38 HE3 -0.69 -0.01 0.05 -0.04 2.10 1.42 2o10A16 ALA 39 H 0.26 -0.21 -0.30 -0.55 8.40 7.60 2o10A16 ALA 39 HA 0.01 0.26 0.60 -0.75 4.34 4.46 2o10A16 ALA 39 HB3 -0.28 -0.04 0.06 -0.04 1.41 1.11 2o10A16 CYS 40 H 0.04 -0.21 -0.07 -0.55 8.50 7.71 2o10A16 CYS 40 HA 0.00 0.36 1.02 -0.75 4.58 5.21 2o10A16 CYS 40 HB2 -0.00 0.12 0.09 -0.04 2.97 3.14 2o10A16 CYS 40 HB3 -0.01 0.06 0.04 -0.04 2.97 3.02 2o10A16 ARG 41 H 0.01 -0.26 0.22 -0.55 8.46 7.88 2o10A16 ARG 41 HA 0.05 0.29 0.26 -0.75 4.34 4.18 2o10A16 ARG 41 HB2 0.03 0.39 0.10 -0.04 1.90 2.38 2o10A16 ARG 41 HB3 0.01 -0.08 -0.06 -0.04 1.80 1.63 2o10A16 ARG 41 HG2 0.05 0.01 0.05 -0.04 1.67 1.73 2o10A16 ARG 41 HG3 0.04 -0.08 0.14 -0.04 1.67 1.73 2o10A16 ARG 41 HD2 0.15 -0.04 0.01 -0.04 3.22 3.31 2o10A16 ARG 41 HD3 0.14 -0.05 -0.00 -0.04 3.22 3.27 2o10A16 LYS 42 H 0.00 -0.22 0.26 -0.55 8.42 7.91 2o10A16 LYS 42 HA -0.06 0.16 0.52 -0.75 4.32 4.19 2o10A16 LYS 42 HB2 -0.01 0.00 0.17 -0.04 1.87 1.99 2o10A16 LYS 42 HB3 -0.01 -0.14 0.16 -0.04 1.79 1.77 2o10A16 LYS 42 HG2 -0.03 0.06 -0.23 -0.04 1.46 1.23 2o10A16 LYS 42 HG3 -0.03 0.08 0.06 -0.04 1.46 1.53 2o10A16 LYS 42 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 2o10A16 LYS 42 HD3 -0.00 -0.20 0.05 -0.04 1.68 1.49 2o10A16 LYS 42 HE2 -0.01 0.09 0.00 -0.04 2.99 3.03 2o10A16 LYS 42 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2o10A16 ALA 43 H -0.12 0.16 0.17 -0.55 8.40 8.06 2o10A16 ALA 43 HA -0.32 0.10 0.63 -0.75 4.34 4.00 2o10A16 ALA 43 HB3 -0.21 0.03 0.12 -0.04 1.41 1.31 2o10A16 LEU 44 H 0.01 0.23 0.16 -0.55 8.37 8.22 2o10A16 LEU 44 HA -0.01 -0.05 0.32 -0.75 4.35 3.85 2o10A16 LEU 44 HB2 -0.23 0.27 0.07 -0.04 1.64 1.71 2o10A16 LEU 44 HB3 -0.11 0.07 -0.14 -0.04 1.64 1.41 2o10A16 LEU 44 HG -0.17 0.07 -0.23 -0.04 1.64 1.27 2o10A16 LEU 44 HD13 -0.04 -0.05 -0.21 -0.04 0.93 0.59 2o10A16 LEU 44 HD23 -0.06 -0.06 -0.20 -0.04 0.89 0.52 2o10A16 ASP 45 H 0.04 0.04 0.15 -0.55 8.40 8.09 2o10A16 ASP 45 HA 0.14 0.30 0.89 -0.75 4.63 5.20 2o10A16 ASP 45 HB2 0.04 0.13 0.06 -0.04 2.71 2.90 2o10A16 ASP 45 HB3 0.04 -0.07 0.09 -0.04 2.70 2.72 2o10A16 SER 46 H 0.09 0.20 0.14 -0.55 8.46 8.35 2o10A16 SER 46 HA 0.19 0.12 0.22 -0.75 4.49 4.27 2o10A16 SER 46 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 2o10A16 SER 46 HB3 0.03 0.07 0.07 -0.04 3.93 4.07 2o10A16 THR 47 H 0.04 -0.00 -0.30 -0.55 8.28 7.47 2o10A16 THR 47 HA 0.02 0.26 0.71 -0.75 4.39 4.63 2o10A16 THR 47 HB 0.00 0.05 0.12 -0.04 4.32 4.45 2o10A16 THR 47 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 2o10A16 THR 48 H 0.03 0.31 -0.20 -0.55 8.28 7.87 2o10A16 THR 48 HA -0.02 0.25 0.85 -0.75 4.39 4.72 2o10A16 THR 48 HB -0.01 -0.08 0.12 -0.04 4.32 4.31 2o10A16 THR 48 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 2o10A16 VAL 49 H 0.01 0.28 -0.08 -0.55 8.24 7.90 2o10A16 VAL 49 HA -0.10 0.01 0.60 -0.75 4.13 3.90 2o10A16 VAL 49 HB -0.22 -0.04 -0.07 -0.04 2.12 1.75 2o10A16 VAL 49 HG13 0.12 0.05 -0.05 -0.04 0.97 1.05 2o10A16 VAL 49 HG23 -0.23 -0.01 -0.31 -0.04 0.95 0.36 2o10A16 ALA 50 H -0.13 0.59 0.27 -0.55 8.40 8.58 2o10A16 ALA 50 HA -0.25 0.21 0.89 -0.75 4.34 4.43 2o10A16 ALA 50 HB3 -0.80 -0.00 -0.04 -0.04 1.41 0.53 2o10A16 ALA 51 H -0.09 0.26 0.04 -0.55 8.40 8.07 2o10A16 ALA 51 HA -0.03 0.32 1.14 -0.75 4.34 5.02 2o10A16 ALA 51 HB3 -0.00 0.00 -0.15 -0.04 1.41 1.21 2o10A16 HIS 52 H 0.15 0.64 0.18 -0.55 8.41 8.84 2o10A16 HIS 52 HA 0.06 0.17 0.95 -0.75 4.63 5.06 2o10A16 HIS 52 HB2 0.26 0.02 -0.16 -0.04 3.26 3.35 2o10A16 HIS 52 HB3 0.19 -0.02 0.10 -0.04 3.20 3.42 2o10A16 HIS 52 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 2o10A16 HIS 52 HE1 0.11 0.02 -0.05 -0.04 7.75 7.79 2o10A16 GLU 53 H -0.04 0.24 0.01 -0.55 8.60 8.26 2o10A16 GLU 53 HA -0.10 0.06 0.37 -0.75 4.29 3.86 2o10A16 GLU 53 HB2 -0.16 0.11 0.17 -0.04 2.09 2.18 2o10A16 GLU 53 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 2o10A16 GLU 53 HG2 -1.38 -0.10 -0.38 -0.04 2.34 0.44 2o10A16 GLU 53 HG3 -0.35 0.04 -0.09 -0.04 2.34 1.90 2o10A16 SER 54 H -0.01 0.51 0.05 -0.55 8.46 8.47 2o10A16 SER 54 HA 0.03 0.09 0.50 -0.75 4.49 4.36 2o10A16 SER 54 HB2 0.00 0.09 -0.28 -0.04 3.95 3.73 2o10A16 SER 54 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.85 2o10A16 GLU 55 H 0.02 0.18 0.23 -0.55 8.60 8.49 2o10A16 GLU 55 HA -0.11 0.18 0.62 -0.75 4.29 4.22 2o10A16 GLU 55 HB2 0.05 0.03 0.15 -0.04 2.09 2.27 2o10A16 GLU 55 HB3 -0.58 -0.01 0.01 -0.04 1.99 1.37 2o10A16 GLU 55 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.30 2o10A16 GLU 55 HG3 0.17 0.02 0.02 -0.04 2.34 2.51 2o10A16 ILE 56 H -0.55 0.23 0.19 -0.55 8.25 7.57 2o10A16 ILE 56 HA -0.25 0.24 0.94 -0.75 4.18 4.35 2o10A16 ILE 56 HB -0.20 0.00 -0.14 -0.04 1.89 1.51 2o10A16 ILE 56 HG12 -0.40 -0.06 -0.37 -0.04 1.49 0.62 2o10A16 ILE 56 HG13 -0.34 -0.05 -0.30 -0.04 1.21 0.49 2o10A16 ILE 56 HG23 -0.49 0.03 -0.00 -0.04 0.93 0.43 2o10A16 ILE 56 HD13 -0.69 0.05 -0.15 -0.04 0.88 0.04 2o10A16 TYR 57 H -0.09 0.76 0.27 -0.55 8.29 8.68 2o10A16 TYR 57 HA -0.05 -0.06 0.87 -0.75 4.56 4.57 2o10A16 TYR 57 HB2 0.17 0.13 0.00 -0.04 3.06 3.33 2o10A16 TYR 57 HB3 0.05 -0.24 0.22 -0.04 2.98 2.97 2o10A16 TYR 57 HD2 0.15 -0.15 -0.00 -0.04 7.15 7.11 2o10A16 TYR 57 HE2 0.09 0.08 -0.13 -0.04 6.85 6.84 2o10A16 CYS 58 H 0.14 -0.02 0.25 -0.55 8.50 8.32 2o10A16 CYS 58 HA -0.00 0.31 0.82 -0.75 4.58 4.95 2o10A16 CYS 58 HB2 0.01 0.10 0.18 -0.04 2.97 3.22 2o10A16 CYS 58 HB3 0.01 0.04 0.19 -0.04 2.97 3.17 2o10A16 LYS 59 H 0.01 0.27 0.21 -0.55 8.42 8.35 2o10A16 LYS 59 HA 0.07 0.13 0.37 -0.75 4.32 4.14 2o10A16 LYS 59 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2o10A16 LYS 59 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 2o10A16 LYS 59 HG2 -0.10 0.01 0.02 -0.04 1.46 1.35 2o10A16 LYS 59 HG3 -0.05 0.17 0.17 -0.04 1.46 1.72 2o10A16 LYS 59 HD2 -0.02 -0.05 0.06 -0.04 1.69 1.64 2o10A16 LYS 59 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.64 2o10A16 LYS 59 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.84 2o10A16 LYS 59 HE3 -0.05 0.02 0.11 -0.04 2.99 3.03 2o10A16 VAL 60 H 0.04 -0.06 -0.42 -0.55 8.24 7.26 2o10A16 VAL 60 HA 0.03 0.23 0.52 -0.75 4.13 4.15 2o10A16 VAL 60 HB 0.01 -0.14 0.09 -0.04 2.12 2.04 2o10A16 VAL 60 HG13 0.00 0.04 -0.09 -0.04 0.97 0.89 2o10A16 VAL 60 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2o10A16 CYS 61 H 0.04 -0.01 -0.05 -0.55 8.50 7.93 2o10A16 CYS 61 HA -0.04 0.18 0.44 -0.75 4.58 4.40 2o10A16 CYS 61 HB2 -0.02 -0.05 0.13 -0.04 2.97 2.99 2o10A16 CYS 61 HB3 -0.22 0.12 0.05 -0.04 2.97 2.88 2o10A16 TYR 62 H 0.20 0.38 -0.22 -0.55 8.29 8.10 2o10A16 TYR 62 HA 0.20 0.06 0.36 -0.75 4.56 4.43 2o10A16 TYR 62 HB2 0.11 0.12 -0.01 -0.04 3.06 3.24 2o10A16 TYR 62 HB3 0.05 0.02 0.06 -0.04 2.98 3.06 2o10A16 TYR 62 HD2 0.12 0.01 -0.12 -0.04 7.15 7.11 2o10A16 TYR 62 HE2 -0.10 0.01 -0.17 -0.04 6.85 6.54 2o10A16 GLY 63 H 0.18 0.36 -0.26 -0.55 8.43 8.17 2o10A16 GLY 63 HA2 0.08 0.08 0.40 -0.51 4.01 4.06 2o10A16 GLY 63 HA3 0.08 0.08 0.27 -0.51 4.01 3.93 2o10A16 ARG 64 H 0.03 0.04 -0.74 -0.55 8.46 7.23 2o10A16 ARG 64 HA -0.02 0.07 0.52 -0.75 4.34 4.15 2o10A16 ARG 64 HB2 -0.02 0.11 0.11 -0.04 1.90 2.06 2o10A16 ARG 64 HB3 -0.06 0.03 0.21 -0.04 1.80 1.94 2o10A16 ARG 64 HG2 -0.07 0.04 -0.22 -0.04 1.67 1.39 2o10A16 ARG 64 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.58 2o10A16 ARG 64 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 2o10A16 ARG 64 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.05 2o10A16 ARG 65 H -0.09 0.53 -0.03 -0.55 8.46 8.32 2o10A16 ARG 65 HA -0.17 0.07 0.47 -0.75 4.34 3.95 2o10A16 ARG 65 HB2 -0.25 -0.05 0.09 -0.04 1.90 1.65 2o10A16 ARG 65 HB3 -0.34 0.02 0.13 -0.04 1.80 1.57 2o10A16 ARG 65 HG2 -0.66 0.02 -0.21 -0.04 1.67 0.78 2o10A16 ARG 65 HG3 -0.28 -0.01 0.03 -0.04 1.67 1.37 2o10A16 ARG 65 HD2 -0.37 -0.02 -0.04 -0.04 3.22 2.75 2o10A16 ARG 65 HD3 -0.27 -0.01 -0.03 -0.04 3.22 2.87 2o10A16 TYR 66 H -0.03 0.47 -0.12 -0.55 8.29 8.05 2o10A16 TYR 66 HA -0.12 0.13 0.35 -0.75 4.56 4.17 2o10A16 TYR 66 HB2 -0.32 0.13 0.06 -0.04 3.06 2.89 2o10A16 TYR 66 HB3 -0.21 -0.04 0.02 -0.04 2.98 2.72 2o10A16 TYR 66 HD2 -0.37 0.14 0.05 -0.04 7.15 6.93 2o10A16 TYR 66 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71