============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 -4.597 -6.626 -14.636 -99.200 -91.000 PHE 9 1.000 -3.222 -3.018 -3.254 -99.200 -91.000 PHE 14 1.000 -12.156 8.527 6.316 -99.200 -91.000 TYR 22 0.840 6.739 9.670 3.574 -99.200 -91.000 TYR 23 0.840 1.501 6.029 2.038 -99.200 -91.000 TRP 31 1.040 4.933 1.062 -6.197 -99.200 -91.000 TRP6 31 1.020 6.852 1.860 -5.142 -99.200 -91.000 HIS 32 0.900 7.864 -4.436 -10.168 -99.200 -91.000 PHE 43 1.000 -2.493 4.649 -2.497 -99.200 -91.000 TYR 53 0.840 -5.745 -1.125 1.632 -99.200 -91.000 TYR 57 0.840 -1.336 2.045 14.557 -99.200 -91.000 HIS 62 0.900 12.698 1.284 8.044 -99.200 -91.000 TYR 68 0.840 -9.601 -1.448 9.239 -99.200 -91.000 PHE 80 1.000 9.965 3.309 4.331 -99.200 -91.000 PHE 105 1.000 6.062 -5.052 -4.122 -99.200 -91.000 HIS 108 0.900 10.302 4.298 -11.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oh1A9 GLY 1 HA2 0.02 -0.09 0.13 -0.51 4.01 3.56 1oh1A9 GLY 1 HA3 0.02 -0.02 0.08 -0.51 4.01 3.57 1oh1A9 SER 2 H 0.02 0.08 -0.15 -0.55 8.46 7.87 1oh1A9 SER 2 HA 0.01 0.06 0.37 -0.75 4.49 4.18 1oh1A9 SER 2 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1oh1A9 SER 2 HB3 0.01 0.20 0.13 -0.04 3.93 4.23 1oh1A9 MET 3 H 0.01 0.27 0.11 -0.55 8.47 8.32 1oh1A9 MET 3 HA 0.02 0.09 0.77 -0.75 4.52 4.65 1oh1A9 MET 3 HB2 -0.00 0.01 -0.00 -0.04 2.15 2.11 1oh1A9 MET 3 HB3 -0.01 -0.02 -0.07 -0.04 2.03 1.89 1oh1A9 MET 3 HG2 -0.04 -0.02 -0.05 -0.04 2.63 2.48 1oh1A9 MET 3 HG3 -0.02 0.02 -0.46 -0.04 2.56 2.06 1oh1A9 MET 3 HE3 -0.10 0.02 -0.08 -0.04 2.10 1.90 1oh1A9 GLU 4 H 0.06 0.09 0.05 -0.55 8.60 8.26 1oh1A9 GLU 4 HA 0.05 -0.07 0.25 -0.75 4.29 3.77 1oh1A9 GLU 4 HB2 0.06 -0.07 -0.14 -0.04 2.09 1.91 1oh1A9 GLU 4 HB3 0.02 0.13 0.06 -0.04 1.99 2.16 1oh1A9 GLU 4 HG2 -0.19 -0.03 -0.09 -0.04 2.34 1.99 1oh1A9 GLU 4 HG3 -0.09 0.11 -0.21 -0.04 2.34 2.11 1oh1A9 GLN 5 H 0.03 0.04 -0.22 -0.55 8.47 7.78 1oh1A9 GLN 5 HE21 0.07 0.03 -0.06 -0.04 6.97 6.97 1oh1A9 GLN 5 HE22 0.04 0.08 -0.04 -0.04 7.69 7.72 1oh1A9 GLN 5 HA -0.02 0.16 0.71 -0.75 4.36 4.46 1oh1A9 GLN 5 HB2 0.11 0.01 0.00 -0.04 2.15 2.23 1oh1A9 GLN 5 HB3 0.04 0.17 -0.22 -0.04 2.02 1.98 1oh1A9 GLN 5 HG2 0.05 -0.18 -0.51 -0.04 2.40 1.71 1oh1A9 GLN 5 HG3 0.07 0.04 -0.04 -0.04 2.39 2.41 1oh1A9 PHE 6 H -0.15 0.53 0.15 -0.55 8.34 8.33 1oh1A9 PHE 6 HD2 -0.02 -0.04 -0.05 -0.04 7.28 7.13 1oh1A9 PHE 6 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.34 1oh1A9 PHE 6 HZ -0.00 -0.01 0.05 -0.04 7.32 7.31 1oh1A9 PHE 6 HA -0.02 0.02 0.28 -0.75 4.62 4.14 1oh1A9 PHE 6 HB2 -0.03 0.05 -0.22 -0.04 3.15 2.91 1oh1A9 PHE 6 HB3 -0.05 -0.05 0.08 -0.04 3.06 3.00 1oh1A9 GLU 7 H 0.01 0.69 0.09 -0.55 8.60 8.84 1oh1A9 GLU 7 HA -0.25 0.17 0.90 -0.75 4.29 4.35 1oh1A9 GLU 7 HB2 0.08 0.04 0.10 -0.04 2.09 2.27 1oh1A9 GLU 7 HB3 0.20 -0.05 0.07 -0.04 1.99 2.17 1oh1A9 GLU 7 HG2 0.10 0.02 -0.07 -0.04 2.34 2.35 1oh1A9 GLU 7 HG3 0.04 0.16 -0.50 -0.04 2.34 2.00 1oh1A9 LEU 8 H -0.27 0.28 0.01 -0.55 8.37 7.85 1oh1A9 LEU 8 HA -0.02 0.28 0.96 -0.75 4.35 4.81 1oh1A9 LEU 8 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 1oh1A9 LEU 8 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 1oh1A9 LEU 8 HG 0.04 0.04 0.00 -0.04 1.64 1.68 1oh1A9 LEU 8 HD13 0.13 -0.00 -0.22 -0.04 0.93 0.80 1oh1A9 LEU 8 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1oh1A9 PHE 9 H 0.24 0.84 0.38 -0.55 8.34 9.26 1oh1A9 PHE 9 HD2 0.20 0.06 -0.11 -0.04 7.28 7.38 1oh1A9 PHE 9 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.37 1oh1A9 PHE 9 HZ 0.11 -0.00 -0.07 -0.04 7.32 7.32 1oh1A9 PHE 9 HA 0.14 0.10 0.77 -0.75 4.62 4.87 1oh1A9 PHE 9 HB2 0.46 0.03 0.07 -0.04 3.15 3.67 1oh1A9 PHE 9 HB3 0.56 -0.07 0.01 -0.04 3.06 3.51 1oh1A9 SER 10 H 0.24 0.19 0.09 -0.55 8.46 8.43 1oh1A9 SER 10 HA -0.21 0.26 0.66 -0.75 4.49 4.45 1oh1A9 SER 10 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.84 1oh1A9 SER 10 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.78 1oh1A9 ILE 11 H -0.34 0.72 0.24 -0.55 8.25 8.31 1oh1A9 ILE 11 HA 0.25 0.09 0.60 -0.75 4.18 4.37 1oh1A9 ILE 11 HB 0.45 0.15 0.10 -0.04 1.89 2.55 1oh1A9 ILE 11 HG12 0.11 -0.14 0.12 -0.04 1.49 1.53 1oh1A9 ILE 11 HG13 0.18 0.06 0.07 -0.04 1.21 1.48 1oh1A9 ILE 11 HG23 0.03 -0.07 0.05 -0.04 0.93 0.90 1oh1A9 ILE 11 HD13 0.14 0.02 -0.03 -0.04 0.88 0.97 1oh1A9 ASP 12 H 0.06 0.28 0.27 -0.55 8.40 8.47 1oh1A9 ASP 12 HA 0.04 0.04 0.56 -0.75 4.63 4.52 1oh1A9 ASP 12 HB2 -0.43 -0.01 0.15 -0.04 2.71 2.39 1oh1A9 ASP 12 HB3 -0.26 0.16 0.18 -0.04 2.70 2.74 1oh1A9 LYS 13 H 0.10 0.07 -0.31 -0.55 8.42 7.72 1oh1A9 LYS 13 HA 0.09 0.02 0.29 -0.75 4.32 3.96 1oh1A9 LYS 13 HB2 0.08 -0.05 0.08 -0.04 1.87 1.94 1oh1A9 LYS 13 HB3 0.14 0.23 0.40 -0.04 1.79 2.53 1oh1A9 LYS 13 HG2 0.02 0.06 -0.00 -0.04 1.46 1.49 1oh1A9 LYS 13 HG3 0.03 0.01 -0.02 -0.04 1.46 1.43 1oh1A9 LYS 13 HD2 0.04 -0.05 0.06 -0.04 1.69 1.69 1oh1A9 LYS 13 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1oh1A9 LYS 13 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1oh1A9 LYS 13 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1oh1A9 PHE 14 H 0.55 0.09 -0.69 -0.55 8.34 7.73 1oh1A9 PHE 14 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 1oh1A9 PHE 14 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1oh1A9 PHE 14 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1oh1A9 PHE 14 HA 0.01 0.12 0.00 -0.75 4.62 4.00 1oh1A9 PHE 14 HB2 -0.00 -0.13 0.05 -0.04 3.15 3.03 1oh1A9 PHE 14 HB3 0.00 0.10 0.07 -0.04 3.06 3.19 1oh1A9 LYS 15 H 0.10 0.31 -0.45 -0.55 8.42 7.83 1oh1A9 LYS 15 HA 0.01 -0.18 0.25 -0.75 4.32 3.65 1oh1A9 LYS 15 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 1oh1A9 LYS 15 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1oh1A9 LYS 15 HG2 0.04 0.12 0.12 -0.04 1.46 1.69 1oh1A9 LYS 15 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.39 1oh1A9 LYS 15 HD2 0.04 0.08 -0.20 -0.04 1.69 1.57 1oh1A9 LYS 15 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1oh1A9 LYS 15 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.92 1oh1A9 LYS 15 HE3 0.03 -0.07 0.03 -0.04 2.99 2.95 1oh1A9 CYS 16 H -0.03 -0.02 -0.06 -0.55 8.50 7.85 1oh1A9 CYS 16 HA 0.05 0.19 0.01 -0.75 4.58 4.08 1oh1A9 CYS 16 HB2 -0.06 -0.08 -0.01 -0.04 2.97 2.78 1oh1A9 CYS 16 HB3 0.02 -0.08 -0.15 -0.04 2.97 2.72 1oh1A9 ASN 17 H 0.01 -0.05 -0.02 -0.55 8.53 7.92 1oh1A9 ASN 17 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.90 1oh1A9 ASN 17 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 1oh1A9 ASN 17 HA 0.03 0.12 0.10 -0.75 4.76 4.26 1oh1A9 ASN 17 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 1oh1A9 ASN 17 HB3 0.04 -0.05 0.24 -0.04 2.79 2.99 1oh1A9 SER 18 H 0.03 0.22 -0.10 -0.55 8.46 8.07 1oh1A9 SER 18 HA 0.06 0.08 0.22 -0.75 4.49 4.09 1oh1A9 SER 18 HB2 0.08 -0.01 -0.02 -0.04 3.95 3.96 1oh1A9 SER 18 HB3 0.05 0.22 0.35 -0.04 3.93 4.51 1oh1A9 GLU 19 H 0.11 0.14 -0.07 -0.55 8.60 8.24 1oh1A9 GLU 19 HA 0.34 -0.03 0.46 -0.75 4.29 4.30 1oh1A9 GLU 19 HB2 -0.26 0.03 -0.00 -0.04 2.09 1.81 1oh1A9 GLU 19 HB3 0.15 0.14 0.00 -0.04 1.99 2.24 1oh1A9 GLU 19 HG2 -0.36 0.07 -0.09 -0.04 2.34 1.92 1oh1A9 GLU 19 HG3 -0.11 -0.10 -0.01 -0.04 2.34 2.08 1oh1A9 ALA 20 H 0.14 0.01 -0.09 -0.55 8.40 7.91 1oh1A9 ALA 20 HA 0.05 0.09 0.40 -0.75 4.34 4.12 1oh1A9 ALA 20 HB3 0.07 0.05 0.09 -0.04 1.41 1.59 1oh1A9 LYS 21 H 0.15 0.24 0.14 -0.55 8.42 8.39 1oh1A9 LYS 21 HA 0.09 0.11 0.21 -0.75 4.32 3.97 1oh1A9 LYS 21 HB2 0.14 0.05 0.22 -0.04 1.87 2.24 1oh1A9 LYS 21 HB3 0.20 -0.16 0.26 -0.04 1.79 2.05 1oh1A9 LYS 21 HG2 0.07 0.02 0.07 -0.04 1.46 1.58 1oh1A9 LYS 21 HG3 0.08 0.05 0.06 -0.04 1.46 1.61 1oh1A9 LYS 21 HD2 0.10 -0.01 -0.06 -0.04 1.69 1.67 1oh1A9 LYS 21 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.67 1oh1A9 LYS 21 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1oh1A9 LYS 21 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1oh1A9 TYR 22 H 0.43 0.14 0.11 -0.55 8.29 8.42 1oh1A9 TYR 22 HD2 0.12 0.09 0.08 -0.04 7.15 7.39 1oh1A9 TYR 22 HE2 0.24 0.07 0.04 -0.04 6.85 7.16 1oh1A9 TYR 22 HA 0.03 0.08 0.27 -0.75 4.56 4.19 1oh1A9 TYR 22 HB2 0.05 0.21 0.12 -0.04 3.06 3.40 1oh1A9 TYR 22 HB3 0.06 -0.04 0.15 -0.04 2.98 3.11 1oh1A9 TYR 23 H -0.33 -0.10 -0.55 -0.55 8.29 6.77 1oh1A9 TYR 23 HD2 -0.20 0.03 -0.07 -0.04 7.15 6.87 1oh1A9 TYR 23 HE2 -0.30 0.01 -0.03 -0.04 6.85 6.50 1oh1A9 TYR 23 HA -0.42 0.08 0.23 -0.75 4.56 3.70 1oh1A9 TYR 23 HB2 -0.44 -0.24 -0.02 -0.04 3.06 2.32 1oh1A9 TYR 23 HB3 -0.14 0.13 0.07 -0.04 2.98 2.99 1oh1A9 LEU 24 H 0.09 0.73 0.10 -0.55 8.37 8.74 1oh1A9 LEU 24 HA 0.14 -0.07 0.15 -0.75 4.35 3.82 1oh1A9 LEU 24 HB2 0.08 0.07 0.18 -0.04 1.64 1.92 1oh1A9 LEU 24 HB3 0.09 -0.00 0.10 -0.04 1.64 1.79 1oh1A9 LEU 24 HG 0.15 0.15 0.14 -0.04 1.64 2.04 1oh1A9 LEU 24 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1oh1A9 LEU 24 HD23 0.30 -0.03 -0.05 -0.04 0.89 1.07 1oh1A9 ASN 25 H 0.02 0.60 0.07 -0.55 8.53 8.68 1oh1A9 ASN 25 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1oh1A9 ASN 25 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1oh1A9 ASN 25 HA -0.02 0.01 0.20 -0.75 4.76 4.20 1oh1A9 ASN 25 HB2 0.03 -0.00 -0.04 -0.04 2.88 2.82 1oh1A9 ASN 25 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.72 1oh1A9 ILE 26 H -0.11 0.49 -0.18 -0.55 8.25 7.90 1oh1A9 ILE 26 HA -0.33 0.10 0.77 -0.75 4.18 3.98 1oh1A9 ILE 26 HB -0.11 0.14 0.03 -0.04 1.89 1.91 1oh1A9 ILE 26 HG12 -0.08 -0.16 0.04 -0.04 1.49 1.24 1oh1A9 ILE 26 HG13 -0.12 0.10 -0.18 -0.04 1.21 0.98 1oh1A9 ILE 26 HG23 -0.16 -0.04 -0.05 -0.04 0.93 0.64 1oh1A9 ILE 26 HD13 0.03 0.04 -0.02 -0.04 0.88 0.89 1oh1A9 ILE 27 H -0.18 0.66 0.20 -0.55 8.25 8.39 1oh1A9 ILE 27 HA -0.09 0.19 0.99 -0.75 4.18 4.51 1oh1A9 ILE 27 HB -0.27 -0.03 -0.07 -0.04 1.89 1.48 1oh1A9 ILE 27 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 1oh1A9 ILE 27 HG13 0.42 0.03 0.01 -0.04 1.21 1.63 1oh1A9 ILE 27 HG23 -0.48 0.05 -0.25 -0.04 0.93 0.21 1oh1A9 ILE 27 HD13 -0.65 -0.03 -0.11 -0.04 0.88 0.04 1oh1A9 GLU 28 H 0.02 0.71 0.18 -0.55 8.60 8.97 1oh1A9 GLU 28 HA 0.32 0.16 0.54 -0.75 4.29 4.56 1oh1A9 GLU 28 HB2 0.19 -0.18 0.16 -0.04 2.09 2.23 1oh1A9 GLU 28 HB3 0.06 0.08 0.20 -0.04 1.99 2.28 1oh1A9 GLU 28 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 1oh1A9 GLU 28 HG3 0.06 -0.09 0.03 -0.04 2.34 2.29 1oh1A9 GLY 29 H 0.14 0.57 0.56 -0.55 8.43 9.15 1oh1A9 GLY 29 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1oh1A9 GLY 29 HA3 -0.04 0.10 0.55 -0.51 4.01 4.10 1oh1A9 GLU 30 H -0.07 0.17 0.10 -0.55 8.60 8.24 1oh1A9 GLU 30 HA 0.05 0.37 1.27 -0.75 4.29 5.22 1oh1A9 GLU 30 HB2 0.06 0.10 -0.11 -0.04 2.09 2.09 1oh1A9 GLU 30 HB3 0.06 -0.07 -0.14 -0.04 1.99 1.80 1oh1A9 GLU 30 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.24 1oh1A9 GLU 30 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1oh1A9 TRP 31 H 0.25 0.39 0.29 -0.55 7.97 8.36 1oh1A9 TRP 31 HD1 -0.13 0.23 0.17 -0.04 7.22 7.44 1oh1A9 TRP 31 HE1 -0.21 -0.01 0.02 -0.04 10.20 9.97 1oh1A9 TRP 31 HE3 -0.15 -0.01 -0.41 -0.04 7.59 6.98 1oh1A9 TRP 31 HZ2 -0.29 -0.10 -0.17 -0.04 7.44 6.84 1oh1A9 TRP 31 HZ3 -0.17 -0.11 -0.27 -0.04 7.13 6.54 1oh1A9 TRP 31 HH2 -0.23 0.09 0.07 -0.04 7.19 7.08 1oh1A9 TRP 31 HA -0.01 0.03 0.57 -0.75 4.62 4.46 1oh1A9 TRP 31 HB2 -0.20 -0.08 0.08 -0.04 3.23 2.98 1oh1A9 TRP 31 HB3 -0.03 -0.02 0.02 -0.04 3.23 3.16 1oh1A9 HIS 32 H 0.39 0.10 0.22 -0.55 8.41 8.57 1oh1A9 HIS 32 HA 0.11 -0.04 0.44 -0.75 4.63 4.39 1oh1A9 HIS 32 HB2 0.07 0.13 0.14 -0.04 3.26 3.56 1oh1A9 HIS 32 HB3 0.06 -0.00 -0.06 -0.04 3.20 3.15 1oh1A9 HIS 32 HD2 0.12 -0.06 -0.11 -0.04 6.97 6.87 1oh1A9 HIS 32 HE1 0.14 0.06 -0.04 -0.04 7.75 7.86 1oh1A9 PRO 33 HA 0.03 0.21 0.34 -0.51 4.44 4.50 1oh1A9 PRO 33 HB2 -0.00 0.06 0.24 -0.04 2.28 2.54 1oh1A9 PRO 33 HB3 -0.01 0.05 0.13 -0.04 2.02 2.14 1oh1A9 PRO 33 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1oh1A9 PRO 33 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 1oh1A9 PRO 33 HD2 0.07 0.16 0.16 -0.04 3.68 4.03 1oh1A9 PRO 33 HD3 0.07 -0.11 0.26 -0.04 3.65 3.83 1oh1A9 GLN 34 H 0.06 0.75 -0.23 -0.55 8.47 8.50 1oh1A9 GLN 34 HE21 0.01 0.20 -0.00 -0.04 6.97 7.14 1oh1A9 GLN 34 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.58 1oh1A9 GLN 34 HA -0.00 0.05 0.19 -0.75 4.36 3.85 1oh1A9 GLN 34 HB2 -0.01 0.07 -0.28 -0.04 2.15 1.89 1oh1A9 GLN 34 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 1oh1A9 GLN 34 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.31 1oh1A9 GLN 34 HG3 -0.04 0.03 -0.00 -0.04 2.39 2.34 1oh1A9 ASP 35 H 0.03 0.27 -0.86 -0.55 8.40 7.30 1oh1A9 ASP 35 HA 0.01 0.03 0.29 -0.75 4.63 4.21 1oh1A9 ASP 35 HB2 0.01 0.14 0.10 -0.04 2.71 2.93 1oh1A9 ASP 35 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 1oh1A9 LEU 36 H -0.00 0.64 0.24 -0.55 8.37 8.70 1oh1A9 LEU 36 HA 0.01 0.03 0.40 -0.75 4.35 4.04 1oh1A9 LEU 36 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 1oh1A9 LEU 36 HB3 0.04 0.10 0.19 -0.04 1.64 1.92 1oh1A9 LEU 36 HG 0.07 -0.15 -0.88 -0.04 1.64 0.64 1oh1A9 LEU 36 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 1oh1A9 LEU 36 HD23 0.15 0.02 -0.11 -0.04 0.89 0.92 1oh1A9 ASN 37 H 0.00 0.14 0.11 -0.55 8.53 8.24 1oh1A9 ASN 37 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 1oh1A9 ASN 37 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.72 1oh1A9 ASN 37 HA 0.00 0.01 0.33 -0.75 4.76 4.35 1oh1A9 ASN 37 HB2 0.00 0.09 -0.26 -0.04 2.88 2.67 1oh1A9 ASN 37 HB3 0.03 0.04 0.18 -0.04 2.79 3.00 1oh1A9 ASP 38 H -0.04 0.06 -0.26 -0.55 8.40 7.61 1oh1A9 ASP 38 HA -0.09 0.08 0.39 -0.75 4.63 4.26 1oh1A9 ASP 38 HB2 -0.03 0.05 -0.09 -0.04 2.71 2.60 1oh1A9 ASP 38 HB3 -0.06 -0.02 0.18 -0.04 2.70 2.77 1oh1A9 SER 39 H -0.19 0.29 -0.15 -0.55 8.46 7.86 1oh1A9 SER 39 HA -0.75 0.13 0.68 -0.75 4.49 3.79 1oh1A9 SER 39 HB2 -0.67 -0.29 0.25 -0.04 3.95 3.20 1oh1A9 SER 39 HB3 -1.08 0.21 -0.15 -0.04 3.93 2.87 1oh1A9 PRO 40 HA -0.11 0.10 0.30 -0.51 4.44 4.22 1oh1A9 PRO 40 HB2 0.01 0.09 0.14 -0.04 2.28 2.49 1oh1A9 PRO 40 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 1oh1A9 PRO 40 HG2 -0.00 0.14 0.03 -0.04 2.03 2.16 1oh1A9 PRO 40 HG3 -0.02 -0.11 -0.04 -0.04 2.03 1.81 1oh1A9 PRO 40 HD2 -0.10 0.13 -0.07 -0.04 3.68 3.59 1oh1A9 PRO 40 HD3 -0.17 0.08 -0.19 -0.04 3.65 3.33 1oh1A9 LEU 41 H 0.01 0.26 0.10 -0.55 8.37 8.20 1oh1A9 LEU 41 HA 0.13 0.23 0.90 -0.75 4.35 4.85 1oh1A9 LEU 41 HB2 0.09 -0.01 0.03 -0.04 1.64 1.71 1oh1A9 LEU 41 HB3 -0.14 -0.06 0.11 -0.04 1.64 1.50 1oh1A9 LEU 41 HG 0.28 -0.02 0.06 -0.04 1.64 1.92 1oh1A9 LEU 41 HD13 0.29 0.02 -0.17 -0.04 0.93 1.03 1oh1A9 LEU 41 HD23 -0.83 -0.01 -0.06 -0.04 0.89 -0.06 1oh1A9 LYS 42 H 0.15 0.80 0.34 -0.55 8.42 9.15 1oh1A9 LYS 42 HA 0.18 0.41 1.01 -0.75 4.32 5.17 1oh1A9 LYS 42 HB2 0.07 -0.04 -0.04 -0.04 1.87 1.82 1oh1A9 LYS 42 HB3 0.09 -0.07 0.02 -0.04 1.79 1.79 1oh1A9 LYS 42 HG2 0.09 0.16 -0.18 -0.04 1.46 1.49 1oh1A9 LYS 42 HG3 0.05 -0.04 -0.18 -0.04 1.46 1.24 1oh1A9 LYS 42 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 1oh1A9 LYS 42 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1oh1A9 LYS 42 HE2 0.04 -0.05 -0.24 -0.04 2.99 2.70 1oh1A9 LYS 42 HE3 0.06 0.12 -0.22 -0.04 2.99 2.91 1oh1A9 PHE 43 H 0.30 0.82 0.42 -0.55 8.34 9.33 1oh1A9 PHE 43 HD2 0.15 -0.01 -0.36 -0.04 7.28 7.01 1oh1A9 PHE 43 HE2 0.13 -0.09 -0.19 -0.04 7.38 7.19 1oh1A9 PHE 43 HZ 0.16 -0.12 -0.09 -0.04 7.32 7.24 1oh1A9 PHE 43 HA 0.21 0.36 1.00 -0.75 4.62 5.44 1oh1A9 PHE 43 HB2 0.23 -0.07 -0.05 -0.04 3.15 3.23 1oh1A9 PHE 43 HB3 0.15 0.27 0.09 -0.04 3.06 3.53 1oh1A9 ILE 44 H -0.25 0.69 0.41 -0.55 8.25 8.56 1oh1A9 ILE 44 HA -0.20 0.18 0.87 -0.75 4.18 4.29 1oh1A9 ILE 44 HB -0.14 0.06 -0.10 -0.04 1.89 1.67 1oh1A9 ILE 44 HG12 -0.02 -0.00 -0.15 -0.04 1.49 1.28 1oh1A9 ILE 44 HG13 -0.04 0.16 0.05 -0.04 1.21 1.34 1oh1A9 ILE 44 HG23 -0.06 -0.02 0.06 -0.04 0.93 0.87 1oh1A9 ILE 44 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.74 1oh1A9 LEU 45 H -0.16 0.29 0.15 -0.55 8.37 8.10 1oh1A9 LEU 45 HA -0.19 -0.06 0.77 -0.75 4.35 4.11 1oh1A9 LEU 45 HB2 -0.04 0.01 0.05 -0.04 1.64 1.61 1oh1A9 LEU 45 HB3 -0.04 0.06 0.20 -0.04 1.64 1.82 1oh1A9 LEU 45 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 1oh1A9 LEU 45 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 1oh1A9 LEU 45 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1oh1A9 SER 46 H -0.06 0.14 0.03 -0.55 8.46 8.02 1oh1A9 SER 46 HA 0.03 0.08 0.12 -0.75 4.49 3.96 1oh1A9 SER 46 HB2 -0.00 0.21 -0.11 -0.04 3.95 4.00 1oh1A9 SER 46 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 1oh1A9 THR 47 H 0.03 0.03 -0.10 -0.55 8.28 7.69 1oh1A9 THR 47 HA -0.00 0.26 0.21 -0.75 4.39 4.11 1oh1A9 THR 47 HB 0.01 0.03 0.18 -0.04 4.32 4.50 1oh1A9 THR 47 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 1oh1A9 SER 48 H 0.02 -0.06 0.06 -0.55 8.46 7.94 1oh1A9 SER 48 HA 0.01 0.19 0.75 -0.75 4.49 4.69 1oh1A9 SER 48 HB2 0.01 -0.10 -0.01 -0.04 3.95 3.81 1oh1A9 SER 48 HB3 0.01 0.07 -0.04 -0.04 3.93 3.92 1oh1A9 ASP 49 H 0.01 0.08 0.15 -0.55 8.40 8.09 1oh1A9 ASP 49 HA 0.02 0.16 0.51 -0.75 4.63 4.57 1oh1A9 ASP 49 HB2 0.01 0.03 0.13 -0.04 2.71 2.83 1oh1A9 ASP 49 HB3 0.01 -0.10 0.21 -0.04 2.70 2.78 1oh1A9 ASP 50 H 0.03 0.13 0.11 -0.55 8.40 8.12 1oh1A9 ASP 50 HA 0.10 0.12 0.20 -0.75 4.63 4.29 1oh1A9 ASP 50 HB2 0.05 0.11 -0.03 -0.04 2.71 2.80 1oh1A9 ASP 50 HB3 0.04 0.02 0.11 -0.04 2.70 2.82 1oh1A9 SER 51 H 0.05 -0.05 -0.05 -0.55 8.46 7.87 1oh1A9 SER 51 HA 0.02 -0.05 0.10 -0.75 4.49 3.81 1oh1A9 SER 51 HB2 -0.02 0.22 0.02 -0.04 3.95 4.13 1oh1A9 SER 51 HB3 -0.00 -0.12 0.07 -0.04 3.93 3.84 1oh1A9 ASP 52 H 0.01 0.10 0.02 -0.55 8.40 7.98 1oh1A9 ASP 52 HA -0.04 0.21 0.52 -0.75 4.63 4.56 1oh1A9 ASP 52 HB2 -0.01 0.09 0.14 -0.04 2.71 2.88 1oh1A9 ASP 52 HB3 -0.08 -0.04 0.05 -0.04 2.70 2.60 1oh1A9 TYR 53 H 0.09 0.27 0.22 -0.55 8.29 8.31 1oh1A9 TYR 53 HD2 0.09 0.01 -0.39 -0.04 7.15 6.82 1oh1A9 TYR 53 HE2 -0.07 0.10 -0.04 -0.04 6.85 6.80 1oh1A9 TYR 53 HA -0.07 0.14 0.90 -0.75 4.56 4.77 1oh1A9 TYR 53 HB2 0.08 0.22 0.12 -0.04 3.06 3.44 1oh1A9 TYR 53 HB3 0.02 -0.13 -0.06 -0.04 2.98 2.76 1oh1A9 ILE 54 H -0.16 0.82 0.23 -0.55 8.25 8.59 1oh1A9 ILE 54 HA -0.32 0.04 0.81 -0.75 4.18 3.96 1oh1A9 ILE 54 HB -0.97 0.07 0.17 -0.04 1.89 1.11 1oh1A9 ILE 54 HG12 -0.23 -0.04 -0.20 -0.04 1.49 0.97 1oh1A9 ILE 54 HG13 -0.21 0.06 -0.06 -0.04 1.21 0.96 1oh1A9 ILE 54 HG23 -0.32 0.02 -0.10 -0.04 0.93 0.49 1oh1A9 ILE 54 HD13 -0.34 0.05 -0.20 -0.04 0.88 0.35 1oh1A9 CYS 55 H -0.19 0.13 0.14 -0.55 8.50 8.03 1oh1A9 CYS 55 HA -0.13 0.03 1.01 -0.75 4.58 4.73 1oh1A9 CYS 55 HB2 -0.12 0.14 0.03 -0.04 2.97 2.97 1oh1A9 CYS 55 HB3 -0.14 -0.07 0.03 -0.04 2.97 2.75 1oh1A9 LYS 56 H 0.03 0.21 0.28 -0.55 8.42 8.38 1oh1A9 LYS 56 HA 0.18 0.13 0.69 -0.75 4.32 4.56 1oh1A9 LYS 56 HB2 0.34 -0.02 0.10 -0.04 1.87 2.25 1oh1A9 LYS 56 HB3 0.18 -0.02 0.10 -0.04 1.79 2.01 1oh1A9 LYS 56 HG2 0.38 0.02 -0.10 -0.04 1.46 1.72 1oh1A9 LYS 56 HG3 0.22 0.02 0.05 -0.04 1.46 1.71 1oh1A9 LYS 56 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.76 1oh1A9 LYS 56 HD3 0.29 -0.03 -0.04 -0.04 1.68 1.86 1oh1A9 LYS 56 HE2 0.14 -0.00 -0.04 -0.04 2.99 3.05 1oh1A9 LYS 56 HE3 0.15 -0.00 -0.06 -0.04 2.99 3.04 1oh1A9 TYR 57 H -0.12 0.34 0.19 -0.55 8.29 8.15 1oh1A9 TYR 57 HD2 0.02 0.11 -0.23 -0.04 7.15 7.00 1oh1A9 TYR 57 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.71 1oh1A9 TYR 57 HA 0.01 0.05 0.20 -0.75 4.56 4.06 1oh1A9 TYR 57 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 1oh1A9 TYR 57 HB3 0.02 0.25 0.17 -0.04 2.98 3.38 1oh1A9 ILE 58 H 0.12 0.21 0.10 -0.55 8.25 8.14 1oh1A9 ILE 58 HA -0.10 0.00 0.96 -0.75 4.18 4.29 1oh1A9 ILE 58 HB 0.01 0.18 0.01 -0.04 1.89 2.06 1oh1A9 ILE 58 HG12 0.05 0.30 -0.12 -0.04 1.49 1.68 1oh1A9 ILE 58 HG13 0.09 -0.03 -0.06 -0.04 1.21 1.17 1oh1A9 ILE 58 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1oh1A9 ILE 58 HD13 0.05 -0.03 -0.34 -0.04 0.88 0.52 1oh1A9 ASN 59 H -0.02 0.83 0.10 -0.55 8.53 8.89 1oh1A9 ASN 59 HD21 0.03 -0.00 -0.34 -0.04 7.03 6.67 1oh1A9 ASN 59 HD22 0.03 0.06 -0.15 -0.04 7.74 7.64 1oh1A9 ASN 59 HA 0.06 0.19 0.48 -0.75 4.76 4.74 1oh1A9 ASN 59 HB2 -0.08 -0.03 -0.24 -0.04 2.88 2.49 1oh1A9 ASN 59 HB3 -0.02 -0.11 0.01 -0.04 2.79 2.62 1oh1A9 THR 60 H 0.07 0.35 0.01 -0.55 8.28 8.16 1oh1A9 THR 60 HA 0.01 0.01 0.52 -0.75 4.39 4.18 1oh1A9 THR 60 HB 0.02 0.03 0.23 -0.04 4.32 4.56 1oh1A9 THR 60 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1oh1A9 GLU 61 H -0.04 0.32 -0.02 -0.55 8.60 8.32 1oh1A9 GLU 61 HA -0.05 0.14 0.36 -0.75 4.29 3.98 1oh1A9 GLU 61 HB2 -0.00 -0.09 -0.08 -0.04 2.09 1.87 1oh1A9 GLU 61 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1oh1A9 GLU 61 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1oh1A9 GLU 61 HG3 0.01 0.27 -0.05 -0.04 2.34 2.53 1oh1A9 HIS 62 H -0.04 0.18 0.03 -0.55 8.41 8.03 1oh1A9 HIS 62 HA -0.35 0.24 0.66 -0.75 4.63 4.43 1oh1A9 HIS 62 HB2 -0.18 -0.03 0.02 -0.04 3.26 3.03 1oh1A9 HIS 62 HB3 -0.46 -0.01 0.13 -0.04 3.20 2.82 1oh1A9 HIS 62 HD2 -0.07 -0.02 -0.10 -0.04 6.97 6.74 1oh1A9 HIS 62 HE1 0.11 0.02 -0.05 -0.04 7.75 7.79 1oh1A9 LYS 63 H -0.21 0.22 -0.19 -0.55 8.42 7.69 1oh1A9 LYS 63 HA 0.02 -0.02 0.25 -0.75 4.32 3.81 1oh1A9 LYS 63 HB2 0.15 0.11 -0.10 -0.04 1.87 2.00 1oh1A9 LYS 63 HB3 0.28 -0.03 0.17 -0.04 1.79 2.17 1oh1A9 LYS 63 HG2 -0.11 -0.01 0.02 -0.04 1.46 1.32 1oh1A9 LYS 63 HG3 -0.16 0.01 -0.06 -0.04 1.46 1.21 1oh1A9 LYS 63 HD2 0.17 0.06 -0.02 -0.04 1.69 1.87 1oh1A9 LYS 63 HD3 -0.32 -0.04 0.02 -0.04 1.68 1.29 1oh1A9 LYS 63 HE2 -0.08 -0.00 -0.00 -0.04 2.99 2.86 1oh1A9 LYS 63 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1oh1A9 GLN 64 H -0.01 0.23 -0.11 -0.55 8.47 8.04 1oh1A9 GLN 64 HE21 0.07 0.00 -0.46 -0.04 6.97 6.54 1oh1A9 GLN 64 HE22 -0.01 0.01 -0.28 -0.04 7.69 7.38 1oh1A9 GLN 64 HA 0.31 0.22 0.88 -0.75 4.36 5.01 1oh1A9 GLN 64 HB2 0.11 0.11 -0.13 -0.04 2.15 2.19 1oh1A9 GLN 64 HB3 0.20 0.04 -0.16 -0.04 2.02 2.05 1oh1A9 GLN 64 HG2 -0.07 -0.00 -0.14 -0.04 2.40 2.15 1oh1A9 GLN 64 HG3 -0.01 -0.06 -0.07 -0.04 2.39 2.21 1oh1A9 LEU 65 H 0.11 0.67 0.36 -0.55 8.37 8.97 1oh1A9 LEU 65 HA -0.09 -0.02 0.97 -0.75 4.35 4.47 1oh1A9 LEU 65 HB2 -0.20 -0.03 -0.03 -0.04 1.64 1.34 1oh1A9 LEU 65 HB3 0.01 0.07 0.11 -0.04 1.64 1.79 1oh1A9 LEU 65 HG -0.19 0.05 -0.34 -0.04 1.64 1.12 1oh1A9 LEU 65 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1oh1A9 LEU 65 HD23 -0.43 -0.01 -0.08 -0.04 0.89 0.33 1oh1A9 THR 66 H -0.21 0.45 0.31 -0.55 8.28 8.28 1oh1A9 THR 66 HA -0.14 0.35 1.08 -0.75 4.39 4.93 1oh1A9 THR 66 HB -0.19 0.02 0.02 -0.04 4.32 4.13 1oh1A9 THR 66 HG23 -0.21 -0.02 -0.18 -0.04 1.22 0.77 1oh1A9 LEU 67 H -0.15 0.80 0.38 -0.55 8.37 8.85 1oh1A9 LEU 67 HA -0.12 0.05 1.08 -0.75 4.35 4.60 1oh1A9 LEU 67 HB2 -0.67 0.01 -0.11 -0.04 1.64 0.84 1oh1A9 LEU 67 HB3 -0.26 -0.03 -0.39 -0.04 1.64 0.92 1oh1A9 LEU 67 HG -0.23 -0.04 -0.29 -0.04 1.64 1.04 1oh1A9 LEU 67 HD13 -0.32 0.04 -0.13 -0.04 0.93 0.48 1oh1A9 LEU 67 HD23 -0.33 -0.01 -0.16 -0.04 0.89 0.36 1oh1A9 TYR 68 H -0.18 0.84 0.28 -0.55 8.29 8.68 1oh1A9 TYR 68 HD2 0.03 -0.04 -0.17 -0.04 7.15 6.93 1oh1A9 TYR 68 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1oh1A9 TYR 68 HA 0.17 0.42 0.81 -0.75 4.56 5.20 1oh1A9 TYR 68 HB2 0.06 -0.08 -0.34 -0.04 3.06 2.67 1oh1A9 TYR 68 HB3 0.05 -0.06 -0.18 -0.04 2.98 2.74 1oh1A9 ASN 69 H 0.29 0.67 0.33 -0.55 8.53 9.27 1oh1A9 ASN 69 HD21 -0.57 0.03 0.03 -0.04 7.03 6.48 1oh1A9 ASN 69 HD22 -0.24 0.04 0.00 -0.04 7.74 7.50 1oh1A9 ASN 69 HA -0.16 0.15 0.98 -0.75 4.76 4.97 1oh1A9 ASN 69 HB2 -0.63 0.07 0.18 -0.04 2.88 2.46 1oh1A9 ASN 69 HB3 -0.06 -0.07 0.23 -0.04 2.79 2.84 1oh1A9 LYS 70 H -0.07 0.67 0.30 -0.55 8.42 8.77 1oh1A9 LYS 70 HA 0.11 0.16 0.49 -0.75 4.32 4.33 1oh1A9 LYS 70 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 1oh1A9 LYS 70 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1oh1A9 LYS 70 HG2 0.11 0.04 0.06 -0.04 1.46 1.63 1oh1A9 LYS 70 HG3 0.28 -0.02 -0.07 -0.04 1.46 1.61 1oh1A9 LYS 70 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1oh1A9 LYS 70 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1oh1A9 LYS 70 HE2 0.17 0.02 -0.00 -0.04 2.99 3.13 1oh1A9 LYS 70 HE3 0.14 -0.02 -0.01 -0.04 2.99 3.06 1oh1A9 ASN 71 H -0.04 0.01 -0.21 -0.55 8.53 7.75 1oh1A9 ASN 71 HD21 -0.01 0.04 -0.23 -0.04 7.03 6.78 1oh1A9 ASN 71 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1oh1A9 ASN 71 HA -0.01 0.21 0.56 -0.75 4.76 4.77 1oh1A9 ASN 71 HB2 -0.06 -0.04 0.05 -0.04 2.88 2.80 1oh1A9 ASN 71 HB3 -0.03 -0.05 -0.07 -0.04 2.79 2.60 1oh1A9 ASN 72 H 0.00 0.01 -0.01 -0.55 8.53 7.98 1oh1A9 ASN 72 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1oh1A9 ASN 72 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1oh1A9 ASN 72 HA 0.01 0.22 0.86 -0.75 4.76 5.09 1oh1A9 ASN 72 HB2 0.02 -0.12 0.12 -0.04 2.88 2.87 1oh1A9 ASN 72 HB3 0.02 0.01 -0.12 -0.04 2.79 2.66 1oh1A9 SER 73 H 0.04 0.07 -0.19 -0.55 8.46 7.83 1oh1A9 SER 73 HA 0.02 0.15 0.41 -0.75 4.49 4.33 1oh1A9 SER 73 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1oh1A9 SER 73 HB3 0.01 0.26 0.05 -0.04 3.93 4.21 1oh1A9 SER 74 H 0.03 0.13 0.06 -0.55 8.46 8.14 1oh1A9 SER 74 HA 0.05 0.22 0.68 -0.75 4.49 4.68 1oh1A9 SER 74 HB2 -0.07 -0.04 0.17 -0.04 3.95 3.96 1oh1A9 SER 74 HB3 -0.05 0.22 -0.29 -0.04 3.93 3.77 1oh1A9 ILE 75 H 0.15 0.41 0.18 -0.55 8.25 8.43 1oh1A9 ILE 75 HA 0.09 0.25 0.55 -0.75 4.18 4.31 1oh1A9 ILE 75 HB 0.13 -0.09 0.31 -0.04 1.89 2.19 1oh1A9 ILE 75 HG12 0.06 0.09 0.02 -0.04 1.49 1.62 1oh1A9 ILE 75 HG13 0.06 -0.12 -0.00 -0.04 1.21 1.10 1oh1A9 ILE 75 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 1oh1A9 ILE 75 HD13 0.04 0.06 0.14 -0.04 0.88 1.08 1oh1A9 VAL 76 H 0.09 0.51 0.42 -0.55 8.24 8.71 1oh1A9 VAL 76 HA 0.17 0.20 0.55 -0.75 4.13 4.30 1oh1A9 VAL 76 HB 0.13 -0.04 -0.06 -0.04 2.12 2.11 1oh1A9 VAL 76 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 1oh1A9 VAL 76 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.69 1oh1A9 ILE 77 H 0.05 0.92 0.51 -0.55 8.25 9.18 1oh1A9 ILE 77 HA -0.00 0.21 1.00 -0.75 4.18 4.63 1oh1A9 ILE 77 HB -0.09 0.07 0.15 -0.04 1.89 1.98 1oh1A9 ILE 77 HG12 -0.24 0.05 0.14 -0.04 1.49 1.40 1oh1A9 ILE 77 HG13 -0.30 -0.15 0.13 -0.04 1.21 0.85 1oh1A9 ILE 77 HG23 0.13 -0.01 0.03 -0.04 0.93 1.03 1oh1A9 ILE 77 HD13 -0.46 -0.02 -0.05 -0.04 0.88 0.31 1oh1A9 GLU 78 H -0.05 0.36 0.13 -0.55 8.60 8.50 1oh1A9 GLU 78 HA -0.08 0.27 1.00 -0.75 4.29 4.73 1oh1A9 GLU 78 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.10 1oh1A9 GLU 78 HB3 -0.04 0.01 -0.00 -0.04 1.99 1.92 1oh1A9 GLU 78 HG2 -0.07 0.01 -0.19 -0.04 2.34 2.04 1oh1A9 GLU 78 HG3 -0.03 -0.01 -0.29 -0.04 2.34 1.96 1oh1A9 ILE 79 H -0.06 0.58 0.31 -0.55 8.25 8.53 1oh1A9 ILE 79 HA -0.04 0.27 0.90 -0.75 4.18 4.56 1oh1A9 ILE 79 HB -0.17 0.12 0.12 -0.04 1.89 1.91 1oh1A9 ILE 79 HG12 -0.19 -0.01 -0.01 -0.04 1.49 1.24 1oh1A9 ILE 79 HG13 -0.04 -0.09 0.10 -0.04 1.21 1.14 1oh1A9 ILE 79 HG23 -0.16 -0.04 0.04 -0.04 0.93 0.73 1oh1A9 ILE 79 HD13 -0.33 0.00 -0.09 -0.04 0.88 0.42 1oh1A9 PHE 80 H 0.02 0.42 0.30 -0.55 8.34 8.53 1oh1A9 PHE 80 HD2 0.09 -0.04 -0.15 -0.04 7.28 7.13 1oh1A9 PHE 80 HE2 0.27 0.06 -0.14 -0.04 7.38 7.54 1oh1A9 PHE 80 HZ 0.13 -0.05 -0.13 -0.04 7.32 7.23 1oh1A9 PHE 80 HA 0.02 0.10 0.91 -0.75 4.62 4.90 1oh1A9 PHE 80 HB2 0.00 -0.04 -0.09 -0.04 3.15 2.98 1oh1A9 PHE 80 HB3 -0.04 -0.05 0.00 -0.04 3.06 2.93 1oh1A9 ILE 81 H 0.36 0.26 0.03 -0.55 8.25 8.35 1oh1A9 ILE 81 HA -0.21 0.19 0.53 -0.75 4.18 3.93 1oh1A9 ILE 81 HB -0.47 -0.07 -0.10 -0.04 1.89 1.21 1oh1A9 ILE 81 HG12 -0.48 -0.05 0.04 -0.04 1.49 0.96 1oh1A9 ILE 81 HG13 -0.15 0.13 -0.16 -0.04 1.21 0.99 1oh1A9 ILE 81 HG23 -0.19 -0.03 0.10 -0.04 0.93 0.78 1oh1A9 ILE 81 HD13 -0.07 -0.04 -0.25 -0.04 0.88 0.49 1oh1A9 PRO 82 HA -0.09 0.08 0.67 -0.51 4.44 4.59 1oh1A9 PRO 82 HB2 -0.12 -0.12 0.10 -0.04 2.28 2.10 1oh1A9 PRO 82 HB3 -0.12 0.01 0.02 -0.04 2.02 1.89 1oh1A9 PRO 82 HG2 -0.33 0.02 -0.17 -0.04 2.03 1.51 1oh1A9 PRO 82 HG3 -1.47 -0.01 -0.20 -0.04 2.03 0.30 1oh1A9 PRO 82 HD2 -0.22 0.52 0.08 -0.04 3.68 4.01 1oh1A9 PRO 82 HD3 -0.73 0.26 -0.15 -0.04 3.65 2.99 1oh1A9 ASN 83 H -0.04 0.33 0.04 -0.55 8.53 8.31 1oh1A9 ASN 83 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 1oh1A9 ASN 83 HD22 -0.04 0.04 0.04 -0.04 7.74 7.74 1oh1A9 ASN 83 HA -0.03 0.11 0.37 -0.75 4.76 4.45 1oh1A9 ASN 83 HB2 0.03 0.24 -0.11 -0.04 2.88 3.00 1oh1A9 ASN 83 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 1oh1A9 ASP 84 H -0.01 0.13 0.09 -0.55 8.40 8.06 1oh1A9 ASP 84 HA -0.01 -0.00 0.43 -0.75 4.63 4.29 1oh1A9 ASP 84 HB2 0.01 -0.00 0.13 -0.04 2.71 2.81 1oh1A9 ASP 84 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 1oh1A9 ASN 85 H -0.03 0.11 0.15 -0.55 8.53 8.21 1oh1A9 ASN 85 HD21 0.02 0.01 0.17 -0.04 7.03 7.19 1oh1A9 ASN 85 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1oh1A9 ASN 85 HA 0.02 -0.17 0.52 -0.75 4.76 4.37 1oh1A9 ASN 85 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 1oh1A9 ASN 85 HB3 -0.00 0.29 0.12 -0.04 2.79 3.15 1oh1A9 LYS 86 H 0.09 0.61 0.14 -0.55 8.42 8.71 1oh1A9 LYS 86 HA 0.02 0.26 0.76 -0.75 4.32 4.60 1oh1A9 LYS 86 HB2 0.00 0.18 -0.21 -0.04 1.87 1.80 1oh1A9 LYS 86 HB3 -0.07 -0.13 -0.03 -0.04 1.79 1.51 1oh1A9 LYS 86 HG2 -0.01 0.08 0.22 -0.04 1.46 1.71 1oh1A9 LYS 86 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 1oh1A9 LYS 86 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1oh1A9 LYS 86 HD3 -0.07 -0.03 -0.10 -0.04 1.68 1.43 1oh1A9 LYS 86 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1oh1A9 LYS 86 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1oh1A9 ILE 87 H -0.10 0.65 0.31 -0.55 8.25 8.56 1oh1A9 ILE 87 HA -0.35 0.24 0.55 -0.75 4.18 3.87 1oh1A9 ILE 87 HB -1.66 0.15 0.08 -0.04 1.89 0.42 1oh1A9 ILE 87 HG12 -1.76 -0.05 -0.14 -0.04 1.49 -0.50 1oh1A9 ILE 87 HG13 -0.49 -0.03 -0.31 -0.04 1.21 0.34 1oh1A9 ILE 87 HG23 -1.08 -0.06 -0.41 -0.04 0.93 -0.66 1oh1A9 ILE 87 HD13 -0.45 0.09 -0.03 -0.04 0.88 0.46 1oh1A9 LEU 88 H -0.18 0.46 0.32 -0.55 8.37 8.42 1oh1A9 LEU 88 HA -0.05 0.30 1.11 -0.75 4.35 4.95 1oh1A9 LEU 88 HB2 0.02 -0.16 0.16 -0.04 1.64 1.62 1oh1A9 LEU 88 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.59 1oh1A9 LEU 88 HG -0.04 0.10 -0.07 -0.04 1.64 1.58 1oh1A9 LEU 88 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1oh1A9 LEU 88 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 1oh1A9 LEU 89 H -0.10 0.77 0.35 -0.55 8.37 8.85 1oh1A9 LEU 89 HA -0.06 0.13 0.95 -0.75 4.35 4.62 1oh1A9 LEU 89 HB2 0.27 0.03 -0.02 -0.04 1.64 1.88 1oh1A9 LEU 89 HB3 -0.10 -0.08 0.21 -0.04 1.64 1.63 1oh1A9 LEU 89 HG -0.02 0.06 -0.11 -0.04 1.64 1.53 1oh1A9 LEU 89 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1oh1A9 LEU 89 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.81 1oh1A9 THR 90 H -0.06 0.46 0.26 -0.55 8.28 8.39 1oh1A9 THR 90 HA -0.04 0.00 0.94 -0.75 4.39 4.54 1oh1A9 THR 90 HB -0.03 -0.18 0.18 -0.04 4.32 4.25 1oh1A9 THR 90 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1oh1A9 ILE 91 H -0.01 0.23 0.24 -0.55 8.25 8.16 1oh1A9 ILE 91 HA 0.03 0.18 0.86 -0.75 4.18 4.50 1oh1A9 ILE 91 HB 0.03 -0.05 0.12 -0.04 1.89 1.94 1oh1A9 ILE 91 HG12 0.09 0.06 -0.06 -0.04 1.49 1.54 1oh1A9 ILE 91 HG13 0.03 -0.14 -0.50 -0.04 1.21 0.57 1oh1A9 ILE 91 HG23 0.06 0.01 -0.14 -0.04 0.93 0.81 1oh1A9 ILE 91 HD13 0.09 0.01 -0.06 -0.04 0.88 0.88 1oh1A9 MET 92 H 0.04 0.72 0.30 -0.55 8.47 8.98 1oh1A9 MET 92 HA 0.02 0.09 0.39 -0.75 4.52 4.26 1oh1A9 MET 92 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 1oh1A9 MET 92 HB3 0.02 0.04 0.05 -0.04 2.03 2.11 1oh1A9 MET 92 HG2 0.01 -0.02 -0.10 -0.04 2.63 2.49 1oh1A9 MET 92 HG3 0.01 0.01 0.11 -0.04 2.56 2.65 1oh1A9 MET 92 HE3 0.00 0.00 0.06 -0.04 2.10 2.13 1oh1A9 ASN 93 H 0.02 0.28 0.06 -0.55 8.53 8.33 1oh1A9 ASN 93 HD21 0.01 0.07 -0.60 -0.04 7.03 6.47 1oh1A9 ASN 93 HD22 0.01 0.04 -0.21 -0.04 7.74 7.55 1oh1A9 ASN 93 HA 0.03 0.35 0.91 -0.75 4.76 5.29 1oh1A9 ASN 93 HB2 0.03 0.00 -0.22 -0.04 2.88 2.65 1oh1A9 ASN 93 HB3 0.02 0.00 -0.08 -0.04 2.79 2.69 1oh1A9 THR 94 H -0.01 0.55 0.27 -0.55 8.28 8.54 1oh1A9 THR 94 HA -0.02 0.07 0.32 -0.75 4.39 4.00 1oh1A9 THR 94 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1oh1A9 THR 94 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 1oh1A9 GLU 95 H -0.01 0.01 -0.20 -0.55 8.60 7.86 1oh1A9 GLU 95 HA -0.01 0.25 0.89 -0.75 4.29 4.67 1oh1A9 GLU 95 HB2 -0.01 0.03 0.14 -0.04 2.09 2.22 1oh1A9 GLU 95 HB3 -0.01 0.03 0.03 -0.04 1.99 1.99 1oh1A9 GLU 95 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1oh1A9 GLU 95 HG3 -0.01 -0.13 -0.01 -0.04 2.34 2.16 1oh1A9 ALA 96 H -0.00 0.49 -0.21 -0.55 8.40 8.13 1oh1A9 ALA 96 HA 0.00 0.06 0.23 -0.75 4.34 3.88 1oh1A9 ALA 96 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 1oh1A9 LEU 97 H 0.00 0.24 -0.01 -0.55 8.37 8.06 1oh1A9 LEU 97 HA 0.00 0.07 0.67 -0.75 4.35 4.35 1oh1A9 LEU 97 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1oh1A9 LEU 97 HB3 0.00 0.10 -0.03 -0.04 1.64 1.67 1oh1A9 LEU 97 HG 0.00 -0.05 0.12 -0.04 1.64 1.67 1oh1A9 LEU 97 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1oh1A9 LEU 97 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 1oh1A9 GLY 98 H 0.00 0.29 0.19 -0.55 8.43 8.37 1oh1A9 GLY 98 HA2 -0.00 0.04 0.10 -0.51 4.01 3.64 1oh1A9 GLY 98 HA3 0.00 0.15 0.76 -0.51 4.01 4.41 1oh1A9 THR 99 H -0.00 0.34 0.19 -0.55 8.28 8.25 1oh1A9 THR 99 HA -0.00 0.07 0.54 -0.75 4.39 4.24 1oh1A9 THR 99 HB -0.01 0.01 0.02 -0.04 4.32 4.30 1oh1A9 THR 99 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 1oh1A9 SER 100 H -0.01 0.10 0.17 -0.55 8.46 8.17 1oh1A9 SER 100 HA -0.02 0.10 0.37 -0.75 4.49 4.19 1oh1A9 SER 100 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1oh1A9 SER 100 HB3 -0.00 0.09 0.06 -0.04 3.93 4.04 1oh1A9 PRO 101 HA -0.04 0.20 0.67 -0.51 4.44 4.76 1oh1A9 PRO 101 HB2 -0.03 -0.04 0.18 -0.04 2.28 2.35 1oh1A9 PRO 101 HB3 -0.00 0.09 0.10 -0.04 2.02 2.16 1oh1A9 PRO 101 HG2 -0.02 -0.10 0.29 -0.04 2.03 2.16 1oh1A9 PRO 101 HG3 0.00 0.05 0.20 -0.04 2.03 2.25 1oh1A9 PRO 101 HD2 -0.01 -0.21 0.29 -0.04 3.68 3.71 1oh1A9 PRO 101 HD3 -0.00 0.19 0.11 -0.04 3.65 3.91 1oh1A9 ARG 102 H -0.06 -0.01 0.23 -0.55 8.46 8.06 1oh1A9 ARG 102 HA -0.10 0.29 0.56 -0.75 4.34 4.34 1oh1A9 ARG 102 HB2 -0.06 0.15 0.17 -0.04 1.90 2.12 1oh1A9 ARG 102 HB3 -0.07 -0.02 0.10 -0.04 1.80 1.77 1oh1A9 ARG 102 HG2 -0.05 -0.03 0.13 -0.04 1.67 1.68 1oh1A9 ARG 102 HG3 -0.04 -0.09 -0.06 -0.04 1.67 1.43 1oh1A9 ARG 102 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1oh1A9 ARG 102 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.16 1oh1A9 MET 103 H -0.22 0.49 0.26 -0.55 8.47 8.45 1oh1A9 MET 103 HA -0.35 0.18 0.62 -0.75 4.52 4.22 1oh1A9 MET 103 HB2 -0.35 -0.00 -0.09 -0.04 2.15 1.66 1oh1A9 MET 103 HB3 -0.95 -0.08 0.11 -0.04 2.03 1.07 1oh1A9 MET 103 HG2 -1.38 0.00 -0.18 -0.04 2.63 1.03 1oh1A9 MET 103 HG3 -0.43 0.09 -0.04 -0.04 2.56 2.14 1oh1A9 MET 103 HE3 0.02 0.02 -0.12 -0.04 2.10 1.97 1oh1A9 THR 104 H -0.28 0.26 0.20 -0.55 8.28 7.92 1oh1A9 THR 104 HA -0.12 0.25 1.06 -0.75 4.39 4.83 1oh1A9 THR 104 HB -0.05 0.04 0.11 -0.04 4.32 4.38 1oh1A9 THR 104 HG23 -0.08 -0.01 -0.01 -0.04 1.22 1.09 1oh1A9 PHE 105 H 0.23 0.65 0.25 -0.55 8.34 8.92 1oh1A9 PHE 105 HD2 -0.20 0.11 -0.16 -0.04 7.28 6.98 1oh1A9 PHE 105 HE2 -0.22 -0.04 -0.16 -0.04 7.38 6.92 1oh1A9 PHE 105 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.04 1oh1A9 PHE 105 HA -0.00 0.21 0.79 -0.75 4.62 4.86 1oh1A9 PHE 105 HB2 -0.03 0.00 -0.12 -0.04 3.15 2.97 1oh1A9 PHE 105 HB3 0.24 0.01 0.01 -0.04 3.06 3.28 1oh1A9 ILE 106 H 0.16 0.13 0.06 -0.55 8.25 8.06 1oh1A9 ILE 106 HA 0.09 0.19 0.47 -0.75 4.18 4.17 1oh1A9 ILE 106 HB 0.03 0.09 -0.15 -0.04 1.89 1.82 1oh1A9 ILE 106 HG12 -0.05 -0.12 -0.57 -0.04 1.49 0.71 1oh1A9 ILE 106 HG13 -0.03 0.14 -0.09 -0.04 1.21 1.18 1oh1A9 ILE 106 HG23 0.02 0.08 -0.15 -0.04 0.93 0.84 1oh1A9 ILE 106 HD13 -0.17 -0.03 -0.01 -0.04 0.88 0.63 1oh1A9 LYS 107 H 0.21 0.13 -0.08 -0.55 8.42 8.12 1oh1A9 LYS 107 HA 0.05 0.06 0.69 -0.75 4.32 4.36 1oh1A9 LYS 107 HB2 0.12 0.15 0.15 -0.04 1.87 2.25 1oh1A9 LYS 107 HB3 -0.13 -0.14 0.27 -0.04 1.79 1.75 1oh1A9 LYS 107 HG2 -0.42 -0.01 0.05 -0.04 1.46 1.04 1oh1A9 LYS 107 HG3 -0.86 -0.03 0.02 -0.04 1.46 0.55 1oh1A9 LYS 107 HD2 -0.86 -0.08 0.05 -0.04 1.69 0.75 1oh1A9 LYS 107 HD3 -1.80 0.11 0.05 -0.04 1.68 0.00 1oh1A9 LYS 107 HE2 -0.55 0.03 0.07 -0.04 2.99 2.50 1oh1A9 LYS 107 HE3 -0.41 -0.08 -0.02 -0.04 2.99 2.44 1oh1A9 HIS 108 H 0.05 0.41 0.02 -0.55 8.41 8.35 1oh1A9 HIS 108 HA -0.01 -0.08 0.37 -0.75 4.63 4.16 1oh1A9 HIS 108 HB2 -0.02 0.13 0.19 -0.04 3.26 3.52 1oh1A9 HIS 108 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.12 1oh1A9 HIS 108 HD2 -0.04 0.00 -0.04 -0.04 6.97 6.85 1oh1A9 HIS 108 HE1 -0.15 0.09 -0.05 -0.04 7.75 7.59 1oh1A9 LYS 109 H 0.03 0.08 0.09 -0.55 8.42 8.07 1oh1A9 LYS 109 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 1oh1A9 LYS 109 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 1oh1A9 LYS 109 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1oh1A9 LYS 109 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.93