============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 2 0.840 1.752 24.729 -32.396 -99.200 -91.000 TYR 28 0.840 -1.770 20.114 -31.234 -99.200 -91.000 HIS 46 0.900 0.657 8.141 -16.134 -99.200 -91.000 TYR 74 0.840 -12.682 8.685 -13.094 -99.200 -91.000 TYR 76 0.840 -1.086 7.133 -12.970 -99.200 -91.000 TYR 88 0.840 -10.533 21.730 -13.706 -99.200 -91.000 HIS 92 0.900 -14.411 22.282 -14.086 -99.200 -91.000 HIS 100 0.900 -14.694 -1.749 -15.487 -99.200 -91.000 TYR 103 0.840 -3.539 -5.407 -11.679 -99.200 -91.000 HIS 116 0.900 -3.081 7.370 -3.180 -99.200 -91.000 PHE 133 1.000 -16.397 -2.553 -10.828 -99.200 -91.000 PHE 137 1.000 -6.438 -9.810 -8.911 -99.200 -91.000 TYR 139 0.840 -8.300 -9.295 -3.799 -99.200 -91.000 TYR 155 0.840 -3.934 1.107 4.101 -99.200 -91.000 TYR 182 0.840 -8.656 -11.633 2.555 -99.200 -91.000 TYR 188 0.840 -3.877 -6.466 9.372 -99.200 -91.000 TYR 198 0.840 -19.910 0.401 10.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hraA1 THR 3 HA -0.01 -0.00 0.11 -0.75 4.39 3.73 3hraA1 THR 3 HB -0.12 -0.03 -0.03 -0.04 4.32 4.10 3hraA1 THR 3 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.19 3hraA1 TYR 4 H 0.07 0.17 0.07 -0.55 8.29 8.05 3hraA1 TYR 4 HA 0.07 -0.00 0.44 -0.75 4.56 4.31 3hraA1 TYR 4 HB2 0.35 -0.01 0.05 -0.04 3.06 3.41 3hraA1 TYR 4 HB3 0.27 -0.04 0.03 -0.04 2.98 3.21 3hraA1 TYR 4 HD2 0.13 -0.01 0.06 -0.04 7.15 7.29 3hraA1 TYR 4 HE2 0.00 0.03 0.02 -0.04 6.85 6.87 3hraA1 GLU 5 H 0.19 0.05 0.17 -0.55 8.60 8.47 3hraA1 GLU 5 HA 0.05 0.16 0.63 -0.75 4.29 4.37 3hraA1 GLU 5 HB2 0.08 -0.07 0.09 -0.04 2.09 2.15 3hraA1 GLU 5 HB3 0.05 0.08 0.05 -0.04 1.99 2.13 3hraA1 GLU 5 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 3hraA1 GLU 5 HG3 0.04 0.06 0.03 -0.04 2.34 2.44 3hraA1 VAL 6 H 0.01 0.17 0.16 -0.55 8.24 8.02 3hraA1 VAL 6 HA -0.03 0.01 0.53 -0.75 4.13 3.88 3hraA1 VAL 6 HB -0.00 0.02 0.13 -0.04 2.12 2.22 3hraA1 VAL 6 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.88 3hraA1 VAL 6 HG23 -0.05 0.03 0.11 -0.04 0.95 0.99 3hraA1 GLY 7 H 0.09 0.08 0.20 -0.55 8.43 8.25 3hraA1 GLY 7 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 3hraA1 GLY 7 HA3 0.04 0.30 0.75 -0.51 4.01 4.58 3hraA1 ALA 8 H 0.15 0.55 -0.08 -0.55 8.40 8.47 3hraA1 ALA 8 HA 0.03 0.09 0.36 -0.75 4.34 4.07 3hraA1 ALA 8 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 3hraA1 LEU 9 H 0.09 0.09 -0.13 -0.55 8.37 7.87 3hraA1 LEU 9 HA -0.21 0.12 0.38 -0.75 4.35 3.88 3hraA1 LEU 9 HB2 -0.56 0.07 0.03 -0.04 1.64 1.14 3hraA1 LEU 9 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 3hraA1 LEU 9 HG -0.09 -0.07 -0.09 -0.04 1.64 1.34 3hraA1 LEU 9 HD13 -0.28 0.00 0.00 -0.04 0.93 0.62 3hraA1 LEU 9 HD23 -0.09 0.05 -0.02 -0.04 0.89 0.79 3hraA1 LEU 10 H 0.02 0.04 -0.24 -0.55 8.37 7.64 3hraA1 LEU 10 HA -0.02 0.03 0.43 -0.75 4.35 4.04 3hraA1 LEU 10 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 3hraA1 LEU 10 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.50 3hraA1 LEU 10 HG 0.02 -0.04 -0.11 -0.04 1.64 1.46 3hraA1 LEU 10 HD13 0.00 -0.02 -0.36 -0.04 0.93 0.51 3hraA1 LEU 10 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 3hraA1 GLU 11 H -0.01 0.56 -0.24 -0.55 8.60 8.37 3hraA1 GLU 11 HA -0.02 0.03 0.40 -0.75 4.29 3.94 3hraA1 GLU 11 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 3hraA1 GLU 11 HB3 -0.01 0.12 0.11 -0.04 1.99 2.17 3hraA1 GLU 11 HG2 -0.01 -0.03 -0.17 -0.04 2.34 2.09 3hraA1 GLU 11 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3hraA1 ALA 12 H -0.06 0.53 -0.09 -0.55 8.40 8.23 3hraA1 ALA 12 HA -0.04 0.04 0.47 -0.75 4.34 4.05 3hraA1 ALA 12 HB3 -0.10 0.02 -0.00 -0.04 1.41 1.29 3hraA1 ALA 13 H -0.05 0.55 -0.22 -0.55 8.40 8.13 3hraA1 ALA 13 HA -0.04 -0.02 0.46 -0.75 4.34 3.97 3hraA1 ALA 13 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3hraA1 ASN 14 H -0.03 0.62 -0.07 -0.55 8.53 8.50 3hraA1 ASN 14 HA -0.03 0.02 0.42 -0.75 4.76 4.41 3hraA1 ASN 14 HB2 -0.02 0.09 0.17 -0.04 2.88 3.07 3hraA1 ASN 14 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 3hraA1 ASN 14 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 3hraA1 ASN 14 HD22 -0.04 0.05 0.05 -0.04 7.74 7.76 3hraA1 GLN 15 H -0.03 0.38 -0.39 -0.55 8.47 7.89 3hraA1 GLN 15 HA -0.02 0.11 0.50 -0.75 4.36 4.21 3hraA1 GLN 15 HB2 -0.02 0.03 0.12 -0.04 2.15 2.23 3hraA1 GLN 15 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.02 3hraA1 GLN 15 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 3hraA1 GLN 15 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.38 3hraA1 GLN 15 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 3hraA1 GLN 15 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 3hraA1 ARG 16 H -0.02 0.40 -0.65 -0.55 8.46 7.64 3hraA1 ARG 16 HA -0.02 0.01 0.27 -0.75 4.34 3.84 3hraA1 ARG 16 HB2 -0.01 0.09 0.10 -0.04 1.90 2.03 3hraA1 ARG 16 HB3 -0.01 -0.09 0.14 -0.04 1.80 1.80 3hraA1 ARG 16 HG2 -0.01 0.03 -0.50 -0.04 1.67 1.14 3hraA1 ARG 16 HG3 -0.01 -0.03 -0.11 -0.04 1.67 1.48 3hraA1 ARG 16 HD2 -0.01 0.14 -0.00 -0.04 3.22 3.30 3hraA1 ARG 16 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3hraA1 ASP 17 H -0.03 0.57 -0.20 -0.55 8.40 8.18 3hraA1 ASP 17 HA -0.02 0.14 0.58 -0.75 4.63 4.57 3hraA1 ASP 17 HB2 -0.02 0.19 -0.07 -0.04 2.71 2.77 3hraA1 ASP 17 HB3 -0.04 -0.04 0.17 -0.04 2.70 2.75 3hraA1 THR 18 H -0.03 0.37 0.16 -0.55 8.28 8.24 3hraA1 THR 18 HA -0.04 0.04 0.24 -0.75 4.39 3.87 3hraA1 THR 18 HB -0.03 0.02 0.10 -0.04 4.32 4.37 3hraA1 THR 18 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.99 3hraA1 LYS 19 H -0.03 0.13 -0.11 -0.55 8.42 7.86 3hraA1 LYS 19 HA -0.03 0.11 0.42 -0.75 4.32 4.06 3hraA1 LYS 19 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 3hraA1 LYS 19 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.79 3hraA1 LYS 19 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 3hraA1 LYS 19 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.38 3hraA1 LYS 19 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3hraA1 LYS 19 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 3hraA1 LYS 19 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 3hraA1 LYS 19 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3hraA1 LYS 20 H -0.03 0.08 -0.26 -0.55 8.42 7.66 3hraA1 LYS 20 HA -0.04 0.08 0.47 -0.75 4.32 4.08 3hraA1 LYS 20 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 3hraA1 LYS 20 HB3 -0.05 0.10 0.08 -0.04 1.79 1.87 3hraA1 LYS 20 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 3hraA1 LYS 20 HG3 -0.09 -0.02 -0.15 -0.04 1.46 1.16 3hraA1 LYS 20 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 3hraA1 LYS 20 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3hraA1 LYS 20 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3hraA1 LYS 20 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3hraA1 VAL 21 H -0.07 0.56 -0.15 -0.55 8.24 8.03 3hraA1 VAL 21 HA -0.15 -0.01 0.45 -0.75 4.13 3.66 3hraA1 VAL 21 HB -0.07 0.12 0.10 -0.04 2.12 2.23 3hraA1 VAL 21 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 3hraA1 VAL 21 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.71 3hraA1 LYS 22 H -0.06 0.48 -0.16 -0.55 8.42 8.12 3hraA1 LYS 22 HA -0.06 0.05 0.31 -0.75 4.32 3.86 3hraA1 LYS 22 HB2 -0.04 0.06 0.12 -0.04 1.87 1.96 3hraA1 LYS 22 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 3hraA1 LYS 22 HG2 -0.05 0.01 -0.03 -0.04 1.46 1.36 3hraA1 LYS 22 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 3hraA1 LYS 22 HD2 -0.04 -0.05 -0.10 -0.04 1.69 1.46 3hraA1 LYS 22 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 3hraA1 LYS 22 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.89 3hraA1 LYS 22 HE3 -0.05 -0.07 -0.11 -0.04 2.99 2.72 3hraA1 GLU 23 H -0.05 0.48 -0.18 -0.55 8.60 8.31 3hraA1 GLU 23 HA -0.00 0.03 0.46 -0.75 4.29 4.03 3hraA1 GLU 23 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3hraA1 GLU 23 HB3 -0.03 0.09 0.19 -0.04 1.99 2.20 3hraA1 GLU 23 HG2 0.12 0.01 -0.33 -0.04 2.34 2.10 3hraA1 GLU 23 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 3hraA1 ILE 24 H -0.18 0.52 -0.15 -0.55 8.25 7.89 3hraA1 ILE 24 HA -0.36 0.02 0.42 -0.75 4.18 3.50 3hraA1 ILE 24 HB -0.45 0.11 0.13 -0.04 1.89 1.64 3hraA1 ILE 24 HG12 -1.34 -0.05 -0.01 -0.04 1.49 0.05 3hraA1 ILE 24 HG13 -0.37 0.11 0.04 -0.04 1.21 0.95 3hraA1 ILE 24 HG23 -1.19 -0.04 -0.12 -0.04 0.93 -0.45 3hraA1 ILE 24 HD13 -0.37 -0.06 -0.22 -0.04 0.88 0.19 3hraA1 LEU 25 H -0.15 0.46 -0.20 -0.55 8.37 7.92 3hraA1 LEU 25 HA -0.10 0.04 0.28 -0.75 4.35 3.82 3hraA1 LEU 25 HB2 -0.07 0.05 0.05 -0.04 1.64 1.64 3hraA1 LEU 25 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 3hraA1 LEU 25 HG -0.14 0.14 -0.00 -0.04 1.64 1.59 3hraA1 LEU 25 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.60 3hraA1 LEU 25 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 3hraA1 GLN 26 H -0.02 0.30 -0.61 -0.55 8.47 7.59 3hraA1 GLN 26 HA 0.01 0.04 0.44 -0.75 4.36 4.09 3hraA1 GLN 26 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 3hraA1 GLN 26 HB3 0.04 0.13 0.08 -0.04 2.02 2.23 3hraA1 GLN 26 HG2 0.02 -0.01 0.12 -0.04 2.40 2.48 3hraA1 GLN 26 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 3hraA1 GLN 26 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3hraA1 GLN 26 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 3hraA1 ASP 27 H 0.07 0.45 -0.30 -0.55 8.40 8.08 3hraA1 ASP 27 HA 0.10 -0.00 0.67 -0.75 4.63 4.64 3hraA1 ASP 27 HB2 0.28 -0.00 0.14 -0.04 2.71 3.09 3hraA1 ASP 27 HB3 0.24 0.27 0.27 -0.04 2.70 3.44 3hraA1 THR 28 H 0.06 0.17 0.22 -0.55 8.28 8.18 3hraA1 THR 28 HA 0.05 0.19 0.25 -0.75 4.39 4.13 3hraA1 THR 28 HB 0.03 0.01 0.11 -0.04 4.32 4.43 3hraA1 THR 28 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 3hraA1 THR 29 H 0.09 -0.01 -0.40 -0.55 8.28 7.41 3hraA1 THR 29 HA 0.04 0.17 0.66 -0.75 4.39 4.50 3hraA1 THR 29 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 3hraA1 THR 29 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 3hraA1 TYR 30 H 0.19 0.47 -0.25 -0.55 8.29 8.14 3hraA1 TYR 30 HA 0.04 -0.04 0.27 -0.75 4.56 4.07 3hraA1 TYR 30 HB2 0.04 0.09 0.11 -0.04 3.06 3.25 3hraA1 TYR 30 HB3 -0.01 0.06 -0.01 -0.04 2.98 2.98 3hraA1 TYR 30 HD2 0.05 0.01 -0.35 -0.04 7.15 6.81 3hraA1 TYR 30 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 3hraA1 GLN 31 H -0.46 0.09 0.15 -0.55 8.47 7.71 3hraA1 GLN 31 HA 0.00 0.18 0.68 -0.75 4.36 4.47 3hraA1 GLN 31 HB2 -0.15 0.09 0.16 -0.04 2.15 2.22 3hraA1 GLN 31 HB3 -0.13 -0.13 0.17 -0.04 2.02 1.89 3hraA1 GLN 31 HG2 -0.03 0.11 0.04 -0.04 2.40 2.48 3hraA1 GLN 31 HG3 -0.05 0.03 0.01 -0.04 2.39 2.35 3hraA1 GLN 31 HE21 -0.01 0.09 -0.33 -0.04 6.97 6.68 3hraA1 GLN 31 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.55 3hraA1 VAL 32 H 0.08 0.34 0.13 -0.55 8.24 8.24 3hraA1 VAL 32 HA 0.23 0.04 0.11 -0.75 4.13 3.76 3hraA1 VAL 32 HB 0.04 -0.11 0.04 -0.04 2.12 2.05 3hraA1 VAL 32 HG13 0.08 0.08 -0.03 -0.04 0.97 1.06 3hraA1 VAL 32 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 3hraA1 ASP 33 H 0.04 0.12 -0.30 -0.55 8.40 7.71 3hraA1 ASP 33 HA 0.03 0.14 0.92 -0.75 4.63 4.97 3hraA1 ASP 33 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 3hraA1 ASP 33 HB3 0.01 0.04 0.21 -0.04 2.70 2.92 3hraA1 GLU 34 H 0.05 0.20 -0.36 -0.55 8.60 7.94 3hraA1 GLU 34 HA -0.00 0.08 0.54 -0.75 4.29 4.15 3hraA1 GLU 34 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 3hraA1 GLU 34 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 3hraA1 GLU 34 HG2 0.10 0.11 0.01 -0.04 2.34 2.52 3hraA1 GLU 34 HG3 0.04 0.01 -0.19 -0.04 2.34 2.16 3hraA1 VAL 35 H -0.00 0.16 0.16 -0.55 8.24 8.00 3hraA1 VAL 35 HA -0.01 0.37 0.95 -0.75 4.13 4.69 3hraA1 VAL 35 HB -0.01 -0.09 -0.12 -0.04 2.12 1.85 3hraA1 VAL 35 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.58 3hraA1 VAL 35 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 3hraA1 ASP 36 H -0.02 0.39 0.16 -0.55 8.40 8.38 3hraA1 ASP 36 HA -0.01 0.24 0.80 -0.75 4.63 4.90 3hraA1 ASP 36 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.80 3hraA1 ASP 36 HB3 -0.03 0.08 0.05 -0.04 2.70 2.77 3hraA1 THR 37 H -0.02 0.19 0.15 -0.55 8.28 8.05 3hraA1 THR 37 HA -0.01 0.17 0.32 -0.75 4.39 4.11 3hraA1 THR 37 HB -0.01 0.07 0.10 -0.04 4.32 4.43 3hraA1 THR 37 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 3hraA1 GLU 38 H -0.03 -0.04 -0.37 -0.55 8.60 7.61 3hraA1 GLU 38 HA -0.02 0.29 0.80 -0.75 4.29 4.61 3hraA1 GLU 38 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.98 3hraA1 GLU 38 HB3 -0.05 -0.04 0.11 -0.04 1.99 1.97 3hraA1 GLU 38 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 3hraA1 GLU 38 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 3hraA1 GLY 39 H -0.02 0.52 -0.31 -0.55 8.43 8.07 3hraA1 GLY 39 HA2 -0.02 0.14 0.24 -0.51 4.01 3.86 3hraA1 GLY 39 HA3 -0.01 0.07 0.44 -0.51 4.01 3.99 3hraA1 ASN 40 H -0.05 -0.09 -0.32 -0.55 8.53 7.52 3hraA1 ASN 40 HA -0.05 0.16 0.69 -0.75 4.76 4.81 3hraA1 ASN 40 HB2 -0.10 -0.12 0.02 -0.04 2.88 2.64 3hraA1 ASN 40 HB3 -0.12 0.10 -0.10 -0.04 2.79 2.63 3hraA1 ASN 40 HD21 -0.28 0.06 -0.07 -0.04 7.03 6.70 3hraA1 ASN 40 HD22 -0.17 -0.05 -0.06 -0.04 7.74 7.41 3hraA1 THR 41 H -0.02 0.11 0.16 -0.55 8.28 7.98 3hraA1 THR 41 HA -0.01 0.57 0.80 -0.75 4.39 5.00 3hraA1 THR 41 HB 0.01 0.07 0.20 -0.04 4.32 4.57 3hraA1 THR 41 HG23 0.01 0.09 -0.02 -0.04 1.22 1.26 3hraA1 PRO 42 HA -0.03 0.06 0.45 -0.51 4.44 4.41 3hraA1 PRO 42 HB2 -0.01 0.07 0.04 -0.04 2.28 2.33 3hraA1 PRO 42 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 3hraA1 PRO 42 HG2 0.02 0.13 0.03 -0.04 2.03 2.17 3hraA1 PRO 42 HG3 -0.00 -0.11 -0.17 -0.04 2.03 1.71 3hraA1 PRO 42 HD2 0.02 0.30 0.36 -0.04 3.68 4.32 3hraA1 PRO 42 HD3 0.01 0.38 0.17 -0.04 3.65 4.17 3hraA1 LEU 43 H 0.00 0.21 -0.21 -0.55 8.37 7.83 3hraA1 LEU 43 HA 0.00 0.09 0.29 -0.75 4.35 3.98 3hraA1 LEU 43 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 3hraA1 LEU 43 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 3hraA1 LEU 43 HG 0.05 -0.05 -0.32 -0.04 1.64 1.28 3hraA1 LEU 43 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3hraA1 LEU 43 HD23 0.05 0.04 -0.29 -0.04 0.89 0.66 3hraA1 ASN 44 H 0.00 0.08 -0.22 -0.55 8.53 7.85 3hraA1 ASN 44 HA 0.06 0.03 0.37 -0.75 4.76 4.46 3hraA1 ASN 44 HB2 0.00 -0.05 0.16 -0.04 2.88 2.95 3hraA1 ASN 44 HB3 -0.07 0.02 0.02 -0.04 2.79 2.72 3hraA1 ASN 44 HD21 0.08 0.27 -0.14 -0.04 7.03 7.20 3hraA1 ASN 44 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 3hraA1 ILE 45 H -0.05 0.45 -0.35 -0.55 8.25 7.76 3hraA1 ILE 45 HA -0.14 0.03 0.34 -0.75 4.18 3.65 3hraA1 ILE 45 HB -0.05 0.11 0.08 -0.04 1.89 1.99 3hraA1 ILE 45 HG12 -0.12 -0.02 -0.06 -0.04 1.49 1.26 3hraA1 ILE 45 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.97 3hraA1 ILE 45 HG23 -0.05 0.00 -0.28 -0.04 0.93 0.56 3hraA1 ILE 45 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 3hraA1 ALA 46 H -0.01 0.56 -0.12 -0.55 8.40 8.28 3hraA1 ALA 46 HA -0.01 0.02 0.39 -0.75 4.34 4.00 3hraA1 ALA 46 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3hraA1 VAL 47 H 0.04 0.50 -0.26 -0.55 8.24 7.98 3hraA1 VAL 47 HA 0.04 -0.03 0.39 -0.75 4.13 3.78 3hraA1 VAL 47 HB 0.06 0.07 0.10 -0.04 2.12 2.31 3hraA1 VAL 47 HG13 0.15 0.02 -0.14 -0.04 0.97 0.96 3hraA1 VAL 47 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 3hraA1 HIS 48 H 0.12 0.53 -0.11 -0.55 8.41 8.41 3hraA1 HIS 48 HA -0.10 0.02 0.42 -0.75 4.63 4.22 3hraA1 HIS 48 HB2 -0.16 0.12 0.17 -0.04 3.26 3.36 3hraA1 HIS 48 HB3 -0.13 -0.01 -0.02 -0.04 3.20 3.00 3hraA1 HIS 48 HD2 -0.24 0.02 -0.02 -0.04 6.97 6.68 3hraA1 HIS 48 HE1 -0.40 -0.06 -0.11 -0.04 7.75 7.14 3hraA1 ASN 49 H 0.05 0.45 -0.24 -0.55 8.53 8.24 3hraA1 ASN 49 HA 0.04 0.10 0.45 -0.75 4.76 4.60 3hraA1 ASN 49 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 3hraA1 ASN 49 HB3 0.01 -0.06 0.03 -0.04 2.79 2.72 3hraA1 ASN 49 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.94 3hraA1 ASN 49 HD22 -0.01 -0.05 -0.11 -0.04 7.74 7.52 3hraA1 ASN 50 H 0.04 0.32 -0.61 -0.55 8.53 7.74 3hraA1 ASN 50 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 3hraA1 ASN 50 HB2 0.02 0.10 -0.04 -0.04 2.88 2.92 3hraA1 ASN 50 HB3 0.01 0.10 0.27 -0.04 2.79 3.13 3hraA1 ASN 50 HD21 -0.01 -0.11 0.08 -0.04 7.03 6.94 3hraA1 ASN 50 HD22 -0.01 0.09 0.09 -0.04 7.74 7.87 3hraA1 ASP 51 H 0.00 0.51 -0.12 -0.55 8.40 8.24 3hraA1 ASP 51 HA -0.02 0.14 0.74 -0.75 4.63 4.74 3hraA1 ASP 51 HB2 -0.02 0.01 0.17 -0.04 2.71 2.84 3hraA1 ASP 51 HB3 -0.03 -0.19 0.06 -0.04 2.70 2.51 3hraA1 ILE 52 H -0.03 0.36 0.06 -0.55 8.25 8.09 3hraA1 ILE 52 HA -0.05 0.05 0.09 -0.75 4.18 3.52 3hraA1 ILE 52 HB -0.04 0.02 0.10 -0.04 1.89 1.92 3hraA1 ILE 52 HG12 -0.02 -0.11 -0.08 -0.04 1.49 1.24 3hraA1 ILE 52 HG13 -0.02 0.23 -0.03 -0.04 1.21 1.34 3hraA1 ILE 52 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 3hraA1 ILE 52 HD13 -0.02 0.01 0.02 -0.04 0.88 0.86 3hraA1 GLU 53 H -0.06 0.13 -0.08 -0.55 8.60 8.05 3hraA1 GLU 53 HA -0.12 0.14 0.37 -0.75 4.29 3.92 3hraA1 GLU 53 HB2 -0.06 0.05 0.07 -0.04 2.09 2.10 3hraA1 GLU 53 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 3hraA1 GLU 53 HG2 -0.05 0.03 -0.05 -0.04 2.34 2.23 3hraA1 GLU 53 HG3 -0.06 0.00 -0.19 -0.04 2.34 2.04 3hraA1 ILE 54 H -0.05 0.08 -0.29 -0.55 8.25 7.43 3hraA1 ILE 54 HA -0.06 0.08 0.39 -0.75 4.18 3.84 3hraA1 ILE 54 HB -0.04 0.09 0.03 -0.04 1.89 1.93 3hraA1 ILE 54 HG12 -0.05 0.03 -0.07 -0.04 1.49 1.35 3hraA1 ILE 54 HG13 -0.04 -0.09 -0.06 -0.04 1.21 0.98 3hraA1 ILE 54 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.66 3hraA1 ILE 54 HD13 -0.04 0.01 -0.25 -0.04 0.88 0.56 3hraA1 ALA 55 H -0.06 0.52 -0.23 -0.55 8.40 8.08 3hraA1 ALA 55 HA -0.02 -0.02 0.32 -0.75 4.34 3.86 3hraA1 ALA 55 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.31 3hraA1 LYS 56 H -0.18 0.59 -0.14 -0.55 8.42 8.14 3hraA1 LYS 56 HA -0.38 0.03 0.41 -0.75 4.32 3.63 3hraA1 LYS 56 HB2 -0.30 0.05 0.13 -0.04 1.87 1.70 3hraA1 LYS 56 HB3 -0.60 0.01 -0.02 -0.04 1.79 1.14 3hraA1 LYS 56 HG2 -1.65 -0.00 -0.01 -0.04 1.46 -0.24 3hraA1 LYS 56 HG3 -0.43 0.08 0.02 -0.04 1.46 1.09 3hraA1 LYS 56 HD2 -0.26 -0.06 -0.12 -0.04 1.69 1.21 3hraA1 LYS 56 HD3 -0.45 0.03 -0.05 -0.04 1.68 1.17 3hraA1 LYS 56 HE2 -0.25 0.04 -0.06 -0.04 2.99 2.68 3hraA1 LYS 56 HE3 -0.18 -0.07 -0.13 -0.04 2.99 2.57 3hraA1 ALA 57 H -0.11 0.55 -0.20 -0.55 8.40 8.09 3hraA1 ALA 57 HA -0.05 0.05 0.35 -0.75 4.34 3.92 3hraA1 ALA 57 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 3hraA1 LEU 58 H -0.04 0.46 -0.27 -0.55 8.37 7.97 3hraA1 LEU 58 HA -0.01 0.08 0.39 -0.75 4.35 4.05 3hraA1 LEU 58 HB2 -0.01 0.09 0.08 -0.04 1.64 1.77 3hraA1 LEU 58 HB3 0.00 -0.12 -0.06 -0.04 1.64 1.43 3hraA1 LEU 58 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 3hraA1 LEU 58 HD13 -0.03 -0.06 -0.30 -0.04 0.93 0.50 3hraA1 LEU 58 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 3hraA1 ILE 59 H 0.02 0.57 -0.09 -0.55 8.25 8.21 3hraA1 ILE 59 HA 0.06 0.01 0.45 -0.75 4.18 3.95 3hraA1 ILE 59 HB 0.20 0.08 0.11 -0.04 1.89 2.24 3hraA1 ILE 59 HG12 0.10 -0.04 -0.06 -0.04 1.49 1.45 3hraA1 ILE 59 HG13 0.07 -0.04 -0.01 -0.04 1.21 1.20 3hraA1 ILE 59 HG23 0.17 0.01 -0.19 -0.04 0.93 0.88 3hraA1 ILE 59 HD13 0.18 -0.03 -0.18 -0.04 0.88 0.81 3hraA1 ASP 60 H 0.05 0.55 -0.18 -0.55 8.40 8.28 3hraA1 ASP 60 HA 0.05 0.07 0.49 -0.75 4.63 4.48 3hraA1 ASP 60 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 3hraA1 ASP 60 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 3hraA1 ARG 61 H 0.02 0.24 -0.44 -0.55 8.46 7.72 3hraA1 ARG 61 HA 0.02 0.16 0.77 -0.75 4.34 4.53 3hraA1 ARG 61 HB2 0.00 0.02 0.16 -0.04 1.90 2.04 3hraA1 ARG 61 HB3 0.02 -0.07 0.16 -0.04 1.80 1.87 3hraA1 ARG 61 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 3hraA1 ARG 61 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 3hraA1 ARG 61 HD2 0.02 -0.01 0.12 -0.04 3.22 3.31 3hraA1 ARG 61 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19 3hraA1 GLY 62 H 0.03 0.39 -0.46 -0.55 8.43 7.85 3hraA1 GLY 62 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 3hraA1 GLY 62 HA3 0.02 0.07 0.43 -0.51 4.01 4.03 3hraA1 ALA 63 H 0.03 0.52 -0.00 -0.55 8.40 8.40 3hraA1 ALA 63 HA 0.03 -0.04 0.34 -0.75 4.34 3.90 3hraA1 ALA 63 HB3 0.03 -0.03 -0.17 -0.04 1.41 1.19 3hraA1 ASP 64 H 0.02 0.08 0.15 -0.55 8.40 8.10 3hraA1 ASP 64 HA 0.01 0.18 0.57 -0.75 4.63 4.64 3hraA1 ASP 64 HB2 0.01 0.14 0.16 -0.04 2.71 2.98 3hraA1 ASP 64 HB3 0.01 -0.05 0.24 -0.04 2.70 2.87 3hraA1 ILE 65 H 0.02 0.33 0.19 -0.55 8.25 8.24 3hraA1 ILE 65 HA 0.07 0.06 0.36 -0.75 4.18 3.92 3hraA1 ILE 65 HB 0.12 -0.11 0.04 -0.04 1.89 1.90 3hraA1 ILE 65 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.51 3hraA1 ILE 65 HG13 -0.03 -0.03 -0.25 -0.04 1.21 0.85 3hraA1 ILE 65 HG23 0.07 0.06 -0.05 -0.04 0.93 0.98 3hraA1 ILE 65 HD13 -0.10 0.01 -0.32 -0.04 0.88 0.44 3hraA1 ASN 66 H 0.01 0.09 -0.44 -0.55 8.53 7.65 3hraA1 ASN 66 HA 0.05 0.10 0.79 -0.75 4.76 4.95 3hraA1 ASN 66 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 3hraA1 ASN 66 HB3 -0.02 0.04 0.18 -0.04 2.79 2.95 3hraA1 ASN 66 HD21 -0.11 0.50 0.15 -0.04 7.03 7.53 3hraA1 ASN 66 HD22 -0.05 0.03 0.04 -0.04 7.74 7.72 3hraA1 LEU 67 H 0.03 0.28 -0.23 -0.55 8.37 7.90 3hraA1 LEU 67 HA 0.01 0.09 0.49 -0.75 4.35 4.19 3hraA1 LEU 67 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 3hraA1 LEU 67 HB3 0.02 -0.05 0.19 -0.04 1.64 1.75 3hraA1 LEU 67 HG 0.00 0.01 0.03 -0.04 1.64 1.65 3hraA1 LEU 67 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3hraA1 LEU 67 HD23 0.00 0.03 -0.22 -0.04 0.89 0.66 3hraA1 GLN 68 H 0.01 0.17 0.19 -0.55 8.47 8.29 3hraA1 GLN 68 HA 0.04 0.04 0.01 -0.75 4.36 3.69 3hraA1 GLN 68 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 3hraA1 GLN 68 HB3 0.02 -0.06 -0.26 -0.04 2.02 1.68 3hraA1 GLN 68 HG2 0.04 -0.08 -0.32 -0.04 2.40 1.99 3hraA1 GLN 68 HG3 0.02 0.12 -0.05 -0.04 2.39 2.43 3hraA1 GLN 68 HE21 -0.01 0.00 0.05 -0.04 6.97 6.98 3hraA1 GLN 68 HE22 -0.00 -0.02 0.06 -0.04 7.69 7.69 3hraA1 ASN 69 H 0.03 0.51 0.08 -0.55 8.53 8.61 3hraA1 ASN 69 HA -0.00 0.34 0.74 -0.75 4.76 5.08 3hraA1 ASN 69 HB2 -0.02 0.18 0.09 -0.04 2.88 3.08 3hraA1 ASN 69 HB3 -0.02 0.01 -0.07 -0.04 2.79 2.67 3hraA1 ASN 69 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.02 3hraA1 ASN 69 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.57 3hraA1 SER 70 H -0.01 0.65 0.23 -0.55 8.46 8.79 3hraA1 SER 70 HA -0.00 0.13 0.27 -0.75 4.49 4.14 3hraA1 SER 70 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.01 3hraA1 SER 70 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 3hraA1 ILE 71 H 0.01 0.01 -0.34 -0.55 8.25 7.38 3hraA1 ILE 71 HA -0.01 0.35 0.98 -0.75 4.18 4.75 3hraA1 ILE 71 HB -0.01 0.01 0.19 -0.04 1.89 2.04 3hraA1 ILE 71 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.45 3hraA1 ILE 71 HG13 0.06 -0.09 -0.10 -0.04 1.21 1.03 3hraA1 ILE 71 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 3hraA1 ILE 71 HD13 0.09 0.02 -0.01 -0.04 0.88 0.93 3hraA1 SER 72 H 0.01 0.59 -0.29 -0.55 8.46 8.22 3hraA1 SER 72 HA 0.02 0.13 0.20 -0.75 4.49 4.08 3hraA1 SER 72 HB2 -0.02 0.12 -0.19 -0.04 3.95 3.83 3hraA1 SER 72 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 3hraA1 ASP 73 H 0.06 0.01 -0.44 -0.55 8.40 7.48 3hraA1 ASP 73 HA 0.09 0.11 0.70 -0.75 4.63 4.78 3hraA1 ASP 73 HB2 0.15 -0.08 0.03 -0.04 2.71 2.77 3hraA1 ASP 73 HB3 0.21 0.07 -0.11 -0.04 2.70 2.83 3hraA1 SER 74 H 0.09 0.15 0.03 -0.55 8.46 8.19 3hraA1 SER 74 HA 0.07 0.43 0.54 -0.75 4.49 4.78 3hraA1 SER 74 HB2 0.08 0.10 -0.16 -0.04 3.95 3.93 3hraA1 SER 74 HB3 0.06 0.16 -0.32 -0.04 3.93 3.80 3hraA1 PRO 75 HA 0.11 0.05 0.40 -0.51 4.44 4.48 3hraA1 PRO 75 HB2 0.10 0.06 0.04 -0.04 2.28 2.43 3hraA1 PRO 75 HB3 0.08 0.03 -0.11 -0.04 2.02 1.97 3hraA1 PRO 75 HG2 0.05 0.14 0.00 -0.04 2.03 2.19 3hraA1 PRO 75 HG3 0.05 -0.11 -0.04 -0.04 2.03 1.88 3hraA1 PRO 75 HD2 0.07 0.11 -0.11 -0.04 3.68 3.71 3hraA1 PRO 75 HD3 0.06 0.39 0.15 -0.04 3.65 4.20 3hraA1 TYR 76 H 0.20 0.65 -0.04 -0.55 8.29 8.55 3hraA1 TYR 76 HA 0.04 0.07 0.38 -0.75 4.56 4.30 3hraA1 TYR 76 HB2 0.02 0.03 0.00 -0.04 3.06 3.07 3hraA1 TYR 76 HB3 0.02 0.00 0.04 -0.04 2.98 2.99 3hraA1 TYR 76 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 3hraA1 TYR 76 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.75 3hraA1 LEU 77 H 0.14 0.11 -0.22 -0.55 8.37 7.85 3hraA1 LEU 77 HA -0.17 0.02 0.31 -0.75 4.35 3.75 3hraA1 LEU 77 HB2 0.09 -0.12 0.10 -0.04 1.64 1.67 3hraA1 LEU 77 HB3 0.04 0.02 -0.08 -0.04 1.64 1.59 3hraA1 LEU 77 HG 0.16 -0.03 -0.05 -0.04 1.64 1.68 3hraA1 LEU 77 HD13 0.07 0.02 -0.27 -0.04 0.93 0.70 3hraA1 LEU 77 HD23 0.06 0.04 -0.15 -0.04 0.89 0.79 3hraA1 TYR 78 H 0.13 0.52 -0.34 -0.55 8.29 8.06 3hraA1 TYR 78 HA -0.08 0.04 0.38 -0.75 4.56 4.15 3hraA1 TYR 78 HB2 -0.05 -0.00 -0.05 -0.04 3.06 2.92 3hraA1 TYR 78 HB3 -0.09 0.05 -0.00 -0.04 2.98 2.89 3hraA1 TYR 78 HD2 -0.17 -0.02 -0.26 -0.04 7.15 6.66 3hraA1 TYR 78 HE2 -0.18 0.08 -0.07 -0.04 6.85 6.63 3hraA1 ALA 79 H 0.05 0.65 -0.10 -0.55 8.40 8.47 3hraA1 ALA 79 HA -0.03 0.00 0.33 -0.75 4.34 3.89 3hraA1 ALA 79 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3hraA1 GLY 80 H -0.24 0.52 -0.28 -0.55 8.43 7.89 3hraA1 GLY 80 HA2 -0.16 -0.01 0.37 -0.51 4.01 3.70 3hraA1 GLY 80 HA3 -0.25 0.01 0.26 -0.51 4.01 3.52 3hraA1 ALA 81 H -0.17 0.52 -0.05 -0.55 8.40 8.16 3hraA1 ALA 81 HA -0.03 -0.07 0.23 -0.75 4.34 3.71 3hraA1 ALA 81 HB3 -0.12 0.00 0.06 -0.04 1.41 1.31 3hraA1 GLN 82 H -0.31 0.42 -0.41 -0.55 8.47 7.62 3hraA1 GLN 82 HA -0.14 0.19 0.58 -0.75 4.36 4.23 3hraA1 GLN 82 HB2 -0.55 0.07 -0.01 -0.04 2.15 1.62 3hraA1 GLN 82 HB3 -0.30 -0.00 0.11 -0.04 2.02 1.78 3hraA1 GLN 82 HG2 -0.85 -0.05 -0.11 -0.04 2.40 1.35 3hraA1 GLN 82 HG3 -1.70 -0.04 -0.05 -0.04 2.39 0.56 3hraA1 GLN 82 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.87 3hraA1 GLN 82 HE22 -0.11 0.02 0.02 -0.04 7.69 7.57 3hraA1 GLY 83 H -0.39 0.32 -0.28 -0.55 8.43 7.53 3hraA1 GLY 83 HA2 -0.46 -0.06 0.27 -0.51 4.01 3.26 3hraA1 GLY 83 HA3 -1.08 0.09 0.26 -0.51 4.01 2.76 3hraA1 ARG 84 H -0.19 0.38 -0.15 -0.55 8.46 7.95 3hraA1 ARG 84 HA -0.07 0.12 0.68 -0.75 4.34 4.31 3hraA1 ARG 84 HB2 -0.03 -0.08 0.22 -0.04 1.90 1.97 3hraA1 ARG 84 HB3 -0.01 -0.11 0.11 -0.04 1.80 1.75 3hraA1 ARG 84 HG2 -0.10 0.04 -0.15 -0.04 1.67 1.42 3hraA1 ARG 84 HG3 0.05 0.01 -0.04 -0.04 1.67 1.65 3hraA1 ARG 84 HD2 0.01 -0.13 0.05 -0.04 3.22 3.10 3hraA1 ARG 84 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.08 3hraA1 THR 85 H -0.06 0.47 0.03 -0.55 8.28 8.17 3hraA1 THR 85 HA -0.03 0.07 0.05 -0.75 4.39 3.72 3hraA1 THR 85 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 3hraA1 THR 85 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 3hraA1 GLU 86 H -0.00 0.14 -0.03 -0.55 8.60 8.16 3hraA1 GLU 86 HA 0.04 0.12 0.44 -0.75 4.29 4.13 3hraA1 GLU 86 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 3hraA1 GLU 86 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 3hraA1 GLU 86 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 3hraA1 GLU 86 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3hraA1 ILE 87 H 0.01 0.10 -0.29 -0.55 8.25 7.52 3hraA1 ILE 87 HA 0.06 0.08 0.38 -0.75 4.18 3.95 3hraA1 ILE 87 HB 0.02 0.10 0.03 -0.04 1.89 2.01 3hraA1 ILE 87 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.37 3hraA1 ILE 87 HG13 -0.01 -0.09 -0.08 -0.04 1.21 0.99 3hraA1 ILE 87 HG23 0.06 0.00 -0.19 -0.04 0.93 0.77 3hraA1 ILE 87 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 3hraA1 LEU 88 H 0.03 0.54 -0.17 -0.55 8.37 8.22 3hraA1 LEU 88 HA 0.09 -0.01 0.31 -0.75 4.35 3.98 3hraA1 LEU 88 HB2 -0.03 0.03 -0.14 -0.04 1.64 1.46 3hraA1 LEU 88 HB3 0.00 0.07 0.01 -0.04 1.64 1.68 3hraA1 LEU 88 HG 0.04 0.05 -0.33 -0.04 1.64 1.35 3hraA1 LEU 88 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3hraA1 LEU 88 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.68 3hraA1 ALA 89 H 0.06 0.64 -0.12 -0.55 8.40 8.44 3hraA1 ALA 89 HA 0.06 0.05 0.40 -0.75 4.34 4.09 3hraA1 ALA 89 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 3hraA1 TYR 90 H 0.22 0.40 -0.32 -0.55 8.29 8.03 3hraA1 TYR 90 HA 0.16 0.06 0.43 -0.75 4.56 4.45 3hraA1 TYR 90 HB2 0.05 0.06 0.10 -0.04 3.06 3.23 3hraA1 TYR 90 HB3 0.06 0.05 0.06 -0.04 2.98 3.11 3hraA1 TYR 90 HD2 0.05 -0.00 -0.11 -0.04 7.15 7.04 3hraA1 TYR 90 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.65 3hraA1 MET 91 H 0.20 0.56 -0.09 -0.55 8.47 8.58 3hraA1 MET 91 HA 0.12 -0.01 0.34 -0.75 4.52 4.22 3hraA1 MET 91 HB2 0.19 0.12 0.11 -0.04 2.15 2.53 3hraA1 MET 91 HB3 0.17 -0.07 -0.09 -0.04 2.03 2.00 3hraA1 MET 91 HG2 0.15 -0.05 -0.08 -0.04 2.63 2.61 3hraA1 MET 91 HG3 0.17 0.19 -0.04 -0.04 2.56 2.84 3hraA1 MET 91 HE3 0.11 0.00 -0.27 -0.04 2.10 1.90 3hraA1 LEU 92 H 0.08 0.55 -0.19 -0.55 8.37 8.27 3hraA1 LEU 92 HA 0.01 0.04 0.43 -0.75 4.35 4.07 3hraA1 LEU 92 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3hraA1 LEU 92 HB3 0.01 0.10 0.08 -0.04 1.64 1.79 3hraA1 LEU 92 HG 0.14 0.04 -0.02 -0.04 1.64 1.75 3hraA1 LEU 92 HD13 0.06 -0.04 -0.25 -0.04 0.93 0.66 3hraA1 LEU 92 HD23 0.12 0.04 0.03 -0.04 0.89 1.03 3hraA1 LYS 93 H -0.08 0.24 -0.47 -0.55 8.42 7.56 3hraA1 LYS 93 HA -0.19 0.16 0.91 -0.75 4.32 4.44 3hraA1 LYS 93 HB2 -0.35 0.04 0.11 -0.04 1.87 1.63 3hraA1 LYS 93 HB3 -0.58 -0.07 0.03 -0.04 1.79 1.13 3hraA1 LYS 93 HG2 -0.12 -0.02 -0.01 -0.04 1.46 1.26 3hraA1 LYS 93 HG3 -0.07 0.15 -0.02 -0.04 1.46 1.48 3hraA1 LYS 93 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.54 3hraA1 LYS 93 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.50 3hraA1 LYS 93 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3hraA1 LYS 93 HE3 0.02 0.06 -0.09 -0.04 2.99 2.93 3hraA1 HIS 94 H -0.12 0.38 0.06 -0.55 8.41 8.19 3hraA1 HIS 94 HA -0.14 0.21 0.97 -0.75 4.63 4.92 3hraA1 HIS 94 HB2 -0.43 0.01 0.00 -0.04 3.26 2.81 3hraA1 HIS 94 HB3 -0.16 -0.03 0.11 -0.04 3.20 3.07 3hraA1 HIS 94 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.80 3hraA1 HIS 94 HE1 -0.29 -0.05 -0.04 -0.04 7.75 7.32 3hraA1 ALA 95 H -0.04 0.50 0.06 -0.55 8.40 8.36 3hraA1 ALA 95 HA -0.01 0.13 0.63 -0.75 4.34 4.33 3hraA1 ALA 95 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.35 3hraA1 THR 96 H -0.05 0.09 0.06 -0.55 8.28 7.84 3hraA1 THR 96 HA -0.10 0.34 0.97 -0.75 4.39 4.84 3hraA1 THR 96 HB -0.06 -0.09 0.12 -0.04 4.32 4.25 3hraA1 THR 96 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.03 3hraA1 PRO 97 HA -0.42 -0.08 0.40 -0.51 4.44 3.83 3hraA1 PRO 97 HB2 -0.45 0.04 -0.05 -0.04 2.28 1.78 3hraA1 PRO 97 HB3 -1.71 -0.07 -0.02 -0.04 2.02 0.18 3hraA1 PRO 97 HG2 -0.28 0.14 0.04 -0.04 2.03 1.89 3hraA1 PRO 97 HG3 -0.55 -0.03 -0.09 -0.04 2.03 1.32 3hraA1 PRO 97 HD2 -0.16 0.15 0.20 -0.04 3.68 3.82 3hraA1 PRO 97 HD3 -0.15 0.40 -0.03 -0.04 3.65 3.83 3hraA1 ASP 98 H -0.20 0.09 0.13 -0.55 8.40 7.87 3hraA1 ASP 98 HA -0.10 0.19 0.81 -0.75 4.63 4.77 3hraA1 ASP 98 HB2 -0.07 0.08 0.10 -0.04 2.71 2.78 3hraA1 ASP 98 HB3 -0.08 -0.03 0.25 -0.04 2.70 2.80 3hraA1 LEU 99 H -0.09 0.29 0.07 -0.55 8.37 8.09 3hraA1 LEU 99 HA -0.09 0.14 0.42 -0.75 4.35 4.07 3hraA1 LEU 99 HB2 -0.05 0.04 0.04 -0.04 1.64 1.64 3hraA1 LEU 99 HB3 -0.08 -0.04 0.13 -0.04 1.64 1.62 3hraA1 LEU 99 HG -0.08 0.11 -0.06 -0.04 1.64 1.58 3hraA1 LEU 99 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.71 3hraA1 LEU 99 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.56 3hraA1 ASN 100 H -0.10 0.02 -0.39 -0.55 8.53 7.51 3hraA1 ASN 100 HA -0.12 0.22 0.86 -0.75 4.76 4.97 3hraA1 ASN 100 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.76 3hraA1 ASN 100 HB3 -0.04 0.03 0.12 -0.04 2.79 2.85 3hraA1 ASN 100 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 3hraA1 ASN 100 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 3hraA1 LYS 101 H -0.21 0.30 -0.18 -0.55 8.42 7.77 3hraA1 LYS 101 HA -0.22 0.15 0.90 -0.75 4.32 4.39 3hraA1 LYS 101 HB2 -0.07 0.05 0.20 -0.04 1.87 2.01 3hraA1 LYS 101 HB3 -0.05 0.02 0.05 -0.04 1.79 1.78 3hraA1 LYS 101 HG2 -0.06 0.07 -0.00 -0.04 1.46 1.42 3hraA1 LYS 101 HG3 -0.08 -0.12 -0.07 -0.04 1.46 1.15 3hraA1 LYS 101 HD2 -0.03 -0.10 0.11 -0.04 1.69 1.63 3hraA1 LYS 101 HD3 -0.01 0.06 0.11 -0.04 1.68 1.79 3hraA1 LYS 101 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 3hraA1 LYS 101 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.87 3hraA1 HIS 102 H -0.07 0.21 0.17 -0.55 8.41 8.17 3hraA1 HIS 102 HA 0.05 0.19 0.94 -0.75 4.63 5.05 3hraA1 HIS 102 HB2 0.08 -0.01 -0.02 -0.04 3.26 3.27 3hraA1 HIS 102 HB3 0.13 -0.03 -0.18 -0.04 3.20 3.08 3hraA1 HIS 102 HD2 0.09 -0.01 -0.06 -0.04 6.97 6.94 3hraA1 HIS 102 HE1 -0.13 0.07 -0.05 -0.04 7.75 7.60 3hraA1 ASN 103 H 0.17 0.44 0.17 -0.55 8.53 8.77 3hraA1 ASN 103 HA 0.06 0.37 0.48 -0.75 4.76 4.91 3hraA1 ASN 103 HB2 0.04 -0.05 0.12 -0.04 2.88 2.95 3hraA1 ASN 103 HB3 0.08 0.06 0.01 -0.04 2.79 2.91 3hraA1 ASN 103 HD21 0.19 -0.10 -0.08 -0.04 7.03 7.00 3hraA1 ASN 103 HD22 0.11 0.17 -0.09 -0.04 7.74 7.89 3hraA1 ARG 104 H -0.10 0.20 0.13 -0.55 8.46 8.14 3hraA1 ARG 104 HA -0.09 0.15 0.31 -0.75 4.34 3.96 3hraA1 ARG 104 HB2 -0.26 0.02 0.10 -0.04 1.90 1.72 3hraA1 ARG 104 HB3 -0.17 0.30 0.17 -0.04 1.80 2.05 3hraA1 ARG 104 HG2 -0.69 -0.17 0.04 -0.04 1.67 0.81 3hraA1 ARG 104 HG3 -1.69 0.01 -0.24 -0.04 1.67 -0.30 3hraA1 ARG 104 HD2 -0.17 0.03 0.04 -0.04 3.22 3.08 3hraA1 ARG 104 HD3 -0.37 -0.02 -0.02 -0.04 3.22 2.77 3hraA1 TYR 105 H -0.03 -0.04 -0.43 -0.55 8.29 7.24 3hraA1 TYR 105 HA -0.05 0.31 0.86 -0.75 4.56 4.93 3hraA1 TYR 105 HB2 0.14 -0.08 -0.00 -0.04 3.06 3.08 3hraA1 TYR 105 HB3 0.15 -0.04 0.15 -0.04 2.98 3.19 3hraA1 TYR 105 HD2 0.14 0.01 -0.04 -0.04 7.15 7.22 3hraA1 TYR 105 HE2 0.12 0.04 -0.05 -0.04 6.85 6.92 3hraA1 GLY 106 H 0.07 0.59 -0.29 -0.55 8.43 8.25 3hraA1 GLY 106 HA2 0.09 0.15 0.26 -0.51 4.01 4.00 3hraA1 GLY 106 HA3 -0.02 0.07 0.46 -0.51 4.01 4.01 3hraA1 GLY 107 H 0.19 -0.10 -0.24 -0.55 8.43 7.73 3hraA1 GLY 107 HA2 0.35 0.22 0.58 -0.51 4.01 4.64 3hraA1 GLY 107 HA3 0.23 -0.01 0.22 -0.51 4.01 3.94 3hraA1 ASN 108 H 0.21 0.00 0.04 -0.55 8.53 8.24 3hraA1 ASN 108 HA 0.08 0.34 0.83 -0.75 4.76 5.26 3hraA1 ASN 108 HB2 -0.07 -0.08 0.22 -0.04 2.88 2.90 3hraA1 ASN 108 HB3 -0.43 0.20 0.04 -0.04 2.79 2.56 3hraA1 ASN 108 HD21 0.09 0.09 -0.00 -0.04 7.03 7.16 3hraA1 ASN 108 HD22 -0.19 0.09 0.05 -0.04 7.74 7.65 3hraA1 ALA 109 H 0.01 0.21 0.12 -0.55 8.40 8.19 3hraA1 ALA 109 HA -0.07 0.22 0.73 -0.75 4.34 4.46 3hraA1 ALA 109 HB3 -0.31 0.02 0.03 -0.04 1.41 1.10 3hraA1 LEU 110 H 0.01 0.04 -0.11 -0.55 8.37 7.77 3hraA1 LEU 110 HA 0.01 0.16 0.24 -0.75 4.35 4.00 3hraA1 LEU 110 HB2 0.03 0.04 -0.03 -0.04 1.64 1.63 3hraA1 LEU 110 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 3hraA1 LEU 110 HG 0.05 -0.05 -0.22 -0.04 1.64 1.37 3hraA1 LEU 110 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 3hraA1 LEU 110 HD23 0.04 0.04 -0.18 -0.04 0.89 0.75 3hraA1 ILE 111 H 0.09 0.01 -0.18 -0.55 8.25 7.62 3hraA1 ILE 111 HA 0.08 0.01 0.36 -0.75 4.18 3.87 3hraA1 ILE 111 HB 0.16 -0.01 -0.01 -0.04 1.89 1.99 3hraA1 ILE 111 HG12 0.14 -0.09 -0.16 -0.04 1.49 1.34 3hraA1 ILE 111 HG13 0.19 -0.07 -0.03 -0.04 1.21 1.25 3hraA1 ILE 111 HG23 0.14 0.02 -0.31 -0.04 0.93 0.73 3hraA1 ILE 111 HD13 0.26 0.06 -0.19 -0.04 0.88 0.96 3hraA1 PRO 112 HA 0.05 0.05 0.42 -0.51 4.44 4.45 3hraA1 PRO 112 HB2 0.03 0.12 -0.03 -0.04 2.28 2.35 3hraA1 PRO 112 HB3 0.08 0.01 0.03 -0.04 2.02 2.10 3hraA1 PRO 112 HG2 0.02 0.13 0.02 -0.04 2.03 2.16 3hraA1 PRO 112 HG3 0.09 -0.02 -0.01 -0.04 2.03 2.05 3hraA1 PRO 112 HD2 0.05 -0.01 -0.67 -0.04 3.68 3.01 3hraA1 PRO 112 HD3 0.11 -0.03 -0.05 -0.04 3.65 3.64 3hraA1 ALA 113 H 0.03 0.30 -0.37 -0.55 8.40 7.82 3hraA1 ALA 113 HA 0.14 0.17 0.46 -0.75 4.34 4.36 3hraA1 ALA 113 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 3hraA1 ALA 114 H 0.04 0.52 -0.25 -0.55 8.40 8.16 3hraA1 ALA 114 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 3hraA1 ALA 114 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 3hraA1 GLU 115 H 0.04 0.45 -0.07 -0.55 8.60 8.47 3hraA1 GLU 115 HA 0.03 0.03 0.16 -0.75 4.29 3.75 3hraA1 GLU 115 HB2 -0.01 -0.07 0.00 -0.04 2.09 1.98 3hraA1 GLU 115 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 3hraA1 GLU 115 HG2 -0.11 0.04 -0.07 -0.04 2.34 2.16 3hraA1 GLU 115 HG3 -0.09 -0.07 -0.07 -0.04 2.34 2.07 3hraA1 LYS 116 H 0.00 0.57 -0.29 -0.55 8.42 8.14 3hraA1 LYS 116 HA -0.04 0.09 0.47 -0.75 4.32 4.10 3hraA1 LYS 116 HB2 -0.03 0.19 0.14 -0.04 1.87 2.12 3hraA1 LYS 116 HB3 -0.21 -0.06 0.15 -0.04 1.79 1.63 3hraA1 LYS 116 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3hraA1 LYS 116 HG3 0.01 -0.11 -0.03 -0.04 1.46 1.29 3hraA1 LYS 116 HD2 0.04 0.06 -0.01 -0.04 1.69 1.74 3hraA1 LYS 116 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 3hraA1 LYS 116 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 3hraA1 LYS 116 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3hraA1 GLY 117 H -0.03 0.35 -0.64 -0.55 8.43 7.57 3hraA1 GLY 117 HA2 -0.38 0.01 0.23 -0.51 4.01 3.36 3hraA1 GLY 117 HA3 -0.32 0.03 0.39 -0.51 4.01 3.60 3hraA1 HIS 118 H -0.18 0.59 -0.13 -0.55 8.41 8.15 3hraA1 HIS 118 HA -0.06 0.09 0.61 -0.75 4.63 4.52 3hraA1 HIS 118 HB2 -0.05 0.10 0.20 -0.04 3.26 3.48 3hraA1 HIS 118 HB3 -0.05 -0.20 0.14 -0.04 3.20 3.05 3hraA1 HIS 118 HD2 -0.04 -0.05 -0.06 -0.04 6.97 6.77 3hraA1 HIS 118 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 3hraA1 ILE 119 H -0.04 0.46 0.13 -0.55 8.25 8.24 3hraA1 ILE 119 HA -0.03 0.05 0.16 -0.75 4.18 3.60 3hraA1 ILE 119 HB -0.10 0.09 0.03 -0.04 1.89 1.86 3hraA1 ILE 119 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 3hraA1 ILE 119 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.10 3hraA1 ILE 119 HG23 -0.05 0.02 0.02 -0.04 0.93 0.89 3hraA1 ILE 119 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.69 3hraA1 ASP 120 H 0.01 0.13 -0.12 -0.55 8.40 7.86 3hraA1 ASP 120 HA -0.00 0.11 0.48 -0.75 4.63 4.47 3hraA1 ASP 120 HB2 0.00 -0.01 0.06 -0.04 2.71 2.73 3hraA1 ASP 120 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 3hraA1 ASN 121 H 0.02 0.15 -0.29 -0.55 8.53 7.86 3hraA1 ASN 121 HA -0.01 0.04 0.44 -0.75 4.76 4.48 3hraA1 ASN 121 HB2 0.03 0.16 0.13 -0.04 2.88 3.16 3hraA1 ASN 121 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.71 3hraA1 ASN 121 HD21 -0.14 0.04 -0.06 -0.04 7.03 6.83 3hraA1 ASN 121 HD22 -0.12 0.57 0.22 -0.04 7.74 8.37 3hraA1 VAL 122 H 0.01 0.44 -0.19 -0.55 8.24 7.96 3hraA1 VAL 122 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 3hraA1 VAL 122 HB -0.01 0.13 0.07 -0.04 2.12 2.27 3hraA1 VAL 122 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.75 3hraA1 VAL 122 HG23 0.01 0.05 -0.20 -0.04 0.95 0.77 3hraA1 LYS 123 H 0.00 0.53 -0.19 -0.55 8.42 8.20 3hraA1 LYS 123 HA 0.00 0.04 0.33 -0.75 4.32 3.93 3hraA1 LYS 123 HB2 0.00 0.10 0.15 -0.04 1.87 2.08 3hraA1 LYS 123 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 3hraA1 LYS 123 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 3hraA1 LYS 123 HG3 -0.01 0.13 0.05 -0.04 1.46 1.60 3hraA1 LYS 123 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 3hraA1 LYS 123 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 3hraA1 LYS 123 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hraA1 LYS 123 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 3hraA1 LEU 124 H 0.01 0.48 -0.19 -0.55 8.37 8.12 3hraA1 LEU 124 HA 0.01 0.03 0.36 -0.75 4.35 4.00 3hraA1 LEU 124 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 3hraA1 LEU 124 HB3 0.01 0.02 -0.07 -0.04 1.64 1.57 3hraA1 LEU 124 HG 0.02 0.03 -0.08 -0.04 1.64 1.58 3hraA1 LEU 124 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 3hraA1 LEU 124 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 3hraA1 LEU 125 H 0.01 0.59 -0.20 -0.55 8.37 8.22 3hraA1 LEU 125 HA 0.04 0.03 0.31 -0.75 4.35 3.98 3hraA1 LEU 125 HB2 0.02 0.09 0.06 -0.04 1.64 1.76 3hraA1 LEU 125 HB3 0.03 -0.13 -0.05 -0.04 1.64 1.45 3hraA1 LEU 125 HG -0.00 0.12 -0.04 -0.04 1.64 1.68 3hraA1 LEU 125 HD13 -0.03 -0.06 -0.27 -0.04 0.93 0.53 3hraA1 LEU 125 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3hraA1 LEU 126 H 0.01 0.63 -0.14 -0.55 8.37 8.33 3hraA1 LEU 126 HA 0.02 -0.00 0.49 -0.75 4.35 4.10 3hraA1 LEU 126 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 3hraA1 LEU 126 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 3hraA1 LEU 126 HG 0.01 0.11 0.01 -0.04 1.64 1.74 3hraA1 LEU 126 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 3hraA1 LEU 126 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3hraA1 GLU 127 H 0.01 0.58 -0.11 -0.55 8.60 8.54 3hraA1 GLU 127 HA 0.01 0.03 0.41 -0.75 4.29 3.98 3hraA1 GLU 127 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 3hraA1 GLU 127 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 3hraA1 GLU 127 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 3hraA1 GLU 127 HG3 0.01 0.23 0.09 -0.04 2.34 2.62 3hraA1 ASP 128 H 0.01 0.54 -0.06 -0.55 8.40 8.35 3hraA1 ASP 128 HA 0.00 0.17 0.87 -0.75 4.63 4.91 3hraA1 ASP 128 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 3hraA1 ASP 128 HB3 -0.01 0.04 0.20 -0.04 2.70 2.89 3hraA1 GLY 129 H 0.02 0.30 -0.03 -0.55 8.43 8.18 3hraA1 GLY 129 HA2 0.05 0.17 0.71 -0.51 4.01 4.43 3hraA1 GLY 129 HA3 0.05 -0.00 0.39 -0.51 4.01 3.94 3hraA1 ARG 130 H 0.01 0.21 0.07 -0.55 8.46 8.20 3hraA1 ARG 130 HA 0.01 0.05 0.31 -0.75 4.34 3.95 3hraA1 ARG 130 HB2 -0.01 0.03 -0.40 -0.04 1.90 1.48 3hraA1 ARG 130 HB3 -0.02 0.10 0.28 -0.04 1.80 2.13 3hraA1 ARG 130 HG2 -0.01 -0.07 0.09 -0.04 1.67 1.64 3hraA1 ARG 130 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 3hraA1 ARG 130 HD2 -0.04 -0.07 0.00 -0.04 3.22 3.07 3hraA1 ARG 130 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3hraA1 GLU 131 H 0.03 0.04 -0.81 -0.55 8.60 7.32 3hraA1 GLU 131 HA -0.01 0.00 0.39 -0.75 4.29 3.91 3hraA1 GLU 131 HB2 0.03 0.06 -0.10 -0.04 2.09 2.03 3hraA1 GLU 131 HB3 0.02 -0.08 -0.07 -0.04 1.99 1.81 3hraA1 GLU 131 HG2 0.08 0.20 -0.08 -0.04 2.34 2.50 3hraA1 GLU 131 HG3 0.06 -0.06 -0.05 -0.04 2.34 2.26 3hraA1 ASP 132 H 0.01 0.10 0.18 -0.55 8.40 8.13 3hraA1 ASP 132 HA 0.06 0.17 0.64 -0.75 4.63 4.74 3hraA1 ASP 132 HB2 0.09 0.14 0.14 -0.04 2.71 3.05 3hraA1 ASP 132 HB3 0.18 -0.06 0.21 -0.04 2.70 2.98 3hraA1 ILE 133 H 0.05 0.32 0.16 -0.55 8.25 8.23 3hraA1 ILE 133 HA 0.06 0.02 0.33 -0.75 4.18 3.83 3hraA1 ILE 133 HB 0.03 0.14 0.09 -0.04 1.89 2.11 3hraA1 ILE 133 HG12 0.02 -0.13 -0.01 -0.04 1.49 1.33 3hraA1 ILE 133 HG13 0.03 -0.08 0.06 -0.04 1.21 1.18 3hraA1 ILE 133 HG23 0.03 0.02 -0.11 -0.04 0.93 0.84 3hraA1 ILE 133 HD13 0.00 0.05 -0.09 -0.04 0.88 0.80 3hraA1 ASP 134 H 0.09 0.06 -0.42 -0.55 8.40 7.58 3hraA1 ASP 134 HA 0.06 0.13 0.75 -0.75 4.63 4.82 3hraA1 ASP 134 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 3hraA1 ASP 134 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 3hraA1 PHE 135 H 0.23 0.37 -0.36 -0.55 8.34 8.02 3hraA1 PHE 135 HA 0.02 0.07 0.38 -0.75 4.62 4.33 3hraA1 PHE 135 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 3hraA1 PHE 135 HB3 0.04 -0.14 0.04 -0.04 3.06 2.97 3hraA1 PHE 135 HD2 0.02 -0.14 -0.08 -0.04 7.28 7.05 3hraA1 PHE 135 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.30 3hraA1 PHE 135 HZ -0.77 0.05 -0.03 -0.04 7.32 6.53 3hraA1 GLN 136 H -0.91 0.21 0.20 -0.55 8.47 7.42 3hraA1 GLN 136 HA -0.08 0.31 0.86 -0.75 4.36 4.69 3hraA1 GLN 136 HB2 -0.27 -0.02 0.05 -0.04 2.15 1.87 3hraA1 GLN 136 HB3 -0.14 -0.05 -0.14 -0.04 2.02 1.64 3hraA1 GLN 136 HG2 -0.01 0.02 -0.41 -0.04 2.40 1.95 3hraA1 GLN 136 HG3 -0.07 0.10 -0.33 -0.04 2.39 2.05 3hraA1 GLN 136 HE21 -0.01 0.06 0.04 -0.04 6.97 7.01 3hraA1 GLN 136 HE22 0.01 0.44 0.05 -0.04 7.69 8.15 3hraA1 ASN 137 H 0.00 0.38 0.11 -0.55 8.53 8.47 3hraA1 ASN 137 HA -0.11 0.49 0.67 -0.75 4.76 5.06 3hraA1 ASN 137 HB2 0.07 0.20 -0.02 -0.04 2.88 3.09 3hraA1 ASN 137 HB3 0.16 -0.11 -0.12 -0.04 2.79 2.67 3hraA1 ASN 137 HD21 0.41 0.00 -0.07 -0.04 7.03 7.34 3hraA1 ASN 137 HD22 0.26 -0.04 -0.09 -0.04 7.74 7.83 3hraA1 ASP 138 H -0.21 0.70 0.28 -0.55 8.40 8.62 3hraA1 ASP 138 HA -0.23 0.13 0.29 -0.75 4.63 4.06 3hraA1 ASP 138 HB2 -0.68 -0.00 0.12 -0.04 2.71 2.11 3hraA1 ASP 138 HB3 -0.43 0.00 0.04 -0.04 2.70 2.27 3hraA1 PHE 139 H -0.38 -0.01 -0.30 -0.55 8.34 7.10 3hraA1 PHE 139 HA -0.24 0.24 0.70 -0.75 4.62 4.56 3hraA1 PHE 139 HB2 -1.24 -0.12 -0.02 -0.04 3.15 1.73 3hraA1 PHE 139 HB3 -0.85 0.04 0.11 -0.04 3.06 2.32 3hraA1 PHE 139 HD2 -0.19 -0.01 -0.01 -0.04 7.28 7.03 3hraA1 PHE 139 HE2 -0.17 0.01 -0.01 -0.04 7.38 7.17 3hraA1 PHE 139 HZ -0.15 0.03 -0.01 -0.04 7.32 7.14 3hraA1 GLY 140 H -0.14 0.61 -0.36 -0.55 8.43 8.00 3hraA1 GLY 140 HA2 -0.07 0.17 0.24 -0.51 4.01 3.84 3hraA1 GLY 140 HA3 -0.02 0.00 0.63 -0.51 4.01 4.11 3hraA1 TYR 141 H -0.02 -0.06 -0.28 -0.55 8.29 7.38 3hraA1 TYR 141 HA 0.04 0.08 0.37 -0.75 4.56 4.30 3hraA1 TYR 141 HB2 0.09 -0.10 0.00 -0.04 3.06 3.01 3hraA1 TYR 141 HB3 0.01 0.08 -0.07 -0.04 2.98 2.96 3hraA1 TYR 141 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 3hraA1 TYR 141 HE2 -0.22 0.02 -0.06 -0.04 6.85 6.55 3hraA1 THR 142 H 0.13 0.06 0.17 -0.55 8.28 8.10 3hraA1 THR 142 HA 0.09 0.50 0.87 -0.75 4.39 5.09 3hraA1 THR 142 HB 0.06 0.02 0.18 -0.04 4.32 4.54 3hraA1 THR 142 HG23 0.05 0.12 -0.09 -0.04 1.22 1.26 3hraA1 ALA 143 H 0.08 0.36 0.12 -0.55 8.40 8.42 3hraA1 ALA 143 HA 0.05 0.08 0.43 -0.75 4.34 4.14 3hraA1 ALA 143 HB3 0.05 0.03 -0.00 -0.04 1.41 1.45 3hraA1 LEU 144 H 0.03 0.17 -0.13 -0.55 8.37 7.90 3hraA1 LEU 144 HA 0.01 0.12 0.33 -0.75 4.35 4.05 3hraA1 LEU 144 HB2 0.00 0.06 0.00 -0.04 1.64 1.67 3hraA1 LEU 144 HB3 0.02 -0.01 0.01 -0.04 1.64 1.61 3hraA1 LEU 144 HG 0.01 -0.05 -0.24 -0.04 1.64 1.32 3hraA1 LEU 144 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 3hraA1 LEU 144 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.75 3hraA1 ILE 145 H 0.01 0.06 -0.25 -0.55 8.25 7.53 3hraA1 ILE 145 HA -0.03 0.04 0.40 -0.75 4.18 3.83 3hraA1 ILE 145 HB 0.02 -0.11 0.15 -0.04 1.89 1.91 3hraA1 ILE 145 HG12 0.13 -0.02 -0.08 -0.04 1.49 1.48 3hraA1 ILE 145 HG13 0.06 -0.06 0.04 -0.04 1.21 1.21 3hraA1 ILE 145 HG23 -0.23 0.02 -0.18 -0.04 0.93 0.50 3hraA1 ILE 145 HD13 0.15 0.07 0.00 -0.04 0.88 1.07 3hraA1 GLU 146 H -0.09 0.54 -0.19 -0.55 8.60 8.31 3hraA1 GLU 146 HA -0.40 0.02 0.40 -0.75 4.29 3.56 3hraA1 GLU 146 HB2 -0.04 0.09 0.06 -0.04 2.09 2.16 3hraA1 GLU 146 HB3 -0.11 0.01 -0.04 -0.04 1.99 1.80 3hraA1 GLU 146 HG2 -0.30 -0.05 -0.07 -0.04 2.34 1.88 3hraA1 GLU 146 HG3 0.05 0.10 -0.14 -0.04 2.34 2.31 3hraA1 ALA 147 H -0.04 0.58 -0.18 -0.55 8.40 8.22 3hraA1 ALA 147 HA -0.00 0.08 0.30 -0.75 4.34 3.97 3hraA1 ALA 147 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 3hraA1 VAL 148 H -0.07 0.34 -0.39 -0.55 8.24 7.56 3hraA1 VAL 148 HA 0.02 0.06 0.65 -0.75 4.13 4.10 3hraA1 VAL 148 HB -0.01 0.00 0.17 -0.04 2.12 2.24 3hraA1 VAL 148 HG13 0.12 0.03 -0.15 -0.04 0.97 0.93 3hraA1 VAL 148 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3hraA1 GLY 149 H -0.27 0.75 0.15 -0.55 8.43 8.51 3hraA1 GLY 149 HA2 -0.20 0.08 0.20 -0.51 4.01 3.58 3hraA1 GLY 149 HA3 -0.78 -0.04 0.28 -0.51 4.01 2.96 3hraA1 LEU 150 H -0.32 0.38 -0.01 -0.55 8.37 7.89 3hraA1 LEU 150 HA -0.25 0.15 0.66 -0.75 4.35 4.14 3hraA1 LEU 150 HB2 -0.29 0.16 0.15 -0.04 1.64 1.63 3hraA1 LEU 150 HB3 -0.22 -0.02 0.07 -0.04 1.64 1.43 3hraA1 LEU 150 HG -0.28 0.03 0.01 -0.04 1.64 1.36 3hraA1 LEU 150 HD13 -0.71 0.00 -0.22 -0.04 0.93 -0.04 3hraA1 LEU 150 HD23 -0.25 -0.04 -0.03 -0.04 0.89 0.54 3hraA1 ARG 151 H -0.22 0.14 -0.42 -0.55 8.46 7.40 3hraA1 ARG 151 HA -0.28 0.23 0.84 -0.75 4.34 4.38 3hraA1 ARG 151 HB2 -0.89 0.17 0.05 -0.04 1.90 1.18 3hraA1 ARG 151 HB3 -1.21 -0.28 0.19 -0.04 1.80 0.45 3hraA1 ARG 151 HG2 -0.39 0.00 -0.16 -0.04 1.67 1.07 3hraA1 ARG 151 HG3 -0.86 0.10 0.06 -0.04 1.67 0.92 3hraA1 ARG 151 HD2 -0.24 0.17 -0.29 -0.04 3.22 2.82 3hraA1 ARG 151 HD3 -0.17 0.09 -0.05 -0.04 3.22 3.06 3hraA1 GLU 152 H -0.43 0.07 0.16 -0.55 8.60 7.85 3hraA1 GLU 152 HA -0.09 0.26 0.29 -0.75 4.29 4.00 3hraA1 GLU 152 HB2 -0.08 -0.13 0.12 -0.04 2.09 1.96 3hraA1 GLU 152 HB3 -0.08 0.03 0.15 -0.04 1.99 2.04 3hraA1 GLU 152 HG2 -0.04 0.00 0.04 -0.04 2.34 2.31 3hraA1 GLU 152 HG3 -0.05 0.10 -0.03 -0.04 2.34 2.32 3hraA1 GLY 153 H -0.41 0.13 -0.13 -0.55 8.43 7.47 3hraA1 GLY 153 HA2 -0.45 0.04 0.30 -0.51 4.01 3.39 3hraA1 GLY 153 HA3 -1.40 0.13 0.35 -0.51 4.01 2.58 3hraA1 ASN 154 H -0.05 -0.05 -0.27 -0.55 8.53 7.61 3hraA1 ASN 154 HA -0.07 0.25 0.43 -0.75 4.76 4.61 3hraA1 ASN 154 HB2 -0.02 -0.08 0.20 -0.04 2.88 2.95 3hraA1 ASN 154 HB3 -0.04 0.19 0.04 -0.04 2.79 2.94 3hraA1 ASN 154 HD21 0.09 0.06 0.03 -0.04 7.03 7.17 3hraA1 ASN 154 HD22 0.02 0.12 0.04 -0.04 7.74 7.87 3hraA1 GLN 155 H -0.03 0.22 0.17 -0.55 8.47 8.28 3hraA1 GLN 155 HA -0.03 0.11 0.35 -0.75 4.36 4.04 3hraA1 GLN 155 HB2 -0.02 0.06 0.16 -0.04 2.15 2.30 3hraA1 GLN 155 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 3hraA1 GLN 155 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.38 3hraA1 GLN 155 HG3 -0.04 -0.02 -0.18 -0.04 2.39 2.12 3hraA1 GLN 155 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 3hraA1 GLN 155 HE22 -0.02 -0.08 0.05 -0.04 7.69 7.60 3hraA1 LEU 156 H -0.07 0.10 -0.16 -0.55 8.37 7.69 3hraA1 LEU 156 HA -0.15 0.11 0.42 -0.75 4.35 3.97 3hraA1 LEU 156 HB2 -0.16 0.03 0.12 -0.04 1.64 1.59 3hraA1 LEU 156 HB3 -0.29 -0.05 0.10 -0.04 1.64 1.35 3hraA1 LEU 156 HG -0.71 -0.00 -0.14 -0.04 1.64 0.76 3hraA1 LEU 156 HD13 -0.19 0.02 0.11 -0.04 0.93 0.83 3hraA1 LEU 156 HD23 -0.29 0.05 0.08 -0.04 0.89 0.68 3hraA1 TYR 157 H -0.02 0.07 -0.26 -0.55 8.29 7.54 3hraA1 TYR 157 HA -0.06 0.09 0.45 -0.75 4.56 4.28 3hraA1 TYR 157 HB2 -0.12 -0.12 0.06 -0.04 3.06 2.84 3hraA1 TYR 157 HB3 -0.08 0.22 0.06 -0.04 2.98 3.14 3hraA1 TYR 157 HD2 -0.09 -0.10 0.06 -0.04 7.15 6.99 3hraA1 TYR 157 HE2 -0.09 0.13 0.02 -0.04 6.85 6.88 3hraA1 GLN 158 H 0.01 0.56 -0.20 -0.55 8.47 8.29 3hraA1 GLN 158 HA 0.02 0.01 0.39 -0.75 4.36 4.03 3hraA1 GLN 158 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 3hraA1 GLN 158 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.92 3hraA1 GLN 158 HG2 0.00 -0.11 -0.14 -0.04 2.40 2.11 3hraA1 GLN 158 HG3 -0.02 0.16 -0.16 -0.04 2.39 2.33 3hraA1 GLN 158 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 3hraA1 GLN 158 HE22 -0.05 0.51 0.06 -0.04 7.69 8.17 3hraA1 ASP 159 H -0.05 0.55 -0.24 -0.55 8.40 8.12 3hraA1 ASP 159 HA -0.02 0.02 0.37 -0.75 4.63 4.26 3hraA1 ASP 159 HB2 -0.08 0.14 0.19 -0.04 2.71 2.92 3hraA1 ASP 159 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.57 3hraA1 ILE 160 H -0.07 0.42 -0.16 -0.55 8.25 7.89 3hraA1 ILE 160 HA -0.04 0.01 0.47 -0.75 4.18 3.86 3hraA1 ILE 160 HB -0.03 0.08 0.15 -0.04 1.89 2.04 3hraA1 ILE 160 HG12 -0.08 -0.09 -0.05 -0.04 1.49 1.23 3hraA1 ILE 160 HG13 -0.15 0.06 0.02 -0.04 1.21 1.10 3hraA1 ILE 160 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 3hraA1 ILE 160 HD13 -0.31 0.02 -0.09 -0.04 0.88 0.46 3hraA1 VAL 161 H 0.01 0.70 -0.12 -0.55 8.24 8.28 3hraA1 VAL 161 HA -0.01 -0.05 0.39 -0.75 4.13 3.71 3hraA1 VAL 161 HB 0.02 0.13 0.15 -0.04 2.12 2.38 3hraA1 VAL 161 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 3hraA1 VAL 161 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 3hraA1 LYS 162 H -0.00 0.55 -0.18 -0.55 8.42 8.23 3hraA1 LYS 162 HA -0.02 0.03 0.39 -0.75 4.32 3.96 3hraA1 LYS 162 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 3hraA1 LYS 162 HB3 0.01 0.08 0.12 -0.04 1.79 1.96 3hraA1 LYS 162 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.40 3hraA1 LYS 162 HG3 0.05 -0.01 -0.23 -0.04 1.46 1.23 3hraA1 LYS 162 HD2 0.20 -0.02 0.03 -0.04 1.69 1.85 3hraA1 LYS 162 HD3 0.12 -0.00 -0.00 -0.04 1.68 1.75 3hraA1 LYS 162 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 3hraA1 LYS 162 HE3 0.14 -0.00 -0.03 -0.04 2.99 3.05 3hraA1 LEU 163 H -0.02 0.58 -0.12 -0.55 8.37 8.26 3hraA1 LEU 163 HA -0.01 0.03 0.40 -0.75 4.35 4.01 3hraA1 LEU 163 HB2 -0.02 0.21 0.18 -0.04 1.64 1.97 3hraA1 LEU 163 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 3hraA1 LEU 163 HG -0.01 -0.01 -0.00 -0.04 1.64 1.57 3hraA1 LEU 163 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3hraA1 LEU 163 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 3hraA1 LEU 164 H -0.04 0.57 -0.20 -0.55 8.37 8.16 3hraA1 LEU 164 HA -0.03 0.04 0.37 -0.75 4.35 3.97 3hraA1 LEU 164 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 3hraA1 LEU 164 HB3 -0.03 -0.12 -0.05 -0.04 1.64 1.40 3hraA1 LEU 164 HG -0.01 0.16 -0.01 -0.04 1.64 1.74 3hraA1 LEU 164 HD13 0.01 -0.05 -0.23 -0.04 0.93 0.62 3hraA1 LEU 164 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3hraA1 MET 165 H -0.16 0.63 -0.08 -0.55 8.47 8.31 3hraA1 MET 165 HA -0.26 -0.01 0.49 -0.75 4.52 3.99 3hraA1 MET 165 HB2 -0.68 0.11 0.09 -0.04 2.15 1.63 3hraA1 MET 165 HB3 -1.60 -0.02 0.02 -0.04 2.03 0.39 3hraA1 MET 165 HG2 -0.22 0.24 0.04 -0.04 2.63 2.65 3hraA1 MET 165 HG3 -0.39 0.00 -0.09 -0.04 2.56 2.05 3hraA1 MET 165 HE3 -0.18 -0.00 0.00 -0.04 2.10 1.88 3hraA1 GLU 166 H -0.10 0.60 -0.21 -0.55 8.60 8.34 3hraA1 GLU 166 HA 0.07 0.04 0.47 -0.75 4.29 4.11 3hraA1 GLU 166 HB2 0.01 0.10 0.13 -0.04 2.09 2.28 3hraA1 GLU 166 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 3hraA1 GLU 166 HG2 0.11 0.06 0.02 -0.04 2.34 2.50 3hraA1 GLU 166 HG3 0.07 -0.07 -0.02 -0.04 2.34 2.27 3hraA1 ASN 167 H -0.04 0.25 -0.65 -0.55 8.53 7.54 3hraA1 ASN 167 HA 0.01 0.19 0.87 -0.75 4.76 5.07 3hraA1 ASN 167 HB2 -0.01 0.04 0.12 -0.04 2.88 2.99 3hraA1 ASN 167 HB3 0.00 -0.07 0.18 -0.04 2.79 2.86 3hraA1 ASN 167 HD21 0.00 -0.09 -0.08 -0.04 7.03 6.82 3hraA1 ASN 167 HD22 -0.01 0.54 0.01 -0.04 7.74 8.25 3hraA1 GLY 168 H -0.03 0.42 -0.33 -0.55 8.43 7.94 3hraA1 GLY 168 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 3hraA1 GLY 168 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 3hraA1 ALA 169 H -0.05 0.47 -0.04 -0.55 8.40 8.23 3hraA1 ALA 169 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 3hraA1 ALA 169 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.17 3hraA1 ASP 170 H 0.02 0.10 0.12 -0.55 8.40 8.08 3hraA1 ASP 170 HA 0.01 0.16 0.69 -0.75 4.63 4.74 3hraA1 ASP 170 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 3hraA1 ASP 170 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 3hraA1 GLN 171 H 0.01 0.31 0.13 -0.55 8.47 8.38 3hraA1 GLN 171 HA 0.02 0.08 0.57 -0.75 4.36 4.28 3hraA1 GLN 171 HB2 0.02 -0.12 0.11 -0.04 2.15 2.12 3hraA1 GLN 171 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 3hraA1 GLN 171 HG2 0.04 0.02 -0.00 -0.04 2.40 2.41 3hraA1 GLN 171 HG3 0.03 0.02 -0.27 -0.04 2.39 2.14 3hraA1 GLN 171 HE21 0.11 0.58 0.07 -0.04 6.97 7.69 3hraA1 GLN 171 HE22 0.10 -0.22 -0.21 -0.04 7.69 7.32 3hraA1 SER 172 H 0.02 0.08 -0.27 -0.55 8.46 7.75 3hraA1 SER 172 HA 0.02 0.11 0.52 -0.75 4.49 4.39 3hraA1 SER 172 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 3hraA1 SER 172 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 3hraA1 ILE 173 H 0.03 0.11 -0.38 -0.55 8.25 7.45 3hraA1 ILE 173 HA 0.02 0.05 0.36 -0.75 4.18 3.85 3hraA1 ILE 173 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 3hraA1 ILE 173 HG12 0.02 0.04 0.02 -0.04 1.49 1.52 3hraA1 ILE 173 HG13 0.02 -0.13 0.02 -0.04 1.21 1.08 3hraA1 ILE 173 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 3hraA1 ILE 173 HD13 0.02 0.03 0.08 -0.04 0.88 0.97 3hraA1 LYS 174 H 0.02 0.14 0.17 -0.55 8.42 8.20 3hraA1 LYS 174 HA 0.05 0.21 0.65 -0.75 4.32 4.48 3hraA1 LYS 174 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 3hraA1 LYS 174 HB3 0.02 -0.07 -0.16 -0.04 1.79 1.54 3hraA1 LYS 174 HG2 0.01 -0.05 -0.36 -0.04 1.46 1.01 3hraA1 LYS 174 HG3 0.01 0.12 -0.14 -0.04 1.46 1.41 3hraA1 LYS 174 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 3hraA1 LYS 174 HD3 -0.00 0.05 -0.02 -0.04 1.68 1.66 3hraA1 LYS 174 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3hraA1 LYS 174 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 3hraA1 ASP 175 H 0.13 0.46 0.20 -0.55 8.40 8.65 3hraA1 ASP 175 HA 0.08 0.31 0.71 -0.75 4.63 4.98 3hraA1 ASP 175 HB2 0.18 0.10 0.08 -0.04 2.71 3.03 3hraA1 ASP 175 HB3 0.35 -0.01 -0.09 -0.04 2.70 2.91 3hraA1 ASN 176 H 0.02 0.56 0.28 -0.55 8.53 8.85 3hraA1 ASN 176 HA 0.00 0.13 0.34 -0.75 4.76 4.48 3hraA1 ASN 176 HB2 -0.00 0.03 0.10 -0.04 2.88 2.96 3hraA1 ASN 176 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 3hraA1 ASN 176 HD21 -0.10 0.14 -0.10 -0.04 7.03 6.93 3hraA1 ASN 176 HD22 -0.06 -0.03 0.08 -0.04 7.74 7.68 3hraA1 SER 177 H 0.09 -0.01 -0.29 -0.55 8.46 7.70 3hraA1 SER 177 HA 0.03 0.23 0.78 -0.75 4.49 4.77 3hraA1 SER 177 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 3hraA1 SER 177 HB3 0.09 0.00 0.03 -0.04 3.93 4.01 3hraA1 GLY 178 H 0.04 0.48 -0.42 -0.55 8.43 7.98 3hraA1 GLY 178 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 3hraA1 GLY 178 HA3 -0.01 0.13 0.48 -0.51 4.01 4.10 3hraA1 ARG 179 H 0.03 -0.05 -0.16 -0.55 8.46 7.72 3hraA1 ARG 179 HA -0.11 0.22 0.84 -0.75 4.34 4.54 3hraA1 ARG 179 HB2 -0.20 -0.09 -0.03 -0.04 1.90 1.54 3hraA1 ARG 179 HB3 -0.70 0.04 -0.05 -0.04 1.80 1.05 3hraA1 ARG 179 HG2 -0.24 0.03 -0.09 -0.04 1.67 1.33 3hraA1 ARG 179 HG3 -0.14 0.11 -0.29 -0.04 1.67 1.30 3hraA1 ARG 179 HD2 -0.80 -0.02 -0.12 -0.04 3.22 2.24 3hraA1 ARG 179 HD3 -0.24 0.05 -0.08 -0.04 3.22 2.90 3hraA1 THR 180 H -0.08 0.11 0.18 -0.55 8.28 7.94 3hraA1 THR 180 HA 0.07 0.42 0.95 -0.75 4.39 5.07 3hraA1 THR 180 HB 0.03 0.17 0.18 -0.04 4.32 4.67 3hraA1 THR 180 HG23 0.01 0.07 -0.20 -0.04 1.22 1.05 3hraA1 ALA 181 H 0.08 0.35 0.16 -0.55 8.40 8.44 3hraA1 ALA 181 HA 0.18 0.06 0.46 -0.75 4.34 4.29 3hraA1 ALA 181 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 3hraA1 MET 182 H 0.04 0.21 -0.12 -0.55 8.47 8.05 3hraA1 MET 182 HA 0.04 0.07 0.38 -0.75 4.52 4.26 3hraA1 MET 182 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 3hraA1 MET 182 HB3 0.01 -0.01 -0.01 -0.04 2.03 1.98 3hraA1 MET 182 HG2 0.01 -0.01 -0.13 -0.04 2.63 2.46 3hraA1 MET 182 HG3 0.03 0.01 0.00 -0.04 2.56 2.55 3hraA1 MET 182 HE3 0.04 0.00 -0.13 -0.04 2.10 1.98 3hraA1 ASP 183 H -0.03 0.04 -0.33 -0.55 8.40 7.53 3hraA1 ASP 183 HA -0.08 0.08 0.40 -0.75 4.63 4.28 3hraA1 ASP 183 HB2 -0.23 0.14 0.18 -0.04 2.71 2.76 3hraA1 ASP 183 HB3 -0.25 0.06 -0.01 -0.04 2.70 2.46 3hraA1 TYR 184 H 0.01 0.40 -0.17 -0.55 8.29 7.97 3hraA1 TYR 184 HA -0.09 0.06 0.36 -0.75 4.56 4.14 3hraA1 TYR 184 HB2 -0.05 0.03 0.09 -0.04 3.06 3.09 3hraA1 TYR 184 HB3 -0.10 0.06 -0.10 -0.04 2.98 2.80 3hraA1 TYR 184 HD2 -0.07 0.04 -0.10 -0.04 7.15 6.98 3hraA1 TYR 184 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 3hraA1 ALA 185 H 0.08 0.53 -0.11 -0.55 8.40 8.35 3hraA1 ALA 185 HA -0.01 0.05 0.37 -0.75 4.34 3.99 3hraA1 ALA 185 HB3 0.09 0.02 0.02 -0.04 1.41 1.50 3hraA1 ASN 186 H -0.01 0.56 -0.20 -0.55 8.53 8.32 3hraA1 ASN 186 HA -0.02 -0.01 0.43 -0.75 4.76 4.41 3hraA1 ASN 186 HB2 -0.01 0.03 0.09 -0.04 2.88 2.94 3hraA1 ASN 186 HB3 -0.04 0.10 0.12 -0.04 2.79 2.93 3hraA1 ASN 186 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3hraA1 ASN 186 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 3hraA1 GLN 187 H -0.08 0.55 -0.09 -0.55 8.47 8.31 3hraA1 GLN 187 HA -0.07 0.01 0.42 -0.75 4.36 3.97 3hraA1 GLN 187 HB2 -0.08 0.08 0.16 -0.04 2.15 2.26 3hraA1 GLN 187 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.88 3hraA1 GLN 187 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.27 3hraA1 GLN 187 HG3 -0.10 0.08 0.09 -0.04 2.39 2.42 3hraA1 GLN 187 HE21 -0.24 -0.05 -0.09 -0.04 6.97 6.56 3hraA1 GLN 187 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.45 3hraA1 LYS 188 H -0.22 0.39 -0.31 -0.55 8.42 7.73 3hraA1 LYS 188 HA -0.22 0.11 0.48 -0.75 4.32 3.93 3hraA1 LYS 188 HB2 -1.14 -0.03 0.05 -0.04 1.87 0.71 3hraA1 LYS 188 HB3 -0.99 -0.03 0.08 -0.04 1.79 0.82 3hraA1 LYS 188 HG2 -0.20 -0.05 -0.06 -0.04 1.46 1.11 3hraA1 LYS 188 HG3 -0.20 0.20 0.07 -0.04 1.46 1.49 3hraA1 LYS 188 HD2 -0.33 0.01 -0.04 -0.04 1.69 1.29 3hraA1 LYS 188 HD3 -0.24 -0.01 0.00 -0.04 1.68 1.40 3hraA1 LYS 188 HE2 -0.01 -0.19 0.06 -0.04 2.99 2.82 3hraA1 LYS 188 HE3 -0.10 0.36 0.12 -0.04 2.99 3.33 3hraA1 GLY 189 H -0.13 0.31 -0.42 -0.55 8.43 7.64 3hraA1 GLY 189 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 3hraA1 GLY 189 HA3 -0.01 0.06 0.51 -0.51 4.01 4.07 3hraA1 TYR 190 H -0.05 0.57 -0.03 -0.55 8.29 8.23 3hraA1 TYR 190 HA 0.00 0.14 0.60 -0.75 4.56 4.55 3hraA1 TYR 190 HB2 0.01 -0.03 0.22 -0.04 3.06 3.22 3hraA1 TYR 190 HB3 0.01 -0.15 0.16 -0.04 2.98 2.95 3hraA1 TYR 190 HD2 -0.02 -0.03 -0.18 -0.04 7.15 6.88 3hraA1 TYR 190 HE2 -0.06 0.17 -0.04 -0.04 6.85 6.88 3hraA1 THR 191 H 0.11 0.49 0.14 -0.55 8.28 8.48 3hraA1 THR 191 HA 0.06 0.06 0.17 -0.75 4.39 3.92 3hraA1 THR 191 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 3hraA1 THR 191 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 3hraA1 GLU 192 H 0.05 0.16 -0.08 -0.55 8.60 8.18 3hraA1 GLU 192 HA 0.03 0.10 0.43 -0.75 4.29 4.10 3hraA1 GLU 192 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 3hraA1 GLU 192 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 3hraA1 GLU 192 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3hraA1 GLU 192 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 3hraA1 ILE 193 H 0.06 0.15 -0.19 -0.55 8.25 7.73 3hraA1 ILE 193 HA 0.06 0.05 0.55 -0.75 4.18 4.08 3hraA1 ILE 193 HB 0.14 0.13 0.11 -0.04 1.89 2.23 3hraA1 ILE 193 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 3hraA1 ILE 193 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.15 3hraA1 ILE 193 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.83 3hraA1 ILE 193 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 3hraA1 SER 194 H 0.08 0.58 -0.14 -0.55 8.46 8.44 3hraA1 SER 194 HA 0.06 -0.02 0.32 -0.75 4.49 4.09 3hraA1 SER 194 HB2 0.05 0.12 0.04 -0.04 3.95 4.11 3hraA1 SER 194 HB3 0.03 -0.01 -0.07 -0.04 3.93 3.85 3hraA1 LYS 195 H 0.05 0.48 -0.22 -0.55 8.42 8.17 3hraA1 LYS 195 HA 0.03 0.04 0.39 -0.75 4.32 4.03 3hraA1 LYS 195 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 3hraA1 LYS 195 HB3 0.03 0.08 0.14 -0.04 1.79 2.01 3hraA1 LYS 195 HG2 0.02 0.01 -0.20 -0.04 1.46 1.26 3hraA1 LYS 195 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 3hraA1 LYS 195 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3hraA1 LYS 195 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3hraA1 LYS 195 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 3hraA1 LYS 195 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3hraA1 ILE 196 H 0.06 0.44 -0.15 -0.55 8.25 8.06 3hraA1 ILE 196 HA 0.11 0.02 0.40 -0.75 4.18 3.96 3hraA1 ILE 196 HB 0.08 0.09 0.18 -0.04 1.89 2.20 3hraA1 ILE 196 HG12 0.07 -0.04 0.02 -0.04 1.49 1.50 3hraA1 ILE 196 HG13 0.05 0.23 0.13 -0.04 1.21 1.58 3hraA1 ILE 196 HG23 0.15 -0.02 -0.16 -0.04 0.93 0.85 3hraA1 ILE 196 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.79 3hraA1 LEU 197 H 0.09 0.62 -0.14 -0.55 8.37 8.39 3hraA1 LEU 197 HA 0.15 -0.02 0.31 -0.75 4.35 4.04 3hraA1 LEU 197 HB2 0.07 0.11 0.09 -0.04 1.64 1.86 3hraA1 LEU 197 HB3 0.07 -0.07 -0.02 -0.04 1.64 1.58 3hraA1 LEU 197 HG 0.06 0.16 -0.01 -0.04 1.64 1.81 3hraA1 LEU 197 HD13 0.05 -0.05 -0.23 -0.04 0.93 0.66 3hraA1 LEU 197 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 3hraA1 ALA 198 H 0.07 0.50 -0.24 -0.55 8.40 8.18 3hraA1 ALA 198 HA 0.05 0.00 0.41 -0.75 4.34 4.05 3hraA1 ALA 198 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3hraA1 GLN 199 H 0.07 0.37 -0.50 -0.55 8.47 7.87 3hraA1 GLN 199 HA -0.07 0.06 0.59 -0.75 4.36 4.18 3hraA1 GLN 199 HB2 -0.11 0.18 0.12 -0.04 2.15 2.30 3hraA1 GLN 199 HB3 -0.28 -0.10 0.10 -0.04 2.02 1.71 3hraA1 GLN 199 HG2 -0.06 -0.07 0.00 -0.04 2.40 2.23 3hraA1 GLN 199 HG3 -0.02 0.11 -0.02 -0.04 2.39 2.42 3hraA1 GLN 199 HE21 -0.00 -0.08 -0.07 -0.04 6.97 6.78 3hraA1 GLN 199 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.57 3hraA1 TYR 200 H 0.18 0.44 -0.26 -0.55 8.29 8.09 3hraA1 TYR 200 HA 0.01 0.15 0.90 -0.75 4.56 4.87 3hraA1 TYR 200 HB2 0.02 0.04 0.04 -0.04 3.06 3.11 3hraA1 TYR 200 HB3 0.01 -0.10 0.06 -0.04 2.98 2.92 3hraA1 TYR 200 HD2 0.01 0.11 -0.00 -0.04 7.15 7.23 3hraA1 TYR 200 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 3hraA1 ASN 201 H 0.13 0.15 0.05 -0.55 8.53 8.31 3hraA1 ASN 201 HA 0.06 0.24 0.62 -0.75 4.76 4.92 3hraA1 ASN 201 HB2 0.06 0.01 0.10 -0.04 2.88 3.00 3hraA1 ASN 201 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 3hraA1 ASN 201 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 3hraA1 ASN 201 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73