============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 2 0.900 5.121 15.205 15.366 -99.200 -91.000 HIS 3 0.900 10.189 12.232 11.551 -99.200 -91.000 HIS 4 0.900 8.035 13.034 3.857 -99.200 -91.000 HIS 5 0.900 14.729 11.740 6.626 -99.200 -91.000 HIS 6 0.900 15.168 7.399 2.766 -99.200 -91.000 HIS 7 0.900 17.785 5.900 8.401 -99.200 -91.000 PHE 15 1.000 8.393 0.180 6.035 -99.200 -91.000 PHE 31 1.000 4.523 -5.394 -12.262 -99.200 -91.000 HIS 33 0.900 -3.084 -11.458 -6.931 -99.200 -91.000 PHE 38 1.000 8.292 -14.582 -3.265 -99.200 -91.000 TYR 42 0.840 10.427 -16.488 1.693 -99.200 -91.000 TYR 43 0.840 6.450 -10.561 8.158 -99.200 -91.000 PHE 46 1.000 11.029 -17.764 6.219 -99.200 -91.000 TYR 56 0.840 14.938 0.201 14.731 -99.200 -91.000 PHE 60 1.000 7.318 -2.002 10.854 -99.200 -91.000 TYR 63 0.840 7.247 6.915 12.036 -99.200 -91.000 HIS 70 0.900 -3.653 9.360 8.808 -99.200 -91.000 PHE 82 1.000 -7.685 1.899 -16.302 -99.200 -91.000 PHE 87 1.000 -0.432 2.060 0.488 -99.200 -91.000 HIS 89 0.900 -3.521 -7.939 -3.187 -99.200 -91.000 HIS 94 0.900 -7.573 -12.033 -1.187 -99.200 -91.000 PHE 109 1.000 -20.445 9.098 -13.209 -99.200 -91.000 PHE 112 1.000 -5.566 5.750 -13.659 -99.200 -91.000 PHE 115 1.000 -12.121 8.507 -7.085 -99.200 -91.000 PHE 119 1.000 -5.035 7.932 -2.582 -99.200 -91.000 TYR 122 0.840 -1.094 16.152 -2.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0sA1 GLY 1 HA2 -0.13 -0.15 0.22 -0.51 4.01 3.44 2k0sA1 GLY 1 HA3 0.02 -0.00 0.15 -0.51 4.01 3.67 2k0sA1 HIS 2 H -0.18 0.01 0.07 -0.55 8.41 7.77 2k0sA1 HIS 2 HA 0.07 0.11 0.40 -0.75 4.63 4.45 2k0sA1 HIS 2 HB3 0.04 0.22 0.03 -0.04 3.20 3.45 2k0sA1 HIS 2 HD2 0.02 0.09 -0.17 -0.04 6.97 6.86 2k0sA1 HIS 2 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 2k0sA1 HIS 2 HB2 0.06 -0.04 0.20 -0.04 3.26 3.44 2k0sA1 HIS 3 H 0.19 0.14 0.17 -0.55 8.41 8.36 2k0sA1 HIS 3 HA 0.19 0.24 0.82 -0.75 4.63 5.13 2k0sA1 HIS 3 HB3 0.28 0.01 -0.04 -0.04 3.20 3.41 2k0sA1 HIS 3 HD2 0.16 0.09 0.03 -0.04 6.97 7.21 2k0sA1 HIS 3 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.62 2k0sA1 HIS 3 HB2 0.13 -0.03 -0.14 -0.04 3.26 3.19 2k0sA1 HIS 4 H -0.47 0.16 0.02 -0.55 8.41 7.58 2k0sA1 HIS 4 HA 0.10 0.03 0.48 -0.75 4.63 4.48 2k0sA1 HIS 4 HB3 0.00 -0.04 -0.02 -0.04 3.20 3.10 2k0sA1 HIS 4 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.82 2k0sA1 HIS 4 HE1 0.04 0.09 0.03 -0.04 7.75 7.86 2k0sA1 HIS 4 HB2 0.04 0.21 -0.04 -0.04 3.26 3.43 2k0sA1 HIS 5 H -0.09 0.28 0.17 -0.55 8.41 8.22 2k0sA1 HIS 5 HA -0.15 0.11 0.41 -0.75 4.63 4.25 2k0sA1 HIS 5 HB3 0.01 -0.01 -0.12 -0.04 3.20 3.03 2k0sA1 HIS 5 HD2 -0.03 0.17 0.20 -0.04 6.97 7.27 2k0sA1 HIS 5 HE1 -0.06 -0.02 0.07 -0.04 7.75 7.70 2k0sA1 HIS 5 HB2 -0.07 -0.05 -0.46 -0.04 3.26 2.65 2k0sA1 HIS 6 H -0.33 0.20 0.19 -0.55 8.41 7.93 2k0sA1 HIS 6 HA 0.06 0.18 0.99 -0.75 4.63 5.11 2k0sA1 HIS 6 HB3 -0.07 0.06 -0.02 -0.04 3.20 3.12 2k0sA1 HIS 6 HD2 -0.22 0.02 0.04 -0.04 6.97 6.78 2k0sA1 HIS 6 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2k0sA1 HIS 6 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 2k0sA1 HIS 7 H 0.25 0.31 0.23 -0.55 8.41 8.65 2k0sA1 HIS 7 HA 0.09 0.09 0.38 -0.75 4.63 4.43 2k0sA1 HIS 7 HB3 0.08 -0.06 -0.02 -0.04 3.20 3.16 2k0sA1 HIS 7 HD2 0.08 -0.12 0.08 -0.04 6.97 6.97 2k0sA1 HIS 7 HE1 0.02 0.02 0.05 -0.04 7.75 7.79 2k0sA1 HIS 7 HB2 0.06 0.07 -0.53 -0.04 3.26 2.82 2k0sA1 LEU 8 H 0.14 0.09 0.11 -0.55 8.37 8.17 2k0sA1 LEU 8 HA -0.02 -0.06 0.38 -0.75 4.35 3.90 2k0sA1 LEU 8 HB3 0.09 0.29 0.09 -0.04 1.64 2.07 2k0sA1 LEU 8 HG -0.30 -0.29 0.12 -0.04 1.64 1.13 2k0sA1 LEU 8 HD13 -0.52 0.02 -0.02 -0.04 0.93 0.36 2k0sA1 LEU 8 HD23 -0.19 0.05 -0.04 -0.04 0.89 0.67 2k0sA1 LEU 8 HB2 0.05 0.01 -0.19 -0.04 1.64 1.47 2k0sA1 GLU 9 H -0.10 -0.10 0.03 -0.55 8.60 7.89 2k0sA1 GLU 9 HA 0.01 0.19 0.35 -0.75 4.29 4.09 2k0sA1 GLU 9 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.93 2k0sA1 GLU 9 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.26 2k0sA1 GLU 9 HB2 -0.03 -0.07 -0.38 -0.04 2.09 1.57 2k0sA1 GLU 9 HG2 0.00 0.21 0.26 -0.04 2.34 2.77 2k0sA1 ASP 10 H -0.04 0.20 0.08 -0.55 8.40 8.09 2k0sA1 ASP 10 HA -0.02 0.13 0.32 -0.75 4.63 4.30 2k0sA1 ASP 10 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 2k0sA1 ASP 10 HB2 -0.01 0.09 0.08 -0.04 2.71 2.82 2k0sA1 ALA 11 H -0.14 -0.16 -0.38 -0.55 8.40 7.18 2k0sA1 ALA 11 HA -0.12 0.12 0.45 -0.75 4.34 4.04 2k0sA1 ALA 11 HB3 -0.39 -0.02 0.05 -0.04 1.41 1.01 2k0sA1 ASP 12 H -0.18 0.00 -0.20 -0.55 8.40 7.48 2k0sA1 ASP 12 HA -0.14 0.23 0.91 -0.75 4.63 4.88 2k0sA1 ASP 12 HB3 -0.35 -0.06 0.06 -0.04 2.70 2.31 2k0sA1 ASP 12 HB2 -0.34 0.01 0.14 -0.04 2.71 2.49 2k0sA1 ALA 13 H -0.03 0.30 -0.09 -0.55 8.40 8.04 2k0sA1 ALA 13 HA -0.02 0.12 0.39 -0.75 4.34 4.08 2k0sA1 ALA 13 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2k0sA1 GLU 14 H -0.08 0.16 -0.06 -0.55 8.60 8.08 2k0sA1 GLU 14 HA -0.08 0.08 0.34 -0.75 4.29 3.87 2k0sA1 GLU 14 HB3 -0.46 0.08 0.08 -0.04 1.99 1.65 2k0sA1 GLU 14 HG3 -0.20 -0.27 -0.05 -0.04 2.34 1.78 2k0sA1 GLU 14 HB2 -0.36 0.07 -0.01 -0.04 2.09 1.75 2k0sA1 GLU 14 HG2 -1.21 0.11 -0.05 -0.04 2.34 1.16 2k0sA1 PHE 15 H 0.08 0.06 -0.54 -0.55 8.34 7.39 2k0sA1 PHE 15 HA 0.06 0.07 0.35 -0.75 4.62 4.34 2k0sA1 PHE 15 HB3 -0.02 0.21 0.13 -0.04 3.06 3.34 2k0sA1 PHE 15 HD2 0.11 0.01 -0.01 -0.04 7.28 7.34 2k0sA1 PHE 15 HE2 0.09 0.06 -0.01 -0.04 7.38 7.49 2k0sA1 PHE 15 HZ 0.08 0.04 -0.01 -0.04 7.32 7.38 2k0sA1 PHE 15 HB2 0.33 -0.02 0.05 -0.04 3.15 3.47 2k0sA1 ASP 16 H 0.02 0.41 -0.04 -0.55 8.40 8.25 2k0sA1 ASP 16 HA -0.48 0.04 0.41 -0.75 4.63 3.85 2k0sA1 ASP 16 HB3 -0.06 0.10 0.15 -0.04 2.70 2.84 2k0sA1 ASP 16 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 2k0sA1 ILE 17 H -0.09 0.47 -0.38 -0.55 8.25 7.70 2k0sA1 ILE 17 HA -0.09 0.02 0.41 -0.75 4.18 3.77 2k0sA1 ILE 17 HB -0.06 0.16 0.19 -0.04 1.89 2.15 2k0sA1 ILE 17 HG13 -0.05 0.19 -0.05 -0.04 1.21 1.27 2k0sA1 ILE 17 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2k0sA1 ILE 17 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.66 2k0sA1 ILE 17 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.36 2k0sA1 VAL 18 H -0.09 0.64 0.04 -0.55 8.24 8.28 2k0sA1 VAL 18 HA -0.09 -0.04 0.37 -0.75 4.13 3.63 2k0sA1 VAL 18 HB -0.10 -0.05 -0.01 -0.04 2.12 1.93 2k0sA1 VAL 18 HG13 -0.03 0.00 0.01 -0.04 0.97 0.91 2k0sA1 VAL 18 HG23 -0.04 0.07 0.09 -0.04 0.95 1.03 2k0sA1 ILE 19 H -0.27 0.56 -0.28 -0.55 8.25 7.71 2k0sA1 ILE 19 HA -0.16 0.01 0.38 -0.75 4.18 3.65 2k0sA1 ILE 19 HB -0.44 0.06 0.20 -0.04 1.89 1.66 2k0sA1 ILE 19 HG13 -1.58 -0.06 -0.07 -0.04 1.21 -0.54 2k0sA1 ILE 19 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2k0sA1 ILE 19 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2k0sA1 ILE 19 HG12 -0.78 0.14 0.04 -0.04 1.49 0.85 2k0sA1 GLY 20 H -0.17 0.62 -0.03 -0.55 8.43 8.30 2k0sA1 GLY 20 HA2 -0.09 0.08 0.42 -0.51 4.01 3.91 2k0sA1 GLY 20 HA3 -0.09 0.08 0.35 -0.51 4.01 3.84 2k0sA1 ASN 21 H -0.08 0.57 -0.07 -0.55 8.53 8.40 2k0sA1 ASN 21 HA -0.04 0.02 0.39 -0.75 4.76 4.38 2k0sA1 ASN 21 HB3 -0.01 -0.12 0.01 -0.04 2.79 2.63 2k0sA1 ASN 21 HD21 -0.06 0.24 -0.08 -0.04 7.03 7.09 2k0sA1 ASN 21 HD22 -0.06 -0.05 -0.00 -0.04 7.74 7.58 2k0sA1 ASN 21 HB2 -0.06 0.13 0.08 -0.04 2.88 2.99 2k0sA1 ILE 22 H -0.10 0.45 -0.59 -0.55 8.25 7.47 2k0sA1 ILE 22 HA -0.09 -0.12 0.40 -0.75 4.18 3.61 2k0sA1 ILE 22 HB -0.13 0.29 0.29 -0.04 1.89 2.29 2k0sA1 ILE 22 HG13 -0.63 -0.02 -0.08 -0.04 1.21 0.43 2k0sA1 ILE 22 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.74 2k0sA1 ILE 22 HD13 -0.58 -0.05 -0.08 -0.04 0.88 0.12 2k0sA1 ILE 22 HG12 -0.28 0.09 0.01 -0.04 1.49 1.27 2k0sA1 GLU 23 H -0.03 0.55 -0.05 -0.55 8.60 8.53 2k0sA1 GLU 23 HA 0.06 0.01 0.38 -0.75 4.29 3.98 2k0sA1 GLU 23 HB3 -0.03 0.13 0.10 -0.04 1.99 2.16 2k0sA1 GLU 23 HG3 0.00 0.04 -0.23 -0.04 2.34 2.11 2k0sA1 GLU 23 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2k0sA1 GLU 23 HG2 0.02 -0.09 0.02 -0.04 2.34 2.24 2k0sA1 ASP 24 H -0.03 0.28 -0.46 -0.55 8.40 7.64 2k0sA1 ASP 24 HA -0.06 0.15 0.60 -0.75 4.63 4.56 2k0sA1 ASP 24 HB3 -0.07 0.03 0.15 -0.04 2.70 2.77 2k0sA1 ASP 24 HB2 -0.08 0.05 0.04 -0.04 2.71 2.68 2k0sA1 ILE 25 H -0.03 0.85 0.10 -0.55 8.25 8.62 2k0sA1 ILE 25 HA -0.04 -0.03 0.49 -0.75 4.18 3.85 2k0sA1 ILE 25 HB 0.04 -0.07 0.22 -0.04 1.89 2.04 2k0sA1 ILE 25 HG13 -0.00 0.29 0.35 -0.04 1.21 1.81 2k0sA1 ILE 25 HG23 0.06 -0.07 -0.00 -0.04 0.93 0.87 2k0sA1 ILE 25 HD13 0.07 -0.03 -0.21 -0.04 0.88 0.67 2k0sA1 ILE 25 HG12 -0.03 -0.10 -0.02 -0.04 1.49 1.29 2k0sA1 ILE 26 H 0.04 0.30 -0.88 -0.55 8.25 7.16 2k0sA1 ILE 26 HA 0.14 -0.18 0.33 -0.75 4.18 3.72 2k0sA1 ILE 26 HB 0.07 0.14 -0.02 -0.04 1.89 2.04 2k0sA1 ILE 26 HG13 0.11 -0.04 0.07 -0.04 1.21 1.30 2k0sA1 ILE 26 HG23 0.16 -0.03 0.03 -0.04 0.93 1.06 2k0sA1 ILE 26 HD13 0.23 -0.11 -0.05 -0.04 0.88 0.91 2k0sA1 ILE 26 HG12 0.08 0.08 0.09 -0.04 1.49 1.69 2k0sA1 MET 27 H 0.02 0.31 -0.67 -0.55 8.47 7.57 2k0sA1 MET 27 HA 0.12 0.19 0.78 -0.75 4.52 4.85 2k0sA1 MET 27 HB3 0.04 -0.06 0.06 -0.04 2.03 2.03 2k0sA1 MET 27 HG3 0.06 -0.03 -0.16 -0.04 2.56 2.39 2k0sA1 MET 27 HE3 -0.03 -0.02 0.00 -0.04 2.10 2.01 2k0sA1 MET 27 HB2 -0.03 0.00 0.05 -0.04 2.15 2.13 2k0sA1 MET 27 HG2 0.05 -0.03 -0.01 -0.04 2.63 2.60 2k0sA1 GLU 28 H -0.01 0.20 0.02 -0.55 8.60 8.27 2k0sA1 GLU 28 HA 0.01 0.09 0.93 -0.75 4.29 4.58 2k0sA1 GLU 28 HB3 0.14 -0.24 0.02 -0.04 1.99 1.87 2k0sA1 GLU 28 HG3 -0.00 0.14 -0.46 -0.04 2.34 1.98 2k0sA1 GLU 28 HB2 -0.04 0.05 0.10 -0.04 2.09 2.16 2k0sA1 GLU 28 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 2k0sA1 ASP 29 H 0.01 0.14 0.12 -0.55 8.40 8.12 2k0sA1 ASP 29 HA 0.05 0.15 0.56 -0.75 4.63 4.63 2k0sA1 ASP 29 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 2k0sA1 ASP 29 HB2 -0.00 -0.10 0.13 -0.04 2.71 2.70 2k0sA1 GLU 30 H 0.04 0.11 0.08 -0.55 8.60 8.28 2k0sA1 GLU 30 HA 0.08 0.06 0.36 -0.75 4.29 4.04 2k0sA1 GLU 30 HB3 0.03 0.12 -0.07 -0.04 1.99 2.03 2k0sA1 GLU 30 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 2k0sA1 GLU 30 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 2k0sA1 GLU 30 HG2 0.08 0.07 0.05 -0.04 2.34 2.49 2k0sA1 PHE 31 H 0.22 0.07 -0.47 -0.55 8.34 7.61 2k0sA1 PHE 31 HA -0.05 0.07 0.32 -0.75 4.62 4.20 2k0sA1 PHE 31 HB3 -0.04 0.08 -0.07 -0.04 3.06 2.98 2k0sA1 PHE 31 HD2 -0.04 -0.05 -0.02 -0.04 7.28 7.13 2k0sA1 PHE 31 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.31 2k0sA1 PHE 31 HZ -0.04 0.04 -0.02 -0.04 7.32 7.26 2k0sA1 PHE 31 HB2 -0.03 0.01 0.01 -0.04 3.15 3.10 2k0sA1 GLN 32 H 0.08 0.34 -0.31 -0.55 8.47 8.03 2k0sA1 GLN 32 HA -0.02 0.05 0.46 -0.75 4.36 4.09 2k0sA1 GLN 32 HB3 -0.04 0.13 0.20 -0.04 2.02 2.27 2k0sA1 GLN 32 HG3 -0.11 -0.08 -0.08 -0.04 2.39 2.08 2k0sA1 GLN 32 HE21 0.04 -0.04 -0.17 -0.04 6.97 6.76 2k0sA1 GLN 32 HE22 -0.19 0.05 -0.29 -0.04 7.69 7.22 2k0sA1 GLN 32 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 2k0sA1 GLN 32 HG2 -0.10 -0.05 -0.14 -0.04 2.40 2.07 2k0sA1 HIS 33 H -0.08 0.34 -0.09 -0.55 8.41 8.05 2k0sA1 HIS 33 HA -1.08 -0.01 0.34 -0.75 4.63 3.13 2k0sA1 HIS 33 HB3 -0.10 0.23 0.21 -0.04 3.20 3.50 2k0sA1 HIS 33 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2k0sA1 HIS 33 HE1 0.02 0.06 -0.04 -0.04 7.75 7.75 2k0sA1 HIS 33 HB2 -0.09 -0.15 0.09 -0.04 3.26 3.07 2k0sA1 LEU 34 H -0.19 0.39 -0.30 -0.55 8.37 7.73 2k0sA1 LEU 34 HA -0.35 0.08 0.48 -0.75 4.35 3.81 2k0sA1 LEU 34 HB3 -0.25 0.04 0.04 -0.04 1.64 1.44 2k0sA1 LEU 34 HG -0.19 0.01 0.00 -0.04 1.64 1.42 2k0sA1 LEU 34 HD13 -0.25 -0.00 -0.04 -0.04 0.93 0.60 2k0sA1 LEU 34 HD23 -0.23 0.00 -0.03 -0.04 0.89 0.60 2k0sA1 LEU 34 HB2 -0.27 0.03 0.10 -0.04 1.64 1.45 2k0sA1 GLN 35 H -0.13 0.48 0.06 -0.55 8.47 8.33 2k0sA1 GLN 35 HA -0.08 0.03 0.39 -0.75 4.36 3.95 2k0sA1 GLN 35 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 2k0sA1 GLN 35 HG3 0.05 -0.03 0.02 -0.04 2.39 2.39 2k0sA1 GLN 35 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.85 2k0sA1 GLN 35 HE22 -0.13 0.01 -0.01 -0.04 7.69 7.52 2k0sA1 GLN 35 HB2 -0.04 -0.03 0.20 -0.04 2.15 2.25 2k0sA1 GLN 35 HG2 -0.09 0.10 0.16 -0.04 2.40 2.52 2k0sA1 GLN 36 H -0.07 0.68 0.03 -0.55 8.47 8.57 2k0sA1 GLN 36 HA 0.02 -0.03 0.35 -0.75 4.36 3.96 2k0sA1 GLN 36 HB3 -0.05 0.03 0.01 -0.04 2.02 1.97 2k0sA1 GLN 36 HG3 0.17 -0.04 -0.11 -0.04 2.39 2.37 2k0sA1 GLN 36 HE21 0.13 0.01 -0.05 -0.04 6.97 7.02 2k0sA1 GLN 36 HE22 0.16 0.02 -0.08 -0.04 7.69 7.76 2k0sA1 GLN 36 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 2k0sA1 GLN 36 HG2 0.08 -0.04 -0.00 -0.04 2.40 2.39 2k0sA1 SER 37 H -0.00 0.41 -0.30 -0.55 8.46 8.02 2k0sA1 SER 37 HA 0.11 -0.01 0.37 -0.75 4.49 4.20 2k0sA1 SER 37 HB3 -0.06 0.15 0.24 -0.04 3.93 4.22 2k0sA1 SER 37 HB2 0.08 0.02 0.20 -0.04 3.95 4.21 2k0sA1 PHE 38 H 0.12 0.49 -0.37 -0.55 8.34 8.03 2k0sA1 PHE 38 HA -0.03 0.01 0.47 -0.75 4.62 4.32 2k0sA1 PHE 38 HB3 -0.09 0.11 0.22 -0.04 3.06 3.26 2k0sA1 PHE 38 HD2 -0.13 0.00 -0.10 -0.04 7.28 7.01 2k0sA1 PHE 38 HE2 -0.30 -0.01 -0.04 -0.04 7.38 7.00 2k0sA1 PHE 38 HZ -0.35 0.00 -0.02 -0.04 7.32 6.91 2k0sA1 PHE 38 HB2 -0.10 0.05 0.14 -0.04 3.15 3.19 2k0sA1 MET 39 H 0.17 0.56 0.07 -0.55 8.47 8.72 2k0sA1 MET 39 HA 0.09 -0.01 0.42 -0.75 4.52 4.27 2k0sA1 MET 39 HB3 0.04 0.03 -0.02 -0.04 2.03 2.03 2k0sA1 MET 39 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 2k0sA1 MET 39 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 2k0sA1 MET 39 HB2 0.07 0.09 0.14 -0.04 2.15 2.41 2k0sA1 MET 39 HG2 0.07 0.01 0.02 -0.04 2.63 2.69 2k0sA1 GLU 40 H 0.08 0.75 -0.19 -0.55 8.60 8.69 2k0sA1 GLU 40 HA 0.14 -0.01 0.42 -0.75 4.29 4.09 2k0sA1 GLU 40 HB3 0.09 0.07 0.13 -0.04 1.99 2.24 2k0sA1 GLU 40 HG3 0.12 -0.01 0.02 -0.04 2.34 2.43 2k0sA1 GLU 40 HB2 0.11 0.07 0.03 -0.04 2.09 2.26 2k0sA1 GLU 40 HG2 0.10 -0.02 -0.13 -0.04 2.34 2.25 2k0sA1 LYS 41 H 0.03 0.59 -0.03 -0.55 8.42 8.45 2k0sA1 LYS 41 HA 0.04 0.02 0.39 -0.75 4.32 4.02 2k0sA1 LYS 41 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.69 2k0sA1 LYS 41 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2k0sA1 LYS 41 HD3 0.01 0.06 0.06 -0.04 1.68 1.78 2k0sA1 LYS 41 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2k0sA1 LYS 41 HB2 -0.04 0.22 0.24 -0.04 1.87 2.26 2k0sA1 LYS 41 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2k0sA1 LYS 41 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2k0sA1 LYS 41 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2k0sA1 TYR 42 H 0.00 0.55 -0.15 -0.55 8.29 8.14 2k0sA1 TYR 42 HA -0.09 0.05 0.36 -0.75 4.56 4.13 2k0sA1 TYR 42 HB3 -0.18 -0.03 0.03 -0.04 2.98 2.75 2k0sA1 TYR 42 HD2 -0.31 -0.02 -0.04 -0.04 7.15 6.74 2k0sA1 TYR 42 HE2 -0.17 -0.02 -0.02 -0.04 6.85 6.60 2k0sA1 TYR 42 HB2 -0.39 0.22 0.15 -0.04 3.06 2.99 2k0sA1 TYR 43 H 0.22 0.68 -0.08 -0.55 8.29 8.56 2k0sA1 TYR 43 HA 0.02 -0.09 0.47 -0.75 4.56 4.21 2k0sA1 TYR 43 HB3 0.06 0.03 0.19 -0.04 2.98 3.22 2k0sA1 TYR 43 HD2 0.06 -0.00 0.02 -0.04 7.15 7.18 2k0sA1 TYR 43 HE2 0.08 -0.08 -0.07 -0.04 6.85 6.74 2k0sA1 TYR 43 HB2 0.06 0.11 0.21 -0.04 3.06 3.40 2k0sA1 LEU 44 H 0.16 0.73 0.06 -0.55 8.37 8.77 2k0sA1 LEU 44 HA -0.02 0.02 0.39 -0.75 4.35 3.98 2k0sA1 LEU 44 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 2k0sA1 LEU 44 HG 0.07 -0.06 0.01 -0.04 1.64 1.61 2k0sA1 LEU 44 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2k0sA1 LEU 44 HD23 0.15 -0.03 0.07 -0.04 0.89 1.04 2k0sA1 LEU 44 HB2 0.07 0.19 0.15 -0.04 1.64 2.01 2k0sA1 GLU 45 H 0.08 0.35 -0.63 -0.55 8.60 7.84 2k0sA1 GLU 45 HA -0.01 0.05 0.65 -0.75 4.29 4.23 2k0sA1 GLU 45 HB3 0.11 0.01 0.12 -0.04 1.99 2.20 2k0sA1 GLU 45 HG3 -0.02 -0.03 0.12 -0.04 2.34 2.37 2k0sA1 GLU 45 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 2k0sA1 GLU 45 HG2 -0.04 -0.03 0.18 -0.04 2.34 2.41 2k0sA1 PHE 46 H 0.06 0.47 -0.62 -0.55 8.34 7.69 2k0sA1 PHE 46 HA -0.14 0.08 0.90 -0.75 4.62 4.70 2k0sA1 PHE 46 HB3 -0.11 -0.14 0.11 -0.04 3.06 2.88 2k0sA1 PHE 46 HD2 -0.22 0.02 -0.24 -0.04 7.28 6.79 2k0sA1 PHE 46 HE2 -0.35 -0.06 0.01 -0.04 7.38 6.94 2k0sA1 PHE 46 HZ -0.25 -0.06 0.01 -0.04 7.32 6.98 2k0sA1 PHE 46 HB2 -0.13 0.17 0.24 -0.04 3.15 3.39 2k0sA1 ASP 47 H -0.11 0.27 0.33 -0.55 8.40 8.34 2k0sA1 ASP 47 HA -0.13 0.17 0.76 -0.75 4.63 4.67 2k0sA1 ASP 47 HB3 -0.07 -0.07 0.23 -0.04 2.70 2.74 2k0sA1 ASP 47 HB2 -0.09 -0.04 0.07 -0.04 2.71 2.61 2k0sA1 ASP 48 H -0.16 0.17 0.18 -0.55 8.40 8.04 2k0sA1 ASP 48 HA -0.56 0.18 0.82 -0.75 4.63 4.31 2k0sA1 ASP 48 HB3 0.00 0.07 0.06 -0.04 2.70 2.79 2k0sA1 ASP 48 HB2 -0.09 0.02 -0.07 -0.04 2.71 2.53 2k0sA1 SER 49 H 0.18 0.12 0.11 -0.55 8.46 8.32 2k0sA1 SER 49 HA 0.31 0.04 0.43 -0.75 4.49 4.52 2k0sA1 SER 49 HB3 0.30 -0.11 0.20 -0.04 3.93 4.28 2k0sA1 SER 49 HB2 0.17 0.08 0.08 -0.04 3.95 4.24 2k0sA1 GLU 50 H 0.23 0.11 0.16 -0.55 8.60 8.55 2k0sA1 GLU 50 HA 0.13 0.02 0.36 -0.75 4.29 4.05 2k0sA1 GLU 50 HB3 0.06 0.17 0.16 -0.04 1.99 2.34 2k0sA1 GLU 50 HG3 0.06 -0.04 0.05 -0.04 2.34 2.38 2k0sA1 GLU 50 HB2 0.08 -0.09 -0.27 -0.04 2.09 1.77 2k0sA1 GLU 50 HG2 0.06 0.02 0.17 -0.04 2.34 2.55 2k0sA1 GLU 51 H 0.12 -0.13 -0.36 -0.55 8.60 7.68 2k0sA1 GLU 51 HA 0.05 0.24 0.69 -0.75 4.29 4.52 2k0sA1 GLU 51 HB3 0.02 -0.04 0.09 -0.04 1.99 2.01 2k0sA1 GLU 51 HG3 0.04 0.00 0.16 -0.04 2.34 2.50 2k0sA1 GLU 51 HB2 0.08 0.16 0.06 -0.04 2.09 2.35 2k0sA1 GLU 51 HG2 0.04 -0.01 0.12 -0.04 2.34 2.45 2k0sA1 ASN 52 H 0.02 0.11 0.14 -0.55 8.53 8.27 2k0sA1 ASN 52 HA 0.03 0.01 0.36 -0.75 4.76 4.40 2k0sA1 ASN 52 HB3 0.01 -0.19 0.14 -0.04 2.79 2.71 2k0sA1 ASN 52 HD21 -0.01 0.19 -0.45 -0.04 7.03 6.72 2k0sA1 ASN 52 HD22 -0.38 -0.05 -0.30 -0.04 7.74 6.97 2k0sA1 ASN 52 HB2 0.14 0.13 0.08 -0.04 2.88 3.19 2k0sA1 LYS 53 H 0.28 -0.01 0.15 -0.55 8.42 8.29 2k0sA1 LYS 53 HA 0.08 0.19 0.38 -0.75 4.32 4.22 2k0sA1 LYS 53 HB3 0.02 -0.29 0.17 -0.04 1.79 1.66 2k0sA1 LYS 53 HG3 0.05 0.13 0.16 -0.04 1.46 1.75 2k0sA1 LYS 53 HD3 0.04 0.07 0.06 -0.04 1.68 1.81 2k0sA1 LYS 53 HE3 0.07 0.02 0.03 -0.04 2.99 3.07 2k0sA1 LYS 53 HB2 0.24 0.04 0.21 -0.04 1.87 2.31 2k0sA1 LYS 53 HG2 0.01 -0.01 0.15 -0.04 1.46 1.57 2k0sA1 LYS 53 HD2 0.09 -0.02 0.07 -0.04 1.69 1.79 2k0sA1 LYS 53 HE2 0.06 0.07 0.03 -0.04 2.99 3.10 2k0sA1 LEU 54 H 0.02 0.15 0.19 -0.55 8.37 8.18 2k0sA1 LEU 54 HA 0.03 0.27 0.59 -0.75 4.35 4.49 2k0sA1 LEU 54 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 2k0sA1 LEU 54 HG 0.02 0.07 0.08 -0.04 1.64 1.76 2k0sA1 LEU 54 HD13 0.02 0.02 0.00 -0.04 0.93 0.92 2k0sA1 LEU 54 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2k0sA1 LEU 54 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 2k0sA1 SER 55 H -0.05 -0.05 -0.06 -0.55 8.46 7.76 2k0sA1 SER 55 HA -0.04 0.24 0.69 -0.75 4.49 4.63 2k0sA1 SER 55 HB3 -0.11 0.10 0.06 -0.04 3.93 3.94 2k0sA1 SER 55 HB2 -0.26 0.03 -0.07 -0.04 3.95 3.61 2k0sA1 TYR 56 H -0.02 -0.04 -0.18 -0.55 8.29 7.50 2k0sA1 TYR 56 HA 0.07 0.08 0.38 -0.75 4.56 4.33 2k0sA1 TYR 56 HB3 -0.01 0.06 -0.06 -0.04 2.98 2.93 2k0sA1 TYR 56 HD2 0.03 -0.07 0.05 -0.04 7.15 7.12 2k0sA1 TYR 56 HE2 0.04 0.05 0.00 -0.04 6.85 6.90 2k0sA1 TYR 56 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 2k0sA1 THR 57 H 0.13 0.18 -0.51 -0.55 8.28 7.53 2k0sA1 THR 57 HA 0.16 0.05 0.27 -0.75 4.39 4.12 2k0sA1 THR 57 HB 0.07 -0.04 -0.06 -0.04 4.32 4.26 2k0sA1 THR 57 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.12 2k0sA1 PRO 58 HA 0.04 0.07 0.44 -0.51 4.44 4.48 2k0sA1 PRO 58 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2k0sA1 PRO 58 HG3 0.01 0.12 0.15 -0.04 2.03 2.26 2k0sA1 PRO 58 HD3 0.05 0.22 0.05 -0.04 3.65 3.93 2k0sA1 PRO 58 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2k0sA1 PRO 58 HG2 0.01 0.09 0.16 -0.04 2.03 2.25 2k0sA1 PRO 58 HD2 0.06 -0.22 -0.77 -0.04 3.68 2.72 2k0sA1 ILE 59 H 0.06 0.52 -0.07 -0.55 8.25 8.21 2k0sA1 ILE 59 HA -0.01 0.03 0.35 -0.75 4.18 3.79 2k0sA1 ILE 59 HB 0.17 -0.02 0.10 -0.04 1.89 2.10 2k0sA1 ILE 59 HG13 -0.00 0.07 0.14 -0.04 1.21 1.38 2k0sA1 ILE 59 HG23 0.27 -0.02 -0.10 -0.04 0.93 1.04 2k0sA1 ILE 59 HD13 -0.07 -0.06 -0.12 -0.04 0.88 0.59 2k0sA1 ILE 59 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2k0sA1 PHE 60 H 0.27 0.61 -0.40 -0.55 8.34 8.27 2k0sA1 PHE 60 HA 0.04 -0.00 0.48 -0.75 4.62 4.38 2k0sA1 PHE 60 HB3 0.04 0.15 0.14 -0.04 3.06 3.35 2k0sA1 PHE 60 HD2 -0.16 0.00 -0.01 -0.04 7.28 7.07 2k0sA1 PHE 60 HE2 -0.63 -0.00 -0.02 -0.04 7.38 6.69 2k0sA1 PHE 60 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 2k0sA1 PHE 60 HB2 0.04 -0.06 0.07 -0.04 3.15 3.16 2k0sA1 ASN 61 H 0.13 0.56 -0.00 -0.55 8.53 8.67 2k0sA1 ASN 61 HA -0.18 -0.03 0.40 -0.75 4.76 4.20 2k0sA1 ASN 61 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 2k0sA1 ASN 61 HD21 -0.01 -0.07 0.08 -0.04 7.03 6.99 2k0sA1 ASN 61 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2k0sA1 ASN 61 HB2 0.06 0.09 0.22 -0.04 2.88 3.21 2k0sA1 GLU 62 H -0.03 0.78 -0.07 -0.55 8.60 8.73 2k0sA1 GLU 62 HA -0.07 0.03 0.37 -0.75 4.29 3.86 2k0sA1 GLU 62 HB3 -0.18 -0.01 -0.04 -0.04 1.99 1.72 2k0sA1 GLU 62 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 2k0sA1 GLU 62 HB2 -0.12 0.08 0.11 -0.04 2.09 2.12 2k0sA1 GLU 62 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.23 2k0sA1 TYR 63 H -0.03 0.48 -0.12 -0.55 8.29 8.07 2k0sA1 TYR 63 HA -0.03 -0.00 0.39 -0.75 4.56 4.17 2k0sA1 TYR 63 HB3 -0.06 -0.04 0.03 -0.04 2.98 2.87 2k0sA1 TYR 63 HD2 0.03 0.05 0.02 -0.04 7.15 7.21 2k0sA1 TYR 63 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 2k0sA1 TYR 63 HB2 -0.07 0.25 0.30 -0.04 3.06 3.50 2k0sA1 ILE 64 H -0.17 0.65 0.02 -0.55 8.25 8.19 2k0sA1 ILE 64 HA -0.02 -0.04 0.40 -0.75 4.18 3.76 2k0sA1 ILE 64 HB -0.42 0.11 0.12 -0.04 1.89 1.65 2k0sA1 ILE 64 HG13 -1.75 -0.09 -0.00 -0.04 1.21 -0.67 2k0sA1 ILE 64 HG23 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2k0sA1 ILE 64 HD13 -0.20 -0.02 0.02 -0.04 0.88 0.63 2k0sA1 ILE 64 HG12 -0.96 0.17 0.15 -0.04 1.49 0.81 2k0sA1 GLU 65 H -0.09 0.65 -0.25 -0.55 8.60 8.36 2k0sA1 GLU 65 HA -0.03 -0.04 0.41 -0.75 4.29 3.88 2k0sA1 GLU 65 HB3 -0.06 0.19 0.25 -0.04 1.99 2.34 2k0sA1 GLU 65 HG3 -0.06 0.04 -0.30 -0.04 2.34 1.98 2k0sA1 GLU 65 HB2 -0.04 -0.08 0.11 -0.04 2.09 2.04 2k0sA1 GLU 65 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 2k0sA1 ILE 66 H -0.01 0.64 -0.16 -0.55 8.25 8.18 2k0sA1 ILE 66 HA -0.08 0.01 0.47 -0.75 4.18 3.83 2k0sA1 ILE 66 HB 0.10 0.14 0.28 -0.04 1.89 2.37 2k0sA1 ILE 66 HG13 -0.05 0.10 0.08 -0.04 1.21 1.29 2k0sA1 ILE 66 HG23 0.17 -0.03 -0.05 -0.04 0.93 0.98 2k0sA1 ILE 66 HD13 -0.13 -0.07 -0.21 -0.04 0.88 0.43 2k0sA1 ILE 66 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 2k0sA1 LEU 67 H 0.11 0.57 0.08 -0.55 8.37 8.57 2k0sA1 LEU 67 HA 0.17 0.02 0.45 -0.75 4.35 4.24 2k0sA1 LEU 67 HB3 0.15 0.07 0.16 -0.04 1.64 1.99 2k0sA1 LEU 67 HG 0.07 -0.09 -0.18 -0.04 1.64 1.41 2k0sA1 LEU 67 HD13 0.18 0.00 -0.03 -0.04 0.93 1.04 2k0sA1 LEU 67 HD23 0.32 0.00 -0.09 -0.04 0.89 1.08 2k0sA1 LEU 67 HB2 0.15 0.01 0.09 -0.04 1.64 1.85 2k0sA1 GLU 68 H 0.09 0.74 0.01 -0.55 8.60 8.88 2k0sA1 GLU 68 HA 0.16 -0.04 0.33 -0.75 4.29 3.98 2k0sA1 GLU 68 HB3 0.08 -0.01 -0.02 -0.04 1.99 2.00 2k0sA1 GLU 68 HG3 0.11 0.07 0.10 -0.04 2.34 2.57 2k0sA1 GLU 68 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 2k0sA1 GLU 68 HG2 0.20 -0.07 0.02 -0.04 2.34 2.46 2k0sA1 LYS 69 H -0.01 0.50 -0.39 -0.55 8.42 7.96 2k0sA1 LYS 69 HA -0.02 -0.01 0.44 -0.75 4.32 3.98 2k0sA1 LYS 69 HB3 -0.20 0.19 0.29 -0.04 1.79 2.03 2k0sA1 LYS 69 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.27 2k0sA1 LYS 69 HD3 -0.62 -0.01 -0.20 -0.04 1.68 0.81 2k0sA1 LYS 69 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 2k0sA1 LYS 69 HB2 -0.08 0.01 0.17 -0.04 1.87 1.92 2k0sA1 LYS 69 HG2 -0.11 -0.10 -0.10 -0.04 1.46 1.11 2k0sA1 LYS 69 HD2 -0.55 0.05 0.05 -0.04 1.69 1.20 2k0sA1 LYS 69 HE2 -0.12 -0.03 -0.03 -0.04 2.99 2.77 2k0sA1 HIS 70 H -0.11 0.62 0.02 -0.55 8.41 8.39 2k0sA1 HIS 70 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2k0sA1 HIS 70 HB3 -0.03 -0.05 0.01 -0.04 3.20 3.09 2k0sA1 HIS 70 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.91 2k0sA1 HIS 70 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 2k0sA1 HIS 70 HB2 -0.02 0.08 0.23 -0.04 3.26 3.51 2k0sA1 LEU 71 H 0.06 0.84 -0.01 -0.55 8.37 8.71 2k0sA1 LEU 71 HA 0.03 -0.03 0.38 -0.75 4.35 3.98 2k0sA1 LEU 71 HB3 -0.27 -0.04 -0.11 -0.04 1.64 1.18 2k0sA1 LEU 71 HG -0.25 -0.01 0.00 -0.04 1.64 1.34 2k0sA1 LEU 71 HD13 -0.57 -0.00 -0.07 -0.04 0.93 0.25 2k0sA1 LEU 71 HD23 -0.86 -0.03 -0.05 -0.04 0.89 -0.09 2k0sA1 LEU 71 HB2 -0.14 0.30 0.06 -0.04 1.64 1.82 2k0sA1 GLU 72 H 0.05 0.47 -0.52 -0.55 8.60 8.05 2k0sA1 GLU 72 HA 0.07 -0.06 0.39 -0.75 4.29 3.94 2k0sA1 GLU 72 HB3 0.03 0.20 0.31 -0.04 1.99 2.49 2k0sA1 GLU 72 HG3 0.03 -0.00 -0.04 -0.04 2.34 2.29 2k0sA1 GLU 72 HB2 0.06 0.10 0.13 -0.04 2.09 2.34 2k0sA1 GLU 72 HG2 0.04 -0.12 -0.09 -0.04 2.34 2.13 2k0sA1 GLN 73 H 0.04 0.62 0.00 -0.55 8.47 8.58 2k0sA1 GLN 73 HA 0.04 0.01 0.41 -0.75 4.36 4.07 2k0sA1 GLN 73 HB3 0.07 0.06 0.05 -0.04 2.02 2.15 2k0sA1 GLN 73 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 2k0sA1 GLN 73 HE21 0.02 -0.02 0.00 -0.04 6.97 6.94 2k0sA1 GLN 73 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 2k0sA1 GLN 73 HB2 0.03 0.09 0.16 -0.04 2.15 2.40 2k0sA1 GLN 73 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 2k0sA1 GLN 74 H 0.09 0.49 -0.26 -0.55 8.47 8.24 2k0sA1 GLN 74 HA 0.13 0.07 0.38 -0.75 4.36 4.19 2k0sA1 GLN 74 HB3 0.45 -0.06 -0.07 -0.04 2.02 2.30 2k0sA1 GLN 74 HG3 0.27 -0.02 -0.01 -0.04 2.39 2.60 2k0sA1 GLN 74 HE21 0.10 0.01 -0.09 -0.04 6.97 6.95 2k0sA1 GLN 74 HE22 0.07 -0.00 -0.08 -0.04 7.69 7.63 2k0sA1 GLN 74 HB2 0.19 0.15 0.14 -0.04 2.15 2.58 2k0sA1 GLN 74 HG2 0.20 -0.03 -0.04 -0.04 2.40 2.49 2k0sA1 LEU 75 H 0.08 0.80 -0.05 -0.55 8.37 8.66 2k0sA1 LEU 75 HA -0.08 -0.06 0.40 -0.75 4.35 3.86 2k0sA1 LEU 75 HB3 0.05 -0.09 -0.07 -0.04 1.64 1.49 2k0sA1 LEU 75 HG 0.18 -0.08 -0.28 -0.04 1.64 1.42 2k0sA1 LEU 75 HD13 -0.00 -0.07 -0.00 -0.04 0.93 0.81 2k0sA1 LEU 75 HD23 0.05 0.04 -0.04 -0.04 0.89 0.91 2k0sA1 LEU 75 HB2 0.07 0.35 0.16 -0.04 1.64 2.18 2k0sA1 VAL 76 H 0.04 0.65 -0.22 -0.55 8.24 8.15 2k0sA1 VAL 76 HA 0.01 -0.04 0.42 -0.75 4.13 3.76 2k0sA1 VAL 76 HB 0.03 0.10 0.18 -0.04 2.12 2.38 2k0sA1 VAL 76 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 2k0sA1 VAL 76 HG23 0.02 -0.06 -0.00 -0.04 0.95 0.87 2k0sA1 GLU 77 H 0.04 0.55 -0.15 -0.55 8.60 8.50 2k0sA1 GLU 77 HA 0.04 0.06 0.51 -0.75 4.29 4.15 2k0sA1 GLU 77 HB3 0.07 -0.05 0.14 -0.04 1.99 2.10 2k0sA1 GLU 77 HG3 0.04 0.13 0.09 -0.04 2.34 2.56 2k0sA1 GLU 77 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 2k0sA1 GLU 77 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.26 2k0sA1 ARG 78 H 0.02 0.09 -0.96 -0.55 8.46 7.05 2k0sA1 ARG 78 HA 0.18 0.02 0.43 -0.75 4.34 4.21 2k0sA1 ARG 78 HB3 -0.13 -0.18 0.19 -0.04 1.80 1.64 2k0sA1 ARG 78 HG3 0.10 -0.01 -0.01 -0.04 1.67 1.71 2k0sA1 ARG 78 HD3 -1.41 -0.11 -0.11 -0.04 3.22 1.56 2k0sA1 ARG 78 HB2 -0.08 0.10 0.31 -0.04 1.90 2.19 2k0sA1 ARG 78 HG2 -0.28 -0.18 -0.02 -0.04 1.67 1.15 2k0sA1 ARG 78 HD2 -0.52 -0.07 -0.34 -0.04 3.22 2.26 2k0sA1 ILE 79 H -0.09 0.22 0.03 -0.55 8.25 7.86 2k0sA1 ILE 79 HA -0.12 -0.12 0.29 -0.75 4.18 3.47 2k0sA1 ILE 79 HB -0.05 0.17 -0.08 -0.04 1.89 1.89 2k0sA1 ILE 79 HG13 -0.02 0.09 -0.31 -0.04 1.21 0.93 2k0sA1 ILE 79 HG23 -0.05 -0.04 -0.01 -0.04 0.93 0.80 2k0sA1 ILE 79 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2k0sA1 ILE 79 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 2k0sA1 PRO 80 HA -1.57 0.27 0.43 -0.51 4.44 3.06 2k0sA1 PRO 80 HB3 -0.75 0.04 0.03 -0.04 2.02 1.30 2k0sA1 PRO 80 HG3 -0.15 -0.00 0.04 -0.04 2.03 1.88 2k0sA1 PRO 80 HD3 -0.29 0.09 -0.25 -0.04 3.65 3.15 2k0sA1 PRO 80 HB2 -0.15 -0.13 -0.10 -0.04 2.28 1.86 2k0sA1 PRO 80 HG2 -0.12 -0.12 0.05 -0.04 2.03 1.79 2k0sA1 PRO 80 HD2 -0.18 0.04 0.09 -0.04 3.68 3.59 2k0sA1 GLY 81 H -0.14 0.08 -0.20 -0.55 8.43 7.63 2k0sA1 GLY 81 HA2 -0.05 -0.00 -0.12 -0.51 4.01 3.33 2k0sA1 GLY 81 HA3 0.01 0.33 0.57 -0.51 4.01 4.41 2k0sA1 PHE 82 H 0.19 0.11 -0.10 -0.55 8.34 7.99 2k0sA1 PHE 82 HA -0.11 0.15 0.65 -0.75 4.62 4.55 2k0sA1 PHE 82 HB3 -0.20 -0.05 0.00 -0.04 3.06 2.78 2k0sA1 PHE 82 HD2 -0.48 0.09 -0.04 -0.04 7.28 6.81 2k0sA1 PHE 82 HE2 -0.14 0.08 0.03 -0.04 7.38 7.30 2k0sA1 PHE 82 HZ -0.06 0.04 0.02 -0.04 7.32 7.28 2k0sA1 PHE 82 HB2 0.05 0.04 0.18 -0.04 3.15 3.38 2k0sA1 ASN 83 H -0.67 0.15 0.18 -0.55 8.53 7.65 2k0sA1 ASN 83 HA -0.12 -0.13 0.33 -0.75 4.76 4.09 2k0sA1 ASN 83 HB3 -0.08 -0.11 0.12 -0.04 2.79 2.68 2k0sA1 ASN 83 HD21 -0.08 -0.29 0.20 -0.04 7.03 6.82 2k0sA1 ASN 83 HD22 -0.15 0.05 0.14 -0.04 7.74 7.73 2k0sA1 ASN 83 HB2 -0.14 0.23 0.26 -0.04 2.88 3.19 2k0sA1 MET 84 H 0.00 0.11 0.39 -0.55 8.47 8.43 2k0sA1 MET 84 HA 0.43 0.11 0.60 -0.75 4.52 4.90 2k0sA1 MET 84 HB3 0.03 -0.11 0.19 -0.04 2.03 2.10 2k0sA1 MET 84 HG3 0.21 -0.09 0.05 -0.04 2.56 2.69 2k0sA1 MET 84 HE3 0.27 0.01 -0.25 -0.04 2.10 2.09 2k0sA1 MET 84 HB2 0.13 0.04 0.18 -0.04 2.15 2.46 2k0sA1 MET 84 HG2 0.31 0.04 0.08 -0.04 2.63 3.01 2k0sA1 ASP 85 H 0.05 0.10 0.09 -0.55 8.40 8.09 2k0sA1 ASP 85 HA 0.15 0.32 0.62 -0.75 4.63 4.96 2k0sA1 ASP 85 HB3 0.24 0.22 -0.09 -0.04 2.70 3.02 2k0sA1 ASP 85 HB2 0.29 -0.12 -0.01 -0.04 2.71 2.83 2k0sA1 ALA 86 H 0.12 0.41 -0.11 -0.55 8.40 8.27 2k0sA1 ALA 86 HA 0.09 0.02 0.50 -0.75 4.34 4.20 2k0sA1 ALA 86 HB3 0.04 0.10 0.11 -0.04 1.41 1.61 2k0sA1 PHE 87 H 0.27 0.11 -0.45 -0.55 8.34 7.72 2k0sA1 PHE 87 HA 0.10 0.09 0.22 -0.75 4.62 4.27 2k0sA1 PHE 87 HB3 0.12 0.09 -0.18 -0.04 3.06 3.06 2k0sA1 PHE 87 HD2 0.13 -0.00 -0.08 -0.04 7.28 7.29 2k0sA1 PHE 87 HE2 0.10 0.04 -0.09 -0.04 7.38 7.39 2k0sA1 PHE 87 HZ 0.10 0.02 -0.08 -0.04 7.32 7.32 2k0sA1 PHE 87 HB2 0.14 -0.03 -0.02 -0.04 3.15 3.20 2k0sA1 THR 88 H 0.19 0.17 -0.66 -0.55 8.28 7.43 2k0sA1 THR 88 HA 0.13 0.14 0.34 -0.75 4.39 4.25 2k0sA1 THR 88 HB 0.05 0.08 0.06 -0.04 4.32 4.47 2k0sA1 THR 88 HG23 0.07 -0.05 0.03 -0.04 1.22 1.22 2k0sA1 HIS 89 H 0.18 0.30 -0.11 -0.55 8.41 8.24 2k0sA1 HIS 89 HA 0.03 -0.19 0.34 -0.75 4.63 4.06 2k0sA1 HIS 89 HB3 0.06 0.15 0.10 -0.04 3.20 3.46 2k0sA1 HIS 89 HD2 0.00 -0.12 0.04 -0.04 6.97 6.84 2k0sA1 HIS 89 HE1 0.18 0.13 0.01 -0.04 7.75 8.02 2k0sA1 HIS 89 HB2 0.04 -0.09 0.12 -0.04 3.26 3.29 2k0sA1 SER 90 H 0.18 0.24 -0.21 -0.55 8.46 8.13 2k0sA1 SER 90 HA 0.20 0.16 0.31 -0.75 4.49 4.41 2k0sA1 SER 90 HB3 -0.06 0.03 -0.09 -0.04 3.93 3.77 2k0sA1 SER 90 HB2 0.04 -0.11 -0.03 -0.04 3.95 3.81 2k0sA1 LEU 91 H 0.14 0.01 -0.85 -0.55 8.37 7.12 2k0sA1 LEU 91 HA 0.17 0.02 0.42 -0.75 4.35 4.20 2k0sA1 LEU 91 HB3 0.14 -0.06 0.27 -0.04 1.64 1.96 2k0sA1 LEU 91 HG 0.07 0.02 -0.26 -0.04 1.64 1.42 2k0sA1 LEU 91 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 2k0sA1 LEU 91 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.91 2k0sA1 LEU 91 HB2 0.28 -0.03 -0.02 -0.04 1.64 1.82 2k0sA1 LYS 92 H 0.04 0.36 -0.03 -0.55 8.42 8.24 2k0sA1 LYS 92 HA 0.02 0.15 0.64 -0.75 4.32 4.37 2k0sA1 LYS 92 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.74 2k0sA1 LYS 92 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2k0sA1 LYS 92 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 2k0sA1 LYS 92 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2k0sA1 LYS 92 HB2 -0.05 -0.09 0.17 -0.04 1.87 1.86 2k0sA1 LYS 92 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 2k0sA1 LYS 92 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 2k0sA1 LYS 92 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2k0sA1 GLN 93 H -0.12 -0.04 0.03 -0.55 8.47 7.80 2k0sA1 GLN 93 HA 0.01 0.26 0.85 -0.75 4.36 4.72 2k0sA1 GLN 93 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 2k0sA1 GLN 93 HG3 -0.10 -0.03 -0.09 -0.04 2.39 2.13 2k0sA1 GLN 93 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 2k0sA1 GLN 93 HE22 0.06 0.00 -0.01 -0.04 7.69 7.69 2k0sA1 GLN 93 HB2 -0.39 -0.16 0.14 -0.04 2.15 1.71 2k0sA1 GLN 93 HG2 -0.04 0.11 -0.60 -0.04 2.40 1.83 2k0sA1 HIS 94 H -0.54 0.14 0.09 -0.55 8.41 7.55 2k0sA1 HIS 94 HA -1.71 0.07 0.62 -0.75 4.63 2.86 2k0sA1 HIS 94 HB3 -0.31 0.26 -0.02 -0.04 3.20 3.08 2k0sA1 HIS 94 HD2 -0.11 -0.16 0.04 -0.04 6.97 6.70 2k0sA1 HIS 94 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 2k0sA1 HIS 94 HB2 -0.29 -0.17 0.06 -0.04 3.26 2.81 2k0sA1 LYS 95 H -0.28 0.15 0.12 -0.55 8.42 7.86 2k0sA1 LYS 95 HA -0.09 0.24 0.59 -0.75 4.32 4.30 2k0sA1 LYS 95 HB3 0.00 0.02 -0.07 -0.04 1.79 1.70 2k0sA1 LYS 95 HG3 0.17 -0.03 -0.25 -0.04 1.46 1.32 2k0sA1 LYS 95 HD3 0.00 0.06 -0.26 -0.04 1.68 1.45 2k0sA1 LYS 95 HE3 0.01 0.06 0.04 -0.04 2.99 3.05 2k0sA1 LYS 95 HB2 -0.01 0.19 0.11 -0.04 1.87 2.12 2k0sA1 LYS 95 HG2 0.12 -0.07 0.01 -0.04 1.46 1.48 2k0sA1 LYS 95 HD2 0.03 -0.17 -0.08 -0.04 1.69 1.42 2k0sA1 LYS 95 HE2 -0.03 0.21 0.17 -0.04 2.99 3.30 2k0sA1 ASP 96 H 0.07 0.07 -0.42 -0.55 8.40 7.58 2k0sA1 ASP 96 HA -0.07 -0.04 0.26 -0.75 4.63 4.04 2k0sA1 ASP 96 HB3 -0.70 -0.02 0.06 -0.04 2.70 2.00 2k0sA1 ASP 96 HB2 -0.91 0.03 0.02 -0.04 2.71 1.80 2k0sA1 GLU 97 H -0.01 0.17 -0.39 -0.55 8.60 7.83 2k0sA1 GLU 97 HA -0.02 0.05 0.32 -0.75 4.29 3.88 2k0sA1 GLU 97 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 2k0sA1 GLU 97 HG3 0.18 0.05 0.04 -0.04 2.34 2.57 2k0sA1 GLU 97 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2k0sA1 GLU 97 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2k0sA1 VAL 98 H -0.04 0.37 -0.63 -0.55 8.24 7.40 2k0sA1 VAL 98 HA -0.04 0.01 0.69 -0.75 4.13 4.04 2k0sA1 VAL 98 HB -0.04 -0.05 0.04 -0.04 2.12 2.04 2k0sA1 VAL 98 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2k0sA1 VAL 98 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 2k0sA1 SER 99 H -0.05 0.10 0.11 -0.55 8.46 8.08 2k0sA1 SER 99 HA -0.05 0.31 0.91 -0.75 4.49 4.91 2k0sA1 SER 99 HB3 -0.06 -0.03 0.12 -0.04 3.93 3.91 2k0sA1 SER 99 HB2 -0.02 0.16 -0.07 -0.04 3.95 3.98 2k0sA1 GLY 100 H -0.13 0.11 0.14 -0.55 8.43 8.01 2k0sA1 GLY 100 HA2 -0.22 0.56 0.53 -0.51 4.01 4.38 2k0sA1 GLY 100 HA3 -0.40 -0.12 0.44 -0.51 4.01 3.42 2k0sA1 ASP 101 H -0.17 -0.08 -0.58 -0.55 8.40 7.03 2k0sA1 ASP 101 HA -0.17 0.09 0.37 -0.75 4.63 4.16 2k0sA1 ASP 101 HB3 -0.07 0.11 0.04 -0.04 2.70 2.74 2k0sA1 ASP 101 HB2 -0.09 -0.12 0.11 -0.04 2.71 2.57 2k0sA1 ILE 102 H -0.07 0.06 0.05 -0.55 8.25 7.74 2k0sA1 ILE 102 HA -0.04 0.15 0.62 -0.75 4.18 4.15 2k0sA1 ILE 102 HB -0.04 0.02 0.13 -0.04 1.89 1.96 2k0sA1 ILE 102 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.18 2k0sA1 ILE 102 HG23 -0.04 0.04 0.09 -0.04 0.93 0.98 2k0sA1 ILE 102 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 2k0sA1 ILE 102 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 2k0sA1 LEU 103 H -0.07 0.51 -0.06 -0.55 8.37 8.20 2k0sA1 LEU 103 HA -0.04 0.06 0.31 -0.75 4.35 3.92 2k0sA1 LEU 103 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.45 2k0sA1 LEU 103 HG -0.06 -0.07 -0.13 -0.04 1.64 1.34 2k0sA1 LEU 103 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 2k0sA1 LEU 103 HD23 -0.05 0.03 -0.27 -0.04 0.89 0.55 2k0sA1 LEU 103 HB2 -0.09 -0.04 -0.32 -0.04 1.64 1.16 2k0sA1 ASP 104 H -0.11 0.35 -0.17 -0.55 8.40 7.93 2k0sA1 ASP 104 HA 0.05 -0.08 0.03 -0.75 4.63 3.88 2k0sA1 ASP 104 HB3 -0.26 0.08 0.02 -0.04 2.70 2.50 2k0sA1 ASP 104 HB2 0.21 -0.20 -0.11 -0.04 2.71 2.57 2k0sA1 MET 105 H -0.04 0.17 -0.72 -0.55 8.47 7.33 2k0sA1 MET 105 HA 0.02 -0.01 0.37 -0.75 4.52 4.15 2k0sA1 MET 105 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 2k0sA1 MET 105 HG3 -0.00 -0.03 0.10 -0.04 2.56 2.59 2k0sA1 MET 105 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2k0sA1 MET 105 HB2 -0.03 0.10 0.36 -0.04 2.15 2.55 2k0sA1 MET 105 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 2k0sA1 LEU 106 H 0.00 0.44 -0.04 -0.55 8.37 8.23 2k0sA1 LEU 106 HA 0.03 0.14 0.75 -0.75 4.35 4.52 2k0sA1 LEU 106 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2k0sA1 LEU 106 HG 0.01 0.02 0.03 -0.04 1.64 1.66 2k0sA1 LEU 106 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2k0sA1 LEU 106 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2k0sA1 LEU 106 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 2k0sA1 LEU 107 H 0.02 0.63 0.14 -0.55 8.37 8.61 2k0sA1 LEU 107 HA 0.08 0.07 0.43 -0.75 4.35 4.18 2k0sA1 LEU 107 HB3 0.01 -0.15 -0.15 -0.04 1.64 1.32 2k0sA1 LEU 107 HG -0.07 0.02 -0.43 -0.04 1.64 1.12 2k0sA1 LEU 107 HD13 0.08 0.04 0.10 -0.04 0.93 1.11 2k0sA1 LEU 107 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2k0sA1 LEU 107 HB2 -0.00 0.09 0.07 -0.04 1.64 1.75 2k0sA1 THR 108 H 0.08 0.18 -1.15 -0.55 8.28 6.84 2k0sA1 THR 108 HA 0.13 -0.18 0.33 -0.75 4.39 3.92 2k0sA1 THR 108 HB 0.08 0.33 0.06 -0.04 4.32 4.75 2k0sA1 THR 108 HG23 0.10 -0.03 -0.19 -0.04 1.22 1.06 2k0sA1 PHE 109 H 0.22 0.19 -0.84 -0.55 8.34 7.36 2k0sA1 PHE 109 HA 0.04 -0.02 0.34 -0.75 4.62 4.23 2k0sA1 PHE 109 HB3 0.04 0.06 0.04 -0.04 3.06 3.17 2k0sA1 PHE 109 HD2 0.05 0.02 -0.01 -0.04 7.28 7.30 2k0sA1 PHE 109 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 2k0sA1 PHE 109 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 2k0sA1 PHE 109 HB2 0.03 0.01 0.10 -0.04 3.15 3.25 2k0sA1 THR 110 H 0.15 0.78 -0.41 -0.55 8.28 8.24 2k0sA1 THR 110 HA -0.01 0.01 0.65 -0.75 4.39 4.28 2k0sA1 THR 110 HB 0.03 0.05 -0.04 -0.04 4.32 4.32 2k0sA1 THR 110 HG23 0.27 0.02 0.13 -0.04 1.22 1.60 2k0sA1 ASP 111 H 0.10 0.28 0.08 -0.55 8.40 8.30 2k0sA1 ASP 111 HA 0.19 -0.01 0.28 -0.75 4.63 4.33 2k0sA1 ASP 111 HB3 0.25 0.12 0.16 -0.04 2.70 3.19 2k0sA1 ASP 111 HB2 0.35 -0.19 0.17 -0.04 2.71 3.00 2k0sA1 PHE 112 H 0.57 0.04 0.11 -0.55 8.34 8.51 2k0sA1 PHE 112 HA 0.13 0.08 0.39 -0.75 4.62 4.46 2k0sA1 PHE 112 HB3 0.14 0.18 -0.08 -0.04 3.06 3.26 2k0sA1 PHE 112 HD2 0.03 -0.10 0.01 -0.04 7.28 7.18 2k0sA1 PHE 112 HE2 -0.21 0.05 -0.03 -0.04 7.38 7.15 2k0sA1 PHE 112 HZ -0.11 0.02 -0.04 -0.04 7.32 7.15 2k0sA1 PHE 112 HB2 0.10 -0.03 0.10 -0.04 3.15 3.28 2k0sA1 MET 113 H 0.17 -0.03 -0.78 -0.55 8.47 7.28 2k0sA1 MET 113 HA -0.58 0.06 0.25 -0.75 4.52 3.50 2k0sA1 MET 113 HB3 -0.04 0.02 -0.01 -0.04 2.03 1.97 2k0sA1 MET 113 HG3 -0.15 0.02 -0.08 -0.04 2.56 2.30 2k0sA1 MET 113 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.95 2k0sA1 MET 113 HB2 -0.06 -0.03 0.02 -0.04 2.15 2.03 2k0sA1 MET 113 HG2 -0.08 0.04 -0.07 -0.04 2.63 2.48 2k0sA1 ALA 114 H 0.05 0.27 -0.24 -0.55 8.40 7.93 2k0sA1 ALA 114 HA -0.06 0.11 0.58 -0.75 4.34 4.22 2k0sA1 ALA 114 HB3 -0.03 0.04 0.07 -0.04 1.41 1.44 2k0sA1 PHE 115 H 0.40 0.23 -0.02 -0.55 8.34 8.40 2k0sA1 PHE 115 HA 0.06 0.08 0.39 -0.75 4.62 4.40 2k0sA1 PHE 115 HB3 -0.01 -0.03 0.01 -0.04 3.06 3.00 2k0sA1 PHE 115 HD2 0.00 -0.03 0.07 -0.04 7.28 7.27 2k0sA1 PHE 115 HE2 0.03 0.10 0.11 -0.04 7.38 7.58 2k0sA1 PHE 115 HZ 0.05 0.02 0.05 -0.04 7.32 7.40 2k0sA1 PHE 115 HB2 0.07 -0.12 0.18 -0.04 3.15 3.24 2k0sA1 LYS 116 H 0.20 0.37 0.08 -0.55 8.42 8.51 2k0sA1 LYS 116 HA 0.24 -0.11 0.40 -0.75 4.32 4.09 2k0sA1 LYS 116 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 2k0sA1 LYS 116 HG3 -0.10 0.03 -0.09 -0.04 1.46 1.26 2k0sA1 LYS 116 HD3 -0.46 0.19 -0.08 -0.04 1.68 1.29 2k0sA1 LYS 116 HE3 -0.20 -0.02 -0.17 -0.04 2.99 2.56 2k0sA1 LYS 116 HB2 0.34 0.07 0.13 -0.04 1.87 2.37 2k0sA1 LYS 116 HG2 -0.07 -0.05 -0.54 -0.04 1.46 0.76 2k0sA1 LYS 116 HD2 -1.85 -0.19 -0.33 -0.04 1.69 -0.72 2k0sA1 LYS 116 HE2 -0.35 0.03 0.01 -0.04 2.99 2.63 2k0sA1 GLU 117 H -0.07 0.31 -0.61 -0.55 8.60 7.68 2k0sA1 GLU 117 HA -0.08 -0.03 0.35 -0.75 4.29 3.78 2k0sA1 GLU 117 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.93 2k0sA1 GLU 117 HG3 -0.09 -0.08 0.08 -0.04 2.34 2.21 2k0sA1 GLU 117 HB2 -0.07 0.17 0.41 -0.04 2.09 2.55 2k0sA1 GLU 117 HG2 -0.14 -0.01 0.14 -0.04 2.34 2.29 2k0sA1 MET 118 H 0.03 0.46 -0.03 -0.55 8.47 8.38 2k0sA1 MET 118 HA 0.02 0.08 0.61 -0.75 4.52 4.48 2k0sA1 MET 118 HB3 0.12 -0.02 0.03 -0.04 2.03 2.12 2k0sA1 MET 118 HG3 -0.00 -0.04 -0.02 -0.04 2.56 2.46 2k0sA1 MET 118 HE3 -0.05 -0.01 -0.00 -0.04 2.10 2.00 2k0sA1 MET 118 HB2 0.08 0.03 0.15 -0.04 2.15 2.36 2k0sA1 MET 118 HG2 0.02 -0.01 0.02 -0.04 2.63 2.62 2k0sA1 PHE 119 H 0.25 0.61 0.12 -0.55 8.34 8.77 2k0sA1 PHE 119 HA 0.11 0.01 0.38 -0.75 4.62 4.37 2k0sA1 PHE 119 HB3 0.13 -0.10 0.01 -0.04 3.06 3.06 2k0sA1 PHE 119 HD2 0.09 0.03 -0.13 -0.04 7.28 7.23 2k0sA1 PHE 119 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 2k0sA1 PHE 119 HZ -0.05 -0.00 -0.06 -0.04 7.32 7.17 2k0sA1 PHE 119 HB2 0.12 0.17 0.10 -0.04 3.15 3.50 2k0sA1 THR 120 H 0.28 0.37 0.06 -0.55 8.28 8.43 2k0sA1 THR 120 HA 0.21 -0.09 0.41 -0.75 4.39 4.16 2k0sA1 THR 120 HB 0.08 0.17 0.06 -0.04 4.32 4.58 2k0sA1 THR 120 HG23 0.12 -0.02 -0.01 -0.04 1.22 1.27 2k0sA1 ASP 121 H 0.04 0.46 -0.36 -0.55 8.40 7.99 2k0sA1 ASP 121 HA -0.05 -0.07 0.37 -0.75 4.63 4.14 2k0sA1 ASP 121 HB3 -0.23 -0.08 0.02 -0.04 2.70 2.37 2k0sA1 ASP 121 HB2 -0.07 0.18 0.33 -0.04 2.71 3.11 2k0sA1 TYR 122 H 0.06 0.54 -0.26 -0.55 8.29 8.08 2k0sA1 TYR 122 HA -0.06 0.05 0.54 -0.75 4.56 4.35 2k0sA1 TYR 122 HB3 -0.15 -0.05 -0.02 -0.04 2.98 2.72 2k0sA1 TYR 122 HD2 -0.08 0.05 -0.01 -0.04 7.15 7.08 2k0sA1 TYR 122 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 2k0sA1 TYR 122 HB2 -0.16 0.15 0.20 -0.04 3.06 3.20 2k0sA1 ARG 123 H -0.01 0.76 0.17 -0.55 8.46 8.83 2k0sA1 ARG 123 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 2k0sA1 ARG 123 HB3 0.12 -0.00 0.12 -0.04 1.80 1.99 2k0sA1 ARG 123 HG3 0.15 -0.00 -0.20 -0.04 1.67 1.58 2k0sA1 ARG 123 HD3 0.26 -0.05 -0.06 -0.04 3.22 3.33 2k0sA1 ARG 123 HB2 -0.16 -0.01 0.08 -0.04 1.90 1.78 2k0sA1 ARG 123 HG2 0.25 -0.03 -0.08 -0.04 1.67 1.77 2k0sA1 ARG 123 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 2k0sA1 ALA 124 H 0.07 0.67 0.03 -0.55 8.40 8.63 2k0sA1 ALA 124 HA 0.06 0.02 0.43 -0.75 4.34 4.09 2k0sA1 ALA 124 HB3 0.04 -0.01 0.10 -0.04 1.41 1.51 2k0sA1 GLU 125 H 0.00 0.48 -0.07 -0.55 8.60 8.46 2k0sA1 GLU 125 HA -0.00 -0.20 0.41 -0.75 4.29 3.75 2k0sA1 GLU 125 HB3 -0.04 0.15 0.19 -0.04 1.99 2.24 2k0sA1 GLU 125 HG3 -0.02 -0.12 0.15 -0.04 2.34 2.31 2k0sA1 GLU 125 HB2 -0.06 0.06 0.26 -0.04 2.09 2.32 2k0sA1 GLU 125 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 2k0sA1 LYS 126 H 0.05 0.34 -0.90 -0.55 8.42 7.36 2k0sA1 LYS 126 HA 0.11 0.03 0.57 -0.75 4.32 4.28 2k0sA1 LYS 126 HB3 0.07 0.20 0.25 -0.04 1.79 2.28 2k0sA1 LYS 126 HG3 0.21 -0.06 -0.15 -0.04 1.46 1.42 2k0sA1 LYS 126 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 2k0sA1 LYS 126 HE3 0.14 -0.01 -0.06 -0.04 2.99 3.02 2k0sA1 LYS 126 HB2 0.09 -0.08 0.05 -0.04 1.87 1.90 2k0sA1 LYS 126 HG2 0.11 -0.01 -0.15 -0.04 1.46 1.37 2k0sA1 LYS 126 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.71 2k0sA1 LYS 126 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.96 2k0sA1 GLU 127 H 0.07 0.65 0.22 -0.55 8.60 8.99 2k0sA1 GLU 127 HA 0.04 -0.01 0.44 -0.75 4.29 4.01 2k0sA1 GLU 127 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 2k0sA1 GLU 127 HG3 0.13 -0.06 -0.01 -0.04 2.34 2.35 2k0sA1 GLU 127 HB2 0.06 0.08 0.18 -0.04 2.09 2.37 2k0sA1 GLU 127 HG2 0.11 -0.01 0.03 -0.04 2.34 2.43 2k0sA1 GLY 128 H 0.03 0.22 -0.62 -0.55 8.43 7.51 2k0sA1 GLY 128 HA2 0.00 0.04 0.15 -0.51 4.01 3.69 2k0sA1 GLY 128 HA3 -0.03 0.16 0.84 -0.51 4.01 4.46 2k0sA1 ARG 129 H 0.01 0.32 -0.08 -0.55 8.46 8.16 2k0sA1 ARG 129 HA -0.00 0.05 0.21 -0.75 4.34 3.85 2k0sA1 ARG 129 HB3 -0.01 -0.08 -0.04 -0.04 1.80 1.63 2k0sA1 ARG 129 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.56 2k0sA1 ARG 129 HD3 -0.01 0.03 -0.21 -0.04 3.22 2.99 2k0sA1 ARG 129 HB2 0.00 -0.02 -0.53 -0.04 1.90 1.31 2k0sA1 ARG 129 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 2k0sA1 ARG 129 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2k0sA1 GLY 130 H -0.01 0.08 -0.25 -0.55 8.43 7.70 2k0sA1 GLY 130 HA2 -0.01 0.06 0.05 -0.51 4.01 3.60 2k0sA1 GLY 130 HA3 -0.02 0.25 0.71 -0.51 4.01 4.45