============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 14 1.040 35.102 -38.204 -74.060 -99.200 -91.000 TRP6 14 1.020 36.200 -39.279 -75.859 -99.200 -91.000 PHE 26 1.000 26.530 -33.592 -57.568 -99.200 -91.000 PHE 35 1.000 46.200 -41.481 -59.400 -99.200 -91.000 TYR 36 0.840 45.115 -34.723 -61.274 -99.200 -91.000 HIS 42 0.900 28.483 -21.653 -60.034 -99.200 -91.000 TYR 45 0.840 30.724 -23.449 -54.310 -99.200 -91.000 PHE 50 1.000 32.121 -33.703 -55.100 -99.200 -91.000 HIS 69 0.900 38.042 -44.682 -59.553 -99.200 -91.000 HIS 77 0.900 40.838 -19.724 -62.248 -99.200 -91.000 PHE 80 1.000 32.776 -20.762 -59.176 -99.200 -91.000 TYR 85 0.840 25.459 -17.516 -64.275 -99.200 -91.000 PHE 87 1.000 37.602 -15.757 -63.721 -99.200 -91.000 PHE 100 1.000 42.923 -44.165 -68.491 -99.200 -91.000 TRP 114 1.040 46.781 -27.842 -83.395 -99.200 -91.000 TRP6 114 1.020 45.226 -29.470 -82.702 -99.200 -91.000 PHE 130 1.000 24.609 -40.660 -67.451 -99.200 -91.000 HIS 134 0.900 11.280 -33.604 -73.371 -99.200 -91.000 TYR 150 0.840 33.455 -24.785 -81.531 -99.200 -91.000 PHE 162 1.000 24.495 -12.598 -65.957 -99.200 -91.000 PHE 169 1.000 32.977 -23.098 -76.172 -99.200 -91.000 TYR 173 0.840 21.851 -27.451 -83.816 -99.200 -91.000 HIS 189 0.900 32.173 -28.100 -76.800 -99.200 -91.000 PHE 193 1.000 43.084 -31.945 -86.556 -99.200 -91.000 TYR 197 0.840 35.735 -37.724 -81.082 -99.200 -91.000 PHE 198 1.000 43.274 -33.073 -79.762 -99.200 -91.000 TRP 205 1.040 26.625 -19.450 -67.942 -99.200 -91.000 TRP6 205 1.020 25.410 -17.602 -68.784 -99.200 -91.000 TYR 215 0.840 22.924 -19.436 -80.229 -99.200 -91.000 TYR 218 0.840 28.637 -25.966 -74.159 -99.200 -91.000 PHE 224 1.000 39.574 -20.853 -67.184 -99.200 -91.000 TRP 227 1.040 43.849 -23.027 -62.660 -99.200 -91.000 TRP6 227 1.020 42.189 -24.710 -62.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0sH1 ILE 16 HA 0.00 -0.23 0.07 -0.75 4.18 3.26 1p0sH1 ILE 16 HB -0.03 -0.01 -0.21 -0.04 1.89 1.60 1p0sH1 ILE 16 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.21 1p0sH1 ILE 16 HG13 -0.01 0.04 -0.30 -0.04 1.21 0.90 1p0sH1 ILE 16 HG23 0.01 0.00 -0.62 -0.04 0.93 0.28 1p0sH1 ILE 16 HD13 0.04 -0.04 -0.25 -0.04 0.88 0.59 1p0sH1 VAL 17 H -0.00 0.56 0.06 -0.55 8.24 8.31 1p0sH1 VAL 17 HA -0.10 0.21 0.84 -0.75 4.13 4.33 1p0sH1 VAL 17 HB 0.00 -0.21 -0.00 -0.04 2.12 1.86 1p0sH1 VAL 17 HG13 -0.03 0.08 -0.17 -0.04 0.97 0.81 1p0sH1 VAL 17 HG23 -0.03 -0.02 -0.64 -0.04 0.95 0.22 1p0sH1 GLY 18 H -0.07 0.21 0.17 -0.55 8.43 8.19 1p0sH1 GLY 18 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1p0sH1 GLY 18 HA3 -0.01 0.07 0.81 -0.51 4.01 4.37 1p0sH1 GLY 19 H 0.00 0.03 0.15 -0.55 8.43 8.06 1p0sH1 GLY 19 HA2 0.01 -0.10 0.40 -0.51 4.01 3.82 1p0sH1 GLY 19 HA3 0.00 0.21 0.42 -0.51 4.01 4.14 1p0sH1 GLN 20 H -0.02 0.61 0.41 -0.55 8.47 8.92 1p0sH1 GLN 20 HA -0.03 0.10 0.61 -0.75 4.36 4.29 1p0sH1 GLN 20 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.15 1p0sH1 GLN 20 HB3 -0.01 0.06 -0.18 -0.04 2.02 1.84 1p0sH1 GLN 20 HG2 -0.01 -0.06 -0.10 -0.04 2.40 2.19 1p0sH1 GLN 20 HG3 -0.03 0.01 -0.38 -0.04 2.39 1.96 1p0sH1 GLN 20 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1p0sH1 GLN 20 HE22 -0.00 0.00 -0.10 -0.04 7.69 7.55 1p0sH1 GLU 21 H -0.04 0.10 0.13 -0.55 8.60 8.25 1p0sH1 GLU 21 HA -0.09 0.10 0.72 -0.75 4.29 4.27 1p0sH1 GLU 21 HB2 -0.06 0.13 -0.04 -0.04 2.09 2.08 1p0sH1 GLU 21 HB3 -0.07 0.01 -0.05 -0.04 1.99 1.84 1p0sH1 GLU 21 HG2 -0.03 -0.08 0.15 -0.04 2.34 2.34 1p0sH1 GLU 21 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 1p0sH1 CYS 22 H -0.12 0.60 0.39 -0.55 8.50 8.83 1p0sH1 CYS 22 HA -0.08 -0.06 0.35 -0.75 4.58 4.04 1p0sH1 CYS 22 HB2 -0.14 0.06 0.08 -0.04 2.97 2.93 1p0sH1 CYS 22 HB3 -0.15 -0.10 0.02 -0.04 2.97 2.70 1p0sH1 LYS 23 H -0.07 0.04 0.16 -0.55 8.42 7.99 1p0sH1 LYS 23 HA -0.05 0.13 0.56 -0.75 4.32 4.21 1p0sH1 LYS 23 HB2 -0.05 -0.04 -0.02 -0.04 1.87 1.71 1p0sH1 LYS 23 HB3 -0.04 0.02 0.07 -0.04 1.79 1.80 1p0sH1 LYS 23 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 1p0sH1 LYS 23 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1p0sH1 LYS 23 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1p0sH1 LYS 23 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.66 1p0sH1 LYS 23 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1p0sH1 LYS 23 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1p0sH1 ASP 24 H -0.05 0.14 0.12 -0.55 8.40 8.06 1p0sH1 ASP 24 HA -0.07 0.05 0.38 -0.75 4.63 4.23 1p0sH1 ASP 24 HB2 -0.04 0.02 0.15 -0.04 2.71 2.80 1p0sH1 ASP 24 HB3 -0.04 0.01 0.11 -0.04 2.70 2.74 1p0sH1 GLY 25 H -0.13 0.16 0.17 -0.55 8.43 8.09 1p0sH1 GLY 25 HA2 -0.15 -0.09 0.36 -0.51 4.01 3.61 1p0sH1 GLY 25 HA3 -0.10 0.18 0.65 -0.51 4.01 4.23 1p0sH1 GLU 26 H -0.17 0.54 -0.18 -0.55 8.60 8.24 1p0sH1 GLU 26 HA -0.22 0.14 0.50 -0.75 4.29 3.96 1p0sH1 GLU 26 HB2 -0.15 0.06 0.13 -0.04 2.09 2.10 1p0sH1 GLU 26 HB3 -0.14 -0.01 -0.06 -0.04 1.99 1.73 1p0sH1 GLU 26 HG2 -0.07 0.04 -0.09 -0.04 2.34 2.18 1p0sH1 GLU 26 HG3 -0.08 0.01 -0.14 -0.04 2.34 2.09 1p0sH1 CYS 27 H -0.34 0.12 -0.11 -0.55 8.50 7.62 1p0sH1 CYS 27 HA -0.94 0.18 0.75 -0.75 4.58 3.81 1p0sH1 CYS 27 HB2 -0.25 0.05 0.14 -0.04 2.97 2.87 1p0sH1 CYS 27 HB3 -0.21 0.01 0.08 -0.04 2.97 2.80 1p0sH1 PRO 28 HA -0.33 0.26 0.28 -0.51 4.44 4.14 1p0sH1 PRO 28 HB2 -0.25 -0.10 -0.10 -0.04 2.28 1.80 1p0sH1 PRO 28 HB3 -0.33 -0.10 -0.06 -0.04 2.02 1.49 1p0sH1 PRO 28 HG2 -1.00 0.09 -0.15 -0.04 2.03 0.93 1p0sH1 PRO 28 HG3 -0.56 0.10 -0.07 -0.04 2.03 1.45 1p0sH1 PRO 28 HD2 -2.74 0.17 -0.13 -0.04 3.68 0.93 1p0sH1 PRO 28 HD3 -0.86 0.22 -0.73 -0.04 3.65 2.23 1p0sH1 TRP 29 H -1.74 0.01 -0.34 -0.55 7.97 5.35 1p0sH1 TRP 29 HA -0.00 0.36 0.81 -0.75 4.62 5.03 1p0sH1 TRP 29 HB2 0.01 -0.13 0.22 -0.04 3.23 3.29 1p0sH1 TRP 29 HB3 -0.03 0.05 0.09 -0.04 3.23 3.30 1p0sH1 TRP 29 HD1 -0.00 0.03 -0.15 -0.04 7.22 7.05 1p0sH1 TRP 29 HE1 -0.09 0.00 -0.07 -0.04 10.20 10.00 1p0sH1 TRP 29 HE3 -0.08 0.13 -0.46 -0.04 7.59 7.14 1p0sH1 TRP 29 HZ2 -0.59 -0.01 0.00 -0.04 7.44 6.81 1p0sH1 TRP 29 HZ3 -0.05 0.03 -0.07 -0.04 7.13 6.99 1p0sH1 TRP 29 HH2 -0.36 -0.02 -0.01 -0.04 7.19 6.76 1p0sH1 GLN 30 H -0.17 0.25 -0.28 -0.55 8.47 7.72 1p0sH1 GLN 30 HA 0.17 0.13 0.63 -0.75 4.36 4.54 1p0sH1 GLN 30 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.16 1p0sH1 GLN 30 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1p0sH1 GLN 30 HG2 0.16 -0.04 -0.06 -0.04 2.40 2.43 1p0sH1 GLN 30 HG3 0.16 0.08 0.01 -0.04 2.39 2.60 1p0sH1 GLN 30 HE21 0.11 0.13 0.07 -0.04 6.97 7.24 1p0sH1 GLN 30 HE22 0.19 0.05 0.14 -0.04 7.69 8.03 1p0sH1 ALA 31 H 0.12 0.40 0.44 -0.55 8.40 8.82 1p0sH1 ALA 31 HA 0.07 0.18 0.73 -0.75 4.34 4.57 1p0sH1 ALA 31 HB3 0.08 -0.03 -0.27 -0.04 1.41 1.15 1p0sH1 LEU 32 H 0.02 0.67 0.29 -0.55 8.37 8.80 1p0sH1 LEU 32 HA -0.04 0.26 1.15 -0.75 4.35 4.97 1p0sH1 LEU 32 HB2 -0.13 -0.01 -0.06 -0.04 1.64 1.40 1p0sH1 LEU 32 HB3 -0.12 -0.05 0.13 -0.04 1.64 1.56 1p0sH1 LEU 32 HG -0.19 0.03 -0.33 -0.04 1.64 1.10 1p0sH1 LEU 32 HD13 -0.17 0.06 0.06 -0.04 0.93 0.83 1p0sH1 LEU 32 HD23 -0.53 -0.03 -0.10 -0.04 0.89 0.20 1p0sH1 LEU 33 H -0.22 0.74 0.27 -0.55 8.37 8.62 1p0sH1 LEU 33 HA -0.04 0.22 0.84 -0.75 4.35 4.61 1p0sH1 LEU 33 HB2 -0.86 -0.14 0.13 -0.04 1.64 0.73 1p0sH1 LEU 33 HB3 -0.48 0.03 -0.04 -0.04 1.64 1.11 1p0sH1 LEU 33 HG -0.12 0.14 -0.28 -0.04 1.64 1.33 1p0sH1 LEU 33 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1p0sH1 LEU 33 HD23 0.15 -0.01 -0.26 -0.04 0.89 0.73 1p0sH1 ILE 34 H 0.07 0.66 0.34 -0.55 8.25 8.78 1p0sH1 ILE 34 HA 0.11 0.30 0.87 -0.75 4.18 4.70 1p0sH1 ILE 34 HB 0.07 -0.06 -0.35 -0.04 1.89 1.51 1p0sH1 ILE 34 HG12 0.06 0.16 -0.05 -0.04 1.49 1.61 1p0sH1 ILE 34 HG13 0.11 -0.08 -0.14 -0.04 1.21 1.05 1p0sH1 ILE 34 HG23 -0.05 -0.01 -0.44 -0.04 0.93 0.39 1p0sH1 ILE 34 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1p0sH1 ASN 35 H 0.27 0.47 0.17 -0.55 8.53 8.89 1p0sH1 ASN 35 HA 0.30 0.26 0.81 -0.75 4.76 5.38 1p0sH1 ASN 35 HB2 0.03 -0.12 0.22 -0.04 2.88 2.97 1p0sH1 ASN 35 HB3 -0.04 0.09 0.04 -0.04 2.79 2.84 1p0sH1 ASN 35 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 1p0sH1 ASN 35 HD22 -0.05 0.06 -0.05 -0.04 7.74 7.66 1p0sH1 GLU 36 H 0.08 0.23 0.22 -0.55 8.60 8.58 1p0sH1 GLU 36 HA 0.06 0.11 0.36 -0.75 4.29 4.07 1p0sH1 GLU 36 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1p0sH1 GLU 36 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1p0sH1 GLU 36 HG2 0.03 0.01 0.05 -0.04 2.34 2.38 1p0sH1 GLU 36 HG3 0.06 0.14 0.08 -0.04 2.34 2.57 1p0sH1 GLU 37 H 0.04 0.03 -0.25 -0.55 8.60 7.87 1p0sH1 GLU 37 HA 0.02 0.15 0.43 -0.75 4.29 4.14 1p0sH1 GLU 37 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1p0sH1 GLU 37 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1p0sH1 GLU 37 HG2 0.02 0.05 0.09 -0.04 2.34 2.46 1p0sH1 GLU 37 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1p0sH1 ASN 38 H 0.06 0.53 -0.90 -0.55 8.53 7.67 1p0sH1 ASN 38 HA 0.05 0.11 0.17 -0.75 4.76 4.34 1p0sH1 ASN 38 HB2 0.02 0.11 -0.31 -0.04 2.88 2.66 1p0sH1 ASN 38 HB3 0.01 -0.04 0.15 -0.04 2.79 2.87 1p0sH1 ASN 38 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1p0sH1 ASN 38 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1p0sH1 GLU 39 H 0.07 -0.07 -0.36 -0.55 8.60 7.70 1p0sH1 GLU 39 HA 0.02 0.20 0.75 -0.75 4.29 4.50 1p0sH1 GLU 39 HB2 0.08 -0.12 -0.03 -0.04 2.09 1.98 1p0sH1 GLU 39 HB3 0.06 0.11 -0.02 -0.04 1.99 2.09 1p0sH1 GLU 39 HG2 0.02 0.03 -0.03 -0.04 2.34 2.33 1p0sH1 GLU 39 HG3 0.03 0.14 -0.18 -0.04 2.34 2.30 1p0sH1 GLY 40 H -0.02 0.14 0.13 -0.55 8.43 8.14 1p0sH1 GLY 40 HA2 -0.06 0.28 0.72 -0.51 4.01 4.45 1p0sH1 GLY 40 HA3 -0.12 0.01 0.29 -0.51 4.01 3.68 1p0sH1 PHE 41 H -0.46 0.48 0.40 -0.55 8.34 8.20 1p0sH1 PHE 41 HA -0.00 0.15 0.85 -0.75 4.62 4.87 1p0sH1 PHE 41 HB2 -0.01 -0.05 0.08 -0.04 3.15 3.13 1p0sH1 PHE 41 HB3 -0.01 0.01 -0.18 -0.04 3.06 2.84 1p0sH1 PHE 41 HD2 -0.03 -0.00 -0.17 -0.04 7.28 7.04 1p0sH1 PHE 41 HE2 -0.11 0.13 -0.38 -0.04 7.38 6.98 1p0sH1 PHE 41 HZ -0.58 0.03 -0.19 -0.04 7.32 6.54 1p0sH1 CYS 42 H -0.50 0.21 0.36 -0.55 8.50 8.03 1p0sH1 CYS 42 HA -0.05 0.12 0.62 -0.75 4.58 4.52 1p0sH1 CYS 42 HB2 -0.54 -0.08 -0.06 -0.04 2.97 2.25 1p0sH1 CYS 42 HB3 -0.13 0.19 0.02 -0.04 2.97 3.01 1p0sH1 GLY 43 H -0.01 0.97 0.24 -0.55 8.43 9.08 1p0sH1 GLY 43 HA2 0.02 0.20 1.06 -0.51 4.01 4.78 1p0sH1 GLY 43 HA3 0.06 -0.03 0.39 -0.51 4.01 3.92 1p0sH1 GLY 44 H 0.09 0.25 0.42 -0.55 8.43 8.64 1p0sH1 GLY 44 HA2 0.09 0.41 0.70 -0.51 4.01 4.70 1p0sH1 GLY 44 HA3 0.08 -0.06 0.35 -0.51 4.01 3.87 1p0sH1 THR 45 H 0.12 0.63 0.39 -0.55 8.28 8.88 1p0sH1 THR 45 HA 0.20 0.35 1.09 -0.75 4.39 5.28 1p0sH1 THR 45 HB 0.12 -0.08 0.10 -0.04 4.32 4.42 1p0sH1 THR 45 HG23 0.11 0.03 -0.00 -0.04 1.22 1.32 1p0sH1 ILE 46 H 0.23 0.63 0.35 -0.55 8.25 8.90 1p0sH1 ILE 46 HA 0.14 0.12 0.75 -0.75 4.18 4.43 1p0sH1 ILE 46 HB 0.20 -0.01 0.13 -0.04 1.89 2.16 1p0sH1 ILE 46 HG12 0.10 -0.05 -0.13 -0.04 1.49 1.37 1p0sH1 ILE 46 HG13 0.14 0.22 -0.19 -0.04 1.21 1.34 1p0sH1 ILE 46 HG23 0.21 -0.01 -0.23 -0.04 0.93 0.87 1p0sH1 ILE 46 HD13 0.11 0.02 -0.08 -0.04 0.88 0.89 1p0sH1 LEU 47 H 0.17 0.62 0.39 -0.55 8.37 9.00 1p0sH1 LEU 47 HA 0.09 0.23 1.00 -0.75 4.35 4.93 1p0sH1 LEU 47 HB2 0.17 0.02 -0.08 -0.04 1.64 1.71 1p0sH1 LEU 47 HB3 0.13 -0.02 -0.05 -0.04 1.64 1.65 1p0sH1 LEU 47 HG 0.08 0.01 -0.06 -0.04 1.64 1.63 1p0sH1 LEU 47 HD13 0.11 0.06 -0.38 -0.04 0.93 0.67 1p0sH1 LEU 47 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 1p0sH1 SER 48 H 0.20 0.41 0.33 -0.55 8.46 8.85 1p0sH1 SER 48 HA 0.33 0.17 0.46 -0.75 4.49 4.69 1p0sH1 SER 48 HB2 0.23 -0.03 0.21 -0.04 3.95 4.33 1p0sH1 SER 48 HB3 0.22 0.23 -0.11 -0.04 3.93 4.23 1p0sH1 GLU 49 H 0.09 0.20 0.17 -0.55 8.60 8.51 1p0sH1 GLU 49 HA -0.39 0.12 0.44 -0.75 4.29 3.71 1p0sH1 GLU 49 HB2 -0.74 -0.04 0.06 -0.04 2.09 1.34 1p0sH1 GLU 49 HB3 -0.65 0.23 0.17 -0.04 1.99 1.70 1p0sH1 GLU 49 HG2 -0.02 -0.11 0.15 -0.04 2.34 2.32 1p0sH1 GLU 49 HG3 -0.17 0.06 0.06 -0.04 2.34 2.25 1p0sH1 PHE 50 H 0.06 -0.04 -0.27 -0.55 8.34 7.54 1p0sH1 PHE 50 HA -0.21 0.27 0.98 -0.75 4.62 4.91 1p0sH1 PHE 50 HB2 -0.33 -0.02 0.03 -0.04 3.15 2.79 1p0sH1 PHE 50 HB3 -0.61 0.02 0.07 -0.04 3.06 2.50 1p0sH1 PHE 50 HD2 -0.12 0.09 -0.07 -0.04 7.28 7.14 1p0sH1 PHE 50 HE2 -0.06 0.07 -0.11 -0.04 7.38 7.24 1p0sH1 PHE 50 HZ -0.05 0.00 0.00 -0.04 7.32 7.23 1p0sH1 TYR 51 H 0.16 -0.04 -0.07 -0.55 8.29 7.79 1p0sH1 TYR 51 HA 0.09 0.62 1.45 -0.75 4.56 5.96 1p0sH1 TYR 51 HB2 0.09 -0.11 0.00 -0.04 3.06 3.01 1p0sH1 TYR 51 HB3 0.07 0.02 -0.05 -0.04 2.98 2.98 1p0sH1 TYR 51 HD2 0.07 -0.01 -0.17 -0.04 7.15 7.00 1p0sH1 TYR 51 HE2 -0.00 0.06 -0.11 -0.04 6.85 6.75 1p0sH1 ILE 52 H 0.23 0.50 0.37 -0.55 8.25 8.80 1p0sH1 ILE 52 HA 0.15 0.25 1.08 -0.75 4.18 4.90 1p0sH1 ILE 52 HB 0.13 -0.09 0.02 -0.04 1.89 1.91 1p0sH1 ILE 52 HG12 0.06 -0.02 -0.42 -0.04 1.49 1.08 1p0sH1 ILE 52 HG13 0.06 -0.02 -0.22 -0.04 1.21 0.99 1p0sH1 ILE 52 HG23 0.11 0.03 -0.26 -0.04 0.93 0.77 1p0sH1 ILE 52 HD13 0.06 0.06 -0.20 -0.04 0.88 0.75 1p0sH1 LEU 53 H 0.14 0.64 0.34 -0.55 8.37 8.95 1p0sH1 LEU 53 HA 0.16 0.21 0.99 -0.75 4.35 4.95 1p0sH1 LEU 53 HB2 0.14 -0.03 0.04 -0.04 1.64 1.74 1p0sH1 LEU 53 HB3 0.13 -0.05 0.14 -0.04 1.64 1.83 1p0sH1 LEU 53 HG 0.12 0.07 -0.08 -0.04 1.64 1.71 1p0sH1 LEU 53 HD13 0.20 0.03 -0.02 -0.04 0.93 1.10 1p0sH1 LEU 53 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.85 1p0sH1 THR 54 H 0.12 0.71 0.42 -0.55 8.28 8.98 1p0sH1 THR 54 HA 0.07 0.28 0.67 -0.75 4.39 4.66 1p0sH1 THR 54 HB 0.08 0.06 -0.18 -0.04 4.32 4.24 1p0sH1 THR 54 HG23 0.09 0.02 -0.35 -0.04 1.22 0.94 1p0sH1 ALA 55 H 0.03 0.19 0.19 -0.55 8.40 8.27 1p0sH1 ALA 55 HA -0.03 0.24 0.58 -0.75 4.34 4.37 1p0sH1 ALA 55 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 1p0sH1 ALA 56 H -0.24 0.14 -0.21 -0.55 8.40 7.55 1p0sH1 ALA 56 HA -0.15 0.14 0.28 -0.75 4.34 3.86 1p0sH1 ALA 56 HB3 -0.87 0.10 0.03 -0.04 1.41 0.63 1p0sH1 HIS 57 H -0.11 0.06 -0.27 -0.55 8.41 7.55 1p0sH1 HIS 57 HA 0.08 0.12 0.36 -0.75 4.63 4.44 1p0sH1 HIS 57 HB2 0.06 -0.05 0.04 -0.04 3.26 3.27 1p0sH1 HIS 57 HB3 0.07 0.04 -0.04 -0.04 3.20 3.23 1p0sH1 HIS 57 HD2 0.29 -0.05 0.03 -0.04 6.97 7.19 1p0sH1 HIS 57 HE1 -0.19 0.33 0.15 -0.04 7.75 8.00 1p0sH1 CYS 58 H 0.08 0.28 -0.59 -0.55 8.50 7.72 1p0sH1 CYS 58 HA 0.18 0.09 0.45 -0.75 4.58 4.53 1p0sH1 CYS 58 HB2 0.03 0.25 -0.02 -0.04 2.97 3.18 1p0sH1 CYS 58 HB3 0.04 0.01 -0.04 -0.04 2.97 2.94 1p0sH1 LEU 59 H 0.13 0.32 -0.53 -0.55 8.37 7.74 1p0sH1 LEU 59 HA -0.13 0.12 0.36 -0.75 4.35 3.94 1p0sH1 LEU 59 HB2 0.04 0.29 0.05 -0.04 1.64 1.97 1p0sH1 LEU 59 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.52 1p0sH1 LEU 59 HG 0.19 -0.00 -0.10 -0.04 1.64 1.69 1p0sH1 LEU 59 HD13 0.05 0.02 -0.24 -0.04 0.93 0.73 1p0sH1 LEU 59 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1p0sH1 TYR 60 H 0.38 0.16 -0.45 -0.55 8.29 7.84 1p0sH1 TYR 60 HA 0.04 0.23 0.69 -0.75 4.56 4.77 1p0sH1 TYR 60 HB2 0.07 0.05 0.02 -0.04 3.06 3.16 1p0sH1 TYR 60 HB3 0.05 -0.01 -0.07 -0.04 2.98 2.91 1p0sH1 TYR 60 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.09 1p0sH1 TYR 60 HE2 0.07 0.03 -0.10 -0.04 6.85 6.81 1p0sH1 GLN 61 H 0.06 0.12 -0.12 -0.55 8.47 7.99 1p0sH1 GLN 61 HA -0.03 0.05 0.34 -0.75 4.36 3.96 1p0sH1 GLN 61 HB2 -0.07 -0.00 0.07 -0.04 2.15 2.10 1p0sH1 GLN 61 HB3 -0.31 0.07 0.04 -0.04 2.02 1.78 1p0sH1 GLN 61 HG2 -0.48 -0.01 -0.36 -0.04 2.40 1.51 1p0sH1 GLN 61 HG3 -0.17 -0.02 -0.01 -0.04 2.39 2.14 1p0sH1 GLN 61 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 1p0sH1 GLN 61 HE22 -0.19 -0.04 -0.06 -0.04 7.69 7.36 1p0sH1 ALA 61 H -0.26 0.20 -0.32 -0.55 8.40 7.48 1p0sH1 ALA 61 HA -0.10 0.12 0.95 -0.75 4.34 4.55 1p0sH1 ALA 61 HB3 -0.18 0.03 -0.11 -0.04 1.41 1.10 1p0sH1 LYS 62 H 0.02 0.15 0.12 -0.55 8.42 8.16 1p0sH1 LYS 62 HA 0.06 0.12 0.31 -0.75 4.32 4.05 1p0sH1 LYS 62 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1p0sH1 LYS 62 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 1p0sH1 LYS 62 HG2 0.03 0.01 -0.04 -0.04 1.46 1.41 1p0sH1 LYS 62 HG3 0.02 0.03 0.09 -0.04 1.46 1.57 1p0sH1 LYS 62 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1p0sH1 LYS 62 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.63 1p0sH1 LYS 62 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1p0sH1 LYS 62 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1p0sH1 ARG 63 H 0.13 0.04 -0.43 -0.55 8.46 7.63 1p0sH1 ARG 63 HA 0.05 0.17 0.60 -0.75 4.34 4.40 1p0sH1 ARG 63 HB2 0.02 0.09 -0.19 -0.04 1.90 1.78 1p0sH1 ARG 63 HB3 0.04 -0.12 -0.01 -0.04 1.80 1.67 1p0sH1 ARG 63 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.59 1p0sH1 ARG 63 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.42 1p0sH1 ARG 63 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.09 1p0sH1 ARG 63 HD3 -0.12 -0.11 0.18 -0.04 3.22 3.13 1p0sH1 PHE 64 H -0.28 0.30 0.14 -0.55 8.34 7.95 1p0sH1 PHE 64 HA 0.11 0.09 0.76 -0.75 4.62 4.83 1p0sH1 PHE 64 HB2 0.28 0.21 0.08 -0.04 3.15 3.67 1p0sH1 PHE 64 HB3 0.27 -0.10 -0.19 -0.04 3.06 3.00 1p0sH1 PHE 64 HD2 0.10 0.05 -0.29 -0.04 7.28 7.10 1p0sH1 PHE 64 HE2 0.07 0.05 -0.14 -0.04 7.38 7.32 1p0sH1 PHE 64 HZ 0.07 -0.04 -0.13 -0.04 7.32 7.18 1p0sH1 LYS 65 H 0.24 0.58 0.27 -0.55 8.42 8.95 1p0sH1 LYS 65 HA 0.00 0.14 0.88 -0.75 4.32 4.59 1p0sH1 LYS 65 HB2 0.07 0.01 -0.07 -0.04 1.87 1.83 1p0sH1 LYS 65 HB3 0.04 0.00 -0.12 -0.04 1.79 1.67 1p0sH1 LYS 65 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.23 1p0sH1 LYS 65 HG3 0.02 -0.04 -0.40 -0.04 1.46 0.99 1p0sH1 LYS 65 HD2 0.02 0.03 -0.16 -0.04 1.69 1.55 1p0sH1 LYS 65 HD3 0.00 -0.01 -0.19 -0.04 1.68 1.44 1p0sH1 LYS 65 HE2 0.00 -0.00 -0.13 -0.04 2.99 2.82 1p0sH1 LYS 65 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1p0sH1 VAL 66 H 0.08 0.82 0.30 -0.55 8.24 8.89 1p0sH1 VAL 66 HA 0.08 0.25 1.07 -0.75 4.13 4.78 1p0sH1 VAL 66 HB 0.08 0.01 0.08 -0.04 2.12 2.25 1p0sH1 VAL 66 HG13 0.06 -0.01 -0.33 -0.04 0.97 0.65 1p0sH1 VAL 66 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 1p0sH1 ARG 67 H 0.02 0.83 0.34 -0.55 8.46 9.10 1p0sH1 ARG 67 HA 0.07 0.35 1.17 -0.75 4.34 5.17 1p0sH1 ARG 67 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 1p0sH1 ARG 67 HB3 -0.03 0.00 0.15 -0.04 1.80 1.87 1p0sH1 ARG 67 HG2 -0.03 -0.12 -0.21 -0.04 1.67 1.28 1p0sH1 ARG 67 HG3 0.02 0.12 -0.07 -0.04 1.67 1.70 1p0sH1 ARG 67 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.97 1p0sH1 ARG 67 HD3 -0.01 0.01 -0.14 -0.04 3.22 3.04 1p0sH1 VAL 68 H 0.09 0.58 0.38 -0.55 8.24 8.74 1p0sH1 VAL 68 HA 0.05 0.22 1.08 -0.75 4.13 4.73 1p0sH1 VAL 68 HB 0.05 0.10 0.07 -0.04 2.12 2.31 1p0sH1 VAL 68 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1p0sH1 VAL 68 HG23 0.08 0.01 -0.01 -0.04 0.95 0.98 1p0sH1 GLY 69 H 0.04 0.33 0.17 -0.55 8.43 8.42 1p0sH1 GLY 69 HA2 0.01 0.21 0.35 -0.51 4.01 4.07 1p0sH1 GLY 69 HA3 0.02 0.30 0.46 -0.51 4.01 4.28 1p0sH1 ASP 70 H 0.05 0.06 -0.59 -0.55 8.40 7.37 1p0sH1 ASP 70 HA 0.05 -0.03 0.34 -0.75 4.63 4.23 1p0sH1 ASP 70 HB2 -0.01 0.01 -0.12 -0.04 2.71 2.55 1p0sH1 ASP 70 HB3 0.02 0.03 -0.17 -0.04 2.70 2.54 1p0sH1 ARG 71 H 0.10 -0.07 0.18 -0.55 8.46 8.11 1p0sH1 ARG 71 HA 0.11 0.18 0.85 -0.75 4.34 4.74 1p0sH1 ARG 71 HB2 0.02 0.14 -0.15 -0.04 1.90 1.87 1p0sH1 ARG 71 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 1p0sH1 ARG 71 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.59 1p0sH1 ARG 71 HG3 -0.04 0.03 0.04 -0.04 1.67 1.66 1p0sH1 ARG 71 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1p0sH1 ARG 71 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1p0sH1 ASN 72 H 0.10 0.02 0.15 -0.55 8.53 8.26 1p0sH1 ASN 72 HA 0.14 0.32 0.94 -0.75 4.76 5.41 1p0sH1 ASN 72 HB2 0.04 0.02 -0.04 -0.04 2.88 2.86 1p0sH1 ASN 72 HB3 0.04 0.09 0.25 -0.04 2.79 3.13 1p0sH1 ASN 72 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1p0sH1 ASN 72 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1p0sH1 THR 73 H 0.17 0.69 0.20 -0.55 8.28 8.80 1p0sH1 THR 73 HA -0.03 0.06 0.37 -0.75 4.39 4.04 1p0sH1 THR 73 HB -0.07 0.00 0.06 -0.04 4.32 4.27 1p0sH1 THR 73 HG23 -0.39 0.00 -0.08 -0.04 1.22 0.72 1p0sH1 GLU 74 H 0.04 0.05 -0.23 -0.55 8.60 7.91 1p0sH1 GLU 74 HA 0.01 0.21 0.77 -0.75 4.29 4.53 1p0sH1 GLU 74 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1p0sH1 GLU 74 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1p0sH1 GLU 74 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 1p0sH1 GLU 74 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 1p0sH1 GLN 75 H 0.03 0.13 -0.21 -0.55 8.47 7.87 1p0sH1 GLN 75 HA 0.01 0.19 0.96 -0.75 4.36 4.77 1p0sH1 GLN 75 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 1p0sH1 GLN 75 HB3 0.01 0.06 -0.14 -0.04 2.02 1.92 1p0sH1 GLN 75 HG2 0.01 -0.05 -0.19 -0.04 2.40 2.14 1p0sH1 GLN 75 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 1p0sH1 GLN 75 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1p0sH1 GLN 75 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 1p0sH1 GLU 76 H 0.01 0.18 0.10 -0.55 8.60 8.34 1p0sH1 GLU 76 HA 0.00 0.04 0.53 -0.75 4.29 4.11 1p0sH1 GLU 76 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1p0sH1 GLU 76 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 1p0sH1 GLU 76 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1p0sH1 GLU 76 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 1p0sH1 GLU 77 H 0.01 0.06 0.18 -0.55 8.60 8.30 1p0sH1 GLU 77 HA 0.00 0.30 1.00 -0.75 4.29 4.84 1p0sH1 GLU 77 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1p0sH1 GLU 77 HB3 0.01 0.02 0.18 -0.04 1.99 2.15 1p0sH1 GLU 77 HG2 0.01 0.06 -0.38 -0.04 2.34 1.99 1p0sH1 GLU 77 HG3 0.01 0.35 -0.38 -0.04 2.34 2.28 1p0sH1 GLY 78 H 0.00 0.10 -0.02 -0.55 8.43 7.96 1p0sH1 GLY 78 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 1p0sH1 GLY 78 HA3 0.00 0.19 0.58 -0.51 4.01 4.27 1p0sH1 GLY 79 H 0.01 0.08 -0.52 -0.55 8.43 7.45 1p0sH1 GLY 79 HA2 0.01 0.14 0.47 -0.51 4.01 4.11 1p0sH1 GLY 79 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1p0sH1 GLU 80 H 0.01 -0.18 -0.28 -0.55 8.60 7.60 1p0sH1 GLU 80 HA 0.02 0.30 0.42 -0.75 4.29 4.28 1p0sH1 GLU 80 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.94 1p0sH1 GLU 80 HB3 0.01 0.03 -0.08 -0.04 1.99 1.91 1p0sH1 GLU 80 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1p0sH1 GLU 80 HG3 0.02 0.07 -0.24 -0.04 2.34 2.14 1p0sH1 ALA 81 H 0.04 0.40 0.29 -0.55 8.40 8.58 1p0sH1 ALA 81 HA -0.01 0.07 0.68 -0.75 4.34 4.32 1p0sH1 ALA 81 HB3 0.07 0.03 -0.03 -0.04 1.41 1.45 1p0sH1 VAL 82 H -0.08 0.20 0.14 -0.55 8.24 7.94 1p0sH1 VAL 82 HA 0.06 0.30 1.14 -0.75 4.13 4.87 1p0sH1 VAL 82 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 1p0sH1 VAL 82 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1p0sH1 VAL 82 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 1p0sH1 HIS 83 H 0.15 0.84 0.34 -0.55 8.41 9.20 1p0sH1 HIS 83 HA -0.02 0.14 1.11 -0.75 4.63 5.11 1p0sH1 HIS 83 HB2 -0.01 0.03 0.12 -0.04 3.26 3.36 1p0sH1 HIS 83 HB3 -0.03 0.02 0.04 -0.04 3.20 3.19 1p0sH1 HIS 83 HD2 -0.02 0.02 -0.34 -0.04 6.97 6.59 1p0sH1 HIS 83 HE1 -0.12 0.21 -0.45 -0.04 7.75 7.34 1p0sH1 GLU 84 H 0.01 0.14 0.20 -0.55 8.60 8.40 1p0sH1 GLU 84 HA -0.02 0.10 0.61 -0.75 4.29 4.23 1p0sH1 GLU 84 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 1p0sH1 GLU 84 HB3 -0.03 0.12 -0.03 -0.04 1.99 2.01 1p0sH1 GLU 84 HG2 -0.03 0.06 0.03 -0.04 2.34 2.35 1p0sH1 GLU 84 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1p0sH1 VAL 85 H -0.12 0.25 0.25 -0.55 8.24 8.07 1p0sH1 VAL 85 HA -0.03 0.14 0.82 -0.75 4.13 4.31 1p0sH1 VAL 85 HB -0.29 0.02 0.10 -0.04 2.12 1.91 1p0sH1 VAL 85 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 1p0sH1 VAL 85 HG23 -0.16 0.00 -0.10 -0.04 0.95 0.66 1p0sH1 GLU 86 H -0.02 0.71 0.34 -0.55 8.60 9.09 1p0sH1 GLU 86 HA -0.03 0.09 0.68 -0.75 4.29 4.27 1p0sH1 GLU 86 HB2 -0.01 -0.06 -0.14 -0.04 2.09 1.84 1p0sH1 GLU 86 HB3 -0.03 0.06 -0.14 -0.04 1.99 1.83 1p0sH1 GLU 86 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.08 1p0sH1 GLU 86 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1p0sH1 VAL 87 H -0.01 0.37 0.24 -0.55 8.24 8.28 1p0sH1 VAL 87 HA -0.00 0.19 0.77 -0.75 4.13 4.34 1p0sH1 VAL 87 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 1p0sH1 VAL 87 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1p0sH1 VAL 87 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.63 1p0sH1 VAL 88 H 0.03 0.24 0.14 -0.55 8.24 8.09 1p0sH1 VAL 88 HA 0.10 0.20 1.02 -0.75 4.13 4.70 1p0sH1 VAL 88 HB 0.06 0.00 0.11 -0.04 2.12 2.25 1p0sH1 VAL 88 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.76 1p0sH1 VAL 88 HG23 0.14 0.01 -0.16 -0.04 0.95 0.90 1p0sH1 ILE 89 H 0.12 0.74 0.26 -0.55 8.25 8.82 1p0sH1 ILE 89 HA 0.09 0.15 0.89 -0.75 4.18 4.55 1p0sH1 ILE 89 HB -0.00 -0.08 0.23 -0.04 1.89 1.99 1p0sH1 ILE 89 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 1p0sH1 ILE 89 HG13 0.06 -0.05 -0.23 -0.04 1.21 0.95 1p0sH1 ILE 89 HG23 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1p0sH1 ILE 89 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 1p0sH1 LYS 90 H 0.15 0.26 0.09 -0.55 8.42 8.37 1p0sH1 LYS 90 HA 0.19 0.12 0.92 -0.75 4.32 4.79 1p0sH1 LYS 90 HB2 0.07 -0.00 -0.02 -0.04 1.87 1.88 1p0sH1 LYS 90 HB3 0.11 0.01 0.10 -0.04 1.79 1.97 1p0sH1 LYS 90 HG2 0.18 0.13 -0.28 -0.04 1.46 1.46 1p0sH1 LYS 90 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 1p0sH1 LYS 90 HD2 0.44 -0.03 -0.13 -0.04 1.69 1.92 1p0sH1 LYS 90 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 1p0sH1 LYS 90 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1p0sH1 LYS 90 HE3 0.13 0.01 -0.06 -0.04 2.99 3.03 1p0sH1 HIS 91 H 0.13 0.41 0.28 -0.55 8.41 8.68 1p0sH1 HIS 91 HA 0.26 -0.00 0.38 -0.75 4.63 4.51 1p0sH1 HIS 91 HB2 -1.00 0.08 0.17 -0.04 3.26 2.48 1p0sH1 HIS 91 HB3 -0.25 0.06 0.24 -0.04 3.20 3.21 1p0sH1 HIS 91 HD2 -2.43 0.03 0.00 -0.04 6.97 4.54 1p0sH1 HIS 91 HE1 -0.24 0.04 -0.01 -0.04 7.75 7.49 1p0sH1 ASN 92 H -0.21 0.10 0.21 -0.55 8.53 8.08 1p0sH1 ASN 92 HA 0.03 0.19 0.37 -0.75 4.76 4.60 1p0sH1 ASN 92 HB2 -0.13 -0.07 0.11 -0.04 2.88 2.75 1p0sH1 ASN 92 HB3 -0.04 0.02 0.11 -0.04 2.79 2.85 1p0sH1 ASN 92 HD21 0.05 0.03 0.04 -0.04 7.03 7.11 1p0sH1 ASN 92 HD22 0.02 -0.05 0.06 -0.04 7.74 7.74 1p0sH1 ARG 93 H 0.12 -0.02 -0.45 -0.55 8.46 7.56 1p0sH1 ARG 93 HA -0.18 0.21 0.77 -0.75 4.34 4.39 1p0sH1 ARG 93 HB2 -0.89 -0.05 -0.01 -0.04 1.90 0.91 1p0sH1 ARG 93 HB3 -1.46 -0.02 0.03 -0.04 1.80 0.30 1p0sH1 ARG 93 HG2 -0.20 0.05 -0.22 -0.04 1.67 1.26 1p0sH1 ARG 93 HG3 -0.14 -0.03 -0.04 -0.04 1.67 1.41 1p0sH1 ARG 93 HD2 -0.45 0.00 0.00 -0.04 3.22 2.74 1p0sH1 ARG 93 HD3 -0.15 0.03 -0.03 -0.04 3.22 3.03 1p0sH1 PHE 94 H 0.23 0.41 -0.14 -0.55 8.34 8.28 1p0sH1 PHE 94 HA 0.11 0.07 0.39 -0.75 4.62 4.44 1p0sH1 PHE 94 HB2 0.05 0.07 0.13 -0.04 3.15 3.36 1p0sH1 PHE 94 HB3 0.05 0.10 0.03 -0.04 3.06 3.21 1p0sH1 PHE 94 HD2 0.05 0.09 -0.37 -0.04 7.28 7.00 1p0sH1 PHE 94 HE2 -0.31 0.00 -0.23 -0.04 7.38 6.79 1p0sH1 PHE 94 HZ -2.34 0.00 -0.17 -0.04 7.32 4.76 1p0sH1 THR 95 H -1.08 0.32 0.13 -0.55 8.28 7.10 1p0sH1 THR 95 HA -0.27 0.16 0.67 -0.75 4.39 4.20 1p0sH1 THR 95 HB -0.15 0.17 -0.10 -0.04 4.32 4.20 1p0sH1 THR 95 HG23 -0.21 -0.02 -0.00 -0.04 1.22 0.95 1p0sH1 LYS 96 H -0.29 0.21 0.08 -0.55 8.42 7.87 1p0sH1 LYS 96 HA -0.53 0.14 0.37 -0.75 4.32 3.53 1p0sH1 LYS 96 HB2 -0.32 0.04 0.11 -0.04 1.87 1.65 1p0sH1 LYS 96 HB3 -0.81 0.02 0.07 -0.04 1.79 1.02 1p0sH1 LYS 96 HG2 -0.13 -0.07 0.03 -0.04 1.46 1.25 1p0sH1 LYS 96 HG3 -0.15 0.03 -0.23 -0.04 1.46 1.07 1p0sH1 LYS 96 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 1p0sH1 LYS 96 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.56 1p0sH1 LYS 96 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1p0sH1 LYS 96 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1p0sH1 GLU 97 H -0.26 -0.03 -0.54 -0.55 8.60 7.23 1p0sH1 GLU 97 HA -0.18 0.14 0.50 -0.75 4.29 4.00 1p0sH1 GLU 97 HB2 -0.14 -0.01 -0.04 -0.04 2.09 1.86 1p0sH1 GLU 97 HB3 -0.12 0.02 0.08 -0.04 1.99 1.92 1p0sH1 GLU 97 HG2 -0.12 -0.09 -0.02 -0.04 2.34 2.07 1p0sH1 GLU 97 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.23 1p0sH1 THR 98 H -0.33 0.44 -0.19 -0.55 8.28 7.65 1p0sH1 THR 98 HA -0.38 0.24 0.93 -0.75 4.39 4.42 1p0sH1 THR 98 HB -0.06 -0.16 0.15 -0.04 4.32 4.22 1p0sH1 THR 98 HG23 -0.09 0.01 -0.20 -0.04 1.22 0.90 1p0sH1 TYR 99 H -0.10 0.07 0.14 -0.55 8.29 7.85 1p0sH1 TYR 99 HA 0.06 0.25 0.78 -0.75 4.56 4.90 1p0sH1 TYR 99 HB2 -0.43 -0.02 0.02 -0.04 3.06 2.59 1p0sH1 TYR 99 HB3 -0.63 -0.02 0.02 -0.04 2.98 2.31 1p0sH1 TYR 99 HD2 -0.71 0.00 -0.04 -0.04 7.15 6.36 1p0sH1 TYR 99 HE2 -1.12 0.01 -0.03 -0.04 6.85 5.67 1p0sH1 ASP 100 H 0.07 0.00 -0.01 -0.55 8.40 7.91 1p0sH1 ASP 100 HA 0.02 0.03 0.41 -0.75 4.63 4.34 1p0sH1 ASP 100 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.71 1p0sH1 ASP 100 HB3 -0.02 0.11 -0.08 -0.04 2.70 2.67 1p0sH1 PHE 101 H -0.28 0.09 0.09 -0.55 8.34 7.68 1p0sH1 PHE 101 HA -0.07 0.03 0.24 -0.75 4.62 4.07 1p0sH1 PHE 101 HB2 0.15 0.22 -0.22 -0.04 3.15 3.26 1p0sH1 PHE 101 HB3 -0.18 -0.06 0.08 -0.04 3.06 2.86 1p0sH1 PHE 101 HD2 -0.01 0.09 -0.24 -0.04 7.28 7.07 1p0sH1 PHE 101 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 1p0sH1 PHE 101 HZ 0.06 0.02 -0.03 -0.04 7.32 7.32 1p0sH1 ASP 102 H 0.12 0.13 -0.34 -0.55 8.40 7.75 1p0sH1 ASP 102 HA -0.12 0.06 0.42 -0.75 4.63 4.23 1p0sH1 ASP 102 HB2 0.29 0.36 0.08 -0.04 2.71 3.40 1p0sH1 ASP 102 HB3 0.11 -0.04 0.22 -0.04 2.70 2.95 1p0sH1 ILE 103 H -0.31 0.61 0.41 -0.55 8.25 8.42 1p0sH1 ILE 103 HA -0.14 0.26 0.87 -0.75 4.18 4.41 1p0sH1 ILE 103 HB -0.55 0.01 -0.30 -0.04 1.89 1.01 1p0sH1 ILE 103 HG12 0.01 -0.00 -0.22 -0.04 1.49 1.23 1p0sH1 ILE 103 HG13 -0.01 0.08 0.12 -0.04 1.21 1.36 1p0sH1 ILE 103 HG23 -1.24 -0.00 -0.13 -0.04 0.93 -0.48 1p0sH1 ILE 103 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.62 1p0sH1 ALA 104 H 0.06 0.60 0.32 -0.55 8.40 8.83 1p0sH1 ALA 104 HA 0.38 0.18 0.75 -0.75 4.34 4.89 1p0sH1 ALA 104 HB3 0.07 0.00 -0.24 -0.04 1.41 1.20 1p0sH1 VAL 105 H 0.27 0.60 0.35 -0.55 8.24 8.91 1p0sH1 VAL 105 HA 0.18 0.30 1.08 -0.75 4.13 4.93 1p0sH1 VAL 105 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 1p0sH1 VAL 105 HG13 0.07 0.00 -0.23 -0.04 0.97 0.78 1p0sH1 VAL 105 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.86 1p0sH1 LEU 106 H 0.20 0.60 0.39 -0.55 8.37 9.02 1p0sH1 LEU 106 HA 0.14 0.22 1.13 -0.75 4.35 5.10 1p0sH1 LEU 106 HB2 0.14 -0.06 0.06 -0.04 1.64 1.73 1p0sH1 LEU 106 HB3 0.11 0.03 -0.04 -0.04 1.64 1.70 1p0sH1 LEU 106 HG 0.17 0.01 -0.32 -0.04 1.64 1.47 1p0sH1 LEU 106 HD13 0.27 -0.00 -0.21 -0.04 0.93 0.94 1p0sH1 LEU 106 HD23 0.21 0.03 -0.17 -0.04 0.89 0.92 1p0sH1 ARG 107 H 0.08 0.68 0.36 -0.55 8.46 9.03 1p0sH1 ARG 107 HA -0.27 0.33 0.94 -0.75 4.34 4.59 1p0sH1 ARG 107 HB2 0.10 0.03 0.03 -0.04 1.90 2.02 1p0sH1 ARG 107 HB3 0.01 -0.14 0.22 -0.04 1.80 1.85 1p0sH1 ARG 107 HG2 -0.08 -0.07 -0.10 -0.04 1.67 1.37 1p0sH1 ARG 107 HG3 -0.12 0.23 -0.24 -0.04 1.67 1.49 1p0sH1 ARG 107 HD2 -0.71 0.01 -0.00 -0.04 3.22 2.47 1p0sH1 ARG 107 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 1p0sH1 LEU 108 H -0.06 0.68 0.30 -0.55 8.37 8.75 1p0sH1 LEU 108 HA 0.02 0.09 0.80 -0.75 4.35 4.51 1p0sH1 LEU 108 HB2 -0.02 0.05 0.06 -0.04 1.64 1.68 1p0sH1 LEU 108 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1p0sH1 LEU 108 HG -0.04 0.08 -0.21 -0.04 1.64 1.44 1p0sH1 LEU 108 HD13 -0.25 0.02 -0.10 -0.04 0.93 0.56 1p0sH1 LEU 108 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 1p0sH1 LYS 109 H 0.05 0.77 0.28 -0.55 8.42 8.97 1p0sH1 LYS 109 HA 0.04 0.04 0.43 -0.75 4.32 4.09 1p0sH1 LYS 109 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1p0sH1 LYS 109 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1p0sH1 LYS 109 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1p0sH1 LYS 109 HG3 -0.01 -0.01 -0.58 -0.04 1.46 0.82 1p0sH1 LYS 109 HD2 -0.02 -0.04 -0.12 -0.04 1.69 1.47 1p0sH1 LYS 109 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1p0sH1 LYS 109 HE2 -0.03 0.11 -0.02 -0.04 2.99 3.00 1p0sH1 LYS 109 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1p0sH1 THR 110 H 0.14 0.08 0.02 -0.55 8.28 7.96 1p0sH1 THR 110 HA 0.13 0.22 0.90 -0.75 4.39 4.89 1p0sH1 THR 110 HB 0.02 0.09 0.02 -0.04 4.32 4.40 1p0sH1 THR 110 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1p0sH1 PRO 111 HA -0.99 0.22 0.41 -0.51 4.44 3.57 1p0sH1 PRO 111 HB2 -0.59 0.08 -0.02 -0.04 2.28 1.71 1p0sH1 PRO 111 HB3 -1.62 -0.04 0.02 -0.04 2.02 0.33 1p0sH1 PRO 111 HG2 -0.17 0.03 0.07 -0.04 2.03 1.91 1p0sH1 PRO 111 HG3 -0.10 0.00 0.06 -0.04 2.03 1.96 1p0sH1 PRO 111 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1p0sH1 PRO 111 HD3 0.17 0.16 0.15 -0.04 3.65 4.09 1p0sH1 ILE 112 H -0.53 0.77 0.42 -0.55 8.25 8.36 1p0sH1 ILE 112 HA -0.31 0.04 0.40 -0.75 4.18 3.55 1p0sH1 ILE 112 HB -0.35 -0.11 0.09 -0.04 1.89 1.47 1p0sH1 ILE 112 HG12 -0.70 -0.04 -0.02 -0.04 1.49 0.69 1p0sH1 ILE 112 HG13 -0.51 0.19 0.12 -0.04 1.21 0.96 1p0sH1 ILE 112 HG23 -0.06 -0.02 -0.28 -0.04 0.93 0.53 1p0sH1 ILE 112 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1p0sH1 THR 113 H -0.06 0.18 0.07 -0.55 8.28 7.91 1p0sH1 THR 113 HA -0.27 0.12 0.90 -0.75 4.39 4.38 1p0sH1 THR 113 HB -0.08 0.02 0.00 -0.04 4.32 4.22 1p0sH1 THR 113 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 1p0sH1 PHE 114 H -0.42 0.10 0.03 -0.55 8.34 7.50 1p0sH1 PHE 114 HA -0.01 0.23 0.46 -0.75 4.62 4.54 1p0sH1 PHE 114 HB2 -0.00 -0.08 0.12 -0.04 3.15 3.15 1p0sH1 PHE 114 HB3 0.00 0.06 0.08 -0.04 3.06 3.16 1p0sH1 PHE 114 HD2 -0.01 0.07 -0.10 -0.04 7.28 7.20 1p0sH1 PHE 114 HE2 -0.00 -0.00 -0.16 -0.04 7.38 7.17 1p0sH1 PHE 114 HZ 0.01 -0.20 -0.21 -0.04 7.32 6.87 1p0sH1 ARG 115 H 0.13 0.50 0.31 -0.55 8.46 8.85 1p0sH1 ARG 115 HA 0.06 0.04 0.45 -0.75 4.34 4.13 1p0sH1 ARG 115 HB2 0.02 -0.24 0.20 -0.04 1.90 1.84 1p0sH1 ARG 115 HB3 0.04 0.08 0.06 -0.04 1.80 1.94 1p0sH1 ARG 115 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.50 1p0sH1 ARG 115 HG3 0.06 0.10 -0.11 -0.04 1.67 1.68 1p0sH1 ARG 115 HD2 0.02 0.16 -0.15 -0.04 3.22 3.21 1p0sH1 ARG 115 HD3 0.02 -0.12 -0.00 -0.04 3.22 3.07 1p0sH1 MET 116 H 0.01 0.13 0.12 -0.55 8.47 8.19 1p0sH1 MET 116 HA -0.02 -0.01 0.43 -0.75 4.52 4.17 1p0sH1 MET 116 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1p0sH1 MET 116 HB3 -0.01 0.04 0.13 -0.04 2.03 2.16 1p0sH1 MET 116 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.55 1p0sH1 MET 116 HG3 -0.03 0.01 -0.22 -0.04 2.56 2.28 1p0sH1 MET 116 HE3 -0.04 -0.01 -0.19 -0.04 2.10 1.81 1p0sH1 ASN 117 H -0.08 0.10 0.22 -0.55 8.53 8.23 1p0sH1 ASN 117 HA -0.15 -0.11 0.34 -0.75 4.76 4.09 1p0sH1 ASN 117 HB2 -0.05 -0.11 -0.42 -0.04 2.88 2.25 1p0sH1 ASN 117 HB3 -0.04 0.23 0.19 -0.04 2.79 3.13 1p0sH1 ASN 117 HD21 -0.09 -0.01 -0.07 -0.04 7.03 6.82 1p0sH1 ASN 117 HD22 -0.07 0.08 0.15 -0.04 7.74 7.85 1p0sH1 VAL 118 H -0.03 0.49 -0.25 -0.55 8.24 7.89 1p0sH1 VAL 118 HA -0.01 0.37 0.83 -0.75 4.13 4.57 1p0sH1 VAL 118 HB 0.08 -0.15 0.05 -0.04 2.12 2.06 1p0sH1 VAL 118 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 1p0sH1 VAL 118 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 1p0sH1 ALA 119 H -0.05 0.49 -0.01 -0.55 8.40 8.29 1p0sH1 ALA 119 HA -0.44 0.10 0.61 -0.75 4.34 3.86 1p0sH1 ALA 119 HB3 -0.11 0.00 -0.09 -0.04 1.41 1.18 1p0sH1 PRO 120 HA 0.17 0.15 0.73 -0.51 4.44 4.99 1p0sH1 PRO 120 HB2 0.03 0.24 -0.22 -0.04 2.28 2.29 1p0sH1 PRO 120 HB3 0.09 -0.13 -0.48 -0.04 2.02 1.46 1p0sH1 PRO 120 HG2 -0.18 0.04 -0.06 -0.04 2.03 1.79 1p0sH1 PRO 120 HG3 -0.20 -0.04 -0.13 -0.04 2.03 1.62 1p0sH1 PRO 120 HD2 -0.78 0.07 0.14 -0.04 3.68 3.07 1p0sH1 PRO 120 HD3 -1.68 0.09 -0.02 -0.04 3.65 2.01 1p0sH1 ALA 121 H 0.06 0.41 0.29 -0.55 8.40 8.62 1p0sH1 ALA 121 HA -0.45 0.09 0.62 -0.75 4.34 3.85 1p0sH1 ALA 121 HB3 -0.52 -0.03 0.07 -0.04 1.41 0.89 1p0sH1 CYS 122 H -0.41 0.44 0.33 -0.55 8.50 8.32 1p0sH1 CYS 122 HA -0.17 0.23 0.86 -0.75 4.58 4.75 1p0sH1 CYS 122 HB2 -1.03 -0.01 0.01 -0.04 2.97 1.91 1p0sH1 CYS 122 HB3 -0.48 0.03 -0.04 -0.04 2.97 2.44 1p0sH1 LEU 123 H -0.04 0.20 0.18 -0.55 8.37 8.16 1p0sH1 LEU 123 HA 0.12 0.16 0.81 -0.75 4.35 4.68 1p0sH1 LEU 123 HB2 0.05 -0.03 0.15 -0.04 1.64 1.78 1p0sH1 LEU 123 HB3 0.10 0.04 0.02 -0.04 1.64 1.76 1p0sH1 LEU 123 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1p0sH1 LEU 123 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 1p0sH1 LEU 123 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 1p0sH1 PRO 124 HA 0.39 0.11 0.58 -0.51 4.44 5.00 1p0sH1 PRO 124 HB2 0.35 -0.00 -0.02 -0.04 2.28 2.57 1p0sH1 PRO 124 HB3 0.43 0.05 0.00 -0.04 2.02 2.47 1p0sH1 PRO 124 HG2 0.18 -0.06 -0.08 -0.04 2.03 2.03 1p0sH1 PRO 124 HG3 0.19 0.08 0.00 -0.04 2.03 2.26 1p0sH1 PRO 124 HD2 0.20 0.09 0.25 -0.04 3.68 4.17 1p0sH1 PRO 124 HD3 0.35 0.20 0.16 -0.04 3.65 4.32 1p0sH1 GLU 124 H 0.16 0.12 0.13 -0.55 8.60 8.47 1p0sH1 GLU 124 HA 0.08 0.14 0.56 -0.75 4.29 4.32 1p0sH1 GLU 124 HB2 -0.02 0.13 0.12 -0.04 2.09 2.29 1p0sH1 GLU 124 HB3 0.10 -0.09 0.14 -0.04 1.99 2.11 1p0sH1 GLU 124 HG2 0.05 -0.05 0.08 -0.04 2.34 2.39 1p0sH1 GLU 124 HG3 0.01 0.12 0.05 -0.04 2.34 2.48 1p0sH1 ARG 125 H 0.08 0.20 0.15 -0.55 8.46 8.34 1p0sH1 ARG 125 HA 0.07 0.11 0.34 -0.75 4.34 4.11 1p0sH1 ARG 125 HB2 0.06 0.04 0.18 -0.04 1.90 2.14 1p0sH1 ARG 125 HB3 0.05 -0.07 0.19 -0.04 1.80 1.93 1p0sH1 ARG 125 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.60 1p0sH1 ARG 125 HG3 0.02 -0.04 -0.16 -0.04 1.67 1.45 1p0sH1 ARG 125 HD2 0.05 0.07 0.18 -0.04 3.22 3.47 1p0sH1 ARG 125 HD3 0.04 -0.06 0.06 -0.04 3.22 3.22 1p0sH1 ASP 126 H 0.05 0.13 -0.02 -0.55 8.40 8.02 1p0sH1 ASP 126 HA -0.01 0.10 0.43 -0.75 4.63 4.40 1p0sH1 ASP 126 HB2 0.06 -0.03 0.07 -0.04 2.71 2.77 1p0sH1 ASP 126 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 1p0sH1 TRP 127 H 0.21 0.05 -0.25 -0.55 7.97 7.43 1p0sH1 TRP 127 HA -0.13 0.08 0.36 -0.75 4.62 4.18 1p0sH1 TRP 127 HB2 -0.11 -0.02 0.10 -0.04 3.23 3.16 1p0sH1 TRP 127 HB3 -0.15 0.05 0.09 -0.04 3.23 3.18 1p0sH1 TRP 127 HD1 -0.15 0.01 0.03 -0.04 7.22 7.06 1p0sH1 TRP 127 HE1 -0.31 0.04 -0.00 -0.04 10.20 9.89 1p0sH1 TRP 127 HE3 -0.35 -0.05 -0.11 -0.04 7.59 7.05 1p0sH1 TRP 127 HZ2 -1.74 0.03 -0.04 -0.04 7.44 5.65 1p0sH1 TRP 127 HZ3 -1.66 0.03 -0.07 -0.04 7.13 5.40 1p0sH1 TRP 127 HH2 -1.43 0.08 -0.06 -0.04 7.19 5.74 1p0sH1 ALA 128 H 0.06 0.57 -0.28 -0.55 8.40 8.21 1p0sH1 ALA 128 HA -0.49 -0.04 0.62 -0.75 4.34 3.67 1p0sH1 ALA 128 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1p0sH1 GLU 129 H -0.10 0.58 0.09 -0.55 8.60 8.62 1p0sH1 GLU 129 HA -0.17 0.01 0.41 -0.75 4.29 3.79 1p0sH1 GLU 129 HB2 -0.08 0.06 0.20 -0.04 2.09 2.23 1p0sH1 GLU 129 HB3 -0.10 0.01 0.00 -0.04 1.99 1.86 1p0sH1 GLU 129 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 1p0sH1 GLU 129 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1p0sH1 SER 130 H -0.22 0.42 -0.27 -0.55 8.46 7.84 1p0sH1 SER 130 HA -0.19 0.16 0.69 -0.75 4.49 4.39 1p0sH1 SER 130 HB2 -0.14 -0.02 0.03 -0.04 3.95 3.78 1p0sH1 SER 130 HB3 -0.12 -0.02 0.04 -0.04 3.93 3.79 1p0sH1 THR 131 H -0.62 0.42 -0.02 -0.55 8.28 7.51 1p0sH1 THR 131 HA -0.42 0.21 0.97 -0.75 4.39 4.40 1p0sH1 THR 131 HB -2.06 0.06 0.18 -0.04 4.32 2.47 1p0sH1 THR 131 HG23 -0.64 -0.01 -0.05 -0.04 1.22 0.48 1p0sH1 LEU 131 H -0.72 0.17 0.30 -0.55 8.37 7.57 1p0sH1 LEU 131 HA -0.37 0.14 0.65 -0.75 4.35 4.02 1p0sH1 LEU 131 HB2 -0.40 -0.08 0.27 -0.04 1.64 1.39 1p0sH1 LEU 131 HB3 -0.19 0.03 -0.04 -0.04 1.64 1.39 1p0sH1 LEU 131 HG -0.21 0.07 -0.03 -0.04 1.64 1.42 1p0sH1 LEU 131 HD13 -1.16 0.02 -0.15 -0.04 0.93 -0.39 1p0sH1 LEU 131 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 1p0sH1 MET 131 H -0.36 0.74 0.12 -0.55 8.47 8.42 1p0sH1 MET 131 HA -0.72 0.04 0.33 -0.75 4.52 3.41 1p0sH1 MET 131 HB2 -0.32 0.22 0.09 -0.04 2.15 2.10 1p0sH1 MET 131 HB3 -0.41 -0.03 0.03 -0.04 2.03 1.59 1p0sH1 MET 131 HG2 -0.22 0.04 -0.19 -0.04 2.63 2.21 1p0sH1 MET 131 HG3 -0.19 -0.06 -0.02 -0.04 2.56 2.25 1p0sH1 MET 131 HE3 -0.61 0.00 -0.04 -0.04 2.10 1.42 1p0sH1 THR 132 H -0.39 0.04 -0.72 -0.55 8.28 6.66 1p0sH1 THR 132 HA -0.33 0.03 0.44 -0.75 4.39 3.78 1p0sH1 THR 132 HB -0.20 -0.09 0.05 -0.04 4.32 4.05 1p0sH1 THR 132 HG23 -0.22 -0.01 -0.01 -0.04 1.22 0.93 1p0sH1 GLN 133 H -0.38 0.26 -0.52 -0.55 8.47 7.28 1p0sH1 GLN 133 HA -0.13 -0.05 0.36 -0.75 4.36 3.79 1p0sH1 GLN 133 HB2 -0.16 0.22 0.25 -0.04 2.15 2.42 1p0sH1 GLN 133 HB3 0.01 0.05 0.01 -0.04 2.02 2.06 1p0sH1 GLN 133 HG2 0.01 0.06 0.16 -0.04 2.40 2.59 1p0sH1 GLN 133 HG3 -0.01 -0.33 0.24 -0.04 2.39 2.24 1p0sH1 GLN 133 HE21 -0.00 -0.06 0.08 -0.04 6.97 6.95 1p0sH1 GLN 133 HE22 -0.03 -0.06 0.11 -0.04 7.69 7.66 1p0sH1 LYS 134 H -0.00 -0.00 0.21 -0.55 8.42 8.07 1p0sH1 LYS 134 HA 0.01 0.24 0.81 -0.75 4.32 4.63 1p0sH1 LYS 134 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1p0sH1 LYS 134 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 1p0sH1 LYS 134 HG2 0.00 0.01 0.11 -0.04 1.46 1.55 1p0sH1 LYS 134 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1p0sH1 LYS 134 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1p0sH1 LYS 134 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1p0sH1 LYS 134 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.86 1p0sH1 LYS 134 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1p0sH1 THR 135 H 0.08 0.03 0.15 -0.55 8.28 8.00 1p0sH1 THR 135 HA -0.02 0.26 1.06 -0.75 4.39 4.93 1p0sH1 THR 135 HB -0.03 -0.04 -0.07 -0.04 4.32 4.14 1p0sH1 THR 135 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1p0sH1 GLY 136 H -0.14 0.38 0.31 -0.55 8.43 8.43 1p0sH1 GLY 136 HA2 -0.09 0.07 0.78 -0.51 4.01 4.26 1p0sH1 GLY 136 HA3 -0.38 0.06 0.27 -0.51 4.01 3.44 1p0sH1 ILE 137 H -0.22 0.84 0.34 -0.55 8.25 8.65 1p0sH1 ILE 137 HA -0.04 0.33 1.17 -0.75 4.18 4.89 1p0sH1 ILE 137 HB 0.08 -0.07 0.06 -0.04 1.89 1.92 1p0sH1 ILE 137 HG12 0.14 -0.04 -0.12 -0.04 1.49 1.42 1p0sH1 ILE 137 HG13 0.22 0.00 -0.12 -0.04 1.21 1.28 1p0sH1 ILE 137 HG23 0.05 0.01 -0.19 -0.04 0.93 0.77 1p0sH1 ILE 137 HD13 0.07 0.04 -0.29 -0.04 0.88 0.66 1p0sH1 VAL 138 H 0.01 0.71 0.35 -0.55 8.24 8.77 1p0sH1 VAL 138 HA 0.11 0.37 1.03 -0.75 4.13 4.89 1p0sH1 VAL 138 HB 0.24 -0.05 -0.08 -0.04 2.12 2.18 1p0sH1 VAL 138 HG13 0.12 0.03 -0.14 -0.04 0.97 0.94 1p0sH1 VAL 138 HG23 0.27 0.02 -0.07 -0.04 0.95 1.13 1p0sH1 SER 139 H 0.12 0.39 0.26 -0.55 8.46 8.69 1p0sH1 SER 139 HA 0.01 0.20 0.80 -0.75 4.49 4.75 1p0sH1 SER 139 HB2 -0.04 0.10 0.14 -0.04 3.95 4.11 1p0sH1 SER 139 HB3 0.03 -0.07 -0.13 -0.04 3.93 3.72 1p0sH1 GLY 140 H -0.10 0.69 0.38 -0.55 8.43 8.86 1p0sH1 GLY 140 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 1p0sH1 GLY 140 HA3 0.05 0.07 0.67 -0.51 4.01 4.29 1p0sH1 PHE 141 H 0.34 0.18 0.07 -0.55 8.34 8.38 1p0sH1 PHE 141 HA -0.00 0.25 0.76 -0.75 4.62 4.88 1p0sH1 PHE 141 HB2 -0.00 -0.03 -0.03 -0.04 3.15 3.05 1p0sH1 PHE 141 HB3 0.00 0.20 0.10 -0.04 3.06 3.33 1p0sH1 PHE 141 HD2 -0.00 0.07 -0.21 -0.04 7.28 7.10 1p0sH1 PHE 141 HE2 -0.01 -0.02 -0.31 -0.04 7.38 7.00 1p0sH1 PHE 141 HZ -0.02 0.18 -0.41 -0.04 7.32 7.03 1p0sH1 GLY 142 H 0.08 -0.03 -0.45 -0.55 8.43 7.48 1p0sH1 GLY 142 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1p0sH1 GLY 142 HA3 0.05 -0.04 -0.01 -0.51 4.01 3.50 1p0sH1 ARG 143 H 0.04 0.48 0.01 -0.55 8.46 8.43 1p0sH1 ARG 143 HA 0.03 0.26 0.15 -0.75 4.34 4.03 1p0sH1 ARG 143 HB2 0.02 -0.08 -0.21 -0.04 1.90 1.59 1p0sH1 ARG 143 HB3 0.04 -0.29 -0.22 -0.04 1.80 1.29 1p0sH1 ARG 143 HG2 0.04 0.02 -0.21 -0.04 1.67 1.47 1p0sH1 ARG 143 HG3 0.03 -0.02 -0.05 -0.04 1.67 1.59 1p0sH1 ARG 143 HD2 0.05 -0.22 -0.46 -0.04 3.22 2.55 1p0sH1 ARG 143 HD3 0.04 0.07 -0.20 -0.04 3.22 3.09 1p0sH1 THR 144 H -0.04 0.08 0.07 -0.55 8.28 7.84 1p0sH1 THR 144 HA -0.12 0.56 0.55 -0.75 4.39 4.62 1p0sH1 THR 144 HB -0.23 0.03 0.21 -0.04 4.32 4.28 1p0sH1 THR 144 HG23 -0.05 0.06 -0.03 -0.04 1.22 1.16 1p0sH1 HIS 145 H -0.01 -0.11 -0.26 -0.55 8.41 7.48 1p0sH1 HIS 145 HA 0.01 0.32 0.84 -0.75 4.63 5.04 1p0sH1 HIS 145 HB2 0.01 -0.32 0.15 -0.04 3.26 3.06 1p0sH1 HIS 145 HB3 0.01 0.06 0.01 -0.04 3.20 3.23 1p0sH1 HIS 145 HD2 0.01 -0.09 -0.05 -0.04 6.97 6.79 1p0sH1 HIS 145 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 1p0sH1 GLU 147 H 0.13 -0.26 0.11 -0.55 8.60 8.03 1p0sH1 GLU 147 HA 0.04 0.05 0.27 -0.75 4.29 3.89 1p0sH1 GLU 147 HB2 0.04 0.38 0.30 -0.04 2.09 2.76 1p0sH1 GLU 147 HB3 0.05 -0.06 -0.12 -0.04 1.99 1.82 1p0sH1 GLU 147 HG2 0.02 0.02 -0.21 -0.04 2.34 2.13 1p0sH1 GLU 147 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 1p0sH1 LYS 148 H 0.07 0.11 0.13 -0.55 8.42 8.18 1p0sH1 LYS 148 HA 0.03 0.27 0.88 -0.75 4.32 4.74 1p0sH1 LYS 148 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 1p0sH1 LYS 148 HB3 0.02 0.04 0.00 -0.04 1.79 1.80 1p0sH1 LYS 148 HG2 0.02 -0.13 0.02 -0.04 1.46 1.33 1p0sH1 LYS 148 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1p0sH1 LYS 148 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1p0sH1 LYS 148 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1p0sH1 LYS 148 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.84 1p0sH1 LYS 148 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1p0sH1 GLY 149 H 0.10 -0.38 -0.05 -0.55 8.43 7.55 1p0sH1 GLY 149 HA2 0.06 0.20 0.54 -0.51 4.01 4.30 1p0sH1 GLY 149 HA3 0.15 -0.04 0.37 -0.51 4.01 3.98 1p0sH1 ARG 150 H 0.08 0.12 0.13 -0.55 8.46 8.24 1p0sH1 ARG 150 HA 0.05 0.22 0.84 -0.75 4.34 4.70 1p0sH1 ARG 150 HB2 0.04 0.00 -0.00 -0.04 1.90 1.90 1p0sH1 ARG 150 HB3 0.05 0.01 0.03 -0.04 1.80 1.85 1p0sH1 ARG 150 HG2 0.04 -0.34 0.18 -0.04 1.67 1.51 1p0sH1 ARG 150 HG3 0.03 0.01 0.06 -0.04 1.67 1.73 1p0sH1 ARG 150 HD2 0.04 0.14 -0.04 -0.04 3.22 3.32 1p0sH1 ARG 150 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 1p0sH1 GLN 151 H 0.05 0.09 0.07 -0.55 8.47 8.14 1p0sH1 GLN 151 HA 0.06 0.04 0.18 -0.75 4.36 3.89 1p0sH1 GLN 151 HB2 0.05 -0.10 0.04 -0.04 2.15 2.10 1p0sH1 GLN 151 HB3 0.08 0.22 -0.09 -0.04 2.02 2.19 1p0sH1 GLN 151 HG2 0.05 -0.09 0.02 -0.04 2.40 2.34 1p0sH1 GLN 151 HG3 0.05 0.04 -0.01 -0.04 2.39 2.43 1p0sH1 GLN 151 HE21 0.08 -0.11 -0.20 -0.04 6.97 6.70 1p0sH1 GLN 151 HE22 0.06 0.02 -0.14 -0.04 7.69 7.58 1p0sH1 SER 152 H 0.08 0.58 -0.05 -0.55 8.46 8.53 1p0sH1 SER 152 HA 0.04 -0.07 0.54 -0.75 4.49 4.25 1p0sH1 SER 152 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 1p0sH1 SER 152 HB3 0.05 0.09 0.03 -0.04 3.93 4.05 1p0sH1 THR 153 H 0.06 0.12 0.18 -0.55 8.28 8.10 1p0sH1 THR 153 HA 0.13 0.09 0.40 -0.75 4.39 4.26 1p0sH1 THR 153 HB 0.05 0.08 0.10 -0.04 4.32 4.51 1p0sH1 THR 153 HG23 0.04 0.00 -0.04 -0.04 1.22 1.19 1p0sH1 ARG 154 H 0.05 0.12 -0.25 -0.55 8.46 7.82 1p0sH1 ARG 154 HA 0.09 0.24 1.08 -0.75 4.34 5.00 1p0sH1 ARG 154 HB2 -0.02 -0.04 0.01 -0.04 1.90 1.81 1p0sH1 ARG 154 HB3 -0.05 0.10 0.01 -0.04 1.80 1.82 1p0sH1 ARG 154 HG2 0.04 0.05 0.00 -0.04 1.67 1.71 1p0sH1 ARG 154 HG3 0.03 -0.14 -0.22 -0.04 1.67 1.30 1p0sH1 ARG 154 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1p0sH1 ARG 154 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.21 1p0sH1 LEU 155 H -0.26 0.48 0.19 -0.55 8.37 8.24 1p0sH1 LEU 155 HA -1.10 0.09 0.32 -0.75 4.35 2.91 1p0sH1 LEU 155 HB2 -0.63 0.03 0.12 -0.04 1.64 1.13 1p0sH1 LEU 155 HB3 -0.30 -0.06 0.22 -0.04 1.64 1.46 1p0sH1 LEU 155 HG -0.41 0.03 -0.04 -0.04 1.64 1.17 1p0sH1 LEU 155 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 1p0sH1 LEU 155 HD23 -0.37 0.00 -0.13 -0.04 0.89 0.35 1p0sH1 LYS 156 H -0.29 0.56 0.39 -0.55 8.42 8.53 1p0sH1 LYS 156 HA -0.12 -0.04 1.06 -0.75 4.32 4.47 1p0sH1 LYS 156 HB2 -0.09 0.12 0.08 -0.04 1.87 1.93 1p0sH1 LYS 156 HB3 -0.06 0.06 -0.04 -0.04 1.79 1.71 1p0sH1 LYS 156 HG2 -0.08 -0.17 -0.23 -0.04 1.46 0.94 1p0sH1 LYS 156 HG3 -0.11 0.20 -0.05 -0.04 1.46 1.46 1p0sH1 LYS 156 HD2 -0.05 -0.17 -0.03 -0.04 1.69 1.40 1p0sH1 LYS 156 HD3 -0.06 0.21 -0.01 -0.04 1.68 1.79 1p0sH1 LYS 156 HE2 -0.05 -0.00 -0.15 -0.04 2.99 2.75 1p0sH1 LYS 156 HE3 -0.05 -0.20 -0.17 -0.04 2.99 2.54 1p0sH1 MET 157 H -0.05 0.84 0.45 -0.55 8.47 9.15 1p0sH1 MET 157 HA -0.02 0.22 1.11 -0.75 4.52 5.08 1p0sH1 MET 157 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 1p0sH1 MET 157 HB3 -0.05 -0.07 -0.10 -0.04 2.03 1.77 1p0sH1 MET 157 HG2 -0.04 0.10 -0.10 -0.04 2.63 2.55 1p0sH1 MET 157 HG3 -0.00 -0.04 -0.36 -0.04 2.56 2.12 1p0sH1 MET 157 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 1p0sH1 LEU 158 H 0.03 0.64 0.31 -0.55 8.37 8.80 1p0sH1 LEU 158 HA 0.04 0.03 0.80 -0.75 4.35 4.46 1p0sH1 LEU 158 HB2 0.04 0.09 -0.28 -0.04 1.64 1.45 1p0sH1 LEU 158 HB3 0.05 -0.01 -0.20 -0.04 1.64 1.45 1p0sH1 LEU 158 HG 0.09 -0.05 -0.71 -0.04 1.64 0.92 1p0sH1 LEU 158 HD13 0.14 -0.07 0.04 -0.04 0.93 1.00 1p0sH1 LEU 158 HD23 0.11 0.02 -0.33 -0.04 0.89 0.65 1p0sH1 GLU 159 H 0.07 0.12 0.16 -0.55 8.60 8.40 1p0sH1 GLU 159 HA 0.01 0.31 0.83 -0.75 4.29 4.69 1p0sH1 GLU 159 HB2 0.05 -0.04 0.06 -0.04 2.09 2.13 1p0sH1 GLU 159 HB3 0.09 -0.01 0.11 -0.04 1.99 2.13 1p0sH1 GLU 159 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 1p0sH1 GLU 159 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 1p0sH1 VAL 160 H -0.08 0.66 0.37 -0.55 8.24 8.64 1p0sH1 VAL 160 HA -0.23 0.20 0.86 -0.75 4.13 4.20 1p0sH1 VAL 160 HB -0.15 -0.01 -0.13 -0.04 2.12 1.80 1p0sH1 VAL 160 HG13 0.05 0.01 -0.42 -0.04 0.97 0.57 1p0sH1 VAL 160 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.67 1p0sH1 PRO 161 HA -0.10 0.14 0.81 -0.51 4.44 4.78 1p0sH1 PRO 161 HB2 -0.12 0.19 0.14 -0.04 2.28 2.45 1p0sH1 PRO 161 HB3 -0.09 -0.08 0.13 -0.04 2.02 1.94 1p0sH1 PRO 161 HG2 -0.39 0.37 0.24 -0.04 2.03 2.21 1p0sH1 PRO 161 HG3 -0.36 -0.06 0.10 -0.04 2.03 1.67 1p0sH1 PRO 161 HD2 -1.01 0.03 0.19 -0.04 3.68 2.86 1p0sH1 PRO 161 HD3 -0.39 0.09 0.07 -0.04 3.65 3.37 1p0sH1 TYR 162 H 0.10 0.67 0.36 -0.55 8.29 8.86 1p0sH1 TYR 162 HA -0.13 0.10 0.54 -0.75 4.56 4.32 1p0sH1 TYR 162 HB2 -0.14 0.12 0.10 -0.04 3.06 3.10 1p0sH1 TYR 162 HB3 -0.18 -0.10 0.03 -0.04 2.98 2.69 1p0sH1 TYR 162 HD2 -0.28 -0.04 -0.37 -0.04 7.15 6.42 1p0sH1 TYR 162 HE2 -0.51 0.01 -0.20 -0.04 6.85 6.10 1p0sH1 VAL 163 H 0.01 0.34 0.15 -0.55 8.24 8.19 1p0sH1 VAL 163 HA -0.14 0.11 0.73 -0.75 4.13 4.06 1p0sH1 VAL 163 HB -0.27 -0.09 -0.08 -0.04 2.12 1.63 1p0sH1 VAL 163 HG13 -0.38 0.02 -0.20 -0.04 0.97 0.37 1p0sH1 VAL 163 HG23 -0.65 0.04 -0.40 -0.04 0.95 -0.11 1p0sH1 ASP 164 H -0.08 0.15 0.09 -0.55 8.40 8.01 1p0sH1 ASP 164 HA -0.06 0.12 0.45 -0.75 4.63 4.39 1p0sH1 ASP 164 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.70 1p0sH1 ASP 164 HB3 -0.05 0.14 0.14 -0.04 2.70 2.89 1p0sH1 ARG 165 H -0.03 0.19 0.22 -0.55 8.46 8.29 1p0sH1 ARG 165 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1p0sH1 ARG 165 HB2 -0.01 0.06 0.20 -0.04 1.90 2.11 1p0sH1 ARG 165 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.81 1p0sH1 ARG 165 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 1p0sH1 ARG 165 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1p0sH1 ARG 165 HD2 0.02 0.02 0.08 -0.04 3.22 3.31 1p0sH1 ARG 165 HD3 0.00 -0.01 0.05 -0.04 3.22 3.23 1p0sH1 ASN 166 H -0.01 0.07 -0.20 -0.55 8.53 7.85 1p0sH1 ASN 166 HA 0.01 0.09 0.43 -0.75 4.76 4.53 1p0sH1 ASN 166 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1p0sH1 ASN 166 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.78 1p0sH1 ASN 166 HD21 0.01 0.04 -0.08 -0.04 7.03 6.95 1p0sH1 ASN 166 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.59 1p0sH1 SER 167 H -0.01 0.10 -0.10 -0.55 8.46 7.90 1p0sH1 SER 167 HA 0.03 0.05 0.36 -0.75 4.49 4.17 1p0sH1 SER 167 HB2 -0.05 0.07 0.03 -0.04 3.95 3.95 1p0sH1 SER 167 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 1p0sH1 CYS 168 H -0.02 0.41 -0.45 -0.55 8.50 7.90 1p0sH1 CYS 168 HA 0.06 0.02 0.29 -0.75 4.58 4.20 1p0sH1 CYS 168 HB2 -0.03 0.07 -0.10 -0.04 2.97 2.87 1p0sH1 CYS 168 HB3 0.01 0.23 0.16 -0.04 2.97 3.33 1p0sH1 LYS 169 H 0.03 0.70 0.09 -0.55 8.42 8.69 1p0sH1 LYS 169 HA 0.06 -0.03 0.36 -0.75 4.32 3.95 1p0sH1 LYS 169 HB2 0.03 0.04 0.23 -0.04 1.87 2.12 1p0sH1 LYS 169 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.74 1p0sH1 LYS 169 HG2 0.04 -0.04 0.08 -0.04 1.46 1.49 1p0sH1 LYS 169 HG3 0.03 0.22 0.08 -0.04 1.46 1.75 1p0sH1 LYS 169 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 1p0sH1 LYS 169 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1p0sH1 LYS 169 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1p0sH1 LYS 169 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1p0sH1 LEU 170 H 0.04 0.56 -0.08 -0.55 8.37 8.34 1p0sH1 LEU 170 HA 0.04 -0.01 0.36 -0.75 4.35 3.98 1p0sH1 LEU 170 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 1p0sH1 LEU 170 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 1p0sH1 LEU 170 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1p0sH1 LEU 170 HD13 0.02 0.06 0.01 -0.04 0.93 0.97 1p0sH1 LEU 170 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1p0sH1 SER 171 H 0.09 0.43 -0.27 -0.55 8.46 8.16 1p0sH1 SER 171 HA 0.05 -0.02 0.47 -0.75 4.49 4.24 1p0sH1 SER 171 HB2 0.04 0.35 0.22 -0.04 3.95 4.52 1p0sH1 SER 171 HB3 0.21 -0.04 0.14 -0.04 3.93 4.20 1p0sH1 SER 172 H 0.08 0.43 -0.10 -0.55 8.46 8.32 1p0sH1 SER 172 HA 0.07 0.05 0.75 -0.75 4.49 4.61 1p0sH1 SER 172 HB2 0.06 -0.05 0.04 -0.04 3.95 3.95 1p0sH1 SER 172 HB3 0.12 0.09 0.08 -0.04 3.93 4.18 1p0sH1 SER 173 H 0.14 0.10 0.16 -0.55 8.46 8.31 1p0sH1 SER 173 HA 0.08 0.21 0.64 -0.75 4.49 4.67 1p0sH1 SER 173 HB2 0.09 -0.03 0.16 -0.04 3.95 4.13 1p0sH1 SER 173 HB3 0.08 0.07 0.08 -0.04 3.93 4.11 1p0sH1 PHE 174 H 0.29 0.16 -0.35 -0.55 8.34 7.89 1p0sH1 PHE 174 HA 0.08 0.12 0.79 -0.75 4.62 4.86 1p0sH1 PHE 174 HB2 0.13 -0.01 -0.17 -0.04 3.15 3.06 1p0sH1 PHE 174 HB3 0.31 -0.00 -0.04 -0.04 3.06 3.29 1p0sH1 PHE 174 HD2 0.01 0.13 -0.09 -0.04 7.28 7.29 1p0sH1 PHE 174 HE2 -0.00 -0.05 0.01 -0.04 7.38 7.30 1p0sH1 PHE 174 HZ -0.08 0.00 0.03 -0.04 7.32 7.23 1p0sH1 ILE 175 H -0.56 0.10 0.06 -0.55 8.25 7.30 1p0sH1 ILE 175 HA 0.02 0.08 0.28 -0.75 4.18 3.80 1p0sH1 ILE 175 HB -0.19 0.05 0.08 -0.04 1.89 1.80 1p0sH1 ILE 175 HG12 0.04 -0.09 -0.43 -0.04 1.49 0.98 1p0sH1 ILE 175 HG13 -0.00 0.03 -0.05 -0.04 1.21 1.15 1p0sH1 ILE 175 HG23 -0.37 -0.01 0.00 -0.04 0.93 0.50 1p0sH1 ILE 175 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 1p0sH1 ILE 176 H 0.10 0.20 0.10 -0.55 8.25 8.09 1p0sH1 ILE 176 HA 0.31 0.11 0.89 -0.75 4.18 4.74 1p0sH1 ILE 176 HB 0.10 -0.01 0.11 -0.04 1.89 2.05 1p0sH1 ILE 176 HG12 0.24 -0.01 -0.13 -0.04 1.49 1.56 1p0sH1 ILE 176 HG13 0.23 0.22 -0.25 -0.04 1.21 1.37 1p0sH1 ILE 176 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.75 1p0sH1 ILE 176 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1p0sH1 THR 177 H 0.15 0.11 0.04 -0.55 8.28 8.02 1p0sH1 THR 177 HA 0.03 0.20 0.50 -0.75 4.39 4.36 1p0sH1 THR 177 HB -0.05 0.01 0.15 -0.04 4.32 4.39 1p0sH1 THR 177 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 1p0sH1 GLN 178 H -0.01 0.17 0.17 -0.55 8.47 8.25 1p0sH1 GLN 178 HA 0.01 0.18 0.47 -0.75 4.36 4.27 1p0sH1 GLN 178 HB2 -0.03 -0.04 0.14 -0.04 2.15 2.19 1p0sH1 GLN 178 HB3 -0.03 0.04 0.17 -0.04 2.02 2.16 1p0sH1 GLN 178 HG2 -0.00 -0.01 0.09 -0.04 2.40 2.44 1p0sH1 GLN 178 HG3 -0.01 0.01 0.07 -0.04 2.39 2.43 1p0sH1 GLN 178 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1p0sH1 GLN 178 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 1p0sH1 ASN 179 H -0.03 -0.10 -0.80 -0.55 8.53 7.06 1p0sH1 ASN 179 HA -0.05 0.25 0.88 -0.75 4.76 5.09 1p0sH1 ASN 179 HB2 -0.11 -0.09 0.02 -0.04 2.88 2.66 1p0sH1 ASN 179 HB3 0.14 -0.01 0.13 -0.04 2.79 3.00 1p0sH1 ASN 179 HD21 -0.34 0.08 -0.03 -0.04 7.03 6.69 1p0sH1 ASN 179 HD22 -0.56 -0.08 -0.00 -0.04 7.74 7.06 1p0sH1 MET 180 H 0.06 0.53 -0.04 -0.55 8.47 8.47 1p0sH1 MET 180 HA 0.04 0.25 1.09 -0.75 4.52 5.15 1p0sH1 MET 180 HB2 0.08 0.05 -0.04 -0.04 2.15 2.20 1p0sH1 MET 180 HB3 0.01 0.04 0.06 -0.04 2.03 2.09 1p0sH1 MET 180 HG2 0.18 0.04 -0.23 -0.04 2.63 2.58 1p0sH1 MET 180 HG3 0.10 -0.25 -0.16 -0.04 2.56 2.21 1p0sH1 MET 180 HE3 0.51 0.00 -0.23 -0.04 2.10 2.34 1p0sH1 PHE 181 H -0.20 0.34 0.29 -0.55 8.34 8.22 1p0sH1 PHE 181 HA -0.03 0.03 0.41 -0.75 4.62 4.28 1p0sH1 PHE 181 HB2 -0.01 0.03 0.13 -0.04 3.15 3.26 1p0sH1 PHE 181 HB3 -0.01 0.12 -0.14 -0.04 3.06 3.00 1p0sH1 PHE 181 HD2 -0.09 0.09 -0.44 -0.04 7.28 6.80 1p0sH1 PHE 181 HE2 -0.50 0.12 -0.16 -0.04 7.38 6.79 1p0sH1 PHE 181 HZ -1.07 -0.06 -0.31 -0.04 7.32 5.85 1p0sH1 CYS 182 H 0.13 0.17 0.15 -0.55 8.50 8.39 1p0sH1 CYS 182 HA -0.02 0.31 0.81 -0.75 4.58 4.93 1p0sH1 CYS 182 HB2 -0.09 0.02 0.07 -0.04 2.97 2.93 1p0sH1 CYS 182 HB3 -0.25 0.04 -0.14 -0.04 2.97 2.58 1p0sH1 ALA 183 H 0.05 0.40 0.25 -0.55 8.40 8.55 1p0sH1 ALA 183 HA -0.17 0.37 0.63 -0.75 4.34 4.42 1p0sH1 ALA 183 HB3 -0.30 -0.01 -0.20 -0.04 1.41 0.86 1p0sH1 GLY 184 H -0.22 0.62 0.16 -0.55 8.43 8.44 1p0sH1 GLY 184 HA2 -0.20 -0.00 0.36 -0.51 4.01 3.65 1p0sH1 GLY 184 HA3 0.09 0.14 1.08 -0.51 4.01 4.81 1p0sH1 TYR 185 H 0.23 0.33 0.27 -0.55 8.29 8.57 1p0sH1 TYR 185 HA 0.17 0.17 1.01 -0.75 4.56 5.16 1p0sH1 TYR 185 HB2 0.05 0.34 0.13 -0.04 3.06 3.54 1p0sH1 TYR 185 HB3 0.06 -0.29 0.16 -0.04 2.98 2.86 1p0sH1 TYR 185 HD2 0.04 0.09 0.09 -0.04 7.15 7.34 1p0sH1 TYR 185 HE2 0.02 0.04 0.02 -0.04 6.85 6.89 1p0sH1 ASP 185 H 0.27 0.08 0.16 -0.55 8.40 8.36 1p0sH1 ASP 185 HA -0.13 0.20 0.43 -0.75 4.63 4.37 1p0sH1 ASP 185 HB2 0.20 0.05 0.10 -0.04 2.71 3.02 1p0sH1 ASP 185 HB3 0.10 -0.10 0.16 -0.04 2.70 2.82 1p0sH1 THR 185 H 0.09 -0.10 0.07 -0.55 8.28 7.79 1p0sH1 THR 185 HA -0.00 0.29 0.93 -0.75 4.39 4.86 1p0sH1 THR 185 HB 0.00 0.03 0.02 -0.04 4.32 4.33 1p0sH1 THR 185 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1p0sH1 LYS 186 H 0.07 -0.12 0.04 -0.55 8.42 7.85 1p0sH1 LYS 186 HA -0.07 0.03 0.38 -0.75 4.32 3.92 1p0sH1 LYS 186 HB2 -0.17 -0.04 0.13 -0.04 1.87 1.76 1p0sH1 LYS 186 HB3 -0.36 -0.01 0.13 -0.04 1.79 1.51 1p0sH1 LYS 186 HG2 -0.36 0.06 -0.24 -0.04 1.46 0.89 1p0sH1 LYS 186 HG3 -0.21 0.00 0.00 -0.04 1.46 1.21 1p0sH1 LYS 186 HD2 -0.40 -0.02 0.02 -0.04 1.69 1.24 1p0sH1 LYS 186 HD3 -1.62 0.01 -0.00 -0.04 1.68 0.02 1p0sH1 LYS 186 HE2 -0.36 0.03 -0.04 -0.04 2.99 2.58 1p0sH1 LYS 186 HE3 -0.22 0.00 -0.01 -0.04 2.99 2.72 1p0sH1 GLN 187 H -0.04 0.08 0.17 -0.55 8.47 8.13 1p0sH1 GLN 187 HA 0.01 0.14 0.30 -0.75 4.36 4.06 1p0sH1 GLN 187 HB2 -0.01 -0.09 0.22 -0.04 2.15 2.23 1p0sH1 GLN 187 HB3 0.01 0.02 0.18 -0.04 2.02 2.19 1p0sH1 GLN 187 HG2 0.02 0.07 0.06 -0.04 2.40 2.51 1p0sH1 GLN 187 HG3 0.00 0.11 0.03 -0.04 2.39 2.49 1p0sH1 GLN 187 HE21 -0.00 -0.06 0.04 -0.04 6.97 6.91 1p0sH1 GLN 187 HE22 -0.00 0.08 0.05 -0.04 7.69 7.78 1p0sH1 GLU 188 H 0.09 0.62 0.28 -0.55 8.60 9.04 1p0sH1 GLU 188 HA 0.04 0.34 0.75 -0.75 4.29 4.67 1p0sH1 GLU 188 HB2 0.13 -0.07 0.03 -0.04 2.09 2.14 1p0sH1 GLU 188 HB3 0.13 0.02 0.04 -0.04 1.99 2.14 1p0sH1 GLU 188 HG2 -0.03 0.21 -0.07 -0.04 2.34 2.40 1p0sH1 GLU 188 HG3 -0.15 -0.14 -0.49 -0.04 2.34 1.51 1p0sH1 ASP 189 H 0.05 0.56 0.23 -0.55 8.40 8.69 1p0sH1 ASP 189 HA 0.11 0.05 0.43 -0.75 4.63 4.47 1p0sH1 ASP 189 HB2 0.08 0.20 -0.17 -0.04 2.71 2.78 1p0sH1 ASP 189 HB3 0.03 -0.04 -0.12 -0.04 2.70 2.53 1p0sH1 ALA 190 H 0.05 0.10 0.10 -0.55 8.40 8.10 1p0sH1 ALA 190 HA 0.03 0.16 0.55 -0.75 4.34 4.33 1p0sH1 ALA 190 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 1p0sH1 CYS 191 H 0.00 0.24 0.02 -0.55 8.50 8.22 1p0sH1 CYS 191 HA -0.01 0.19 0.64 -0.75 4.58 4.65 1p0sH1 CYS 191 HB2 -0.00 0.09 -0.54 -0.04 2.97 2.48 1p0sH1 CYS 191 HB3 0.01 0.16 -0.25 -0.04 2.97 2.85 1p0sH1 GLN 192 H 0.01 0.18 0.02 -0.55 8.47 8.14 1p0sH1 GLN 192 HA 0.02 -0.01 0.37 -0.75 4.36 3.99 1p0sH1 GLN 192 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1p0sH1 GLN 192 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1p0sH1 GLN 192 HG2 0.02 -0.05 0.09 -0.04 2.40 2.42 1p0sH1 GLN 192 HG3 0.02 0.10 0.04 -0.04 2.39 2.52 1p0sH1 GLN 192 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1p0sH1 GLN 192 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 1p0sH1 GLY 193 H 0.04 0.10 0.21 -0.55 8.43 8.23 1p0sH1 GLY 193 HA2 0.06 0.17 0.26 -0.51 4.01 3.99 1p0sH1 GLY 193 HA3 0.06 0.16 0.79 -0.51 4.01 4.51 1p0sH1 ASP 194 H 0.03 0.53 0.01 -0.55 8.40 8.42 1p0sH1 ASP 194 HA 0.06 0.13 0.74 -0.75 4.63 4.81 1p0sH1 ASP 194 HB2 0.00 0.02 0.01 -0.04 2.71 2.69 1p0sH1 ASP 194 HB3 0.03 0.01 0.03 -0.04 2.70 2.74 1p0sH1 SER 195 H 0.02 -0.06 -0.07 -0.55 8.46 7.81 1p0sH1 SER 195 HA -0.01 0.13 0.28 -0.75 4.49 4.13 1p0sH1 SER 195 HB2 0.05 -0.00 0.10 -0.04 3.95 4.05 1p0sH1 SER 195 HB3 0.05 0.00 -0.00 -0.04 3.93 3.94 1p0sH1 GLY 196 H 0.02 0.60 0.30 -0.55 8.43 8.80 1p0sH1 GLY 196 HA2 0.04 -0.09 0.39 -0.51 4.01 3.84 1p0sH1 GLY 196 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1p0sH1 GLY 197 H 0.04 0.36 -0.36 -0.55 8.43 7.93 1p0sH1 GLY 197 HA2 0.10 -0.01 0.53 -0.51 4.01 4.12 1p0sH1 GLY 197 HA3 0.09 0.21 0.44 -0.51 4.01 4.24 1p0sH1 PRO 198 HA 0.17 0.14 0.54 -0.51 4.44 4.77 1p0sH1 PRO 198 HB2 0.16 -0.04 -0.06 -0.04 2.28 2.31 1p0sH1 PRO 198 HB3 0.19 0.04 0.04 -0.04 2.02 2.25 1p0sH1 PRO 198 HG2 0.23 -0.04 0.08 -0.04 2.03 2.26 1p0sH1 PRO 198 HG3 0.34 0.03 0.00 -0.04 2.03 2.37 1p0sH1 PRO 198 HD2 0.14 0.19 0.28 -0.04 3.68 4.25 1p0sH1 PRO 198 HD3 0.16 0.28 0.17 -0.04 3.65 4.23 1p0sH1 HIS 199 H 0.22 0.38 0.19 -0.55 8.41 8.65 1p0sH1 HIS 199 HA 0.10 0.36 0.85 -0.75 4.63 5.18 1p0sH1 HIS 199 HB2 0.22 0.00 -0.26 -0.04 3.26 3.18 1p0sH1 HIS 199 HB3 0.17 -0.19 -0.01 -0.04 3.20 3.13 1p0sH1 HIS 199 HD2 -0.60 -0.01 -0.26 -0.04 6.97 6.06 1p0sH1 HIS 199 HE1 -0.26 0.06 -0.28 -0.04 7.75 7.22 1p0sH1 VAL 200 H -0.09 0.59 0.19 -0.55 8.24 8.38 1p0sH1 VAL 200 HA 0.03 0.18 1.04 -0.75 4.13 4.63 1p0sH1 VAL 200 HB -0.06 -0.03 -0.19 -0.04 2.12 1.79 1p0sH1 VAL 200 HG13 -0.45 -0.01 -0.24 -0.04 0.97 0.23 1p0sH1 VAL 200 HG23 0.10 0.03 -0.07 -0.04 0.95 0.96 1p0sH1 THR 201 H 0.11 0.77 0.33 -0.55 8.28 8.94 1p0sH1 THR 201 HA 0.05 0.10 1.02 -0.75 4.39 4.81 1p0sH1 THR 201 HB 0.09 -0.06 0.13 -0.04 4.32 4.44 1p0sH1 THR 201 HG23 0.07 0.14 0.05 -0.04 1.22 1.44 1p0sH1 ARG 202 H 0.03 0.14 0.13 -0.55 8.46 8.19 1p0sH1 ARG 202 HA -0.32 0.18 0.61 -0.75 4.34 4.05 1p0sH1 ARG 202 HB2 -0.42 0.01 -0.01 -0.04 1.90 1.44 1p0sH1 ARG 202 HB3 -0.13 0.00 0.04 -0.04 1.80 1.67 1p0sH1 ARG 202 HG2 -0.30 -0.12 -0.16 -0.04 1.67 1.04 1p0sH1 ARG 202 HG3 -1.06 0.04 -0.17 -0.04 1.67 0.44 1p0sH1 ARG 202 HD2 -0.10 0.03 -0.06 -0.04 3.22 3.05 1p0sH1 ARG 202 HD3 -0.07 0.05 -0.06 -0.04 3.22 3.09 1p0sH1 PHE 203 H 0.03 0.52 0.14 -0.55 8.34 8.48 1p0sH1 PHE 203 HA -0.04 0.05 0.60 -0.75 4.62 4.48 1p0sH1 PHE 203 HB2 -0.09 0.11 -0.11 -0.04 3.15 3.02 1p0sH1 PHE 203 HB3 0.11 0.03 0.08 -0.04 3.06 3.24 1p0sH1 PHE 203 HD2 0.03 0.05 -0.08 -0.04 7.28 7.23 1p0sH1 PHE 203 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 1p0sH1 PHE 203 HZ 0.16 -0.01 -0.03 -0.04 7.32 7.41 1p0sH1 LYS 204 H -0.35 0.16 0.09 -0.55 8.42 7.76 1p0sH1 LYS 204 HA -0.17 0.03 0.35 -0.75 4.32 3.78 1p0sH1 LYS 204 HB2 0.06 0.17 -0.16 -0.04 1.87 1.90 1p0sH1 LYS 204 HB3 0.01 0.03 0.24 -0.04 1.79 2.03 1p0sH1 LYS 204 HG2 -0.20 0.01 0.05 -0.04 1.46 1.28 1p0sH1 LYS 204 HG3 -0.77 -0.04 -0.03 -0.04 1.46 0.58 1p0sH1 LYS 204 HD2 0.27 0.01 -0.04 -0.04 1.69 1.89 1p0sH1 LYS 204 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 1p0sH1 LYS 204 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1p0sH1 LYS 204 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 1p0sH1 ASP 205 H -0.10 0.04 -0.09 -0.55 8.40 7.70 1p0sH1 ASP 205 HA -0.05 -0.02 0.21 -0.75 4.63 4.02 1p0sH1 ASP 205 HB2 0.04 0.20 -0.09 -0.04 2.71 2.82 1p0sH1 ASP 205 HB3 0.08 0.01 0.15 -0.04 2.70 2.91 1p0sH1 THR 206 H 0.05 0.18 -0.73 -0.55 8.28 7.23 1p0sH1 THR 206 HA 0.12 0.17 0.84 -0.75 4.39 4.76 1p0sH1 THR 206 HB 0.44 0.13 0.08 -0.04 4.32 4.93 1p0sH1 THR 206 HG23 -0.23 -0.01 -0.12 -0.04 1.22 0.82 1p0sH1 TYR 207 H 0.16 0.23 0.08 -0.55 8.29 8.20 1p0sH1 TYR 207 HA 0.10 0.22 0.88 -0.75 4.56 5.01 1p0sH1 TYR 207 HB2 -0.72 0.03 0.07 -0.04 3.06 2.41 1p0sH1 TYR 207 HB3 -0.35 -0.02 -0.14 -0.04 2.98 2.42 1p0sH1 TYR 207 HD2 0.13 0.01 -0.21 -0.04 7.15 7.04 1p0sH1 TYR 207 HE2 0.15 0.03 -0.13 -0.04 6.85 6.86 1p0sH1 PHE 208 H 0.35 0.67 0.27 -0.55 8.34 9.08 1p0sH1 PHE 208 HA -0.05 0.23 0.98 -0.75 4.62 5.02 1p0sH1 PHE 208 HB2 0.08 0.01 0.10 -0.04 3.15 3.30 1p0sH1 PHE 208 HB3 0.09 0.07 -0.05 -0.04 3.06 3.12 1p0sH1 PHE 208 HD2 0.12 0.04 -0.28 -0.04 7.28 7.13 1p0sH1 PHE 208 HE2 0.03 0.05 -0.12 -0.04 7.38 7.31 1p0sH1 PHE 208 HZ -0.12 0.01 -0.07 -0.04 7.32 7.10 1p0sH1 VAL 209 H 0.01 0.62 0.26 -0.55 8.24 8.57 1p0sH1 VAL 209 HA 0.04 0.01 0.55 -0.75 4.13 3.97 1p0sH1 VAL 209 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1p0sH1 VAL 209 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1p0sH1 VAL 209 HG23 0.13 -0.02 -0.18 -0.04 0.95 0.84 1p0sH1 THR 210 H 0.24 0.70 0.56 -0.55 8.28 9.23 1p0sH1 THR 210 HA 0.19 0.09 0.96 -0.75 4.39 4.88 1p0sH1 THR 210 HB 0.20 -0.04 -0.03 -0.04 4.32 4.40 1p0sH1 THR 210 HG23 0.10 0.00 -0.20 -0.04 1.22 1.08 1p0sH1 GLY 211 H 0.32 0.41 0.40 -0.55 8.43 9.02 1p0sH1 GLY 211 HA2 0.25 0.25 0.74 -0.51 4.01 4.74 1p0sH1 GLY 211 HA3 0.16 0.02 0.27 -0.51 4.01 3.95 1p0sH1 ILE 212 H 0.08 0.27 0.19 -0.55 8.25 8.25 1p0sH1 ILE 212 HA 0.15 0.37 0.77 -0.75 4.18 4.72 1p0sH1 ILE 212 HB 0.04 -0.10 0.09 -0.04 1.89 1.88 1p0sH1 ILE 212 HG12 0.11 0.10 -0.24 -0.04 1.49 1.43 1p0sH1 ILE 212 HG13 0.13 -0.16 -0.54 -0.04 1.21 0.60 1p0sH1 ILE 212 HG23 0.05 0.07 -0.22 -0.04 0.93 0.78 1p0sH1 ILE 212 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1p0sH1 VAL 213 H 0.08 0.54 0.06 -0.55 8.24 8.36 1p0sH1 VAL 213 HA -0.78 0.04 0.39 -0.75 4.13 3.03 1p0sH1 VAL 213 HB -0.36 -0.02 -0.08 -0.04 2.12 1.61 1p0sH1 VAL 213 HG13 0.13 0.07 -0.07 -0.04 0.97 1.06 1p0sH1 VAL 213 HG23 -0.05 -0.08 -0.41 -0.04 0.95 0.37 1p0sH1 SER 214 H -0.43 0.44 0.43 -0.55 8.46 8.36 1p0sH1 SER 214 HA 0.04 0.08 1.11 -0.75 4.49 4.97 1p0sH1 SER 214 HB2 0.05 -0.01 0.01 -0.04 3.95 3.96 1p0sH1 SER 214 HB3 0.03 0.09 0.10 -0.04 3.93 4.11 1p0sH1 TRP 215 H -0.40 0.55 0.41 -0.55 7.97 7.98 1p0sH1 TRP 215 HA -0.18 0.08 0.45 -0.75 4.62 4.21 1p0sH1 TRP 215 HB2 -0.43 -0.01 0.18 -0.04 3.23 2.93 1p0sH1 TRP 215 HB3 -0.23 0.18 -0.09 -0.04 3.23 3.05 1p0sH1 TRP 215 HD1 -0.11 -0.05 -0.21 -0.04 7.22 6.80 1p0sH1 TRP 215 HE1 -0.07 -0.05 -0.13 -0.04 10.20 9.92 1p0sH1 TRP 215 HE3 -0.50 0.07 -0.13 -0.04 7.59 6.99 1p0sH1 TRP 215 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.38 1p0sH1 TRP 215 HZ3 -0.22 -0.01 -0.13 -0.04 7.13 6.73 1p0sH1 TRP 215 HH2 0.11 0.15 -0.15 -0.04 7.19 7.26 1p0sH1 GLY 216 H 0.16 0.31 0.24 -0.55 8.43 8.59 1p0sH1 GLY 216 HA2 -0.40 0.10 0.46 -0.51 4.01 3.66 1p0sH1 GLY 216 HA3 -0.18 0.14 0.39 -0.51 4.01 3.85 1p0sH1 GLU 217 H -0.07 0.27 0.07 -0.55 8.60 8.33 1p0sH1 GLU 217 HA 0.04 0.09 0.79 -0.75 4.29 4.46 1p0sH1 GLU 217 HB2 -0.01 0.04 0.19 -0.04 2.09 2.27 1p0sH1 GLU 217 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 1p0sH1 GLU 217 HG2 0.14 0.01 -0.09 -0.04 2.34 2.36 1p0sH1 GLU 217 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1p0sH1 GLY 218 H 0.01 0.14 -0.03 -0.55 8.43 8.01 1p0sH1 GLY 218 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1p0sH1 GLY 218 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 1p0sH1 CYS 220 H 0.00 0.18 0.07 -0.55 8.50 8.21 1p0sH1 CYS 220 HA -0.01 0.16 0.80 -0.75 4.58 4.78 1p0sH1 CYS 220 HB2 0.02 0.11 0.07 -0.04 2.97 3.12 1p0sH1 CYS 220 HB3 0.01 0.08 -0.21 -0.04 2.97 2.80 1p0sH1 ALA 221 H -0.00 0.10 -0.07 -0.55 8.40 7.88 1p0sH1 ALA 221 HA 0.01 0.11 0.20 -0.75 4.34 3.90 1p0sH1 ALA 221 HB3 0.03 -0.00 -0.23 -0.04 1.41 1.16 1p0sH1 ARG 222 H -0.05 0.19 -0.11 -0.55 8.46 7.93 1p0sH1 ARG 222 HA -0.02 0.16 0.91 -0.75 4.34 4.64 1p0sH1 ARG 222 HB2 -0.05 0.02 -0.06 -0.04 1.90 1.76 1p0sH1 ARG 222 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.68 1p0sH1 ARG 222 HG2 -0.01 0.05 -0.12 -0.04 1.67 1.54 1p0sH1 ARG 222 HG3 -0.02 -0.07 -0.45 -0.04 1.67 1.10 1p0sH1 ARG 222 HD2 -0.01 0.24 -0.17 -0.04 3.22 3.23 1p0sH1 ARG 222 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1p0sH1 LYS 223 H -0.03 0.08 0.14 -0.55 8.42 8.05 1p0sH1 LYS 223 HA -0.05 0.27 0.51 -0.75 4.32 4.30 1p0sH1 LYS 223 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 1p0sH1 LYS 223 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 1p0sH1 LYS 223 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1p0sH1 LYS 223 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 1p0sH1 LYS 223 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 1p0sH1 LYS 223 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1p0sH1 LYS 223 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1p0sH1 LYS 223 HE3 -0.02 0.05 -0.17 -0.04 2.99 2.82 1p0sH1 GLY 223 H -0.13 0.49 0.34 -0.55 8.43 8.58 1p0sH1 GLY 223 HA2 -0.13 -0.10 0.40 -0.51 4.01 3.66 1p0sH1 GLY 223 HA3 -0.09 0.10 0.64 -0.51 4.01 4.15 1p0sH1 LYS 224 H -0.22 0.64 -0.25 -0.55 8.42 8.03 1p0sH1 LYS 224 HA -0.27 0.15 0.87 -0.75 4.32 4.31 1p0sH1 LYS 224 HB2 -0.12 -0.04 -0.01 -0.04 1.87 1.65 1p0sH1 LYS 224 HB3 -0.11 -0.10 0.07 -0.04 1.79 1.61 1p0sH1 LYS 224 HG2 -0.08 0.11 -0.24 -0.04 1.46 1.20 1p0sH1 LYS 224 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.32 1p0sH1 LYS 224 HD2 -0.03 -0.14 0.01 -0.04 1.69 1.49 1p0sH1 LYS 224 HD3 -0.08 0.20 -0.34 -0.04 1.68 1.41 1p0sH1 LYS 224 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1p0sH1 LYS 224 HE3 0.00 -0.11 -0.01 -0.04 2.99 2.83 1p0sH1 TYR 225 H -0.10 0.14 0.14 -0.55 8.29 7.93 1p0sH1 TYR 225 HA -0.03 0.23 0.85 -0.75 4.56 4.86 1p0sH1 TYR 225 HB2 -0.08 -0.05 -0.08 -0.04 3.06 2.82 1p0sH1 TYR 225 HB3 -0.04 0.02 -0.03 -0.04 2.98 2.88 1p0sH1 TYR 225 HD2 -0.03 -0.03 -0.33 -0.04 7.15 6.72 1p0sH1 TYR 225 HE2 -0.00 -0.06 -0.43 -0.04 6.85 6.32 1p0sH1 GLY 226 H 0.13 0.49 0.33 -0.55 8.43 8.83 1p0sH1 GLY 226 HA2 -0.20 0.12 0.76 -0.51 4.01 4.18 1p0sH1 GLY 226 HA3 -0.05 -0.04 0.38 -0.51 4.01 3.78 1p0sH1 ILE 227 H -0.61 0.73 0.43 -0.55 8.25 8.26 1p0sH1 ILE 227 HA -0.37 0.25 0.95 -0.75 4.18 4.26 1p0sH1 ILE 227 HB -1.90 -0.09 0.17 -0.04 1.89 0.02 1p0sH1 ILE 227 HG12 -1.12 0.10 0.03 -0.04 1.49 0.45 1p0sH1 ILE 227 HG13 -2.40 -0.04 -0.10 -0.04 1.21 -1.37 1p0sH1 ILE 227 HG23 -0.47 -0.01 -0.10 -0.04 0.93 0.30 1p0sH1 ILE 227 HD13 -0.38 0.02 -0.28 -0.04 0.88 0.20 1p0sH1 TYR 228 H -0.36 0.69 0.33 -0.55 8.29 8.40 1p0sH1 TYR 228 HA -0.32 0.15 1.07 -0.75 4.56 4.70 1p0sH1 TYR 228 HB2 -1.89 0.07 -0.08 -0.04 3.06 1.12 1p0sH1 TYR 228 HB3 -0.63 -0.12 -0.11 -0.04 2.98 2.09 1p0sH1 TYR 228 HD2 -0.32 0.08 -0.35 -0.04 7.15 6.52 1p0sH1 TYR 228 HE2 -0.03 0.07 -0.16 -0.04 6.85 6.69 1p0sH1 THR 229 H -0.06 0.62 0.32 -0.55 8.28 8.61 1p0sH1 THR 229 HA 0.05 0.08 0.59 -0.75 4.39 4.36 1p0sH1 THR 229 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 1p0sH1 THR 229 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 1p0sH1 LYS 230 H 0.18 1.10 0.38 -0.55 8.42 9.53 1p0sH1 LYS 230 HA 0.47 0.17 0.57 -0.75 4.32 4.78 1p0sH1 LYS 230 HB2 0.34 0.08 -0.35 -0.04 1.87 1.89 1p0sH1 LYS 230 HB3 0.15 -0.04 -0.00 -0.04 1.79 1.86 1p0sH1 LYS 230 HG2 0.10 -0.23 -0.12 -0.04 1.46 1.16 1p0sH1 LYS 230 HG3 0.22 0.05 -0.05 -0.04 1.46 1.63 1p0sH1 LYS 230 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1p0sH1 LYS 230 HD3 0.13 0.07 -0.09 -0.04 1.68 1.76 1p0sH1 LYS 230 HE2 0.08 0.03 -0.16 -0.04 2.99 2.89 1p0sH1 LYS 230 HE3 0.00 -0.09 0.06 -0.04 2.99 2.92 1p0sH1 VAL 231 H 0.30 0.53 0.12 -0.55 8.24 8.63 1p0sH1 VAL 231 HA 0.33 0.02 0.15 -0.75 4.13 3.88 1p0sH1 VAL 231 HB 0.22 0.08 -0.15 -0.04 2.12 2.23 1p0sH1 VAL 231 HG13 0.20 0.01 -0.28 -0.04 0.97 0.85 1p0sH1 VAL 231 HG23 0.20 0.01 -0.32 -0.04 0.95 0.81 1p0sH1 THR 232 H 0.14 0.23 -0.16 -0.55 8.28 7.95 1p0sH1 THR 232 HA 0.10 0.01 0.30 -0.75 4.39 4.05 1p0sH1 THR 232 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1p0sH1 THR 232 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 1p0sH1 ALA 233 H 0.02 0.54 -0.51 -0.55 8.40 7.91 1p0sH1 ALA 233 HA -0.16 0.05 0.59 -0.75 4.34 4.07 1p0sH1 ALA 233 HB3 -0.43 0.04 0.13 -0.04 1.41 1.11 1p0sH1 PHE 234 H 0.16 0.89 -0.17 -0.55 8.34 8.68 1p0sH1 PHE 234 HA 0.17 0.11 0.87 -0.75 4.62 5.02 1p0sH1 PHE 234 HB2 0.13 0.10 -0.05 -0.04 3.15 3.29 1p0sH1 PHE 234 HB3 0.18 -0.09 0.06 -0.04 3.06 3.17 1p0sH1 PHE 234 HD2 -0.17 0.04 -0.13 -0.04 7.28 6.98 1p0sH1 PHE 234 HE2 -0.32 0.01 -0.06 -0.04 7.38 6.96 1p0sH1 PHE 234 HZ -0.18 -0.16 -0.02 -0.04 7.32 6.92 1p0sH1 LEU 235 H 0.18 0.29 -0.06 -0.55 8.37 8.23 1p0sH1 LEU 235 HA 0.22 0.11 0.34 -0.75 4.35 4.27 1p0sH1 LEU 235 HB2 0.12 0.02 0.15 -0.04 1.64 1.89 1p0sH1 LEU 235 HB3 0.12 0.02 0.01 -0.04 1.64 1.76 1p0sH1 LEU 235 HG 0.16 0.01 -0.18 -0.04 1.64 1.59 1p0sH1 LEU 235 HD13 0.11 0.03 -0.05 -0.04 0.93 0.98 1p0sH1 LEU 235 HD23 0.15 0.04 -0.03 -0.04 0.89 1.02 1p0sH1 LYS 236 H 0.18 0.13 -0.19 -0.55 8.42 7.98 1p0sH1 LYS 236 HA 0.10 0.13 0.49 -0.75 4.32 4.28 1p0sH1 LYS 236 HB2 0.16 0.01 0.04 -0.04 1.87 2.03 1p0sH1 LYS 236 HB3 0.09 0.06 0.03 -0.04 1.79 1.93 1p0sH1 LYS 236 HG2 0.10 -0.03 0.06 -0.04 1.46 1.55 1p0sH1 LYS 236 HG3 0.08 0.06 0.02 -0.04 1.46 1.58 1p0sH1 LYS 236 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.61 1p0sH1 LYS 236 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 1p0sH1 LYS 236 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 1p0sH1 LYS 236 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 1p0sH1 TRP 237 H 0.42 0.08 -0.17 -0.55 7.97 7.76 1p0sH1 TRP 237 HA 0.09 0.04 0.34 -0.75 4.62 4.34 1p0sH1 TRP 237 HB2 0.26 -0.02 0.11 -0.04 3.23 3.54 1p0sH1 TRP 237 HB3 0.33 0.14 0.08 -0.04 3.23 3.74 1p0sH1 TRP 237 HD1 0.05 0.00 0.03 -0.04 7.22 7.27 1p0sH1 TRP 237 HE1 -0.14 -0.04 0.00 -0.04 10.20 9.98 1p0sH1 TRP 237 HE3 0.16 0.13 -0.36 -0.04 7.59 7.48 1p0sH1 TRP 237 HZ2 0.04 0.00 -0.38 -0.04 7.44 7.06 1p0sH1 TRP 237 HZ3 0.03 0.01 -0.22 -0.04 7.13 6.91 1p0sH1 TRP 237 HH2 0.03 0.07 -0.10 -0.04 7.19 7.15 1p0sH1 ILE 238 H 0.36 0.34 -0.63 -0.55 8.25 7.77 1p0sH1 ILE 238 HA -0.12 0.05 0.45 -0.75 4.18 3.80 1p0sH1 ILE 238 HB 0.18 0.14 0.05 -0.04 1.89 2.22 1p0sH1 ILE 238 HG12 0.70 -0.07 -0.13 -0.04 1.49 1.94 1p0sH1 ILE 238 HG13 0.54 0.51 -0.13 -0.04 1.21 2.09 1p0sH1 ILE 238 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1p0sH1 ILE 238 HD13 0.27 -0.02 -0.16 -0.04 0.88 0.92 1p0sH1 ASP 239 H 0.03 0.35 -0.08 -0.55 8.40 8.15 1p0sH1 ASP 239 HA -0.10 0.10 0.50 -0.75 4.63 4.38 1p0sH1 ASP 239 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1p0sH1 ASP 239 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1p0sH1 ARG 240 H -0.11 0.38 -0.21 -0.55 8.46 7.97 1p0sH1 ARG 240 HA -0.11 0.03 0.31 -0.75 4.34 3.82 1p0sH1 ARG 240 HB2 -0.10 0.05 0.07 -0.04 1.90 1.88 1p0sH1 ARG 240 HB3 -0.29 0.06 0.02 -0.04 1.80 1.54 1p0sH1 ARG 240 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 1p0sH1 ARG 240 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.49 1p0sH1 ARG 240 HD2 -0.14 0.02 -0.15 -0.04 3.22 2.90 1p0sH1 ARG 240 HD3 -0.09 0.03 -0.06 -0.04 3.22 3.05 1p0sH1 SER 241 H -0.52 0.37 -0.28 -0.55 8.46 7.49 1p0sH1 SER 241 HA -0.38 -0.03 0.22 -0.75 4.49 3.55 1p0sH1 SER 241 HB2 -0.69 0.12 0.06 -0.04 3.95 3.40 1p0sH1 SER 241 HB3 -0.55 -0.09 0.01 -0.04 3.93 3.26 1p0sH1 MET 242 H -0.34 0.19 -0.83 -0.55 8.47 6.94 1p0sH1 MET 242 HA -1.28 0.03 0.65 -0.75 4.52 3.17 1p0sH1 MET 242 HB2 -0.26 0.02 0.19 -0.04 2.15 2.06 1p0sH1 MET 242 HB3 -0.34 -0.08 0.02 -0.04 2.03 1.60 1p0sH1 MET 242 HG2 -1.17 -0.05 -0.10 -0.04 2.63 1.27 1p0sH1 MET 242 HG3 -0.39 0.19 -0.07 -0.04 2.56 2.25 1p0sH1 MET 242 HE3 -0.02 -0.02 -0.17 -0.04 2.10 1.86 1p0sH1 LYS 243 H -0.10 0.25 0.01 -0.55 8.42 8.02 1p0sH1 LYS 243 HA -0.05 0.09 0.61 -0.75 4.32 4.22 1p0sH1 LYS 243 HB2 -0.05 0.06 0.02 -0.04 1.87 1.86 1p0sH1 LYS 243 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.70 1p0sH1 LYS 243 HG2 -0.02 0.09 0.04 -0.04 1.46 1.52 1p0sH1 LYS 243 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 1p0sH1 LYS 243 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 1p0sH1 LYS 243 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1p0sH1 LYS 243 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1p0sH1 LYS 243 HE3 -0.03 0.10 -0.08 -0.04 2.99 2.94 1p0sH1 THR 244 H -0.00 0.10 0.16 -0.55 8.28 7.99 1p0sH1 THR 244 HA 0.05 0.08 0.61 -0.75 4.39 4.37 1p0sH1 THR 244 HB 0.00 -0.03 0.09 -0.04 4.32 4.33 1p0sH1 THR 244 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1p0sH1 ARG 245 H -0.06 0.18 0.05 -0.55 8.46 8.09 1p0sH1 ARG 245 HA -0.07 0.20 0.55 -0.75 4.34 4.26 1p0sH1 ARG 245 HB2 -0.31 0.01 0.02 -0.04 1.90 1.58 1p0sH1 ARG 245 HB3 -0.15 0.02 0.02 -0.04 1.80 1.64 1p0sH1 ARG 245 HG2 -0.08 -0.05 -1.24 -0.04 1.67 0.26 1p0sH1 ARG 245 HG3 -0.25 0.04 -0.18 -0.04 1.67 1.23 1p0sH1 ARG 245 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.02 1p0sH1 ARG 245 HD3 -0.06 0.00 -0.17 -0.04 3.22 2.95