============================================================================= 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. TYR 5 0.840 15.326 62.105 21.421 -99.200 -91.000 TYR 8 0.840 23.807 63.041 13.501 -99.200 -91.000 PHE 12 1.000 25.647 60.750 21.376 -99.200 -91.000 TYR 14 0.840 30.946 60.689 24.182 -99.200 -91.000 TRP 29 1.040 27.160 46.030 21.869 -99.200 -91.000 TRP6 29 1.020 28.701 46.168 20.093 -99.200 -91.000 TRP 39 1.040 44.880 53.446 28.787 -99.200 -91.000 TRP6 39 1.020 45.068 51.382 29.894 -99.200 -91.000 HIS 45 0.900 27.513 45.035 33.944 -99.200 -91.000 HIS 48 0.900 32.886 39.067 35.914 -99.200 -91.000 TYR 56 0.840 33.290 46.423 15.984 -99.200 -91.000 TYR 63 0.840 28.188 43.362 16.282 -99.200 -91.000 HIS 77 0.900 37.757 48.250 41.868 -99.200 -91.000 PHE 80 1.000 31.670 43.224 39.096 -99.200 -91.000 TYR 85 0.840 25.143 44.367 38.772 -99.200 -91.000 HIS 96 0.900 48.290 56.982 19.576 -99.200 -91.000 TYR 99 0.840 42.173 61.140 20.912 -99.200 -91.000 PHE 118 1.000 29.138 66.031 38.001 -99.200 -91.000 TRP 122 1.040 17.165 67.353 32.063 -99.200 -91.000 TRP6 122 1.020 15.742 65.534 31.789 -99.200 -91.000 TRP 128 1.040 25.349 50.523 18.547 -99.200 -91.000 TRP6 128 1.020 27.378 51.372 19.382 -99.200 -91.000 TYR 140 0.840 20.672 61.195 21.029 -99.200 -91.000 TYR 142 0.840 18.933 64.659 25.577 -99.200 -91.000 TYR 155 0.840 17.911 49.959 42.055 -99.200 -91.000 PHE 177 1.000 17.857 43.723 30.744 -99.200 -91.000 PHE 184 1.000 23.600 59.463 33.214 -99.200 -91.000 PHE 198 1.000 22.892 49.213 39.942 -99.200 -91.000 PHE 212 1.000 23.616 55.743 34.315 -99.200 -91.000 TYR 218 0.840 34.609 53.290 41.210 -99.200 -91.000 TRP 221 1.040 40.631 50.707 39.763 -99.200 -91.000 TRP6 221 1.020 39.758 50.510 37.594 -99.200 -91.000 PHE 230 1.000 42.738 60.789 32.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hylB1 ILE 16 HA -0.08 0.02 0.15 -0.75 4.18 3.52 1hylB1 ILE 16 HB -0.10 -0.05 -0.13 -0.04 1.89 1.57 1hylB1 ILE 16 HG12 -0.08 -0.07 -0.21 -0.04 1.49 1.10 1hylB1 ILE 16 HG13 -0.12 0.07 -0.35 -0.04 1.21 0.77 1hylB1 ILE 16 HG23 -0.12 -0.02 -0.52 -0.04 0.93 0.22 1hylB1 ILE 16 HD13 -0.07 -0.03 -0.31 -0.04 0.88 0.43 1hylB1 ILE 17 H -0.08 0.65 0.15 -0.55 8.25 8.42 1hylB1 ILE 17 HA -0.06 -0.11 0.72 -0.75 4.18 3.98 1hylB1 ILE 17 HB -0.06 0.00 0.14 -0.04 1.89 1.93 1hylB1 ILE 17 HG12 -0.08 0.11 -0.13 -0.04 1.49 1.34 1hylB1 ILE 17 HG13 -0.06 -0.08 -0.15 -0.04 1.21 0.87 1hylB1 ILE 17 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1hylB1 ILE 17 HD13 -0.03 -0.03 -0.30 -0.04 0.88 0.48 1hylB1 ASN 18 H -0.08 0.01 0.20 -0.55 8.53 8.12 1hylB1 ASN 18 HA -0.12 -0.02 0.36 -0.75 4.76 4.23 1hylB1 ASN 18 HB2 -0.09 0.29 -0.12 -0.04 2.88 2.92 1hylB1 ASN 18 HB3 -0.12 -0.04 0.20 -0.04 2.79 2.79 1hylB1 ASN 18 HD21 -0.03 -0.09 -0.00 -0.04 7.03 6.86 1hylB1 ASN 18 HD22 -0.04 0.49 -0.03 -0.04 7.74 8.11 1hylB1 GLY 19 H -0.18 0.05 -0.22 -0.55 8.43 7.53 1hylB1 GLY 19 HA2 -0.50 0.14 0.71 -0.51 4.01 3.85 1hylB1 GLY 19 HA3 -0.29 0.03 0.18 -0.51 4.01 3.42 1hylB1 TYR 20 H -0.58 0.67 0.40 -0.55 8.29 8.23 1hylB1 TYR 20 HA -0.18 0.13 0.81 -0.75 4.56 4.56 1hylB1 TYR 20 HB2 -1.34 -0.03 -0.02 -0.04 3.06 1.63 1hylB1 TYR 20 HB3 -0.24 0.01 0.05 -0.04 2.98 2.76 1hylB1 TYR 20 HD2 -0.53 0.00 -0.04 -0.04 7.15 6.54 1hylB1 TYR 20 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72 1hylB1 GLU 21 H 0.10 0.12 0.16 -0.55 8.60 8.42 1hylB1 GLU 21 HA 0.06 0.20 0.67 -0.75 4.29 4.47 1hylB1 GLU 21 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 1hylB1 GLU 21 HB3 0.12 -0.03 0.12 -0.04 1.99 2.17 1hylB1 GLU 21 HG2 0.10 0.19 -0.01 -0.04 2.34 2.58 1hylB1 GLU 21 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 1hylB1 ALA 22 H 0.13 0.64 0.25 -0.55 8.40 8.87 1hylB1 ALA 22 HA 0.08 0.09 0.60 -0.75 4.34 4.36 1hylB1 ALA 22 HB3 0.13 -0.02 -0.03 -0.04 1.41 1.46 1hylB1 TYR 23 H -0.45 0.26 0.19 -0.55 8.29 7.74 1hylB1 TYR 23 HA 0.05 0.12 0.65 -0.75 4.56 4.63 1hylB1 TYR 23 HB2 0.02 -0.01 0.08 -0.04 3.06 3.11 1hylB1 TYR 23 HB3 0.03 0.10 -0.05 -0.04 2.98 3.02 1hylB1 TYR 23 HD2 0.01 0.17 -0.22 -0.04 7.15 7.07 1hylB1 TYR 23 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.76 1hylB1 THR 24 H 0.17 0.15 0.13 -0.55 8.28 8.18 1hylB1 THR 24 HA 0.07 -0.01 0.33 -0.75 4.39 4.03 1hylB1 THR 24 HB 0.10 0.07 0.12 -0.04 4.32 4.57 1hylB1 THR 24 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 1hylB1 GLY 25 H 0.01 0.14 0.05 -0.55 8.43 8.09 1hylB1 GLY 25 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 1hylB1 GLY 25 HA3 0.02 0.14 0.41 -0.51 4.01 4.07 1hylB1 LEU 26 H -0.23 0.40 -0.37 -0.55 8.37 7.62 1hylB1 LEU 26 HA -0.42 0.09 0.39 -0.75 4.35 3.66 1hylB1 LEU 26 HB2 -0.89 0.10 0.14 -0.04 1.64 0.95 1hylB1 LEU 26 HB3 -0.86 -0.03 0.01 -0.04 1.64 0.73 1hylB1 LEU 26 HG -1.46 0.01 0.00 -0.04 1.64 0.15 1hylB1 LEU 26 HD13 -0.77 -0.03 -0.03 -0.04 0.93 0.06 1hylB1 LEU 26 HD23 -0.62 0.01 0.01 -0.04 0.89 0.24 1hylB1 PHE 27 H -0.20 0.05 -0.16 -0.55 8.34 7.48 1hylB1 PHE 27 HA -0.46 0.26 0.85 -0.75 4.62 4.52 1hylB1 PHE 27 HB2 -0.36 -0.02 0.12 -0.04 3.15 2.85 1hylB1 PHE 27 HB3 -0.70 -0.03 0.08 -0.04 3.06 2.37 1hylB1 PHE 27 HD2 -0.27 -0.02 -0.08 -0.04 7.28 6.86 1hylB1 PHE 27 HE2 -0.47 -0.01 -0.14 -0.04 7.38 6.72 1hylB1 PHE 27 HZ -1.15 -0.01 -0.14 -0.04 7.32 5.98 1hylB1 PRO 28 HA -0.03 0.17 0.27 -0.51 4.44 4.34 1hylB1 PRO 28 HB2 0.00 -0.09 -0.30 -0.04 2.28 1.84 1hylB1 PRO 28 HB3 -0.02 0.10 -0.11 -0.04 2.02 1.95 1hylB1 PRO 28 HG2 0.05 0.03 -0.10 -0.04 2.03 1.97 1hylB1 PRO 28 HG3 -0.02 0.11 -0.05 -0.04 2.03 2.03 1hylB1 PRO 28 HD2 -0.15 0.12 0.05 -0.04 3.68 3.66 1hylB1 PRO 28 HD3 -0.16 0.39 -0.43 -0.04 3.65 3.42 1hylB1 TYR 29 H -0.46 0.04 -0.37 -0.55 8.29 6.96 1hylB1 TYR 29 HA 0.04 0.28 0.83 -0.75 4.56 4.96 1hylB1 TYR 29 HB2 0.03 -0.07 0.15 -0.04 3.06 3.13 1hylB1 TYR 29 HB3 0.00 0.10 -0.15 -0.04 2.98 2.89 1hylB1 TYR 29 HD2 0.03 0.03 -0.23 -0.04 7.15 6.94 1hylB1 TYR 29 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 1hylB1 GLN 30 H -0.26 0.37 -0.11 -0.55 8.47 7.92 1hylB1 GLN 30 HA 0.12 0.15 0.76 -0.75 4.36 4.64 1hylB1 GLN 30 HB2 -0.22 -0.08 0.13 -0.04 2.15 1.93 1hylB1 GLN 30 HB3 -0.05 0.07 0.19 -0.04 2.02 2.19 1hylB1 GLN 30 HG2 -0.32 -0.09 -0.06 -0.04 2.40 1.88 1hylB1 GLN 30 HG3 0.29 0.06 -0.35 -0.04 2.39 2.35 1hylB1 GLN 30 HE21 0.09 -0.03 0.18 -0.04 6.97 7.17 1hylB1 GLN 30 HE22 0.34 0.34 0.23 -0.04 7.69 8.56 1hylB1 ALA 31 H 0.16 0.64 0.36 -0.55 8.40 9.01 1hylB1 ALA 31 HA 0.18 0.32 1.01 -0.75 4.34 5.10 1hylB1 ALA 31 HB3 0.07 -0.04 -0.14 -0.04 1.41 1.26 1hylB1 GLY 32 H 0.14 0.64 0.35 -0.55 8.43 9.01 1hylB1 GLY 32 HA2 -0.10 0.17 0.95 -0.51 4.01 4.53 1hylB1 GLY 32 HA3 -0.15 -0.02 0.39 -0.51 4.01 3.71 1hylB1 LEU 33 H -1.43 0.75 0.33 -0.55 8.37 7.46 1hylB1 LEU 33 HA -0.33 0.30 1.11 -0.75 4.35 4.68 1hylB1 LEU 33 HB2 -0.45 -0.08 0.00 -0.04 1.64 1.06 1hylB1 LEU 33 HB3 -0.24 -0.02 -0.21 -0.04 1.64 1.13 1hylB1 LEU 33 HG -0.24 0.03 -0.60 -0.04 1.64 0.78 1hylB1 LEU 33 HD13 -0.12 -0.02 -0.29 -0.04 0.93 0.46 1hylB1 LEU 33 HD23 -0.11 0.01 -0.40 -0.04 0.89 0.35 1hylB1 ASP 34 H -0.09 0.65 0.27 -0.55 8.40 8.68 1hylB1 ASP 34 HA 0.18 0.20 0.86 -0.75 4.63 5.13 1hylB1 ASP 34 HB2 0.61 -0.02 0.05 -0.04 2.71 3.32 1hylB1 ASP 34 HB3 0.23 -0.09 0.26 -0.04 2.70 3.06 1hylB1 ILE 35 H 0.04 0.75 0.31 -0.55 8.25 8.80 1hylB1 ILE 35 HA -0.02 0.15 0.75 -0.75 4.18 4.32 1hylB1 ILE 35 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 1hylB1 ILE 35 HG12 -0.08 -0.02 -0.27 -0.04 1.49 1.08 1hylB1 ILE 35 HG13 -0.13 -0.05 -0.47 -0.04 1.21 0.52 1hylB1 ILE 35 HG23 -0.02 0.03 -0.21 -0.04 0.93 0.68 1hylB1 ILE 35 HD13 -0.11 0.00 -0.31 -0.04 0.88 0.43 1hylB1 THR 36 H 0.00 0.59 0.35 -0.55 8.28 8.67 1hylB1 THR 36 HA 0.03 0.28 0.96 -0.75 4.39 4.91 1hylB1 THR 36 HB 0.01 -0.12 0.19 -0.04 4.32 4.36 1hylB1 THR 36 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 1hylB1 LEU 37 H 0.01 0.66 0.15 -0.55 8.37 8.65 1hylB1 LEU 37 HA -0.02 0.14 0.71 -0.75 4.35 4.43 1hylB1 LEU 37 HB2 0.00 -0.21 0.05 -0.04 1.64 1.44 1hylB1 LEU 37 HB3 -0.02 0.02 0.14 -0.04 1.64 1.73 1hylB1 LEU 37 HG 0.02 0.14 -0.10 -0.04 1.64 1.66 1hylB1 LEU 37 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 1hylB1 LEU 37 HD23 -0.02 -0.00 -0.25 -0.04 0.89 0.57 1hylB1 GLN 37 H 0.00 0.43 -0.66 -0.55 8.47 7.70 1hylB1 GLN 37 HA 0.01 0.13 0.23 -0.75 4.36 3.98 1hylB1 GLN 37 HB2 0.01 0.19 0.03 -0.04 2.15 2.34 1hylB1 GLN 37 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1hylB1 GLN 37 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 1hylB1 GLN 37 HG3 0.01 -0.00 -0.43 -0.04 2.39 1.92 1hylB1 GLN 37 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 1hylB1 GLN 37 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 1hylB1 ASP 37 H -0.00 0.06 -0.22 -0.55 8.40 7.69 1hylB1 ASP 37 HA 0.00 0.22 0.73 -0.75 4.63 4.82 1hylB1 ASP 37 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 1hylB1 ASP 37 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 1hylB1 GLN 37 H 0.00 0.43 -0.66 -0.55 8.47 7.70 1hylB1 GLN 37 HA 0.01 0.13 0.23 -0.75 4.36 3.98 1hylB1 GLN 37 HB2 0.01 0.19 0.03 -0.04 2.15 2.34 1hylB1 GLN 37 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1hylB1 GLN 37 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 1hylB1 GLN 37 HG3 0.01 -0.00 -0.43 -0.04 2.39 1.92 1hylB1 GLN 37 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 1hylB1 GLN 37 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 1hylB1 ARG 38 H 0.01 -0.06 -0.36 -0.55 8.46 7.50 1hylB1 ARG 38 HA 0.03 0.17 0.66 -0.75 4.34 4.44 1hylB1 ARG 38 HB2 0.03 -0.09 0.01 -0.04 1.90 1.81 1hylB1 ARG 38 HB3 0.04 0.07 -0.01 -0.04 1.80 1.85 1hylB1 ARG 38 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 1hylB1 ARG 38 HG3 0.02 0.08 -0.09 -0.04 1.67 1.63 1hylB1 ARG 38 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1hylB1 ARG 38 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.10 1hylB1 ARG 39 H 0.05 0.15 0.18 -0.55 8.46 8.28 1hylB1 ARG 39 HA 0.07 0.35 0.97 -0.75 4.34 4.98 1hylB1 ARG 39 HB2 0.05 0.03 0.04 -0.04 1.90 1.98 1hylB1 ARG 39 HB3 0.06 -0.05 0.18 -0.04 1.80 1.95 1hylB1 ARG 39 HG2 0.14 -0.04 -0.13 -0.04 1.67 1.60 1hylB1 ARG 39 HG3 0.14 0.12 -0.01 -0.04 1.67 1.88 1hylB1 ARG 39 HD2 0.14 -0.01 -0.08 -0.04 3.22 3.23 1hylB1 ARG 39 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 1hylB1 VAL 40 H 0.09 0.61 0.31 -0.55 8.24 8.70 1hylB1 VAL 40 HA 0.14 0.09 0.77 -0.75 4.13 4.37 1hylB1 VAL 40 HB 0.05 0.01 0.05 -0.04 2.12 2.18 1hylB1 VAL 40 HG13 0.07 0.01 -0.09 -0.04 0.97 0.93 1hylB1 VAL 40 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.74 1hylB1 TRP 41 H 0.28 0.15 0.22 -0.55 7.97 8.07 1hylB1 TRP 41 HA 0.01 0.37 1.13 -0.75 4.62 5.38 1hylB1 TRP 41 HB2 0.02 -0.03 0.07 -0.04 3.23 3.25 1hylB1 TRP 41 HB3 0.04 -0.05 0.15 -0.04 3.23 3.32 1hylB1 TRP 41 HD1 0.08 0.08 -0.22 -0.04 7.22 7.12 1hylB1 TRP 41 HE1 0.28 -0.14 -0.08 -0.04 10.20 10.21 1hylB1 TRP 41 HE3 -0.21 -0.00 -0.04 -0.04 7.59 7.29 1hylB1 TRP 41 HZ2 -1.49 0.01 0.06 -0.04 7.44 5.97 1hylB1 TRP 41 HZ3 -0.70 -0.01 -0.14 -0.04 7.13 6.24 1hylB1 TRP 41 HH2 -0.96 -0.07 -0.01 -0.04 7.19 6.11 1hylB1 CYS 42 H -0.94 0.56 0.38 -0.55 8.50 7.96 1hylB1 CYS 42 HA -0.05 0.16 0.58 -0.75 4.58 4.51 1hylB1 CYS 42 HB2 -0.22 -0.08 -0.07 -0.04 2.97 2.57 1hylB1 CYS 42 HB3 -0.15 0.18 0.11 -0.04 2.97 3.06 1hylB1 GLY 43 H -0.02 0.62 0.26 -0.55 8.43 8.74 1hylB1 GLY 43 HA2 0.00 0.20 1.07 -0.51 4.01 4.77 1hylB1 GLY 43 HA3 0.14 0.00 0.47 -0.51 4.01 4.11 1hylB1 GLY 44 H 0.10 0.50 0.37 -0.55 8.43 8.86 1hylB1 GLY 44 HA2 0.03 0.33 0.52 -0.51 4.01 4.39 1hylB1 GLY 44 HA3 0.03 -0.05 0.31 -0.51 4.01 3.78 1hylB1 SER 45 H 0.08 0.55 0.38 -0.55 8.46 8.93 1hylB1 SER 45 HA 0.18 0.32 1.13 -0.75 4.49 5.37 1hylB1 SER 45 HB2 0.06 -0.09 0.10 -0.04 3.95 3.98 1hylB1 SER 45 HB3 0.08 0.04 0.02 -0.04 3.93 4.03 1hylB1 LEU 46 H 0.18 0.65 0.30 -0.55 8.37 8.95 1hylB1 LEU 46 HA 0.14 0.11 0.72 -0.75 4.35 4.56 1hylB1 LEU 46 HB2 0.14 0.01 0.06 -0.04 1.64 1.81 1hylB1 LEU 46 HB3 0.15 0.04 0.27 -0.04 1.64 2.06 1hylB1 LEU 46 HG 0.22 -0.07 -0.25 -0.04 1.64 1.50 1hylB1 LEU 46 HD13 0.14 0.01 -0.05 -0.04 0.93 0.99 1hylB1 LEU 46 HD23 0.21 0.03 -0.27 -0.04 0.89 0.81 1hylB1 ILE 47 H 0.18 0.54 0.39 -0.55 8.25 8.81 1hylB1 ILE 47 HA 0.09 0.21 1.07 -0.75 4.18 4.79 1hylB1 ILE 47 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 1hylB1 ILE 47 HG12 0.17 0.05 -0.15 -0.04 1.49 1.52 1hylB1 ILE 47 HG13 0.24 -0.01 -0.26 -0.04 1.21 1.14 1hylB1 ILE 47 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.78 1hylB1 ILE 47 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1hylB1 ASP 48 H 0.25 0.42 0.25 -0.55 8.40 8.77 1hylB1 ASP 48 HA 0.31 0.15 0.48 -0.75 4.63 4.82 1hylB1 ASP 48 HB2 0.36 0.19 -0.11 -0.04 2.71 3.10 1hylB1 ASP 48 HB3 0.52 -0.07 -0.05 -0.04 2.70 3.06 1hylB1 ASN 49 H 0.09 0.19 0.14 -0.55 8.53 8.40 1hylB1 ASN 49 HA -0.15 0.14 0.42 -0.75 4.76 4.42 1hylB1 ASN 49 HB2 -0.37 -0.05 0.03 -0.04 2.88 2.45 1hylB1 ASN 49 HB3 -1.04 0.17 0.19 -0.04 2.79 2.07 1hylB1 ASN 49 HD21 -0.85 -0.08 0.09 -0.04 7.03 6.15 1hylB1 ASN 49 HD22 -1.00 0.54 0.28 -0.04 7.74 7.52 1hylB1 LYS 50 H 0.09 0.01 -0.27 -0.55 8.42 7.69 1hylB1 LYS 50 HA -0.21 0.30 0.71 -0.75 4.32 4.37 1hylB1 LYS 50 HB2 -0.24 -0.02 0.03 -0.04 1.87 1.61 1hylB1 LYS 50 HB3 -0.51 0.10 0.23 -0.04 1.79 1.57 1hylB1 LYS 50 HG2 -0.08 0.03 -0.04 -0.04 1.46 1.34 1hylB1 LYS 50 HG3 -0.02 -0.15 -0.28 -0.04 1.46 0.96 1hylB1 LYS 50 HD2 -0.07 0.04 0.05 -0.04 1.69 1.68 1hylB1 LYS 50 HD3 0.08 -0.03 0.02 -0.04 1.68 1.70 1hylB1 LYS 50 HE2 0.12 -0.05 -0.01 -0.04 2.99 3.01 1hylB1 LYS 50 HE3 0.08 0.05 0.00 -0.04 2.99 3.08 1hylB1 TRP 51 H 0.19 0.29 -0.19 -0.55 7.97 7.71 1hylB1 TRP 51 HA 0.02 0.36 1.10 -0.75 4.62 5.34 1hylB1 TRP 51 HB2 0.08 -0.12 -0.06 -0.04 3.23 3.08 1hylB1 TRP 51 HB3 0.05 0.05 -0.17 -0.04 3.23 3.11 1hylB1 TRP 51 HD1 0.06 -0.18 -0.19 -0.04 7.22 6.87 1hylB1 TRP 51 HE1 0.02 0.07 -0.05 -0.04 10.20 10.20 1hylB1 TRP 51 HE3 0.01 -0.01 -0.30 -0.04 7.59 7.24 1hylB1 TRP 51 HZ2 -0.02 0.09 0.04 -0.04 7.44 7.50 1hylB1 TRP 51 HZ3 -0.03 -0.07 -0.26 -0.04 7.13 6.73 1hylB1 TRP 51 HH2 -0.04 0.04 -0.06 -0.04 7.19 7.09 1hylB1 ILE 52 H 0.24 0.62 0.28 -0.55 8.25 8.85 1hylB1 ILE 52 HA 0.15 0.27 0.95 -0.75 4.18 4.79 1hylB1 ILE 52 HB 0.08 -0.07 0.02 -0.04 1.89 1.87 1hylB1 ILE 52 HG12 0.05 -0.01 -0.24 -0.04 1.49 1.24 1hylB1 ILE 52 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.97 1hylB1 ILE 52 HG23 0.05 0.00 -0.30 -0.04 0.93 0.65 1hylB1 ILE 52 HD13 0.08 0.02 -0.24 -0.04 0.88 0.70 1hylB1 LEU 53 H 0.11 0.54 0.33 -0.55 8.37 8.80 1hylB1 LEU 53 HA 0.13 0.25 1.01 -0.75 4.35 4.98 1hylB1 LEU 53 HB2 0.07 -0.03 0.06 -0.04 1.64 1.70 1hylB1 LEU 53 HB3 0.06 -0.01 0.19 -0.04 1.64 1.83 1hylB1 LEU 53 HG 0.05 0.07 -0.08 -0.04 1.64 1.64 1hylB1 LEU 53 HD13 0.15 0.03 0.04 -0.04 0.93 1.11 1hylB1 LEU 53 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1hylB1 THR 54 H 0.06 0.57 0.34 -0.55 8.28 8.69 1hylB1 THR 54 HA -0.01 0.32 0.70 -0.75 4.39 4.66 1hylB1 THR 54 HB -0.01 0.02 -0.26 -0.04 4.32 4.04 1hylB1 THR 54 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 1hylB1 ALA 55 H -0.12 0.18 0.18 -0.55 8.40 8.09 1hylB1 ALA 55 HA -0.13 0.35 0.70 -0.75 4.34 4.50 1hylB1 ALA 55 HB3 -0.18 0.02 0.11 -0.04 1.41 1.31 1hylB1 ALA 56 H -0.34 0.17 -0.37 -0.55 8.40 7.31 1hylB1 ALA 56 HA -0.19 0.09 0.23 -0.75 4.34 3.72 1hylB1 ALA 56 HB3 -0.75 0.08 0.06 -0.04 1.41 0.76 1hylB1 HIS 57 H -0.30 0.09 -0.28 -0.55 8.41 7.38 1hylB1 HIS 57 HA 0.00 0.11 0.28 -0.75 4.63 4.26 1hylB1 HIS 57 HB2 0.31 0.06 0.06 -0.04 3.26 3.66 1hylB1 HIS 57 HB3 0.15 -0.02 0.04 -0.04 3.20 3.32 1hylB1 HIS 57 HD2 0.20 0.00 -0.17 -0.04 6.97 6.95 1hylB1 HIS 57 HE1 -0.02 0.03 0.10 -0.04 7.75 7.82 1hylB1 CYS 58 H -0.31 0.17 -0.64 -0.55 8.50 7.18 1hylB1 CYS 58 HA -0.09 0.12 0.45 -0.75 4.58 4.31 1hylB1 CYS 58 HB2 -0.20 0.15 0.03 -0.04 2.97 2.91 1hylB1 CYS 58 HB3 -0.13 0.03 -0.15 -0.04 2.97 2.67 1hylB1 VAL 59 H -0.05 0.17 -0.21 -0.55 8.24 7.60 1hylB1 VAL 59 HA -0.03 0.23 0.68 -0.75 4.13 4.26 1hylB1 VAL 59 HB -0.00 0.01 -0.08 -0.04 2.12 2.01 1hylB1 VAL 59 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.57 1hylB1 VAL 59 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.68 1hylB1 HIS 59 H 0.18 0.53 -0.03 -0.55 8.41 8.55 1hylB1 HIS 59 HA 0.04 0.02 0.31 -0.75 4.63 4.24 1hylB1 HIS 59 HB2 0.15 -0.01 0.05 -0.04 3.26 3.42 1hylB1 HIS 59 HB3 -0.01 0.16 0.09 -0.04 3.20 3.40 1hylB1 HIS 59 HD2 0.10 0.05 -0.10 -0.04 6.97 6.97 1hylB1 HIS 59 HE1 0.10 -0.02 -0.09 -0.04 7.75 7.70 1hylB1 ASP 60 H -0.35 0.08 -0.52 -0.55 8.40 7.06 1hylB1 ASP 60 HA -0.10 0.21 0.73 -0.75 4.63 4.71 1hylB1 ASP 60 HB2 -0.13 -0.08 0.15 -0.04 2.71 2.61 1hylB1 ASP 60 HB3 -0.38 0.04 -0.09 -0.04 2.70 2.22 1hylB1 ALA 61 H -0.05 0.58 -0.25 -0.55 8.40 8.13 1hylB1 ALA 61 HA -0.03 0.01 0.61 -0.75 4.34 4.17 1hylB1 ALA 61 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.33 1hylB1 VAL 62 H -0.01 0.68 0.35 -0.55 8.24 8.71 1hylB1 VAL 62 HA -0.00 0.16 0.87 -0.75 4.13 4.41 1hylB1 VAL 62 HB -0.00 0.08 -0.07 -0.04 2.12 2.08 1hylB1 VAL 62 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1hylB1 VAL 62 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 1hylB1 SER 63 H -0.01 0.30 0.31 -0.55 8.46 8.52 1hylB1 SER 63 HA -0.02 0.18 0.52 -0.75 4.49 4.42 1hylB1 SER 63 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 1hylB1 SER 63 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.97 1hylB1 VAL 64 H -0.03 0.26 0.18 -0.55 8.24 8.09 1hylB1 VAL 64 HA -0.03 0.30 0.89 -0.75 4.13 4.53 1hylB1 VAL 64 HB -0.05 -0.07 -0.05 -0.04 2.12 1.90 1hylB1 VAL 64 HG13 -0.10 0.02 -0.36 -0.04 0.97 0.50 1hylB1 VAL 64 HG23 -0.04 -0.02 -0.37 -0.04 0.95 0.48 1hylB1 VAL 65 H -0.03 0.57 0.28 -0.55 8.24 8.52 1hylB1 VAL 65 HA -0.13 0.20 0.94 -0.75 4.13 4.39 1hylB1 VAL 65 HB -0.00 -0.06 0.16 -0.04 2.12 2.18 1hylB1 VAL 65 HG13 -0.38 0.02 -0.15 -0.04 0.97 0.42 1hylB1 VAL 65 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 1hylB1 VAL 66 H -0.20 0.71 0.24 -0.55 8.24 8.43 1hylB1 VAL 66 HA -0.14 0.21 0.78 -0.75 4.13 4.23 1hylB1 VAL 66 HB -0.10 -0.03 -0.00 -0.04 2.12 1.95 1hylB1 VAL 66 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 1hylB1 VAL 66 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.52 1hylB1 TYR 67 H 0.06 0.67 0.35 -0.55 8.29 8.82 1hylB1 TYR 67 HA 0.03 0.21 1.00 -0.75 4.56 5.05 1hylB1 TYR 67 HB2 -0.02 -0.12 0.24 -0.04 3.06 3.12 1hylB1 TYR 67 HB3 0.03 0.28 0.03 -0.04 2.98 3.28 1hylB1 TYR 67 HD2 0.01 0.07 -0.33 -0.04 7.15 6.86 1hylB1 TYR 67 HE2 0.18 0.03 -0.18 -0.04 6.85 6.84 1hylB1 LEU 68 H 0.13 0.63 0.32 -0.55 8.37 8.90 1hylB1 LEU 68 HA 0.15 0.27 0.96 -0.75 4.35 4.97 1hylB1 LEU 68 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1hylB1 LEU 68 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 1hylB1 LEU 68 HG 0.10 0.01 -0.08 -0.04 1.64 1.63 1hylB1 LEU 68 HD13 0.10 0.04 -0.15 -0.04 0.93 0.88 1hylB1 LEU 68 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 1hylB1 GLY 69 H 0.14 0.36 0.21 -0.55 8.43 8.59 1hylB1 GLY 69 HA2 0.09 0.34 0.36 -0.51 4.01 4.29 1hylB1 GLY 69 HA3 0.10 -0.06 0.29 -0.51 4.01 3.83 1hylB1 SER 70 H 0.20 0.44 -0.00 -0.55 8.46 8.55 1hylB1 SER 70 HA 0.12 0.08 0.67 -0.75 4.49 4.60 1hylB1 SER 70 HB2 0.12 -0.01 -0.28 -0.04 3.95 3.74 1hylB1 SER 70 HB3 0.15 0.31 -0.36 -0.04 3.93 3.99 1hylB1 ALA 71 H 0.15 0.07 0.02 -0.55 8.40 8.09 1hylB1 ALA 71 HA 0.28 0.22 0.73 -0.75 4.34 4.82 1hylB1 ALA 71 HB3 0.11 -0.01 -0.15 -0.04 1.41 1.31 1hylB1 VAL 72 H 0.19 0.00 -0.35 -0.55 8.24 7.53 1hylB1 VAL 72 HA 0.20 0.24 0.74 -0.75 4.13 4.56 1hylB1 VAL 72 HB 0.06 -0.06 -0.02 -0.04 2.12 2.06 1hylB1 VAL 72 HG13 0.02 0.06 -0.10 -0.04 0.97 0.91 1hylB1 VAL 72 HG23 0.09 -0.03 -0.08 -0.04 0.95 0.89 1hylB1 GLN 73 H -0.00 0.66 0.27 -0.55 8.47 8.86 1hylB1 GLN 73 HA -1.37 0.00 0.35 -0.75 4.36 2.59 1hylB1 GLN 73 HB2 -0.54 0.14 0.16 -0.04 2.15 1.87 1hylB1 GLN 73 HB3 -0.46 -0.05 0.10 -0.04 2.02 1.58 1hylB1 GLN 73 HG2 -2.33 -0.02 -0.06 -0.04 2.40 -0.05 1hylB1 GLN 73 HG3 -2.52 -0.03 0.04 -0.04 2.39 -0.16 1hylB1 GLN 73 HE21 -1.17 0.03 -0.01 -0.04 6.97 5.78 1hylB1 GLN 73 HE22 -4.07 -0.05 -0.02 -0.04 7.69 3.51 1hylB1 TYR 74 H -1.06 0.12 0.15 -0.55 8.29 6.94 1hylB1 TYR 74 HA -1.58 -0.01 0.27 -0.75 4.56 2.49 1hylB1 TYR 74 HB2 -0.32 0.16 0.07 -0.04 3.06 2.93 1hylB1 TYR 74 HB3 -0.27 -0.03 0.17 -0.04 2.98 2.81 1hylB1 TYR 74 HD2 -0.18 0.05 -0.16 -0.04 7.15 6.82 1hylB1 TYR 74 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.69 1hylB1 GLU 75 H -0.34 0.38 -0.20 -0.55 8.60 7.89 1hylB1 GLU 75 HA 0.07 0.15 0.70 -0.75 4.29 4.46 1hylB1 GLU 75 HB2 -0.00 0.16 -0.15 -0.04 2.09 2.05 1hylB1 GLU 75 HB3 0.06 -0.10 -0.09 -0.04 1.99 1.82 1hylB1 GLU 75 HG2 0.03 0.07 -0.02 -0.04 2.34 2.38 1hylB1 GLU 75 HG3 -0.01 0.07 -0.27 -0.04 2.34 2.10 1hylB1 GLY 76 H 0.14 0.28 0.08 -0.55 8.43 8.38 1hylB1 GLY 76 HA2 0.15 -0.03 0.18 -0.51 4.01 3.81 1hylB1 GLY 76 HA3 0.22 0.10 0.29 -0.51 4.01 4.11 1hylB1 GLU 80 H 0.10 0.29 0.20 -0.55 8.60 8.65 1hylB1 GLU 80 HA 0.07 0.12 0.81 -0.75 4.29 4.53 1hylB1 GLU 80 HB2 0.06 -0.02 0.16 -0.04 2.09 2.24 1hylB1 GLU 80 HB3 0.07 0.01 0.14 -0.04 1.99 2.16 1hylB1 GLU 80 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 1hylB1 GLU 80 HG3 0.06 0.05 -0.23 -0.04 2.34 2.18 1hylB1 ALA 81 H 0.08 0.43 0.03 -0.55 8.40 8.39 1hylB1 ALA 81 HA 0.03 0.20 0.77 -0.75 4.34 4.59 1hylB1 ALA 81 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.38 1hylB1 VAL 82 H -0.01 0.26 -0.01 -0.55 8.24 7.93 1hylB1 VAL 82 HA -0.17 0.37 0.87 -0.75 4.13 4.45 1hylB1 VAL 82 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 1hylB1 VAL 82 HG13 -0.32 0.00 -0.11 -0.04 0.97 0.50 1hylB1 VAL 82 HG23 0.12 -0.00 -0.30 -0.04 0.95 0.72 1hylB1 VAL 83 H -0.14 0.41 0.18 -0.55 8.24 8.14 1hylB1 VAL 83 HA -0.07 0.19 0.96 -0.75 4.13 4.45 1hylB1 VAL 83 HB -0.07 0.05 0.10 -0.04 2.12 2.17 1hylB1 VAL 83 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.66 1hylB1 VAL 83 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 1hylB1 ASN 84 H -0.07 0.18 0.19 -0.55 8.53 8.29 1hylB1 ASN 84 HA -0.08 0.21 1.11 -0.75 4.76 5.24 1hylB1 ASN 84 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.86 1hylB1 ASN 84 HB3 -0.05 0.06 0.08 -0.04 2.79 2.84 1hylB1 ASN 84 HD21 -0.05 0.02 -0.11 -0.04 7.03 6.86 1hylB1 ASN 84 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.61 1hylB1 SER 85 H -0.06 0.45 0.31 -0.55 8.46 8.61 1hylB1 SER 85 HA -0.08 0.10 0.43 -0.75 4.49 4.18 1hylB1 SER 85 HB2 -0.04 0.04 -0.06 -0.04 3.95 3.84 1hylB1 SER 85 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 1hylB1 GLU 86 H -0.12 0.64 0.38 -0.55 8.60 8.96 1hylB1 GLU 86 HA -0.06 0.13 0.85 -0.75 4.29 4.46 1hylB1 GLU 86 HB2 -0.16 0.02 -0.07 -0.04 2.09 1.84 1hylB1 GLU 86 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1hylB1 GLU 86 HG2 -0.07 -0.00 -0.01 -0.04 2.34 2.22 1hylB1 GLU 86 HG3 -0.10 0.08 -0.05 -0.04 2.34 2.22 1hylB1 ARG 87 H -0.08 0.37 0.24 -0.55 8.46 8.44 1hylB1 ARG 87 HA -0.01 0.15 0.56 -0.75 4.34 4.30 1hylB1 ARG 87 HB2 -0.04 0.07 -0.45 -0.04 1.90 1.45 1hylB1 ARG 87 HB3 -0.01 -0.10 -0.10 -0.04 1.80 1.55 1hylB1 ARG 87 HG2 0.05 -0.03 -0.06 -0.04 1.67 1.60 1hylB1 ARG 87 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 1hylB1 ARG 87 HD2 0.10 -0.02 -0.10 -0.04 3.22 3.16 1hylB1 ARG 87 HD3 0.05 0.00 -0.03 -0.04 3.22 3.19 1hylB1 ILE 88 H 0.04 0.30 0.09 -0.55 8.25 8.14 1hylB1 ILE 88 HA 0.09 0.21 0.98 -0.75 4.18 4.71 1hylB1 ILE 88 HB 0.04 0.04 0.08 -0.04 1.89 2.01 1hylB1 ILE 88 HG12 0.02 -0.02 -0.19 -0.04 1.49 1.26 1hylB1 ILE 88 HG13 0.01 -0.08 -0.57 -0.04 1.21 0.52 1hylB1 ILE 88 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.67 1hylB1 ILE 88 HD13 0.00 0.02 -0.36 -0.04 0.88 0.50 1hylB1 ILE 89 H 0.19 0.66 0.22 -0.55 8.25 8.77 1hylB1 ILE 89 HA 0.13 0.19 1.04 -0.75 4.18 4.79 1hylB1 ILE 89 HB 0.12 -0.05 0.18 -0.04 1.89 2.09 1hylB1 ILE 89 HG12 0.02 0.03 -0.02 -0.04 1.49 1.49 1hylB1 ILE 89 HG13 0.09 0.05 -0.06 -0.04 1.21 1.25 1hylB1 ILE 89 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1hylB1 ILE 89 HD13 0.25 -0.01 -0.15 -0.04 0.88 0.92 1hylB1 SER 90 H 0.17 0.25 0.09 -0.55 8.46 8.42 1hylB1 SER 90 HA 0.18 0.07 0.82 -0.75 4.49 4.81 1hylB1 SER 90 HB2 0.13 0.09 0.02 -0.04 3.95 4.14 1hylB1 SER 90 HB3 0.16 0.06 -0.07 -0.04 3.93 4.04 1hylB1 HIS 91 H 0.04 0.40 0.32 -0.55 8.41 8.62 1hylB1 HIS 91 HA 0.24 0.01 0.50 -0.75 4.63 4.63 1hylB1 HIS 91 HB2 -0.90 0.12 0.22 -0.04 3.26 2.65 1hylB1 HIS 91 HB3 -0.27 0.10 0.33 -0.04 3.20 3.32 1hylB1 HIS 91 HD2 -1.83 0.00 -0.02 -0.04 6.97 5.08 1hylB1 HIS 91 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 1hylB1 SER 92 H 0.10 0.14 0.23 -0.55 8.46 8.38 1hylB1 SER 92 HA 0.15 0.10 0.27 -0.75 4.49 4.26 1hylB1 SER 92 HB2 0.09 0.02 0.03 -0.04 3.95 4.06 1hylB1 SER 92 HB3 0.10 0.05 0.15 -0.04 3.93 4.19 1hylB1 MET 93 H 0.46 -0.00 -0.26 -0.55 8.47 8.12 1hylB1 MET 93 HA 0.10 0.19 0.76 -0.75 4.52 4.82 1hylB1 MET 93 HB2 0.20 -0.04 -0.04 -0.04 2.15 2.23 1hylB1 MET 93 HB3 0.08 -0.01 0.13 -0.04 2.03 2.18 1hylB1 MET 93 HG2 0.26 -0.04 -0.01 -0.04 2.63 2.79 1hylB1 MET 93 HG3 0.15 -0.01 0.00 -0.04 2.56 2.66 1hylB1 MET 93 HE3 0.04 0.00 0.00 -0.04 2.10 2.11 1hylB1 PHE 94 H 0.25 0.51 -0.25 -0.55 8.34 8.30 1hylB1 PHE 94 HA -0.15 0.22 0.49 -0.75 4.62 4.42 1hylB1 PHE 94 HB2 -0.10 0.05 0.16 -0.04 3.15 3.22 1hylB1 PHE 94 HB3 -0.04 0.06 0.08 -0.04 3.06 3.12 1hylB1 PHE 94 HD2 -0.15 0.16 -0.28 -0.04 7.28 6.97 1hylB1 PHE 94 HE2 -0.44 0.01 -0.19 -0.04 7.38 6.72 1hylB1 PHE 94 HZ -0.17 0.04 -0.11 -0.04 7.32 7.03 1hylB1 ASN 95 H -0.29 0.46 0.14 -0.55 8.53 8.29 1hylB1 ASN 95 HA -0.45 0.28 0.90 -0.75 4.76 4.74 1hylB1 ASN 95 HB2 -0.18 0.18 -0.01 -0.04 2.88 2.83 1hylB1 ASN 95 HB3 -0.22 -0.22 0.23 -0.04 2.79 2.53 1hylB1 ASN 95 HD21 -0.12 0.03 -0.01 -0.04 7.03 6.90 1hylB1 ASN 95 HD22 -0.11 0.07 0.00 -0.04 7.74 7.66 1hylB1 PRO 96 HA -0.83 0.07 0.44 -0.51 4.44 3.61 1hylB1 PRO 96 HB2 -0.31 0.02 0.02 -0.04 2.28 1.98 1hylB1 PRO 96 HB3 -0.29 0.06 0.05 -0.04 2.02 1.79 1hylB1 PRO 96 HG2 -0.29 0.07 0.02 -0.04 2.03 1.79 1hylB1 PRO 96 HG3 -0.71 0.04 -0.05 -0.04 2.03 1.27 1hylB1 PRO 96 HD2 -0.41 0.09 0.19 -0.04 3.68 3.50 1hylB1 PRO 96 HD3 -0.76 0.40 -0.04 -0.04 3.65 3.20 1hylB1 ASP 97 H -0.35 0.08 -0.22 -0.55 8.40 7.37 1hylB1 ASP 97 HA -0.25 0.16 0.34 -0.75 4.63 4.13 1hylB1 ASP 97 HB2 -0.17 -0.04 0.04 -0.04 2.71 2.51 1hylB1 ASP 97 HB3 -0.13 0.06 0.00 -0.04 2.70 2.59 1hylB1 THR 98 H -0.27 -0.01 -0.17 -0.55 8.28 7.29 1hylB1 THR 98 HA -0.12 0.29 0.95 -0.75 4.39 4.75 1hylB1 THR 98 HB -0.08 0.13 0.07 -0.04 4.32 4.39 1hylB1 THR 98 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.95 1hylB1 TYR 99 H -0.37 0.32 -0.11 -0.55 8.29 7.58 1hylB1 TYR 99 HA 0.18 0.06 0.24 -0.75 4.56 4.29 1hylB1 TYR 99 HB2 -0.21 0.29 0.20 -0.04 3.06 3.30 1hylB1 TYR 99 HB3 0.21 -0.14 0.16 -0.04 2.98 3.17 1hylB1 TYR 99 HD2 -0.11 -0.03 -0.23 -0.04 7.15 6.75 1hylB1 TYR 99 HE2 -0.25 -0.03 -0.02 -0.04 6.85 6.50 1hylB1 LEU 100 H -0.05 0.03 -0.09 -0.55 8.37 7.71 1hylB1 LEU 100 HA 0.07 0.06 0.42 -0.75 4.35 4.15 1hylB1 LEU 100 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1hylB1 LEU 100 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 1hylB1 LEU 100 HG -0.02 0.02 -0.13 -0.04 1.64 1.48 1hylB1 LEU 100 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1hylB1 LEU 100 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 1hylB1 ASN 101 H 0.06 0.13 0.15 -0.55 8.53 8.32 1hylB1 ASN 101 HA -0.23 0.02 0.28 -0.75 4.76 4.07 1hylB1 ASN 101 HB2 -0.21 0.25 -0.36 -0.04 2.88 2.52 1hylB1 ASN 101 HB3 -1.19 -0.07 0.04 -0.04 2.79 1.53 1hylB1 ASN 101 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.88 1hylB1 ASN 101 HD22 -0.07 0.48 -0.17 -0.04 7.74 7.94 1hylB1 ASP 102 H -0.05 0.20 -0.14 -0.55 8.40 7.86 1hylB1 ASP 102 HA -0.33 0.07 0.49 -0.75 4.63 4.11 1hylB1 ASP 102 HB2 0.29 0.28 -0.03 -0.04 2.71 3.21 1hylB1 ASP 102 HB3 0.07 0.01 0.19 -0.04 2.70 2.93 1hylB1 VAL 103 H -0.47 0.56 0.22 -0.55 8.24 8.00 1hylB1 VAL 103 HA -0.24 0.32 0.93 -0.75 4.13 4.39 1hylB1 VAL 103 HB -0.80 -0.06 -0.44 -0.04 2.12 0.77 1hylB1 VAL 103 HG13 -1.36 0.01 -0.11 -0.04 0.97 -0.53 1hylB1 VAL 103 HG23 -0.15 0.03 -0.00 -0.04 0.95 0.79 1hylB1 ALA 104 H -0.01 0.63 0.22 -0.55 8.40 8.70 1hylB1 ALA 104 HA 0.32 0.20 0.75 -0.75 4.34 4.85 1hylB1 ALA 104 HB3 0.03 -0.01 -0.34 -0.04 1.41 1.04 1hylB1 LEU 105 H 0.29 0.77 0.28 -0.55 8.37 9.16 1hylB1 LEU 105 HA 0.22 0.32 1.00 -0.75 4.35 5.14 1hylB1 LEU 105 HB2 0.11 -0.03 0.07 -0.04 1.64 1.75 1hylB1 LEU 105 HB3 0.32 0.03 -0.12 -0.04 1.64 1.83 1hylB1 LEU 105 HG 0.21 -0.10 -0.33 -0.04 1.64 1.38 1hylB1 LEU 105 HD13 -0.74 0.00 -0.13 -0.04 0.93 0.01 1hylB1 LEU 105 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.76 1hylB1 ILE 106 H 0.25 0.62 0.27 -0.55 8.25 8.84 1hylB1 ILE 106 HA 0.09 0.20 0.96 -0.75 4.18 4.68 1hylB1 ILE 106 HB 0.05 -0.10 0.06 -0.04 1.89 1.86 1hylB1 ILE 106 HG12 0.05 0.00 -0.25 -0.04 1.49 1.26 1hylB1 ILE 106 HG13 -0.01 -0.00 -0.21 -0.04 1.21 0.95 1hylB1 ILE 106 HG23 -0.03 0.04 -0.16 -0.04 0.93 0.73 1hylB1 ILE 106 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 1hylB1 LYS 107 H -0.05 0.43 0.17 -0.55 8.42 8.42 1hylB1 LYS 107 HA -1.13 0.22 0.81 -0.75 4.32 3.46 1hylB1 LYS 107 HB2 -0.62 -0.01 0.05 -0.04 1.87 1.25 1hylB1 LYS 107 HB3 -0.33 -0.15 0.07 -0.04 1.79 1.34 1hylB1 LYS 107 HG2 -0.67 0.17 -0.02 -0.04 1.46 0.90 1hylB1 LYS 107 HG3 -1.76 0.04 0.11 -0.04 1.46 -0.18 1hylB1 LYS 107 HD2 -0.29 -0.00 -0.03 -0.04 1.69 1.33 1hylB1 LYS 107 HD3 -0.26 -0.06 -0.10 -0.04 1.68 1.22 1hylB1 LYS 107 HE2 -0.42 -0.00 0.04 -0.04 2.99 2.57 1hylB1 LYS 107 HE3 -0.16 -0.05 -0.01 -0.04 2.99 2.73 1hylB1 ILE 108 H -0.47 0.63 0.16 -0.55 8.25 8.02 1hylB1 ILE 108 HA -0.16 0.13 0.89 -0.75 4.18 4.28 1hylB1 ILE 108 HB -0.10 0.09 -0.09 -0.04 1.89 1.75 1hylB1 ILE 108 HG12 -0.11 -0.06 -0.50 -0.04 1.49 0.78 1hylB1 ILE 108 HG13 -0.17 -0.03 -0.34 -0.04 1.21 0.62 1hylB1 ILE 108 HG23 -0.08 -0.01 -0.42 -0.04 0.93 0.37 1hylB1 ILE 108 HD13 -0.04 0.02 -0.27 -0.04 0.88 0.55 1hylB1 PRO 109 HA -0.08 -0.01 0.70 -0.51 4.44 4.53 1hylB1 PRO 109 HB2 -0.04 0.08 -0.03 -0.04 2.28 2.25 1hylB1 PRO 109 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 1hylB1 PRO 109 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 1hylB1 PRO 109 HG3 -0.06 0.01 0.11 -0.04 2.03 2.05 1hylB1 PRO 109 HD2 -0.10 0.12 0.19 -0.04 3.68 3.85 1hylB1 PRO 109 HD3 -0.09 0.16 0.12 -0.04 3.65 3.80 1hylB1 HIS 111 H 0.02 0.04 0.13 -0.55 8.41 8.06 1hylB1 HIS 111 HA -0.10 0.17 0.20 -0.75 4.63 4.15 1hylB1 HIS 111 HB2 -0.08 -0.02 0.09 -0.04 3.26 3.21 1hylB1 HIS 111 HB3 -0.07 -0.04 0.09 -0.04 3.20 3.14 1hylB1 HIS 111 HD2 -0.06 -0.04 -0.03 -0.04 6.97 6.79 1hylB1 HIS 111 HE1 -0.12 -0.06 -0.12 -0.04 7.75 7.40 1hylB1 VAL 112 H -0.29 0.58 0.33 -0.55 8.24 8.31 1hylB1 VAL 112 HA -0.05 0.13 0.86 -0.75 4.13 4.32 1hylB1 VAL 112 HB -0.07 -0.07 -0.08 -0.04 2.12 1.86 1hylB1 VAL 112 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1hylB1 VAL 112 HG23 -0.05 0.06 -0.05 -0.04 0.95 0.88 1hylB1 GLU 113 H -0.03 0.16 0.09 -0.55 8.60 8.28 1hylB1 GLU 113 HA -0.23 0.10 0.88 -0.75 4.29 4.28 1hylB1 GLU 113 HB2 0.02 -0.03 0.10 -0.04 2.09 2.15 1hylB1 GLU 113 HB3 0.02 0.12 -0.12 -0.04 1.99 1.97 1hylB1 GLU 113 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 1hylB1 GLU 113 HG3 0.11 0.01 0.03 -0.04 2.34 2.45 1hylB1 TYR 114 H -0.29 0.07 0.12 -0.55 8.29 7.64 1hylB1 TYR 114 HA 0.02 0.13 0.37 -0.75 4.56 4.33 1hylB1 TYR 114 HB2 0.03 -0.09 0.15 -0.04 3.06 3.10 1hylB1 TYR 114 HB3 0.03 0.16 0.17 -0.04 2.98 3.31 1hylB1 TYR 114 HD2 0.02 0.03 -0.14 -0.04 7.15 7.02 1hylB1 TYR 114 HE2 0.03 0.01 -0.19 -0.04 6.85 6.66 1hylB1 THR 115 H 0.15 0.32 0.33 -0.55 8.28 8.54 1hylB1 THR 115 HA 0.08 0.20 0.79 -0.75 4.39 4.71 1hylB1 THR 115 HB 0.06 -0.05 0.20 -0.04 4.32 4.49 1hylB1 THR 115 HG23 0.07 0.09 -0.14 -0.04 1.22 1.20 1hylB1 ASP 116 H 0.05 0.15 0.15 -0.55 8.40 8.21 1hylB1 ASP 116 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1hylB1 ASP 116 HB2 0.03 -0.04 0.09 -0.04 2.71 2.76 1hylB1 ASP 116 HB3 0.03 0.05 0.06 -0.04 2.70 2.79 1hylB1 ASN 117 H 0.05 0.02 -0.15 -0.55 8.53 7.90 1hylB1 ASN 117 HA 0.03 0.22 0.87 -0.75 4.76 5.12 1hylB1 ASN 117 HB2 0.06 0.02 0.07 -0.04 2.88 2.99 1hylB1 ASN 117 HB3 0.06 -0.05 0.16 -0.04 2.79 2.92 1hylB1 ASN 117 HD21 0.05 0.02 -0.03 -0.04 7.03 7.02 1hylB1 ASN 117 HD22 0.05 0.04 0.04 -0.04 7.74 7.83 1hylB1 ILE 118 H 0.07 0.16 -0.34 -0.55 8.25 7.59 1hylB1 ILE 118 HA 0.08 0.44 0.96 -0.75 4.18 4.91 1hylB1 ILE 118 HB 0.13 -0.13 0.11 -0.04 1.89 1.96 1hylB1 ILE 118 HG12 0.09 0.03 -0.28 -0.04 1.49 1.29 1hylB1 ILE 118 HG13 0.08 -0.19 -0.44 -0.04 1.21 0.62 1hylB1 ILE 118 HG23 0.17 0.02 -0.18 -0.04 0.93 0.90 1hylB1 ILE 118 HD13 0.07 0.02 -0.16 -0.04 0.88 0.77 1hylB1 GLN 119 H 0.03 0.61 -0.06 -0.55 8.47 8.51 1hylB1 GLN 119 HA -0.35 0.10 0.79 -0.75 4.36 4.15 1hylB1 GLN 119 HB2 -0.01 -0.10 -0.19 -0.04 2.15 1.81 1hylB1 GLN 119 HB3 -0.12 0.11 -0.03 -0.04 2.02 1.94 1hylB1 GLN 119 HG2 0.00 0.01 -0.60 -0.04 2.40 1.77 1hylB1 GLN 119 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.18 1hylB1 GLN 119 HE21 0.07 -0.12 -0.08 -0.04 6.97 6.80 1hylB1 GLN 119 HE22 0.07 0.46 -0.01 -0.04 7.69 8.17 1hylB1 PRO 120 HA 0.01 0.28 0.70 -0.51 4.44 4.93 1hylB1 PRO 120 HB2 -0.02 0.12 -0.20 -0.04 2.28 2.13 1hylB1 PRO 120 HB3 0.04 -0.05 -0.30 -0.04 2.02 1.66 1hylB1 PRO 120 HG2 -0.29 0.03 -0.06 -0.04 2.03 1.68 1hylB1 PRO 120 HG3 -1.04 -0.03 -0.13 -0.04 2.03 0.79 1hylB1 PRO 120 HD2 -0.40 0.11 0.14 -0.04 3.68 3.49 1hylB1 PRO 120 HD3 -1.42 0.09 0.17 -0.04 3.65 2.45 1hylB1 ILE 121 H 0.01 0.44 0.29 -0.55 8.25 8.44 1hylB1 ILE 121 HA -0.11 0.13 0.75 -0.75 4.18 4.19 1hylB1 ILE 121 HB -0.36 -0.05 0.03 -0.04 1.89 1.47 1hylB1 ILE 121 HG12 -0.41 -0.11 -0.18 -0.04 1.49 0.75 1hylB1 ILE 121 HG13 -0.24 0.19 -0.10 -0.04 1.21 1.02 1hylB1 ILE 121 HG23 -0.11 0.03 -0.07 -0.04 0.93 0.75 1hylB1 ILE 121 HD13 -0.70 -0.03 -0.22 -0.04 0.88 -0.11 1hylB1 ARG 122 H -0.09 0.42 0.27 -0.55 8.46 8.50 1hylB1 ARG 122 HA 0.01 0.04 0.48 -0.75 4.34 4.11 1hylB1 ARG 122 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.89 1hylB1 ARG 122 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 1hylB1 ARG 122 HG2 0.00 -0.08 0.05 -0.04 1.67 1.60 1hylB1 ARG 122 HG3 -0.03 0.01 0.16 -0.04 1.67 1.76 1hylB1 ARG 122 HD2 -0.02 -0.06 0.04 -0.04 3.22 3.13 1hylB1 ARG 122 HD3 -0.04 0.19 -0.05 -0.04 3.22 3.28 1hylB1 LEU 123 H -0.00 0.12 0.22 -0.55 8.37 8.17 1hylB1 LEU 123 HA -0.11 0.17 0.88 -0.75 4.35 4.53 1hylB1 LEU 123 HB2 -0.36 -0.02 0.13 -0.04 1.64 1.35 1hylB1 LEU 123 HB3 -0.27 0.06 0.02 -0.04 1.64 1.41 1hylB1 LEU 123 HG -0.21 -0.01 0.01 -0.04 1.64 1.38 1hylB1 LEU 123 HD13 -0.14 0.03 -0.09 -0.04 0.93 0.69 1hylB1 LEU 123 HD23 -0.74 0.00 -0.04 -0.04 0.89 0.07 1hylB1 PRO 124 HA 0.04 0.02 0.54 -0.51 4.44 4.54 1hylB1 PRO 124 HB2 0.09 -0.02 -0.25 -0.04 2.28 2.07 1hylB1 PRO 124 HB3 0.11 0.05 0.00 -0.04 2.02 2.14 1hylB1 PRO 124 HG2 0.02 -0.01 -0.05 -0.04 2.03 1.95 1hylB1 PRO 124 HG3 0.05 0.01 -0.03 -0.04 2.03 2.02 1hylB1 PRO 124 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 1hylB1 PRO 124 HD3 -0.07 0.39 0.17 -0.04 3.65 4.11 1hylB1 SER 125 H 0.06 0.22 0.20 -0.55 8.46 8.40 1hylB1 SER 125 HA 0.06 0.16 0.59 -0.75 4.49 4.53 1hylB1 SER 125 HB2 0.10 0.16 -0.35 -0.04 3.95 3.81 1hylB1 SER 125 HB3 0.06 -0.01 -0.07 -0.04 3.93 3.87 1hylB1 GLY 125 H 0.04 0.22 0.13 -0.55 8.43 8.27 1hylB1 GLY 125 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1hylB1 GLY 125 HA3 0.02 0.02 0.44 -0.51 4.01 3.97 1hylB1 GLU 125 H 0.01 0.17 0.27 -0.55 8.60 8.50 1hylB1 GLU 125 HA -0.01 0.12 0.20 -0.75 4.29 3.85 1hylB1 GLU 125 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1hylB1 GLU 125 HB3 -0.02 0.03 0.08 -0.04 1.99 2.03 1hylB1 GLU 125 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.34 1hylB1 GLU 125 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1hylB1 GLU 126 H 0.02 0.38 0.04 -0.55 8.60 8.49 1hylB1 GLU 126 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1hylB1 GLU 126 HB2 0.07 0.07 0.24 -0.04 2.09 2.43 1hylB1 GLU 126 HB3 0.18 0.02 0.09 -0.04 1.99 2.24 1hylB1 GLU 126 HG2 0.13 -0.01 0.06 -0.04 2.34 2.49 1hylB1 GLU 126 HG3 0.05 -0.04 0.10 -0.04 2.34 2.41 1hylB1 LEU 127 H 0.02 0.38 -0.67 -0.55 8.37 7.55 1hylB1 LEU 127 HA 0.04 0.03 0.21 -0.75 4.35 3.87 1hylB1 LEU 127 HB2 0.01 0.19 -0.01 -0.04 1.64 1.79 1hylB1 LEU 127 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1hylB1 LEU 127 HG 0.03 -0.17 -0.26 -0.04 1.64 1.20 1hylB1 LEU 127 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1hylB1 LEU 127 HD23 0.04 0.04 -0.16 -0.04 0.89 0.77 1hylB1 ASN 128 H -0.05 0.47 -0.48 -0.55 8.53 7.93 1hylB1 ASN 128 HA -0.06 0.14 0.69 -0.75 4.76 4.78 1hylB1 ASN 128 HB2 -0.06 0.13 0.08 -0.04 2.88 2.99 1hylB1 ASN 128 HB3 -0.06 -0.07 0.09 -0.04 2.79 2.71 1hylB1 ASN 128 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.90 1hylB1 ASN 128 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.64 1hylB1 ASN 129 H -0.20 0.34 -0.15 -0.55 8.53 7.98 1hylB1 ASN 129 HA -0.29 -0.01 0.56 -0.75 4.76 4.27 1hylB1 ASN 129 HB2 -0.38 0.02 0.16 -0.04 2.88 2.64 1hylB1 ASN 129 HB3 -1.41 0.08 0.10 -0.04 2.79 1.52 1hylB1 ASN 129 HD21 -0.18 0.01 0.00 -0.04 7.03 6.82 1hylB1 ASN 129 HD22 -0.21 0.01 0.01 -0.04 7.74 7.51 1hylB1 LYS 130 H -0.26 0.09 0.23 -0.55 8.42 7.93 1hylB1 LYS 130 HA -0.09 0.25 0.67 -0.75 4.32 4.40 1hylB1 LYS 130 HB2 -0.09 -0.08 0.15 -0.04 1.87 1.81 1hylB1 LYS 130 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 1hylB1 LYS 130 HG2 -0.09 0.10 0.03 -0.04 1.46 1.46 1hylB1 LYS 130 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.38 1hylB1 LYS 130 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 1hylB1 LYS 130 HD3 -0.04 0.09 -0.04 -0.04 1.68 1.64 1hylB1 LYS 130 HE2 -0.06 0.14 -0.12 -0.04 2.99 2.92 1hylB1 LYS 130 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.84 1hylB1 PHE 131 H -0.45 0.01 -0.07 -0.55 8.34 7.28 1hylB1 PHE 131 HA -0.06 0.02 0.19 -0.75 4.62 4.02 1hylB1 PHE 131 HB2 -0.08 0.19 -0.07 -0.04 3.15 3.14 1hylB1 PHE 131 HB3 -0.11 -0.05 0.10 -0.04 3.06 2.95 1hylB1 PHE 131 HD2 -0.06 0.03 -0.14 -0.04 7.28 7.06 1hylB1 PHE 131 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1hylB1 PHE 131 HZ -0.04 -0.03 0.01 -0.04 7.32 7.21 1hylB1 GLU 132 H -0.04 -0.07 -0.31 -0.55 8.60 7.64 1hylB1 GLU 132 HA -0.01 0.11 0.09 -0.75 4.29 3.72 1hylB1 GLU 132 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 1hylB1 GLU 132 HB3 -0.03 -0.01 -0.10 -0.04 1.99 1.82 1hylB1 GLU 132 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.12 1hylB1 GLU 132 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.16 1hylB1 ASN 133 H -0.07 0.64 0.28 -0.55 8.53 8.84 1hylB1 ASN 133 HA -0.16 0.12 0.39 -0.75 4.76 4.35 1hylB1 ASN 133 HB2 -0.04 0.03 -0.45 -0.04 2.88 2.37 1hylB1 ASN 133 HB3 -0.06 -0.01 0.22 -0.04 2.79 2.90 1hylB1 ASN 133 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.94 1hylB1 ASN 133 HD22 -0.04 -0.10 -0.05 -0.04 7.74 7.51 1hylB1 ILE 134 H -0.10 0.27 0.05 -0.55 8.25 7.92 1hylB1 ILE 134 HA -0.04 0.15 0.88 -0.75 4.18 4.43 1hylB1 ILE 134 HB -0.03 0.06 -0.01 -0.04 1.89 1.86 1hylB1 ILE 134 HG12 0.02 0.14 -0.48 -0.04 1.49 1.13 1hylB1 ILE 134 HG13 0.09 -0.08 -0.11 -0.04 1.21 1.06 1hylB1 ILE 134 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 1hylB1 ILE 134 HD13 0.03 0.04 -0.07 -0.04 0.88 0.83 1hylB1 TRP 135 H 0.19 0.14 0.16 -0.55 7.97 7.92 1hylB1 TRP 135 HA 0.03 0.17 0.76 -0.75 4.62 4.82 1hylB1 TRP 135 HB2 -0.05 -0.06 0.17 -0.04 3.23 3.25 1hylB1 TRP 135 HB3 0.02 0.04 -0.06 -0.04 3.23 3.19 1hylB1 TRP 135 HD1 -0.03 -0.01 0.03 -0.04 7.22 7.18 1hylB1 TRP 135 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.14 1hylB1 TRP 135 HE3 0.18 0.00 -0.41 -0.04 7.59 7.33 1hylB1 TRP 135 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.39 1hylB1 TRP 135 HZ3 0.13 0.17 -0.19 -0.04 7.13 7.21 1hylB1 TRP 135 HH2 0.06 -0.00 -0.04 -0.04 7.19 7.17 1hylB1 ALA 136 H 0.06 0.66 0.37 -0.55 8.40 8.94 1hylB1 ALA 136 HA -0.09 0.13 0.92 -0.75 4.34 4.54 1hylB1 ALA 136 HB3 -1.05 -0.01 -0.18 -0.04 1.41 0.14 1hylB1 THR 137 H 0.01 0.75 0.37 -0.55 8.28 8.87 1hylB1 THR 137 HA 0.26 0.29 1.09 -0.75 4.39 5.28 1hylB1 THR 137 HB 0.20 -0.05 0.16 -0.04 4.32 4.59 1hylB1 THR 137 HG23 0.18 0.02 -0.14 -0.04 1.22 1.24 1hylB1 VAL 138 H 0.17 0.60 0.37 -0.55 8.24 8.83 1hylB1 VAL 138 HA 0.23 0.35 0.95 -0.75 4.13 4.89 1hylB1 VAL 138 HB 0.03 -0.03 -0.23 -0.04 2.12 1.86 1hylB1 VAL 138 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.97 1hylB1 VAL 138 HG23 0.16 0.00 -0.14 -0.04 0.95 0.93 1hylB1 SER 139 H -0.05 0.40 0.29 -0.55 8.46 8.56 1hylB1 SER 139 HA -0.22 0.31 1.03 -0.75 4.49 4.85 1hylB1 SER 139 HB2 -0.68 0.00 0.07 -0.04 3.95 3.30 1hylB1 SER 139 HB3 -0.92 -0.03 -0.11 -0.04 3.93 2.83 1hylB1 GLY 140 H -0.32 0.65 0.42 -0.55 8.43 8.63 1hylB1 GLY 140 HA2 -0.16 0.04 0.37 -0.51 4.01 3.76 1hylB1 GLY 140 HA3 0.01 0.04 0.62 -0.51 4.01 4.17 1hylB1 TRP 141 H 0.57 0.21 0.05 -0.55 7.97 8.25 1hylB1 TRP 141 HA -0.04 0.23 0.74 -0.75 4.62 4.79 1hylB1 TRP 141 HB2 -0.08 -0.00 0.03 -0.04 3.23 3.14 1hylB1 TRP 141 HB3 -0.35 0.04 0.12 -0.04 3.23 3.00 1hylB1 TRP 141 HD1 -0.16 0.06 -0.41 -0.04 7.22 6.67 1hylB1 TRP 141 HE1 -0.06 0.22 -0.24 -0.04 10.20 10.09 1hylB1 TRP 141 HE3 0.49 0.02 0.02 -0.04 7.59 8.08 1hylB1 TRP 141 HZ2 0.05 0.07 -0.27 -0.04 7.44 7.24 1hylB1 TRP 141 HZ3 0.17 0.20 -0.18 -0.04 7.13 7.28 1hylB1 TRP 141 HH2 0.12 0.07 -0.21 -0.04 7.19 7.12 1hylB1 GLY 142 H 0.13 -0.03 -0.41 -0.55 8.43 7.57 1hylB1 GLY 142 HA2 0.16 0.04 0.50 -0.51 4.01 4.20 1hylB1 GLY 142 HA3 0.10 -0.14 -0.05 -0.51 4.01 3.41 1hylB1 GLN 143 H 0.09 0.49 0.14 -0.55 8.47 8.63 1hylB1 GLN 143 HA 0.05 -0.01 0.30 -0.75 4.36 3.94 1hylB1 GLN 143 HB2 0.08 -0.20 0.17 -0.04 2.15 2.17 1hylB1 GLN 143 HB3 0.06 0.06 0.04 -0.04 2.02 2.13 1hylB1 GLN 143 HG2 0.08 0.04 0.08 -0.04 2.40 2.56 1hylB1 GLN 143 HG3 0.14 0.06 0.12 -0.04 2.39 2.67 1hylB1 GLN 143 HE21 0.09 -0.03 0.03 -0.04 6.97 7.02 1hylB1 GLN 143 HE22 0.10 0.03 0.03 -0.04 7.69 7.80 1hylB1 SER 144 H 0.01 0.13 0.20 -0.55 8.46 8.26 1hylB1 SER 144 HA -0.03 0.22 0.42 -0.75 4.49 4.35 1hylB1 SER 144 HB2 -0.04 -0.30 0.32 -0.04 3.95 3.90 1hylB1 SER 144 HB3 -0.03 0.31 0.09 -0.04 3.93 4.26 1hylB1 ASN 145 H -0.03 0.11 0.25 -0.55 8.53 8.31 1hylB1 ASN 145 HA -0.01 0.18 0.77 -0.75 4.76 4.95 1hylB1 ASN 145 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.93 1hylB1 ASN 145 HB3 -0.02 0.02 0.13 -0.04 2.79 2.88 1hylB1 ASN 145 HD21 -0.03 0.07 0.02 -0.04 7.03 7.05 1hylB1 ASN 145 HD22 -0.03 0.01 0.06 -0.04 7.74 7.73 1hylB1 THR 146 H -0.01 0.07 -0.11 -0.55 8.28 7.68 1hylB1 THR 146 HA -0.00 0.19 0.83 -0.75 4.39 4.66 1hylB1 THR 146 HB 0.00 0.04 -0.13 -0.04 4.32 4.20 1hylB1 THR 146 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.08 1hylB1 ASP 147 H 0.00 0.17 0.06 -0.55 8.40 8.08 1hylB1 ASP 147 HA 0.01 0.17 0.74 -0.75 4.63 4.79 1hylB1 ASP 147 HB2 0.00 -0.03 0.20 -0.04 2.71 2.84 1hylB1 ASP 147 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1hylB1 THR 152 H 0.01 0.43 0.04 -0.55 8.28 8.22 1hylB1 THR 152 HA 0.02 0.12 0.82 -0.75 4.39 4.59 1hylB1 THR 152 HB 0.01 -0.03 -0.21 -0.04 4.32 4.04 1hylB1 THR 152 HG23 0.01 0.07 -0.08 -0.04 1.22 1.19 1hylB1 VAL 153 H 0.04 0.12 0.13 -0.55 8.24 7.97 1hylB1 VAL 153 HA 0.04 0.26 0.80 -0.75 4.13 4.48 1hylB1 VAL 153 HB -0.03 -0.02 0.20 -0.04 2.12 2.23 1hylB1 VAL 153 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1hylB1 VAL 153 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1hylB1 ILE 154 H 0.08 0.04 -0.08 -0.55 8.25 7.74 1hylB1 ILE 154 HA 0.19 0.19 0.73 -0.75 4.18 4.54 1hylB1 ILE 154 HB 0.05 -0.00 0.02 -0.04 1.89 1.92 1hylB1 ILE 154 HG12 0.06 -0.14 0.04 -0.04 1.49 1.41 1hylB1 ILE 154 HG13 0.07 0.03 0.01 -0.04 1.21 1.28 1hylB1 ILE 154 HG23 0.09 0.02 0.01 -0.04 0.93 1.00 1hylB1 ILE 154 HD13 0.08 -0.00 -0.11 -0.04 0.88 0.81 1hylB1 LEU 155 H 0.05 0.50 0.24 -0.55 8.37 8.61 1hylB1 LEU 155 HA -1.11 0.08 0.35 -0.75 4.35 2.93 1hylB1 LEU 155 HB2 -0.74 0.07 0.10 -0.04 1.64 1.03 1hylB1 LEU 155 HB3 -0.22 -0.15 0.08 -0.04 1.64 1.31 1hylB1 LEU 155 HG -0.46 0.05 -0.20 -0.04 1.64 0.99 1hylB1 LEU 155 HD13 -1.55 0.02 -0.07 -0.04 0.93 -0.71 1hylB1 LEU 155 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.51 1hylB1 GLN 156 H -0.35 0.58 0.41 -0.55 8.47 8.56 1hylB1 GLN 156 HA -0.04 0.23 1.00 -0.75 4.36 4.79 1hylB1 GLN 156 HB2 -0.12 0.04 0.03 -0.04 2.15 2.05 1hylB1 GLN 156 HB3 -0.13 -0.09 0.03 -0.04 2.02 1.79 1hylB1 GLN 156 HG2 -0.09 0.11 -0.03 -0.04 2.40 2.34 1hylB1 GLN 156 HG3 -0.07 0.09 -0.01 -0.04 2.39 2.36 1hylB1 GLN 156 HE21 -0.00 -0.15 -0.13 -0.04 6.97 6.65 1hylB1 GLN 156 HE22 -0.02 0.41 -0.24 -0.04 7.69 7.80 1hylB1 TYR 157 H -0.19 0.51 0.38 -0.55 8.29 8.44 1hylB1 TYR 157 HA -0.21 0.25 0.88 -0.75 4.56 4.72 1hylB1 TYR 157 HB2 -0.22 0.08 0.11 -0.04 3.06 2.99 1hylB1 TYR 157 HB3 -0.44 -0.04 -0.12 -0.04 2.98 2.34 1hylB1 TYR 157 HD2 -0.05 0.01 -0.27 -0.04 7.15 6.80 1hylB1 TYR 157 HE2 0.03 0.05 -0.32 -0.04 6.85 6.58 1hylB1 THR 158 H 0.00 0.64 0.39 -0.55 8.28 8.76 1hylB1 THR 158 HA -0.31 0.07 0.61 -0.75 4.39 4.01 1hylB1 THR 158 HB -0.17 -0.01 -0.48 -0.04 4.32 3.62 1hylB1 THR 158 HG23 0.01 0.00 -0.43 -0.04 1.22 0.76 1hylB1 TYR 159 H 0.11 0.25 0.20 -0.55 8.29 8.29 1hylB1 TYR 159 HA 0.32 0.27 1.01 -0.75 4.56 5.41 1hylB1 TYR 159 HB2 0.14 -0.02 0.06 -0.04 3.06 3.20 1hylB1 TYR 159 HB3 0.45 -0.01 -0.03 -0.04 2.98 3.35 1hylB1 TYR 159 HD2 0.16 0.03 -0.10 -0.04 7.15 7.19 1hylB1 TYR 159 HE2 0.12 0.00 -0.07 -0.04 6.85 6.86 1hylB1 ASN 160 H 0.51 0.62 0.36 -0.55 8.53 9.47 1hylB1 ASN 160 HA 0.35 0.20 0.89 -0.75 4.76 5.44 1hylB1 ASN 160 HB2 0.35 -0.08 -0.02 -0.04 2.88 3.09 1hylB1 ASN 160 HB3 0.16 -0.03 -0.01 -0.04 2.79 2.87 1hylB1 ASN 160 HD21 0.08 0.48 0.08 -0.04 7.03 7.63 1hylB1 ASN 160 HD22 0.16 -0.04 0.28 -0.04 7.74 8.10 1hylB1 LEU 161 H -0.21 0.22 0.21 -0.55 8.37 8.05 1hylB1 LEU 161 HA -0.68 0.21 0.78 -0.75 4.35 3.90 1hylB1 LEU 161 HB2 -1.45 0.01 0.05 -0.04 1.64 0.21 1hylB1 LEU 161 HB3 -0.40 -0.10 0.15 -0.04 1.64 1.25 1hylB1 LEU 161 HG -0.36 0.11 -0.30 -0.04 1.64 1.04 1hylB1 LEU 161 HD13 -0.90 0.03 -0.29 -0.04 0.93 -0.28 1hylB1 LEU 161 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1hylB1 VAL 162 H -0.19 0.65 0.38 -0.55 8.24 8.53 1hylB1 VAL 162 HA 0.03 0.27 1.00 -0.75 4.13 4.68 1hylB1 VAL 162 HB 0.06 0.01 0.06 -0.04 2.12 2.21 1hylB1 VAL 162 HG13 -0.14 -0.08 0.17 -0.04 0.97 0.88 1hylB1 VAL 162 HG23 0.02 -0.04 -0.12 -0.04 0.95 0.77 1hylB1 ILE 163 H 0.00 0.42 0.26 -0.55 8.25 8.38 1hylB1 ILE 163 HA -0.04 0.09 0.75 -0.75 4.18 4.22 1hylB1 ILE 163 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 1hylB1 ILE 163 HG12 0.02 0.07 -0.17 -0.04 1.49 1.37 1hylB1 ILE 163 HG13 0.02 0.03 -0.30 -0.04 1.21 0.92 1hylB1 ILE 163 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.81 1hylB1 ILE 163 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 1hylB1 ASP 164 H -0.01 0.11 0.15 -0.55 8.40 8.11 1hylB1 ASP 164 HA 0.00 0.21 0.64 -0.75 4.63 4.73 1hylB1 ASP 164 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 1hylB1 ASP 164 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 1hylB1 ASN 165 H 0.01 0.23 0.19 -0.55 8.53 8.42 1hylB1 ASN 165 HA 0.03 0.10 0.30 -0.75 4.76 4.43 1hylB1 ASN 165 HB2 0.01 -0.04 0.16 -0.04 2.88 2.96 1hylB1 ASN 165 HB3 0.02 0.04 -0.04 -0.04 2.79 2.77 1hylB1 ASN 165 HD21 0.03 0.51 0.18 -0.04 7.03 7.72 1hylB1 ASN 165 HD22 0.02 -0.11 -0.16 -0.04 7.74 7.45 1hylB1 ASP 166 H 0.01 0.04 -0.26 -0.55 8.40 7.65 1hylB1 ASP 166 HA 0.02 0.11 0.20 -0.75 4.63 4.21 1hylB1 ASP 166 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1hylB1 ASP 166 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 1hylB1 ARG 167 H 0.02 0.01 -0.21 -0.55 8.46 7.72 1hylB1 ARG 167 HA 0.02 0.10 0.45 -0.75 4.34 4.16 1hylB1 ARG 167 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 1hylB1 ARG 167 HB3 0.01 0.06 0.11 -0.04 1.80 1.94 1hylB1 ARG 167 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1hylB1 ARG 167 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 1hylB1 ARG 167 HD2 0.02 0.01 0.10 -0.04 3.22 3.31 1hylB1 ARG 167 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1hylB1 CYS 168 H 0.04 0.42 -0.26 -0.55 8.50 8.14 1hylB1 CYS 168 HA 0.10 0.04 0.33 -0.75 4.58 4.29 1hylB1 CYS 168 HB2 0.05 -0.03 -0.08 -0.04 2.97 2.87 1hylB1 CYS 168 HB3 0.05 0.08 0.08 -0.04 2.97 3.13 1hylB1 ALA 169 H 0.06 0.62 -0.12 -0.55 8.40 8.41 1hylB1 ALA 169 HA 0.11 -0.04 0.18 -0.75 4.34 3.83 1hylB1 ALA 169 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 1hylB1 GLN 170 H 0.06 0.27 -0.39 -0.55 8.47 7.86 1hylB1 GLN 170 HA 0.04 0.02 0.37 -0.75 4.36 4.04 1hylB1 GLN 170 HB2 0.04 0.19 0.08 -0.04 2.15 2.42 1hylB1 GLN 170 HB3 0.03 -0.04 0.01 -0.04 2.02 1.97 1hylB1 GLN 170 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1hylB1 GLN 170 HG3 0.03 0.12 0.10 -0.04 2.39 2.60 1hylB1 GLN 170 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.82 1hylB1 GLN 170 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 1hylB1 GLU 170 H 0.12 0.53 -0.30 -0.55 8.60 8.40 1hylB1 GLU 170 HA -0.01 0.07 0.65 -0.75 4.29 4.24 1hylB1 GLU 170 HB2 0.19 0.18 0.14 -0.04 2.09 2.55 1hylB1 GLU 170 HB3 -0.03 -0.11 0.17 -0.04 1.99 1.98 1hylB1 GLU 170 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 1hylB1 GLU 170 HG3 0.06 -0.08 0.07 -0.04 2.34 2.35 1hylB1 TYR 171 H 0.19 0.50 -0.37 -0.55 8.29 8.06 1hylB1 TYR 171 HA 0.02 0.14 0.94 -0.75 4.56 4.91 1hylB1 TYR 171 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.02 1hylB1 TYR 171 HB3 0.01 0.05 0.08 -0.04 2.98 3.08 1hylB1 TYR 171 HD2 0.02 0.06 -0.15 -0.04 7.15 7.04 1hylB1 TYR 171 HE2 0.10 0.01 -0.17 -0.04 6.85 6.74 1hylB1 PRO 172 HA 0.04 0.13 0.74 -0.51 4.44 4.83 1hylB1 PRO 172 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1hylB1 PRO 172 HB3 0.02 0.01 0.15 -0.04 2.02 2.17 1hylB1 PRO 172 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1hylB1 PRO 172 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1hylB1 PRO 172 HD2 0.22 0.05 0.23 -0.04 3.68 4.14 1hylB1 PRO 172 HD3 -0.02 0.13 0.11 -0.04 3.65 3.82 1hylB1 PRO 173 HA 0.03 -0.02 0.64 -0.51 4.44 4.58 1hylB1 PRO 173 HB2 0.01 0.02 0.00 -0.04 2.28 2.26 1hylB1 PRO 173 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1hylB1 PRO 173 HG2 0.01 0.01 0.14 -0.04 2.03 2.14 1hylB1 PRO 173 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1hylB1 PRO 173 HD2 0.02 0.09 0.30 -0.04 3.68 4.05 1hylB1 PRO 173 HD3 0.02 0.18 0.14 -0.04 3.65 3.96 1hylB1 GLY 174 H 0.01 0.15 0.14 -0.55 8.43 8.20 1hylB1 GLY 174 HA2 -0.00 0.00 0.23 -0.51 4.01 3.72 1hylB1 GLY 174 HA3 -0.01 0.09 0.22 -0.51 4.01 3.80 1hylB1 ILE 175 H 0.00 0.36 -0.44 -0.55 8.25 7.62 1hylB1 ILE 175 HA -0.09 0.14 0.62 -0.75 4.18 4.09 1hylB1 ILE 175 HB -0.02 0.05 0.04 -0.04 1.89 1.93 1hylB1 ILE 175 HG12 0.01 0.08 -0.22 -0.04 1.49 1.32 1hylB1 ILE 175 HG13 0.03 -0.04 0.00 -0.04 1.21 1.16 1hylB1 ILE 175 HG23 -0.44 0.01 -0.09 -0.04 0.93 0.37 1hylB1 ILE 175 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.70 1hylB1 ILE 176 H -0.00 0.13 -0.04 -0.55 8.25 7.78 1hylB1 ILE 176 HA 0.03 0.08 0.53 -0.75 4.18 4.06 1hylB1 ILE 176 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1hylB1 ILE 176 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 1hylB1 ILE 176 HG13 0.02 -0.00 -0.37 -0.04 1.21 0.82 1hylB1 ILE 176 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1hylB1 ILE 176 HD13 -0.24 0.02 -0.27 -0.04 0.88 0.35 1hylB1 VAL 177 H 0.04 0.17 0.15 -0.55 8.24 8.06 1hylB1 VAL 177 HA 0.01 0.20 0.79 -0.75 4.13 4.39 1hylB1 VAL 177 HB 0.01 -0.15 0.14 -0.04 2.12 2.08 1hylB1 VAL 177 HG13 0.00 0.05 -0.29 -0.04 0.97 0.69 1hylB1 VAL 177 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1hylB1 GLU 178 H 0.00 0.17 0.16 -0.55 8.60 8.38 1hylB1 GLU 178 HA 0.00 0.08 0.44 -0.75 4.29 4.06 1hylB1 GLU 178 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.24 1hylB1 GLU 178 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 1hylB1 GLU 178 HG2 -0.01 0.02 0.12 -0.04 2.34 2.43 1hylB1 GLU 178 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.35 1hylB1 SER 179 H 0.01 0.02 -0.16 -0.55 8.46 7.78 1hylB1 SER 179 HA -0.01 0.18 0.70 -0.75 4.49 4.62 1hylB1 SER 179 HB2 0.08 -0.03 0.21 -0.04 3.95 4.16 1hylB1 SER 179 HB3 -0.15 0.05 0.11 -0.04 3.93 3.90 1hylB1 THR 180 H 0.05 0.59 -0.30 -0.55 8.28 8.07 1hylB1 THR 180 HA 0.10 0.25 1.01 -0.75 4.39 4.98 1hylB1 THR 180 HB 0.05 0.01 0.03 -0.04 4.32 4.36 1hylB1 THR 180 HG23 0.06 0.01 -0.02 -0.04 1.22 1.24 1hylB1 ILE 181 H 0.08 0.62 0.30 -0.55 8.25 8.71 1hylB1 ILE 181 HA 0.06 0.12 0.72 -0.75 4.18 4.33 1hylB1 ILE 181 HB 0.09 0.01 -0.10 -0.04 1.89 1.85 1hylB1 ILE 181 HG12 0.09 -0.01 -0.17 -0.04 1.49 1.36 1hylB1 ILE 181 HG13 0.08 0.03 0.10 -0.04 1.21 1.37 1hylB1 ILE 181 HG23 0.11 0.01 -0.27 -0.04 0.93 0.75 1hylB1 ILE 181 HD13 0.09 0.01 -0.07 -0.04 0.88 0.86 1hylB1 CYS 182 H 0.06 0.22 0.12 -0.55 8.50 8.35 1hylB1 CYS 182 HA 0.12 0.42 1.18 -0.75 4.58 5.54 1hylB1 CYS 182 HB2 0.04 -0.07 -0.07 -0.04 2.97 2.83 1hylB1 CYS 182 HB3 0.05 0.05 -0.09 -0.04 2.97 2.94 1hylB1 GLY 183 H 0.14 0.51 0.29 -0.55 8.43 8.83 1hylB1 GLY 183 HA2 0.09 0.22 0.81 -0.51 4.01 4.62 1hylB1 GLY 183 HA3 0.05 0.02 0.19 -0.51 4.01 3.77 1hylB1 ASP 184 H -0.00 0.71 0.29 -0.55 8.40 8.85 1hylB1 ASP 184 HA 0.02 0.07 0.58 -0.75 4.63 4.55 1hylB1 ASP 184 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 1hylB1 ASP 184 HB3 -0.07 -0.03 0.25 -0.04 2.70 2.80 1hylB1 THR 185 H 0.02 0.26 -0.05 -0.55 8.28 7.97 1hylB1 THR 185 HA 0.06 0.30 0.91 -0.75 4.39 4.89 1hylB1 THR 185 HB -0.00 0.08 -0.04 -0.04 4.32 4.31 1hylB1 THR 185 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1hylB1 SER 186 H 0.04 0.07 -0.07 -0.55 8.46 7.96 1hylB1 SER 186 HA 0.02 0.13 0.31 -0.75 4.49 4.20 1hylB1 SER 186 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 1hylB1 SER 186 HB3 0.02 0.12 0.15 -0.04 3.93 4.18 1hylB1 ASP 186 H 0.08 0.07 -0.33 -0.55 8.40 7.68 1hylB1 ASP 186 HA 0.05 0.15 0.66 -0.75 4.63 4.73 1hylB1 ASP 186 HB2 0.07 0.02 -0.05 -0.04 2.71 2.71 1hylB1 ASP 186 HB3 0.07 0.03 0.14 -0.04 2.70 2.89 1hylB1 GLY 187 H 0.02 0.49 -0.34 -0.55 8.43 8.07 1hylB1 GLY 187 HA2 -0.00 0.02 0.23 -0.51 4.01 3.74 1hylB1 GLY 187 HA3 -0.01 0.04 0.33 -0.51 4.01 3.87 1hylB1 LYS 188 H 0.02 -0.06 -0.34 -0.55 8.42 7.49 1hylB1 LYS 188 HA -0.06 0.38 0.78 -0.75 4.32 4.67 1hylB1 LYS 188 HB2 0.06 -0.13 0.11 -0.04 1.87 1.86 1hylB1 LYS 188 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 1hylB1 LYS 188 HG2 -0.15 0.32 0.07 -0.04 1.46 1.66 1hylB1 LYS 188 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.23 1hylB1 LYS 188 HD2 0.05 -0.10 -0.02 -0.04 1.69 1.58 1hylB1 LYS 188 HD3 0.03 -0.07 0.06 -0.04 1.68 1.66 1hylB1 LYS 188 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 1hylB1 LYS 188 HE3 0.01 -0.10 0.03 -0.04 2.99 2.89 1hylB1 SER 189 H -0.06 0.45 0.13 -0.55 8.46 8.43 1hylB1 SER 189 HA -0.04 0.16 0.89 -0.75 4.49 4.75 1hylB1 SER 189 HB2 -0.04 -0.03 -0.28 -0.04 3.95 3.55 1hylB1 SER 189 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.77 1hylB1 PRO 190 HA -0.10 0.10 0.51 -0.51 4.44 4.44 1hylB1 PRO 190 HB2 -0.25 -0.02 -0.11 -0.04 2.28 1.85 1hylB1 PRO 190 HB3 -0.16 0.01 -0.03 -0.04 2.02 1.80 1hylB1 PRO 190 HG2 -0.18 0.00 -0.07 -0.04 2.03 1.75 1hylB1 PRO 190 HG3 -0.05 0.05 -0.09 -0.04 2.03 1.90 1hylB1 PRO 190 HD2 -0.12 0.11 0.13 -0.04 3.68 3.77 1hylB1 PRO 190 HD3 -0.03 0.17 0.02 -0.04 3.65 3.77 1hylB1 CYS 191 H -0.12 0.19 0.06 -0.55 8.50 8.08 1hylB1 CYS 191 HA -0.46 0.11 0.59 -0.75 4.58 4.07 1hylB1 CYS 191 HB2 -0.15 0.11 -0.34 -0.04 2.97 2.55 1hylB1 CYS 191 HB3 -0.11 0.23 -0.01 -0.04 2.97 3.04 1hylB1 PHE 192 H -0.55 0.16 0.16 -0.55 8.34 7.56 1hylB1 PHE 192 HA 0.05 -0.00 0.42 -0.75 4.62 4.33 1hylB1 PHE 192 HB2 0.05 0.02 0.18 -0.04 3.15 3.36 1hylB1 PHE 192 HB3 0.07 0.06 0.11 -0.04 3.06 3.26 1hylB1 PHE 192 HD2 0.03 0.02 0.07 -0.04 7.28 7.36 1hylB1 PHE 192 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1hylB1 PHE 192 HZ 0.01 0.06 0.01 -0.04 7.32 7.36 1hylB1 GLY 193 H 0.23 0.11 0.25 -0.55 8.43 8.47 1hylB1 GLY 193 HA2 0.28 0.19 0.42 -0.51 4.01 4.39 1hylB1 GLY 193 HA3 0.24 0.20 0.84 -0.51 4.01 4.78 1hylB1 ASP 194 H 0.07 0.52 -0.07 -0.55 8.40 8.38 1hylB1 ASP 194 HA 0.15 0.09 0.73 -0.75 4.63 4.84 1hylB1 ASP 194 HB2 -0.06 0.06 0.07 -0.04 2.71 2.75 1hylB1 ASP 194 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 1hylB1 SER 195 H 0.09 -0.05 -0.11 -0.55 8.46 7.84 1hylB1 SER 195 HA 0.04 0.06 0.29 -0.75 4.49 4.12 1hylB1 SER 195 HB2 0.09 0.04 0.07 -0.04 3.95 4.11 1hylB1 SER 195 HB3 -0.09 0.02 -0.04 -0.04 3.93 3.78 1hylB1 GLY 196 H -0.02 0.69 0.26 -0.55 8.43 8.82 1hylB1 GLY 196 HA2 -0.05 -0.12 0.42 -0.51 4.01 3.75 1hylB1 GLY 196 HA3 -0.07 0.22 0.68 -0.51 4.01 4.33 1hylB1 GLY 197 H 0.02 0.45 -0.31 -0.55 8.43 8.05 1hylB1 GLY 197 HA2 0.07 0.04 0.33 -0.51 4.01 3.93 1hylB1 GLY 197 HA3 0.05 0.19 0.41 -0.51 4.01 4.15 1hylB1 PRO 198 HA 0.10 0.16 0.62 -0.51 4.44 4.80 1hylB1 PRO 198 HB2 0.15 -0.01 -0.06 -0.04 2.28 2.31 1hylB1 PRO 198 HB3 0.07 0.02 0.04 -0.04 2.02 2.12 1hylB1 PRO 198 HG2 0.25 -0.02 0.09 -0.04 2.03 2.30 1hylB1 PRO 198 HG3 0.22 0.15 0.05 -0.04 2.03 2.41 1hylB1 PRO 198 HD2 0.04 0.15 0.32 -0.04 3.68 4.15 1hylB1 PRO 198 HD3 0.09 0.16 0.29 -0.04 3.65 4.14 1hylB1 PHE 199 H 0.14 0.48 0.27 -0.55 8.34 8.67 1hylB1 PHE 199 HA -0.07 0.26 0.64 -0.75 4.62 4.70 1hylB1 PHE 199 HB2 -0.11 0.02 -0.22 -0.04 3.15 2.80 1hylB1 PHE 199 HB3 -0.28 -0.17 0.15 -0.04 3.06 2.71 1hylB1 PHE 199 HD2 -0.49 0.06 -0.31 -0.04 7.28 6.49 1hylB1 PHE 199 HE2 -0.29 0.04 -0.29 -0.04 7.38 6.80 1hylB1 PHE 199 HZ -0.21 0.01 -0.26 -0.04 7.32 6.82 1hylB1 VAL 200 H -0.03 0.66 0.21 -0.55 8.24 8.53 1hylB1 VAL 200 HA -0.26 0.22 1.32 -0.75 4.13 4.65 1hylB1 VAL 200 HB -0.21 0.13 -0.20 -0.04 2.12 1.80 1hylB1 VAL 200 HG13 -0.26 0.02 -0.27 -0.04 0.97 0.42 1hylB1 VAL 200 HG23 0.07 0.00 -0.20 -0.04 0.95 0.78 1hylB1 LEU 201 H -0.27 0.55 0.23 -0.55 8.37 8.34 1hylB1 LEU 201 HA -0.13 0.16 0.75 -0.75 4.35 4.37 1hylB1 LEU 201 HB2 -0.18 -0.04 0.20 -0.04 1.64 1.59 1hylB1 LEU 201 HB3 -0.10 -0.05 0.08 -0.04 1.64 1.53 1hylB1 LEU 201 HG -0.48 0.06 0.02 -0.04 1.64 1.21 1hylB1 LEU 201 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 1hylB1 LEU 201 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 1hylB1 SER 202 H 0.02 0.26 0.15 -0.55 8.46 8.35 1hylB1 SER 202 HA 0.03 0.09 0.24 -0.75 4.49 4.09 1hylB1 SER 202 HB2 0.07 -0.04 0.17 -0.04 3.95 4.11 1hylB1 SER 202 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 1hylB1 ASP 203 H -0.00 0.08 -0.07 -0.55 8.40 7.86 1hylB1 ASP 203 HA -0.01 0.10 0.23 -0.75 4.63 4.20 1hylB1 ASP 203 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 1hylB1 ASP 203 HB3 -0.01 0.00 0.10 -0.04 2.70 2.76 1hylB1 LYS 206 H -0.03 0.06 -0.36 -0.55 8.42 7.53 1hylB1 LYS 206 HA -0.02 0.21 0.81 -0.75 4.32 4.57 1hylB1 LYS 206 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 1hylB1 LYS 206 HB3 -0.02 0.02 0.08 -0.04 1.79 1.82 1hylB1 LYS 206 HG2 0.01 0.05 -0.05 -0.04 1.46 1.42 1hylB1 LYS 206 HG3 0.00 -0.06 -0.06 -0.04 1.46 1.31 1hylB1 LYS 206 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1hylB1 LYS 206 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1hylB1 LYS 206 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 1hylB1 LYS 206 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1hylB1 ASN 207 H -0.04 0.43 -0.21 -0.55 8.53 8.16 1hylB1 ASN 207 HA -0.07 -0.00 0.28 -0.75 4.76 4.21 1hylB1 ASN 207 HB2 -0.02 0.05 -0.06 -0.04 2.88 2.81 1hylB1 ASN 207 HB3 -0.04 0.09 0.03 -0.04 2.79 2.84 1hylB1 ASN 207 HD21 0.07 0.00 0.00 -0.04 7.03 7.06 1hylB1 ASN 207 HD22 0.01 0.03 0.04 -0.04 7.74 7.79 1hylB1 LEU 208 H -0.13 0.27 -0.12 -0.55 8.37 7.84 1hylB1 LEU 208 HA -0.12 0.28 0.71 -0.75 4.35 4.46 1hylB1 LEU 208 HB2 -0.11 -0.04 -0.14 -0.04 1.64 1.31 1hylB1 LEU 208 HB3 -0.25 -0.14 -0.10 -0.04 1.64 1.11 1hylB1 LEU 208 HG -0.04 0.01 -0.13 -0.04 1.64 1.44 1hylB1 LEU 208 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.58 1hylB1 LEU 208 HD23 -0.07 0.04 -0.32 -0.04 0.89 0.50 1hylB1 LEU 209 H -0.16 0.75 0.22 -0.55 8.37 8.64 1hylB1 LEU 209 HA -0.20 0.03 0.59 -0.75 4.35 4.02 1hylB1 LEU 209 HB2 -0.15 0.19 0.10 -0.04 1.64 1.74 1hylB1 LEU 209 HB3 -0.11 -0.07 0.06 -0.04 1.64 1.49 1hylB1 LEU 209 HG -0.13 0.00 -0.04 -0.04 1.64 1.43 1hylB1 LEU 209 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.74 1hylB1 LEU 209 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1hylB1 ILE 210 H -0.25 0.63 0.46 -0.55 8.25 8.55 1hylB1 ILE 210 HA -0.20 0.18 1.06 -0.75 4.18 4.47 1hylB1 ILE 210 HB -0.40 -0.02 0.05 -0.04 1.89 1.48 1hylB1 ILE 210 HG12 -0.54 0.03 0.00 -0.04 1.49 0.95 1hylB1 ILE 210 HG13 -0.43 0.03 -0.15 -0.04 1.21 0.61 1hylB1 ILE 210 HG23 -1.10 0.00 -0.18 -0.04 0.93 -0.39 1hylB1 ILE 210 HD13 -0.63 -0.02 -0.14 -0.04 0.88 0.05 1hylB1 GLY 211 H -0.01 0.34 0.33 -0.55 8.43 8.53 1hylB1 GLY 211 HA2 0.11 0.37 0.89 -0.51 4.01 4.87 1hylB1 GLY 211 HA3 0.15 -0.02 0.19 -0.51 4.01 3.82 1hylB1 VAL 212 H 0.17 0.32 0.23 -0.55 8.24 8.41 1hylB1 VAL 212 HA 0.12 0.40 0.70 -0.75 4.13 4.60 1hylB1 VAL 212 HB 0.02 -0.11 0.12 -0.04 2.12 2.11 1hylB1 VAL 212 HG13 -0.01 0.12 -0.25 -0.04 0.97 0.79 1hylB1 VAL 212 HG23 0.04 0.00 -0.20 -0.04 0.95 0.75 1hylB1 VAL 213 H 0.07 0.61 -0.01 -0.55 8.24 8.36 1hylB1 VAL 213 HA -0.75 0.05 0.37 -0.75 4.13 3.05 1hylB1 VAL 213 HB -0.09 -0.10 0.00 -0.04 2.12 1.89 1hylB1 VAL 213 HG13 -0.37 -0.01 -0.29 -0.04 0.97 0.26 1hylB1 VAL 213 HG23 -0.06 0.07 -0.14 -0.04 0.95 0.77 1hylB1 SER 214 H -0.58 0.47 0.41 -0.55 8.46 8.21 1hylB1 SER 214 HA 0.06 0.06 0.98 -0.75 4.49 4.82 1hylB1 SER 214 HB2 -0.08 -0.02 0.00 -0.04 3.95 3.81 1hylB1 SER 214 HB3 -0.46 0.10 -0.12 -0.04 3.93 3.40 1hylB1 PHE 215 H -0.82 0.48 0.29 -0.55 8.34 7.73 1hylB1 PHE 215 HA -0.44 0.11 0.85 -0.75 4.62 4.39 1hylB1 PHE 215 HB2 -0.44 0.17 0.01 -0.04 3.15 2.85 1hylB1 PHE 215 HB3 -1.34 0.08 -0.14 -0.04 3.06 1.62 1hylB1 PHE 215 HD2 -0.28 0.05 -0.30 -0.04 7.28 6.72 1hylB1 PHE 215 HE2 -0.54 0.02 -0.14 -0.04 7.38 6.68 1hylB1 PHE 215 HZ -0.28 -0.01 -0.14 -0.04 7.32 6.85 1hylB1 VAL 216 H -0.02 0.15 0.12 -0.55 8.24 7.94 1hylB1 VAL 216 HA -0.09 0.13 0.67 -0.75 4.13 4.09 1hylB1 VAL 216 HB -0.07 -0.03 0.01 -0.04 2.12 1.99 1hylB1 VAL 216 HG13 -0.18 0.07 -0.13 -0.04 0.97 0.69 1hylB1 VAL 216 HG23 -0.33 -0.01 -0.25 -0.04 0.95 0.31 1hylB1 SER 217 H 0.04 0.22 0.07 -0.55 8.46 8.24 1hylB1 SER 217 HA 0.08 0.10 0.52 -0.75 4.49 4.43 1hylB1 SER 217 HB2 -0.05 0.19 0.07 -0.04 3.95 4.12 1hylB1 SER 217 HB3 -0.03 0.12 0.04 -0.04 3.93 4.02 1hylB1 GLY 217 H -0.03 0.20 0.19 -0.55 8.43 8.24 1hylB1 GLY 217 HA2 0.06 0.09 0.47 -0.51 4.01 4.12 1hylB1 GLY 217 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 1hylB1 ALA 218 H -0.05 0.06 -0.23 -0.55 8.40 7.64 1hylB1 ALA 218 HA -0.00 0.09 0.43 -0.75 4.34 4.10 1hylB1 ALA 218 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1hylB1 GLY 219 H 0.06 0.55 -0.59 -0.55 8.43 7.90 1hylB1 GLY 219 HA2 0.16 0.03 0.30 -0.51 4.01 3.99 1hylB1 GLY 219 HA3 0.08 0.09 0.70 -0.51 4.01 4.37 1hylB1 CYS 220 H 0.00 0.14 0.16 -0.55 8.50 8.26 1hylB1 CYS 220 HA -0.12 0.15 0.33 -0.75 4.58 4.19 1hylB1 CYS 220 HB2 -0.07 0.00 0.06 -0.04 2.97 2.92 1hylB1 CYS 220 HB3 -0.14 0.15 0.01 -0.04 2.97 2.94 1hylB1 GLU 221 H -0.01 0.11 -0.05 -0.55 8.60 8.10 1hylB1 GLU 221 HA -0.02 0.23 0.69 -0.75 4.29 4.43 1hylB1 GLU 221 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 1hylB1 GLU 221 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 1hylB1 GLU 221 HG2 -0.02 0.12 -0.11 -0.04 2.34 2.29 1hylB1 GLU 221 HG3 -0.01 -0.11 -0.10 -0.04 2.34 2.08 1hylB1 SER 222 H -0.02 0.20 -0.60 -0.55 8.46 7.49 1hylB1 SER 222 HA -0.01 0.15 0.48 -0.75 4.49 4.36 1hylB1 SER 222 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.87 1hylB1 SER 222 HB3 -0.01 0.17 -0.15 -0.04 3.93 3.90 1hylB1 GLY 223 H -0.01 0.18 -0.29 -0.55 8.43 7.76 1hylB1 GLY 223 HA2 0.00 0.08 0.06 -0.51 4.01 3.64 1hylB1 GLY 223 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 1hylB1 LYS 224 H -0.02 -0.01 -0.41 -0.55 8.42 7.42 1hylB1 LYS 224 HA -0.01 0.13 0.45 -0.75 4.32 4.14 1hylB1 LYS 224 HB2 -0.05 -0.06 0.01 -0.04 1.87 1.73 1hylB1 LYS 224 HB3 -0.08 0.11 0.04 -0.04 1.79 1.81 1hylB1 LYS 224 HG2 -0.04 0.08 -0.16 -0.04 1.46 1.30 1hylB1 LYS 224 HG3 -0.08 -0.09 -0.02 -0.04 1.46 1.23 1hylB1 LYS 224 HD2 -0.20 0.08 0.09 -0.04 1.69 1.61 1hylB1 LYS 224 HD3 -0.06 -0.00 0.07 -0.04 1.68 1.65 1hylB1 LYS 224 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.88 1hylB1 LYS 224 HE3 -0.09 -0.07 0.04 -0.04 2.99 2.82 1hylB1 PRO 225 HA 0.05 0.15 0.59 -0.51 4.44 4.72 1hylB1 PRO 225 HB2 0.19 0.01 -0.12 -0.04 2.28 2.32 1hylB1 PRO 225 HB3 0.08 -0.04 -0.06 -0.04 2.02 1.96 1hylB1 PRO 225 HG2 0.16 0.09 0.07 -0.04 2.03 2.30 1hylB1 PRO 225 HG3 0.07 -0.01 0.05 -0.04 2.03 2.09 1hylB1 PRO 225 HD2 0.10 0.14 0.14 -0.04 3.68 4.03 1hylB1 PRO 225 HD3 0.03 0.14 0.25 -0.04 3.65 4.02 1hylB1 VAL 226 H 0.00 0.47 0.35 -0.55 8.24 8.51 1hylB1 VAL 226 HA -0.15 0.16 0.89 -0.75 4.13 4.28 1hylB1 VAL 226 HB -0.19 -0.06 0.11 -0.04 2.12 1.93 1hylB1 VAL 226 HG13 -0.81 0.02 -0.11 -0.04 0.97 0.03 1hylB1 VAL 226 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.72 1hylB1 GLY 227 H -0.90 0.53 0.26 -0.55 8.43 7.78 1hylB1 GLY 227 HA2 -0.35 0.19 0.89 -0.51 4.01 4.22 1hylB1 GLY 227 HA3 -1.48 0.02 0.29 -0.51 4.01 2.33 1hylB1 PHE 228 H -0.08 0.44 0.39 -0.55 8.34 8.54 1hylB1 PHE 228 HA -0.24 0.15 0.97 -0.75 4.62 4.74 1hylB1 PHE 228 HB2 -0.07 0.06 -0.06 -0.04 3.15 3.04 1hylB1 PHE 228 HB3 -0.07 -0.09 -0.09 -0.04 3.06 2.78 1hylB1 PHE 228 HD2 -0.25 0.08 -0.42 -0.04 7.28 6.65 1hylB1 PHE 228 HE2 -0.52 -0.00 -0.19 -0.04 7.38 6.62 1hylB1 PHE 228 HZ -0.86 0.02 -0.18 -0.04 7.32 6.27 1hylB1 SER 229 H 0.05 0.49 0.29 -0.55 8.46 8.75 1hylB1 SER 229 HA 0.12 0.15 0.75 -0.75 4.49 4.75 1hylB1 SER 229 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 1hylB1 SER 229 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.78 1hylB1 ARG 230 H 0.19 0.74 0.26 -0.55 8.46 9.09 1hylB1 ARG 230 HA 0.11 0.21 0.61 -0.75 4.34 4.51 1hylB1 ARG 230 HB2 0.09 0.06 -0.35 -0.04 1.90 1.65 1hylB1 ARG 230 HB3 0.07 -0.09 0.14 -0.04 1.80 1.88 1hylB1 ARG 230 HG2 0.08 -0.24 -0.10 -0.04 1.67 1.36 1hylB1 ARG 230 HG3 0.11 0.08 0.01 -0.04 1.67 1.82 1hylB1 ARG 230 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 1hylB1 ARG 230 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 1hylB1 VAL 231 H 0.09 0.58 0.10 -0.55 8.24 8.46 1hylB1 VAL 231 HA 0.18 0.00 0.12 -0.75 4.13 3.68 1hylB1 VAL 231 HB 0.02 0.09 -0.05 -0.04 2.12 2.14 1hylB1 VAL 231 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.79 1hylB1 VAL 231 HG23 0.03 0.01 -0.34 -0.04 0.95 0.61 1hylB1 THR 232 H 0.09 0.19 -0.22 -0.55 8.28 7.78 1hylB1 THR 232 HA 0.05 0.03 0.33 -0.75 4.39 4.04 1hylB1 THR 232 HB 0.04 0.11 0.12 -0.04 4.32 4.55 1hylB1 THR 232 HG23 0.17 0.02 -0.02 -0.04 1.22 1.35 1hylB1 SER 233 H -0.00 0.49 -0.43 -0.55 8.46 7.96 1hylB1 SER 233 HA -0.15 0.10 0.54 -0.75 4.49 4.22 1hylB1 SER 233 HB2 -0.36 0.21 0.15 -0.04 3.95 3.91 1hylB1 SER 233 HB3 -0.51 -0.10 0.13 -0.04 3.93 3.40 1hylB1 TYR 234 H 0.08 0.63 -0.27 -0.55 8.29 8.17 1hylB1 TYR 234 HA 0.14 0.12 0.92 -0.75 4.56 4.99 1hylB1 TYR 234 HB2 0.07 0.11 -0.02 -0.04 3.06 3.18 1hylB1 TYR 234 HB3 0.20 -0.08 0.09 -0.04 2.98 3.14 1hylB1 TYR 234 HD2 -0.04 0.05 -0.14 -0.04 7.15 6.98 1hylB1 TYR 234 HE2 -0.18 0.02 -0.01 -0.04 6.85 6.65 1hylB1 MET 235 H 0.08 0.32 -0.13 -0.55 8.47 8.19 1hylB1 MET 235 HA 0.07 0.08 0.39 -0.75 4.52 4.31 1hylB1 MET 235 HB2 0.05 0.07 0.11 -0.04 2.15 2.34 1hylB1 MET 235 HB3 0.06 -0.01 0.04 -0.04 2.03 2.08 1hylB1 MET 235 HG2 0.03 0.10 -0.04 -0.04 2.63 2.69 1hylB1 MET 235 HG3 0.02 0.12 -0.01 -0.04 2.56 2.65 1hylB1 MET 235 HE3 -0.14 0.02 0.02 -0.04 2.10 1.96 1hylB1 ASP 236 H 0.11 0.16 -0.24 -0.55 8.40 7.87 1hylB1 ASP 236 HA 0.07 0.12 0.44 -0.75 4.63 4.51 1hylB1 ASP 236 HB2 0.11 -0.01 0.08 -0.04 2.71 2.85 1hylB1 ASP 236 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 1hylB1 TRP 237 H 0.35 0.10 -0.18 -0.55 7.97 7.70 1hylB1 TRP 237 HA 0.02 0.03 0.28 -0.75 4.62 4.19 1hylB1 TRP 237 HB2 0.17 -0.02 0.10 -0.04 3.23 3.45 1hylB1 TRP 237 HB3 0.22 0.13 0.13 -0.04 3.23 3.66 1hylB1 TRP 237 HD1 -0.13 -0.01 0.02 -0.04 7.22 7.05 1hylB1 TRP 237 HE1 -0.33 -0.04 -0.01 -0.04 10.20 9.78 1hylB1 TRP 237 HE3 0.06 0.08 -0.18 -0.04 7.59 7.51 1hylB1 TRP 237 HZ2 -0.02 0.04 -0.44 -0.04 7.44 6.98 1hylB1 TRP 237 HZ3 -0.03 0.02 -0.26 -0.04 7.13 6.82 1hylB1 TRP 237 HH2 -0.00 0.01 -0.24 -0.04 7.19 6.92 1hylB1 ILE 238 H 0.28 0.54 -0.28 -0.55 8.25 8.23 1hylB1 ILE 238 HA -0.36 -0.00 0.25 -0.75 4.18 3.31 1hylB1 ILE 238 HB 0.01 0.08 0.08 -0.04 1.89 2.02 1hylB1 ILE 238 HG12 0.33 -0.06 -0.08 -0.04 1.49 1.64 1hylB1 ILE 238 HG13 0.44 0.33 0.04 -0.04 1.21 1.97 1hylB1 ILE 238 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1hylB1 ILE 238 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.76 1hylB1 GLN 239 H 0.02 0.48 -0.09 -0.55 8.47 8.34 1hylB1 GLN 239 HA 0.01 0.08 0.54 -0.75 4.36 4.24 1hylB1 GLN 239 HB2 0.03 0.02 0.18 -0.04 2.15 2.34 1hylB1 GLN 239 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 1hylB1 GLN 239 HG2 0.30 0.13 0.19 -0.04 2.40 2.98 1hylB1 GLN 239 HG3 0.22 -0.03 0.12 -0.04 2.39 2.67 1hylB1 GLN 239 HE21 0.08 -0.10 -0.08 -0.04 6.97 6.82 1hylB1 GLN 239 HE22 0.07 0.05 0.03 -0.04 7.69 7.80 1hylB1 GLN 240 H -0.10 0.64 -0.09 -0.55 8.47 8.37 1hylB1 GLN 240 HA -0.09 0.01 0.33 -0.75 4.36 3.85 1hylB1 GLN 240 HB2 -0.23 0.08 0.16 -0.04 2.15 2.12 1hylB1 GLN 240 HB3 -0.13 -0.03 -0.00 -0.04 2.02 1.81 1hylB1 GLN 240 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 1hylB1 GLN 240 HG3 -0.02 0.15 -0.08 -0.04 2.39 2.40 1hylB1 GLN 240 HE21 0.11 -0.02 -0.07 -0.04 6.97 6.94 1hylB1 GLN 240 HE22 0.09 -0.09 -0.28 -0.04 7.69 7.37 1hylB1 ASN 241 H -0.49 0.58 -0.09 -0.55 8.53 7.99 1hylB1 ASN 241 HA -0.29 0.07 0.28 -0.75 4.76 4.07 1hylB1 ASN 241 HB2 -1.00 0.12 0.08 -0.04 2.88 2.04 1hylB1 ASN 241 HB3 -0.60 -0.05 -0.03 -0.04 2.79 2.07 1hylB1 ASN 241 HD21 -0.57 -0.09 -0.02 -0.04 7.03 6.32 1hylB1 ASN 241 HD22 -1.37 0.29 0.09 -0.04 7.74 6.70 1hylB1 THR 242 H -0.44 0.44 -0.17 -0.55 8.28 7.57 1hylB1 THR 242 HA -0.95 0.08 0.55 -0.75 4.39 3.32 1hylB1 THR 242 HB -0.76 -0.08 -0.01 -0.04 4.32 3.43 1hylB1 THR 242 HG23 -1.41 -0.01 -0.07 -0.04 1.22 -0.30 1hylB1 GLY 243 H -0.19 0.41 -0.26 -0.55 8.43 7.84 1hylB1 GLY 243 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 1hylB1 GLY 243 HA3 -0.03 0.03 0.55 -0.51 4.01 4.05 1hylB1 ILE 244 H -0.13 0.08 -0.12 -0.55 8.25 7.53 1hylB1 ILE 244 HA -0.13 0.21 1.03 -0.75 4.18 4.54 1hylB1 ILE 244 HB -0.38 0.05 -0.02 -0.04 1.89 1.50 1hylB1 ILE 244 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 1hylB1 ILE 244 HG13 -0.39 -0.01 -0.20 -0.04 1.21 0.57 1hylB1 ILE 244 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1hylB1 ILE 244 HD13 0.07 0.00 -0.09 -0.04 0.88 0.82 1hylB1 LYS 245 H -0.20 0.15 0.15 -0.55 8.42 7.96 1hylB1 LYS 245 HA -0.09 0.14 0.88 -0.75 4.32 4.50 1hylB1 LYS 245 HB2 -0.10 -0.02 0.10 -0.04 1.87 1.81 1hylB1 LYS 245 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.73 1hylB1 LYS 245 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.37 1hylB1 LYS 245 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.37 1hylB1 LYS 245 HD2 -0.09 -0.09 0.02 -0.04 1.69 1.49 1hylB1 LYS 245 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 1hylB1 LYS 245 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.82 1hylB1 LYS 245 HE3 -0.04 0.05 -0.23 -0.04 2.99 2.73 1hylB1 PHE 246 H 0.09 0.21 0.03 -0.55 8.34 8.12 1hylB1 PHE 246 HA 0.01 0.23 0.55 -0.75 4.62 4.65 1hylB1 PHE 246 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 1hylB1 PHE 246 HB3 0.01 0.07 -0.00 -0.04 3.06 3.09 1hylB1 PHE 246 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 1hylB1 PHE 246 HE2 -0.05 0.10 -0.11 -0.04 7.38 7.29 1hylB1 PHE 246 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.08