============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 7 0.840 23.662 89.140 9.325 -99.200 -91.000 TYR 9 0.840 27.149 80.529 7.683 -99.200 -91.000 TYR 13 0.840 14.850 71.044 6.788 -99.200 -91.000 PHE 22 1.000 13.713 85.022 21.084 -99.200 -91.000 PHE 34 1.000 16.554 81.384 7.235 -99.200 -91.000 PHE 88 1.000 28.639 69.142 24.010 -99.200 -91.000 TRP 95 1.040 33.339 78.879 20.658 -99.200 -91.000 TRP6 95 1.020 32.658 76.677 21.178 -99.200 -91.000 PHE 96 1.000 28.116 81.306 24.876 -99.200 -91.000 TYR 106 0.840 22.565 58.510 6.976 -99.200 -91.000 PHE 119 1.000 32.995 50.721 6.911 -99.200 -91.000 TYR 121 0.840 33.778 59.062 9.858 -99.200 -91.000 TYR 129 0.840 33.856 49.381 1.082 -99.200 -91.000 TYR 142 0.840 26.501 69.992 7.871 -99.200 -91.000 PHE 147 1.000 36.457 65.301 3.751 -99.200 -91.000 HIS 153 0.900 41.150 61.816 15.259 -99.200 -91.000 TYR 154 0.840 42.964 58.776 10.798 -99.200 -91.000 PHE 162 1.000 38.725 59.492 3.752 -99.200 -91.000 TYR 192 0.840 29.356 50.986 1.631 -99.200 -91.000 TYR 198 0.840 21.253 67.462 11.408 -99.200 -91.000 TYR 199 0.840 20.673 67.030 7.271 -99.200 -91.000 TYR 200 0.840 17.836 56.655 9.119 -99.200 -91.000 TRP 212 1.040 13.898 59.642 -0.549 -99.200 -91.000 TRP6 212 1.020 14.670 61.863 -0.739 -99.200 -91.000 PHE 220 1.000 24.887 56.452 15.267 -99.200 -91.000 HIS 225 0.900 41.569 58.476 16.238 -99.200 -91.000 HIS 228 0.900 33.110 65.341 12.344 -99.200 -91.000 HIS 239 0.900 31.423 96.649 16.448 -99.200 -91.000 TYR 252 0.840 12.786 80.238 23.695 -99.200 -91.000 TYR 262 0.840 18.095 73.733 18.790 -99.200 -91.000 HIS 267 0.900 13.691 63.197 14.852 -99.200 -91.000 TYR 269 0.840 22.631 62.380 19.151 -99.200 -91.000 TRP 284 1.040 18.580 56.526 14.807 -99.200 -91.000 TRP6 284 1.020 19.029 58.817 14.494 -99.200 -91.000 PHE 287 1.000 27.009 58.367 18.387 -99.200 -91.000 TYR 301 0.840 36.276 74.515 7.256 -99.200 -91.000 PHE 313 1.000 35.356 64.319 -2.396 -99.200 -91.000 PHE 316 1.000 31.740 60.912 -11.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1si0A1 ALA 1 HA 0.00 -0.04 0.15 -0.75 4.34 3.69 1si0A1 ALA 1 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 1si0A1 ASN 2 H 0.00 0.14 -0.00 -0.55 8.53 8.12 1si0A1 ASN 2 HA 0.00 0.17 0.82 -0.75 4.76 5.00 1si0A1 ASN 2 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 1si0A1 ASN 2 HB3 -0.01 0.00 0.27 -0.04 2.79 3.00 1si0A1 ASN 2 HD21 -0.05 0.02 -0.16 -0.04 7.03 6.80 1si0A1 ASN 2 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1si0A1 GLU 3 H 0.02 0.32 -0.02 -0.55 8.60 8.38 1si0A1 GLU 3 HA 0.04 0.24 0.95 -0.75 4.29 4.76 1si0A1 GLU 3 HB2 0.02 0.02 0.00 -0.04 2.09 2.09 1si0A1 GLU 3 HB3 0.02 -0.03 -0.26 -0.04 1.99 1.67 1si0A1 GLU 3 HG2 0.01 0.00 -0.16 -0.04 2.34 2.16 1si0A1 GLU 3 HG3 0.02 -0.03 -0.34 -0.04 2.34 1.95 1si0A1 VAL 4 H 0.05 0.64 0.32 -0.55 8.24 8.70 1si0A1 VAL 4 HA 0.02 0.08 0.62 -0.75 4.13 4.10 1si0A1 VAL 4 HB 0.07 0.05 -0.27 -0.04 2.12 1.93 1si0A1 VAL 4 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 1si0A1 VAL 4 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 1si0A1 ASN 5 H -0.01 0.17 0.16 -0.55 8.53 8.30 1si0A1 ASN 5 HA 0.02 0.26 0.90 -0.75 4.76 5.19 1si0A1 ASN 5 HB2 -0.03 0.05 0.23 -0.04 2.88 3.09 1si0A1 ASN 5 HB3 0.07 -0.01 -0.09 -0.04 2.79 2.72 1si0A1 ASN 5 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1si0A1 ASN 5 HD22 0.00 0.55 0.09 -0.04 7.74 8.35 1si0A1 VAL 6 H 0.01 0.98 0.48 -0.55 8.24 9.16 1si0A1 VAL 6 HA -0.02 0.19 0.96 -0.75 4.13 4.51 1si0A1 VAL 6 HB -0.08 -0.01 0.13 -0.04 2.12 2.12 1si0A1 VAL 6 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.63 1si0A1 VAL 6 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 1si0A1 TYR 7 H 0.08 0.71 0.44 -0.55 8.29 8.96 1si0A1 TYR 7 HA -0.16 0.19 0.96 -0.75 4.56 4.80 1si0A1 TYR 7 HB2 -0.05 -0.02 0.21 -0.04 3.06 3.15 1si0A1 TYR 7 HB3 -0.13 -0.06 -0.01 -0.04 2.98 2.74 1si0A1 TYR 7 HD2 -0.06 -0.00 -0.37 -0.04 7.15 6.67 1si0A1 TYR 7 HE2 -0.02 0.03 -0.18 -0.04 6.85 6.64 1si0A1 SER 8 H -0.19 0.78 0.32 -0.55 8.46 8.83 1si0A1 SER 8 HA 0.04 0.07 1.06 -0.75 4.49 4.91 1si0A1 SER 8 HB2 -0.13 -0.02 -0.12 -0.04 3.95 3.65 1si0A1 SER 8 HB3 -0.37 0.09 0.09 -0.04 3.93 3.71 1si0A1 TYR 9 H 0.21 0.70 0.35 -0.55 8.29 9.00 1si0A1 TYR 9 HA 0.09 0.39 0.89 -0.75 4.56 5.18 1si0A1 TYR 9 HB2 0.05 0.06 0.25 -0.04 3.06 3.39 1si0A1 TYR 9 HB3 0.05 -0.10 0.09 -0.04 2.98 2.98 1si0A1 TYR 9 HD2 0.03 0.14 -0.06 -0.04 7.15 7.21 1si0A1 TYR 9 HE2 0.02 0.01 -0.30 -0.04 6.85 6.54 1si0A1 ARG 10 H 0.20 0.05 -0.13 -0.55 8.46 8.03 1si0A1 ARG 10 HA 0.19 0.02 0.53 -0.75 4.34 4.32 1si0A1 ARG 10 HB2 0.19 -0.01 -0.13 -0.04 1.90 1.90 1si0A1 ARG 10 HB3 0.12 0.08 -0.16 -0.04 1.80 1.80 1si0A1 ARG 10 HG2 0.14 -0.09 -0.26 -0.04 1.67 1.42 1si0A1 ARG 10 HG3 0.13 -0.02 -0.13 -0.04 1.67 1.60 1si0A1 ARG 10 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 1si0A1 ARG 10 HD3 0.12 0.08 -0.08 -0.04 3.22 3.30 1si0A1 GLN 11 H 0.14 0.07 0.08 -0.55 8.47 8.21 1si0A1 GLN 11 HA 0.07 0.21 0.48 -0.75 4.36 4.37 1si0A1 GLN 11 HB2 0.04 -0.06 0.07 -0.04 2.15 2.17 1si0A1 GLN 11 HB3 0.26 0.01 0.05 -0.04 2.02 2.30 1si0A1 GLN 11 HG2 0.18 0.08 0.01 -0.04 2.40 2.63 1si0A1 GLN 11 HG3 0.22 -0.01 0.08 -0.04 2.39 2.64 1si0A1 GLN 11 HE21 0.46 -0.05 0.03 -0.04 6.97 7.38 1si0A1 GLN 11 HE22 0.46 0.00 0.04 -0.04 7.69 8.15 1si0A1 PRO 12 HA -0.11 0.06 0.36 -0.51 4.44 4.24 1si0A1 PRO 12 HB2 -0.16 0.02 0.08 -0.04 2.28 2.18 1si0A1 PRO 12 HB3 -0.38 0.08 0.07 -0.04 2.02 1.75 1si0A1 PRO 12 HG2 -0.52 0.08 0.07 -0.04 2.03 1.62 1si0A1 PRO 12 HG3 -2.23 0.09 0.06 -0.04 2.03 -0.10 1si0A1 PRO 12 HD2 -0.13 0.07 0.18 -0.04 3.68 3.76 1si0A1 PRO 12 HD3 -0.41 0.23 0.19 -0.04 3.65 3.62 1si0A1 TYR 13 H 0.29 0.12 -0.20 -0.55 8.29 7.95 1si0A1 TYR 13 HA 0.01 0.11 0.29 -0.75 4.56 4.21 1si0A1 TYR 13 HB2 0.02 0.09 0.09 -0.04 3.06 3.23 1si0A1 TYR 13 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 1si0A1 TYR 13 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.10 1si0A1 TYR 13 HE2 0.17 0.00 -0.04 -0.04 6.85 6.94 1si0A1 LEU 14 H -0.21 0.26 -0.53 -0.55 8.37 7.35 1si0A1 LEU 14 HA -0.17 0.26 0.77 -0.75 4.35 4.45 1si0A1 LEU 14 HB2 -0.18 -0.05 0.02 -0.04 1.64 1.39 1si0A1 LEU 14 HB3 -0.16 0.01 0.11 -0.04 1.64 1.56 1si0A1 LEU 14 HG -1.53 -0.10 -0.21 -0.04 1.64 -0.24 1si0A1 LEU 14 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 1si0A1 LEU 14 HD23 -0.15 0.05 -0.03 -0.04 0.89 0.72 1si0A1 ILE 15 H 0.03 0.28 -0.12 -0.55 8.25 7.88 1si0A1 ILE 15 HA 0.03 0.17 0.71 -0.75 4.18 4.34 1si0A1 ILE 15 HB 0.12 -0.02 -0.29 -0.04 1.89 1.66 1si0A1 ILE 15 HG12 0.11 -0.04 -0.10 -0.04 1.49 1.42 1si0A1 ILE 15 HG13 0.08 -0.05 -0.10 -0.04 1.21 1.10 1si0A1 ILE 15 HG23 0.27 0.03 -0.26 -0.04 0.93 0.94 1si0A1 ILE 15 HD13 0.12 0.01 0.02 -0.04 0.88 0.99 1si0A1 GLU 16 H 0.09 0.59 0.22 -0.55 8.60 8.96 1si0A1 GLU 16 HA 0.11 -0.00 0.36 -0.75 4.29 4.00 1si0A1 GLU 16 HB2 0.08 0.14 0.11 -0.04 2.09 2.37 1si0A1 GLU 16 HB3 0.08 0.00 -0.02 -0.04 1.99 2.01 1si0A1 GLU 16 HG2 0.21 -0.01 0.02 -0.04 2.34 2.52 1si0A1 GLU 16 HG3 0.24 -0.05 0.10 -0.04 2.34 2.58 1si0A1 PRO 17 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1si0A1 PRO 17 HB2 -0.04 0.03 -0.09 -0.04 2.28 2.13 1si0A1 PRO 17 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 1si0A1 PRO 17 HG2 0.00 0.17 -0.04 -0.04 2.03 2.13 1si0A1 PRO 17 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 1si0A1 PRO 17 HD2 0.00 0.01 -0.40 -0.04 3.68 3.26 1si0A1 PRO 17 HD3 0.04 0.11 0.02 -0.04 3.65 3.78 1si0A1 MET 18 H -0.05 0.24 -0.35 -0.55 8.47 7.76 1si0A1 MET 18 HA -0.02 0.06 0.37 -0.75 4.52 4.18 1si0A1 MET 18 HB2 -0.10 0.11 0.06 -0.04 2.15 2.18 1si0A1 MET 18 HB3 -0.11 -0.01 -0.04 -0.04 2.03 1.84 1si0A1 MET 18 HG2 -1.04 0.06 -0.02 -0.04 2.63 1.58 1si0A1 MET 18 HG3 -0.37 -0.03 -0.06 -0.04 2.56 2.06 1si0A1 MET 18 HE3 -0.20 -0.02 -0.24 -0.04 2.10 1.60 1si0A1 LEU 19 H 0.03 0.45 -0.12 -0.55 8.37 8.17 1si0A1 LEU 19 HA 0.05 0.04 0.40 -0.75 4.35 4.08 1si0A1 LEU 19 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 1si0A1 LEU 19 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.61 1si0A1 LEU 19 HG 0.03 0.14 -0.05 -0.04 1.64 1.72 1si0A1 LEU 19 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1si0A1 LEU 19 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1si0A1 LYS 20 H 0.04 0.68 -0.10 -0.55 8.42 8.49 1si0A1 LYS 20 HA 0.03 0.03 0.48 -0.75 4.32 4.10 1si0A1 LYS 20 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 1si0A1 LYS 20 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1si0A1 LYS 20 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1si0A1 LYS 20 HG3 0.05 0.00 0.04 -0.04 1.46 1.51 1si0A1 LYS 20 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.56 1si0A1 LYS 20 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 1si0A1 LYS 20 HE2 0.06 -0.07 -0.06 -0.04 2.99 2.88 1si0A1 LYS 20 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1si0A1 ASN 21 H 0.04 0.47 -0.21 -0.55 8.53 8.29 1si0A1 ASN 21 HA 0.02 0.03 0.48 -0.75 4.76 4.54 1si0A1 ASN 21 HB2 0.12 0.12 0.16 -0.04 2.88 3.24 1si0A1 ASN 21 HB3 0.22 -0.05 -0.04 -0.04 2.79 2.88 1si0A1 ASN 21 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1si0A1 ASN 21 HD22 0.02 0.59 0.12 -0.04 7.74 8.43 1si0A1 PHE 22 H 0.02 0.48 -0.21 -0.55 8.34 8.08 1si0A1 PHE 22 HA -1.27 -0.00 0.41 -0.75 4.62 3.00 1si0A1 PHE 22 HB2 -0.65 -0.02 0.06 -0.04 3.15 2.51 1si0A1 PHE 22 HB3 -0.24 0.11 0.19 -0.04 3.06 3.07 1si0A1 PHE 22 HD2 -0.41 0.03 -0.07 -0.04 7.28 6.78 1si0A1 PHE 22 HE2 -0.07 0.02 -0.34 -0.04 7.38 6.94 1si0A1 PHE 22 HZ -0.06 0.03 -0.17 -0.04 7.32 7.08 1si0A1 GLU 23 H -0.02 0.54 -0.13 -0.55 8.60 8.44 1si0A1 GLU 23 HA -0.36 0.18 0.39 -0.75 4.29 3.74 1si0A1 GLU 23 HB2 -0.03 0.09 0.19 -0.04 2.09 2.30 1si0A1 GLU 23 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.80 1si0A1 GLU 23 HG2 0.04 0.20 0.19 -0.04 2.34 2.72 1si0A1 GLU 23 HG3 0.11 0.17 0.11 -0.04 2.34 2.69 1si0A1 LYS 24 H -0.10 0.50 -0.18 -0.55 8.42 8.08 1si0A1 LYS 24 HA -0.08 0.02 0.39 -0.75 4.32 3.89 1si0A1 LYS 24 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1si0A1 LYS 24 HB3 -0.04 0.07 0.17 -0.04 1.79 1.95 1si0A1 LYS 24 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.22 1si0A1 LYS 24 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1si0A1 LYS 24 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1si0A1 LYS 24 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1si0A1 LYS 24 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1si0A1 LYS 24 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1si0A1 ASP 25 H -0.17 0.51 -0.17 -0.55 8.40 8.02 1si0A1 ASP 25 HA -0.05 0.05 0.33 -0.75 4.63 4.21 1si0A1 ASP 25 HB2 -0.08 0.05 0.10 -0.04 2.71 2.74 1si0A1 ASP 25 HB3 0.09 -0.07 0.03 -0.04 2.70 2.70 1si0A1 THR 26 H -0.40 0.41 -0.15 -0.55 8.28 7.59 1si0A1 THR 26 HA -0.16 0.18 0.91 -0.75 4.39 4.57 1si0A1 THR 26 HB -0.29 -0.06 0.05 -0.04 4.32 3.99 1si0A1 THR 26 HG23 -0.37 0.01 -0.07 -0.04 1.22 0.76 1si0A1 GLY 27 H -0.25 0.49 -0.04 -0.55 8.43 8.08 1si0A1 GLY 27 HA2 -0.12 0.07 0.32 -0.51 4.01 3.76 1si0A1 GLY 27 HA3 -0.11 0.05 0.55 -0.51 4.01 3.99 1si0A1 ILE 28 H -0.39 0.03 -0.34 -0.55 8.25 7.01 1si0A1 ILE 28 HA -0.06 0.19 0.52 -0.75 4.18 4.07 1si0A1 ILE 28 HB -0.35 -0.05 -0.10 -0.04 1.89 1.35 1si0A1 ILE 28 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.26 1si0A1 ILE 28 HG13 -0.15 0.11 -0.26 -0.04 1.21 0.87 1si0A1 ILE 28 HG23 0.16 -0.01 -0.42 -0.04 0.93 0.62 1si0A1 ILE 28 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1si0A1 LYS 29 H -0.00 0.65 0.36 -0.55 8.42 8.88 1si0A1 LYS 29 HA 0.01 0.04 0.53 -0.75 4.32 4.14 1si0A1 LYS 29 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 1si0A1 LYS 29 HB3 0.01 0.05 0.21 -0.04 1.79 2.03 1si0A1 LYS 29 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.32 1si0A1 LYS 29 HG3 0.02 -0.07 -0.48 -0.04 1.46 0.88 1si0A1 LYS 29 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1si0A1 LYS 29 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1si0A1 LYS 29 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1si0A1 LYS 29 HE3 0.02 0.05 -0.08 -0.04 2.99 2.94 1si0A1 VAL 30 H 0.06 0.17 0.17 -0.55 8.24 8.10 1si0A1 VAL 30 HA 0.07 0.21 0.92 -0.75 4.13 4.57 1si0A1 VAL 30 HB 0.07 -0.03 0.11 -0.04 2.12 2.23 1si0A1 VAL 30 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.66 1si0A1 VAL 30 HG23 0.18 0.02 -0.08 -0.04 0.95 1.03 1si0A1 ASN 31 H 0.02 0.66 0.33 -0.55 8.53 8.99 1si0A1 ASN 31 HA 0.01 0.15 0.84 -0.75 4.76 5.00 1si0A1 ASN 31 HB2 0.02 -0.07 0.12 -0.04 2.88 2.91 1si0A1 ASN 31 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 1si0A1 ASN 31 HD21 0.02 0.02 -0.13 -0.04 7.03 6.90 1si0A1 ASN 31 HD22 0.02 -0.04 -0.16 -0.04 7.74 7.52 1si0A1 ILE 32 H -0.03 0.27 0.12 -0.55 8.25 8.05 1si0A1 ILE 32 HA -0.12 0.35 1.14 -0.75 4.18 4.79 1si0A1 ILE 32 HB -0.13 -0.02 -0.25 -0.04 1.89 1.45 1si0A1 ILE 32 HG12 -1.39 -0.05 -0.31 -0.04 1.49 -0.31 1si0A1 ILE 32 HG13 -0.43 0.12 -0.03 -0.04 1.21 0.84 1si0A1 ILE 32 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1si0A1 ILE 32 HD13 -0.24 -0.03 -0.15 -0.04 0.88 0.42 1si0A1 ILE 33 H -0.19 0.61 0.40 -0.55 8.25 8.52 1si0A1 ILE 33 HA -0.15 0.17 0.75 -0.75 4.18 4.19 1si0A1 ILE 33 HB -0.21 0.03 0.08 -0.04 1.89 1.75 1si0A1 ILE 33 HG12 -0.38 0.08 0.07 -0.04 1.49 1.22 1si0A1 ILE 33 HG13 -0.43 -0.16 0.08 -0.04 1.21 0.66 1si0A1 ILE 33 HG23 -0.13 0.01 -0.07 -0.04 0.93 0.70 1si0A1 ILE 33 HD13 -1.01 0.00 -0.07 -0.04 0.88 -0.24 1si0A1 PHE 34 H 0.06 0.22 0.17 -0.55 8.34 8.24 1si0A1 PHE 34 HA -0.06 0.32 1.03 -0.75 4.62 5.15 1si0A1 PHE 34 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1si0A1 PHE 34 HB3 0.00 0.04 -0.00 -0.04 3.06 3.06 1si0A1 PHE 34 HD2 0.02 0.17 -0.04 -0.04 7.28 7.40 1si0A1 PHE 34 HE2 0.03 0.01 -0.17 -0.04 7.38 7.22 1si0A1 PHE 34 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 1si0A1 ALA 35 H -0.00 0.67 0.33 -0.55 8.40 8.84 1si0A1 ALA 35 HA 0.02 0.10 0.44 -0.75 4.34 4.14 1si0A1 ALA 35 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 1si0A1 ASP 36 H 0.05 0.17 0.19 -0.55 8.40 8.26 1si0A1 ASP 36 HA 0.20 0.22 0.93 -0.75 4.63 5.23 1si0A1 ASP 36 HB2 0.07 0.03 0.08 -0.04 2.71 2.85 1si0A1 ASP 36 HB3 0.08 -0.04 0.14 -0.04 2.70 2.84 1si0A1 LYS 37 H 0.06 0.22 0.15 -0.55 8.42 8.29 1si0A1 LYS 37 HA 0.31 0.05 0.56 -0.75 4.32 4.49 1si0A1 GLY 38 H 0.15 0.15 0.12 -0.55 8.43 8.30 1si0A1 GLY 38 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 1si0A1 GLY 38 HA3 0.03 0.24 0.29 -0.51 4.01 4.07 1si0A1 LEU 39 H 0.06 0.08 -0.36 -0.55 8.37 7.60 1si0A1 LEU 39 HA -0.01 0.21 0.42 -0.75 4.35 4.21 1si0A1 LEU 39 HB2 -0.31 -0.06 -0.11 -0.04 1.64 1.13 1si0A1 LEU 39 HB3 0.02 0.06 -0.11 -0.04 1.64 1.57 1si0A1 LEU 39 HG -0.37 -0.01 -0.25 -0.04 1.64 0.97 1si0A1 LEU 39 HD13 -0.79 0.01 -0.35 -0.04 0.93 -0.25 1si0A1 LEU 39 HD23 -0.29 0.03 -0.18 -0.04 0.89 0.41 1si0A1 VAL 40 H 0.22 0.01 -0.13 -0.55 8.24 7.79 1si0A1 VAL 40 HA 0.12 0.17 0.42 -0.75 4.13 4.08 1si0A1 VAL 40 HB 0.08 -0.05 0.01 -0.04 2.12 2.11 1si0A1 VAL 40 HG13 0.04 0.04 -0.19 -0.04 0.97 0.81 1si0A1 VAL 40 HG23 0.13 -0.01 -0.04 -0.04 0.95 0.99 1si0A1 ASP 41 H 0.08 -0.02 -0.24 -0.55 8.40 7.67 1si0A1 ASP 41 HA 0.05 0.13 0.40 -0.75 4.63 4.46 1si0A1 ASP 41 HB2 0.05 0.00 0.05 -0.04 2.71 2.77 1si0A1 ASP 41 HB3 0.05 0.00 -0.00 -0.04 2.70 2.70 1si0A1 ARG 42 H 0.07 0.20 -0.45 -0.55 8.46 7.72 1si0A1 ARG 42 HA 0.05 0.07 0.42 -0.75 4.34 4.12 1si0A1 ARG 42 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 1si0A1 ARG 42 HB3 0.09 0.04 0.15 -0.04 1.80 2.04 1si0A1 ARG 42 HG2 0.16 0.01 -0.22 -0.04 1.67 1.57 1si0A1 ARG 42 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1si0A1 ARG 42 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.03 1si0A1 ARG 42 HD3 -0.29 -0.06 -0.06 -0.04 3.22 2.78 1si0A1 VAL 43 H 0.13 0.42 -0.14 -0.55 8.24 8.10 1si0A1 VAL 43 HA 0.10 0.02 0.42 -0.75 4.13 3.92 1si0A1 VAL 43 HB 0.07 0.07 0.13 -0.04 2.12 2.35 1si0A1 VAL 43 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1si0A1 VAL 43 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1si0A1 LYS 44 H 0.06 0.34 -0.26 -0.55 8.42 8.01 1si0A1 LYS 44 HA 0.05 0.09 0.40 -0.75 4.32 4.10 1si0A1 LYS 44 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1si0A1 LYS 44 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 1si0A1 LYS 44 HG2 0.03 0.02 -0.16 -0.04 1.46 1.32 1si0A1 LYS 44 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1si0A1 LYS 44 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1si0A1 LYS 44 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1si0A1 LYS 44 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 1si0A1 LYS 44 HE3 0.03 0.06 0.00 -0.04 2.99 3.04 1si0A1 GLN 45 H 0.05 0.53 -0.09 -0.55 8.47 8.41 1si0A1 GLN 45 HA 0.03 0.04 0.41 -0.75 4.36 4.09 1si0A1 GLN 45 HB2 0.02 -0.04 0.05 -0.04 2.15 2.15 1si0A1 GLN 45 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 1si0A1 GLN 45 HG2 0.03 -0.10 0.01 -0.04 2.40 2.30 1si0A1 GLN 45 HG3 0.05 0.21 0.20 -0.04 2.39 2.80 1si0A1 GLN 45 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1si0A1 GLN 45 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 1si0A1 GLU 46 H 0.05 0.44 -0.24 -0.55 8.60 8.31 1si0A1 GLU 46 HA 0.03 0.01 0.39 -0.75 4.29 3.97 1si0A1 GLU 46 HB2 0.07 0.08 0.14 -0.04 2.09 2.34 1si0A1 GLU 46 HB3 0.05 -0.07 -0.09 -0.04 1.99 1.83 1si0A1 GLU 46 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.31 1si0A1 GLU 46 HG3 0.06 0.04 0.03 -0.04 2.34 2.44 1si0A1 GLY 47 H 0.04 0.38 -0.32 -0.55 8.43 7.99 1si0A1 GLY 47 HA2 0.05 0.11 0.32 -0.51 4.01 3.97 1si0A1 GLY 47 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 1si0A1 GLU 48 H -0.12 0.13 0.20 -0.55 8.60 8.27 1si0A1 GLU 48 HA -0.83 0.09 0.45 -0.75 4.29 3.24 1si0A1 GLU 48 HB2 -0.17 -0.03 0.15 -0.04 2.09 2.00 1si0A1 GLU 48 HB3 -0.25 0.03 0.06 -0.04 1.99 1.79 1si0A1 GLU 48 HG2 -0.59 0.03 0.06 -0.04 2.34 1.80 1si0A1 GLU 48 HG3 -0.51 -0.02 0.04 -0.04 2.34 1.81 1si0A1 LEU 49 H -0.06 0.26 -0.19 -0.55 8.37 7.84 1si0A1 LEU 49 HA -0.03 0.16 0.72 -0.75 4.35 4.44 1si0A1 LEU 49 HB2 -0.01 0.15 0.07 -0.04 1.64 1.81 1si0A1 LEU 49 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 1si0A1 LEU 49 HG -0.04 -0.08 -0.04 -0.04 1.64 1.44 1si0A1 LEU 49 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1si0A1 LEU 49 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1si0A1 SER 50 H -0.00 0.42 -0.57 -0.55 8.46 7.77 1si0A1 SER 50 HA 0.04 0.02 0.39 -0.75 4.49 4.19 1si0A1 SER 50 HB2 0.04 0.04 -0.02 -0.04 3.95 3.97 1si0A1 SER 50 HB3 0.04 0.09 0.01 -0.04 3.93 4.03 1si0A1 PRO 51 HA 0.00 0.22 0.54 -0.51 4.44 4.69 1si0A1 PRO 51 HB2 0.05 -0.08 0.00 -0.04 2.28 2.21 1si0A1 PRO 51 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1si0A1 PRO 51 HG2 0.17 -0.07 -0.07 -0.04 2.03 2.03 1si0A1 PRO 51 HG3 0.08 0.04 0.02 -0.04 2.03 2.13 1si0A1 PRO 51 HD2 0.12 -0.02 0.17 -0.04 3.68 3.90 1si0A1 PRO 51 HD3 0.06 0.30 0.23 -0.04 3.65 4.19 1si0A1 ALA 52 H -0.15 0.04 -0.41 -0.55 8.40 7.34 1si0A1 ALA 52 HA -0.44 -0.02 0.23 -0.75 4.34 3.36 1si0A1 ALA 52 HB3 -0.84 -0.01 -0.08 -0.04 1.41 0.45 1si0A1 ASP 53 H -0.16 0.49 0.38 -0.55 8.40 8.56 1si0A1 ASP 53 HA -0.06 0.15 0.98 -0.75 4.63 4.95 1si0A1 ASP 53 HB2 -0.05 0.08 0.29 -0.04 2.71 2.99 1si0A1 ASP 53 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 1si0A1 VAL 54 H -0.10 0.48 0.39 -0.55 8.24 8.46 1si0A1 VAL 54 HA -0.02 0.32 1.03 -0.75 4.13 4.70 1si0A1 VAL 54 HB -0.05 -0.04 0.06 -0.04 2.12 2.04 1si0A1 VAL 54 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 1si0A1 VAL 54 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 1si0A1 LEU 55 H 0.02 0.70 0.34 -0.55 8.37 8.88 1si0A1 LEU 55 HA 0.06 0.31 1.06 -0.75 4.35 5.02 1si0A1 LEU 55 HB2 0.05 0.01 0.14 -0.04 1.64 1.80 1si0A1 LEU 55 HB3 0.12 -0.07 -0.06 -0.04 1.64 1.58 1si0A1 LEU 55 HG 0.10 -0.04 -0.08 -0.04 1.64 1.58 1si0A1 LEU 55 HD13 -0.17 0.03 -0.26 -0.04 0.93 0.49 1si0A1 LEU 55 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1si0A1 LEU 56 H 0.08 0.62 0.34 -0.55 8.37 8.87 1si0A1 LEU 56 HA 0.09 0.32 1.04 -0.75 4.35 5.04 1si0A1 LEU 56 HB2 0.08 -0.13 0.20 -0.04 1.64 1.75 1si0A1 LEU 56 HB3 0.10 0.04 0.05 -0.04 1.64 1.78 1si0A1 LEU 56 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1si0A1 LEU 56 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 1si0A1 LEU 56 HD23 0.06 0.03 -0.05 -0.04 0.89 0.89 1si0A1 THR 57 H 0.09 0.68 0.27 -0.55 8.28 8.77 1si0A1 THR 57 HA 0.16 0.12 0.84 -0.75 4.39 4.75 1si0A1 THR 57 HB -0.08 -0.16 0.09 -0.04 4.32 4.14 1si0A1 THR 57 HG23 0.03 0.04 -0.32 -0.04 1.22 0.93 1si0A1 VAL 58 H -0.00 0.13 0.14 -0.55 8.24 7.96 1si0A1 VAL 58 HA 0.09 0.24 0.94 -0.75 4.13 4.64 1si0A1 VAL 58 HB 0.44 0.00 0.17 -0.04 2.12 2.69 1si0A1 VAL 58 HG13 0.19 0.01 -0.19 -0.04 0.97 0.94 1si0A1 VAL 58 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1si0A1 ASP 59 H -0.05 0.10 -0.02 -0.55 8.40 7.89 1si0A1 ASP 59 HA 0.04 0.18 0.83 -0.75 4.63 4.93 1si0A1 ASP 59 HB2 0.06 0.18 -0.31 -0.04 2.71 2.60 1si0A1 ASP 59 HB3 -0.14 -0.08 -0.04 -0.04 2.70 2.40 1si0A1 ILE 60 H -0.08 0.23 0.19 -0.55 8.25 8.04 1si0A1 ILE 60 HA -0.35 0.11 0.46 -0.75 4.18 3.64 1si0A1 ILE 60 HB -0.20 0.06 0.13 -0.04 1.89 1.84 1si0A1 ILE 60 HG12 -0.24 0.09 -0.16 -0.04 1.49 1.14 1si0A1 ILE 60 HG13 -0.35 -0.06 -0.23 -0.04 1.21 0.53 1si0A1 ILE 60 HG23 -0.08 0.03 0.06 -0.04 0.93 0.90 1si0A1 ILE 60 HD13 -0.96 0.01 -0.08 -0.04 0.88 -0.19 1si0A1 SER 61 H -0.16 0.12 -0.17 -0.55 8.46 7.70 1si0A1 SER 61 HA -0.25 0.11 0.37 -0.75 4.49 3.96 1si0A1 SER 61 HB2 -0.59 -0.02 0.03 -0.04 3.95 3.33 1si0A1 SER 61 HB3 -0.74 0.09 0.04 -0.04 3.93 3.28 1si0A1 ARG 62 H -0.30 0.08 -0.33 -0.55 8.46 7.35 1si0A1 ARG 62 HA -0.30 0.10 0.40 -0.75 4.34 3.78 1si0A1 ARG 62 HB2 -0.38 -0.03 0.06 -0.04 1.90 1.50 1si0A1 ARG 62 HB3 -0.28 0.06 0.05 -0.04 1.80 1.59 1si0A1 ARG 62 HG2 -0.72 -0.00 -0.07 -0.04 1.67 0.84 1si0A1 ARG 62 HG3 -0.20 0.03 -0.14 -0.04 1.67 1.32 1si0A1 ARG 62 HD2 -0.25 -0.08 -0.03 -0.04 3.22 2.81 1si0A1 ARG 62 HD3 -0.27 0.03 0.01 -0.04 3.22 2.95 1si0A1 VAL 63 H -0.25 0.33 -0.18 -0.55 8.24 7.59 1si0A1 VAL 63 HA -0.13 0.05 0.37 -0.75 4.13 3.67 1si0A1 VAL 63 HB -0.51 0.16 0.14 -0.04 2.12 1.87 1si0A1 VAL 63 HG13 -0.69 0.01 -0.24 -0.04 0.97 0.01 1si0A1 VAL 63 HG23 -0.16 0.02 -0.10 -0.04 0.95 0.67 1si0A1 MET 64 H -0.31 0.49 -0.22 -0.55 8.47 7.89 1si0A1 MET 64 HA -0.16 0.02 0.34 -0.75 4.52 3.97 1si0A1 MET 64 HB2 -0.19 0.06 0.08 -0.04 2.15 2.06 1si0A1 MET 64 HB3 -0.11 0.03 -0.02 -0.04 2.03 1.89 1si0A1 MET 64 HG2 -0.39 0.12 -0.02 -0.04 2.63 2.30 1si0A1 MET 64 HG3 -0.17 -0.02 -0.03 -0.04 2.56 2.30 1si0A1 MET 64 HE3 0.04 0.01 -0.03 -0.04 2.10 2.09 1si0A1 GLU 65 H -0.18 0.44 -0.20 -0.55 8.60 8.11 1si0A1 GLU 65 HA -0.07 0.06 0.42 -0.75 4.29 3.94 1si0A1 GLU 65 HB2 -0.17 0.03 0.11 -0.04 2.09 2.01 1si0A1 GLU 65 HB3 -0.12 0.08 0.14 -0.04 1.99 2.05 1si0A1 GLU 65 HG2 -0.03 0.03 -0.21 -0.04 2.34 2.10 1si0A1 GLU 65 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1si0A1 ILE 66 H -0.07 0.47 -0.25 -0.55 8.25 7.85 1si0A1 ILE 66 HA 0.01 0.04 0.31 -0.75 4.18 3.78 1si0A1 ILE 66 HB -0.01 0.16 0.12 -0.04 1.89 2.11 1si0A1 ILE 66 HG12 0.05 -0.03 -0.06 -0.04 1.49 1.41 1si0A1 ILE 66 HG13 -0.00 0.00 0.00 -0.04 1.21 1.17 1si0A1 ILE 66 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 1si0A1 ILE 66 HD13 0.06 -0.04 -0.17 -0.04 0.88 0.69 1si0A1 VAL 67 H -0.02 0.50 -0.11 -0.55 8.24 8.06 1si0A1 VAL 67 HA 0.04 -0.02 0.32 -0.75 4.13 3.72 1si0A1 VAL 67 HB 0.04 -0.00 0.08 -0.04 2.12 2.19 1si0A1 VAL 67 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 1si0A1 VAL 67 HG23 0.18 0.03 -0.09 -0.04 0.95 1.02 1si0A1 ASN 68 H -0.01 0.70 -0.09 -0.55 8.53 8.58 1si0A1 ASN 68 HA 0.01 0.03 0.41 -0.75 4.76 4.46 1si0A1 ASN 68 HB2 -0.02 0.08 0.09 -0.04 2.88 3.00 1si0A1 ASN 68 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 1si0A1 ASN 68 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.81 1si0A1 ASN 68 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.55 1si0A1 ALA 69 H 0.00 0.32 -0.49 -0.55 8.40 7.69 1si0A1 ALA 69 HA 0.01 0.10 0.60 -0.75 4.34 4.30 1si0A1 ALA 69 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1si0A1 ASP 70 H 0.01 0.34 -0.58 -0.55 8.40 7.63 1si0A1 ASP 70 HA 0.00 0.03 0.33 -0.75 4.63 4.25 1si0A1 ASP 70 HB2 0.01 -0.01 -0.10 -0.04 2.71 2.57 1si0A1 ASP 70 HB3 0.01 0.14 0.08 -0.04 2.70 2.89 1si0A1 LEU 71 H 0.01 0.38 -0.08 -0.55 8.37 8.13 1si0A1 LEU 71 HA -0.01 0.24 0.86 -0.75 4.35 4.68 1si0A1 LEU 71 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.60 1si0A1 LEU 71 HB3 0.02 -0.12 0.08 -0.04 1.64 1.58 1si0A1 LEU 71 HG 0.02 0.14 -0.30 -0.04 1.64 1.45 1si0A1 LEU 71 HD13 0.04 -0.06 -0.03 -0.04 0.93 0.83 1si0A1 LEU 71 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 1si0A1 ALA 72 H 0.00 0.08 -0.07 -0.55 8.40 7.86 1si0A1 ALA 72 HA 0.01 0.23 0.81 -0.75 4.34 4.63 1si0A1 ALA 72 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1si0A1 GLN 73 H 0.02 0.47 0.23 -0.55 8.47 8.64 1si0A1 GLN 73 HA -0.01 0.09 0.41 -0.75 4.36 4.09 1si0A1 GLN 73 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.18 1si0A1 GLN 73 HB3 -0.05 0.09 0.00 -0.04 2.02 2.01 1si0A1 GLN 73 HG2 -0.01 0.11 -0.30 -0.04 2.40 2.16 1si0A1 GLN 73 HG3 0.02 -0.06 -0.26 -0.04 2.39 2.05 1si0A1 GLN 73 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1si0A1 GLN 73 HE22 -0.03 0.41 -0.10 -0.04 7.69 7.92 1si0A1 LYS 74 H 0.01 0.12 0.10 -0.55 8.42 8.09 1si0A1 LYS 74 HA 0.03 0.20 0.37 -0.75 4.32 4.18 1si0A1 LYS 74 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1si0A1 LYS 74 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1si0A1 LYS 74 HG2 -0.02 0.25 -0.01 -0.04 1.46 1.64 1si0A1 LYS 74 HG3 -0.00 -0.09 -0.00 -0.04 1.46 1.33 1si0A1 LYS 74 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1si0A1 LYS 74 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 1si0A1 LYS 74 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1si0A1 LYS 74 HE3 -0.03 0.18 0.00 -0.04 2.99 3.11 1si0A1 ILE 75 H 0.17 0.72 0.35 -0.55 8.25 8.94 1si0A1 ILE 75 HA 0.04 0.12 0.84 -0.75 4.18 4.42 1si0A1 ILE 75 HB 0.19 0.01 0.13 -0.04 1.89 2.18 1si0A1 ILE 75 HG12 0.15 0.22 -0.18 -0.04 1.49 1.64 1si0A1 ILE 75 HG13 0.07 -0.10 -0.06 -0.04 1.21 1.07 1si0A1 ILE 75 HG23 -0.10 -0.04 -0.18 -0.04 0.93 0.58 1si0A1 ILE 75 HD13 0.02 0.05 -0.13 -0.04 0.88 0.78 1si0A1 ASP 76 H 0.01 0.24 0.01 -0.55 8.40 8.13 1si0A1 ASP 76 HA 0.03 0.15 0.75 -0.75 4.63 4.81 1si0A1 ASP 76 HB2 0.01 0.04 -0.05 -0.04 2.71 2.68 1si0A1 ASP 76 HB3 0.00 0.01 0.16 -0.04 2.70 2.84 1si0A1 SER 77 H -0.01 0.34 0.04 -0.55 8.46 8.28 1si0A1 SER 77 HA -0.03 0.21 0.92 -0.75 4.49 4.84 1si0A1 SER 77 HB2 -0.09 0.13 -0.10 -0.04 3.95 3.85 1si0A1 SER 77 HB3 -0.15 0.07 0.04 -0.04 3.93 3.84 1si0A1 LYS 78 H -0.02 0.25 0.12 -0.55 8.42 8.22 1si0A1 LYS 78 HA -0.01 0.14 0.51 -0.75 4.32 4.20 1si0A1 LYS 78 HB2 -0.01 0.00 0.07 -0.04 1.87 1.89 1si0A1 LYS 78 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1si0A1 LYS 78 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1si0A1 LYS 78 HG3 -0.01 0.05 0.02 -0.04 1.46 1.49 1si0A1 LYS 78 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1si0A1 LYS 78 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1si0A1 LYS 78 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1si0A1 LYS 78 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1si0A1 VAL 79 H -0.03 0.05 -0.16 -0.55 8.24 7.55 1si0A1 VAL 79 HA -0.02 0.15 0.49 -0.75 4.13 3.99 1si0A1 VAL 79 HB -0.04 -0.06 0.05 -0.04 2.12 2.02 1si0A1 VAL 79 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 1si0A1 VAL 79 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 1si0A1 LEU 80 H -0.08 0.02 -0.21 -0.55 8.37 7.55 1si0A1 LEU 80 HA -0.07 0.11 0.38 -0.75 4.35 4.02 1si0A1 LEU 80 HB2 -0.17 0.05 0.05 -0.04 1.64 1.52 1si0A1 LEU 80 HB3 -0.23 0.06 -0.04 -0.04 1.64 1.39 1si0A1 LEU 80 HG -0.23 -0.12 -0.05 -0.04 1.64 1.20 1si0A1 LEU 80 HD13 -1.03 0.00 -0.11 -0.04 0.93 -0.25 1si0A1 LEU 80 HD23 -0.22 0.00 -0.26 -0.04 0.89 0.38 1si0A1 GLU 81 H -0.02 0.32 -0.27 -0.55 8.60 8.08 1si0A1 GLU 81 HA 0.02 0.08 0.35 -0.75 4.29 3.99 1si0A1 GLU 81 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1si0A1 GLU 81 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 1si0A1 GLU 81 HG2 -0.00 0.04 -0.17 -0.04 2.34 2.16 1si0A1 GLU 81 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1si0A1 LYS 82 H -0.01 0.29 -0.32 -0.55 8.42 7.83 1si0A1 LYS 82 HA 0.00 0.03 0.39 -0.75 4.32 3.99 1si0A1 LYS 82 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 1si0A1 LYS 82 HB3 -0.01 0.04 0.15 -0.04 1.79 1.93 1si0A1 LYS 82 HG2 -0.00 0.02 -0.18 -0.04 1.46 1.26 1si0A1 LYS 82 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.42 1si0A1 LYS 82 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1si0A1 LYS 82 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1si0A1 LYS 82 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1si0A1 LYS 82 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1si0A1 ASN 83 H -0.00 0.44 -0.11 -0.55 8.53 8.31 1si0A1 ASN 83 HA 0.01 0.02 0.36 -0.75 4.76 4.40 1si0A1 ASN 83 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 1si0A1 ASN 83 HB3 0.01 0.22 0.01 -0.04 2.79 2.99 1si0A1 ASN 83 HD21 -0.02 -0.15 -0.09 -0.04 7.03 6.72 1si0A1 ASN 83 HD22 -0.02 -0.00 -0.31 -0.04 7.74 7.37 1si0A1 ILE 84 H 0.04 0.54 -0.15 -0.55 8.25 8.14 1si0A1 ILE 84 HA 0.10 0.13 0.73 -0.75 4.18 4.39 1si0A1 ILE 84 HB 0.12 0.04 0.08 -0.04 1.89 2.09 1si0A1 ILE 84 HG12 0.08 0.07 -0.06 -0.04 1.49 1.53 1si0A1 ILE 84 HG13 0.04 -0.09 -0.05 -0.04 1.21 1.07 1si0A1 ILE 84 HG23 0.19 0.00 -0.16 -0.04 0.93 0.91 1si0A1 ILE 84 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 1si0A1 PRO 85 HA 0.02 0.11 0.47 -0.51 4.44 4.53 1si0A1 PRO 85 HB2 0.03 -0.14 -0.00 -0.04 2.28 2.12 1si0A1 PRO 85 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1si0A1 PRO 85 HG2 0.27 0.15 0.13 -0.04 2.03 2.54 1si0A1 PRO 85 HG3 0.10 -0.00 0.12 -0.04 2.03 2.21 1si0A1 PRO 85 HD2 0.30 -0.01 0.12 -0.04 3.68 4.05 1si0A1 PRO 85 HD3 0.12 0.35 0.13 -0.04 3.65 4.21 1si0A1 ALA 86 H -0.04 0.15 0.19 -0.55 8.40 8.15 1si0A1 ALA 86 HA -0.07 0.16 0.25 -0.75 4.34 3.93 1si0A1 ALA 86 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1si0A1 GLN 87 H -0.20 0.09 -0.28 -0.55 8.47 7.53 1si0A1 GLN 87 HA -0.15 0.08 0.49 -0.75 4.36 4.02 1si0A1 GLN 87 HB2 -0.30 -0.01 0.13 -0.04 2.15 1.92 1si0A1 GLN 87 HB3 -0.25 -0.01 0.07 -0.04 2.02 1.80 1si0A1 GLN 87 HG2 -1.69 0.06 -0.31 -0.04 2.40 0.43 1si0A1 GLN 87 HG3 -0.69 0.03 -0.05 -0.04 2.39 1.63 1si0A1 GLN 87 HE21 -0.10 0.03 -0.00 -0.04 6.97 6.85 1si0A1 GLN 87 HE22 -0.36 0.03 -0.04 -0.04 7.69 7.28 1si0A1 PHE 88 H -0.05 0.59 -0.48 -0.55 8.34 7.85 1si0A1 PHE 88 HA 0.18 0.09 0.84 -0.75 4.62 4.97 1si0A1 PHE 88 HB2 0.05 0.20 -0.00 -0.04 3.15 3.35 1si0A1 PHE 88 HB3 0.11 -0.11 0.13 -0.04 3.06 3.14 1si0A1 PHE 88 HD2 0.06 0.04 -0.03 -0.04 7.28 7.30 1si0A1 PHE 88 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1si0A1 PHE 88 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1si0A1 ARG 89 H -0.14 0.49 -0.15 -0.55 8.46 8.12 1si0A1 ARG 89 HA -0.83 -0.05 0.52 -0.75 4.34 3.23 1si0A1 ARG 89 HB2 -0.53 0.03 0.20 -0.04 1.90 1.57 1si0A1 ARG 89 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 1si0A1 ARG 89 HG2 -0.04 0.10 -0.22 -0.04 1.67 1.46 1si0A1 ARG 89 HG3 -0.20 0.00 -0.16 -0.04 1.67 1.28 1si0A1 ARG 89 HD2 0.12 -0.08 -0.11 -0.04 3.22 3.11 1si0A1 ARG 89 HD3 0.21 -0.02 -0.12 -0.04 3.22 3.25 1si0A1 ASP 90 H -1.96 0.58 0.24 -0.55 8.40 6.72 1si0A1 ASP 90 HA -0.97 0.02 0.45 -0.75 4.63 3.38 1si0A1 ASP 90 HB2 -2.40 0.07 0.18 -0.04 2.71 0.51 1si0A1 ASP 90 HB3 -0.96 -0.08 0.22 -0.04 2.70 1.83 1si0A1 SER 91 H -0.24 0.12 0.24 -0.55 8.46 8.04 1si0A1 SER 91 HA -0.17 0.19 0.55 -0.75 4.49 4.30 1si0A1 SER 91 HB2 -0.08 0.05 0.12 -0.04 3.95 4.00 1si0A1 SER 91 HB3 -0.10 0.05 0.17 -0.04 3.93 4.01 1si0A1 ASN 92 H -0.20 -0.06 -0.25 -0.55 8.53 7.48 1si0A1 ASN 92 HA -0.09 0.27 0.72 -0.75 4.76 4.90 1si0A1 ASN 92 HB2 -0.06 0.00 0.00 -0.04 2.88 2.79 1si0A1 ASN 92 HB3 -0.08 0.00 0.01 -0.04 2.79 2.68 1si0A1 ASN 92 HD21 -0.02 0.05 0.00 -0.04 7.03 7.03 1si0A1 ASN 92 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.60 1si0A1 ASP 93 H -0.34 0.38 -0.41 -0.55 8.40 7.49 1si0A1 ASP 93 HA -0.35 0.13 0.31 -0.75 4.63 3.96 1si0A1 ASP 93 HB2 -0.03 0.12 -0.39 -0.04 2.71 2.38 1si0A1 ASP 93 HB3 0.10 0.07 0.17 -0.04 2.70 2.99 1si0A1 GLN 94 H -0.34 -0.08 -0.24 -0.55 8.47 7.26 1si0A1 GLN 94 HA -0.00 0.40 0.87 -0.75 4.36 4.86 1si0A1 GLN 94 HB2 0.02 -0.11 -0.08 -0.04 2.15 1.95 1si0A1 GLN 94 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.99 1si0A1 GLN 94 HG2 -0.00 0.03 -0.43 -0.04 2.40 1.96 1si0A1 GLN 94 HG3 -0.04 0.13 -0.21 -0.04 2.39 2.24 1si0A1 GLN 94 HE21 0.01 0.08 -0.14 -0.04 6.97 6.88 1si0A1 GLN 94 HE22 0.01 -0.07 -0.48 -0.04 7.69 7.11 1si0A1 TRP 95 H -0.83 0.05 0.11 -0.55 7.97 6.75 1si0A1 TRP 95 HA -0.10 0.33 0.67 -0.75 4.62 4.76 1si0A1 TRP 95 HB2 -0.08 -0.03 0.04 -0.04 3.23 3.12 1si0A1 TRP 95 HB3 -0.09 0.09 -0.08 -0.04 3.23 3.11 1si0A1 TRP 95 HD1 -0.10 0.05 -0.19 -0.04 7.22 6.94 1si0A1 TRP 95 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.02 1si0A1 TRP 95 HE3 -0.06 0.07 -0.55 -0.04 7.59 7.01 1si0A1 TRP 95 HZ2 -0.05 -0.02 -0.17 -0.04 7.44 7.16 1si0A1 TRP 95 HZ3 0.04 0.18 -0.38 -0.04 7.13 6.92 1si0A1 TRP 95 HH2 0.00 0.12 -0.27 -0.04 7.19 6.99 1si0A1 PHE 96 H 0.41 0.46 0.31 -0.55 8.34 8.96 1si0A1 PHE 96 HA 0.03 0.12 1.03 -0.75 4.62 5.05 1si0A1 PHE 96 HB2 0.08 -0.05 0.01 -0.04 3.15 3.15 1si0A1 PHE 96 HB3 0.04 0.17 -0.04 -0.04 3.06 3.19 1si0A1 PHE 96 HD2 -0.01 0.07 -0.13 -0.04 7.28 7.17 1si0A1 PHE 96 HE2 -0.06 0.06 -0.10 -0.04 7.38 7.24 1si0A1 PHE 96 HZ -0.07 0.26 0.08 -0.04 7.32 7.55 1si0A1 GLY 97 H 0.34 0.76 0.42 -0.55 8.43 9.40 1si0A1 GLY 97 HA2 0.19 -0.00 0.89 -0.51 4.01 4.58 1si0A1 GLY 97 HA3 0.25 0.06 0.42 -0.51 4.01 4.23 1si0A1 LEU 98 H -0.03 0.54 0.38 -0.55 8.37 8.72 1si0A1 LEU 98 HA -0.04 0.23 0.89 -0.75 4.35 4.68 1si0A1 LEU 98 HB2 -0.19 -0.09 -0.08 -0.04 1.64 1.25 1si0A1 LEU 98 HB3 -0.22 0.05 -0.06 -0.04 1.64 1.37 1si0A1 LEU 98 HG 0.08 -0.01 -0.38 -0.04 1.64 1.28 1si0A1 LEU 98 HD13 0.11 -0.02 -0.19 -0.04 0.93 0.79 1si0A1 LEU 98 HD23 0.08 0.05 -0.27 -0.04 0.89 0.71 1si0A1 THR 99 H -0.22 0.20 0.35 -0.55 8.28 8.07 1si0A1 THR 99 HA -0.25 0.23 0.62 -0.75 4.39 4.23 1si0A1 THR 99 HB -0.22 0.18 0.08 -0.04 4.32 4.32 1si0A1 THR 99 HG23 -0.80 -0.00 -0.20 -0.04 1.22 0.18 1si0A1 THR 100 H -0.12 0.74 0.25 -0.55 8.28 8.61 1si0A1 THR 100 HA -0.09 0.20 1.05 -0.75 4.39 4.80 1si0A1 THR 100 HB -0.01 0.00 0.18 -0.04 4.32 4.46 1si0A1 THR 100 HG23 -0.52 -0.01 -0.12 -0.04 1.22 0.53 1si0A1 ARG 101 H 0.07 0.63 0.40 -0.55 8.46 9.02 1si0A1 ARG 101 HA 0.39 0.13 0.80 -0.75 4.34 4.90 1si0A1 ARG 101 HB2 0.33 -0.10 0.09 -0.04 1.90 2.18 1si0A1 ARG 101 HB3 0.16 0.07 -0.08 -0.04 1.80 1.92 1si0A1 ARG 101 HG2 0.06 -0.05 -0.12 -0.04 1.67 1.52 1si0A1 ARG 101 HG3 0.10 -0.04 -0.15 -0.04 1.67 1.54 1si0A1 ARG 101 HD2 -0.02 0.01 -0.41 -0.04 3.22 2.75 1si0A1 ARG 101 HD3 0.01 0.00 -0.58 -0.04 3.22 2.62 1si0A1 ALA 102 H 0.33 0.10 0.26 -0.55 8.40 8.55 1si0A1 ALA 102 HA 0.15 0.41 1.10 -0.75 4.34 5.24 1si0A1 ALA 102 HB3 0.18 0.03 0.02 -0.04 1.41 1.60 1si0A1 ARG 103 H 0.17 0.61 0.21 -0.55 8.46 8.90 1si0A1 ARG 103 HA 0.01 0.05 0.87 -0.75 4.34 4.52 1si0A1 ARG 103 HB2 0.19 -0.08 -0.01 -0.04 1.90 1.96 1si0A1 ARG 103 HB3 0.16 0.00 0.19 -0.04 1.80 2.11 1si0A1 ARG 103 HG2 0.03 0.07 -0.11 -0.04 1.67 1.62 1si0A1 ARG 103 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.45 1si0A1 ARG 103 HD2 0.04 -0.11 -0.15 -0.04 3.22 2.97 1si0A1 ARG 103 HD3 -0.10 0.09 -0.11 -0.04 3.22 3.06 1si0A1 VAL 104 H -0.16 0.60 0.31 -0.55 8.24 8.44 1si0A1 VAL 104 HA -0.19 0.15 0.73 -0.75 4.13 4.06 1si0A1 VAL 104 HB -0.82 0.32 0.15 -0.04 2.12 1.73 1si0A1 VAL 104 HG13 -0.48 -0.02 -0.18 -0.04 0.97 0.25 1si0A1 VAL 104 HG23 -0.99 -0.00 -0.21 -0.04 0.95 -0.29 1si0A1 ILE 105 H -0.44 0.60 0.32 -0.55 8.25 8.18 1si0A1 ILE 105 HA -0.15 0.32 1.13 -0.75 4.18 4.73 1si0A1 ILE 105 HB -0.25 -0.04 0.11 -0.04 1.89 1.67 1si0A1 ILE 105 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 1si0A1 ILE 105 HG13 -0.15 -0.10 -0.18 -0.04 1.21 0.74 1si0A1 ILE 105 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.75 1si0A1 ILE 105 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1si0A1 TYR 106 H -0.10 0.38 0.17 -0.55 8.29 8.19 1si0A1 TYR 106 HA -0.27 0.37 0.97 -0.75 4.56 4.88 1si0A1 TYR 106 HB2 -0.08 -0.09 -0.02 -0.04 3.06 2.82 1si0A1 TYR 106 HB3 -0.11 0.08 -0.08 -0.04 2.98 2.82 1si0A1 TYR 106 HD2 -0.24 0.08 -0.31 -0.04 7.15 6.64 1si0A1 TYR 106 HE2 -0.41 -0.08 -0.21 -0.04 6.85 6.10 1si0A1 THR 107 H -0.11 0.48 0.34 -0.55 8.28 8.44 1si0A1 THR 107 HA -0.29 0.38 1.10 -0.75 4.39 4.82 1si0A1 THR 107 HB -0.39 0.06 0.11 -0.04 4.32 4.06 1si0A1 THR 107 HG23 -0.36 -0.02 -0.18 -0.04 1.22 0.63 1si0A1 SER 108 H -0.29 0.58 0.30 -0.55 8.46 8.51 1si0A1 SER 108 HA -0.08 0.23 0.70 -0.75 4.49 4.58 1si0A1 SER 108 HB2 -0.11 0.20 0.25 -0.04 3.95 4.25 1si0A1 SER 108 HB3 -0.16 -0.01 0.23 -0.04 3.93 3.94 1si0A1 LYS 109 H -0.03 0.78 0.29 -0.55 8.42 8.90 1si0A1 LYS 109 HA -0.04 0.01 0.37 -0.75 4.32 3.90 1si0A1 LYS 109 HB2 0.01 0.08 -0.23 -0.04 1.87 1.70 1si0A1 LYS 109 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1si0A1 LYS 109 HG2 -0.00 -0.03 -0.26 -0.04 1.46 1.13 1si0A1 LYS 109 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 1si0A1 LYS 109 HD2 0.03 0.13 0.02 -0.04 1.69 1.84 1si0A1 LYS 109 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1si0A1 LYS 109 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1si0A1 LYS 109 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1si0A1 ASP 110 H -0.03 0.15 -0.06 -0.55 8.40 7.91 1si0A1 ASP 110 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1si0A1 ASP 110 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 1si0A1 ASP 110 HB3 -0.01 0.02 0.00 -0.04 2.70 2.67 1si0A1 ARG 111 H -0.06 -0.01 -0.21 -0.55 8.46 7.63 1si0A1 ARG 111 HA -0.02 0.21 0.60 -0.75 4.34 4.37 1si0A1 ARG 111 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 1si0A1 ARG 111 HB3 -0.02 0.04 0.08 -0.04 1.80 1.87 1si0A1 ARG 111 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.53 1si0A1 ARG 111 HG3 -0.03 -0.12 -0.07 -0.04 1.67 1.41 1si0A1 ARG 111 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 1si0A1 ARG 111 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1si0A1 VAL 112 H -0.09 0.19 -0.13 -0.55 8.24 7.66 1si0A1 VAL 112 HA -0.05 0.16 0.87 -0.75 4.13 4.36 1si0A1 VAL 112 HB -0.28 0.08 0.13 -0.04 2.12 2.00 1si0A1 VAL 112 HG13 -0.22 0.00 -0.21 -0.04 0.97 0.50 1si0A1 VAL 112 HG23 -0.48 -0.02 -0.11 -0.04 0.95 0.30 1si0A1 GLY 113 H -0.09 0.39 0.13 -0.55 8.43 8.31 1si0A1 GLY 113 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 1si0A1 GLY 113 HA3 -0.04 0.08 0.68 -0.51 4.01 4.22 1si0A1 LYS 114 H -0.04 0.08 0.10 -0.55 8.42 8.00 1si0A1 LYS 114 HA -0.12 0.04 0.50 -0.75 4.32 3.98 1si0A1 LYS 114 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.84 1si0A1 LYS 114 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 1si0A1 LYS 114 HG2 -0.05 0.17 -0.03 -0.04 1.46 1.52 1si0A1 LYS 114 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.35 1si0A1 LYS 114 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1si0A1 LYS 114 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1si0A1 LYS 114 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1si0A1 LYS 114 HE3 -0.00 -0.01 0.06 -0.04 2.99 3.00 1si0A1 LEU 115 H -0.18 0.05 0.07 -0.55 8.37 7.76 1si0A1 LEU 115 HA -0.18 0.15 0.43 -0.75 4.35 3.99 1si0A1 LEU 115 HB2 -0.23 -0.08 -0.02 -0.04 1.64 1.27 1si0A1 LEU 115 HB3 -0.40 0.01 -0.02 -0.04 1.64 1.18 1si0A1 LEU 115 HG -0.37 0.03 -0.04 -0.04 1.64 1.23 1si0A1 LEU 115 HD13 -0.61 -0.04 -0.13 -0.04 0.93 0.11 1si0A1 LEU 115 HD23 -0.87 0.02 -0.09 -0.04 0.89 -0.09 1si0A1 PRO 116 HA 0.03 0.07 0.49 -0.51 4.44 4.52 1si0A1 PRO 116 HB2 0.08 0.11 0.01 -0.04 2.28 2.44 1si0A1 PRO 116 HB3 0.07 0.05 0.10 -0.04 2.02 2.19 1si0A1 PRO 116 HG2 0.24 -0.07 -0.04 -0.04 2.03 2.12 1si0A1 PRO 116 HG3 0.17 0.05 0.03 -0.04 2.03 2.24 1si0A1 PRO 116 HD2 0.04 0.01 0.17 -0.04 3.68 3.85 1si0A1 PRO 116 HD3 0.05 0.25 0.16 -0.04 3.65 4.07 1si0A1 ALA 117 H 0.04 0.11 0.15 -0.55 8.40 8.16 1si0A1 ALA 117 HA 0.06 0.04 0.55 -0.75 4.34 4.24 1si0A1 ALA 117 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1si0A1 GLY 118 H 0.06 0.15 0.11 -0.55 8.43 8.19 1si0A1 GLY 118 HA2 0.02 0.13 0.16 -0.51 4.01 3.81 1si0A1 GLY 118 HA3 0.03 0.16 0.63 -0.51 4.01 4.32 1si0A1 PHE 119 H 0.18 0.48 -0.25 -0.55 8.34 8.19 1si0A1 PHE 119 HA -0.02 0.02 0.36 -0.75 4.62 4.23 1si0A1 PHE 119 HB2 -0.02 0.25 0.03 -0.04 3.15 3.38 1si0A1 PHE 119 HB3 -0.07 -0.07 -0.03 -0.04 3.06 2.85 1si0A1 PHE 119 HD2 -0.06 -0.04 -0.20 -0.04 7.28 6.94 1si0A1 PHE 119 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.19 1si0A1 PHE 119 HZ -0.59 0.06 -0.18 -0.04 7.32 6.58 1si0A1 ASP 120 H -0.52 0.20 0.23 -0.55 8.40 7.76 1si0A1 ASP 120 HA -0.14 0.15 0.89 -0.75 4.63 4.78 1si0A1 ASP 120 HB2 -0.05 0.07 -0.02 -0.04 2.71 2.68 1si0A1 ASP 120 HB3 -0.14 0.01 0.09 -0.04 2.70 2.63 1si0A1 TYR 121 H -0.25 0.20 0.14 -0.55 8.29 7.83 1si0A1 TYR 121 HA 0.10 0.15 0.44 -0.75 4.56 4.50 1si0A1 TYR 121 HB2 -0.13 -0.04 0.07 -0.04 3.06 2.92 1si0A1 TYR 121 HB3 -0.01 0.06 0.00 -0.04 2.98 2.99 1si0A1 TYR 121 HD2 0.08 -0.01 0.04 -0.04 7.15 7.23 1si0A1 TYR 121 HE2 0.07 0.15 0.06 -0.04 6.85 7.09 1si0A1 LEU 122 H -0.07 0.04 -0.23 -0.55 8.37 7.57 1si0A1 LEU 122 HA -0.19 0.09 0.26 -0.75 4.35 3.76 1si0A1 LEU 122 HB2 -0.17 -0.05 0.00 -0.04 1.64 1.38 1si0A1 LEU 122 HB3 -0.14 0.08 -0.04 -0.04 1.64 1.49 1si0A1 LEU 122 HG -0.37 -0.09 0.01 -0.04 1.64 1.15 1si0A1 LEU 122 HD13 -0.78 0.01 -0.02 -0.04 0.93 0.10 1si0A1 LEU 122 HD23 -0.47 0.02 -0.03 -0.04 0.89 0.36 1si0A1 ASP 123 H -0.23 0.26 -0.43 -0.55 8.40 7.46 1si0A1 ASP 123 HA -0.10 0.05 0.39 -0.75 4.63 4.22 1si0A1 ASP 123 HB2 -1.34 0.17 0.11 -0.04 2.71 1.61 1si0A1 ASP 123 HB3 -0.56 0.05 0.05 -0.04 2.70 2.20 1si0A1 LEU 124 H 0.09 0.43 -0.31 -0.55 8.37 8.04 1si0A1 LEU 124 HA -0.06 0.08 0.34 -0.75 4.35 3.96 1si0A1 LEU 124 HB2 0.31 0.09 0.02 -0.04 1.64 2.01 1si0A1 LEU 124 HB3 0.10 0.01 0.01 -0.04 1.64 1.73 1si0A1 LEU 124 HG 0.21 -0.03 0.01 -0.04 1.64 1.78 1si0A1 LEU 124 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.04 1si0A1 LEU 124 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 1si0A1 ALA 125 H 0.20 0.33 -0.49 -0.55 8.40 7.90 1si0A1 ALA 125 HA 0.01 0.22 0.36 -0.75 4.34 4.18 1si0A1 ALA 125 HB3 0.05 -0.01 0.07 -0.04 1.41 1.47 1si0A1 LYS 126 H 0.15 0.43 -0.25 -0.55 8.42 8.19 1si0A1 LYS 126 HA -0.01 0.07 0.42 -0.75 4.32 4.04 1si0A1 LYS 126 HB2 0.00 0.13 0.13 -0.04 1.87 2.09 1si0A1 LYS 126 HB3 -0.11 -0.10 0.08 -0.04 1.79 1.62 1si0A1 LYS 126 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1si0A1 LYS 126 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1si0A1 LYS 126 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.72 1si0A1 LYS 126 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 1si0A1 LYS 126 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1si0A1 LYS 126 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.80 1si0A1 PRO 127 HA -0.05 0.16 0.33 -0.51 4.44 4.38 1si0A1 PRO 127 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.20 1si0A1 PRO 127 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1si0A1 PRO 127 HG2 -0.08 -0.00 0.08 -0.04 2.03 1.99 1si0A1 PRO 127 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 1si0A1 PRO 127 HD2 -0.07 0.03 0.22 -0.04 3.68 3.83 1si0A1 PRO 127 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 1si0A1 GLU 128 H -0.25 0.05 -0.30 -0.55 8.60 7.55 1si0A1 GLU 128 HA -0.16 0.09 0.43 -0.75 4.29 3.89 1si0A1 GLU 128 HB2 -0.31 0.05 0.07 -0.04 2.09 1.86 1si0A1 GLU 128 HB3 -0.23 -0.05 0.07 -0.04 1.99 1.74 1si0A1 GLU 128 HG2 -0.60 0.00 -0.08 -0.04 2.34 1.62 1si0A1 GLU 128 HG3 -1.76 0.09 -0.19 -0.04 2.34 0.44 1si0A1 TYR 129 H -0.22 0.44 -0.46 -0.55 8.29 7.49 1si0A1 TYR 129 HA 0.00 0.19 0.78 -0.75 4.56 4.78 1si0A1 TYR 129 HB2 -0.10 0.19 -0.00 -0.04 3.06 3.11 1si0A1 TYR 129 HB3 -0.19 -0.08 0.08 -0.04 2.98 2.74 1si0A1 TYR 129 HD2 -0.07 0.11 -0.06 -0.04 7.15 7.10 1si0A1 TYR 129 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1si0A1 LYS 130 H -0.00 0.37 -0.25 -0.55 8.42 7.98 1si0A1 LYS 130 HA 0.03 0.01 0.44 -0.75 4.32 4.05 1si0A1 LYS 130 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1si0A1 LYS 130 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 1si0A1 LYS 130 HG2 0.00 0.01 -0.15 -0.04 1.46 1.28 1si0A1 LYS 130 HG3 -0.01 0.17 0.09 -0.04 1.46 1.67 1si0A1 LYS 130 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1si0A1 LYS 130 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1si0A1 LYS 130 HE2 -0.04 0.09 0.03 -0.04 2.99 3.04 1si0A1 LYS 130 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.85 1si0A1 GLY 131 H 0.05 0.20 0.19 -0.55 8.43 8.33 1si0A1 GLY 131 HA2 0.07 0.10 0.19 -0.51 4.01 3.86 1si0A1 GLY 131 HA3 0.05 0.01 0.46 -0.51 4.01 4.02 1si0A1 LYS 132 H 0.11 0.54 -0.05 -0.55 8.42 8.47 1si0A1 LYS 132 HA 0.11 0.22 0.92 -0.75 4.32 4.82 1si0A1 LYS 132 HB2 0.26 0.15 0.03 -0.04 1.87 2.26 1si0A1 LYS 132 HB3 0.33 -0.24 0.17 -0.04 1.79 2.01 1si0A1 LYS 132 HG2 0.13 -0.00 -0.14 -0.04 1.46 1.40 1si0A1 LYS 132 HG3 0.13 0.27 -0.34 -0.04 1.46 1.48 1si0A1 LYS 132 HD2 0.36 -0.03 0.01 -0.04 1.69 1.99 1si0A1 LYS 132 HD3 0.25 -0.08 -0.01 -0.04 1.68 1.79 1si0A1 LYS 132 HE2 0.10 0.13 -0.01 -0.04 2.99 3.16 1si0A1 LYS 132 HE3 0.14 -0.05 0.03 -0.04 2.99 3.08 1si0A1 VAL 133 H 0.09 0.49 0.17 -0.55 8.24 8.44 1si0A1 VAL 133 HA 0.15 0.23 1.12 -0.75 4.13 4.87 1si0A1 VAL 133 HB 0.07 0.06 -0.10 -0.04 2.12 2.12 1si0A1 VAL 133 HG13 0.12 -0.05 -0.23 -0.04 0.97 0.77 1si0A1 VAL 133 HG23 0.03 0.06 -0.07 -0.04 0.95 0.93 1si0A1 CYS 134 H 0.09 0.75 0.42 -0.55 8.50 9.21 1si0A1 CYS 134 HA 0.02 0.16 0.97 -0.75 4.58 4.98 1si0A1 CYS 134 HB2 0.03 -0.00 0.14 -0.04 2.97 3.09 1si0A1 CYS 134 HB3 -0.00 -0.07 -0.07 -0.04 2.97 2.79 1si0A1 VAL 135 H 0.07 0.39 0.14 -0.55 8.24 8.28 1si0A1 VAL 135 HA 0.13 0.02 0.77 -0.75 4.13 4.29 1si0A1 VAL 135 HB 0.34 0.08 -0.01 -0.04 2.12 2.49 1si0A1 VAL 135 HG13 0.22 0.05 -0.06 -0.04 0.97 1.14 1si0A1 VAL 135 HG23 0.22 -0.01 -0.30 -0.04 0.95 0.83 1si0A1 ARG 136 H 0.10 0.06 0.03 -0.55 8.46 8.10 1si0A1 ARG 136 HA 0.06 0.13 0.46 -0.75 4.34 4.23 1si0A1 ARG 136 HB2 0.05 0.14 0.12 -0.04 1.90 2.18 1si0A1 ARG 136 HB3 0.06 -0.01 -0.10 -0.04 1.80 1.71 1si0A1 ARG 136 HG2 0.09 0.00 -0.09 -0.04 1.67 1.63 1si0A1 ARG 136 HG3 0.07 0.12 -0.26 -0.04 1.67 1.55 1si0A1 ARG 136 HD2 0.11 -0.05 -0.05 -0.04 3.22 3.20 1si0A1 ARG 136 HD3 0.14 -0.11 -0.04 -0.04 3.22 3.16 1si0A1 SER 137 H 0.07 0.13 0.02 -0.55 8.46 8.13 1si0A1 SER 137 HA 0.17 0.15 0.31 -0.75 4.49 4.37 1si0A1 SER 137 HB2 0.06 0.16 0.08 -0.04 3.95 4.22 1si0A1 SER 137 HB3 0.05 -0.09 0.08 -0.04 3.93 3.93 1si0A1 GLY 138 H 0.34 0.22 0.10 -0.55 8.43 8.54 1si0A1 GLY 138 HA2 -0.10 0.13 0.41 -0.51 4.01 3.93 1si0A1 GLY 138 HA3 -0.25 0.09 0.28 -0.51 4.01 3.62 1si0A1 LYS 139 H 0.06 0.02 -0.40 -0.55 8.42 7.55 1si0A1 LYS 139 HA -0.02 0.17 0.60 -0.75 4.32 4.32 1si0A1 LYS 139 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.81 1si0A1 LYS 139 HB3 0.02 -0.01 0.05 -0.04 1.79 1.82 1si0A1 LYS 139 HG2 0.02 0.06 -0.09 -0.04 1.46 1.41 1si0A1 LYS 139 HG3 0.06 -0.06 -0.10 -0.04 1.46 1.32 1si0A1 LYS 139 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1si0A1 LYS 139 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 1si0A1 LYS 139 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 1si0A1 LYS 139 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1si0A1 ASN 140 H 0.01 0.43 -0.39 -0.55 8.53 8.04 1si0A1 ASN 140 HA -0.02 0.06 0.53 -0.75 4.76 4.58 1si0A1 ASN 140 HB2 0.01 0.04 0.08 -0.04 2.88 2.96 1si0A1 ASN 140 HB3 0.00 0.24 0.05 -0.04 2.79 3.04 1si0A1 ASN 140 HD21 -0.26 -0.01 0.06 -0.04 7.03 6.77 1si0A1 ASN 140 HD22 -0.06 0.10 0.08 -0.04 7.74 7.82 1si0A1 SER 141 H -0.09 0.18 0.18 -0.55 8.46 8.18 1si0A1 SER 141 HA 0.13 0.13 0.14 -0.75 4.49 4.14 1si0A1 SER 141 HB2 0.04 -0.08 0.04 -0.04 3.95 3.91 1si0A1 SER 141 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 1si0A1 TYR 142 H -0.16 0.08 -0.23 -0.55 8.29 7.44 1si0A1 TYR 142 HA 0.04 0.06 0.44 -0.75 4.56 4.35 1si0A1 TYR 142 HB2 0.03 -0.00 -0.01 -0.04 3.06 3.03 1si0A1 TYR 142 HB3 0.05 0.06 -0.07 -0.04 2.98 2.99 1si0A1 TYR 142 HD2 0.12 -0.01 -0.01 -0.04 7.15 7.22 1si0A1 TYR 142 HE2 0.25 0.14 0.05 -0.04 6.85 7.25 1si0A1 ASN 143 H -0.04 0.15 -0.27 -0.55 8.53 7.83 1si0A1 ASN 143 HA -0.51 0.07 0.54 -0.75 4.76 4.10 1si0A1 ASN 143 HB2 -0.19 0.15 0.04 -0.04 2.88 2.83 1si0A1 ASN 143 HB3 -0.65 0.06 -0.03 -0.04 2.79 2.12 1si0A1 ASN 143 HD21 0.08 -0.07 -0.18 -0.04 7.03 6.82 1si0A1 ASN 143 HD22 0.01 0.36 -0.23 -0.04 7.74 7.84 1si0A1 VAL 144 H -0.21 0.48 -0.17 -0.55 8.24 7.79 1si0A1 VAL 144 HA -0.24 0.11 0.24 -0.75 4.13 3.49 1si0A1 VAL 144 HB -0.37 -0.08 -0.00 -0.04 2.12 1.62 1si0A1 VAL 144 HG13 -0.92 -0.04 -0.11 -0.04 0.97 -0.14 1si0A1 VAL 144 HG23 -0.17 0.08 -0.13 -0.04 0.95 0.69 1si0A1 SER 145 H -0.02 0.59 -0.22 -0.55 8.46 8.26 1si0A1 SER 145 HA 0.09 0.02 0.39 -0.75 4.49 4.24 1si0A1 SER 145 HB2 0.15 0.16 0.14 -0.04 3.95 4.36 1si0A1 SER 145 HB3 0.18 -0.01 0.02 -0.04 3.93 4.07 1si0A1 LEU 146 H -0.38 0.42 -0.27 -0.55 8.37 7.59 1si0A1 LEU 146 HA -1.15 0.00 0.54 -0.75 4.35 2.98 1si0A1 LEU 146 HB2 -0.69 -0.01 0.13 -0.04 1.64 1.03 1si0A1 LEU 146 HB3 -0.68 0.17 0.22 -0.04 1.64 1.30 1si0A1 LEU 146 HG -0.31 0.00 -0.28 -0.04 1.64 1.01 1si0A1 LEU 146 HD13 -0.99 -0.02 0.07 -0.04 0.93 -0.05 1si0A1 LEU 146 HD23 -0.27 0.00 -0.03 -0.04 0.89 0.56 1si0A1 PHE 147 H -0.56 0.65 -0.10 -0.55 8.34 7.78 1si0A1 PHE 147 HA -0.09 0.02 0.38 -0.75 4.62 4.18 1si0A1 PHE 147 HB2 -0.13 0.06 0.08 -0.04 3.15 3.12 1si0A1 PHE 147 HB3 -0.04 -0.04 0.03 -0.04 3.06 2.97 1si0A1 PHE 147 HD2 -0.08 -0.06 -0.12 -0.04 7.28 6.99 1si0A1 PHE 147 HE2 -0.14 0.02 -0.05 -0.04 7.38 7.16 1si0A1 PHE 147 HZ -0.33 0.02 -0.05 -0.04 7.32 6.92 1si0A1 ALA 148 H -0.05 0.52 -0.26 -0.55 8.40 8.06 1si0A1 ALA 148 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1si0A1 ALA 148 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1si0A1 ALA 149 H -0.07 0.52 -0.13 -0.55 8.40 8.17 1si0A1 ALA 149 HA -0.19 0.02 0.50 -0.75 4.34 3.92 1si0A1 ALA 149 HB3 -0.01 0.03 0.13 -0.04 1.41 1.53 1si0A1 MET 150 H -0.06 0.47 -0.23 -0.55 8.47 8.10 1si0A1 MET 150 HA -0.07 -0.01 0.43 -0.75 4.52 4.11 1si0A1 MET 150 HB2 0.08 0.16 0.15 -0.04 2.15 2.50 1si0A1 MET 150 HB3 0.19 -0.05 0.01 -0.04 2.03 2.14 1si0A1 MET 150 HG2 0.13 -0.08 -0.00 -0.04 2.63 2.64 1si0A1 MET 150 HG3 -0.06 0.21 0.05 -0.04 2.56 2.71 1si0A1 MET 150 HE3 -0.87 -0.01 -0.11 -0.04 2.10 1.08 1si0A1 ILE 151 H -0.03 0.51 -0.21 -0.55 8.25 7.98 1si0A1 ILE 151 HA 0.02 0.04 0.31 -0.75 4.18 3.78 1si0A1 ILE 151 HB -0.03 0.20 0.16 -0.04 1.89 2.17 1si0A1 ILE 151 HG12 0.02 -0.08 -0.12 -0.04 1.49 1.27 1si0A1 ILE 151 HG13 0.03 0.19 0.01 -0.04 1.21 1.39 1si0A1 ILE 151 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 1si0A1 ILE 151 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 1si0A1 GLU 152 H -0.19 0.43 -0.20 -0.55 8.60 8.09 1si0A1 GLU 152 HA -0.13 -0.00 0.40 -0.75 4.29 3.81 1si0A1 GLU 152 HB2 -0.19 0.07 0.13 -0.04 2.09 2.05 1si0A1 GLU 152 HB3 -0.51 0.13 0.13 -0.04 1.99 1.70 1si0A1 GLU 152 HG2 -0.20 -0.10 -0.03 -0.04 2.34 1.96 1si0A1 GLU 152 HG3 -0.18 0.03 -0.08 -0.04 2.34 2.07 1si0A1 HIS 153 H -0.49 0.36 -0.22 -0.55 8.41 7.52 1si0A1 HIS 153 HA -0.41 0.08 0.50 -0.75 4.63 4.05 1si0A1 HIS 153 HB2 -1.38 0.04 0.10 -0.04 3.26 1.98 1si0A1 HIS 153 HB3 -1.38 -0.06 -0.01 -0.04 3.20 1.71 1si0A1 HIS 153 HD2 -0.33 -0.06 -0.16 -0.04 6.97 6.38 1si0A1 HIS 153 HE1 -0.15 -0.09 -0.02 -0.04 7.75 7.45 1si0A1 TYR 154 H -0.14 0.48 -0.01 -0.55 8.29 8.06 1si0A1 TYR 154 HA 0.04 0.19 0.91 -0.75 4.56 4.95 1si0A1 TYR 154 HB2 0.01 0.07 -0.05 -0.04 3.06 3.04 1si0A1 TYR 154 HB3 0.02 -0.09 0.04 -0.04 2.98 2.92 1si0A1 TYR 154 HD2 0.02 0.06 -0.07 -0.04 7.15 7.13 1si0A1 TYR 154 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.82 1si0A1 GLY 155 H 0.02 0.48 0.09 -0.55 8.43 8.47 1si0A1 GLY 155 HA2 0.02 0.13 0.42 -0.51 4.01 4.08 1si0A1 GLY 155 HA3 0.05 0.08 0.66 -0.51 4.01 4.29 1si0A1 ILE 156 H 0.02 0.19 0.18 -0.55 8.25 8.10 1si0A1 ILE 156 HA 0.02 0.09 0.31 -0.75 4.18 3.85 1si0A1 ILE 156 HB 0.01 0.03 0.13 -0.04 1.89 2.01 1si0A1 ILE 156 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1si0A1 ILE 156 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 1si0A1 ILE 156 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1si0A1 ILE 156 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 1si0A1 GLU 157 H 0.03 0.11 -0.03 -0.55 8.60 8.16 1si0A1 GLU 157 HA 0.02 0.11 0.44 -0.75 4.29 4.11 1si0A1 GLU 157 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1si0A1 GLU 157 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 1si0A1 GLU 157 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1si0A1 GLU 157 HG3 0.01 -0.09 0.06 -0.04 2.34 2.29 1si0A1 LYS 158 H 0.05 0.19 -0.20 -0.55 8.42 7.92 1si0A1 LYS 158 HA 0.03 0.08 0.44 -0.75 4.32 4.12 1si0A1 LYS 158 HB2 0.09 0.22 0.01 -0.04 1.87 2.15 1si0A1 LYS 158 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 1si0A1 LYS 158 HG2 0.04 -0.09 0.02 -0.04 1.46 1.39 1si0A1 LYS 158 HG3 0.04 0.08 0.05 -0.04 1.46 1.59 1si0A1 LYS 158 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1si0A1 LYS 158 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1si0A1 LYS 158 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1si0A1 LYS 158 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1si0A1 THR 159 H 0.08 0.41 -0.35 -0.55 8.28 7.87 1si0A1 THR 159 HA 0.14 0.04 0.48 -0.75 4.39 4.29 1si0A1 THR 159 HB 0.05 0.04 0.03 -0.04 4.32 4.40 1si0A1 THR 159 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 1si0A1 LYS 160 H 0.03 0.55 -0.15 -0.55 8.42 8.29 1si0A1 LYS 160 HA -0.03 0.01 0.46 -0.75 4.32 4.00 1si0A1 LYS 160 HB2 -0.00 0.02 0.15 -0.04 1.87 2.00 1si0A1 LYS 160 HB3 0.00 0.10 0.16 -0.04 1.79 2.01 1si0A1 LYS 160 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1si0A1 LYS 160 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1si0A1 LYS 160 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 1si0A1 LYS 160 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1si0A1 LYS 160 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.90 1si0A1 LYS 160 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1si0A1 ALA 161 H 0.03 0.49 -0.16 -0.55 8.40 8.21 1si0A1 ALA 161 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1si0A1 ALA 161 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1si0A1 PHE 162 H 0.14 0.49 -0.26 -0.55 8.34 8.16 1si0A1 PHE 162 HA -0.04 0.04 0.46 -0.75 4.62 4.33 1si0A1 PHE 162 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.12 1si0A1 PHE 162 HB3 -0.06 0.12 0.20 -0.04 3.06 3.28 1si0A1 PHE 162 HD2 -0.10 0.06 -0.03 -0.04 7.28 7.18 1si0A1 PHE 162 HE2 0.03 0.06 -0.13 -0.04 7.38 7.30 1si0A1 PHE 162 HZ 0.18 -0.00 -0.15 -0.04 7.32 7.31 1si0A1 LEU 163 H -0.07 0.55 -0.15 -0.55 8.37 8.16 1si0A1 LEU 163 HA -0.54 -0.02 0.39 -0.75 4.35 3.42 1si0A1 LEU 163 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 1si0A1 LEU 163 HB3 -0.16 -0.04 -0.02 -0.04 1.64 1.39 1si0A1 LEU 163 HG -0.26 0.12 0.02 -0.04 1.64 1.49 1si0A1 LEU 163 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.41 1si0A1 LEU 163 HD23 -1.51 -0.03 -0.04 -0.04 0.89 -0.73 1si0A1 GLU 164 H -0.08 0.52 -0.18 -0.55 8.60 8.32 1si0A1 GLU 164 HA -0.05 0.06 0.52 -0.75 4.29 4.07 1si0A1 GLU 164 HB2 -0.04 0.10 0.18 -0.04 2.09 2.29 1si0A1 GLU 164 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.91 1si0A1 GLU 164 HG2 -0.03 0.01 0.04 -0.04 2.34 2.33 1si0A1 GLU 164 HG3 -0.03 0.08 0.06 -0.04 2.34 2.40 1si0A1 GLY 165 H -0.11 0.50 -0.10 -0.55 8.43 8.18 1si0A1 GLY 165 HA2 -0.06 0.03 0.46 -0.51 4.01 3.92 1si0A1 GLY 165 HA3 -0.07 0.08 0.37 -0.51 4.01 3.88 1si0A1 LEU 166 H -0.33 0.61 -0.07 -0.55 8.37 8.05 1si0A1 LEU 166 HA -0.09 0.15 0.35 -0.75 4.35 4.01 1si0A1 LEU 166 HB2 -0.76 -0.03 -0.03 -0.04 1.64 0.79 1si0A1 LEU 166 HB3 -0.24 0.02 0.10 -0.04 1.64 1.48 1si0A1 LEU 166 HG 0.23 0.03 -0.28 -0.04 1.64 1.58 1si0A1 LEU 166 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.85 1si0A1 LEU 166 HD23 0.08 -0.05 -0.11 -0.04 0.89 0.77 1si0A1 LYS 167 H -0.07 0.57 -0.15 -0.55 8.42 8.20 1si0A1 LYS 167 HA -0.46 -0.01 0.43 -0.75 4.32 3.52 1si0A1 LYS 167 HB2 -0.23 -0.08 0.16 -0.04 1.87 1.68 1si0A1 LYS 167 HB3 -0.12 0.10 0.19 -0.04 1.79 1.92 1si0A1 LYS 167 HG2 -0.19 -0.01 -0.14 -0.04 1.46 1.08 1si0A1 LYS 167 HG3 -0.44 0.07 0.11 -0.04 1.46 1.16 1si0A1 LYS 167 HD2 -0.08 -0.05 -0.14 -0.04 1.69 1.38 1si0A1 LYS 167 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.49 1si0A1 LYS 167 HE2 -0.11 -0.11 0.03 -0.04 2.99 2.77 1si0A1 LYS 167 HE3 -0.10 0.12 0.07 -0.04 2.99 3.03 1si0A1 ALA 168 H -0.09 0.44 -0.25 -0.55 8.40 7.96 1si0A1 ALA 168 HA -0.09 0.00 0.39 -0.75 4.34 3.89 1si0A1 ALA 168 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 1si0A1 ASN 169 H -0.04 0.36 -0.54 -0.55 8.53 7.76 1si0A1 ASN 169 HA 0.02 -0.08 0.77 -0.75 4.76 4.72 1si0A1 ASN 169 HB2 0.02 0.13 0.12 -0.04 2.88 3.10 1si0A1 ASN 169 HB3 0.06 -0.05 0.05 -0.04 2.79 2.81 1si0A1 ASN 169 HD21 0.05 0.17 -0.60 -0.04 7.03 6.61 1si0A1 ASN 169 HD22 0.09 0.45 -0.06 -0.04 7.74 8.18 1si0A1 LEU 170 H -0.00 0.45 -0.22 -0.55 8.37 8.05 1si0A1 LEU 170 HA 0.04 0.17 0.54 -0.75 4.35 4.34 1si0A1 LEU 170 HB2 0.13 0.07 0.11 -0.04 1.64 1.91 1si0A1 LEU 170 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1si0A1 LEU 170 HG -0.15 0.18 0.18 -0.04 1.64 1.81 1si0A1 LEU 170 HD13 -0.45 -0.02 0.07 -0.04 0.93 0.49 1si0A1 LEU 170 HD23 0.05 -0.08 -0.10 -0.04 0.89 0.72 1si0A1 ALA 171 H 0.03 0.53 0.29 -0.55 8.40 8.69 1si0A1 ALA 171 HA 0.09 0.12 0.60 -0.75 4.34 4.39 1si0A1 ALA 171 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 1si0A1 ARG 172 H -0.15 0.20 -0.03 -0.55 8.46 7.93 1si0A1 ARG 172 HA -0.91 0.11 0.46 -0.75 4.34 3.26 1si0A1 ARG 172 HB2 -0.34 -0.07 0.08 -0.04 1.90 1.53 1si0A1 ARG 172 HB3 -0.20 0.12 -0.19 -0.04 1.80 1.49 1si0A1 ARG 172 HG2 -0.15 -0.09 -0.13 -0.04 1.67 1.26 1si0A1 ARG 172 HG3 -0.22 0.20 -0.40 -0.04 1.67 1.21 1si0A1 ARG 172 HD2 -0.14 -0.02 -0.08 -0.04 3.22 2.94 1si0A1 ARG 172 HD3 -0.12 0.01 -0.12 -0.04 3.22 2.95 1si0A1 LYS 173 H -1.17 0.08 0.08 -0.55 8.42 6.85 1si0A1 LYS 173 HA -0.35 0.15 0.42 -0.75 4.32 3.79 1si0A1 LYS 173 HB2 -0.25 -0.03 0.14 -0.04 1.87 1.69 1si0A1 LYS 173 HB3 -0.24 -0.08 0.09 -0.04 1.79 1.52 1si0A1 LYS 173 HG2 -0.06 0.10 -0.14 -0.04 1.46 1.33 1si0A1 LYS 173 HG3 -0.00 0.20 0.10 -0.04 1.46 1.72 1si0A1 LYS 173 HD2 0.06 -0.12 0.10 -0.04 1.69 1.69 1si0A1 LYS 173 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1si0A1 LYS 173 HE2 0.03 0.21 0.13 -0.04 2.99 3.31 1si0A1 LYS 173 HE3 0.02 -0.08 0.06 -0.04 2.99 2.95 1si0A1 PRO 174 HA -0.02 0.15 0.51 -0.51 4.44 4.57 1si0A1 PRO 174 HB2 0.08 -0.17 0.07 -0.04 2.28 2.22 1si0A1 PRO 174 HB3 0.14 -0.02 -0.41 -0.04 2.02 1.69 1si0A1 PRO 174 HG2 0.05 -0.06 -0.00 -0.04 2.03 1.97 1si0A1 PRO 174 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 1si0A1 PRO 174 HD2 -0.03 0.09 0.21 -0.04 3.68 3.90 1si0A1 PRO 174 HD3 -0.11 0.28 0.24 -0.04 3.65 4.01 1si0A1 GLN 175 H -0.02 0.31 0.23 -0.55 8.47 8.44 1si0A1 GLN 175 HA -0.01 -0.01 0.64 -0.75 4.36 4.22 1si0A1 GLN 175 HB2 -0.04 -0.12 0.05 -0.04 2.15 2.00 1si0A1 GLN 175 HB3 -0.06 0.17 -0.20 -0.04 2.02 1.90 1si0A1 GLN 175 HG2 -0.09 0.12 -0.01 -0.04 2.40 2.38 1si0A1 GLN 175 HG3 -0.07 -0.11 -0.19 -0.04 2.39 1.98 1si0A1 GLN 175 HE21 -0.14 -0.07 -0.02 -0.04 6.97 6.69 1si0A1 GLN 175 HE22 -0.18 0.54 -0.04 -0.04 7.69 7.97 1si0A1 GLY 176 H -0.01 0.09 0.15 -0.55 8.43 8.12 1si0A1 GLY 176 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 1si0A1 GLY 176 HA3 -0.02 0.14 0.55 -0.51 4.01 4.17 1si0A1 GLY 177 H -0.00 0.05 0.15 -0.55 8.43 8.08 1si0A1 GLY 177 HA2 0.02 0.22 0.80 -0.51 4.01 4.53 1si0A1 GLY 177 HA3 -0.02 -0.03 0.41 -0.51 4.01 3.86 1si0A1 ASP 178 H -0.11 0.13 0.19 -0.55 8.40 8.06 1si0A1 ASP 178 HA 0.02 0.24 0.43 -0.75 4.63 4.56 1si0A1 ASP 178 HB2 -0.50 -0.05 0.21 -0.04 2.71 2.34 1si0A1 ASP 178 HB3 0.02 0.10 0.07 -0.04 2.70 2.84 1si0A1 ARG 179 H -0.21 0.03 -0.06 -0.55 8.46 7.68 1si0A1 ARG 179 HA 0.03 0.16 0.38 -0.75 4.34 4.16 1si0A1 ARG 179 HB2 0.08 -0.07 0.06 -0.04 1.90 1.93 1si0A1 ARG 179 HB3 0.31 0.11 -0.01 -0.04 1.80 2.16 1si0A1 ARG 179 HG2 0.09 0.00 -0.01 -0.04 1.67 1.71 1si0A1 ARG 179 HG3 -0.26 0.00 0.05 -0.04 1.67 1.41 1si0A1 ARG 179 HD2 0.05 0.00 -0.04 -0.04 3.22 3.18 1si0A1 ARG 179 HD3 0.28 0.03 -0.01 -0.04 3.22 3.48 1si0A1 ASP 180 H 0.00 -0.04 -0.33 -0.55 8.40 7.49 1si0A1 ASP 180 HA -0.21 0.08 0.32 -0.75 4.63 4.06 1si0A1 ASP 180 HB2 -0.04 0.00 0.09 -0.04 2.71 2.72 1si0A1 ASP 180 HB3 -0.10 0.00 0.01 -0.04 2.70 2.57 1si0A1 GLN 181 H -0.04 0.29 -0.42 -0.55 8.47 7.75 1si0A1 GLN 181 HA -0.08 0.11 0.42 -0.75 4.36 4.06 1si0A1 GLN 181 HB2 0.02 0.07 -0.05 -0.04 2.15 2.14 1si0A1 GLN 181 HB3 0.01 0.05 -0.05 -0.04 2.02 1.98 1si0A1 GLN 181 HG2 0.01 0.08 0.05 -0.04 2.40 2.49 1si0A1 GLN 181 HG3 0.05 -0.04 -0.10 -0.04 2.39 2.27 1si0A1 GLN 181 HE21 -0.01 0.60 -0.07 -0.04 6.97 7.44 1si0A1 GLN 181 HE22 -0.00 0.24 -0.25 -0.04 7.69 7.64 1si0A1 VAL 182 H -0.07 0.26 -0.25 -0.55 8.24 7.63 1si0A1 VAL 182 HA -0.09 0.10 0.46 -0.75 4.13 3.85 1si0A1 VAL 182 HB 0.01 0.05 0.04 -0.04 2.12 2.18 1si0A1 VAL 182 HG13 -0.01 -0.00 -0.27 -0.04 0.97 0.65 1si0A1 VAL 182 HG23 -0.40 0.02 -0.12 -0.04 0.95 0.41 1si0A1 LYS 183 H -0.36 0.38 -0.13 -0.55 8.42 7.76 1si0A1 LYS 183 HA -1.03 0.03 0.49 -0.75 4.32 3.05 1si0A1 LYS 183 HB2 -2.56 -0.06 0.07 -0.04 1.87 -0.72 1si0A1 LYS 183 HB3 -0.81 0.16 0.10 -0.04 1.79 1.20 1si0A1 LYS 183 HG2 -0.73 0.03 -0.16 -0.04 1.46 0.57 1si0A1 LYS 183 HG3 -1.83 -0.01 0.02 -0.04 1.46 -0.40 1si0A1 LYS 183 HD2 -0.98 -0.08 -0.02 -0.04 1.69 0.57 1si0A1 LYS 183 HD3 -0.48 0.02 -0.04 -0.04 1.68 1.13 1si0A1 LYS 183 HE2 -0.23 0.04 -0.04 -0.04 2.99 2.72 1si0A1 LYS 183 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1si0A1 ALA 184 H -0.28 0.36 -0.38 -0.55 8.40 7.56 1si0A1 ALA 184 HA -0.20 0.02 0.35 -0.75 4.34 3.76 1si0A1 ALA 184 HB3 -0.12 0.05 0.03 -0.04 1.41 1.33 1si0A1 ILE 185 H -0.12 0.35 -0.29 -0.55 8.25 7.64 1si0A1 ILE 185 HA -0.07 0.34 0.51 -0.75 4.18 4.20 1si0A1 ILE 185 HB -0.07 0.08 0.03 -0.04 1.89 1.89 1si0A1 ILE 185 HG12 -0.05 0.01 -0.50 -0.04 1.49 0.90 1si0A1 ILE 185 HG13 -0.04 0.11 -0.19 -0.04 1.21 1.05 1si0A1 ILE 185 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.57 1si0A1 ILE 185 HD13 -0.01 -0.05 -0.45 -0.04 0.88 0.33 1si0A1 LYS 186 H -0.13 0.50 -0.14 -0.55 8.42 8.09 1si0A1 LYS 186 HA -0.04 0.02 0.42 -0.75 4.32 3.97 1si0A1 LYS 186 HB2 -0.02 0.03 0.19 -0.04 1.87 2.02 1si0A1 LYS 186 HB3 -0.23 0.09 0.18 -0.04 1.79 1.79 1si0A1 LYS 186 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1si0A1 LYS 186 HG3 0.11 0.05 -0.16 -0.04 1.46 1.42 1si0A1 LYS 186 HD2 -0.08 -0.07 -0.09 -0.04 1.69 1.40 1si0A1 LYS 186 HD3 -0.06 0.06 -0.33 -0.04 1.68 1.32 1si0A1 LYS 186 HE2 0.06 0.03 -0.08 -0.04 2.99 2.95 1si0A1 LYS 186 HE3 0.18 -0.10 -0.14 -0.04 2.99 2.89 1si0A1 GLU 187 H -0.16 0.39 -0.30 -0.55 8.60 7.98 1si0A1 GLU 187 HA -0.07 0.06 0.38 -0.75 4.29 3.90 1si0A1 GLU 187 HB2 -0.14 -0.00 0.08 -0.04 2.09 1.98 1si0A1 GLU 187 HB3 -0.09 -0.04 0.10 -0.04 1.99 1.91 1si0A1 GLU 187 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.14 1si0A1 GLU 187 HG3 -0.24 0.13 0.01 -0.04 2.34 2.19 1si0A1 GLY 188 H -0.07 0.38 -0.44 -0.55 8.43 7.75 1si0A1 GLY 188 HA2 -0.04 0.07 0.29 -0.51 4.01 3.82 1si0A1 GLY 188 HA3 -0.03 0.05 0.56 -0.51 4.01 4.08 1si0A1 ILE 189 H -0.07 0.30 -0.04 -0.55 8.25 7.89 1si0A1 ILE 189 HA -0.03 0.07 0.42 -0.75 4.18 3.89 1si0A1 ILE 189 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 1si0A1 ILE 189 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 1si0A1 ILE 189 HG13 -0.07 0.04 -0.11 -0.04 1.21 1.03 1si0A1 ILE 189 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1si0A1 ILE 189 HD13 -0.11 -0.04 -0.02 -0.04 0.88 0.67 1si0A1 CYS 190 H -0.04 0.23 -0.19 -0.55 8.50 7.95 1si0A1 CYS 190 HA 0.03 0.29 0.65 -0.75 4.58 4.80 1si0A1 CYS 190 HB2 0.06 0.00 -0.13 -0.04 2.97 2.86 1si0A1 CYS 190 HB3 0.02 0.00 -0.38 -0.04 2.97 2.57 1si0A1 ASP 191 H 0.09 0.65 0.33 -0.55 8.40 8.93 1si0A1 ASP 191 HA -0.12 0.11 0.96 -0.75 4.63 4.83 1si0A1 ASP 191 HB2 0.10 0.11 0.11 -0.04 2.71 2.99 1si0A1 ASP 191 HB3 -0.34 -0.08 0.07 -0.04 2.70 2.31 1si0A1 TYR 192 H 0.14 0.42 0.36 -0.55 8.29 8.65 1si0A1 TYR 192 HA -0.06 0.35 1.04 -0.75 4.56 5.13 1si0A1 TYR 192 HB2 -0.03 -0.01 0.09 -0.04 3.06 3.07 1si0A1 TYR 192 HB3 -0.07 -0.04 0.03 -0.04 2.98 2.86 1si0A1 TYR 192 HD2 -0.15 0.05 -0.06 -0.04 7.15 6.94 1si0A1 TYR 192 HE2 -0.18 0.01 -0.08 -0.04 6.85 6.56 1si0A1 SER 193 H 0.09 0.65 0.36 -0.55 8.46 9.01 1si0A1 SER 193 HA 0.12 0.32 0.66 -0.75 4.49 4.83 1si0A1 SER 193 HB2 0.10 0.03 0.13 -0.04 3.95 4.17 1si0A1 SER 193 HB3 0.06 0.05 -0.14 -0.04 3.93 3.86 1si0A1 ILE 194 H 0.13 0.33 0.30 -0.55 8.25 8.46 1si0A1 ILE 194 HA 0.07 0.39 1.05 -0.75 4.18 4.93 1si0A1 ILE 194 HB 0.14 -0.07 0.16 -0.04 1.89 2.07 1si0A1 ILE 194 HG12 0.22 0.07 -0.03 -0.04 1.49 1.71 1si0A1 ILE 194 HG13 0.19 0.02 -0.18 -0.04 1.21 1.20 1si0A1 ILE 194 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 1si0A1 ILE 194 HD13 0.29 -0.01 -0.06 -0.04 0.88 1.07 1si0A1 GLY 195 H 0.01 0.69 0.25 -0.55 8.43 8.83 1si0A1 GLY 195 HA2 0.14 -0.04 0.42 -0.51 4.01 4.02 1si0A1 GLY 195 HA3 0.29 0.07 0.34 -0.51 4.01 4.20 1si0A1 ASN 196 H 0.19 0.02 0.17 -0.55 8.53 8.36 1si0A1 ASN 196 HA -0.07 0.32 0.85 -0.75 4.76 5.11 1si0A1 ASN 196 HB2 -0.43 -0.08 0.13 -0.04 2.88 2.47 1si0A1 ASN 196 HB3 -0.58 -0.04 0.06 -0.04 2.79 2.19 1si0A1 ASN 196 HD21 -1.67 0.01 -0.03 -0.04 7.03 5.31 1si0A1 ASN 196 HD22 -0.42 -0.00 0.00 -0.04 7.74 7.27 1si0A1 SER 197 H -0.02 0.54 0.42 -0.55 8.46 8.85 1si0A1 SER 197 HA -0.14 0.10 0.29 -0.75 4.49 3.99 1si0A1 SER 197 HB2 0.30 0.13 0.05 -0.04 3.95 4.38 1si0A1 SER 197 HB3 0.09 0.07 0.17 -0.04 3.93 4.21 1si0A1 TYR 198 H -0.05 0.01 -0.01 -0.55 8.29 7.70 1si0A1 TYR 198 HA 0.34 0.26 0.38 -0.75 4.56 4.79 1si0A1 TYR 198 HB2 0.03 0.46 -0.02 -0.04 3.06 3.48 1si0A1 TYR 198 HB3 0.03 0.08 -0.13 -0.04 2.98 2.91 1si0A1 TYR 198 HD2 -0.20 0.05 -0.05 -0.04 7.15 6.91 1si0A1 TYR 198 HE2 -0.53 -0.03 -0.03 -0.04 6.85 6.21 1si0A1 TYR 199 H -0.63 0.13 -0.41 -0.55 8.29 6.84 1si0A1 TYR 199 HA 0.14 0.04 0.39 -0.75 4.56 4.38 1si0A1 TYR 199 HB2 -0.05 0.23 -0.01 -0.04 3.06 3.19 1si0A1 TYR 199 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.89 1si0A1 TYR 199 HD2 0.01 0.06 0.06 -0.04 7.15 7.24 1si0A1 TYR 199 HE2 0.19 -0.01 0.04 -0.04 6.85 7.03 1si0A1 TYR 200 H 0.29 0.46 -0.26 -0.55 8.29 8.22 1si0A1 TYR 200 HA -0.02 0.02 0.44 -0.75 4.56 4.24 1si0A1 TYR 200 HB2 0.05 -0.02 0.08 -0.04 3.06 3.12 1si0A1 TYR 200 HB3 -0.01 0.09 0.07 -0.04 2.98 3.09 1si0A1 TYR 200 HD2 -0.04 -0.04 -0.10 -0.04 7.15 6.93 1si0A1 TYR 200 HE2 0.06 0.08 -0.06 -0.04 6.85 6.89 1si0A1 GLY 201 H 0.50 0.28 -0.13 -0.55 8.43 8.53 1si0A1 GLY 201 HA2 -0.09 0.04 0.42 -0.51 4.01 3.87 1si0A1 GLY 201 HA3 -0.24 0.08 0.27 -0.51 4.01 3.61 1si0A1 LYS 202 H 0.26 0.46 -0.12 -0.55 8.42 8.47 1si0A1 LYS 202 HA 0.24 0.10 0.38 -0.75 4.32 4.29 1si0A1 LYS 202 HB2 0.34 -0.01 0.13 -0.04 1.87 2.29 1si0A1 LYS 202 HB3 0.34 -0.08 -0.01 -0.04 1.79 1.99 1si0A1 LYS 202 HG2 0.35 0.26 -0.02 -0.04 1.46 2.01 1si0A1 LYS 202 HG3 0.40 -0.17 -0.03 -0.04 1.46 1.62 1si0A1 LYS 202 HD2 0.31 0.04 -0.06 -0.04 1.69 1.94 1si0A1 LYS 202 HD3 0.18 0.01 0.10 -0.04 1.68 1.93 1si0A1 LYS 202 HE2 0.38 -0.13 -0.04 -0.04 2.99 3.16 1si0A1 LYS 202 HE3 0.33 -0.09 0.02 -0.04 2.99 3.21 1si0A1 MET 203 H 0.06 0.58 -0.24 -0.55 8.47 8.32 1si0A1 MET 203 HA -0.15 -0.07 0.36 -0.75 4.52 3.91 1si0A1 MET 203 HB2 -0.12 0.16 0.15 -0.04 2.15 2.30 1si0A1 MET 203 HB3 -0.16 0.05 -0.06 -0.04 2.03 1.81 1si0A1 MET 203 HG2 -0.11 -0.11 -0.00 -0.04 2.63 2.37 1si0A1 MET 203 HG3 0.06 0.14 0.05 -0.04 2.56 2.76 1si0A1 MET 203 HE3 -0.06 0.05 -0.21 -0.04 2.10 1.85 1si0A1 LEU 204 H -0.15 0.50 -0.15 -0.55 8.37 8.02 1si0A1 LEU 204 HA -0.15 -0.00 0.42 -0.75 4.35 3.87 1si0A1 LEU 204 HB2 -0.13 0.08 0.15 -0.04 1.64 1.70 1si0A1 LEU 204 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.48 1si0A1 LEU 204 HG -0.45 0.07 0.06 -0.04 1.64 1.28 1si0A1 LEU 204 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1si0A1 LEU 204 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 1si0A1 ASP 205 H -0.02 0.38 -0.42 -0.55 8.40 7.79 1si0A1 ASP 205 HA -0.00 0.06 0.50 -0.75 4.63 4.44 1si0A1 ASP 205 HB2 0.10 0.11 0.11 -0.04 2.71 2.99 1si0A1 ASP 205 HB3 0.06 -0.09 0.07 -0.04 2.70 2.70 1si0A1 ASP 206 H -0.09 0.39 -0.43 -0.55 8.40 7.73 1si0A1 ASP 206 HA -0.07 0.07 0.75 -0.75 4.63 4.62 1si0A1 ASP 206 HB2 -0.10 0.21 0.09 -0.04 2.71 2.87 1si0A1 ASP 206 HB3 -0.23 -0.05 0.17 -0.04 2.70 2.54 1si0A1 GLU 207 H -0.08 0.19 0.19 -0.55 8.60 8.35 1si0A1 GLU 207 HA -0.08 0.15 0.37 -0.75 4.29 3.98 1si0A1 GLU 207 HB2 -0.07 -0.05 0.13 -0.04 2.09 2.06 1si0A1 GLU 207 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1si0A1 GLU 207 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 1si0A1 GLU 207 HG3 -0.04 0.04 0.12 -0.04 2.34 2.41 1si0A1 LYS 208 H -0.16 0.04 -0.15 -0.55 8.42 7.59 1si0A1 LYS 208 HA -0.13 0.17 0.51 -0.75 4.32 4.12 1si0A1 GLN 209 H -0.38 0.26 -0.31 -0.55 8.47 7.48 1si0A1 GLN 209 HA -1.64 0.19 0.94 -0.75 4.36 3.09 1si0A1 GLN 209 HB2 -0.56 0.12 0.08 -0.04 2.15 1.75 1si0A1 GLN 209 HB3 -1.07 -0.07 0.12 -0.04 2.02 0.95 1si0A1 GLN 209 HG2 -2.04 0.11 -0.20 -0.04 2.40 0.23 1si0A1 GLN 209 HG3 -0.68 -0.08 -0.21 -0.04 2.39 1.38 1si0A1 GLN 209 HE21 -0.17 -0.07 -0.05 -0.04 6.97 6.63 1si0A1 GLN 209 HE22 -0.32 0.02 -0.07 -0.04 7.69 7.28 1si0A1 LYS 210 H -0.25 0.36 0.00 -0.55 8.42 7.98 1si0A1 LYS 210 HA -0.17 0.04 0.20 -0.75 4.32 3.64 1si0A1 LYS 210 HB2 -0.09 -0.04 0.11 -0.04 1.87 1.81 1si0A1 LYS 210 HB3 -0.12 0.25 0.11 -0.04 1.79 1.99 1si0A1 LYS 210 HG2 -0.11 0.09 0.10 -0.04 1.46 1.51 1si0A1 LYS 210 HG3 -0.06 -0.05 -0.13 -0.04 1.46 1.18 1si0A1 LYS 210 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 1si0A1 LYS 210 HD3 -0.06 0.05 -0.04 -0.04 1.68 1.58 1si0A1 LYS 210 HE2 -0.05 0.03 0.09 -0.04 2.99 3.01 1si0A1 LYS 210 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.90 1si0A1 SER 211 H -0.11 0.14 -0.34 -0.55 8.46 7.61 1si0A1 SER 211 HA 0.03 0.09 0.38 -0.75 4.49 4.24 1si0A1 SER 211 HB2 0.10 0.05 0.01 -0.04 3.95 4.07 1si0A1 SER 211 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 1si0A1 TRP 212 H 0.08 0.21 -0.39 -0.55 7.97 7.32 1si0A1 TRP 212 HA -0.05 0.10 0.42 -0.75 4.62 4.34 1si0A1 TRP 212 HB2 -0.08 0.07 0.05 -0.04 3.23 3.23 1si0A1 TRP 212 HB3 -0.08 -0.05 -0.27 -0.04 3.23 2.79 1si0A1 TRP 212 HD1 -0.04 -0.06 -0.13 -0.04 7.22 6.95 1si0A1 TRP 212 HE1 -0.04 0.06 0.04 -0.04 10.20 10.22 1si0A1 TRP 212 HE3 -0.08 0.03 -0.05 -0.04 7.59 7.45 1si0A1 TRP 212 HZ2 -0.04 0.04 -0.02 -0.04 7.44 7.38 1si0A1 TRP 212 HZ3 -0.07 -0.19 -0.23 -0.04 7.13 6.60 1si0A1 TRP 212 HH2 -0.05 -0.05 -0.06 -0.04 7.19 6.99 1si0A1 ALA 213 H 0.01 0.33 -0.13 -0.55 8.40 8.08 1si0A1 ALA 213 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1si0A1 ALA 213 HB3 -0.49 0.01 0.04 -0.04 1.41 0.92 1si0A1 GLU 214 H -0.00 0.51 -0.20 -0.55 8.60 8.36 1si0A1 GLU 214 HA 0.04 0.05 0.41 -0.75 4.29 4.03 1si0A1 GLU 214 HB2 0.02 0.02 0.10 -0.04 2.09 2.20 1si0A1 GLU 214 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1si0A1 GLU 214 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1si0A1 GLU 214 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1si0A1 ALA 215 H 0.07 0.32 -0.50 -0.55 8.40 7.74 1si0A1 ALA 215 HA 0.03 0.04 0.68 -0.75 4.34 4.34 1si0A1 ALA 215 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1si0A1 ALA 216 H 0.11 0.55 -0.36 -0.55 8.40 8.15 1si0A1 ALA 216 HA 0.00 0.21 1.07 -0.75 4.34 4.87 1si0A1 ALA 216 HB3 0.08 -0.04 -0.08 -0.04 1.41 1.32 1si0A1 ILE 217 H -0.05 0.57 0.30 -0.55 8.25 8.52 1si0A1 ILE 217 HA -0.09 0.16 0.87 -0.75 4.18 4.37 1si0A1 ILE 217 HB -0.13 0.03 -0.06 -0.04 1.89 1.69 1si0A1 ILE 217 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.40 1si0A1 ILE 217 HG13 -0.03 -0.05 -0.44 -0.04 1.21 0.65 1si0A1 ILE 217 HG23 -0.14 -0.01 -0.19 -0.04 0.93 0.55 1si0A1 ILE 217 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.59 1si0A1 ILE 218 H -0.53 0.19 0.12 -0.55 8.25 7.48 1si0A1 ILE 218 HA -0.71 0.06 0.75 -0.75 4.18 3.53 1si0A1 ILE 218 HB -1.43 -0.03 0.04 -0.04 1.89 0.42 1si0A1 ILE 218 HG12 -1.55 0.04 -0.26 -0.04 1.49 -0.32 1si0A1 ILE 218 HG13 -1.20 -0.05 -0.05 -0.04 1.21 -0.12 1si0A1 ILE 218 HG23 -1.07 0.02 0.06 -0.04 0.93 -0.10 1si0A1 ILE 218 HD13 -1.38 -0.02 -0.02 -0.04 0.88 -0.58 1si0A1 ASN 219 H -0.74 0.38 0.24 -0.55 8.53 7.86 1si0A1 ASN 219 HA -0.38 0.20 0.93 -0.75 4.76 4.76 1si0A1 ASN 219 HB2 -0.37 0.07 0.13 -0.04 2.88 2.67 1si0A1 ASN 219 HB3 -0.26 -0.03 -0.06 -0.04 2.79 2.40 1si0A1 ASN 219 HD21 -0.25 0.01 -0.12 -0.04 7.03 6.63 1si0A1 ASN 219 HD22 -0.33 0.38 0.04 -0.04 7.74 7.80 1si0A1 PHE 220 H -0.07 0.28 0.07 -0.55 8.34 8.06 1si0A1 PHE 220 HA -0.31 0.08 0.81 -0.75 4.62 4.44 1si0A1 PHE 220 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 1si0A1 PHE 220 HB3 -0.40 -0.00 -0.00 -0.04 3.06 2.61 1si0A1 PHE 220 HD2 -0.60 0.00 -0.07 -0.04 7.28 6.58 1si0A1 PHE 220 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 1si0A1 PHE 220 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.34 1si0A1 PRO 221 HA -0.04 0.14 0.39 -0.51 4.44 4.42 1si0A1 PRO 221 HB2 -0.23 0.10 0.00 -0.04 2.28 2.10 1si0A1 PRO 221 HB3 -0.39 -0.12 0.11 -0.04 2.02 1.59 1si0A1 PRO 221 HG2 -1.06 0.01 0.10 -0.04 2.03 1.04 1si0A1 PRO 221 HG3 -0.39 0.07 -0.04 -0.04 2.03 1.63 1si0A1 PRO 221 HD2 -0.08 0.04 0.26 -0.04 3.68 3.86 1si0A1 PRO 221 HD3 -0.26 0.28 0.28 -0.04 3.65 3.90 1si0A1 SER 222 H 0.04 0.50 0.17 -0.55 8.46 8.63 1si0A1 SER 222 HA 0.07 0.16 0.86 -0.75 4.49 4.84 1si0A1 SER 222 HB2 0.06 -0.01 0.24 -0.04 3.95 4.20 1si0A1 SER 222 HB3 0.09 0.18 -0.01 -0.04 3.93 4.15 1si0A1 GLY 223 H 0.02 0.09 -0.13 -0.55 8.43 7.86 1si0A1 GLY 223 HA2 -0.01 0.22 0.59 -0.51 4.01 4.30 1si0A1 GLY 223 HA3 0.00 -0.06 0.28 -0.51 4.01 3.73 1si0A1 GLU 224 H -0.07 0.15 0.12 -0.55 8.60 8.26 1si0A1 GLU 224 HA -0.14 0.12 0.32 -0.75 4.29 3.84 1si0A1 GLU 224 HB2 -0.16 0.03 0.14 -0.04 2.09 2.07 1si0A1 GLU 224 HB3 -0.40 -0.07 0.11 -0.04 1.99 1.59 1si0A1 GLU 224 HG2 -0.79 0.01 -0.21 -0.04 2.34 1.31 1si0A1 GLU 224 HG3 -0.23 0.02 0.04 -0.04 2.34 2.13 1si0A1 HIS 225 H -0.08 -0.01 -0.31 -0.55 8.41 7.46 1si0A1 HIS 225 HA -0.10 0.19 0.68 -0.75 4.63 4.65 1si0A1 HIS 225 HB2 -0.19 -0.01 -0.04 -0.04 3.26 2.98 1si0A1 HIS 225 HB3 -0.47 -0.05 0.08 -0.04 3.20 2.71 1si0A1 HIS 225 HD2 -0.10 -0.04 -0.04 -0.04 6.97 6.75 1si0A1 HIS 225 HE1 -0.11 0.05 -0.03 -0.04 7.75 7.61 1si0A1 GLY 226 H 0.05 0.26 -0.52 -0.55 8.43 7.68 1si0A1 GLY 226 HA2 0.11 0.10 0.20 -0.51 4.01 3.90 1si0A1 GLY 226 HA3 0.13 0.06 0.02 -0.51 4.01 3.71 1si0A1 THR 227 H 0.25 0.63 0.36 -0.55 8.28 8.97 1si0A1 THR 227 HA 0.30 0.02 0.70 -0.75 4.39 4.66 1si0A1 THR 227 HB 0.40 0.03 0.13 -0.04 4.32 4.84 1si0A1 THR 227 HG23 0.07 0.02 -0.10 -0.04 1.22 1.17 1si0A1 HIS 228 H 0.53 0.18 0.28 -0.55 8.41 8.86 1si0A1 HIS 228 HA 0.13 0.04 0.60 -0.75 4.63 4.65 1si0A1 HIS 228 HB2 -0.11 0.03 0.20 -0.04 3.26 3.34 1si0A1 HIS 228 HB3 0.01 0.04 0.29 -0.04 3.20 3.50 1si0A1 HIS 228 HD2 -0.02 0.01 0.08 -0.04 6.97 6.99 1si0A1 HIS 228 HE1 -0.01 -0.13 -0.18 -0.04 7.75 7.39 1si0A1 LYS 229 H -0.18 0.20 0.33 -0.55 8.42 8.21 1si0A1 LYS 229 HA -0.03 0.29 1.15 -0.75 4.32 4.98 1si0A1 LYS 229 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1si0A1 LYS 229 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1si0A1 LYS 229 HG2 0.14 0.08 0.01 -0.04 1.46 1.65 1si0A1 LYS 229 HG3 0.10 0.04 0.02 -0.04 1.46 1.58 1si0A1 LYS 229 HD2 0.22 0.03 -0.12 -0.04 1.69 1.78 1si0A1 LYS 229 HD3 0.41 0.01 -0.12 -0.04 1.68 1.94 1si0A1 LYS 229 HE2 0.11 0.03 -0.06 -0.04 2.99 3.03 1si0A1 LYS 229 HE3 0.19 -0.07 -0.25 -0.04 2.99 2.82 1si0A1 ASN 230 H -0.04 0.60 0.41 -0.55 8.53 8.96 1si0A1 ASN 230 HA -0.08 0.08 0.64 -0.75 4.76 4.64 1si0A1 ASN 230 HB2 -0.06 0.05 -0.20 -0.04 2.88 2.63 1si0A1 ASN 230 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 1si0A1 ASN 230 HD21 0.11 -0.23 0.13 -0.04 7.03 7.00 1si0A1 ASN 230 HD22 0.23 0.11 0.03 -0.04 7.74 8.07 1si0A1 ILE 231 H -0.03 -0.02 0.16 -0.55 8.25 7.81 1si0A1 ILE 231 HA -0.06 0.34 1.14 -0.75 4.18 4.84 1si0A1 ILE 231 HB -0.01 0.24 0.06 -0.04 1.89 2.13 1si0A1 ILE 231 HG12 -0.08 -0.08 -0.02 -0.04 1.49 1.28 1si0A1 ILE 231 HG13 -0.08 -0.19 -0.23 -0.04 1.21 0.66 1si0A1 ILE 231 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1si0A1 ILE 231 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.59 1si0A1 SER 232 H -0.11 0.32 0.14 -0.55 8.46 8.27 1si0A1 SER 232 HA -0.01 0.08 0.70 -0.75 4.49 4.51 1si0A1 SER 232 HB2 -0.04 0.14 0.20 -0.04 3.95 4.21 1si0A1 SER 232 HB3 -0.13 -0.03 0.12 -0.04 3.93 3.85 1si0A1 GLY 233 H 0.02 0.36 0.17 -0.55 8.43 8.44 1si0A1 GLY 233 HA2 0.10 0.33 1.08 -0.51 4.01 5.01 1si0A1 GLY 233 HA3 0.06 -0.08 0.16 -0.51 4.01 3.64 1si0A1 VAL 234 H 0.23 0.43 0.35 -0.55 8.24 8.70 1si0A1 VAL 234 HA 0.11 0.31 0.90 -0.75 4.13 4.70 1si0A1 VAL 234 HB 0.10 0.03 -0.21 -0.04 2.12 2.00 1si0A1 VAL 234 HG13 0.19 0.04 -0.11 -0.04 0.97 1.05 1si0A1 VAL 234 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 1si0A1 VAL 235 H 0.10 0.51 0.37 -0.55 8.24 8.68 1si0A1 VAL 235 HA 0.21 0.21 0.80 -0.75 4.13 4.61 1si0A1 VAL 235 HB 0.10 0.00 0.09 -0.04 2.12 2.26 1si0A1 VAL 235 HG13 0.14 -0.06 -0.07 -0.04 0.97 0.94 1si0A1 VAL 235 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.86 1si0A1 ILE 236 H 0.13 0.27 0.16 -0.55 8.25 8.25 1si0A1 ILE 236 HA 0.01 0.26 1.09 -0.75 4.18 4.79 1si0A1 ILE 236 HB 0.05 0.03 0.11 -0.04 1.89 2.05 1si0A1 ILE 236 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 1si0A1 ILE 236 HG13 0.05 -0.10 -0.17 -0.04 1.21 0.95 1si0A1 ILE 236 HG23 -0.00 0.07 -0.06 -0.04 0.93 0.89 1si0A1 ILE 236 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.61 1si0A1 ALA 237 H -0.04 0.47 0.05 -0.55 8.40 8.34 1si0A1 ALA 237 HA -0.03 0.22 0.43 -0.75 4.34 4.21 1si0A1 ALA 237 HB3 -0.08 0.02 -0.11 -0.04 1.41 1.21 1si0A1 LYS 238 H -0.07 0.53 0.00 -0.55 8.42 8.33 1si0A1 LYS 238 HA -0.13 0.04 -0.06 -0.75 4.32 3.41 1si0A1 LYS 238 HB2 -0.14 0.03 -0.24 -0.04 1.87 1.48 1si0A1 LYS 238 HB3 -0.33 -0.04 0.01 -0.04 1.79 1.39 1si0A1 LYS 238 HG2 -0.79 -0.03 -0.19 -0.04 1.46 0.40 1si0A1 LYS 238 HG3 -0.22 -0.02 0.01 -0.04 1.46 1.19 1si0A1 LYS 238 HD2 -0.10 0.27 0.07 -0.04 1.69 1.89 1si0A1 LYS 238 HD3 -0.19 -0.04 0.01 -0.04 1.68 1.41 1si0A1 LYS 238 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1si0A1 LYS 238 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 1si0A1 HIS 239 H -0.05 0.05 -0.34 -0.55 8.41 7.53 1si0A1 HIS 239 HA -0.01 0.18 0.71 -0.75 4.63 4.75 1si0A1 HIS 239 HB2 -0.02 0.04 0.02 -0.04 3.26 3.27 1si0A1 HIS 239 HB3 -0.01 0.11 0.15 -0.04 3.20 3.41 1si0A1 HIS 239 HD2 -0.00 0.06 -0.19 -0.04 6.97 6.79 1si0A1 HIS 239 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 1si0A1 SER 240 H -0.02 0.39 -0.45 -0.55 8.46 7.84 1si0A1 SER 240 HA -0.02 0.29 0.39 -0.75 4.49 4.40 1si0A1 SER 240 HB2 -0.03 0.11 0.18 -0.04 3.95 4.17 1si0A1 SER 240 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 1si0A1 PRO 241 HA 0.02 0.15 0.68 -0.51 4.44 4.78 1si0A1 PRO 241 HB2 0.01 -0.04 0.06 -0.04 2.28 2.26 1si0A1 PRO 241 HB3 0.01 0.12 0.11 -0.04 2.02 2.23 1si0A1 PRO 241 HG2 -0.00 -0.09 -0.01 -0.04 2.03 1.89 1si0A1 PRO 241 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1si0A1 PRO 241 HD2 -0.02 -0.00 -0.16 -0.04 3.68 3.46 1si0A1 PRO 241 HD3 0.00 0.41 -0.01 -0.04 3.65 4.01 1si0A1 ASN 242 H -0.00 0.11 -0.29 -0.55 8.53 7.80 1si0A1 ASN 242 HA 0.01 0.23 0.76 -0.75 4.76 5.00 1si0A1 ASN 242 HB2 0.01 -0.15 0.24 -0.04 2.88 2.94 1si0A1 ASN 242 HB3 0.02 0.05 0.25 -0.04 2.79 3.07 1si0A1 ASN 242 HD21 0.01 0.06 -0.16 -0.04 7.03 6.89 1si0A1 ASN 242 HD22 0.00 -0.13 -0.07 -0.04 7.74 7.50 1si0A1 LYS 243 H 0.01 0.36 -0.15 -0.55 8.42 8.08 1si0A1 LYS 243 HA -0.00 0.04 0.20 -0.75 4.32 3.79 1si0A1 LYS 243 HB2 0.00 0.27 0.05 -0.04 1.87 2.16 1si0A1 LYS 243 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 1si0A1 LYS 243 HG2 -0.00 -0.10 0.02 -0.04 1.46 1.34 1si0A1 LYS 243 HG3 -0.00 0.14 -0.02 -0.04 1.46 1.53 1si0A1 LYS 243 HD2 0.00 -0.06 -0.48 -0.04 1.69 1.11 1si0A1 LYS 243 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 1si0A1 LYS 243 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 1si0A1 LYS 243 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1si0A1 ALA 244 H 0.01 0.18 -0.07 -0.55 8.40 7.97 1si0A1 ALA 244 HA 0.01 0.07 0.46 -0.75 4.34 4.13 1si0A1 ALA 244 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1si0A1 ASN 245 H 0.02 0.15 -0.31 -0.55 8.53 7.85 1si0A1 ASN 245 HA 0.08 0.07 0.43 -0.75 4.76 4.58 1si0A1 ASN 245 HB2 0.04 0.17 0.13 -0.04 2.88 3.18 1si0A1 ASN 245 HB3 0.10 -0.04 -0.15 -0.04 2.79 2.66 1si0A1 ASN 245 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1si0A1 ASN 245 HD22 0.03 0.50 0.11 -0.04 7.74 8.34 1si0A1 ALA 246 H 0.01 0.51 -0.09 -0.55 8.40 8.28 1si0A1 ALA 246 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 1si0A1 ALA 246 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1si0A1 VAL 247 H -0.00 0.66 -0.12 -0.55 8.24 8.23 1si0A1 VAL 247 HA -0.05 -0.02 0.39 -0.75 4.13 3.69 1si0A1 VAL 247 HB -0.01 0.15 0.16 -0.04 2.12 2.39 1si0A1 VAL 247 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.75 1si0A1 VAL 247 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 1si0A1 LYS 248 H 0.04 0.53 -0.21 -0.55 8.42 8.23 1si0A1 LYS 248 HA 0.08 -0.02 0.36 -0.75 4.32 3.99 1si0A1 LYS 248 HB2 0.15 0.12 0.14 -0.04 1.87 2.23 1si0A1 LYS 248 HB3 0.22 -0.02 -0.02 -0.04 1.79 1.93 1si0A1 LYS 248 HG2 0.07 -0.06 0.02 -0.04 1.46 1.44 1si0A1 LYS 248 HG3 0.05 0.08 0.05 -0.04 1.46 1.60 1si0A1 LYS 248 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.59 1si0A1 LYS 248 HD3 0.04 0.02 -0.03 -0.04 1.68 1.68 1si0A1 LYS 248 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1si0A1 LYS 248 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1si0A1 LEU 249 H -0.02 0.46 -0.37 -0.55 8.37 7.90 1si0A1 LEU 249 HA -0.61 0.03 0.40 -0.75 4.35 3.42 1si0A1 LEU 249 HB2 -0.71 0.04 0.01 -0.04 1.64 0.94 1si0A1 LEU 249 HB3 -0.24 0.12 0.12 -0.04 1.64 1.60 1si0A1 LEU 249 HG -0.27 -0.03 -0.33 -0.04 1.64 0.97 1si0A1 LEU 249 HD13 -1.04 -0.01 -0.05 -0.04 0.93 -0.22 1si0A1 LEU 249 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.45 1si0A1 ILE 250 H -0.08 0.57 -0.08 -0.55 8.25 8.11 1si0A1 ILE 250 HA -0.03 0.02 0.31 -0.75 4.18 3.73 1si0A1 ILE 250 HB -0.07 -0.02 -0.05 -0.04 1.89 1.71 1si0A1 ILE 250 HG12 -0.10 0.12 0.09 -0.04 1.49 1.56 1si0A1 ILE 250 HG13 -0.19 0.01 -0.13 -0.04 1.21 0.86 1si0A1 ILE 250 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1si0A1 ILE 250 HD13 -0.26 -0.02 -0.14 -0.04 0.88 0.43 1si0A1 GLU 251 H -0.03 0.71 -0.17 -0.55 8.60 8.56 1si0A1 GLU 251 HA -0.05 -0.02 0.36 -0.75 4.29 3.83 1si0A1 GLU 251 HB2 0.04 0.15 0.09 -0.04 2.09 2.32 1si0A1 GLU 251 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.85 1si0A1 GLU 251 HG2 -0.07 -0.19 -0.04 -0.04 2.34 2.00 1si0A1 GLU 251 HG3 -0.08 0.12 0.01 -0.04 2.34 2.35 1si0A1 TYR 252 H 0.18 0.56 -0.30 -0.55 8.29 8.17 1si0A1 TYR 252 HA 0.06 -0.03 0.39 -0.75 4.56 4.22 1si0A1 TYR 252 HB2 0.25 0.11 0.13 -0.04 3.06 3.51 1si0A1 TYR 252 HB3 0.08 0.14 0.18 -0.04 2.98 3.33 1si0A1 TYR 252 HD2 0.09 0.04 -0.15 -0.04 7.15 7.08 1si0A1 TYR 252 HE2 0.04 0.03 -0.07 -0.04 6.85 6.80 1si0A1 LEU 253 H 0.12 0.58 -0.15 -0.55 8.37 8.38 1si0A1 LEU 253 HA 0.11 -0.04 0.30 -0.75 4.35 3.96 1si0A1 LEU 253 HB2 0.09 0.09 0.04 -0.04 1.64 1.81 1si0A1 LEU 253 HB3 0.24 -0.06 -0.02 -0.04 1.64 1.77 1si0A1 LEU 253 HG 0.05 0.19 -0.02 -0.04 1.64 1.82 1si0A1 LEU 253 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 1si0A1 LEU 253 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.80 1si0A1 SER 254 H 0.02 0.34 -0.55 -0.55 8.46 7.72 1si0A1 SER 254 HA 0.04 0.09 0.60 -0.75 4.49 4.46 1si0A1 SER 254 HB2 0.01 -0.04 0.01 -0.04 3.95 3.88 1si0A1 SER 254 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1si0A1 GLY 255 H -0.09 0.41 -0.35 -0.55 8.43 7.86 1si0A1 GLY 255 HA2 -0.05 0.10 0.34 -0.51 4.01 3.89 1si0A1 GLY 255 HA3 -0.13 -0.00 0.33 -0.51 4.01 3.70 1si0A1 GLU 256 H -0.06 0.16 0.15 -0.55 8.60 8.30 1si0A1 GLU 256 HA -0.03 0.14 0.32 -0.75 4.29 3.96 1si0A1 GLU 256 HB2 -0.03 0.07 0.14 -0.04 2.09 2.22 1si0A1 GLU 256 HB3 -0.05 -0.06 0.14 -0.04 1.99 1.98 1si0A1 GLU 256 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.05 1si0A1 GLU 256 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 1si0A1 LYS 257 H -0.13 0.09 -0.13 -0.55 8.42 7.69 1si0A1 LYS 257 HA -0.06 0.09 0.32 -0.75 4.32 3.92 1si0A1 LYS 257 HB2 -0.08 0.02 0.08 -0.04 1.87 1.85 1si0A1 LYS 257 HB3 -0.23 0.00 0.07 -0.04 1.79 1.59 1si0A1 LYS 257 HG2 -0.05 -0.01 -0.25 -0.04 1.46 1.11 1si0A1 LYS 257 HG3 -0.03 0.00 0.00 -0.04 1.46 1.39 1si0A1 LYS 257 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1si0A1 LYS 257 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1si0A1 LYS 257 HE2 0.10 -0.03 -0.07 -0.04 2.99 2.95 1si0A1 LYS 257 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1si0A1 ALA 258 H -0.28 0.18 -0.16 -0.55 8.40 7.60 1si0A1 ALA 258 HA -0.13 -0.02 0.35 -0.75 4.34 3.78 1si0A1 ALA 258 HB3 -0.19 0.05 0.03 -0.04 1.41 1.26 1si0A1 GLN 259 H -0.03 0.66 -0.23 -0.55 8.47 8.33 1si0A1 GLN 259 HA 0.25 0.01 0.50 -0.75 4.36 4.37 1si0A1 GLN 259 HB2 0.01 0.08 0.04 -0.04 2.15 2.24 1si0A1 GLN 259 HB3 0.04 -0.09 0.03 -0.04 2.02 1.96 1si0A1 GLN 259 HG2 0.05 0.11 -0.18 -0.04 2.40 2.34 1si0A1 GLN 259 HG3 0.02 0.09 -0.11 -0.04 2.39 2.35 1si0A1 GLN 259 HE21 -0.04 0.36 0.26 -0.04 6.97 7.51 1si0A1 GLN 259 HE22 0.16 0.45 0.20 -0.04 7.69 8.46 1si0A1 GLY 260 H -0.02 0.54 -0.21 -0.55 8.43 8.19 1si0A1 GLY 260 HA2 -0.01 0.06 0.51 -0.51 4.01 4.06 1si0A1 GLY 260 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 1si0A1 LEU 261 H -0.07 0.45 -0.15 -0.55 8.37 8.06 1si0A1 LEU 261 HA -0.07 -0.01 0.49 -0.75 4.35 4.01 1si0A1 LEU 261 HB2 -0.20 0.17 0.16 -0.04 1.64 1.72 1si0A1 LEU 261 HB3 -0.13 -0.10 -0.03 -0.04 1.64 1.33 1si0A1 LEU 261 HG -0.06 0.26 0.01 -0.04 1.64 1.81 1si0A1 LEU 261 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1si0A1 LEU 261 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.75 1si0A1 TYR 262 H -0.04 0.69 -0.04 -0.55 8.29 8.34 1si0A1 TYR 262 HA -0.08 -0.04 0.43 -0.75 4.56 4.11 1si0A1 TYR 262 HB2 -0.06 0.21 0.18 -0.04 3.06 3.35 1si0A1 TYR 262 HB3 -0.08 -0.08 -0.10 -0.04 2.98 2.68 1si0A1 TYR 262 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.03 1si0A1 TYR 262 HE2 -0.03 0.08 -0.02 -0.04 6.85 6.85 1si0A1 ALA 263 H 0.04 0.54 -0.24 -0.55 8.40 8.20 1si0A1 ALA 263 HA -0.05 0.24 0.56 -0.75 4.34 4.33 1si0A1 ALA 263 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.50 1si0A1 GLU 264 H -0.08 0.60 -0.02 -0.55 8.60 8.56 1si0A1 GLU 264 HA -0.18 -0.02 0.39 -0.75 4.29 3.72 1si0A1 GLU 264 HB2 -0.08 0.04 0.13 -0.04 2.09 2.15 1si0A1 GLU 264 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 1si0A1 GLU 264 HG2 -0.05 0.16 0.08 -0.04 2.34 2.49 1si0A1 GLU 264 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.23 1si0A1 LEU 265 H -0.12 0.60 0.12 -0.55 8.37 8.42 1si0A1 LEU 265 HA -0.12 0.14 0.76 -0.75 4.35 4.37 1si0A1 LEU 265 HB2 -0.08 0.10 0.07 -0.04 1.64 1.69 1si0A1 LEU 265 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1si0A1 LEU 265 HG -0.07 -0.01 0.08 -0.04 1.64 1.60 1si0A1 LEU 265 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1si0A1 LEU 265 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1si0A1 ASN 266 H -0.12 0.31 -0.07 -0.55 8.53 8.11 1si0A1 ASN 266 HA 0.01 0.16 0.82 -0.75 4.76 4.99 1si0A1 ASN 266 HB2 0.01 0.28 0.23 -0.04 2.88 3.35 1si0A1 ASN 266 HB3 -0.09 -0.14 0.05 -0.04 2.79 2.57 1si0A1 ASN 266 HD21 0.02 0.54 0.16 -0.04 7.03 7.71 1si0A1 ASN 266 HD22 0.05 -0.11 0.05 -0.04 7.74 7.70 1si0A1 HIS 267 H -0.31 0.27 -0.23 -0.55 8.41 7.60 1si0A1 HIS 267 HA -0.08 0.18 0.43 -0.75 4.63 4.41 1si0A1 HIS 267 HB2 0.17 0.20 0.17 -0.04 3.26 3.76 1si0A1 HIS 267 HB3 0.04 -0.11 0.25 -0.04 3.20 3.34 1si0A1 HIS 267 HD2 0.09 0.02 -0.55 -0.04 6.97 6.49 1si0A1 HIS 267 HE1 -0.05 -0.12 0.06 -0.04 7.75 7.59 1si0A1 GLU 268 H -0.04 0.32 -0.13 -0.55 8.60 8.20 1si0A1 GLU 268 HA -0.02 0.02 0.81 -0.75 4.29 4.34 1si0A1 GLU 268 HB2 -0.09 0.05 -0.09 -0.04 2.09 1.92 1si0A1 GLU 268 HB3 -0.13 0.07 0.03 -0.04 1.99 1.92 1si0A1 GLU 268 HG2 -0.44 -0.11 -0.02 -0.04 2.34 1.73 1si0A1 GLU 268 HG3 -0.28 0.07 -0.18 -0.04 2.34 1.91 1si0A1 TYR 269 H 0.09 0.43 0.27 -0.55 8.29 8.52 1si0A1 TYR 269 HA 0.02 0.19 0.80 -0.75 4.56 4.82 1si0A1 TYR 269 HB2 0.00 -0.10 0.14 -0.04 3.06 3.06 1si0A1 TYR 269 HB3 -0.00 0.14 0.00 -0.04 2.98 3.08 1si0A1 TYR 269 HD2 0.12 0.01 -0.06 -0.04 7.15 7.19 1si0A1 TYR 269 HE2 0.30 -0.04 -0.06 -0.04 6.85 7.01 1si0A1 PRO 270 HA -0.06 0.06 0.57 -0.51 4.44 4.50 1si0A1 PRO 270 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1si0A1 PRO 270 HB3 0.03 0.09 0.10 -0.04 2.02 2.21 1si0A1 PRO 270 HG2 0.04 0.19 -0.06 -0.04 2.03 2.16 1si0A1 PRO 270 HG3 0.02 0.08 -0.19 -0.04 2.03 1.90 1si0A1 PRO 270 HD2 0.11 0.05 0.17 -0.04 3.68 3.97 1si0A1 PRO 270 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 1si0A1 VAL 271 H -0.10 0.31 0.16 -0.55 8.24 8.07 1si0A1 VAL 271 HA -0.19 0.10 0.70 -0.75 4.13 3.99 1si0A1 VAL 271 HB 0.03 -0.04 0.01 -0.04 2.12 2.08 1si0A1 VAL 271 HG13 -0.49 -0.03 -0.42 -0.04 0.97 -0.02 1si0A1 VAL 271 HG23 -0.00 0.14 -0.01 -0.04 0.95 1.03 1si0A1 LYS 272 H 0.01 -0.01 -0.02 -0.55 8.42 7.84 1si0A1 LYS 272 HA 0.05 0.30 0.47 -0.75 4.32 4.39 1si0A1 LYS 272 HB2 0.02 0.10 0.13 -0.04 1.87 2.09 1si0A1 LYS 272 HB3 0.02 -0.15 0.07 -0.04 1.79 1.69 1si0A1 LYS 272 HG2 0.01 0.11 -0.18 -0.04 1.46 1.36 1si0A1 LYS 272 HG3 0.02 0.13 0.15 -0.04 1.46 1.72 1si0A1 LYS 272 HD2 -0.00 0.23 0.05 -0.04 1.69 1.92 1si0A1 LYS 272 HD3 -0.00 -0.11 -0.17 -0.04 1.68 1.36 1si0A1 LYS 272 HE2 -0.02 -0.24 0.02 -0.04 2.99 2.71 1si0A1 LYS 272 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1si0A1 GLU 273 H 0.05 0.19 0.24 -0.55 8.60 8.53 1si0A1 GLU 273 HA 0.04 0.03 0.51 -0.75 4.29 4.11 1si0A1 GLU 273 HB2 0.02 0.03 0.16 -0.04 2.09 2.27 1si0A1 GLU 273 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 1si0A1 GLU 273 HG2 0.04 -0.02 0.07 -0.04 2.34 2.38 1si0A1 GLU 273 HG3 0.06 0.11 0.13 -0.04 2.34 2.61 1si0A1 GLY 274 H 0.02 0.15 0.14 -0.55 8.43 8.19 1si0A1 GLY 274 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1si0A1 GLY 274 HA3 0.01 0.13 0.58 -0.51 4.01 4.22 1si0A1 ILE 275 H 0.02 0.43 -0.26 -0.55 8.25 7.88 1si0A1 ILE 275 HA 0.00 0.05 0.76 -0.75 4.18 4.24 1si0A1 ILE 275 HB 0.02 0.08 0.03 -0.04 1.89 1.98 1si0A1 ILE 275 HG12 0.01 0.10 -0.26 -0.04 1.49 1.29 1si0A1 ILE 275 HG13 0.01 -0.06 -0.08 -0.04 1.21 1.03 1si0A1 ILE 275 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1si0A1 ILE 275 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 1si0A1 GLU 276 H 0.00 0.09 0.14 -0.55 8.60 8.29 1si0A1 GLU 276 HA 0.02 0.10 0.49 -0.75 4.29 4.14 1si0A1 GLU 276 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 1si0A1 GLU 276 HB3 -0.00 0.12 0.04 -0.04 1.99 2.11 1si0A1 GLU 276 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1si0A1 GLU 276 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 1si0A1 PRO 277 HA -0.03 0.12 0.64 -0.51 4.44 4.66 1si0A1 PRO 277 HB2 -0.07 -0.03 -0.01 -0.04 2.28 2.13 1si0A1 PRO 277 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1si0A1 PRO 277 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 1si0A1 PRO 277 HG3 0.12 0.05 0.01 -0.04 2.03 2.18 1si0A1 PRO 277 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 1si0A1 PRO 277 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 1si0A1 SER 278 H -0.08 0.18 0.13 -0.55 8.46 8.14 1si0A1 SER 278 HA -0.04 0.14 0.45 -0.75 4.49 4.28 1si0A1 SER 278 HB2 0.05 -0.04 0.19 -0.04 3.95 4.11 1si0A1 SER 278 HB3 -0.07 0.33 0.14 -0.04 3.93 4.29 1si0A1 ALA 279 H -0.02 0.18 0.16 -0.55 8.40 8.18 1si0A1 ALA 279 HA -0.05 0.13 0.43 -0.75 4.34 4.09 1si0A1 ALA 279 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1si0A1 ILE 280 H -0.07 0.08 -0.12 -0.55 8.25 7.59 1si0A1 ILE 280 HA -0.18 0.13 0.39 -0.75 4.18 3.77 1si0A1 ILE 280 HB -0.31 -0.05 0.09 -0.04 1.89 1.57 1si0A1 ILE 280 HG12 -0.06 0.06 0.01 -0.04 1.49 1.46 1si0A1 ILE 280 HG13 -0.06 -0.07 0.02 -0.04 1.21 1.05 1si0A1 ILE 280 HG23 -0.29 0.02 -0.16 -0.04 0.93 0.46 1si0A1 ILE 280 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.72 1si0A1 VAL 281 H -0.39 0.02 -0.29 -0.55 8.24 7.03 1si0A1 VAL 281 HA -2.15 0.06 0.32 -0.75 4.13 1.61 1si0A1 VAL 281 HB -0.30 -0.02 0.08 -0.04 2.12 1.83 1si0A1 VAL 281 HG13 -0.27 0.02 -0.16 -0.04 0.97 0.52 1si0A1 VAL 281 HG23 -0.51 -0.00 0.01 -0.04 0.95 0.41 1si0A1 LYS 282 H -0.20 0.64 -0.20 -0.55 8.42 8.10 1si0A1 LYS 282 HA 0.00 0.01 0.35 -0.75 4.32 3.92 1si0A1 LYS 282 HB2 -0.06 0.00 0.09 -0.04 1.87 1.86 1si0A1 LYS 282 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.68 1si0A1 LYS 282 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.36 1si0A1 LYS 282 HG3 -0.04 0.16 -0.17 -0.04 1.46 1.37 1si0A1 LYS 282 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 1si0A1 LYS 282 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1si0A1 LYS 282 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 1si0A1 LYS 282 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.74 1si0A1 GLY 283 H -0.17 0.41 -0.40 -0.55 8.43 7.71 1si0A1 GLY 283 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 1si0A1 GLY 283 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 1si0A1 TRP 284 H -0.05 0.36 -0.38 -0.55 7.97 7.35 1si0A1 TRP 284 HA 0.17 0.00 0.51 -0.75 4.62 4.55 1si0A1 TRP 284 HB2 0.29 0.20 0.06 -0.04 3.23 3.74 1si0A1 TRP 284 HB3 0.51 -0.09 0.05 -0.04 3.23 3.66 1si0A1 TRP 284 HD1 0.17 0.01 -0.10 -0.04 7.22 7.25 1si0A1 TRP 284 HE1 0.33 -0.05 -0.09 -0.04 10.20 10.34 1si0A1 TRP 284 HE3 0.47 0.07 -0.01 -0.04 7.59 8.07 1si0A1 TRP 284 HZ2 0.25 -0.08 -0.16 -0.04 7.44 7.41 1si0A1 TRP 284 HZ3 0.13 -0.08 -0.08 -0.04 7.13 7.06 1si0A1 TRP 284 HH2 0.15 -0.05 -0.04 -0.04 7.19 7.22 1si0A1 GLY 285 H 0.20 0.38 -0.34 -0.55 8.43 8.12 1si0A1 GLY 285 HA2 0.11 -0.01 0.31 -0.51 4.01 3.91 1si0A1 GLY 285 HA3 0.15 0.08 0.56 -0.51 4.01 4.29 1si0A1 THR 286 H 0.04 0.04 0.15 -0.55 8.28 7.96 1si0A1 THR 286 HA -0.11 0.14 0.66 -0.75 4.39 4.33 1si0A1 THR 286 HB -0.17 -0.03 0.16 -0.04 4.32 4.24 1si0A1 THR 286 HG23 -0.04 0.00 0.01 -0.04 1.22 1.15 1si0A1 PHE 287 H -0.49 0.29 0.20 -0.55 8.34 7.79 1si0A1 PHE 287 HA -0.07 0.10 0.44 -0.75 4.62 4.34 1si0A1 PHE 287 HB2 -0.04 0.00 0.05 -0.04 3.15 3.12 1si0A1 PHE 287 HB3 -0.40 0.22 -0.13 -0.04 3.06 2.71 1si0A1 PHE 287 HD2 -0.48 0.19 -0.45 -0.04 7.28 6.50 1si0A1 PHE 287 HE2 -0.12 0.01 -0.14 -0.04 7.38 7.09 1si0A1 PHE 287 HZ -0.20 -0.07 -0.12 -0.04 7.32 6.88 1si0A1 LYS 288 H 0.19 0.21 0.12 -0.55 8.42 8.39 1si0A1 LYS 288 HA -0.03 0.10 0.69 -0.75 4.32 4.33 1si0A1 LYS 288 HB2 0.11 -0.02 0.19 -0.04 1.87 2.10 1si0A1 LYS 288 HB3 0.05 0.08 -0.04 -0.04 1.79 1.83 1si0A1 LYS 288 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1si0A1 LYS 288 HG3 0.06 -0.02 0.06 -0.04 1.46 1.52 1si0A1 LYS 288 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1si0A1 LYS 288 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1si0A1 LYS 288 HE2 0.05 -0.05 0.07 -0.04 2.99 3.02 1si0A1 LYS 288 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.89 1si0A1 SER 289 H -0.08 0.18 0.17 -0.55 8.46 8.19 1si0A1 SER 289 HA 0.24 0.12 0.81 -0.75 4.49 4.90 1si0A1 SER 289 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.93 1si0A1 SER 289 HB3 0.06 0.10 -0.00 -0.04 3.93 4.04 1si0A1 ASP 290 H 0.18 0.61 0.24 -0.55 8.40 8.89 1si0A1 ASP 290 HA 0.13 0.13 0.47 -0.75 4.63 4.60 1si0A1 ASP 290 HB2 0.22 0.11 -0.12 -0.04 2.71 2.88 1si0A1 ASP 290 HB3 0.14 -0.13 0.12 -0.04 2.70 2.79 1si0A1 THR 291 H 0.10 0.13 0.17 -0.55 8.28 8.14 1si0A1 THR 291 HA 0.04 0.19 0.60 -0.75 4.39 4.47 1si0A1 THR 291 HB 0.03 -0.04 0.12 -0.04 4.32 4.40 1si0A1 THR 291 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1si0A1 ILE 292 H 0.13 0.01 -0.24 -0.55 8.25 7.60 1si0A1 ILE 292 HA 0.04 -0.00 0.37 -0.75 4.18 3.84 1si0A1 ILE 292 HB 0.08 0.02 0.05 -0.04 1.89 2.00 1si0A1 ILE 292 HG12 -0.04 0.10 -0.16 -0.04 1.49 1.35 1si0A1 ILE 292 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 1si0A1 ILE 292 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1si0A1 ILE 292 HD13 -0.28 0.02 -0.09 -0.04 0.88 0.49 1si0A1 LYS 293 H 0.01 0.08 0.18 -0.55 8.42 8.13 1si0A1 LYS 293 HA 0.02 0.20 0.59 -0.75 4.32 4.37 1si0A1 LYS 293 HB2 0.01 0.15 0.16 -0.04 1.87 2.16 1si0A1 LYS 293 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 1si0A1 LYS 293 HG2 0.05 -0.37 -0.04 -0.04 1.46 1.06 1si0A1 LYS 293 HG3 0.03 0.13 0.11 -0.04 1.46 1.69 1si0A1 LYS 293 HD2 0.01 0.11 0.04 -0.04 1.69 1.81 1si0A1 LYS 293 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1si0A1 LYS 293 HE2 0.02 0.07 0.01 -0.04 2.99 3.05 1si0A1 LYS 293 HE3 0.06 -0.11 0.00 -0.04 2.99 2.89 1si0A1 LEU 294 H 0.06 0.29 0.18 -0.55 8.37 8.36 1si0A1 LEU 294 HA -0.00 0.12 0.34 -0.75 4.35 4.05 1si0A1 LEU 294 HB2 0.14 0.03 0.12 -0.04 1.64 1.89 1si0A1 LEU 294 HB3 -0.08 -0.10 -0.00 -0.04 1.64 1.41 1si0A1 LEU 294 HG 0.11 0.12 0.10 -0.04 1.64 1.93 1si0A1 LEU 294 HD13 0.31 0.04 0.01 -0.04 0.93 1.26 1si0A1 LEU 294 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 1si0A1 GLU 295 H 0.06 0.17 -0.18 -0.55 8.60 8.10 1si0A1 GLU 295 HA -0.05 0.02 0.35 -0.75 4.29 3.86 1si0A1 GLU 295 HB2 0.05 0.03 0.02 -0.04 2.09 2.15 1si0A1 GLU 295 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1si0A1 GLU 295 HG2 0.14 0.06 -0.01 -0.04 2.34 2.50 1si0A1 GLU 295 HG3 0.10 -0.04 -0.03 -0.04 2.34 2.33 1si0A1 ASP 296 H -0.00 0.26 -0.43 -0.55 8.40 7.68 1si0A1 ASP 296 HA -0.02 0.09 0.56 -0.75 4.63 4.51 1si0A1 ASP 296 HB2 -0.03 0.10 0.08 -0.04 2.71 2.82 1si0A1 ASP 296 HB3 -0.05 0.04 0.06 -0.04 2.70 2.70 1si0A1 ILE 297 H -0.02 0.37 -0.24 -0.55 8.25 7.81 1si0A1 ILE 297 HA -0.02 0.12 0.51 -0.75 4.18 4.03 1si0A1 ILE 297 HB -0.01 0.11 0.19 -0.04 1.89 2.13 1si0A1 ILE 297 HG12 0.05 -0.02 0.02 -0.04 1.49 1.50 1si0A1 ILE 297 HG13 -0.01 0.09 -0.06 -0.04 1.21 1.19 1si0A1 ILE 297 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 1si0A1 ILE 297 HD13 0.00 -0.02 0.04 -0.04 0.88 0.87 1si0A1 ALA 298 H -0.05 0.41 -0.08 -0.55 8.40 8.14 1si0A1 ALA 298 HA -0.01 -0.08 0.29 -0.75 4.34 3.79 1si0A1 ALA 298 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 1si0A1 LYS 299 H -0.02 0.47 -0.30 -0.55 8.42 8.02 1si0A1 LYS 299 HA -0.00 0.01 0.37 -0.75 4.32 3.95 1si0A1 LYS 299 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 1si0A1 LYS 299 HB3 -0.02 0.14 0.04 -0.04 1.79 1.91 1si0A1 LYS 299 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.21 1si0A1 LYS 299 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1si0A1 LYS 299 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1si0A1 LYS 299 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1si0A1 LYS 299 HE2 -0.03 0.09 0.04 -0.04 2.99 3.05 1si0A1 LYS 299 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1si0A1 ASN 300 H 0.01 0.47 -0.49 -0.55 8.53 7.98 1si0A1 ASN 300 HA 0.01 0.13 0.79 -0.75 4.76 4.93 1si0A1 ASN 300 HB2 -0.02 0.15 0.11 -0.04 2.88 3.09 1si0A1 ASN 300 HB3 -0.01 -0.12 0.20 -0.04 2.79 2.81 1si0A1 ASN 300 HD21 -0.07 -0.07 0.01 -0.04 7.03 6.87 1si0A1 ASN 300 HD22 -0.07 0.19 0.11 -0.04 7.74 7.93 1si0A1 TYR 301 H 0.13 0.55 -0.22 -0.55 8.29 8.20 1si0A1 TYR 301 HA -0.02 0.06 0.26 -0.75 4.56 4.11 1si0A1 TYR 301 HB2 -0.04 0.00 0.11 -0.04 3.06 3.09 1si0A1 TYR 301 HB3 -0.04 0.07 0.10 -0.04 2.98 3.07 1si0A1 TYR 301 HD2 -0.04 0.03 -0.21 -0.04 7.15 6.89 1si0A1 TYR 301 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.75 1si0A1 GLU 302 H 0.13 0.25 -0.14 -0.55 8.60 8.29 1si0A1 GLU 302 HA 0.08 0.04 0.35 -0.75 4.29 4.01 1si0A1 GLU 302 HB2 0.05 0.06 0.07 -0.04 2.09 2.23 1si0A1 GLU 302 HB3 0.04 0.05 -0.00 -0.04 1.99 2.04 1si0A1 GLU 302 HG2 0.11 -0.02 0.01 -0.04 2.34 2.41 1si0A1 GLU 302 HG3 0.06 0.07 0.00 -0.04 2.34 2.43 1si0A1 ALA 303 H 0.02 0.15 -0.28 -0.55 8.40 7.74 1si0A1 ALA 303 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1si0A1 ALA 303 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1si0A1 ALA 304 H -0.04 0.53 -0.18 -0.55 8.40 8.16 1si0A1 ALA 304 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1si0A1 ALA 304 HB3 -0.05 0.01 0.00 -0.04 1.41 1.34 1si0A1 LEU 305 H -0.18 0.62 -0.07 -0.55 8.37 8.19 1si0A1 LEU 305 HA -0.11 0.01 0.41 -0.75 4.35 3.90 1si0A1 LEU 305 HB2 -0.30 -0.01 0.09 -0.04 1.64 1.38 1si0A1 LEU 305 HB3 -0.07 0.12 0.14 -0.04 1.64 1.78 1si0A1 LEU 305 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 1si0A1 LEU 305 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 1si0A1 LEU 305 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1si0A1 LYS 306 H -0.03 0.51 -0.22 -0.55 8.42 8.13 1si0A1 LYS 306 HA -0.00 0.00 0.41 -0.75 4.32 3.97 1si0A1 LYS 306 HB2 -0.00 0.05 0.13 -0.04 1.87 2.01 1si0A1 LYS 306 HB3 -0.01 0.15 0.14 -0.04 1.79 2.04 1si0A1 LYS 306 HG2 -0.00 0.00 -0.10 -0.04 1.46 1.32 1si0A1 LYS 306 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1si0A1 LYS 306 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1si0A1 LYS 306 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1si0A1 LYS 306 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1si0A1 LYS 306 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1si0A1 LEU 307 H -0.03 0.46 -0.20 -0.55 8.37 8.06 1si0A1 LEU 307 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1si0A1 LEU 307 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 1si0A1 LEU 307 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 1si0A1 LEU 307 HG -0.01 0.20 0.05 -0.04 1.64 1.84 1si0A1 LEU 307 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1si0A1 LEU 307 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1si0A1 VAL 308 H -0.04 0.50 -0.17 -0.55 8.24 7.98 1si0A1 VAL 308 HA -0.05 0.04 0.37 -0.75 4.13 3.74 1si0A1 VAL 308 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1si0A1 VAL 308 HG13 0.03 -0.04 -0.32 -0.04 0.97 0.59 1si0A1 VAL 308 HG23 -0.04 0.10 -0.03 -0.04 0.95 0.94 1si0A1 ASP 309 H 0.00 0.52 -0.17 -0.55 8.40 8.20 1si0A1 ASP 309 HA 0.03 -0.04 0.52 -0.75 4.63 4.39 1si0A1 ASP 309 HB2 0.01 -0.04 0.10 -0.04 2.71 2.75 1si0A1 ASP 309 HB3 0.01 0.14 0.16 -0.04 2.70 2.96 1si0A1 GLU 310 H 0.00 0.55 -0.08 -0.55 8.60 8.52 1si0A1 GLU 310 HA 0.01 0.01 0.34 -0.75 4.29 3.89 1si0A1 GLU 310 HB2 -0.00 0.05 0.21 -0.04 2.09 2.30 1si0A1 GLU 310 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 1si0A1 GLU 310 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1si0A1 GLU 310 HG3 0.00 0.09 0.06 -0.04 2.34 2.45 1si0A1 VAL 311 H 0.01 0.49 -0.17 -0.55 8.24 8.02 1si0A1 VAL 311 HA 0.00 0.11 0.54 -0.75 4.13 4.03 1si0A1 VAL 311 HB 0.01 0.03 0.04 -0.04 2.12 2.15 1si0A1 VAL 311 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.93 1si0A1 VAL 311 HG23 0.10 0.00 -0.12 -0.04 0.95 0.88 1si0A1 LYS 312 H 0.04 0.27 -0.63 -0.55 8.42 7.55 1si0A1 LYS 312 HA 0.05 -0.05 0.35 -0.75 4.32 3.92 1si0A1 LYS 312 HB2 0.00 0.19 -0.05 -0.04 1.87 1.97 1si0A1 LYS 312 HB3 0.02 -0.14 0.20 -0.04 1.79 1.82 1si0A1 LYS 312 HG2 0.01 0.18 -0.14 -0.04 1.46 1.47 1si0A1 LYS 312 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 1si0A1 LYS 312 HD2 0.02 -0.11 0.04 -0.04 1.69 1.60 1si0A1 LYS 312 HD3 0.03 0.05 0.13 -0.04 1.68 1.84 1si0A1 LYS 312 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1si0A1 LYS 312 HE3 0.01 -0.11 0.02 -0.04 2.99 2.87 1si0A1 PHE 313 H 0.19 0.40 0.01 -0.55 8.34 8.38 1si0A1 PHE 313 HA -0.02 0.22 0.18 -0.75 4.62 4.25 1si0A1 PHE 313 HB2 -0.04 0.05 0.10 -0.04 3.15 3.22 1si0A1 PHE 313 HB3 0.02 -0.21 0.06 -0.04 3.06 2.89 1si0A1 PHE 313 HD2 -0.04 -0.10 -0.08 -0.04 7.28 7.02 1si0A1 PHE 313 HE2 -0.05 0.05 -0.08 -0.04 7.38 7.26 1si0A1 PHE 313 HZ 0.04 0.01 -0.13 -0.04 7.32 7.20 1si0A1 ASP 314 H 0.15 0.01 -0.24 -0.55 8.40 7.77 1si0A1 ASP 314 HA 0.07 0.17 0.56 -0.75 4.63 4.68 1si0A1 ASP 314 HB2 0.09 -0.00 0.01 -0.04 2.71 2.77 1si0A1 ASP 314 HB3 0.07 0.06 0.10 -0.04 2.70 2.90 1si0A1 ASP 315 H 0.03 0.40 -0.29 -0.55 8.40 7.99 1si0A1 ASP 315 HA 0.05 -0.01 0.71 -0.75 4.63 4.63 1si0A1 ASP 315 HB2 0.01 0.26 0.20 -0.04 2.71 3.14 1si0A1 ASP 315 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1si0A1 PHE 316 H 0.15 0.11 0.08 -0.55 8.34 8.13 1si0A1 PHE 316 HA -0.08 0.31 0.48 -0.75 4.62 4.58 1si0A1 PHE 316 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 1si0A1 PHE 316 HB3 -0.04 -0.04 0.10 -0.04 3.06 3.04 1si0A1 PHE 316 HD2 -0.07 0.03 -0.08 -0.04 7.28 7.11 1si0A1 PHE 316 HE2 -0.05 0.11 -0.15 -0.04 7.38 7.24 1si0A1 PHE 316 HZ -0.04 0.20 -0.27 -0.04 7.32 7.17