============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 1 1.000 52.053 2.016 45.092 -99.200 -91.000 HIS 24 0.900 40.174 10.900 48.153 -99.200 -91.000 PHE 25 1.000 35.093 10.762 42.222 -99.200 -91.000 TYR 35 0.840 43.236 19.711 43.711 -99.200 -91.000 TYR 36 0.840 34.687 19.318 40.984 -99.200 -91.000 PHE 67 1.000 46.190 13.853 41.671 -99.200 -91.000 TYR 68 0.840 38.809 14.217 35.898 -99.200 -91.000 TYR 69 0.840 45.802 20.165 36.901 -99.200 -91.000 TYR 90 0.840 50.482 11.017 38.817 -99.200 -91.000 HIS 104 0.900 34.775 28.955 24.985 -99.200 -91.000 PHE 112 1.000 30.129 33.950 24.923 -99.200 -91.000 PHE 118 1.000 28.213 34.014 15.468 -99.200 -91.000 PHE 135 1.000 39.769 25.027 6.910 -99.200 -91.000 TRP 140 1.040 27.933 23.888 16.108 -99.200 -91.000 TRP6 140 1.020 28.614 24.921 14.088 -99.200 -91.000 PHE 142 1.000 33.084 29.336 21.182 -99.200 -91.000 TYR 144 0.840 37.548 35.599 18.226 -99.200 -91.000 TYR 152 0.840 38.927 23.312 18.985 -99.200 -91.000 PHE 161 1.000 31.728 33.258 10.226 -99.200 -91.000 PHE 162 1.000 34.170 41.778 11.366 -99.200 -91.000 TYR 169 0.840 29.619 38.842 23.869 -99.200 -91.000 TYR 178 0.840 30.871 45.522 13.613 -99.200 -91.000 TYR 181 0.840 30.750 44.548 8.273 -99.200 -91.000 PHE 182 1.000 27.915 50.706 11.336 -99.200 -91.000 HIS 186 0.900 25.849 51.377 7.888 -99.200 -91.000 PHE 194 1.000 20.575 52.953 -17.596 -99.200 -91.000 TYR 213 0.840 20.602 65.174 -13.854 -99.200 -91.000 PHE 219 1.000 24.648 52.499 -20.634 -99.200 -91.000 PHE 220 1.000 25.792 44.202 -16.800 -99.200 -91.000 HIS 241 0.900 28.251 56.305 -19.160 -99.200 -91.000 HIS 246 0.900 20.946 41.124 -20.546 -99.200 -91.000 TRP 248 1.040 24.200 37.089 -31.182 -99.200 -91.000 TRP6 248 1.020 26.230 38.200 -31.712 -99.200 -91.000 HIS 250 0.900 16.712 39.113 -22.867 -99.200 -91.000 TYR 287 0.840 14.405 36.195 -19.915 -99.200 -91.000 PHE 302 1.000 28.851 34.269 -15.226 -99.200 -91.000 TRP 305 1.040 17.976 42.512 -10.491 -99.200 -91.000 TRP6 305 1.020 18.276 40.985 -12.268 -99.200 -91.000 TRP 312 1.040 10.660 44.581 -15.467 -99.200 -91.000 TRP6 312 1.020 8.960 42.930 -15.249 -99.200 -91.000 HIS 326 0.900 8.316 53.630 -1.409 -99.200 -91.000 HIS 337 0.900 14.835 45.997 -18.085 -99.200 -91.000 HIS 340 0.900 10.029 49.750 -24.893 -99.200 -91.000 TYR 353 0.840 14.819 59.910 -3.337 -99.200 -91.000 TYR 359 0.840 21.728 56.231 -2.054 -99.200 -91.000 PHE 361 1.000 23.426 57.973 -9.226 -99.200 -91.000 HIS 375 0.900 35.271 30.400 -13.025 -99.200 -91.000 TYR 378 0.840 30.907 39.195 -7.746 -99.200 -91.000 TYR 379 0.840 22.446 37.338 -6.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1iA1 PHE 46 HA -0.01 0.04 0.24 -0.75 4.62 4.14 2c1iA1 PHE 46 HB2 -0.00 0.06 0.07 -0.04 3.15 3.24 2c1iA1 PHE 46 HB3 -0.00 -0.06 0.08 -0.04 3.06 3.04 2c1iA1 PHE 46 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.18 2c1iA1 PHE 46 HE2 0.00 0.05 -0.01 -0.04 7.38 7.38 2c1iA1 PHE 46 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 2c1iA1 GLU 47 H 0.15 0.25 0.13 -0.55 8.60 8.58 2c1iA1 GLU 47 HA -0.06 0.08 0.41 -0.75 4.29 3.98 2c1iA1 GLU 47 HB2 0.09 0.04 0.17 -0.04 2.09 2.35 2c1iA1 GLU 47 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2c1iA1 GLU 47 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 2c1iA1 GLU 47 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2c1iA1 GLN 48 H -0.02 0.19 -0.16 -0.55 8.47 7.93 2c1iA1 GLN 48 HA -0.05 0.07 0.46 -0.75 4.36 4.08 2c1iA1 GLN 48 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 2c1iA1 GLN 48 HB3 -0.03 0.07 -0.08 -0.04 2.02 1.94 2c1iA1 GLN 48 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 2c1iA1 GLN 48 HG3 -0.02 0.03 -0.00 -0.04 2.39 2.35 2c1iA1 GLN 48 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 2c1iA1 GLN 48 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2c1iA1 LYS 49 H -0.13 0.22 -0.41 -0.55 8.42 7.54 2c1iA1 LYS 49 HA -0.10 0.06 0.45 -0.75 4.32 3.98 2c1iA1 LYS 49 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.81 2c1iA1 LYS 49 HB3 -0.30 0.10 0.06 -0.04 1.79 1.61 2c1iA1 LYS 49 HG2 -0.07 0.08 0.00 -0.04 1.46 1.42 2c1iA1 LYS 49 HG3 -0.12 -0.04 0.01 -0.04 1.46 1.27 2c1iA1 LYS 49 HD2 -0.05 -0.07 -0.01 -0.04 1.69 1.52 2c1iA1 LYS 49 HD3 -0.02 0.04 0.01 -0.04 1.68 1.66 2c1iA1 LYS 49 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.95 2c1iA1 LYS 49 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.89 2c1iA1 ILE 50 H -0.33 0.48 -0.09 -0.55 8.25 7.75 2c1iA1 ILE 50 HA -0.24 0.04 0.42 -0.75 4.18 3.64 2c1iA1 ILE 50 HB -0.21 0.12 0.16 -0.04 1.89 1.92 2c1iA1 ILE 50 HG12 -0.81 0.08 0.03 -0.04 1.49 0.75 2c1iA1 ILE 50 HG13 -0.39 -0.02 -0.02 -0.04 1.21 0.74 2c1iA1 ILE 50 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2c1iA1 ILE 50 HD13 -0.24 -0.00 -0.03 -0.04 0.88 0.57 2c1iA1 GLU 51 H -0.11 0.50 -0.13 -0.55 8.60 8.31 2c1iA1 GLU 51 HA -0.06 0.01 0.42 -0.75 4.29 3.91 2c1iA1 GLU 51 HB2 -0.06 0.07 0.18 -0.04 2.09 2.25 2c1iA1 GLU 51 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.88 2c1iA1 GLU 51 HG2 -0.05 0.12 0.05 -0.04 2.34 2.42 2c1iA1 GLU 51 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2c1iA1 SER 52 H -0.09 0.46 -0.34 -0.55 8.46 7.94 2c1iA1 SER 52 HA -0.06 -0.01 0.35 -0.75 4.49 4.01 2c1iA1 SER 52 HB2 -0.09 0.16 0.18 -0.04 3.95 4.15 2c1iA1 SER 52 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.79 2c1iA1 LEU 53 H -0.14 0.49 -0.16 -0.55 8.37 8.02 2c1iA1 LEU 53 HA -0.17 0.01 0.42 -0.75 4.35 3.85 2c1iA1 LEU 53 HB2 -0.17 0.12 0.14 -0.04 1.64 1.68 2c1iA1 LEU 53 HB3 -0.31 -0.04 -0.02 -0.04 1.64 1.23 2c1iA1 LEU 53 HG -0.24 0.22 0.06 -0.04 1.64 1.63 2c1iA1 LEU 53 HD13 -0.73 -0.01 -0.06 -0.04 0.93 0.08 2c1iA1 LEU 53 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 2c1iA1 LYS 54 H -0.04 0.58 -0.15 -0.55 8.42 8.26 2c1iA1 LYS 54 HA 0.16 0.01 0.40 -0.75 4.32 4.14 2c1iA1 LYS 54 HB2 -0.02 0.12 0.14 -0.04 1.87 2.06 2c1iA1 LYS 54 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 2c1iA1 LYS 54 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 2c1iA1 LYS 54 HG3 0.01 0.13 0.02 -0.04 1.46 1.57 2c1iA1 LYS 54 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2c1iA1 LYS 54 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.46 2c1iA1 LYS 54 HE2 -0.17 0.00 -0.07 -0.04 2.99 2.71 2c1iA1 LYS 54 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 2c1iA1 LYS 55 H -0.05 0.58 -0.16 -0.55 8.42 8.24 2c1iA1 LYS 55 HA -0.03 -0.00 0.38 -0.75 4.32 3.92 2c1iA1 LYS 55 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2c1iA1 LYS 55 HB3 -0.05 0.10 0.17 -0.04 1.79 1.97 2c1iA1 LYS 55 HG2 -0.05 -0.01 -0.24 -0.04 1.46 1.13 2c1iA1 LYS 55 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 2c1iA1 LYS 55 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2c1iA1 LYS 55 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 2c1iA1 LYS 55 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2c1iA1 LYS 55 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2c1iA1 GLU 56 H -0.09 0.65 -0.12 -0.55 8.60 8.50 2c1iA1 GLU 56 HA -0.10 -0.01 0.36 -0.75 4.29 3.78 2c1iA1 GLU 56 HB2 -0.14 0.12 0.16 -0.04 2.09 2.18 2c1iA1 GLU 56 HB3 -0.13 -0.05 -0.01 -0.04 1.99 1.76 2c1iA1 GLU 56 HG2 -0.08 -0.06 0.02 -0.04 2.34 2.18 2c1iA1 GLU 56 HG3 -0.08 0.05 0.08 -0.04 2.34 2.35 2c1iA1 LYS 57 H -0.19 0.55 -0.18 -0.55 8.42 8.04 2c1iA1 LYS 57 HA -0.35 0.02 0.42 -0.75 4.32 3.66 2c1iA1 LYS 57 HB2 -0.18 0.09 0.09 -0.04 1.87 1.82 2c1iA1 LYS 57 HB3 -0.27 -0.04 -0.03 -0.04 1.79 1.41 2c1iA1 LYS 57 HG2 -0.55 0.01 0.00 -0.04 1.46 0.88 2c1iA1 LYS 57 HG3 -1.87 -0.01 -0.05 -0.04 1.46 -0.51 2c1iA1 LYS 57 HD2 -0.62 -0.00 -0.07 -0.04 1.69 0.96 2c1iA1 LYS 57 HD3 -0.54 -0.02 -0.06 -0.04 1.68 1.02 2c1iA1 LYS 57 HE2 -0.64 -0.00 -0.09 -0.04 2.99 2.22 2c1iA1 LYS 57 HE3 -0.24 -0.02 -0.11 -0.04 2.99 2.59 2c1iA1 ASP 58 H -0.02 0.58 -0.13 -0.55 8.40 8.28 2c1iA1 ASP 58 HA 0.03 0.01 0.50 -0.75 4.63 4.42 2c1iA1 ASP 58 HB2 0.01 0.12 0.17 -0.04 2.71 2.97 2c1iA1 ASP 58 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.59 2c1iA1 ASP 59 H -0.08 0.66 -0.12 -0.55 8.40 8.31 2c1iA1 ASP 59 HA -0.06 -0.02 0.42 -0.75 4.63 4.22 2c1iA1 ASP 59 HB2 -0.09 0.15 0.17 -0.04 2.71 2.90 2c1iA1 ASP 59 HB3 -0.07 -0.06 0.00 -0.04 2.70 2.53 2c1iA1 GLN 60 H -0.18 0.48 -0.22 -0.55 8.47 8.00 2c1iA1 GLN 60 HA -0.14 0.02 0.59 -0.75 4.36 4.07 2c1iA1 GLN 60 HB2 -0.33 0.08 0.13 -0.04 2.15 1.98 2c1iA1 GLN 60 HB3 -0.28 -0.07 -0.03 -0.04 2.02 1.60 2c1iA1 GLN 60 HG2 -0.15 -0.07 0.00 -0.04 2.40 2.14 2c1iA1 GLN 60 HG3 -0.15 0.03 0.02 -0.04 2.39 2.24 2c1iA1 GLN 60 HE21 -0.13 -0.05 -0.09 -0.04 6.97 6.66 2c1iA1 GLN 60 HE22 -0.11 -0.03 -0.05 -0.04 7.69 7.46 2c1iA1 LEU 61 H -0.31 0.39 -0.09 -0.55 8.37 7.82 2c1iA1 LEU 61 HA -0.26 0.20 0.83 -0.75 4.35 4.37 2c1iA1 LEU 61 HB2 -1.25 0.12 -0.00 -0.04 1.64 0.47 2c1iA1 LEU 61 HB3 -0.80 -0.06 0.05 -0.04 1.64 0.78 2c1iA1 LEU 61 HG -0.57 -0.09 -0.26 -0.04 1.64 0.68 2c1iA1 LEU 61 HD13 -1.02 -0.02 -0.06 -0.04 0.93 -0.22 2c1iA1 LEU 61 HD23 -0.36 0.02 -0.06 -0.04 0.89 0.45 2c1iA1 SER 62 H -0.11 0.51 0.05 -0.55 8.46 8.37 2c1iA1 SER 62 HA 0.15 0.00 0.25 -0.75 4.49 4.13 2c1iA1 SER 62 HB2 0.06 -0.08 0.09 -0.04 3.95 3.98 2c1iA1 SER 62 HB3 0.04 0.03 0.20 -0.04 3.93 4.16 2c1iA1 GLU 63 H -0.03 0.11 -0.25 -0.55 8.60 7.89 2c1iA1 GLU 63 HA 0.02 -0.01 0.38 -0.75 4.29 3.92 2c1iA1 GLU 63 HB2 -0.02 0.06 0.07 -0.04 2.09 2.15 2c1iA1 GLU 63 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 2c1iA1 GLU 63 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2c1iA1 GLU 63 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2c1iA1 GLY 64 H 0.03 0.12 0.21 -0.55 8.43 8.25 2c1iA1 GLY 64 HA2 0.04 -0.02 0.35 -0.51 4.01 3.86 2c1iA1 GLY 64 HA3 0.03 0.08 0.43 -0.51 4.01 4.05 2c1iA1 ASN 65 H 0.08 0.38 -0.26 -0.55 8.53 8.18 2c1iA1 ASN 65 HA 0.13 0.14 0.83 -0.75 4.76 5.10 2c1iA1 ASN 65 HB2 0.21 0.24 -0.14 -0.04 2.88 3.14 2c1iA1 ASN 65 HB3 0.26 -0.14 -0.19 -0.04 2.79 2.68 2c1iA1 ASN 65 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.86 2c1iA1 ASN 65 HD22 -0.03 0.66 -0.02 -0.04 7.74 8.31 2c1iA1 GLN 66 H 0.16 0.61 0.26 -0.55 8.47 8.95 2c1iA1 GLN 66 HA 0.09 0.17 0.87 -0.75 4.36 4.74 2c1iA1 GLN 66 HB2 0.15 -0.04 0.07 -0.04 2.15 2.30 2c1iA1 GLN 66 HB3 0.11 0.02 -0.03 -0.04 2.02 2.07 2c1iA1 GLN 66 HG2 0.07 0.05 0.06 -0.04 2.40 2.53 2c1iA1 GLN 66 HG3 0.08 -0.01 -0.21 -0.04 2.39 2.21 2c1iA1 GLN 66 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2c1iA1 GLN 66 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 2c1iA1 LYS 67 H 0.02 0.16 0.12 -0.55 8.42 8.17 2c1iA1 LYS 67 HA -0.31 0.29 0.79 -0.75 4.32 4.34 2c1iA1 LYS 67 HB2 -0.19 0.02 -0.04 -0.04 1.87 1.62 2c1iA1 LYS 67 HB3 -0.09 -0.05 0.11 -0.04 1.79 1.72 2c1iA1 LYS 67 HG2 -0.24 -0.00 -0.33 -0.04 1.46 0.85 2c1iA1 LYS 67 HG3 -0.82 0.04 -0.13 -0.04 1.46 0.51 2c1iA1 LYS 67 HD2 -0.22 -0.01 -0.11 -0.04 1.69 1.31 2c1iA1 LYS 67 HD3 -0.11 0.00 -0.10 -0.04 1.68 1.44 2c1iA1 LYS 67 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.83 2c1iA1 LYS 67 HE3 -0.13 -0.01 -0.11 -0.04 2.99 2.70 2c1iA1 GLU 68 H -0.19 0.80 0.45 -0.55 8.60 9.11 2c1iA1 GLU 68 HA 0.10 0.12 0.84 -0.75 4.29 4.61 2c1iA1 GLU 68 HB2 0.30 -0.00 0.03 -0.04 2.09 2.37 2c1iA1 GLU 68 HB3 0.12 -0.06 0.09 -0.04 1.99 2.10 2c1iA1 GLU 68 HG2 0.39 0.03 -0.15 -0.04 2.34 2.57 2c1iA1 GLU 68 HG3 0.18 0.01 0.06 -0.04 2.34 2.56 2c1iA1 HIS 69 H 0.21 0.26 0.21 -0.55 8.41 8.54 2c1iA1 HIS 69 HA -0.12 0.40 1.04 -0.75 4.63 5.20 2c1iA1 HIS 69 HB2 -0.07 0.02 -0.16 -0.04 3.26 3.01 2c1iA1 HIS 69 HB3 -0.00 -0.04 0.07 -0.04 3.20 3.18 2c1iA1 HIS 69 HD2 -0.19 0.25 0.04 -0.04 6.97 7.02 2c1iA1 HIS 69 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.58 2c1iA1 PHE 70 H -0.39 0.67 0.40 -0.55 8.34 8.46 2c1iA1 PHE 70 HA -0.23 0.06 0.62 -0.75 4.62 4.31 2c1iA1 PHE 70 HB2 -0.06 0.06 0.10 -0.04 3.15 3.21 2c1iA1 PHE 70 HB3 -0.05 0.08 -0.09 -0.04 3.06 2.96 2c1iA1 PHE 70 HD2 -0.00 0.05 -0.50 -0.04 7.28 6.79 2c1iA1 PHE 70 HE2 0.03 -0.00 -0.22 -0.04 7.38 7.15 2c1iA1 PHE 70 HZ 0.04 -0.01 -0.17 -0.04 7.32 7.14 2c1iA1 ARG 71 H 0.07 0.16 0.22 -0.55 8.46 8.34 2c1iA1 ARG 71 HA -0.10 0.27 1.12 -0.75 4.34 4.88 2c1iA1 ARG 71 HB2 -0.01 -0.09 0.13 -0.04 1.90 1.89 2c1iA1 ARG 71 HB3 -0.01 0.18 -0.00 -0.04 1.80 1.93 2c1iA1 ARG 71 HG2 -0.08 0.07 0.04 -0.04 1.67 1.66 2c1iA1 ARG 71 HG3 -0.14 -0.14 -0.18 -0.04 1.67 1.17 2c1iA1 ARG 71 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2c1iA1 ARG 71 HD3 -0.02 0.06 -0.06 -0.04 3.22 3.16 2c1iA1 GLN 72 H 0.03 0.61 0.12 -0.55 8.47 8.68 2c1iA1 GLN 72 HA 0.11 0.10 0.67 -0.75 4.36 4.49 2c1iA1 GLN 72 HB2 0.37 -0.00 -0.13 -0.04 2.15 2.35 2c1iA1 GLN 72 HB3 0.16 -0.01 0.06 -0.04 2.02 2.18 2c1iA1 GLN 72 HG2 0.10 0.08 -0.13 -0.04 2.40 2.41 2c1iA1 GLN 72 HG3 0.08 -0.07 -0.11 -0.04 2.39 2.25 2c1iA1 GLN 72 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2c1iA1 GLN 72 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2c1iA1 GLY 73 H 0.04 0.13 0.05 -0.55 8.43 8.10 2c1iA1 GLY 73 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 2c1iA1 GLY 73 HA3 0.03 0.04 0.70 -0.51 4.01 4.27 2c1iA1 GLN 74 H 0.02 0.10 0.10 -0.55 8.47 8.14 2c1iA1 GLN 74 HA 0.01 0.10 0.48 -0.75 4.36 4.20 2c1iA1 GLN 74 HB2 0.01 0.01 -0.46 -0.04 2.15 1.67 2c1iA1 GLN 74 HB3 0.01 -0.05 -0.20 -0.04 2.02 1.74 2c1iA1 GLN 74 HG2 0.01 0.00 -0.06 -0.04 2.40 2.31 2c1iA1 GLN 74 HG3 0.01 -0.05 -0.08 -0.04 2.39 2.23 2c1iA1 GLN 74 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2c1iA1 GLN 74 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2c1iA1 ALA 75 H 0.01 0.29 -0.33 -0.55 8.40 7.82 2c1iA1 ALA 75 HA -0.01 0.17 0.81 -0.75 4.34 4.56 2c1iA1 ALA 75 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2c1iA1 GLU 76 H -0.05 0.63 0.46 -0.55 8.60 9.09 2c1iA1 GLU 76 HA -0.14 0.15 1.01 -0.75 4.29 4.55 2c1iA1 GLU 76 HB2 -0.03 0.01 0.12 -0.04 2.09 2.14 2c1iA1 GLU 76 HB3 -0.07 -0.03 0.27 -0.04 1.99 2.12 2c1iA1 GLU 76 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.07 2c1iA1 GLU 76 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 2c1iA1 VAL 77 H -0.40 0.75 0.38 -0.55 8.24 8.42 2c1iA1 VAL 77 HA -0.30 0.28 1.06 -0.75 4.13 4.42 2c1iA1 VAL 77 HB -1.70 -0.03 -0.00 -0.04 2.12 0.35 2c1iA1 VAL 77 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 2c1iA1 VAL 77 HG23 -0.18 -0.00 -0.27 -0.04 0.95 0.46 2c1iA1 ILE 78 H -0.30 0.77 0.42 -0.55 8.25 8.59 2c1iA1 ILE 78 HA -0.13 0.34 1.03 -0.75 4.18 4.67 2c1iA1 ILE 78 HB -0.46 -0.02 0.16 -0.04 1.89 1.52 2c1iA1 ILE 78 HG12 -0.27 0.03 0.02 -0.04 1.49 1.23 2c1iA1 ILE 78 HG13 -0.22 -0.07 -0.46 -0.04 1.21 0.42 2c1iA1 ILE 78 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.64 2c1iA1 ILE 78 HD13 -0.27 -0.01 -0.08 -0.04 0.88 0.48 2c1iA1 ALA 79 H -0.13 0.61 0.30 -0.55 8.40 8.64 2c1iA1 ALA 79 HA 0.11 0.16 1.07 -0.75 4.34 4.92 2c1iA1 ALA 79 HB3 -0.26 -0.01 -0.03 -0.04 1.41 1.06 2c1iA1 TYR 80 H 0.23 0.75 0.27 -0.55 8.29 8.99 2c1iA1 TYR 80 HA -0.06 0.20 0.82 -0.75 4.56 4.76 2c1iA1 TYR 80 HB2 0.13 -0.03 0.29 -0.04 3.06 3.41 2c1iA1 TYR 80 HB3 0.05 0.06 -0.02 -0.04 2.98 3.03 2c1iA1 TYR 80 HD2 0.09 0.11 -0.14 -0.04 7.15 7.17 2c1iA1 TYR 80 HE2 0.09 -0.03 -0.19 -0.04 6.85 6.68 2c1iA1 TYR 81 H -0.02 0.71 0.28 -0.55 8.29 8.71 2c1iA1 TYR 81 HA 0.10 0.11 0.67 -0.75 4.56 4.68 2c1iA1 TYR 81 HB2 0.05 -0.03 0.11 -0.04 3.06 3.16 2c1iA1 TYR 81 HB3 0.04 -0.01 -0.03 -0.04 2.98 2.94 2c1iA1 TYR 81 HD2 0.03 0.03 -0.10 -0.04 7.15 7.07 2c1iA1 TYR 81 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 2c1iA1 PRO 82 HA 0.12 0.26 0.48 -0.51 4.44 4.79 2c1iA1 PRO 82 HB2 0.07 0.09 -0.06 -0.04 2.28 2.34 2c1iA1 PRO 82 HB3 0.09 0.05 0.04 -0.04 2.02 2.17 2c1iA1 PRO 82 HG2 0.09 -0.09 0.09 -0.04 2.03 2.08 2c1iA1 PRO 82 HG3 0.09 0.01 0.02 -0.04 2.03 2.11 2c1iA1 PRO 82 HD2 0.22 -0.01 0.19 -0.04 3.68 4.04 2c1iA1 PRO 82 HD3 0.18 0.25 0.20 -0.04 3.65 4.23 2c1iA1 LEU 83 H 0.07 0.74 0.33 -0.55 8.37 8.97 2c1iA1 LEU 83 HA 0.06 0.13 0.51 -0.75 4.35 4.29 2c1iA1 LEU 83 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 2c1iA1 LEU 83 HB3 0.04 0.04 -0.37 -0.04 1.64 1.31 2c1iA1 LEU 83 HG 0.08 0.00 -0.36 -0.04 1.64 1.33 2c1iA1 LEU 83 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.69 2c1iA1 LEU 83 HD23 0.05 -0.03 -0.49 -0.04 0.89 0.39 2c1iA1 GLN 84 H 0.03 0.79 0.11 -0.55 8.47 8.86 2c1iA1 GLN 84 HA 0.03 0.12 0.69 -0.75 4.36 4.44 2c1iA1 GLN 84 HB2 0.03 -0.01 -0.08 -0.04 2.15 2.05 2c1iA1 GLN 84 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2c1iA1 GLN 84 HG2 0.02 -0.10 -0.38 -0.04 2.40 1.90 2c1iA1 GLN 84 HG3 0.02 -0.06 -0.14 -0.04 2.39 2.18 2c1iA1 GLN 84 HE21 0.02 -0.03 0.07 -0.04 6.97 6.98 2c1iA1 GLN 84 HE22 0.02 -0.09 0.01 -0.04 7.69 7.58 2c1iA1 GLY 85 H 0.02 0.18 0.02 -0.55 8.43 8.11 2c1iA1 GLY 85 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2c1iA1 GLY 85 HA3 0.02 0.02 0.63 -0.51 4.01 4.17 2c1iA1 GLU 86 H 0.02 0.20 0.19 -0.55 8.60 8.45 2c1iA1 GLU 86 HA 0.02 0.20 0.69 -0.75 4.29 4.45 2c1iA1 GLU 86 HB2 0.02 -0.03 -0.06 -0.04 2.09 1.98 2c1iA1 GLU 86 HB3 0.01 0.01 0.06 -0.04 1.99 2.04 2c1iA1 GLU 86 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 2c1iA1 GLU 86 HG3 0.02 -0.01 0.12 -0.04 2.34 2.42 2c1iA1 LYS 87 H 0.02 0.38 -0.17 -0.55 8.42 8.10 2c1iA1 LYS 87 HA 0.02 0.14 0.93 -0.75 4.32 4.65 2c1iA1 LYS 87 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.73 2c1iA1 LYS 87 HB3 0.02 0.12 0.14 -0.04 1.79 2.02 2c1iA1 LYS 87 HG2 0.01 0.18 -0.19 -0.04 1.46 1.42 2c1iA1 LYS 87 HG3 0.01 -0.04 0.07 -0.04 1.46 1.45 2c1iA1 LYS 87 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 2c1iA1 LYS 87 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2c1iA1 LYS 87 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 2c1iA1 LYS 87 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2c1iA1 VAL 88 H 0.02 0.12 0.09 -0.55 8.24 7.92 2c1iA1 VAL 88 HA 0.05 0.24 0.43 -0.75 4.13 4.10 2c1iA1 VAL 88 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 2c1iA1 VAL 88 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 2c1iA1 VAL 88 HG23 0.07 0.02 -0.07 -0.04 0.95 0.93 2c1iA1 ILE 89 H 0.04 0.65 0.24 -0.55 8.25 8.64 2c1iA1 ILE 89 HA 0.02 0.13 0.59 -0.75 4.18 4.16 2c1iA1 ILE 89 HB 0.04 -0.04 0.17 -0.04 1.89 2.03 2c1iA1 ILE 89 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2c1iA1 ILE 89 HG13 0.04 0.14 -0.15 -0.04 1.21 1.20 2c1iA1 ILE 89 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2c1iA1 ILE 89 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 2c1iA1 SER 90 H -0.00 0.28 0.25 -0.55 8.46 8.44 2c1iA1 SER 90 HA -0.06 0.06 0.12 -0.75 4.49 3.85 2c1iA1 SER 90 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 2c1iA1 SER 90 HB3 -0.04 -0.00 0.05 -0.04 3.93 3.90 2c1iA1 SER 91 H 0.00 0.18 -0.11 -0.55 8.46 7.98 2c1iA1 SER 91 HA -0.01 0.09 0.34 -0.75 4.49 4.16 2c1iA1 SER 91 HB2 0.02 0.05 0.07 -0.04 3.95 4.04 2c1iA1 SER 91 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2c1iA1 VAL 92 H 0.01 0.23 -0.37 -0.55 8.24 7.56 2c1iA1 VAL 92 HA 0.02 0.08 0.55 -0.75 4.13 4.03 2c1iA1 VAL 92 HB 0.06 0.16 0.12 -0.04 2.12 2.41 2c1iA1 VAL 92 HG13 0.11 0.00 -0.15 -0.04 0.97 0.90 2c1iA1 VAL 92 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 2c1iA1 ARG 93 H -0.05 0.47 -0.06 -0.55 8.46 8.26 2c1iA1 ARG 93 HA -0.17 0.03 0.35 -0.75 4.34 3.79 2c1iA1 ARG 93 HB2 -0.50 0.00 0.01 -0.04 1.90 1.37 2c1iA1 ARG 93 HB3 -0.22 0.12 0.07 -0.04 1.80 1.72 2c1iA1 ARG 93 HG2 -0.29 0.01 -0.23 -0.04 1.67 1.11 2c1iA1 ARG 93 HG3 -0.71 -0.05 -0.01 -0.04 1.67 0.86 2c1iA1 ARG 93 HD2 -0.37 -0.00 -0.07 -0.04 3.22 2.74 2c1iA1 ARG 93 HD3 -1.09 0.00 -0.05 -0.04 3.22 2.03 2c1iA1 GLU 94 H -0.07 0.50 -0.21 -0.55 8.60 8.27 2c1iA1 GLU 94 HA -0.06 0.02 0.43 -0.75 4.29 3.92 2c1iA1 GLU 94 HB2 -0.04 0.02 0.07 -0.04 2.09 2.09 2c1iA1 GLU 94 HB3 -0.02 0.08 0.10 -0.04 1.99 2.10 2c1iA1 GLU 94 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.23 2c1iA1 GLU 94 HG3 -0.02 0.02 -0.21 -0.04 2.34 2.09 2c1iA1 LEU 95 H -0.01 0.40 -0.26 -0.55 8.37 7.95 2c1iA1 LEU 95 HA -0.01 0.04 0.36 -0.75 4.35 3.99 2c1iA1 LEU 95 HB2 -0.00 0.07 0.12 -0.04 1.64 1.79 2c1iA1 LEU 95 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 2c1iA1 LEU 95 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 2c1iA1 LEU 95 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2c1iA1 LEU 95 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 2c1iA1 ILE 96 H 0.00 0.56 -0.18 -0.55 8.25 8.08 2c1iA1 ILE 96 HA -0.17 0.01 0.37 -0.75 4.18 3.63 2c1iA1 ILE 96 HB 0.14 0.10 0.10 -0.04 1.89 2.19 2c1iA1 ILE 96 HG12 -0.05 -0.03 -0.05 -0.04 1.49 1.32 2c1iA1 ILE 96 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 2c1iA1 ILE 96 HG23 -0.54 -0.02 -0.18 -0.04 0.93 0.15 2c1iA1 ILE 96 HD13 0.18 -0.02 -0.18 -0.04 0.88 0.83 2c1iA1 ASN 97 H -0.04 0.64 -0.13 -0.55 8.53 8.44 2c1iA1 ASN 97 HA -0.05 -0.02 0.33 -0.75 4.76 4.27 2c1iA1 ASN 97 HB2 -0.06 0.10 0.13 -0.04 2.88 3.00 2c1iA1 ASN 97 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.62 2c1iA1 ASN 97 HD21 -0.14 -0.05 -0.08 -0.04 7.03 6.72 2c1iA1 ASN 97 HD22 -0.10 -0.02 -0.08 -0.04 7.74 7.50 2c1iA1 GLN 98 H -0.03 0.57 -0.28 -0.55 8.47 8.18 2c1iA1 GLN 98 HA -0.01 0.00 0.50 -0.75 4.36 4.10 2c1iA1 GLN 98 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 2c1iA1 GLN 98 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 2c1iA1 GLN 98 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 2c1iA1 GLN 98 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 2c1iA1 GLN 98 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2c1iA1 GLN 98 HE22 0.00 -0.01 0.02 -0.04 7.69 7.67 2c1iA1 ASP 99 H -0.01 0.46 -0.19 -0.55 8.40 8.11 2c1iA1 ASP 99 HA 0.05 0.02 0.43 -0.75 4.63 4.37 2c1iA1 ASP 99 HB2 0.08 0.05 0.06 -0.04 2.71 2.85 2c1iA1 ASP 99 HB3 0.08 0.09 0.08 -0.04 2.70 2.91 2c1iA1 VAL 100 H -0.01 0.56 -0.11 -0.55 8.24 8.13 2c1iA1 VAL 100 HA 0.17 -0.02 0.42 -0.75 4.13 3.94 2c1iA1 VAL 100 HB 0.03 0.12 0.11 -0.04 2.12 2.33 2c1iA1 VAL 100 HG13 0.17 -0.01 -0.17 -0.04 0.97 0.92 2c1iA1 VAL 100 HG23 0.13 0.02 -0.08 -0.04 0.95 0.98 2c1iA1 LYS 101 H 0.02 0.48 -0.25 -0.55 8.42 8.12 2c1iA1 LYS 101 HA 0.02 0.02 0.42 -0.75 4.32 4.02 2c1iA1 LYS 101 HB2 0.01 0.11 0.15 -0.04 1.87 2.09 2c1iA1 LYS 101 HB3 0.00 -0.07 0.00 -0.04 1.79 1.69 2c1iA1 LYS 101 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2c1iA1 LYS 101 HG3 -0.02 0.25 0.07 -0.04 1.46 1.72 2c1iA1 LYS 101 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2c1iA1 LYS 101 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2c1iA1 LYS 101 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2c1iA1 LYS 101 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 2c1iA1 ASP 102 H 0.04 0.30 -0.19 -0.55 8.40 7.99 2c1iA1 ASP 102 HA 0.02 0.13 0.44 -0.75 4.63 4.46 2c1iA1 ASP 102 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 2c1iA1 ASP 102 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 2c1iA1 LYS 103 H 0.05 0.47 0.11 -0.55 8.42 8.51 2c1iA1 LYS 103 HA 0.03 0.17 0.74 -0.75 4.32 4.51 2c1iA1 LYS 103 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 2c1iA1 LYS 103 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 2c1iA1 LYS 103 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2c1iA1 LYS 103 HG3 0.03 -0.01 -0.41 -0.04 1.46 1.02 2c1iA1 LYS 103 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2c1iA1 LYS 103 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2c1iA1 LYS 103 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.92 2c1iA1 LYS 103 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 2c1iA1 LEU 104 H 0.08 0.23 -0.03 -0.55 8.37 8.10 2c1iA1 LEU 104 HA 0.07 -0.02 0.53 -0.75 4.35 4.18 2c1iA1 LEU 104 HB2 0.16 -0.06 0.10 -0.04 1.64 1.80 2c1iA1 LEU 104 HB3 0.10 0.18 0.13 -0.04 1.64 2.01 2c1iA1 LEU 104 HG 0.07 0.08 -0.18 -0.04 1.64 1.57 2c1iA1 LEU 104 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.90 2c1iA1 LEU 104 HD23 0.16 -0.03 -0.08 -0.04 0.89 0.90 2c1iA1 GLU 105 H 0.03 0.10 0.17 -0.55 8.60 8.35 2c1iA1 GLU 105 HA 0.03 0.16 0.58 -0.75 4.29 4.30 2c1iA1 GLU 105 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2c1iA1 GLU 105 HB3 0.01 -0.05 -0.09 -0.04 1.99 1.82 2c1iA1 GLU 105 HG2 0.02 0.09 -0.15 -0.04 2.34 2.25 2c1iA1 GLU 105 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 2c1iA1 SER 106 H 0.02 0.18 0.09 -0.55 8.46 8.20 2c1iA1 SER 106 HA 0.02 0.16 0.70 -0.75 4.49 4.63 2c1iA1 SER 106 HB2 0.02 0.11 0.15 -0.04 3.95 4.19 2c1iA1 SER 106 HB3 0.02 0.03 0.25 -0.04 3.93 4.18 2c1iA1 LYS 107 H 0.01 0.56 -0.07 -0.55 8.42 8.37 2c1iA1 LYS 107 HA 0.01 0.15 0.75 -0.75 4.32 4.47 2c1iA1 LYS 107 HB2 0.01 0.04 -0.15 -0.04 1.87 1.73 2c1iA1 LYS 107 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.73 2c1iA1 LYS 107 HG2 0.01 0.03 -0.26 -0.04 1.46 1.20 2c1iA1 LYS 107 HG3 0.01 -0.03 -0.25 -0.04 1.46 1.14 2c1iA1 LYS 107 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 2c1iA1 LYS 107 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 2c1iA1 LYS 107 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 2c1iA1 LYS 107 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 2c1iA1 ASP 108 H 0.02 0.13 0.05 -0.55 8.40 8.05 2c1iA1 ASP 108 HA 0.02 0.30 0.61 -0.75 4.63 4.81 2c1iA1 ASP 108 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 2c1iA1 ASP 108 HB3 0.02 -0.04 0.25 -0.04 2.70 2.89 2c1iA1 ASN 109 H 0.02 0.51 0.20 -0.55 8.53 8.71 2c1iA1 ASN 109 HA 0.06 0.20 0.93 -0.75 4.76 5.20 2c1iA1 ASN 109 HB2 0.03 0.04 0.05 -0.04 2.88 2.97 2c1iA1 ASN 109 HB3 0.04 -0.03 -0.09 -0.04 2.79 2.66 2c1iA1 ASN 109 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.90 2c1iA1 ASN 109 HD22 0.01 -0.00 -0.19 -0.04 7.74 7.52 2c1iA1 LEU 110 H 0.08 0.53 0.34 -0.55 8.37 8.78 2c1iA1 LEU 110 HA -0.10 0.28 1.00 -0.75 4.35 4.78 2c1iA1 LEU 110 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 2c1iA1 LEU 110 HB3 0.06 -0.06 0.22 -0.04 1.64 1.82 2c1iA1 LEU 110 HG -0.40 0.01 -0.21 -0.04 1.64 1.00 2c1iA1 LEU 110 HD13 -0.30 0.04 -0.04 -0.04 0.93 0.58 2c1iA1 LEU 110 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 2c1iA1 VAL 111 H -0.22 0.78 0.43 -0.55 8.24 8.68 2c1iA1 VAL 111 HA -0.06 0.28 1.14 -0.75 4.13 4.74 2c1iA1 VAL 111 HB -0.14 -0.04 0.11 -0.04 2.12 2.01 2c1iA1 VAL 111 HG13 -0.29 -0.01 -0.17 -0.04 0.97 0.46 2c1iA1 VAL 111 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.70 2c1iA1 PHE 112 H 0.13 0.64 0.43 -0.55 8.34 8.99 2c1iA1 PHE 112 HA 0.08 0.42 1.19 -0.75 4.62 5.55 2c1iA1 PHE 112 HB2 0.18 -0.08 0.12 -0.04 3.15 3.33 2c1iA1 PHE 112 HB3 0.28 0.05 -0.01 -0.04 3.06 3.33 2c1iA1 PHE 112 HD2 0.29 0.05 -0.06 -0.04 7.28 7.51 2c1iA1 PHE 112 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 2c1iA1 PHE 112 HZ -0.08 -0.05 -0.25 -0.04 7.32 6.91 2c1iA1 TYR 113 H 0.37 0.57 0.49 -0.55 8.29 9.17 2c1iA1 TYR 113 HA 0.07 0.39 1.10 -0.75 4.56 5.37 2c1iA1 TYR 113 HB2 0.04 -0.12 0.18 -0.04 3.06 3.12 2c1iA1 TYR 113 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 2c1iA1 TYR 113 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 2c1iA1 TYR 113 HE2 0.04 -0.00 -0.13 -0.04 6.85 6.71 2c1iA1 TYR 114 H -0.06 0.58 0.41 -0.55 8.29 8.67 2c1iA1 TYR 114 HA 0.16 0.24 0.53 -0.75 4.56 4.74 2c1iA1 TYR 114 HB2 0.02 0.02 0.23 -0.04 3.06 3.29 2c1iA1 TYR 114 HB3 0.16 0.08 0.09 -0.04 2.98 3.27 2c1iA1 TYR 114 HD2 0.05 0.05 -0.31 -0.04 7.15 6.90 2c1iA1 TYR 114 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.60 2c1iA1 THR 115 H 0.25 0.29 0.26 -0.55 8.28 8.53 2c1iA1 THR 115 HA 0.00 0.30 1.17 -0.75 4.39 5.11 2c1iA1 THR 115 HB 0.04 0.01 0.04 -0.04 4.32 4.38 2c1iA1 THR 115 HG23 0.09 -0.01 -0.24 -0.04 1.22 1.03 2c1iA1 GLU 116 H 0.02 0.46 0.39 -0.55 8.60 8.93 2c1iA1 GLU 116 HA 0.05 0.16 0.73 -0.75 4.29 4.48 2c1iA1 GLU 116 HB2 0.03 -0.08 0.08 -0.04 2.09 2.08 2c1iA1 GLU 116 HB3 0.03 0.09 0.08 -0.04 1.99 2.15 2c1iA1 GLU 116 HG2 0.06 0.05 0.09 -0.04 2.34 2.51 2c1iA1 GLU 116 HG3 0.14 0.07 -0.53 -0.04 2.34 1.98 2c1iA1 GLN 117 H 0.03 0.15 0.19 -0.55 8.47 8.29 2c1iA1 GLN 117 HA 0.01 0.33 1.03 -0.75 4.36 4.99 2c1iA1 GLN 117 HB2 0.02 0.00 0.13 -0.04 2.15 2.27 2c1iA1 GLN 117 HB3 0.02 -0.03 0.15 -0.04 2.02 2.11 2c1iA1 GLN 117 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 2c1iA1 GLN 117 HG3 0.02 0.08 0.09 -0.04 2.39 2.53 2c1iA1 GLN 117 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2c1iA1 GLN 117 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.53 2c1iA1 GLU 118 H 0.01 0.65 0.44 -0.55 8.60 9.16 2c1iA1 GLU 118 HA 0.01 0.12 0.73 -0.75 4.29 4.40 2c1iA1 GLU 118 HB2 0.01 -0.01 0.03 -0.04 2.09 2.09 2c1iA1 GLU 118 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 2c1iA1 GLU 118 HG2 0.01 0.10 -0.04 -0.04 2.34 2.37 2c1iA1 GLU 118 HG3 0.01 -0.02 -0.34 -0.04 2.34 1.94 2c1iA1 GLU 119 H 0.02 0.12 0.19 -0.55 8.60 8.38 2c1iA1 GLU 119 HA 0.01 0.11 0.78 -0.75 4.29 4.44 2c1iA1 GLU 119 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 2c1iA1 GLU 119 HB3 0.02 -0.10 0.16 -0.04 1.99 2.04 2c1iA1 GLU 119 HG2 0.02 0.00 0.13 -0.04 2.34 2.45 2c1iA1 GLU 119 HG3 0.02 0.02 0.09 -0.04 2.34 2.42 2c1iA1 SER 120 H 0.01 0.28 0.33 -0.55 8.46 8.54 2c1iA1 SER 120 HA 0.07 0.23 0.75 -0.75 4.49 4.79 2c1iA1 SER 120 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 2c1iA1 SER 120 HB3 0.02 -0.02 -0.31 -0.04 3.93 3.57 2c1iA1 GLY 121 H 0.03 0.02 0.06 -0.55 8.43 8.00 2c1iA1 GLY 121 HA2 0.10 -0.06 0.33 -0.51 4.01 3.86 2c1iA1 GLY 121 HA3 0.23 0.23 0.66 -0.51 4.01 4.61 2c1iA1 LEU 122 H -0.07 0.09 -0.22 -0.55 8.37 7.62 2c1iA1 LEU 122 HA -0.18 0.19 0.83 -0.75 4.35 4.44 2c1iA1 LEU 122 HB2 -0.29 -0.06 -0.09 -0.04 1.64 1.16 2c1iA1 LEU 122 HB3 -0.21 0.13 0.03 -0.04 1.64 1.55 2c1iA1 LEU 122 HG -0.40 -0.05 -0.38 -0.04 1.64 0.77 2c1iA1 LEU 122 HD13 -0.23 0.00 -0.15 -0.04 0.93 0.52 2c1iA1 LEU 122 HD23 -0.88 0.01 -0.09 -0.04 0.89 -0.12 2c1iA1 LYS 123 H -0.04 0.73 0.10 -0.55 8.42 8.65 2c1iA1 LYS 123 HA -0.04 -0.06 0.39 -0.75 4.32 3.85 2c1iA1 LYS 123 HB2 -0.05 -0.02 -0.21 -0.04 1.87 1.55 2c1iA1 LYS 123 HB3 -0.08 0.12 0.06 -0.04 1.79 1.85 2c1iA1 LYS 123 HG2 -0.08 -0.01 -0.17 -0.04 1.46 1.16 2c1iA1 LYS 123 HG3 -0.05 -0.10 0.01 -0.04 1.46 1.28 2c1iA1 LYS 123 HD2 -0.13 0.26 0.04 -0.04 1.69 1.82 2c1iA1 LYS 123 HD3 -0.08 -0.07 -0.01 -0.04 1.68 1.48 2c1iA1 LYS 123 HE2 -0.05 -0.15 -0.00 -0.04 2.99 2.74 2c1iA1 LYS 123 HE3 -0.07 0.28 -0.03 -0.04 2.99 3.12 2c1iA1 GLY 124 H -0.04 0.12 0.23 -0.55 8.43 8.19 2c1iA1 GLY 124 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 2c1iA1 GLY 124 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 2c1iA1 VAL 125 H -0.09 0.32 -0.23 -0.55 8.24 7.69 2c1iA1 VAL 125 HA -0.12 0.31 0.98 -0.75 4.13 4.55 2c1iA1 VAL 125 HB -0.33 -0.09 -0.09 -0.04 2.12 1.57 2c1iA1 VAL 125 HG13 -0.29 0.01 -0.14 -0.04 0.97 0.50 2c1iA1 VAL 125 HG23 -0.94 0.03 -0.29 -0.04 0.95 -0.29 2c1iA1 VAL 126 H -0.02 0.75 0.30 -0.55 8.24 8.72 2c1iA1 VAL 126 HA 0.00 0.06 0.98 -0.75 4.13 4.42 2c1iA1 VAL 126 HB 0.01 0.14 0.16 -0.04 2.12 2.38 2c1iA1 VAL 126 HG13 -0.00 -0.04 -0.14 -0.04 0.97 0.75 2c1iA1 VAL 126 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 2c1iA1 ASN 127 H 0.02 0.73 0.30 -0.55 8.53 9.03 2c1iA1 ASN 127 HA -0.02 0.32 1.26 -0.75 4.76 5.57 2c1iA1 ASN 127 HB2 0.00 -0.04 0.01 -0.04 2.88 2.81 2c1iA1 ASN 127 HB3 -0.08 0.04 -0.04 -0.04 2.79 2.67 2c1iA1 ASN 127 HD21 0.16 -0.01 0.03 -0.04 7.03 7.17 2c1iA1 ASN 127 HD22 0.05 0.01 -0.03 -0.04 7.74 7.74 2c1iA1 ARG 128 H -0.06 0.60 0.33 -0.55 8.46 8.78 2c1iA1 ARG 128 HA -0.00 0.29 0.88 -0.75 4.34 4.75 2c1iA1 ARG 128 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 2c1iA1 ARG 128 HB3 0.02 0.03 -0.04 -0.04 1.80 1.76 2c1iA1 ARG 128 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.41 2c1iA1 ARG 128 HG3 0.03 -0.04 -0.08 -0.04 1.67 1.54 2c1iA1 ARG 128 HD2 0.05 -0.01 -0.12 -0.04 3.22 3.09 2c1iA1 ARG 128 HD3 0.03 0.10 -0.29 -0.04 3.22 3.01 2c1iA1 ASN 129 H -0.02 0.56 0.27 -0.55 8.53 8.80 2c1iA1 ASN 129 HA -0.06 0.22 1.06 -0.75 4.76 5.23 2c1iA1 ASN 129 HB2 -0.03 -0.01 0.19 -0.04 2.88 3.00 2c1iA1 ASN 129 HB3 -0.05 -0.08 0.09 -0.04 2.79 2.70 2c1iA1 ASN 129 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2c1iA1 ASN 129 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.64 2c1iA1 VAL 130 H -0.05 0.68 0.35 -0.55 8.24 8.68 2c1iA1 VAL 130 HA -0.04 0.29 1.01 -0.75 4.13 4.63 2c1iA1 VAL 130 HB 0.00 -0.12 0.09 -0.04 2.12 2.04 2c1iA1 VAL 130 HG13 0.10 0.02 -0.14 -0.04 0.97 0.90 2c1iA1 VAL 130 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 2c1iA1 THR 131 H -0.27 0.75 0.44 -0.55 8.28 8.66 2c1iA1 THR 131 HA -0.18 0.31 1.11 -0.75 4.39 4.86 2c1iA1 THR 131 HB -1.27 -0.00 0.06 -0.04 4.32 3.07 2c1iA1 THR 131 HG23 -0.24 0.00 -0.28 -0.04 1.22 0.66 2c1iA1 LYS 132 H -0.14 0.53 0.37 -0.55 8.42 8.62 2c1iA1 LYS 132 HA -0.28 0.36 1.12 -0.75 4.32 4.76 2c1iA1 LYS 132 HB2 -0.13 -0.02 -0.02 -0.04 1.87 1.66 2c1iA1 LYS 132 HB3 -0.12 -0.04 0.16 -0.04 1.79 1.75 2c1iA1 LYS 132 HG2 -0.24 -0.03 -0.26 -0.04 1.46 0.89 2c1iA1 LYS 132 HG3 -0.78 0.06 -0.02 -0.04 1.46 0.67 2c1iA1 LYS 132 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 2c1iA1 LYS 132 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 2c1iA1 LYS 132 HE2 -0.11 -0.02 -0.12 -0.04 2.99 2.70 2c1iA1 LYS 132 HE3 -0.15 -0.01 -0.13 -0.04 2.99 2.65 2c1iA1 GLN 133 H -0.08 0.74 0.39 -0.55 8.47 8.97 2c1iA1 GLN 133 HA -0.10 0.25 1.20 -0.75 4.36 4.96 2c1iA1 GLN 133 HB2 0.04 -0.03 -0.13 -0.04 2.15 1.99 2c1iA1 GLN 133 HB3 0.19 -0.04 0.09 -0.04 2.02 2.23 2c1iA1 GLN 133 HG2 -0.42 0.00 -0.34 -0.04 2.40 1.60 2c1iA1 GLN 133 HG3 -0.23 0.02 -0.21 -0.04 2.39 1.94 2c1iA1 GLN 133 HE21 -0.05 0.00 -0.13 -0.04 6.97 6.74 2c1iA1 GLN 133 HE22 -0.31 -0.01 -0.21 -0.04 7.69 7.12 2c1iA1 ILE 134 H -0.14 0.74 0.39 -0.55 8.25 8.69 2c1iA1 ILE 134 HA -0.02 0.23 1.11 -0.75 4.18 4.75 2c1iA1 ILE 134 HB -0.06 -0.02 0.13 -0.04 1.89 1.89 2c1iA1 ILE 134 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.25 2c1iA1 ILE 134 HG13 -0.10 -0.05 -0.24 -0.04 1.21 0.78 2c1iA1 ILE 134 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2c1iA1 ILE 134 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 2c1iA1 TYR 135 H 0.20 0.79 0.42 -0.55 8.29 9.16 2c1iA1 TYR 135 HA 0.03 0.27 1.14 -0.75 4.56 5.25 2c1iA1 TYR 135 HB2 0.05 -0.05 0.24 -0.04 3.06 3.26 2c1iA1 TYR 135 HB3 0.04 0.02 0.00 -0.04 2.98 3.01 2c1iA1 TYR 135 HD2 0.15 0.12 -0.11 -0.04 7.15 7.27 2c1iA1 TYR 135 HE2 0.09 0.00 -0.14 -0.04 6.85 6.76 2c1iA1 ASP 136 H 0.12 0.70 0.25 -0.55 8.40 8.92 2c1iA1 ASP 136 HA 0.09 0.26 0.69 -0.75 4.63 4.92 2c1iA1 ASP 136 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 2c1iA1 ASP 136 HB3 0.06 -0.04 0.16 -0.04 2.70 2.84 2c1iA1 ILE 142 HA 0.12 0.06 -7.76 -0.75 4.18 -4.15 2c1iA1 ILE 142 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 2c1iA1 ILE 142 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 2c1iA1 ILE 142 HG13 0.06 -0.01 0.06 -0.04 1.21 1.28 2c1iA1 ILE 142 HG23 0.13 -0.01 -0.28 -0.04 0.93 0.74 2c1iA1 ILE 142 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 2c1iA1 GLU 143 H 0.10 0.42 0.72 -0.55 8.60 9.29 2c1iA1 GLU 143 HA 0.04 0.14 0.92 -0.75 4.29 4.64 2c1iA1 GLU 143 HB2 0.04 0.02 0.12 -0.04 2.09 2.22 2c1iA1 GLU 143 HB3 0.05 -0.05 0.19 -0.04 1.99 2.13 2c1iA1 GLU 143 HG2 0.01 0.02 0.12 -0.04 2.34 2.45 2c1iA1 GLU 143 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2c1iA1 GLU 144 H -0.02 0.27 0.23 -0.55 8.60 8.54 2c1iA1 GLU 144 HA -0.15 0.30 0.88 -0.75 4.29 4.57 2c1iA1 GLU 144 HB2 -0.64 -0.01 -0.08 -0.04 2.09 1.32 2c1iA1 GLU 144 HB3 -0.43 0.03 -0.16 -0.04 1.99 1.39 2c1iA1 GLU 144 HG2 -0.05 0.00 -0.15 -0.04 2.34 2.10 2c1iA1 GLU 144 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 2c1iA1 THR 145 H -0.18 0.62 0.35 -0.55 8.28 8.53 2c1iA1 THR 145 HA -0.08 0.10 0.80 -0.75 4.39 4.45 2c1iA1 THR 145 HB -0.06 -0.03 0.07 -0.04 4.32 4.26 2c1iA1 THR 145 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.09 2c1iA1 GLU 146 H -0.07 0.22 0.21 -0.55 8.60 8.42 2c1iA1 GLU 146 HA -0.09 0.33 1.22 -0.75 4.29 5.00 2c1iA1 GLU 146 HB2 -0.06 0.03 -0.05 -0.04 2.09 1.97 2c1iA1 GLU 146 HB3 -0.07 -0.03 -0.08 -0.04 1.99 1.77 2c1iA1 GLU 146 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 2c1iA1 GLU 146 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 2c1iA1 LYS 147 H -0.09 0.73 0.37 -0.55 8.42 8.87 2c1iA1 LYS 147 HA -0.06 0.14 0.66 -0.75 4.32 4.31 2c1iA1 LYS 147 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 2c1iA1 LYS 147 HB3 -0.07 -0.09 0.29 -0.04 1.79 1.88 2c1iA1 LYS 147 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 2c1iA1 LYS 147 HG3 -0.06 0.15 -0.28 -0.04 1.46 1.23 2c1iA1 LYS 147 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 2c1iA1 LYS 147 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 2c1iA1 LYS 147 HE2 -0.05 -0.03 0.08 -0.04 2.99 2.95 2c1iA1 LYS 147 HE3 -0.04 -0.05 0.06 -0.04 2.99 2.92 2c1iA1 THR 148 H -0.06 0.15 0.01 -0.55 8.28 7.84 2c1iA1 THR 148 HA -0.11 0.07 0.75 -0.75 4.39 4.34 2c1iA1 THR 148 HB -0.05 -0.00 0.03 -0.04 4.32 4.26 2c1iA1 THR 148 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 2c1iA1 SER 149 H -0.08 0.04 -0.03 -0.55 8.46 7.85 2c1iA1 SER 149 HA -0.08 0.04 0.41 -0.75 4.49 4.12 2c1iA1 SER 149 HB2 -0.07 -0.08 0.03 -0.04 3.95 3.80 2c1iA1 SER 149 HB3 -0.09 0.10 0.12 -0.04 3.93 4.02 2c1iA1 LEU 150 H -0.07 0.39 -0.13 -0.55 8.37 8.01 2c1iA1 LEU 150 HA -0.05 0.03 0.50 -0.75 4.35 4.08 2c1iA1 LEU 150 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.62 2c1iA1 LEU 150 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2c1iA1 LEU 150 HG 0.02 0.01 -0.31 -0.04 1.64 1.32 2c1iA1 LEU 150 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2c1iA1 LEU 150 HD23 0.15 -0.03 -0.16 -0.04 0.89 0.82 2c1iA1 GLY 151 H -0.05 0.22 -0.01 -0.55 8.43 8.05 2c1iA1 GLY 151 HA2 -0.07 0.17 0.40 -0.51 4.01 4.00 2c1iA1 GLY 151 HA3 -0.03 0.02 0.27 -0.51 4.01 3.75 2c1iA1 LYS 152 H -0.09 0.30 0.20 -0.55 8.42 8.29 2c1iA1 LYS 152 HA -0.10 0.28 0.91 -0.75 4.32 4.65 2c1iA1 LYS 152 HB2 -0.13 0.00 -0.10 -0.04 1.87 1.61 2c1iA1 LYS 152 HB3 -0.19 0.00 0.05 -0.04 1.79 1.61 2c1iA1 LYS 152 HG2 -0.47 -0.01 -0.25 -0.04 1.46 0.69 2c1iA1 LYS 152 HG3 -0.16 0.02 -0.08 -0.04 1.46 1.20 2c1iA1 LYS 152 HD2 -0.14 0.07 -0.04 -0.04 1.69 1.54 2c1iA1 LYS 152 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.45 2c1iA1 LYS 152 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.81 2c1iA1 LYS 152 HE3 -0.08 0.02 -0.07 -0.04 2.99 2.82 2c1iA1 VAL 153 H -0.13 0.52 0.36 -0.55 8.24 8.44 2c1iA1 VAL 153 HA -0.17 0.22 0.93 -0.75 4.13 4.36 2c1iA1 VAL 153 HB -0.01 0.04 0.06 -0.04 2.12 2.18 2c1iA1 VAL 153 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 2c1iA1 VAL 153 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 2c1iA1 HIS 154 H -0.02 0.23 0.24 -0.55 8.41 8.31 2c1iA1 HIS 154 HA 0.01 0.24 1.01 -0.75 4.63 5.13 2c1iA1 HIS 154 HB2 0.27 0.25 0.15 -0.04 3.26 3.89 2c1iA1 HIS 154 HB3 0.13 -0.04 0.01 -0.04 3.20 3.26 2c1iA1 HIS 154 HD2 -0.12 0.03 0.08 -0.04 6.97 6.92 2c1iA1 HIS 154 HE1 -0.32 -0.02 0.04 -0.04 7.75 7.40 2c1iA1 LEU 155 H 0.10 0.64 0.38 -0.55 8.37 8.94 2c1iA1 LEU 155 HA 0.13 0.24 0.96 -0.75 4.35 4.93 2c1iA1 LEU 155 HB2 0.04 0.00 -0.08 -0.04 1.64 1.56 2c1iA1 LEU 155 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 2c1iA1 LEU 155 HG 0.04 -0.09 -0.73 -0.04 1.64 0.82 2c1iA1 LEU 155 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 2c1iA1 LEU 155 HD23 0.05 -0.00 -0.36 -0.04 0.89 0.53 2c1iA1 THR 156 H 0.11 0.51 0.20 -0.55 8.28 8.55 2c1iA1 THR 156 HA 0.03 0.35 0.81 -0.75 4.39 4.83 2c1iA1 THR 156 HB 0.06 -0.00 0.20 -0.04 4.32 4.53 2c1iA1 THR 156 HG23 0.15 0.07 -0.01 -0.04 1.22 1.39 2c1iA1 GLU 157 H 0.01 0.29 0.18 -0.55 8.60 8.54 2c1iA1 GLU 157 HA 0.01 0.12 0.44 -0.75 4.29 4.10 2c1iA1 GLU 157 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 2c1iA1 GLU 157 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2c1iA1 GLU 157 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 2c1iA1 GLU 157 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2c1iA1 ASP 158 H 0.03 0.02 -0.33 -0.55 8.40 7.56 2c1iA1 ASP 158 HA 0.02 0.21 0.59 -0.75 4.63 4.70 2c1iA1 ASP 158 HB2 0.02 0.05 0.11 -0.04 2.71 2.84 2c1iA1 ASP 158 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 2c1iA1 GLY 159 H 0.03 0.46 -0.56 -0.55 8.43 7.82 2c1iA1 GLY 159 HA2 0.03 0.07 0.16 -0.51 4.01 3.76 2c1iA1 GLY 159 HA3 0.03 0.11 0.27 -0.51 4.01 3.91 2c1iA1 GLN 160 H 0.05 -0.05 -0.07 -0.55 8.47 7.85 2c1iA1 GLN 160 HA 0.04 0.20 0.79 -0.75 4.36 4.63 2c1iA1 GLN 160 HB2 0.06 -0.04 0.02 -0.04 2.15 2.15 2c1iA1 GLN 160 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2c1iA1 GLN 160 HG2 0.04 -0.10 -0.23 -0.04 2.40 2.07 2c1iA1 GLN 160 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 2c1iA1 GLN 160 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2c1iA1 GLN 160 HE22 0.02 0.23 -0.14 -0.04 7.69 7.76 2c1iA1 PRO 161 HA 0.10 0.20 0.59 -0.51 4.44 4.81 2c1iA1 PRO 161 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 2c1iA1 PRO 161 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 2c1iA1 PRO 161 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2c1iA1 PRO 161 HG3 0.03 -0.02 0.10 -0.04 2.03 2.10 2c1iA1 PRO 161 HD2 0.04 0.11 0.21 -0.04 3.68 3.99 2c1iA1 PRO 161 HD3 0.03 0.11 0.27 -0.04 3.65 4.03 2c1iA1 PHE 162 H 0.24 0.73 0.27 -0.55 8.34 9.04 2c1iA1 PHE 162 HA 0.03 0.11 0.72 -0.75 4.62 4.73 2c1iA1 PHE 162 HB2 0.05 -0.03 -0.19 -0.04 3.15 2.94 2c1iA1 PHE 162 HB3 0.10 -0.06 -0.27 -0.04 3.06 2.79 2c1iA1 PHE 162 HD2 0.03 -0.02 -0.21 -0.04 7.28 7.04 2c1iA1 PHE 162 HE2 -0.47 0.02 -0.21 -0.04 7.38 6.67 2c1iA1 PHE 162 HZ -0.87 0.00 -0.27 -0.04 7.32 6.13 2c1iA1 THR 163 H -0.54 0.12 0.08 -0.55 8.28 7.39 2c1iA1 THR 163 HA 0.10 0.36 1.03 -0.75 4.39 5.12 2c1iA1 THR 163 HB -0.05 0.01 0.25 -0.04 4.32 4.49 2c1iA1 THR 163 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2c1iA1 LEU 164 H -0.04 0.39 0.17 -0.55 8.37 8.34 2c1iA1 LEU 164 HA -0.81 0.08 0.18 -0.75 4.35 3.05 2c1iA1 LEU 164 HB2 -0.58 0.14 0.07 -0.04 1.64 1.23 2c1iA1 LEU 164 HB3 -0.24 0.15 0.05 -0.04 1.64 1.55 2c1iA1 LEU 164 HG -0.19 -0.08 -0.23 -0.04 1.64 1.10 2c1iA1 LEU 164 HD13 -0.84 -0.01 -0.04 -0.04 0.93 -0.01 2c1iA1 LEU 164 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 2c1iA1 ASP 165 H -0.24 0.07 -0.39 -0.55 8.40 7.28 2c1iA1 ASP 165 HA -0.03 0.08 0.35 -0.75 4.63 4.27 2c1iA1 ASP 165 HB2 -0.12 0.02 0.01 -0.04 2.71 2.58 2c1iA1 ASP 165 HB3 -0.18 -0.10 -0.03 -0.04 2.70 2.36 2c1iA1 GLN 166 H -0.46 0.39 -0.28 -0.55 8.47 7.58 2c1iA1 GLN 166 HA -0.16 0.10 0.42 -0.75 4.36 3.96 2c1iA1 GLN 166 HB2 -1.21 0.15 0.06 -0.04 2.15 1.11 2c1iA1 GLN 166 HB3 -0.23 0.01 0.07 -0.04 2.02 1.82 2c1iA1 GLN 166 HG2 -0.14 0.03 0.03 -0.04 2.40 2.28 2c1iA1 GLN 166 HG3 -0.30 -0.12 0.03 -0.04 2.39 1.96 2c1iA1 GLN 166 HE21 0.10 0.06 0.05 -0.04 6.97 7.14 2c1iA1 GLN 166 HE22 0.06 0.01 0.03 -0.04 7.69 7.74 2c1iA1 LEU 167 H -0.48 0.37 -0.55 -0.55 8.37 7.15 2c1iA1 LEU 167 HA -0.42 0.07 0.41 -0.75 4.35 3.66 2c1iA1 LEU 167 HB2 -0.51 -0.03 0.00 -0.04 1.64 1.07 2c1iA1 LEU 167 HB3 -1.28 0.15 0.02 -0.04 1.64 0.49 2c1iA1 LEU 167 HG -0.90 -0.06 -0.07 -0.04 1.64 0.57 2c1iA1 LEU 167 HD13 -0.29 -0.00 -0.00 -0.04 0.93 0.59 2c1iA1 LEU 167 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 2c1iA1 PHE 168 H -0.13 0.41 -0.40 -0.55 8.34 7.67 2c1iA1 PHE 168 HA -0.02 0.07 0.95 -0.75 4.62 4.87 2c1iA1 PHE 168 HB2 -0.13 -0.02 -0.10 -0.04 3.15 2.87 2c1iA1 PHE 168 HB3 -0.06 0.02 -0.08 -0.04 3.06 2.90 2c1iA1 PHE 168 HD2 -0.14 0.05 -0.20 -0.04 7.28 6.95 2c1iA1 PHE 168 HE2 -0.26 0.01 -0.15 -0.04 7.38 6.94 2c1iA1 PHE 168 HZ -0.46 0.02 -0.13 -0.04 7.32 6.70 2c1iA1 SER 169 H 0.16 0.43 -0.03 -0.55 8.46 8.47 2c1iA1 SER 169 HA 0.06 0.09 0.61 -0.75 4.49 4.50 2c1iA1 SER 169 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 2c1iA1 SER 169 HB3 0.07 -0.01 -0.00 -0.04 3.93 3.95 2c1iA1 ASP 170 H 0.12 0.27 -0.13 -0.55 8.40 8.11 2c1iA1 ASP 170 HA 0.01 0.17 0.84 -0.75 4.63 4.90 2c1iA1 ASP 170 HB2 0.04 0.14 -0.06 -0.04 2.71 2.78 2c1iA1 ASP 170 HB3 0.01 -0.02 0.19 -0.04 2.70 2.84 2c1iA1 ALA 171 H -0.03 0.29 0.00 -0.55 8.40 8.12 2c1iA1 ALA 171 HA -0.15 0.11 0.32 -0.75 4.34 3.87 2c1iA1 ALA 171 HB3 -0.10 0.04 0.09 -0.04 1.41 1.40 2c1iA1 SER 172 H -0.08 0.12 -0.14 -0.55 8.46 7.81 2c1iA1 SER 172 HA -0.12 0.08 0.36 -0.75 4.49 4.06 2c1iA1 SER 172 HB2 -0.06 0.02 0.09 -0.04 3.95 3.96 2c1iA1 SER 172 HB3 -0.05 -0.00 0.07 -0.04 3.93 3.91 2c1iA1 LYS 173 H -0.08 0.09 -0.17 -0.55 8.42 7.72 2c1iA1 LYS 173 HA -0.06 0.08 0.44 -0.75 4.32 4.03 2c1iA1 LYS 173 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 2c1iA1 LYS 173 HB3 -0.04 0.08 0.06 -0.04 1.79 1.84 2c1iA1 LYS 173 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2c1iA1 LYS 173 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2c1iA1 LYS 173 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2c1iA1 LYS 173 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 2c1iA1 LYS 173 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2c1iA1 LYS 173 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2c1iA1 ALA 174 H -0.22 0.50 -0.18 -0.55 8.40 7.95 2c1iA1 ALA 174 HA -0.29 0.04 0.39 -0.75 4.34 3.72 2c1iA1 ALA 174 HB3 -1.15 0.02 0.03 -0.04 1.41 0.26 2c1iA1 LYS 175 H -0.36 0.62 -0.05 -0.55 8.42 8.08 2c1iA1 LYS 175 HA -0.48 0.02 0.42 -0.75 4.32 3.51 2c1iA1 LYS 175 HB2 -0.39 0.01 0.15 -0.04 1.87 1.60 2c1iA1 LYS 175 HB3 -0.20 0.08 0.12 -0.04 1.79 1.75 2c1iA1 LYS 175 HG2 -0.09 0.01 -0.06 -0.04 1.46 1.28 2c1iA1 LYS 175 HG3 -0.74 -0.02 0.04 -0.04 1.46 0.70 2c1iA1 LYS 175 HD2 -0.25 -0.13 0.02 -0.04 1.69 1.28 2c1iA1 LYS 175 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.57 2c1iA1 LYS 175 HE2 0.19 0.03 -0.03 -0.04 2.99 3.13 2c1iA1 LYS 175 HE3 0.16 0.02 -0.06 -0.04 2.99 3.06 2c1iA1 GLU 176 H -0.12 0.43 -0.19 -0.55 8.60 8.17 2c1iA1 GLU 176 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 2c1iA1 GLU 176 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 2c1iA1 GLU 176 HB3 -0.04 0.18 0.19 -0.04 1.99 2.27 2c1iA1 GLU 176 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 2c1iA1 GLU 176 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 2c1iA1 GLN 177 H -0.03 0.68 -0.01 -0.55 8.47 8.56 2c1iA1 GLN 177 HA 0.05 0.00 0.48 -0.75 4.36 4.14 2c1iA1 GLN 177 HB2 0.17 0.04 0.13 -0.04 2.15 2.44 2c1iA1 GLN 177 HB3 0.13 0.00 0.01 -0.04 2.02 2.12 2c1iA1 GLN 177 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 2c1iA1 GLN 177 HG3 0.01 0.15 0.02 -0.04 2.39 2.52 2c1iA1 GLN 177 HE21 0.05 -0.10 0.11 -0.04 6.97 6.99 2c1iA1 GLN 177 HE22 -0.03 0.04 0.00 -0.04 7.69 7.66 2c1iA1 LEU 178 H 0.01 0.74 -0.12 -0.55 8.37 8.45 2c1iA1 LEU 178 HA 0.36 0.01 0.43 -0.75 4.35 4.39 2c1iA1 LEU 178 HB2 -0.10 0.06 0.17 -0.04 1.64 1.73 2c1iA1 LEU 178 HB3 0.32 -0.03 -0.07 -0.04 1.64 1.81 2c1iA1 LEU 178 HG -0.56 0.02 -0.07 -0.04 1.64 1.00 2c1iA1 LEU 178 HD13 -0.53 -0.03 -0.22 -0.04 0.93 0.10 2c1iA1 LEU 178 HD23 -0.29 -0.01 -0.10 -0.04 0.89 0.45 2c1iA1 ILE 179 H 0.14 0.78 0.05 -0.55 8.25 8.66 2c1iA1 ILE 179 HA 0.17 0.03 0.50 -0.75 4.18 4.12 2c1iA1 ILE 179 HB 0.09 0.09 0.15 -0.04 1.89 2.19 2c1iA1 ILE 179 HG12 0.32 0.10 0.09 -0.04 1.49 1.95 2c1iA1 ILE 179 HG13 0.18 -0.06 -0.00 -0.04 1.21 1.29 2c1iA1 ILE 179 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2c1iA1 ILE 179 HD13 0.28 -0.01 0.07 -0.04 0.88 1.18 2c1iA1 LYS 180 H 0.08 0.52 -0.17 -0.55 8.42 8.29 2c1iA1 LYS 180 HA 0.04 0.00 0.49 -0.75 4.32 4.11 2c1iA1 LYS 180 HB2 0.04 0.12 0.22 -0.04 1.87 2.21 2c1iA1 LYS 180 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 2c1iA1 LYS 180 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2c1iA1 LYS 180 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 2c1iA1 LYS 180 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2c1iA1 LYS 180 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 2c1iA1 LYS 180 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2c1iA1 LYS 180 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2c1iA1 GLU 181 H 0.11 0.64 -0.00 -0.55 8.60 8.80 2c1iA1 GLU 181 HA 0.06 0.01 0.43 -0.75 4.29 4.04 2c1iA1 GLU 181 HB2 0.23 0.07 0.11 -0.04 2.09 2.46 2c1iA1 GLU 181 HB3 0.10 -0.04 0.03 -0.04 1.99 2.04 2c1iA1 GLU 181 HG2 -0.06 0.11 0.10 -0.04 2.34 2.45 2c1iA1 GLU 181 HG3 -0.33 -0.06 -0.01 -0.04 2.34 1.90 2c1iA1 LEU 182 H 0.13 0.56 -0.29 -0.55 8.37 8.23 2c1iA1 LEU 182 HA 0.07 -0.00 0.42 -0.75 4.35 4.08 2c1iA1 LEU 182 HB2 0.11 0.38 0.18 -0.04 1.64 2.27 2c1iA1 LEU 182 HB3 0.06 0.05 0.14 -0.04 1.64 1.86 2c1iA1 LEU 182 HG -0.05 0.00 -0.05 -0.04 1.64 1.51 2c1iA1 LEU 182 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 2c1iA1 LEU 182 HD23 -0.14 -0.03 0.07 -0.04 0.89 0.75 2c1iA1 THR 183 H 0.07 0.62 -0.07 -0.55 8.28 8.36 2c1iA1 THR 183 HA 0.06 0.03 0.47 -0.75 4.39 4.20 2c1iA1 THR 183 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 2c1iA1 THR 183 HG23 0.04 0.04 0.14 -0.04 1.22 1.40 2c1iA1 SER 184 H 0.07 0.47 -0.15 -0.55 8.46 8.31 2c1iA1 SER 184 HA 0.03 -0.02 0.45 -0.75 4.49 4.20 2c1iA1 SER 184 HB2 0.07 0.13 0.11 -0.04 3.95 4.21 2c1iA1 SER 184 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 2c1iA1 PHE 185 H 0.21 0.39 -0.42 -0.55 8.34 7.97 2c1iA1 PHE 185 HA 0.01 0.02 0.40 -0.75 4.62 4.29 2c1iA1 PHE 185 HB2 0.02 0.08 0.10 -0.04 3.15 3.31 2c1iA1 PHE 185 HB3 0.01 0.18 0.13 -0.04 3.06 3.33 2c1iA1 PHE 185 HD2 0.01 0.03 0.05 -0.04 7.28 7.32 2c1iA1 PHE 185 HE2 0.00 0.05 0.10 -0.04 7.38 7.49 2c1iA1 PHE 185 HZ 0.00 -0.03 0.09 -0.04 7.32 7.33 2c1iA1 ASP 207 HA -0.01 -0.03 0.21 -0.75 4.63 4.04 2c1iA1 ASP 207 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.69 2c1iA1 ASP 207 HB3 -0.03 -0.13 0.01 -0.04 2.70 2.51 2c1iA1 LEU 208 H -0.23 0.13 0.09 -0.55 8.37 7.81 2c1iA1 LEU 208 HA -1.29 0.16 0.37 -0.75 4.35 2.83 2c1iA1 LEU 208 HB2 -0.48 0.04 0.13 -0.04 1.64 1.29 2c1iA1 LEU 208 HB3 -0.34 -0.08 0.04 -0.04 1.64 1.22 2c1iA1 LEU 208 HG -0.59 0.05 -0.00 -0.04 1.64 1.06 2c1iA1 LEU 208 HD13 -0.32 -0.02 -0.26 -0.04 0.93 0.29 2c1iA1 LEU 208 HD23 -1.65 0.03 -0.01 -0.04 0.89 -0.79 2c1iA1 SER 209 H -0.13 0.09 -0.15 -0.55 8.46 7.72 2c1iA1 SER 209 HA -0.08 -0.18 0.47 -0.75 4.49 3.95 2c1iA1 SER 209 HB2 -0.03 0.04 0.04 -0.04 3.95 3.95 2c1iA1 SER 209 HB3 -0.08 -0.05 0.07 -0.04 3.93 3.83 2c1iA1 ALA 210 H 0.09 0.40 -0.49 -0.55 8.40 7.85 2c1iA1 ALA 210 HA 0.13 0.11 0.60 -0.75 4.34 4.43 2c1iA1 ALA 210 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 2c1iA1 TRP 211 H 0.36 0.27 -0.28 -0.55 7.97 7.78 2c1iA1 TRP 211 HA 0.07 0.02 0.48 -0.75 4.62 4.44 2c1iA1 TRP 211 HB2 0.01 0.10 0.15 -0.04 3.23 3.46 2c1iA1 TRP 211 HB3 0.06 0.03 -0.09 -0.04 3.23 3.19 2c1iA1 TRP 211 HD1 0.01 0.13 -0.11 -0.04 7.22 7.20 2c1iA1 TRP 211 HE1 -0.01 0.01 -0.14 -0.04 10.20 10.02 2c1iA1 TRP 211 HE3 -0.06 0.02 -0.12 -0.04 7.59 7.39 2c1iA1 TRP 211 HZ2 -0.03 -0.01 0.02 -0.04 7.44 7.38 2c1iA1 TRP 211 HZ3 -0.09 0.01 -0.17 -0.04 7.13 6.84 2c1iA1 TRP 211 HH2 -0.05 0.00 -0.10 -0.04 7.19 7.00 2c1iA1 ASN 212 H 0.17 0.10 0.25 -0.55 8.53 8.50 2c1iA1 ASN 212 HA 0.30 0.12 0.71 -0.75 4.76 5.13 2c1iA1 ASN 212 HB2 0.19 -0.14 0.24 -0.04 2.88 3.12 2c1iA1 ASN 212 HB3 0.27 0.04 0.06 -0.04 2.79 3.12 2c1iA1 ASN 212 HD21 0.04 0.03 0.07 -0.04 7.03 7.14 2c1iA1 ASN 212 HD22 0.06 -0.06 0.10 -0.04 7.74 7.80 2c1iA1 PHE 213 H 0.29 0.25 0.25 -0.55 8.34 8.59 2c1iA1 PHE 213 HA 0.04 0.27 0.90 -0.75 4.62 5.07 2c1iA1 PHE 213 HB2 0.07 0.10 0.12 -0.04 3.15 3.40 2c1iA1 PHE 213 HB3 0.17 -0.03 -0.38 -0.04 3.06 2.78 2c1iA1 PHE 213 HD2 0.11 0.19 -0.15 -0.04 7.28 7.40 2c1iA1 PHE 213 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.13 2c1iA1 PHE 213 HZ -0.09 -0.02 -0.26 -0.04 7.32 6.92 2c1iA1 ASP 214 H 0.12 0.63 0.37 -0.55 8.40 8.97 2c1iA1 ASP 214 HA 0.05 0.14 0.59 -0.75 4.63 4.66 2c1iA1 ASP 214 HB2 0.23 0.00 -0.10 -0.04 2.71 2.81 2c1iA1 ASP 214 HB3 0.11 -0.01 -0.10 -0.04 2.70 2.67 2c1iA1 TYR 215 H 0.19 0.33 0.18 -0.55 8.29 8.43 2c1iA1 TYR 215 HA 0.09 0.28 1.00 -0.75 4.56 5.18 2c1iA1 TYR 215 HB2 0.15 -0.03 -0.15 -0.04 3.06 2.99 2c1iA1 TYR 215 HB3 0.06 0.22 0.13 -0.04 2.98 3.34 2c1iA1 TYR 215 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.00 2c1iA1 TYR 215 HE2 0.05 -0.06 -0.11 -0.04 6.85 6.69 2c1iA1 LYS 216 H -0.40 0.62 0.20 -0.55 8.42 8.29 2c1iA1 LYS 216 HA 0.02 0.00 0.40 -0.75 4.32 3.98 2c1iA1 LYS 216 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2c1iA1 LYS 216 HB3 0.04 0.17 0.13 -0.04 1.79 2.08 2c1iA1 LYS 216 HG2 -0.01 -0.07 -0.37 -0.04 1.46 0.97 2c1iA1 LYS 216 HG3 -0.03 0.02 -0.15 -0.04 1.46 1.26 2c1iA1 LYS 216 HD2 0.05 0.03 -0.12 -0.04 1.69 1.61 2c1iA1 LYS 216 HD3 0.04 0.03 -0.14 -0.04 1.68 1.56 2c1iA1 LYS 216 HE2 0.01 0.00 -0.12 -0.04 2.99 2.85 2c1iA1 LYS 216 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.87 2c1iA1 ASP 217 H 0.01 0.14 0.13 -0.55 8.40 8.14 2c1iA1 ASP 217 HA 0.02 0.01 0.34 -0.75 4.63 4.24 2c1iA1 ASP 217 HB2 0.00 -0.02 -0.10 -0.04 2.71 2.56 2c1iA1 ASP 217 HB3 -0.02 0.19 -0.03 -0.04 2.70 2.80 2c1iA1 SER 218 H -0.06 0.02 -0.19 -0.55 8.46 7.68 2c1iA1 SER 218 HA 0.05 -0.02 0.24 -0.75 4.49 4.00 2c1iA1 SER 218 HB2 0.03 0.27 -0.04 -0.04 3.95 4.17 2c1iA1 SER 218 HB3 0.08 -0.07 0.17 -0.04 3.93 4.07 2c1iA1 GLN 219 H -0.42 0.22 -0.36 -0.55 8.47 7.37 2c1iA1 GLN 219 HA -0.07 0.12 1.01 -0.75 4.36 4.66 2c1iA1 GLN 219 HB2 -0.12 0.06 -0.10 -0.04 2.15 1.95 2c1iA1 GLN 219 HB3 -0.05 -0.00 -0.22 -0.04 2.02 1.71 2c1iA1 GLN 219 HG2 -0.01 -0.06 -0.27 -0.04 2.40 2.01 2c1iA1 GLN 219 HG3 -0.05 0.18 -0.40 -0.04 2.39 2.08 2c1iA1 GLN 219 HE21 0.00 -0.05 -0.07 -0.04 6.97 6.81 2c1iA1 GLN 219 HE22 -0.02 0.12 -0.03 -0.04 7.69 7.71 2c1iA1 ILE 220 H 0.02 0.63 0.23 -0.55 8.25 8.58 2c1iA1 ILE 220 HA 0.03 0.16 0.94 -0.75 4.18 4.56 2c1iA1 ILE 220 HB 0.03 0.02 0.09 -0.04 1.89 1.98 2c1iA1 ILE 220 HG12 0.25 0.01 -0.05 -0.04 1.49 1.66 2c1iA1 ILE 220 HG13 0.17 -0.10 -0.10 -0.04 1.21 1.13 2c1iA1 ILE 220 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 2c1iA1 ILE 220 HD13 -0.12 0.00 -0.09 -0.04 0.88 0.63 2c1iA1 ILE 221 H 0.04 0.72 0.29 -0.55 8.25 8.75 2c1iA1 ILE 221 HA -0.17 0.39 0.95 -0.75 4.18 4.60 2c1iA1 ILE 221 HB -0.11 -0.15 0.01 -0.04 1.89 1.59 2c1iA1 ILE 221 HG12 -0.10 0.04 -0.27 -0.04 1.49 1.12 2c1iA1 ILE 221 HG13 -0.08 -0.02 -0.33 -0.04 1.21 0.73 2c1iA1 ILE 221 HG23 -0.48 0.00 -0.27 -0.04 0.93 0.15 2c1iA1 ILE 221 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.64 2c1iA1 LEU 222 H -0.26 0.82 0.36 -0.55 8.37 8.74 2c1iA1 LEU 222 HA -0.12 0.22 1.01 -0.75 4.35 4.71 2c1iA1 LEU 222 HB2 -0.18 0.04 0.09 -0.04 1.64 1.55 2c1iA1 LEU 222 HB3 -0.21 0.02 -0.06 -0.04 1.64 1.35 2c1iA1 LEU 222 HG 0.13 0.01 -0.09 -0.04 1.64 1.65 2c1iA1 LEU 222 HD13 0.03 -0.01 -0.39 -0.04 0.93 0.52 2c1iA1 LEU 222 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 2c1iA1 TYR 223 H -0.01 0.47 0.15 -0.55 8.29 8.34 2c1iA1 TYR 223 HA -0.05 0.26 1.06 -0.75 4.56 5.07 2c1iA1 TYR 223 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 2c1iA1 TYR 223 HB3 -0.02 0.05 0.06 -0.04 2.98 3.03 2c1iA1 TYR 223 HD2 0.02 0.03 -0.21 -0.04 7.15 6.94 2c1iA1 TYR 223 HE2 0.01 0.02 -0.28 -0.04 6.85 6.56 2c1iA1 GLU 233 HA -0.02 0.12 0.25 -0.75 4.29 3.88 2c1iA1 GLU 233 HB2 -0.26 -0.03 -0.05 -0.04 2.09 1.71 2c1iA1 GLU 233 HB3 0.23 -0.06 0.05 -0.04 1.99 2.16 2c1iA1 GLU 233 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.20 2c1iA1 GLU 233 HG3 -0.08 -0.04 -0.47 -0.04 2.34 1.71 2c1iA1 ILE 234 H -0.27 0.45 0.17 -0.55 8.25 8.05 2c1iA1 ILE 234 HA -0.63 0.17 0.87 -0.75 4.18 3.83 2c1iA1 ILE 234 HB -0.32 -0.12 0.07 -0.04 1.89 1.48 2c1iA1 ILE 234 HG12 -0.33 0.08 -0.08 -0.04 1.49 1.12 2c1iA1 ILE 234 HG13 -0.20 -0.01 -0.72 -0.04 1.21 0.24 2c1iA1 ILE 234 HG23 -1.00 0.00 -0.11 -0.04 0.93 -0.22 2c1iA1 ILE 234 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 2c1iA1 ALA 235 H -0.48 0.25 0.11 -0.55 8.40 7.74 2c1iA1 ALA 235 HA -0.13 0.22 0.91 -0.75 4.34 4.59 2c1iA1 ALA 235 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.31 2c1iA1 LEU 236 H -0.02 0.64 0.24 -0.55 8.37 8.69 2c1iA1 LEU 236 HA 0.09 0.23 0.87 -0.75 4.35 4.79 2c1iA1 LEU 236 HB2 0.22 -0.08 0.07 -0.04 1.64 1.81 2c1iA1 LEU 236 HB3 0.29 0.03 -0.03 -0.04 1.64 1.88 2c1iA1 LEU 236 HG 0.01 0.09 -0.32 -0.04 1.64 1.38 2c1iA1 LEU 236 HD13 -0.07 -0.02 -0.24 -0.04 0.93 0.55 2c1iA1 LEU 236 HD23 0.25 -0.02 -0.14 -0.04 0.89 0.94 2c1iA1 PRO 237 HA 0.01 0.20 0.67 -0.51 4.44 4.80 2c1iA1 PRO 237 HB2 -0.08 -0.17 0.05 -0.04 2.28 2.04 2c1iA1 PRO 237 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 2c1iA1 PRO 237 HG2 -0.06 -0.02 0.13 -0.04 2.03 2.05 2c1iA1 PRO 237 HG3 -0.01 0.10 0.10 -0.04 2.03 2.19 2c1iA1 PRO 237 HD2 0.07 0.15 0.27 -0.04 3.68 4.14 2c1iA1 PRO 237 HD3 0.06 0.19 0.14 -0.04 3.65 4.00 2c1iA1 VAL 238 H 0.02 0.77 0.40 -0.55 8.24 8.88 2c1iA1 VAL 238 HA 0.34 0.10 0.36 -0.75 4.13 4.18 2c1iA1 VAL 238 HB 0.19 -0.01 -0.18 -0.04 2.12 2.07 2c1iA1 VAL 238 HG13 0.15 0.04 -0.05 -0.04 0.97 1.06 2c1iA1 VAL 238 HG23 0.37 -0.01 -0.09 -0.04 0.95 1.19 2c1iA1 SER 239 H -0.25 0.14 -0.18 -0.55 8.46 7.62 2c1iA1 SER 239 HA -2.01 0.04 0.33 -0.75 4.49 2.10 2c1iA1 SER 239 HB2 -0.21 0.02 0.03 -0.04 3.95 3.74 2c1iA1 SER 239 HB3 -0.25 0.08 -0.03 -0.04 3.93 3.69 2c1iA1 ALA 240 H -0.31 0.29 -0.36 -0.55 8.40 7.47 2c1iA1 ALA 240 HA -0.29 0.08 0.44 -0.75 4.34 3.82 2c1iA1 ALA 240 HB3 -0.63 0.04 0.05 -0.04 1.41 0.83 2c1iA1 PHE 241 H -0.16 0.50 -0.46 -0.55 8.34 7.66 2c1iA1 PHE 241 HA 0.03 0.20 0.86 -0.75 4.62 4.96 2c1iA1 PHE 241 HB2 0.21 0.09 -0.01 -0.04 3.15 3.39 2c1iA1 PHE 241 HB3 0.20 -0.10 0.04 -0.04 3.06 3.16 2c1iA1 PHE 241 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 2c1iA1 PHE 241 HE2 -0.00 0.02 -0.44 -0.04 7.38 6.92 2c1iA1 PHE 241 HZ 0.03 0.03 -0.11 -0.04 7.32 7.23 2c1iA1 PHE 242 H -0.09 0.48 -0.18 -0.55 8.34 8.00 2c1iA1 PHE 242 HA 0.07 -0.01 0.27 -0.75 4.62 4.19 2c1iA1 PHE 242 HB2 -0.76 0.16 0.13 -0.04 3.15 2.64 2c1iA1 PHE 242 HB3 -1.35 0.02 0.03 -0.04 3.06 1.72 2c1iA1 PHE 242 HD2 -0.07 0.02 -0.05 -0.04 7.28 7.14 2c1iA1 PHE 242 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.27 2c1iA1 PHE 242 HZ 0.14 -0.06 -0.08 -0.04 7.32 7.28 2c1iA1 ASP 243 H 0.12 0.16 -0.36 -0.55 8.40 7.77 2c1iA1 ASP 243 HA 0.32 0.10 0.38 -0.75 4.63 4.68 2c1iA1 ASP 243 HB2 0.12 0.00 -0.02 -0.04 2.71 2.77 2c1iA1 ASP 243 HB3 0.14 -0.01 0.00 -0.04 2.70 2.79 2c1iA1 VAL 244 H 0.25 0.54 -0.34 -0.55 8.24 8.14 2c1iA1 VAL 244 HA 0.17 0.22 0.95 -0.75 4.13 4.71 2c1iA1 VAL 244 HB 0.09 -0.18 0.16 -0.04 2.12 2.16 2c1iA1 VAL 244 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2c1iA1 VAL 244 HG23 0.11 -0.00 -0.09 -0.04 0.95 0.93 2c1iA1 ILE 245 H 0.29 0.29 -0.07 -0.55 8.25 8.21 2c1iA1 ILE 245 HA 0.22 0.10 0.56 -0.75 4.18 4.30 2c1iA1 ILE 245 HB 0.37 0.09 -0.10 -0.04 1.89 2.21 2c1iA1 ILE 245 HG12 0.08 -0.08 -0.19 -0.04 1.49 1.26 2c1iA1 ILE 245 HG13 -0.08 0.17 -0.01 -0.04 1.21 1.25 2c1iA1 ILE 245 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2c1iA1 ILE 245 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 2c1iA1 GLN 246 H -0.05 0.94 0.39 -0.55 8.47 9.20 2c1iA1 GLN 246 HA -0.01 0.09 0.73 -0.75 4.36 4.41 2c1iA1 GLN 246 HB2 0.06 0.01 -0.31 -0.04 2.15 1.87 2c1iA1 GLN 246 HB3 0.19 0.06 0.10 -0.04 2.02 2.33 2c1iA1 GLN 246 HG2 0.19 0.09 -0.05 -0.04 2.40 2.59 2c1iA1 GLN 246 HG3 -0.01 -0.21 -0.09 -0.04 2.39 2.04 2c1iA1 GLN 246 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2c1iA1 GLN 246 HE22 -0.05 -0.09 -0.02 -0.04 7.69 7.49 2c1iA1 SER 247 H -0.25 0.31 0.01 -0.55 8.46 7.99 2c1iA1 SER 247 HA -0.32 0.05 0.16 -0.75 4.49 3.61 2c1iA1 SER 247 HB2 -0.84 -0.02 0.06 -0.04 3.95 3.12 2c1iA1 SER 247 HB3 -1.62 0.10 0.05 -0.04 3.93 2.41 2c1iA1 SER 248 H -0.17 0.09 -0.36 -0.55 8.46 7.47 2c1iA1 SER 248 HA -0.17 0.09 0.44 -0.75 4.49 4.09 2c1iA1 SER 248 HB2 -0.25 0.01 0.04 -0.04 3.95 3.72 2c1iA1 SER 248 HB3 -0.18 -0.01 0.05 -0.04 3.93 3.76 2c1iA1 TYR 249 H -0.04 0.43 -0.32 -0.55 8.29 7.80 2c1iA1 TYR 249 HA -0.13 0.18 0.65 -0.75 4.56 4.50 2c1iA1 TYR 249 HB2 -0.16 0.18 0.07 -0.04 3.06 3.12 2c1iA1 TYR 249 HB3 -0.21 -0.14 0.09 -0.04 2.98 2.69 2c1iA1 TYR 249 HD2 -0.16 0.13 0.01 -0.04 7.15 7.10 2c1iA1 TYR 249 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.77 2c1iA1 LEU 250 H -0.09 0.53 -0.34 -0.55 8.37 7.93 2c1iA1 LEU 250 HA -0.06 0.02 0.63 -0.75 4.35 4.18 2c1iA1 LEU 250 HB2 -0.07 0.15 0.06 -0.04 1.64 1.75 2c1iA1 LEU 250 HB3 0.03 -0.17 -0.12 -0.04 1.64 1.34 2c1iA1 LEU 250 HG -0.09 0.02 -0.04 -0.04 1.64 1.48 2c1iA1 LEU 250 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.71 2c1iA1 LEU 250 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 2c1iA1 LEU 251 H -0.01 0.16 0.19 -0.55 8.37 8.17 2c1iA1 LEU 251 HA -0.01 0.22 0.68 -0.75 4.35 4.48 2c1iA1 LEU 251 HB2 0.04 -0.02 0.12 -0.04 1.64 1.74 2c1iA1 LEU 251 HB3 0.02 -0.12 0.18 -0.04 1.64 1.68 2c1iA1 LEU 251 HG -0.02 0.05 -0.20 -0.04 1.64 1.43 2c1iA1 LEU 251 HD13 0.03 0.02 -0.11 -0.04 0.93 0.82 2c1iA1 LEU 251 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2c1iA1 GLU 252 H 0.02 0.17 0.13 -0.55 8.60 8.38 2c1iA1 GLU 252 HA 0.02 0.14 0.11 -0.75 4.29 3.81 2c1iA1 GLU 252 HB2 0.01 0.06 0.13 -0.04 2.09 2.26 2c1iA1 GLU 252 HB3 0.03 -0.05 0.18 -0.04 1.99 2.11 2c1iA1 GLU 252 HG2 0.03 0.00 -0.21 -0.04 2.34 2.12 2c1iA1 GLU 252 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 2c1iA1 LYS 253 H 0.06 0.05 -0.13 -0.55 8.42 7.85 2c1iA1 LYS 253 HA 0.06 0.14 0.24 -0.75 4.32 4.01 2c1iA1 LYS 253 HB2 0.06 0.01 0.10 -0.04 1.87 2.00 2c1iA1 LYS 253 HB3 0.09 -0.06 0.08 -0.04 1.79 1.86 2c1iA1 LYS 253 HG2 0.06 0.04 -0.00 -0.04 1.46 1.52 2c1iA1 LYS 253 HG3 0.09 0.02 -0.10 -0.04 1.46 1.42 2c1iA1 LYS 253 HD2 0.06 -0.02 0.07 -0.04 1.69 1.76 2c1iA1 LYS 253 HD3 0.06 0.06 0.00 -0.04 1.68 1.76 2c1iA1 LYS 253 HE2 0.08 0.07 -0.02 -0.04 2.99 3.08 2c1iA1 LYS 253 HE3 0.10 -0.05 -0.06 -0.04 2.99 2.95 2c1iA1 ASP 254 H 0.11 0.03 -0.11 -0.55 8.40 7.89 2c1iA1 ASP 254 HA 0.21 0.07 0.49 -0.75 4.63 4.65 2c1iA1 ASP 254 HB2 0.13 0.00 0.09 -0.04 2.71 2.90 2c1iA1 ASP 254 HB3 0.25 0.05 0.03 -0.04 2.70 2.99 2c1iA1 ALA 255 H 0.06 0.58 -0.35 -0.55 8.40 8.14 2c1iA1 ALA 255 HA 0.02 0.03 0.37 -0.75 4.34 4.01 2c1iA1 ALA 255 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 2c1iA1 ALA 256 H 0.06 0.49 -0.14 -0.55 8.40 8.27 2c1iA1 ALA 256 HA 0.05 0.03 0.49 -0.75 4.34 4.15 2c1iA1 ALA 256 HB3 0.06 0.03 0.12 -0.04 1.41 1.57 2c1iA1 LEU 257 H 0.13 0.40 -0.11 -0.55 8.37 8.24 2c1iA1 LEU 257 HA 0.16 0.04 0.47 -0.75 4.35 4.27 2c1iA1 LEU 257 HB2 0.34 0.08 0.18 -0.04 1.64 2.20 2c1iA1 LEU 257 HB3 0.42 -0.02 0.03 -0.04 1.64 2.03 2c1iA1 LEU 257 HG 0.15 0.11 0.05 -0.04 1.64 1.91 2c1iA1 LEU 257 HD13 0.19 -0.03 -0.02 -0.04 0.93 1.02 2c1iA1 LEU 257 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 2c1iA1 TYR 258 H 0.06 0.61 -0.09 -0.55 8.29 8.31 2c1iA1 TYR 258 HA -0.73 0.01 0.44 -0.75 4.56 3.52 2c1iA1 TYR 258 HB2 -0.68 -0.02 0.10 -0.04 3.06 2.42 2c1iA1 TYR 258 HB3 -0.21 0.11 0.17 -0.04 2.98 3.00 2c1iA1 TYR 258 HD2 -0.65 0.00 -0.07 -0.04 7.15 6.39 2c1iA1 TYR 258 HE2 -0.05 0.13 0.02 -0.04 6.85 6.91 2c1iA1 GLN 259 H 0.08 0.61 -0.11 -0.55 8.47 8.51 2c1iA1 GLN 259 HA 0.02 -0.01 0.39 -0.75 4.36 4.00 2c1iA1 GLN 259 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 2c1iA1 GLN 259 HB3 0.05 0.11 0.21 -0.04 2.02 2.34 2c1iA1 GLN 259 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 2c1iA1 GLN 259 HG3 0.04 -0.03 -0.19 -0.04 2.39 2.17 2c1iA1 GLN 259 HE21 -0.08 -0.01 0.00 -0.04 6.97 6.84 2c1iA1 GLN 259 HE22 -0.04 -0.02 0.06 -0.04 7.69 7.65 2c1iA1 SER 260 H 0.07 0.57 -0.14 -0.55 8.46 8.41 2c1iA1 SER 260 HA 0.05 0.01 0.49 -0.75 4.49 4.29 2c1iA1 SER 260 HB2 0.12 0.15 0.22 -0.04 3.95 4.39 2c1iA1 SER 260 HB3 0.08 -0.03 0.04 -0.04 3.93 3.98 2c1iA1 TYR 261 H 0.16 0.55 -0.08 -0.55 8.29 8.37 2c1iA1 TYR 261 HA 0.04 0.01 0.43 -0.75 4.56 4.29 2c1iA1 TYR 261 HB2 0.28 -0.05 0.11 -0.04 3.06 3.36 2c1iA1 TYR 261 HB3 -0.21 0.11 0.25 -0.04 2.98 3.08 2c1iA1 TYR 261 HD2 -0.30 0.05 -0.02 -0.04 7.15 6.85 2c1iA1 TYR 261 HE2 0.09 0.03 -0.09 -0.04 6.85 6.84 2c1iA1 PHE 262 H -0.03 0.64 -0.11 -0.55 8.34 8.29 2c1iA1 PHE 262 HA -0.37 0.00 0.40 -0.75 4.62 3.90 2c1iA1 PHE 262 HB2 -0.45 -0.00 0.09 -0.04 3.15 2.74 2c1iA1 PHE 262 HB3 -0.16 0.10 0.18 -0.04 3.06 3.14 2c1iA1 PHE 262 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.12 2c1iA1 PHE 262 HE2 -0.13 -0.01 -0.03 -0.04 7.38 7.18 2c1iA1 PHE 262 HZ -0.39 -0.01 -0.01 -0.04 7.32 6.86 2c1iA1 ASP 263 H 0.08 0.63 -0.07 -0.55 8.40 8.49 2c1iA1 ASP 263 HA 0.06 0.01 0.38 -0.75 4.63 4.33 2c1iA1 ASP 263 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 2c1iA1 ASP 263 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 2c1iA1 LYS 264 H -0.07 0.58 -0.15 -0.55 8.42 8.22 2c1iA1 LYS 264 HA -0.06 0.02 0.50 -0.75 4.32 4.02 2c1iA1 LYS 264 HB2 -0.09 0.11 0.19 -0.04 1.87 2.04 2c1iA1 LYS 264 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.68 2c1iA1 LYS 264 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2c1iA1 LYS 264 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 2c1iA1 LYS 264 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 2c1iA1 LYS 264 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 2c1iA1 LYS 264 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2c1iA1 LYS 264 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.90 2c1iA1 LYS 265 H -0.36 0.55 -0.11 -0.55 8.42 7.94 2c1iA1 LYS 265 HA -0.29 -0.01 0.43 -0.75 4.32 3.69 2c1iA1 LYS 265 HB2 -0.76 0.04 0.13 -0.04 1.87 1.25 2c1iA1 LYS 265 HB3 -0.58 0.10 0.14 -0.04 1.79 1.41 2c1iA1 LYS 265 HG2 -0.45 -0.05 -0.03 -0.04 1.46 0.90 2c1iA1 LYS 265 HG3 -0.45 0.01 0.04 -0.04 1.46 1.02 2c1iA1 LYS 265 HD2 -0.22 0.00 0.02 -0.04 1.69 1.45 2c1iA1 LYS 265 HD3 -0.34 -0.03 -0.02 -0.04 1.68 1.25 2c1iA1 LYS 265 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 2c1iA1 LYS 265 HE3 -0.15 0.01 -0.00 -0.04 2.99 2.80 2c1iA1 HIS 266 H -0.21 0.37 -0.38 -0.55 8.41 7.65 2c1iA1 HIS 266 HA -0.22 0.09 0.69 -0.75 4.63 4.44 2c1iA1 HIS 266 HB2 -0.31 0.07 0.11 -0.04 3.26 3.09 2c1iA1 HIS 266 HB3 -0.18 -0.07 0.17 -0.04 3.20 3.07 2c1iA1 HIS 266 HD2 -0.16 -0.02 0.02 -0.04 6.97 6.77 2c1iA1 HIS 266 HE1 -0.67 -0.05 -0.02 -0.04 7.75 6.96 2c1iA1 GLN 267 H -0.13 0.41 -0.43 -0.55 8.47 7.78 2c1iA1 GLN 267 HA -0.06 -0.02 0.59 -0.75 4.36 4.12 2c1iA1 GLN 267 HB2 -0.08 0.40 0.25 -0.04 2.15 2.69 2c1iA1 GLN 267 HB3 -0.05 -0.10 0.01 -0.04 2.02 1.83 2c1iA1 GLN 267 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.32 2c1iA1 GLN 267 HG3 -0.04 0.06 0.05 -0.04 2.39 2.42 2c1iA1 GLN 267 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 2c1iA1 GLN 267 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2c1iA1 LYS 268 H -0.10 0.15 0.15 -0.55 8.42 8.07 2c1iA1 LYS 268 HA -0.20 0.06 0.41 -0.75 4.32 3.84 2c1iA1 LYS 268 HB2 -0.23 0.07 0.26 -0.04 1.87 1.94 2c1iA1 LYS 268 HB3 -0.64 -0.03 0.02 -0.04 1.79 1.09 2c1iA1 LYS 268 HG2 -0.29 -0.04 -0.06 -0.04 1.46 1.02 2c1iA1 LYS 268 HG3 -0.18 0.07 0.08 -0.04 1.46 1.39 2c1iA1 LYS 268 HD2 -0.21 -0.05 0.04 -0.04 1.69 1.42 2c1iA1 LYS 268 HD3 -0.35 0.11 -0.05 -0.04 1.68 1.34 2c1iA1 LYS 268 HE2 -1.13 -0.04 -0.16 -0.04 2.99 1.62 2c1iA1 LYS 268 HE3 -0.50 -0.09 -0.06 -0.04 2.99 2.30 2c1iA1 VAL 269 H -0.02 0.36 0.28 -0.55 8.24 8.30 2c1iA1 VAL 269 HA 0.01 0.35 1.10 -0.75 4.13 4.84 2c1iA1 VAL 269 HB -0.00 -0.00 0.01 -0.04 2.12 2.08 2c1iA1 VAL 269 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 2c1iA1 VAL 269 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2c1iA1 VAL 270 H -0.09 0.62 0.38 -0.55 8.24 8.60 2c1iA1 VAL 270 HA -0.06 0.21 0.72 -0.75 4.13 4.25 2c1iA1 VAL 270 HB -0.30 0.08 -0.18 -0.04 2.12 1.68 2c1iA1 VAL 270 HG13 -0.78 0.00 -0.17 -0.04 0.97 -0.02 2c1iA1 VAL 270 HG23 -0.22 -0.03 -0.15 -0.04 0.95 0.51 2c1iA1 ALA 271 H -0.03 0.69 0.27 -0.55 8.40 8.78 2c1iA1 ALA 271 HA 0.05 0.33 1.00 -0.75 4.34 4.97 2c1iA1 ALA 271 HB3 0.02 -0.03 -0.03 -0.04 1.41 1.33 2c1iA1 LEU 272 H 0.12 0.28 0.19 -0.55 8.37 8.41 2c1iA1 LEU 272 HA -0.14 0.08 0.81 -0.75 4.35 4.34 2c1iA1 LEU 272 HB2 0.03 0.05 0.13 -0.04 1.64 1.80 2c1iA1 LEU 272 HB3 -0.31 -0.04 -0.06 -0.04 1.64 1.19 2c1iA1 LEU 272 HG 0.56 0.06 -0.06 -0.04 1.64 2.16 2c1iA1 LEU 272 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2c1iA1 LEU 272 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 2c1iA1 THR 273 H -0.40 0.49 0.36 -0.55 8.28 8.17 2c1iA1 THR 273 HA -0.29 0.27 1.11 -0.75 4.39 4.72 2c1iA1 THR 273 HB 0.13 -0.03 0.04 -0.04 4.32 4.42 2c1iA1 THR 273 HG23 0.06 0.01 -0.29 -0.04 1.22 0.96 2c1iA1 PHE 274 H -0.19 0.57 0.41 -0.55 8.34 8.58 2c1iA1 PHE 274 HA -0.25 0.23 0.92 -0.75 4.62 4.76 2c1iA1 PHE 274 HB2 -0.66 0.01 0.07 -0.04 3.15 2.54 2c1iA1 PHE 274 HB3 -0.15 -0.14 -0.08 -0.04 3.06 2.65 2c1iA1 PHE 274 HD2 -0.71 -0.05 -0.29 -0.04 7.28 6.19 2c1iA1 PHE 274 HE2 -0.21 0.03 -0.21 -0.04 7.38 6.94 2c1iA1 PHE 274 HZ -0.13 0.06 -0.17 -0.04 7.32 7.05 2c1iA1 ASN 275 H -0.26 0.59 0.49 -0.55 8.53 8.80 2c1iA1 ASN 275 HA -0.15 0.29 0.98 -0.75 4.76 5.12 2c1iA1 ASN 275 HB2 -0.53 -0.03 0.15 -0.04 2.88 2.43 2c1iA1 ASN 275 HB3 -0.23 0.03 -0.02 -0.04 2.79 2.54 2c1iA1 ASN 275 HD21 -0.41 0.07 -0.07 -0.04 7.03 6.57 2c1iA1 ASN 275 HD22 -0.26 -0.07 -0.03 -0.04 7.74 7.34 2c1iA1 ASP 276 H 0.02 0.62 0.31 -0.55 8.40 8.81 2c1iA1 ASP 276 HA 0.23 0.07 0.33 -0.75 4.63 4.50 2c1iA1 ASP 276 HB2 0.09 0.07 0.03 -0.04 2.71 2.87 2c1iA1 ASP 276 HB3 0.03 0.03 0.11 -0.04 2.70 2.84 2c1iA1 GLY 277 H 0.08 0.06 -0.31 -0.55 8.43 7.71 2c1iA1 GLY 277 HA2 -0.01 0.22 0.24 -0.51 4.01 3.95 2c1iA1 GLY 277 HA3 0.02 -0.06 0.22 -0.51 4.01 3.68 2c1iA1 PRO 278 HA -0.05 -0.02 0.33 -0.51 4.44 4.18 2c1iA1 PRO 278 HB2 -0.09 -0.00 -0.15 -0.04 2.28 2.00 2c1iA1 PRO 278 HB3 -0.11 0.03 -0.02 -0.04 2.02 1.87 2c1iA1 PRO 278 HG2 -0.07 0.21 0.01 -0.04 2.03 2.14 2c1iA1 PRO 278 HG3 -0.08 0.03 -0.01 -0.04 2.03 1.93 2c1iA1 PRO 278 HD2 -0.08 0.16 0.28 -0.04 3.68 4.00 2c1iA1 PRO 278 HD3 -0.06 0.03 0.03 -0.04 3.65 3.61 2c1iA1 ASN 279 H -0.07 0.14 0.13 -0.55 8.53 8.18 2c1iA1 ASN 279 HA -0.06 0.37 0.97 -0.75 4.76 5.28 2c1iA1 ASN 279 HB2 -0.07 0.13 -0.01 -0.04 2.88 2.89 2c1iA1 ASN 279 HB3 -0.06 -0.02 0.24 -0.04 2.79 2.90 2c1iA1 ASN 279 HD21 -0.10 0.04 0.02 -0.04 7.03 6.94 2c1iA1 ASN 279 HD22 -0.14 0.07 0.12 -0.04 7.74 7.75 2c1iA1 PRO 280 HA -0.06 0.06 0.37 -0.51 4.44 4.30 2c1iA1 PRO 280 HB2 -0.04 0.06 0.00 -0.04 2.28 2.26 2c1iA1 PRO 280 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 2c1iA1 PRO 280 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 2c1iA1 PRO 280 HG3 -0.04 0.12 0.07 -0.04 2.03 2.14 2c1iA1 PRO 280 HD2 -0.05 0.12 0.23 -0.04 3.68 3.95 2c1iA1 PRO 280 HD3 -0.05 0.25 0.08 -0.04 3.65 3.89 2c1iA1 ALA 281 H -0.05 0.07 -0.40 -0.55 8.40 7.48 2c1iA1 ALA 281 HA -0.03 0.20 0.61 -0.75 4.34 4.36 2c1iA1 ALA 281 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2c1iA1 THR 282 H -0.06 0.26 -0.10 -0.55 8.28 7.83 2c1iA1 THR 282 HA -0.04 0.18 0.86 -0.75 4.39 4.63 2c1iA1 THR 282 HB -0.04 -0.07 -0.23 -0.04 4.32 3.95 2c1iA1 THR 282 HG23 -0.03 -0.02 -0.49 -0.04 1.22 0.64 2c1iA1 THR 283 H -0.07 0.52 0.29 -0.55 8.28 8.47 2c1iA1 THR 283 HA -0.11 0.02 0.38 -0.75 4.39 3.93 2c1iA1 THR 283 HB -0.12 0.10 0.08 -0.04 4.32 4.35 2c1iA1 THR 283 HG23 -0.25 0.01 -0.06 -0.04 1.22 0.88 2c1iA1 PRO 284 HA -0.09 0.08 0.41 -0.51 4.44 4.34 2c1iA1 PRO 284 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.17 2c1iA1 PRO 284 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 2c1iA1 PRO 284 HG2 -0.05 0.22 0.05 -0.04 2.03 2.21 2c1iA1 PRO 284 HG3 -0.07 -0.00 0.02 -0.04 2.03 1.94 2c1iA1 PRO 284 HD2 -0.06 0.06 -0.31 -0.04 3.68 3.34 2c1iA1 PRO 284 HD3 -0.08 0.06 0.08 -0.04 3.65 3.67 2c1iA1 GLN 285 H -0.05 0.22 -0.37 -0.55 8.47 7.72 2c1iA1 GLN 285 HA -0.03 0.07 0.39 -0.75 4.36 4.03 2c1iA1 GLN 285 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2c1iA1 GLN 285 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 2c1iA1 GLN 285 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 2c1iA1 GLN 285 HG3 -0.01 0.01 -0.17 -0.04 2.39 2.17 2c1iA1 GLN 285 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2c1iA1 GLN 285 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 2c1iA1 VAL 286 H -0.09 0.42 -0.10 -0.55 8.24 7.93 2c1iA1 VAL 286 HA -0.09 0.04 0.43 -0.75 4.13 3.75 2c1iA1 VAL 286 HB -0.18 0.09 0.14 -0.04 2.12 2.13 2c1iA1 VAL 286 HG13 -0.56 -0.01 -0.17 -0.04 0.97 0.19 2c1iA1 VAL 286 HG23 -0.19 0.01 -0.06 -0.04 0.95 0.67 2c1iA1 LEU 287 H -0.10 0.57 -0.17 -0.55 8.37 8.12 2c1iA1 LEU 287 HA -0.05 0.02 0.34 -0.75 4.35 3.91 2c1iA1 LEU 287 HB2 -0.08 0.11 0.12 -0.04 1.64 1.75 2c1iA1 LEU 287 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.55 2c1iA1 LEU 287 HG -0.25 0.05 -0.01 -0.04 1.64 1.38 2c1iA1 LEU 287 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.55 2c1iA1 LEU 287 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.48 2c1iA1 GLU 288 H -0.03 0.51 -0.12 -0.55 8.60 8.42 2c1iA1 GLU 288 HA -0.00 0.04 0.47 -0.75 4.29 4.04 2c1iA1 GLU 288 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2c1iA1 GLU 288 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 2c1iA1 GLU 288 HG2 -0.01 -0.00 -0.17 -0.04 2.34 2.11 2c1iA1 GLU 288 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 2c1iA1 THR 289 H 0.01 0.58 -0.17 -0.55 8.28 8.15 2c1iA1 THR 289 HA 0.09 0.01 0.47 -0.75 4.39 4.20 2c1iA1 THR 289 HB 0.02 0.09 0.15 -0.04 4.32 4.53 2c1iA1 THR 289 HG23 0.13 -0.02 -0.18 -0.04 1.22 1.11 2c1iA1 LEU 290 H 0.03 0.64 -0.05 -0.55 8.37 8.45 2c1iA1 LEU 290 HA 0.06 -0.02 0.43 -0.75 4.35 4.07 2c1iA1 LEU 290 HB2 0.11 0.06 0.10 -0.04 1.64 1.86 2c1iA1 LEU 290 HB3 0.20 0.20 -0.06 -0.04 1.64 1.94 2c1iA1 LEU 290 HG -0.02 0.13 -0.02 -0.04 1.64 1.69 2c1iA1 LEU 290 HD13 -0.11 -0.05 -0.18 -0.04 0.93 0.54 2c1iA1 LEU 290 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.66 2c1iA1 ALA 291 H 0.07 0.52 -0.21 -0.55 8.40 8.24 2c1iA1 ALA 291 HA 0.05 0.08 0.48 -0.75 4.34 4.20 2c1iA1 ALA 291 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2c1iA1 LYS 292 H 0.01 0.49 -0.14 -0.55 8.42 8.23 2c1iA1 LYS 292 HA -0.10 -0.02 0.40 -0.75 4.32 3.85 2c1iA1 LYS 292 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 2c1iA1 LYS 292 HB3 -0.09 0.12 0.20 -0.04 1.79 1.98 2c1iA1 LYS 292 HG2 -0.72 0.02 -0.22 -0.04 1.46 0.51 2c1iA1 LYS 292 HG3 -0.24 -0.04 0.05 -0.04 1.46 1.19 2c1iA1 LYS 292 HD2 -0.11 -0.04 -0.00 -0.04 1.69 1.50 2c1iA1 LYS 292 HD3 -0.14 -0.01 0.00 -0.04 1.68 1.48 2c1iA1 LYS 292 HE2 -0.47 0.01 -0.04 -0.04 2.99 2.46 2c1iA1 LYS 292 HE3 -0.21 -0.00 -0.01 -0.04 2.99 2.72 2c1iA1 TYR 293 H 0.11 0.40 -0.31 -0.55 8.29 7.94 2c1iA1 TYR 293 HA -0.02 0.10 0.55 -0.75 4.56 4.43 2c1iA1 TYR 293 HB2 -0.08 0.06 0.06 -0.04 3.06 3.06 2c1iA1 TYR 293 HB3 -0.09 -0.03 0.08 -0.04 2.98 2.90 2c1iA1 TYR 293 HD2 -0.02 0.17 0.00 -0.04 7.15 7.26 2c1iA1 TYR 293 HE2 -0.00 -0.05 -0.01 -0.04 6.85 6.75 2c1iA1 ASP 294 H 0.03 0.33 -0.48 -0.55 8.40 7.74 2c1iA1 ASP 294 HA 0.02 0.02 0.31 -0.75 4.63 4.23 2c1iA1 ASP 294 HB2 0.01 0.00 -0.14 -0.04 2.71 2.54 2c1iA1 ASP 294 HB3 0.05 0.15 -0.10 -0.04 2.70 2.76 2c1iA1 ILE 295 H 0.05 0.53 0.00 -0.55 8.25 8.28 2c1iA1 ILE 295 HA 0.06 0.19 0.93 -0.75 4.18 4.60 2c1iA1 ILE 295 HB -0.09 -0.04 0.08 -0.04 1.89 1.80 2c1iA1 ILE 295 HG12 -0.14 0.02 -0.11 -0.04 1.49 1.22 2c1iA1 ILE 295 HG13 -0.05 -0.06 -0.27 -0.04 1.21 0.78 2c1iA1 ILE 295 HG23 -0.14 0.08 -0.17 -0.04 0.93 0.65 2c1iA1 ILE 295 HD13 -0.84 -0.02 -0.11 -0.04 0.88 -0.12 2c1iA1 LYS 296 H 0.12 0.18 0.08 -0.55 8.42 8.25 2c1iA1 LYS 296 HA 0.35 0.21 0.83 -0.75 4.32 4.96 2c1iA1 LYS 296 HB2 0.11 -0.10 -0.09 -0.04 1.87 1.75 2c1iA1 LYS 296 HB3 0.14 0.02 0.03 -0.04 1.79 1.94 2c1iA1 LYS 296 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.22 2c1iA1 LYS 296 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.41 2c1iA1 LYS 296 HD2 -0.40 -0.01 -0.21 -0.04 1.69 1.02 2c1iA1 LYS 296 HD3 -0.08 0.13 -0.35 -0.04 1.68 1.34 2c1iA1 LYS 296 HE2 -0.08 -0.05 -0.04 -0.04 2.99 2.78 2c1iA1 LYS 296 HE3 -0.16 0.18 -0.02 -0.04 2.99 2.94 2c1iA1 ALA 297 H 0.73 0.21 0.16 -0.55 8.40 8.96 2c1iA1 ALA 297 HA 0.09 0.25 0.75 -0.75 4.34 4.68 2c1iA1 ALA 297 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 2c1iA1 THR 298 H -0.13 0.58 0.36 -0.55 8.28 8.55 2c1iA1 THR 298 HA 0.01 0.27 1.08 -0.75 4.39 5.01 2c1iA1 THR 298 HB -0.07 0.04 0.12 -0.04 4.32 4.37 2c1iA1 THR 298 HG23 -0.40 -0.00 -0.18 -0.04 1.22 0.59 2c1iA1 PHE 299 H 0.08 0.79 0.36 -0.55 8.34 9.01 2c1iA1 PHE 299 HA 0.00 0.15 0.95 -0.75 4.62 4.96 2c1iA1 PHE 299 HB2 -0.10 0.05 0.16 -0.04 3.15 3.22 2c1iA1 PHE 299 HB3 -0.07 -0.05 -0.07 -0.04 3.06 2.84 2c1iA1 PHE 299 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.06 2c1iA1 PHE 299 HE2 -0.58 -0.00 -0.13 -0.04 7.38 6.62 2c1iA1 PHE 299 HZ -0.52 0.04 -0.18 -0.04 7.32 6.62 2c1iA1 PHE 300 H 0.10 0.61 0.23 -0.55 8.34 8.73 2c1iA1 PHE 300 HA 0.02 0.10 0.56 -0.75 4.62 4.54 2c1iA1 PHE 300 HB2 -0.27 -0.04 0.09 -0.04 3.15 2.89 2c1iA1 PHE 300 HB3 -0.12 0.05 -0.15 -0.04 3.06 2.80 2c1iA1 PHE 300 HD2 -0.06 -0.01 -0.24 -0.04 7.28 6.93 2c1iA1 PHE 300 HE2 -0.03 -0.01 -0.29 -0.04 7.38 7.00 2c1iA1 PHE 300 HZ -0.02 0.03 -0.18 -0.04 7.32 7.10 2c1iA1 VAL 301 H 0.08 0.66 0.21 -0.55 8.24 8.64 2c1iA1 VAL 301 HA 0.08 0.03 0.56 -0.75 4.13 4.04 2c1iA1 VAL 301 HB -0.02 0.21 -0.15 -0.04 2.12 2.12 2c1iA1 VAL 301 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.60 2c1iA1 VAL 301 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 2c1iA1 LEU 302 H 0.02 0.63 0.16 -0.55 8.37 8.64 2c1iA1 LEU 302 HA 0.00 0.25 0.81 -0.75 4.35 4.66 2c1iA1 LEU 302 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 2c1iA1 LEU 302 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.48 2c1iA1 LEU 302 HG 0.23 -0.10 -0.05 -0.04 1.64 1.67 2c1iA1 LEU 302 HD13 0.06 0.05 -0.01 -0.04 0.93 0.99 2c1iA1 LEU 302 HD23 0.06 0.02 -0.24 -0.04 0.89 0.68 2c1iA1 GLY 303 H -0.20 0.58 0.45 -0.55 8.43 8.71 2c1iA1 GLY 303 HA2 -0.41 0.05 0.38 -0.51 4.01 3.52 2c1iA1 GLY 303 HA3 -0.79 -0.02 0.41 -0.51 4.01 3.10 2c1iA1 LYS 304 H -1.00 0.62 0.04 -0.55 8.42 7.53 2c1iA1 LYS 304 HA -0.86 -0.00 0.35 -0.75 4.32 3.06 2c1iA1 LYS 304 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.77 2c1iA1 LYS 304 HB3 -0.61 -0.01 0.06 -0.04 1.79 1.19 2c1iA1 LYS 304 HG2 -0.25 0.04 0.06 -0.04 1.46 1.27 2c1iA1 LYS 304 HG3 -0.16 0.04 -0.29 -0.04 1.46 1.00 2c1iA1 LYS 304 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2c1iA1 LYS 304 HD3 -0.01 -0.08 0.09 -0.04 1.68 1.64 2c1iA1 LYS 304 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2c1iA1 LYS 304 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2c1iA1 ASN 305 H -0.33 0.43 -0.45 -0.55 8.53 7.62 2c1iA1 ASN 305 HA -0.12 0.13 0.61 -0.75 4.76 4.62 2c1iA1 ASN 305 HB2 -0.11 0.16 0.03 -0.04 2.88 2.92 2c1iA1 ASN 305 HB3 -0.09 0.08 0.05 -0.04 2.79 2.79 2c1iA1 ASN 305 HD21 -0.05 -0.09 0.03 -0.04 7.03 6.89 2c1iA1 ASN 305 HD22 -0.04 0.16 -0.06 -0.04 7.74 7.76 2c1iA1 VAL 306 H -0.28 0.42 -0.24 -0.55 8.24 7.59 2c1iA1 VAL 306 HA -0.09 0.05 0.43 -0.75 4.13 3.76 2c1iA1 VAL 306 HB -0.14 0.13 0.17 -0.04 2.12 2.23 2c1iA1 VAL 306 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 2c1iA1 VAL 306 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.78 2c1iA1 SER 307 H -0.08 0.22 -0.09 -0.55 8.46 7.96 2c1iA1 SER 307 HA 0.01 -0.04 0.30 -0.75 4.49 4.01 2c1iA1 SER 307 HB2 0.07 0.00 0.10 -0.04 3.95 4.09 2c1iA1 SER 307 HB3 0.02 0.12 0.12 -0.04 3.93 4.15 2c1iA1 GLY 308 H -0.00 0.09 0.22 -0.55 8.43 8.19 2c1iA1 GLY 308 HA2 -0.01 -0.01 0.44 -0.51 4.01 3.91 2c1iA1 GLY 308 HA3 -0.01 0.20 0.71 -0.51 4.01 4.39 2c1iA1 ASN 309 H -0.03 0.62 -0.42 -0.55 8.53 8.15 2c1iA1 ASN 309 HA -0.04 0.11 0.85 -0.75 4.76 4.92 2c1iA1 ASN 309 HB2 -0.06 0.35 0.11 -0.04 2.88 3.24 2c1iA1 ASN 309 HB3 -0.06 -0.22 0.16 -0.04 2.79 2.63 2c1iA1 ASN 309 HD21 -0.05 -0.12 -0.03 -0.04 7.03 6.80 2c1iA1 ASN 309 HD22 -0.06 0.68 0.05 -0.04 7.74 8.37 2c1iA1 GLU 310 H -0.02 0.08 -0.05 -0.55 8.60 8.06 2c1iA1 GLU 310 HA -0.03 0.11 0.31 -0.75 4.29 3.93 2c1iA1 GLU 310 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.11 2c1iA1 GLU 310 HB3 -0.01 0.10 0.03 -0.04 1.99 2.06 2c1iA1 GLU 310 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2c1iA1 GLU 310 HG3 -0.01 0.07 -0.00 -0.04 2.34 2.35 2c1iA1 ASP 311 H -0.03 0.12 -0.13 -0.55 8.40 7.81 2c1iA1 ASP 311 HA -0.03 0.14 0.43 -0.75 4.63 4.42 2c1iA1 ASP 311 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 2c1iA1 ASP 311 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 2c1iA1 LEU 312 H -0.05 0.12 -0.35 -0.55 8.37 7.54 2c1iA1 LEU 312 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2c1iA1 LEU 312 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 2c1iA1 LEU 312 HB3 -0.08 0.19 0.10 -0.04 1.64 1.81 2c1iA1 LEU 312 HG -0.13 -0.00 -0.23 -0.04 1.64 1.23 2c1iA1 LEU 312 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 2c1iA1 LEU 312 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 2c1iA1 VAL 313 H -0.07 0.58 -0.04 -0.55 8.24 8.16 2c1iA1 VAL 313 HA -0.12 -0.01 0.55 -0.75 4.13 3.79 2c1iA1 VAL 313 HB -0.05 0.10 0.14 -0.04 2.12 2.27 2c1iA1 VAL 313 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2c1iA1 VAL 313 HG23 -0.08 0.03 0.01 -0.04 0.95 0.87 2c1iA1 LYS 314 H -0.05 0.61 -0.10 -0.55 8.42 8.33 2c1iA1 LYS 314 HA -0.04 0.06 0.44 -0.75 4.32 4.02 2c1iA1 LYS 314 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 2c1iA1 LYS 314 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 2c1iA1 LYS 314 HG2 -0.02 0.10 0.03 -0.04 1.46 1.52 2c1iA1 LYS 314 HG3 -0.03 0.10 0.07 -0.04 1.46 1.56 2c1iA1 LYS 314 HD2 -0.02 -0.12 -0.03 -0.04 1.69 1.48 2c1iA1 LYS 314 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 2c1iA1 LYS 314 HE2 -0.01 0.35 0.10 -0.04 2.99 3.39 2c1iA1 LYS 314 HE3 -0.01 -0.13 -0.02 -0.04 2.99 2.79 2c1iA1 ARG 315 H -0.07 0.40 -0.31 -0.55 8.46 7.93 2c1iA1 ARG 315 HA -0.05 0.02 0.40 -0.75 4.34 3.96 2c1iA1 ARG 315 HB2 -0.06 0.04 0.11 -0.04 1.90 1.96 2c1iA1 ARG 315 HB3 -0.09 0.10 0.16 -0.04 1.80 1.92 2c1iA1 ARG 315 HG2 -0.06 -0.00 -0.19 -0.04 1.67 1.38 2c1iA1 ARG 315 HG3 -0.04 0.00 0.00 -0.04 1.67 1.59 2c1iA1 ARG 315 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2c1iA1 ARG 315 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 2c1iA1 ILE 316 H -0.13 0.47 -0.18 -0.55 8.25 7.86 2c1iA1 ILE 316 HA -0.13 -0.01 0.34 -0.75 4.18 3.63 2c1iA1 ILE 316 HB -0.20 0.17 0.13 -0.04 1.89 1.95 2c1iA1 ILE 316 HG12 -0.76 -0.07 -0.03 -0.04 1.49 0.60 2c1iA1 ILE 316 HG13 -0.30 0.21 0.06 -0.04 1.21 1.14 2c1iA1 ILE 316 HG23 -0.37 -0.02 -0.23 -0.04 0.93 0.27 2c1iA1 ILE 316 HD13 -0.40 -0.05 -0.05 -0.04 0.88 0.34 2c1iA1 LYS 317 H -0.06 0.39 -0.24 -0.55 8.42 7.96 2c1iA1 LYS 317 HA -0.01 0.16 0.40 -0.75 4.32 4.11 2c1iA1 LYS 317 HB2 -0.03 -0.07 0.08 -0.04 1.87 1.81 2c1iA1 LYS 317 HB3 -0.03 0.11 0.15 -0.04 1.79 1.98 2c1iA1 LYS 317 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 2c1iA1 LYS 317 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 2c1iA1 LYS 317 HD2 -0.01 0.24 0.10 -0.04 1.69 1.98 2c1iA1 LYS 317 HD3 -0.02 -0.12 0.03 -0.04 1.68 1.53 2c1iA1 LYS 317 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2c1iA1 LYS 317 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 2c1iA1 SER 318 H -0.04 0.59 -0.03 -0.55 8.46 8.43 2c1iA1 SER 318 HA -0.04 0.02 0.41 -0.75 4.49 4.13 2c1iA1 SER 318 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 2c1iA1 SER 318 HB3 -0.03 0.09 0.11 -0.04 3.93 4.05 2c1iA1 GLU 319 H -0.04 0.40 -0.45 -0.55 8.60 7.96 2c1iA1 GLU 319 HA -0.08 0.11 0.74 -0.75 4.29 4.32 2c1iA1 GLU 319 HB2 0.06 0.05 0.10 -0.04 2.09 2.26 2c1iA1 GLU 319 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 2c1iA1 GLU 319 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.19 2c1iA1 GLU 319 HG3 -0.02 0.12 -0.04 -0.04 2.34 2.36 2c1iA1 GLY 320 H -0.11 0.53 -0.31 -0.55 8.43 7.99 2c1iA1 GLY 320 HA2 -0.10 0.02 0.29 -0.51 4.01 3.70 2c1iA1 GLY 320 HA3 -0.19 0.06 0.35 -0.51 4.01 3.73 2c1iA1 HIS 321 H -0.20 0.28 -0.10 -0.55 8.41 7.85 2c1iA1 HIS 321 HA 0.08 0.06 0.70 -0.75 4.63 4.70 2c1iA1 HIS 321 HB2 0.05 0.02 -0.08 -0.04 3.26 3.21 2c1iA1 HIS 321 HB3 0.33 0.04 0.11 -0.04 3.20 3.63 2c1iA1 HIS 321 HD2 -0.06 0.09 0.03 -0.04 6.97 6.98 2c1iA1 HIS 321 HE1 0.08 0.26 0.06 -0.04 7.75 8.11 2c1iA1 VAL 322 H 0.18 0.46 0.40 -0.55 8.24 8.73 2c1iA1 VAL 322 HA 0.01 0.20 0.90 -0.75 4.13 4.50 2c1iA1 VAL 322 HB -0.01 -0.12 0.15 -0.04 2.12 2.10 2c1iA1 VAL 322 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 2c1iA1 VAL 322 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2c1iA1 VAL 323 H -0.03 0.23 0.15 -0.55 8.24 8.04 2c1iA1 VAL 323 HA -0.05 0.22 1.05 -0.75 4.13 4.60 2c1iA1 VAL 323 HB -0.03 -0.01 0.15 -0.04 2.12 2.19 2c1iA1 VAL 323 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.88 2c1iA1 VAL 323 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.76 2c1iA1 GLY 324 H -0.30 0.77 0.35 -0.55 8.43 8.71 2c1iA1 GLY 324 HA2 -0.08 0.12 0.89 -0.51 4.01 4.44 2c1iA1 GLY 324 HA3 -0.38 0.00 0.26 -0.51 4.01 3.39 2c1iA1 ASN 325 H 0.20 0.64 0.35 -0.55 8.53 9.17 2c1iA1 ASN 325 HA 0.13 0.16 0.67 -0.75 4.76 4.96 2c1iA1 ASN 325 HB2 0.07 0.00 0.04 -0.04 2.88 2.96 2c1iA1 ASN 325 HB3 0.10 0.10 0.28 -0.04 2.79 3.22 2c1iA1 ASN 325 HD21 0.10 0.32 0.15 -0.04 7.03 7.56 2c1iA1 ASN 325 HD22 0.07 0.00 -0.04 -0.04 7.74 7.73 2c1iA1 HIS 326 H 0.20 0.65 0.29 -0.55 8.41 9.00 2c1iA1 HIS 326 HA 0.07 0.35 0.93 -0.75 4.63 5.24 2c1iA1 HIS 326 HB2 0.17 -0.14 -0.51 -0.04 3.26 2.75 2c1iA1 HIS 326 HB3 0.08 0.02 -0.39 -0.04 3.20 2.86 2c1iA1 HIS 326 HD2 0.15 -0.06 0.02 -0.04 6.97 7.05 2c1iA1 HIS 326 HE1 -0.14 -0.04 -0.21 -0.04 7.75 7.31 2c1iA1 SER 327 H 0.11 0.04 -0.12 -0.55 8.46 7.95 2c1iA1 SER 327 HA 0.11 0.10 0.22 -0.75 4.49 4.16 2c1iA1 SER 327 HB2 0.06 -0.11 0.17 -0.04 3.95 4.03 2c1iA1 SER 327 HB3 -0.05 0.11 -0.05 -0.04 3.93 3.90 2c1iA1 TRP 328 H 0.28 0.15 0.20 -0.55 7.97 8.05 2c1iA1 TRP 328 HA 0.04 -0.05 0.82 -0.75 4.62 4.68 2c1iA1 TRP 328 HB2 0.03 0.14 0.22 -0.04 3.23 3.58 2c1iA1 TRP 328 HB3 0.02 -0.03 0.21 -0.04 3.23 3.39 2c1iA1 TRP 328 HD1 0.03 0.02 -0.17 -0.04 7.22 7.05 2c1iA1 TRP 328 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 2c1iA1 TRP 328 HE3 0.03 -0.04 -0.22 -0.04 7.59 7.32 2c1iA1 TRP 328 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.40 2c1iA1 TRP 328 HZ3 0.02 0.15 -0.07 -0.04 7.13 7.19 2c1iA1 TRP 328 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2c1iA1 SER 329 H 0.22 0.05 0.12 -0.55 8.46 8.30 2c1iA1 SER 329 HA 0.04 0.25 0.90 -0.75 4.49 4.92 2c1iA1 SER 329 HB2 0.16 0.07 0.14 -0.04 3.95 4.29 2c1iA1 SER 329 HB3 0.39 0.01 -0.12 -0.04 3.93 4.17 2c1iA1 HIS 330 H 0.04 -0.01 -0.04 -0.55 8.41 7.86 2c1iA1 HIS 330 HA -0.13 0.11 0.34 -0.75 4.63 4.19 2c1iA1 HIS 330 HB2 -0.05 -0.05 -0.34 -0.04 3.26 2.79 2c1iA1 HIS 330 HB3 0.01 0.10 0.18 -0.04 3.20 3.46 2c1iA1 HIS 330 HD2 -0.13 0.03 0.02 -0.04 6.97 6.84 2c1iA1 HIS 330 HE1 -0.88 -0.05 0.01 -0.04 7.75 6.79 2c1iA1 PRO 331 HA 0.15 0.15 0.49 -0.51 4.44 4.72 2c1iA1 PRO 331 HB2 0.06 0.08 -0.18 -0.04 2.28 2.20 2c1iA1 PRO 331 HB3 0.08 0.05 -0.04 -0.04 2.02 2.07 2c1iA1 PRO 331 HG2 0.05 0.01 -0.21 -0.04 2.03 1.84 2c1iA1 PRO 331 HG3 0.08 0.02 -0.05 -0.04 2.03 2.03 2c1iA1 PRO 331 HD2 0.02 0.00 0.15 -0.04 3.68 3.81 2c1iA1 PRO 331 HD3 0.11 -0.05 -0.15 -0.04 3.65 3.51 2c1iA1 ILE 332 H 0.07 0.16 0.07 -0.55 8.25 8.00 2c1iA1 ILE 332 HA 0.17 0.20 0.67 -0.75 4.18 4.46 2c1iA1 ILE 332 HB -0.02 -0.01 0.14 -0.04 1.89 1.96 2c1iA1 ILE 332 HG12 -0.37 0.07 -0.03 -0.04 1.49 1.11 2c1iA1 ILE 332 HG13 -0.12 -0.02 0.03 -0.04 1.21 1.05 2c1iA1 ILE 332 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 2c1iA1 ILE 332 HD13 -0.19 0.01 -0.00 -0.04 0.88 0.67 2c1iA1 LEU 333 H 0.05 0.38 0.10 -0.55 8.37 8.36 2c1iA1 LEU 333 HA 0.03 0.01 0.07 -0.75 4.35 3.71 2c1iA1 LEU 333 HB2 0.03 0.22 0.12 -0.04 1.64 1.97 2c1iA1 LEU 333 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.56 2c1iA1 LEU 333 HG 0.01 0.14 0.06 -0.04 1.64 1.81 2c1iA1 LEU 333 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2c1iA1 LEU 333 HD23 0.05 -0.03 0.02 -0.04 0.89 0.88 2c1iA1 SER 334 H 0.02 0.14 -0.38 -0.55 8.46 7.69 2c1iA1 SER 334 HA -0.01 0.04 0.27 -0.75 4.49 4.04 2c1iA1 SER 334 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.87 2c1iA1 SER 334 HB3 -0.01 -0.05 -0.31 -0.04 3.93 3.52 2c1iA1 GLN 335 H 0.01 0.35 -0.55 -0.55 8.47 7.73 2c1iA1 GLN 335 HA -0.00 0.18 0.78 -0.75 4.36 4.56 2c1iA1 GLN 335 HB2 -0.00 0.06 0.04 -0.04 2.15 2.21 2c1iA1 GLN 335 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2c1iA1 GLN 335 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.30 2c1iA1 GLN 335 HG3 -0.01 -0.10 -0.17 -0.04 2.39 2.06 2c1iA1 GLN 335 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 2c1iA1 GLN 335 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2c1iA1 LEU 336 H 0.01 0.37 -0.23 -0.55 8.37 7.97 2c1iA1 LEU 336 HA 0.01 0.10 0.74 -0.75 4.35 4.44 2c1iA1 LEU 336 HB2 0.02 0.13 0.04 -0.04 1.64 1.79 2c1iA1 LEU 336 HB3 0.01 -0.14 0.03 -0.04 1.64 1.50 2c1iA1 LEU 336 HG 0.03 0.08 -0.16 -0.04 1.64 1.54 2c1iA1 LEU 336 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 2c1iA1 LEU 336 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2c1iA1 SER 337 H 0.00 0.09 0.11 -0.55 8.46 8.11 2c1iA1 SER 337 HA -0.00 0.19 0.59 -0.75 4.49 4.51 2c1iA1 SER 337 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2c1iA1 SER 337 HB3 -0.00 0.13 0.14 -0.04 3.93 4.16 2c1iA1 LEU 338 H -0.00 0.19 0.14 -0.55 8.37 8.16 2c1iA1 LEU 338 HA -0.00 0.11 0.30 -0.75 4.35 4.01 2c1iA1 LEU 338 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 2c1iA1 LEU 338 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.72 2c1iA1 LEU 338 HG 0.00 0.01 -0.24 -0.04 1.64 1.37 2c1iA1 LEU 338 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2c1iA1 LEU 338 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2c1iA1 ASP 339 H 0.00 0.10 -0.11 -0.55 8.40 7.85 2c1iA1 ASP 339 HA 0.01 0.15 0.37 -0.75 4.63 4.40 2c1iA1 ASP 339 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 2c1iA1 ASP 339 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2c1iA1 GLU 340 H 0.00 0.05 -0.31 -0.55 8.60 7.80 2c1iA1 GLU 340 HA -0.00 0.10 0.51 -0.75 4.29 4.14 2c1iA1 GLU 340 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 2c1iA1 GLU 340 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2c1iA1 GLU 340 HG2 -0.00 -0.07 0.00 -0.04 2.34 2.23 2c1iA1 GLU 340 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 2c1iA1 ALA 341 H 0.01 0.69 -0.18 -0.55 8.40 8.38 2c1iA1 ALA 341 HA 0.04 -0.01 0.51 -0.75 4.34 4.12 2c1iA1 ALA 341 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2c1iA1 LYS 342 H 0.03 0.67 -0.04 -0.55 8.42 8.53 2c1iA1 LYS 342 HA 0.07 0.04 0.39 -0.75 4.32 4.07 2c1iA1 LYS 342 HB2 0.03 0.04 0.14 -0.04 1.87 2.03 2c1iA1 LYS 342 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 2c1iA1 LYS 342 HG2 0.06 0.05 0.01 -0.04 1.46 1.53 2c1iA1 LYS 342 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 2c1iA1 LYS 342 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 2c1iA1 LYS 342 HD3 0.01 -0.11 -0.21 -0.04 1.68 1.34 2c1iA1 LYS 342 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2c1iA1 LYS 342 HE3 0.04 0.13 -0.01 -0.04 2.99 3.10 2c1iA1 LYS 343 H 0.02 0.46 -0.36 -0.55 8.42 7.99 2c1iA1 LYS 343 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 2c1iA1 LYS 343 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 2c1iA1 LYS 343 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 2c1iA1 LYS 343 HG2 -0.09 -0.03 -0.07 -0.04 1.46 1.23 2c1iA1 LYS 343 HG3 -0.05 -0.05 0.06 -0.04 1.46 1.39 2c1iA1 LYS 343 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.56 2c1iA1 LYS 343 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2c1iA1 LYS 343 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 2c1iA1 LYS 343 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 2c1iA1 GLN 344 H 0.04 0.56 -0.11 -0.55 8.47 8.42 2c1iA1 GLN 344 HA 0.11 -0.01 0.58 -0.75 4.36 4.28 2c1iA1 GLN 344 HB2 0.08 0.31 0.23 -0.04 2.15 2.73 2c1iA1 GLN 344 HB3 0.12 -0.21 0.05 -0.04 2.02 1.94 2c1iA1 GLN 344 HG2 0.06 0.10 0.10 -0.04 2.40 2.63 2c1iA1 GLN 344 HG3 0.07 0.04 0.04 -0.04 2.39 2.50 2c1iA1 GLN 344 HE21 0.22 -0.02 0.04 -0.04 6.97 7.16 2c1iA1 GLN 344 HE22 0.09 0.11 0.01 -0.04 7.69 7.86 2c1iA1 ILE 345 H 0.09 0.49 -0.30 -0.55 8.25 7.98 2c1iA1 ILE 345 HA 0.13 -0.05 0.60 -0.75 4.18 4.10 2c1iA1 ILE 345 HB 0.11 0.21 0.16 -0.04 1.89 2.34 2c1iA1 ILE 345 HG12 0.14 -0.07 -0.07 -0.04 1.49 1.45 2c1iA1 ILE 345 HG13 0.11 -0.01 -0.01 -0.04 1.21 1.26 2c1iA1 ILE 345 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.82 2c1iA1 ILE 345 HD13 0.22 0.01 -0.12 -0.04 0.88 0.95 2c1iA1 THR 346 H 0.07 0.68 0.16 -0.55 8.28 8.64 2c1iA1 THR 346 HA 0.07 0.04 0.37 -0.75 4.39 4.11 2c1iA1 THR 346 HB 0.04 -0.01 0.06 -0.04 4.32 4.36 2c1iA1 THR 346 HG23 0.05 0.05 0.02 -0.04 1.22 1.30 2c1iA1 ASP 347 H 0.05 0.71 -0.13 -0.55 8.40 8.49 2c1iA1 ASP 347 HA -0.01 0.05 0.46 -0.75 4.63 4.38 2c1iA1 ASP 347 HB2 -0.03 0.08 0.14 -0.04 2.71 2.87 2c1iA1 ASP 347 HB3 -0.45 -0.06 -0.01 -0.04 2.70 2.15 2c1iA1 THR 348 H 0.25 0.32 -0.41 -0.55 8.28 7.89 2c1iA1 THR 348 HA 0.39 0.03 0.62 -0.75 4.39 4.68 2c1iA1 THR 348 HB 0.18 0.13 0.16 -0.04 4.32 4.74 2c1iA1 THR 348 HG23 0.08 -0.02 0.01 -0.04 1.22 1.24 2c1iA1 GLU 349 H 0.11 0.56 0.02 -0.55 8.60 8.75 2c1iA1 GLU 349 HA 0.06 -0.01 0.44 -0.75 4.29 4.03 2c1iA1 GLU 349 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 2c1iA1 GLU 349 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.96 2c1iA1 GLU 349 HG2 0.06 0.12 -0.00 -0.04 2.34 2.48 2c1iA1 GLU 349 HG3 0.04 0.01 -0.06 -0.04 2.34 2.30 2c1iA1 ASP 350 H 0.10 0.57 -0.29 -0.55 8.40 8.24 2c1iA1 ASP 350 HA 0.05 0.03 0.34 -0.75 4.63 4.30 2c1iA1 ASP 350 HB2 0.07 0.11 0.18 -0.04 2.71 3.03 2c1iA1 ASP 350 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.66 2c1iA1 VAL 351 H 0.20 0.44 -0.11 -0.55 8.24 8.22 2c1iA1 VAL 351 HA 0.11 0.04 0.43 -0.75 4.13 3.96 2c1iA1 VAL 351 HB 0.40 0.05 0.15 -0.04 2.12 2.68 2c1iA1 VAL 351 HG13 0.09 0.03 0.08 -0.04 0.97 1.14 2c1iA1 VAL 351 HG23 0.13 -0.02 0.03 -0.04 0.95 1.06 2c1iA1 LEU 352 H 0.08 0.57 -0.16 -0.55 8.37 8.32 2c1iA1 LEU 352 HA 0.02 -0.00 0.45 -0.75 4.35 4.06 2c1iA1 LEU 352 HB2 0.04 0.06 0.14 -0.04 1.64 1.84 2c1iA1 LEU 352 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 2c1iA1 LEU 352 HG 0.04 0.12 0.05 -0.04 1.64 1.81 2c1iA1 LEU 352 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.73 2c1iA1 LEU 352 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2c1iA1 THR 353 H 0.04 0.64 -0.15 -0.55 8.28 8.26 2c1iA1 THR 353 HA 0.01 0.02 0.31 -0.75 4.39 3.98 2c1iA1 THR 353 HB 0.03 0.08 0.04 -0.04 4.32 4.43 2c1iA1 THR 353 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.96 2c1iA1 LYS 354 H 0.04 0.53 -0.19 -0.55 8.42 8.24 2c1iA1 LYS 354 HA 0.02 0.04 0.49 -0.75 4.32 4.11 2c1iA1 LYS 354 HB2 0.04 0.02 0.12 -0.04 1.87 2.00 2c1iA1 LYS 354 HB3 0.05 0.06 0.18 -0.04 1.79 2.03 2c1iA1 LYS 354 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 2c1iA1 LYS 354 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2c1iA1 LYS 354 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2c1iA1 LYS 354 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2c1iA1 LYS 354 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.96 2c1iA1 LYS 354 HE3 0.05 0.08 -0.00 -0.04 2.99 3.08 2c1iA1 VAL 355 H 0.02 0.44 -0.14 -0.55 8.24 8.01 2c1iA1 VAL 355 HA 0.00 0.04 0.50 -0.75 4.13 3.92 2c1iA1 VAL 355 HB -0.00 0.06 0.15 -0.04 2.12 2.29 2c1iA1 VAL 355 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 2c1iA1 VAL 355 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2c1iA1 LEU 356 H 0.00 0.63 0.06 -0.55 8.37 8.51 2c1iA1 LEU 356 HA -0.01 0.13 0.78 -0.75 4.35 4.49 2c1iA1 LEU 356 HB2 -0.01 0.20 0.14 -0.04 1.64 1.93 2c1iA1 LEU 356 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.62 2c1iA1 LEU 356 HG -0.02 -0.07 -0.04 -0.04 1.64 1.47 2c1iA1 LEU 356 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.85 2c1iA1 LEU 356 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 2c1iA1 GLY 357 H 0.00 0.40 -0.08 -0.55 8.43 8.20 2c1iA1 GLY 357 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 2c1iA1 GLY 357 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 2c1iA1 SER 358 H -0.00 0.25 -0.19 -0.55 8.46 7.97 2c1iA1 SER 358 HA 0.00 0.10 0.69 -0.75 4.49 4.52 2c1iA1 SER 358 HB2 -0.01 0.10 -0.26 -0.04 3.95 3.75 2c1iA1 SER 358 HB3 -0.01 -0.00 -0.17 -0.04 3.93 3.70 2c1iA1 SER 359 H -0.00 0.26 0.17 -0.55 8.46 8.34 2c1iA1 SER 359 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2c1iA1 SER 359 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 2c1iA1 SER 359 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2c1iA1 SER 360 H -0.02 0.25 0.19 -0.55 8.46 8.33 2c1iA1 SER 360 HA -0.02 0.20 0.69 -0.75 4.49 4.60 2c1iA1 SER 360 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 2c1iA1 SER 360 HB3 -0.04 0.04 0.15 -0.04 3.93 4.03 2c1iA1 LYS 361 H -0.02 -0.01 -0.17 -0.55 8.42 7.66 2c1iA1 LYS 361 HA -0.03 -0.00 0.24 -0.75 4.32 3.77 2c1iA1 LYS 361 HB2 -0.04 0.20 -0.08 -0.04 1.87 1.91 2c1iA1 LYS 361 HB3 -0.05 0.02 0.23 -0.04 1.79 1.96 2c1iA1 LYS 361 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2c1iA1 LYS 361 HG3 -0.02 0.04 -0.26 -0.04 1.46 1.19 2c1iA1 LYS 361 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2c1iA1 LYS 361 HD3 -0.02 0.10 0.03 -0.04 1.68 1.75 2c1iA1 LYS 361 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2c1iA1 LYS 361 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2c1iA1 LEU 362 H -0.02 -0.01 -0.21 -0.55 8.37 7.59 2c1iA1 LEU 362 HA -0.03 0.34 0.87 -0.75 4.35 4.77 2c1iA1 LEU 362 HB2 0.04 -0.14 0.02 -0.04 1.64 1.52 2c1iA1 LEU 362 HB3 0.25 0.04 -0.09 -0.04 1.64 1.79 2c1iA1 LEU 362 HG -0.03 0.10 -0.27 -0.04 1.64 1.40 2c1iA1 LEU 362 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 2c1iA1 LEU 362 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 2c1iA1 MET 363 H -0.10 0.75 0.35 -0.55 8.47 8.93 2c1iA1 MET 363 HA 0.13 0.16 1.02 -0.75 4.52 5.07 2c1iA1 MET 363 HB2 -0.26 -0.04 -0.29 -0.04 2.15 1.52 2c1iA1 MET 363 HB3 -0.67 0.03 -0.06 -0.04 2.03 1.29 2c1iA1 MET 363 HG2 0.06 -0.02 -0.05 -0.04 2.63 2.59 2c1iA1 MET 363 HG3 0.02 -0.05 -0.15 -0.04 2.56 2.34 2c1iA1 MET 363 HE3 0.10 0.01 -0.29 -0.04 2.10 1.88 2c1iA1 ARG 364 H 0.13 0.59 0.24 -0.55 8.46 8.87 2c1iA1 ARG 364 HA -0.09 0.26 1.01 -0.75 4.34 4.76 2c1iA1 ARG 364 HB2 -1.32 0.06 0.03 -0.04 1.90 0.63 2c1iA1 ARG 364 HB3 -0.50 -0.14 0.09 -0.04 1.80 1.21 2c1iA1 ARG 364 HG2 0.07 -0.09 -0.36 -0.04 1.67 1.25 2c1iA1 ARG 364 HG3 0.01 0.18 0.05 -0.04 1.67 1.87 2c1iA1 ARG 364 HD2 -0.54 -0.15 -0.09 -0.04 3.22 2.40 2c1iA1 ARG 364 HD3 -0.14 -0.11 -0.10 -0.04 3.22 2.83 2c1iA1 PRO 365 HA 0.03 0.08 0.48 -0.51 4.44 4.52 2c1iA1 PRO 365 HB2 0.06 -0.14 -0.29 -0.04 2.28 1.87 2c1iA1 PRO 365 HB3 0.05 0.19 -0.08 -0.04 2.02 2.15 2c1iA1 PRO 365 HG2 0.09 0.04 -0.21 -0.04 2.03 1.91 2c1iA1 PRO 365 HG3 0.26 0.01 -0.15 -0.04 2.03 2.11 2c1iA1 PRO 365 HD2 0.08 0.11 -0.01 -0.04 3.68 3.82 2c1iA1 PRO 365 HD3 0.21 0.26 -0.06 -0.04 3.65 4.02 2c1iA1 PRO 366 HA -0.44 -0.02 0.52 -0.51 4.44 4.00 2c1iA1 PRO 366 HB2 -0.38 0.13 0.01 -0.04 2.28 2.00 2c1iA1 PRO 366 HB3 -1.75 0.03 0.06 -0.04 2.02 0.31 2c1iA1 PRO 366 HG2 -0.44 -0.07 0.11 -0.04 2.03 1.60 2c1iA1 PRO 366 HG3 -1.12 0.20 0.17 -0.04 2.03 1.24 2c1iA1 PRO 366 HD2 -0.14 0.00 0.21 -0.04 3.68 3.72 2c1iA1 PRO 366 HD3 -0.25 0.24 0.13 -0.04 3.65 3.73 2c1iA1 TYR 367 H -0.26 0.14 0.17 -0.55 8.29 7.78 2c1iA1 TYR 367 HA 0.10 0.01 0.32 -0.75 4.56 4.24 2c1iA1 TYR 367 HB2 0.01 0.07 -0.00 -0.04 3.06 3.10 2c1iA1 TYR 367 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 2c1iA1 TYR 367 HD2 -0.05 0.04 -0.18 -0.04 7.15 6.93 2c1iA1 TYR 367 HE2 0.02 0.07 -0.16 -0.04 6.85 6.74 2c1iA1 GLY 368 H 0.22 0.50 -0.56 -0.55 8.43 8.05 2c1iA1 GLY 368 HA2 0.06 0.06 0.18 -0.51 4.01 3.80 2c1iA1 GLY 368 HA3 0.04 0.05 0.52 -0.51 4.01 4.11 2c1iA1 ALA 369 H 0.11 0.48 -0.31 -0.55 8.40 8.14 2c1iA1 ALA 369 HA 0.03 0.13 0.45 -0.75 4.34 4.19 2c1iA1 ALA 369 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 2c1iA1 ILE 370 H -0.02 0.39 0.26 -0.55 8.25 8.33 2c1iA1 ILE 370 HA -0.04 0.01 0.59 -0.75 4.18 3.98 2c1iA1 ILE 370 HB -0.04 0.05 -0.43 -0.04 1.89 1.43 2c1iA1 ILE 370 HG12 -0.42 0.08 -0.09 -0.04 1.49 1.02 2c1iA1 ILE 370 HG13 -0.24 -0.08 0.09 -0.04 1.21 0.95 2c1iA1 ILE 370 HG23 -0.13 0.03 -0.21 -0.04 0.93 0.59 2c1iA1 ILE 370 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2c1iA1 THR 371 H -0.10 0.13 0.14 -0.55 8.28 7.90 2c1iA1 THR 371 HA -0.06 0.30 0.92 -0.75 4.39 4.80 2c1iA1 THR 371 HB -0.05 -0.02 0.15 -0.04 4.32 4.37 2c1iA1 THR 371 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 2c1iA1 ASP 372 H -0.07 0.22 0.16 -0.55 8.40 8.16 2c1iA1 ASP 372 HA -0.11 0.17 0.42 -0.75 4.63 4.36 2c1iA1 ASP 372 HB2 -0.05 -0.04 0.12 -0.04 2.71 2.70 2c1iA1 ASP 372 HB3 -0.06 0.09 0.03 -0.04 2.70 2.72 2c1iA1 ASP 373 H -0.06 0.07 -0.10 -0.55 8.40 7.76 2c1iA1 ASP 373 HA -0.06 0.15 0.32 -0.75 4.63 4.28 2c1iA1 ASP 373 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 2c1iA1 ASP 373 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.62 2c1iA1 ILE 374 H -0.07 0.01 -0.30 -0.55 8.25 7.34 2c1iA1 ILE 374 HA -0.02 0.06 0.37 -0.75 4.18 3.84 2c1iA1 ILE 374 HB -0.11 -0.04 0.11 -0.04 1.89 1.81 2c1iA1 ILE 374 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.45 2c1iA1 ILE 374 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.03 2c1iA1 ILE 374 HG23 0.01 0.02 -0.20 -0.04 0.93 0.72 2c1iA1 ILE 374 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.71 2c1iA1 ARG 375 H -0.23 0.40 -0.11 -0.55 8.46 7.97 2c1iA1 ARG 375 HA -0.49 -0.00 0.32 -0.75 4.34 3.42 2c1iA1 ARG 375 HB2 -0.22 0.00 0.18 -0.04 1.90 1.82 2c1iA1 ARG 375 HB3 -0.20 0.31 0.11 -0.04 1.80 1.98 2c1iA1 ARG 375 HG2 -1.83 -0.06 -0.03 -0.04 1.67 -0.30 2c1iA1 ARG 375 HG3 -0.53 0.00 0.01 -0.04 1.67 1.11 2c1iA1 ARG 375 HD2 -0.26 0.24 -0.07 -0.04 3.22 3.10 2c1iA1 ARG 375 HD3 -0.38 -0.09 -0.11 -0.04 3.22 2.61 2c1iA1 ASN 376 H -0.11 0.51 -0.13 -0.55 8.53 8.25 2c1iA1 ASN 376 HA -0.54 0.10 0.47 -0.75 4.76 4.04 2c1iA1 ASN 376 HB2 -0.13 -0.01 0.08 -0.04 2.88 2.79 2c1iA1 ASN 376 HB3 -0.23 -0.04 0.08 -0.04 2.79 2.55 2c1iA1 ASN 376 HD21 -0.07 -0.04 -0.02 -0.04 7.03 6.86 2c1iA1 ASN 376 HD22 -0.09 -0.10 -0.10 -0.04 7.74 7.42 2c1iA1 SER 377 H -0.01 0.32 -0.49 -0.55 8.46 7.73 2c1iA1 SER 377 HA -0.01 0.09 0.69 -0.75 4.49 4.51 2c1iA1 SER 377 HB2 0.04 0.09 0.11 -0.04 3.95 4.15 2c1iA1 SER 377 HB3 0.03 -0.12 0.11 -0.04 3.93 3.91 2c1iA1 LEU 378 H 0.26 0.48 -0.20 -0.55 8.37 8.36 2c1iA1 LEU 378 HA 0.14 0.11 0.90 -0.75 4.35 4.75 2c1iA1 LEU 378 HB2 0.36 0.09 -0.01 -0.04 1.64 2.04 2c1iA1 LEU 378 HB3 0.16 -0.07 -0.13 -0.04 1.64 1.56 2c1iA1 LEU 378 HG 0.14 -0.01 -0.34 -0.04 1.64 1.39 2c1iA1 LEU 378 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.00 2c1iA1 LEU 378 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 2c1iA1 ASP 379 H 0.09 0.13 0.06 -0.55 8.40 8.13 2c1iA1 ASP 379 HA -0.05 0.12 0.52 -0.75 4.63 4.47 2c1iA1 ASP 379 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 2c1iA1 ASP 379 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 2c1iA1 LEU 380 H 0.04 0.54 0.16 -0.55 8.37 8.56 2c1iA1 LEU 380 HA -0.10 0.22 0.79 -0.75 4.35 4.51 2c1iA1 LEU 380 HB2 -0.37 -0.01 -0.22 -0.04 1.64 1.00 2c1iA1 LEU 380 HB3 -0.39 0.06 -0.19 -0.04 1.64 1.09 2c1iA1 LEU 380 HG -0.00 -0.15 -0.71 -0.04 1.64 0.74 2c1iA1 LEU 380 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2c1iA1 LEU 380 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2c1iA1 SER 381 H -0.14 0.68 0.33 -0.55 8.46 8.79 2c1iA1 SER 381 HA 0.14 0.23 0.94 -0.75 4.49 5.05 2c1iA1 SER 381 HB2 -0.06 -0.05 0.05 -0.04 3.95 3.84 2c1iA1 SER 381 HB3 0.08 0.03 -0.07 -0.04 3.93 3.92 2c1iA1 PHE 382 H 0.37 0.81 0.26 -0.55 8.34 9.22 2c1iA1 PHE 382 HA 0.04 0.30 0.79 -0.75 4.62 5.00 2c1iA1 PHE 382 HB2 -0.01 0.08 0.10 -0.04 3.15 3.28 2c1iA1 PHE 382 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.89 2c1iA1 PHE 382 HD2 0.04 0.09 -0.19 -0.04 7.28 7.19 2c1iA1 PHE 382 HE2 0.07 0.06 -0.06 -0.04 7.38 7.41 2c1iA1 PHE 382 HZ 0.07 -0.01 -0.14 -0.04 7.32 7.19 2c1iA1 ILE 383 H -0.02 0.59 0.27 -0.55 8.25 8.54 2c1iA1 ILE 383 HA 0.05 0.15 0.76 -0.75 4.18 4.38 2c1iA1 ILE 383 HB -0.14 -0.09 0.01 -0.04 1.89 1.62 2c1iA1 ILE 383 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 2c1iA1 ILE 383 HG13 0.19 -0.08 -0.16 -0.04 1.21 1.12 2c1iA1 ILE 383 HG23 0.10 0.05 -0.19 -0.04 0.93 0.84 2c1iA1 ILE 383 HD13 0.00 0.03 -0.40 -0.04 0.88 0.47 2c1iA1 MET 384 H -0.21 0.72 0.31 -0.55 8.47 8.74 2c1iA1 MET 384 HA -0.02 0.06 0.72 -0.75 4.52 4.52 2c1iA1 MET 384 HB2 -0.91 0.08 0.18 -0.04 2.15 1.47 2c1iA1 MET 384 HB3 -0.80 -0.06 0.22 -0.04 2.03 1.35 2c1iA1 MET 384 HG2 -0.44 0.00 -0.12 -0.04 2.63 2.03 2c1iA1 MET 384 HG3 -0.75 -0.01 -0.03 -0.04 2.56 1.73 2c1iA1 MET 384 HE3 -0.07 -0.01 -0.18 -0.04 2.10 1.79 2c1iA1 TRP 385 H -0.47 0.30 0.29 -0.55 7.97 7.54 2c1iA1 TRP 385 HA 0.00 0.14 0.56 -0.75 4.62 4.57 2c1iA1 TRP 385 HB2 -0.01 0.09 0.06 -0.04 3.23 3.33 2c1iA1 TRP 385 HB3 -0.06 0.09 -0.24 -0.04 3.23 2.98 2c1iA1 TRP 385 HD1 0.05 -0.06 -0.56 -0.04 7.22 6.61 2c1iA1 TRP 385 HE1 0.09 -0.02 -0.14 -0.04 10.20 10.09 2c1iA1 TRP 385 HE3 -0.13 0.13 -0.36 -0.04 7.59 7.19 2c1iA1 TRP 385 HZ2 0.03 0.00 -0.10 -0.04 7.44 7.34 2c1iA1 TRP 385 HZ3 -0.09 0.08 -0.07 -0.04 7.13 7.01 2c1iA1 TRP 385 HH2 -0.01 -0.06 -0.24 -0.04 7.19 6.84 2c1iA1 ASP 386 H 0.24 0.27 0.41 -0.55 8.40 8.77 2c1iA1 ASP 386 HA 0.07 0.17 0.94 -0.75 4.63 5.05 2c1iA1 ASP 386 HB2 0.06 -0.00 0.14 -0.04 2.71 2.86 2c1iA1 ASP 386 HB3 0.09 0.05 -0.06 -0.04 2.70 2.74 2c1iA1 VAL 387 H 0.28 0.41 0.28 -0.55 8.24 8.66 2c1iA1 VAL 387 HA 0.16 0.22 0.87 -0.75 4.13 4.63 2c1iA1 VAL 387 HB 0.06 -0.06 0.03 -0.04 2.12 2.11 2c1iA1 VAL 387 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 2c1iA1 VAL 387 HG23 0.06 0.01 -0.26 -0.04 0.95 0.72 2c1iA1 ASP 388 H 0.22 0.28 0.03 -0.55 8.40 8.38 2c1iA1 ASP 388 HA -0.03 0.08 0.92 -0.75 4.63 4.85 2c1iA1 ASP 388 HB2 0.42 0.08 0.04 -0.04 2.71 3.21 2c1iA1 ASP 388 HB3 0.25 0.07 0.16 -0.04 2.70 3.15 2c1iA1 SER 389 H -0.02 0.58 0.26 -0.55 8.46 8.73 2c1iA1 SER 389 HA -0.02 0.18 0.46 -0.75 4.49 4.36 2c1iA1 SER 389 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.00 2c1iA1 SER 389 HB3 -0.05 0.11 0.11 -0.04 3.93 4.06 2c1iA1 LEU 390 H 0.12 0.06 -0.42 -0.55 8.37 7.58 2c1iA1 LEU 390 HA -0.44 0.00 0.20 -0.75 4.35 3.36 2c1iA1 LEU 390 HB2 -0.17 0.23 -0.02 -0.04 1.64 1.63 2c1iA1 LEU 390 HB3 -0.44 -0.11 0.17 -0.04 1.64 1.21 2c1iA1 LEU 390 HG 0.02 0.16 -0.19 -0.04 1.64 1.59 2c1iA1 LEU 390 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.81 2c1iA1 LEU 390 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2c1iA1 ASP 391 H 0.04 0.13 -0.37 -0.55 8.40 7.66 2c1iA1 ASP 391 HA -0.07 0.07 0.25 -0.75 4.63 4.12 2c1iA1 ASP 391 HB2 0.07 -0.02 0.02 -0.04 2.71 2.74 2c1iA1 ASP 391 HB3 0.04 0.12 0.04 -0.04 2.70 2.86 2c1iA1 TRP 392 H 0.17 0.04 -0.29 -0.55 7.97 7.35 2c1iA1 TRP 392 HA -0.10 0.08 0.30 -0.75 4.62 4.14 2c1iA1 TRP 392 HB2 -0.23 0.09 -0.02 -0.04 3.23 3.03 2c1iA1 TRP 392 HB3 -0.59 -0.05 0.00 -0.04 3.23 2.55 2c1iA1 TRP 392 HD1 0.04 -0.10 -0.07 -0.04 7.22 7.06 2c1iA1 TRP 392 HE1 0.03 0.00 -0.03 -0.04 10.20 10.15 2c1iA1 TRP 392 HE3 -0.04 0.03 -0.29 -0.04 7.59 7.25 2c1iA1 TRP 392 HZ2 0.07 0.04 -0.03 -0.04 7.44 7.47 2c1iA1 TRP 392 HZ3 0.02 0.04 -0.06 -0.04 7.13 7.08 2c1iA1 TRP 392 HH2 0.05 0.04 -0.04 -0.04 7.19 7.20 2c1iA1 LYS 393 H -0.97 0.23 -0.45 -0.55 8.42 6.68 2c1iA1 LYS 393 HA -0.41 0.18 0.74 -0.75 4.32 4.08 2c1iA1 LYS 393 HB2 -2.79 -0.07 -0.01 -0.04 1.87 -1.05 2c1iA1 LYS 393 HB3 -1.03 0.03 0.14 -0.04 1.79 0.88 2c1iA1 LYS 393 HG2 -0.38 0.04 -0.19 -0.04 1.46 0.89 2c1iA1 LYS 393 HG3 -0.45 0.01 0.01 -0.04 1.46 0.99 2c1iA1 LYS 393 HD2 -0.51 -0.02 -0.02 -0.04 1.69 1.09 2c1iA1 LYS 393 HD3 -0.39 0.00 -0.02 -0.04 1.68 1.22 2c1iA1 LYS 393 HE2 -0.14 0.01 -0.05 -0.04 2.99 2.77 2c1iA1 LYS 393 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.83 2c1iA1 SER 394 H -0.38 0.55 0.14 -0.55 8.46 8.23 2c1iA1 SER 394 HA -0.17 0.14 0.34 -0.75 4.49 4.04 2c1iA1 SER 394 HB2 -0.12 -0.04 0.03 -0.04 3.95 3.77 2c1iA1 SER 394 HB3 -0.19 0.04 0.06 -0.04 3.93 3.80 2c1iA1 LYS 395 H -0.14 0.34 -0.09 -0.55 8.42 7.97 2c1iA1 LYS 395 HA -0.06 -0.02 0.28 -0.75 4.32 3.77 2c1iA1 LYS 395 HB2 -0.08 0.14 -0.03 -0.04 1.87 1.85 2c1iA1 LYS 395 HB3 -0.08 -0.11 0.13 -0.04 1.79 1.70 2c1iA1 LYS 395 HG2 -0.09 -0.05 -0.08 -0.04 1.46 1.19 2c1iA1 LYS 395 HG3 -0.11 0.10 -0.57 -0.04 1.46 0.84 2c1iA1 LYS 395 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 2c1iA1 LYS 395 HD3 -0.14 -0.09 -0.02 -0.04 1.68 1.39 2c1iA1 LYS 395 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.92 2c1iA1 LYS 395 HE3 -0.05 0.10 -0.03 -0.04 2.99 2.97 2c1iA1 ASN 396 H -0.07 0.12 -0.25 -0.55 8.53 7.79 2c1iA1 ASN 396 HA -0.04 0.16 0.88 -0.75 4.76 5.00 2c1iA1 ASN 396 HB2 -0.06 0.32 -0.22 -0.04 2.88 2.88 2c1iA1 ASN 396 HB3 -0.07 -0.08 -0.06 -0.04 2.79 2.54 2c1iA1 ASN 396 HD21 -0.03 0.01 0.03 -0.04 7.03 6.99 2c1iA1 ASN 396 HD22 -0.04 0.15 0.05 -0.04 7.74 7.87 2c1iA1 GLU 397 H -0.03 0.25 0.14 -0.55 8.60 8.42 2c1iA1 GLU 397 HA -0.03 0.10 0.25 -0.75 4.29 3.86 2c1iA1 GLU 397 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.11 2c1iA1 GLU 397 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 2c1iA1 GLU 397 HG2 -0.00 0.08 -0.14 -0.04 2.34 2.23 2c1iA1 GLU 397 HG3 -0.01 0.17 0.08 -0.04 2.34 2.55 2c1iA1 ALA 398 H -0.04 0.11 -0.07 -0.55 8.40 7.85 2c1iA1 ALA 398 HA -0.05 0.14 0.51 -0.75 4.34 4.18 2c1iA1 ALA 398 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2c1iA1 SER 399 H -0.06 0.08 -0.33 -0.55 8.46 7.60 2c1iA1 SER 399 HA -0.09 0.09 0.33 -0.75 4.49 4.06 2c1iA1 SER 399 HB2 -0.09 0.06 0.06 -0.04 3.95 3.94 2c1iA1 SER 399 HB3 -0.10 0.04 -0.01 -0.04 3.93 3.81 2c1iA1 ILE 400 H -0.07 0.42 -0.13 -0.55 8.25 7.91 2c1iA1 ILE 400 HA -0.08 0.18 0.48 -0.75 4.18 4.01 2c1iA1 ILE 400 HB -0.04 0.11 0.12 -0.04 1.89 2.04 2c1iA1 ILE 400 HG12 -0.05 -0.06 -0.09 -0.04 1.49 1.26 2c1iA1 ILE 400 HG13 -0.07 0.05 -0.03 -0.04 1.21 1.13 2c1iA1 ILE 400 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2c1iA1 ILE 400 HD13 -0.01 -0.03 -0.25 -0.04 0.88 0.56 2c1iA1 LEU 401 H -0.08 0.47 -0.14 -0.55 8.37 8.08 2c1iA1 LEU 401 HA -0.11 0.02 0.48 -0.75 4.35 3.99 2c1iA1 LEU 401 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.61 2c1iA1 LEU 401 HB3 -0.10 0.07 0.15 -0.04 1.64 1.73 2c1iA1 LEU 401 HG -0.22 0.01 -0.24 -0.04 1.64 1.15 2c1iA1 LEU 401 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 2c1iA1 LEU 401 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 2c1iA1 THR 402 H -0.16 0.51 -0.12 -0.55 8.28 7.96 2c1iA1 THR 402 HA -0.37 0.03 0.38 -0.75 4.39 3.67 2c1iA1 THR 402 HB -0.18 0.07 0.15 -0.04 4.32 4.31 2c1iA1 THR 402 HG23 -0.43 -0.01 -0.08 -0.04 1.22 0.66 2c1iA1 GLU 403 H -0.14 0.59 -0.13 -0.55 8.60 8.37 2c1iA1 GLU 403 HA -0.08 0.02 0.42 -0.75 4.29 3.89 2c1iA1 GLU 403 HB2 -0.07 0.11 0.20 -0.04 2.09 2.28 2c1iA1 GLU 403 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 2c1iA1 GLU 403 HG2 -0.09 0.14 0.06 -0.04 2.34 2.41 2c1iA1 GLU 403 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.14 2c1iA1 ILE 404 H -0.11 0.51 -0.12 -0.55 8.25 7.98 2c1iA1 ILE 404 HA -0.05 -0.05 0.45 -0.75 4.18 3.78 2c1iA1 ILE 404 HB -0.10 0.14 0.23 -0.04 1.89 2.12 2c1iA1 ILE 404 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 2c1iA1 ILE 404 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2c1iA1 ILE 404 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 2c1iA1 ILE 404 HD13 -0.05 0.02 -0.04 -0.04 0.88 0.77 2c1iA1 GLN 405 H -0.26 0.60 -0.06 -0.55 8.47 8.20 2c1iA1 GLN 405 HA -0.21 0.03 0.31 -0.75 4.36 3.74 2c1iA1 GLN 405 HB2 -0.39 0.04 0.12 -0.04 2.15 1.87 2c1iA1 GLN 405 HB3 -0.27 -0.03 -0.02 -0.04 2.02 1.67 2c1iA1 GLN 405 HG2 -2.02 -0.01 -0.00 -0.04 2.40 0.32 2c1iA1 GLN 405 HG3 -0.63 0.15 0.05 -0.04 2.39 1.92 2c1iA1 GLN 405 HE21 -0.19 -0.06 -0.05 -0.04 6.97 6.63 2c1iA1 GLN 405 HE22 -0.65 0.02 -0.04 -0.04 7.69 6.98 2c1iA1 HIS 406 H -0.09 0.47 -0.22 -0.55 8.41 8.03 2c1iA1 HIS 406 HA 0.00 0.11 0.66 -0.75 4.63 4.65 2c1iA1 HIS 406 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 2c1iA1 HIS 406 HB3 -0.00 -0.07 0.03 -0.04 3.20 3.12 2c1iA1 HIS 406 HD2 -0.03 0.06 -0.24 -0.04 6.97 6.71 2c1iA1 HIS 406 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.59 2c1iA1 GLN 407 H 0.05 0.36 -0.11 -0.55 8.47 8.22 2c1iA1 GLN 407 HA 0.07 0.14 0.78 -0.75 4.36 4.60 2c1iA1 GLN 407 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 2c1iA1 GLN 407 HB3 0.06 -0.10 0.03 -0.04 2.02 1.96 2c1iA1 GLN 407 HG2 0.06 0.08 0.04 -0.04 2.40 2.54 2c1iA1 GLN 407 HG3 0.06 -0.11 0.02 -0.04 2.39 2.32 2c1iA1 GLN 407 HE21 0.05 -0.03 0.02 -0.04 6.97 6.97 2c1iA1 GLN 407 HE22 0.06 -0.00 0.07 -0.04 7.69 7.78 2c1iA1 VAL 408 H 0.02 0.48 0.08 -0.55 8.24 8.27 2c1iA1 VAL 408 HA -0.01 -0.13 0.29 -0.75 4.13 3.53 2c1iA1 VAL 408 HB -0.08 0.15 0.06 -0.04 2.12 2.21 2c1iA1 VAL 408 HG13 -0.38 -0.02 -0.14 -0.04 0.97 0.38 2c1iA1 VAL 408 HG23 -0.10 -0.05 0.03 -0.04 0.95 0.79 2c1iA1 ALA 409 H 0.03 0.04 0.20 -0.55 8.40 8.13 2c1iA1 ALA 409 HA 0.13 0.19 0.77 -0.75 4.34 4.68 2c1iA1 ALA 409 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 2c1iA1 ASN 410 H 0.01 0.13 0.14 -0.55 8.53 8.26 2c1iA1 ASN 410 HA 0.06 0.04 0.60 -0.75 4.76 4.71 2c1iA1 ASN 410 HB2 -0.16 -0.07 0.20 -0.04 2.88 2.81 2c1iA1 ASN 410 HB3 -0.14 0.29 0.11 -0.04 2.79 3.01 2c1iA1 ASN 410 HD21 -0.11 -0.03 0.03 -0.04 7.03 6.88 2c1iA1 ASN 410 HD22 -0.41 0.03 0.07 -0.04 7.74 7.39 2c1iA1 GLY 411 H 0.03 0.59 0.48 -0.55 8.43 8.98 2c1iA1 GLY 411 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 2c1iA1 GLY 411 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 2c1iA1 SER 412 H 0.03 0.54 -0.06 -0.55 8.46 8.42 2c1iA1 SER 412 HA 0.04 -0.00 0.47 -0.75 4.49 4.24 2c1iA1 SER 412 HB2 -0.03 0.06 0.11 -0.04 3.95 4.04 2c1iA1 SER 412 HB3 0.01 -0.06 -0.12 -0.04 3.93 3.72 2c1iA1 ILE 413 H 0.08 0.13 0.28 -0.55 8.25 8.18 2c1iA1 ILE 413 HA 0.03 0.23 0.93 -0.75 4.18 4.62 2c1iA1 ILE 413 HB 0.14 -0.01 0.21 -0.04 1.89 2.18 2c1iA1 ILE 413 HG12 0.06 0.02 -0.13 -0.04 1.49 1.39 2c1iA1 ILE 413 HG13 0.06 -0.03 -0.24 -0.04 1.21 0.96 2c1iA1 ILE 413 HG23 0.11 0.03 -0.12 -0.04 0.93 0.91 2c1iA1 ILE 413 HD13 0.08 0.02 -0.49 -0.04 0.88 0.46 2c1iA1 VAL 414 H -0.03 0.76 0.30 -0.55 8.24 8.72 2c1iA1 VAL 414 HA 0.00 0.18 0.88 -0.75 4.13 4.44 2c1iA1 VAL 414 HB -0.11 -0.02 0.16 -0.04 2.12 2.11 2c1iA1 VAL 414 HG13 -0.11 -0.02 -0.20 -0.04 0.97 0.60 2c1iA1 VAL 414 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.72 2c1iA1 LEU 415 H -0.13 0.72 0.45 -0.55 8.37 8.87 2c1iA1 LEU 415 HA -0.38 0.20 0.85 -0.75 4.35 4.27 2c1iA1 LEU 415 HB2 -0.97 0.09 0.03 -0.04 1.64 0.75 2c1iA1 LEU 415 HB3 -0.59 -0.10 0.30 -0.04 1.64 1.21 2c1iA1 LEU 415 HG -0.52 -0.14 -0.27 -0.04 1.64 0.66 2c1iA1 LEU 415 HD13 -0.79 0.03 -0.02 -0.04 0.93 0.11 2c1iA1 LEU 415 HD23 -1.37 -0.01 -0.05 -0.04 0.89 -0.59 2c1iA1 MET 416 H -0.45 0.70 0.42 -0.55 8.47 8.59 2c1iA1 MET 416 HA -0.05 -0.04 0.63 -0.75 4.52 4.31 2c1iA1 MET 416 HB2 -0.62 0.18 0.02 -0.04 2.15 1.70 2c1iA1 MET 416 HB3 0.03 -0.11 0.04 -0.04 2.03 1.95 2c1iA1 MET 416 HG2 -0.07 -0.07 0.05 -0.04 2.63 2.50 2c1iA1 MET 416 HG3 -0.24 0.03 -0.42 -0.04 2.56 1.89 2c1iA1 MET 416 HE3 -0.04 0.01 -0.09 -0.04 2.10 1.94 2c1iA1 HIS 417 H 0.20 0.19 0.13 -0.55 8.41 8.39 2c1iA1 HIS 417 HA 0.05 0.23 0.96 -0.75 4.63 5.12 2c1iA1 HIS 417 HB2 0.12 -0.09 0.13 -0.04 3.26 3.38 2c1iA1 HIS 417 HB3 0.06 0.12 0.03 -0.04 3.20 3.36 2c1iA1 HIS 417 HD2 -0.05 0.08 -0.09 -0.04 6.97 6.87 2c1iA1 HIS 417 HE1 -0.09 -0.01 -0.13 -0.04 7.75 7.48 2c1iA1 ASP 418 H 0.16 0.32 0.00 -0.55 8.40 8.34 2c1iA1 ASP 418 HA 0.08 0.10 0.35 -0.75 4.63 4.41 2c1iA1 ASP 418 HB2 -0.14 0.01 0.05 -0.04 2.71 2.59 2c1iA1 ASP 418 HB3 -0.33 0.04 -0.05 -0.04 2.70 2.33 2c1iA1 ILE 419 H 0.08 0.26 -0.42 -0.55 8.25 7.61 2c1iA1 ILE 419 HA -0.09 0.15 0.85 -0.75 4.18 4.34 2c1iA1 ILE 419 HB -0.20 0.04 0.03 -0.04 1.89 1.72 2c1iA1 ILE 419 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 2c1iA1 ILE 419 HG13 -0.04 0.07 -0.10 -0.04 1.21 1.10 2c1iA1 ILE 419 HG23 -0.02 0.01 -0.41 -0.04 0.93 0.48 2c1iA1 ILE 419 HD13 0.15 -0.07 -0.17 -0.04 0.88 0.75 2c1iA1 HIS 420 H 0.08 0.13 0.12 -0.55 8.41 8.20 2c1iA1 HIS 420 HA 0.01 0.27 0.80 -0.75 4.63 4.96 2c1iA1 HIS 420 HB2 0.03 -0.05 0.00 -0.04 3.26 3.21 2c1iA1 HIS 420 HB3 0.01 -0.02 0.08 -0.04 3.20 3.22 2c1iA1 HIS 420 HD2 0.02 -0.06 -0.12 -0.04 6.97 6.77 2c1iA1 HIS 420 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2c1iA1 SER 421 H 0.14 0.22 0.13 -0.55 8.46 8.41 2c1iA1 SER 421 HA 0.04 0.06 0.14 -0.75 4.49 3.97 2c1iA1 SER 421 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 2c1iA1 SER 421 HB3 0.04 0.06 0.09 -0.04 3.93 4.08 2c1iA1 PRO 422 HA 0.01 0.08 0.43 -0.51 4.44 4.45 2c1iA1 PRO 422 HB2 0.02 0.01 -0.13 -0.04 2.28 2.13 2c1iA1 PRO 422 HB3 -0.01 -0.04 -0.34 -0.04 2.02 1.59 2c1iA1 PRO 422 HG2 -0.02 0.10 0.00 -0.04 2.03 2.07 2c1iA1 PRO 422 HG3 -0.01 0.16 -0.01 -0.04 2.03 2.13 2c1iA1 PRO 422 HD2 0.08 0.02 -0.13 -0.04 3.68 3.62 2c1iA1 PRO 422 HD3 0.03 0.11 0.11 -0.04 3.65 3.87 2c1iA1 THR 423 H 0.07 0.23 -0.28 -0.55 8.28 7.76 2c1iA1 THR 423 HA 0.06 0.06 0.42 -0.75 4.39 4.17 2c1iA1 THR 423 HB 0.11 0.12 0.15 -0.04 4.32 4.66 2c1iA1 THR 423 HG23 0.19 -0.00 -0.15 -0.04 1.22 1.21 2c1iA1 VAL 424 H 0.04 0.27 -0.11 -0.55 8.24 7.89 2c1iA1 VAL 424 HA 0.00 0.04 0.31 -0.75 4.13 3.73 2c1iA1 VAL 424 HB 0.01 0.08 0.12 -0.04 2.12 2.29 2c1iA1 VAL 424 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2c1iA1 VAL 424 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.85 2c1iA1 ASN 425 H 0.02 0.59 -0.17 -0.55 8.53 8.42 2c1iA1 ASN 425 HA 0.01 0.07 0.27 -0.75 4.76 4.36 2c1iA1 ASN 425 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 2c1iA1 ASN 425 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 2c1iA1 ASN 425 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 2c1iA1 ASN 425 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.55 2c1iA1 ALA 426 H 0.02 0.39 -0.29 -0.55 8.40 7.97 2c1iA1 ALA 426 HA -0.01 0.03 0.57 -0.75 4.34 4.19 2c1iA1 ALA 426 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2c1iA1 LEU 427 H 0.02 0.40 -0.35 -0.55 8.37 7.89 2c1iA1 LEU 427 HA -0.00 -0.05 0.22 -0.75 4.35 3.77 2c1iA1 LEU 427 HB2 0.05 0.09 0.09 -0.04 1.64 1.84 2c1iA1 LEU 427 HB3 0.01 0.14 0.10 -0.04 1.64 1.84 2c1iA1 LEU 427 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 2c1iA1 LEU 427 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 2c1iA1 LEU 427 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 2c1iA1 PRO 428 HA -0.37 0.08 0.43 -0.51 4.44 4.07 2c1iA1 PRO 428 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 2c1iA1 PRO 428 HB3 0.20 0.05 0.05 -0.04 2.02 2.29 2c1iA1 PRO 428 HG2 0.07 0.05 0.04 -0.04 2.03 2.15 2c1iA1 PRO 428 HG3 0.12 0.03 0.03 -0.04 2.03 2.18 2c1iA1 PRO 428 HD2 0.01 0.28 -0.22 -0.04 3.68 3.71 2c1iA1 PRO 428 HD3 0.02 0.20 0.07 -0.04 3.65 3.89 2c1iA1 ARG 429 H -0.02 0.23 -0.20 -0.55 8.46 7.91 2c1iA1 ARG 429 HA 0.00 0.05 0.45 -0.75 4.34 4.09 2c1iA1 ARG 429 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 2c1iA1 ARG 429 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2c1iA1 ARG 429 HG2 -0.02 0.25 0.15 -0.04 1.67 2.02 2c1iA1 ARG 429 HG3 -0.02 -0.02 -0.14 -0.04 1.67 1.45 2c1iA1 ARG 429 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 2c1iA1 ARG 429 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2c1iA1 VAL 430 H -0.03 0.50 -0.13 -0.55 8.24 8.02 2c1iA1 VAL 430 HA 0.04 0.03 0.52 -0.75 4.13 3.96 2c1iA1 VAL 430 HB -0.02 0.12 0.11 -0.04 2.12 2.29 2c1iA1 VAL 430 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 2c1iA1 VAL 430 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 2c1iA1 ILE 431 H -0.14 0.64 -0.07 -0.55 8.25 8.13 2c1iA1 ILE 431 HA 0.08 0.01 0.40 -0.75 4.18 3.92 2c1iA1 ILE 431 HB -0.71 0.07 0.12 -0.04 1.89 1.34 2c1iA1 ILE 431 HG12 -0.52 -0.03 -0.05 -0.04 1.49 0.85 2c1iA1 ILE 431 HG13 -0.20 0.03 0.02 -0.04 1.21 1.01 2c1iA1 ILE 431 HG23 -0.42 0.00 -0.12 -0.04 0.93 0.35 2c1iA1 ILE 431 HD13 -0.26 -0.02 -0.17 -0.04 0.88 0.40 2c1iA1 GLU 432 H -0.19 0.64 -0.02 -0.55 8.60 8.48 2c1iA1 GLU 432 HA 0.03 0.04 0.46 -0.75 4.29 4.07 2c1iA1 GLU 432 HB2 0.03 0.02 0.13 -0.04 2.09 2.22 2c1iA1 GLU 432 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.96 2c1iA1 GLU 432 HG2 0.18 -0.01 0.04 -0.04 2.34 2.51 2c1iA1 GLU 432 HG3 -0.12 0.15 0.10 -0.04 2.34 2.43 2c1iA1 TYR 433 H 0.15 0.55 -0.23 -0.55 8.29 8.21 2c1iA1 TYR 433 HA 0.04 -0.00 0.43 -0.75 4.56 4.27 2c1iA1 TYR 433 HB2 0.00 -0.03 0.11 -0.04 3.06 3.11 2c1iA1 TYR 433 HB3 -0.00 0.07 0.16 -0.04 2.98 3.17 2c1iA1 TYR 433 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.98 2c1iA1 TYR 433 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2c1iA1 LEU 434 H 0.17 0.52 -0.14 -0.55 8.37 8.38 2c1iA1 LEU 434 HA -0.05 0.04 0.34 -0.75 4.35 3.92 2c1iA1 LEU 434 HB2 0.25 0.07 0.09 -0.04 1.64 2.01 2c1iA1 LEU 434 HB3 -0.30 -0.04 -0.07 -0.04 1.64 1.19 2c1iA1 LEU 434 HG 0.16 0.06 0.01 -0.04 1.64 1.84 2c1iA1 LEU 434 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 2c1iA1 LEU 434 HD23 -0.35 0.00 -0.12 -0.04 0.89 0.39 2c1iA1 LYS 435 H 0.17 0.66 -0.08 -0.55 8.42 8.61 2c1iA1 LYS 435 HA 0.15 0.17 0.54 -0.75 4.32 4.43 2c1iA1 LYS 435 HB2 0.11 0.02 0.14 -0.04 1.87 2.11 2c1iA1 LYS 435 HB3 0.12 -0.05 0.07 -0.04 1.79 1.89 2c1iA1 LYS 435 HG2 0.32 0.05 0.06 -0.04 1.46 1.85 2c1iA1 LYS 435 HG3 0.33 0.08 0.07 -0.04 1.46 1.90 2c1iA1 LYS 435 HD2 0.10 -0.04 -0.02 -0.04 1.69 1.69 2c1iA1 LYS 435 HD3 0.16 -0.06 0.00 -0.04 1.68 1.74 2c1iA1 LYS 435 HE2 0.14 -0.05 0.05 -0.04 2.99 3.09 2c1iA1 LYS 435 HE3 0.18 -0.03 0.04 -0.04 2.99 3.14 2c1iA1 ASN 436 H -0.02 0.58 -0.21 -0.55 8.53 8.34 2c1iA1 ASN 436 HA -0.01 -0.00 0.47 -0.75 4.76 4.46 2c1iA1 ASN 436 HB2 -0.12 0.12 0.17 -0.04 2.88 3.01 2c1iA1 ASN 436 HB3 -0.06 -0.10 0.07 -0.04 2.79 2.67 2c1iA1 ASN 436 HD21 0.05 -0.10 -0.03 -0.04 7.03 6.90 2c1iA1 ASN 436 HD22 0.03 -0.06 -0.06 -0.04 7.74 7.62 2c1iA1 GLN 437 H -0.14 0.36 -0.38 -0.55 8.47 7.77 2c1iA1 GLN 437 HA -0.10 0.12 0.91 -0.75 4.36 4.53 2c1iA1 GLN 437 HB2 0.08 0.03 0.04 -0.04 2.15 2.26 2c1iA1 GLN 437 HB3 -0.04 -0.06 0.14 -0.04 2.02 2.03 2c1iA1 GLN 437 HG2 -0.96 0.28 -0.00 -0.04 2.40 1.68 2c1iA1 GLN 437 HG3 -0.39 -0.05 -0.02 -0.04 2.39 1.89 2c1iA1 GLN 437 HE21 -0.09 -0.06 -0.08 -0.04 6.97 6.70 2c1iA1 GLN 437 HE22 -0.57 0.03 -0.08 -0.04 7.69 7.03 2c1iA1 GLY 438 H -0.01 0.53 -0.29 -0.55 8.43 8.11 2c1iA1 GLY 438 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2c1iA1 GLY 438 HA3 -0.10 0.03 0.45 -0.51 4.01 3.88 2c1iA1 TYR 439 H 0.14 0.43 -0.02 -0.55 8.29 8.29 2c1iA1 TYR 439 HA -0.10 0.23 0.66 -0.75 4.56 4.59 2c1iA1 TYR 439 HB2 -0.22 -0.03 -0.18 -0.04 3.06 2.59 2c1iA1 TYR 439 HB3 -0.37 -0.04 -0.28 -0.04 2.98 2.25 2c1iA1 TYR 439 HD2 -0.15 0.06 -0.30 -0.04 7.15 6.73 2c1iA1 TYR 439 HE2 -0.05 0.04 -0.27 -0.04 6.85 6.52 2c1iA1 THR 440 H -0.00 0.72 0.44 -0.55 8.28 8.88 2c1iA1 THR 440 HA 0.10 0.14 0.88 -0.75 4.39 4.76 2c1iA1 THR 440 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 2c1iA1 THR 440 HG23 0.06 0.00 -0.12 -0.04 1.22 1.13 2c1iA1 PHE 441 H 0.35 0.19 0.15 -0.55 8.34 8.48 2c1iA1 PHE 441 HA 0.04 0.25 0.89 -0.75 4.62 5.04 2c1iA1 PHE 441 HB2 0.05 0.00 0.20 -0.04 3.15 3.36 2c1iA1 PHE 441 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 2c1iA1 PHE 441 HD2 0.02 0.00 -0.01 -0.04 7.28 7.25 2c1iA1 PHE 441 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.20 2c1iA1 PHE 441 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.14 2c1iA1 VAL 442 H 0.10 0.60 0.42 -0.55 8.24 8.81 2c1iA1 VAL 442 HA 0.08 0.14 0.88 -0.75 4.13 4.49 2c1iA1 VAL 442 HB 0.03 -0.06 -0.05 -0.04 2.12 2.00 2c1iA1 VAL 442 HG13 0.03 0.03 -0.30 -0.04 0.97 0.69 2c1iA1 VAL 442 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 2c1iA1 THR 443 H 0.05 0.13 0.09 -0.55 8.28 8.00 2c1iA1 THR 443 HA 0.06 0.16 0.62 -0.75 4.39 4.47 2c1iA1 THR 443 HB 0.03 -0.05 0.05 -0.04 4.32 4.30 2c1iA1 THR 443 HG23 0.06 0.06 -0.03 -0.04 1.22 1.27 2c1iA1 ILE 444 H 0.01 0.12 0.04 -0.55 8.25 7.88 2c1iA1 ILE 444 HA 0.02 0.12 0.23 -0.75 4.18 3.80 2c1iA1 ILE 444 HB 0.02 -0.02 0.03 -0.04 1.89 1.87 2c1iA1 ILE 444 HG12 0.06 -0.04 -0.06 -0.04 1.49 1.42 2c1iA1 ILE 444 HG13 0.22 0.01 -0.11 -0.04 1.21 1.29 2c1iA1 ILE 444 HG23 0.02 0.02 -0.24 -0.04 0.93 0.69 2c1iA1 ILE 444 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 2c1iA1 PRO 445 HA -0.05 0.08 0.46 -0.51 4.44 4.42 2c1iA1 PRO 445 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 2c1iA1 PRO 445 HB3 -0.03 0.10 0.04 -0.04 2.02 2.10 2c1iA1 PRO 445 HG2 -0.02 0.07 0.02 -0.04 2.03 2.06 2c1iA1 PRO 445 HG3 -0.03 0.09 0.00 -0.04 2.03 2.05 2c1iA1 PRO 445 HD2 -0.01 0.04 -0.03 -0.04 3.68 3.64 2c1iA1 PRO 445 HD3 -0.02 0.04 0.06 -0.04 3.65 3.69 2c1iA1 GLU 446 H 0.00 0.05 -0.35 -0.55 8.60 7.75 2c1iA1 GLU 446 HA -0.00 0.07 0.40 -0.75 4.29 4.00 2c1iA1 GLU 446 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2c1iA1 GLU 446 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 2c1iA1 GLU 446 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2c1iA1 GLU 446 HG3 0.01 -0.07 0.00 -0.04 2.34 2.24 2c1iA1 MET 447 H -0.00 0.40 -0.33 -0.55 8.47 7.99 2c1iA1 MET 447 HA -0.00 0.04 0.32 -0.75 4.52 4.13 2c1iA1 MET 447 HB2 0.01 -0.03 -0.13 -0.04 2.15 1.96 2c1iA1 MET 447 HB3 -0.00 0.07 -0.00 -0.04 2.03 2.05 2c1iA1 MET 447 HG2 0.01 0.06 -0.36 -0.04 2.63 2.30 2c1iA1 MET 447 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.44 2c1iA1 MET 447 HE3 0.01 -0.02 -0.26 -0.04 2.10 1.79 2c1iA1 LEU 448 H -0.04 0.30 -0.18 -0.55 8.37 7.90 2c1iA1 LEU 448 HA -0.03 0.17 0.52 -0.75 4.35 4.25 2c1iA1 LEU 448 HB2 -0.16 0.00 -0.02 -0.04 1.64 1.43 2c1iA1 LEU 448 HB3 -0.26 -0.05 -0.13 -0.04 1.64 1.15 2c1iA1 LEU 448 HG -0.06 -0.05 -0.22 -0.04 1.64 1.28 2c1iA1 LEU 448 HD13 -0.33 -0.03 -0.22 -0.04 0.93 0.32 2c1iA1 LEU 448 HD23 0.02 0.05 -0.15 -0.04 0.89 0.77 2c1iA1 ASN 449 H -0.05 0.31 0.07 -0.55 8.53 8.32 2c1iA1 ASN 449 HA -0.03 -0.00 0.37 -0.75 4.76 4.35 2c1iA1 ASN 449 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.84 2c1iA1 ASN 449 HB3 -0.01 0.15 0.04 -0.04 2.79 2.93 2c1iA1 ASN 449 HD21 -0.00 -0.02 -0.17 -0.04 7.03 6.80 2c1iA1 ASN 449 HD22 -0.01 0.51 -0.32 -0.04 7.74 7.88 2c1iA1 THR 450 H 0.00 0.13 0.18 -0.55 8.28 8.04 2c1iA1 THR 450 HA 0.00 0.01 0.24 -0.75 4.39 3.89 2c1iA1 THR 450 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 2c1iA1 THR 450 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 2c1iA1 ARG 451 H 0.01 0.60 -0.04 -0.55 8.46 8.48 2c1iA1 ARG 451 HA 0.08 0.00 0.28 -0.75 4.34 3.94 2c1iA1 ARG 451 HB2 0.04 0.05 0.02 -0.04 1.90 1.98 2c1iA1 ARG 451 HB3 0.24 -0.06 0.02 -0.04 1.80 1.95 2c1iA1 ARG 451 HG2 0.09 -0.07 0.04 -0.04 1.67 1.68 2c1iA1 ARG 451 HG3 0.05 -0.04 0.09 -0.04 1.67 1.73 2c1iA1 ARG 451 HD2 0.09 0.05 0.10 -0.04 3.22 3.42 2c1iA1 ARG 451 HD3 0.12 -0.06 0.06 -0.04 3.22 3.30 2c1iA1 LEU 452 H -0.05 0.39 -0.52 -0.55 8.37 7.65 2c1iA1 LEU 452 HA -0.17 -0.03 0.14 -0.75 4.35 3.53 2c1iA1 LEU 452 HB2 -0.08 0.13 0.00 -0.04 1.64 1.66 2c1iA1 LEU 452 HB3 -0.10 -0.05 -0.19 -0.04 1.64 1.26 2c1iA1 LEU 452 HG -0.25 -0.05 -0.23 -0.04 1.64 1.07 2c1iA1 LEU 452 HD13 -0.10 -0.00 -0.09 -0.04 0.93 0.69 2c1iA1 LEU 452 HD23 -0.56 -0.01 -0.18 -0.04 0.89 0.10 2c1iA1 LYS 453 H 0.23 0.21 0.19 -0.55 8.42 8.49 2c1iA1 LYS 453 HA 0.02 0.12 0.80 -0.75 4.32 4.51 2c1iA1 LYS 453 HB2 0.13 -0.03 0.03 -0.04 1.87 1.96 2c1iA1 LYS 453 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 2c1iA1 LYS 453 HG2 0.09 0.18 -0.51 -0.04 1.46 1.18 2c1iA1 LYS 453 HG3 0.06 -0.05 -0.07 -0.04 1.46 1.36 2c1iA1 LYS 453 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 2c1iA1 LYS 453 HD3 0.02 -0.06 0.09 -0.04 1.68 1.69 2c1iA1 LYS 453 HE2 0.02 -0.13 -0.01 -0.04 2.99 2.83 2c1iA1 LYS 453 HE3 0.02 0.22 -0.04 -0.04 2.99 3.15 2c1iA1 ALA 454 H -0.07 0.11 0.09 -0.55 8.40 7.99 2c1iA1 ALA 454 HA -0.12 0.06 0.40 -0.75 4.34 3.93 2c1iA1 ALA 454 HB3 -0.48 0.02 0.10 -0.04 1.41 1.01 2c1iA1 HIS 455 H 0.09 0.65 0.42 -0.55 8.41 9.02 2c1iA1 HIS 455 HA 0.29 0.17 0.47 -0.75 4.63 4.81 2c1iA1 HIS 455 HB2 0.06 0.08 0.05 -0.04 3.26 3.41 2c1iA1 HIS 455 HB3 0.05 -0.15 -0.11 -0.04 3.20 2.95 2c1iA1 HIS 455 HD2 0.04 0.00 -0.10 -0.04 6.97 6.87 2c1iA1 HIS 455 HE1 0.06 -0.11 -0.32 -0.04 7.75 7.33 2c1iA1 GLU 456 H 0.19 0.30 -0.49 -0.55 8.60 8.05 2c1iA1 GLU 456 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2c1iA1 GLU 456 HB2 0.11 0.03 0.04 -0.04 2.09 2.24 2c1iA1 GLU 456 HB3 -0.30 0.03 0.06 -0.04 1.99 1.74 2c1iA1 GLU 456 HG2 0.08 0.20 -0.09 -0.04 2.34 2.49 2c1iA1 GLU 456 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2c1iA1 LEU 457 H -0.18 0.13 0.21 -0.55 8.37 7.98 2c1iA1 LEU 457 HA -0.02 0.28 0.96 -0.75 4.35 4.81 2c1iA1 LEU 457 HB2 -0.08 -0.04 0.12 -0.04 1.64 1.60 2c1iA1 LEU 457 HB3 -0.26 -0.02 -0.09 -0.04 1.64 1.23 2c1iA1 LEU 457 HG -0.08 0.04 -0.06 -0.04 1.64 1.50 2c1iA1 LEU 457 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2c1iA1 LEU 457 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.67 2c1iA1 TYR 458 H -0.09 0.52 0.33 -0.55 8.29 8.51 2c1iA1 TYR 458 HA 0.00 0.25 0.85 -0.75 4.56 4.90 2c1iA1 TYR 458 HB2 -0.04 -0.09 -0.03 -0.04 3.06 2.86 2c1iA1 TYR 458 HB3 -0.00 0.11 -0.13 -0.04 2.98 2.93 2c1iA1 TYR 458 HD2 0.02 0.10 -0.22 -0.04 7.15 7.00 2c1iA1 TYR 458 HE2 0.03 0.07 -0.16 -0.04 6.85 6.75 2c1iA1 TYR 459 H 0.22 0.61 0.12 -0.55 8.29 8.68 2c1iA1 TYR 459 HA -0.04 0.06 0.80 -0.75 4.56 4.63 2c1iA1 TYR 459 HB2 -0.04 -0.09 0.02 -0.04 3.06 2.91 2c1iA1 TYR 459 HB3 -0.10 0.07 -0.04 -0.04 2.98 2.88 2c1iA1 TYR 459 HD2 -0.20 0.07 0.01 -0.04 7.15 6.98 2c1iA1 TYR 459 HE2 -0.20 0.02 -0.05 -0.04 6.85 6.58 2c1iA1 SER 460 H 0.17 0.46 0.09 -0.55 8.46 8.63 2c1iA1 SER 460 HA 0.09 0.11 0.51 -0.75 4.49 4.45 2c1iA1 SER 460 HB2 0.06 0.22 0.12 -0.04 3.95 4.31 2c1iA1 SER 460 HB3 0.09 0.05 -0.18 -0.04 3.93 3.84 2c1iA1 ARG 461 H 0.04 0.71 0.23 -0.55 8.46 8.89 2c1iA1 ARG 461 HA 0.04 0.06 0.32 -0.75 4.34 4.01 2c1iA1 ARG 461 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 2c1iA1 ARG 461 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 2c1iA1 ARG 461 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 2c1iA1 ARG 461 HG3 0.01 0.19 0.06 -0.04 1.67 1.88 2c1iA1 ARG 461 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 2c1iA1 ARG 461 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 2c1iA1 ASP 462 H 0.05 -0.07 -0.29 -0.55 8.40 7.54 2c1iA1 ASP 462 HA 0.06 0.27 0.76 -0.75 4.63 4.97 2c1iA1 ASP 462 HB2 0.02 -0.04 -0.06 -0.04 2.71 2.59 2c1iA1 ASP 462 HB3 0.04 -0.01 0.00 -0.04 2.70 2.69 2c1iA1 GLU 463 H 0.09 -0.07 -0.21 -0.55 8.60 7.86 2c1iA1 GLU 463 HA 0.05 0.36 0.79 -0.75 4.29 4.73 2c1iA1 GLU 463 HB2 0.07 -0.07 -0.01 -0.04 2.09 2.04 2c1iA1 GLU 463 HB3 -0.00 0.05 0.03 -0.04 1.99 2.02 2c1iA1 GLU 463 HG2 0.03 -0.06 -0.19 -0.04 2.34 2.07 2c1iA1 GLU 463 HG3 -0.00 0.03 -0.06 -0.04 2.34 2.26