============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 -12.986 -28.225 32.285 -99.200 -91.000 TRP6 4 1.020 -13.762 -26.048 31.775 -99.200 -91.000 TYR 10 0.840 -5.742 -28.862 21.054 -99.200 -91.000 HIS 11 0.900 -15.645 -26.079 18.966 -99.200 -91.000 TRP 34 1.040 -34.492 -0.127 11.076 -99.200 -91.000 TRP6 34 1.020 -32.293 -0.222 10.216 -99.200 -91.000 TYR 46 0.840 -27.988 9.783 31.318 -99.200 -91.000 TYR 53 0.840 -36.910 -0.216 34.722 -99.200 -91.000 HIS 58 0.900 -36.378 -3.856 22.972 -99.200 -91.000 TRP 70 1.040 -32.106 -17.437 24.967 -99.200 -91.000 TRP6 70 1.020 -29.777 -17.178 24.625 -99.200 -91.000 PHE 77 1.000 -20.969 -2.877 38.150 -99.200 -91.000 TYR 83 0.840 -20.655 13.848 36.189 -99.200 -91.000 TYR 85 0.840 -18.855 5.748 46.491 -99.200 -91.000 PHE 88 1.000 -21.841 2.205 36.328 -99.200 -91.000 HIS 102 0.900 -22.008 -21.514 28.649 -99.200 -91.000 HIS 108 0.900 -21.625 0.486 24.344 -99.200 -91.000 TYR 109 0.840 -27.809 -2.097 29.257 -99.200 -91.000 TYR 113 0.840 -24.714 13.342 30.704 -99.200 -91.000 PHE 114 1.000 -21.772 12.974 23.888 -99.200 -91.000 HIS 116 0.900 -31.704 16.178 26.292 -99.200 -91.000 TRP 117 1.040 -24.896 21.639 20.972 -99.200 -91.000 TRP6 117 1.020 -25.006 21.539 18.605 -99.200 -91.000 PHE 122 1.000 -24.041 9.439 21.325 -99.200 -91.000 PHE 157 1.000 -27.776 -8.049 25.184 -99.200 -91.000 PHE 158 1.000 -19.381 -6.735 28.824 -99.200 -91.000 PHE 164 1.000 -21.005 8.060 34.092 -99.200 -91.000 HIS 166 0.900 -13.573 13.688 25.586 -99.200 -91.000 TRP 167 1.040 -10.321 5.154 28.074 -99.200 -91.000 TRP6 167 1.020 -8.025 5.472 28.575 -99.200 -91.000 TYR 174 0.840 -17.524 3.662 35.166 -99.200 -91.000 HIS 178 0.900 -19.211 -6.007 39.061 -99.200 -91.000 HIS 188 0.900 -19.052 -22.636 34.456 -99.200 -91.000 HIS 199 0.900 -9.619 -20.964 34.614 -99.200 -91.000 PHE 217 1.000 -16.476 -5.250 11.351 -99.200 -91.000 PHE 220 1.000 -8.935 -4.939 16.135 -99.200 -91.000 PHE 221 1.000 -6.994 -8.805 20.365 -99.200 -91.000 TRP 227 1.040 -12.123 -19.584 16.608 -99.200 -91.000 TRP6 227 1.020 -13.446 -21.285 15.623 -99.200 -91.000 PHE 228 1.000 -10.343 -11.001 10.417 -99.200 -91.000 HIS 236 0.900 -14.572 -15.996 -1.459 -99.200 -91.000 HIS 239 0.900 -19.656 -11.249 -3.085 -99.200 -91.000 HIS 247 0.900 -20.017 -8.496 0.486 -99.200 -91.000 TYR 253 0.840 -19.485 -5.925 4.998 -99.200 -91.000 PHE 254 1.000 -15.916 -9.929 9.286 -99.200 -91.000 TYR 257 0.840 -6.963 -4.067 8.060 -99.200 -91.000 TYR 259 0.840 -5.611 -0.957 15.315 -99.200 -91.000 HIS 267 0.900 -11.000 -5.318 23.482 -99.200 -91.000 PHE 270 1.000 -14.914 -10.116 30.082 -99.200 -91.000 HIS 279 0.900 -12.713 -4.806 19.969 -99.200 -91.000 PHE 285 1.000 -13.028 3.729 16.875 -99.200 -91.000 TRP 289 1.040 -16.292 6.946 18.185 -99.200 -91.000 TRP6 289 1.020 -14.763 8.476 19.133 -99.200 -91.000 HIS 290 0.900 -17.635 8.278 21.548 -99.200 -91.000 PHE 314 1.000 -17.506 -17.158 14.503 -99.200 -91.000 TYR 318 0.840 -16.733 -21.595 18.812 -99.200 -91.000 HIS 320 0.900 -19.221 -28.891 16.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afoA1 ALA 33 HA 0.03 -0.11 0.23 -0.75 4.34 3.74 2afoA1 ALA 33 HB3 -0.00 0.00 0.04 -0.04 1.41 1.40 2afoA1 SER 34 H 0.08 0.05 0.10 -0.55 8.46 8.15 2afoA1 SER 34 HA 0.08 0.02 0.38 -0.75 4.49 4.21 2afoA1 SER 34 HB2 0.18 0.04 0.16 -0.04 3.95 4.29 2afoA1 SER 34 HB3 0.34 0.03 0.12 -0.04 3.93 4.38 2afoA1 ALA 35 H 0.07 0.11 0.16 -0.55 8.40 8.20 2afoA1 ALA 35 HA -0.08 0.25 0.78 -0.75 4.34 4.54 2afoA1 ALA 35 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2afoA1 TRP 36 H 0.19 0.09 -0.37 -0.55 7.97 7.33 2afoA1 TRP 36 HA 0.04 0.03 0.36 -0.75 4.62 4.30 2afoA1 TRP 36 HB2 0.03 0.05 0.06 -0.04 3.23 3.33 2afoA1 TRP 36 HB3 0.02 -0.06 0.09 -0.04 3.23 3.23 2afoA1 TRP 36 HD1 0.02 -0.12 0.00 -0.04 7.22 7.08 2afoA1 TRP 36 HE1 0.03 -0.03 0.03 -0.04 10.20 10.19 2afoA1 TRP 36 HE3 0.06 -0.09 -0.43 -0.04 7.59 7.08 2afoA1 TRP 36 HZ2 0.12 0.20 -0.01 -0.04 7.44 7.71 2afoA1 TRP 36 HZ3 0.11 0.11 -0.23 -0.04 7.13 7.09 2afoA1 TRP 36 HH2 0.23 0.07 -0.25 -0.04 7.19 7.19 2afoA1 PRO 37 HA -0.36 0.22 0.41 -0.51 4.44 4.19 2afoA1 PRO 37 HB2 -0.48 -0.01 -0.03 -0.04 2.28 1.72 2afoA1 PRO 37 HB3 -0.60 0.12 0.12 -0.04 2.02 1.62 2afoA1 PRO 37 HG2 -0.95 0.03 0.02 -0.04 2.03 1.08 2afoA1 PRO 37 HG3 -2.61 0.08 -0.03 -0.04 2.03 -0.57 2afoA1 PRO 37 HD2 -0.58 0.12 -0.15 -0.04 3.68 3.03 2afoA1 PRO 37 HD3 -1.85 -0.02 -0.02 -0.04 3.65 1.72 2afoA1 GLU 38 H -0.04 0.45 -0.58 -0.55 8.60 7.88 2afoA1 GLU 38 HA -0.00 0.15 0.74 -0.75 4.29 4.43 2afoA1 GLU 38 HB2 0.09 0.19 0.10 -0.04 2.09 2.44 2afoA1 GLU 38 HB3 0.15 -0.08 0.10 -0.04 1.99 2.12 2afoA1 GLU 38 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2afoA1 GLU 38 HG3 -0.08 -0.02 -0.07 -0.04 2.34 2.13 2afoA1 GLU 39 H 0.17 0.52 -0.09 -0.55 8.60 8.65 2afoA1 GLU 39 HA 0.28 -0.02 0.37 -0.75 4.29 4.17 2afoA1 GLU 39 HB2 0.24 0.22 0.15 -0.04 2.09 2.67 2afoA1 GLU 39 HB3 0.19 -0.02 0.01 -0.04 1.99 2.12 2afoA1 GLU 39 HG2 0.16 -0.06 0.04 -0.04 2.34 2.45 2afoA1 GLU 39 HG3 0.21 -0.03 0.12 -0.04 2.34 2.61 2afoA1 LYS 40 H 0.15 0.26 -0.38 -0.55 8.42 7.89 2afoA1 LYS 40 HA 0.21 0.03 0.42 -0.75 4.32 4.22 2afoA1 LYS 40 HB2 0.19 0.06 0.09 -0.04 1.87 2.18 2afoA1 LYS 40 HB3 0.15 -0.01 0.09 -0.04 1.79 1.99 2afoA1 LYS 40 HG2 0.09 0.16 0.04 -0.04 1.46 1.70 2afoA1 LYS 40 HG3 0.07 -0.10 0.00 -0.04 1.46 1.39 2afoA1 LYS 40 HD2 0.11 0.02 0.11 -0.04 1.69 1.88 2afoA1 LYS 40 HD3 0.10 0.03 0.04 -0.04 1.68 1.82 2afoA1 LYS 40 HE2 0.02 -0.13 0.10 -0.04 2.99 2.93 2afoA1 LYS 40 HE3 0.05 0.00 0.09 -0.04 2.99 3.09 2afoA1 ASN 41 H -0.01 0.40 -0.22 -0.55 8.53 8.15 2afoA1 ASN 41 HA -0.05 0.04 0.42 -0.75 4.76 4.42 2afoA1 ASN 41 HB2 -0.84 0.08 0.07 -0.04 2.88 2.16 2afoA1 ASN 41 HB3 -0.49 -0.09 0.10 -0.04 2.79 2.27 2afoA1 ASN 41 HD21 -0.06 -0.01 0.08 -0.04 7.03 7.00 2afoA1 ASN 41 HD22 -0.13 -0.05 0.08 -0.04 7.74 7.60 2afoA1 TYR 42 H 0.09 0.33 -0.39 -0.55 8.29 7.77 2afoA1 TYR 42 HA 0.05 0.17 0.92 -0.75 4.56 4.95 2afoA1 TYR 42 HB2 0.07 0.05 -0.01 -0.04 3.06 3.14 2afoA1 TYR 42 HB3 0.04 -0.08 0.09 -0.04 2.98 2.99 2afoA1 TYR 42 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 2afoA1 TYR 42 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 2afoA1 HIS 43 H 0.30 0.20 -0.08 -0.55 8.41 8.29 2afoA1 HIS 43 HA 0.10 -0.05 0.44 -0.75 4.63 4.37 2afoA1 HIS 43 HB2 0.11 0.01 0.09 -0.04 3.26 3.42 2afoA1 HIS 43 HB3 0.22 0.02 0.09 -0.04 3.20 3.49 2afoA1 HIS 43 HD2 -0.83 -0.12 -0.22 -0.04 6.97 5.75 2afoA1 HIS 43 HE1 -0.51 -0.02 0.02 -0.04 7.75 7.20 2afoA1 GLN 44 H -0.31 0.12 0.24 -0.55 8.47 7.97 2afoA1 GLN 44 HA -0.07 0.15 0.86 -0.75 4.36 4.55 2afoA1 GLN 44 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.09 2afoA1 GLN 44 HB3 -0.07 0.02 0.08 -0.04 2.02 2.02 2afoA1 GLN 44 HG2 -0.00 0.22 -0.04 -0.04 2.40 2.54 2afoA1 GLN 44 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.23 2afoA1 GLN 44 HE21 -0.08 -0.09 -0.07 -0.04 6.97 6.69 2afoA1 GLN 44 HE22 0.03 0.14 -0.12 -0.04 7.69 7.70 2afoA1 PRO 45 HA 0.01 0.36 0.59 -0.51 4.44 4.89 2afoA1 PRO 45 HB2 0.04 -0.06 -0.18 -0.04 2.28 2.05 2afoA1 PRO 45 HB3 0.36 0.03 -0.11 -0.04 2.02 2.25 2afoA1 PRO 45 HG2 -0.01 -0.06 -0.04 -0.04 2.03 1.87 2afoA1 PRO 45 HG3 0.07 -0.01 -0.01 -0.04 2.03 2.04 2afoA1 PRO 45 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 2afoA1 PRO 45 HD3 -0.09 0.16 0.12 -0.04 3.65 3.80 2afoA1 ALA 46 H -0.24 0.67 0.21 -0.55 8.40 8.50 2afoA1 ALA 46 HA -0.27 0.10 0.78 -0.75 4.34 4.19 2afoA1 ALA 46 HB3 -0.62 0.00 0.12 -0.04 1.41 0.87 2afoA1 ILE 47 H -0.09 0.20 -0.07 -0.55 8.25 7.74 2afoA1 ILE 47 HA -0.03 -0.00 0.39 -0.75 4.18 3.79 2afoA1 ILE 47 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 2afoA1 ILE 47 HG12 -0.01 -0.00 -0.06 -0.04 1.49 1.38 2afoA1 ILE 47 HG13 -0.04 0.07 -0.08 -0.04 1.21 1.12 2afoA1 ILE 47 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 2afoA1 ILE 47 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.79 2afoA1 LEU 48 H -0.00 0.10 0.16 -0.55 8.37 8.07 2afoA1 LEU 48 HA -0.01 0.10 0.56 -0.75 4.35 4.24 2afoA1 LEU 48 HB2 0.01 -0.02 0.00 -0.04 1.64 1.60 2afoA1 LEU 48 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 2afoA1 LEU 48 HG 0.00 0.04 0.05 -0.04 1.64 1.69 2afoA1 LEU 48 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.83 2afoA1 LEU 48 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2afoA1 ASN 49 H -0.00 0.08 0.15 -0.55 8.53 8.21 2afoA1 ASN 49 HA 0.01 0.25 0.64 -0.75 4.76 4.90 2afoA1 ASN 49 HB2 0.00 -0.08 0.17 -0.04 2.88 2.93 2afoA1 ASN 49 HB3 -0.00 0.15 0.08 -0.04 2.79 2.97 2afoA1 ASN 49 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2afoA1 ASN 49 HD22 -0.00 0.09 0.04 -0.04 7.74 7.82 2afoA1 SER 50 H 0.01 0.20 0.14 -0.55 8.46 8.26 2afoA1 SER 50 HA 0.01 0.12 0.33 -0.75 4.49 4.20 2afoA1 SER 50 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2afoA1 SER 50 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 2afoA1 SER 51 H 0.01 0.08 -0.16 -0.55 8.46 7.84 2afoA1 SER 51 HA 0.01 0.10 0.38 -0.75 4.49 4.23 2afoA1 SER 51 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2afoA1 SER 51 HB3 0.00 -0.03 0.04 -0.04 3.93 3.91 2afoA1 ALA 52 H 0.01 0.07 -0.21 -0.55 8.40 7.72 2afoA1 ALA 52 HA 0.01 0.08 0.44 -0.75 4.34 4.12 2afoA1 ALA 52 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 2afoA1 LEU 53 H 0.01 0.51 -0.25 -0.55 8.37 8.09 2afoA1 LEU 53 HA 0.02 0.01 0.33 -0.75 4.35 3.96 2afoA1 LEU 53 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 2afoA1 LEU 53 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 2afoA1 LEU 53 HG 0.02 0.09 -0.25 -0.04 1.64 1.45 2afoA1 LEU 53 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2afoA1 LEU 53 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2afoA1 ARG 54 H 0.01 0.49 -0.15 -0.55 8.46 8.25 2afoA1 ARG 54 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2afoA1 ARG 54 HB2 0.01 0.09 0.12 -0.04 1.90 2.07 2afoA1 ARG 54 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 2afoA1 ARG 54 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 2afoA1 ARG 54 HG3 0.01 0.21 0.05 -0.04 1.67 1.89 2afoA1 ARG 54 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2afoA1 ARG 54 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2afoA1 GLN 55 H 0.01 0.36 -0.26 -0.55 8.47 8.04 2afoA1 GLN 55 HA 0.02 0.01 0.39 -0.75 4.36 4.01 2afoA1 GLN 55 HB2 0.01 -0.01 0.14 -0.04 2.15 2.26 2afoA1 GLN 55 HB3 0.02 0.15 0.19 -0.04 2.02 2.34 2afoA1 GLN 55 HG2 0.02 0.01 -0.14 -0.04 2.40 2.24 2afoA1 GLN 55 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 2afoA1 GLN 55 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2afoA1 GLN 55 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2afoA1 ILE 56 H 0.02 0.52 -0.05 -0.55 8.25 8.20 2afoA1 ILE 56 HA 0.03 0.04 0.37 -0.75 4.18 3.87 2afoA1 ILE 56 HB 0.04 0.06 0.07 -0.04 1.89 2.02 2afoA1 ILE 56 HG12 0.03 0.31 0.05 -0.04 1.49 1.83 2afoA1 ILE 56 HG13 0.03 -0.06 -0.06 -0.04 1.21 1.09 2afoA1 ILE 56 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2afoA1 ILE 56 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2afoA1 ALA 57 H 0.03 0.51 -0.19 -0.55 8.40 8.20 2afoA1 ALA 57 HA 0.04 -0.04 0.41 -0.75 4.34 4.00 2afoA1 ALA 57 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 2afoA1 GLU 58 H 0.02 0.56 -0.09 -0.55 8.60 8.55 2afoA1 GLU 58 HA 0.02 0.02 0.57 -0.75 4.29 4.15 2afoA1 GLU 58 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 2afoA1 GLU 58 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2afoA1 GLU 58 HG2 0.01 0.18 0.09 -0.04 2.34 2.58 2afoA1 GLU 58 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2afoA1 GLY 59 H 0.03 0.41 -0.29 -0.55 8.43 8.03 2afoA1 GLY 59 HA2 0.03 -0.03 0.42 -0.51 4.01 3.92 2afoA1 GLY 59 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 2afoA1 THR 60 H 0.04 0.35 -0.31 -0.55 8.28 7.81 2afoA1 THR 60 HA 0.05 0.10 0.84 -0.75 4.39 4.62 2afoA1 THR 60 HB 0.05 0.05 -0.06 -0.04 4.32 4.32 2afoA1 THR 60 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 2afoA1 SER 61 H 0.05 0.19 0.10 -0.55 8.46 8.25 2afoA1 SER 61 HA 0.05 0.25 1.00 -0.75 4.49 5.03 2afoA1 SER 61 HB2 0.04 0.23 -0.06 -0.04 3.95 4.12 2afoA1 SER 61 HB3 0.05 0.04 0.16 -0.04 3.93 4.13 2afoA1 ILE 62 H 0.07 0.31 0.10 -0.55 8.25 8.18 2afoA1 ILE 62 HA 0.16 0.11 0.37 -0.75 4.18 4.06 2afoA1 ILE 62 HB 0.11 0.08 0.10 -0.04 1.89 2.14 2afoA1 ILE 62 HG12 0.19 0.09 -0.00 -0.04 1.49 1.72 2afoA1 ILE 62 HG13 0.35 -0.04 -0.07 -0.04 1.21 1.41 2afoA1 ILE 62 HG23 0.04 0.01 -0.02 -0.04 0.93 0.91 2afoA1 ILE 62 HD13 0.27 -0.00 -0.06 -0.04 0.88 1.05 2afoA1 SER 63 H 0.06 0.14 -0.13 -0.55 8.46 7.99 2afoA1 SER 63 HA 0.10 0.09 0.43 -0.75 4.49 4.36 2afoA1 SER 63 HB2 0.01 0.05 0.02 -0.04 3.95 4.00 2afoA1 SER 63 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2afoA1 GLU 64 H 0.08 0.10 -0.24 -0.55 8.60 7.99 2afoA1 GLU 64 HA 0.08 0.08 0.47 -0.75 4.29 4.16 2afoA1 GLU 64 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 2afoA1 GLU 64 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 2afoA1 GLU 64 HG2 0.04 -0.09 0.02 -0.04 2.34 2.27 2afoA1 GLU 64 HG3 0.04 0.10 0.02 -0.04 2.34 2.45 2afoA1 MET 65 H 0.11 0.50 -0.13 -0.55 8.47 8.41 2afoA1 MET 65 HA 0.06 0.08 0.41 -0.75 4.52 4.32 2afoA1 MET 65 HB2 0.08 0.05 0.09 -0.04 2.15 2.32 2afoA1 MET 65 HB3 0.14 0.07 0.12 -0.04 2.03 2.32 2afoA1 MET 65 HG2 -0.01 -0.13 -0.22 -0.04 2.63 2.24 2afoA1 MET 65 HG3 0.02 0.12 -0.04 -0.04 2.56 2.62 2afoA1 MET 65 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.85 2afoA1 TRP 66 H 0.33 0.54 -0.18 -0.55 7.97 8.12 2afoA1 TRP 66 HA 0.01 -0.04 0.36 -0.75 4.62 4.20 2afoA1 TRP 66 HB2 0.01 0.23 0.20 -0.04 3.23 3.63 2afoA1 TRP 66 HB3 0.01 0.09 0.09 -0.04 3.23 3.37 2afoA1 TRP 66 HD1 -0.00 0.03 -0.13 -0.04 7.22 7.07 2afoA1 TRP 66 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 2afoA1 TRP 66 HE3 0.02 0.07 -0.01 -0.04 7.59 7.63 2afoA1 TRP 66 HZ2 0.00 0.09 -0.01 -0.04 7.44 7.47 2afoA1 TRP 66 HZ3 0.02 -0.03 -0.06 -0.04 7.13 7.02 2afoA1 TRP 66 HH2 0.01 -0.02 -0.19 -0.04 7.19 6.94 2afoA1 GLN 67 H 0.21 0.40 -0.23 -0.55 8.47 8.31 2afoA1 GLN 67 HA 0.14 0.07 0.69 -0.75 4.36 4.50 2afoA1 GLN 67 HB2 0.13 -0.04 0.08 -0.04 2.15 2.28 2afoA1 GLN 67 HB3 0.10 0.06 0.16 -0.04 2.02 2.29 2afoA1 GLN 67 HG2 0.05 0.05 -0.20 -0.04 2.40 2.26 2afoA1 GLN 67 HG3 0.07 -0.04 0.02 -0.04 2.39 2.40 2afoA1 GLN 67 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2afoA1 GLN 67 HE22 0.04 0.04 -0.08 -0.04 7.69 7.65 2afoA1 ASN 68 H 0.08 0.60 0.04 -0.55 8.53 8.70 2afoA1 ASN 68 HA 0.05 0.17 0.73 -0.75 4.76 4.96 2afoA1 ASN 68 HB2 0.05 0.07 0.06 -0.04 2.88 3.01 2afoA1 ASN 68 HB3 0.04 -0.00 0.06 -0.04 2.79 2.85 2afoA1 ASN 68 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 2afoA1 ASN 68 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 2afoA1 ASP 69 H 0.04 0.44 0.06 -0.55 8.40 8.40 2afoA1 ASP 69 HA 0.26 0.25 0.99 -0.75 4.63 5.37 2afoA1 ASP 69 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 2afoA1 ASP 69 HB3 0.03 -0.05 0.02 -0.04 2.70 2.65 2afoA1 LEU 70 H -0.08 0.47 0.12 -0.55 8.37 8.33 2afoA1 LEU 70 HA -0.15 0.13 0.55 -0.75 4.35 4.13 2afoA1 LEU 70 HB2 -0.34 -0.06 -0.02 -0.04 1.64 1.18 2afoA1 LEU 70 HB3 -0.47 0.11 0.21 -0.04 1.64 1.45 2afoA1 LEU 70 HG -0.50 0.02 -0.32 -0.04 1.64 0.80 2afoA1 LEU 70 HD13 -0.29 -0.01 -0.18 -0.04 0.93 0.41 2afoA1 LEU 70 HD23 -1.52 -0.02 -0.05 -0.04 0.89 -0.74 2afoA1 GLN 71 H -0.14 0.50 0.08 -0.55 8.47 8.35 2afoA1 GLN 71 HA -0.13 -0.06 0.38 -0.75 4.36 3.79 2afoA1 GLN 71 HB2 -0.02 0.19 0.16 -0.04 2.15 2.44 2afoA1 GLN 71 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 2afoA1 GLN 71 HG2 0.02 -0.12 0.07 -0.04 2.40 2.33 2afoA1 GLN 71 HG3 -0.01 0.31 0.20 -0.04 2.39 2.85 2afoA1 GLN 71 HE21 0.19 -0.03 -0.01 -0.04 6.97 7.07 2afoA1 GLN 71 HE22 0.30 -0.06 -0.00 -0.04 7.69 7.88 2afoA1 PRO 72 HA -0.18 0.04 0.38 -0.51 4.44 4.16 2afoA1 PRO 72 HB2 -1.25 0.09 -0.14 -0.04 2.28 0.94 2afoA1 PRO 72 HB3 -0.40 -0.03 0.01 -0.04 2.02 1.56 2afoA1 PRO 72 HG2 -0.17 0.17 -0.12 -0.04 2.03 1.87 2afoA1 PRO 72 HG3 -0.14 -0.02 -0.06 -0.04 2.03 1.78 2afoA1 PRO 72 HD2 -0.19 0.07 -0.76 -0.04 3.68 2.75 2afoA1 PRO 72 HD3 -0.09 0.20 -0.15 -0.04 3.65 3.56 2afoA1 LEU 73 H -0.23 0.46 -0.53 -0.55 8.37 7.53 2afoA1 LEU 73 HA -0.12 0.09 0.66 -0.75 4.35 4.23 2afoA1 LEU 73 HB2 -0.11 0.17 0.16 -0.04 1.64 1.82 2afoA1 LEU 73 HB3 -0.05 -0.10 0.13 -0.04 1.64 1.57 2afoA1 LEU 73 HG -0.04 0.08 -0.04 -0.04 1.64 1.61 2afoA1 LEU 73 HD13 0.02 -0.02 0.01 -0.04 0.93 0.91 2afoA1 LEU 73 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 2afoA1 LEU 74 H -0.12 0.40 -0.28 -0.55 8.37 7.82 2afoA1 LEU 74 HA -0.09 0.11 0.56 -0.75 4.35 4.17 2afoA1 LEU 74 HB2 -0.08 0.13 0.22 -0.04 1.64 1.87 2afoA1 LEU 74 HB3 -0.08 -0.14 0.13 -0.04 1.64 1.51 2afoA1 LEU 74 HG -0.16 0.20 -0.12 -0.04 1.64 1.52 2afoA1 LEU 74 HD13 -0.12 -0.05 -0.02 -0.04 0.93 0.70 2afoA1 LEU 74 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 2afoA1 ILE 75 H -0.05 0.71 -0.02 -0.55 8.25 8.34 2afoA1 ILE 75 HA -0.02 0.06 0.68 -0.75 4.18 4.14 2afoA1 ILE 75 HB -0.01 -0.09 0.01 -0.04 1.89 1.76 2afoA1 ILE 75 HG12 -0.05 0.08 -0.25 -0.04 1.49 1.24 2afoA1 ILE 75 HG13 -0.01 -0.05 -0.41 -0.04 1.21 0.70 2afoA1 ILE 75 HG23 -0.04 -0.00 -0.32 -0.04 0.93 0.53 2afoA1 ILE 75 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2afoA1 GLU 76 H 0.04 0.09 0.10 -0.55 8.60 8.28 2afoA1 GLU 76 HA 0.13 0.17 0.52 -0.75 4.29 4.36 2afoA1 GLU 76 HB2 0.17 0.02 0.12 -0.04 2.09 2.36 2afoA1 GLU 76 HB3 0.14 -0.04 0.19 -0.04 1.99 2.24 2afoA1 GLU 76 HG2 0.31 -0.11 -0.07 -0.04 2.34 2.43 2afoA1 GLU 76 HG3 0.38 0.06 0.08 -0.04 2.34 2.82 2afoA1 ARG 77 H 0.12 0.17 0.13 -0.55 8.46 8.32 2afoA1 ARG 77 HA -0.07 -0.05 0.64 -0.75 4.34 4.11 2afoA1 ARG 77 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.80 2afoA1 ARG 77 HB3 0.02 0.12 -0.41 -0.04 1.80 1.49 2afoA1 ARG 77 HG2 0.04 0.11 0.07 -0.04 1.67 1.85 2afoA1 ARG 77 HG3 0.04 -0.23 0.09 -0.04 1.67 1.53 2afoA1 ARG 77 HD2 0.11 -0.03 0.09 -0.04 3.22 3.35 2afoA1 ARG 77 HD3 0.02 0.10 0.05 -0.04 3.22 3.35 2afoA1 TYR 78 H -0.00 0.09 0.02 -0.55 8.29 7.85 2afoA1 TYR 78 HA -0.00 0.17 0.70 -0.75 4.56 4.67 2afoA1 TYR 78 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 2afoA1 TYR 78 HB3 0.13 0.10 0.01 -0.04 2.98 3.18 2afoA1 TYR 78 HD2 0.12 0.10 -0.08 -0.04 7.15 7.25 2afoA1 TYR 78 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 2afoA1 PRO 79 HA -0.14 -0.02 0.48 -0.51 4.44 4.25 2afoA1 PRO 79 HB2 -0.12 0.09 0.08 -0.04 2.28 2.29 2afoA1 PRO 79 HB3 -0.51 0.06 0.13 -0.04 2.02 1.66 2afoA1 PRO 79 HG2 -0.03 0.07 0.11 -0.04 2.03 2.15 2afoA1 PRO 79 HG3 0.00 -0.19 0.22 -0.04 2.03 2.02 2afoA1 PRO 79 HD2 0.03 0.15 0.18 -0.04 3.68 4.00 2afoA1 PRO 79 HD3 0.01 0.14 0.30 -0.04 3.65 4.05 2afoA1 GLY 80 H -0.15 0.11 0.20 -0.55 8.43 8.04 2afoA1 GLY 80 HA2 -0.13 0.02 0.37 -0.51 4.01 3.75 2afoA1 GLY 80 HA3 -0.14 0.12 0.58 -0.51 4.01 4.06 2afoA1 SER 81 H -0.30 0.35 -0.24 -0.55 8.46 7.73 2afoA1 SER 81 HA -0.23 0.22 0.65 -0.75 4.49 4.38 2afoA1 SER 81 HB2 -0.57 0.00 0.12 -0.04 3.95 3.46 2afoA1 SER 81 HB3 -1.73 0.08 -0.01 -0.04 3.93 2.23 2afoA1 PRO 82 HA 0.00 0.10 0.44 -0.51 4.44 4.47 2afoA1 PRO 82 HB2 -0.00 0.04 0.07 -0.04 2.28 2.34 2afoA1 PRO 82 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2afoA1 PRO 82 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2afoA1 PRO 82 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 2afoA1 PRO 82 HD2 -0.08 0.07 0.23 -0.04 3.68 3.85 2afoA1 PRO 82 HD3 -0.09 0.19 0.27 -0.04 3.65 3.97 2afoA1 GLY 83 H -0.08 0.13 -0.16 -0.55 8.43 7.78 2afoA1 GLY 83 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 2afoA1 GLY 83 HA3 -0.03 0.54 0.41 -0.51 4.01 4.42 2afoA1 SER 84 H -0.09 0.13 -0.33 -0.55 8.46 7.63 2afoA1 SER 84 HA 0.07 0.12 0.38 -0.75 4.49 4.31 2afoA1 SER 84 HB2 -0.10 0.12 -0.15 -0.04 3.95 3.78 2afoA1 SER 84 HB3 -0.04 0.19 0.08 -0.04 3.93 4.12 2afoA1 TYR 85 H 0.13 0.35 -0.27 -0.55 8.29 7.95 2afoA1 TYR 85 HA 0.01 0.02 0.38 -0.75 4.56 4.23 2afoA1 TYR 85 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 2afoA1 TYR 85 HB3 -0.03 0.18 0.18 -0.04 2.98 3.26 2afoA1 TYR 85 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.04 2afoA1 TYR 85 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2afoA1 ALA 86 H 0.07 0.53 -0.01 -0.55 8.40 8.44 2afoA1 ALA 86 HA -0.16 -0.00 0.40 -0.75 4.34 3.83 2afoA1 ALA 86 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2afoA1 ALA 87 H 0.00 0.67 -0.17 -0.55 8.40 8.36 2afoA1 ALA 87 HA -0.02 0.06 0.39 -0.75 4.34 4.02 2afoA1 ALA 87 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 2afoA1 ARG 88 H -0.06 0.49 -0.22 -0.55 8.46 8.12 2afoA1 ARG 88 HA -0.44 -0.02 0.40 -0.75 4.34 3.52 2afoA1 ARG 88 HB2 -0.05 0.08 0.13 -0.04 1.90 2.02 2afoA1 ARG 88 HB3 -0.20 0.14 0.15 -0.04 1.80 1.85 2afoA1 ARG 88 HG2 -0.17 -0.01 -0.13 -0.04 1.67 1.32 2afoA1 ARG 88 HG3 -0.29 -0.04 0.00 -0.04 1.67 1.30 2afoA1 ARG 88 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.04 2afoA1 ARG 88 HD3 0.08 0.03 -0.06 -0.04 3.22 3.22 2afoA1 GLN 89 H -0.31 0.49 -0.19 -0.55 8.47 7.91 2afoA1 GLN 89 HA -0.24 0.00 0.41 -0.75 4.36 3.77 2afoA1 GLN 89 HB2 -0.22 0.12 0.14 -0.04 2.15 2.15 2afoA1 GLN 89 HB3 -0.19 -0.05 0.01 -0.04 2.02 1.75 2afoA1 GLN 89 HG2 -0.93 0.41 0.03 -0.04 2.40 1.88 2afoA1 GLN 89 HG3 -0.57 -0.07 -0.04 -0.04 2.39 1.67 2afoA1 GLN 89 HE21 -0.09 -0.01 -0.03 -0.04 6.97 6.79 2afoA1 GLN 89 HE22 -0.14 0.00 -0.01 -0.04 7.69 7.50 2afoA1 HIS 90 H -0.06 0.61 -0.11 -0.55 8.41 8.30 2afoA1 HIS 90 HA -0.13 -0.01 0.39 -0.75 4.63 4.12 2afoA1 HIS 90 HB2 -0.11 -0.01 0.08 -0.04 3.26 3.17 2afoA1 HIS 90 HB3 -0.15 0.15 0.18 -0.04 3.20 3.34 2afoA1 HIS 90 HD2 -0.15 -0.01 -0.10 -0.04 6.97 6.66 2afoA1 HIS 90 HE1 -0.07 0.43 0.14 -0.04 7.75 8.21 2afoA1 ILE 91 H -0.25 0.57 -0.14 -0.55 8.25 7.88 2afoA1 ILE 91 HA -0.55 0.03 0.36 -0.75 4.18 3.26 2afoA1 ILE 91 HB -0.56 0.08 0.11 -0.04 1.89 1.48 2afoA1 ILE 91 HG12 -0.51 -0.04 -0.02 -0.04 1.49 0.88 2afoA1 ILE 91 HG13 -0.26 0.15 0.06 -0.04 1.21 1.13 2afoA1 ILE 91 HG23 -1.12 -0.02 -0.20 -0.04 0.93 -0.45 2afoA1 ILE 91 HD13 -0.64 -0.03 -0.07 -0.04 0.88 0.10 2afoA1 MET 92 H -0.31 0.53 -0.14 -0.55 8.47 8.01 2afoA1 MET 92 HA -0.25 0.01 0.39 -0.75 4.52 3.92 2afoA1 MET 92 HB2 -0.18 0.09 0.14 -0.04 2.15 2.16 2afoA1 MET 92 HB3 -0.13 -0.04 -0.00 -0.04 2.03 1.81 2afoA1 MET 92 HG2 -0.17 -0.06 -0.03 -0.04 2.63 2.32 2afoA1 MET 92 HG3 -0.25 0.17 0.07 -0.04 2.56 2.51 2afoA1 MET 92 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.91 2afoA1 GLN 93 H -0.20 0.65 -0.16 -0.55 8.47 8.21 2afoA1 GLN 93 HA -0.11 -0.01 0.41 -0.75 4.36 3.89 2afoA1 GLN 93 HB2 -0.15 0.14 0.19 -0.04 2.15 2.29 2afoA1 GLN 93 HB3 -0.09 -0.06 -0.01 -0.04 2.02 1.82 2afoA1 GLN 93 HG2 -0.07 -0.07 0.02 -0.04 2.40 2.24 2afoA1 GLN 93 HG3 -0.11 0.09 0.08 -0.04 2.39 2.41 2afoA1 GLN 93 HE21 -0.04 -0.05 -0.05 -0.04 6.97 6.79 2afoA1 GLN 93 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 2afoA1 ARG 94 H -0.32 0.63 -0.07 -0.55 8.46 8.15 2afoA1 ARG 94 HA -0.15 -0.01 0.38 -0.75 4.34 3.81 2afoA1 ARG 94 HB2 -0.39 0.08 0.10 -0.04 1.90 1.65 2afoA1 ARG 94 HB3 -0.22 -0.08 0.01 -0.04 1.80 1.47 2afoA1 ARG 94 HG2 -0.58 0.18 0.12 -0.04 1.67 1.35 2afoA1 ARG 94 HG3 -0.65 -0.04 0.02 -0.04 1.67 0.96 2afoA1 ARG 94 HD2 -0.11 -0.06 -0.00 -0.04 3.22 3.01 2afoA1 ARG 94 HD3 -0.04 0.05 0.04 -0.04 3.22 3.23 2afoA1 ILE 95 H -0.25 0.36 -0.41 -0.55 8.25 7.40 2afoA1 ILE 95 HA -0.28 0.05 0.55 -0.75 4.18 3.74 2afoA1 ILE 95 HB -0.27 0.09 0.12 -0.04 1.89 1.80 2afoA1 ILE 95 HG12 -0.54 -0.05 -0.06 -0.04 1.49 0.80 2afoA1 ILE 95 HG13 -0.37 0.15 -0.01 -0.04 1.21 0.94 2afoA1 ILE 95 HG23 -0.50 -0.02 -0.21 -0.04 0.93 0.16 2afoA1 ILE 95 HD13 -0.37 -0.04 -0.13 -0.04 0.88 0.30 2afoA1 GLN 96 H -0.12 0.59 0.05 -0.55 8.47 8.45 2afoA1 GLN 96 HA 0.02 0.07 0.40 -0.75 4.36 4.09 2afoA1 GLN 96 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 2afoA1 GLN 96 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.96 2afoA1 GLN 96 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 2afoA1 GLN 96 HG3 -0.08 0.37 0.12 -0.04 2.39 2.76 2afoA1 GLN 96 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.82 2afoA1 GLN 96 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 2afoA1 ARG 97 H -0.05 0.35 -0.34 -0.55 8.46 7.88 2afoA1 ARG 97 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2afoA1 ARG 97 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 2afoA1 ARG 97 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.76 2afoA1 ARG 97 HG2 -0.06 0.18 0.01 -0.04 1.67 1.76 2afoA1 ARG 97 HG3 -0.02 -0.02 -0.19 -0.04 1.67 1.40 2afoA1 ARG 97 HD2 -0.04 -0.04 -0.05 -0.04 3.22 3.05 2afoA1 ARG 97 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 2afoA1 LEU 98 H 0.04 0.40 -0.49 -0.55 8.37 7.77 2afoA1 LEU 98 HA 0.06 -0.02 0.57 -0.75 4.35 4.21 2afoA1 LEU 98 HB2 0.24 0.20 0.08 -0.04 1.64 2.11 2afoA1 LEU 98 HB3 0.20 -0.19 0.10 -0.04 1.64 1.71 2afoA1 LEU 98 HG -0.01 0.25 0.11 -0.04 1.64 1.95 2afoA1 LEU 98 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 2afoA1 LEU 98 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.82 2afoA1 GLN 99 H 0.08 0.02 0.16 -0.55 8.47 8.18 2afoA1 GLN 99 HA 0.05 0.15 0.52 -0.75 4.36 4.32 2afoA1 GLN 99 HB2 0.04 -0.06 0.08 -0.04 2.15 2.17 2afoA1 GLN 99 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 2afoA1 GLN 99 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2afoA1 GLN 99 HG3 0.04 0.02 0.06 -0.04 2.39 2.46 2afoA1 GLN 99 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 2afoA1 GLN 99 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 2afoA1 ALA 100 H 0.10 -0.03 -0.05 -0.55 8.40 7.86 2afoA1 ALA 100 HA -0.09 0.06 0.35 -0.75 4.34 3.91 2afoA1 ALA 100 HB3 -0.23 0.02 -0.06 -0.04 1.41 1.09 2afoA1 ASP 101 H -0.19 0.16 0.11 -0.55 8.40 7.93 2afoA1 ASP 101 HA -0.01 0.20 0.54 -0.75 4.63 4.61 2afoA1 ASP 101 HB2 -0.06 0.05 0.17 -0.04 2.71 2.83 2afoA1 ASP 101 HB3 -0.11 -0.06 0.26 -0.04 2.70 2.75 2afoA1 TRP 102 H 0.18 0.54 -0.14 -0.55 7.97 8.00 2afoA1 TRP 102 HA 0.00 0.11 0.36 -0.75 4.62 4.34 2afoA1 TRP 102 HB2 -0.01 0.11 -0.03 -0.04 3.23 3.26 2afoA1 TRP 102 HB3 -0.01 -0.09 -0.22 -0.04 3.23 2.87 2afoA1 TRP 102 HD1 -0.01 0.22 -0.11 -0.04 7.22 7.28 2afoA1 TRP 102 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 2afoA1 TRP 102 HE3 0.00 -0.05 -0.55 -0.04 7.59 6.95 2afoA1 TRP 102 HZ2 0.01 -0.01 -0.10 -0.04 7.44 7.30 2afoA1 TRP 102 HZ3 -0.00 0.10 -0.26 -0.04 7.13 6.92 2afoA1 TRP 102 HH2 -0.00 -0.04 -0.21 -0.04 7.19 6.91 2afoA1 VAL 103 H 0.22 0.75 0.37 -0.55 8.24 9.02 2afoA1 VAL 103 HA 0.09 0.14 0.92 -0.75 4.13 4.53 2afoA1 VAL 103 HB 0.07 -0.02 0.21 -0.04 2.12 2.34 2afoA1 VAL 103 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2afoA1 VAL 103 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 2afoA1 LEU 104 H 0.06 0.19 0.15 -0.55 8.37 8.22 2afoA1 LEU 104 HA 0.04 0.32 1.04 -0.75 4.35 5.00 2afoA1 LEU 104 HB2 0.00 -0.01 0.12 -0.04 1.64 1.71 2afoA1 LEU 104 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 2afoA1 LEU 104 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 2afoA1 LEU 104 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.81 2afoA1 LEU 104 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.62 2afoA1 GLU 105 H 0.02 0.66 0.39 -0.55 8.60 9.13 2afoA1 GLU 105 HA 0.03 0.14 0.88 -0.75 4.29 4.59 2afoA1 GLU 105 HB2 0.03 -0.01 0.08 -0.04 2.09 2.16 2afoA1 GLU 105 HB3 0.04 -0.02 -0.08 -0.04 1.99 1.90 2afoA1 GLU 105 HG2 0.03 0.01 -0.08 -0.04 2.34 2.27 2afoA1 GLU 105 HG3 0.03 0.02 -0.46 -0.04 2.34 1.89 2afoA1 ILE 106 H 0.04 0.21 0.11 -0.55 8.25 8.06 2afoA1 ILE 106 HA 0.05 0.30 1.01 -0.75 4.18 4.79 2afoA1 ILE 106 HB 0.05 -0.02 0.17 -0.04 1.89 2.04 2afoA1 ILE 106 HG12 0.00 -0.02 -0.16 -0.04 1.49 1.27 2afoA1 ILE 106 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.11 2afoA1 ILE 106 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 2afoA1 ILE 106 HD13 -0.04 0.03 -0.10 -0.04 0.88 0.72 2afoA1 ASP 107 H 0.13 0.53 0.13 -0.55 8.40 8.65 2afoA1 ASP 107 HA 0.15 0.14 0.73 -0.75 4.63 4.89 2afoA1 ASP 107 HB2 0.14 0.06 -0.02 -0.04 2.71 2.85 2afoA1 ASP 107 HB3 0.20 -0.07 0.14 -0.04 2.70 2.93 2afoA1 THR 108 H 0.15 0.27 0.19 -0.55 8.28 8.34 2afoA1 THR 108 HA 0.19 0.37 1.12 -0.75 4.39 5.32 2afoA1 THR 108 HB 0.09 0.00 0.10 -0.04 4.32 4.47 2afoA1 THR 108 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.09 2afoA1 PHE 109 H -0.16 0.51 0.41 -0.55 8.34 8.55 2afoA1 PHE 109 HA -0.03 0.11 0.68 -0.75 4.62 4.63 2afoA1 PHE 109 HB2 -0.20 0.05 0.10 -0.04 3.15 3.06 2afoA1 PHE 109 HB3 -0.38 0.10 -0.25 -0.04 3.06 2.50 2afoA1 PHE 109 HD2 -0.20 0.15 -0.28 -0.04 7.28 6.91 2afoA1 PHE 109 HE2 -0.08 -0.04 -0.20 -0.04 7.38 7.03 2afoA1 PHE 109 HZ -0.12 -0.17 -0.53 -0.04 7.32 6.46 2afoA1 LEU 110 H 0.10 0.17 0.20 -0.55 8.37 8.29 2afoA1 LEU 110 HA -0.03 0.34 0.98 -0.75 4.35 4.88 2afoA1 LEU 110 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 2afoA1 LEU 110 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 2afoA1 LEU 110 HG -0.00 -0.03 -0.10 -0.04 1.64 1.47 2afoA1 LEU 110 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2afoA1 LEU 110 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.58 2afoA1 SER 111 H 0.06 0.46 0.35 -0.55 8.46 8.78 2afoA1 SER 111 HA 0.02 0.07 0.57 -0.75 4.49 4.40 2afoA1 SER 111 HB2 0.20 0.10 -0.15 -0.04 3.95 4.06 2afoA1 SER 111 HB3 -0.02 -0.06 -0.12 -0.04 3.93 3.68 2afoA1 GLN 112 H 0.05 0.14 0.13 -0.55 8.47 8.25 2afoA1 GLN 112 HA 0.30 -0.00 0.40 -0.75 4.36 4.30 2afoA1 GLN 112 HB2 0.20 -0.01 0.08 -0.04 2.15 2.37 2afoA1 GLN 112 HB3 0.11 0.03 0.10 -0.04 2.02 2.22 2afoA1 GLN 112 HG2 0.12 -0.00 -0.05 -0.04 2.40 2.43 2afoA1 GLN 112 HG3 0.10 0.04 -0.25 -0.04 2.39 2.25 2afoA1 GLN 112 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.89 2afoA1 GLN 112 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 2afoA1 THR 113 H 0.09 0.21 0.07 -0.55 8.28 8.10 2afoA1 THR 113 HA 0.20 0.22 0.69 -0.75 4.39 4.74 2afoA1 THR 113 HB -0.21 -0.06 0.13 -0.04 4.32 4.13 2afoA1 THR 113 HG23 -0.09 0.05 -0.27 -0.04 1.22 0.88 2afoA1 PRO 114 HA -0.17 0.10 0.43 -0.51 4.44 4.29 2afoA1 PRO 114 HB2 -0.65 0.04 -0.01 -0.04 2.28 1.61 2afoA1 PRO 114 HB3 -0.28 0.05 0.10 -0.04 2.02 1.85 2afoA1 PRO 114 HG2 -0.03 -0.06 0.07 -0.04 2.03 1.97 2afoA1 PRO 114 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 2afoA1 PRO 114 HD2 -0.05 0.09 0.19 -0.04 3.68 3.86 2afoA1 PRO 114 HD3 0.17 0.19 0.20 -0.04 3.65 4.17 2afoA1 TYR 115 H -0.28 0.06 -0.54 -0.55 8.29 6.97 2afoA1 TYR 115 HA -0.14 0.19 0.80 -0.75 4.56 4.65 2afoA1 TYR 115 HB2 -0.43 0.02 -0.02 -0.04 3.06 2.59 2afoA1 TYR 115 HB3 -0.24 0.02 0.13 -0.04 2.98 2.85 2afoA1 TYR 115 HD2 -0.39 0.02 -0.02 -0.04 7.15 6.71 2afoA1 TYR 115 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.72 2afoA1 GLY 116 H -0.07 0.49 -0.22 -0.55 8.43 8.08 2afoA1 GLY 116 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 2afoA1 GLY 116 HA3 -0.08 0.18 0.70 -0.51 4.01 4.30 2afoA1 TYR 117 H -0.11 0.08 0.14 -0.55 8.29 7.85 2afoA1 TYR 117 HA -0.01 0.14 0.41 -0.75 4.56 4.35 2afoA1 TYR 117 HB2 -0.03 0.00 0.09 -0.04 3.06 3.08 2afoA1 TYR 117 HB3 -0.01 0.02 -0.05 -0.04 2.98 2.89 2afoA1 TYR 117 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.03 2afoA1 TYR 117 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 2afoA1 ARG 118 H 0.09 0.51 0.38 -0.55 8.46 8.88 2afoA1 ARG 118 HA -0.08 0.15 0.76 -0.75 4.34 4.40 2afoA1 ARG 118 HB2 -0.14 -0.01 -0.04 -0.04 1.90 1.67 2afoA1 ARG 118 HB3 -0.39 -0.00 0.01 -0.04 1.80 1.38 2afoA1 ARG 118 HG2 -0.18 0.03 -0.05 -0.04 1.67 1.42 2afoA1 ARG 118 HG3 -0.15 0.18 -0.59 -0.04 1.67 1.06 2afoA1 ARG 118 HD2 -0.50 -0.05 -0.13 -0.04 3.22 2.50 2afoA1 ARG 118 HD3 -0.55 -0.07 -0.10 -0.04 3.22 2.46 2afoA1 SER 119 H -0.23 0.16 0.15 -0.55 8.46 7.99 2afoA1 SER 119 HA -0.12 0.30 0.94 -0.75 4.49 4.85 2afoA1 SER 119 HB2 -0.09 -0.01 -0.01 -0.04 3.95 3.80 2afoA1 SER 119 HB3 -0.14 -0.04 0.08 -0.04 3.93 3.79 2afoA1 PHE 120 H -0.29 0.74 0.42 -0.55 8.34 8.66 2afoA1 PHE 120 HA -0.17 0.07 0.89 -0.75 4.62 4.66 2afoA1 PHE 120 HB2 -1.73 0.10 -0.05 -0.04 3.15 1.43 2afoA1 PHE 120 HB3 -0.24 -0.12 -0.10 -0.04 3.06 2.56 2afoA1 PHE 120 HD2 -0.29 -0.01 -0.25 -0.04 7.28 6.69 2afoA1 PHE 120 HE2 -0.23 0.01 -0.11 -0.04 7.38 7.01 2afoA1 PHE 120 HZ -0.65 0.02 -0.11 -0.04 7.32 6.53 2afoA1 SER 121 H 0.19 0.09 0.09 -0.55 8.46 8.28 2afoA1 SER 121 HA 0.22 0.38 0.95 -0.75 4.49 5.29 2afoA1 SER 121 HB2 0.18 -0.07 0.02 -0.04 3.95 4.05 2afoA1 SER 121 HB3 0.15 0.09 -0.14 -0.04 3.93 3.99 2afoA1 ASN 122 H 0.35 0.72 0.25 -0.55 8.53 9.31 2afoA1 ASN 122 HA 0.39 0.06 0.77 -0.75 4.76 5.23 2afoA1 ASN 122 HB2 0.27 0.03 0.15 -0.04 2.88 3.29 2afoA1 ASN 122 HB3 0.19 0.07 -0.01 -0.04 2.79 3.00 2afoA1 ASN 122 HD21 0.36 0.15 0.13 -0.04 7.03 7.63 2afoA1 ASN 122 HD22 0.34 0.06 0.02 -0.04 7.74 8.11 2afoA1 ILE 123 H 0.16 0.62 0.35 -0.55 8.25 8.84 2afoA1 ILE 123 HA 0.02 0.24 1.06 -0.75 4.18 4.74 2afoA1 ILE 123 HB -0.02 -0.07 0.20 -0.04 1.89 1.95 2afoA1 ILE 123 HG12 -0.19 0.03 -0.09 -0.04 1.49 1.20 2afoA1 ILE 123 HG13 -0.18 -0.01 -0.20 -0.04 1.21 0.78 2afoA1 ILE 123 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.57 2afoA1 ILE 123 HD13 -0.78 -0.01 -0.00 -0.04 0.88 0.05 2afoA1 ILE 124 H 0.03 0.72 0.34 -0.55 8.25 8.79 2afoA1 ILE 124 HA -0.01 0.29 1.25 -0.75 4.18 4.96 2afoA1 ILE 124 HB 0.02 -0.03 0.12 -0.04 1.89 1.97 2afoA1 ILE 124 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 2afoA1 ILE 124 HG13 -0.03 -0.01 -0.39 -0.04 1.21 0.74 2afoA1 ILE 124 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.68 2afoA1 ILE 124 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.73 2afoA1 SER 125 H 0.02 0.76 0.32 -0.55 8.46 9.01 2afoA1 SER 125 HA 0.10 0.24 0.90 -0.75 4.49 4.98 2afoA1 SER 125 HB2 -0.09 -0.04 -0.09 -0.04 3.95 3.68 2afoA1 SER 125 HB3 -0.19 -0.06 0.14 -0.04 3.93 3.78 2afoA1 THR 126 H 0.23 0.66 0.28 -0.55 8.28 8.90 2afoA1 THR 126 HA 0.25 0.21 1.24 -0.75 4.39 5.33 2afoA1 THR 126 HB 0.03 -0.05 -0.00 -0.04 4.32 4.26 2afoA1 THR 126 HG23 -0.19 0.04 -0.26 -0.04 1.22 0.77 2afoA1 LEU 127 H 0.03 0.76 0.33 -0.55 8.37 8.94 2afoA1 LEU 127 HA -0.25 0.20 0.84 -0.75 4.35 4.39 2afoA1 LEU 127 HB2 -0.30 -0.03 0.25 -0.04 1.64 1.52 2afoA1 LEU 127 HB3 -0.34 0.02 0.04 -0.04 1.64 1.32 2afoA1 LEU 127 HG -2.29 -0.04 -0.20 -0.04 1.64 -0.93 2afoA1 LEU 127 HD13 -0.73 0.01 -0.03 -0.04 0.93 0.14 2afoA1 LEU 127 HD23 -1.12 0.04 -0.33 -0.04 0.89 -0.56 2afoA1 ASN 128 H -0.06 0.22 0.14 -0.55 8.53 8.28 2afoA1 ASN 128 HA -0.01 0.00 0.37 -0.75 4.76 4.37 2afoA1 ASN 128 HB2 -0.02 0.23 0.05 -0.04 2.88 3.10 2afoA1 ASN 128 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.74 2afoA1 ASN 128 HD21 -0.09 0.01 0.06 -0.04 7.03 6.97 2afoA1 ASN 128 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.69 2afoA1 PRO 129 HA 0.03 0.11 0.24 -0.51 4.44 4.31 2afoA1 PRO 129 HB2 0.04 -0.03 0.00 -0.04 2.28 2.26 2afoA1 PRO 129 HB3 0.04 0.03 0.00 -0.04 2.02 2.05 2afoA1 PRO 129 HG2 0.03 0.03 0.04 -0.04 2.03 2.08 2afoA1 PRO 129 HG3 0.03 0.08 -0.03 -0.04 2.03 2.07 2afoA1 PRO 129 HD2 0.02 0.07 0.15 -0.04 3.68 3.87 2afoA1 PRO 129 HD3 0.01 0.08 0.09 -0.04 3.65 3.79 2afoA1 THR 130 H 0.05 0.02 -0.28 -0.55 8.28 7.52 2afoA1 THR 130 HA 0.06 0.17 0.57 -0.75 4.39 4.44 2afoA1 THR 130 HB -0.07 0.00 0.12 -0.04 4.32 4.33 2afoA1 THR 130 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 2afoA1 ALA 131 H 0.13 0.51 -0.46 -0.55 8.40 8.04 2afoA1 ALA 131 HA -0.10 -0.10 0.38 -0.75 4.34 3.76 2afoA1 ALA 131 HB3 -0.23 0.01 -0.04 -0.04 1.41 1.11 2afoA1 LYS 132 H -0.24 0.03 0.21 -0.55 8.42 7.87 2afoA1 LYS 132 HA -0.24 0.03 0.32 -0.75 4.32 3.68 2afoA1 LYS 132 HB2 -0.55 0.05 0.17 -0.04 1.87 1.50 2afoA1 LYS 132 HB3 -1.75 -0.03 -0.01 -0.04 1.79 -0.05 2afoA1 LYS 132 HG2 -0.63 0.05 0.09 -0.04 1.46 0.93 2afoA1 LYS 132 HG3 -0.47 -0.02 0.15 -0.04 1.46 1.07 2afoA1 LYS 132 HD2 -1.95 0.01 0.03 -0.04 1.69 -0.26 2afoA1 LYS 132 HD3 -0.64 -0.04 0.05 -0.04 1.68 1.01 2afoA1 LYS 132 HE2 -0.91 0.06 0.02 -0.04 2.99 2.11 2afoA1 LYS 132 HE3 -0.80 -0.12 0.03 -0.04 2.99 2.06 2afoA1 ARG 133 H -0.15 0.43 0.10 -0.55 8.46 8.28 2afoA1 ARG 133 HA 0.18 0.41 1.09 -0.75 4.34 5.27 2afoA1 ARG 133 HB2 -0.04 0.02 0.18 -0.04 1.90 2.02 2afoA1 ARG 133 HB3 0.06 -0.05 0.07 -0.04 1.80 1.84 2afoA1 ARG 133 HG2 0.36 0.08 -0.04 -0.04 1.67 2.02 2afoA1 ARG 133 HG3 0.16 -0.12 -0.18 -0.04 1.67 1.48 2afoA1 ARG 133 HD2 0.26 -0.03 -0.03 -0.04 3.22 3.37 2afoA1 ARG 133 HD3 0.05 0.04 -0.05 -0.04 3.22 3.21 2afoA1 HIS 134 H 0.13 0.54 0.33 -0.55 8.41 8.87 2afoA1 HIS 134 HA -0.03 0.19 0.76 -0.75 4.63 4.80 2afoA1 HIS 134 HB2 -0.03 -0.02 -0.14 -0.04 3.26 3.03 2afoA1 HIS 134 HB3 -0.04 -0.01 -0.26 -0.04 3.20 2.85 2afoA1 HIS 134 HD2 -0.03 -0.10 -0.49 -0.04 6.97 6.30 2afoA1 HIS 134 HE1 0.05 0.16 -0.11 -0.04 7.75 7.80 2afoA1 LEU 135 H -0.02 0.68 0.36 -0.55 8.37 8.85 2afoA1 LEU 135 HA -0.25 0.03 0.76 -0.75 4.35 4.14 2afoA1 LEU 135 HB2 -0.42 0.04 0.05 -0.04 1.64 1.27 2afoA1 LEU 135 HB3 -0.12 0.01 0.17 -0.04 1.64 1.66 2afoA1 LEU 135 HG -0.19 -0.03 -0.27 -0.04 1.64 1.11 2afoA1 LEU 135 HD13 -0.77 0.01 -0.01 -0.04 0.93 0.12 2afoA1 LEU 135 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 2afoA1 VAL 136 H -0.15 0.59 0.32 -0.55 8.24 8.46 2afoA1 VAL 136 HA -0.06 0.36 1.26 -0.75 4.13 4.94 2afoA1 VAL 136 HB -0.14 -0.06 0.09 -0.04 2.12 1.97 2afoA1 VAL 136 HG13 -0.16 -0.02 -0.26 -0.04 0.97 0.48 2afoA1 VAL 136 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.61 2afoA1 LEU 137 H -0.09 0.62 0.43 -0.55 8.37 8.78 2afoA1 LEU 137 HA -0.10 0.25 1.07 -0.75 4.35 4.81 2afoA1 LEU 137 HB2 -0.12 -0.03 0.16 -0.04 1.64 1.62 2afoA1 LEU 137 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.61 2afoA1 LEU 137 HG -0.02 0.04 -0.06 -0.04 1.64 1.55 2afoA1 LEU 137 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2afoA1 LEU 137 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2afoA1 ALA 138 H -0.10 0.61 0.44 -0.55 8.40 8.80 2afoA1 ALA 138 HA -0.33 0.30 0.95 -0.75 4.34 4.51 2afoA1 ALA 138 HB3 -0.09 -0.03 -0.08 -0.04 1.41 1.16 2afoA1 CYS 139 H -0.11 0.61 0.47 -0.55 8.50 8.92 2afoA1 CYS 139 HA 0.17 0.10 0.54 -0.75 4.58 4.63 2afoA1 CYS 139 HB2 0.03 0.02 0.27 -0.04 2.97 3.25 2afoA1 CYS 139 HB3 -0.03 0.09 -0.10 -0.04 2.97 2.89 2afoA1 HIS 140 H 0.16 0.20 0.26 -0.55 8.41 8.48 2afoA1 HIS 140 HA 0.35 0.15 1.08 -0.75 4.63 5.45 2afoA1 HIS 140 HB2 0.20 -0.11 0.04 -0.04 3.26 3.35 2afoA1 HIS 140 HB3 0.23 -0.07 0.05 -0.04 3.20 3.37 2afoA1 HIS 140 HD2 0.15 0.02 0.12 -0.04 6.97 7.21 2afoA1 HIS 140 HE1 0.13 0.19 -0.13 -0.04 7.75 7.90 2afoA1 TYR 141 H 0.37 0.60 0.26 -0.55 8.29 8.97 2afoA1 TYR 141 HA 0.02 0.25 0.96 -0.75 4.56 5.03 2afoA1 TYR 141 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 2afoA1 TYR 141 HB3 0.19 -0.02 -0.03 -0.04 2.98 3.07 2afoA1 TYR 141 HD2 0.11 -0.00 -0.20 -0.04 7.15 7.02 2afoA1 TYR 141 HE2 0.08 0.12 0.00 -0.04 6.85 7.02 2afoA1 ASP 142 H 0.04 -0.08 0.09 -0.55 8.40 7.90 2afoA1 ASP 142 HA -0.15 0.39 0.72 -0.75 4.63 4.83 2afoA1 ASP 142 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 2afoA1 ASP 142 HB3 -0.18 -0.14 0.26 -0.04 2.70 2.59 2afoA1 SER 143 H 0.09 0.35 -0.08 -0.55 8.46 8.28 2afoA1 SER 143 HA 0.24 0.23 0.82 -0.75 4.49 5.03 2afoA1 SER 143 HB2 0.19 0.01 -0.14 -0.04 3.95 3.97 2afoA1 SER 143 HB3 0.09 0.23 -0.09 -0.04 3.93 4.11 2afoA1 LYS 144 H 0.36 0.15 0.07 -0.55 8.42 8.45 2afoA1 LYS 144 HA -0.13 -0.01 0.37 -0.75 4.32 3.80 2afoA1 LYS 144 HB2 -0.26 -0.06 0.12 -0.04 1.87 1.63 2afoA1 LYS 144 HB3 -0.47 -0.04 0.06 -0.04 1.79 1.30 2afoA1 LYS 144 HG2 -1.17 0.18 -0.19 -0.04 1.46 0.24 2afoA1 LYS 144 HG3 -0.51 0.10 0.06 -0.04 1.46 1.07 2afoA1 LYS 144 HD2 -1.03 -0.11 0.04 -0.04 1.69 0.56 2afoA1 LYS 144 HD3 -1.07 -0.06 -0.00 -0.04 1.68 0.51 2afoA1 LYS 144 HE2 -0.49 -0.07 0.03 -0.04 2.99 2.42 2afoA1 LYS 144 HE3 -0.92 0.06 -0.01 -0.04 2.99 2.08 2afoA1 TYR 145 H -0.19 0.14 0.18 -0.55 8.29 7.87 2afoA1 TYR 145 HA -0.16 0.01 0.54 -0.75 4.56 4.20 2afoA1 TYR 145 HB2 -0.26 -0.04 0.14 -0.04 3.06 2.85 2afoA1 TYR 145 HB3 -0.23 0.10 0.21 -0.04 2.98 3.02 2afoA1 TYR 145 HD2 -0.89 0.05 -0.03 -0.04 7.15 6.24 2afoA1 TYR 145 HE2 -0.34 -0.01 -0.08 -0.04 6.85 6.39 2afoA1 PHE 146 H -0.62 0.24 0.22 -0.55 8.34 7.63 2afoA1 PHE 146 HA -0.59 0.13 0.76 -0.75 4.62 4.17 2afoA1 PHE 146 HB2 -0.18 -0.10 0.05 -0.04 3.15 2.88 2afoA1 PHE 146 HB3 -0.21 0.12 -0.03 -0.04 3.06 2.90 2afoA1 PHE 146 HD2 -0.53 -0.00 -0.06 -0.04 7.28 6.65 2afoA1 PHE 146 HE2 -1.04 -0.07 -0.05 -0.04 7.38 6.18 2afoA1 PHE 146 HZ -0.63 0.03 -0.00 -0.04 7.32 6.68 2afoA1 SER 147 H -0.22 0.13 0.12 -0.55 8.46 7.93 2afoA1 SER 147 HA -0.21 0.04 0.56 -0.75 4.49 4.13 2afoA1 SER 147 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 2afoA1 SER 147 HB3 0.01 -0.00 0.12 -0.04 3.93 4.02 2afoA1 HIS 148 H -0.16 0.06 0.18 -0.55 8.41 7.94 2afoA1 HIS 148 HA 0.10 0.22 0.50 -0.75 4.63 4.70 2afoA1 HIS 148 HB2 0.05 -0.04 0.10 -0.04 3.26 3.33 2afoA1 HIS 148 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.11 2afoA1 HIS 148 HD2 0.08 0.07 -0.03 -0.04 6.97 7.05 2afoA1 HIS 148 HE1 0.08 0.01 0.01 -0.04 7.75 7.80 2afoA1 TRP 149 H 0.29 0.52 0.22 -0.55 7.97 8.45 2afoA1 TRP 149 HA 0.03 0.13 0.91 -0.75 4.62 4.93 2afoA1 TRP 149 HB2 -0.02 0.11 -0.10 -0.04 3.23 3.19 2afoA1 TRP 149 HB3 -0.03 -0.02 0.14 -0.04 3.23 3.28 2afoA1 TRP 149 HD1 0.00 0.03 0.02 -0.04 7.22 7.23 2afoA1 TRP 149 HE1 0.00 0.01 -0.00 -0.04 10.20 10.16 2afoA1 TRP 149 HE3 -0.03 -0.03 -0.03 -0.04 7.59 7.46 2afoA1 TRP 149 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 2afoA1 TRP 149 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2afoA1 TRP 149 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 2afoA1 ASN 150 H -0.35 0.20 0.10 -0.55 8.53 7.94 2afoA1 ASN 150 HA -0.33 0.05 0.33 -0.75 4.76 4.05 2afoA1 ASN 150 HB2 -0.71 0.18 -0.05 -0.04 2.88 2.26 2afoA1 ASN 150 HB3 -0.42 0.02 0.22 -0.04 2.79 2.57 2afoA1 ASN 150 HD21 -1.09 0.01 -0.02 -0.04 7.03 5.89 2afoA1 ASN 150 HD22 -1.30 0.02 -0.02 -0.04 7.74 6.40 2afoA1 ASN 151 H -0.05 0.05 -0.23 -0.55 8.53 7.75 2afoA1 ASN 151 HA -0.04 -0.01 0.20 -0.75 4.76 4.15 2afoA1 ASN 151 HB2 -0.06 0.26 0.00 -0.04 2.88 3.03 2afoA1 ASN 151 HB3 -0.05 -0.01 0.16 -0.04 2.79 2.86 2afoA1 ASN 151 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.83 2afoA1 ASN 151 HD22 -0.08 0.10 -0.22 -0.04 7.74 7.50 2afoA1 ARG 152 H 0.05 0.27 -0.66 -0.55 8.46 7.57 2afoA1 ARG 152 HA 0.00 0.16 0.86 -0.75 4.34 4.60 2afoA1 ARG 152 HB2 0.25 0.14 0.12 -0.04 1.90 2.37 2afoA1 ARG 152 HB3 0.12 -0.04 0.00 -0.04 1.80 1.84 2afoA1 ARG 152 HG2 0.05 0.00 -0.05 -0.04 1.67 1.63 2afoA1 ARG 152 HG3 0.06 0.20 -0.06 -0.04 1.67 1.84 2afoA1 ARG 152 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.29 2afoA1 ARG 152 HD3 0.31 -0.04 -0.01 -0.04 3.22 3.43 2afoA1 VAL 153 H -0.00 0.23 0.15 -0.55 8.24 8.07 2afoA1 VAL 153 HA 0.11 0.16 0.89 -0.75 4.13 4.54 2afoA1 VAL 153 HB -0.04 0.01 0.03 -0.04 2.12 2.08 2afoA1 VAL 153 HG13 0.13 0.02 -0.14 -0.04 0.97 0.94 2afoA1 VAL 153 HG23 -0.49 0.01 -0.19 -0.04 0.95 0.23 2afoA1 PHE 154 H 0.27 0.21 0.09 -0.55 8.34 8.35 2afoA1 PHE 154 HA -0.02 0.08 0.64 -0.75 4.62 4.56 2afoA1 PHE 154 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 2afoA1 PHE 154 HB3 0.19 0.09 0.11 -0.04 3.06 3.41 2afoA1 PHE 154 HD2 -0.01 0.11 -0.20 -0.04 7.28 7.13 2afoA1 PHE 154 HE2 0.01 -0.06 0.08 -0.04 7.38 7.36 2afoA1 PHE 154 HZ 0.06 -0.05 0.13 -0.04 7.32 7.41 2afoA1 VAL 155 H -0.49 0.15 0.17 -0.55 8.24 7.51 2afoA1 VAL 155 HA -0.15 0.28 0.83 -0.75 4.13 4.34 2afoA1 VAL 155 HB -0.12 0.04 -0.11 -0.04 2.12 1.89 2afoA1 VAL 155 HG13 -0.05 0.03 -0.45 -0.04 0.97 0.46 2afoA1 VAL 155 HG23 -0.15 -0.01 -0.09 -0.04 0.95 0.66 2afoA1 GLY 156 H -1.56 0.01 0.08 -0.55 8.43 6.41 2afoA1 GLY 156 HA2 -0.43 -0.06 0.41 -0.51 4.01 3.41 2afoA1 GLY 156 HA3 -0.25 0.25 0.34 -0.51 4.01 3.83 2afoA1 ALA 157 H -0.18 0.58 -0.07 -0.55 8.40 8.19 2afoA1 ALA 157 HA -0.12 0.16 0.26 -0.75 4.34 3.89 2afoA1 ALA 157 HB3 -0.07 -0.02 -0.30 -0.04 1.41 0.97 2afoA1 THR 158 H -0.00 0.07 -0.18 -0.55 8.28 7.62 2afoA1 THR 158 HA -0.00 0.35 0.66 -0.75 4.39 4.64 2afoA1 THR 158 HB 0.05 0.00 -0.41 -0.04 4.32 3.92 2afoA1 THR 158 HG23 0.04 -0.01 -0.26 -0.04 1.22 0.95 2afoA1 ASP 159 H 0.03 -0.01 -0.60 -0.55 8.40 7.27 2afoA1 ASP 159 HA 0.14 0.11 1.01 -0.75 4.63 5.12 2afoA1 ASP 159 HB2 0.23 -0.02 -0.06 -0.04 2.71 2.82 2afoA1 ASP 159 HB3 0.26 -0.07 0.21 -0.04 2.70 3.05 2afoA1 SER 160 H -0.17 0.29 0.02 -0.55 8.46 8.05 2afoA1 SER 160 HA -0.02 0.14 -0.24 -0.75 4.49 3.62 2afoA1 SER 160 HB2 -0.59 0.29 0.28 -0.04 3.95 3.89 2afoA1 SER 160 HB3 -0.09 -0.02 0.27 -0.04 3.93 4.05 2afoA1 ALA 161 H -0.06 0.48 -0.04 -0.55 8.40 8.23 2afoA1 ALA 161 HA -0.04 0.07 0.43 -0.75 4.34 4.05 2afoA1 ALA 161 HB3 -0.10 0.06 0.04 -0.04 1.41 1.37 2afoA1 VAL 162 H -0.08 0.60 0.06 -0.55 8.24 8.27 2afoA1 VAL 162 HA -0.15 -0.01 0.41 -0.75 4.13 3.63 2afoA1 VAL 162 HB -0.04 0.21 0.18 -0.04 2.12 2.42 2afoA1 VAL 162 HG13 -0.04 -0.05 -0.25 -0.04 0.97 0.60 2afoA1 VAL 162 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.71 2afoA1 PRO 163 HA 0.00 0.01 0.37 -0.51 4.44 4.31 2afoA1 PRO 163 HB2 -0.01 0.13 0.07 -0.04 2.28 2.43 2afoA1 PRO 163 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2afoA1 PRO 163 HG2 0.03 -0.06 0.05 -0.04 2.03 2.00 2afoA1 PRO 163 HG3 0.03 -0.01 -0.03 -0.04 2.03 1.98 2afoA1 PRO 163 HD2 -0.03 -0.08 -0.31 -0.04 3.68 3.23 2afoA1 PRO 163 HD3 -0.01 0.21 0.12 -0.04 3.65 3.93 2afoA1 CYS 164 H 0.01 0.55 -0.31 -0.55 8.50 8.20 2afoA1 CYS 164 HA 0.23 -0.02 0.31 -0.75 4.58 4.35 2afoA1 CYS 164 HB2 0.04 0.23 0.19 -0.04 2.97 3.39 2afoA1 CYS 164 HB3 0.11 -0.02 -0.03 -0.04 2.97 2.99 2afoA1 ALA 165 H -0.01 0.56 -0.09 -0.55 8.40 8.31 2afoA1 ALA 165 HA 0.00 0.03 0.31 -0.75 4.34 3.94 2afoA1 ALA 165 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.26 2afoA1 MET 166 H -0.00 0.68 -0.20 -0.55 8.47 8.40 2afoA1 MET 166 HA 0.02 -0.05 0.39 -0.75 4.52 4.13 2afoA1 MET 166 HB2 0.00 0.17 0.10 -0.04 2.15 2.38 2afoA1 MET 166 HB3 0.02 -0.04 -0.04 -0.04 2.03 1.92 2afoA1 MET 166 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.49 2afoA1 MET 166 HG3 -0.01 0.22 -0.08 -0.04 2.56 2.66 2afoA1 MET 166 HE3 0.03 0.01 -0.14 -0.04 2.10 1.96 2afoA1 MET 167 H 0.02 0.59 -0.19 -0.55 8.47 8.33 2afoA1 MET 167 HA -0.02 0.01 0.41 -0.75 4.52 4.17 2afoA1 MET 167 HB2 0.04 0.20 0.13 -0.04 2.15 2.47 2afoA1 MET 167 HB3 -0.09 -0.03 -0.05 -0.04 2.03 1.81 2afoA1 MET 167 HG2 -0.14 -0.04 -0.05 -0.04 2.63 2.36 2afoA1 MET 167 HG3 -0.07 0.01 -0.02 -0.04 2.56 2.43 2afoA1 MET 167 HE3 -0.88 0.06 -0.17 -0.04 2.10 1.08 2afoA1 LEU 168 H 0.04 0.47 -0.18 -0.55 8.37 8.15 2afoA1 LEU 168 HA -0.07 0.07 0.41 -0.75 4.35 4.00 2afoA1 LEU 168 HB2 -0.02 0.05 0.14 -0.04 1.64 1.76 2afoA1 LEU 168 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 2afoA1 LEU 168 HG -0.01 0.12 -0.03 -0.04 1.64 1.68 2afoA1 LEU 168 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.62 2afoA1 LEU 168 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.52 2afoA1 GLU 169 H 0.01 0.75 -0.06 -0.55 8.60 8.75 2afoA1 GLU 169 HA 0.02 0.00 0.41 -0.75 4.29 3.98 2afoA1 GLU 169 HB2 0.03 -0.06 0.09 -0.04 2.09 2.12 2afoA1 GLU 169 HB3 0.03 0.11 0.16 -0.04 1.99 2.25 2afoA1 GLU 169 HG2 0.06 -0.07 -0.08 -0.04 2.34 2.22 2afoA1 GLU 169 HG3 0.05 0.06 -0.23 -0.04 2.34 2.18 2afoA1 LEU 170 H 0.03 0.59 -0.26 -0.55 8.37 8.18 2afoA1 LEU 170 HA 0.06 -0.02 0.40 -0.75 4.35 4.04 2afoA1 LEU 170 HB2 0.04 -0.01 0.07 -0.04 1.64 1.71 2afoA1 LEU 170 HB3 0.04 0.14 0.13 -0.04 1.64 1.90 2afoA1 LEU 170 HG 0.08 -0.07 -0.03 -0.04 1.64 1.58 2afoA1 LEU 170 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 2afoA1 LEU 170 HD23 0.11 0.02 -0.32 -0.04 0.89 0.65 2afoA1 ALA 171 H 0.02 0.50 -0.24 -0.55 8.40 8.14 2afoA1 ALA 171 HA 0.23 -0.01 0.31 -0.75 4.34 4.13 2afoA1 ALA 171 HB3 -0.10 0.04 0.07 -0.04 1.41 1.38 2afoA1 ARG 172 H 0.03 0.48 -0.24 -0.55 8.46 8.18 2afoA1 ARG 172 HA 0.06 0.04 0.49 -0.75 4.34 4.18 2afoA1 ARG 172 HB2 0.01 0.07 0.08 -0.04 1.90 2.02 2afoA1 ARG 172 HB3 0.03 0.01 0.16 -0.04 1.80 1.96 2afoA1 ARG 172 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.54 2afoA1 ARG 172 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 2afoA1 ARG 172 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 2afoA1 ARG 172 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2afoA1 ALA 173 H 0.05 0.76 0.05 -0.55 8.40 8.72 2afoA1 ALA 173 HA 0.05 0.08 0.47 -0.75 4.34 4.18 2afoA1 ALA 173 HB3 0.05 -0.03 0.04 -0.04 1.41 1.43 2afoA1 LEU 174 H 0.08 0.61 -0.21 -0.55 8.37 8.31 2afoA1 LEU 174 HA 0.05 0.11 0.77 -0.75 4.35 4.54 2afoA1 LEU 174 HB2 0.11 0.13 -0.00 -0.04 1.64 1.84 2afoA1 LEU 174 HB3 0.07 -0.09 0.10 -0.04 1.64 1.68 2afoA1 LEU 174 HG 0.07 0.07 0.01 -0.04 1.64 1.75 2afoA1 LEU 174 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.93 2afoA1 LEU 174 HD23 0.05 0.00 -0.14 -0.04 0.89 0.77 2afoA1 ASP 175 H 0.09 0.37 -0.52 -0.55 8.40 7.79 2afoA1 ASP 175 HA 0.13 0.04 0.37 -0.75 4.63 4.42 2afoA1 ASP 175 HB2 0.11 0.26 0.31 -0.04 2.71 3.35 2afoA1 ASP 175 HB3 0.07 -0.02 0.17 -0.04 2.70 2.88 2afoA1 LYS 176 H 0.04 0.20 -0.16 -0.55 8.42 7.95 2afoA1 LYS 176 HA 0.02 0.06 0.41 -0.75 4.32 4.05 2afoA1 LYS 176 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2afoA1 LYS 176 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2afoA1 LYS 176 HG2 0.01 0.03 -0.15 -0.04 1.46 1.31 2afoA1 LYS 176 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2afoA1 LYS 176 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 2afoA1 LYS 176 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2afoA1 LYS 176 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2afoA1 LYS 176 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2afoA1 LYS 177 H 0.03 0.14 -0.17 -0.55 8.42 7.86 2afoA1 LYS 177 HA 0.00 0.06 0.47 -0.75 4.32 4.10 2afoA1 LYS 177 HB2 0.03 0.06 0.12 -0.04 1.87 2.03 2afoA1 LYS 177 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 2afoA1 LYS 177 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2afoA1 LYS 177 HG3 0.02 -0.11 0.02 -0.04 1.46 1.35 2afoA1 LYS 177 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 2afoA1 LYS 177 HD3 0.02 0.07 0.00 -0.04 1.68 1.74 2afoA1 LYS 177 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2afoA1 LYS 177 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2afoA1 LEU 178 H 0.01 0.57 -0.17 -0.55 8.37 8.24 2afoA1 LEU 178 HA -0.06 0.06 0.47 -0.75 4.35 4.07 2afoA1 LEU 178 HB2 -0.00 0.09 0.04 -0.04 1.64 1.72 2afoA1 LEU 178 HB3 -0.18 -0.07 0.02 -0.04 1.64 1.36 2afoA1 LEU 178 HG 0.06 0.12 -0.07 -0.04 1.64 1.70 2afoA1 LEU 178 HD13 0.24 -0.00 -0.15 -0.04 0.93 0.97 2afoA1 LEU 178 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2afoA1 LEU 179 H -0.03 0.37 -0.33 -0.55 8.37 7.83 2afoA1 LEU 179 HA -0.09 -0.06 0.42 -0.75 4.35 3.86 2afoA1 LEU 179 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 2afoA1 LEU 179 HB3 -0.02 0.23 0.14 -0.04 1.64 1.95 2afoA1 LEU 179 HG -0.03 0.00 -0.07 -0.04 1.64 1.51 2afoA1 LEU 179 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.72 2afoA1 LEU 179 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 2afoA1 SER 180 H -0.04 0.26 -0.49 -0.55 8.46 7.65 2afoA1 SER 180 HA -0.03 0.07 0.53 -0.75 4.49 4.29 2afoA1 SER 180 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.96 2afoA1 SER 180 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 2afoA1 LEU 181 H -0.09 0.39 -0.50 -0.55 8.37 7.63 2afoA1 LEU 181 HA -0.06 0.16 0.44 -0.75 4.35 4.13 2afoA1 LEU 181 HB2 -0.15 0.10 0.13 -0.04 1.64 1.68 2afoA1 LEU 181 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.50 2afoA1 LEU 181 HG -0.08 0.01 0.03 -0.04 1.64 1.57 2afoA1 LEU 181 HD13 -0.13 -0.03 0.06 -0.04 0.93 0.78 2afoA1 LEU 181 HD23 -0.06 0.03 0.04 -0.04 0.89 0.86 2afoA1 ASP 190 HA -0.13 -0.05 0.19 -0.75 4.63 3.89 2afoA1 ASP 190 HB2 -0.11 -0.01 0.11 -0.04 2.71 2.66 2afoA1 ASP 190 HB3 -0.12 0.01 0.12 -0.04 2.70 2.66 2afoA1 LEU 191 H -0.13 0.33 0.11 -0.55 8.37 8.14 2afoA1 LEU 191 HA -0.19 0.24 0.76 -0.75 4.35 4.40 2afoA1 LEU 191 HB2 -0.13 -0.03 -0.08 -0.04 1.64 1.36 2afoA1 LEU 191 HB3 -0.13 0.01 0.11 -0.04 1.64 1.59 2afoA1 LEU 191 HG -0.08 -0.00 -0.27 -0.04 1.64 1.25 2afoA1 LEU 191 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.62 2afoA1 LEU 191 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.42 2afoA1 SER 192 H -0.47 0.62 0.25 -0.55 8.46 8.31 2afoA1 SER 192 HA -0.13 0.20 0.90 -0.75 4.49 4.70 2afoA1 SER 192 HB2 -0.22 -0.08 -0.21 -0.04 3.95 3.39 2afoA1 SER 192 HB3 -0.32 0.25 0.08 -0.04 3.93 3.90 2afoA1 LEU 193 H -0.04 0.15 0.21 -0.55 8.37 8.15 2afoA1 LEU 193 HA 0.07 0.28 1.18 -0.75 4.35 5.13 2afoA1 LEU 193 HB2 0.02 0.00 -0.05 -0.04 1.64 1.57 2afoA1 LEU 193 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.58 2afoA1 LEU 193 HG 0.27 0.01 -0.16 -0.04 1.64 1.72 2afoA1 LEU 193 HD13 0.04 0.06 0.02 -0.04 0.93 1.01 2afoA1 LEU 193 HD23 0.24 -0.02 -0.11 -0.04 0.89 0.96 2afoA1 GLN 194 H 0.10 0.56 0.40 -0.55 8.47 8.98 2afoA1 GLN 194 HA 0.25 0.20 0.96 -0.75 4.36 5.02 2afoA1 GLN 194 HB2 -0.13 0.07 -0.17 -0.04 2.15 1.87 2afoA1 GLN 194 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.88 2afoA1 GLN 194 HG2 -0.08 -0.08 -0.33 -0.04 2.40 1.87 2afoA1 GLN 194 HG3 -0.02 0.05 -0.13 -0.04 2.39 2.26 2afoA1 GLN 194 HE21 -0.13 0.03 -0.17 -0.04 6.97 6.66 2afoA1 GLN 194 HE22 -0.11 -0.05 -0.20 -0.04 7.69 7.28 2afoA1 LEU 195 H 0.09 0.87 0.40 -0.55 8.37 9.18 2afoA1 LEU 195 HA -0.18 0.30 1.14 -0.75 4.35 4.86 2afoA1 LEU 195 HB2 -0.14 -0.07 0.15 -0.04 1.64 1.53 2afoA1 LEU 195 HB3 -0.40 -0.01 -0.00 -0.04 1.64 1.18 2afoA1 LEU 195 HG -0.01 -0.00 -0.19 -0.04 1.64 1.40 2afoA1 LEU 195 HD13 -0.42 -0.01 -0.11 -0.04 0.93 0.35 2afoA1 LEU 195 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 2afoA1 ILE 196 H -0.38 0.63 0.41 -0.55 8.25 8.36 2afoA1 ILE 196 HA -0.23 0.32 1.22 -0.75 4.18 4.73 2afoA1 ILE 196 HB -0.55 -0.06 0.08 -0.04 1.89 1.32 2afoA1 ILE 196 HG12 -0.19 0.04 -0.12 -0.04 1.49 1.19 2afoA1 ILE 196 HG13 -0.21 -0.01 -0.41 -0.04 1.21 0.54 2afoA1 ILE 196 HG23 -0.99 -0.03 -0.22 -0.04 0.93 -0.35 2afoA1 ILE 196 HD13 -0.18 -0.00 -0.16 -0.04 0.88 0.49 2afoA1 PHE 197 H 0.00 0.83 0.31 -0.55 8.34 8.94 2afoA1 PHE 197 HA -0.02 0.25 0.95 -0.75 4.62 5.04 2afoA1 PHE 197 HB2 -0.16 -0.04 0.26 -0.04 3.15 3.17 2afoA1 PHE 197 HB3 0.01 -0.04 0.05 -0.04 3.06 3.04 2afoA1 PHE 197 HD2 -0.11 0.03 -0.14 -0.04 7.28 7.02 2afoA1 PHE 197 HE2 -0.18 0.03 -0.10 -0.04 7.38 7.09 2afoA1 PHE 197 HZ -0.21 0.02 -0.16 -0.04 7.32 6.94 2afoA1 PHE 198 H 0.21 0.68 0.34 -0.55 8.34 9.02 2afoA1 PHE 198 HA 0.29 0.10 0.61 -0.75 4.62 4.87 2afoA1 PHE 198 HB2 0.24 -0.07 0.02 -0.04 3.15 3.30 2afoA1 PHE 198 HB3 0.22 -0.05 -0.04 -0.04 3.06 3.15 2afoA1 PHE 198 HD2 0.16 -0.03 -0.23 -0.04 7.28 7.14 2afoA1 PHE 198 HE2 0.13 0.04 -0.14 -0.04 7.38 7.37 2afoA1 PHE 198 HZ -0.20 0.10 -0.13 -0.04 7.32 7.04 2afoA1 ASP 199 H 0.48 0.17 0.18 -0.55 8.40 8.69 2afoA1 ASP 199 HA -0.07 0.11 0.86 -0.75 4.63 4.78 2afoA1 ASP 199 HB2 0.38 0.45 -0.09 -0.04 2.71 3.42 2afoA1 ASP 199 HB3 0.40 -0.04 -0.08 -0.04 2.70 2.94 2afoA1 GLY 200 H 0.14 0.21 0.17 -0.55 8.43 8.41 2afoA1 GLY 200 HA2 0.23 0.15 0.33 -0.51 4.01 4.21 2afoA1 GLY 200 HA3 0.45 0.07 0.30 -0.51 4.01 4.33 2afoA1 GLU 201 H 0.10 0.10 -0.25 -0.55 8.60 8.00 2afoA1 GLU 201 HA 0.03 -0.02 0.50 -0.75 4.29 4.04 2afoA1 GLU 201 HB2 0.07 0.00 -0.01 -0.04 2.09 2.11 2afoA1 GLU 201 HB3 -0.47 0.04 0.03 -0.04 1.99 1.55 2afoA1 GLU 201 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 2afoA1 GLU 201 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2afoA1 GLU 202 H -0.07 -0.02 -0.16 -0.55 8.60 7.81 2afoA1 GLU 202 HA -0.00 0.10 0.44 -0.75 4.29 4.08 2afoA1 GLU 202 HB2 -0.12 -0.04 -0.12 -0.04 2.09 1.78 2afoA1 GLU 202 HB3 -0.17 0.18 0.03 -0.04 1.99 1.99 2afoA1 GLU 202 HG2 -0.19 -0.12 -0.09 -0.04 2.34 1.91 2afoA1 GLU 202 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 2afoA1 ALA 203 H 0.02 0.10 0.12 -0.55 8.40 8.09 2afoA1 ALA 203 HA 0.07 0.06 0.26 -0.75 4.34 3.98 2afoA1 ALA 203 HB3 0.05 0.02 -0.14 -0.04 1.41 1.30 2afoA1 PHE 204 H 0.29 0.09 0.05 -0.55 8.34 8.22 2afoA1 PHE 204 HA 0.04 0.07 0.59 -0.75 4.62 4.57 2afoA1 PHE 204 HB2 0.03 -0.06 0.13 -0.04 3.15 3.21 2afoA1 PHE 204 HB3 0.18 0.03 0.01 -0.04 3.06 3.24 2afoA1 PHE 204 HD2 0.09 -0.01 0.04 -0.04 7.28 7.37 2afoA1 PHE 204 HE2 -0.14 0.04 -0.02 -0.04 7.38 7.22 2afoA1 PHE 204 HZ -0.22 0.00 -0.03 -0.04 7.32 7.03 2afoA1 LEU 205 H 0.08 -0.03 -0.15 -0.55 8.37 7.72 2afoA1 LEU 205 HA -0.06 0.19 0.68 -0.75 4.35 4.41 2afoA1 LEU 205 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 2afoA1 LEU 205 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.76 2afoA1 LEU 205 HG -0.08 -0.12 -0.08 -0.04 1.64 1.32 2afoA1 LEU 205 HD13 -0.10 0.01 0.02 -0.04 0.93 0.83 2afoA1 LEU 205 HD23 -0.04 0.05 -0.08 -0.04 0.89 0.78 2afoA1 HIS 206 H 0.08 0.13 0.13 -0.55 8.41 8.21 2afoA1 HIS 206 HA 0.08 0.18 0.86 -0.75 4.63 5.00 2afoA1 HIS 206 HB2 0.07 -0.03 0.11 -0.04 3.26 3.38 2afoA1 HIS 206 HB3 0.16 0.07 0.06 -0.04 3.20 3.44 2afoA1 HIS 206 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 2afoA1 HIS 206 HE1 0.09 0.03 0.02 -0.04 7.75 7.84 2afoA1 TRP 207 H 0.48 0.08 0.14 -0.55 7.97 8.12 2afoA1 TRP 207 HA 0.07 0.12 0.38 -0.75 4.62 4.44 2afoA1 TRP 207 HB2 0.16 -0.03 0.14 -0.04 3.23 3.47 2afoA1 TRP 207 HB3 0.14 -0.01 0.09 -0.04 3.23 3.40 2afoA1 TRP 207 HD1 0.05 -0.03 -0.03 -0.04 7.22 7.17 2afoA1 TRP 207 HE1 -0.01 -0.00 -0.18 -0.04 10.20 9.97 2afoA1 TRP 207 HE3 0.06 -0.01 -0.25 -0.04 7.59 7.35 2afoA1 TRP 207 HZ2 -0.01 0.03 -0.15 -0.04 7.44 7.27 2afoA1 TRP 207 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.05 2afoA1 TRP 207 HH2 0.01 0.02 -0.07 -0.04 7.19 7.10 2afoA1 SER 208 H -1.08 0.46 0.21 -0.55 8.46 7.51 2afoA1 SER 208 HA -1.16 0.16 0.55 -0.75 4.49 3.29 2afoA1 SER 208 HB2 -0.33 0.02 0.15 -0.04 3.95 3.74 2afoA1 SER 208 HB3 -0.24 0.19 -0.12 -0.04 3.93 3.71 2afoA1 PRO 209 HA -0.33 0.09 0.36 -0.51 4.44 4.05 2afoA1 PRO 209 HB2 -0.18 0.00 0.04 -0.04 2.28 2.11 2afoA1 PRO 209 HB3 -0.09 0.07 0.05 -0.04 2.02 2.02 2afoA1 PRO 209 HG2 -0.08 0.06 0.06 -0.04 2.03 2.03 2afoA1 PRO 209 HG3 -0.04 0.05 0.05 -0.04 2.03 2.06 2afoA1 PRO 209 HD2 -0.35 0.09 0.19 -0.04 3.68 3.56 2afoA1 PRO 209 HD3 -0.73 0.16 0.18 -0.04 3.65 3.22 2afoA1 GLN 210 H -0.30 0.04 -0.27 -0.55 8.47 7.40 2afoA1 GLN 210 HA -0.19 0.24 0.68 -0.75 4.36 4.33 2afoA1 GLN 210 HB2 -0.11 -0.02 -0.09 -0.04 2.15 1.89 2afoA1 GLN 210 HB3 -0.07 0.04 0.06 -0.04 2.02 2.00 2afoA1 GLN 210 HG2 -0.07 0.02 -0.04 -0.04 2.40 2.27 2afoA1 GLN 210 HG3 -0.10 0.05 -0.11 -0.04 2.39 2.20 2afoA1 GLN 210 HE21 -0.11 0.01 0.01 -0.04 6.97 6.85 2afoA1 GLN 210 HE22 -0.08 0.05 -0.04 -0.04 7.69 7.58 2afoA1 ASP 211 H -0.38 0.19 -0.41 -0.55 8.40 7.25 2afoA1 ASP 211 HA -0.11 0.23 0.98 -0.75 4.63 4.98 2afoA1 ASP 211 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.62 2afoA1 ASP 211 HB3 -0.14 0.04 0.16 -0.04 2.70 2.71 2afoA1 SER 212 H -0.86 0.37 -0.10 -0.55 8.46 7.31 2afoA1 SER 212 HA -0.08 0.09 -0.06 -0.75 4.49 3.69 2afoA1 SER 212 HB2 0.15 0.02 0.09 -0.04 3.95 4.17 2afoA1 SER 212 HB3 -0.02 0.16 0.44 -0.04 3.93 4.46 2afoA1 LEU 213 H -0.02 0.54 0.18 -0.55 8.37 8.52 2afoA1 LEU 213 HA -0.05 -0.13 0.33 -0.75 4.35 3.76 2afoA1 LEU 213 HB2 -0.11 0.27 -0.02 -0.04 1.64 1.73 2afoA1 LEU 213 HB3 -0.10 -0.11 0.10 -0.04 1.64 1.50 2afoA1 LEU 213 HG 0.10 0.02 -0.38 -0.04 1.64 1.34 2afoA1 LEU 213 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 2afoA1 LEU 213 HD23 0.03 0.01 -0.20 -0.04 0.89 0.69 2afoA1 TYR 214 H 0.04 0.52 -0.16 -0.55 8.29 8.14 2afoA1 TYR 214 HA -0.09 0.16 0.34 -0.75 4.56 4.22 2afoA1 TYR 214 HB2 -0.37 -0.11 0.10 -0.04 3.06 2.64 2afoA1 TYR 214 HB3 -0.88 0.02 -0.11 -0.04 2.98 1.96 2afoA1 TYR 214 HD2 -0.08 0.08 -0.02 -0.04 7.15 7.10 2afoA1 TYR 214 HE2 0.13 0.17 0.03 -0.04 6.85 7.14 2afoA1 GLY 215 H 0.24 0.30 -0.08 -0.55 8.43 8.34 2afoA1 GLY 215 HA2 0.54 0.09 0.30 -0.51 4.01 4.43 2afoA1 GLY 215 HA3 0.43 0.01 0.31 -0.51 4.01 4.25 2afoA1 SER 216 H -0.04 0.05 -0.29 -0.55 8.46 7.63 2afoA1 SER 216 HA 0.04 0.09 0.46 -0.75 4.49 4.33 2afoA1 SER 216 HB2 -0.30 0.24 0.06 -0.04 3.95 3.91 2afoA1 SER 216 HB3 -1.21 -0.09 0.06 -0.04 3.93 2.64 2afoA1 ARG 217 H -0.10 0.57 -0.12 -0.55 8.46 8.26 2afoA1 ARG 217 HA -0.21 0.01 0.40 -0.75 4.34 3.78 2afoA1 ARG 217 HB2 -0.10 0.15 0.17 -0.04 1.90 2.07 2afoA1 ARG 217 HB3 -0.12 -0.03 0.04 -0.04 1.80 1.64 2afoA1 ARG 217 HG2 -0.13 -0.10 0.04 -0.04 1.67 1.44 2afoA1 ARG 217 HG3 -0.13 0.06 0.15 -0.04 1.67 1.71 2afoA1 ARG 217 HD2 -0.11 -0.05 0.01 -0.04 3.22 3.02 2afoA1 ARG 217 HD3 -0.10 -0.05 -0.00 -0.04 3.22 3.02 2afoA1 HIS 218 H -0.06 0.36 -0.38 -0.55 8.41 7.79 2afoA1 HIS 218 HA -0.26 0.08 0.45 -0.75 4.63 4.15 2afoA1 HIS 218 HB2 -0.66 0.01 0.03 -0.04 3.26 2.61 2afoA1 HIS 218 HB3 -0.82 0.06 0.10 -0.04 3.20 2.50 2afoA1 HIS 218 HD2 -0.47 0.01 -0.25 -0.04 6.97 6.21 2afoA1 HIS 218 HE1 -0.09 0.02 -0.07 -0.04 7.75 7.56 2afoA1 LEU 219 H 0.02 0.52 -0.03 -0.55 8.37 8.33 2afoA1 LEU 219 HA -0.15 0.05 0.43 -0.75 4.35 3.94 2afoA1 LEU 219 HB2 0.29 0.01 0.09 -0.04 1.64 1.99 2afoA1 LEU 219 HB3 0.48 -0.00 0.05 -0.04 1.64 2.13 2afoA1 LEU 219 HG 0.25 0.02 -0.16 -0.04 1.64 1.70 2afoA1 LEU 219 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.95 2afoA1 LEU 219 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.92 2afoA1 ALA 220 H -0.30 0.61 -0.21 -0.55 8.40 7.96 2afoA1 ALA 220 HA -0.55 0.03 0.32 -0.75 4.34 3.37 2afoA1 ALA 220 HB3 -0.97 0.04 -0.11 -0.04 1.41 0.33 2afoA1 ALA 221 H -0.29 0.37 -0.26 -0.55 8.40 7.68 2afoA1 ALA 221 HA -0.18 0.06 0.36 -0.75 4.34 3.83 2afoA1 ALA 221 HB3 -0.19 0.02 0.07 -0.04 1.41 1.27 2afoA1 LYS 222 H -0.30 0.35 -0.34 -0.55 8.42 7.57 2afoA1 LYS 222 HA -0.16 0.05 0.39 -0.75 4.32 3.85 2afoA1 LYS 222 HB2 -0.46 0.04 0.07 -0.04 1.87 1.47 2afoA1 LYS 222 HB3 -0.22 0.03 0.15 -0.04 1.79 1.71 2afoA1 LYS 222 HG2 -0.06 0.02 -0.26 -0.04 1.46 1.12 2afoA1 LYS 222 HG3 -0.09 -0.01 -0.03 -0.04 1.46 1.29 2afoA1 LYS 222 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 2afoA1 LYS 222 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.54 2afoA1 LYS 222 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 2afoA1 LYS 222 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 2afoA1 MET 223 H -0.09 0.68 -0.05 -0.55 8.47 8.47 2afoA1 MET 223 HA -0.03 0.04 0.38 -0.75 4.52 4.16 2afoA1 MET 223 HB2 0.04 0.11 0.07 -0.04 2.15 2.33 2afoA1 MET 223 HB3 0.02 -0.10 -0.09 -0.04 2.03 1.83 2afoA1 MET 223 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.55 2afoA1 MET 223 HG3 0.04 0.08 0.03 -0.04 2.56 2.67 2afoA1 MET 223 HE3 -0.03 0.01 -0.14 -0.04 2.10 1.90 2afoA1 ALA 224 H -0.11 0.46 -0.40 -0.55 8.40 7.81 2afoA1 ALA 224 HA -0.12 -0.10 0.47 -0.75 4.34 3.84 2afoA1 ALA 224 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 2afoA1 SER 225 H -0.08 0.40 -0.45 -0.55 8.46 7.78 2afoA1 SER 225 HA -0.04 0.15 0.84 -0.75 4.49 4.68 2afoA1 SER 225 HB2 -0.03 -0.09 0.18 -0.04 3.95 3.96 2afoA1 SER 225 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.81 2afoA1 THR 226 H -0.03 0.28 -0.43 -0.55 8.28 7.54 2afoA1 THR 226 HA 0.01 0.17 0.92 -0.75 4.39 4.74 2afoA1 THR 226 HB 0.00 -0.05 0.18 -0.04 4.32 4.40 2afoA1 THR 226 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 2afoA1 PRO 227 HA 0.09 0.28 0.47 -0.51 4.44 4.78 2afoA1 PRO 227 HB2 0.06 -0.16 0.02 -0.04 2.28 2.16 2afoA1 PRO 227 HB3 0.07 0.18 -0.01 -0.04 2.02 2.21 2afoA1 PRO 227 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 2afoA1 PRO 227 HG3 0.04 0.07 -0.05 -0.04 2.03 2.04 2afoA1 PRO 227 HD2 0.04 0.01 0.18 -0.04 3.68 3.87 2afoA1 PRO 227 HD3 0.02 0.30 0.12 -0.04 3.65 4.05 2afoA1 HIS 228 H 0.22 0.68 0.14 -0.55 8.41 8.90 2afoA1 HIS 228 HA 0.07 -0.06 0.38 -0.75 4.63 4.27 2afoA1 HIS 228 HB2 0.08 0.03 -0.42 -0.04 3.26 2.91 2afoA1 HIS 228 HB3 0.20 0.05 -0.57 -0.04 3.20 2.84 2afoA1 HIS 228 HD2 0.18 0.03 -0.13 -0.04 6.97 7.01 2afoA1 HIS 228 HE1 0.04 0.31 0.03 -0.04 7.75 8.09 2afoA1 PRO 229 HA -1.09 0.17 0.27 -0.51 4.44 3.29 2afoA1 PRO 229 HB2 -0.31 0.06 0.05 -0.04 2.28 2.04 2afoA1 PRO 229 HB3 -0.62 0.16 0.03 -0.04 2.02 1.55 2afoA1 PRO 229 HG2 -0.16 0.00 -0.09 -0.04 2.03 1.75 2afoA1 PRO 229 HG3 -0.33 -0.01 0.05 -0.04 2.03 1.70 2afoA1 PRO 229 HD2 0.06 -0.01 0.33 -0.04 3.68 4.02 2afoA1 PRO 229 HD3 -0.42 0.11 0.15 -0.04 3.65 3.45 2afoA1 PRO 230 HA 0.01 0.03 0.35 -0.51 4.44 4.32 2afoA1 PRO 230 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2afoA1 PRO 230 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.03 2afoA1 PRO 230 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 2afoA1 PRO 230 HG3 0.03 0.08 0.06 -0.04 2.03 2.15 2afoA1 PRO 230 HD2 -0.15 0.12 0.15 -0.04 3.68 3.76 2afoA1 PRO 230 HD3 -0.14 0.21 0.16 -0.04 3.65 3.83 2afoA1 GLY 231 H 0.02 0.14 0.13 -0.55 8.43 8.17 2afoA1 GLY 231 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2afoA1 GLY 231 HA3 0.00 0.10 0.62 -0.51 4.01 4.22 2afoA1 ALA 232 H 0.03 0.49 -0.23 -0.55 8.40 8.15 2afoA1 ALA 232 HA 0.07 -0.02 0.35 -0.75 4.34 3.99 2afoA1 ALA 232 HB3 0.14 -0.03 -0.13 -0.04 1.41 1.35 2afoA1 ARG 233 H 0.08 0.04 0.19 -0.55 8.46 8.22 2afoA1 ARG 233 HA 0.05 0.19 0.69 -0.75 4.34 4.51 2afoA1 ARG 233 HB2 0.05 -0.06 0.15 -0.04 1.90 2.00 2afoA1 ARG 233 HB3 0.04 0.00 0.04 -0.04 1.80 1.84 2afoA1 ARG 233 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 2afoA1 ARG 233 HG3 0.04 0.00 0.09 -0.04 1.67 1.76 2afoA1 ARG 233 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 2afoA1 ARG 233 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 2afoA1 GLY 234 H 0.09 -0.00 0.08 -0.55 8.43 8.05 2afoA1 GLY 234 HA2 0.07 0.27 0.87 -0.51 4.01 4.71 2afoA1 GLY 234 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 2afoA1 THR 235 H 0.16 0.09 0.02 -0.55 8.28 8.01 2afoA1 THR 235 HA 0.54 0.19 1.00 -0.75 4.39 5.37 2afoA1 THR 235 HB 0.38 0.11 0.09 -0.04 4.32 4.87 2afoA1 THR 235 HG23 -0.13 -0.04 -0.06 -0.04 1.22 0.95 2afoA1 SER 236 H -0.32 0.07 0.18 -0.55 8.46 7.84 2afoA1 SER 236 HA 0.05 0.32 0.92 -0.75 4.49 5.03 2afoA1 SER 236 HB2 -0.11 0.17 0.14 -0.04 3.95 4.11 2afoA1 SER 236 HB3 -0.24 0.08 -0.05 -0.04 3.93 3.69 2afoA1 GLN 237 H 0.01 0.61 0.27 -0.55 8.47 8.80 2afoA1 GLN 237 HA -0.07 0.12 0.40 -0.75 4.36 4.06 2afoA1 GLN 237 HB2 -0.03 0.01 0.14 -0.04 2.15 2.23 2afoA1 GLN 237 HB3 -0.11 -0.04 0.00 -0.04 2.02 1.83 2afoA1 GLN 237 HG2 -0.09 0.02 -0.06 -0.04 2.40 2.23 2afoA1 GLN 237 HG3 0.03 0.23 0.03 -0.04 2.39 2.64 2afoA1 GLN 237 HE21 -0.00 -0.08 -0.07 -0.04 6.97 6.78 2afoA1 GLN 237 HE22 0.03 0.07 -0.06 -0.04 7.69 7.69 2afoA1 LEU 238 H -0.07 0.18 -0.29 -0.55 8.37 7.64 2afoA1 LEU 238 HA 0.07 0.07 0.41 -0.75 4.35 4.14 2afoA1 LEU 238 HB2 -0.12 -0.01 -0.00 -0.04 1.64 1.47 2afoA1 LEU 238 HB3 0.03 0.09 -0.07 -0.04 1.64 1.66 2afoA1 LEU 238 HG -0.03 -0.05 -0.30 -0.04 1.64 1.21 2afoA1 LEU 238 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.85 2afoA1 LEU 238 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.94 2afoA1 HIS 239 H -0.12 0.07 -0.29 -0.55 8.41 7.53 2afoA1 HIS 239 HA -0.03 0.10 0.42 -0.75 4.63 4.36 2afoA1 HIS 239 HB2 0.03 0.23 0.12 -0.04 3.26 3.60 2afoA1 HIS 239 HB3 -0.33 -0.02 0.09 -0.04 3.20 2.89 2afoA1 HIS 239 HD2 -0.04 0.09 -0.05 -0.04 6.97 6.93 2afoA1 HIS 239 HE1 -0.03 0.21 0.15 -0.04 7.75 8.04 2afoA1 GLY 240 H 0.26 0.15 -0.66 -0.55 8.43 7.62 2afoA1 GLY 240 HA2 0.69 0.03 0.46 -0.51 4.01 4.68 2afoA1 GLY 240 HA3 0.37 0.14 0.32 -0.51 4.01 4.33 2afoA1 MET 241 H 0.13 0.30 -0.41 -0.55 8.47 7.94 2afoA1 MET 241 HA 0.06 0.07 0.59 -0.75 4.52 4.49 2afoA1 MET 241 HB2 0.08 0.19 0.18 -0.04 2.15 2.56 2afoA1 MET 241 HB3 0.02 -0.10 -0.06 -0.04 2.03 1.85 2afoA1 MET 241 HG2 -0.02 -0.01 -0.09 -0.04 2.63 2.46 2afoA1 MET 241 HG3 0.03 0.11 -0.07 -0.04 2.56 2.59 2afoA1 MET 241 HE3 -0.27 -0.02 -0.17 -0.04 2.10 1.60 2afoA1 ASP 242 H 0.06 0.41 0.34 -0.55 8.40 8.67 2afoA1 ASP 242 HA 0.11 0.05 0.38 -0.75 4.63 4.41 2afoA1 ASP 242 HB2 -0.00 0.13 0.07 -0.04 2.71 2.87 2afoA1 ASP 242 HB3 0.02 -0.05 -0.06 -0.04 2.70 2.57 2afoA1 LEU 243 H -0.08 0.21 0.03 -0.55 8.37 7.98 2afoA1 LEU 243 HA -0.01 0.28 0.57 -0.75 4.35 4.44 2afoA1 LEU 243 HB2 -0.09 0.18 -0.24 -0.04 1.64 1.45 2afoA1 LEU 243 HB3 -0.36 -0.10 -0.08 -0.04 1.64 1.07 2afoA1 LEU 243 HG -0.09 -0.07 -0.43 -0.04 1.64 1.01 2afoA1 LEU 243 HD13 0.13 0.04 -0.29 -0.04 0.93 0.77 2afoA1 LEU 243 HD23 -0.29 -0.01 -0.13 -0.04 0.89 0.41 2afoA1 LEU 244 H -0.04 0.68 0.23 -0.55 8.37 8.70 2afoA1 LEU 244 HA -0.12 0.22 0.91 -0.75 4.35 4.60 2afoA1 LEU 244 HB2 -0.17 0.06 -0.06 -0.04 1.64 1.42 2afoA1 LEU 244 HB3 -0.07 0.02 0.11 -0.04 1.64 1.66 2afoA1 LEU 244 HG -0.09 -0.11 -0.41 -0.04 1.64 0.99 2afoA1 LEU 244 HD13 -0.21 0.03 -0.22 -0.04 0.93 0.48 2afoA1 LEU 244 HD23 -0.29 -0.02 -0.14 -0.04 0.89 0.40 2afoA1 VAL 245 H -0.11 0.95 0.31 -0.55 8.24 8.84 2afoA1 VAL 245 HA -0.05 0.24 0.90 -0.75 4.13 4.47 2afoA1 VAL 245 HB -0.10 -0.01 0.30 -0.04 2.12 2.28 2afoA1 VAL 245 HG13 -0.16 -0.02 -0.08 -0.04 0.97 0.68 2afoA1 VAL 245 HG23 -0.13 0.02 -0.09 -0.04 0.95 0.70 2afoA1 LEU 246 H 0.02 0.43 0.19 -0.55 8.37 8.47 2afoA1 LEU 246 HA 0.02 0.19 0.88 -0.75 4.35 4.70 2afoA1 LEU 246 HB2 -0.00 0.00 -0.13 -0.04 1.64 1.47 2afoA1 LEU 246 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 2afoA1 LEU 246 HG 0.18 0.06 -0.41 -0.04 1.64 1.43 2afoA1 LEU 246 HD13 0.18 0.06 -0.24 -0.04 0.93 0.88 2afoA1 LEU 246 HD23 -0.12 -0.04 -0.15 -0.04 0.89 0.55 2afoA1 LEU 247 H 0.03 0.72 0.43 -0.55 8.37 9.00 2afoA1 LEU 247 HA 0.06 0.25 0.87 -0.75 4.35 4.77 2afoA1 LEU 247 HB2 -0.00 0.08 0.23 -0.04 1.64 1.90 2afoA1 LEU 247 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2afoA1 LEU 247 HG -0.03 0.02 0.01 -0.04 1.64 1.60 2afoA1 LEU 247 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.68 2afoA1 LEU 247 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2afoA1 ASP 248 H 0.12 0.74 0.34 -0.55 8.40 9.05 2afoA1 ASP 248 HA 0.11 0.00 0.73 -0.75 4.63 4.72 2afoA1 ASP 248 HB2 0.21 0.00 -0.39 -0.04 2.71 2.48 2afoA1 ASP 248 HB3 0.10 0.05 -0.06 -0.04 2.70 2.75 2afoA1 LEU 249 H 0.10 0.13 0.29 -0.55 8.37 8.35 2afoA1 LEU 249 HA 0.08 0.02 0.22 -0.75 4.35 3.91 2afoA1 LEU 249 HB2 -0.07 0.22 0.15 -0.04 1.64 1.90 2afoA1 LEU 249 HB3 -0.02 -0.07 0.20 -0.04 1.64 1.72 2afoA1 LEU 249 HG -0.09 -0.06 -0.22 -0.04 1.64 1.23 2afoA1 LEU 249 HD13 -0.90 0.03 0.02 -0.04 0.93 0.03 2afoA1 LEU 249 HD23 0.20 -0.02 0.03 -0.04 0.89 1.06 2afoA1 ILE 250 H 0.06 0.16 -0.01 -0.55 8.25 7.91 2afoA1 ILE 250 HA 0.07 0.18 0.87 -0.75 4.18 4.55 2afoA1 ILE 250 HB 0.06 -0.06 -0.00 -0.04 1.89 1.85 2afoA1 ILE 250 HG12 0.35 0.08 -0.10 -0.04 1.49 1.78 2afoA1 ILE 250 HG13 0.15 0.03 -0.29 -0.04 1.21 1.06 2afoA1 ILE 250 HG23 0.08 0.00 -0.11 -0.04 0.93 0.86 2afoA1 ILE 250 HD13 0.06 0.03 0.01 -0.04 0.88 0.94 2afoA1 GLY 251 H 0.02 0.25 0.15 -0.55 8.43 8.31 2afoA1 GLY 251 HA2 0.04 0.00 0.29 -0.51 4.01 3.84 2afoA1 GLY 251 HA3 0.03 0.16 0.83 -0.51 4.01 4.51 2afoA1 ALA 252 H 0.02 0.12 0.04 -0.55 8.40 8.03 2afoA1 ALA 252 HA 0.05 0.23 0.73 -0.75 4.34 4.59 2afoA1 ALA 252 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2afoA1 PRO 253 HA 0.03 0.02 0.55 -0.51 4.44 4.53 2afoA1 PRO 253 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 2afoA1 PRO 253 HB3 0.04 -0.01 0.10 -0.04 2.02 2.12 2afoA1 PRO 253 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 2afoA1 PRO 253 HG3 0.05 0.02 0.03 -0.04 2.03 2.08 2afoA1 PRO 253 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2afoA1 PRO 253 HD3 0.05 0.21 0.28 -0.04 3.65 4.15 2afoA1 ASN 254 H 0.07 0.05 0.15 -0.55 8.53 8.25 2afoA1 ASN 254 HA 0.12 0.09 0.35 -0.75 4.76 4.57 2afoA1 ASN 254 HB2 0.00 0.07 -0.01 -0.04 2.88 2.90 2afoA1 ASN 254 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 2afoA1 ASN 254 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 2afoA1 ASN 254 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 2afoA1 PRO 255 HA -0.20 0.14 0.55 -0.51 4.44 4.42 2afoA1 PRO 255 HB2 -0.87 0.02 -0.06 -0.04 2.28 1.33 2afoA1 PRO 255 HB3 -0.28 -0.01 0.00 -0.04 2.02 1.69 2afoA1 PRO 255 HG2 -0.40 0.01 0.04 -0.04 2.03 1.64 2afoA1 PRO 255 HG3 -0.32 -0.05 0.01 -0.04 2.03 1.63 2afoA1 PRO 255 HD2 -0.10 -0.00 0.14 -0.04 3.68 3.67 2afoA1 PRO 255 HD3 -0.12 0.22 -0.14 -0.04 3.65 3.57 2afoA1 THR 256 H -0.27 0.18 0.09 -0.55 8.28 7.74 2afoA1 THR 256 HA -0.01 0.30 0.94 -0.75 4.39 4.87 2afoA1 THR 256 HB 0.09 -0.03 0.01 -0.04 4.32 4.35 2afoA1 THR 256 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 2afoA1 PHE 257 H 0.12 0.79 0.25 -0.55 8.34 8.94 2afoA1 PHE 257 HA 0.04 0.20 0.83 -0.75 4.62 4.93 2afoA1 PHE 257 HB2 0.01 -0.06 0.09 -0.04 3.15 3.15 2afoA1 PHE 257 HB3 0.29 0.07 -0.00 -0.04 3.06 3.37 2afoA1 PHE 257 HD2 -0.31 0.10 -0.30 -0.04 7.28 6.73 2afoA1 PHE 257 HE2 -0.19 0.05 -0.31 -0.04 7.38 6.89 2afoA1 PHE 257 HZ -0.10 -0.08 -0.10 -0.04 7.32 7.00 2afoA1 PRO 258 HA -0.68 0.20 0.75 -0.51 4.44 4.20 2afoA1 PRO 258 HB2 -1.13 -0.01 -0.18 -0.04 2.28 0.92 2afoA1 PRO 258 HB3 -1.47 0.04 -0.04 -0.04 2.02 0.51 2afoA1 PRO 258 HG2 -2.22 -0.05 0.01 -0.04 2.03 -0.27 2afoA1 PRO 258 HG3 -0.74 -0.01 -0.00 -0.04 2.03 1.23 2afoA1 PRO 258 HD2 -0.08 0.23 0.36 -0.04 3.68 4.15 2afoA1 PRO 258 HD3 -0.13 0.28 0.26 -0.04 3.65 4.02 2afoA1 ASN 259 H -0.86 0.62 0.24 -0.55 8.53 7.99 2afoA1 ASN 259 HA -0.90 0.04 0.59 -0.75 4.76 3.74 2afoA1 ASN 259 HB2 -1.54 0.07 0.07 -0.04 2.88 1.44 2afoA1 ASN 259 HB3 -0.57 -0.04 0.07 -0.04 2.79 2.20 2afoA1 ASN 259 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 2afoA1 ASN 259 HD22 -0.20 0.00 -0.04 -0.04 7.74 7.47 2afoA1 PHE 260 H -0.21 0.29 0.12 -0.55 8.34 7.99 2afoA1 PHE 260 HA -0.38 0.07 0.42 -0.75 4.62 3.97 2afoA1 PHE 260 HB2 -0.88 -0.09 0.14 -0.04 3.15 2.28 2afoA1 PHE 260 HB3 -1.38 0.03 0.03 -0.04 3.06 1.70 2afoA1 PHE 260 HD2 -0.22 0.06 0.10 -0.04 7.28 7.17 2afoA1 PHE 260 HE2 -0.70 0.05 0.04 -0.04 7.38 6.73 2afoA1 PHE 260 HZ -0.42 0.04 -0.07 -0.04 7.32 6.83 2afoA1 PHE 261 H 0.00 0.09 -0.03 -0.55 8.34 7.86 2afoA1 PHE 261 HA 0.09 0.36 1.16 -0.75 4.62 5.48 2afoA1 PHE 261 HB2 0.13 0.04 0.11 -0.04 3.15 3.39 2afoA1 PHE 261 HB3 0.10 -0.03 0.05 -0.04 3.06 3.14 2afoA1 PHE 261 HD2 0.13 0.14 0.02 -0.04 7.28 7.53 2afoA1 PHE 261 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 2afoA1 PHE 261 HZ 0.11 -0.04 -0.03 -0.04 7.32 7.31 2afoA1 PRO 262 HA 0.07 0.06 0.53 -0.51 4.44 4.59 2afoA1 PRO 262 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 2afoA1 PRO 262 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 2afoA1 PRO 262 HG2 0.12 0.01 0.14 -0.04 2.03 2.26 2afoA1 PRO 262 HG3 0.08 0.07 0.11 -0.04 2.03 2.25 2afoA1 PRO 262 HD2 0.25 0.16 0.32 -0.04 3.68 4.37 2afoA1 PRO 262 HD3 0.09 0.20 0.16 -0.04 3.65 4.06 2afoA1 ASN 263 H 0.17 0.17 -0.14 -0.55 8.53 8.18 2afoA1 ASN 263 HA 0.09 0.18 0.60 -0.75 4.76 4.88 2afoA1 ASN 263 HB2 0.08 0.10 0.18 -0.04 2.88 3.20 2afoA1 ASN 263 HB3 0.07 -0.02 0.09 -0.04 2.79 2.89 2afoA1 ASN 263 HD21 0.00 0.05 -0.08 -0.04 7.03 6.96 2afoA1 ASN 263 HD22 0.04 0.04 -0.00 -0.04 7.74 7.77 2afoA1 SER 264 H 0.21 0.19 -0.58 -0.55 8.46 7.73 2afoA1 SER 264 HA 0.37 0.24 0.67 -0.75 4.49 5.01 2afoA1 SER 264 HB2 0.36 -0.05 -0.03 -0.04 3.95 4.19 2afoA1 SER 264 HB3 0.27 0.00 -0.23 -0.04 3.93 3.93 2afoA1 ALA 265 H 0.14 0.23 -0.01 -0.55 8.40 8.21 2afoA1 ALA 265 HA 0.17 0.02 0.40 -0.75 4.34 4.17 2afoA1 ALA 265 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2afoA1 ARG 266 H -0.00 0.22 -0.22 -0.55 8.46 7.91 2afoA1 ARG 266 HA -0.05 0.05 0.44 -0.75 4.34 4.02 2afoA1 ARG 266 HB2 -0.32 0.03 0.05 -0.04 1.90 1.62 2afoA1 ARG 266 HB3 -0.16 0.01 0.07 -0.04 1.80 1.68 2afoA1 ARG 266 HG2 -0.30 -0.07 -0.07 -0.04 1.67 1.19 2afoA1 ARG 266 HG3 -1.13 0.05 -0.20 -0.04 1.67 0.35 2afoA1 ARG 266 HD2 -0.37 -0.01 -0.03 -0.04 3.22 2.78 2afoA1 ARG 266 HD3 -0.18 -0.05 0.00 -0.04 3.22 2.95 2afoA1 TRP 267 H 0.14 0.28 -0.35 -0.55 7.97 7.49 2afoA1 TRP 267 HA 0.25 0.10 0.52 -0.75 4.62 4.73 2afoA1 TRP 267 HB2 0.23 0.15 0.07 -0.04 3.23 3.64 2afoA1 TRP 267 HB3 0.41 -0.04 -0.02 -0.04 3.23 3.55 2afoA1 TRP 267 HD1 0.21 0.00 0.00 -0.04 7.22 7.39 2afoA1 TRP 267 HE1 0.24 0.17 -0.03 -0.04 10.20 10.54 2afoA1 TRP 267 HE3 0.28 -0.12 -0.00 -0.04 7.59 7.71 2afoA1 TRP 267 HZ2 0.11 0.21 -0.12 -0.04 7.44 7.60 2afoA1 TRP 267 HZ3 -0.07 -0.07 -0.09 -0.04 7.13 6.85 2afoA1 TRP 267 HH2 -0.20 0.00 -0.35 -0.04 7.19 6.60 2afoA1 PHE 268 H 0.37 0.35 -0.15 -0.55 8.34 8.36 2afoA1 PHE 268 HA 0.01 0.04 0.40 -0.75 4.62 4.31 2afoA1 PHE 268 HB2 0.10 -0.01 0.06 -0.04 3.15 3.27 2afoA1 PHE 268 HB3 0.07 0.14 0.15 -0.04 3.06 3.38 2afoA1 PHE 268 HD2 0.09 -0.00 -0.20 -0.04 7.28 7.12 2afoA1 PHE 268 HE2 0.23 0.05 -0.34 -0.04 7.38 7.27 2afoA1 PHE 268 HZ 0.25 0.14 -0.02 -0.04 7.32 7.65 2afoA1 GLU 269 H 0.21 0.54 -0.20 -0.55 8.60 8.61 2afoA1 GLU 269 HA 0.10 -0.00 0.37 -0.75 4.29 4.01 2afoA1 GLU 269 HB2 0.04 0.18 0.17 -0.04 2.09 2.44 2afoA1 GLU 269 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 2afoA1 GLU 269 HG2 0.08 -0.05 0.02 -0.04 2.34 2.34 2afoA1 GLU 269 HG3 0.19 -0.02 0.01 -0.04 2.34 2.47 2afoA1 ARG 270 H 0.13 0.34 -0.42 -0.55 8.46 7.96 2afoA1 ARG 270 HA 0.08 -0.00 0.44 -0.75 4.34 4.10 2afoA1 ARG 270 HB2 0.55 0.21 0.17 -0.04 1.90 2.80 2afoA1 ARG 270 HB3 0.36 -0.05 -0.02 -0.04 1.80 2.04 2afoA1 ARG 270 HG2 -0.02 0.21 0.07 -0.04 1.67 1.89 2afoA1 ARG 270 HG3 0.28 0.03 -0.00 -0.04 1.67 1.94 2afoA1 ARG 270 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.11 2afoA1 ARG 270 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.17 2afoA1 LEU 271 H -0.07 0.48 -0.20 -0.55 8.37 8.03 2afoA1 LEU 271 HA -0.14 0.02 0.40 -0.75 4.35 3.87 2afoA1 LEU 271 HB2 -0.96 0.22 0.13 -0.04 1.64 0.99 2afoA1 LEU 271 HB3 -1.62 -0.09 -0.02 -0.04 1.64 -0.13 2afoA1 LEU 271 HG -0.50 0.12 0.02 -0.04 1.64 1.24 2afoA1 LEU 271 HD13 -0.77 -0.02 -0.06 -0.04 0.93 0.04 2afoA1 LEU 271 HD23 -0.53 -0.02 -0.06 -0.04 0.89 0.24 2afoA1 GLN 272 H -0.24 0.42 -0.33 -0.55 8.47 7.77 2afoA1 GLN 272 HA 0.03 -0.00 0.46 -0.75 4.36 4.10 2afoA1 GLN 272 HB2 0.00 0.15 0.15 -0.04 2.15 2.41 2afoA1 GLN 272 HB3 0.07 -0.06 0.02 -0.04 2.02 2.01 2afoA1 GLN 272 HG2 -0.05 0.02 -0.05 -0.04 2.40 2.29 2afoA1 GLN 272 HG3 -0.29 0.22 -0.03 -0.04 2.39 2.24 2afoA1 GLN 272 HE21 0.26 -0.13 -0.16 -0.04 6.97 6.90 2afoA1 GLN 272 HE22 0.25 0.36 -0.08 -0.04 7.69 8.18 2afoA1 ALA 273 H 0.00 0.62 -0.06 -0.55 8.40 8.42 2afoA1 ALA 273 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 2afoA1 ALA 273 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2afoA1 ILE 274 H 0.04 0.64 -0.19 -0.55 8.25 8.19 2afoA1 ILE 274 HA 0.07 -0.01 0.39 -0.75 4.18 3.88 2afoA1 ILE 274 HB 0.05 0.09 0.15 -0.04 1.89 2.14 2afoA1 ILE 274 HG12 0.08 -0.09 -0.03 -0.04 1.49 1.42 2afoA1 ILE 274 HG13 0.09 0.28 0.09 -0.04 1.21 1.63 2afoA1 ILE 274 HG23 0.08 0.00 -0.08 -0.04 0.93 0.89 2afoA1 ILE 274 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.87 2afoA1 GLU 275 H 0.07 0.67 -0.09 -0.55 8.60 8.70 2afoA1 GLU 275 HA 0.07 -0.01 0.37 -0.75 4.29 3.97 2afoA1 GLU 275 HB2 0.29 0.01 0.14 -0.04 2.09 2.48 2afoA1 GLU 275 HB3 0.19 0.16 0.22 -0.04 1.99 2.52 2afoA1 GLU 275 HG2 0.11 0.02 -0.29 -0.04 2.34 2.14 2afoA1 GLU 275 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2afoA1 HIS 276 H 0.18 0.66 -0.24 -0.55 8.41 8.47 2afoA1 HIS 276 HA 0.05 -0.04 0.39 -0.75 4.63 4.28 2afoA1 HIS 276 HB2 0.04 0.06 0.10 -0.04 3.26 3.42 2afoA1 HIS 276 HB3 0.04 0.16 0.17 -0.04 3.20 3.53 2afoA1 HIS 276 HD2 0.04 0.02 -0.23 -0.04 6.97 6.75 2afoA1 HIS 276 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 2afoA1 GLU 277 H 0.15 0.62 -0.08 -0.55 8.60 8.74 2afoA1 GLU 277 HA 0.09 0.01 0.54 -0.75 4.29 4.19 2afoA1 GLU 277 HB2 0.11 0.07 0.10 -0.04 2.09 2.33 2afoA1 GLU 277 HB3 0.07 0.07 0.09 -0.04 1.99 2.19 2afoA1 GLU 277 HG2 0.05 0.02 -0.05 -0.04 2.34 2.31 2afoA1 GLU 277 HG3 0.04 -0.04 -0.14 -0.04 2.34 2.17 2afoA1 LEU 278 H 0.05 0.75 -0.03 -0.55 8.37 8.60 2afoA1 LEU 278 HA 0.01 0.03 0.36 -0.75 4.35 4.00 2afoA1 LEU 278 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 2afoA1 LEU 278 HB3 -0.00 -0.05 -0.13 -0.04 1.64 1.43 2afoA1 LEU 278 HG 0.05 0.08 -0.00 -0.04 1.64 1.72 2afoA1 LEU 278 HD13 0.05 0.00 -0.22 -0.04 0.93 0.73 2afoA1 LEU 278 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2afoA1 HIS 279 H 0.05 0.47 -0.42 -0.55 8.41 7.96 2afoA1 HIS 279 HA -0.09 -0.06 0.41 -0.75 4.63 4.14 2afoA1 HIS 279 HB2 -0.17 0.04 0.02 -0.04 3.26 3.11 2afoA1 HIS 279 HB3 -0.12 0.17 0.14 -0.04 3.20 3.34 2afoA1 HIS 279 HD2 -0.12 0.08 -0.30 -0.04 6.97 6.58 2afoA1 HIS 279 HE1 0.06 0.12 0.03 -0.04 7.75 7.91 2afoA1 GLU 280 H 0.01 0.59 0.00 -0.55 8.60 8.65 2afoA1 GLU 280 HA -0.00 0.01 0.45 -0.75 4.29 3.99 2afoA1 GLU 280 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 2afoA1 GLU 280 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 2afoA1 GLU 280 HG2 -0.33 0.20 0.13 -0.04 2.34 2.30 2afoA1 GLU 280 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 2afoA1 LEU 281 H -0.02 0.46 -0.41 -0.55 8.37 7.86 2afoA1 LEU 281 HA -0.01 0.05 0.53 -0.75 4.35 4.15 2afoA1 LEU 281 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2afoA1 LEU 281 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.64 2afoA1 LEU 281 HG 0.02 0.19 0.03 -0.04 1.64 1.83 2afoA1 LEU 281 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2afoA1 LEU 281 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2afoA1 GLY 282 H -0.12 0.42 -0.68 -0.55 8.43 7.51 2afoA1 GLY 282 HA2 -0.15 0.03 0.35 -0.51 4.01 3.73 2afoA1 GLY 282 HA3 -0.07 -0.01 0.39 -0.51 4.01 3.81 2afoA1 LEU 283 H -0.06 0.72 0.01 -0.55 8.37 8.50 2afoA1 LEU 283 HA -0.02 0.19 0.84 -0.75 4.35 4.61 2afoA1 LEU 283 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2afoA1 LEU 283 HB3 0.00 -0.06 0.12 -0.04 1.64 1.66 2afoA1 LEU 283 HG -0.01 0.07 -0.29 -0.04 1.64 1.36 2afoA1 LEU 283 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2afoA1 LEU 283 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2afoA1 LEU 284 H -0.07 0.11 -0.15 -0.55 8.37 7.72 2afoA1 LEU 284 HA 0.01 0.19 0.82 -0.75 4.35 4.61 2afoA1 LEU 284 HB2 -0.10 -0.02 -0.11 -0.04 1.64 1.37 2afoA1 LEU 284 HB3 -0.07 -0.00 -0.04 -0.04 1.64 1.49 2afoA1 LEU 284 HG -0.10 -0.04 -0.52 -0.04 1.64 0.93 2afoA1 LEU 284 HD13 -0.60 0.00 -0.09 -0.04 0.93 0.21 2afoA1 LEU 284 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.76 2afoA1 LYS 285 H 0.08 0.18 0.07 -0.55 8.42 8.20 2afoA1 LYS 285 HA 0.04 0.18 0.85 -0.75 4.32 4.63 2afoA1 LYS 285 HB2 0.04 0.09 -0.06 -0.04 1.87 1.90 2afoA1 LYS 285 HB3 0.07 -0.02 0.10 -0.04 1.79 1.89 2afoA1 LYS 285 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 2afoA1 LYS 285 HG3 0.05 0.00 -0.24 -0.04 1.46 1.23 2afoA1 LYS 285 HD2 0.02 -0.03 0.08 -0.04 1.69 1.73 2afoA1 LYS 285 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 2afoA1 LYS 285 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2afoA1 LYS 285 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2afoA1 ASP 286 H 0.05 0.17 0.11 -0.55 8.40 8.18 2afoA1 ASP 286 HA 0.06 0.03 0.30 -0.75 4.63 4.26 2afoA1 ASP 286 HB2 0.09 0.04 -0.02 -0.04 2.71 2.78 2afoA1 ASP 286 HB3 0.06 0.01 0.14 -0.04 2.70 2.87 2afoA1 HIS 287 H 0.15 0.19 -0.16 -0.55 8.41 8.04 2afoA1 HIS 287 HA 0.04 0.17 0.81 -0.75 4.63 4.89 2afoA1 HIS 287 HB2 0.09 0.15 -0.43 -0.04 3.26 3.03 2afoA1 HIS 287 HB3 0.11 -0.04 -0.25 -0.04 3.20 2.98 2afoA1 HIS 287 HD2 -0.35 0.02 -0.04 -0.04 6.97 6.56 2afoA1 HIS 287 HE1 -0.23 -0.02 -0.25 -0.04 7.75 7.20 2afoA1 SER 288 H -0.47 0.31 0.06 -0.55 8.46 7.81 2afoA1 SER 288 HA 0.13 0.23 0.82 -0.75 4.49 4.92 2afoA1 SER 288 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 2afoA1 SER 288 HB3 -0.02 0.09 -0.14 -0.04 3.93 3.81 2afoA1 LEU 289 H -0.23 0.20 0.10 -0.55 8.37 7.89 2afoA1 LEU 289 HA -0.26 0.13 0.44 -0.75 4.35 3.91 2afoA1 LEU 289 HB2 -0.12 -0.03 0.09 -0.04 1.64 1.55 2afoA1 LEU 289 HB3 -0.08 0.06 0.03 -0.04 1.64 1.61 2afoA1 LEU 289 HG -0.71 -0.03 0.02 -0.04 1.64 0.88 2afoA1 LEU 289 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 2afoA1 LEU 289 HD23 -0.31 0.02 -0.05 -0.04 0.89 0.51 2afoA1 GLU 290 H -0.10 0.03 -0.13 -0.55 8.60 7.84 2afoA1 GLU 290 HA -0.06 0.10 0.40 -0.75 4.29 3.98 2afoA1 GLU 290 HB2 -0.06 -0.08 0.04 -0.04 2.09 1.94 2afoA1 GLU 290 HB3 -0.05 0.07 -0.05 -0.04 1.99 1.92 2afoA1 GLU 290 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.24 2afoA1 GLU 290 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 2afoA1 GLY 291 H -0.17 -0.06 -0.49 -0.55 8.43 7.17 2afoA1 GLY 291 HA2 -0.09 0.22 0.63 -0.51 4.01 4.27 2afoA1 GLY 291 HA3 -0.13 -0.10 0.28 -0.51 4.01 3.54 2afoA1 ARG 292 H -0.15 0.35 -0.62 -0.55 8.46 7.48 2afoA1 ARG 292 HA -0.40 -0.03 0.34 -0.75 4.34 3.50 2afoA1 ARG 292 HB2 0.03 -0.13 0.03 -0.04 1.90 1.79 2afoA1 ARG 292 HB3 -0.08 -0.03 0.12 -0.04 1.80 1.77 2afoA1 ARG 292 HG2 -0.02 0.12 -0.03 -0.04 1.67 1.70 2afoA1 ARG 292 HG3 0.06 -0.05 -0.40 -0.04 1.67 1.24 2afoA1 ARG 292 HD2 0.10 0.02 -0.01 -0.04 3.22 3.28 2afoA1 ARG 292 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 2afoA1 TYR 293 H -0.20 0.01 0.14 -0.55 8.29 7.69 2afoA1 TYR 293 HA -0.05 0.52 0.77 -0.75 4.56 5.04 2afoA1 TYR 293 HB2 -0.39 -0.06 0.04 -0.04 3.06 2.60 2afoA1 TYR 293 HB3 -0.03 -0.02 -0.00 -0.04 2.98 2.89 2afoA1 TYR 293 HD2 0.06 0.16 -0.03 -0.04 7.15 7.30 2afoA1 TYR 293 HE2 0.12 -0.05 0.02 -0.04 6.85 6.89 2afoA1 PHE 294 H 0.19 0.03 -0.04 -0.55 8.34 7.97 2afoA1 PHE 294 HA 0.35 0.29 0.83 -0.75 4.62 5.34 2afoA1 PHE 294 HB2 -0.06 -0.07 0.09 -0.04 3.15 3.07 2afoA1 PHE 294 HB3 -0.55 0.07 -0.04 -0.04 3.06 2.50 2afoA1 PHE 294 HD2 -0.05 0.05 -0.06 -0.04 7.28 7.18 2afoA1 PHE 294 HE2 -0.20 -0.00 -0.08 -0.04 7.38 7.05 2afoA1 PHE 294 HZ -0.38 -0.01 -0.08 -0.04 7.32 6.81 2afoA1 GLN 295 H 0.48 0.39 0.06 -0.55 8.47 8.86 2afoA1 GLN 295 HA 0.26 0.14 0.84 -0.75 4.36 4.85 2afoA1 GLN 295 HB2 0.36 0.04 -0.11 -0.04 2.15 2.40 2afoA1 GLN 295 HB3 0.12 -0.05 -0.06 -0.04 2.02 1.99 2afoA1 GLN 295 HG2 0.11 -0.04 -0.43 -0.04 2.40 2.00 2afoA1 GLN 295 HG3 0.17 0.09 -0.28 -0.04 2.39 2.32 2afoA1 GLN 295 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2afoA1 GLN 295 HE22 -0.01 0.00 -0.11 -0.04 7.69 7.53 2afoA1 ASN 296 H 0.20 0.14 0.09 -0.55 8.53 8.40 2afoA1 ASN 296 HA 0.20 0.06 0.41 -0.75 4.76 4.68 2afoA1 ASN 296 HB2 0.09 -0.00 0.25 -0.04 2.88 3.18 2afoA1 ASN 296 HB3 0.10 0.00 0.10 -0.04 2.79 2.95 2afoA1 ASN 296 HD21 0.08 0.01 0.02 -0.04 7.03 7.10 2afoA1 ASN 296 HD22 0.08 -0.00 0.02 -0.04 7.74 7.80 2afoA1 TYR 297 H 0.03 0.42 0.29 -0.55 8.29 8.48 2afoA1 TYR 297 HA -0.06 -0.03 0.43 -0.75 4.56 4.14 2afoA1 TYR 297 HB2 -0.06 -0.03 0.11 -0.04 3.06 3.04 2afoA1 TYR 297 HB3 -0.03 0.13 -0.26 -0.04 2.98 2.78 2afoA1 TYR 297 HD2 -0.02 -0.02 -0.28 -0.04 7.15 6.79 2afoA1 TYR 297 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 2afoA1 SER 298 H -0.06 0.06 0.12 -0.55 8.46 8.04 2afoA1 SER 298 HA -0.38 0.32 0.61 -0.75 4.49 4.28 2afoA1 SER 298 HB2 -0.13 0.04 0.10 -0.04 3.95 3.92 2afoA1 SER 298 HB3 -0.12 -0.01 0.08 -0.04 3.93 3.83 2afoA1 TYR 299 H -0.14 0.35 -0.01 -0.55 8.29 7.93 2afoA1 TYR 299 HA -0.15 0.02 0.60 -0.75 4.56 4.27 2afoA1 TYR 299 HB2 -0.52 0.12 -0.24 -0.04 3.06 2.38 2afoA1 TYR 299 HB3 -0.57 0.01 -0.06 -0.04 2.98 2.32 2afoA1 TYR 299 HD2 0.00 0.14 -0.23 -0.04 7.15 7.02 2afoA1 TYR 299 HE2 0.00 -0.03 -0.35 -0.04 6.85 6.43 2afoA1 GLY 300 H -0.22 0.08 0.06 -0.55 8.43 7.80 2afoA1 GLY 300 HA2 -0.02 0.08 0.43 -0.51 4.01 3.99 2afoA1 GLY 300 HA3 -0.11 -0.05 0.36 -0.51 4.01 3.70 2afoA1 GLY 301 H -0.36 -0.03 -0.01 -0.55 8.43 7.48 2afoA1 GLY 301 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2afoA1 GLY 301 HA3 -0.07 -0.01 0.27 -0.51 4.01 3.69 2afoA1 VAL 302 H 0.08 0.10 0.14 -0.55 8.24 8.01 2afoA1 VAL 302 HA 0.20 0.28 0.95 -0.75 4.13 4.80 2afoA1 VAL 302 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 2afoA1 VAL 302 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 2afoA1 VAL 302 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 2afoA1 ILE 303 H 0.14 0.25 0.06 -0.55 8.25 8.15 2afoA1 ILE 303 HA 0.03 0.16 0.95 -0.75 4.18 4.57 2afoA1 ILE 303 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 2afoA1 ILE 303 HG12 0.03 0.02 -0.19 -0.04 1.49 1.32 2afoA1 ILE 303 HG13 -0.04 0.01 -0.33 -0.04 1.21 0.81 2afoA1 ILE 303 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 2afoA1 ILE 303 HD13 -0.19 0.01 -0.12 -0.04 0.88 0.54 2afoA1 GLN 304 H -0.11 0.16 0.06 -0.55 8.47 8.03 2afoA1 GLN 304 HA -0.03 0.04 0.45 -0.75 4.36 4.07 2afoA1 GLN 304 HB2 -0.32 -0.02 0.12 -0.04 2.15 1.89 2afoA1 GLN 304 HB3 -0.06 0.01 -0.05 -0.04 2.02 1.88 2afoA1 GLN 304 HG2 -0.56 0.02 -0.01 -0.04 2.40 1.81 2afoA1 GLN 304 HG3 -1.78 0.00 -0.05 -0.04 2.39 0.53 2afoA1 GLN 304 HE21 -0.00 0.04 -0.10 -0.04 6.97 6.86 2afoA1 GLN 304 HE22 -0.18 0.01 -0.17 -0.04 7.69 7.31 2afoA1 ASP 305 H 0.00 0.28 0.29 -0.55 8.40 8.42 2afoA1 ASP 305 HA 0.11 0.09 0.41 -0.75 4.63 4.49 2afoA1 ASP 305 HB2 0.32 0.20 -0.49 -0.04 2.71 2.70 2afoA1 ASP 305 HB3 0.34 -0.10 -0.10 -0.04 2.70 2.79 2afoA1 ASP 306 H 0.06 0.19 0.08 -0.55 8.40 8.18 2afoA1 ASP 306 HA -0.17 0.06 0.34 -0.75 4.63 4.11 2afoA1 ASP 306 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 2afoA1 ASP 306 HB3 -0.79 0.07 -0.01 -0.04 2.70 1.93 2afoA1 HIS 307 H 0.20 0.05 -0.52 -0.55 8.41 7.60 2afoA1 HIS 307 HA 0.02 0.15 0.45 -0.75 4.63 4.50 2afoA1 HIS 307 HB2 -0.15 0.07 -0.03 -0.04 3.26 3.11 2afoA1 HIS 307 HB3 -0.28 -0.01 -0.05 -0.04 3.20 2.81 2afoA1 HIS 307 HD2 -0.14 0.03 -0.14 -0.04 6.97 6.68 2afoA1 HIS 307 HE1 -0.03 0.43 0.02 -0.04 7.75 8.13 2afoA1 ILE 308 H -0.56 0.33 -0.13 -0.55 8.25 7.34 2afoA1 ILE 308 HA -0.41 0.03 0.32 -0.75 4.18 3.36 2afoA1 ILE 308 HB -0.17 0.08 0.11 -0.04 1.89 1.86 2afoA1 ILE 308 HG12 -0.47 -0.06 0.19 -0.04 1.49 1.11 2afoA1 ILE 308 HG13 -0.12 -0.05 0.05 -0.04 1.21 1.05 2afoA1 ILE 308 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 2afoA1 ILE 308 HD13 -0.28 0.02 -0.04 -0.04 0.88 0.53 2afoA1 PRO 309 HA -0.19 0.08 0.30 -0.51 4.44 4.12 2afoA1 PRO 309 HB2 -0.55 0.10 -0.19 -0.04 2.28 1.60 2afoA1 PRO 309 HB3 -0.29 0.06 0.01 -0.04 2.02 1.75 2afoA1 PRO 309 HG2 -0.20 -0.12 -0.33 -0.04 2.03 1.34 2afoA1 PRO 309 HG3 -0.16 0.05 -0.05 -0.04 2.03 1.83 2afoA1 PRO 309 HD2 -0.07 0.37 -0.37 -0.04 3.68 3.57 2afoA1 PRO 309 HD3 -0.15 0.06 -0.03 -0.04 3.65 3.48 2afoA1 PHE 310 H 0.07 0.19 -0.54 -0.55 8.34 7.51 2afoA1 PHE 310 HA -0.06 0.13 0.55 -0.75 4.62 4.49 2afoA1 PHE 310 HB2 -0.05 0.06 0.08 -0.04 3.15 3.19 2afoA1 PHE 310 HB3 -0.03 0.04 -0.08 -0.04 3.06 2.96 2afoA1 PHE 310 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.27 2afoA1 PHE 310 HE2 -0.05 -0.03 -0.10 -0.04 7.38 7.17 2afoA1 PHE 310 HZ 0.27 -0.07 -0.19 -0.04 7.32 7.30 2afoA1 LEU 311 H 0.00 0.64 0.09 -0.55 8.37 8.56 2afoA1 LEU 311 HA -0.07 0.28 0.43 -0.75 4.35 4.24 2afoA1 LEU 311 HB2 -0.15 -0.04 0.03 -0.04 1.64 1.45 2afoA1 LEU 311 HB3 -0.15 0.01 0.10 -0.04 1.64 1.56 2afoA1 LEU 311 HG -0.13 0.00 -0.21 -0.04 1.64 1.26 2afoA1 LEU 311 HD13 -0.54 0.01 0.02 -0.04 0.93 0.38 2afoA1 LEU 311 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 2afoA1 ARG 312 H -0.09 0.61 -0.17 -0.55 8.46 8.26 2afoA1 ARG 312 HA -0.05 0.04 0.44 -0.75 4.34 4.02 2afoA1 ARG 312 HB2 -0.09 0.07 -0.03 -0.04 1.90 1.82 2afoA1 ARG 312 HB3 -0.05 -0.04 0.11 -0.04 1.80 1.78 2afoA1 ARG 312 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 2afoA1 ARG 312 HG3 -0.09 0.12 -0.00 -0.04 1.67 1.66 2afoA1 ARG 312 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 2afoA1 ARG 312 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2afoA1 ARG 313 H -0.05 0.38 -0.86 -0.55 8.46 7.38 2afoA1 ARG 313 HA -0.04 0.14 0.85 -0.75 4.34 4.54 2afoA1 ARG 313 HB2 -0.08 0.11 0.10 -0.04 1.90 2.00 2afoA1 ARG 313 HB3 -0.05 -0.06 0.16 -0.04 1.80 1.81 2afoA1 ARG 313 HG2 -0.08 -0.01 -0.05 -0.04 1.67 1.48 2afoA1 ARG 313 HG3 -0.13 0.08 -0.18 -0.04 1.67 1.39 2afoA1 ARG 313 HD2 -0.22 -0.00 -0.12 -0.04 3.22 2.83 2afoA1 ARG 313 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 2afoA1 GLY 314 H -0.02 0.40 -0.11 -0.55 8.43 8.15 2afoA1 GLY 314 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.74 2afoA1 GLY 314 HA3 0.02 0.10 0.55 -0.51 4.01 4.16 2afoA1 VAL 315 H 0.03 0.34 -0.14 -0.55 8.24 7.92 2afoA1 VAL 315 HA 0.06 0.29 0.58 -0.75 4.13 4.30 2afoA1 VAL 315 HB 0.13 -0.22 -0.28 -0.04 2.12 1.71 2afoA1 VAL 315 HG13 0.04 0.06 -0.22 -0.04 0.97 0.81 2afoA1 VAL 315 HG23 0.18 0.04 -0.07 -0.04 0.95 1.05 2afoA1 PRO 316 HA 0.01 -0.06 0.45 -0.51 4.44 4.34 2afoA1 PRO 316 HB2 0.10 0.01 0.18 -0.04 2.28 2.52 2afoA1 PRO 316 HB3 0.13 0.05 0.09 -0.04 2.02 2.25 2afoA1 PRO 316 HG2 0.09 0.18 0.17 -0.04 2.03 2.44 2afoA1 PRO 316 HG3 0.06 -0.02 0.10 -0.04 2.03 2.14 2afoA1 PRO 316 HD2 0.05 0.22 0.14 -0.04 3.68 4.05 2afoA1 PRO 316 HD3 0.05 0.27 0.34 -0.04 3.65 4.27 2afoA1 VAL 317 H -0.05 0.12 0.15 -0.55 8.24 7.91 2afoA1 VAL 317 HA 0.02 0.26 1.15 -0.75 4.13 4.81 2afoA1 VAL 317 HB -0.32 -0.05 0.04 -0.04 2.12 1.75 2afoA1 VAL 317 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.70 2afoA1 VAL 317 HG23 -0.05 0.07 -0.21 -0.04 0.95 0.72 2afoA1 LEU 318 H 0.07 0.82 0.21 -0.55 8.37 8.92 2afoA1 LEU 318 HA 0.28 0.08 0.75 -0.75 4.35 4.71 2afoA1 LEU 318 HB2 0.13 0.04 -0.09 -0.04 1.64 1.69 2afoA1 LEU 318 HB3 0.00 -0.03 0.15 -0.04 1.64 1.72 2afoA1 LEU 318 HG 0.00 -0.02 -0.15 -0.04 1.64 1.42 2afoA1 LEU 318 HD13 0.29 0.01 -0.05 -0.04 0.93 1.13 2afoA1 LEU 318 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.53 2afoA1 HIS 319 H 0.36 0.17 -0.01 -0.55 8.41 8.39 2afoA1 HIS 319 HA -0.03 0.08 0.79 -0.75 4.63 4.72 2afoA1 HIS 319 HB2 -0.15 -0.03 0.02 -0.04 3.26 3.06 2afoA1 HIS 319 HB3 -0.43 0.04 0.20 -0.04 3.20 2.97 2afoA1 HIS 319 HD2 -0.09 0.24 -0.13 -0.04 6.97 6.94 2afoA1 HIS 319 HE1 -0.20 0.03 -0.18 -0.04 7.75 7.36 2afoA1 LEU 320 H 0.14 0.58 0.23 -0.55 8.37 8.77 2afoA1 LEU 320 HA 0.15 0.16 0.71 -0.75 4.35 4.61 2afoA1 LEU 320 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.71 2afoA1 LEU 320 HB3 -0.35 -0.04 0.07 -0.04 1.64 1.28 2afoA1 LEU 320 HG -0.05 0.06 -0.15 -0.04 1.64 1.46 2afoA1 LEU 320 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.60 2afoA1 LEU 320 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 2afoA1 ILE 321 H 0.18 0.52 0.04 -0.55 8.25 8.44 2afoA1 ILE 321 HA 0.13 0.39 0.86 -0.75 4.18 4.80 2afoA1 ILE 321 HB -0.35 -0.12 -0.16 -0.04 1.89 1.22 2afoA1 ILE 321 HG12 -0.04 0.23 -0.15 -0.04 1.49 1.48 2afoA1 ILE 321 HG13 -0.12 0.09 -0.03 -0.04 1.21 1.11 2afoA1 ILE 321 HG23 -0.70 0.00 -0.12 -0.04 0.93 0.07 2afoA1 ILE 321 HD13 -0.25 -0.06 -0.10 -0.04 0.88 0.42 2afoA1 PRO 322 HA -0.30 0.21 0.63 -0.51 4.44 4.47 2afoA1 PRO 322 HB2 -0.23 0.17 0.01 -0.04 2.28 2.19 2afoA1 PRO 322 HB3 -0.76 -0.10 -0.01 -0.04 2.02 1.11 2afoA1 PRO 322 HG2 -0.03 -0.07 0.13 -0.04 2.03 2.02 2afoA1 PRO 322 HG3 -0.12 0.08 0.17 -0.04 2.03 2.12 2afoA1 PRO 322 HD2 -0.01 0.07 0.26 -0.04 3.68 3.95 2afoA1 PRO 322 HD3 0.07 0.09 0.05 -0.04 3.65 3.83 2afoA1 SER 323 H -0.08 0.70 0.29 -0.55 8.46 8.82 2afoA1 SER 323 HA -0.03 -0.08 0.62 -0.75 4.49 4.24 2afoA1 SER 323 HB2 -0.09 0.02 -0.13 -0.04 3.95 3.70 2afoA1 SER 323 HB3 -0.03 0.06 0.15 -0.04 3.93 4.06 2afoA1 PRO 324 HA -0.17 0.00 0.34 -0.51 4.44 4.10 2afoA1 PRO 324 HB2 -0.09 0.09 0.03 -0.04 2.28 2.27 2afoA1 PRO 324 HB3 -0.10 -0.03 0.11 -0.04 2.02 1.96 2afoA1 PRO 324 HG2 -0.04 0.07 -0.06 -0.04 2.03 1.97 2afoA1 PRO 324 HG3 -0.04 -0.01 0.06 -0.04 2.03 1.99 2afoA1 PRO 324 HD2 -0.04 0.16 0.23 -0.04 3.68 3.99 2afoA1 PRO 324 HD3 -0.03 0.04 0.30 -0.04 3.65 3.92 2afoA1 PHE 325 H -0.23 0.02 0.09 -0.55 8.34 7.66 2afoA1 PHE 325 HA -0.14 0.23 0.44 -0.75 4.62 4.39 2afoA1 PHE 325 HB2 -0.43 -0.03 0.05 -0.04 3.15 2.70 2afoA1 PHE 325 HB3 -0.31 -0.02 0.10 -0.04 3.06 2.79 2afoA1 PHE 325 HD2 -1.24 0.16 -0.03 -0.04 7.28 6.14 2afoA1 PHE 325 HE2 -0.45 0.02 -0.03 -0.04 7.38 6.88 2afoA1 PHE 325 HZ -0.20 -0.04 -0.02 -0.04 7.32 7.02 2afoA1 PRO 326 HA 0.07 0.14 0.43 -0.51 4.44 4.57 2afoA1 PRO 326 HB2 0.18 -0.15 -0.02 -0.04 2.28 2.25 2afoA1 PRO 326 HB3 0.09 0.01 0.06 -0.04 2.02 2.13 2afoA1 PRO 326 HG2 0.08 -0.06 0.01 -0.04 2.03 2.03 2afoA1 PRO 326 HG3 0.03 0.14 0.09 -0.04 2.03 2.25 2afoA1 PRO 326 HD2 0.09 -0.03 0.21 -0.04 3.68 3.91 2afoA1 PRO 326 HD3 0.03 0.30 0.26 -0.04 3.65 4.20 2afoA1 GLU 327 H 0.08 0.19 0.16 -0.55 8.60 8.47 2afoA1 GLU 327 HA 0.10 0.14 0.37 -0.75 4.29 4.15 2afoA1 GLU 327 HB2 0.07 -0.05 0.12 -0.04 2.09 2.19 2afoA1 GLU 327 HB3 0.07 0.01 -0.01 -0.04 1.99 2.02 2afoA1 GLU 327 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 2afoA1 GLU 327 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2afoA1 VAL 328 H 0.13 0.04 -0.33 -0.55 8.24 7.53 2afoA1 VAL 328 HA 0.12 0.14 0.35 -0.75 4.13 4.00 2afoA1 VAL 328 HB 0.10 -0.15 -0.32 -0.04 2.12 1.71 2afoA1 VAL 328 HG13 0.07 0.04 -0.08 -0.04 0.97 0.96 2afoA1 VAL 328 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 2afoA1 TRP 329 H 0.36 0.57 -0.70 -0.55 7.97 7.65 2afoA1 TRP 329 HA 0.13 -0.17 0.31 -0.75 4.62 4.13 2afoA1 TRP 329 HB2 0.09 0.10 0.05 -0.04 3.23 3.44 2afoA1 TRP 329 HB3 0.10 0.08 0.02 -0.04 3.23 3.39 2afoA1 TRP 329 HD1 -0.21 -0.05 0.03 -0.04 7.22 6.95 2afoA1 TRP 329 HE1 -0.51 -0.02 0.00 -0.04 10.20 9.63 2afoA1 TRP 329 HE3 0.07 0.04 -0.09 -0.04 7.59 7.58 2afoA1 TRP 329 HZ2 -0.10 -0.02 0.00 -0.04 7.44 7.28 2afoA1 TRP 329 HZ3 0.09 0.00 -0.02 -0.04 7.13 7.16 2afoA1 TRP 329 HH2 0.13 -0.02 0.01 -0.04 7.19 7.26 2afoA1 HIS 330 H 0.04 0.02 0.21 -0.55 8.41 8.13 2afoA1 HIS 330 HA -0.35 -0.05 0.36 -0.75 4.63 3.83 2afoA1 HIS 330 HB2 -1.23 0.17 -0.15 -0.04 3.26 2.02 2afoA1 HIS 330 HB3 -0.50 0.01 0.23 -0.04 3.20 2.90 2afoA1 HIS 330 HD2 -0.44 -0.06 0.13 -0.04 6.97 6.55 2afoA1 HIS 330 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 2afoA1 THR 331 H 0.19 0.22 0.02 -0.55 8.28 8.16 2afoA1 THR 331 HA -0.19 0.17 0.77 -0.75 4.39 4.39 2afoA1 THR 331 HB 0.09 0.45 -0.20 -0.04 4.32 4.62 2afoA1 THR 331 HG23 0.03 -0.05 -0.09 -0.04 1.22 1.07 2afoA1 MET 332 H -0.13 0.24 0.11 -0.55 8.47 8.15 2afoA1 MET 332 HA 0.13 0.06 0.36 -0.75 4.52 4.32 2afoA1 MET 332 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 2afoA1 MET 332 HB3 0.07 0.03 -0.01 -0.04 2.03 2.09 2afoA1 MET 332 HG2 -0.21 0.00 -0.01 -0.04 2.63 2.37 2afoA1 MET 332 HG3 0.11 0.08 -0.04 -0.04 2.56 2.67 2afoA1 MET 332 HE3 0.03 0.00 -0.08 -0.04 2.10 2.01 2afoA1 ASP 333 H 0.03 0.07 -0.46 -0.55 8.40 7.49 2afoA1 ASP 333 HA 0.04 0.15 0.54 -0.75 4.63 4.60 2afoA1 ASP 333 HB2 0.05 0.03 -0.02 -0.04 2.71 2.73 2afoA1 ASP 333 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 2afoA1 ASP 334 H 0.07 0.52 -0.45 -0.55 8.40 7.98 2afoA1 ASP 334 HA 0.05 0.12 0.59 -0.75 4.63 4.63 2afoA1 ASP 334 HB2 0.15 0.22 0.07 -0.04 2.71 3.11 2afoA1 ASP 334 HB3 -0.02 -0.00 0.28 -0.04 2.70 2.92 2afoA1 ASN 335 H 0.01 0.54 -0.16 -0.55 8.53 8.38 2afoA1 ASN 335 HA -0.07 0.17 0.82 -0.75 4.76 4.94 2afoA1 ASN 335 HB2 -0.00 -0.12 0.16 -0.04 2.88 2.88 2afoA1 ASN 335 HB3 -0.02 0.18 -0.08 -0.04 2.79 2.83 2afoA1 ASN 335 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2afoA1 ASN 335 HD22 0.02 0.11 0.01 -0.04 7.74 7.85 2afoA1 GLU 336 H 0.01 0.22 0.13 -0.55 8.60 8.41 2afoA1 GLU 336 HA 0.06 0.09 0.36 -0.75 4.29 4.05 2afoA1 GLU 336 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 2afoA1 GLU 336 HB3 0.09 -0.02 0.12 -0.04 1.99 2.14 2afoA1 GLU 336 HG2 0.36 0.01 -0.19 -0.04 2.34 2.48 2afoA1 GLU 336 HG3 0.32 -0.00 0.02 -0.04 2.34 2.64 2afoA1 GLU 337 H 0.07 0.06 -0.10 -0.55 8.60 8.08 2afoA1 GLU 337 HA 0.09 0.10 0.40 -0.75 4.29 4.14 2afoA1 GLU 337 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 2afoA1 GLU 337 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 2afoA1 GLU 337 HG2 0.05 0.04 -0.27 -0.04 2.34 2.12 2afoA1 GLU 337 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 2afoA1 ASN 338 H 0.07 0.12 -0.45 -0.55 8.53 7.73 2afoA1 ASN 338 HA 0.06 0.21 0.80 -0.75 4.76 5.08 2afoA1 ASN 338 HB2 0.05 0.02 0.13 -0.04 2.88 3.05 2afoA1 ASN 338 HB3 0.06 -0.06 0.18 -0.04 2.79 2.92 2afoA1 ASN 338 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 2afoA1 ASN 338 HD22 0.05 0.46 0.19 -0.04 7.74 8.39 2afoA1 LEU 339 H 0.15 0.42 -0.34 -0.55 8.37 8.05 2afoA1 LEU 339 HA 0.11 0.18 0.59 -0.75 4.35 4.48 2afoA1 LEU 339 HB2 0.43 0.11 0.09 -0.04 1.64 2.22 2afoA1 LEU 339 HB3 0.29 -0.05 -0.03 -0.04 1.64 1.81 2afoA1 LEU 339 HG 0.07 0.12 -0.04 -0.04 1.64 1.75 2afoA1 LEU 339 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 2afoA1 LEU 339 HD23 0.01 -0.04 -0.23 -0.04 0.89 0.60 2afoA1 ASP 340 H 0.13 0.81 0.26 -0.55 8.40 9.04 2afoA1 ASP 340 HA 0.09 0.14 0.82 -0.75 4.63 4.92 2afoA1 ASP 340 HB2 0.07 0.08 -0.06 -0.04 2.71 2.76 2afoA1 ASP 340 HB3 0.07 0.05 -0.02 -0.04 2.70 2.76 2afoA1 GLU 341 H 0.05 0.30 0.07 -0.55 8.60 8.46 2afoA1 GLU 341 HA 0.33 0.09 0.33 -0.75 4.29 4.28 2afoA1 GLU 341 HB2 -0.46 0.10 0.07 -0.04 2.09 1.76 2afoA1 GLU 341 HB3 -0.13 -0.01 0.13 -0.04 1.99 1.93 2afoA1 GLU 341 HG2 -0.04 -0.02 -0.36 -0.04 2.34 1.88 2afoA1 GLU 341 HG3 -0.15 -0.00 -0.04 -0.04 2.34 2.11 2afoA1 SER 342 H 0.04 0.16 -0.03 -0.55 8.46 8.08 2afoA1 SER 342 HA 0.07 0.08 0.46 -0.75 4.49 4.34 2afoA1 SER 342 HB2 0.08 0.08 -0.02 -0.04 3.95 4.05 2afoA1 SER 342 HB3 0.04 -0.00 0.05 -0.04 3.93 3.98 2afoA1 THR 343 H 0.10 0.09 -0.35 -0.55 8.28 7.58 2afoA1 THR 343 HA 0.18 0.13 0.44 -0.75 4.39 4.38 2afoA1 THR 343 HB 0.05 0.15 0.04 -0.04 4.32 4.52 2afoA1 THR 343 HG23 -0.23 0.04 -0.07 -0.04 1.22 0.92 2afoA1 ILE 344 H 0.13 0.40 -0.15 -0.55 8.25 8.08 2afoA1 ILE 344 HA 0.06 0.04 0.42 -0.75 4.18 3.95 2afoA1 ILE 344 HB 0.25 0.09 0.11 -0.04 1.89 2.29 2afoA1 ILE 344 HG12 0.07 -0.06 -0.06 -0.04 1.49 1.40 2afoA1 ILE 344 HG13 0.13 0.20 0.07 -0.04 1.21 1.57 2afoA1 ILE 344 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 2afoA1 ILE 344 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 2afoA1 ASP 345 H 0.13 0.49 -0.13 -0.55 8.40 8.35 2afoA1 ASP 345 HA 0.11 -0.01 0.39 -0.75 4.63 4.36 2afoA1 ASP 345 HB2 0.10 0.01 0.14 -0.04 2.71 2.92 2afoA1 ASP 345 HB3 0.09 0.11 0.19 -0.04 2.70 3.06 2afoA1 ASN 346 H 0.13 0.65 -0.10 -0.55 8.53 8.66 2afoA1 ASN 346 HA 0.11 0.05 0.43 -0.75 4.76 4.60 2afoA1 ASN 346 HB2 0.31 0.12 0.18 -0.04 2.88 3.45 2afoA1 ASN 346 HB3 0.28 -0.05 0.01 -0.04 2.79 2.99 2afoA1 ASN 346 HD21 0.24 0.51 -0.03 -0.04 7.03 7.71 2afoA1 ASN 346 HD22 0.48 -0.04 -0.02 -0.04 7.74 8.11 2afoA1 LEU 347 H 0.10 0.50 -0.21 -0.55 8.37 8.22 2afoA1 LEU 347 HA 0.17 -0.00 0.45 -0.75 4.35 4.21 2afoA1 LEU 347 HB2 0.05 0.08 0.14 -0.04 1.64 1.86 2afoA1 LEU 347 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 2afoA1 LEU 347 HG -0.12 0.17 0.08 -0.04 1.64 1.72 2afoA1 LEU 347 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2afoA1 LEU 347 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 2afoA1 ASN 348 H 0.08 0.60 -0.13 -0.55 8.53 8.53 2afoA1 ASN 348 HA 0.06 -0.00 0.39 -0.75 4.76 4.45 2afoA1 ASN 348 HB2 0.08 0.15 0.13 -0.04 2.88 3.19 2afoA1 ASN 348 HB3 0.06 -0.02 -0.07 -0.04 2.79 2.72 2afoA1 ASN 348 HD21 0.08 -0.07 -0.12 -0.04 7.03 6.87 2afoA1 ASN 348 HD22 0.09 -0.05 -0.10 -0.04 7.74 7.64 2afoA1 LYS 349 H 0.08 0.46 -0.24 -0.55 8.42 8.17 2afoA1 LYS 349 HA 0.06 0.05 0.35 -0.75 4.32 4.03 2afoA1 LYS 349 HB2 0.07 0.13 0.15 -0.04 1.87 2.18 2afoA1 LYS 349 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 2afoA1 LYS 349 HG2 0.05 0.03 0.05 -0.04 1.46 1.55 2afoA1 LYS 349 HG3 0.07 0.16 0.11 -0.04 1.46 1.75 2afoA1 LYS 349 HD2 0.05 -0.08 0.05 -0.04 1.69 1.66 2afoA1 LYS 349 HD3 0.04 -0.01 0.08 -0.04 1.68 1.74 2afoA1 LYS 349 HE2 0.04 0.26 0.14 -0.04 2.99 3.38 2afoA1 LYS 349 HE3 0.05 -0.14 -0.00 -0.04 2.99 2.85 2afoA1 ILE 350 H 0.11 0.49 -0.11 -0.55 8.25 8.19 2afoA1 ILE 350 HA 0.09 -0.00 0.33 -0.75 4.18 3.85 2afoA1 ILE 350 HB 0.18 0.06 0.16 -0.04 1.89 2.25 2afoA1 ILE 350 HG12 0.13 -0.06 -0.07 -0.04 1.49 1.44 2afoA1 ILE 350 HG13 0.14 0.21 0.05 -0.04 1.21 1.57 2afoA1 ILE 350 HG23 0.11 -0.02 -0.09 -0.04 0.93 0.88 2afoA1 ILE 350 HD13 0.35 -0.03 -0.05 -0.04 0.88 1.11 2afoA1 LEU 351 H 0.08 0.74 -0.11 -0.55 8.37 8.54 2afoA1 LEU 351 HA 0.05 -0.00 0.39 -0.75 4.35 4.04 2afoA1 LEU 351 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2afoA1 LEU 351 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 2afoA1 LEU 351 HG 0.05 -0.00 -0.23 -0.04 1.64 1.41 2afoA1 LEU 351 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 2afoA1 LEU 351 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 2afoA1 GLN 352 H 0.08 0.70 -0.07 -0.55 8.47 8.63 2afoA1 GLN 352 HA 0.08 -0.00 0.42 -0.75 4.36 4.11 2afoA1 GLN 352 HB2 0.07 0.12 0.12 -0.04 2.15 2.42 2afoA1 GLN 352 HB3 0.06 -0.04 -0.03 -0.04 2.02 1.98 2afoA1 GLN 352 HG2 0.07 -0.04 0.04 -0.04 2.40 2.42 2afoA1 GLN 352 HG3 0.06 0.01 0.07 -0.04 2.39 2.49 2afoA1 GLN 352 HE21 0.06 -0.09 -0.15 -0.04 6.97 6.74 2afoA1 GLN 352 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.56 2afoA1 VAL 353 H 0.09 0.58 -0.20 -0.55 8.24 8.15 2afoA1 VAL 353 HA 0.06 -0.01 0.41 -0.75 4.13 3.84 2afoA1 VAL 353 HB 0.09 0.15 0.11 -0.04 2.12 2.43 2afoA1 VAL 353 HG13 0.06 -0.03 -0.11 -0.04 0.97 0.85 2afoA1 VAL 353 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 2afoA1 PHE 354 H 0.21 0.47 -0.23 -0.55 8.34 8.25 2afoA1 PHE 354 HA 0.06 -0.03 0.31 -0.75 4.62 4.21 2afoA1 PHE 354 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 2afoA1 PHE 354 HB3 -0.02 0.16 0.16 -0.04 3.06 3.33 2afoA1 PHE 354 HD2 -0.01 -0.00 -0.19 -0.04 7.28 7.04 2afoA1 PHE 354 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2afoA1 PHE 354 HZ -0.24 -0.00 -0.08 -0.04 7.32 6.96 2afoA1 VAL 355 H 0.19 0.60 -0.13 -0.55 8.24 8.34 2afoA1 VAL 355 HA 0.01 0.03 0.41 -0.75 4.13 3.82 2afoA1 VAL 355 HB 0.09 0.08 0.12 -0.04 2.12 2.37 2afoA1 VAL 355 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 2afoA1 VAL 355 HG23 0.13 0.04 -0.03 -0.04 0.95 1.05 2afoA1 LEU 356 H 0.05 0.62 -0.05 -0.55 8.37 8.44 2afoA1 LEU 356 HA 0.04 0.03 0.36 -0.75 4.35 4.02 2afoA1 LEU 356 HB2 0.03 0.09 0.15 -0.04 1.64 1.88 2afoA1 LEU 356 HB3 0.02 -0.11 -0.02 -0.04 1.64 1.50 2afoA1 LEU 356 HG 0.05 0.13 0.06 -0.04 1.64 1.84 2afoA1 LEU 356 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2afoA1 LEU 356 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 2afoA1 GLU 357 H -0.01 0.62 -0.17 -0.55 8.60 8.50 2afoA1 GLU 357 HA -0.03 0.15 0.44 -0.75 4.29 4.09 2afoA1 GLU 357 HB2 -0.06 0.12 0.05 -0.04 2.09 2.16 2afoA1 GLU 357 HB3 -0.02 -0.14 -0.15 -0.04 1.99 1.64 2afoA1 GLU 357 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 2afoA1 GLU 357 HG3 0.01 0.38 0.09 -0.04 2.34 2.79 2afoA1 TYR 358 H -0.07 0.48 -0.23 -0.55 8.29 7.92 2afoA1 TYR 358 HA -0.00 0.01 0.37 -0.75 4.56 4.19 2afoA1 TYR 358 HB2 -0.72 0.07 0.10 -0.04 3.06 2.48 2afoA1 TYR 358 HB3 -0.25 0.06 0.09 -0.04 2.98 2.84 2afoA1 TYR 358 HD2 -0.93 0.00 -0.20 -0.04 7.15 5.98 2afoA1 TYR 358 HE2 -1.28 -0.01 -0.11 -0.04 6.85 5.42 2afoA1 LEU 359 H 0.12 0.55 -0.12 -0.55 8.37 8.36 2afoA1 LEU 359 HA 0.10 0.13 0.47 -0.75 4.35 4.31 2afoA1 LEU 359 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 2afoA1 LEU 359 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 2afoA1 LEU 359 HG 0.07 0.02 -0.05 -0.04 1.64 1.64 2afoA1 LEU 359 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.74 2afoA1 LEU 359 HD23 0.02 0.04 -0.22 -0.04 0.89 0.68 2afoA1 HIS 360 H 0.22 0.21 -0.51 -0.55 8.41 7.79 2afoA1 HIS 360 HA -0.01 -0.05 0.33 -0.75 4.63 4.15 2afoA1 HIS 360 HB2 0.02 0.30 -0.05 -0.04 3.26 3.49 2afoA1 HIS 360 HB3 -0.00 -0.11 0.25 -0.04 3.20 3.29 2afoA1 HIS 360 HD2 0.01 0.12 -0.28 -0.04 6.97 6.78 2afoA1 HIS 360 HE1 -0.11 -0.09 -0.04 -0.04 7.75 7.47 2afoA1 LEU 361 H 0.06 0.49 -0.15 -0.55 8.37 8.22 2afoA1 LEU 361 HA 0.03 0.24 0.64 -0.75 4.35 4.51 2afoA1 LEU 361 HB2 0.03 -0.07 0.00 -0.04 1.64 1.57 2afoA1 LEU 361 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 2afoA1 LEU 361 HG 0.03 0.08 -0.31 -0.04 1.64 1.40 2afoA1 LEU 361 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2afoA1 LEU 361 HD23 0.00 0.05 -0.10 -0.04 0.89 0.81