============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 4 1.000 -21.262 8.223 -4.697 -99.200 -91.000 TYR 24 0.840 -6.915 1.802 -4.108 -99.200 -91.000 TRP 27 1.040 -7.916 6.511 -5.105 -99.200 -91.000 TRP6 27 1.020 -7.284 8.791 -5.049 -99.200 -91.000 HIS 36 0.900 -12.860 2.055 -23.961 -99.200 -91.000 HIS 38 0.900 -13.833 -3.503 -24.201 -99.200 -91.000 PHE 43 1.000 -13.067 -11.895 -16.196 -99.200 -91.000 PHE 47 1.000 -18.126 -14.460 -13.096 -99.200 -91.000 PHE 48 1.000 -10.770 -16.560 -16.576 -99.200 -91.000 TYR 55 0.840 -18.957 -23.525 -17.833 -99.200 -91.000 TYR 69 0.840 -3.806 -20.720 -21.788 -99.200 -91.000 TYR 70 0.840 -8.105 -19.609 -19.919 -99.200 -91.000 PHE 72 1.000 -1.988 -8.809 -22.041 -99.200 -91.000 PHE 82 1.000 -6.816 -7.131 -24.207 -99.200 -91.000 PHE 93 1.000 -17.329 -14.739 -22.970 -99.200 -91.000 HIS 94 0.900 -20.451 -24.892 -21.068 -99.200 -91.000 TYR 96 0.840 -27.375 -18.617 -24.602 -99.200 -91.000 HIS 105 0.900 -18.211 -10.296 -10.420 -99.200 -91.000 PHE 108 1.000 -23.250 -6.160 -4.918 -99.200 -91.000 TYR 111 0.840 -24.257 0.254 -4.778 -99.200 -91.000 PHE 120 1.000 -20.426 -2.701 -17.042 -99.200 -91.000 TYR 122 0.840 -23.199 -7.359 -25.323 -99.200 -91.000 PHE 126 1.000 -13.871 -12.140 -28.764 -99.200 -91.000 PHE 129 1.000 -14.475 -16.877 -30.675 -99.200 -91.000 TYR 131 0.840 -18.032 -22.932 -25.144 -99.200 -91.000 HIS 139 0.900 -29.076 -6.723 -26.054 -99.200 -91.000 HIS 155 0.900 -34.097 2.094 -11.437 -99.200 -91.000 HIS 158 0.900 -28.894 6.699 -12.530 -99.200 -91.000 HIS 168 0.900 -9.032 -8.218 -40.670 -99.200 -91.000 PHE 179 1.000 -27.605 -8.201 -31.180 -99.200 -91.000 HIS 183 0.900 -31.835 -6.599 -29.830 -99.200 -91.000 PHE 187 1.000 -26.486 -3.175 -27.872 -99.200 -91.000 PHE 190 1.000 -21.517 -0.379 -34.440 -99.200 -91.000 HIS 192 0.900 -13.031 -2.220 -35.118 -99.200 -91.000 HIS 195 0.900 -5.583 -8.380 -34.188 -99.200 -91.000 TYR 202 0.840 -14.459 -1.968 -42.277 -99.200 -91.000 PHE 206 1.000 -17.852 2.025 -37.987 -99.200 -91.000 TYR 208 0.840 -28.856 2.181 -41.795 -99.200 -91.000 HIS 219 0.900 -12.017 0.004 -28.175 -99.200 -91.000 TYR 233 0.840 -4.786 12.932 -39.292 -99.200 -91.000 HIS 246 0.900 -7.628 2.239 -25.224 -99.200 -91.000 HIS 286 0.900 -1.768 7.083 -20.099 -99.200 -91.000 TYR 292 0.840 -6.606 17.805 -16.461 -99.200 -91.000 PHE 308 1.000 -6.236 -4.504 -18.533 -99.200 -91.000 TYR 316 0.840 -10.827 8.047 -11.022 -99.200 -91.000 TYR 320 0.840 -2.471 11.249 -4.823 -99.200 -91.000 HIS 322 0.900 3.158 5.421 -11.063 -99.200 -91.000 PHE 325 1.000 -3.947 13.665 -14.326 -99.200 -91.000 PHE 330 1.000 -7.960 11.700 -9.942 -99.200 -91.000 TRP 336 1.040 -14.444 18.213 -18.884 -99.200 -91.000 TRP6 336 1.020 -12.093 18.058 -18.694 -99.200 -91.000 PHE 342 1.000 -21.865 7.966 -27.066 -99.200 -91.000 TYR 355 0.840 -24.555 11.135 -7.373 -99.200 -91.000 PHE 356 1.000 -20.492 14.796 -11.248 -99.200 -91.000 PHE 360 1.000 -14.171 21.731 -8.918 -99.200 -91.000 TYR 363 0.840 -20.114 36.430 -6.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ewdA1 PRO 7 HA 0.08 -0.08 0.22 -0.51 4.44 4.15 3ewdA1 PRO 7 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 3ewdA1 PRO 7 HB3 0.10 0.05 0.01 -0.04 2.02 2.14 3ewdA1 PRO 7 HG2 0.05 -0.03 0.03 -0.04 2.03 2.03 3ewdA1 PRO 7 HG3 0.08 0.02 0.03 -0.04 2.03 2.12 3ewdA1 PRO 7 HD2 0.03 -0.04 0.01 -0.04 3.68 3.64 3ewdA1 PRO 7 HD3 0.06 -0.01 0.02 -0.04 3.65 3.68 3ewdA1 ILE 8 H -0.15 0.09 0.04 -0.55 8.25 7.69 3ewdA1 ILE 8 HA -0.27 -0.05 0.29 -0.75 4.18 3.40 3ewdA1 ILE 8 HB -1.10 0.03 0.02 -0.04 1.89 0.80 3ewdA1 ILE 8 HG12 -0.31 -0.07 0.02 -0.04 1.49 1.09 3ewdA1 ILE 8 HG13 -0.39 -0.02 0.06 -0.04 1.21 0.82 3ewdA1 ILE 8 HG23 -0.85 0.03 -0.31 -0.04 0.93 -0.25 3ewdA1 ILE 8 HD13 -0.37 0.02 -0.10 -0.04 0.88 0.39 3ewdA1 ASP 9 H -0.23 0.06 0.08 -0.55 8.40 7.77 3ewdA1 ASP 9 HA -0.06 0.16 0.69 -0.75 4.63 4.67 3ewdA1 ASP 9 HB2 -0.07 0.00 0.11 -0.04 2.71 2.71 3ewdA1 ASP 9 HB3 -0.10 -0.07 0.21 -0.04 2.70 2.71 3ewdA1 PHE 10 H 0.05 0.30 0.01 -0.55 8.34 8.15 3ewdA1 PHE 10 HA -0.06 0.15 0.44 -0.75 4.62 4.39 3ewdA1 PHE 10 HB2 0.10 -0.05 0.11 -0.04 3.15 3.27 3ewdA1 PHE 10 HB3 -0.05 0.10 0.05 -0.04 3.06 3.11 3ewdA1 PHE 10 HD2 0.00 0.09 -0.20 -0.04 7.28 7.13 3ewdA1 PHE 10 HE2 -0.08 0.14 0.00 -0.04 7.38 7.40 3ewdA1 PHE 10 HZ -0.17 -0.04 -0.09 -0.04 7.32 6.99 3ewdA1 LEU 11 H 0.09 0.66 0.32 -0.55 8.37 8.89 3ewdA1 LEU 11 HA 0.03 -0.03 0.50 -0.75 4.35 4.09 3ewdA1 LEU 11 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 3ewdA1 LEU 11 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 3ewdA1 LEU 11 HG -0.01 0.09 0.02 -0.04 1.64 1.70 3ewdA1 LEU 11 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 3ewdA1 LEU 11 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 3ewdA1 LYS 12 H 0.02 0.04 0.18 -0.55 8.42 8.11 3ewdA1 LYS 12 HA -0.03 0.37 0.92 -0.75 4.32 4.82 3ewdA1 LYS 12 HB2 0.01 -0.08 0.10 -0.04 1.87 1.87 3ewdA1 LYS 12 HB3 -0.01 -0.15 0.07 -0.04 1.79 1.66 3ewdA1 LYS 12 HG2 0.03 0.21 -0.09 -0.04 1.46 1.57 3ewdA1 LYS 12 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 3ewdA1 LYS 12 HD2 -0.03 -0.14 0.03 -0.04 1.69 1.51 3ewdA1 LYS 12 HD3 -0.04 0.11 0.09 -0.04 1.68 1.79 3ewdA1 LYS 12 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.90 3ewdA1 LYS 12 HE3 -0.05 0.13 0.08 -0.04 2.99 3.11 3ewdA1 LYS 13 H -0.05 0.25 0.09 -0.55 8.42 8.15 3ewdA1 LYS 13 HA 0.16 0.06 0.32 -0.75 4.32 4.11 3ewdA1 LYS 13 HB2 -0.17 -0.08 -0.21 -0.04 1.87 1.38 3ewdA1 LYS 13 HB3 -0.48 -0.07 -0.38 -0.04 1.79 0.81 3ewdA1 LYS 13 HG2 -0.26 -0.05 -0.05 -0.04 1.46 1.05 3ewdA1 LYS 13 HG3 -0.08 0.07 0.02 -0.04 1.46 1.44 3ewdA1 LYS 13 HD2 -0.02 0.04 -0.07 -0.04 1.69 1.61 3ewdA1 LYS 13 HD3 -0.20 0.12 -0.37 -0.04 1.68 1.18 3ewdA1 LYS 13 HE2 -0.79 -0.18 -0.07 -0.04 2.99 1.91 3ewdA1 LYS 13 HE3 -0.22 -0.06 -0.05 -0.04 2.99 2.62 3ewdA1 GLU 14 H -0.00 0.05 -0.19 -0.55 8.60 7.91 3ewdA1 GLU 14 HA 0.08 0.28 0.48 -0.75 4.29 4.37 3ewdA1 GLU 14 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 3ewdA1 GLU 14 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3ewdA1 GLU 14 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 3ewdA1 GLU 14 HG3 -0.02 0.07 0.11 -0.04 2.34 2.45 3ewdA1 GLU 15 H 0.05 0.33 -0.54 -0.55 8.60 7.90 3ewdA1 GLU 15 HA 0.03 0.15 0.62 -0.75 4.29 4.33 3ewdA1 GLU 15 HB2 0.03 0.07 0.07 -0.04 2.09 2.21 3ewdA1 GLU 15 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 3ewdA1 GLU 15 HG2 0.01 0.03 -0.04 -0.04 2.34 2.31 3ewdA1 GLU 15 HG3 0.02 -0.10 -0.05 -0.04 2.34 2.17 3ewdA1 LEU 16 H 0.10 0.40 -0.11 -0.55 8.37 8.21 3ewdA1 LEU 16 HA 0.04 0.07 0.29 -0.75 4.35 3.99 3ewdA1 LEU 16 HB2 0.09 0.03 0.08 -0.04 1.64 1.80 3ewdA1 LEU 16 HB3 0.04 -0.13 -0.00 -0.04 1.64 1.51 3ewdA1 LEU 16 HG 0.16 0.24 0.09 -0.04 1.64 2.09 3ewdA1 LEU 16 HD13 0.18 -0.04 -0.15 -0.04 0.93 0.88 3ewdA1 LEU 16 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 3ewdA1 LYS 17 H 0.06 0.21 -0.14 -0.55 8.42 7.99 3ewdA1 LYS 17 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3ewdA1 LYS 17 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 3ewdA1 LYS 17 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 3ewdA1 LYS 17 HG2 0.05 0.03 -0.02 -0.04 1.46 1.47 3ewdA1 LYS 17 HG3 0.03 0.00 -0.15 -0.04 1.46 1.30 3ewdA1 LYS 17 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 3ewdA1 LYS 17 HD3 0.06 0.08 0.09 -0.04 1.68 1.86 3ewdA1 LYS 17 HE2 0.03 -0.11 0.06 -0.04 2.99 2.94 3ewdA1 LYS 17 HE3 0.05 0.18 0.14 -0.04 2.99 3.32 3ewdA1 ASN 18 H 0.02 0.27 -0.47 -0.55 8.53 7.80 3ewdA1 ASN 18 HA 0.00 0.12 0.74 -0.75 4.76 4.87 3ewdA1 ASN 18 HB2 0.00 0.10 0.02 -0.04 2.88 2.96 3ewdA1 ASN 18 HB3 -0.00 -0.06 0.14 -0.04 2.79 2.83 3ewdA1 ASN 18 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 3ewdA1 ASN 18 HD22 0.01 0.03 0.07 -0.04 7.74 7.80 3ewdA1 ILE 19 H 0.00 0.52 -0.24 -0.55 8.25 7.99 3ewdA1 ILE 19 HA -0.03 0.13 0.96 -0.75 4.18 4.49 3ewdA1 ILE 19 HB -0.02 0.07 0.17 -0.04 1.89 2.07 3ewdA1 ILE 19 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 3ewdA1 ILE 19 HG13 -0.02 0.02 -0.22 -0.04 1.21 0.94 3ewdA1 ILE 19 HG23 -0.08 -0.04 -0.19 -0.04 0.93 0.57 3ewdA1 ILE 19 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77 3ewdA1 ASP 20 H -0.03 0.22 0.08 -0.55 8.40 8.12 3ewdA1 ASP 20 HA -0.00 0.17 0.87 -0.75 4.63 4.91 3ewdA1 ASP 20 HB2 -0.01 0.12 0.00 -0.04 2.71 2.78 3ewdA1 ASP 20 HB3 -0.02 0.01 0.19 -0.04 2.70 2.83 3ewdA1 LEU 21 H -0.00 0.28 0.11 -0.55 8.37 8.21 3ewdA1 LEU 21 HA -0.15 0.09 0.27 -0.75 4.35 3.81 3ewdA1 LEU 21 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 3ewdA1 LEU 21 HB3 -0.35 0.02 0.01 -0.04 1.64 1.28 3ewdA1 LEU 21 HG -0.10 0.04 -0.04 -0.04 1.64 1.50 3ewdA1 LEU 21 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 3ewdA1 LEU 21 HD23 -0.54 0.00 -0.02 -0.04 0.89 0.29 3ewdA1 SER 22 H 0.05 0.06 -0.23 -0.55 8.46 7.79 3ewdA1 SER 22 HA 0.13 0.13 0.42 -0.75 4.49 4.42 3ewdA1 SER 22 HB2 0.06 0.04 0.09 -0.04 3.95 4.09 3ewdA1 SER 22 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 3ewdA1 GLN 23 H -0.00 0.25 -0.50 -0.55 8.47 7.68 3ewdA1 GLN 23 HA 0.00 0.17 0.69 -0.75 4.36 4.48 3ewdA1 GLN 23 HB2 -0.02 0.10 0.07 -0.04 2.15 2.26 3ewdA1 GLN 23 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.09 3ewdA1 GLN 23 HG2 0.00 -0.09 -0.12 -0.04 2.40 2.16 3ewdA1 GLN 23 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 3ewdA1 GLN 23 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 3ewdA1 GLN 23 HE22 0.01 -0.08 -0.24 -0.04 7.69 7.34 3ewdA1 MET 24 H -0.02 0.37 -0.36 -0.55 8.47 7.91 3ewdA1 MET 24 HA -0.05 0.08 0.58 -0.75 4.52 4.38 3ewdA1 MET 24 HB2 -0.13 0.17 0.09 -0.04 2.15 2.24 3ewdA1 MET 24 HB3 -0.14 -0.07 -0.07 -0.04 2.03 1.71 3ewdA1 MET 24 HG2 -0.10 -0.01 -0.11 -0.04 2.63 2.37 3ewdA1 MET 24 HG3 -0.10 0.11 -0.07 -0.04 2.56 2.46 3ewdA1 MET 24 HE3 -0.13 0.00 -0.14 -0.04 2.10 1.79 3ewdA1 SER 25 H -0.04 0.08 0.17 -0.55 8.46 8.13 3ewdA1 SER 25 HA 0.01 0.21 0.67 -0.75 4.49 4.62 3ewdA1 SER 25 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 3ewdA1 SER 25 HB3 -0.01 0.15 0.16 -0.04 3.93 4.19 3ewdA1 LYS 26 H 0.05 0.19 0.16 -0.55 8.42 8.27 3ewdA1 LYS 26 HA 0.12 0.14 0.48 -0.75 4.32 4.31 3ewdA1 LYS 26 HB2 0.13 0.09 0.15 -0.04 1.87 2.19 3ewdA1 LYS 26 HB3 0.09 -0.04 0.16 -0.04 1.79 1.95 3ewdA1 LYS 26 HG2 0.26 -0.02 -0.19 -0.04 1.46 1.48 3ewdA1 LYS 26 HG3 0.41 0.01 0.04 -0.04 1.46 1.88 3ewdA1 LYS 26 HD2 0.15 0.04 0.03 -0.04 1.69 1.86 3ewdA1 LYS 26 HD3 0.09 0.00 -0.00 -0.04 1.68 1.73 3ewdA1 LYS 26 HE2 0.15 -0.00 -0.02 -0.04 2.99 3.08 3ewdA1 LYS 26 HE3 0.46 -0.02 -0.01 -0.04 2.99 3.38 3ewdA1 LYS 27 H 0.03 0.11 -0.06 -0.55 8.42 7.95 3ewdA1 LYS 27 HA 0.03 0.09 0.43 -0.75 4.32 4.13 3ewdA1 LYS 27 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 3ewdA1 LYS 27 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.79 3ewdA1 LYS 27 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 3ewdA1 LYS 27 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 3ewdA1 LYS 27 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3ewdA1 LYS 27 HD3 -0.03 0.04 0.00 -0.04 1.68 1.66 3ewdA1 LYS 27 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 3ewdA1 LYS 27 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 3ewdA1 GLU 28 H -0.04 0.02 -0.33 -0.55 8.60 7.70 3ewdA1 GLU 28 HA -0.10 0.11 0.48 -0.75 4.29 4.02 3ewdA1 GLU 28 HB2 -0.10 -0.00 0.08 -0.04 2.09 2.03 3ewdA1 GLU 28 HB3 -0.12 0.07 0.03 -0.04 1.99 1.92 3ewdA1 GLU 28 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 3ewdA1 GLU 28 HG3 -0.05 -0.12 0.04 -0.04 2.34 2.18 3ewdA1 ARG 29 H -0.18 0.52 -0.21 -0.55 8.46 8.04 3ewdA1 ARG 29 HA -0.74 0.06 0.55 -0.75 4.34 3.46 3ewdA1 ARG 29 HB2 -0.30 0.07 0.11 -0.04 1.90 1.73 3ewdA1 ARG 29 HB3 -1.27 -0.06 -0.00 -0.04 1.80 0.43 3ewdA1 ARG 29 HG2 -0.42 -0.03 0.02 -0.04 1.67 1.20 3ewdA1 ARG 29 HG3 -0.16 0.23 -0.10 -0.04 1.67 1.60 3ewdA1 ARG 29 HD2 -0.28 -0.06 -0.02 -0.04 3.22 2.81 3ewdA1 ARG 29 HD3 0.00 0.12 -0.04 -0.04 3.22 3.26 3ewdA1 TYR 30 H -0.04 0.59 -0.10 -0.55 8.29 8.19 3ewdA1 TYR 30 HA -0.21 -0.02 0.53 -0.75 4.56 4.11 3ewdA1 TYR 30 HB2 -0.06 0.12 0.16 -0.04 3.06 3.24 3ewdA1 TYR 30 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.92 3ewdA1 TYR 30 HD2 0.11 0.16 -0.02 -0.04 7.15 7.36 3ewdA1 TYR 30 HE2 0.17 -0.09 -0.16 -0.04 6.85 6.73 3ewdA1 LYS 31 H -0.14 0.33 -0.33 -0.55 8.42 7.72 3ewdA1 LYS 31 HA -0.08 0.06 0.52 -0.75 4.32 4.07 3ewdA1 LYS 31 HB2 -0.14 0.16 0.14 -0.04 1.87 1.98 3ewdA1 LYS 31 HB3 -0.11 0.00 0.00 -0.04 1.79 1.64 3ewdA1 LYS 31 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 3ewdA1 LYS 31 HG3 -0.06 0.12 0.05 -0.04 1.46 1.53 3ewdA1 LYS 31 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.49 3ewdA1 LYS 31 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 3ewdA1 LYS 31 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.90 3ewdA1 LYS 31 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 3ewdA1 ILE 32 H -0.43 0.29 -0.25 -0.55 8.25 7.30 3ewdA1 ILE 32 HA -0.17 0.09 0.58 -0.75 4.18 3.93 3ewdA1 ILE 32 HB -0.80 0.08 0.17 -0.04 1.89 1.31 3ewdA1 ILE 32 HG12 -0.30 0.14 0.05 -0.04 1.49 1.34 3ewdA1 ILE 32 HG13 -0.30 -0.08 -0.02 -0.04 1.21 0.77 3ewdA1 ILE 32 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 3ewdA1 ILE 32 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.67 3ewdA1 TRP 33 H -0.53 0.50 -0.02 -0.55 7.97 7.38 3ewdA1 TRP 33 HA -0.25 -0.01 0.26 -0.75 4.62 3.87 3ewdA1 TRP 33 HB2 -0.19 0.04 0.14 -0.04 3.23 3.17 3ewdA1 TRP 33 HB3 -0.27 -0.09 0.07 -0.04 3.23 2.89 3ewdA1 TRP 33 HD1 -1.06 -0.05 -0.02 -0.04 7.22 6.03 3ewdA1 TRP 33 HE1 -0.48 -0.07 -0.09 -0.04 10.20 9.52 3ewdA1 TRP 33 HE3 -0.13 0.04 -0.19 -0.04 7.59 7.28 3ewdA1 TRP 33 HZ2 -0.26 -0.01 -0.04 -0.04 7.44 7.09 3ewdA1 TRP 33 HZ3 0.09 -0.04 -0.11 -0.04 7.13 7.03 3ewdA1 TRP 33 HH2 -0.69 0.00 -0.06 -0.04 7.19 6.40 3ewdA1 LYS 34 H 0.03 0.47 -0.20 -0.55 8.42 8.17 3ewdA1 LYS 34 HA -0.01 0.27 0.47 -0.75 4.32 4.29 3ewdA1 LYS 34 HB2 -0.00 -0.09 0.14 -0.04 1.87 1.88 3ewdA1 LYS 34 HB3 -0.08 0.10 0.11 -0.04 1.79 1.87 3ewdA1 LYS 34 HG2 -0.18 -0.04 -0.19 -0.04 1.46 1.01 3ewdA1 LYS 34 HG3 -0.12 0.05 -0.17 -0.04 1.46 1.19 3ewdA1 LYS 34 HD2 -0.06 -0.09 0.04 -0.04 1.69 1.54 3ewdA1 LYS 34 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.48 3ewdA1 LYS 34 HE2 -0.20 0.03 0.00 -0.04 2.99 2.79 3ewdA1 LYS 34 HE3 -0.12 0.01 0.08 -0.04 2.99 2.91 3ewdA1 ARG 35 H -0.08 0.21 -0.46 -0.55 8.46 7.58 3ewdA1 ARG 35 HA -0.24 0.08 0.39 -0.75 4.34 3.82 3ewdA1 ARG 35 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 3ewdA1 ARG 35 HB3 -0.09 0.02 0.16 -0.04 1.80 1.85 3ewdA1 ARG 35 HG2 -0.22 -0.11 -0.09 -0.04 1.67 1.21 3ewdA1 ARG 35 HG3 -0.14 0.23 0.08 -0.04 1.67 1.80 3ewdA1 ARG 35 HD2 -0.12 -0.12 -0.00 -0.04 3.22 2.94 3ewdA1 ARG 35 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.96 3ewdA1 ILE 36 H -0.00 0.37 -0.32 -0.55 8.25 7.75 3ewdA1 ILE 36 HA 0.03 0.03 0.75 -0.75 4.18 4.24 3ewdA1 ILE 36 HB -0.23 0.13 0.11 -0.04 1.89 1.86 3ewdA1 ILE 36 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 3ewdA1 ILE 36 HG13 0.06 0.23 0.04 -0.04 1.21 1.51 3ewdA1 ILE 36 HG23 -0.14 -0.04 -0.25 -0.04 0.93 0.46 3ewdA1 ILE 36 HD13 -0.06 -0.06 -0.04 -0.04 0.88 0.67 3ewdA1 PRO 37 HA -0.54 0.22 0.55 -0.51 4.44 4.15 3ewdA1 PRO 37 HB2 -0.68 -0.05 0.07 -0.04 2.28 1.58 3ewdA1 PRO 37 HB3 -1.04 0.06 0.10 -0.04 2.02 1.09 3ewdA1 PRO 37 HG2 -0.48 -0.09 0.14 -0.04 2.03 1.57 3ewdA1 PRO 37 HG3 -0.50 0.18 0.13 -0.04 2.03 1.79 3ewdA1 PRO 37 HD2 -0.07 -0.07 0.20 -0.04 3.68 3.69 3ewdA1 PRO 37 HD3 -0.00 0.26 0.31 -0.04 3.65 4.17 3ewdA1 LYS 38 H -0.11 0.67 0.40 -0.55 8.42 8.83 3ewdA1 LYS 38 HA -0.01 0.04 0.39 -0.75 4.32 3.99 3ewdA1 LYS 38 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 3ewdA1 LYS 38 HB3 -0.01 -0.13 -0.11 -0.04 1.79 1.49 3ewdA1 LYS 38 HG2 -0.26 -0.12 -0.10 -0.04 1.46 0.93 3ewdA1 LYS 38 HG3 -0.21 0.26 -0.18 -0.04 1.46 1.29 3ewdA1 LYS 38 HD2 -0.01 -0.25 -0.16 -0.04 1.69 1.23 3ewdA1 LYS 38 HD3 -0.42 -0.07 -0.11 -0.04 1.68 1.03 3ewdA1 LYS 38 HE2 -0.04 -0.07 -0.45 -0.04 2.99 2.40 3ewdA1 LYS 38 HE3 -0.03 -0.23 -0.17 -0.04 2.99 2.52 3ewdA1 CYS 39 H 0.03 0.19 0.22 -0.55 8.50 8.39 3ewdA1 CYS 39 HA -0.03 0.22 0.97 -0.75 4.58 4.99 3ewdA1 CYS 39 HB2 -0.04 -0.01 0.21 -0.04 2.97 3.09 3ewdA1 CYS 39 HB3 -0.05 0.01 -0.09 -0.04 2.97 2.80 3ewdA1 GLU 40 H -0.07 0.70 0.26 -0.55 8.60 8.95 3ewdA1 GLU 40 HA -0.05 0.22 0.86 -0.75 4.29 4.57 3ewdA1 GLU 40 HB2 -0.05 0.04 -0.06 -0.04 2.09 1.98 3ewdA1 GLU 40 HB3 -0.12 0.04 0.10 -0.04 1.99 1.97 3ewdA1 GLU 40 HG2 -0.09 -0.07 -0.25 -0.04 2.34 1.89 3ewdA1 GLU 40 HG3 -0.06 0.04 0.14 -0.04 2.34 2.42 3ewdA1 LEU 41 H -0.06 0.12 0.10 -0.55 8.37 7.98 3ewdA1 LEU 41 HA -0.11 0.19 0.71 -0.75 4.35 4.39 3ewdA1 LEU 41 HB2 -0.08 -0.06 -0.07 -0.04 1.64 1.39 3ewdA1 LEU 41 HB3 -0.16 0.04 -0.05 -0.04 1.64 1.43 3ewdA1 LEU 41 HG -0.07 0.01 -0.31 -0.04 1.64 1.22 3ewdA1 LEU 41 HD13 -0.12 0.04 -0.17 -0.04 0.93 0.63 3ewdA1 LEU 41 HD23 -0.14 0.06 -0.30 -0.04 0.89 0.47 3ewdA1 HIS 42 H -0.02 -0.01 -0.12 -0.55 8.41 7.71 3ewdA1 HIS 42 HA -0.12 0.23 0.74 -0.75 4.63 4.72 3ewdA1 HIS 42 HB2 -0.17 0.08 -0.29 -0.04 3.26 2.84 3ewdA1 HIS 42 HB3 -0.15 -0.07 -0.01 -0.04 3.20 2.93 3ewdA1 HIS 42 HD2 0.03 -0.08 -0.34 -0.04 6.97 6.54 3ewdA1 HIS 42 HE1 -1.17 -0.05 -0.11 -0.04 7.75 6.37 3ewdA1 CYS 43 H -0.07 0.46 -0.00 -0.55 8.50 8.35 3ewdA1 CYS 43 HA 0.19 0.11 0.69 -0.75 4.58 4.81 3ewdA1 CYS 43 HB2 -0.01 -0.10 -0.20 -0.04 2.97 2.62 3ewdA1 CYS 43 HB3 -0.09 0.11 -0.03 -0.04 2.97 2.91 3ewdA1 HIS 44 H 0.37 0.72 0.18 -0.55 8.41 9.14 3ewdA1 HIS 44 HA 0.16 0.26 0.71 -0.75 4.63 5.01 3ewdA1 HIS 44 HB2 0.09 0.03 0.16 -0.04 3.26 3.50 3ewdA1 HIS 44 HB3 0.10 -0.08 -0.01 -0.04 3.20 3.17 3ewdA1 HIS 44 HD2 0.22 0.12 -0.08 -0.04 6.97 7.18 3ewdA1 HIS 44 HE1 -0.03 -0.04 -0.14 -0.04 7.75 7.50 3ewdA1 LEU 45 H 0.23 0.59 0.35 -0.55 8.37 9.00 3ewdA1 LEU 45 HA -0.18 0.07 0.38 -0.75 4.35 3.87 3ewdA1 LEU 45 HB2 -0.49 0.03 0.07 -0.04 1.64 1.22 3ewdA1 LEU 45 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 3ewdA1 LEU 45 HG -0.25 -0.02 -0.22 -0.04 1.64 1.12 3ewdA1 LEU 45 HD13 -0.85 0.01 0.05 -0.04 0.93 0.09 3ewdA1 LEU 45 HD23 -0.41 0.01 -0.06 -0.04 0.89 0.39 3ewdA1 ASP 46 H 0.18 0.10 -0.15 -0.55 8.40 7.98 3ewdA1 ASP 46 HA 0.18 0.18 0.34 -0.75 4.63 4.57 3ewdA1 ASP 46 HB2 0.27 0.08 0.08 -0.04 2.71 3.10 3ewdA1 ASP 46 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 3ewdA1 LEU 47 H 0.17 0.44 -0.66 -0.55 8.37 7.77 3ewdA1 LEU 47 HA 0.24 0.22 0.47 -0.75 4.35 4.53 3ewdA1 LEU 47 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 3ewdA1 LEU 47 HB3 -0.14 -0.13 0.17 -0.04 1.64 1.49 3ewdA1 LEU 47 HG 0.10 -0.10 -0.40 -0.04 1.64 1.21 3ewdA1 LEU 47 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 3ewdA1 LEU 47 HD23 0.17 0.10 0.03 -0.04 0.89 1.15 3ewdA1 CYS 48 H 0.10 0.53 -0.20 -0.55 8.50 8.38 3ewdA1 CYS 48 HA -0.16 -0.08 0.83 -0.75 4.58 4.42 3ewdA1 CYS 48 HB2 0.13 0.10 -0.14 -0.04 2.97 3.02 3ewdA1 CYS 48 HB3 -0.00 0.15 0.24 -0.04 2.97 3.32 3ewdA1 PHE 49 H -0.51 0.26 0.03 -0.55 8.34 7.57 3ewdA1 PHE 49 HA 0.30 0.13 0.42 -0.75 4.62 4.72 3ewdA1 PHE 49 HB2 0.13 -0.04 0.03 -0.04 3.15 3.23 3ewdA1 PHE 49 HB3 -0.16 0.16 -0.05 -0.04 3.06 2.98 3ewdA1 PHE 49 HD2 0.15 0.10 -0.46 -0.04 7.28 7.03 3ewdA1 PHE 49 HE2 -0.09 0.11 -0.18 -0.04 7.38 7.17 3ewdA1 PHE 49 HZ -0.27 0.06 -0.21 -0.04 7.32 6.86 3ewdA1 SER 50 H 0.58 0.12 0.09 -0.55 8.46 8.70 3ewdA1 SER 50 HA 0.23 0.26 0.81 -0.75 4.49 5.04 3ewdA1 SER 50 HB2 0.22 -0.00 0.12 -0.04 3.95 4.24 3ewdA1 SER 50 HB3 0.34 0.14 0.08 -0.04 3.93 4.44 3ewdA1 ALA 51 H 0.20 0.24 0.14 -0.55 8.40 8.43 3ewdA1 ALA 51 HA 0.28 0.14 0.48 -0.75 4.34 4.48 3ewdA1 ALA 51 HB3 0.14 0.03 0.08 -0.04 1.41 1.63 3ewdA1 ASP 52 H 0.17 0.12 -0.14 -0.55 8.40 7.99 3ewdA1 ASP 52 HA 0.08 0.09 0.36 -0.75 4.63 4.41 3ewdA1 ASP 52 HB2 0.14 -0.06 0.05 -0.04 2.71 2.80 3ewdA1 ASP 52 HB3 0.07 0.08 -0.06 -0.04 2.70 2.75 3ewdA1 PHE 53 H 0.26 0.04 -0.31 -0.55 8.34 7.77 3ewdA1 PHE 53 HA -0.11 0.07 0.29 -0.75 4.62 4.11 3ewdA1 PHE 53 HB2 -0.35 -0.06 0.09 -0.04 3.15 2.79 3ewdA1 PHE 53 HB3 0.03 0.08 0.09 -0.04 3.06 3.22 3ewdA1 PHE 53 HD2 -0.31 0.01 -0.16 -0.04 7.28 6.78 3ewdA1 PHE 53 HE2 -0.08 0.02 -0.15 -0.04 7.38 7.14 3ewdA1 PHE 53 HZ -0.01 0.08 -0.07 -0.04 7.32 7.27 3ewdA1 PHE 54 H 0.34 0.43 -0.23 -0.55 8.34 8.32 3ewdA1 PHE 54 HA -0.33 0.04 0.16 -0.75 4.62 3.74 3ewdA1 PHE 54 HB2 -0.12 0.02 -0.01 -0.04 3.15 3.00 3ewdA1 PHE 54 HB3 0.04 0.03 0.08 -0.04 3.06 3.17 3ewdA1 PHE 54 HD2 -0.52 -0.03 -0.16 -0.04 7.28 6.53 3ewdA1 PHE 54 HE2 -0.25 0.05 -0.10 -0.04 7.38 7.04 3ewdA1 PHE 54 HZ -1.03 0.06 -0.07 -0.04 7.32 6.23 3ewdA1 VAL 55 H 0.12 0.65 -0.06 -0.55 8.24 8.40 3ewdA1 VAL 55 HA -0.11 0.01 0.41 -0.75 4.13 3.68 3ewdA1 VAL 55 HB 0.03 0.07 0.13 -0.04 2.12 2.31 3ewdA1 VAL 55 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3ewdA1 VAL 55 HG23 0.14 0.00 0.04 -0.04 0.95 1.09 3ewdA1 SER 56 H -0.15 0.61 -0.08 -0.55 8.46 8.30 3ewdA1 SER 56 HA -0.19 -0.01 0.44 -0.75 4.49 3.97 3ewdA1 SER 56 HB2 -0.40 0.06 -0.02 -0.04 3.95 3.55 3ewdA1 SER 56 HB3 -0.24 -0.04 0.04 -0.04 3.93 3.65 3ewdA1 CYS 57 H -0.47 0.54 -0.22 -0.55 8.50 7.80 3ewdA1 CYS 57 HA -0.41 -0.03 0.36 -0.75 4.58 3.75 3ewdA1 CYS 57 HB2 -0.63 0.25 0.19 -0.04 2.97 2.74 3ewdA1 CYS 57 HB3 -0.33 -0.02 0.01 -0.04 2.97 2.59 3ewdA1 ILE 58 H -0.46 0.40 -0.25 -0.55 8.25 7.39 3ewdA1 ILE 58 HA -0.23 0.06 0.23 -0.75 4.18 3.49 3ewdA1 ILE 58 HB -0.25 0.11 0.14 -0.04 1.89 1.86 3ewdA1 ILE 58 HG12 -1.13 0.13 -0.01 -0.04 1.49 0.45 3ewdA1 ILE 58 HG13 -0.50 -0.06 -0.09 -0.04 1.21 0.51 3ewdA1 ILE 58 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 3ewdA1 ILE 58 HD13 -0.60 0.01 -0.10 -0.04 0.88 0.14 3ewdA1 ARG 59 H -0.21 0.54 -0.10 -0.55 8.46 8.14 3ewdA1 ARG 59 HA -0.11 -0.02 0.49 -0.75 4.34 3.96 3ewdA1 ARG 59 HB2 -0.16 0.07 0.15 -0.04 1.90 1.91 3ewdA1 ARG 59 HB3 -0.11 -0.02 0.04 -0.04 1.80 1.67 3ewdA1 ARG 59 HG2 -0.11 0.26 0.04 -0.04 1.67 1.82 3ewdA1 ARG 59 HG3 -0.08 -0.07 -0.04 -0.04 1.67 1.44 3ewdA1 ARG 59 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 3ewdA1 ARG 59 HD3 -0.05 -0.06 -0.13 -0.04 3.22 2.93 3ewdA1 LYS 60 H -0.33 0.75 -0.05 -0.55 8.42 8.23 3ewdA1 LYS 60 HA -0.35 -0.03 0.31 -0.75 4.32 3.49 3ewdA1 LYS 60 HB2 -0.48 0.01 0.10 -0.04 1.87 1.45 3ewdA1 LYS 60 HB3 -0.97 0.15 0.14 -0.04 1.79 1.08 3ewdA1 LYS 60 HG2 -1.23 0.01 -0.13 -0.04 1.46 0.07 3ewdA1 LYS 60 HG3 -0.48 -0.03 0.06 -0.04 1.46 0.97 3ewdA1 LYS 60 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.26 3ewdA1 LYS 60 HD3 -0.52 0.00 -0.02 -0.04 1.68 1.10 3ewdA1 LYS 60 HE2 -0.31 -0.02 -0.03 -0.04 2.99 2.59 3ewdA1 LYS 60 HE3 -0.29 0.02 -0.03 -0.04 2.99 2.66 3ewdA1 TYR 61 H -0.30 0.34 -0.44 -0.55 8.29 7.35 3ewdA1 TYR 61 HA -0.25 0.16 0.87 -0.75 4.56 4.60 3ewdA1 TYR 61 HB2 -0.22 0.04 0.04 -0.04 3.06 2.88 3ewdA1 TYR 61 HB3 -0.29 -0.01 0.14 -0.04 2.98 2.78 3ewdA1 TYR 61 HD2 -0.63 0.12 0.01 -0.04 7.15 6.60 3ewdA1 TYR 61 HE2 -0.33 -0.04 0.01 -0.04 6.85 6.45 3ewdA1 ASN 62 H -0.11 0.67 -0.37 -0.55 8.53 8.17 3ewdA1 ASN 62 HA -0.04 -0.06 0.35 -0.75 4.76 4.26 3ewdA1 ASN 62 HB2 -0.01 0.09 -0.09 -0.04 2.88 2.83 3ewdA1 ASN 62 HB3 -0.02 -0.08 0.17 -0.04 2.79 2.82 3ewdA1 ASN 62 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.91 3ewdA1 ASN 62 HD22 -0.04 -0.06 0.05 -0.04 7.74 7.64 3ewdA1 LEU 63 H -0.01 0.67 -0.03 -0.55 8.37 8.45 3ewdA1 LEU 63 HA 0.05 0.19 0.49 -0.75 4.35 4.33 3ewdA1 LEU 63 HB2 0.01 -0.06 0.06 -0.04 1.64 1.62 3ewdA1 LEU 63 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.67 3ewdA1 LEU 63 HG 0.07 0.14 -0.17 -0.04 1.64 1.64 3ewdA1 LEU 63 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.72 3ewdA1 LEU 63 HD23 0.11 -0.00 0.02 -0.04 0.89 0.97 3ewdA1 GLN 64 H 0.02 0.07 -0.22 -0.55 8.47 7.79 3ewdA1 GLN 64 HA 0.03 0.25 0.81 -0.75 4.36 4.68 3ewdA1 GLN 64 HB2 0.10 -0.02 0.05 -0.04 2.15 2.23 3ewdA1 GLN 64 HB3 0.05 -0.10 0.10 -0.04 2.02 2.02 3ewdA1 GLN 64 HG2 0.24 -0.02 -0.60 -0.04 2.40 1.98 3ewdA1 GLN 64 HG3 0.36 -0.05 -0.10 -0.04 2.39 2.55 3ewdA1 GLN 64 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.84 3ewdA1 GLN 64 HE22 0.29 -0.02 -0.06 -0.04 7.69 7.85 3ewdA1 PRO 65 HA -0.01 0.08 0.17 -0.51 4.44 4.17 3ewdA1 PRO 65 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 3ewdA1 PRO 65 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3ewdA1 PRO 65 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 3ewdA1 PRO 65 HG3 -0.00 0.10 0.00 -0.04 2.03 2.08 3ewdA1 PRO 65 HD2 0.00 0.15 -0.03 -0.04 3.68 3.76 3ewdA1 PRO 65 HD3 0.01 0.30 -0.21 -0.04 3.65 3.70 3ewdA1 ASN 66 H -0.01 0.06 -0.49 -0.55 8.53 7.54 3ewdA1 ASN 66 HA -0.01 0.20 0.78 -0.75 4.76 4.98 3ewdA1 ASN 66 HB2 -0.03 0.00 -0.02 -0.04 2.88 2.79 3ewdA1 ASN 66 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.79 3ewdA1 ASN 66 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 3ewdA1 ASN 66 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 3ewdA1 LEU 67 H 0.00 0.49 -0.19 -0.55 8.37 8.13 3ewdA1 LEU 67 HA 0.01 0.09 0.82 -0.75 4.35 4.51 3ewdA1 LEU 67 HB2 0.05 0.06 0.00 -0.04 1.64 1.71 3ewdA1 LEU 67 HB3 0.05 -0.11 -0.11 -0.04 1.64 1.43 3ewdA1 LEU 67 HG -0.03 -0.08 -0.13 -0.04 1.64 1.36 3ewdA1 LEU 67 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.72 3ewdA1 LEU 67 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.62 3ewdA1 SER 68 H 0.02 0.10 0.14 -0.55 8.46 8.17 3ewdA1 SER 68 HA 0.02 0.19 0.54 -0.75 4.49 4.49 3ewdA1 SER 68 HB2 0.03 -0.04 0.15 -0.04 3.95 4.04 3ewdA1 SER 68 HB3 0.02 0.15 0.13 -0.04 3.93 4.19 3ewdA1 ASP 69 H 0.03 0.20 0.14 -0.55 8.40 8.22 3ewdA1 ASP 69 HA 0.07 0.14 0.43 -0.75 4.63 4.51 3ewdA1 ASP 69 HB2 0.05 -0.02 0.13 -0.04 2.71 2.82 3ewdA1 ASP 69 HB3 0.07 0.01 0.03 -0.04 2.70 2.77 3ewdA1 GLU 70 H 0.05 0.10 -0.18 -0.55 8.60 8.03 3ewdA1 GLU 70 HA 0.08 0.07 0.21 -0.75 4.29 3.90 3ewdA1 GLU 70 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 3ewdA1 GLU 70 HB3 0.05 0.08 -0.10 -0.04 1.99 1.98 3ewdA1 GLU 70 HG2 0.06 0.00 0.01 -0.04 2.34 2.37 3ewdA1 GLU 70 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 3ewdA1 GLU 71 H 0.06 0.06 -0.31 -0.55 8.60 7.87 3ewdA1 GLU 71 HA 0.07 0.09 0.48 -0.75 4.29 4.18 3ewdA1 GLU 71 HB2 0.04 -0.06 0.10 -0.04 2.09 2.14 3ewdA1 GLU 71 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 3ewdA1 GLU 71 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 3ewdA1 GLU 71 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 3ewdA1 VAL 72 H 0.13 0.47 -0.28 -0.55 8.24 8.01 3ewdA1 VAL 72 HA 0.29 0.07 0.46 -0.75 4.13 4.19 3ewdA1 VAL 72 HB 0.19 0.11 0.18 -0.04 2.12 2.57 3ewdA1 VAL 72 HG13 0.41 -0.01 -0.19 -0.04 0.97 1.14 3ewdA1 VAL 72 HG23 0.13 0.05 -0.09 -0.04 0.95 1.01 3ewdA1 LEU 73 H 0.20 0.50 0.01 -0.55 8.37 8.54 3ewdA1 LEU 73 HA 0.20 0.00 0.54 -0.75 4.35 4.33 3ewdA1 LEU 73 HB2 0.12 0.14 0.09 -0.04 1.64 1.95 3ewdA1 LEU 73 HB3 0.12 -0.04 -0.00 -0.04 1.64 1.67 3ewdA1 LEU 73 HG 0.17 0.16 0.05 -0.04 1.64 1.98 3ewdA1 LEU 73 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 3ewdA1 LEU 73 HD23 0.25 -0.01 0.00 -0.04 0.89 1.09 3ewdA1 ASP 74 H 0.12 0.43 -0.27 -0.55 8.40 8.14 3ewdA1 ASP 74 HA 0.07 -0.00 0.34 -0.75 4.63 4.28 3ewdA1 ASP 74 HB2 0.09 0.01 0.14 -0.04 2.71 2.91 3ewdA1 ASP 74 HB3 0.06 0.00 -0.04 -0.04 2.70 2.68 3ewdA1 TYR 75 H 0.20 0.48 -0.18 -0.55 8.29 8.25 3ewdA1 TYR 75 HA -0.03 0.00 0.35 -0.75 4.56 4.13 3ewdA1 TYR 75 HB2 -0.07 -0.06 0.10 -0.04 3.06 3.00 3ewdA1 TYR 75 HB3 -0.10 0.02 0.17 -0.04 2.98 3.03 3ewdA1 TYR 75 HD2 -0.49 -0.01 -0.01 -0.04 7.15 6.59 3ewdA1 TYR 75 HE2 -0.33 -0.01 -0.03 -0.04 6.85 6.44 3ewdA1 TYR 76 H 0.20 0.50 -0.14 -0.55 8.29 8.30 3ewdA1 TYR 76 HA -0.34 0.10 0.57 -0.75 4.56 4.14 3ewdA1 TYR 76 HB2 0.13 0.09 0.07 -0.04 3.06 3.31 3ewdA1 TYR 76 HB3 -0.08 -0.09 -0.09 -0.04 2.98 2.67 3ewdA1 TYR 76 HD2 0.19 -0.01 -0.18 -0.04 7.15 7.11 3ewdA1 TYR 76 HE2 0.15 0.09 -0.11 -0.04 6.85 6.94 3ewdA1 LEU 77 H 0.08 0.46 -0.00 -0.55 8.37 8.36 3ewdA1 LEU 77 HA 0.02 0.10 0.64 -0.75 4.35 4.35 3ewdA1 LEU 77 HB2 0.05 0.05 0.13 -0.04 1.64 1.83 3ewdA1 LEU 77 HB3 0.02 -0.00 0.25 -0.04 1.64 1.86 3ewdA1 LEU 77 HG -0.17 -0.00 0.04 -0.04 1.64 1.46 3ewdA1 LEU 77 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 3ewdA1 LEU 77 HD23 -0.62 0.01 -0.21 -0.04 0.89 0.03 3ewdA1 PHE 78 H 0.23 0.64 0.28 -0.55 8.34 8.94 3ewdA1 PHE 78 HA 0.10 0.26 0.80 -0.75 4.62 5.03 3ewdA1 PHE 78 HB2 0.18 -0.05 -0.11 -0.04 3.15 3.13 3ewdA1 PHE 78 HB3 0.43 -0.05 -0.02 -0.04 3.06 3.37 3ewdA1 PHE 78 HD2 0.16 0.08 -0.17 -0.04 7.28 7.30 3ewdA1 PHE 78 HE2 0.10 0.06 -0.22 -0.04 7.38 7.27 3ewdA1 PHE 78 HZ 0.13 -0.18 -0.09 -0.04 7.32 7.13 3ewdA1 ALA 79 H 0.13 0.17 -0.05 -0.55 8.40 8.11 3ewdA1 ALA 79 HA 0.21 0.10 0.26 -0.75 4.34 4.16 3ewdA1 ALA 79 HB3 0.10 0.00 -0.03 -0.04 1.41 1.45 3ewdA1 LYS 80 H -0.00 0.10 -0.31 -0.55 8.42 7.66 3ewdA1 LYS 80 HA 0.01 0.13 0.76 -0.75 4.32 4.47 3ewdA1 LYS 80 HB2 -0.05 0.08 -0.01 -0.04 1.87 1.85 3ewdA1 LYS 80 HB3 -0.03 0.00 0.12 -0.04 1.79 1.85 3ewdA1 LYS 80 HG2 0.02 0.02 -0.06 -0.04 1.46 1.39 3ewdA1 LYS 80 HG3 0.02 -0.09 -0.13 -0.04 1.46 1.22 3ewdA1 LYS 80 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 3ewdA1 LYS 80 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 3ewdA1 LYS 80 HE2 0.01 0.07 -0.04 -0.04 2.99 2.99 3ewdA1 LYS 80 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3ewdA1 GLY 81 H -0.05 0.36 -0.33 -0.55 8.43 7.86 3ewdA1 GLY 81 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.85 3ewdA1 GLY 81 HA3 -0.07 0.14 0.57 -0.51 4.01 4.15 3ewdA1 GLY 82 H -0.01 0.68 0.29 -0.55 8.43 8.84 3ewdA1 GLY 82 HA2 -0.23 0.20 0.63 -0.51 4.01 4.10 3ewdA1 GLY 82 HA3 -0.46 -0.10 0.35 -0.51 4.01 3.28 3ewdA1 LYS 83 H 0.11 0.10 0.15 -0.55 8.42 8.23 3ewdA1 LYS 83 HA 0.05 0.16 0.27 -0.75 4.32 4.05 3ewdA1 LYS 83 HB2 0.12 -0.14 0.09 -0.04 1.87 1.90 3ewdA1 LYS 83 HB3 0.07 0.01 0.01 -0.04 1.79 1.84 3ewdA1 LYS 83 HG2 0.03 0.07 0.02 -0.04 1.46 1.55 3ewdA1 LYS 83 HG3 0.04 0.01 0.10 -0.04 1.46 1.57 3ewdA1 LYS 83 HD2 0.04 0.06 0.01 -0.04 1.69 1.75 3ewdA1 LYS 83 HD3 0.07 -0.03 0.02 -0.04 1.68 1.69 3ewdA1 LYS 83 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 3ewdA1 LYS 83 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.93 3ewdA1 SER 84 H 0.27 0.17 -0.01 -0.55 8.46 8.35 3ewdA1 SER 84 HA 0.08 0.46 0.58 -0.75 4.49 4.86 3ewdA1 SER 84 HB2 0.07 -0.16 0.16 -0.04 3.95 3.98 3ewdA1 SER 84 HB3 0.07 0.44 -0.25 -0.04 3.93 4.14 3ewdA1 LEU 85 H 0.03 0.22 0.18 -0.55 8.37 8.26 3ewdA1 LEU 85 HA -0.03 0.13 0.47 -0.75 4.35 4.17 3ewdA1 LEU 85 HB2 -0.08 0.08 0.09 -0.04 1.64 1.69 3ewdA1 LEU 85 HB3 0.01 -0.05 0.16 -0.04 1.64 1.71 3ewdA1 LEU 85 HG -0.02 -0.02 -0.28 -0.04 1.64 1.27 3ewdA1 LEU 85 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 3ewdA1 LEU 85 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 3ewdA1 GLY 86 H 0.09 0.13 -0.06 -0.55 8.43 8.04 3ewdA1 GLY 86 HA2 0.14 0.04 0.42 -0.51 4.01 4.10 3ewdA1 GLY 86 HA3 0.16 0.12 0.23 -0.51 4.01 4.02 3ewdA1 GLU 87 H 0.15 0.09 -0.31 -0.55 8.60 7.98 3ewdA1 GLU 87 HA 0.13 0.11 0.50 -0.75 4.29 4.27 3ewdA1 GLU 87 HB2 0.17 -0.01 0.08 -0.04 2.09 2.29 3ewdA1 GLU 87 HB3 0.36 0.02 0.07 -0.04 1.99 2.40 3ewdA1 GLU 87 HG2 0.33 0.04 -0.11 -0.04 2.34 2.57 3ewdA1 GLU 87 HG3 0.15 0.04 0.06 -0.04 2.34 2.54 3ewdA1 PHE 88 H 0.16 0.38 -0.18 -0.55 8.34 8.15 3ewdA1 PHE 88 HA -0.52 0.11 0.46 -0.75 4.62 3.92 3ewdA1 PHE 88 HB2 -0.62 0.05 0.08 -0.04 3.15 2.62 3ewdA1 PHE 88 HB3 -0.25 0.05 0.21 -0.04 3.06 3.03 3ewdA1 PHE 88 HD2 -0.73 0.03 -0.16 -0.04 7.28 6.39 3ewdA1 PHE 88 HE2 -0.32 -0.03 -0.08 -0.04 7.38 6.91 3ewdA1 PHE 88 HZ -0.31 -0.03 -0.06 -0.04 7.32 6.87 3ewdA1 VAL 89 H 0.01 0.63 -0.10 -0.55 8.24 8.23 3ewdA1 VAL 89 HA -0.18 -0.03 0.37 -0.75 4.13 3.54 3ewdA1 VAL 89 HB -0.32 0.17 0.10 -0.04 2.12 2.03 3ewdA1 VAL 89 HG13 -0.15 -0.03 -0.04 -0.04 0.97 0.72 3ewdA1 VAL 89 HG23 -0.35 0.01 -0.12 -0.04 0.95 0.46 3ewdA1 GLU 90 H -0.00 0.30 -0.34 -0.55 8.60 8.02 3ewdA1 GLU 90 HA 0.04 0.00 0.46 -0.75 4.29 4.04 3ewdA1 GLU 90 HB2 0.07 0.13 0.19 -0.04 2.09 2.44 3ewdA1 GLU 90 HB3 0.06 0.02 0.03 -0.04 1.99 2.05 3ewdA1 GLU 90 HG2 0.11 0.11 0.07 -0.04 2.34 2.59 3ewdA1 GLU 90 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 3ewdA1 LYS 91 H -0.07 0.49 -0.05 -0.55 8.42 8.24 3ewdA1 LYS 91 HA -0.06 0.09 0.68 -0.75 4.32 4.28 3ewdA1 LYS 91 HB2 -0.15 -0.06 0.06 -0.04 1.87 1.68 3ewdA1 LYS 91 HB3 -0.02 0.32 0.11 -0.04 1.79 2.16 3ewdA1 LYS 91 HG2 0.05 -0.06 0.02 -0.04 1.46 1.42 3ewdA1 LYS 91 HG3 0.23 0.10 0.05 -0.04 1.46 1.80 3ewdA1 LYS 91 HD2 0.17 -0.10 -0.04 -0.04 1.69 1.67 3ewdA1 LYS 91 HD3 0.65 -0.09 -0.14 -0.04 1.68 2.06 3ewdA1 LYS 91 HE2 0.06 0.10 -0.47 -0.04 2.99 2.64 3ewdA1 LYS 91 HE3 -0.08 0.03 0.03 -0.04 2.99 2.92 3ewdA1 ALA 92 H -0.32 0.46 -0.18 -0.55 8.40 7.82 3ewdA1 ALA 92 HA -0.15 0.03 0.47 -0.75 4.34 3.94 3ewdA1 ALA 92 HB3 -0.35 0.01 0.06 -0.04 1.41 1.09 3ewdA1 ILE 93 H 0.11 0.39 -0.22 -0.55 8.25 7.98 3ewdA1 ILE 93 HA 0.46 -0.03 0.38 -0.75 4.18 4.24 3ewdA1 ILE 93 HB 0.11 0.25 0.18 -0.04 1.89 2.39 3ewdA1 ILE 93 HG12 0.07 -0.07 0.03 -0.04 1.49 1.49 3ewdA1 ILE 93 HG13 0.23 0.09 0.10 -0.04 1.21 1.58 3ewdA1 ILE 93 HG23 0.19 -0.01 -0.08 -0.04 0.93 0.98 3ewdA1 ILE 93 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.85 3ewdA1 LYS 94 H 0.08 0.27 -0.33 -0.55 8.42 7.89 3ewdA1 LYS 94 HA 0.15 0.04 0.42 -0.75 4.32 4.18 3ewdA1 LYS 94 HB2 -0.03 0.19 0.25 -0.04 1.87 2.24 3ewdA1 LYS 94 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 3ewdA1 LYS 94 HG2 0.05 -0.06 0.03 -0.04 1.46 1.45 3ewdA1 LYS 94 HG3 -0.01 0.10 0.10 -0.04 1.46 1.61 3ewdA1 LYS 94 HD2 -1.03 0.12 0.03 -0.04 1.69 0.77 3ewdA1 LYS 94 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.51 3ewdA1 LYS 94 HE2 -0.13 0.01 -0.02 -0.04 2.99 2.81 3ewdA1 LYS 94 HE3 -0.09 0.01 0.02 -0.04 2.99 2.90 3ewdA1 VAL 95 H 0.13 0.63 -0.01 -0.55 8.24 8.45 3ewdA1 VAL 95 HA 0.05 0.00 0.42 -0.75 4.13 3.84 3ewdA1 VAL 95 HB 0.06 0.09 0.17 -0.04 2.12 2.39 3ewdA1 VAL 95 HG13 0.09 -0.05 -0.09 -0.04 0.97 0.88 3ewdA1 VAL 95 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 3ewdA1 ALA 96 H 0.12 0.41 -0.61 -0.55 8.40 7.78 3ewdA1 ALA 96 HA -0.48 -0.06 0.33 -0.75 4.34 3.37 3ewdA1 ALA 96 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3ewdA1 ASP 97 H 0.00 0.64 -0.58 -0.55 8.40 7.92 3ewdA1 ASP 97 HA -0.00 0.03 0.44 -0.75 4.63 4.34 3ewdA1 ASP 97 HB2 0.01 0.02 0.05 -0.04 2.71 2.76 3ewdA1 ASP 97 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 3ewdA1 ILE 98 H -0.34 0.58 -0.22 -0.55 8.25 7.71 3ewdA1 ILE 98 HA -0.24 0.19 0.49 -0.75 4.18 3.88 3ewdA1 ILE 98 HB -0.26 -0.10 0.06 -0.04 1.89 1.54 3ewdA1 ILE 98 HG12 -0.48 0.31 0.04 -0.04 1.49 1.31 3ewdA1 ILE 98 HG13 -0.71 -0.01 -0.37 -0.04 1.21 0.08 3ewdA1 ILE 98 HG23 -0.63 0.01 -0.08 -0.04 0.93 0.19 3ewdA1 ILE 98 HD13 -0.12 -0.04 -0.11 -0.04 0.88 0.57 3ewdA1 PHE 99 H -0.31 0.39 -0.29 -0.55 8.34 7.57 3ewdA1 PHE 99 HA -0.11 -0.03 0.60 -0.75 4.62 4.33 3ewdA1 PHE 99 HB2 -0.02 0.12 0.22 -0.04 3.15 3.44 3ewdA1 PHE 99 HB3 -0.06 -0.01 0.18 -0.04 3.06 3.13 3ewdA1 PHE 99 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 3ewdA1 PHE 99 HE2 0.24 -0.03 -0.07 -0.04 7.38 7.47 3ewdA1 PHE 99 HZ 0.21 0.22 0.03 -0.04 7.32 7.74 3ewdA1 HIS 100 H -0.32 0.40 -0.01 -0.55 8.41 7.93 3ewdA1 HIS 100 HA -2.03 0.14 0.07 -0.75 4.63 2.06 3ewdA1 HIS 100 HB2 -1.57 0.13 0.01 -0.04 3.26 1.80 3ewdA1 HIS 100 HB3 -1.16 -0.14 0.06 -0.04 3.20 1.92 3ewdA1 HIS 100 HD2 -0.60 0.09 0.02 -0.04 6.97 6.43 3ewdA1 HIS 100 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 3ewdA1 ASP 101 H -0.25 0.14 0.05 -0.55 8.40 7.79 3ewdA1 ASP 101 HA -0.50 0.22 0.57 -0.75 4.63 4.17 3ewdA1 ASP 101 HB2 -0.03 -0.17 0.19 -0.04 2.71 2.66 3ewdA1 ASP 101 HB3 -0.13 0.27 -0.04 -0.04 2.70 2.75 3ewdA1 TYR 102 H -0.02 0.22 0.14 -0.55 8.29 8.09 3ewdA1 TYR 102 HA -0.01 0.15 0.60 -0.75 4.56 4.55 3ewdA1 TYR 102 HB2 -0.00 0.05 0.03 -0.04 3.06 3.10 3ewdA1 TYR 102 HB3 -0.01 0.06 0.06 -0.04 2.98 3.05 3ewdA1 TYR 102 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 3ewdA1 TYR 102 HE2 -0.01 0.07 -0.01 -0.04 6.85 6.86 3ewdA1 GLU 103 H 0.10 0.11 -0.04 -0.55 8.60 8.22 3ewdA1 GLU 103 HA 0.07 0.13 0.52 -0.75 4.29 4.26 3ewdA1 GLU 103 HB2 0.06 0.00 0.04 -0.04 2.09 2.15 3ewdA1 GLU 103 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 3ewdA1 GLU 103 HG2 0.06 0.02 0.03 -0.04 2.34 2.42 3ewdA1 GLU 103 HG3 0.08 -0.06 0.08 -0.04 2.34 2.40 3ewdA1 VAL 104 H 0.08 0.10 -0.20 -0.55 8.24 7.67 3ewdA1 VAL 104 HA 0.08 0.08 0.37 -0.75 4.13 3.91 3ewdA1 VAL 104 HB 0.16 0.01 0.10 -0.04 2.12 2.35 3ewdA1 VAL 104 HG13 0.06 0.07 0.09 -0.04 0.97 1.15 3ewdA1 VAL 104 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 3ewdA1 ILE 105 H 0.07 0.23 -0.24 -0.55 8.25 7.75 3ewdA1 ILE 105 HA 0.10 0.04 0.50 -0.75 4.18 4.07 3ewdA1 ILE 105 HB 0.04 0.07 0.10 -0.04 1.89 2.06 3ewdA1 ILE 105 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.41 3ewdA1 ILE 105 HG13 0.02 0.10 0.09 -0.04 1.21 1.38 3ewdA1 ILE 105 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 3ewdA1 ILE 105 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.63 3ewdA1 GLU 106 H 0.06 0.47 -0.19 -0.55 8.60 8.39 3ewdA1 GLU 106 HA -0.01 0.09 0.40 -0.75 4.29 4.02 3ewdA1 GLU 106 HB2 0.03 0.00 0.15 -0.04 2.09 2.22 3ewdA1 GLU 106 HB3 0.04 0.05 0.16 -0.04 1.99 2.19 3ewdA1 GLU 106 HG2 0.01 -0.06 -0.10 -0.04 2.34 2.15 3ewdA1 GLU 106 HG3 -0.01 0.13 0.15 -0.04 2.34 2.57 3ewdA1 ASP 107 H 0.09 0.57 -0.04 -0.55 8.40 8.47 3ewdA1 ASP 107 HA 0.10 0.02 0.46 -0.75 4.63 4.45 3ewdA1 ASP 107 HB2 0.23 0.14 0.15 -0.04 2.71 3.19 3ewdA1 ASP 107 HB3 0.28 -0.05 -0.01 -0.04 2.70 2.87 3ewdA1 LEU 108 H 0.19 0.58 -0.23 -0.55 8.37 8.37 3ewdA1 LEU 108 HA -0.41 -0.04 0.37 -0.75 4.35 3.52 3ewdA1 LEU 108 HB2 0.26 0.05 0.07 -0.04 1.64 1.98 3ewdA1 LEU 108 HB3 0.07 0.14 0.15 -0.04 1.64 1.96 3ewdA1 LEU 108 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 3ewdA1 LEU 108 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 3ewdA1 LEU 108 HD23 0.35 -0.03 -0.09 -0.04 0.89 1.08 3ewdA1 ALA 109 H -0.02 0.50 -0.16 -0.55 8.40 8.17 3ewdA1 ALA 109 HA -0.17 -0.02 0.43 -0.75 4.34 3.83 3ewdA1 ALA 109 HB3 -0.11 0.03 0.12 -0.04 1.41 1.40 3ewdA1 LYS 110 H 0.01 0.57 -0.09 -0.55 8.42 8.36 3ewdA1 LYS 110 HA 0.02 0.10 0.40 -0.75 4.32 4.09 3ewdA1 LYS 110 HB2 0.05 0.08 0.18 -0.04 1.87 2.14 3ewdA1 LYS 110 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 3ewdA1 LYS 110 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 3ewdA1 LYS 110 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 3ewdA1 LYS 110 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 3ewdA1 LYS 110 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3ewdA1 LYS 110 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3ewdA1 LYS 110 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3ewdA1 HIS 111 H 0.11 0.61 -0.18 -0.55 8.41 8.41 3ewdA1 HIS 111 HA 0.12 0.00 0.33 -0.75 4.63 4.33 3ewdA1 HIS 111 HB2 0.05 -0.03 0.09 -0.04 3.26 3.33 3ewdA1 HIS 111 HB3 -0.20 0.23 0.20 -0.04 3.20 3.39 3ewdA1 HIS 111 HD2 -0.40 0.24 0.05 -0.04 6.97 6.82 3ewdA1 HIS 111 HE1 0.13 -0.07 0.00 -0.04 7.75 7.78 3ewdA1 ALA 112 H -0.03 0.47 -0.20 -0.55 8.40 8.10 3ewdA1 ALA 112 HA -0.17 -0.05 0.23 -0.75 4.34 3.60 3ewdA1 ALA 112 HB3 -0.18 0.04 0.12 -0.04 1.41 1.35 3ewdA1 VAL 113 H 0.03 0.55 -0.08 -0.55 8.24 8.19 3ewdA1 VAL 113 HA 0.30 -0.01 0.41 -0.75 4.13 4.07 3ewdA1 VAL 113 HB 0.10 0.14 0.11 -0.04 2.12 2.43 3ewdA1 VAL 113 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.85 3ewdA1 VAL 113 HG23 0.15 0.01 0.04 -0.04 0.95 1.11 3ewdA1 PHE 114 H 0.21 0.60 -0.18 -0.55 8.34 8.42 3ewdA1 PHE 114 HA 0.09 0.07 0.50 -0.75 4.62 4.53 3ewdA1 PHE 114 HB2 0.04 0.09 0.11 -0.04 3.15 3.34 3ewdA1 PHE 114 HB3 0.03 0.03 0.11 -0.04 3.06 3.19 3ewdA1 PHE 114 HD2 0.04 0.00 -0.03 -0.04 7.28 7.26 3ewdA1 PHE 114 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 3ewdA1 PHE 114 HZ 0.09 0.01 -0.02 -0.04 7.32 7.35 3ewdA1 ASN 115 H 0.01 0.57 -0.17 -0.55 8.53 8.39 3ewdA1 ASN 115 HA -0.16 0.03 0.40 -0.75 4.76 4.28 3ewdA1 ASN 115 HB2 -0.19 0.18 0.13 -0.04 2.88 2.96 3ewdA1 ASN 115 HB3 -0.07 -0.10 -0.07 -0.04 2.79 2.51 3ewdA1 ASN 115 HD21 0.07 -0.03 -0.03 -0.04 7.03 6.99 3ewdA1 ASN 115 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.67 3ewdA1 LYS 116 H 0.05 0.55 -0.12 -0.55 8.42 8.35 3ewdA1 LYS 116 HA -0.01 -0.08 0.55 -0.75 4.32 4.03 3ewdA1 LYS 116 HB2 0.09 0.17 0.07 -0.04 1.87 2.17 3ewdA1 LYS 116 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 3ewdA1 LYS 116 HG2 0.20 0.23 0.03 -0.04 1.46 1.89 3ewdA1 LYS 116 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 3ewdA1 LYS 116 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.55 3ewdA1 LYS 116 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 3ewdA1 LYS 116 HE2 0.16 0.02 -0.08 -0.04 2.99 3.04 3ewdA1 LYS 116 HE3 -0.11 0.04 -0.11 -0.04 2.99 2.77 3ewdA1 TYR 117 H 0.09 0.48 -0.30 -0.55 8.29 8.01 3ewdA1 TYR 117 HA -0.02 0.18 0.39 -0.75 4.56 4.35 3ewdA1 TYR 117 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.07 3ewdA1 TYR 117 HB3 -0.16 0.14 0.23 -0.04 2.98 3.15 3ewdA1 TYR 117 HD2 -0.18 0.04 -0.05 -0.04 7.15 6.92 3ewdA1 TYR 117 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3ewdA1 LYS 118 H -0.24 0.40 -0.14 -0.55 8.42 7.88 3ewdA1 LYS 118 HA -0.52 0.07 0.31 -0.75 4.32 3.42 3ewdA1 LYS 118 HB2 -0.25 0.02 0.10 -0.04 1.87 1.70 3ewdA1 LYS 118 HB3 -0.20 -0.06 0.06 -0.04 1.79 1.54 3ewdA1 LYS 118 HG2 -0.33 0.01 0.00 -0.04 1.46 1.10 3ewdA1 LYS 118 HG3 -0.83 0.17 0.05 -0.04 1.46 0.82 3ewdA1 LYS 118 HD2 -0.12 -0.01 0.00 -0.04 1.69 1.51 3ewdA1 LYS 118 HD3 -0.23 -0.01 -0.02 -0.04 1.68 1.39 3ewdA1 LYS 118 HE2 -0.25 -0.02 -0.07 -0.04 2.99 2.60 3ewdA1 LYS 118 HE3 -0.15 -0.00 -0.03 -0.04 2.99 2.77 3ewdA1 GLU 119 H -0.14 0.25 -0.56 -0.55 8.60 7.60 3ewdA1 GLU 119 HA -0.06 0.05 0.67 -0.75 4.29 4.20 3ewdA1 GLU 119 HB2 -0.03 0.10 0.15 -0.04 2.09 2.26 3ewdA1 GLU 119 HB3 -0.00 -0.15 0.08 -0.04 1.99 1.88 3ewdA1 GLU 119 HG2 0.03 -0.17 0.02 -0.04 2.34 2.17 3ewdA1 GLU 119 HG3 -0.04 0.09 -0.05 -0.04 2.34 2.31 3ewdA1 GLY 120 H -0.15 0.43 -0.20 -0.55 8.43 7.96 3ewdA1 GLY 120 HA2 0.08 0.05 0.29 -0.51 4.01 3.91 3ewdA1 GLY 120 HA3 0.06 0.41 0.68 -0.51 4.01 4.64 3ewdA1 VAL 121 H -0.02 0.36 0.09 -0.55 8.24 8.12 3ewdA1 VAL 121 HA -0.05 0.09 0.88 -0.75 4.13 4.30 3ewdA1 VAL 121 HB -0.02 0.01 -0.02 -0.04 2.12 2.05 3ewdA1 VAL 121 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.59 3ewdA1 VAL 121 HG23 -0.03 -0.04 -0.06 -0.04 0.95 0.77 3ewdA1 VAL 122 H -0.12 0.59 0.31 -0.55 8.24 8.46 3ewdA1 VAL 122 HA -0.03 0.27 0.97 -0.75 4.13 4.58 3ewdA1 VAL 122 HB -0.17 0.00 0.06 -0.04 2.12 1.97 3ewdA1 VAL 122 HG13 -1.11 0.04 -0.10 -0.04 0.97 -0.24 3ewdA1 VAL 122 HG23 -0.29 -0.00 -0.19 -0.04 0.95 0.43 3ewdA1 LEU 123 H -0.03 0.36 0.30 -0.55 8.37 8.45 3ewdA1 LEU 123 HA 0.09 0.28 1.01 -0.75 4.35 4.98 3ewdA1 LEU 123 HB2 0.04 0.08 -0.12 -0.04 1.64 1.60 3ewdA1 LEU 123 HB3 -0.01 -0.10 0.15 -0.04 1.64 1.64 3ewdA1 LEU 123 HG 0.03 0.02 -0.08 -0.04 1.64 1.58 3ewdA1 LEU 123 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 3ewdA1 LEU 123 HD23 -0.04 -0.03 -0.42 -0.04 0.89 0.36 3ewdA1 MET 124 H 0.01 0.61 0.21 -0.55 8.47 8.76 3ewdA1 MET 124 HA -0.16 0.13 0.95 -0.75 4.52 4.69 3ewdA1 MET 124 HB2 -0.13 0.02 -0.29 -0.04 2.15 1.71 3ewdA1 MET 124 HB3 -0.09 0.04 0.09 -0.04 2.03 2.04 3ewdA1 MET 124 HG2 -0.60 -0.02 -0.14 -0.04 2.63 1.83 3ewdA1 MET 124 HG3 -0.89 -0.03 -0.37 -0.04 2.56 1.23 3ewdA1 MET 124 HE3 -0.54 -0.00 -0.27 -0.04 2.10 1.25 3ewdA1 GLU 125 H -0.12 0.69 0.19 -0.55 8.60 8.81 3ewdA1 GLU 125 HA 0.03 0.16 1.01 -0.75 4.29 4.73 3ewdA1 GLU 125 HB2 -0.07 0.00 0.17 -0.04 2.09 2.15 3ewdA1 GLU 125 HB3 0.03 0.02 -0.08 -0.04 1.99 1.92 3ewdA1 GLU 125 HG2 0.03 0.01 -0.10 -0.04 2.34 2.24 3ewdA1 GLU 125 HG3 -0.05 0.01 -0.14 -0.04 2.34 2.12 3ewdA1 PHE 126 H 0.18 0.57 0.19 -0.55 8.34 8.72 3ewdA1 PHE 126 HA 0.03 0.16 0.89 -0.75 4.62 4.94 3ewdA1 PHE 126 HB2 0.08 0.14 0.14 -0.04 3.15 3.47 3ewdA1 PHE 126 HB3 0.11 -0.11 -0.02 -0.04 3.06 3.00 3ewdA1 PHE 126 HD2 0.04 0.10 -0.05 -0.04 7.28 7.34 3ewdA1 PHE 126 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 3ewdA1 PHE 126 HZ 0.00 0.05 -0.23 -0.04 7.32 7.10 3ewdA1 ARG 127 H 0.21 0.53 0.40 -0.55 8.46 9.05 3ewdA1 ARG 127 HA 0.22 0.33 1.02 -0.75 4.34 5.16 3ewdA1 ARG 127 HB2 -0.05 -0.01 -0.12 -0.04 1.90 1.68 3ewdA1 ARG 127 HB3 -0.03 0.12 -0.21 -0.04 1.80 1.63 3ewdA1 ARG 127 HG2 -0.25 0.08 -0.23 -0.04 1.67 1.23 3ewdA1 ARG 127 HG3 -0.45 -0.14 -0.24 -0.04 1.67 0.79 3ewdA1 ARG 127 HD2 -0.95 -0.10 -0.22 -0.04 3.22 1.90 3ewdA1 ARG 127 HD3 -0.32 0.00 -0.22 -0.04 3.22 2.64 3ewdA1 TYR 128 H 0.10 0.64 0.35 -0.55 8.29 8.83 3ewdA1 TYR 128 HA 0.11 -0.01 0.52 -0.75 4.56 4.42 3ewdA1 TYR 128 HB2 0.07 -0.06 0.08 -0.04 3.06 3.12 3ewdA1 TYR 128 HB3 0.09 0.04 -0.21 -0.04 2.98 2.86 3ewdA1 TYR 128 HD2 0.17 0.01 -0.26 -0.04 7.15 7.02 3ewdA1 TYR 128 HE2 0.32 0.02 -0.15 -0.04 6.85 7.00 3ewdA1 SER 129 H 0.20 0.18 0.08 -0.55 8.46 8.37 3ewdA1 SER 129 HA -0.13 0.39 1.03 -0.75 4.49 5.03 3ewdA1 SER 129 HB2 -0.02 0.05 -0.08 -0.04 3.95 3.86 3ewdA1 SER 129 HB3 0.11 -0.02 0.15 -0.04 3.93 4.14 3ewdA1 PRO 130 HA 0.24 0.09 0.32 -0.51 4.44 4.58 3ewdA1 PRO 130 HB2 -0.39 0.03 -0.04 -0.04 2.28 1.83 3ewdA1 PRO 130 HB3 -0.07 0.08 0.05 -0.04 2.02 2.04 3ewdA1 PRO 130 HG2 -0.23 0.04 0.10 -0.04 2.03 1.90 3ewdA1 PRO 130 HG3 -0.06 0.13 0.04 -0.04 2.03 2.10 3ewdA1 PRO 130 HD2 -0.19 0.25 0.34 -0.04 3.68 4.03 3ewdA1 PRO 130 HD3 -0.64 0.27 0.11 -0.04 3.65 3.35 3ewdA1 THR 131 H -0.04 0.19 -0.06 -0.55 8.28 7.82 3ewdA1 THR 131 HA -0.02 0.10 0.24 -0.75 4.39 3.96 3ewdA1 THR 131 HB 0.00 0.06 0.05 -0.04 4.32 4.39 3ewdA1 THR 131 HG23 -0.06 0.02 0.03 -0.04 1.22 1.16 3ewdA1 PHE 132 H 0.20 -0.01 -0.38 -0.55 8.34 7.60 3ewdA1 PHE 132 HA 0.20 0.09 0.57 -0.75 4.62 4.73 3ewdA1 PHE 132 HB2 0.05 -0.09 0.04 -0.04 3.15 3.11 3ewdA1 PHE 132 HB3 0.11 0.06 0.10 -0.04 3.06 3.28 3ewdA1 PHE 132 HD2 0.14 -0.02 -0.16 -0.04 7.28 7.20 3ewdA1 PHE 132 HE2 0.14 0.06 -0.11 -0.04 7.38 7.43 3ewdA1 PHE 132 HZ 0.14 0.01 -0.40 -0.04 7.32 7.03 3ewdA1 VAL 133 H 0.24 0.55 0.00 -0.55 8.24 8.49 3ewdA1 VAL 133 HA -0.10 0.04 0.28 -0.75 4.13 3.60 3ewdA1 VAL 133 HB -0.00 0.05 0.04 -0.04 2.12 2.17 3ewdA1 VAL 133 HG13 -0.63 -0.00 -0.07 -0.04 0.97 0.22 3ewdA1 VAL 133 HG23 -0.11 0.03 0.02 -0.04 0.95 0.86 3ewdA1 ALA 134 H 0.06 0.27 -0.70 -0.55 8.40 7.48 3ewdA1 ALA 134 HA -0.02 0.05 0.54 -0.75 4.34 4.15 3ewdA1 ALA 134 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 3ewdA1 PHE 135 H 0.10 0.56 -0.05 -0.55 8.34 8.40 3ewdA1 PHE 135 HA -0.07 0.01 0.13 -0.75 4.62 3.94 3ewdA1 PHE 135 HB2 -0.12 -0.05 0.10 -0.04 3.15 3.03 3ewdA1 PHE 135 HB3 -0.16 0.08 0.20 -0.04 3.06 3.14 3ewdA1 PHE 135 HD2 -0.39 0.17 0.03 -0.04 7.28 7.06 3ewdA1 PHE 135 HE2 -0.73 -0.02 -0.03 -0.04 7.38 6.56 3ewdA1 PHE 135 HZ -0.18 0.08 0.05 -0.04 7.32 7.23 3ewdA1 LYS 136 H -0.86 0.18 -0.14 -0.55 8.42 7.04 3ewdA1 LYS 136 HA -0.75 0.03 0.21 -0.75 4.32 3.05 3ewdA1 LYS 136 HB2 -0.93 -0.07 0.03 -0.04 1.87 0.86 3ewdA1 LYS 136 HB3 -0.28 0.08 0.04 -0.04 1.79 1.58 3ewdA1 LYS 136 HG2 -0.46 0.13 -0.18 -0.04 1.46 0.92 3ewdA1 LYS 136 HG3 -1.11 0.00 -0.21 -0.04 1.46 0.10 3ewdA1 LYS 136 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.27 3ewdA1 LYS 136 HD3 -0.43 -0.07 -0.01 -0.04 1.68 1.13 3ewdA1 LYS 136 HE2 -0.24 -0.06 -0.35 -0.04 2.99 2.30 3ewdA1 LYS 136 HE3 -0.12 -0.01 -0.17 -0.04 2.99 2.66 3ewdA1 TYR 137 H -0.05 0.12 -0.17 -0.55 8.29 7.64 3ewdA1 TYR 137 HA -0.15 0.22 0.92 -0.75 4.56 4.80 3ewdA1 TYR 137 HB2 -0.22 0.02 0.02 -0.04 3.06 2.84 3ewdA1 TYR 137 HB3 -0.23 -0.02 0.15 -0.04 2.98 2.84 3ewdA1 TYR 137 HD2 -0.22 0.01 -0.06 -0.04 7.15 6.84 3ewdA1 TYR 137 HE2 -0.13 0.03 -0.14 -0.04 6.85 6.57 3ewdA1 ASN 138 H -0.07 0.23 -0.37 -0.55 8.53 7.77 3ewdA1 ASN 138 HA 0.00 0.01 0.33 -0.75 4.76 4.35 3ewdA1 ASN 138 HB2 -0.00 0.10 -0.15 -0.04 2.88 2.78 3ewdA1 ASN 138 HB3 0.01 -0.10 0.16 -0.04 2.79 2.83 3ewdA1 ASN 138 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 3ewdA1 ASN 138 HD22 -0.05 0.00 -0.26 -0.04 7.74 7.39 3ewdA1 LEU 139 H -0.01 0.33 -0.01 -0.55 8.37 8.14 3ewdA1 LEU 139 HA 0.06 0.13 0.58 -0.75 4.35 4.37 3ewdA1 LEU 139 HB2 -0.03 -0.05 -0.05 -0.04 1.64 1.46 3ewdA1 LEU 139 HB3 -0.04 -0.14 -0.03 -0.04 1.64 1.39 3ewdA1 LEU 139 HG -0.10 0.04 -0.10 -0.04 1.64 1.43 3ewdA1 LEU 139 HD13 -0.45 0.01 -0.24 -0.04 0.93 0.20 3ewdA1 LEU 139 HD23 -0.33 0.06 -0.15 -0.04 0.89 0.43 3ewdA1 ASP 140 H 0.38 0.13 0.11 -0.55 8.40 8.47 3ewdA1 ASP 140 HA 0.08 0.19 0.66 -0.75 4.63 4.81 3ewdA1 ASP 140 HB2 0.10 0.17 0.08 -0.04 2.71 3.02 3ewdA1 ASP 140 HB3 0.08 -0.10 0.19 -0.04 2.70 2.83 3ewdA1 ILE 141 H 0.02 0.26 0.12 -0.55 8.25 8.10 3ewdA1 ILE 141 HA 0.03 0.07 0.26 -0.75 4.18 3.79 3ewdA1 ILE 141 HB -0.74 0.00 -0.03 -0.04 1.89 1.08 3ewdA1 ILE 141 HG12 -0.07 0.01 0.09 -0.04 1.49 1.48 3ewdA1 ILE 141 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.07 3ewdA1 ILE 141 HG23 -0.13 0.05 -0.16 -0.04 0.93 0.64 3ewdA1 ILE 141 HD13 -0.45 0.02 -0.03 -0.04 0.88 0.37 3ewdA1 GLU 142 H 0.16 0.12 -0.19 -0.55 8.60 8.14 3ewdA1 GLU 142 HA 0.40 0.13 0.49 -0.75 4.29 4.56 3ewdA1 GLU 142 HB2 0.13 -0.04 0.03 -0.04 2.09 2.16 3ewdA1 GLU 142 HB3 0.16 0.08 -0.05 -0.04 1.99 2.14 3ewdA1 GLU 142 HG2 0.32 -0.09 0.02 -0.04 2.34 2.55 3ewdA1 GLU 142 HG3 0.18 0.07 0.01 -0.04 2.34 2.56 3ewdA1 LEU 143 H 0.05 0.16 -0.19 -0.55 8.37 7.84 3ewdA1 LEU 143 HA -0.08 0.12 0.59 -0.75 4.35 4.23 3ewdA1 LEU 143 HB2 -0.50 0.05 0.09 -0.04 1.64 1.23 3ewdA1 LEU 143 HB3 -0.80 0.00 0.04 -0.04 1.64 0.83 3ewdA1 LEU 143 HG -0.11 -0.06 0.02 -0.04 1.64 1.45 3ewdA1 LEU 143 HD13 -0.36 0.01 0.03 -0.04 0.93 0.56 3ewdA1 LEU 143 HD23 -0.13 0.02 -0.04 -0.04 0.89 0.70 3ewdA1 ILE 144 H 0.21 0.51 -0.09 -0.55 8.25 8.33 3ewdA1 ILE 144 HA 0.24 0.02 0.50 -0.75 4.18 4.18 3ewdA1 ILE 144 HB 0.17 0.08 0.12 -0.04 1.89 2.23 3ewdA1 ILE 144 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 3ewdA1 ILE 144 HG13 0.32 0.02 -0.12 -0.04 1.21 1.40 3ewdA1 ILE 144 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.79 3ewdA1 ILE 144 HD13 0.03 -0.01 -0.33 -0.04 0.88 0.53 3ewdA1 HIS 145 H 0.33 0.60 -0.11 -0.55 8.41 8.68 3ewdA1 HIS 145 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 3ewdA1 HIS 145 HB2 0.57 -0.00 0.08 -0.04 3.26 3.87 3ewdA1 HIS 145 HB3 0.12 0.11 0.10 -0.04 3.20 3.48 3ewdA1 HIS 145 HD2 -0.45 0.03 -0.12 -0.04 6.97 6.39 3ewdA1 HIS 145 HE1 -1.09 0.05 -0.11 -0.04 7.75 6.55 3ewdA1 GLN 146 H 0.08 0.45 -0.22 -0.55 8.47 8.23 3ewdA1 GLN 146 HA -0.09 0.05 0.47 -0.75 4.36 4.04 3ewdA1 GLN 146 HB2 -0.03 0.01 0.18 -0.04 2.15 2.28 3ewdA1 GLN 146 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.92 3ewdA1 GLN 146 HG2 0.02 -0.02 0.05 -0.04 2.40 2.40 3ewdA1 GLN 146 HG3 0.06 0.17 0.12 -0.04 2.39 2.70 3ewdA1 GLN 146 HE21 0.04 -0.04 -0.08 -0.04 6.97 6.84 3ewdA1 GLN 146 HE22 0.09 0.02 -0.05 -0.04 7.69 7.71 3ewdA1 ALA 147 H -0.01 0.47 -0.32 -0.55 8.40 7.99 3ewdA1 ALA 147 HA -0.03 0.02 0.43 -0.75 4.34 4.01 3ewdA1 ALA 147 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 3ewdA1 ILE 148 H -0.13 0.53 -0.07 -0.55 8.25 8.04 3ewdA1 ILE 148 HA -0.14 0.03 0.49 -0.75 4.18 3.81 3ewdA1 ILE 148 HB -0.32 0.09 0.10 -0.04 1.89 1.71 3ewdA1 ILE 148 HG12 -0.28 -0.01 -0.05 -0.04 1.49 1.12 3ewdA1 ILE 148 HG13 -0.22 0.10 -0.01 -0.04 1.21 1.04 3ewdA1 ILE 148 HG23 -0.29 -0.01 -0.20 -0.04 0.93 0.39 3ewdA1 ILE 148 HD13 -0.87 -0.03 -0.16 -0.04 0.88 -0.22 3ewdA1 VAL 149 H -0.29 0.69 -0.09 -0.55 8.24 8.01 3ewdA1 VAL 149 HA -0.17 0.02 0.46 -0.75 4.13 3.69 3ewdA1 VAL 149 HB -0.26 0.09 0.15 -0.04 2.12 2.06 3ewdA1 VAL 149 HG13 -0.11 -0.00 -0.10 -0.04 0.97 0.72 3ewdA1 VAL 149 HG23 -0.58 0.00 0.02 -0.04 0.95 0.35 3ewdA1 LYS 150 H -0.10 0.59 -0.21 -0.55 8.42 8.14 3ewdA1 LYS 150 HA -0.05 0.02 0.43 -0.75 4.32 3.97 3ewdA1 LYS 150 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 3ewdA1 LYS 150 HB3 -0.04 0.06 0.18 -0.04 1.79 1.94 3ewdA1 LYS 150 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.15 3ewdA1 LYS 150 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 3ewdA1 LYS 150 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3ewdA1 LYS 150 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 3ewdA1 LYS 150 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3ewdA1 LYS 150 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ewdA1 GLY 151 H -0.06 0.53 -0.13 -0.55 8.43 8.23 3ewdA1 GLY 151 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 3ewdA1 GLY 151 HA3 -0.04 0.08 0.33 -0.51 4.01 3.88 3ewdA1 ILE 152 H -0.06 0.60 -0.16 -0.55 8.25 8.07 3ewdA1 ILE 152 HA -0.01 0.01 0.48 -0.75 4.18 3.91 3ewdA1 ILE 152 HB -0.04 0.10 0.15 -0.04 1.89 2.06 3ewdA1 ILE 152 HG12 -0.01 -0.05 -0.00 -0.04 1.49 1.38 3ewdA1 ILE 152 HG13 -0.08 0.12 0.06 -0.04 1.21 1.28 3ewdA1 ILE 152 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 3ewdA1 ILE 152 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 3ewdA1 LYS 153 H -0.04 0.69 -0.04 -0.55 8.42 8.47 3ewdA1 LYS 153 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 3ewdA1 LYS 153 HB2 -0.03 0.08 0.17 -0.04 1.87 2.04 3ewdA1 LYS 153 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.71 3ewdA1 LYS 153 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 3ewdA1 LYS 153 HG3 -0.04 0.24 0.15 -0.04 1.46 1.78 3ewdA1 LYS 153 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 3ewdA1 LYS 153 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3ewdA1 LYS 153 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3ewdA1 LYS 153 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3ewdA1 GLU 154 H -0.03 0.59 -0.16 -0.55 8.60 8.45 3ewdA1 GLU 154 HA -0.03 0.02 0.53 -0.75 4.29 4.05 3ewdA1 GLU 154 HB2 -0.03 0.10 0.11 -0.04 2.09 2.24 3ewdA1 GLU 154 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 3ewdA1 GLU 154 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 3ewdA1 GLU 154 HG3 -0.03 0.36 0.09 -0.04 2.34 2.72 3ewdA1 VAL 155 H -0.03 0.45 -0.13 -0.55 8.24 7.98 3ewdA1 VAL 155 HA -0.04 0.05 0.63 -0.75 4.13 4.02 3ewdA1 VAL 155 HB 0.02 0.07 0.18 -0.04 2.12 2.36 3ewdA1 VAL 155 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 3ewdA1 VAL 155 HG23 -0.00 0.04 0.09 -0.04 0.95 1.04 3ewdA1 VAL 156 H -0.06 0.67 0.05 -0.55 8.24 8.35 3ewdA1 VAL 156 HA -0.15 0.02 0.38 -0.75 4.13 3.63 3ewdA1 VAL 156 HB -0.16 0.07 0.10 -0.04 2.12 2.09 3ewdA1 VAL 156 HG13 -0.38 0.02 0.02 -0.04 0.97 0.59 3ewdA1 VAL 156 HG23 -0.03 0.03 0.00 -0.04 0.95 0.92 3ewdA1 GLU 157 H -0.14 0.50 -0.29 -0.55 8.60 8.13 3ewdA1 GLU 157 HA -0.22 0.02 0.49 -0.75 4.29 3.83 3ewdA1 GLU 157 HB2 -0.06 0.32 0.21 -0.04 2.09 2.52 3ewdA1 GLU 157 HB3 -0.04 -0.00 0.01 -0.04 1.99 1.92 3ewdA1 GLU 157 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 3ewdA1 GLU 157 HG3 0.07 -0.03 0.08 -0.04 2.34 2.42 3ewdA1 LEU 158 H -0.07 0.51 -0.07 -0.55 8.37 8.19 3ewdA1 LEU 158 HA -0.04 -0.01 0.49 -0.75 4.35 4.04 3ewdA1 LEU 158 HB2 -0.05 -0.01 0.19 -0.04 1.64 1.73 3ewdA1 LEU 158 HB3 -0.06 0.14 0.25 -0.04 1.64 1.93 3ewdA1 LEU 158 HG -0.05 0.03 -0.21 -0.04 1.64 1.37 3ewdA1 LEU 158 HD13 -0.04 -0.02 0.08 -0.04 0.93 0.91 3ewdA1 LEU 158 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 3ewdA1 LEU 159 H -0.12 0.30 -0.61 -0.55 8.37 7.38 3ewdA1 LEU 159 HA -0.15 0.12 0.59 -0.75 4.35 4.16 3ewdA1 LEU 159 HB2 -0.18 0.15 0.11 -0.04 1.64 1.68 3ewdA1 LEU 159 HB3 -0.27 -0.16 0.12 -0.04 1.64 1.28 3ewdA1 LEU 159 HG -1.03 -0.02 0.02 -0.04 1.64 0.57 3ewdA1 LEU 159 HD13 -0.12 -0.00 -0.09 -0.04 0.93 0.67 3ewdA1 LEU 159 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 3ewdA1 ASP 160 H -0.06 0.46 -0.38 -0.55 8.40 7.87 3ewdA1 ASP 160 HA 0.09 0.03 0.33 -0.75 4.63 4.33 3ewdA1 ASP 160 HB2 0.01 -0.03 -0.62 -0.04 2.71 2.03 3ewdA1 ASP 160 HB3 0.04 0.06 0.18 -0.04 2.70 2.94 3ewdA1 HIS 161 H -0.22 0.52 -0.02 -0.55 8.41 8.15 3ewdA1 HIS 161 HA -0.12 0.03 0.31 -0.75 4.63 4.10 3ewdA1 HIS 161 HB2 -0.01 0.13 0.02 -0.04 3.26 3.36 3ewdA1 HIS 161 HB3 -0.09 -0.04 0.19 -0.04 3.20 3.22 3ewdA1 HIS 161 HD2 -0.01 -0.03 -0.18 -0.04 6.97 6.71 3ewdA1 HIS 161 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 3ewdA1 LYS 162 H -0.05 0.34 -0.42 -0.55 8.42 7.73 3ewdA1 LYS 162 HA 0.09 0.08 0.49 -0.75 4.32 4.23 3ewdA1 LYS 162 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 3ewdA1 LYS 162 HB3 0.26 -0.06 0.09 -0.04 1.79 2.04 3ewdA1 LYS 162 HG2 0.07 0.06 -0.05 -0.04 1.46 1.50 3ewdA1 LYS 162 HG3 0.03 0.18 0.11 -0.04 1.46 1.75 3ewdA1 LYS 162 HD2 0.18 -0.08 0.04 -0.04 1.69 1.79 3ewdA1 LYS 162 HD3 0.20 -0.01 0.05 -0.04 1.68 1.87 3ewdA1 LYS 162 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 3ewdA1 LYS 162 HE3 0.11 -0.06 0.02 -0.04 2.99 3.01 3ewdA1 ILE 163 H -0.10 0.05 -0.19 -0.55 8.25 7.46 3ewdA1 ILE 163 HA 0.04 0.27 0.73 -0.75 4.18 4.46 3ewdA1 ILE 163 HB 0.19 0.14 -0.01 -0.04 1.89 2.17 3ewdA1 ILE 163 HG12 0.05 -0.06 -0.38 -0.04 1.49 1.06 3ewdA1 ILE 163 HG13 0.05 0.04 -0.31 -0.04 1.21 0.95 3ewdA1 ILE 163 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.80 3ewdA1 ILE 163 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 3ewdA1 HIS 164 H 0.13 0.65 0.14 -0.55 8.41 8.79 3ewdA1 HIS 164 HA 0.08 0.13 0.90 -0.75 4.63 4.98 3ewdA1 HIS 164 HB2 0.06 -0.01 0.20 -0.04 3.26 3.47 3ewdA1 HIS 164 HB3 0.07 -0.07 0.04 -0.04 3.20 3.20 3ewdA1 HIS 164 HD2 0.12 -0.09 0.03 -0.04 6.97 6.98 3ewdA1 HIS 164 HE1 0.14 0.00 -0.06 -0.04 7.75 7.79 3ewdA1 VAL 165 H 0.11 0.24 0.14 -0.55 8.24 8.19 3ewdA1 VAL 165 HA 0.08 0.28 1.05 -0.75 4.13 4.79 3ewdA1 VAL 165 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 3ewdA1 VAL 165 HG13 0.24 -0.01 -0.08 -0.04 0.97 1.08 3ewdA1 VAL 165 HG23 0.09 0.00 -0.25 -0.04 0.95 0.76 3ewdA1 ALA 166 H 0.09 0.56 0.45 -0.55 8.40 8.96 3ewdA1 ALA 166 HA 0.11 0.23 0.83 -0.75 4.34 4.76 3ewdA1 ALA 166 HB3 0.12 0.00 0.03 -0.04 1.41 1.52 3ewdA1 LEU 167 H 0.16 0.42 0.32 -0.55 8.37 8.73 3ewdA1 LEU 167 HA 0.29 0.32 1.11 -0.75 4.35 5.31 3ewdA1 LEU 167 HB2 0.07 0.24 0.06 -0.04 1.64 1.96 3ewdA1 LEU 167 HB3 0.42 -0.06 -0.09 -0.04 1.64 1.88 3ewdA1 LEU 167 HG 0.11 -0.01 -0.26 -0.04 1.64 1.44 3ewdA1 LEU 167 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3ewdA1 LEU 167 HD23 0.30 0.00 -0.09 -0.04 0.89 1.06 3ewdA1 MET 168 H 0.33 0.55 0.48 -0.55 8.47 9.28 3ewdA1 MET 168 HA 0.34 0.17 0.93 -0.75 4.52 5.21 3ewdA1 MET 168 HB2 0.12 -0.07 -0.06 -0.04 2.15 2.11 3ewdA1 MET 168 HB3 0.12 -0.00 -0.20 -0.04 2.03 1.91 3ewdA1 MET 168 HG2 0.31 0.03 -0.15 -0.04 2.63 2.78 3ewdA1 MET 168 HG3 0.22 -0.02 -0.41 -0.04 2.56 2.32 3ewdA1 MET 168 HE3 0.10 -0.04 -0.27 -0.04 2.10 1.85 3ewdA1 CYS 169 H -0.07 0.65 0.38 -0.55 8.50 8.91 3ewdA1 CYS 169 HA -0.39 0.15 0.92 -0.75 4.58 4.51 3ewdA1 CYS 169 HB2 -2.16 0.05 0.06 -0.04 2.97 0.87 3ewdA1 CYS 169 HB3 -0.26 0.04 0.19 -0.04 2.97 2.90 3ewdA1 ILE 170 H -0.22 0.57 0.36 -0.55 8.25 8.42 3ewdA1 ILE 170 HA -0.24 0.16 0.89 -0.75 4.18 4.23 3ewdA1 ILE 170 HB -0.09 -0.13 -0.20 -0.04 1.89 1.43 3ewdA1 ILE 170 HG12 -0.08 0.06 -0.30 -0.04 1.49 1.12 3ewdA1 ILE 170 HG13 -0.08 0.05 -0.28 -0.04 1.21 0.86 3ewdA1 ILE 170 HG23 -0.14 0.01 -0.38 -0.04 0.93 0.37 3ewdA1 ILE 170 HD13 0.00 -0.05 -0.34 -0.04 0.88 0.44 3ewdA1 GLY 171 H -0.41 0.77 0.33 -0.55 8.43 8.57 3ewdA1 GLY 171 HA2 -0.05 0.04 0.86 -0.51 4.01 4.35 3ewdA1 GLY 171 HA3 -0.07 0.09 0.42 -0.51 4.01 3.94 3ewdA1 THR 172 H -0.05 0.17 0.15 -0.55 8.28 8.00 3ewdA1 THR 172 HA -0.45 0.36 0.91 -0.75 4.39 4.45 3ewdA1 THR 172 HB -0.10 -0.03 0.00 -0.04 4.32 4.16 3ewdA1 THR 172 HG23 -0.16 -0.02 -0.39 -0.04 1.22 0.61 3ewdA1 GLY 173 H -0.01 0.23 0.20 -0.55 8.43 8.30 3ewdA1 GLY 173 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 3ewdA1 GLY 173 HA3 -0.03 0.10 0.57 -0.51 4.01 4.14 3ewdA1 HIS 174 H -0.37 0.13 0.13 -0.55 8.41 7.76 3ewdA1 HIS 174 HA 0.15 0.31 0.95 -0.75 4.63 5.28 3ewdA1 HIS 174 HB2 0.19 0.02 0.14 -0.04 3.26 3.57 3ewdA1 HIS 174 HB3 0.16 0.02 -0.14 -0.04 3.20 3.20 3ewdA1 HIS 174 HD2 0.08 -0.00 -0.13 -0.04 6.97 6.87 3ewdA1 HIS 174 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 3ewdA1 GLU 175 H -0.04 0.12 -0.02 -0.55 8.60 8.11 3ewdA1 GLU 175 HA 0.14 0.23 0.95 -0.75 4.29 4.86 3ewdA1 GLU 175 HB2 -0.02 -0.07 0.16 -0.04 2.09 2.11 3ewdA1 GLU 175 HB3 0.03 0.00 0.09 -0.04 1.99 2.06 3ewdA1 GLU 175 HG2 0.04 0.12 -0.02 -0.04 2.34 2.44 3ewdA1 GLU 175 HG3 -0.14 -0.12 -0.03 -0.04 2.34 2.01 3ewdA1 ALA 176 H 0.18 0.27 0.12 -0.55 8.40 8.42 3ewdA1 ALA 176 HA -0.03 0.07 0.33 -0.75 4.34 3.96 3ewdA1 ALA 176 HB3 0.18 0.04 0.06 -0.04 1.41 1.65 3ewdA1 ALA 177 H 0.04 0.09 -0.17 -0.55 8.40 7.81 3ewdA1 ALA 177 HA 0.01 0.11 0.43 -0.75 4.34 4.14 3ewdA1 ALA 177 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3ewdA1 ASN 178 H -0.01 0.10 -0.17 -0.55 8.53 7.89 3ewdA1 ASN 178 HA -0.01 0.08 0.56 -0.75 4.76 4.63 3ewdA1 ASN 178 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 3ewdA1 ASN 178 HB3 -0.03 0.11 0.11 -0.04 2.79 2.93 3ewdA1 ASN 178 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 3ewdA1 ASN 178 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 3ewdA1 ILE 179 H -0.07 0.46 -0.09 -0.55 8.25 8.01 3ewdA1 ILE 179 HA -0.00 -0.01 0.50 -0.75 4.18 3.91 3ewdA1 ILE 179 HB -0.26 0.01 0.07 -0.04 1.89 1.68 3ewdA1 ILE 179 HG12 -0.04 -0.02 -0.14 -0.04 1.49 1.25 3ewdA1 ILE 179 HG13 -0.17 0.12 -0.13 -0.04 1.21 0.99 3ewdA1 ILE 179 HG23 -0.21 -0.00 -0.11 -0.04 0.93 0.57 3ewdA1 ILE 179 HD13 -0.60 0.05 -0.17 -0.04 0.88 0.12 3ewdA1 LYS 180 H -0.04 0.74 -0.04 -0.55 8.42 8.51 3ewdA1 LYS 180 HA -0.06 0.03 0.48 -0.75 4.32 4.01 3ewdA1 LYS 180 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 3ewdA1 LYS 180 HB3 -0.01 0.09 0.12 -0.04 1.79 1.95 3ewdA1 LYS 180 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 3ewdA1 LYS 180 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 3ewdA1 LYS 180 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.54 3ewdA1 LYS 180 HD3 -0.05 -0.06 0.16 -0.04 1.68 1.69 3ewdA1 LYS 180 HE2 -0.06 0.02 0.00 -0.04 2.99 2.91 3ewdA1 LYS 180 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3ewdA1 ALA 181 H -0.01 0.50 -0.13 -0.55 8.40 8.22 3ewdA1 ALA 181 HA 0.02 0.03 0.37 -0.75 4.34 4.00 3ewdA1 ALA 181 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 3ewdA1 SER 182 H 0.03 0.55 -0.21 -0.55 8.46 8.27 3ewdA1 SER 182 HA 0.07 -0.03 0.52 -0.75 4.49 4.30 3ewdA1 SER 182 HB2 0.26 0.10 0.09 -0.04 3.95 4.36 3ewdA1 SER 182 HB3 0.14 -0.04 -0.06 -0.04 3.93 3.93 3ewdA1 ALA 183 H -0.01 0.59 0.01 -0.55 8.40 8.45 3ewdA1 ALA 183 HA -0.99 0.03 0.50 -0.75 4.34 3.12 3ewdA1 ALA 183 HB3 -0.30 0.02 0.09 -0.04 1.41 1.19 3ewdA1 ASP 184 H -0.05 0.65 -0.15 -0.55 8.40 8.31 3ewdA1 ASP 184 HA -0.02 0.05 0.46 -0.75 4.63 4.36 3ewdA1 ASP 184 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 3ewdA1 ASP 184 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.61 3ewdA1 PHE 185 H 0.16 0.57 -0.06 -0.55 8.34 8.46 3ewdA1 PHE 185 HA 0.03 -0.00 0.52 -0.75 4.62 4.41 3ewdA1 PHE 185 HB2 0.03 0.05 0.16 -0.04 3.15 3.35 3ewdA1 PHE 185 HB3 -0.02 0.09 0.17 -0.04 3.06 3.26 3ewdA1 PHE 185 HD2 0.06 0.03 -0.07 -0.04 7.28 7.26 3ewdA1 PHE 185 HE2 0.23 -0.04 -0.12 -0.04 7.38 7.40 3ewdA1 PHE 185 HZ 0.02 0.04 -0.11 -0.04 7.32 7.23 3ewdA1 CYS 186 H -0.03 0.66 -0.16 -0.55 8.50 8.42 3ewdA1 CYS 186 HA -0.25 -0.04 0.28 -0.75 4.58 3.81 3ewdA1 CYS 186 HB2 -0.25 -0.08 0.08 -0.04 2.97 2.68 3ewdA1 CYS 186 HB3 -0.41 0.14 0.19 -0.04 2.97 2.84 3ewdA1 LEU 187 H -0.16 0.51 -0.10 -0.55 8.37 8.07 3ewdA1 LEU 187 HA -0.09 0.11 0.42 -0.75 4.35 4.03 3ewdA1 LEU 187 HB2 -0.09 0.01 0.15 -0.04 1.64 1.67 3ewdA1 LEU 187 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.49 3ewdA1 LEU 187 HG -0.24 0.07 0.08 -0.04 1.64 1.51 3ewdA1 LEU 187 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.55 3ewdA1 LEU 187 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.67 3ewdA1 LYS 188 H -0.13 0.68 -0.04 -0.55 8.42 8.38 3ewdA1 LYS 188 HA -0.18 -0.00 0.52 -0.75 4.32 3.90 3ewdA1 LYS 188 HB2 -0.16 0.01 0.13 -0.04 1.87 1.82 3ewdA1 LYS 188 HB3 -0.41 0.08 0.15 -0.04 1.79 1.57 3ewdA1 LYS 188 HG2 -0.73 -0.00 -0.11 -0.04 1.46 0.58 3ewdA1 LYS 188 HG3 -0.24 -0.02 0.08 -0.04 1.46 1.24 3ewdA1 LYS 188 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 3ewdA1 LYS 188 HD3 -0.20 -0.04 -0.02 -0.04 1.68 1.39 3ewdA1 LYS 188 HE2 -0.15 -0.03 -0.03 -0.04 2.99 2.74 3ewdA1 LYS 188 HE3 -0.17 0.03 -0.00 -0.04 2.99 2.81 3ewdA1 HIS 189 H -0.15 0.54 -0.46 -0.55 8.41 7.79 3ewdA1 HIS 189 HA -0.12 0.14 0.99 -0.75 4.63 4.89 3ewdA1 HIS 189 HB2 -0.26 0.10 0.09 -0.04 3.26 3.15 3ewdA1 HIS 189 HB3 -0.37 -0.14 0.19 -0.04 3.20 2.84 3ewdA1 HIS 189 HD2 -2.01 0.03 -0.03 -0.04 6.97 4.92 3ewdA1 HIS 189 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 3ewdA1 LYS 190 H -0.02 0.49 -0.33 -0.55 8.42 8.01 3ewdA1 LYS 190 HA 0.09 0.13 0.52 -0.75 4.32 4.30 3ewdA1 LYS 190 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 3ewdA1 LYS 190 HB3 -0.00 -0.01 -0.16 -0.04 1.79 1.58 3ewdA1 LYS 190 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.45 3ewdA1 LYS 190 HG3 -0.06 0.15 0.22 -0.04 1.46 1.72 3ewdA1 LYS 190 HD2 -0.03 -0.09 0.00 -0.04 1.69 1.53 3ewdA1 LYS 190 HD3 -0.05 0.10 0.02 -0.04 1.68 1.71 3ewdA1 LYS 190 HE2 -0.10 -0.07 0.06 -0.04 2.99 2.85 3ewdA1 LYS 190 HE3 -0.06 -0.09 0.04 -0.04 2.99 2.85 3ewdA1 ALA 191 H 0.02 0.07 -0.36 -0.55 8.40 7.58 3ewdA1 ALA 191 HA 0.02 0.09 0.47 -0.75 4.34 4.17 3ewdA1 ALA 191 HB3 0.03 -0.02 0.07 -0.04 1.41 1.44 3ewdA1 ASP 192 H 0.02 0.50 -0.19 -0.55 8.40 8.19 3ewdA1 ASP 192 HA -0.01 0.13 0.82 -0.75 4.63 4.82 3ewdA1 ASP 192 HB2 -0.22 0.07 0.06 -0.04 2.71 2.57 3ewdA1 ASP 192 HB3 -0.17 -0.11 -0.00 -0.04 2.70 2.38 3ewdA1 PHE 193 H 0.12 0.45 0.15 -0.55 8.34 8.50 3ewdA1 PHE 193 HA 0.14 0.21 0.95 -0.75 4.62 5.17 3ewdA1 PHE 193 HB2 0.04 0.17 0.08 -0.04 3.15 3.39 3ewdA1 PHE 193 HB3 0.09 -0.04 0.02 -0.04 3.06 3.09 3ewdA1 PHE 193 HD2 0.06 0.13 -0.29 -0.04 7.28 7.14 3ewdA1 PHE 193 HE2 -0.09 -0.01 -0.22 -0.04 7.38 7.02 3ewdA1 PHE 193 HZ 0.28 -0.11 -0.10 -0.04 7.32 7.36 3ewdA1 VAL 194 H 0.30 0.61 0.45 -0.55 8.24 9.04 3ewdA1 VAL 194 HA 0.12 0.29 0.82 -0.75 4.13 4.60 3ewdA1 VAL 194 HB 0.20 0.19 0.07 -0.04 2.12 2.54 3ewdA1 VAL 194 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.97 3ewdA1 VAL 194 HG23 0.28 -0.00 -0.17 -0.04 0.95 1.01 3ewdA1 GLY 195 H 0.23 0.12 0.17 -0.55 8.43 8.40 3ewdA1 GLY 195 HA2 -0.09 0.36 0.54 -0.51 4.01 4.31 3ewdA1 GLY 195 HA3 0.19 -0.02 0.23 -0.51 4.01 3.89 3ewdA1 PHE 196 H 0.16 0.50 0.29 -0.55 8.34 8.75 3ewdA1 PHE 196 HA -0.05 0.19 0.97 -0.75 4.62 4.97 3ewdA1 PHE 196 HB2 -0.04 0.05 -0.17 -0.04 3.15 2.95 3ewdA1 PHE 196 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 3ewdA1 PHE 196 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 3ewdA1 PHE 196 HE2 -0.39 -0.09 -0.22 -0.04 7.38 6.63 3ewdA1 PHE 196 HZ -0.18 -0.03 0.01 -0.04 7.32 7.07 3ewdA1 ASP 197 H -0.49 0.50 0.45 -0.55 8.40 8.31 3ewdA1 ASP 197 HA -0.03 0.33 0.87 -0.75 4.63 5.05 3ewdA1 ASP 197 HB2 -0.02 0.08 -0.20 -0.04 2.71 2.53 3ewdA1 ASP 197 HB3 -0.11 -0.10 -0.10 -0.04 2.70 2.35 3ewdA1 HIS 198 H 0.13 0.14 0.34 -0.55 8.41 8.47 3ewdA1 HIS 198 HA -0.11 0.38 0.74 -0.75 4.63 4.89 3ewdA1 HIS 198 HB2 0.16 0.03 0.08 -0.04 3.26 3.49 3ewdA1 HIS 198 HB3 0.05 -0.08 0.19 -0.04 3.20 3.32 3ewdA1 HIS 198 HD2 0.01 -0.08 -0.17 -0.04 6.97 6.68 3ewdA1 HIS 198 HE1 0.09 0.13 -0.09 -0.04 7.75 7.83 3ewdA1 GLY 199 H -0.57 0.55 0.23 -0.55 8.43 8.10 3ewdA1 GLY 199 HA2 -0.46 0.15 0.75 -0.51 4.01 3.94 3ewdA1 GLY 199 HA3 -0.48 -0.03 0.28 -0.51 4.01 3.26 3ewdA1 GLY 200 H -0.25 0.12 0.11 -0.55 8.43 7.86 3ewdA1 GLY 200 HA2 -0.16 0.04 0.28 -0.51 4.01 3.67 3ewdA1 GLY 200 HA3 -0.12 0.06 0.77 -0.51 4.01 4.21 3ewdA1 HIS 201 H 0.06 0.08 0.12 -0.55 8.41 8.12 3ewdA1 HIS 201 HA 0.07 -0.01 0.43 -0.75 4.63 4.36 3ewdA1 HIS 201 HB2 0.15 -0.03 0.02 -0.04 3.26 3.37 3ewdA1 HIS 201 HB3 0.11 0.07 -0.09 -0.04 3.20 3.24 3ewdA1 HIS 201 HD2 0.06 -0.05 0.01 -0.04 6.97 6.94 3ewdA1 HIS 201 HE1 0.06 0.07 -0.01 -0.04 7.75 7.82 3ewdA1 GLU 202 H 0.15 0.04 0.11 -0.55 8.60 8.35 3ewdA1 GLU 202 HA 0.19 0.21 0.53 -0.75 4.29 4.47 3ewdA1 GLU 202 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 3ewdA1 GLU 202 HB3 0.08 -0.04 0.16 -0.04 1.99 2.14 3ewdA1 GLU 202 HG2 0.08 0.05 -0.18 -0.04 2.34 2.25 3ewdA1 GLU 202 HG3 0.13 0.26 -0.06 -0.04 2.34 2.63 3ewdA1 VAL 203 H 0.13 0.30 0.15 -0.55 8.24 8.26 3ewdA1 VAL 203 HA 0.07 0.18 0.85 -0.75 4.13 4.47 3ewdA1 VAL 203 HB 0.10 -0.00 -0.01 -0.04 2.12 2.16 3ewdA1 VAL 203 HG13 0.21 0.04 -0.31 -0.04 0.97 0.86 3ewdA1 VAL 203 HG23 0.09 0.02 -0.23 -0.04 0.95 0.79 3ewdA1 ASP 204 H 0.02 0.18 0.10 -0.55 8.40 8.15 3ewdA1 ASP 204 HA 0.00 0.04 0.58 -0.75 4.63 4.50 3ewdA1 ASP 204 HB2 0.00 0.00 0.05 -0.04 2.71 2.72 3ewdA1 ASP 204 HB3 -0.02 0.06 0.16 -0.04 2.70 2.85 3ewdA1 LEU 205 H -0.03 0.21 0.17 -0.55 8.37 8.18 3ewdA1 LEU 205 HA 0.20 0.12 0.30 -0.75 4.35 4.22 3ewdA1 LEU 205 HB2 -0.18 0.03 -0.02 -0.04 1.64 1.42 3ewdA1 LEU 205 HB3 -0.17 0.03 0.01 -0.04 1.64 1.47 3ewdA1 LEU 205 HG -0.10 0.12 0.01 -0.04 1.64 1.63 3ewdA1 LEU 205 HD13 -0.22 0.02 -0.00 -0.04 0.93 0.68 3ewdA1 LEU 205 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.51 3ewdA1 LYS 206 H -0.03 0.02 -0.40 -0.55 8.42 7.46 3ewdA1 LYS 206 HA 0.00 0.13 0.21 -0.75 4.32 3.90 3ewdA1 LYS 206 HB2 -0.01 0.04 0.05 -0.04 1.87 1.92 3ewdA1 LYS 206 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 3ewdA1 LYS 206 HG2 -0.04 0.05 -0.46 -0.04 1.46 0.97 3ewdA1 LYS 206 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.42 3ewdA1 LYS 206 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.48 3ewdA1 LYS 206 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.60 3ewdA1 LYS 206 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 3ewdA1 LYS 206 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 3ewdA1 GLU 207 H -0.18 0.14 -0.36 -0.55 8.60 7.65 3ewdA1 GLU 207 HA -0.13 0.09 0.34 -0.75 4.29 3.84 3ewdA1 GLU 207 HB2 -0.24 0.01 0.07 -0.04 2.09 1.90 3ewdA1 GLU 207 HB3 -0.64 0.02 0.07 -0.04 1.99 1.39 3ewdA1 GLU 207 HG2 -0.55 -0.01 -0.32 -0.04 2.34 1.42 3ewdA1 GLU 207 HG3 -0.19 0.02 0.01 -0.04 2.34 2.15 3ewdA1 TYR 208 H -0.26 0.24 -0.26 -0.55 8.29 7.46 3ewdA1 TYR 208 HA 0.11 0.07 0.52 -0.75 4.56 4.50 3ewdA1 TYR 208 HB2 0.50 0.13 0.03 -0.04 3.06 3.68 3ewdA1 TYR 208 HB3 0.16 -0.07 0.13 -0.04 2.98 3.16 3ewdA1 TYR 208 HD2 0.12 0.01 -0.04 -0.04 7.15 7.21 3ewdA1 TYR 208 HE2 0.05 -0.04 -0.13 -0.04 6.85 6.69 3ewdA1 LYS 209 H 0.11 0.51 -0.62 -0.55 8.42 7.87 3ewdA1 LYS 209 HA 0.21 0.03 0.22 -0.75 4.32 4.03 3ewdA1 LYS 209 HB2 0.07 0.13 0.10 -0.04 1.87 2.12 3ewdA1 LYS 209 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 3ewdA1 LYS 209 HG2 0.09 -0.04 -0.36 -0.04 1.46 1.10 3ewdA1 LYS 209 HG3 0.08 0.09 -0.04 -0.04 1.46 1.55 3ewdA1 LYS 209 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 3ewdA1 LYS 209 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 3ewdA1 LYS 209 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 3ewdA1 LYS 209 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 3ewdA1 GLU 210 H 0.12 0.14 -0.22 -0.55 8.60 8.09 3ewdA1 GLU 210 HA 0.09 0.13 0.37 -0.75 4.29 4.13 3ewdA1 GLU 210 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 3ewdA1 GLU 210 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 3ewdA1 GLU 210 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 3ewdA1 GLU 210 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 3ewdA1 ILE 211 H 0.14 0.17 -0.21 -0.55 8.25 7.80 3ewdA1 ILE 211 HA 0.02 0.07 0.41 -0.75 4.18 3.92 3ewdA1 ILE 211 HB -0.05 0.10 0.12 -0.04 1.89 2.01 3ewdA1 ILE 211 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 3ewdA1 ILE 211 HG13 0.08 -0.05 0.03 -0.04 1.21 1.24 3ewdA1 ILE 211 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 3ewdA1 ILE 211 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 3ewdA1 PHE 212 H 0.28 0.39 -0.10 -0.55 8.34 8.36 3ewdA1 PHE 212 HA 0.16 0.03 0.38 -0.75 4.62 4.44 3ewdA1 PHE 212 HB2 0.12 0.05 0.00 -0.04 3.15 3.28 3ewdA1 PHE 212 HB3 0.13 0.10 -0.04 -0.04 3.06 3.21 3ewdA1 PHE 212 HD2 0.24 0.12 -0.15 -0.04 7.28 7.44 3ewdA1 PHE 212 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.20 3ewdA1 PHE 212 HZ 0.01 -0.05 -0.08 -0.04 7.32 7.17 3ewdA1 ASP 213 H 0.21 0.64 -0.08 -0.55 8.40 8.61 3ewdA1 ASP 213 HA 0.11 0.10 0.49 -0.75 4.63 4.57 3ewdA1 ASP 213 HB2 0.12 0.03 0.16 -0.04 2.71 2.98 3ewdA1 ASP 213 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.69 3ewdA1 TYR 214 H 0.18 0.43 -0.33 -0.55 8.29 8.02 3ewdA1 TYR 214 HA -0.01 0.02 0.26 -0.75 4.56 4.08 3ewdA1 TYR 214 HB2 -0.02 0.04 0.13 -0.04 3.06 3.16 3ewdA1 TYR 214 HB3 -0.06 0.12 0.13 -0.04 2.98 3.12 3ewdA1 TYR 214 HD2 -0.06 -0.01 -0.06 -0.04 7.15 6.98 3ewdA1 TYR 214 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 3ewdA1 VAL 215 H 0.00 0.32 -0.17 -0.55 8.24 7.84 3ewdA1 VAL 215 HA -0.29 0.03 0.48 -0.75 4.13 3.60 3ewdA1 VAL 215 HB -0.02 0.09 0.15 -0.04 2.12 2.29 3ewdA1 VAL 215 HG13 -0.21 0.04 -0.09 -0.04 0.97 0.66 3ewdA1 VAL 215 HG23 -0.52 0.02 0.03 -0.04 0.95 0.44 3ewdA1 ARG 216 H 0.02 0.49 -0.15 -0.55 8.46 8.27 3ewdA1 ARG 216 HA -0.03 0.30 0.19 -0.75 4.34 4.04 3ewdA1 ARG 216 HB2 0.08 0.00 0.12 -0.04 1.90 2.07 3ewdA1 ARG 216 HB3 0.04 0.00 0.18 -0.04 1.80 1.98 3ewdA1 ARG 216 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.51 3ewdA1 ARG 216 HG3 -0.00 -0.09 0.05 -0.04 1.67 1.59 3ewdA1 ARG 216 HD2 0.02 0.08 0.06 -0.04 3.22 3.34 3ewdA1 ARG 216 HD3 0.05 0.10 0.04 -0.04 3.22 3.37 3ewdA1 GLU 217 H -0.04 0.79 -0.03 -0.55 8.60 8.77 3ewdA1 GLU 217 HA -0.04 0.07 0.51 -0.75 4.29 4.07 3ewdA1 GLU 217 HB2 -0.01 0.14 0.10 -0.04 2.09 2.28 3ewdA1 GLU 217 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.89 3ewdA1 GLU 217 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3ewdA1 GLU 217 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 3ewdA1 SER 218 H -0.25 0.40 -0.44 -0.55 8.46 7.62 3ewdA1 SER 218 HA -0.16 0.09 0.86 -0.75 4.49 4.52 3ewdA1 SER 218 HB2 -0.31 0.03 0.11 -0.04 3.95 3.74 3ewdA1 SER 218 HB3 -0.24 -0.09 0.19 -0.04 3.93 3.74 3ewdA1 GLY 219 H -0.10 0.44 -0.41 -0.55 8.43 7.81 3ewdA1 GLY 219 HA2 -0.06 0.00 0.22 -0.51 4.01 3.66 3ewdA1 GLY 219 HA3 -0.07 0.08 0.45 -0.51 4.01 3.97 3ewdA1 VAL 220 H -0.11 0.36 -0.04 -0.55 8.24 7.90 3ewdA1 VAL 220 HA -0.10 0.26 0.79 -0.75 4.13 4.33 3ewdA1 VAL 220 HB -0.11 -0.05 0.00 -0.04 2.12 1.93 3ewdA1 VAL 220 HG13 -0.01 -0.00 -0.32 -0.04 0.97 0.59 3ewdA1 VAL 220 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 3ewdA1 PRO 221 HA -0.15 0.09 0.41 -0.51 4.44 4.28 3ewdA1 PRO 221 HB2 -0.80 -0.03 0.03 -0.04 2.28 1.44 3ewdA1 PRO 221 HB3 -0.30 0.06 0.12 -0.04 2.02 1.87 3ewdA1 PRO 221 HG2 -1.86 -0.04 0.15 -0.04 2.03 0.25 3ewdA1 PRO 221 HG3 -0.63 0.08 0.14 -0.04 2.03 1.58 3ewdA1 PRO 221 HD2 -0.28 0.26 0.25 -0.04 3.68 3.86 3ewdA1 PRO 221 HD3 -0.21 0.25 0.20 -0.04 3.65 3.84 3ewdA1 LEU 222 H -0.04 0.18 0.26 -0.55 8.37 8.22 3ewdA1 LEU 222 HA 0.12 0.21 0.88 -0.75 4.35 4.80 3ewdA1 LEU 222 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 3ewdA1 LEU 222 HB3 0.12 -0.11 -0.03 -0.04 1.64 1.59 3ewdA1 LEU 222 HG 0.10 0.09 -0.01 -0.04 1.64 1.78 3ewdA1 LEU 222 HD13 0.22 0.05 -0.07 -0.04 0.93 1.09 3ewdA1 LEU 222 HD23 0.37 0.01 -0.17 -0.04 0.89 1.06 3ewdA1 SER 223 H 0.16 0.61 0.23 -0.55 8.46 8.92 3ewdA1 SER 223 HA 0.11 0.39 0.57 -0.75 4.49 4.82 3ewdA1 SER 223 HB2 0.25 0.11 -0.05 -0.04 3.95 4.22 3ewdA1 SER 223 HB3 0.17 -0.04 0.00 -0.04 3.93 4.02 3ewdA1 VAL 224 H 0.03 0.30 0.19 -0.55 8.24 8.21 3ewdA1 VAL 224 HA 0.11 0.00 1.12 -0.75 4.13 4.61 3ewdA1 VAL 224 HB 0.06 0.04 0.16 -0.04 2.12 2.33 3ewdA1 VAL 224 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.67 3ewdA1 VAL 224 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 3ewdA1 HIS 225 H 0.41 0.50 0.33 -0.55 8.41 9.11 3ewdA1 HIS 225 HA 0.18 0.09 0.77 -0.75 4.63 4.92 3ewdA1 HIS 225 HB2 0.17 0.17 0.29 -0.04 3.26 3.86 3ewdA1 HIS 225 HB3 0.19 -0.11 -0.01 -0.04 3.20 3.24 3ewdA1 HIS 225 HD2 0.38 -0.03 -0.06 -0.04 6.97 7.22 3ewdA1 HIS 225 HE1 -0.06 0.01 -0.17 -0.04 7.75 7.49 3ewdA1 ALA 226 H 0.12 0.67 0.31 -0.55 8.40 8.96 3ewdA1 ALA 226 HA 0.09 0.02 0.55 -0.75 4.34 4.25 3ewdA1 ALA 226 HB3 0.03 0.03 -0.23 -0.04 1.41 1.20 3ewdA1 GLY 227 H 0.03 0.13 0.05 -0.55 8.43 8.09 3ewdA1 GLY 227 HA2 0.00 0.11 0.23 -0.51 4.01 3.85 3ewdA1 GLY 227 HA3 0.00 0.10 0.42 -0.51 4.01 4.03 3ewdA1 GLU 228 H 0.01 -0.02 -0.16 -0.55 8.60 7.89 3ewdA1 GLU 228 HA -0.12 0.15 0.69 -0.75 4.29 4.25 3ewdA1 GLU 228 HB2 -0.15 0.06 -0.07 -0.04 2.09 1.88 3ewdA1 GLU 228 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.82 3ewdA1 GLU 228 HG2 -0.33 0.01 -0.25 -0.04 2.34 1.73 3ewdA1 GLU 228 HG3 -1.02 0.01 -0.05 -0.04 2.34 1.25 3ewdA1 ASP 229 H -0.02 -0.04 0.07 -0.55 8.40 7.86 3ewdA1 ASP 229 HA -0.05 0.12 0.31 -0.75 4.63 4.25 3ewdA1 ASP 229 HB2 0.00 -0.02 0.14 -0.04 2.71 2.80 3ewdA1 ASP 229 HB3 0.02 0.02 0.23 -0.04 2.70 2.92 3ewdA1 VAL 230 H -0.04 0.26 0.28 -0.55 8.24 8.19 3ewdA1 VAL 230 HA -0.02 0.10 0.42 -0.75 4.13 3.87 3ewdA1 VAL 230 HB -0.02 0.04 0.13 -0.04 2.12 2.22 3ewdA1 VAL 230 HG13 -0.05 0.02 0.08 -0.04 0.97 0.97 3ewdA1 VAL 230 HG23 -0.02 0.00 0.08 -0.04 0.95 0.97 3ewdA1 THR 231 H 0.00 -0.13 -0.36 -0.55 8.28 7.25 3ewdA1 THR 231 HA 0.01 0.25 0.56 -0.75 4.39 4.46 3ewdA1 THR 231 HB 0.02 0.05 0.11 -0.04 4.32 4.47 3ewdA1 THR 231 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 3ewdA1 LEU 232 H 0.01 0.17 -0.25 -0.55 8.37 7.76 3ewdA1 LEU 232 HA 0.02 0.10 0.58 -0.75 4.35 4.29 3ewdA1 LEU 232 HB2 0.02 0.07 0.12 -0.04 1.64 1.81 3ewdA1 LEU 232 HB3 0.02 -0.06 0.11 -0.04 1.64 1.68 3ewdA1 LEU 232 HG 0.03 -0.07 0.10 -0.04 1.64 1.65 3ewdA1 LEU 232 HD13 0.04 -0.04 0.04 -0.04 0.93 0.93 3ewdA1 LEU 232 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 3ewdA1 PRO 233 HA 0.01 0.18 0.28 -0.51 4.44 4.39 3ewdA1 PRO 233 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 3ewdA1 PRO 233 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 3ewdA1 PRO 233 HG2 0.00 -0.05 -0.00 -0.04 2.03 1.94 3ewdA1 PRO 233 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 3ewdA1 PRO 233 HD2 0.01 -0.01 0.22 -0.04 3.68 3.86 3ewdA1 PRO 233 HD3 0.01 0.21 0.27 -0.04 3.65 4.10 3ewdA1 ASN 234 H 0.02 0.22 -0.32 -0.55 8.53 7.90 3ewdA1 ASN 234 HA 0.02 0.21 0.44 -0.75 4.76 4.68 3ewdA1 ASN 234 HB2 0.01 -0.13 0.16 -0.04 2.88 2.89 3ewdA1 ASN 234 HB3 0.00 0.28 -0.03 -0.04 2.79 3.00 3ewdA1 ASN 234 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 3ewdA1 ASN 234 HD22 -0.01 0.16 -0.14 -0.04 7.74 7.70 3ewdA1 LEU 235 H 0.07 0.25 0.08 -0.55 8.37 8.22 3ewdA1 LEU 235 HA 0.06 0.15 0.66 -0.75 4.35 4.47 3ewdA1 LEU 235 HB2 0.22 0.06 0.04 -0.04 1.64 1.92 3ewdA1 LEU 235 HB3 0.07 -0.05 0.11 -0.04 1.64 1.73 3ewdA1 LEU 235 HG 0.06 0.00 -0.12 -0.04 1.64 1.54 3ewdA1 LEU 235 HD13 0.04 0.04 -0.10 -0.04 0.93 0.87 3ewdA1 LEU 235 HD23 0.02 0.04 -0.19 -0.04 0.89 0.72 3ewdA1 ASN 236 H 0.06 0.19 -0.26 -0.55 8.53 7.97 3ewdA1 ASN 236 HA 0.13 0.12 0.41 -0.75 4.76 4.67 3ewdA1 ASN 236 HB2 0.02 -0.00 0.02 -0.04 2.88 2.88 3ewdA1 ASN 236 HB3 0.02 0.01 -0.04 -0.04 2.79 2.75 3ewdA1 ASN 236 HD21 -0.03 0.09 -0.01 -0.04 7.03 7.04 3ewdA1 ASN 236 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3ewdA1 THR 237 H 0.05 0.16 -0.28 -0.55 8.28 7.66 3ewdA1 THR 237 HA 0.03 -0.01 0.35 -0.75 4.39 4.00 3ewdA1 THR 237 HB 0.03 0.12 0.01 -0.04 4.32 4.44 3ewdA1 THR 237 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 3ewdA1 LEU 238 H 0.05 0.22 -0.36 -0.55 8.37 7.73 3ewdA1 LEU 238 HA -0.03 0.07 0.40 -0.75 4.35 4.04 3ewdA1 LEU 238 HB2 -0.05 0.12 0.09 -0.04 1.64 1.76 3ewdA1 LEU 238 HB3 -0.15 0.10 -0.08 -0.04 1.64 1.47 3ewdA1 LEU 238 HG -0.01 -0.24 -0.14 -0.04 1.64 1.21 3ewdA1 LEU 238 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 3ewdA1 LEU 238 HD23 -0.03 0.05 -0.22 -0.04 0.89 0.65 3ewdA1 TYR 239 H 0.18 0.33 -0.06 -0.55 8.29 8.19 3ewdA1 TYR 239 HA -0.01 0.11 0.38 -0.75 4.56 4.28 3ewdA1 TYR 239 HB2 -0.01 0.01 0.16 -0.04 3.06 3.17 3ewdA1 TYR 239 HB3 -0.01 0.04 -0.03 -0.04 2.98 2.93 3ewdA1 TYR 239 HD2 -0.01 0.08 -0.07 -0.04 7.15 7.11 3ewdA1 TYR 239 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 3ewdA1 SER 240 H 0.10 0.57 -0.15 -0.55 8.46 8.42 3ewdA1 SER 240 HA 0.03 0.07 0.46 -0.75 4.49 4.30 3ewdA1 SER 240 HB2 0.01 0.05 0.15 -0.04 3.95 4.11 3ewdA1 SER 240 HB3 -0.02 -0.09 -0.03 -0.04 3.93 3.75 3ewdA1 ALA 241 H -0.01 0.44 -0.17 -0.55 8.40 8.11 3ewdA1 ALA 241 HA -0.09 -0.02 0.29 -0.75 4.34 3.77 3ewdA1 ALA 241 HB3 -0.04 0.02 0.03 -0.04 1.41 1.39 3ewdA1 ILE 242 H -0.03 0.43 -0.26 -0.55 8.25 7.85 3ewdA1 ILE 242 HA -0.02 0.13 0.40 -0.75 4.18 3.93 3ewdA1 ILE 242 HB -0.07 -0.01 0.11 -0.04 1.89 1.89 3ewdA1 ILE 242 HG12 -0.05 0.09 -0.12 -0.04 1.49 1.37 3ewdA1 ILE 242 HG13 -0.07 -0.07 -0.05 -0.04 1.21 0.98 3ewdA1 ILE 242 HG23 -0.04 0.02 -0.19 -0.04 0.93 0.68 3ewdA1 ILE 242 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.54 3ewdA1 GLN 243 H 0.02 0.57 0.03 -0.55 8.47 8.55 3ewdA1 GLN 243 HA 0.02 0.18 0.17 -0.75 4.36 3.97 3ewdA1 GLN 243 HB2 0.06 0.00 0.08 -0.04 2.15 2.25 3ewdA1 GLN 243 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.01 3ewdA1 GLN 243 HG2 0.04 0.06 -0.05 -0.04 2.40 2.42 3ewdA1 GLN 243 HG3 0.05 -0.05 0.01 -0.04 2.39 2.36 3ewdA1 GLN 243 HE21 0.15 -0.04 -0.03 -0.04 6.97 7.00 3ewdA1 GLN 243 HE22 0.09 0.06 -0.03 -0.04 7.69 7.76 3ewdA1 VAL 244 H 0.01 0.26 -0.04 -0.55 8.24 7.93 3ewdA1 VAL 244 HA 0.02 0.17 0.66 -0.75 4.13 4.22 3ewdA1 VAL 244 HB -0.00 0.08 0.17 -0.04 2.12 2.32 3ewdA1 VAL 244 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 3ewdA1 VAL 244 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.86 3ewdA1 LEU 245 H -0.03 0.34 0.03 -0.55 8.37 8.18 3ewdA1 LEU 245 HA 0.02 0.06 0.29 -0.75 4.35 3.96 3ewdA1 LEU 245 HB2 -0.11 0.02 0.15 -0.04 1.64 1.65 3ewdA1 LEU 245 HB3 -0.10 0.02 -0.06 -0.04 1.64 1.45 3ewdA1 LEU 245 HG -0.30 0.02 -0.10 -0.04 1.64 1.22 3ewdA1 LEU 245 HD13 -0.14 -0.02 -0.33 -0.04 0.93 0.40 3ewdA1 LEU 245 HD23 -0.83 -0.03 -0.09 -0.04 0.89 -0.10 3ewdA1 LYS 246 H -0.00 0.08 -0.49 -0.55 8.42 7.45 3ewdA1 LYS 246 HA 0.01 0.21 0.27 -0.75 4.32 4.06 3ewdA1 LYS 246 HB2 0.03 0.11 -0.02 -0.04 1.87 1.94 3ewdA1 LYS 246 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 3ewdA1 LYS 246 HG2 0.01 0.08 -0.13 -0.04 1.46 1.37 3ewdA1 LYS 246 HG3 0.02 0.09 -0.49 -0.04 1.46 1.04 3ewdA1 LYS 246 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 3ewdA1 LYS 246 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3ewdA1 LYS 246 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 3ewdA1 LYS 246 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 3ewdA1 VAL 247 H -0.00 0.22 -0.04 -0.55 8.24 7.86 3ewdA1 VAL 247 HA 0.04 0.02 0.34 -0.75 4.13 3.78 3ewdA1 VAL 247 HB 0.05 0.17 0.05 -0.04 2.12 2.35 3ewdA1 VAL 247 HG13 -0.02 -0.07 -0.10 -0.04 0.97 0.74 3ewdA1 VAL 247 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 3ewdA1 GLU 248 H 0.12 0.35 0.37 -0.55 8.60 8.89 3ewdA1 GLU 248 HA 0.06 0.23 0.83 -0.75 4.29 4.66 3ewdA1 GLU 248 HB2 0.38 -0.02 0.13 -0.04 2.09 2.53 3ewdA1 GLU 248 HB3 0.20 0.05 0.09 -0.04 1.99 2.30 3ewdA1 GLU 248 HG2 0.05 -0.03 0.09 -0.04 2.34 2.40 3ewdA1 GLU 248 HG3 0.09 -0.01 0.08 -0.04 2.34 2.46 3ewdA1 ARG 249 H 0.13 0.27 0.23 -0.55 8.46 8.55 3ewdA1 ARG 249 HA -0.00 0.24 0.82 -0.75 4.34 4.64 3ewdA1 ARG 249 HB2 0.02 -0.12 -0.07 -0.04 1.90 1.69 3ewdA1 ARG 249 HB3 -0.05 -0.04 -0.06 -0.04 1.80 1.60 3ewdA1 ARG 249 HG2 -0.05 0.10 -0.13 -0.04 1.67 1.56 3ewdA1 ARG 249 HG3 0.03 -0.02 -0.38 -0.04 1.67 1.26 3ewdA1 ARG 249 HD2 -0.19 -0.09 -0.19 -0.04 3.22 2.71 3ewdA1 ARG 249 HD3 -0.45 0.45 -0.13 -0.04 3.22 3.05 3ewdA1 ILE 250 H -0.02 0.69 0.25 -0.55 8.25 8.61 3ewdA1 ILE 250 HA 0.00 0.15 0.98 -0.75 4.18 4.56 3ewdA1 ILE 250 HB -0.02 0.00 -0.09 -0.04 1.89 1.74 3ewdA1 ILE 250 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.23 3ewdA1 ILE 250 HG13 -0.01 0.06 -0.55 -0.04 1.21 0.67 3ewdA1 ILE 250 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 3ewdA1 ILE 250 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 3ewdA1 GLY 251 H -0.02 0.62 0.04 -0.55 8.43 8.53 3ewdA1 GLY 251 HA2 -0.08 0.10 0.53 -0.51 4.01 4.06 3ewdA1 GLY 251 HA3 -0.19 -0.04 0.17 -0.51 4.01 3.45 3ewdA1 HIS 252 H -0.45 0.56 0.19 -0.55 8.41 8.17 3ewdA1 HIS 252 HA -0.12 0.04 0.36 -0.75 4.63 4.15 3ewdA1 HIS 252 HB2 -0.04 0.08 0.29 -0.04 3.26 3.55 3ewdA1 HIS 252 HB3 -0.06 -0.06 0.04 -0.04 3.20 3.07 3ewdA1 HIS 252 HD2 0.06 -0.00 -0.23 -0.04 6.97 6.75 3ewdA1 HIS 252 HE1 -0.13 -0.02 -0.08 -0.04 7.75 7.48 3ewdA1 GLY 253 H 0.10 0.39 0.05 -0.55 8.43 8.42 3ewdA1 GLY 253 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 3ewdA1 GLY 253 HA3 -0.00 0.12 0.14 -0.51 4.01 3.76 3ewdA1 ILE 254 H 0.03 0.04 -0.43 -0.55 8.25 7.34 3ewdA1 ILE 254 HA -0.00 0.12 0.22 -0.75 4.18 3.75 3ewdA1 ILE 254 HB -0.13 -0.01 0.06 -0.04 1.89 1.77 3ewdA1 ILE 254 HG12 -0.04 -0.11 0.09 -0.04 1.49 1.38 3ewdA1 ILE 254 HG13 -0.08 0.08 -0.02 -0.04 1.21 1.16 3ewdA1 ILE 254 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 3ewdA1 ILE 254 HD13 -0.18 0.01 -0.02 -0.04 0.88 0.65 3ewdA1 ARG 255 H -0.03 0.44 -0.21 -0.55 8.46 8.11 3ewdA1 ARG 255 HA -0.04 0.14 0.39 -0.75 4.34 4.07 3ewdA1 ARG 255 HB2 -0.02 -0.15 -0.01 -0.04 1.90 1.68 3ewdA1 ARG 255 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 3ewdA1 ARG 255 HG2 -0.04 0.08 -0.13 -0.04 1.67 1.54 3ewdA1 ARG 255 HG3 -0.04 0.15 -0.27 -0.04 1.67 1.46 3ewdA1 ARG 255 HD2 -0.03 0.00 -0.61 -0.04 3.22 2.54 3ewdA1 ARG 255 HD3 -0.01 -0.18 -0.31 -0.04 3.22 2.68 3ewdA1 VAL 256 H -0.03 0.59 -0.43 -0.55 8.24 7.82 3ewdA1 VAL 256 HA -0.06 -0.06 0.38 -0.75 4.13 3.64 3ewdA1 VAL 256 HB -0.03 0.18 0.03 -0.04 2.12 2.26 3ewdA1 VAL 256 HG13 -0.05 -0.01 -0.31 -0.04 0.97 0.55 3ewdA1 VAL 256 HG23 -0.06 -0.04 -0.03 -0.04 0.95 0.79 3ewdA1 ALA 257 H -0.02 0.47 -0.35 -0.55 8.40 7.95 3ewdA1 ALA 257 HA -0.01 0.06 0.22 -0.75 4.34 3.85 3ewdA1 ALA 257 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3ewdA1 GLU 258 H -0.02 0.46 -0.55 -0.55 8.60 7.94 3ewdA1 GLU 258 HA -0.01 0.11 0.51 -0.75 4.29 4.15 3ewdA1 GLU 258 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 3ewdA1 GLU 258 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 3ewdA1 GLU 258 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3ewdA1 GLU 258 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.20 3ewdA1 SER 259 H -0.01 0.60 -0.39 -0.55 8.46 8.11 3ewdA1 SER 259 HA 0.01 0.18 0.94 -0.75 4.49 4.86 3ewdA1 SER 259 HB2 0.04 0.11 -0.09 -0.04 3.95 3.97 3ewdA1 SER 259 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 3ewdA1 GLN 260 H 0.00 0.23 0.10 -0.55 8.47 8.26 3ewdA1 GLN 260 HA -0.01 0.16 0.51 -0.75 4.36 4.27 3ewdA1 GLN 260 HB2 -0.00 0.07 0.12 -0.04 2.15 2.29 3ewdA1 GLN 260 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 3ewdA1 GLN 260 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.38 3ewdA1 GLN 260 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 3ewdA1 GLN 260 HE21 -0.02 0.10 -0.00 -0.04 6.97 7.01 3ewdA1 GLN 260 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.63 3ewdA1 GLU 261 H 0.02 0.08 -0.17 -0.55 8.60 7.98 3ewdA1 GLU 261 HA 0.01 0.14 0.42 -0.75 4.29 4.10 3ewdA1 GLU 261 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 3ewdA1 GLU 261 HB3 0.10 -0.06 0.05 -0.04 1.99 2.03 3ewdA1 GLU 261 HG2 0.06 -0.01 -0.25 -0.04 2.34 2.11 3ewdA1 GLU 261 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 3ewdA1 LEU 262 H -0.04 0.10 -0.25 -0.55 8.37 7.63 3ewdA1 LEU 262 HA -0.18 0.05 0.35 -0.75 4.35 3.81 3ewdA1 LEU 262 HB2 -0.10 0.17 0.15 -0.04 1.64 1.82 3ewdA1 LEU 262 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.44 3ewdA1 LEU 262 HG -0.33 -0.06 -0.03 -0.04 1.64 1.19 3ewdA1 LEU 262 HD13 -0.20 -0.00 -0.06 -0.04 0.93 0.63 3ewdA1 LEU 262 HD23 -0.90 0.00 -0.12 -0.04 0.89 -0.16 3ewdA1 ILE 263 H -0.04 0.48 -0.13 -0.55 8.25 8.01 3ewdA1 ILE 263 HA -0.05 0.00 0.36 -0.75 4.18 3.74 3ewdA1 ILE 263 HB -0.03 0.04 0.11 -0.04 1.89 1.98 3ewdA1 ILE 263 HG12 -0.02 -0.10 -0.16 -0.04 1.49 1.17 3ewdA1 ILE 263 HG13 -0.03 0.29 0.01 -0.04 1.21 1.44 3ewdA1 ILE 263 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3ewdA1 ILE 263 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 3ewdA1 ASP 264 H -0.03 0.46 -0.22 -0.55 8.40 8.06 3ewdA1 ASP 264 HA -0.04 0.08 0.44 -0.75 4.63 4.36 3ewdA1 ASP 264 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 3ewdA1 ASP 264 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 3ewdA1 MET 265 H -0.05 0.46 -0.12 -0.55 8.47 8.21 3ewdA1 MET 265 HA -0.04 0.04 0.42 -0.75 4.52 4.18 3ewdA1 MET 265 HB2 -0.11 0.03 0.16 -0.04 2.15 2.19 3ewdA1 MET 265 HB3 -0.07 -0.02 -0.05 -0.04 2.03 1.85 3ewdA1 MET 265 HG2 -0.02 -0.00 0.00 -0.04 2.63 2.57 3ewdA1 MET 265 HG3 -0.03 0.26 0.04 -0.04 2.56 2.78 3ewdA1 MET 265 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.92 3ewdA1 VAL 266 H -0.07 0.58 -0.11 -0.55 8.24 8.09 3ewdA1 VAL 266 HA -0.06 0.01 0.36 -0.75 4.13 3.69 3ewdA1 VAL 266 HB -0.07 0.10 0.12 -0.04 2.12 2.23 3ewdA1 VAL 266 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3ewdA1 VAL 266 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.76 3ewdA1 LYS 267 H -0.07 0.48 -0.14 -0.55 8.42 8.14 3ewdA1 LYS 267 HA -0.10 0.04 0.47 -0.75 4.32 3.98 3ewdA1 LYS 267 HB2 -0.06 0.03 0.17 -0.04 1.87 1.97 3ewdA1 LYS 267 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 3ewdA1 LYS 267 HG2 -0.11 0.14 -0.16 -0.04 1.46 1.29 3ewdA1 LYS 267 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.28 3ewdA1 LYS 267 HD2 -0.05 0.00 -0.20 -0.04 1.69 1.39 3ewdA1 LYS 267 HD3 -0.05 -0.08 -0.10 -0.04 1.68 1.41 3ewdA1 LYS 267 HE2 -0.05 -0.08 -0.01 -0.04 2.99 2.80 3ewdA1 LYS 267 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 3ewdA1 GLU 268 H -0.05 0.56 -0.15 -0.55 8.60 8.42 3ewdA1 GLU 268 HA -0.04 0.02 0.32 -0.75 4.29 3.84 3ewdA1 GLU 268 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 3ewdA1 GLU 268 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 3ewdA1 GLU 268 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.27 3ewdA1 GLU 268 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.31 3ewdA1 LYS 269 H -0.04 0.45 -0.23 -0.55 8.42 8.04 3ewdA1 LYS 269 HA -0.02 0.09 0.66 -0.75 4.32 4.30 3ewdA1 LYS 269 HB2 -0.04 0.02 0.06 -0.04 1.87 1.87 3ewdA1 LYS 269 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 3ewdA1 LYS 269 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3ewdA1 LYS 269 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.33 3ewdA1 LYS 269 HD2 -0.03 -0.04 -0.13 -0.04 1.69 1.44 3ewdA1 LYS 269 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.61 3ewdA1 LYS 269 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3ewdA1 LYS 269 HE3 -0.01 -0.12 -0.11 -0.04 2.99 2.71 3ewdA1 ASN 270 H -0.06 0.36 -0.40 -0.55 8.53 7.89 3ewdA1 ASN 270 HA -0.10 0.03 0.31 -0.75 4.76 4.24 3ewdA1 ASN 270 HB2 -0.05 -0.03 -0.12 -0.04 2.88 2.64 3ewdA1 ASN 270 HB3 -0.03 0.12 0.21 -0.04 2.79 3.04 3ewdA1 ASN 270 HD21 -0.04 -0.05 0.02 -0.04 7.03 6.92 3ewdA1 ASN 270 HD22 -0.02 0.02 0.07 -0.04 7.74 7.76 3ewdA1 ILE 271 H -0.07 0.43 -0.02 -0.55 8.25 8.04 3ewdA1 ILE 271 HA -0.04 0.36 0.71 -0.75 4.18 4.46 3ewdA1 ILE 271 HB -0.06 -0.12 0.03 -0.04 1.89 1.70 3ewdA1 ILE 271 HG12 -0.01 0.21 -0.17 -0.04 1.49 1.48 3ewdA1 ILE 271 HG13 -0.03 0.04 -0.30 -0.04 1.21 0.88 3ewdA1 ILE 271 HG23 -0.03 -0.05 -0.39 -0.04 0.93 0.42 3ewdA1 ILE 271 HD13 -0.03 -0.06 -0.14 -0.04 0.88 0.61 3ewdA1 LEU 272 H -0.04 0.39 0.26 -0.55 8.37 8.42 3ewdA1 LEU 272 HA -0.10 0.32 0.81 -0.75 4.35 4.62 3ewdA1 LEU 272 HB2 -0.08 0.09 -0.12 -0.04 1.64 1.49 3ewdA1 LEU 272 HB3 -0.05 0.01 0.00 -0.04 1.64 1.55 3ewdA1 LEU 272 HG -0.01 0.01 -0.35 -0.04 1.64 1.25 3ewdA1 LEU 272 HD13 0.07 0.01 -0.37 -0.04 0.93 0.61 3ewdA1 LEU 272 HD23 -0.04 -0.06 -0.51 -0.04 0.89 0.24 3ewdA1 LEU 273 H -0.04 0.66 0.25 -0.55 8.37 8.70 3ewdA1 LEU 273 HA -0.04 0.11 0.76 -0.75 4.35 4.43 3ewdA1 LEU 273 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.64 3ewdA1 LEU 273 HB3 -0.02 0.15 -0.08 -0.04 1.64 1.65 3ewdA1 LEU 273 HG -0.04 0.15 -0.14 -0.04 1.64 1.57 3ewdA1 LEU 273 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3ewdA1 LEU 273 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.53 3ewdA1 GLU 274 H -0.07 0.79 0.16 -0.55 8.60 8.93 3ewdA1 GLU 274 HA -0.07 0.08 0.57 -0.75 4.29 4.11 3ewdA1 GLU 274 HB2 -0.07 -0.20 0.17 -0.04 2.09 1.95 3ewdA1 GLU 274 HB3 -0.05 -0.09 -0.09 -0.04 1.99 1.73 3ewdA1 GLU 274 HG2 -0.07 0.04 -0.22 -0.04 2.34 2.04 3ewdA1 GLU 274 HG3 -0.06 0.10 -0.25 -0.04 2.34 2.09 3ewdA1 VAL 275 H -0.09 0.55 0.22 -0.55 8.24 8.37 3ewdA1 VAL 275 HA -0.09 -0.00 0.62 -0.75 4.13 3.90 3ewdA1 VAL 275 HB -0.11 0.14 0.12 -0.04 2.12 2.22 3ewdA1 VAL 275 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.77 3ewdA1 VAL 275 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 3ewdA1 CYS 276 H -0.04 0.12 0.04 -0.55 8.50 8.07 3ewdA1 CYS 276 HA -0.17 0.44 0.87 -0.75 4.58 4.96 3ewdA1 CYS 276 HB2 0.01 -0.06 0.13 -0.04 2.97 3.00 3ewdA1 CYS 276 HB3 -0.05 -0.06 -0.06 -0.04 2.97 2.76 3ewdA1 PRO 277 HA -0.44 0.05 0.24 -0.51 4.44 3.78 3ewdA1 PRO 277 HB2 -0.31 0.01 0.08 -0.04 2.28 2.02 3ewdA1 PRO 277 HB3 -0.53 0.08 0.03 -0.04 2.02 1.56 3ewdA1 PRO 277 HG2 -0.43 0.10 0.01 -0.04 2.03 1.67 3ewdA1 PRO 277 HG3 -0.46 0.07 -0.04 -0.04 2.03 1.56 3ewdA1 PRO 277 HD2 -0.26 0.14 0.20 -0.04 3.68 3.72 3ewdA1 PRO 277 HD3 -0.27 0.31 -0.10 -0.04 3.65 3.56 3ewdA1 ILE 278 H -0.19 0.17 -0.06 -0.55 8.25 7.62 3ewdA1 ILE 278 HA -0.18 0.11 0.38 -0.75 4.18 3.73 3ewdA1 ILE 278 HB -0.14 -0.02 0.03 -0.04 1.89 1.72 3ewdA1 ILE 278 HG12 -0.11 0.07 -0.04 -0.04 1.49 1.38 3ewdA1 ILE 278 HG13 -0.15 -0.07 -0.03 -0.04 1.21 0.93 3ewdA1 ILE 278 HG23 -0.25 0.03 -0.16 -0.04 0.93 0.51 3ewdA1 ILE 278 HD13 -0.03 0.03 -0.21 -0.04 0.88 0.63 3ewdA1 SER 279 H -0.22 0.10 -0.26 -0.55 8.46 7.54 3ewdA1 SER 279 HA -0.96 0.08 0.42 -0.75 4.49 3.28 3ewdA1 SER 279 HB2 0.13 0.01 0.03 -0.04 3.95 4.08 3ewdA1 SER 279 HB3 0.01 0.14 0.03 -0.04 3.93 4.06 3ewdA1 ASN 280 H -0.06 0.51 -0.23 -0.55 8.53 8.20 3ewdA1 ASN 280 HA -0.12 -0.02 0.17 -0.75 4.76 4.04 3ewdA1 ASN 280 HB2 0.15 0.14 0.01 -0.04 2.88 3.13 3ewdA1 ASN 280 HB3 -0.06 0.01 -0.22 -0.04 2.79 2.48 3ewdA1 ASN 280 HD21 0.10 -0.08 -0.03 -0.04 7.03 6.98 3ewdA1 ASN 280 HD22 -0.17 -0.04 -0.12 -0.04 7.74 7.37 3ewdA1 VAL 281 H -0.08 0.35 -0.28 -0.55 8.24 7.68 3ewdA1 VAL 281 HA -0.04 0.18 0.44 -0.75 4.13 3.96 3ewdA1 VAL 281 HB -0.10 0.05 0.11 -0.04 2.12 2.14 3ewdA1 VAL 281 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 3ewdA1 VAL 281 HG23 -0.02 -0.00 -0.21 -0.04 0.95 0.67 3ewdA1 LEU 282 H -0.19 0.58 -0.03 -0.55 8.37 8.19 3ewdA1 LEU 282 HA -0.02 0.12 0.39 -0.75 4.35 4.08 3ewdA1 LEU 282 HB2 -0.32 -0.04 0.09 -0.04 1.64 1.34 3ewdA1 LEU 282 HB3 0.13 0.00 0.07 -0.04 1.64 1.80 3ewdA1 LEU 282 HG -0.19 0.03 0.06 -0.04 1.64 1.49 3ewdA1 LEU 282 HD13 -0.25 0.01 -0.06 -0.04 0.93 0.58 3ewdA1 LEU 282 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.69 3ewdA1 LEU 283 H -0.07 0.50 -0.32 -0.55 8.37 7.93 3ewdA1 LEU 283 HA 0.29 0.07 0.46 -0.75 4.35 4.41 3ewdA1 LEU 283 HB2 -0.13 0.17 -0.00 -0.04 1.64 1.64 3ewdA1 LEU 283 HB3 -0.07 -0.19 -0.04 -0.04 1.64 1.30 3ewdA1 LEU 283 HG -0.14 -0.01 -0.15 -0.04 1.64 1.31 3ewdA1 LEU 283 HD13 -0.10 0.03 -0.15 -0.04 0.93 0.68 3ewdA1 LEU 283 HD23 -0.59 -0.05 -0.08 -0.04 0.89 0.12 3ewdA1 LYS 284 H 0.00 0.45 -0.60 -0.55 8.42 7.72 3ewdA1 LYS 284 HA -0.01 0.19 0.31 -0.75 4.32 4.05 3ewdA1 LYS 284 HB2 0.04 0.06 -0.50 -0.04 1.87 1.43 3ewdA1 LYS 284 HB3 0.01 -0.10 0.21 -0.04 1.79 1.87 3ewdA1 LYS 284 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 3ewdA1 LYS 284 HG3 0.03 0.24 -0.05 -0.04 1.46 1.63 3ewdA1 LYS 284 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 3ewdA1 LYS 284 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 3ewdA1 LYS 284 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 3ewdA1 LYS 284 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 3ewdA1 ASN 285 H -0.06 0.43 -0.17 -0.55 8.53 8.19 3ewdA1 ASN 285 HA -0.06 0.12 0.98 -0.75 4.76 5.04 3ewdA1 ASN 285 HB2 -0.12 -0.06 0.06 -0.04 2.88 2.71 3ewdA1 ASN 285 HB3 -0.11 0.10 0.19 -0.04 2.79 2.93 3ewdA1 ASN 285 HD21 -0.13 -0.18 -0.10 -0.04 7.03 6.58 3ewdA1 ASN 285 HD22 -0.19 0.01 -0.12 -0.04 7.74 7.40 3ewdA1 ALA 286 H -0.06 0.44 -0.10 -0.55 8.40 8.14 3ewdA1 ALA 286 HA -0.10 0.14 0.30 -0.75 4.34 3.92 3ewdA1 ALA 286 HB3 -0.12 -0.01 -0.14 -0.04 1.41 1.09 3ewdA1 LYS 287 H -0.04 0.16 -0.01 -0.55 8.42 7.98 3ewdA1 LYS 287 HA -0.02 0.13 0.40 -0.75 4.32 4.07 3ewdA1 LYS 287 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 3ewdA1 LYS 287 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 3ewdA1 LYS 287 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 3ewdA1 LYS 287 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3ewdA1 LYS 287 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3ewdA1 LYS 287 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 3ewdA1 LYS 287 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3ewdA1 LYS 287 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ewdA1 SER 288 H -0.02 0.25 -0.06 -0.55 8.46 8.08 3ewdA1 SER 288 HA -0.04 0.21 0.41 -0.75 4.49 4.32 3ewdA1 SER 288 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 3ewdA1 SER 288 HB3 -0.00 0.22 -0.16 -0.04 3.93 3.94 3ewdA1 MET 289 H -0.17 0.24 0.11 -0.55 8.47 8.10 3ewdA1 MET 289 HA -0.04 0.05 0.44 -0.75 4.52 4.21 3ewdA1 MET 289 HB2 -0.41 0.01 0.10 -0.04 2.15 1.81 3ewdA1 MET 289 HB3 -0.87 0.06 0.03 -0.04 2.03 1.20 3ewdA1 MET 289 HG2 -0.33 0.01 -0.07 -0.04 2.63 2.20 3ewdA1 MET 289 HG3 -0.12 0.08 -0.14 -0.04 2.56 2.35 3ewdA1 MET 289 HE3 -0.19 0.02 -0.21 -0.04 2.10 1.69 3ewdA1 ASP 290 H -0.00 0.06 -0.18 -0.55 8.40 7.72 3ewdA1 ASP 290 HA 0.11 0.23 0.41 -0.75 4.63 4.61 3ewdA1 ASP 290 HB2 0.06 -0.11 -0.02 -0.04 2.71 2.59 3ewdA1 ASP 290 HB3 0.05 0.07 -0.08 -0.04 2.70 2.70 3ewdA1 THR 291 H 0.02 0.16 -0.62 -0.55 8.28 7.29 3ewdA1 THR 291 HA 0.03 0.28 0.86 -0.75 4.39 4.81 3ewdA1 THR 291 HB -0.00 0.03 0.12 -0.04 4.32 4.43 3ewdA1 THR 291 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 3ewdA1 HIS 292 H 0.11 0.46 -0.26 -0.55 8.41 8.17 3ewdA1 HIS 292 HA -0.02 0.07 0.46 -0.75 4.63 4.38 3ewdA1 HIS 292 HB2 -0.05 0.02 0.16 -0.04 3.26 3.35 3ewdA1 HIS 292 HB3 -0.00 0.02 0.12 -0.04 3.20 3.29 3ewdA1 HIS 292 HD2 -0.08 0.06 -0.03 -0.04 6.97 6.87 3ewdA1 HIS 292 HE1 -0.04 0.03 -0.08 -0.04 7.75 7.61 3ewdA1 PRO 293 HA 0.02 0.11 0.34 -0.51 4.44 4.39 3ewdA1 PRO 293 HB2 -0.05 0.00 0.01 -0.04 2.28 2.20 3ewdA1 PRO 293 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 3ewdA1 PRO 293 HG2 -0.23 -0.02 0.06 -0.04 2.03 1.80 3ewdA1 PRO 293 HG3 -0.14 0.10 0.10 -0.04 2.03 2.05 3ewdA1 PRO 293 HD2 -1.13 -0.00 0.19 -0.04 3.68 2.70 3ewdA1 PRO 293 HD3 -0.32 0.23 0.31 -0.04 3.65 3.83 3ewdA1 ILE 294 H 0.71 0.08 -0.50 -0.55 8.25 7.99 3ewdA1 ILE 294 HA 0.18 0.06 0.28 -0.75 4.18 3.94 3ewdA1 ILE 294 HB 0.09 -0.07 0.00 -0.04 1.89 1.88 3ewdA1 ILE 294 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 3ewdA1 ILE 294 HG13 0.08 0.02 0.00 -0.04 1.21 1.26 3ewdA1 ILE 294 HG23 0.03 0.02 -0.14 -0.04 0.93 0.81 3ewdA1 ILE 294 HD13 -0.31 -0.00 -0.12 -0.04 0.88 0.41 3ewdA1 ARG 295 H 0.24 0.37 -0.25 -0.55 8.46 8.27 3ewdA1 ARG 295 HA 0.29 0.07 0.48 -0.75 4.34 4.43 3ewdA1 ARG 295 HB2 0.15 0.02 0.09 -0.04 1.90 2.12 3ewdA1 ARG 295 HB3 0.10 0.04 0.07 -0.04 1.80 1.97 3ewdA1 ARG 295 HG2 -0.03 0.08 0.01 -0.04 1.67 1.69 3ewdA1 ARG 295 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 3ewdA1 ARG 295 HD2 -0.07 -0.00 -0.04 -0.04 3.22 3.07 3ewdA1 ARG 295 HD3 -0.02 -0.09 0.11 -0.04 3.22 3.18 3ewdA1 GLN 296 H 0.10 0.13 -0.14 -0.55 8.47 8.02 3ewdA1 GLN 296 HA 0.05 0.07 0.41 -0.75 4.36 4.14 3ewdA1 GLN 296 HB2 0.03 -0.00 0.09 -0.04 2.15 2.23 3ewdA1 GLN 296 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 3ewdA1 GLN 296 HG2 0.02 0.00 -0.25 -0.04 2.40 2.14 3ewdA1 GLN 296 HG3 0.02 -0.00 0.02 -0.04 2.39 2.38 3ewdA1 GLN 296 HE21 -0.00 0.34 0.08 -0.04 6.97 7.35 3ewdA1 GLN 296 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.57 3ewdA1 LEU 297 H 0.12 0.46 -0.21 -0.55 8.37 8.20 3ewdA1 LEU 297 HA 0.04 0.03 0.24 -0.75 4.35 3.91 3ewdA1 LEU 297 HB2 0.13 0.00 0.09 -0.04 1.64 1.82 3ewdA1 LEU 297 HB3 0.07 0.02 -0.11 -0.04 1.64 1.59 3ewdA1 LEU 297 HG 0.04 0.02 -0.00 -0.04 1.64 1.65 3ewdA1 LEU 297 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.75 3ewdA1 LEU 297 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 3ewdA1 TYR 298 H 0.31 0.57 -0.08 -0.55 8.29 8.54 3ewdA1 TYR 298 HA 0.18 0.17 0.44 -0.75 4.56 4.59 3ewdA1 TYR 298 HB2 0.35 -0.03 0.14 -0.04 3.06 3.48 3ewdA1 TYR 298 HB3 0.24 0.07 0.17 -0.04 2.98 3.41 3ewdA1 TYR 298 HD2 0.24 0.04 -0.02 -0.04 7.15 7.38 3ewdA1 TYR 298 HE2 0.07 -0.00 0.00 -0.04 6.85 6.88 3ewdA1 ASP 299 H 0.16 0.52 -0.25 -0.55 8.40 8.28 3ewdA1 ASP 299 HA -0.06 0.04 0.36 -0.75 4.63 4.21 3ewdA1 ASP 299 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 3ewdA1 ASP 299 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 3ewdA1 ALA 300 H 0.02 0.32 -0.46 -0.55 8.40 7.73 3ewdA1 ALA 300 HA -0.02 0.04 0.53 -0.75 4.34 4.13 3ewdA1 ALA 300 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 3ewdA1 GLY 301 H -0.07 0.41 -0.47 -0.55 8.43 7.75 3ewdA1 GLY 301 HA2 -0.11 0.03 0.25 -0.51 4.01 3.67 3ewdA1 GLY 301 HA3 -0.08 0.06 0.59 -0.51 4.01 4.07 3ewdA1 VAL 302 H -0.05 0.33 -0.11 -0.55 8.24 7.86 3ewdA1 VAL 302 HA -0.15 0.10 0.61 -0.75 4.13 3.94 3ewdA1 VAL 302 HB -0.00 -0.06 -0.11 -0.04 2.12 1.91 3ewdA1 VAL 302 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.68 3ewdA1 VAL 302 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 3ewdA1 LYS 303 H -0.31 0.24 0.12 -0.55 8.42 7.91 3ewdA1 LYS 303 HA -1.11 0.09 0.66 -0.75 4.32 3.21 3ewdA1 LYS 303 HB2 -0.37 0.12 0.04 -0.04 1.87 1.61 3ewdA1 LYS 303 HB3 -0.56 -0.04 -0.09 -0.04 1.79 1.07 3ewdA1 LYS 303 HG2 -1.97 -0.02 -0.01 -0.04 1.46 -0.58 3ewdA1 LYS 303 HG3 -0.67 0.05 0.01 -0.04 1.46 0.81 3ewdA1 LYS 303 HD2 -0.35 0.08 -0.11 -0.04 1.69 1.27 3ewdA1 LYS 303 HD3 -0.56 -0.03 -0.06 -0.04 1.68 0.99 3ewdA1 LYS 303 HE2 -0.66 -0.05 -0.01 -0.04 2.99 2.23 3ewdA1 LYS 303 HE3 -0.33 0.02 -0.01 -0.04 2.99 2.63 3ewdA1 VAL 304 H 0.35 0.32 0.22 -0.55 8.24 8.58 3ewdA1 VAL 304 HA 0.06 0.18 0.93 -0.75 4.13 4.54 3ewdA1 VAL 304 HB 0.08 -0.04 0.06 -0.04 2.12 2.17 3ewdA1 VAL 304 HG13 0.09 0.02 -0.34 -0.04 0.97 0.70 3ewdA1 VAL 304 HG23 0.34 0.01 -0.06 -0.04 0.95 1.20 3ewdA1 SER 305 H 0.03 0.46 0.37 -0.55 8.46 8.78 3ewdA1 SER 305 HA 0.10 0.23 0.83 -0.75 4.49 4.89 3ewdA1 SER 305 HB2 0.03 0.06 0.17 -0.04 3.95 4.16 3ewdA1 SER 305 HB3 0.09 0.09 -0.04 -0.04 3.93 4.03 3ewdA1 VAL 306 H -0.07 0.26 0.17 -0.55 8.24 8.05 3ewdA1 VAL 306 HA -0.26 0.23 0.87 -0.75 4.13 4.21 3ewdA1 VAL 306 HB -0.53 0.04 0.02 -0.04 2.12 1.61 3ewdA1 VAL 306 HG13 -0.81 -0.03 -0.15 -0.04 0.97 -0.06 3ewdA1 VAL 306 HG23 -0.50 0.01 -0.13 -0.04 0.95 0.29 3ewdA1 ASN 307 H -0.23 0.33 0.34 -0.55 8.53 8.43 3ewdA1 ASN 307 HA -0.09 0.09 0.83 -0.75 4.76 4.84 3ewdA1 ASN 307 HB2 -0.16 0.08 -0.21 -0.04 2.88 2.55 3ewdA1 ASN 307 HB3 -0.03 0.10 0.05 -0.04 2.79 2.87 3ewdA1 ASN 307 HD21 -0.08 0.03 -0.36 -0.04 7.03 6.58 3ewdA1 ASN 307 HD22 -0.14 0.39 -0.38 -0.04 7.74 7.56 3ewdA1 SER 308 H -0.02 0.18 0.13 -0.55 8.46 8.20 3ewdA1 SER 308 HA 0.00 0.08 0.53 -0.75 4.49 4.35 3ewdA1 SER 308 HB2 0.07 -0.01 -0.17 -0.04 3.95 3.80 3ewdA1 SER 308 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.76 3ewdA1 ASP 309 H 0.10 0.47 0.11 -0.55 8.40 8.52 3ewdA1 ASP 309 HA 0.36 0.07 0.23 -0.75 4.63 4.54 3ewdA1 ASP 309 HB2 0.08 -0.03 -0.34 -0.04 2.71 2.39 3ewdA1 ASP 309 HB3 0.36 0.01 0.28 -0.04 2.70 3.32 3ewdA1 ASP 310 H 0.19 0.47 0.05 -0.55 8.40 8.57 3ewdA1 ASP 310 HA -0.04 0.25 0.91 -0.75 4.63 5.00 3ewdA1 ASP 310 HB2 -1.03 -0.01 0.17 -0.04 2.71 1.80 3ewdA1 ASP 310 HB3 -0.32 0.01 0.16 -0.04 2.70 2.51 3ewdA1 PRO 311 HA 0.01 -0.02 0.21 -0.51 4.44 4.12 3ewdA1 PRO 311 HB2 -0.06 -0.00 0.05 -0.04 2.28 2.22 3ewdA1 PRO 311 HB3 0.01 0.30 0.16 -0.04 2.02 2.46 3ewdA1 PRO 311 HG2 0.07 0.08 -0.05 -0.04 2.03 2.08 3ewdA1 PRO 311 HG3 0.05 -0.09 -0.13 -0.04 2.03 1.83 3ewdA1 PRO 311 HD2 -0.00 0.20 -0.02 -0.04 3.68 3.82 3ewdA1 PRO 311 HD3 0.06 0.06 -0.52 -0.04 3.65 3.21 3ewdA1 GLY 312 H -0.45 0.67 -0.11 -0.55 8.43 7.99 3ewdA1 GLY 312 HA2 -0.58 0.32 0.59 -0.51 4.01 3.83 3ewdA1 GLY 312 HA3 -1.90 0.01 0.12 -0.51 4.01 1.73 3ewdA1 MET 313 H -0.50 0.22 -0.00 -0.55 8.47 7.64 3ewdA1 MET 313 HA -0.15 0.11 0.55 -0.75 4.52 4.27 3ewdA1 MET 313 HB2 -0.75 0.04 0.08 -0.04 2.15 1.47 3ewdA1 MET 313 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.94 3ewdA1 MET 313 HG2 -0.24 -0.04 0.06 -0.04 2.63 2.37 3ewdA1 MET 313 HG3 -0.19 -0.03 -0.00 -0.04 2.56 2.30 3ewdA1 MET 313 HE3 -0.38 0.00 -0.11 -0.04 2.10 1.58 3ewdA1 PHE 314 H -0.35 0.32 -0.32 -0.55 8.34 7.44 3ewdA1 PHE 314 HA 0.10 0.19 0.53 -0.75 4.62 4.68 3ewdA1 PHE 314 HB2 0.02 -0.07 -0.16 -0.04 3.15 2.90 3ewdA1 PHE 314 HB3 0.05 0.05 -0.04 -0.04 3.06 3.07 3ewdA1 PHE 314 HD2 0.10 0.09 -0.28 -0.04 7.28 7.16 3ewdA1 PHE 314 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 3ewdA1 PHE 314 HZ -0.26 -0.04 -0.04 -0.04 7.32 6.94 3ewdA1 LEU 315 H 0.00 0.18 -0.39 -0.55 8.37 7.62 3ewdA1 LEU 315 HA 0.06 0.10 0.42 -0.75 4.35 4.18 3ewdA1 LEU 315 HB2 0.10 0.16 0.15 -0.04 1.64 2.01 3ewdA1 LEU 315 HB3 0.10 -0.11 0.21 -0.04 1.64 1.80 3ewdA1 LEU 315 HG 0.09 0.01 -0.26 -0.04 1.64 1.44 3ewdA1 LEU 315 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.96 3ewdA1 LEU 315 HD23 0.12 -0.02 0.06 -0.04 0.89 1.01 3ewdA1 THR 316 H 0.08 0.38 0.12 -0.55 8.28 8.31 3ewdA1 THR 316 HA 0.09 0.18 0.78 -0.75 4.39 4.69 3ewdA1 THR 316 HB 0.10 -0.06 0.08 -0.04 4.32 4.39 3ewdA1 THR 316 HG23 0.12 0.06 -0.22 -0.04 1.22 1.14 3ewdA1 ASN 317 H 0.10 0.16 0.17 -0.55 8.53 8.42 3ewdA1 ASN 317 HA 0.06 0.19 0.57 -0.75 4.76 4.82 3ewdA1 ASN 317 HB2 0.05 -0.00 0.13 -0.04 2.88 3.01 3ewdA1 ASN 317 HB3 0.05 0.13 -0.06 -0.04 2.79 2.87 3ewdA1 ASN 317 HD21 0.10 0.07 -0.06 -0.04 7.03 7.11 3ewdA1 ASN 317 HD22 0.07 0.05 -0.13 -0.04 7.74 7.69 3ewdA1 ILE 318 H 0.04 0.29 0.10 -0.55 8.25 8.13 3ewdA1 ILE 318 HA -0.00 -0.02 0.12 -0.75 4.18 3.52 3ewdA1 ILE 318 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 3ewdA1 ILE 318 HG12 0.08 0.14 -0.10 -0.04 1.49 1.57 3ewdA1 ILE 318 HG13 0.20 0.04 -0.24 -0.04 1.21 1.17 3ewdA1 ILE 318 HG23 0.03 0.06 -0.03 -0.04 0.93 0.95 3ewdA1 ILE 318 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.60 3ewdA1 ASN 319 H 0.10 0.12 -0.23 -0.55 8.53 7.98 3ewdA1 ASN 319 HA 0.07 0.13 0.40 -0.75 4.76 4.60 3ewdA1 ASN 319 HB2 0.28 -0.04 0.02 -0.04 2.88 3.10 3ewdA1 ASN 319 HB3 0.27 0.01 0.04 -0.04 2.79 3.06 3ewdA1 ASN 319 HD21 0.04 0.52 0.13 -0.04 7.03 7.68 3ewdA1 ASN 319 HD22 0.13 -0.11 0.04 -0.04 7.74 7.75 3ewdA1 ASP 320 H 0.14 0.23 -0.26 -0.55 8.40 7.97 3ewdA1 ASP 320 HA 0.21 0.09 0.58 -0.75 4.63 4.76 3ewdA1 ASP 320 HB2 0.07 0.07 0.11 -0.04 2.71 2.93 3ewdA1 ASP 320 HB3 0.10 0.03 0.02 -0.04 2.70 2.81 3ewdA1 ASP 321 H -0.09 0.28 -0.17 -0.55 8.40 7.87 3ewdA1 ASP 321 HA -0.22 -0.02 0.53 -0.75 4.63 4.16 3ewdA1 ASP 321 HB2 -0.33 0.19 0.05 -0.04 2.71 2.58 3ewdA1 ASP 321 HB3 -0.39 -0.02 0.03 -0.04 2.70 2.28 3ewdA1 TYR 322 H -0.39 0.36 -0.16 -0.55 8.29 7.55 3ewdA1 TYR 322 HA -0.93 0.01 0.36 -0.75 4.56 3.25 3ewdA1 TYR 322 HB2 -0.94 0.09 0.10 -0.04 3.06 2.27 3ewdA1 TYR 322 HB3 -1.77 0.01 -0.05 -0.04 2.98 1.13 3ewdA1 TYR 322 HD2 -1.68 0.02 -0.07 -0.04 7.15 5.37 3ewdA1 TYR 322 HE2 -0.39 -0.01 -0.08 -0.04 6.85 6.33 3ewdA1 GLU 323 H -0.54 0.50 -0.19 -0.55 8.60 7.82 3ewdA1 GLU 323 HA -0.16 0.03 0.43 -0.75 4.29 3.83 3ewdA1 GLU 323 HB2 -0.20 0.02 0.11 -0.04 2.09 1.97 3ewdA1 GLU 323 HB3 -0.03 0.11 0.24 -0.04 1.99 2.27 3ewdA1 GLU 323 HG2 0.35 -0.02 -0.02 -0.04 2.34 2.61 3ewdA1 GLU 323 HG3 0.20 -0.01 -0.37 -0.04 2.34 2.13 3ewdA1 GLU 324 H -0.10 0.58 -0.09 -0.55 8.60 8.45 3ewdA1 GLU 324 HA 0.20 0.01 0.44 -0.75 4.29 4.19 3ewdA1 GLU 324 HB2 -0.14 0.10 0.12 -0.04 2.09 2.13 3ewdA1 GLU 324 HB3 -0.09 -0.08 -0.06 -0.04 1.99 1.72 3ewdA1 GLU 324 HG2 0.01 0.18 0.07 -0.04 2.34 2.56 3ewdA1 GLU 324 HG3 -0.07 -0.09 -0.02 -0.04 2.34 2.12 3ewdA1 LEU 325 H -0.18 0.54 -0.19 -0.55 8.37 7.99 3ewdA1 LEU 325 HA 0.02 0.02 0.49 -0.75 4.35 4.12 3ewdA1 LEU 325 HB2 -0.12 0.12 0.06 -0.04 1.64 1.66 3ewdA1 LEU 325 HB3 -0.14 -0.03 -0.10 -0.04 1.64 1.33 3ewdA1 LEU 325 HG -0.38 0.16 0.02 -0.04 1.64 1.40 3ewdA1 LEU 325 HD13 -0.66 -0.02 -0.13 -0.04 0.93 0.08 3ewdA1 LEU 325 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.39 3ewdA1 TYR 326 H 0.16 0.57 -0.14 -0.55 8.29 8.33 3ewdA1 TYR 326 HA 0.14 0.12 0.53 -0.75 4.56 4.61 3ewdA1 TYR 326 HB2 0.15 -0.02 0.04 -0.04 3.06 3.19 3ewdA1 TYR 326 HB3 0.11 0.06 0.20 -0.04 2.98 3.30 3ewdA1 TYR 326 HD2 0.26 0.11 -0.03 -0.04 7.15 7.44 3ewdA1 TYR 326 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.85 3ewdA1 THR 327 H 0.25 0.69 0.03 -0.55 8.28 8.70 3ewdA1 THR 327 HA -0.17 0.06 0.37 -0.75 4.39 3.90 3ewdA1 THR 327 HB 0.17 0.09 0.17 -0.04 4.32 4.71 3ewdA1 THR 327 HG23 -0.21 -0.02 -0.10 -0.04 1.22 0.85 3ewdA1 HIS 328 H 0.18 0.59 -0.10 -0.55 8.41 8.54 3ewdA1 HIS 328 HA -0.01 0.17 0.67 -0.75 4.63 4.70 3ewdA1 HIS 328 HB2 0.01 0.16 -0.00 -0.04 3.26 3.39 3ewdA1 HIS 328 HB3 0.01 -0.08 -0.20 -0.04 3.20 2.89 3ewdA1 HIS 328 HD2 0.02 0.05 0.10 -0.04 6.97 7.10 3ewdA1 HIS 328 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 3ewdA1 LEU 329 H 0.11 0.32 -0.11 -0.55 8.37 8.15 3ewdA1 LEU 329 HA 0.03 0.25 1.01 -0.75 4.35 4.88 3ewdA1 LEU 329 HB2 0.36 0.04 0.11 -0.04 1.64 2.11 3ewdA1 LEU 329 HB3 0.17 -0.05 0.15 -0.04 1.64 1.86 3ewdA1 LEU 329 HG 0.14 -0.11 -0.36 -0.04 1.64 1.27 3ewdA1 LEU 329 HD13 0.17 -0.04 0.01 -0.04 0.93 1.04 3ewdA1 LEU 329 HD23 0.09 0.05 0.03 -0.04 0.89 1.02 3ewdA1 ASN 330 H -0.09 0.28 -0.12 -0.55 8.53 8.06 3ewdA1 ASN 330 HA -0.23 0.17 0.37 -0.75 4.76 4.31 3ewdA1 ASN 330 HB2 -0.16 0.09 -0.03 -0.04 2.88 2.74 3ewdA1 ASN 330 HB3 -0.14 -0.07 0.13 -0.04 2.79 2.67 3ewdA1 ASN 330 HD21 -0.12 0.01 -0.08 -0.04 7.03 6.80 3ewdA1 ASN 330 HD22 -0.22 0.09 0.01 -0.04 7.74 7.57 3ewdA1 PHE 331 H 0.17 0.22 -0.31 -0.55 8.34 7.87 3ewdA1 PHE 331 HA -0.25 0.06 0.56 -0.75 4.62 4.25 3ewdA1 PHE 331 HB2 -0.17 -0.05 -0.25 -0.04 3.15 2.64 3ewdA1 PHE 331 HB3 -0.83 -0.03 -0.09 -0.04 3.06 2.07 3ewdA1 PHE 331 HD2 -0.33 0.03 -0.08 -0.04 7.28 6.87 3ewdA1 PHE 331 HE2 -0.49 -0.01 -0.07 -0.04 7.38 6.77 3ewdA1 PHE 331 HZ -0.02 0.04 -0.28 -0.04 7.32 7.01 3ewdA1 THR 332 H -0.29 0.05 0.20 -0.55 8.28 7.69 3ewdA1 THR 332 HA -0.02 0.27 0.76 -0.75 4.39 4.64 3ewdA1 THR 332 HB -0.07 -0.02 0.15 -0.04 4.32 4.35 3ewdA1 THR 332 HG23 -0.08 0.07 -0.02 -0.04 1.22 1.15 3ewdA1 LEU 333 H 0.00 0.24 0.16 -0.55 8.37 8.23 3ewdA1 LEU 333 HA 0.16 0.11 0.46 -0.75 4.35 4.33 3ewdA1 LEU 333 HB2 0.03 0.01 0.13 -0.04 1.64 1.78 3ewdA1 LEU 333 HB3 0.09 0.07 -0.03 -0.04 1.64 1.73 3ewdA1 LEU 333 HG 0.19 -0.04 0.05 -0.04 1.64 1.81 3ewdA1 LEU 333 HD13 0.03 0.04 0.03 -0.04 0.93 0.99 3ewdA1 LEU 333 HD23 0.33 0.01 -0.03 -0.04 0.89 1.16 3ewdA1 GLU 334 H -0.13 0.12 -0.11 -0.55 8.60 7.93 3ewdA1 GLU 334 HA -0.33 0.13 0.47 -0.75 4.29 3.80 3ewdA1 GLU 334 HB2 -0.25 -0.06 0.06 -0.04 2.09 1.80 3ewdA1 GLU 334 HB3 -0.49 0.08 -0.13 -0.04 1.99 1.40 3ewdA1 GLU 334 HG2 -0.72 0.04 0.05 -0.04 2.34 1.66 3ewdA1 GLU 334 HG3 -0.26 0.00 0.03 -0.04 2.34 2.07 3ewdA1 ASP 335 H -0.19 0.03 -0.24 -0.55 8.40 7.45 3ewdA1 ASP 335 HA -0.02 0.11 0.44 -0.75 4.63 4.41 3ewdA1 ASP 335 HB2 -0.35 0.12 0.17 -0.04 2.71 2.60 3ewdA1 ASP 335 HB3 -0.22 0.05 0.00 -0.04 2.70 2.49 3ewdA1 PHE 336 H -0.20 0.45 -0.21 -0.55 8.34 7.82 3ewdA1 PHE 336 HA 0.01 -0.02 0.36 -0.75 4.62 4.21 3ewdA1 PHE 336 HB2 0.03 0.13 0.15 -0.04 3.15 3.42 3ewdA1 PHE 336 HB3 0.02 0.00 -0.00 -0.04 3.06 3.03 3ewdA1 PHE 336 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.11 3ewdA1 PHE 336 HE2 -0.46 -0.02 -0.16 -0.04 7.38 6.70 3ewdA1 PHE 336 HZ -0.18 -0.03 -0.14 -0.04 7.32 6.92 3ewdA1 MET 337 H 0.12 0.47 -0.15 -0.55 8.47 8.37 3ewdA1 MET 337 HA 0.21 0.08 0.41 -0.75 4.52 4.46 3ewdA1 MET 337 HB2 0.29 0.04 0.18 -0.04 2.15 2.62 3ewdA1 MET 337 HB3 0.36 -0.00 -0.01 -0.04 2.03 2.34 3ewdA1 MET 337 HG2 0.17 0.04 0.01 -0.04 2.63 2.81 3ewdA1 MET 337 HG3 0.27 -0.06 -0.07 -0.04 2.56 2.66 3ewdA1 MET 337 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.91 3ewdA1 LYS 338 H 0.00 0.54 -0.10 -0.55 8.42 8.30 3ewdA1 LYS 338 HA -0.19 0.04 0.48 -0.75 4.32 3.90 3ewdA1 LYS 338 HB2 -0.31 0.09 0.19 -0.04 1.87 1.80 3ewdA1 LYS 338 HB3 -0.81 -0.02 0.05 -0.04 1.79 0.97 3ewdA1 LYS 338 HG2 0.13 -0.03 0.05 -0.04 1.46 1.57 3ewdA1 LYS 338 HG3 0.01 0.16 0.12 -0.04 1.46 1.70 3ewdA1 LYS 338 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 3ewdA1 LYS 338 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.43 3ewdA1 LYS 338 HE2 -0.13 0.04 0.01 -0.04 2.99 2.86 3ewdA1 LYS 338 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 3ewdA1 MET 339 H -0.16 0.48 -0.17 -0.55 8.47 8.06 3ewdA1 MET 339 HA -0.12 0.10 0.61 -0.75 4.52 4.35 3ewdA1 MET 339 HB2 0.07 0.06 0.20 -0.04 2.15 2.45 3ewdA1 MET 339 HB3 0.08 -0.17 0.13 -0.04 2.03 2.03 3ewdA1 MET 339 HG2 0.31 0.16 0.13 -0.04 2.63 3.18 3ewdA1 MET 339 HG3 -0.06 0.12 0.08 -0.04 2.56 2.66 3ewdA1 MET 339 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.06 3ewdA1 ASN 340 H 0.05 0.57 -0.02 -0.55 8.53 8.58 3ewdA1 ASN 340 HA 0.02 -0.01 0.72 -0.75 4.76 4.73 3ewdA1 ASN 340 HB2 0.21 0.14 0.19 -0.04 2.88 3.39 3ewdA1 ASN 340 HB3 0.20 0.07 0.12 -0.04 2.79 3.14 3ewdA1 ASN 340 HD21 0.04 -0.13 -0.04 -0.04 7.03 6.87 3ewdA1 ASN 340 HD22 0.10 0.22 -0.04 -0.04 7.74 7.98 3ewdA1 GLU 341 H -0.11 0.52 -0.15 -0.55 8.60 8.31 3ewdA1 GLU 341 HA -0.64 0.04 0.66 -0.75 4.29 3.59 3ewdA1 GLU 341 HB2 -0.17 0.05 0.12 -0.04 2.09 2.05 3ewdA1 GLU 341 HB3 -0.18 0.05 0.13 -0.04 1.99 1.95 3ewdA1 GLU 341 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.14 3ewdA1 GLU 341 HG3 -0.36 -0.05 0.09 -0.04 2.34 1.98 3ewdA1 TRP 342 H -0.16 0.56 -0.04 -0.55 7.97 7.77 3ewdA1 TRP 342 HA -0.04 0.05 0.59 -0.75 4.62 4.47 3ewdA1 TRP 342 HB2 0.02 0.12 0.16 -0.04 3.23 3.48 3ewdA1 TRP 342 HB3 -0.00 -0.06 -0.08 -0.04 3.23 3.05 3ewdA1 TRP 342 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 3ewdA1 TRP 342 HE1 0.05 -0.03 -0.00 -0.04 10.20 10.18 3ewdA1 TRP 342 HE3 0.09 0.21 0.16 -0.04 7.59 8.02 3ewdA1 TRP 342 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 3ewdA1 TRP 342 HZ3 0.35 -0.03 0.12 -0.04 7.13 7.53 3ewdA1 TRP 342 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 3ewdA1 ALA 343 H 0.12 0.60 -0.12 -0.55 8.40 8.46 3ewdA1 ALA 343 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 3ewdA1 ALA 343 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 3ewdA1 LEU 344 H -0.13 0.64 -0.06 -0.55 8.37 8.28 3ewdA1 LEU 344 HA -0.09 -0.07 0.49 -0.75 4.35 3.93 3ewdA1 LEU 344 HB2 -0.37 0.01 0.11 -0.04 1.64 1.35 3ewdA1 LEU 344 HB3 -0.32 0.16 0.16 -0.04 1.64 1.60 3ewdA1 LEU 344 HG -0.12 0.03 -0.31 -0.04 1.64 1.20 3ewdA1 LEU 344 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 3ewdA1 LEU 344 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.47 3ewdA1 GLU 345 H -0.03 0.61 -0.14 -0.55 8.60 8.49 3ewdA1 GLU 345 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 3ewdA1 GLU 345 HB2 0.08 0.09 0.15 -0.04 2.09 2.37 3ewdA1 GLU 345 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 3ewdA1 GLU 345 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3ewdA1 GLU 345 HG3 -0.02 0.08 0.09 -0.04 2.34 2.45 3ewdA1 LYS 346 H -0.00 0.34 -0.34 -0.55 8.42 7.86 3ewdA1 LYS 346 HA 0.01 0.17 0.61 -0.75 4.32 4.36 3ewdA1 LYS 346 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.75 3ewdA1 LYS 346 HB3 -0.07 -0.10 0.04 -0.04 1.79 1.62 3ewdA1 LYS 346 HG2 0.00 0.00 -0.12 -0.04 1.46 1.31 3ewdA1 LYS 346 HG3 -0.04 -0.14 -0.10 -0.04 1.46 1.15 3ewdA1 LYS 346 HD2 0.01 0.04 -0.03 -0.04 1.69 1.68 3ewdA1 LYS 346 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 3ewdA1 LYS 346 HE2 -0.03 -0.21 0.12 -0.04 2.99 2.83 3ewdA1 LYS 346 HE3 0.01 -0.13 0.03 -0.04 2.99 2.86 3ewdA1 SER 347 H -0.05 0.27 -0.43 -0.55 8.46 7.70 3ewdA1 SER 347 HA -0.22 -0.10 0.35 -0.75 4.49 3.77 3ewdA1 SER 347 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 3ewdA1 SER 347 HB3 -0.03 0.29 0.11 -0.04 3.93 4.26 3ewdA1 PHE 348 H -0.06 0.00 0.09 -0.55 8.34 7.82 3ewdA1 PHE 348 HA 0.02 0.24 0.66 -0.75 4.62 4.79 3ewdA1 PHE 348 HB2 0.05 -0.18 -0.03 -0.04 3.15 2.94 3ewdA1 PHE 348 HB3 0.05 0.25 0.19 -0.04 3.06 3.51 3ewdA1 PHE 348 HD2 0.04 0.02 -0.19 -0.04 7.28 7.11 3ewdA1 PHE 348 HE2 0.02 -0.06 -0.15 -0.04 7.38 7.15 3ewdA1 PHE 348 HZ 0.02 -0.03 -0.27 -0.04 7.32 6.99 3ewdA1 MET 349 H 0.09 -0.06 -0.30 -0.55 8.47 7.65 3ewdA1 MET 349 HA 0.10 0.11 0.46 -0.75 4.52 4.44 3ewdA1 MET 349 HB2 0.03 0.05 -0.10 -0.04 2.15 2.09 3ewdA1 MET 349 HB3 0.05 -0.08 0.04 -0.04 2.03 2.01 3ewdA1 MET 349 HG2 0.09 0.01 -0.09 -0.04 2.63 2.61 3ewdA1 MET 349 HG3 0.05 -0.06 -0.08 -0.04 2.56 2.43 3ewdA1 MET 349 HE3 0.05 -0.04 -0.25 -0.04 2.10 1.83 3ewdA1 ASP 350 H 0.05 0.07 0.14 -0.55 8.40 8.11 3ewdA1 ASP 350 HA 0.04 0.15 0.37 -0.75 4.63 4.43 3ewdA1 ASP 350 HB2 0.04 0.13 0.19 -0.04 2.71 3.03 3ewdA1 ASP 350 HB3 0.02 -0.13 0.15 -0.04 2.70 2.70 3ewdA1 SER 351 H 0.02 0.21 0.20 -0.55 8.46 8.34 3ewdA1 SER 351 HA 0.01 0.17 0.41 -0.75 4.49 4.33 3ewdA1 SER 351 HB2 0.01 0.04 0.08 -0.04 3.95 4.05 3ewdA1 SER 351 HB3 0.02 0.10 0.17 -0.04 3.93 4.18 3ewdA1 ASN 352 H 0.01 0.08 -0.19 -0.55 8.53 7.88 3ewdA1 ASN 352 HA -0.01 0.10 0.50 -0.75 4.76 4.59 3ewdA1 ASN 352 HB2 0.00 -0.01 0.03 -0.04 2.88 2.85 3ewdA1 ASN 352 HB3 -0.00 0.05 0.02 -0.04 2.79 2.81 3ewdA1 ASN 352 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 3ewdA1 ASN 352 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3ewdA1 ILE 353 H -0.01 0.17 -0.29 -0.55 8.25 7.58 3ewdA1 ILE 353 HA -0.10 0.08 0.48 -0.75 4.18 3.89 3ewdA1 ILE 353 HB -0.02 0.07 0.07 -0.04 1.89 1.97 3ewdA1 ILE 353 HG12 -0.03 0.06 0.02 -0.04 1.49 1.51 3ewdA1 ILE 353 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.06 3ewdA1 ILE 353 HG23 -0.23 0.01 -0.17 -0.04 0.93 0.50 3ewdA1 ILE 353 HD13 0.07 -0.01 0.03 -0.04 0.88 0.93 3ewdA1 LYS 354 H -0.02 0.48 -0.13 -0.55 8.42 8.19 3ewdA1 LYS 354 HA -0.04 0.00 0.41 -0.75 4.32 3.94 3ewdA1 LYS 354 HB2 -0.01 0.02 0.09 -0.04 1.87 1.94 3ewdA1 LYS 354 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.72 3ewdA1 LYS 354 HG2 -0.02 -0.14 -0.08 -0.04 1.46 1.19 3ewdA1 LYS 354 HG3 0.00 0.12 -0.23 -0.04 1.46 1.31 3ewdA1 LYS 354 HD2 -0.01 0.35 0.06 -0.04 1.69 2.04 3ewdA1 LYS 354 HD3 0.01 -0.18 -0.10 -0.04 1.68 1.36 3ewdA1 LYS 354 HE2 0.04 0.14 -0.19 -0.04 2.99 2.94 3ewdA1 LYS 354 HE3 0.01 -0.16 -0.04 -0.04 2.99 2.77 3ewdA1 ASP 355 H -0.02 0.70 -0.13 -0.55 8.40 8.41 3ewdA1 ASP 355 HA -0.00 0.01 0.48 -0.75 4.63 4.36 3ewdA1 ASP 355 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 3ewdA1 ASP 355 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 3ewdA1 LYS 356 H -0.04 0.41 -0.29 -0.55 8.42 7.94 3ewdA1 LYS 356 HA -0.03 0.00 0.38 -0.75 4.32 3.93 3ewdA1 LYS 356 HB2 -0.09 0.10 0.20 -0.04 1.87 2.04 3ewdA1 LYS 356 HB3 -0.03 0.00 -0.04 -0.04 1.79 1.69 3ewdA1 LYS 356 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.41 3ewdA1 LYS 356 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 3ewdA1 LYS 356 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 3ewdA1 LYS 356 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 3ewdA1 LYS 356 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ewdA1 LYS 356 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 3ewdA1 ILE 357 H -0.04 0.53 -0.07 -0.55 8.25 8.12 3ewdA1 ILE 357 HA 0.15 0.04 0.39 -0.75 4.18 4.00 3ewdA1 ILE 357 HB 0.03 0.08 0.12 -0.04 1.89 2.08 3ewdA1 ILE 357 HG12 0.16 0.03 -0.03 -0.04 1.49 1.61 3ewdA1 ILE 357 HG13 -0.19 0.05 0.04 -0.04 1.21 1.06 3ewdA1 ILE 357 HG23 0.29 -0.02 -0.15 -0.04 0.93 1.01 3ewdA1 ILE 357 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 3ewdA1 LYS 358 H 0.04 0.58 -0.23 -0.55 8.42 8.25 3ewdA1 LYS 358 HA 0.24 -0.03 0.29 -0.75 4.32 4.07 3ewdA1 LYS 358 HB2 0.02 0.20 0.12 -0.04 1.87 2.16 3ewdA1 LYS 358 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 3ewdA1 LYS 358 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3ewdA1 LYS 358 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 3ewdA1 LYS 358 HD2 0.07 -0.01 -0.33 -0.04 1.69 1.38 3ewdA1 LYS 358 HD3 0.15 -0.03 -0.04 -0.04 1.68 1.72 3ewdA1 LYS 358 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 3ewdA1 LYS 358 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.87 3ewdA1 ASN 359 H 0.01 0.52 -0.14 -0.55 8.53 8.37 3ewdA1 ASN 359 HA -0.01 -0.03 0.41 -0.75 4.76 4.37 3ewdA1 ASN 359 HB2 -0.04 0.16 0.19 -0.04 2.88 3.15 3ewdA1 ASN 359 HB3 -0.04 -0.08 0.00 -0.04 2.79 2.63 3ewdA1 ASN 359 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.87 3ewdA1 ASN 359 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 3ewdA1 LEU 360 H -0.13 0.63 -0.09 -0.55 8.37 8.24 3ewdA1 LEU 360 HA -0.29 0.01 0.53 -0.75 4.35 3.84 3ewdA1 LEU 360 HB2 -0.41 0.11 0.15 -0.04 1.64 1.45 3ewdA1 LEU 360 HB3 -1.96 -0.00 -0.04 -0.04 1.64 -0.41 3ewdA1 LEU 360 HG -0.40 -0.02 0.04 -0.04 1.64 1.21 3ewdA1 LEU 360 HD13 -0.13 -0.01 -0.00 -0.04 0.93 0.74 3ewdA1 LEU 360 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 3ewdA1 TYR 361 H -0.05 0.42 -0.13 -0.55 8.29 7.98 3ewdA1 TYR 361 HA -0.21 0.20 0.97 -0.75 4.56 4.77 3ewdA1 TYR 361 HB2 -0.36 0.04 -0.00 -0.04 3.06 2.70 3ewdA1 TYR 361 HB3 -0.68 -0.01 0.06 -0.04 2.98 2.31 3ewdA1 TYR 361 HD2 -0.11 0.04 -0.01 -0.04 7.15 7.03 3ewdA1 TYR 361 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 3ewdA1 PHE 362 H 0.14 0.65 0.20 -0.55 8.34 8.77 3ewdA1 PHE 362 HA -0.01 0.08 0.86 -0.75 4.62 4.79 3ewdA1 PHE 362 HB2 -0.00 0.03 0.14 -0.04 3.15 3.28 3ewdA1 PHE 362 HB3 -0.03 -0.04 0.18 -0.04 3.06 3.13 3ewdA1 PHE 362 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 3ewdA1 PHE 362 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 3ewdA1 PHE 362 HZ -0.07 0.22 -0.03 -0.04 7.32 7.40 3ewdA1 LYS 363 H -0.02 0.14 -0.18 -0.55 8.42 7.80 3ewdA1 LYS 363 HA 0.01 0.11 0.39 -0.75 4.32 4.07 3ewdA1 LYS 363 HB2 -0.03 0.18 0.11 -0.04 1.87 2.09 3ewdA1 LYS 363 HB3 -0.03 -0.09 0.01 -0.04 1.79 1.65 3ewdA1 LYS 363 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 3ewdA1 LYS 363 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 3ewdA1 LYS 363 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 3ewdA1 LYS 363 HD3 -0.03 0.31 0.18 -0.04 1.68 2.09 3ewdA1 LYS 363 HE2 -0.03 0.04 0.03 -0.04 2.99 2.98 3ewdA1 LYS 363 HE3 -0.02 -0.09 0.00 -0.04 2.99 2.84 3ewdA1 GLY 364 H -0.05 -0.05 -0.14 -0.55 8.43 7.64 3ewdA1 GLY 364 HA2 -0.04 0.12 0.17 -0.51 4.01 3.75 3ewdA1 GLY 364 HA3 -0.05 -0.13 0.34 -0.51 4.01 3.66 3ewdA1 GLU 365 H -0.06 0.20 0.15 -0.55 8.60 8.34 3ewdA1 GLU 365 HA -0.28 0.24 0.73 -0.75 4.29 4.22 3ewdA1 GLU 365 HB2 -0.01 0.09 -0.03 -0.04 2.09 2.10 3ewdA1 GLU 365 HB3 -0.04 -0.10 0.10 -0.04 1.99 1.92 3ewdA1 GLU 365 HG2 -0.03 -0.04 -0.25 -0.04 2.34 1.98 3ewdA1 GLU 365 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.26 3ewdA1 PHE 366 H -0.25 0.16 0.09 -0.55 8.34 7.78 3ewdA1 PHE 366 HA 0.02 0.19 0.18 -0.75 4.62 4.25 3ewdA1 PHE 366 HB2 0.02 -0.01 0.11 -0.04 3.15 3.22 3ewdA1 PHE 366 HB3 0.02 -0.02 0.04 -0.04 3.06 3.05 3ewdA1 PHE 366 HD2 0.02 0.11 0.06 -0.04 7.28 7.42 3ewdA1 PHE 366 HE2 0.01 0.02 0.01 -0.04 7.38 7.39 3ewdA1 PHE 366 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 3ewdA1 GLU 367 H 0.13 0.07 -0.07 -0.55 8.60 8.17 3ewdA1 GLU 367 HA 0.08 0.19 0.91 -0.75 4.29 4.71 3ewdA1 GLU 367 HB2 0.09 -0.04 0.02 -0.04 2.09 2.12 3ewdA1 GLU 367 HB3 0.05 0.12 0.00 -0.04 1.99 2.12 3ewdA1 GLU 367 HG2 0.11 -0.09 -0.20 -0.04 2.34 2.12 3ewdA1 GLU 367 HG3 0.05 0.01 -0.04 -0.04 2.34 2.33 3ewdA1 ALA 368 H 0.05 0.10 0.10 -0.55 8.40 8.11 3ewdA1 ALA 368 HA 0.07 0.06 0.49 -0.75 4.34 4.20 3ewdA1 ALA 368 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 3ewdA1 TYR 369 H 0.18 0.09 0.14 -0.55 8.29 8.14 3ewdA1 TYR 369 HA 0.01 0.06 0.54 -0.75 4.56 4.42 3ewdA1 TYR 369 HB2 0.01 0.03 0.13 -0.04 3.06 3.19 3ewdA1 TYR 369 HB3 0.01 -0.03 0.13 -0.04 2.98 3.05 3ewdA1 TYR 369 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.03 3ewdA1 TYR 369 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 3ewdA1 VAL 370 H -0.45 0.18 0.07 -0.55 8.24 7.50 3ewdA1 VAL 370 HA -0.11 0.23 0.64 -0.75 4.13 4.13 3ewdA1 VAL 370 HB -0.13 -0.00 0.06 -0.04 2.12 2.00 3ewdA1 VAL 370 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.81 3ewdA1 VAL 370 HG23 -0.15 0.04 0.07 -0.04 0.95 0.87