============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 1 1.000 57.911 -8.966 44.702 -99.200 -91.000 TYR 16 0.840 37.729 3.441 42.052 -99.200 -91.000 HIS 17 0.900 33.274 0.107 35.254 -99.200 -91.000 TYR 22 0.840 42.694 2.332 30.354 -99.200 -91.000 TYR 30 0.840 44.946 -1.345 34.433 -99.200 -91.000 PHE 48 1.000 48.246 1.855 37.185 -99.200 -91.000 PHE 56 1.000 54.095 2.301 46.268 -99.200 -91.000 PHE 57 1.000 55.668 2.127 52.131 -99.200 -91.000 PHE 81 1.000 66.808 -21.928 68.416 -99.200 -91.000 PHE 87 1.000 75.785 -24.752 62.342 -99.200 -91.000 PHE 91 1.000 78.870 -22.105 59.494 -99.200 -91.000 TYR 104 0.840 73.154 -14.326 50.621 -99.200 -91.000 PHE 105 1.000 79.090 -10.039 58.769 -99.200 -91.000 TYR 108 0.840 79.481 -15.846 59.241 -99.200 -91.000 TYR 111 0.840 73.151 -20.720 58.608 -99.200 -91.000 HIS 116 0.900 79.145 -18.184 69.592 -99.200 -91.000 HIS 117 0.900 70.647 -22.301 72.432 -99.200 -91.000 TYR 118 0.840 70.422 -25.976 69.298 -99.200 -91.000 PHE 125 1.000 82.121 -15.498 65.155 -99.200 -91.000 HIS 135 0.900 85.241 -6.926 52.503 -99.200 -91.000 TYR 137 0.840 79.759 -2.376 59.400 -99.200 -91.000 PHE 143 1.000 77.691 3.394 59.657 -99.200 -91.000 PHE 144 1.000 72.749 2.391 53.488 -99.200 -91.000 TYR 160 0.840 79.244 -2.921 74.988 -99.200 -91.000 TYR 170 0.840 72.291 4.050 66.951 -99.200 -91.000 PHE 176 1.000 66.006 7.761 55.904 -99.200 -91.000 TYR 180 0.840 66.289 3.897 59.613 -99.200 -91.000 TYR 205 0.840 76.517 5.980 72.665 -99.200 -91.000 TYR 206 0.840 74.815 1.563 73.817 -99.200 -91.000 PHE 210 1.000 64.084 4.273 73.507 -99.200 -91.000 HIS 212 0.900 68.604 13.043 68.919 -99.200 -91.000 TYR 224 0.840 54.845 -4.698 73.296 -99.200 -91.000 TYR 225 0.840 62.470 -2.875 71.045 -99.200 -91.000 TYR 231 0.840 64.110 -3.477 84.400 -99.200 -91.000 TYR 236 0.840 72.764 5.747 84.376 -99.200 -91.000 PHE 238 1.000 69.118 0.180 93.840 -99.200 -91.000 TYR 247 0.840 65.186 -2.961 93.827 -99.200 -91.000 PHE 257 1.000 57.652 -5.030 79.810 -99.200 -91.000 HIS 266 0.900 56.835 -11.027 85.129 -99.200 -91.000 PHE 282 1.000 69.909 -2.571 98.276 -99.200 -91.000 TYR 291 0.840 55.995 -13.637 89.286 -99.200 -91.000 TYR 292 0.840 66.479 -16.334 89.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2awiA1 PHE 2 HA -0.01 0.10 0.29 -0.75 4.62 4.25 2awiA1 PHE 2 HB2 -0.00 -0.13 0.04 -0.04 3.15 3.02 2awiA1 PHE 2 HB3 -0.01 0.05 -0.01 -0.04 3.06 3.05 2awiA1 PHE 2 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.24 2awiA1 PHE 2 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 2awiA1 PHE 2 HZ -0.02 -0.08 -0.00 -0.04 7.32 7.18 2awiA1 LYS 3 H 0.11 0.47 0.15 -0.55 8.42 8.61 2awiA1 LYS 3 HA 0.05 0.16 0.78 -0.75 4.32 4.55 2awiA1 LYS 3 HB2 0.03 -0.11 0.20 -0.04 1.87 1.94 2awiA1 LYS 3 HB3 0.02 0.06 0.10 -0.04 1.79 1.93 2awiA1 LYS 3 HG2 0.05 0.19 0.15 -0.04 1.46 1.81 2awiA1 LYS 3 HG3 0.05 -0.06 0.12 -0.04 1.46 1.53 2awiA1 LYS 3 HD2 0.02 -0.07 0.03 -0.04 1.69 1.62 2awiA1 LYS 3 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2awiA1 LYS 3 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 2awiA1 LYS 3 HE3 0.03 0.17 0.05 -0.04 2.99 3.20 2awiA1 ILE 4 H 0.10 0.36 -0.37 -0.55 8.25 7.78 2awiA1 ILE 4 HA 0.05 0.11 0.39 -0.75 4.18 3.98 2awiA1 ILE 4 HB 0.06 0.01 0.09 -0.04 1.89 2.01 2awiA1 ILE 4 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.43 2awiA1 ILE 4 HG13 0.09 0.04 -0.06 -0.04 1.21 1.23 2awiA1 ILE 4 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.79 2awiA1 ILE 4 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.76 2awiA1 GLY 5 H 0.02 0.19 0.00 -0.55 8.43 8.10 2awiA1 GLY 5 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 2awiA1 GLY 5 HA3 -0.04 0.42 0.42 -0.51 4.01 4.30 2awiA1 SER 6 H 0.01 0.10 -0.28 -0.55 8.46 7.74 2awiA1 SER 6 HA -0.00 0.13 0.45 -0.75 4.49 4.31 2awiA1 SER 6 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 2awiA1 SER 6 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2awiA1 VAL 7 H 0.03 0.37 -0.33 -0.55 8.24 7.76 2awiA1 VAL 7 HA 0.03 0.04 0.48 -0.75 4.13 3.92 2awiA1 VAL 7 HB 0.04 0.11 0.14 -0.04 2.12 2.37 2awiA1 VAL 7 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2awiA1 VAL 7 HG23 0.03 0.05 -0.13 -0.04 0.95 0.87 2awiA1 LEU 8 H 0.03 0.53 -0.10 -0.55 8.37 8.28 2awiA1 LEU 8 HA 0.06 -0.00 0.37 -0.75 4.35 4.03 2awiA1 LEU 8 HB2 -0.02 0.18 0.15 -0.04 1.64 1.91 2awiA1 LEU 8 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.54 2awiA1 LEU 8 HG 0.07 0.17 -0.01 -0.04 1.64 1.83 2awiA1 LEU 8 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 2awiA1 LEU 8 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.92 2awiA1 LYS 9 H 0.01 0.49 -0.24 -0.55 8.42 8.12 2awiA1 LYS 9 HA 0.06 -0.02 0.41 -0.75 4.32 4.02 2awiA1 LYS 9 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 2awiA1 LYS 9 HB3 0.02 0.16 0.18 -0.04 1.79 2.11 2awiA1 LYS 9 HG2 0.03 0.00 -0.19 -0.04 1.46 1.26 2awiA1 LYS 9 HG3 0.05 -0.07 0.01 -0.04 1.46 1.40 2awiA1 LYS 9 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 2awiA1 LYS 9 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2awiA1 LYS 9 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 2awiA1 LYS 9 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2awiA1 GLN 10 H 0.03 0.58 -0.07 -0.55 8.47 8.47 2awiA1 GLN 10 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 2awiA1 GLN 10 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 2awiA1 GLN 10 HB3 0.03 0.12 0.23 -0.04 2.02 2.35 2awiA1 GLN 10 HG2 0.02 -0.02 -0.35 -0.04 2.40 2.01 2awiA1 GLN 10 HG3 0.02 -0.04 -0.00 -0.04 2.39 2.33 2awiA1 GLN 10 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2awiA1 GLN 10 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.58 2awiA1 ILE 11 H 0.04 0.63 -0.13 -0.55 8.25 8.24 2awiA1 ILE 11 HA 0.04 0.01 0.39 -0.75 4.18 3.88 2awiA1 ILE 11 HB 0.07 0.04 0.09 -0.04 1.89 2.05 2awiA1 ILE 11 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 2awiA1 ILE 11 HG13 0.05 0.32 0.11 -0.04 1.21 1.65 2awiA1 ILE 11 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 2awiA1 ILE 11 HD13 0.06 -0.04 -0.11 -0.04 0.88 0.75 2awiA1 ARG 12 H 0.08 0.74 -0.06 -0.55 8.46 8.67 2awiA1 ARG 12 HA 0.19 -0.01 0.36 -0.75 4.34 4.13 2awiA1 ARG 12 HB2 0.09 -0.02 0.06 -0.04 1.90 1.99 2awiA1 ARG 12 HB3 0.09 0.07 0.17 -0.04 1.80 2.08 2awiA1 ARG 12 HG2 0.09 0.17 -0.38 -0.04 1.67 1.51 2awiA1 ARG 12 HG3 0.14 -0.10 -0.19 -0.04 1.67 1.48 2awiA1 ARG 12 HD2 0.05 -0.13 -0.66 -0.04 3.22 2.44 2awiA1 ARG 12 HD3 0.05 -0.02 -0.19 -0.04 3.22 3.02 2awiA1 GLN 13 H 0.05 0.69 -0.15 -0.55 8.47 8.51 2awiA1 GLN 13 HA -0.00 0.06 0.54 -0.75 4.36 4.21 2awiA1 GLN 13 HB2 0.02 0.11 0.09 -0.04 2.15 2.33 2awiA1 GLN 13 HB3 0.01 -0.07 0.06 -0.04 2.02 1.97 2awiA1 GLN 13 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 2awiA1 GLN 13 HG3 0.05 0.19 0.08 -0.04 2.39 2.67 2awiA1 GLN 13 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2awiA1 GLN 13 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 2awiA1 GLU 14 H 0.01 0.49 -0.14 -0.55 8.60 8.42 2awiA1 GLU 14 HA -0.02 0.00 0.51 -0.75 4.29 4.04 2awiA1 GLU 14 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2awiA1 GLU 14 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 2awiA1 GLU 14 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 2awiA1 GLU 14 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 2awiA1 LEU 15 H -0.03 0.44 -0.26 -0.55 8.37 7.98 2awiA1 LEU 15 HA -0.14 0.11 0.73 -0.75 4.35 4.30 2awiA1 LEU 15 HB2 -0.06 0.04 0.09 -0.04 1.64 1.67 2awiA1 LEU 15 HB3 -0.35 -0.03 0.15 -0.04 1.64 1.36 2awiA1 LEU 15 HG 0.02 0.08 0.01 -0.04 1.64 1.71 2awiA1 LEU 15 HD13 0.15 -0.04 0.01 -0.04 0.93 1.02 2awiA1 LEU 15 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2awiA1 ASN 16 H -0.12 0.26 -0.51 -0.55 8.53 7.62 2awiA1 ASN 16 HA -0.15 0.05 0.30 -0.75 4.76 4.20 2awiA1 ASN 16 HB2 -0.21 0.15 -0.45 -0.04 2.88 2.33 2awiA1 ASN 16 HB3 -0.22 -0.09 0.25 -0.04 2.79 2.69 2awiA1 ASN 16 HD21 -0.05 -0.05 0.02 -0.04 7.03 6.90 2awiA1 ASN 16 HD22 -0.10 -0.05 0.06 -0.04 7.74 7.61 2awiA1 TYR 17 H -0.09 0.53 -0.04 -0.55 8.29 8.14 2awiA1 TYR 17 HA -0.18 0.07 0.68 -0.75 4.56 4.38 2awiA1 TYR 17 HB2 -0.05 0.03 0.05 -0.04 3.06 3.04 2awiA1 TYR 17 HB3 -0.07 -0.04 -0.05 -0.04 2.98 2.78 2awiA1 TYR 17 HD2 -0.04 -0.08 -0.00 -0.04 7.15 6.99 2awiA1 TYR 17 HE2 -0.02 0.02 0.03 -0.04 6.85 6.84 2awiA1 HIS 18 H 0.06 0.09 0.17 -0.55 8.41 8.18 2awiA1 HIS 18 HA 0.04 0.24 0.74 -0.75 4.63 4.90 2awiA1 HIS 18 HB2 -0.00 -0.07 0.10 -0.04 3.26 3.25 2awiA1 HIS 18 HB3 0.01 -0.11 0.12 -0.04 3.20 3.18 2awiA1 HIS 18 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 2awiA1 HIS 18 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2awiA1 GLN 19 H 0.15 0.20 0.12 -0.55 8.47 8.40 2awiA1 GLN 19 HA -0.08 0.15 0.32 -0.75 4.36 3.99 2awiA1 GLN 19 HB2 0.22 -0.03 0.10 -0.04 2.15 2.39 2awiA1 GLN 19 HB3 0.23 0.02 0.02 -0.04 2.02 2.25 2awiA1 GLN 19 HG2 0.23 0.07 0.00 -0.04 2.40 2.67 2awiA1 GLN 19 HG3 0.15 0.00 0.09 -0.04 2.39 2.60 2awiA1 GLN 19 HE21 0.09 0.02 -0.00 -0.04 6.97 7.04 2awiA1 GLN 19 HE22 0.11 0.00 0.02 -0.04 7.69 7.78 2awiA1 ILE 20 H -0.03 0.10 -0.21 -0.55 8.25 7.55 2awiA1 ILE 20 HA -1.30 0.01 0.35 -0.75 4.18 2.49 2awiA1 ILE 20 HB -0.20 0.10 -0.13 -0.04 1.89 1.63 2awiA1 ILE 20 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 2awiA1 ILE 20 HG13 0.00 -0.10 -0.03 -0.04 1.21 1.04 2awiA1 ILE 20 HG23 -0.14 0.00 0.03 -0.04 0.93 0.77 2awiA1 ILE 20 HD13 -0.04 0.04 -0.00 -0.04 0.88 0.83 2awiA1 ASP 21 H -0.11 0.19 -0.28 -0.55 8.40 7.65 2awiA1 ASP 21 HA -0.16 0.06 0.37 -0.75 4.63 4.15 2awiA1 ASP 21 HB2 -0.09 0.13 0.06 -0.04 2.71 2.77 2awiA1 ASP 21 HB3 -0.21 0.09 0.07 -0.04 2.70 2.61 2awiA1 LEU 22 H -0.33 0.23 -0.53 -0.55 8.37 7.19 2awiA1 LEU 22 HA -0.13 0.20 0.77 -0.75 4.35 4.43 2awiA1 LEU 22 HB2 -0.55 0.07 0.11 -0.04 1.64 1.22 2awiA1 LEU 22 HB3 -0.63 -0.05 -0.09 -0.04 1.64 0.82 2awiA1 LEU 22 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 2awiA1 LEU 22 HD13 -0.08 0.00 0.01 -0.04 0.93 0.81 2awiA1 LEU 22 HD23 -0.18 0.05 -0.26 -0.04 0.89 0.45 2awiA1 TYR 23 H -0.50 0.38 0.12 -0.55 8.29 7.74 2awiA1 TYR 23 HA 0.18 0.18 0.70 -0.75 4.56 4.86 2awiA1 TYR 23 HB2 0.08 0.00 0.02 -0.04 3.06 3.12 2awiA1 TYR 23 HB3 -0.37 -0.01 0.02 -0.04 2.98 2.58 2awiA1 TYR 23 HD2 -0.26 0.03 -0.27 -0.04 7.15 6.60 2awiA1 TYR 23 HE2 -0.03 -0.07 -0.18 -0.04 6.85 6.53 2awiA1 SER 24 H -0.49 0.52 -0.06 -0.55 8.46 7.89 2awiA1 SER 24 HA -0.02 -0.10 0.38 -0.75 4.49 3.99 2awiA1 SER 24 HB2 -0.10 -0.05 0.03 -0.04 3.95 3.79 2awiA1 SER 24 HB3 -0.32 -0.06 0.13 -0.04 3.93 3.64 2awiA1 GLY 25 H 0.06 0.07 0.20 -0.55 8.43 8.21 2awiA1 GLY 25 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 2awiA1 GLY 25 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 2awiA1 ILE 26 H 0.11 0.66 -0.30 -0.55 8.25 8.17 2awiA1 ILE 26 HA 0.03 0.20 0.85 -0.75 4.18 4.50 2awiA1 ILE 26 HB 0.23 0.09 0.05 -0.04 1.89 2.22 2awiA1 ILE 26 HG12 -0.03 -0.03 -0.20 -0.04 1.49 1.18 2awiA1 ILE 26 HG13 0.04 0.09 -0.46 -0.04 1.21 0.84 2awiA1 ILE 26 HG23 -0.13 -0.03 0.04 -0.04 0.93 0.76 2awiA1 ILE 26 HD13 -0.01 0.06 -0.06 -0.04 0.88 0.83 2awiA1 SER 28 HA 0.01 0.01 0.23 -0.75 4.49 3.98 2awiA1 SER 28 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 2awiA1 SER 28 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 2awiA1 LYS 29 H -0.22 0.16 0.10 -0.55 8.42 7.91 2awiA1 LYS 29 HA -1.52 0.09 0.39 -0.75 4.32 2.52 2awiA1 LYS 29 HB2 -0.20 0.03 0.10 -0.04 1.87 1.77 2awiA1 LYS 29 HB3 -0.14 -0.03 0.13 -0.04 1.79 1.71 2awiA1 LYS 29 HG2 -0.10 0.02 -0.26 -0.04 1.46 1.09 2awiA1 LYS 29 HG3 -0.11 -0.02 -0.01 -0.04 1.46 1.29 2awiA1 LYS 29 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 2awiA1 LYS 29 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2awiA1 LYS 29 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 2awiA1 LYS 29 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 2awiA1 SER 30 H -0.11 0.08 -0.10 -0.55 8.46 7.79 2awiA1 SER 30 HA -0.05 0.09 0.36 -0.75 4.49 4.13 2awiA1 SER 30 HB2 -0.03 0.07 -0.02 -0.04 3.95 3.93 2awiA1 SER 30 HB3 -0.03 0.03 0.08 -0.04 3.93 3.96 2awiA1 VAL 31 H -0.04 0.11 -0.24 -0.55 8.24 7.51 2awiA1 VAL 31 HA -0.01 0.06 0.38 -0.75 4.13 3.80 2awiA1 VAL 31 HB 0.03 0.19 0.05 -0.04 2.12 2.35 2awiA1 VAL 31 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 2awiA1 VAL 31 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 2awiA1 TYR 32 H 0.00 0.53 -0.22 -0.55 8.29 8.05 2awiA1 TYR 32 HA 0.00 0.02 0.36 -0.75 4.56 4.19 2awiA1 TYR 32 HB2 -0.04 0.07 0.07 -0.04 3.06 3.12 2awiA1 TYR 32 HB3 -0.25 0.08 0.10 -0.04 2.98 2.86 2awiA1 TYR 32 HD2 -0.05 0.02 -0.15 -0.04 7.15 6.93 2awiA1 TYR 32 HE2 -0.65 0.01 -0.08 -0.04 6.85 6.09 2awiA1 ILE 33 H -0.02 0.44 -0.29 -0.55 8.25 7.84 2awiA1 ILE 33 HA -0.04 0.01 0.40 -0.75 4.18 3.79 2awiA1 ILE 33 HB -0.02 0.20 0.14 -0.04 1.89 2.17 2awiA1 ILE 33 HG12 0.06 -0.05 0.02 -0.04 1.49 1.48 2awiA1 ILE 33 HG13 0.01 0.22 0.07 -0.04 1.21 1.47 2awiA1 ILE 33 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 2awiA1 ILE 33 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2awiA1 LYS 34 H -0.06 0.36 -0.22 -0.55 8.42 7.95 2awiA1 LYS 34 HA -0.04 0.05 0.37 -0.75 4.32 3.94 2awiA1 LYS 34 HB2 -0.03 0.17 0.10 -0.04 1.87 2.06 2awiA1 LYS 34 HB3 -0.02 0.01 -0.17 -0.04 1.79 1.57 2awiA1 LYS 34 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2awiA1 LYS 34 HG3 -0.02 0.09 0.03 -0.04 1.46 1.52 2awiA1 LYS 34 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 2awiA1 LYS 34 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 2awiA1 LYS 34 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2awiA1 LYS 34 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2awiA1 VAL 35 H -0.15 0.42 -0.28 -0.55 8.24 7.69 2awiA1 VAL 35 HA -0.07 0.10 0.44 -0.75 4.13 3.85 2awiA1 VAL 35 HB -0.42 0.20 0.18 -0.04 2.12 2.04 2awiA1 VAL 35 HG13 -0.10 -0.03 -0.16 -0.04 0.97 0.64 2awiA1 VAL 35 HG23 0.04 0.06 -0.05 -0.04 0.95 0.95 2awiA1 GLU 36 H -0.36 0.50 -0.13 -0.55 8.60 8.08 2awiA1 GLU 36 HA -0.16 0.00 0.42 -0.75 4.29 3.80 2awiA1 GLU 36 HB2 -0.16 0.08 0.06 -0.04 2.09 2.04 2awiA1 GLU 36 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 2awiA1 GLU 36 HG2 -0.29 -0.00 -0.01 -0.04 2.34 1.99 2awiA1 GLU 36 HG3 -0.89 0.09 0.01 -0.04 2.34 1.51 2awiA1 ALA 37 H -0.09 0.29 -0.52 -0.55 8.40 7.53 2awiA1 ALA 37 HA -0.03 0.10 0.58 -0.75 4.34 4.24 2awiA1 ALA 37 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 2awiA1 ASP 38 H -0.05 0.28 -0.55 -0.55 8.40 7.52 2awiA1 ASP 38 HA -0.01 -0.00 0.35 -0.75 4.63 4.21 2awiA1 ASP 38 HB2 -0.00 0.30 0.04 -0.04 2.71 3.00 2awiA1 ASP 38 HB3 0.01 0.02 0.27 -0.04 2.70 2.96 2awiA1 SER 39 H -0.02 0.57 -0.05 -0.55 8.46 8.42 2awiA1 SER 39 HA -0.00 0.20 0.83 -0.75 4.49 4.77 2awiA1 SER 39 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2awiA1 SER 39 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.84 2awiA1 ARG 40 H -0.00 0.17 -0.22 -0.55 8.46 7.86 2awiA1 ARG 40 HA 0.01 0.14 0.55 -0.75 4.34 4.29 2awiA1 ARG 40 HB2 -0.01 0.03 -0.31 -0.04 1.90 1.58 2awiA1 ARG 40 HB3 -0.01 -0.09 -0.19 -0.04 1.80 1.47 2awiA1 ARG 40 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2awiA1 ARG 40 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 2awiA1 ARG 40 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 2awiA1 ARG 40 HD3 0.03 0.03 -0.22 -0.04 3.22 3.02 2awiA1 PRO 41 HA 0.04 0.03 0.43 -0.51 4.44 4.43 2awiA1 PRO 41 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.23 2awiA1 PRO 41 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2awiA1 PRO 41 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2awiA1 PRO 41 HG3 0.03 0.08 0.03 -0.04 2.03 2.12 2awiA1 PRO 41 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2awiA1 PRO 41 HD3 0.02 0.18 0.05 -0.04 3.65 3.86 2awiA1 ILE 42 H 0.05 0.16 0.20 -0.55 8.25 8.11 2awiA1 ILE 42 HA 0.07 0.15 0.88 -0.75 4.18 4.53 2awiA1 ILE 42 HB 0.11 0.09 0.01 -0.04 1.89 2.06 2awiA1 ILE 42 HG12 0.10 0.13 -0.18 -0.04 1.49 1.50 2awiA1 ILE 42 HG13 0.16 -0.04 0.02 -0.04 1.21 1.32 2awiA1 ILE 42 HG23 0.07 -0.01 0.05 -0.04 0.93 1.00 2awiA1 ILE 42 HD13 0.32 -0.00 -0.13 -0.04 0.88 1.03 2awiA1 SER 43 H 0.03 0.14 0.14 -0.55 8.46 8.23 2awiA1 SER 43 HA 0.02 0.18 0.59 -0.75 4.49 4.53 2awiA1 SER 43 HB2 -0.00 0.04 0.15 -0.04 3.95 4.09 2awiA1 SER 43 HB3 0.00 0.14 0.12 -0.04 3.93 4.16 2awiA1 VAL 44 H 0.02 0.20 0.18 -0.55 8.24 8.10 2awiA1 VAL 44 HA 0.13 0.13 0.39 -0.75 4.13 4.03 2awiA1 VAL 44 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2awiA1 VAL 44 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 2awiA1 VAL 44 HG23 0.05 0.03 0.09 -0.04 0.95 1.08 2awiA1 GLU 45 H -0.04 0.10 -0.09 -0.55 8.60 8.02 2awiA1 GLU 45 HA -0.13 0.11 0.42 -0.75 4.29 3.94 2awiA1 GLU 45 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 2awiA1 GLU 45 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 2awiA1 GLU 45 HG2 -0.11 0.04 -0.23 -0.04 2.34 2.00 2awiA1 GLU 45 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 2awiA1 GLU 46 H -0.09 0.02 -0.28 -0.55 8.60 7.70 2awiA1 GLU 46 HA -0.37 0.12 0.40 -0.75 4.29 3.69 2awiA1 GLU 46 HB2 -0.08 0.05 0.12 -0.04 2.09 2.15 2awiA1 GLU 46 HB3 -0.37 0.07 0.02 -0.04 1.99 1.66 2awiA1 GLU 46 HG2 -0.12 0.13 0.05 -0.04 2.34 2.36 2awiA1 GLU 46 HG3 -0.08 -0.13 0.07 -0.04 2.34 2.17 2awiA1 LEU 47 H -0.00 0.54 -0.17 -0.55 8.37 8.19 2awiA1 LEU 47 HA 0.24 0.04 0.37 -0.75 4.35 4.24 2awiA1 LEU 47 HB2 0.19 0.01 0.02 -0.04 1.64 1.82 2awiA1 LEU 47 HB3 0.33 0.08 0.10 -0.04 1.64 2.11 2awiA1 LEU 47 HG 0.56 -0.02 -0.19 -0.04 1.64 1.95 2awiA1 LEU 47 HD13 0.22 -0.01 -0.01 -0.04 0.93 1.08 2awiA1 LEU 47 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2awiA1 SER 48 H -0.09 0.50 -0.22 -0.55 8.46 8.11 2awiA1 SER 48 HA -0.25 -0.04 0.44 -0.75 4.49 3.89 2awiA1 SER 48 HB2 -0.65 -0.00 0.13 -0.04 3.95 3.38 2awiA1 SER 48 HB3 -0.26 0.13 0.18 -0.04 3.93 3.95 2awiA1 LYS 49 H -0.19 0.50 -0.20 -0.55 8.42 7.97 2awiA1 LYS 49 HA -0.09 0.02 0.49 -0.75 4.32 3.99 2awiA1 LYS 49 HB2 -0.36 0.08 0.24 -0.04 1.87 1.79 2awiA1 LYS 49 HB3 -0.17 0.04 -0.01 -0.04 1.79 1.62 2awiA1 LYS 49 HG2 -0.10 -0.02 0.02 -0.04 1.46 1.32 2awiA1 LYS 49 HG3 -0.14 0.03 0.03 -0.04 1.46 1.33 2awiA1 LYS 49 HD2 -0.17 -0.07 -0.06 -0.04 1.69 1.36 2awiA1 LYS 49 HD3 -0.11 0.06 -0.03 -0.04 1.68 1.56 2awiA1 LYS 49 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2awiA1 LYS 49 HE3 -0.09 -0.06 -0.05 -0.04 2.99 2.75 2awiA1 PHE 50 H -0.21 0.64 0.05 -0.55 8.34 8.26 2awiA1 PHE 50 HA 0.01 0.11 0.43 -0.75 4.62 4.41 2awiA1 PHE 50 HB2 0.11 0.02 0.11 -0.04 3.15 3.35 2awiA1 PHE 50 HB3 0.10 -0.04 0.02 -0.04 3.06 3.10 2awiA1 PHE 50 HD2 0.08 0.03 -0.07 -0.04 7.28 7.28 2awiA1 PHE 50 HE2 0.12 0.03 -0.12 -0.04 7.38 7.36 2awiA1 PHE 50 HZ 0.28 -0.04 -0.08 -0.04 7.32 7.44 2awiA1 SER 51 H 0.18 0.61 -0.26 -0.55 8.46 8.45 2awiA1 SER 51 HA 0.16 -0.01 0.37 -0.75 4.49 4.25 2awiA1 SER 51 HB2 0.32 -0.02 0.11 -0.04 3.95 4.32 2awiA1 SER 51 HB3 0.14 0.14 0.22 -0.04 3.93 4.39 2awiA1 GLU 52 H 0.03 0.47 -0.19 -0.55 8.60 8.36 2awiA1 GLU 52 HA 0.01 -0.03 0.42 -0.75 4.29 3.93 2awiA1 GLU 52 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.11 2awiA1 GLU 52 HB3 -0.02 0.14 0.14 -0.04 1.99 2.20 2awiA1 GLU 52 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.21 2awiA1 GLU 52 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 2awiA1 ARG 53 H 0.03 0.40 -0.24 -0.55 8.46 8.10 2awiA1 ARG 53 HA -0.08 0.01 0.45 -0.75 4.34 3.97 2awiA1 ARG 53 HB2 0.02 0.11 0.25 -0.04 1.90 2.24 2awiA1 ARG 53 HB3 -0.19 -0.02 0.02 -0.04 1.80 1.57 2awiA1 ARG 53 HG2 0.03 0.16 0.08 -0.04 1.67 1.90 2awiA1 ARG 53 HG3 0.06 0.05 0.10 -0.04 1.67 1.83 2awiA1 ARG 53 HD2 -0.12 0.00 0.09 -0.04 3.22 3.16 2awiA1 ARG 53 HD3 -0.05 -0.10 0.01 -0.04 3.22 3.04 2awiA1 LEU 54 H 0.03 0.59 -0.02 -0.55 8.37 8.42 2awiA1 LEU 54 HA 0.03 0.06 0.41 -0.75 4.35 4.10 2awiA1 LEU 54 HB2 0.09 -0.01 0.08 -0.04 1.64 1.76 2awiA1 LEU 54 HB3 0.12 -0.05 -0.01 -0.04 1.64 1.67 2awiA1 LEU 54 HG 0.06 0.17 0.03 -0.04 1.64 1.86 2awiA1 LEU 54 HD13 0.10 -0.04 -0.07 -0.04 0.93 0.88 2awiA1 LEU 54 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 2awiA1 GLY 55 H 0.04 0.33 -0.44 -0.55 8.43 7.82 2awiA1 GLY 55 HA2 0.04 0.00 0.25 -0.51 4.01 3.80 2awiA1 GLY 55 HA3 0.07 0.09 0.48 -0.51 4.01 4.14 2awiA1 VAL 56 H 0.08 0.24 -0.21 -0.55 8.24 7.79 2awiA1 VAL 56 HA 0.05 0.12 0.81 -0.75 4.13 4.36 2awiA1 VAL 56 HB 0.08 -0.03 -0.02 -0.04 2.12 2.11 2awiA1 VAL 56 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.84 2awiA1 VAL 56 HG23 0.07 0.05 -0.20 -0.04 0.95 0.83 2awiA1 ASN 57 H 0.05 0.16 0.09 -0.55 8.53 8.28 2awiA1 ASN 57 HA 0.05 0.05 0.33 -0.75 4.76 4.44 2awiA1 ASN 57 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 2awiA1 ASN 57 HB3 0.02 -0.11 0.06 -0.04 2.79 2.72 2awiA1 ASN 57 HD21 0.02 0.09 0.06 -0.04 7.03 7.15 2awiA1 ASN 57 HD22 0.03 -0.02 0.10 -0.04 7.74 7.81 2awiA1 PHE 58 H 0.16 0.18 0.16 -0.55 8.34 8.29 2awiA1 PHE 58 HA 0.05 0.15 0.41 -0.75 4.62 4.48 2awiA1 PHE 58 HB2 -0.03 0.11 0.15 -0.04 3.15 3.34 2awiA1 PHE 58 HB3 -0.14 -0.07 0.14 -0.04 3.06 2.95 2awiA1 PHE 58 HD2 0.07 0.04 -0.09 -0.04 7.28 7.26 2awiA1 PHE 58 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.34 2awiA1 PHE 58 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.29 2awiA1 PHE 59 H 0.09 0.10 -0.13 -0.55 8.34 7.85 2awiA1 PHE 59 HA -0.23 0.09 0.43 -0.75 4.62 4.17 2awiA1 PHE 59 HB2 0.03 -0.01 0.06 -0.04 3.15 3.18 2awiA1 PHE 59 HB3 -0.01 0.05 -0.02 -0.04 3.06 3.03 2awiA1 PHE 59 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.18 2awiA1 PHE 59 HE2 0.18 -0.00 0.00 -0.04 7.38 7.52 2awiA1 PHE 59 HZ 0.11 0.04 -0.00 -0.04 7.32 7.42 2awiA1 GLU 60 H 0.11 0.11 -0.29 -0.55 8.60 7.99 2awiA1 GLU 60 HA 0.06 0.04 0.36 -0.75 4.29 4.00 2awiA1 GLU 60 HB2 0.07 -0.09 0.08 -0.04 2.09 2.11 2awiA1 GLU 60 HB3 0.05 0.17 0.01 -0.04 1.99 2.18 2awiA1 GLU 60 HG2 0.04 0.02 -0.09 -0.04 2.34 2.26 2awiA1 GLU 60 HG3 0.04 -0.02 0.03 -0.04 2.34 2.36 2awiA1 ILE 61 H 0.02 0.41 -0.30 -0.55 8.25 7.84 2awiA1 ILE 61 HA 0.02 0.06 0.33 -0.75 4.18 3.84 2awiA1 ILE 61 HB -0.02 0.10 0.09 -0.04 1.89 2.02 2awiA1 ILE 61 HG12 0.06 -0.02 -0.10 -0.04 1.49 1.39 2awiA1 ILE 61 HG13 0.07 0.12 -0.16 -0.04 1.21 1.20 2awiA1 ILE 61 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2awiA1 ILE 61 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.87 2awiA1 LEU 62 H -0.18 0.44 -0.08 -0.55 8.37 8.01 2awiA1 LEU 62 HA -0.15 -0.00 0.34 -0.75 4.35 3.78 2awiA1 LEU 62 HB2 -0.22 0.06 0.20 -0.04 1.64 1.64 2awiA1 LEU 62 HB3 -0.22 -0.01 -0.04 -0.04 1.64 1.33 2awiA1 LEU 62 HG -0.71 0.08 0.04 -0.04 1.64 1.01 2awiA1 LEU 62 HD13 -0.38 -0.03 -0.03 -0.04 0.93 0.45 2awiA1 LEU 62 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 2awiA1 ASN 63 H -0.04 0.61 -0.15 -0.55 8.53 8.40 2awiA1 ASN 63 HA -0.01 0.05 0.40 -0.75 4.76 4.45 2awiA1 ASN 63 HB2 0.01 0.07 0.17 -0.04 2.88 3.09 2awiA1 ASN 63 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.75 2awiA1 ASN 63 HD21 -0.05 -0.13 -0.03 -0.04 7.03 6.78 2awiA1 ASN 63 HD22 0.02 0.24 -0.12 -0.04 7.74 7.84 2awiA1 ARG 64 H 0.01 0.66 -0.08 -0.55 8.46 8.50 2awiA1 ARG 64 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 2awiA1 ARG 64 HB2 0.02 0.08 0.17 -0.04 1.90 2.14 2awiA1 ARG 64 HB3 0.03 -0.05 0.02 -0.04 1.80 1.75 2awiA1 ARG 64 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2awiA1 ARG 64 HG3 0.03 0.02 0.07 -0.04 1.67 1.74 2awiA1 ARG 64 HD2 0.03 -0.02 -0.18 -0.04 3.22 3.01 2awiA1 ARG 64 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2awiA1 ALA 65 H 0.02 0.45 -0.50 -0.55 8.40 7.83 2awiA1 ALA 65 HA 0.06 0.04 0.39 -0.75 4.34 4.08 2awiA1 ALA 65 HB3 0.06 -0.03 -0.02 -0.04 1.41 1.38 2awiA1 GLY 66 H 0.07 0.65 -0.46 -0.55 8.43 8.14 2awiA1 GLY 66 HA2 0.06 0.02 0.10 -0.51 4.01 3.68 2awiA1 GLY 66 HA3 0.10 0.14 0.85 -0.51 4.01 4.59 2awiA1 ASN 68 HA 0.02 -0.07 0.13 -0.75 4.76 4.08 2awiA1 ASN 68 HB2 0.01 -0.02 0.02 -0.04 2.88 2.86 2awiA1 ASN 68 HB3 0.01 -0.08 0.06 -0.04 2.79 2.75 2awiA1 ASN 68 HD21 0.03 0.05 -0.12 -0.04 7.03 6.95 2awiA1 ASN 68 HD22 0.04 0.00 -0.94 -0.04 7.74 6.80 2awiA1 SER 71 HA -0.00 0.03 -0.28 -0.75 4.49 3.49 2awiA1 SER 71 HB2 0.01 0.01 -13.66 -0.04 3.95 -9.73 2awiA1 SER 71 HB3 0.02 -0.16 0.18 -0.04 3.93 3.94 2awiA1 VAL 72 H -0.01 -0.08 0.18 -0.55 8.24 7.78 2awiA1 VAL 72 HA -0.08 0.29 1.10 -0.75 4.13 4.68 2awiA1 VAL 72 HB -0.19 0.18 0.05 -0.04 2.12 2.11 2awiA1 VAL 72 HG13 -0.06 -0.05 0.12 -0.04 0.97 0.93 2awiA1 VAL 72 HG23 -0.42 -0.00 -0.07 -0.04 0.95 0.43 2awiA1 ASN 73 H -0.02 -0.02 0.17 -0.55 8.53 8.11 2awiA1 ASN 73 HA -0.03 0.29 0.68 -0.75 4.76 4.94 2awiA1 ASN 73 HB2 0.01 -0.14 0.24 -0.04 2.88 2.95 2awiA1 ASN 73 HB3 0.00 0.13 0.13 -0.04 2.79 3.02 2awiA1 ASN 73 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 2awiA1 ASN 73 HD22 0.06 0.10 0.06 -0.04 7.74 7.92 2awiA1 GLU 74 H 0.02 0.19 0.17 -0.55 8.60 8.43 2awiA1 GLU 74 HA 0.03 0.16 0.39 -0.75 4.29 4.12 2awiA1 GLU 74 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 2awiA1 GLU 74 HB3 0.09 -0.04 0.09 -0.04 1.99 2.09 2awiA1 GLU 74 HG2 0.11 0.04 -0.00 -0.04 2.34 2.45 2awiA1 GLU 74 HG3 0.14 -0.02 -0.06 -0.04 2.34 2.35 2awiA1 THR 75 H -0.02 0.07 -0.13 -0.55 8.28 7.66 2awiA1 THR 75 HA -0.22 0.12 0.43 -0.75 4.39 3.97 2awiA1 THR 75 HB -0.09 -0.00 0.02 -0.04 4.32 4.20 2awiA1 THR 75 HG23 -0.23 0.01 -0.14 -0.04 1.22 0.82 2awiA1 GLY 76 H -0.02 0.07 -0.33 -0.55 8.43 7.59 2awiA1 GLY 76 HA2 -0.02 0.02 0.46 -0.51 4.01 3.97 2awiA1 GLY 76 HA3 -0.01 0.32 0.26 -0.51 4.01 4.07 2awiA1 LYS 77 H 0.00 0.42 -0.21 -0.55 8.42 8.08 2awiA1 LYS 77 HA 0.01 0.09 0.29 -0.75 4.32 3.96 2awiA1 LYS 77 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 2awiA1 LYS 77 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2awiA1 LYS 77 HG2 0.00 0.03 -0.09 -0.04 1.46 1.36 2awiA1 LYS 77 HG3 -0.00 0.37 -0.12 -0.04 1.46 1.67 2awiA1 LYS 77 HD2 0.02 -0.13 -0.06 -0.04 1.69 1.48 2awiA1 LYS 77 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2awiA1 LYS 77 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.94 2awiA1 LYS 77 HE3 -0.01 0.03 -0.31 -0.04 2.99 2.65 2awiA1 GLU 78 H 0.03 0.42 -0.26 -0.55 8.60 8.25 2awiA1 GLU 78 HA 0.10 0.03 0.37 -0.75 4.29 4.04 2awiA1 GLU 78 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2awiA1 GLU 78 HB3 0.15 -0.03 -0.05 -0.04 1.99 2.01 2awiA1 GLU 78 HG2 0.11 0.21 0.10 -0.04 2.34 2.71 2awiA1 GLU 78 HG3 0.28 -0.07 -0.03 -0.04 2.34 2.48 2awiA1 LYS 79 H 0.00 0.57 -0.08 -0.55 8.42 8.36 2awiA1 LYS 79 HA 0.05 -0.01 0.35 -0.75 4.32 3.96 2awiA1 LYS 79 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 2awiA1 LYS 79 HB3 -0.00 0.10 0.07 -0.04 1.79 1.92 2awiA1 LYS 79 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2awiA1 LYS 79 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2awiA1 LYS 79 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2awiA1 LYS 79 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2awiA1 LYS 79 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2awiA1 LYS 79 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 2awiA1 LEU 80 H 0.02 0.45 -0.56 -0.55 8.37 7.74 2awiA1 LEU 80 HA 0.01 0.01 0.50 -0.75 4.35 4.11 2awiA1 LEU 80 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 2awiA1 LEU 80 HB3 0.02 0.19 0.16 -0.04 1.64 1.96 2awiA1 LEU 80 HG 0.01 0.03 -0.04 -0.04 1.64 1.59 2awiA1 LEU 80 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 2awiA1 LEU 80 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2awiA1 LEU 81 H 0.04 0.54 -0.02 -0.55 8.37 8.39 2awiA1 LEU 81 HA 0.04 -0.04 0.35 -0.75 4.35 3.93 2awiA1 LEU 81 HB2 0.07 0.14 0.17 -0.04 1.64 1.97 2awiA1 LEU 81 HB3 0.11 0.12 0.08 -0.04 1.64 1.91 2awiA1 LEU 81 HG 0.08 -0.06 -0.05 -0.04 1.64 1.57 2awiA1 LEU 81 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 2awiA1 LEU 81 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.92 2awiA1 ILE 82 H 0.02 0.33 -0.63 -0.55 8.25 7.41 2awiA1 ILE 82 HA -0.14 -0.01 0.28 -0.75 4.18 3.55 2awiA1 ILE 82 HB -0.02 0.24 0.07 -0.04 1.89 2.14 2awiA1 ILE 82 HG12 -0.22 -0.05 -0.08 -0.04 1.49 1.10 2awiA1 ILE 82 HG13 0.06 0.07 -0.02 -0.04 1.21 1.27 2awiA1 ILE 82 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2awiA1 ILE 82 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2awiA1 SER 83 H 0.00 0.43 -0.11 -0.55 8.46 8.24 2awiA1 SER 83 HA 0.04 0.04 0.40 -0.75 4.49 4.22 2awiA1 SER 83 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 2awiA1 SER 83 HB3 -0.00 0.01 0.13 -0.04 3.93 4.04 2awiA1 LYS 84 H 0.03 0.27 -0.20 -0.55 8.42 7.97 2awiA1 LYS 84 HA 0.05 0.03 0.42 -0.75 4.32 4.07 2awiA1 LYS 84 HB2 0.03 0.11 0.10 -0.04 1.87 2.07 2awiA1 LYS 84 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2awiA1 LYS 84 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 2awiA1 LYS 84 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 2awiA1 LYS 84 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2awiA1 LYS 84 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 2awiA1 LYS 84 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2awiA1 LYS 84 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2awiA1 ILE 85 H 0.03 0.54 -0.12 -0.55 8.25 8.16 2awiA1 ILE 85 HA 0.05 0.06 0.32 -0.75 4.18 3.85 2awiA1 ILE 85 HB -0.05 0.13 0.01 -0.04 1.89 1.94 2awiA1 ILE 85 HG12 0.06 -0.09 -0.09 -0.04 1.49 1.32 2awiA1 ILE 85 HG13 0.03 0.19 -0.00 -0.04 1.21 1.38 2awiA1 ILE 85 HG23 0.12 -0.05 -0.12 -0.04 0.93 0.85 2awiA1 ILE 85 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2awiA1 PHE 86 H 0.19 0.38 -0.46 -0.55 8.34 7.89 2awiA1 PHE 86 HA 0.15 0.01 0.41 -0.75 4.62 4.43 2awiA1 PHE 86 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 2awiA1 PHE 86 HB3 0.01 0.16 0.15 -0.04 3.06 3.34 2awiA1 PHE 86 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 2awiA1 PHE 86 HE2 -0.32 -0.02 -0.01 -0.04 7.38 6.99 2awiA1 PHE 86 HZ -0.24 -0.01 -0.01 -0.04 7.32 7.01 2awiA1 THR 87 H 0.09 0.32 -0.16 -0.55 8.28 7.98 2awiA1 THR 87 HA -0.21 0.07 0.55 -0.75 4.39 4.04 2awiA1 THR 87 HB -0.03 -0.06 0.05 -0.04 4.32 4.23 2awiA1 THR 87 HG23 0.09 0.01 0.04 -0.04 1.22 1.32 2awiA1 ASN 88 H -0.03 0.43 -0.16 -0.55 8.53 8.22 2awiA1 ASN 88 HA -0.13 0.21 0.93 -0.75 4.76 5.01 2awiA1 ASN 88 HB2 -0.04 0.03 -0.02 -0.04 2.88 2.81 2awiA1 ASN 88 HB3 -0.01 0.05 0.18 -0.04 2.79 2.96 2awiA1 ASN 88 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 2awiA1 ASN 88 HD22 -0.08 0.16 0.08 -0.04 7.74 7.85 2awiA1 PRO 89 HA 0.03 0.10 0.48 -0.51 4.44 4.53 2awiA1 PRO 89 HB2 -0.22 -0.03 0.08 -0.04 2.28 2.07 2awiA1 PRO 89 HB3 -0.26 0.12 0.12 -0.04 2.02 1.95 2awiA1 PRO 89 HG2 -0.34 -0.05 0.01 -0.04 2.03 1.61 2awiA1 PRO 89 HG3 -1.01 0.09 0.05 -0.04 2.03 1.12 2awiA1 PRO 89 HD2 -0.32 0.17 0.11 -0.04 3.68 3.60 2awiA1 PRO 89 HD3 -0.50 0.36 -0.29 -0.04 3.65 3.17 2awiA1 ASP 90 H -0.05 0.15 -0.58 -0.55 8.40 7.37 2awiA1 ASP 90 HA 0.01 0.10 0.49 -0.75 4.63 4.48 2awiA1 ASP 90 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 2awiA1 ASP 90 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 2awiA1 LEU 91 H 0.05 0.50 -0.11 -0.55 8.37 8.26 2awiA1 LEU 91 HA 0.07 0.06 0.49 -0.75 4.35 4.21 2awiA1 LEU 91 HB2 0.07 0.08 0.05 -0.04 1.64 1.80 2awiA1 LEU 91 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 2awiA1 LEU 91 HG 0.02 0.04 0.09 -0.04 1.64 1.75 2awiA1 LEU 91 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 2awiA1 LEU 91 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2awiA1 PHE 92 H 0.22 0.21 -0.31 -0.55 8.34 7.91 2awiA1 PHE 92 HA 0.12 0.01 0.29 -0.75 4.62 4.29 2awiA1 PHE 92 HB2 0.02 0.09 0.15 -0.04 3.15 3.37 2awiA1 PHE 92 HB3 0.03 0.04 0.18 -0.04 3.06 3.27 2awiA1 PHE 92 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.19 2awiA1 PHE 92 HE2 -0.20 0.10 -0.04 -0.04 7.38 7.21 2awiA1 PHE 92 HZ -0.83 -0.01 -0.13 -0.04 7.32 6.32 2awiA1 ASP 93 H 0.41 0.25 -0.07 -0.55 8.40 8.44 2awiA1 ASP 93 HA 0.12 0.02 0.33 -0.75 4.63 4.34 2awiA1 ASP 93 HB2 0.20 0.08 0.11 -0.04 2.71 3.05 2awiA1 ASP 93 HB3 0.11 -0.02 0.07 -0.04 2.70 2.82 2awiA1 LYS 94 H 0.08 0.22 -0.14 -0.55 8.42 8.03 2awiA1 LYS 94 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2awiA1 LYS 94 HB2 0.05 0.00 0.12 -0.04 1.87 2.00 2awiA1 LYS 94 HB3 0.05 0.08 0.05 -0.04 1.79 1.93 2awiA1 LYS 94 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.40 2awiA1 LYS 94 HG3 0.03 -0.02 0.07 -0.04 1.46 1.49 2awiA1 LYS 94 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2awiA1 LYS 94 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2awiA1 LYS 94 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2awiA1 LYS 94 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2awiA1 ASN 95 H 0.09 0.59 -0.04 -0.55 8.53 8.62 2awiA1 ASN 95 HA 0.05 0.05 0.60 -0.75 4.76 4.71 2awiA1 ASN 95 HB2 0.24 0.19 0.11 -0.04 2.88 3.38 2awiA1 ASN 95 HB3 0.32 -0.08 -0.03 -0.04 2.79 2.96 2awiA1 ASN 95 HD21 0.08 -0.04 -0.03 -0.04 7.03 7.00 2awiA1 ASN 95 HD22 0.12 0.01 -0.11 -0.04 7.74 7.72 2awiA1 PHE 96 H 0.06 0.87 0.03 -0.55 8.34 8.74 2awiA1 PHE 96 HA -0.55 -0.04 0.41 -0.75 4.62 3.69 2awiA1 PHE 96 HB2 -0.88 0.00 -0.05 -0.04 3.15 2.18 2awiA1 PHE 96 HB3 -0.43 0.15 -0.02 -0.04 3.06 2.72 2awiA1 PHE 96 HD2 -0.20 0.03 -0.06 -0.04 7.28 7.01 2awiA1 PHE 96 HE2 0.03 0.00 -0.04 -0.04 7.38 7.33 2awiA1 PHE 96 HZ 0.20 -0.04 -0.05 -0.04 7.32 7.39 2awiA1 GLN 97 H -0.03 0.40 -0.44 -0.55 8.47 7.85 2awiA1 GLN 97 HA -0.20 0.03 0.45 -0.75 4.36 3.89 2awiA1 GLN 97 HB2 -0.03 0.16 0.05 -0.04 2.15 2.30 2awiA1 GLN 97 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.96 2awiA1 GLN 97 HG2 0.03 -0.08 -0.00 -0.04 2.40 2.31 2awiA1 GLN 97 HG3 0.05 0.46 0.07 -0.04 2.39 2.94 2awiA1 GLN 97 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 2awiA1 GLN 97 HE22 0.08 -0.02 -0.08 -0.04 7.69 7.64 2awiA1 ARG 98 H -0.13 0.35 -0.49 -0.55 8.46 7.64 2awiA1 ARG 98 HA -0.11 0.13 0.73 -0.75 4.34 4.34 2awiA1 ARG 98 HB2 -0.04 0.03 0.08 -0.04 1.90 1.92 2awiA1 ARG 98 HB3 -0.06 0.14 0.18 -0.04 1.80 2.02 2awiA1 ARG 98 HG2 -0.07 -0.04 -0.19 -0.04 1.67 1.33 2awiA1 ARG 98 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.59 2awiA1 ARG 98 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2awiA1 ARG 98 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 2awiA1 ILE 99 H -0.27 0.41 0.06 -0.55 8.25 7.90 2awiA1 ILE 99 HA -0.16 0.03 0.42 -0.75 4.18 3.72 2awiA1 ILE 99 HB -0.67 0.01 0.11 -0.04 1.89 1.30 2awiA1 ILE 99 HG12 -0.21 0.18 0.02 -0.04 1.49 1.44 2awiA1 ILE 99 HG13 -0.53 -0.00 -0.11 -0.04 1.21 0.53 2awiA1 ILE 99 HG23 -0.11 -0.01 -0.24 -0.04 0.93 0.53 2awiA1 ILE 99 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 2awiA1 GLU 100 H -0.57 0.55 0.03 -0.55 8.60 8.07 2awiA1 GLU 100 HA -0.22 -0.04 0.31 -0.75 4.29 3.59 2awiA1 GLU 100 HB2 -1.24 0.20 0.16 -0.04 2.09 1.17 2awiA1 GLU 100 HB3 -0.42 0.06 0.03 -0.04 1.99 1.61 2awiA1 GLU 100 HG2 -0.07 -0.05 -0.02 -0.04 2.34 2.16 2awiA1 GLU 100 HG3 -0.29 -0.04 -0.05 -0.04 2.34 1.92 2awiA1 PRO 101 HA -0.15 0.04 0.42 -0.51 4.44 4.24 2awiA1 PRO 101 HB2 -0.14 0.08 -0.05 -0.04 2.28 2.12 2awiA1 PRO 101 HB3 -0.12 -0.03 0.05 -0.04 2.02 1.88 2awiA1 PRO 101 HG2 -0.13 0.20 0.03 -0.04 2.03 2.09 2awiA1 PRO 101 HG3 -0.14 -0.05 -0.02 -0.04 2.03 1.79 2awiA1 PRO 101 HD2 -0.22 0.19 -0.83 -0.04 3.68 2.79 2awiA1 PRO 101 HD3 -0.29 0.07 -0.16 -0.04 3.65 3.23 2awiA1 LYS 102 H -0.20 0.47 -0.31 -0.55 8.42 7.83 2awiA1 LYS 102 HA -0.20 0.09 0.74 -0.75 4.32 4.19 2awiA1 LYS 102 HB2 -0.35 0.08 0.10 -0.04 1.87 1.66 2awiA1 LYS 102 HB3 -0.57 -0.16 0.18 -0.04 1.79 1.19 2awiA1 LYS 102 HG2 -0.23 -0.05 -0.02 -0.04 1.46 1.11 2awiA1 LYS 102 HG3 -0.20 0.19 0.03 -0.04 1.46 1.43 2awiA1 LYS 102 HD2 -0.17 -0.01 0.01 -0.04 1.69 1.48 2awiA1 LYS 102 HD3 -0.24 0.03 -0.03 -0.04 1.68 1.41 2awiA1 LYS 102 HE2 -0.86 -0.08 0.01 -0.04 2.99 2.02 2awiA1 LYS 102 HE3 -0.31 -0.01 0.01 -0.04 2.99 2.64 2awiA1 ARG 103 H -0.19 0.47 -0.39 -0.55 8.46 7.80 2awiA1 ARG 103 HA 0.08 0.02 0.08 -0.75 4.34 3.77 2awiA1 ARG 103 HB2 -0.30 -0.08 0.07 -0.04 1.90 1.55 2awiA1 ARG 103 HB3 -0.44 0.04 0.05 -0.04 1.80 1.42 2awiA1 ARG 103 HG2 -0.28 0.19 0.00 -0.04 1.67 1.54 2awiA1 ARG 103 HG3 -0.18 -0.06 -0.29 -0.04 1.67 1.10 2awiA1 ARG 103 HD2 -1.41 -0.08 -0.06 -0.04 3.22 1.63 2awiA1 ARG 103 HD3 -0.90 0.03 0.01 -0.04 3.22 2.32 2awiA1 LEU 104 H -0.10 0.14 -0.57 -0.55 8.37 7.30 2awiA1 LEU 104 HA -0.02 0.21 0.87 -0.75 4.35 4.66 2awiA1 LEU 104 HB2 -0.17 0.04 -0.06 -0.04 1.64 1.40 2awiA1 LEU 104 HB3 -0.21 0.02 0.05 -0.04 1.64 1.45 2awiA1 LEU 104 HG -0.17 -0.03 -0.24 -0.04 1.64 1.16 2awiA1 LEU 104 HD13 -0.44 0.01 -0.06 -0.04 0.93 0.40 2awiA1 LEU 104 HD23 -0.25 0.04 -0.12 -0.04 0.89 0.52 2awiA1 THR 105 H -0.05 0.47 -0.10 -0.55 8.28 8.05 2awiA1 THR 105 HA -0.03 0.06 0.38 -0.75 4.39 4.04 2awiA1 THR 105 HB -0.04 -0.07 0.11 -0.04 4.32 4.29 2awiA1 THR 105 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2awiA1 SER 106 H 0.18 0.25 -0.24 -0.55 8.46 8.10 2awiA1 SER 106 HA 0.06 0.24 0.48 -0.75 4.49 4.52 2awiA1 SER 106 HB2 0.07 -0.05 0.14 -0.04 3.95 4.07 2awiA1 SER 106 HB3 0.13 0.22 -0.18 -0.04 3.93 4.06 2awiA1 LEU 107 H 0.06 0.22 0.13 -0.55 8.37 8.23 2awiA1 LEU 107 HA 0.17 0.19 0.39 -0.75 4.35 4.35 2awiA1 LEU 107 HB2 0.09 -0.07 0.08 -0.04 1.64 1.69 2awiA1 LEU 107 HB3 0.17 0.03 -0.02 -0.04 1.64 1.78 2awiA1 LEU 107 HG 0.03 0.01 0.09 -0.04 1.64 1.73 2awiA1 LEU 107 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 2awiA1 LEU 107 HD23 -0.00 0.05 -0.00 -0.04 0.89 0.89 2awiA1 GLN 108 H 0.07 0.06 -0.24 -0.55 8.47 7.81 2awiA1 GLN 108 HA 0.05 0.11 0.41 -0.75 4.36 4.17 2awiA1 GLN 108 HB2 -0.09 -0.05 0.06 -0.04 2.15 2.02 2awiA1 GLN 108 HB3 -0.13 0.08 -0.04 -0.04 2.02 1.88 2awiA1 GLN 108 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 2awiA1 GLN 108 HG3 -0.04 0.03 -0.00 -0.04 2.39 2.34 2awiA1 GLN 108 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2awiA1 GLN 108 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2awiA1 TYR 109 H 0.10 0.05 -0.18 -0.55 8.29 7.71 2awiA1 TYR 109 HA 0.08 0.01 0.32 -0.75 4.56 4.22 2awiA1 TYR 109 HB2 0.06 -0.10 0.07 -0.04 3.06 3.04 2awiA1 TYR 109 HB3 0.05 0.18 -0.11 -0.04 2.98 3.05 2awiA1 TYR 109 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 2awiA1 TYR 109 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2awiA1 PHE 110 H 0.34 0.36 -0.37 -0.55 8.34 8.11 2awiA1 PHE 110 HA 0.17 0.12 0.54 -0.75 4.62 4.70 2awiA1 PHE 110 HB2 0.09 0.12 0.15 -0.04 3.15 3.47 2awiA1 PHE 110 HB3 0.14 0.01 0.13 -0.04 3.06 3.30 2awiA1 PHE 110 HD2 0.10 0.08 -0.03 -0.04 7.28 7.39 2awiA1 PHE 110 HE2 0.17 -0.01 -0.09 -0.04 7.38 7.42 2awiA1 PHE 110 HZ 0.24 -0.00 -0.08 -0.04 7.32 7.43 2awiA1 SER 111 H 0.23 0.50 -0.10 -0.55 8.46 8.54 2awiA1 SER 111 HA 0.03 0.01 0.36 -0.75 4.49 4.13 2awiA1 SER 111 HB2 0.14 0.03 0.16 -0.04 3.95 4.23 2awiA1 SER 111 HB3 0.08 0.10 0.17 -0.04 3.93 4.24 2awiA1 ILE 112 H 0.11 0.47 -0.20 -0.55 8.25 8.08 2awiA1 ILE 112 HA 0.11 0.05 0.38 -0.75 4.18 3.96 2awiA1 ILE 112 HB 0.17 0.09 0.08 -0.04 1.89 2.19 2awiA1 ILE 112 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.44 2awiA1 ILE 112 HG13 0.01 0.12 -0.05 -0.04 1.21 1.24 2awiA1 ILE 112 HG23 0.28 -0.01 -0.23 -0.04 0.93 0.92 2awiA1 ILE 112 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 2awiA1 TYR 113 H 0.22 0.69 -0.16 -0.55 8.29 8.50 2awiA1 TYR 113 HA 0.03 -0.06 0.34 -0.75 4.56 4.11 2awiA1 TYR 113 HB2 0.02 -0.00 0.09 -0.04 3.06 3.13 2awiA1 TYR 113 HB3 -0.11 0.31 0.30 -0.04 2.98 3.44 2awiA1 TYR 113 HD2 -0.24 0.01 -0.05 -0.04 7.15 6.83 2awiA1 TYR 113 HE2 0.23 -0.02 -0.06 -0.04 6.85 6.95 2awiA1 LEU 114 H -0.11 0.63 -0.12 -0.55 8.37 8.22 2awiA1 LEU 114 HA -0.40 -0.03 0.39 -0.75 4.35 3.55 2awiA1 LEU 114 HB2 -0.13 0.13 0.02 -0.04 1.64 1.62 2awiA1 LEU 114 HB3 -0.14 0.02 -0.04 -0.04 1.64 1.44 2awiA1 LEU 114 HG -0.61 0.14 -0.00 -0.04 1.64 1.13 2awiA1 LEU 114 HD13 -0.07 -0.02 -0.12 -0.04 0.93 0.68 2awiA1 LEU 114 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2awiA1 GLY 115 H 0.02 0.35 -0.74 -0.55 8.43 7.52 2awiA1 GLY 115 HA2 -0.07 0.03 0.46 -0.51 4.01 3.92 2awiA1 GLY 115 HA3 0.02 0.07 0.31 -0.51 4.01 3.91 2awiA1 TYR 116 H 0.30 0.45 -0.10 -0.55 8.29 8.39 2awiA1 TYR 116 HA 0.14 0.05 0.50 -0.75 4.56 4.49 2awiA1 TYR 116 HB2 0.14 0.21 0.18 -0.04 3.06 3.55 2awiA1 TYR 116 HB3 0.09 -0.07 -0.02 -0.04 2.98 2.93 2awiA1 TYR 116 HD2 -0.08 0.14 -0.03 -0.04 7.15 7.14 2awiA1 TYR 116 HE2 0.04 -0.02 -0.18 -0.04 6.85 6.64 2awiA1 ILE 117 H -0.21 0.41 -0.10 -0.55 8.25 7.80 2awiA1 ILE 117 HA -0.34 -0.02 0.36 -0.75 4.18 3.43 2awiA1 ILE 117 HB -0.57 0.14 0.11 -0.04 1.89 1.53 2awiA1 ILE 117 HG12 -0.78 0.16 0.01 -0.04 1.49 0.83 2awiA1 ILE 117 HG13 -0.72 -0.01 -0.02 -0.04 1.21 0.41 2awiA1 ILE 117 HG23 -1.47 0.00 -0.07 -0.04 0.93 -0.65 2awiA1 ILE 117 HD13 -0.21 -0.02 -0.02 -0.04 0.88 0.59 2awiA1 SER 118 H -0.24 0.48 -0.33 -0.55 8.46 7.83 2awiA1 SER 118 HA -0.27 0.07 0.35 -0.75 4.49 3.88 2awiA1 SER 118 HB2 -0.18 0.10 0.10 -0.04 3.95 3.93 2awiA1 SER 118 HB3 -0.15 0.11 0.12 -0.04 3.93 3.97 2awiA1 ILE 119 H -0.08 0.39 -0.22 -0.55 8.25 7.79 2awiA1 ILE 119 HA -0.00 0.02 0.39 -0.75 4.18 3.84 2awiA1 ILE 119 HB 0.07 0.09 0.18 -0.04 1.89 2.20 2awiA1 ILE 119 HG12 0.24 -0.03 0.03 -0.04 1.49 1.69 2awiA1 ILE 119 HG13 -0.03 0.16 0.11 -0.04 1.21 1.41 2awiA1 ILE 119 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.81 2awiA1 ILE 119 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 2awiA1 ALA 120 H -0.16 0.60 -0.14 -0.55 8.40 8.15 2awiA1 ALA 120 HA -0.44 -0.06 0.35 -0.75 4.34 3.44 2awiA1 ALA 120 HB3 -0.28 0.04 -0.01 -0.04 1.41 1.12 2awiA1 HIS 121 H -0.07 0.61 -0.13 -0.55 8.41 8.28 2awiA1 HIS 121 HA -0.09 -0.02 0.41 -0.75 4.63 4.17 2awiA1 HIS 121 HB2 -0.11 0.17 0.18 -0.04 3.26 3.46 2awiA1 HIS 121 HB3 -0.06 -0.04 0.04 -0.04 3.20 3.09 2awiA1 HIS 121 HD2 -0.14 -0.06 -0.02 -0.04 6.97 6.70 2awiA1 HIS 121 HE1 0.01 0.16 0.04 -0.04 7.75 7.92 2awiA1 HIS 122 H 0.00 0.36 -0.46 -0.55 8.41 7.76 2awiA1 HIS 122 HA -0.13 0.04 0.57 -0.75 4.63 4.36 2awiA1 HIS 122 HB2 -0.17 0.05 0.13 -0.04 3.26 3.24 2awiA1 HIS 122 HB3 -0.50 0.12 0.27 -0.04 3.20 3.05 2awiA1 HIS 122 HD2 -1.40 0.04 -0.00 -0.04 6.97 5.56 2awiA1 HIS 122 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.64 2awiA1 TYR 123 H -0.22 0.51 0.14 -0.55 8.29 8.17 2awiA1 TYR 123 HA -0.23 0.10 0.58 -0.75 4.56 4.26 2awiA1 TYR 123 HB2 -0.20 -0.02 0.12 -0.04 3.06 2.91 2awiA1 TYR 123 HB3 -0.16 -0.06 0.19 -0.04 2.98 2.91 2awiA1 TYR 123 HD2 -0.19 -0.03 0.02 -0.04 7.15 6.92 2awiA1 TYR 123 HE2 -0.23 0.03 0.10 -0.04 6.85 6.71 2awiA1 ASN 124 H -0.09 0.26 -1.19 -0.55 8.53 6.97 2awiA1 ASN 124 HA -0.06 0.09 0.23 -0.75 4.76 4.27 2awiA1 ASN 124 HB2 -0.06 -0.00 -0.18 -0.04 2.88 2.60 2awiA1 ASN 124 HB3 -0.04 -0.05 0.17 -0.04 2.79 2.82 2awiA1 ASN 124 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.91 2awiA1 ASN 124 HD22 -0.03 -0.05 0.05 -0.04 7.74 7.67 2awiA1 ILE 125 H -0.12 0.59 -0.12 -0.55 8.25 8.05 2awiA1 ILE 125 HA -0.08 0.09 0.69 -0.75 4.18 4.13 2awiA1 ILE 125 HB -0.45 -0.10 0.03 -0.04 1.89 1.33 2awiA1 ILE 125 HG12 -0.16 0.06 -0.03 -0.04 1.49 1.31 2awiA1 ILE 125 HG13 -0.20 0.06 -0.13 -0.04 1.21 0.90 2awiA1 ILE 125 HG23 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2awiA1 ILE 125 HD13 -0.64 -0.03 -0.00 -0.04 0.88 0.17 2awiA1 GLU 126 H -0.00 0.12 0.14 -0.55 8.60 8.31 2awiA1 GLU 126 HA 0.03 0.11 0.59 -0.75 4.29 4.27 2awiA1 GLU 126 HB2 0.05 -0.02 0.19 -0.04 2.09 2.27 2awiA1 GLU 126 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 2awiA1 GLU 126 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 2awiA1 GLU 126 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 2awiA1 VAL 127 H 0.10 0.22 0.04 -0.55 8.24 8.05 2awiA1 VAL 127 HA 0.18 0.20 0.83 -0.75 4.13 4.59 2awiA1 VAL 127 HB 0.20 -0.14 0.16 -0.04 2.12 2.30 2awiA1 VAL 127 HG13 -0.14 0.02 -0.20 -0.04 0.97 0.61 2awiA1 VAL 127 HG23 0.06 0.06 0.04 -0.04 0.95 1.07 2awiA1 PRO 128 HA 0.15 0.08 0.41 -0.51 4.44 4.57 2awiA1 PRO 128 HB2 0.10 0.06 -0.04 -0.04 2.28 2.36 2awiA1 PRO 128 HB3 0.09 0.06 0.07 -0.04 2.02 2.20 2awiA1 PRO 128 HG2 0.14 -0.03 0.02 -0.04 2.03 2.12 2awiA1 PRO 128 HG3 0.10 0.10 0.00 -0.04 2.03 2.19 2awiA1 PRO 128 HD2 0.17 0.25 -0.07 -0.04 3.68 3.99 2awiA1 PRO 128 HD3 0.11 0.11 -0.20 -0.04 3.65 3.63 2awiA1 THR 129 H 0.22 0.15 -0.27 -0.55 8.28 7.84 2awiA1 THR 129 HA 0.13 0.08 0.31 -0.75 4.39 4.15 2awiA1 THR 129 HB 0.16 0.04 -0.04 -0.04 4.32 4.44 2awiA1 THR 129 HG23 0.13 0.01 -0.02 -0.04 1.22 1.30 2awiA1 PHE 130 H 0.41 0.35 -0.38 -0.55 8.34 8.16 2awiA1 PHE 130 HA 0.29 0.03 0.34 -0.75 4.62 4.53 2awiA1 PHE 130 HB2 0.19 -0.01 0.13 -0.04 3.15 3.42 2awiA1 PHE 130 HB3 0.17 0.07 0.21 -0.04 3.06 3.47 2awiA1 PHE 130 HD2 0.22 -0.03 0.01 -0.04 7.28 7.44 2awiA1 PHE 130 HE2 0.14 0.07 0.01 -0.04 7.38 7.55 2awiA1 PHE 130 HZ 0.06 0.07 -0.05 -0.04 7.32 7.36 2awiA1 ASN 131 H 0.25 0.24 0.02 -0.55 8.53 8.50 2awiA1 ASN 131 HA -0.20 0.02 0.42 -0.75 4.76 4.24 2awiA1 ASN 131 HB2 0.10 0.06 0.12 -0.04 2.88 3.12 2awiA1 ASN 131 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 2awiA1 ASN 131 HD21 0.13 0.04 0.03 -0.04 7.03 7.18 2awiA1 ASN 131 HD22 0.09 -0.00 0.03 -0.04 7.74 7.81 2awiA1 LYS 132 H 0.07 0.29 -0.51 -0.55 8.42 7.72 2awiA1 LYS 132 HA 0.02 0.06 0.51 -0.75 4.32 4.15 2awiA1 LYS 132 HB2 0.07 0.06 0.09 -0.04 1.87 2.05 2awiA1 LYS 132 HB3 0.04 -0.03 0.00 -0.04 1.79 1.77 2awiA1 LYS 132 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.39 2awiA1 LYS 132 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 2awiA1 LYS 132 HD2 0.08 0.39 0.02 -0.04 1.69 2.14 2awiA1 LYS 132 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 2awiA1 LYS 132 HE2 0.04 -0.07 -0.49 -0.04 2.99 2.43 2awiA1 LYS 132 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 2awiA1 THR 133 H 0.00 0.49 -0.12 -0.55 8.28 8.11 2awiA1 THR 133 HA -0.00 0.20 1.08 -0.75 4.39 4.91 2awiA1 THR 133 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 2awiA1 THR 133 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 2awiA1 ILE 134 H -0.15 0.61 0.19 -0.55 8.25 8.35 2awiA1 ILE 134 HA 0.06 0.03 0.33 -0.75 4.18 3.84 2awiA1 ILE 134 HB -0.85 0.09 0.07 -0.04 1.89 1.16 2awiA1 ILE 134 HG12 -0.16 0.07 -0.06 -0.04 1.49 1.31 2awiA1 ILE 134 HG13 0.03 -0.02 -0.22 -0.04 1.21 0.95 2awiA1 ILE 134 HG23 -0.25 0.04 0.06 -0.04 0.93 0.73 2awiA1 ILE 134 HD13 0.38 -0.01 -0.00 -0.04 0.88 1.20 2awiA1 THR 135 H -0.05 0.22 -0.07 -0.55 8.28 7.83 2awiA1 THR 135 HA 0.03 0.08 0.37 -0.75 4.39 4.11 2awiA1 THR 135 HB -0.00 0.02 0.03 -0.04 4.32 4.33 2awiA1 THR 135 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 2awiA1 SER 136 H 0.00 0.14 -0.41 -0.55 8.46 7.65 2awiA1 SER 136 HA 0.02 0.04 0.44 -0.75 4.49 4.23 2awiA1 SER 136 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2awiA1 SER 136 HB3 -0.00 0.14 0.11 -0.04 3.93 4.14 2awiA1 ASP 137 H 0.02 0.53 -0.10 -0.55 8.40 8.30 2awiA1 ASP 137 HA -0.08 0.03 0.48 -0.75 4.63 4.31 2awiA1 ASP 137 HB2 0.14 0.11 0.17 -0.04 2.71 3.08 2awiA1 ASP 137 HB3 -0.11 -0.05 -0.04 -0.04 2.70 2.46 2awiA1 LEU 138 H 0.08 0.62 0.00 -0.55 8.37 8.53 2awiA1 LEU 138 HA 0.11 -0.00 0.34 -0.75 4.35 4.05 2awiA1 LEU 138 HB2 0.11 0.09 0.11 -0.04 1.64 1.90 2awiA1 LEU 138 HB3 0.19 -0.00 0.01 -0.04 1.64 1.80 2awiA1 LEU 138 HG 0.18 0.19 0.03 -0.04 1.64 2.00 2awiA1 LEU 138 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.98 2awiA1 LEU 138 HD23 0.37 -0.03 -0.06 -0.04 0.89 1.13 2awiA1 LYS 139 H 0.06 0.42 -0.25 -0.55 8.42 8.10 2awiA1 LYS 139 HA 0.08 0.03 0.41 -0.75 4.32 4.09 2awiA1 LYS 139 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 2awiA1 LYS 139 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 2awiA1 LYS 139 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 2awiA1 LYS 139 HG3 0.05 0.13 0.08 -0.04 1.46 1.67 2awiA1 LYS 139 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 2awiA1 LYS 139 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2awiA1 LYS 139 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2awiA1 LYS 139 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2awiA1 HIS 140 H 0.09 0.46 -0.19 -0.55 8.41 8.22 2awiA1 HIS 140 HA -0.05 -0.02 0.40 -0.75 4.63 4.21 2awiA1 HIS 140 HB2 -0.06 0.03 0.17 -0.04 3.26 3.36 2awiA1 HIS 140 HB3 -0.11 0.13 0.21 -0.04 3.20 3.39 2awiA1 HIS 140 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.87 2awiA1 HIS 140 HE1 -0.09 0.00 -0.04 -0.04 7.75 7.58 2awiA1 LEU 141 H -0.05 0.44 -0.29 -0.55 8.37 7.93 2awiA1 LEU 141 HA -0.20 0.08 0.66 -0.75 4.35 4.13 2awiA1 LEU 141 HB2 -0.38 0.08 0.09 -0.04 1.64 1.39 2awiA1 LEU 141 HB3 -0.67 -0.11 0.01 -0.04 1.64 0.83 2awiA1 LEU 141 HG -0.26 0.13 -0.02 -0.04 1.64 1.44 2awiA1 LEU 141 HD13 -1.04 -0.03 -0.09 -0.04 0.93 -0.27 2awiA1 LEU 141 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 2awiA1 TYR 142 H 0.03 0.61 0.05 -0.55 8.29 8.43 2awiA1 TYR 142 HA 0.06 0.15 1.18 -0.75 4.56 5.20 2awiA1 TYR 142 HB2 0.07 0.12 0.07 -0.04 3.06 3.28 2awiA1 TYR 142 HB3 0.15 0.02 0.11 -0.04 2.98 3.22 2awiA1 TYR 142 HD2 0.24 0.04 0.02 -0.04 7.15 7.42 2awiA1 TYR 142 HE2 0.28 -0.07 -0.03 -0.04 6.85 6.98 2awiA1 ASP 143 H 0.03 0.62 0.08 -0.55 8.40 8.58 2awiA1 ASP 143 HA 0.07 0.06 0.42 -0.75 4.63 4.43 2awiA1 ASP 143 HB2 -0.02 0.20 0.14 -0.04 2.71 2.99 2awiA1 ASP 143 HB3 -0.00 -0.05 -0.01 -0.04 2.70 2.59 2awiA1 LYS 144 H -0.02 0.07 -0.32 -0.55 8.42 7.59 2awiA1 LYS 144 HA -0.01 0.26 0.97 -0.75 4.32 4.78 2awiA1 LYS 144 HB2 -0.06 -0.00 -0.05 -0.04 1.87 1.72 2awiA1 LYS 144 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.77 2awiA1 LYS 144 HG2 -0.04 0.03 -0.13 -0.04 1.46 1.27 2awiA1 LYS 144 HG3 -0.07 -0.03 -0.14 -0.04 1.46 1.19 2awiA1 LYS 144 HD2 -0.10 0.02 -0.02 -0.04 1.69 1.55 2awiA1 LYS 144 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.53 2awiA1 LYS 144 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2awiA1 LYS 144 HE3 -0.13 0.06 -0.02 -0.04 2.99 2.86 2awiA1 ARG 145 H 0.03 0.15 -0.20 -0.55 8.46 7.89 2awiA1 ARG 145 HA -0.12 -0.05 0.42 -0.75 4.34 3.83 2awiA1 ARG 145 HB2 0.12 0.15 0.06 -0.04 1.90 2.20 2awiA1 ARG 145 HB3 -0.53 -0.05 0.02 -0.04 1.80 1.20 2awiA1 ARG 145 HG2 -0.01 -0.04 0.17 -0.04 1.67 1.76 2awiA1 ARG 145 HG3 0.13 -0.02 0.12 -0.04 1.67 1.86 2awiA1 ARG 145 HD2 -0.09 -0.06 0.00 -0.04 3.22 3.03 2awiA1 ARG 145 HD3 -0.10 0.07 0.10 -0.04 3.22 3.25 2awiA1 THR 146 H -0.27 -0.12 0.26 -0.55 8.28 7.59 2awiA1 THR 146 HA -0.06 0.26 0.85 -0.75 4.39 4.69 2awiA1 THR 146 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 2awiA1 THR 146 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.06 2awiA1 THR 147 H -0.41 0.00 0.26 -0.55 8.28 7.58 2awiA1 THR 147 HA -0.18 0.28 0.86 -0.75 4.39 4.59 2awiA1 THR 147 HB -0.34 0.02 0.00 -0.04 4.32 3.96 2awiA1 THR 147 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2awiA1 PHE 148 H 0.00 0.25 0.15 -0.55 8.34 8.19 2awiA1 PHE 148 HA -0.24 0.15 1.01 -0.75 4.62 4.78 2awiA1 PHE 148 HB2 -0.06 0.06 -0.04 -0.04 3.15 3.07 2awiA1 PHE 148 HB3 0.05 -0.09 0.04 -0.04 3.06 3.02 2awiA1 PHE 148 HD2 0.10 -0.05 -0.08 -0.04 7.28 7.21 2awiA1 PHE 148 HE2 0.15 0.13 -0.12 -0.04 7.38 7.49 2awiA1 PHE 148 HZ 0.06 0.09 -0.16 -0.04 7.32 7.27 2awiA1 PHE 149 H 0.31 0.10 0.18 -0.55 8.34 8.38 2awiA1 PHE 149 HA 0.25 0.30 0.92 -0.75 4.62 5.33 2awiA1 PHE 149 HB2 0.12 -0.11 0.05 -0.04 3.15 3.17 2awiA1 PHE 149 HB3 0.10 -0.05 0.16 -0.04 3.06 3.24 2awiA1 PHE 149 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 2awiA1 PHE 149 HE2 -0.07 0.05 -0.02 -0.04 7.38 7.31 2awiA1 PHE 149 HZ -0.06 0.04 -0.04 -0.04 7.32 7.21 2awiA1 GLY 150 H 0.47 0.20 0.16 -0.55 8.43 8.72 2awiA1 GLY 150 HA2 0.14 0.14 0.37 -0.51 4.01 4.16 2awiA1 GLY 150 HA3 0.27 0.06 0.35 -0.51 4.01 4.18 2awiA1 ILE 151 H 0.22 0.10 -0.14 -0.55 8.25 7.88 2awiA1 ILE 151 HA 0.14 0.09 0.32 -0.75 4.18 3.98 2awiA1 ILE 151 HB 0.11 0.01 0.04 -0.04 1.89 2.02 2awiA1 ILE 151 HG12 0.11 -0.11 -0.26 -0.04 1.49 1.19 2awiA1 ILE 151 HG13 0.18 0.07 -0.17 -0.04 1.21 1.25 2awiA1 ILE 151 HG23 0.18 0.00 -0.09 -0.04 0.93 0.98 2awiA1 ILE 151 HD13 0.11 0.02 0.01 -0.04 0.88 0.98 2awiA1 ASP 152 H 0.31 0.25 -0.46 -0.55 8.40 7.95 2awiA1 ASP 152 HA 0.38 0.08 0.50 -0.75 4.63 4.83 2awiA1 ASP 152 HB2 0.35 0.20 0.16 -0.04 2.71 3.37 2awiA1 ASP 152 HB3 0.42 0.14 0.00 -0.04 2.70 3.22 2awiA1 CYS 153 H 0.16 0.35 -0.07 -0.55 8.50 8.40 2awiA1 CYS 153 HA 0.10 0.11 0.46 -0.75 4.58 4.50 2awiA1 CYS 153 HB2 0.05 0.02 0.00 -0.04 2.97 3.01 2awiA1 CYS 153 HB3 0.09 0.07 -0.07 -0.04 2.97 3.01 2awiA1 GLU 154 H 0.14 0.24 -0.37 -0.55 8.60 8.05 2awiA1 GLU 154 HA 0.07 0.07 0.46 -0.75 4.29 4.13 2awiA1 GLU 154 HB2 0.09 -0.04 0.02 -0.04 2.09 2.13 2awiA1 GLU 154 HB3 0.12 0.10 0.12 -0.04 1.99 2.28 2awiA1 GLU 154 HG2 0.06 0.03 -0.13 -0.04 2.34 2.26 2awiA1 GLU 154 HG3 0.05 -0.00 0.00 -0.04 2.34 2.35 2awiA1 ILE 155 H 0.18 0.55 -0.08 -0.55 8.25 8.35 2awiA1 ILE 155 HA 0.15 0.00 0.37 -0.75 4.18 3.96 2awiA1 ILE 155 HB 0.33 0.12 0.23 -0.04 1.89 2.53 2awiA1 ILE 155 HG12 0.36 -0.05 0.01 -0.04 1.49 1.77 2awiA1 ILE 155 HG13 0.26 0.07 0.12 -0.04 1.21 1.62 2awiA1 ILE 155 HG23 0.47 0.00 -0.19 -0.04 0.93 1.17 2awiA1 ILE 155 HD13 0.44 -0.00 0.02 -0.04 0.88 1.30 2awiA1 VAL 156 H 0.13 0.57 -0.19 -0.55 8.24 8.19 2awiA1 VAL 156 HA 0.07 0.02 0.30 -0.75 4.13 3.76 2awiA1 VAL 156 HB 0.06 0.04 0.10 -0.04 2.12 2.29 2awiA1 VAL 156 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 2awiA1 VAL 156 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 2awiA1 SER 157 H 0.06 0.37 -0.44 -0.55 8.46 7.91 2awiA1 SER 157 HA 0.00 0.01 0.40 -0.75 4.49 4.15 2awiA1 SER 157 HB2 0.02 0.00 0.07 -0.04 3.95 4.01 2awiA1 SER 157 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 2awiA1 ASN 158 H 0.04 0.51 -0.14 -0.55 8.53 8.40 2awiA1 ASN 158 HA -0.02 0.03 0.37 -0.75 4.76 4.37 2awiA1 ASN 158 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 2awiA1 ASN 158 HB3 -0.04 -0.05 -0.04 -0.04 2.79 2.62 2awiA1 ASN 158 HD21 -0.00 -0.07 -0.06 -0.04 7.03 6.85 2awiA1 ASN 158 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.56 2awiA1 LEU 159 H 0.06 0.49 -0.30 -0.55 8.37 8.08 2awiA1 LEU 159 HA 0.09 0.01 0.39 -0.75 4.35 4.09 2awiA1 LEU 159 HB2 0.08 0.17 0.08 -0.04 1.64 1.93 2awiA1 LEU 159 HB3 0.11 -0.05 -0.09 -0.04 1.64 1.56 2awiA1 LEU 159 HG 0.18 0.17 -0.06 -0.04 1.64 1.88 2awiA1 LEU 159 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.96 2awiA1 LEU 159 HD23 0.26 -0.02 -0.09 -0.04 0.89 1.00 2awiA1 LEU 160 H 0.03 0.46 -0.17 -0.55 8.37 8.15 2awiA1 LEU 160 HA 0.06 0.03 0.34 -0.75 4.35 4.03 2awiA1 LEU 160 HB2 0.00 0.15 0.08 -0.04 1.64 1.84 2awiA1 LEU 160 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 2awiA1 LEU 160 HG 0.02 0.12 0.01 -0.04 1.64 1.75 2awiA1 LEU 160 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 2awiA1 LEU 160 HD23 0.13 -0.02 0.00 -0.04 0.89 0.97 2awiA1 ASN 161 H 0.01 0.18 -1.01 -0.55 8.53 7.17 2awiA1 ASN 161 HA -0.00 0.11 0.66 -0.75 4.76 4.77 2awiA1 ASN 161 HB2 -0.04 0.02 0.02 -0.04 2.88 2.85 2awiA1 ASN 161 HB3 -0.06 0.17 0.04 -0.04 2.79 2.89 2awiA1 ASN 161 HD21 -0.08 -0.05 0.01 -0.04 7.03 6.87 2awiA1 ASN 161 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 2awiA1 VAL 162 H 0.03 0.34 -0.09 -0.55 8.24 7.98 2awiA1 VAL 162 HA 0.11 0.21 0.85 -0.75 4.13 4.54 2awiA1 VAL 162 HB -0.51 -0.07 0.11 -0.04 2.12 1.60 2awiA1 VAL 162 HG13 -0.29 -0.00 -0.26 -0.04 0.97 0.37 2awiA1 VAL 162 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 2awiA1 LEU 163 H 0.11 0.35 -0.10 -0.55 8.37 8.18 2awiA1 LEU 163 HA 0.21 0.11 0.73 -0.75 4.35 4.65 2awiA1 LEU 163 HB2 0.18 0.03 -0.21 -0.04 1.64 1.60 2awiA1 LEU 163 HB3 0.11 0.00 -0.20 -0.04 1.64 1.50 2awiA1 LEU 163 HG 0.11 -0.05 -0.01 -0.04 1.64 1.65 2awiA1 LEU 163 HD13 0.31 -0.01 0.04 -0.04 0.93 1.23 2awiA1 LEU 163 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 2awiA1 PRO 164 HA 0.10 0.10 0.46 -0.51 4.44 4.59 2awiA1 PRO 164 HB2 0.06 -0.12 0.05 -0.04 2.28 2.23 2awiA1 PRO 164 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 2awiA1 PRO 164 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 2awiA1 PRO 164 HG3 0.08 0.10 0.05 -0.04 2.03 2.22 2awiA1 PRO 164 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 2awiA1 PRO 164 HD3 0.14 0.20 0.16 -0.04 3.65 4.10 2awiA1 TYR 165 H 0.19 0.19 0.20 -0.55 8.29 8.32 2awiA1 TYR 165 HA 0.03 0.14 0.37 -0.75 4.56 4.34 2awiA1 TYR 165 HB2 0.02 0.13 0.17 -0.04 3.06 3.33 2awiA1 TYR 165 HB3 0.03 -0.04 0.14 -0.04 2.98 3.07 2awiA1 TYR 165 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 2awiA1 TYR 165 HE2 0.04 0.00 -0.01 -0.04 6.85 6.83 2awiA1 GLU 166 H 0.10 0.11 -0.20 -0.55 8.60 8.07 2awiA1 GLU 166 HA -0.16 0.04 0.36 -0.75 4.29 3.78 2awiA1 GLU 166 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 2awiA1 GLU 166 HB3 0.02 0.03 -0.03 -0.04 1.99 1.98 2awiA1 GLU 166 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 2awiA1 GLU 166 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2awiA1 GLU 167 H -0.01 0.38 -0.32 -0.55 8.60 8.11 2awiA1 GLU 167 HA -0.02 0.09 0.50 -0.75 4.29 4.11 2awiA1 GLU 167 HB2 0.03 0.14 -0.03 -0.04 2.09 2.19 2awiA1 GLU 167 HB3 0.03 -0.02 0.06 -0.04 1.99 2.01 2awiA1 GLU 167 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 2awiA1 GLU 167 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 2awiA1 VAL 168 H -0.14 0.38 -0.36 -0.55 8.24 7.57 2awiA1 VAL 168 HA -0.04 0.19 0.88 -0.75 4.13 4.41 2awiA1 VAL 168 HB -0.11 0.09 0.02 -0.04 2.12 2.08 2awiA1 VAL 168 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2awiA1 VAL 168 HG23 0.04 0.02 -0.38 -0.04 0.95 0.59 2awiA1 SER 169 H -0.44 0.60 0.17 -0.55 8.46 8.25 2awiA1 SER 169 HA -0.20 0.02 0.33 -0.75 4.49 3.88 2awiA1 SER 169 HB2 -0.23 -0.01 -0.00 -0.04 3.95 3.67 2awiA1 SER 169 HB3 -1.13 0.05 0.07 -0.04 3.93 2.87 2awiA1 SER 170 H -0.13 0.22 -0.28 -0.55 8.46 7.73 2awiA1 SER 170 HA -0.09 0.03 0.33 -0.75 4.49 4.01 2awiA1 SER 170 HB2 -0.04 0.02 0.01 -0.04 3.95 3.90 2awiA1 SER 170 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.85 2awiA1 ILE 171 H -0.09 0.49 -0.48 -0.55 8.25 7.61 2awiA1 ILE 171 HA -0.12 0.10 0.53 -0.75 4.18 3.94 2awiA1 ILE 171 HB -0.11 0.13 0.09 -0.04 1.89 1.96 2awiA1 ILE 171 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.32 2awiA1 ILE 171 HG13 -0.04 -0.04 -0.09 -0.04 1.21 1.00 2awiA1 ILE 171 HG23 -0.41 -0.03 -0.07 -0.04 0.93 0.38 2awiA1 ILE 171 HD13 0.04 -0.02 0.01 -0.04 0.88 0.86 2awiA1 ILE 172 H -0.08 0.31 -0.12 -0.55 8.25 7.81 2awiA1 ILE 172 HA -0.05 0.03 0.45 -0.75 4.18 3.85 2awiA1 ILE 172 HB 0.09 0.05 0.11 -0.04 1.89 2.09 2awiA1 ILE 172 HG12 0.02 -0.06 -0.10 -0.04 1.49 1.31 2awiA1 ILE 172 HG13 -0.03 0.13 -0.15 -0.04 1.21 1.12 2awiA1 ILE 172 HG23 0.23 -0.02 -0.19 -0.04 0.93 0.91 2awiA1 ILE 172 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 2awiA1 LYS 173 H -0.04 0.33 -0.01 -0.55 8.42 8.15 2awiA1 LYS 173 HA 0.13 -0.06 0.28 -0.75 4.32 3.92 2awiA1 LYS 173 HB2 -0.08 0.10 -0.01 -0.04 1.87 1.84 2awiA1 LYS 173 HB3 -0.12 -0.04 -0.04 -0.04 1.79 1.55 2awiA1 LYS 173 HG2 -0.14 0.20 0.08 -0.04 1.46 1.55 2awiA1 LYS 173 HG3 -0.18 -0.07 -0.06 -0.04 1.46 1.10 2awiA1 LYS 173 HD2 -0.64 -0.00 -0.04 -0.04 1.69 0.97 2awiA1 LYS 173 HD3 -0.86 -0.02 -0.03 -0.04 1.68 0.73 2awiA1 LYS 173 HE2 -0.32 -0.03 -0.06 -0.04 2.99 2.54 2awiA1 LYS 173 HE3 -0.29 -0.02 -0.09 -0.04 2.99 2.55 2awiA1 PRO 174 HA 0.01 0.09 0.26 -0.51 4.44 4.29 2awiA1 PRO 174 HB2 0.06 -0.03 0.02 -0.04 2.28 2.29 2awiA1 PRO 174 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 2awiA1 PRO 174 HG2 -0.33 0.16 -0.10 -0.04 2.03 1.72 2awiA1 PRO 174 HG3 -0.06 -0.01 -0.00 -0.04 2.03 1.92 2awiA1 PRO 174 HD2 -0.10 -0.11 -0.93 -0.04 3.68 2.49 2awiA1 PRO 174 HD3 -0.06 0.07 -0.06 -0.04 3.65 3.56 2awiA1 TYR 176 HA 0.05 -0.18 0.05 -0.75 4.56 3.73 2awiA1 TYR 176 HB2 0.12 0.07 0.00 -0.04 3.06 3.21 2awiA1 TYR 176 HB3 0.02 -0.12 0.03 -0.04 2.98 2.87 2awiA1 TYR 176 HD2 0.04 0.10 -0.01 -0.04 7.15 7.24 2awiA1 TYR 176 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 2awiA1 PRO 177 HA 0.27 -0.01 0.33 -0.51 4.44 4.52 2awiA1 PRO 177 HB2 0.05 0.10 -0.01 -0.04 2.28 2.38 2awiA1 PRO 177 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 2awiA1 PRO 177 HG2 0.01 -0.00 -0.05 -0.04 2.03 1.95 2awiA1 PRO 177 HG3 -0.09 -0.02 0.03 -0.04 2.03 1.91 2awiA1 PRO 177 HD2 0.05 0.13 0.35 -0.04 3.68 4.17 2awiA1 PRO 177 HD3 0.05 0.04 0.12 -0.04 3.65 3.82 2awiA1 ILE 178 H 0.22 0.11 0.11 -0.55 8.25 8.14 2awiA1 ILE 178 HA 0.02 0.11 0.62 -0.75 4.18 4.17 2awiA1 ILE 178 HB 0.10 0.00 0.03 -0.04 1.89 1.98 2awiA1 ILE 178 HG12 0.09 -0.00 0.03 -0.04 1.49 1.57 2awiA1 ILE 178 HG13 0.06 -0.04 -0.02 -0.04 1.21 1.17 2awiA1 ILE 178 HG23 0.11 -0.03 -0.11 -0.04 0.93 0.86 2awiA1 ILE 178 HD13 -0.36 0.03 -0.06 -0.04 0.88 0.45 2awiA1 VAL 179 H 0.06 0.04 0.20 -0.55 8.24 7.98 2awiA1 VAL 179 HA 0.08 0.27 0.97 -0.75 4.13 4.70 2awiA1 VAL 179 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 2awiA1 VAL 179 HG13 0.06 0.05 -0.13 -0.04 0.97 0.91 2awiA1 VAL 179 HG23 0.04 -0.00 0.02 -0.04 0.95 0.96 2awiA1 ASP 180 H -0.05 0.07 0.17 -0.55 8.40 8.04 2awiA1 ASP 180 HA -0.19 0.23 0.98 -0.75 4.63 4.89 2awiA1 ASP 180 HB2 -0.52 -0.04 0.02 -0.04 2.71 2.13 2awiA1 ASP 180 HB3 -0.72 0.07 -0.01 -0.04 2.70 2.00 2awiA1 SER 181 H -0.29 0.25 0.13 -0.55 8.46 8.02 2awiA1 SER 181 HA 0.01 0.09 0.70 -0.75 4.49 4.54 2awiA1 SER 181 HB2 -0.02 0.02 -0.11 -0.04 3.95 3.79 2awiA1 SER 181 HB3 -0.09 0.21 0.03 -0.04 3.93 4.04 2awiA1 PHE 182 H 0.00 0.14 0.06 -0.55 8.34 7.99 2awiA1 PHE 182 HA -0.07 0.28 0.93 -0.75 4.62 4.99 2awiA1 PHE 182 HB2 -1.05 -0.05 0.12 -0.04 3.15 2.12 2awiA1 PHE 182 HB3 -0.22 -0.02 0.22 -0.04 3.06 2.99 2awiA1 PHE 182 HD2 -0.56 -0.01 -0.01 -0.04 7.28 6.66 2awiA1 PHE 182 HE2 -0.08 0.03 -0.03 -0.04 7.38 7.25 2awiA1 PHE 182 HZ -0.05 0.03 -0.04 -0.04 7.32 7.21 2awiA1 GLY 183 H 0.13 0.20 -0.16 -0.55 8.43 8.05 2awiA1 GLY 183 HA2 0.18 0.10 0.36 -0.51 4.01 4.15 2awiA1 GLY 183 HA3 0.19 0.20 0.90 -0.51 4.01 4.79 2awiA1 LYS 184 H 0.15 0.22 0.16 -0.55 8.42 8.39 2awiA1 LYS 184 HA 0.11 0.11 0.46 -0.75 4.32 4.24 2awiA1 LYS 184 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 2awiA1 LYS 184 HB3 0.07 0.07 0.03 -0.04 1.79 1.92 2awiA1 LYS 184 HG2 0.07 0.04 0.04 -0.04 1.46 1.57 2awiA1 LYS 184 HG3 0.10 -0.03 0.08 -0.04 1.46 1.57 2awiA1 LYS 184 HD2 0.07 -0.00 0.02 -0.04 1.69 1.75 2awiA1 LYS 184 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 2awiA1 LYS 184 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 2awiA1 LYS 184 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 2awiA1 ASP 185 H 0.10 0.10 -0.09 -0.55 8.40 7.97 2awiA1 ASP 185 HA 0.07 0.13 0.41 -0.75 4.63 4.48 2awiA1 ASP 185 HB2 0.09 -0.04 0.08 -0.04 2.71 2.80 2awiA1 ASP 185 HB3 0.08 0.05 -0.02 -0.04 2.70 2.76 2awiA1 TYR 186 H 0.27 0.12 -0.29 -0.55 8.29 7.83 2awiA1 TYR 186 HA 0.12 -0.00 0.38 -0.75 4.56 4.31 2awiA1 TYR 186 HB2 0.17 0.02 0.06 -0.04 3.06 3.27 2awiA1 TYR 186 HB3 0.16 0.08 -0.15 -0.04 2.98 3.03 2awiA1 TYR 186 HD2 0.15 -0.11 -0.01 -0.04 7.15 7.14 2awiA1 TYR 186 HE2 0.11 0.11 0.02 -0.04 6.85 7.05 2awiA1 ASP 187 H 0.24 0.54 -0.15 -0.55 8.40 8.48 2awiA1 ASP 187 HA 0.04 0.02 0.33 -0.75 4.63 4.27 2awiA1 ASP 187 HB2 0.10 0.10 0.20 -0.04 2.71 3.07 2awiA1 ASP 187 HB3 0.08 0.10 0.00 -0.04 2.70 2.84 2awiA1 LEU 188 H 0.08 0.51 -0.19 -0.55 8.37 8.23 2awiA1 LEU 188 HA 0.12 -0.01 0.42 -0.75 4.35 4.13 2awiA1 LEU 188 HB2 0.06 0.13 0.19 -0.04 1.64 1.97 2awiA1 LEU 188 HB3 0.07 0.06 0.11 -0.04 1.64 1.84 2awiA1 LEU 188 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 2awiA1 LEU 188 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2awiA1 LEU 188 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 2awiA1 THR 189 H 0.05 0.46 -0.09 -0.55 8.28 8.14 2awiA1 THR 189 HA 0.08 0.02 0.39 -0.75 4.39 4.13 2awiA1 THR 189 HB -0.02 0.06 0.14 -0.04 4.32 4.46 2awiA1 THR 189 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 2awiA1 ILE 190 H -0.11 0.54 -0.10 -0.55 8.25 8.02 2awiA1 ILE 190 HA 0.07 0.06 0.44 -0.75 4.18 4.00 2awiA1 ILE 190 HB 0.01 0.02 0.06 -0.04 1.89 1.93 2awiA1 ILE 190 HG12 -0.11 0.15 0.15 -0.04 1.49 1.63 2awiA1 ILE 190 HG13 0.06 0.03 -0.21 -0.04 1.21 1.05 2awiA1 ILE 190 HG23 -0.61 0.05 -0.00 -0.04 0.93 0.32 2awiA1 ILE 190 HD13 -0.06 -0.04 -0.05 -0.04 0.88 0.69 2awiA1 GLN 191 H 0.13 0.32 -0.46 -0.55 8.47 7.91 2awiA1 GLN 191 HA 0.20 0.09 0.61 -0.75 4.36 4.51 2awiA1 GLN 191 HB2 0.31 0.19 0.24 -0.04 2.15 2.84 2awiA1 GLN 191 HB3 0.50 -0.12 -0.01 -0.04 2.02 2.35 2awiA1 GLN 191 HG2 0.49 -0.03 0.03 -0.04 2.40 2.85 2awiA1 GLN 191 HG3 0.20 0.06 -0.02 -0.04 2.39 2.60 2awiA1 GLN 191 HE21 0.11 0.20 0.04 -0.04 6.97 7.28 2awiA1 GLN 191 HE22 0.13 0.32 -0.23 -0.04 7.69 7.87 2awiA1 THR 192 H 0.15 0.51 0.04 -0.55 8.28 8.44 2awiA1 THR 192 HA -0.32 -0.03 0.38 -0.75 4.39 3.67 2awiA1 THR 192 HB 0.06 0.12 0.11 -0.04 4.32 4.57 2awiA1 THR 192 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.11 2awiA1 VAL 193 H 0.03 0.34 -0.31 -0.55 8.24 7.74 2awiA1 VAL 193 HA -0.05 0.04 0.31 -0.75 4.13 3.68 2awiA1 VAL 193 HB 0.09 0.09 0.04 -0.04 2.12 2.31 2awiA1 VAL 193 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2awiA1 VAL 193 HG23 0.10 0.03 0.09 -0.04 0.95 1.13 2awiA1 LEU 194 H -0.07 0.28 -0.23 -0.55 8.37 7.80 2awiA1 LEU 194 HA -0.29 0.03 0.36 -0.75 4.35 3.70 2awiA1 LEU 194 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 2awiA1 LEU 194 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.60 2awiA1 LEU 194 HG -0.03 0.22 0.17 -0.04 1.64 1.95 2awiA1 LEU 194 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.94 2awiA1 LEU 194 HD23 -0.63 -0.01 -0.03 -0.04 0.89 0.18 2awiA1 LYS 195 H -0.29 0.51 -0.14 -0.55 8.42 7.96 2awiA1 LYS 195 HA -0.31 -0.01 0.35 -0.75 4.32 3.60 2awiA1 LYS 195 HB2 -0.65 -0.00 0.09 -0.04 1.87 1.27 2awiA1 LYS 195 HB3 -0.55 0.10 0.12 -0.04 1.79 1.42 2awiA1 LYS 195 HG2 -0.29 -0.03 -0.00 -0.04 1.46 1.10 2awiA1 LYS 195 HG3 -0.49 -0.10 -0.00 -0.04 1.46 0.83 2awiA1 LYS 195 HD2 -0.23 0.06 -0.48 -0.04 1.69 1.00 2awiA1 LYS 195 HD3 -0.19 -0.03 -0.11 -0.04 1.68 1.32 2awiA1 LYS 195 HE2 -0.31 -0.09 -0.06 -0.04 2.99 2.49 2awiA1 LYS 195 HE3 -0.45 0.07 -0.03 -0.04 2.99 2.55 2awiA1 ASN 196 H -0.23 0.66 -0.08 -0.55 8.53 8.33 2awiA1 ASN 196 HA -0.16 0.01 0.45 -0.75 4.76 4.31 2awiA1 ASN 196 HB2 -0.12 0.09 0.13 -0.04 2.88 2.94 2awiA1 ASN 196 HB3 -0.09 0.02 -0.00 -0.04 2.79 2.67 2awiA1 ASN 196 HD21 -0.06 -0.08 -0.05 -0.04 7.03 6.79 2awiA1 ASN 196 HD22 -0.06 -0.00 -0.07 -0.04 7.74 7.57 2awiA1 ALA 197 H -0.29 0.72 -0.08 -0.55 8.40 8.19 2awiA1 ALA 197 HA -0.19 0.03 0.45 -0.75 4.34 3.87 2awiA1 ALA 197 HB3 -0.92 -0.00 0.07 -0.04 1.41 0.51 2awiA1 LEU 198 H -0.36 0.76 -0.10 -0.55 8.37 8.12 2awiA1 LEU 198 HA -0.08 -0.02 0.40 -0.75 4.35 3.89 2awiA1 LEU 198 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.52 2awiA1 LEU 198 HB3 -0.17 0.10 0.11 -0.04 1.64 1.63 2awiA1 LEU 198 HG -0.08 -0.00 -0.21 -0.04 1.64 1.31 2awiA1 LEU 198 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 2awiA1 LEU 198 HD23 -0.09 -0.03 -0.09 -0.04 0.89 0.64 2awiA1 THR 199 H -0.16 0.45 -0.26 -0.55 8.28 7.76 2awiA1 THR 199 HA -0.06 -0.02 0.42 -0.75 4.39 3.97 2awiA1 THR 199 HB -0.10 0.13 0.16 -0.04 4.32 4.46 2awiA1 THR 199 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 2awiA1 ILE 200 H -0.13 0.44 -0.13 -0.55 8.25 7.88 2awiA1 ILE 200 HA -0.08 0.04 0.43 -0.75 4.18 3.81 2awiA1 ILE 200 HB -0.17 0.10 0.20 -0.04 1.89 1.98 2awiA1 ILE 200 HG12 -0.04 -0.03 0.07 -0.04 1.49 1.45 2awiA1 ILE 200 HG13 -0.07 0.06 0.13 -0.04 1.21 1.29 2awiA1 ILE 200 HG23 -0.15 -0.03 -0.03 -0.04 0.93 0.68 2awiA1 ILE 200 HD13 0.03 -0.02 0.03 -0.04 0.88 0.89 2awiA1 SER 201 H -0.19 0.41 -0.22 -0.55 8.46 7.91 2awiA1 SER 201 HA -0.25 -0.03 0.35 -0.75 4.49 3.81 2awiA1 SER 201 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2awiA1 SER 201 HB3 0.00 -0.10 -0.06 -0.04 3.93 3.73 2awiA1 ILE 202 H -0.06 0.48 -0.29 -0.55 8.25 7.83 2awiA1 ILE 202 HA 0.01 -0.03 0.25 -0.75 4.18 3.65 2awiA1 ILE 202 HB -0.03 0.18 0.16 -0.04 1.89 2.16 2awiA1 ILE 202 HG12 -0.01 0.13 0.04 -0.04 1.49 1.61 2awiA1 ILE 202 HG13 -0.03 -0.08 0.03 -0.04 1.21 1.09 2awiA1 ILE 202 HG23 -0.03 -0.03 0.05 -0.04 0.93 0.88 2awiA1 ILE 202 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 2awiA1 ASN 204 HA -0.02 -0.06 0.30 -0.75 4.76 4.23 2awiA1 ASN 204 HB2 -0.08 -0.02 0.09 -0.04 2.88 2.82 2awiA1 ASN 204 HB3 -0.02 -0.09 0.18 -0.04 2.79 2.82 2awiA1 ASN 204 HD21 -0.05 -0.07 0.06 -0.04 7.03 6.92 2awiA1 ASN 204 HD22 -0.16 -0.09 0.01 -0.04 7.74 7.46 2awiA1 ARG 205 H -0.01 0.54 -0.65 -0.55 8.46 7.79 2awiA1 ARG 205 HA 0.00 0.05 0.27 -0.75 4.34 3.90 2awiA1 ARG 205 HB2 0.00 0.01 -0.01 -0.04 1.90 1.86 2awiA1 ARG 205 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 2awiA1 ARG 205 HG2 -0.01 -0.10 0.19 -0.04 1.67 1.71 2awiA1 ARG 205 HG3 -0.01 0.01 0.11 -0.04 1.67 1.75 2awiA1 ARG 205 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2awiA1 ARG 205 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.17 2awiA1 ASN 206 H -0.02 0.48 -0.70 -0.55 8.53 7.74 2awiA1 ASN 206 HA 0.02 0.04 0.57 -0.75 4.76 4.64 2awiA1 ASN 206 HB2 -0.03 0.17 0.06 -0.04 2.88 3.04 2awiA1 ASN 206 HB3 -0.03 -0.06 0.21 -0.04 2.79 2.87 2awiA1 ASN 206 HD21 0.07 -0.03 0.01 -0.04 7.03 7.04 2awiA1 ASN 206 HD22 0.03 0.09 0.03 -0.04 7.74 7.84 2awiA1 LEU 207 H 0.04 0.42 0.17 -0.55 8.37 8.44 2awiA1 LEU 207 HA 0.20 0.09 0.27 -0.75 4.35 4.16 2awiA1 LEU 207 HB2 0.04 -0.02 0.09 -0.04 1.64 1.72 2awiA1 LEU 207 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 2awiA1 LEU 207 HG -0.02 0.17 0.05 -0.04 1.64 1.80 2awiA1 LEU 207 HD13 -0.20 0.02 -0.10 -0.04 0.93 0.60 2awiA1 LEU 207 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 2awiA1 LYS 208 H 0.06 0.14 -0.12 -0.55 8.42 7.95 2awiA1 LYS 208 HA 0.09 0.13 0.52 -0.75 4.32 4.31 2awiA1 LYS 208 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 2awiA1 LYS 208 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 2awiA1 LYS 208 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 2awiA1 LYS 208 HG3 0.01 0.03 -0.32 -0.04 1.46 1.15 2awiA1 LYS 208 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2awiA1 LYS 208 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2awiA1 LYS 208 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2awiA1 LYS 208 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2awiA1 GLU 209 H 0.05 0.16 -0.26 -0.55 8.60 8.01 2awiA1 GLU 209 HA 0.00 0.09 0.46 -0.75 4.29 4.09 2awiA1 GLU 209 HB2 0.05 0.15 0.09 -0.04 2.09 2.34 2awiA1 GLU 209 HB3 0.20 0.02 -0.04 -0.04 1.99 2.13 2awiA1 GLU 209 HG2 0.07 -0.06 -0.02 -0.04 2.34 2.29 2awiA1 GLU 209 HG3 0.21 0.04 -0.00 -0.04 2.34 2.55 2awiA1 ALA 210 H 0.08 0.49 -0.19 -0.55 8.40 8.23 2awiA1 ALA 210 HA 0.13 0.01 0.30 -0.75 4.34 4.03 2awiA1 ALA 210 HB3 0.08 0.06 -0.06 -0.04 1.41 1.45 2awiA1 GLN 211 H -0.05 0.46 -0.29 -0.55 8.47 8.04 2awiA1 GLN 211 HA -0.42 -0.01 0.34 -0.75 4.36 3.52 2awiA1 GLN 211 HB2 -0.15 0.09 0.09 -0.04 2.15 2.14 2awiA1 GLN 211 HB3 -0.03 0.10 0.04 -0.04 2.02 2.09 2awiA1 GLN 211 HG2 -0.09 -0.03 -0.09 -0.04 2.40 2.15 2awiA1 GLN 211 HG3 -0.19 -0.03 0.01 -0.04 2.39 2.13 2awiA1 GLN 211 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 2awiA1 GLN 211 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2awiA1 TYR 212 H 0.02 0.35 -0.44 -0.55 8.29 7.66 2awiA1 TYR 212 HA -0.15 0.01 0.35 -0.75 4.56 4.02 2awiA1 TYR 212 HB2 -0.21 0.03 0.14 -0.04 3.06 2.97 2awiA1 TYR 212 HB3 -0.45 0.25 0.23 -0.04 2.98 2.97 2awiA1 TYR 212 HD2 -1.01 -0.01 -0.04 -0.04 7.15 6.05 2awiA1 TYR 212 HE2 -0.21 0.02 -0.10 -0.04 6.85 6.52 2awiA1 TYR 213 H -0.15 0.51 -0.08 -0.55 8.29 8.02 2awiA1 TYR 213 HA -0.37 -0.00 0.40 -0.75 4.56 3.84 2awiA1 TYR 213 HB2 -0.07 0.11 0.09 -0.04 3.06 3.15 2awiA1 TYR 213 HB3 -0.12 -0.04 0.02 -0.04 2.98 2.80 2awiA1 TYR 213 HD2 -0.08 -0.01 -0.12 -0.04 7.15 6.90 2awiA1 TYR 213 HE2 0.17 0.00 -0.11 -0.04 6.85 6.88 2awiA1 ILE 214 H -0.06 0.66 -0.13 -0.55 8.25 8.17 2awiA1 ILE 214 HA 0.02 -0.04 0.37 -0.75 4.18 3.77 2awiA1 ILE 214 HB -0.19 0.09 0.10 -0.04 1.89 1.85 2awiA1 ILE 214 HG12 -0.08 -0.06 -0.03 -0.04 1.49 1.28 2awiA1 ILE 214 HG13 -0.12 0.26 0.01 -0.04 1.21 1.31 2awiA1 ILE 214 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2awiA1 ILE 214 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.41 2awiA1 ASN 215 H -0.13 0.64 -0.32 -0.55 8.53 8.17 2awiA1 ASN 215 HA -0.04 -0.02 0.45 -0.75 4.76 4.40 2awiA1 ASN 215 HB2 -0.18 0.27 0.21 -0.04 2.88 3.14 2awiA1 ASN 215 HB3 -0.09 -0.08 -0.01 -0.04 2.79 2.57 2awiA1 ASN 215 HD21 -0.03 -0.08 -0.06 -0.04 7.03 6.82 2awiA1 ASN 215 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 2awiA1 GLN 216 H -0.27 0.55 0.02 -0.55 8.47 8.23 2awiA1 GLN 216 HA -0.05 0.02 0.42 -0.75 4.36 4.00 2awiA1 GLN 216 HB2 -0.25 0.05 0.18 -0.04 2.15 2.08 2awiA1 GLN 216 HB3 -0.14 -0.07 0.02 -0.04 2.02 1.79 2awiA1 GLN 216 HG2 -1.17 0.16 -0.06 -0.04 2.40 1.30 2awiA1 GLN 216 HG3 -0.62 0.02 -0.04 -0.04 2.39 1.70 2awiA1 GLN 216 HE21 -0.11 -0.00 -0.08 -0.04 6.97 6.74 2awiA1 GLN 216 HE22 -0.61 0.04 -0.05 -0.04 7.69 7.03 2awiA1 PHE 217 H 0.11 0.72 -0.13 -0.55 8.34 8.49 2awiA1 PHE 217 HA 0.01 -0.01 0.39 -0.75 4.62 4.25 2awiA1 PHE 217 HB2 -0.04 0.00 0.06 -0.04 3.15 3.14 2awiA1 PHE 217 HB3 -0.03 0.13 0.10 -0.04 3.06 3.22 2awiA1 PHE 217 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 2awiA1 PHE 217 HE2 0.08 -0.03 -0.06 -0.04 7.38 7.32 2awiA1 PHE 217 HZ 0.09 -0.08 -0.15 -0.04 7.32 7.14 2awiA1 GLU 218 H 0.08 0.59 -0.14 -0.55 8.60 8.58 2awiA1 GLU 218 HA -0.18 -0.03 0.41 -0.75 4.29 3.73 2awiA1 GLU 218 HB2 0.02 0.13 0.15 -0.04 2.09 2.35 2awiA1 GLU 218 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 2awiA1 GLU 218 HG2 0.14 0.14 0.09 -0.04 2.34 2.66 2awiA1 GLU 218 HG3 0.05 -0.04 -0.00 -0.04 2.34 2.30 2awiA1 HIS 219 H 0.05 0.50 -0.38 -0.55 8.41 8.03 2awiA1 HIS 219 HA -0.05 0.03 0.45 -0.75 4.63 4.30 2awiA1 HIS 219 HB2 -0.04 0.03 0.09 -0.04 3.26 3.31 2awiA1 HIS 219 HB3 -0.03 0.14 0.16 -0.04 3.20 3.43 2awiA1 HIS 219 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.85 2awiA1 HIS 219 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2awiA1 LEU 220 H -0.11 0.45 -0.22 -0.55 8.37 7.93 2awiA1 LEU 220 HA -0.17 0.01 0.35 -0.75 4.35 3.79 2awiA1 LEU 220 HB2 -0.33 0.23 0.11 -0.04 1.64 1.61 2awiA1 LEU 220 HB3 -0.12 -0.15 -0.02 -0.04 1.64 1.31 2awiA1 LEU 220 HG 0.02 0.25 0.11 -0.04 1.64 1.98 2awiA1 LEU 220 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 2awiA1 LEU 220 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 2awiA1 LYS 221 H -0.25 0.35 -0.54 -0.55 8.42 7.43 2awiA1 LYS 221 HA -0.15 -0.02 0.36 -0.75 4.32 3.76 2awiA1 LYS 221 HB2 -0.14 0.27 0.06 -0.04 1.87 2.02 2awiA1 LYS 221 HB3 -0.10 -0.06 0.11 -0.04 1.79 1.69 2awiA1 LYS 221 HG2 -0.18 -0.10 -0.02 -0.04 1.46 1.12 2awiA1 LYS 221 HG3 -0.39 0.06 0.00 -0.04 1.46 1.10 2awiA1 LYS 221 HD2 -0.12 0.07 0.03 -0.04 1.69 1.64 2awiA1 LYS 221 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 2awiA1 LYS 221 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.79 2awiA1 LYS 221 HE3 -0.32 0.01 -0.08 -0.04 2.99 2.56 2awiA1 THR 222 H -0.26 0.58 -0.52 -0.55 8.28 7.54 2awiA1 THR 222 HA -0.09 0.12 0.79 -0.75 4.39 4.44 2awiA1 THR 222 HB -0.08 -0.09 0.11 -0.04 4.32 4.22 2awiA1 THR 222 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 2awiA1 ILE 223 H -0.18 0.37 -0.15 -0.55 8.25 7.74 2awiA1 ILE 223 HA -0.11 0.08 0.54 -0.75 4.18 3.94 2awiA1 ILE 223 HB -0.10 0.07 0.05 -0.04 1.89 1.87 2awiA1 ILE 223 HG12 -0.12 0.12 -0.13 -0.04 1.49 1.32 2awiA1 ILE 223 HG13 -0.28 0.06 -0.02 -0.04 1.21 0.93 2awiA1 ILE 223 HG23 -0.08 0.02 -0.24 -0.04 0.93 0.59 2awiA1 ILE 223 HD13 -0.04 -0.00 -0.29 -0.04 0.88 0.51 2awiA1 LYS 224 H -0.06 0.15 0.19 -0.55 8.42 8.14 2awiA1 LYS 224 HA -0.04 0.06 0.49 -0.75 4.32 4.08 2awiA1 LYS 224 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 2awiA1 LYS 224 HB3 -0.05 -0.02 0.20 -0.04 1.79 1.87 2awiA1 LYS 224 HG2 -0.03 -0.00 -0.27 -0.04 1.46 1.11 2awiA1 LYS 224 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.43 2awiA1 LYS 224 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 2awiA1 LYS 224 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2awiA1 LYS 224 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2awiA1 LYS 224 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2awiA1 ASN 225 H -0.03 0.17 0.19 -0.55 8.53 8.31 2awiA1 ASN 225 HA -0.01 0.04 0.32 -0.75 4.76 4.35 2awiA1 ASN 225 HB2 -0.02 0.19 -0.05 -0.04 2.88 2.95 2awiA1 ASN 225 HB3 -0.00 -0.08 0.18 -0.04 2.79 2.85 2awiA1 ASN 225 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2awiA1 ASN 225 HD22 -0.01 0.04 0.07 -0.04 7.74 7.79 2awiA1 ILE 226 H -0.03 0.33 -0.32 -0.55 8.25 7.67 2awiA1 ILE 226 HA 0.01 -0.03 0.39 -0.75 4.18 3.80 2awiA1 ILE 226 HB -0.05 0.06 -0.12 -0.04 1.89 1.74 2awiA1 ILE 226 HG12 -0.05 0.13 -0.16 -0.04 1.49 1.37 2awiA1 ILE 226 HG13 -0.00 -0.12 -0.30 -0.04 1.21 0.75 2awiA1 ILE 226 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.74 2awiA1 ILE 226 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 2awiA1 SER 227 H 0.04 0.10 -0.00 -0.55 8.46 8.05 2awiA1 SER 227 HA 0.01 0.24 0.88 -0.75 4.49 4.87 2awiA1 SER 227 HB2 0.05 -0.10 0.14 -0.04 3.95 4.00 2awiA1 SER 227 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 2awiA1 ILE 228 H -0.00 0.25 -0.12 -0.55 8.25 7.82 2awiA1 ILE 228 HA 0.07 0.06 0.38 -0.75 4.18 3.93 2awiA1 ILE 228 HB 0.01 -0.00 -0.03 -0.04 1.89 1.83 2awiA1 ILE 228 HG12 -0.05 0.01 -0.14 -0.04 1.49 1.27 2awiA1 ILE 228 HG13 -0.10 0.06 -0.08 -0.04 1.21 1.05 2awiA1 ILE 228 HG23 0.12 0.01 -0.19 -0.04 0.93 0.83 2awiA1 ILE 228 HD13 -0.19 0.02 -0.26 -0.04 0.88 0.41 2awiA1 ASN 229 H 0.17 0.16 0.13 -0.55 8.53 8.44 2awiA1 ASN 229 HA -0.04 0.13 0.59 -0.75 4.76 4.67 2awiA1 ASN 229 HB2 -0.13 0.13 0.11 -0.04 2.88 2.96 2awiA1 ASN 229 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.89 2awiA1 ASN 229 HD21 -0.22 0.04 0.01 -0.04 7.03 6.82 2awiA1 ASN 229 HD22 -0.29 0.08 0.03 -0.04 7.74 7.51 2awiA1 GLY 230 H -0.12 0.26 0.17 -0.55 8.43 8.20 2awiA1 GLY 230 HA2 -0.01 0.11 0.30 -0.51 4.01 3.90 2awiA1 GLY 230 HA3 -0.18 0.12 0.30 -0.51 4.01 3.75 2awiA1 TYR 231 H -0.19 0.11 -0.15 -0.55 8.29 7.51 2awiA1 TYR 231 HA 0.18 0.14 0.44 -0.75 4.56 4.56 2awiA1 TYR 231 HB2 -0.04 -0.03 0.03 -0.04 3.06 2.99 2awiA1 TYR 231 HB3 0.18 0.05 -0.01 -0.04 2.98 3.16 2awiA1 TYR 231 HD2 0.06 0.00 0.00 -0.04 7.15 7.17 2awiA1 TYR 231 HE2 0.02 0.05 -0.02 -0.04 6.85 6.86 2awiA1 TYR 232 H 0.19 0.10 -0.26 -0.55 8.29 7.76 2awiA1 TYR 232 HA 0.02 0.07 0.45 -0.75 4.56 4.35 2awiA1 TYR 232 HB2 0.12 0.10 0.13 -0.04 3.06 3.37 2awiA1 TYR 232 HB3 -0.10 0.04 -0.03 -0.04 2.98 2.86 2awiA1 TYR 232 HD2 0.08 -0.03 -0.09 -0.04 7.15 7.07 2awiA1 TYR 232 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 2awiA1 ASP 233 H 0.24 0.52 -0.16 -0.55 8.40 8.45 2awiA1 ASP 233 HA 0.26 0.04 0.35 -0.75 4.63 4.53 2awiA1 ASP 233 HB2 0.28 0.00 -0.04 -0.04 2.71 2.91 2awiA1 ASP 233 HB3 0.13 0.11 0.03 -0.04 2.70 2.93 2awiA1 LEU 234 H 0.18 0.28 -0.49 -0.55 8.37 7.80 2awiA1 LEU 234 HA 0.08 0.08 0.48 -0.75 4.35 4.24 2awiA1 LEU 234 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 2awiA1 LEU 234 HB3 0.28 0.07 0.11 -0.04 1.64 2.06 2awiA1 LEU 234 HG -0.33 -0.01 -0.05 -0.04 1.64 1.20 2awiA1 LEU 234 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.81 2awiA1 LEU 234 HD23 -0.58 -0.01 -0.05 -0.04 0.89 0.21 2awiA1 GLU 235 H 0.30 0.52 0.02 -0.55 8.60 8.89 2awiA1 GLU 235 HA 0.27 0.07 0.45 -0.75 4.29 4.32 2awiA1 GLU 235 HB2 0.08 0.02 0.10 -0.04 2.09 2.25 2awiA1 GLU 235 HB3 0.08 0.00 0.18 -0.04 1.99 2.21 2awiA1 GLU 235 HG2 -0.03 0.02 -0.22 -0.04 2.34 2.07 2awiA1 GLU 235 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2awiA1 ILE 236 H -0.04 0.77 -0.01 -0.55 8.25 8.42 2awiA1 ILE 236 HA -0.11 0.05 0.42 -0.75 4.18 3.79 2awiA1 ILE 236 HB -0.49 0.14 0.08 -0.04 1.89 1.59 2awiA1 ILE 236 HG12 -0.37 -0.00 -0.01 -0.04 1.49 1.07 2awiA1 ILE 236 HG13 -0.40 -0.01 0.07 -0.04 1.21 0.83 2awiA1 ILE 236 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.41 2awiA1 ILE 236 HD13 -1.27 -0.02 -0.09 -0.04 0.88 -0.54 2awiA1 ASN 237 H 0.06 0.34 -0.51 -0.55 8.53 7.87 2awiA1 ASN 237 HA 0.05 0.03 0.43 -0.75 4.76 4.51 2awiA1 ASN 237 HB2 0.09 0.36 0.20 -0.04 2.88 3.49 2awiA1 ASN 237 HB3 0.09 0.08 0.05 -0.04 2.79 2.97 2awiA1 ASN 237 HD21 0.06 -0.03 0.00 -0.04 7.03 7.02 2awiA1 ASN 237 HD22 0.10 0.05 0.02 -0.04 7.74 7.86 2awiA1 TYR 238 H 0.20 0.33 -0.47 -0.55 8.29 7.81 2awiA1 TYR 238 HA 0.01 0.02 0.56 -0.75 4.56 4.39 2awiA1 TYR 238 HB2 0.07 -0.04 0.12 -0.04 3.06 3.17 2awiA1 TYR 238 HB3 0.07 0.18 0.25 -0.04 2.98 3.43 2awiA1 TYR 238 HD2 -0.03 0.08 0.05 -0.04 7.15 7.21 2awiA1 TYR 238 HE2 -0.10 -0.00 -0.06 -0.04 6.85 6.65 2awiA1 LEU 239 H 0.04 0.40 -0.15 -0.55 8.37 8.13 2awiA1 LEU 239 HA -0.35 0.06 0.47 -0.75 4.35 3.77 2awiA1 LEU 239 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 2awiA1 LEU 239 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.53 2awiA1 LEU 239 HG 0.18 0.07 0.02 -0.04 1.64 1.87 2awiA1 LEU 239 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.66 2awiA1 LEU 239 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2awiA1 LYS 240 H -0.03 0.35 -0.36 -0.55 8.42 7.83 2awiA1 LYS 240 HA 0.02 0.04 0.42 -0.75 4.32 4.06 2awiA1 LYS 240 HB2 0.00 0.07 0.09 -0.04 1.87 1.98 2awiA1 LYS 240 HB3 0.02 0.16 0.14 -0.04 1.79 2.08 2awiA1 LYS 240 HG2 0.06 -0.04 -0.19 -0.04 1.46 1.25 2awiA1 LYS 240 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 2awiA1 LYS 240 HD2 0.04 0.01 -0.03 -0.04 1.69 1.68 2awiA1 LYS 240 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2awiA1 LYS 240 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 2awiA1 LYS 240 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 2awiA1 GLN 241 H -0.05 0.42 -0.27 -0.55 8.47 8.02 2awiA1 GLN 241 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 2awiA1 GLN 241 HB2 -0.13 0.15 0.19 -0.04 2.15 2.32 2awiA1 GLN 241 HB3 -0.06 0.16 0.15 -0.04 2.02 2.22 2awiA1 GLN 241 HG2 0.01 0.45 0.16 -0.04 2.40 2.98 2awiA1 GLN 241 HG3 0.02 -0.10 -0.08 -0.04 2.39 2.18 2awiA1 GLN 241 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 2awiA1 GLN 241 HE22 0.03 0.11 0.00 -0.04 7.69 7.79 2awiA1 ILE 242 H -0.24 0.40 -0.36 -0.55 8.25 7.51 2awiA1 ILE 242 HA -0.11 0.01 0.43 -0.75 4.18 3.76 2awiA1 ILE 242 HB -0.23 0.14 0.15 -0.04 1.89 1.91 2awiA1 ILE 242 HG12 -0.85 0.33 0.13 -0.04 1.49 1.06 2awiA1 ILE 242 HG13 -0.67 -0.02 0.01 -0.04 1.21 0.48 2awiA1 ILE 242 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.75 2awiA1 ILE 242 HD13 -0.36 -0.02 -0.02 -0.04 0.88 0.43 2awiA1 TYR 243 H 0.07 0.49 -0.22 -0.55 8.29 8.09 2awiA1 TYR 243 HA -0.02 0.03 0.37 -0.75 4.56 4.19 2awiA1 TYR 243 HB2 -0.03 0.04 0.09 -0.04 3.06 3.11 2awiA1 TYR 243 HB3 -0.03 0.16 0.21 -0.04 2.98 3.27 2awiA1 TYR 243 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 2awiA1 TYR 243 HE2 0.00 0.10 -0.00 -0.04 6.85 6.91 2awiA1 GLN 244 H 0.11 0.57 -0.21 -0.55 8.47 8.40 2awiA1 GLN 244 HA -0.10 0.02 0.39 -0.75 4.36 3.91 2awiA1 GLN 244 HB2 0.06 0.11 0.10 -0.04 2.15 2.37 2awiA1 GLN 244 HB3 0.04 -0.08 0.03 -0.04 2.02 1.97 2awiA1 GLN 244 HG2 0.14 -0.04 0.00 -0.04 2.40 2.45 2awiA1 GLN 244 HG3 0.17 0.31 0.06 -0.04 2.39 2.89 2awiA1 GLN 244 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.89 2awiA1 GLN 244 HE22 0.09 0.01 -0.07 -0.04 7.69 7.68 2awiA1 PHE 245 H 0.11 0.41 -0.36 -0.55 8.34 7.95 2awiA1 PHE 245 HA -0.07 -0.22 0.43 -0.75 4.62 4.01 2awiA1 PHE 245 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.08 2awiA1 PHE 245 HB3 -0.09 0.17 0.13 -0.04 3.06 3.23 2awiA1 PHE 245 HD2 -0.06 0.16 -0.09 -0.04 7.28 7.25 2awiA1 PHE 245 HE2 -0.31 0.01 -0.19 -0.04 7.38 6.85 2awiA1 PHE 245 HZ -1.86 0.03 -0.08 -0.04 7.32 5.37 2awiA1 LEU 246 H -0.01 0.65 -0.07 -0.55 8.37 8.40 2awiA1 LEU 246 HA -0.20 0.03 0.36 -0.75 4.35 3.78 2awiA1 LEU 246 HB2 -0.14 0.08 0.12 -0.04 1.64 1.65 2awiA1 LEU 246 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 2awiA1 LEU 246 HG 0.04 0.24 0.05 -0.04 1.64 1.93 2awiA1 LEU 246 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2awiA1 LEU 246 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.86 2awiA1 THR 247 H -0.26 0.26 -0.48 -0.55 8.28 7.25 2awiA1 THR 247 HA -0.21 0.07 0.54 -0.75 4.39 4.04 2awiA1 THR 247 HB -0.26 0.03 0.10 -0.04 4.32 4.15 2awiA1 THR 247 HG23 -0.13 -0.03 -0.11 -0.04 1.22 0.90 2awiA1 ASP 248 H -0.17 0.44 -0.14 -0.55 8.40 7.98 2awiA1 ASP 248 HA -0.12 0.15 0.68 -0.75 4.63 4.58 2awiA1 ASP 248 HB2 -0.06 -0.06 0.12 -0.04 2.71 2.68 2awiA1 ASP 248 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.62 2awiA1 LYS 249 H -0.31 0.24 -0.06 -0.55 8.42 7.74 2awiA1 LYS 249 HA -0.97 0.11 0.37 -0.75 4.32 3.08 2awiA1 LYS 249 HB2 -0.15 -0.05 0.09 -0.04 1.87 1.72 2awiA1 LYS 249 HB3 -0.26 -0.06 0.10 -0.04 1.79 1.54 2awiA1 LYS 249 HG2 -0.26 0.02 0.06 -0.04 1.46 1.23 2awiA1 LYS 249 HG3 -0.14 -0.01 0.04 -0.04 1.46 1.31 2awiA1 LYS 249 HD2 -1.43 -0.09 -0.02 -0.04 1.69 0.12 2awiA1 LYS 249 HD3 -1.16 0.36 0.06 -0.04 1.68 0.90 2awiA1 LYS 249 HE2 -0.40 -0.03 -0.04 -0.04 2.99 2.47 2awiA1 LYS 249 HE3 -0.26 0.05 0.03 -0.04 2.99 2.77 2awiA1 ASN 250 H 0.02 0.10 -0.00 -0.55 8.53 8.10 2awiA1 ASN 250 HA 0.07 0.09 0.82 -0.75 4.76 4.98 2awiA1 ASN 250 HB2 0.03 0.28 0.12 -0.04 2.88 3.27 2awiA1 ASN 250 HB3 0.11 -0.07 0.07 -0.04 2.79 2.85 2awiA1 ASN 250 HD21 0.04 -0.03 0.02 -0.04 7.03 7.01 2awiA1 ASN 250 HD22 0.03 0.14 0.04 -0.04 7.74 7.90 2awiA1 ILE 251 H 0.10 0.24 0.21 -0.55 8.25 8.26 2awiA1 ILE 251 HA 0.13 0.16 0.46 -0.75 4.18 4.17 2awiA1 ILE 251 HB 0.09 0.12 0.13 -0.04 1.89 2.19 2awiA1 ILE 251 HG12 0.04 -0.10 -0.04 -0.04 1.49 1.34 2awiA1 ILE 251 HG13 -0.01 0.06 0.05 -0.04 1.21 1.28 2awiA1 ILE 251 HG23 0.05 0.01 0.02 -0.04 0.93 0.97 2awiA1 ILE 251 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 2awiA1 ASP 252 H 0.07 0.17 -0.00 -0.55 8.40 8.08 2awiA1 ASP 252 HA 0.05 0.07 0.41 -0.75 4.63 4.41 2awiA1 ASP 252 HB2 0.05 0.01 0.07 -0.04 2.71 2.80 2awiA1 ASP 252 HB3 0.04 0.05 -0.01 -0.04 2.70 2.73 2awiA1 SER 253 H 0.09 0.14 -0.48 -0.55 8.46 7.66 2awiA1 SER 253 HA 0.03 0.04 0.45 -0.75 4.49 4.26 2awiA1 SER 253 HB2 0.16 0.18 0.03 -0.04 3.95 4.27 2awiA1 SER 253 HB3 0.06 0.28 0.08 -0.04 3.93 4.31 2awiA1 TYR 254 H 0.08 0.29 -0.25 -0.55 8.29 7.86 2awiA1 TYR 254 HA -0.35 0.08 0.45 -0.75 4.56 3.98 2awiA1 TYR 254 HB2 -0.84 0.07 0.12 -0.04 3.06 2.37 2awiA1 TYR 254 HB3 -0.27 0.07 0.15 -0.04 2.98 2.90 2awiA1 TYR 254 HD2 -1.23 -0.00 -0.16 -0.04 7.15 5.72 2awiA1 TYR 254 HE2 -0.26 -0.00 -0.02 -0.04 6.85 6.53 2awiA1 LEU 255 H 0.07 0.54 -0.07 -0.55 8.37 8.37 2awiA1 LEU 255 HA 0.08 0.02 0.47 -0.75 4.35 4.17 2awiA1 LEU 255 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 2awiA1 LEU 255 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 2awiA1 LEU 255 HG 0.07 0.25 -0.01 -0.04 1.64 1.91 2awiA1 LEU 255 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2awiA1 LEU 255 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 2awiA1 ASN 256 H 0.01 0.65 -0.08 -0.55 8.53 8.56 2awiA1 ASN 256 HA 0.02 -0.00 0.38 -0.75 4.76 4.40 2awiA1 ASN 256 HB2 0.01 0.10 0.18 -0.04 2.88 3.13 2awiA1 ASN 256 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 2awiA1 ASN 256 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 2awiA1 ASN 256 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.67 2awiA1 ALA 257 H -0.07 0.51 -0.28 -0.55 8.40 8.02 2awiA1 ALA 257 HA 0.17 -0.00 0.44 -0.75 4.34 4.19 2awiA1 ALA 257 HB3 -0.20 0.05 0.10 -0.04 1.41 1.31 2awiA1 VAL 258 H -0.09 0.53 -0.12 -0.55 8.24 8.02 2awiA1 VAL 258 HA 0.00 0.01 0.44 -0.75 4.13 3.82 2awiA1 VAL 258 HB 0.03 0.09 0.17 -0.04 2.12 2.38 2awiA1 VAL 258 HG13 0.07 -0.04 -0.01 -0.04 0.97 0.95 2awiA1 VAL 258 HG23 -0.08 0.13 0.11 -0.04 0.95 1.06 2awiA1 ASN 259 H 0.03 0.74 -0.16 -0.55 8.53 8.58 2awiA1 ASN 259 HA 0.04 -0.03 0.42 -0.75 4.76 4.44 2awiA1 ASN 259 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 2awiA1 ASN 259 HB3 0.03 0.15 0.16 -0.04 2.79 3.09 2awiA1 ASN 259 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 2awiA1 ASN 259 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2awiA1 ILE 260 H 0.07 0.54 -0.21 -0.55 8.25 8.10 2awiA1 ILE 260 HA -0.02 0.00 0.52 -0.75 4.18 3.93 2awiA1 ILE 260 HB 0.18 0.15 0.20 -0.04 1.89 2.39 2awiA1 ILE 260 HG12 0.02 -0.08 0.01 -0.04 1.49 1.39 2awiA1 ILE 260 HG13 0.06 0.23 0.05 -0.04 1.21 1.51 2awiA1 ILE 260 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.90 2awiA1 ILE 260 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 2awiA1 ILE 261 H 0.05 0.55 -0.07 -0.55 8.25 8.24 2awiA1 ILE 261 HA 0.11 -0.01 0.37 -0.75 4.18 3.89 2awiA1 ILE 261 HB 0.02 0.15 0.17 -0.04 1.89 2.19 2awiA1 ILE 261 HG12 -0.39 -0.07 -0.00 -0.04 1.49 0.99 2awiA1 ILE 261 HG13 -0.12 0.24 0.08 -0.04 1.21 1.37 2awiA1 ILE 261 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2awiA1 ILE 261 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 2awiA1 ASN 262 H 0.08 0.44 -0.36 -0.55 8.53 8.14 2awiA1 ASN 262 HA 0.13 0.01 0.42 -0.75 4.76 4.56 2awiA1 ASN 262 HB2 0.09 -0.01 0.08 -0.04 2.88 3.01 2awiA1 ASN 262 HB3 0.05 0.20 0.15 -0.04 2.79 3.16 2awiA1 ASN 262 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.92 2awiA1 ASN 262 HD22 0.02 0.07 -0.04 -0.04 7.74 7.76 2awiA1 ILE 263 H -0.01 0.43 -0.20 -0.55 8.25 7.92 2awiA1 ILE 263 HA -0.05 0.01 0.46 -0.75 4.18 3.84 2awiA1 ILE 263 HB -0.20 0.20 0.22 -0.04 1.89 2.06 2awiA1 ILE 263 HG12 -0.04 0.20 0.09 -0.04 1.49 1.70 2awiA1 ILE 263 HG13 -0.09 -0.03 0.03 -0.04 1.21 1.08 2awiA1 ILE 263 HG23 -0.26 -0.03 -0.16 -0.04 0.93 0.44 2awiA1 ILE 263 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.79 2awiA1 PHE 264 H 0.03 0.49 -0.20 -0.55 8.34 8.11 2awiA1 PHE 264 HA 0.01 -0.04 0.34 -0.75 4.62 4.18 2awiA1 PHE 264 HB2 0.03 0.24 0.09 -0.04 3.15 3.46 2awiA1 PHE 264 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.00 2awiA1 PHE 264 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.18 2awiA1 PHE 264 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 2awiA1 PHE 264 HZ 0.07 0.02 0.00 -0.04 7.32 7.37 2awiA1 LYS 265 H 0.06 0.30 -0.51 -0.55 8.42 7.71 2awiA1 LYS 265 HA -0.31 -0.00 0.36 -0.75 4.32 3.62 2awiA1 LYS 265 HB2 -0.75 0.01 0.07 -0.04 1.87 1.16 2awiA1 LYS 265 HB3 -0.15 0.19 0.17 -0.04 1.79 1.96 2awiA1 LYS 265 HG2 -0.22 0.01 -0.21 -0.04 1.46 1.00 2awiA1 LYS 265 HG3 -0.68 -0.03 -0.02 -0.04 1.46 0.69 2awiA1 LYS 265 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2awiA1 LYS 265 HD3 -0.15 -0.02 -0.03 -0.04 1.68 1.43 2awiA1 LYS 265 HE2 -0.02 0.09 0.02 -0.04 2.99 3.04 2awiA1 LYS 265 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.82 2awiA1 ILE 266 H -0.04 0.48 -0.01 -0.55 8.25 8.13 2awiA1 ILE 266 HA -0.04 0.02 0.37 -0.75 4.18 3.77 2awiA1 ILE 266 HB -0.03 0.07 0.20 -0.04 1.89 2.09 2awiA1 ILE 266 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.43 2awiA1 ILE 266 HG13 -0.02 0.31 0.14 -0.04 1.21 1.60 2awiA1 ILE 266 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2awiA1 ILE 266 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2awiA1 ILE 267 H -0.02 0.54 -0.09 -0.55 8.25 8.13 2awiA1 ILE 267 HA 0.00 0.10 0.45 -0.75 4.18 3.98 2awiA1 ILE 267 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 2awiA1 ILE 267 HG12 0.03 0.16 0.02 -0.04 1.49 1.65 2awiA1 ILE 267 HG13 0.10 -0.07 -0.26 -0.04 1.21 0.94 2awiA1 ILE 267 HG23 -0.03 0.03 0.02 -0.04 0.93 0.91 2awiA1 ILE 267 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.84 2awiA1 GLY 268 H -0.02 0.39 -0.72 -0.55 8.43 7.54 2awiA1 GLY 268 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 2awiA1 GLY 268 HA3 -0.00 0.11 0.61 -0.51 4.01 4.21 2awiA1 LYS 269 H 0.06 0.44 -0.07 -0.55 8.42 8.30 2awiA1 LYS 269 HA -0.04 0.12 0.75 -0.75 4.32 4.39 2awiA1 LYS 269 HB2 0.27 0.04 0.21 -0.04 1.87 2.35 2awiA1 LYS 269 HB3 -0.06 -0.13 0.11 -0.04 1.79 1.67 2awiA1 LYS 269 HG2 0.10 0.08 -0.13 -0.04 1.46 1.47 2awiA1 LYS 269 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.43 2awiA1 LYS 269 HD2 -0.11 0.08 -0.07 -0.04 1.69 1.55 2awiA1 LYS 269 HD3 -0.15 0.05 -0.07 -0.04 1.68 1.46 2awiA1 LYS 269 HE2 -1.11 -0.05 -0.01 -0.04 2.99 1.78 2awiA1 LYS 269 HE3 -0.32 -0.08 0.00 -0.04 2.99 2.56 2awiA1 GLU 270 H -0.04 0.44 -0.07 -0.55 8.60 8.38 2awiA1 GLU 270 HA -0.02 0.10 0.32 -0.75 4.29 3.93 2awiA1 GLU 270 HB2 -0.05 0.10 0.06 -0.04 2.09 2.16 2awiA1 GLU 270 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 2awiA1 GLU 270 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.30 2awiA1 GLU 270 HG3 -0.02 -0.02 -0.28 -0.04 2.34 1.98 2awiA1 ASP 271 H -0.06 0.16 -0.01 -0.55 8.40 7.95 2awiA1 ASP 271 HA -0.06 0.11 0.37 -0.75 4.63 4.30 2awiA1 ASP 271 HB2 -0.09 -0.04 0.06 -0.04 2.71 2.59 2awiA1 ASP 271 HB3 -0.08 0.07 0.01 -0.04 2.70 2.65 2awiA1 ILE 272 H -0.15 0.09 -0.37 -0.55 8.25 7.27 2awiA1 ILE 272 HA -0.25 0.08 0.45 -0.75 4.18 3.70 2awiA1 ILE 272 HB -0.35 0.09 0.06 -0.04 1.89 1.65 2awiA1 ILE 272 HG12 -0.27 0.04 -0.02 -0.04 1.49 1.19 2awiA1 ILE 272 HG13 -0.22 -0.06 -0.03 -0.04 1.21 0.86 2awiA1 ILE 272 HG23 -1.24 0.01 -0.16 -0.04 0.93 -0.50 2awiA1 ILE 272 HD13 -0.27 0.00 -0.02 -0.04 0.88 0.55 2awiA1 HIS 273 H -0.04 0.49 -0.10 -0.55 8.41 8.22 2awiA1 HIS 273 HA -0.16 0.00 0.39 -0.75 4.63 4.11 2awiA1 HIS 273 HB2 -0.05 0.01 -0.15 -0.04 3.26 3.04 2awiA1 HIS 273 HB3 -0.13 0.08 0.12 -0.04 3.20 3.22 2awiA1 HIS 273 HD2 -0.29 0.04 -0.20 -0.04 6.97 6.48 2awiA1 HIS 273 HE1 -0.23 -0.06 -0.12 -0.04 7.75 7.30 2awiA1 ARG 274 H -0.05 0.81 -0.13 -0.55 8.46 8.53 2awiA1 ARG 274 HA -0.11 0.02 0.37 -0.75 4.34 3.86 2awiA1 ARG 274 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 2awiA1 ARG 274 HB3 -0.07 0.11 0.18 -0.04 1.80 1.99 2awiA1 ARG 274 HG2 -0.04 -0.02 -0.14 -0.04 1.67 1.43 2awiA1 ARG 274 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2awiA1 ARG 274 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.05 2awiA1 ARG 274 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2awiA1 SER 275 H -0.13 0.59 -0.04 -0.55 8.46 8.33 2awiA1 SER 275 HA -0.07 0.03 0.39 -0.75 4.49 4.09 2awiA1 SER 275 HB2 -0.09 -0.01 0.09 -0.04 3.95 3.90 2awiA1 SER 275 HB3 -0.12 0.13 0.17 -0.04 3.93 4.08 2awiA1 LEU 276 H -0.25 0.60 -0.20 -0.55 8.37 7.97 2awiA1 LEU 276 HA -0.19 0.03 0.52 -0.75 4.35 3.95 2awiA1 LEU 276 HB2 -0.37 0.18 0.17 -0.04 1.64 1.57 2awiA1 LEU 276 HB3 -0.48 -0.06 -0.01 -0.04 1.64 1.06 2awiA1 LEU 276 HG -1.02 -0.03 0.03 -0.04 1.64 0.58 2awiA1 LEU 276 HD13 -0.29 0.03 -0.05 -0.04 0.93 0.58 2awiA1 LEU 276 HD23 -0.53 -0.02 -0.07 -0.04 0.89 0.24 2awiA1 VAL 277 H -0.23 0.55 -0.16 -0.55 8.24 7.84 2awiA1 VAL 277 HA -0.08 -0.04 0.45 -0.75 4.13 3.70 2awiA1 VAL 277 HB -0.09 0.20 0.18 -0.04 2.12 2.37 2awiA1 VAL 277 HG13 0.15 -0.06 -0.07 -0.04 0.97 0.96 2awiA1 VAL 277 HG23 -0.40 0.04 0.05 -0.04 0.95 0.60 2awiA1 GLU 278 H 0.02 0.50 -0.10 -0.55 8.60 8.47 2awiA1 GLU 278 HA 0.36 0.02 0.39 -0.75 4.29 4.30 2awiA1 GLU 278 HB2 0.05 0.10 0.13 -0.04 2.09 2.33 2awiA1 GLU 278 HB3 0.18 -0.02 0.03 -0.04 1.99 2.14 2awiA1 GLU 278 HG2 0.13 -0.02 0.02 -0.04 2.34 2.43 2awiA1 GLU 278 HG3 0.05 0.30 0.10 -0.04 2.34 2.75 2awiA1 GLU 279 H -0.01 0.55 -0.18 -0.55 8.60 8.42 2awiA1 GLU 279 HA 0.02 0.03 0.39 -0.75 4.29 3.98 2awiA1 GLU 279 HB2 -0.00 0.08 0.28 -0.04 2.09 2.41 2awiA1 GLU 279 HB3 0.10 -0.04 0.02 -0.04 1.99 2.03 2awiA1 GLU 279 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2awiA1 GLU 279 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2awiA1 LEU 280 H 0.03 0.71 -0.02 -0.55 8.37 8.55 2awiA1 LEU 280 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 2awiA1 LEU 280 HB2 0.09 0.01 0.13 -0.04 1.64 1.83 2awiA1 LEU 280 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 2awiA1 LEU 280 HG -0.03 -0.01 -0.09 -0.04 1.64 1.47 2awiA1 LEU 280 HD13 -0.32 -0.02 0.05 -0.04 0.93 0.61 2awiA1 LEU 280 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 2awiA1 THR 281 H -0.06 0.46 -0.46 -0.55 8.28 7.67 2awiA1 THR 281 HA -0.10 -0.01 0.46 -0.75 4.39 3.99 2awiA1 THR 281 HB -0.42 0.18 0.16 -0.04 4.32 4.20 2awiA1 THR 281 HG23 -0.74 -0.02 -0.07 -0.04 1.22 0.34 2awiA1 LYS 282 H -0.05 0.53 -0.04 -0.55 8.42 8.31 2awiA1 LYS 282 HA -0.03 0.03 0.55 -0.75 4.32 4.11 2awiA1 LYS 282 HB2 0.01 0.12 0.17 -0.04 1.87 2.12 2awiA1 LYS 282 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 2awiA1 LYS 282 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2awiA1 LYS 282 HG3 0.01 0.23 0.10 -0.04 1.46 1.76 2awiA1 LYS 282 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2awiA1 LYS 282 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2awiA1 LYS 282 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 2awiA1 LYS 282 HE3 0.14 -0.00 -0.04 -0.04 2.99 3.04 2awiA1 ILE 283 H 0.01 0.58 0.01 -0.55 8.25 8.30 2awiA1 ILE 283 HA 0.03 0.06 0.38 -0.75 4.18 3.90 2awiA1 ILE 283 HB 0.01 0.00 0.15 -0.04 1.89 2.01 2awiA1 ILE 283 HG12 0.01 0.32 0.05 -0.04 1.49 1.83 2awiA1 ILE 283 HG13 -0.01 -0.10 -0.08 -0.04 1.21 0.99 2awiA1 ILE 283 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2awiA1 ILE 283 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 2awiA1 SER 284 H 0.05 0.58 -0.15 -0.55 8.46 8.39 2awiA1 SER 284 HA 0.20 -0.06 0.32 -0.75 4.49 4.20 2awiA1 SER 284 HB2 0.07 0.10 0.16 -0.04 3.95 4.24 2awiA1 SER 284 HB3 0.17 0.20 -0.03 -0.04 3.93 4.23 2awiA1 ALA 285 H 0.03 0.36 -0.34 -0.55 8.40 7.91 2awiA1 ALA 285 HA 0.05 0.03 0.49 -0.75 4.34 4.15 2awiA1 ALA 285 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2awiA1 LYS 286 H 0.04 0.55 -0.01 -0.55 8.42 8.46 2awiA1 LYS 286 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 2awiA1 LYS 286 HB2 0.04 0.16 0.16 -0.04 1.87 2.20 2awiA1 LYS 286 HB3 0.03 -0.06 0.09 -0.04 1.79 1.81 2awiA1 LYS 286 HG2 0.02 -0.08 0.07 -0.04 1.46 1.43 2awiA1 LYS 286 HG3 0.02 0.10 0.14 -0.04 1.46 1.67 2awiA1 LYS 286 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2awiA1 LYS 286 HD3 0.02 0.04 -0.02 -0.04 1.68 1.67 2awiA1 LYS 286 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 2awiA1 LYS 286 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2awiA1 GLU 287 H 0.12 0.29 -0.55 -0.55 8.60 7.91 2awiA1 GLU 287 HA 0.10 0.12 0.72 -0.75 4.29 4.48 2awiA1 GLU 287 HB2 0.29 0.01 0.03 -0.04 2.09 2.38 2awiA1 GLU 287 HB3 0.23 -0.07 0.11 -0.04 1.99 2.22 2awiA1 GLU 287 HG2 0.11 0.22 -0.03 -0.04 2.34 2.60 2awiA1 GLU 287 HG3 0.17 -0.10 -0.06 -0.04 2.34 2.30 2awiA1 LYS 288 H 0.10 0.60 -0.35 -0.55 8.42 8.22 2awiA1 LYS 288 HA 0.04 0.04 0.35 -0.75 4.32 3.99 2awiA1 LYS 288 HB2 0.00 0.14 0.07 -0.04 1.87 2.04 2awiA1 LYS 288 HB3 -0.03 -0.12 0.20 -0.04 1.79 1.79 2awiA1 LYS 288 HG2 0.03 0.07 -0.34 -0.04 1.46 1.19 2awiA1 LYS 288 HG3 0.00 -0.10 -0.05 -0.04 1.46 1.27 2awiA1 LYS 288 HD2 -0.00 -0.11 0.03 -0.04 1.69 1.57 2awiA1 LYS 288 HD3 0.02 0.25 0.10 -0.04 1.68 2.02 2awiA1 LYS 288 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2awiA1 LYS 288 HE3 0.02 0.12 0.01 -0.04 2.99 3.10 2awiA1 PHE 289 H 0.26 0.77 -0.05 -0.55 8.34 8.77 2awiA1 PHE 289 HA -0.00 0.09 0.82 -0.75 4.62 4.77 2awiA1 PHE 289 HB2 0.12 0.04 -0.00 -0.04 3.15 3.26 2awiA1 PHE 289 HB3 -0.04 -0.06 -0.20 -0.04 3.06 2.72 2awiA1 PHE 289 HD2 -0.04 0.11 -0.12 -0.04 7.28 7.20 2awiA1 PHE 289 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 2awiA1 PHE 289 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 2awiA1 THR 290 H 0.01 0.12 0.07 -0.55 8.28 7.93 2awiA1 THR 290 HA 0.04 0.18 0.67 -0.75 4.39 4.52 2awiA1 THR 290 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 2awiA1 THR 290 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2awiA1 PRO 291 HA 0.18 0.05 0.38 -0.51 4.44 4.54 2awiA1 PRO 291 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.26 2awiA1 PRO 291 HB3 0.14 0.07 0.03 -0.04 2.02 2.22 2awiA1 PRO 291 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.96 2awiA1 PRO 291 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2awiA1 PRO 291 HD2 0.02 0.04 0.19 -0.04 3.68 3.90 2awiA1 PRO 291 HD3 0.06 0.29 0.18 -0.04 3.65 4.14 2awiA1 PRO 292 HA 0.05 0.09 0.40 -0.51 4.44 4.46 2awiA1 PRO 292 HB2 0.09 -0.13 0.04 -0.04 2.28 2.24 2awiA1 PRO 292 HB3 0.07 0.00 0.12 -0.04 2.02 2.17 2awiA1 PRO 292 HG2 0.20 0.04 0.07 -0.04 2.03 2.30 2awiA1 PRO 292 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 2awiA1 PRO 292 HD2 0.22 0.07 0.17 -0.04 3.68 4.10 2awiA1 PRO 292 HD3 0.31 0.20 0.18 -0.04 3.65 4.30 2awiA1 LYS 293 H 0.03 0.14 0.14 -0.55 8.42 8.17 2awiA1 LYS 293 HA 0.01 0.14 0.34 -0.75 4.32 4.04 2awiA1 LYS 293 HB2 -0.01 0.06 0.02 -0.04 1.87 1.90 2awiA1 LYS 293 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 2awiA1 LYS 293 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 2awiA1 LYS 293 HG3 0.00 0.06 0.01 -0.04 1.46 1.50 2awiA1 LYS 293 HD2 0.02 0.10 0.10 -0.04 1.69 1.87 2awiA1 LYS 293 HD3 0.03 -0.30 0.11 -0.04 1.68 1.48 2awiA1 LYS 293 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 2awiA1 LYS 293 HE3 0.02 0.07 0.02 -0.04 2.99 3.06 2awiA1 GLU 294 H 0.02 0.03 -0.21 -0.55 8.60 7.89 2awiA1 GLU 294 HA -0.08 0.07 0.31 -0.75 4.29 3.84 2awiA1 GLU 294 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 2awiA1 GLU 294 HB3 0.08 -0.09 0.06 -0.04 1.99 1.99 2awiA1 GLU 294 HG2 0.28 0.05 -0.27 -0.04 2.34 2.36 2awiA1 GLU 294 HG3 0.21 0.02 -0.06 -0.04 2.34 2.48 2awiA1 VAL 295 H 0.09 0.08 -0.13 -0.55 8.24 7.73 2awiA1 VAL 295 HA 0.25 0.01 0.33 -0.75 4.13 3.96 2awiA1 VAL 295 HB 0.06 0.05 0.00 -0.04 2.12 2.20 2awiA1 VAL 295 HG13 0.08 -0.02 0.04 -0.04 0.97 1.03 2awiA1 VAL 295 HG23 0.06 0.07 -0.11 -0.04 0.95 0.93 2awiA1 THR 296 H 0.04 0.45 -0.32 -0.55 8.28 7.90 2awiA1 THR 296 HA 0.08 0.01 0.38 -0.75 4.39 4.10 2awiA1 THR 296 HB 0.04 -0.04 0.02 -0.04 4.32 4.29 2awiA1 THR 296 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 2awiA1 MET 297 H -0.06 0.56 -0.21 -0.55 8.47 8.21 2awiA1 MET 297 HA -0.03 0.04 0.48 -0.75 4.52 4.26 2awiA1 MET 297 HB2 -0.14 0.07 0.11 -0.04 2.15 2.15 2awiA1 MET 297 HB3 -0.40 0.02 0.07 -0.04 2.03 1.68 2awiA1 MET 297 HG2 -0.14 -0.06 -0.03 -0.04 2.63 2.36 2awiA1 MET 297 HG3 -0.12 0.00 -0.05 -0.04 2.56 2.35 2awiA1 MET 297 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2awiA1 TYR 298 H -0.07 0.29 -0.10 -0.55 8.29 7.87 2awiA1 TYR 298 HA 0.06 0.06 0.42 -0.75 4.56 4.36 2awiA1 TYR 298 HB2 0.07 0.07 0.16 -0.04 3.06 3.32 2awiA1 TYR 298 HB3 0.10 -0.00 -0.04 -0.04 2.98 2.99 2awiA1 TYR 298 HD2 0.11 0.01 -0.08 -0.04 7.15 7.14 2awiA1 TYR 298 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.78 2awiA1 TYR 299 H 0.29 0.51 0.02 -0.55 8.29 8.55 2awiA1 TYR 299 HA 0.05 0.01 0.29 -0.75 4.56 4.16 2awiA1 TYR 299 HB2 0.03 -0.02 -0.04 -0.04 3.06 3.00 2awiA1 TYR 299 HB3 0.04 -0.01 0.07 -0.04 2.98 3.04 2awiA1 TYR 299 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 2awiA1 TYR 299 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 2awiA1 GLU 300 H 0.23 0.38 -0.25 -0.55 8.60 8.41 2awiA1 GLU 300 HA 0.10 -0.04 0.31 -0.75 4.29 3.91 2awiA1 GLU 300 HB2 0.11 0.34 0.21 -0.04 2.09 2.71 2awiA1 GLU 300 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 2awiA1 GLU 300 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 2awiA1 GLU 300 HG3 0.08 -0.05 0.05 -0.04 2.34 2.38 2awiA1 ASN 301 H 0.05 0.35 -0.55 -0.55 8.53 7.83 2awiA1 ASN 301 HA -0.00 0.06 0.47 -0.75 4.76 4.54 2awiA1 ASN 301 HB2 0.06 0.13 0.13 -0.04 2.88 3.16 2awiA1 ASN 301 HB3 0.03 -0.10 0.07 -0.04 2.79 2.75 2awiA1 ASN 301 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 2awiA1 ASN 301 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69