============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 5 0.900 55.815 56.123 17.834 -99.200 -91.000 PHE 6 1.000 53.870 62.830 24.044 -99.200 -91.000 HIS 24 0.900 69.340 58.356 12.396 -99.200 -91.000 PHE 25 1.000 62.797 53.891 14.999 -99.200 -91.000 TYR 34 0.840 56.337 43.931 34.524 -99.200 -91.000 PHE 36 1.000 58.940 45.769 44.061 -99.200 -91.000 TYR 44 0.840 70.694 49.974 45.637 -99.200 -91.000 TRP 46 1.040 59.226 49.022 52.046 -99.200 -91.000 TRP6 46 1.020 58.509 48.761 49.811 -99.200 -91.000 TYR 54 0.840 53.758 42.668 38.363 -99.200 -91.000 HIS 56 0.900 50.226 52.827 39.587 -99.200 -91.000 PHE 63 1.000 62.055 46.329 26.640 -99.200 -91.000 PHE 76 1.000 68.257 61.288 22.091 -99.200 -91.000 HIS 81 0.900 62.013 62.790 37.255 -99.200 -91.000 HIS 83 0.900 61.142 61.244 41.509 -99.200 -91.000 HIS 86 0.900 59.187 60.435 34.954 -99.200 -91.000 TYR 97 0.840 65.547 47.382 21.244 -99.200 -91.000 TYR 103 0.840 72.134 63.240 25.686 -99.200 -91.000 TYR 107 0.840 69.316 60.611 43.381 -99.200 -91.000 TRP 119 1.040 59.224 57.474 47.408 -99.200 -91.000 TRP6 119 1.020 59.086 59.663 46.520 -99.200 -91.000 TYR 123 0.840 67.095 48.320 42.361 -99.200 -91.000 TYR 125 0.840 72.826 58.287 39.507 -99.200 -91.000 HIS 149 0.900 71.729 73.328 18.651 -99.200 -91.000 PHE 150 1.000 71.008 65.923 21.310 -99.200 -91.000 PHE 152 1.000 66.442 61.043 17.006 -99.200 -91.000 TYR 160 0.840 66.029 75.468 26.820 -99.200 -91.000 TYR 162 0.840 72.864 72.557 29.604 -99.200 -91.000 TRP 176 1.040 60.622 69.722 46.077 -99.200 -91.000 TRP6 176 1.020 58.573 68.776 46.726 -99.200 -91.000 TYR 195 0.840 58.440 71.893 28.598 -99.200 -91.000 HIS 204 0.900 64.403 73.666 45.336 -99.200 -91.000 TYR 210 0.840 65.926 76.381 33.151 -99.200 -91.000 PHE 222 1.000 49.400 69.814 33.038 -99.200 -91.000 HIS 224 0.900 54.795 65.383 39.702 -99.200 -91.000 HIS 225 0.900 53.723 61.555 35.614 -99.200 -91.000 HIS 226 0.900 48.290 63.496 38.348 -99.200 -91.000 PHE 236 1.000 57.164 75.906 31.967 -99.200 -91.000 TRP 254 1.040 44.478 65.428 42.179 -99.200 -91.000 TRP6 254 1.020 42.520 64.098 42.088 -99.200 -91.000 TYR 262 0.840 46.110 74.446 34.964 -99.200 -91.000 TRP 265 1.040 43.791 80.206 32.792 -99.200 -91.000 TRP6 265 1.020 45.899 79.355 32.132 -99.200 -91.000 TYR 281 0.840 44.828 51.732 19.105 -99.200 -91.000 PHE 286 1.000 49.696 63.897 19.193 -99.200 -91.000 PHE 293 1.000 52.750 69.045 16.748 -99.200 -91.000 TYR 300 0.840 51.944 53.547 14.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wraA1 GLY 30 HA2 -0.02 0.06 0.21 -0.51 4.01 3.76 1wraA1 GLY 30 HA3 -0.05 -0.48 0.28 -0.51 4.01 3.25 1wraA1 ASN 31 H 0.01 0.16 0.12 -0.55 8.53 8.29 1wraA1 ASN 31 HA 0.01 0.16 0.56 -0.75 4.76 4.73 1wraA1 ASN 31 HB2 0.00 0.15 0.17 -0.04 2.88 3.17 1wraA1 ASN 31 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 1wraA1 ASN 31 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.89 1wraA1 ASN 31 HD22 -0.02 0.11 -0.13 -0.04 7.74 7.65 1wraA1 LYS 32 H 0.09 0.65 0.39 -0.55 8.42 9.00 1wraA1 LYS 32 HA 0.11 0.30 1.13 -0.75 4.32 5.10 1wraA1 LYS 32 HB2 0.18 -0.01 -0.02 -0.04 1.87 1.98 1wraA1 LYS 32 HB3 -0.02 -0.00 -0.11 -0.04 1.79 1.61 1wraA1 LYS 32 HG2 0.07 -0.04 -0.17 -0.04 1.46 1.29 1wraA1 LYS 32 HG3 0.08 -0.08 -0.56 -0.04 1.46 0.86 1wraA1 LYS 32 HD2 0.19 0.04 -0.17 -0.04 1.69 1.71 1wraA1 LYS 32 HD3 0.18 -0.01 -0.18 -0.04 1.68 1.63 1wraA1 LYS 32 HE2 0.10 -0.01 -0.13 -0.04 2.99 2.90 1wraA1 LYS 32 HE3 0.07 -0.04 -0.18 -0.04 2.99 2.80 1wraA1 ILE 33 H 0.13 0.56 0.31 -0.55 8.25 8.69 1wraA1 ILE 33 HA 0.08 0.25 0.93 -0.75 4.18 4.69 1wraA1 ILE 33 HB 0.06 0.02 -0.03 -0.04 1.89 1.89 1wraA1 ILE 33 HG12 -0.68 -0.05 -0.32 -0.04 1.49 0.40 1wraA1 ILE 33 HG13 -0.27 0.09 -0.09 -0.04 1.21 0.90 1wraA1 ILE 33 HG23 0.30 -0.01 0.04 -0.04 0.93 1.22 1wraA1 ILE 33 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.40 1wraA1 HIS 34 H 0.17 0.79 0.26 -0.55 8.41 9.09 1wraA1 HIS 34 HA -0.02 0.16 0.88 -0.75 4.63 4.90 1wraA1 HIS 34 HB2 -0.08 -0.10 0.20 -0.04 3.26 3.24 1wraA1 HIS 34 HB3 -0.10 0.01 -0.15 -0.04 3.20 2.92 1wraA1 HIS 34 HD2 0.03 0.08 -0.28 -0.04 6.97 6.75 1wraA1 HIS 34 HE1 -0.23 0.06 -0.16 -0.04 7.75 7.37 1wraA1 PHE 35 H 0.29 0.79 0.22 -0.55 8.34 9.09 1wraA1 PHE 35 HA 0.06 0.11 0.87 -0.75 4.62 4.90 1wraA1 PHE 35 HB2 0.07 -0.03 0.21 -0.04 3.15 3.36 1wraA1 PHE 35 HB3 0.07 0.06 0.03 -0.04 3.06 3.17 1wraA1 PHE 35 HD2 0.15 0.07 -0.03 -0.04 7.28 7.43 1wraA1 PHE 35 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.35 1wraA1 PHE 35 HZ 0.02 0.00 -0.12 -0.04 7.32 7.18 1wraA1 ILE 36 H 0.08 0.60 0.31 -0.55 8.25 8.69 1wraA1 ILE 36 HA 0.05 0.16 0.53 -0.75 4.18 4.16 1wraA1 ILE 36 HB 0.02 -0.10 0.14 -0.04 1.89 1.91 1wraA1 ILE 36 HG12 -0.02 0.04 -0.07 -0.04 1.49 1.40 1wraA1 ILE 36 HG13 -0.05 -0.10 -0.14 -0.04 1.21 0.88 1wraA1 ILE 36 HG23 0.00 0.03 -0.13 -0.04 0.93 0.80 1wraA1 ILE 36 HD13 -0.04 -0.00 -0.22 -0.04 0.88 0.58 1wraA1 ASN 37 H 0.06 0.49 0.13 -0.55 8.53 8.66 1wraA1 ASN 37 HA 0.07 0.18 0.49 -0.75 4.76 4.74 1wraA1 ASN 37 HB2 0.06 0.13 -0.14 -0.04 2.88 2.89 1wraA1 ASN 37 HB3 0.05 -0.01 -0.30 -0.04 2.79 2.49 1wraA1 ASN 37 HD21 0.06 -0.01 -0.59 -0.04 7.03 6.44 1wraA1 ASN 37 HD22 0.11 0.47 -0.36 -0.04 7.74 7.91 1wraA1 VAL 38 H 0.04 0.43 0.21 -0.55 8.24 8.37 1wraA1 VAL 38 HA 0.01 0.09 0.60 -0.75 4.13 4.07 1wraA1 VAL 38 HB -0.02 -0.02 -0.19 -0.04 2.12 1.85 1wraA1 VAL 38 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1wraA1 VAL 38 HG23 0.00 0.08 -0.38 -0.04 0.95 0.61 1wraA1 GLN 39 H 0.02 0.16 0.09 -0.55 8.47 8.20 1wraA1 GLN 39 HA 0.03 0.24 0.71 -0.75 4.36 4.59 1wraA1 GLN 39 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 1wraA1 GLN 39 HB3 0.04 -0.06 0.06 -0.04 2.02 2.01 1wraA1 GLN 39 HG2 0.03 0.03 0.03 -0.04 2.40 2.46 1wraA1 GLN 39 HG3 0.03 -0.00 0.06 -0.04 2.39 2.43 1wraA1 GLN 39 HE21 0.05 0.04 0.08 -0.04 6.97 7.09 1wraA1 GLN 39 HE22 0.02 0.17 0.03 -0.04 7.69 7.87 1wraA1 GLU 40 H 0.05 0.30 0.15 -0.55 8.60 8.56 1wraA1 GLU 40 HA 0.01 0.12 0.64 -0.75 4.29 4.31 1wraA1 GLU 40 HB2 0.13 0.08 -0.09 -0.04 2.09 2.16 1wraA1 GLU 40 HB3 0.15 -0.07 -0.19 -0.04 1.99 1.83 1wraA1 GLU 40 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1wraA1 GLU 40 HG3 0.04 0.18 -0.18 -0.04 2.34 2.34 1wraA1 GLY 41 H -0.07 0.09 0.10 -0.55 8.43 8.00 1wraA1 GLY 41 HA2 -0.23 -0.00 0.31 -0.51 4.01 3.58 1wraA1 GLY 41 HA3 -0.54 0.11 0.56 -0.51 4.01 3.63 1wraA1 GLY 42 H -0.44 0.18 0.20 -0.55 8.43 7.83 1wraA1 GLY 42 HA2 -0.22 0.34 0.98 -0.51 4.01 4.59 1wraA1 GLY 42 HA3 -0.78 -0.06 0.32 -0.51 4.01 2.98 1wraA1 SER 43 H -0.01 0.55 0.20 -0.55 8.46 8.66 1wraA1 SER 43 HA -0.14 -0.03 0.58 -0.75 4.49 4.15 1wraA1 SER 43 HB2 -0.17 0.10 0.05 -0.04 3.95 3.89 1wraA1 SER 43 HB3 -0.09 0.05 -0.09 -0.04 3.93 3.75 1wraA1 ASP 44 H -0.33 0.43 0.32 -0.55 8.40 8.28 1wraA1 ASP 44 HA 0.10 0.26 1.02 -0.75 4.63 5.25 1wraA1 ASP 44 HB2 0.14 -0.12 0.24 -0.04 2.71 2.93 1wraA1 ASP 44 HB3 0.16 0.10 -0.02 -0.04 2.70 2.89 1wraA1 ALA 45 H 0.06 0.38 0.13 -0.55 8.40 8.42 1wraA1 ALA 45 HA -0.01 0.10 0.09 -0.75 4.34 3.77 1wraA1 ALA 45 HB3 -0.05 0.01 -0.28 -0.04 1.41 1.06 1wraA1 ILE 46 H -0.04 0.52 0.10 -0.55 8.25 8.28 1wraA1 ILE 46 HA -0.09 0.30 1.20 -0.75 4.18 4.84 1wraA1 ILE 46 HB -0.07 0.05 0.23 -0.04 1.89 2.05 1wraA1 ILE 46 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.30 1wraA1 ILE 46 HG13 0.04 -0.20 -0.46 -0.04 1.21 0.55 1wraA1 ILE 46 HG23 -0.32 -0.01 -0.26 -0.04 0.93 0.30 1wraA1 ILE 46 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1wraA1 ILE 47 H -0.07 0.57 0.34 -0.55 8.25 8.54 1wraA1 ILE 47 HA -0.12 0.34 1.42 -0.75 4.18 5.07 1wraA1 ILE 47 HB -0.16 0.10 0.14 -0.04 1.89 1.93 1wraA1 ILE 47 HG12 -0.41 -0.00 -0.10 -0.04 1.49 0.94 1wraA1 ILE 47 HG13 -0.19 -0.13 -0.21 -0.04 1.21 0.64 1wraA1 ILE 47 HG23 -0.19 -0.00 -0.11 -0.04 0.93 0.59 1wraA1 ILE 47 HD13 0.08 0.05 -0.07 -0.04 0.88 0.90 1wraA1 LEU 48 H -0.11 0.51 0.26 -0.55 8.37 8.48 1wraA1 LEU 48 HA 0.08 0.19 0.99 -0.75 4.35 4.86 1wraA1 LEU 48 HB2 -0.23 -0.08 0.03 -0.04 1.64 1.32 1wraA1 LEU 48 HB3 0.16 0.04 -0.07 -0.04 1.64 1.73 1wraA1 LEU 48 HG -0.09 -0.05 -0.21 -0.04 1.64 1.25 1wraA1 LEU 48 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1wraA1 LEU 48 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 1wraA1 GLU 49 H 0.16 0.68 0.31 -0.55 8.60 9.20 1wraA1 GLU 49 HA -0.10 0.36 0.99 -0.75 4.29 4.77 1wraA1 GLU 49 HB2 0.23 0.02 -0.15 -0.04 2.09 2.15 1wraA1 GLU 49 HB3 0.22 -0.06 0.09 -0.04 1.99 2.19 1wraA1 GLU 49 HG2 -0.03 -0.04 -0.23 -0.04 2.34 2.00 1wraA1 GLU 49 HG3 -0.43 0.09 -0.12 -0.04 2.34 1.84 1wraA1 SER 50 H -0.28 0.64 0.19 -0.55 8.46 8.47 1wraA1 SER 50 HA -0.11 0.07 0.89 -0.75 4.49 4.59 1wraA1 SER 50 HB2 -0.10 0.09 -0.10 -0.04 3.95 3.79 1wraA1 SER 50 HB3 -0.73 0.01 0.08 -0.04 3.93 3.24 1wraA1 ASN 51 H -0.10 0.26 0.14 -0.55 8.53 8.29 1wraA1 ASN 51 HA -0.06 0.12 0.45 -0.75 4.76 4.52 1wraA1 ASN 51 HB2 -0.11 -0.14 -0.06 -0.04 2.88 2.53 1wraA1 ASN 51 HB3 -0.01 -0.02 0.33 -0.04 2.79 3.05 1wraA1 ASN 51 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1wraA1 ASN 51 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1wraA1 GLY 52 H 0.07 0.11 0.30 -0.55 8.43 8.37 1wraA1 GLY 52 HA2 -0.19 0.16 -0.12 -0.51 4.01 3.35 1wraA1 GLY 52 HA3 -0.09 0.03 0.55 -0.51 4.01 3.99 1wraA1 HIS 53 H -0.15 0.48 0.17 -0.55 8.41 8.36 1wraA1 HIS 53 HA -0.10 0.16 0.75 -0.75 4.63 4.69 1wraA1 HIS 53 HB2 -0.71 0.06 0.18 -0.04 3.26 2.76 1wraA1 HIS 53 HB3 -0.14 -0.01 0.08 -0.04 3.20 3.08 1wraA1 HIS 53 HD2 -0.19 -0.24 0.21 -0.04 6.97 6.70 1wraA1 HIS 53 HE1 -0.01 0.03 0.02 -0.04 7.75 7.76 1wraA1 PHE 54 H 0.27 0.22 0.31 -0.55 8.34 8.58 1wraA1 PHE 54 HA 0.18 0.36 1.12 -0.75 4.62 5.53 1wraA1 PHE 54 HB2 -0.05 0.13 0.24 -0.04 3.15 3.43 1wraA1 PHE 54 HB3 -0.10 0.01 0.10 -0.04 3.06 3.03 1wraA1 PHE 54 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.17 1wraA1 PHE 54 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.25 1wraA1 PHE 54 HZ 0.02 0.08 -0.09 -0.04 7.32 7.28 1wraA1 ALA 55 H -0.01 0.66 0.45 -0.55 8.40 8.96 1wraA1 ALA 55 HA -0.41 0.12 0.72 -0.75 4.34 4.02 1wraA1 ALA 55 HB3 -1.68 -0.01 0.05 -0.04 1.41 -0.26 1wraA1 MET 56 H -0.42 0.51 0.38 -0.55 8.47 8.39 1wraA1 MET 56 HA -0.17 0.34 1.12 -0.75 4.52 5.06 1wraA1 MET 56 HB2 -0.13 -0.10 0.15 -0.04 2.15 2.03 1wraA1 MET 56 HB3 -0.10 0.26 0.05 -0.04 2.03 2.20 1wraA1 MET 56 HG2 -0.17 0.07 0.05 -0.04 2.63 2.54 1wraA1 MET 56 HG3 -0.20 -0.07 -0.26 -0.04 2.56 1.98 1wraA1 MET 56 HE3 -0.15 0.02 -0.07 -0.04 2.10 1.86 1wraA1 VAL 57 H -0.07 0.56 0.28 -0.55 8.24 8.47 1wraA1 VAL 57 HA 0.08 0.14 0.93 -0.75 4.13 4.52 1wraA1 VAL 57 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 1wraA1 VAL 57 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1wraA1 VAL 57 HG23 0.08 -0.00 -0.13 -0.04 0.95 0.86 1wraA1 ASP 58 H 0.06 0.74 0.26 -0.55 8.40 8.91 1wraA1 ASP 58 HA 0.06 0.02 0.42 -0.75 4.63 4.38 1wraA1 ASP 58 HB2 0.11 0.11 0.03 -0.04 2.71 2.92 1wraA1 ASP 58 HB3 0.10 0.13 0.38 -0.04 2.70 3.26 1wraA1 THR 59 H 0.00 0.28 0.43 -0.55 8.28 8.45 1wraA1 THR 59 HA -0.07 0.18 0.88 -0.75 4.39 4.63 1wraA1 THR 59 HB -0.06 -0.00 -0.07 -0.04 4.32 4.14 1wraA1 THR 59 HG23 -0.03 0.00 -0.37 -0.04 1.22 0.78 1wraA1 GLY 60 H -0.05 0.14 0.25 -0.55 8.43 8.23 1wraA1 GLY 60 HA2 -0.10 0.12 0.17 -0.51 4.01 3.70 1wraA1 GLY 60 HA3 -0.06 0.12 0.24 -0.51 4.01 3.80 1wraA1 GLU 61 H -0.09 0.18 0.16 -0.55 8.60 8.30 1wraA1 GLU 61 HA -0.05 0.23 0.48 -0.75 4.29 4.20 1wraA1 GLU 61 HB2 -0.09 -0.08 0.17 -0.04 2.09 2.05 1wraA1 GLU 61 HB3 -0.08 0.16 0.24 -0.04 1.99 2.27 1wraA1 GLU 61 HG2 -0.02 0.02 -0.23 -0.04 2.34 2.06 1wraA1 GLU 61 HG3 -0.05 0.10 -0.31 -0.04 2.34 2.04 1wraA1 ASP 62 H -0.01 0.21 0.15 -0.55 8.40 8.20 1wraA1 ASP 62 HA -0.15 0.04 0.82 -0.75 4.63 4.59 1wraA1 ASP 62 HB2 0.04 -0.07 0.03 -0.04 2.71 2.67 1wraA1 ASP 62 HB3 0.02 0.03 -0.45 -0.04 2.70 2.25 1wraA1 TYR 63 H -0.16 0.10 0.11 -0.55 8.29 7.79 1wraA1 TYR 63 HA -0.05 0.07 0.36 -0.75 4.56 4.19 1wraA1 TYR 63 HB2 -0.08 -0.03 0.09 -0.04 3.06 3.00 1wraA1 TYR 63 HB3 -0.14 0.05 -0.02 -0.04 2.98 2.83 1wraA1 TYR 63 HD2 -0.66 0.03 0.03 -0.04 7.15 6.51 1wraA1 TYR 63 HE2 -0.40 0.01 -0.00 -0.04 6.85 6.42 1wraA1 ASP 64 H 0.14 -0.05 -0.19 -0.55 8.40 7.75 1wraA1 ASP 64 HA -0.01 0.08 0.32 -0.75 4.63 4.27 1wraA1 ASP 64 HB2 0.08 -0.01 0.05 -0.04 2.71 2.79 1wraA1 ASP 64 HB3 0.14 -0.01 0.01 -0.04 2.70 2.79 1wraA1 PHE 65 H -0.24 0.32 0.22 -0.55 8.34 8.09 1wraA1 PHE 65 HA -0.01 -0.01 0.30 -0.75 4.62 4.15 1wraA1 PHE 65 HB2 0.07 -0.05 0.10 -0.04 3.15 3.23 1wraA1 PHE 65 HB3 0.08 0.23 0.19 -0.04 3.06 3.52 1wraA1 PHE 65 HD2 0.19 0.27 -0.31 -0.04 7.28 7.38 1wraA1 PHE 65 HE2 0.13 0.01 -0.04 -0.04 7.38 7.43 1wraA1 PHE 65 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 1wraA1 PRO 66 HA -0.32 0.05 0.68 -0.51 4.44 4.34 1wraA1 PRO 66 HB2 -0.02 0.17 0.03 -0.04 2.28 2.42 1wraA1 PRO 66 HB3 -0.80 -0.01 0.13 -0.04 2.02 1.29 1wraA1 PRO 66 HG2 0.05 0.09 0.03 -0.04 2.03 2.15 1wraA1 PRO 66 HG3 -0.12 -0.02 0.08 -0.04 2.03 1.92 1wraA1 PRO 66 HD2 0.10 0.10 0.22 -0.04 3.68 4.06 1wraA1 PRO 66 HD3 -0.40 0.08 0.17 -0.04 3.65 3.45 1wraA1 ASP 67 H 0.02 0.06 0.22 -0.55 8.40 8.15 1wraA1 ASP 67 HA 0.40 0.28 0.92 -0.75 4.63 5.48 1wraA1 ASP 67 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 1wraA1 ASP 67 HB3 0.03 0.09 0.03 -0.04 2.70 2.81 1wraA1 GLY 68 H 0.17 0.14 -0.05 -0.55 8.43 8.14 1wraA1 GLY 68 HA2 0.18 0.17 0.26 -0.51 4.01 4.11 1wraA1 GLY 68 HA3 0.20 0.13 0.82 -0.51 4.01 4.65 1wraA1 SER 69 H 0.08 -0.01 -0.14 -0.55 8.46 7.85 1wraA1 SER 69 HA 0.05 0.17 0.45 -0.75 4.49 4.40 1wraA1 SER 69 HB2 0.04 0.06 0.07 -0.04 3.95 4.07 1wraA1 SER 69 HB3 0.03 0.03 0.03 -0.04 3.93 3.99 1wraA1 ASP 70 H 0.12 0.01 -0.21 -0.55 8.40 7.77 1wraA1 ASP 70 HA 0.07 0.19 0.75 -0.75 4.63 4.89 1wraA1 ASP 70 HB2 0.15 0.09 0.02 -0.04 2.71 2.93 1wraA1 ASP 70 HB3 0.28 -0.04 0.13 -0.04 2.70 3.04 1wraA1 SER 71 H 0.03 0.25 -0.04 -0.55 8.46 8.16 1wraA1 SER 71 HA 0.05 0.12 0.22 -0.75 4.49 4.12 1wraA1 SER 71 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1wraA1 SER 71 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 1wraA1 ARG 72 H -0.08 0.02 -0.48 -0.55 8.46 7.36 1wraA1 ARG 72 HA -0.16 0.10 0.54 -0.75 4.34 4.05 1wraA1 ARG 72 HB2 -0.25 -0.01 0.02 -0.04 1.90 1.62 1wraA1 ARG 72 HB3 -0.89 -0.01 -0.09 -0.04 1.80 0.77 1wraA1 ARG 72 HG2 -0.66 -0.02 -0.04 -0.04 1.67 0.91 1wraA1 ARG 72 HG3 -0.23 0.01 0.05 -0.04 1.67 1.47 1wraA1 ARG 72 HD2 -0.45 -0.01 -0.07 -0.04 3.22 2.65 1wraA1 ARG 72 HD3 -0.12 -0.01 -0.03 -0.04 3.22 3.03 1wraA1 TYR 73 H 0.02 0.50 -0.38 -0.55 8.29 7.88 1wraA1 TYR 73 HA 0.09 0.16 0.78 -0.75 4.56 4.84 1wraA1 TYR 73 HB2 0.09 -0.07 0.19 -0.04 3.06 3.23 1wraA1 TYR 73 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 1wraA1 TYR 73 HD2 0.20 -0.02 -0.06 -0.04 7.15 7.23 1wraA1 TYR 73 HE2 0.17 0.01 -0.20 -0.04 6.85 6.79 1wraA1 PRO 74 HA 0.15 -0.00 0.33 -0.51 4.44 4.40 1wraA1 PRO 74 HB2 0.08 0.12 0.01 -0.04 2.28 2.45 1wraA1 PRO 74 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1wraA1 PRO 74 HG2 0.03 0.01 -0.10 -0.04 2.03 1.92 1wraA1 PRO 74 HG3 0.03 0.03 -0.00 -0.04 2.03 2.04 1wraA1 PRO 74 HD2 0.09 0.06 0.02 -0.04 3.68 3.81 1wraA1 PRO 74 HD3 0.04 0.31 -0.35 -0.04 3.65 3.61 1wraA1 TRP 75 H 0.31 0.10 0.11 -0.55 7.97 7.94 1wraA1 TRP 75 HA 0.08 0.08 0.46 -0.75 4.62 4.49 1wraA1 TRP 75 HB2 0.06 0.17 -0.04 -0.04 3.23 3.37 1wraA1 TRP 75 HB3 0.05 -0.03 0.07 -0.04 3.23 3.27 1wraA1 TRP 75 HD1 0.04 -0.03 -0.20 -0.04 7.22 6.99 1wraA1 TRP 75 HE1 0.03 -0.08 -0.15 -0.04 10.20 9.96 1wraA1 TRP 75 HE3 0.11 0.09 0.03 -0.04 7.59 7.79 1wraA1 TRP 75 HZ2 -0.02 -0.12 0.00 -0.04 7.44 7.27 1wraA1 TRP 75 HZ3 -0.05 0.06 -0.05 -0.04 7.13 7.05 1wraA1 TRP 75 HH2 -0.18 0.05 -0.03 -0.04 7.19 6.99 1wraA1 ARG 76 H -1.10 0.23 0.19 -0.55 8.46 7.22 1wraA1 ARG 76 HA -0.36 0.17 0.35 -0.75 4.34 3.74 1wraA1 ARG 76 HB2 -0.25 -0.11 0.02 -0.04 1.90 1.52 1wraA1 ARG 76 HB3 -0.23 -0.07 0.15 -0.04 1.80 1.61 1wraA1 ARG 76 HG2 -0.11 0.04 -0.02 -0.04 1.67 1.53 1wraA1 ARG 76 HG3 -0.11 0.15 -0.65 -0.04 1.67 1.03 1wraA1 ARG 76 HD2 -0.09 0.15 -0.04 -0.04 3.22 3.20 1wraA1 ARG 76 HD3 -0.20 -0.09 0.05 -0.04 3.22 2.94 1wraA1 GLU 77 H -0.15 0.17 0.19 -0.55 8.60 8.26 1wraA1 GLU 77 HA 0.03 0.08 0.00 -0.75 4.29 3.66 1wraA1 GLU 77 HB2 0.12 0.05 0.07 -0.04 2.09 2.29 1wraA1 GLU 77 HB3 0.02 -0.01 0.18 -0.04 1.99 2.14 1wraA1 GLU 77 HG2 0.08 0.01 0.00 -0.04 2.34 2.39 1wraA1 GLU 77 HG3 0.11 0.02 -0.33 -0.04 2.34 2.09 1wraA1 GLY 78 H 0.05 0.16 0.20 -0.55 8.43 8.30 1wraA1 GLY 78 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 1wraA1 GLY 78 HA3 0.12 0.11 0.58 -0.51 4.01 4.32 1wraA1 ILE 79 H -0.36 0.42 -0.21 -0.55 8.25 7.55 1wraA1 ILE 79 HA -0.22 -0.13 0.62 -0.75 4.18 3.70 1wraA1 ILE 79 HB -1.03 0.07 0.14 -0.04 1.89 1.02 1wraA1 ILE 79 HG12 -0.04 -0.23 -0.01 -0.04 1.49 1.17 1wraA1 ILE 79 HG13 -0.30 0.09 -0.00 -0.04 1.21 0.96 1wraA1 ILE 79 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1wraA1 ILE 79 HD13 -0.28 0.02 -0.03 -0.04 0.88 0.56 1wraA1 GLU 80 H -0.18 -0.02 0.22 -0.55 8.60 8.07 1wraA1 GLU 80 HA -0.12 0.09 0.49 -0.75 4.29 4.00 1wraA1 GLU 80 HB2 -0.14 -0.01 0.15 -0.04 2.09 2.05 1wraA1 GLU 80 HB3 -0.08 -0.02 0.16 -0.04 1.99 2.01 1wraA1 GLU 80 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1wraA1 GLU 80 HG3 -0.01 0.10 -0.38 -0.04 2.34 2.01 1wraA1 THR 81 H -0.10 -0.26 0.25 -0.55 8.28 7.62 1wraA1 THR 81 HA -0.66 0.27 0.62 -0.75 4.39 3.86 1wraA1 THR 81 HB -0.34 0.02 0.04 -0.04 4.32 4.00 1wraA1 THR 81 HG23 -0.51 0.08 -0.22 -0.04 1.22 0.54 1wraA1 SER 82 H -0.07 -0.16 0.15 -0.55 8.46 7.83 1wraA1 SER 82 HA -0.01 0.14 0.39 -0.75 4.49 4.25 1wraA1 SER 82 HB2 -0.19 0.08 0.09 -0.04 3.95 3.89 1wraA1 SER 82 HB3 -0.41 -0.01 0.14 -0.04 3.93 3.62 1wraA1 TYR 83 H 0.21 0.23 0.23 -0.55 8.29 8.41 1wraA1 TYR 83 HA 0.08 0.10 0.43 -0.75 4.56 4.41 1wraA1 TYR 83 HB2 0.07 -0.01 0.12 -0.04 3.06 3.20 1wraA1 TYR 83 HB3 0.16 0.05 0.06 -0.04 2.98 3.21 1wraA1 TYR 83 HD2 0.14 0.01 0.01 -0.04 7.15 7.27 1wraA1 TYR 83 HE2 0.10 0.07 0.02 -0.04 6.85 7.00 1wraA1 LYS 84 H 0.00 0.03 -0.28 -0.55 8.42 7.61 1wraA1 LYS 84 HA 0.06 0.16 0.43 -0.75 4.32 4.20 1wraA1 LYS 84 HB2 -0.18 -0.04 -0.08 -0.04 1.87 1.53 1wraA1 LYS 84 HB3 0.01 0.04 0.02 -0.04 1.79 1.83 1wraA1 LYS 84 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1wraA1 LYS 84 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.31 1wraA1 LYS 84 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1wraA1 LYS 84 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 1wraA1 LYS 84 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1wraA1 LYS 84 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1wraA1 HIS 85 H -0.01 0.42 -0.46 -0.55 8.41 7.82 1wraA1 HIS 85 HA -0.05 0.27 0.84 -0.75 4.63 4.94 1wraA1 HIS 85 HB2 -0.05 0.06 0.02 -0.04 3.26 3.25 1wraA1 HIS 85 HB3 -0.09 -0.05 0.12 -0.04 3.20 3.13 1wraA1 HIS 85 HD2 -0.04 0.24 -0.47 -0.04 6.97 6.65 1wraA1 HIS 85 HE1 -0.08 -0.00 -0.02 -0.04 7.75 7.60 1wraA1 VAL 86 H -0.01 0.35 -0.33 -0.55 8.24 7.70 1wraA1 VAL 86 HA -0.14 0.01 0.34 -0.75 4.13 3.59 1wraA1 VAL 86 HB -0.33 0.20 0.10 -0.04 2.12 2.05 1wraA1 VAL 86 HG13 -1.13 -0.04 -0.17 -0.04 0.97 -0.41 1wraA1 VAL 86 HG23 -0.23 0.04 -0.37 -0.04 0.95 0.35 1wraA1 LEU 87 H -0.12 0.57 0.22 -0.55 8.37 8.49 1wraA1 LEU 87 HA -0.05 0.24 0.83 -0.75 4.35 4.62 1wraA1 LEU 87 HB2 -0.06 -0.09 0.08 -0.04 1.64 1.52 1wraA1 LEU 87 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.53 1wraA1 LEU 87 HG -0.02 0.14 -0.13 -0.04 1.64 1.59 1wraA1 LEU 87 HD13 -0.04 0.02 -0.34 -0.04 0.93 0.53 1wraA1 LEU 87 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 1wraA1 THR 88 H -0.19 0.16 0.04 -0.55 8.28 7.74 1wraA1 THR 88 HA 0.10 0.11 0.30 -0.75 4.39 4.14 1wraA1 THR 88 HB -0.13 -0.03 0.07 -0.04 4.32 4.19 1wraA1 THR 88 HG23 0.24 0.02 -0.09 -0.04 1.22 1.35 1wraA1 ASP 89 H 0.04 0.11 -0.25 -0.55 8.40 7.76 1wraA1 ASP 89 HA 0.17 0.08 0.36 -0.75 4.63 4.48 1wraA1 ASP 89 HB2 0.09 0.03 0.01 -0.04 2.71 2.80 1wraA1 ASP 89 HB3 0.09 0.07 -0.01 -0.04 2.70 2.81 1wraA1 ARG 90 H 0.03 0.16 -0.20 -0.55 8.46 7.90 1wraA1 ARG 90 HA 0.03 0.06 0.52 -0.75 4.34 4.19 1wraA1 ARG 90 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1wraA1 ARG 90 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 1wraA1 ARG 90 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.58 1wraA1 ARG 90 HG3 0.02 -0.12 0.01 -0.04 1.67 1.55 1wraA1 ARG 90 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1wraA1 ARG 90 HD3 0.03 0.11 -0.01 -0.04 3.22 3.30 1wraA1 VAL 91 H -0.01 0.53 -0.14 -0.55 8.24 8.08 1wraA1 VAL 91 HA -0.12 0.03 0.33 -0.75 4.13 3.61 1wraA1 VAL 91 HB -0.13 0.08 0.08 -0.04 2.12 2.10 1wraA1 VAL 91 HG13 -0.44 -0.00 -0.19 -0.04 0.97 0.29 1wraA1 VAL 91 HG23 -0.09 0.06 -0.10 -0.04 0.95 0.77 1wraA1 PHE 92 H 0.15 0.47 -0.11 -0.55 8.34 8.29 1wraA1 PHE 92 HA 0.03 0.05 0.32 -0.75 4.62 4.27 1wraA1 PHE 92 HB2 0.03 0.04 0.11 -0.04 3.15 3.29 1wraA1 PHE 92 HB3 0.04 0.01 -0.02 -0.04 3.06 3.06 1wraA1 PHE 92 HD2 0.09 0.13 -0.00 -0.04 7.28 7.46 1wraA1 PHE 92 HE2 0.10 -0.02 -0.09 -0.04 7.38 7.33 1wraA1 PHE 92 HZ 0.06 -0.05 -0.53 -0.04 7.32 6.76 1wraA1 ARG 93 H 0.11 0.54 -0.15 -0.55 8.46 8.40 1wraA1 ARG 93 HA 0.07 0.03 0.46 -0.75 4.34 4.15 1wraA1 ARG 93 HB2 0.06 0.01 0.12 -0.04 1.90 2.05 1wraA1 ARG 93 HB3 0.04 0.04 0.14 -0.04 1.80 1.98 1wraA1 ARG 93 HG2 0.04 -0.02 -0.15 -0.04 1.67 1.49 1wraA1 ARG 93 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1wraA1 ARG 93 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1wraA1 ARG 93 HD3 0.03 0.08 -0.06 -0.04 3.22 3.23 1wraA1 ARG 94 H -0.02 0.62 -0.14 -0.55 8.46 8.36 1wraA1 ARG 94 HA -0.04 0.03 0.49 -0.75 4.34 4.07 1wraA1 ARG 94 HB2 -0.06 0.05 0.04 -0.04 1.90 1.89 1wraA1 ARG 94 HB3 -0.14 0.06 0.00 -0.04 1.80 1.68 1wraA1 ARG 94 HG2 -0.13 -0.06 -0.16 -0.04 1.67 1.28 1wraA1 ARG 94 HG3 -0.25 0.00 -0.23 -0.04 1.67 1.15 1wraA1 ARG 94 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.09 1wraA1 ARG 94 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1wraA1 LEU 95 H -0.14 0.56 -0.17 -0.55 8.37 8.07 1wraA1 LEU 95 HA -0.31 0.00 0.33 -0.75 4.35 3.62 1wraA1 LEU 95 HB2 -0.13 0.11 0.07 -0.04 1.64 1.65 1wraA1 LEU 95 HB3 -0.39 -0.02 -0.04 -0.04 1.64 1.14 1wraA1 LEU 95 HG -0.32 0.18 0.03 -0.04 1.64 1.49 1wraA1 LEU 95 HD13 -0.61 -0.03 -0.14 -0.04 0.93 0.11 1wraA1 LEU 95 HD23 -0.42 -0.02 -0.08 -0.04 0.89 0.33 1wraA1 LYS 96 H 0.01 0.40 -0.34 -0.55 8.42 7.94 1wraA1 LYS 96 HA 0.05 0.07 0.43 -0.75 4.32 4.12 1wraA1 LYS 96 HB2 0.10 0.04 0.09 -0.04 1.87 2.06 1wraA1 LYS 96 HB3 0.05 0.06 0.14 -0.04 1.79 2.00 1wraA1 LYS 96 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.33 1wraA1 LYS 96 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1wraA1 LYS 96 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1wraA1 LYS 96 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 1wraA1 LYS 96 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1wraA1 LYS 96 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1wraA1 GLU 97 H 0.01 0.62 -0.01 -0.55 8.60 8.67 1wraA1 GLU 97 HA 0.04 0.01 0.45 -0.75 4.29 4.04 1wraA1 GLU 97 HB2 0.05 0.00 0.13 -0.04 2.09 2.23 1wraA1 GLU 97 HB3 0.04 0.05 0.12 -0.04 1.99 2.17 1wraA1 GLU 97 HG2 0.17 0.02 -0.05 -0.04 2.34 2.45 1wraA1 GLU 97 HG3 0.10 -0.03 0.13 -0.04 2.34 2.50 1wraA1 LEU 98 H -0.08 0.30 -0.59 -0.55 8.37 7.45 1wraA1 LEU 98 HA 0.06 0.11 0.64 -0.75 4.35 4.41 1wraA1 LEU 98 HB2 -0.35 0.07 0.02 -0.04 1.64 1.33 1wraA1 LEU 98 HB3 -0.27 -0.06 0.03 -0.04 1.64 1.31 1wraA1 LEU 98 HG -0.08 0.08 -0.11 -0.04 1.64 1.49 1wraA1 LEU 98 HD13 -0.42 -0.04 -0.17 -0.04 0.93 0.26 1wraA1 LEU 98 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.02 1wraA1 SER 99 H -0.04 0.45 -0.37 -0.55 8.46 7.95 1wraA1 SER 99 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1wraA1 SER 99 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 1wraA1 SER 99 HB3 0.02 -0.07 0.13 -0.04 3.93 3.97 1wraA1 VAL 100 H -0.26 0.41 -0.16 -0.55 8.24 7.69 1wraA1 VAL 100 HA -0.43 0.02 0.46 -0.75 4.13 3.42 1wraA1 VAL 100 HB -0.33 -0.00 -0.01 -0.04 2.12 1.74 1wraA1 VAL 100 HG13 -0.35 -0.02 -0.18 -0.04 0.97 0.38 1wraA1 VAL 100 HG23 -1.04 0.02 -0.01 -0.04 0.95 -0.12 1wraA1 GLN 101 H 0.04 0.12 0.28 -0.55 8.47 8.36 1wraA1 GLN 101 HA 0.11 0.20 0.86 -0.75 4.36 4.78 1wraA1 GLN 101 HB2 0.06 -0.03 0.12 -0.04 2.15 2.25 1wraA1 GLN 101 HB3 0.05 -0.04 0.14 -0.04 2.02 2.12 1wraA1 GLN 101 HG2 0.05 0.21 0.04 -0.04 2.40 2.65 1wraA1 GLN 101 HG3 0.04 -0.07 0.05 -0.04 2.39 2.36 1wraA1 GLN 101 HE21 0.02 -0.10 -0.09 -0.04 6.97 6.76 1wraA1 GLN 101 HE22 0.02 0.42 -0.20 -0.04 7.69 7.90 1wraA1 LYS 102 H 0.06 0.16 0.07 -0.55 8.42 8.15 1wraA1 LYS 102 HA 0.11 0.27 0.71 -0.75 4.32 4.66 1wraA1 LYS 102 HB2 0.07 0.01 -0.45 -0.04 1.87 1.46 1wraA1 LYS 102 HB3 0.08 -0.07 -0.03 -0.04 1.79 1.73 1wraA1 LYS 102 HG2 0.07 0.03 -0.26 -0.04 1.46 1.26 1wraA1 LYS 102 HG3 0.06 0.05 -0.10 -0.04 1.46 1.43 1wraA1 LYS 102 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 1wraA1 LYS 102 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.56 1wraA1 LYS 102 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1wraA1 LYS 102 HE3 0.09 -0.05 -0.15 -0.04 2.99 2.84 1wraA1 LEU 103 H 0.04 0.75 0.27 -0.55 8.37 8.89 1wraA1 LEU 103 HA 0.02 0.25 0.92 -0.75 4.35 4.78 1wraA1 LEU 103 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 1wraA1 LEU 103 HB3 -0.12 0.01 0.01 -0.04 1.64 1.50 1wraA1 LEU 103 HG -0.26 0.01 -0.25 -0.04 1.64 1.09 1wraA1 LEU 103 HD13 -0.23 -0.01 -0.13 -0.04 0.93 0.53 1wraA1 LEU 103 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 1wraA1 ASP 104 H 0.11 0.59 0.34 -0.55 8.40 8.89 1wraA1 ASP 104 HA 0.14 0.05 0.63 -0.75 4.63 4.70 1wraA1 ASP 104 HB2 0.35 -0.01 0.12 -0.04 2.71 3.12 1wraA1 ASP 104 HB3 0.36 0.00 0.07 -0.04 2.70 3.09 1wraA1 PHE 105 H -0.32 0.19 0.19 -0.55 8.34 7.84 1wraA1 PHE 105 HA -0.03 0.30 0.37 -0.75 4.62 4.51 1wraA1 PHE 105 HB2 0.05 0.02 0.03 -0.04 3.15 3.21 1wraA1 PHE 105 HB3 0.02 0.10 -0.06 -0.04 3.06 3.08 1wraA1 PHE 105 HD2 0.13 -0.01 -0.33 -0.04 7.28 7.04 1wraA1 PHE 105 HE2 -0.15 0.01 -0.16 -0.04 7.38 7.04 1wraA1 PHE 105 HZ -0.25 0.01 -0.18 -0.04 7.32 6.85 1wraA1 ILE 106 H 0.16 0.57 0.32 -0.55 8.25 8.75 1wraA1 ILE 106 HA 0.04 0.17 0.74 -0.75 4.18 4.38 1wraA1 ILE 106 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1wraA1 ILE 106 HG12 -0.07 0.02 0.01 -0.04 1.49 1.42 1wraA1 ILE 106 HG13 -0.03 -0.01 -0.28 -0.04 1.21 0.86 1wraA1 ILE 106 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1wraA1 ILE 106 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 1wraA1 LEU 107 H 0.28 0.78 0.31 -0.55 8.37 9.19 1wraA1 LEU 107 HA 0.29 0.10 1.01 -0.75 4.35 5.00 1wraA1 LEU 107 HB2 0.22 0.02 0.03 -0.04 1.64 1.86 1wraA1 LEU 107 HB3 0.20 -0.04 0.22 -0.04 1.64 1.97 1wraA1 LEU 107 HG 0.06 0.06 -0.05 -0.04 1.64 1.67 1wraA1 LEU 107 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.50 1wraA1 LEU 107 HD23 0.03 -0.03 -0.39 -0.04 0.89 0.46 1wraA1 VAL 108 H 0.13 0.74 0.27 -0.55 8.24 8.83 1wraA1 VAL 108 HA 0.07 -0.01 0.82 -0.75 4.13 4.26 1wraA1 VAL 108 HB 0.08 0.17 0.23 -0.04 2.12 2.56 1wraA1 VAL 108 HG13 0.04 -0.06 -0.18 -0.04 0.97 0.73 1wraA1 VAL 108 HG23 0.04 0.00 -0.12 -0.04 0.95 0.84 1wraA1 THR 109 H 0.08 0.07 0.16 -0.55 8.28 8.04 1wraA1 THR 109 HA 0.04 0.25 0.53 -0.75 4.39 4.46 1wraA1 THR 109 HB -0.01 -0.05 0.04 -0.04 4.32 4.27 1wraA1 THR 109 HG23 0.03 0.07 -0.01 -0.04 1.22 1.26 1wraA1 HIS 110 H 0.02 0.27 0.05 -0.55 8.41 8.21 1wraA1 HIS 110 HA -0.09 0.24 0.33 -0.75 4.63 4.35 1wraA1 HIS 110 HB2 -0.26 -0.07 0.03 -0.04 3.26 2.92 1wraA1 HIS 110 HB3 -0.17 0.31 -0.15 -0.04 3.20 3.16 1wraA1 HIS 110 HD2 -0.97 -0.09 -0.24 -0.04 6.97 5.62 1wraA1 HIS 110 HE1 -1.84 0.05 -0.08 -0.04 7.75 5.84 1wraA1 THR 111 H -0.25 0.15 0.06 -0.55 8.28 7.69 1wraA1 THR 111 HA -0.14 0.23 0.44 -0.75 4.39 4.16 1wraA1 THR 111 HB -0.33 0.11 0.15 -0.04 4.32 4.21 1wraA1 THR 111 HG23 -0.30 0.03 -0.08 -0.04 1.22 0.83 1wraA1 HIS 112 H -0.68 0.04 -0.22 -0.55 8.41 7.00 1wraA1 HIS 112 HA -0.06 0.07 0.53 -0.75 4.63 4.41 1wraA1 HIS 112 HB2 -0.16 0.02 0.00 -0.04 3.26 3.08 1wraA1 HIS 112 HB3 -0.04 0.00 0.04 -0.04 3.20 3.16 1wraA1 HIS 112 HD2 0.12 0.04 -0.09 -0.04 6.97 6.99 1wraA1 HIS 112 HE1 0.04 -0.09 0.01 -0.04 7.75 7.67 1wraA1 SER 113 H 0.03 0.15 0.19 -0.55 8.46 8.29 1wraA1 SER 113 HA 0.02 0.13 0.27 -0.75 4.49 4.16 1wraA1 SER 113 HB2 0.03 0.13 0.14 -0.04 3.95 4.21 1wraA1 SER 113 HB3 0.04 0.03 0.19 -0.04 3.93 4.15 1wraA1 ASP 114 H -0.02 0.07 -0.23 -0.55 8.40 7.66 1wraA1 ASP 114 HA -0.12 0.10 0.48 -0.75 4.63 4.35 1wraA1 ASP 114 HB2 -0.21 0.08 0.36 -0.04 2.71 2.90 1wraA1 ASP 114 HB3 -0.14 0.04 0.17 -0.04 2.70 2.73 1wraA1 HIS 115 H 0.00 0.33 -0.48 -0.55 8.41 7.72 1wraA1 HIS 115 HA 0.00 0.20 0.99 -0.75 4.63 5.08 1wraA1 HIS 115 HB2 -0.26 0.14 0.07 -0.04 3.26 3.16 1wraA1 HIS 115 HB3 -0.03 -0.05 0.12 -0.04 3.20 3.19 1wraA1 HIS 115 HD2 -0.00 -0.11 -0.22 -0.04 6.97 6.60 1wraA1 HIS 115 HE1 0.01 0.07 -0.11 -0.04 7.75 7.69 1wraA1 ILE 116 H 0.01 0.43 0.08 -0.55 8.25 8.21 1wraA1 ILE 116 HA 0.01 0.12 0.57 -0.75 4.18 4.13 1wraA1 ILE 116 HB -0.04 0.08 0.04 -0.04 1.89 1.93 1wraA1 ILE 116 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 1wraA1 ILE 116 HG13 0.01 0.01 0.01 -0.04 1.21 1.20 1wraA1 ILE 116 HG23 -0.00 -0.01 -0.31 -0.04 0.93 0.57 1wraA1 ILE 116 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.66 1wraA1 GLY 117 H -0.01 0.18 -0.30 -0.55 8.43 7.75 1wraA1 GLY 117 HA2 0.03 -0.07 0.23 -0.51 4.01 3.69 1wraA1 GLY 117 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 1wraA1 ASN 118 H -0.00 0.29 -0.36 -0.55 8.53 7.91 1wraA1 ASN 118 HA 0.07 0.06 0.71 -0.75 4.76 4.85 1wraA1 ASN 118 HB2 -0.02 0.28 -0.02 -0.04 2.88 3.07 1wraA1 ASN 118 HB3 0.09 -0.04 0.10 -0.04 2.79 2.90 1wraA1 ASN 118 HD21 -0.04 -0.07 -0.27 -0.04 7.03 6.61 1wraA1 ASN 118 HD22 -0.03 0.56 -0.15 -0.04 7.74 8.07 1wraA1 VAL 119 H 0.01 0.54 -0.34 -0.55 8.24 7.90 1wraA1 VAL 119 HA 0.01 0.10 0.23 -0.75 4.13 3.71 1wraA1 VAL 119 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1wraA1 VAL 119 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1wraA1 VAL 119 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1wraA1 ASP 120 H -0.00 0.16 -0.13 -0.55 8.40 7.88 1wraA1 ASP 120 HA -0.00 0.14 0.43 -0.75 4.63 4.45 1wraA1 ASP 120 HB2 -0.03 0.06 -0.01 -0.04 2.71 2.69 1wraA1 ASP 120 HB3 -0.05 0.07 -0.11 -0.04 2.70 2.57 1wraA1 GLU 121 H 0.07 0.05 -0.32 -0.55 8.60 7.85 1wraA1 GLU 121 HA 0.06 0.10 0.46 -0.75 4.29 4.14 1wraA1 GLU 121 HB2 0.26 0.06 0.03 -0.04 2.09 2.40 1wraA1 GLU 121 HB3 0.13 0.05 -0.05 -0.04 1.99 2.07 1wraA1 GLU 121 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.31 1wraA1 GLU 121 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1wraA1 LEU 122 H 0.15 0.44 -0.25 -0.55 8.37 8.17 1wraA1 LEU 122 HA 0.36 0.04 0.44 -0.75 4.35 4.44 1wraA1 LEU 122 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 1wraA1 LEU 122 HB3 0.02 -0.00 -0.07 -0.04 1.64 1.55 1wraA1 LEU 122 HG -0.04 0.05 -0.00 -0.04 1.64 1.61 1wraA1 LEU 122 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.56 1wraA1 LEU 122 HD23 -0.42 -0.01 -0.10 -0.04 0.89 0.33 1wraA1 LEU 123 H 0.06 0.51 -0.08 -0.55 8.37 8.32 1wraA1 LEU 123 HA 0.05 0.13 0.34 -0.75 4.35 4.11 1wraA1 LEU 123 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 1wraA1 LEU 123 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 1wraA1 LEU 123 HG 0.01 0.12 -0.00 -0.04 1.64 1.73 1wraA1 LEU 123 HD13 -0.02 -0.05 -0.14 -0.04 0.93 0.68 1wraA1 LEU 123 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1wraA1 SER 124 H 0.07 0.18 -0.72 -0.55 8.46 7.44 1wraA1 SER 124 HA 0.01 0.09 0.46 -0.75 4.49 4.29 1wraA1 SER 124 HB2 0.02 0.07 0.05 -0.04 3.95 4.04 1wraA1 SER 124 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.85 1wraA1 THR 125 H 0.10 0.31 -0.35 -0.55 8.28 7.79 1wraA1 THR 125 HA -0.08 0.12 0.87 -0.75 4.39 4.56 1wraA1 THR 125 HB 0.29 0.02 0.07 -0.04 4.32 4.66 1wraA1 THR 125 HG23 -0.19 -0.03 -0.08 -0.04 1.22 0.88 1wraA1 TYR 126 H 0.20 0.58 0.16 -0.55 8.29 8.68 1wraA1 TYR 126 HA 0.01 0.18 0.66 -0.75 4.56 4.66 1wraA1 TYR 126 HB2 0.00 -0.02 -0.04 -0.04 3.06 2.96 1wraA1 TYR 126 HB3 -0.01 0.05 -0.15 -0.04 2.98 2.82 1wraA1 TYR 126 HD2 0.03 0.01 -0.26 -0.04 7.15 6.89 1wraA1 TYR 126 HE2 0.04 0.15 -0.18 -0.04 6.85 6.82 1wraA1 PRO 127 HA 0.05 0.07 0.71 -0.51 4.44 4.76 1wraA1 PRO 127 HB2 0.06 -0.07 0.07 -0.04 2.28 2.30 1wraA1 PRO 127 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1wraA1 PRO 127 HG2 0.04 0.07 0.14 -0.04 2.03 2.24 1wraA1 PRO 127 HG3 0.02 0.02 0.08 -0.04 2.03 2.12 1wraA1 PRO 127 HD2 0.12 0.23 0.29 -0.04 3.68 4.28 1wraA1 PRO 127 HD3 0.00 0.18 0.13 -0.04 3.65 3.93 1wraA1 VAL 128 H 0.03 0.31 0.15 -0.55 8.24 8.18 1wraA1 VAL 128 HA 0.04 0.33 0.83 -0.75 4.13 4.57 1wraA1 VAL 128 HB 0.02 0.01 0.00 -0.04 2.12 2.11 1wraA1 VAL 128 HG13 0.01 -0.05 -0.32 -0.04 0.97 0.56 1wraA1 VAL 128 HG23 0.04 0.03 -0.37 -0.04 0.95 0.61 1wraA1 ASP 129 H 0.04 0.39 0.20 -0.55 8.40 8.49 1wraA1 ASP 129 HA 0.01 0.13 0.56 -0.75 4.63 4.58 1wraA1 ASP 129 HB2 0.07 0.26 0.37 -0.04 2.71 3.37 1wraA1 ASP 129 HB3 0.03 -0.06 0.12 -0.04 2.70 2.75 1wraA1 ARG 130 H 0.01 0.33 0.20 -0.55 8.46 8.45 1wraA1 ARG 130 HA -0.07 0.16 -0.08 -0.75 4.34 3.59 1wraA1 ARG 130 HB2 -0.25 -0.01 0.13 -0.04 1.90 1.72 1wraA1 ARG 130 HB3 -0.15 0.14 0.21 -0.04 1.80 1.96 1wraA1 ARG 130 HG2 -0.15 0.01 0.03 -0.04 1.67 1.52 1wraA1 ARG 130 HG3 -0.70 -0.07 -0.30 -0.04 1.67 0.55 1wraA1 ARG 130 HD2 -0.50 -0.04 -0.10 -0.04 3.22 2.55 1wraA1 ARG 130 HD3 -0.25 0.00 -0.08 -0.04 3.22 2.85 1wraA1 VAL 131 H -0.16 0.63 0.33 -0.55 8.24 8.50 1wraA1 VAL 131 HA -0.03 0.25 1.03 -0.75 4.13 4.64 1wraA1 VAL 131 HB -0.06 -0.02 0.05 -0.04 2.12 2.04 1wraA1 VAL 131 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 1wraA1 VAL 131 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.67 1wraA1 TYR 132 H 0.14 0.50 0.38 -0.55 8.29 8.76 1wraA1 TYR 132 HA -0.04 0.20 0.88 -0.75 4.56 4.84 1wraA1 TYR 132 HB2 -0.02 -0.14 0.26 -0.04 3.06 3.12 1wraA1 TYR 132 HB3 -0.04 0.05 0.03 -0.04 2.98 2.98 1wraA1 TYR 132 HD2 -0.13 -0.01 -0.09 -0.04 7.15 6.89 1wraA1 TYR 132 HE2 -0.70 -0.00 -0.12 -0.04 6.85 5.99 1wraA1 LEU 133 H 0.09 0.63 0.09 -0.55 8.37 8.63 1wraA1 LEU 133 HA 0.11 0.07 0.77 -0.75 4.35 4.55 1wraA1 LEU 133 HB2 0.02 -0.04 -0.42 -0.04 1.64 1.16 1wraA1 LEU 133 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 1wraA1 LEU 133 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 1wraA1 LEU 133 HD13 -0.19 -0.00 -0.07 -0.04 0.93 0.63 1wraA1 LEU 133 HD23 0.15 0.01 -0.07 -0.04 0.89 0.94 1wraA1 LYS 134 H 0.12 0.14 0.07 -0.55 8.42 8.19 1wraA1 LYS 134 HA 0.11 0.17 0.55 -0.75 4.32 4.40 1wraA1 LYS 134 HB2 0.09 -0.05 0.04 -0.04 1.87 1.90 1wraA1 LYS 134 HB3 0.08 -0.01 0.11 -0.04 1.79 1.93 1wraA1 LYS 134 HG2 0.10 0.10 0.04 -0.04 1.46 1.67 1wraA1 LYS 134 HG3 0.09 -0.08 0.08 -0.04 1.46 1.51 1wraA1 LYS 134 HD2 0.06 0.05 0.10 -0.04 1.69 1.87 1wraA1 LYS 134 HD3 0.05 0.06 0.09 -0.04 1.68 1.84 1wraA1 LYS 134 HE2 0.04 -0.14 -0.04 -0.04 2.99 2.81 1wraA1 LYS 134 HE3 0.05 -0.01 -0.45 -0.04 2.99 2.55 1wraA1 LYS 135 H 0.10 0.13 0.20 -0.55 8.42 8.30 1wraA1 LYS 135 HA 0.27 0.09 0.53 -0.75 4.32 4.46 1wraA1 LYS 135 HB2 0.06 -0.01 0.13 -0.04 1.87 2.01 1wraA1 LYS 135 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 1wraA1 LYS 135 HG2 0.15 0.01 0.04 -0.04 1.46 1.62 1wraA1 LYS 135 HG3 0.10 0.05 0.03 -0.04 1.46 1.60 1wraA1 LYS 135 HD2 0.05 0.01 -0.00 -0.04 1.69 1.71 1wraA1 LYS 135 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 1wraA1 LYS 135 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1wraA1 LYS 135 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 1wraA1 TYR 136 H -0.11 0.26 0.21 -0.55 8.29 8.10 1wraA1 TYR 136 HA -0.20 0.14 0.77 -0.75 4.56 4.51 1wraA1 TYR 136 HB2 -0.34 0.08 -0.14 -0.04 3.06 2.62 1wraA1 TYR 136 HB3 -1.55 0.02 0.01 -0.04 2.98 1.41 1wraA1 TYR 136 HD2 -0.34 0.05 -0.14 -0.04 7.15 6.68 1wraA1 TYR 136 HE2 -0.05 -0.05 -0.11 -0.04 6.85 6.60 1wraA1 SER 137 H -0.78 0.28 0.13 -0.55 8.46 7.53 1wraA1 SER 137 HA -0.47 0.14 0.21 -0.75 4.49 3.61 1wraA1 SER 137 HB2 -0.18 -0.03 0.15 -0.04 3.95 3.84 1wraA1 SER 137 HB3 -0.18 0.20 0.12 -0.04 3.93 4.02 1wraA1 ASP 138 H -0.21 0.23 0.12 -0.55 8.40 7.99 1wraA1 ASP 138 HA -0.17 0.05 0.49 -0.75 4.63 4.25 1wraA1 ASP 138 HB2 -0.04 0.02 0.13 -0.04 2.71 2.77 1wraA1 ASP 138 HB3 -0.04 0.09 0.04 -0.04 2.70 2.75 1wraA1 SER 139 H -0.17 0.02 -0.27 -0.55 8.46 7.49 1wraA1 SER 139 HA -0.08 0.13 0.20 -0.75 4.49 3.99 1wraA1 SER 139 HB2 -0.07 0.06 0.00 -0.04 3.95 3.91 1wraA1 SER 139 HB3 -0.07 0.00 0.05 -0.04 3.93 3.87 1wraA1 ARG 140 H -0.24 0.21 -0.47 -0.55 8.46 7.40 1wraA1 ARG 140 HA -0.09 0.18 0.53 -0.75 4.34 4.20 1wraA1 ARG 140 HB2 -0.10 0.25 -0.13 -0.04 1.90 1.88 1wraA1 ARG 140 HB3 -0.14 -0.11 -0.06 -0.04 1.80 1.45 1wraA1 ARG 140 HG2 -0.27 -0.21 0.03 -0.04 1.67 1.18 1wraA1 ARG 140 HG3 -0.28 0.14 -0.02 -0.04 1.67 1.47 1wraA1 ARG 140 HD2 -0.09 -0.05 -0.04 -0.04 3.22 3.01 1wraA1 ARG 140 HD3 -0.08 -0.11 -0.23 -0.04 3.22 2.76 1wraA1 ILE 141 H -0.14 0.37 -0.27 -0.55 8.25 7.67 1wraA1 ILE 141 HA -0.04 0.19 0.62 -0.75 4.18 4.19 1wraA1 ILE 141 HB -0.07 0.14 0.11 -0.04 1.89 2.03 1wraA1 ILE 141 HG12 -0.13 0.10 0.02 -0.04 1.49 1.44 1wraA1 ILE 141 HG13 0.13 -0.04 0.00 -0.04 1.21 1.26 1wraA1 ILE 141 HG23 -0.10 -0.06 -0.17 -0.04 0.93 0.56 1wraA1 ILE 141 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.64 1wraA1 THR 142 H 0.03 0.42 0.22 -0.55 8.28 8.39 1wraA1 THR 142 HA -0.01 0.17 0.24 -0.75 4.39 4.04 1wraA1 THR 142 HB 0.04 -0.01 0.10 -0.04 4.32 4.40 1wraA1 THR 142 HG23 0.04 0.05 -0.09 -0.04 1.22 1.18 1wraA1 ASN 143 H -0.05 0.14 -0.40 -0.55 8.53 7.67 1wraA1 ASN 143 HA -0.03 0.19 0.92 -0.75 4.76 5.08 1wraA1 ASN 143 HB2 -0.11 0.06 0.15 -0.04 2.88 2.94 1wraA1 ASN 143 HB3 -0.07 -0.08 0.02 -0.04 2.79 2.61 1wraA1 ASN 143 HD21 0.35 -0.05 0.02 -0.04 7.03 7.32 1wraA1 ASN 143 HD22 0.13 0.47 0.21 -0.04 7.74 8.51 1wraA1 SER 144 H -0.08 0.26 0.12 -0.55 8.46 8.23 1wraA1 SER 144 HA -0.13 0.13 0.41 -0.75 4.49 4.14 1wraA1 SER 144 HB2 -0.08 -0.01 0.11 -0.04 3.95 3.92 1wraA1 SER 144 HB3 -0.09 0.03 0.06 -0.04 3.93 3.89 1wraA1 GLU 145 H -0.17 0.09 -0.28 -0.55 8.60 7.69 1wraA1 GLU 145 HA -0.32 0.13 0.54 -0.75 4.29 3.89 1wraA1 GLU 145 HB2 -0.16 0.03 0.04 -0.04 2.09 1.95 1wraA1 GLU 145 HB3 -0.13 0.04 0.15 -0.04 1.99 2.01 1wraA1 GLU 145 HG2 -0.04 0.06 0.04 -0.04 2.34 2.35 1wraA1 GLU 145 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1wraA1 ARG 146 H -0.46 0.53 -0.53 -0.55 8.46 7.45 1wraA1 ARG 146 HA -2.59 0.16 0.76 -0.75 4.34 1.91 1wraA1 ARG 146 HB2 -0.41 0.13 0.16 -0.04 1.90 1.74 1wraA1 ARG 146 HB3 -0.57 -0.15 0.25 -0.04 1.80 1.30 1wraA1 ARG 146 HG2 -0.44 0.11 -0.15 -0.04 1.67 1.14 1wraA1 ARG 146 HG3 -0.29 -0.07 -0.19 -0.04 1.67 1.08 1wraA1 ARG 146 HD2 -0.31 0.14 0.06 -0.04 3.22 3.08 1wraA1 ARG 146 HD3 -0.56 -0.13 0.07 -0.04 3.22 2.56 1wraA1 LEU 147 H -0.63 0.33 -0.11 -0.55 8.37 7.43 1wraA1 LEU 147 HA -0.04 0.07 0.77 -0.75 4.35 4.39 1wraA1 LEU 147 HB2 -0.17 0.13 0.11 -0.04 1.64 1.67 1wraA1 LEU 147 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 1wraA1 LEU 147 HG -0.19 0.01 0.08 -0.04 1.64 1.49 1wraA1 LEU 147 HD13 -0.07 0.02 0.05 -0.04 0.93 0.89 1wraA1 LEU 147 HD23 -0.04 0.00 -0.00 -0.04 0.89 0.81 1wraA1 TRP 148 H -0.65 0.12 -0.08 -0.55 7.97 6.82 1wraA1 TRP 148 HA -0.18 0.13 0.28 -0.75 4.62 4.09 1wraA1 TRP 148 HB2 -0.09 -0.08 -0.16 -0.04 3.23 2.85 1wraA1 TRP 148 HB3 -0.14 0.05 0.15 -0.04 3.23 3.25 1wraA1 TRP 148 HD1 -0.23 0.06 -0.26 -0.04 7.22 6.74 1wraA1 TRP 148 HE1 -0.12 0.08 0.09 -0.04 10.20 10.21 1wraA1 TRP 148 HE3 -0.20 -0.07 -0.23 -0.04 7.59 7.04 1wraA1 TRP 148 HZ2 -0.10 0.03 0.08 -0.04 7.44 7.41 1wraA1 TRP 148 HZ3 -0.43 -0.10 0.04 -0.04 7.13 6.60 1wraA1 TRP 148 HH2 -0.21 -0.03 0.05 -0.04 7.19 6.97 1wraA1 ASP 149 H 0.33 0.04 0.24 -0.55 8.40 8.46 1wraA1 ASP 149 HA 0.13 0.17 0.43 -0.75 4.63 4.60 1wraA1 ASP 149 HB2 0.07 -0.05 0.20 -0.04 2.71 2.90 1wraA1 ASP 149 HB3 0.10 -0.08 0.05 -0.04 2.70 2.73 1wraA1 ASN 150 H 0.18 0.73 0.06 -0.55 8.53 8.96 1wraA1 ASN 150 HA 0.01 0.15 0.17 -0.75 4.76 4.35 1wraA1 ASN 150 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 1wraA1 ASN 150 HB3 -0.57 -0.07 -0.04 -0.04 2.79 2.07 1wraA1 ASN 150 HD21 0.30 0.22 0.11 -0.04 7.03 7.62 1wraA1 ASN 150 HD22 0.26 -0.02 0.08 -0.04 7.74 8.02 1wraA1 LEU 151 H 0.19 0.23 -0.06 -0.55 8.37 8.18 1wraA1 LEU 151 HA 0.24 0.05 0.31 -0.75 4.35 4.19 1wraA1 LEU 151 HB2 0.34 -0.05 0.10 -0.04 1.64 2.00 1wraA1 LEU 151 HB3 0.40 0.10 0.09 -0.04 1.64 2.18 1wraA1 LEU 151 HG 0.49 0.00 -0.12 -0.04 1.64 1.98 1wraA1 LEU 151 HD13 0.32 -0.03 0.03 -0.04 0.93 1.20 1wraA1 LEU 151 HD23 0.14 0.04 0.02 -0.04 0.89 1.05 1wraA1 TYR 152 H 0.27 0.12 -0.26 -0.55 8.29 7.87 1wraA1 TYR 152 HA -0.66 0.05 0.33 -0.75 4.56 3.53 1wraA1 TYR 152 HB2 -0.27 0.01 0.11 -0.04 3.06 2.87 1wraA1 TYR 152 HB3 -0.07 0.12 0.16 -0.04 2.98 3.15 1wraA1 TYR 152 HD2 -0.75 0.01 -0.05 -0.04 7.15 6.32 1wraA1 TYR 152 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.61 1wraA1 GLY 153 H 0.11 0.47 -0.11 -0.55 8.43 8.35 1wraA1 GLY 153 HA2 -0.08 0.04 0.40 -0.51 4.01 3.86 1wraA1 GLY 153 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1wraA1 TYR 154 H 0.12 0.55 0.00 -0.55 8.29 8.41 1wraA1 TYR 154 HA -0.04 0.03 0.42 -0.75 4.56 4.22 1wraA1 TYR 154 HB2 -0.12 -0.03 0.09 -0.04 3.06 2.96 1wraA1 TYR 154 HB3 0.05 0.10 0.15 -0.04 2.98 3.24 1wraA1 TYR 154 HD2 0.08 -0.01 -0.05 -0.04 7.15 7.13 1wraA1 TYR 154 HE2 0.09 0.19 0.01 -0.04 6.85 7.11 1wraA1 ASP 155 H 0.01 0.39 -0.37 -0.55 8.40 7.89 1wraA1 ASP 155 HA -0.02 0.03 0.08 -0.75 4.63 3.96 1wraA1 ASP 155 HB2 0.08 0.12 0.14 -0.04 2.71 3.00 1wraA1 ASP 155 HB3 0.10 -0.03 0.01 -0.04 2.70 2.73 1wraA1 LYS 156 H -0.20 0.46 -0.05 -0.55 8.42 8.07 1wraA1 LYS 156 HA -0.16 0.01 0.48 -0.75 4.32 3.89 1wraA1 LYS 156 HB2 -0.20 0.15 0.18 -0.04 1.87 1.96 1wraA1 LYS 156 HB3 -0.15 -0.09 -0.00 -0.04 1.79 1.51 1wraA1 LYS 156 HG2 -0.69 0.07 0.07 -0.04 1.46 0.87 1wraA1 LYS 156 HG3 -0.52 -0.06 -0.03 -0.04 1.46 0.82 1wraA1 LYS 156 HD2 -0.16 -0.02 -0.01 -0.04 1.69 1.46 1wraA1 LYS 156 HD3 -0.19 0.00 0.03 -0.04 1.68 1.49 1wraA1 LYS 156 HE2 -0.41 -0.02 -0.03 -0.04 2.99 2.49 1wraA1 LYS 156 HE3 -0.25 -0.04 -0.05 -0.04 2.99 2.61 1wraA1 VAL 157 H -0.12 0.38 -0.43 -0.55 8.24 7.52 1wraA1 VAL 157 HA -0.07 0.02 0.39 -0.75 4.13 3.71 1wraA1 VAL 157 HB -0.17 0.17 0.11 -0.04 2.12 2.19 1wraA1 VAL 157 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 1wraA1 VAL 157 HG23 -0.04 0.04 0.00 -0.04 0.95 0.91 1wraA1 LEU 158 H -0.21 0.40 -0.02 -0.55 8.37 7.99 1wraA1 LEU 158 HA -0.13 0.07 0.32 -0.75 4.35 3.86 1wraA1 LEU 158 HB2 -0.16 -0.00 0.16 -0.04 1.64 1.60 1wraA1 LEU 158 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 1wraA1 LEU 158 HG -0.57 0.13 0.07 -0.04 1.64 1.23 1wraA1 LEU 158 HD13 -0.27 -0.02 -0.01 -0.04 0.93 0.59 1wraA1 LEU 158 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.64 1wraA1 GLN 159 H -0.08 0.66 -0.06 -0.55 8.47 8.45 1wraA1 GLN 159 HA -0.03 0.03 0.41 -0.75 4.36 4.02 1wraA1 GLN 159 HB2 -0.05 0.06 0.11 -0.04 2.15 2.23 1wraA1 GLN 159 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 1wraA1 GLN 159 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 1wraA1 GLN 159 HG3 -0.02 0.05 0.09 -0.04 2.39 2.47 1wraA1 GLN 159 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.90 1wraA1 GLN 159 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1wraA1 THR 160 H -0.06 0.45 -0.22 -0.55 8.28 7.90 1wraA1 THR 160 HA -0.03 0.03 0.40 -0.75 4.39 4.04 1wraA1 THR 160 HB -0.04 0.05 0.11 -0.04 4.32 4.40 1wraA1 THR 160 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1wraA1 ALA 161 H -0.05 0.58 -0.13 -0.55 8.40 8.25 1wraA1 ALA 161 HA -0.03 0.03 0.48 -0.75 4.34 4.07 1wraA1 ALA 161 HB3 -0.05 0.07 0.05 -0.04 1.41 1.44 1wraA1 THR 162 H -0.04 0.44 -0.24 -0.55 8.28 7.89 1wraA1 THR 162 HA -0.02 0.03 0.47 -0.75 4.39 4.11 1wraA1 THR 162 HB -0.02 0.13 0.19 -0.04 4.32 4.58 1wraA1 THR 162 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1wraA1 GLU 163 H -0.02 0.46 -0.09 -0.55 8.60 8.40 1wraA1 GLU 163 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 1wraA1 GLU 163 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 1wraA1 GLU 163 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1wraA1 GLU 163 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1wraA1 GLU 163 HG3 -0.01 0.08 0.10 -0.04 2.34 2.47 1wraA1 THR 164 H -0.02 0.30 -0.40 -0.55 8.28 7.61 1wraA1 THR 164 HA -0.01 0.13 0.70 -0.75 4.39 4.45 1wraA1 THR 164 HB -0.00 -0.01 0.15 -0.04 4.32 4.41 1wraA1 THR 164 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 1wraA1 GLY 165 H -0.01 0.29 -0.28 -0.55 8.43 7.88 1wraA1 GLY 165 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.76 1wraA1 GLY 165 HA3 -0.01 -0.00 0.47 -0.51 4.01 3.96 1wraA1 VAL 166 H -0.02 0.31 -0.11 -0.55 8.24 7.86 1wraA1 VAL 166 HA -0.02 0.14 0.53 -0.75 4.13 4.03 1wraA1 VAL 166 HB -0.02 -0.12 0.08 -0.04 2.12 2.02 1wraA1 VAL 166 HG13 -0.03 0.02 -0.30 -0.04 0.97 0.62 1wraA1 VAL 166 HG23 -0.00 0.07 0.01 -0.04 0.95 0.98 1wraA1 SER 167 H -0.04 0.28 0.23 -0.55 8.46 8.39 1wraA1 SER 167 HA -0.05 0.02 0.44 -0.75 4.49 4.14 1wraA1 SER 167 HB2 -0.07 0.17 0.28 -0.04 3.95 4.28 1wraA1 SER 167 HB3 -0.08 -0.08 0.01 -0.04 3.93 3.73 1wraA1 VAL 168 H -0.06 0.18 0.19 -0.55 8.24 8.00 1wraA1 VAL 168 HA -0.11 0.22 1.05 -0.75 4.13 4.54 1wraA1 VAL 168 HB -0.06 -0.06 0.12 -0.04 2.12 2.08 1wraA1 VAL 168 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.63 1wraA1 VAL 168 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 1wraA1 ILE 169 H -0.18 0.71 0.25 -0.55 8.25 8.49 1wraA1 ILE 169 HA -0.06 0.06 0.75 -0.75 4.18 4.17 1wraA1 ILE 169 HB -0.14 -0.03 0.16 -0.04 1.89 1.84 1wraA1 ILE 169 HG12 -0.37 0.07 -0.06 -0.04 1.49 1.09 1wraA1 ILE 169 HG13 -0.50 0.01 -0.07 -0.04 1.21 0.61 1wraA1 ILE 169 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1wraA1 ILE 169 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.59 1wraA1 GLN 170 H 0.01 0.16 0.16 -0.55 8.47 8.25 1wraA1 GLN 170 HA 0.07 0.35 0.90 -0.75 4.36 4.93 1wraA1 GLN 170 HB2 0.04 -0.05 0.04 -0.04 2.15 2.15 1wraA1 GLN 170 HB3 0.08 -0.08 0.05 -0.04 2.02 2.04 1wraA1 GLN 170 HG2 0.03 0.12 -0.22 -0.04 2.40 2.28 1wraA1 GLN 170 HG3 0.00 0.04 -0.11 -0.04 2.39 2.27 1wraA1 GLN 170 HE21 0.30 -0.16 -0.09 -0.04 6.97 6.99 1wraA1 GLN 170 HE22 0.17 0.45 -0.29 -0.04 7.69 7.98 1wraA1 ASN 171 H 0.03 0.06 0.04 -0.55 8.53 8.11 1wraA1 ASN 171 HA 0.07 0.15 0.80 -0.75 4.76 5.02 1wraA1 ASN 171 HB2 0.03 -0.01 0.19 -0.04 2.88 3.05 1wraA1 ASN 171 HB3 0.04 0.03 0.10 -0.04 2.79 2.92 1wraA1 ASN 171 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1wraA1 ASN 171 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1wraA1 ILE 172 H 0.12 0.32 -0.12 -0.55 8.25 8.01 1wraA1 ILE 172 HA 0.04 -0.00 0.32 -0.75 4.18 3.79 1wraA1 ILE 172 HB 0.24 0.08 0.02 -0.04 1.89 2.19 1wraA1 ILE 172 HG12 0.14 -0.02 -0.21 -0.04 1.49 1.37 1wraA1 ILE 172 HG13 0.12 -0.05 -0.34 -0.04 1.21 0.89 1wraA1 ILE 172 HG23 -0.17 0.03 -0.23 -0.04 0.93 0.52 1wraA1 ILE 172 HD13 0.12 0.04 -0.07 -0.04 0.88 0.93 1wraA1 THR 173 H 0.01 0.09 0.22 -0.55 8.28 8.06 1wraA1 THR 173 HA 0.11 0.16 0.52 -0.75 4.39 4.42 1wraA1 THR 173 HB 0.04 -0.06 0.17 -0.04 4.32 4.42 1wraA1 THR 173 HG23 0.03 0.05 0.07 -0.04 1.22 1.32 1wraA1 GLN 174 H 0.06 0.13 0.14 -0.55 8.47 8.25 1wraA1 GLN 174 HA 0.05 0.13 -0.16 -0.75 4.36 3.63 1wraA1 GLN 174 HB2 0.13 0.05 0.13 -0.04 2.15 2.42 1wraA1 GLN 174 HB3 0.09 -0.03 0.15 -0.04 2.02 2.19 1wraA1 GLN 174 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1wraA1 GLN 174 HG3 0.03 0.05 -0.24 -0.04 2.39 2.18 1wraA1 GLN 174 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1wraA1 GLN 174 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1wraA1 GLY 175 H -0.03 0.11 0.13 -0.55 8.43 8.10 1wraA1 GLY 175 HA2 -0.00 0.03 -0.01 -0.51 4.01 3.52 1wraA1 GLY 175 HA3 -0.06 0.36 -0.70 -0.51 4.01 3.11 1wraA1 ASP 176 H -0.01 0.11 0.04 -0.55 8.40 7.99 1wraA1 ASP 176 HA -0.05 0.10 0.32 -0.75 4.63 4.25 1wraA1 ASP 176 HB2 -0.06 0.08 0.15 -0.04 2.71 2.84 1wraA1 ASP 176 HB3 -0.04 0.06 -0.05 -0.04 2.70 2.62 1wraA1 ALA 177 H -0.19 0.16 -0.07 -0.55 8.40 7.76 1wraA1 ALA 177 HA -0.19 0.15 0.27 -0.75 4.34 3.81 1wraA1 ALA 177 HB3 -0.83 0.01 -0.11 -0.04 1.41 0.44 1wraA1 HIS 178 H 0.06 -0.01 -0.05 -0.55 8.41 7.86 1wraA1 HIS 178 HA -0.08 0.39 0.62 -0.75 4.63 4.81 1wraA1 HIS 178 HB2 -0.08 -0.01 0.11 -0.04 3.26 3.24 1wraA1 HIS 178 HB3 -0.03 -0.03 0.20 -0.04 3.20 3.31 1wraA1 HIS 178 HD2 -0.09 0.02 -0.08 -0.04 6.97 6.78 1wraA1 HIS 178 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.59 1wraA1 PHE 179 H -0.55 0.69 0.32 -0.55 8.34 8.25 1wraA1 PHE 179 HA -0.23 0.06 0.57 -0.75 4.62 4.26 1wraA1 PHE 179 HB2 -0.06 -0.07 0.13 -0.04 3.15 3.11 1wraA1 PHE 179 HB3 -0.10 0.15 -0.42 -0.04 3.06 2.65 1wraA1 PHE 179 HD2 -0.11 0.10 -0.31 -0.04 7.28 6.92 1wraA1 PHE 179 HE2 -0.47 -0.04 -0.21 -0.04 7.38 6.62 1wraA1 PHE 179 HZ -1.12 -0.07 -0.19 -0.04 7.32 5.90 1wraA1 GLN 180 H 0.31 0.37 0.22 -0.55 8.47 8.83 1wraA1 GLN 180 HA -0.11 0.20 0.28 -0.75 4.36 3.98 1wraA1 GLN 180 HB2 0.03 -0.05 0.11 -0.04 2.15 2.19 1wraA1 GLN 180 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.01 1wraA1 GLN 180 HG2 -0.06 -0.04 -0.07 -0.04 2.40 2.19 1wraA1 GLN 180 HG3 -0.03 0.00 -0.05 -0.04 2.39 2.27 1wraA1 GLN 180 HE21 -0.21 -0.02 -0.06 -0.04 6.97 6.64 1wraA1 GLN 180 HE22 -0.32 -0.03 -0.17 -0.04 7.69 7.12 1wraA1 PHE 181 H 0.05 0.84 0.13 -0.55 8.34 8.80 1wraA1 PHE 181 HA 0.07 0.08 0.66 -0.75 4.62 4.68 1wraA1 PHE 181 HB2 0.43 0.06 -0.10 -0.04 3.15 3.50 1wraA1 PHE 181 HB3 0.08 0.02 -0.00 -0.04 3.06 3.12 1wraA1 PHE 181 HD2 0.14 0.01 -0.07 -0.04 7.28 7.32 1wraA1 PHE 181 HE2 -0.00 -0.01 -0.33 -0.04 7.38 7.00 1wraA1 PHE 181 HZ -0.09 0.13 -0.54 -0.04 7.32 6.78 1wraA1 GLY 182 H -0.52 0.15 0.04 -0.55 8.43 7.55 1wraA1 GLY 182 HA2 -0.58 0.06 0.33 -0.51 4.01 3.31 1wraA1 GLY 182 HA3 -0.62 0.06 0.54 -0.51 4.01 3.48 1wraA1 ASP 183 H -0.22 0.07 0.12 -0.55 8.40 7.82 1wraA1 ASP 183 HA -0.09 0.13 0.59 -0.75 4.63 4.51 1wraA1 ASP 183 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 1wraA1 ASP 183 HB3 -0.05 -0.02 0.14 -0.04 2.70 2.73 1wraA1 MET 184 H -0.11 0.52 -0.19 -0.55 8.47 8.14 1wraA1 MET 184 HA -0.00 0.20 0.69 -0.75 4.52 4.66 1wraA1 MET 184 HB2 0.26 0.17 0.12 -0.04 2.15 2.66 1wraA1 MET 184 HB3 0.11 -0.00 -0.14 -0.04 2.03 1.96 1wraA1 MET 184 HG2 0.07 0.02 -0.17 -0.04 2.63 2.52 1wraA1 MET 184 HG3 0.04 -0.12 -0.09 -0.04 2.56 2.35 1wraA1 MET 184 HE3 0.12 0.01 -0.11 -0.04 2.10 2.08 1wraA1 ASP 185 H -0.02 0.71 0.42 -0.55 8.40 8.96 1wraA1 ASP 185 HA -0.17 0.13 0.88 -0.75 4.63 4.72 1wraA1 ASP 185 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.74 1wraA1 ASP 185 HB3 -0.00 -0.02 0.26 -0.04 2.70 2.89 1wraA1 ILE 186 H -0.46 0.76 0.35 -0.55 8.25 8.35 1wraA1 ILE 186 HA -0.19 0.33 1.13 -0.75 4.18 4.70 1wraA1 ILE 186 HB -1.44 0.02 -0.06 -0.04 1.89 0.37 1wraA1 ILE 186 HG12 -0.13 0.00 -0.24 -0.04 1.49 1.08 1wraA1 ILE 186 HG13 -0.21 -0.04 -0.55 -0.04 1.21 0.37 1wraA1 ILE 186 HG23 -0.38 -0.02 -0.25 -0.04 0.93 0.24 1wraA1 ILE 186 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.55 1wraA1 GLN 187 H -0.06 0.62 0.36 -0.55 8.47 8.84 1wraA1 GLN 187 HA -0.06 0.29 1.12 -0.75 4.36 4.95 1wraA1 GLN 187 HB2 0.10 -0.04 -0.01 -0.04 2.15 2.16 1wraA1 GLN 187 HB3 0.11 -0.02 0.13 -0.04 2.02 2.19 1wraA1 GLN 187 HG2 -0.13 -0.02 -0.07 -0.04 2.40 2.13 1wraA1 GLN 187 HG3 -0.56 0.09 -0.34 -0.04 2.39 1.54 1wraA1 GLN 187 HE21 -0.14 -0.14 -0.19 -0.04 6.97 6.47 1wraA1 GLN 187 HE22 -0.32 0.41 0.04 -0.04 7.69 7.78 1wraA1 LEU 188 H -0.18 0.71 0.34 -0.55 8.37 8.69 1wraA1 LEU 188 HA 0.01 0.24 0.85 -0.75 4.35 4.70 1wraA1 LEU 188 HB2 -0.27 -0.10 0.07 -0.04 1.64 1.30 1wraA1 LEU 188 HB3 -0.03 0.02 0.07 -0.04 1.64 1.67 1wraA1 LEU 188 HG -0.11 0.12 -0.06 -0.04 1.64 1.55 1wraA1 LEU 188 HD13 -0.36 -0.03 -0.13 -0.04 0.93 0.37 1wraA1 LEU 188 HD23 -0.14 -0.01 -0.18 -0.04 0.89 0.52 1wraA1 TYR 189 H 0.19 0.57 0.28 -0.55 8.29 8.78 1wraA1 TYR 189 HA 0.20 0.12 0.59 -0.75 4.56 4.72 1wraA1 TYR 189 HB2 -0.12 -0.03 -0.05 -0.04 3.06 2.81 1wraA1 TYR 189 HB3 -0.33 -0.08 0.06 -0.04 2.98 2.59 1wraA1 TYR 189 HD2 0.18 -0.07 -0.21 -0.04 7.15 7.01 1wraA1 TYR 189 HE2 0.11 0.03 -0.18 -0.04 6.85 6.78 1wraA1 ASN 190 H -0.22 0.14 0.13 -0.55 8.53 8.04 1wraA1 ASN 190 HA -0.08 -0.03 0.35 -0.75 4.76 4.25 1wraA1 ASN 190 HB2 -0.76 -0.10 -0.02 -0.04 2.88 1.96 1wraA1 ASN 190 HB3 -0.18 0.25 0.29 -0.04 2.79 3.10 1wraA1 ASN 190 HD21 0.01 0.07 0.08 -0.04 7.03 7.14 1wraA1 ASN 190 HD22 -0.06 0.44 -0.03 -0.04 7.74 8.05 1wraA1 TYR 191 H -0.37 0.01 -0.18 -0.55 8.29 7.20 1wraA1 TYR 191 HA -0.00 0.26 0.67 -0.75 4.56 4.73 1wraA1 TYR 191 HB2 -0.00 -0.02 -0.01 -0.04 3.06 2.98 1wraA1 TYR 191 HB3 -0.03 0.05 -0.19 -0.04 2.98 2.76 1wraA1 TYR 191 HD2 -0.02 0.00 -0.41 -0.04 7.15 6.68 1wraA1 TYR 191 HE2 -0.03 0.06 -0.16 -0.04 6.85 6.68 1wraA1 GLU 192 H -0.27 -0.03 -0.08 -0.55 8.60 7.68 1wraA1 GLU 192 HA 0.04 0.13 0.45 -0.75 4.29 4.15 1wraA1 GLU 192 HB2 -0.11 -0.05 -0.04 -0.04 2.09 1.85 1wraA1 GLU 192 HB3 -0.04 0.08 -0.18 -0.04 1.99 1.81 1wraA1 GLU 192 HG2 -0.07 0.08 -0.03 -0.04 2.34 2.28 1wraA1 GLU 192 HG3 -0.52 -0.09 -0.02 -0.04 2.34 1.67 1wraA1 ASN 193 H 0.04 0.15 0.17 -0.55 8.53 8.34 1wraA1 ASN 193 HA 0.02 0.12 0.76 -0.75 4.76 4.91 1wraA1 ASN 193 HB2 0.03 -0.01 0.19 -0.04 2.88 3.05 1wraA1 ASN 193 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1wraA1 ASN 193 HD21 0.07 0.51 0.21 -0.04 7.03 7.77 1wraA1 ASN 193 HD22 0.05 -0.07 0.12 -0.04 7.74 7.79 1wraA1 GLU 194 H -0.01 0.21 0.12 -0.55 8.60 8.37 1wraA1 GLU 194 HA -0.01 0.11 0.54 -0.75 4.29 4.17 1wraA1 GLU 194 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1wraA1 GLU 194 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 1wraA1 GLU 194 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.19 1wraA1 GLU 194 HG3 -0.01 0.11 -0.15 -0.04 2.34 2.25 1wraA1 THR 195 H -0.01 0.23 0.19 -0.55 8.28 8.15 1wraA1 THR 195 HA -0.02 0.09 0.88 -0.75 4.39 4.59 1wraA1 THR 195 HB -0.01 0.09 0.03 -0.04 4.32 4.39 1wraA1 THR 195 HG23 -0.00 -0.00 -0.38 -0.04 1.22 0.79 1wraA1 ASP 196 H -0.02 0.52 0.17 -0.55 8.40 8.53 1wraA1 ASP 196 HA -0.01 0.14 0.65 -0.75 4.63 4.66 1wraA1 ASP 196 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 1wraA1 ASP 196 HB3 -0.02 0.00 0.03 -0.04 2.70 2.68 1wraA1 SER 197 H -0.01 0.20 0.03 -0.55 8.46 8.14 1wraA1 SER 197 HA -0.01 0.25 0.59 -0.75 4.49 4.57 1wraA1 SER 197 HB2 -0.00 0.03 0.06 -0.04 3.95 3.99 1wraA1 SER 197 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 1wraA1 SER 198 H -0.01 0.03 -0.02 -0.55 8.46 7.92 1wraA1 SER 198 HA -0.01 0.07 0.18 -0.75 4.49 3.98 1wraA1 SER 198 HB2 -0.01 -0.00 -0.30 -0.04 3.95 3.59 1wraA1 SER 198 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.91 1wraA1 GLY 199 H -0.01 -0.07 -0.06 -0.55 8.43 7.75 1wraA1 GLY 199 HA2 -0.01 0.13 0.38 -0.51 4.01 4.00 1wraA1 GLY 199 HA3 -0.01 0.23 0.41 -0.51 4.01 4.13 1wraA1 GLU 200 H -0.02 0.08 -0.05 -0.55 8.60 8.07 1wraA1 GLU 200 HA -0.03 -0.01 0.30 -0.75 4.29 3.80 1wraA1 GLU 200 HB2 -0.02 -0.22 0.08 -0.04 2.09 1.89 1wraA1 GLU 200 HB3 -0.03 0.18 -0.08 -0.04 1.99 2.02 1wraA1 GLU 200 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1wraA1 GLU 200 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.32 1wraA1 LEU 201 H -0.05 0.07 -0.03 -0.55 8.37 7.81 1wraA1 LEU 201 HA -0.03 0.25 0.48 -0.75 4.35 4.30 1wraA1 LEU 201 HB2 -0.09 -0.16 0.05 -0.04 1.64 1.40 1wraA1 LEU 201 HB3 -0.08 0.17 -0.10 -0.04 1.64 1.59 1wraA1 LEU 201 HG -0.05 0.09 -0.05 -0.04 1.64 1.58 1wraA1 LEU 201 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 1wraA1 LEU 201 HD23 -0.09 -0.06 -0.23 -0.04 0.89 0.47 1wraA1 LYS 202 H -0.04 0.58 0.24 -0.55 8.42 8.65 1wraA1 LYS 202 HA -0.04 -0.04 0.37 -0.75 4.32 3.86 1wraA1 LYS 202 HB2 -0.05 -0.00 -0.05 -0.04 1.87 1.72 1wraA1 LYS 202 HB3 -0.06 0.05 -0.07 -0.04 1.79 1.67 1wraA1 LYS 202 HG2 -0.03 -0.05 -0.33 -0.04 1.46 1.01 1wraA1 LYS 202 HG3 -0.03 -0.02 -0.65 -0.04 1.46 0.72 1wraA1 LYS 202 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 1wraA1 LYS 202 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1wraA1 LYS 202 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.77 1wraA1 LYS 202 HE3 -0.02 0.21 -0.15 -0.04 2.99 2.99 1wraA1 LYS 203 H -0.04 0.04 0.15 -0.55 8.42 8.01 1wraA1 LYS 203 HA -0.05 0.28 0.49 -0.75 4.32 4.29 1wraA1 LYS 203 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.87 1wraA1 LYS 203 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 1wraA1 LYS 203 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.40 1wraA1 LYS 203 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.39 1wraA1 LYS 203 HD2 -0.03 0.09 -0.06 -0.04 1.69 1.65 1wraA1 LYS 203 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.56 1wraA1 LYS 203 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1wraA1 LYS 203 HE3 -0.03 0.13 -0.01 -0.04 2.99 3.04 1wraA1 ILE 204 H -0.03 0.71 0.39 -0.55 8.25 8.76 1wraA1 ILE 204 HA -0.19 0.17 0.67 -0.75 4.18 4.07 1wraA1 ILE 204 HB 0.04 -0.19 0.10 -0.04 1.89 1.80 1wraA1 ILE 204 HG12 -0.04 0.19 -0.08 -0.04 1.49 1.51 1wraA1 ILE 204 HG13 0.00 -0.22 -0.38 -0.04 1.21 0.57 1wraA1 ILE 204 HG23 -0.28 0.07 -0.25 -0.04 0.93 0.43 1wraA1 ILE 204 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.71 1wraA1 TRP 205 H 1.09 0.15 0.15 -0.55 7.97 8.82 1wraA1 TRP 205 HA 0.08 0.09 0.40 -0.75 4.62 4.42 1wraA1 TRP 205 HB2 0.04 0.04 0.10 -0.04 3.23 3.38 1wraA1 TRP 205 HB3 0.11 0.06 0.10 -0.04 3.23 3.46 1wraA1 TRP 205 HD1 0.21 -0.02 0.10 -0.04 7.22 7.48 1wraA1 TRP 205 HE1 0.02 -0.08 0.00 -0.04 10.20 10.11 1wraA1 TRP 205 HE3 0.03 0.03 -0.01 -0.04 7.59 7.60 1wraA1 TRP 205 HZ2 0.05 -0.02 -0.02 -0.04 7.44 7.40 1wraA1 TRP 205 HZ3 0.06 0.04 -0.01 -0.04 7.13 7.17 1wraA1 TRP 205 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 1wraA1 ASP 206 H -0.09 0.21 -0.10 -0.55 8.40 7.87 1wraA1 ASP 206 HA -0.33 0.19 0.65 -0.75 4.63 4.39 1wraA1 ASP 206 HB2 -2.16 0.20 -0.27 -0.04 2.71 0.45 1wraA1 ASP 206 HB3 -1.45 -0.10 -0.04 -0.04 2.70 1.08 1wraA1 ASP 207 H 0.05 0.26 0.14 -0.55 8.40 8.31 1wraA1 ASP 207 HA -0.01 0.18 0.37 -0.75 4.63 4.41 1wraA1 ASP 207 HB2 0.04 0.09 0.13 -0.04 2.71 2.93 1wraA1 ASP 207 HB3 -0.38 -0.09 0.02 -0.04 2.70 2.21 1wraA1 ASN 208 H -0.07 0.05 -0.39 -0.55 8.53 7.57 1wraA1 ASN 208 HA -0.54 0.01 0.36 -0.75 4.76 3.83 1wraA1 ASN 208 HB2 -0.09 -0.08 0.02 -0.04 2.88 2.69 1wraA1 ASN 208 HB3 -0.18 0.37 -0.03 -0.04 2.79 2.90 1wraA1 ASN 208 HD21 -0.78 -0.01 0.02 -0.04 7.03 6.22 1wraA1 ASN 208 HD22 -0.49 0.03 0.00 -0.04 7.74 7.24 1wraA1 SER 209 H 0.04 0.31 -0.20 -0.55 8.46 8.06 1wraA1 SER 209 HA 0.09 -0.04 0.42 -0.75 4.49 4.20 1wraA1 SER 209 HB2 0.25 0.11 0.08 -0.04 3.95 4.35 1wraA1 SER 209 HB3 0.31 0.03 0.10 -0.04 3.93 4.33 1wraA1 ASN 210 H -0.03 0.19 -0.45 -0.55 8.53 7.69 1wraA1 ASN 210 HA 0.00 0.16 0.65 -0.75 4.76 4.81 1wraA1 ASN 210 HB2 0.00 -0.16 0.09 -0.04 2.88 2.77 1wraA1 ASN 210 HB3 0.00 0.00 0.08 -0.04 2.79 2.84 1wraA1 ASN 210 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 1wraA1 ASN 210 HD22 0.05 -0.11 0.01 -0.04 7.74 7.65 1wraA1 SER 211 H -0.12 0.22 -0.42 -0.55 8.46 7.60 1wraA1 SER 211 HA -0.11 0.20 0.29 -0.75 4.49 4.11 1wraA1 SER 211 HB2 -0.16 -0.01 0.10 -0.04 3.95 3.83 1wraA1 SER 211 HB3 -0.17 0.05 -0.18 -0.04 3.93 3.59 1wraA1 LEU 212 H -0.01 0.35 0.39 -0.55 8.37 8.54 1wraA1 LEU 212 HA -0.00 0.27 0.64 -0.75 4.35 4.50 1wraA1 LEU 212 HB2 0.04 0.05 0.19 -0.04 1.64 1.87 1wraA1 LEU 212 HB3 0.02 -0.15 0.18 -0.04 1.64 1.65 1wraA1 LEU 212 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 1wraA1 LEU 212 HD13 0.06 0.03 -0.05 -0.04 0.93 0.94 1wraA1 LEU 212 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1wraA1 ILE 213 H -0.01 0.55 0.30 -0.55 8.25 8.54 1wraA1 ILE 213 HA -0.08 0.10 0.64 -0.75 4.18 4.08 1wraA1 ILE 213 HB 0.05 -0.00 0.09 -0.04 1.89 1.98 1wraA1 ILE 213 HG12 0.01 -0.09 -0.07 -0.04 1.49 1.30 1wraA1 ILE 213 HG13 -0.08 0.22 -0.09 -0.04 1.21 1.22 1wraA1 ILE 213 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.74 1wraA1 ILE 213 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 1wraA1 SER 214 H -0.09 0.74 0.40 -0.55 8.46 8.96 1wraA1 SER 214 HA 0.02 0.22 0.86 -0.75 4.49 4.84 1wraA1 SER 214 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.88 1wraA1 SER 214 HB3 -0.04 0.02 -0.14 -0.04 3.93 3.73 1wraA1 VAL 215 H 0.11 0.73 0.29 -0.55 8.24 8.82 1wraA1 VAL 215 HA 0.10 0.29 1.12 -0.75 4.13 4.89 1wraA1 VAL 215 HB 0.26 0.01 0.16 -0.04 2.12 2.51 1wraA1 VAL 215 HG13 0.13 0.01 -0.18 -0.04 0.97 0.88 1wraA1 VAL 215 HG23 0.21 -0.02 -0.15 -0.04 0.95 0.96 1wraA1 VAL 216 H 0.07 0.64 0.35 -0.55 8.24 8.75 1wraA1 VAL 216 HA -0.01 0.28 0.90 -0.75 4.13 4.55 1wraA1 VAL 216 HB 0.07 -0.06 0.12 -0.04 2.12 2.20 1wraA1 VAL 216 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.76 1wraA1 VAL 216 HG23 0.02 0.00 -0.18 -0.04 0.95 0.75 1wraA1 LYS 217 H 0.01 0.66 0.36 -0.55 8.42 8.90 1wraA1 LYS 217 HA 0.05 0.43 1.09 -0.75 4.32 5.13 1wraA1 LYS 217 HB2 0.05 0.02 -0.11 -0.04 1.87 1.78 1wraA1 LYS 217 HB3 0.03 -0.01 0.17 -0.04 1.79 1.94 1wraA1 LYS 217 HG2 0.02 -0.10 -0.11 -0.04 1.46 1.22 1wraA1 LYS 217 HG3 0.03 0.08 -0.08 -0.04 1.46 1.45 1wraA1 LYS 217 HD2 0.03 -0.00 -0.11 -0.04 1.69 1.57 1wraA1 LYS 217 HD3 0.05 0.05 -0.10 -0.04 1.68 1.64 1wraA1 LYS 217 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1wraA1 LYS 217 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1wraA1 VAL 218 H 0.02 0.62 0.24 -0.55 8.24 8.58 1wraA1 VAL 218 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1wraA1 VAL 218 HB 0.01 0.05 -0.08 -0.04 2.12 2.06 1wraA1 VAL 218 HG13 0.03 0.01 -0.18 -0.04 0.97 0.78 1wraA1 VAL 218 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 1wraA1 ASN 219 H -0.02 0.19 0.13 -0.55 8.53 8.28 1wraA1 ASN 219 HA -0.03 0.03 0.34 -0.75 4.76 4.34 1wraA1 ASN 219 HB2 -0.07 0.20 -0.31 -0.04 2.88 2.66 1wraA1 ASN 219 HB3 -0.06 -0.09 0.03 -0.04 2.79 2.62 1wraA1 ASN 219 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 1wraA1 ASN 219 HD22 -0.05 0.55 0.14 -0.04 7.74 8.34 1wraA1 GLY 220 H -0.02 0.02 -0.26 -0.55 8.43 7.63 1wraA1 GLY 220 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.72 1wraA1 GLY 220 HA3 -0.02 0.10 0.35 -0.51 4.01 3.92 1wraA1 LYS 221 H -0.03 0.32 -0.43 -0.55 8.42 7.73 1wraA1 LYS 221 HA 0.02 0.21 0.92 -0.75 4.32 4.72 1wraA1 LYS 221 HB2 -0.10 0.03 -0.08 -0.04 1.87 1.68 1wraA1 LYS 221 HB3 0.01 -0.11 0.01 -0.04 1.79 1.66 1wraA1 LYS 221 HG2 -0.18 0.21 -0.27 -0.04 1.46 1.18 1wraA1 LYS 221 HG3 -0.57 -0.07 -0.14 -0.04 1.46 0.64 1wraA1 LYS 221 HD2 -0.05 -0.11 0.00 -0.04 1.69 1.49 1wraA1 LYS 221 HD3 -0.06 0.17 -0.27 -0.04 1.68 1.47 1wraA1 LYS 221 HE2 -0.14 0.23 -0.07 -0.04 2.99 2.96 1wraA1 LYS 221 HE3 -0.28 -0.20 -0.06 -0.04 2.99 2.40 1wraA1 LYS 222 H 0.15 0.15 0.24 -0.55 8.42 8.41 1wraA1 LYS 222 HA 0.10 0.40 1.06 -0.75 4.32 5.12 1wraA1 LYS 222 HB2 0.07 -0.02 0.11 -0.04 1.87 1.99 1wraA1 LYS 222 HB3 0.08 0.03 -0.03 -0.04 1.79 1.83 1wraA1 LYS 222 HG2 0.07 0.01 -0.11 -0.04 1.46 1.39 1wraA1 LYS 222 HG3 0.05 -0.06 -0.28 -0.04 1.46 1.13 1wraA1 LYS 222 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 1wraA1 LYS 222 HD3 0.05 0.17 -0.04 -0.04 1.68 1.82 1wraA1 LYS 222 HE2 0.09 -0.02 -0.11 -0.04 2.99 2.91 1wraA1 LYS 222 HE3 0.06 -0.09 -0.10 -0.04 2.99 2.81 1wraA1 ILE 223 H 0.12 0.59 0.37 -0.55 8.25 8.77 1wraA1 ILE 223 HA 0.11 0.25 1.06 -0.75 4.18 4.84 1wraA1 ILE 223 HB 0.11 -0.03 0.15 -0.04 1.89 2.09 1wraA1 ILE 223 HG12 0.14 -0.01 -0.09 -0.04 1.49 1.49 1wraA1 ILE 223 HG13 0.27 -0.05 -0.41 -0.04 1.21 0.99 1wraA1 ILE 223 HG23 0.11 -0.01 -0.20 -0.04 0.93 0.78 1wraA1 ILE 223 HD13 0.25 -0.01 -0.15 -0.04 0.88 0.93 1wraA1 TYR 224 H 0.20 0.63 0.40 -0.55 8.29 8.97 1wraA1 TYR 224 HA 0.06 0.23 1.02 -0.75 4.56 5.11 1wraA1 TYR 224 HB2 0.01 0.10 -0.01 -0.04 3.06 3.12 1wraA1 TYR 224 HB3 0.03 0.02 0.19 -0.04 2.98 3.18 1wraA1 TYR 224 HD2 0.07 0.01 -0.09 -0.04 7.15 7.09 1wraA1 TYR 224 HE2 0.18 0.03 -0.14 -0.04 6.85 6.88 1wraA1 LEU 225 H -0.29 0.78 0.30 -0.55 8.37 8.62 1wraA1 LEU 225 HA -0.19 0.06 0.87 -0.75 4.35 4.33 1wraA1 LEU 225 HB2 -0.09 0.04 0.22 -0.04 1.64 1.77 1wraA1 LEU 225 HB3 -0.05 -0.08 0.06 -0.04 1.64 1.54 1wraA1 LEU 225 HG 0.00 0.05 -0.38 -0.04 1.64 1.27 1wraA1 LEU 225 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1wraA1 LEU 225 HD23 0.11 0.04 -0.09 -0.04 0.89 0.91 1wraA1 GLY 226 H -0.40 0.25 0.02 -0.55 8.43 7.75 1wraA1 GLY 226 HA2 -0.23 0.23 0.75 -0.51 4.01 4.24 1wraA1 GLY 226 HA3 -0.24 0.02 0.22 -0.51 4.01 3.50 1wraA1 GLY 227 H -0.08 0.12 -0.09 -0.55 8.43 7.84 1wraA1 GLY 227 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1wraA1 GLY 227 HA3 -0.15 0.02 0.29 -0.51 4.01 3.67 1wraA1 ASP 228 H -0.51 0.15 0.15 -0.55 8.40 7.64 1wraA1 ASP 228 HA -0.16 -0.05 0.90 -0.75 4.63 4.57 1wraA1 ASP 228 HB2 -0.75 -0.03 0.12 -0.04 2.71 2.01 1wraA1 ASP 228 HB3 -0.50 -0.01 0.19 -0.04 2.70 2.33 1wraA1 LEU 229 H -0.15 0.56 -0.17 -0.55 8.37 8.07 1wraA1 LEU 229 HA -0.11 0.13 0.40 -0.75 4.35 4.01 1wraA1 LEU 229 HB2 -0.06 0.28 0.13 -0.04 1.64 1.95 1wraA1 LEU 229 HB3 -0.10 -0.12 -0.00 -0.04 1.64 1.38 1wraA1 LEU 229 HG -0.09 -0.02 0.01 -0.04 1.64 1.49 1wraA1 LEU 229 HD13 -0.04 0.03 0.05 -0.04 0.93 0.93 1wraA1 LEU 229 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.52 1wraA1 ASP 230 H -0.02 0.15 0.17 -0.55 8.40 8.16 1wraA1 ASP 230 HA -0.06 0.18 0.64 -0.75 4.63 4.63 1wraA1 ASP 230 HB2 0.07 0.11 0.11 -0.04 2.71 2.97 1wraA1 ASP 230 HB3 0.09 0.15 -0.08 -0.04 2.70 2.82 1wraA1 ASN 231 H -0.06 0.85 0.34 -0.55 8.53 9.11 1wraA1 ASN 231 HA -0.05 -0.06 0.95 -0.75 4.76 4.84 1wraA1 ASN 231 HB2 -0.10 -0.01 0.04 -0.04 2.88 2.78 1wraA1 ASN 231 HB3 -0.08 0.16 0.09 -0.04 2.79 2.92 1wraA1 ASN 231 HD21 -0.04 0.08 0.03 -0.04 7.03 7.06 1wraA1 ASN 231 HD22 -0.06 0.10 0.02 -0.04 7.74 7.77 1wraA1 VAL 232 H -0.06 0.08 -0.11 -0.55 8.24 7.61 1wraA1 VAL 232 HA -0.31 0.16 0.34 -0.75 4.13 3.56 1wraA1 VAL 232 HB -0.29 -0.08 0.11 -0.04 2.12 1.82 1wraA1 VAL 232 HG13 -1.18 0.03 -0.03 -0.04 0.97 -0.25 1wraA1 VAL 232 HG23 -0.67 0.01 0.07 -0.04 0.95 0.32 1wraA1 HIS 233 H 0.03 0.01 -0.18 -0.55 8.41 7.73 1wraA1 HIS 233 HA -0.02 0.29 0.86 -0.75 4.63 5.01 1wraA1 HIS 233 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 1wraA1 HIS 233 HB3 0.03 0.11 0.19 -0.04 3.20 3.49 1wraA1 HIS 233 HD2 0.27 -0.07 0.04 -0.04 6.97 7.17 1wraA1 HIS 233 HE1 0.08 0.08 -0.00 -0.04 7.75 7.86 1wraA1 GLY 234 H -0.03 0.43 -0.46 -0.55 8.43 7.82 1wraA1 GLY 234 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1wraA1 GLY 234 HA3 -0.00 0.20 0.36 -0.51 4.01 4.06 1wraA1 ALA 235 H 0.05 0.03 -0.10 -0.55 8.40 7.83 1wraA1 ALA 235 HA 0.11 0.15 0.27 -0.75 4.34 4.11 1wraA1 ALA 235 HB3 0.14 0.09 0.13 -0.04 1.41 1.73 1wraA1 GLU 236 H -0.08 0.05 -0.11 -0.55 8.60 7.91 1wraA1 GLU 236 HA -0.29 0.15 0.52 -0.75 4.29 3.92 1wraA1 GLU 236 HB2 -0.15 -0.07 -0.00 -0.04 2.09 1.83 1wraA1 GLU 236 HB3 -0.22 0.02 -0.07 -0.04 1.99 1.68 1wraA1 GLU 236 HG2 -1.23 0.13 -0.11 -0.04 2.34 1.09 1wraA1 GLU 236 HG3 -0.34 0.02 -0.32 -0.04 2.34 1.66 1wraA1 ASP 237 H -0.01 0.02 -0.23 -0.55 8.40 7.63 1wraA1 ASP 237 HA 0.05 0.04 0.32 -0.75 4.63 4.29 1wraA1 ASP 237 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 1wraA1 ASP 237 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.72 1wraA1 LYS 238 H -0.03 0.35 -0.25 -0.55 8.42 7.94 1wraA1 LYS 238 HA -0.10 0.09 0.49 -0.75 4.32 4.04 1wraA1 LYS 238 HB2 -0.15 -0.00 0.07 -0.04 1.87 1.75 1wraA1 LYS 238 HB3 -0.28 -0.01 0.14 -0.04 1.79 1.61 1wraA1 LYS 238 HG2 -0.81 0.01 -0.25 -0.04 1.46 0.36 1wraA1 LYS 238 HG3 -0.27 -0.00 0.01 -0.04 1.46 1.16 1wraA1 LYS 238 HD2 -0.19 -0.00 -0.01 -0.04 1.69 1.45 1wraA1 LYS 238 HD3 -0.44 -0.02 -0.02 -0.04 1.68 1.16 1wraA1 LYS 238 HE2 -0.50 -0.03 -0.03 -0.04 2.99 2.39 1wraA1 LYS 238 HE3 -0.20 0.02 -0.02 -0.04 2.99 2.74 1wraA1 TYR 239 H 0.09 0.58 0.02 -0.55 8.29 8.44 1wraA1 TYR 239 HA 0.05 0.10 0.49 -0.75 4.56 4.45 1wraA1 TYR 239 HB2 0.11 0.07 0.09 -0.04 3.06 3.29 1wraA1 TYR 239 HB3 0.04 -0.01 0.02 -0.04 2.98 2.98 1wraA1 TYR 239 HD2 0.11 0.08 0.05 -0.04 7.15 7.36 1wraA1 TYR 239 HE2 0.09 0.02 0.04 -0.04 6.85 6.96 1wraA1 GLY 240 H 0.28 0.48 -0.12 -0.55 8.43 8.53 1wraA1 GLY 240 HA2 -0.13 0.01 0.36 -0.51 4.01 3.74 1wraA1 GLY 240 HA3 0.11 0.05 0.26 -0.51 4.01 3.91 1wraA1 PRO 241 HA -0.02 0.10 0.47 -0.51 4.44 4.47 1wraA1 PRO 241 HB2 0.00 0.04 -0.07 -0.04 2.28 2.22 1wraA1 PRO 241 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1wraA1 PRO 241 HG2 -0.00 0.09 0.05 -0.04 2.03 2.13 1wraA1 PRO 241 HG3 0.01 -0.04 0.02 -0.04 2.03 1.98 1wraA1 PRO 241 HD2 0.03 0.23 -0.39 -0.04 3.68 3.51 1wraA1 PRO 241 HD3 0.06 0.04 -0.00 -0.04 3.65 3.70 1wraA1 LEU 242 H 0.03 0.15 -0.41 -0.55 8.37 7.60 1wraA1 LEU 242 HA 0.07 0.06 0.46 -0.75 4.35 4.19 1wraA1 LEU 242 HB2 0.17 0.00 0.10 -0.04 1.64 1.86 1wraA1 LEU 242 HB3 0.29 -0.03 -0.01 -0.04 1.64 1.85 1wraA1 LEU 242 HG 0.01 0.12 0.05 -0.04 1.64 1.78 1wraA1 LEU 242 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1wraA1 LEU 242 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1wraA1 ILE 243 H -0.08 0.56 -0.09 -0.55 8.25 8.10 1wraA1 ILE 243 HA -0.21 -0.01 0.44 -0.75 4.18 3.65 1wraA1 ILE 243 HB -0.21 0.08 0.07 -0.04 1.89 1.79 1wraA1 ILE 243 HG12 -0.60 -0.05 -0.11 -0.04 1.49 0.68 1wraA1 ILE 243 HG13 -0.66 -0.05 -0.06 -0.04 1.21 0.40 1wraA1 ILE 243 HG23 -0.12 0.04 -0.25 -0.04 0.93 0.56 1wraA1 ILE 243 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1wraA1 GLY 244 H -0.09 0.43 -0.13 -0.55 8.43 8.09 1wraA1 GLY 244 HA2 -0.06 0.03 0.23 -0.51 4.01 3.70 1wraA1 GLY 244 HA3 -0.03 -0.00 0.40 -0.51 4.01 3.87 1wraA1 LYS 245 H -0.03 -0.00 0.13 -0.55 8.42 7.97 1wraA1 LYS 245 HA -0.06 0.24 0.30 -0.75 4.32 4.04 1wraA1 LYS 245 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.86 1wraA1 LYS 245 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.75 1wraA1 LYS 245 HG2 -0.01 -0.14 -0.05 -0.04 1.46 1.22 1wraA1 LYS 245 HG3 -0.01 0.04 -0.26 -0.04 1.46 1.19 1wraA1 LYS 245 HD2 -0.04 0.29 -0.00 -0.04 1.69 1.89 1wraA1 LYS 245 HD3 -0.03 -0.14 -0.02 -0.04 1.68 1.46 1wraA1 LYS 245 HE2 -0.03 -0.03 0.06 -0.04 2.99 2.95 1wraA1 LYS 245 HE3 -0.01 -0.18 0.01 -0.04 2.99 2.76 1wraA1 VAL 246 H -0.05 0.72 0.25 -0.55 8.24 8.61 1wraA1 VAL 246 HA 0.03 0.10 0.69 -0.75 4.13 4.20 1wraA1 VAL 246 HB 0.06 -0.07 -0.08 -0.04 2.12 1.99 1wraA1 VAL 246 HG13 0.02 0.04 -0.33 -0.04 0.97 0.66 1wraA1 VAL 246 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.59 1wraA1 ASP 247 H 0.09 0.38 0.32 -0.55 8.40 8.64 1wraA1 ASP 247 HA 0.05 0.16 1.01 -0.75 4.63 5.09 1wraA1 ASP 247 HB2 0.35 0.01 0.29 -0.04 2.71 3.32 1wraA1 ASP 247 HB3 0.37 -0.04 0.13 -0.04 2.70 3.12 1wraA1 LEU 248 H 0.02 0.44 0.39 -0.55 8.37 8.67 1wraA1 LEU 248 HA -0.21 0.34 1.05 -0.75 4.35 4.78 1wraA1 LEU 248 HB2 -0.97 0.00 -0.02 -0.04 1.64 0.61 1wraA1 LEU 248 HB3 -0.35 -0.02 0.16 -0.04 1.64 1.39 1wraA1 LEU 248 HG -0.10 -0.06 -0.11 -0.04 1.64 1.33 1wraA1 LEU 248 HD13 -0.12 -0.00 -0.34 -0.04 0.93 0.42 1wraA1 LEU 248 HD23 -0.82 -0.01 -0.12 -0.04 0.89 -0.09 1wraA1 MET 249 H -0.03 0.76 0.36 -0.55 8.47 9.01 1wraA1 MET 249 HA 0.24 0.13 1.03 -0.75 4.52 5.17 1wraA1 MET 249 HB2 0.05 0.06 -0.12 -0.04 2.15 2.10 1wraA1 MET 249 HB3 0.10 -0.01 0.07 -0.04 2.03 2.16 1wraA1 MET 249 HG2 0.41 0.23 -0.34 -0.04 2.63 2.89 1wraA1 MET 249 HG3 0.04 -0.01 -0.11 -0.04 2.56 2.44 1wraA1 MET 249 HE3 0.30 -0.01 -0.11 -0.04 2.10 2.24 1wraA1 LYS 250 H 0.23 0.61 0.27 -0.55 8.42 8.97 1wraA1 LYS 250 HA 0.08 0.18 0.91 -0.75 4.32 4.73 1wraA1 LYS 250 HB2 0.32 -0.00 0.18 -0.04 1.87 2.33 1wraA1 LYS 250 HB3 0.13 -0.13 0.25 -0.04 1.79 1.99 1wraA1 LYS 250 HG2 0.14 0.23 -0.11 -0.04 1.46 1.68 1wraA1 LYS 250 HG3 0.14 0.05 0.10 -0.04 1.46 1.71 1wraA1 LYS 250 HD2 0.21 -0.04 0.03 -0.04 1.69 1.84 1wraA1 LYS 250 HD3 0.30 0.02 0.03 -0.04 1.68 1.99 1wraA1 LYS 250 HE2 0.07 -0.09 0.03 -0.04 2.99 2.97 1wraA1 LYS 250 HE3 0.02 -0.19 0.06 -0.04 2.99 2.85 1wraA1 PHE 251 H 0.24 0.55 0.20 -0.55 8.34 8.78 1wraA1 PHE 251 HA 0.16 0.01 0.23 -0.75 4.62 4.27 1wraA1 PHE 251 HB2 0.06 0.06 -0.10 -0.04 3.15 3.13 1wraA1 PHE 251 HB3 0.06 -0.09 -0.19 -0.04 3.06 2.80 1wraA1 PHE 251 HD2 0.11 0.03 -0.35 -0.04 7.28 7.03 1wraA1 PHE 251 HE2 0.17 -0.00 -0.24 -0.04 7.38 7.27 1wraA1 PHE 251 HZ -0.21 -0.02 -0.17 -0.04 7.32 6.87 1wraA1 ASN 252 H -0.18 0.07 0.05 -0.55 8.53 7.92 1wraA1 ASN 252 HA 0.01 0.21 0.53 -0.75 4.76 4.76 1wraA1 ASN 252 HB2 -0.17 -0.18 0.07 -0.04 2.88 2.55 1wraA1 ASN 252 HB3 -0.08 0.28 -0.09 -0.04 2.79 2.87 1wraA1 ASN 252 HD21 -0.37 0.05 -0.09 -0.04 7.03 6.58 1wraA1 ASN 252 HD22 -0.28 -0.26 -0.04 -0.04 7.74 7.12 1wraA1 HIS 253 H -0.07 0.45 0.29 -0.55 8.41 8.54 1wraA1 HIS 253 HA -0.25 -0.02 0.32 -0.75 4.63 3.93 1wraA1 HIS 253 HB2 -0.08 0.13 -0.18 -0.04 3.26 3.09 1wraA1 HIS 253 HB3 -0.08 0.09 -0.12 -0.04 3.20 3.05 1wraA1 HIS 253 HD2 0.08 -0.04 -0.02 -0.04 6.97 6.95 1wraA1 HIS 253 HE1 0.07 0.00 0.01 -0.04 7.75 7.78 1wraA1 HIS 254 H -0.14 0.25 -0.38 -0.55 8.41 7.60 1wraA1 HIS 254 HA 0.07 0.01 0.20 -0.75 4.63 4.15 1wraA1 HIS 254 HB2 -0.59 0.04 -0.12 -0.04 3.26 2.55 1wraA1 HIS 254 HB3 -0.20 0.06 -0.10 -0.04 3.20 2.91 1wraA1 HIS 254 HD2 0.17 0.01 -0.22 -0.04 6.97 6.89 1wraA1 HIS 254 HE1 -0.05 -0.11 -0.28 -0.04 7.75 7.27 1wraA1 HIS 255 H -0.29 0.39 0.46 -0.55 8.41 8.42 1wraA1 HIS 255 HA 0.47 0.16 0.37 -0.75 4.63 4.87 1wraA1 HIS 255 HB2 0.19 0.06 -0.12 -0.04 3.26 3.35 1wraA1 HIS 255 HB3 0.12 0.17 -0.32 -0.04 3.20 3.13 1wraA1 HIS 255 HD2 0.01 -0.02 -0.32 -0.04 6.97 6.59 1wraA1 HIS 255 HE1 -0.27 -0.05 -0.08 -0.04 7.75 7.30 1wraA1 ASP 256 H -0.09 0.36 0.16 -0.55 8.40 8.28 1wraA1 ASP 256 HA 0.24 0.14 0.49 -0.75 4.63 4.75 1wraA1 ASP 256 HB2 -0.20 0.04 0.18 -0.04 2.71 2.69 1wraA1 ASP 256 HB3 -0.05 0.06 0.14 -0.04 2.70 2.82 1wraA1 THR 257 H 0.07 0.46 0.34 -0.55 8.28 8.60 1wraA1 THR 257 HA -0.17 0.44 0.88 -0.75 4.39 4.79 1wraA1 THR 257 HB -0.30 0.03 0.08 -0.04 4.32 4.09 1wraA1 THR 257 HG23 -0.54 0.02 -0.15 -0.04 1.22 0.50 1wraA1 ASN 258 H 0.04 0.03 0.13 -0.55 8.53 8.18 1wraA1 ASN 258 HA -0.01 0.16 0.59 -0.75 4.76 4.74 1wraA1 ASN 258 HB2 0.06 -0.01 0.20 -0.04 2.88 3.08 1wraA1 ASN 258 HB3 0.07 -0.07 0.14 -0.04 2.79 2.89 1wraA1 ASN 258 HD21 0.02 0.04 -0.00 -0.04 7.03 7.04 1wraA1 ASN 258 HD22 0.07 -0.04 0.02 -0.04 7.74 7.75 1wraA1 LYS 259 H 0.04 -0.00 -0.04 -0.55 8.42 7.85 1wraA1 LYS 259 HA -0.05 0.27 0.80 -0.75 4.32 4.58 1wraA1 LYS 259 HB2 0.12 0.02 0.01 -0.04 1.87 1.97 1wraA1 LYS 259 HB3 -0.04 -0.13 0.12 -0.04 1.79 1.70 1wraA1 LYS 259 HG2 -0.13 0.11 -0.11 -0.04 1.46 1.29 1wraA1 LYS 259 HG3 -0.00 -0.09 -0.28 -0.04 1.46 1.06 1wraA1 LYS 259 HD2 0.11 0.00 -0.02 -0.04 1.69 1.74 1wraA1 LYS 259 HD3 -0.21 -0.06 -0.01 -0.04 1.68 1.36 1wraA1 LYS 259 HE2 -0.58 -0.00 -0.01 -0.04 2.99 2.35 1wraA1 LYS 259 HE3 -0.19 0.06 -0.04 -0.04 2.99 2.78 1wraA1 SER 260 H -0.02 0.11 -0.20 -0.55 8.46 7.80 1wraA1 SER 260 HA -0.09 0.02 0.80 -0.75 4.49 4.46 1wraA1 SER 260 HB2 -0.06 0.13 -0.08 -0.04 3.95 3.90 1wraA1 SER 260 HB3 -0.15 0.03 -0.00 -0.04 3.93 3.77 1wraA1 ASN 261 H -0.17 0.15 0.05 -0.55 8.53 8.02 1wraA1 ASN 261 HA 0.06 0.04 0.26 -0.75 4.76 4.37 1wraA1 ASN 261 HB2 -0.34 0.18 -0.06 -0.04 2.88 2.62 1wraA1 ASN 261 HB3 0.00 0.03 0.08 -0.04 2.79 2.87 1wraA1 ASN 261 HD21 -0.79 0.49 -0.07 -0.04 7.03 6.61 1wraA1 ASN 261 HD22 -0.76 0.45 -0.25 -0.04 7.74 7.14 1wraA1 THR 262 H -0.02 -0.08 -0.49 -0.55 8.28 7.14 1wraA1 THR 262 HA 0.01 0.10 0.39 -0.75 4.39 4.14 1wraA1 THR 262 HB -0.02 -0.09 -0.03 -0.04 4.32 4.14 1wraA1 THR 262 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.11 1wraA1 LYS 263 H -0.07 0.18 0.13 -0.55 8.42 8.10 1wraA1 LYS 263 HA -0.05 0.15 0.49 -0.75 4.32 4.16 1wraA1 LYS 263 HB2 -0.22 -0.05 0.11 -0.04 1.87 1.68 1wraA1 LYS 263 HB3 -0.27 0.08 0.00 -0.04 1.79 1.56 1wraA1 LYS 263 HG2 -1.70 0.08 0.04 -0.04 1.46 -0.17 1wraA1 LYS 263 HG3 -0.46 -0.01 0.09 -0.04 1.46 1.04 1wraA1 LYS 263 HD2 -0.56 -0.02 0.01 -0.04 1.69 1.08 1wraA1 LYS 263 HD3 -1.42 0.05 -0.01 -0.04 1.68 0.26 1wraA1 LYS 263 HE2 -2.06 0.04 -0.02 -0.04 2.99 0.92 1wraA1 LYS 263 HE3 -0.60 -0.01 -0.01 -0.04 2.99 2.33 1wraA1 ASP 264 H 0.03 0.06 -0.19 -0.55 8.40 7.76 1wraA1 ASP 264 HA 0.08 0.14 0.39 -0.75 4.63 4.48 1wraA1 ASP 264 HB2 0.06 -0.11 -0.05 -0.04 2.71 2.57 1wraA1 ASP 264 HB3 0.06 0.10 -0.11 -0.04 2.70 2.70 1wraA1 PHE 265 H 0.21 0.02 -0.54 -0.55 8.34 7.47 1wraA1 PHE 265 HA -0.01 0.12 0.41 -0.75 4.62 4.37 1wraA1 PHE 265 HB2 -0.01 -0.16 -0.05 -0.04 3.15 2.89 1wraA1 PHE 265 HB3 0.00 0.08 -0.02 -0.04 3.06 3.08 1wraA1 PHE 265 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.20 1wraA1 PHE 265 HE2 -0.18 0.02 -0.15 -0.04 7.38 7.03 1wraA1 PHE 265 HZ -0.35 0.04 -0.13 -0.04 7.32 6.84 1wraA1 ILE 266 H 0.23 0.45 -0.13 -0.55 8.25 8.24 1wraA1 ILE 266 HA 0.02 0.04 0.37 -0.75 4.18 3.85 1wraA1 ILE 266 HB 0.48 0.05 0.05 -0.04 1.89 2.42 1wraA1 ILE 266 HG12 0.35 0.13 -0.16 -0.04 1.49 1.77 1wraA1 ILE 266 HG13 0.55 0.02 -0.07 -0.04 1.21 1.67 1wraA1 ILE 266 HG23 0.21 0.01 -0.12 -0.04 0.93 1.00 1wraA1 ILE 266 HD13 0.34 -0.03 -0.11 -0.04 0.88 1.04 1wraA1 LYS 267 H 0.16 0.45 -0.26 -0.55 8.42 8.22 1wraA1 LYS 267 HA 0.02 0.11 0.45 -0.75 4.32 4.15 1wraA1 LYS 267 HB2 0.10 -0.01 0.06 -0.04 1.87 1.97 1wraA1 LYS 267 HB3 0.05 0.00 -0.05 -0.04 1.79 1.76 1wraA1 LYS 267 HG2 0.10 0.04 -0.02 -0.04 1.46 1.54 1wraA1 LYS 267 HG3 0.39 0.02 -0.01 -0.04 1.46 1.82 1wraA1 LYS 267 HD2 0.11 0.01 -0.06 -0.04 1.69 1.72 1wraA1 LYS 267 HD3 0.27 -0.01 -0.06 -0.04 1.68 1.84 1wraA1 LYS 267 HE2 0.28 -0.08 -0.21 -0.04 2.99 2.93 1wraA1 LYS 267 HE3 0.14 0.00 -0.24 -0.04 2.99 2.85 1wraA1 ASN 268 H -0.04 0.42 -0.23 -0.55 8.53 8.13 1wraA1 ASN 268 HA -0.06 0.03 0.51 -0.75 4.76 4.48 1wraA1 ASN 268 HB2 -0.16 0.02 0.10 -0.04 2.88 2.79 1wraA1 ASN 268 HB3 -0.17 0.16 -0.24 -0.04 2.79 2.50 1wraA1 ASN 268 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.86 1wraA1 ASN 268 HD22 0.03 -0.05 -0.16 -0.04 7.74 7.52 1wraA1 LEU 269 H -0.27 0.32 -0.25 -0.55 8.37 7.62 1wraA1 LEU 269 HA -0.19 0.37 0.28 -0.75 4.35 4.05 1wraA1 LEU 269 HB2 -0.27 -0.01 -0.04 -0.04 1.64 1.28 1wraA1 LEU 269 HB3 -0.24 -0.09 -0.05 -0.04 1.64 1.22 1wraA1 LEU 269 HG -0.96 0.07 -0.05 -0.04 1.64 0.65 1wraA1 LEU 269 HD13 -0.87 -0.05 -0.11 -0.04 0.93 -0.15 1wraA1 LEU 269 HD23 -0.71 0.01 -0.12 -0.04 0.89 0.02 1wraA1 SER 270 H -0.09 0.39 -0.21 -0.55 8.46 8.01 1wraA1 SER 270 HA -0.06 -0.00 0.29 -0.75 4.49 3.97 1wraA1 SER 270 HB2 -0.05 0.17 -0.12 -0.04 3.95 3.90 1wraA1 SER 270 HB3 -0.05 -0.01 0.03 -0.04 3.93 3.86 1wraA1 PRO 271 HA -0.03 0.34 0.43 -0.51 4.44 4.67 1wraA1 PRO 271 HB2 -0.03 0.01 -0.17 -0.04 2.28 2.05 1wraA1 PRO 271 HB3 -0.02 -0.08 -0.30 -0.04 2.02 1.58 1wraA1 PRO 271 HG2 0.00 0.00 -0.16 -0.04 2.03 1.83 1wraA1 PRO 271 HG3 0.03 -0.09 -0.12 -0.04 2.03 1.80 1wraA1 PRO 271 HD2 -0.03 0.08 0.05 -0.04 3.68 3.74 1wraA1 PRO 271 HD3 -0.07 0.01 -0.21 -0.04 3.65 3.34 1wraA1 SER 272 H -0.02 0.28 0.42 -0.55 8.46 8.59 1wraA1 SER 272 HA -0.04 0.22 0.92 -0.75 4.49 4.83 1wraA1 SER 272 HB2 -0.01 -0.06 0.21 -0.04 3.95 4.04 1wraA1 SER 272 HB3 -0.00 0.04 0.21 -0.04 3.93 4.14 1wraA1 LEU 273 H -0.10 0.44 0.19 -0.55 8.37 8.36 1wraA1 LEU 273 HA -0.09 0.27 0.91 -0.75 4.35 4.68 1wraA1 LEU 273 HB2 -0.17 0.03 -0.16 -0.04 1.64 1.30 1wraA1 LEU 273 HB3 -0.33 -0.05 0.07 -0.04 1.64 1.29 1wraA1 LEU 273 HG -0.26 -0.06 -0.55 -0.04 1.64 0.73 1wraA1 LEU 273 HD13 -0.09 0.02 -0.21 -0.04 0.93 0.61 1wraA1 LEU 273 HD23 -0.64 -0.02 -0.15 -0.04 0.89 0.04 1wraA1 ILE 274 H -0.07 0.84 0.29 -0.55 8.25 8.76 1wraA1 ILE 274 HA -0.01 0.34 1.00 -0.75 4.18 4.75 1wraA1 ILE 274 HB -0.05 0.03 0.15 -0.04 1.89 1.99 1wraA1 ILE 274 HG12 0.15 0.00 -0.05 -0.04 1.49 1.55 1wraA1 ILE 274 HG13 0.03 0.04 -0.26 -0.04 1.21 0.99 1wraA1 ILE 274 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 1wraA1 ILE 274 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 1wraA1 VAL 275 H -0.10 0.51 0.23 -0.55 8.24 8.34 1wraA1 VAL 275 HA -0.16 0.26 1.00 -0.75 4.13 4.48 1wraA1 VAL 275 HB -0.62 -0.05 0.09 -0.04 2.12 1.49 1wraA1 VAL 275 HG13 -0.77 -0.01 -0.18 -0.04 0.97 -0.03 1wraA1 VAL 275 HG23 -0.31 0.00 -0.18 -0.04 0.95 0.42 1wraA1 GLN 276 H -0.09 0.77 0.36 -0.55 8.47 8.98 1wraA1 GLN 276 HA 0.09 0.06 0.95 -0.75 4.36 4.70 1wraA1 GLN 276 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.24 1wraA1 GLN 276 HB3 0.08 0.12 -0.02 -0.04 2.02 2.16 1wraA1 GLN 276 HG2 -0.12 -0.01 -0.08 -0.04 2.40 2.15 1wraA1 GLN 276 HG3 -0.24 -0.04 -0.16 -0.04 2.39 1.91 1wraA1 GLN 276 HE21 0.10 -0.05 -0.22 -0.04 6.97 6.76 1wraA1 GLN 276 HE22 0.19 0.34 0.13 -0.04 7.69 8.31 1wraA1 THR 277 H 0.11 0.15 0.12 -0.55 8.28 8.11 1wraA1 THR 277 HA 0.08 0.21 0.80 -0.75 4.39 4.73 1wraA1 THR 277 HB 0.17 0.30 0.28 -0.04 4.32 5.03 1wraA1 THR 277 HG23 0.19 0.01 0.04 -0.04 1.22 1.41 1wraA1 SER 278 H 0.06 0.56 -0.05 -0.55 8.46 8.49 1wraA1 SER 278 HA 0.03 0.27 0.72 -0.75 4.49 4.75 1wraA1 SER 278 HB2 0.16 -0.06 -0.37 -0.04 3.95 3.63 1wraA1 SER 278 HB3 0.15 0.20 -0.25 -0.04 3.93 3.98 1wraA1 ASP 279 H 0.01 0.24 0.12 -0.55 8.40 8.21 1wraA1 ASP 279 HA 0.02 0.21 0.71 -0.75 4.63 4.82 1wraA1 ASP 279 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1wraA1 ASP 279 HB3 0.00 0.08 -0.09 -0.04 2.70 2.65 1wraA1 SER 280 H 0.06 0.01 -0.12 -0.55 8.46 7.87 1wraA1 SER 280 HA 0.02 0.14 0.85 -0.75 4.49 4.74 1wraA1 SER 280 HB2 -0.24 -0.08 -0.03 -0.04 3.95 3.56 1wraA1 SER 280 HB3 -0.11 -0.06 -0.04 -0.04 3.93 3.68 1wraA1 LEU 281 H 0.10 0.07 0.06 -0.55 8.37 8.05 1wraA1 LEU 281 HA 0.05 0.15 0.57 -0.75 4.35 4.37 1wraA1 LEU 281 HB2 0.12 -0.10 0.08 -0.04 1.64 1.70 1wraA1 LEU 281 HB3 0.10 0.08 -0.06 -0.04 1.64 1.72 1wraA1 LEU 281 HG 0.05 0.05 0.04 -0.04 1.64 1.73 1wraA1 LEU 281 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 1wraA1 LEU 281 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 1wraA1 PRO 282 HA 0.25 0.25 0.47 -0.51 4.44 4.90 1wraA1 PRO 282 HB2 0.11 -0.07 0.02 -0.04 2.28 2.30 1wraA1 PRO 282 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1wraA1 PRO 282 HG2 0.07 0.06 -0.01 -0.04 2.03 2.11 1wraA1 PRO 282 HG3 -0.25 0.09 -0.00 -0.04 2.03 1.83 1wraA1 PRO 282 HD2 0.06 0.05 0.14 -0.04 3.68 3.89 1wraA1 PRO 282 HD3 -0.03 0.18 0.14 -0.04 3.65 3.90 1wraA1 TRP 283 H 0.27 0.54 0.29 -0.55 7.97 8.52 1wraA1 TRP 283 HA -0.03 0.17 0.78 -0.75 4.62 4.79 1wraA1 TRP 283 HB2 -0.19 0.24 -0.24 -0.04 3.23 3.00 1wraA1 TRP 283 HB3 -0.12 -0.06 -0.03 -0.04 3.23 2.97 1wraA1 TRP 283 HD1 -0.03 -0.06 -0.30 -0.04 7.22 6.79 1wraA1 TRP 283 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.12 1wraA1 TRP 283 HE3 -0.11 0.12 -0.22 -0.04 7.59 7.34 1wraA1 TRP 283 HZ2 -0.03 0.05 -0.04 -0.04 7.44 7.38 1wraA1 TRP 283 HZ3 -0.05 0.05 -0.05 -0.04 7.13 7.04 1wraA1 TRP 283 HH2 -0.03 0.07 -0.02 -0.04 7.19 7.16 1wraA1 LYS 284 H -0.49 0.77 0.01 -0.55 8.42 8.16 1wraA1 LYS 284 HA 0.02 -0.04 0.48 -0.75 4.32 4.03 1wraA1 LYS 284 HB2 -0.04 -0.04 -0.12 -0.04 1.87 1.63 1wraA1 LYS 284 HB3 -0.11 0.05 0.08 -0.04 1.79 1.76 1wraA1 LYS 284 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.29 1wraA1 LYS 284 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.37 1wraA1 LYS 284 HD2 -0.03 0.07 -0.13 -0.04 1.69 1.55 1wraA1 LYS 284 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1wraA1 LYS 284 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1wraA1 LYS 284 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 1wraA1 ASN 285 H -0.04 0.07 0.07 -0.55 8.53 8.08 1wraA1 ASN 285 HA -0.06 -0.02 0.34 -0.75 4.76 4.25 1wraA1 ASN 285 HB2 -0.16 0.17 0.25 -0.04 2.88 3.11 1wraA1 ASN 285 HB3 -0.09 0.00 0.19 -0.04 2.79 2.86 1wraA1 ASN 285 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1wraA1 ASN 285 HD22 -0.07 0.08 -0.09 -0.04 7.74 7.62 1wraA1 GLY 286 H -2.08 -0.03 -0.13 -0.55 8.43 5.65 1wraA1 GLY 286 HA2 -2.16 -0.01 0.27 -0.51 4.01 1.60 1wraA1 GLY 286 HA3 -0.72 0.27 0.83 -0.51 4.01 3.88 1wraA1 VAL 287 H -0.50 0.12 0.11 -0.55 8.24 7.42 1wraA1 VAL 287 HA -0.13 0.19 0.34 -0.75 4.13 3.77 1wraA1 VAL 287 HB -0.09 -0.02 0.13 -0.04 2.12 2.10 1wraA1 VAL 287 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1wraA1 VAL 287 HG23 0.10 0.00 0.04 -0.04 0.95 1.05 1wraA1 ASP 288 H -0.06 0.77 0.23 -0.55 8.40 8.80 1wraA1 ASP 288 HA -0.08 0.14 0.64 -0.75 4.63 4.58 1wraA1 ASP 288 HB2 -0.07 -0.05 -0.13 -0.04 2.71 2.42 1wraA1 ASP 288 HB3 0.03 0.02 -0.05 -0.04 2.70 2.66 1wraA1 SER 289 H -0.03 0.39 -0.03 -0.55 8.46 8.23 1wraA1 SER 289 HA 0.04 0.08 0.24 -0.75 4.49 4.10 1wraA1 SER 289 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1wraA1 SER 289 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1wraA1 GLU 290 H 0.03 0.11 -0.09 -0.55 8.60 8.10 1wraA1 GLU 290 HA 0.06 0.10 0.43 -0.75 4.29 4.13 1wraA1 GLU 290 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1wraA1 GLU 290 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 1wraA1 GLU 290 HG2 0.00 0.01 -0.09 -0.04 2.34 2.23 1wraA1 GLU 290 HG3 0.04 0.01 -0.06 -0.04 2.34 2.30 1wraA1 TYR 291 H 0.19 0.09 -0.39 -0.55 8.29 7.63 1wraA1 TYR 291 HA 0.12 0.08 0.43 -0.75 4.56 4.44 1wraA1 TYR 291 HB2 0.02 -0.06 0.02 -0.04 3.06 3.00 1wraA1 TYR 291 HB3 0.09 0.10 0.03 -0.04 2.98 3.16 1wraA1 TYR 291 HD2 0.05 -0.01 -0.18 -0.04 7.15 6.96 1wraA1 TYR 291 HE2 0.15 0.03 -0.04 -0.04 6.85 6.95 1wraA1 VAL 292 H 0.21 0.46 -0.06 -0.55 8.24 8.31 1wraA1 VAL 292 HA 0.19 0.05 0.43 -0.75 4.13 4.04 1wraA1 VAL 292 HB 0.09 0.07 0.16 -0.04 2.12 2.39 1wraA1 VAL 292 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 1wraA1 VAL 292 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 1wraA1 ASN 293 H 0.10 0.64 -0.12 -0.55 8.53 8.61 1wraA1 ASN 293 HA 0.04 0.02 0.44 -0.75 4.76 4.51 1wraA1 ASN 293 HB2 0.05 -0.02 0.08 -0.04 2.88 2.94 1wraA1 ASN 293 HB3 0.09 0.08 0.14 -0.04 2.79 3.06 1wraA1 ASN 293 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1wraA1 ASN 293 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 1wraA1 TRP 294 H 0.23 0.42 -0.20 -0.55 7.97 7.88 1wraA1 TRP 294 HA -0.07 -0.01 0.39 -0.75 4.62 4.18 1wraA1 TRP 294 HB2 -0.09 0.02 0.14 -0.04 3.23 3.25 1wraA1 TRP 294 HB3 -0.25 0.11 0.20 -0.04 3.23 3.25 1wraA1 TRP 294 HD1 -0.06 -0.02 0.01 -0.04 7.22 7.11 1wraA1 TRP 294 HE1 -0.05 -0.01 -0.03 -0.04 10.20 10.07 1wraA1 TRP 294 HE3 -0.57 0.09 -0.11 -0.04 7.59 6.95 1wraA1 TRP 294 HZ2 -0.05 -0.00 -0.05 -0.04 7.44 7.30 1wraA1 TRP 294 HZ3 -0.17 0.01 -0.08 -0.04 7.13 6.85 1wraA1 TRP 294 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.09 1wraA1 LEU 295 H 0.11 0.45 -0.19 -0.55 8.37 8.20 1wraA1 LEU 295 HA -0.36 0.03 0.42 -0.75 4.35 3.69 1wraA1 LEU 295 HB2 0.03 0.11 0.14 -0.04 1.64 1.89 1wraA1 LEU 295 HB3 -0.03 0.11 -0.05 -0.04 1.64 1.63 1wraA1 LEU 295 HG 0.14 0.09 0.02 -0.04 1.64 1.85 1wraA1 LEU 295 HD13 0.18 -0.03 -0.07 -0.04 0.93 0.97 1wraA1 LEU 295 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1wraA1 LYS 296 H -0.03 0.40 -0.07 -0.55 8.42 8.17 1wraA1 LYS 296 HA -0.07 0.09 0.49 -0.75 4.32 4.08 1wraA1 LYS 296 HB2 -0.02 0.10 0.19 -0.04 1.87 2.09 1wraA1 LYS 296 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 1wraA1 LYS 296 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 1wraA1 LYS 296 HG3 -0.01 0.07 0.09 -0.04 1.46 1.57 1wraA1 LYS 296 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.55 1wraA1 LYS 296 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1wraA1 LYS 296 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1wraA1 LYS 296 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1wraA1 GLU 297 H -0.11 0.59 -0.09 -0.55 8.60 8.44 1wraA1 GLU 297 HA -0.09 -0.02 0.39 -0.75 4.29 3.81 1wraA1 GLU 297 HB2 -0.19 0.11 0.14 -0.04 2.09 2.10 1wraA1 GLU 297 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.81 1wraA1 GLU 297 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 1wraA1 GLU 297 HG3 -0.03 0.10 0.04 -0.04 2.34 2.40 1wraA1 ARG 298 H -0.36 0.33 -0.42 -0.55 8.46 7.46 1wraA1 ARG 298 HA -0.27 0.06 0.56 -0.75 4.34 3.95 1wraA1 ARG 298 HB2 -0.47 0.05 0.03 -0.04 1.90 1.47 1wraA1 ARG 298 HB3 -0.39 -0.03 0.12 -0.04 1.80 1.46 1wraA1 ARG 298 HG2 -0.83 0.00 -0.03 -0.04 1.67 0.77 1wraA1 ARG 298 HG3 -1.49 0.00 0.00 -0.04 1.67 0.15 1wraA1 ARG 298 HD2 -0.54 0.00 -0.03 -0.04 3.22 2.61 1wraA1 ARG 298 HD3 -1.81 0.00 -0.06 -0.04 3.22 1.31 1wraA1 GLY 299 H -0.15 0.42 -0.42 -0.55 8.43 7.74 1wraA1 GLY 299 HA2 -0.08 -0.02 0.28 -0.51 4.01 3.68 1wraA1 GLY 299 HA3 -0.09 0.02 0.45 -0.51 4.01 3.88 1wraA1 ILE 300 H -0.15 0.46 -0.09 -0.55 8.25 7.93 1wraA1 ILE 300 HA -0.07 0.24 0.69 -0.75 4.18 4.29 1wraA1 ILE 300 HB -0.10 -0.14 0.03 -0.04 1.89 1.63 1wraA1 ILE 300 HG12 -0.11 0.35 -0.11 -0.04 1.49 1.58 1wraA1 ILE 300 HG13 -0.20 -0.01 -0.25 -0.04 1.21 0.70 1wraA1 ILE 300 HG23 -0.03 0.01 -0.30 -0.04 0.93 0.56 1wraA1 ILE 300 HD13 -0.18 -0.06 -0.08 -0.04 0.88 0.52 1wraA1 GLU 301 H -0.05 0.55 0.28 -0.55 8.60 8.84 1wraA1 GLU 301 HA -0.03 0.02 0.64 -0.75 4.29 4.16 1wraA1 GLU 301 HB2 -0.03 0.10 0.19 -0.04 2.09 2.31 1wraA1 GLU 301 HB3 -0.05 -0.05 0.15 -0.04 1.99 2.00 1wraA1 GLU 301 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1wraA1 GLU 301 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 1wraA1 ARG 302 H -0.03 0.23 0.15 -0.55 8.46 8.26 1wraA1 ARG 302 HA -0.07 0.29 0.91 -0.75 4.34 4.71 1wraA1 ARG 302 HB2 -0.05 0.09 -0.23 -0.04 1.90 1.67 1wraA1 ARG 302 HB3 -0.04 -0.04 0.10 -0.04 1.80 1.78 1wraA1 ARG 302 HG2 -0.11 0.01 -0.18 -0.04 1.67 1.35 1wraA1 ARG 302 HG3 -0.18 -0.01 -0.05 -0.04 1.67 1.38 1wraA1 ARG 302 HD2 -0.16 -0.04 -0.06 -0.04 3.22 2.92 1wraA1 ARG 302 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 1wraA1 ILE 303 H -0.06 0.66 0.37 -0.55 8.25 8.66 1wraA1 ILE 303 HA -0.01 0.16 0.86 -0.75 4.18 4.43 1wraA1 ILE 303 HB 0.02 0.05 0.03 -0.04 1.89 1.95 1wraA1 ILE 303 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 1wraA1 ILE 303 HG13 -0.04 -0.06 0.12 -0.04 1.21 1.19 1wraA1 ILE 303 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 1wraA1 ILE 303 HD13 0.16 0.00 -0.16 -0.04 0.88 0.84 1wraA1 ASN 304 H -0.00 0.17 0.17 -0.55 8.53 8.32 1wraA1 ASN 304 HA -0.01 0.17 0.94 -0.75 4.76 5.10 1wraA1 ASN 304 HB2 0.01 -0.06 0.18 -0.04 2.88 2.98 1wraA1 ASN 304 HB3 0.02 0.19 0.08 -0.04 2.79 3.04 1wraA1 ASN 304 HD21 0.03 0.22 -0.33 -0.04 7.03 6.92 1wraA1 ASN 304 HD22 0.04 0.24 -0.25 -0.04 7.74 7.72 1wraA1 ALA 305 H -0.02 0.70 0.32 -0.55 8.40 8.86 1wraA1 ALA 305 HA 0.02 0.08 0.80 -0.75 4.34 4.49 1wraA1 ALA 305 HB3 0.03 -0.00 0.13 -0.04 1.41 1.52 1wraA1 ALA 306 H 0.03 0.53 -0.09 -0.55 8.40 8.31 1wraA1 ALA 306 HA 0.03 0.22 0.69 -0.75 4.34 4.54 1wraA1 ALA 306 HB3 0.02 0.02 -0.14 -0.04 1.41 1.28 1wraA1 SER 307 H 0.04 0.75 0.20 -0.55 8.46 8.90 1wraA1 SER 307 HA 0.05 0.03 0.62 -0.75 4.49 4.43 1wraA1 SER 307 HB2 0.08 0.17 -0.25 -0.04 3.95 3.91 1wraA1 SER 307 HB3 0.09 0.24 -0.12 -0.04 3.93 4.10 1wraA1 LYS 308 H 0.05 0.12 0.18 -0.55 8.42 8.21 1wraA1 LYS 308 HA 0.03 0.24 0.82 -0.75 4.32 4.66 1wraA1 LYS 308 HB2 0.02 0.02 -0.00 -0.04 1.87 1.86 1wraA1 LYS 308 HB3 0.02 0.02 0.14 -0.04 1.79 1.92 1wraA1 LYS 308 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 1wraA1 LYS 308 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1wraA1 LYS 308 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1wraA1 LYS 308 HD3 0.03 0.08 -0.05 -0.04 1.68 1.70 1wraA1 LYS 308 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1wraA1 LYS 308 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1wraA1 ASP 309 H 0.06 -0.05 0.08 -0.55 8.40 7.94 1wraA1 ASP 309 HA -0.11 0.25 0.68 -0.75 4.63 4.70 1wraA1 ASP 309 HB2 0.15 -0.02 0.07 -0.04 2.71 2.86 1wraA1 ASP 309 HB3 -0.24 0.07 0.01 -0.04 2.70 2.50 1wraA1 TYR 310 H 0.15 0.04 0.00 -0.55 8.29 7.93 1wraA1 TYR 310 HA 0.03 0.21 0.96 -0.75 4.56 5.01 1wraA1 TYR 310 HB2 0.02 -0.05 -0.05 -0.04 3.06 2.93 1wraA1 TYR 310 HB3 0.03 0.05 -0.06 -0.04 2.98 2.96 1wraA1 TYR 310 HD2 0.05 -0.04 -0.15 -0.04 7.15 6.97 1wraA1 TYR 310 HE2 0.05 0.20 -0.07 -0.04 6.85 6.99 1wraA1 ASP 311 H 0.13 0.27 0.06 -0.55 8.40 8.30 1wraA1 ASP 311 HA 0.05 0.09 0.23 -0.75 4.63 4.25 1wraA1 ASP 311 HB2 0.04 0.06 0.04 -0.04 2.71 2.81 1wraA1 ASP 311 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 1wraA1 ALA 312 H 0.10 0.20 -0.26 -0.55 8.40 7.89 1wraA1 ALA 312 HA 0.07 0.14 0.64 -0.75 4.34 4.44 1wraA1 ALA 312 HB3 0.03 0.01 -0.38 -0.04 1.41 1.03 1wraA1 THR 313 H 0.09 0.64 0.16 -0.55 8.28 8.62 1wraA1 THR 313 HA -0.12 0.06 0.72 -0.75 4.39 4.30 1wraA1 THR 313 HB 0.11 0.00 0.19 -0.04 4.32 4.57 1wraA1 THR 313 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.88 1wraA1 VAL 314 H -0.27 0.14 0.05 -0.55 8.24 7.61 1wraA1 VAL 314 HA -0.18 0.36 0.78 -0.75 4.13 4.33 1wraA1 VAL 314 HB -0.11 -0.09 -0.24 -0.04 2.12 1.64 1wraA1 VAL 314 HG13 -0.45 0.01 -0.30 -0.04 0.97 0.19 1wraA1 VAL 314 HG23 -0.44 0.02 -0.29 -0.04 0.95 0.19 1wraA1 PHE 315 H 0.21 0.43 0.24 -0.55 8.34 8.67 1wraA1 PHE 315 HA 0.09 0.19 0.69 -0.75 4.62 4.84 1wraA1 PHE 315 HB2 0.23 -0.03 0.05 -0.04 3.15 3.36 1wraA1 PHE 315 HB3 0.32 0.05 -0.11 -0.04 3.06 3.27 1wraA1 PHE 315 HD2 0.21 0.03 -0.27 -0.04 7.28 7.21 1wraA1 PHE 315 HE2 0.00 0.01 -0.17 -0.04 7.38 7.18 1wraA1 PHE 315 HZ -0.05 0.01 -0.15 -0.04 7.32 7.09 1wraA1 ASP 316 H 0.18 0.61 0.28 -0.55 8.40 8.93 1wraA1 ASP 316 HA 0.10 0.18 0.81 -0.75 4.63 4.97 1wraA1 ASP 316 HB2 0.07 -0.00 0.11 -0.04 2.71 2.84 1wraA1 ASP 316 HB3 0.08 -0.09 0.20 -0.04 2.70 2.85 1wraA1 ILE 317 H 0.07 0.81 0.32 -0.55 8.25 8.90 1wraA1 ILE 317 HA -0.19 0.06 0.61 -0.75 4.18 3.92 1wraA1 ILE 317 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1wraA1 ILE 317 HG12 0.42 -0.04 -0.18 -0.04 1.49 1.65 1wraA1 ILE 317 HG13 0.24 0.02 -0.23 -0.04 1.21 1.20 1wraA1 ILE 317 HG23 -0.20 0.00 -0.19 -0.04 0.93 0.50 1wraA1 ILE 317 HD13 0.15 -0.02 -0.33 -0.04 0.88 0.64 1wraA1 ARG 318 H -0.19 0.52 0.22 -0.55 8.46 8.45 1wraA1 ARG 318 HA -0.07 0.15 0.92 -0.75 4.34 4.59 1wraA1 ARG 318 HB2 -0.06 0.08 0.07 -0.04 1.90 1.95 1wraA1 ARG 318 HB3 -0.04 -0.10 0.12 -0.04 1.80 1.74 1wraA1 ARG 318 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.53 1wraA1 ARG 318 HG3 -0.01 -0.02 -0.34 -0.04 1.67 1.26 1wraA1 ARG 318 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1wraA1 ARG 318 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 1wraA1 LYS 319 H -0.06 0.11 0.19 -0.55 8.42 8.11 1wraA1 LYS 319 HA -0.07 0.35 0.59 -0.75 4.32 4.43 1wraA1 LYS 319 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.89 1wraA1 LYS 319 HB3 -0.03 0.04 0.05 -0.04 1.79 1.80 1wraA1 LYS 319 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 1wraA1 LYS 319 HG3 -0.04 -0.03 0.15 -0.04 1.46 1.49 1wraA1 LYS 319 HD2 -0.03 -0.01 0.09 -0.04 1.69 1.71 1wraA1 LYS 319 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1wraA1 LYS 319 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1wraA1 LYS 319 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.94 1wraA1 ASP 320 H -0.05 -0.01 -0.27 -0.55 8.40 7.52 1wraA1 ASP 320 HA -0.03 0.10 0.40 -0.75 4.63 4.35 1wraA1 ASP 320 HB2 -0.02 0.01 -0.09 -0.04 2.71 2.56 1wraA1 ASP 320 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1wraA1 GLY 321 H -0.13 0.41 -0.28 -0.55 8.43 7.88 1wraA1 GLY 321 HA2 -0.14 0.05 0.27 -0.51 4.01 3.67 1wraA1 GLY 321 HA3 -0.01 0.16 0.74 -0.51 4.01 4.38 1wraA1 PHE 322 H 0.21 0.15 0.15 -0.55 8.34 8.30 1wraA1 PHE 322 HA 0.08 0.28 0.78 -0.75 4.62 5.01 1wraA1 PHE 322 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 1wraA1 PHE 322 HB3 0.02 -0.03 -0.07 -0.04 3.06 2.94 1wraA1 PHE 322 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.17 1wraA1 PHE 322 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 1wraA1 PHE 322 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.14 1wraA1 VAL 323 H 0.22 0.55 0.33 -0.55 8.24 8.79 1wraA1 VAL 323 HA 0.16 0.19 0.94 -0.75 4.13 4.67 1wraA1 VAL 323 HB 0.08 -0.07 0.11 -0.04 2.12 2.21 1wraA1 VAL 323 HG13 0.05 0.02 -0.12 -0.04 0.97 0.86 1wraA1 VAL 323 HG23 0.05 0.04 -0.16 -0.04 0.95 0.84 1wraA1 ASN 324 H 0.15 0.20 0.08 -0.55 8.53 8.42 1wraA1 ASN 324 HA -0.30 0.23 0.77 -0.75 4.76 4.70 1wraA1 ASN 324 HB2 0.13 0.04 0.10 -0.04 2.88 3.11 1wraA1 ASN 324 HB3 0.01 0.02 0.23 -0.04 2.79 3.01 1wraA1 ASN 324 HD21 -0.13 -0.01 0.01 -0.04 7.03 6.87 1wraA1 ASN 324 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1wraA1 ILE 325 H -0.11 0.49 0.27 -0.55 8.25 8.35 1wraA1 ILE 325 HA -0.04 0.19 0.83 -0.75 4.18 4.41 1wraA1 ILE 325 HB -0.02 0.01 0.12 -0.04 1.89 1.95 1wraA1 ILE 325 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.31 1wraA1 ILE 325 HG13 0.14 -0.01 -0.19 -0.04 1.21 1.12 1wraA1 ILE 325 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 1wraA1 ILE 325 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 1wraA1 SER 326 H -0.17 0.15 -0.25 -0.55 8.46 7.65 1wraA1 SER 326 HA -0.06 0.06 0.29 -0.75 4.49 4.03 1wraA1 SER 326 HB2 -0.25 -0.00 0.12 -0.04 3.95 3.77 1wraA1 SER 326 HB3 -0.28 0.16 0.12 -0.04 3.93 3.89 1wraA1 THR 327 H -0.20 0.08 -0.16 -0.55 8.28 7.45 1wraA1 THR 327 HA -0.56 0.15 0.35 -0.75 4.39 3.58 1wraA1 THR 327 HB -0.03 0.05 0.11 -0.04 4.32 4.41 1wraA1 THR 327 HG23 -0.22 -0.02 0.01 -0.04 1.22 0.95 1wraA1 SER 328 H -0.04 0.32 -0.56 -0.55 8.46 7.63 1wraA1 SER 328 HA -0.07 0.10 0.64 -0.75 4.49 4.40 1wraA1 SER 328 HB2 -0.13 -0.05 0.07 -0.04 3.95 3.80 1wraA1 SER 328 HB3 -0.11 -0.04 0.06 -0.04 3.93 3.79 1wraA1 TYR 329 H 0.21 0.26 -0.27 -0.55 8.29 7.94 1wraA1 TYR 329 HA 0.08 0.13 0.80 -0.75 4.56 4.82 1wraA1 TYR 329 HB2 0.15 0.04 0.00 -0.04 3.06 3.22 1wraA1 TYR 329 HB3 0.12 -0.01 0.05 -0.04 2.98 3.09 1wraA1 TYR 329 HD2 0.04 0.11 -0.03 -0.04 7.15 7.23 1wraA1 TYR 329 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.69 1wraA1 LYS 330 H 0.19 0.08 0.11 -0.55 8.42 8.24 1wraA1 LYS 330 HA 0.10 0.08 0.45 -0.75 4.32 4.19 1wraA1 LYS 330 HB2 0.09 -0.05 0.13 -0.04 1.87 1.99 1wraA1 LYS 330 HB3 0.04 0.12 0.04 -0.04 1.79 1.95 1wraA1 LYS 330 HG2 0.05 0.00 0.04 -0.04 1.46 1.51 1wraA1 LYS 330 HG3 0.07 -0.02 0.06 -0.04 1.46 1.52 1wraA1 LYS 330 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1wraA1 LYS 330 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1wraA1 LYS 330 HE2 0.06 0.02 0.05 -0.04 2.99 3.08 1wraA1 LYS 330 HE3 0.06 0.00 0.04 -0.04 2.99 3.05 1wraA1 PRO 331 HA -0.45 0.06 0.67 -0.51 4.44 4.20 1wraA1 PRO 331 HB2 -0.21 0.13 0.04 -0.04 2.28 2.20 1wraA1 PRO 331 HB3 -0.62 -0.02 0.17 -0.04 2.02 1.51 1wraA1 PRO 331 HG2 -0.08 -0.01 0.04 -0.04 2.03 1.94 1wraA1 PRO 331 HG3 -0.11 -0.01 0.08 -0.04 2.03 1.95 1wraA1 PRO 331 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 1wraA1 PRO 331 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 1wraA1 ILE 332 H -0.19 0.48 0.20 -0.55 8.25 8.19 1wraA1 ILE 332 HA -0.02 0.06 0.56 -0.75 4.18 4.02 1wraA1 ILE 332 HB -0.06 0.03 0.01 -0.04 1.89 1.83 1wraA1 ILE 332 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 1wraA1 ILE 332 HG13 -0.04 -0.06 -0.28 -0.04 1.21 0.78 1wraA1 ILE 332 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.73 1wraA1 ILE 332 HD13 0.01 -0.00 -0.50 -0.04 0.88 0.35 1wraA1 PRO 333 HA -0.02 0.10 0.59 -0.51 4.44 4.60 1wraA1 PRO 333 HB2 -0.00 -0.05 -0.05 -0.04 2.28 2.14 1wraA1 PRO 333 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 1wraA1 PRO 333 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1wraA1 PRO 333 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 1wraA1 PRO 333 HD2 0.00 0.01 0.19 -0.04 3.68 3.84 1wraA1 PRO 333 HD3 -0.00 0.28 0.27 -0.04 3.65 4.15 1wraA1 SER 334 H -0.00 -0.00 -0.03 -0.55 8.46 7.88 1wraA1 SER 334 HA -0.01 0.09 0.07 -0.75 4.49 3.88 1wraA1 SER 334 HB2 -0.03 0.45 0.11 -0.04 3.95 4.44 1wraA1 SER 334 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99