============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 5 0.840 85.789 66.861 17.812 -99.200 -91.000 TYR 10 0.840 89.087 63.886 -0.187 -99.200 -91.000 PHE 11 1.000 95.510 55.343 -1.858 -99.200 -91.000 TRP 14 1.040 97.688 61.269 -8.302 -99.200 -91.000 TRP6 14 1.020 95.402 61.926 -8.280 -99.200 -91.000 TYR 17 0.840 100.338 54.363 -11.364 -99.200 -91.000 HIS 21 0.900 100.173 56.638 0.762 -99.200 -91.000 HIS 33 0.900 83.891 59.308 7.621 -99.200 -91.000 TYR 36 0.840 90.472 54.564 -5.038 -99.200 -91.000 PHE 38 1.000 89.672 63.910 -7.072 -99.200 -91.000 TYR 49 0.840 84.781 57.962 -16.992 -99.200 -91.000 TRP 54 1.040 98.092 47.432 -13.224 -99.200 -91.000 TRP6 54 1.020 99.628 48.382 -11.688 -99.200 -91.000 HIS 60 0.900 96.756 40.170 -9.789 -99.200 -91.000 TYR 61 0.840 98.506 46.413 -3.783 -99.200 -91.000 TRP 66 1.040 100.009 36.730 -10.330 -99.200 -91.000 TRP6 66 1.020 99.561 38.684 -11.570 -99.200 -91.000 TYR 74 0.840 92.690 39.727 -7.802 -99.200 -91.000 TYR 81 0.840 85.282 43.729 1.586 -99.200 -91.000 TRP 99 1.040 91.908 72.686 -11.242 -99.200 -91.000 TRP6 99 1.020 90.596 74.593 -10.723 -99.200 -91.000 TYR 101 0.840 89.453 63.273 -13.739 -99.200 -91.000 PHE 105 1.000 81.511 67.150 -10.786 -99.200 -91.000 PHE 118 1.000 77.363 62.343 -10.565 -99.200 -91.000 PHE 131 1.000 84.396 52.850 -3.572 -99.200 -91.000 TRP 138 1.040 80.537 71.505 -10.184 -99.200 -91.000 TRP6 138 1.020 78.222 71.209 -10.649 -99.200 -91.000 TYR 140 0.840 85.806 75.687 -6.342 -99.200 -91.000 PHE 150 1.000 77.222 69.997 -6.051 -99.200 -91.000 TYR 164 0.840 73.375 48.818 -2.858 -99.200 -91.000 HIS 173 0.900 72.684 57.777 5.954 -99.200 -91.000 PHE 174 1.000 75.335 51.645 1.592 -99.200 -91.000 HIS 191 0.900 70.662 77.364 -5.251 -99.200 -91.000 PHE 201 1.000 81.559 63.539 6.289 -99.200 -91.000 TRP 202 1.040 78.229 70.897 4.034 -99.200 -91.000 TRP6 202 1.020 77.738 72.208 2.121 -99.200 -91.000 TYR 207 0.840 93.041 72.084 1.083 -99.200 -91.000 TYR 209 0.840 92.508 79.754 2.556 -99.200 -91.000 PHE 213 1.000 96.552 79.739 -6.623 -99.200 -91.000 HIS 219 0.900 101.321 83.391 5.919 -99.200 -91.000 TYR 224 0.840 91.367 83.410 13.863 -99.200 -91.000 PHE 235 1.000 91.104 83.944 -1.412 -99.200 -91.000 TYR 244 0.840 80.867 76.508 3.651 -99.200 -91.000 TYR 261 0.840 98.575 70.809 -0.777 -99.200 -91.000 PHE 265 1.000 103.790 81.659 -2.737 -99.200 -91.000 TYR 275 0.840 104.854 84.544 -6.805 -99.200 -91.000 TRP 283 1.040 105.091 63.664 -5.422 -99.200 -91.000 TRP6 283 1.020 106.563 61.885 -5.966 -99.200 -91.000 TRP 288 1.040 108.323 72.377 -2.865 -99.200 -91.000 TRP6 288 1.020 110.236 71.339 -3.807 -99.200 -91.000 TYR 290 0.840 104.462 67.738 7.705 -99.200 -91.000 HIS 301 0.900 111.264 82.191 10.103 -99.200 -91.000 TYR 310 0.840 107.021 82.556 7.026 -99.200 -91.000 TYR 312 0.840 112.878 84.080 3.189 -99.200 -91.000 PHE 318 1.000 111.659 77.423 -3.151 -99.200 -91.000 TYR 322 0.840 106.266 73.733 5.861 -99.200 -91.000 TYR 334 0.840 89.143 77.979 13.583 -99.200 -91.000 TRP 345 1.040 95.036 66.217 7.815 -99.200 -91.000 TRP6 345 1.020 93.829 64.953 9.405 -99.200 -91.000 TRP 346 1.040 94.889 66.686 -2.131 -99.200 -91.000 TRP6 346 1.020 93.314 65.342 -3.280 -99.200 -91.000 PHE 372 1.000 89.197 59.324 15.408 -99.200 -91.000 TYR 381 0.840 79.639 46.844 -0.058 -99.200 -91.000 TYR 386 0.840 84.609 43.630 -9.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3eA1 ALA 39 HA 0.00 -0.10 0.23 -0.75 4.34 3.71 2a3eA1 ALA 39 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.32 2a3eA1 SER 40 H 0.02 0.59 0.27 -0.55 8.46 8.79 2a3eA1 SER 40 HA 0.00 -0.01 0.53 -0.75 4.49 4.25 2a3eA1 SER 40 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2a3eA1 SER 40 HB3 0.00 0.09 -0.05 -0.04 3.93 3.93 2a3eA1 SER 41 H -0.01 0.05 0.16 -0.55 8.46 8.12 2a3eA1 SER 41 HA -0.01 0.10 0.51 -0.75 4.49 4.35 2a3eA1 SER 41 HB2 -0.04 0.04 0.13 -0.04 3.95 4.04 2a3eA1 SER 41 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 2a3eA1 GLY 42 H -0.06 0.31 0.25 -0.55 8.43 8.38 2a3eA1 GLY 42 HA2 -0.20 -0.01 0.25 -0.51 4.01 3.54 2a3eA1 GLY 42 HA3 -0.02 0.26 0.19 -0.51 4.01 3.93 2a3eA1 TYR 43 H 0.06 0.60 0.24 -0.55 8.29 8.64 2a3eA1 TYR 43 HA -0.01 0.21 0.51 -0.75 4.56 4.51 2a3eA1 TYR 43 HB2 0.18 0.01 -0.06 -0.04 3.06 3.15 2a3eA1 TYR 43 HB3 0.05 -0.07 -0.02 -0.04 2.98 2.90 2a3eA1 TYR 43 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 2a3eA1 TYR 43 HE2 0.01 0.08 -0.05 -0.04 6.85 6.85 2a3eA1 ARG 44 H 0.02 0.50 0.49 -0.55 8.46 8.91 2a3eA1 ARG 44 HA -0.13 0.17 0.86 -0.75 4.34 4.49 2a3eA1 ARG 44 HB2 -0.29 -0.06 0.01 -0.04 1.90 1.51 2a3eA1 ARG 44 HB3 -0.27 -0.11 -0.04 -0.04 1.80 1.34 2a3eA1 ARG 44 HG2 -0.14 0.02 -0.08 -0.04 1.67 1.43 2a3eA1 ARG 44 HG3 -0.18 0.23 0.05 -0.04 1.67 1.72 2a3eA1 ARG 44 HD2 -0.86 -0.07 -0.12 -0.04 3.22 2.13 2a3eA1 ARG 44 HD3 -1.79 -0.12 -0.14 -0.04 3.22 1.14 2a3eA1 SER 45 H -0.18 0.18 0.10 -0.55 8.46 8.02 2a3eA1 SER 45 HA 0.07 0.15 0.85 -0.75 4.49 4.81 2a3eA1 SER 45 HB2 -0.32 0.07 -0.10 -0.04 3.95 3.56 2a3eA1 SER 45 HB3 -0.41 -0.14 0.19 -0.04 3.93 3.53 2a3eA1 VAL 46 H 0.06 0.71 0.24 -0.55 8.24 8.71 2a3eA1 VAL 46 HA 0.16 0.32 1.08 -0.75 4.13 4.94 2a3eA1 VAL 46 HB 0.07 -0.06 0.08 -0.04 2.12 2.17 2a3eA1 VAL 46 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.71 2a3eA1 VAL 46 HG23 -0.09 0.02 -0.27 -0.04 0.95 0.57 2a3eA1 VAL 47 H 0.14 0.71 0.39 -0.55 8.24 8.93 2a3eA1 VAL 47 HA 0.38 0.14 1.05 -0.75 4.13 4.95 2a3eA1 VAL 47 HB 0.28 0.05 -0.19 -0.04 2.12 2.22 2a3eA1 VAL 47 HG13 0.11 0.02 -0.14 -0.04 0.97 0.92 2a3eA1 VAL 47 HG23 0.16 -0.00 -0.04 -0.04 0.95 1.02 2a3eA1 TYR 48 H 0.34 0.45 0.32 -0.55 8.29 8.85 2a3eA1 TYR 48 HA 0.05 0.29 1.07 -0.75 4.56 5.22 2a3eA1 TYR 48 HB2 -0.13 -0.06 0.26 -0.04 3.06 3.08 2a3eA1 TYR 48 HB3 -0.35 -0.04 -0.03 -0.04 2.98 2.52 2a3eA1 TYR 48 HD2 0.26 0.08 -0.15 -0.04 7.15 7.30 2a3eA1 TYR 48 HE2 0.31 0.00 -0.24 -0.04 6.85 6.88 2a3eA1 PHE 49 H 0.06 0.70 0.26 -0.55 8.34 8.81 2a3eA1 PHE 49 HA -0.23 -0.00 0.84 -0.75 4.62 4.47 2a3eA1 PHE 49 HB2 -0.05 0.06 -0.08 -0.04 3.15 3.04 2a3eA1 PHE 49 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 2a3eA1 PHE 49 HD2 -0.10 -0.04 -0.30 -0.04 7.28 6.80 2a3eA1 PHE 49 HE2 -0.26 -0.02 -0.42 -0.04 7.38 6.65 2a3eA1 PHE 49 HZ -0.14 0.07 -0.07 -0.04 7.32 7.14 2a3eA1 VAL 50 H -1.14 0.10 0.12 -0.55 8.24 6.78 2a3eA1 VAL 50 HA -0.99 0.32 0.94 -0.75 4.13 3.64 2a3eA1 VAL 50 HB -3.26 0.00 0.05 -0.04 2.12 -1.13 2a3eA1 VAL 50 HG13 -1.19 0.01 -0.09 -0.04 0.97 -0.34 2a3eA1 VAL 50 HG23 -1.47 -0.05 0.01 -0.04 0.95 -0.60 2a3eA1 ASN 51 H -0.65 0.76 0.40 -0.55 8.53 8.49 2a3eA1 ASN 51 HA -0.13 0.14 0.37 -0.75 4.76 4.39 2a3eA1 ASN 51 HB2 0.13 -0.04 0.09 -0.04 2.88 3.02 2a3eA1 ASN 51 HB3 -0.46 0.09 0.05 -0.04 2.79 2.43 2a3eA1 ASN 51 HD21 0.26 -0.03 0.01 -0.04 7.03 7.23 2a3eA1 ASN 51 HD22 0.23 -0.01 0.01 -0.04 7.74 7.93 2a3eA1 TRP 52 H -0.47 0.09 -0.27 -0.55 7.97 6.78 2a3eA1 TRP 52 HA 0.21 0.16 0.70 -0.75 4.62 4.93 2a3eA1 TRP 52 HB2 0.12 0.01 0.13 -0.04 3.23 3.45 2a3eA1 TRP 52 HB3 0.12 0.03 0.07 -0.04 3.23 3.41 2a3eA1 TRP 52 HD1 -0.15 0.00 -0.17 -0.04 7.22 6.85 2a3eA1 TRP 52 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.02 2a3eA1 TRP 52 HE3 0.03 -0.01 0.03 -0.04 7.59 7.60 2a3eA1 TRP 52 HZ2 0.32 0.01 -0.05 -0.04 7.44 7.68 2a3eA1 TRP 52 HZ3 0.11 0.01 -0.10 -0.04 7.13 7.11 2a3eA1 TRP 52 HH2 0.35 -0.00 -0.07 -0.04 7.19 7.43 2a3eA1 ALA 53 H -0.68 0.53 -0.32 -0.55 8.40 7.39 2a3eA1 ALA 53 HA -0.37 -0.02 0.39 -0.75 4.34 3.58 2a3eA1 ALA 53 HB3 -0.66 0.00 0.07 -0.04 1.41 0.79 2a3eA1 ILE 54 H -0.22 0.15 -0.37 -0.55 8.25 7.25 2a3eA1 ILE 54 HA -0.04 0.18 0.34 -0.75 4.18 3.90 2a3eA1 ILE 54 HB -0.07 0.01 0.06 -0.04 1.89 1.85 2a3eA1 ILE 54 HG12 -0.53 0.10 0.04 -0.04 1.49 1.06 2a3eA1 ILE 54 HG13 -0.97 0.01 -0.32 -0.04 1.21 -0.11 2a3eA1 ILE 54 HG23 0.08 0.01 0.05 -0.04 0.93 1.03 2a3eA1 ILE 54 HD13 -0.14 -0.02 0.02 -0.04 0.88 0.69 2a3eA1 TYR 55 H -0.06 0.25 -0.52 -0.55 8.29 7.41 2a3eA1 TYR 55 HA 0.09 0.21 0.63 -0.75 4.56 4.74 2a3eA1 TYR 55 HB2 0.05 0.03 0.24 -0.04 3.06 3.34 2a3eA1 TYR 55 HB3 0.06 0.02 0.17 -0.04 2.98 3.19 2a3eA1 TYR 55 HD2 0.15 0.07 0.05 -0.04 7.15 7.39 2a3eA1 TYR 55 HE2 0.22 -0.01 -0.00 -0.04 6.85 7.01 2a3eA1 GLY 56 H 0.14 0.11 0.14 -0.55 8.43 8.28 2a3eA1 GLY 56 HA2 0.14 0.10 0.36 -0.51 4.01 4.10 2a3eA1 GLY 56 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 2a3eA1 ARG 57 H -0.47 0.00 -0.21 -0.55 8.46 7.24 2a3eA1 ARG 57 HA -0.57 0.07 0.43 -0.75 4.34 3.51 2a3eA1 ARG 57 HB2 -0.41 0.06 0.12 -0.04 1.90 1.63 2a3eA1 ARG 57 HB3 -0.34 0.01 0.06 -0.04 1.80 1.49 2a3eA1 ARG 57 HG2 -1.21 0.02 -0.02 -0.04 1.67 0.42 2a3eA1 ARG 57 HG3 -1.90 -0.04 -0.02 -0.04 1.67 -0.33 2a3eA1 ARG 57 HD2 -0.44 -0.01 -0.07 -0.04 3.22 2.65 2a3eA1 ARG 57 HD3 -0.48 -0.06 -0.02 -0.04 3.22 2.62 2a3eA1 ASN 58 H -0.04 0.30 -0.69 -0.55 8.53 7.55 2a3eA1 ASN 58 HA 0.05 0.08 0.17 -0.75 4.76 4.31 2a3eA1 ASN 58 HB2 0.09 0.07 -0.13 -0.04 2.88 2.87 2a3eA1 ASN 58 HB3 0.10 0.08 -0.14 -0.04 2.79 2.79 2a3eA1 ASN 58 HD21 0.08 -0.06 0.03 -0.04 7.03 7.04 2a3eA1 ASN 58 HD22 0.09 0.01 0.03 -0.04 7.74 7.83 2a3eA1 HIS 59 H 0.03 0.54 -0.24 -0.55 8.41 8.20 2a3eA1 HIS 59 HA 0.02 0.13 0.74 -0.75 4.63 4.76 2a3eA1 HIS 59 HB2 -0.09 0.19 -0.11 -0.04 3.26 3.22 2a3eA1 HIS 59 HB3 -0.21 -0.14 -0.05 -0.04 3.20 2.76 2a3eA1 HIS 59 HD2 -0.47 -0.17 -0.19 -0.04 6.97 6.10 2a3eA1 HIS 59 HE1 0.02 0.11 -0.26 -0.04 7.75 7.58 2a3eA1 ASN 60 H -0.15 0.21 0.09 -0.55 8.53 8.13 2a3eA1 ASN 60 HA 0.13 0.19 0.79 -0.75 4.76 5.12 2a3eA1 ASN 60 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 2a3eA1 ASN 60 HB3 -0.04 0.01 0.04 -0.04 2.79 2.76 2a3eA1 ASN 60 HD21 0.10 0.09 -0.24 -0.04 7.03 6.94 2a3eA1 ASN 60 HD22 0.08 0.04 -0.24 -0.04 7.74 7.59 2a3eA1 PRO 61 HA -0.57 0.05 0.33 -0.51 4.44 3.73 2a3eA1 PRO 61 HB2 -0.41 0.06 -0.06 -0.04 2.28 1.83 2a3eA1 PRO 61 HB3 -0.47 0.09 -0.05 -0.04 2.02 1.55 2a3eA1 PRO 61 HG2 -0.43 0.12 0.11 -0.04 2.03 1.79 2a3eA1 PRO 61 HG3 -1.05 0.00 0.01 -0.04 2.03 0.95 2a3eA1 PRO 61 HD2 -0.33 0.14 0.15 -0.04 3.68 3.59 2a3eA1 PRO 61 HD3 -0.13 0.11 0.17 -0.04 3.65 3.76 2a3eA1 GLN 62 H -0.30 0.09 -0.26 -0.55 8.47 7.46 2a3eA1 GLN 62 HA -0.17 0.13 0.33 -0.75 4.36 3.89 2a3eA1 GLN 62 HB2 -0.15 -0.05 -0.05 -0.04 2.15 1.87 2a3eA1 GLN 62 HB3 -0.12 0.05 0.03 -0.04 2.02 1.94 2a3eA1 GLN 62 HG2 -0.19 0.05 -0.00 -0.04 2.40 2.22 2a3eA1 GLN 62 HG3 -0.25 0.06 0.00 -0.04 2.39 2.16 2a3eA1 GLN 62 HE21 -1.26 -0.03 -0.03 -0.04 6.97 5.61 2a3eA1 GLN 62 HE22 -0.31 0.06 -0.01 -0.04 7.69 7.39 2a3eA1 ASP 63 H -0.19 0.37 -0.57 -0.55 8.40 7.46 2a3eA1 ASP 63 HA -0.03 0.10 0.52 -0.75 4.63 4.47 2a3eA1 ASP 63 HB2 -0.30 0.10 0.01 -0.04 2.71 2.47 2a3eA1 ASP 63 HB3 0.09 -0.01 0.05 -0.04 2.70 2.78 2a3eA1 LEU 64 H -0.12 0.55 -0.21 -0.55 8.37 8.05 2a3eA1 LEU 64 HA 0.06 0.02 0.34 -0.75 4.35 4.02 2a3eA1 LEU 64 HB2 -0.09 0.15 0.07 -0.04 1.64 1.74 2a3eA1 LEU 64 HB3 -0.01 -0.03 -0.13 -0.04 1.64 1.43 2a3eA1 LEU 64 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 2a3eA1 LEU 64 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.65 2a3eA1 LEU 64 HD23 0.20 -0.02 -0.12 -0.04 0.89 0.90 2a3eA1 PRO 65 HA -0.00 0.13 0.50 -0.51 4.44 4.56 2a3eA1 PRO 65 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.30 2a3eA1 PRO 65 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2a3eA1 PRO 65 HG2 -0.02 0.04 -0.07 -0.04 2.03 1.94 2a3eA1 PRO 65 HG3 -0.07 -0.04 0.01 -0.04 2.03 1.89 2a3eA1 PRO 65 HD2 0.03 0.03 0.07 -0.04 3.68 3.76 2a3eA1 PRO 65 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 2a3eA1 VAL 66 H -0.02 0.60 -0.22 -0.55 8.24 8.05 2a3eA1 VAL 66 HA 0.01 0.03 0.07 -0.75 4.13 3.48 2a3eA1 VAL 66 HB -0.02 0.09 -0.06 -0.04 2.12 2.09 2a3eA1 VAL 66 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2a3eA1 VAL 66 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2a3eA1 GLU 67 H 0.01 0.05 -0.30 -0.55 8.60 7.83 2a3eA1 GLU 67 HA 0.05 0.16 0.42 -0.75 4.29 4.16 2a3eA1 GLU 67 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.98 2a3eA1 GLU 67 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2a3eA1 GLU 67 HG2 0.00 0.08 -0.00 -0.04 2.34 2.38 2a3eA1 GLU 67 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.23 2a3eA1 ARG 68 H 0.08 0.53 -0.39 -0.55 8.46 8.12 2a3eA1 ARG 68 HA 0.30 0.20 0.84 -0.75 4.34 4.93 2a3eA1 ARG 68 HB2 0.06 0.04 -0.01 -0.04 1.90 1.95 2a3eA1 ARG 68 HB3 0.14 -0.06 0.05 -0.04 1.80 1.89 2a3eA1 ARG 68 HG2 0.05 0.07 -0.22 -0.04 1.67 1.53 2a3eA1 ARG 68 HG3 0.03 -0.07 -0.22 -0.04 1.67 1.37 2a3eA1 ARG 68 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 2a3eA1 ARG 68 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 2a3eA1 LEU 69 H 0.14 0.46 -0.30 -0.55 8.37 8.14 2a3eA1 LEU 69 HA 0.00 0.09 0.88 -0.75 4.35 4.57 2a3eA1 LEU 69 HB2 0.04 0.06 -0.15 -0.04 1.64 1.54 2a3eA1 LEU 69 HB3 0.05 0.00 -0.08 -0.04 1.64 1.57 2a3eA1 LEU 69 HG 0.05 0.08 -0.46 -0.04 1.64 1.26 2a3eA1 LEU 69 HD13 0.04 -0.04 -0.33 -0.04 0.93 0.56 2a3eA1 LEU 69 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.73 2a3eA1 THR 70 H -0.09 0.51 0.42 -0.55 8.28 8.57 2a3eA1 THR 70 HA -0.14 0.36 0.93 -0.75 4.39 4.79 2a3eA1 THR 70 HB -0.26 0.11 0.13 -0.04 4.32 4.26 2a3eA1 THR 70 HG23 -0.45 0.05 0.01 -0.04 1.22 0.79 2a3eA1 HIS 71 H 0.10 0.35 0.34 -0.55 8.41 8.65 2a3eA1 HIS 71 HA 0.04 0.41 1.02 -0.75 4.63 5.34 2a3eA1 HIS 71 HB2 0.08 -0.15 -0.05 -0.04 3.26 3.10 2a3eA1 HIS 71 HB3 0.10 -0.04 -0.17 -0.04 3.20 3.05 2a3eA1 HIS 71 HD2 0.21 -0.07 -0.18 -0.04 6.97 6.88 2a3eA1 HIS 71 HE1 -0.10 0.08 -0.12 -0.04 7.75 7.56 2a3eA1 VAL 72 H 0.10 0.76 0.33 -0.55 8.24 8.87 2a3eA1 VAL 72 HA 0.06 0.21 1.03 -0.75 4.13 4.67 2a3eA1 VAL 72 HB 0.04 0.07 0.11 -0.04 2.12 2.29 2a3eA1 VAL 72 HG13 0.07 -0.04 -0.23 -0.04 0.97 0.72 2a3eA1 VAL 72 HG23 0.02 0.00 -0.19 -0.04 0.95 0.75 2a3eA1 LEU 73 H -0.11 0.66 0.33 -0.55 8.37 8.70 2a3eA1 LEU 73 HA -0.02 0.21 0.84 -0.75 4.35 4.63 2a3eA1 LEU 73 HB2 -0.94 -0.01 -0.05 -0.04 1.64 0.60 2a3eA1 LEU 73 HB3 -0.34 -0.06 -0.20 -0.04 1.64 0.99 2a3eA1 LEU 73 HG -0.07 0.00 -0.30 -0.04 1.64 1.23 2a3eA1 LEU 73 HD13 0.01 0.06 -0.54 -0.04 0.93 0.41 2a3eA1 LEU 73 HD23 -0.19 -0.01 -0.28 -0.04 0.89 0.37 2a3eA1 TYR 74 H 0.11 0.84 0.31 -0.55 8.29 9.00 2a3eA1 TYR 74 HA 0.06 0.18 0.73 -0.75 4.56 4.79 2a3eA1 TYR 74 HB2 0.09 0.10 0.06 -0.04 3.06 3.28 2a3eA1 TYR 74 HB3 -0.06 -0.05 0.24 -0.04 2.98 3.07 2a3eA1 TYR 74 HD2 0.09 -0.02 -0.11 -0.04 7.15 7.07 2a3eA1 TYR 74 HE2 0.11 -0.05 -0.11 -0.04 6.85 6.76 2a3eA1 ALA 75 H -0.39 0.64 0.39 -0.55 8.40 8.50 2a3eA1 ALA 75 HA -0.10 0.22 0.93 -0.75 4.34 4.64 2a3eA1 ALA 75 HB3 -1.05 -0.02 -0.05 -0.04 1.41 0.24 2a3eA1 PHE 76 H 0.31 0.16 0.22 -0.55 8.34 8.47 2a3eA1 PHE 76 HA 0.17 0.28 0.55 -0.75 4.62 4.87 2a3eA1 PHE 76 HB2 0.32 -0.08 0.04 -0.04 3.15 3.39 2a3eA1 PHE 76 HB3 0.29 0.23 0.03 -0.04 3.06 3.57 2a3eA1 PHE 76 HD2 0.29 0.06 -0.21 -0.04 7.28 7.38 2a3eA1 PHE 76 HE2 0.29 -0.01 -0.14 -0.04 7.38 7.48 2a3eA1 PHE 76 HZ -0.17 0.01 -0.08 -0.04 7.32 7.04 2a3eA1 ALA 77 H 0.28 0.55 0.46 -0.55 8.40 9.15 2a3eA1 ALA 77 HA 0.02 0.03 0.85 -0.75 4.34 4.49 2a3eA1 ALA 77 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 2a3eA1 ASN 78 H -0.60 0.60 0.31 -0.55 8.53 8.29 2a3eA1 ASN 78 HA -0.38 0.14 0.89 -0.75 4.76 4.65 2a3eA1 ASN 78 HB2 -1.04 -0.03 -0.02 -0.04 2.88 1.76 2a3eA1 ASN 78 HB3 -1.38 0.02 -0.05 -0.04 2.79 1.34 2a3eA1 ASN 78 HD21 -0.61 0.04 0.02 -0.04 7.03 6.44 2a3eA1 ASN 78 HD22 -0.83 -0.02 -0.02 -0.04 7.74 6.83 2a3eA1 VAL 79 H -0.38 0.22 0.13 -0.55 8.24 7.67 2a3eA1 VAL 79 HA -0.10 0.37 0.89 -0.75 4.13 4.54 2a3eA1 VAL 79 HB -0.43 -0.05 -0.14 -0.04 2.12 1.45 2a3eA1 VAL 79 HG13 -0.00 0.04 -0.38 -0.04 0.97 0.59 2a3eA1 VAL 79 HG23 -0.33 -0.01 -0.33 -0.04 0.95 0.24 2a3eA1 ARG 80 H 0.06 0.70 0.11 -0.55 8.46 8.78 2a3eA1 ARG 80 HA -0.02 0.15 0.64 -0.75 4.34 4.36 2a3eA1 ARG 80 HB2 -0.04 -0.12 0.21 -0.04 1.90 1.91 2a3eA1 ARG 80 HB3 -0.08 -0.09 0.07 -0.04 1.80 1.67 2a3eA1 ARG 80 HG2 -0.17 0.03 -0.09 -0.04 1.67 1.39 2a3eA1 ARG 80 HG3 -0.26 0.02 -0.03 -0.04 1.67 1.37 2a3eA1 ARG 80 HD2 -0.19 -0.01 -0.01 -0.04 3.22 2.98 2a3eA1 ARG 80 HD3 -0.14 0.02 0.03 -0.04 3.22 3.09 2a3eA1 PRO 81 HA -0.10 0.17 0.41 -0.51 4.44 4.40 2a3eA1 PRO 81 HB2 -0.08 0.03 0.00 -0.04 2.28 2.19 2a3eA1 PRO 81 HB3 -0.12 0.07 0.17 -0.04 2.02 2.09 2a3eA1 PRO 81 HG2 -0.07 -0.05 0.08 -0.04 2.03 1.96 2a3eA1 PRO 81 HG3 -0.08 0.07 0.08 -0.04 2.03 2.06 2a3eA1 PRO 81 HD2 -0.07 0.02 0.29 -0.04 3.68 3.88 2a3eA1 PRO 81 HD3 -0.10 0.29 0.32 -0.04 3.65 4.11 2a3eA1 GLU 82 H -0.05 0.05 -0.24 -0.55 8.60 7.80 2a3eA1 GLU 82 HA -0.03 0.21 0.57 -0.75 4.29 4.28 2a3eA1 GLU 82 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.98 2a3eA1 GLU 82 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 2a3eA1 GLU 82 HG2 -0.05 -0.05 -0.02 -0.04 2.34 2.18 2a3eA1 GLU 82 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 2a3eA1 THR 83 H -0.03 0.02 -0.17 -0.55 8.28 7.55 2a3eA1 THR 83 HA -0.01 0.28 0.99 -0.75 4.39 4.90 2a3eA1 THR 83 HB -0.02 0.06 0.06 -0.04 4.32 4.38 2a3eA1 THR 83 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.99 2a3eA1 GLY 84 H -0.01 0.62 0.12 -0.55 8.43 8.61 2a3eA1 GLY 84 HA2 0.09 0.00 0.24 -0.51 4.01 3.83 2a3eA1 GLY 84 HA3 0.10 0.25 0.56 -0.51 4.01 4.41 2a3eA1 GLU 85 H -0.00 -0.08 -0.34 -0.55 8.60 7.64 2a3eA1 GLU 85 HA -0.02 0.17 0.31 -0.75 4.29 3.99 2a3eA1 GLU 85 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.07 2a3eA1 GLU 85 HB3 -0.04 -0.15 0.05 -0.04 1.99 1.81 2a3eA1 GLU 85 HG2 0.06 -0.03 -0.66 -0.04 2.34 1.67 2a3eA1 GLU 85 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 2a3eA1 VAL 86 H -0.12 0.19 0.21 -0.55 8.24 7.97 2a3eA1 VAL 86 HA -0.18 0.27 0.86 -0.75 4.13 4.32 2a3eA1 VAL 86 HB -0.28 -0.03 0.04 -0.04 2.12 1.80 2a3eA1 VAL 86 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.55 2a3eA1 VAL 86 HG23 -1.10 0.03 -0.01 -0.04 0.95 -0.17 2a3eA1 TYR 87 H -0.27 0.56 0.24 -0.55 8.29 8.27 2a3eA1 TYR 87 HA -0.03 0.18 0.75 -0.75 4.56 4.71 2a3eA1 TYR 87 HB2 -0.02 0.02 0.03 -0.04 3.06 3.05 2a3eA1 TYR 87 HB3 -0.06 0.06 -0.27 -0.04 2.98 2.67 2a3eA1 TYR 87 HD2 -0.08 0.15 -0.27 -0.04 7.15 6.91 2a3eA1 TYR 87 HE2 -0.13 -0.01 -0.31 -0.04 6.85 6.36 2a3eA1 MET 88 H 0.13 0.18 0.14 -0.55 8.47 8.37 2a3eA1 MET 88 HA 0.07 0.07 0.57 -0.75 4.52 4.48 2a3eA1 MET 88 HB2 0.13 0.01 0.05 -0.04 2.15 2.31 2a3eA1 MET 88 HB3 0.16 -0.09 -0.02 -0.04 2.03 2.04 2a3eA1 MET 88 HG2 0.11 0.04 0.05 -0.04 2.63 2.78 2a3eA1 MET 88 HG3 0.13 0.05 -0.01 -0.04 2.56 2.68 2a3eA1 MET 88 HE3 0.33 -0.00 -0.06 -0.04 2.10 2.32 2a3eA1 THR 89 H 0.13 0.20 0.22 -0.55 8.28 8.28 2a3eA1 THR 89 HA 0.11 0.25 0.73 -0.75 4.39 4.73 2a3eA1 THR 89 HB 0.16 -0.01 0.14 -0.04 4.32 4.57 2a3eA1 THR 89 HG23 -0.14 0.01 0.01 -0.04 1.22 1.06 2a3eA1 ASP 90 H 0.20 0.12 -0.19 -0.55 8.40 7.98 2a3eA1 ASP 90 HA 0.22 0.20 0.74 -0.75 4.63 5.03 2a3eA1 ASP 90 HB2 0.29 0.15 -0.18 -0.04 2.71 2.93 2a3eA1 ASP 90 HB3 0.29 -0.04 0.13 -0.04 2.70 3.04 2a3eA1 SER 91 H 0.19 0.30 0.03 -0.55 8.46 8.43 2a3eA1 SER 91 HA 0.14 0.05 0.32 -0.75 4.49 4.25 2a3eA1 SER 91 HB2 0.13 0.08 0.04 -0.04 3.95 4.16 2a3eA1 SER 91 HB3 0.14 0.08 0.07 -0.04 3.93 4.18 2a3eA1 TRP 92 H 0.38 0.11 -0.21 -0.55 7.97 7.70 2a3eA1 TRP 92 HA 0.11 0.11 0.41 -0.75 4.62 4.50 2a3eA1 TRP 92 HB2 0.12 0.05 0.08 -0.04 3.23 3.44 2a3eA1 TRP 92 HB3 0.18 -0.03 0.07 -0.04 3.23 3.42 2a3eA1 TRP 92 HD1 0.11 0.04 -0.04 -0.04 7.22 7.29 2a3eA1 TRP 92 HE1 0.13 0.08 -0.07 -0.04 10.20 10.30 2a3eA1 TRP 92 HE3 0.26 -0.06 -0.13 -0.04 7.59 7.61 2a3eA1 TRP 92 HZ2 0.06 0.06 -0.00 -0.04 7.44 7.51 2a3eA1 TRP 92 HZ3 0.01 0.04 -0.08 -0.04 7.13 7.06 2a3eA1 TRP 92 HH2 0.00 0.09 -0.03 -0.04 7.19 7.20 2a3eA1 ALA 93 H 0.42 0.07 -0.10 -0.55 8.40 8.25 2a3eA1 ALA 93 HA -0.20 0.10 0.47 -0.75 4.34 3.96 2a3eA1 ALA 93 HB3 0.22 0.03 0.13 -0.04 1.41 1.75 2a3eA1 ASP 94 H 0.15 0.59 -0.05 -0.55 8.40 8.54 2a3eA1 ASP 94 HA 0.13 0.02 0.48 -0.75 4.63 4.50 2a3eA1 ASP 94 HB2 0.10 -0.02 0.05 -0.04 2.71 2.81 2a3eA1 ASP 94 HB3 0.09 0.05 -0.00 -0.04 2.70 2.80 2a3eA1 ILE 95 H -0.02 0.49 0.03 -0.55 8.25 8.20 2a3eA1 ILE 95 HA -0.19 0.42 0.85 -0.75 4.18 4.50 2a3eA1 ILE 95 HB -0.30 -0.01 0.13 -0.04 1.89 1.67 2a3eA1 ILE 95 HG12 0.02 -0.06 0.07 -0.04 1.49 1.48 2a3eA1 ILE 95 HG13 -0.01 0.07 -0.28 -0.04 1.21 0.95 2a3eA1 ILE 95 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.51 2a3eA1 ILE 95 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 2a3eA1 GLU 96 H -0.17 0.29 0.19 -0.55 8.60 8.37 2a3eA1 GLU 96 HA 0.03 0.28 1.07 -0.75 4.29 4.91 2a3eA1 GLU 96 HB2 -0.00 -0.12 0.14 -0.04 2.09 2.06 2a3eA1 GLU 96 HB3 0.19 0.01 0.02 -0.04 1.99 2.17 2a3eA1 GLU 96 HG2 0.14 0.09 -0.09 -0.04 2.34 2.45 2a3eA1 GLU 96 HG3 0.08 -0.01 -0.24 -0.04 2.34 2.13 2a3eA1 LYS 97 H -0.77 0.49 0.23 -0.55 8.42 7.81 2a3eA1 LYS 97 HA -0.74 0.01 0.38 -0.75 4.32 3.21 2a3eA1 LYS 97 HB2 -2.28 -0.03 0.06 -0.04 1.87 -0.42 2a3eA1 LYS 97 HB3 -0.80 -0.08 0.11 -0.04 1.79 0.99 2a3eA1 LYS 97 HG2 -1.00 0.02 -0.54 -0.04 1.46 -0.09 2a3eA1 LYS 97 HG3 -0.62 0.02 -0.06 -0.04 1.46 0.76 2a3eA1 LYS 97 HD2 -0.72 -0.04 -0.05 -0.04 1.69 0.84 2a3eA1 LYS 97 HD3 -0.76 -0.04 -0.09 -0.04 1.68 0.75 2a3eA1 LYS 97 HE2 -1.06 0.01 -0.14 -0.04 2.99 1.76 2a3eA1 LYS 97 HE3 -0.17 0.03 -0.06 -0.04 2.99 2.75 2a3eA1 HIS 98 H -0.04 0.11 0.19 -0.55 8.41 8.13 2a3eA1 HIS 98 HA -0.44 0.11 0.86 -0.75 4.63 4.41 2a3eA1 HIS 98 HB2 -0.47 -0.08 0.18 -0.04 3.26 2.85 2a3eA1 HIS 98 HB3 -0.75 0.10 -0.01 -0.04 3.20 2.50 2a3eA1 HIS 98 HD2 -1.81 0.15 -0.40 -0.04 6.97 4.86 2a3eA1 HIS 98 HE1 -0.37 -0.03 0.01 -0.04 7.75 7.32 2a3eA1 TYR 99 H -0.06 0.17 0.13 -0.55 8.29 7.98 2a3eA1 TYR 99 HA -0.05 0.14 0.73 -0.75 4.56 4.63 2a3eA1 TYR 99 HB2 -0.14 0.03 -0.02 -0.04 3.06 2.89 2a3eA1 TYR 99 HB3 -0.08 0.08 0.09 -0.04 2.98 3.02 2a3eA1 TYR 99 HD2 -0.13 0.05 -0.05 -0.04 7.15 6.98 2a3eA1 TYR 99 HE2 -0.15 -0.04 -0.24 -0.04 6.85 6.38 2a3eA1 PRO 100 HA 0.03 0.01 0.43 -0.51 4.44 4.41 2a3eA1 PRO 100 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 2a3eA1 PRO 100 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2a3eA1 PRO 100 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 2a3eA1 PRO 100 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 2a3eA1 PRO 100 HD2 0.15 0.10 0.18 -0.04 3.68 4.07 2a3eA1 PRO 100 HD3 0.13 0.13 0.20 -0.04 3.65 4.06 2a3eA1 GLY 101 H -0.01 0.12 0.13 -0.55 8.43 8.13 2a3eA1 GLY 101 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2a3eA1 GLY 101 HA3 -0.03 0.21 0.73 -0.51 4.01 4.42 2a3eA1 ASP 102 H -0.11 0.45 -0.15 -0.55 8.40 8.03 2a3eA1 ASP 102 HA -0.14 0.14 0.81 -0.75 4.63 4.69 2a3eA1 ASP 102 HB2 -0.48 0.06 0.18 -0.04 2.71 2.44 2a3eA1 ASP 102 HB3 -1.23 0.05 -0.01 -0.04 2.70 1.47 2a3eA1 SER 103 H -0.11 0.21 0.13 -0.55 8.46 8.14 2a3eA1 SER 103 HA -0.08 0.03 0.43 -0.75 4.49 4.12 2a3eA1 SER 103 HB2 0.01 0.11 0.09 -0.04 3.95 4.12 2a3eA1 SER 103 HB3 0.02 0.08 0.13 -0.04 3.93 4.13 2a3eA1 TRP 104 H 0.17 0.09 0.22 -0.55 7.97 7.90 2a3eA1 TRP 104 HA -0.05 0.22 0.73 -0.75 4.62 4.76 2a3eA1 TRP 104 HB2 -0.04 -0.05 0.10 -0.04 3.23 3.21 2a3eA1 TRP 104 HB3 -0.08 0.02 0.07 -0.04 3.23 3.20 2a3eA1 TRP 104 HD1 -0.03 -0.04 0.04 -0.04 7.22 7.15 2a3eA1 TRP 104 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.10 2a3eA1 TRP 104 HE3 -0.35 0.01 0.07 -0.04 7.59 7.28 2a3eA1 TRP 104 HZ2 -0.07 0.01 0.02 -0.04 7.44 7.35 2a3eA1 TRP 104 HZ3 -0.40 -0.01 0.02 -0.04 7.13 6.70 2a3eA1 TRP 104 HH2 -0.15 -0.06 0.03 -0.04 7.19 6.98 2a3eA1 SER 105 H 0.15 -0.08 0.02 -0.55 8.46 8.01 2a3eA1 SER 105 HA 0.13 0.29 0.87 -0.75 4.49 5.02 2a3eA1 SER 105 HB2 0.07 0.02 0.07 -0.04 3.95 4.08 2a3eA1 SER 105 HB3 0.10 -0.00 -0.00 -0.04 3.93 3.99 2a3eA1 ASP 106 H 0.09 -0.02 -0.21 -0.55 8.40 7.71 2a3eA1 ASP 106 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 2a3eA1 ASP 106 HB2 0.12 0.01 0.03 -0.04 2.71 2.83 2a3eA1 ASP 106 HB3 0.07 0.14 -0.05 -0.04 2.70 2.82 2a3eA1 THR 107 H 0.05 0.03 0.19 -0.55 8.28 8.00 2a3eA1 THR 107 HA 0.06 0.17 0.60 -0.75 4.39 4.47 2a3eA1 THR 107 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 2a3eA1 THR 107 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 2a3eA1 GLY 108 H 0.04 0.09 0.15 -0.55 8.43 8.16 2a3eA1 GLY 108 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 2a3eA1 GLY 108 HA3 0.02 0.20 0.83 -0.51 4.01 4.55 2a3eA1 ASN 109 H 0.01 0.17 0.15 -0.55 8.53 8.30 2a3eA1 ASN 109 HA 0.06 0.15 0.68 -0.75 4.76 4.90 2a3eA1 ASN 109 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.95 2a3eA1 ASN 109 HB3 -0.03 0.09 0.36 -0.04 2.79 3.17 2a3eA1 ASN 109 HD21 -0.31 -0.08 -0.10 -0.04 7.03 6.50 2a3eA1 ASN 109 HD22 -0.23 0.44 0.03 -0.04 7.74 7.94 2a3eA1 ASN 110 H 0.05 0.33 0.03 -0.55 8.53 8.39 2a3eA1 ASN 110 HA -0.11 -0.06 0.88 -0.75 4.76 4.72 2a3eA1 ASN 110 HB2 -0.09 0.09 -0.06 -0.04 2.88 2.78 2a3eA1 ASN 110 HB3 -0.59 0.06 -0.07 -0.04 2.79 2.16 2a3eA1 ASN 110 HD21 0.05 0.30 -0.43 -0.04 7.03 6.91 2a3eA1 ASN 110 HD22 0.13 0.11 -0.28 -0.04 7.74 7.66 2a3eA1 VAL 111 H -0.52 0.07 0.17 -0.55 8.24 7.41 2a3eA1 VAL 111 HA -0.64 0.18 0.85 -0.75 4.13 3.76 2a3eA1 VAL 111 HB -1.90 -0.04 0.03 -0.04 2.12 0.17 2a3eA1 VAL 111 HG13 -0.51 -0.01 0.06 -0.04 0.97 0.47 2a3eA1 VAL 111 HG23 -0.63 0.03 0.00 -0.04 0.95 0.31 2a3eA1 TYR 112 H -0.31 0.58 0.15 -0.55 8.29 8.15 2a3eA1 TYR 112 HA -0.30 0.13 0.72 -0.75 4.56 4.36 2a3eA1 TYR 112 HB2 -0.41 0.07 -0.13 -0.04 3.06 2.55 2a3eA1 TYR 112 HB3 -0.48 0.05 0.08 -0.04 2.98 2.58 2a3eA1 TYR 112 HD2 -0.31 0.03 -0.04 -0.04 7.15 6.79 2a3eA1 TYR 112 HE2 -0.15 -0.02 -0.05 -0.04 6.85 6.59 2a3eA1 GLY 113 H -0.14 0.67 -0.11 -0.55 8.43 8.30 2a3eA1 GLY 113 HA2 -0.22 0.01 0.27 -0.51 4.01 3.56 2a3eA1 GLY 113 HA3 -0.18 -0.07 -0.06 -0.51 4.01 3.19 2a3eA1 CYS 114 H -0.06 0.64 0.36 -0.55 8.50 8.90 2a3eA1 CYS 114 HA -0.14 -0.01 0.49 -0.75 4.58 4.16 2a3eA1 CYS 114 HB2 0.07 0.01 0.17 -0.04 2.97 3.17 2a3eA1 CYS 114 HB3 -0.09 -0.04 0.00 -0.04 2.97 2.81 2a3eA1 ILE 115 H -0.23 0.61 0.12 -0.55 8.25 8.19 2a3eA1 ILE 115 HA -0.41 -0.01 0.38 -0.75 4.18 3.39 2a3eA1 ILE 115 HB -0.34 0.12 0.16 -0.04 1.89 1.79 2a3eA1 ILE 115 HG12 -0.24 0.11 0.13 -0.04 1.49 1.45 2a3eA1 ILE 115 HG13 -0.26 -0.07 -0.01 -0.04 1.21 0.83 2a3eA1 ILE 115 HG23 -0.46 0.02 -0.07 -0.04 0.93 0.39 2a3eA1 ILE 115 HD13 -0.47 -0.02 -0.03 -0.04 0.88 0.32 2a3eA1 LYS 116 H -0.26 0.54 -0.29 -0.55 8.42 7.86 2a3eA1 LYS 116 HA -0.23 0.07 0.36 -0.75 4.32 3.77 2a3eA1 LYS 116 HB2 -0.30 0.19 -0.04 -0.04 1.87 1.67 2a3eA1 LYS 116 HB3 -0.17 -0.00 -0.08 -0.04 1.79 1.50 2a3eA1 LYS 116 HG2 -0.13 -0.03 -0.35 -0.04 1.46 0.90 2a3eA1 LYS 116 HG3 -0.16 -0.01 -0.01 -0.04 1.46 1.24 2a3eA1 LYS 116 HD2 -0.22 0.13 0.07 -0.04 1.69 1.63 2a3eA1 LYS 116 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 2a3eA1 LYS 116 HE2 -0.06 -0.01 -0.12 -0.04 2.99 2.75 2a3eA1 LYS 116 HE3 -0.08 0.02 -0.08 -0.04 2.99 2.81 2a3eA1 GLN 117 H -0.24 0.32 -0.28 -0.55 8.47 7.72 2a3eA1 GLN 117 HA -0.24 0.06 0.37 -0.75 4.36 3.79 2a3eA1 GLN 117 HB2 -0.39 0.09 0.13 -0.04 2.15 1.93 2a3eA1 GLN 117 HB3 -0.41 -0.11 -0.02 -0.04 2.02 1.44 2a3eA1 GLN 117 HG2 -0.54 0.22 -0.01 -0.04 2.40 2.03 2a3eA1 GLN 117 HG3 -1.19 -0.13 -0.02 -0.04 2.39 1.01 2a3eA1 GLN 117 HE21 -0.25 0.06 -0.03 -0.04 6.97 6.71 2a3eA1 GLN 117 HE22 -0.38 -0.08 -0.01 -0.04 7.69 7.18 2a3eA1 LEU 118 H -0.26 0.56 -0.19 -0.55 8.37 7.93 2a3eA1 LEU 118 HA -0.21 -0.01 0.44 -0.75 4.35 3.81 2a3eA1 LEU 118 HB2 -0.26 0.15 0.12 -0.04 1.64 1.61 2a3eA1 LEU 118 HB3 -0.16 0.01 -0.03 -0.04 1.64 1.41 2a3eA1 LEU 118 HG -0.35 -0.01 -0.00 -0.04 1.64 1.24 2a3eA1 LEU 118 HD13 -0.29 -0.03 -0.13 -0.04 0.93 0.44 2a3eA1 LEU 118 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.53 2a3eA1 TYR 119 H -0.11 0.49 -0.11 -0.55 8.29 8.02 2a3eA1 TYR 119 HA -0.16 0.09 0.43 -0.75 4.56 4.17 2a3eA1 TYR 119 HB2 -0.28 0.07 0.13 -0.04 3.06 2.94 2a3eA1 TYR 119 HB3 -0.22 0.05 0.15 -0.04 2.98 2.93 2a3eA1 TYR 119 HD2 -0.17 0.03 -0.09 -0.04 7.15 6.88 2a3eA1 TYR 119 HE2 0.05 0.11 -0.16 -0.04 6.85 6.80 2a3eA1 LEU 120 H -0.08 0.48 -0.23 -0.55 8.37 8.00 2a3eA1 LEU 120 HA -0.14 0.08 0.42 -0.75 4.35 3.95 2a3eA1 LEU 120 HB2 -0.13 0.08 0.13 -0.04 1.64 1.67 2a3eA1 LEU 120 HB3 -0.10 -0.08 -0.00 -0.04 1.64 1.42 2a3eA1 LEU 120 HG -0.00 0.11 0.02 -0.04 1.64 1.72 2a3eA1 LEU 120 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 2a3eA1 LEU 120 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 2a3eA1 LEU 121 H -0.17 0.37 -0.31 -0.55 8.37 7.72 2a3eA1 LEU 121 HA -0.12 -0.02 0.45 -0.75 4.35 3.90 2a3eA1 LEU 121 HB2 -0.14 0.18 0.10 -0.04 1.64 1.74 2a3eA1 LEU 121 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.40 2a3eA1 LEU 121 HG -0.18 0.24 0.03 -0.04 1.64 1.69 2a3eA1 LEU 121 HD13 -0.18 -0.05 -0.16 -0.04 0.93 0.50 2a3eA1 LEU 121 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 2a3eA1 LYS 122 H -0.21 0.43 -0.26 -0.55 8.42 7.83 2a3eA1 LYS 122 HA -0.11 0.13 0.42 -0.75 4.32 4.01 2a3eA1 LYS 122 HB2 -0.36 0.19 0.19 -0.04 1.87 1.84 2a3eA1 LYS 122 HB3 -0.16 -0.02 0.02 -0.04 1.79 1.59 2a3eA1 LYS 122 HG2 -0.06 0.16 0.04 -0.04 1.46 1.56 2a3eA1 LYS 122 HG3 -0.12 0.06 0.03 -0.04 1.46 1.40 2a3eA1 LYS 122 HD2 0.02 -0.25 0.08 -0.04 1.69 1.50 2a3eA1 LYS 122 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 2a3eA1 LYS 122 HE2 -0.03 0.03 0.09 -0.04 2.99 3.04 2a3eA1 LYS 122 HE3 0.03 -0.07 0.07 -0.04 2.99 2.97 2a3eA1 LYS 123 H -0.26 0.32 -0.39 -0.55 8.42 7.54 2a3eA1 LYS 123 HA -0.14 0.06 0.42 -0.75 4.32 3.91 2a3eA1 LYS 123 HB2 -0.14 0.10 0.09 -0.04 1.87 1.88 2a3eA1 LYS 123 HB3 -0.10 -0.09 0.05 -0.04 1.79 1.61 2a3eA1 LYS 123 HG2 -0.29 -0.04 -0.02 -0.04 1.46 1.07 2a3eA1 LYS 123 HG3 -0.48 0.17 0.04 -0.04 1.46 1.15 2a3eA1 LYS 123 HD2 0.01 0.07 -0.01 -0.04 1.69 1.72 2a3eA1 LYS 123 HD3 -0.05 -0.09 0.03 -0.04 1.68 1.52 2a3eA1 LYS 123 HE2 -0.02 -0.10 0.02 -0.04 2.99 2.85 2a3eA1 LYS 123 HE3 0.06 -0.02 0.03 -0.04 2.99 3.03 2a3eA1 GLN 124 H -0.11 0.28 -0.32 -0.55 8.47 7.77 2a3eA1 GLN 124 HA -0.06 0.06 0.59 -0.75 4.36 4.20 2a3eA1 GLN 124 HB2 -0.07 0.09 0.09 -0.04 2.15 2.21 2a3eA1 GLN 124 HB3 -0.05 -0.11 0.06 -0.04 2.02 1.88 2a3eA1 GLN 124 HG2 -0.09 0.26 0.05 -0.04 2.40 2.58 2a3eA1 GLN 124 HG3 -0.07 -0.09 -0.00 -0.04 2.39 2.19 2a3eA1 GLN 124 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.80 2a3eA1 GLN 124 HE22 -0.06 0.04 -0.04 -0.04 7.69 7.60 2a3eA1 ASN 125 H -0.07 0.51 -0.25 -0.55 8.53 8.17 2a3eA1 ASN 125 HA -0.02 0.08 0.75 -0.75 4.76 4.82 2a3eA1 ASN 125 HB2 -0.02 -0.04 -0.11 -0.04 2.88 2.66 2a3eA1 ASN 125 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 2a3eA1 ASN 125 HD21 0.06 0.11 -0.05 -0.04 7.03 7.12 2a3eA1 ASN 125 HD22 0.02 0.15 -0.06 -0.04 7.74 7.81 2a3eA1 ARG 126 H -0.02 0.15 -0.00 -0.55 8.46 8.03 2a3eA1 ARG 126 HA -0.04 0.28 0.43 -0.75 4.34 4.26 2a3eA1 ARG 126 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2a3eA1 ARG 126 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.83 2a3eA1 ARG 126 HG2 -0.03 0.01 0.00 -0.04 1.67 1.62 2a3eA1 ARG 126 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2a3eA1 ARG 126 HD2 -0.06 0.27 -0.06 -0.04 3.22 3.34 2a3eA1 ARG 126 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2a3eA1 ASN 127 H -0.01 -0.00 -0.44 -0.55 8.53 7.54 2a3eA1 ASN 127 HA -0.02 0.29 0.81 -0.75 4.76 5.09 2a3eA1 ASN 127 HB2 0.02 -0.10 -0.01 -0.04 2.88 2.75 2a3eA1 ASN 127 HB3 0.04 0.03 0.01 -0.04 2.79 2.83 2a3eA1 ASN 127 HD21 0.07 0.43 0.14 -0.04 7.03 7.63 2a3eA1 ASN 127 HD22 0.13 -0.04 0.02 -0.04 7.74 7.81 2a3eA1 LEU 128 H -0.03 0.45 -0.28 -0.55 8.37 7.96 2a3eA1 LEU 128 HA -0.08 0.19 0.63 -0.75 4.35 4.33 2a3eA1 LEU 128 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2a3eA1 LEU 128 HB3 -0.05 0.15 0.12 -0.04 1.64 1.83 2a3eA1 LEU 128 HG -0.03 0.01 -0.47 -0.04 1.64 1.10 2a3eA1 LEU 128 HD13 -0.01 -0.01 -0.33 -0.04 0.93 0.54 2a3eA1 LEU 128 HD23 -0.06 -0.04 -0.21 -0.04 0.89 0.54 2a3eA1 LYS 129 H -0.17 0.73 0.31 -0.55 8.42 8.73 2a3eA1 LYS 129 HA 0.04 0.14 0.82 -0.75 4.32 4.57 2a3eA1 LYS 129 HB2 -0.19 0.09 0.14 -0.04 1.87 1.87 2a3eA1 LYS 129 HB3 0.15 -0.15 -0.08 -0.04 1.79 1.67 2a3eA1 LYS 129 HG2 0.09 -0.02 -0.06 -0.04 1.46 1.43 2a3eA1 LYS 129 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.42 2a3eA1 LYS 129 HD2 -0.01 0.16 -0.35 -0.04 1.69 1.45 2a3eA1 LYS 129 HD3 -0.07 -0.10 -0.54 -0.04 1.68 0.93 2a3eA1 LYS 129 HE2 -0.59 0.02 0.05 -0.04 2.99 2.42 2a3eA1 LYS 129 HE3 -0.07 -0.12 -0.08 -0.04 2.99 2.67 2a3eA1 VAL 130 H 0.13 0.25 0.19 -0.55 8.24 8.26 2a3eA1 VAL 130 HA 0.11 0.25 1.06 -0.75 4.13 4.80 2a3eA1 VAL 130 HB 0.13 0.09 0.13 -0.04 2.12 2.43 2a3eA1 VAL 130 HG13 0.19 -0.03 -0.12 -0.04 0.97 0.98 2a3eA1 VAL 130 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 2a3eA1 LEU 131 H 0.09 0.57 0.29 -0.55 8.37 8.78 2a3eA1 LEU 131 HA 0.03 0.20 0.94 -0.75 4.35 4.77 2a3eA1 LEU 131 HB2 0.03 -0.06 -0.17 -0.04 1.64 1.39 2a3eA1 LEU 131 HB3 -0.02 -0.00 -0.35 -0.04 1.64 1.22 2a3eA1 LEU 131 HG 0.10 -0.02 -0.47 -0.04 1.64 1.22 2a3eA1 LEU 131 HD13 0.25 -0.02 -0.49 -0.04 0.93 0.63 2a3eA1 LEU 131 HD23 -0.01 0.00 -0.44 -0.04 0.89 0.40 2a3eA1 LEU 132 H -0.40 0.54 0.35 -0.55 8.37 8.31 2a3eA1 LEU 132 HA -0.44 0.12 0.90 -0.75 4.35 4.19 2a3eA1 LEU 132 HB2 -1.61 0.03 0.05 -0.04 1.64 0.08 2a3eA1 LEU 132 HB3 -0.42 0.04 0.18 -0.04 1.64 1.40 2a3eA1 LEU 132 HG -0.07 -0.02 -0.36 -0.04 1.64 1.16 2a3eA1 LEU 132 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2a3eA1 LEU 132 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2a3eA1 SER 133 H 0.08 0.84 0.28 -0.55 8.46 9.11 2a3eA1 SER 133 HA 0.21 0.24 0.91 -0.75 4.49 5.10 2a3eA1 SER 133 HB2 0.32 -0.04 -0.26 -0.04 3.95 3.93 2a3eA1 SER 133 HB3 0.36 -0.07 -0.15 -0.04 3.93 4.03 2a3eA1 ILE 134 H 0.28 0.82 0.35 -0.55 8.25 9.14 2a3eA1 ILE 134 HA 0.22 0.06 0.96 -0.75 4.18 4.67 2a3eA1 ILE 134 HB 0.35 -0.01 0.15 -0.04 1.89 2.34 2a3eA1 ILE 134 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.24 2a3eA1 ILE 134 HG13 0.08 -0.02 -0.30 -0.04 1.21 0.92 2a3eA1 ILE 134 HG23 0.05 0.00 -0.27 -0.04 0.93 0.67 2a3eA1 ILE 134 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.71 2a3eA1 GLY 135 H 0.14 0.61 0.26 -0.55 8.43 8.89 2a3eA1 GLY 135 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.72 2a3eA1 GLY 135 HA3 0.31 0.26 1.04 -0.51 4.01 5.11 2a3eA1 GLY 136 H -0.20 0.64 0.25 -0.55 8.43 8.58 2a3eA1 GLY 136 HA2 -0.57 0.03 0.32 -0.51 4.01 3.28 2a3eA1 GLY 136 HA3 -1.54 0.12 0.75 -0.51 4.01 2.82 2a3eA1 TRP 137 H -0.03 0.14 0.12 -0.55 7.97 7.65 2a3eA1 TRP 137 HA -0.21 0.14 0.35 -0.75 4.62 4.16 2a3eA1 TRP 137 HB2 -0.19 0.02 0.11 -0.04 3.23 3.13 2a3eA1 TRP 137 HB3 -0.18 -0.07 0.13 -0.04 3.23 3.08 2a3eA1 TRP 137 HD1 -0.11 -0.04 -0.14 -0.04 7.22 6.89 2a3eA1 TRP 137 HE1 -0.05 0.01 -0.05 -0.04 10.20 10.07 2a3eA1 TRP 137 HE3 -0.22 -0.06 0.00 -0.04 7.59 7.27 2a3eA1 TRP 137 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2a3eA1 TRP 137 HZ3 0.02 -0.01 -0.08 -0.04 7.13 7.02 2a3eA1 TRP 137 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2a3eA1 THR 138 H -0.13 0.04 -0.07 -0.55 8.28 7.58 2a3eA1 THR 138 HA -0.27 0.17 0.44 -0.75 4.39 3.97 2a3eA1 THR 138 HB -0.11 0.06 0.07 -0.04 4.32 4.29 2a3eA1 THR 138 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2a3eA1 TYR 139 H -0.30 0.14 -0.44 -0.55 8.29 7.13 2a3eA1 TYR 139 HA -0.21 0.20 0.78 -0.75 4.56 4.57 2a3eA1 TYR 139 HB2 -0.28 0.14 -0.04 -0.04 3.06 2.83 2a3eA1 TYR 139 HB3 -0.29 -0.10 0.15 -0.04 2.98 2.70 2a3eA1 TYR 139 HD2 -0.12 0.15 -0.17 -0.04 7.15 6.98 2a3eA1 TYR 139 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 2a3eA1 SER 140 H -0.24 0.35 -0.30 -0.55 8.46 7.73 2a3eA1 SER 140 HA 0.01 -0.04 0.32 -0.75 4.49 4.02 2a3eA1 SER 140 HB2 -0.36 0.28 0.18 -0.04 3.95 4.00 2a3eA1 SER 140 HB3 -0.09 -0.01 -0.08 -0.04 3.93 3.72 2a3eA1 PRO 141 HA -0.14 0.04 0.43 -0.51 4.44 4.26 2a3eA1 PRO 141 HB2 -0.14 0.04 -0.03 -0.04 2.28 2.10 2a3eA1 PRO 141 HB3 -0.12 0.00 0.09 -0.04 2.02 1.95 2a3eA1 PRO 141 HG2 -0.19 0.06 0.03 -0.04 2.03 1.89 2a3eA1 PRO 141 HG3 -0.25 0.02 0.03 -0.04 2.03 1.79 2a3eA1 PRO 141 HD2 -0.20 0.19 -0.34 -0.04 3.68 3.29 2a3eA1 PRO 141 HD3 -0.37 0.20 -0.05 -0.04 3.65 3.39 2a3eA1 ASN 142 H -0.28 0.50 -0.42 -0.55 8.53 7.78 2a3eA1 ASN 142 HA -0.20 0.10 0.61 -0.75 4.76 4.52 2a3eA1 ASN 142 HB2 -0.43 0.05 0.09 -0.04 2.88 2.55 2a3eA1 ASN 142 HB3 -0.26 -0.01 0.03 -0.04 2.79 2.51 2a3eA1 ASN 142 HD21 -0.17 -0.07 0.08 -0.04 7.03 6.84 2a3eA1 ASN 142 HD22 -0.28 -0.10 0.17 -0.04 7.74 7.49 2a3eA1 PHE 143 H -0.45 0.45 -0.22 -0.55 8.34 7.56 2a3eA1 PHE 143 HA -0.61 0.07 0.34 -0.75 4.62 3.67 2a3eA1 PHE 143 HB2 -1.95 0.11 0.07 -0.04 3.15 1.33 2a3eA1 PHE 143 HB3 -3.29 -0.00 -0.15 -0.04 3.06 -0.43 2a3eA1 PHE 143 HD2 -0.65 0.05 -0.01 -0.04 7.28 6.63 2a3eA1 PHE 143 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.30 2a3eA1 PHE 143 HZ 0.03 0.16 -0.36 -0.04 7.32 7.11 2a3eA1 ALA 144 H -0.35 0.19 -0.11 -0.55 8.40 7.59 2a3eA1 ALA 144 HA 0.05 -0.00 0.27 -0.75 4.34 3.91 2a3eA1 ALA 144 HB3 0.10 0.01 0.04 -0.04 1.41 1.53 2a3eA1 PRO 145 HA -0.03 0.02 0.45 -0.51 4.44 4.37 2a3eA1 PRO 145 HB2 -0.06 0.17 -0.02 -0.04 2.28 2.33 2a3eA1 PRO 145 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.95 2a3eA1 PRO 145 HG2 -0.14 0.14 0.04 -0.04 2.03 2.04 2a3eA1 PRO 145 HG3 -0.09 0.03 0.06 -0.04 2.03 1.99 2a3eA1 PRO 145 HD2 -0.15 0.03 -0.22 -0.04 3.68 3.29 2a3eA1 PRO 145 HD3 -0.06 0.07 0.05 -0.04 3.65 3.66 2a3eA1 ALA 146 H -0.16 0.36 -0.21 -0.55 8.40 7.85 2a3eA1 ALA 146 HA -0.04 0.08 0.35 -0.75 4.34 3.98 2a3eA1 ALA 146 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.26 2a3eA1 ALA 147 H -0.16 0.72 -0.14 -0.55 8.40 8.28 2a3eA1 ALA 147 HA -0.03 0.07 0.52 -0.75 4.34 4.15 2a3eA1 ALA 147 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 2a3eA1 SER 148 H -0.01 0.40 -0.46 -0.55 8.46 7.84 2a3eA1 SER 148 HA 0.05 0.02 0.41 -0.75 4.49 4.21 2a3eA1 SER 148 HB2 0.03 -0.12 0.09 -0.04 3.95 3.91 2a3eA1 SER 148 HB3 0.02 0.11 0.10 -0.04 3.93 4.13 2a3eA1 THR 149 H 0.02 0.27 -0.29 -0.55 8.28 7.73 2a3eA1 THR 149 HA 0.02 0.26 1.06 -0.75 4.39 4.98 2a3eA1 THR 149 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 2a3eA1 THR 149 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 2a3eA1 ASP 150 H 0.02 0.20 0.16 -0.55 8.40 8.24 2a3eA1 ASP 150 HA 0.03 0.14 0.37 -0.75 4.63 4.42 2a3eA1 ASP 150 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2a3eA1 ASP 150 HB3 0.02 -0.05 0.12 -0.04 2.70 2.76 2a3eA1 ALA 151 H 0.02 0.08 -0.10 -0.55 8.40 7.86 2a3eA1 ALA 151 HA 0.03 0.09 0.44 -0.75 4.34 4.14 2a3eA1 ALA 151 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2a3eA1 GLY 152 H 0.02 0.01 -0.30 -0.55 8.43 7.62 2a3eA1 GLY 152 HA2 0.04 0.20 0.35 -0.51 4.01 4.09 2a3eA1 GLY 152 HA3 0.03 0.23 0.26 -0.51 4.01 4.02 2a3eA1 ARG 153 H 0.04 0.64 -0.05 -0.55 8.46 8.54 2a3eA1 ARG 153 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2a3eA1 ARG 153 HB2 0.04 0.04 0.12 -0.04 1.90 2.06 2a3eA1 ARG 153 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.76 2a3eA1 ARG 153 HG2 0.00 -0.10 0.06 -0.04 1.67 1.59 2a3eA1 ARG 153 HG3 0.03 0.15 -0.04 -0.04 1.67 1.77 2a3eA1 ARG 153 HD2 0.05 -0.07 -0.36 -0.04 3.22 2.79 2a3eA1 ARG 153 HD3 0.06 0.14 0.02 -0.04 3.22 3.40 2a3eA1 LYS 154 H 0.06 0.50 -0.19 -0.55 8.42 8.24 2a3eA1 LYS 154 HA 0.08 0.05 0.52 -0.75 4.32 4.22 2a3eA1 LYS 154 HB2 0.05 0.06 0.15 -0.04 1.87 2.09 2a3eA1 LYS 154 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 2a3eA1 LYS 154 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 2a3eA1 LYS 154 HG3 0.05 0.12 0.09 -0.04 1.46 1.67 2a3eA1 LYS 154 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2a3eA1 LYS 154 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 2a3eA1 LYS 154 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2a3eA1 LYS 154 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 2a3eA1 ASN 155 H 0.07 0.58 -0.12 -0.55 8.53 8.52 2a3eA1 ASN 155 HA 0.05 -0.02 0.54 -0.75 4.76 4.57 2a3eA1 ASN 155 HB2 0.04 0.04 0.16 -0.04 2.88 3.07 2a3eA1 ASN 155 HB3 0.06 0.27 0.17 -0.04 2.79 3.24 2a3eA1 ASN 155 HD21 -0.00 -0.14 -0.09 -0.04 7.03 6.75 2a3eA1 ASN 155 HD22 0.02 0.42 -0.21 -0.04 7.74 7.93 2a3eA1 PHE 156 H 0.22 0.61 -0.15 -0.55 8.34 8.46 2a3eA1 PHE 156 HA 0.01 0.19 0.54 -0.75 4.62 4.60 2a3eA1 PHE 156 HB2 0.01 0.09 0.14 -0.04 3.15 3.35 2a3eA1 PHE 156 HB3 0.04 0.13 0.18 -0.04 3.06 3.38 2a3eA1 PHE 156 HD2 0.02 0.04 -0.24 -0.04 7.28 7.06 2a3eA1 PHE 156 HE2 0.05 -0.04 -0.16 -0.04 7.38 7.20 2a3eA1 PHE 156 HZ 0.26 -0.06 -0.12 -0.04 7.32 7.36 2a3eA1 ALA 157 H 0.27 0.50 -0.14 -0.55 8.40 8.49 2a3eA1 ALA 157 HA 0.22 -0.02 0.34 -0.75 4.34 4.12 2a3eA1 ALA 157 HB3 0.13 0.04 -0.04 -0.04 1.41 1.50 2a3eA1 LYS 158 H 0.07 0.61 -0.16 -0.55 8.42 8.39 2a3eA1 LYS 158 HA 0.03 0.04 0.45 -0.75 4.32 4.08 2a3eA1 LYS 158 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 2a3eA1 LYS 158 HB3 0.03 0.02 0.18 -0.04 1.79 1.98 2a3eA1 LYS 158 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.21 2a3eA1 LYS 158 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2a3eA1 LYS 158 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 2a3eA1 LYS 158 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2a3eA1 LYS 158 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2a3eA1 LYS 158 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2a3eA1 THR 159 H -0.01 0.73 -0.03 -0.55 8.28 8.43 2a3eA1 THR 159 HA -0.03 0.03 0.54 -0.75 4.39 4.18 2a3eA1 THR 159 HB -0.04 0.07 0.17 -0.04 4.32 4.48 2a3eA1 THR 159 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 2a3eA1 ALA 160 H -0.10 0.68 -0.09 -0.55 8.40 8.34 2a3eA1 ALA 160 HA -0.11 -0.03 0.46 -0.75 4.34 3.91 2a3eA1 ALA 160 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 2a3eA1 VAL 161 H -0.04 0.56 -0.15 -0.55 8.24 8.06 2a3eA1 VAL 161 HA -0.13 0.02 0.47 -0.75 4.13 3.74 2a3eA1 VAL 161 HB -0.03 0.12 0.12 -0.04 2.12 2.29 2a3eA1 VAL 161 HG13 -0.17 0.00 -0.09 -0.04 0.97 0.67 2a3eA1 VAL 161 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2a3eA1 LYS 162 H -0.06 0.39 -0.30 -0.55 8.42 7.89 2a3eA1 LYS 162 HA -0.09 0.06 0.44 -0.75 4.32 3.97 2a3eA1 LYS 162 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 2a3eA1 LYS 162 HB3 -0.03 0.12 0.20 -0.04 1.79 2.03 2a3eA1 LYS 162 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 2a3eA1 LYS 162 HG3 -0.04 -0.05 -0.20 -0.04 1.46 1.13 2a3eA1 LYS 162 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.63 2a3eA1 LYS 162 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 2a3eA1 LYS 162 HE2 -0.04 0.05 0.01 -0.04 2.99 2.96 2a3eA1 LYS 162 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2a3eA1 LEU 163 H -0.04 0.45 -0.23 -0.55 8.37 8.01 2a3eA1 LEU 163 HA 0.02 -0.02 0.44 -0.75 4.35 4.03 2a3eA1 LEU 163 HB2 0.03 0.26 0.17 -0.04 1.64 2.05 2a3eA1 LEU 163 HB3 0.14 -0.11 -0.00 -0.04 1.64 1.64 2a3eA1 LEU 163 HG -0.00 0.30 0.12 -0.04 1.64 2.02 2a3eA1 LEU 163 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 2a3eA1 LEU 163 HD23 0.07 -0.04 0.02 -0.04 0.89 0.89 2a3eA1 LEU 164 H -0.04 0.45 -0.20 -0.55 8.37 8.04 2a3eA1 LEU 164 HA 0.21 -0.10 0.38 -0.75 4.35 4.09 2a3eA1 LEU 164 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.61 2a3eA1 LEU 164 HB3 -0.23 0.13 0.16 -0.04 1.64 1.66 2a3eA1 LEU 164 HG -0.03 -0.01 -0.02 -0.04 1.64 1.53 2a3eA1 LEU 164 HD13 -0.14 -0.00 -0.22 -0.04 0.93 0.53 2a3eA1 LEU 164 HD23 -0.75 0.02 -0.25 -0.04 0.89 -0.13 2a3eA1 GLN 165 H -0.27 0.57 -0.15 -0.55 8.47 8.07 2a3eA1 GLN 165 HA -0.03 0.10 0.36 -0.75 4.36 4.03 2a3eA1 GLN 165 HB2 -0.04 -0.06 0.01 -0.04 2.15 2.01 2a3eA1 GLN 165 HB3 -0.71 0.07 0.08 -0.04 2.02 1.43 2a3eA1 GLN 165 HG2 -0.12 0.14 0.16 -0.04 2.40 2.54 2a3eA1 GLN 165 HG3 -0.04 -0.03 -0.33 -0.04 2.39 1.94 2a3eA1 GLN 165 HE21 0.10 -0.04 -0.04 -0.04 6.97 6.94 2a3eA1 GLN 165 HE22 -0.19 0.08 -0.07 -0.04 7.69 7.46 2a3eA1 ASP 166 H -0.09 0.37 -0.34 -0.55 8.40 7.79 2a3eA1 ASP 166 HA -0.06 0.01 0.83 -0.75 4.63 4.66 2a3eA1 ASP 166 HB2 -0.02 0.12 0.20 -0.04 2.71 2.96 2a3eA1 ASP 166 HB3 0.04 -0.10 -0.01 -0.04 2.70 2.60 2a3eA1 LEU 167 H -0.18 0.70 0.08 -0.55 8.37 8.42 2a3eA1 LEU 167 HA -0.33 0.09 0.67 -0.75 4.35 4.03 2a3eA1 LEU 167 HB2 -0.54 0.06 0.02 -0.04 1.64 1.14 2a3eA1 LEU 167 HB3 -0.63 -0.07 0.09 -0.04 1.64 0.99 2a3eA1 LEU 167 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2a3eA1 LEU 167 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.95 2a3eA1 LEU 167 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 2a3eA1 GLY 168 H -0.64 0.30 -0.26 -0.55 8.43 7.28 2a3eA1 GLY 168 HA2 -2.40 0.09 0.20 -0.51 4.01 1.38 2a3eA1 GLY 168 HA3 -0.76 0.06 0.43 -0.51 4.01 3.22 2a3eA1 PHE 169 H -0.31 0.14 0.09 -0.55 8.34 7.71 2a3eA1 PHE 169 HA -0.03 0.23 0.74 -0.75 4.62 4.81 2a3eA1 PHE 169 HB2 -0.08 -0.07 0.13 -0.04 3.15 3.09 2a3eA1 PHE 169 HB3 0.00 -0.05 0.30 -0.04 3.06 3.27 2a3eA1 PHE 169 HD2 -0.07 0.07 -0.28 -0.04 7.28 6.95 2a3eA1 PHE 169 HE2 -0.14 -0.05 -0.16 -0.04 7.38 6.98 2a3eA1 PHE 169 HZ -0.24 -0.10 -0.10 -0.04 7.32 6.84 2a3eA1 ASP 170 H 0.31 0.79 0.42 -0.55 8.40 9.36 2a3eA1 ASP 170 HA 0.58 0.22 0.83 -0.75 4.63 5.50 2a3eA1 ASP 170 HB2 0.22 -0.10 0.03 -0.04 2.71 2.83 2a3eA1 ASP 170 HB3 0.23 0.06 0.17 -0.04 2.70 3.12 2a3eA1 GLY 171 H 0.20 0.18 0.10 -0.55 8.43 8.36 2a3eA1 GLY 171 HA2 0.12 0.13 0.35 -0.51 4.01 4.09 2a3eA1 GLY 171 HA3 0.11 0.05 0.50 -0.51 4.01 4.16 2a3eA1 LEU 172 H 0.01 0.76 0.29 -0.55 8.37 8.88 2a3eA1 LEU 172 HA -0.05 0.13 1.02 -0.75 4.35 4.69 2a3eA1 LEU 172 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2a3eA1 LEU 172 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 2a3eA1 LEU 172 HG -0.01 -0.04 -0.38 -0.04 1.64 1.18 2a3eA1 LEU 172 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 2a3eA1 LEU 172 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2a3eA1 ASP 173 H 0.05 0.74 0.34 -0.55 8.40 8.98 2a3eA1 ASP 173 HA 0.01 0.24 0.76 -0.75 4.63 4.89 2a3eA1 ASP 173 HB2 0.03 0.03 -0.28 -0.04 2.71 2.45 2a3eA1 ASP 173 HB3 0.16 -0.09 -0.09 -0.04 2.70 2.65 2a3eA1 ILE 174 H 0.11 0.66 0.34 -0.55 8.25 8.81 2a3eA1 ILE 174 HA 0.29 0.18 1.10 -0.75 4.18 5.00 2a3eA1 ILE 174 HB 0.29 0.02 0.17 -0.04 1.89 2.33 2a3eA1 ILE 174 HG12 0.18 0.13 -0.07 -0.04 1.49 1.69 2a3eA1 ILE 174 HG13 0.31 0.02 -0.07 -0.04 1.21 1.42 2a3eA1 ILE 174 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.89 2a3eA1 ILE 174 HD13 0.39 0.01 -0.33 -0.04 0.88 0.91 2a3eA1 ASP 175 H 0.27 0.84 0.23 -0.55 8.40 9.19 2a3eA1 ASP 175 HA 0.12 0.24 0.88 -0.75 4.63 5.11 2a3eA1 ASP 175 HB2 0.29 0.02 -0.19 -0.04 2.71 2.78 2a3eA1 ASP 175 HB3 0.15 -0.02 0.00 -0.04 2.70 2.79 2a3eA1 TRP 176 H -0.03 0.34 -0.00 -0.55 7.97 7.73 2a3eA1 TRP 176 HA -0.58 0.07 0.73 -0.75 4.62 4.09 2a3eA1 TRP 176 HB2 -1.98 0.01 -0.05 -0.04 3.23 1.17 2a3eA1 TRP 176 HB3 -0.96 0.06 0.12 -0.04 3.23 2.41 2a3eA1 TRP 176 HD1 -0.29 0.02 -0.56 -0.04 7.22 6.35 2a3eA1 TRP 176 HE1 -0.12 0.06 -0.40 -0.04 10.20 9.70 2a3eA1 TRP 176 HE3 -1.84 0.04 -0.08 -0.04 7.59 5.67 2a3eA1 TRP 176 HZ2 -0.10 -0.09 -0.11 -0.04 7.44 7.10 2a3eA1 TRP 176 HZ3 -0.33 0.06 -0.15 -0.04 7.13 6.67 2a3eA1 TRP 176 HH2 -0.12 0.05 -0.13 -0.04 7.19 6.95 2a3eA1 GLU 177 H 0.01 0.20 0.02 -0.55 8.60 8.28 2a3eA1 GLU 177 HA -0.92 0.19 0.89 -0.75 4.29 3.71 2a3eA1 GLU 177 HB2 -0.23 -0.01 0.06 -0.04 2.09 1.87 2a3eA1 GLU 177 HB3 -0.85 0.03 -0.01 -0.04 1.99 1.12 2a3eA1 GLU 177 HG2 -0.55 0.11 -0.25 -0.04 2.34 1.61 2a3eA1 GLU 177 HG3 -0.19 -0.09 -0.56 -0.04 2.34 1.46 2a3eA1 TYR 178 H 0.18 0.27 0.06 -0.55 8.29 8.25 2a3eA1 TYR 178 HA -0.09 0.30 0.04 -0.75 4.56 4.05 2a3eA1 TYR 178 HB2 -0.00 0.03 -0.12 -0.04 3.06 2.93 2a3eA1 TYR 178 HB3 -0.09 0.15 0.03 -0.04 2.98 3.03 2a3eA1 TYR 178 HD2 0.09 0.11 -0.06 -0.04 7.15 7.25 2a3eA1 TYR 178 HE2 0.15 0.02 -0.10 -0.04 6.85 6.88 2a3eA1 PRO 179 HA -0.39 -0.06 0.36 -0.51 4.44 3.84 2a3eA1 PRO 179 HB2 -0.32 0.08 -0.03 -0.04 2.28 1.97 2a3eA1 PRO 179 HB3 -0.57 -0.05 -0.21 -0.04 2.02 1.16 2a3eA1 PRO 179 HG2 -0.51 0.07 -0.00 -0.04 2.03 1.55 2a3eA1 PRO 179 HG3 -2.40 0.02 -0.05 -0.04 2.03 -0.44 2a3eA1 PRO 179 HD2 -0.24 0.14 0.14 -0.04 3.68 3.69 2a3eA1 PRO 179 HD3 -0.94 0.23 0.07 -0.04 3.65 2.97 2a3eA1 GLU 180 H 0.04 0.01 0.22 -0.55 8.60 8.34 2a3eA1 GLU 180 HA 0.02 0.24 0.74 -0.75 4.29 4.53 2a3eA1 GLU 180 HB2 0.06 -0.08 0.06 -0.04 2.09 2.09 2a3eA1 GLU 180 HB3 0.05 0.02 0.11 -0.04 1.99 2.12 2a3eA1 GLU 180 HG2 0.10 0.06 0.00 -0.04 2.34 2.46 2a3eA1 GLU 180 HG3 0.14 0.01 0.14 -0.04 2.34 2.59 2a3eA1 ASN 181 H -0.02 0.03 0.07 -0.55 8.53 8.07 2a3eA1 ASN 181 HA -0.01 0.30 0.65 -0.75 4.76 4.95 2a3eA1 ASN 181 HB2 0.02 -0.07 0.17 -0.04 2.88 2.96 2a3eA1 ASN 181 HB3 0.02 0.21 -0.09 -0.04 2.79 2.88 2a3eA1 ASN 181 HD21 0.04 0.04 -0.04 -0.04 7.03 7.04 2a3eA1 ASN 181 HD22 0.03 0.13 -0.08 -0.04 7.74 7.78 2a3eA1 ASP 182 H 0.01 0.24 0.16 -0.55 8.40 8.27 2a3eA1 ASP 182 HA -0.00 0.21 0.37 -0.75 4.63 4.46 2a3eA1 ASP 182 HB2 0.05 0.08 0.15 -0.04 2.71 2.96 2a3eA1 ASP 182 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2a3eA1 GLN 183 H 0.02 0.09 -0.15 -0.55 8.47 7.88 2a3eA1 GLN 183 HA 0.04 0.14 0.45 -0.75 4.36 4.24 2a3eA1 GLN 183 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2a3eA1 GLN 183 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 2a3eA1 GLN 183 HG2 0.04 0.04 -0.03 -0.04 2.40 2.41 2a3eA1 GLN 183 HG3 0.06 0.02 -0.18 -0.04 2.39 2.24 2a3eA1 GLN 183 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2a3eA1 GLN 183 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 2a3eA1 GLN 184 H 0.01 0.06 -0.22 -0.55 8.47 7.78 2a3eA1 GLN 184 HA 0.15 0.14 0.46 -0.75 4.36 4.36 2a3eA1 GLN 184 HB2 -0.02 -0.07 0.17 -0.04 2.15 2.18 2a3eA1 GLN 184 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 2a3eA1 GLN 184 HG2 0.28 0.10 0.01 -0.04 2.40 2.75 2a3eA1 GLN 184 HG3 0.11 -0.02 0.01 -0.04 2.39 2.45 2a3eA1 GLN 184 HE21 0.11 0.08 0.03 -0.04 6.97 7.14 2a3eA1 GLN 184 HE22 0.09 0.04 -0.01 -0.04 7.69 7.78 2a3eA1 ALA 185 H -0.16 0.49 -0.11 -0.55 8.40 8.07 2a3eA1 ALA 185 HA -0.29 0.01 0.39 -0.75 4.34 3.70 2a3eA1 ALA 185 HB3 -0.47 0.00 0.04 -0.04 1.41 0.94 2a3eA1 ASN 186 H -0.16 0.55 -0.20 -0.55 8.53 8.18 2a3eA1 ASN 186 HA 0.01 0.02 0.44 -0.75 4.76 4.47 2a3eA1 ASN 186 HB2 0.19 -0.00 0.13 -0.04 2.88 3.15 2a3eA1 ASN 186 HB3 0.05 0.08 0.23 -0.04 2.79 3.11 2a3eA1 ASN 186 HD21 0.06 -0.03 -0.12 -0.04 7.03 6.90 2a3eA1 ASN 186 HD22 0.06 0.10 -0.12 -0.04 7.74 7.74 2a3eA1 ASP 187 H 0.04 0.57 -0.12 -0.55 8.40 8.34 2a3eA1 ASP 187 HA 0.09 0.02 0.46 -0.75 4.63 4.45 2a3eA1 ASP 187 HB2 0.21 -0.04 0.08 -0.04 2.71 2.92 2a3eA1 ASP 187 HB3 0.16 0.14 -0.06 -0.04 2.70 2.90 2a3eA1 PHE 188 H 0.09 0.51 -0.33 -0.55 8.34 8.06 2a3eA1 PHE 188 HA 0.17 -0.02 0.40 -0.75 4.62 4.42 2a3eA1 PHE 188 HB2 -0.60 0.06 0.12 -0.04 3.15 2.69 2a3eA1 PHE 188 HB3 -0.27 0.11 0.14 -0.04 3.06 3.00 2a3eA1 PHE 188 HD2 -0.22 -0.02 0.06 -0.04 7.28 7.05 2a3eA1 PHE 188 HE2 -0.11 0.02 -0.02 -0.04 7.38 7.23 2a3eA1 PHE 188 HZ -0.08 0.01 -0.02 -0.04 7.32 7.18 2a3eA1 VAL 189 H 0.01 0.46 -0.12 -0.55 8.24 8.04 2a3eA1 VAL 189 HA -0.13 0.04 0.33 -0.75 4.13 3.62 2a3eA1 VAL 189 HB 0.05 0.12 0.14 -0.04 2.12 2.39 2a3eA1 VAL 189 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 2a3eA1 VAL 189 HG23 0.01 0.03 0.01 -0.04 0.95 0.95 2a3eA1 LEU 190 H 0.06 0.44 -0.21 -0.55 8.37 8.11 2a3eA1 LEU 190 HA 0.04 0.01 0.38 -0.75 4.35 4.02 2a3eA1 LEU 190 HB2 0.07 0.13 0.14 -0.04 1.64 1.94 2a3eA1 LEU 190 HB3 0.05 -0.07 0.03 -0.04 1.64 1.60 2a3eA1 LEU 190 HG 0.06 0.23 0.09 -0.04 1.64 1.98 2a3eA1 LEU 190 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.87 2a3eA1 LEU 190 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 2a3eA1 LEU 191 H 0.11 0.60 -0.19 -0.55 8.37 8.34 2a3eA1 LEU 191 HA 0.02 -0.01 0.49 -0.75 4.35 4.09 2a3eA1 LEU 191 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 2a3eA1 LEU 191 HB3 0.23 0.14 0.22 -0.04 1.64 2.18 2a3eA1 LEU 191 HG -0.16 -0.01 -0.24 -0.04 1.64 1.19 2a3eA1 LEU 191 HD13 -0.64 -0.01 0.03 -0.04 0.93 0.26 2a3eA1 LEU 191 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.43 2a3eA1 LEU 192 H 0.03 0.69 -0.03 -0.55 8.37 8.52 2a3eA1 LEU 192 HA 0.01 -0.04 0.40 -0.75 4.35 3.96 2a3eA1 LEU 192 HB2 -0.12 0.15 0.17 -0.04 1.64 1.80 2a3eA1 LEU 192 HB3 -0.13 0.03 0.00 -0.04 1.64 1.50 2a3eA1 LEU 192 HG -0.29 0.09 0.03 -0.04 1.64 1.43 2a3eA1 LEU 192 HD13 -0.65 -0.01 -0.08 -0.04 0.93 0.15 2a3eA1 LEU 192 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 2a3eA1 LYS 193 H 0.01 0.55 -0.18 -0.55 8.42 8.25 2a3eA1 LYS 193 HA 0.02 0.05 0.40 -0.75 4.32 4.03 2a3eA1 LYS 193 HB2 0.03 0.11 0.15 -0.04 1.87 2.12 2a3eA1 LYS 193 HB3 0.03 -0.07 0.00 -0.04 1.79 1.71 2a3eA1 LYS 193 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2a3eA1 LYS 193 HG3 0.01 0.22 0.02 -0.04 1.46 1.67 2a3eA1 LYS 193 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.60 2a3eA1 LYS 193 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2a3eA1 LYS 193 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 2a3eA1 LYS 193 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.87 2a3eA1 GLU 194 H 0.04 0.50 -0.19 -0.55 8.60 8.41 2a3eA1 GLU 194 HA 0.05 -0.03 0.41 -0.75 4.29 3.96 2a3eA1 GLU 194 HB2 0.05 0.21 0.20 -0.04 2.09 2.51 2a3eA1 GLU 194 HB3 0.08 0.07 0.05 -0.04 1.99 2.15 2a3eA1 GLU 194 HG2 0.06 -0.08 -0.28 -0.04 2.34 1.99 2a3eA1 GLU 194 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.29 2a3eA1 VAL 195 H 0.08 0.55 -0.13 -0.55 8.24 8.19 2a3eA1 VAL 195 HA 0.12 -0.04 0.52 -0.75 4.13 3.97 2a3eA1 VAL 195 HB 0.09 0.14 0.16 -0.04 2.12 2.47 2a3eA1 VAL 195 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 2a3eA1 VAL 195 HG23 0.26 0.04 -0.01 -0.04 0.95 1.20 2a3eA1 ARG 196 H 0.05 0.72 0.03 -0.55 8.46 8.70 2a3eA1 ARG 196 HA 0.06 0.03 0.39 -0.75 4.34 4.07 2a3eA1 ARG 196 HB2 0.03 0.11 0.19 -0.04 1.90 2.18 2a3eA1 ARG 196 HB3 0.04 0.06 0.21 -0.04 1.80 2.07 2a3eA1 ARG 196 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 2a3eA1 ARG 196 HG3 0.07 -0.09 -0.11 -0.04 1.67 1.50 2a3eA1 ARG 196 HD2 0.05 0.09 0.10 -0.04 3.22 3.42 2a3eA1 ARG 196 HD3 0.10 0.05 0.03 -0.04 3.22 3.36 2a3eA1 THR 197 H 0.06 0.62 -0.17 -0.55 8.28 8.24 2a3eA1 THR 197 HA 0.06 0.01 0.40 -0.75 4.39 4.11 2a3eA1 THR 197 HB 0.06 0.11 0.14 -0.04 4.32 4.59 2a3eA1 THR 197 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.12 2a3eA1 ALA 198 H 0.07 0.51 -0.10 -0.55 8.40 8.33 2a3eA1 ALA 198 HA 0.08 -0.03 0.46 -0.75 4.34 4.10 2a3eA1 ALA 198 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 2a3eA1 LEU 199 H 0.09 0.72 -0.13 -0.55 8.37 8.50 2a3eA1 LEU 199 HA 0.12 -0.03 0.45 -0.75 4.35 4.14 2a3eA1 LEU 199 HB2 0.10 0.19 0.15 -0.04 1.64 2.04 2a3eA1 LEU 199 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.74 2a3eA1 LEU 199 HG 0.06 0.08 -0.00 -0.04 1.64 1.73 2a3eA1 LEU 199 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.75 2a3eA1 LEU 199 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.72 2a3eA1 ASP 200 H 0.11 0.56 -0.11 -0.55 8.40 8.41 2a3eA1 ASP 200 HA 0.14 0.07 0.47 -0.75 4.63 4.56 2a3eA1 ASP 200 HB2 0.08 0.08 0.18 -0.04 2.71 3.02 2a3eA1 ASP 200 HB3 0.08 -0.07 0.04 -0.04 2.70 2.70 2a3eA1 SER 201 H 0.10 0.55 -0.14 -0.55 8.46 8.42 2a3eA1 SER 201 HA 0.05 0.00 0.44 -0.75 4.49 4.23 2a3eA1 SER 201 HB2 0.06 0.01 0.11 -0.04 3.95 4.08 2a3eA1 SER 201 HB3 0.09 0.09 0.20 -0.04 3.93 4.26 2a3eA1 TYR 202 H 0.20 0.67 -0.08 -0.55 8.29 8.53 2a3eA1 TYR 202 HA 0.03 -0.02 0.40 -0.75 4.56 4.21 2a3eA1 TYR 202 HB2 0.00 -0.03 0.11 -0.04 3.06 3.10 2a3eA1 TYR 202 HB3 0.01 0.14 0.18 -0.04 2.98 3.28 2a3eA1 TYR 202 HD2 -0.08 0.03 -0.07 -0.04 7.15 6.99 2a3eA1 TYR 202 HE2 -0.11 0.03 -0.08 -0.04 6.85 6.64 2a3eA1 SER 203 H 0.22 0.62 -0.22 -0.55 8.46 8.54 2a3eA1 SER 203 HA -0.02 -0.02 0.37 -0.75 4.49 4.07 2a3eA1 SER 203 HB2 0.47 0.08 0.10 -0.04 3.95 4.55 2a3eA1 SER 203 HB3 0.15 0.10 0.12 -0.04 3.93 4.26 2a3eA1 ALA 204 H 0.02 0.61 -0.15 -0.55 8.40 8.34 2a3eA1 ALA 204 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 2a3eA1 ALA 204 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2a3eA1 ALA 205 H -0.08 0.43 -0.23 -0.55 8.40 7.98 2a3eA1 ALA 205 HA -0.05 0.08 0.65 -0.75 4.34 4.27 2a3eA1 ALA 205 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2a3eA1 ASN 206 H -0.33 0.56 0.08 -0.55 8.53 8.29 2a3eA1 ASN 206 HA -0.14 0.22 1.13 -0.75 4.76 5.22 2a3eA1 ASN 206 HB2 -1.05 0.10 0.04 -0.04 2.88 1.92 2a3eA1 ASN 206 HB3 -0.21 -0.07 0.12 -0.04 2.79 2.59 2a3eA1 ASN 206 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 2a3eA1 ASN 206 HD22 -0.30 0.08 0.03 -0.04 7.74 7.51 2a3eA1 ALA 207 H -0.16 0.57 0.19 -0.55 8.40 8.45 2a3eA1 ALA 207 HA -0.07 0.26 0.97 -0.75 4.34 4.74 2a3eA1 ALA 207 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2a3eA1 GLY 208 H -0.07 0.17 -0.05 -0.55 8.43 7.93 2a3eA1 GLY 208 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2a3eA1 GLY 208 HA3 -0.04 0.02 0.34 -0.51 4.01 3.81 2a3eA1 GLY 209 H -0.04 0.35 -0.46 -0.55 8.43 7.73 2a3eA1 GLY 209 HA2 -0.00 -0.05 0.10 -0.51 4.01 3.55 2a3eA1 GLY 209 HA3 -0.02 0.09 0.49 -0.51 4.01 4.05 2a3eA1 GLN 210 H -0.10 0.48 -0.31 -0.55 8.47 7.99 2a3eA1 GLN 210 HA -0.14 0.00 0.33 -0.75 4.36 3.80 2a3eA1 GLN 210 HB2 -0.19 0.07 0.12 -0.04 2.15 2.11 2a3eA1 GLN 210 HB3 -0.41 -0.10 0.09 -0.04 2.02 1.56 2a3eA1 GLN 210 HG2 -0.55 -0.06 -0.10 -0.04 2.40 1.65 2a3eA1 GLN 210 HG3 -0.80 0.03 -0.49 -0.04 2.39 1.09 2a3eA1 GLN 210 HE21 -0.06 0.33 -0.06 -0.04 6.97 7.14 2a3eA1 GLN 210 HE22 -0.15 -0.06 -0.10 -0.04 7.69 7.34 2a3eA1 HIS 211 H -0.05 0.11 0.15 -0.55 8.41 8.07 2a3eA1 HIS 211 HA -0.09 0.10 0.68 -0.75 4.63 4.57 2a3eA1 HIS 211 HB2 -0.04 0.01 0.10 -0.04 3.26 3.30 2a3eA1 HIS 211 HB3 -0.05 -0.02 0.18 -0.04 3.20 3.27 2a3eA1 HIS 211 HD2 0.05 -0.04 -0.15 -0.04 6.97 6.78 2a3eA1 HIS 211 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2a3eA1 PHE 212 H -0.16 0.16 0.14 -0.55 8.34 7.93 2a3eA1 PHE 212 HA -0.03 0.24 0.71 -0.75 4.62 4.79 2a3eA1 PHE 212 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.06 2a3eA1 PHE 212 HB3 0.02 -0.06 -0.11 -0.04 3.06 2.87 2a3eA1 PHE 212 HD2 0.13 0.04 -0.02 -0.04 7.28 7.39 2a3eA1 PHE 212 HE2 0.16 -0.04 -0.04 -0.04 7.38 7.42 2a3eA1 PHE 212 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 2a3eA1 LEU 213 H 0.14 0.54 0.40 -0.55 8.37 8.91 2a3eA1 LEU 213 HA -0.09 0.19 0.57 -0.75 4.35 4.27 2a3eA1 LEU 213 HB2 0.08 -0.13 -0.06 -0.04 1.64 1.50 2a3eA1 LEU 213 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.45 2a3eA1 LEU 213 HG 0.13 0.14 -0.01 -0.04 1.64 1.86 2a3eA1 LEU 213 HD13 0.37 -0.02 -0.13 -0.04 0.93 1.11 2a3eA1 LEU 213 HD23 0.26 0.01 -0.11 -0.04 0.89 1.02 2a3eA1 LEU 214 H -0.07 0.26 0.20 -0.55 8.37 8.22 2a3eA1 LEU 214 HA -0.05 0.24 0.94 -0.75 4.35 4.72 2a3eA1 LEU 214 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.57 2a3eA1 LEU 214 HB3 -0.04 0.15 0.24 -0.04 1.64 1.94 2a3eA1 LEU 214 HG -0.10 -0.04 -0.16 -0.04 1.64 1.29 2a3eA1 LEU 214 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 2a3eA1 LEU 214 HD23 -0.01 0.04 0.04 -0.04 0.89 0.91 2a3eA1 THR 215 H -0.14 0.60 0.42 -0.55 8.28 8.61 2a3eA1 THR 215 HA -0.40 0.21 1.01 -0.75 4.39 4.46 2a3eA1 THR 215 HB -0.51 0.09 0.10 -0.04 4.32 3.96 2a3eA1 THR 215 HG23 -1.22 -0.03 -0.26 -0.04 1.22 -0.32 2a3eA1 VAL 216 H -0.25 0.41 0.35 -0.55 8.24 8.20 2a3eA1 VAL 216 HA 0.04 0.05 0.94 -0.75 4.13 4.41 2a3eA1 VAL 216 HB 0.05 0.10 0.08 -0.04 2.12 2.31 2a3eA1 VAL 216 HG13 -0.30 -0.01 -0.15 -0.04 0.97 0.47 2a3eA1 VAL 216 HG23 -0.51 -0.01 -0.14 -0.04 0.95 0.25 2a3eA1 ALA 217 H 0.17 0.52 0.23 -0.55 8.40 8.78 2a3eA1 ALA 217 HA 0.22 0.23 0.80 -0.75 4.34 4.85 2a3eA1 ALA 217 HB3 0.19 -0.05 -0.00 -0.04 1.41 1.51 2a3eA1 SER 218 H 0.21 0.55 0.09 -0.55 8.46 8.77 2a3eA1 SER 218 HA 0.31 0.26 0.95 -0.75 4.49 5.26 2a3eA1 SER 218 HB2 0.61 0.09 -0.04 -0.04 3.95 4.56 2a3eA1 SER 218 HB3 0.65 -0.02 -0.26 -0.04 3.93 4.25 2a3eA1 PRO 219 HA 0.13 0.08 0.57 -0.51 4.44 4.71 2a3eA1 PRO 219 HB2 -0.21 -0.06 -0.04 -0.04 2.28 1.93 2a3eA1 PRO 219 HB3 -0.39 0.03 0.06 -0.04 2.02 1.69 2a3eA1 PRO 219 HG2 0.06 0.05 -0.10 -0.04 2.03 2.00 2a3eA1 PRO 219 HG3 -0.01 0.10 -0.14 -0.04 2.03 1.94 2a3eA1 PRO 219 HD2 0.35 0.12 0.14 -0.04 3.68 4.25 2a3eA1 PRO 219 HD3 0.35 0.18 0.17 -0.04 3.65 4.31 2a3eA1 ALA 220 H 0.00 0.13 0.18 -0.55 8.40 8.17 2a3eA1 ALA 220 HA 0.14 0.19 0.70 -0.75 4.34 4.61 2a3eA1 ALA 220 HB3 0.15 0.02 -0.06 -0.04 1.41 1.47 2a3eA1 GLY 221 H -0.13 -0.05 0.04 -0.55 8.43 7.75 2a3eA1 GLY 221 HA2 -0.04 0.20 0.47 -0.51 4.01 4.12 2a3eA1 GLY 221 HA3 -0.15 -0.00 0.31 -0.51 4.01 3.65 2a3eA1 PRO 222 HA -0.04 0.10 0.33 -0.51 4.44 4.32 2a3eA1 PRO 222 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2a3eA1 PRO 222 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2a3eA1 PRO 222 HG2 0.02 0.07 0.11 -0.04 2.03 2.18 2a3eA1 PRO 222 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 2a3eA1 PRO 222 HD2 0.27 0.07 0.22 -0.04 3.68 4.20 2a3eA1 PRO 222 HD3 0.22 0.26 0.34 -0.04 3.65 4.42 2a3eA1 ASP 223 H 0.02 0.13 -0.18 -0.55 8.40 7.82 2a3eA1 ASP 223 HA -0.03 0.11 0.39 -0.75 4.63 4.35 2a3eA1 ASP 223 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 2a3eA1 ASP 223 HB3 -0.01 0.05 0.01 -0.04 2.70 2.70 2a3eA1 LYS 224 H -0.11 0.19 -0.32 -0.55 8.42 7.62 2a3eA1 LYS 224 HA -0.13 0.14 0.49 -0.75 4.32 4.07 2a3eA1 LYS 224 HB2 -0.31 0.04 0.02 -0.04 1.87 1.58 2a3eA1 LYS 224 HB3 -0.42 0.01 0.01 -0.04 1.79 1.35 2a3eA1 LYS 224 HG2 -0.25 -0.08 -0.01 -0.04 1.46 1.08 2a3eA1 LYS 224 HG3 -0.81 -0.04 0.01 -0.04 1.46 0.57 2a3eA1 LYS 224 HD2 -0.26 0.02 -0.06 -0.04 1.69 1.35 2a3eA1 LYS 224 HD3 -0.12 0.03 -0.14 -0.04 1.68 1.40 2a3eA1 LYS 224 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.79 2a3eA1 LYS 224 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 2a3eA1 ILE 225 H -0.12 0.45 -0.16 -0.55 8.25 7.88 2a3eA1 ILE 225 HA -0.15 0.02 0.36 -0.75 4.18 3.65 2a3eA1 ILE 225 HB -0.16 0.09 0.03 -0.04 1.89 1.80 2a3eA1 ILE 225 HG12 -0.14 0.07 -0.14 -0.04 1.49 1.24 2a3eA1 ILE 225 HG13 -0.08 0.04 -0.37 -0.04 1.21 0.76 2a3eA1 ILE 225 HG23 -0.54 -0.00 -0.19 -0.04 0.93 0.16 2a3eA1 ILE 225 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 2a3eA1 LYS 226 H -0.09 0.41 -0.24 -0.55 8.42 7.95 2a3eA1 LYS 226 HA -0.08 0.06 0.32 -0.75 4.32 3.86 2a3eA1 LYS 226 HB2 -0.05 0.05 0.04 -0.04 1.87 1.88 2a3eA1 LYS 226 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 2a3eA1 LYS 226 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 2a3eA1 LYS 226 HG3 -0.08 0.13 0.06 -0.04 1.46 1.53 2a3eA1 LYS 226 HD2 -0.04 -0.06 -0.15 -0.04 1.69 1.41 2a3eA1 LYS 226 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2a3eA1 LYS 226 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2a3eA1 LYS 226 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2a3eA1 VAL 227 H -0.06 0.24 -0.59 -0.55 8.24 7.28 2a3eA1 VAL 227 HA -0.02 0.00 0.41 -0.75 4.13 3.77 2a3eA1 VAL 227 HB -0.07 0.19 0.03 -0.04 2.12 2.22 2a3eA1 VAL 227 HG13 -0.08 -0.08 -0.42 -0.04 0.97 0.35 2a3eA1 VAL 227 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.89 2a3eA1 LEU 228 H -0.05 0.34 -0.22 -0.55 8.37 7.90 2a3eA1 LEU 228 HA -0.08 -0.07 0.32 -0.75 4.35 3.77 2a3eA1 LEU 228 HB2 -0.00 0.12 0.02 -0.04 1.64 1.74 2a3eA1 LEU 228 HB3 0.09 -0.07 -0.09 -0.04 1.64 1.53 2a3eA1 LEU 228 HG -0.02 0.22 0.10 -0.04 1.64 1.89 2a3eA1 LEU 228 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.06 2a3eA1 LEU 228 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2a3eA1 HIS 229 H -0.01 0.14 0.05 -0.55 8.41 8.04 2a3eA1 HIS 229 HA -0.01 0.18 0.67 -0.75 4.63 4.71 2a3eA1 HIS 229 HB2 -0.01 0.00 0.18 -0.04 3.26 3.40 2a3eA1 HIS 229 HB3 0.00 -0.06 0.11 -0.04 3.20 3.21 2a3eA1 HIS 229 HD2 -0.02 0.21 -0.31 -0.04 6.97 6.81 2a3eA1 HIS 229 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2a3eA1 LEU 230 H 0.06 0.44 -0.15 -0.55 8.37 8.17 2a3eA1 LEU 230 HA 0.29 0.01 0.22 -0.75 4.35 4.11 2a3eA1 LEU 230 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 2a3eA1 LEU 230 HB3 -0.11 0.04 -0.09 -0.04 1.64 1.44 2a3eA1 LEU 230 HG -0.09 0.15 -0.03 -0.04 1.64 1.62 2a3eA1 LEU 230 HD13 -0.29 0.00 -0.05 -0.04 0.93 0.55 2a3eA1 LEU 230 HD23 -0.29 -0.03 -0.08 -0.04 0.89 0.45 2a3eA1 LYS 231 H 0.05 0.17 -0.03 -0.55 8.42 8.05 2a3eA1 LYS 231 HA 0.10 0.16 0.38 -0.75 4.32 4.21 2a3eA1 LYS 231 HB2 0.02 -0.09 0.09 -0.04 1.87 1.85 2a3eA1 LYS 231 HB3 0.03 0.01 -0.06 -0.04 1.79 1.74 2a3eA1 LYS 231 HG2 0.03 0.07 0.07 -0.04 1.46 1.58 2a3eA1 LYS 231 HG3 0.01 0.32 0.17 -0.04 1.46 1.91 2a3eA1 LYS 231 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2a3eA1 LYS 231 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 2a3eA1 LYS 231 HE2 -0.02 0.08 0.03 -0.04 2.99 3.04 2a3eA1 LYS 231 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.86 2a3eA1 ASP 232 H 0.07 0.06 -0.26 -0.55 8.40 7.73 2a3eA1 ASP 232 HA 0.04 0.08 0.39 -0.75 4.63 4.39 2a3eA1 ASP 232 HB2 0.11 0.04 0.07 -0.04 2.71 2.88 2a3eA1 ASP 232 HB3 0.05 0.00 0.01 -0.04 2.70 2.73 2a3eA1 MET 233 H 0.12 0.44 -0.27 -0.55 8.47 8.21 2a3eA1 MET 233 HA -0.14 0.02 0.46 -0.75 4.52 4.10 2a3eA1 MET 233 HB2 0.31 0.14 0.11 -0.04 2.15 2.67 2a3eA1 MET 233 HB3 -0.37 -0.04 -0.08 -0.04 2.03 1.50 2a3eA1 MET 233 HG2 -0.43 -0.04 -0.07 -0.04 2.63 2.04 2a3eA1 MET 233 HG3 -0.06 0.08 -0.01 -0.04 2.56 2.54 2a3eA1 MET 233 HE3 -0.67 0.00 -0.09 -0.04 2.10 1.30 2a3eA1 ASP 234 H 0.32 0.64 -0.02 -0.55 8.40 8.79 2a3eA1 ASP 234 HA 0.24 -0.04 0.25 -0.75 4.63 4.33 2a3eA1 ASP 234 HB2 0.49 0.01 0.05 -0.04 2.71 3.22 2a3eA1 ASP 234 HB3 0.21 0.09 0.07 -0.04 2.70 3.02 2a3eA1 GLN 235 H 0.07 0.35 -0.39 -0.55 8.47 7.96 2a3eA1 GLN 235 HA 0.05 0.03 0.35 -0.75 4.36 4.05 2a3eA1 GLN 235 HB2 0.04 0.00 0.10 -0.04 2.15 2.26 2a3eA1 GLN 235 HB3 0.02 0.10 0.03 -0.04 2.02 2.14 2a3eA1 GLN 235 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 2a3eA1 GLN 235 HG3 0.03 -0.02 0.07 -0.04 2.39 2.44 2a3eA1 GLN 235 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.87 2a3eA1 GLN 235 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2a3eA1 GLN 236 H -0.03 0.49 -0.42 -0.55 8.47 7.96 2a3eA1 GLN 236 HA 0.00 0.15 0.83 -0.75 4.36 4.59 2a3eA1 GLN 236 HB2 -0.12 0.05 0.02 -0.04 2.15 2.06 2a3eA1 GLN 236 HB3 -0.05 -0.07 0.01 -0.04 2.02 1.87 2a3eA1 GLN 236 HG2 -0.03 0.16 -0.02 -0.04 2.40 2.47 2a3eA1 GLN 236 HG3 -0.04 -0.10 -0.07 -0.04 2.39 2.14 2a3eA1 GLN 236 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.84 2a3eA1 GLN 236 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 2a3eA1 LEU 237 H -0.06 0.38 -0.15 -0.55 8.37 7.99 2a3eA1 LEU 237 HA -0.14 0.22 0.92 -0.75 4.35 4.60 2a3eA1 LEU 237 HB2 -0.31 0.02 -0.05 -0.04 1.64 1.27 2a3eA1 LEU 237 HB3 -0.43 -0.08 0.03 -0.04 1.64 1.11 2a3eA1 LEU 237 HG -0.38 0.17 -0.21 -0.04 1.64 1.18 2a3eA1 LEU 237 HD13 -1.33 -0.05 -0.26 -0.04 0.93 -0.75 2a3eA1 LEU 237 HD23 -0.38 -0.03 -0.28 -0.04 0.89 0.16 2a3eA1 ASP 238 H -0.16 0.53 0.43 -0.55 8.40 8.65 2a3eA1 ASP 238 HA 0.12 0.18 0.75 -0.75 4.63 4.92 2a3eA1 ASP 238 HB2 -0.14 -0.09 0.11 -0.04 2.71 2.55 2a3eA1 ASP 238 HB3 0.25 0.02 0.02 -0.04 2.70 2.95 2a3eA1 PHE 239 H -0.28 0.14 0.24 -0.55 8.34 7.88 2a3eA1 PHE 239 HA 0.19 0.19 0.40 -0.75 4.62 4.65 2a3eA1 PHE 239 HB2 0.08 0.02 0.06 -0.04 3.15 3.27 2a3eA1 PHE 239 HB3 0.05 0.27 0.12 -0.04 3.06 3.46 2a3eA1 PHE 239 HD2 0.00 0.06 -0.44 -0.04 7.28 6.86 2a3eA1 PHE 239 HE2 -0.15 -0.02 -0.23 -0.04 7.38 6.94 2a3eA1 PHE 239 HZ -0.81 -0.04 -0.23 -0.04 7.32 6.21 2a3eA1 TRP 240 H 0.57 0.92 0.39 -0.55 7.97 9.30 2a3eA1 TRP 240 HA 0.04 0.10 0.99 -0.75 4.62 5.00 2a3eA1 TRP 240 HB2 -0.06 -0.02 0.14 -0.04 3.23 3.25 2a3eA1 TRP 240 HB3 -0.03 -0.07 -0.11 -0.04 3.23 2.98 2a3eA1 TRP 240 HD1 0.05 0.16 -0.14 -0.04 7.22 7.25 2a3eA1 TRP 240 HE1 0.04 0.08 -0.13 -0.04 10.20 10.15 2a3eA1 TRP 240 HE3 0.13 -0.06 -0.15 -0.04 7.59 7.46 2a3eA1 TRP 240 HZ2 0.02 0.09 -0.05 -0.04 7.44 7.46 2a3eA1 TRP 240 HZ3 0.13 -0.04 -0.10 -0.04 7.13 7.08 2a3eA1 TRP 240 HH2 -0.00 -0.05 -0.07 -0.04 7.19 7.02 2a3eA1 ASN 241 H 0.23 0.75 0.28 -0.55 8.53 9.25 2a3eA1 ASN 241 HA 0.21 0.17 0.64 -0.75 4.76 5.03 2a3eA1 ASN 241 HB2 0.30 -0.03 0.19 -0.04 2.88 3.29 2a3eA1 ASN 241 HB3 0.35 -0.05 -0.07 -0.04 2.79 2.98 2a3eA1 ASN 241 HD21 0.12 0.02 -0.25 -0.04 7.03 6.88 2a3eA1 ASN 241 HD22 0.21 -0.04 -0.30 -0.04 7.74 7.57 2a3eA1 LEU 242 H 0.06 0.62 0.15 -0.55 8.37 8.65 2a3eA1 LEU 242 HA 0.04 0.06 0.42 -0.75 4.35 4.11 2a3eA1 LEU 242 HB2 -0.19 0.03 -0.04 -0.04 1.64 1.40 2a3eA1 LEU 242 HB3 -0.07 0.08 0.16 -0.04 1.64 1.77 2a3eA1 LEU 242 HG -0.06 -0.11 -0.38 -0.04 1.64 1.05 2a3eA1 LEU 242 HD13 -0.09 0.00 -0.29 -0.04 0.93 0.51 2a3eA1 LEU 242 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 2a3eA1 MET 243 H -0.01 0.72 0.21 -0.55 8.47 8.84 2a3eA1 MET 243 HA -0.58 0.05 0.50 -0.75 4.52 3.73 2a3eA1 MET 243 HB2 -0.10 0.02 0.17 -0.04 2.15 2.20 2a3eA1 MET 243 HB3 -0.49 -0.06 0.02 -0.04 2.03 1.47 2a3eA1 MET 243 HG2 0.02 -0.03 -0.16 -0.04 2.63 2.42 2a3eA1 MET 243 HG3 0.04 0.14 -0.02 -0.04 2.56 2.69 2a3eA1 MET 243 HE3 0.16 0.01 -0.36 -0.04 2.10 1.87 2a3eA1 ALA 244 H -0.33 0.45 -0.02 -0.55 8.40 7.96 2a3eA1 ALA 244 HA -0.02 0.04 0.46 -0.75 4.34 4.07 2a3eA1 ALA 244 HB3 -0.02 0.08 0.15 -0.04 1.41 1.57 2a3eA1 TYR 245 H -0.54 0.56 -0.16 -0.55 8.29 7.60 2a3eA1 TYR 245 HA -0.73 0.30 0.67 -0.75 4.56 4.05 2a3eA1 TYR 245 HB2 -0.14 -0.20 0.12 -0.04 3.06 2.81 2a3eA1 TYR 245 HB3 -0.20 0.17 0.00 -0.04 2.98 2.92 2a3eA1 TYR 245 HD2 -0.00 0.11 -0.53 -0.04 7.15 6.68 2a3eA1 TYR 245 HE2 0.02 -0.01 -0.25 -0.04 6.85 6.56 2a3eA1 ASP 246 H 0.15 0.09 0.18 -0.55 8.40 8.28 2a3eA1 ASP 246 HA 0.28 0.02 0.36 -0.75 4.63 4.53 2a3eA1 ASP 246 HB2 0.12 0.26 0.13 -0.04 2.71 3.17 2a3eA1 ASP 246 HB3 0.10 -0.04 0.18 -0.04 2.70 2.90 2a3eA1 TYR 247 H 0.04 0.54 -0.04 -0.55 8.29 8.28 2a3eA1 TYR 247 HA -0.09 0.08 0.33 -0.75 4.56 4.13 2a3eA1 TYR 247 HB2 0.18 -0.01 -0.05 -0.04 3.06 3.14 2a3eA1 TYR 247 HB3 0.32 -0.05 -0.05 -0.04 2.98 3.16 2a3eA1 TYR 247 HD2 -0.03 -0.01 -0.37 -0.04 7.15 6.70 2a3eA1 TYR 247 HE2 -0.04 0.11 -0.21 -0.04 6.85 6.68 2a3eA1 ALA 248 H 0.31 0.09 -0.24 -0.55 8.40 8.01 2a3eA1 ALA 248 HA 0.21 0.12 0.50 -0.75 4.34 4.42 2a3eA1 ALA 248 HB3 0.14 0.05 -0.30 -0.04 1.41 1.26 2a3eA1 GLY 249 H -0.38 0.32 0.11 -0.55 8.43 7.94 2a3eA1 GLY 249 HA2 -0.51 0.16 0.36 -0.51 4.01 3.52 2a3eA1 GLY 249 HA3 -0.76 0.02 0.38 -0.51 4.01 3.14 2a3eA1 SER 250 H -0.36 0.19 0.15 -0.55 8.46 7.89 2a3eA1 SER 250 HA 0.04 0.13 0.33 -0.75 4.49 4.24 2a3eA1 SER 250 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 2a3eA1 SER 250 HB3 -0.06 0.03 0.14 -0.04 3.93 4.00 2a3eA1 PHE 251 H -0.89 -0.04 -0.54 -0.55 8.34 6.32 2a3eA1 PHE 251 HA 0.10 0.14 0.52 -0.75 4.62 4.63 2a3eA1 PHE 251 HB2 0.06 0.03 0.06 -0.04 3.15 3.26 2a3eA1 PHE 251 HB3 0.03 -0.03 -0.00 -0.04 3.06 3.01 2a3eA1 PHE 251 HD2 0.02 0.01 -0.22 -0.04 7.28 7.05 2a3eA1 PHE 251 HE2 0.01 0.06 -0.23 -0.04 7.38 7.18 2a3eA1 PHE 251 HZ 0.03 0.08 -0.34 -0.04 7.32 7.06 2a3eA1 SER 252 H -0.12 0.54 -0.30 -0.55 8.46 8.03 2a3eA1 SER 252 HA 0.21 0.11 0.74 -0.75 4.49 4.79 2a3eA1 SER 252 HB2 0.08 0.19 0.06 -0.04 3.95 4.24 2a3eA1 SER 252 HB3 0.10 0.01 0.13 -0.04 3.93 4.12 2a3eA1 SER 253 H 0.12 0.10 0.17 -0.55 8.46 8.31 2a3eA1 SER 253 HA 0.08 0.10 0.47 -0.75 4.49 4.39 2a3eA1 SER 253 HB2 0.05 -0.01 0.07 -0.04 3.95 4.02 2a3eA1 SER 253 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 2a3eA1 LEU 254 H 0.08 0.08 -0.04 -0.55 8.37 7.94 2a3eA1 LEU 254 HA 0.17 0.19 0.71 -0.75 4.35 4.67 2a3eA1 LEU 254 HB2 -0.04 0.05 -0.10 -0.04 1.64 1.51 2a3eA1 LEU 254 HB3 -0.06 -0.02 -0.26 -0.04 1.64 1.26 2a3eA1 LEU 254 HG 0.01 -0.12 -0.42 -0.04 1.64 1.07 2a3eA1 LEU 254 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.76 2a3eA1 LEU 254 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 2a3eA1 SER 255 H -0.13 0.75 0.20 -0.55 8.46 8.73 2a3eA1 SER 255 HA -1.82 0.07 0.40 -0.75 4.49 2.38 2a3eA1 SER 255 HB2 -0.97 -0.04 -0.00 -0.04 3.95 2.90 2a3eA1 SER 255 HB3 -0.43 0.13 0.03 -0.04 3.93 3.61 2a3eA1 GLY 256 H -1.29 0.26 0.17 -0.55 8.43 7.01 2a3eA1 GLY 256 HA2 -0.49 -0.06 0.58 -0.51 4.01 3.53 2a3eA1 GLY 256 HA3 -0.25 0.21 0.35 -0.51 4.01 3.82 2a3eA1 HIS 257 H -0.19 0.73 0.34 -0.55 8.41 8.75 2a3eA1 HIS 257 HA 0.04 0.03 0.69 -0.75 4.63 4.63 2a3eA1 HIS 257 HB2 0.07 0.11 0.19 -0.04 3.26 3.58 2a3eA1 HIS 257 HB3 0.05 -0.13 0.11 -0.04 3.20 3.18 2a3eA1 HIS 257 HD2 -0.03 0.08 -0.13 -0.04 6.97 6.83 2a3eA1 HIS 257 HE1 -0.28 0.01 -0.16 -0.04 7.75 7.28 2a3eA1 GLN 258 H 0.17 0.14 0.23 -0.55 8.47 8.47 2a3eA1 GLN 258 HA 0.23 0.18 0.81 -0.75 4.36 4.82 2a3eA1 GLN 258 HB2 0.14 -0.20 0.29 -0.04 2.15 2.34 2a3eA1 GLN 258 HB3 0.17 0.22 0.19 -0.04 2.02 2.57 2a3eA1 GLN 258 HG2 0.11 0.13 0.13 -0.04 2.40 2.72 2a3eA1 GLN 258 HG3 0.03 0.03 -0.09 -0.04 2.39 2.32 2a3eA1 GLN 258 HE21 -0.45 -0.03 0.02 -0.04 6.97 6.48 2a3eA1 GLN 258 HE22 -0.01 0.21 0.27 -0.04 7.69 8.12 2a3eA1 ALA 259 H 0.09 0.01 -0.05 -0.55 8.40 7.90 2a3eA1 ALA 259 HA -0.64 0.21 0.65 -0.75 4.34 3.81 2a3eA1 ALA 259 HB3 -0.07 0.02 0.11 -0.04 1.41 1.42 2a3eA1 ASN 260 H 0.23 0.02 -0.05 -0.55 8.53 8.18 2a3eA1 ASN 260 HA -0.02 0.22 0.44 -0.75 4.76 4.64 2a3eA1 ASN 260 HB2 0.01 0.14 0.09 -0.04 2.88 3.08 2a3eA1 ASN 260 HB3 0.02 -0.14 0.07 -0.04 2.79 2.70 2a3eA1 ASN 260 HD21 0.11 0.39 0.06 -0.04 7.03 7.55 2a3eA1 ASN 260 HD22 0.08 0.36 -0.20 -0.04 7.74 7.94 2a3eA1 VAL 261 H -0.15 0.56 0.36 -0.55 8.24 8.46 2a3eA1 VAL 261 HA -0.23 -0.02 0.67 -0.75 4.13 3.80 2a3eA1 VAL 261 HB -0.56 0.06 0.07 -0.04 2.12 1.65 2a3eA1 VAL 261 HG13 -1.67 -0.01 -0.10 -0.04 0.97 -0.86 2a3eA1 VAL 261 HG23 -0.49 0.03 0.10 -0.04 0.95 0.54 2a3eA1 TYR 262 H -0.05 0.29 0.15 -0.55 8.29 8.13 2a3eA1 TYR 262 HA -0.02 0.09 1.01 -0.75 4.56 4.88 2a3eA1 TYR 262 HB2 -0.05 0.05 0.12 -0.04 3.06 3.15 2a3eA1 TYR 262 HB3 -0.02 0.04 0.10 -0.04 2.98 3.05 2a3eA1 TYR 262 HD2 -0.04 0.06 0.05 -0.04 7.15 7.17 2a3eA1 TYR 262 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2a3eA1 ASN 263 H 0.13 0.09 0.11 -0.55 8.53 8.32 2a3eA1 ASN 263 HA 0.04 0.17 0.45 -0.75 4.76 4.67 2a3eA1 ASN 263 HB2 0.01 0.03 0.02 -0.04 2.88 2.91 2a3eA1 ASN 263 HB3 0.03 -0.04 0.05 -0.04 2.79 2.79 2a3eA1 ASN 263 HD21 -0.01 0.04 -0.24 -0.04 7.03 6.78 2a3eA1 ASN 263 HD22 -0.00 -0.07 -0.25 -0.04 7.74 7.37 2a3eA1 ASP 264 H 0.03 0.23 0.06 -0.55 8.40 8.18 2a3eA1 ASP 264 HA 0.01 0.14 0.71 -0.75 4.63 4.74 2a3eA1 ASP 264 HB2 0.03 0.06 -0.03 -0.04 2.71 2.74 2a3eA1 ASP 264 HB3 0.04 0.14 -0.01 -0.04 2.70 2.82 2a3eA1 THR 265 H -0.01 0.27 0.01 -0.55 8.28 8.01 2a3eA1 THR 265 HA -0.01 0.11 0.29 -0.75 4.39 4.03 2a3eA1 THR 265 HB -0.02 0.04 0.05 -0.04 4.32 4.35 2a3eA1 THR 265 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2a3eA1 SER 266 H -0.01 0.00 -0.39 -0.55 8.46 7.52 2a3eA1 SER 266 HA -0.01 0.17 0.51 -0.75 4.49 4.40 2a3eA1 SER 266 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2a3eA1 SER 266 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2a3eA1 ASN 267 H -0.01 0.29 -0.57 -0.55 8.53 7.70 2a3eA1 ASN 267 HA -0.03 0.13 0.49 -0.75 4.76 4.60 2a3eA1 ASN 267 HB2 -0.02 0.15 -0.24 -0.04 2.88 2.73 2a3eA1 ASN 267 HB3 -0.00 -0.10 -0.03 -0.04 2.79 2.61 2a3eA1 ASN 267 HD21 -0.12 0.53 -0.12 -0.04 7.03 7.28 2a3eA1 ASN 267 HD22 -0.06 -0.09 -0.09 -0.04 7.74 7.46 2a3eA1 PRO 268 HA -0.01 0.02 0.47 -0.51 4.44 4.41 2a3eA1 PRO 268 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.21 2a3eA1 PRO 268 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 2a3eA1 PRO 268 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.97 2a3eA1 PRO 268 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 2a3eA1 PRO 268 HD2 -0.02 0.13 -0.02 -0.04 3.68 3.73 2a3eA1 PRO 268 HD3 -0.02 0.27 -0.10 -0.04 3.65 3.76 2a3eA1 LEU 269 H -0.04 0.14 -0.27 -0.55 8.37 7.66 2a3eA1 LEU 269 HA -0.05 0.09 0.32 -0.75 4.35 3.95 2a3eA1 LEU 269 HB2 -0.06 0.05 0.05 -0.04 1.64 1.65 2a3eA1 LEU 269 HB3 -0.06 0.04 0.03 -0.04 1.64 1.62 2a3eA1 LEU 269 HG -0.04 -0.06 0.01 -0.04 1.64 1.51 2a3eA1 LEU 269 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 2a3eA1 LEU 269 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 2a3eA1 SER 270 H -0.05 0.35 -0.46 -0.55 8.46 7.76 2a3eA1 SER 270 HA -0.18 0.20 0.68 -0.75 4.49 4.45 2a3eA1 SER 270 HB2 -0.37 -0.20 -0.00 -0.04 3.95 3.34 2a3eA1 SER 270 HB3 -0.16 0.09 -0.36 -0.04 3.93 3.46 2a3eA1 THR 271 H 0.00 0.40 -0.37 -0.55 8.28 7.77 2a3eA1 THR 271 HA 0.12 0.18 1.00 -0.75 4.39 4.93 2a3eA1 THR 271 HB 0.07 0.15 0.14 -0.04 4.32 4.64 2a3eA1 THR 271 HG23 0.17 -0.01 -0.07 -0.04 1.22 1.28 2a3eA1 PRO 272 HA -0.18 0.06 0.45 -0.51 4.44 4.26 2a3eA1 PRO 272 HB2 -0.20 -0.01 0.02 -0.04 2.28 2.05 2a3eA1 PRO 272 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 2a3eA1 PRO 272 HG2 0.36 0.14 0.02 -0.04 2.03 2.51 2a3eA1 PRO 272 HG3 0.15 -0.00 0.03 -0.04 2.03 2.17 2a3eA1 PRO 272 HD2 0.09 0.17 -0.15 -0.04 3.68 3.75 2a3eA1 PRO 272 HD3 -0.00 0.25 -0.24 -0.04 3.65 3.62 2a3eA1 PHE 273 H 0.10 0.18 -0.32 -0.55 8.34 7.75 2a3eA1 PHE 273 HA -0.18 0.15 0.68 -0.75 4.62 4.52 2a3eA1 PHE 273 HB2 -0.80 -0.03 -0.14 -0.04 3.15 2.14 2a3eA1 PHE 273 HB3 -0.73 -0.02 -0.01 -0.04 3.06 2.27 2a3eA1 PHE 273 HD2 -0.07 0.05 -0.03 -0.04 7.28 7.19 2a3eA1 PHE 273 HE2 0.02 -0.05 0.00 -0.04 7.38 7.31 2a3eA1 PHE 273 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24 2a3eA1 ASN 274 H -0.14 0.30 0.12 -0.55 8.53 8.27 2a3eA1 ASN 274 HA 0.04 0.31 0.33 -0.75 4.76 4.69 2a3eA1 ASN 274 HB2 0.02 0.05 -0.48 -0.04 2.88 2.44 2a3eA1 ASN 274 HB3 0.02 0.11 -0.48 -0.04 2.79 2.41 2a3eA1 ASN 274 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 2a3eA1 ASN 274 HD22 -0.02 0.11 -0.22 -0.04 7.74 7.56 2a3eA1 THR 275 H 0.08 0.52 0.25 -0.55 8.28 8.58 2a3eA1 THR 275 HA 0.12 0.04 0.48 -0.75 4.39 4.27 2a3eA1 THR 275 HB -0.07 0.01 0.21 -0.04 4.32 4.42 2a3eA1 THR 275 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 2a3eA1 GLN 276 H -0.04 0.59 0.08 -0.55 8.47 8.55 2a3eA1 GLN 276 HA 0.14 0.07 0.41 -0.75 4.36 4.23 2a3eA1 GLN 276 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 2a3eA1 GLN 276 HB3 0.13 -0.08 0.13 -0.04 2.02 2.16 2a3eA1 GLN 276 HG2 0.28 -0.00 -0.01 -0.04 2.40 2.63 2a3eA1 GLN 276 HG3 0.14 -0.03 -0.17 -0.04 2.39 2.29 2a3eA1 GLN 276 HE21 0.11 0.07 -0.01 -0.04 6.97 7.10 2a3eA1 GLN 276 HE22 0.10 -0.05 -0.01 -0.04 7.69 7.69 2a3eA1 THR 277 H 0.04 0.14 -0.22 -0.55 8.28 7.69 2a3eA1 THR 277 HA 0.03 0.05 0.38 -0.75 4.39 4.09 2a3eA1 THR 277 HB 0.00 0.12 0.12 -0.04 4.32 4.52 2a3eA1 THR 277 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2a3eA1 ALA 278 H 0.04 0.26 -0.24 -0.55 8.40 7.92 2a3eA1 ALA 278 HA 0.05 0.02 0.44 -0.75 4.34 4.09 2a3eA1 ALA 278 HB3 0.12 0.09 0.14 -0.04 1.41 1.73 2a3eA1 LEU 279 H 0.09 0.56 -0.01 -0.55 8.37 8.46 2a3eA1 LEU 279 HA 0.09 0.01 0.41 -0.75 4.35 4.10 2a3eA1 LEU 279 HB2 0.07 0.06 0.14 -0.04 1.64 1.87 2a3eA1 LEU 279 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 2a3eA1 LEU 279 HG 0.06 0.08 0.03 -0.04 1.64 1.78 2a3eA1 LEU 279 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2a3eA1 LEU 279 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 2a3eA1 ASP 280 H 0.05 0.54 -0.23 -0.55 8.40 8.21 2a3eA1 ASP 280 HA 0.02 0.02 0.46 -0.75 4.63 4.37 2a3eA1 ASP 280 HB2 0.02 0.14 0.17 -0.04 2.71 2.99 2a3eA1 ASP 280 HB3 0.01 -0.05 0.03 -0.04 2.70 2.64 2a3eA1 LEU 281 H 0.00 0.44 -0.15 -0.55 8.37 8.11 2a3eA1 LEU 281 HA -0.07 0.01 0.41 -0.75 4.35 3.95 2a3eA1 LEU 281 HB2 -0.12 0.17 0.17 -0.04 1.64 1.81 2a3eA1 LEU 281 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.31 2a3eA1 LEU 281 HG -0.04 0.10 0.08 -0.04 1.64 1.74 2a3eA1 LEU 281 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 2a3eA1 LEU 281 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2a3eA1 TYR 282 H 0.06 0.52 -0.09 -0.55 8.29 8.24 2a3eA1 TYR 282 HA -0.22 0.01 0.38 -0.75 4.56 3.98 2a3eA1 TYR 282 HB2 -0.17 0.06 0.13 -0.04 3.06 3.03 2a3eA1 TYR 282 HB3 -0.31 0.03 -0.12 -0.04 2.98 2.54 2a3eA1 TYR 282 HD2 -0.51 0.12 -0.12 -0.04 7.15 6.60 2a3eA1 TYR 282 HE2 -0.44 0.02 -0.07 -0.04 6.85 6.33 2a3eA1 ARG 283 H 0.02 0.60 -0.09 -0.55 8.46 8.43 2a3eA1 ARG 283 HA -0.03 0.33 0.49 -0.75 4.34 4.37 2a3eA1 ARG 283 HB2 -0.01 0.05 0.17 -0.04 1.90 2.06 2a3eA1 ARG 283 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2a3eA1 ARG 283 HG2 -0.04 0.02 0.03 -0.04 1.67 1.64 2a3eA1 ARG 283 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 2a3eA1 ARG 283 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 2a3eA1 ARG 283 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.14 2a3eA1 ALA 284 H -0.03 0.62 -0.07 -0.55 8.40 8.38 2a3eA1 ALA 284 HA -0.02 0.01 0.42 -0.75 4.34 3.99 2a3eA1 ALA 284 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 2a3eA1 GLY 285 H -0.07 0.36 -0.55 -0.55 8.43 7.62 2a3eA1 GLY 285 HA2 -0.06 -0.01 0.43 -0.51 4.01 3.86 2a3eA1 GLY 285 HA3 -0.10 0.01 0.31 -0.51 4.01 3.71 2a3eA1 GLY 286 H -0.04 0.47 -0.72 -0.55 8.43 7.59 2a3eA1 GLY 286 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2a3eA1 GLY 286 HA3 -0.01 0.05 0.67 -0.51 4.01 4.20 2a3eA1 VAL 287 H -0.07 0.58 -0.02 -0.55 8.24 8.18 2a3eA1 VAL 287 HA 0.01 0.16 0.65 -0.75 4.13 4.19 2a3eA1 VAL 287 HB -0.20 -0.06 -0.13 -0.04 2.12 1.69 2a3eA1 VAL 287 HG13 -0.45 0.02 -0.21 -0.04 0.97 0.28 2a3eA1 VAL 287 HG23 -0.33 -0.01 -0.17 -0.04 0.95 0.40 2a3eA1 PRO 288 HA -0.02 0.08 0.54 -0.51 4.44 4.53 2a3eA1 PRO 288 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 2a3eA1 PRO 288 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2a3eA1 PRO 288 HG2 0.06 -0.03 0.03 -0.04 2.03 2.05 2a3eA1 PRO 288 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 2a3eA1 PRO 288 HD2 0.09 0.06 0.18 -0.04 3.68 3.96 2a3eA1 PRO 288 HD3 0.04 0.28 0.18 -0.04 3.65 4.11 2a3eA1 ALA 289 H -0.03 0.16 0.18 -0.55 8.40 8.17 2a3eA1 ALA 289 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 2a3eA1 ALA 289 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 2a3eA1 ASN 290 H -0.01 0.02 -0.19 -0.55 8.53 7.81 2a3eA1 ASN 290 HA -0.00 0.21 0.19 -0.75 4.76 4.40 2a3eA1 ASN 290 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 2a3eA1 ASN 290 HB3 -0.03 0.07 0.07 -0.04 2.79 2.86 2a3eA1 ASN 290 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 2a3eA1 ASN 290 HD22 -0.02 0.02 0.01 -0.04 7.74 7.72 2a3eA1 LYS 291 H 0.03 0.48 -0.57 -0.55 8.42 7.81 2a3eA1 LYS 291 HA 0.14 0.26 0.93 -0.75 4.32 4.89 2a3eA1 LYS 291 HB2 0.18 0.07 -0.01 -0.04 1.87 2.07 2a3eA1 LYS 291 HB3 0.36 -0.12 0.09 -0.04 1.79 2.08 2a3eA1 LYS 291 HG2 0.15 0.17 0.02 -0.04 1.46 1.77 2a3eA1 LYS 291 HG3 0.10 -0.12 -0.20 -0.04 1.46 1.20 2a3eA1 LYS 291 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 2a3eA1 LYS 291 HD3 0.16 -0.07 -0.02 -0.04 1.68 1.71 2a3eA1 LYS 291 HE2 0.30 -0.21 -0.23 -0.04 2.99 2.82 2a3eA1 LYS 291 HE3 0.17 0.21 -0.10 -0.04 2.99 3.24 2a3eA1 ILE 292 H 0.01 0.58 0.01 -0.55 8.25 8.29 2a3eA1 ILE 292 HA 0.06 0.10 0.96 -0.75 4.18 4.56 2a3eA1 ILE 292 HB -0.11 0.07 0.23 -0.04 1.89 2.04 2a3eA1 ILE 292 HG12 -0.44 -0.05 -0.17 -0.04 1.49 0.79 2a3eA1 ILE 292 HG13 -0.15 0.19 -0.18 -0.04 1.21 1.03 2a3eA1 ILE 292 HG23 -0.26 -0.03 -0.15 -0.04 0.93 0.44 2a3eA1 ILE 292 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.44 2a3eA1 VAL 293 H 0.11 0.77 0.27 -0.55 8.24 8.84 2a3eA1 VAL 293 HA -0.05 0.09 0.43 -0.75 4.13 3.85 2a3eA1 VAL 293 HB 0.10 -0.07 -0.04 -0.04 2.12 2.07 2a3eA1 VAL 293 HG13 -0.10 -0.04 -0.69 -0.04 0.97 0.10 2a3eA1 VAL 293 HG23 -0.18 0.04 -0.36 -0.04 0.95 0.41 2a3eA1 LEU 294 H -0.09 0.65 0.20 -0.55 8.37 8.59 2a3eA1 LEU 294 HA -0.06 0.03 0.62 -0.75 4.35 4.19 2a3eA1 LEU 294 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 2a3eA1 LEU 294 HB3 -0.09 0.07 0.30 -0.04 1.64 1.88 2a3eA1 LEU 294 HG -0.06 0.07 -0.23 -0.04 1.64 1.38 2a3eA1 LEU 294 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2a3eA1 LEU 294 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 2a3eA1 GLY 295 H -0.05 0.37 0.36 -0.55 8.43 8.56 2a3eA1 GLY 295 HA2 -0.03 0.08 0.53 -0.51 4.01 4.08 2a3eA1 GLY 295 HA3 0.07 0.01 0.30 -0.51 4.01 3.89 2a3eA1 MET 296 H -0.01 0.51 0.38 -0.55 8.47 8.80 2a3eA1 MET 296 HA 0.14 0.22 0.80 -0.75 4.52 4.92 2a3eA1 MET 296 HB2 -0.27 -0.02 0.07 -0.04 2.15 1.89 2a3eA1 MET 296 HB3 0.09 -0.02 0.04 -0.04 2.03 2.10 2a3eA1 MET 296 HG2 -0.03 0.06 -0.02 -0.04 2.63 2.61 2a3eA1 MET 296 HG3 -0.17 0.09 -0.57 -0.04 2.56 1.87 2a3eA1 MET 296 HE3 -0.43 0.03 -0.02 -0.04 2.10 1.65 2a3eA1 PRO 297 HA -0.23 0.11 0.78 -0.51 4.44 4.59 2a3eA1 PRO 297 HB2 -1.08 0.07 0.20 -0.04 2.28 1.43 2a3eA1 PRO 297 HB3 -0.88 -0.02 0.11 -0.04 2.02 1.20 2a3eA1 PRO 297 HG2 -0.14 -0.04 0.23 -0.04 2.03 2.04 2a3eA1 PRO 297 HG3 -0.16 -0.00 0.12 -0.04 2.03 1.95 2a3eA1 PRO 297 HD2 0.01 0.11 0.27 -0.04 3.68 4.03 2a3eA1 PRO 297 HD3 0.10 0.27 0.19 -0.04 3.65 4.17 2a3eA1 LEU 298 H 0.15 0.57 0.33 -0.55 8.37 8.87 2a3eA1 LEU 298 HA 0.06 0.18 0.76 -0.75 4.35 4.59 2a3eA1 LEU 298 HB2 0.16 -0.02 -0.09 -0.04 1.64 1.65 2a3eA1 LEU 298 HB3 0.11 -0.08 0.03 -0.04 1.64 1.67 2a3eA1 LEU 298 HG 0.29 0.03 -0.27 -0.04 1.64 1.65 2a3eA1 LEU 298 HD13 -0.07 -0.02 -0.28 -0.04 0.93 0.52 2a3eA1 LEU 298 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 2a3eA1 TYR 299 H -0.33 0.16 -0.11 -0.55 8.29 7.46 2a3eA1 TYR 299 HA 0.20 0.15 0.90 -0.75 4.56 5.05 2a3eA1 TYR 299 HB2 0.16 0.05 0.05 -0.04 3.06 3.28 2a3eA1 TYR 299 HB3 0.17 -0.06 -0.10 -0.04 2.98 2.94 2a3eA1 TYR 299 HD2 0.15 0.06 -0.15 -0.04 7.15 7.17 2a3eA1 TYR 299 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2a3eA1 GLY 300 H 0.37 0.58 0.35 -0.55 8.43 9.19 2a3eA1 GLY 300 HA2 0.23 0.39 1.14 -0.51 4.01 5.26 2a3eA1 GLY 300 HA3 0.31 -0.05 0.18 -0.51 4.01 3.94 2a3eA1 ARG 301 H 0.19 0.52 0.42 -0.55 8.46 9.04 2a3eA1 ARG 301 HA 0.08 0.42 1.24 -0.75 4.34 5.32 2a3eA1 ARG 301 HB2 0.04 -0.03 0.31 -0.04 1.90 2.18 2a3eA1 ARG 301 HB3 -0.22 0.02 0.21 -0.04 1.80 1.77 2a3eA1 ARG 301 HG2 0.17 0.05 0.04 -0.04 1.67 1.88 2a3eA1 ARG 301 HG3 0.27 -0.09 -0.02 -0.04 1.67 1.79 2a3eA1 ARG 301 HD2 0.18 0.15 0.17 -0.04 3.22 3.68 2a3eA1 ARG 301 HD3 0.03 -0.08 0.15 -0.04 3.22 3.28 2a3eA1 SER 302 H -0.04 0.53 0.33 -0.55 8.46 8.73 2a3eA1 SER 302 HA -0.21 0.23 1.16 -0.75 4.49 4.91 2a3eA1 SER 302 HB2 -0.81 -0.00 0.00 -0.04 3.95 3.09 2a3eA1 SER 302 HB3 -0.02 -0.13 -0.07 -0.04 3.93 3.67 2a3eA1 PHE 303 H -0.30 0.63 0.36 -0.55 8.34 8.48 2a3eA1 PHE 303 HA -0.20 0.15 0.83 -0.75 4.62 4.64 2a3eA1 PHE 303 HB2 -0.21 -0.07 0.09 -0.04 3.15 2.92 2a3eA1 PHE 303 HB3 -0.39 0.08 -0.01 -0.04 3.06 2.70 2a3eA1 PHE 303 HD2 -1.00 0.04 -0.14 -0.04 7.28 6.14 2a3eA1 PHE 303 HE2 -0.33 0.14 -0.08 -0.04 7.38 7.07 2a3eA1 PHE 303 HZ -0.22 -0.06 -0.43 -0.04 7.32 6.57 2a3eA1 ALA 304 H 0.27 0.73 0.21 -0.55 8.40 9.05 2a3eA1 ALA 304 HA 0.36 0.08 0.82 -0.75 4.34 4.85 2a3eA1 ALA 304 HB3 0.36 0.02 -0.11 -0.04 1.41 1.63 2a3eA1 ASN 305 H 0.23 0.19 0.15 -0.55 8.53 8.56 2a3eA1 ASN 305 HA 0.14 0.05 0.38 -0.75 4.76 4.57 2a3eA1 ASN 305 HB2 0.13 0.03 0.07 -0.04 2.88 3.06 2a3eA1 ASN 305 HB3 0.09 -0.02 0.17 -0.04 2.79 2.99 2a3eA1 ASN 305 HD21 0.10 -0.09 -0.00 -0.04 7.03 7.00 2a3eA1 ASN 305 HD22 0.12 0.37 0.00 -0.04 7.74 8.19 2a3eA1 THR 306 H 0.20 0.59 0.11 -0.55 8.28 8.63 2a3eA1 THR 306 HA 0.12 0.34 1.07 -0.75 4.39 5.17 2a3eA1 THR 306 HB 0.20 0.01 -0.25 -0.04 4.32 4.24 2a3eA1 THR 306 HG23 0.14 -0.01 -0.21 -0.04 1.22 1.10 2a3eA1 ASP 307 H 0.04 0.23 0.12 -0.55 8.40 8.25 2a3eA1 ASP 307 HA 0.11 0.10 0.54 -0.75 4.63 4.63 2a3eA1 ASP 307 HB2 -0.02 0.02 0.05 -0.04 2.71 2.71 2a3eA1 ASP 307 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 2a3eA1 GLY 308 H -0.09 0.21 -0.15 -0.55 8.43 7.85 2a3eA1 GLY 308 HA2 -0.41 0.01 0.10 -0.51 4.01 3.20 2a3eA1 GLY 308 HA3 -0.31 0.15 0.44 -0.51 4.01 3.79 2a3eA1 PRO 309 HA -0.49 -0.03 0.23 -0.51 4.44 3.64 2a3eA1 PRO 309 HB2 -0.32 0.04 -0.06 -0.04 2.28 1.90 2a3eA1 PRO 309 HB3 -0.81 -0.01 -0.05 -0.04 2.02 1.10 2a3eA1 PRO 309 HG2 -0.81 0.03 -0.05 -0.04 2.03 1.16 2a3eA1 PRO 309 HG3 -1.19 0.02 -0.08 -0.04 2.03 0.75 2a3eA1 PRO 309 HD2 -0.32 0.14 0.08 -0.04 3.68 3.54 2a3eA1 PRO 309 HD3 -0.50 0.11 0.08 -0.04 3.65 3.31 2a3eA1 GLY 310 H -0.37 0.34 -0.16 -0.55 8.43 7.69 2a3eA1 GLY 310 HA2 -0.17 0.30 0.10 -0.51 4.01 3.73 2a3eA1 GLY 310 HA3 -0.14 -0.10 0.24 -0.51 4.01 3.50 2a3eA1 LYS 311 H -0.18 0.11 0.02 -0.55 8.42 7.81 2a3eA1 LYS 311 HA -0.05 0.21 0.89 -0.75 4.32 4.62 2a3eA1 LYS 311 HB2 -0.08 0.00 0.02 -0.04 1.87 1.77 2a3eA1 LYS 311 HB3 -0.03 0.02 0.12 -0.04 1.79 1.86 2a3eA1 LYS 311 HG2 -0.12 0.13 -0.73 -0.04 1.46 0.71 2a3eA1 LYS 311 HG3 -0.09 -0.13 -0.27 -0.04 1.46 0.93 2a3eA1 LYS 311 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 2a3eA1 LYS 311 HD3 -0.06 0.17 -0.05 -0.04 1.68 1.70 2a3eA1 LYS 311 HE2 -0.07 0.05 -0.15 -0.04 2.99 2.77 2a3eA1 LYS 311 HE3 -0.06 -0.05 -0.13 -0.04 2.99 2.71 2a3eA1 PRO 312 HA 0.04 0.13 0.57 -0.51 4.44 4.67 2a3eA1 PRO 312 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 2a3eA1 PRO 312 HB3 -0.02 0.07 0.16 -0.04 2.02 2.19 2a3eA1 PRO 312 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2a3eA1 PRO 312 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 2a3eA1 PRO 312 HD2 -0.01 0.06 0.24 -0.04 3.68 3.94 2a3eA1 PRO 312 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2a3eA1 TYR 313 H -0.11 0.29 0.31 -0.55 8.29 8.23 2a3eA1 TYR 313 HA 0.06 0.36 0.59 -0.75 4.56 4.81 2a3eA1 TYR 313 HB2 0.14 0.16 -0.01 -0.04 3.06 3.32 2a3eA1 TYR 313 HB3 0.04 -0.04 -0.22 -0.04 2.98 2.72 2a3eA1 TYR 313 HD2 0.06 0.09 -0.13 -0.04 7.15 7.13 2a3eA1 TYR 313 HE2 0.06 -0.04 -0.39 -0.04 6.85 6.45 2a3eA1 ASN 314 H 0.22 0.73 0.13 -0.55 8.53 9.06 2a3eA1 ASN 314 HA -0.14 0.08 0.81 -0.75 4.76 4.76 2a3eA1 ASN 314 HB2 -0.01 0.06 -0.06 -0.04 2.88 2.83 2a3eA1 ASN 314 HB3 0.06 0.01 0.12 -0.04 2.79 2.93 2a3eA1 ASN 314 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 2a3eA1 ASN 314 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2a3eA1 GLY 315 H 0.04 0.16 0.06 -0.55 8.43 8.15 2a3eA1 GLY 315 HA2 0.14 0.02 0.41 -0.51 4.01 4.07 2a3eA1 GLY 315 HA3 0.14 0.12 0.65 -0.51 4.01 4.41 2a3eA1 VAL 316 H 0.13 0.13 0.20 -0.55 8.24 8.15 2a3eA1 VAL 316 HA 0.10 0.11 0.88 -0.75 4.13 4.47 2a3eA1 VAL 316 HB -0.11 0.08 0.24 -0.04 2.12 2.29 2a3eA1 VAL 316 HG13 -0.09 -0.03 -0.07 -0.04 0.97 0.74 2a3eA1 VAL 316 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2a3eA1 GLY 317 H 0.19 -0.02 0.06 -0.55 8.43 8.12 2a3eA1 GLY 317 HA2 0.18 0.03 0.32 -0.51 4.01 4.02 2a3eA1 GLY 317 HA3 0.43 0.10 0.43 -0.51 4.01 4.46 2a3eA1 GLN 318 H 0.23 0.09 0.10 -0.55 8.47 8.35 2a3eA1 GLN 318 HA -0.07 0.09 0.48 -0.75 4.36 4.11 2a3eA1 GLN 318 HB2 0.17 0.03 0.08 -0.04 2.15 2.38 2a3eA1 GLN 318 HB3 -0.12 0.00 0.18 -0.04 2.02 2.04 2a3eA1 GLN 318 HG2 0.05 -0.07 0.04 -0.04 2.40 2.38 2a3eA1 GLN 318 HG3 0.03 0.06 0.03 -0.04 2.39 2.47 2a3eA1 GLN 318 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.89 2a3eA1 GLN 318 HE22 0.03 -0.09 -0.16 -0.04 7.69 7.42 2a3eA1 GLY 319 H -0.56 0.40 0.12 -0.55 8.43 7.84 2a3eA1 GLY 319 HA2 -3.08 0.06 0.29 -0.51 4.01 0.77 2a3eA1 GLY 319 HA3 -0.94 0.25 0.35 -0.51 4.01 3.16 2a3eA1 SER 320 H -0.78 0.43 0.41 -0.55 8.46 7.98 2a3eA1 SER 320 HA -0.60 0.12 0.51 -0.75 4.49 3.77 2a3eA1 SER 320 HB2 -0.44 -0.05 0.19 -0.04 3.95 3.61 2a3eA1 SER 320 HB3 -0.97 0.10 0.10 -0.04 3.93 3.12 2a3eA1 TRP 321 H -0.24 0.01 0.06 -0.55 7.97 7.26 2a3eA1 TRP 321 HA -0.05 0.28 0.91 -0.75 4.62 4.99 2a3eA1 TRP 321 HB2 -0.00 -0.03 -0.05 -0.04 3.23 3.11 2a3eA1 TRP 321 HB3 0.02 -0.00 0.05 -0.04 3.23 3.26 2a3eA1 TRP 321 HD1 0.02 -0.04 -0.07 -0.04 7.22 7.09 2a3eA1 TRP 321 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 2a3eA1 TRP 321 HE3 0.03 -0.03 0.03 -0.04 7.59 7.58 2a3eA1 TRP 321 HZ2 0.03 0.07 -0.04 -0.04 7.44 7.46 2a3eA1 TRP 321 HZ3 0.05 -0.01 -0.07 -0.04 7.13 7.06 2a3eA1 TRP 321 HH2 0.05 0.20 -0.12 -0.04 7.19 7.27 2a3eA1 GLU 322 H -0.13 0.15 0.09 -0.55 8.60 8.17 2a3eA1 GLU 322 HA -0.05 0.14 0.52 -0.75 4.29 4.15 2a3eA1 GLU 322 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 2a3eA1 GLU 322 HB3 0.01 0.08 -0.06 -0.04 1.99 1.98 2a3eA1 GLU 322 HG2 0.03 -0.13 -0.08 -0.04 2.34 2.11 2a3eA1 GLU 322 HG3 -0.07 0.08 -0.15 -0.04 2.34 2.16 2a3eA1 ASN 323 H -0.09 0.13 0.06 -0.55 8.53 8.09 2a3eA1 ASN 323 HA -0.23 -0.02 -0.04 -0.75 4.76 3.71 2a3eA1 ASN 323 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.83 2a3eA1 ASN 323 HB3 -0.04 0.28 0.07 -0.04 2.79 3.06 2a3eA1 ASN 323 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 2a3eA1 ASN 323 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2a3eA1 GLY 324 H -0.16 0.78 -0.01 -0.55 8.43 8.49 2a3eA1 GLY 324 HA2 0.02 0.24 0.41 -0.51 4.01 4.17 2a3eA1 GLY 324 HA3 -0.09 -0.01 0.54 -0.51 4.01 3.94 2a3eA1 VAL 325 H -0.38 0.34 -0.20 -0.55 8.24 7.45 2a3eA1 VAL 325 HA 0.04 0.42 1.23 -0.75 4.13 5.07 2a3eA1 VAL 325 HB -0.12 -0.05 0.07 -0.04 2.12 1.99 2a3eA1 VAL 325 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2a3eA1 VAL 325 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 2a3eA1 TRP 326 H 0.33 0.65 0.36 -0.55 7.97 8.77 2a3eA1 TRP 326 HA 0.01 -0.06 1.09 -0.75 4.62 4.90 2a3eA1 TRP 326 HB2 0.02 -0.01 -0.04 -0.04 3.23 3.15 2a3eA1 TRP 326 HB3 -0.02 0.10 -0.05 -0.04 3.23 3.22 2a3eA1 TRP 326 HD1 0.04 0.06 -0.30 -0.04 7.22 6.98 2a3eA1 TRP 326 HE1 0.24 0.12 -0.17 -0.04 10.20 10.34 2a3eA1 TRP 326 HE3 -0.08 0.02 -0.07 -0.04 7.59 7.41 2a3eA1 TRP 326 HZ2 0.09 -0.04 -0.28 -0.04 7.44 7.17 2a3eA1 TRP 326 HZ3 -0.11 0.07 -0.17 -0.04 7.13 6.89 2a3eA1 TRP 326 HH2 -0.08 -0.01 -0.16 -0.04 7.19 6.90 2a3eA1 ASP 327 H 0.20 0.10 0.20 -0.55 8.40 8.35 2a3eA1 ASP 327 HA 0.27 0.10 0.63 -0.75 4.63 4.87 2a3eA1 ASP 327 HB2 0.15 -0.02 0.14 -0.04 2.71 2.94 2a3eA1 ASP 327 HB3 0.16 0.09 0.14 -0.04 2.70 3.06 2a3eA1 TYR 328 H 0.28 0.67 0.42 -0.55 8.29 9.11 2a3eA1 TYR 328 HA -0.06 -0.01 0.32 -0.75 4.56 4.05 2a3eA1 TYR 328 HB2 0.08 -0.07 -0.13 -0.04 3.06 2.90 2a3eA1 TYR 328 HB3 0.05 0.17 0.16 -0.04 2.98 3.32 2a3eA1 TYR 328 HD2 0.05 -0.09 0.03 -0.04 7.15 7.10 2a3eA1 TYR 328 HE2 0.09 -0.06 0.06 -0.04 6.85 6.89 2a3eA1 LYS 329 H 0.05 0.35 -0.15 -0.55 8.42 8.11 2a3eA1 LYS 329 HA -0.37 0.06 0.29 -0.75 4.32 3.53 2a3eA1 LYS 329 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.76 2a3eA1 LYS 329 HB3 -0.02 0.16 -0.39 -0.04 1.79 1.49 2a3eA1 LYS 329 HG2 0.07 -0.11 -0.03 -0.04 1.46 1.36 2a3eA1 LYS 329 HG3 0.03 -0.03 -0.22 -0.04 1.46 1.20 2a3eA1 LYS 329 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2a3eA1 LYS 329 HD3 0.03 0.23 -0.05 -0.04 1.68 1.85 2a3eA1 LYS 329 HE2 0.11 -0.01 0.10 -0.04 2.99 3.14 2a3eA1 LYS 329 HE3 0.18 -0.11 -0.00 -0.04 2.99 3.02 2a3eA1 ALA 330 H -0.04 0.35 -0.61 -0.55 8.40 7.55 2a3eA1 ALA 330 HA -0.07 0.16 0.62 -0.75 4.34 4.29 2a3eA1 ALA 330 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 2a3eA1 LEU 331 H -0.28 0.57 -0.34 -0.55 8.37 7.77 2a3eA1 LEU 331 HA -0.23 0.06 0.62 -0.75 4.35 4.05 2a3eA1 LEU 331 HB2 -0.64 0.09 -0.05 -0.04 1.64 0.99 2a3eA1 LEU 331 HB3 -0.84 -0.11 -0.12 -0.04 1.64 0.53 2a3eA1 LEU 331 HG -0.17 0.18 -0.28 -0.04 1.64 1.32 2a3eA1 LEU 331 HD13 -0.41 -0.04 -0.27 -0.04 0.93 0.18 2a3eA1 LEU 331 HD23 -0.30 0.01 -0.33 -0.04 0.89 0.24 2a3eA1 PRO 332 HA -0.13 -0.06 0.27 -0.51 4.44 4.01 2a3eA1 PRO 332 HB2 0.01 0.12 -0.11 -0.04 2.28 2.25 2a3eA1 PRO 332 HB3 0.14 -0.06 -0.05 -0.04 2.02 2.00 2a3eA1 PRO 332 HG2 -0.02 0.07 -0.02 -0.04 2.03 2.01 2a3eA1 PRO 332 HG3 0.03 -0.03 0.02 -0.04 2.03 2.00 2a3eA1 PRO 332 HD2 -0.02 0.13 0.22 -0.04 3.68 3.97 2a3eA1 PRO 332 HD3 0.09 0.02 0.20 -0.04 3.65 3.92 2a3eA1 GLN 333 H -0.13 -0.01 0.04 -0.55 8.47 7.82 2a3eA1 GLN 333 HA -0.15 0.25 0.62 -0.75 4.36 4.33 2a3eA1 GLN 333 HB2 -0.18 -0.07 -0.03 -0.04 2.15 1.83 2a3eA1 GLN 333 HB3 -0.22 0.04 0.05 -0.04 2.02 1.84 2a3eA1 GLN 333 HG2 -0.35 0.15 -0.02 -0.04 2.40 2.13 2a3eA1 GLN 333 HG3 -0.38 -0.10 -0.07 -0.04 2.39 1.81 2a3eA1 GLN 333 HE21 -0.54 -0.02 -0.13 -0.04 6.97 6.24 2a3eA1 GLN 333 HE22 -0.23 -0.02 -0.12 -0.04 7.69 7.28 2a3eA1 ALA 334 H -0.10 0.12 0.15 -0.55 8.40 8.01 2a3eA1 ALA 334 HA -0.06 0.06 0.40 -0.75 4.34 3.99 2a3eA1 ALA 334 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 2a3eA1 GLY 335 H -0.04 0.16 0.16 -0.55 8.43 8.16 2a3eA1 GLY 335 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2a3eA1 GLY 335 HA3 -0.05 0.10 0.58 -0.51 4.01 4.13 2a3eA1 ALA 336 H -0.04 0.58 -0.30 -0.55 8.40 8.09 2a3eA1 ALA 336 HA -0.00 0.19 0.84 -0.75 4.34 4.61 2a3eA1 ALA 336 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.22 2a3eA1 THR 337 H 0.06 0.61 0.38 -0.55 8.28 8.78 2a3eA1 THR 337 HA -0.07 0.16 0.94 -0.75 4.39 4.66 2a3eA1 THR 337 HB 0.05 0.00 0.19 -0.04 4.32 4.51 2a3eA1 THR 337 HG23 -0.32 0.03 -0.04 -0.04 1.22 0.84 2a3eA1 GLU 338 H -0.15 0.16 0.19 -0.55 8.60 8.25 2a3eA1 GLU 338 HA -0.12 0.18 0.81 -0.75 4.29 4.40 2a3eA1 GLU 338 HB2 -0.03 0.01 0.12 -0.04 2.09 2.16 2a3eA1 GLU 338 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 2a3eA1 GLU 338 HG2 -0.09 -0.00 -0.05 -0.04 2.34 2.16 2a3eA1 GLU 338 HG3 0.12 -0.02 -0.10 -0.04 2.34 2.30 2a3eA1 HIS 339 H -0.31 0.80 0.49 -0.55 8.41 8.83 2a3eA1 HIS 339 HA -0.16 0.15 0.94 -0.75 4.63 4.81 2a3eA1 HIS 339 HB2 -1.22 -0.02 0.06 -0.04 3.26 2.04 2a3eA1 HIS 339 HB3 -0.29 0.02 0.01 -0.04 3.20 2.90 2a3eA1 HIS 339 HD2 -0.29 0.01 -0.11 -0.04 6.97 6.53 2a3eA1 HIS 339 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2a3eA1 VAL 340 H -0.01 0.23 0.20 -0.55 8.24 8.12 2a3eA1 VAL 340 HA -0.02 0.19 1.17 -0.75 4.13 4.71 2a3eA1 VAL 340 HB -0.01 0.03 0.11 -0.04 2.12 2.20 2a3eA1 VAL 340 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2a3eA1 VAL 340 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 2a3eA1 LEU 341 H -0.00 0.78 0.25 -0.55 8.37 8.85 2a3eA1 LEU 341 HA 0.02 0.22 0.88 -0.75 4.35 4.72 2a3eA1 LEU 341 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 2a3eA1 LEU 341 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.60 2a3eA1 LEU 341 HG 0.20 -0.02 -0.36 -0.04 1.64 1.42 2a3eA1 LEU 341 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 2a3eA1 LEU 341 HD23 0.08 0.05 -0.05 -0.04 0.89 0.94 2a3eA1 PRO 342 HA 0.00 0.03 0.49 -0.51 4.44 4.46 2a3eA1 PRO 342 HB2 0.01 0.09 -0.01 -0.04 2.28 2.34 2a3eA1 PRO 342 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2a3eA1 PRO 342 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2a3eA1 PRO 342 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2a3eA1 PRO 342 HD2 0.01 0.25 0.09 -0.04 3.68 3.99 2a3eA1 PRO 342 HD3 0.00 0.06 -0.24 -0.04 3.65 3.44 2a3eA1 ASP 343 H 0.01 0.11 -0.23 -0.55 8.40 7.74 2a3eA1 ASP 343 HA 0.01 0.12 0.33 -0.75 4.63 4.34 2a3eA1 ASP 343 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.63 2a3eA1 ASP 343 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 2a3eA1 ILE 344 H 0.00 0.26 -0.27 -0.55 8.25 7.69 2a3eA1 ILE 344 HA 0.18 0.25 1.01 -0.75 4.18 4.86 2a3eA1 ILE 344 HB -0.00 0.12 0.13 -0.04 1.89 2.10 2a3eA1 ILE 344 HG12 -0.09 -0.03 -0.00 -0.04 1.49 1.33 2a3eA1 ILE 344 HG13 -0.15 -0.05 -0.24 -0.04 1.21 0.73 2a3eA1 ILE 344 HG23 0.03 -0.01 -0.35 -0.04 0.93 0.55 2a3eA1 ILE 344 HD13 -0.34 -0.01 -0.07 -0.04 0.88 0.42 2a3eA1 MET 345 H 0.01 0.29 -0.17 -0.55 8.47 8.06 2a3eA1 MET 345 HA -0.03 0.01 0.36 -0.75 4.52 4.10 2a3eA1 MET 345 HB2 -0.17 -0.02 0.17 -0.04 2.15 2.09 2a3eA1 MET 345 HB3 -0.10 0.01 0.20 -0.04 2.03 2.11 2a3eA1 MET 345 HG2 -0.01 0.08 0.03 -0.04 2.63 2.69 2a3eA1 MET 345 HG3 -0.04 -0.01 -0.24 -0.04 2.56 2.23 2a3eA1 MET 345 HE3 0.11 0.02 -0.03 -0.04 2.10 2.15 2a3eA1 ALA 346 H -0.06 0.34 0.06 -0.55 8.40 8.19 2a3eA1 ALA 346 HA -0.05 0.18 0.76 -0.75 4.34 4.47 2a3eA1 ALA 346 HB3 -0.21 0.01 -0.05 -0.04 1.41 1.13 2a3eA1 SER 347 H -0.02 0.35 0.30 -0.55 8.46 8.55 2a3eA1 SER 347 HA 0.01 0.21 0.98 -0.75 4.49 4.94 2a3eA1 SER 347 HB2 -0.17 0.08 0.15 -0.04 3.95 3.97 2a3eA1 SER 347 HB3 -0.07 -0.09 0.02 -0.04 3.93 3.75 2a3eA1 TYR 348 H -0.18 0.61 0.47 -0.55 8.29 8.63 2a3eA1 TYR 348 HA -0.19 0.11 0.76 -0.75 4.56 4.49 2a3eA1 TYR 348 HB2 0.09 0.10 0.12 -0.04 3.06 3.33 2a3eA1 TYR 348 HB3 0.11 -0.00 -0.05 -0.04 2.98 3.00 2a3eA1 TYR 348 HD2 0.15 0.04 -0.30 -0.04 7.15 7.00 2a3eA1 TYR 348 HE2 -0.04 0.00 -0.17 -0.04 6.85 6.61 2a3eA1 SER 349 H 0.32 0.47 0.39 -0.55 8.46 9.09 2a3eA1 SER 349 HA 0.09 0.33 1.06 -0.75 4.49 5.22 2a3eA1 SER 349 HB2 0.15 0.00 -0.07 -0.04 3.95 3.99 2a3eA1 SER 349 HB3 0.41 -0.02 -0.04 -0.04 3.93 4.24 2a3eA1 TYR 350 H 0.23 0.56 0.35 -0.55 8.29 8.88 2a3eA1 TYR 350 HA 0.17 0.31 0.84 -0.75 4.56 5.13 2a3eA1 TYR 350 HB2 0.34 0.01 -0.19 -0.04 3.06 3.18 2a3eA1 TYR 350 HB3 0.23 -0.02 0.04 -0.04 2.98 3.19 2a3eA1 TYR 350 HD2 0.12 -0.04 -0.16 -0.04 7.15 7.02 2a3eA1 TYR 350 HE2 0.06 0.06 -0.23 -0.04 6.85 6.69 2a3eA1 ASP 351 H -0.47 0.58 0.14 -0.55 8.40 8.10 2a3eA1 ASP 351 HA -0.09 0.26 0.95 -0.75 4.63 5.00 2a3eA1 ASP 351 HB2 -0.04 0.04 -0.15 -0.04 2.71 2.53 2a3eA1 ASP 351 HB3 -0.08 -0.10 0.18 -0.04 2.70 2.67 2a3eA1 ALA 352 H -0.07 0.27 0.08 -0.55 8.40 8.14 2a3eA1 ALA 352 HA -0.20 0.13 0.47 -0.75 4.34 3.99 2a3eA1 ALA 352 HB3 0.14 0.04 0.09 -0.04 1.41 1.64 2a3eA1 THR 353 H -0.05 0.08 -0.20 -0.55 8.28 7.56 2a3eA1 THR 353 HA -0.00 0.14 0.42 -0.75 4.39 4.19 2a3eA1 THR 353 HB -0.02 0.04 0.08 -0.04 4.32 4.39 2a3eA1 THR 353 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 2a3eA1 ASN 354 H -0.08 0.11 -0.28 -0.55 8.53 7.74 2a3eA1 ASN 354 HA -0.00 0.27 0.85 -0.75 4.76 5.13 2a3eA1 ASN 354 HB2 -0.02 -0.00 0.13 -0.04 2.88 2.94 2a3eA1 ASN 354 HB3 -0.04 0.03 -0.13 -0.04 2.79 2.61 2a3eA1 ASN 354 HD21 -0.20 -0.01 -0.06 -0.04 7.03 6.72 2a3eA1 ASN 354 HD22 -0.15 0.02 -0.04 -0.04 7.74 7.53 2a3eA1 LYS 355 H -0.11 0.17 -0.01 -0.55 8.42 7.91 2a3eA1 LYS 355 HA -0.18 0.08 0.32 -0.75 4.32 3.79 2a3eA1 LYS 355 HB2 0.10 0.10 -0.14 -0.04 1.87 1.89 2a3eA1 LYS 355 HB3 0.17 -0.05 0.22 -0.04 1.79 2.09 2a3eA1 LYS 355 HG2 0.19 0.05 -0.02 -0.04 1.46 1.64 2a3eA1 LYS 355 HG3 0.07 0.02 -0.20 -0.04 1.46 1.31 2a3eA1 LYS 355 HD2 0.09 -0.02 -0.16 -0.04 1.69 1.55 2a3eA1 LYS 355 HD3 0.13 -0.02 -0.35 -0.04 1.68 1.39 2a3eA1 LYS 355 HE2 0.12 0.02 -0.09 -0.04 2.99 2.99 2a3eA1 LYS 355 HE3 0.08 0.00 -0.08 -0.04 2.99 2.95 2a3eA1 PHE 356 H -0.03 0.15 -0.04 -0.55 8.34 7.86 2a3eA1 PHE 356 HA 0.06 0.23 0.85 -0.75 4.62 5.01 2a3eA1 PHE 356 HB2 -0.06 0.01 -0.06 -0.04 3.15 3.00 2a3eA1 PHE 356 HB3 -0.10 -0.08 0.00 -0.04 3.06 2.84 2a3eA1 PHE 356 HD2 -0.05 -0.04 -0.15 -0.04 7.28 6.99 2a3eA1 PHE 356 HE2 -0.18 -0.05 -0.30 -0.04 7.38 6.81 2a3eA1 PHE 356 HZ 0.45 0.09 -0.12 -0.04 7.32 7.70 2a3eA1 LEU 357 H -0.20 0.67 0.33 -0.55 8.37 8.62 2a3eA1 LEU 357 HA 0.24 0.30 1.01 -0.75 4.35 5.15 2a3eA1 LEU 357 HB2 0.35 0.02 -0.16 -0.04 1.64 1.81 2a3eA1 LEU 357 HB3 0.12 0.00 0.07 -0.04 1.64 1.80 2a3eA1 LEU 357 HG 0.31 0.14 -0.00 -0.04 1.64 2.05 2a3eA1 LEU 357 HD13 -0.24 0.00 -0.28 -0.04 0.93 0.36 2a3eA1 LEU 357 HD23 0.03 -0.03 -0.35 -0.04 0.89 0.50 2a3eA1 ILE 358 H 0.23 0.49 0.27 -0.55 8.25 8.69 2a3eA1 ILE 358 HA 0.07 0.29 0.97 -0.75 4.18 4.75 2a3eA1 ILE 358 HB 0.27 -0.10 -0.00 -0.04 1.89 2.02 2a3eA1 ILE 358 HG12 -0.29 0.10 -0.32 -0.04 1.49 0.93 2a3eA1 ILE 358 HG13 -0.08 -0.04 -0.46 -0.04 1.21 0.59 2a3eA1 ILE 358 HG23 0.21 0.01 -0.39 -0.04 0.93 0.72 2a3eA1 ILE 358 HD13 -0.34 -0.01 -0.20 -0.04 0.88 0.28 2a3eA1 SER 359 H 0.22 0.78 0.31 -0.55 8.46 9.23 2a3eA1 SER 359 HA 0.21 0.18 1.03 -0.75 4.49 5.15 2a3eA1 SER 359 HB2 0.19 0.17 0.24 -0.04 3.95 4.51 2a3eA1 SER 359 HB3 0.23 0.05 0.42 -0.04 3.93 4.58 2a3eA1 TYR 360 H -0.09 0.50 0.32 -0.55 8.29 8.46 2a3eA1 TYR 360 HA 0.03 0.17 0.62 -0.75 4.56 4.63 2a3eA1 TYR 360 HB2 0.13 0.07 -0.11 -0.04 3.06 3.10 2a3eA1 TYR 360 HB3 0.14 -0.07 -0.23 -0.04 2.98 2.78 2a3eA1 TYR 360 HD2 0.18 0.09 -0.47 -0.04 7.15 6.92 2a3eA1 TYR 360 HE2 0.13 -0.01 -0.20 -0.04 6.85 6.73 2a3eA1 ASP 361 H 0.10 0.25 0.14 -0.55 8.40 8.34 2a3eA1 ASP 361 HA -0.07 0.03 0.80 -0.75 4.63 4.64 2a3eA1 ASP 361 HB2 -0.02 0.09 0.14 -0.04 2.71 2.88 2a3eA1 ASP 361 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2a3eA1 ASN 362 H -0.04 0.01 0.14 -0.55 8.53 8.09 2a3eA1 ASN 362 HA 0.22 0.33 0.79 -0.75 4.76 5.35 2a3eA1 ASN 362 HB2 0.15 0.11 0.14 -0.04 2.88 3.24 2a3eA1 ASN 362 HB3 0.11 0.07 -0.05 -0.04 2.79 2.87 2a3eA1 ASN 362 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.89 2a3eA1 ASN 362 HD22 0.00 0.10 -0.05 -0.04 7.74 7.74 2a3eA1 PRO 363 HA 0.03 0.09 0.45 -0.51 4.44 4.50 2a3eA1 PRO 363 HB2 0.06 -0.01 0.06 -0.04 2.28 2.35 2a3eA1 PRO 363 HB3 0.06 0.12 0.05 -0.04 2.02 2.20 2a3eA1 PRO 363 HG2 0.13 0.08 0.08 -0.04 2.03 2.27 2a3eA1 PRO 363 HG3 0.15 0.17 0.00 -0.04 2.03 2.31 2a3eA1 PRO 363 HD2 0.13 0.08 0.19 -0.04 3.68 4.04 2a3eA1 PRO 363 HD3 0.29 0.21 0.19 -0.04 3.65 4.29 2a3eA1 GLN 364 H 0.03 0.14 -0.16 -0.55 8.47 7.94 2a3eA1 GLN 364 HA 0.02 0.14 0.43 -0.75 4.36 4.20 2a3eA1 GLN 364 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2a3eA1 GLN 364 HB3 0.01 -0.06 0.01 -0.04 2.02 1.93 2a3eA1 GLN 364 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 2a3eA1 GLN 364 HG3 0.01 -0.02 -0.18 -0.04 2.39 2.15 2a3eA1 GLN 364 HE21 0.02 0.06 -0.00 -0.04 6.97 7.01 2a3eA1 GLN 364 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2a3eA1 VAL 365 H 0.00 0.07 -0.33 -0.55 8.24 7.44 2a3eA1 VAL 365 HA -0.01 0.04 0.39 -0.75 4.13 3.80 2a3eA1 VAL 365 HB -0.02 0.03 0.12 -0.04 2.12 2.21 2a3eA1 VAL 365 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 2a3eA1 VAL 365 HG23 -0.03 -0.03 -0.23 -0.04 0.95 0.61 2a3eA1 ALA 366 H 0.02 0.40 -0.19 -0.55 8.40 8.08 2a3eA1 ALA 366 HA 0.07 0.04 0.37 -0.75 4.34 4.06 2a3eA1 ALA 366 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 2a3eA1 ASN 367 H 0.03 0.47 -0.20 -0.55 8.53 8.29 2a3eA1 ASN 367 HA 0.04 0.08 0.43 -0.75 4.76 4.56 2a3eA1 ASN 367 HB2 0.03 0.07 0.20 -0.04 2.88 3.13 2a3eA1 ASN 367 HB3 0.03 -0.01 -0.03 -0.04 2.79 2.74 2a3eA1 ASN 367 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 2a3eA1 ASN 367 HD22 0.02 -0.08 -0.01 -0.04 7.74 7.64 2a3eA1 LEU 368 H 0.02 0.54 -0.08 -0.55 8.37 8.30 2a3eA1 LEU 368 HA 0.04 0.03 0.46 -0.75 4.35 4.12 2a3eA1 LEU 368 HB2 -0.00 0.07 0.22 -0.04 1.64 1.89 2a3eA1 LEU 368 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2a3eA1 LEU 368 HG 0.01 0.18 0.07 -0.04 1.64 1.86 2a3eA1 LEU 368 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 2a3eA1 LEU 368 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 2a3eA1 LYS 369 H 0.02 0.64 -0.08 -0.55 8.42 8.45 2a3eA1 LYS 369 HA 0.05 -0.00 0.50 -0.75 4.32 4.11 2a3eA1 LYS 369 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 2a3eA1 LYS 369 HB3 0.02 -0.01 0.08 -0.04 1.79 1.85 2a3eA1 LYS 369 HG2 -0.10 -0.06 0.09 -0.04 1.46 1.35 2a3eA1 LYS 369 HG3 -0.03 0.10 0.10 -0.04 1.46 1.59 2a3eA1 LYS 369 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 2a3eA1 LYS 369 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 2a3eA1 LYS 369 HE2 -0.10 -0.01 0.15 -0.04 2.99 2.99 2a3eA1 LYS 369 HE3 -0.05 0.01 0.12 -0.04 2.99 3.03 2a3eA1 SER 370 H 0.04 0.43 -0.36 -0.55 8.46 8.02 2a3eA1 SER 370 HA -0.01 0.03 0.47 -0.75 4.49 4.22 2a3eA1 SER 370 HB2 0.03 0.13 0.13 -0.04 3.95 4.19 2a3eA1 SER 370 HB3 -0.01 0.02 -0.11 -0.04 3.93 3.79 2a3eA1 GLY 371 H 0.05 0.48 -0.09 -0.55 8.43 8.32 2a3eA1 GLY 371 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 2a3eA1 GLY 371 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 2a3eA1 TYR 372 H 0.16 0.37 -0.29 -0.55 8.29 7.99 2a3eA1 TYR 372 HA 0.01 -0.01 0.43 -0.75 4.56 4.25 2a3eA1 TYR 372 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 2a3eA1 TYR 372 HB3 -0.04 0.20 0.23 -0.04 2.98 3.33 2a3eA1 TYR 372 HD2 -0.02 0.04 0.01 -0.04 7.15 7.13 2a3eA1 TYR 372 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 2a3eA1 ILE 373 H 0.06 0.67 -0.03 -0.55 8.25 8.41 2a3eA1 ILE 373 HA -0.12 -0.06 0.44 -0.75 4.18 3.68 2a3eA1 ILE 373 HB -0.10 0.14 0.21 -0.04 1.89 2.10 2a3eA1 ILE 373 HG12 -0.05 -0.06 0.12 -0.04 1.49 1.46 2a3eA1 ILE 373 HG13 0.02 0.10 0.16 -0.04 1.21 1.45 2a3eA1 ILE 373 HG23 -0.15 -0.03 -0.15 -0.04 0.93 0.56 2a3eA1 ILE 373 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.62 2a3eA1 LYS 374 H -0.03 0.52 -0.25 -0.55 8.42 8.10 2a3eA1 LYS 374 HA 0.12 0.06 0.47 -0.75 4.32 4.22 2a3eA1 LYS 374 HB2 0.02 0.04 0.17 -0.04 1.87 2.06 2a3eA1 LYS 374 HB3 0.06 -0.05 0.04 -0.04 1.79 1.80 2a3eA1 LYS 374 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2a3eA1 LYS 374 HG3 -0.11 0.12 0.08 -0.04 1.46 1.50 2a3eA1 LYS 374 HD2 -0.03 0.07 0.02 -0.04 1.69 1.71 2a3eA1 LYS 374 HD3 0.01 -0.09 -0.00 -0.04 1.68 1.56 2a3eA1 LYS 374 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 2a3eA1 LYS 374 HE3 0.07 -0.06 0.02 -0.04 2.99 2.98 2a3eA1 SER 375 H 0.00 0.63 -0.06 -0.55 8.46 8.49 2a3eA1 SER 375 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 2a3eA1 SER 375 HB2 0.05 0.01 0.15 -0.04 3.95 4.12 2a3eA1 SER 375 HB3 -0.01 0.03 0.23 -0.04 3.93 4.14 2a3eA1 LEU 376 H -0.19 0.61 -0.04 -0.55 8.37 8.21 2a3eA1 LEU 376 HA -0.09 0.10 0.67 -0.75 4.35 4.27 2a3eA1 LEU 376 HB2 -0.32 0.02 0.02 -0.04 1.64 1.33 2a3eA1 LEU 376 HB3 -0.18 -0.06 0.10 -0.04 1.64 1.47 2a3eA1 LEU 376 HG -0.93 0.06 0.03 -0.04 1.64 0.75 2a3eA1 LEU 376 HD13 -0.25 -0.03 -0.01 -0.04 0.93 0.61 2a3eA1 LEU 376 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.61 2a3eA1 GLY 377 H -0.01 0.30 -0.46 -0.55 8.43 7.71 2a3eA1 GLY 377 HA2 0.07 0.06 0.34 -0.51 4.01 3.97 2a3eA1 GLY 377 HA3 -0.00 -0.05 0.43 -0.51 4.01 3.87 2a3eA1 LEU 378 H -0.00 0.34 0.04 -0.55 8.37 8.21 2a3eA1 LEU 378 HA -0.03 0.21 0.39 -0.75 4.35 4.17 2a3eA1 LEU 378 HB2 -0.03 -0.09 0.18 -0.04 1.64 1.65 2a3eA1 LEU 378 HB3 -0.04 0.16 0.29 -0.04 1.64 2.01 2a3eA1 LEU 378 HG -0.18 -0.00 0.00 -0.04 1.64 1.42 2a3eA1 LEU 378 HD13 -0.14 -0.04 -0.00 -0.04 0.93 0.71 2a3eA1 LEU 378 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.70 2a3eA1 GLY 379 H -0.00 0.63 0.21 -0.55 8.43 8.73 2a3eA1 GLY 379 HA2 0.01 0.22 0.46 -0.51 4.01 4.19 2a3eA1 GLY 379 HA3 -0.01 -0.04 -0.01 -0.51 4.01 3.43 2a3eA1 GLY 380 H 0.04 0.14 -0.21 -0.55 8.43 7.85 2a3eA1 GLY 380 HA2 0.07 0.06 0.29 -0.51 4.01 3.92 2a3eA1 GLY 380 HA3 -0.01 0.16 1.06 -0.51 4.01 4.71 2a3eA1 ALA 381 H -0.14 0.70 0.34 -0.55 8.40 8.76 2a3eA1 ALA 381 HA -0.34 0.26 1.00 -0.75 4.34 4.51 2a3eA1 ALA 381 HB3 -0.62 -0.00 0.01 -0.04 1.41 0.75 2a3eA1 MET 382 H -0.55 0.73 0.17 -0.55 8.47 8.27 2a3eA1 MET 382 HA -0.08 0.32 0.84 -0.75 4.52 4.84 2a3eA1 MET 382 HB2 0.05 0.03 -0.31 -0.04 2.15 1.87 2a3eA1 MET 382 HB3 0.02 -0.02 -0.31 -0.04 2.03 1.68 2a3eA1 MET 382 HG2 0.38 0.03 -0.15 -0.04 2.63 2.84 2a3eA1 MET 382 HG3 0.42 -0.04 -0.23 -0.04 2.56 2.68 2a3eA1 MET 382 HE3 0.25 0.01 -0.35 -0.04 2.10 1.96 2a3eA1 TRP 383 H 0.44 0.50 0.32 -0.55 7.97 8.68 2a3eA1 TRP 383 HA 0.22 0.33 1.01 -0.75 4.62 5.44 2a3eA1 TRP 383 HB2 0.10 -0.04 -0.00 -0.04 3.23 3.24 2a3eA1 TRP 383 HB3 0.09 -0.07 -0.13 -0.04 3.23 3.08 2a3eA1 TRP 383 HD1 0.02 0.04 -0.25 -0.04 7.22 7.00 2a3eA1 TRP 383 HE1 0.00 -0.00 -0.19 -0.04 10.20 9.97 2a3eA1 TRP 383 HE3 0.08 0.12 -0.21 -0.04 7.59 7.54 2a3eA1 TRP 383 HZ2 0.03 0.03 -0.09 -0.04 7.44 7.36 2a3eA1 TRP 383 HZ3 0.03 0.02 -0.16 -0.04 7.13 6.99 2a3eA1 TRP 383 HH2 0.05 0.08 -0.05 -0.04 7.19 7.22 2a3eA1 TRP 384 H 0.43 0.47 0.22 -0.55 7.97 8.54 2a3eA1 TRP 384 HA 0.19 0.07 0.89 -0.75 4.62 5.02 2a3eA1 TRP 384 HB2 0.10 0.05 -0.10 -0.04 3.23 3.25 2a3eA1 TRP 384 HB3 0.00 0.01 0.08 -0.04 3.23 3.28 2a3eA1 TRP 384 HD1 0.05 -0.04 -0.29 -0.04 7.22 6.90 2a3eA1 TRP 384 HE1 -0.03 -0.00 -0.10 -0.04 10.20 10.03 2a3eA1 TRP 384 HE3 -0.52 0.06 -0.06 -0.04 7.59 7.03 2a3eA1 TRP 384 HZ2 0.35 -0.01 -0.06 -0.04 7.44 7.68 2a3eA1 TRP 384 HZ3 -0.46 0.03 -0.11 -0.04 7.13 6.55 2a3eA1 TRP 384 HH2 -0.40 -0.02 -0.09 -0.04 7.19 6.64 2a3eA1 ASP 385 H -0.10 0.16 0.17 -0.55 8.40 8.08 2a3eA1 ASP 385 HA -0.41 0.20 0.43 -0.75 4.63 4.09 2a3eA1 ASP 385 HB2 -1.08 0.13 0.13 -0.04 2.71 1.84 2a3eA1 ASP 385 HB3 -2.41 0.01 0.06 -0.04 2.70 0.31 2a3eA1 SER 386 H -0.24 0.72 0.28 -0.55 8.46 8.67 2a3eA1 SER 386 HA -0.09 0.06 0.23 -0.75 4.49 3.93 2a3eA1 SER 386 HB2 0.15 0.08 -0.01 -0.04 3.95 4.12 2a3eA1 SER 386 HB3 0.07 0.04 -0.02 -0.04 3.93 3.97 2a3eA1 SER 387 H -0.48 -0.03 -0.29 -0.55 8.46 7.11 2a3eA1 SER 387 HA -1.39 0.20 0.41 -0.75 4.49 2.95 2a3eA1 SER 387 HB2 -0.43 0.15 0.06 -0.04 3.95 3.70 2a3eA1 SER 387 HB3 -0.60 -0.08 0.06 -0.04 3.93 3.27 2a3eA1 SER 388 H -0.16 0.23 -0.15 -0.55 8.46 7.83 2a3eA1 SER 388 HA 0.06 0.17 0.64 -0.75 4.49 4.60 2a3eA1 SER 388 HB2 0.10 0.06 0.17 -0.04 3.95 4.24 2a3eA1 SER 388 HB3 0.19 -0.10 0.39 -0.04 3.93 4.37 2a3eA1 ASP 389 H -0.05 0.25 -0.20 -0.55 8.40 7.84 2a3eA1 ASP 389 HA 0.25 0.02 0.59 -0.75 4.63 4.73 2a3eA1 ASP 389 HB2 -0.08 -0.04 0.08 -0.04 2.71 2.63 2a3eA1 ASP 389 HB3 -0.04 0.16 0.04 -0.04 2.70 2.83 2a3eA1 LYS 390 H 0.27 -0.01 0.14 -0.55 8.42 8.27 2a3eA1 LYS 390 HA -0.02 0.17 0.65 -0.75 4.32 4.36 2a3eA1 LYS 390 HB2 0.11 0.01 -0.24 -0.04 1.87 1.72 2a3eA1 LYS 390 HB3 -0.03 0.02 0.02 -0.04 1.79 1.77 2a3eA1 LYS 390 HG2 -0.24 0.07 0.06 -0.04 1.46 1.31 2a3eA1 LYS 390 HG3 -0.66 -0.08 -0.15 -0.04 1.46 0.52 2a3eA1 LYS 390 HD2 -0.30 0.01 -0.01 -0.04 1.69 1.35 2a3eA1 LYS 390 HD3 -0.15 -0.06 0.00 -0.04 1.68 1.43 2a3eA1 LYS 390 HE2 -0.32 0.08 0.00 -0.04 2.99 2.72 2a3eA1 LYS 390 HE3 -0.89 0.17 0.05 -0.04 2.99 2.28 2a3eA1 THR 391 H -0.00 0.14 0.12 -0.55 8.28 7.99 2a3eA1 THR 391 HA 0.01 0.20 0.80 -0.75 4.39 4.64 2a3eA1 THR 391 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 2a3eA1 THR 391 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 2a3eA1 GLY 392 H 0.00 0.17 0.13 -0.55 8.43 8.19 2a3eA1 GLY 392 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 2a3eA1 GLY 392 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 2a3eA1 SER 393 H 0.01 0.17 0.16 -0.55 8.46 8.25 2a3eA1 SER 393 HA 0.01 0.13 0.37 -0.75 4.49 4.24 2a3eA1 SER 393 HB2 0.02 0.05 0.10 -0.04 3.95 4.07 2a3eA1 SER 393 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2a3eA1 ASP 394 H 0.03 0.20 -0.42 -0.55 8.40 7.66 2a3eA1 ASP 394 HA 0.08 0.12 0.58 -0.75 4.63 4.66 2a3eA1 ASP 394 HB2 0.03 0.10 -0.02 -0.04 2.71 2.78 2a3eA1 ASP 394 HB3 0.07 -0.00 0.07 -0.04 2.70 2.79 2a3eA1 SER 395 H 0.04 0.38 -0.58 -0.55 8.46 7.75 2a3eA1 SER 395 HA 0.10 -0.02 0.39 -0.75 4.49 4.22 2a3eA1 SER 395 HB2 -0.01 0.22 -0.03 -0.04 3.95 4.09 2a3eA1 SER 395 HB3 -0.02 0.14 0.02 -0.04 3.93 4.03 2a3eA1 LEU 396 H -0.05 0.11 0.19 -0.55 8.37 8.07 2a3eA1 LEU 396 HA -0.05 0.13 0.46 -0.75 4.35 4.14 2a3eA1 LEU 396 HB2 -0.27 -0.05 0.08 -0.04 1.64 1.36 2a3eA1 LEU 396 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 2a3eA1 LEU 396 HG -0.82 -0.00 0.06 -0.04 1.64 0.84 2a3eA1 LEU 396 HD13 -0.57 0.05 0.00 -0.04 0.93 0.37 2a3eA1 LEU 396 HD23 -0.17 0.00 -0.24 -0.04 0.89 0.44 2a3eA1 ILE 397 H -0.46 0.08 -0.08 -0.55 8.25 7.25 2a3eA1 ILE 397 HA -1.24 0.11 0.34 -0.75 4.18 2.64 2a3eA1 ILE 397 HB -0.43 -0.04 0.03 -0.04 1.89 1.42 2a3eA1 ILE 397 HG12 -2.88 0.06 -0.09 -0.04 1.49 -1.46 2a3eA1 ILE 397 HG13 -1.10 -0.11 -0.01 -0.04 1.21 -0.06 2a3eA1 ILE 397 HG23 -0.43 0.03 -0.18 -0.04 0.93 0.31 2a3eA1 ILE 397 HD13 -0.34 0.02 -0.09 -0.04 0.88 0.43 2a3eA1 THR 398 H -0.14 0.03 -0.37 -0.55 8.28 7.25 2a3eA1 THR 398 HA -0.02 0.08 0.27 -0.75 4.39 3.97 2a3eA1 THR 398 HB -0.02 0.11 -0.03 -0.04 4.32 4.34 2a3eA1 THR 398 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 2a3eA1 THR 399 H -0.02 0.42 -0.39 -0.55 8.28 7.75 2a3eA1 THR 399 HA 0.03 0.02 0.34 -0.75 4.39 4.02 2a3eA1 THR 399 HB 0.04 0.04 0.14 -0.04 4.32 4.49 2a3eA1 THR 399 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2a3eA1 VAL 400 H 0.12 0.61 -0.16 -0.55 8.24 8.26 2a3eA1 VAL 400 HA 0.13 0.04 0.35 -0.75 4.13 3.90 2a3eA1 VAL 400 HB 0.64 0.05 0.09 -0.04 2.12 2.86 2a3eA1 VAL 400 HG13 0.19 -0.00 -0.16 -0.04 0.97 0.96 2a3eA1 VAL 400 HG23 0.36 0.05 -0.01 -0.04 0.95 1.31 2a3eA1 VAL 401 H 0.17 0.67 -0.06 -0.55 8.24 8.47 2a3eA1 VAL 401 HA 0.26 0.06 0.27 -0.75 4.13 3.97 2a3eA1 VAL 401 HB 0.12 0.01 0.09 -0.04 2.12 2.30 2a3eA1 VAL 401 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 2a3eA1 VAL 401 HG23 0.39 0.05 0.02 -0.04 0.95 1.37 2a3eA1 ASN 402 H 0.06 0.58 -0.23 -0.55 8.53 8.38 2a3eA1 ASN 402 HA 0.00 -0.05 0.40 -0.75 4.76 4.36 2a3eA1 ASN 402 HB2 0.03 0.14 0.12 -0.04 2.88 3.13 2a3eA1 ASN 402 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.67 2a3eA1 ASN 402 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 2a3eA1 ASN 402 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.63 2a3eA1 ALA 403 H 0.05 0.61 -0.11 -0.55 8.40 8.40 2a3eA1 ALA 403 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 2a3eA1 ALA 403 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2a3eA1 LEU 404 H 0.03 0.47 -0.31 -0.55 8.37 8.01 2a3eA1 LEU 404 HA -0.08 0.07 0.50 -0.75 4.35 4.09 2a3eA1 LEU 404 HB2 0.03 0.06 0.00 -0.04 1.64 1.69 2a3eA1 LEU 404 HB3 -0.27 -0.01 0.05 -0.04 1.64 1.36 2a3eA1 LEU 404 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 2a3eA1 LEU 404 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2a3eA1 LEU 404 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.46 2a3eA1 GLY 405 H 0.01 0.30 -0.39 -0.55 8.43 7.81 2a3eA1 GLY 405 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2a3eA1 GLY 405 HA3 0.04 0.18 0.87 -0.51 4.01 4.59 2a3eA1 GLY 406 H -0.01 0.48 0.17 -0.55 8.43 8.52 2a3eA1 GLY 406 HA2 -0.10 -0.01 0.21 -0.51 4.01 3.59 2a3eA1 GLY 406 HA3 -0.10 0.07 0.56 -0.51 4.01 4.03 2a3eA1 THR 407 H -0.28 0.12 0.10 -0.55 8.28 7.67 2a3eA1 THR 407 HA -1.93 0.10 0.25 -0.75 4.39 2.06 2a3eA1 THR 407 HB -0.32 0.10 0.09 -0.04 4.32 4.15 2a3eA1 THR 407 HG23 -0.21 -0.00 0.08 -0.04 1.22 1.05 2a3eA1 GLY 408 H -0.18 0.02 -0.50 -0.55 8.43 7.22 2a3eA1 GLY 408 HA2 -0.06 0.07 0.34 -0.51 4.01 3.85 2a3eA1 GLY 408 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 2a3eA1 VAL 409 H -0.07 0.47 -0.42 -0.55 8.24 7.66 2a3eA1 VAL 409 HA 0.07 0.17 0.74 -0.75 4.13 4.36 2a3eA1 VAL 409 HB 0.28 -0.07 0.11 -0.04 2.12 2.40 2a3eA1 VAL 409 HG13 0.08 0.03 -0.07 -0.04 0.97 0.97 2a3eA1 VAL 409 HG23 0.24 0.13 -0.31 -0.04 0.95 0.97 2a3eA1 PHE 410 H 0.10 0.29 -0.40 -0.55 8.34 7.78 2a3eA1 PHE 410 HA 0.11 0.07 0.43 -0.75 4.62 4.48 2a3eA1 PHE 410 HB2 0.04 0.12 0.02 -0.04 3.15 3.29 2a3eA1 PHE 410 HB3 0.05 0.15 -0.10 -0.04 3.06 3.12 2a3eA1 PHE 410 HD2 0.08 0.03 -0.20 -0.04 7.28 7.16 2a3eA1 PHE 410 HE2 0.08 -0.03 -0.31 -0.04 7.38 7.08 2a3eA1 PHE 410 HZ 0.09 0.02 -0.17 -0.04 7.32 7.22 2a3eA1 GLU 411 H 0.10 0.59 0.01 -0.55 8.60 8.75 2a3eA1 GLU 411 HA 0.04 0.10 -0.01 -0.75 4.29 3.67 2a3eA1 GLU 411 HB2 0.01 0.06 -0.10 -0.04 2.09 2.01 2a3eA1 GLU 411 HB3 0.03 -0.07 -0.08 -0.04 1.99 1.82 2a3eA1 GLU 411 HG2 0.05 0.03 -0.49 -0.04 2.34 1.89 2a3eA1 GLU 411 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2a3eA1 GLN 412 H 0.04 0.76 0.27 -0.55 8.47 8.99 2a3eA1 GLN 412 HA 0.05 0.12 0.84 -0.75 4.36 4.62 2a3eA1 GLN 412 HB2 0.03 -0.11 0.17 -0.04 2.15 2.19 2a3eA1 GLN 412 HB3 0.03 -0.08 -0.03 -0.04 2.02 1.90 2a3eA1 GLN 412 HG2 0.06 0.25 -0.14 -0.04 2.40 2.53 2a3eA1 GLN 412 HG3 0.03 -0.10 -0.06 -0.04 2.39 2.23 2a3eA1 GLN 412 HE21 0.14 -0.09 -0.11 -0.04 6.97 6.86 2a3eA1 GLN 412 HE22 0.14 0.35 -0.29 -0.04 7.69 7.85 2a3eA1 SER 413 H 0.01 0.29 0.02 -0.55 8.46 8.24 2a3eA1 SER 413 HA 0.02 0.10 0.64 -0.75 4.49 4.50 2a3eA1 SER 413 HB2 0.05 0.01 -0.37 -0.04 3.95 3.60 2a3eA1 SER 413 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 2a3eA1 GLN 414 H 0.00 0.09 0.11 -0.55 8.47 8.12 2a3eA1 GLN 414 HA -0.00 0.20 0.55 -0.75 4.36 4.35 2a3eA1 GLN 414 HB2 -0.00 -0.09 0.10 -0.04 2.15 2.12 2a3eA1 GLN 414 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2a3eA1 GLN 414 HG2 -0.01 0.29 -0.03 -0.04 2.40 2.61 2a3eA1 GLN 414 HG3 -0.01 0.02 0.16 -0.04 2.39 2.51 2a3eA1 GLN 414 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.85 2a3eA1 GLN 414 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 2a3eA1 ASN 415 H -0.01 0.56 0.32 -0.55 8.53 8.86 2a3eA1 ASN 415 HA 0.04 0.07 0.54 -0.75 4.76 4.65 2a3eA1 ASN 415 HB2 0.06 -0.14 0.17 -0.04 2.88 2.93 2a3eA1 ASN 415 HB3 0.01 0.07 -0.13 -0.04 2.79 2.69 2a3eA1 ASN 415 HD21 -0.06 0.30 0.13 -0.04 7.03 7.36 2a3eA1 ASN 415 HD22 -0.04 0.46 0.17 -0.04 7.74 8.29 2a3eA1 GLU 416 H 0.15 0.14 0.14 -0.55 8.60 8.49 2a3eA1 GLU 416 HA 0.02 0.13 0.88 -0.75 4.29 4.57 2a3eA1 GLU 416 HB2 0.04 0.03 0.00 -0.04 2.09 2.12 2a3eA1 GLU 416 HB3 0.33 0.03 0.05 -0.04 1.99 2.37 2a3eA1 GLU 416 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 2a3eA1 GLU 416 HG3 -0.30 -0.05 -0.27 -0.04 2.34 1.67 2a3eA1 LEU 417 H 0.05 0.09 0.15 -0.55 8.37 8.11 2a3eA1 LEU 417 HA 0.29 0.28 0.94 -0.75 4.35 5.11 2a3eA1 LEU 417 HB2 0.05 -0.04 0.03 -0.04 1.64 1.64 2a3eA1 LEU 417 HB3 0.10 -0.01 0.07 -0.04 1.64 1.76 2a3eA1 LEU 417 HG -0.01 0.00 -0.32 -0.04 1.64 1.27 2a3eA1 LEU 417 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2a3eA1 LEU 417 HD23 -0.25 0.06 -0.23 -0.04 0.89 0.43 2a3eA1 ASP 418 H -0.03 0.04 0.06 -0.55 8.40 7.93 2a3eA1 ASP 418 HA 0.11 0.18 0.92 -0.75 4.63 5.09 2a3eA1 ASP 418 HB2 0.02 -0.04 0.02 -0.04 2.71 2.67 2a3eA1 ASP 418 HB3 -0.05 0.01 0.19 -0.04 2.70 2.81 2a3eA1 TYR 419 H 0.19 0.28 0.04 -0.55 8.29 8.25 2a3eA1 TYR 419 HA 0.14 0.16 0.76 -0.75 4.56 4.86 2a3eA1 TYR 419 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.08 2a3eA1 TYR 419 HB3 0.00 0.18 0.19 -0.04 2.98 3.31 2a3eA1 TYR 419 HD2 0.06 0.03 -0.22 -0.04 7.15 6.98 2a3eA1 TYR 419 HE2 0.08 0.18 -0.23 -0.04 6.85 6.84 2a3eA1 PRO 420 HA 0.03 0.11 0.52 -0.51 4.44 4.59 2a3eA1 PRO 420 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 2a3eA1 PRO 420 HB3 0.00 0.01 0.13 -0.04 2.02 2.11 2a3eA1 PRO 420 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 2a3eA1 PRO 420 HG3 -0.04 0.20 0.15 -0.04 2.03 2.30 2a3eA1 PRO 420 HD2 0.02 0.15 0.14 -0.04 3.68 3.95 2a3eA1 PRO 420 HD3 -0.03 0.11 -0.26 -0.04 3.65 3.43 2a3eA1 VAL 421 H 0.12 0.12 -0.32 -0.55 8.24 7.60 2a3eA1 VAL 421 HA 0.02 0.27 0.97 -0.75 4.13 4.64 2a3eA1 VAL 421 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 2a3eA1 VAL 421 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 2a3eA1 VAL 421 HG23 0.18 -0.00 -0.06 -0.04 0.95 1.02 2a3eA1 SER 422 H 0.05 0.40 -0.10 -0.55 8.46 8.26 2a3eA1 SER 422 HA -0.04 0.01 0.41 -0.75 4.49 4.13 2a3eA1 SER 422 HB2 0.04 0.24 0.28 -0.04 3.95 4.47 2a3eA1 SER 422 HB3 -0.00 0.06 0.18 -0.04 3.93 4.13 2a3eA1 GLN 423 H -0.26 0.10 0.21 -0.55 8.47 7.97 2a3eA1 GLN 423 HA -0.17 0.14 0.42 -0.75 4.36 4.00 2a3eA1 GLN 423 HB2 -0.30 -0.04 0.12 -0.04 2.15 1.89 2a3eA1 GLN 423 HB3 -0.25 0.04 0.13 -0.04 2.02 1.89 2a3eA1 GLN 423 HG2 -0.74 -0.01 0.08 -0.04 2.40 1.69 2a3eA1 GLN 423 HG3 -1.61 0.03 -0.26 -0.04 2.39 0.51 2a3eA1 GLN 423 HE21 -0.13 -0.04 -0.02 -0.04 6.97 6.74 2a3eA1 GLN 423 HE22 -0.23 0.04 0.01 -0.04 7.69 7.47 2a3eA1 TYR 424 H -0.22 0.09 -0.32 -0.55 8.29 7.29 2a3eA1 TYR 424 HA -0.11 0.39 0.79 -0.75 4.56 4.87 2a3eA1 TYR 424 HB2 -0.20 0.11 0.18 -0.04 3.06 3.10 2a3eA1 TYR 424 HB3 -0.22 -0.22 0.12 -0.04 2.98 2.62 2a3eA1 TYR 424 HD2 -0.17 0.25 -0.22 -0.04 7.15 6.98 2a3eA1 TYR 424 HE2 -0.10 -0.00 -0.17 -0.04 6.85 6.54 2a3eA1 ASP 425 H -0.00 0.42 0.30 -0.55 8.40 8.56 2a3eA1 ASP 425 HA -0.03 0.14 0.33 -0.75 4.63 4.31 2a3eA1 ASP 425 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 2a3eA1 ASP 425 HB3 -0.02 0.04 0.03 -0.04 2.70 2.72 2a3eA1 ASN 426 H -0.08 0.06 -0.13 -0.55 8.53 7.83 2a3eA1 ASN 426 HA -0.08 0.14 0.46 -0.75 4.76 4.53 2a3eA1 ASN 426 HB2 -0.14 0.07 0.03 -0.04 2.88 2.80 2a3eA1 ASN 426 HB3 -0.12 0.02 0.05 -0.04 2.79 2.70 2a3eA1 ASN 426 HD21 -0.71 0.44 0.12 -0.04 7.03 6.83 2a3eA1 ASN 426 HD22 -0.36 0.03 0.01 -0.04 7.74 7.37 2a3eA1 LEU 427 H -0.17 0.03 -0.11 -0.55 8.37 7.58 2a3eA1 LEU 427 HA -0.42 0.06 0.41 -0.75 4.35 3.65 2a3eA1 LEU 427 HB2 -0.40 -0.08 0.09 -0.04 1.64 1.22 2a3eA1 LEU 427 HB3 -0.22 0.05 0.10 -0.04 1.64 1.54 2a3eA1 LEU 427 HG -1.29 0.01 0.01 -0.04 1.64 0.33 2a3eA1 LEU 427 HD13 -0.50 0.02 -0.13 -0.04 0.93 0.29 2a3eA1 LEU 427 HD23 -0.32 0.03 -0.23 -0.04 0.89 0.33 2a3eA1 ARG 428 H -0.08 0.57 -0.14 -0.55 8.46 8.25 2a3eA1 ARG 428 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2a3eA1 ARG 428 HB2 -0.03 0.10 0.03 -0.04 1.90 1.96 2a3eA1 ARG 428 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.69 2a3eA1 ARG 428 HG2 0.00 -0.08 0.02 -0.04 1.67 1.57 2a3eA1 ARG 428 HG3 0.02 0.12 0.14 -0.04 1.67 1.91 2a3eA1 ARG 428 HD2 -0.00 0.18 -0.01 -0.04 3.22 3.34 2a3eA1 ARG 428 HD3 -0.02 0.25 -0.10 -0.04 3.22 3.31 2a3eA1 ASN 429 H -0.06 0.28 -0.49 -0.55 8.53 7.71 2a3eA1 ASN 429 HA -0.00 0.20 0.93 -0.75 4.76 5.14 2a3eA1 ASN 429 HB2 -0.03 0.09 0.18 -0.04 2.88 3.08 2a3eA1 ASN 429 HB3 -0.01 -0.08 0.24 -0.04 2.79 2.90 2a3eA1 ASN 429 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 2a3eA1 ASN 429 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.68 2a3eA1 GLY 430 H -0.02 0.48 -0.43 -0.55 8.43 7.91 2a3eA1 GLY 430 HA2 0.19 0.13 0.31 -0.51 4.01 4.13 2a3eA1 GLY 430 HA3 0.09 -0.01 0.30 -0.51 4.01 3.88 2a3eA1 MET 431 H -0.07 0.44 -0.21 -0.55 8.47 8.07 2a3eA1 MET 431 HA -0.07 -0.05 0.18 -0.75 4.52 3.83 2a3eA1 MET 431 HB2 -0.07 -0.04 -0.25 -0.04 2.15 1.76 2a3eA1 MET 431 HB3 0.19 0.12 0.05 -0.04 2.03 2.35 2a3eA1 MET 431 HG2 0.03 0.00 -0.05 -0.04 2.63 2.57 2a3eA1 MET 431 HG3 -0.02 0.01 -0.08 -0.04 2.56 2.42 2a3eA1 MET 431 HE3 -0.35 -0.01 -0.03 -0.04 2.10 1.67 2a3eA1 GLN 432 H -0.01 0.11 -0.06 -0.55 8.47 7.96 2a3eA1 GLN 432 HA 0.01 0.04 0.37 -0.75 4.36 4.03 2a3eA1 GLN 432 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 2a3eA1 GLN 432 HB3 0.00 -0.05 0.03 -0.04 2.02 1.95 2a3eA1 GLN 432 HG2 -0.00 0.15 0.08 -0.04 2.40 2.59 2a3eA1 GLN 432 HG3 0.00 -0.07 0.05 -0.04 2.39 2.33 2a3eA1 GLN 432 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 2a3eA1 GLN 432 HE22 0.02 0.57 0.11 -0.04 7.69 8.35 2a3eA1 THR 433 H -0.00 0.08 0.12 -0.55 8.28 7.93 2a3eA1 THR 433 HA -0.01 0.18 0.63 -0.75 4.39 4.43 2a3eA1 THR 433 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 2a3eA1 THR 433 HG23 -0.01 0.11 -0.27 -0.04 1.22 1.00