============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 2 1.000 60.677 -27.602 -14.588 -99.200 -91.000 PHE 37 1.000 60.022 -25.814 -24.868 -99.200 -91.000 TYR 46 0.840 70.079 -17.860 -33.051 -99.200 -91.000 PHE 53 1.000 64.201 -20.565 -32.700 -99.200 -91.000 TYR 57 0.840 56.296 -16.325 -30.327 -99.200 -91.000 TRP 81 1.040 50.289 -12.408 -46.092 -99.200 -91.000 TRP6 81 1.020 51.721 -12.154 -44.241 -99.200 -91.000 TYR 83 0.840 49.600 -20.040 -43.223 -99.200 -91.000 PHE 90 1.000 58.910 -24.741 -44.079 -99.200 -91.000 TYR 126 0.840 50.679 -25.059 -43.167 -99.200 -91.000 PHE 136 1.000 59.468 -36.625 -43.664 -99.200 -91.000 TRP 140 1.040 59.302 -32.209 -41.375 -99.200 -91.000 TRP6 140 1.020 57.483 -33.115 -40.158 -99.200 -91.000 PHE 145 1.000 57.002 -27.618 -20.597 -99.200 -91.000 HIS 147 0.900 47.953 -23.666 -24.328 -99.200 -91.000 TRP 150 1.040 47.764 -30.708 -24.204 -99.200 -91.000 TRP6 150 1.020 49.827 -31.853 -24.300 -99.200 -91.000 PHE 155 1.000 48.011 -34.594 -15.097 -99.200 -91.000 TRP 168 1.040 56.611 -29.513 -14.772 -99.200 -91.000 TRP6 168 1.020 56.937 -27.316 -13.881 -99.200 -91.000 PHE 172 1.000 60.503 -31.811 -18.319 -99.200 -91.000 TRP 180 1.040 65.268 -39.220 -27.994 -99.200 -91.000 TRP6 180 1.020 63.625 -39.318 -29.684 -99.200 -91.000 HIS 183 0.900 63.531 -45.167 -28.816 -99.200 -91.000 HIS 188 0.900 65.783 -46.396 -39.080 -99.200 -91.000 TYR 193 0.840 62.373 -60.332 -36.645 -99.200 -91.000 PHE 199 1.000 56.339 -61.905 -39.395 -99.200 -91.000 HIS 200 0.900 49.020 -63.955 -45.916 -99.200 -91.000 HIS 203 0.900 46.461 -65.309 -33.399 -99.200 -91.000 PHE 204 1.000 47.777 -57.291 -33.145 -99.200 -91.000 HIS 219 0.900 54.163 -56.695 -45.374 -99.200 -91.000 TRP 221 1.040 56.208 -54.400 -40.882 -99.200 -91.000 TRP6 221 1.020 54.995 -54.286 -38.873 -99.200 -91.000 PHE 244 1.000 53.739 -46.163 -39.040 -99.200 -91.000 HIS 248 0.900 44.623 -57.649 -48.551 -99.200 -91.000 PHE 273 1.000 32.829 -56.388 -29.757 -99.200 -91.000 PHE 276 1.000 38.052 -55.098 -37.672 -99.200 -91.000 PHE 280 1.000 32.342 -53.311 -43.587 -99.200 -91.000 PHE 325 1.000 50.257 -38.783 -21.369 -99.200 -91.000 PHE 326 1.000 41.997 -37.653 -21.532 -99.200 -91.000 PHE 330 1.000 53.076 -37.091 -24.638 -99.200 -91.000 HIS 337 0.900 49.068 -47.156 -32.919 -99.200 -91.000 PHE 340 1.000 37.914 -49.231 -36.856 -99.200 -91.000 TYR 344 0.840 49.228 -41.964 -42.168 -99.200 -91.000 PHE 354 1.000 46.838 -47.372 -51.596 -99.200 -91.000 HIS 365 0.900 45.117 -43.204 -39.996 -99.200 -91.000 TRP 368 1.040 40.470 -48.957 -32.607 -99.200 -91.000 TRP6 368 1.020 39.492 -50.816 -31.545 -99.200 -91.000 TYR 381 0.840 57.394 -66.990 -41.615 -99.200 -91.000 TRP 395 1.040 59.528 -54.877 -29.404 -99.200 -91.000 TRP6 395 1.020 58.642 -55.447 -31.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ayiE1 ALA 3 HA -0.02 0.08 0.23 -0.75 4.34 3.87 2ayiE1 ALA 3 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 2ayiE1 PHE 4 H 0.03 0.14 0.18 -0.55 8.34 8.14 2ayiE1 PHE 4 HA -0.28 0.22 0.74 -0.75 4.62 4.55 2ayiE1 PHE 4 HB2 -0.24 0.10 0.09 -0.04 3.15 3.06 2ayiE1 PHE 4 HB3 -0.14 0.02 0.12 -0.04 3.06 3.02 2ayiE1 PHE 4 HD2 -0.48 0.00 0.02 -0.04 7.28 6.79 2ayiE1 PHE 4 HE2 -0.27 0.01 -0.04 -0.04 7.38 7.04 2ayiE1 PHE 4 HZ -0.64 -0.01 -0.05 -0.04 7.32 6.57 2ayiE1 LYS 5 H -0.39 0.17 0.11 -0.55 8.42 7.76 2ayiE1 LYS 5 HA -0.84 0.05 0.42 -0.75 4.32 3.20 2ayiE1 LYS 5 HB2 -0.37 -0.01 0.13 -0.04 1.87 1.58 2ayiE1 LYS 5 HB3 -0.24 0.12 0.01 -0.04 1.79 1.64 2ayiE1 LYS 5 HG2 -0.22 0.02 -0.01 -0.04 1.46 1.21 2ayiE1 LYS 5 HG3 -0.32 -0.02 0.05 -0.04 1.46 1.12 2ayiE1 LYS 5 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.51 2ayiE1 LYS 5 HD3 -0.12 0.05 -0.02 -0.04 1.68 1.55 2ayiE1 LYS 5 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 2ayiE1 LYS 5 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.81 2ayiE1 ARG 6 H -0.22 0.15 -0.66 -0.55 8.46 7.18 2ayiE1 ARG 6 HA -0.13 0.09 0.37 -0.75 4.34 3.91 2ayiE1 ARG 6 HB2 -0.10 0.21 -0.09 -0.04 1.90 1.87 2ayiE1 ARG 6 HB3 -0.08 0.02 0.02 -0.04 1.80 1.72 2ayiE1 ARG 6 HG2 -0.07 -0.01 -0.02 -0.04 1.67 1.52 2ayiE1 ARG 6 HG3 -0.09 0.01 -0.05 -0.04 1.67 1.49 2ayiE1 ARG 6 HD2 -0.04 0.07 0.02 -0.04 3.22 3.23 2ayiE1 ARG 6 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 2ayiE1 ASN 7 H -0.32 0.31 -0.58 -0.55 8.53 7.40 2ayiE1 ASN 7 HA -0.15 0.16 0.70 -0.75 4.76 4.72 2ayiE1 ASN 7 HB2 -0.90 0.09 0.24 -0.04 2.88 2.28 2ayiE1 ASN 7 HB3 -0.87 0.01 0.03 -0.04 2.79 1.92 2ayiE1 ASN 7 HD21 -0.07 0.04 0.00 -0.04 7.03 6.96 2ayiE1 ASN 7 HD22 -0.10 -0.01 0.03 -0.04 7.74 7.62 2ayiE1 LEU 8 H -0.43 0.53 0.14 -0.55 8.37 8.07 2ayiE1 LEU 8 HA 0.55 0.02 0.33 -0.75 4.35 4.50 2ayiE1 LEU 8 HB2 -0.30 0.03 0.12 -0.04 1.64 1.45 2ayiE1 LEU 8 HB3 -0.27 0.09 0.08 -0.04 1.64 1.50 2ayiE1 LEU 8 HG -0.18 -0.02 -0.03 -0.04 1.64 1.37 2ayiE1 LEU 8 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 2ayiE1 LEU 8 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2ayiE1 GLU 9 H -0.13 0.30 -0.67 -0.55 8.60 7.56 2ayiE1 GLU 9 HA -0.05 0.01 0.37 -0.75 4.29 3.86 2ayiE1 GLU 9 HB2 -0.11 0.14 0.08 -0.04 2.09 2.16 2ayiE1 GLU 9 HB3 -0.07 0.07 0.00 -0.04 1.99 1.95 2ayiE1 GLU 9 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.09 2ayiE1 GLU 9 HG3 -0.07 -0.02 0.00 -0.04 2.34 2.21 2ayiE1 LYS 10 H -0.02 0.27 -0.16 -0.55 8.42 7.95 2ayiE1 LYS 10 HA 0.01 -0.04 0.31 -0.75 4.32 3.85 2ayiE1 LYS 10 HB2 0.01 0.11 0.27 -0.04 1.87 2.23 2ayiE1 LYS 10 HB3 0.08 0.01 -0.06 -0.04 1.79 1.77 2ayiE1 LYS 10 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 2ayiE1 LYS 10 HG3 0.03 -0.08 0.05 -0.04 1.46 1.42 2ayiE1 LYS 10 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 2ayiE1 LYS 10 HD3 -0.02 0.23 0.14 -0.04 1.68 1.99 2ayiE1 LYS 10 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 2ayiE1 LYS 10 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 2ayiE1 LEU 11 H 0.18 0.59 -0.24 -0.55 8.37 8.35 2ayiE1 LEU 11 HA 0.18 0.05 0.28 -0.75 4.35 4.12 2ayiE1 LEU 11 HB2 0.48 -0.00 -0.01 -0.04 1.64 2.07 2ayiE1 LEU 11 HB3 0.42 0.09 0.10 -0.04 1.64 2.21 2ayiE1 LEU 11 HG 0.49 -0.02 -0.22 -0.04 1.64 1.85 2ayiE1 LEU 11 HD13 0.23 -0.00 -0.05 -0.04 0.93 1.07 2ayiE1 LEU 11 HD23 0.40 -0.00 -0.04 -0.04 0.89 1.21 2ayiE1 ALA 12 H 0.14 0.51 -0.09 -0.55 8.40 8.42 2ayiE1 ALA 12 HA -0.06 -0.08 0.30 -0.75 4.34 3.75 2ayiE1 ALA 12 HB3 -0.18 0.01 0.02 -0.04 1.41 1.22 2ayiE1 GLU 13 H -0.03 1.00 0.01 -0.55 8.60 9.04 2ayiE1 GLU 13 HA -0.05 -0.03 0.35 -0.75 4.29 3.82 2ayiE1 GLU 13 HB2 -0.03 0.00 -0.01 -0.04 2.09 2.01 2ayiE1 GLU 13 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 2ayiE1 GLU 13 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.13 2ayiE1 GLU 13 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 2ayiE1 LEU 14 H -0.01 0.93 -0.22 -0.55 8.37 8.52 2ayiE1 LEU 14 HA -0.09 -0.10 0.45 -0.75 4.35 3.85 2ayiE1 LEU 14 HB2 -0.05 -0.12 0.02 -0.04 1.64 1.45 2ayiE1 LEU 14 HB3 -0.05 0.33 0.23 -0.04 1.64 2.10 2ayiE1 LEU 14 HG -0.47 -0.13 -0.06 -0.04 1.64 0.94 2ayiE1 LEU 14 HD13 -0.24 -0.00 -0.07 -0.04 0.93 0.58 2ayiE1 LEU 14 HD23 -0.46 -0.02 -0.47 -0.04 0.89 -0.10 2ayiE1 ALA 15 H -0.04 0.69 0.08 -0.55 8.40 8.58 2ayiE1 ALA 15 HA -0.11 -0.01 0.36 -0.75 4.34 3.83 2ayiE1 ALA 15 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2ayiE1 ILE 16 H -0.06 0.36 -0.77 -0.55 8.25 7.23 2ayiE1 ILE 16 HA -0.03 0.06 0.89 -0.75 4.18 4.35 2ayiE1 ILE 16 HB -0.04 0.19 0.07 -0.04 1.89 2.07 2ayiE1 ILE 16 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.22 2ayiE1 ILE 16 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.03 2ayiE1 ILE 16 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 2ayiE1 ILE 16 HD13 -0.02 -0.02 -0.32 -0.04 0.88 0.48 2ayiE1 ARG 17 H -0.05 0.45 0.24 -0.55 8.46 8.54 2ayiE1 ARG 17 HA -0.02 0.11 0.47 -0.75 4.34 4.14 2ayiE1 ARG 17 HB2 -0.03 0.09 0.19 -0.04 1.90 2.10 2ayiE1 ARG 17 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.71 2ayiE1 ARG 17 HG2 -0.01 0.03 0.11 -0.04 1.67 1.76 2ayiE1 ARG 17 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 2ayiE1 ARG 17 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 2ayiE1 ARG 17 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 2ayiE1 VAL 18 H -0.12 0.29 -0.39 -0.55 8.24 7.47 2ayiE1 VAL 18 HA -0.06 0.23 0.90 -0.75 4.13 4.45 2ayiE1 VAL 18 HB -0.44 0.03 -0.02 -0.04 2.12 1.65 2ayiE1 VAL 18 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 2ayiE1 VAL 18 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.66 2ayiE1 GLY 19 H -0.22 0.26 -0.08 -0.55 8.43 7.85 2ayiE1 GLY 19 HA2 -0.20 0.06 0.47 -0.51 4.01 3.83 2ayiE1 GLY 19 HA3 -0.15 0.07 0.36 -0.51 4.01 3.78 2ayiE1 LEU 20 H -0.07 0.17 0.04 -0.55 8.37 7.97 2ayiE1 LEU 20 HA -0.05 0.21 0.51 -0.75 4.35 4.26 2ayiE1 LEU 20 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.64 2ayiE1 LEU 20 HB3 0.00 0.04 -0.05 -0.04 1.64 1.58 2ayiE1 LEU 20 HG -0.01 0.13 -0.01 -0.04 1.64 1.72 2ayiE1 LEU 20 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2ayiE1 LEU 20 HD23 0.03 0.03 -0.31 -0.04 0.89 0.59 2ayiE1 ASN 21 H -0.04 0.27 -0.16 -0.55 8.53 8.04 2ayiE1 ASN 21 HA -0.02 0.04 0.13 -0.75 4.76 4.16 2ayiE1 ASN 21 HB2 -0.03 -0.01 -0.30 -0.04 2.88 2.51 2ayiE1 ASN 21 HB3 -0.02 0.29 0.10 -0.04 2.79 3.12 2ayiE1 ASN 21 HD21 -0.00 -0.09 0.05 -0.04 7.03 6.95 2ayiE1 ASN 21 HD22 -0.01 0.08 0.09 -0.04 7.74 7.87 2ayiE1 LEU 22 H -0.01 0.08 -0.20 -0.55 8.37 7.70 2ayiE1 LEU 22 HA 0.01 0.03 0.23 -0.75 4.35 3.87 2ayiE1 LEU 22 HB2 0.01 -0.06 0.02 -0.04 1.64 1.56 2ayiE1 LEU 22 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 2ayiE1 LEU 22 HG 0.03 0.03 -0.39 -0.04 1.64 1.27 2ayiE1 LEU 22 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2ayiE1 LEU 22 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 2ayiE1 GLU 23 H 0.02 0.12 0.17 -0.55 8.60 8.36 2ayiE1 GLU 23 HA 0.02 0.11 0.77 -0.75 4.29 4.44 2ayiE1 GLU 23 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 2ayiE1 GLU 23 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 2ayiE1 GLU 23 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 2ayiE1 GLU 23 HG3 0.01 -0.04 0.11 -0.04 2.34 2.39 2ayiE1 LYS 24 H 0.02 0.11 0.17 -0.55 8.42 8.16 2ayiE1 LYS 24 HA 0.04 -0.04 0.34 -0.75 4.32 3.90 2ayiE1 LYS 24 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 2ayiE1 LYS 24 HB3 0.02 0.08 0.20 -0.04 1.79 2.05 2ayiE1 LYS 24 HG2 0.02 -0.02 0.12 -0.04 1.46 1.53 2ayiE1 LYS 24 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 2ayiE1 LYS 24 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2ayiE1 LYS 24 HD3 0.01 0.01 0.04 -0.04 1.68 1.71 2ayiE1 LYS 24 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2ayiE1 LYS 24 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2ayiE1 GLY 25 H 0.05 0.42 0.07 -0.55 8.43 8.43 2ayiE1 GLY 25 HA2 0.05 -0.01 0.31 -0.51 4.01 3.86 2ayiE1 GLY 25 HA3 0.04 0.05 0.47 -0.51 4.01 4.05 2ayiE1 GLN 26 H 0.05 0.17 -0.11 -0.55 8.47 8.03 2ayiE1 GLN 26 HA 0.04 0.15 0.85 -0.75 4.36 4.65 2ayiE1 GLN 26 HB2 0.03 0.15 -0.00 -0.04 2.15 2.29 2ayiE1 GLN 26 HB3 0.04 -0.09 0.11 -0.04 2.02 2.03 2ayiE1 GLN 26 HG2 0.04 -0.02 0.12 -0.04 2.40 2.50 2ayiE1 GLN 26 HG3 0.04 0.13 0.18 -0.04 2.39 2.70 2ayiE1 GLN 26 HE21 0.04 -0.05 0.10 -0.04 6.97 7.02 2ayiE1 GLN 26 HE22 0.04 0.30 0.18 -0.04 7.69 8.17 2ayiE1 GLU 27 H 0.04 0.19 0.14 -0.55 8.60 8.43 2ayiE1 GLU 27 HA 0.05 -0.05 0.51 -0.75 4.29 4.04 2ayiE1 GLU 27 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 2ayiE1 GLU 27 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 2ayiE1 GLU 27 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.16 2ayiE1 GLU 27 HG3 0.03 0.05 0.06 -0.04 2.34 2.43 2ayiE1 VAL 28 H -0.04 0.62 0.23 -0.55 8.24 8.50 2ayiE1 VAL 28 HA -0.04 0.28 0.88 -0.75 4.13 4.49 2ayiE1 VAL 28 HB -0.20 -0.12 0.08 -0.04 2.12 1.84 2ayiE1 VAL 28 HG13 -0.23 -0.02 -0.26 -0.04 0.97 0.42 2ayiE1 VAL 28 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 2ayiE1 ILE 29 H 0.01 0.56 0.09 -0.55 8.25 8.36 2ayiE1 ILE 29 HA -0.14 0.12 0.73 -0.75 4.18 4.13 2ayiE1 ILE 29 HB 0.22 0.15 0.14 -0.04 1.89 2.36 2ayiE1 ILE 29 HG12 -0.04 -0.06 -0.00 -0.04 1.49 1.34 2ayiE1 ILE 29 HG13 0.04 0.02 -0.03 -0.04 1.21 1.19 2ayiE1 ILE 29 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2ayiE1 ILE 29 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.70 2ayiE1 ALA 30 H -0.19 0.48 0.38 -0.55 8.40 8.52 2ayiE1 ALA 30 HA -0.05 0.56 0.89 -0.75 4.34 4.98 2ayiE1 ALA 30 HB3 -0.24 -0.04 -0.21 -0.04 1.41 0.88 2ayiE1 THR 31 H 0.02 0.42 0.29 -0.55 8.28 8.46 2ayiE1 THR 31 HA -0.01 0.19 0.90 -0.75 4.39 4.72 2ayiE1 THR 31 HB 0.02 -0.02 0.11 -0.04 4.32 4.40 2ayiE1 THR 31 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 2ayiE1 ALA 32 H 0.07 0.47 0.30 -0.55 8.40 8.69 2ayiE1 ALA 32 HA 0.08 0.31 0.55 -0.75 4.34 4.53 2ayiE1 ALA 32 HB3 0.23 0.02 -0.15 -0.04 1.41 1.47 2ayiE1 PRO 33 HA 0.04 0.20 0.85 -0.51 4.44 5.02 2ayiE1 PRO 33 HB2 -0.04 -0.06 0.13 -0.04 2.28 2.26 2ayiE1 PRO 33 HB3 -0.10 0.04 0.14 -0.04 2.02 2.05 2ayiE1 PRO 33 HG2 -0.17 0.18 -0.04 -0.04 2.03 1.96 2ayiE1 PRO 33 HG3 -0.09 0.06 -0.04 -0.04 2.03 1.92 2ayiE1 PRO 33 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 2ayiE1 PRO 33 HD3 0.03 0.40 0.16 -0.04 3.65 4.19 2ayiE1 ILE 34 H 0.05 0.29 0.02 -0.55 8.25 8.06 2ayiE1 ILE 34 HA -0.38 0.08 0.22 -0.75 4.18 3.35 2ayiE1 ILE 34 HB 0.04 -0.01 -0.10 -0.04 1.89 1.78 2ayiE1 ILE 34 HG12 -0.08 0.02 0.06 -0.04 1.49 1.46 2ayiE1 ILE 34 HG13 -0.12 0.04 0.07 -0.04 1.21 1.15 2ayiE1 ILE 34 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2ayiE1 ILE 34 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2ayiE1 GLU 35 H 0.01 0.05 -0.97 -0.55 8.60 7.14 2ayiE1 GLU 35 HA -0.01 0.20 0.82 -0.75 4.29 4.55 2ayiE1 GLU 35 HB2 0.13 0.03 0.11 -0.04 2.09 2.32 2ayiE1 GLU 35 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 2ayiE1 GLU 35 HG2 0.07 -0.15 -0.10 -0.04 2.34 2.12 2ayiE1 GLU 35 HG3 0.30 0.09 0.01 -0.04 2.34 2.70 2ayiE1 ALA 36 H -0.02 0.66 -0.03 -0.55 8.40 8.46 2ayiE1 ALA 36 HA 0.07 0.19 0.87 -0.75 4.34 4.72 2ayiE1 ALA 36 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 2ayiE1 VAL 37 H -0.08 0.25 -0.21 -0.55 8.24 7.66 2ayiE1 VAL 37 HA -0.04 0.06 0.26 -0.75 4.13 3.66 2ayiE1 VAL 37 HB -0.04 -0.06 0.06 -0.04 2.12 2.05 2ayiE1 VAL 37 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2ayiE1 VAL 37 HG23 -0.30 0.02 0.02 -0.04 0.95 0.65 2ayiE1 ASP 38 H 0.03 0.14 -0.18 -0.55 8.40 7.84 2ayiE1 ASP 38 HA 0.02 0.05 0.26 -0.75 4.63 4.21 2ayiE1 ASP 38 HB2 0.06 -0.01 -0.05 -0.04 2.71 2.66 2ayiE1 ASP 38 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 2ayiE1 PHE 39 H 0.18 0.29 -0.64 -0.55 8.34 7.62 2ayiE1 PHE 39 HA -0.08 0.05 0.47 -0.75 4.62 4.31 2ayiE1 PHE 39 HB2 -0.07 -0.07 0.05 -0.04 3.15 3.01 2ayiE1 PHE 39 HB3 0.02 0.10 0.11 -0.04 3.06 3.25 2ayiE1 PHE 39 HD2 -0.07 -0.02 -0.07 -0.04 7.28 7.07 2ayiE1 PHE 39 HE2 0.04 0.03 -0.10 -0.04 7.38 7.31 2ayiE1 PHE 39 HZ 0.13 0.05 -0.13 -0.04 7.32 7.33 2ayiE1 VAL 40 H 0.20 0.35 0.06 -0.55 8.24 8.30 2ayiE1 VAL 40 HA 0.09 0.01 0.25 -0.75 4.13 3.72 2ayiE1 VAL 40 HB 0.21 0.02 0.09 -0.04 2.12 2.39 2ayiE1 VAL 40 HG13 0.34 -0.01 -0.18 -0.04 0.97 1.08 2ayiE1 VAL 40 HG23 0.42 0.03 -0.08 -0.04 0.95 1.27 2ayiE1 ARG 41 H 0.01 0.42 -0.29 -0.55 8.46 8.04 2ayiE1 ARG 41 HA -0.16 -0.01 0.30 -0.75 4.34 3.71 2ayiE1 ARG 41 HB2 -0.03 0.12 0.01 -0.04 1.90 1.95 2ayiE1 ARG 41 HB3 -0.05 0.00 -0.07 -0.04 1.80 1.63 2ayiE1 ARG 41 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 2ayiE1 ARG 41 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.57 2ayiE1 ARG 41 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.05 2ayiE1 ARG 41 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 2ayiE1 LEU 42 H -0.13 0.39 -0.16 -0.55 8.37 7.93 2ayiE1 LEU 42 HA -0.15 -0.05 0.32 -0.75 4.35 3.72 2ayiE1 LEU 42 HB2 -0.14 0.12 0.26 -0.04 1.64 1.83 2ayiE1 LEU 42 HB3 -0.39 0.03 0.06 -0.04 1.64 1.30 2ayiE1 LEU 42 HG -0.11 -0.02 -0.07 -0.04 1.64 1.40 2ayiE1 LEU 42 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 2ayiE1 LEU 42 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.74 2ayiE1 LEU 43 H -0.39 0.58 -0.31 -0.55 8.37 7.71 2ayiE1 LEU 43 HA -0.27 0.01 0.31 -0.75 4.35 3.65 2ayiE1 LEU 43 HB2 -0.22 0.16 0.15 -0.04 1.64 1.69 2ayiE1 LEU 43 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.40 2ayiE1 LEU 43 HG -0.89 0.06 -0.14 -0.04 1.64 0.63 2ayiE1 LEU 43 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2ayiE1 LEU 43 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.46 2ayiE1 ALA 44 H -0.74 0.74 0.10 -0.55 8.40 7.95 2ayiE1 ALA 44 HA -1.61 -0.04 0.29 -0.75 4.34 2.22 2ayiE1 ALA 44 HB3 -0.85 0.00 0.07 -0.04 1.41 0.59 2ayiE1 GLU 45 H -0.24 0.70 -0.13 -0.55 8.60 8.38 2ayiE1 GLU 45 HA 0.01 -0.05 0.34 -0.75 4.29 3.84 2ayiE1 GLU 45 HB2 -0.07 -0.07 0.05 -0.04 2.09 1.95 2ayiE1 GLU 45 HB3 -0.12 0.25 0.12 -0.04 1.99 2.20 2ayiE1 GLU 45 HG2 -0.05 0.03 -0.32 -0.04 2.34 1.97 2ayiE1 GLU 45 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 2ayiE1 LYS 46 H -0.15 0.51 -0.10 -0.55 8.42 8.12 2ayiE1 LYS 46 HA -0.05 -0.04 0.41 -0.75 4.32 3.89 2ayiE1 LYS 46 HB2 -0.12 0.14 0.07 -0.04 1.87 1.93 2ayiE1 LYS 46 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.65 2ayiE1 LYS 46 HG2 -0.10 0.09 0.07 -0.04 1.46 1.48 2ayiE1 LYS 46 HG3 -0.09 -0.07 -0.06 -0.04 1.46 1.20 2ayiE1 LYS 46 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 2ayiE1 LYS 46 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 2ayiE1 LYS 46 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2ayiE1 LYS 46 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2ayiE1 ALA 47 H -0.19 0.63 -0.18 -0.55 8.40 8.12 2ayiE1 ALA 47 HA -0.02 0.01 0.37 -0.75 4.34 3.94 2ayiE1 ALA 47 HB3 -0.09 -0.01 -0.00 -0.04 1.41 1.27 2ayiE1 TYR 48 H -0.12 0.74 0.01 -0.55 8.29 8.36 2ayiE1 TYR 48 HA 0.02 0.08 0.40 -0.75 4.56 4.31 2ayiE1 TYR 48 HB2 -0.04 0.10 0.10 -0.04 3.06 3.18 2ayiE1 TYR 48 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.88 2ayiE1 TYR 48 HD2 -0.01 0.27 -0.17 -0.04 7.15 7.21 2ayiE1 TYR 48 HE2 0.04 -0.04 -0.29 -0.04 6.85 6.51 2ayiE1 ARG 49 H 0.06 0.69 -0.02 -0.55 8.46 8.64 2ayiE1 ARG 49 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 2ayiE1 ARG 49 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 2ayiE1 ARG 49 HB3 0.00 -0.04 0.03 -0.04 1.80 1.76 2ayiE1 ARG 49 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2ayiE1 ARG 49 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 2ayiE1 ARG 49 HD2 -0.02 -0.00 -0.07 -0.04 3.22 3.08 2ayiE1 ARG 49 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2ayiE1 GLU 50 H 0.04 0.25 -0.93 -0.55 8.60 7.41 2ayiE1 GLU 50 HA 0.02 0.13 0.86 -0.75 4.29 4.54 2ayiE1 GLU 50 HB2 0.01 0.17 0.11 -0.04 2.09 2.35 2ayiE1 GLU 50 HB3 0.01 -0.01 0.06 -0.04 1.99 2.02 2ayiE1 GLU 50 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.30 2ayiE1 GLU 50 HG3 -0.01 -0.11 -0.01 -0.04 2.34 2.17 2ayiE1 GLY 51 H 0.08 0.52 -0.05 -0.55 8.43 8.43 2ayiE1 GLY 51 HA2 0.06 -0.00 0.31 -0.51 4.01 3.86 2ayiE1 GLY 51 HA3 0.05 0.12 0.87 -0.51 4.01 4.53 2ayiE1 ALA 52 H 0.08 0.39 0.01 -0.55 8.40 8.33 2ayiE1 ALA 52 HA 0.08 0.19 0.33 -0.75 4.34 4.19 2ayiE1 ALA 52 HB3 0.01 -0.04 -0.31 -0.04 1.41 1.03 2ayiE1 SER 53 H 0.12 0.33 0.01 -0.55 8.46 8.37 2ayiE1 SER 53 HA 0.16 0.21 0.80 -0.75 4.49 4.90 2ayiE1 SER 53 HB2 0.07 -0.03 0.08 -0.04 3.95 4.03 2ayiE1 SER 53 HB3 0.07 0.02 0.03 -0.04 3.93 4.01 2ayiE1 LEU 54 H 0.21 0.10 -0.20 -0.55 8.37 7.94 2ayiE1 LEU 54 HA 0.44 0.03 0.31 -0.75 4.35 4.37 2ayiE1 LEU 54 HB2 0.12 0.28 0.07 -0.04 1.64 2.06 2ayiE1 LEU 54 HB3 0.09 -0.08 -0.12 -0.04 1.64 1.49 2ayiE1 LEU 54 HG 0.07 -0.09 -0.50 -0.04 1.64 1.08 2ayiE1 LEU 54 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.92 2ayiE1 LEU 54 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 2ayiE1 PHE 55 H 0.40 0.19 0.01 -0.55 8.34 8.39 2ayiE1 PHE 55 HA -0.11 0.31 0.81 -0.75 4.62 4.87 2ayiE1 PHE 55 HB2 -0.78 -0.01 0.01 -0.04 3.15 2.33 2ayiE1 PHE 55 HB3 -0.14 -0.04 0.16 -0.04 3.06 3.00 2ayiE1 PHE 55 HD2 -0.19 -0.03 -0.18 -0.04 7.28 6.85 2ayiE1 PHE 55 HE2 -0.08 -0.03 -0.19 -0.04 7.38 7.03 2ayiE1 PHE 55 HZ -0.07 -0.04 -0.13 -0.04 7.32 7.04 2ayiE1 THR 56 H -0.22 0.49 0.13 -0.55 8.28 8.14 2ayiE1 THR 56 HA 0.00 0.13 0.88 -0.75 4.39 4.66 2ayiE1 THR 56 HB -0.08 -0.02 0.08 -0.04 4.32 4.25 2ayiE1 THR 56 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 2ayiE1 VAL 57 H -0.08 0.18 0.14 -0.55 8.24 7.93 2ayiE1 VAL 57 HA -0.20 0.35 1.28 -0.75 4.13 4.81 2ayiE1 VAL 57 HB -0.35 -0.01 -0.19 -0.04 2.12 1.53 2ayiE1 VAL 57 HG13 0.12 0.00 -0.28 -0.04 0.97 0.77 2ayiE1 VAL 57 HG23 -0.39 -0.03 -0.06 -0.04 0.95 0.44 2ayiE1 ILE 58 H -0.16 0.68 0.30 -0.55 8.25 8.52 2ayiE1 ILE 58 HA -0.16 0.13 0.97 -0.75 4.18 4.37 2ayiE1 ILE 58 HB -0.06 0.03 0.19 -0.04 1.89 2.00 2ayiE1 ILE 58 HG12 -0.07 0.04 -0.12 -0.04 1.49 1.29 2ayiE1 ILE 58 HG13 -0.09 0.02 -0.23 -0.04 1.21 0.87 2ayiE1 ILE 58 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2ayiE1 ILE 58 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 2ayiE1 TYR 59 H -0.12 0.16 0.10 -0.55 8.29 7.88 2ayiE1 TYR 59 HA 0.02 0.32 0.70 -0.75 4.56 4.86 2ayiE1 TYR 59 HB2 0.03 0.02 0.09 -0.04 3.06 3.16 2ayiE1 TYR 59 HB3 0.03 -0.17 -0.03 -0.04 2.98 2.77 2ayiE1 TYR 59 HD2 0.05 0.04 -0.23 -0.04 7.15 6.97 2ayiE1 TYR 59 HE2 0.08 0.02 -0.15 -0.04 6.85 6.76 2ayiE1 GLY 60 H 0.14 0.56 0.45 -0.55 8.43 9.03 2ayiE1 GLY 60 HA2 0.05 0.20 0.98 -0.51 4.01 4.72 2ayiE1 GLY 60 HA3 0.03 0.09 0.36 -0.51 4.01 3.97 2ayiE1 ASP 61 H 0.05 0.30 0.13 -0.55 8.40 8.33 2ayiE1 ASP 61 HA 0.03 0.06 0.82 -0.75 4.63 4.79 2ayiE1 ASP 61 HB2 0.04 0.08 0.06 -0.04 2.71 2.86 2ayiE1 ASP 61 HB3 0.04 0.07 0.14 -0.04 2.70 2.92 2ayiE1 GLN 62 H 0.04 0.17 0.22 -0.55 8.47 8.36 2ayiE1 GLN 62 HA 0.02 0.18 0.59 -0.75 4.36 4.40 2ayiE1 GLN 62 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 2ayiE1 GLN 62 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 2ayiE1 GLN 62 HG2 -0.00 0.08 -0.01 -0.04 2.40 2.43 2ayiE1 GLN 62 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 2ayiE1 GLN 62 HE21 0.32 -0.05 0.06 -0.04 6.97 7.27 2ayiE1 GLN 62 HE22 0.14 -0.03 0.08 -0.04 7.69 7.83 2ayiE1 GLU 63 H 0.03 0.07 0.06 -0.55 8.60 8.21 2ayiE1 GLU 63 HA 0.02 0.16 0.39 -0.75 4.29 4.11 2ayiE1 GLU 63 HB2 0.02 -0.09 0.13 -0.04 2.09 2.11 2ayiE1 GLU 63 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 2ayiE1 GLU 63 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 2ayiE1 GLU 63 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2ayiE1 LEU 64 H 0.02 -0.02 -0.64 -0.55 8.37 7.19 2ayiE1 LEU 64 HA 0.02 0.12 0.37 -0.75 4.35 4.10 2ayiE1 LEU 64 HB2 0.03 0.12 0.08 -0.04 1.64 1.82 2ayiE1 LEU 64 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 2ayiE1 LEU 64 HG 0.03 -0.09 -0.02 -0.04 1.64 1.52 2ayiE1 LEU 64 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 2ayiE1 LEU 64 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 2ayiE1 ALA 65 H 0.02 0.22 -0.11 -0.55 8.40 7.98 2ayiE1 ALA 65 HA 0.02 0.08 0.51 -0.75 4.34 4.19 2ayiE1 ALA 65 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2ayiE1 ARG 66 H 0.02 0.69 -0.14 -0.55 8.46 8.47 2ayiE1 ARG 66 HA 0.01 0.02 0.32 -0.75 4.34 3.94 2ayiE1 ARG 66 HB2 0.02 -0.00 0.02 -0.04 1.90 1.90 2ayiE1 ARG 66 HB3 0.02 0.07 0.16 -0.04 1.80 2.00 2ayiE1 ARG 66 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2ayiE1 ARG 66 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 2ayiE1 ARG 66 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2ayiE1 ARG 66 HD3 0.02 0.33 0.08 -0.04 3.22 3.60 2ayiE1 LYS 67 H 0.01 0.49 -0.27 -0.55 8.42 8.10 2ayiE1 LYS 67 HA 0.01 0.06 0.43 -0.75 4.32 4.07 2ayiE1 LYS 67 HB2 0.01 0.08 0.11 -0.04 1.87 2.04 2ayiE1 LYS 67 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 2ayiE1 LYS 67 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2ayiE1 LYS 67 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2ayiE1 LYS 67 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2ayiE1 LYS 67 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2ayiE1 LYS 67 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2ayiE1 LYS 67 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2ayiE1 ARG 68 H 0.01 0.22 -0.54 -0.55 8.46 7.59 2ayiE1 ARG 68 HA 0.01 0.04 0.49 -0.75 4.34 4.13 2ayiE1 ARG 68 HB2 0.02 0.04 0.16 -0.04 1.90 2.07 2ayiE1 ARG 68 HB3 0.01 0.10 0.30 -0.04 1.80 2.17 2ayiE1 ARG 68 HG2 0.01 -0.00 -0.27 -0.04 1.67 1.37 2ayiE1 ARG 68 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 2ayiE1 ARG 68 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2ayiE1 ARG 68 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2ayiE1 LEU 69 H 0.01 0.49 0.08 -0.55 8.37 8.41 2ayiE1 LEU 69 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 2ayiE1 LEU 69 HB2 0.01 0.11 0.06 -0.04 1.64 1.77 2ayiE1 LEU 69 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2ayiE1 LEU 69 HG 0.01 0.11 0.07 -0.04 1.64 1.79 2ayiE1 LEU 69 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 2ayiE1 LEU 69 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2ayiE1 ALA 70 H 0.01 0.29 -0.41 -0.55 8.40 7.73 2ayiE1 ALA 70 HA 0.01 0.06 0.53 -0.75 4.34 4.18 2ayiE1 ALA 70 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 2ayiE1 LEU 71 H 0.01 0.32 -0.21 -0.55 8.37 7.94 2ayiE1 LEU 71 HA 0.01 0.14 0.98 -0.75 4.35 4.73 2ayiE1 LEU 71 HB2 0.01 0.18 0.13 -0.04 1.64 1.92 2ayiE1 LEU 71 HB3 0.01 -0.10 0.06 -0.04 1.64 1.56 2ayiE1 LEU 71 HG 0.01 -0.09 -0.41 -0.04 1.64 1.11 2ayiE1 LEU 71 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2ayiE1 LEU 71 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2ayiE1 ALA 72 H 0.01 0.83 0.25 -0.55 8.40 8.95 2ayiE1 ALA 72 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2ayiE1 ALA 72 HB3 0.01 -0.04 -0.01 -0.04 1.41 1.34 2ayiE1 PRO 73 HA 0.01 0.08 0.60 -0.51 4.44 4.62 2ayiE1 PRO 73 HB2 0.01 0.10 0.03 -0.04 2.28 2.37 2ayiE1 PRO 73 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2ayiE1 PRO 73 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2ayiE1 PRO 73 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2ayiE1 PRO 73 HD2 0.01 0.03 0.19 -0.04 3.68 3.88 2ayiE1 PRO 73 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2ayiE1 GLU 74 H 0.01 0.12 0.15 -0.55 8.60 8.34 2ayiE1 GLU 74 HA 0.01 0.02 0.43 -0.75 4.29 3.99 2ayiE1 GLU 74 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2ayiE1 GLU 74 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 2ayiE1 GLU 74 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 2ayiE1 GLU 74 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 2ayiE1 GLU 75 H 0.01 0.13 0.17 -0.55 8.60 8.36 2ayiE1 GLU 75 HA 0.01 0.01 0.33 -0.75 4.29 3.89 2ayiE1 GLU 75 HB2 0.01 0.21 -0.18 -0.04 2.09 2.09 2ayiE1 GLU 75 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 2ayiE1 GLU 75 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 2ayiE1 GLU 75 HG3 0.01 -0.09 -0.06 -0.04 2.34 2.15 2ayiE1 GLY 76 H 0.01 -0.12 -0.58 -0.55 8.43 7.19 2ayiE1 GLY 76 HA2 0.01 0.17 0.77 -0.51 4.01 4.45 2ayiE1 GLY 76 HA3 0.01 0.17 0.17 -0.51 4.01 3.85 2ayiE1 LEU 77 H 0.01 -0.10 0.06 -0.55 8.37 7.80 2ayiE1 LEU 77 HA 0.02 0.14 0.44 -0.75 4.35 4.19 2ayiE1 LEU 77 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.52 2ayiE1 LEU 77 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 2ayiE1 LEU 77 HG 0.01 0.07 -0.11 -0.04 1.64 1.57 2ayiE1 LEU 77 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 2ayiE1 LEU 77 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2ayiE1 ASP 78 H 0.01 -0.03 -0.46 -0.55 8.40 7.37 2ayiE1 ASP 78 HA 0.02 0.14 0.24 -0.75 4.63 4.27 2ayiE1 ASP 78 HB2 0.02 0.04 -0.13 -0.04 2.71 2.60 2ayiE1 ASP 78 HB3 0.02 0.02 0.10 -0.04 2.70 2.79 2ayiE1 LYS 79 H 0.02 0.18 -1.26 -0.55 8.42 6.81 2ayiE1 LYS 79 HA 0.04 0.06 0.70 -0.75 4.32 4.37 2ayiE1 LYS 79 HB2 0.03 0.12 0.06 -0.04 1.87 2.04 2ayiE1 LYS 79 HB3 0.05 -0.06 -0.10 -0.04 1.79 1.63 2ayiE1 LYS 79 HG2 0.03 0.01 -0.09 -0.04 1.46 1.38 2ayiE1 LYS 79 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.44 2ayiE1 LYS 79 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 2ayiE1 LYS 79 HD3 0.05 0.00 0.09 -0.04 1.68 1.78 2ayiE1 LYS 79 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2ayiE1 LYS 79 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 2ayiE1 ALA 80 H 0.05 0.17 0.22 -0.55 8.40 8.29 2ayiE1 ALA 80 HA 0.03 0.25 0.90 -0.75 4.34 4.77 2ayiE1 ALA 80 HB3 0.07 0.02 -0.10 -0.04 1.41 1.35 2ayiE1 PRO 81 HA -0.50 0.09 0.50 -0.51 4.44 4.02 2ayiE1 PRO 81 HB2 -1.32 -0.01 0.21 -0.04 2.28 1.11 2ayiE1 PRO 81 HB3 -0.89 0.03 0.15 -0.04 2.02 1.26 2ayiE1 PRO 81 HG2 -0.21 0.05 0.07 -0.04 2.03 1.90 2ayiE1 PRO 81 HG3 -0.15 0.07 0.02 -0.04 2.03 1.93 2ayiE1 PRO 81 HD2 0.14 0.11 0.15 -0.04 3.68 4.03 2ayiE1 PRO 81 HD3 0.00 0.25 0.21 -0.04 3.65 4.08 2ayiE1 ALA 82 H -0.09 0.72 -0.28 -0.55 8.40 8.21 2ayiE1 ALA 82 HA 0.00 0.08 0.31 -0.75 4.34 3.97 2ayiE1 ALA 82 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 2ayiE1 TRP 83 H 0.16 0.14 -0.04 -0.55 7.97 7.67 2ayiE1 TRP 83 HA -0.04 0.09 0.30 -0.75 4.62 4.21 2ayiE1 TRP 83 HB2 -0.05 0.06 -0.03 -0.04 3.23 3.16 2ayiE1 TRP 83 HB3 -0.04 0.04 0.09 -0.04 3.23 3.28 2ayiE1 TRP 83 HD1 -0.05 0.04 0.08 -0.04 7.22 7.26 2ayiE1 TRP 83 HE1 -0.06 0.06 0.02 -0.04 10.20 10.18 2ayiE1 TRP 83 HE3 -0.08 0.05 -0.27 -0.04 7.59 7.25 2ayiE1 TRP 83 HZ2 -0.08 0.02 -0.00 -0.04 7.44 7.34 2ayiE1 TRP 83 HZ3 -0.08 0.04 -0.04 -0.04 7.13 7.01 2ayiE1 TRP 83 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.09 2ayiE1 LEU 84 H -2.03 0.04 -0.35 -0.55 8.37 5.48 2ayiE1 LEU 84 HA -0.31 0.06 0.35 -0.75 4.35 3.70 2ayiE1 LEU 84 HB2 -2.14 -0.04 0.08 -0.04 1.64 -0.50 2ayiE1 LEU 84 HB3 -1.43 0.10 0.14 -0.04 1.64 0.41 2ayiE1 LEU 84 HG -0.42 0.03 -0.34 -0.04 1.64 0.87 2ayiE1 LEU 84 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.70 2ayiE1 LEU 84 HD23 -0.54 -0.00 -0.02 -0.04 0.89 0.29 2ayiE1 TYR 85 H -0.70 0.51 -0.00 -0.55 8.29 7.55 2ayiE1 TYR 85 HA -0.11 0.00 0.43 -0.75 4.56 4.12 2ayiE1 TYR 85 HB2 -0.10 0.11 0.03 -0.04 3.06 3.06 2ayiE1 TYR 85 HB3 0.00 -0.00 -0.01 -0.04 2.98 2.93 2ayiE1 TYR 85 HD2 -0.02 -0.02 -0.16 -0.04 7.15 6.91 2ayiE1 TYR 85 HE2 -0.15 -0.02 -0.01 -0.04 6.85 6.63 2ayiE1 GLU 86 H -0.02 0.77 0.01 -0.55 8.60 8.82 2ayiE1 GLU 86 HA -0.04 0.01 0.32 -0.75 4.29 3.83 2ayiE1 GLU 86 HB2 0.02 0.05 -0.00 -0.04 2.09 2.11 2ayiE1 GLU 86 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2ayiE1 GLU 86 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 2ayiE1 GLU 86 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 2ayiE1 GLY 87 H -0.06 0.37 -0.63 -0.55 8.43 7.57 2ayiE1 GLY 87 HA2 -0.04 0.00 0.56 -0.51 4.01 4.03 2ayiE1 GLY 87 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 2ayiE1 MET 88 H -0.15 0.55 0.12 -0.55 8.47 8.44 2ayiE1 MET 88 HA -0.40 -0.03 0.36 -0.75 4.52 3.70 2ayiE1 MET 88 HB2 -0.23 0.09 0.12 -0.04 2.15 2.08 2ayiE1 MET 88 HB3 -0.55 -0.02 0.03 -0.04 2.03 1.45 2ayiE1 MET 88 HG2 -0.15 -0.07 0.01 -0.04 2.63 2.38 2ayiE1 MET 88 HG3 -0.11 0.37 0.04 -0.04 2.56 2.81 2ayiE1 MET 88 HE3 0.04 0.01 -0.07 -0.04 2.10 2.04 2ayiE1 ALA 89 H -0.22 0.41 -0.47 -0.55 8.40 7.57 2ayiE1 ALA 89 HA -0.18 0.06 0.38 -0.75 4.34 3.85 2ayiE1 ALA 89 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 2ayiE1 ARG 90 H -0.10 0.37 -0.03 -0.55 8.46 8.15 2ayiE1 ARG 90 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 2ayiE1 ARG 90 HB2 -0.05 0.10 0.18 -0.04 1.90 2.08 2ayiE1 ARG 90 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 2ayiE1 ARG 90 HG2 -0.04 0.31 0.24 -0.04 1.67 2.14 2ayiE1 ARG 90 HG3 -0.02 -0.07 0.08 -0.04 1.67 1.61 2ayiE1 ARG 90 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2ayiE1 ARG 90 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.20 2ayiE1 ALA 91 H -0.15 0.52 -0.25 -0.55 8.40 7.98 2ayiE1 ALA 91 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 2ayiE1 ALA 91 HB3 -0.17 0.02 0.05 -0.04 1.41 1.28 2ayiE1 PHE 92 H -0.21 0.56 -0.14 -0.55 8.34 8.00 2ayiE1 PHE 92 HA -0.01 0.20 0.46 -0.75 4.62 4.52 2ayiE1 PHE 92 HB2 -0.06 0.11 0.27 -0.04 3.15 3.43 2ayiE1 PHE 92 HB3 -0.05 -0.05 -0.03 -0.04 3.06 2.89 2ayiE1 PHE 92 HD2 -0.09 0.04 -0.07 -0.04 7.28 7.12 2ayiE1 PHE 92 HE2 -0.09 -0.08 -0.11 -0.04 7.38 7.06 2ayiE1 PHE 92 HZ -0.04 -0.11 -0.10 -0.04 7.32 7.03 2ayiE1 ARG 93 H 0.10 0.48 0.02 -0.55 8.46 8.51 2ayiE1 ARG 93 HA 0.07 0.05 0.38 -0.75 4.34 4.08 2ayiE1 ARG 93 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 2ayiE1 ARG 93 HB3 0.03 -0.06 0.04 -0.04 1.80 1.77 2ayiE1 ARG 93 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 2ayiE1 ARG 93 HG3 0.04 0.07 -0.01 -0.04 1.67 1.73 2ayiE1 ARG 93 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.05 2ayiE1 ARG 93 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2ayiE1 GLU 94 H 0.05 0.53 -0.34 -0.55 8.60 8.29 2ayiE1 GLU 94 HA 0.03 0.03 0.52 -0.75 4.29 4.11 2ayiE1 GLU 94 HB2 0.03 0.10 0.08 -0.04 2.09 2.26 2ayiE1 GLU 94 HB3 0.03 -0.08 0.13 -0.04 1.99 2.02 2ayiE1 GLU 94 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2ayiE1 GLU 94 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2ayiE1 GLY 95 H 0.08 0.58 -0.43 -0.55 8.43 8.11 2ayiE1 GLY 95 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 2ayiE1 GLY 95 HA3 0.05 0.10 0.91 -0.51 4.01 4.56 2ayiE1 ALA 96 H 0.10 0.51 0.11 -0.55 8.40 8.57 2ayiE1 ALA 96 HA 0.07 -0.07 0.55 -0.75 4.34 4.14 2ayiE1 ALA 96 HB3 0.12 -0.05 -0.10 -0.04 1.41 1.34 2ayiE1 ALA 97 H 0.06 0.27 0.29 -0.55 8.40 8.48 2ayiE1 ALA 97 HA 0.04 0.09 0.40 -0.75 4.34 4.12 2ayiE1 ALA 97 HB3 0.03 0.00 0.19 -0.04 1.41 1.59 2ayiE1 ARG 98 H 0.05 0.42 0.15 -0.55 8.46 8.52 2ayiE1 ARG 98 HA 0.04 0.26 0.95 -0.75 4.34 4.84 2ayiE1 ARG 98 HB2 -0.58 0.10 -0.19 -0.04 1.90 1.18 2ayiE1 ARG 98 HB3 -0.28 -0.03 0.07 -0.04 1.80 1.52 2ayiE1 ARG 98 HG2 0.08 0.13 -0.10 -0.04 1.67 1.74 2ayiE1 ARG 98 HG3 -0.02 -0.08 -0.09 -0.04 1.67 1.44 2ayiE1 ARG 98 HD2 -0.28 -0.01 -0.06 -0.04 3.22 2.84 2ayiE1 ARG 98 HD3 0.06 0.02 -0.28 -0.04 3.22 2.98 2ayiE1 LEU 99 H -0.02 0.38 0.17 -0.55 8.37 8.36 2ayiE1 LEU 99 HA 0.08 0.08 0.59 -0.75 4.35 4.35 2ayiE1 LEU 99 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 2ayiE1 LEU 99 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2ayiE1 LEU 99 HG 0.09 -0.07 -0.15 -0.04 1.64 1.47 2ayiE1 LEU 99 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 2ayiE1 LEU 99 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.84 2ayiE1 ALA 100 H 0.10 0.15 0.06 -0.55 8.40 8.17 2ayiE1 ALA 100 HA 0.06 -0.03 0.75 -0.75 4.34 4.37 2ayiE1 ALA 100 HB3 0.09 0.07 0.01 -0.04 1.41 1.54 2ayiE1 VAL 101 H 0.09 0.74 0.37 -0.55 8.24 8.90 2ayiE1 VAL 101 HA 0.13 0.43 0.91 -0.75 4.13 4.85 2ayiE1 VAL 101 HB 0.15 -0.08 0.29 -0.04 2.12 2.44 2ayiE1 VAL 101 HG13 0.13 -0.03 -0.08 -0.04 0.97 0.95 2ayiE1 VAL 101 HG23 0.29 -0.02 -0.06 -0.04 0.95 1.12 2ayiE1 SER 102 H 0.01 0.61 0.48 -0.55 8.46 9.01 2ayiE1 SER 102 HA -0.10 0.14 0.92 -0.75 4.49 4.70 2ayiE1 SER 102 HB2 -0.06 -0.13 0.03 -0.04 3.95 3.75 2ayiE1 SER 102 HB3 0.01 0.10 -0.14 -0.04 3.93 3.86 2ayiE1 GLY 103 H -0.29 0.07 -0.02 -0.55 8.43 7.64 2ayiE1 GLY 103 HA2 -1.16 -0.01 0.31 -0.51 4.01 2.64 2ayiE1 GLY 103 HA3 -0.78 0.30 0.70 -0.51 4.01 3.72 2ayiE1 SER 104 H -0.38 0.16 0.14 -0.55 8.46 7.83 2ayiE1 SER 104 HA -0.53 0.18 0.94 -0.75 4.49 4.33 2ayiE1 SER 104 HB2 -0.17 0.01 -0.03 -0.04 3.95 3.72 2ayiE1 SER 104 HB3 -0.08 0.03 -0.00 -0.04 3.93 3.84 2ayiE1 ASP 105 H 0.03 0.12 0.07 -0.55 8.40 8.07 2ayiE1 ASP 105 HA 0.26 0.51 0.70 -0.75 4.63 5.34 2ayiE1 ASP 105 HB2 0.28 -0.16 0.03 -0.04 2.71 2.83 2ayiE1 ASP 105 HB3 0.25 -0.05 0.13 -0.04 2.70 2.99 2ayiE1 PRO 106 HA 0.07 0.04 0.39 -0.51 4.44 4.43 2ayiE1 PRO 106 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 2ayiE1 PRO 106 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 2ayiE1 PRO 106 HG2 0.06 -0.07 0.11 -0.04 2.03 2.08 2ayiE1 PRO 106 HG3 0.08 0.11 0.10 -0.04 2.03 2.28 2ayiE1 PRO 106 HD2 0.21 0.43 0.39 -0.04 3.68 4.67 2ayiE1 PRO 106 HD3 0.27 0.22 0.26 -0.04 3.65 4.36 2ayiE1 LYS 107 H 0.06 0.18 -0.24 -0.55 8.42 7.86 2ayiE1 LYS 107 HA 0.02 0.13 0.59 -0.75 4.32 4.31 2ayiE1 LYS 107 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2ayiE1 LYS 107 HB3 0.01 0.03 0.17 -0.04 1.79 1.95 2ayiE1 LYS 107 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 2ayiE1 LYS 107 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 2ayiE1 LYS 107 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.66 2ayiE1 LYS 107 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 2ayiE1 LYS 107 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2ayiE1 LYS 107 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 2ayiE1 ALA 108 H 0.04 0.38 -0.42 -0.55 8.40 7.85 2ayiE1 ALA 108 HA 0.03 0.15 0.66 -0.75 4.34 4.43 2ayiE1 ALA 108 HB3 0.05 -0.02 0.06 -0.04 1.41 1.45 2ayiE1 LEU 109 H 0.02 0.17 0.05 -0.55 8.37 8.07 2ayiE1 LEU 109 HA 0.01 0.19 0.60 -0.75 4.35 4.40 2ayiE1 LEU 109 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2ayiE1 LEU 109 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 2ayiE1 LEU 109 HG 0.01 -0.10 -0.11 -0.04 1.64 1.40 2ayiE1 LEU 109 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2ayiE1 LEU 109 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2ayiE1 GLU 110 H 0.01 0.07 -0.82 -0.55 8.60 7.32 2ayiE1 GLU 110 HA 0.00 0.04 0.46 -0.75 4.29 4.04 2ayiE1 GLU 110 HB2 0.01 -0.09 -0.01 -0.04 2.09 1.96 2ayiE1 GLU 110 HB3 0.00 0.12 -0.05 -0.04 1.99 2.03 2ayiE1 GLU 110 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2ayiE1 GLU 110 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 2ayiE1 GLY 111 H 0.00 0.11 0.16 -0.55 8.43 8.16 2ayiE1 GLY 111 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2ayiE1 GLY 111 HA3 0.00 0.14 0.51 -0.51 4.01 4.15 2ayiE1 LEU 112 H 0.00 0.21 -0.13 -0.55 8.37 7.90 2ayiE1 LEU 112 HA 0.00 0.24 0.88 -0.75 4.35 4.72 2ayiE1 LEU 112 HB2 0.01 0.11 -0.04 -0.04 1.64 1.67 2ayiE1 LEU 112 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 2ayiE1 LEU 112 HG 0.01 0.05 -0.56 -0.04 1.64 1.10 2ayiE1 LEU 112 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 2ayiE1 LEU 112 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2ayiE1 PRO 113 HA 0.00 0.12 0.46 -0.51 4.44 4.51 2ayiE1 PRO 113 HB2 0.00 -0.14 0.16 -0.04 2.28 2.26 2ayiE1 PRO 113 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 2ayiE1 PRO 113 HG2 0.00 -0.03 0.13 -0.04 2.03 2.10 2ayiE1 PRO 113 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 2ayiE1 PRO 113 HD2 0.00 0.15 0.22 -0.04 3.68 4.01 2ayiE1 PRO 113 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2ayiE1 PRO 114 HA 0.00 0.04 0.39 -0.51 4.44 4.36 2ayiE1 PRO 114 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2ayiE1 PRO 114 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2ayiE1 PRO 114 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2ayiE1 PRO 114 HG3 0.00 0.13 0.17 -0.04 2.03 2.29 2ayiE1 PRO 114 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2ayiE1 PRO 114 HD3 0.00 0.21 0.23 -0.04 3.65 4.04 2ayiE1 GLU 115 H 0.00 0.08 -0.51 -0.55 8.60 7.63 2ayiE1 GLU 115 HA 0.00 0.11 0.43 -0.75 4.29 4.07 2ayiE1 GLU 115 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2ayiE1 GLU 115 HB3 0.00 0.03 -0.02 -0.04 1.99 1.97 2ayiE1 GLU 115 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2ayiE1 GLU 115 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2ayiE1 LYS 116 H 0.00 0.36 -0.06 -0.55 8.42 8.17 2ayiE1 LYS 116 HA 0.00 0.05 0.49 -0.75 4.32 4.11 2ayiE1 LYS 116 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 2ayiE1 LYS 116 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 2ayiE1 LYS 116 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2ayiE1 LYS 116 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 2ayiE1 LYS 116 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 2ayiE1 LYS 116 HD3 0.01 0.10 0.04 -0.04 1.68 1.78 2ayiE1 LYS 116 HE2 0.00 -0.07 0.03 -0.04 2.99 2.92 2ayiE1 LYS 116 HE3 0.00 -0.07 0.05 -0.04 2.99 2.93 2ayiE1 VAL 117 H 0.00 0.37 -0.04 -0.55 8.24 8.03 2ayiE1 VAL 117 HA 0.00 0.02 0.27 -0.75 4.13 3.68 2ayiE1 VAL 117 HB 0.00 0.07 -0.01 -0.04 2.12 2.14 2ayiE1 VAL 117 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2ayiE1 VAL 117 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 2ayiE1 GLY 118 H 0.00 0.36 -0.60 -0.55 8.43 7.64 2ayiE1 GLY 118 HA2 0.00 0.02 0.55 -0.51 4.01 4.07 2ayiE1 GLY 118 HA3 0.00 0.14 0.29 -0.51 4.01 3.93 2ayiE1 ARG 119 H 0.00 0.37 0.03 -0.55 8.46 8.31 2ayiE1 ARG 119 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 2ayiE1 ARG 119 HB2 0.00 0.15 0.27 -0.04 1.90 2.29 2ayiE1 ARG 119 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2ayiE1 ARG 119 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 2ayiE1 ARG 119 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 2ayiE1 ARG 119 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 2ayiE1 ARG 119 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 2ayiE1 ALA 120 H 0.00 0.31 -0.74 -0.55 8.40 7.44 2ayiE1 ALA 120 HA 0.01 0.19 0.59 -0.75 4.34 4.38 2ayiE1 ALA 120 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 2ayiE1 GLN 121 H -0.00 0.52 0.15 -0.55 8.47 8.59 2ayiE1 GLN 121 HA -0.01 0.01 0.61 -0.75 4.36 4.22 2ayiE1 GLN 121 HB2 -0.01 0.11 0.21 -0.04 2.15 2.42 2ayiE1 GLN 121 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2ayiE1 GLN 121 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.32 2ayiE1 GLN 121 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.37 2ayiE1 GLN 121 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2ayiE1 GLN 121 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 2ayiE1 LYS 122 H -0.00 0.87 0.00 -0.55 8.42 8.74 2ayiE1 LYS 122 HA -0.00 0.03 0.40 -0.75 4.32 3.99 2ayiE1 LYS 122 HB2 0.00 0.08 -0.08 -0.04 1.87 1.83 2ayiE1 LYS 122 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 2ayiE1 LYS 122 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2ayiE1 LYS 122 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 2ayiE1 LYS 122 HD2 0.00 -0.02 -0.19 -0.04 1.69 1.44 2ayiE1 LYS 122 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2ayiE1 LYS 122 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2ayiE1 LYS 122 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.86 2ayiE1 ALA 123 H 0.01 0.19 -0.72 -0.55 8.40 7.33 2ayiE1 ALA 123 HA 0.01 0.11 0.58 -0.75 4.34 4.29 2ayiE1 ALA 123 HB3 0.02 0.08 -0.05 -0.04 1.41 1.42 2ayiE1 ASN 124 H 0.01 0.29 -0.12 -0.55 8.53 8.16 2ayiE1 ASN 124 HA 0.06 0.01 0.45 -0.75 4.76 4.53 2ayiE1 ASN 124 HB2 0.00 0.18 0.24 -0.04 2.88 3.26 2ayiE1 ASN 124 HB3 -0.04 0.01 0.24 -0.04 2.79 2.96 2ayiE1 ASN 124 HD21 -0.22 -0.02 -0.04 -0.04 7.03 6.71 2ayiE1 ASN 124 HD22 -0.19 0.02 -0.09 -0.04 7.74 7.45 2ayiE1 ALA 125 H -0.03 0.67 0.04 -0.55 8.40 8.53 2ayiE1 ALA 125 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 2ayiE1 ALA 125 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2ayiE1 ARG 126 H 0.00 0.15 -0.99 -0.55 8.46 7.07 2ayiE1 ARG 126 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2ayiE1 ARG 126 HB2 0.01 0.13 0.13 -0.04 1.90 2.12 2ayiE1 ARG 126 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 2ayiE1 ARG 126 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 2ayiE1 ARG 126 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 2ayiE1 ARG 126 HD2 0.01 0.06 0.02 -0.04 3.22 3.27 2ayiE1 ARG 126 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2ayiE1 ALA 127 H 0.04 0.49 -0.09 -0.55 8.40 8.29 2ayiE1 ALA 127 HA 0.03 0.14 0.72 -0.75 4.34 4.48 2ayiE1 ALA 127 HB3 0.13 -0.02 0.01 -0.04 1.41 1.50 2ayiE1 TYR 128 H -0.00 0.53 0.01 -0.55 8.29 8.28 2ayiE1 TYR 128 HA -0.34 -0.00 0.36 -0.75 4.56 3.82 2ayiE1 TYR 128 HB2 -0.86 -0.00 0.02 -0.04 3.06 2.18 2ayiE1 TYR 128 HB3 -0.32 0.06 0.01 -0.04 2.98 2.68 2ayiE1 TYR 128 HD2 -0.61 0.01 -0.04 -0.04 7.15 6.48 2ayiE1 TYR 128 HE2 -0.15 0.04 -0.05 -0.04 6.85 6.65 2ayiE1 LYS 129 H -0.06 0.38 -0.43 -0.55 8.42 7.76 2ayiE1 LYS 129 HA -0.17 -0.06 0.30 -0.75 4.32 3.63 2ayiE1 LYS 129 HB2 -0.06 0.16 0.09 -0.04 1.87 2.03 2ayiE1 LYS 129 HB3 -0.07 0.11 0.01 -0.04 1.79 1.79 2ayiE1 LYS 129 HG2 -0.08 -0.03 -0.24 -0.04 1.46 1.07 2ayiE1 LYS 129 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.26 2ayiE1 LYS 129 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 2ayiE1 LYS 129 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.62 2ayiE1 LYS 129 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 2ayiE1 LYS 129 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2ayiE1 PRO 130 HA -0.11 0.03 0.36 -0.51 4.44 4.21 2ayiE1 PRO 130 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.17 2ayiE1 PRO 130 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 2ayiE1 PRO 130 HG2 -0.09 0.01 -0.09 -0.04 2.03 1.81 2ayiE1 PRO 130 HG3 -0.04 0.01 0.03 -0.04 2.03 1.98 2ayiE1 PRO 130 HD2 -0.09 0.25 -0.51 -0.04 3.68 3.29 2ayiE1 PRO 130 HD3 -0.06 0.09 0.02 -0.04 3.65 3.66 2ayiE1 ALA 131 H -0.37 0.57 -0.38 -0.55 8.40 7.67 2ayiE1 ALA 131 HA -0.15 0.06 0.47 -0.75 4.34 3.96 2ayiE1 ALA 131 HB3 -0.64 0.01 0.05 -0.04 1.41 0.79 2ayiE1 LEU 132 H -0.94 0.33 -0.02 -0.55 8.37 7.19 2ayiE1 LEU 132 HA -0.40 -0.00 0.29 -0.75 4.35 3.49 2ayiE1 LEU 132 HB2 -0.34 -0.05 0.02 -0.04 1.64 1.22 2ayiE1 LEU 132 HB3 -0.28 0.16 0.14 -0.04 1.64 1.62 2ayiE1 LEU 132 HG -0.18 0.00 -0.23 -0.04 1.64 1.19 2ayiE1 LEU 132 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 2ayiE1 LEU 132 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2ayiE1 GLU 133 H -0.22 0.64 -0.20 -0.55 8.60 8.26 2ayiE1 GLU 133 HA -0.15 -0.07 0.30 -0.75 4.29 3.63 2ayiE1 GLU 133 HB2 -0.13 0.08 0.02 -0.04 2.09 2.02 2ayiE1 GLU 133 HB3 -0.09 0.05 -0.11 -0.04 1.99 1.81 2ayiE1 GLU 133 HG2 -0.08 -0.03 0.00 -0.04 2.34 2.19 2ayiE1 GLU 133 HG3 -0.10 -0.03 -0.04 -0.04 2.34 2.13 2ayiE1 ALA 134 H -0.14 0.40 -0.31 -0.55 8.40 7.80 2ayiE1 ALA 134 HA -0.06 0.02 0.41 -0.75 4.34 3.95 2ayiE1 ALA 134 HB3 0.07 0.01 0.14 -0.04 1.41 1.60 2ayiE1 ILE 135 H -0.33 0.41 -0.26 -0.55 8.25 7.51 2ayiE1 ILE 135 HA -0.69 0.09 0.56 -0.75 4.18 3.39 2ayiE1 ILE 135 HB -0.69 -0.01 0.06 -0.04 1.89 1.20 2ayiE1 ILE 135 HG12 -0.99 0.04 -0.12 -0.04 1.49 0.38 2ayiE1 ILE 135 HG13 -0.46 0.05 -0.17 -0.04 1.21 0.59 2ayiE1 ILE 135 HG23 -2.40 -0.02 -0.18 -0.04 0.93 -1.71 2ayiE1 ILE 135 HD13 -0.36 -0.04 -0.14 -0.04 0.88 0.30 2ayiE1 THR 136 H -0.37 0.79 0.10 -0.55 8.28 8.25 2ayiE1 THR 136 HA -0.31 -0.05 0.31 -0.75 4.39 3.59 2ayiE1 THR 136 HB -0.16 0.03 0.04 -0.04 4.32 4.19 2ayiE1 THR 136 HG23 -0.10 -0.03 -0.11 -0.04 1.22 0.94 2ayiE1 GLU 137 H -0.16 0.57 -0.21 -0.55 8.60 8.25 2ayiE1 GLU 137 HA 0.05 -0.00 0.56 -0.75 4.29 4.14 2ayiE1 GLU 137 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.02 2ayiE1 GLU 137 HB3 -0.02 0.06 0.13 -0.04 1.99 2.11 2ayiE1 GLU 137 HG2 0.06 0.05 -0.07 -0.04 2.34 2.34 2ayiE1 GLU 137 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.24 2ayiE1 PHE 138 H 0.22 0.18 0.03 -0.55 8.34 8.21 2ayiE1 PHE 138 HA 0.25 0.11 0.34 -0.75 4.62 4.56 2ayiE1 PHE 138 HB2 0.09 -0.07 0.27 -0.04 3.15 3.40 2ayiE1 PHE 138 HB3 0.11 -0.02 0.01 -0.04 3.06 3.12 2ayiE1 PHE 138 HD2 0.10 -0.03 0.07 -0.04 7.28 7.38 2ayiE1 PHE 138 HE2 -0.26 -0.06 0.03 -0.04 7.38 7.05 2ayiE1 PHE 138 HZ 0.10 -0.12 0.02 -0.04 7.32 7.28 2ayiE1 VAL 139 H 0.09 0.19 0.35 -0.55 8.24 8.32 2ayiE1 VAL 139 HA 0.10 0.05 0.86 -0.75 4.13 4.38 2ayiE1 VAL 139 HB 0.05 -0.06 0.03 -0.04 2.12 2.11 2ayiE1 VAL 139 HG13 0.03 0.08 0.01 -0.04 0.97 1.05 2ayiE1 VAL 139 HG23 0.01 0.15 0.07 -0.04 0.95 1.14 2ayiE1 THR 140 H 0.08 0.08 0.16 -0.55 8.28 8.05 2ayiE1 THR 140 HA 0.08 0.23 0.81 -0.75 4.39 4.76 2ayiE1 THR 140 HB 0.03 -0.05 -0.18 -0.04 4.32 4.08 2ayiE1 THR 140 HG23 0.08 0.09 -0.29 -0.04 1.22 1.06 2ayiE1 ASN 141 H 0.08 0.15 0.07 -0.55 8.53 8.28 2ayiE1 ASN 141 HA 0.09 0.13 0.62 -0.75 4.76 4.84 2ayiE1 ASN 141 HB2 -0.01 0.20 0.11 -0.04 2.88 3.14 2ayiE1 ASN 141 HB3 0.02 0.06 0.06 -0.04 2.79 2.89 2ayiE1 ASN 141 HD21 0.02 -0.21 -0.02 -0.04 7.03 6.78 2ayiE1 ASN 141 HD22 0.00 0.38 -0.08 -0.04 7.74 8.00 2ayiE1 TRP 142 H -0.14 0.25 0.18 -0.55 7.97 7.71 2ayiE1 TRP 142 HA -0.06 0.01 0.92 -0.75 4.62 4.73 2ayiE1 TRP 142 HB2 -0.12 0.14 0.17 -0.04 3.23 3.38 2ayiE1 TRP 142 HB3 -0.23 -0.08 -0.05 -0.04 3.23 2.84 2ayiE1 TRP 142 HD1 -0.09 0.26 0.05 -0.04 7.22 7.39 2ayiE1 TRP 142 HE1 -0.87 0.12 0.04 -0.04 10.20 9.44 2ayiE1 TRP 142 HE3 -0.03 0.14 -0.22 -0.04 7.59 7.44 2ayiE1 TRP 142 HZ2 -0.59 0.05 -0.07 -0.04 7.44 6.79 2ayiE1 TRP 142 HZ3 0.01 -0.06 -0.15 -0.04 7.13 6.89 2ayiE1 TRP 142 HH2 -0.03 -0.10 -0.10 -0.04 7.19 6.92 2ayiE1 THR 143 H 0.25 0.44 0.29 -0.55 8.28 8.72 2ayiE1 THR 143 HA -0.13 0.27 0.67 -0.75 4.39 4.44 2ayiE1 THR 143 HB 0.03 -0.17 -0.11 -0.04 4.32 4.03 2ayiE1 THR 143 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 2ayiE1 ILE 144 H 0.06 0.31 0.09 -0.55 8.25 8.15 2ayiE1 ILE 144 HA 0.15 0.27 0.90 -0.75 4.18 4.74 2ayiE1 ILE 144 HB 0.17 0.14 0.22 -0.04 1.89 2.39 2ayiE1 ILE 144 HG12 0.22 0.07 0.12 -0.04 1.49 1.85 2ayiE1 ILE 144 HG13 0.45 0.07 -0.43 -0.04 1.21 1.26 2ayiE1 ILE 144 HG23 0.12 -0.05 -0.13 -0.04 0.93 0.83 2ayiE1 ILE 144 HD13 0.22 -0.05 -0.07 -0.04 0.88 0.93 2ayiE1 VAL 145 H 0.13 0.21 0.20 -0.55 8.24 8.23 2ayiE1 VAL 145 HA 0.13 0.22 0.92 -0.75 4.13 4.65 2ayiE1 VAL 145 HB 0.25 -0.10 0.01 -0.04 2.12 2.24 2ayiE1 VAL 145 HG13 0.30 0.01 -0.05 -0.04 0.97 1.19 2ayiE1 VAL 145 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 2ayiE1 PRO 146 HA -0.04 0.18 1.05 -0.51 4.44 5.12 2ayiE1 PRO 146 HB2 -0.18 -0.01 -0.06 -0.04 2.28 1.99 2ayiE1 PRO 146 HB3 -0.00 -0.03 -0.15 -0.04 2.02 1.80 2ayiE1 PRO 146 HG2 0.14 -0.01 0.09 -0.04 2.03 2.21 2ayiE1 PRO 146 HG3 0.24 0.02 -0.00 -0.04 2.03 2.25 2ayiE1 PRO 146 HD2 0.17 0.10 0.26 -0.04 3.68 4.17 2ayiE1 PRO 146 HD3 0.16 0.26 0.27 -0.04 3.65 4.30 2ayiE1 PHE 147 H -0.16 0.37 0.28 -0.55 8.34 8.28 2ayiE1 PHE 147 HA -0.21 0.17 0.76 -0.75 4.62 4.59 2ayiE1 PHE 147 HB2 -1.09 0.04 -0.10 -0.04 3.15 1.96 2ayiE1 PHE 147 HB3 -0.59 -0.01 0.00 -0.04 3.06 2.42 2ayiE1 PHE 147 HD2 -0.18 0.09 -0.04 -0.04 7.28 7.11 2ayiE1 PHE 147 HE2 0.10 0.01 0.01 -0.04 7.38 7.47 2ayiE1 PHE 147 HZ 0.40 0.00 0.01 -0.04 7.32 7.69 2ayiE1 ALA 148 H -1.15 0.10 0.09 -0.55 8.40 6.89 2ayiE1 ALA 148 HA 0.05 -0.00 0.29 -0.75 4.34 3.92 2ayiE1 ALA 148 HB3 0.13 -0.02 0.07 -0.04 1.41 1.54 2ayiE1 HIS 149 H 0.16 0.04 0.09 -0.55 8.41 8.15 2ayiE1 HIS 149 HA 0.03 0.19 0.50 -0.75 4.63 4.60 2ayiE1 HIS 149 HB2 -0.15 0.58 0.02 -0.04 3.26 3.67 2ayiE1 HIS 149 HB3 -0.13 -0.14 -0.23 -0.04 3.20 2.66 2ayiE1 HIS 149 HD2 -0.01 -0.04 -0.47 -0.04 6.97 6.40 2ayiE1 HIS 149 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.66 2ayiE1 PRO 150 HA -0.05 0.03 0.47 -0.51 4.44 4.38 2ayiE1 PRO 150 HB2 -0.19 0.07 0.07 -0.04 2.28 2.18 2ayiE1 PRO 150 HB3 -0.08 0.08 0.17 -0.04 2.02 2.14 2ayiE1 PRO 150 HG2 -0.06 0.11 0.08 -0.04 2.03 2.11 2ayiE1 PRO 150 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2ayiE1 PRO 150 HD2 -0.29 0.17 0.18 -0.04 3.68 3.70 2ayiE1 PRO 150 HD3 -0.01 0.17 0.14 -0.04 3.65 3.90 2ayiE1 GLY 151 H -0.17 0.09 -1.34 -0.55 8.43 6.46 2ayiE1 GLY 151 HA2 0.03 0.28 0.73 -0.51 4.01 4.54 2ayiE1 GLY 151 HA3 0.12 -0.03 0.18 -0.51 4.01 3.76 2ayiE1 TRP 152 H 0.24 0.58 0.24 -0.55 7.97 8.48 2ayiE1 TRP 152 HA 0.03 0.31 0.98 -0.75 4.62 5.19 2ayiE1 TRP 152 HB2 0.10 -0.02 -0.01 -0.04 3.23 3.26 2ayiE1 TRP 152 HB3 0.02 -0.07 0.07 -0.04 3.23 3.21 2ayiE1 TRP 152 HD1 0.04 0.17 0.09 -0.04 7.22 7.48 2ayiE1 TRP 152 HE1 0.01 -0.00 0.03 -0.04 10.20 10.19 2ayiE1 TRP 152 HE3 -0.11 -0.12 -0.13 -0.04 7.59 7.18 2ayiE1 TRP 152 HZ2 -0.12 -0.06 -0.06 -0.04 7.44 7.16 2ayiE1 TRP 152 HZ3 -0.39 0.03 -0.16 -0.04 7.13 6.57 2ayiE1 TRP 152 HH2 -0.60 0.03 -0.11 -0.04 7.19 6.47 2ayiE1 ALA 153 H 0.26 0.33 0.26 -0.55 8.40 8.70 2ayiE1 ALA 153 HA 0.19 0.11 0.38 -0.75 4.34 4.26 2ayiE1 ALA 153 HB3 0.01 -0.05 -0.14 -0.04 1.41 1.18 2ayiE1 ARG 154 H 0.08 -0.14 -0.67 -0.55 8.46 7.19 2ayiE1 ARG 154 HA 0.00 0.25 0.46 -0.75 4.34 4.31 2ayiE1 ARG 154 HB2 -0.01 -0.06 -0.13 -0.04 1.90 1.66 2ayiE1 ARG 154 HB3 0.00 0.00 -0.21 -0.04 1.80 1.56 2ayiE1 ARG 154 HG2 -0.02 0.05 0.06 -0.04 1.67 1.73 2ayiE1 ARG 154 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.56 2ayiE1 ARG 154 HD2 -0.03 0.06 0.08 -0.04 3.22 3.28 2ayiE1 ARG 154 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2ayiE1 ALA 155 H 0.03 0.31 -0.56 -0.55 8.40 7.64 2ayiE1 ALA 155 HA -0.11 0.23 0.82 -0.75 4.34 4.52 2ayiE1 ALA 155 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 2ayiE1 VAL 156 H -0.11 0.79 0.16 -0.55 8.24 8.53 2ayiE1 VAL 156 HA -0.32 0.07 0.39 -0.75 4.13 3.52 2ayiE1 VAL 156 HB -0.01 -0.11 0.08 -0.04 2.12 2.03 2ayiE1 VAL 156 HG13 -0.73 0.03 -0.16 -0.04 0.97 0.07 2ayiE1 VAL 156 HG23 -0.52 -0.01 -0.02 -0.04 0.95 0.36 2ayiE1 PHE 157 H 0.18 0.20 -0.09 -0.55 8.34 8.08 2ayiE1 PHE 157 HA -0.09 0.26 0.86 -0.75 4.62 4.90 2ayiE1 PHE 157 HB2 -0.08 0.08 0.19 -0.04 3.15 3.30 2ayiE1 PHE 157 HB3 -0.07 -0.05 0.06 -0.04 3.06 2.96 2ayiE1 PHE 157 HD2 -0.07 -0.02 0.04 -0.04 7.28 7.18 2ayiE1 PHE 157 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.25 2ayiE1 PHE 157 HZ 0.00 0.03 -0.13 -0.04 7.32 7.19 2ayiE1 PRO 158 HA -0.02 0.26 0.57 -0.51 4.44 4.74 2ayiE1 PRO 158 HB2 -0.03 -0.04 0.08 -0.04 2.28 2.25 2ayiE1 PRO 158 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 2ayiE1 PRO 158 HG2 -0.10 -0.00 -0.03 -0.04 2.03 1.86 2ayiE1 PRO 158 HG3 -0.13 0.16 -0.26 -0.04 2.03 1.77 2ayiE1 PRO 158 HD2 -0.03 0.04 0.08 -0.04 3.68 3.72 2ayiE1 PRO 158 HD3 -0.12 0.37 -0.04 -0.04 3.65 3.82 2ayiE1 GLY 159 H 0.08 0.05 -0.97 -0.55 8.43 7.05 2ayiE1 GLY 159 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 2ayiE1 GLY 159 HA3 0.00 0.00 0.20 -0.51 4.01 3.71 2ayiE1 LEU 160 H -0.02 0.32 0.18 -0.55 8.37 8.30 2ayiE1 LEU 160 HA -0.03 0.03 0.25 -0.75 4.35 3.84 2ayiE1 LEU 160 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 2ayiE1 LEU 160 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2ayiE1 LEU 160 HG -0.02 0.07 0.10 -0.04 1.64 1.75 2ayiE1 LEU 160 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2ayiE1 LEU 160 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 2ayiE1 PRO 161 HA -0.06 -0.09 0.42 -0.51 4.44 4.19 2ayiE1 PRO 161 HB2 -0.11 0.07 0.09 -0.04 2.28 2.29 2ayiE1 PRO 161 HB3 -0.09 -0.07 0.08 -0.04 2.02 1.90 2ayiE1 PRO 161 HG2 -0.06 0.07 0.01 -0.04 2.03 2.00 2ayiE1 PRO 161 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2ayiE1 PRO 161 HD2 -0.05 0.17 -0.43 -0.04 3.68 3.32 2ayiE1 PRO 161 HD3 -0.04 0.06 0.02 -0.04 3.65 3.65 2ayiE1 GLU 162 H -0.06 0.12 0.27 -0.55 8.60 8.39 2ayiE1 GLU 162 HA -0.07 0.17 0.52 -0.75 4.29 4.15 2ayiE1 GLU 162 HB2 -0.04 0.17 0.16 -0.04 2.09 2.34 2ayiE1 GLU 162 HB3 -0.05 -0.06 0.17 -0.04 1.99 2.02 2ayiE1 GLU 162 HG2 -0.05 -0.08 -0.06 -0.04 2.34 2.11 2ayiE1 GLU 162 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 2ayiE1 GLU 163 H -0.07 0.13 0.08 -0.55 8.60 8.18 2ayiE1 GLU 163 HA -0.09 0.07 0.39 -0.75 4.29 3.90 2ayiE1 GLU 163 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 2ayiE1 GLU 163 HB3 -0.08 -0.01 0.06 -0.04 1.99 1.92 2ayiE1 GLU 163 HG2 -0.10 0.02 -0.15 -0.04 2.34 2.07 2ayiE1 GLU 163 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 2ayiE1 GLU 164 H -0.15 -0.00 -0.72 -0.55 8.60 7.18 2ayiE1 GLU 164 HA -0.37 0.11 0.66 -0.75 4.29 3.93 2ayiE1 GLU 164 HB2 -0.15 -0.05 -0.03 -0.04 2.09 1.82 2ayiE1 GLU 164 HB3 -0.16 0.13 -0.01 -0.04 1.99 1.91 2ayiE1 GLU 164 HG2 -0.23 0.05 -0.07 -0.04 2.34 2.05 2ayiE1 GLU 164 HG3 -0.22 -0.02 0.02 -0.04 2.34 2.08 2ayiE1 ALA 165 H -0.20 0.32 -0.12 -0.55 8.40 7.86 2ayiE1 ALA 165 HA -0.37 0.10 0.52 -0.75 4.34 3.83 2ayiE1 ALA 165 HB3 -0.09 0.10 0.10 -0.04 1.41 1.48 2ayiE1 VAL 166 H -0.23 0.49 -0.06 -0.55 8.24 7.90 2ayiE1 VAL 166 HA -0.13 -0.10 0.43 -0.75 4.13 3.57 2ayiE1 VAL 166 HB -0.28 0.20 0.08 -0.04 2.12 2.08 2ayiE1 VAL 166 HG13 0.14 -0.00 -0.14 -0.04 0.97 0.92 2ayiE1 VAL 166 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 2ayiE1 ARG 167 H -0.76 0.24 -0.38 -0.55 8.46 7.00 2ayiE1 ARG 167 HA -3.45 -0.03 0.29 -0.75 4.34 0.40 2ayiE1 ARG 167 HB2 -0.61 -0.14 0.27 -0.04 1.90 1.38 2ayiE1 ARG 167 HB3 -0.51 0.09 -0.05 -0.04 1.80 1.30 2ayiE1 ARG 167 HG2 -0.29 -0.01 0.06 -0.04 1.67 1.39 2ayiE1 ARG 167 HG3 -0.98 -0.02 0.07 -0.04 1.67 0.70 2ayiE1 ARG 167 HD2 -0.25 -0.05 -0.14 -0.04 3.22 2.74 2ayiE1 ARG 167 HD3 -0.16 0.02 -0.02 -0.04 3.22 3.02 2ayiE1 ARG 168 H -0.60 0.36 -0.78 -0.55 8.46 6.88 2ayiE1 ARG 168 HA -0.21 0.13 0.74 -0.75 4.34 4.25 2ayiE1 ARG 168 HB2 -0.69 0.14 0.16 -0.04 1.90 1.47 2ayiE1 ARG 168 HB3 -1.28 -0.05 0.20 -0.04 1.80 0.62 2ayiE1 ARG 168 HG2 -0.83 -0.00 0.01 -0.04 1.67 0.80 2ayiE1 ARG 168 HG3 -0.19 -0.02 -0.03 -0.04 1.67 1.39 2ayiE1 ARG 168 HD2 -0.24 0.00 -0.03 -0.04 3.22 2.90 2ayiE1 ARG 168 HD3 -0.13 0.00 -0.01 -0.04 3.22 3.04 2ayiE1 LEU 169 H -0.34 0.63 0.26 -0.55 8.37 8.38 2ayiE1 LEU 169 HA 0.24 0.05 0.40 -0.75 4.35 4.27 2ayiE1 LEU 169 HB2 0.21 0.04 0.13 -0.04 1.64 1.98 2ayiE1 LEU 169 HB3 -0.01 -0.03 0.24 -0.04 1.64 1.79 2ayiE1 LEU 169 HG 0.10 -0.06 -0.16 -0.04 1.64 1.49 2ayiE1 LEU 169 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 2ayiE1 LEU 169 HD23 0.51 -0.02 -0.09 -0.04 0.89 1.25 2ayiE1 TRP 170 H -0.06 1.10 0.03 -0.55 7.97 8.49 2ayiE1 TRP 170 HA -0.84 -0.08 0.38 -0.75 4.62 3.32 2ayiE1 TRP 170 HB2 0.40 -0.05 0.06 -0.04 3.23 3.60 2ayiE1 TRP 170 HB3 -0.05 -0.11 0.05 -0.04 3.23 3.07 2ayiE1 TRP 170 HD1 0.02 0.05 -0.19 -0.04 7.22 7.07 2ayiE1 TRP 170 HE1 -0.22 0.05 0.08 -0.04 10.20 10.08 2ayiE1 TRP 170 HE3 0.31 -0.06 -0.10 -0.04 7.59 7.69 2ayiE1 TRP 170 HZ2 -0.34 0.02 0.03 -0.04 7.44 7.11 2ayiE1 TRP 170 HZ3 0.17 -0.02 -0.04 -0.04 7.13 7.21 2ayiE1 TRP 170 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2ayiE1 GLU 171 H 0.47 0.44 -0.64 -0.55 8.60 8.31 2ayiE1 GLU 171 HA 0.72 -0.00 0.42 -0.75 4.29 4.67 2ayiE1 GLU 171 HB2 0.54 0.13 0.15 -0.04 2.09 2.87 2ayiE1 GLU 171 HB3 0.28 0.07 0.03 -0.04 1.99 2.33 2ayiE1 GLU 171 HG2 0.28 0.01 0.01 -0.04 2.34 2.60 2ayiE1 GLU 171 HG3 0.43 -0.08 0.07 -0.04 2.34 2.72 2ayiE1 ALA 172 H 0.20 0.38 -0.04 -0.55 8.40 8.39 2ayiE1 ALA 172 HA 0.27 0.09 0.44 -0.75 4.34 4.38 2ayiE1 ALA 172 HB3 0.38 0.01 0.06 -0.04 1.41 1.83 2ayiE1 ILE 173 H 0.01 0.45 -0.18 -0.55 8.25 7.98 2ayiE1 ILE 173 HA 0.32 0.02 0.42 -0.75 4.18 4.19 2ayiE1 ILE 173 HB -0.38 0.13 0.09 -0.04 1.89 1.69 2ayiE1 ILE 173 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 2ayiE1 ILE 173 HG13 -0.07 0.24 0.07 -0.04 1.21 1.40 2ayiE1 ILE 173 HG23 0.11 0.04 0.02 -0.04 0.93 1.06 2ayiE1 ILE 173 HD13 -0.23 0.00 -0.08 -0.04 0.88 0.53 2ayiE1 PHE 174 H 0.00 0.27 -0.37 -0.55 8.34 7.69 2ayiE1 PHE 174 HA 0.19 0.03 0.40 -0.75 4.62 4.48 2ayiE1 PHE 174 HB2 0.16 0.18 0.10 -0.04 3.15 3.55 2ayiE1 PHE 174 HB3 0.15 -0.03 0.09 -0.04 3.06 3.23 2ayiE1 PHE 174 HD2 0.17 0.00 -0.05 -0.04 7.28 7.36 2ayiE1 PHE 174 HE2 -0.06 -0.07 -0.16 -0.04 7.38 7.04 2ayiE1 PHE 174 HZ 0.50 -0.09 0.00 -0.04 7.32 7.69 2ayiE1 GLN 175 H 0.22 0.26 -0.66 -0.55 8.47 7.74 2ayiE1 GLN 175 HA 0.15 0.14 0.77 -0.75 4.36 4.67 2ayiE1 GLN 175 HB2 0.17 0.13 0.14 -0.04 2.15 2.56 2ayiE1 GLN 175 HB3 0.11 -0.02 -0.10 -0.04 2.02 1.97 2ayiE1 GLN 175 HG2 0.13 -0.01 -0.02 -0.04 2.40 2.47 2ayiE1 GLN 175 HG3 0.19 0.03 -0.07 -0.04 2.39 2.50 2ayiE1 GLN 175 HE21 0.12 0.01 -0.06 -0.04 6.97 7.00 2ayiE1 GLN 175 HE22 0.16 -0.00 -0.06 -0.04 7.69 7.75 2ayiE1 ALA 176 H 0.10 0.47 0.13 -0.55 8.40 8.56 2ayiE1 ALA 176 HA -0.11 -0.02 0.32 -0.75 4.34 3.78 2ayiE1 ALA 176 HB3 -0.46 -0.02 0.06 -0.04 1.41 0.94 2ayiE1 THR 177 H 0.18 0.38 -0.47 -0.55 8.28 7.82 2ayiE1 THR 177 HA 0.33 0.23 0.41 -0.75 4.39 4.60 2ayiE1 THR 177 HB 0.25 -0.05 -0.01 -0.04 4.32 4.48 2ayiE1 THR 177 HG23 0.22 -0.03 -0.04 -0.04 1.22 1.33 2ayiE1 PRO 184 HA 0.17 0.01 0.30 -0.51 4.44 4.41 2ayiE1 PRO 184 HB2 0.09 -0.03 -0.06 -0.04 2.28 2.23 2ayiE1 PRO 184 HB3 0.20 0.12 -9.26 -0.04 2.02 -6.97 2ayiE1 PRO 184 HG2 0.08 0.01 -0.02 -0.04 2.03 2.05 2ayiE1 PRO 184 HG3 0.10 0.05 0.20 -0.04 2.03 2.35 2ayiE1 PRO 184 HD2 0.05 -0.01 0.10 -0.04 3.68 3.78 2ayiE1 PRO 184 HD3 0.05 0.04 0.09 -0.04 3.65 3.79 2ayiE1 ILE 185 H 0.07 0.24 0.16 -0.55 8.25 8.18 2ayiE1 ILE 185 HA 0.11 0.11 0.38 -0.75 4.18 4.03 2ayiE1 ILE 185 HB 0.05 0.02 -0.03 -0.04 1.89 1.89 2ayiE1 ILE 185 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 2ayiE1 ILE 185 HG13 0.02 -0.01 0.10 -0.04 1.21 1.28 2ayiE1 ILE 185 HG23 0.02 0.02 -0.02 -0.04 0.93 0.92 2ayiE1 ILE 185 HD13 0.03 -0.02 0.09 -0.04 0.88 0.95 2ayiE1 ALA 186 H 0.09 0.11 -0.40 -0.55 8.40 7.65 2ayiE1 ALA 186 HA 0.08 0.13 0.56 -0.75 4.34 4.35 2ayiE1 ALA 186 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 2ayiE1 ALA 187 H 0.16 0.67 -0.24 -0.55 8.40 8.44 2ayiE1 ALA 187 HA 0.04 0.12 0.67 -0.75 4.34 4.41 2ayiE1 ALA 187 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 2ayiE1 TRP 188 H 0.37 0.48 0.01 -0.55 7.97 8.28 2ayiE1 TRP 188 HA 0.14 0.14 0.49 -0.75 4.62 4.64 2ayiE1 TRP 188 HB2 0.05 -0.01 0.09 -0.04 3.23 3.32 2ayiE1 TRP 188 HB3 0.06 0.02 -0.06 -0.04 3.23 3.21 2ayiE1 TRP 188 HD1 0.06 -0.10 -0.09 -0.04 7.22 7.05 2ayiE1 TRP 188 HE1 0.07 0.56 0.01 -0.04 10.20 10.80 2ayiE1 TRP 188 HE3 0.06 -0.10 -0.01 -0.04 7.59 7.50 2ayiE1 TRP 188 HZ2 0.08 0.15 0.12 -0.04 7.44 7.76 2ayiE1 TRP 188 HZ3 0.02 -0.06 -0.03 -0.04 7.13 7.02 2ayiE1 TRP 188 HH2 0.06 0.16 0.05 -0.04 7.19 7.42 2ayiE1 GLU 189 H 0.21 0.27 -0.23 -0.55 8.60 8.30 2ayiE1 GLU 189 HA 0.14 0.11 0.56 -0.75 4.29 4.35 2ayiE1 GLU 189 HB2 0.11 0.25 0.21 -0.04 2.09 2.61 2ayiE1 GLU 189 HB3 0.08 -0.02 0.10 -0.04 1.99 2.12 2ayiE1 GLU 189 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.24 2ayiE1 GLU 189 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 2ayiE1 ALA 190 H 0.08 0.24 -0.45 -0.55 8.40 7.72 2ayiE1 ALA 190 HA 0.03 0.07 0.57 -0.75 4.34 4.26 2ayiE1 ALA 190 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2ayiE1 HIS 191 H 0.10 0.14 -0.86 -0.55 8.41 7.24 2ayiE1 HIS 191 HA -0.12 0.16 0.87 -0.75 4.63 4.79 2ayiE1 HIS 191 HB2 -0.28 0.23 0.10 -0.04 3.26 3.27 2ayiE1 HIS 191 HB3 -0.34 0.06 0.15 -0.04 3.20 3.03 2ayiE1 HIS 191 HD2 -1.32 0.03 0.00 -0.04 6.97 5.64 2ayiE1 HIS 191 HE1 -0.13 -0.02 0.08 -0.04 7.75 7.63 2ayiE1 ASN 192 H 0.06 0.46 0.03 -0.55 8.53 8.53 2ayiE1 ASN 192 HA -0.14 0.07 0.52 -0.75 4.76 4.46 2ayiE1 ASN 192 HB2 0.11 0.12 0.17 -0.04 2.88 3.23 2ayiE1 ASN 192 HB3 0.16 -0.06 0.12 -0.04 2.79 2.97 2ayiE1 ASN 192 HD21 0.66 -0.04 0.02 -0.04 7.03 7.64 2ayiE1 ASN 192 HD22 0.29 0.53 0.23 -0.04 7.74 8.76 2ayiE1 ARG 193 H 0.03 0.17 -0.38 -0.55 8.46 7.73 2ayiE1 ARG 193 HA 0.04 0.12 0.53 -0.75 4.34 4.27 2ayiE1 ARG 193 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2ayiE1 ARG 193 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 2ayiE1 ARG 193 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2ayiE1 ARG 193 HG3 0.02 0.14 0.06 -0.04 1.67 1.86 2ayiE1 ARG 193 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2ayiE1 ARG 193 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2ayiE1 ALA 194 H -0.02 0.17 -0.45 -0.55 8.40 7.56 2ayiE1 ALA 194 HA -0.08 0.00 0.31 -0.75 4.34 3.81 2ayiE1 ALA 194 HB3 -0.02 0.07 0.16 -0.04 1.41 1.58 2ayiE1 LEU 195 H -0.11 0.16 -0.90 -0.55 8.37 6.97 2ayiE1 LEU 195 HA -0.18 0.09 0.66 -0.75 4.35 4.18 2ayiE1 LEU 195 HB2 -0.23 0.04 0.14 -0.04 1.64 1.55 2ayiE1 LEU 195 HB3 -0.24 0.00 -0.17 -0.04 1.64 1.19 2ayiE1 LEU 195 HG -0.37 0.10 -0.06 -0.04 1.64 1.27 2ayiE1 LEU 195 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.38 2ayiE1 LEU 195 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.66 2ayiE1 HIS 196 H -0.06 0.59 0.10 -0.55 8.41 8.49 2ayiE1 HIS 196 HA -0.06 0.05 0.32 -0.75 4.63 4.19 2ayiE1 HIS 196 HB2 -0.06 0.08 0.23 -0.04 3.26 3.47 2ayiE1 HIS 196 HB3 -0.05 -0.05 0.06 -0.04 3.20 3.12 2ayiE1 HIS 196 HD2 -0.05 0.10 0.15 -0.04 6.97 7.14 2ayiE1 HIS 196 HE1 -0.05 0.04 0.08 -0.04 7.75 7.78 2ayiE1 GLU 197 H -0.07 0.23 -1.05 -0.55 8.60 7.16 2ayiE1 GLU 197 HA -0.05 0.05 0.53 -0.75 4.29 4.08 2ayiE1 GLU 197 HB2 -0.15 0.12 0.00 -0.04 2.09 2.02 2ayiE1 GLU 197 HB3 -0.15 -0.07 -0.04 -0.04 1.99 1.69 2ayiE1 GLU 197 HG2 -0.05 -0.05 -0.05 -0.04 2.34 2.15 2ayiE1 GLU 197 HG3 -0.05 0.30 -0.09 -0.04 2.34 2.45 2ayiE1 LYS 198 H -0.25 0.38 0.06 -0.55 8.42 8.06 2ayiE1 LYS 198 HA -0.35 -0.04 0.47 -0.75 4.32 3.65 2ayiE1 LYS 198 HB2 -0.37 0.16 0.26 -0.04 1.87 1.87 2ayiE1 LYS 198 HB3 -0.43 -0.03 -0.02 -0.04 1.79 1.27 2ayiE1 LYS 198 HG2 -1.83 0.01 0.08 -0.04 1.46 -0.33 2ayiE1 LYS 198 HG3 -1.29 -0.08 0.10 -0.04 1.46 0.16 2ayiE1 LYS 198 HD2 -0.56 -0.11 0.05 -0.04 1.69 1.04 2ayiE1 LYS 198 HD3 -0.58 0.32 0.20 -0.04 1.68 1.58 2ayiE1 LYS 198 HE2 -1.79 -0.03 0.06 -0.04 2.99 1.19 2ayiE1 LYS 198 HE3 -0.90 -0.09 0.03 -0.04 2.99 2.00 2ayiE1 VAL 199 H -0.14 0.70 -0.26 -0.55 8.24 7.99 2ayiE1 VAL 199 HA -0.09 -0.02 0.20 -0.75 4.13 3.47 2ayiE1 VAL 199 HB -0.05 0.09 -0.10 -0.04 2.12 2.01 2ayiE1 VAL 199 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 2ayiE1 VAL 199 HG23 -0.15 0.10 -0.28 -0.04 0.95 0.58 2ayiE1 ALA 200 H -0.05 0.29 -0.69 -0.55 8.40 7.41 2ayiE1 ALA 200 HA 0.01 0.06 0.55 -0.75 4.34 4.21 2ayiE1 ALA 200 HB3 0.00 0.04 0.16 -0.04 1.41 1.58 2ayiE1 TYR 201 H 0.02 0.60 0.05 -0.55 8.29 8.42 2ayiE1 TYR 201 HA -0.08 -0.02 0.44 -0.75 4.56 4.16 2ayiE1 TYR 201 HB2 -0.17 0.03 0.17 -0.04 3.06 3.06 2ayiE1 TYR 201 HB3 -0.24 0.05 0.30 -0.04 2.98 3.04 2ayiE1 TYR 201 HD2 -0.12 -0.02 0.03 -0.04 7.15 7.00 2ayiE1 TYR 201 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 2ayiE1 LEU 202 H -0.18 0.59 0.03 -0.55 8.37 8.26 2ayiE1 LEU 202 HA -0.40 -0.05 0.21 -0.75 4.35 3.35 2ayiE1 LEU 202 HB2 -0.91 0.11 -0.06 -0.04 1.64 0.74 2ayiE1 LEU 202 HB3 -2.54 -0.06 -0.05 -0.04 1.64 -1.05 2ayiE1 LEU 202 HG -0.44 0.20 0.06 -0.04 1.64 1.42 2ayiE1 LEU 202 HD13 -1.46 -0.02 -0.13 -0.04 0.93 -0.71 2ayiE1 LEU 202 HD23 -0.52 -0.03 -0.05 -0.04 0.89 0.25 2ayiE1 ASN 203 H -0.08 0.28 -0.79 -0.55 8.53 7.39 2ayiE1 ASN 203 HA 0.29 0.03 0.62 -0.75 4.76 4.95 2ayiE1 ASN 203 HB2 0.05 0.18 0.20 -0.04 2.88 3.26 2ayiE1 ASN 203 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 2ayiE1 ASN 203 HD21 0.16 0.23 0.15 -0.04 7.03 7.53 2ayiE1 ASN 203 HD22 0.09 0.35 0.15 -0.04 7.74 8.29 2ayiE1 ALA 204 H -0.04 0.58 0.13 -0.55 8.40 8.52 2ayiE1 ALA 204 HA -0.01 0.05 0.55 -0.75 4.34 4.17 2ayiE1 ALA 204 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 2ayiE1 ARG 205 H -0.23 0.51 0.01 -0.55 8.46 8.20 2ayiE1 ARG 205 HA -0.24 -0.01 0.29 -0.75 4.34 3.62 2ayiE1 ARG 205 HB2 -0.28 0.02 -0.11 -0.04 1.90 1.49 2ayiE1 ARG 205 HB3 -1.12 -0.05 -0.10 -0.04 1.80 0.48 2ayiE1 ARG 205 HG2 -0.82 0.04 -0.03 -0.04 1.67 0.82 2ayiE1 ARG 205 HG3 -0.71 -0.01 -0.08 -0.04 1.67 0.83 2ayiE1 ARG 205 HD2 -0.21 -0.00 -0.01 -0.04 3.22 2.96 2ayiE1 ARG 205 HD3 -0.16 -0.01 -0.05 -0.04 3.22 2.96 2ayiE1 ARG 206 H 0.00 0.13 -0.97 -0.55 8.46 7.07 2ayiE1 ARG 206 HA 0.21 0.06 0.25 -0.75 4.34 4.11 2ayiE1 ARG 206 HB2 -0.02 0.15 -0.04 -0.04 1.90 1.95 2ayiE1 ARG 206 HB3 -0.06 0.01 -0.03 -0.04 1.80 1.69 2ayiE1 ARG 206 HG2 -0.05 -0.10 0.08 -0.04 1.67 1.56 2ayiE1 ARG 206 HG3 -0.02 -0.02 0.11 -0.04 1.67 1.69 2ayiE1 ARG 206 HD2 -0.27 -0.14 0.07 -0.04 3.22 2.84 2ayiE1 ARG 206 HD3 -0.08 0.06 0.06 -0.04 3.22 3.22 2ayiE1 PHE 207 H 0.46 0.06 -0.16 -0.55 8.34 8.15 2ayiE1 PHE 207 HA -0.23 0.08 0.29 -0.75 4.62 4.01 2ayiE1 PHE 207 HB2 0.06 -0.00 -0.08 -0.04 3.15 3.08 2ayiE1 PHE 207 HB3 -0.03 -0.11 0.08 -0.04 3.06 2.95 2ayiE1 PHE 207 HD2 -0.16 0.07 -0.22 -0.04 7.28 6.92 2ayiE1 PHE 207 HE2 -0.29 0.04 -0.08 -0.04 7.38 7.00 2ayiE1 PHE 207 HZ -0.18 0.03 -0.09 -0.04 7.32 7.03 2ayiE1 HIS 208 H 0.24 0.59 0.37 -0.55 8.41 9.08 2ayiE1 HIS 208 HA 0.10 0.23 0.89 -0.75 4.63 5.11 2ayiE1 HIS 208 HB2 0.04 -0.09 -0.09 -0.04 3.26 3.09 2ayiE1 HIS 208 HB3 0.07 0.09 -0.29 -0.04 3.20 3.02 2ayiE1 HIS 208 HD2 0.03 0.04 -0.15 -0.04 6.97 6.85 2ayiE1 HIS 208 HE1 -0.07 -0.01 0.05 -0.04 7.75 7.68 2ayiE1 ALA 209 H 0.18 0.20 0.22 -0.55 8.40 8.45 2ayiE1 ALA 209 HA -0.03 0.12 0.29 -0.75 4.34 3.96 2ayiE1 ALA 209 HB3 -0.11 0.07 -0.14 -0.04 1.41 1.18 2ayiE1 LEU 210 H -0.01 0.76 0.24 -0.55 8.37 8.82 2ayiE1 LEU 210 HA -0.12 0.14 0.97 -0.75 4.35 4.59 2ayiE1 LEU 210 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.59 2ayiE1 LEU 210 HB3 -0.42 -0.02 0.05 -0.04 1.64 1.21 2ayiE1 LEU 210 HG -0.01 0.01 -0.15 -0.04 1.64 1.45 2ayiE1 LEU 210 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2ayiE1 LEU 210 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.42 2ayiE1 HIS 211 H -0.17 0.54 0.23 -0.55 8.41 8.46 2ayiE1 HIS 211 HA 0.01 0.32 1.11 -0.75 4.63 5.31 2ayiE1 HIS 211 HB2 -0.01 0.02 -0.23 -0.04 3.26 3.01 2ayiE1 HIS 211 HB3 -0.05 -0.11 0.06 -0.04 3.20 3.06 2ayiE1 HIS 211 HD2 0.04 0.03 -0.22 -0.04 6.97 6.77 2ayiE1 HIS 211 HE1 0.02 -0.04 -0.10 -0.04 7.75 7.59 2ayiE1 PHE 212 H 0.21 0.37 0.23 -0.55 8.34 8.59 2ayiE1 PHE 212 HA -0.18 0.20 0.78 -0.75 4.62 4.66 2ayiE1 PHE 212 HB2 -0.15 -0.11 0.07 -0.04 3.15 2.92 2ayiE1 PHE 212 HB3 -0.15 0.03 -0.08 -0.04 3.06 2.82 2ayiE1 PHE 212 HD2 -0.14 0.04 -0.09 -0.04 7.28 7.05 2ayiE1 PHE 212 HE2 -0.14 0.01 -0.11 -0.04 7.38 7.10 2ayiE1 PHE 212 HZ -0.12 0.03 -0.12 -0.04 7.32 7.06 2ayiE1 LYS 213 H -0.09 0.66 0.37 -0.55 8.42 8.80 2ayiE1 LYS 213 HA -0.10 0.27 0.77 -0.75 4.32 4.51 2ayiE1 LYS 213 HB2 -0.28 0.02 -0.14 -0.04 1.87 1.43 2ayiE1 LYS 213 HB3 -0.09 -0.05 0.09 -0.04 1.79 1.70 2ayiE1 LYS 213 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2ayiE1 LYS 213 HG3 -0.02 0.09 0.18 -0.04 1.46 1.67 2ayiE1 LYS 213 HD2 0.11 -0.00 -0.01 -0.04 1.69 1.74 2ayiE1 LYS 213 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 2ayiE1 LYS 213 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2ayiE1 LYS 213 HE3 0.04 0.02 0.02 -0.04 2.99 3.02 2ayiE1 GLY 214 H -0.02 0.65 0.35 -0.55 8.43 8.86 2ayiE1 GLY 214 HA2 -0.02 0.11 0.53 -0.51 4.01 4.12 2ayiE1 GLY 214 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 2ayiE1 PRO 215 HA -0.01 0.02 0.58 -0.51 4.44 4.53 2ayiE1 PRO 215 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 2ayiE1 PRO 215 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 2ayiE1 PRO 215 HG2 -0.01 0.09 0.18 -0.04 2.03 2.25 2ayiE1 PRO 215 HG3 -0.01 0.01 0.11 -0.04 2.03 2.09 2ayiE1 PRO 215 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 2ayiE1 PRO 215 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 2ayiE1 GLY 216 H -0.01 0.19 0.29 -0.55 8.43 8.36 2ayiE1 GLY 216 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.78 2ayiE1 GLY 216 HA3 -0.02 0.14 0.56 -0.51 4.01 4.19 2ayiE1 THR 217 H -0.00 0.27 -0.53 -0.55 8.28 7.47 2ayiE1 THR 217 HA 0.04 0.29 1.17 -0.75 4.39 5.13 2ayiE1 THR 217 HB -0.01 -0.09 -0.18 -0.04 4.32 3.99 2ayiE1 THR 217 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 2ayiE1 ASP 218 H 0.05 0.80 0.24 -0.55 8.40 8.94 2ayiE1 ASP 218 HA -0.04 0.28 0.69 -0.75 4.63 4.80 2ayiE1 ASP 218 HB2 0.04 0.06 -0.12 -0.04 2.71 2.64 2ayiE1 ASP 218 HB3 0.07 -0.09 0.19 -0.04 2.70 2.83 2ayiE1 LEU 219 H 0.02 0.42 0.20 -0.55 8.37 8.47 2ayiE1 LEU 219 HA 0.11 0.16 0.98 -0.75 4.35 4.85 2ayiE1 LEU 219 HB2 0.03 -0.01 -0.32 -0.04 1.64 1.31 2ayiE1 LEU 219 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 2ayiE1 LEU 219 HG -0.07 -0.01 -0.38 -0.04 1.64 1.14 2ayiE1 LEU 219 HD13 0.05 0.02 -0.44 -0.04 0.93 0.52 2ayiE1 LEU 219 HD23 -0.28 -0.01 -0.21 -0.04 0.89 0.36 2ayiE1 VAL 220 H 0.10 0.62 0.11 -0.55 8.24 8.52 2ayiE1 VAL 220 HA 0.19 0.27 1.09 -0.75 4.13 4.93 2ayiE1 VAL 220 HB 0.09 0.02 0.28 -0.04 2.12 2.47 2ayiE1 VAL 220 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 2ayiE1 VAL 220 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 2ayiE1 VAL 221 H 0.14 0.24 -0.06 -0.55 8.24 8.00 2ayiE1 VAL 221 HA -0.09 -0.01 0.62 -0.75 4.13 3.90 2ayiE1 VAL 221 HB 0.15 -0.07 0.17 -0.04 2.12 2.33 2ayiE1 VAL 221 HG13 -0.11 0.08 -0.07 -0.04 0.97 0.83 2ayiE1 VAL 221 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 2ayiE1 GLY 222 H -0.06 0.41 0.42 -0.55 8.43 8.65 2ayiE1 GLY 222 HA2 -0.15 0.04 0.58 -0.51 4.01 3.98 2ayiE1 GLY 222 HA3 -0.11 0.09 0.50 -0.51 4.01 3.98 2ayiE1 LEU 223 H -0.13 0.53 0.23 -0.55 8.37 8.45 2ayiE1 LEU 223 HA -0.06 0.02 0.76 -0.75 4.35 4.31 2ayiE1 LEU 223 HB2 0.10 0.06 -0.30 -0.04 1.64 1.47 2ayiE1 LEU 223 HB3 -0.08 0.08 -0.13 -0.04 1.64 1.47 2ayiE1 LEU 223 HG -0.03 -0.10 -0.51 -0.04 1.64 0.96 2ayiE1 LEU 223 HD13 -0.04 -0.02 -0.33 -0.04 0.93 0.50 2ayiE1 LEU 223 HD23 -0.22 0.02 -0.18 -0.04 0.89 0.48 2ayiE1 ALA 224 H 0.01 0.42 -0.07 -0.55 8.40 8.22 2ayiE1 ALA 224 HA 0.25 -0.04 0.37 -0.75 4.34 4.16 2ayiE1 ALA 224 HB3 0.01 0.09 -0.06 -0.04 1.41 1.41 2ayiE1 GLU 225 H 0.10 0.58 0.31 -0.55 8.60 9.04 2ayiE1 GLU 225 HA -0.00 0.05 0.59 -0.75 4.29 4.18 2ayiE1 GLU 225 HB2 0.03 0.20 0.31 -0.04 2.09 2.59 2ayiE1 GLU 225 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 2ayiE1 GLU 225 HG2 -0.02 -0.03 0.11 -0.04 2.34 2.37 2ayiE1 GLU 225 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 2ayiE1 GLY 226 H -0.13 0.14 0.23 -0.55 8.43 8.12 2ayiE1 GLY 226 HA2 -0.15 0.03 0.40 -0.51 4.01 3.78 2ayiE1 GLY 226 HA3 -0.06 0.01 0.46 -0.51 4.01 3.92 2ayiE1 HIS 227 H -0.33 0.15 -0.31 -0.55 8.41 7.38 2ayiE1 HIS 227 HA -0.04 0.07 0.36 -0.75 4.63 4.26 2ayiE1 HIS 227 HB2 -0.15 -0.11 0.04 -0.04 3.26 3.01 2ayiE1 HIS 227 HB3 -0.05 0.09 -0.06 -0.04 3.20 3.14 2ayiE1 HIS 227 HD2 0.12 -0.02 -0.80 -0.04 6.97 6.22 2ayiE1 HIS 227 HE1 0.19 0.26 -0.15 -0.04 7.75 8.00 2ayiE1 LEU 228 H 0.04 0.36 0.29 -0.55 8.37 8.51 2ayiE1 LEU 228 HA 0.25 0.05 0.68 -0.75 4.35 4.58 2ayiE1 LEU 228 HB2 0.08 0.02 -0.21 -0.04 1.64 1.49 2ayiE1 LEU 228 HB3 0.06 -0.01 -0.22 -0.04 1.64 1.43 2ayiE1 LEU 228 HG 0.11 0.03 -0.02 -0.04 1.64 1.72 2ayiE1 LEU 228 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 2ayiE1 LEU 228 HD23 0.04 0.00 -0.33 -0.04 0.89 0.56 2ayiE1 TRP 229 H 0.41 0.14 0.08 -0.55 7.97 8.05 2ayiE1 TRP 229 HA -0.11 0.22 0.70 -0.75 4.62 4.67 2ayiE1 TRP 229 HB2 -0.03 0.05 0.05 -0.04 3.23 3.26 2ayiE1 TRP 229 HB3 -0.09 0.01 -0.09 -0.04 3.23 3.01 2ayiE1 TRP 229 HD1 0.05 0.05 -0.24 -0.04 7.22 7.03 2ayiE1 TRP 229 HE1 -0.28 0.01 -0.15 -0.04 10.20 9.73 2ayiE1 TRP 229 HE3 -0.05 0.04 -0.28 -0.04 7.59 7.25 2ayiE1 TRP 229 HZ2 -0.25 -0.02 -0.17 -0.04 7.44 6.96 2ayiE1 TRP 229 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.96 2ayiE1 TRP 229 HH2 -0.11 -0.06 -0.17 -0.04 7.19 6.81 2ayiE1 GLN 230 H -0.36 0.77 0.49 -0.55 8.47 8.82 2ayiE1 GLN 230 HA -0.13 0.20 0.86 -0.75 4.36 4.53 2ayiE1 GLN 230 HB2 -0.94 -0.03 0.07 -0.04 2.15 1.21 2ayiE1 GLN 230 HB3 -0.37 -0.06 -0.00 -0.04 2.02 1.54 2ayiE1 GLN 230 HG2 -0.08 0.11 -0.21 -0.04 2.40 2.18 2ayiE1 GLN 230 HG3 -0.02 -0.06 -0.10 -0.04 2.39 2.17 2ayiE1 GLN 230 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2ayiE1 GLN 230 HE22 0.07 -0.05 -0.01 -0.04 7.69 7.66 2ayiE1 GLY 231 H -0.17 0.23 0.05 -0.55 8.43 7.99 2ayiE1 GLY 231 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.81 2ayiE1 GLY 231 HA3 -0.11 0.10 0.56 -0.51 4.01 4.05 2ayiE1 GLY 232 H -0.02 0.13 0.11 -0.55 8.43 8.11 2ayiE1 GLY 232 HA2 -0.10 0.04 0.31 -0.51 4.01 3.76 2ayiE1 GLY 232 HA3 -0.24 0.06 0.65 -0.51 4.01 3.96 2ayiE1 ALA 233 H -0.01 0.10 0.24 -0.55 8.40 8.18 2ayiE1 ALA 233 HA 0.00 0.14 0.58 -0.75 4.34 4.31 2ayiE1 ALA 233 HB3 0.14 -0.02 0.08 -0.04 1.41 1.57 2ayiE1 THR 234 H -0.16 0.45 0.30 -0.55 8.28 8.32 2ayiE1 THR 234 HA -0.15 0.14 0.85 -0.75 4.39 4.47 2ayiE1 THR 234 HB -0.76 0.11 0.10 -0.04 4.32 3.73 2ayiE1 THR 234 HG23 -0.91 0.04 0.04 -0.04 1.22 0.36 2ayiE1 ALA 235 H -0.22 0.10 0.15 -0.55 8.40 7.88 2ayiE1 ALA 235 HA -0.11 0.18 0.64 -0.75 4.34 4.31 2ayiE1 ALA 235 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 2ayiE1 THR 236 H -0.04 0.47 0.16 -0.55 8.28 8.32 2ayiE1 THR 236 HA 0.15 0.12 0.80 -0.75 4.39 4.70 2ayiE1 THR 236 HB 0.05 -0.05 -0.09 -0.04 4.32 4.19 2ayiE1 THR 236 HG23 0.19 -0.05 -0.87 -0.04 1.22 0.45 2ayiE1 LYS 237 H 0.12 0.27 0.06 -0.55 8.42 8.32 2ayiE1 LYS 237 HA 0.06 -0.11 0.34 -0.75 4.32 3.86 2ayiE1 LYS 237 HB2 0.09 0.22 0.16 -0.04 1.87 2.29 2ayiE1 LYS 237 HB3 0.06 0.08 0.14 -0.04 1.79 2.02 2ayiE1 LYS 237 HG2 0.04 -0.08 -0.04 -0.04 1.46 1.34 2ayiE1 LYS 237 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 2ayiE1 LYS 237 HD2 0.04 -0.09 0.02 -0.04 1.69 1.61 2ayiE1 LYS 237 HD3 0.05 0.07 0.07 -0.04 1.68 1.83 2ayiE1 LYS 237 HE2 0.04 0.11 0.07 -0.04 2.99 3.17 2ayiE1 LYS 237 HE3 0.03 -0.09 0.02 -0.04 2.99 2.90 2ayiE1 GLY 238 H 0.03 0.09 -0.07 -0.55 8.43 7.93 2ayiE1 GLY 238 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 2ayiE1 GLY 238 HA3 0.02 0.14 0.66 -0.51 4.01 4.32 2ayiE1 GLY 239 H 0.01 0.40 0.00 -0.55 8.43 8.30 2ayiE1 GLY 239 HA2 -0.02 0.06 0.65 -0.51 4.01 4.19 2ayiE1 GLY 239 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 2ayiE1 ARG 240 H -0.03 0.09 -0.06 -0.55 8.46 7.91 2ayiE1 ARG 240 HA -0.01 0.02 0.53 -0.75 4.34 4.12 2ayiE1 ARG 240 HB2 0.01 0.15 -0.13 -0.04 1.90 1.89 2ayiE1 ARG 240 HB3 0.01 0.00 0.09 -0.04 1.80 1.87 2ayiE1 ARG 240 HG2 0.01 0.13 -0.12 -0.04 1.67 1.64 2ayiE1 ARG 240 HG3 0.01 -0.05 0.12 -0.04 1.67 1.70 2ayiE1 ARG 240 HD2 0.05 0.01 -0.12 -0.04 3.22 3.12 2ayiE1 ARG 240 HD3 0.03 -0.06 0.02 -0.04 3.22 3.16 2ayiE1 LEU 241 H -0.03 0.07 0.12 -0.55 8.37 7.99 2ayiE1 LEU 241 HA -0.07 0.42 0.68 -0.75 4.35 4.62 2ayiE1 LEU 241 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 2ayiE1 LEU 241 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.58 2ayiE1 LEU 241 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 2ayiE1 LEU 241 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 2ayiE1 LEU 241 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2ayiE1 CYS 242 H -0.09 0.04 0.14 -0.55 8.50 8.05 2ayiE1 CYS 242 HA -0.09 0.16 0.33 -0.75 4.58 4.23 2ayiE1 CYS 242 HB2 -0.17 0.16 0.14 -0.04 2.97 3.06 2ayiE1 CYS 242 HB3 -0.09 0.22 -0.15 -0.04 2.97 2.91 2ayiE1 ASN 243 H -0.10 0.41 0.21 -0.55 8.53 8.50 2ayiE1 ASN 243 HA -0.04 0.10 0.85 -0.75 4.76 4.91 2ayiE1 ASN 243 HB2 -0.08 -0.04 0.14 -0.04 2.88 2.86 2ayiE1 ASN 243 HB3 0.18 0.15 0.03 -0.04 2.79 3.10 2ayiE1 ASN 243 HD21 0.23 -0.11 -0.10 -0.04 7.03 7.01 2ayiE1 ASN 243 HD22 0.20 0.08 -0.20 -0.04 7.74 7.77 2ayiE1 PRO 244 HA -0.69 0.11 0.35 -0.51 4.44 3.70 2ayiE1 PRO 244 HB2 -0.01 -0.11 0.07 -0.04 2.28 2.18 2ayiE1 PRO 244 HB3 -0.44 0.00 0.02 -0.04 2.02 1.55 2ayiE1 PRO 244 HG2 0.03 -0.02 0.11 -0.04 2.03 2.10 2ayiE1 PRO 244 HG3 -0.31 0.13 0.07 -0.04 2.03 1.88 2ayiE1 PRO 244 HD2 -0.04 0.04 0.31 -0.04 3.68 3.95 2ayiE1 PRO 244 HD3 -0.16 0.54 0.63 -0.04 3.65 4.61 2ayiE1 ASN 245 H 0.05 0.16 -0.03 -0.55 8.53 8.17 2ayiE1 ASN 245 HA 0.13 0.12 0.85 -0.75 4.76 5.11 2ayiE1 ASN 245 HB2 0.14 0.02 0.08 -0.04 2.88 3.09 2ayiE1 ASN 245 HB3 0.15 -0.10 0.02 -0.04 2.79 2.82 2ayiE1 ASN 245 HD21 0.18 0.00 -0.13 -0.04 7.03 7.04 2ayiE1 ASN 245 HD22 0.12 -0.12 -0.37 -0.04 7.74 7.33 2ayiE1 LEU 246 H 0.16 0.13 0.18 -0.55 8.37 8.29 2ayiE1 LEU 246 HA 0.18 0.19 0.64 -0.75 4.35 4.60 2ayiE1 LEU 246 HB2 0.15 0.11 0.27 -0.04 1.64 2.12 2ayiE1 LEU 246 HB3 0.18 -0.03 0.01 -0.04 1.64 1.76 2ayiE1 LEU 246 HG 0.03 -0.12 0.03 -0.04 1.64 1.54 2ayiE1 LEU 246 HD13 -0.32 0.01 0.01 -0.04 0.93 0.59 2ayiE1 LEU 246 HD23 -0.02 0.09 -0.21 -0.04 0.89 0.71 2ayiE1 PRO 247 HA 0.10 0.43 0.47 -0.51 4.44 4.93 2ayiE1 PRO 247 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.16 2ayiE1 PRO 247 HB3 -0.43 0.04 0.01 -0.04 2.02 1.59 2ayiE1 PRO 247 HG2 0.19 -0.09 -0.11 -0.04 2.03 1.98 2ayiE1 PRO 247 HG3 0.07 0.05 -0.12 -0.04 2.03 1.99 2ayiE1 PRO 247 HD2 0.18 -0.01 0.12 -0.04 3.68 3.92 2ayiE1 PRO 247 HD3 0.22 0.10 0.17 -0.04 3.65 4.10 2ayiE1 THR 248 H 0.15 -0.07 -0.34 -0.55 8.28 7.47 2ayiE1 THR 248 HA 0.11 -0.18 0.29 -0.75 4.39 3.85 2ayiE1 THR 248 HB 0.18 0.15 -0.11 -0.04 4.32 4.50 2ayiE1 THR 248 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 2ayiE1 GLU 249 H 0.09 -0.27 0.20 -0.55 8.60 8.08 2ayiE1 GLU 249 HA 0.09 0.17 0.74 -0.75 4.29 4.54 2ayiE1 GLU 249 HB2 0.05 0.07 0.01 -0.04 2.09 2.18 2ayiE1 GLU 249 HB3 0.08 -0.06 0.15 -0.04 1.99 2.11 2ayiE1 GLU 249 HG2 0.01 0.36 -0.38 -0.04 2.34 2.29 2ayiE1 GLU 249 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.18 2ayiE1 GLU 250 H 0.14 -0.25 0.14 -0.55 8.60 8.09 2ayiE1 GLU 250 HA 0.20 0.33 0.69 -0.75 4.29 4.76 2ayiE1 GLU 250 HB2 0.30 -0.02 -0.08 -0.04 2.09 2.25 2ayiE1 GLU 250 HB3 0.25 0.02 -0.11 -0.04 1.99 2.11 2ayiE1 GLU 250 HG2 0.24 -0.12 -0.05 -0.04 2.34 2.37 2ayiE1 GLU 250 HG3 0.49 0.05 -0.41 -0.04 2.34 2.42 2ayiE1 VAL 251 H 0.29 0.21 0.20 -0.55 8.24 8.39 2ayiE1 VAL 251 HA 0.15 0.21 0.78 -0.75 4.13 4.52 2ayiE1 VAL 251 HB 0.26 0.06 0.01 -0.04 2.12 2.41 2ayiE1 VAL 251 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 2ayiE1 VAL 251 HG23 0.40 0.03 0.12 -0.04 0.95 1.47 2ayiE1 PHE 252 H -0.34 0.65 0.35 -0.55 8.34 8.45 2ayiE1 PHE 252 HA -0.05 0.23 1.08 -0.75 4.62 5.13 2ayiE1 PHE 252 HB2 -0.14 0.01 0.07 -0.04 3.15 3.06 2ayiE1 PHE 252 HB3 -0.03 -0.08 -0.32 -0.04 3.06 2.59 2ayiE1 PHE 252 HD2 0.05 -0.04 -0.34 -0.04 7.28 6.91 2ayiE1 PHE 252 HE2 0.16 -0.01 -0.18 -0.04 7.38 7.32 2ayiE1 PHE 252 HZ 0.15 0.02 -0.13 -0.04 7.32 7.31 2ayiE1 THR 253 H -0.27 0.51 0.41 -0.55 8.28 8.39 2ayiE1 THR 253 HA -0.21 0.16 0.56 -0.75 4.39 4.14 2ayiE1 THR 253 HB -1.10 0.08 -0.24 -0.04 4.32 3.02 2ayiE1 THR 253 HG23 -1.96 -0.01 -0.30 -0.04 1.22 -1.10 2ayiE1 ALA 254 H -0.15 0.22 0.13 -0.55 8.40 8.04 2ayiE1 ALA 254 HA -0.12 0.08 0.45 -0.75 4.34 4.00 2ayiE1 ALA 254 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.32 2ayiE1 PRO 255 HA -0.13 0.16 0.36 -0.51 4.44 4.32 2ayiE1 PRO 255 HB2 -0.14 0.00 -0.06 -0.04 2.28 2.04 2ayiE1 PRO 255 HB3 -0.17 0.00 -0.05 -0.04 2.02 1.76 2ayiE1 PRO 255 HG2 -0.14 0.27 -0.49 -0.04 2.03 1.63 2ayiE1 PRO 255 HG3 -0.19 -0.13 -0.34 -0.04 2.03 1.33 2ayiE1 PRO 255 HD2 -0.12 0.06 -0.30 -0.04 3.68 3.28 2ayiE1 PRO 255 HD3 -0.17 0.03 -0.05 -0.04 3.65 3.42 2ayiE1 HIS 256 H -0.01 0.21 -0.29 -0.55 8.41 7.78 2ayiE1 HIS 256 HA -0.08 0.31 0.90 -0.75 4.63 5.01 2ayiE1 HIS 256 HB2 -0.05 0.21 -0.75 -0.04 3.26 2.63 2ayiE1 HIS 256 HB3 -0.07 -0.10 -0.12 -0.04 3.20 2.87 2ayiE1 HIS 256 HD2 -0.04 0.08 0.17 -0.04 6.97 7.14 2ayiE1 HIS 256 HE1 0.01 0.03 -0.10 -0.04 7.75 7.65 2ayiE1 ARG 257 H -0.45 0.75 0.15 -0.55 8.46 8.36 2ayiE1 ARG 257 HA -0.16 0.06 0.30 -0.75 4.34 3.78 2ayiE1 ARG 257 HB2 -0.24 0.25 -0.29 -0.04 1.90 1.58 2ayiE1 ARG 257 HB3 -0.42 -0.11 0.00 -0.04 1.80 1.24 2ayiE1 ARG 257 HG2 -0.06 -0.01 -0.23 -0.04 1.67 1.32 2ayiE1 ARG 257 HG3 -0.06 -0.08 -0.04 -0.04 1.67 1.45 2ayiE1 ARG 257 HD2 -0.06 0.20 -0.01 -0.04 3.22 3.31 2ayiE1 ARG 257 HD3 -0.06 0.03 -0.02 -0.04 3.22 3.12 2ayiE1 GLU 258 H -0.40 0.07 -0.33 -0.55 8.60 7.39 2ayiE1 GLU 258 HA 0.04 0.29 0.80 -0.75 4.29 4.67 2ayiE1 GLU 258 HB2 0.14 -0.02 0.02 -0.04 2.09 2.19 2ayiE1 GLU 258 HB3 0.09 0.03 0.18 -0.04 1.99 2.24 2ayiE1 GLU 258 HG2 0.04 0.05 -0.10 -0.04 2.34 2.29 2ayiE1 GLU 258 HG3 -0.05 -0.05 -0.11 -0.04 2.34 2.10 2ayiE1 ARG 259 H 0.07 0.61 -0.27 -0.55 8.46 8.31 2ayiE1 ARG 259 HA 0.08 0.17 0.91 -0.75 4.34 4.75 2ayiE1 ARG 259 HB2 0.19 -0.01 0.02 -0.04 1.90 2.06 2ayiE1 ARG 259 HB3 -0.01 -0.02 0.27 -0.04 1.80 2.00 2ayiE1 ARG 259 HG2 0.08 0.05 0.01 -0.04 1.67 1.77 2ayiE1 ARG 259 HG3 0.20 -0.04 -0.31 -0.04 1.67 1.48 2ayiE1 ARG 259 HD2 -0.08 -0.00 0.05 -0.04 3.22 3.14 2ayiE1 ARG 259 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2ayiE1 VAL 260 H 0.02 0.07 -0.19 -0.55 8.24 7.59 2ayiE1 VAL 260 HA -0.05 0.54 1.21 -0.75 4.13 5.07 2ayiE1 VAL 260 HB -0.32 -0.03 0.10 -0.04 2.12 1.83 2ayiE1 VAL 260 HG13 -0.36 -0.01 -0.22 -0.04 0.97 0.34 2ayiE1 VAL 260 HG23 -0.18 0.01 -0.17 -0.04 0.95 0.56 2ayiE1 GLU 261 H 0.05 0.30 0.08 -0.55 8.60 8.48 2ayiE1 GLU 261 HA 0.16 0.17 0.70 -0.75 4.29 4.55 2ayiE1 GLU 261 HB2 0.08 0.05 0.14 -0.04 2.09 2.32 2ayiE1 GLU 261 HB3 0.10 0.09 0.10 -0.04 1.99 2.23 2ayiE1 GLU 261 HG2 0.11 -0.41 0.02 -0.04 2.34 2.02 2ayiE1 GLU 261 HG3 0.07 0.10 0.02 -0.04 2.34 2.50 2ayiE1 GLY 262 H 0.18 0.62 0.36 -0.55 8.43 9.05 2ayiE1 GLY 262 HA2 0.13 0.04 0.42 -0.51 4.01 4.09 2ayiE1 GLY 262 HA3 0.14 0.12 0.99 -0.51 4.01 4.75 2ayiE1 VAL 263 H 0.14 0.63 0.27 -0.55 8.24 8.73 2ayiE1 VAL 263 HA 0.25 0.16 1.08 -0.75 4.13 4.87 2ayiE1 VAL 263 HB 0.12 -0.02 0.13 -0.04 2.12 2.30 2ayiE1 VAL 263 HG13 0.24 0.02 -0.16 -0.04 0.97 1.02 2ayiE1 VAL 263 HG23 0.16 -0.02 -0.07 -0.04 0.95 0.98 2ayiE1 VAL 264 H 0.32 0.72 0.31 -0.55 8.24 9.04 2ayiE1 VAL 264 HA 0.10 0.07 1.03 -0.75 4.13 4.57 2ayiE1 VAL 264 HB 0.04 -0.05 -0.26 -0.04 2.12 1.80 2ayiE1 VAL 264 HG13 0.38 -0.00 -0.06 -0.04 0.97 1.25 2ayiE1 VAL 264 HG23 -0.19 0.00 -0.29 -0.04 0.95 0.43 2ayiE1 ARG 265 H 0.09 0.19 0.04 -0.55 8.46 8.22 2ayiE1 ARG 265 HA 0.38 0.09 1.12 -0.75 4.34 5.17 2ayiE1 ARG 265 HB2 0.07 0.14 -0.02 -0.04 1.90 2.05 2ayiE1 ARG 265 HB3 0.07 0.11 -0.04 -0.04 1.80 1.90 2ayiE1 ARG 265 HG2 0.10 0.10 0.04 -0.04 1.67 1.88 2ayiE1 ARG 265 HG3 0.21 -0.08 0.10 -0.04 1.67 1.86 2ayiE1 ARG 265 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2ayiE1 ARG 265 HD3 -0.20 -0.06 -0.02 -0.04 3.22 2.89 2ayiE1 ALA 266 H 0.40 0.55 0.16 -0.55 8.40 8.96 2ayiE1 ALA 266 HA 0.24 0.07 0.31 -0.75 4.34 4.20 2ayiE1 ALA 266 HB3 0.31 -0.04 -0.08 -0.04 1.41 1.56 2ayiE1 SER 267 H 0.07 0.19 0.21 -0.55 8.46 8.39 2ayiE1 SER 267 HA 0.02 0.16 0.84 -0.75 4.49 4.75 2ayiE1 SER 267 HB2 -0.02 -0.04 -0.11 -0.04 3.95 3.73 2ayiE1 SER 267 HB3 -0.02 0.12 -0.16 -0.04 3.93 3.83 2ayiE1 ARG 268 H 0.04 0.16 0.15 -0.55 8.46 8.25 2ayiE1 ARG 268 HA -0.02 0.21 0.90 -0.75 4.34 4.67 2ayiE1 ARG 268 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 2ayiE1 ARG 268 HB3 -0.05 0.04 0.05 -0.04 1.80 1.79 2ayiE1 ARG 268 HG2 -0.05 0.02 -0.02 -0.04 1.67 1.57 2ayiE1 ARG 268 HG3 -0.03 0.01 -0.31 -0.04 1.67 1.30 2ayiE1 ARG 268 HD2 -0.02 0.04 -0.10 -0.04 3.22 3.09 2ayiE1 ARG 268 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 2ayiE1 PRO 269 HA 0.01 0.06 0.54 -0.51 4.44 4.53 2ayiE1 PRO 269 HB2 -0.14 -0.04 -0.04 -0.04 2.28 2.02 2ayiE1 PRO 269 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.97 2ayiE1 PRO 269 HG2 -0.08 0.06 0.04 -0.04 2.03 2.01 2ayiE1 PRO 269 HG3 -0.03 -0.01 0.05 -0.04 2.03 1.99 2ayiE1 PRO 269 HD2 -0.12 0.09 0.17 -0.04 3.68 3.78 2ayiE1 PRO 269 HD3 -0.05 0.23 0.22 -0.04 3.65 4.00 2ayiE1 LEU 270 H 0.00 0.72 0.31 -0.55 8.37 8.85 2ayiE1 LEU 270 HA 0.02 0.16 0.94 -0.75 4.35 4.71 2ayiE1 LEU 270 HB2 0.10 0.06 0.02 -0.04 1.64 1.78 2ayiE1 LEU 270 HB3 -0.01 0.01 0.20 -0.04 1.64 1.80 2ayiE1 LEU 270 HG -0.01 -0.12 -0.38 -0.04 1.64 1.10 2ayiE1 LEU 270 HD13 0.07 0.02 -0.10 -0.04 0.93 0.87 2ayiE1 LEU 270 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 2ayiE1 ALA 271 H -0.00 0.19 0.01 -0.55 8.40 8.05 2ayiE1 ALA 271 HA 0.08 0.18 0.62 -0.75 4.34 4.47 2ayiE1 ALA 271 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 2ayiE1 LEU 272 H 0.02 0.47 0.14 -0.55 8.37 8.46 2ayiE1 LEU 272 HA 0.02 0.13 0.70 -0.75 4.35 4.44 2ayiE1 LEU 272 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 2ayiE1 LEU 272 HB3 -0.02 0.00 0.13 -0.04 1.64 1.72 2ayiE1 LEU 272 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2ayiE1 LEU 272 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2ayiE1 LEU 272 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2ayiE1 GLY 273 H 0.05 0.29 -0.09 -0.55 8.43 8.13 2ayiE1 GLY 273 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 2ayiE1 GLY 273 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 2ayiE1 GLY 274 H 0.05 0.10 -0.16 -0.55 8.43 7.88 2ayiE1 GLY 274 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 2ayiE1 GLY 274 HA3 0.01 0.17 0.59 -0.51 4.01 4.27 2ayiE1 THR 275 H 0.01 0.40 -0.38 -0.55 8.28 7.76 2ayiE1 THR 275 HA -0.00 0.07 0.50 -0.75 4.39 4.21 2ayiE1 THR 275 HB -0.01 0.00 -0.05 -0.04 4.32 4.22 2ayiE1 THR 275 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 2ayiE1 LEU 276 H 0.01 0.15 0.10 -0.55 8.37 8.07 2ayiE1 LEU 276 HA 0.05 0.16 0.86 -0.75 4.35 4.67 2ayiE1 LEU 276 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 2ayiE1 LEU 276 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 2ayiE1 LEU 276 HG 0.04 -0.00 -0.38 -0.04 1.64 1.26 2ayiE1 LEU 276 HD13 0.21 0.01 -0.15 -0.04 0.93 0.96 2ayiE1 LEU 276 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 2ayiE1 VAL 277 H 0.00 0.58 0.25 -0.55 8.24 8.52 2ayiE1 VAL 277 HA -0.03 0.35 0.78 -0.75 4.13 4.48 2ayiE1 VAL 277 HB -0.05 0.04 0.25 -0.04 2.12 2.32 2ayiE1 VAL 277 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 2ayiE1 VAL 277 HG23 -0.06 0.00 -0.04 -0.04 0.95 0.80 2ayiE1 GLU 278 H -0.02 0.25 0.25 -0.55 8.60 8.54 2ayiE1 GLU 278 HA 0.01 0.20 1.07 -0.75 4.29 4.81 2ayiE1 GLU 278 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 2ayiE1 GLU 278 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 2ayiE1 GLU 278 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.29 2ayiE1 GLU 278 HG3 0.01 -0.03 -0.35 -0.04 2.34 1.92 2ayiE1 GLY 279 H 0.03 0.23 0.02 -0.55 8.43 8.16 2ayiE1 GLY 279 HA2 0.06 0.17 0.23 -0.51 4.01 3.96 2ayiE1 GLY 279 HA3 0.03 -0.00 0.31 -0.51 4.01 3.84 2ayiE1 ILE 280 H 0.02 -0.05 -0.66 -0.55 8.25 7.01 2ayiE1 ILE 280 HA -0.04 0.12 0.54 -0.75 4.18 4.05 2ayiE1 ILE 280 HB -0.24 -0.02 0.01 -0.04 1.89 1.60 2ayiE1 ILE 280 HG12 -0.50 -0.05 -0.44 -0.04 1.49 0.45 2ayiE1 ILE 280 HG13 -0.48 0.05 -0.04 -0.04 1.21 0.69 2ayiE1 ILE 280 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 2ayiE1 ILE 280 HD13 -1.52 -0.01 -0.14 -0.04 0.88 -0.83 2ayiE1 PHE 281 H -0.06 0.63 0.39 -0.55 8.34 8.74 2ayiE1 PHE 281 HA 0.16 0.13 0.86 -0.75 4.62 5.02 2ayiE1 PHE 281 HB2 0.05 0.08 0.08 -0.04 3.15 3.32 2ayiE1 PHE 281 HB3 -0.00 -0.09 -0.08 -0.04 3.06 2.85 2ayiE1 PHE 281 HD2 0.04 0.03 -0.09 -0.04 7.28 7.22 2ayiE1 PHE 281 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 2ayiE1 PHE 281 HZ 0.01 -0.03 -0.14 -0.04 7.32 7.12 2ayiE1 ALA 282 H 0.27 0.66 0.35 -0.55 8.40 9.14 2ayiE1 ALA 282 HA -0.76 0.45 1.15 -0.75 4.34 4.42 2ayiE1 ALA 282 HB3 -0.10 -0.02 -0.09 -0.04 1.41 1.17 2ayiE1 ARG 283 H -0.44 0.39 0.25 -0.55 8.46 8.10 2ayiE1 ARG 283 HA 0.07 0.18 1.17 -0.75 4.34 5.01 2ayiE1 ARG 283 HB2 0.17 -0.00 0.01 -0.04 1.90 2.04 2ayiE1 ARG 283 HB3 -0.07 -0.06 0.16 -0.04 1.80 1.79 2ayiE1 ARG 283 HG2 0.07 0.04 -0.31 -0.04 1.67 1.43 2ayiE1 ARG 283 HG3 0.14 0.03 0.01 -0.04 1.67 1.81 2ayiE1 ARG 283 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.13 2ayiE1 ARG 283 HD3 0.08 -0.00 -0.07 -0.04 3.22 3.19 2ayiE1 PHE 284 H 0.22 0.72 0.35 -0.55 8.34 9.07 2ayiE1 PHE 284 HA 0.09 0.29 1.02 -0.75 4.62 5.27 2ayiE1 PHE 284 HB2 0.05 -0.07 -0.00 -0.04 3.15 3.09 2ayiE1 PHE 284 HB3 0.05 0.25 -0.03 -0.04 3.06 3.30 2ayiE1 PHE 284 HD2 0.03 0.00 -0.52 -0.04 7.28 6.75 2ayiE1 PHE 284 HE2 0.02 0.04 -0.23 -0.04 7.38 7.17 2ayiE1 PHE 284 HZ -0.33 -0.00 -0.24 -0.04 7.32 6.70 2ayiE1 GLU 285 H 0.28 0.70 0.28 -0.55 8.60 9.31 2ayiE1 GLU 285 HA 0.14 0.03 0.85 -0.75 4.29 4.56 2ayiE1 GLU 285 HB2 0.11 0.00 -0.08 -0.04 2.09 2.08 2ayiE1 GLU 285 HB3 0.11 0.03 0.12 -0.04 1.99 2.20 2ayiE1 GLU 285 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 2ayiE1 GLU 285 HG3 0.08 0.02 0.10 -0.04 2.34 2.50 2ayiE1 ARG 286 H 0.11 0.14 0.05 -0.55 8.46 8.21 2ayiE1 ARG 286 HA 0.09 0.07 0.28 -0.75 4.34 4.03 2ayiE1 ARG 286 HB2 0.08 0.08 0.22 -0.04 1.90 2.24 2ayiE1 ARG 286 HB3 0.08 -0.04 0.02 -0.04 1.80 1.82 2ayiE1 ARG 286 HG2 0.10 -0.02 -0.65 -0.04 1.67 1.06 2ayiE1 ARG 286 HG3 0.12 0.04 0.17 -0.04 1.67 1.95 2ayiE1 ARG 286 HD2 0.05 0.00 0.03 -0.04 3.22 3.26 2ayiE1 ARG 286 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.14 2ayiE1 GLY 287 H 0.13 0.08 -0.55 -0.55 8.43 7.55 2ayiE1 GLY 287 HA2 0.02 -0.07 0.26 -0.51 4.01 3.71 2ayiE1 GLY 287 HA3 0.08 0.22 0.50 -0.51 4.01 4.30 2ayiE1 PHE 288 H 0.33 0.54 -0.37 -0.55 8.34 8.29 2ayiE1 PHE 288 HA 0.20 0.32 0.94 -0.75 4.62 5.32 2ayiE1 PHE 288 HB2 0.08 0.04 0.03 -0.04 3.15 3.26 2ayiE1 PHE 288 HB3 0.07 -0.07 0.08 -0.04 3.06 3.10 2ayiE1 PHE 288 HD2 0.03 -0.06 -0.40 -0.04 7.28 6.81 2ayiE1 PHE 288 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2ayiE1 PHE 288 HZ 0.00 -0.02 0.04 -0.04 7.32 7.30 2ayiE1 ALA 289 H -0.23 0.79 0.30 -0.55 8.40 8.72 2ayiE1 ALA 289 HA -0.66 0.07 0.48 -0.75 4.34 3.48 2ayiE1 ALA 289 HB3 -0.26 -0.02 0.06 -0.04 1.41 1.15 2ayiE1 VAL 290 H 0.02 0.48 0.44 -0.55 8.24 8.63 2ayiE1 VAL 290 HA 0.21 0.09 0.43 -0.75 4.13 4.11 2ayiE1 VAL 290 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 2ayiE1 VAL 290 HG13 0.00 -0.02 0.09 -0.04 0.97 1.00 2ayiE1 VAL 290 HG23 0.12 0.03 0.07 -0.04 0.95 1.13 2ayiE1 GLU 291 H -0.19 0.15 -0.26 -0.55 8.60 7.76 2ayiE1 GLU 291 HA -0.11 0.13 0.68 -0.75 4.29 4.23 2ayiE1 GLU 291 HB2 -0.05 0.09 -0.26 -0.04 2.09 1.83 2ayiE1 GLU 291 HB3 -0.15 -0.10 0.09 -0.04 1.99 1.78 2ayiE1 GLU 291 HG2 -0.15 -0.03 -0.24 -0.04 2.34 1.88 2ayiE1 GLU 291 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.27 2ayiE1 VAL 292 H -0.19 0.24 0.11 -0.55 8.24 7.84 2ayiE1 VAL 292 HA -0.43 0.27 1.15 -0.75 4.13 4.36 2ayiE1 VAL 292 HB -0.26 -0.02 0.06 -0.04 2.12 1.86 2ayiE1 VAL 292 HG13 -0.40 -0.01 -0.14 -0.04 0.97 0.39 2ayiE1 VAL 292 HG23 -0.32 0.01 -0.11 -0.04 0.95 0.50 2ayiE1 ARG 293 H -0.32 0.73 0.42 -0.55 8.46 8.74 2ayiE1 ARG 293 HA -0.11 0.10 0.70 -0.75 4.34 4.28 2ayiE1 ARG 293 HB2 0.14 0.01 -0.12 -0.04 1.90 1.88 2ayiE1 ARG 293 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 2ayiE1 ARG 293 HG2 -0.13 0.11 -0.84 -0.04 1.67 0.77 2ayiE1 ARG 293 HG3 -0.32 0.13 -0.33 -0.04 1.67 1.11 2ayiE1 ARG 293 HD2 0.22 0.01 -0.17 -0.04 3.22 3.24 2ayiE1 ARG 293 HD3 0.29 -0.01 -0.13 -0.04 3.22 3.33 2ayiE1 ALA 294 H -0.03 0.25 0.11 -0.55 8.40 8.19 2ayiE1 ALA 294 HA 0.00 0.17 0.37 -0.75 4.34 4.13 2ayiE1 ALA 294 HB3 -0.08 0.03 -0.16 -0.04 1.41 1.16 2ayiE1 GLU 295 H 0.01 0.37 0.06 -0.55 8.60 8.50 2ayiE1 GLU 295 HA 0.00 0.06 0.36 -0.75 4.29 3.96 2ayiE1 GLU 295 HB2 0.00 -0.03 -0.07 -0.04 2.09 1.96 2ayiE1 GLU 295 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 2ayiE1 GLU 295 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2ayiE1 GLU 295 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2ayiE1 LYS 296 H -0.02 0.23 -0.12 -0.55 8.42 7.95 2ayiE1 LYS 296 HA -0.02 0.14 0.85 -0.75 4.32 4.54 2ayiE1 LYS 296 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.85 2ayiE1 LYS 296 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 2ayiE1 LYS 296 HG2 -0.01 0.11 -0.03 -0.04 1.46 1.49 2ayiE1 LYS 296 HG3 -0.01 -0.08 -0.42 -0.04 1.46 0.91 2ayiE1 LYS 296 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2ayiE1 LYS 296 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2ayiE1 LYS 296 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2ayiE1 LYS 296 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2ayiE1 GLY 297 H -0.03 0.18 0.14 -0.55 8.43 8.18 2ayiE1 GLY 297 HA2 -0.04 0.00 0.30 -0.51 4.01 3.77 2ayiE1 GLY 297 HA3 -0.04 0.19 0.46 -0.51 4.01 4.12 2ayiE1 GLU 298 H -0.04 0.17 -0.22 -0.55 8.60 7.96 2ayiE1 GLU 298 HA -0.09 0.08 0.23 -0.75 4.29 3.76 2ayiE1 GLU 298 HB2 -0.05 0.19 0.11 -0.04 2.09 2.30 2ayiE1 GLU 298 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.95 2ayiE1 GLU 298 HG2 -0.06 0.01 -0.22 -0.04 2.34 2.03 2ayiE1 GLU 298 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 2ayiE1 GLU 299 H -0.05 0.05 -0.18 -0.55 8.60 7.88 2ayiE1 GLU 299 HA -0.05 0.10 0.27 -0.75 4.29 3.85 2ayiE1 GLU 299 HB2 -0.04 -0.11 0.05 -0.04 2.09 1.96 2ayiE1 GLU 299 HB3 -0.04 0.08 -0.06 -0.04 1.99 1.93 2ayiE1 GLU 299 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 2ayiE1 GLU 299 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2ayiE1 VAL 300 H -0.05 0.02 -0.27 -0.55 8.24 7.39 2ayiE1 VAL 300 HA -0.05 0.04 0.33 -0.75 4.13 3.69 2ayiE1 VAL 300 HB -0.06 0.09 0.09 -0.04 2.12 2.20 2ayiE1 VAL 300 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.80 2ayiE1 VAL 300 HG23 -0.03 -0.03 0.03 -0.04 0.95 0.87 2ayiE1 LEU 301 H -0.10 0.49 -0.06 -0.55 8.37 8.15 2ayiE1 LEU 301 HA -0.15 -0.00 0.36 -0.75 4.35 3.80 2ayiE1 LEU 301 HB2 -0.17 -0.03 0.03 -0.04 1.64 1.43 2ayiE1 LEU 301 HB3 -0.18 0.06 0.02 -0.04 1.64 1.50 2ayiE1 LEU 301 HG -0.35 0.03 -0.29 -0.04 1.64 0.99 2ayiE1 LEU 301 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.52 2ayiE1 LEU 301 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.31 2ayiE1 ARG 302 H -0.13 0.63 -0.16 -0.55 8.46 8.25 2ayiE1 ARG 302 HA -0.18 0.03 0.28 -0.75 4.34 3.71 2ayiE1 ARG 302 HB2 -0.09 0.09 0.05 -0.04 1.90 1.92 2ayiE1 ARG 302 HB3 -0.09 -0.01 -0.04 -0.04 1.80 1.62 2ayiE1 ARG 302 HG2 -0.15 -0.00 -0.03 -0.04 1.67 1.44 2ayiE1 ARG 302 HG3 -0.12 0.04 -0.05 -0.04 1.67 1.50 2ayiE1 ARG 302 HD2 -0.07 -0.11 -0.06 -0.04 3.22 2.94 2ayiE1 ARG 302 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2ayiE1 ARG 303 H -0.09 0.39 -0.29 -0.55 8.46 7.92 2ayiE1 ARG 303 HA -0.06 0.05 0.36 -0.75 4.34 3.94 2ayiE1 ARG 303 HB2 -0.06 0.15 0.18 -0.04 1.90 2.13 2ayiE1 ARG 303 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.63 2ayiE1 ARG 303 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.57 2ayiE1 ARG 303 HG3 -0.05 0.15 0.04 -0.04 1.67 1.77 2ayiE1 ARG 303 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2ayiE1 ARG 303 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2ayiE1 LEU 304 H -0.09 0.46 -0.02 -0.55 8.37 8.17 2ayiE1 LEU 304 HA -0.06 -0.01 0.35 -0.75 4.35 3.88 2ayiE1 LEU 304 HB2 -0.10 0.10 0.14 -0.04 1.64 1.74 2ayiE1 LEU 304 HB3 -0.13 0.03 -0.06 -0.04 1.64 1.44 2ayiE1 LEU 304 HG -0.04 -0.04 0.04 -0.04 1.64 1.56 2ayiE1 LEU 304 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.83 2ayiE1 LEU 304 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2ayiE1 LEU 305 H -0.17 0.49 -0.39 -0.55 8.37 7.75 2ayiE1 LEU 305 HA -0.18 0.03 0.54 -0.75 4.35 3.99 2ayiE1 LEU 305 HB2 -0.29 0.09 0.00 -0.04 1.64 1.40 2ayiE1 LEU 305 HB3 -0.34 -0.02 0.01 -0.04 1.64 1.25 2ayiE1 LEU 305 HG -0.40 -0.05 -0.10 -0.04 1.64 1.04 2ayiE1 LEU 305 HD13 -0.82 -0.03 -0.12 -0.04 0.93 -0.07 2ayiE1 LEU 305 HD23 -0.71 -0.02 -0.05 -0.04 0.89 0.07 2ayiE1 ASP 306 H -0.08 0.53 -0.48 -0.55 8.40 7.82 2ayiE1 ASP 306 HA -0.03 0.17 0.83 -0.75 4.63 4.84 2ayiE1 ASP 306 HB2 -0.05 0.14 0.18 -0.04 2.71 2.93 2ayiE1 ASP 306 HB3 -0.03 -0.09 0.13 -0.04 2.70 2.68 2ayiE1 THR 307 H -0.05 0.20 -0.29 -0.55 8.28 7.59 2ayiE1 THR 307 HA -0.01 0.04 0.42 -0.75 4.39 4.08 2ayiE1 THR 307 HB -0.02 -0.07 0.17 -0.04 4.32 4.36 2ayiE1 THR 307 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.03 2ayiE1 ASP 308 H -0.00 0.08 -0.07 -0.55 8.40 7.86 2ayiE1 ASP 308 HA 0.03 0.27 0.63 -0.75 4.63 4.80 2ayiE1 ASP 308 HB2 0.03 -0.11 0.21 -0.04 2.71 2.80 2ayiE1 ASP 308 HB3 0.02 0.13 -0.08 -0.04 2.70 2.73 2ayiE1 GLU 309 H 0.05 0.14 0.15 -0.55 8.60 8.39 2ayiE1 GLU 309 HA 0.16 0.19 0.53 -0.75 4.29 4.42 2ayiE1 GLU 309 HB2 0.11 0.03 0.13 -0.04 2.09 2.31 2ayiE1 GLU 309 HB3 0.08 -0.07 0.20 -0.04 1.99 2.16 2ayiE1 GLU 309 HG2 0.16 0.04 -0.27 -0.04 2.34 2.23 2ayiE1 GLU 309 HG3 0.36 0.04 -0.01 -0.04 2.34 2.68 2ayiE1 GLY 310 H 0.05 0.12 0.08 -0.55 8.43 8.14 2ayiE1 GLY 310 HA2 0.02 0.10 0.22 -0.51 4.01 3.85 2ayiE1 GLY 310 HA3 0.04 0.18 0.20 -0.51 4.01 3.92 2ayiE1 ALA 311 H 0.01 -0.06 -0.90 -0.55 8.40 6.89 2ayiE1 ALA 311 HA 0.00 -0.07 0.30 -0.75 4.34 3.82 2ayiE1 ALA 311 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 2ayiE1 ARG 312 H -0.16 0.44 -0.13 -0.55 8.46 8.06 2ayiE1 ARG 312 HA -0.02 0.11 0.83 -0.75 4.34 4.51 2ayiE1 ARG 312 HB2 -1.00 0.00 0.21 -0.04 1.90 1.06 2ayiE1 ARG 312 HB3 -0.39 -0.05 0.28 -0.04 1.80 1.60 2ayiE1 ARG 312 HG2 -0.22 -0.09 0.01 -0.04 1.67 1.33 2ayiE1 ARG 312 HG3 -0.13 0.15 0.17 -0.04 1.67 1.82 2ayiE1 ARG 312 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 2ayiE1 ARG 312 HD3 0.17 -0.03 0.07 -0.04 3.22 3.39 2ayiE1 ARG 313 H 0.08 0.51 -0.30 -0.55 8.46 8.20 2ayiE1 ARG 313 HA 0.05 0.24 0.89 -0.75 4.34 4.77 2ayiE1 ARG 313 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 2ayiE1 ARG 313 HB3 -0.03 0.07 0.12 -0.04 1.80 1.91 2ayiE1 ARG 313 HG2 -0.02 0.26 0.04 -0.04 1.67 1.91 2ayiE1 ARG 313 HG3 -0.18 -0.10 -0.33 -0.04 1.67 1.03 2ayiE1 ARG 313 HD2 0.03 -0.15 -0.08 -0.04 3.22 2.97 2ayiE1 ARG 313 HD3 0.02 0.27 0.00 -0.04 3.22 3.47 2ayiE1 LEU 314 H -0.13 0.22 0.13 -0.55 8.37 8.05 2ayiE1 LEU 314 HA -0.17 0.23 0.85 -0.75 4.35 4.50 2ayiE1 LEU 314 HB2 -0.28 0.01 -0.00 -0.04 1.64 1.34 2ayiE1 LEU 314 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.25 2ayiE1 LEU 314 HG -0.62 0.01 -0.17 -0.04 1.64 0.82 2ayiE1 LEU 314 HD13 -0.64 -0.01 -0.11 -0.04 0.93 0.13 2ayiE1 LEU 314 HD23 -0.50 -0.01 -0.26 -0.04 0.89 0.09 2ayiE1 GLY 315 H -0.12 0.75 0.31 -0.55 8.43 8.83 2ayiE1 GLY 315 HA2 -0.07 0.09 0.78 -0.51 4.01 4.31 2ayiE1 GLY 315 HA3 -0.01 0.27 0.08 -0.51 4.01 3.84 2ayiE1 GLU 316 H -0.16 0.11 0.10 -0.55 8.60 8.11 2ayiE1 GLU 316 HA -0.10 0.16 0.44 -0.75 4.29 4.04 2ayiE1 GLU 316 HB2 -0.04 0.24 -0.23 -0.04 2.09 2.01 2ayiE1 GLU 316 HB3 -0.11 -0.12 -0.15 -0.04 1.99 1.57 2ayiE1 GLU 316 HG2 -0.15 0.03 -0.35 -0.04 2.34 1.83 2ayiE1 GLU 316 HG3 -0.09 0.00 -0.08 -0.04 2.34 2.13 2ayiE1 VAL 317 H -0.18 0.73 0.37 -0.55 8.24 8.61 2ayiE1 VAL 317 HA -0.22 0.16 1.06 -0.75 4.13 4.38 2ayiE1 VAL 317 HB -0.29 0.00 0.08 -0.04 2.12 1.86 2ayiE1 VAL 317 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 2ayiE1 VAL 317 HG23 -0.18 0.02 -0.14 -0.04 0.95 0.60 2ayiE1 ALA 318 H -0.24 0.60 0.34 -0.55 8.40 8.56 2ayiE1 ALA 318 HA 0.12 0.40 1.20 -0.75 4.34 5.30 2ayiE1 ALA 318 HB3 -0.54 -0.05 -0.11 -0.04 1.41 0.68 2ayiE1 LEU 319 H 0.26 0.65 0.33 -0.55 8.37 9.05 2ayiE1 LEU 319 HA -0.01 0.05 1.00 -0.75 4.35 4.63 2ayiE1 LEU 319 HB2 0.20 0.05 0.14 -0.04 1.64 1.99 2ayiE1 LEU 319 HB3 -0.34 -0.00 -0.05 -0.04 1.64 1.20 2ayiE1 LEU 319 HG 0.41 0.04 -0.14 -0.04 1.64 1.91 2ayiE1 LEU 319 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.72 2ayiE1 LEU 319 HD23 0.01 0.01 -0.25 -0.04 0.89 0.63 2ayiE1 VAL 320 H -0.06 0.06 0.14 -0.55 8.24 7.84 2ayiE1 VAL 320 HA 0.07 0.39 0.96 -0.75 4.13 4.80 2ayiE1 VAL 320 HB 0.03 -0.32 -0.16 -0.04 2.12 1.63 2ayiE1 VAL 320 HG13 0.06 0.09 -0.54 -0.04 0.97 0.53 2ayiE1 VAL 320 HG23 0.16 0.01 -0.55 -0.04 0.95 0.53 2ayiE1 PRO 321 HA -0.26 0.30 0.57 -0.51 4.44 4.54 2ayiE1 PRO 321 HB2 0.02 -0.08 0.09 -0.04 2.28 2.27 2ayiE1 PRO 321 HB3 -0.18 -0.02 0.19 -0.04 2.02 1.97 2ayiE1 PRO 321 HG2 0.09 -0.01 0.17 -0.04 2.03 2.24 2ayiE1 PRO 321 HG3 0.32 0.07 0.13 -0.04 2.03 2.51 2ayiE1 PRO 321 HD2 0.14 0.27 0.26 -0.04 3.68 4.32 2ayiE1 PRO 321 HD3 0.21 0.12 0.14 -0.04 3.65 4.09 2ayiE1 ALA 322 H -0.10 0.34 0.27 -0.55 8.40 8.37 2ayiE1 ALA 322 HA -0.02 0.22 0.61 -0.75 4.34 4.40 2ayiE1 ALA 322 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.38 2ayiE1 ASP 323 H -0.01 0.12 -0.79 -0.55 8.40 7.17 2ayiE1 ASP 323 HA -0.00 0.20 0.79 -0.75 4.63 4.86 2ayiE1 ASP 323 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 2ayiE1 ASP 323 HB3 -0.00 -0.02 -0.06 -0.04 2.70 2.58 2ayiE1 ASN 324 H 0.00 0.20 -0.15 -0.55 8.53 8.04 2ayiE1 ASN 324 HA -0.01 0.16 0.59 -0.75 4.76 4.75 2ayiE1 ASN 324 HB2 -0.00 0.05 0.18 -0.04 2.88 3.07 2ayiE1 ASN 324 HB3 0.02 0.22 0.17 -0.04 2.79 3.16 2ayiE1 ASN 324 HD21 0.00 0.13 0.09 -0.04 7.03 7.22 2ayiE1 ASN 324 HD22 0.01 0.23 0.06 -0.04 7.74 8.00 2ayiE1 PRO 325 HA 0.01 0.05 0.44 -0.51 4.44 4.44 2ayiE1 PRO 325 HB2 -0.04 0.05 0.11 -0.04 2.28 2.35 2ayiE1 PRO 325 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 2ayiE1 PRO 325 HG2 -0.10 0.13 0.11 -0.04 2.03 2.13 2ayiE1 PRO 325 HG3 -0.04 0.00 0.09 -0.04 2.03 2.04 2ayiE1 PRO 325 HD2 -0.07 0.19 0.25 -0.04 3.68 4.01 2ayiE1 PRO 325 HD3 -0.06 0.15 0.25 -0.04 3.65 3.94 2ayiE1 ILE 326 H -0.05 0.30 -0.01 -0.55 8.25 7.94 2ayiE1 ILE 326 HA 0.00 -0.02 0.31 -0.75 4.18 3.72 2ayiE1 ILE 326 HB -0.05 0.16 -0.02 -0.04 1.89 1.94 2ayiE1 ILE 326 HG12 -0.44 -0.14 0.07 -0.04 1.49 0.94 2ayiE1 ILE 326 HG13 -0.17 0.09 0.10 -0.04 1.21 1.18 2ayiE1 ILE 326 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.87 2ayiE1 ILE 326 HD13 -0.40 0.03 -0.08 -0.04 0.88 0.39 2ayiE1 ALA 327 H 0.02 0.09 -0.82 -0.55 8.40 7.14 2ayiE1 ALA 327 HA 0.04 0.02 0.60 -0.75 4.34 4.25 2ayiE1 ALA 327 HB3 0.01 0.12 -0.01 -0.04 1.41 1.48 2ayiE1 LYS 328 H 0.03 0.47 0.05 -0.55 8.42 8.41 2ayiE1 LYS 328 HA 0.02 0.04 0.36 -0.75 4.32 3.99 2ayiE1 LYS 328 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 2ayiE1 LYS 328 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.71 2ayiE1 LYS 328 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 2ayiE1 LYS 328 HG3 0.01 0.21 -0.20 -0.04 1.46 1.44 2ayiE1 LYS 328 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 2ayiE1 LYS 328 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 2ayiE1 LYS 328 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 2ayiE1 LYS 328 HE3 0.00 0.29 -0.08 -0.04 2.99 3.16 2ayiE1 THR 329 H 0.09 0.27 -0.44 -0.55 8.28 7.65 2ayiE1 THR 329 HA 0.09 0.03 0.42 -0.75 4.39 4.18 2ayiE1 THR 329 HB 0.19 -0.09 -0.05 -0.04 4.32 4.33 2ayiE1 THR 329 HG23 0.18 0.06 -0.02 -0.04 1.22 1.40 2ayiE1 GLY 330 H 0.06 0.21 -0.27 -0.55 8.43 7.88 2ayiE1 GLY 330 HA2 -0.02 0.04 0.33 -0.51 4.01 3.86 2ayiE1 GLY 330 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 2ayiE1 LEU 331 H -0.11 0.24 0.09 -0.55 8.37 8.04 2ayiE1 LEU 331 HA -0.25 0.19 0.80 -0.75 4.35 4.33 2ayiE1 LEU 331 HB2 -1.05 -0.06 -0.23 -0.04 1.64 0.26 2ayiE1 LEU 331 HB3 -0.53 -0.03 -0.01 -0.04 1.64 1.03 2ayiE1 LEU 331 HG -0.04 -0.10 -0.83 -0.04 1.64 0.63 2ayiE1 LEU 331 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 2ayiE1 LEU 331 HD23 -0.05 0.11 -0.18 -0.04 0.89 0.73 2ayiE1 VAL 332 H -0.47 0.25 0.11 -0.55 8.24 7.58 2ayiE1 VAL 332 HA -0.47 0.18 0.94 -0.75 4.13 4.03 2ayiE1 VAL 332 HB -0.68 0.07 0.17 -0.04 2.12 1.63 2ayiE1 VAL 332 HG13 -1.33 -0.06 -0.06 -0.04 0.97 -0.52 2ayiE1 VAL 332 HG23 -0.29 0.03 -0.06 -0.04 0.95 0.59 2ayiE1 PHE 333 H -0.19 0.22 0.07 -0.55 8.34 7.88 2ayiE1 PHE 333 HA -0.21 0.24 0.70 -0.75 4.62 4.59 2ayiE1 PHE 333 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.09 2ayiE1 PHE 333 HB3 -0.38 -0.03 0.09 -0.04 3.06 2.69 2ayiE1 PHE 333 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.97 2ayiE1 PHE 333 HE2 0.07 0.09 -0.07 -0.04 7.38 7.43 2ayiE1 PHE 333 HZ 0.14 0.05 -0.09 -0.04 7.32 7.39 2ayiE1 PHE 334 H -0.66 0.09 -0.26 -0.55 8.34 6.96 2ayiE1 PHE 334 HA -0.03 -0.03 0.25 -0.75 4.62 4.06 2ayiE1 PHE 334 HB2 -0.14 0.10 -0.14 -0.04 3.15 2.92 2ayiE1 PHE 334 HB3 -0.05 -0.05 0.10 -0.04 3.06 3.01 2ayiE1 PHE 334 HD2 -0.17 -0.07 -0.24 -0.04 7.28 6.77 2ayiE1 PHE 334 HE2 -0.20 0.08 0.03 -0.04 7.38 7.24 2ayiE1 PHE 334 HZ -0.16 0.00 0.01 -0.04 7.32 7.14 2ayiE1 ASP 335 H 0.09 0.04 -0.63 -0.55 8.40 7.35 2ayiE1 ASP 335 HA 0.17 0.14 0.79 -0.75 4.63 4.98 2ayiE1 ASP 335 HB2 0.16 0.21 -0.07 -0.04 2.71 2.96 2ayiE1 ASP 335 HB3 0.14 -0.09 -0.04 -0.04 2.70 2.67 2ayiE1 THR 336 H 0.14 0.21 0.09 -0.55 8.28 8.17 2ayiE1 THR 336 HA 0.07 0.10 0.35 -0.75 4.39 4.15 2ayiE1 THR 336 HB 0.10 0.10 0.04 -0.04 4.32 4.52 2ayiE1 THR 336 HG23 0.09 0.04 0.07 -0.04 1.22 1.38 2ayiE1 LEU 337 H 0.16 0.14 -0.01 -0.55 8.37 8.12 2ayiE1 LEU 337 HA 0.14 0.07 0.25 -0.75 4.35 4.06 2ayiE1 LEU 337 HB2 0.19 0.05 0.07 -0.04 1.64 1.91 2ayiE1 LEU 337 HB3 0.29 -0.09 -0.03 -0.04 1.64 1.76 2ayiE1 LEU 337 HG 0.37 0.06 -0.47 -0.04 1.64 1.56 2ayiE1 LEU 337 HD13 0.16 -0.00 0.04 -0.04 0.93 1.08 2ayiE1 LEU 337 HD23 0.27 0.01 -0.03 -0.04 0.89 1.10 2ayiE1 PHE 338 H 0.36 -0.03 -0.59 -0.55 8.34 7.53 2ayiE1 PHE 338 HA -0.03 0.15 0.57 -0.75 4.62 4.55 2ayiE1 PHE 338 HB2 -0.02 -0.08 0.01 -0.04 3.15 3.02 2ayiE1 PHE 338 HB3 -0.16 -0.00 -0.11 -0.04 3.06 2.74 2ayiE1 PHE 338 HD2 -1.36 -0.05 -0.15 -0.04 7.28 5.68 2ayiE1 PHE 338 HE2 -0.32 0.03 -0.14 -0.04 7.38 6.91 2ayiE1 PHE 338 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 2ayiE1 ASP 339 H 0.17 0.61 0.18 -0.55 8.40 8.82 2ayiE1 ASP 339 HA 0.10 0.09 0.52 -0.75 4.63 4.58 2ayiE1 ASP 339 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 2ayiE1 ASP 339 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 2ayiE1 GLU 340 H -0.01 0.51 -0.01 -0.55 8.60 8.54 2ayiE1 GLU 340 HA -0.42 0.03 0.20 -0.75 4.29 3.35 2ayiE1 GLU 340 HB2 -0.03 0.03 -0.27 -0.04 2.09 1.79 2ayiE1 GLU 340 HB3 -0.12 0.02 -0.26 -0.04 1.99 1.59 2ayiE1 GLU 340 HG2 -0.42 0.03 -0.12 -0.04 2.34 1.79 2ayiE1 GLU 340 HG3 -0.09 -0.06 -0.08 -0.04 2.34 2.07 2ayiE1 ASN 341 H -0.01 0.27 -0.69 -0.55 8.53 7.54 2ayiE1 ASN 341 HA 0.07 0.09 0.51 -0.75 4.76 4.68 2ayiE1 ASN 341 HB2 -0.04 0.18 -0.08 -0.04 2.88 2.91 2ayiE1 ASN 341 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 2ayiE1 ASN 341 HD21 0.10 -0.04 -0.13 -0.04 7.03 6.92 2ayiE1 ASN 341 HD22 0.04 0.14 -0.15 -0.04 7.74 7.73 2ayiE1 ALA 342 H -0.01 0.75 -0.50 -0.55 8.40 8.09 2ayiE1 ALA 342 HA 0.01 -0.00 0.50 -0.75 4.34 4.09 2ayiE1 ALA 342 HB3 0.03 -0.02 0.10 -0.04 1.41 1.49 2ayiE1 ALA 343 H 0.01 0.30 -0.01 -0.55 8.40 8.15 2ayiE1 ALA 343 HA 0.01 0.22 0.45 -0.75 4.34 4.26 2ayiE1 ALA 343 HB3 -0.02 -0.02 -0.16 -0.04 1.41 1.17 2ayiE1 SER 344 H -0.02 0.30 0.20 -0.55 8.46 8.39 2ayiE1 SER 344 HA 0.03 0.07 0.35 -0.75 4.49 4.18 2ayiE1 SER 344 HB2 -0.02 -0.14 0.14 -0.04 3.95 3.88 2ayiE1 SER 344 HB3 0.03 0.24 0.28 -0.04 3.93 4.44 2ayiE1 HIS 345 H -0.27 0.31 0.30 -0.55 8.41 8.21 2ayiE1 HIS 345 HA -0.30 -0.02 1.04 -0.75 4.63 4.59 2ayiE1 HIS 345 HB2 -0.18 0.10 -0.12 -0.04 3.26 3.01 2ayiE1 HIS 345 HB3 -0.11 0.07 -0.19 -0.04 3.20 2.93 2ayiE1 HIS 345 HD2 -0.11 -0.01 -0.36 -0.04 6.97 6.45 2ayiE1 HIS 345 HE1 0.03 -0.05 -0.20 -0.04 7.75 7.49 2ayiE1 ILE 346 H -0.45 0.58 0.33 -0.55 8.25 8.16 2ayiE1 ILE 346 HA -0.34 0.32 0.97 -0.75 4.18 4.37 2ayiE1 ILE 346 HB -0.67 -0.08 -0.10 -0.04 1.89 1.01 2ayiE1 ILE 346 HG12 -0.49 -0.05 -0.07 -0.04 1.49 0.84 2ayiE1 ILE 346 HG13 -0.40 -0.01 0.05 -0.04 1.21 0.81 2ayiE1 ILE 346 HG23 -0.81 0.01 -0.20 -0.04 0.93 -0.12 2ayiE1 ILE 346 HD13 -0.34 0.06 0.18 -0.04 0.88 0.74 2ayiE1 ALA 347 H -0.23 0.34 0.25 -0.55 8.40 8.22 2ayiE1 ALA 347 HA 0.07 0.18 1.06 -0.75 4.34 4.90 2ayiE1 ALA 347 HB3 -0.26 -0.02 -0.26 -0.04 1.41 0.83 2ayiE1 PHE 348 H 0.37 0.26 0.24 -0.55 8.34 8.66 2ayiE1 PHE 348 HA 0.02 0.26 0.67 -0.75 4.62 4.81 2ayiE1 PHE 348 HB2 -0.03 -0.22 0.10 -0.04 3.15 2.96 2ayiE1 PHE 348 HB3 -0.02 0.46 0.23 -0.04 3.06 3.68 2ayiE1 PHE 348 HD2 0.06 0.04 -0.01 -0.04 7.28 7.34 2ayiE1 PHE 348 HE2 -0.36 -0.03 -0.13 -0.04 7.38 6.82 2ayiE1 PHE 348 HZ -0.07 -0.05 -0.14 -0.04 7.32 7.01 2ayiE1 GLY 349 H 0.11 0.52 0.19 -0.55 8.43 8.71 2ayiE1 GLY 349 HA2 0.08 -0.14 0.07 -0.51 4.01 3.51 2ayiE1 GLY 349 HA3 0.11 0.56 0.83 -0.51 4.01 4.99 2ayiE1 GLN 350 H 0.10 0.16 -0.09 -0.55 8.47 8.10 2ayiE1 GLN 350 HA 0.09 0.09 0.22 -0.75 4.36 4.01 2ayiE1 GLN 350 HB2 0.07 0.06 0.06 -0.04 2.15 2.30 2ayiE1 GLN 350 HB3 0.06 -0.02 -0.11 -0.04 2.02 1.91 2ayiE1 GLN 350 HG2 0.06 -0.05 -0.14 -0.04 2.40 2.23 2ayiE1 GLN 350 HG3 0.08 0.11 -0.40 -0.04 2.39 2.14 2ayiE1 GLN 350 HE21 0.01 -0.08 0.03 -0.04 6.97 6.88 2ayiE1 GLN 350 HE22 0.16 0.22 0.08 -0.04 7.69 8.11 2ayiE1 ALA 351 H 0.14 0.40 0.25 -0.55 8.40 8.65 2ayiE1 ALA 351 HA -0.06 0.32 0.90 -0.75 4.34 4.75 2ayiE1 ALA 351 HB3 0.05 -0.03 0.14 -0.04 1.41 1.53 2ayiE1 TYR 352 H -0.19 0.22 0.10 -0.55 8.29 7.86 2ayiE1 TYR 352 HA 0.04 0.01 0.38 -0.75 4.56 4.24 2ayiE1 TYR 352 HB2 0.13 0.03 0.09 -0.04 3.06 3.27 2ayiE1 TYR 352 HB3 0.11 -0.05 0.00 -0.04 2.98 3.00 2ayiE1 TYR 352 HD2 -0.03 -0.01 -0.08 -0.04 7.15 7.00 2ayiE1 TYR 352 HE2 -0.19 -0.02 -0.10 -0.04 6.85 6.51 2ayiE1 GLN 353 H 0.19 0.15 0.21 -0.55 8.47 8.48 2ayiE1 GLN 353 HA 0.38 0.11 0.38 -0.75 4.36 4.47 2ayiE1 GLN 353 HB2 0.16 0.04 0.15 -0.04 2.15 2.46 2ayiE1 GLN 353 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 2ayiE1 GLN 353 HG2 0.07 -0.07 0.02 -0.04 2.40 2.37 2ayiE1 GLN 353 HG3 0.08 0.05 -0.25 -0.04 2.39 2.24 2ayiE1 GLN 353 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2ayiE1 GLN 353 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 2ayiE1 GLU 354 H 0.20 -0.01 -0.69 -0.55 8.60 7.55 2ayiE1 GLU 354 HA 0.12 0.12 0.40 -0.75 4.29 4.18 2ayiE1 GLU 354 HB2 0.15 0.05 -0.01 -0.04 2.09 2.24 2ayiE1 GLU 354 HB3 0.12 0.04 0.05 -0.04 1.99 2.17 2ayiE1 GLU 354 HG2 0.10 -0.04 -0.04 -0.04 2.34 2.32 2ayiE1 GLU 354 HG3 0.24 -0.08 -0.17 -0.04 2.34 2.30 2ayiE1 ASN 355 H 0.17 0.22 -0.62 -0.55 8.53 7.76 2ayiE1 ASN 355 HA 0.05 0.33 0.90 -0.75 4.76 5.28 2ayiE1 ASN 355 HB2 0.09 0.11 0.03 -0.04 2.88 3.07 2ayiE1 ASN 355 HB3 -0.02 -0.25 0.25 -0.04 2.79 2.73 2ayiE1 ASN 355 HD21 0.34 -0.09 -0.16 -0.04 7.03 7.08 2ayiE1 ASN 355 HD22 -0.01 0.28 0.01 -0.04 7.74 7.98 2ayiE1 LEU 356 H 0.12 0.30 -0.14 -0.55 8.37 8.10 2ayiE1 LEU 356 HA 0.04 0.17 0.86 -0.75 4.35 4.66 2ayiE1 LEU 356 HB2 0.15 -0.01 0.15 -0.04 1.64 1.88 2ayiE1 LEU 356 HB3 0.04 0.11 -0.03 -0.04 1.64 1.72 2ayiE1 LEU 356 HG -0.01 -0.10 -0.13 -0.04 1.64 1.37 2ayiE1 LEU 356 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.42 2ayiE1 LEU 356 HD23 -0.05 0.07 -0.17 -0.04 0.89 0.71 2ayiE1 GLU 357 H 0.04 0.49 0.04 -0.55 8.60 8.63 2ayiE1 GLU 357 HA 0.05 -0.08 0.30 -0.75 4.29 3.80 2ayiE1 GLU 357 HB2 0.03 0.12 0.00 -0.04 2.09 2.20 2ayiE1 GLU 357 HB3 0.01 0.07 0.16 -0.04 1.99 2.18 2ayiE1 GLU 357 HG2 0.02 -0.06 -0.15 -0.04 2.34 2.11 2ayiE1 GLU 357 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 2ayiE1 GLY 358 H 0.04 0.10 0.10 -0.55 8.43 8.13 2ayiE1 GLY 358 HA2 0.04 -0.02 0.21 -0.51 4.01 3.72 2ayiE1 GLY 358 HA3 0.04 0.17 0.56 -0.51 4.01 4.26 2ayiE1 GLY 362 HA2 -0.06 0.04 0.23 -0.51 4.01 3.71 2ayiE1 GLY 362 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70 2ayiE1 GLU 363 H 0.06 0.14 0.19 -0.55 8.60 8.44 2ayiE1 GLU 363 HA 0.07 0.20 0.86 -0.75 4.29 4.67 2ayiE1 GLU 363 HB2 0.04 0.00 0.12 -0.04 2.09 2.22 2ayiE1 GLU 363 HB3 0.05 0.03 -0.01 -0.04 1.99 2.01 2ayiE1 GLU 363 HG2 0.04 0.02 0.02 -0.04 2.34 2.39 2ayiE1 GLU 363 HG3 0.03 -0.00 -0.10 -0.04 2.34 2.23 2ayiE1 ALA 364 H 0.08 0.16 0.13 -0.55 8.40 8.22 2ayiE1 ALA 364 HA 0.06 0.13 0.52 -0.75 4.34 4.29 2ayiE1 ALA 364 HB3 0.06 0.05 0.05 -0.04 1.41 1.54 2ayiE1 PHE 365 H 0.22 0.05 -0.75 -0.55 8.34 7.31 2ayiE1 PHE 365 HA 0.03 0.19 0.52 -0.75 4.62 4.61 2ayiE1 PHE 365 HB2 0.02 0.11 -0.01 -0.04 3.15 3.23 2ayiE1 PHE 365 HB3 0.02 0.07 -0.08 -0.04 3.06 3.03 2ayiE1 PHE 365 HD2 0.02 0.05 -0.15 -0.04 7.28 7.16 2ayiE1 PHE 365 HE2 0.03 0.05 -0.14 -0.04 7.38 7.28 2ayiE1 PHE 365 HZ 0.04 0.19 -0.04 -0.04 7.32 7.47 2ayiE1 ARG 366 H 0.21 0.21 -0.14 -0.55 8.46 8.19 2ayiE1 ARG 366 HA 0.03 0.30 0.43 -0.75 4.34 4.35 2ayiE1 ARG 366 HB2 0.14 0.01 0.11 -0.04 1.90 2.11 2ayiE1 ARG 366 HB3 0.09 0.07 0.10 -0.04 1.80 2.02 2ayiE1 ARG 366 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 2ayiE1 ARG 366 HG3 0.05 0.01 0.10 -0.04 1.67 1.79 2ayiE1 ARG 366 HD2 0.05 0.00 0.02 -0.04 3.22 3.26 2ayiE1 ARG 366 HD3 0.05 -0.02 0.02 -0.04 3.22 3.22 2ayiE1 LYS 367 H 0.05 -0.02 -0.92 -0.55 8.42 6.98 2ayiE1 LYS 367 HA 0.04 0.16 0.67 -0.75 4.32 4.44 2ayiE1 LYS 367 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 2ayiE1 LYS 367 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 2ayiE1 LYS 367 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.45 2ayiE1 LYS 367 HG3 0.05 0.06 -0.05 -0.04 1.46 1.47 2ayiE1 LYS 367 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.59 2ayiE1 LYS 367 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2ayiE1 LYS 367 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 2ayiE1 LYS 367 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2ayiE1 ARG 368 H -0.00 0.27 -0.10 -0.55 8.46 8.07 2ayiE1 ARG 368 HA 0.04 0.05 0.51 -0.75 4.34 4.18 2ayiE1 ARG 368 HB2 -0.00 0.16 0.22 -0.04 1.90 2.24 2ayiE1 ARG 368 HB3 -0.10 -0.03 0.10 -0.04 1.80 1.73 2ayiE1 ARG 368 HG2 -0.01 0.05 0.18 -0.04 1.67 1.85 2ayiE1 ARG 368 HG3 0.00 -0.12 0.08 -0.04 1.67 1.59 2ayiE1 ARG 368 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 2ayiE1 ARG 368 HD3 -0.00 0.15 0.01 -0.04 3.22 3.34 2ayiE1 GLY 369 H -0.07 0.09 -0.64 -0.55 8.43 7.26 2ayiE1 GLY 369 HA2 -0.35 0.01 0.15 -0.51 4.01 3.31 2ayiE1 GLY 369 HA3 0.03 0.13 0.90 -0.51 4.01 4.56 2ayiE1 GLY 370 H -0.43 0.55 0.12 -0.55 8.43 8.13 2ayiE1 GLY 370 HA2 -0.45 0.08 0.40 -0.51 4.01 3.53 2ayiE1 GLY 370 HA3 -1.51 -0.01 0.20 -0.51 4.01 2.18 2ayiE1 ASN 371 H -0.05 0.17 0.18 -0.55 8.53 8.29 2ayiE1 ASN 371 HA 0.02 0.12 0.84 -0.75 4.76 4.99 2ayiE1 ASN 371 HB2 -0.06 0.09 -0.01 -0.04 2.88 2.87 2ayiE1 ASN 371 HB3 0.01 0.07 -0.00 -0.04 2.79 2.82 2ayiE1 ASN 371 HD21 0.03 0.07 -0.25 -0.04 7.03 6.84 2ayiE1 ASN 371 HD22 0.03 0.57 -0.48 -0.04 7.74 7.82 2ayiE1 GLU 372 H 0.09 0.20 0.10 -0.55 8.60 8.44 2ayiE1 GLU 372 HA 0.12 0.16 0.97 -0.75 4.29 4.78 2ayiE1 GLU 372 HB2 0.13 0.06 -0.10 -0.04 2.09 2.14 2ayiE1 GLU 372 HB3 0.10 -0.01 0.08 -0.04 1.99 2.12 2ayiE1 GLU 372 HG2 0.04 -0.08 -0.35 -0.04 2.34 1.92 2ayiE1 GLU 372 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 2ayiE1 SER 373 H 0.06 0.35 0.15 -0.55 8.46 8.47 2ayiE1 SER 373 HA 0.04 0.07 0.41 -0.75 4.49 4.26 2ayiE1 SER 373 HB2 0.04 0.04 -0.22 -0.04 3.95 3.76 2ayiE1 SER 373 HB3 0.06 0.04 -0.30 -0.04 3.93 3.69 2ayiE1 LEU 374 H 0.03 0.07 0.11 -0.55 8.37 8.03 2ayiE1 LEU 374 HA 0.03 0.18 0.64 -0.75 4.35 4.45 2ayiE1 LEU 374 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 2ayiE1 LEU 374 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 2ayiE1 LEU 374 HG 0.02 -0.03 -0.06 -0.04 1.64 1.53 2ayiE1 LEU 374 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2ayiE1 LEU 374 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2ayiE1 VAL 375 H 0.04 -0.03 0.02 -0.55 8.24 7.72 2ayiE1 VAL 375 HA 0.06 0.21 0.85 -0.75 4.13 4.50 2ayiE1 VAL 375 HB 0.01 0.02 -0.10 -0.04 2.12 2.02 2ayiE1 VAL 375 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2ayiE1 VAL 375 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 2ayiE1 HIS 376 H 0.12 0.15 -0.01 -0.55 8.41 8.12 2ayiE1 HIS 376 HA 0.03 0.46 0.77 -0.75 4.63 5.13 2ayiE1 HIS 376 HB2 0.01 0.02 -0.20 -0.04 3.26 3.05 2ayiE1 HIS 376 HB3 0.04 -0.09 0.10 -0.04 3.20 3.21 2ayiE1 HIS 376 HD2 0.02 -0.11 -0.13 -0.04 6.97 6.71 2ayiE1 HIS 376 HE1 -0.38 0.06 -0.23 -0.04 7.75 7.15 2ayiE1 VAL 377 H -0.00 0.53 0.02 -0.55 8.24 8.24 2ayiE1 VAL 377 HA 0.01 0.09 0.82 -0.75 4.13 4.30 2ayiE1 VAL 377 HB 0.11 0.02 0.09 -0.04 2.12 2.29 2ayiE1 VAL 377 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 2ayiE1 VAL 377 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.71 2ayiE1 ASP 378 H 0.04 0.16 0.10 -0.55 8.40 8.15 2ayiE1 ASP 378 HA 0.10 0.28 0.92 -0.75 4.63 5.18 2ayiE1 ASP 378 HB2 -0.02 -0.10 0.05 -0.04 2.71 2.60 2ayiE1 ASP 378 HB3 -0.01 0.06 -0.15 -0.04 2.70 2.55 2ayiE1 TRP 379 H 0.32 0.65 0.29 -0.55 7.97 8.67 2ayiE1 TRP 379 HA -0.02 0.12 0.87 -0.75 4.62 4.83 2ayiE1 TRP 379 HB2 0.02 0.06 -0.01 -0.04 3.23 3.26 2ayiE1 TRP 379 HB3 0.04 -0.05 -0.10 -0.04 3.23 3.08 2ayiE1 TRP 379 HD1 0.10 0.00 -0.01 -0.04 7.22 7.27 2ayiE1 TRP 379 HE1 -0.31 -0.01 -0.18 -0.04 10.20 9.66 2ayiE1 TRP 379 HE3 0.03 0.05 -0.16 -0.04 7.59 7.46 2ayiE1 TRP 379 HZ2 0.11 0.00 -0.19 -0.04 7.44 7.33 2ayiE1 TRP 379 HZ3 0.06 -0.00 -0.27 -0.04 7.13 6.87 2ayiE1 TRP 379 HH2 0.08 0.09 -0.18 -0.04 7.19 7.14 2ayiE1 MET 380 H 0.11 0.16 0.10 -0.55 8.47 8.29 2ayiE1 MET 380 HA -0.10 0.12 0.77 -0.75 4.52 4.56 2ayiE1 MET 380 HB2 -0.00 -0.07 0.11 -0.04 2.15 2.15 2ayiE1 MET 380 HB3 -0.04 0.09 -0.02 -0.04 2.03 2.03 2ayiE1 MET 380 HG2 -0.03 -0.03 -0.05 -0.04 2.63 2.48 2ayiE1 MET 380 HG3 -0.02 0.43 -0.06 -0.04 2.56 2.87 2ayiE1 MET 380 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.88 2ayiE1 ILE 381 H -0.21 0.36 0.39 -0.55 8.25 8.25 2ayiE1 ILE 381 HA -0.16 0.08 0.78 -0.75 4.18 4.13 2ayiE1 ILE 381 HB -0.32 0.02 -0.11 -0.04 1.89 1.44 2ayiE1 ILE 381 HG12 -0.48 -0.01 -0.08 -0.04 1.49 0.88 2ayiE1 ILE 381 HG13 -0.36 0.02 -0.35 -0.04 1.21 0.48 2ayiE1 ILE 381 HG23 -0.91 0.00 -0.39 -0.04 0.93 -0.42 2ayiE1 ILE 381 HD13 -0.87 -0.01 -0.20 -0.04 0.88 -0.25 2ayiE1 GLY 382 H -0.12 0.48 0.20 -0.55 8.43 8.45 2ayiE1 GLY 382 HA2 -0.05 0.01 0.42 -0.51 4.01 3.88 2ayiE1 GLY 382 HA3 -0.05 -0.04 0.37 -0.51 4.01 3.78 2ayiE1 SER 383 H -0.04 0.17 0.25 -0.55 8.46 8.29 2ayiE1 SER 383 HA -0.03 0.21 0.56 -0.75 4.49 4.47 2ayiE1 SER 383 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.05 2ayiE1 SER 383 HB3 -0.03 0.23 -0.28 -0.04 3.93 3.81 2ayiE1 GLU 384 H -0.03 0.22 0.16 -0.55 8.60 8.40 2ayiE1 GLU 384 HA -0.04 0.19 0.45 -0.75 4.29 4.14 2ayiE1 GLU 384 HB2 -0.02 0.02 0.15 -0.04 2.09 2.21 2ayiE1 GLU 384 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2ayiE1 GLU 384 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.34 2ayiE1 GLU 384 HG3 -0.02 0.10 0.16 -0.04 2.34 2.54 2ayiE1 GLU 385 H -0.03 0.04 -0.37 -0.55 8.60 7.69 2ayiE1 GLU 385 HA -0.03 0.20 0.88 -0.75 4.29 4.59 2ayiE1 GLU 385 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 2ayiE1 GLU 385 HB3 -0.02 -0.00 0.22 -0.04 1.99 2.15 2ayiE1 GLU 385 HG2 -0.02 0.15 -0.29 -0.04 2.34 2.14 2ayiE1 GLU 385 HG3 -0.02 -0.04 -0.11 -0.04 2.34 2.14 2ayiE1 MET 386 H -0.04 0.30 -0.31 -0.55 8.47 7.87 2ayiE1 MET 386 HA -0.03 0.25 0.82 -0.75 4.52 4.81 2ayiE1 MET 386 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.14 2ayiE1 MET 386 HB3 -0.05 0.03 0.21 -0.04 2.03 2.18 2ayiE1 MET 386 HG2 0.06 -0.06 -0.08 -0.04 2.63 2.51 2ayiE1 MET 386 HG3 0.00 0.01 -0.37 -0.04 2.56 2.16 2ayiE1 MET 386 HE3 -0.03 -0.00 -0.20 -0.04 2.10 1.82 2ayiE1 ASP 387 H -0.05 0.73 0.42 -0.55 8.40 8.96 2ayiE1 ASP 387 HA -0.08 0.04 0.73 -0.75 4.63 4.57 2ayiE1 ASP 387 HB2 -0.04 0.06 0.19 -0.04 2.71 2.87 2ayiE1 ASP 387 HB3 -0.04 0.05 0.13 -0.04 2.70 2.80 2ayiE1 VAL 388 H -0.13 0.68 0.33 -0.55 8.24 8.57 2ayiE1 VAL 388 HA -0.27 0.36 1.13 -0.75 4.13 4.59 2ayiE1 VAL 388 HB -0.29 -0.10 0.08 -0.04 2.12 1.76 2ayiE1 VAL 388 HG13 -0.56 0.00 -0.20 -0.04 0.97 0.17 2ayiE1 VAL 388 HG23 -0.35 -0.00 -0.31 -0.04 0.95 0.24 2ayiE1 ASP 389 H -0.13 0.49 0.31 -0.55 8.40 8.53 2ayiE1 ASP 389 HA -0.01 0.04 0.94 -0.75 4.63 4.85 2ayiE1 ASP 389 HB2 0.11 0.03 -0.01 -0.04 2.71 2.79 2ayiE1 ASP 389 HB3 0.08 0.01 -0.10 -0.04 2.70 2.64 2ayiE1 GLY 390 H 0.12 0.51 0.20 -0.55 8.43 8.72 2ayiE1 GLY 390 HA2 -0.10 0.15 1.09 -0.51 4.01 4.63 2ayiE1 GLY 390 HA3 -0.23 0.04 0.33 -0.51 4.01 3.64 2ayiE1 LEU 391 H 0.18 0.75 0.32 -0.55 8.37 9.07 2ayiE1 LEU 391 HA 0.24 0.26 0.93 -0.75 4.35 5.03 2ayiE1 LEU 391 HB2 0.14 -0.02 -0.09 -0.04 1.64 1.63 2ayiE1 LEU 391 HB3 0.13 0.02 -0.07 -0.04 1.64 1.68 2ayiE1 LEU 391 HG 0.08 0.01 -0.24 -0.04 1.64 1.45 2ayiE1 LEU 391 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.71 2ayiE1 LEU 391 HD23 0.04 -0.00 -0.31 -0.04 0.89 0.58 2ayiE1 TYR 392 H 0.36 0.37 0.17 -0.55 8.29 8.64 2ayiE1 TYR 392 HA 0.01 0.22 0.70 -0.75 4.56 4.74 2ayiE1 TYR 392 HB2 -0.03 -0.15 0.13 -0.04 3.06 2.97 2ayiE1 TYR 392 HB3 -0.06 -0.06 0.19 -0.04 2.98 3.01 2ayiE1 TYR 392 HD2 -0.09 0.19 0.07 -0.04 7.15 7.28 2ayiE1 TYR 392 HE2 -0.16 0.02 -0.05 -0.04 6.85 6.62 2ayiE1 GLU 393 H 0.09 0.24 0.16 -0.55 8.60 8.54 2ayiE1 GLU 393 HA -0.11 0.15 0.34 -0.75 4.29 3.92 2ayiE1 GLU 393 HB2 -0.21 0.08 0.14 -0.04 2.09 2.06 2ayiE1 GLU 393 HB3 -0.08 -0.03 0.08 -0.04 1.99 1.92 2ayiE1 GLU 393 HG2 -0.16 -0.02 0.04 -0.04 2.34 2.16 2ayiE1 GLU 393 HG3 -0.56 0.03 0.10 -0.04 2.34 1.87 2ayiE1 ASP 394 H 0.06 -0.02 -0.30 -0.55 8.40 7.59 2ayiE1 ASP 394 HA -0.00 0.22 0.70 -0.75 4.63 4.79 2ayiE1 ASP 394 HB2 -0.02 0.03 0.09 -0.04 2.71 2.76 2ayiE1 ASP 394 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 2ayiE1 GLY 395 H 0.09 0.22 -0.26 -0.55 8.43 7.94 2ayiE1 GLY 395 HA2 0.06 0.07 0.22 -0.51 4.01 3.85 2ayiE1 GLY 395 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 2ayiE1 THR 396 H 0.02 -0.00 -0.16 -0.55 8.28 7.58 2ayiE1 THR 396 HA 0.01 0.06 0.38 -0.75 4.39 4.07 2ayiE1 THR 396 HB -0.23 -0.06 0.08 -0.04 4.32 4.07 2ayiE1 THR 396 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.98 2ayiE1 ARG 397 H 0.06 0.13 0.21 -0.55 8.46 8.31 2ayiE1 ARG 397 HA 0.23 0.36 1.20 -0.75 4.34 5.38 2ayiE1 ARG 397 HB2 0.10 -0.06 -0.15 -0.04 1.90 1.74 2ayiE1 ARG 397 HB3 0.08 0.08 -0.15 -0.04 1.80 1.76 2ayiE1 ARG 397 HG2 0.04 0.00 0.11 -0.04 1.67 1.78 2ayiE1 ARG 397 HG3 0.06 -0.02 0.07 -0.04 1.67 1.73 2ayiE1 ARG 397 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2ayiE1 ARG 397 HD3 0.05 -0.03 -0.10 -0.04 3.22 3.10 2ayiE1 THR 398 H 0.30 0.62 0.30 -0.55 8.28 8.95 2ayiE1 THR 398 HA 0.15 0.16 0.80 -0.75 4.39 4.75 2ayiE1 THR 398 HB 0.31 0.06 -0.06 -0.04 4.32 4.59 2ayiE1 THR 398 HG23 0.19 -0.00 -0.02 -0.04 1.22 1.35 2ayiE1 PRO 399 HA 0.05 -0.02 0.57 -0.51 4.44 4.53 2ayiE1 PRO 399 HB2 0.04 0.02 -0.06 -0.04 2.28 2.25 2ayiE1 PRO 399 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2ayiE1 PRO 399 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 2ayiE1 PRO 399 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 2ayiE1 PRO 399 HD2 0.10 0.08 0.25 -0.04 3.68 4.07 2ayiE1 PRO 399 HD3 0.07 0.16 0.20 -0.04 3.65 4.05 2ayiE1 LEU 400 H -0.00 0.46 0.51 -0.55 8.37 8.79 2ayiE1 LEU 400 HA 0.17 0.22 0.92 -0.75 4.35 4.90 2ayiE1 LEU 400 HB2 -0.12 0.03 -0.07 -0.04 1.64 1.44 2ayiE1 LEU 400 HB3 -0.01 -0.06 -0.07 -0.04 1.64 1.46 2ayiE1 LEU 400 HG 0.00 0.11 -0.21 -0.04 1.64 1.50 2ayiE1 LEU 400 HD13 -0.56 -0.01 -0.20 -0.04 0.93 0.12 2ayiE1 LEU 400 HD23 0.22 0.03 -0.04 -0.04 0.89 1.06 2ayiE1 MET 401 H -0.10 0.67 0.45 -0.55 8.47 8.95 2ayiE1 MET 401 HA -0.09 0.26 0.99 -0.75 4.52 4.93 2ayiE1 MET 401 HB2 -0.28 -0.10 0.02 -0.04 2.15 1.75 2ayiE1 MET 401 HB3 -0.26 0.02 -0.15 -0.04 2.03 1.60 2ayiE1 MET 401 HG2 -0.74 0.04 -0.37 -0.04 2.63 1.52 2ayiE1 MET 401 HG3 -0.69 0.01 -0.42 -0.04 2.56 1.42 2ayiE1 MET 401 HE3 -0.31 0.02 -0.17 -0.04 2.10 1.61 2ayiE1 ARG 402 H -0.08 0.88 0.25 -0.55 8.46 8.96 2ayiE1 ARG 402 HA -0.05 0.05 0.84 -0.75 4.34 4.43 2ayiE1 ARG 402 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.88 2ayiE1 ARG 402 HB3 -0.02 0.01 -0.04 -0.04 1.80 1.71 2ayiE1 ARG 402 HG2 -0.01 -0.02 -0.44 -0.04 1.67 1.16 2ayiE1 ARG 402 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 2ayiE1 ARG 402 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2ayiE1 ARG 402 HD3 -0.03 -0.07 0.24 -0.04 3.22 3.33 2ayiE1 ARG 403 H -0.04 0.15 -0.02 -0.55 8.46 8.00 2ayiE1 ARG 403 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 2ayiE1 ARG 403 HB2 -0.02 -0.02 -0.18 -0.04 1.90 1.64 2ayiE1 ARG 403 HB3 -0.02 0.09 0.33 -0.04 1.80 2.16 2ayiE1 ARG 403 HG2 -0.02 0.03 0.16 -0.04 1.67 1.79 2ayiE1 ARG 403 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 2ayiE1 ARG 403 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2ayiE1 ARG 403 HD3 -0.01 0.04 0.08 -0.04 3.22 3.28 2ayiE1 GLY 404 H -0.09 0.17 -0.60 -0.55 8.43 7.36 2ayiE1 GLY 404 HA2 -0.13 0.00 0.36 -0.51 4.01 3.74 2ayiE1 GLY 404 HA3 -0.08 0.13 0.63 -0.51 4.01 4.18 2ayiE1 ARG 405 H -0.07 0.80 -0.22 -0.55 8.46 8.42 2ayiE1 ARG 405 HA -0.10 0.07 0.91 -0.75 4.34 4.47 2ayiE1 ARG 405 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 2ayiE1 ARG 405 HB3 0.03 -0.01 0.12 -0.04 1.80 1.91 2ayiE1 ARG 405 HG2 -0.02 -0.07 -0.17 -0.04 1.67 1.36 2ayiE1 ARG 405 HG3 -0.02 0.16 -0.02 -0.04 1.67 1.74 2ayiE1 ARG 405 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2ayiE1 ARG 405 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2ayiE1 TRP 406 H 0.17 0.11 0.21 -0.55 7.97 7.91 2ayiE1 TRP 406 HA -0.05 0.18 0.67 -0.75 4.62 4.66 2ayiE1 TRP 406 HB2 -0.05 0.00 0.15 -0.04 3.23 3.28 2ayiE1 TRP 406 HB3 -0.08 -0.06 0.05 -0.04 3.23 3.10 2ayiE1 TRP 406 HD1 -0.04 -0.01 0.10 -0.04 7.22 7.23 2ayiE1 TRP 406 HE1 -0.03 0.09 0.06 -0.04 10.20 10.28 2ayiE1 TRP 406 HE3 -0.09 0.06 0.15 -0.04 7.59 7.67 2ayiE1 TRP 406 HZ2 -0.05 0.11 -0.01 -0.04 7.44 7.45 2ayiE1 TRP 406 HZ3 -0.14 0.00 -0.02 -0.04 7.13 6.93 2ayiE1 TRP 406 HH2 -0.19 -0.00 -0.04 -0.04 7.19 6.91 2ayiE1 VAL 407 H 0.25 0.51 0.29 -0.55 8.24 8.74 2ayiE1 VAL 407 HA 0.07 0.20 0.88 -0.75 4.13 4.53 2ayiE1 VAL 407 HB 0.07 0.09 -0.22 -0.04 2.12 2.03 2ayiE1 VAL 407 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 2ayiE1 VAL 407 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 2ayiE1 VAL 408 H 0.20 0.04 0.11 -0.55 8.24 8.04 2ayiE1 VAL 408 HA -0.23 0.04 0.21 -0.75 4.13 3.39 2ayiE1 VAL 408 HB -0.13 0.25 0.09 -0.04 2.12 2.29 2ayiE1 VAL 408 HG13 -0.40 -0.01 0.04 -0.04 0.97 0.56 2ayiE1 VAL 408 HG23 -0.22 -0.01 -0.16 -0.04 0.95 0.53