============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 8 0.900 37.787 80.198 27.434 -99.200 -91.000 PHE 9 1.000 34.549 71.989 27.168 -99.200 -91.000 PHE 11 1.000 27.318 72.853 24.691 -99.200 -91.000 TRP 14 1.040 23.203 75.745 15.094 -99.200 -91.000 TRP6 14 1.020 24.650 77.488 15.733 -99.200 -91.000 TRP 18 1.040 17.743 69.522 14.202 -99.200 -91.000 TRP6 18 1.020 17.844 67.177 14.438 -99.200 -91.000 PHE 24 1.000 13.920 60.556 2.987 -99.200 -91.000 HIS 39 0.900 18.075 81.473 33.152 -99.200 -91.000 TYR 47 0.840 33.926 81.732 28.030 -99.200 -91.000 PHE 51 1.000 22.677 85.562 18.676 -99.200 -91.000 HIS 52 0.900 22.925 79.969 12.289 -99.200 -91.000 PHE 59 1.000 13.597 86.713 6.153 -99.200 -91.000 PHE 73 1.000 20.496 85.300 23.833 -99.200 -91.000 PHE 92 1.000 21.786 78.315 7.227 -99.200 -91.000 HIS 94 0.900 12.534 84.018 2.737 -99.200 -91.000 PHE 97 1.000 19.109 84.570 2.170 -99.200 -91.000 PHE 102 1.000 28.494 87.438 1.541 -99.200 -91.000 PHE 112 1.000 17.011 90.121 2.456 -99.200 -91.000 HIS 119 0.900 20.972 96.532 8.271 -99.200 -91.000 PHE 132 1.000 29.262 88.210 11.119 -99.200 -91.000 TRP 135 1.040 28.092 76.202 6.158 -99.200 -91.000 TRP6 135 1.020 25.822 75.628 6.176 -99.200 -91.000 TYR 143 0.840 21.249 70.109 -11.911 -99.200 -91.000 TYR 166 0.840 29.501 98.171 8.614 -99.200 -91.000 TYR 172 0.840 31.170 97.436 14.733 -99.200 -91.000 PHE 190 1.000 30.369 77.982 -6.149 -99.200 -91.000 HIS 196 0.900 39.376 73.191 -2.277 -99.200 -91.000 PHE 200 1.000 37.178 83.620 -0.893 -99.200 -91.000 HIS 206 0.900 39.833 95.421 3.454 -99.200 -91.000 HIS 218 0.900 30.888 71.592 8.009 -99.200 -91.000 PHE 226 1.000 38.542 68.898 12.766 -99.200 -91.000 HIS 228 0.900 47.537 64.437 8.501 -99.200 -91.000 TRP 235 1.040 53.377 75.744 8.826 -99.200 -91.000 TRP6 235 1.020 53.088 76.189 6.506 -99.200 -91.000 PHE 240 1.000 41.436 84.633 12.310 -99.200 -91.000 HIS 241 0.900 34.154 79.530 16.892 -99.200 -91.000 TYR 252 0.840 22.924 61.314 7.647 -99.200 -91.000 PHE 258 1.000 35.773 66.216 20.028 -99.200 -91.000 HIS 260 0.900 28.560 60.034 21.711 -99.200 -91.000 PHE 267 1.000 44.791 60.151 22.409 -99.200 -91.000 PHE 268 1.000 46.884 60.530 17.753 -99.200 -91.000 PHE 277 1.000 51.310 72.312 15.234 -99.200 -91.000 TYR 284 0.840 41.139 77.320 18.813 -99.200 -91.000 HIS 289 0.900 30.090 76.725 18.318 -99.200 -91.000 PHE 290 1.000 31.803 70.570 22.737 -99.200 -91.000 TYR 292 0.840 25.094 68.413 20.474 -99.200 -91.000 TYR 300 0.840 13.484 69.978 24.572 -99.200 -91.000 TRP 304 1.040 18.113 69.999 28.727 -99.200 -91.000 TRP6 304 1.020 18.926 71.885 27.653 -99.200 -91.000 TYR 314 0.840 38.164 69.510 24.433 -99.200 -91.000 PHE 324 1.000 50.196 59.744 23.033 -99.200 -91.000 PHE 340 1.000 60.586 64.733 20.546 -99.200 -91.000 PHE 363 1.000 72.438 62.872 -6.139 -99.200 -91.000 PHE 366 1.000 71.778 58.905 1.730 -99.200 -91.000 PHE 376 1.000 61.738 56.374 9.250 -99.200 -91.000 PHE 378 1.000 56.710 56.497 11.300 -99.200 -91.000 HIS 388 0.900 49.493 56.600 27.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5xiaA1 VAL 2 HA 0.07 -0.09 0.19 -0.75 4.13 3.55 5xiaA1 VAL 2 HB 0.10 -0.01 -0.08 -0.04 2.12 2.09 5xiaA1 VAL 2 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 5xiaA1 VAL 2 HG23 0.06 -0.00 0.03 -0.04 0.95 1.00 5xiaA1 GLN 3 H 0.08 0.14 0.05 -0.55 8.47 8.20 5xiaA1 GLN 3 HA 0.08 0.23 0.91 -0.75 4.36 4.83 5xiaA1 PRO 4 HA 0.25 -0.03 0.58 -0.51 4.44 4.73 5xiaA1 PRO 4 HB2 0.37 0.10 0.02 -0.04 2.28 2.73 5xiaA1 PRO 4 HB3 0.35 -0.06 0.07 -0.04 2.02 2.34 5xiaA1 PRO 4 HG2 0.13 0.17 0.28 -0.04 2.03 2.58 5xiaA1 PRO 4 HG3 0.12 -0.01 0.11 -0.04 2.03 2.21 5xiaA1 PRO 4 HD2 0.09 0.12 0.29 -0.04 3.68 4.14 5xiaA1 PRO 4 HD3 0.10 0.09 0.08 -0.04 3.65 3.89 5xiaA1 THR 5 H 0.12 0.16 0.32 -0.55 8.28 8.33 5xiaA1 THR 5 HA 0.09 0.25 0.80 -0.75 4.39 4.76 5xiaA1 THR 5 HB 0.06 0.04 0.13 -0.04 4.32 4.50 5xiaA1 THR 5 HG23 0.06 0.06 -0.09 -0.04 1.22 1.20 5xiaA1 PRO 6 HA 0.19 0.07 0.29 -0.51 4.44 4.48 5xiaA1 PRO 6 HB2 0.12 -0.04 0.10 -0.04 2.28 2.42 5xiaA1 PRO 6 HB3 0.20 0.10 0.16 -0.04 2.02 2.44 5xiaA1 PRO 6 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 5xiaA1 PRO 6 HG3 0.10 0.25 -0.01 -0.04 2.03 2.34 5xiaA1 PRO 6 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 5xiaA1 PRO 6 HD3 0.08 0.21 0.22 -0.04 3.65 4.11 5xiaA1 ALA 7 H 0.05 0.07 -0.36 -0.55 8.40 7.62 5xiaA1 ALA 7 HA 0.05 0.10 0.48 -0.75 4.34 4.22 5xiaA1 ALA 7 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 5xiaA1 ASP 8 H -0.06 0.59 -0.00 -0.55 8.40 8.38 5xiaA1 ASP 8 HA -0.31 0.09 0.50 -0.75 4.63 4.15 5xiaA1 ASP 8 HB2 -0.22 0.13 0.16 -0.04 2.71 2.75 5xiaA1 ASP 8 HB3 -1.11 -0.05 0.05 -0.04 2.70 1.55 5xiaA1 HIS 9 H -0.09 0.28 -0.26 -0.55 8.41 7.80 5xiaA1 HIS 9 HA -0.45 0.10 0.26 -0.75 4.63 3.79 5xiaA1 HIS 9 HB2 -0.40 0.28 -0.22 -0.04 3.26 2.90 5xiaA1 HIS 9 HB3 -0.32 -0.20 0.16 -0.04 3.20 2.79 5xiaA1 HIS 9 HD2 -0.48 0.01 -0.12 -0.04 6.97 6.34 5xiaA1 HIS 9 HE1 -0.27 -0.04 -0.01 -0.04 7.75 7.39 5xiaA1 PHE 10 H 0.00 0.11 -0.09 -0.55 8.34 7.81 5xiaA1 PHE 10 HA -0.09 0.34 0.66 -0.75 4.62 4.79 5xiaA1 PHE 10 HB2 0.20 0.01 0.10 -0.04 3.15 3.42 5xiaA1 PHE 10 HB3 0.28 -0.00 0.03 -0.04 3.06 3.32 5xiaA1 PHE 10 HD2 -0.09 0.09 -0.00 -0.04 7.28 7.24 5xiaA1 PHE 10 HE2 -0.52 -0.03 -0.03 -0.04 7.38 6.77 5xiaA1 PHE 10 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 5xiaA1 THR 11 H 0.09 0.52 0.33 -0.55 8.28 8.67 5xiaA1 THR 11 HA 0.32 0.30 0.69 -0.75 4.39 4.94 5xiaA1 THR 11 HB 0.26 -0.03 -0.15 -0.04 4.32 4.36 5xiaA1 THR 11 HG23 0.28 0.05 -0.28 -0.04 1.22 1.23 5xiaA1 PHE 12 H 0.38 0.50 0.26 -0.55 8.34 8.93 5xiaA1 PHE 12 HA -0.04 0.14 0.85 -0.75 4.62 4.82 5xiaA1 PHE 12 HB2 0.11 0.03 0.07 -0.04 3.15 3.32 5xiaA1 PHE 12 HB3 0.02 -0.02 0.07 -0.04 3.06 3.09 5xiaA1 PHE 12 HD2 0.18 -0.02 -0.10 -0.04 7.28 7.29 5xiaA1 PHE 12 HE2 -0.07 -0.00 -0.04 -0.04 7.38 7.23 5xiaA1 PHE 12 HZ -0.25 0.19 0.04 -0.04 7.32 7.25 5xiaA1 GLY 13 H -0.33 0.27 0.21 -0.55 8.43 8.04 5xiaA1 GLY 13 HA2 -0.05 0.16 0.69 -0.51 4.01 4.29 5xiaA1 GLY 13 HA3 -1.58 -0.02 0.25 -0.51 4.01 2.15 5xiaA1 LEU 14 H 0.25 0.72 0.40 -0.55 8.37 9.19 5xiaA1 LEU 14 HA 0.16 0.09 0.45 -0.75 4.35 4.29 5xiaA1 LEU 14 HB2 0.32 0.15 0.17 -0.04 1.64 2.24 5xiaA1 LEU 14 HB3 0.43 -0.14 0.23 -0.04 1.64 2.12 5xiaA1 LEU 14 HG 0.23 0.01 -0.09 -0.04 1.64 1.75 5xiaA1 LEU 14 HD13 0.21 0.00 0.02 -0.04 0.93 1.12 5xiaA1 LEU 14 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 5xiaA1 TRP 15 H 0.59 0.05 -0.15 -0.55 7.97 7.91 5xiaA1 TRP 15 HA 0.18 0.12 0.29 -0.75 4.62 4.46 5xiaA1 TRP 15 HB2 0.21 0.05 0.01 -0.04 3.23 3.46 5xiaA1 TRP 15 HB3 0.28 -0.10 0.02 -0.04 3.23 3.40 5xiaA1 TRP 15 HD1 0.06 0.06 -0.26 -0.04 7.22 7.04 5xiaA1 TRP 15 HE1 0.01 0.03 -0.16 -0.04 10.20 10.04 5xiaA1 TRP 15 HE3 0.28 -0.09 0.02 -0.04 7.59 7.76 5xiaA1 TRP 15 HZ2 0.15 0.05 -0.14 -0.04 7.44 7.46 5xiaA1 TRP 15 HZ3 0.04 -0.01 -0.40 -0.04 7.13 6.72 5xiaA1 TRP 15 HH2 0.06 0.08 -0.22 -0.04 7.19 7.07 5xiaA1 THR 16 H -0.54 0.32 -0.54 -0.55 8.28 6.97 5xiaA1 THR 16 HA -0.31 0.28 0.72 -0.75 4.39 4.33 5xiaA1 THR 16 HB -0.27 0.01 0.16 -0.04 4.32 4.18 5xiaA1 THR 16 HG23 -0.83 0.02 0.15 -0.04 1.22 0.52 5xiaA1 VAL 17 H -0.06 0.19 0.08 -0.55 8.24 7.90 5xiaA1 VAL 17 HA -0.21 0.08 0.35 -0.75 4.13 3.59 5xiaA1 VAL 17 HB -0.40 -0.02 0.01 -0.04 2.12 1.67 5xiaA1 VAL 17 HG13 -0.07 0.01 -0.00 -0.04 0.97 0.87 5xiaA1 VAL 17 HG23 0.11 0.03 -0.01 -0.04 0.95 1.03 5xiaA1 GLY 18 H 0.06 0.35 -0.29 -0.55 8.43 8.00 5xiaA1 GLY 18 HA2 0.11 0.03 0.52 -0.51 4.01 4.16 5xiaA1 GLY 18 HA3 0.15 0.04 0.30 -0.51 4.01 3.99 5xiaA1 TRP 19 H 0.17 0.56 -0.51 -0.55 7.97 7.64 5xiaA1 TRP 19 HA 0.05 -0.09 0.50 -0.75 4.62 4.33 5xiaA1 TRP 19 HB2 0.02 0.20 0.22 -0.04 3.23 3.63 5xiaA1 TRP 19 HB3 -0.11 0.10 0.19 -0.04 3.23 3.37 5xiaA1 TRP 19 HD1 0.07 -0.01 0.05 -0.04 7.22 7.29 5xiaA1 TRP 19 HE1 0.03 0.21 -0.00 -0.04 10.20 10.40 5xiaA1 TRP 19 HE3 -0.12 0.14 -0.13 -0.04 7.59 7.44 5xiaA1 TRP 19 HZ2 0.01 0.19 -0.35 -0.04 7.44 7.25 5xiaA1 TRP 19 HZ3 -0.05 -0.00 -0.15 -0.04 7.13 6.90 5xiaA1 TRP 19 HH2 -0.00 -0.07 -0.08 -0.04 7.19 6.99 5xiaA1 THR 20 H -0.37 0.07 0.25 -0.55 8.28 7.67 5xiaA1 THR 20 HA -0.38 0.13 0.39 -0.75 4.39 3.77 5xiaA1 THR 20 HB -0.13 0.03 0.20 -0.04 4.32 4.38 5xiaA1 THR 20 HG23 -0.16 -0.05 0.03 -0.04 1.22 1.00 5xiaA1 GLY 21 H -3.00 0.13 -0.18 -0.55 8.43 4.83 5xiaA1 GLY 21 HA2 -1.80 0.08 0.26 -0.51 4.01 2.03 5xiaA1 GLY 21 HA3 -0.70 0.09 1.13 -0.51 4.01 4.02 5xiaA1 ALA 22 H -0.37 -0.00 -0.17 -0.55 8.40 7.31 5xiaA1 ALA 22 HA -0.02 0.25 0.25 -0.75 4.34 4.06 5xiaA1 ALA 22 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 5xiaA1 ASP 23 H 0.08 0.48 0.28 -0.55 8.40 8.69 5xiaA1 ASP 23 HA 0.19 0.13 0.58 -0.75 4.63 4.77 5xiaA1 ASP 23 HB2 0.15 0.01 0.12 -0.04 2.71 2.94 5xiaA1 ASP 23 HB3 0.35 0.12 -0.21 -0.04 2.70 2.91 5xiaA1 PRO 24 HA -0.15 0.11 0.41 -0.51 4.44 4.30 5xiaA1 PRO 24 HB2 -0.36 0.03 -0.05 -0.04 2.28 1.86 5xiaA1 PRO 24 HB3 -0.25 0.04 0.10 -0.04 2.02 1.86 5xiaA1 PRO 24 HG2 -0.02 0.04 0.05 -0.04 2.03 2.05 5xiaA1 PRO 24 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 5xiaA1 PRO 24 HD2 0.04 0.10 0.16 -0.04 3.68 3.93 5xiaA1 PRO 24 HD3 0.04 0.15 0.19 -0.04 3.65 3.99 5xiaA1 PHE 25 H 0.12 0.08 -0.24 -0.55 8.34 7.74 5xiaA1 PHE 25 HA -0.01 0.21 0.84 -0.75 4.62 4.90 5xiaA1 PHE 25 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 5xiaA1 PHE 25 HB3 -0.02 0.01 0.18 -0.04 3.06 3.19 5xiaA1 PHE 25 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.16 5xiaA1 PHE 25 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 5xiaA1 PHE 25 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 5xiaA1 GLY 26 H 0.03 0.37 -0.10 -0.55 8.43 8.19 5xiaA1 GLY 26 HA2 0.03 0.07 0.52 -0.51 4.01 4.12 5xiaA1 GLY 26 HA3 0.04 0.09 0.28 -0.51 4.01 3.91 5xiaA1 VAL 27 H -0.01 0.13 0.11 -0.55 8.24 7.93 5xiaA1 VAL 27 HA -0.03 0.06 0.64 -0.75 4.13 4.05 5xiaA1 VAL 27 HB -0.03 -0.00 0.10 -0.04 2.12 2.14 5xiaA1 VAL 27 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 5xiaA1 VAL 27 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.87 5xiaA1 ALA 28 H -0.07 0.03 0.11 -0.55 8.40 7.93 5xiaA1 ALA 28 HA -0.23 -0.09 0.13 -0.75 4.34 3.39 5xiaA1 ALA 28 HB3 -0.12 0.04 0.08 -0.04 1.41 1.37 5xiaA1 THR 29 H -0.27 0.30 0.37 -0.55 8.28 8.14 5xiaA1 THR 29 HA -0.09 0.10 0.76 -0.75 4.39 4.41 5xiaA1 THR 29 HB -0.09 -0.05 0.13 -0.04 4.32 4.27 5xiaA1 THR 29 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.05 5xiaA1 ARG 30 H -0.19 0.32 0.19 -0.55 8.46 8.23 5xiaA1 ARG 30 HA -0.06 0.12 1.00 -0.75 4.34 4.64 5xiaA1 ARG 30 HB2 -0.31 0.06 0.04 -0.04 1.90 1.65 5xiaA1 ARG 30 HB3 -0.20 0.08 0.01 -0.04 1.80 1.64 5xiaA1 ARG 30 HG2 -0.30 -0.17 0.06 -0.04 1.67 1.22 5xiaA1 ARG 30 HG3 -0.27 0.06 -0.26 -0.04 1.67 1.16 5xiaA1 ARG 30 HD2 -1.25 -0.10 -0.09 -0.04 3.22 1.73 5xiaA1 ARG 30 HD3 -0.48 0.08 -0.13 -0.04 3.22 2.65 5xiaA1 ALA 31 H 0.18 0.04 0.13 -0.55 8.40 8.20 5xiaA1 ALA 31 HA 0.03 0.07 0.51 -0.75 4.34 4.20 5xiaA1 ALA 31 HB3 0.07 -0.00 0.10 -0.04 1.41 1.53 5xiaA1 ASN 32 H 0.04 0.05 0.13 -0.55 8.53 8.21 5xiaA1 ASN 32 HA 0.08 0.14 0.54 -0.75 4.76 4.76 5xiaA1 ASN 32 HB2 0.04 -0.06 0.14 -0.04 2.88 2.96 5xiaA1 ASN 32 HB3 0.06 0.07 -0.05 -0.04 2.79 2.83 5xiaA1 ASN 32 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 5xiaA1 ASN 32 HD22 0.07 0.06 0.11 -0.04 7.74 7.94 5xiaA1 LEU 33 H 0.13 0.20 0.17 -0.55 8.37 8.33 5xiaA1 LEU 33 HA 0.08 0.08 0.70 -0.75 4.35 4.45 5xiaA1 LEU 33 HB2 0.26 0.12 0.03 -0.04 1.64 2.01 5xiaA1 LEU 33 HB3 0.17 -0.02 0.13 -0.04 1.64 1.88 5xiaA1 LEU 33 HG 0.20 0.00 -0.36 -0.04 1.64 1.45 5xiaA1 LEU 33 HD13 0.27 -0.03 -0.04 -0.04 0.93 1.08 5xiaA1 LEU 33 HD23 0.25 0.03 -0.21 -0.04 0.89 0.92 5xiaA1 ASP 34 H 0.05 0.13 0.15 -0.55 8.40 8.18 5xiaA1 ASP 34 HA 0.07 0.15 0.49 -0.75 4.63 4.59 5xiaA1 ASP 34 HB2 0.03 0.10 0.14 -0.04 2.71 2.93 5xiaA1 ASP 34 HB3 0.05 -0.16 0.12 -0.04 2.70 2.68 5xiaA1 PRO 35 HA 0.19 0.07 0.34 -0.51 4.44 4.52 5xiaA1 PRO 35 HB2 0.24 0.04 0.02 -0.04 2.28 2.54 5xiaA1 PRO 35 HB3 0.15 0.04 0.07 -0.04 2.02 2.24 5xiaA1 PRO 35 HG2 0.04 0.08 0.13 -0.04 2.03 2.23 5xiaA1 PRO 35 HG3 0.06 0.15 0.13 -0.04 2.03 2.33 5xiaA1 PRO 35 HD2 0.08 0.03 0.23 -0.04 3.68 3.98 5xiaA1 PRO 35 HD3 0.08 0.24 0.33 -0.04 3.65 4.26 5xiaA1 VAL 36 H 0.12 0.13 -0.13 -0.55 8.24 7.81 5xiaA1 VAL 36 HA 0.09 0.12 0.46 -0.75 4.13 4.05 5xiaA1 VAL 36 HB 0.07 -0.06 0.05 -0.04 2.12 2.15 5xiaA1 VAL 36 HG13 0.12 0.02 -0.08 -0.04 0.97 0.99 5xiaA1 VAL 36 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 5xiaA1 GLU 37 H 0.08 0.10 -0.24 -0.55 8.60 7.99 5xiaA1 GLU 37 HA 0.05 0.08 0.49 -0.75 4.29 4.15 5xiaA1 GLU 37 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 5xiaA1 GLU 37 HB3 0.08 0.13 0.11 -0.04 1.99 2.28 5xiaA1 GLU 37 HG2 -0.05 0.00 -0.09 -0.04 2.34 2.17 5xiaA1 GLU 37 HG3 -0.07 0.01 0.07 -0.04 2.34 2.31 5xiaA1 ALA 38 H 0.15 0.36 -0.19 -0.55 8.40 8.18 5xiaA1 ALA 38 HA 0.30 0.00 0.23 -0.75 4.34 4.12 5xiaA1 ALA 38 HB3 0.23 0.03 0.02 -0.04 1.41 1.65 5xiaA1 VAL 39 H 0.06 0.47 -0.15 -0.55 8.24 8.07 5xiaA1 VAL 39 HA -0.05 0.03 0.39 -0.75 4.13 3.74 5xiaA1 VAL 39 HB -0.19 0.11 0.11 -0.04 2.12 2.11 5xiaA1 VAL 39 HG13 -0.31 0.00 -0.19 -0.04 0.97 0.43 5xiaA1 VAL 39 HG23 -0.20 0.09 0.01 -0.04 0.95 0.81 5xiaA1 HIS 40 H 0.02 0.35 -0.17 -0.55 8.41 8.07 5xiaA1 HIS 40 HA -0.09 0.09 0.41 -0.75 4.63 4.28 5xiaA1 HIS 40 HB2 -0.11 -0.01 0.18 -0.04 3.26 3.28 5xiaA1 HIS 40 HB3 -0.11 -0.02 0.03 -0.04 3.20 3.06 5xiaA1 HIS 40 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.88 5xiaA1 HIS 40 HE1 -0.05 -0.07 0.01 -0.04 7.75 7.59 5xiaA1 LYS 41 H -0.14 0.73 0.04 -0.55 8.42 8.50 5xiaA1 LYS 41 HA -0.37 -0.00 0.34 -0.75 4.32 3.53 5xiaA1 LYS 41 HB2 -0.54 0.24 0.11 -0.04 1.87 1.64 5xiaA1 LYS 41 HB3 -0.92 0.01 -0.04 -0.04 1.79 0.80 5xiaA1 LYS 41 HG2 -3.86 -0.05 -0.04 -0.04 1.46 -2.53 5xiaA1 LYS 41 HG3 -1.17 0.00 0.04 -0.04 1.46 0.29 5xiaA1 LYS 41 HD2 -0.46 0.04 0.03 -0.04 1.69 1.27 5xiaA1 LYS 41 HD3 -0.66 -0.07 -0.03 -0.04 1.68 0.88 5xiaA1 LYS 41 HE2 -0.67 0.02 -0.00 -0.04 2.99 2.30 5xiaA1 LYS 41 HE3 -0.34 0.01 -0.02 -0.04 2.99 2.59 5xiaA1 LEU 42 H -0.11 0.60 -0.16 -0.55 8.37 8.16 5xiaA1 LEU 42 HA -0.11 -0.02 0.43 -0.75 4.35 3.90 5xiaA1 LEU 42 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 5xiaA1 LEU 42 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 5xiaA1 LEU 42 HG 0.12 0.04 0.03 -0.04 1.64 1.78 5xiaA1 LEU 42 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 5xiaA1 LEU 42 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.37 5xiaA1 ALA 43 H -0.08 0.43 -0.24 -0.55 8.40 7.96 5xiaA1 ALA 43 HA -0.01 0.10 0.50 -0.75 4.34 4.17 5xiaA1 ALA 43 HB3 -0.09 0.04 0.14 -0.04 1.41 1.46 5xiaA1 GLU 44 H -0.08 0.53 -0.03 -0.55 8.60 8.47 5xiaA1 GLU 44 HA -0.03 0.01 0.19 -0.75 4.29 3.70 5xiaA1 GLU 44 HB2 -0.11 0.02 -0.02 -0.04 2.09 1.95 5xiaA1 GLU 44 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.93 5xiaA1 GLU 44 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.21 5xiaA1 GLU 44 HG3 -0.10 0.17 0.00 -0.04 2.34 2.38 5xiaA1 LEU 45 H -0.07 0.28 -0.28 -0.55 8.37 7.75 5xiaA1 LEU 45 HA -0.00 0.04 0.63 -0.75 4.35 4.27 5xiaA1 LEU 45 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 5xiaA1 LEU 45 HB3 0.01 -0.07 0.07 -0.04 1.64 1.60 5xiaA1 LEU 45 HG -0.12 0.33 0.10 -0.04 1.64 1.91 5xiaA1 LEU 45 HD13 0.12 -0.06 -0.03 -0.04 0.93 0.92 5xiaA1 LEU 45 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 5xiaA1 GLY 46 H 0.04 0.34 -0.16 -0.55 8.43 8.10 5xiaA1 GLY 46 HA2 0.08 0.08 0.21 -0.51 4.01 3.86 5xiaA1 GLY 46 HA3 0.13 0.10 0.66 -0.51 4.01 4.39 5xiaA1 ALA 47 H 0.10 0.52 0.18 -0.55 8.40 8.65 5xiaA1 ALA 47 HA 0.35 0.01 0.41 -0.75 4.34 4.36 5xiaA1 ALA 47 HB3 0.22 -0.03 -0.04 -0.04 1.41 1.52 5xiaA1 TYR 48 H 0.33 0.61 0.39 -0.55 8.29 9.07 5xiaA1 TYR 48 HA 0.01 0.16 0.85 -0.75 4.56 4.83 5xiaA1 TYR 48 HB2 -0.02 0.04 0.20 -0.04 3.06 3.24 5xiaA1 TYR 48 HB3 0.01 0.00 -0.03 -0.04 2.98 2.93 5xiaA1 TYR 48 HD2 -0.12 -0.01 -0.05 -0.04 7.15 6.93 5xiaA1 TYR 48 HE2 -0.18 -0.03 -0.02 -0.04 6.85 6.57 5xiaA1 GLY 49 H 0.22 0.24 0.33 -0.55 8.43 8.68 5xiaA1 GLY 49 HA2 -0.10 0.18 0.83 -0.51 4.01 4.40 5xiaA1 GLY 49 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 5xiaA1 ILE 50 H 0.08 0.85 0.46 -0.55 8.25 9.09 5xiaA1 ILE 50 HA 0.24 0.22 1.01 -0.75 4.18 4.90 5xiaA1 ILE 50 HB 0.14 0.01 -0.12 -0.04 1.89 1.88 5xiaA1 ILE 50 HG12 0.35 0.01 0.07 -0.04 1.49 1.87 5xiaA1 ILE 50 HG13 0.24 0.11 0.12 -0.04 1.21 1.63 5xiaA1 ILE 50 HG23 0.20 0.03 -0.09 -0.04 0.93 1.03 5xiaA1 ILE 50 HD13 0.30 -0.04 -0.10 -0.04 0.88 1.00 5xiaA1 THR 51 H 0.26 0.40 0.42 -0.55 8.28 8.81 5xiaA1 THR 51 HA 0.18 0.40 0.96 -0.75 4.39 5.18 5xiaA1 THR 51 HB 0.03 0.18 0.02 -0.04 4.32 4.50 5xiaA1 THR 51 HG23 -0.02 -0.03 -0.21 -0.04 1.22 0.92 5xiaA1 PHE 52 H -0.15 0.45 0.30 -0.55 8.34 8.40 5xiaA1 PHE 52 HA 0.62 -0.07 0.66 -0.75 4.62 5.08 5xiaA1 PHE 52 HB2 0.17 -0.06 0.13 -0.04 3.15 3.35 5xiaA1 PHE 52 HB3 0.18 0.11 -0.14 -0.04 3.06 3.17 5xiaA1 PHE 52 HD2 0.10 0.10 -0.38 -0.04 7.28 7.06 5xiaA1 PHE 52 HE2 0.07 0.05 -0.11 -0.04 7.38 7.34 5xiaA1 PHE 52 HZ 0.01 0.06 -0.09 -0.04 7.32 7.25 5xiaA1 HIS 53 H 0.49 0.11 0.17 -0.55 8.41 8.64 5xiaA1 HIS 53 HA -0.09 0.24 0.60 -0.75 4.63 4.63 5xiaA1 HIS 53 HB2 0.05 -0.09 -0.01 -0.04 3.26 3.17 5xiaA1 HIS 53 HB3 -0.06 -0.12 -0.14 -0.04 3.20 2.85 5xiaA1 HIS 53 HD2 -0.09 0.19 -0.52 -0.04 6.97 6.51 5xiaA1 HIS 53 HE1 -1.98 0.06 -0.12 -0.04 7.75 5.66 5xiaA1 ASP 54 H 0.10 0.42 0.30 -0.55 8.40 8.68 5xiaA1 ASP 54 HA 0.31 0.11 0.45 -0.75 4.63 4.74 5xiaA1 ASP 54 HB2 0.09 0.11 0.11 -0.04 2.71 2.98 5xiaA1 ASP 54 HB3 0.11 0.12 0.22 -0.04 2.70 3.12 5xiaA1 ASN 55 H 0.10 -0.03 -0.15 -0.55 8.53 7.90 5xiaA1 ASN 55 HA 0.09 0.44 0.34 -0.75 4.76 4.88 5xiaA1 ASN 55 HB2 0.05 -0.08 0.05 -0.04 2.88 2.87 5xiaA1 ASN 55 HB3 0.13 -0.04 0.08 -0.04 2.79 2.92 5xiaA1 ASN 55 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 5xiaA1 ASN 55 HD22 0.08 0.64 -0.16 -0.04 7.74 8.26 5xiaA1 ASP 56 H 0.22 0.32 -0.35 -0.55 8.40 8.05 5xiaA1 ASP 56 HA 0.18 0.06 0.34 -0.75 4.63 4.45 5xiaA1 ASP 56 HB2 0.34 0.05 0.10 -0.04 2.71 3.15 5xiaA1 ASP 56 HB3 0.30 0.05 -0.01 -0.04 2.70 3.00 5xiaA1 LEU 57 H 0.05 0.23 -0.14 -0.55 8.37 7.97 5xiaA1 LEU 57 HA -0.13 0.09 0.71 -0.75 4.35 4.27 5xiaA1 LEU 57 HB2 -0.60 -0.07 0.03 -0.04 1.64 0.96 5xiaA1 LEU 57 HB3 -0.28 0.05 0.13 -0.04 1.64 1.50 5xiaA1 LEU 57 HG -0.38 -0.01 -0.19 -0.04 1.64 1.02 5xiaA1 LEU 57 HD13 -0.72 -0.00 -0.02 -0.04 0.93 0.14 5xiaA1 LEU 57 HD23 -1.22 0.01 -0.08 -0.04 0.89 -0.45 5xiaA1 ILE 58 H -0.01 0.62 0.23 -0.55 8.25 8.54 5xiaA1 ILE 58 HA -0.01 0.19 1.01 -0.75 4.18 4.62 5xiaA1 ILE 58 HB 0.01 -0.02 0.09 -0.04 1.89 1.94 5xiaA1 ILE 58 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.39 5xiaA1 ILE 58 HG13 -0.09 -0.11 -0.19 -0.04 1.21 0.78 5xiaA1 ILE 58 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.79 5xiaA1 ILE 58 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 5xiaA1 PRO 59 HA 0.10 0.07 0.32 -0.51 4.44 4.42 5xiaA1 PRO 59 HB2 0.06 -0.16 0.01 -0.04 2.28 2.15 5xiaA1 PRO 59 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 5xiaA1 PRO 59 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 5xiaA1 PRO 59 HG3 0.05 0.13 0.03 -0.04 2.03 2.20 5xiaA1 PRO 59 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 5xiaA1 PRO 59 HD3 0.02 0.56 0.21 -0.04 3.65 4.39 5xiaA1 PHE 60 H 0.26 0.11 0.18 -0.55 8.34 8.33 5xiaA1 PHE 60 HA 0.06 0.10 0.38 -0.75 4.62 4.41 5xiaA1 PHE 60 HB2 0.09 -0.02 0.17 -0.04 3.15 3.35 5xiaA1 PHE 60 HB3 0.09 -0.05 0.11 -0.04 3.06 3.17 5xiaA1 PHE 60 HD2 0.07 -0.00 -0.10 -0.04 7.28 7.21 5xiaA1 PHE 60 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 5xiaA1 PHE 60 HZ -0.13 -0.01 -0.02 -0.04 7.32 7.12 5xiaA1 ASP 61 H 0.23 0.00 -0.09 -0.55 8.40 8.00 5xiaA1 ASP 61 HA 0.08 0.22 0.68 -0.75 4.63 4.85 5xiaA1 ASP 61 HB2 0.09 0.03 0.09 -0.04 2.71 2.88 5xiaA1 ASP 61 HB3 0.20 -0.02 0.03 -0.04 2.70 2.87 5xiaA1 ALA 62 H 0.05 0.17 -0.50 -0.55 8.40 7.57 5xiaA1 ALA 62 HA 0.03 -0.12 0.30 -0.75 4.34 3.79 5xiaA1 ALA 62 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 5xiaA1 THR 63 H 0.01 -0.02 0.18 -0.55 8.28 7.90 5xiaA1 THR 63 HA -0.00 0.27 0.64 -0.75 4.39 4.55 5xiaA1 THR 63 HB 0.00 0.01 0.20 -0.04 4.32 4.49 5xiaA1 THR 63 HG23 0.01 0.04 0.07 -0.04 1.22 1.31 5xiaA1 ALA 64 H -0.00 0.18 0.16 -0.55 8.40 8.19 5xiaA1 ALA 64 HA -0.00 0.16 0.32 -0.75 4.34 4.06 5xiaA1 ALA 64 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 5xiaA1 ALA 65 H 0.00 0.05 -0.05 -0.55 8.40 7.86 5xiaA1 ALA 65 HA 0.01 0.12 0.38 -0.75 4.34 4.10 5xiaA1 ALA 65 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 5xiaA1 GLU 66 H 0.01 -0.01 -0.22 -0.55 8.60 7.83 5xiaA1 GLU 66 HA 0.01 0.03 0.36 -0.75 4.29 3.94 5xiaA1 GLU 66 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 5xiaA1 GLU 66 HB3 0.01 0.06 0.09 -0.04 1.99 2.12 5xiaA1 GLU 66 HG2 0.01 0.07 0.05 -0.04 2.34 2.44 5xiaA1 GLU 66 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 5xiaA1 ARG 67 H 0.00 0.63 -0.18 -0.55 8.46 8.35 5xiaA1 ARG 67 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 5xiaA1 ARG 67 HB2 -0.01 0.04 0.01 -0.04 1.90 1.90 5xiaA1 ARG 67 HB3 -0.00 0.06 0.11 -0.04 1.80 1.92 5xiaA1 ARG 67 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 5xiaA1 ARG 67 HG3 0.00 -0.07 0.00 -0.04 1.67 1.57 5xiaA1 ARG 67 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 5xiaA1 ARG 67 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 5xiaA1 GLU 68 H 0.01 0.55 -0.10 -0.55 8.60 8.52 5xiaA1 GLU 68 HA 0.02 0.03 0.46 -0.75 4.29 4.05 5xiaA1 GLU 68 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 5xiaA1 GLU 68 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 5xiaA1 GLU 68 HG2 0.01 0.27 0.13 -0.04 2.34 2.71 5xiaA1 GLU 68 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 5xiaA1 LYS 69 H 0.01 0.48 -0.11 -0.55 8.42 8.25 5xiaA1 LYS 69 HA 0.02 0.04 0.49 -0.75 4.32 4.12 5xiaA1 LYS 69 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 5xiaA1 LYS 69 HB3 0.02 0.02 0.20 -0.04 1.79 1.98 5xiaA1 LYS 69 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 5xiaA1 LYS 69 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 5xiaA1 LYS 69 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 5xiaA1 LYS 69 HD3 0.02 -0.01 -0.21 -0.04 1.68 1.45 5xiaA1 LYS 69 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 5xiaA1 LYS 69 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 5xiaA1 ILE 70 H 0.01 0.55 0.07 -0.55 8.25 8.32 5xiaA1 ILE 70 HA 0.03 -0.04 0.33 -0.75 4.18 3.74 5xiaA1 ILE 70 HB -0.01 0.13 0.14 -0.04 1.89 2.10 5xiaA1 ILE 70 HG12 0.01 -0.03 0.09 -0.04 1.49 1.51 5xiaA1 ILE 70 HG13 0.01 -0.06 0.12 -0.04 1.21 1.24 5xiaA1 ILE 70 HG23 -0.07 0.04 -0.12 -0.04 0.93 0.73 5xiaA1 ILE 70 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 5xiaA1 LEU 71 H 0.01 0.63 -0.10 -0.55 8.37 8.36 5xiaA1 LEU 71 HA 0.06 -0.02 0.45 -0.75 4.35 4.09 5xiaA1 LEU 71 HB2 0.03 0.09 0.12 -0.04 1.64 1.85 5xiaA1 LEU 71 HB3 0.05 -0.00 0.04 -0.04 1.64 1.69 5xiaA1 LEU 71 HG -0.01 0.07 0.05 -0.04 1.64 1.71 5xiaA1 LEU 71 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 5xiaA1 LEU 71 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 5xiaA1 GLY 72 H 0.04 0.49 -0.25 -0.55 8.43 8.16 5xiaA1 GLY 72 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 5xiaA1 GLY 72 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 5xiaA1 ASP 73 H 0.05 0.70 0.04 -0.55 8.40 8.65 5xiaA1 ASP 73 HA 0.04 -0.00 0.42 -0.75 4.63 4.34 5xiaA1 ASP 73 HB2 0.07 0.19 0.15 -0.04 2.71 3.08 5xiaA1 ASP 73 HB3 0.07 -0.12 -0.00 -0.04 2.70 2.61 5xiaA1 PHE 74 H 0.18 0.51 -0.13 -0.55 8.34 8.35 5xiaA1 PHE 74 HA -0.02 -0.03 0.51 -0.75 4.62 4.33 5xiaA1 PHE 74 HB2 -0.06 -0.03 0.05 -0.04 3.15 3.07 5xiaA1 PHE 74 HB3 -0.07 0.08 0.11 -0.04 3.06 3.13 5xiaA1 PHE 74 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.05 5xiaA1 PHE 74 HE2 0.04 0.03 -0.08 -0.04 7.38 7.32 5xiaA1 PHE 74 HZ 0.09 0.01 -0.13 -0.04 7.32 7.25 5xiaA1 ASN 75 H 0.11 0.79 0.01 -0.55 8.53 8.90 5xiaA1 ASN 75 HA -0.03 0.05 0.36 -0.75 4.76 4.39 5xiaA1 ASN 75 HB2 0.04 0.05 0.13 -0.04 2.88 3.05 5xiaA1 ASN 75 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 5xiaA1 ASN 75 HD21 0.09 -0.05 -0.02 -0.04 7.03 7.00 5xiaA1 ASN 75 HD22 0.06 -0.04 -0.04 -0.04 7.74 7.69 5xiaA1 GLN 76 H 0.01 0.43 -0.33 -0.55 8.47 8.04 5xiaA1 GLN 76 HA -0.01 0.03 0.45 -0.75 4.36 4.07 5xiaA1 GLN 76 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 5xiaA1 GLN 76 HB3 0.01 0.13 0.21 -0.04 2.02 2.34 5xiaA1 GLN 76 HG2 0.02 -0.05 0.01 -0.04 2.40 2.33 5xiaA1 GLN 76 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.21 5xiaA1 GLN 76 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 5xiaA1 GLN 76 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 5xiaA1 ALA 77 H -0.06 0.43 -0.05 -0.55 8.40 8.17 5xiaA1 ALA 77 HA -0.10 -0.02 0.35 -0.75 4.34 3.82 5xiaA1 ALA 77 HB3 -0.19 0.03 0.16 -0.04 1.41 1.37 5xiaA1 LEU 78 H -0.28 0.47 -0.16 -0.55 8.37 7.86 5xiaA1 LEU 78 HA -0.24 -0.05 0.38 -0.75 4.35 3.68 5xiaA1 LEU 78 HB2 -0.17 0.06 0.16 -0.04 1.64 1.65 5xiaA1 LEU 78 HB3 -0.13 0.13 -0.01 -0.04 1.64 1.59 5xiaA1 LEU 78 HG -0.70 0.02 -0.03 -0.04 1.64 0.88 5xiaA1 LEU 78 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 5xiaA1 LEU 78 HD23 -0.27 0.04 -0.13 -0.04 0.89 0.50 5xiaA1 ALA 79 H -0.09 0.54 -0.18 -0.55 8.40 8.12 5xiaA1 ALA 79 HA -0.05 0.04 0.46 -0.75 4.34 4.03 5xiaA1 ALA 79 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.47 5xiaA1 ASP 80 H -0.06 0.77 0.08 -0.55 8.40 8.64 5xiaA1 ASP 80 HA -0.02 -0.01 0.43 -0.75 4.63 4.27 5xiaA1 ASP 80 HB2 -0.00 0.00 0.12 -0.04 2.71 2.79 5xiaA1 ASP 80 HB3 0.07 -0.06 0.00 -0.04 2.70 2.67 5xiaA1 THR 81 H -0.17 0.64 -0.09 -0.55 8.28 8.11 5xiaA1 THR 81 HA -0.08 0.09 0.70 -0.75 4.39 4.34 5xiaA1 THR 81 HB -0.16 -0.03 0.00 -0.04 4.32 4.09 5xiaA1 THR 81 HG23 -0.45 -0.02 -0.10 -0.04 1.22 0.61 5xiaA1 GLY 82 H -0.10 0.54 -0.05 -0.55 8.43 8.27 5xiaA1 GLY 82 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 5xiaA1 GLY 82 HA3 -0.06 0.05 0.57 -0.51 4.01 4.07 5xiaA1 LEU 83 H -0.14 -0.01 -0.04 -0.55 8.37 7.64 5xiaA1 LEU 83 HA -0.16 0.28 0.67 -0.75 4.35 4.38 5xiaA1 LEU 83 HB2 -0.15 -0.11 0.01 -0.04 1.64 1.36 5xiaA1 LEU 83 HB3 -0.10 -0.00 -0.04 -0.04 1.64 1.45 5xiaA1 LEU 83 HG -0.11 -0.01 -0.12 -0.04 1.64 1.36 5xiaA1 LEU 83 HD13 -0.03 -0.07 -0.22 -0.04 0.93 0.57 5xiaA1 LEU 83 HD23 -0.04 -0.01 -0.40 -0.04 0.89 0.40 5xiaA1 LYS 84 H -0.31 0.45 0.39 -0.55 8.42 8.40 5xiaA1 LYS 84 HA -0.11 0.14 0.68 -0.75 4.32 4.28 5xiaA1 LYS 84 HB2 -0.63 0.03 0.13 -0.04 1.87 1.36 5xiaA1 LYS 84 HB3 -0.20 -0.02 0.05 -0.04 1.79 1.58 5xiaA1 LYS 84 HG2 -0.13 0.00 -0.00 -0.04 1.46 1.29 5xiaA1 LYS 84 HG3 -0.23 0.12 -0.08 -0.04 1.46 1.22 5xiaA1 LYS 84 HD2 -0.60 0.07 0.07 -0.04 1.69 1.19 5xiaA1 LYS 84 HD3 -0.27 -0.05 0.02 -0.04 1.68 1.33 5xiaA1 LYS 84 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 5xiaA1 LYS 84 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 5xiaA1 VAL 85 H -0.01 0.32 0.07 -0.55 8.24 8.07 5xiaA1 VAL 85 HA 0.10 0.34 0.94 -0.75 4.13 4.75 5xiaA1 VAL 85 HB 0.11 0.24 0.15 -0.04 2.12 2.57 5xiaA1 VAL 85 HG13 0.17 -0.04 -0.06 -0.04 0.97 1.00 5xiaA1 VAL 85 HG23 0.28 -0.02 -0.13 -0.04 0.95 1.04 5xiaA1 PRO 86 HA 0.03 0.16 0.66 -0.51 4.44 4.78 5xiaA1 PRO 86 HB2 0.11 -0.03 -0.04 -0.04 2.28 2.28 5xiaA1 PRO 86 HB3 0.12 0.09 0.10 -0.04 2.02 2.29 5xiaA1 PRO 86 HG2 0.17 -0.03 -0.08 -0.04 2.03 2.05 5xiaA1 PRO 86 HG3 0.06 0.09 -0.10 -0.04 2.03 2.04 5xiaA1 PRO 86 HD2 0.08 0.04 0.10 -0.04 3.68 3.85 5xiaA1 PRO 86 HD3 0.02 0.29 -0.22 -0.04 3.65 3.70 5xiaA1 MET 87 H -0.02 0.25 0.00 -0.55 8.47 8.16 5xiaA1 MET 87 HA -0.13 0.41 0.78 -0.75 4.52 4.84 5xiaA1 MET 87 HB2 -0.32 0.06 -0.27 -0.04 2.15 1.58 5xiaA1 MET 87 HB3 -0.27 -0.11 -0.06 -0.04 2.03 1.54 5xiaA1 MET 87 HG2 -0.30 0.21 -0.08 -0.04 2.63 2.41 5xiaA1 MET 87 HG3 -0.77 -0.03 -0.16 -0.04 2.56 1.56 5xiaA1 MET 87 HE3 -0.18 -0.03 -0.23 -0.04 2.10 1.63 5xiaA1 VAL 88 H -0.21 0.57 0.35 -0.55 8.24 8.40 5xiaA1 VAL 88 HA -0.51 0.05 0.82 -0.75 4.13 3.74 5xiaA1 VAL 88 HB -0.12 0.05 0.07 -0.04 2.12 2.08 5xiaA1 VAL 88 HG13 -0.29 -0.02 -0.06 -0.04 0.97 0.55 5xiaA1 VAL 88 HG23 -0.49 0.00 -0.15 -0.04 0.95 0.27 5xiaA1 THR 89 H -0.41 0.49 0.45 -0.55 8.28 8.26 5xiaA1 THR 89 HA -0.70 0.27 0.78 -0.75 4.39 3.98 5xiaA1 THR 89 HB -0.38 0.00 -0.17 -0.04 4.32 3.74 5xiaA1 THR 89 HG23 -0.84 -0.02 -0.19 -0.04 1.22 0.14 5xiaA1 THR 90 H -0.20 0.31 0.26 -0.55 8.28 8.10 5xiaA1 THR 90 HA -0.01 0.03 1.05 -0.75 4.39 4.71 5xiaA1 THR 90 HB -0.09 -0.04 -0.04 -0.04 4.32 4.11 5xiaA1 THR 90 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 5xiaA1 ASN 91 H -0.07 0.16 0.14 -0.55 8.53 8.21 5xiaA1 ASN 91 HA -0.63 0.20 0.81 -0.75 4.76 4.39 5xiaA1 ASN 91 HB2 -0.43 0.01 0.05 -0.04 2.88 2.46 5xiaA1 ASN 91 HB3 -0.20 0.01 0.23 -0.04 2.79 2.79 5xiaA1 ASN 91 HD21 -0.40 0.08 -0.03 -0.04 7.03 6.64 5xiaA1 ASN 91 HD22 -0.43 0.02 -0.04 -0.04 7.74 7.25 5xiaA1 LEU 92 H -0.37 0.34 -0.02 -0.55 8.37 7.78 5xiaA1 LEU 92 HA -1.39 0.19 0.66 -0.75 4.35 3.06 5xiaA1 LEU 92 HB2 -0.40 0.05 0.09 -0.04 1.64 1.34 5xiaA1 LEU 92 HB3 -0.74 -0.05 0.16 -0.04 1.64 0.97 5xiaA1 LEU 92 HG -0.33 -0.03 -0.27 -0.04 1.64 0.96 5xiaA1 LEU 92 HD13 -0.45 -0.00 -0.04 -0.04 0.93 0.40 5xiaA1 LEU 92 HD23 -0.48 0.05 -0.09 -0.04 0.89 0.33 5xiaA1 PHE 93 H -0.70 -0.10 -0.21 -0.55 8.34 6.77 5xiaA1 PHE 93 HA -0.04 0.25 0.58 -0.75 4.62 4.65 5xiaA1 PHE 93 HB2 -0.08 0.12 -0.08 -0.04 3.15 3.07 5xiaA1 PHE 93 HB3 -0.30 -0.02 -0.16 -0.04 3.06 2.54 5xiaA1 PHE 93 HD2 -0.09 0.04 -0.20 -0.04 7.28 6.99 5xiaA1 PHE 93 HE2 0.04 0.09 -0.00 -0.04 7.38 7.46 5xiaA1 PHE 93 HZ -0.67 0.01 -0.05 -0.04 7.32 6.56 5xiaA1 SER 94 H -0.30 -0.08 0.01 -0.55 8.46 7.55 5xiaA1 SER 94 HA 0.14 0.31 0.67 -0.75 4.49 4.86 5xiaA1 SER 94 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 5xiaA1 SER 94 HB3 0.05 0.08 -0.02 -0.04 3.93 4.00 5xiaA1 HIS 95 H 0.22 -0.01 -0.04 -0.55 8.41 8.04 5xiaA1 HIS 95 HA -0.16 0.18 0.50 -0.75 4.63 4.40 5xiaA1 HIS 95 HB2 -0.42 0.03 0.08 -0.04 3.26 2.91 5xiaA1 HIS 95 HB3 -0.19 -0.06 -0.00 -0.04 3.20 2.91 5xiaA1 HIS 95 HD2 -1.08 -0.00 0.02 -0.04 6.97 5.86 5xiaA1 HIS 95 HE1 -0.22 0.04 -0.01 -0.04 7.75 7.52 5xiaA1 PRO 96 HA -0.07 0.13 0.23 -0.51 4.44 4.23 5xiaA1 PRO 96 HB2 -0.21 -0.02 0.06 -0.04 2.28 2.08 5xiaA1 PRO 96 HB3 -0.12 0.06 0.09 -0.04 2.02 2.01 5xiaA1 PRO 96 HG2 -0.29 0.04 0.08 -0.04 2.03 1.82 5xiaA1 PRO 96 HG3 -0.18 0.11 0.09 -0.04 2.03 2.01 5xiaA1 PRO 96 HD2 -1.25 0.04 0.18 -0.04 3.68 2.62 5xiaA1 PRO 96 HD3 -0.40 0.22 0.26 -0.04 3.65 3.70 5xiaA1 VAL 97 H 0.22 0.06 -0.38 -0.55 8.24 7.58 5xiaA1 VAL 97 HA -0.06 0.04 0.28 -0.75 4.13 3.62 5xiaA1 VAL 97 HB -0.08 -0.02 0.04 -0.04 2.12 2.02 5xiaA1 VAL 97 HG13 -0.95 0.00 -0.17 -0.04 0.97 -0.20 5xiaA1 VAL 97 HG23 -0.20 0.00 0.00 -0.04 0.95 0.71 5xiaA1 PHE 98 H -0.05 0.48 -0.35 -0.55 8.34 7.87 5xiaA1 PHE 98 HA 0.06 0.30 0.56 -0.75 4.62 4.79 5xiaA1 PHE 98 HB2 0.04 0.07 -0.28 -0.04 3.15 2.94 5xiaA1 PHE 98 HB3 0.02 0.05 -0.18 -0.04 3.06 2.92 5xiaA1 PHE 98 HD2 0.07 0.05 -0.15 -0.04 7.28 7.20 5xiaA1 PHE 98 HE2 0.18 0.01 -0.02 -0.04 7.38 7.51 5xiaA1 PHE 98 HZ -0.01 0.05 -0.07 -0.04 7.32 7.24 5xiaA1 LYS 99 H 0.05 0.47 -0.41 -0.55 8.42 7.98 5xiaA1 LYS 99 HA 0.05 0.08 0.17 -0.75 4.32 3.87 5xiaA1 LYS 99 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 5xiaA1 LYS 99 HB3 0.01 0.04 0.11 -0.04 1.79 1.90 5xiaA1 LYS 99 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 5xiaA1 LYS 99 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.29 5xiaA1 LYS 99 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 5xiaA1 LYS 99 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 5xiaA1 LYS 99 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 5xiaA1 LYS 99 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 5xiaA1 ASP 100 H 0.07 0.13 -0.24 -0.55 8.40 7.82 5xiaA1 ASP 100 HA 0.01 0.21 0.83 -0.75 4.63 4.93 5xiaA1 ASP 100 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 5xiaA1 ASP 100 HB3 0.06 -0.10 0.10 -0.04 2.70 2.72 5xiaA1 GLY 101 H 0.10 0.47 -0.32 -0.55 8.43 8.13 5xiaA1 GLY 101 HA2 -0.00 -0.08 0.04 -0.51 4.01 3.46 5xiaA1 GLY 101 HA3 0.05 0.12 0.60 -0.51 4.01 4.27 5xiaA1 GLY 102 H -0.01 0.00 -0.04 -0.55 8.43 7.83 5xiaA1 GLY 102 HA2 0.34 0.23 0.72 -0.51 4.01 4.78 5xiaA1 GLY 102 HA3 -0.09 0.02 0.32 -0.51 4.01 3.76 5xiaA1 PHE 103 H -0.01 0.11 0.09 -0.55 8.34 7.98 5xiaA1 PHE 103 HA 0.05 0.16 0.37 -0.75 4.62 4.45 5xiaA1 PHE 103 HB2 0.02 -0.05 0.06 -0.04 3.15 3.13 5xiaA1 PHE 103 HB3 0.04 0.12 -0.06 -0.04 3.06 3.12 5xiaA1 PHE 103 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 5xiaA1 PHE 103 HE2 0.05 0.05 -0.16 -0.04 7.38 7.28 5xiaA1 PHE 103 HZ 0.06 0.07 -0.11 -0.04 7.32 7.30 5xiaA1 THR 104 H 0.15 -0.07 -0.31 -0.55 8.28 7.51 5xiaA1 THR 104 HA 0.13 0.31 0.88 -0.75 4.39 4.95 5xiaA1 THR 104 HB 0.15 0.02 0.13 -0.04 4.32 4.58 5xiaA1 THR 104 HG23 0.14 -0.01 -0.12 -0.04 1.22 1.19 5xiaA1 SER 105 H 0.15 0.30 -0.58 -0.55 8.46 7.78 5xiaA1 SER 105 HA 0.10 0.32 0.16 -0.75 4.49 4.32 5xiaA1 SER 105 HB2 0.16 0.20 -0.29 -0.04 3.95 3.97 5xiaA1 SER 105 HB3 0.12 0.07 -0.17 -0.04 3.93 3.92 5xiaA1 ASN 106 H 0.07 0.11 0.17 -0.55 8.53 8.34 5xiaA1 ASN 106 HA 0.06 0.12 0.39 -0.75 4.76 4.58 5xiaA1 ASN 106 HB2 0.05 -0.04 0.18 -0.04 2.88 3.03 5xiaA1 ASN 106 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 5xiaA1 ASN 106 HD21 0.06 0.37 0.21 -0.04 7.03 7.63 5xiaA1 ASN 106 HD22 0.05 -0.09 0.10 -0.04 7.74 7.77 5xiaA1 ASP 107 H 0.06 0.05 -0.10 -0.55 8.40 7.86 5xiaA1 ASP 107 HA 0.04 0.07 0.57 -0.75 4.63 4.55 5xiaA1 ASP 107 HB2 0.03 0.08 0.09 -0.04 2.71 2.88 5xiaA1 ASP 107 HB3 0.05 0.02 0.13 -0.04 2.70 2.85 5xiaA1 ARG 108 H 0.04 0.19 0.19 -0.55 8.46 8.32 5xiaA1 ARG 108 HA 0.06 0.18 0.37 -0.75 4.34 4.19 5xiaA1 ARG 108 HB2 0.03 0.09 0.12 -0.04 1.90 2.10 5xiaA1 ARG 108 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 5xiaA1 ARG 108 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.52 5xiaA1 ARG 108 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 5xiaA1 ARG 108 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 5xiaA1 ARG 108 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 5xiaA1 SER 109 H 0.04 0.06 -0.11 -0.55 8.46 7.90 5xiaA1 SER 109 HA 0.05 0.14 0.46 -0.75 4.49 4.38 5xiaA1 SER 109 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 5xiaA1 SER 109 HB3 0.02 0.03 0.08 -0.04 3.93 4.03 5xiaA1 ILE 110 H 0.06 0.05 -0.19 -0.55 8.25 7.63 5xiaA1 ILE 110 HA 0.16 -0.01 0.37 -0.75 4.18 3.95 5xiaA1 ILE 110 HB 0.09 0.07 0.06 -0.04 1.89 2.07 5xiaA1 ILE 110 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 5xiaA1 ILE 110 HG13 0.02 -0.15 0.05 -0.04 1.21 1.09 5xiaA1 ILE 110 HG23 0.16 0.03 -0.04 -0.04 0.93 1.04 5xiaA1 ILE 110 HD13 0.01 0.07 0.08 -0.04 0.88 1.00 5xiaA1 ARG 111 H 0.12 0.43 -0.26 -0.55 8.46 8.19 5xiaA1 ARG 111 HA 0.20 0.17 0.21 -0.75 4.34 4.17 5xiaA1 ARG 111 HB2 0.08 0.04 0.06 -0.04 1.90 2.05 5xiaA1 ARG 111 HB3 0.09 -0.03 0.04 -0.04 1.80 1.86 5xiaA1 ARG 111 HG2 0.13 -0.14 -0.11 -0.04 1.67 1.51 5xiaA1 ARG 111 HG3 0.09 0.16 -0.14 -0.04 1.67 1.74 5xiaA1 ARG 111 HD2 0.08 0.11 0.05 -0.04 3.22 3.41 5xiaA1 ARG 111 HD3 0.08 0.15 -0.10 -0.04 3.22 3.31 5xiaA1 ARG 112 H 0.11 0.41 -0.32 -0.55 8.46 8.11 5xiaA1 ARG 112 HA 0.06 -0.00 0.49 -0.75 4.34 4.13 5xiaA1 ARG 112 HB2 0.10 0.22 0.24 -0.04 1.90 2.42 5xiaA1 ARG 112 HB3 0.08 -0.07 0.05 -0.04 1.80 1.81 5xiaA1 ARG 112 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 5xiaA1 ARG 112 HG3 0.05 0.28 0.12 -0.04 1.67 2.07 5xiaA1 ARG 112 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 5xiaA1 ARG 112 HD3 0.04 -0.06 0.01 -0.04 3.22 3.18 5xiaA1 PHE 113 H 0.26 0.51 0.04 -0.55 8.34 8.60 5xiaA1 PHE 113 HA 0.07 0.02 0.39 -0.75 4.62 4.34 5xiaA1 PHE 113 HB2 0.04 0.00 0.07 -0.04 3.15 3.22 5xiaA1 PHE 113 HB3 0.07 0.05 0.15 -0.04 3.06 3.29 5xiaA1 PHE 113 HD2 0.00 0.02 -0.02 -0.04 7.28 7.23 5xiaA1 PHE 113 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 5xiaA1 PHE 113 HZ -0.12 0.02 -0.02 -0.04 7.32 7.16 5xiaA1 ALA 114 H 0.28 0.71 -0.15 -0.55 8.40 8.70 5xiaA1 ALA 114 HA 0.05 -0.05 0.28 -0.75 4.34 3.87 5xiaA1 ALA 114 HB3 0.29 0.04 -0.04 -0.04 1.41 1.66 5xiaA1 LEU 115 H 0.15 0.60 -0.15 -0.55 8.37 8.42 5xiaA1 LEU 115 HA 0.23 -0.05 0.54 -0.75 4.35 4.32 5xiaA1 LEU 115 HB2 -0.05 -0.01 0.12 -0.04 1.64 1.65 5xiaA1 LEU 115 HB3 0.01 0.14 0.19 -0.04 1.64 1.93 5xiaA1 LEU 115 HG -0.07 -0.00 -0.08 -0.04 1.64 1.45 5xiaA1 LEU 115 HD13 -0.20 -0.04 0.08 -0.04 0.93 0.73 5xiaA1 LEU 115 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 5xiaA1 ALA 116 H 0.02 0.61 -0.10 -0.55 8.40 8.39 5xiaA1 ALA 116 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 5xiaA1 ALA 116 HB3 0.07 0.04 0.14 -0.04 1.41 1.61 5xiaA1 LYS 117 H -0.19 0.75 -0.02 -0.55 8.42 8.41 5xiaA1 LYS 117 HA -0.06 -0.02 0.38 -0.75 4.32 3.87 5xiaA1 LYS 117 HB2 -0.62 0.01 0.07 -0.04 1.87 1.29 5xiaA1 LYS 117 HB3 -0.23 0.11 0.08 -0.04 1.79 1.71 5xiaA1 LYS 117 HG2 -0.08 -0.07 -0.09 -0.04 1.46 1.17 5xiaA1 LYS 117 HG3 -0.13 -0.00 0.07 -0.04 1.46 1.36 5xiaA1 LYS 117 HD2 -0.27 0.02 -0.01 -0.04 1.69 1.38 5xiaA1 LYS 117 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 5xiaA1 LYS 117 HE2 -0.04 0.05 0.03 -0.04 2.99 2.99 5xiaA1 LYS 117 HE3 0.47 -0.05 0.05 -0.04 2.99 3.42 5xiaA1 VAL 118 H 0.03 0.43 -0.27 -0.55 8.24 7.87 5xiaA1 VAL 118 HA 0.14 -0.03 0.50 -0.75 4.13 3.98 5xiaA1 VAL 118 HB 0.18 0.17 0.18 -0.04 2.12 2.61 5xiaA1 VAL 118 HG13 0.27 -0.00 -0.14 -0.04 0.97 1.06 5xiaA1 VAL 118 HG23 0.08 0.02 -0.01 -0.04 0.95 0.99 5xiaA1 LEU 119 H -0.07 0.58 0.05 -0.55 8.37 8.39 5xiaA1 LEU 119 HA -0.22 0.02 0.47 -0.75 4.35 3.86 5xiaA1 LEU 119 HB2 -0.30 0.10 0.25 -0.04 1.64 1.65 5xiaA1 LEU 119 HB3 -0.63 -0.02 0.08 -0.04 1.64 1.03 5xiaA1 LEU 119 HG -0.16 0.04 0.05 -0.04 1.64 1.53 5xiaA1 LEU 119 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 5xiaA1 LEU 119 HD23 -0.55 0.00 -0.03 -0.04 0.89 0.27 5xiaA1 HIS 120 H -0.12 0.60 -0.01 -0.55 8.41 8.34 5xiaA1 HIS 120 HA 0.01 0.01 0.33 -0.75 4.63 4.23 5xiaA1 HIS 120 HB2 -0.04 0.10 0.08 -0.04 3.26 3.37 5xiaA1 HIS 120 HB3 -0.00 -0.03 -0.01 -0.04 3.20 3.11 5xiaA1 HIS 120 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 5xiaA1 HIS 120 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 5xiaA1 ASN 121 H 0.09 0.32 -0.39 -0.55 8.53 8.00 5xiaA1 ASN 121 HA 0.12 -0.06 0.49 -0.75 4.76 4.55 5xiaA1 ASN 121 HB2 0.12 0.16 0.21 -0.04 2.88 3.33 5xiaA1 ASN 121 HB3 0.27 0.10 0.13 -0.04 2.79 3.25 5xiaA1 ASN 121 HD21 0.02 0.15 -0.15 -0.04 7.03 7.01 5xiaA1 ASN 121 HD22 0.24 -0.02 -0.29 -0.04 7.74 7.62 5xiaA1 ILE 122 H -0.07 0.51 -0.16 -0.55 8.25 7.98 5xiaA1 ILE 122 HA -0.38 0.00 0.34 -0.75 4.18 3.39 5xiaA1 ILE 122 HB 0.13 0.10 0.13 -0.04 1.89 2.20 5xiaA1 ILE 122 HG12 -1.25 -0.07 -0.06 -0.04 1.49 0.07 5xiaA1 ILE 122 HG13 -0.31 0.24 0.02 -0.04 1.21 1.12 5xiaA1 ILE 122 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 5xiaA1 ILE 122 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.56 5xiaA1 ASP 123 H 0.08 0.37 -0.15 -0.55 8.40 8.15 5xiaA1 ASP 123 HA -0.08 0.05 0.37 -0.75 4.63 4.23 5xiaA1 ASP 123 HB2 0.11 0.28 0.22 -0.04 2.71 3.28 5xiaA1 ASP 123 HB3 0.10 -0.04 0.01 -0.04 2.70 2.72 5xiaA1 LEU 124 H 0.06 0.41 -0.08 -0.55 8.37 8.21 5xiaA1 LEU 124 HA 0.05 0.01 0.37 -0.75 4.35 4.03 5xiaA1 LEU 124 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 5xiaA1 LEU 124 HB3 0.11 0.06 0.15 -0.04 1.64 1.92 5xiaA1 LEU 124 HG 0.19 0.03 -0.21 -0.04 1.64 1.61 5xiaA1 LEU 124 HD13 0.11 -0.01 0.00 -0.04 0.93 1.00 5xiaA1 LEU 124 HD23 0.25 -0.02 -0.02 -0.04 0.89 1.06 5xiaA1 ALA 125 H 0.03 0.66 -0.14 -0.55 8.40 8.41 5xiaA1 ALA 125 HA 0.02 -0.07 0.26 -0.75 4.34 3.80 5xiaA1 ALA 125 HB3 0.11 0.02 -0.00 -0.04 1.41 1.50 5xiaA1 ALA 126 H -0.24 0.64 -0.20 -0.55 8.40 8.06 5xiaA1 ALA 126 HA -0.22 0.07 0.45 -0.75 4.34 3.89 5xiaA1 ALA 126 HB3 -0.89 -0.00 0.09 -0.04 1.41 0.56 5xiaA1 GLU 127 H -0.09 0.61 -0.03 -0.55 8.60 8.54 5xiaA1 GLU 127 HA -0.01 0.02 0.49 -0.75 4.29 4.04 5xiaA1 GLU 127 HB2 0.02 -0.07 0.11 -0.04 2.09 2.12 5xiaA1 GLU 127 HB3 -0.00 0.02 0.11 -0.04 1.99 2.08 5xiaA1 GLU 127 HG2 0.04 -0.05 0.08 -0.04 2.34 2.38 5xiaA1 GLU 127 HG3 0.06 0.02 -0.04 -0.04 2.34 2.34 5xiaA1 MET 128 H 0.04 0.48 -0.12 -0.55 8.47 8.33 5xiaA1 MET 128 HA 0.09 -0.01 0.39 -0.75 4.52 4.24 5xiaA1 MET 128 HB2 0.09 0.06 0.06 -0.04 2.15 2.31 5xiaA1 MET 128 HB3 0.19 -0.06 0.05 -0.04 2.03 2.17 5xiaA1 MET 128 HG2 0.15 0.06 0.02 -0.04 2.63 2.81 5xiaA1 MET 128 HG3 0.30 -0.13 -0.09 -0.04 2.56 2.59 5xiaA1 MET 128 HE3 0.17 -0.03 -0.05 -0.04 2.10 2.15 5xiaA1 GLY 129 H -0.00 0.36 -0.45 -0.55 8.43 7.79 5xiaA1 GLY 129 HA2 -0.00 0.06 0.30 -0.51 4.01 3.86 5xiaA1 GLY 129 HA3 0.01 -0.02 0.52 -0.51 4.01 4.01 5xiaA1 ALA 130 H 0.00 0.28 0.02 -0.55 8.40 8.15 5xiaA1 ALA 130 HA 0.01 0.18 0.51 -0.75 4.34 4.28 5xiaA1 ALA 130 HB3 -0.01 -0.04 -0.14 -0.04 1.41 1.18 5xiaA1 GLU 131 H 0.01 0.32 0.39 -0.55 8.60 8.76 5xiaA1 GLU 131 HA 0.00 0.28 0.75 -0.75 4.29 4.57 5xiaA1 GLU 131 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 5xiaA1 GLU 131 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 5xiaA1 GLU 131 HG2 0.04 -0.03 0.26 -0.04 2.34 2.57 5xiaA1 GLU 131 HG3 0.02 0.04 0.34 -0.04 2.34 2.70 5xiaA1 THR 132 H -0.01 0.44 0.34 -0.55 8.28 8.50 5xiaA1 THR 132 HA 0.06 0.32 1.23 -0.75 4.39 5.24 5xiaA1 THR 132 HB -0.19 -0.14 0.01 -0.04 4.32 3.96 5xiaA1 THR 132 HG23 0.06 -0.02 -0.28 -0.04 1.22 0.94 5xiaA1 PHE 133 H 0.18 0.89 0.36 -0.55 8.34 9.21 5xiaA1 PHE 133 HA -0.06 0.22 0.91 -0.75 4.62 4.94 5xiaA1 PHE 133 HB2 0.00 0.06 -0.15 -0.04 3.15 3.02 5xiaA1 PHE 133 HB3 0.05 -0.04 0.02 -0.04 3.06 3.04 5xiaA1 PHE 133 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 5xiaA1 PHE 133 HE2 -0.00 -0.06 -0.23 -0.04 7.38 7.05 5xiaA1 PHE 133 HZ -0.01 -0.09 -0.11 -0.04 7.32 7.07 5xiaA1 VAL 134 H -0.45 0.34 0.19 -0.55 8.24 7.77 5xiaA1 VAL 134 HA -0.04 0.36 0.93 -0.75 4.13 4.63 5xiaA1 VAL 134 HB -0.24 -0.08 -0.02 -0.04 2.12 1.73 5xiaA1 VAL 134 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.57 5xiaA1 VAL 134 HG23 -0.15 0.01 -0.22 -0.04 0.95 0.54 5xiaA1 MET 135 H 0.03 0.66 0.30 -0.55 8.47 8.92 5xiaA1 MET 135 HA -0.07 0.05 0.85 -0.75 4.52 4.59 5xiaA1 MET 135 HB2 0.08 0.04 0.11 -0.04 2.15 2.34 5xiaA1 MET 135 HB3 -0.04 -0.07 -0.02 -0.04 2.03 1.85 5xiaA1 MET 135 HG2 0.07 -0.04 -0.08 -0.04 2.63 2.54 5xiaA1 MET 135 HG3 0.19 0.08 -0.36 -0.04 2.56 2.43 5xiaA1 MET 135 HE3 0.45 0.02 -0.10 -0.04 2.10 2.43 5xiaA1 TRP 136 H 0.11 0.20 0.08 -0.55 7.97 7.81 5xiaA1 TRP 136 HA -0.04 0.32 0.95 -0.75 4.62 5.09 5xiaA1 TRP 136 HB2 -0.02 0.06 -0.02 -0.04 3.23 3.21 5xiaA1 TRP 136 HB3 -0.05 -0.09 0.13 -0.04 3.23 3.18 5xiaA1 TRP 136 HD1 -0.00 0.50 -0.05 -0.04 7.22 7.63 5xiaA1 TRP 136 HE1 -0.21 0.08 -0.21 -0.04 10.20 9.82 5xiaA1 TRP 136 HE3 -0.39 -0.05 0.00 -0.04 7.59 7.11 5xiaA1 TRP 136 HZ2 -0.26 0.27 0.01 -0.04 7.44 7.42 5xiaA1 TRP 136 HZ3 -2.01 -0.06 -0.06 -0.04 7.13 4.96 5xiaA1 TRP 136 HH2 -0.46 0.06 -0.03 -0.04 7.19 6.72 5xiaA1 GLY 137 H -0.24 0.33 -0.03 -0.55 8.43 7.94 5xiaA1 GLY 137 HA2 -0.45 0.03 0.56 -0.51 4.01 3.64 5xiaA1 GLY 137 HA3 -0.33 0.05 0.36 -0.51 4.01 3.57 5xiaA1 GLY 138 H -1.55 0.32 -0.04 -0.55 8.43 6.61 5xiaA1 GLY 138 HA2 -1.05 0.18 0.22 -0.51 4.01 2.86 5xiaA1 GLY 138 HA3 -2.09 0.05 0.22 -0.51 4.01 1.67 5xiaA1 ARG 139 H -0.42 -0.00 -0.30 -0.55 8.46 7.19 5xiaA1 ARG 139 HA -0.19 0.23 0.72 -0.75 4.34 4.35 5xiaA1 ARG 139 HB2 -0.09 -0.12 0.02 -0.04 1.90 1.66 5xiaA1 ARG 139 HB3 -0.04 0.05 0.01 -0.04 1.80 1.78 5xiaA1 ARG 139 HG2 -0.08 -0.16 -0.19 -0.04 1.67 1.20 5xiaA1 ARG 139 HG3 0.07 0.05 0.05 -0.04 1.67 1.79 5xiaA1 ARG 139 HD2 0.02 0.08 -0.07 -0.04 3.22 3.20 5xiaA1 ARG 139 HD3 -0.06 -0.02 -0.07 -0.04 3.22 3.03 5xiaA1 GLU 140 H -0.31 0.29 -0.36 -0.55 8.60 7.68 5xiaA1 GLU 140 HA -0.07 0.11 0.55 -0.75 4.29 4.12 5xiaA1 GLU 140 HB2 -0.13 0.21 0.20 -0.04 2.09 2.33 5xiaA1 GLU 140 HB3 0.14 0.01 0.03 -0.04 1.99 2.13 5xiaA1 GLU 140 HG2 -0.24 -0.07 0.03 -0.04 2.34 2.01 5xiaA1 GLU 140 HG3 -0.07 0.05 0.04 -0.04 2.34 2.31 5xiaA1 GLY 141 H -0.30 0.37 0.12 -0.55 8.43 8.08 5xiaA1 GLY 141 HA2 -2.12 -0.05 0.32 -0.51 4.01 1.65 5xiaA1 GLY 141 HA3 -0.69 0.28 0.53 -0.51 4.01 3.62 5xiaA1 SER 142 H -0.33 0.61 0.25 -0.55 8.46 8.45 5xiaA1 SER 142 HA -0.15 0.09 0.46 -0.75 4.49 4.13 5xiaA1 SER 142 HB2 -0.04 -0.08 0.17 -0.04 3.95 3.95 5xiaA1 SER 142 HB3 -0.03 0.22 -0.12 -0.04 3.93 3.96 5xiaA1 GLU 143 H -0.29 0.10 0.23 -0.55 8.60 8.09 5xiaA1 GLU 143 HA -0.30 0.10 0.80 -0.75 4.29 4.13 5xiaA1 GLU 143 HB2 -0.86 -0.02 0.18 -0.04 2.09 1.35 5xiaA1 GLU 143 HB3 -1.02 0.06 0.05 -0.04 1.99 1.04 5xiaA1 GLU 143 HG2 -0.25 0.07 0.05 -0.04 2.34 2.18 5xiaA1 GLU 143 HG3 -0.23 0.01 0.11 -0.04 2.34 2.18 5xiaA1 TYR 144 H -0.33 -0.06 0.19 -0.55 8.29 7.55 5xiaA1 TYR 144 HA 0.00 0.23 0.92 -0.75 4.56 4.95 5xiaA1 TYR 144 HB2 0.01 -0.06 0.07 -0.04 3.06 3.04 5xiaA1 TYR 144 HB3 0.01 0.01 0.10 -0.04 2.98 3.06 5xiaA1 TYR 144 HD2 -0.00 0.04 0.00 -0.04 7.15 7.15 5xiaA1 TYR 144 HE2 -0.00 0.06 -0.01 -0.04 6.85 6.85 5xiaA1 ASP 145 H 0.13 0.21 0.15 -0.55 8.40 8.34 5xiaA1 ASP 145 HA 0.07 0.14 0.38 -0.75 4.63 4.46 5xiaA1 ASP 145 HB2 0.06 -0.00 0.12 -0.04 2.71 2.85 5xiaA1 ASP 145 HB3 0.05 0.04 0.09 -0.04 2.70 2.85 5xiaA1 GLY 146 H 0.10 0.05 -0.15 -0.55 8.43 7.88 5xiaA1 GLY 146 HA2 0.06 0.23 0.65 -0.51 4.01 4.44 5xiaA1 GLY 146 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 5xiaA1 SER 147 H 0.11 0.25 -0.33 -0.55 8.46 7.94 5xiaA1 SER 147 HA 0.08 0.07 0.37 -0.75 4.49 4.26 5xiaA1 SER 147 HB2 0.09 0.13 0.10 -0.04 3.95 4.22 5xiaA1 SER 147 HB3 0.09 0.04 0.06 -0.04 3.93 4.07 5xiaA1 LYS 148 H 0.10 0.20 -0.29 -0.55 8.42 7.87 5xiaA1 LYS 148 HA 0.09 0.14 0.79 -0.75 4.32 4.58 5xiaA1 LYS 148 HB2 0.20 0.01 -0.09 -0.04 1.87 1.94 5xiaA1 LYS 148 HB3 0.16 -0.03 -0.25 -0.04 1.79 1.63 5xiaA1 LYS 148 HG2 0.18 -0.03 -0.21 -0.04 1.46 1.36 5xiaA1 LYS 148 HG3 0.65 -0.00 -0.11 -0.04 1.46 1.95 5xiaA1 LYS 148 HD2 0.18 -0.04 0.02 -0.04 1.69 1.80 5xiaA1 LYS 148 HD3 0.12 0.16 -0.10 -0.04 1.68 1.81 5xiaA1 LYS 148 HE2 0.08 -0.06 0.08 -0.04 2.99 3.05 5xiaA1 LYS 148 HE3 0.18 0.05 0.12 -0.04 2.99 3.29 5xiaA1 ASP 149 H 0.04 0.26 0.09 -0.55 8.40 8.24 5xiaA1 ASP 149 HA 0.02 0.16 0.68 -0.75 4.63 4.74 5xiaA1 ASP 149 HB2 0.02 0.13 0.11 -0.04 2.71 2.92 5xiaA1 ASP 149 HB3 0.01 0.01 0.20 -0.04 2.70 2.89 5xiaA1 LEU 150 H -0.00 0.31 0.04 -0.55 8.37 8.18 5xiaA1 LEU 150 HA -0.18 0.09 0.35 -0.75 4.35 3.85 5xiaA1 LEU 150 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 5xiaA1 LEU 150 HB3 -0.05 0.04 0.02 -0.04 1.64 1.61 5xiaA1 LEU 150 HG 0.05 0.11 -0.08 -0.04 1.64 1.68 5xiaA1 LEU 150 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 5xiaA1 LEU 150 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 5xiaA1 ALA 151 H -0.03 0.10 -0.10 -0.55 8.40 7.83 5xiaA1 ALA 151 HA -0.04 0.14 0.44 -0.75 4.34 4.14 5xiaA1 ALA 151 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 5xiaA1 ALA 152 H -0.03 0.03 -0.21 -0.55 8.40 7.64 5xiaA1 ALA 152 HA -0.01 0.06 0.40 -0.75 4.34 4.03 5xiaA1 ALA 152 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 5xiaA1 ALA 153 H -0.10 0.69 -0.06 -0.55 8.40 8.38 5xiaA1 ALA 153 HA -0.06 0.04 0.37 -0.75 4.34 3.94 5xiaA1 ALA 153 HB3 -0.49 0.03 0.04 -0.04 1.41 0.95 5xiaA1 LEU 154 H -0.14 0.35 -0.25 -0.55 8.37 7.78 5xiaA1 LEU 154 HA 0.03 -0.01 0.47 -0.75 4.35 4.08 5xiaA1 LEU 154 HB2 0.00 0.08 0.12 -0.04 1.64 1.81 5xiaA1 LEU 154 HB3 0.16 0.01 0.04 -0.04 1.64 1.81 5xiaA1 LEU 154 HG -0.23 0.04 0.04 -0.04 1.64 1.46 5xiaA1 LEU 154 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 5xiaA1 LEU 154 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 5xiaA1 ASP 155 H -0.00 0.50 -0.06 -0.55 8.40 8.29 5xiaA1 ASP 155 HA 0.02 0.03 0.45 -0.75 4.63 4.38 5xiaA1 ASP 155 HB2 -0.00 0.07 0.24 -0.04 2.71 2.98 5xiaA1 ASP 155 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 5xiaA1 ARG 156 H 0.01 0.78 -0.00 -0.55 8.46 8.70 5xiaA1 ARG 156 HA 0.01 -0.04 0.44 -0.75 4.34 4.00 5xiaA1 ARG 156 HB2 0.03 0.12 0.17 -0.04 1.90 2.18 5xiaA1 ARG 156 HB3 0.05 0.18 0.11 -0.04 1.80 2.10 5xiaA1 ARG 156 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 5xiaA1 ARG 156 HG3 0.04 0.06 -0.01 -0.04 1.67 1.72 5xiaA1 ARG 156 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 5xiaA1 ARG 156 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 5xiaA1 MET 157 H 0.07 0.58 -0.14 -0.55 8.47 8.44 5xiaA1 MET 157 HA 0.22 -0.10 0.33 -0.75 4.52 4.21 5xiaA1 MET 157 HB2 0.05 0.03 0.05 -0.04 2.15 2.24 5xiaA1 MET 157 HB3 0.20 0.15 0.12 -0.04 2.03 2.46 5xiaA1 MET 157 HG2 -0.52 0.01 -0.09 -0.04 2.63 1.99 5xiaA1 MET 157 HG3 0.19 -0.02 -0.19 -0.04 2.56 2.50 5xiaA1 MET 157 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.96 5xiaA1 ARG 158 H 0.21 0.70 -0.11 -0.55 8.46 8.71 5xiaA1 ARG 158 HA 0.17 -0.05 0.43 -0.75 4.34 4.14 5xiaA1 ARG 158 HB2 0.03 0.14 0.16 -0.04 1.90 2.20 5xiaA1 ARG 158 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 5xiaA1 ARG 158 HG2 -0.09 -0.16 0.05 -0.04 1.67 1.43 5xiaA1 ARG 158 HG3 -0.30 0.01 -0.03 -0.04 1.67 1.32 5xiaA1 ARG 158 HD2 -0.10 -0.12 0.04 -0.04 3.22 3.01 5xiaA1 ARG 158 HD3 -0.18 0.34 -0.03 -0.04 3.22 3.31 5xiaA1 GLU 159 H 0.00 0.60 -0.12 -0.55 8.60 8.53 5xiaA1 GLU 159 HA -0.04 -0.03 0.37 -0.75 4.29 3.84 5xiaA1 GLU 159 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 5xiaA1 GLU 159 HB3 -0.09 0.05 0.20 -0.04 1.99 2.11 5xiaA1 GLU 159 HG2 -0.07 -0.04 -0.09 -0.04 2.34 2.10 5xiaA1 GLU 159 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 5xiaA1 GLY 160 H -0.26 0.52 0.01 -0.55 8.43 8.15 5xiaA1 GLY 160 HA2 -0.53 -0.02 0.43 -0.51 4.01 3.39 5xiaA1 GLY 160 HA3 -1.43 0.03 0.31 -0.51 4.01 2.41 5xiaA1 VAL 161 H 0.06 0.56 -0.02 -0.55 8.24 8.29 5xiaA1 VAL 161 HA 0.24 -0.01 0.39 -0.75 4.13 4.00 5xiaA1 VAL 161 HB 0.26 0.06 0.09 -0.04 2.12 2.49 5xiaA1 VAL 161 HG13 0.23 -0.00 -0.14 -0.04 0.97 1.02 5xiaA1 VAL 161 HG23 0.43 0.02 0.00 -0.04 0.95 1.36 5xiaA1 ASP 162 H 0.05 0.72 -0.06 -0.55 8.40 8.56 5xiaA1 ASP 162 HA 0.18 -0.04 0.55 -0.75 4.63 4.56 5xiaA1 ASP 162 HB2 0.01 0.40 0.19 -0.04 2.71 3.28 5xiaA1 ASP 162 HB3 0.08 -0.01 0.04 -0.04 2.70 2.78 5xiaA1 THR 163 H -0.02 0.61 -0.06 -0.55 8.28 8.26 5xiaA1 THR 163 HA 0.01 0.03 0.56 -0.75 4.39 4.24 5xiaA1 THR 163 HB -0.10 0.04 0.16 -0.04 4.32 4.38 5xiaA1 THR 163 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.05 5xiaA1 ALA 164 H 0.01 0.55 -0.05 -0.55 8.40 8.37 5xiaA1 ALA 164 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 5xiaA1 ALA 164 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 5xiaA1 ALA 165 H 0.08 0.37 -0.21 -0.55 8.40 8.09 5xiaA1 ALA 165 HA 0.04 0.09 0.42 -0.75 4.34 4.15 5xiaA1 ALA 165 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 5xiaA1 GLY 166 H -0.06 0.50 -0.15 -0.55 8.43 8.18 5xiaA1 GLY 166 HA2 -0.52 0.04 0.47 -0.51 4.01 3.49 5xiaA1 GLY 166 HA3 -0.17 0.07 0.35 -0.51 4.01 3.75 5xiaA1 TYR 167 H 0.08 0.50 -0.15 -0.55 8.29 8.17 5xiaA1 TYR 167 HA -0.11 -0.01 0.45 -0.75 4.56 4.14 5xiaA1 TYR 167 HB2 -0.07 0.02 0.13 -0.04 3.06 3.10 5xiaA1 TYR 167 HB3 -0.07 0.15 0.17 -0.04 2.98 3.18 5xiaA1 TYR 167 HD2 -0.06 0.03 -0.01 -0.04 7.15 7.07 5xiaA1 TYR 167 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 5xiaA1 ILE 168 H 0.01 0.37 -0.24 -0.55 8.25 7.84 5xiaA1 ILE 168 HA -0.09 -0.05 0.30 -0.75 4.18 3.59 5xiaA1 ILE 168 HB -0.00 0.10 0.16 -0.04 1.89 2.10 5xiaA1 ILE 168 HG12 0.10 -0.06 -0.04 -0.04 1.49 1.46 5xiaA1 ILE 168 HG13 0.06 0.07 0.08 -0.04 1.21 1.38 5xiaA1 ILE 168 HG23 0.03 0.04 -0.10 -0.04 0.93 0.85 5xiaA1 ILE 168 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 5xiaA1 LYS 169 H -0.13 0.43 -0.20 -0.55 8.42 7.96 5xiaA1 LYS 169 HA -0.10 0.06 0.47 -0.75 4.32 3.99 5xiaA1 LYS 169 HB2 -0.19 0.10 0.25 -0.04 1.87 1.99 5xiaA1 LYS 169 HB3 -0.12 -0.06 0.04 -0.04 1.79 1.61 5xiaA1 LYS 169 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.40 5xiaA1 LYS 169 HG3 -0.07 0.05 0.08 -0.04 1.46 1.48 5xiaA1 LYS 169 HD2 -0.27 0.04 -0.03 -0.04 1.69 1.38 5xiaA1 LYS 169 HD3 -0.14 -0.05 0.03 -0.04 1.68 1.48 5xiaA1 LYS 169 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 5xiaA1 LYS 169 HE3 0.03 0.03 0.02 -0.04 2.99 3.04 5xiaA1 ASP 170 H -0.18 0.62 0.01 -0.55 8.40 8.29 5xiaA1 ASP 170 HA -0.14 -0.02 0.39 -0.75 4.63 4.11 5xiaA1 ASP 170 HB2 -0.20 0.02 0.22 -0.04 2.71 2.71 5xiaA1 ASP 170 HB3 -0.15 -0.07 -0.01 -0.04 2.70 2.42 5xiaA1 LYS 171 H -0.53 0.73 -0.05 -0.55 8.42 8.01 5xiaA1 LYS 171 HA -0.43 0.02 0.51 -0.75 4.32 3.66 5xiaA1 LYS 171 HB2 -1.23 0.12 0.06 -0.04 1.87 0.79 5xiaA1 LYS 171 HB3 -1.74 -0.05 0.05 -0.04 1.79 0.01 5xiaA1 LYS 171 HG2 -0.66 -0.05 -0.03 -0.04 1.46 0.69 5xiaA1 LYS 171 HG3 -1.20 -0.07 -0.02 -0.04 1.46 0.13 5xiaA1 LYS 171 HD2 -0.35 -0.01 0.02 -0.04 1.69 1.31 5xiaA1 LYS 171 HD3 -0.35 0.06 0.05 -0.04 1.68 1.41 5xiaA1 LYS 171 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.87 5xiaA1 LYS 171 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 5xiaA1 GLY 172 H -0.28 0.42 -0.41 -0.55 8.43 7.61 5xiaA1 GLY 172 HA2 -0.12 0.07 0.31 -0.51 4.01 3.76 5xiaA1 GLY 172 HA3 -0.13 -0.02 0.51 -0.51 4.01 3.86 5xiaA1 TYR 173 H -0.21 0.16 -0.13 -0.55 8.29 7.56 5xiaA1 TYR 173 HA -0.05 0.03 0.35 -0.75 4.56 4.13 5xiaA1 TYR 173 HB2 -0.09 -0.00 0.06 -0.04 3.06 2.98 5xiaA1 TYR 173 HB3 -0.05 0.03 -0.12 -0.04 2.98 2.79 5xiaA1 TYR 173 HD2 -0.10 0.00 -0.11 -0.04 7.15 6.90 5xiaA1 TYR 173 HE2 -0.09 -0.05 -0.11 -0.04 6.85 6.55 5xiaA1 ASN 174 H 0.07 0.17 0.07 -0.55 8.53 8.29 5xiaA1 ASN 174 HA 0.03 0.18 0.80 -0.75 4.76 5.01 5xiaA1 ASN 174 HB2 0.01 0.02 0.23 -0.04 2.88 3.10 5xiaA1 ASN 174 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 5xiaA1 ASN 174 HD21 0.02 -0.01 0.06 -0.04 7.03 7.06 5xiaA1 ASN 174 HD22 0.02 0.04 0.12 -0.04 7.74 7.88 5xiaA1 LEU 175 H 0.04 0.46 0.01 -0.55 8.37 8.34 5xiaA1 LEU 175 HA 0.03 0.49 0.68 -0.75 4.35 4.80 5xiaA1 LEU 175 HB2 0.06 -0.06 -0.14 -0.04 1.64 1.46 5xiaA1 LEU 175 HB3 0.08 -0.05 -0.23 -0.04 1.64 1.40 5xiaA1 LEU 175 HG -0.03 -0.04 -0.38 -0.04 1.64 1.15 5xiaA1 LEU 175 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.62 5xiaA1 LEU 175 HD23 0.05 0.05 -0.41 -0.04 0.89 0.53 5xiaA1 ARG 176 H 0.06 0.57 0.34 -0.55 8.46 8.88 5xiaA1 ARG 176 HA 0.15 0.21 0.81 -0.75 4.34 4.75 5xiaA1 ARG 176 HB2 -0.06 -0.03 0.04 -0.04 1.90 1.80 5xiaA1 ARG 176 HB3 0.22 0.10 0.02 -0.04 1.80 2.10 5xiaA1 ARG 176 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 5xiaA1 ARG 176 HG3 -0.10 -0.03 -0.18 -0.04 1.67 1.31 5xiaA1 ARG 176 HD2 -0.64 0.05 -0.04 -0.04 3.22 2.55 5xiaA1 ARG 176 HD3 -0.29 -0.02 -0.04 -0.04 3.22 2.83 5xiaA1 ILE 177 H 0.26 0.55 0.32 -0.55 8.25 8.83 5xiaA1 ILE 177 HA 0.28 0.24 0.82 -0.75 4.18 4.77 5xiaA1 ILE 177 HB 0.21 0.03 0.14 -0.04 1.89 2.23 5xiaA1 ILE 177 HG12 0.30 0.00 -0.09 -0.04 1.49 1.66 5xiaA1 ILE 177 HG13 0.17 0.06 -0.09 -0.04 1.21 1.31 5xiaA1 ILE 177 HG23 0.23 -0.03 -0.16 -0.04 0.93 0.93 5xiaA1 ILE 177 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.84 5xiaA1 ALA 178 H 0.17 0.73 0.27 -0.55 8.40 9.02 5xiaA1 ALA 178 HA 0.10 0.20 0.46 -0.75 4.34 4.36 5xiaA1 ALA 178 HB3 0.19 0.00 -0.37 -0.04 1.41 1.20 5xiaA1 LEU 179 H 0.07 0.83 0.37 -0.55 8.37 9.09 5xiaA1 LEU 179 HA 0.10 0.10 0.90 -0.75 4.35 4.70 5xiaA1 LEU 179 HB2 0.10 0.00 0.06 -0.04 1.64 1.76 5xiaA1 LEU 179 HB3 0.08 -0.04 0.08 -0.04 1.64 1.71 5xiaA1 LEU 179 HG 0.14 0.11 -0.01 -0.04 1.64 1.85 5xiaA1 LEU 179 HD13 0.24 -0.00 -0.05 -0.04 0.93 1.07 5xiaA1 LEU 179 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 5xiaA1 GLU 180 H 0.14 0.50 0.31 -0.55 8.60 9.00 5xiaA1 GLU 180 HA 0.15 0.24 1.11 -0.75 4.29 5.03 5xiaA1 GLU 180 HB2 0.15 -0.02 -0.17 -0.04 2.09 2.00 5xiaA1 GLU 180 HB3 0.33 -0.13 0.11 -0.04 1.99 2.25 5xiaA1 GLU 180 HG2 0.28 0.00 -0.27 -0.04 2.34 2.31 5xiaA1 GLU 180 HG3 0.10 0.32 0.02 -0.04 2.34 2.74 5xiaA1 PRO 181 HA 0.14 0.24 0.47 -0.51 4.44 4.78 5xiaA1 PRO 181 HB2 0.14 -0.12 -0.51 -0.04 2.28 1.74 5xiaA1 PRO 181 HB3 0.11 0.21 -0.21 -0.04 2.02 2.09 5xiaA1 PRO 181 HG2 0.13 -0.14 -0.28 -0.04 2.03 1.70 5xiaA1 PRO 181 HG3 0.11 0.04 -0.16 -0.04 2.03 1.99 5xiaA1 PRO 181 HD2 0.16 0.06 0.04 -0.04 3.68 3.90 5xiaA1 PRO 181 HD3 0.13 0.30 -0.10 -0.04 3.65 3.94 5xiaA1 LYS 182 H 0.08 0.42 0.03 -0.55 8.42 8.39 5xiaA1 LYS 182 HA -0.07 0.00 0.52 -0.75 4.32 4.02 5xiaA1 LYS 182 HB2 -0.37 0.03 -0.14 -0.04 1.87 1.35 5xiaA1 LYS 182 HB3 0.30 -0.02 -0.13 -0.04 1.79 1.90 5xiaA1 LYS 182 HG2 -0.07 0.07 -0.21 -0.04 1.46 1.21 5xiaA1 LYS 182 HG3 -0.41 -0.08 0.10 -0.04 1.46 1.03 5xiaA1 LYS 182 HD2 -0.71 -0.13 -0.04 -0.04 1.69 0.77 5xiaA1 LYS 182 HD3 0.34 0.04 -0.05 -0.04 1.68 1.97 5xiaA1 LYS 182 HE2 -0.09 0.32 0.24 -0.04 2.99 3.42 5xiaA1 LYS 182 HE3 -0.31 -0.20 0.04 -0.04 2.99 2.48 5xiaA1 PRO 183 HA -0.06 0.04 0.55 -0.51 4.44 4.47 5xiaA1 PRO 183 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.17 5xiaA1 PRO 183 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 5xiaA1 PRO 183 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 5xiaA1 PRO 183 HG3 0.00 -0.02 -0.02 -0.04 2.03 1.95 5xiaA1 PRO 183 HD2 -0.08 0.07 0.26 -0.04 3.68 3.89 5xiaA1 PRO 183 HD3 0.02 0.13 0.14 -0.04 3.65 3.89 5xiaA1 ASN 184 H -0.06 0.31 0.03 -0.55 8.53 8.26 5xiaA1 ASN 184 HA -0.08 0.08 0.22 -0.75 4.76 4.23 5xiaA1 ASN 184 HB2 -0.05 0.11 0.07 -0.04 2.88 2.97 5xiaA1 ASN 184 HB3 -0.05 0.11 -0.22 -0.04 2.79 2.59 5xiaA1 ASN 184 HD21 -0.02 0.05 -0.07 -0.04 7.03 6.95 5xiaA1 ASN 184 HD22 -0.03 -0.01 -0.15 -0.04 7.74 7.50 5xiaA1 GLU 185 H -0.05 0.60 -0.04 -0.55 8.60 8.56 5xiaA1 GLU 185 HA -0.01 0.01 0.23 -0.75 4.29 3.76 5xiaA1 GLU 185 HB2 0.00 -0.02 -0.27 -0.04 2.09 1.76 5xiaA1 GLU 185 HB3 0.00 0.04 0.21 -0.04 1.99 2.20 5xiaA1 GLU 185 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 5xiaA1 GLU 185 HG3 0.06 -0.11 0.01 -0.04 2.34 2.26 5xiaA1 PRO 186 HA -0.01 -0.00 0.32 -0.51 4.44 4.23 5xiaA1 PRO 186 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 5xiaA1 PRO 186 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 5xiaA1 PRO 186 HG2 -0.09 0.14 -0.05 -0.04 2.03 1.98 5xiaA1 PRO 186 HG3 0.01 -0.04 -0.04 -0.04 2.03 1.92 5xiaA1 PRO 186 HD2 -0.07 0.20 0.22 -0.04 3.68 3.99 5xiaA1 PRO 186 HD3 0.23 0.04 0.22 -0.04 3.65 4.10 5xiaA1 ARG 187 H -0.11 0.27 -0.13 -0.55 8.46 7.94 5xiaA1 ARG 187 HA -0.12 0.12 0.56 -0.75 4.34 4.15 5xiaA1 ARG 187 HB2 -0.20 0.05 -0.39 -0.04 1.90 1.31 5xiaA1 ARG 187 HB3 -0.20 -0.08 -0.17 -0.04 1.80 1.31 5xiaA1 ARG 187 HG2 -0.20 0.22 -0.22 -0.04 1.67 1.44 5xiaA1 ARG 187 HG3 -0.25 -0.05 -0.62 -0.04 1.67 0.71 5xiaA1 ARG 187 HD2 -0.11 -0.02 -0.23 -0.04 3.22 2.82 5xiaA1 ARG 187 HD3 -0.13 0.14 -0.18 -0.04 3.22 3.02 5xiaA1 GLY 188 H -0.16 0.07 0.01 -0.55 8.43 7.80 5xiaA1 GLY 188 HA2 -0.09 0.03 0.41 -0.51 4.01 3.86 5xiaA1 GLY 188 HA3 -0.13 0.00 0.40 -0.51 4.01 3.77 5xiaA1 ASP 189 H -0.18 0.36 0.02 -0.55 8.40 8.05 5xiaA1 ASP 189 HA -0.10 0.30 0.87 -0.75 4.63 4.95 5xiaA1 ASP 189 HB2 -0.13 -0.08 0.02 -0.04 2.71 2.48 5xiaA1 ASP 189 HB3 -0.10 0.01 -0.14 -0.04 2.70 2.43 5xiaA1 ILE 190 H -0.13 0.76 0.10 -0.55 8.25 8.42 5xiaA1 ILE 190 HA -0.37 0.16 0.82 -0.75 4.18 4.04 5xiaA1 ILE 190 HB -0.11 0.22 -0.19 -0.04 1.89 1.77 5xiaA1 ILE 190 HG12 -0.24 0.01 -0.32 -0.04 1.49 0.89 5xiaA1 ILE 190 HG13 -0.16 -0.16 -0.53 -0.04 1.21 0.32 5xiaA1 ILE 190 HG23 -0.18 0.05 -0.11 -0.04 0.93 0.64 5xiaA1 ILE 190 HD13 -0.07 -0.03 -0.50 -0.04 0.88 0.24 5xiaA1 PHE 191 H -0.40 0.55 0.18 -0.55 8.34 8.13 5xiaA1 PHE 191 HA -0.09 0.02 0.42 -0.75 4.62 4.21 5xiaA1 PHE 191 HB2 -0.11 0.00 -0.03 -0.04 3.15 2.97 5xiaA1 PHE 191 HB3 -0.09 -0.04 -0.05 -0.04 3.06 2.83 5xiaA1 PHE 191 HD2 -0.05 -0.02 -0.15 -0.04 7.28 7.02 5xiaA1 PHE 191 HE2 -0.02 0.04 -0.09 -0.04 7.38 7.27 5xiaA1 PHE 191 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.13 5xiaA1 LEU 192 H 0.05 0.06 0.09 -0.55 8.37 8.02 5xiaA1 LEU 192 HA 0.06 -0.08 0.24 -0.75 4.35 3.82 5xiaA1 LEU 192 HB2 -0.05 0.18 0.15 -0.04 1.64 1.88 5xiaA1 LEU 192 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.50 5xiaA1 LEU 192 HG -0.20 -0.07 -0.38 -0.04 1.64 0.96 5xiaA1 LEU 192 HD13 -0.64 0.01 -0.11 -0.04 0.93 0.14 5xiaA1 LEU 192 HD23 -0.15 0.03 -0.09 -0.04 0.89 0.64 5xiaA1 PRO 193 HA -0.04 0.27 0.06 -0.51 4.44 4.23 5xiaA1 PRO 193 HB2 -0.12 -0.04 -0.10 -0.04 2.28 1.97 5xiaA1 PRO 193 HB3 -0.12 0.27 0.11 -0.04 2.02 2.23 5xiaA1 PRO 193 HG2 -0.94 -0.09 0.01 -0.04 2.03 0.96 5xiaA1 PRO 193 HG3 -0.37 0.08 0.04 -0.04 2.03 1.74 5xiaA1 PRO 193 HD2 -0.46 -0.03 0.16 -0.04 3.68 3.31 5xiaA1 PRO 193 HD3 -0.15 0.12 0.14 -0.04 3.65 3.72 5xiaA1 THR 194 H 0.12 0.06 -0.23 -0.55 8.28 7.68 5xiaA1 THR 194 HA 0.12 0.26 0.61 -0.75 4.39 4.63 5xiaA1 THR 194 HB 0.13 -0.03 0.10 -0.04 4.32 4.48 5xiaA1 THR 194 HG23 0.10 0.05 -0.17 -0.04 1.22 1.16 5xiaA1 VAL 195 H 0.12 0.18 0.06 -0.55 8.24 8.05 5xiaA1 VAL 195 HA 0.10 0.14 0.40 -0.75 4.13 4.02 5xiaA1 VAL 195 HB 0.08 -0.08 0.14 -0.04 2.12 2.21 5xiaA1 VAL 195 HG13 0.05 0.08 -0.12 -0.04 0.97 0.94 5xiaA1 VAL 195 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 5xiaA1 GLY 196 H 0.08 0.08 -0.17 -0.55 8.43 7.88 5xiaA1 GLY 196 HA2 0.03 0.13 0.30 -0.51 4.01 3.96 5xiaA1 GLY 196 HA3 -0.02 0.07 0.22 -0.51 4.01 3.77 5xiaA1 HIS 197 H 0.18 0.02 -0.25 -0.55 8.41 7.81 5xiaA1 HIS 197 HA 0.07 0.06 0.35 -0.75 4.63 4.36 5xiaA1 HIS 197 HB2 0.05 -0.07 -0.02 -0.04 3.26 3.18 5xiaA1 HIS 197 HB3 0.05 0.01 0.04 -0.04 3.20 3.26 5xiaA1 HIS 197 HD2 0.05 0.02 0.01 -0.04 6.97 7.01 5xiaA1 HIS 197 HE1 0.03 0.05 -0.04 -0.04 7.75 7.75 5xiaA1 GLY 198 H 0.16 0.52 -0.24 -0.55 8.43 8.32 5xiaA1 GLY 198 HA2 0.12 -0.01 0.40 -0.51 4.01 4.01 5xiaA1 GLY 198 HA3 0.11 0.08 0.24 -0.51 4.01 3.93 5xiaA1 LEU 199 H 0.09 0.58 -0.05 -0.55 8.37 8.44 5xiaA1 LEU 199 HA 0.06 0.07 0.39 -0.75 4.35 4.12 5xiaA1 LEU 199 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 5xiaA1 LEU 199 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 5xiaA1 LEU 199 HG 0.06 0.03 -0.05 -0.04 1.64 1.64 5xiaA1 LEU 199 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.74 5xiaA1 LEU 199 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 5xiaA1 ALA 200 H 0.07 0.52 -0.11 -0.55 8.40 8.33 5xiaA1 ALA 200 HA 0.04 0.05 0.41 -0.75 4.34 4.08 5xiaA1 ALA 200 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 5xiaA1 PHE 201 H 0.24 0.51 -0.19 -0.55 8.34 8.36 5xiaA1 PHE 201 HA 0.02 -0.02 0.42 -0.75 4.62 4.29 5xiaA1 PHE 201 HB2 0.06 -0.08 0.09 -0.04 3.15 3.18 5xiaA1 PHE 201 HB3 0.06 0.16 0.17 -0.04 3.06 3.40 5xiaA1 PHE 201 HD2 0.04 0.04 -0.09 -0.04 7.28 7.22 5xiaA1 PHE 201 HE2 0.05 0.03 -0.07 -0.04 7.38 7.34 5xiaA1 PHE 201 HZ 0.06 -0.01 -0.41 -0.04 7.32 6.93 5xiaA1 ILE 202 H 0.18 0.54 -0.14 -0.55 8.25 8.28 5xiaA1 ILE 202 HA -0.07 -0.08 0.32 -0.75 4.18 3.60 5xiaA1 ILE 202 HB 0.03 0.14 0.11 -0.04 1.89 2.14 5xiaA1 ILE 202 HG12 0.13 -0.12 -0.07 -0.04 1.49 1.39 5xiaA1 ILE 202 HG13 0.21 0.11 0.02 -0.04 1.21 1.52 5xiaA1 ILE 202 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 5xiaA1 ILE 202 HD13 -0.02 0.06 -0.23 -0.04 0.88 0.65 5xiaA1 GLU 203 H -0.02 0.34 -0.33 -0.55 8.60 8.04 5xiaA1 GLU 203 HA -0.05 0.07 0.47 -0.75 4.29 4.03 5xiaA1 GLU 203 HB2 -0.02 0.18 0.12 -0.04 2.09 2.34 5xiaA1 GLU 203 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 5xiaA1 GLU 203 HG2 0.00 0.20 0.07 -0.04 2.34 2.57 5xiaA1 GLU 203 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.24 5xiaA1 GLN 204 H -0.17 0.49 -0.31 -0.55 8.47 7.94 5xiaA1 GLN 204 HA -0.10 0.08 0.59 -0.75 4.36 4.18 5xiaA1 GLN 204 HB2 -0.27 0.14 0.09 -0.04 2.15 2.07 5xiaA1 GLN 204 HB3 -0.13 -0.11 0.11 -0.04 2.02 1.85 5xiaA1 GLN 204 HG2 -0.06 0.25 0.02 -0.04 2.40 2.58 5xiaA1 GLN 204 HG3 -0.04 -0.12 -0.01 -0.04 2.39 2.18 5xiaA1 GLN 204 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.80 5xiaA1 GLN 204 HE22 -0.02 0.05 -0.07 -0.04 7.69 7.62 5xiaA1 LEU 205 H -0.18 0.38 -0.28 -0.55 8.37 7.74 5xiaA1 LEU 205 HA -0.19 -0.04 0.61 -0.75 4.35 3.98 5xiaA1 LEU 205 HB2 -0.13 0.50 0.20 -0.04 1.64 2.17 5xiaA1 LEU 205 HB3 -0.08 -0.24 -0.02 -0.04 1.64 1.25 5xiaA1 LEU 205 HG -0.43 0.14 -0.03 -0.04 1.64 1.28 5xiaA1 LEU 205 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 5xiaA1 LEU 205 HD23 -0.32 -0.03 -0.05 -0.04 0.89 0.46 5xiaA1 GLU 206 H -0.15 0.10 0.19 -0.55 8.60 8.19 5xiaA1 GLU 206 HA -0.19 0.17 0.40 -0.75 4.29 3.92 5xiaA1 GLU 206 HB2 -0.22 0.01 0.13 -0.04 2.09 1.97 5xiaA1 GLU 206 HB3 -0.59 -0.04 0.06 -0.04 1.99 1.37 5xiaA1 GLU 206 HG2 -0.50 0.03 -0.07 -0.04 2.34 1.76 5xiaA1 GLU 206 HG3 -0.21 0.01 0.05 -0.04 2.34 2.16 5xiaA1 HIS 207 H -0.12 0.04 -0.03 -0.55 8.41 7.75 5xiaA1 HIS 207 HA 0.00 0.31 0.94 -0.75 4.63 5.13 5xiaA1 HIS 207 HB2 0.02 -0.03 0.09 -0.04 3.26 3.31 5xiaA1 HIS 207 HB3 0.02 0.06 0.14 -0.04 3.20 3.38 5xiaA1 HIS 207 HD2 0.00 0.02 0.11 -0.04 6.97 7.06 5xiaA1 HIS 207 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 5xiaA1 GLY 208 H -0.02 0.33 -0.42 -0.55 8.43 7.78 5xiaA1 GLY 208 HA2 0.04 -0.02 0.24 -0.51 4.01 3.76 5xiaA1 GLY 208 HA3 -0.01 0.27 0.29 -0.51 4.01 4.05 5xiaA1 ASP 209 H 0.06 0.03 -0.49 -0.55 8.40 7.46 5xiaA1 ASP 209 HA 0.08 0.09 0.42 -0.75 4.63 4.47 5xiaA1 ASP 209 HB2 0.06 0.03 0.07 -0.04 2.71 2.82 5xiaA1 ASP 209 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 5xiaA1 ILE 210 H 0.14 0.34 -0.08 -0.55 8.25 8.10 5xiaA1 ILE 210 HA 0.24 0.23 0.86 -0.75 4.18 4.75 5xiaA1 ILE 210 HB 0.13 -0.01 0.32 -0.04 1.89 2.29 5xiaA1 ILE 210 HG12 0.10 -0.01 0.09 -0.04 1.49 1.63 5xiaA1 ILE 210 HG13 0.13 -0.03 -0.07 -0.04 1.21 1.21 5xiaA1 ILE 210 HG23 0.06 0.00 -0.02 -0.04 0.93 0.93 5xiaA1 ILE 210 HD13 0.05 0.01 0.10 -0.04 0.88 1.00 5xiaA1 VAL 211 H 0.15 0.53 -0.36 -0.55 8.24 8.01 5xiaA1 VAL 211 HA 0.18 0.21 0.92 -0.75 4.13 4.69 5xiaA1 VAL 211 HB 0.08 -0.01 0.11 -0.04 2.12 2.27 5xiaA1 VAL 211 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.93 5xiaA1 VAL 211 HG23 0.15 -0.02 -0.18 -0.04 0.95 0.86 5xiaA1 GLY 212 H -0.13 0.60 0.34 -0.55 8.43 8.70 5xiaA1 GLY 212 HA2 -0.48 0.16 0.76 -0.51 4.01 3.94 5xiaA1 GLY 212 HA3 -1.80 0.06 0.38 -0.51 4.01 2.14 5xiaA1 LEU 213 H -0.25 0.73 0.43 -0.55 8.37 8.73 5xiaA1 LEU 213 HA 0.02 0.14 1.19 -0.75 4.35 4.95 5xiaA1 LEU 213 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 5xiaA1 LEU 213 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 5xiaA1 LEU 213 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 5xiaA1 LEU 213 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 5xiaA1 LEU 213 HD23 0.06 0.00 -0.24 -0.04 0.89 0.67 5xiaA1 ASN 214 H 0.09 0.69 0.10 -0.55 8.53 8.87 5xiaA1 ASN 214 HA 0.13 0.25 0.45 -0.75 4.76 4.83 5xiaA1 ASN 214 HB2 0.16 0.01 -0.36 -0.04 2.88 2.65 5xiaA1 ASN 214 HB3 0.12 -0.00 -0.32 -0.04 2.79 2.55 5xiaA1 ASN 214 HD21 0.16 -0.05 -0.26 -0.04 7.03 6.84 5xiaA1 ASN 214 HD22 0.10 -0.03 -0.21 -0.04 7.74 7.55 5xiaA1 PRO 215 HA 0.13 0.08 0.51 -0.51 4.44 4.65 5xiaA1 PRO 215 HB2 0.29 -0.01 -0.10 -0.04 2.28 2.42 5xiaA1 PRO 215 HB3 0.14 -0.06 0.04 -0.04 2.02 2.10 5xiaA1 PRO 215 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 5xiaA1 PRO 215 HG3 0.03 0.01 -0.02 -0.04 2.03 2.01 5xiaA1 PRO 215 HD2 0.02 0.30 0.22 -0.04 3.68 4.18 5xiaA1 PRO 215 HD3 0.05 0.14 -0.25 -0.04 3.65 3.55 5xiaA1 GLU 216 H 0.05 0.20 0.22 -0.55 8.60 8.51 5xiaA1 GLU 216 HA -0.15 0.43 1.03 -0.75 4.29 4.85 5xiaA1 GLU 216 HB2 -0.40 0.13 -0.01 -0.04 2.09 1.77 5xiaA1 GLU 216 HB3 -1.05 0.03 0.11 -0.04 1.99 1.04 5xiaA1 GLU 216 HG2 -0.45 -0.37 -0.13 -0.04 2.34 1.36 5xiaA1 GLU 216 HG3 -0.30 0.03 -0.05 -0.04 2.34 1.98 5xiaA1 THR 217 H -0.50 0.47 0.22 -0.55 8.28 7.93 5xiaA1 THR 217 HA -1.95 0.06 0.42 -0.75 4.39 2.17 5xiaA1 THR 217 HB -0.30 -0.07 0.10 -0.04 4.32 4.01 5xiaA1 THR 217 HG23 -0.27 -0.00 -0.03 -0.04 1.22 0.88 5xiaA1 GLY 218 H -0.22 0.14 -0.15 -0.55 8.43 7.65 5xiaA1 GLY 218 HA2 -0.09 0.04 0.32 -0.51 4.01 3.77 5xiaA1 GLY 218 HA3 -0.07 0.05 0.15 -0.51 4.01 3.63 5xiaA1 HIS 219 H -0.03 0.07 -0.37 -0.55 8.41 7.54 5xiaA1 HIS 219 HA -0.04 0.12 0.46 -0.75 4.63 4.42 5xiaA1 HIS 219 HB2 0.00 -0.00 0.20 -0.04 3.26 3.42 5xiaA1 HIS 219 HB3 0.02 0.11 0.12 -0.04 3.20 3.41 5xiaA1 HIS 219 HD2 -0.14 -0.13 -0.09 -0.04 6.97 6.56 5xiaA1 HIS 219 HE1 -0.57 -0.00 -0.12 -0.04 7.75 7.01 5xiaA1 GLU 220 H 0.12 0.39 -0.04 -0.55 8.60 8.53 5xiaA1 GLU 220 HA 0.12 0.06 0.32 -0.75 4.29 4.03 5xiaA1 GLU 220 HB2 0.30 0.05 0.03 -0.04 2.09 2.43 5xiaA1 GLU 220 HB3 0.16 -0.08 -0.06 -0.04 1.99 1.97 5xiaA1 GLU 220 HG2 0.27 0.12 0.08 -0.04 2.34 2.76 5xiaA1 GLU 220 HG3 0.28 0.01 0.01 -0.04 2.34 2.60 5xiaA1 GLN 221 H 0.02 0.41 -0.24 -0.55 8.47 8.11 5xiaA1 GLN 221 HA 0.02 0.05 0.54 -0.75 4.36 4.22 5xiaA1 GLN 221 HB2 -0.04 0.03 0.13 -0.04 2.15 2.24 5xiaA1 GLN 221 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 5xiaA1 GLN 221 HG2 0.03 0.06 0.07 -0.04 2.40 2.52 5xiaA1 GLN 221 HG3 -0.00 0.22 0.14 -0.04 2.39 2.71 5xiaA1 GLN 221 HE21 0.01 -0.04 0.07 -0.04 6.97 6.97 5xiaA1 GLN 221 HE22 0.07 -0.10 0.09 -0.04 7.69 7.71 5xiaA1 MET 222 H 0.01 0.51 -0.25 -0.55 8.47 8.19 5xiaA1 MET 222 HA -0.02 0.03 0.53 -0.75 4.52 4.31 5xiaA1 MET 222 HB2 -0.00 0.24 0.23 -0.04 2.15 2.58 5xiaA1 MET 222 HB3 -0.02 -0.04 0.06 -0.04 2.03 1.98 5xiaA1 MET 222 HG2 -0.05 0.18 0.11 -0.04 2.63 2.83 5xiaA1 MET 222 HG3 -0.04 -0.03 0.06 -0.04 2.56 2.51 5xiaA1 MET 222 HE3 -0.04 0.03 -0.01 -0.04 2.10 2.04 5xiaA1 ALA 223 H 0.02 0.29 -0.24 -0.55 8.40 7.93 5xiaA1 ALA 223 HA 0.01 0.16 0.70 -0.75 4.34 4.46 5xiaA1 ALA 223 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 5xiaA1 GLY 224 H 0.01 0.30 -0.30 -0.55 8.43 7.89 5xiaA1 GLY 224 HA2 -0.00 0.08 0.32 -0.51 4.01 3.89 5xiaA1 GLY 224 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 5xiaA1 LEU 225 H 0.03 0.32 -0.09 -0.55 8.37 8.09 5xiaA1 LEU 225 HA -0.00 0.11 0.58 -0.75 4.35 4.28 5xiaA1 LEU 225 HB2 0.07 0.06 -0.05 -0.04 1.64 1.67 5xiaA1 LEU 225 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.56 5xiaA1 LEU 225 HG 0.04 0.04 -0.21 -0.04 1.64 1.47 5xiaA1 LEU 225 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 5xiaA1 LEU 225 HD23 0.03 0.03 -0.13 -0.04 0.89 0.77 5xiaA1 ASN 226 H -0.04 0.19 0.10 -0.55 8.53 8.22 5xiaA1 ASN 226 HA -0.04 0.07 0.59 -0.75 4.76 4.63 5xiaA1 ASN 226 HB2 -0.29 0.14 0.08 -0.04 2.88 2.77 5xiaA1 ASN 226 HB3 -0.40 -0.01 0.18 -0.04 2.79 2.52 5xiaA1 ASN 226 HD21 -0.25 0.04 -0.01 -0.04 7.03 6.77 5xiaA1 ASN 226 HD22 -0.33 0.08 0.01 -0.04 7.74 7.46 5xiaA1 PHE 227 H 0.17 0.24 0.14 -0.55 8.34 8.34 5xiaA1 PHE 227 HA 0.02 0.05 0.33 -0.75 4.62 4.28 5xiaA1 PHE 227 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 5xiaA1 PHE 227 HB3 0.04 -0.01 0.13 -0.04 3.06 3.18 5xiaA1 PHE 227 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.21 5xiaA1 PHE 227 HE2 -0.00 0.03 -0.26 -0.04 7.38 7.11 5xiaA1 PHE 227 HZ -0.08 0.15 -0.15 -0.04 7.32 7.20 5xiaA1 THR 228 H 0.10 0.10 -0.09 -0.55 8.28 7.84 5xiaA1 THR 228 HA -0.13 0.12 0.36 -0.75 4.39 3.98 5xiaA1 THR 228 HB 0.08 -0.04 -0.04 -0.04 4.32 4.28 5xiaA1 THR 228 HG23 0.08 0.05 -0.14 -0.04 1.22 1.17 5xiaA1 HIS 229 H 0.07 0.04 -0.32 -0.55 8.41 7.65 5xiaA1 HIS 229 HA -0.05 0.13 0.41 -0.75 4.63 4.37 5xiaA1 HIS 229 HB2 -0.04 0.03 0.12 -0.04 3.26 3.33 5xiaA1 HIS 229 HB3 -0.06 0.03 -0.01 -0.04 3.20 3.12 5xiaA1 HIS 229 HD2 -0.07 -0.06 -0.11 -0.04 6.97 6.68 5xiaA1 HIS 229 HE1 -0.11 0.04 -0.01 -0.04 7.75 7.63 5xiaA1 GLY 230 H 0.01 0.48 -0.10 -0.55 8.43 8.27 5xiaA1 GLY 230 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 5xiaA1 GLY 230 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 5xiaA1 ILE 231 H -0.26 0.46 -0.12 -0.55 8.25 7.78 5xiaA1 ILE 231 HA -0.11 0.02 0.51 -0.75 4.18 3.85 5xiaA1 ILE 231 HB -0.26 0.06 0.05 -0.04 1.89 1.70 5xiaA1 ILE 231 HG12 -0.46 -0.02 0.06 -0.04 1.49 1.02 5xiaA1 ILE 231 HG13 -0.19 0.10 -0.02 -0.04 1.21 1.06 5xiaA1 ILE 231 HG23 -0.73 0.01 -0.04 -0.04 0.93 0.13 5xiaA1 ILE 231 HD13 -0.29 0.00 -0.05 -0.04 0.88 0.51 5xiaA1 ALA 232 H -0.01 0.38 -0.24 -0.55 8.40 7.98 5xiaA1 ALA 232 HA 0.32 0.06 0.35 -0.75 4.34 4.31 5xiaA1 ALA 232 HB3 0.16 0.03 0.11 -0.04 1.41 1.67 5xiaA1 GLN 233 H 0.03 0.30 -0.29 -0.55 8.47 7.97 5xiaA1 GLN 233 HA 0.10 0.08 0.44 -0.75 4.36 4.23 5xiaA1 GLN 233 HB2 -0.06 0.01 0.05 -0.04 2.15 2.11 5xiaA1 GLN 233 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 5xiaA1 GLN 233 HG2 0.15 0.01 -0.11 -0.04 2.40 2.41 5xiaA1 GLN 233 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 5xiaA1 GLN 233 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 5xiaA1 GLN 233 HE22 0.12 0.06 -0.05 -0.04 7.69 7.78 5xiaA1 ALA 234 H 0.06 0.39 -0.21 -0.55 8.40 8.10 5xiaA1 ALA 234 HA 0.09 0.03 0.30 -0.75 4.34 4.01 5xiaA1 ALA 234 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 5xiaA1 LEU 235 H 0.14 0.90 -0.05 -0.55 8.37 8.82 5xiaA1 LEU 235 HA 0.18 -0.07 0.44 -0.75 4.35 4.15 5xiaA1 LEU 235 HB2 0.13 0.12 0.08 -0.04 1.64 1.92 5xiaA1 LEU 235 HB3 0.39 0.06 0.11 -0.04 1.64 2.16 5xiaA1 LEU 235 HG 0.27 0.10 -0.18 -0.04 1.64 1.80 5xiaA1 LEU 235 HD13 0.17 -0.03 -0.22 -0.04 0.93 0.80 5xiaA1 LEU 235 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 5xiaA1 TRP 236 H 0.38 0.48 -0.14 -0.55 7.97 8.14 5xiaA1 TRP 236 HA -0.01 0.01 0.33 -0.75 4.62 4.19 5xiaA1 TRP 236 HB2 -0.13 0.02 0.14 -0.04 3.23 3.23 5xiaA1 TRP 236 HB3 -0.03 0.07 0.15 -0.04 3.23 3.38 5xiaA1 TRP 236 HD1 -0.19 0.02 0.05 -0.04 7.22 7.06 5xiaA1 TRP 236 HE1 -0.09 -0.01 0.00 -0.04 10.20 10.06 5xiaA1 TRP 236 HE3 -0.03 0.11 -0.05 -0.04 7.59 7.58 5xiaA1 TRP 236 HZ2 -0.05 -0.02 -0.01 -0.04 7.44 7.31 5xiaA1 TRP 236 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.97 5xiaA1 TRP 236 HH2 -0.03 -0.05 -0.03 -0.04 7.19 7.04 5xiaA1 ALA 237 H 0.20 0.35 -0.35 -0.55 8.40 8.06 5xiaA1 ALA 237 HA -0.31 0.07 0.58 -0.75 4.34 3.93 5xiaA1 ALA 237 HB3 0.07 -0.02 0.06 -0.04 1.41 1.47 5xiaA1 GLU 238 H 0.05 0.47 -0.48 -0.55 8.60 8.10 5xiaA1 GLU 238 HA 0.11 0.01 0.38 -0.75 4.29 4.03 5xiaA1 GLU 238 HB2 0.01 0.14 -0.05 -0.04 2.09 2.15 5xiaA1 GLU 238 HB3 0.08 -0.06 0.19 -0.04 1.99 2.15 5xiaA1 GLU 238 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 5xiaA1 GLU 238 HG3 -0.06 0.10 -0.18 -0.04 2.34 2.16 5xiaA1 LYS 239 H 0.09 0.45 0.04 -0.55 8.42 8.45 5xiaA1 LYS 239 HA -0.06 0.29 0.87 -0.75 4.32 4.67 5xiaA1 LYS 239 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.77 5xiaA1 LYS 239 HB3 -0.17 -0.21 0.22 -0.04 1.79 1.59 5xiaA1 LYS 239 HG2 -0.02 0.32 -0.44 -0.04 1.46 1.28 5xiaA1 LYS 239 HG3 -0.04 -0.11 -0.05 -0.04 1.46 1.22 5xiaA1 LYS 239 HD2 -0.28 -0.13 0.25 -0.04 1.69 1.49 5xiaA1 LYS 239 HD3 -0.09 0.15 0.11 -0.04 1.68 1.80 5xiaA1 LYS 239 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 5xiaA1 LYS 239 HE3 -0.04 -0.16 0.03 -0.04 2.99 2.77 5xiaA1 LEU 240 H 0.19 0.17 -0.12 -0.55 8.37 8.06 5xiaA1 LEU 240 HA 0.10 0.08 0.71 -0.75 4.35 4.48 5xiaA1 LEU 240 HB2 0.07 -0.10 -0.15 -0.04 1.64 1.42 5xiaA1 LEU 240 HB3 0.18 0.04 0.06 -0.04 1.64 1.89 5xiaA1 LEU 240 HG -0.07 0.05 -0.15 -0.04 1.64 1.43 5xiaA1 LEU 240 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.83 5xiaA1 LEU 240 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 5xiaA1 PHE 241 H 0.29 0.32 0.21 -0.55 8.34 8.61 5xiaA1 PHE 241 HA 0.18 0.13 0.53 -0.75 4.62 4.70 5xiaA1 PHE 241 HB2 0.13 0.03 -0.01 -0.04 3.15 3.26 5xiaA1 PHE 241 HB3 0.13 -0.02 -0.15 -0.04 3.06 2.98 5xiaA1 PHE 241 HD2 0.10 -0.07 -0.46 -0.04 7.28 6.81 5xiaA1 PHE 241 HE2 0.07 0.14 -0.26 -0.04 7.38 7.28 5xiaA1 PHE 241 HZ 0.06 0.16 -0.18 -0.04 7.32 7.32 5xiaA1 HIS 242 H 0.30 0.38 0.15 -0.55 8.41 8.68 5xiaA1 HIS 242 HA 0.28 0.15 0.43 -0.75 4.63 4.74 5xiaA1 HIS 242 HB2 0.15 0.09 -0.34 -0.04 3.26 3.12 5xiaA1 HIS 242 HB3 0.10 -0.08 -0.15 -0.04 3.20 3.02 5xiaA1 HIS 242 HD2 0.07 0.12 0.05 -0.04 6.97 7.16 5xiaA1 HIS 242 HE1 -0.56 -0.12 -0.16 -0.04 7.75 6.87 5xiaA1 ILE 243 H -0.64 0.34 0.13 -0.55 8.25 7.53 5xiaA1 ILE 243 HA -0.05 0.17 0.58 -0.75 4.18 4.13 5xiaA1 ILE 243 HB -0.46 0.08 -0.38 -0.04 1.89 1.08 5xiaA1 ILE 243 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.27 5xiaA1 ILE 243 HG13 0.03 0.04 0.07 -0.04 1.21 1.31 5xiaA1 ILE 243 HG23 -0.26 0.04 -0.12 -0.04 0.93 0.55 5xiaA1 ILE 243 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.58 5xiaA1 ASP 244 H -0.02 0.61 0.22 -0.55 8.40 8.66 5xiaA1 ASP 244 HA -0.00 0.23 0.74 -0.75 4.63 4.85 5xiaA1 ASP 244 HB2 -0.09 -0.01 0.12 -0.04 2.71 2.68 5xiaA1 ASP 244 HB3 -0.08 -0.07 -0.03 -0.04 2.70 2.48 5xiaA1 LEU 245 H -0.28 0.86 0.39 -0.55 8.37 8.78 5xiaA1 LEU 245 HA -0.20 -0.02 0.90 -0.75 4.35 4.29 5xiaA1 LEU 245 HB2 -0.64 0.12 0.04 -0.04 1.64 1.12 5xiaA1 LEU 245 HB3 -0.67 -0.04 -0.04 -0.04 1.64 0.86 5xiaA1 LEU 245 HG -0.40 0.06 -0.22 -0.04 1.64 1.03 5xiaA1 LEU 245 HD13 -0.60 0.03 -0.13 -0.04 0.93 0.19 5xiaA1 LEU 245 HD23 -0.29 -0.00 -0.09 -0.04 0.89 0.47 5xiaA1 ASN 246 H 0.03 0.23 0.24 -0.55 8.53 8.47 5xiaA1 ASN 246 HA 0.13 0.12 0.31 -0.75 4.76 4.56 5xiaA1 ASN 246 HB2 0.03 0.14 0.11 -0.04 2.88 3.12 5xiaA1 ASN 246 HB3 0.04 0.18 -0.25 -0.04 2.79 2.72 5xiaA1 ASN 246 HD21 -0.12 -0.15 -0.02 -0.04 7.03 6.70 5xiaA1 ASN 246 HD22 -0.05 0.49 0.19 -0.04 7.74 8.32 5xiaA1 GLY 247 H 0.01 0.55 -0.04 -0.55 8.43 8.41 5xiaA1 GLY 247 HA2 -0.03 0.14 0.86 -0.51 4.01 4.46 5xiaA1 GLY 247 HA3 -0.02 0.07 0.10 -0.51 4.01 3.65 5xiaA1 GLN 248 H -0.05 0.20 0.17 -0.55 8.47 8.24 5xiaA1 GLN 248 HA -0.10 0.09 0.73 -0.75 4.36 4.34 5xiaA1 GLN 248 HB2 -0.08 -0.09 -0.21 -0.04 2.15 1.73 5xiaA1 GLN 248 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 5xiaA1 GLN 248 HG2 -0.07 0.09 -0.04 -0.04 2.40 2.34 5xiaA1 GLN 248 HG3 -0.08 0.04 -0.17 -0.04 2.39 2.14 5xiaA1 GLN 248 HE21 -0.27 0.46 -0.09 -0.04 6.97 7.02 5xiaA1 GLN 248 HE22 -0.13 0.54 -0.03 -0.04 7.69 8.03 5xiaA1 ARG 249 H -0.10 0.24 0.03 -0.55 8.46 8.07 5xiaA1 ARG 249 HA -0.05 0.12 0.91 -0.75 4.34 4.57 5xiaA1 ARG 249 HB2 -0.05 0.02 0.16 -0.04 1.90 1.99 5xiaA1 ARG 249 HB3 -0.03 0.05 0.13 -0.04 1.80 1.91 5xiaA1 ARG 249 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 5xiaA1 ARG 249 HG3 -0.03 -0.17 -0.22 -0.04 1.67 1.21 5xiaA1 ARG 249 HD2 -0.02 0.23 0.07 -0.04 3.22 3.46 5xiaA1 ARG 249 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 5xiaA1 GLY 250 H -0.05 0.09 -0.26 -0.55 8.43 7.67 5xiaA1 GLY 250 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.73 5xiaA1 GLY 250 HA3 -0.03 0.20 0.61 -0.51 4.01 4.27 5xiaA1 ILE 251 H -0.02 0.10 0.11 -0.55 8.25 7.89 5xiaA1 ILE 251 HA -0.03 0.14 0.66 -0.75 4.18 4.20 5xiaA1 ILE 251 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 5xiaA1 ILE 251 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.46 5xiaA1 ILE 251 HG13 -0.01 -0.12 0.06 -0.04 1.21 1.10 5xiaA1 ILE 251 HG23 -0.01 0.10 -0.03 -0.04 0.93 0.95 5xiaA1 ILE 251 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 5xiaA1 LYS 252 H -0.05 0.47 0.25 -0.55 8.42 8.53 5xiaA1 LYS 252 HA 0.03 0.04 0.38 -0.75 4.32 4.02 5xiaA1 LYS 252 HB2 0.11 -0.17 0.13 -0.04 1.87 1.90 5xiaA1 LYS 252 HB3 0.01 0.12 -0.07 -0.04 1.79 1.82 5xiaA1 LYS 252 HG2 -0.12 0.02 -0.53 -0.04 1.46 0.78 5xiaA1 LYS 252 HG3 -0.35 0.29 -0.29 -0.04 1.46 1.06 5xiaA1 LYS 252 HD2 -0.21 -0.10 -0.12 -0.04 1.69 1.22 5xiaA1 LYS 252 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 5xiaA1 LYS 252 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 5xiaA1 LYS 252 HE3 -0.05 0.23 -0.09 -0.04 2.99 3.04 5xiaA1 TYR 253 H 0.29 0.07 0.07 -0.55 8.29 8.17 5xiaA1 TYR 253 HA -0.01 0.05 0.30 -0.75 4.56 4.15 5xiaA1 TYR 253 HB2 -0.00 0.03 0.03 -0.04 3.06 3.08 5xiaA1 TYR 253 HB3 0.01 -0.01 0.08 -0.04 2.98 3.03 5xiaA1 TYR 253 HD2 -0.01 0.08 -0.14 -0.04 7.15 7.05 5xiaA1 TYR 253 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.76 5xiaA1 ASP 254 H 0.04 0.13 0.12 -0.55 8.40 8.13 5xiaA1 ASP 254 HA -0.14 0.03 0.42 -0.75 4.63 4.18 5xiaA1 ASP 254 HB2 -0.07 -0.07 -0.06 -0.04 2.71 2.48 5xiaA1 ASP 254 HB3 -0.06 0.06 0.06 -0.04 2.70 2.71 5xiaA1 GLN 255 H -0.25 0.09 0.23 -0.55 8.47 7.99 5xiaA1 GLN 255 HA -0.12 0.15 0.53 -0.75 4.36 4.17 5xiaA1 GLN 255 HB2 -0.21 -0.09 0.26 -0.04 2.15 2.07 5xiaA1 GLN 255 HB3 -0.13 -0.01 -0.00 -0.04 2.02 1.84 5xiaA1 GLN 255 HG2 -0.63 0.04 -0.06 -0.04 2.40 1.70 5xiaA1 GLN 255 HG3 -0.68 0.24 -0.02 -0.04 2.39 1.88 5xiaA1 GLN 255 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 5xiaA1 GLN 255 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 5xiaA1 ASP 256 H -0.10 -0.00 0.06 -0.55 8.40 7.80 5xiaA1 ASP 256 HA -0.06 -0.03 0.40 -0.75 4.63 4.19 5xiaA1 ASP 256 HB2 -0.22 0.28 -0.31 -0.04 2.71 2.42 5xiaA1 ASP 256 HB3 -0.15 -0.18 0.15 -0.04 2.70 2.48 5xiaA1 LEU 257 H -0.03 0.40 0.08 -0.55 8.37 8.27 5xiaA1 LEU 257 HA 0.06 0.19 0.52 -0.75 4.35 4.36 5xiaA1 LEU 257 HB2 0.01 -0.16 -0.20 -0.04 1.64 1.25 5xiaA1 LEU 257 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 5xiaA1 LEU 257 HG -0.04 -0.08 -0.19 -0.04 1.64 1.29 5xiaA1 LEU 257 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.60 5xiaA1 LEU 257 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 5xiaA1 VAL 258 H -0.06 0.15 0.07 -0.55 8.24 7.84 5xiaA1 VAL 258 HA -0.31 0.11 0.39 -0.75 4.13 3.57 5xiaA1 VAL 258 HB -0.96 -0.05 0.01 -0.04 2.12 1.09 5xiaA1 VAL 258 HG13 -0.53 0.06 -0.21 -0.04 0.97 0.25 5xiaA1 VAL 258 HG23 -0.30 0.03 0.01 -0.04 0.95 0.64 5xiaA1 PHE 259 H -0.09 0.21 0.03 -0.55 8.34 7.94 5xiaA1 PHE 259 HA -0.03 -0.06 0.00 -0.75 4.62 3.78 5xiaA1 PHE 259 HB2 0.16 -0.00 -0.21 -0.04 3.15 3.06 5xiaA1 PHE 259 HB3 0.09 0.11 0.04 -0.04 3.06 3.26 5xiaA1 PHE 259 HD2 0.12 0.05 -0.06 -0.04 7.28 7.35 5xiaA1 PHE 259 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 5xiaA1 PHE 259 HZ 0.04 0.10 -0.01 -0.04 7.32 7.42 5xiaA1 GLY 260 H -0.42 0.06 0.01 -0.55 8.43 7.53 5xiaA1 GLY 260 HA2 -0.41 -0.02 0.22 -0.51 4.01 3.29 5xiaA1 GLY 260 HA3 -0.24 0.26 0.55 -0.51 4.01 4.07 5xiaA1 HIS 261 H 0.04 0.51 -0.40 -0.55 8.41 8.02 5xiaA1 HIS 261 HA -0.08 0.20 0.52 -0.75 4.63 4.52 5xiaA1 HIS 261 HB2 -0.05 0.03 -0.02 -0.04 3.26 3.18 5xiaA1 HIS 261 HB3 -0.04 -0.02 0.09 -0.04 3.20 3.19 5xiaA1 HIS 261 HD2 -0.09 0.01 -0.47 -0.04 6.97 6.39 5xiaA1 HIS 261 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 5xiaA1 GLY 262 H -0.04 -0.04 -0.46 -0.55 8.43 7.35 5xiaA1 GLY 262 HA2 -0.03 0.21 0.46 -0.51 4.01 4.13 5xiaA1 GLY 262 HA3 -0.04 -0.28 0.25 -0.51 4.01 3.43 5xiaA1 ASP 263 H -0.05 0.11 0.16 -0.55 8.40 8.08 5xiaA1 ASP 263 HA -0.03 0.11 0.56 -0.75 4.63 4.52 5xiaA1 ASP 263 HB2 -0.02 0.12 0.17 -0.04 2.71 2.94 5xiaA1 ASP 263 HB3 -0.01 -0.05 0.27 -0.04 2.70 2.87 5xiaA1 LEU 264 H -0.05 0.28 0.22 -0.55 8.37 8.28 5xiaA1 LEU 264 HA -0.10 0.08 0.38 -0.75 4.35 3.96 5xiaA1 LEU 264 HB2 -0.07 0.17 0.12 -0.04 1.64 1.81 5xiaA1 LEU 264 HB3 -0.06 -0.06 0.14 -0.04 1.64 1.62 5xiaA1 LEU 264 HG -0.08 -0.05 -0.16 -0.04 1.64 1.30 5xiaA1 LEU 264 HD13 -0.09 0.04 0.05 -0.04 0.93 0.88 5xiaA1 LEU 264 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.78 5xiaA1 THR 265 H 0.00 0.13 0.03 -0.55 8.28 7.89 5xiaA1 THR 265 HA 0.06 0.15 0.40 -0.75 4.39 4.25 5xiaA1 THR 265 HB 0.08 -0.03 0.07 -0.04 4.32 4.40 5xiaA1 THR 265 HG23 0.24 0.03 -0.04 -0.04 1.22 1.41 5xiaA1 SER 266 H 0.07 0.06 -0.25 -0.55 8.46 7.79 5xiaA1 SER 266 HA 0.20 0.05 0.41 -0.75 4.49 4.40 5xiaA1 SER 266 HB2 0.07 0.03 0.09 -0.04 3.95 4.09 5xiaA1 SER 266 HB3 0.06 0.08 0.10 -0.04 3.93 4.12 5xiaA1 ALA 267 H 0.00 0.39 -0.19 -0.55 8.40 8.06 5xiaA1 ALA 267 HA 0.10 -0.04 0.40 -0.75 4.34 4.05 5xiaA1 ALA 267 HB3 -0.42 0.06 0.10 -0.04 1.41 1.11 5xiaA1 PHE 268 H 0.11 0.49 -0.07 -0.55 8.34 8.32 5xiaA1 PHE 268 HA -0.14 0.06 0.40 -0.75 4.62 4.19 5xiaA1 PHE 268 HB2 -0.19 0.02 0.13 -0.04 3.15 3.07 5xiaA1 PHE 268 HB3 -0.26 0.13 0.24 -0.04 3.06 3.13 5xiaA1 PHE 268 HD2 -0.69 -0.01 0.02 -0.04 7.28 6.55 5xiaA1 PHE 268 HE2 -0.73 -0.03 -0.20 -0.04 7.38 6.39 5xiaA1 PHE 268 HZ -0.57 0.05 -0.08 -0.04 7.32 6.68 5xiaA1 PHE 269 H 0.15 0.52 -0.02 -0.55 8.34 8.43 5xiaA1 PHE 269 HA -0.26 0.05 0.42 -0.75 4.62 4.08 5xiaA1 PHE 269 HB2 0.04 0.00 0.12 -0.04 3.15 3.27 5xiaA1 PHE 269 HB3 0.00 -0.04 0.01 -0.04 3.06 2.99 5xiaA1 PHE 269 HD2 0.05 0.02 -0.01 -0.04 7.28 7.30 5xiaA1 PHE 269 HE2 0.17 0.01 -0.03 -0.04 7.38 7.49 5xiaA1 PHE 269 HZ 0.11 0.00 -0.01 -0.04 7.32 7.38 5xiaA1 THR 270 H 0.16 0.41 -0.21 -0.55 8.28 8.09 5xiaA1 THR 270 HA 0.08 -0.00 0.55 -0.75 4.39 4.26 5xiaA1 THR 270 HB 0.35 0.12 0.14 -0.04 4.32 4.89 5xiaA1 THR 270 HG23 0.30 -0.01 -0.12 -0.04 1.22 1.34 5xiaA1 VAL 271 H 0.04 0.66 0.01 -0.55 8.24 8.40 5xiaA1 VAL 271 HA -0.09 0.03 0.42 -0.75 4.13 3.74 5xiaA1 VAL 271 HB -0.11 0.13 0.18 -0.04 2.12 2.27 5xiaA1 VAL 271 HG13 -0.26 -0.00 -0.21 -0.04 0.97 0.46 5xiaA1 VAL 271 HG23 -0.20 0.00 0.01 -0.04 0.95 0.72 5xiaA1 ASP 272 H -0.28 0.56 -0.07 -0.55 8.40 8.07 5xiaA1 ASP 272 HA -0.15 0.00 0.38 -0.75 4.63 4.11 5xiaA1 ASP 272 HB2 -0.63 -0.01 0.09 -0.04 2.71 2.11 5xiaA1 ASP 272 HB3 -0.25 0.04 0.16 -0.04 2.70 2.61 5xiaA1 LEU 273 H -0.05 0.33 -0.23 -0.55 8.37 7.87 5xiaA1 LEU 273 HA -0.15 0.14 0.38 -0.75 4.35 3.96 5xiaA1 LEU 273 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 5xiaA1 LEU 273 HB3 -0.06 0.02 0.14 -0.04 1.64 1.69 5xiaA1 LEU 273 HG -0.48 0.03 -0.08 -0.04 1.64 1.06 5xiaA1 LEU 273 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 5xiaA1 LEU 273 HD23 -0.15 -0.01 -0.25 -0.04 0.89 0.44 5xiaA1 LEU 274 H -0.03 0.49 -0.11 -0.55 8.37 8.18 5xiaA1 LEU 274 HA 0.00 -0.02 0.49 -0.75 4.35 4.06 5xiaA1 LEU 274 HB2 0.08 -0.00 0.14 -0.04 1.64 1.82 5xiaA1 LEU 274 HB3 0.14 0.07 0.00 -0.04 1.64 1.81 5xiaA1 LEU 274 HG -0.01 0.15 0.04 -0.04 1.64 1.78 5xiaA1 LEU 274 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.80 5xiaA1 LEU 274 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.67 5xiaA1 GLU 275 H -0.02 0.58 -0.02 -0.55 8.60 8.60 5xiaA1 GLU 275 HA 0.01 0.10 0.59 -0.75 4.29 4.24 5xiaA1 GLU 275 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.05 5xiaA1 GLU 275 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 5xiaA1 GLU 275 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 5xiaA1 GLU 275 HG3 0.04 -0.08 -0.00 -0.04 2.34 2.26 5xiaA1 ASN 276 H -0.05 0.82 0.16 -0.55 8.53 8.91 5xiaA1 ASN 276 HA -0.02 0.09 0.68 -0.75 4.76 4.75 5xiaA1 ASN 276 HB2 -0.04 0.09 -0.03 -0.04 2.88 2.86 5xiaA1 ASN 276 HB3 -0.02 -0.06 0.00 -0.04 2.79 2.67 5xiaA1 ASN 276 HD21 -0.02 0.05 -0.29 -0.04 7.03 6.72 5xiaA1 ASN 276 HD22 -0.04 -0.08 -0.01 -0.04 7.74 7.57 5xiaA1 GLY 277 H -0.11 0.34 -0.16 -0.55 8.43 7.96 5xiaA1 GLY 277 HA2 -0.30 0.08 0.31 -0.51 4.01 3.59 5xiaA1 GLY 277 HA3 -0.09 0.05 0.34 -0.51 4.01 3.79 5xiaA1 PHE 278 H -0.01 0.16 0.02 -0.55 8.34 7.95 5xiaA1 PHE 278 HA 0.02 0.08 0.55 -0.75 4.62 4.52 5xiaA1 PHE 278 HB2 0.05 0.06 -0.20 -0.04 3.15 3.01 5xiaA1 PHE 278 HB3 0.03 -0.04 -0.09 -0.04 3.06 2.92 5xiaA1 PHE 278 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 5xiaA1 PHE 278 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 5xiaA1 PHE 278 HZ 0.06 -0.05 0.05 -0.04 7.32 7.35 5xiaA1 PRO 279 HA 0.12 0.12 0.24 -0.51 4.44 4.41 5xiaA1 PRO 279 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.19 5xiaA1 PRO 279 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 5xiaA1 PRO 279 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 5xiaA1 PRO 279 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 5xiaA1 PRO 279 HD2 0.19 0.05 0.16 -0.04 3.68 4.04 5xiaA1 PRO 279 HD3 0.12 0.25 0.23 -0.04 3.65 4.20 5xiaA1 ASN 280 H 0.14 0.09 -0.26 -0.55 8.53 7.95 5xiaA1 ASN 280 HA 0.19 0.09 0.69 -0.75 4.76 4.97 5xiaA1 ASN 280 HB2 0.08 0.04 0.05 -0.04 2.88 3.00 5xiaA1 ASN 280 HB3 0.10 -0.01 0.18 -0.04 2.79 3.03 5xiaA1 ASN 280 HD21 0.00 0.38 0.11 -0.04 7.03 7.48 5xiaA1 ASN 280 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 5xiaA1 GLY 281 H 0.17 0.72 -0.26 -0.55 8.43 8.52 5xiaA1 GLY 281 HA2 0.12 0.04 0.34 -0.51 4.01 4.01 5xiaA1 GLY 281 HA3 0.10 0.10 0.62 -0.51 4.01 4.31 5xiaA1 GLY 282 H 0.14 0.33 0.22 -0.55 8.43 8.57 5xiaA1 GLY 282 HA2 0.13 0.00 0.28 -0.51 4.01 3.91 5xiaA1 GLY 282 HA3 0.30 0.09 0.56 -0.51 4.01 4.45 5xiaA1 PRO 283 HA 0.10 0.07 0.55 -0.51 4.44 4.65 5xiaA1 PRO 283 HB2 0.16 0.02 -0.02 -0.04 2.28 2.40 5xiaA1 PRO 283 HB3 0.09 0.03 0.11 -0.04 2.02 2.21 5xiaA1 PRO 283 HG2 0.17 0.20 -0.12 -0.04 2.03 2.25 5xiaA1 PRO 283 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 5xiaA1 PRO 283 HD2 0.45 0.05 0.10 -0.04 3.68 4.24 5xiaA1 PRO 283 HD3 0.15 0.10 0.20 -0.04 3.65 4.06 5xiaA1 LYS 284 H 0.06 0.18 0.20 -0.55 8.42 8.30 5xiaA1 LYS 284 HA 0.00 0.14 0.80 -0.75 4.32 4.50 5xiaA1 LYS 284 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 5xiaA1 LYS 284 HB3 -0.01 0.10 -0.06 -0.04 1.79 1.78 5xiaA1 LYS 284 HG2 -0.05 0.00 0.09 -0.04 1.46 1.46 5xiaA1 LYS 284 HG3 0.00 -0.02 -0.16 -0.04 1.46 1.24 5xiaA1 LYS 284 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 5xiaA1 LYS 284 HD3 -0.04 0.11 -0.26 -0.04 1.68 1.45 5xiaA1 LYS 284 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.79 5xiaA1 LYS 284 HE3 -0.01 -0.08 -0.06 -0.04 2.99 2.80 5xiaA1 TYR 285 H 0.10 0.22 0.13 -0.55 8.29 8.19 5xiaA1 TYR 285 HA 0.01 0.06 0.67 -0.75 4.56 4.55 5xiaA1 TYR 285 HB2 -0.01 -0.07 0.02 -0.04 3.06 2.96 5xiaA1 TYR 285 HB3 -0.04 0.06 0.10 -0.04 2.98 3.06 5xiaA1 TYR 285 HD2 -0.00 0.10 -0.11 -0.04 7.15 7.10 5xiaA1 TYR 285 HE2 -0.02 0.11 -0.42 -0.04 6.85 6.48 5xiaA1 THR 286 H -0.43 0.10 0.17 -0.55 8.28 7.58 5xiaA1 THR 286 HA -0.36 0.33 1.00 -0.75 4.39 4.61 5xiaA1 THR 286 HB -0.14 0.04 -0.05 -0.04 4.32 4.13 5xiaA1 THR 286 HG23 -0.16 -0.01 -0.06 -0.04 1.22 0.96 5xiaA1 GLY 287 H -1.56 -0.01 -0.04 -0.55 8.43 6.28 5xiaA1 GLY 287 HA2 -0.18 0.07 0.40 -0.51 4.01 3.79 5xiaA1 GLY 287 HA3 -0.29 0.04 0.30 -0.51 4.01 3.55 5xiaA1 PRO 288 HA 0.02 0.27 0.43 -0.51 4.44 4.64 5xiaA1 PRO 288 HB2 0.11 -0.12 -0.10 -0.04 2.28 2.13 5xiaA1 PRO 288 HB3 0.15 0.06 0.03 -0.04 2.02 2.22 5xiaA1 PRO 288 HG2 0.41 -0.07 0.03 -0.04 2.03 2.36 5xiaA1 PRO 288 HG3 0.20 0.03 0.04 -0.04 2.03 2.26 5xiaA1 PRO 288 HD2 0.20 0.08 0.20 -0.04 3.68 4.11 5xiaA1 PRO 288 HD3 0.09 0.15 0.20 -0.04 3.65 4.04 5xiaA1 ARG 289 H -0.10 0.65 0.19 -0.55 8.46 8.66 5xiaA1 ARG 289 HA -0.21 0.08 0.64 -0.75 4.34 4.09 5xiaA1 ARG 289 HB2 -0.29 0.07 0.08 -0.04 1.90 1.72 5xiaA1 ARG 289 HB3 -0.48 -0.13 0.01 -0.04 1.80 1.16 5xiaA1 ARG 289 HG2 -0.83 -0.02 -0.03 -0.04 1.67 0.75 5xiaA1 ARG 289 HG3 -0.24 -0.09 -0.04 -0.04 1.67 1.26 5xiaA1 ARG 289 HD2 -0.10 -0.06 -0.31 -0.04 3.22 2.71 5xiaA1 ARG 289 HD3 -0.34 0.19 -0.00 -0.04 3.22 3.03 5xiaA1 HIS 290 H -0.26 0.35 -0.06 -0.55 8.41 7.89 5xiaA1 HIS 290 HA -0.31 0.22 0.80 -0.75 4.63 4.59 5xiaA1 HIS 290 HB2 -0.09 0.02 -0.10 -0.04 3.26 3.06 5xiaA1 HIS 290 HB3 -0.24 0.26 0.17 -0.04 3.20 3.34 5xiaA1 HIS 290 HD2 0.06 -0.05 -0.44 -0.04 6.97 6.50 5xiaA1 HIS 290 HE1 0.34 -0.06 -0.22 -0.04 7.75 7.77 5xiaA1 PHE 291 H -0.61 0.59 0.30 -0.55 8.34 8.07 5xiaA1 PHE 291 HA -0.34 0.23 1.03 -0.75 4.62 4.79 5xiaA1 PHE 291 HB2 -0.74 -0.01 0.22 -0.04 3.15 2.58 5xiaA1 PHE 291 HB3 -0.36 -0.05 0.07 -0.04 3.06 2.67 5xiaA1 PHE 291 HD2 -0.79 0.06 0.02 -0.04 7.28 6.53 5xiaA1 PHE 291 HE2 -0.46 -0.01 -0.07 -0.04 7.38 6.80 5xiaA1 PHE 291 HZ -0.70 0.06 -0.16 -0.04 7.32 6.48 5xiaA1 ASP 292 H -0.09 0.35 0.02 -0.55 8.40 8.12 5xiaA1 ASP 292 HA -0.10 0.09 0.71 -0.75 4.63 4.57 5xiaA1 ASP 292 HB2 0.10 0.02 -0.16 -0.04 2.71 2.62 5xiaA1 ASP 292 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.62 5xiaA1 TYR 293 H 0.14 0.25 -0.03 -0.55 8.29 8.10 5xiaA1 TYR 293 HA -0.09 0.07 0.67 -0.75 4.56 4.45 5xiaA1 TYR 293 HB2 -0.07 0.20 -0.38 -0.04 3.06 2.77 5xiaA1 TYR 293 HB3 -0.05 -0.08 -0.23 -0.04 2.98 2.59 5xiaA1 TYR 293 HD2 -0.06 -0.01 -0.29 -0.04 7.15 6.74 5xiaA1 TYR 293 HE2 0.09 -0.03 -0.16 -0.04 6.85 6.71 5xiaA1 LYS 294 H -0.15 0.81 0.22 -0.55 8.42 8.74 5xiaA1 LYS 294 HA -0.44 0.25 0.88 -0.75 4.32 4.26 5xiaA1 LYS 294 HB2 -0.46 0.08 0.10 -0.04 1.87 1.55 5xiaA1 LYS 294 HB3 -0.71 0.03 -0.14 -0.04 1.79 0.93 5xiaA1 LYS 294 HG2 -0.90 0.05 -0.00 -0.04 1.46 0.57 5xiaA1 LYS 294 HG3 -0.44 -0.03 -0.37 -0.04 1.46 0.58 5xiaA1 LYS 294 HD2 -0.65 -0.01 -0.16 -0.04 1.69 0.83 5xiaA1 LYS 294 HD3 -1.92 0.00 -0.09 -0.04 1.68 -0.37 5xiaA1 LYS 294 HE2 -0.59 -0.02 -0.09 -0.04 2.99 2.25 5xiaA1 LYS 294 HE3 -0.68 0.06 -0.06 -0.04 2.99 2.27 5xiaA1 PRO 295 HA 0.11 -0.07 0.47 -0.51 4.44 4.44 5xiaA1 PRO 295 HB2 -0.07 0.11 -0.03 -0.04 2.28 2.25 5xiaA1 PRO 295 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.92 5xiaA1 PRO 295 HG2 -0.21 0.13 0.06 -0.04 2.03 1.97 5xiaA1 PRO 295 HG3 -0.19 -0.04 -0.05 -0.04 2.03 1.72 5xiaA1 PRO 295 HD2 0.09 0.20 0.18 -0.04 3.68 4.10 5xiaA1 PRO 295 HD3 -0.55 0.13 -0.00 -0.04 3.65 3.19 5xiaA1 SER 296 H 0.11 0.03 0.17 -0.55 8.46 8.22 5xiaA1 SER 296 HA 0.25 0.08 0.29 -0.75 4.49 4.35 5xiaA1 SER 296 HB2 0.08 -0.06 0.11 -0.04 3.95 4.03 5xiaA1 SER 296 HB3 0.10 -0.05 0.02 -0.04 3.93 3.96 5xiaA1 ARG 297 H 0.32 0.13 0.11 -0.55 8.46 8.47 5xiaA1 ARG 297 HA -0.11 0.23 0.26 -0.75 4.34 3.97 5xiaA1 ARG 297 HB2 -0.20 -0.02 0.18 -0.04 1.90 1.82 5xiaA1 ARG 297 HB3 -0.08 0.02 0.13 -0.04 1.80 1.82 5xiaA1 ARG 297 HG2 0.11 -0.11 -0.03 -0.04 1.67 1.60 5xiaA1 ARG 297 HG3 0.00 0.00 -0.17 -0.04 1.67 1.46 5xiaA1 ARG 297 HD2 0.17 0.08 -0.00 -0.04 3.22 3.43 5xiaA1 ARG 297 HD3 0.10 -0.11 -0.05 -0.04 3.22 3.12 5xiaA1 THR 298 H 0.04 0.01 -0.47 -0.55 8.28 7.31 5xiaA1 THR 298 HA -0.01 0.11 0.48 -0.75 4.39 4.22 5xiaA1 THR 298 HB 0.01 0.01 0.03 -0.04 4.32 4.32 5xiaA1 THR 298 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 5xiaA1 ASP 299 H -0.02 0.33 -0.09 -0.55 8.40 8.07 5xiaA1 ASP 299 HA -0.03 0.01 0.71 -0.75 4.63 4.57 5xiaA1 ASP 299 HB2 -0.03 0.18 0.02 -0.04 2.71 2.84 5xiaA1 ASP 299 HB3 -0.04 -0.09 0.02 -0.04 2.70 2.55 5xiaA1 GLY 300 H -0.03 0.02 0.16 -0.55 8.43 8.04 5xiaA1 GLY 300 HA2 -0.10 0.28 0.50 -0.51 4.01 4.18 5xiaA1 GLY 300 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 5xiaA1 TYR 301 H 0.11 0.21 0.16 -0.55 8.29 8.22 5xiaA1 TYR 301 HA -0.19 0.13 0.31 -0.75 4.56 4.06 5xiaA1 TYR 301 HB2 0.05 -0.00 0.16 -0.04 3.06 3.22 5xiaA1 TYR 301 HB3 0.15 0.04 0.05 -0.04 2.98 3.18 5xiaA1 TYR 301 HD2 -0.17 -0.05 0.06 -0.04 7.15 6.95 5xiaA1 TYR 301 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.70 5xiaA1 ASP 302 H 0.10 0.07 -0.24 -0.55 8.40 7.79 5xiaA1 ASP 302 HA 0.21 0.11 0.40 -0.75 4.63 4.60 5xiaA1 ASP 302 HB2 0.06 -0.05 0.07 -0.04 2.71 2.76 5xiaA1 ASP 302 HB3 0.08 0.06 -0.00 -0.04 2.70 2.80 5xiaA1 GLY 303 H -0.01 0.15 -0.20 -0.55 8.43 7.83 5xiaA1 GLY 303 HA2 0.01 0.01 0.38 -0.51 4.01 3.89 5xiaA1 GLY 303 HA3 -0.03 0.07 0.22 -0.51 4.01 3.76 5xiaA1 VAL 304 H -0.22 0.26 -0.30 -0.55 8.24 7.42 5xiaA1 VAL 304 HA -0.26 0.01 0.39 -0.75 4.13 3.51 5xiaA1 VAL 304 HB -0.79 0.07 0.17 -0.04 2.12 1.52 5xiaA1 VAL 304 HG13 -0.98 0.01 -0.02 -0.04 0.97 -0.07 5xiaA1 VAL 304 HG23 -0.59 0.04 -0.12 -0.04 0.95 0.25 5xiaA1 TRP 305 H -0.31 0.49 -0.07 -0.55 7.97 7.53 5xiaA1 TRP 305 HA -0.02 0.01 0.44 -0.75 4.62 4.30 5xiaA1 TRP 305 HB2 0.02 0.05 0.11 -0.04 3.23 3.37 5xiaA1 TRP 305 HB3 -0.01 0.04 0.07 -0.04 3.23 3.29 5xiaA1 TRP 305 HD1 0.08 -0.01 -0.02 -0.04 7.22 7.23 5xiaA1 TRP 305 HE1 0.08 -0.07 -0.02 -0.04 10.20 10.14 5xiaA1 TRP 305 HE3 -0.07 0.02 -0.08 -0.04 7.59 7.42 5xiaA1 TRP 305 HZ2 0.03 -0.04 -0.09 -0.04 7.44 7.30 5xiaA1 TRP 305 HZ3 -0.08 0.01 -0.09 -0.04 7.13 6.93 5xiaA1 TRP 305 HH2 0.04 -0.05 -0.10 -0.04 7.19 7.04 5xiaA1 ASP 306 H 0.09 0.41 -0.18 -0.55 8.40 8.17 5xiaA1 ASP 306 HA 0.07 0.05 0.38 -0.75 4.63 4.37 5xiaA1 ASP 306 HB2 0.04 0.00 0.19 -0.04 2.71 2.90 5xiaA1 ASP 306 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 5xiaA1 SER 307 H 0.01 0.79 -0.09 -0.55 8.46 8.62 5xiaA1 SER 307 HA -0.06 -0.08 0.32 -0.75 4.49 3.92 5xiaA1 SER 307 HB2 0.18 -0.14 0.05 -0.04 3.95 3.99 5xiaA1 SER 307 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 5xiaA1 ALA 308 H 0.04 0.53 -0.14 -0.55 8.40 8.28 5xiaA1 ALA 308 HA 0.06 -0.05 0.35 -0.75 4.34 3.95 5xiaA1 ALA 308 HB3 -0.14 0.03 0.06 -0.04 1.41 1.32 5xiaA1 LYS 309 H 0.01 0.47 -0.21 -0.55 8.42 8.13 5xiaA1 LYS 309 HA -0.02 0.05 0.48 -0.75 4.32 4.08 5xiaA1 LYS 309 HB2 0.04 0.05 0.16 -0.04 1.87 2.09 5xiaA1 LYS 309 HB3 0.02 0.19 0.30 -0.04 1.79 2.26 5xiaA1 LYS 309 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 5xiaA1 LYS 309 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 5xiaA1 LYS 309 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 5xiaA1 LYS 309 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.62 5xiaA1 LYS 309 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 5xiaA1 LYS 309 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 5xiaA1 ALA 310 H -0.08 0.73 0.04 -0.55 8.40 8.54 5xiaA1 ALA 310 HA -0.06 -0.01 0.36 -0.75 4.34 3.87 5xiaA1 ALA 310 HB3 -0.12 0.01 0.07 -0.04 1.41 1.32 5xiaA1 ASN 311 H -0.38 0.48 -0.26 -0.55 8.53 7.83 5xiaA1 ASN 311 HA -0.48 -0.07 0.40 -0.75 4.76 3.85 5xiaA1 ASN 311 HB2 -0.71 0.32 0.17 -0.04 2.88 2.63 5xiaA1 ASN 311 HB3 -2.41 0.01 -0.00 -0.04 2.79 0.35 5xiaA1 ASN 311 HD21 -2.12 -0.13 -0.09 -0.04 7.03 4.65 5xiaA1 ASN 311 HD22 -1.04 0.19 -0.04 -0.04 7.74 6.81 5xiaA1 MET 312 H -0.39 0.38 -0.13 -0.55 8.47 7.78 5xiaA1 MET 312 HA -0.78 -0.00 0.49 -0.75 4.52 3.47 5xiaA1 MET 312 HB2 -0.13 0.13 0.12 -0.04 2.15 2.23 5xiaA1 MET 312 HB3 -0.39 -0.03 0.07 -0.04 2.03 1.64 5xiaA1 MET 312 HG2 -0.70 -0.08 -0.02 -0.04 2.63 1.78 5xiaA1 MET 312 HG3 -0.16 0.16 0.10 -0.04 2.56 2.63 5xiaA1 MET 312 HE3 0.09 0.00 -0.20 -0.04 2.10 1.95 5xiaA1 SER 313 H -0.10 0.69 -0.02 -0.55 8.46 8.48 5xiaA1 SER 313 HA 0.04 0.08 0.33 -0.75 4.49 4.19 5xiaA1 SER 313 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 5xiaA1 SER 313 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 5xiaA1 MET 314 H -0.03 0.75 -0.03 -0.55 8.47 8.62 5xiaA1 MET 314 HA 0.04 -0.03 0.28 -0.75 4.52 4.06 5xiaA1 MET 314 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 5xiaA1 MET 314 HB3 0.02 -0.15 -0.14 -0.04 2.03 1.73 5xiaA1 MET 314 HG2 -0.01 0.08 0.03 -0.04 2.63 2.68 5xiaA1 MET 314 HG3 0.01 0.09 0.01 -0.04 2.56 2.63 5xiaA1 MET 314 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 5xiaA1 TYR 315 H 0.23 0.57 -0.16 -0.55 8.29 8.38 5xiaA1 TYR 315 HA 0.37 -0.08 0.39 -0.75 4.56 4.49 5xiaA1 TYR 315 HB2 0.33 -0.00 0.09 -0.04 3.06 3.43 5xiaA1 TYR 315 HB3 0.16 0.13 0.09 -0.04 2.98 3.33 5xiaA1 TYR 315 HD2 0.15 -0.02 -0.20 -0.04 7.15 7.03 5xiaA1 TYR 315 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.74 5xiaA1 LEU 316 H 0.26 0.66 -0.14 -0.55 8.37 8.60 5xiaA1 LEU 316 HA 0.27 -0.01 0.54 -0.75 4.35 4.40 5xiaA1 LEU 316 HB2 0.18 0.14 0.11 -0.04 1.64 2.02 5xiaA1 LEU 316 HB3 0.17 -0.06 0.01 -0.04 1.64 1.73 5xiaA1 LEU 316 HG 0.52 0.05 -0.01 -0.04 1.64 2.16 5xiaA1 LEU 316 HD13 0.26 -0.02 -0.26 -0.04 0.93 0.87 5xiaA1 LEU 316 HD23 0.30 -0.01 -0.02 -0.04 0.89 1.11 5xiaA1 LEU 317 H 0.11 0.86 0.03 -0.55 8.37 8.82 5xiaA1 LEU 317 HA 0.06 -0.01 0.50 -0.75 4.35 4.15 5xiaA1 LEU 317 HB2 0.05 0.11 0.18 -0.04 1.64 1.93 5xiaA1 LEU 317 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 5xiaA1 LEU 317 HG 0.05 0.15 0.04 -0.04 1.64 1.84 5xiaA1 LEU 317 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 5xiaA1 LEU 317 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 5xiaA1 LEU 318 H 0.06 0.67 -0.11 -0.55 8.37 8.44 5xiaA1 LEU 318 HA 0.10 -0.01 0.42 -0.75 4.35 4.11 5xiaA1 LEU 318 HB2 -0.02 0.15 0.10 -0.04 1.64 1.82 5xiaA1 LEU 318 HB3 0.04 -0.10 0.00 -0.04 1.64 1.54 5xiaA1 LEU 318 HG 0.01 0.28 0.04 -0.04 1.64 1.94 5xiaA1 LEU 318 HD13 -0.09 -0.04 -0.24 -0.04 0.93 0.51 5xiaA1 LEU 318 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.85 5xiaA1 LYS 319 H 0.01 0.54 -0.16 -0.55 8.42 8.25 5xiaA1 LYS 319 HA -0.03 -0.04 0.43 -0.75 4.32 3.93 5xiaA1 LYS 319 HB2 0.02 0.09 0.15 -0.04 1.87 2.08 5xiaA1 LYS 319 HB3 0.12 0.10 0.19 -0.04 1.79 2.16 5xiaA1 LYS 319 HG2 0.06 -0.05 -0.12 -0.04 1.46 1.31 5xiaA1 LYS 319 HG3 0.04 -0.03 0.02 -0.04 1.46 1.46 5xiaA1 LYS 319 HD2 0.22 0.02 -0.01 -0.04 1.69 1.88 5xiaA1 LYS 319 HD3 0.13 -0.01 -0.02 -0.04 1.68 1.75 5xiaA1 LYS 319 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 5xiaA1 LYS 319 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 5xiaA1 GLU 320 H 0.08 0.67 -0.09 -0.55 8.60 8.71 5xiaA1 GLU 320 HA 0.07 -0.02 0.42 -0.75 4.29 4.00 5xiaA1 GLU 320 HB2 0.07 -0.04 0.12 -0.04 2.09 2.19 5xiaA1 GLU 320 HB3 0.07 0.24 0.24 -0.04 1.99 2.50 5xiaA1 GLU 320 HG2 0.06 0.03 -0.00 -0.04 2.34 2.39 5xiaA1 GLU 320 HG3 0.06 -0.07 -0.02 -0.04 2.34 2.26 5xiaA1 ARG 321 H 0.10 0.46 -0.12 -0.55 8.46 8.35 5xiaA1 ARG 321 HA 0.15 -0.02 0.46 -0.75 4.34 4.17 5xiaA1 ARG 321 HB2 0.15 0.07 0.16 -0.04 1.90 2.25 5xiaA1 ARG 321 HB3 0.07 -0.11 -0.12 -0.04 1.80 1.60 5xiaA1 ARG 321 HG2 0.02 0.07 0.06 -0.04 1.67 1.79 5xiaA1 ARG 321 HG3 0.06 -0.08 0.05 -0.04 1.67 1.66 5xiaA1 ARG 321 HD2 0.02 0.12 -0.00 -0.04 3.22 3.31 5xiaA1 ARG 321 HD3 -0.07 0.10 0.12 -0.04 3.22 3.32 5xiaA1 ALA 322 H 0.16 0.70 -0.04 -0.55 8.40 8.66 5xiaA1 ALA 322 HA 0.17 -0.05 0.41 -0.75 4.34 4.12 5xiaA1 ALA 322 HB3 -0.20 0.01 0.06 -0.04 1.41 1.23 5xiaA1 LEU 323 H 0.06 0.64 -0.13 -0.55 8.37 8.40 5xiaA1 LEU 323 HA 0.01 0.05 0.49 -0.75 4.35 4.14 5xiaA1 LEU 323 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 5xiaA1 LEU 323 HB3 0.02 -0.06 0.02 -0.04 1.64 1.59 5xiaA1 LEU 323 HG 0.03 0.13 0.03 -0.04 1.64 1.79 5xiaA1 LEU 323 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 5xiaA1 LEU 323 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 5xiaA1 ALA 324 H 0.08 0.53 -0.02 -0.55 8.40 8.44 5xiaA1 ALA 324 HA 0.03 0.02 0.37 -0.75 4.34 4.00 5xiaA1 ALA 324 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 5xiaA1 PHE 325 H 0.14 0.66 -0.14 -0.55 8.34 8.44 5xiaA1 PHE 325 HA -1.09 -0.07 0.44 -0.75 4.62 3.15 5xiaA1 PHE 325 HB2 0.09 -0.01 0.12 -0.04 3.15 3.31 5xiaA1 PHE 325 HB3 0.04 0.16 0.20 -0.04 3.06 3.42 5xiaA1 PHE 325 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 5xiaA1 PHE 325 HE2 0.15 -0.04 -0.06 -0.04 7.38 7.39 5xiaA1 PHE 325 HZ 0.27 -0.03 -0.03 -0.04 7.32 7.48 5xiaA1 ARG 326 H -0.11 0.49 -0.15 -0.55 8.46 8.14 5xiaA1 ARG 326 HA -0.44 0.02 0.56 -0.75 4.34 3.72 5xiaA1 ARG 326 HB2 -0.10 0.13 0.12 -0.04 1.90 2.01 5xiaA1 ARG 326 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.67 5xiaA1 ARG 326 HG2 -0.11 0.11 0.06 -0.04 1.67 1.68 5xiaA1 ARG 326 HG3 -0.09 0.05 -0.01 -0.04 1.67 1.57 5xiaA1 ARG 326 HD2 -0.30 -0.01 -0.02 -0.04 3.22 2.86 5xiaA1 ARG 326 HD3 -1.02 -0.08 -0.15 -0.04 3.22 1.93 5xiaA1 ALA 327 H -0.09 0.34 -0.34 -0.55 8.40 7.76 5xiaA1 ALA 327 HA -0.03 0.03 0.50 -0.75 4.34 4.08 5xiaA1 ALA 327 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 5xiaA1 ASP 328 H -0.10 0.40 -0.19 -0.55 8.40 7.96 5xiaA1 ASP 328 HA 0.05 0.06 0.56 -0.75 4.63 4.54 5xiaA1 ASP 328 HB2 0.05 0.19 0.16 -0.04 2.71 3.07 5xiaA1 ASP 328 HB3 -0.01 0.15 0.22 -0.04 2.70 3.01 5xiaA1 PRO 329 HA 0.02 0.11 0.46 -0.51 4.44 4.53 5xiaA1 PRO 329 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 5xiaA1 PRO 329 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 5xiaA1 PRO 329 HG2 0.03 0.00 0.12 -0.04 2.03 2.14 5xiaA1 PRO 329 HG3 0.02 0.14 0.14 -0.04 2.03 2.29 5xiaA1 PRO 329 HD2 0.05 -0.01 0.25 -0.04 3.68 3.93 5xiaA1 PRO 329 HD3 0.04 0.32 0.35 -0.04 3.65 4.32 5xiaA1 GLU 330 H 0.07 0.18 -0.11 -0.55 8.60 8.19 5xiaA1 GLU 330 HA 0.06 0.04 0.37 -0.75 4.29 4.00 5xiaA1 GLU 330 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 5xiaA1 GLU 330 HB3 0.12 0.01 0.07 -0.04 1.99 2.15 5xiaA1 GLU 330 HG2 0.09 0.03 -0.04 -0.04 2.34 2.38 5xiaA1 GLU 330 HG3 0.09 -0.03 -0.07 -0.04 2.34 2.28 5xiaA1 VAL 331 H 0.09 0.17 -0.32 -0.55 8.24 7.63 5xiaA1 VAL 331 HA 0.12 -0.06 0.42 -0.75 4.13 3.85 5xiaA1 VAL 331 HB -0.04 0.23 0.18 -0.04 2.12 2.45 5xiaA1 VAL 331 HG13 -0.39 0.01 -0.09 -0.04 0.97 0.46 5xiaA1 VAL 331 HG23 0.31 -0.04 0.02 -0.04 0.95 1.21 5xiaA1 GLN 332 H 0.03 0.46 -0.17 -0.55 8.47 8.24 5xiaA1 GLN 332 HA 0.13 0.03 0.44 -0.75 4.36 4.20 5xiaA1 GLN 332 HB2 0.03 0.00 0.15 -0.04 2.15 2.29 5xiaA1 GLN 332 HB3 0.06 -0.07 0.04 -0.04 2.02 2.02 5xiaA1 GLN 332 HG2 -0.01 0.10 -0.04 -0.04 2.40 2.41 5xiaA1 GLN 332 HG3 0.01 0.02 -0.04 -0.04 2.39 2.34 5xiaA1 GLN 332 HE21 0.08 -0.06 0.02 -0.04 6.97 6.96 5xiaA1 GLN 332 HE22 -0.04 0.48 0.13 -0.04 7.69 8.21 5xiaA1 GLU 333 H 0.06 0.59 -0.10 -0.55 8.60 8.61 5xiaA1 GLU 333 HA 0.07 0.02 0.43 -0.75 4.29 4.05 5xiaA1 GLU 333 HB2 0.05 0.21 0.20 -0.04 2.09 2.51 5xiaA1 GLU 333 HB3 0.06 0.02 0.04 -0.04 1.99 2.06 5xiaA1 GLU 333 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 5xiaA1 GLU 333 HG3 0.03 -0.03 0.01 -0.04 2.34 2.32 5xiaA1 ALA 334 H 0.08 0.56 -0.06 -0.55 8.40 8.43 5xiaA1 ALA 334 HA 0.07 -0.02 0.45 -0.75 4.34 4.08 5xiaA1 ALA 334 HB3 0.10 0.00 0.12 -0.04 1.41 1.59 5xiaA1 MET 335 H 0.09 0.65 -0.20 -0.55 8.47 8.47 5xiaA1 MET 335 HA 0.03 -0.03 0.38 -0.75 4.52 4.14 5xiaA1 MET 335 HB2 0.15 0.32 0.21 -0.04 2.15 2.78 5xiaA1 MET 335 HB3 -0.26 -0.10 -0.01 -0.04 2.03 1.62 5xiaA1 MET 335 HG2 -0.04 -0.11 0.03 -0.04 2.63 2.47 5xiaA1 MET 335 HG3 0.03 0.13 0.08 -0.04 2.56 2.75 5xiaA1 MET 335 HE3 -0.21 -0.02 -0.03 -0.04 2.10 1.81 5xiaA1 LYS 336 H 0.19 0.45 -0.18 -0.55 8.42 8.32 5xiaA1 LYS 336 HA 0.32 -0.13 0.59 -0.75 4.32 4.35 5xiaA1 LYS 336 HB2 0.33 0.03 0.13 -0.04 1.87 2.31 5xiaA1 LYS 336 HB3 0.15 0.15 0.24 -0.04 1.79 2.29 5xiaA1 LYS 336 HG2 0.09 0.02 -0.17 -0.04 1.46 1.36 5xiaA1 LYS 336 HG3 0.15 -0.08 0.03 -0.04 1.46 1.52 5xiaA1 LYS 336 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 5xiaA1 LYS 336 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 5xiaA1 LYS 336 HE2 -0.00 0.07 0.00 -0.04 2.99 3.01 5xiaA1 LYS 336 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 5xiaA1 THR 337 H 0.08 0.55 0.04 -0.55 8.28 8.40 5xiaA1 THR 337 HA 0.01 0.00 0.40 -0.75 4.39 4.05 5xiaA1 THR 337 HB 0.03 0.12 0.22 -0.04 4.32 4.65 5xiaA1 THR 337 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 5xiaA1 SER 338 H 0.05 0.42 -0.19 -0.55 8.46 8.19 5xiaA1 SER 338 HA -0.06 0.20 0.52 -0.75 4.49 4.40 5xiaA1 SER 338 HB2 0.12 -0.04 0.08 -0.04 3.95 4.06 5xiaA1 SER 338 HB3 0.10 -0.14 0.12 -0.04 3.93 3.97 5xiaA1 GLY 339 H 0.07 0.42 -0.55 -0.55 8.43 7.82 5xiaA1 GLY 339 HA2 0.10 -0.02 0.29 -0.51 4.01 3.88 5xiaA1 GLY 339 HA3 0.17 0.12 0.52 -0.51 4.01 4.31 5xiaA1 VAL 340 H -0.01 0.70 0.04 -0.55 8.24 8.42 5xiaA1 VAL 340 HA -0.06 0.06 0.29 -0.75 4.13 3.66 5xiaA1 VAL 340 HB -0.49 0.03 0.06 -0.04 2.12 1.68 5xiaA1 VAL 340 HG13 -0.26 -0.01 -0.06 -0.04 0.97 0.61 5xiaA1 VAL 340 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 5xiaA1 PHE 341 H -0.06 0.13 -0.11 -0.55 8.34 7.75 5xiaA1 PHE 341 HA 0.04 0.13 0.57 -0.75 4.62 4.60 5xiaA1 PHE 341 HB2 0.03 -0.03 0.06 -0.04 3.15 3.18 5xiaA1 PHE 341 HB3 0.03 0.04 0.04 -0.04 3.06 3.13 5xiaA1 PHE 341 HD2 0.03 0.00 -0.07 -0.04 7.28 7.20 5xiaA1 PHE 341 HE2 0.02 0.15 -0.03 -0.04 7.38 7.48 5xiaA1 PHE 341 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 5xiaA1 GLU 342 H 0.14 0.04 -0.22 -0.55 8.60 8.02 5xiaA1 GLU 342 HA 0.10 -0.01 0.23 -0.75 4.29 3.86 5xiaA1 GLU 342 HB2 0.10 -0.04 0.12 -0.04 2.09 2.23 5xiaA1 GLU 342 HB3 0.09 0.07 -0.16 -0.04 1.99 1.94 5xiaA1 GLU 342 HG2 0.07 -0.01 0.07 -0.04 2.34 2.42 5xiaA1 GLU 342 HG3 0.08 -0.03 0.05 -0.04 2.34 2.40 5xiaA1 LEU 343 H 0.05 0.41 -0.36 -0.55 8.37 7.92 5xiaA1 LEU 343 HA 0.02 0.01 0.50 -0.75 4.35 4.12 5xiaA1 LEU 343 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 5xiaA1 LEU 343 HB3 -0.01 0.12 0.05 -0.04 1.64 1.75 5xiaA1 LEU 343 HG -0.04 0.03 -0.03 -0.04 1.64 1.57 5xiaA1 LEU 343 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 5xiaA1 LEU 343 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.73 5xiaA1 GLY 344 H 0.06 0.46 -0.26 -0.55 8.43 8.15 5xiaA1 GLY 344 HA2 0.02 0.00 0.43 -0.51 4.01 3.95 5xiaA1 GLY 344 HA3 0.06 0.00 0.27 -0.51 4.01 3.84 5xiaA1 GLU 345 H 0.05 0.36 -0.24 -0.55 8.60 8.22 5xiaA1 GLU 345 HA 0.03 -0.03 0.60 -0.75 4.29 4.13 5xiaA1 GLU 345 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 5xiaA1 GLU 345 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 5xiaA1 GLU 345 HG2 0.04 -0.06 0.00 -0.04 2.34 2.28 5xiaA1 GLU 345 HG3 0.06 0.05 0.05 -0.04 2.34 2.47 5xiaA1 THR 346 H 0.02 0.03 0.13 -0.55 8.28 7.91 5xiaA1 THR 346 HA 0.02 0.05 0.35 -0.75 4.39 4.05 5xiaA1 THR 346 HB 0.01 -0.14 0.04 -0.04 4.32 4.19 5xiaA1 THR 346 HG23 0.02 -0.00 0.06 -0.04 1.22 1.26 5xiaA1 THR 347 H 0.01 0.02 0.17 -0.55 8.28 7.92 5xiaA1 THR 347 HA 0.01 0.14 0.45 -0.75 4.39 4.23 5xiaA1 THR 347 HB -0.01 -0.10 0.15 -0.04 4.32 4.32 5xiaA1 THR 347 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.04 5xiaA1 LEU 348 H 0.00 -0.02 -0.00 -0.55 8.37 7.80 5xiaA1 LEU 348 HA -0.00 0.07 0.59 -0.75 4.35 4.26 5xiaA1 LEU 348 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 5xiaA1 LEU 348 HB3 -0.00 0.08 0.04 -0.04 1.64 1.72 5xiaA1 LEU 348 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 5xiaA1 LEU 348 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 5xiaA1 LEU 348 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 5xiaA1 ASN 349 H 0.00 0.04 0.08 -0.55 8.53 8.11 5xiaA1 ASN 349 HA 0.01 0.16 0.51 -0.75 4.76 4.69 5xiaA1 ASN 349 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 5xiaA1 ASN 349 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 5xiaA1 ASN 349 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 5xiaA1 ASN 349 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 5xiaA1 ALA 350 H 0.01 0.13 0.07 -0.55 8.40 8.07 5xiaA1 ALA 350 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 5xiaA1 ALA 350 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 5xiaA1 GLY 351 H 0.00 0.10 0.17 -0.55 8.43 8.15 5xiaA1 GLY 351 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 5xiaA1 GLY 351 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 5xiaA1 GLU 352 H 0.00 0.33 0.02 -0.55 8.60 8.40 5xiaA1 GLU 352 HA 0.00 0.12 0.73 -0.75 4.29 4.39 5xiaA1 GLU 352 HB2 0.00 0.05 -0.09 -0.04 2.09 2.01 5xiaA1 GLU 352 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 5xiaA1 GLU 352 HG2 -0.00 0.07 -0.11 -0.04 2.34 2.25 5xiaA1 GLU 352 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 5xiaA1 SER 353 H -0.00 0.07 0.09 -0.55 8.46 8.06 5xiaA1 SER 353 HA -0.01 0.30 0.84 -0.75 4.49 4.87 5xiaA1 SER 353 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 5xiaA1 SER 353 HB3 -0.01 0.14 0.02 -0.04 3.93 4.05 5xiaA1 ALA 354 H -0.01 0.21 0.13 -0.55 8.40 8.18 5xiaA1 ALA 354 HA -0.03 0.15 0.31 -0.75 4.34 4.02 5xiaA1 ALA 354 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 5xiaA1 ALA 355 H -0.02 0.10 -0.03 -0.55 8.40 7.90 5xiaA1 ALA 355 HA -0.02 0.08 0.33 -0.75 4.34 3.98 5xiaA1 ALA 355 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 5xiaA1 ASP 356 H -0.01 -0.03 -0.26 -0.55 8.40 7.56 5xiaA1 ASP 356 HA 0.00 0.05 0.37 -0.75 4.63 4.29 5xiaA1 ASP 356 HB2 -0.00 -0.00 0.17 -0.04 2.71 2.84 5xiaA1 ASP 356 HB3 0.00 0.10 0.04 -0.04 2.70 2.80 5xiaA1 LEU 357 H -0.01 0.56 -0.13 -0.55 8.37 8.24 5xiaA1 LEU 357 HA 0.00 -0.01 0.64 -0.75 4.35 4.23 5xiaA1 LEU 357 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 5xiaA1 LEU 357 HB3 -0.03 0.07 0.15 -0.04 1.64 1.79 5xiaA1 LEU 357 HG -0.05 0.02 -0.30 -0.04 1.64 1.27 5xiaA1 LEU 357 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 5xiaA1 LEU 357 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 5xiaA1 MET 358 H -0.03 0.65 0.06 -0.55 8.47 8.60 5xiaA1 MET 358 HA -0.08 0.06 0.34 -0.75 4.52 4.08 5xiaA1 MET 358 HB2 -0.04 0.02 0.09 -0.04 2.15 2.18 5xiaA1 MET 358 HB3 -0.06 -0.02 -0.02 -0.04 2.03 1.88 5xiaA1 MET 358 HG2 -0.15 -0.00 -0.01 -0.04 2.63 2.43 5xiaA1 MET 358 HG3 -0.08 0.05 -0.05 -0.04 2.56 2.44 5xiaA1 MET 358 HE3 -0.08 0.00 -0.03 -0.04 2.10 1.96 5xiaA1 ASN 359 H 0.00 0.40 -0.15 -0.55 8.53 8.24 5xiaA1 ASN 359 HA 0.04 0.01 0.46 -0.75 4.76 4.51 5xiaA1 ASN 359 HB2 0.01 0.27 0.14 -0.04 2.88 3.26 5xiaA1 ASN 359 HB3 0.02 0.04 -0.11 -0.04 2.79 2.70 5xiaA1 ASN 359 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 5xiaA1 ASN 359 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 5xiaA1 ASP 360 H 0.03 0.39 -0.12 -0.55 8.40 8.15 5xiaA1 ASP 360 HA 0.04 -0.04 0.46 -0.75 4.63 4.34 5xiaA1 ASP 360 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 5xiaA1 ASP 360 HB3 0.04 0.19 0.21 -0.04 2.70 3.10 5xiaA1 SER 361 H 0.05 0.15 0.29 -0.55 8.46 8.40 5xiaA1 SER 361 HA 0.09 0.04 0.31 -0.75 4.49 4.17 5xiaA1 SER 361 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 5xiaA1 SER 361 HB3 0.04 0.02 0.20 -0.04 3.93 4.15 5xiaA1 ALA 362 H 0.06 0.06 -0.14 -0.55 8.40 7.84 5xiaA1 ALA 362 HA 0.09 0.12 0.32 -0.75 4.34 4.12 5xiaA1 ALA 362 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 5xiaA1 SER 363 H 0.10 0.14 -0.36 -0.55 8.46 7.79 5xiaA1 SER 363 HA 0.07 0.08 0.46 -0.75 4.49 4.34 5xiaA1 SER 363 HB2 0.07 0.31 0.07 -0.04 3.95 4.36 5xiaA1 SER 363 HB3 0.02 -0.00 0.00 -0.04 3.93 3.90 5xiaA1 PHE 364 H 0.19 0.12 -0.34 -0.55 8.34 7.76 5xiaA1 PHE 364 HA 0.02 0.15 0.72 -0.75 4.62 4.75 5xiaA1 PHE 364 HB2 -0.02 0.06 -0.17 -0.04 3.15 2.98 5xiaA1 PHE 364 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 5xiaA1 PHE 364 HD2 -0.01 0.04 0.06 -0.04 7.28 7.32 5xiaA1 PHE 364 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 5xiaA1 PHE 364 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 5xiaA1 ALA 365 H 0.17 0.20 0.12 -0.55 8.40 8.35 5xiaA1 ALA 365 HA -0.26 0.03 0.42 -0.75 4.34 3.78 5xiaA1 ALA 365 HB3 0.03 -0.00 0.15 -0.04 1.41 1.54 5xiaA1 GLY 366 H 0.05 0.86 -0.01 -0.55 8.43 8.78 5xiaA1 GLY 366 HA2 -0.02 0.15 0.82 -0.51 4.01 4.45 5xiaA1 GLY 366 HA3 0.01 -0.11 0.30 -0.51 4.01 3.70 5xiaA1 PHE 367 H 0.11 0.64 -0.40 -0.55 8.34 8.14 5xiaA1 PHE 367 HA -0.01 0.07 0.55 -0.75 4.62 4.48 5xiaA1 PHE 367 HB2 0.03 0.04 -0.35 -0.04 3.15 2.83 5xiaA1 PHE 367 HB3 -0.02 0.10 0.02 -0.04 3.06 3.11 5xiaA1 PHE 367 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 5xiaA1 PHE 367 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 5xiaA1 PHE 367 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 5xiaA1 ASP 368 H -0.60 0.22 0.17 -0.55 8.40 7.64 5xiaA1 ASP 368 HA -0.20 0.16 0.73 -0.75 4.63 4.56 5xiaA1 ASP 368 HB2 -0.17 0.13 0.08 -0.04 2.71 2.71 5xiaA1 ASP 368 HB3 -0.27 0.02 0.23 -0.04 2.70 2.63 5xiaA1 ALA 369 H -0.11 0.46 0.09 -0.55 8.40 8.29 5xiaA1 ALA 369 HA 0.13 0.08 0.22 -0.75 4.34 4.01 5xiaA1 ALA 369 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 5xiaA1 GLU 370 H -0.05 0.10 -0.09 -0.55 8.60 8.01 5xiaA1 GLU 370 HA -0.00 0.11 0.40 -0.75 4.29 4.05 5xiaA1 GLU 370 HB2 -0.04 0.00 0.03 -0.04 2.09 2.04 5xiaA1 GLU 370 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 5xiaA1 GLU 370 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.31 5xiaA1 GLU 370 HG3 -0.02 0.03 0.02 -0.04 2.34 2.34 5xiaA1 ALA 371 H -0.11 0.07 -0.22 -0.55 8.40 7.60 5xiaA1 ALA 371 HA -0.06 0.03 0.35 -0.75 4.34 3.91 5xiaA1 ALA 371 HB3 -0.13 0.06 0.10 -0.04 1.41 1.40 5xiaA1 ALA 372 H -0.15 0.50 -0.07 -0.55 8.40 8.13 5xiaA1 ALA 372 HA -0.02 0.04 0.43 -0.75 4.34 4.02 5xiaA1 ALA 372 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 5xiaA1 ALA 373 H 0.02 0.43 -0.24 -0.55 8.40 8.07 5xiaA1 ALA 373 HA 0.09 -0.01 0.25 -0.75 4.34 3.91 5xiaA1 ALA 373 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 5xiaA1 GLU 374 H -0.02 0.32 -0.65 -0.55 8.60 7.70 5xiaA1 GLU 374 HA -0.01 0.04 0.63 -0.75 4.29 4.19 5xiaA1 GLU 374 HB2 -0.04 0.31 0.14 -0.04 2.09 2.46 5xiaA1 GLU 374 HB3 -0.04 -0.10 0.06 -0.04 1.99 1.87 5xiaA1 GLU 374 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 5xiaA1 GLU 374 HG3 -0.02 0.11 -0.03 -0.04 2.34 2.37 5xiaA1 ARG 375 H -0.09 0.43 -0.04 -0.55 8.46 8.21 5xiaA1 ARG 375 HA -0.17 -0.06 0.32 -0.75 4.34 3.68 5xiaA1 ARG 375 HB2 -0.24 0.12 0.18 -0.04 1.90 1.92 5xiaA1 ARG 375 HB3 -0.51 -0.05 0.06 -0.04 1.80 1.25 5xiaA1 ARG 375 HG2 -0.72 -0.03 -0.39 -0.04 1.67 0.50 5xiaA1 ARG 375 HG3 -0.32 -0.03 0.01 -0.04 1.67 1.29 5xiaA1 ARG 375 HD2 -0.30 -0.02 -0.01 -0.04 3.22 2.85 5xiaA1 ARG 375 HD3 -1.00 -0.03 -0.06 -0.04 3.22 2.10 5xiaA1 ASN 376 H -0.16 0.14 0.18 -0.55 8.53 8.14 5xiaA1 ASN 376 HA -0.06 0.10 0.73 -0.75 4.76 4.77 5xiaA1 ASN 376 HB2 -0.05 0.07 0.14 -0.04 2.88 3.01 5xiaA1 ASN 376 HB3 -0.08 0.02 0.23 -0.04 2.79 2.92 5xiaA1 ASN 376 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.90 5xiaA1 ASN 376 HD22 -0.03 0.06 0.03 -0.04 7.74 7.77 5xiaA1 PHE 377 H 0.02 0.25 0.08 -0.55 8.34 8.13 5xiaA1 PHE 377 HA -0.33 0.22 0.36 -0.75 4.62 4.12 5xiaA1 PHE 377 HB2 -0.49 -0.10 0.12 -0.04 3.15 2.64 5xiaA1 PHE 377 HB3 -1.64 0.02 0.06 -0.04 3.06 1.45 5xiaA1 PHE 377 HD2 -0.17 0.11 0.04 -0.04 7.28 7.22 5xiaA1 PHE 377 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 5xiaA1 PHE 377 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 5xiaA1 ALA 378 H -0.06 0.04 -0.16 -0.55 8.40 7.67 5xiaA1 ALA 378 HA 0.01 -0.11 0.29 -0.75 4.34 3.78 5xiaA1 ALA 378 HB3 -0.02 0.09 -0.07 -0.04 1.41 1.37 5xiaA1 PHE 379 H 0.09 0.07 -0.05 -0.55 8.34 7.89 5xiaA1 PHE 379 HA 0.06 0.21 0.44 -0.75 4.62 4.57 5xiaA1 PHE 379 HB2 0.04 -0.06 0.06 -0.04 3.15 3.14 5xiaA1 PHE 379 HB3 0.02 0.02 -0.01 -0.04 3.06 3.05 5xiaA1 PHE 379 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 5xiaA1 PHE 379 HE2 -0.20 0.05 -0.01 -0.04 7.38 7.18 5xiaA1 PHE 379 HZ -0.33 0.07 0.01 -0.04 7.32 7.04 5xiaA1 ILE 380 H 0.15 0.03 -0.05 -0.55 8.25 7.83 5xiaA1 ILE 380 HA 0.10 0.12 0.42 -0.75 4.18 4.07 5xiaA1 ILE 380 HB 0.07 -0.01 0.08 -0.04 1.89 1.99 5xiaA1 ILE 380 HG12 0.08 0.06 0.02 -0.04 1.49 1.60 5xiaA1 ILE 380 HG13 0.12 -0.13 0.07 -0.04 1.21 1.23 5xiaA1 ILE 380 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 5xiaA1 ILE 380 HD13 0.06 0.03 0.02 -0.04 0.88 0.94 5xiaA1 ARG 381 H 0.08 0.08 -0.22 -0.55 8.46 7.84 5xiaA1 ARG 381 HA 0.07 0.04 0.28 -0.75 4.34 3.98 5xiaA1 ARG 381 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 5xiaA1 ARG 381 HB3 0.07 0.15 0.06 -0.04 1.80 2.04 5xiaA1 ARG 381 HG2 0.07 -0.03 -0.01 -0.04 1.67 1.65 5xiaA1 ARG 381 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 5xiaA1 ARG 381 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 5xiaA1 ARG 381 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 5xiaA1 LEU 382 H 0.14 0.39 -0.21 -0.55 8.37 8.14 5xiaA1 LEU 382 HA 0.18 0.02 0.40 -0.75 4.35 4.20 5xiaA1 LEU 382 HB2 0.16 0.06 0.07 -0.04 1.64 1.90 5xiaA1 LEU 382 HB3 0.22 0.06 0.15 -0.04 1.64 2.03 5xiaA1 LEU 382 HG 0.24 -0.02 -0.12 -0.04 1.64 1.69 5xiaA1 LEU 382 HD13 0.23 -0.02 0.01 -0.04 0.93 1.11 5xiaA1 LEU 382 HD23 0.19 0.02 -0.07 -0.04 0.89 0.99 5xiaA1 ASN 383 H 0.14 0.54 -0.25 -0.55 8.53 8.42 5xiaA1 ASN 383 HA 0.17 -0.02 0.47 -0.75 4.76 4.63 5xiaA1 ASN 383 HB2 0.08 0.05 0.11 -0.04 2.88 3.09 5xiaA1 ASN 383 HB3 0.08 0.04 0.15 -0.04 2.79 3.01 5xiaA1 ASN 383 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.96 5xiaA1 ASN 383 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 5xiaA1 GLN 384 H 0.08 0.60 -0.03 -0.55 8.47 8.57 5xiaA1 GLN 384 HA 0.03 -0.04 0.38 -0.75 4.36 3.98 5xiaA1 GLN 384 HB2 0.04 -0.03 0.05 -0.04 2.15 2.17 5xiaA1 GLN 384 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 5xiaA1 GLN 384 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 5xiaA1 GLN 384 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 5xiaA1 GLN 384 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 5xiaA1 GLN 384 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.63 5xiaA1 LEU 385 H 0.11 0.66 -0.09 -0.55 8.37 8.51 5xiaA1 LEU 385 HA 0.10 -0.02 0.44 -0.75 4.35 4.12 5xiaA1 LEU 385 HB2 0.23 0.17 0.17 -0.04 1.64 2.17 5xiaA1 LEU 385 HB3 0.29 -0.03 0.01 -0.04 1.64 1.87 5xiaA1 LEU 385 HG 0.11 0.09 -0.01 -0.04 1.64 1.79 5xiaA1 LEU 385 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.86 5xiaA1 LEU 385 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 5xiaA1 ALA 386 H 0.17 0.56 -0.06 -0.55 8.40 8.52 5xiaA1 ALA 386 HA -0.62 0.02 0.41 -0.75 4.34 3.40 5xiaA1 ALA 386 HB3 -0.00 0.01 0.11 -0.04 1.41 1.50 5xiaA1 ILE 387 H -0.05 0.58 -0.09 -0.55 8.25 8.13 5xiaA1 ILE 387 HA -0.28 -0.05 0.37 -0.75 4.18 3.47 5xiaA1 ILE 387 HB -0.06 0.11 0.13 -0.04 1.89 2.03 5xiaA1 ILE 387 HG12 0.00 0.29 0.11 -0.04 1.49 1.86 5xiaA1 ILE 387 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.11 5xiaA1 ILE 387 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.74 5xiaA1 ILE 387 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 5xiaA1 GLU 388 H -0.08 0.63 -0.13 -0.55 8.60 8.47 5xiaA1 GLU 388 HA -0.11 -0.02 0.41 -0.75 4.29 3.81 5xiaA1 GLU 388 HB2 -0.07 0.18 0.14 -0.04 2.09 2.29 5xiaA1 GLU 388 HB3 -0.12 -0.08 -0.07 -0.04 1.99 1.68 5xiaA1 GLU 388 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.17 5xiaA1 GLU 388 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.25 5xiaA1 HIS 389 H -0.09 0.55 -0.15 -0.55 8.41 8.18 5xiaA1 HIS 389 HA -0.04 -0.12 0.51 -0.75 4.63 4.23 5xiaA1 HIS 389 HB2 -0.14 0.10 0.18 -0.04 3.26 3.37 5xiaA1 HIS 389 HB3 0.03 0.07 0.05 -0.04 3.20 3.30 5xiaA1 HIS 389 HD2 0.29 0.06 -0.04 -0.04 6.97 7.24 5xiaA1 HIS 389 HE1 0.09 0.07 -0.06 -0.04 7.75 7.80 5xiaA1 LEU 390 H -0.54 0.53 0.03 -0.55 8.37 7.85 5xiaA1 LEU 390 HA -0.46 0.03 0.37 -0.75 4.35 3.54 5xiaA1 LEU 390 HB2 -1.44 -0.03 0.09 -0.04 1.64 0.22 5xiaA1 LEU 390 HB3 -0.52 0.05 0.17 -0.04 1.64 1.30 5xiaA1 LEU 390 HG -0.26 0.04 -0.23 -0.04 1.64 1.16 5xiaA1 LEU 390 HD13 -0.32 -0.00 0.03 -0.04 0.93 0.60 5xiaA1 LEU 390 HD23 -0.28 -0.04 -0.07 -0.04 0.89 0.46 5xiaA1 LEU 391 H -0.19 0.57 -0.16 -0.55 8.37 8.04 5xiaA1 LEU 391 HA -0.11 0.06 0.52 -0.75 4.35 4.07 5xiaA1 LEU 391 HB2 -0.11 0.05 0.07 -0.04 1.64 1.61 5xiaA1 LEU 391 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.57 5xiaA1 LEU 391 HG -0.12 0.18 -0.01 -0.04 1.64 1.64 5xiaA1 LEU 391 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.76 5xiaA1 LEU 391 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.68 5xiaA1 GLY 392 H -0.10 0.39 -0.49 -0.55 8.43 7.68 5xiaA1 GLY 392 HA2 -0.04 0.05 0.37 -0.51 4.01 3.87 5xiaA1 GLY 392 HA3 -0.03 0.04 0.39 -0.51 4.01 3.89 5xiaA1 SER 393 H -0.11 0.47 0.01 -0.55 8.46 8.29 5xiaA1 SER 393 HA -0.05 0.22 0.78 -0.75 4.49 4.68 5xiaA1 SER 393 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.91 5xiaA1 SER 393 HB3 -0.06 0.05 -0.09 -0.04 3.93 3.79 5xiaA1 ARG 394 H -0.14 0.02 -0.11 -0.55 8.46 7.68 5xiaA1 ARG 394 HA -0.12 0.14 0.33 -0.75 4.34 3.93 5xiaA1 ARG 394 HB2 -0.47 0.05 -0.36 -0.04 1.90 1.08 5xiaA1 ARG 394 HB3 -0.88 0.03 -0.04 -0.04 1.80 0.86 5xiaA1 ARG 394 HG2 -0.13 0.02 0.02 -0.04 1.67 1.53 5xiaA1 ARG 394 HG3 -0.16 0.00 -0.16 -0.04 1.67 1.32 5xiaA1 ARG 394 HD2 -0.16 0.04 -0.04 -0.04 3.22 3.03 5xiaA1 ARG 394 HD3 -0.39 0.01 -0.03 -0.04 3.22 2.77