============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 12 1.000 94.146 5.948 -43.823 -99.200 -91.000 PHE 19 1.000 87.332 9.882 -43.541 -99.200 -91.000 TYR 38 0.840 96.480 20.119 -44.698 -99.200 -91.000 HIS 50 0.900 104.399 16.517 -33.738 -99.200 -91.000 HIS 74 0.900 85.602 1.826 -40.972 -99.200 -91.000 TRP 79 1.040 95.449 18.650 -35.230 -99.200 -91.000 TRP6 79 1.020 95.760 18.886 -32.877 -99.200 -91.000 PHE 87 1.000 102.031 30.297 -38.884 -99.200 -91.000 TYR 89 0.840 101.434 28.751 -28.533 -99.200 -91.000 TYR 119 0.840 74.811 39.337 -32.008 -99.200 -91.000 PHE 128 1.000 90.993 37.253 -35.668 -99.200 -91.000 TYR 132 0.840 90.527 46.351 -41.462 -99.200 -91.000 TYR 134 0.840 79.906 41.426 -43.674 -99.200 -91.000 PHE 146 1.000 93.494 42.311 -35.805 -99.200 -91.000 TYR 166 0.840 98.687 42.203 -28.880 -99.200 -91.000 TYR 169 0.840 84.895 44.325 -26.250 -99.200 -91.000 HIS 172 0.900 91.549 37.538 -29.009 -99.200 -91.000 PHE 173 1.000 86.460 30.699 -23.018 -99.200 -91.000 TYR 189 0.840 76.121 21.733 -25.275 -99.200 -91.000 TRP 202 1.040 74.288 30.323 -29.437 -99.200 -91.000 TRP6 202 1.020 74.744 29.578 -31.641 -99.200 -91.000 PHE 205 1.000 72.754 35.255 -19.054 -99.200 -91.000 TRP 207 1.040 77.015 33.788 -16.938 -99.200 -91.000 TRP6 207 1.020 79.340 33.726 -17.411 -99.200 -91.000 TYR 209 0.840 68.238 25.970 -15.664 -99.200 -91.000 PHE 217 1.000 82.184 21.388 -25.559 -99.200 -91.000 TYR 222 0.840 86.820 17.085 -22.713 -99.200 -91.000 PHE 230 1.000 84.136 37.050 -32.784 -99.200 -91.000 TRP 231 1.040 79.286 39.594 -26.133 -99.200 -91.000 TRP6 231 1.020 79.731 39.332 -23.806 -99.200 -91.000 PHE 239 1.000 94.288 53.559 -31.423 -99.200 -91.000 PHE 242 1.000 100.202 55.682 -23.493 -99.200 -91.000 PHE 246 1.000 109.467 52.770 -18.439 -99.200 -91.000 TRP 279 1.040 108.242 40.963 -29.227 -99.200 -91.000 TRP6 279 1.020 107.441 38.805 -28.646 -99.200 -91.000 HIS 285 0.900 110.190 43.839 -40.428 -99.200 -91.000 TYR 291 0.840 123.114 46.125 -34.390 -99.200 -91.000 HIS 297 0.900 124.828 34.836 -24.011 -99.200 -91.000 TRP 315 1.040 112.346 45.924 -19.162 -99.200 -91.000 TRP6 315 1.020 111.687 43.708 -19.754 -99.200 -91.000 TYR 318 0.840 105.296 49.889 -28.679 -99.200 -91.000 TYR 322 0.840 91.428 51.613 -27.167 -99.200 -91.000 TRP 332 1.040 98.430 62.641 -22.972 -99.200 -91.000 TRP6 332 1.020 99.713 60.691 -23.431 -99.200 -91.000 PHE 339 1.000 103.960 55.602 -17.550 -99.200 -91.000 PHE 359 1.000 103.529 55.159 -31.601 -99.200 -91.000 TYR 361 0.840 104.206 45.249 -34.496 -99.200 -91.000 PHE 375 1.000 103.812 35.797 -38.904 -99.200 -91.000 TYR 378 0.840 108.031 33.409 -36.616 -99.200 -91.000 TRP 380 1.040 117.394 37.856 -32.695 -99.200 -91.000 TRP6 380 1.020 118.458 39.988 -32.755 -99.200 -91.000 TRP 388 1.040 104.776 31.208 -29.990 -99.200 -91.000 TRP6 388 1.020 105.753 33.346 -30.301 -99.200 -91.000 PHE 389 1.000 108.838 28.682 -20.414 -99.200 -91.000 HIS 412 0.900 121.781 35.144 -21.999 -99.200 -91.000 TYR 414 0.840 120.089 24.025 -22.682 -99.200 -91.000 TYR 418 0.840 113.749 37.719 -21.297 -99.200 -91.000 PHE 422 1.000 107.268 40.451 -18.275 -99.200 -91.000 HIS 430 0.900 98.111 35.571 -21.403 -99.200 -91.000 HIS 431 0.900 108.263 36.375 -18.765 -99.200 -91.000 TYR 437 0.840 114.587 25.901 -32.837 -99.200 -91.000 PHE 452 1.000 109.047 24.970 -24.922 -99.200 -91.000 PHE 459 1.000 110.151 30.424 -15.990 -99.200 -91.000 TYR 464 0.840 106.805 31.657 -11.175 -99.200 -91.000 TYR 467 0.840 98.562 31.564 -23.043 -99.200 -91.000 PHE 473 1.000 108.700 20.336 -25.313 -99.200 -91.000 TYR 481 0.840 98.321 23.858 -15.280 -99.200 -91.000 HIS 490 0.900 93.216 11.479 -19.316 -99.200 -91.000 PHE 515 1.000 96.776 10.351 -15.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1diqA1 ALA 7 HA -0.02 -0.07 0.19 -0.75 4.34 3.69 1diqA1 ALA 7 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.36 1diqA1 VAL 8 H -0.04 0.15 0.09 -0.55 8.24 7.89 1diqA1 VAL 8 HA -0.08 0.01 0.64 -0.75 4.13 3.94 1diqA1 VAL 8 HB -0.05 -0.09 0.03 -0.04 2.12 1.97 1diqA1 VAL 8 HG13 -0.03 0.01 0.10 -0.04 0.97 1.00 1diqA1 VAL 8 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.62 1diqA1 LEU 9 H -0.13 0.15 0.19 -0.55 8.37 8.02 1diqA1 LEU 9 HA -0.52 0.18 0.82 -0.75 4.35 4.07 1diqA1 LEU 9 HB2 -0.13 -0.08 0.05 -0.04 1.64 1.44 1diqA1 LEU 9 HB3 -0.19 0.24 0.01 -0.04 1.64 1.66 1diqA1 LEU 9 HG -0.09 -0.12 -0.07 -0.04 1.64 1.31 1diqA1 LEU 9 HD13 -0.35 0.02 -0.09 -0.04 0.93 0.46 1diqA1 LEU 9 HD23 -0.09 -0.02 -0.25 -0.04 0.89 0.49 1diqA1 PRO 10 HA -0.06 0.11 0.48 -0.51 4.44 4.45 1diqA1 PRO 10 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 1diqA1 PRO 10 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 1diqA1 PRO 10 HG2 0.14 -0.05 0.07 -0.04 2.03 2.15 1diqA1 PRO 10 HG3 -0.02 0.26 0.14 -0.04 2.03 2.37 1diqA1 PRO 10 HD2 -0.27 0.02 0.14 -0.04 3.68 3.53 1diqA1 PRO 10 HD3 -0.81 0.10 0.18 -0.04 3.65 3.08 1diqA1 LYS 11 H -0.02 0.20 0.13 -0.55 8.42 8.18 1diqA1 LYS 11 HA -0.03 -0.03 0.44 -0.75 4.32 3.95 1diqA1 LYS 11 HB2 -0.03 0.08 0.15 -0.04 1.87 2.04 1diqA1 LYS 11 HB3 -0.00 0.02 0.16 -0.04 1.79 1.94 1diqA1 LYS 11 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1diqA1 LYS 11 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.40 1diqA1 LYS 11 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1diqA1 LYS 11 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1diqA1 LYS 11 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1diqA1 LYS 11 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1diqA1 GLY 12 H -0.01 0.10 0.18 -0.55 8.43 8.16 1diqA1 GLY 12 HA2 0.00 -0.07 0.33 -0.51 4.01 3.76 1diqA1 GLY 12 HA3 0.01 0.14 0.42 -0.51 4.01 4.08 1diqA1 VAL 13 H 0.00 0.50 -0.45 -0.55 8.24 7.74 1diqA1 VAL 13 HA 0.04 0.07 0.82 -0.75 4.13 4.31 1diqA1 VAL 13 HB 0.03 0.05 0.03 -0.04 2.12 2.18 1diqA1 VAL 13 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1diqA1 VAL 13 HG23 0.08 0.03 -0.11 -0.04 0.95 0.91 1diqA1 THR 14 H 0.04 0.12 0.17 -0.55 8.28 8.06 1diqA1 THR 14 HA 0.01 0.19 0.57 -0.75 4.39 4.40 1diqA1 THR 14 HB 0.02 -0.09 0.12 -0.04 4.32 4.32 1diqA1 THR 14 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 1diqA1 GLN 15 H 0.02 0.19 0.16 -0.55 8.47 8.29 1diqA1 GLN 15 HA 0.09 0.16 0.32 -0.75 4.36 4.18 1diqA1 GLN 15 HB2 0.02 0.10 0.13 -0.04 2.15 2.35 1diqA1 GLN 15 HB3 0.02 -0.06 0.13 -0.04 2.02 2.08 1diqA1 GLN 15 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1diqA1 GLN 15 HG3 0.05 -0.04 -0.11 -0.04 2.39 2.25 1diqA1 GLN 15 HE21 0.17 0.09 -0.00 -0.04 6.97 7.18 1diqA1 GLN 15 HE22 0.11 -0.08 0.02 -0.04 7.69 7.71 1diqA1 GLY 16 H 0.03 0.04 -0.30 -0.55 8.43 7.66 1diqA1 GLY 16 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 1diqA1 GLY 16 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 1diqA1 GLU 17 H 0.03 0.11 -0.05 -0.55 8.60 8.14 1diqA1 GLU 17 HA -0.08 0.05 0.45 -0.75 4.29 3.95 1diqA1 GLU 17 HB2 0.06 -0.00 0.17 -0.04 2.09 2.28 1diqA1 GLU 17 HB3 0.07 0.17 0.07 -0.04 1.99 2.26 1diqA1 GLU 17 HG2 0.04 -0.13 0.07 -0.04 2.34 2.27 1diqA1 GLU 17 HG3 0.06 0.09 0.08 -0.04 2.34 2.53 1diqA1 PHE 18 H 0.16 0.43 -0.26 -0.55 8.34 8.11 1diqA1 PHE 18 HA -0.05 0.09 0.36 -0.75 4.62 4.26 1diqA1 PHE 18 HB2 -0.00 0.09 -0.04 -0.04 3.15 3.16 1diqA1 PHE 18 HB3 -0.01 0.06 0.01 -0.04 3.06 3.08 1diqA1 PHE 18 HD2 0.03 0.01 -0.06 -0.04 7.28 7.21 1diqA1 PHE 18 HE2 0.07 0.00 -0.05 -0.04 7.38 7.36 1diqA1 PHE 18 HZ 0.06 0.09 -0.23 -0.04 7.32 7.19 1diqA1 ASN 19 H 0.02 0.33 -0.29 -0.55 8.53 8.04 1diqA1 ASN 19 HA -0.18 0.04 0.44 -0.75 4.76 4.30 1diqA1 ASN 19 HB2 -0.02 0.13 0.22 -0.04 2.88 3.16 1diqA1 ASN 19 HB3 -0.05 -0.07 0.02 -0.04 2.79 2.65 1diqA1 ASN 19 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 1diqA1 ASN 19 HD22 -0.03 -0.06 0.04 -0.04 7.74 7.66 1diqA1 LYS 20 H -0.21 0.39 -0.20 -0.55 8.42 7.84 1diqA1 LYS 20 HA -0.18 0.02 0.39 -0.75 4.32 3.80 1diqA1 LYS 20 HB2 -0.56 0.16 0.14 -0.04 1.87 1.57 1diqA1 LYS 20 HB3 -0.31 -0.03 0.04 -0.04 1.79 1.46 1diqA1 LYS 20 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 1diqA1 LYS 20 HG3 -0.12 0.19 0.08 -0.04 1.46 1.56 1diqA1 LYS 20 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 1diqA1 LYS 20 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1diqA1 LYS 20 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1diqA1 LYS 20 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 1diqA1 ALA 21 H -0.46 0.40 -0.29 -0.55 8.40 7.50 1diqA1 ALA 21 HA -0.44 0.02 0.34 -0.75 4.34 3.51 1diqA1 ALA 21 HB3 -0.41 0.07 0.08 -0.04 1.41 1.11 1diqA1 VAL 22 H -0.47 0.58 -0.09 -0.55 8.24 7.71 1diqA1 VAL 22 HA -0.02 0.00 0.34 -0.75 4.13 3.70 1diqA1 VAL 22 HB -0.25 0.08 0.10 -0.04 2.12 2.02 1diqA1 VAL 22 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 1diqA1 VAL 22 HG23 -0.70 0.10 0.01 -0.04 0.95 0.31 1diqA1 GLN 23 H -0.21 0.42 -0.41 -0.55 8.47 7.71 1diqA1 GLN 23 HA -0.06 -0.01 0.37 -0.75 4.36 3.91 1diqA1 GLN 23 HB2 -0.10 0.14 0.14 -0.04 2.15 2.29 1diqA1 GLN 23 HB3 -0.11 0.15 0.15 -0.04 2.02 2.17 1diqA1 GLN 23 HG2 -0.05 -0.02 0.00 -0.04 2.40 2.29 1diqA1 GLN 23 HG3 -0.04 -0.02 -0.07 -0.04 2.39 2.22 1diqA1 GLN 23 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1diqA1 GLN 23 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 1diqA1 LYS 24 H -0.21 0.48 -0.16 -0.55 8.42 7.98 1diqA1 LYS 24 HA -0.05 0.00 0.43 -0.75 4.32 3.95 1diqA1 LYS 24 HB2 -0.23 0.15 0.16 -0.04 1.87 1.92 1diqA1 LYS 24 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.62 1diqA1 LYS 24 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1diqA1 LYS 24 HG3 -0.06 0.06 0.03 -0.04 1.46 1.44 1diqA1 LYS 24 HD2 0.15 0.04 -0.09 -0.04 1.69 1.74 1diqA1 LYS 24 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1diqA1 LYS 24 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1diqA1 LYS 24 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1diqA1 PHE 25 H -0.21 0.52 -0.17 -0.55 8.34 7.93 1diqA1 PHE 25 HA -0.01 -0.00 0.34 -0.75 4.62 4.20 1diqA1 PHE 25 HB2 -0.07 0.12 0.15 -0.04 3.15 3.31 1diqA1 PHE 25 HB3 -0.03 -0.04 -0.05 -0.04 3.06 2.90 1diqA1 PHE 25 HD2 -0.06 -0.05 -0.08 -0.04 7.28 7.04 1diqA1 PHE 25 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.29 1diqA1 PHE 25 HZ 0.04 0.03 -0.13 -0.04 7.32 7.22 1diqA1 ARG 26 H 0.08 0.56 -0.17 -0.55 8.46 8.38 1diqA1 ARG 26 HA 0.06 0.13 0.27 -0.75 4.34 4.04 1diqA1 ARG 26 HB2 0.01 0.16 0.13 -0.04 1.90 2.16 1diqA1 ARG 26 HB3 0.02 -0.11 -0.07 -0.04 1.80 1.59 1diqA1 ARG 26 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 1diqA1 ARG 26 HG3 0.04 0.26 0.10 -0.04 1.67 2.03 1diqA1 ARG 26 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.16 1diqA1 ARG 26 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1diqA1 ALA 27 H 0.02 0.45 -0.21 -0.55 8.40 8.11 1diqA1 ALA 27 HA 0.01 -0.02 0.32 -0.75 4.34 3.91 1diqA1 ALA 27 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1diqA1 LEU 28 H 0.06 0.36 -0.35 -0.55 8.37 7.89 1diqA1 LEU 28 HA 0.03 0.04 0.54 -0.75 4.35 4.20 1diqA1 LEU 28 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 1diqA1 LEU 28 HB3 0.10 0.10 0.16 -0.04 1.64 1.96 1diqA1 LEU 28 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 1diqA1 LEU 28 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 1diqA1 LEU 28 HD23 0.03 -0.02 0.01 -0.04 0.89 0.88 1diqA1 LEU 29 H 0.07 0.65 0.09 -0.55 8.37 8.63 1diqA1 LEU 29 HA 0.03 0.10 0.83 -0.75 4.35 4.55 1diqA1 LEU 29 HB2 0.04 0.13 -0.01 -0.04 1.64 1.75 1diqA1 LEU 29 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1diqA1 LEU 29 HG 0.06 -0.03 -0.07 -0.04 1.64 1.56 1diqA1 LEU 29 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.74 1diqA1 LEU 29 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1diqA1 GLY 30 H 0.03 0.57 0.09 -0.55 8.43 8.57 1diqA1 GLY 30 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 1diqA1 GLY 30 HA3 0.02 0.11 0.84 -0.51 4.01 4.47 1diqA1 ASP 31 H 0.02 0.13 0.17 -0.55 8.40 8.17 1diqA1 ASP 31 HA 0.02 0.19 0.64 -0.75 4.63 4.73 1diqA1 ASP 31 HB2 0.02 -0.03 0.17 -0.04 2.71 2.82 1diqA1 ASP 31 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 1diqA1 ASP 32 H 0.02 0.08 -0.00 -0.55 8.40 7.94 1diqA1 ASP 32 HA 0.02 0.18 0.54 -0.75 4.63 4.61 1diqA1 ASP 32 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 1diqA1 ASP 32 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1diqA1 ASN 33 H 0.02 0.13 -0.67 -0.55 8.53 7.46 1diqA1 ASN 33 HA 0.01 0.17 0.74 -0.75 4.76 4.92 1diqA1 ASN 33 HB2 0.01 0.09 -0.22 -0.04 2.88 2.72 1diqA1 ASN 33 HB3 -0.00 -0.02 0.13 -0.04 2.79 2.86 1diqA1 ASN 33 HD21 0.01 -0.11 0.02 -0.04 7.03 6.91 1diqA1 ASN 33 HD22 0.01 0.49 0.08 -0.04 7.74 8.29 1diqA1 VAL 34 H 0.02 0.32 -0.29 -0.55 8.24 7.74 1diqA1 VAL 34 HA -0.03 0.17 0.92 -0.75 4.13 4.44 1diqA1 VAL 34 HB 0.04 0.03 0.14 -0.04 2.12 2.28 1diqA1 VAL 34 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1diqA1 VAL 34 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1diqA1 LEU 35 H -0.00 0.74 0.24 -0.55 8.37 8.81 1diqA1 LEU 35 HA 0.05 0.05 0.92 -0.75 4.35 4.62 1diqA1 LEU 35 HB2 0.04 0.12 0.20 -0.04 1.64 1.96 1diqA1 LEU 35 HB3 0.09 -0.05 -0.05 -0.04 1.64 1.58 1diqA1 LEU 35 HG 0.08 -0.05 -0.05 -0.04 1.64 1.57 1diqA1 LEU 35 HD13 0.05 0.03 -0.39 -0.04 0.93 0.58 1diqA1 LEU 35 HD23 0.20 0.02 -0.08 -0.04 0.89 0.98 1diqA1 VAL 36 H 0.06 0.07 0.16 -0.55 8.24 7.98 1diqA1 VAL 36 HA 0.10 0.33 1.02 -0.75 4.13 4.83 1diqA1 VAL 36 HB 0.12 0.04 0.08 -0.04 2.12 2.32 1diqA1 VAL 36 HG13 0.11 0.03 -0.08 -0.04 0.97 0.99 1diqA1 VAL 36 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1diqA1 GLU 37 H 0.06 -0.01 0.15 -0.55 8.60 8.25 1diqA1 GLU 37 HA 0.05 0.17 0.69 -0.75 4.29 4.45 1diqA1 GLU 37 HB2 0.04 -0.00 0.17 -0.04 2.09 2.26 1diqA1 GLU 37 HB3 0.04 -0.10 0.03 -0.04 1.99 1.91 1diqA1 GLU 37 HG2 0.03 0.05 0.06 -0.04 2.34 2.45 1diqA1 GLU 37 HG3 0.04 0.01 0.06 -0.04 2.34 2.40 1diqA1 SER 38 H 0.04 0.22 0.19 -0.55 8.46 8.36 1diqA1 SER 38 HA 0.05 0.14 0.25 -0.75 4.49 4.18 1diqA1 SER 38 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 1diqA1 SER 38 HB3 0.03 0.12 0.14 -0.04 3.93 4.18 1diqA1 ASP 39 H 0.04 0.07 -0.30 -0.55 8.40 7.66 1diqA1 ASP 39 HA 0.03 0.16 0.63 -0.75 4.63 4.70 1diqA1 ASP 39 HB2 0.02 0.05 0.11 -0.04 2.71 2.84 1diqA1 ASP 39 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1diqA1 GLN 40 H 0.06 0.39 -0.18 -0.55 8.47 8.20 1diqA1 GLN 40 HA 0.05 0.14 0.60 -0.75 4.36 4.41 1diqA1 GLN 40 HB2 0.08 0.12 0.01 -0.04 2.15 2.32 1diqA1 GLN 40 HB3 0.10 0.04 0.03 -0.04 2.02 2.14 1diqA1 GLN 40 HG2 0.04 0.04 -0.03 -0.04 2.40 2.42 1diqA1 GLN 40 HG3 0.05 -0.13 -0.01 -0.04 2.39 2.25 1diqA1 GLN 40 HE21 0.04 0.08 0.05 -0.04 6.97 7.10 1diqA1 GLN 40 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 1diqA1 LEU 41 H 0.09 0.13 -0.20 -0.55 8.37 7.84 1diqA1 LEU 41 HA 0.34 0.13 0.55 -0.75 4.35 4.61 1diqA1 LEU 41 HB2 0.08 -0.05 -0.08 -0.04 1.64 1.55 1diqA1 LEU 41 HB3 0.10 0.04 -0.12 -0.04 1.64 1.62 1diqA1 LEU 41 HG 0.05 0.03 -0.25 -0.04 1.64 1.43 1diqA1 LEU 41 HD13 0.07 -0.03 -0.31 -0.04 0.93 0.63 1diqA1 LEU 41 HD23 0.06 0.02 -0.45 -0.04 0.89 0.48 1diqA1 VAL 42 H 0.07 0.15 -0.33 -0.55 8.24 7.59 1diqA1 VAL 42 HA 0.06 0.01 0.28 -0.75 4.13 3.73 1diqA1 VAL 42 HB 0.03 0.08 0.09 -0.04 2.12 2.28 1diqA1 VAL 42 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 1diqA1 VAL 42 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 1diqA1 PRO 43 HA -0.02 0.06 0.54 -0.51 4.44 4.51 1diqA1 PRO 43 HB2 -0.21 0.04 -0.02 -0.04 2.28 2.05 1diqA1 PRO 43 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 1diqA1 PRO 43 HG2 -0.32 0.11 -0.08 -0.04 2.03 1.71 1diqA1 PRO 43 HG3 -0.12 0.02 -0.01 -0.04 2.03 1.88 1diqA1 PRO 43 HD2 0.03 0.07 -0.56 -0.04 3.68 3.18 1diqA1 PRO 43 HD3 -0.01 0.09 -0.05 -0.04 3.65 3.64 1diqA1 TYR 44 H 0.15 0.44 -0.34 -0.55 8.29 7.99 1diqA1 TYR 44 HA 0.07 0.06 0.54 -0.75 4.56 4.48 1diqA1 TYR 44 HB2 0.05 0.19 0.06 -0.04 3.06 3.31 1diqA1 TYR 44 HB3 0.07 0.05 -0.03 -0.04 2.98 3.03 1diqA1 TYR 44 HD2 0.06 0.05 0.03 -0.04 7.15 7.25 1diqA1 TYR 44 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1diqA1 ASN 45 H 0.12 0.24 -0.25 -0.55 8.53 8.10 1diqA1 ASN 45 HA 0.08 0.20 0.48 -0.75 4.76 4.77 1diqA1 ASN 45 HB2 0.08 0.04 0.05 -0.04 2.88 3.00 1diqA1 ASN 45 HB3 0.05 -0.05 -0.05 -0.04 2.79 2.70 1diqA1 ASN 45 HD21 0.04 0.30 -0.16 -0.04 7.03 7.16 1diqA1 ASN 45 HD22 0.05 -0.01 0.13 -0.04 7.74 7.86 1diqA1 LYS 46 H 0.06 0.18 -0.32 -0.55 8.42 7.78 1diqA1 LYS 46 HA 0.02 -0.01 0.45 -0.75 4.32 4.02 1diqA1 LYS 46 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1diqA1 LYS 46 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 1diqA1 LYS 46 HG2 -0.01 0.08 -0.10 -0.04 1.46 1.38 1diqA1 LYS 46 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1diqA1 LYS 46 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1diqA1 LYS 46 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1diqA1 LYS 46 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 1diqA1 LYS 46 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1diqA1 ILE 47 H 0.00 0.19 0.30 -0.55 8.25 8.20 1diqA1 ILE 47 HA 0.02 0.08 0.82 -0.75 4.18 4.35 1diqA1 ILE 47 HB -0.06 -0.27 0.10 -0.04 1.89 1.62 1diqA1 ILE 47 HG12 0.01 0.13 0.13 -0.04 1.49 1.72 1diqA1 ILE 47 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 1diqA1 ILE 47 HG23 -0.05 0.09 -0.17 -0.04 0.93 0.75 1diqA1 ILE 47 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 1diqA1 MET 48 H -0.04 0.03 0.16 -0.55 8.47 8.07 1diqA1 MET 48 HA -0.14 0.41 0.94 -0.75 4.52 4.97 1diqA1 MET 48 HB2 -0.19 0.00 0.21 -0.04 2.15 2.13 1diqA1 MET 48 HB3 -0.33 -0.15 0.25 -0.04 2.03 1.76 1diqA1 MET 48 HG2 -0.21 0.21 -0.07 -0.04 2.63 2.52 1diqA1 MET 48 HG3 -0.06 -0.10 -0.10 -0.04 2.56 2.26 1diqA1 MET 48 HE3 -0.77 0.04 -0.16 -0.04 2.10 1.18 1diqA1 MET 49 H -0.04 0.02 -0.10 -0.55 8.47 7.80 1diqA1 MET 49 HA -0.01 0.15 0.52 -0.75 4.52 4.43 1diqA1 MET 49 HB2 -0.06 0.06 -0.01 -0.04 2.15 2.11 1diqA1 MET 49 HB3 -0.02 0.06 -0.04 -0.04 2.03 1.99 1diqA1 MET 49 HG2 -0.08 0.05 -0.05 -0.04 2.63 2.50 1diqA1 MET 49 HG3 -0.08 -0.17 0.00 -0.04 2.56 2.27 1diqA1 MET 49 HE3 -0.52 0.06 -0.05 -0.04 2.10 1.56 1diqA1 PRO 50 HA 0.09 0.13 0.50 -0.51 4.44 4.64 1diqA1 PRO 50 HB2 -0.10 0.09 0.16 -0.04 2.28 2.39 1diqA1 PRO 50 HB3 -0.35 0.01 0.05 -0.04 2.02 1.68 1diqA1 PRO 50 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1diqA1 PRO 50 HG3 -0.13 0.03 -0.10 -0.04 2.03 1.79 1diqA1 PRO 50 HD2 -0.02 0.02 0.10 -0.04 3.68 3.74 1diqA1 PRO 50 HD3 -0.05 0.17 0.04 -0.04 3.65 3.77 1diqA1 VAL 51 H 0.04 0.72 -0.18 -0.55 8.24 8.27 1diqA1 VAL 51 HA 0.01 0.05 0.49 -0.75 4.13 3.93 1diqA1 VAL 51 HB 0.01 0.07 -0.29 -0.04 2.12 1.87 1diqA1 VAL 51 HG13 0.12 0.00 -0.30 -0.04 0.97 0.75 1diqA1 VAL 51 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1diqA1 GLU 52 H 0.00 0.10 0.10 -0.55 8.60 8.26 1diqA1 GLU 52 HA 0.01 0.17 0.55 -0.75 4.29 4.27 1diqA1 GLU 52 HB2 -0.01 -0.14 -0.03 -0.04 2.09 1.87 1diqA1 GLU 52 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 1diqA1 GLU 52 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 1diqA1 GLU 52 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1diqA1 ASN 53 H 0.01 0.16 0.16 -0.55 8.53 8.31 1diqA1 ASN 53 HA 0.04 0.19 0.28 -0.75 4.76 4.52 1diqA1 ASN 53 HB2 0.01 -0.07 0.11 -0.04 2.88 2.88 1diqA1 ASN 53 HB3 0.02 0.08 0.01 -0.04 2.79 2.86 1diqA1 ASN 53 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1diqA1 ASN 53 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1diqA1 ALA 54 H -0.01 0.02 -0.28 -0.55 8.40 7.58 1diqA1 ALA 54 HA -0.02 0.09 0.27 -0.75 4.34 3.93 1diqA1 ALA 54 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1diqA1 ALA 55 H -0.05 0.30 -0.35 -0.55 8.40 7.76 1diqA1 ALA 55 HA -0.17 0.04 0.36 -0.75 4.34 3.82 1diqA1 ALA 55 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 1diqA1 HIS 56 H -0.02 0.41 -0.41 -0.55 8.41 7.84 1diqA1 HIS 56 HA -0.12 0.17 0.39 -0.75 4.63 4.32 1diqA1 HIS 56 HB2 -0.07 -0.04 -0.05 -0.04 3.26 3.07 1diqA1 HIS 56 HB3 -0.13 0.07 0.02 -0.04 3.20 3.12 1diqA1 HIS 56 HD2 -0.06 -0.04 -0.28 -0.04 6.97 6.55 1diqA1 HIS 56 HE1 -0.13 0.06 -0.15 -0.04 7.75 7.49 1diqA1 ALA 57 H -0.05 0.21 -0.13 -0.55 8.40 7.88 1diqA1 ALA 57 HA 0.01 0.15 0.61 -0.75 4.34 4.36 1diqA1 ALA 57 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1diqA1 PRO 58 HA -0.03 0.16 0.65 -0.51 4.44 4.71 1diqA1 PRO 58 HB2 -0.03 0.03 0.07 -0.04 2.28 2.30 1diqA1 PRO 58 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 1diqA1 PRO 58 HG2 0.03 -0.06 -0.04 -0.04 2.03 1.91 1diqA1 PRO 58 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 1diqA1 PRO 58 HD2 0.04 -0.01 0.17 -0.04 3.68 3.83 1diqA1 PRO 58 HD3 0.02 0.30 0.12 -0.04 3.65 4.05 1diqA1 SER 59 H 0.00 0.43 -0.08 -0.55 8.46 8.27 1diqA1 SER 59 HA -0.05 0.17 0.69 -0.75 4.49 4.53 1diqA1 SER 59 HB2 -0.46 0.01 0.05 -0.04 3.95 3.51 1diqA1 SER 59 HB3 -0.19 -0.04 -0.20 -0.04 3.93 3.45 1diqA1 ALA 60 H 0.07 0.20 0.16 -0.55 8.40 8.29 1diqA1 ALA 60 HA 0.10 0.23 0.55 -0.75 4.34 4.46 1diqA1 ALA 60 HB3 0.25 -0.00 -0.06 -0.04 1.41 1.56 1diqA1 ALA 61 H -0.02 0.47 0.26 -0.55 8.40 8.56 1diqA1 ALA 61 HA -0.18 0.19 0.90 -0.75 4.34 4.50 1diqA1 ALA 61 HB3 -0.33 0.00 0.02 -0.04 1.41 1.07 1diqA1 VAL 62 H -0.17 0.65 0.36 -0.55 8.24 8.53 1diqA1 VAL 62 HA -0.11 0.36 1.16 -0.75 4.13 4.79 1diqA1 VAL 62 HB -0.25 0.02 0.01 -0.04 2.12 1.86 1diqA1 VAL 62 HG13 -0.60 -0.02 -0.09 -0.04 0.97 0.22 1diqA1 VAL 62 HG23 -0.39 -0.02 -0.00 -0.04 0.95 0.50 1diqA1 THR 63 H -0.04 0.64 0.27 -0.55 8.28 8.60 1diqA1 THR 63 HA -0.02 0.35 1.22 -0.75 4.39 5.18 1diqA1 THR 63 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 1diqA1 THR 63 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 1diqA1 ALA 64 H -0.03 0.22 0.06 -0.55 8.40 8.10 1diqA1 ALA 64 HA -0.01 0.14 0.73 -0.75 4.34 4.44 1diqA1 ALA 64 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1diqA1 THR 65 H -0.00 -0.00 0.20 -0.55 8.28 7.93 1diqA1 THR 65 HA -0.00 0.22 0.82 -0.75 4.39 4.67 1diqA1 THR 65 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 1diqA1 THR 65 HG23 0.00 0.05 -0.18 -0.04 1.22 1.05 1diqA1 THR 66 H 0.00 0.00 0.21 -0.55 8.28 7.95 1diqA1 THR 66 HA 0.00 0.32 0.92 -0.75 4.39 4.87 1diqA1 THR 66 HB 0.01 -0.02 0.15 -0.04 4.32 4.41 1diqA1 THR 66 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 1diqA1 VAL 67 H 0.01 0.25 0.16 -0.55 8.24 8.11 1diqA1 VAL 67 HA 0.00 0.12 0.37 -0.75 4.13 3.87 1diqA1 VAL 67 HB 0.01 0.00 0.11 -0.04 2.12 2.20 1diqA1 VAL 67 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 1diqA1 VAL 67 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1diqA1 GLU 68 H 0.01 0.09 -0.13 -0.55 8.60 8.02 1diqA1 GLU 68 HA 0.01 0.14 0.36 -0.75 4.29 4.04 1diqA1 GLU 68 HB2 0.01 -0.04 0.05 -0.04 2.09 2.08 1diqA1 GLU 68 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 1diqA1 GLU 68 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1diqA1 GLU 68 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1diqA1 GLN 69 H 0.01 0.11 -0.36 -0.55 8.47 7.69 1diqA1 GLN 69 HA 0.02 0.15 0.46 -0.75 4.36 4.24 1diqA1 GLN 69 HB2 0.01 0.03 0.20 -0.04 2.15 2.34 1diqA1 GLN 69 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1diqA1 GLN 69 HG2 0.02 0.16 0.00 -0.04 2.40 2.54 1diqA1 GLN 69 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 1diqA1 GLN 69 HE21 0.01 0.08 0.08 -0.04 6.97 7.11 1diqA1 GLN 69 HE22 0.02 0.11 0.06 -0.04 7.69 7.83 1diqA1 VAL 70 H 0.01 0.29 -0.12 -0.55 8.24 7.86 1diqA1 VAL 70 HA 0.00 0.05 0.39 -0.75 4.13 3.81 1diqA1 VAL 70 HB 0.00 0.10 0.14 -0.04 2.12 2.32 1diqA1 VAL 70 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1diqA1 VAL 70 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 1diqA1 GLN 71 H 0.01 0.46 -0.15 -0.55 8.47 8.25 1diqA1 GLN 71 HA 0.02 0.06 0.30 -0.75 4.36 3.99 1diqA1 GLN 71 HB2 0.02 0.10 0.14 -0.04 2.15 2.36 1diqA1 GLN 71 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 1diqA1 GLN 71 HG2 0.02 0.18 0.07 -0.04 2.40 2.62 1diqA1 GLN 71 HG3 0.01 0.08 0.05 -0.04 2.39 2.49 1diqA1 GLN 71 HE21 0.01 -0.12 0.01 -0.04 6.97 6.82 1diqA1 GLN 71 HE22 0.01 0.67 0.14 -0.04 7.69 8.47 1diqA1 GLY 72 H 0.03 0.19 -0.50 -0.55 8.43 7.61 1diqA1 GLY 72 HA2 0.04 0.03 0.43 -0.51 4.01 4.00 1diqA1 GLY 72 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 1diqA1 VAL 73 H 0.07 0.63 -0.00 -0.55 8.24 8.38 1diqA1 VAL 73 HA 0.30 -0.00 0.32 -0.75 4.13 3.99 1diqA1 VAL 73 HB 0.03 0.10 0.17 -0.04 2.12 2.38 1diqA1 VAL 73 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.77 1diqA1 VAL 73 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 1diqA1 VAL 74 H 0.06 0.44 -0.38 -0.55 8.24 7.81 1diqA1 VAL 74 HA 0.08 0.02 0.35 -0.75 4.13 3.82 1diqA1 VAL 74 HB 0.04 0.10 0.04 -0.04 2.12 2.26 1diqA1 VAL 74 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1diqA1 VAL 74 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 1diqA1 LYS 75 H 0.05 0.37 -0.22 -0.55 8.42 8.07 1diqA1 LYS 75 HA 0.01 0.06 0.42 -0.75 4.32 4.06 1diqA1 LYS 75 HB2 0.02 0.10 0.15 -0.04 1.87 2.10 1diqA1 LYS 75 HB3 0.02 0.08 0.19 -0.04 1.79 2.04 1diqA1 LYS 75 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.30 1diqA1 LYS 75 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1diqA1 LYS 75 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1diqA1 LYS 75 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1diqA1 LYS 75 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1diqA1 LYS 75 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1diqA1 ILE 76 H 0.07 0.51 -0.10 -0.55 8.25 8.18 1diqA1 ILE 76 HA -0.05 0.00 0.34 -0.75 4.18 3.72 1diqA1 ILE 76 HB 0.11 0.14 0.08 -0.04 1.89 2.18 1diqA1 ILE 76 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 1diqA1 ILE 76 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 1diqA1 ILE 76 HG23 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1diqA1 ILE 76 HD13 0.08 -0.03 -0.26 -0.04 0.88 0.64 1diqA1 CYS 77 H 0.12 0.44 -0.24 -0.55 8.50 8.26 1diqA1 CYS 77 HA 0.12 -0.05 0.35 -0.75 4.58 4.25 1diqA1 CYS 77 HB2 0.11 0.04 0.13 -0.04 2.97 3.22 1diqA1 CYS 77 HB3 0.12 0.18 0.06 -0.04 2.97 3.30 1diqA1 ASN 78 H 0.02 0.43 -0.29 -0.55 8.53 8.14 1diqA1 ASN 78 HA 0.02 0.02 0.44 -0.75 4.76 4.48 1diqA1 ASN 78 HB2 0.00 0.19 0.21 -0.04 2.88 3.24 1diqA1 ASN 78 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 1diqA1 ASN 78 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 1diqA1 ASN 78 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 1diqA1 GLU 79 H -0.11 0.33 -0.23 -0.55 8.60 8.05 1diqA1 GLU 79 HA -0.16 0.03 0.43 -0.75 4.29 3.83 1diqA1 GLU 79 HB2 -0.47 0.17 0.20 -0.04 2.09 1.95 1diqA1 GLU 79 HB3 -0.68 -0.08 0.00 -0.04 1.99 1.20 1diqA1 GLU 79 HG2 -0.14 -0.06 0.03 -0.04 2.34 2.13 1diqA1 GLU 79 HG3 -0.12 0.24 0.08 -0.04 2.34 2.50 1diqA1 HIS 80 H -0.18 0.40 -0.07 -0.55 8.41 8.01 1diqA1 HIS 80 HA 0.00 0.15 0.71 -0.75 4.63 4.73 1diqA1 HIS 80 HB2 -0.03 0.02 0.03 -0.04 3.26 3.24 1diqA1 HIS 80 HB3 -0.00 -0.05 0.09 -0.04 3.20 3.19 1diqA1 HIS 80 HD2 -0.18 0.05 -0.00 -0.04 6.97 6.79 1diqA1 HIS 80 HE1 -0.04 -0.03 -0.07 -0.04 7.75 7.56 1diqA1 LYS 81 H 0.02 0.21 -0.54 -0.55 8.42 7.55 1diqA1 LYS 81 HA 0.05 0.10 0.26 -0.75 4.32 3.99 1diqA1 LYS 81 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1diqA1 LYS 81 HB3 0.05 0.04 0.13 -0.04 1.79 1.97 1diqA1 LYS 81 HG2 0.03 -0.04 -0.22 -0.04 1.46 1.20 1diqA1 LYS 81 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.36 1diqA1 LYS 81 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1diqA1 LYS 81 HD3 0.01 0.21 0.03 -0.04 1.68 1.89 1diqA1 LYS 81 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 1diqA1 LYS 81 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1diqA1 ILE 82 H 0.11 0.35 -0.07 -0.55 8.25 8.09 1diqA1 ILE 82 HA 0.15 0.19 0.66 -0.75 4.18 4.43 1diqA1 ILE 82 HB 0.21 -0.10 0.05 -0.04 1.89 2.02 1diqA1 ILE 82 HG12 0.17 -0.06 -0.22 -0.04 1.49 1.33 1diqA1 ILE 82 HG13 0.13 -0.09 -0.10 -0.04 1.21 1.11 1diqA1 ILE 82 HG23 0.31 -0.00 -0.16 -0.04 0.93 1.03 1diqA1 ILE 82 HD13 0.25 0.03 -0.15 -0.04 0.88 0.96 1diqA1 PRO 83 HA 0.11 0.25 0.82 -0.51 4.44 5.10 1diqA1 PRO 83 HB2 0.10 -0.04 0.07 -0.04 2.28 2.37 1diqA1 PRO 83 HB3 0.08 0.14 0.11 -0.04 2.02 2.31 1diqA1 PRO 83 HG2 0.08 -0.11 0.21 -0.04 2.03 2.17 1diqA1 PRO 83 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1diqA1 PRO 83 HD2 0.11 0.01 0.28 -0.04 3.68 4.04 1diqA1 PRO 83 HD3 0.09 0.38 0.17 -0.04 3.65 4.24 1diqA1 ILE 84 H 0.11 0.64 0.40 -0.55 8.25 8.85 1diqA1 ILE 84 HA 0.12 0.29 1.17 -0.75 4.18 5.00 1diqA1 ILE 84 HB 0.03 -0.09 -0.09 -0.04 1.89 1.70 1diqA1 ILE 84 HG12 0.09 0.15 0.06 -0.04 1.49 1.75 1diqA1 ILE 84 HG13 0.06 -0.07 0.15 -0.04 1.21 1.31 1diqA1 ILE 84 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 1diqA1 ILE 84 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.74 1diqA1 TRP 85 H 0.21 0.90 0.36 -0.55 7.97 8.90 1diqA1 TRP 85 HA -0.00 0.09 0.93 -0.75 4.62 4.89 1diqA1 TRP 85 HB2 0.01 -0.03 -0.02 -0.04 3.23 3.14 1diqA1 TRP 85 HB3 -0.01 0.04 0.05 -0.04 3.23 3.26 1diqA1 TRP 85 HD1 -0.00 0.00 -0.22 -0.04 7.22 6.96 1diqA1 TRP 85 HE1 0.02 0.02 -0.39 -0.04 10.20 9.81 1diqA1 TRP 85 HE3 0.01 0.01 0.04 -0.04 7.59 7.61 1diqA1 TRP 85 HZ2 0.01 0.01 -0.10 -0.04 7.44 7.32 1diqA1 TRP 85 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 1diqA1 TRP 85 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.11 1diqA1 THR 86 H -0.42 0.16 0.11 -0.55 8.28 7.59 1diqA1 THR 86 HA -0.18 0.21 0.82 -0.75 4.39 4.48 1diqA1 THR 86 HB -0.29 0.01 0.15 -0.04 4.32 4.14 1diqA1 THR 86 HG23 -0.14 -0.01 -0.05 -0.04 1.22 0.98 1diqA1 ILE 87 H -0.12 0.58 0.40 -0.55 8.25 8.56 1diqA1 ILE 87 HA -0.18 0.13 0.72 -0.75 4.18 4.09 1diqA1 ILE 87 HB 0.05 -0.22 0.07 -0.04 1.89 1.74 1diqA1 ILE 87 HG12 0.07 0.10 -0.01 -0.04 1.49 1.61 1diqA1 ILE 87 HG13 0.05 -0.15 -0.08 -0.04 1.21 0.99 1diqA1 ILE 87 HG23 0.13 0.07 -0.16 -0.04 0.93 0.93 1diqA1 ILE 87 HD13 0.27 0.03 -0.07 -0.04 0.88 1.07 1diqA1 SER 88 H -0.07 -0.04 0.11 -0.55 8.46 7.92 1diqA1 SER 88 HA -0.05 0.20 0.76 -0.75 4.49 4.64 1diqA1 SER 88 HB2 -0.08 -0.27 0.19 -0.04 3.95 3.74 1diqA1 SER 88 HB3 -0.08 0.43 0.01 -0.04 3.93 4.25 1diqA1 THR 89 H -0.05 -0.07 0.18 -0.55 8.28 7.79 1diqA1 THR 89 HA -0.01 0.31 0.78 -0.75 4.39 4.71 1diqA1 THR 89 HB -0.02 0.15 0.11 -0.04 4.32 4.52 1diqA1 THR 89 HG23 -0.06 0.08 -0.23 -0.04 1.22 0.96 1diqA1 GLY 90 H -0.01 -0.17 0.04 -0.55 8.43 7.74 1diqA1 GLY 90 HA2 0.04 0.08 0.26 -0.51 4.01 3.88 1diqA1 GLY 90 HA3 0.07 0.16 0.27 -0.51 4.01 4.00 1diqA1 ARG 91 H -0.09 -0.02 -0.34 -0.55 8.46 7.46 1diqA1 ARG 91 HA -0.57 0.26 0.67 -0.75 4.34 3.95 1diqA1 ARG 91 HB2 -0.11 -0.11 -0.01 -0.04 1.90 1.62 1diqA1 ARG 91 HB3 -0.32 -0.03 0.09 -0.04 1.80 1.49 1diqA1 ARG 91 HG2 -0.02 0.10 -0.21 -0.04 1.67 1.51 1diqA1 ARG 91 HG3 0.05 0.07 -0.31 -0.04 1.67 1.44 1diqA1 ARG 91 HD2 0.11 0.04 -0.04 -0.04 3.22 3.29 1diqA1 ARG 91 HD3 0.33 -0.10 -0.06 -0.04 3.22 3.35 1diqA1 ASN 92 H -0.13 0.31 -0.60 -0.55 8.53 7.56 1diqA1 ASN 92 HA 0.02 0.12 0.29 -0.75 4.76 4.44 1diqA1 ASN 92 HB2 0.06 0.01 -0.01 -0.04 2.88 2.90 1diqA1 ASN 92 HB3 0.15 -0.02 0.09 -0.04 2.79 2.96 1diqA1 ASN 92 HD21 0.03 0.06 -0.02 -0.04 7.03 7.06 1diqA1 ASN 92 HD22 0.16 0.10 -0.05 -0.04 7.74 7.91 1diqA1 PHE 93 H -0.45 0.57 -0.00 -0.55 8.34 7.91 1diqA1 PHE 93 HA 0.13 -0.05 0.37 -0.75 4.62 4.31 1diqA1 PHE 93 HB2 0.34 0.01 0.06 -0.04 3.15 3.53 1diqA1 PHE 93 HB3 0.15 0.02 0.01 -0.04 3.06 3.20 1diqA1 PHE 93 HD2 0.31 -0.04 -0.03 -0.04 7.28 7.48 1diqA1 PHE 93 HE2 0.24 0.03 -0.01 -0.04 7.38 7.60 1diqA1 PHE 93 HZ 0.12 0.04 -0.02 -0.04 7.32 7.42 1diqA1 GLY 94 H 0.12 0.09 0.22 -0.55 8.43 8.31 1diqA1 GLY 94 HA2 -0.24 0.30 0.36 -0.51 4.01 3.93 1diqA1 GLY 94 HA3 -0.32 0.10 0.32 -0.51 4.01 3.60 1diqA1 TYR 95 H 0.24 0.35 -0.21 -0.55 8.29 8.11 1diqA1 TYR 95 HA 0.15 0.10 0.71 -0.75 4.56 4.77 1diqA1 TYR 95 HB2 0.15 0.04 -0.10 -0.04 3.06 3.11 1diqA1 TYR 95 HB3 0.11 0.06 0.10 -0.04 2.98 3.21 1diqA1 TYR 95 HD2 0.13 -0.08 -0.30 -0.04 7.15 6.86 1diqA1 TYR 95 HE2 -0.04 0.05 -0.19 -0.04 6.85 6.63 1diqA1 GLY 96 H 0.10 -0.05 0.11 -0.55 8.43 8.04 1diqA1 GLY 96 HA2 -0.07 -0.05 0.35 -0.51 4.01 3.73 1diqA1 GLY 96 HA3 0.04 0.28 0.87 -0.51 4.01 4.69 1diqA1 SER 97 H 0.15 0.30 0.01 -0.55 8.46 8.38 1diqA1 SER 97 HA 0.08 -0.18 -0.04 -0.75 4.49 3.60 1diqA1 SER 97 HB2 0.12 0.22 0.08 -0.04 3.95 4.33 1diqA1 SER 97 HB3 0.19 0.07 0.22 -0.04 3.93 4.38 1diqA1 ALA 98 H 0.15 0.25 0.23 -0.55 8.40 8.49 1diqA1 ALA 98 HA 0.27 0.02 0.80 -0.75 4.34 4.68 1diqA1 ALA 98 HB3 0.25 0.04 0.14 -0.04 1.41 1.80 1diqA1 ALA 99 H 0.08 0.11 0.07 -0.55 8.40 8.12 1diqA1 ALA 99 HA 0.01 0.10 0.55 -0.75 4.34 4.24 1diqA1 ALA 99 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 1diqA1 PRO 100 HA -2.22 0.01 0.43 -0.51 4.44 2.15 1diqA1 PRO 100 HB2 -0.28 0.10 -0.02 -0.04 2.28 2.04 1diqA1 PRO 100 HB3 -0.27 -0.04 -0.00 -0.04 2.02 1.67 1diqA1 PRO 100 HG2 -0.14 0.07 -0.28 -0.04 2.03 1.64 1diqA1 PRO 100 HG3 -0.08 0.01 -0.10 -0.04 2.03 1.81 1diqA1 PRO 100 HD2 -0.08 0.22 0.15 -0.04 3.68 3.93 1diqA1 PRO 100 HD3 -0.10 0.11 0.08 -0.04 3.65 3.70 1diqA1 VAL 101 H -1.14 0.10 0.09 -0.55 8.24 6.74 1diqA1 VAL 101 HA -0.28 -0.02 0.36 -0.75 4.13 3.44 1diqA1 VAL 101 HB -0.06 0.03 -0.23 -0.04 2.12 1.82 1diqA1 VAL 101 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.87 1diqA1 VAL 101 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 1diqA1 GLN 102 H -0.19 0.06 -0.16 -0.55 8.47 7.64 1diqA1 GLN 102 HA -0.16 0.19 0.84 -0.75 4.36 4.48 1diqA1 GLN 102 HB2 -0.04 -0.01 -0.00 -0.04 2.15 2.06 1diqA1 GLN 102 HB3 -0.06 0.05 0.00 -0.04 2.02 1.97 1diqA1 GLN 102 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 1diqA1 GLN 102 HG3 -0.04 -0.03 -0.35 -0.04 2.39 1.92 1diqA1 GLN 102 HE21 0.04 -0.09 -0.23 -0.04 6.97 6.65 1diqA1 GLN 102 HE22 0.02 -0.03 -0.14 -0.04 7.69 7.50 1diqA1 ARG 103 H -0.16 0.10 0.12 -0.55 8.46 7.96 1diqA1 ARG 103 HA -0.11 0.10 0.27 -0.75 4.34 3.84 1diqA1 ARG 103 HB2 -0.14 0.07 0.04 -0.04 1.90 1.83 1diqA1 ARG 103 HB3 -0.13 -0.09 0.15 -0.04 1.80 1.70 1diqA1 ARG 103 HG2 -0.08 -0.03 -0.19 -0.04 1.67 1.32 1diqA1 ARG 103 HG3 -0.08 0.05 -0.04 -0.04 1.67 1.56 1diqA1 ARG 103 HD2 -0.09 -0.06 -0.00 -0.04 3.22 3.03 1diqA1 ARG 103 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.03 1diqA1 GLY 104 H -0.07 0.88 0.24 -0.55 8.43 8.93 1diqA1 GLY 104 HA2 -0.08 -0.01 0.03 -0.51 4.01 3.43 1diqA1 GLY 104 HA3 -0.08 0.14 0.12 -0.51 4.01 3.68 1diqA1 GLN 105 H -0.03 0.28 -0.23 -0.55 8.47 7.93 1diqA1 GLN 105 HA 0.06 0.14 0.56 -0.75 4.36 4.37 1diqA1 GLN 105 HB2 0.02 -0.03 0.00 -0.04 2.15 2.10 1diqA1 GLN 105 HB3 0.13 0.05 -0.06 -0.04 2.02 2.10 1diqA1 GLN 105 HG2 0.06 0.02 -0.04 -0.04 2.40 2.40 1diqA1 GLN 105 HG3 -0.01 0.10 -0.14 -0.04 2.39 2.30 1diqA1 GLN 105 HE21 0.12 0.19 -0.08 -0.04 6.97 7.17 1diqA1 GLN 105 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 1diqA1 VAL 106 H 0.12 0.67 0.36 -0.55 8.24 8.85 1diqA1 VAL 106 HA 0.07 0.07 0.85 -0.75 4.13 4.37 1diqA1 VAL 106 HB 0.12 0.02 0.02 -0.04 2.12 2.24 1diqA1 VAL 106 HG13 -0.09 -0.03 -0.31 -0.04 0.97 0.50 1diqA1 VAL 106 HG23 0.33 0.01 -0.06 -0.04 0.95 1.19 1diqA1 ILE 107 H -0.05 0.60 0.35 -0.55 8.25 8.60 1diqA1 ILE 107 HA 0.11 0.26 0.92 -0.75 4.18 4.72 1diqA1 ILE 107 HB -0.32 -0.09 0.29 -0.04 1.89 1.73 1diqA1 ILE 107 HG12 0.18 0.05 -0.02 -0.04 1.49 1.66 1diqA1 ILE 107 HG13 -0.04 0.01 0.05 -0.04 1.21 1.18 1diqA1 ILE 107 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.72 1diqA1 ILE 107 HD13 -0.12 0.02 0.03 -0.04 0.88 0.77 1diqA1 LEU 108 H -0.01 0.45 0.04 -0.55 8.37 8.30 1diqA1 LEU 108 HA -0.10 0.15 0.82 -0.75 4.35 4.46 1diqA1 LEU 108 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1diqA1 LEU 108 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.56 1diqA1 LEU 108 HG -0.06 -0.01 -0.11 -0.04 1.64 1.41 1diqA1 LEU 108 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 1diqA1 LEU 108 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1diqA1 ASP 109 H -0.06 0.62 0.17 -0.55 8.40 8.58 1diqA1 ASP 109 HA 0.02 0.09 0.84 -0.75 4.63 4.83 1diqA1 ASP 109 HB2 0.07 0.05 -0.01 -0.04 2.71 2.78 1diqA1 ASP 109 HB3 0.05 0.05 0.08 -0.04 2.70 2.84 1diqA1 LEU 110 H -0.01 0.57 0.23 -0.55 8.37 8.61 1diqA1 LEU 110 HA -0.01 0.18 0.80 -0.75 4.35 4.57 1diqA1 LEU 110 HB2 -0.04 0.09 0.21 -0.04 1.64 1.85 1diqA1 LEU 110 HB3 -0.03 -0.08 0.21 -0.04 1.64 1.70 1diqA1 LEU 110 HG -0.05 0.13 -0.09 -0.04 1.64 1.59 1diqA1 LEU 110 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.80 1diqA1 LEU 110 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.64 1diqA1 LYS 111 H 0.03 0.12 -0.32 -0.55 8.42 7.69 1diqA1 LYS 111 HA -0.01 0.19 0.37 -0.75 4.32 4.12 1diqA1 LYS 111 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 1diqA1 LYS 111 HB3 0.03 -0.05 0.02 -0.04 1.79 1.76 1diqA1 LYS 111 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.39 1diqA1 LYS 111 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 1diqA1 LYS 111 HD2 -0.01 0.04 0.14 -0.04 1.69 1.82 1diqA1 LYS 111 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1diqA1 LYS 111 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1diqA1 LYS 111 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1diqA1 LYS 112 H 0.01 0.14 -0.20 -0.55 8.42 7.82 1diqA1 LYS 112 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1diqA1 LYS 112 HB2 0.01 0.14 -0.05 -0.04 1.87 1.93 1diqA1 LYS 112 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 1diqA1 LYS 112 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1diqA1 LYS 112 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1diqA1 LYS 112 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1diqA1 LYS 112 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1diqA1 LYS 112 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1diqA1 LYS 112 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1diqA1 MET 113 H -0.01 0.28 -0.51 -0.55 8.47 7.68 1diqA1 MET 113 HA -0.01 0.11 0.60 -0.75 4.52 4.48 1diqA1 MET 113 HB2 -0.02 0.23 0.22 -0.04 2.15 2.54 1diqA1 MET 113 HB3 -0.02 -0.09 0.21 -0.04 2.03 2.09 1diqA1 MET 113 HG2 -0.01 0.06 -0.08 -0.04 2.63 2.57 1diqA1 MET 113 HG3 -0.01 0.09 -0.10 -0.04 2.56 2.49 1diqA1 MET 113 HE3 -0.02 -0.01 -0.17 -0.04 2.10 1.86 1diqA1 ASN 114 H -0.00 0.41 -0.15 -0.55 8.53 8.24 1diqA1 ASN 114 HA -0.02 0.10 0.61 -0.75 4.76 4.69 1diqA1 ASN 114 HB2 -0.01 -0.06 -0.04 -0.04 2.88 2.73 1diqA1 ASN 114 HB3 -0.01 0.31 -0.18 -0.04 2.79 2.86 1diqA1 ASN 114 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1diqA1 ASN 114 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1diqA1 LYS 115 H -0.01 0.13 -0.27 -0.55 8.42 7.71 1diqA1 LYS 115 HA -0.02 0.14 0.58 -0.75 4.32 4.27 1diqA1 LYS 115 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1diqA1 LYS 115 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1diqA1 LYS 115 HG2 -0.01 0.07 -0.25 -0.04 1.46 1.24 1diqA1 LYS 115 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 1diqA1 LYS 115 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1diqA1 LYS 115 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1diqA1 LYS 115 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1diqA1 LYS 115 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1diqA1 ILE 116 H -0.06 0.22 0.15 -0.55 8.25 8.01 1diqA1 ILE 116 HA -0.10 0.05 0.78 -0.75 4.18 4.15 1diqA1 ILE 116 HB -0.30 0.01 0.16 -0.04 1.89 1.72 1diqA1 ILE 116 HG12 -0.12 -0.01 -0.03 -0.04 1.49 1.29 1diqA1 ILE 116 HG13 -0.10 0.02 -0.03 -0.04 1.21 1.06 1diqA1 ILE 116 HG23 -0.44 0.01 -0.19 -0.04 0.93 0.27 1diqA1 ILE 116 HD13 -0.22 -0.00 -0.09 -0.04 0.88 0.53 1diqA1 ILE 117 H -0.06 0.34 0.22 -0.55 8.25 8.20 1diqA1 ILE 117 HA -0.01 0.07 0.48 -0.75 4.18 3.96 1diqA1 ILE 117 HB 0.00 0.08 0.02 -0.04 1.89 1.95 1diqA1 ILE 117 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.31 1diqA1 ILE 117 HG13 -0.02 0.05 -0.14 -0.04 1.21 1.07 1diqA1 ILE 117 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.86 1diqA1 ILE 117 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1diqA1 LYS 118 H -0.07 0.38 0.08 -0.55 8.42 8.25 1diqA1 LYS 118 HA -0.03 0.11 0.52 -0.75 4.32 4.18 1diqA1 LYS 118 HB2 0.06 0.10 -0.41 -0.04 1.87 1.58 1diqA1 LYS 118 HB3 0.10 -0.08 -0.09 -0.04 1.79 1.68 1diqA1 LYS 118 HG2 -0.04 -0.04 -0.23 -0.04 1.46 1.10 1diqA1 LYS 118 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 1diqA1 LYS 118 HD2 0.13 0.02 -0.09 -0.04 1.69 1.71 1diqA1 LYS 118 HD3 0.30 -0.04 -0.13 -0.04 1.68 1.76 1diqA1 LYS 118 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 1diqA1 LYS 118 HE3 0.13 -0.00 -0.05 -0.04 2.99 3.03 1diqA1 ILE 119 H -0.05 0.32 0.01 -0.55 8.25 7.98 1diqA1 ILE 119 HA -0.14 0.27 0.74 -0.75 4.18 4.30 1diqA1 ILE 119 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 1diqA1 ILE 119 HG12 -0.15 0.04 0.09 -0.04 1.49 1.43 1diqA1 ILE 119 HG13 -0.24 -0.09 -0.30 -0.04 1.21 0.54 1diqA1 ILE 119 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 1diqA1 ILE 119 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.64 1diqA1 ASP 120 H -0.45 0.47 0.08 -0.55 8.40 7.95 1diqA1 ASP 120 HA -0.21 0.17 0.78 -0.75 4.63 4.61 1diqA1 ASP 120 HB2 -0.93 0.04 0.00 -0.04 2.71 1.77 1diqA1 ASP 120 HB3 -1.02 -0.03 0.09 -0.04 2.70 1.70 1diqA1 PRO 121 HA -0.07 0.16 0.53 -0.51 4.44 4.55 1diqA1 PRO 121 HB2 -0.04 0.08 0.05 -0.04 2.28 2.32 1diqA1 PRO 121 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 1diqA1 PRO 121 HG2 -0.05 -0.03 0.11 -0.04 2.03 2.01 1diqA1 PRO 121 HG3 -0.04 0.10 0.09 -0.04 2.03 2.15 1diqA1 PRO 121 HD2 -0.08 0.02 0.31 -0.04 3.68 3.89 1diqA1 PRO 121 HD3 -0.05 0.36 0.17 -0.04 3.65 4.08 1diqA1 GLU 122 H -0.09 0.03 -0.11 -0.55 8.60 7.88 1diqA1 GLU 122 HA -0.04 0.20 0.57 -0.75 4.29 4.27 1diqA1 GLU 122 HB2 -0.05 -0.09 0.11 -0.04 2.09 2.02 1diqA1 GLU 122 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.92 1diqA1 GLU 122 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1diqA1 GLU 122 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.23 1diqA1 MET 123 H -0.11 -0.04 -0.08 -0.55 8.47 7.69 1diqA1 MET 123 HA -0.02 0.18 0.57 -0.75 4.52 4.50 1diqA1 MET 123 HB2 -0.07 -0.07 -0.04 -0.04 2.15 1.93 1diqA1 MET 123 HB3 0.19 0.08 0.02 -0.04 2.03 2.28 1diqA1 MET 123 HG2 0.01 -0.09 -0.02 -0.04 2.63 2.49 1diqA1 MET 123 HG3 0.14 0.01 -0.03 -0.04 2.56 2.64 1diqA1 MET 123 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1diqA1 CYS 124 H -0.11 -0.00 -0.58 -0.55 8.50 7.26 1diqA1 CYS 124 HA -0.06 0.09 0.33 -0.75 4.58 4.18 1diqA1 CYS 124 HB2 -0.01 0.06 -0.01 -0.04 2.97 2.96 1diqA1 CYS 124 HB3 -0.00 0.24 0.08 -0.04 2.97 3.24 1diqA1 TYR 125 H -0.19 0.26 0.16 -0.55 8.29 7.96 1diqA1 TYR 125 HA 0.03 0.16 0.76 -0.75 4.56 4.76 1diqA1 TYR 125 HB2 0.08 0.09 0.07 -0.04 3.06 3.26 1diqA1 TYR 125 HB3 0.19 0.21 -0.20 -0.04 2.98 3.14 1diqA1 TYR 125 HD2 -0.03 0.12 -0.47 -0.04 7.15 6.73 1diqA1 TYR 125 HE2 0.01 -0.01 -0.18 -0.04 6.85 6.63 1diqA1 ALA 126 H -0.20 0.74 0.36 -0.55 8.40 8.75 1diqA1 ALA 126 HA -0.12 0.20 0.91 -0.75 4.34 4.58 1diqA1 ALA 126 HB3 -0.65 0.00 -0.04 -0.04 1.41 0.68 1diqA1 LEU 127 H -0.09 0.66 0.30 -0.55 8.37 8.69 1diqA1 LEU 127 HA -0.20 0.26 0.87 -0.75 4.35 4.53 1diqA1 LEU 127 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.46 1diqA1 LEU 127 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.64 1diqA1 LEU 127 HG -0.06 -0.01 -0.22 -0.04 1.64 1.32 1diqA1 LEU 127 HD13 -0.51 0.02 -0.25 -0.04 0.93 0.15 1diqA1 LEU 127 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.88 1diqA1 VAL 128 H -0.06 0.71 0.27 -0.55 8.24 8.62 1diqA1 VAL 128 HA -0.05 0.05 1.09 -0.75 4.13 4.48 1diqA1 VAL 128 HB -0.02 0.03 0.15 -0.04 2.12 2.24 1diqA1 VAL 128 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1diqA1 VAL 128 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 1diqA1 GLU 129 H -0.03 0.29 0.24 -0.55 8.60 8.55 1diqA1 GLU 129 HA -0.03 0.28 0.83 -0.75 4.29 4.62 1diqA1 GLU 129 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.05 1diqA1 GLU 129 HB3 -0.02 0.12 0.13 -0.04 1.99 2.18 1diqA1 GLU 129 HG2 -0.00 0.10 0.07 -0.04 2.34 2.46 1diqA1 GLU 129 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1diqA1 PRO 130 HA -0.08 -0.11 0.34 -0.51 4.44 4.09 1diqA1 PRO 130 HB2 -0.05 0.17 0.12 -0.04 2.28 2.48 1diqA1 PRO 130 HB3 -0.07 -0.09 0.05 -0.04 2.02 1.87 1diqA1 PRO 130 HG2 -0.05 0.08 0.17 -0.04 2.03 2.19 1diqA1 PRO 130 HG3 -0.06 -0.01 -0.08 -0.04 2.03 1.84 1diqA1 PRO 130 HD2 -0.03 0.09 0.27 -0.04 3.68 3.97 1diqA1 PRO 130 HD3 -0.03 0.50 0.27 -0.04 3.65 4.35 1diqA1 GLY 131 H -0.04 0.57 -0.10 -0.55 8.43 8.33 1diqA1 GLY 131 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1diqA1 GLY 131 HA3 -0.03 0.16 0.07 -0.51 4.01 3.71 1diqA1 VAL 132 H -0.06 0.33 -0.42 -0.55 8.24 7.54 1diqA1 VAL 132 HA -0.04 0.04 0.45 -0.75 4.13 3.83 1diqA1 VAL 132 HB -0.07 -0.01 0.04 -0.04 2.12 2.04 1diqA1 VAL 132 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1diqA1 VAL 132 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.68 1diqA1 THR 133 H -0.02 0.07 0.22 -0.55 8.28 8.00 1diqA1 THR 133 HA -0.14 0.25 0.82 -0.75 4.39 4.57 1diqA1 THR 133 HB 0.02 0.21 0.11 -0.04 4.32 4.62 1diqA1 THR 133 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 1diqA1 PHE 134 H 0.05 0.86 0.25 -0.55 8.34 8.95 1diqA1 PHE 134 HA 0.12 0.06 0.41 -0.75 4.62 4.45 1diqA1 PHE 134 HB2 -0.08 0.33 -0.18 -0.04 3.15 3.19 1diqA1 PHE 134 HB3 0.12 -0.03 -0.17 -0.04 3.06 2.94 1diqA1 PHE 134 HD2 0.10 0.09 -0.19 -0.04 7.28 7.24 1diqA1 PHE 134 HE2 -0.08 0.00 -0.14 -0.04 7.38 7.13 1diqA1 PHE 134 HZ -0.27 0.03 -0.16 -0.04 7.32 6.88 1diqA1 GLY 135 H 0.13 0.38 -0.10 -0.55 8.43 8.29 1diqA1 GLY 135 HA2 0.14 0.07 0.45 -0.51 4.01 4.17 1diqA1 GLY 135 HA3 0.08 0.15 0.35 -0.51 4.01 4.08 1diqA1 GLN 136 H 0.09 0.12 -0.22 -0.55 8.47 7.91 1diqA1 GLN 136 HA 0.10 0.05 0.36 -0.75 4.36 4.11 1diqA1 GLN 136 HB2 0.04 0.01 0.16 -0.04 2.15 2.32 1diqA1 GLN 136 HB3 0.04 0.15 0.19 -0.04 2.02 2.35 1diqA1 GLN 136 HG2 0.04 -0.00 -0.11 -0.04 2.40 2.28 1diqA1 GLN 136 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 1diqA1 GLN 136 HE21 -0.00 0.71 0.18 -0.04 6.97 7.81 1diqA1 GLN 136 HE22 0.01 -0.12 0.06 -0.04 7.69 7.60 1diqA1 MET 137 H 0.16 0.32 -0.37 -0.55 8.47 8.04 1diqA1 MET 137 HA 0.12 0.03 0.40 -0.75 4.52 4.31 1diqA1 MET 137 HB2 0.28 0.08 0.10 -0.04 2.15 2.58 1diqA1 MET 137 HB3 0.23 0.01 -0.06 -0.04 2.03 2.17 1diqA1 MET 137 HG2 0.04 -0.04 -0.05 -0.04 2.63 2.55 1diqA1 MET 137 HG3 0.07 0.09 -0.06 -0.04 2.56 2.62 1diqA1 MET 137 HE3 0.09 0.00 -0.10 -0.04 2.10 2.05 1diqA1 TYR 138 H 0.33 0.44 -0.17 -0.55 8.29 8.35 1diqA1 TYR 138 HA 0.14 0.07 0.34 -0.75 4.56 4.36 1diqA1 TYR 138 HB2 0.19 0.07 0.15 -0.04 3.06 3.43 1diqA1 TYR 138 HB3 0.11 0.03 0.18 -0.04 2.98 3.26 1diqA1 TYR 138 HD2 0.12 -0.01 0.02 -0.04 7.15 7.23 1diqA1 TYR 138 HE2 0.06 0.04 0.01 -0.04 6.85 6.93 1diqA1 ASP 139 H 0.19 0.51 -0.19 -0.55 8.40 8.36 1diqA1 ASP 139 HA 0.01 0.03 0.41 -0.75 4.63 4.32 1diqA1 ASP 139 HB2 0.11 0.13 0.17 -0.04 2.71 3.08 1diqA1 ASP 139 HB3 0.06 -0.04 0.05 -0.04 2.70 2.73 1diqA1 TYR 140 H 0.20 0.44 -0.13 -0.55 8.29 8.25 1diqA1 TYR 140 HA -0.01 -0.02 0.35 -0.75 4.56 4.12 1diqA1 TYR 140 HB2 0.02 0.05 0.15 -0.04 3.06 3.24 1diqA1 TYR 140 HB3 0.02 0.14 0.12 -0.04 2.98 3.22 1diqA1 TYR 140 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.01 1diqA1 TYR 140 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1diqA1 ILE 141 H 0.10 0.51 -0.23 -0.55 8.25 8.08 1diqA1 ILE 141 HA 0.03 -0.03 0.53 -0.75 4.18 3.95 1diqA1 ILE 141 HB -0.02 0.10 0.13 -0.04 1.89 2.06 1diqA1 ILE 141 HG12 0.09 -0.07 -0.06 -0.04 1.49 1.41 1diqA1 ILE 141 HG13 0.18 -0.02 -0.04 -0.04 1.21 1.29 1diqA1 ILE 141 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 1diqA1 ILE 141 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.72 1diqA1 GLN 142 H -0.16 0.41 -0.16 -0.55 8.47 8.02 1diqA1 GLN 142 HA -0.16 0.09 0.50 -0.75 4.36 4.04 1diqA1 GLN 142 HB2 -0.17 0.05 0.21 -0.04 2.15 2.19 1diqA1 GLN 142 HB3 -0.13 -0.07 0.04 -0.04 2.02 1.81 1diqA1 GLN 142 HG2 -0.88 0.24 0.07 -0.04 2.40 1.79 1diqA1 GLN 142 HG3 -0.40 -0.09 0.01 -0.04 2.39 1.86 1diqA1 GLN 142 HE21 -0.06 0.00 0.01 -0.04 6.97 6.88 1diqA1 GLN 142 HE22 -0.08 -0.05 0.01 -0.04 7.69 7.53 1diqA1 GLU 143 H -0.10 0.60 0.05 -0.55 8.60 8.60 1diqA1 GLU 143 HA -0.08 0.02 0.43 -0.75 4.29 3.91 1diqA1 GLU 143 HB2 -0.07 0.02 0.13 -0.04 2.09 2.13 1diqA1 GLU 143 HB3 -0.17 0.03 0.17 -0.04 1.99 1.98 1diqA1 GLU 143 HG2 -0.12 0.01 -0.11 -0.04 2.34 2.08 1diqA1 GLU 143 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 1diqA1 ASN 144 H -0.21 0.44 -0.14 -0.55 8.53 8.08 1diqA1 ASN 144 HA -0.14 0.12 0.54 -0.75 4.76 4.53 1diqA1 ASN 144 HB2 -0.31 0.15 0.14 -0.04 2.88 2.82 1diqA1 ASN 144 HB3 -0.18 -0.05 0.15 -0.04 2.79 2.67 1diqA1 ASN 144 HD21 -0.89 -0.09 0.03 -0.04 7.03 6.05 1diqA1 ASN 144 HD22 -1.30 0.28 0.14 -0.04 7.74 6.82 1diqA1 ASN 145 H -0.09 0.24 -0.63 -0.55 8.53 7.50 1diqA1 ASN 145 HA -0.06 0.11 0.29 -0.75 4.76 4.35 1diqA1 ASN 145 HB2 -0.05 0.02 -0.10 -0.04 2.88 2.71 1diqA1 ASN 145 HB3 -0.05 0.02 0.06 -0.04 2.79 2.79 1diqA1 ASN 145 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1diqA1 ASN 145 HD22 -0.03 -0.02 0.07 -0.04 7.74 7.71 1diqA1 LEU 146 H -0.05 0.21 -0.12 -0.55 8.37 7.86 1diqA1 LEU 146 HA -0.03 0.10 0.49 -0.75 4.35 4.16 1diqA1 LEU 146 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 1diqA1 LEU 146 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.56 1diqA1 LEU 146 HG -0.04 -0.01 -0.07 -0.04 1.64 1.48 1diqA1 LEU 146 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.94 1diqA1 LEU 146 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1diqA1 PRO 147 HA -0.02 0.18 0.59 -0.51 4.44 4.68 1diqA1 PRO 147 HB2 -0.02 -0.00 0.27 -0.04 2.28 2.48 1diqA1 PRO 147 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1diqA1 PRO 147 HG2 -0.03 0.09 0.08 -0.04 2.03 2.13 1diqA1 PRO 147 HG3 -0.03 -0.01 0.11 -0.04 2.03 2.06 1diqA1 PRO 147 HD2 -0.03 -0.01 0.21 -0.04 3.68 3.81 1diqA1 PRO 147 HD3 -0.03 0.22 0.26 -0.04 3.65 4.07 1diqA1 VAL 148 H -0.02 0.30 -0.54 -0.55 8.24 7.43 1diqA1 VAL 148 HA -0.05 0.23 0.99 -0.75 4.13 4.54 1diqA1 VAL 148 HB -0.02 0.05 -0.12 -0.04 2.12 1.99 1diqA1 VAL 148 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.67 1diqA1 VAL 148 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.68 1diqA1 MET 149 H -0.07 0.65 0.18 -0.55 8.47 8.68 1diqA1 MET 149 HA -0.01 0.14 0.76 -0.75 4.52 4.66 1diqA1 MET 149 HB2 -0.07 -0.00 -0.24 -0.04 2.15 1.79 1diqA1 MET 149 HB3 -0.15 -0.04 -0.10 -0.04 2.03 1.70 1diqA1 MET 149 HG2 -0.15 0.05 -0.24 -0.04 2.63 2.25 1diqA1 MET 149 HG3 -0.08 0.12 -0.07 -0.04 2.56 2.48 1diqA1 MET 149 HE3 -0.13 -0.02 -0.08 -0.04 2.10 1.83 1diqA1 LEU 150 H -0.02 0.23 0.11 -0.55 8.37 8.13 1diqA1 LEU 150 HA 0.04 0.17 0.81 -0.75 4.35 4.62 1diqA1 LEU 150 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 1diqA1 LEU 150 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.54 1diqA1 LEU 150 HG 0.20 0.03 -0.20 -0.04 1.64 1.63 1diqA1 LEU 150 HD13 0.46 -0.01 -0.11 -0.04 0.93 1.22 1diqA1 LEU 150 HD23 0.34 -0.00 -0.12 -0.04 0.89 1.07 1diqA1 SER 151 H -0.07 0.28 0.10 -0.55 8.46 8.23 1diqA1 SER 151 HA -0.38 0.13 0.71 -0.75 4.49 4.20 1diqA1 SER 151 HB2 0.01 0.01 -0.14 -0.04 3.95 3.78 1diqA1 SER 151 HB3 0.09 0.10 -0.00 -0.04 3.93 4.07 1diqA1 PHE 152 H -0.45 0.25 0.12 -0.55 8.34 7.70 1diqA1 PHE 152 HA -0.50 0.14 0.45 -0.75 4.62 3.96 1diqA1 PHE 152 HB2 -0.87 -0.02 -0.01 -0.04 3.15 2.21 1diqA1 PHE 152 HB3 -2.23 0.08 -0.09 -0.04 3.06 0.77 1diqA1 PHE 152 HD2 -0.25 0.04 -0.29 -0.04 7.28 6.74 1diqA1 PHE 152 HE2 -0.06 0.10 -0.24 -0.04 7.38 7.15 1diqA1 PHE 152 HZ -0.15 -0.03 -1.11 -0.04 7.32 5.98 1diqA1 SER 153 H 0.07 0.06 0.03 -0.55 8.46 8.06 1diqA1 SER 153 HA 0.15 0.34 0.49 -0.75 4.49 4.72 1diqA1 SER 153 HB2 0.15 0.01 0.10 -0.04 3.95 4.17 1diqA1 SER 153 HB3 0.19 0.04 0.03 -0.04 3.93 4.15 1diqA1 ALA 154 H 0.25 0.17 0.13 -0.55 8.40 8.41 1diqA1 ALA 154 HA 0.23 0.16 0.46 -0.75 4.34 4.44 1diqA1 ALA 154 HB3 0.20 -0.00 0.06 -0.04 1.41 1.63 1diqA1 PRO 155 HA 0.48 0.09 0.42 -0.51 4.44 4.92 1diqA1 PRO 155 HB2 0.25 -0.02 -0.14 -0.04 2.28 2.33 1diqA1 PRO 155 HB3 0.52 0.05 0.05 -0.04 2.02 2.60 1diqA1 PRO 155 HG2 0.30 0.11 0.00 -0.04 2.03 2.39 1diqA1 PRO 155 HG3 0.42 0.05 -0.03 -0.04 2.03 2.43 1diqA1 PRO 155 HD2 0.19 0.05 -0.11 -0.04 3.68 3.77 1diqA1 PRO 155 HD3 0.17 0.07 0.05 -0.04 3.65 3.90 1diqA1 SER 156 H 0.01 0.34 -0.95 -0.55 8.46 7.31 1diqA1 SER 156 HA -0.30 0.00 0.21 -0.75 4.49 3.64 1diqA1 SER 156 HB2 -1.46 0.01 -0.07 -0.04 3.95 2.39 1diqA1 SER 156 HB3 -0.94 0.25 -0.03 -0.04 3.93 3.17 1diqA1 ALA 157 H -0.21 0.12 -0.06 -0.55 8.40 7.71 1diqA1 ALA 157 HA -0.02 -0.09 0.26 -0.75 4.34 3.74 1diqA1 ALA 157 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1diqA1 ILE 158 H 0.03 0.49 -0.06 -0.55 8.25 8.16 1diqA1 ILE 158 HA 0.03 0.15 0.80 -0.75 4.18 4.41 1diqA1 ILE 158 HB 0.07 0.02 0.08 -0.04 1.89 2.02 1diqA1 ILE 158 HG12 0.05 0.09 0.11 -0.04 1.49 1.70 1diqA1 ILE 158 HG13 0.17 -0.02 -0.11 -0.04 1.21 1.20 1diqA1 ILE 158 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1diqA1 ILE 158 HD13 0.16 -0.02 -0.01 -0.04 0.88 0.97 1diqA1 ALA 159 H 0.14 0.29 -0.27 -0.55 8.40 8.01 1diqA1 ALA 159 HA 0.03 0.10 0.65 -0.75 4.34 4.37 1diqA1 ALA 159 HB3 0.20 -0.02 -0.08 -0.04 1.41 1.46 1diqA1 GLY 160 H -0.10 0.05 0.15 -0.55 8.43 7.99 1diqA1 GLY 160 HA2 -0.87 0.14 0.87 -0.51 4.01 3.64 1diqA1 GLY 160 HA3 -0.34 0.31 0.32 -0.51 4.01 3.79 1diqA1 PRO 161 HA -0.44 0.07 0.37 -0.51 4.44 3.94 1diqA1 PRO 161 HB2 -0.31 0.04 -0.08 -0.04 2.28 1.89 1diqA1 PRO 161 HB3 -0.92 0.10 -0.05 -0.04 2.02 1.12 1diqA1 PRO 161 HG2 -0.07 0.07 -0.08 -0.04 2.03 1.92 1diqA1 PRO 161 HG3 -0.42 0.06 -0.06 -0.04 2.03 1.57 1diqA1 PRO 161 HD2 -0.37 0.28 0.06 -0.04 3.68 3.61 1diqA1 PRO 161 HD3 -0.92 0.09 -0.05 -0.04 3.65 2.73 1diqA1 VAL 162 H -0.22 0.26 -0.15 -0.55 8.24 7.58 1diqA1 VAL 162 HA -0.13 0.11 0.26 -0.75 4.13 3.61 1diqA1 VAL 162 HB -0.11 0.07 0.05 -0.04 2.12 2.09 1diqA1 VAL 162 HG13 -0.09 0.01 -0.19 -0.04 0.97 0.66 1diqA1 VAL 162 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1diqA1 GLY 163 H -0.14 0.13 -0.20 -0.55 8.43 7.67 1diqA1 GLY 163 HA2 -0.10 0.13 0.30 -0.51 4.01 3.83 1diqA1 GLY 163 HA3 -0.08 -0.10 0.32 -0.51 4.01 3.63 1diqA1 ASN 164 H -0.07 0.38 -0.13 -0.55 8.53 8.17 1diqA1 ASN 164 HA 0.02 0.06 0.34 -0.75 4.76 4.42 1diqA1 ASN 164 HB2 0.14 -0.06 0.06 -0.04 2.88 2.98 1diqA1 ASN 164 HB3 0.08 0.17 0.07 -0.04 2.79 3.06 1diqA1 ASN 164 HD21 0.15 -0.03 -0.04 -0.04 7.03 7.06 1diqA1 ASN 164 HD22 0.13 0.00 -0.02 -0.04 7.74 7.81 1diqA1 THR 165 H -0.07 0.51 -0.23 -0.55 8.28 7.94 1diqA1 THR 165 HA 0.06 -0.00 0.46 -0.75 4.39 4.15 1diqA1 THR 165 HB -0.06 0.07 -0.03 -0.04 4.32 4.27 1diqA1 THR 165 HG23 0.15 -0.01 -0.15 -0.04 1.22 1.16 1diqA1 MET 166 H -0.07 0.38 -0.21 -0.55 8.47 8.02 1diqA1 MET 166 HA -0.10 0.06 0.48 -0.75 4.52 4.20 1diqA1 MET 166 HB2 -0.11 0.07 0.18 -0.04 2.15 2.25 1diqA1 MET 166 HB3 -0.12 -0.01 0.11 -0.04 2.03 1.97 1diqA1 MET 166 HG2 -0.09 0.25 0.05 -0.04 2.63 2.80 1diqA1 MET 166 HG3 -0.11 -0.06 0.01 -0.04 2.56 2.36 1diqA1 MET 166 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.97 1diqA1 ASP 167 H -0.08 0.22 -0.37 -0.55 8.40 7.62 1diqA1 ASP 167 HA -0.15 0.15 0.69 -0.75 4.63 4.56 1diqA1 ASP 167 HB2 -0.10 0.03 0.08 -0.04 2.71 2.68 1diqA1 ASP 167 HB3 -0.14 -0.03 0.02 -0.04 2.70 2.51 1diqA1 ARG 168 H -0.07 0.20 -0.74 -0.55 8.46 7.29 1diqA1 ARG 168 HA 0.05 -0.04 0.34 -0.75 4.34 3.94 1diqA1 ARG 168 HB2 -0.04 0.16 -0.15 -0.04 1.90 1.83 1diqA1 ARG 168 HB3 0.11 -0.08 0.21 -0.04 1.80 2.00 1diqA1 ARG 168 HG2 -0.14 -0.09 0.03 -0.04 1.67 1.42 1diqA1 ARG 168 HG3 -0.29 0.07 -0.12 -0.04 1.67 1.29 1diqA1 ARG 168 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.17 1diqA1 ARG 168 HD3 -0.05 -0.09 -0.02 -0.04 3.22 3.01 1diqA1 GLY 169 H 0.07 0.60 -0.01 -0.55 8.43 8.54 1diqA1 GLY 169 HA2 0.10 0.11 0.39 -0.51 4.01 4.11 1diqA1 GLY 169 HA3 0.09 -0.08 0.24 -0.51 4.01 3.75 1diqA1 VAL 170 H -0.10 0.11 0.13 -0.55 8.24 7.83 1diqA1 VAL 170 HA -0.60 0.24 1.12 -0.75 4.13 4.13 1diqA1 VAL 170 HB -0.56 0.14 -0.04 -0.04 2.12 1.62 1diqA1 VAL 170 HG13 -0.69 0.01 -0.16 -0.04 0.97 0.09 1diqA1 VAL 170 HG23 -0.37 -0.03 0.00 -0.04 0.95 0.51 1diqA1 GLY 171 H -0.80 0.73 0.24 -0.55 8.43 8.06 1diqA1 GLY 171 HA2 -0.46 0.26 0.56 -0.51 4.01 3.87 1diqA1 GLY 171 HA3 -0.30 -0.08 0.19 -0.51 4.01 3.32 1diqA1 TYR 172 H -0.17 0.09 0.15 -0.55 8.29 7.81 1diqA1 TYR 172 HA -0.07 0.23 0.97 -0.75 4.56 4.94 1diqA1 TYR 172 HB2 -0.06 0.06 -0.22 -0.04 3.06 2.80 1diqA1 TYR 172 HB3 -0.05 0.08 0.04 -0.04 2.98 3.00 1diqA1 TYR 172 HD2 -0.04 0.12 -0.09 -0.04 7.15 7.10 1diqA1 TYR 172 HE2 -0.04 -0.09 -0.09 -0.04 6.85 6.59 1diqA1 THR 173 H -0.08 -0.11 0.04 -0.55 8.28 7.59 1diqA1 THR 173 HA 0.04 0.31 0.60 -0.75 4.39 4.59 1diqA1 THR 173 HB -0.17 0.16 0.08 -0.04 4.32 4.36 1diqA1 THR 173 HG23 -0.16 0.04 -0.00 -0.04 1.22 1.06 1diqA1 PRO 174 HA -0.01 0.26 0.72 -0.51 4.44 4.91 1diqA1 PRO 174 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.23 1diqA1 PRO 174 HB3 -0.01 0.15 0.07 -0.04 2.02 2.19 1diqA1 PRO 174 HG2 -0.57 0.04 -0.02 -0.04 2.03 1.44 1diqA1 PRO 174 HG3 -0.29 0.02 -0.27 -0.04 2.03 1.44 1diqA1 PRO 174 HD2 -0.53 0.11 0.11 -0.04 3.68 3.34 1diqA1 PRO 174 HD3 -0.83 0.17 0.06 -0.04 3.65 3.01 1diqA1 TYR 175 H 0.14 0.06 -0.49 -0.55 8.29 7.45 1diqA1 TYR 175 HA 0.01 0.20 0.49 -0.75 4.56 4.51 1diqA1 TYR 175 HB2 -0.01 -0.05 -0.05 -0.04 3.06 2.90 1diqA1 TYR 175 HB3 0.08 0.04 0.06 -0.04 2.98 3.12 1diqA1 TYR 175 HD2 0.06 0.03 -0.37 -0.04 7.15 6.84 1diqA1 TYR 175 HE2 0.07 0.03 -0.31 -0.04 6.85 6.60 1diqA1 GLY 176 H -0.01 0.35 -0.78 -0.55 8.43 7.44 1diqA1 GLY 176 HA2 -0.21 -0.19 0.02 -0.51 4.01 3.12 1diqA1 GLY 176 HA3 -0.18 0.19 0.01 -0.51 4.01 3.53 1diqA1 GLU 177 H -0.09 0.21 -0.24 -0.55 8.60 7.94 1diqA1 GLU 177 HA -0.18 0.13 0.64 -0.75 4.29 4.13 1diqA1 GLU 177 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 1diqA1 GLU 177 HB3 -0.04 0.01 0.15 -0.04 1.99 2.07 1diqA1 GLU 177 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 1diqA1 GLU 177 HG3 0.04 -0.14 -0.05 -0.04 2.34 2.14 1diqA1 HIS 178 H -0.27 0.41 0.08 -0.55 8.41 8.09 1diqA1 HIS 178 HA -0.04 0.16 0.27 -0.75 4.63 4.26 1diqA1 HIS 178 HB2 -0.00 0.17 -0.03 -0.04 3.26 3.35 1diqA1 HIS 178 HB3 -0.04 -0.05 -0.13 -0.04 3.20 2.94 1diqA1 HIS 178 HD2 -0.04 0.24 -0.14 -0.04 6.97 6.99 1diqA1 HIS 178 HE1 -0.07 -0.14 -0.59 -0.04 7.75 6.91 1diqA1 PHE 179 H 0.18 0.18 -0.21 -0.55 8.34 7.94 1diqA1 PHE 179 HA -0.05 0.10 0.50 -0.75 4.62 4.41 1diqA1 PHE 179 HB2 -0.00 0.04 0.08 -0.04 3.15 3.22 1diqA1 PHE 179 HB3 0.00 0.02 0.01 -0.04 3.06 3.06 1diqA1 PHE 179 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1diqA1 PHE 179 HE2 0.00 -0.04 -0.11 -0.04 7.38 7.20 1diqA1 PHE 179 HZ 0.04 -0.22 -0.27 -0.04 7.32 6.83 1diqA1 MET 180 H -0.05 0.27 -0.38 -0.55 8.47 7.76 1diqA1 MET 180 HA -0.23 0.04 0.39 -0.75 4.52 3.96 1diqA1 MET 180 HB2 -0.03 -0.11 0.07 -0.04 2.15 2.04 1diqA1 MET 180 HB3 -0.07 0.21 0.09 -0.04 2.03 2.22 1diqA1 MET 180 HG2 -0.03 0.01 -0.00 -0.04 2.63 2.57 1diqA1 MET 180 HG3 -0.04 0.03 0.01 -0.04 2.56 2.52 1diqA1 MET 180 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1diqA1 MET 181 H -0.14 0.19 -0.34 -0.55 8.47 7.63 1diqA1 MET 181 HA -0.27 0.17 0.58 -0.75 4.52 4.25 1diqA1 MET 181 HB2 0.04 0.08 0.04 -0.04 2.15 2.26 1diqA1 MET 181 HB3 0.13 -0.03 0.16 -0.04 2.03 2.25 1diqA1 MET 181 HG2 -0.08 0.06 -0.12 -0.04 2.63 2.45 1diqA1 MET 181 HG3 -0.22 -0.04 -0.04 -0.04 2.56 2.22 1diqA1 MET 181 HE3 -0.18 0.00 -0.07 -0.04 2.10 1.81 1diqA1 GLN 182 H -0.42 0.13 -0.45 -0.55 8.47 7.18 1diqA1 GLN 182 HA -0.25 0.06 0.63 -0.75 4.36 4.04 1diqA1 GLN 182 HB2 -0.13 -0.00 0.08 -0.04 2.15 2.06 1diqA1 GLN 182 HB3 -0.52 0.11 0.07 -0.04 2.02 1.65 1diqA1 GLN 182 HG2 -0.13 0.18 0.04 -0.04 2.40 2.44 1diqA1 GLN 182 HG3 0.06 -0.07 -0.07 -0.04 2.39 2.27 1diqA1 GLN 182 HE21 -0.10 -0.27 -0.29 -0.04 6.97 6.26 1diqA1 GLN 182 HE22 -0.14 0.19 -0.30 -0.04 7.69 7.40 1diqA1 CYS 183 H -0.42 0.83 0.16 -0.55 8.50 8.53 1diqA1 CYS 183 HA -0.58 -0.03 0.49 -0.75 4.58 3.71 1diqA1 CYS 183 HB2 -1.62 0.13 -0.35 -0.04 2.97 1.09 1diqA1 CYS 183 HB3 -0.70 -0.04 -0.10 -0.04 2.97 2.09 1diqA1 GLY 184 H -0.28 0.06 -0.02 -0.55 8.43 7.64 1diqA1 GLY 184 HA2 -0.14 -0.08 0.33 -0.51 4.01 3.61 1diqA1 GLY 184 HA3 -0.85 0.20 0.50 -0.51 4.01 3.36 1diqA1 MET 185 H 0.07 0.14 0.21 -0.55 8.47 8.34 1diqA1 MET 185 HA -0.25 0.18 0.57 -0.75 4.52 4.26 1diqA1 MET 185 HB2 -0.07 0.12 0.17 -0.04 2.15 2.33 1diqA1 MET 185 HB3 -0.09 0.08 0.00 -0.04 2.03 1.98 1diqA1 MET 185 HG2 0.05 -0.10 -0.08 -0.04 2.63 2.45 1diqA1 MET 185 HG3 -0.02 -0.07 -0.15 -0.04 2.56 2.27 1diqA1 MET 185 HE3 0.15 0.02 -0.08 -0.04 2.10 2.14 1diqA1 GLU 186 H 0.04 0.68 0.34 -0.55 8.60 9.11 1diqA1 GLU 186 HA 0.11 0.30 1.05 -0.75 4.29 5.00 1diqA1 GLU 186 HB2 0.47 0.00 0.01 -0.04 2.09 2.53 1diqA1 GLU 186 HB3 0.15 -0.13 0.18 -0.04 1.99 2.15 1diqA1 GLU 186 HG2 0.04 -0.03 -0.27 -0.04 2.34 2.04 1diqA1 GLU 186 HG3 0.04 0.09 -0.11 -0.04 2.34 2.31 1diqA1 VAL 187 H -0.04 0.89 0.33 -0.55 8.24 8.86 1diqA1 VAL 187 HA -0.12 0.20 0.79 -0.75 4.13 4.25 1diqA1 VAL 187 HB -0.35 0.00 -0.06 -0.04 2.12 1.68 1diqA1 VAL 187 HG13 -0.43 -0.03 -0.35 -0.04 0.97 0.13 1diqA1 VAL 187 HG23 -0.62 -0.01 -0.38 -0.04 0.95 -0.10 1diqA1 VAL 188 H -0.05 0.59 0.22 -0.55 8.24 8.46 1diqA1 VAL 188 HA 0.01 0.20 0.86 -0.75 4.13 4.45 1diqA1 VAL 188 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 1diqA1 VAL 188 HG13 0.02 0.06 -0.21 -0.04 0.97 0.80 1diqA1 VAL 188 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.85 1diqA1 LEU 189 H 0.04 0.70 0.17 -0.55 8.37 8.73 1diqA1 LEU 189 HA 0.08 0.18 0.65 -0.75 4.35 4.50 1diqA1 LEU 189 HB2 0.04 -0.11 0.08 -0.04 1.64 1.61 1diqA1 LEU 189 HB3 0.05 0.01 0.18 -0.04 1.64 1.85 1diqA1 LEU 189 HG 0.07 -0.02 -0.08 -0.04 1.64 1.57 1diqA1 LEU 189 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1diqA1 LEU 189 HD23 0.15 0.05 0.03 -0.04 0.89 1.08 1diqA1 ALA 190 H 0.07 0.33 0.17 -0.55 8.40 8.42 1diqA1 ALA 190 HA 0.05 0.08 0.39 -0.75 4.34 4.11 1diqA1 ALA 190 HB3 0.05 0.11 0.20 -0.04 1.41 1.74 1diqA1 ASN 191 H 0.03 0.06 -0.21 -0.55 8.53 7.86 1diqA1 ASN 191 HA 0.02 0.21 0.64 -0.75 4.76 4.87 1diqA1 ASN 191 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 1diqA1 ASN 191 HB3 0.01 0.07 0.06 -0.04 2.79 2.90 1diqA1 ASN 191 HD21 0.01 -0.01 0.00 -0.04 7.03 6.98 1diqA1 ASN 191 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1diqA1 GLY 192 H 0.03 0.40 -0.52 -0.55 8.43 7.80 1diqA1 GLY 192 HA2 0.02 0.05 0.25 -0.51 4.01 3.83 1diqA1 GLY 192 HA3 0.02 0.17 0.60 -0.51 4.01 4.29 1diqA1 ASP 193 H 0.02 0.03 -0.37 -0.55 8.40 7.53 1diqA1 ASP 193 HA 0.02 0.08 0.45 -0.75 4.63 4.43 1diqA1 ASP 193 HB2 0.03 -0.07 0.01 -0.04 2.71 2.65 1diqA1 ASP 193 HB3 0.04 0.06 -0.10 -0.04 2.70 2.66 1diqA1 VAL 194 H 0.03 0.16 0.16 -0.55 8.24 8.04 1diqA1 VAL 194 HA 0.03 0.24 0.96 -0.75 4.13 4.61 1diqA1 VAL 194 HB -0.00 -0.02 0.18 -0.04 2.12 2.24 1diqA1 VAL 194 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1diqA1 VAL 194 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1diqA1 TYR 195 H 0.11 0.74 0.31 -0.55 8.29 8.90 1diqA1 TYR 195 HA -0.01 0.14 0.86 -0.75 4.56 4.80 1diqA1 TYR 195 HB2 0.02 -0.00 -0.05 -0.04 3.06 2.99 1diqA1 TYR 195 HB3 -0.05 0.01 0.07 -0.04 2.98 2.96 1diqA1 TYR 195 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.98 1diqA1 TYR 195 HE2 0.23 -0.02 -0.09 -0.04 6.85 6.93 1diqA1 ARG 196 H -0.37 0.24 0.09 -0.55 8.46 7.87 1diqA1 ARG 196 HA -0.12 0.30 1.10 -0.75 4.34 4.87 1diqA1 ARG 196 HB2 -0.39 -0.01 -0.13 -0.04 1.90 1.34 1diqA1 ARG 196 HB3 -0.50 -0.00 -0.01 -0.04 1.80 1.25 1diqA1 ARG 196 HG2 -0.08 -0.02 -0.07 -0.04 1.67 1.46 1diqA1 ARG 196 HG3 -0.20 -0.03 -0.36 -0.04 1.67 1.05 1diqA1 ARG 196 HD2 -0.54 0.15 -0.12 -0.04 3.22 2.67 1diqA1 ARG 196 HD3 -1.46 -0.03 -0.07 -0.04 3.22 1.61 1diqA1 THR 197 H -0.06 0.50 0.25 -0.55 8.28 8.42 1diqA1 THR 197 HA -0.24 0.14 0.61 -0.75 4.39 4.15 1diqA1 THR 197 HB 0.12 -0.02 0.17 -0.04 4.32 4.56 1diqA1 THR 197 HG23 0.19 0.03 -0.07 -0.04 1.22 1.32 1diqA1 GLY 198 H 0.12 0.14 0.21 -0.55 8.43 8.35 1diqA1 GLY 198 HA2 0.14 0.21 0.10 -0.51 4.01 3.95 1diqA1 GLY 198 HA3 0.14 0.13 0.37 -0.51 4.01 4.14 1diqA1 MET 199 H 0.25 0.29 0.18 -0.55 8.47 8.64 1diqA1 MET 199 HA 0.09 0.14 0.61 -0.75 4.52 4.61 1diqA1 MET 199 HB2 0.19 0.00 -0.32 -0.04 2.15 1.98 1diqA1 MET 199 HB3 0.09 -0.08 0.04 -0.04 2.03 2.04 1diqA1 MET 199 HG2 0.28 0.18 -0.03 -0.04 2.63 3.01 1diqA1 MET 199 HG3 0.23 -0.01 -0.03 -0.04 2.56 2.70 1diqA1 MET 199 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.11 1diqA1 GLY 200 H -0.07 0.50 -0.31 -0.55 8.43 8.01 1diqA1 GLY 200 HA2 -0.92 0.01 0.30 -0.51 4.01 2.89 1diqA1 GLY 200 HA3 -1.12 0.04 0.18 -0.51 4.01 2.60 1diqA1 GLY 201 H -0.16 0.20 -0.29 -0.55 8.43 7.63 1diqA1 GLY 201 HA2 -0.16 0.04 0.39 -0.51 4.01 3.78 1diqA1 GLY 201 HA3 -0.07 0.03 0.26 -0.51 4.01 3.73 1diqA1 VAL 202 H -0.11 0.20 -0.50 -0.55 8.24 7.27 1diqA1 VAL 202 HA -0.05 0.12 0.53 -0.75 4.13 3.98 1diqA1 VAL 202 HB -0.04 -0.00 0.08 -0.04 2.12 2.11 1diqA1 VAL 202 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1diqA1 VAL 202 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.85 1diqA1 PRO 203 HA -0.08 0.02 0.54 -0.51 4.44 4.41 1diqA1 PRO 203 HB2 -0.03 -0.01 0.10 -0.04 2.28 2.30 1diqA1 PRO 203 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 1diqA1 PRO 203 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.06 1diqA1 PRO 203 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 1diqA1 PRO 203 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 1diqA1 PRO 203 HD3 -0.04 0.31 0.36 -0.04 3.65 4.24 1diqA1 GLY 204 H -0.06 0.14 0.21 -0.55 8.43 8.17 1diqA1 GLY 204 HA2 -0.03 0.01 0.30 -0.51 4.01 3.79 1diqA1 GLY 204 HA3 -0.02 0.07 0.37 -0.51 4.01 3.92 1diqA1 SER 205 H -0.06 0.27 -0.11 -0.55 8.46 8.01 1diqA1 SER 205 HA -0.00 0.04 0.48 -0.75 4.49 4.26 1diqA1 SER 205 HB2 -0.05 0.16 0.04 -0.04 3.95 4.06 1diqA1 SER 205 HB3 -0.09 0.03 0.10 -0.04 3.93 3.93 1diqA1 ASN 206 H 0.03 0.17 0.15 -0.55 8.53 8.33 1diqA1 ASN 206 HA 0.08 0.21 0.78 -0.75 4.76 5.08 1diqA1 ASN 206 HB2 0.08 -0.00 0.15 -0.04 2.88 3.07 1diqA1 ASN 206 HB3 0.05 0.09 -0.04 -0.04 2.79 2.84 1diqA1 ASN 206 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1diqA1 ASN 206 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 1diqA1 THR 207 H 0.07 0.11 -0.05 -0.55 8.28 7.86 1diqA1 THR 207 HA 0.08 0.30 0.95 -0.75 4.39 4.97 1diqA1 THR 207 HB 0.13 -0.03 0.18 -0.04 4.32 4.55 1diqA1 THR 207 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1diqA1 TRP 208 H 0.22 0.18 -0.25 -0.55 7.97 7.57 1diqA1 TRP 208 HA -0.05 -0.04 0.22 -0.75 4.62 3.99 1diqA1 TRP 208 HB2 -0.06 0.04 -0.10 -0.04 3.23 3.06 1diqA1 TRP 208 HB3 -0.12 0.04 -0.10 -0.04 3.23 3.01 1diqA1 TRP 208 HD1 -0.09 -0.11 0.09 -0.04 7.22 7.07 1diqA1 TRP 208 HE1 -0.13 0.03 0.03 -0.04 10.20 10.09 1diqA1 TRP 208 HE3 -0.06 0.01 -0.13 -0.04 7.59 7.37 1diqA1 TRP 208 HZ2 -0.12 0.03 -0.54 -0.04 7.44 6.78 1diqA1 TRP 208 HZ3 -0.05 0.01 -0.13 -0.04 7.13 6.93 1diqA1 TRP 208 HH2 -0.07 -0.03 -0.16 -0.04 7.19 6.89 1diqA1 GLN 209 H -0.16 0.05 -0.32 -0.55 8.47 7.50 1diqA1 GLN 209 HA -0.33 0.36 0.58 -0.75 4.36 4.21 1diqA1 GLN 209 HB2 -1.17 -0.09 -0.10 -0.04 2.15 0.75 1diqA1 GLN 209 HB3 -0.82 0.06 0.01 -0.04 2.02 1.22 1diqA1 GLN 209 HG2 -0.41 -0.02 -0.15 -0.04 2.40 1.77 1diqA1 GLN 209 HG3 -0.48 0.21 0.02 -0.04 2.39 2.10 1diqA1 GLN 209 HE21 -2.29 -0.15 -0.24 -0.04 6.97 4.24 1diqA1 GLN 209 HE22 -0.97 0.64 0.02 -0.04 7.69 7.35 1diqA1 ILE 210 H 0.03 0.21 -0.64 -0.55 8.25 7.30 1diqA1 ILE 210 HA 0.21 0.25 0.72 -0.75 4.18 4.60 1diqA1 ILE 210 HB 0.10 -0.07 0.11 -0.04 1.89 1.99 1diqA1 ILE 210 HG12 -0.01 -0.15 -0.25 -0.04 1.49 1.04 1diqA1 ILE 210 HG13 0.10 0.04 -0.01 -0.04 1.21 1.30 1diqA1 ILE 210 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.85 1diqA1 ILE 210 HD13 0.19 0.04 -0.11 -0.04 0.88 0.96 1diqA1 PHE 211 H 0.22 0.39 0.08 -0.55 8.34 8.48 1diqA1 PHE 211 HA 0.00 0.14 0.81 -0.75 4.62 4.83 1diqA1 PHE 211 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 1diqA1 PHE 211 HB3 0.03 -0.02 0.11 -0.04 3.06 3.15 1diqA1 PHE 211 HD2 0.03 0.04 0.00 -0.04 7.28 7.31 1diqA1 PHE 211 HE2 0.18 0.17 0.05 -0.04 7.38 7.74 1diqA1 PHE 211 HZ 0.38 0.05 0.02 -0.04 7.32 7.73 1diqA1 LYS 212 H -0.64 0.21 0.08 -0.55 8.42 7.52 1diqA1 LYS 212 HA -0.45 0.08 0.30 -0.75 4.32 3.49 1diqA1 LYS 212 HB2 -1.63 -0.05 0.17 -0.04 1.87 0.33 1diqA1 LYS 212 HB3 -1.29 -0.01 -0.03 -0.04 1.79 0.41 1diqA1 LYS 212 HG2 -0.78 0.05 0.10 -0.04 1.46 0.79 1diqA1 LYS 212 HG3 -0.84 0.02 0.01 -0.04 1.46 0.60 1diqA1 LYS 212 HD2 -0.86 0.17 0.05 -0.04 1.69 1.02 1diqA1 LYS 212 HD3 -0.98 -0.12 0.05 -0.04 1.68 0.59 1diqA1 LYS 212 HE2 -0.34 -0.07 0.05 -0.04 2.99 2.58 1diqA1 LYS 212 HE3 -0.54 -0.19 -0.00 -0.04 2.99 2.21 1diqA1 TRP 213 H -1.49 0.07 -0.02 -0.55 7.97 5.98 1diqA1 TRP 213 HA -0.14 0.05 0.39 -0.75 4.62 4.16 1diqA1 TRP 213 HB2 -0.17 0.11 -0.02 -0.04 3.23 3.10 1diqA1 TRP 213 HB3 -0.08 0.02 -0.04 -0.04 3.23 3.09 1diqA1 TRP 213 HD1 -0.06 0.03 0.03 -0.04 7.22 7.18 1diqA1 TRP 213 HE1 0.01 0.03 0.03 -0.04 10.20 10.22 1diqA1 TRP 213 HE3 -0.12 -0.03 -0.10 -0.04 7.59 7.30 1diqA1 TRP 213 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.43 1diqA1 TRP 213 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.97 1diqA1 TRP 213 HH2 -0.07 0.06 0.01 -0.04 7.19 7.14 1diqA1 GLY 214 H 0.11 0.06 -0.08 -0.55 8.43 7.97 1diqA1 GLY 214 HA2 0.38 -0.01 0.14 -0.51 4.01 4.01 1diqA1 GLY 214 HA3 0.24 0.16 0.59 -0.51 4.01 4.50 1diqA1 TYR 215 H 0.28 0.35 0.21 -0.55 8.29 8.59 1diqA1 TYR 215 HA 0.16 0.09 0.71 -0.75 4.56 4.76 1diqA1 TYR 215 HB2 0.13 0.02 -0.15 -0.04 3.06 3.02 1diqA1 TYR 215 HB3 0.10 -0.01 -0.01 -0.04 2.98 3.02 1diqA1 TYR 215 HD2 0.07 0.02 -0.08 -0.04 7.15 7.13 1diqA1 TYR 215 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.82 1diqA1 GLY 216 H -0.68 0.04 0.10 -0.55 8.43 7.33 1diqA1 GLY 216 HA2 -0.39 -0.02 0.32 -0.51 4.01 3.41 1diqA1 GLY 216 HA3 -0.21 0.13 0.60 -0.51 4.01 4.02 1diqA1 PRO 217 HA -0.03 0.01 0.38 -0.51 4.44 4.29 1diqA1 PRO 217 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 1diqA1 PRO 217 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1diqA1 PRO 217 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 1diqA1 PRO 217 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 1diqA1 PRO 217 HD2 -0.04 0.10 0.24 -0.04 3.68 3.93 1diqA1 PRO 217 HD3 -0.07 0.09 0.14 -0.04 3.65 3.77 1diqA1 THR 218 H 0.01 0.14 0.12 -0.55 8.28 8.01 1diqA1 THR 218 HA 0.16 0.16 0.96 -0.75 4.39 4.92 1diqA1 THR 218 HB 0.19 0.21 0.09 -0.04 4.32 4.78 1diqA1 THR 218 HG23 0.01 -0.02 0.11 -0.04 1.22 1.28 1diqA1 LEU 219 H 0.24 0.23 0.07 -0.55 8.37 8.36 1diqA1 LEU 219 HA 0.10 0.22 0.87 -0.75 4.35 4.78 1diqA1 LEU 219 HB2 0.44 0.03 0.03 -0.04 1.64 2.10 1diqA1 LEU 219 HB3 0.23 0.00 0.05 -0.04 1.64 1.89 1diqA1 LEU 219 HG -0.09 0.03 -0.05 -0.04 1.64 1.49 1diqA1 LEU 219 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1diqA1 LEU 219 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 1diqA1 ASP 220 H 0.25 0.15 -0.12 -0.55 8.40 8.14 1diqA1 ASP 220 HA 0.39 0.04 0.30 -0.75 4.63 4.60 1diqA1 ASP 220 HB2 0.30 0.04 0.02 -0.04 2.71 3.03 1diqA1 ASP 220 HB3 0.34 0.09 -0.06 -0.04 2.70 3.02 1diqA1 GLY 221 H 0.30 0.11 -0.22 -0.55 8.43 8.07 1diqA1 GLY 221 HA2 -0.15 0.10 0.32 -0.51 4.01 3.77 1diqA1 GLY 221 HA3 0.15 0.06 0.23 -0.51 4.01 3.93 1diqA1 MET 222 H 0.01 0.10 -0.40 -0.55 8.47 7.64 1diqA1 MET 222 HA -0.07 0.09 0.31 -0.75 4.52 4.08 1diqA1 MET 222 HB2 -0.15 -0.09 0.05 -0.04 2.15 1.92 1diqA1 MET 222 HB3 -0.49 0.12 0.04 -0.04 2.03 1.65 1diqA1 MET 222 HG2 -0.21 0.03 -0.12 -0.04 2.63 2.29 1diqA1 MET 222 HG3 -0.17 -0.01 -0.01 -0.04 2.56 2.33 1diqA1 MET 222 HE3 -0.81 0.00 -0.13 -0.04 2.10 1.12 1diqA1 PHE 223 H 0.04 0.27 -0.29 -0.55 8.34 7.81 1diqA1 PHE 223 HA 0.06 0.01 0.45 -0.75 4.62 4.39 1diqA1 PHE 223 HB2 0.04 0.11 -0.01 -0.04 3.15 3.25 1diqA1 PHE 223 HB3 0.01 -0.06 -0.07 -0.04 3.06 2.91 1diqA1 PHE 223 HD2 0.13 -0.00 -0.23 -0.04 7.28 7.13 1diqA1 PHE 223 HE2 0.21 0.07 -0.21 -0.04 7.38 7.41 1diqA1 PHE 223 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 1diqA1 THR 224 H -0.09 0.21 -0.25 -0.55 8.28 7.60 1diqA1 THR 224 HA -0.14 -0.00 0.64 -0.75 4.39 4.13 1diqA1 THR 224 HB -0.37 0.10 0.09 -0.04 4.32 4.09 1diqA1 THR 224 HG23 -0.47 -0.00 -0.01 -0.04 1.22 0.69 1diqA1 GLN 225 H -0.16 0.39 0.35 -0.55 8.47 8.50 1diqA1 GLN 225 HA -0.15 -0.05 0.35 -0.75 4.36 3.75 1diqA1 GLN 225 HB2 -0.18 0.15 -0.09 -0.04 2.15 1.99 1diqA1 GLN 225 HB3 -0.16 -0.07 0.23 -0.04 2.02 1.98 1diqA1 GLN 225 HG2 -0.17 -0.07 0.11 -0.04 2.40 2.23 1diqA1 GLN 225 HG3 -0.18 -0.01 -0.15 -0.04 2.39 2.01 1diqA1 GLN 225 HE21 -0.30 0.46 0.29 -0.04 6.97 7.38 1diqA1 GLN 225 HE22 -0.23 0.18 -0.03 -0.04 7.69 7.57 1diqA1 ALA 226 H -0.17 0.26 -0.08 -0.55 8.40 7.86 1diqA1 ALA 226 HA -0.32 0.15 0.65 -0.75 4.34 4.07 1diqA1 ALA 226 HB3 -0.52 0.00 -0.17 -0.04 1.41 0.68 1diqA1 ASN 227 H -0.64 0.21 -0.03 -0.55 8.53 7.53 1diqA1 ASN 227 HA -0.13 0.14 0.82 -0.75 4.76 4.85 1diqA1 ASN 227 HB2 -0.04 0.12 -0.08 -0.04 2.88 2.84 1diqA1 ASN 227 HB3 -0.08 0.00 -0.07 -0.04 2.79 2.61 1diqA1 ASN 227 HD21 -0.04 0.14 0.12 -0.04 7.03 7.21 1diqA1 ASN 227 HD22 0.02 0.38 -0.01 -0.04 7.74 8.08 1diqA1 TYR 228 H -0.01 0.24 -0.16 -0.55 8.29 7.81 1diqA1 TYR 228 HA 0.04 0.22 0.87 -0.75 4.56 4.93 1diqA1 TYR 228 HB2 -0.08 0.03 -0.12 -0.04 3.06 2.85 1diqA1 TYR 228 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.93 1diqA1 TYR 228 HD2 -0.20 0.12 -0.17 -0.04 7.15 6.87 1diqA1 TYR 228 HE2 -0.14 0.05 -0.04 -0.04 6.85 6.67 1diqA1 GLY 229 H 0.15 0.25 -0.02 -0.55 8.43 8.26 1diqA1 GLY 229 HA2 0.10 0.11 0.34 -0.51 4.01 4.05 1diqA1 GLY 229 HA3 0.12 0.03 0.29 -0.51 4.01 3.93 1diqA1 ILE 230 H -0.02 0.60 0.21 -0.55 8.25 8.50 1diqA1 ILE 230 HA -0.07 0.16 0.83 -0.75 4.18 4.35 1diqA1 ILE 230 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 1diqA1 ILE 230 HG12 -0.06 0.01 -0.06 -0.04 1.49 1.35 1diqA1 ILE 230 HG13 -0.01 -0.06 -0.21 -0.04 1.21 0.88 1diqA1 ILE 230 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 1diqA1 ILE 230 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1diqA1 CYS 231 H -0.08 0.20 0.09 -0.55 8.50 8.16 1diqA1 CYS 231 HA -0.09 0.17 0.60 -0.75 4.58 4.50 1diqA1 CYS 231 HB2 -0.08 0.04 0.04 -0.04 2.97 2.93 1diqA1 CYS 231 HB3 -0.08 -0.03 0.10 -0.04 2.97 2.92 1diqA1 THR 232 H -0.04 0.51 0.39 -0.55 8.28 8.59 1diqA1 THR 232 HA -0.03 0.17 0.92 -0.75 4.39 4.70 1diqA1 THR 232 HB -0.00 -0.08 0.05 -0.04 4.32 4.25 1diqA1 THR 232 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1diqA1 LYS 233 H -0.01 0.31 0.31 -0.55 8.42 8.47 1diqA1 LYS 233 HA -0.03 0.35 0.84 -0.75 4.32 4.73 1diqA1 LYS 233 HB2 0.16 -0.14 0.06 -0.04 1.87 1.91 1diqA1 LYS 233 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.72 1diqA1 LYS 233 HG2 0.05 0.08 -0.01 -0.04 1.46 1.53 1diqA1 LYS 233 HG3 0.06 -0.03 -0.30 -0.04 1.46 1.15 1diqA1 LYS 233 HD2 0.30 -0.04 -0.09 -0.04 1.69 1.81 1diqA1 LYS 233 HD3 0.26 0.02 -0.09 -0.04 1.68 1.83 1diqA1 LYS 233 HE2 0.10 0.00 -0.06 -0.04 2.99 3.00 1diqA1 LYS 233 HE3 0.08 0.03 -0.06 -0.04 2.99 3.00 1diqA1 MET 234 H -0.10 0.64 0.26 -0.55 8.47 8.73 1diqA1 MET 234 HA -0.24 0.15 0.82 -0.75 4.52 4.50 1diqA1 MET 234 HB2 -0.08 -0.05 -0.21 -0.04 2.15 1.77 1diqA1 MET 234 HB3 -0.04 -0.07 -0.09 -0.04 2.03 1.79 1diqA1 MET 234 HG2 -0.07 0.20 -0.08 -0.04 2.63 2.64 1diqA1 MET 234 HG3 -0.09 -0.02 0.07 -0.04 2.56 2.49 1diqA1 MET 234 HE3 -0.14 -0.00 -0.36 -0.04 2.10 1.55 1diqA1 GLY 235 H -0.37 0.77 0.26 -0.55 8.43 8.54 1diqA1 GLY 235 HA2 -0.23 0.25 1.21 -0.51 4.01 4.73 1diqA1 GLY 235 HA3 -0.47 0.09 0.43 -0.51 4.01 3.55 1diqA1 PHE 236 H -0.38 0.58 0.43 -0.55 8.34 8.42 1diqA1 PHE 236 HA -0.42 0.11 0.73 -0.75 4.62 4.29 1diqA1 PHE 236 HB2 -0.09 0.14 -0.02 -0.04 3.15 3.15 1diqA1 PHE 236 HB3 -0.17 -0.02 -0.11 -0.04 3.06 2.72 1diqA1 PHE 236 HD2 -0.03 0.11 -0.38 -0.04 7.28 6.94 1diqA1 PHE 236 HE2 0.01 -0.03 -0.15 -0.04 7.38 7.16 1diqA1 PHE 236 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.13 1diqA1 TRP 237 H 0.08 0.66 0.28 -0.55 7.97 8.44 1diqA1 TRP 237 HA 0.08 0.12 0.88 -0.75 4.62 4.95 1diqA1 TRP 237 HB2 0.06 -0.06 0.17 -0.04 3.23 3.36 1diqA1 TRP 237 HB3 0.20 0.10 0.09 -0.04 3.23 3.58 1diqA1 TRP 237 HD1 0.00 -0.03 -0.04 -0.04 7.22 7.11 1diqA1 TRP 237 HE1 -0.13 0.23 -0.04 -0.04 10.20 10.21 1diqA1 TRP 237 HE3 -0.23 -0.06 0.01 -0.04 7.59 7.28 1diqA1 TRP 237 HZ2 -0.23 -0.03 -0.10 -0.04 7.44 7.03 1diqA1 TRP 237 HZ3 -0.22 -0.02 0.01 -0.04 7.13 6.85 1diqA1 TRP 237 HH2 -0.33 -0.14 0.03 -0.04 7.19 6.70 1diqA1 LEU 238 H 0.26 0.55 0.06 -0.55 8.37 8.69 1diqA1 LEU 238 HA 0.18 0.09 0.80 -0.75 4.35 4.67 1diqA1 LEU 238 HB2 0.02 -0.07 -0.19 -0.04 1.64 1.36 1diqA1 LEU 238 HB3 0.01 0.11 -0.09 -0.04 1.64 1.63 1diqA1 LEU 238 HG -0.06 -0.04 -0.37 -0.04 1.64 1.12 1diqA1 LEU 238 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1diqA1 LEU 238 HD23 0.19 0.02 -0.16 -0.04 0.89 0.90 1diqA1 MET 239 H -0.35 0.18 0.09 -0.55 8.47 7.85 1diqA1 MET 239 HA -0.63 0.14 0.52 -0.75 4.52 3.80 1diqA1 MET 239 HB2 -1.17 -0.10 0.01 -0.04 2.15 0.86 1diqA1 MET 239 HB3 -0.41 -0.03 -0.03 -0.04 2.03 1.52 1diqA1 MET 239 HG2 -0.30 0.25 -0.02 -0.04 2.63 2.51 1diqA1 MET 239 HG3 -0.63 -0.03 0.00 -0.04 2.56 1.87 1diqA1 MET 239 HE3 -0.23 0.01 -0.01 -0.04 2.10 1.82 1diqA1 PRO 240 HA -0.07 0.17 0.77 -0.51 4.44 4.80 1diqA1 PRO 240 HB2 -0.04 0.05 0.02 -0.04 2.28 2.28 1diqA1 PRO 240 HB3 -0.05 0.04 0.12 -0.04 2.02 2.10 1diqA1 PRO 240 HG2 -0.05 -0.04 0.07 -0.04 2.03 1.97 1diqA1 PRO 240 HG3 -0.04 0.00 0.07 -0.04 2.03 2.03 1diqA1 PRO 240 HD2 -0.14 0.01 0.23 -0.04 3.68 3.74 1diqA1 PRO 240 HD3 -0.07 0.23 0.16 -0.04 3.65 3.93 1diqA1 LYS 241 H -0.04 0.71 0.16 -0.55 8.42 8.69 1diqA1 LYS 241 HA -0.02 0.05 0.33 -0.75 4.32 3.92 1diqA1 LYS 241 HB2 -0.02 0.00 -0.26 -0.04 1.87 1.56 1diqA1 LYS 241 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.68 1diqA1 LYS 241 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 1diqA1 LYS 241 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.34 1diqA1 LYS 241 HD2 -0.01 0.11 -0.10 -0.04 1.69 1.65 1diqA1 LYS 241 HD3 -0.00 -0.07 -0.06 -0.04 1.68 1.51 1diqA1 LYS 241 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1diqA1 LYS 241 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1diqA1 PRO 242 HA 0.05 0.11 0.66 -0.51 4.44 4.75 1diqA1 PRO 242 HB2 0.15 -0.11 0.18 -0.04 2.28 2.45 1diqA1 PRO 242 HB3 0.12 0.03 0.12 -0.04 2.02 2.25 1diqA1 PRO 242 HG2 0.19 0.01 -0.03 -0.04 2.03 2.15 1diqA1 PRO 242 HG3 0.38 0.01 0.09 -0.04 2.03 2.47 1diqA1 PRO 242 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 1diqA1 PRO 242 HD3 0.03 0.30 0.18 -0.04 3.65 4.11 1diqA1 PRO 243 HA 0.03 0.11 0.48 -0.51 4.44 4.55 1diqA1 PRO 243 HB2 0.03 -0.09 0.06 -0.04 2.28 2.24 1diqA1 PRO 243 HB3 0.02 0.02 0.13 -0.04 2.02 2.16 1diqA1 PRO 243 HG2 0.04 0.10 0.05 -0.04 2.03 2.19 1diqA1 PRO 243 HG3 0.03 -0.04 0.08 -0.04 2.03 2.05 1diqA1 PRO 243 HD2 0.05 0.04 0.16 -0.04 3.68 3.88 1diqA1 PRO 243 HD3 0.03 0.19 0.12 -0.04 3.65 3.94 1diqA1 VAL 244 H 0.07 0.49 0.01 -0.55 8.24 8.25 1diqA1 VAL 244 HA 0.06 0.19 0.83 -0.75 4.13 4.46 1diqA1 VAL 244 HB 0.01 0.05 0.02 -0.04 2.12 2.16 1diqA1 VAL 244 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 1diqA1 VAL 244 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.57 1diqA1 PHE 245 H 0.11 0.22 0.12 -0.55 8.34 8.24 1diqA1 PHE 245 HA -0.17 0.25 0.87 -0.75 4.62 4.81 1diqA1 PHE 245 HB2 -0.02 0.08 -0.02 -0.04 3.15 3.14 1diqA1 PHE 245 HB3 -0.03 -0.04 0.11 -0.04 3.06 3.07 1diqA1 PHE 245 HD2 -0.37 0.00 -0.03 -0.04 7.28 6.84 1diqA1 PHE 245 HE2 -0.16 -0.01 -0.13 -0.04 7.38 7.03 1diqA1 PHE 245 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.10 1diqA1 LYS 246 H -0.41 0.72 0.19 -0.55 8.42 8.36 1diqA1 LYS 246 HA -0.44 0.22 1.05 -0.75 4.32 4.39 1diqA1 LYS 246 HB2 -0.23 -0.04 -0.13 -0.04 1.87 1.43 1diqA1 LYS 246 HB3 -0.22 -0.06 0.17 -0.04 1.79 1.64 1diqA1 LYS 246 HG2 -0.41 0.09 -0.02 -0.04 1.46 1.08 1diqA1 LYS 246 HG3 -0.37 -0.04 -0.03 -0.04 1.46 0.98 1diqA1 LYS 246 HD2 -0.57 -0.01 -0.07 -0.04 1.69 1.00 1diqA1 LYS 246 HD3 -0.74 0.00 -0.10 -0.04 1.68 0.81 1diqA1 LYS 246 HE2 -3.03 -0.01 -0.06 -0.04 2.99 -0.14 1diqA1 LYS 246 HE3 -1.01 -0.02 -0.03 -0.04 2.99 1.89 1diqA1 PRO 247 HA -0.22 0.21 0.83 -0.51 4.44 4.75 1diqA1 PRO 247 HB2 -0.29 0.01 0.02 -0.04 2.28 1.98 1diqA1 PRO 247 HB3 -0.37 0.09 0.08 -0.04 2.02 1.78 1diqA1 PRO 247 HG2 0.04 -0.11 0.10 -0.04 2.03 2.02 1diqA1 PRO 247 HG3 -0.13 0.08 0.05 -0.04 2.03 1.98 1diqA1 PRO 247 HD2 -0.42 0.06 0.26 -0.04 3.68 3.54 1diqA1 PRO 247 HD3 -1.61 0.20 -0.13 -0.04 3.65 2.06 1diqA1 PHE 248 H -0.16 0.61 0.34 -0.55 8.34 8.58 1diqA1 PHE 248 HA 0.32 0.09 0.60 -0.75 4.62 4.88 1diqA1 PHE 248 HB2 0.27 0.04 0.10 -0.04 3.15 3.51 1diqA1 PHE 248 HB3 0.02 0.03 -0.20 -0.04 3.06 2.88 1diqA1 PHE 248 HD2 0.12 0.10 -0.31 -0.04 7.28 7.15 1diqA1 PHE 248 HE2 0.19 0.01 -0.23 -0.04 7.38 7.31 1diqA1 PHE 248 HZ 0.26 0.02 -0.15 -0.04 7.32 7.41 1diqA1 GLU 249 H 0.40 0.60 0.38 -0.55 8.60 9.43 1diqA1 GLU 249 HA -0.32 0.40 1.08 -0.75 4.29 4.69 1diqA1 GLU 249 HB2 -0.17 -0.03 -0.12 -0.04 2.09 1.73 1diqA1 GLU 249 HB3 0.13 -0.03 0.07 -0.04 1.99 2.12 1diqA1 GLU 249 HG2 -0.27 -0.06 -0.19 -0.04 2.34 1.79 1diqA1 GLU 249 HG3 -1.08 0.09 -0.12 -0.04 2.34 1.19 1diqA1 VAL 250 H -0.20 0.59 0.25 -0.55 8.24 8.33 1diqA1 VAL 250 HA -0.21 0.29 0.79 -0.75 4.13 4.25 1diqA1 VAL 250 HB -0.18 -0.09 0.10 -0.04 2.12 1.90 1diqA1 VAL 250 HG13 -0.96 -0.00 -0.22 -0.04 0.97 -0.26 1diqA1 VAL 250 HG23 -0.34 0.01 -0.22 -0.04 0.95 0.35 1diqA1 ILE 251 H -0.21 0.62 0.22 -0.55 8.25 8.32 1diqA1 ILE 251 HA -0.00 0.11 0.93 -0.75 4.18 4.46 1diqA1 ILE 251 HB -0.09 -0.03 0.16 -0.04 1.89 1.88 1diqA1 ILE 251 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 1diqA1 ILE 251 HG13 -0.08 -0.03 -0.05 -0.04 1.21 1.01 1diqA1 ILE 251 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1diqA1 ILE 251 HD13 0.00 0.05 -0.03 -0.04 0.88 0.86 1diqA1 PHE 252 H 0.28 0.72 0.40 -0.55 8.34 9.19 1diqA1 PHE 252 HA 0.05 0.08 0.97 -0.75 4.62 4.97 1diqA1 PHE 252 HB2 0.22 0.04 0.08 -0.04 3.15 3.45 1diqA1 PHE 252 HB3 0.15 -0.10 -0.04 -0.04 3.06 3.03 1diqA1 PHE 252 HD2 0.06 0.01 -0.13 -0.04 7.28 7.18 1diqA1 PHE 252 HE2 -0.01 0.06 -0.20 -0.04 7.38 7.19 1diqA1 PHE 252 HZ 0.08 0.08 -0.15 -0.04 7.32 7.29 1diqA1 GLU 253 H 0.18 0.12 0.21 -0.55 8.60 8.56 1diqA1 GLU 253 HA 0.09 0.12 0.60 -0.75 4.29 4.35 1diqA1 GLU 253 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 1diqA1 GLU 253 HB3 0.08 0.01 0.01 -0.04 1.99 2.04 1diqA1 GLU 253 HG2 0.04 0.04 0.00 -0.04 2.34 2.38 1diqA1 GLU 253 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1diqA1 ASP 254 H 0.19 0.07 0.10 -0.55 8.40 8.21 1diqA1 ASP 254 HA 0.09 0.29 0.97 -0.75 4.63 5.23 1diqA1 ASP 254 HB2 0.13 0.02 0.10 -0.04 2.71 2.92 1diqA1 ASP 254 HB3 0.11 -0.16 0.09 -0.04 2.70 2.70 1diqA1 GLU 255 H 0.09 0.24 0.20 -0.55 8.60 8.58 1diqA1 GLU 255 HA 0.18 0.14 0.44 -0.75 4.29 4.30 1diqA1 GLU 255 HB2 0.03 0.04 0.18 -0.04 2.09 2.29 1diqA1 GLU 255 HB3 0.10 0.02 0.07 -0.04 1.99 2.14 1diqA1 GLU 255 HG2 0.21 0.00 0.04 -0.04 2.34 2.55 1diqA1 GLU 255 HG3 -0.12 0.03 0.09 -0.04 2.34 2.31 1diqA1 ALA 256 H 0.15 0.07 -0.15 -0.55 8.40 7.91 1diqA1 ALA 256 HA 0.11 0.16 0.48 -0.75 4.34 4.34 1diqA1 ALA 256 HB3 0.06 0.03 0.06 -0.04 1.41 1.53 1diqA1 ASP 257 H 0.21 0.29 -0.63 -0.55 8.40 7.73 1diqA1 ASP 257 HA 0.01 0.11 0.33 -0.75 4.63 4.32 1diqA1 ASP 257 HB2 0.22 0.24 -0.01 -0.04 2.71 3.12 1diqA1 ASP 257 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.63 1diqA1 ILE 258 H -0.08 0.27 -0.51 -0.55 8.25 7.38 1diqA1 ILE 258 HA -0.76 0.04 0.22 -0.75 4.18 2.92 1diqA1 ILE 258 HB -1.19 0.09 0.03 -0.04 1.89 0.77 1diqA1 ILE 258 HG12 -1.01 0.04 -0.14 -0.04 1.49 0.35 1diqA1 ILE 258 HG13 -0.82 -0.05 -0.13 -0.04 1.21 0.17 1diqA1 ILE 258 HG23 -0.17 0.03 -0.04 -0.04 0.93 0.71 1diqA1 ILE 258 HD13 -1.66 0.00 -0.06 -0.04 0.88 -0.87 1diqA1 VAL 259 H -0.18 0.28 -0.30 -0.55 8.24 7.50 1diqA1 VAL 259 HA -0.21 -0.02 0.24 -0.75 4.13 3.38 1diqA1 VAL 259 HB -0.09 0.08 0.04 -0.04 2.12 2.11 1diqA1 VAL 259 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 1diqA1 VAL 259 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.85 1diqA1 GLU 260 H -0.14 0.25 -0.14 -0.55 8.60 8.02 1diqA1 GLU 260 HA -0.09 0.07 0.48 -0.75 4.29 4.00 1diqA1 GLU 260 HB2 -0.06 0.04 0.07 -0.04 2.09 2.11 1diqA1 GLU 260 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.97 1diqA1 GLU 260 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 1diqA1 GLU 260 HG3 -0.04 -0.10 -0.04 -0.04 2.34 2.11 1diqA1 ILE 261 H -0.30 0.36 -0.20 -0.55 8.25 7.56 1diqA1 ILE 261 HA -0.15 0.11 0.35 -0.75 4.18 3.74 1diqA1 ILE 261 HB -0.50 0.04 0.04 -0.04 1.89 1.44 1diqA1 ILE 261 HG12 -1.89 0.02 -0.13 -0.04 1.49 -0.55 1diqA1 ILE 261 HG13 -0.65 0.25 -0.10 -0.04 1.21 0.67 1diqA1 ILE 261 HG23 -0.26 0.00 -0.19 -0.04 0.93 0.44 1diqA1 ILE 261 HD13 -0.75 -0.05 -0.26 -0.04 0.88 -0.22 1diqA1 VAL 262 H -0.31 0.50 -0.07 -0.55 8.24 7.81 1diqA1 VAL 262 HA -0.19 0.09 0.30 -0.75 4.13 3.57 1diqA1 VAL 262 HB -0.28 -0.04 0.07 -0.04 2.12 1.83 1diqA1 VAL 262 HG13 -0.22 0.03 -0.43 -0.04 0.97 0.31 1diqA1 VAL 262 HG23 -0.52 0.05 -0.04 -0.04 0.95 0.39 1diqA1 ASP 263 H -0.15 0.36 -0.12 -0.55 8.40 7.94 1diqA1 ASP 263 HA -0.09 0.07 0.38 -0.75 4.63 4.23 1diqA1 ASP 263 HB2 -0.09 0.10 0.17 -0.04 2.71 2.84 1diqA1 ASP 263 HB3 -0.07 0.04 0.09 -0.04 2.70 2.71 1diqA1 ALA 264 H -0.09 0.28 -0.47 -0.55 8.40 7.57 1diqA1 ALA 264 HA -0.09 0.08 0.57 -0.75 4.34 4.14 1diqA1 ALA 264 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1diqA1 LEU 265 H -0.06 0.35 -0.15 -0.55 8.37 7.96 1diqA1 LEU 265 HA -0.02 0.03 0.48 -0.75 4.35 4.08 1diqA1 LEU 265 HB2 0.06 0.03 0.05 -0.04 1.64 1.75 1diqA1 LEU 265 HB3 -0.04 0.08 0.13 -0.04 1.64 1.77 1diqA1 LEU 265 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 1diqA1 LEU 265 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1diqA1 LEU 265 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 1diqA1 ARG 266 H -0.06 0.39 -0.11 -0.55 8.46 8.13 1diqA1 ARG 266 HA -0.03 0.06 0.36 -0.75 4.34 3.98 1diqA1 ARG 266 HB2 -0.06 0.10 0.15 -0.04 1.90 2.05 1diqA1 ARG 266 HB3 -0.05 0.05 0.14 -0.04 1.80 1.89 1diqA1 ARG 266 HG2 -0.03 -0.10 -0.10 -0.04 1.67 1.40 1diqA1 ARG 266 HG3 -0.03 0.21 0.17 -0.04 1.67 1.98 1diqA1 ARG 266 HD2 -0.03 -0.08 0.04 -0.04 3.22 3.11 1diqA1 ARG 266 HD3 -0.05 0.37 0.14 -0.04 3.22 3.64 1diqA1 PRO 267 HA -0.02 0.03 0.42 -0.51 4.44 4.37 1diqA1 PRO 267 HB2 -0.05 0.08 0.03 -0.04 2.28 2.29 1diqA1 PRO 267 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 1diqA1 PRO 267 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1diqA1 PRO 267 HG3 -0.04 -0.02 0.06 -0.04 2.03 2.00 1diqA1 PRO 267 HD2 -0.06 0.31 -0.19 -0.04 3.68 3.70 1diqA1 PRO 267 HD3 -0.05 0.17 0.07 -0.04 3.65 3.80 1diqA1 LEU 268 H -0.03 0.36 -0.42 -0.55 8.37 7.74 1diqA1 LEU 268 HA 0.00 0.02 0.45 -0.75 4.35 4.07 1diqA1 LEU 268 HB2 0.02 0.24 0.12 -0.04 1.64 1.98 1diqA1 LEU 268 HB3 0.05 -0.12 0.04 -0.04 1.64 1.56 1diqA1 LEU 268 HG -0.08 0.10 0.03 -0.04 1.64 1.65 1diqA1 LEU 268 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.75 1diqA1 LEU 268 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1diqA1 ARG 269 H 0.01 0.42 -0.04 -0.55 8.46 8.30 1diqA1 ARG 269 HA 0.05 0.30 0.64 -0.75 4.34 4.58 1diqA1 ARG 269 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 1diqA1 ARG 269 HB3 0.01 -0.08 -0.17 -0.04 1.80 1.52 1diqA1 ARG 269 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 1diqA1 ARG 269 HG3 0.02 -0.02 -0.22 -0.04 1.67 1.40 1diqA1 ARG 269 HD2 0.06 0.26 0.05 -0.04 3.22 3.55 1diqA1 ARG 269 HD3 0.06 -0.08 -0.04 -0.04 3.22 3.11 1diqA1 MET 270 H 0.00 0.58 0.07 -0.55 8.47 8.57 1diqA1 MET 270 HA 0.01 0.03 0.46 -0.75 4.52 4.27 1diqA1 MET 270 HB2 -0.01 0.19 0.16 -0.04 2.15 2.45 1diqA1 MET 270 HB3 -0.00 0.00 0.03 -0.04 2.03 2.02 1diqA1 MET 270 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1diqA1 MET 270 HG3 0.00 -0.05 0.06 -0.04 2.56 2.52 1diqA1 MET 270 HE3 -0.01 -0.03 -0.09 -0.04 2.10 1.93 1diqA1 SER 271 H 0.01 0.32 -0.26 -0.55 8.46 7.99 1diqA1 SER 271 HA 0.01 0.08 0.53 -0.75 4.49 4.35 1diqA1 SER 271 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 1diqA1 SER 271 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1diqA1 ASN 272 H 0.03 0.22 -0.75 -0.55 8.53 7.49 1diqA1 ASN 272 HA 0.05 0.21 0.13 -0.75 4.76 4.40 1diqA1 ASN 272 HB2 0.03 -0.02 -0.37 -0.04 2.88 2.49 1diqA1 ASN 272 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 1diqA1 ASN 272 HD21 0.05 -0.01 0.06 -0.04 7.03 7.08 1diqA1 ASN 272 HD22 0.05 -0.04 0.06 -0.04 7.74 7.76 1diqA1 THR 273 H 0.05 0.15 -0.25 -0.55 8.28 7.68 1diqA1 THR 273 HA 0.08 0.01 0.43 -0.75 4.39 4.16 1diqA1 THR 273 HB 0.05 -0.00 0.15 -0.04 4.32 4.48 1diqA1 THR 273 HG23 0.06 -0.03 -0.01 -0.04 1.22 1.19 1diqA1 ILE 274 H 0.10 0.45 -0.04 -0.55 8.25 8.21 1diqA1 ILE 274 HA 0.22 0.14 0.69 -0.75 4.18 4.48 1diqA1 ILE 274 HB 0.13 0.00 0.01 -0.04 1.89 1.99 1diqA1 ILE 274 HG12 0.36 0.01 -0.09 -0.04 1.49 1.74 1diqA1 ILE 274 HG13 0.19 -0.06 -0.14 -0.04 1.21 1.16 1diqA1 ILE 274 HG23 0.17 0.00 -0.05 -0.04 0.93 1.01 1diqA1 ILE 274 HD13 0.30 -0.01 -0.07 -0.04 0.88 1.05 1diqA1 PRO 275 HA 0.08 0.16 0.65 -0.51 4.44 4.82 1diqA1 PRO 275 HB2 0.04 -0.05 0.09 -0.04 2.28 2.32 1diqA1 PRO 275 HB3 0.10 0.18 0.08 -0.04 2.02 2.33 1diqA1 PRO 275 HG2 0.21 -0.02 -0.01 -0.04 2.03 2.17 1diqA1 PRO 275 HG3 0.26 -0.02 0.10 -0.04 2.03 2.33 1diqA1 PRO 275 HD2 0.34 0.27 0.32 -0.04 3.68 4.57 1diqA1 PRO 275 HD3 0.24 0.33 0.20 -0.04 3.65 4.38 1diqA1 ASN 276 H 0.19 0.07 -0.18 -0.55 8.53 8.07 1diqA1 ASN 276 HA 0.04 0.17 0.67 -0.75 4.76 4.88 1diqA1 ASN 276 HB2 0.13 0.20 -0.16 -0.04 2.88 3.01 1diqA1 ASN 276 HB3 0.24 -0.07 -0.16 -0.04 2.79 2.76 1diqA1 ASN 276 HD21 0.15 -0.19 -0.21 -0.04 7.03 6.73 1diqA1 ASN 276 HD22 0.24 0.36 0.04 -0.04 7.74 8.34 1diqA1 SER 277 H 0.01 0.23 -0.12 -0.55 8.46 8.03 1diqA1 SER 277 HA 0.00 0.28 0.53 -0.75 4.49 4.55 1diqA1 SER 277 HB2 -0.09 -0.01 0.19 -0.04 3.95 4.00 1diqA1 SER 277 HB3 -0.09 -0.05 -0.03 -0.04 3.93 3.71 1diqA1 VAL 278 H 0.03 0.36 0.32 -0.55 8.24 8.41 1diqA1 VAL 278 HA 0.04 0.23 0.82 -0.75 4.13 4.47 1diqA1 VAL 278 HB 0.03 -0.06 0.11 -0.04 2.12 2.17 1diqA1 VAL 278 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1diqA1 VAL 278 HG23 0.05 0.06 0.01 -0.04 0.95 1.03 1diqA1 VAL 279 H 0.04 0.48 0.34 -0.55 8.24 8.55 1diqA1 VAL 279 HA 0.02 0.38 1.08 -0.75 4.13 4.85 1diqA1 VAL 279 HB -0.07 0.03 0.18 -0.04 2.12 2.22 1diqA1 VAL 279 HG13 -0.15 -0.04 -0.13 -0.04 0.97 0.60 1diqA1 VAL 279 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1diqA1 ILE 280 H 0.06 0.58 0.22 -0.55 8.25 8.56 1diqA1 ILE 280 HA 0.14 0.17 0.70 -0.75 4.18 4.44 1diqA1 ILE 280 HB 0.13 -0.08 0.19 -0.04 1.89 2.08 1diqA1 ILE 280 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 1diqA1 ILE 280 HG13 0.01 0.05 -0.35 -0.04 1.21 0.88 1diqA1 ILE 280 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1diqA1 ILE 280 HD13 -0.23 -0.01 -0.15 -0.04 0.88 0.45 1diqA1 ALA 281 H 0.19 0.78 0.15 -0.55 8.40 8.97 1diqA1 ALA 281 HA -0.01 0.11 1.02 -0.75 4.34 4.70 1diqA1 ALA 281 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1diqA1 SER 282 H 0.10 0.67 0.45 -0.55 8.46 9.14 1diqA1 SER 282 HA -0.42 0.34 0.58 -0.75 4.49 4.23 1diqA1 SER 282 HB2 -0.32 0.01 0.25 -0.04 3.95 3.85 1diqA1 SER 282 HB3 -0.08 0.07 0.19 -0.04 3.93 4.07 1diqA1 THR 283 H -0.28 0.28 0.27 -0.55 8.28 8.00 1diqA1 THR 283 HA -0.04 0.13 0.38 -0.75 4.39 4.11 1diqA1 THR 283 HB -0.10 0.42 0.12 -0.04 4.32 4.72 1diqA1 THR 283 HG23 -0.17 -0.01 0.16 -0.04 1.22 1.16 1diqA1 LEU 284 H -0.15 0.12 -0.05 -0.55 8.37 7.75 1diqA1 LEU 284 HA -0.51 0.12 0.38 -0.75 4.35 3.59 1diqA1 LEU 284 HB2 -0.19 0.08 0.20 -0.04 1.64 1.69 1diqA1 LEU 284 HB3 -0.47 0.01 -0.01 -0.04 1.64 1.13 1diqA1 LEU 284 HG -0.90 0.03 -0.01 -0.04 1.64 0.72 1diqA1 LEU 284 HD13 -0.20 0.01 -0.07 -0.04 0.93 0.63 1diqA1 LEU 284 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1diqA1 TRP 285 H 0.05 0.12 -0.22 -0.55 7.97 7.38 1diqA1 TRP 285 HA -0.16 0.07 0.40 -0.75 4.62 4.17 1diqA1 TRP 285 HB2 -0.09 -0.09 0.03 -0.04 3.23 3.04 1diqA1 TRP 285 HB3 -0.03 0.11 0.05 -0.04 3.23 3.33 1diqA1 TRP 285 HD1 0.04 0.02 -0.44 -0.04 7.22 6.80 1diqA1 TRP 285 HE1 0.06 -0.00 -0.10 -0.04 10.20 10.12 1diqA1 TRP 285 HE3 -0.01 -0.09 -0.48 -0.04 7.59 6.97 1diqA1 TRP 285 HZ2 0.05 -0.01 -0.09 -0.04 7.44 7.34 1diqA1 TRP 285 HZ3 0.28 0.05 -0.19 -0.04 7.13 7.22 1diqA1 TRP 285 HH2 0.13 0.01 -0.14 -0.04 7.19 7.14 1diqA1 GLU 286 H 0.18 0.62 -0.16 -0.55 8.60 8.69 1diqA1 GLU 286 HA 0.27 -0.01 0.32 -0.75 4.29 4.12 1diqA1 GLU 286 HB2 0.17 0.07 -0.04 -0.04 2.09 2.25 1diqA1 GLU 286 HB3 0.07 0.16 0.08 -0.04 1.99 2.27 1diqA1 GLU 286 HG2 0.13 -0.03 -0.07 -0.04 2.34 2.33 1diqA1 GLU 286 HG3 0.15 0.01 -0.12 -0.04 2.34 2.34 1diqA1 ALA 287 H -0.07 0.47 -0.26 -0.55 8.40 7.98 1diqA1 ALA 287 HA 0.04 0.04 0.22 -0.75 4.34 3.88 1diqA1 ALA 287 HB3 -0.16 0.03 0.04 -0.04 1.41 1.27 1diqA1 GLY 288 H -0.23 0.50 -0.14 -0.55 8.43 8.02 1diqA1 GLY 288 HA2 0.16 0.17 0.28 -0.51 4.01 4.10 1diqA1 GLY 288 HA3 -0.13 0.01 0.28 -0.51 4.01 3.66 1diqA1 SER 289 H -0.02 0.51 -0.33 -0.55 8.46 8.07 1diqA1 SER 289 HA -0.04 -0.00 0.37 -0.75 4.49 4.05 1diqA1 SER 289 HB2 -0.03 -0.11 0.01 -0.04 3.95 3.77 1diqA1 SER 289 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 1diqA1 ALA 290 H 0.05 0.45 -0.35 -0.55 8.40 8.01 1diqA1 ALA 290 HA -0.11 -0.00 0.53 -0.75 4.34 4.00 1diqA1 ALA 290 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1diqA1 HIS 291 H 0.18 0.22 -0.55 -0.55 8.41 7.72 1diqA1 HIS 291 HA 0.04 0.13 0.23 -0.75 4.63 4.28 1diqA1 HIS 291 HB2 0.03 0.13 0.10 -0.04 3.26 3.48 1diqA1 HIS 291 HB3 0.02 -0.08 0.13 -0.04 3.20 3.23 1diqA1 HIS 291 HD2 -0.06 0.16 -0.03 -0.04 6.97 7.00 1diqA1 HIS 291 HE1 -0.05 -0.10 -0.02 -0.04 7.75 7.54 1diqA1 LEU 292 H 0.21 0.41 -0.09 -0.55 8.37 8.36 1diqA1 LEU 292 HA 0.20 0.09 0.64 -0.75 4.35 4.52 1diqA1 LEU 292 HB2 0.31 -0.09 -0.07 -0.04 1.64 1.75 1diqA1 LEU 292 HB3 0.36 0.03 -0.03 -0.04 1.64 1.96 1diqA1 LEU 292 HG 0.15 0.04 -0.19 -0.04 1.64 1.60 1diqA1 LEU 292 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1diqA1 LEU 292 HD23 0.17 0.02 -0.15 -0.04 0.89 0.89 1diqA1 THR 293 H 0.13 0.11 0.09 -0.55 8.28 8.06 1diqA1 THR 293 HA 0.01 0.24 0.81 -0.75 4.39 4.69 1diqA1 THR 293 HB -0.16 -0.07 0.11 -0.04 4.32 4.17 1diqA1 THR 293 HG23 -0.01 0.09 -0.14 -0.04 1.22 1.13 1diqA1 ARG 294 H -0.81 0.59 0.29 -0.55 8.46 7.98 1diqA1 ARG 294 HA -0.87 0.06 0.53 -0.75 4.34 3.31 1diqA1 ARG 294 HB2 -1.92 0.08 0.17 -0.04 1.90 0.20 1diqA1 ARG 294 HB3 -0.64 0.02 0.20 -0.04 1.80 1.35 1diqA1 ARG 294 HG2 -0.25 0.08 -0.04 -0.04 1.67 1.41 1diqA1 ARG 294 HG3 -0.34 -0.10 0.03 -0.04 1.67 1.23 1diqA1 ARG 294 HD2 -0.23 -0.08 -0.03 -0.04 3.22 2.84 1diqA1 ARG 294 HD3 -0.26 0.03 -0.02 -0.04 3.22 2.93 1diqA1 ALA 295 H -0.27 0.12 -0.00 -0.55 8.40 7.70 1diqA1 ALA 295 HA -0.12 0.26 0.31 -0.75 4.34 4.03 1diqA1 ALA 295 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 1diqA1 GLN 296 H -0.07 0.18 -0.61 -0.55 8.47 7.43 1diqA1 GLN 296 HA -0.12 0.15 0.66 -0.75 4.36 4.30 1diqA1 GLN 296 HB2 -0.17 0.01 0.15 -0.04 2.15 2.10 1diqA1 GLN 296 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.88 1diqA1 GLN 296 HG2 0.05 0.01 0.00 -0.04 2.40 2.42 1diqA1 GLN 296 HG3 0.04 0.07 -0.10 -0.04 2.39 2.36 1diqA1 GLN 296 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 1diqA1 GLN 296 HE22 -0.01 0.02 0.00 -0.04 7.69 7.65 1diqA1 TYR 297 H 0.01 0.28 -0.34 -0.55 8.29 7.68 1diqA1 TYR 297 HA 0.01 0.13 0.80 -0.75 4.56 4.74 1diqA1 TYR 297 HB2 0.02 0.10 0.05 -0.04 3.06 3.19 1diqA1 TYR 297 HB3 0.05 -0.10 0.00 -0.04 2.98 2.90 1diqA1 TYR 297 HD2 0.07 0.01 -0.07 -0.04 7.15 7.13 1diqA1 TYR 297 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.78 1diqA1 THR 298 H 0.01 0.47 0.20 -0.55 8.28 8.41 1diqA1 THR 298 HA 0.00 0.03 0.51 -0.75 4.39 4.18 1diqA1 THR 298 HB 0.05 0.12 -0.03 -0.04 4.32 4.42 1diqA1 THR 298 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1diqA1 THR 299 H -0.03 0.09 0.16 -0.55 8.28 7.95 1diqA1 THR 299 HA -0.06 0.22 0.83 -0.75 4.39 4.63 1diqA1 THR 299 HB -0.04 -0.00 0.12 -0.04 4.32 4.36 1diqA1 THR 299 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1diqA1 GLU 300 H -0.03 -0.08 0.03 -0.55 8.60 7.97 1diqA1 GLU 300 HA -0.03 0.04 0.39 -0.75 4.29 3.94 1diqA1 GLU 300 HB2 -0.03 -0.14 0.15 -0.04 2.09 2.03 1diqA1 GLU 300 HB3 -0.05 0.12 0.02 -0.04 1.99 2.04 1diqA1 GLU 300 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 1diqA1 GLU 300 HG3 -0.04 0.13 0.05 -0.04 2.34 2.44 1diqA1 PRO 301 HA -0.03 0.13 0.53 -0.51 4.44 4.56 1diqA1 PRO 301 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 1diqA1 PRO 301 HB3 -0.02 0.01 0.15 -0.04 2.02 2.11 1diqA1 PRO 301 HG2 -0.03 0.02 0.05 -0.04 2.03 2.02 1diqA1 PRO 301 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1diqA1 PRO 301 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 1diqA1 PRO 301 HD3 -0.03 0.14 0.20 -0.04 3.65 3.93 1diqA1 GLY 302 H -0.00 0.04 0.19 -0.55 8.43 8.11 1diqA1 GLY 302 HA2 0.03 0.01 0.43 -0.51 4.01 3.98 1diqA1 GLY 302 HA3 -0.06 0.05 0.57 -0.51 4.01 4.06 1diqA1 HIS 303 H 0.01 0.02 0.09 -0.55 8.41 7.98 1diqA1 HIS 303 HA 0.03 0.10 0.11 -0.75 4.63 4.12 1diqA1 HIS 303 HB2 -0.25 -0.09 -0.07 -0.04 3.26 2.81 1diqA1 HIS 303 HB3 -0.14 0.11 -0.07 -0.04 3.20 3.06 1diqA1 HIS 303 HD2 -0.30 0.15 -0.61 -0.04 6.97 6.16 1diqA1 HIS 303 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1diqA1 THR 304 H 0.21 0.05 -0.00 -0.55 8.28 8.00 1diqA1 THR 304 HA 0.06 0.20 0.49 -0.75 4.39 4.39 1diqA1 THR 304 HB 0.28 -0.10 0.11 -0.04 4.32 4.57 1diqA1 THR 304 HG23 0.23 0.01 -0.11 -0.04 1.22 1.32 1diqA1 PRO 305 HA 0.15 0.09 0.46 -0.51 4.44 4.62 1diqA1 PRO 305 HB2 0.03 -0.16 0.07 -0.04 2.28 2.18 1diqA1 PRO 305 HB3 0.03 0.02 0.12 -0.04 2.02 2.14 1diqA1 PRO 305 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 1diqA1 PRO 305 HG3 -0.18 0.13 0.03 -0.04 2.03 1.97 1diqA1 PRO 305 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1diqA1 PRO 305 HD3 -0.10 0.60 0.33 -0.04 3.65 4.44 1diqA1 ASP 306 H 0.12 0.21 0.18 -0.55 8.40 8.37 1diqA1 ASP 306 HA 0.08 0.10 0.39 -0.75 4.63 4.45 1diqA1 ASP 306 HB2 0.08 0.01 0.15 -0.04 2.71 2.90 1diqA1 ASP 306 HB3 0.06 0.02 0.08 -0.04 2.70 2.82 1diqA1 SER 307 H 0.06 0.09 -0.29 -0.55 8.46 7.77 1diqA1 SER 307 HA 0.04 0.10 0.41 -0.75 4.49 4.28 1diqA1 SER 307 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 1diqA1 SER 307 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 1diqA1 VAL 308 H 0.06 0.24 -0.17 -0.55 8.24 7.82 1diqA1 VAL 308 HA 0.07 0.11 0.56 -0.75 4.13 4.11 1diqA1 VAL 308 HB 0.10 0.06 0.06 -0.04 2.12 2.30 1diqA1 VAL 308 HG13 0.07 0.02 0.03 -0.04 0.97 1.05 1diqA1 VAL 308 HG23 0.13 0.02 -0.10 -0.04 0.95 0.95 1diqA1 ILE 309 H 0.05 0.28 -0.32 -0.55 8.25 7.71 1diqA1 ILE 309 HA -0.03 0.10 0.39 -0.75 4.18 3.89 1diqA1 ILE 309 HB 0.03 0.07 0.11 -0.04 1.89 2.06 1diqA1 ILE 309 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.40 1diqA1 ILE 309 HG13 0.09 0.15 -0.17 -0.04 1.21 1.24 1diqA1 ILE 309 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1diqA1 ILE 309 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.87 1diqA1 LYS 310 H 0.02 0.43 -0.12 -0.55 8.42 8.19 1diqA1 LYS 310 HA 0.01 0.04 0.39 -0.75 4.32 4.00 1diqA1 LYS 310 HB2 0.03 0.10 0.20 -0.04 1.87 2.16 1diqA1 LYS 310 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1diqA1 LYS 310 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1diqA1 LYS 310 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1diqA1 LYS 310 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1diqA1 LYS 310 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 1diqA1 LYS 310 HE2 0.02 -0.05 0.04 -0.04 2.99 2.97 1diqA1 LYS 310 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1diqA1 GLN 311 H 0.02 0.24 -0.40 -0.55 8.47 7.78 1diqA1 GLN 311 HA 0.05 0.03 0.45 -0.75 4.36 4.14 1diqA1 GLN 311 HB2 0.07 0.06 0.14 -0.04 2.15 2.37 1diqA1 GLN 311 HB3 0.08 0.11 0.16 -0.04 2.02 2.34 1diqA1 GLN 311 HG2 0.15 0.02 0.02 -0.04 2.40 2.55 1diqA1 GLN 311 HG3 0.22 0.02 -0.10 -0.04 2.39 2.49 1diqA1 GLN 311 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 1diqA1 GLN 311 HE22 0.13 0.02 0.01 -0.04 7.69 7.81 1diqA1 MET 312 H -0.07 0.37 -0.29 -0.55 8.47 7.93 1diqA1 MET 312 HA -0.23 0.03 0.31 -0.75 4.52 3.87 1diqA1 MET 312 HB2 -0.17 0.08 0.25 -0.04 2.15 2.27 1diqA1 MET 312 HB3 -0.15 -0.03 -0.06 -0.04 2.03 1.75 1diqA1 MET 312 HG2 -0.61 -0.02 0.01 -0.04 2.63 1.96 1diqA1 MET 312 HG3 -1.15 0.05 0.01 -0.04 2.56 1.43 1diqA1 MET 312 HE3 0.10 0.03 -0.16 -0.04 2.10 2.03 1diqA1 GLN 313 H -0.02 0.31 -0.41 -0.55 8.47 7.79 1diqA1 GLN 313 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 1diqA1 GLN 313 HB2 0.00 0.11 0.11 -0.04 2.15 2.33 1diqA1 GLN 313 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1diqA1 GLN 313 HG2 -0.02 0.04 -0.26 -0.04 2.40 2.12 1diqA1 GLN 313 HG3 -0.03 0.14 -0.06 -0.04 2.39 2.40 1diqA1 GLN 313 HE21 0.01 0.09 0.09 -0.04 6.97 7.13 1diqA1 GLN 313 HE22 0.01 0.13 0.04 -0.04 7.69 7.83 1diqA1 LYS 314 H 0.03 0.32 -0.19 -0.55 8.42 8.02 1diqA1 LYS 314 HA 0.03 0.05 0.48 -0.75 4.32 4.13 1diqA1 LYS 314 HB2 0.05 0.12 0.21 -0.04 1.87 2.21 1diqA1 LYS 314 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1diqA1 LYS 314 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 1diqA1 LYS 314 HG3 0.03 0.14 0.09 -0.04 1.46 1.68 1diqA1 LYS 314 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 1diqA1 LYS 314 HD3 0.03 -0.02 0.01 -0.04 1.68 1.67 1diqA1 LYS 314 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1diqA1 LYS 314 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1diqA1 ASP 315 H 0.07 0.45 -0.03 -0.55 8.40 8.34 1diqA1 ASP 315 HA 0.07 0.03 0.31 -0.75 4.63 4.28 1diqA1 ASP 315 HB2 0.19 0.06 0.05 -0.04 2.71 2.96 1diqA1 ASP 315 HB3 0.15 -0.03 0.03 -0.04 2.70 2.81 1diqA1 THR 316 H 0.06 0.16 -0.31 -0.55 8.28 7.63 1diqA1 THR 316 HA 0.06 0.21 0.94 -0.75 4.39 4.85 1diqA1 THR 316 HB 0.10 -0.01 -0.06 -0.04 4.32 4.31 1diqA1 THR 316 HG23 0.04 0.09 0.04 -0.04 1.22 1.35 1diqA1 GLY 317 H 0.04 0.41 0.01 -0.55 8.43 8.33 1diqA1 GLY 317 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1diqA1 GLY 317 HA3 0.03 0.11 0.72 -0.51 4.01 4.36 1diqA1 MET 318 H 0.03 0.03 -0.05 -0.55 8.47 7.94 1diqA1 MET 318 HA 0.05 0.05 0.48 -0.75 4.52 4.34 1diqA1 MET 318 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.07 1diqA1 MET 318 HB3 0.03 0.03 -0.00 -0.04 2.03 2.04 1diqA1 MET 318 HG2 0.08 -0.02 -0.08 -0.04 2.63 2.57 1diqA1 MET 318 HG3 0.06 0.03 -0.16 -0.04 2.56 2.45 1diqA1 MET 318 HE3 0.08 0.02 -0.14 -0.04 2.10 2.02 1diqA1 GLY 319 H 0.05 0.06 0.04 -0.55 8.43 8.03 1diqA1 GLY 319 HA2 0.03 0.21 0.80 -0.51 4.01 4.54 1diqA1 GLY 319 HA3 0.07 0.07 0.27 -0.51 4.01 3.91 1diqA1 ALA 320 H 0.04 0.40 0.27 -0.55 8.40 8.57 1diqA1 ALA 320 HA -0.22 -0.00 0.54 -0.75 4.34 3.90 1diqA1 ALA 320 HB3 -0.16 0.03 -0.23 -0.04 1.41 1.01 1diqA1 TRP 321 H 0.20 0.37 -0.04 -0.55 7.97 7.95 1diqA1 TRP 321 HA 0.10 0.26 0.57 -0.75 4.62 4.80 1diqA1 TRP 321 HB2 0.05 -0.07 -0.03 -0.04 3.23 3.14 1diqA1 TRP 321 HB3 0.03 0.03 -0.14 -0.04 3.23 3.11 1diqA1 TRP 321 HD1 0.01 0.07 -0.15 -0.04 7.22 7.11 1diqA1 TRP 321 HE1 0.03 0.37 0.13 -0.04 10.20 10.69 1diqA1 TRP 321 HE3 0.15 0.03 -0.38 -0.04 7.59 7.35 1diqA1 TRP 321 HZ2 0.15 0.01 0.00 -0.04 7.44 7.55 1diqA1 TRP 321 HZ3 0.28 0.03 -0.11 -0.04 7.13 7.28 1diqA1 TRP 321 HH2 0.55 -0.00 -0.06 -0.04 7.19 7.64 1diqA1 ASN 322 H 0.30 0.65 0.10 -0.55 8.53 9.03 1diqA1 ASN 322 HA 0.12 0.16 0.97 -0.75 4.76 5.25 1diqA1 ASN 322 HB2 0.23 -0.01 0.14 -0.04 2.88 3.19 1diqA1 ASN 322 HB3 0.00 0.03 -0.02 -0.04 2.79 2.77 1diqA1 ASN 322 HD21 0.06 0.16 -0.27 -0.04 7.03 6.94 1diqA1 ASN 322 HD22 0.13 0.37 -0.23 -0.04 7.74 7.96 1diqA1 LEU 323 H 0.07 0.61 0.24 -0.55 8.37 8.75 1diqA1 LEU 323 HA 0.07 0.40 1.21 -0.75 4.35 5.28 1diqA1 LEU 323 HB2 0.06 0.02 0.04 -0.04 1.64 1.72 1diqA1 LEU 323 HB3 0.17 -0.04 0.08 -0.04 1.64 1.80 1diqA1 LEU 323 HG 0.03 -0.05 -0.05 -0.04 1.64 1.53 1diqA1 LEU 323 HD13 -0.04 0.01 -0.39 -0.04 0.93 0.47 1diqA1 LEU 323 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 1diqA1 TYR 324 H 0.11 0.66 0.41 -0.55 8.29 8.91 1diqA1 TYR 324 HA -0.25 0.27 1.08 -0.75 4.56 4.91 1diqA1 TYR 324 HB2 -0.19 -0.05 0.20 -0.04 3.06 2.97 1diqA1 TYR 324 HB3 -0.28 0.07 0.04 -0.04 2.98 2.77 1diqA1 TYR 324 HD2 -0.28 0.08 -0.12 -0.04 7.15 6.79 1diqA1 TYR 324 HE2 -0.05 -0.04 -0.16 -0.04 6.85 6.55 1diqA1 ALA 325 H -0.57 0.57 0.31 -0.55 8.40 8.16 1diqA1 ALA 325 HA -0.10 0.21 0.70 -0.75 4.34 4.39 1diqA1 ALA 325 HB3 -0.51 -0.02 -0.04 -0.04 1.41 0.80 1diqA1 ALA 326 H 0.08 0.25 0.13 -0.55 8.40 8.31 1diqA1 ALA 326 HA 0.03 0.14 0.57 -0.75 4.34 4.33 1diqA1 ALA 326 HB3 0.02 0.04 -0.10 -0.04 1.41 1.33 1diqA1 LEU 327 H -0.08 0.52 0.23 -0.55 8.37 8.49 1diqA1 LEU 327 HA 0.20 0.21 0.90 -0.75 4.35 4.90 1diqA1 LEU 327 HB2 0.06 0.03 0.19 -0.04 1.64 1.87 1diqA1 LEU 327 HB3 0.07 -0.02 0.02 -0.04 1.64 1.67 1diqA1 LEU 327 HG 0.19 0.10 0.05 -0.04 1.64 1.94 1diqA1 LEU 327 HD13 0.40 0.02 -0.16 -0.04 0.93 1.15 1diqA1 LEU 327 HD23 0.27 -0.00 -0.11 -0.04 0.89 1.00 1diqA1 TYR 328 H 0.32 0.30 0.26 -0.55 8.29 8.61 1diqA1 TYR 328 HA 0.15 0.28 0.93 -0.75 4.56 5.17 1diqA1 TYR 328 HB2 0.09 0.00 0.05 -0.04 3.06 3.16 1diqA1 TYR 328 HB3 0.09 0.03 0.14 -0.04 2.98 3.20 1diqA1 TYR 328 HD2 0.11 0.02 -0.03 -0.04 7.15 7.21 1diqA1 TYR 328 HE2 0.02 0.10 -0.03 -0.04 6.85 6.90 1diqA1 GLY 329 H 0.17 0.37 0.28 -0.55 8.43 8.71 1diqA1 GLY 329 HA2 0.10 0.06 0.32 -0.51 4.01 3.98 1diqA1 GLY 329 HA3 0.10 0.15 0.97 -0.51 4.01 4.71 1diqA1 THR 330 H 0.05 0.11 0.21 -0.55 8.28 8.11 1diqA1 THR 330 HA 0.04 0.20 0.71 -0.75 4.39 4.58 1diqA1 THR 330 HB 0.02 -0.05 0.17 -0.04 4.32 4.43 1diqA1 THR 330 HG23 0.03 0.06 0.09 -0.04 1.22 1.35 1diqA1 GLN 331 H 0.02 0.22 0.14 -0.55 8.47 8.30 1diqA1 GLN 331 HA 0.01 0.14 0.29 -0.75 4.36 4.04 1diqA1 GLN 331 HB2 0.01 0.08 0.13 -0.04 2.15 2.32 1diqA1 GLN 331 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1diqA1 GLN 331 HG2 -0.01 0.04 0.00 -0.04 2.40 2.40 1diqA1 GLN 331 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.25 1diqA1 GLN 331 HE21 -0.07 0.05 -0.05 -0.04 6.97 6.86 1diqA1 GLN 331 HE22 -0.02 -0.07 0.01 -0.04 7.69 7.56 1diqA1 GLU 332 H 0.02 0.09 -0.14 -0.55 8.60 8.02 1diqA1 GLU 332 HA 0.02 0.09 0.27 -0.75 4.29 3.93 1diqA1 GLU 332 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1diqA1 GLU 332 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 1diqA1 GLU 332 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1diqA1 GLU 332 HG3 0.01 0.02 0.00 -0.04 2.34 2.34 1diqA1 GLN 333 H 0.04 0.04 -0.32 -0.55 8.47 7.67 1diqA1 GLN 333 HA 0.04 0.08 0.42 -0.75 4.36 4.14 1diqA1 GLN 333 HB2 0.05 -0.16 0.23 -0.04 2.15 2.22 1diqA1 GLN 333 HB3 0.07 0.20 0.07 -0.04 2.02 2.32 1diqA1 GLN 333 HG2 0.05 0.09 0.10 -0.04 2.40 2.60 1diqA1 GLN 333 HG3 0.04 -0.07 0.06 -0.04 2.39 2.38 1diqA1 GLN 333 HE21 0.03 0.05 0.06 -0.04 6.97 7.07 1diqA1 GLN 333 HE22 0.03 0.02 0.05 -0.04 7.69 7.75 1diqA1 VAL 334 H 0.05 0.56 -0.17 -0.55 8.24 8.13 1diqA1 VAL 334 HA 0.08 0.09 0.34 -0.75 4.13 3.89 1diqA1 VAL 334 HB 0.01 0.06 -0.01 -0.04 2.12 2.13 1diqA1 VAL 334 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1diqA1 VAL 334 HG23 0.04 0.03 -0.42 -0.04 0.95 0.56 1diqA1 ASP 335 H 0.04 0.50 -0.16 -0.55 8.40 8.24 1diqA1 ASP 335 HA 0.12 0.02 0.37 -0.75 4.63 4.39 1diqA1 ASP 335 HB2 0.04 0.05 0.13 -0.04 2.71 2.89 1diqA1 ASP 335 HB3 0.06 -0.04 0.03 -0.04 2.70 2.71 1diqA1 VAL 336 H 0.06 0.44 -0.17 -0.55 8.24 8.02 1diqA1 VAL 336 HA 0.04 0.05 0.46 -0.75 4.13 3.93 1diqA1 VAL 336 HB 0.02 -0.04 0.10 -0.04 2.12 2.17 1diqA1 VAL 336 HG13 0.03 0.10 0.07 -0.04 0.97 1.13 1diqA1 VAL 336 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1diqA1 ASN 337 H 0.09 0.40 -0.18 -0.55 8.53 8.30 1diqA1 ASN 337 HA 0.05 0.04 0.52 -0.75 4.76 4.62 1diqA1 ASN 337 HB2 0.12 0.09 0.22 -0.04 2.88 3.26 1diqA1 ASN 337 HB3 0.13 0.02 0.08 -0.04 2.79 2.97 1diqA1 ASN 337 HD21 0.09 -0.01 0.11 -0.04 7.03 7.17 1diqA1 ASN 337 HD22 0.12 0.01 0.12 -0.04 7.74 7.95 1diqA1 TRP 338 H 0.23 0.52 -0.18 -0.55 7.97 7.99 1diqA1 TRP 338 HA -0.12 0.03 0.38 -0.75 4.62 4.15 1diqA1 TRP 338 HB2 -0.08 0.09 0.07 -0.04 3.23 3.27 1diqA1 TRP 338 HB3 -0.06 0.08 0.12 -0.04 3.23 3.33 1diqA1 TRP 338 HD1 -0.06 0.02 -0.09 -0.04 7.22 7.05 1diqA1 TRP 338 HE1 -0.08 -0.02 -0.05 -0.04 10.20 10.01 1diqA1 TRP 338 HE3 -0.40 0.05 -0.05 -0.04 7.59 7.14 1diqA1 TRP 338 HZ2 -0.13 -0.02 -0.07 -0.04 7.44 7.18 1diqA1 TRP 338 HZ3 -2.16 0.03 -0.14 -0.04 7.13 4.81 1diqA1 TRP 338 HH2 -0.31 0.01 -0.11 -0.04 7.19 6.73 1diqA1 LYS 339 H 0.06 0.38 -0.28 -0.55 8.42 8.04 1diqA1 LYS 339 HA -0.18 -0.00 0.37 -0.75 4.32 3.75 1diqA1 LYS 339 HB2 0.02 0.19 0.20 -0.04 1.87 2.25 1diqA1 LYS 339 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 1diqA1 LYS 339 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 1diqA1 LYS 339 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1diqA1 LYS 339 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.62 1diqA1 LYS 339 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 1diqA1 LYS 339 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1diqA1 LYS 339 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1diqA1 ILE 340 H -0.05 0.34 -0.34 -0.55 8.25 7.64 1diqA1 ILE 340 HA -0.09 0.01 0.38 -0.75 4.18 3.73 1diqA1 ILE 340 HB -0.02 0.14 0.18 -0.04 1.89 2.15 1diqA1 ILE 340 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.38 1diqA1 ILE 340 HG13 -0.02 0.12 0.10 -0.04 1.21 1.36 1diqA1 ILE 340 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1diqA1 ILE 340 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 1diqA1 VAL 341 H -0.14 0.57 -0.06 -0.55 8.24 8.05 1diqA1 VAL 341 HA -0.16 0.04 0.39 -0.75 4.13 3.64 1diqA1 VAL 341 HB -0.33 0.05 0.11 -0.04 2.12 1.91 1diqA1 VAL 341 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.86 1diqA1 VAL 341 HG23 0.10 0.06 -0.03 -0.04 0.95 1.03 1diqA1 THR 342 H -0.58 0.61 -0.13 -0.55 8.28 7.64 1diqA1 THR 342 HA -0.37 -0.01 0.35 -0.75 4.39 3.61 1diqA1 THR 342 HB -0.63 0.22 0.17 -0.04 4.32 4.04 1diqA1 THR 342 HG23 -0.23 -0.02 -0.11 -0.04 1.22 0.82 1diqA1 ASP 343 H -0.21 0.47 -0.22 -0.55 8.40 7.89 1diqA1 ASP 343 HA -0.11 -0.02 0.40 -0.75 4.63 4.15 1diqA1 ASP 343 HB2 -0.12 0.16 0.17 -0.04 2.71 2.88 1diqA1 ASP 343 HB3 -0.09 -0.06 0.05 -0.04 2.70 2.56 1diqA1 VAL 344 H -0.21 0.42 -0.25 -0.55 8.24 7.65 1diqA1 VAL 344 HA -0.17 0.00 0.34 -0.75 4.13 3.55 1diqA1 VAL 344 HB -0.47 0.15 0.17 -0.04 2.12 1.93 1diqA1 VAL 344 HG13 -0.42 0.00 -0.07 -0.04 0.97 0.44 1diqA1 VAL 344 HG23 -0.17 0.05 0.05 -0.04 0.95 0.84 1diqA1 PHE 345 H -0.20 0.43 -0.14 -0.55 8.34 7.88 1diqA1 PHE 345 HA 0.01 0.03 0.44 -0.75 4.62 4.35 1diqA1 PHE 345 HB2 -0.12 0.07 0.10 -0.04 3.15 3.16 1diqA1 PHE 345 HB3 -0.06 0.05 0.03 -0.04 3.06 3.04 1diqA1 PHE 345 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1diqA1 PHE 345 HE2 0.25 -0.04 -0.11 -0.04 7.38 7.44 1diqA1 PHE 345 HZ 0.16 -0.02 -0.11 -0.04 7.32 7.31 1diqA1 LYS 346 H -0.02 0.49 -0.11 -0.55 8.42 8.22 1diqA1 LYS 346 HA 0.01 0.02 0.45 -0.75 4.32 4.04 1diqA1 LYS 346 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 1diqA1 LYS 346 HB3 -0.05 0.07 0.18 -0.04 1.79 1.95 1diqA1 LYS 346 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 1diqA1 LYS 346 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1diqA1 LYS 346 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1diqA1 LYS 346 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1diqA1 LYS 346 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1diqA1 LYS 346 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.91 1diqA1 LYS 347 H -0.04 0.61 -0.08 -0.55 8.42 8.35 1diqA1 LYS 347 HA -0.02 -0.02 0.30 -0.75 4.32 3.82 1diqA1 LYS 347 HB2 -0.06 0.29 0.19 -0.04 1.87 2.25 1diqA1 LYS 347 HB3 -0.04 -0.00 -0.03 -0.04 1.79 1.67 1diqA1 LYS 347 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 1diqA1 LYS 347 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1diqA1 LYS 347 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1diqA1 LYS 347 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1diqA1 LYS 347 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.90 1diqA1 LYS 347 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 1diqA1 LEU 348 H 0.02 0.22 -0.59 -0.55 8.37 7.47 1diqA1 LEU 348 HA 0.03 0.02 0.51 -0.75 4.35 4.16 1diqA1 LEU 348 HB2 0.12 0.16 0.17 -0.04 1.64 2.05 1diqA1 LEU 348 HB3 0.17 -0.11 -0.06 -0.04 1.64 1.60 1diqA1 LEU 348 HG 0.02 0.06 -0.01 -0.04 1.64 1.66 1diqA1 LEU 348 HD13 0.32 -0.02 -0.12 -0.04 0.93 1.07 1diqA1 LEU 348 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.86 1diqA1 GLY 349 H 0.05 0.39 -0.08 -0.55 8.43 8.25 1diqA1 GLY 349 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1diqA1 GLY 349 HA3 0.03 0.02 0.45 -0.51 4.01 4.01 1diqA1 LYS 350 H 0.10 0.36 0.03 -0.55 8.42 8.35 1diqA1 LYS 350 HA 0.06 0.04 0.60 -0.75 4.32 4.27 1diqA1 LYS 350 HB2 0.24 0.04 -0.17 -0.04 1.87 1.94 1diqA1 LYS 350 HB3 0.38 -0.10 -0.09 -0.04 1.79 1.94 1diqA1 LYS 350 HG2 0.14 -0.11 0.10 -0.04 1.46 1.54 1diqA1 LYS 350 HG3 0.10 0.25 -0.19 -0.04 1.46 1.58 1diqA1 LYS 350 HD2 0.14 0.06 -0.09 -0.04 1.69 1.76 1diqA1 LYS 350 HD3 0.21 -0.15 -0.02 -0.04 1.68 1.67 1diqA1 LYS 350 HE2 0.09 -0.04 -0.00 -0.04 2.99 2.99 1diqA1 LYS 350 HE3 0.07 0.13 -0.03 -0.04 2.99 3.12 1diqA1 GLY 351 H -0.06 -0.02 0.11 -0.55 8.43 7.92 1diqA1 GLY 351 HA2 -0.46 0.12 0.55 -0.51 4.01 3.71 1diqA1 GLY 351 HA3 -1.06 0.07 0.27 -0.51 4.01 2.78 1diqA1 ARG 352 H -0.27 0.46 0.29 -0.55 8.46 8.39 1diqA1 ARG 352 HA -0.12 0.12 0.67 -0.75 4.34 4.26 1diqA1 ARG 352 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.82 1diqA1 ARG 352 HB3 -0.10 -0.03 0.13 -0.04 1.80 1.77 1diqA1 ARG 352 HG2 -0.05 0.02 -0.30 -0.04 1.67 1.30 1diqA1 ARG 352 HG3 -0.05 0.00 0.02 -0.04 1.67 1.61 1diqA1 ARG 352 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1diqA1 ARG 352 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1diqA1 ILE 353 H -0.07 0.17 0.17 -0.55 8.25 7.98 1diqA1 ILE 353 HA -0.05 0.25 0.96 -0.75 4.18 4.59 1diqA1 ILE 353 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1diqA1 ILE 353 HG12 -0.20 0.04 -0.05 -0.04 1.49 1.24 1diqA1 ILE 353 HG13 -0.14 0.04 -0.10 -0.04 1.21 0.97 1diqA1 ILE 353 HG23 0.21 -0.00 -0.13 -0.04 0.93 0.97 1diqA1 ILE 353 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 1diqA1 VAL 354 H 0.08 0.59 0.24 -0.55 8.24 8.60 1diqA1 VAL 354 HA 0.00 0.10 0.89 -0.75 4.13 4.36 1diqA1 VAL 354 HB -0.04 0.06 -0.03 -0.04 2.12 2.08 1diqA1 VAL 354 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1diqA1 VAL 354 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.56 1diqA1 THR 355 H -0.05 0.09 0.12 -0.55 8.28 7.89 1diqA1 THR 355 HA 0.08 0.33 0.92 -0.75 4.39 4.97 1diqA1 THR 355 HB -0.17 -0.06 0.21 -0.04 4.32 4.27 1diqA1 THR 355 HG23 -0.05 0.05 -0.08 -0.04 1.22 1.10 1diqA1 GLN 356 H -0.08 0.31 0.20 -0.55 8.47 8.35 1diqA1 GLN 356 HA -0.30 0.06 0.42 -0.75 4.36 3.79 1diqA1 GLN 356 HB2 0.05 0.16 0.19 -0.04 2.15 2.52 1diqA1 GLN 356 HB3 -0.07 -0.02 0.11 -0.04 2.02 2.00 1diqA1 GLN 356 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1diqA1 GLN 356 HG3 0.16 0.02 0.10 -0.04 2.39 2.63 1diqA1 GLN 356 HE21 -0.06 0.12 0.10 -0.04 6.97 7.08 1diqA1 GLN 356 HE22 -0.08 -0.09 0.06 -0.04 7.69 7.54 1diqA1 GLU 357 H -0.14 0.03 -0.21 -0.55 8.60 7.74 1diqA1 GLU 357 HA -0.08 0.16 0.51 -0.75 4.29 4.13 1diqA1 GLU 357 HB2 -0.07 0.05 -0.01 -0.04 2.09 2.01 1diqA1 GLU 357 HB3 -0.06 0.06 0.07 -0.04 1.99 2.01 1diqA1 GLU 357 HG2 -0.12 -0.16 0.09 -0.04 2.34 2.10 1diqA1 GLU 357 HG3 -0.09 0.05 0.03 -0.04 2.34 2.30 1diqA1 GLU 358 H -0.14 0.02 -0.15 -0.55 8.60 7.78 1diqA1 GLU 358 HA -0.08 0.22 0.61 -0.75 4.29 4.28 1diqA1 GLU 358 HB2 -0.07 0.07 0.17 -0.04 2.09 2.21 1diqA1 GLU 358 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.92 1diqA1 GLU 358 HG2 -0.10 -0.17 0.10 -0.04 2.34 2.12 1diqA1 GLU 358 HG3 -0.10 0.07 -0.00 -0.04 2.34 2.27 1diqA1 ALA 359 H -0.28 0.01 -0.48 -0.55 8.40 7.10 1diqA1 ALA 359 HA -0.16 0.19 0.79 -0.75 4.34 4.40 1diqA1 ALA 359 HB3 -0.68 -0.01 -0.13 -0.04 1.41 0.55 1diqA1 GLY 360 H -0.33 0.10 0.00 -0.55 8.43 7.65 1diqA1 GLY 360 HA2 -0.02 0.07 0.44 -0.51 4.01 3.99 1diqA1 GLY 360 HA3 -0.04 0.03 0.32 -0.51 4.01 3.81 1diqA1 ASP 361 H 0.00 0.14 0.19 -0.55 8.40 8.18 1diqA1 ASP 361 HA 0.06 0.15 0.75 -0.75 4.63 4.84 1diqA1 ASP 361 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1diqA1 ASP 361 HB3 0.03 0.01 0.06 -0.04 2.70 2.75 1diqA1 THR 362 H 0.03 0.55 -0.07 -0.55 8.28 8.25 1diqA1 THR 362 HA 0.05 0.11 0.63 -0.75 4.39 4.43 1diqA1 THR 362 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1diqA1 THR 362 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 1diqA1 GLN 363 H 0.06 0.21 0.17 -0.55 8.47 8.36 1diqA1 GLN 363 HA 0.14 -0.09 0.67 -0.75 4.36 4.32 1diqA1 GLN 363 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 1diqA1 GLN 363 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1diqA1 GLN 363 HG2 0.02 0.05 -0.06 -0.04 2.40 2.37 1diqA1 GLN 363 HG3 -0.08 0.06 0.00 -0.04 2.39 2.34 1diqA1 GLN 363 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.87 1diqA1 GLN 363 HE22 0.02 0.06 -0.05 -0.04 7.69 7.69 1diqA1 PRO 364 HA 0.23 0.01 0.25 -0.51 4.44 4.42 1diqA1 PRO 364 HB2 0.24 -0.02 -0.01 -0.04 2.28 2.44 1diqA1 PRO 364 HB3 0.22 0.12 -0.14 -0.04 2.02 2.17 1diqA1 PRO 364 HG2 0.31 -0.00 -0.03 -0.04 2.03 2.27 1diqA1 PRO 364 HG3 0.21 0.11 -0.01 -0.04 2.03 2.29 1diqA1 PRO 364 HD2 0.19 0.12 0.36 -0.04 3.68 4.31 1diqA1 PRO 364 HD3 0.13 0.16 -0.09 -0.04 3.65 3.81 1diqA1 PHE 365 H 0.34 0.26 -0.23 -0.55 8.34 8.15 1diqA1 PHE 365 HA 0.26 0.01 0.16 -0.75 4.62 4.30 1diqA1 PHE 365 HB2 0.16 0.00 -0.10 -0.04 3.15 3.17 1diqA1 PHE 365 HB3 0.09 0.19 -0.15 -0.04 3.06 3.16 1diqA1 PHE 365 HD2 0.08 0.07 -0.30 -0.04 7.28 7.09 1diqA1 PHE 365 HE2 0.02 0.04 -0.15 -0.04 7.38 7.24 1diqA1 PHE 365 HZ 0.00 0.14 -0.41 -0.04 7.32 7.01 1diqA1 LYS 366 H 0.25 0.45 -0.12 -0.55 8.42 8.45 1diqA1 LYS 366 HA 0.22 0.12 0.36 -0.75 4.32 4.26 1diqA1 LYS 366 HB2 0.15 0.22 -0.16 -0.04 1.87 2.04 1diqA1 LYS 366 HB3 0.13 -0.13 -0.09 -0.04 1.79 1.67 1diqA1 LYS 366 HG2 0.11 -0.07 -0.19 -0.04 1.46 1.26 1diqA1 LYS 366 HG3 0.12 0.08 0.01 -0.04 1.46 1.62 1diqA1 LYS 366 HD2 0.08 0.15 -0.05 -0.04 1.69 1.82 1diqA1 LYS 366 HD3 0.08 -0.07 -0.10 -0.04 1.68 1.54 1diqA1 LYS 366 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.92 1diqA1 LYS 366 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 1diqA1 TYR 367 H 0.23 0.17 -0.20 -0.55 8.29 7.94 1diqA1 TYR 367 HA -0.00 0.11 0.38 -0.75 4.56 4.30 1diqA1 TYR 367 HB2 -0.01 -0.07 0.04 -0.04 3.06 2.97 1diqA1 TYR 367 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 1diqA1 TYR 367 HD2 -0.05 0.02 -0.03 -0.04 7.15 7.05 1diqA1 TYR 367 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1diqA1 ARG 368 H -0.51 0.42 -0.18 -0.55 8.46 7.64 1diqA1 ARG 368 HA -0.73 0.03 0.44 -0.75 4.34 3.32 1diqA1 ARG 368 HB2 -0.77 0.10 0.03 -0.04 1.90 1.21 1diqA1 ARG 368 HB3 -0.81 0.01 0.01 -0.04 1.80 0.97 1diqA1 ARG 368 HG2 -1.73 -0.11 -0.04 -0.04 1.67 -0.26 1diqA1 ARG 368 HG3 -1.12 0.09 -0.16 -0.04 1.67 0.43 1diqA1 ARG 368 HD2 -0.84 -0.03 -0.10 -0.04 3.22 2.22 1diqA1 ARG 368 HD3 -1.76 0.02 -0.07 -0.04 3.22 1.36 1diqA1 ALA 369 H -0.24 0.52 -0.19 -0.55 8.40 7.95 1diqA1 ALA 369 HA 0.04 0.02 0.26 -0.75 4.34 3.91 1diqA1 ALA 369 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1diqA1 GLN 370 H 0.00 0.27 -0.38 -0.55 8.47 7.81 1diqA1 GLN 370 HA 0.04 0.05 0.39 -0.75 4.36 4.09 1diqA1 GLN 370 HB2 0.07 0.02 0.16 -0.04 2.15 2.37 1diqA1 GLN 370 HB3 0.07 0.19 -0.03 -0.04 2.02 2.20 1diqA1 GLN 370 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.36 1diqA1 GLN 370 HG3 0.09 0.13 0.01 -0.04 2.39 2.58 1diqA1 GLN 370 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.86 1diqA1 GLN 370 HE22 0.06 0.00 -0.07 -0.04 7.69 7.65 1diqA1 LEU 371 H -0.03 0.53 -0.11 -0.55 8.37 8.21 1diqA1 LEU 371 HA 0.23 0.01 0.34 -0.75 4.35 4.18 1diqA1 LEU 371 HB2 -0.16 0.15 0.22 -0.04 1.64 1.81 1diqA1 LEU 371 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.52 1diqA1 LEU 371 HG 0.32 -0.00 -0.04 -0.04 1.64 1.88 1diqA1 LEU 371 HD13 0.29 0.01 -0.00 -0.04 0.93 1.19 1diqA1 LEU 371 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.62 1diqA1 MET 372 H -0.01 0.48 -0.34 -0.55 8.47 8.06 1diqA1 MET 372 HA 0.09 0.02 0.19 -0.75 4.52 4.06 1diqA1 MET 372 HB2 0.25 0.06 -0.03 -0.04 2.15 2.39 1diqA1 MET 372 HB3 0.31 -0.05 -0.00 -0.04 2.03 2.25 1diqA1 MET 372 HG2 0.12 0.14 -0.07 -0.04 2.63 2.78 1diqA1 MET 372 HG3 -0.04 0.12 -0.03 -0.04 2.56 2.56 1diqA1 MET 372 HE3 -0.13 -0.04 -0.25 -0.04 2.10 1.65 1diqA1 SER 373 H -0.16 0.29 -0.63 -0.55 8.46 7.42 1diqA1 SER 373 HA -0.38 0.18 0.87 -0.75 4.49 4.40 1diqA1 SER 373 HB2 -0.52 -0.04 0.15 -0.04 3.95 3.50 1diqA1 SER 373 HB3 -2.01 -0.02 -0.06 -0.04 3.93 1.80 1diqA1 GLY 374 H -0.23 0.21 -0.17 -0.55 8.43 7.69 1diqA1 GLY 374 HA2 -0.78 -0.06 0.17 -0.51 4.01 2.84 1diqA1 GLY 374 HA3 -0.22 -0.00 0.37 -0.51 4.01 3.64 1diqA1 VAL 375 H 0.04 0.65 -0.08 -0.55 8.24 8.30 1diqA1 VAL 375 HA -0.35 0.16 0.74 -0.75 4.13 3.92 1diqA1 VAL 375 HB 0.02 -0.09 0.08 -0.04 2.12 2.10 1diqA1 VAL 375 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.83 1diqA1 VAL 375 HG23 0.09 0.03 -0.15 -0.04 0.95 0.87 1diqA1 PRO 376 HA -0.31 0.05 0.46 -0.51 4.44 4.13 1diqA1 PRO 376 HB2 -0.21 0.02 -0.03 -0.04 2.28 2.02 1diqA1 PRO 376 HB3 -0.35 -0.20 0.00 -0.04 2.02 1.43 1diqA1 PRO 376 HG2 -0.29 0.02 -0.01 -0.04 2.03 1.71 1diqA1 PRO 376 HG3 -0.35 0.05 -0.14 -0.04 2.03 1.54 1diqA1 PRO 376 HD2 -0.91 0.08 0.16 -0.04 3.68 2.98 1diqA1 PRO 376 HD3 -0.98 0.36 0.22 -0.04 3.65 3.20 1diqA1 ASN 377 H -0.11 0.35 0.21 -0.55 8.53 8.43 1diqA1 ASN 377 HA -0.03 0.08 0.43 -0.75 4.76 4.49 1diqA1 ASN 377 HB2 0.03 -0.10 0.12 -0.04 2.88 2.90 1diqA1 ASN 377 HB3 0.03 0.26 -0.07 -0.04 2.79 2.97 1diqA1 ASN 377 HD21 0.20 0.15 0.03 -0.04 7.03 7.37 1diqA1 ASN 377 HD22 0.09 0.18 -0.22 -0.04 7.74 7.75 1diqA1 LEU 378 H -0.02 0.22 0.11 -0.55 8.37 8.13 1diqA1 LEU 378 HA 0.13 0.29 0.82 -0.75 4.35 4.84 1diqA1 LEU 378 HB2 -0.10 0.02 0.07 -0.04 1.64 1.59 1diqA1 LEU 378 HB3 -0.21 0.01 0.17 -0.04 1.64 1.57 1diqA1 LEU 378 HG -0.12 -0.00 0.05 -0.04 1.64 1.53 1diqA1 LEU 378 HD13 -0.04 0.07 -0.26 -0.04 0.93 0.66 1diqA1 LEU 378 HD23 -0.35 0.01 -0.00 -0.04 0.89 0.51 1diqA1 GLN 379 H -0.02 0.14 -0.22 -0.55 8.47 7.82 1diqA1 GLN 379 HA 0.03 0.11 0.29 -0.75 4.36 4.04 1diqA1 GLN 379 HB2 -0.10 0.01 0.08 -0.04 2.15 2.10 1diqA1 GLN 379 HB3 -0.46 -0.01 0.05 -0.04 2.02 1.56 1diqA1 GLN 379 HG2 -0.45 -0.08 -0.01 -0.04 2.40 1.82 1diqA1 GLN 379 HG3 -0.63 0.10 -0.17 -0.04 2.39 1.65 1diqA1 GLN 379 HE21 -0.84 -0.02 -0.01 -0.04 6.97 6.06 1diqA1 GLN 379 HE22 -0.48 0.54 0.18 -0.04 7.69 7.88 1diqA1 GLU 380 H -0.18 0.14 -0.26 -0.55 8.60 7.75 1diqA1 GLU 380 HA -0.29 0.12 0.37 -0.75 4.29 3.73 1diqA1 GLU 380 HB2 0.09 0.03 0.03 -0.04 2.09 2.19 1diqA1 GLU 380 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.87 1diqA1 GLU 380 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.21 1diqA1 GLU 380 HG3 0.14 0.02 0.03 -0.04 2.34 2.50 1diqA1 PHE 381 H 0.16 0.50 -0.48 -0.55 8.34 7.97 1diqA1 PHE 381 HA -0.58 0.03 0.38 -0.75 4.62 3.70 1diqA1 PHE 381 HB2 -0.17 0.30 0.11 -0.04 3.15 3.35 1diqA1 PHE 381 HB3 -0.24 -0.04 0.08 -0.04 3.06 2.82 1diqA1 PHE 381 HD2 -0.10 0.00 -0.03 -0.04 7.28 7.11 1diqA1 PHE 381 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.22 1diqA1 PHE 381 HZ 0.52 0.01 -0.01 -0.04 7.32 7.80 1diqA1 GLY 382 H -0.09 0.38 -0.52 -0.55 8.43 7.65 1diqA1 GLY 382 HA2 -0.21 0.01 0.34 -0.51 4.01 3.65 1diqA1 GLY 382 HA3 -0.02 0.26 0.31 -0.51 4.01 4.04 1diqA1 LEU 383 H -0.32 0.40 -0.44 -0.55 8.37 7.47 1diqA1 LEU 383 HA -0.15 0.03 0.37 -0.75 4.35 3.85 1diqA1 LEU 383 HB2 -0.51 0.05 0.02 -0.04 1.64 1.16 1diqA1 LEU 383 HB3 -0.33 -0.03 -0.01 -0.04 1.64 1.23 1diqA1 LEU 383 HG -0.55 0.12 0.02 -0.04 1.64 1.19 1diqA1 LEU 383 HD13 -1.03 -0.01 -0.05 -0.04 0.93 -0.21 1diqA1 LEU 383 HD23 -0.89 -0.03 0.03 -0.04 0.89 -0.04 1diqA1 TYR 384 H -0.23 0.48 -0.39 -0.55 8.29 7.60 1diqA1 TYR 384 HA -0.13 0.11 0.49 -0.75 4.56 4.28 1diqA1 TYR 384 HB2 -0.06 0.17 0.03 -0.04 3.06 3.16 1diqA1 TYR 384 HB3 -0.12 -0.10 0.08 -0.04 2.98 2.80 1diqA1 TYR 384 HD2 -0.11 0.01 -0.21 -0.04 7.15 6.79 1diqA1 TYR 384 HE2 -0.24 0.00 -0.12 -0.04 6.85 6.46 1diqA1 ASN 385 H 0.03 0.52 -0.49 -0.55 8.53 8.04 1diqA1 ASN 385 HA -0.01 0.06 0.76 -0.75 4.76 4.82 1diqA1 ASN 385 HB2 -0.02 0.25 0.08 -0.04 2.88 3.15 1diqA1 ASN 385 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.73 1diqA1 ASN 385 HD21 -0.14 -0.03 -0.07 -0.04 7.03 6.75 1diqA1 ASN 385 HD22 -0.20 0.06 -0.02 -0.04 7.74 7.54 1diqA1 TRP 386 H 0.20 0.26 -0.21 -0.55 7.97 7.67 1diqA1 TRP 386 HA -0.01 0.11 0.43 -0.75 4.62 4.38 1diqA1 TRP 386 HB2 -0.06 0.04 0.17 -0.04 3.23 3.34 1diqA1 TRP 386 HB3 -0.06 0.10 0.16 -0.04 3.23 3.39 1diqA1 TRP 386 HD1 -0.02 0.01 -0.09 -0.04 7.22 7.08 1diqA1 TRP 386 HE1 0.03 -0.04 -0.06 -0.04 10.20 10.09 1diqA1 TRP 386 HE3 0.01 0.37 -0.10 -0.04 7.59 7.83 1diqA1 TRP 386 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.34 1diqA1 TRP 386 HZ3 0.03 0.05 -0.40 -0.04 7.13 6.76 1diqA1 TRP 386 HH2 -0.03 0.01 -0.12 -0.04 7.19 7.01 1diqA1 ARG 387 H 0.02 -0.02 -0.19 -0.55 8.46 7.71 1diqA1 ARG 387 HA -0.28 0.13 0.82 -0.75 4.34 4.26 1diqA1 ARG 387 HB2 -0.00 0.00 -0.09 -0.04 1.90 1.77 1diqA1 ARG 387 HB3 -0.07 -0.01 -0.09 -0.04 1.80 1.59 1diqA1 ARG 387 HG2 -0.21 0.04 0.01 -0.04 1.67 1.46 1diqA1 ARG 387 HG3 -0.26 -0.05 -0.29 -0.04 1.67 1.03 1diqA1 ARG 387 HD2 0.16 0.03 -0.16 -0.04 3.22 3.21 1diqA1 ARG 387 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 1diqA1 GLY 388 H -0.04 -0.09 -0.20 -0.55 8.43 7.56 1diqA1 GLY 388 HA2 -0.06 0.31 0.46 -0.51 4.01 4.21 1diqA1 GLY 388 HA3 -0.08 0.07 0.49 -0.51 4.01 3.98 1diqA1 GLY 389 H -0.09 0.18 0.17 -0.55 8.43 8.15 1diqA1 GLY 389 HA2 -0.10 0.03 0.43 -0.51 4.01 3.86 1diqA1 GLY 389 HA3 -0.14 0.02 0.70 -0.51 4.01 4.08 1diqA1 GLY 390 H -0.18 0.16 -0.45 -0.55 8.43 7.41 1diqA1 GLY 390 HA2 -0.26 0.02 0.26 -0.51 4.01 3.52 1diqA1 GLY 390 HA3 -0.19 0.10 0.46 -0.51 4.01 3.87 1diqA1 GLY 391 H -0.46 0.30 -0.01 -0.55 8.43 7.72 1diqA1 GLY 391 HA2 -0.58 0.24 0.93 -0.51 4.01 4.09 1diqA1 GLY 391 HA3 -1.47 -0.02 0.18 -0.51 4.01 2.19 1diqA1 SER 392 H -0.37 0.51 0.24 -0.55 8.46 8.29 1diqA1 SER 392 HA -0.33 0.27 0.77 -0.75 4.49 4.44 1diqA1 SER 392 HB2 -0.65 0.04 -0.22 -0.04 3.95 3.08 1diqA1 SER 392 HB3 -0.74 -0.09 -0.08 -0.04 3.93 2.98 1diqA1 MET 393 H -0.31 0.57 0.26 -0.55 8.47 8.44 1diqA1 MET 393 HA -0.41 0.11 0.83 -0.75 4.52 4.30 1diqA1 MET 393 HB2 -0.21 0.02 0.07 -0.04 2.15 1.98 1diqA1 MET 393 HB3 -0.55 0.03 -0.04 -0.04 2.03 1.43 1diqA1 MET 393 HG2 -0.31 -0.05 0.03 -0.04 2.63 2.26 1diqA1 MET 393 HG3 -0.13 0.07 -0.23 -0.04 2.56 2.23 1diqA1 MET 393 HE3 -0.23 0.01 -0.13 -0.04 2.10 1.70 1diqA1 TRP 394 H -0.19 0.38 0.22 -0.55 7.97 7.84 1diqA1 TRP 394 HA 0.08 0.26 1.07 -0.75 4.62 5.28 1diqA1 TRP 394 HB2 -0.50 0.02 0.10 -0.04 3.23 2.82 1diqA1 TRP 394 HB3 0.04 0.02 -0.08 -0.04 3.23 3.18 1diqA1 TRP 394 HD1 -1.34 0.09 -0.26 -0.04 7.22 5.67 1diqA1 TRP 394 HE1 -0.08 0.45 -0.05 -0.04 10.20 10.48 1diqA1 TRP 394 HE3 0.17 0.11 -0.29 -0.04 7.59 7.54 1diqA1 TRP 394 HZ2 0.08 -0.03 -0.16 -0.04 7.44 7.29 1diqA1 TRP 394 HZ3 0.17 -0.02 -0.19 -0.04 7.13 7.05 1diqA1 TRP 394 HH2 -0.15 -0.02 -0.13 -0.04 7.19 6.84 1diqA1 PHE 395 H 0.42 0.72 0.36 -0.55 8.34 9.29 1diqA1 PHE 395 HA 0.09 0.10 0.86 -0.75 4.62 4.92 1diqA1 PHE 395 HB2 -0.12 -0.02 0.06 -0.04 3.15 3.04 1diqA1 PHE 395 HB3 -0.08 -0.03 0.22 -0.04 3.06 3.13 1diqA1 PHE 395 HD2 -0.63 -0.02 0.01 -0.04 7.28 6.60 1diqA1 PHE 395 HE2 -1.17 -0.01 -0.12 -0.04 7.38 6.05 1diqA1 PHE 395 HZ -0.74 0.09 -0.15 -0.04 7.32 6.48 1diqA1 ALA 396 H -0.17 0.19 0.02 -0.55 8.40 7.89 1diqA1 ALA 396 HA -0.16 0.51 1.21 -0.75 4.34 5.15 1diqA1 ALA 396 HB3 0.32 -0.02 -0.02 -0.04 1.41 1.65 1diqA1 PRO 397 HA -0.16 0.19 0.56 -0.51 4.44 4.52 1diqA1 PRO 397 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 1diqA1 PRO 397 HB3 -0.44 -0.01 -0.07 -0.04 2.02 1.46 1diqA1 PRO 397 HG2 -0.11 -0.04 -0.01 -0.04 2.03 1.83 1diqA1 PRO 397 HG3 -0.52 -0.01 -0.03 -0.04 2.03 1.43 1diqA1 PRO 397 HD2 -0.55 0.39 0.12 -0.04 3.68 3.59 1diqA1 PRO 397 HD3 -1.77 -0.01 -0.14 -0.04 3.65 1.69 1diqA1 VAL 398 H 0.02 0.40 0.32 -0.55 8.24 8.43 1diqA1 VAL 398 HA -0.08 0.22 0.97 -0.75 4.13 4.48 1diqA1 VAL 398 HB 0.04 0.06 0.20 -0.04 2.12 2.39 1diqA1 VAL 398 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1diqA1 VAL 398 HG23 -0.12 0.01 -0.00 -0.04 0.95 0.79 1diqA1 SER 399 H -0.02 0.47 0.32 -0.55 8.46 8.68 1diqA1 SER 399 HA 0.00 0.20 0.66 -0.75 4.49 4.59 1diqA1 SER 399 HB2 -0.07 -0.07 0.11 -0.04 3.95 3.87 1diqA1 SER 399 HB3 -0.06 0.04 -0.19 -0.04 3.93 3.68 1diqA1 GLU 400 H 0.01 0.11 0.17 -0.55 8.60 8.35 1diqA1 GLU 400 HA -0.01 0.25 0.61 -0.75 4.29 4.39 1diqA1 GLU 400 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 1diqA1 GLU 400 HB3 -0.02 -0.14 0.09 -0.04 1.99 1.89 1diqA1 GLU 400 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.27 1diqA1 GLU 400 HG3 0.00 0.08 0.08 -0.04 2.34 2.47 1diqA1 ALA 401 H -0.04 0.65 0.05 -0.55 8.40 8.52 1diqA1 ALA 401 HA -0.11 0.04 0.38 -0.75 4.34 3.90 1diqA1 ALA 401 HB3 -0.06 0.03 -0.13 -0.04 1.41 1.21 1diqA1 ARG 402 H -0.10 0.67 -0.54 -0.55 8.46 7.94 1diqA1 ARG 402 HA -0.09 0.17 0.70 -0.75 4.34 4.37 1diqA1 ARG 402 HB2 -0.05 0.09 -0.15 -0.04 1.90 1.75 1diqA1 ARG 402 HB3 -0.05 -0.08 0.05 -0.04 1.80 1.67 1diqA1 ARG 402 HG2 -0.06 -0.18 -0.01 -0.04 1.67 1.37 1diqA1 ARG 402 HG3 -0.05 0.12 0.04 -0.04 1.67 1.74 1diqA1 ARG 402 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 1diqA1 ARG 402 HD3 -0.03 0.03 -0.00 -0.04 3.22 3.18 1diqA1 GLY 403 H -0.13 0.27 0.07 -0.55 8.43 8.09 1diqA1 GLY 403 HA2 -0.27 0.07 0.33 -0.51 4.01 3.63 1diqA1 GLY 403 HA3 -0.17 0.26 0.43 -0.51 4.01 4.01 1diqA1 SER 404 H -0.09 0.17 -0.12 -0.55 8.46 7.88 1diqA1 SER 404 HA -0.07 0.07 0.49 -0.75 4.49 4.23 1diqA1 SER 404 HB2 -0.03 0.06 0.07 -0.04 3.95 4.00 1diqA1 SER 404 HB3 -0.05 0.03 0.09 -0.04 3.93 3.96 1diqA1 GLU 405 H -0.08 0.23 -0.24 -0.55 8.60 7.97 1diqA1 GLU 405 HA 0.01 0.10 0.42 -0.75 4.29 4.06 1diqA1 GLU 405 HB2 -0.06 0.25 0.19 -0.04 2.09 2.43 1diqA1 GLU 405 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 1diqA1 GLU 405 HG2 -0.00 -0.10 0.02 -0.04 2.34 2.23 1diqA1 GLU 405 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1diqA1 CYS 406 H -0.19 0.28 -0.16 -0.55 8.50 7.88 1diqA1 CYS 406 HA -0.14 0.09 0.35 -0.75 4.58 4.12 1diqA1 CYS 406 HB2 -0.50 0.06 0.05 -0.04 2.97 2.54 1diqA1 CYS 406 HB3 -1.10 -0.02 -0.05 -0.04 2.97 1.76 1diqA1 LYS 407 H -0.15 0.41 -0.22 -0.55 8.42 7.90 1diqA1 LYS 407 HA -0.01 0.00 0.31 -0.75 4.32 3.87 1diqA1 LYS 407 HB2 -0.10 0.00 0.12 -0.04 1.87 1.85 1diqA1 LYS 407 HB3 -0.05 0.16 0.13 -0.04 1.79 1.99 1diqA1 LYS 407 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.38 1diqA1 LYS 407 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1diqA1 LYS 407 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 1diqA1 LYS 407 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.64 1diqA1 LYS 407 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1diqA1 LYS 407 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 1diqA1 LYS 408 H -0.02 0.41 -0.23 -0.55 8.42 8.02 1diqA1 LYS 408 HA 0.01 0.01 0.43 -0.75 4.32 4.02 1diqA1 LYS 408 HB2 0.02 0.05 0.14 -0.04 1.87 2.03 1diqA1 LYS 408 HB3 0.04 0.11 0.18 -0.04 1.79 2.07 1diqA1 LYS 408 HG2 0.05 0.01 -0.17 -0.04 1.46 1.31 1diqA1 LYS 408 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 1diqA1 LYS 408 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1diqA1 LYS 408 HD3 0.16 0.02 0.01 -0.04 1.68 1.83 1diqA1 LYS 408 HE2 0.09 0.04 -0.01 -0.04 2.99 3.07 1diqA1 LYS 408 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1diqA1 GLN 409 H 0.04 0.53 -0.14 -0.55 8.47 8.36 1diqA1 GLN 409 HA 0.02 0.05 0.38 -0.75 4.36 4.06 1diqA1 GLN 409 HB2 0.17 0.08 0.14 -0.04 2.15 2.50 1diqA1 GLN 409 HB3 0.61 -0.03 -0.03 -0.04 2.02 2.53 1diqA1 GLN 409 HG2 -0.31 -0.02 0.01 -0.04 2.40 2.04 1diqA1 GLN 409 HG3 -0.28 0.11 0.06 -0.04 2.39 2.24 1diqA1 GLN 409 HE21 -0.38 0.29 -0.15 -0.04 6.97 6.68 1diqA1 GLN 409 HE22 -2.10 -0.01 0.00 -0.04 7.69 5.55 1diqA1 ALA 410 H 0.20 0.49 -0.22 -0.55 8.40 8.32 1diqA1 ALA 410 HA 0.37 0.01 0.33 -0.75 4.34 4.29 1diqA1 ALA 410 HB3 0.24 0.03 0.09 -0.04 1.41 1.73 1diqA1 ALA 411 H 0.04 0.53 -0.12 -0.55 8.40 8.31 1diqA1 ALA 411 HA -0.08 -0.04 0.35 -0.75 4.34 3.82 1diqA1 ALA 411 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1diqA1 MET 412 H 0.03 0.48 -0.20 -0.55 8.47 8.23 1diqA1 MET 412 HA -0.01 0.01 0.37 -0.75 4.52 4.13 1diqA1 MET 412 HB2 -0.15 0.11 0.15 -0.04 2.15 2.21 1diqA1 MET 412 HB3 -0.23 -0.02 -0.06 -0.04 2.03 1.67 1diqA1 MET 412 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.45 1diqA1 MET 412 HG3 -0.07 0.10 0.06 -0.04 2.56 2.61 1diqA1 MET 412 HE3 -0.51 0.01 -0.12 -0.04 2.10 1.44 1diqA1 ALA 413 H 0.27 0.53 -0.17 -0.55 8.40 8.49 1diqA1 ALA 413 HA 0.30 0.04 0.41 -0.75 4.34 4.34 1diqA1 ALA 413 HB3 0.41 0.03 0.08 -0.04 1.41 1.89 1diqA1 LYS 414 H -0.10 0.62 -0.02 -0.55 8.42 8.37 1diqA1 LYS 414 HA -0.11 -0.04 0.26 -0.75 4.32 3.68 1diqA1 LYS 414 HB2 -0.52 0.06 0.13 -0.04 1.87 1.50 1diqA1 LYS 414 HB3 -0.25 0.11 0.15 -0.04 1.79 1.76 1diqA1 LYS 414 HG2 -0.57 0.01 -0.10 -0.04 1.46 0.75 1diqA1 LYS 414 HG3 -0.47 -0.07 0.07 -0.04 1.46 0.95 1diqA1 LYS 414 HD2 -0.23 -0.03 0.02 -0.04 1.69 1.42 1diqA1 LYS 414 HD3 -0.19 0.02 -0.01 -0.04 1.68 1.46 1diqA1 LYS 414 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1diqA1 LYS 414 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1diqA1 ARG 415 H -0.08 0.45 -0.35 -0.55 8.46 7.93 1diqA1 ARG 415 HA -0.11 -0.02 0.36 -0.75 4.34 3.82 1diqA1 ARG 415 HB2 -0.05 0.06 0.13 -0.04 1.90 1.99 1diqA1 ARG 415 HB3 -0.01 0.16 0.15 -0.04 1.80 2.07 1diqA1 ARG 415 HG2 0.00 -0.01 -0.17 -0.04 1.67 1.45 1diqA1 ARG 415 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1diqA1 ARG 415 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1diqA1 ARG 415 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1diqA1 VAL 416 H 0.04 0.47 -0.03 -0.55 8.24 8.17 1diqA1 VAL 416 HA 0.10 0.01 0.40 -0.75 4.13 3.89 1diqA1 VAL 416 HB 0.06 0.10 0.12 -0.04 2.12 2.36 1diqA1 VAL 416 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.90 1diqA1 VAL 416 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1diqA1 LEU 417 H 0.07 0.52 -0.25 -0.55 8.37 8.17 1diqA1 LEU 417 HA 0.16 0.03 0.36 -0.75 4.35 4.14 1diqA1 LEU 417 HB2 0.13 0.06 -0.08 -0.04 1.64 1.71 1diqA1 LEU 417 HB3 0.21 0.00 -0.39 -0.04 1.64 1.42 1diqA1 LEU 417 HG 0.05 -0.01 -0.10 -0.04 1.64 1.55 1diqA1 LEU 417 HD13 0.20 0.02 -0.24 -0.04 0.93 0.87 1diqA1 LEU 417 HD23 0.08 0.00 -0.07 -0.04 0.89 0.86 1diqA1 HIS 418 H 0.11 0.54 -0.08 -0.55 8.41 8.43 1diqA1 HIS 418 HA 0.04 0.07 0.42 -0.75 4.63 4.40 1diqA1 HIS 418 HB2 -0.11 0.15 0.21 -0.04 3.26 3.46 1diqA1 HIS 418 HB3 -0.29 -0.08 0.07 -0.04 3.20 2.86 1diqA1 HIS 418 HD2 0.00 0.17 0.00 -0.04 6.97 7.11 1diqA1 HIS 418 HE1 -0.11 -0.08 0.00 -0.04 7.75 7.51 1diqA1 LYS 419 H 0.11 0.41 -0.31 -0.55 8.42 8.07 1diqA1 LYS 419 HA -0.03 -0.01 0.34 -0.75 4.32 3.86 1diqA1 LYS 419 HB2 -0.03 0.00 0.12 -0.04 1.87 1.91 1diqA1 LYS 419 HB3 0.00 0.26 0.14 -0.04 1.79 2.15 1diqA1 LYS 419 HG2 -0.87 0.01 -0.18 -0.04 1.46 0.38 1diqA1 LYS 419 HG3 -0.26 -0.06 0.06 -0.04 1.46 1.16 1diqA1 LYS 419 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 1diqA1 LYS 419 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 1diqA1 LYS 419 HE2 -0.39 0.01 -0.04 -0.04 2.99 2.54 1diqA1 LYS 419 HE3 -0.21 -0.03 -0.01 -0.04 2.99 2.70 1diqA1 TYR 420 H 0.24 0.37 -0.41 -0.55 8.29 7.94 1diqA1 TYR 420 HA 0.04 0.13 0.75 -0.75 4.56 4.72 1diqA1 TYR 420 HB2 0.03 0.07 0.08 -0.04 3.06 3.20 1diqA1 TYR 420 HB3 0.02 -0.07 0.09 -0.04 2.98 2.97 1diqA1 TYR 420 HD2 0.01 0.20 0.07 -0.04 7.15 7.40 1diqA1 TYR 420 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 1diqA1 GLY 421 H 0.16 0.54 -0.38 -0.55 8.43 8.20 1diqA1 GLY 421 HA2 0.17 -0.08 0.40 -0.51 4.01 3.99 1diqA1 GLY 421 HA3 0.11 -0.03 0.45 -0.51 4.01 4.03 1diqA1 LEU 422 H 0.21 0.56 -0.14 -0.55 8.37 8.45 1diqA1 LEU 422 HA 0.18 0.18 0.79 -0.75 4.35 4.75 1diqA1 LEU 422 HB2 0.16 0.05 -0.01 -0.04 1.64 1.81 1diqA1 LEU 422 HB3 0.16 -0.02 0.08 -0.04 1.64 1.81 1diqA1 LEU 422 HG 0.12 0.02 -0.03 -0.04 1.64 1.71 1diqA1 LEU 422 HD13 0.14 0.01 -0.09 -0.04 0.93 0.95 1diqA1 LEU 422 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 1diqA1 ASP 423 H 0.22 0.19 0.13 -0.55 8.40 8.39 1diqA1 ASP 423 HA 0.33 0.20 0.86 -0.75 4.63 5.26 1diqA1 ASP 423 HB2 0.28 0.05 0.04 -0.04 2.71 3.03 1diqA1 ASP 423 HB3 0.17 -0.02 -0.10 -0.04 2.70 2.71 1diqA1 TYR 424 H 0.32 0.18 0.06 -0.55 8.29 8.30 1diqA1 TYR 424 HA 0.10 0.21 0.72 -0.75 4.56 4.83 1diqA1 TYR 424 HB2 0.02 0.04 0.04 -0.04 3.06 3.13 1diqA1 TYR 424 HB3 0.06 -0.04 0.22 -0.04 2.98 3.18 1diqA1 TYR 424 HD2 0.05 -0.02 -0.03 -0.04 7.15 7.12 1diqA1 TYR 424 HE2 0.21 0.02 -0.04 -0.04 6.85 7.00 1diqA1 VAL 425 H -0.06 0.47 -0.11 -0.55 8.24 7.99 1diqA1 VAL 425 HA -0.11 -0.06 0.71 -0.75 4.13 3.92 1diqA1 VAL 425 HB -0.32 -0.04 -0.10 -0.04 2.12 1.62 1diqA1 VAL 425 HG13 -0.07 0.06 -0.04 -0.04 0.97 0.89 1diqA1 VAL 425 HG23 -0.18 -0.01 -0.02 -0.04 0.95 0.70 1diqA1 ALA 426 H -0.12 0.11 0.10 -0.55 8.40 7.95 1diqA1 ALA 426 HA 0.30 0.28 0.75 -0.75 4.34 4.91 1diqA1 ALA 426 HB3 -0.46 0.01 -0.06 -0.04 1.41 0.86 1diqA1 GLU 427 H -0.27 0.72 0.34 -0.55 8.60 8.84 1diqA1 GLU 427 HA -0.09 0.18 0.75 -0.75 4.29 4.38 1diqA1 GLU 427 HB2 -0.48 0.02 -0.08 -0.04 2.09 1.51 1diqA1 GLU 427 HB3 -1.21 -0.06 -0.09 -0.04 1.99 0.59 1diqA1 GLU 427 HG2 -1.87 0.00 -0.07 -0.04 2.34 0.37 1diqA1 GLU 427 HG3 -0.58 0.03 -0.25 -0.04 2.34 1.50 1diqA1 PHE 428 H 0.10 0.44 0.26 -0.55 8.34 8.59 1diqA1 PHE 428 HA -0.02 0.23 0.93 -0.75 4.62 5.00 1diqA1 PHE 428 HB2 -0.13 -0.05 0.16 -0.04 3.15 3.08 1diqA1 PHE 428 HB3 -0.12 0.05 -0.08 -0.04 3.06 2.87 1diqA1 PHE 428 HD2 -0.20 0.06 -0.07 -0.04 7.28 7.02 1diqA1 PHE 428 HE2 -0.49 0.00 -0.09 -0.04 7.38 6.76 1diqA1 PHE 428 HZ -0.46 0.11 -0.04 -0.04 7.32 6.88 1diqA1 ILE 429 H 0.05 0.54 0.25 -0.55 8.25 8.55 1diqA1 ILE 429 HA 0.02 0.29 0.93 -0.75 4.18 4.67 1diqA1 ILE 429 HB -0.10 -0.08 0.18 -0.04 1.89 1.85 1diqA1 ILE 429 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 1diqA1 ILE 429 HG13 -0.09 -0.01 -0.15 -0.04 1.21 0.92 1diqA1 ILE 429 HG23 -0.13 0.02 -0.16 -0.04 0.93 0.62 1diqA1 ILE 429 HD13 -0.13 -0.00 -0.07 -0.04 0.88 0.64 1diqA1 VAL 430 H 0.02 0.94 0.23 -0.55 8.24 8.88 1diqA1 VAL 430 HA 0.02 0.23 1.31 -0.75 4.13 4.93 1diqA1 VAL 430 HB -0.03 -0.01 -0.06 -0.04 2.12 1.98 1diqA1 VAL 430 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1diqA1 VAL 430 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 1diqA1 ALA 431 H 0.01 0.58 0.32 -0.55 8.40 8.76 1diqA1 ALA 431 HA 0.00 0.20 0.63 -0.75 4.34 4.41 1diqA1 ALA 431 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 1diqA1 PRO 432 HA -0.00 0.08 0.39 -0.51 4.44 4.40 1diqA1 PRO 432 HB2 0.00 -0.07 0.10 -0.04 2.28 2.28 1diqA1 PRO 432 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 1diqA1 PRO 432 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 1diqA1 PRO 432 HG3 0.01 0.27 -0.08 -0.04 2.03 2.18 1diqA1 PRO 432 HD2 0.01 0.02 0.19 -0.04 3.68 3.85 1diqA1 PRO 432 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 1diqA1 ARG 433 H -0.00 0.03 -0.10 -0.55 8.46 7.83 1diqA1 ARG 433 HA -0.02 0.26 0.99 -0.75 4.34 4.82 1diqA1 ARG 433 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 1diqA1 ARG 433 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1diqA1 ARG 433 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 1diqA1 ARG 433 HG3 -0.00 -0.05 -0.32 -0.04 1.67 1.25 1diqA1 ARG 433 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1diqA1 ARG 433 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1diqA1 ASP 434 H -0.01 0.03 -0.02 -0.55 8.40 7.85 1diqA1 ASP 434 HA -0.03 0.26 1.13 -0.75 4.63 5.24 1diqA1 ASP 434 HB2 -0.07 0.11 0.08 -0.04 2.71 2.79 1diqA1 ASP 434 HB3 -0.03 -0.03 -0.10 -0.04 2.70 2.50 1diqA1 MET 435 H -0.03 0.68 0.28 -0.55 8.47 8.85 1diqA1 MET 435 HA 0.05 0.33 0.90 -0.75 4.52 5.04 1diqA1 MET 435 HB2 0.08 -0.08 -0.07 -0.04 2.15 2.04 1diqA1 MET 435 HB3 0.26 -0.03 -0.19 -0.04 2.03 2.02 1diqA1 MET 435 HG2 -0.06 0.02 -0.50 -0.04 2.63 2.04 1diqA1 MET 435 HG3 -0.13 -0.06 -0.20 -0.04 2.56 2.13 1diqA1 MET 435 HE3 -0.36 -0.03 -0.17 -0.04 2.10 1.51 1diqA1 HIS 436 H 0.13 0.56 0.20 -0.55 8.41 8.75 1diqA1 HIS 436 HA -0.16 0.22 0.78 -0.75 4.63 4.71 1diqA1 HIS 436 HB2 -0.17 -0.03 0.26 -0.04 3.26 3.28 1diqA1 HIS 436 HB3 -0.24 -0.00 0.06 -0.04 3.20 2.97 1diqA1 HIS 436 HD2 -0.18 0.02 -0.15 -0.04 6.97 6.62 1diqA1 HIS 436 HE1 -0.65 0.12 -0.04 -0.04 7.75 7.14 1diqA1 HIS 437 H 0.07 0.58 -0.04 -0.55 8.41 8.47 1diqA1 HIS 437 HA -0.34 0.04 0.75 -0.75 4.63 4.32 1diqA1 HIS 437 HB2 0.06 -0.08 -0.06 -0.04 3.26 3.14 1diqA1 HIS 437 HB3 -0.08 0.12 0.08 -0.04 3.20 3.28 1diqA1 HIS 437 HD2 -0.72 0.11 -0.22 -0.04 6.97 6.10 1diqA1 HIS 437 HE1 0.37 -0.01 -0.49 -0.04 7.75 7.57 1diqA1 VAL 438 H -0.09 0.61 0.25 -0.55 8.24 8.45 1diqA1 VAL 438 HA 0.07 0.17 0.79 -0.75 4.13 4.41 1diqA1 VAL 438 HB -0.14 -0.04 0.13 -0.04 2.12 2.04 1diqA1 VAL 438 HG13 0.26 -0.02 -0.21 -0.04 0.97 0.96 1diqA1 VAL 438 HG23 0.00 0.03 -0.15 -0.04 0.95 0.80 1diqA1 ILE 439 H 0.14 0.85 0.41 -0.55 8.25 9.10 1diqA1 ILE 439 HA 0.14 0.10 1.09 -0.75 4.18 4.75 1diqA1 ILE 439 HB 0.19 0.04 0.20 -0.04 1.89 2.28 1diqA1 ILE 439 HG12 -0.18 -0.10 -0.14 -0.04 1.49 1.03 1diqA1 ILE 439 HG13 -0.39 0.03 -0.32 -0.04 1.21 0.50 1diqA1 ILE 439 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.74 1diqA1 ILE 439 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.71 1diqA1 ASP 440 H 0.26 0.64 0.30 -0.55 8.40 9.05 1diqA1 ASP 440 HA -0.09 0.20 0.86 -0.75 4.63 4.85 1diqA1 ASP 440 HB2 0.11 -0.03 0.01 -0.04 2.71 2.76 1diqA1 ASP 440 HB3 -0.15 -0.05 0.18 -0.04 2.70 2.64 1diqA1 VAL 441 H -0.02 0.60 0.23 -0.55 8.24 8.50 1diqA1 VAL 441 HA 0.06 0.10 0.77 -0.75 4.13 4.30 1diqA1 VAL 441 HB 0.06 0.02 0.06 -0.04 2.12 2.22 1diqA1 VAL 441 HG13 0.19 0.04 -0.03 -0.04 0.97 1.14 1diqA1 VAL 441 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 1diqA1 LEU 442 H 0.06 0.25 0.19 -0.55 8.37 8.32 1diqA1 LEU 442 HA -0.07 0.25 0.91 -0.75 4.35 4.68 1diqA1 LEU 442 HB2 0.13 -0.07 0.15 -0.04 1.64 1.81 1diqA1 LEU 442 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 1diqA1 LEU 442 HG -0.12 -0.02 -0.22 -0.04 1.64 1.24 1diqA1 LEU 442 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.91 1diqA1 LEU 442 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.73 1diqA1 TYR 443 H -0.28 0.70 0.25 -0.55 8.29 8.40 1diqA1 TYR 443 HA -0.01 0.10 0.54 -0.75 4.56 4.44 1diqA1 TYR 443 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.95 1diqA1 TYR 443 HB3 -0.01 0.09 -0.30 -0.04 2.98 2.71 1diqA1 TYR 443 HD2 -0.07 0.04 -0.57 -0.04 7.15 6.52 1diqA1 TYR 443 HE2 -0.12 0.02 -0.28 -0.04 6.85 6.43 1diqA1 ASP 444 H 0.10 0.16 0.07 -0.55 8.40 8.19 1diqA1 ASP 444 HA -0.16 0.18 0.75 -0.75 4.63 4.65 1diqA1 ASP 444 HB2 -0.04 0.15 0.01 -0.04 2.71 2.79 1diqA1 ASP 444 HB3 0.01 -0.04 0.18 -0.04 2.70 2.80 1diqA1 ARG 445 H -0.24 0.23 0.01 -0.55 8.46 7.91 1diqA1 ARG 445 HA 0.10 0.09 0.29 -0.75 4.34 4.07 1diqA1 ARG 445 HB2 -0.32 -0.03 -0.23 -0.04 1.90 1.27 1diqA1 ARG 445 HB3 -0.13 0.21 -0.04 -0.04 1.80 1.80 1diqA1 ARG 445 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.55 1diqA1 ARG 445 HG3 0.12 -0.07 -0.08 -0.04 1.67 1.60 1diqA1 ARG 445 HD2 -0.06 -0.06 -0.22 -0.04 3.22 2.84 1diqA1 ARG 445 HD3 -0.09 0.08 0.01 -0.04 3.22 3.18 1diqA1 THR 446 H -0.05 0.02 -0.17 -0.55 8.28 7.53 1diqA1 THR 446 HA -0.02 0.15 0.44 -0.75 4.39 4.21 1diqA1 THR 446 HB -0.02 0.01 0.10 -0.04 4.32 4.36 1diqA1 THR 446 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 1diqA1 ASN 447 H 0.01 0.23 -0.44 -0.55 8.53 7.79 1diqA1 ASN 447 HA 0.01 0.15 0.65 -0.75 4.76 4.81 1diqA1 ASN 447 HB2 0.00 0.03 0.05 -0.04 2.88 2.92 1diqA1 ASN 447 HB3 0.04 0.15 0.20 -0.04 2.79 3.13 1diqA1 ASN 447 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1diqA1 ASN 447 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 1diqA1 PRO 448 HA 0.03 0.12 0.34 -0.51 4.44 4.41 1diqA1 PRO 448 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1diqA1 PRO 448 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1diqA1 PRO 448 HG2 0.01 -0.03 0.10 -0.04 2.03 2.06 1diqA1 PRO 448 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1diqA1 PRO 448 HD2 0.01 0.06 0.29 -0.04 3.68 3.99 1diqA1 PRO 448 HD3 0.01 0.34 0.15 -0.04 3.65 4.10 1diqA1 GLU 449 H 0.02 0.12 -0.21 -0.55 8.60 7.99 1diqA1 GLU 449 HA 0.02 0.12 0.50 -0.75 4.29 4.18 1diqA1 GLU 449 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1diqA1 GLU 449 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 1diqA1 GLU 449 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 1diqA1 GLU 449 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1diqA1 GLU 450 H 0.04 0.14 -0.11 -0.55 8.60 8.12 1diqA1 GLU 450 HA 0.05 0.11 0.44 -0.75 4.29 4.13 1diqA1 GLU 450 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 1diqA1 GLU 450 HB3 0.10 0.23 0.14 -0.04 1.99 2.42 1diqA1 GLU 450 HG2 0.19 -0.06 0.01 -0.04 2.34 2.43 1diqA1 GLU 450 HG3 0.09 0.08 0.12 -0.04 2.34 2.58 1diqA1 THR 451 H 0.05 0.30 -0.32 -0.55 8.28 7.76 1diqA1 THR 451 HA -0.19 0.07 0.42 -0.75 4.39 3.94 1diqA1 THR 451 HB 0.10 -0.05 -0.02 -0.04 4.32 4.31 1diqA1 THR 451 HG23 0.15 0.09 -0.08 -0.04 1.22 1.34 1diqA1 LYS 452 H -0.01 0.33 -0.20 -0.55 8.42 7.99 1diqA1 LYS 452 HA -0.02 0.06 0.39 -0.75 4.32 3.99 1diqA1 LYS 452 HB2 0.00 0.14 0.20 -0.04 1.87 2.18 1diqA1 LYS 452 HB3 0.01 0.12 0.15 -0.04 1.79 2.03 1diqA1 LYS 452 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1diqA1 LYS 452 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1diqA1 LYS 452 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 1diqA1 LYS 452 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1diqA1 LYS 452 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1diqA1 LYS 452 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 1diqA1 ARG 453 H -0.01 0.30 -0.34 -0.55 8.46 7.86 1diqA1 ARG 453 HA 0.08 0.03 0.43 -0.75 4.34 4.12 1diqA1 ARG 453 HB2 0.04 0.03 0.18 -0.04 1.90 2.11 1diqA1 ARG 453 HB3 0.10 0.09 -0.00 -0.04 1.80 1.95 1diqA1 ARG 453 HG2 0.27 -0.04 0.07 -0.04 1.67 1.92 1diqA1 ARG 453 HG3 0.10 -0.01 0.03 -0.04 1.67 1.75 1diqA1 ARG 453 HD2 0.15 0.33 0.05 -0.04 3.22 3.71 1diqA1 ARG 453 HD3 0.10 -0.05 -0.01 -0.04 3.22 3.22 1diqA1 ALA 454 H -0.20 0.44 -0.20 -0.55 8.40 7.90 1diqA1 ALA 454 HA -0.26 0.02 0.35 -0.75 4.34 3.70 1diqA1 ALA 454 HB3 -0.83 0.05 0.04 -0.04 1.41 0.63 1diqA1 ASP 455 H -0.18 0.51 -0.24 -0.55 8.40 7.94 1diqA1 ASP 455 HA 0.04 0.01 0.42 -0.75 4.63 4.35 1diqA1 ASP 455 HB2 -0.05 0.16 0.16 -0.04 2.71 2.94 1diqA1 ASP 455 HB3 -0.02 0.09 0.13 -0.04 2.70 2.86 1diqA1 ALA 456 H -0.13 0.39 -0.22 -0.55 8.40 7.89 1diqA1 ALA 456 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1diqA1 ALA 456 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 1diqA1 CYS 457 H -0.54 0.55 -0.15 -0.55 8.50 7.80 1diqA1 CYS 457 HA -0.90 0.02 0.32 -0.75 4.58 3.26 1diqA1 CYS 457 HB2 -0.64 0.07 0.08 -0.04 2.97 2.44 1diqA1 CYS 457 HB3 -0.29 0.11 0.14 -0.04 2.97 2.89 1diqA1 PHE 458 H -0.10 0.52 -0.24 -0.55 8.34 7.97 1diqA1 PHE 458 HA -0.39 -0.00 0.37 -0.75 4.62 3.85 1diqA1 PHE 458 HB2 -0.32 0.16 0.13 -0.04 3.15 3.09 1diqA1 PHE 458 HB3 -0.55 0.08 0.06 -0.04 3.06 2.61 1diqA1 PHE 458 HD2 -1.24 0.02 -0.09 -0.04 7.28 5.94 1diqA1 PHE 458 HE2 -0.16 -0.03 -0.22 -0.04 7.38 6.93 1diqA1 PHE 458 HZ 0.09 0.20 0.09 -0.04 7.32 7.65 1diqA1 ASN 459 H 0.01 0.47 -0.21 -0.55 8.53 8.25 1diqA1 ASN 459 HA 0.12 0.02 0.42 -0.75 4.76 4.56 1diqA1 ASN 459 HB2 0.07 0.16 0.23 -0.04 2.88 3.29 1diqA1 ASN 459 HB3 0.09 -0.04 0.03 -0.04 2.79 2.82 1diqA1 ASN 459 HD21 0.26 -0.00 0.01 -0.04 7.03 7.25 1diqA1 ASN 459 HD22 0.21 -0.03 0.05 -0.04 7.74 7.93 1diqA1 GLU 460 H -0.10 0.59 -0.09 -0.55 8.60 8.45 1diqA1 GLU 460 HA 0.02 -0.01 0.35 -0.75 4.29 3.90 1diqA1 GLU 460 HB2 0.07 0.08 0.12 -0.04 2.09 2.32 1diqA1 GLU 460 HB3 0.03 0.10 0.09 -0.04 1.99 2.18 1diqA1 GLU 460 HG2 0.08 -0.03 -0.01 -0.04 2.34 2.34 1diqA1 GLU 460 HG3 0.08 -0.05 0.09 -0.04 2.34 2.42 1diqA1 LEU 461 H -0.31 0.50 -0.25 -0.55 8.37 7.77 1diqA1 LEU 461 HA -0.21 -0.01 0.38 -0.75 4.35 3.76 1diqA1 LEU 461 HB2 -0.75 0.21 0.22 -0.04 1.64 1.27 1diqA1 LEU 461 HB3 -1.85 -0.00 0.02 -0.04 1.64 -0.24 1diqA1 LEU 461 HG -1.76 -0.05 -0.01 -0.04 1.64 -0.21 1diqA1 LEU 461 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.70 1diqA1 LEU 461 HD23 -0.39 0.02 -0.12 -0.04 0.89 0.35 1diqA1 LEU 462 H -0.30 0.47 -0.20 -0.55 8.37 7.80 1diqA1 LEU 462 HA 0.17 0.01 0.39 -0.75 4.35 4.17 1diqA1 LEU 462 HB2 0.00 0.17 0.19 -0.04 1.64 1.96 1diqA1 LEU 462 HB3 0.10 -0.03 0.02 -0.04 1.64 1.69 1diqA1 LEU 462 HG -0.39 0.09 0.07 -0.04 1.64 1.38 1diqA1 LEU 462 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.97 1diqA1 LEU 462 HD23 0.18 -0.02 0.00 -0.04 0.89 1.02 1diqA1 ASP 463 H 0.02 0.47 -0.08 -0.55 8.40 8.26 1diqA1 ASP 463 HA 0.07 0.04 0.42 -0.75 4.63 4.41 1diqA1 ASP 463 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 1diqA1 ASP 463 HB3 0.05 -0.04 0.03 -0.04 2.70 2.70 1diqA1 GLU 464 H 0.09 0.76 -0.03 -0.55 8.60 8.86 1diqA1 GLU 464 HA 0.05 -0.01 0.31 -0.75 4.29 3.89 1diqA1 GLU 464 HB2 0.17 0.11 0.16 -0.04 2.09 2.49 1diqA1 GLU 464 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.92 1diqA1 GLU 464 HG2 0.06 0.06 0.09 -0.04 2.34 2.50 1diqA1 GLU 464 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 1diqA1 PHE 465 H 0.44 0.50 -0.19 -0.55 8.34 8.54 1diqA1 PHE 465 HA 0.24 0.00 0.51 -0.75 4.62 4.62 1diqA1 PHE 465 HB2 0.33 0.18 0.13 -0.04 3.15 3.76 1diqA1 PHE 465 HB3 0.30 -0.01 -0.07 -0.04 3.06 3.25 1diqA1 PHE 465 HD2 0.14 0.08 0.01 -0.04 7.28 7.47 1diqA1 PHE 465 HE2 0.09 -0.05 -0.10 -0.04 7.38 7.29 1diqA1 PHE 465 HZ 0.22 0.12 0.05 -0.04 7.32 7.67 1diqA1 GLU 466 H 0.19 0.47 -0.09 -0.55 8.60 8.63 1diqA1 GLU 466 HA 0.07 0.22 0.44 -0.75 4.29 4.25 1diqA1 GLU 466 HB2 0.10 0.08 0.21 -0.04 2.09 2.44 1diqA1 GLU 466 HB3 0.07 0.03 0.19 -0.04 1.99 2.24 1diqA1 GLU 466 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 1diqA1 GLU 466 HG3 -0.00 0.03 0.10 -0.04 2.34 2.42 1diqA1 LYS 467 H 0.04 0.38 -0.23 -0.55 8.42 8.06 1diqA1 LYS 467 HA -0.02 0.01 0.36 -0.75 4.32 3.92 1diqA1 LYS 467 HB2 0.01 0.19 0.16 -0.04 1.87 2.20 1diqA1 LYS 467 HB3 -0.02 0.10 0.08 -0.04 1.79 1.91 1diqA1 LYS 467 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.40 1diqA1 LYS 467 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 1diqA1 LYS 467 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1diqA1 LYS 467 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1diqA1 LYS 467 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 1diqA1 LYS 467 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1diqA1 GLU 468 H -0.08 0.29 -0.30 -0.55 8.60 7.96 1diqA1 GLU 468 HA -0.19 0.10 0.69 -0.75 4.29 4.14 1diqA1 GLU 468 HB2 -0.21 0.09 0.14 -0.04 2.09 2.07 1diqA1 GLU 468 HB3 -0.41 -0.08 0.19 -0.04 1.99 1.65 1diqA1 GLU 468 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.23 1diqA1 GLU 468 HG3 -0.10 -0.06 0.02 -0.04 2.34 2.17 1diqA1 GLY 469 H -0.15 0.44 -0.57 -0.55 8.43 7.60 1diqA1 GLY 469 HA2 -0.13 0.07 0.31 -0.51 4.01 3.75 1diqA1 GLY 469 HA3 -0.25 -0.01 0.54 -0.51 4.01 3.78 1diqA1 TYR 470 H -0.07 0.62 0.01 -0.55 8.29 8.30 1diqA1 TYR 470 HA 0.05 0.16 0.98 -0.75 4.56 5.00 1diqA1 TYR 470 HB2 0.36 -0.06 0.01 -0.04 3.06 3.33 1diqA1 TYR 470 HB3 0.24 -0.01 0.07 -0.04 2.98 3.23 1diqA1 TYR 470 HD2 -0.03 0.02 0.00 -0.04 7.15 7.10 1diqA1 TYR 470 HE2 -0.06 -0.09 0.00 -0.04 6.85 6.66 1diqA1 ALA 471 H 0.15 0.23 0.25 -0.55 8.40 8.48 1diqA1 ALA 471 HA 0.08 0.13 0.74 -0.75 4.34 4.52 1diqA1 ALA 471 HB3 -0.17 0.03 -0.01 -0.04 1.41 1.22 1diqA1 VAL 472 H 0.10 0.13 0.12 -0.55 8.24 8.04 1diqA1 VAL 472 HA -0.00 0.20 0.83 -0.75 4.13 4.41 1diqA1 VAL 472 HB -0.01 0.07 0.09 -0.04 2.12 2.24 1diqA1 VAL 472 HG13 -0.43 -0.02 -0.21 -0.04 0.97 0.28 1diqA1 VAL 472 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 1diqA1 TYR 473 H 0.29 0.40 0.24 -0.55 8.29 8.67 1diqA1 TYR 473 HA 0.02 0.16 0.72 -0.75 4.56 4.72 1diqA1 TYR 473 HB2 -0.04 -0.00 0.09 -0.04 3.06 3.07 1diqA1 TYR 473 HB3 -0.08 -0.02 0.07 -0.04 2.98 2.92 1diqA1 TYR 473 HD2 0.04 0.09 0.05 -0.04 7.15 7.30 1diqA1 TYR 473 HE2 0.08 0.14 -0.02 -0.04 6.85 7.01 1diqA1 ARG 474 H -0.18 0.19 0.03 -0.55 8.46 7.95 1diqA1 ARG 474 HA -0.34 0.11 0.42 -0.75 4.34 3.77 1diqA1 ARG 474 HB2 -1.49 0.19 -0.21 -0.04 1.90 0.35 1diqA1 ARG 474 HB3 -1.05 -0.11 -0.04 -0.04 1.80 0.55 1diqA1 ARG 474 HG2 -1.15 -0.06 -0.05 -0.04 1.67 0.38 1diqA1 ARG 474 HG3 -0.57 0.08 0.13 -0.04 1.67 1.27 1diqA1 ARG 474 HD2 -0.59 0.30 -0.05 -0.04 3.22 2.84 1diqA1 ARG 474 HD3 -0.88 -0.13 -0.09 -0.04 3.22 2.07 1diqA1 VAL 475 H -0.07 0.33 0.17 -0.55 8.24 8.12 1diqA1 VAL 475 HA 0.45 0.16 0.68 -0.75 4.13 4.67 1diqA1 VAL 475 HB 0.21 0.02 -0.27 -0.04 2.12 2.03 1diqA1 VAL 475 HG13 0.20 0.07 -0.29 -0.04 0.97 0.90 1diqA1 VAL 475 HG23 0.45 -0.02 0.10 -0.04 0.95 1.44 1diqA1 ASN 476 H 0.31 0.11 0.16 -0.55 8.53 8.56 1diqA1 ASN 476 HA 0.28 0.35 0.53 -0.75 4.76 5.17 1diqA1 ASN 476 HB2 0.05 -0.08 -0.12 -0.04 2.88 2.68 1diqA1 ASN 476 HB3 0.08 0.20 0.00 -0.04 2.79 3.03 1diqA1 ASN 476 HD21 -0.60 0.03 0.00 -0.04 7.03 6.42 1diqA1 ASN 476 HD22 -0.28 0.11 0.10 -0.04 7.74 7.64 1diqA1 THR 477 H 0.05 0.26 0.03 -0.55 8.28 8.07 1diqA1 THR 477 HA 0.05 0.07 0.39 -0.75 4.39 4.14 1diqA1 THR 477 HB -0.16 0.09 0.04 -0.04 4.32 4.26 1diqA1 THR 477 HG23 -0.12 0.10 0.07 -0.04 1.22 1.23 1diqA1 ARG 478 H -0.00 -0.01 -0.28 -0.55 8.46 7.62 1diqA1 ARG 478 HA 0.01 0.20 0.37 -0.75 4.34 4.17 1diqA1 ARG 478 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 1diqA1 ARG 478 HB3 0.03 -0.08 -0.02 -0.04 1.80 1.69 1diqA1 ARG 478 HG2 -0.81 -0.01 -0.18 -0.04 1.67 0.64 1diqA1 ARG 478 HG3 -0.19 0.05 0.01 -0.04 1.67 1.50 1diqA1 ARG 478 HD2 -0.00 -0.00 -0.16 -0.04 3.22 3.01 1diqA1 ARG 478 HD3 0.02 -0.05 -0.12 -0.04 3.22 3.02 1diqA1 PHE 479 H 0.28 0.26 -0.33 -0.55 8.34 8.00 1diqA1 PHE 479 HA 0.11 0.19 0.90 -0.75 4.62 5.07 1diqA1 PHE 479 HB2 0.24 0.00 0.04 -0.04 3.15 3.40 1diqA1 PHE 479 HB3 0.26 -0.04 0.13 -0.04 3.06 3.38 1diqA1 PHE 479 HD2 0.05 -0.06 -0.06 -0.04 7.28 7.17 1diqA1 PHE 479 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 1diqA1 PHE 479 HZ 0.05 0.08 0.02 -0.04 7.32 7.43 1diqA1 GLN 480 H 0.13 0.38 -0.28 -0.55 8.47 8.16 1diqA1 GLN 480 HA 0.15 0.05 0.27 -0.75 4.36 4.08 1diqA1 GLN 480 HB2 0.09 0.20 0.15 -0.04 2.15 2.55 1diqA1 GLN 480 HB3 0.08 -0.11 0.08 -0.04 2.02 2.03 1diqA1 GLN 480 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.39 1diqA1 GLN 480 HG3 0.14 0.23 -0.33 -0.04 2.39 2.39 1diqA1 GLN 480 HE21 0.23 -0.00 0.02 -0.04 6.97 7.17 1diqA1 GLN 480 HE22 0.14 0.18 -0.16 -0.04 7.69 7.81 1diqA1 ASP 481 H 0.08 0.19 -0.19 -0.55 8.40 7.93 1diqA1 ASP 481 HA 0.10 0.13 0.36 -0.75 4.63 4.46 1diqA1 ASP 481 HB2 0.08 0.05 0.04 -0.04 2.71 2.83 1diqA1 ASP 481 HB3 0.06 0.01 0.05 -0.04 2.70 2.77 1diqA1 ARG 482 H 0.13 0.08 -0.29 -0.55 8.46 7.83 1diqA1 ARG 482 HA 0.13 0.05 0.34 -0.75 4.34 4.11 1diqA1 ARG 482 HB2 0.17 -0.01 0.09 -0.04 1.90 2.11 1diqA1 ARG 482 HB3 0.33 0.12 0.15 -0.04 1.80 2.35 1diqA1 ARG 482 HG2 0.40 -0.02 -0.01 -0.04 1.67 2.00 1diqA1 ARG 482 HG3 0.24 0.02 -0.22 -0.04 1.67 1.68 1diqA1 ARG 482 HD2 0.14 -0.01 0.06 -0.04 3.22 3.37 1diqA1 ARG 482 HD3 0.15 -0.01 0.01 -0.04 3.22 3.33 1diqA1 VAL 483 H 0.21 0.52 -0.16 -0.55 8.24 8.26 1diqA1 VAL 483 HA 0.19 0.01 0.40 -0.75 4.13 3.98 1diqA1 VAL 483 HB 0.18 0.12 0.02 -0.04 2.12 2.40 1diqA1 VAL 483 HG13 0.23 -0.02 -0.09 -0.04 0.97 1.05 1diqA1 VAL 483 HG23 0.24 -0.00 -0.00 -0.04 0.95 1.14 1diqA1 ALA 484 H 0.13 0.30 -0.43 -0.55 8.40 7.86 1diqA1 ALA 484 HA 0.11 0.05 0.29 -0.75 4.34 4.03 1diqA1 ALA 484 HB3 0.06 0.08 0.07 -0.04 1.41 1.58 1diqA1 GLN 485 H 0.13 0.35 -0.45 -0.55 8.47 7.96 1diqA1 GLN 485 HA 0.09 -0.00 0.24 -0.75 4.36 3.93 1diqA1 GLN 485 HB2 0.11 0.32 0.14 -0.04 2.15 2.67 1diqA1 GLN 485 HB3 0.09 -0.09 0.02 -0.04 2.02 2.00 1diqA1 GLN 485 HG2 0.13 -0.08 0.00 -0.04 2.40 2.41 1diqA1 GLN 485 HG3 0.12 0.14 0.03 -0.04 2.39 2.64 1diqA1 GLN 485 HE21 0.09 -0.07 -0.06 -0.04 6.97 6.88 1diqA1 GLN 485 HE22 0.11 0.05 -0.15 -0.04 7.69 7.66 1diqA1 SER 486 H 0.14 0.41 -0.28 -0.55 8.46 8.19 1diqA1 SER 486 HA -0.00 0.01 0.39 -0.75 4.49 4.13 1diqA1 SER 486 HB2 -0.06 0.14 0.10 -0.04 3.95 4.09 1diqA1 SER 486 HB3 -0.15 -0.03 0.10 -0.04 3.93 3.81 1diqA1 TYR 487 H 0.25 0.38 -0.40 -0.55 8.29 7.96 1diqA1 TYR 487 HA 0.02 0.13 0.70 -0.75 4.56 4.65 1diqA1 TYR 487 HB2 0.00 0.18 0.11 -0.04 3.06 3.31 1diqA1 TYR 487 HB3 0.00 -0.10 0.18 -0.04 2.98 3.02 1diqA1 TYR 487 HD2 0.02 0.09 0.01 -0.04 7.15 7.22 1diqA1 TYR 487 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 1diqA1 GLY 488 H 0.06 0.36 -0.36 -0.55 8.43 7.95 1diqA1 GLY 488 HA2 0.04 0.08 0.37 -0.51 4.01 3.99 1diqA1 GLY 488 HA3 0.04 0.03 0.48 -0.51 4.01 4.06 1diqA1 PRO 489 HA 0.00 0.13 0.51 -0.51 4.44 4.57 1diqA1 PRO 489 HB2 0.12 0.03 0.03 -0.04 2.28 2.41 1diqA1 PRO 489 HB3 0.15 0.08 0.12 -0.04 2.02 2.32 1diqA1 PRO 489 HG2 0.05 -0.06 0.16 -0.04 2.03 2.14 1diqA1 PRO 489 HG3 0.06 0.08 0.11 -0.04 2.03 2.23 1diqA1 PRO 489 HD2 0.04 0.12 0.26 -0.04 3.68 4.06 1diqA1 PRO 489 HD3 0.06 0.19 0.18 -0.04 3.65 4.04 1diqA1 VAL 490 H 0.03 0.18 -0.01 -0.55 8.24 7.89 1diqA1 VAL 490 HA 0.03 0.04 0.37 -0.75 4.13 3.82 1diqA1 VAL 490 HB 0.02 0.05 0.08 -0.04 2.12 2.23 1diqA1 VAL 490 HG13 0.01 0.01 -0.06 -0.04 0.97 0.90 1diqA1 VAL 490 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 1diqA1 LYS 491 H 0.01 0.23 -0.28 -0.55 8.42 7.82 1diqA1 LYS 491 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1diqA1 LYS 491 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 1diqA1 LYS 491 HB3 0.02 0.24 0.05 -0.04 1.79 2.06 1diqA1 LYS 491 HG2 -0.04 0.04 -0.17 -0.04 1.46 1.25 1diqA1 LYS 491 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.32 1diqA1 LYS 491 HD2 0.04 -0.05 0.04 -0.04 1.69 1.67 1diqA1 LYS 491 HD3 0.08 0.09 0.04 -0.04 1.68 1.85 1diqA1 LYS 491 HE2 -0.11 -0.05 -0.01 -0.04 2.99 2.78 1diqA1 LYS 491 HE3 -0.27 -0.00 -0.00 -0.04 2.99 2.68 1diqA1 ARG 492 H -0.11 0.31 -0.18 -0.55 8.46 7.94 1diqA1 ARG 492 HA -0.12 0.08 0.27 -0.75 4.34 3.82 1diqA1 ARG 492 HB2 -0.83 0.03 0.12 -0.04 1.90 1.18 1diqA1 ARG 492 HB3 -0.91 -0.00 0.03 -0.04 1.80 0.88 1diqA1 ARG 492 HG2 -0.14 0.02 -0.02 -0.04 1.67 1.49 1diqA1 ARG 492 HG3 -0.15 0.27 0.05 -0.04 1.67 1.80 1diqA1 ARG 492 HD2 -0.04 0.07 -0.36 -0.04 3.22 2.85 1diqA1 ARG 492 HD3 -0.30 -0.09 -0.10 -0.04 3.22 2.69 1diqA1 LYS 493 H -0.08 0.51 -0.22 -0.55 8.42 8.08 1diqA1 LYS 493 HA 0.13 -0.06 0.34 -0.75 4.32 3.97 1diqA1 LYS 493 HB2 0.08 0.14 0.12 -0.04 1.87 2.18 1diqA1 LYS 493 HB3 0.05 0.12 0.17 -0.04 1.79 2.09 1diqA1 LYS 493 HG2 0.08 -0.01 -0.01 -0.04 1.46 1.48 1diqA1 LYS 493 HG3 0.16 -0.11 0.05 -0.04 1.46 1.52 1diqA1 LYS 493 HD2 0.10 -0.00 -0.02 -0.04 1.69 1.73 1diqA1 LYS 493 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 1diqA1 LYS 493 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1diqA1 LYS 493 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1diqA1 LEU 494 H 0.01 0.58 -0.09 -0.55 8.37 8.32 1diqA1 LEU 494 HA 0.01 -0.04 0.34 -0.75 4.35 3.91 1diqA1 LEU 494 HB2 -0.00 0.13 0.19 -0.04 1.64 1.91 1diqA1 LEU 494 HB3 -0.01 0.14 0.10 -0.04 1.64 1.83 1diqA1 LEU 494 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 1diqA1 LEU 494 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1diqA1 LEU 494 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1diqA1 GLU 495 H 0.00 0.55 -0.16 -0.55 8.60 8.45 1diqA1 GLU 495 HA 0.03 -0.00 0.44 -0.75 4.29 4.01 1diqA1 GLU 495 HB2 -0.07 0.11 0.10 -0.04 2.09 2.19 1diqA1 GLU 495 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.86 1diqA1 GLU 495 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.27 1diqA1 GLU 495 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 1diqA1 HIS 496 H 0.15 0.48 -0.22 -0.55 8.41 8.28 1diqA1 HIS 496 HA 0.09 0.03 0.56 -0.75 4.63 4.55 1diqA1 HIS 496 HB2 0.12 0.06 0.15 -0.04 3.26 3.54 1diqA1 HIS 496 HB3 0.12 0.05 0.06 -0.04 3.20 3.39 1diqA1 HIS 496 HD2 0.13 0.02 -0.22 -0.04 6.97 6.85 1diqA1 HIS 496 HE1 -0.11 0.17 0.07 -0.04 7.75 7.83 1diqA1 ALA 497 H 0.08 0.39 -0.15 -0.55 8.40 8.17 1diqA1 ALA 497 HA 0.05 0.05 0.39 -0.75 4.34 4.08 1diqA1 ALA 497 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1diqA1 ILE 498 H -0.05 0.49 -0.09 -0.55 8.25 8.05 1diqA1 ILE 498 HA -0.16 0.00 0.36 -0.75 4.18 3.63 1diqA1 ILE 498 HB -0.27 0.14 0.09 -0.04 1.89 1.80 1diqA1 ILE 498 HG12 -0.19 -0.07 0.01 -0.04 1.49 1.20 1diqA1 ILE 498 HG13 -0.11 0.10 0.09 -0.04 1.21 1.25 1diqA1 ILE 498 HG23 -0.76 -0.01 -0.09 -0.04 0.93 0.03 1diqA1 ILE 498 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.62 1diqA1 LYS 499 H 0.00 0.31 -0.42 -0.55 8.42 7.76 1diqA1 LYS 499 HA 0.12 0.01 0.38 -0.75 4.32 4.07 1diqA1 LYS 499 HB2 0.21 0.13 0.10 -0.04 1.87 2.27 1diqA1 LYS 499 HB3 0.07 0.08 0.14 -0.04 1.79 2.04 1diqA1 LYS 499 HG2 0.04 -0.10 -0.13 -0.04 1.46 1.23 1diqA1 LYS 499 HG3 0.09 0.03 -0.17 -0.04 1.46 1.36 1diqA1 LYS 499 HD2 0.16 -0.10 0.08 -0.04 1.69 1.80 1diqA1 LYS 499 HD3 0.14 0.03 -0.02 -0.04 1.68 1.78 1diqA1 LYS 499 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1diqA1 LYS 499 HE3 0.08 -0.12 -0.01 -0.04 2.99 2.90 1diqA1 ARG 500 H 0.04 0.51 -0.21 -0.55 8.46 8.25 1diqA1 ARG 500 HA 0.05 0.06 0.29 -0.75 4.34 3.98 1diqA1 ARG 500 HB2 0.06 0.21 0.19 -0.04 1.90 2.32 1diqA1 ARG 500 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 1diqA1 ARG 500 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 1diqA1 ARG 500 HG3 0.04 0.01 0.11 -0.04 1.67 1.79 1diqA1 ARG 500 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 1diqA1 ARG 500 HD3 0.07 0.05 0.05 -0.04 3.22 3.34 1diqA1 ALA 501 H -0.03 0.29 -0.40 -0.55 8.40 7.71 1diqA1 ALA 501 HA -0.02 0.03 0.43 -0.75 4.34 4.02 1diqA1 ALA 501 HB3 -0.07 0.02 0.08 -0.04 1.41 1.41 1diqA1 VAL 502 H -0.04 0.36 -0.14 -0.55 8.24 7.87 1diqA1 VAL 502 HA -0.01 0.16 1.05 -0.75 4.13 4.57 1diqA1 VAL 502 HB 0.02 -0.10 0.16 -0.04 2.12 2.15 1diqA1 VAL 502 HG13 -0.16 0.02 -0.06 -0.04 0.97 0.73 1diqA1 VAL 502 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 1diqA1 ASP 503 H 0.04 0.54 -0.14 -0.55 8.40 8.29 1diqA1 ASP 503 HA 0.05 0.03 0.70 -0.75 4.63 4.65 1diqA1 ASP 503 HB2 0.10 0.03 -0.12 -0.04 2.71 2.68 1diqA1 ASP 503 HB3 0.09 0.16 0.21 -0.04 2.70 3.12 1diqA1 PRO 504 HA 0.04 0.12 0.55 -0.51 4.44 4.64 1diqA1 PRO 504 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 1diqA1 PRO 504 HB3 0.02 0.17 0.17 -0.04 2.02 2.34 1diqA1 PRO 504 HG2 0.02 -0.06 0.06 -0.04 2.03 2.02 1diqA1 PRO 504 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1diqA1 PRO 504 HD2 0.03 0.06 -0.09 -0.04 3.68 3.63 1diqA1 PRO 504 HD3 0.02 0.24 -0.20 -0.04 3.65 3.67 1diqA1 ASN 505 H 0.03 0.08 -0.21 -0.55 8.53 7.88 1diqA1 ASN 505 HA 0.03 0.17 0.48 -0.75 4.76 4.69 1diqA1 ASN 505 HB2 0.03 -0.06 0.03 -0.04 2.88 2.84 1diqA1 ASN 505 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 1diqA1 ASN 505 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1diqA1 ASN 505 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 1diqA1 ASN 506 H 0.05 0.39 -0.50 -0.55 8.53 7.93 1diqA1 ASN 506 HA 0.07 0.07 0.25 -0.75 4.76 4.40 1diqA1 ASN 506 HB2 0.06 0.06 -0.16 -0.04 2.88 2.80 1diqA1 ASN 506 HB3 0.06 0.16 0.03 -0.04 2.79 3.00 1diqA1 ASN 506 HD21 0.08 -0.17 0.09 -0.04 7.03 6.99 1diqA1 ASN 506 HD22 0.06 0.14 0.04 -0.04 7.74 7.94 1diqA1 ILE 507 H 0.06 -0.03 -0.26 -0.55 8.25 7.48 1diqA1 ILE 507 HA 0.08 0.25 0.54 -0.75 4.18 4.28 1diqA1 ILE 507 HB 0.08 0.12 0.01 -0.04 1.89 2.06 1diqA1 ILE 507 HG12 0.05 -0.07 -0.07 -0.04 1.49 1.36 1diqA1 ILE 507 HG13 0.06 -0.05 -0.11 -0.04 1.21 1.07 1diqA1 ILE 507 HG23 0.06 0.01 -0.37 -0.04 0.93 0.58 1diqA1 ILE 507 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.81 1diqA1 LEU 508 H 0.07 0.05 -0.09 -0.55 8.37 7.85 1diqA1 LEU 508 HA 0.05 0.08 0.74 -0.75 4.35 4.47 1diqA1 LEU 508 HB2 0.06 0.13 0.09 -0.04 1.64 1.88 1diqA1 LEU 508 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.52 1diqA1 LEU 508 HG 0.06 -0.07 -0.07 -0.04 1.64 1.53 1diqA1 LEU 508 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 1diqA1 LEU 508 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1diqA1 ALA 509 H 0.10 0.55 0.37 -0.55 8.40 8.87 1diqA1 ALA 509 HA 0.25 0.07 0.32 -0.75 4.34 4.22 1diqA1 ALA 509 HB3 0.18 -0.04 0.13 -0.04 1.41 1.64 1diqA1 PRO 510 HA 0.08 0.17 0.64 -0.51 4.44 4.82 1diqA1 PRO 510 HB2 0.07 -0.07 0.06 -0.04 2.28 2.30 1diqA1 PRO 510 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 1diqA1 PRO 510 HG2 0.08 -0.06 0.08 -0.04 2.03 2.09 1diqA1 PRO 510 HG3 0.07 0.18 0.08 -0.04 2.03 2.32 1diqA1 PRO 510 HD2 0.13 -0.00 -0.01 -0.04 3.68 3.75 1diqA1 PRO 510 HD3 0.09 0.19 -0.46 -0.04 3.65 3.43 1diqA1 GLY 511 H 0.08 0.82 0.24 -0.55 8.43 9.02 1diqA1 GLY 511 HA2 0.08 -0.08 0.09 -0.51 4.01 3.59 1diqA1 GLY 511 HA3 0.07 0.17 0.61 -0.51 4.01 4.34 1diqA1 ARG 512 H 0.14 0.59 -0.06 -0.55 8.46 8.57 1diqA1 ARG 512 HA 0.21 -0.03 0.45 -0.75 4.34 4.22 1diqA1 ARG 512 HB2 0.30 0.01 0.08 -0.04 1.90 2.25 1diqA1 ARG 512 HB3 0.03 0.09 0.10 -0.04 1.80 1.98 1diqA1 ARG 512 HG2 -0.10 0.08 -0.39 -0.04 1.67 1.22 1diqA1 ARG 512 HG3 -0.05 0.06 -0.48 -0.04 1.67 1.16 1diqA1 ARG 512 HD2 0.15 -0.07 -0.01 -0.04 3.22 3.25 1diqA1 ARG 512 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1diqA1 SER 513 H 0.07 0.12 0.18 -0.55 8.46 8.28 1diqA1 SER 513 HA 0.01 0.00 0.31 -0.75 4.49 4.05 1diqA1 SER 513 HB2 -0.11 0.09 -0.11 -0.04 3.95 3.78 1diqA1 SER 513 HB3 -0.09 -0.01 0.19 -0.04 3.93 3.97 1diqA1 GLY 514 H 0.05 0.39 -0.67 -0.55 8.43 7.66 1diqA1 GLY 514 HA2 0.09 -0.05 0.08 -0.51 4.01 3.62 1diqA1 GLY 514 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 1diqA1 ILE 515 H -0.01 0.53 -0.47 -0.55 8.25 7.75 1diqA1 ILE 515 HA -0.26 0.11 0.69 -0.75 4.18 3.97 1diqA1 ILE 515 HB -0.16 0.05 0.11 -0.04 1.89 1.85 1diqA1 ILE 515 HG12 -0.25 -0.04 -0.15 -0.04 1.49 1.01 1diqA1 ILE 515 HG13 -0.14 0.09 -0.32 -0.04 1.21 0.80 1diqA1 ILE 515 HG23 -0.30 -0.02 -0.17 -0.04 0.93 0.40 1diqA1 ILE 515 HD13 -0.31 -0.00 -0.02 -0.04 0.88 0.51 1diqA1 ASP 516 H 0.50 0.37 0.06 -0.55 8.40 8.78 1diqA1 ASP 516 HA 0.11 0.12 0.67 -0.75 4.63 4.78 1diqA1 ASP 516 HB2 0.13 -0.00 -0.35 -0.04 2.71 2.44 1diqA1 ASP 516 HB3 0.18 0.01 -0.10 -0.04 2.70 2.75 1diqA1 LEU 517 H 0.12 0.23 0.13 -0.55 8.37 8.31 1diqA1 LEU 517 HA 0.23 0.14 0.50 -0.75 4.35 4.47 1diqA1 LEU 517 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 1diqA1 LEU 517 HB3 0.09 0.05 0.14 -0.04 1.64 1.87 1diqA1 LEU 517 HG 0.12 -0.08 -0.01 -0.04 1.64 1.62 1diqA1 LEU 517 HD13 0.07 0.03 -0.02 -0.04 0.93 0.97 1diqA1 LEU 517 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1diqA1 ASN 518 H 0.09 0.00 -0.38 -0.55 8.53 7.70 1diqA1 ASN 518 HA 0.03 0.13 0.44 -0.75 4.76 4.61 1diqA1 ASN 518 HB2 0.05 -0.03 -0.06 -0.04 2.88 2.80 1diqA1 ASN 518 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1diqA1 ASN 518 HD21 0.04 0.09 -0.03 -0.04 7.03 7.09 1diqA1 ASN 518 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1diqA1 ASN 519 H 0.08 0.28 -0.53 -0.55 8.53 7.81 1diqA1 ASN 519 HA -0.05 0.08 0.66 -0.75 4.76 4.70 1diqA1 ASN 519 HB2 0.02 0.15 0.02 -0.04 2.88 3.04 1diqA1 ASN 519 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 1diqA1 ASN 519 HD21 0.23 -0.06 -0.14 -0.04 7.03 7.02 1diqA1 ASN 519 HD22 0.44 0.06 0.02 -0.04 7.74 8.22 1diqA1 ASP 520 H -0.39 0.12 0.01 -0.55 8.40 7.59 1diqA1 ASP 520 HA -0.18 0.23 0.75 -0.75 4.63 4.68 1diqA1 ASP 520 HB2 -0.33 -0.03 0.19 -0.04 2.71 2.49 1diqA1 ASP 520 HB3 -0.20 -0.01 0.09 -0.04 2.70 2.54 1diqA1 PHE 521 H -0.11 0.50 -0.16 -0.55 8.34 8.02 1diqA1 PHE 521 HA -0.07 0.18 0.53 -0.75 4.62 4.51 1diqA1 PHE 521 HB2 -0.58 0.06 -0.11 -0.04 3.15 2.47 1diqA1 PHE 521 HB3 -0.09 -0.00 -0.09 -0.04 3.06 2.83 1diqA1 PHE 521 HD2 -0.38 -0.00 -0.10 -0.04 7.28 6.75 1diqA1 PHE 521 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1diqA1 PHE 521 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22