============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. HIS 2 0.900 -14.223 86.303 29.919 -99.200 -91.000 HIS 25 0.900 -2.681 94.493 47.528 -99.200 -91.000 PHE 29 1.000 -8.424 81.922 42.290 -99.200 -91.000 PHE 34 1.000 -9.312 67.104 47.541 -99.200 -91.000 PHE 44 1.000 -14.601 54.509 59.284 -99.200 -91.000 TRP 53 1.040 -19.085 74.706 41.265 -99.200 -91.000 TRP6 53 1.020 -17.151 73.427 41.695 -99.200 -91.000 TRP 57 1.040 -16.728 76.495 46.137 -99.200 -91.000 TRP6 57 1.020 -18.251 74.794 46.716 -99.200 -91.000 TYR 62 0.840 -6.686 79.497 54.901 -99.200 -91.000 TYR 69 0.840 -4.827 64.539 70.916 -99.200 -91.000 PHE 74 1.000 3.426 71.691 76.407 -99.200 -91.000 PHE 77 1.000 4.939 77.024 74.011 -99.200 -91.000 TRP 83 1.040 3.252 73.034 65.285 -99.200 -91.000 TRP6 83 1.020 4.168 73.164 63.107 -99.200 -91.000 TYR 95 0.840 -14.098 71.754 51.060 -99.200 -91.000 TRP 99 1.040 -2.141 81.659 48.992 -99.200 -91.000 TRP6 99 1.020 -2.383 79.611 50.153 -99.200 -91.000 TRP 113 1.040 2.186 72.043 53.093 -99.200 -91.000 TRP6 113 1.020 4.417 71.455 53.593 -99.200 -91.000 TYR 115 0.840 -2.991 68.215 56.133 -99.200 -91.000 PHE 119 1.000 0.791 59.108 57.120 -99.200 -91.000 TYR 120 0.840 -1.397 62.434 65.663 -99.200 -91.000 TYR 129 0.840 1.399 73.541 57.196 -99.200 -91.000 TYR 133 0.840 3.946 85.583 53.943 -99.200 -91.000 TYR 136 0.840 5.179 89.517 46.193 -99.200 -91.000 TYR 147 0.840 -3.280 63.958 54.481 -99.200 -91.000 PHE 152 1.000 -12.959 60.615 61.835 -99.200 -91.000 PHE 154 1.000 -4.165 57.533 56.320 -99.200 -91.000 HIS 158 0.900 -6.321 43.771 51.684 -99.200 -91.000 TRP 178 1.040 -10.195 70.020 40.958 -99.200 -91.000 TRP6 178 1.020 -9.253 72.205 40.997 -99.200 -91.000 HIS 180 0.900 -2.711 65.582 34.749 -99.200 -91.000 PHE 185 1.000 -8.991 75.113 32.601 -99.200 -91.000 PHE 186 1.000 -7.636 77.834 39.606 -99.200 -91.000 PHE 196 1.000 6.052 72.477 49.142 -99.200 -91.000 HIS 207 0.900 0.488 60.384 46.785 -99.200 -91.000 PHE 217 1.000 4.580 62.650 41.873 -99.200 -91.000 TRP 231 1.040 7.398 57.858 61.813 -99.200 -91.000 TRP6 231 1.020 6.163 59.219 60.271 -99.200 -91.000 HIS 262 0.900 -24.948 49.999 61.129 -99.200 -91.000 TRP 277 1.040 -4.861 59.662 71.025 -99.200 -91.000 TRP6 277 1.020 -3.037 59.979 69.516 -99.200 -91.000 PHE 282 1.000 3.906 49.024 69.168 -99.200 -91.000 PHE 286 1.000 7.079 58.696 66.800 -99.200 -91.000 PHE 288 1.000 1.757 58.112 64.949 -99.200 -91.000 PHE 290 1.000 -7.092 53.664 63.767 -99.200 -91.000 PHE 298 1.000 -1.311 54.844 47.590 -99.200 -91.000 PHE 299 1.000 1.903 52.207 50.023 -99.200 -91.000 PHE 312 1.000 12.631 53.899 43.010 -99.200 -91.000 PHE 328 1.000 7.624 69.764 68.666 -99.200 -91.000 PHE 329 1.000 9.068 63.012 66.672 -99.200 -91.000 TYR 332 0.840 3.756 67.363 72.613 -99.200 -91.000 PHE 337 1.000 13.425 63.384 77.305 -99.200 -91.000 PHE 350 1.000 20.371 56.401 77.428 -99.200 -91.000 HIS 360 0.900 7.545 47.009 66.885 -99.200 -91.000 TYR 373 0.840 22.458 56.507 69.215 -99.200 -91.000 TRP 376 1.040 29.749 52.554 78.145 -99.200 -91.000 TRP6 376 1.020 28.896 52.305 80.364 -99.200 -91.000 HIS 396 0.900 13.897 53.066 65.100 -99.200 -91.000 HIS 404 0.900 17.126 51.289 53.332 -99.200 -91.000 PHE 405 1.000 12.637 57.641 49.220 -99.200 -91.000 TYR 409 0.840 14.037 58.435 43.723 -99.200 -91.000 PHE 412 1.000 16.983 50.778 40.464 -99.200 -91.000 TYR 417 0.840 20.127 68.611 43.033 -99.200 -91.000 TYR 419 0.840 16.505 69.732 53.644 -99.200 -91.000 PHE 420 1.000 22.277 67.843 60.024 -99.200 -91.000 PHE 421 1.000 16.364 74.683 59.009 -99.200 -91.000 HIS 423 0.900 19.382 79.921 62.082 -99.200 -91.000 TRP 430 1.040 8.147 74.486 70.514 -99.200 -91.000 TRP6 430 1.020 6.755 73.215 71.947 -99.200 -91.000 TRP 433 1.040 14.476 70.550 76.737 -99.200 -91.000 TRP6 433 1.020 13.717 68.614 75.584 -99.200 -91.000 HIS 438 0.900 9.274 66.304 62.896 -99.200 -91.000 TYR 440 0.840 9.070 74.900 65.376 -99.200 -91.000 PHE 444 1.000 14.117 79.821 59.068 -99.200 -91.000 PHE 446 1.000 4.661 76.428 53.203 -99.200 -91.000 TYR 456 0.840 11.047 84.005 61.750 -99.200 -91.000 HIS 469 0.900 15.763 81.556 43.313 -99.200 -91.000 TYR 470 0.840 19.635 76.710 47.984 -99.200 -91.000 TRP 471 1.040 11.671 73.483 49.596 -99.200 -91.000 TRP6 471 1.020 13.841 73.129 50.501 -99.200 -91.000 PHE 474 1.000 13.786 69.284 43.076 -99.200 -91.000 HIS 484 0.900 24.813 79.605 32.399 -99.200 -91.000 TRP 490 1.040 21.983 70.947 47.650 -99.200 -91.000 TRP6 490 1.020 19.855 71.585 48.461 -99.200 -91.000 PHE 493 1.000 23.009 60.789 48.352 -99.200 -91.000 PHE 500 1.000 25.360 66.050 54.717 -99.200 -91.000 HIS 511 0.900 29.304 69.236 56.362 -99.200 -91.000 PHE 521 1.000 22.634 50.412 66.392 -99.200 -91.000 TRP 522 1.040 19.571 53.773 64.563 -99.200 -91.000 TRP6 522 1.020 18.082 52.916 66.203 -99.200 -91.000 PHE 525 1.000 25.091 44.948 65.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfpA1 ASP 2 HA -0.12 -0.13 0.16 -0.75 4.63 3.79 2dfpA1 ASP 2 HB2 -0.13 -0.03 0.02 -0.04 2.71 2.53 2dfpA1 ASP 2 HB3 -0.28 -0.01 0.05 -0.04 2.70 2.42 2dfpA1 HIS 3 H -0.06 0.03 -0.00 -0.55 8.41 7.83 2dfpA1 HIS 3 HA 0.02 0.00 0.36 -0.75 4.63 4.26 2dfpA1 HIS 3 HB2 0.01 0.12 0.48 -0.04 3.26 3.84 2dfpA1 HIS 3 HB3 0.01 -0.06 0.08 -0.04 3.20 3.19 2dfpA1 HIS 3 HD2 0.00 -0.01 0.06 -0.04 6.97 6.97 2dfpA1 HIS 3 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2dfpA1 SER 4 H 0.11 0.38 0.21 -0.55 8.46 8.62 2dfpA1 SER 4 HA 0.07 0.08 0.46 -0.75 4.49 4.33 2dfpA1 SER 4 HB2 0.05 0.12 0.15 -0.04 3.95 4.23 2dfpA1 SER 4 HB3 0.05 -0.01 -0.27 -0.04 3.93 3.67 2dfpA1 GLU 5 H 0.06 0.15 0.14 -0.55 8.60 8.40 2dfpA1 GLU 5 HA 0.11 0.18 0.30 -0.75 4.29 4.11 2dfpA1 GLU 5 HB2 0.07 -0.00 0.15 -0.04 2.09 2.27 2dfpA1 GLU 5 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 2dfpA1 GLU 5 HG2 0.13 0.03 -0.09 -0.04 2.34 2.37 2dfpA1 GLU 5 HG3 0.12 0.06 0.14 -0.04 2.34 2.62 2dfpA1 LEU 6 H 0.07 -0.00 -0.34 -0.55 8.37 7.56 2dfpA1 LEU 6 HA 0.10 0.21 0.65 -0.75 4.35 4.55 2dfpA1 LEU 6 HB2 0.01 0.01 -0.09 -0.04 1.64 1.53 2dfpA1 LEU 6 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.43 2dfpA1 LEU 6 HG -0.00 -0.08 -0.14 -0.04 1.64 1.38 2dfpA1 LEU 6 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.70 2dfpA1 LEU 6 HD23 -0.14 0.02 -0.26 -0.04 0.89 0.48 2dfpA1 LEU 7 H 0.13 0.50 -0.19 -0.55 8.37 8.26 2dfpA1 LEU 7 HA 0.19 0.31 1.07 -0.75 4.35 5.17 2dfpA1 LEU 7 HB2 0.08 -0.09 -0.02 -0.04 1.64 1.56 2dfpA1 LEU 7 HB3 0.07 -0.08 0.18 -0.04 1.64 1.77 2dfpA1 LEU 7 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 2dfpA1 LEU 7 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2dfpA1 LEU 7 HD23 0.11 0.06 -0.08 -0.04 0.89 0.94 2dfpA1 VAL 8 H 0.16 0.68 0.34 -0.55 8.24 8.87 2dfpA1 VAL 8 HA -0.10 0.17 0.92 -0.75 4.13 4.36 2dfpA1 VAL 8 HB -0.53 -0.05 -0.00 -0.04 2.12 1.50 2dfpA1 VAL 8 HG13 -1.02 0.00 -0.28 -0.04 0.97 -0.37 2dfpA1 VAL 8 HG23 -0.37 0.01 -0.25 -0.04 0.95 0.30 2dfpA1 ASN 9 H -0.14 0.23 0.15 -0.55 8.53 8.21 2dfpA1 ASN 9 HA -0.06 0.11 0.96 -0.75 4.76 5.02 2dfpA1 ASN 9 HB2 -0.10 -0.05 0.00 -0.04 2.88 2.69 2dfpA1 ASN 9 HB3 -0.22 0.02 0.11 -0.04 2.79 2.65 2dfpA1 ASN 9 HD21 -0.17 0.00 -0.10 -0.04 7.03 6.72 2dfpA1 ASN 9 HD22 -0.21 -0.02 -0.08 -0.04 7.74 7.39 2dfpA1 THR 10 H -0.09 0.59 0.19 -0.55 8.28 8.42 2dfpA1 THR 10 HA -0.45 0.22 0.94 -0.75 4.39 4.35 2dfpA1 THR 10 HB 0.04 0.01 0.10 -0.04 4.32 4.42 2dfpA1 THR 10 HG23 0.39 0.05 -0.19 -0.04 1.22 1.43 2dfpA1 LYS 11 H -0.16 0.24 0.15 -0.55 8.42 8.09 2dfpA1 LYS 11 HA -0.20 0.06 0.34 -0.75 4.32 3.77 2dfpA1 LYS 11 HB2 -0.13 0.03 0.03 -0.04 1.87 1.76 2dfpA1 LYS 11 HB3 -0.09 0.01 0.12 -0.04 1.79 1.78 2dfpA1 LYS 11 HG2 -0.06 -0.03 0.07 -0.04 1.46 1.40 2dfpA1 LYS 11 HG3 0.05 -0.02 0.13 -0.04 1.46 1.58 2dfpA1 LYS 11 HD2 -0.05 0.07 0.02 -0.04 1.69 1.69 2dfpA1 LYS 11 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 2dfpA1 LYS 11 HE2 0.04 -0.09 0.05 -0.04 2.99 2.96 2dfpA1 LYS 11 HE3 0.26 -0.03 0.09 -0.04 2.99 3.27 2dfpA1 SER 12 H -0.13 -0.01 -0.67 -0.55 8.46 7.11 2dfpA1 SER 12 HA -0.30 0.21 0.90 -0.75 4.49 4.54 2dfpA1 SER 12 HB2 0.23 -0.03 -0.05 -0.04 3.95 4.06 2dfpA1 SER 12 HB3 -0.63 0.01 -0.02 -0.04 3.93 3.25 2dfpA1 GLY 13 H -0.34 0.48 -0.03 -0.55 8.43 8.00 2dfpA1 GLY 13 HA2 -0.40 0.01 0.37 -0.51 4.01 3.47 2dfpA1 GLY 13 HA3 -1.35 0.26 0.86 -0.51 4.01 3.27 2dfpA1 LYS 14 H 0.16 0.25 0.22 -0.55 8.42 8.50 2dfpA1 LYS 14 HA 0.15 0.18 0.90 -0.75 4.32 4.80 2dfpA1 LYS 14 HB2 0.21 0.10 0.11 -0.04 1.87 2.24 2dfpA1 LYS 14 HB3 0.15 0.00 0.01 -0.04 1.79 1.90 2dfpA1 LYS 14 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2dfpA1 LYS 14 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 2dfpA1 LYS 14 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2dfpA1 LYS 14 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2dfpA1 LYS 14 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.86 2dfpA1 LYS 14 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2dfpA1 VAL 15 H 0.27 0.73 0.46 -0.55 8.24 9.15 2dfpA1 VAL 15 HA 0.45 0.17 1.05 -0.75 4.13 5.05 2dfpA1 VAL 15 HB 0.49 0.02 -0.04 -0.04 2.12 2.55 2dfpA1 VAL 15 HG13 0.57 0.01 -0.23 -0.04 0.97 1.28 2dfpA1 VAL 15 HG23 0.47 0.02 -0.08 -0.04 0.95 1.31 2dfpA1 MET 16 H 0.28 0.60 0.33 -0.55 8.47 9.13 2dfpA1 MET 16 HA 0.21 0.26 1.00 -0.75 4.52 5.23 2dfpA1 MET 16 HB2 0.10 -0.07 -0.07 -0.04 2.15 2.08 2dfpA1 MET 16 HB3 0.07 -0.06 0.18 -0.04 2.03 2.18 2dfpA1 MET 16 HG2 0.02 -0.08 -0.04 -0.04 2.63 2.48 2dfpA1 MET 16 HG3 0.01 0.21 -0.15 -0.04 2.56 2.58 2dfpA1 MET 16 HE3 0.04 -0.02 -0.10 -0.04 2.10 1.99 2dfpA1 GLY 17 H 0.05 0.84 0.35 -0.55 8.43 9.12 2dfpA1 GLY 17 HA2 -0.35 0.23 0.64 -0.51 4.01 4.02 2dfpA1 GLY 17 HA3 -1.17 -0.05 0.41 -0.51 4.01 2.69 2dfpA1 THR 18 H -0.41 0.40 0.42 -0.55 8.28 8.14 2dfpA1 THR 18 HA -0.12 0.02 0.71 -0.75 4.39 4.25 2dfpA1 THR 18 HB -0.14 0.04 -0.13 -0.04 4.32 4.04 2dfpA1 THR 18 HG23 -0.15 0.05 -0.11 -0.04 1.22 0.97 2dfpA1 ARG 19 H -0.06 0.10 0.17 -0.55 8.46 8.13 2dfpA1 ARG 19 HA -0.01 0.22 0.80 -0.75 4.34 4.60 2dfpA1 ARG 19 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2dfpA1 ARG 19 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 2dfpA1 ARG 19 HG2 0.08 -0.03 -0.14 -0.04 1.67 1.55 2dfpA1 ARG 19 HG3 0.08 0.15 0.01 -0.04 1.67 1.87 2dfpA1 ARG 19 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2dfpA1 ARG 19 HD3 -0.10 -0.04 -0.05 -0.04 3.22 3.00 2dfpA1 VAL 20 H 0.06 0.81 0.41 -0.55 8.24 8.97 2dfpA1 VAL 20 HA 0.03 0.23 1.05 -0.75 4.13 4.69 2dfpA1 VAL 20 HB 0.02 0.03 0.05 -0.04 2.12 2.17 2dfpA1 VAL 20 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.69 2dfpA1 VAL 20 HG23 0.13 -0.00 -0.22 -0.04 0.95 0.82 2dfpA1 PRO 21 HA -0.54 0.32 0.74 -0.51 4.44 4.45 2dfpA1 PRO 21 HB2 -0.20 -0.06 0.02 -0.04 2.28 1.99 2dfpA1 PRO 21 HB3 -0.24 0.04 0.09 -0.04 2.02 1.86 2dfpA1 PRO 21 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 2dfpA1 PRO 21 HG3 -0.04 0.02 0.07 -0.04 2.03 2.05 2dfpA1 PRO 21 HD2 -0.01 0.11 0.26 -0.04 3.68 3.99 2dfpA1 PRO 21 HD3 0.04 0.17 0.13 -0.04 3.65 3.95 2dfpA1 VAL 22 H -0.37 0.53 0.03 -0.55 8.24 7.89 2dfpA1 VAL 22 HA -0.24 0.10 0.61 -0.75 4.13 3.85 2dfpA1 VAL 22 HB -0.73 0.03 -0.19 -0.04 2.12 1.19 2dfpA1 VAL 22 HG13 -0.34 0.03 -0.27 -0.04 0.97 0.35 2dfpA1 VAL 22 HG23 -0.16 0.05 -0.47 -0.04 0.95 0.33 2dfpA1 LEU 23 H -0.04 0.13 0.03 -0.55 8.37 7.95 2dfpA1 LEU 23 HA -0.05 -0.01 0.34 -0.75 4.35 3.88 2dfpA1 LEU 23 HB2 -0.27 0.13 -0.16 -0.04 1.64 1.30 2dfpA1 LEU 23 HB3 -0.01 0.03 0.17 -0.04 1.64 1.79 2dfpA1 LEU 23 HG 0.16 -0.07 -0.10 -0.04 1.64 1.58 2dfpA1 LEU 23 HD13 0.15 0.02 -0.04 -0.04 0.93 1.02 2dfpA1 LEU 23 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2dfpA1 SER 24 H -0.13 -0.01 -0.21 -0.55 8.46 7.57 2dfpA1 SER 24 HA -0.10 -0.05 0.30 -0.75 4.49 3.88 2dfpA1 SER 24 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 2dfpA1 SER 24 HB3 -0.03 -0.12 -0.33 -0.04 3.93 3.41 2dfpA1 SER 25 H -0.31 0.49 -0.33 -0.55 8.46 7.76 2dfpA1 SER 25 HA 0.04 0.13 0.76 -0.75 4.49 4.67 2dfpA1 SER 25 HB2 0.06 0.04 -0.04 -0.04 3.95 3.97 2dfpA1 SER 25 HB3 -0.35 0.07 0.05 -0.04 3.93 3.65 2dfpA1 HIS 26 H 0.14 0.35 0.24 -0.55 8.41 8.59 2dfpA1 HIS 26 HA -0.04 0.21 0.88 -0.75 4.63 4.92 2dfpA1 HIS 26 HB2 0.02 -0.04 -0.04 -0.04 3.26 3.16 2dfpA1 HIS 26 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 2dfpA1 HIS 26 HD2 -0.02 -0.01 -0.31 -0.04 6.97 6.59 2dfpA1 HIS 26 HE1 -0.01 -0.02 -0.14 -0.04 7.75 7.54 2dfpA1 ILE 27 H 0.10 0.64 0.37 -0.55 8.25 8.82 2dfpA1 ILE 27 HA 0.16 0.12 0.65 -0.75 4.18 4.36 2dfpA1 ILE 27 HB 0.22 0.20 0.09 -0.04 1.89 2.35 2dfpA1 ILE 27 HG12 0.11 -0.03 -0.15 -0.04 1.49 1.38 2dfpA1 ILE 27 HG13 0.23 0.07 -0.35 -0.04 1.21 1.12 2dfpA1 ILE 27 HG23 0.24 -0.03 -0.20 -0.04 0.93 0.90 2dfpA1 ILE 27 HD13 0.27 -0.02 -0.12 -0.04 0.88 0.96 2dfpA1 SER 28 H 0.17 0.61 0.24 -0.55 8.46 8.94 2dfpA1 SER 28 HA -0.03 0.15 0.92 -0.75 4.49 4.77 2dfpA1 SER 28 HB2 0.27 0.05 0.06 -0.04 3.95 4.29 2dfpA1 SER 28 HB3 -0.13 -0.03 0.03 -0.04 3.93 3.75 2dfpA1 ALA 29 H -0.31 0.44 0.39 -0.55 8.40 8.38 2dfpA1 ALA 29 HA -0.23 0.30 1.05 -0.75 4.34 4.71 2dfpA1 ALA 29 HB3 -0.32 -0.01 -0.06 -0.04 1.41 0.98 2dfpA1 PHE 30 H 0.03 0.69 0.30 -0.55 8.34 8.80 2dfpA1 PHE 30 HA -0.01 0.32 0.97 -0.75 4.62 5.15 2dfpA1 PHE 30 HB2 0.01 -0.05 0.19 -0.04 3.15 3.26 2dfpA1 PHE 30 HB3 0.16 0.03 -0.01 -0.04 3.06 3.20 2dfpA1 PHE 30 HD2 0.21 0.04 -0.17 -0.04 7.28 7.32 2dfpA1 PHE 30 HE2 0.19 0.11 -0.13 -0.04 7.38 7.51 2dfpA1 PHE 30 HZ 0.12 0.19 -0.04 -0.04 7.32 7.55 2dfpA1 LEU 31 H -0.06 0.67 0.00 -0.55 8.37 8.43 2dfpA1 LEU 31 HA -0.12 0.07 0.98 -0.75 4.35 4.52 2dfpA1 LEU 31 HB2 -0.15 0.05 -0.64 -0.04 1.64 0.86 2dfpA1 LEU 31 HB3 -0.14 -0.07 -0.30 -0.04 1.64 1.09 2dfpA1 LEU 31 HG -0.32 0.09 -0.40 -0.04 1.64 0.96 2dfpA1 LEU 31 HD13 -0.58 0.00 -0.32 -0.04 0.93 -0.01 2dfpA1 LEU 31 HD23 -0.68 0.01 -0.33 -0.04 0.89 -0.16 2dfpA1 GLY 32 H 0.06 0.10 0.05 -0.55 8.43 8.09 2dfpA1 GLY 32 HA2 0.06 -0.05 0.23 -0.51 4.01 3.74 2dfpA1 GLY 32 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2dfpA1 ILE 33 H -0.01 0.46 0.01 -0.55 8.25 8.16 2dfpA1 ILE 33 HA -0.42 0.15 0.51 -0.75 4.18 3.66 2dfpA1 ILE 33 HB -0.35 -0.05 -0.01 -0.04 1.89 1.43 2dfpA1 ILE 33 HG12 0.09 0.03 -0.19 -0.04 1.49 1.37 2dfpA1 ILE 33 HG13 0.03 -0.03 -0.33 -0.04 1.21 0.84 2dfpA1 ILE 33 HG23 -0.55 0.02 -0.24 -0.04 0.93 0.13 2dfpA1 ILE 33 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 2dfpA1 PRO 34 HA -0.83 0.17 0.70 -0.51 4.44 3.97 2dfpA1 PRO 34 HB2 -0.57 0.04 0.00 -0.04 2.28 1.72 2dfpA1 PRO 34 HB3 -0.61 -0.00 0.05 -0.04 2.02 1.42 2dfpA1 PRO 34 HG2 -0.78 0.03 0.06 -0.04 2.03 1.30 2dfpA1 PRO 34 HG3 -2.01 0.02 0.04 -0.04 2.03 0.03 2dfpA1 PRO 34 HD2 -1.56 0.05 0.17 -0.04 3.68 2.30 2dfpA1 PRO 34 HD3 -1.68 0.24 0.19 -0.04 3.65 2.35 2dfpA1 PHE 35 H -0.92 0.39 0.24 -0.55 8.34 7.50 2dfpA1 PHE 35 HA -0.37 0.22 0.89 -0.75 4.62 4.61 2dfpA1 PHE 35 HB2 -0.12 0.02 0.04 -0.04 3.15 3.04 2dfpA1 PHE 35 HB3 -0.60 0.01 -0.13 -0.04 3.06 2.30 2dfpA1 PHE 35 HD2 -0.16 -0.01 -0.31 -0.04 7.28 6.76 2dfpA1 PHE 35 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.24 2dfpA1 PHE 35 HZ 0.01 0.19 -0.05 -0.04 7.32 7.42 2dfpA1 ALA 36 H -0.57 0.24 0.14 -0.55 8.40 7.66 2dfpA1 ALA 36 HA -0.05 0.11 0.69 -0.75 4.34 4.33 2dfpA1 ALA 36 HB3 -0.22 -0.01 -0.05 -0.04 1.41 1.09 2dfpA1 GLU 37 H -0.06 0.52 0.03 -0.55 8.60 8.54 2dfpA1 GLU 37 HA -0.07 0.07 0.51 -0.75 4.29 4.05 2dfpA1 GLU 37 HB2 -0.03 -0.05 0.03 -0.04 2.09 2.00 2dfpA1 GLU 37 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 2dfpA1 GLU 37 HG2 0.01 0.27 -0.17 -0.04 2.34 2.40 2dfpA1 GLU 37 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2dfpA1 PRO 38 HA -0.12 0.05 0.48 -0.51 4.44 4.34 2dfpA1 PRO 38 HB2 -0.02 -0.04 0.13 -0.04 2.28 2.30 2dfpA1 PRO 38 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.93 2dfpA1 PRO 38 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2dfpA1 PRO 38 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2dfpA1 PRO 38 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 2dfpA1 PRO 38 HD3 -0.08 0.25 0.21 -0.04 3.65 3.99 2dfpA1 PRO 39 HA -0.05 0.15 0.39 -0.51 4.44 4.42 2dfpA1 PRO 39 HB2 -0.05 0.02 0.11 -0.04 2.28 2.32 2dfpA1 PRO 39 HB3 -0.05 0.09 0.05 -0.04 2.02 2.06 2dfpA1 PRO 39 HG2 -0.08 0.06 0.09 -0.04 2.03 2.06 2dfpA1 PRO 39 HG3 -0.07 -0.05 0.10 -0.04 2.03 1.97 2dfpA1 PRO 39 HD2 -0.10 -0.06 0.25 -0.04 3.68 3.73 2dfpA1 PRO 39 HD3 -0.14 0.25 0.24 -0.04 3.65 3.96 2dfpA1 VAL 40 H -0.04 0.51 -0.30 -0.55 8.24 7.85 2dfpA1 VAL 40 HA -0.07 0.22 0.82 -0.75 4.13 4.34 2dfpA1 VAL 40 HB -0.04 -0.07 0.08 -0.04 2.12 2.05 2dfpA1 VAL 40 HG13 -0.05 -0.02 -0.30 -0.04 0.97 0.56 2dfpA1 VAL 40 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 2dfpA1 GLY 41 H -0.05 0.14 0.15 -0.55 8.43 8.13 2dfpA1 GLY 41 HA2 -0.03 0.13 0.38 -0.51 4.01 3.99 2dfpA1 GLY 41 HA3 -0.02 0.00 0.47 -0.51 4.01 3.96 2dfpA1 ASN 42 H -0.00 0.12 0.23 -0.55 8.53 8.33 2dfpA1 ASN 42 HA 0.00 0.14 0.53 -0.75 4.76 4.68 2dfpA1 ASN 42 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 2dfpA1 ASN 42 HB3 0.02 0.02 0.13 -0.04 2.79 2.93 2dfpA1 ASN 42 HD21 0.03 -0.02 0.02 -0.04 7.03 7.03 2dfpA1 ASN 42 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2dfpA1 MET 43 H -0.03 0.41 -0.53 -0.55 8.47 7.77 2dfpA1 MET 43 HA -0.00 0.11 0.54 -0.75 4.52 4.42 2dfpA1 MET 43 HB2 -0.04 0.02 -0.19 -0.04 2.15 1.90 2dfpA1 MET 43 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.93 2dfpA1 MET 43 HG2 -0.01 -0.16 -0.06 -0.04 2.63 2.36 2dfpA1 MET 43 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 2dfpA1 MET 43 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 2dfpA1 ARG 44 H -0.10 0.28 -0.54 -0.55 8.46 7.55 2dfpA1 ARG 44 HA -0.20 0.09 0.40 -0.75 4.34 3.87 2dfpA1 ARG 44 HB2 -0.22 -0.07 0.10 -0.04 1.90 1.66 2dfpA1 ARG 44 HB3 -0.35 0.07 0.07 -0.04 1.80 1.55 2dfpA1 ARG 44 HG2 -1.84 -0.01 -0.17 -0.04 1.67 -0.40 2dfpA1 ARG 44 HG3 -0.92 -0.04 0.04 -0.04 1.67 0.71 2dfpA1 ARG 44 HD2 0.06 -0.13 0.02 -0.04 3.22 3.13 2dfpA1 ARG 44 HD3 -0.12 -0.05 0.07 -0.04 3.22 3.08 2dfpA1 PHE 45 H -0.15 0.15 0.23 -0.55 8.34 8.01 2dfpA1 PHE 45 HA -0.05 0.07 0.37 -0.75 4.62 4.25 2dfpA1 PHE 45 HB2 -0.03 0.32 0.18 -0.04 3.15 3.57 2dfpA1 PHE 45 HB3 -0.05 -0.15 0.15 -0.04 3.06 2.97 2dfpA1 PHE 45 HD2 -0.09 0.13 -0.09 -0.04 7.28 7.18 2dfpA1 PHE 45 HE2 -0.26 -0.10 -0.33 -0.04 7.38 6.64 2dfpA1 PHE 45 HZ -0.24 -0.01 -0.17 -0.04 7.32 6.85 2dfpA1 ARG 46 H 0.03 0.50 -0.58 -0.55 8.46 7.86 2dfpA1 ARG 46 HA 0.06 0.10 0.55 -0.75 4.34 4.30 2dfpA1 ARG 46 HB2 0.02 0.14 0.07 -0.04 1.90 2.09 2dfpA1 ARG 46 HB3 0.02 0.05 0.02 -0.04 1.80 1.85 2dfpA1 ARG 46 HG2 0.04 -0.01 0.13 -0.04 1.67 1.79 2dfpA1 ARG 46 HG3 0.06 0.12 0.04 -0.04 1.67 1.85 2dfpA1 ARG 46 HD2 0.03 0.25 0.10 -0.04 3.22 3.55 2dfpA1 ARG 46 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2dfpA1 ARG 47 H 0.03 0.07 0.13 -0.55 8.46 8.15 2dfpA1 ARG 47 HA 0.03 0.00 0.43 -0.75 4.34 4.05 2dfpA1 ARG 47 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 2dfpA1 ARG 47 HB3 0.04 -0.05 0.13 -0.04 1.80 1.87 2dfpA1 ARG 47 HG2 0.03 -0.07 0.05 -0.04 1.67 1.64 2dfpA1 ARG 47 HG3 0.03 0.20 -0.22 -0.04 1.67 1.64 2dfpA1 ARG 47 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 2dfpA1 ARG 47 HD3 0.03 -0.07 0.01 -0.04 3.22 3.16 2dfpA1 PRO 48 HA 0.00 0.12 0.48 -0.51 4.44 4.53 2dfpA1 PRO 48 HB2 0.06 0.06 -0.01 -0.04 2.28 2.34 2dfpA1 PRO 48 HB3 0.03 -0.02 0.07 -0.04 2.02 2.07 2dfpA1 PRO 48 HG2 0.09 0.04 -0.11 -0.04 2.03 2.01 2dfpA1 PRO 48 HG3 0.11 -0.02 -0.31 -0.04 2.03 1.76 2dfpA1 PRO 48 HD2 0.05 0.02 0.16 -0.04 3.68 3.87 2dfpA1 PRO 48 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 2dfpA1 GLU 49 H -0.00 0.15 0.18 -0.55 8.60 8.38 2dfpA1 GLU 49 HA 0.03 0.21 0.83 -0.75 4.29 4.62 2dfpA1 GLU 49 HB2 0.01 -0.12 0.03 -0.04 2.09 1.96 2dfpA1 GLU 49 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 2dfpA1 GLU 49 HG2 0.01 0.05 -0.18 -0.04 2.34 2.18 2dfpA1 GLU 49 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 2dfpA1 PRO 50 HA 0.11 0.17 0.42 -0.51 4.44 4.63 2dfpA1 PRO 50 HB2 0.07 0.02 -0.08 -0.04 2.28 2.25 2dfpA1 PRO 50 HB3 0.11 0.07 0.04 -0.04 2.02 2.20 2dfpA1 PRO 50 HG2 0.05 0.01 0.04 -0.04 2.03 2.10 2dfpA1 PRO 50 HG3 0.08 0.06 0.05 -0.04 2.03 2.17 2dfpA1 PRO 50 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 2dfpA1 PRO 50 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 2dfpA1 LYS 51 H 0.10 0.28 -0.19 -0.55 8.42 8.06 2dfpA1 LYS 51 HA 0.01 -0.04 0.05 -0.75 4.32 3.59 2dfpA1 LYS 51 HB2 -0.09 -0.11 -0.45 -0.04 1.87 1.18 2dfpA1 LYS 51 HB3 0.14 0.03 -0.20 -0.04 1.79 1.71 2dfpA1 LYS 51 HG2 0.16 0.03 -0.24 -0.04 1.46 1.37 2dfpA1 LYS 51 HG3 0.28 0.19 -0.64 -0.04 1.46 1.25 2dfpA1 LYS 51 HD2 0.05 -0.15 -0.07 -0.04 1.69 1.48 2dfpA1 LYS 51 HD3 -0.13 0.06 -0.18 -0.04 1.68 1.39 2dfpA1 LYS 51 HE2 -0.21 -0.02 -0.07 -0.04 2.99 2.65 2dfpA1 LYS 51 HE3 0.25 0.18 -0.06 -0.04 2.99 3.32 2dfpA1 LYS 52 H 0.08 0.01 0.08 -0.55 8.42 8.04 2dfpA1 LYS 52 HA 0.07 0.08 0.42 -0.75 4.32 4.14 2dfpA1 LYS 52 HB2 0.11 -0.09 0.10 -0.04 1.87 1.96 2dfpA1 LYS 52 HB3 0.09 0.10 -0.01 -0.04 1.79 1.92 2dfpA1 LYS 52 HG2 0.05 -0.01 0.03 -0.04 1.46 1.48 2dfpA1 LYS 52 HG3 0.05 0.05 0.03 -0.04 1.46 1.54 2dfpA1 LYS 52 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 2dfpA1 LYS 52 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 2dfpA1 LYS 52 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 2dfpA1 LYS 52 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 2dfpA1 PRO 53 HA -0.29 0.19 0.48 -0.51 4.44 4.32 2dfpA1 PRO 53 HB2 -0.11 -0.10 -0.00 -0.04 2.28 2.02 2dfpA1 PRO 53 HB3 -0.30 0.08 0.09 -0.04 2.02 1.85 2dfpA1 PRO 53 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.99 2dfpA1 PRO 53 HG3 -0.08 0.09 0.13 -0.04 2.03 2.13 2dfpA1 PRO 53 HD2 0.01 -0.00 0.17 -0.04 3.68 3.82 2dfpA1 PRO 53 HD3 0.02 0.13 0.24 -0.04 3.65 4.01 2dfpA1 TRP 54 H -0.87 0.52 0.35 -0.55 7.97 7.42 2dfpA1 TRP 54 HA 0.10 0.10 0.91 -0.75 4.62 4.98 2dfpA1 TRP 54 HB2 0.22 -0.01 0.10 -0.04 3.23 3.51 2dfpA1 TRP 54 HB3 0.24 0.03 0.01 -0.04 3.23 3.46 2dfpA1 TRP 54 HD1 0.21 0.14 -0.58 -0.04 7.22 6.94 2dfpA1 TRP 54 HE1 0.27 0.32 -0.04 -0.04 10.20 10.71 2dfpA1 TRP 54 HE3 0.02 0.10 -0.05 -0.04 7.59 7.62 2dfpA1 TRP 54 HZ2 0.18 -0.01 -0.40 -0.04 7.44 7.17 2dfpA1 TRP 54 HZ3 -0.13 0.03 -0.13 -0.04 7.13 6.86 2dfpA1 TRP 54 HH2 0.02 -0.02 -0.15 -0.04 7.19 7.00 2dfpA1 SER 55 H 0.28 0.10 0.18 -0.55 8.46 8.47 2dfpA1 SER 55 HA 0.06 0.19 0.89 -0.75 4.49 4.87 2dfpA1 SER 55 HB2 0.06 -0.06 0.13 -0.04 3.95 4.04 2dfpA1 SER 55 HB3 0.06 0.03 0.02 -0.04 3.93 3.99 2dfpA1 GLY 56 H 0.12 0.06 0.15 -0.55 8.43 8.21 2dfpA1 GLY 56 HA2 0.11 -0.02 0.34 -0.51 4.01 3.94 2dfpA1 GLY 56 HA3 0.16 0.15 0.62 -0.51 4.01 4.43 2dfpA1 VAL 57 H 0.10 0.13 0.14 -0.55 8.24 8.06 2dfpA1 VAL 57 HA 0.32 0.29 0.88 -0.75 4.13 4.87 2dfpA1 VAL 57 HB 0.06 -0.05 0.05 -0.04 2.12 2.14 2dfpA1 VAL 57 HG13 0.14 0.01 -0.31 -0.04 0.97 0.77 2dfpA1 VAL 57 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.81 2dfpA1 TRP 58 H 0.49 0.77 0.30 -0.55 7.97 8.98 2dfpA1 TRP 58 HA -0.25 0.04 0.61 -0.75 4.62 4.27 2dfpA1 TRP 58 HB2 -1.05 0.07 0.05 -0.04 3.23 2.26 2dfpA1 TRP 58 HB3 -0.08 -0.05 0.14 -0.04 3.23 3.20 2dfpA1 TRP 58 HD1 -0.11 -0.09 -0.56 -0.04 7.22 6.42 2dfpA1 TRP 58 HE1 -0.15 0.25 0.05 -0.04 10.20 10.30 2dfpA1 TRP 58 HE3 -1.41 0.02 -0.03 -0.04 7.59 6.12 2dfpA1 TRP 58 HZ2 -0.06 -0.01 0.03 -0.04 7.44 7.37 2dfpA1 TRP 58 HZ3 -0.27 -0.02 -0.00 -0.04 7.13 6.80 2dfpA1 TRP 58 HH2 -0.09 -0.06 0.01 -0.04 7.19 7.01 2dfpA1 ASN 59 H -0.77 0.14 0.18 -0.55 8.53 7.53 2dfpA1 ASN 59 HA -0.05 0.07 0.57 -0.75 4.76 4.60 2dfpA1 ASN 59 HB2 -0.24 0.01 0.14 -0.04 2.88 2.76 2dfpA1 ASN 59 HB3 -0.32 0.00 0.24 -0.04 2.79 2.67 2dfpA1 ASN 59 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.88 2dfpA1 ASN 59 HD22 -0.14 -0.01 0.03 -0.04 7.74 7.59 2dfpA1 ALA 60 H 0.11 0.67 0.35 -0.55 8.40 8.98 2dfpA1 ALA 60 HA 0.17 0.42 0.92 -0.75 4.34 5.10 2dfpA1 ALA 60 HB3 0.29 -0.05 -0.04 -0.04 1.41 1.57 2dfpA1 SER 61 H -0.04 0.12 -0.26 -0.55 8.46 7.73 2dfpA1 SER 61 HA -0.12 0.23 0.87 -0.75 4.49 4.72 2dfpA1 SER 61 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.82 2dfpA1 SER 61 HB3 -0.07 0.12 -0.09 -0.04 3.93 3.85 2dfpA1 THR 62 H -0.06 0.25 -0.00 -0.55 8.28 7.92 2dfpA1 THR 62 HA -0.14 0.17 0.83 -0.75 4.39 4.50 2dfpA1 THR 62 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 2dfpA1 THR 62 HG23 -0.07 -0.01 -0.27 -0.04 1.22 0.84 2dfpA1 TYR 63 H -0.00 0.07 0.05 -0.55 8.29 7.86 2dfpA1 TYR 63 HA -0.03 0.01 0.27 -0.75 4.56 4.05 2dfpA1 TYR 63 HB2 -0.02 -0.05 0.08 -0.04 3.06 3.03 2dfpA1 TYR 63 HB3 -0.01 0.12 -0.05 -0.04 2.98 3.00 2dfpA1 TYR 63 HD2 0.02 0.00 -0.03 -0.04 7.15 7.11 2dfpA1 TYR 63 HE2 0.17 -0.00 -0.07 -0.04 6.85 6.90 2dfpA1 PRO 64 HA -0.19 0.14 0.56 -0.51 4.44 4.44 2dfpA1 PRO 64 HB2 -0.29 0.10 0.03 -0.04 2.28 2.09 2dfpA1 PRO 64 HB3 -0.48 0.05 0.04 -0.04 2.02 1.59 2dfpA1 PRO 64 HG2 0.06 0.05 -0.12 -0.04 2.03 1.98 2dfpA1 PRO 64 HG3 0.14 0.01 -0.11 -0.04 2.03 2.03 2dfpA1 PRO 64 HD2 0.28 0.01 0.09 -0.04 3.68 4.01 2dfpA1 PRO 64 HD3 0.14 0.06 0.08 -0.04 3.65 3.88 2dfpA1 ASN 65 H -0.19 0.11 0.10 -0.55 8.53 8.01 2dfpA1 ASN 65 HA -0.05 0.03 0.54 -0.75 4.76 4.53 2dfpA1 ASN 65 HB2 -0.03 0.10 -0.01 -0.04 2.88 2.91 2dfpA1 ASN 65 HB3 -0.04 0.12 -0.03 -0.04 2.79 2.80 2dfpA1 ASN 65 HD21 -0.05 -0.06 -0.02 -0.04 7.03 6.86 2dfpA1 ASN 65 HD22 -0.03 0.20 0.01 -0.04 7.74 7.88 2dfpA1 ASN 66 H -0.05 0.48 0.11 -0.55 8.53 8.53 2dfpA1 ASN 66 HA -0.03 0.10 0.73 -0.75 4.76 4.81 2dfpA1 ASN 66 HB2 -0.06 0.04 -0.06 -0.04 2.88 2.75 2dfpA1 ASN 66 HB3 -0.09 0.08 0.07 -0.04 2.79 2.81 2dfpA1 ASN 66 HD21 -0.13 -0.08 -0.11 -0.04 7.03 6.67 2dfpA1 ASN 66 HD22 -0.06 0.12 -0.10 -0.04 7.74 7.66 2dfpA1 CYS 67 H -0.04 0.14 0.13 -0.55 8.50 8.19 2dfpA1 CYS 67 HA -0.08 0.27 0.42 -0.75 4.58 4.44 2dfpA1 CYS 67 HB2 -0.02 0.07 0.02 -0.04 2.97 2.99 2dfpA1 CYS 67 HB3 -0.06 -0.05 0.02 -0.04 2.97 2.84 2dfpA1 GLN 68 H -0.27 0.12 -0.01 -0.55 8.47 7.76 2dfpA1 GLN 68 HA -0.11 0.01 0.37 -0.75 4.36 3.87 2dfpA1 GLN 68 HB2 -1.07 0.00 0.08 -0.04 2.15 1.11 2dfpA1 GLN 68 HB3 -0.34 -0.01 -0.09 -0.04 2.02 1.54 2dfpA1 GLN 68 HG2 -0.30 -0.03 -0.29 -0.04 2.40 1.73 2dfpA1 GLN 68 HG3 -0.52 -0.00 -0.04 -0.04 2.39 1.78 2dfpA1 GLN 68 HE21 -0.07 0.06 -0.08 -0.04 6.97 6.84 2dfpA1 GLN 68 HE22 -0.13 -0.11 -0.07 -0.04 7.69 7.34 2dfpA1 GLN 69 H 0.04 0.21 0.20 -0.55 8.47 8.37 2dfpA1 GLN 69 HA 0.24 0.06 0.62 -0.75 4.36 4.53 2dfpA1 GLN 69 HB2 0.19 0.12 0.22 -0.04 2.15 2.64 2dfpA1 GLN 69 HB3 0.09 0.06 -0.27 -0.04 2.02 1.86 2dfpA1 GLN 69 HG2 0.01 0.05 -0.00 -0.04 2.40 2.41 2dfpA1 GLN 69 HG3 0.06 0.02 -0.18 -0.04 2.39 2.25 2dfpA1 GLN 69 HE21 -0.14 0.32 -0.01 -0.04 6.97 7.10 2dfpA1 GLN 69 HE22 -0.05 0.52 -0.03 -0.04 7.69 8.08 2dfpA1 TYR 70 H 0.49 0.25 0.21 -0.55 8.29 8.69 2dfpA1 TYR 70 HA 0.28 0.03 0.46 -0.75 4.56 4.57 2dfpA1 TYR 70 HB2 0.59 0.01 0.12 -0.04 3.06 3.74 2dfpA1 TYR 70 HB3 0.66 0.02 0.10 -0.04 2.98 3.73 2dfpA1 TYR 70 HD2 0.48 -0.01 -0.15 -0.04 7.15 7.42 2dfpA1 TYR 70 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.71 2dfpA1 VAL 71 H -0.40 0.16 0.18 -0.55 8.24 7.63 2dfpA1 VAL 71 HA -0.05 0.17 0.92 -0.75 4.13 4.42 2dfpA1 VAL 71 HB -0.12 -0.04 0.09 -0.04 2.12 2.01 2dfpA1 VAL 71 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 2dfpA1 VAL 71 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.89 2dfpA1 ASP 72 H 0.03 0.17 0.08 -0.55 8.40 8.13 2dfpA1 ASP 72 HA 0.07 0.05 0.50 -0.75 4.63 4.50 2dfpA1 ASP 72 HB2 0.23 0.07 0.05 -0.04 2.71 3.02 2dfpA1 ASP 72 HB3 0.21 0.05 0.10 -0.04 2.70 3.01 2dfpA1 GLU 73 H 0.04 0.19 0.17 -0.55 8.60 8.45 2dfpA1 GLU 73 HA 0.06 0.19 0.81 -0.75 4.29 4.59 2dfpA1 GLU 73 HB2 -0.01 0.05 0.03 -0.04 2.09 2.11 2dfpA1 GLU 73 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 2dfpA1 GLU 73 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2dfpA1 GLU 73 HG3 -0.06 0.07 -0.45 -0.04 2.34 1.85 2dfpA1 GLN 74 H 0.08 0.06 -0.01 -0.55 8.47 8.05 2dfpA1 GLN 74 HA -0.25 0.12 0.47 -0.75 4.36 3.94 2dfpA1 GLN 74 HB2 -0.09 -0.07 0.08 -0.04 2.15 2.03 2dfpA1 GLN 74 HB3 -1.54 0.02 -0.05 -0.04 2.02 0.41 2dfpA1 GLN 74 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 2dfpA1 GLN 74 HG3 -0.35 0.07 0.04 -0.04 2.39 2.11 2dfpA1 GLN 74 HE21 -0.09 0.01 0.04 -0.04 6.97 6.88 2dfpA1 GLN 74 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.61 2dfpA1 PHE 75 H 0.11 0.02 -0.49 -0.55 8.34 7.44 2dfpA1 PHE 75 HA 0.06 0.28 0.82 -0.75 4.62 5.02 2dfpA1 PHE 75 HB2 0.32 -0.10 0.09 -0.04 3.15 3.42 2dfpA1 PHE 75 HB3 0.03 0.01 0.04 -0.04 3.06 3.09 2dfpA1 PHE 75 HD2 0.25 0.01 -0.06 -0.04 7.28 7.43 2dfpA1 PHE 75 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.30 2dfpA1 PHE 75 HZ -0.04 0.05 -0.06 -0.04 7.32 7.22 2dfpA1 PRO 76 HA 0.09 -0.00 0.41 -0.51 4.44 4.43 2dfpA1 PRO 76 HB2 0.05 0.00 0.11 -0.04 2.28 2.41 2dfpA1 PRO 76 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2dfpA1 PRO 76 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 2dfpA1 PRO 76 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 2dfpA1 PRO 76 HD2 0.06 0.07 0.09 -0.04 3.68 3.86 2dfpA1 PRO 76 HD3 0.00 0.34 -0.49 -0.04 3.65 3.46 2dfpA1 GLY 77 H 0.08 0.14 0.15 -0.55 8.43 8.26 2dfpA1 GLY 77 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2dfpA1 GLY 77 HA3 0.06 0.14 0.49 -0.51 4.01 4.19 2dfpA1 PHE 78 H 0.28 0.61 -0.48 -0.55 8.34 8.20 2dfpA1 PHE 78 HA -0.09 0.06 0.52 -0.75 4.62 4.35 2dfpA1 PHE 78 HB2 -0.02 0.09 0.02 -0.04 3.15 3.20 2dfpA1 PHE 78 HB3 0.08 0.03 0.15 -0.04 3.06 3.28 2dfpA1 PHE 78 HD2 -0.34 0.03 -0.01 -0.04 7.28 6.92 2dfpA1 PHE 78 HE2 -2.04 0.09 -0.05 -0.04 7.38 5.34 2dfpA1 PHE 78 HZ -1.08 0.16 -0.37 -0.04 7.32 6.00 2dfpA1 SER 79 H -0.34 0.23 0.25 -0.55 8.46 8.05 2dfpA1 SER 79 HA -0.21 0.08 0.32 -0.75 4.49 3.93 2dfpA1 SER 79 HB2 -0.23 0.03 0.07 -0.04 3.95 3.77 2dfpA1 SER 79 HB3 -0.21 0.10 0.16 -0.04 3.93 3.94 2dfpA1 GLY 80 H -1.97 0.11 -0.21 -0.55 8.43 5.81 2dfpA1 GLY 80 HA2 -0.18 0.06 0.30 -0.51 4.01 3.68 2dfpA1 GLY 80 HA3 -1.43 0.03 0.20 -0.51 4.01 2.30 2dfpA1 SER 81 H -0.00 0.25 -0.34 -0.55 8.46 7.82 2dfpA1 SER 81 HA 1.01 0.19 0.83 -0.75 4.49 5.77 2dfpA1 SER 81 HB2 0.72 -0.02 -0.02 -0.04 3.95 4.58 2dfpA1 SER 81 HB3 1.23 -0.02 -0.04 -0.04 3.93 5.06 2dfpA1 GLU 82 H 0.07 0.42 -0.01 -0.55 8.60 8.53 2dfpA1 GLU 82 HA 0.12 0.09 0.42 -0.75 4.29 4.16 2dfpA1 GLU 82 HB2 0.01 0.17 -0.02 -0.04 2.09 2.20 2dfpA1 GLU 82 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 2dfpA1 GLU 82 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 2dfpA1 GLU 82 HG3 0.11 0.02 -0.05 -0.04 2.34 2.37 2dfpA1 MET 83 H -0.16 0.45 -0.23 -0.55 8.47 7.98 2dfpA1 MET 83 HA -0.30 0.06 0.39 -0.75 4.52 3.92 2dfpA1 MET 83 HB2 -0.60 -0.11 0.09 -0.04 2.15 1.49 2dfpA1 MET 83 HB3 -0.35 0.06 0.08 -0.04 2.03 1.78 2dfpA1 MET 83 HG2 -0.43 0.11 -0.19 -0.04 2.63 2.07 2dfpA1 MET 83 HG3 -2.02 -0.00 -0.39 -0.04 2.56 0.11 2dfpA1 MET 83 HE3 -0.98 -0.03 -0.07 -0.04 2.10 0.99 2dfpA1 TRP 84 H 0.04 0.24 -0.70 -0.55 7.97 7.00 2dfpA1 TRP 84 HA -0.14 0.10 0.81 -0.75 4.62 4.64 2dfpA1 TRP 84 HB2 0.02 0.13 0.01 -0.04 3.23 3.35 2dfpA1 TRP 84 HB3 -0.06 -0.07 0.06 -0.04 3.23 3.12 2dfpA1 TRP 84 HD1 0.27 0.07 0.07 -0.04 7.22 7.59 2dfpA1 TRP 84 HE1 0.59 0.05 0.02 -0.04 10.20 10.82 2dfpA1 TRP 84 HE3 -0.12 0.03 -0.00 -0.04 7.59 7.46 2dfpA1 TRP 84 HZ2 -0.75 -0.05 -0.11 -0.04 7.44 6.49 2dfpA1 TRP 84 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.02 2dfpA1 TRP 84 HH2 -0.27 0.03 0.00 -0.04 7.19 6.91 2dfpA1 ASN 85 H 0.06 0.22 -0.11 -0.55 8.53 8.16 2dfpA1 ASN 85 HA 0.06 0.05 0.57 -0.75 4.76 4.69 2dfpA1 ASN 85 HB2 0.02 0.10 0.13 -0.04 2.88 3.09 2dfpA1 ASN 85 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 2dfpA1 ASN 85 HD21 0.11 0.46 0.08 -0.04 7.03 7.64 2dfpA1 ASN 85 HD22 0.07 -0.06 0.02 -0.04 7.74 7.73 2dfpA1 PRO 86 HA -0.08 -0.05 0.36 -0.51 4.44 4.16 2dfpA1 PRO 86 HB2 -0.04 0.04 0.06 -0.04 2.28 2.30 2dfpA1 PRO 86 HB3 -0.05 0.03 0.02 -0.04 2.02 1.97 2dfpA1 PRO 86 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 2dfpA1 PRO 86 HG3 -0.04 0.06 0.02 -0.04 2.03 2.02 2dfpA1 PRO 86 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 2dfpA1 PRO 86 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 2dfpA1 ASN 87 H -0.10 0.06 0.08 -0.55 8.53 8.01 2dfpA1 ASN 87 HA -0.06 0.20 0.78 -0.75 4.76 4.94 2dfpA1 ASN 87 HB2 -0.07 -0.02 0.11 -0.04 2.88 2.86 2dfpA1 ASN 87 HB3 -0.10 0.07 -0.06 -0.04 2.79 2.66 2dfpA1 ASN 87 HD21 -0.20 0.52 -0.18 -0.04 7.03 7.12 2dfpA1 ASN 87 HD22 -0.10 -0.08 -0.02 -0.04 7.74 7.50 2dfpA1 ARG 88 H -0.06 0.12 -0.15 -0.55 8.46 7.81 2dfpA1 ARG 88 HA -0.03 0.20 0.77 -0.75 4.34 4.53 2dfpA1 ARG 88 HB2 -0.06 -0.11 -0.05 -0.04 1.90 1.64 2dfpA1 ARG 88 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 2dfpA1 ARG 88 HG2 -0.09 -0.20 -0.45 -0.04 1.67 0.88 2dfpA1 ARG 88 HG3 -0.06 0.24 -0.13 -0.04 1.67 1.68 2dfpA1 ARG 88 HD2 0.07 0.05 -0.14 -0.04 3.22 3.17 2dfpA1 ARG 88 HD3 0.00 -0.07 0.02 -0.04 3.22 3.14 2dfpA1 GLU 89 H -0.03 0.14 0.08 -0.55 8.60 8.24 2dfpA1 GLU 89 HA -0.03 0.05 0.44 -0.75 4.29 3.99 2dfpA1 GLU 89 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2dfpA1 GLU 89 HB3 -0.04 0.06 -0.12 -0.04 1.99 1.85 2dfpA1 GLU 89 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2dfpA1 GLU 89 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.33 2dfpA1 MET 90 H -0.04 0.08 0.18 -0.55 8.47 8.15 2dfpA1 MET 90 HA -0.05 0.34 0.73 -0.75 4.52 4.78 2dfpA1 MET 90 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.08 2dfpA1 MET 90 HB3 -0.07 -0.08 -0.17 -0.04 2.03 1.67 2dfpA1 MET 90 HG2 -0.04 0.12 -0.19 -0.04 2.63 2.47 2dfpA1 MET 90 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.46 2dfpA1 MET 90 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2dfpA1 SER 91 H -0.08 0.79 0.20 -0.55 8.46 8.82 2dfpA1 SER 91 HA -0.09 0.05 0.63 -0.75 4.49 4.33 2dfpA1 SER 91 HB2 -0.04 0.12 -0.28 -0.04 3.95 3.71 2dfpA1 SER 91 HB3 -0.03 0.17 -0.22 -0.04 3.93 3.81 2dfpA1 GLU 92 H -0.12 0.18 0.12 -0.55 8.60 8.23 2dfpA1 GLU 92 HA -0.24 0.04 0.51 -0.75 4.29 3.85 2dfpA1 GLU 92 HB2 -0.11 -0.03 0.11 -0.04 2.09 2.01 2dfpA1 GLU 92 HB3 -0.13 0.16 -0.01 -0.04 1.99 1.97 2dfpA1 GLU 92 HG2 -0.52 -0.02 0.09 -0.04 2.34 1.85 2dfpA1 GLU 92 HG3 -0.26 -0.07 0.10 -0.04 2.34 2.07 2dfpA1 ASP 93 H -0.04 0.03 -0.38 -0.55 8.40 7.46 2dfpA1 ASP 93 HA -0.03 0.08 0.51 -0.75 4.63 4.44 2dfpA1 ASP 93 HB2 0.00 -0.03 0.02 -0.04 2.71 2.67 2dfpA1 ASP 93 HB3 0.03 -0.02 0.12 -0.04 2.70 2.79 2dfpA1 CYS 94 H -0.04 0.28 -0.02 -0.55 8.50 8.18 2dfpA1 CYS 94 HA 0.26 0.21 0.68 -0.75 4.58 4.98 2dfpA1 CYS 94 HB2 0.05 -0.04 -0.14 -0.04 2.97 2.80 2dfpA1 CYS 94 HB3 0.00 0.20 -0.64 -0.04 2.97 2.48 2dfpA1 LEU 95 H -0.29 0.10 -0.05 -0.55 8.37 7.59 2dfpA1 LEU 95 HA -0.25 0.14 0.65 -0.75 4.35 4.13 2dfpA1 LEU 95 HB2 -0.65 0.06 0.11 -0.04 1.64 1.12 2dfpA1 LEU 95 HB3 -1.16 0.04 0.02 -0.04 1.64 0.50 2dfpA1 LEU 95 HG -0.18 -0.11 -0.01 -0.04 1.64 1.29 2dfpA1 LEU 95 HD13 -0.13 0.06 0.01 -0.04 0.93 0.83 2dfpA1 LEU 95 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 2dfpA1 TYR 96 H 0.09 0.40 0.13 -0.55 8.29 8.37 2dfpA1 TYR 96 HA -0.20 0.24 0.89 -0.75 4.56 4.73 2dfpA1 TYR 96 HB2 0.01 -0.04 -0.17 -0.04 3.06 2.81 2dfpA1 TYR 96 HB3 -0.06 -0.03 -0.22 -0.04 2.98 2.64 2dfpA1 TYR 96 HD2 -0.14 0.09 -0.73 -0.04 7.15 6.33 2dfpA1 TYR 96 HE2 -0.06 0.05 -0.29 -0.04 6.85 6.51 2dfpA1 LEU 97 H 0.06 0.61 0.29 -0.55 8.37 8.78 2dfpA1 LEU 97 HA 0.18 0.29 0.99 -0.75 4.35 5.06 2dfpA1 LEU 97 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 2dfpA1 LEU 97 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.49 2dfpA1 LEU 97 HG -0.23 0.12 -0.06 -0.04 1.64 1.43 2dfpA1 LEU 97 HD13 -0.39 -0.01 -0.29 -0.04 0.93 0.20 2dfpA1 LEU 97 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.37 2dfpA1 ASN 98 H 0.12 0.57 0.45 -0.55 8.53 9.13 2dfpA1 ASN 98 HA -0.09 0.24 1.08 -0.75 4.76 5.23 2dfpA1 ASN 98 HB2 0.05 -0.02 0.06 -0.04 2.88 2.93 2dfpA1 ASN 98 HB3 -0.46 0.01 0.03 -0.04 2.79 2.33 2dfpA1 ASN 98 HD21 0.26 -0.07 -0.22 -0.04 7.03 6.97 2dfpA1 ASN 98 HD22 0.38 0.06 -0.07 -0.04 7.74 8.07 2dfpA1 ILE 99 H -0.22 0.73 0.36 -0.55 8.25 8.57 2dfpA1 ILE 99 HA 0.13 0.43 1.26 -0.75 4.18 5.25 2dfpA1 ILE 99 HB 0.00 -0.08 0.07 -0.04 1.89 1.83 2dfpA1 ILE 99 HG12 -0.06 0.05 -0.33 -0.04 1.49 1.11 2dfpA1 ILE 99 HG13 -0.15 -0.04 -0.26 -0.04 1.21 0.72 2dfpA1 ILE 99 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.70 2dfpA1 ILE 99 HD13 -0.70 0.01 -0.16 -0.04 0.88 -0.01 2dfpA1 TRP 100 H 0.55 0.66 0.39 -0.55 7.97 9.02 2dfpA1 TRP 100 HA 0.17 0.22 1.09 -0.75 4.62 5.35 2dfpA1 TRP 100 HB2 0.14 -0.00 0.14 -0.04 3.23 3.47 2dfpA1 TRP 100 HB3 0.11 0.02 -0.06 -0.04 3.23 3.26 2dfpA1 TRP 100 HD1 0.02 0.09 -0.10 -0.04 7.22 7.19 2dfpA1 TRP 100 HE1 -0.03 0.03 -0.09 -0.04 10.20 10.07 2dfpA1 TRP 100 HE3 0.20 0.28 -0.06 -0.04 7.59 7.96 2dfpA1 TRP 100 HZ2 0.17 0.05 -0.05 -0.04 7.44 7.57 2dfpA1 TRP 100 HZ3 0.26 0.10 -0.10 -0.04 7.13 7.35 2dfpA1 TRP 100 HH2 0.34 0.15 -0.06 -0.04 7.19 7.58 2dfpA1 VAL 101 H 0.34 0.60 0.23 -0.55 8.24 8.86 2dfpA1 VAL 101 HA 0.27 0.24 1.03 -0.75 4.13 4.91 2dfpA1 VAL 101 HB 0.43 -0.14 0.06 -0.04 2.12 2.43 2dfpA1 VAL 101 HG13 0.24 0.09 -0.02 -0.04 0.97 1.24 2dfpA1 VAL 101 HG23 0.42 -0.01 -0.23 -0.04 0.95 1.09 2dfpA1 PRO 102 HA 0.18 -0.05 0.35 -0.51 4.44 4.41 2dfpA1 PRO 102 HB2 0.10 0.08 -0.09 -0.04 2.28 2.33 2dfpA1 PRO 102 HB3 0.08 0.05 0.01 -0.04 2.02 2.11 2dfpA1 PRO 102 HG2 0.09 0.02 -0.21 -0.04 2.03 1.89 2dfpA1 PRO 102 HG3 0.12 0.10 -0.08 -0.04 2.03 2.12 2dfpA1 PRO 102 HD2 0.15 0.13 0.06 -0.04 3.68 3.98 2dfpA1 PRO 102 HD3 0.19 0.25 0.11 -0.04 3.65 4.16 2dfpA1 SER 103 H 0.16 0.19 0.20 -0.55 8.46 8.46 2dfpA1 SER 103 HA 0.12 -0.00 0.69 -0.75 4.49 4.54 2dfpA1 SER 103 HB2 0.13 -0.08 -0.01 -0.04 3.95 3.95 2dfpA1 SER 103 HB3 0.14 0.13 0.15 -0.04 3.93 4.31 2dfpA1 PRO 104 HA 0.08 -0.05 0.40 -0.51 4.44 4.37 2dfpA1 PRO 104 HB2 0.05 0.11 -0.01 -0.04 2.28 2.39 2dfpA1 PRO 104 HB3 0.05 -0.06 0.09 -0.04 2.02 2.06 2dfpA1 PRO 104 HG2 0.05 0.10 -0.02 -0.04 2.03 2.11 2dfpA1 PRO 104 HG3 0.04 -0.03 0.05 -0.04 2.03 2.05 2dfpA1 PRO 104 HD2 0.05 0.13 0.34 -0.04 3.68 4.16 2dfpA1 PRO 104 HD3 0.06 0.01 0.17 -0.04 3.65 3.85 2dfpA1 ARG 105 H 0.10 -0.06 0.14 -0.55 8.46 8.08 2dfpA1 ARG 105 HA 0.13 0.29 0.38 -0.75 4.34 4.39 2dfpA1 ARG 105 HB2 0.13 -0.09 0.15 -0.04 1.90 2.05 2dfpA1 ARG 105 HB3 0.08 -0.13 0.08 -0.04 1.80 1.79 2dfpA1 ARG 105 HG2 0.08 0.33 -0.26 -0.04 1.67 1.79 2dfpA1 ARG 105 HG3 0.14 0.07 -0.04 -0.04 1.67 1.79 2dfpA1 ARG 105 HD2 0.05 -0.10 -0.06 -0.04 3.22 3.07 2dfpA1 ARG 105 HD3 0.03 0.09 -0.16 -0.04 3.22 3.14 2dfpA1 PRO 106 HA 0.05 0.01 0.48 -0.51 4.44 4.46 2dfpA1 PRO 106 HB2 0.06 0.21 0.02 -0.04 2.28 2.54 2dfpA1 PRO 106 HB3 0.05 -0.08 0.10 -0.04 2.02 2.05 2dfpA1 PRO 106 HG2 0.10 0.01 -0.03 -0.04 2.03 2.07 2dfpA1 PRO 106 HG3 0.08 0.03 -0.01 -0.04 2.03 2.09 2dfpA1 PRO 106 HD2 0.13 0.19 0.19 -0.04 3.68 4.15 2dfpA1 PRO 106 HD3 0.13 0.37 0.11 -0.04 3.65 4.22 2dfpA1 LYS 107 H 0.03 0.01 0.15 -0.55 8.42 8.04 2dfpA1 LYS 107 HA 0.02 0.22 0.84 -0.75 4.32 4.64 2dfpA1 LYS 107 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 2dfpA1 LYS 107 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2dfpA1 LYS 107 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 2dfpA1 LYS 107 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2dfpA1 LYS 107 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 2dfpA1 LYS 107 HD3 0.02 0.14 -0.10 -0.04 1.68 1.70 2dfpA1 LYS 107 HE2 0.02 0.06 -0.06 -0.04 2.99 2.97 2dfpA1 LYS 107 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.86 2dfpA1 SER 108 H 0.01 -0.00 -0.04 -0.55 8.46 7.88 2dfpA1 SER 108 HA -0.01 0.22 0.25 -0.75 4.49 4.20 2dfpA1 SER 108 HB2 -0.02 -0.01 -0.31 -0.04 3.95 3.57 2dfpA1 SER 108 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.97 2dfpA1 THR 109 H 0.03 0.63 0.15 -0.55 8.28 8.54 2dfpA1 THR 109 HA 0.01 0.22 1.14 -0.75 4.39 5.00 2dfpA1 THR 109 HB 0.03 -0.14 0.06 -0.04 4.32 4.23 2dfpA1 THR 109 HG23 0.06 0.09 -0.09 -0.04 1.22 1.24 2dfpA1 THR 110 H 0.01 0.13 0.25 -0.55 8.28 8.12 2dfpA1 THR 110 HA 0.01 0.14 0.51 -0.75 4.39 4.29 2dfpA1 THR 110 HB 0.01 0.01 0.15 -0.04 4.32 4.44 2dfpA1 THR 110 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.98 2dfpA1 VAL 111 H 0.03 0.65 0.40 -0.55 8.24 8.78 2dfpA1 VAL 111 HA 0.08 0.29 1.17 -0.75 4.13 4.91 2dfpA1 VAL 111 HB 0.07 -0.01 0.07 -0.04 2.12 2.20 2dfpA1 VAL 111 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 2dfpA1 VAL 111 HG23 0.05 0.02 -0.15 -0.04 0.95 0.82 2dfpA1 MET 112 H 0.13 0.61 0.36 -0.55 8.47 9.03 2dfpA1 MET 112 HA 0.11 0.29 1.03 -0.75 4.52 5.20 2dfpA1 MET 112 HB2 0.06 -0.02 0.10 -0.04 2.15 2.25 2dfpA1 MET 112 HB3 -0.14 -0.05 -0.04 -0.04 2.03 1.76 2dfpA1 MET 112 HG2 -0.11 0.05 -0.08 -0.04 2.63 2.45 2dfpA1 MET 112 HG3 -0.02 -0.00 -0.38 -0.04 2.56 2.12 2dfpA1 MET 112 HE3 -0.67 -0.01 -0.18 -0.04 2.10 1.20 2dfpA1 VAL 113 H 0.32 0.78 0.39 -0.55 8.24 9.18 2dfpA1 VAL 113 HA 0.33 0.21 1.12 -0.75 4.13 5.03 2dfpA1 VAL 113 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 2dfpA1 VAL 113 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.76 2dfpA1 VAL 113 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 2dfpA1 TRP 114 H 0.49 0.91 0.43 -0.55 7.97 9.26 2dfpA1 TRP 114 HA -0.50 0.24 0.79 -0.75 4.62 4.40 2dfpA1 TRP 114 HB2 -0.04 -0.01 0.04 -0.04 3.23 3.18 2dfpA1 TRP 114 HB3 0.14 0.05 0.27 -0.04 3.23 3.64 2dfpA1 TRP 114 HD1 -0.13 0.03 -0.03 -0.04 7.22 7.05 2dfpA1 TRP 114 HE1 -1.80 -0.05 -0.06 -0.04 10.20 8.24 2dfpA1 TRP 114 HE3 -2.31 0.09 -0.19 -0.04 7.59 5.13 2dfpA1 TRP 114 HZ2 -0.33 -0.09 -0.01 -0.04 7.44 6.97 2dfpA1 TRP 114 HZ3 -0.10 -0.02 -0.29 -0.04 7.13 6.68 2dfpA1 TRP 114 HH2 0.05 -0.12 -0.10 -0.04 7.19 6.98 2dfpA1 ILE 115 H -0.96 0.75 0.50 -0.55 8.25 7.99 2dfpA1 ILE 115 HA -0.45 0.14 0.95 -0.75 4.18 4.06 2dfpA1 ILE 115 HB -0.48 -0.07 0.09 -0.04 1.89 1.38 2dfpA1 ILE 115 HG12 -0.22 0.03 -0.29 -0.04 1.49 0.97 2dfpA1 ILE 115 HG13 -0.24 0.13 -0.13 -0.04 1.21 0.94 2dfpA1 ILE 115 HG23 -0.37 0.02 -0.13 -0.04 0.93 0.41 2dfpA1 ILE 115 HD13 -0.17 -0.00 -0.16 -0.04 0.88 0.51 2dfpA1 TYR 116 H -0.56 0.21 0.07 -0.55 8.29 7.46 2dfpA1 TYR 116 HA -0.80 -0.02 0.44 -0.75 4.56 3.42 2dfpA1 TYR 116 HB2 0.12 -0.01 0.14 -0.04 3.06 3.27 2dfpA1 TYR 116 HB3 -0.03 0.06 0.07 -0.04 2.98 3.04 2dfpA1 TYR 116 HD2 0.01 0.18 -0.22 -0.04 7.15 7.07 2dfpA1 TYR 116 HE2 -0.29 0.05 -0.07 -0.04 6.85 6.50 2dfpA1 GLY 117 H 0.07 0.02 0.26 -0.55 8.43 8.23 2dfpA1 GLY 117 HA2 -0.16 0.06 0.96 -0.51 4.01 4.36 2dfpA1 GLY 117 HA3 -0.11 0.14 0.60 -0.51 4.01 4.13 2dfpA1 GLY 118 H -0.28 -0.02 0.22 -0.55 8.43 7.81 2dfpA1 GLY 118 HA2 -0.33 0.02 0.26 -0.51 4.01 3.46 2dfpA1 GLY 118 HA3 -0.24 0.43 0.67 -0.51 4.01 4.36 2dfpA1 GLY 119 H -0.50 0.01 0.21 -0.55 8.43 7.60 2dfpA1 GLY 119 HA2 -0.69 0.10 0.35 -0.51 4.01 3.25 2dfpA1 GLY 119 HA3 -0.78 0.08 0.37 -0.51 4.01 3.17 2dfpA1 PHE 120 H -0.38 0.06 -0.39 -0.55 8.34 7.08 2dfpA1 PHE 120 HA 0.08 0.07 0.22 -0.75 4.62 4.23 2dfpA1 PHE 120 HB2 -0.19 0.29 0.01 -0.04 3.15 3.22 2dfpA1 PHE 120 HB3 -0.42 0.06 0.26 -0.04 3.06 2.91 2dfpA1 PHE 120 HD2 -0.00 0.06 -0.11 -0.04 7.28 7.19 2dfpA1 PHE 120 HE2 -0.20 -0.01 -0.02 -0.04 7.38 7.10 2dfpA1 PHE 120 HZ -0.21 -0.03 -0.07 -0.04 7.32 6.97 2dfpA1 TYR 121 H -0.44 0.31 -0.36 -0.55 8.29 7.24 2dfpA1 TYR 121 HA 0.17 -0.09 1.03 -0.75 4.56 4.92 2dfpA1 TYR 121 HB2 -0.00 -0.10 0.18 -0.04 3.06 3.09 2dfpA1 TYR 121 HB3 -0.04 0.06 -0.05 -0.04 2.98 2.90 2dfpA1 TYR 121 HD2 -0.17 0.06 -0.09 -0.04 7.15 6.91 2dfpA1 TYR 121 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.70 2dfpA1 SER 122 H -0.35 0.26 0.14 -0.55 8.46 7.96 2dfpA1 SER 122 HA 0.01 0.13 0.55 -0.75 4.49 4.43 2dfpA1 SER 122 HB2 -0.03 -0.06 0.18 -0.04 3.95 4.00 2dfpA1 SER 122 HB3 0.06 0.07 -0.05 -0.04 3.93 3.97 2dfpA1 GLY 123 H -0.11 0.12 0.11 -0.55 8.43 7.99 2dfpA1 GLY 123 HA2 -0.19 -0.00 0.44 -0.51 4.01 3.75 2dfpA1 GLY 123 HA3 -0.31 0.34 0.90 -0.51 4.01 4.42 2dfpA1 SER 124 H -0.43 0.33 0.23 -0.55 8.46 8.04 2dfpA1 SER 124 HA -0.45 0.18 0.83 -0.75 4.49 4.29 2dfpA1 SER 124 HB2 -0.16 0.02 -0.06 -0.04 3.95 3.71 2dfpA1 SER 124 HB3 -0.16 -0.11 0.02 -0.04 3.93 3.64 2dfpA1 SER 125 H 0.02 0.22 0.16 -0.55 8.46 8.30 2dfpA1 SER 125 HA 0.47 0.16 0.72 -0.75 4.49 5.08 2dfpA1 SER 125 HB2 0.39 0.01 0.03 -0.04 3.95 4.34 2dfpA1 SER 125 HB3 0.42 0.20 0.06 -0.04 3.93 4.57 2dfpA1 THR 126 H -0.10 -0.03 -0.13 -0.55 8.28 7.47 2dfpA1 THR 126 HA -0.61 0.19 0.42 -0.75 4.39 3.64 2dfpA1 THR 126 HB -0.97 0.03 0.00 -0.04 4.32 3.34 2dfpA1 THR 126 HG23 -0.29 0.04 -0.10 -0.04 1.22 0.83 2dfpA1 LEU 127 H -0.13 0.10 -0.45 -0.55 8.37 7.34 2dfpA1 LEU 127 HA -0.27 0.09 0.34 -0.75 4.35 3.76 2dfpA1 LEU 127 HB2 -0.90 -0.03 -0.08 -0.04 1.64 0.58 2dfpA1 LEU 127 HB3 -0.63 -0.03 0.02 -0.04 1.64 0.95 2dfpA1 LEU 127 HG -0.19 0.02 -0.04 -0.04 1.64 1.39 2dfpA1 LEU 127 HD13 -0.47 0.04 0.06 -0.04 0.93 0.52 2dfpA1 LEU 127 HD23 -0.19 0.03 -0.19 -0.04 0.89 0.49 2dfpA1 ASP 128 H -0.27 0.19 0.18 -0.55 8.40 7.95 2dfpA1 ASP 128 HA -0.08 0.16 0.38 -0.75 4.63 4.33 2dfpA1 ASP 128 HB2 -0.22 -0.02 0.10 -0.04 2.71 2.53 2dfpA1 ASP 128 HB3 -0.11 0.01 0.05 -0.04 2.70 2.61 2dfpA1 VAL 129 H -0.54 0.13 -0.18 -0.55 8.24 7.10 2dfpA1 VAL 129 HA -0.33 0.06 0.33 -0.75 4.13 3.43 2dfpA1 VAL 129 HB -0.50 0.02 -0.22 -0.04 2.12 1.38 2dfpA1 VAL 129 HG13 -0.37 -0.02 -0.02 -0.04 0.97 0.52 2dfpA1 VAL 129 HG23 -1.02 0.00 -0.06 -0.04 0.95 -0.16 2dfpA1 TYR 130 H -0.47 0.38 -0.77 -0.55 8.29 6.87 2dfpA1 TYR 130 HA -1.83 0.20 0.88 -0.75 4.56 3.05 2dfpA1 TYR 130 HB2 -0.20 0.17 -0.11 -0.04 3.06 2.88 2dfpA1 TYR 130 HB3 -0.46 0.00 0.09 -0.04 2.98 2.57 2dfpA1 TYR 130 HD2 -0.55 0.12 -0.17 -0.04 7.15 6.52 2dfpA1 TYR 130 HE2 0.17 0.00 0.02 -0.04 6.85 7.01 2dfpA1 ASN 131 H -0.20 0.34 -0.30 -0.55 8.53 7.82 2dfpA1 ASN 131 HA -0.14 0.02 0.36 -0.75 4.76 4.25 2dfpA1 ASN 131 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 2dfpA1 ASN 131 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 2dfpA1 ASN 131 HD21 0.08 0.02 -0.02 -0.04 7.03 7.07 2dfpA1 ASN 131 HD22 0.10 0.02 0.02 -0.04 7.74 7.84 2dfpA1 GLY 132 H -2.41 0.17 0.18 -0.55 8.43 5.82 2dfpA1 GLY 132 HA2 -0.28 0.12 0.26 -0.51 4.01 3.61 2dfpA1 GLY 132 HA3 -1.21 0.09 0.30 -0.51 4.01 2.68 2dfpA1 LYS 133 H -1.11 0.09 -0.40 -0.55 8.42 6.44 2dfpA1 LYS 133 HA -0.33 0.10 0.20 -0.75 4.32 3.54 2dfpA1 LYS 133 HB2 -0.16 0.05 -0.06 -0.04 1.87 1.65 2dfpA1 LYS 133 HB3 -0.28 0.01 -0.01 -0.04 1.79 1.46 2dfpA1 LYS 133 HG2 -1.08 -0.05 -0.04 -0.04 1.46 0.26 2dfpA1 LYS 133 HG3 -0.88 -0.03 -0.19 -0.04 1.46 0.32 2dfpA1 LYS 133 HD2 -0.16 0.10 -0.09 -0.04 1.69 1.50 2dfpA1 LYS 133 HD3 -0.19 -0.04 -0.04 -0.04 1.68 1.36 2dfpA1 LYS 133 HE2 -0.52 -0.07 -0.01 -0.04 2.99 2.35 2dfpA1 LYS 133 HE3 -0.37 -0.06 0.10 -0.04 2.99 2.63 2dfpA1 TYR 134 H -0.45 0.28 -0.17 -0.55 8.29 7.40 2dfpA1 TYR 134 HA 0.01 0.02 0.25 -0.75 4.56 4.08 2dfpA1 TYR 134 HB2 -0.08 0.36 0.02 -0.04 3.06 3.31 2dfpA1 TYR 134 HB3 -0.05 -0.03 0.01 -0.04 2.98 2.87 2dfpA1 TYR 134 HD2 -0.09 0.14 -0.03 -0.04 7.15 7.13 2dfpA1 TYR 134 HE2 -0.10 -0.05 -0.02 -0.04 6.85 6.64 2dfpA1 LEU 135 H -0.04 0.20 -0.36 -0.55 8.37 7.63 2dfpA1 LEU 135 HA -0.01 0.07 0.42 -0.75 4.35 4.08 2dfpA1 LEU 135 HB2 -0.15 0.00 -0.01 -0.04 1.64 1.44 2dfpA1 LEU 135 HB3 -0.09 0.11 0.01 -0.04 1.64 1.62 2dfpA1 LEU 135 HG -0.09 0.01 -0.16 -0.04 1.64 1.36 2dfpA1 LEU 135 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 2dfpA1 LEU 135 HD23 -0.39 0.01 -0.08 -0.04 0.89 0.39 2dfpA1 ALA 136 H -0.02 0.47 -0.05 -0.55 8.40 8.26 2dfpA1 ALA 136 HA 0.09 0.11 0.46 -0.75 4.34 4.24 2dfpA1 ALA 136 HB3 0.19 -0.00 0.02 -0.04 1.41 1.58 2dfpA1 TYR 137 H 0.16 0.54 -0.15 -0.55 8.29 8.30 2dfpA1 TYR 137 HA 0.05 0.05 0.35 -0.75 4.56 4.25 2dfpA1 TYR 137 HB2 0.00 -0.06 -0.02 -0.04 3.06 2.95 2dfpA1 TYR 137 HB3 -0.02 0.06 0.05 -0.04 2.98 3.02 2dfpA1 TYR 137 HD2 0.03 0.00 -0.12 -0.04 7.15 7.03 2dfpA1 TYR 137 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.77 2dfpA1 THR 138 H 0.13 0.48 -0.20 -0.55 8.28 8.15 2dfpA1 THR 138 HA -0.19 0.03 0.41 -0.75 4.39 3.89 2dfpA1 THR 138 HB 0.03 0.02 0.06 -0.04 4.32 4.39 2dfpA1 THR 138 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.09 2dfpA1 GLU 139 H 0.00 0.53 -0.24 -0.55 8.60 8.35 2dfpA1 GLU 139 HA 0.03 0.18 0.94 -0.75 4.29 4.68 2dfpA1 GLU 139 HB2 0.02 0.13 0.02 -0.04 2.09 2.22 2dfpA1 GLU 139 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2dfpA1 GLU 139 HG2 0.03 -0.09 -0.25 -0.04 2.34 1.98 2dfpA1 GLU 139 HG3 0.04 0.07 -0.13 -0.04 2.34 2.28 2dfpA1 GLU 140 H -0.02 0.34 -0.25 -0.55 8.60 8.12 2dfpA1 GLU 140 HA 0.02 0.08 0.36 -0.75 4.29 4.00 2dfpA1 GLU 140 HB2 -0.01 -0.02 -0.41 -0.04 2.09 1.62 2dfpA1 GLU 140 HB3 0.02 -0.06 0.35 -0.04 1.99 2.26 2dfpA1 GLU 140 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2dfpA1 GLU 140 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2dfpA1 VAL 141 H 0.06 0.22 0.11 -0.55 8.24 8.09 2dfpA1 VAL 141 HA 0.06 0.24 0.91 -0.75 4.13 4.58 2dfpA1 VAL 141 HB 0.05 0.09 -0.10 -0.04 2.12 2.12 2dfpA1 VAL 141 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.66 2dfpA1 VAL 141 HG23 0.04 -0.02 -0.31 -0.04 0.95 0.62 2dfpA1 VAL 142 H 0.10 0.60 0.26 -0.55 8.24 8.64 2dfpA1 VAL 142 HA 0.19 0.21 0.85 -0.75 4.13 4.63 2dfpA1 VAL 142 HB 0.11 -0.00 0.15 -0.04 2.12 2.34 2dfpA1 VAL 142 HG13 0.15 -0.02 -0.15 -0.04 0.97 0.90 2dfpA1 VAL 142 HG23 0.13 0.00 -0.15 -0.04 0.95 0.89 2dfpA1 LEU 143 H 0.32 0.57 0.35 -0.55 8.37 9.06 2dfpA1 LEU 143 HA 0.26 0.25 1.18 -0.75 4.35 5.30 2dfpA1 LEU 143 HB2 0.20 0.04 -0.01 -0.04 1.64 1.83 2dfpA1 LEU 143 HB3 0.47 -0.17 0.18 -0.04 1.64 2.08 2dfpA1 LEU 143 HG 0.38 0.16 0.09 -0.04 1.64 2.22 2dfpA1 LEU 143 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 2dfpA1 LEU 143 HD23 0.38 -0.06 -0.18 -0.04 0.89 0.99 2dfpA1 VAL 144 H 0.33 0.97 0.52 -0.55 8.24 9.51 2dfpA1 VAL 144 HA 0.32 0.39 1.41 -0.75 4.13 5.50 2dfpA1 VAL 144 HB 0.20 -0.02 0.08 -0.04 2.12 2.33 2dfpA1 VAL 144 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 2dfpA1 VAL 144 HG23 0.13 0.00 -0.17 -0.04 0.95 0.86 2dfpA1 SER 145 H 0.30 0.67 0.44 -0.55 8.46 9.32 2dfpA1 SER 145 HA 0.45 0.15 1.03 -0.75 4.49 5.37 2dfpA1 SER 145 HB2 0.70 0.00 0.12 -0.04 3.95 4.74 2dfpA1 SER 145 HB3 0.40 -0.11 0.19 -0.04 3.93 4.37 2dfpA1 LEU 146 H 0.14 0.44 0.27 -0.55 8.37 8.67 2dfpA1 LEU 146 HA 0.12 0.19 1.11 -0.75 4.35 5.02 2dfpA1 LEU 146 HB2 -0.15 0.02 0.17 -0.04 1.64 1.64 2dfpA1 LEU 146 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 2dfpA1 LEU 146 HG -0.05 0.14 0.01 -0.04 1.64 1.70 2dfpA1 LEU 146 HD13 -0.05 -0.01 -0.27 -0.04 0.93 0.55 2dfpA1 LEU 146 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.63 2dfpA1 SER 147 H 0.29 0.25 0.22 -0.55 8.46 8.67 2dfpA1 SER 147 HA 0.23 0.10 0.71 -0.75 4.49 4.78 2dfpA1 SER 147 HB2 0.28 -0.10 0.19 -0.04 3.95 4.28 2dfpA1 SER 147 HB3 0.31 -0.00 -0.02 -0.04 3.93 4.18 2dfpA1 TYR 148 H 0.01 0.27 0.11 -0.55 8.29 8.13 2dfpA1 TYR 148 HA 0.14 0.04 0.37 -0.75 4.56 4.35 2dfpA1 TYR 148 HB2 0.07 0.05 0.16 -0.04 3.06 3.29 2dfpA1 TYR 148 HB3 0.04 0.13 -0.09 -0.04 2.98 3.02 2dfpA1 TYR 148 HD2 -0.07 0.08 -0.36 -0.04 7.15 6.77 2dfpA1 TYR 148 HE2 -0.28 -0.05 -0.15 -0.04 6.85 6.33 2dfpA1 ARG 149 H 0.14 0.14 0.08 -0.55 8.46 8.26 2dfpA1 ARG 149 HA 0.06 0.01 0.40 -0.75 4.34 4.06 2dfpA1 ARG 149 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 2dfpA1 ARG 149 HB3 0.10 -0.02 -0.34 -0.04 1.80 1.50 2dfpA1 ARG 149 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 2dfpA1 ARG 149 HG3 0.02 -0.06 0.01 -0.04 1.67 1.59 2dfpA1 ARG 149 HD2 0.03 0.16 -0.12 -0.04 3.22 3.25 2dfpA1 ARG 149 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 2dfpA1 VAL 150 H 0.17 0.16 0.11 -0.55 8.24 8.13 2dfpA1 VAL 150 HA 0.58 0.25 0.69 -0.75 4.13 4.90 2dfpA1 VAL 150 HB 0.24 -0.13 -0.48 -0.04 2.12 1.72 2dfpA1 VAL 150 HG13 0.09 0.09 -0.37 -0.04 0.97 0.74 2dfpA1 VAL 150 HG23 0.13 -0.02 -0.34 -0.04 0.95 0.68 2dfpA1 GLY 151 H 0.42 0.84 0.49 -0.55 8.43 9.64 2dfpA1 GLY 151 HA2 0.31 0.08 0.45 -0.51 4.01 4.34 2dfpA1 GLY 151 HA3 0.25 0.01 0.53 -0.51 4.01 4.29 2dfpA1 ALA 152 H -0.23 0.16 0.20 -0.55 8.40 7.99 2dfpA1 ALA 152 HA -0.80 0.05 0.42 -0.75 4.34 3.25 2dfpA1 ALA 152 HB3 -0.84 0.03 0.06 -0.04 1.41 0.63 2dfpA1 PHE 153 H -0.41 0.12 -0.03 -0.55 8.34 7.47 2dfpA1 PHE 153 HA 0.01 0.06 0.37 -0.75 4.62 4.30 2dfpA1 PHE 153 HB2 0.00 0.18 0.08 -0.04 3.15 3.37 2dfpA1 PHE 153 HB3 -0.07 0.01 0.05 -0.04 3.06 3.00 2dfpA1 PHE 153 HD2 -0.09 0.14 0.08 -0.04 7.28 7.37 2dfpA1 PHE 153 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.29 2dfpA1 PHE 153 HZ -0.01 -0.01 0.09 -0.04 7.32 7.35 2dfpA1 GLY 154 H 0.15 0.32 -0.81 -0.55 8.43 7.54 2dfpA1 GLY 154 HA2 -0.17 0.13 0.59 -0.51 4.01 4.06 2dfpA1 GLY 154 HA3 -0.26 0.20 -0.22 -0.51 4.01 3.22 2dfpA1 PHE 155 H 0.04 0.25 -0.25 -0.55 8.34 7.83 2dfpA1 PHE 155 HA 0.03 -0.05 0.69 -0.75 4.62 4.54 2dfpA1 PHE 155 HB2 0.17 0.19 -0.36 -0.04 3.15 3.11 2dfpA1 PHE 155 HB3 0.06 0.05 -0.28 -0.04 3.06 2.84 2dfpA1 PHE 155 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.08 2dfpA1 PHE 155 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.41 2dfpA1 PHE 155 HZ 0.09 0.01 -0.20 -0.04 7.32 7.18 2dfpA1 LEU 156 H -0.09 0.48 0.07 -0.55 8.37 8.28 2dfpA1 LEU 156 HA -0.06 -0.02 0.34 -0.75 4.35 3.86 2dfpA1 LEU 156 HB2 -0.63 -0.05 0.13 -0.04 1.64 1.05 2dfpA1 LEU 156 HB3 -0.57 0.06 0.07 -0.04 1.64 1.16 2dfpA1 LEU 156 HG -0.26 -0.01 -0.20 -0.04 1.64 1.14 2dfpA1 LEU 156 HD13 -0.43 -0.00 -0.01 -0.04 0.93 0.44 2dfpA1 LEU 156 HD23 -0.94 -0.00 -0.14 -0.04 0.89 -0.24 2dfpA1 ALA 157 H 0.08 0.15 0.10 -0.55 8.40 8.18 2dfpA1 ALA 157 HA 0.00 0.24 0.83 -0.75 4.34 4.66 2dfpA1 ALA 157 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.39 2dfpA1 LEU 158 H -0.01 0.85 0.02 -0.55 8.37 8.68 2dfpA1 LEU 158 HA 0.02 0.11 0.81 -0.75 4.35 4.53 2dfpA1 LEU 158 HB2 -0.03 0.04 0.15 -0.04 1.64 1.76 2dfpA1 LEU 158 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.58 2dfpA1 LEU 158 HG -0.08 -0.01 -0.31 -0.04 1.64 1.19 2dfpA1 LEU 158 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.72 2dfpA1 LEU 158 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2dfpA1 HIS 159 H 0.13 0.17 -0.14 -0.55 8.41 8.03 2dfpA1 HIS 159 HA 0.01 0.14 0.43 -0.75 4.63 4.46 2dfpA1 HIS 159 HB2 0.02 0.00 0.11 -0.04 3.26 3.36 2dfpA1 HIS 159 HB3 0.01 -0.05 0.10 -0.04 3.20 3.22 2dfpA1 HIS 159 HD2 0.01 -0.07 -0.05 -0.04 6.97 6.82 2dfpA1 HIS 159 HE1 0.03 0.06 0.05 -0.04 7.75 7.85 2dfpA1 GLY 160 H -0.21 0.25 0.19 -0.55 8.43 8.12 2dfpA1 GLY 160 HA2 -0.30 0.01 0.35 -0.51 4.01 3.56 2dfpA1 GLY 160 HA3 -0.18 0.16 0.85 -0.51 4.01 4.32 2dfpA1 SER 161 H -0.04 0.55 -0.08 -0.55 8.46 8.35 2dfpA1 SER 161 HA -0.02 0.09 0.67 -0.75 4.49 4.47 2dfpA1 SER 161 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.89 2dfpA1 SER 161 HB3 -0.01 0.25 0.00 -0.04 3.93 4.14 2dfpA1 GLN 162 H 0.00 0.13 0.16 -0.55 8.47 8.22 2dfpA1 GLN 162 HA 0.01 0.22 0.77 -0.75 4.36 4.61 2dfpA1 GLN 162 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 2dfpA1 GLN 162 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 2dfpA1 GLN 162 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 2dfpA1 GLN 162 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 2dfpA1 GLN 162 HE21 0.00 -0.00 -0.12 -0.04 6.97 6.81 2dfpA1 GLN 162 HE22 -0.02 0.01 -0.16 -0.04 7.69 7.48 2dfpA1 GLU 163 H 0.02 -0.12 -0.14 -0.55 8.60 7.82 2dfpA1 GLU 163 HA 0.05 0.24 0.62 -0.75 4.29 4.44 2dfpA1 GLU 163 HB2 0.04 -0.13 -0.01 -0.04 2.09 1.95 2dfpA1 GLU 163 HB3 0.07 0.14 -0.06 -0.04 1.99 2.11 2dfpA1 GLU 163 HG2 0.03 -0.15 -0.03 -0.04 2.34 2.15 2dfpA1 GLU 163 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.30 2dfpA1 ALA 164 H 0.01 -0.07 -0.37 -0.55 8.40 7.43 2dfpA1 ALA 164 HA 0.05 0.47 0.60 -0.75 4.34 4.71 2dfpA1 ALA 164 HB3 -0.12 -0.00 -0.07 -0.04 1.41 1.17 2dfpA1 PRO 165 HA 0.06 0.01 0.44 -0.51 4.44 4.43 2dfpA1 PRO 165 HB2 0.07 -0.02 -0.03 -0.04 2.28 2.26 2dfpA1 PRO 165 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 2dfpA1 PRO 165 HG2 0.04 0.13 -0.03 -0.04 2.03 2.12 2dfpA1 PRO 165 HG3 0.04 0.01 -0.01 -0.04 2.03 2.03 2dfpA1 PRO 165 HD2 0.05 0.46 -0.09 -0.04 3.68 4.05 2dfpA1 PRO 165 HD3 0.04 0.09 -0.56 -0.04 3.65 3.17 2dfpA1 GLY 166 H 0.02 0.20 -0.29 -0.55 8.43 7.82 2dfpA1 GLY 166 HA2 0.04 0.21 0.08 -0.51 4.01 3.83 2dfpA1 GLY 166 HA3 0.06 0.11 0.72 -0.51 4.01 4.38 2dfpA1 ASN 167 H 0.11 0.22 0.09 -0.55 8.53 8.39 2dfpA1 ASN 167 HA 0.07 0.03 0.35 -0.75 4.76 4.46 2dfpA1 ASN 167 HB2 -0.07 0.21 -0.14 -0.04 2.88 2.84 2dfpA1 ASN 167 HB3 -0.39 -0.05 0.19 -0.04 2.79 2.50 2dfpA1 ASN 167 HD21 0.13 0.31 0.15 -0.04 7.03 7.58 2dfpA1 ASN 167 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.63 2dfpA1 VAL 168 H -0.16 0.17 -0.46 -0.55 8.24 7.25 2dfpA1 VAL 168 HA -0.04 0.04 0.34 -0.75 4.13 3.71 2dfpA1 VAL 168 HB -0.02 0.11 -0.06 -0.04 2.12 2.10 2dfpA1 VAL 168 HG13 0.00 0.05 -0.29 -0.04 0.97 0.69 2dfpA1 VAL 168 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 2dfpA1 GLY 169 H -0.71 0.63 -0.07 -0.55 8.43 7.74 2dfpA1 GLY 169 HA2 0.00 -0.07 0.47 -0.51 4.01 3.91 2dfpA1 GLY 169 HA3 -0.33 0.25 0.27 -0.51 4.01 3.69 2dfpA1 LEU 170 H -0.12 0.22 -0.32 -0.55 8.37 7.61 2dfpA1 LEU 170 HA -0.06 0.07 0.52 -0.75 4.35 4.13 2dfpA1 LEU 170 HB2 -0.53 0.14 0.12 -0.04 1.64 1.33 2dfpA1 LEU 170 HB3 -0.57 0.01 -0.03 -0.04 1.64 1.01 2dfpA1 LEU 170 HG 0.04 -0.05 -0.02 -0.04 1.64 1.58 2dfpA1 LEU 170 HD13 -0.60 -0.01 0.03 -0.04 0.93 0.31 2dfpA1 LEU 170 HD23 -0.23 0.01 -0.01 -0.04 0.89 0.62 2dfpA1 LEU 171 H -0.02 0.39 -0.19 -0.55 8.37 8.00 2dfpA1 LEU 171 HA 0.18 0.04 0.48 -0.75 4.35 4.29 2dfpA1 LEU 171 HB2 0.04 0.14 0.24 -0.04 1.64 2.02 2dfpA1 LEU 171 HB3 0.08 -0.00 0.07 -0.04 1.64 1.75 2dfpA1 LEU 171 HG 0.07 0.10 -0.03 -0.04 1.64 1.74 2dfpA1 LEU 171 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2dfpA1 LEU 171 HD23 0.24 -0.02 -0.03 -0.04 0.89 1.04 2dfpA1 ASP 172 H 0.06 0.58 -0.00 -0.55 8.40 8.49 2dfpA1 ASP 172 HA 0.22 0.03 0.40 -0.75 4.63 4.53 2dfpA1 ASP 172 HB2 0.20 0.17 0.27 -0.04 2.71 3.32 2dfpA1 ASP 172 HB3 0.32 0.04 0.10 -0.04 2.70 3.11 2dfpA1 GLN 173 H 0.06 0.36 -0.32 -0.55 8.47 8.02 2dfpA1 GLN 173 HA -0.10 0.05 0.36 -0.75 4.36 3.92 2dfpA1 GLN 173 HB2 0.11 0.19 0.08 -0.04 2.15 2.49 2dfpA1 GLN 173 HB3 -0.09 -0.04 -0.07 -0.04 2.02 1.78 2dfpA1 GLN 173 HG2 -0.32 -0.06 -0.09 -0.04 2.40 1.89 2dfpA1 GLN 173 HG3 -0.28 0.28 0.09 -0.04 2.39 2.44 2dfpA1 GLN 173 HE21 -0.59 -0.06 -0.12 -0.04 6.97 6.16 2dfpA1 GLN 173 HE22 -2.39 0.02 -0.16 -0.04 7.69 5.12 2dfpA1 ARG 174 H 0.08 0.40 -0.28 -0.55 8.46 8.10 2dfpA1 ARG 174 HA -0.16 0.04 0.35 -0.75 4.34 3.82 2dfpA1 ARG 174 HB2 0.22 0.06 0.12 -0.04 1.90 2.26 2dfpA1 ARG 174 HB3 0.10 0.10 0.16 -0.04 1.80 2.12 2dfpA1 ARG 174 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 2dfpA1 ARG 174 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2dfpA1 ARG 174 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.16 2dfpA1 ARG 174 HD3 0.00 0.09 -0.05 -0.04 3.22 3.23 2dfpA1 MET 175 H 0.06 0.63 -0.15 -0.55 8.47 8.46 2dfpA1 MET 175 HA 0.08 0.00 0.37 -0.75 4.52 4.22 2dfpA1 MET 175 HB2 0.15 0.04 0.05 -0.04 2.15 2.35 2dfpA1 MET 175 HB3 0.29 0.10 0.07 -0.04 2.03 2.44 2dfpA1 MET 175 HG2 0.41 0.11 -0.15 -0.04 2.63 2.96 2dfpA1 MET 175 HG3 0.19 -0.08 0.05 -0.04 2.56 2.67 2dfpA1 MET 175 HE3 0.09 0.02 -0.23 -0.04 2.10 1.94 2dfpA1 ALA 176 H -0.37 0.55 -0.21 -0.55 8.40 7.82 2dfpA1 ALA 176 HA -0.67 -0.01 0.45 -0.75 4.34 3.35 2dfpA1 ALA 176 HB3 -1.06 0.03 0.09 -0.04 1.41 0.43 2dfpA1 LEU 177 H -0.17 0.67 -0.10 -0.55 8.37 8.22 2dfpA1 LEU 177 HA -0.01 -0.04 0.37 -0.75 4.35 3.92 2dfpA1 LEU 177 HB2 -0.10 0.15 0.14 -0.04 1.64 1.78 2dfpA1 LEU 177 HB3 -0.01 0.05 0.01 -0.04 1.64 1.64 2dfpA1 LEU 177 HG -0.23 0.20 -0.02 -0.04 1.64 1.55 2dfpA1 LEU 177 HD13 -0.41 -0.02 -0.12 -0.04 0.93 0.34 2dfpA1 LEU 177 HD23 -0.09 -0.03 -0.10 -0.04 0.89 0.64 2dfpA1 GLN 178 H 0.02 0.50 -0.22 -0.55 8.47 8.22 2dfpA1 GLN 178 HA 0.06 0.06 0.50 -0.75 4.36 4.22 2dfpA1 GLN 178 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 2dfpA1 GLN 178 HB3 0.10 0.13 0.19 -0.04 2.02 2.40 2dfpA1 GLN 178 HG2 0.07 -0.04 -0.01 -0.04 2.40 2.38 2dfpA1 GLN 178 HG3 0.09 -0.04 -0.14 -0.04 2.39 2.25 2dfpA1 GLN 178 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 2dfpA1 GLN 178 HE22 0.13 -0.06 0.03 -0.04 7.69 7.74 2dfpA1 TRP 179 H 0.25 0.58 -0.09 -0.55 7.97 8.16 2dfpA1 TRP 179 HA 0.06 -0.01 0.39 -0.75 4.62 4.30 2dfpA1 TRP 179 HB2 0.06 0.10 0.16 -0.04 3.23 3.51 2dfpA1 TRP 179 HB3 -0.02 0.10 0.10 -0.04 3.23 3.36 2dfpA1 TRP 179 HD1 0.11 0.03 0.01 -0.04 7.22 7.33 2dfpA1 TRP 179 HE1 0.14 -0.01 -0.07 -0.04 10.20 10.23 2dfpA1 TRP 179 HE3 -0.02 0.08 -0.47 -0.04 7.59 7.14 2dfpA1 TRP 179 HZ2 0.26 -0.01 -0.12 -0.04 7.44 7.53 2dfpA1 TRP 179 HZ3 -0.25 0.00 -0.22 -0.04 7.13 6.63 2dfpA1 TRP 179 HH2 0.14 0.01 -0.17 -0.04 7.19 7.13 2dfpA1 VAL 180 H 0.25 0.56 -0.19 -0.55 8.24 8.32 2dfpA1 VAL 180 HA 0.20 -0.06 0.37 -0.75 4.13 3.89 2dfpA1 VAL 180 HB 0.12 0.21 0.10 -0.04 2.12 2.50 2dfpA1 VAL 180 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 2dfpA1 VAL 180 HG23 0.18 0.03 -0.07 -0.04 0.95 1.05 2dfpA1 HIS 181 H 0.15 0.54 -0.23 -0.55 8.41 8.33 2dfpA1 HIS 181 HA -0.03 0.03 0.42 -0.75 4.63 4.30 2dfpA1 HIS 181 HB2 0.01 0.16 0.21 -0.04 3.26 3.59 2dfpA1 HIS 181 HB3 -0.01 0.13 0.25 -0.04 3.20 3.53 2dfpA1 HIS 181 HD2 -0.04 -0.04 -0.11 -0.04 6.97 6.73 2dfpA1 HIS 181 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.63 2dfpA1 ASP 182 H -0.04 0.49 -0.17 -0.55 8.40 8.13 2dfpA1 ASP 182 HA -0.24 0.08 0.59 -0.75 4.63 4.31 2dfpA1 ASP 182 HB2 -0.23 0.06 0.12 -0.04 2.71 2.61 2dfpA1 ASP 182 HB3 -0.15 -0.11 0.05 -0.04 2.70 2.45 2dfpA1 ASN 183 H -0.42 0.45 -0.13 -0.55 8.53 7.88 2dfpA1 ASN 183 HA -0.19 0.16 1.11 -0.75 4.76 5.09 2dfpA1 ASN 183 HB2 -1.75 0.18 0.02 -0.04 2.88 1.29 2dfpA1 ASN 183 HB3 -0.36 -0.10 0.08 -0.04 2.79 2.37 2dfpA1 ASN 183 HD21 -0.77 -0.03 -0.08 -0.04 7.03 6.11 2dfpA1 ASN 183 HD22 -1.86 0.39 0.08 -0.04 7.74 6.30 2dfpA1 ILE 184 H -0.18 0.78 0.11 -0.55 8.25 8.42 2dfpA1 ILE 184 HA 0.10 -0.02 0.29 -0.75 4.18 3.79 2dfpA1 ILE 184 HB 0.01 0.08 0.13 -0.04 1.89 2.06 2dfpA1 ILE 184 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 2dfpA1 ILE 184 HG13 0.07 -0.10 -0.04 -0.04 1.21 1.10 2dfpA1 ILE 184 HG23 -0.05 0.07 -0.35 -0.04 0.93 0.55 2dfpA1 ILE 184 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2dfpA1 GLN 185 H -0.34 0.11 -0.53 -0.55 8.47 7.16 2dfpA1 GLN 185 HA -0.16 0.44 0.45 -0.75 4.36 4.33 2dfpA1 GLN 185 HB2 -0.33 -0.01 0.07 -0.04 2.15 1.84 2dfpA1 GLN 185 HB3 -0.34 0.03 0.09 -0.04 2.02 1.76 2dfpA1 GLN 185 HG2 -1.21 -0.08 -0.01 -0.04 2.40 1.06 2dfpA1 GLN 185 HG3 -1.46 -0.01 -0.18 -0.04 2.39 0.71 2dfpA1 GLN 185 HE21 -0.18 -0.04 0.01 -0.04 6.97 6.72 2dfpA1 GLN 185 HE22 -0.38 -0.03 -0.02 -0.04 7.69 7.22 2dfpA1 PHE 186 H -0.61 0.38 -0.10 -0.55 8.34 7.46 2dfpA1 PHE 186 HA -0.10 0.07 0.57 -0.75 4.62 4.41 2dfpA1 PHE 186 HB2 -0.23 0.04 0.06 -0.04 3.15 2.98 2dfpA1 PHE 186 HB3 -0.25 -0.05 0.15 -0.04 3.06 2.87 2dfpA1 PHE 186 HD2 -0.11 -0.01 0.15 -0.04 7.28 7.27 2dfpA1 PHE 186 HE2 -0.12 -0.00 0.10 -0.04 7.38 7.31 2dfpA1 PHE 186 HZ -0.10 -0.02 0.05 -0.04 7.32 7.21 2dfpA1 PHE 187 H 0.27 0.33 -0.47 -0.55 8.34 7.91 2dfpA1 PHE 187 HA -0.02 0.12 0.65 -0.75 4.62 4.61 2dfpA1 PHE 187 HB2 0.00 0.10 0.02 -0.04 3.15 3.24 2dfpA1 PHE 187 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 2dfpA1 PHE 187 HD2 -0.39 0.07 -0.10 -0.04 7.28 6.83 2dfpA1 PHE 187 HE2 -0.57 -0.03 -0.15 -0.04 7.38 6.59 2dfpA1 PHE 187 HZ 0.21 -0.02 -0.16 -0.04 7.32 7.31 2dfpA1 GLY 188 H 0.02 0.40 -0.60 -0.55 8.43 7.70 2dfpA1 GLY 188 HA2 0.02 0.17 0.16 -0.51 4.01 3.85 2dfpA1 GLY 188 HA3 0.07 0.18 0.44 -0.51 4.01 4.19 2dfpA1 GLY 189 H 0.07 0.52 -0.14 -0.55 8.43 8.33 2dfpA1 GLY 189 HA2 0.05 0.15 0.79 -0.51 4.01 4.49 2dfpA1 GLY 189 HA3 0.06 -0.04 0.12 -0.51 4.01 3.64 2dfpA1 ASP 190 H 0.01 0.79 0.09 -0.55 8.40 8.74 2dfpA1 ASP 190 HA -0.05 0.14 0.54 -0.75 4.63 4.50 2dfpA1 ASP 190 HB2 -0.01 0.04 -0.31 -0.04 2.71 2.39 2dfpA1 ASP 190 HB3 -0.00 0.08 -0.06 -0.04 2.70 2.68 2dfpA1 PRO 191 HA -0.01 0.10 0.28 -0.51 4.44 4.30 2dfpA1 PRO 191 HB2 -0.21 0.08 0.13 -0.04 2.28 2.24 2dfpA1 PRO 191 HB3 -0.18 0.07 0.11 -0.04 2.02 1.97 2dfpA1 PRO 191 HG2 -0.11 -0.00 -0.03 -0.04 2.03 1.84 2dfpA1 PRO 191 HG3 -0.20 0.03 0.06 -0.04 2.03 1.88 2dfpA1 PRO 191 HD2 -0.08 0.02 0.17 -0.04 3.68 3.74 2dfpA1 PRO 191 HD3 -0.13 0.26 0.23 -0.04 3.65 3.97 2dfpA1 LYS 192 H -0.03 0.02 -0.59 -0.55 8.42 7.27 2dfpA1 LYS 192 HA 0.01 0.18 0.56 -0.75 4.32 4.32 2dfpA1 LYS 192 HB2 -0.02 -0.00 -0.09 -0.04 1.87 1.72 2dfpA1 LYS 192 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2dfpA1 LYS 192 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 2dfpA1 LYS 192 HG3 -0.04 -0.05 -0.06 -0.04 1.46 1.28 2dfpA1 LYS 192 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 2dfpA1 LYS 192 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 2dfpA1 LYS 192 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 2dfpA1 LYS 192 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dfpA1 THR 193 H 0.00 0.38 -0.31 -0.55 8.28 7.80 2dfpA1 THR 193 HA -0.01 0.24 0.95 -0.75 4.39 4.81 2dfpA1 THR 193 HB -0.01 -0.09 0.22 -0.04 4.32 4.39 2dfpA1 THR 193 HG23 -0.05 0.04 0.08 -0.04 1.22 1.26 2dfpA1 VAL 194 H 0.05 0.20 -0.16 -0.55 8.24 7.79 2dfpA1 VAL 194 HA 0.07 0.30 1.02 -0.75 4.13 4.77 2dfpA1 VAL 194 HB 0.14 -0.02 0.14 -0.04 2.12 2.33 2dfpA1 VAL 194 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.77 2dfpA1 VAL 194 HG23 0.08 0.01 -0.16 -0.04 0.95 0.83 2dfpA1 THR 195 H 0.08 0.73 0.40 -0.55 8.28 8.95 2dfpA1 THR 195 HA 0.15 0.30 1.09 -0.75 4.39 5.17 2dfpA1 THR 195 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 2dfpA1 THR 195 HG23 0.15 -0.03 -0.38 -0.04 1.22 0.92 2dfpA1 ILE 196 H 0.05 0.50 0.34 -0.55 8.25 8.60 2dfpA1 ILE 196 HA 0.16 0.20 1.08 -0.75 4.18 4.86 2dfpA1 ILE 196 HB -0.15 -0.02 0.06 -0.04 1.89 1.73 2dfpA1 ILE 196 HG12 -0.45 0.16 0.15 -0.04 1.49 1.31 2dfpA1 ILE 196 HG13 -0.21 -0.12 0.06 -0.04 1.21 0.90 2dfpA1 ILE 196 HG23 -0.19 0.00 -0.09 -0.04 0.93 0.61 2dfpA1 ILE 196 HD13 -0.94 0.01 -0.08 -0.04 0.88 -0.18 2dfpA1 PHE 197 H 0.43 0.75 0.39 -0.55 8.34 9.36 2dfpA1 PHE 197 HA 0.02 0.40 0.84 -0.75 4.62 5.12 2dfpA1 PHE 197 HB2 0.24 -0.08 0.06 -0.04 3.15 3.33 2dfpA1 PHE 197 HB3 0.14 0.05 -0.15 -0.04 3.06 3.06 2dfpA1 PHE 197 HD2 0.48 0.04 -0.17 -0.04 7.28 7.60 2dfpA1 PHE 197 HE2 0.08 -0.01 -0.28 -0.04 7.38 7.13 2dfpA1 PHE 197 HZ -0.21 0.03 -0.15 -0.04 7.32 6.95 2dfpA1 GLY 198 H 0.01 0.44 0.26 -0.55 8.43 8.60 2dfpA1 GLY 198 HA2 -1.66 0.09 0.48 -0.51 4.01 2.41 2dfpA1 GLY 198 HA3 -0.63 0.15 0.22 -0.51 4.01 3.24 2dfpA1 GLU 199 H -0.56 0.33 0.14 -0.55 8.60 7.97 2dfpA1 GLU 199 HA 0.07 0.43 0.96 -0.75 4.29 5.00 2dfpA1 GLU 199 HB2 0.49 0.03 -0.06 -0.04 2.09 2.51 2dfpA1 GLU 199 HB3 0.24 -0.03 0.17 -0.04 1.99 2.33 2dfpA1 GLU 199 HG2 0.08 0.28 0.06 -0.04 2.34 2.72 2dfpA1 GLU 199 HG3 0.14 -0.12 0.02 -0.04 2.34 2.34 2dfpA1 ALA 201 HA -0.03 0.03 0.25 -0.75 4.34 3.83 2dfpA1 ALA 201 HB3 -1.06 0.01 0.11 -0.04 1.41 0.43 2dfpA1 GLY 202 H -0.22 0.50 -0.97 -0.55 8.43 7.20 2dfpA1 GLY 202 HA2 -0.32 0.15 0.30 -0.51 4.01 3.62 2dfpA1 GLY 202 HA3 -0.41 0.21 0.03 -0.51 4.01 3.32 2dfpA1 GLY 203 H -0.12 0.02 -0.40 -0.55 8.43 7.38 2dfpA1 GLY 203 HA2 -0.12 0.21 0.43 -0.51 4.01 4.03 2dfpA1 GLY 203 HA3 -0.06 0.03 0.09 -0.51 4.01 3.56 2dfpA1 ALA 204 H -0.08 0.07 -0.58 -0.55 8.40 7.25 2dfpA1 ALA 204 HA -0.23 -0.12 -0.12 -0.75 4.34 3.11 2dfpA1 ALA 204 HB3 -0.18 0.06 -0.09 -0.04 1.41 1.16 2dfpA1 SER 205 H -0.13 0.56 -0.35 -0.55 8.46 7.99 2dfpA1 SER 205 HA -0.09 0.01 0.35 -0.75 4.49 4.01 2dfpA1 SER 205 HB2 -0.21 0.11 0.04 -0.04 3.95 3.85 2dfpA1 SER 205 HB3 -0.16 -0.01 -0.12 -0.04 3.93 3.59 2dfpA1 VAL 206 H -0.15 0.51 -0.36 -0.55 8.24 7.69 2dfpA1 VAL 206 HA -0.06 0.06 0.32 -0.75 4.13 3.69 2dfpA1 VAL 206 HB -0.12 0.10 0.09 -0.04 2.12 2.14 2dfpA1 VAL 206 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.62 2dfpA1 VAL 206 HG23 -0.13 0.07 -0.13 -0.04 0.95 0.72 2dfpA1 GLY 207 H -0.19 0.38 -0.38 -0.55 8.43 7.70 2dfpA1 GLY 207 HA2 -0.11 0.08 0.32 -0.51 4.01 3.79 2dfpA1 GLY 207 HA3 -0.36 -0.03 0.28 -0.51 4.01 3.38 2dfpA1 MET 208 H -0.09 0.43 -0.25 -0.55 8.47 8.02 2dfpA1 MET 208 HA 0.26 -0.01 0.51 -0.75 4.52 4.52 2dfpA1 MET 208 HB2 -0.08 0.10 0.13 -0.04 2.15 2.26 2dfpA1 MET 208 HB3 0.41 -0.07 0.05 -0.04 2.03 2.37 2dfpA1 MET 208 HG2 0.11 -0.06 -0.01 -0.04 2.63 2.63 2dfpA1 MET 208 HG3 -0.04 0.29 0.03 -0.04 2.56 2.80 2dfpA1 MET 208 HE3 -0.24 0.04 -0.02 -0.04 2.10 1.84 2dfpA1 HIS 209 H -0.09 0.53 -0.26 -0.55 8.41 8.05 2dfpA1 HIS 209 HA 0.09 -0.01 0.41 -0.75 4.63 4.37 2dfpA1 HIS 209 HB2 -0.18 0.13 0.01 -0.04 3.26 3.18 2dfpA1 HIS 209 HB3 0.06 0.02 -0.11 -0.04 3.20 3.12 2dfpA1 HIS 209 HD2 -0.16 -0.04 -0.24 -0.04 6.97 6.48 2dfpA1 HIS 209 HE1 0.16 0.14 -0.01 -0.04 7.75 8.01 2dfpA1 ILE 210 H 0.16 0.24 -0.38 -0.55 8.25 7.73 2dfpA1 ILE 210 HA 0.48 0.09 0.45 -0.75 4.18 4.46 2dfpA1 ILE 210 HB 0.17 0.05 0.13 -0.04 1.89 2.20 2dfpA1 ILE 210 HG12 0.40 0.05 -0.07 -0.04 1.49 1.82 2dfpA1 ILE 210 HG13 0.24 0.10 -0.07 -0.04 1.21 1.44 2dfpA1 ILE 210 HG23 0.31 -0.00 -0.19 -0.04 0.93 1.00 2dfpA1 ILE 210 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.68 2dfpA1 LEU 211 H 0.20 0.30 -0.25 -0.55 8.37 8.07 2dfpA1 LEU 211 HA 0.27 0.08 0.63 -0.75 4.35 4.59 2dfpA1 LEU 211 HB2 0.30 0.02 0.20 -0.04 1.64 2.12 2dfpA1 LEU 211 HB3 0.27 -0.07 0.00 -0.04 1.64 1.81 2dfpA1 LEU 211 HG 0.21 0.09 0.01 -0.04 1.64 1.92 2dfpA1 LEU 211 HD13 0.14 -0.06 -0.06 -0.04 0.93 0.91 2dfpA1 LEU 211 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.05 2dfpA1 SER 212 H 0.05 0.63 0.09 -0.55 8.46 8.68 2dfpA1 SER 212 HA -0.17 0.14 0.51 -0.75 4.49 4.22 2dfpA1 SER 212 HB2 -0.70 0.05 0.15 -0.04 3.95 3.41 2dfpA1 SER 212 HB3 -0.50 -0.12 0.10 -0.04 3.93 3.37 2dfpA1 PRO 213 HA -0.05 0.11 0.42 -0.51 4.44 4.41 2dfpA1 PRO 213 HB2 -0.08 -0.03 0.10 -0.04 2.28 2.22 2dfpA1 PRO 213 HB3 -0.06 0.01 0.08 -0.04 2.02 2.02 2dfpA1 PRO 213 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.02 2dfpA1 PRO 213 HG3 -0.03 0.11 0.09 -0.04 2.03 2.15 2dfpA1 PRO 213 HD2 -0.13 0.13 0.24 -0.04 3.68 3.89 2dfpA1 PRO 213 HD3 -0.04 0.26 0.29 -0.04 3.65 4.12 2dfpA1 GLY 214 H -0.21 0.16 -0.13 -0.55 8.43 7.70 2dfpA1 GLY 214 HA2 -0.09 0.06 0.34 -0.51 4.01 3.81 2dfpA1 GLY 214 HA3 -0.16 -0.02 0.26 -0.51 4.01 3.59 2dfpA1 SER 215 H -0.11 0.44 -0.59 -0.55 8.46 7.66 2dfpA1 SER 215 HA 0.01 0.16 0.98 -0.75 4.49 4.88 2dfpA1 SER 215 HB2 0.13 0.24 0.11 -0.04 3.95 4.38 2dfpA1 SER 215 HB3 0.25 -0.04 -0.01 -0.04 3.93 4.10 2dfpA1 ARG 216 H -0.00 0.34 0.09 -0.55 8.46 8.34 2dfpA1 ARG 216 HA -0.05 0.10 0.22 -0.75 4.34 3.85 2dfpA1 ARG 216 HB2 -0.10 -0.05 -0.05 -0.04 1.90 1.67 2dfpA1 ARG 216 HB3 -0.06 -0.03 0.11 -0.04 1.80 1.78 2dfpA1 ARG 216 HG2 -0.01 0.22 0.18 -0.04 1.67 2.02 2dfpA1 ARG 216 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.59 2dfpA1 ARG 216 HD2 0.09 0.04 -0.02 -0.04 3.22 3.29 2dfpA1 ARG 216 HD3 0.06 0.12 -0.64 -0.04 3.22 2.72 2dfpA1 ASP 217 H -0.09 0.10 -0.42 -0.55 8.40 7.44 2dfpA1 ASP 217 HA -0.18 0.15 0.49 -0.75 4.63 4.34 2dfpA1 ASP 217 HB2 -0.12 0.00 -0.05 -0.04 2.71 2.50 2dfpA1 ASP 217 HB3 -0.14 -0.02 0.08 -0.04 2.70 2.58 2dfpA1 LEU 218 H -0.04 0.58 -0.25 -0.55 8.37 8.11 2dfpA1 LEU 218 HA -0.18 0.15 0.74 -0.75 4.35 4.31 2dfpA1 LEU 218 HB2 0.11 0.07 0.04 -0.04 1.64 1.82 2dfpA1 LEU 218 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2dfpA1 LEU 218 HG -0.07 -0.02 -0.06 -0.04 1.64 1.44 2dfpA1 LEU 218 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.78 2dfpA1 LEU 218 HD23 -0.22 0.00 -0.09 -0.04 0.89 0.55 2dfpA1 PHE 219 H -0.31 0.43 -0.19 -0.55 8.34 7.72 2dfpA1 PHE 219 HA 0.02 0.09 0.68 -0.75 4.62 4.66 2dfpA1 PHE 219 HB2 0.03 0.01 0.03 -0.04 3.15 3.17 2dfpA1 PHE 219 HB3 -0.00 -0.01 -0.28 -0.04 3.06 2.72 2dfpA1 PHE 219 HD2 0.00 -0.01 -0.28 -0.04 7.28 6.96 2dfpA1 PHE 219 HE2 0.06 -0.01 -0.36 -0.04 7.38 7.03 2dfpA1 PHE 219 HZ 0.10 -0.05 -0.37 -0.04 7.32 6.96 2dfpA1 ARG 220 H 0.18 0.55 0.35 -0.55 8.46 8.99 2dfpA1 ARG 220 HA -0.08 0.16 0.87 -0.75 4.34 4.53 2dfpA1 ARG 220 HB2 0.00 0.10 0.07 -0.04 1.90 2.04 2dfpA1 ARG 220 HB3 0.03 0.02 0.15 -0.04 1.80 1.97 2dfpA1 ARG 220 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 2dfpA1 ARG 220 HG3 -0.04 -0.06 -0.26 -0.04 1.67 1.27 2dfpA1 ARG 220 HD2 -0.04 -0.03 0.14 -0.04 3.22 3.25 2dfpA1 ARG 220 HD3 -0.03 0.20 0.14 -0.04 3.22 3.49 2dfpA1 ARG 221 H 0.20 0.37 0.35 -0.55 8.46 8.82 2dfpA1 ARG 221 HA 0.24 0.19 0.57 -0.75 4.34 4.57 2dfpA1 ARG 221 HB2 0.12 0.01 0.26 -0.04 1.90 2.25 2dfpA1 ARG 221 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 2dfpA1 ARG 221 HG2 -0.11 -0.02 -0.13 -0.04 1.67 1.36 2dfpA1 ARG 221 HG3 -0.28 -0.08 -0.13 -0.04 1.67 1.15 2dfpA1 ARG 221 HD2 -1.10 -0.06 -0.06 -0.04 3.22 1.96 2dfpA1 ARG 221 HD3 -0.25 -0.05 -0.03 -0.04 3.22 2.85 2dfpA1 ALA 222 H 0.31 0.46 0.31 -0.55 8.40 8.94 2dfpA1 ALA 222 HA 0.15 0.28 1.09 -0.75 4.34 5.10 2dfpA1 ALA 222 HB3 0.09 -0.00 -0.12 -0.04 1.41 1.34 2dfpA1 ILE 223 H 0.10 0.67 0.44 -0.55 8.25 8.91 2dfpA1 ILE 223 HA -0.18 0.47 1.13 -0.75 4.18 4.84 2dfpA1 ILE 223 HB 0.19 -0.08 0.15 -0.04 1.89 2.11 2dfpA1 ILE 223 HG12 -0.54 0.03 -0.09 -0.04 1.49 0.85 2dfpA1 ILE 223 HG13 0.07 0.01 -0.36 -0.04 1.21 0.88 2dfpA1 ILE 223 HG23 -0.33 -0.03 -0.18 -0.04 0.93 0.35 2dfpA1 ILE 223 HD13 -0.63 0.01 -0.11 -0.04 0.88 0.10 2dfpA1 LEU 224 H -0.05 0.55 0.45 -0.55 8.37 8.78 2dfpA1 LEU 224 HA 0.01 0.17 1.12 -0.75 4.35 4.89 2dfpA1 LEU 224 HB2 -0.06 -0.08 0.20 -0.04 1.64 1.65 2dfpA1 LEU 224 HB3 -0.09 0.11 0.09 -0.04 1.64 1.71 2dfpA1 LEU 224 HG -0.12 0.08 -0.10 -0.04 1.64 1.46 2dfpA1 LEU 224 HD13 -0.05 -0.02 -0.27 -0.04 0.93 0.55 2dfpA1 LEU 224 HD23 -0.37 -0.00 -0.02 -0.04 0.89 0.46 2dfpA1 GLN 225 H 0.11 0.63 0.36 -0.55 8.47 9.02 2dfpA1 GLN 225 HA 0.26 0.19 1.14 -0.75 4.36 5.19 2dfpA1 GLN 225 HB2 0.32 -0.04 0.09 -0.04 2.15 2.48 2dfpA1 GLN 225 HB3 0.35 -0.10 -0.03 -0.04 2.02 2.20 2dfpA1 GLN 225 HG2 0.74 0.00 -0.16 -0.04 2.40 2.94 2dfpA1 GLN 225 HG3 0.47 0.03 -0.40 -0.04 2.39 2.45 2dfpA1 GLN 225 HE21 0.51 0.04 -0.17 -0.04 6.97 7.30 2dfpA1 GLN 225 HE22 0.42 -0.13 -0.15 -0.04 7.69 7.79 2dfpA1 SER 226 H 0.10 0.71 0.36 -0.55 8.46 9.09 2dfpA1 SER 226 HA 0.12 0.05 0.45 -0.75 4.49 4.35 2dfpA1 SER 226 HB2 0.12 0.09 0.04 -0.04 3.95 4.17 2dfpA1 SER 226 HB3 0.30 0.01 0.31 -0.04 3.93 4.51 2dfpA1 GLY 227 H 0.04 0.27 -0.12 -0.55 8.43 8.07 2dfpA1 GLY 227 HA2 0.18 0.13 0.51 -0.51 4.01 4.32 2dfpA1 GLY 227 HA3 0.10 -0.08 0.22 -0.51 4.01 3.73 2dfpA1 SER 228 H -0.17 0.33 0.14 -0.55 8.46 8.21 2dfpA1 SER 228 HA -0.44 0.27 0.66 -0.75 4.49 4.23 2dfpA1 SER 228 HB2 -0.16 -0.02 -0.18 -0.04 3.95 3.55 2dfpA1 SER 228 HB3 -0.25 -0.16 -0.39 -0.04 3.93 3.09 2dfpA1 PRO 229 HA -0.26 0.09 0.27 -0.51 4.44 4.03 2dfpA1 PRO 229 HB2 -0.14 0.03 -0.09 -0.04 2.28 2.04 2dfpA1 PRO 229 HB3 -0.16 0.11 -0.11 -0.04 2.02 1.82 2dfpA1 PRO 229 HG2 -0.20 -0.00 -0.04 -0.04 2.03 1.74 2dfpA1 PRO 229 HG3 -0.26 0.19 -0.09 -0.04 2.03 1.83 2dfpA1 PRO 229 HD2 -1.14 0.08 0.13 -0.04 3.68 2.71 2dfpA1 PRO 229 HD3 -0.72 0.14 0.17 -0.04 3.65 3.20 2dfpA1 ASN 230 H -0.22 0.07 -0.37 -0.55 8.53 7.47 2dfpA1 ASN 230 HA -0.20 0.17 0.57 -0.75 4.76 4.55 2dfpA1 ASN 230 HB2 -0.03 0.01 0.07 -0.04 2.88 2.90 2dfpA1 ASN 230 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.69 2dfpA1 ASN 230 HD21 0.18 0.32 0.06 -0.04 7.03 7.54 2dfpA1 ASN 230 HD22 0.12 -0.01 -0.06 -0.04 7.74 7.75 2dfpA1 CYS 231 H -0.44 0.35 -0.39 -0.55 8.50 7.47 2dfpA1 CYS 231 HA -0.33 0.11 0.41 -0.75 4.58 4.03 2dfpA1 CYS 231 HB2 -1.38 -0.00 0.15 -0.04 2.97 1.70 2dfpA1 CYS 231 HB3 -1.52 -0.04 0.12 -0.04 2.97 1.49 2dfpA1 PRO 232 HA -0.16 0.12 0.43 -0.51 4.44 4.32 2dfpA1 PRO 232 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 2dfpA1 PRO 232 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 2dfpA1 PRO 232 HG2 -0.05 -0.04 0.07 -0.04 2.03 1.97 2dfpA1 PRO 232 HG3 -0.54 0.13 0.05 -0.04 2.03 1.62 2dfpA1 PRO 232 HD2 -0.25 0.12 0.30 -0.04 3.68 3.81 2dfpA1 PRO 232 HD3 -0.22 0.18 0.26 -0.04 3.65 3.83 2dfpA1 TRP 233 H -0.80 0.04 -0.33 -0.55 7.97 6.33 2dfpA1 TRP 233 HA -0.01 0.24 0.73 -0.75 4.62 4.82 2dfpA1 TRP 233 HB2 -0.01 0.01 0.06 -0.04 3.23 3.25 2dfpA1 TRP 233 HB3 -0.19 -0.00 0.03 -0.04 3.23 3.03 2dfpA1 TRP 233 HD1 -0.20 0.00 0.07 -0.04 7.22 7.05 2dfpA1 TRP 233 HE1 -0.21 0.41 0.17 -0.04 10.20 10.53 2dfpA1 TRP 233 HE3 0.10 0.09 -0.33 -0.04 7.59 7.41 2dfpA1 TRP 233 HZ2 -0.15 -0.01 0.16 -0.04 7.44 7.39 2dfpA1 TRP 233 HZ3 -0.34 -0.05 -0.00 -0.04 7.13 6.69 2dfpA1 TRP 233 HH2 -0.25 -0.01 0.17 -0.04 7.19 7.06 2dfpA1 ALA 234 H -0.77 0.36 -0.32 -0.55 8.40 7.13 2dfpA1 ALA 234 HA 0.01 0.16 0.66 -0.75 4.34 4.42 2dfpA1 ALA 234 HB3 -0.81 -0.00 0.05 -0.04 1.41 0.60 2dfpA1 SER 235 H -0.20 0.28 -0.20 -0.55 8.46 7.79 2dfpA1 SER 235 HA -0.24 0.29 0.44 -0.75 4.49 4.23 2dfpA1 SER 235 HB2 -0.31 -0.08 -0.07 -0.04 3.95 3.45 2dfpA1 SER 235 HB3 -0.35 0.10 -0.28 -0.04 3.93 3.35 2dfpA1 VAL 236 H -0.13 0.58 0.32 -0.55 8.24 8.46 2dfpA1 VAL 236 HA -0.08 0.19 0.82 -0.75 4.13 4.31 2dfpA1 VAL 236 HB -0.04 -0.18 0.14 -0.04 2.12 2.00 2dfpA1 VAL 236 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 2dfpA1 VAL 236 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.80 2dfpA1 SER 237 H -0.06 0.13 0.19 -0.55 8.46 8.18 2dfpA1 SER 237 HA -0.07 0.17 0.67 -0.75 4.49 4.50 2dfpA1 SER 237 HB2 -0.05 0.01 0.21 -0.04 3.95 4.08 2dfpA1 SER 237 HB3 -0.06 0.13 0.17 -0.04 3.93 4.13 2dfpA1 VAL 238 H -0.07 0.27 0.22 -0.55 8.24 8.11 2dfpA1 VAL 238 HA -0.04 0.13 0.44 -0.75 4.13 3.91 2dfpA1 VAL 238 HB -0.02 0.00 0.09 -0.04 2.12 2.16 2dfpA1 VAL 238 HG13 -0.41 0.09 0.04 -0.04 0.97 0.65 2dfpA1 VAL 238 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 2dfpA1 ALA 239 H -0.02 0.07 -0.07 -0.55 8.40 7.84 2dfpA1 ALA 239 HA 0.02 0.12 0.39 -0.75 4.34 4.11 2dfpA1 ALA 239 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2dfpA1 GLU 240 H -0.02 -0.00 -0.21 -0.55 8.60 7.82 2dfpA1 GLU 240 HA -0.00 0.08 0.44 -0.75 4.29 4.06 2dfpA1 GLU 240 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.14 2dfpA1 GLU 240 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 2dfpA1 GLU 240 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2dfpA1 GLU 240 HG3 -0.01 0.07 -0.18 -0.04 2.34 2.17 2dfpA1 GLY 241 H -0.01 0.45 -0.19 -0.55 8.43 8.14 2dfpA1 GLY 241 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 2dfpA1 GLY 241 HA3 0.03 0.07 0.36 -0.51 4.01 3.95 2dfpA1 ARG 242 H 0.02 0.45 -0.10 -0.55 8.46 8.27 2dfpA1 ARG 242 HA 0.02 0.09 0.54 -0.75 4.34 4.24 2dfpA1 ARG 242 HB2 0.04 -0.08 0.22 -0.04 1.90 2.04 2dfpA1 ARG 242 HB3 0.02 0.16 0.29 -0.04 1.80 2.23 2dfpA1 ARG 242 HG2 0.01 0.03 -0.09 -0.04 1.67 1.58 2dfpA1 ARG 242 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.53 2dfpA1 ARG 242 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2dfpA1 ARG 242 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2dfpA1 ARG 243 H 0.01 0.54 -0.04 -0.55 8.46 8.42 2dfpA1 ARG 243 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 2dfpA1 ARG 243 HB2 0.00 0.12 0.20 -0.04 1.90 2.18 2dfpA1 ARG 243 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 2dfpA1 ARG 243 HG2 0.01 -0.05 0.07 -0.04 1.67 1.65 2dfpA1 ARG 243 HG3 0.01 0.12 0.08 -0.04 1.67 1.84 2dfpA1 ARG 243 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2dfpA1 ARG 243 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2dfpA1 ARG 244 H -0.00 0.55 -0.19 -0.55 8.46 8.27 2dfpA1 ARG 244 HA -0.03 0.07 0.45 -0.75 4.34 4.07 2dfpA1 ARG 244 HB2 -0.06 0.11 0.14 -0.04 1.90 2.04 2dfpA1 ARG 244 HB3 -0.25 -0.10 -0.03 -0.04 1.80 1.37 2dfpA1 ARG 244 HG2 -0.12 0.04 -0.04 -0.04 1.67 1.51 2dfpA1 ARG 244 HG3 -0.06 0.10 0.08 -0.04 1.67 1.74 2dfpA1 ARG 244 HD2 -0.19 0.06 0.00 -0.04 3.22 3.05 2dfpA1 ARG 244 HD3 -0.32 -0.10 -0.01 -0.04 3.22 2.75 2dfpA1 ALA 245 H 0.06 0.68 -0.07 -0.55 8.40 8.52 2dfpA1 ALA 245 HA 0.11 -0.03 0.44 -0.75 4.34 4.11 2dfpA1 ALA 245 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 2dfpA1 VAL 246 H 0.01 0.58 -0.11 -0.55 8.24 8.17 2dfpA1 VAL 246 HA -0.01 0.01 0.41 -0.75 4.13 3.80 2dfpA1 VAL 246 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 2dfpA1 VAL 246 HG13 0.00 0.07 0.01 -0.04 0.97 1.02 2dfpA1 VAL 246 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2dfpA1 GLU 247 H 0.01 0.67 -0.04 -0.55 8.60 8.70 2dfpA1 GLU 247 HA 0.01 -0.03 0.43 -0.75 4.29 3.94 2dfpA1 GLU 247 HB2 0.00 0.03 0.15 -0.04 2.09 2.22 2dfpA1 GLU 247 HB3 0.00 0.10 0.15 -0.04 1.99 2.19 2dfpA1 GLU 247 HG2 -0.02 0.17 0.05 -0.04 2.34 2.51 2dfpA1 GLU 247 HG3 0.00 -0.03 -0.12 -0.04 2.34 2.15 2dfpA1 LEU 248 H 0.06 0.54 -0.36 -0.55 8.37 8.07 2dfpA1 LEU 248 HA 0.06 0.03 0.35 -0.75 4.35 4.03 2dfpA1 LEU 248 HB2 0.26 0.03 0.09 -0.04 1.64 1.98 2dfpA1 LEU 248 HB3 0.01 0.12 0.12 -0.04 1.64 1.86 2dfpA1 LEU 248 HG -0.02 -0.01 -0.19 -0.04 1.64 1.38 2dfpA1 LEU 248 HD13 0.07 0.00 -0.04 -0.04 0.93 0.93 2dfpA1 LEU 248 HD23 -0.25 -0.03 -0.04 -0.04 0.89 0.53 2dfpA1 GLY 249 H -0.00 0.48 -0.13 -0.55 8.43 8.23 2dfpA1 GLY 249 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 2dfpA1 GLY 249 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 2dfpA1 ARG 250 H 0.01 0.69 -0.13 -0.55 8.46 8.47 2dfpA1 ARG 250 HA 0.01 -0.05 0.42 -0.75 4.34 3.98 2dfpA1 ARG 250 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2dfpA1 ARG 250 HB3 0.01 0.16 0.14 -0.04 1.80 2.07 2dfpA1 ARG 250 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2dfpA1 ARG 250 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 2dfpA1 ARG 250 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2dfpA1 ARG 250 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 2dfpA1 ASN 251 H 0.02 0.50 -0.31 -0.55 8.53 8.19 2dfpA1 ASN 251 HA 0.02 0.01 0.47 -0.75 4.76 4.51 2dfpA1 ASN 251 HB2 0.03 0.17 0.12 -0.04 2.88 3.15 2dfpA1 ASN 251 HB3 0.03 -0.09 0.06 -0.04 2.79 2.75 2dfpA1 ASN 251 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 2dfpA1 ASN 251 HD22 0.02 0.42 0.04 -0.04 7.74 8.18 2dfpA1 LEU 252 H 0.01 0.40 -0.42 -0.55 8.37 7.82 2dfpA1 LEU 252 HA 0.02 0.16 0.88 -0.75 4.35 4.66 2dfpA1 LEU 252 HB2 0.01 0.03 0.02 -0.04 1.64 1.65 2dfpA1 LEU 252 HB3 0.01 -0.07 0.09 -0.04 1.64 1.63 2dfpA1 LEU 252 HG 0.02 0.02 -0.33 -0.04 1.64 1.30 2dfpA1 LEU 252 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2dfpA1 LEU 252 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 2dfpA1 ASN 253 H 0.02 0.31 -0.29 -0.55 8.53 8.02 2dfpA1 ASN 253 HA 0.02 0.03 0.29 -0.75 4.76 4.34 2dfpA1 ASN 253 HB2 0.02 0.12 0.11 -0.04 2.88 3.09 2dfpA1 ASN 253 HB3 0.02 -0.08 0.11 -0.04 2.79 2.79 2dfpA1 ASN 253 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2dfpA1 ASN 253 HD22 0.02 0.08 -0.00 -0.04 7.74 7.79 2dfpA1 CYS 254 H 0.01 0.43 -0.09 -0.55 8.50 8.31 2dfpA1 CYS 254 HA 0.02 0.20 0.89 -0.75 4.58 4.93 2dfpA1 CYS 254 HB2 0.01 -0.05 -0.09 -0.04 2.97 2.80 2dfpA1 CYS 254 HB3 0.02 0.06 -0.16 -0.04 2.97 2.84 2dfpA1 ASN 255 H 0.03 0.16 0.12 -0.55 8.53 8.30 2dfpA1 ASN 255 HA 0.02 0.05 0.41 -0.75 4.76 4.49 2dfpA1 ASN 255 HB2 0.04 0.09 0.13 -0.04 2.88 3.09 2dfpA1 ASN 255 HB3 0.04 -0.00 0.07 -0.04 2.79 2.86 2dfpA1 ASN 255 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2dfpA1 ASN 255 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 2dfpA1 LEU 256 H 0.01 0.16 0.13 -0.55 8.37 8.12 2dfpA1 LEU 256 HA 0.01 0.20 0.81 -0.75 4.35 4.61 2dfpA1 LEU 256 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2dfpA1 LEU 256 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 2dfpA1 LEU 256 HG 0.01 0.18 -0.03 -0.04 1.64 1.76 2dfpA1 LEU 256 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2dfpA1 LEU 256 HD23 0.01 -0.02 -0.41 -0.04 0.89 0.43 2dfpA1 ASN 257 H 0.01 0.07 -0.20 -0.55 8.53 7.87 2dfpA1 ASN 257 HA 0.01 0.22 0.60 -0.75 4.76 4.84 2dfpA1 ASN 257 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 2dfpA1 ASN 257 HB3 0.00 0.03 0.04 -0.04 2.79 2.83 2dfpA1 ASN 257 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2dfpA1 ASN 257 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2dfpA1 SER 258 H 0.01 0.17 -0.11 -0.55 8.46 7.98 2dfpA1 SER 258 HA 0.00 0.25 0.57 -0.75 4.49 4.56 2dfpA1 SER 258 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2dfpA1 SER 258 HB3 0.00 0.18 -0.17 -0.04 3.93 3.90 2dfpA1 ASP 259 H -0.00 0.25 0.11 -0.55 8.40 8.21 2dfpA1 ASP 259 HA -0.01 0.14 0.36 -0.75 4.63 4.37 2dfpA1 ASP 259 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 2dfpA1 ASP 259 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2dfpA1 GLU 260 H 0.01 0.09 -0.17 -0.55 8.60 7.98 2dfpA1 GLU 260 HA 0.03 0.11 0.27 -0.75 4.29 3.95 2dfpA1 GLU 260 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 2dfpA1 GLU 260 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 2dfpA1 GLU 260 HG2 0.00 0.07 0.00 -0.04 2.34 2.37 2dfpA1 GLU 260 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 2dfpA1 GLU 261 H 0.02 0.01 -0.42 -0.55 8.60 7.67 2dfpA1 GLU 261 HA 0.06 0.09 0.41 -0.75 4.29 4.09 2dfpA1 GLU 261 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2dfpA1 GLU 261 HB3 0.03 0.07 -0.08 -0.04 1.99 1.98 2dfpA1 GLU 261 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2dfpA1 GLU 261 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 2dfpA1 LEU 262 H 0.02 0.49 -0.04 -0.55 8.37 8.30 2dfpA1 LEU 262 HA 0.02 0.12 0.42 -0.75 4.35 4.15 2dfpA1 LEU 262 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.67 2dfpA1 LEU 262 HB3 -0.01 0.01 0.16 -0.04 1.64 1.76 2dfpA1 LEU 262 HG -0.07 0.01 -0.28 -0.04 1.64 1.25 2dfpA1 LEU 262 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 2dfpA1 LEU 262 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 2dfpA1 ILE 263 H 0.02 0.72 -0.05 -0.55 8.25 8.38 2dfpA1 ILE 263 HA -0.01 0.02 0.26 -0.75 4.18 3.70 2dfpA1 ILE 263 HB 0.05 0.00 0.03 -0.04 1.89 1.93 2dfpA1 ILE 263 HG12 -0.11 0.04 -0.10 -0.04 1.49 1.29 2dfpA1 ILE 263 HG13 -0.05 -0.01 0.01 -0.04 1.21 1.12 2dfpA1 ILE 263 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 2dfpA1 ILE 263 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.64 2dfpA1 HIS 264 H 0.14 0.41 -0.37 -0.55 8.41 8.04 2dfpA1 HIS 264 HA 0.05 0.02 0.30 -0.75 4.63 4.25 2dfpA1 HIS 264 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 2dfpA1 HIS 264 HB3 0.02 0.08 0.20 -0.04 3.20 3.46 2dfpA1 HIS 264 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.84 2dfpA1 HIS 264 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2dfpA1 CYS 265 H 0.07 0.48 -0.15 -0.55 8.50 8.34 2dfpA1 CYS 265 HA -0.11 -0.01 0.42 -0.75 4.58 4.13 2dfpA1 CYS 265 HB2 0.05 -0.08 0.18 -0.04 2.97 3.09 2dfpA1 CYS 265 HB3 0.02 0.18 0.21 -0.04 2.97 3.34 2dfpA1 LEU 266 H 0.02 0.51 -0.14 -0.55 8.37 8.21 2dfpA1 LEU 266 HA 0.03 -0.01 0.31 -0.75 4.35 3.94 2dfpA1 LEU 266 HB2 0.13 0.09 0.04 -0.04 1.64 1.86 2dfpA1 LEU 266 HB3 0.22 -0.06 -0.04 -0.04 1.64 1.71 2dfpA1 LEU 266 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 2dfpA1 LEU 266 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.52 2dfpA1 LEU 266 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2dfpA1 ARG 267 H 0.05 0.52 -0.26 -0.55 8.46 8.22 2dfpA1 ARG 267 HA -0.07 0.01 0.43 -0.75 4.34 3.96 2dfpA1 ARG 267 HB2 -0.06 0.10 0.05 -0.04 1.90 1.95 2dfpA1 ARG 267 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.70 2dfpA1 ARG 267 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 2dfpA1 ARG 267 HG3 0.16 0.21 -0.02 -0.04 1.67 1.97 2dfpA1 ARG 267 HD2 0.07 -0.12 -0.05 -0.04 3.22 3.07 2dfpA1 ARG 267 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2dfpA1 GLU 268 H -0.09 0.37 -0.60 -0.55 8.60 7.74 2dfpA1 GLU 268 HA -0.08 0.02 0.60 -0.75 4.29 4.08 2dfpA1 GLU 268 HB2 -0.12 0.32 0.23 -0.04 2.09 2.48 2dfpA1 GLU 268 HB3 -0.06 -0.12 -0.02 -0.04 1.99 1.75 2dfpA1 GLU 268 HG2 -0.48 0.14 -0.03 -0.04 2.34 1.94 2dfpA1 GLU 268 HG3 -0.14 -0.10 0.00 -0.04 2.34 2.06 2dfpA1 LYS 269 H -0.01 0.26 -0.10 -0.55 8.42 8.01 2dfpA1 LYS 269 HA 0.01 -0.04 0.41 -0.75 4.32 3.95 2dfpA1 LYS 269 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 2dfpA1 LYS 269 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 2dfpA1 LYS 269 HG2 0.00 0.21 0.08 -0.04 1.46 1.71 2dfpA1 LYS 269 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 2dfpA1 LYS 269 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 2dfpA1 LYS 269 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 2dfpA1 LYS 269 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2dfpA1 LYS 269 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2dfpA1 LYS 270 H 0.03 0.04 0.19 -0.55 8.42 8.12 2dfpA1 LYS 270 HA 0.03 0.19 0.57 -0.75 4.32 4.35 2dfpA1 LYS 270 HB2 0.04 -0.09 0.11 -0.04 1.87 1.89 2dfpA1 LYS 270 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 2dfpA1 LYS 270 HG2 0.01 0.14 0.06 -0.04 1.46 1.63 2dfpA1 LYS 270 HG3 0.02 0.01 0.10 -0.04 1.46 1.54 2dfpA1 LYS 270 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2dfpA1 LYS 270 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 2dfpA1 LYS 270 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 2dfpA1 LYS 270 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 2dfpA1 PRO 271 HA 0.42 0.13 0.40 -0.51 4.44 4.88 2dfpA1 PRO 271 HB2 0.01 -0.03 0.09 -0.04 2.28 2.32 2dfpA1 PRO 271 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 2dfpA1 PRO 271 HG2 -0.07 0.01 0.11 -0.04 2.03 2.04 2dfpA1 PRO 271 HG3 -0.02 0.12 0.14 -0.04 2.03 2.22 2dfpA1 PRO 271 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2dfpA1 PRO 271 HD3 0.02 0.23 0.29 -0.04 3.65 4.15 2dfpA1 GLN 272 H 0.07 0.17 -0.11 -0.55 8.47 8.05 2dfpA1 GLN 272 HA 0.13 0.04 0.34 -0.75 4.36 4.12 2dfpA1 GLN 272 HB2 0.06 0.01 0.09 -0.04 2.15 2.27 2dfpA1 GLN 272 HB3 0.06 0.04 -0.03 -0.04 2.02 2.06 2dfpA1 GLN 272 HG2 0.06 0.04 0.02 -0.04 2.40 2.47 2dfpA1 GLN 272 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 2dfpA1 GLN 272 HE21 0.16 0.02 -0.03 -0.04 6.97 7.08 2dfpA1 GLN 272 HE22 0.13 0.03 0.02 -0.04 7.69 7.83 2dfpA1 GLU 273 H 0.09 0.42 -0.59 -0.55 8.60 7.96 2dfpA1 GLU 273 HA 0.07 0.07 0.48 -0.75 4.29 4.15 2dfpA1 GLU 273 HB2 0.05 0.15 0.06 -0.04 2.09 2.31 2dfpA1 GLU 273 HB3 0.04 0.06 0.03 -0.04 1.99 2.07 2dfpA1 GLU 273 HG2 0.04 0.01 -0.00 -0.04 2.34 2.35 2dfpA1 GLU 273 HG3 0.05 -0.11 0.04 -0.04 2.34 2.28 2dfpA1 LEU 274 H 0.09 0.35 -0.08 -0.55 8.37 8.17 2dfpA1 LEU 274 HA -0.01 0.13 0.52 -0.75 4.35 4.23 2dfpA1 LEU 274 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 2dfpA1 LEU 274 HB3 -0.20 -0.11 -0.02 -0.04 1.64 1.27 2dfpA1 LEU 274 HG -0.10 -0.01 -0.01 -0.04 1.64 1.48 2dfpA1 LEU 274 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2dfpA1 LEU 274 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.54 2dfpA1 ILE 275 H 0.16 0.42 -0.07 -0.55 8.25 8.21 2dfpA1 ILE 275 HA 0.10 -0.02 0.37 -0.75 4.18 3.87 2dfpA1 ILE 275 HB 0.20 0.04 0.05 -0.04 1.89 2.14 2dfpA1 ILE 275 HG12 0.31 -0.04 -0.11 -0.04 1.49 1.60 2dfpA1 ILE 275 HG13 0.33 0.04 -0.03 -0.04 1.21 1.51 2dfpA1 ILE 275 HG23 0.37 0.01 -0.14 -0.04 0.93 1.13 2dfpA1 ILE 275 HD13 0.22 0.00 -0.31 -0.04 0.88 0.74 2dfpA1 ASP 276 H 0.13 0.52 -0.26 -0.55 8.40 8.24 2dfpA1 ASP 276 HA 0.22 -0.02 0.34 -0.75 4.63 4.41 2dfpA1 ASP 276 HB2 0.09 0.13 0.13 -0.04 2.71 3.03 2dfpA1 ASP 276 HB3 0.11 -0.03 0.01 -0.04 2.70 2.75 2dfpA1 VAL 277 H 0.08 0.34 -0.36 -0.55 8.24 7.75 2dfpA1 VAL 277 HA 0.10 0.21 1.04 -0.75 4.13 4.74 2dfpA1 VAL 277 HB 0.05 -0.04 0.14 -0.04 2.12 2.23 2dfpA1 VAL 277 HG13 0.06 0.05 -0.06 -0.04 0.97 0.98 2dfpA1 VAL 277 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 2dfpA1 GLU 278 H -0.01 0.41 -0.08 -0.55 8.60 8.38 2dfpA1 GLU 278 HA 0.01 0.07 0.32 -0.75 4.29 3.93 2dfpA1 GLU 278 HB2 -0.03 -0.13 0.15 -0.04 2.09 2.04 2dfpA1 GLU 278 HB3 -0.08 0.16 0.12 -0.04 1.99 2.14 2dfpA1 GLU 278 HG2 -0.51 0.28 0.15 -0.04 2.34 2.21 2dfpA1 GLU 278 HG3 -1.38 -0.03 -0.13 -0.04 2.34 0.76 2dfpA1 TRP 279 H 0.06 0.19 -0.35 -0.55 7.97 7.33 2dfpA1 TRP 279 HA -0.09 0.21 0.69 -0.75 4.62 4.68 2dfpA1 TRP 279 HB2 -0.06 0.04 0.01 -0.04 3.23 3.17 2dfpA1 TRP 279 HB3 -0.12 0.04 0.15 -0.04 3.23 3.26 2dfpA1 TRP 279 HD1 -0.03 0.12 -0.00 -0.04 7.22 7.26 2dfpA1 TRP 279 HE1 -0.31 -0.05 0.00 -0.04 10.20 9.80 2dfpA1 TRP 279 HE3 -0.19 0.29 -0.18 -0.04 7.59 7.47 2dfpA1 TRP 279 HZ2 -0.65 -0.04 -0.04 -0.04 7.44 6.67 2dfpA1 TRP 279 HZ3 -0.21 -0.15 -0.24 -0.04 7.13 6.50 2dfpA1 TRP 279 HH2 -2.12 -0.02 -0.06 -0.04 7.19 4.95 2dfpA1 ASN 280 H 0.07 0.51 -0.25 -0.55 8.53 8.31 2dfpA1 ASN 280 HA 0.05 0.15 0.68 -0.75 4.76 4.89 2dfpA1 ASN 280 HB2 0.04 0.11 0.06 -0.04 2.88 3.04 2dfpA1 ASN 280 HB3 0.03 -0.04 0.15 -0.04 2.79 2.88 2dfpA1 ASN 280 HD21 0.07 -0.02 0.08 -0.04 7.03 7.12 2dfpA1 ASN 280 HD22 0.05 0.02 0.09 -0.04 7.74 7.86 2dfpA1 VAL 281 H -0.05 0.17 -0.35 -0.55 8.24 7.46 2dfpA1 VAL 281 HA -0.04 0.32 0.97 -0.75 4.13 4.63 2dfpA1 VAL 281 HB -0.04 -0.04 0.01 -0.04 2.12 2.01 2dfpA1 VAL 281 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 2dfpA1 VAL 281 HG23 -0.26 0.00 -0.14 -0.04 0.95 0.51 2dfpA1 LEU 282 H -0.15 0.13 -0.13 -0.55 8.37 7.67 2dfpA1 LEU 282 HA -0.26 0.01 0.31 -0.75 4.35 3.66 2dfpA1 LEU 282 HB2 -0.27 0.00 -0.10 -0.04 1.64 1.23 2dfpA1 LEU 282 HB3 -0.31 0.07 0.06 -0.04 1.64 1.42 2dfpA1 LEU 282 HG -1.04 -0.12 -0.07 -0.04 1.64 0.37 2dfpA1 LEU 282 HD13 -0.30 0.01 -0.07 -0.04 0.93 0.53 2dfpA1 LEU 282 HD23 -0.78 0.02 -0.05 -0.04 0.89 0.03 2dfpA1 PRO 283 HA -0.03 0.16 0.54 -0.51 4.44 4.59 2dfpA1 PRO 283 HB2 0.12 -0.05 0.12 -0.04 2.28 2.44 2dfpA1 PRO 283 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2dfpA1 PRO 283 HG2 0.32 0.01 0.00 -0.04 2.03 2.32 2dfpA1 PRO 283 HG3 0.09 -0.04 0.06 -0.04 2.03 2.09 2dfpA1 PRO 283 HD2 -0.17 0.04 0.18 -0.04 3.68 3.69 2dfpA1 PRO 283 HD3 -0.09 0.21 0.20 -0.04 3.65 3.93 2dfpA1 PHE 284 H -0.63 0.29 -0.33 -0.55 8.34 7.12 2dfpA1 PHE 284 HA -0.01 0.11 0.69 -0.75 4.62 4.66 2dfpA1 PHE 284 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 2dfpA1 PHE 284 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 2dfpA1 PHE 284 HD2 -0.04 0.10 -0.36 -0.04 7.28 6.94 2dfpA1 PHE 284 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.21 2dfpA1 PHE 284 HZ 0.06 0.02 -0.06 -0.04 7.32 7.30 2dfpA1 ASP 285 H 0.13 0.11 0.13 -0.55 8.40 8.22 2dfpA1 ASP 285 HA -0.06 0.16 0.71 -0.75 4.63 4.69 2dfpA1 ASP 285 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 2dfpA1 ASP 285 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 2dfpA1 SER 286 H -0.07 0.29 0.19 -0.55 8.46 8.32 2dfpA1 SER 286 HA -0.01 0.20 0.53 -0.75 4.49 4.45 2dfpA1 SER 286 HB2 0.07 0.02 0.24 -0.04 3.95 4.24 2dfpA1 SER 286 HB3 0.28 0.01 -0.38 -0.04 3.93 3.80 2dfpA1 ILE 287 H -0.17 0.41 0.16 -0.55 8.25 8.10 2dfpA1 ILE 287 HA -0.20 0.13 0.38 -0.75 4.18 3.74 2dfpA1 ILE 287 HB -0.58 0.01 0.11 -0.04 1.89 1.39 2dfpA1 ILE 287 HG12 -0.18 0.08 -0.39 -0.04 1.49 0.96 2dfpA1 ILE 287 HG13 -0.24 -0.09 -0.11 -0.04 1.21 0.73 2dfpA1 ILE 287 HG23 -0.94 -0.01 -0.21 -0.04 0.93 -0.28 2dfpA1 ILE 287 HD13 -0.14 0.03 -0.18 -0.04 0.88 0.55 2dfpA1 PHE 288 H -0.28 0.10 -0.11 -0.55 8.34 7.50 2dfpA1 PHE 288 HA -0.16 0.07 0.72 -0.75 4.62 4.49 2dfpA1 PHE 288 HB2 -0.38 0.06 0.09 -0.04 3.15 2.88 2dfpA1 PHE 288 HB3 -1.08 -0.02 0.04 -0.04 3.06 1.96 2dfpA1 PHE 288 HD2 -0.12 0.05 -0.02 -0.04 7.28 7.16 2dfpA1 PHE 288 HE2 -0.93 -0.02 -0.02 -0.04 7.38 6.37 2dfpA1 PHE 288 HZ -1.57 -0.04 -0.04 -0.04 7.32 5.62 2dfpA1 ARG 289 H 0.10 0.07 0.12 -0.55 8.46 8.19 2dfpA1 ARG 289 HA -0.13 0.36 1.11 -0.75 4.34 4.92 2dfpA1 ARG 289 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 2dfpA1 ARG 289 HB3 0.20 0.03 0.23 -0.04 1.80 2.22 2dfpA1 ARG 289 HG2 -0.08 0.12 -0.33 -0.04 1.67 1.34 2dfpA1 ARG 289 HG3 -0.08 -0.04 0.01 -0.04 1.67 1.52 2dfpA1 ARG 289 HD2 -0.14 0.08 0.04 -0.04 3.22 3.16 2dfpA1 ARG 289 HD3 -0.08 -0.07 0.06 -0.04 3.22 3.09 2dfpA1 PHE 290 H -0.46 0.05 -0.06 -0.55 8.34 7.32 2dfpA1 PHE 290 HA -0.41 0.10 0.69 -0.75 4.62 4.25 2dfpA1 PHE 290 HB2 -0.03 0.01 -0.10 -0.04 3.15 2.99 2dfpA1 PHE 290 HB3 -0.25 -0.04 0.04 -0.04 3.06 2.76 2dfpA1 PHE 290 HD2 0.12 -0.02 -0.13 -0.04 7.28 7.22 2dfpA1 PHE 290 HE2 0.08 0.10 0.00 -0.04 7.38 7.52 2dfpA1 PHE 290 HZ -0.83 -0.07 0.01 -0.04 7.32 6.39 2dfpA1 SER 291 H -0.30 0.05 0.16 -0.55 8.46 7.82 2dfpA1 SER 291 HA -0.26 0.27 0.79 -0.75 4.49 4.53 2dfpA1 SER 291 HB2 -0.94 0.01 0.08 -0.04 3.95 3.05 2dfpA1 SER 291 HB3 -0.80 -0.01 -0.05 -0.04 3.93 3.02 2dfpA1 PHE 292 H -0.13 -0.02 -0.01 -0.55 8.34 7.63 2dfpA1 PHE 292 HA 0.04 0.22 0.85 -0.75 4.62 4.97 2dfpA1 PHE 292 HB2 0.10 -0.13 -0.12 -0.04 3.15 2.97 2dfpA1 PHE 292 HB3 0.16 0.06 -0.34 -0.04 3.06 2.91 2dfpA1 PHE 292 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.08 2dfpA1 PHE 292 HE2 -0.12 0.03 -0.09 -0.04 7.38 7.16 2dfpA1 PHE 292 HZ -0.10 0.10 -0.08 -0.04 7.32 7.20 2dfpA1 VAL 293 H 0.02 0.26 0.11 -0.55 8.24 8.09 2dfpA1 VAL 293 HA -0.78 0.13 0.71 -0.75 4.13 3.44 2dfpA1 VAL 293 HB -0.41 0.13 -0.08 -0.04 2.12 1.71 2dfpA1 VAL 293 HG13 0.23 0.03 -0.42 -0.04 0.97 0.77 2dfpA1 VAL 293 HG23 -0.08 0.05 -0.33 -0.04 0.95 0.55 2dfpA1 PRO 294 HA -0.01 -0.10 0.51 -0.51 4.44 4.33 2dfpA1 PRO 294 HB2 -0.29 0.09 0.10 -0.04 2.28 2.14 2dfpA1 PRO 294 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2dfpA1 PRO 294 HG2 -0.78 0.07 0.09 -0.04 2.03 1.37 2dfpA1 PRO 294 HG3 -0.71 -0.05 0.07 -0.04 2.03 1.31 2dfpA1 PRO 294 HD2 -1.13 0.40 0.22 -0.04 3.68 3.14 2dfpA1 PRO 294 HD3 -2.25 0.07 0.15 -0.04 3.65 1.58 2dfpA1 VAL 295 H 0.06 0.11 0.23 -0.55 8.24 8.09 2dfpA1 VAL 295 HA -0.06 0.31 0.93 -0.75 4.13 4.56 2dfpA1 VAL 295 HB -0.03 -0.04 -0.28 -0.04 2.12 1.73 2dfpA1 VAL 295 HG13 0.00 0.05 -0.16 -0.04 0.97 0.82 2dfpA1 VAL 295 HG23 0.05 -0.01 0.05 -0.04 0.95 1.00 2dfpA1 ILE 296 H -0.08 0.53 0.21 -0.55 8.25 8.35 2dfpA1 ILE 296 HA 0.05 0.07 0.58 -0.75 4.18 4.13 2dfpA1 ILE 296 HB -0.09 -0.08 0.19 -0.04 1.89 1.87 2dfpA1 ILE 296 HG12 -0.20 0.14 -0.06 -0.04 1.49 1.33 2dfpA1 ILE 296 HG13 -0.20 -0.09 -0.03 -0.04 1.21 0.85 2dfpA1 ILE 296 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.68 2dfpA1 ILE 296 HD13 -0.62 0.03 -0.17 -0.04 0.88 0.08 2dfpA1 ASP 297 H 0.23 0.15 0.18 -0.55 8.40 8.41 2dfpA1 ASP 297 HA -0.21 0.18 0.73 -0.75 4.63 4.57 2dfpA1 ASP 297 HB2 -0.03 0.07 0.08 -0.04 2.71 2.79 2dfpA1 ASP 297 HB3 0.02 0.06 -0.08 -0.04 2.70 2.66 2dfpA1 GLY 298 H 0.11 0.30 -0.00 -0.55 8.43 8.29 2dfpA1 GLY 298 HA2 0.06 0.31 0.37 -0.51 4.01 4.24 2dfpA1 GLY 298 HA3 0.05 0.09 0.67 -0.51 4.01 4.30 2dfpA1 GLU 299 H 0.10 -0.19 -0.38 -0.55 8.60 7.58 2dfpA1 GLU 299 HA 0.04 0.26 0.78 -0.75 4.29 4.61 2dfpA1 GLU 299 HB2 0.10 -0.10 0.02 -0.04 2.09 2.07 2dfpA1 GLU 299 HB3 0.06 0.05 -0.05 -0.04 1.99 2.01 2dfpA1 GLU 299 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 2dfpA1 GLU 299 HG3 0.06 0.11 -0.14 -0.04 2.34 2.33 2dfpA1 PHE 300 H 0.14 0.10 0.05 -0.55 8.34 8.08 2dfpA1 PHE 300 HA -0.19 0.09 0.42 -0.75 4.62 4.18 2dfpA1 PHE 300 HB2 -0.17 0.04 0.10 -0.04 3.15 3.07 2dfpA1 PHE 300 HB3 -0.40 -0.06 0.10 -0.04 3.06 2.65 2dfpA1 PHE 300 HD2 -1.20 0.00 -0.18 -0.04 7.28 5.86 2dfpA1 PHE 300 HE2 -0.30 0.06 -0.17 -0.04 7.38 6.92 2dfpA1 PHE 300 HZ -0.31 0.05 -0.14 -0.04 7.32 6.88 2dfpA1 PHE 301 H 0.21 -0.14 -0.20 -0.55 8.34 7.65 2dfpA1 PHE 301 HA 0.07 0.34 0.80 -0.75 4.62 5.07 2dfpA1 PHE 301 HB2 0.05 -0.27 0.13 -0.04 3.15 3.02 2dfpA1 PHE 301 HB3 0.05 0.16 -0.01 -0.04 3.06 3.23 2dfpA1 PHE 301 HD2 0.08 0.02 0.06 -0.04 7.28 7.40 2dfpA1 PHE 301 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 2dfpA1 PHE 301 HZ -0.17 0.01 -0.04 -0.04 7.32 7.08 2dfpA1 PRO 302 HA 0.05 0.16 0.24 -0.51 4.44 4.38 2dfpA1 PRO 302 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 2dfpA1 PRO 302 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2dfpA1 PRO 302 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2dfpA1 PRO 302 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 2dfpA1 PRO 302 HD2 0.11 0.12 0.12 -0.04 3.68 3.99 2dfpA1 PRO 302 HD3 0.00 0.33 -0.08 -0.04 3.65 3.86 2dfpA1 THR 303 H 0.09 0.18 -0.20 -0.55 8.28 7.81 2dfpA1 THR 303 HA 0.04 0.19 0.63 -0.75 4.39 4.49 2dfpA1 THR 303 HB 0.02 -0.17 0.16 -0.04 4.32 4.28 2dfpA1 THR 303 HG23 0.02 0.02 -0.26 -0.04 1.22 0.97 2dfpA1 SER 304 H 0.01 0.12 0.09 -0.55 8.46 8.13 2dfpA1 SER 304 HA -0.05 0.08 0.38 -0.75 4.49 4.16 2dfpA1 SER 304 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 2dfpA1 SER 304 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 2dfpA1 LEU 305 H -0.11 0.17 0.14 -0.55 8.37 8.02 2dfpA1 LEU 305 HA -0.00 0.17 0.34 -0.75 4.35 4.10 2dfpA1 LEU 305 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.53 2dfpA1 LEU 305 HB3 -0.05 0.04 -0.07 -0.04 1.64 1.53 2dfpA1 LEU 305 HG -0.31 -0.07 0.04 -0.04 1.64 1.27 2dfpA1 LEU 305 HD13 -0.28 -0.00 -0.18 -0.04 0.93 0.42 2dfpA1 LEU 305 HD23 -0.48 0.02 -0.05 -0.04 0.89 0.34 2dfpA1 GLU 306 H -0.00 0.06 -0.21 -0.55 8.60 7.90 2dfpA1 GLU 306 HA 0.11 0.12 0.30 -0.75 4.29 4.07 2dfpA1 GLU 306 HB2 0.04 0.04 0.05 -0.04 2.09 2.17 2dfpA1 GLU 306 HB3 0.03 -0.06 0.01 -0.04 1.99 1.92 2dfpA1 GLU 306 HG2 0.05 0.03 -0.05 -0.04 2.34 2.33 2dfpA1 GLU 306 HG3 0.08 0.01 -0.24 -0.04 2.34 2.15 2dfpA1 SER 307 H 0.03 0.03 -0.25 -0.55 8.46 7.73 2dfpA1 SER 307 HA 0.05 0.10 0.45 -0.75 4.49 4.33 2dfpA1 SER 307 HB2 0.02 0.06 -0.01 -0.04 3.95 3.98 2dfpA1 SER 307 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 2dfpA1 MET 308 H 0.06 0.46 -0.31 -0.55 8.47 8.13 2dfpA1 MET 308 HA 0.05 -0.01 0.36 -0.75 4.52 4.17 2dfpA1 MET 308 HB2 0.13 0.08 0.13 -0.04 2.15 2.45 2dfpA1 MET 308 HB3 0.18 0.27 0.01 -0.04 2.03 2.44 2dfpA1 MET 308 HG2 0.07 -0.05 -0.01 -0.04 2.63 2.60 2dfpA1 MET 308 HG3 0.08 0.02 -0.17 -0.04 2.56 2.44 2dfpA1 MET 308 HE3 0.12 0.03 0.03 -0.04 2.10 2.24 2dfpA1 LEU 309 H 0.14 0.56 -0.10 -0.55 8.37 8.42 2dfpA1 LEU 309 HA 0.39 0.07 0.26 -0.75 4.35 4.31 2dfpA1 LEU 309 HB2 0.13 0.02 0.12 -0.04 1.64 1.87 2dfpA1 LEU 309 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 2dfpA1 LEU 309 HG 0.15 0.10 -0.04 -0.04 1.64 1.81 2dfpA1 LEU 309 HD13 0.16 -0.04 -0.11 -0.04 0.93 0.89 2dfpA1 LEU 309 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 2dfpA1 ASN 310 H 0.11 0.49 -0.22 -0.55 8.53 8.35 2dfpA1 ASN 310 HA 0.16 0.05 0.34 -0.75 4.76 4.55 2dfpA1 ASN 310 HB2 0.07 -0.00 0.15 -0.04 2.88 3.06 2dfpA1 ASN 310 HB3 0.08 -0.05 -0.04 -0.04 2.79 2.75 2dfpA1 ASN 310 HD21 0.10 -0.08 -0.06 -0.04 7.03 6.96 2dfpA1 ASN 310 HD22 0.08 -0.06 -0.15 -0.04 7.74 7.57 2dfpA1 SER 311 H 0.01 0.50 -0.22 -0.55 8.46 8.20 2dfpA1 SER 311 HA -0.03 0.13 0.71 -0.75 4.49 4.54 2dfpA1 SER 311 HB2 -0.11 -0.04 0.11 -0.04 3.95 3.87 2dfpA1 SER 311 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 2dfpA1 GLY 312 H -0.29 0.39 -0.36 -0.55 8.43 7.62 2dfpA1 GLY 312 HA2 -1.76 0.04 0.24 -0.51 4.01 2.03 2dfpA1 GLY 312 HA3 -1.89 0.07 0.53 -0.51 4.01 2.21 2dfpA1 ASN 313 H -0.24 0.28 -0.18 -0.55 8.53 7.84 2dfpA1 ASN 313 HA -0.25 0.13 0.68 -0.75 4.76 4.56 2dfpA1 ASN 313 HB2 -0.10 -0.04 0.04 -0.04 2.88 2.74 2dfpA1 ASN 313 HB3 -0.00 -0.12 0.21 -0.04 2.79 2.84 2dfpA1 ASN 313 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 2dfpA1 ASN 313 HD22 -0.01 -0.10 -0.02 -0.04 7.74 7.58 2dfpA1 PHE 314 H -0.43 0.59 0.04 -0.55 8.34 7.99 2dfpA1 PHE 314 HA 0.04 0.19 0.40 -0.75 4.62 4.49 2dfpA1 PHE 314 HB2 0.20 0.04 -0.14 -0.04 3.15 3.21 2dfpA1 PHE 314 HB3 0.11 0.01 -0.07 -0.04 3.06 3.07 2dfpA1 PHE 314 HD2 0.04 0.16 -0.57 -0.04 7.28 6.88 2dfpA1 PHE 314 HE2 -0.38 0.08 -0.07 -0.04 7.38 6.97 2dfpA1 PHE 314 HZ -0.01 0.07 0.02 -0.04 7.32 7.36 2dfpA1 LYS 315 H 0.30 0.68 0.20 -0.55 8.42 9.04 2dfpA1 LYS 315 HA 0.06 -0.02 0.45 -0.75 4.32 4.06 2dfpA1 LYS 315 HB2 0.04 0.02 0.16 -0.04 1.87 2.04 2dfpA1 LYS 315 HB3 0.21 -0.08 0.15 -0.04 1.79 2.04 2dfpA1 LYS 315 HG2 0.06 -0.02 -0.39 -0.04 1.46 1.06 2dfpA1 LYS 315 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.33 2dfpA1 LYS 315 HD2 -0.58 0.05 0.05 -0.04 1.69 1.17 2dfpA1 LYS 315 HD3 -0.15 -0.15 -0.13 -0.04 1.68 1.21 2dfpA1 LYS 315 HE2 -0.80 -0.09 -0.24 -0.04 2.99 1.82 2dfpA1 LYS 315 HE3 -0.19 -0.01 -0.01 -0.04 2.99 2.75 2dfpA1 LYS 316 H 0.05 0.12 0.23 -0.55 8.42 8.26 2dfpA1 LYS 316 HA 0.19 0.08 0.76 -0.75 4.32 4.60 2dfpA1 LYS 316 HB2 0.00 -0.08 0.24 -0.04 1.87 2.00 2dfpA1 LYS 316 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2dfpA1 LYS 316 HG2 -0.02 0.28 0.08 -0.04 1.46 1.76 2dfpA1 LYS 316 HG3 -0.07 -0.03 -0.14 -0.04 1.46 1.18 2dfpA1 LYS 316 HD2 -0.14 0.07 0.14 -0.04 1.69 1.72 2dfpA1 LYS 316 HD3 -0.10 -0.11 0.10 -0.04 1.68 1.54 2dfpA1 LYS 316 HE2 -0.22 -0.06 0.09 -0.04 2.99 2.76 2dfpA1 LYS 316 HE3 -0.66 -0.02 0.04 -0.04 2.99 2.32 2dfpA1 THR 317 H 0.37 0.18 0.19 -0.55 8.28 8.47 2dfpA1 THR 317 HA 0.10 0.12 0.57 -0.75 4.39 4.43 2dfpA1 THR 317 HB 0.07 0.13 -0.15 -0.04 4.32 4.33 2dfpA1 THR 317 HG23 0.23 0.04 -0.18 -0.04 1.22 1.26 2dfpA1 GLN 318 H 0.12 0.24 0.24 -0.55 8.47 8.53 2dfpA1 GLN 318 HA 0.23 0.27 1.03 -0.75 4.36 5.14 2dfpA1 GLN 318 HB2 0.07 -0.07 0.10 -0.04 2.15 2.20 2dfpA1 GLN 318 HB3 0.44 0.05 0.06 -0.04 2.02 2.53 2dfpA1 GLN 318 HG2 0.09 0.19 0.16 -0.04 2.40 2.79 2dfpA1 GLN 318 HG3 0.12 0.14 -0.10 -0.04 2.39 2.51 2dfpA1 GLN 318 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 2dfpA1 GLN 318 HE22 0.04 0.12 0.01 -0.04 7.69 7.82 2dfpA1 ILE 319 H 0.19 0.68 0.47 -0.55 8.25 9.05 2dfpA1 ILE 319 HA 0.21 0.36 1.04 -0.75 4.18 5.03 2dfpA1 ILE 319 HB -0.11 -0.05 0.00 -0.04 1.89 1.69 2dfpA1 ILE 319 HG12 -0.02 0.08 0.03 -0.04 1.49 1.54 2dfpA1 ILE 319 HG13 -0.07 -0.14 0.05 -0.04 1.21 1.01 2dfpA1 ILE 319 HG23 -0.26 -0.00 -0.23 -0.04 0.93 0.39 2dfpA1 ILE 319 HD13 -0.37 -0.02 -0.10 -0.04 0.88 0.36 2dfpA1 LEU 320 H -0.35 0.66 0.42 -0.55 8.37 8.56 2dfpA1 LEU 320 HA -0.37 0.21 0.92 -0.75 4.35 4.36 2dfpA1 LEU 320 HB2 -2.11 0.06 -0.09 -0.04 1.64 -0.54 2dfpA1 LEU 320 HB3 -1.21 -0.02 0.11 -0.04 1.64 0.48 2dfpA1 LEU 320 HG -0.54 0.05 0.02 -0.04 1.64 1.13 2dfpA1 LEU 320 HD13 -1.00 0.00 -0.13 -0.04 0.93 -0.24 2dfpA1 LEU 320 HD23 -0.95 -0.03 -0.27 -0.04 0.89 -0.39 2dfpA1 LEU 321 H -0.03 0.71 0.43 -0.55 8.37 8.93 2dfpA1 LEU 321 HA 0.03 0.18 0.82 -0.75 4.35 4.62 2dfpA1 LEU 321 HB2 -0.05 0.04 0.29 -0.04 1.64 1.87 2dfpA1 LEU 321 HB3 -0.06 0.01 -0.13 -0.04 1.64 1.42 2dfpA1 LEU 321 HG -0.10 -0.06 -0.18 -0.04 1.64 1.26 2dfpA1 LEU 321 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2dfpA1 LEU 321 HD23 -0.11 0.06 -0.08 -0.04 0.89 0.71 2dfpA1 GLY 322 H -0.17 0.45 0.46 -0.55 8.43 8.62 2dfpA1 GLY 322 HA2 -0.44 0.11 0.55 -0.51 4.01 3.72 2dfpA1 GLY 322 HA3 -2.13 0.05 0.54 -0.51 4.01 1.97 2dfpA1 VAL 323 H -0.23 0.47 0.35 -0.55 8.24 8.28 2dfpA1 VAL 323 HA 0.06 0.07 0.93 -0.75 4.13 4.42 2dfpA1 VAL 323 HB 0.07 0.01 0.16 -0.04 2.12 2.31 2dfpA1 VAL 323 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2dfpA1 VAL 323 HG23 0.10 0.02 -0.06 -0.04 0.95 0.96 2dfpA1 ASN 324 H 0.09 0.11 0.19 -0.55 8.53 8.37 2dfpA1 ASN 324 HA 0.07 0.32 0.93 -0.75 4.76 5.33 2dfpA1 ASN 324 HB2 0.11 -0.08 -0.09 -0.04 2.88 2.78 2dfpA1 ASN 324 HB3 0.14 0.13 -0.10 -0.04 2.79 2.92 2dfpA1 ASN 324 HD21 0.00 -0.22 -0.08 -0.04 7.03 6.69 2dfpA1 ASN 324 HD22 0.12 0.25 -0.12 -0.04 7.74 7.94 2dfpA1 LYS 325 H -0.20 0.41 0.25 -0.55 8.42 8.32 2dfpA1 LYS 325 HA -0.29 0.06 0.32 -0.75 4.32 3.66 2dfpA1 LYS 325 HB2 -0.25 0.03 0.12 -0.04 1.87 1.73 2dfpA1 LYS 325 HB3 -0.05 -0.07 0.19 -0.04 1.79 1.81 2dfpA1 LYS 325 HG2 0.13 0.01 -0.21 -0.04 1.46 1.35 2dfpA1 LYS 325 HG3 0.38 0.01 0.03 -0.04 1.46 1.84 2dfpA1 LYS 325 HD2 0.14 0.03 0.03 -0.04 1.69 1.85 2dfpA1 LYS 325 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 2dfpA1 LYS 325 HE2 0.17 0.01 -0.01 -0.04 2.99 3.12 2dfpA1 LYS 325 HE3 0.10 0.01 -0.01 -0.04 2.99 3.04 2dfpA1 ASP 326 H 0.00 0.49 -0.10 -0.55 8.40 8.24 2dfpA1 ASP 326 HA 0.05 0.19 0.90 -0.75 4.63 5.02 2dfpA1 ASP 326 HB2 -0.05 0.08 -0.08 -0.04 2.71 2.62 2dfpA1 ASP 326 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 2dfpA1 GLU 327 H 0.06 0.37 -0.22 -0.55 8.60 8.26 2dfpA1 GLU 327 HA 0.07 -0.05 0.46 -0.75 4.29 4.03 2dfpA1 GLU 327 HB2 0.10 -0.01 0.18 -0.04 2.09 2.31 2dfpA1 GLU 327 HB3 0.15 0.06 0.11 -0.04 1.99 2.27 2dfpA1 GLU 327 HG2 0.09 0.39 0.11 -0.04 2.34 2.89 2dfpA1 GLU 327 HG3 0.13 0.01 0.10 -0.04 2.34 2.54 2dfpA1 GLY 328 H 0.01 0.15 -0.19 -0.55 8.43 7.86 2dfpA1 GLY 328 HA2 -0.02 0.11 0.30 -0.51 4.01 3.89 2dfpA1 GLY 328 HA3 0.01 0.17 0.35 -0.51 4.01 4.03 2dfpA1 SER 329 H -0.16 0.34 -0.20 -0.55 8.46 7.90 2dfpA1 SER 329 HA -0.03 0.07 0.19 -0.75 4.49 3.96 2dfpA1 SER 329 HB2 -0.47 -0.02 0.05 -0.04 3.95 3.47 2dfpA1 SER 329 HB3 -0.09 0.06 0.12 -0.04 3.93 3.97 2dfpA1 PHE 330 H -0.40 0.16 -0.11 -0.55 8.34 7.43 2dfpA1 PHE 330 HA -0.30 0.06 0.33 -0.75 4.62 3.95 2dfpA1 PHE 330 HB2 -0.67 -0.01 0.12 -0.04 3.15 2.55 2dfpA1 PHE 330 HB3 -0.40 0.07 -0.15 -0.04 3.06 2.53 2dfpA1 PHE 330 HD2 -0.18 0.01 0.05 -0.04 7.28 7.12 2dfpA1 PHE 330 HE2 -0.41 0.02 -0.04 -0.04 7.38 6.91 2dfpA1 PHE 330 HZ -0.23 0.07 -0.04 -0.04 7.32 7.07 2dfpA1 PHE 331 H -0.72 0.19 -0.21 -0.55 8.34 7.05 2dfpA1 PHE 331 HA 0.04 0.09 0.39 -0.75 4.62 4.37 2dfpA1 PHE 331 HB2 -0.16 0.08 0.01 -0.04 3.15 3.04 2dfpA1 PHE 331 HB3 -0.33 0.05 -0.03 -0.04 3.06 2.71 2dfpA1 PHE 331 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 2dfpA1 PHE 331 HE2 -0.27 -0.04 -0.07 -0.04 7.38 6.95 2dfpA1 PHE 331 HZ -1.29 -0.04 0.02 -0.04 7.32 5.97 2dfpA1 LEU 332 H -0.09 0.33 -0.25 -0.55 8.37 7.82 2dfpA1 LEU 332 HA -0.27 0.08 0.39 -0.75 4.35 3.80 2dfpA1 LEU 332 HB2 -0.35 0.07 0.06 -0.04 1.64 1.38 2dfpA1 LEU 332 HB3 -1.83 0.00 -0.09 -0.04 1.64 -0.32 2dfpA1 LEU 332 HG -0.19 0.01 -0.08 -0.04 1.64 1.33 2dfpA1 LEU 332 HD13 -0.15 -0.00 -0.33 -0.04 0.93 0.40 2dfpA1 LEU 332 HD23 -0.36 0.01 -0.10 -0.04 0.89 0.40 2dfpA1 LEU 333 H 0.11 0.49 -0.11 -0.55 8.37 8.30 2dfpA1 LEU 333 HA 0.37 -0.04 0.15 -0.75 4.35 4.08 2dfpA1 LEU 333 HB2 0.29 -0.02 -0.00 -0.04 1.64 1.86 2dfpA1 LEU 333 HB3 0.28 0.11 0.12 -0.04 1.64 2.11 2dfpA1 LEU 333 HG 0.11 0.06 -0.33 -0.04 1.64 1.43 2dfpA1 LEU 333 HD13 0.44 0.01 -0.28 -0.04 0.93 1.06 2dfpA1 LEU 333 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.92 2dfpA1 TYR 334 H 0.40 0.42 -0.25 -0.55 8.29 8.32 2dfpA1 TYR 334 HA 0.14 0.05 0.55 -0.75 4.56 4.55 2dfpA1 TYR 334 HB2 0.12 0.09 0.10 -0.04 3.06 3.33 2dfpA1 TYR 334 HB3 0.04 -0.01 0.05 -0.04 2.98 3.02 2dfpA1 TYR 334 HD2 0.17 0.16 0.06 -0.04 7.15 7.49 2dfpA1 TYR 334 HE2 0.33 -0.10 -0.03 -0.04 6.85 7.02 2dfpA1 GLY 335 H 0.08 0.29 -0.22 -0.55 8.43 8.04 2dfpA1 GLY 335 HA2 0.02 0.20 1.16 -0.51 4.01 4.87 2dfpA1 GLY 335 HA3 -0.02 0.10 0.35 -0.51 4.01 3.94 2dfpA1 ALA 336 H 0.04 0.64 0.15 -0.55 8.40 8.68 2dfpA1 ALA 336 HA 0.04 0.21 0.98 -0.75 4.34 4.81 2dfpA1 ALA 336 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.34 2dfpA1 PRO 337 HA 0.07 0.05 0.47 -0.51 4.44 4.51 2dfpA1 PRO 337 HB2 0.01 -0.05 0.01 -0.04 2.28 2.21 2dfpA1 PRO 337 HB3 0.02 0.07 0.07 -0.04 2.02 2.15 2dfpA1 PRO 337 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 2dfpA1 PRO 337 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 2dfpA1 PRO 337 HD2 0.09 0.10 0.13 -0.04 3.68 3.96 2dfpA1 PRO 337 HD3 0.04 0.22 0.16 -0.04 3.65 4.02 2dfpA1 GLY 338 H -0.00 0.16 0.15 -0.55 8.43 8.20 2dfpA1 GLY 338 HA2 -0.14 -0.06 0.31 -0.51 4.01 3.61 2dfpA1 GLY 338 HA3 -0.25 0.10 0.63 -0.51 4.01 3.99 2dfpA1 PHE 339 H 0.16 0.38 -0.15 -0.55 8.34 8.17 2dfpA1 PHE 339 HA -0.32 0.07 0.82 -0.75 4.62 4.44 2dfpA1 PHE 339 HB2 0.03 0.32 -0.06 -0.04 3.15 3.40 2dfpA1 PHE 339 HB3 0.04 -0.09 -0.20 -0.04 3.06 2.77 2dfpA1 PHE 339 HD2 -0.57 0.09 -0.30 -0.04 7.28 6.47 2dfpA1 PHE 339 HE2 -0.13 0.01 -0.11 -0.04 7.38 7.12 2dfpA1 PHE 339 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.13 2dfpA1 SER 340 H 0.01 0.24 0.13 -0.55 8.46 8.29 2dfpA1 SER 340 HA 0.21 0.28 0.84 -0.75 4.49 5.06 2dfpA1 SER 340 HB2 0.04 -0.14 -0.02 -0.04 3.95 3.78 2dfpA1 SER 340 HB3 0.09 -0.05 0.05 -0.04 3.93 3.98 2dfpA1 LYS 341 H 0.22 0.20 0.14 -0.55 8.42 8.43 2dfpA1 LYS 341 HA 0.27 0.12 0.42 -0.75 4.32 4.38 2dfpA1 LYS 341 HB2 -0.20 0.04 0.12 -0.04 1.87 1.78 2dfpA1 LYS 341 HB3 -0.18 0.01 0.10 -0.04 1.79 1.67 2dfpA1 LYS 341 HG2 -0.38 0.03 0.01 -0.04 1.46 1.08 2dfpA1 LYS 341 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.45 2dfpA1 LYS 341 HD2 -1.74 -0.04 -0.02 -0.04 1.69 -0.15 2dfpA1 LYS 341 HD3 -2.07 0.01 -0.02 -0.04 1.68 -0.44 2dfpA1 LYS 341 HE2 -1.65 -0.03 -0.02 -0.04 2.99 1.25 2dfpA1 LYS 341 HE3 -0.75 0.02 -0.01 -0.04 2.99 2.20 2dfpA1 ASP 342 H 0.08 0.00 -0.15 -0.55 8.40 7.78 2dfpA1 ASP 342 HA 0.04 0.31 0.93 -0.75 4.63 5.16 2dfpA1 ASP 342 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 2dfpA1 ASP 342 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 2dfpA1 SER 343 H 0.11 0.13 -0.20 -0.55 8.46 7.96 2dfpA1 SER 343 HA 0.02 0.25 0.95 -0.75 4.49 4.95 2dfpA1 SER 343 HB2 -0.06 -0.03 0.17 -0.04 3.95 3.99 2dfpA1 SER 343 HB3 -0.02 0.05 0.00 -0.04 3.93 3.92 2dfpA1 GLU 344 H -0.05 0.15 0.14 -0.55 8.60 8.29 2dfpA1 GLU 344 HA 0.08 0.11 0.44 -0.75 4.29 4.16 2dfpA1 GLU 344 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.00 2dfpA1 GLU 344 HB3 -0.05 0.01 0.02 -0.04 1.99 1.93 2dfpA1 GLU 344 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2dfpA1 GLU 344 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2dfpA1 SER 345 H -0.27 -0.07 -0.40 -0.55 8.46 7.18 2dfpA1 SER 345 HA -0.44 0.13 0.32 -0.75 4.49 3.75 2dfpA1 SER 345 HB2 -1.65 0.09 -0.16 -0.04 3.95 2.19 2dfpA1 SER 345 HB3 -1.05 0.10 0.13 -0.04 3.93 3.07 2dfpA1 LYS 346 H -0.24 -0.05 -0.12 -0.55 8.42 7.45 2dfpA1 LYS 346 HA -0.19 0.14 0.34 -0.75 4.32 3.86 2dfpA1 LYS 346 HB2 -0.14 -0.02 0.07 -0.04 1.87 1.74 2dfpA1 LYS 346 HB3 -0.12 -0.05 -0.08 -0.04 1.79 1.49 2dfpA1 LYS 346 HG2 -0.09 -0.08 -0.14 -0.04 1.46 1.11 2dfpA1 LYS 346 HG3 -0.11 0.02 -0.12 -0.04 1.46 1.21 2dfpA1 LYS 346 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 2dfpA1 LYS 346 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 2dfpA1 LYS 346 HE2 -0.04 0.04 0.00 -0.04 2.99 2.95 2dfpA1 LYS 346 HE3 -0.04 -0.06 0.00 -0.04 2.99 2.85 2dfpA1 ILE 347 H -0.17 0.55 0.31 -0.55 8.25 8.39 2dfpA1 ILE 347 HA -0.24 0.17 1.01 -0.75 4.18 4.36 2dfpA1 ILE 347 HB -0.08 -0.11 -0.10 -0.04 1.89 1.57 2dfpA1 ILE 347 HG12 -0.52 0.22 -0.20 -0.04 1.49 0.95 2dfpA1 ILE 347 HG13 -0.51 0.01 -0.16 -0.04 1.21 0.51 2dfpA1 ILE 347 HG23 -0.01 0.03 -0.34 -0.04 0.93 0.57 2dfpA1 ILE 347 HD13 -1.01 0.04 -0.31 -0.04 0.88 -0.44 2dfpA1 SER 348 H -0.11 0.20 0.15 -0.55 8.46 8.15 2dfpA1 SER 348 HA -0.06 0.10 0.44 -0.75 4.49 4.22 2dfpA1 SER 348 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.03 2dfpA1 SER 348 HB3 -0.06 0.14 0.15 -0.04 3.93 4.12 2dfpA1 ARG 349 H -0.05 0.20 0.19 -0.55 8.46 8.25 2dfpA1 ARG 349 HA -0.04 0.16 0.42 -0.75 4.34 4.12 2dfpA1 ARG 349 HB2 -0.08 0.03 0.18 -0.04 1.90 2.00 2dfpA1 ARG 349 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 2dfpA1 ARG 349 HG2 -0.05 -0.00 -0.00 -0.04 1.67 1.57 2dfpA1 ARG 349 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2dfpA1 ARG 349 HD2 -0.28 -0.07 0.12 -0.04 3.22 2.95 2dfpA1 ARG 349 HD3 -0.26 0.38 0.17 -0.04 3.22 3.47 2dfpA1 GLU 350 H 0.01 -0.02 -0.44 -0.55 8.60 7.60 2dfpA1 GLU 350 HA 0.06 0.17 0.52 -0.75 4.29 4.29 2dfpA1 GLU 350 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 2dfpA1 GLU 350 HB3 0.02 0.08 -0.07 -0.04 1.99 1.98 2dfpA1 GLU 350 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 2dfpA1 GLU 350 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 2dfpA1 ASP 351 H 0.01 -0.00 -0.08 -0.55 8.40 7.78 2dfpA1 ASP 351 HA 0.01 0.08 0.40 -0.75 4.63 4.37 2dfpA1 ASP 351 HB2 -0.05 -0.16 0.14 -0.04 2.71 2.59 2dfpA1 ASP 351 HB3 -0.07 0.18 -0.03 -0.04 2.70 2.75 2dfpA1 PHE 352 H 0.16 0.33 -0.64 -0.55 8.34 7.64 2dfpA1 PHE 352 HA 0.02 0.09 0.33 -0.75 4.62 4.31 2dfpA1 PHE 352 HB2 -0.04 0.01 -0.07 -0.04 3.15 3.01 2dfpA1 PHE 352 HB3 -0.02 0.16 0.06 -0.04 3.06 3.23 2dfpA1 PHE 352 HD2 0.01 0.05 -0.12 -0.04 7.28 7.18 2dfpA1 PHE 352 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 2dfpA1 PHE 352 HZ 0.06 0.05 -0.13 -0.04 7.32 7.27 2dfpA1 MET 353 H 0.18 0.34 -0.17 -0.55 8.47 8.26 2dfpA1 MET 353 HA 0.01 0.04 0.45 -0.75 4.52 4.27 2dfpA1 MET 353 HB2 0.12 0.10 0.22 -0.04 2.15 2.56 2dfpA1 MET 353 HB3 0.06 0.02 0.01 -0.04 2.03 2.07 2dfpA1 MET 353 HG2 0.09 -0.02 0.01 -0.04 2.63 2.68 2dfpA1 MET 353 HG3 0.08 -0.02 0.05 -0.04 2.56 2.63 2dfpA1 MET 353 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.17 2dfpA1 SER 354 H 0.02 0.41 -0.17 -0.55 8.46 8.17 2dfpA1 SER 354 HA -0.00 0.06 0.41 -0.75 4.49 4.20 2dfpA1 SER 354 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2dfpA1 SER 354 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2dfpA1 GLY 355 H -0.05 0.24 -0.66 -0.55 8.43 7.41 2dfpA1 GLY 355 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 2dfpA1 GLY 355 HA3 -0.06 0.08 0.28 -0.51 4.01 3.80 2dfpA1 VAL 356 H -0.24 0.40 -0.13 -0.55 8.24 7.72 2dfpA1 VAL 356 HA -0.12 0.03 0.33 -0.75 4.13 3.63 2dfpA1 VAL 356 HB -0.09 -0.04 0.02 -0.04 2.12 1.97 2dfpA1 VAL 356 HG13 -0.49 0.02 0.04 -0.04 0.97 0.50 2dfpA1 VAL 356 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 2dfpA1 LYS 357 H -0.05 0.40 -0.23 -0.55 8.42 7.99 2dfpA1 LYS 357 HA -0.01 0.04 0.27 -0.75 4.32 3.87 2dfpA1 LYS 357 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 2dfpA1 LYS 357 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 2dfpA1 LYS 357 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 2dfpA1 LYS 357 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 2dfpA1 LYS 357 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2dfpA1 LYS 357 HD3 -0.00 0.08 -0.06 -0.04 1.68 1.65 2dfpA1 LYS 357 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2dfpA1 LYS 357 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2dfpA1 LEU 358 H -0.03 0.48 -0.27 -0.55 8.37 8.00 2dfpA1 LEU 358 HA -0.02 0.07 0.30 -0.75 4.35 3.94 2dfpA1 LEU 358 HB2 -0.04 0.15 0.17 -0.04 1.64 1.88 2dfpA1 LEU 358 HB3 -0.07 -0.05 -0.14 -0.04 1.64 1.34 2dfpA1 LEU 358 HG -0.05 0.11 -0.14 -0.04 1.64 1.52 2dfpA1 LEU 358 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.64 2dfpA1 LEU 358 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2dfpA1 SER 359 H -0.05 0.37 -0.39 -0.55 8.46 7.85 2dfpA1 SER 359 HA -0.07 -0.03 0.58 -0.75 4.49 4.22 2dfpA1 SER 359 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2dfpA1 SER 359 HB3 0.01 -0.12 -0.03 -0.04 3.93 3.76 2dfpA1 VAL 360 H -0.01 0.51 -0.25 -0.55 8.24 7.94 2dfpA1 VAL 360 HA -0.01 0.12 0.80 -0.75 4.13 4.28 2dfpA1 VAL 360 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 2dfpA1 VAL 360 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.91 2dfpA1 VAL 360 HG23 0.17 0.04 -0.20 -0.04 0.95 0.92 2dfpA1 PRO 361 HA -0.11 0.14 0.46 -0.51 4.44 4.43 2dfpA1 PRO 361 HB2 -0.44 -0.05 0.00 -0.04 2.28 1.75 2dfpA1 PRO 361 HB3 -0.01 0.29 0.20 -0.04 2.02 2.46 2dfpA1 PRO 361 HG2 -0.72 -0.06 -0.00 -0.04 2.03 1.20 2dfpA1 PRO 361 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 2dfpA1 PRO 361 HD2 -0.03 0.08 -0.08 -0.04 3.68 3.61 2dfpA1 PRO 361 HD3 -0.03 0.23 -0.45 -0.04 3.65 3.36 2dfpA1 HIS 362 H -0.26 0.07 -0.35 -0.55 8.41 7.33 2dfpA1 HIS 362 HA -0.17 0.18 0.62 -0.75 4.63 4.52 2dfpA1 HIS 362 HB2 -0.08 -0.01 0.01 -0.04 3.26 3.13 2dfpA1 HIS 362 HB3 -0.12 -0.02 0.12 -0.04 3.20 3.14 2dfpA1 HIS 362 HD2 -0.08 0.01 -0.01 -0.04 6.97 6.84 2dfpA1 HIS 362 HE1 -1.36 0.01 -0.09 -0.04 7.75 6.26 2dfpA1 ALA 363 H -0.03 0.49 -0.35 -0.55 8.40 7.95 2dfpA1 ALA 363 HA -0.01 0.07 0.75 -0.75 4.34 4.40 2dfpA1 ALA 363 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 2dfpA1 ASN 364 H -0.02 0.04 0.18 -0.55 8.53 8.19 2dfpA1 ASN 364 HA -0.01 0.24 0.67 -0.75 4.76 4.91 2dfpA1 ASN 364 HB2 -0.01 -0.08 0.21 -0.04 2.88 2.96 2dfpA1 ASN 364 HB3 -0.02 0.19 0.13 -0.04 2.79 3.06 2dfpA1 ASN 364 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 2dfpA1 ASN 364 HD22 -0.02 0.31 0.08 -0.04 7.74 8.07 2dfpA1 ASP 365 H 0.00 0.21 0.16 -0.55 8.40 8.23 2dfpA1 ASP 365 HA 0.02 0.14 0.40 -0.75 4.63 4.43 2dfpA1 ASP 365 HB2 0.01 0.02 0.19 -0.04 2.71 2.89 2dfpA1 ASP 365 HB3 0.02 0.02 -0.07 -0.04 2.70 2.63 2dfpA1 LEU 366 H 0.01 0.15 -0.08 -0.55 8.37 7.90 2dfpA1 LEU 366 HA 0.03 0.08 0.45 -0.75 4.35 4.16 2dfpA1 LEU 366 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 2dfpA1 LEU 366 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 2dfpA1 LEU 366 HG 0.02 -0.01 -0.25 -0.04 1.64 1.37 2dfpA1 LEU 366 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 2dfpA1 LEU 366 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2dfpA1 GLY 367 H -0.01 0.10 -0.29 -0.55 8.43 7.69 2dfpA1 GLY 367 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 2dfpA1 GLY 367 HA3 -0.03 0.08 0.25 -0.51 4.01 3.80 2dfpA1 LEU 368 H 0.02 0.47 -0.28 -0.55 8.37 8.03 2dfpA1 LEU 368 HA 0.05 0.06 0.40 -0.75 4.35 4.09 2dfpA1 LEU 368 HB2 0.03 0.09 0.13 -0.04 1.64 1.84 2dfpA1 LEU 368 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.58 2dfpA1 LEU 368 HG 0.02 -0.07 -0.08 -0.04 1.64 1.47 2dfpA1 LEU 368 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2dfpA1 LEU 368 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2dfpA1 ASP 369 H 0.06 0.58 -0.12 -0.55 8.40 8.37 2dfpA1 ASP 369 HA 0.11 -0.00 0.36 -0.75 4.63 4.34 2dfpA1 ASP 369 HB2 0.07 0.13 0.19 -0.04 2.71 3.06 2dfpA1 ASP 369 HB3 0.08 -0.06 -0.01 -0.04 2.70 2.68 2dfpA1 ALA 370 H 0.11 0.60 -0.14 -0.55 8.40 8.42 2dfpA1 ALA 370 HA 0.17 -0.03 0.32 -0.75 4.34 4.06 2dfpA1 ALA 370 HB3 0.31 0.02 0.09 -0.04 1.41 1.78 2dfpA1 VAL 371 H 0.15 0.54 -0.27 -0.55 8.24 8.10 2dfpA1 VAL 371 HA -0.02 -0.01 0.35 -0.75 4.13 3.69 2dfpA1 VAL 371 HB 0.10 0.12 0.14 -0.04 2.12 2.44 2dfpA1 VAL 371 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 2dfpA1 VAL 371 HG23 -0.01 0.03 0.01 -0.04 0.95 0.93 2dfpA1 THR 372 H 0.14 0.58 -0.08 -0.55 8.28 8.37 2dfpA1 THR 372 HA 0.31 -0.01 0.36 -0.75 4.39 4.29 2dfpA1 THR 372 HB 0.19 0.10 0.16 -0.04 4.32 4.73 2dfpA1 THR 372 HG23 0.35 -0.03 -0.11 -0.04 1.22 1.39 2dfpA1 LEU 373 H 0.14 0.67 -0.16 -0.55 8.37 8.47 2dfpA1 LEU 373 HA 0.30 -0.02 0.42 -0.75 4.35 4.30 2dfpA1 LEU 373 HB2 0.15 -0.05 0.07 -0.04 1.64 1.76 2dfpA1 LEU 373 HB3 0.08 0.14 0.11 -0.04 1.64 1.93 2dfpA1 LEU 373 HG 0.04 0.03 -0.30 -0.04 1.64 1.36 2dfpA1 LEU 373 HD13 0.16 -0.02 0.04 -0.04 0.93 1.06 2dfpA1 LEU 373 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2dfpA1 GLN 374 H -0.08 0.46 -0.19 -0.55 8.47 8.12 2dfpA1 GLN 374 HA -0.24 -0.01 0.46 -0.75 4.36 3.81 2dfpA1 GLN 374 HB2 -0.76 0.06 0.15 -0.04 2.15 1.55 2dfpA1 GLN 374 HB3 -0.57 0.13 0.13 -0.04 2.02 1.67 2dfpA1 GLN 374 HG2 -1.23 -0.05 -0.00 -0.04 2.40 1.08 2dfpA1 GLN 374 HG3 -0.76 -0.03 -0.05 -0.04 2.39 1.51 2dfpA1 GLN 374 HE21 -0.15 -0.01 -0.02 -0.04 6.97 6.75 2dfpA1 GLN 374 HE22 -0.27 -0.06 -0.08 -0.04 7.69 7.24 2dfpA1 TYR 375 H 0.16 0.42 -0.28 -0.55 8.29 8.03 2dfpA1 TYR 375 HA 0.01 0.12 0.83 -0.75 4.56 4.77 2dfpA1 TYR 375 HB2 0.18 0.10 0.03 -0.04 3.06 3.33 2dfpA1 TYR 375 HB3 0.18 -0.11 0.14 -0.04 2.98 3.15 2dfpA1 TYR 375 HD2 0.03 0.12 0.04 -0.04 7.15 7.30 2dfpA1 TYR 375 HE2 0.10 -0.04 -0.07 -0.04 6.85 6.80 2dfpA1 THR 376 H 0.02 0.35 -0.25 -0.55 8.28 7.85 2dfpA1 THR 376 HA -0.22 0.16 1.00 -0.75 4.39 4.58 2dfpA1 THR 376 HB -0.22 0.01 0.08 -0.04 4.32 4.15 2dfpA1 THR 376 HG23 -1.18 -0.06 -0.36 -0.04 1.22 -0.42 2dfpA1 ASP 377 H -0.28 0.20 0.06 -0.55 8.40 7.82 2dfpA1 ASP 377 HA -0.10 0.16 0.64 -0.75 4.63 4.57 2dfpA1 ASP 377 HB2 -0.09 0.10 0.06 -0.04 2.71 2.74 2dfpA1 ASP 377 HB3 -0.17 0.03 0.13 -0.04 2.70 2.65 2dfpA1 TRP 378 H 0.04 0.33 0.08 -0.55 7.97 7.87 2dfpA1 TRP 378 HA -0.04 0.08 0.38 -0.75 4.62 4.29 2dfpA1 TRP 378 HB2 -0.03 0.05 0.11 -0.04 3.23 3.32 2dfpA1 TRP 378 HB3 -0.02 0.01 0.02 -0.04 3.23 3.20 2dfpA1 TRP 378 HD1 -0.03 0.12 0.04 -0.04 7.22 7.31 2dfpA1 TRP 378 HE1 -0.01 0.05 -0.03 -0.04 10.20 10.17 2dfpA1 TRP 378 HE3 -0.03 -0.02 0.10 -0.04 7.59 7.61 2dfpA1 TRP 378 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.37 2dfpA1 TRP 378 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.03 2dfpA1 TRP 378 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 2dfpA1 MET 379 H 0.03 0.07 -0.35 -0.55 8.47 7.67 2dfpA1 MET 379 HA 0.08 0.13 0.50 -0.75 4.52 4.48 2dfpA1 MET 379 HB2 0.00 -0.03 0.00 -0.04 2.15 2.09 2dfpA1 MET 379 HB3 0.01 0.03 0.03 -0.04 2.03 2.06 2dfpA1 MET 379 HG2 0.07 -0.05 -0.02 -0.04 2.63 2.59 2dfpA1 MET 379 HG3 0.03 0.03 0.01 -0.04 2.56 2.58 2dfpA1 MET 379 HE3 0.02 0.00 0.05 -0.04 2.10 2.14 2dfpA1 ASP 380 H -0.12 0.39 -0.43 -0.55 8.40 7.69 2dfpA1 ASP 380 HA -0.07 0.10 0.64 -0.75 4.63 4.55 2dfpA1 ASP 380 HB2 -0.05 0.07 -0.38 -0.04 2.71 2.32 2dfpA1 ASP 380 HB3 -0.09 0.00 0.08 -0.04 2.70 2.66 2dfpA1 ASP 381 H -0.22 0.25 -0.07 -0.55 8.40 7.82 2dfpA1 ASP 381 HA -0.51 0.14 0.40 -0.75 4.63 3.91 2dfpA1 ASP 381 HB2 -0.87 0.01 0.07 -0.04 2.71 1.87 2dfpA1 ASP 381 HB3 -1.32 0.05 0.04 -0.04 2.70 1.42 2dfpA1 ASN 382 H -0.15 0.07 -0.39 -0.55 8.53 7.51 2dfpA1 ASN 382 HA -0.16 0.26 0.95 -0.75 4.76 5.05 2dfpA1 ASN 382 HB2 -0.08 0.01 -0.01 -0.04 2.88 2.75 2dfpA1 ASN 382 HB3 -0.07 0.01 0.01 -0.04 2.79 2.70 2dfpA1 ASN 382 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 2dfpA1 ASN 382 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 2dfpA1 ASN 383 H -0.16 0.39 -0.21 -0.55 8.53 8.00 2dfpA1 ASN 383 HA -0.08 0.07 0.64 -0.75 4.76 4.64 2dfpA1 ASN 383 HB2 -0.08 0.07 0.14 -0.04 2.88 2.96 2dfpA1 ASN 383 HB3 -0.11 0.14 0.24 -0.04 2.79 3.02 2dfpA1 ASN 383 HD21 -0.03 0.03 0.03 -0.04 7.03 7.02 2dfpA1 ASN 383 HD22 -0.05 0.10 0.06 -0.04 7.74 7.81 2dfpA1 GLY 384 H -0.08 0.22 0.21 -0.55 8.43 8.24 2dfpA1 GLY 384 HA2 -0.10 0.36 0.36 -0.51 4.01 4.12 2dfpA1 GLY 384 HA3 -0.09 0.05 0.29 -0.51 4.01 3.74 2dfpA1 ILE 385 H -0.06 0.09 -0.13 -0.55 8.25 7.60 2dfpA1 ILE 385 HA -0.04 0.22 0.65 -0.75 4.18 4.25 2dfpA1 ILE 385 HB -0.02 -0.04 0.08 -0.04 1.89 1.87 2dfpA1 ILE 385 HG12 -0.03 0.08 -0.00 -0.04 1.49 1.50 2dfpA1 ILE 385 HG13 -0.04 -0.07 0.02 -0.04 1.21 1.08 2dfpA1 ILE 385 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 2dfpA1 ILE 385 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 2dfpA1 LYS 386 H -0.05 0.04 -0.15 -0.55 8.42 7.70 2dfpA1 LYS 386 HA 0.00 0.08 0.51 -0.75 4.32 4.15 2dfpA1 LYS 386 HB2 -0.10 0.05 0.18 -0.04 1.87 1.96 2dfpA1 LYS 386 HB3 -0.10 0.06 0.07 -0.04 1.79 1.78 2dfpA1 LYS 386 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 2dfpA1 LYS 386 HG3 -0.04 -0.10 0.05 -0.04 1.46 1.33 2dfpA1 LYS 386 HD2 -0.08 0.01 0.10 -0.04 1.69 1.68 2dfpA1 LYS 386 HD3 -0.09 0.02 0.07 -0.04 1.68 1.65 2dfpA1 LYS 386 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2dfpA1 LYS 386 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2dfpA1 ASN 387 H -0.09 0.39 -0.21 -0.55 8.53 8.07 2dfpA1 ASN 387 HA -0.13 0.11 0.46 -0.75 4.76 4.44 2dfpA1 ASN 387 HB2 -0.07 0.04 0.09 -0.04 2.88 2.91 2dfpA1 ASN 387 HB3 0.06 -0.04 -0.08 -0.04 2.79 2.69 2dfpA1 ASN 387 HD21 -0.21 -0.04 -0.16 -0.04 7.03 6.57 2dfpA1 ASN 387 HD22 -0.13 0.38 -0.17 -0.04 7.74 7.77 2dfpA1 ARG 388 H -0.01 0.25 -0.23 -0.55 8.46 7.91 2dfpA1 ARG 388 HA 0.12 0.07 0.43 -0.75 4.34 4.20 2dfpA1 ARG 388 HB2 -0.15 0.07 0.37 -0.04 1.90 2.15 2dfpA1 ARG 388 HB3 0.00 -0.03 0.30 -0.04 1.80 2.03 2dfpA1 ARG 388 HG2 0.17 -0.14 0.02 -0.04 1.67 1.68 2dfpA1 ARG 388 HG3 -0.39 0.51 0.18 -0.04 1.67 1.92 2dfpA1 ARG 388 HD2 0.15 -0.06 -0.08 -0.04 3.22 3.20 2dfpA1 ARG 388 HD3 0.36 -0.01 -0.07 -0.04 3.22 3.46 2dfpA1 ASP 389 H 0.09 0.70 -0.01 -0.55 8.40 8.63 2dfpA1 ASP 389 HA 0.18 0.04 0.40 -0.75 4.63 4.49 2dfpA1 ASP 389 HB2 0.10 0.04 0.10 -0.04 2.71 2.91 2dfpA1 ASP 389 HB3 0.12 -0.05 0.06 -0.04 2.70 2.79 2dfpA1 GLY 390 H 0.16 0.45 -0.40 -0.55 8.43 8.10 2dfpA1 GLY 390 HA2 0.26 0.00 0.46 -0.51 4.01 4.22 2dfpA1 GLY 390 HA3 0.28 0.20 0.36 -0.51 4.01 4.34 2dfpA1 LEU 391 H 0.25 0.51 -0.24 -0.55 8.37 8.35 2dfpA1 LEU 391 HA -0.02 0.03 0.41 -0.75 4.35 4.03 2dfpA1 LEU 391 HB2 0.26 0.27 0.18 -0.04 1.64 2.31 2dfpA1 LEU 391 HB3 0.22 0.03 0.03 -0.04 1.64 1.88 2dfpA1 LEU 391 HG -0.00 -0.02 -0.06 -0.04 1.64 1.52 2dfpA1 LEU 391 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.36 2dfpA1 LEU 391 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.04 2dfpA1 ASP 392 H 0.16 0.46 -0.20 -0.55 8.40 8.27 2dfpA1 ASP 392 HA 0.05 -0.02 0.23 -0.75 4.63 4.13 2dfpA1 ASP 392 HB2 0.20 0.15 0.08 -0.04 2.71 3.10 2dfpA1 ASP 392 HB3 0.14 0.17 0.13 -0.04 2.70 3.10 2dfpA1 ASP 393 H 0.12 0.55 -0.28 -0.55 8.40 8.25 2dfpA1 ASP 393 HA 0.13 -0.06 0.55 -0.75 4.63 4.50 2dfpA1 ASP 393 HB2 0.26 0.18 0.19 -0.04 2.71 3.30 2dfpA1 ASP 393 HB3 0.42 -0.06 0.02 -0.04 2.70 3.04 2dfpA1 ILE 394 H -0.13 0.59 -0.14 -0.55 8.25 8.03 2dfpA1 ILE 394 HA -0.23 -0.01 0.39 -0.75 4.18 3.57 2dfpA1 ILE 394 HB -0.14 0.09 0.22 -0.04 1.89 2.01 2dfpA1 ILE 394 HG12 -0.88 -0.05 0.01 -0.04 1.49 0.52 2dfpA1 ILE 394 HG13 -1.08 0.13 0.10 -0.04 1.21 0.32 2dfpA1 ILE 394 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.81 2dfpA1 ILE 394 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.60 2dfpA1 VAL 395 H -0.03 0.65 -0.08 -0.55 8.24 8.23 2dfpA1 VAL 395 HA -0.03 0.10 0.40 -0.75 4.13 3.85 2dfpA1 VAL 395 HB 0.01 0.02 0.13 -0.04 2.12 2.24 2dfpA1 VAL 395 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.94 2dfpA1 VAL 395 HG23 -0.07 0.03 -0.01 -0.04 0.95 0.86 2dfpA1 GLY 396 H 0.04 0.54 -0.14 -0.55 8.43 8.31 2dfpA1 GLY 396 HA2 0.13 0.01 0.30 -0.51 4.01 3.94 2dfpA1 GLY 396 HA3 0.08 -0.05 0.35 -0.51 4.01 3.89 2dfpA1 ASP 397 H 0.02 0.80 -0.05 -0.55 8.40 8.62 2dfpA1 ASP 397 HA 0.03 -0.14 0.54 -0.75 4.63 4.30 2dfpA1 ASP 397 HB2 0.07 0.17 0.17 -0.04 2.71 3.09 2dfpA1 ASP 397 HB3 0.11 -0.06 -0.05 -0.04 2.70 2.65 2dfpA1 HIS 398 H -0.50 0.66 0.00 -0.55 8.41 8.03 2dfpA1 HIS 398 HA -1.10 0.03 0.50 -0.75 4.63 3.30 2dfpA1 HIS 398 HB2 -2.76 -0.06 0.12 -0.04 3.26 0.53 2dfpA1 HIS 398 HB3 -0.66 0.13 0.18 -0.04 3.20 2.81 2dfpA1 HIS 398 HD2 -0.11 0.22 0.08 -0.04 6.97 7.12 2dfpA1 HIS 398 HE1 0.08 -0.01 0.01 -0.04 7.75 7.78 2dfpA1 ASN 399 H -0.14 0.54 -0.08 -0.55 8.53 8.30 2dfpA1 ASN 399 HA -0.18 0.19 0.73 -0.75 4.76 4.75 2dfpA1 ASN 399 HB2 0.15 0.09 0.08 -0.04 2.88 3.16 2dfpA1 ASN 399 HB3 0.32 -0.10 0.10 -0.04 2.79 3.07 2dfpA1 ASN 399 HD21 0.03 0.08 0.08 -0.04 7.03 7.18 2dfpA1 ASN 399 HD22 0.03 0.18 0.17 -0.04 7.74 8.08 2dfpA1 VAL 400 H 0.02 0.33 -0.17 -0.55 8.24 7.88 2dfpA1 VAL 400 HA 0.17 0.23 1.12 -0.75 4.13 4.90 2dfpA1 VAL 400 HB 0.14 0.02 0.21 -0.04 2.12 2.45 2dfpA1 VAL 400 HG13 0.16 -0.04 -0.18 -0.04 0.97 0.87 2dfpA1 VAL 400 HG23 0.21 -0.00 -0.13 -0.04 0.95 0.99 2dfpA1 ILE 401 H 0.07 0.64 0.31 -0.55 8.25 8.71 2dfpA1 ILE 401 HA 0.07 0.01 0.37 -0.75 4.18 3.87 2dfpA1 ILE 401 HB 0.10 -0.02 0.14 -0.04 1.89 2.07 2dfpA1 ILE 401 HG12 0.11 -0.06 0.02 -0.04 1.49 1.51 2dfpA1 ILE 401 HG13 0.11 0.07 0.06 -0.04 1.21 1.41 2dfpA1 ILE 401 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.86 2dfpA1 ILE 401 HD13 0.19 0.02 -0.02 -0.04 0.88 1.02 2dfpA1 CYS 402 H 0.01 0.53 0.19 -0.55 8.50 8.69 2dfpA1 CYS 402 HA 0.12 -0.02 0.43 -0.75 4.58 4.37 2dfpA1 CYS 402 HB2 0.00 0.33 0.04 -0.04 2.97 3.30 2dfpA1 CYS 402 HB3 0.22 -0.02 -0.01 -0.04 2.97 3.11 2dfpA1 PRO 403 HA 0.07 0.09 0.37 -0.51 4.44 4.45 2dfpA1 PRO 403 HB2 -0.05 0.01 -0.17 -0.04 2.28 2.03 2dfpA1 PRO 403 HB3 -0.08 0.04 -0.22 -0.04 2.02 1.71 2dfpA1 PRO 403 HG2 -0.12 0.04 -0.16 -0.04 2.03 1.76 2dfpA1 PRO 403 HG3 -0.09 0.09 -0.00 -0.04 2.03 1.98 2dfpA1 PRO 403 HD2 -0.03 -0.15 -0.67 -0.04 3.68 2.79 2dfpA1 PRO 403 HD3 -0.08 0.26 -0.05 -0.04 3.65 3.74 2dfpA1 LEU 404 H 0.04 0.51 -0.36 -0.55 8.37 8.02 2dfpA1 LEU 404 HA 0.07 0.00 0.39 -0.75 4.35 4.05 2dfpA1 LEU 404 HB2 0.02 0.00 -0.03 -0.04 1.64 1.58 2dfpA1 LEU 404 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2dfpA1 LEU 404 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 2dfpA1 LEU 404 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 2dfpA1 LEU 404 HD23 -0.05 -0.01 -0.32 -0.04 0.89 0.48 2dfpA1 MET 405 H 0.08 0.62 -0.07 -0.55 8.47 8.55 2dfpA1 MET 405 HA 0.00 0.00 0.38 -0.75 4.52 4.15 2dfpA1 MET 405 HB2 0.12 0.06 0.05 -0.04 2.15 2.34 2dfpA1 MET 405 HB3 0.10 -0.02 -0.03 -0.04 2.03 2.03 2dfpA1 MET 405 HG2 0.05 0.11 -0.07 -0.04 2.63 2.69 2dfpA1 MET 405 HG3 0.05 0.14 -0.09 -0.04 2.56 2.62 2dfpA1 MET 405 HE3 0.07 0.01 -0.05 -0.04 2.10 2.10 2dfpA1 HIS 406 H 0.20 0.47 -0.39 -0.55 8.41 8.14 2dfpA1 HIS 406 HA 0.08 0.03 0.37 -0.75 4.63 4.36 2dfpA1 HIS 406 HB2 0.09 0.04 0.07 -0.04 3.26 3.42 2dfpA1 HIS 406 HB3 0.07 0.12 0.10 -0.04 3.20 3.45 2dfpA1 HIS 406 HD2 0.06 -0.02 -0.14 -0.04 6.97 6.83 2dfpA1 HIS 406 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 2dfpA1 PHE 407 H 0.21 0.48 -0.18 -0.55 8.34 8.30 2dfpA1 PHE 407 HA -0.12 0.03 0.34 -0.75 4.62 4.12 2dfpA1 PHE 407 HB2 -0.06 -0.06 0.06 -0.04 3.15 3.05 2dfpA1 PHE 407 HB3 -0.08 0.09 0.15 -0.04 3.06 3.18 2dfpA1 PHE 407 HD2 -0.13 -0.01 -0.09 -0.04 7.28 7.01 2dfpA1 PHE 407 HE2 -0.25 0.05 -0.09 -0.04 7.38 7.04 2dfpA1 PHE 407 HZ -0.35 0.09 -0.07 -0.04 7.32 6.96 2dfpA1 VAL 408 H 0.03 0.77 -0.11 -0.55 8.24 8.38 2dfpA1 VAL 408 HA -0.32 0.03 0.38 -0.75 4.13 3.47 2dfpA1 VAL 408 HB -0.17 -0.00 0.02 -0.04 2.12 1.93 2dfpA1 VAL 408 HG13 -0.25 0.00 -0.02 -0.04 0.97 0.65 2dfpA1 VAL 408 HG23 -0.71 -0.01 -0.11 -0.04 0.95 0.07 2dfpA1 ASN 409 H -0.06 0.57 -0.26 -0.55 8.53 8.24 2dfpA1 ASN 409 HA 0.17 0.01 0.41 -0.75 4.76 4.60 2dfpA1 ASN 409 HB2 0.04 0.11 0.13 -0.04 2.88 3.12 2dfpA1 ASN 409 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.79 2dfpA1 ASN 409 HD21 0.25 -0.13 -0.05 -0.04 7.03 7.06 2dfpA1 ASN 409 HD22 0.13 0.32 -0.01 -0.04 7.74 8.14 2dfpA1 LYS 410 H -0.20 0.53 -0.17 -0.55 8.42 8.02 2dfpA1 LYS 410 HA -0.02 0.03 0.39 -0.75 4.32 3.97 2dfpA1 LYS 410 HB2 -0.24 0.04 0.12 -0.04 1.87 1.75 2dfpA1 LYS 410 HB3 -0.00 0.06 -0.08 -0.04 1.79 1.72 2dfpA1 LYS 410 HG2 -0.46 0.07 0.04 -0.04 1.46 1.07 2dfpA1 LYS 410 HG3 -0.34 -0.10 -0.06 -0.04 1.46 0.92 2dfpA1 LYS 410 HD2 0.06 0.06 -0.17 -0.04 1.69 1.59 2dfpA1 LYS 410 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2dfpA1 LYS 410 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2dfpA1 LYS 410 HE3 0.11 -0.04 -0.06 -0.04 2.99 2.96 2dfpA1 TYR 411 H -0.30 0.60 -0.11 -0.55 8.29 7.93 2dfpA1 TYR 411 HA -0.29 0.09 0.38 -0.75 4.56 3.98 2dfpA1 TYR 411 HB2 -1.27 0.05 0.06 -0.04 3.06 1.85 2dfpA1 TYR 411 HB3 -0.50 -0.02 0.07 -0.04 2.98 2.48 2dfpA1 TYR 411 HD2 -0.66 -0.03 -0.16 -0.04 7.15 6.26 2dfpA1 TYR 411 HE2 0.00 0.12 -0.06 -0.04 6.85 6.88 2dfpA1 THR 412 H 0.02 0.56 -0.15 -0.55 8.28 8.16 2dfpA1 THR 412 HA 0.08 -0.03 0.33 -0.75 4.39 4.02 2dfpA1 THR 412 HB 0.21 0.12 0.04 -0.04 4.32 4.66 2dfpA1 THR 412 HG23 0.19 -0.04 -0.11 -0.04 1.22 1.22 2dfpA1 LYS 413 H -0.01 0.32 -0.54 -0.55 8.42 7.64 2dfpA1 LYS 413 HA -0.15 -0.07 0.46 -0.75 4.32 3.81 2dfpA1 LYS 413 HB2 -0.11 -0.05 0.11 -0.04 1.87 1.78 2dfpA1 LYS 413 HB3 -0.13 0.29 0.13 -0.04 1.79 2.04 2dfpA1 LYS 413 HG2 -0.97 0.05 -0.12 -0.04 1.46 0.38 2dfpA1 LYS 413 HG3 -0.32 -0.12 0.09 -0.04 1.46 1.07 2dfpA1 LYS 413 HD2 -0.15 -0.09 0.02 -0.04 1.69 1.43 2dfpA1 LYS 413 HD3 -0.19 0.12 0.02 -0.04 1.68 1.59 2dfpA1 LYS 413 HE2 -0.77 0.05 -0.02 -0.04 2.99 2.20 2dfpA1 LYS 413 HE3 -0.25 -0.09 0.01 -0.04 2.99 2.62 2dfpA1 PHE 414 H 0.11 0.38 -0.13 -0.55 8.34 8.14 2dfpA1 PHE 414 HA -0.08 0.20 1.13 -0.75 4.62 5.11 2dfpA1 PHE 414 HB2 -0.13 0.04 0.06 -0.04 3.15 3.08 2dfpA1 PHE 414 HB3 -0.26 -0.02 0.11 -0.04 3.06 2.85 2dfpA1 PHE 414 HD2 -0.02 0.06 0.03 -0.04 7.28 7.31 2dfpA1 PHE 414 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.26 2dfpA1 PHE 414 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.12 2dfpA1 GLY 415 H -0.13 0.36 0.11 -0.55 8.43 8.23 2dfpA1 GLY 415 HA2 -0.08 0.01 0.48 -0.51 4.01 3.91 2dfpA1 GLY 415 HA3 -0.14 -0.05 0.34 -0.51 4.01 3.64 2dfpA1 ASN 416 H 0.16 0.63 0.26 -0.55 8.53 9.03 2dfpA1 ASN 416 HA 0.04 0.23 1.00 -0.75 4.76 5.27 2dfpA1 ASN 416 HB2 0.05 0.03 -0.07 -0.04 2.88 2.85 2dfpA1 ASN 416 HB3 0.08 -0.04 -0.07 -0.04 2.79 2.73 2dfpA1 ASN 416 HD21 0.02 -0.08 0.06 -0.04 7.03 6.99 2dfpA1 ASN 416 HD22 0.02 0.07 0.07 -0.04 7.74 7.87 2dfpA1 GLY 417 H 0.11 0.05 -0.21 -0.55 8.43 7.83 2dfpA1 GLY 417 HA2 -0.02 -0.07 0.39 -0.51 4.01 3.81 2dfpA1 GLY 417 HA3 0.07 0.24 0.85 -0.51 4.01 4.66 2dfpA1 THR 418 H -0.14 0.22 0.28 -0.55 8.28 8.09 2dfpA1 THR 418 HA -0.03 0.33 1.15 -0.75 4.39 5.09 2dfpA1 THR 418 HB 0.16 0.10 0.20 -0.04 4.32 4.75 2dfpA1 THR 418 HG23 -0.19 -0.02 -0.13 -0.04 1.22 0.84 2dfpA1 TYR 419 H -0.09 0.62 0.41 -0.55 8.29 8.68 2dfpA1 TYR 419 HA -0.03 0.16 0.94 -0.75 4.56 4.88 2dfpA1 TYR 419 HB2 -0.74 -0.01 0.21 -0.04 3.06 2.47 2dfpA1 TYR 419 HB3 -1.49 -0.03 0.02 -0.04 2.98 1.44 2dfpA1 TYR 419 HD2 -0.49 0.10 -0.18 -0.04 7.15 6.54 2dfpA1 TYR 419 HE2 -0.03 0.19 -0.07 -0.04 6.85 6.89 2dfpA1 LEU 420 H 0.65 0.28 0.20 -0.55 8.37 8.96 2dfpA1 LEU 420 HA 0.26 0.41 1.21 -0.75 4.35 5.47 2dfpA1 LEU 420 HB2 0.01 -0.01 -0.08 -0.04 1.64 1.52 2dfpA1 LEU 420 HB3 0.46 0.10 0.15 -0.04 1.64 2.31 2dfpA1 LEU 420 HG 0.09 -0.05 -0.25 -0.04 1.64 1.39 2dfpA1 LEU 420 HD13 -0.13 0.05 -0.03 -0.04 0.93 0.78 2dfpA1 LEU 420 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2dfpA1 TYR 421 H 0.06 0.55 0.50 -0.55 8.29 8.84 2dfpA1 TYR 421 HA 0.22 0.26 1.10 -0.75 4.56 5.39 2dfpA1 TYR 421 HB2 0.04 -0.03 -0.08 -0.04 3.06 2.95 2dfpA1 TYR 421 HB3 0.09 0.06 -0.20 -0.04 2.98 2.88 2dfpA1 TYR 421 HD2 0.36 0.02 -0.35 -0.04 7.15 7.14 2dfpA1 TYR 421 HE2 0.19 0.01 -0.27 -0.04 6.85 6.75 2dfpA1 PHE 422 H 0.52 0.55 0.21 -0.55 8.34 9.07 2dfpA1 PHE 422 HA 0.15 0.13 0.82 -0.75 4.62 4.96 2dfpA1 PHE 422 HB2 0.05 0.03 -0.13 -0.04 3.15 3.05 2dfpA1 PHE 422 HB3 0.38 -0.01 0.12 -0.04 3.06 3.52 2dfpA1 PHE 422 HD2 0.07 -0.03 -0.11 -0.04 7.28 7.17 2dfpA1 PHE 422 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 2dfpA1 PHE 422 HZ 0.07 0.02 -0.01 -0.04 7.32 7.36 2dfpA1 PHE 423 H 0.34 0.68 0.25 -0.55 8.34 9.06 2dfpA1 PHE 423 HA 0.08 0.15 0.83 -0.75 4.62 4.92 2dfpA1 PHE 423 HB2 0.19 0.04 0.03 -0.04 3.15 3.38 2dfpA1 PHE 423 HB3 0.13 -0.03 0.16 -0.04 3.06 3.28 2dfpA1 PHE 423 HD2 -0.06 -0.04 -0.09 -0.04 7.28 7.06 2dfpA1 PHE 423 HE2 -0.25 0.04 -0.09 -0.04 7.38 7.04 2dfpA1 PHE 423 HZ -0.69 0.02 0.02 -0.04 7.32 6.63 2dfpA1 ASN 424 H -0.29 0.42 0.24 -0.55 8.53 8.35 2dfpA1 ASN 424 HA -0.19 0.10 0.93 -0.75 4.76 4.84 2dfpA1 ASN 424 HB2 0.04 -0.01 0.20 -0.04 2.88 3.07 2dfpA1 ASN 424 HB3 -0.06 0.02 -0.13 -0.04 2.79 2.58 2dfpA1 ASN 424 HD21 0.23 0.02 -0.04 -0.04 7.03 7.21 2dfpA1 ASN 424 HD22 0.38 0.00 -0.02 -0.04 7.74 8.06 2dfpA1 HIS 425 H -1.08 0.20 0.07 -0.55 8.41 7.05 2dfpA1 HIS 425 HA -0.22 0.19 1.02 -0.75 4.63 4.87 2dfpA1 HIS 425 HB2 -0.40 -0.11 0.16 -0.04 3.26 2.87 2dfpA1 HIS 425 HB3 -0.86 0.04 0.12 -0.04 3.20 2.46 2dfpA1 HIS 425 HD2 -0.16 -0.02 -0.30 -0.04 6.97 6.45 2dfpA1 HIS 425 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2dfpA1 ARG 426 H -0.45 0.19 0.07 -0.55 8.46 7.72 2dfpA1 ARG 426 HA -0.08 0.06 0.56 -0.75 4.34 4.13 2dfpA1 ARG 426 HB2 -0.12 -0.04 -0.09 -0.04 1.90 1.61 2dfpA1 ARG 426 HB3 -0.18 -0.01 0.04 -0.04 1.80 1.61 2dfpA1 ARG 426 HG2 -0.06 0.09 -0.21 -0.04 1.67 1.44 2dfpA1 ARG 426 HG3 -0.07 0.18 -0.05 -0.04 1.67 1.69 2dfpA1 ARG 426 HD2 -0.06 -0.07 -0.06 -0.04 3.22 2.99 2dfpA1 ARG 426 HD3 -0.05 0.06 -0.10 -0.04 3.22 3.09 2dfpA1 ALA 427 H 0.17 0.14 0.14 -0.55 8.40 8.31 2dfpA1 ALA 427 HA 0.39 -0.01 0.36 -0.75 4.34 4.32 2dfpA1 ALA 427 HB3 0.45 0.01 0.08 -0.04 1.41 1.91 2dfpA1 SER 428 H 0.25 0.05 0.22 -0.55 8.46 8.44 2dfpA1 SER 428 HA 0.03 0.12 0.41 -0.75 4.49 4.29 2dfpA1 SER 428 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 2dfpA1 SER 428 HB3 0.12 -0.04 0.18 -0.04 3.93 4.14 2dfpA1 ASN 429 H -0.03 -0.04 -0.27 -0.55 8.53 7.64 2dfpA1 ASN 429 HA -0.08 0.24 0.79 -0.75 4.76 4.96 2dfpA1 ASN 429 HB2 -0.20 -0.00 0.13 -0.04 2.88 2.76 2dfpA1 ASN 429 HB3 -0.22 0.19 0.07 -0.04 2.79 2.78 2dfpA1 ASN 429 HD21 -2.43 -0.14 -0.16 -0.04 7.03 4.26 2dfpA1 ASN 429 HD22 -0.80 0.42 -0.15 -0.04 7.74 7.16 2dfpA1 LEU 430 H 0.00 0.48 -0.37 -0.55 8.37 7.93 2dfpA1 LEU 430 HA 0.01 -0.08 0.35 -0.75 4.35 3.87 2dfpA1 LEU 430 HB2 -0.00 0.26 0.12 -0.04 1.64 1.98 2dfpA1 LEU 430 HB3 -0.03 0.10 -0.06 -0.04 1.64 1.61 2dfpA1 LEU 430 HG 0.06 -0.09 0.08 -0.04 1.64 1.64 2dfpA1 LEU 430 HD13 -0.14 0.00 0.00 -0.04 0.93 0.75 2dfpA1 LEU 430 HD23 -0.27 -0.05 0.05 -0.04 0.89 0.58 2dfpA1 VAL 431 H -0.10 0.03 0.20 -0.55 8.24 7.82 2dfpA1 VAL 431 HA -0.08 0.23 0.59 -0.75 4.13 4.12 2dfpA1 VAL 431 HB -0.18 -0.04 0.12 -0.04 2.12 1.98 2dfpA1 VAL 431 HG13 -0.19 0.03 0.04 -0.04 0.97 0.81 2dfpA1 VAL 431 HG23 -0.68 -0.04 -0.04 -0.04 0.95 0.16 2dfpA1 TRP 432 H 0.03 -0.04 -0.14 -0.55 7.97 7.27 2dfpA1 TRP 432 HA 0.01 0.12 0.58 -0.75 4.62 4.58 2dfpA1 TRP 432 HB2 -0.37 -0.04 -0.01 -0.04 3.23 2.77 2dfpA1 TRP 432 HB3 -0.41 0.08 -0.01 -0.04 3.23 2.86 2dfpA1 TRP 432 HD1 -0.50 -0.06 0.00 -0.04 7.22 6.63 2dfpA1 TRP 432 HE1 0.57 0.20 0.01 -0.04 10.20 10.94 2dfpA1 TRP 432 HE3 -0.22 0.08 0.02 -0.04 7.59 7.43 2dfpA1 TRP 432 HZ2 0.72 0.18 -0.64 -0.04 7.44 7.66 2dfpA1 TRP 432 HZ3 -0.31 0.01 -0.06 -0.04 7.13 6.72 2dfpA1 TRP 432 HH2 0.73 -0.01 -0.13 -0.04 7.19 7.74 2dfpA1 PRO 433 HA -0.04 0.08 0.39 -0.51 4.44 4.36 2dfpA1 PRO 433 HB2 -0.01 -0.15 0.01 -0.04 2.28 2.08 2dfpA1 PRO 433 HB3 0.05 0.23 0.19 -0.04 2.02 2.45 2dfpA1 PRO 433 HG2 -0.83 -0.12 0.03 -0.04 2.03 1.07 2dfpA1 PRO 433 HG3 0.05 0.22 0.20 -0.04 2.03 2.46 2dfpA1 PRO 433 HD2 0.24 -0.01 0.18 -0.04 3.68 4.05 2dfpA1 PRO 433 HD3 0.01 0.18 0.25 -0.04 3.65 4.04 2dfpA1 GLU 434 H -0.00 0.17 0.15 -0.55 8.60 8.37 2dfpA1 GLU 434 HA -0.05 0.12 0.37 -0.75 4.29 3.97 2dfpA1 GLU 434 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 2dfpA1 GLU 434 HB3 0.08 -0.00 -0.01 -0.04 1.99 2.01 2dfpA1 GLU 434 HG2 0.03 -0.00 0.01 -0.04 2.34 2.33 2dfpA1 GLU 434 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 2dfpA1 TRP 435 H 0.18 0.12 -0.20 -0.55 7.97 7.53 2dfpA1 TRP 435 HA 0.01 0.05 0.33 -0.75 4.62 4.26 2dfpA1 TRP 435 HB2 0.04 0.05 0.07 -0.04 3.23 3.35 2dfpA1 TRP 435 HB3 0.02 -0.06 0.09 -0.04 3.23 3.23 2dfpA1 TRP 435 HD1 0.02 -0.05 -0.01 -0.04 7.22 7.14 2dfpA1 TRP 435 HE1 0.05 0.28 0.05 -0.04 10.20 10.53 2dfpA1 TRP 435 HE3 0.08 -0.04 -0.31 -0.04 7.59 7.28 2dfpA1 TRP 435 HZ2 0.12 -0.01 -0.21 -0.04 7.44 7.30 2dfpA1 TRP 435 HZ3 0.01 -0.06 -0.09 -0.04 7.13 6.95 2dfpA1 TRP 435 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.06 2dfpA1 MET 436 H -0.64 0.38 -0.61 -0.55 8.47 7.05 2dfpA1 MET 436 HA -0.57 0.04 0.44 -0.75 4.52 3.67 2dfpA1 MET 436 HB2 -0.64 0.33 -0.04 -0.04 2.15 1.76 2dfpA1 MET 436 HB3 -0.71 -0.13 -0.06 -0.04 2.03 1.08 2dfpA1 MET 436 HG2 -1.47 -0.06 -0.12 -0.04 2.63 0.94 2dfpA1 MET 436 HG3 -2.62 -0.02 -0.15 -0.04 2.56 -0.28 2dfpA1 MET 436 HE3 -1.39 -0.02 -0.15 -0.04 2.10 0.50 2dfpA1 GLY 437 H -0.13 0.50 -0.20 -0.55 8.43 8.05 2dfpA1 GLY 437 HA2 -0.05 0.06 0.25 -0.51 4.01 3.76 2dfpA1 GLY 437 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.79 2dfpA1 VAL 438 H -0.03 0.13 0.05 -0.55 8.24 7.84 2dfpA1 VAL 438 HA 0.01 0.12 0.56 -0.75 4.13 4.06 2dfpA1 VAL 438 HB -0.01 -0.19 0.22 -0.04 2.12 2.10 2dfpA1 VAL 438 HG13 0.13 0.05 -0.22 -0.04 0.97 0.89 2dfpA1 VAL 438 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 2dfpA1 ILE 439 H -0.06 0.25 -0.09 -0.55 8.25 7.80 2dfpA1 ILE 439 HA -0.12 0.18 0.30 -0.75 4.18 3.79 2dfpA1 ILE 439 HB -0.18 -0.08 -0.01 -0.04 1.89 1.58 2dfpA1 ILE 439 HG12 -0.51 0.08 -0.20 -0.04 1.49 0.82 2dfpA1 ILE 439 HG13 -0.29 0.16 -0.23 -0.04 1.21 0.81 2dfpA1 ILE 439 HG23 -0.53 0.09 -0.09 -0.04 0.93 0.36 2dfpA1 ILE 439 HD13 -0.77 0.00 -0.09 -0.04 0.88 -0.02 2dfpA1 HIS 440 H 0.04 0.23 0.15 -0.55 8.41 8.28 2dfpA1 HIS 440 HA 0.05 -0.05 0.43 -0.75 4.63 4.31 2dfpA1 HIS 440 HB2 -0.11 0.15 0.30 -0.04 3.26 3.56 2dfpA1 HIS 440 HB3 -0.08 -0.06 0.21 -0.04 3.20 3.22 2dfpA1 HIS 440 HD2 -0.21 -0.02 -0.10 -0.04 6.97 6.59 2dfpA1 HIS 440 HE1 0.01 0.20 0.14 -0.04 7.75 8.05 2dfpA1 GLY 441 H -0.21 0.09 0.18 -0.55 8.43 7.94 2dfpA1 GLY 441 HA2 -0.27 0.01 0.40 -0.51 4.01 3.64 2dfpA1 GLY 441 HA3 -0.35 0.25 0.67 -0.51 4.01 4.07 2dfpA1 TYR 442 H 0.29 0.74 -0.32 -0.55 8.29 8.45 2dfpA1 TYR 442 HA 0.28 0.18 0.65 -0.75 4.56 4.92 2dfpA1 TYR 442 HB2 0.17 0.14 0.07 -0.04 3.06 3.40 2dfpA1 TYR 442 HB3 0.29 -0.07 0.19 -0.04 2.98 3.34 2dfpA1 TYR 442 HD2 0.23 0.06 -0.14 -0.04 7.15 7.26 2dfpA1 TYR 442 HE2 0.49 0.03 -0.04 -0.04 6.85 7.29 2dfpA1 GLU 443 H -0.05 0.07 -0.47 -0.55 8.60 7.61 2dfpA1 GLU 443 HA -0.59 0.20 0.77 -0.75 4.29 3.91 2dfpA1 GLU 443 HB2 -1.40 0.05 0.01 -0.04 2.09 0.71 2dfpA1 GLU 443 HB3 -0.82 -0.03 -0.07 -0.04 1.99 1.02 2dfpA1 GLU 443 HG2 -0.06 0.06 -0.39 -0.04 2.34 1.91 2dfpA1 GLU 443 HG3 0.00 0.04 -0.16 -0.04 2.34 2.18 2dfpA1 ILE 444 H 0.04 0.29 -0.08 -0.55 8.25 7.95 2dfpA1 ILE 444 HA 0.13 0.08 0.26 -0.75 4.18 3.89 2dfpA1 ILE 444 HB 0.18 0.07 0.14 -0.04 1.89 2.23 2dfpA1 ILE 444 HG12 0.33 -0.00 -0.00 -0.04 1.49 1.78 2dfpA1 ILE 444 HG13 0.15 -0.11 0.11 -0.04 1.21 1.32 2dfpA1 ILE 444 HG23 0.10 0.04 -0.14 -0.04 0.93 0.89 2dfpA1 ILE 444 HD13 0.46 0.01 0.05 -0.04 0.88 1.37 2dfpA1 GLU 445 H 0.03 0.13 -0.26 -0.55 8.60 7.95 2dfpA1 GLU 445 HA -0.11 0.17 0.30 -0.75 4.29 3.89 2dfpA1 GLU 445 HB2 -0.24 -0.01 -0.05 -0.04 2.09 1.75 2dfpA1 GLU 445 HB3 -0.09 0.04 0.03 -0.04 1.99 1.93 2dfpA1 GLU 445 HG2 0.18 -0.04 -0.13 -0.04 2.34 2.31 2dfpA1 GLU 445 HG3 -0.15 -0.00 -0.13 -0.04 2.34 2.02 2dfpA1 PHE 446 H 0.22 0.18 -0.47 -0.55 8.34 7.72 2dfpA1 PHE 446 HA -0.19 0.04 0.55 -0.75 4.62 4.26 2dfpA1 PHE 446 HB2 -0.14 0.12 0.02 -0.04 3.15 3.11 2dfpA1 PHE 446 HB3 -0.12 0.01 -0.05 -0.04 3.06 2.86 2dfpA1 PHE 446 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 2dfpA1 PHE 446 HE2 0.18 -0.02 0.01 -0.04 7.38 7.51 2dfpA1 PHE 446 HZ 0.37 -0.12 -0.05 -0.04 7.32 7.48 2dfpA1 VAL 447 H -0.06 0.38 -0.13 -0.55 8.24 7.89 2dfpA1 VAL 447 HA -0.55 0.03 0.38 -0.75 4.13 3.24 2dfpA1 VAL 447 HB -0.03 0.06 0.09 -0.04 2.12 2.20 2dfpA1 VAL 447 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.49 2dfpA1 VAL 447 HG23 -0.60 -0.01 -0.13 -0.04 0.95 0.17 2dfpA1 PHE 448 H 0.06 0.38 -0.30 -0.55 8.34 7.93 2dfpA1 PHE 448 HA -0.12 0.20 0.67 -0.75 4.62 4.62 2dfpA1 PHE 448 HB2 -0.19 0.02 0.03 -0.04 3.15 2.96 2dfpA1 PHE 448 HB3 -0.14 -0.00 0.01 -0.04 3.06 2.88 2dfpA1 PHE 448 HD2 -0.27 0.06 -0.24 -0.04 7.28 6.79 2dfpA1 PHE 448 HE2 -1.10 -0.03 -0.15 -0.04 7.38 6.05 2dfpA1 PHE 448 HZ -1.60 -0.03 -0.09 -0.04 7.32 5.56 2dfpA1 GLY 449 H -0.15 0.23 -0.61 -0.55 8.43 7.36 2dfpA1 GLY 449 HA2 -0.21 0.01 0.22 -0.51 4.01 3.53 2dfpA1 GLY 449 HA3 -0.11 0.07 0.25 -0.51 4.01 3.71 2dfpA1 LEU 450 H -0.32 0.46 -0.11 -0.55 8.37 7.86 2dfpA1 LEU 450 HA -0.59 0.08 0.43 -0.75 4.35 3.51 2dfpA1 LEU 450 HB2 -0.38 -0.04 -0.02 -0.04 1.64 1.16 2dfpA1 LEU 450 HB3 -0.18 -0.04 0.00 -0.04 1.64 1.37 2dfpA1 LEU 450 HG -0.19 -0.08 0.03 -0.04 1.64 1.35 2dfpA1 LEU 450 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 2dfpA1 LEU 450 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.56 2dfpA1 PRO 451 HA -0.74 0.07 0.32 -0.51 4.44 3.58 2dfpA1 PRO 451 HB2 -0.43 0.10 -0.22 -0.04 2.28 1.69 2dfpA1 PRO 451 HB3 -0.55 -0.13 -0.26 -0.04 2.02 1.03 2dfpA1 PRO 451 HG2 -1.51 0.02 -0.12 -0.04 2.03 0.39 2dfpA1 PRO 451 HG3 -2.37 -0.02 -0.16 -0.04 2.03 -0.56 2dfpA1 PRO 451 HD2 -0.59 0.11 -0.10 -0.04 3.68 3.06 2dfpA1 PRO 451 HD3 -0.88 0.13 -0.16 -0.04 3.65 2.69 2dfpA1 LEU 452 H -0.33 0.50 -0.65 -0.55 8.37 7.35 2dfpA1 LEU 452 HA -0.11 0.05 0.48 -0.75 4.35 4.02 2dfpA1 LEU 452 HB2 -0.15 0.06 -0.06 -0.04 1.64 1.44 2dfpA1 LEU 452 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.60 2dfpA1 LEU 452 HG -0.13 0.16 0.03 -0.04 1.64 1.65 2dfpA1 LEU 452 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2dfpA1 LEU 452 HD23 -0.10 -0.06 -0.13 -0.04 0.89 0.56 2dfpA1 VAL 453 H -0.24 0.54 -0.30 -0.55 8.24 7.69 2dfpA1 VAL 453 HA -0.09 0.08 0.74 -0.75 4.13 4.10 2dfpA1 VAL 453 HB -0.18 0.13 0.20 -0.04 2.12 2.23 2dfpA1 VAL 453 HG13 -0.05 -0.06 -0.08 -0.04 0.97 0.74 2dfpA1 VAL 453 HG23 -0.44 0.02 0.00 -0.04 0.95 0.49 2dfpA1 LYS 454 H -0.03 0.23 0.06 -0.55 8.42 8.13 2dfpA1 LYS 454 HA 0.00 0.11 0.24 -0.75 4.32 3.92 2dfpA1 LYS 454 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 2dfpA1 LYS 454 HB3 -0.01 0.08 0.11 -0.04 1.79 1.92 2dfpA1 LYS 454 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 2dfpA1 LYS 454 HG3 -0.02 0.04 -0.16 -0.04 1.46 1.28 2dfpA1 LYS 454 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2dfpA1 LYS 454 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2dfpA1 LYS 454 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2dfpA1 LYS 454 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2dfpA1 GLU 455 H -0.03 0.11 -0.15 -0.55 8.60 7.98 2dfpA1 GLU 455 HA -0.03 0.07 0.29 -0.75 4.29 3.86 2dfpA1 GLU 455 HB2 -0.03 0.04 -0.09 -0.04 2.09 1.96 2dfpA1 GLU 455 HB3 -0.03 0.04 0.08 -0.04 1.99 2.03 2dfpA1 GLU 455 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 2dfpA1 GLU 455 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 2dfpA1 LEU 456 H -0.02 0.39 -0.70 -0.55 8.37 7.50 2dfpA1 LEU 456 HA -0.09 0.09 0.57 -0.75 4.35 4.17 2dfpA1 LEU 456 HB2 0.12 0.28 0.03 -0.04 1.64 2.03 2dfpA1 LEU 456 HB3 0.04 -0.09 0.03 -0.04 1.64 1.57 2dfpA1 LEU 456 HG -0.05 -0.10 -0.09 -0.04 1.64 1.37 2dfpA1 LEU 456 HD13 -0.05 0.04 0.01 -0.04 0.93 0.89 2dfpA1 LEU 456 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 2dfpA1 ASN 457 H -0.04 0.63 -0.18 -0.55 8.53 8.39 2dfpA1 ASN 457 HA -0.05 0.08 0.32 -0.75 4.76 4.35 2dfpA1 ASN 457 HB2 -0.18 0.09 0.05 -0.04 2.88 2.81 2dfpA1 ASN 457 HB3 -0.09 -0.08 0.11 -0.04 2.79 2.69 2dfpA1 ASN 457 HD21 -0.07 -0.02 -0.05 -0.04 7.03 6.85 2dfpA1 ASN 457 HD22 -0.10 -0.02 -0.07 -0.04 7.74 7.51 2dfpA1 TYR 458 H 0.11 0.16 -0.11 -0.55 8.29 7.89 2dfpA1 TYR 458 HA 0.00 0.07 0.77 -0.75 4.56 4.64 2dfpA1 TYR 458 HB2 -0.08 0.18 0.00 -0.04 3.06 3.12 2dfpA1 TYR 458 HB3 -0.03 -0.14 0.05 -0.04 2.98 2.82 2dfpA1 TYR 458 HD2 -0.06 -0.02 -0.11 -0.04 7.15 6.92 2dfpA1 TYR 458 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.50 2dfpA1 THR 459 H 0.20 -0.02 0.15 -0.55 8.28 8.06 2dfpA1 THR 459 HA 0.06 0.29 0.64 -0.75 4.39 4.62 2dfpA1 THR 459 HB 0.05 -0.05 0.20 -0.04 4.32 4.48 2dfpA1 THR 459 HG23 0.07 0.05 0.05 -0.04 1.22 1.34 2dfpA1 ALA 460 H 0.03 0.20 0.17 -0.55 8.40 8.26 2dfpA1 ALA 460 HA 0.01 0.18 0.41 -0.75 4.34 4.19 2dfpA1 ALA 460 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dfpA1 GLU 461 H 0.02 0.08 -0.08 -0.55 8.60 8.07 2dfpA1 GLU 461 HA -0.01 0.20 0.56 -0.75 4.29 4.28 2dfpA1 GLU 461 HB2 -0.05 0.03 0.02 -0.04 2.09 2.05 2dfpA1 GLU 461 HB3 -0.01 0.12 0.10 -0.04 1.99 2.15 2dfpA1 GLU 461 HG2 0.03 -0.14 0.04 -0.04 2.34 2.23 2dfpA1 GLU 461 HG3 0.02 0.08 0.02 -0.04 2.34 2.41 2dfpA1 GLU 462 H 0.06 0.05 -0.40 -0.55 8.60 7.76 2dfpA1 GLU 462 HA 0.09 0.05 0.42 -0.75 4.29 4.10 2dfpA1 GLU 462 HB2 0.21 0.11 0.12 -0.04 2.09 2.49 2dfpA1 GLU 462 HB3 0.34 0.04 0.02 -0.04 1.99 2.35 2dfpA1 GLU 462 HG2 0.18 0.06 -0.01 -0.04 2.34 2.52 2dfpA1 GLU 462 HG3 0.15 -0.06 0.03 -0.04 2.34 2.42 2dfpA1 GLU 463 H 0.02 0.41 -0.24 -0.55 8.60 8.24 2dfpA1 GLU 463 HA -0.11 -0.00 0.19 -0.75 4.29 3.62 2dfpA1 GLU 463 HB2 -0.04 0.20 -0.03 -0.04 2.09 2.17 2dfpA1 GLU 463 HB3 -0.02 0.07 0.07 -0.04 1.99 2.07 2dfpA1 GLU 463 HG2 -0.04 -0.01 -0.29 -0.04 2.34 1.96 2dfpA1 GLU 463 HG3 -0.07 -0.04 -0.13 -0.04 2.34 2.06 2dfpA1 ALA 464 H -0.01 0.23 -0.47 -0.55 8.40 7.61 2dfpA1 ALA 464 HA -0.03 0.09 0.35 -0.75 4.34 4.00 2dfpA1 ALA 464 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2dfpA1 LEU 465 H -0.01 0.50 -0.10 -0.55 8.37 8.21 2dfpA1 LEU 465 HA -0.05 0.08 0.37 -0.75 4.35 4.00 2dfpA1 LEU 465 HB2 -0.13 0.02 -0.03 -0.04 1.64 1.46 2dfpA1 LEU 465 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 2dfpA1 LEU 465 HG -0.08 0.00 -0.28 -0.04 1.64 1.24 2dfpA1 LEU 465 HD13 -0.07 0.08 -0.11 -0.04 0.93 0.79 2dfpA1 LEU 465 HD23 -0.49 -0.04 -0.22 -0.04 0.89 0.09 2dfpA1 SER 466 H 0.11 0.61 -0.20 -0.55 8.46 8.43 2dfpA1 SER 466 HA 0.09 0.01 0.40 -0.75 4.49 4.23 2dfpA1 SER 466 HB2 -0.08 -0.09 0.10 -0.04 3.95 3.83 2dfpA1 SER 466 HB3 -0.11 0.12 0.07 -0.04 3.93 3.97 2dfpA1 ARG 467 H -0.05 0.40 -0.37 -0.55 8.46 7.89 2dfpA1 ARG 467 HA -0.06 0.09 0.46 -0.75 4.34 4.07 2dfpA1 ARG 467 HB2 -0.06 0.06 0.12 -0.04 1.90 1.98 2dfpA1 ARG 467 HB3 -0.07 -0.01 -0.00 -0.04 1.80 1.68 2dfpA1 ARG 467 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 2dfpA1 ARG 467 HG3 -0.05 0.14 0.01 -0.04 1.67 1.72 2dfpA1 ARG 467 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2dfpA1 ARG 467 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2dfpA1 ARG 468 H -0.08 0.49 -0.11 -0.55 8.46 8.20 2dfpA1 ARG 468 HA -0.21 0.04 0.41 -0.75 4.34 3.83 2dfpA1 ARG 468 HB2 -0.11 0.12 0.23 -0.04 1.90 2.09 2dfpA1 ARG 468 HB3 -0.27 -0.04 -0.07 -0.04 1.80 1.38 2dfpA1 ARG 468 HG2 -0.25 -0.02 0.04 -0.04 1.67 1.40 2dfpA1 ARG 468 HG3 -0.11 0.00 0.03 -0.04 1.67 1.55 2dfpA1 ARG 468 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2dfpA1 ARG 468 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 2dfpA1 ILE 469 H -0.10 0.59 -0.17 -0.55 8.25 8.02 2dfpA1 ILE 469 HA 0.12 0.01 0.44 -0.75 4.18 3.99 2dfpA1 ILE 469 HB -0.15 0.10 0.07 -0.04 1.89 1.87 2dfpA1 ILE 469 HG12 -0.07 -0.05 -0.07 -0.04 1.49 1.27 2dfpA1 ILE 469 HG13 0.03 0.03 -0.05 -0.04 1.21 1.17 2dfpA1 ILE 469 HG23 -0.91 -0.01 -0.30 -0.04 0.93 -0.33 2dfpA1 ILE 469 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.63 2dfpA1 MET 470 H -0.14 0.73 -0.01 -0.55 8.47 8.50 2dfpA1 MET 470 HA -0.20 0.02 0.39 -0.75 4.52 3.97 2dfpA1 MET 470 HB2 -0.06 0.07 0.14 -0.04 2.15 2.26 2dfpA1 MET 470 HB3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 2dfpA1 MET 470 HG2 -0.20 0.19 0.05 -0.04 2.63 2.63 2dfpA1 MET 470 HG3 -0.17 0.12 0.07 -0.04 2.56 2.54 2dfpA1 MET 470 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 2dfpA1 HIS 471 H 0.04 0.39 -0.58 -0.55 8.41 7.71 2dfpA1 HIS 471 HA 0.03 0.08 0.42 -0.75 4.63 4.40 2dfpA1 HIS 471 HB2 -0.06 0.10 0.09 -0.04 3.26 3.36 2dfpA1 HIS 471 HB3 -0.11 0.04 0.10 -0.04 3.20 3.18 2dfpA1 HIS 471 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 2dfpA1 HIS 471 HE1 0.01 0.04 -0.00 -0.04 7.75 7.76 2dfpA1 TYR 472 H 0.17 0.43 -0.09 -0.55 8.29 8.25 2dfpA1 TYR 472 HA 0.12 0.24 0.55 -0.75 4.56 4.72 2dfpA1 TYR 472 HB2 0.62 0.08 0.19 -0.04 3.06 3.92 2dfpA1 TYR 472 HB3 0.56 -0.10 -0.03 -0.04 2.98 3.37 2dfpA1 TYR 472 HD2 0.32 0.08 -0.04 -0.04 7.15 7.47 2dfpA1 TYR 472 HE2 0.17 -0.05 -0.07 -0.04 6.85 6.85 2dfpA1 TRP 473 H 0.67 0.64 -0.09 -0.55 7.97 8.65 2dfpA1 TRP 473 HA 0.05 -0.02 0.29 -0.75 4.62 4.18 2dfpA1 TRP 473 HB2 -0.03 0.13 0.09 -0.04 3.23 3.37 2dfpA1 TRP 473 HB3 -0.16 0.02 -0.13 -0.04 3.23 2.92 2dfpA1 TRP 473 HD1 -0.20 0.04 -0.12 -0.04 7.22 6.89 2dfpA1 TRP 473 HE1 0.35 -0.08 -0.16 -0.04 10.20 10.27 2dfpA1 TRP 473 HE3 0.24 -0.01 -0.09 -0.04 7.59 7.68 2dfpA1 TRP 473 HZ2 0.03 -0.10 -0.18 -0.04 7.44 7.15 2dfpA1 TRP 473 HZ3 0.31 -0.02 -0.12 -0.04 7.13 7.26 2dfpA1 TRP 473 HH2 -0.83 -0.09 -0.17 -0.04 7.19 6.05 2dfpA1 ALA 474 H 0.16 0.53 -0.20 -0.55 8.40 8.35 2dfpA1 ALA 474 HA 0.03 0.01 0.35 -0.75 4.34 3.98 2dfpA1 ALA 474 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 2dfpA1 THR 475 H -0.10 0.75 -0.07 -0.55 8.28 8.31 2dfpA1 THR 475 HA -0.11 -0.00 0.48 -0.75 4.39 4.00 2dfpA1 THR 475 HB -0.07 0.09 0.15 -0.04 4.32 4.45 2dfpA1 THR 475 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.84 2dfpA1 PHE 476 H 0.11 0.64 -0.21 -0.55 8.34 8.33 2dfpA1 PHE 476 HA -0.18 -0.05 0.03 -0.75 4.62 3.66 2dfpA1 PHE 476 HB2 -0.35 -0.12 -0.23 -0.04 3.15 2.40 2dfpA1 PHE 476 HB3 -0.19 0.17 0.01 -0.04 3.06 3.01 2dfpA1 PHE 476 HD2 -0.25 0.03 -0.41 -0.04 7.28 6.61 2dfpA1 PHE 476 HE2 -0.02 0.03 -0.33 -0.04 7.38 7.01 2dfpA1 PHE 476 HZ -0.02 0.14 -0.44 -0.04 7.32 6.96 2dfpA1 ALA 477 H 0.05 0.51 -0.26 -0.55 8.40 8.15 2dfpA1 ALA 477 HA -0.27 -0.01 0.26 -0.75 4.34 3.56 2dfpA1 ALA 477 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 2dfpA1 LYS 478 H -0.09 0.46 -0.25 -0.55 8.42 7.98 2dfpA1 LYS 478 HA -0.07 0.03 0.49 -0.75 4.32 4.02 2dfpA1 LYS 478 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.91 2dfpA1 LYS 478 HB3 -0.06 0.10 0.20 -0.04 1.79 1.99 2dfpA1 LYS 478 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2dfpA1 LYS 478 HG3 -0.03 -0.07 0.11 -0.04 1.46 1.43 2dfpA1 LYS 478 HD2 -0.01 0.01 0.06 -0.04 1.69 1.72 2dfpA1 LYS 478 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2dfpA1 LYS 478 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dfpA1 LYS 478 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 2dfpA1 THR 479 H -0.16 0.40 -0.12 -0.55 8.28 7.85 2dfpA1 THR 479 HA -0.10 0.23 1.09 -0.75 4.39 4.86 2dfpA1 THR 479 HB -0.07 -0.08 0.08 -0.04 4.32 4.21 2dfpA1 THR 479 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.99 2dfpA1 GLY 480 H -0.42 0.68 0.14 -0.55 8.43 8.29 2dfpA1 GLY 480 HA2 -0.75 0.03 0.30 -0.51 4.01 3.08 2dfpA1 GLY 480 HA3 -0.19 0.12 0.70 -0.51 4.01 4.13 2dfpA1 ASN 481 H -0.15 0.26 -0.12 -0.55 8.53 7.98 2dfpA1 ASN 481 HA -0.34 0.12 0.60 -0.75 4.76 4.39 2dfpA1 ASN 481 HB2 0.00 0.09 -0.21 -0.04 2.88 2.72 2dfpA1 ASN 481 HB3 -0.07 0.05 -0.04 -0.04 2.79 2.69 2dfpA1 ASN 481 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 2dfpA1 ASN 481 HD22 0.03 0.03 -0.05 -0.04 7.74 7.70 2dfpA1 PRO 482 HA -0.03 0.16 0.58 -0.51 4.44 4.64 2dfpA1 PRO 482 HB2 -0.12 -0.07 0.06 -0.04 2.28 2.11 2dfpA1 PRO 482 HB3 -0.48 0.04 0.01 -0.04 2.02 1.56 2dfpA1 PRO 482 HG2 -0.59 0.00 -0.04 -0.04 2.03 1.36 2dfpA1 PRO 482 HG3 -1.82 -0.00 -0.02 -0.04 2.03 0.15 2dfpA1 PRO 482 HD2 -1.23 0.10 0.13 -0.04 3.68 2.65 2dfpA1 PRO 482 HD3 -1.95 0.16 0.05 -0.04 3.65 1.87 2dfpA1 ASN 483 H -0.16 0.07 -0.31 -0.55 8.53 7.58 2dfpA1 ASN 483 HA 0.17 0.08 0.64 -0.75 4.76 4.90 2dfpA1 ASN 483 HB2 0.02 0.03 -0.10 -0.04 2.88 2.79 2dfpA1 ASN 483 HB3 0.09 0.08 -0.11 -0.04 2.79 2.81 2dfpA1 ASN 483 HD21 0.10 0.46 0.09 -0.04 7.03 7.65 2dfpA1 ASN 483 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 2dfpA1 GLU 484 H 0.13 0.07 0.09 -0.55 8.60 8.34 2dfpA1 GLU 484 HA 0.05 0.19 0.48 -0.75 4.29 4.25 2dfpA1 GLU 484 HB2 0.11 -0.09 0.16 -0.04 2.09 2.23 2dfpA1 GLU 484 HB3 0.08 -0.08 -0.04 -0.04 1.99 1.91 2dfpA1 GLU 484 HG2 0.23 0.09 0.01 -0.04 2.34 2.63 2dfpA1 GLU 484 HG3 0.18 -0.05 0.03 -0.04 2.34 2.45 2dfpA1 PRO 485 HA -0.17 0.09 0.30 -0.51 4.44 4.15 2dfpA1 PRO 485 HB2 -0.24 -0.20 0.14 -0.04 2.28 1.94 2dfpA1 PRO 485 HB3 -0.46 0.05 0.07 -0.04 2.02 1.64 2dfpA1 PRO 485 HG2 -0.04 0.03 0.08 -0.04 2.03 2.07 2dfpA1 PRO 485 HG3 -0.08 0.12 0.11 -0.04 2.03 2.13 2dfpA1 PRO 485 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 2dfpA1 PRO 485 HD3 -0.02 0.30 0.26 -0.04 3.65 4.16 2dfpA1 HIS 486 H -0.03 0.07 -0.11 -0.55 8.41 7.79 2dfpA1 HIS 486 HA 0.04 0.29 0.89 -0.75 4.63 5.09 2dfpA1 HIS 486 HB2 0.03 -0.03 0.04 -0.04 3.26 3.26 2dfpA1 HIS 486 HB3 0.03 0.00 0.15 -0.04 3.20 3.34 2dfpA1 HIS 486 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 2dfpA1 HIS 486 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2dfpA1 SER 487 H 0.07 0.38 -0.40 -0.55 8.46 7.96 2dfpA1 SER 487 HA 0.08 0.04 0.40 -0.75 4.49 4.25 2dfpA1 SER 487 HB2 0.09 0.00 0.09 -0.04 3.95 4.08 2dfpA1 SER 487 HB3 0.09 0.21 0.09 -0.04 3.93 4.28 2dfpA1 GLN 488 H 0.06 0.07 0.11 -0.55 8.47 8.16 2dfpA1 GLN 488 HA 0.06 0.31 0.88 -0.75 4.36 4.86 2dfpA1 GLN 488 HB2 0.04 -0.05 0.08 -0.04 2.15 2.17 2dfpA1 GLN 488 HB3 0.04 -0.04 0.19 -0.04 2.02 2.17 2dfpA1 GLN 488 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 2dfpA1 GLN 488 HG3 0.05 0.17 -0.22 -0.04 2.39 2.36 2dfpA1 GLN 488 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.90 2dfpA1 GLN 488 HE22 0.04 0.08 -0.04 -0.04 7.69 7.73 2dfpA1 GLU 489 H 0.08 0.03 -0.13 -0.55 8.60 8.04 2dfpA1 GLU 489 HA 0.06 0.07 0.61 -0.75 4.29 4.28 2dfpA1 GLU 489 HB2 0.13 0.10 -0.04 -0.04 2.09 2.24 2dfpA1 GLU 489 HB3 0.10 -0.03 0.11 -0.04 1.99 2.13 2dfpA1 GLU 489 HG2 0.07 -0.14 0.06 -0.04 2.34 2.29 2dfpA1 GLU 489 HG3 0.07 0.07 0.03 -0.04 2.34 2.46 2dfpA1 SER 490 H 0.09 0.03 0.11 -0.55 8.46 8.15 2dfpA1 SER 490 HA 0.08 0.06 0.37 -0.75 4.49 4.24 2dfpA1 SER 490 HB2 0.10 -0.03 0.01 -0.04 3.95 3.99 2dfpA1 SER 490 HB3 0.06 0.05 0.02 -0.04 3.93 4.02 2dfpA1 LYS 491 H 0.10 0.09 0.09 -0.55 8.42 8.14 2dfpA1 LYS 491 HA 0.18 0.16 0.72 -0.75 4.32 4.63 2dfpA1 LYS 491 HB2 0.10 -0.07 0.06 -0.04 1.87 1.93 2dfpA1 LYS 491 HB3 0.14 0.05 -0.18 -0.04 1.79 1.76 2dfpA1 LYS 491 HG2 0.10 0.06 -0.10 -0.04 1.46 1.47 2dfpA1 LYS 491 HG3 0.09 -0.01 -0.05 -0.04 1.46 1.44 2dfpA1 LYS 491 HD2 0.10 0.00 -0.09 -0.04 1.69 1.66 2dfpA1 LYS 491 HD3 0.14 -0.04 -0.11 -0.04 1.68 1.62 2dfpA1 LYS 491 HE2 0.08 0.01 -0.10 -0.04 2.99 2.94 2dfpA1 LYS 491 HE3 0.06 0.15 -0.10 -0.04 2.99 3.06 2dfpA1 TRP 492 H 0.32 0.17 0.04 -0.55 7.97 7.95 2dfpA1 TRP 492 HA 0.05 0.07 0.53 -0.75 4.62 4.52 2dfpA1 TRP 492 HB2 -0.17 -0.02 0.01 -0.04 3.23 3.01 2dfpA1 TRP 492 HB3 -0.09 -0.03 0.10 -0.04 3.23 3.18 2dfpA1 TRP 492 HD1 0.18 0.24 -0.17 -0.04 7.22 7.42 2dfpA1 TRP 492 HE1 0.25 -0.06 0.05 -0.04 10.20 10.40 2dfpA1 TRP 492 HE3 -1.18 0.02 -0.08 -0.04 7.59 6.31 2dfpA1 TRP 492 HZ2 0.24 -0.07 -0.61 -0.04 7.44 6.96 2dfpA1 TRP 492 HZ3 -0.05 -0.00 -0.11 -0.04 7.13 6.92 2dfpA1 TRP 492 HH2 0.11 -0.04 -0.20 -0.04 7.19 7.02 2dfpA1 PRO 493 HA 0.23 0.07 0.54 -0.51 4.44 4.77 2dfpA1 PRO 493 HB2 0.13 0.13 -0.00 -0.04 2.28 2.49 2dfpA1 PRO 493 HB3 0.13 -0.01 0.05 -0.04 2.02 2.14 2dfpA1 PRO 493 HG2 0.25 0.01 -0.13 -0.04 2.03 2.12 2dfpA1 PRO 493 HG3 0.11 -0.02 0.01 -0.04 2.03 2.09 2dfpA1 PRO 493 HD2 0.29 -0.01 0.15 -0.04 3.68 4.07 2dfpA1 PRO 493 HD3 0.18 0.34 0.16 -0.04 3.65 4.29 2dfpA1 LEU 494 H 0.09 0.05 0.16 -0.55 8.37 8.12 2dfpA1 LEU 494 HA -0.53 0.21 0.60 -0.75 4.35 3.88 2dfpA1 LEU 494 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.71 2dfpA1 LEU 494 HB3 -0.06 -0.10 -0.02 -0.04 1.64 1.43 2dfpA1 LEU 494 HG -0.14 0.01 0.05 -0.04 1.64 1.51 2dfpA1 LEU 494 HD13 -0.54 0.07 0.08 -0.04 0.93 0.50 2dfpA1 LEU 494 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 2dfpA1 PHE 495 H -0.03 0.88 0.42 -0.55 8.34 9.06 2dfpA1 PHE 495 HA 0.07 0.03 0.71 -0.75 4.62 4.68 2dfpA1 PHE 495 HB2 0.12 0.06 0.06 -0.04 3.15 3.34 2dfpA1 PHE 495 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 2dfpA1 PHE 495 HD2 0.09 0.09 -0.28 -0.04 7.28 7.13 2dfpA1 PHE 495 HE2 0.06 -0.00 -0.18 -0.04 7.38 7.21 2dfpA1 PHE 495 HZ 0.04 0.00 -0.14 -0.04 7.32 7.19 2dfpA1 THR 496 H -0.38 -0.03 0.19 -0.55 8.28 7.51 2dfpA1 THR 496 HA -0.06 0.40 1.07 -0.75 4.39 5.04 2dfpA1 THR 496 HB -0.08 0.02 0.13 -0.04 4.32 4.35 2dfpA1 THR 496 HG23 -0.05 0.08 -0.16 -0.04 1.22 1.04 2dfpA1 THR 497 H -0.07 0.27 0.12 -0.55 8.28 8.05 2dfpA1 THR 497 HA -0.04 0.12 0.29 -0.75 4.39 4.01 2dfpA1 THR 497 HB -0.06 -0.08 0.13 -0.04 4.32 4.27 2dfpA1 THR 497 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.07 2dfpA1 LYS 498 H -0.10 0.01 -0.18 -0.55 8.42 7.60 2dfpA1 LYS 498 HA -0.06 0.17 0.51 -0.75 4.32 4.20 2dfpA1 LYS 498 HB2 -0.05 0.02 0.05 -0.04 1.87 1.86 2dfpA1 LYS 498 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.70 2dfpA1 LYS 498 HG2 -0.04 0.01 -0.24 -0.04 1.46 1.16 2dfpA1 LYS 498 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 2dfpA1 LYS 498 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2dfpA1 LYS 498 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 2dfpA1 LYS 498 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2dfpA1 LYS 498 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2dfpA1 GLU 499 H -0.14 -0.03 -0.08 -0.55 8.60 7.80 2dfpA1 GLU 499 HA -0.06 0.22 0.74 -0.75 4.29 4.43 2dfpA1 GLU 499 HB2 -0.10 -0.05 0.02 -0.04 2.09 1.92 2dfpA1 GLU 499 HB3 -0.05 0.03 0.06 -0.04 1.99 2.00 2dfpA1 GLU 499 HG2 -0.07 -0.14 -0.00 -0.04 2.34 2.09 2dfpA1 GLU 499 HG3 -0.05 0.05 0.03 -0.04 2.34 2.32 2dfpA1 GLN 500 H -0.46 0.48 0.00 -0.55 8.47 7.94 2dfpA1 GLN 500 HA -1.47 0.07 0.33 -0.75 4.36 2.54 2dfpA1 GLN 500 HB2 -0.03 0.04 -0.17 -0.04 2.15 1.94 2dfpA1 GLN 500 HB3 0.12 -0.14 0.17 -0.04 2.02 2.13 2dfpA1 GLN 500 HG2 -0.18 -0.00 -0.05 -0.04 2.40 2.13 2dfpA1 GLN 500 HG3 -0.30 0.16 -0.25 -0.04 2.39 1.96 2dfpA1 GLN 500 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.82 2dfpA1 GLN 500 HE22 -0.05 0.26 -0.07 -0.04 7.69 7.79 2dfpA1 LYS 501 H -0.11 -0.04 -0.07 -0.55 8.42 7.64 2dfpA1 LYS 501 HA 0.11 0.32 0.80 -0.75 4.32 4.80 2dfpA1 LYS 501 HB2 0.09 0.08 0.04 -0.04 1.87 2.04 2dfpA1 LYS 501 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 2dfpA1 LYS 501 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.41 2dfpA1 LYS 501 HG3 -0.02 -0.10 -0.12 -0.04 1.46 1.18 2dfpA1 LYS 501 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2dfpA1 LYS 501 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2dfpA1 LYS 501 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 2dfpA1 LYS 501 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2dfpA1 PHE 502 H -0.06 0.50 0.39 -0.55 8.34 8.62 2dfpA1 PHE 502 HA 0.36 0.23 0.66 -0.75 4.62 5.10 2dfpA1 PHE 502 HB2 0.24 0.10 -0.13 -0.04 3.15 3.32 2dfpA1 PHE 502 HB3 0.30 0.01 -0.22 -0.04 3.06 3.11 2dfpA1 PHE 502 HD2 0.20 0.18 -0.30 -0.04 7.28 7.32 2dfpA1 PHE 502 HE2 -0.01 0.01 -0.43 -0.04 7.38 6.91 2dfpA1 PHE 502 HZ -0.25 -0.03 -0.17 -0.04 7.32 6.84 2dfpA1 ILE 503 H 0.17 0.48 0.39 -0.55 8.25 8.74 2dfpA1 ILE 503 HA -0.17 0.32 1.25 -0.75 4.18 4.82 2dfpA1 ILE 503 HB -0.27 0.04 0.16 -0.04 1.89 1.78 2dfpA1 ILE 503 HG12 -1.84 0.06 0.04 -0.04 1.49 -0.29 2dfpA1 ILE 503 HG13 -0.60 -0.15 -0.05 -0.04 1.21 0.36 2dfpA1 ILE 503 HG23 -0.20 -0.00 -0.11 -0.04 0.93 0.57 2dfpA1 ILE 503 HD13 -1.23 0.02 -0.08 -0.04 0.88 -0.45 2dfpA1 ASP 504 H -0.00 0.31 0.32 -0.55 8.40 8.49 2dfpA1 ASP 504 HA 0.42 0.15 0.68 -0.75 4.63 5.13 2dfpA1 ASP 504 HB2 0.10 -0.01 0.07 -0.04 2.71 2.83 2dfpA1 ASP 504 HB3 0.17 -0.08 -0.06 -0.04 2.70 2.69 2dfpA1 LEU 505 H 0.15 0.43 0.25 -0.55 8.37 8.65 2dfpA1 LEU 505 HA 0.01 0.24 0.84 -0.75 4.35 4.68 2dfpA1 LEU 505 HB2 0.20 -0.03 -0.27 -0.04 1.64 1.50 2dfpA1 LEU 505 HB3 0.22 -0.15 0.13 -0.04 1.64 1.80 2dfpA1 LEU 505 HG 0.11 -0.00 -0.07 -0.04 1.64 1.65 2dfpA1 LEU 505 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 2dfpA1 LEU 505 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 2dfpA1 ASN 506 H -0.04 0.39 0.02 -0.55 8.53 8.35 2dfpA1 ASN 506 HA -0.27 0.07 0.38 -0.75 4.76 4.19 2dfpA1 ASN 506 HB2 -0.02 -0.21 0.17 -0.04 2.88 2.78 2dfpA1 ASN 506 HB3 -0.10 0.02 -0.11 -0.04 2.79 2.56 2dfpA1 ASN 506 HD21 0.07 0.09 -0.14 -0.04 7.03 7.01 2dfpA1 ASN 506 HD22 0.05 0.00 -0.17 -0.04 7.74 7.58 2dfpA1 THR 507 H -0.10 0.09 0.10 -0.55 8.28 7.82 2dfpA1 THR 507 HA -0.12 0.20 0.54 -0.75 4.39 4.25 2dfpA1 THR 507 HB -0.07 0.02 0.07 -0.04 4.32 4.29 2dfpA1 THR 507 HG23 -0.44 0.00 -0.13 -0.04 1.22 0.61 2dfpA1 GLU 508 H -0.02 -0.05 -0.26 -0.55 8.60 7.73 2dfpA1 GLU 508 HA -0.00 0.19 0.71 -0.75 4.29 4.43 2dfpA1 GLU 508 HB2 0.01 0.02 -0.08 -0.04 2.09 2.00 2dfpA1 GLU 508 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 2dfpA1 GLU 508 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2dfpA1 GLU 508 HG3 0.02 -0.21 -0.07 -0.04 2.34 2.03 2dfpA1 PRO 509 HA 0.01 -0.00 0.40 -0.51 4.44 4.34 2dfpA1 PRO 509 HB2 0.00 0.06 0.05 -0.04 2.28 2.34 2dfpA1 PRO 509 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dfpA1 PRO 509 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2dfpA1 PRO 509 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 2dfpA1 PRO 509 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 2dfpA1 PRO 509 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 2dfpA1 MET 510 H 0.02 0.04 0.16 -0.55 8.47 8.14 2dfpA1 MET 510 HA -0.01 0.03 0.35 -0.75 4.52 4.13 2dfpA1 MET 510 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2dfpA1 MET 510 HB3 0.03 -0.07 0.07 -0.04 2.03 2.02 2dfpA1 MET 510 HG2 -0.04 -0.04 -0.48 -0.04 2.63 2.04 2dfpA1 MET 510 HG3 -0.08 -0.01 -0.05 -0.04 2.56 2.38 2dfpA1 MET 510 HE3 0.09 -0.00 -0.14 -0.04 2.10 2.01 2dfpA1 LYS 511 H -0.09 0.17 0.23 -0.55 8.42 8.17 2dfpA1 LYS 511 HA -0.15 0.12 0.76 -0.75 4.32 4.30 2dfpA1 LYS 511 HB2 -0.07 0.15 -0.17 -0.04 1.87 1.73 2dfpA1 LYS 511 HB3 -0.15 -0.12 0.05 -0.04 1.79 1.54 2dfpA1 LYS 511 HG2 -0.57 0.05 -0.10 -0.04 1.46 0.80 2dfpA1 LYS 511 HG3 -0.18 0.02 0.09 -0.04 1.46 1.36 2dfpA1 LYS 511 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 2dfpA1 LYS 511 HD3 0.08 -0.07 -0.04 -0.04 1.68 1.61 2dfpA1 LYS 511 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2dfpA1 LYS 511 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2dfpA1 VAL 512 H -0.24 0.17 0.18 -0.55 8.24 7.80 2dfpA1 VAL 512 HA -0.29 0.30 1.05 -0.75 4.13 4.44 2dfpA1 VAL 512 HB -0.12 -0.06 0.15 -0.04 2.12 2.05 2dfpA1 VAL 512 HG13 -0.06 0.02 0.00 -0.04 0.97 0.89 2dfpA1 VAL 512 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 2dfpA1 HIS 513 H -0.55 0.65 0.38 -0.55 8.41 8.35 2dfpA1 HIS 513 HA -0.22 0.18 0.81 -0.75 4.63 4.64 2dfpA1 HIS 513 HB2 -1.67 -0.03 -0.12 -0.04 3.26 1.41 2dfpA1 HIS 513 HB3 -0.28 -0.03 0.10 -0.04 3.20 2.95 2dfpA1 HIS 513 HD2 -0.35 -0.01 -0.25 -0.04 6.97 6.32 2dfpA1 HIS 513 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.57 2dfpA1 GLN 514 H 0.05 0.21 0.16 -0.55 8.47 8.35 2dfpA1 GLN 514 HA 0.18 0.35 0.84 -0.75 4.36 4.98 2dfpA1 GLN 514 HB2 0.05 -0.09 0.02 -0.04 2.15 2.09 2dfpA1 GLN 514 HB3 0.07 0.11 0.02 -0.04 2.02 2.18 2dfpA1 GLN 514 HG2 0.02 0.17 -0.13 -0.04 2.40 2.42 2dfpA1 GLN 514 HG3 -0.01 -0.11 -0.67 -0.04 2.39 1.56 2dfpA1 GLN 514 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2dfpA1 GLN 514 HE22 -0.02 0.11 0.05 -0.04 7.69 7.79 2dfpA1 ARG 515 H 0.24 0.52 0.19 -0.55 8.46 8.85 2dfpA1 ARG 515 HA 0.21 0.09 0.33 -0.75 4.34 4.21 2dfpA1 ARG 515 HB2 0.12 0.01 0.10 -0.04 1.90 2.09 2dfpA1 ARG 515 HB3 0.12 -0.04 0.07 -0.04 1.80 1.90 2dfpA1 ARG 515 HG2 0.09 0.12 -0.02 -0.04 1.67 1.81 2dfpA1 ARG 515 HG3 0.09 -0.05 -0.29 -0.04 1.67 1.37 2dfpA1 ARG 515 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 2dfpA1 ARG 515 HD3 0.07 -0.08 -0.04 -0.04 3.22 3.13 2dfpA1 LEU 516 H 0.16 0.20 -0.08 -0.55 8.37 8.10 2dfpA1 LEU 516 HA -0.12 -0.02 0.31 -0.75 4.35 3.76 2dfpA1 LEU 516 HB2 -1.59 0.05 -0.06 -0.04 1.64 -0.00 2dfpA1 LEU 516 HB3 -0.25 0.03 0.04 -0.04 1.64 1.42 2dfpA1 LEU 516 HG -0.17 0.00 -0.14 -0.04 1.64 1.29 2dfpA1 LEU 516 HD13 -0.22 -0.00 -0.22 -0.04 0.93 0.45 2dfpA1 LEU 516 HD23 -0.64 0.00 -0.14 -0.04 0.89 0.06 2dfpA1 ARG 517 H -0.03 0.13 0.20 -0.55 8.46 8.21 2dfpA1 ARG 517 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 2dfpA1 ARG 517 HB2 0.08 0.11 -0.18 -0.04 1.90 1.87 2dfpA1 ARG 517 HB3 0.14 -0.09 0.18 -0.04 1.80 1.99 2dfpA1 ARG 517 HG2 0.04 0.02 0.09 -0.04 1.67 1.78 2dfpA1 ARG 517 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 2dfpA1 ARG 517 HD2 0.17 0.04 0.01 -0.04 3.22 3.40 2dfpA1 ARG 517 HD3 0.19 -0.00 -0.03 -0.04 3.22 3.33 2dfpA1 VAL 518 H 0.09 0.49 -0.25 -0.55 8.24 8.02 2dfpA1 VAL 518 HA 0.12 0.12 0.15 -0.75 4.13 3.77 2dfpA1 VAL 518 HB 0.08 -0.00 -0.25 -0.04 2.12 1.91 2dfpA1 VAL 518 HG13 0.10 0.01 -0.06 -0.04 0.97 0.99 2dfpA1 VAL 518 HG23 0.08 0.09 0.09 -0.04 0.95 1.17 2dfpA1 GLN 519 H 0.07 0.11 -0.12 -0.55 8.47 7.98 2dfpA1 GLN 519 HA 0.06 0.09 0.41 -0.75 4.36 4.17 2dfpA1 GLN 519 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 2dfpA1 GLN 519 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 2dfpA1 GLN 519 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 2dfpA1 GLN 519 HG3 -0.03 0.03 -0.04 -0.04 2.39 2.32 2dfpA1 GLN 519 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 2dfpA1 GLN 519 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2dfpA1 MET 520 H 0.11 0.07 -0.17 -0.55 8.47 7.94 2dfpA1 MET 520 HA 0.15 0.09 0.43 -0.75 4.52 4.44 2dfpA1 MET 520 HB2 0.29 0.06 0.10 -0.04 2.15 2.56 2dfpA1 MET 520 HB3 0.58 0.01 0.00 -0.04 2.03 2.58 2dfpA1 MET 520 HG2 0.08 -0.07 0.04 -0.04 2.63 2.64 2dfpA1 MET 520 HG3 0.25 0.02 0.00 -0.04 2.56 2.79 2dfpA1 MET 520 HE3 -0.46 0.02 -0.00 -0.04 2.10 1.62 2dfpA1 CYS 521 H 0.24 0.68 -0.02 -0.55 8.50 8.85 2dfpA1 CYS 521 HA 0.47 -0.01 0.48 -0.75 4.58 4.77 2dfpA1 CYS 521 HB2 0.19 0.11 0.03 -0.04 2.97 3.26 2dfpA1 CYS 521 HB3 0.21 0.01 0.03 -0.04 2.97 3.18 2dfpA1 VAL 522 H 0.20 0.68 -0.20 -0.55 8.24 8.36 2dfpA1 VAL 522 HA 0.16 0.07 0.46 -0.75 4.13 4.05 2dfpA1 VAL 522 HB 0.13 0.16 0.14 -0.04 2.12 2.51 2dfpA1 VAL 522 HG13 0.10 -0.03 -0.09 -0.04 0.97 0.92 2dfpA1 VAL 522 HG23 0.11 0.01 -0.00 -0.04 0.95 1.02 2dfpA1 PHE 523 H 0.31 0.36 -0.25 -0.55 8.34 8.21 2dfpA1 PHE 523 HA 0.11 -0.05 0.57 -0.75 4.62 4.50 2dfpA1 PHE 523 HB2 -0.06 -0.00 0.13 -0.04 3.15 3.18 2dfpA1 PHE 523 HB3 -0.06 0.22 0.27 -0.04 3.06 3.45 2dfpA1 PHE 523 HD2 -0.66 0.02 -0.04 -0.04 7.28 6.56 2dfpA1 PHE 523 HE2 -0.97 -0.00 -0.10 -0.04 7.38 6.27 2dfpA1 PHE 523 HZ -0.33 -0.02 -0.25 -0.04 7.32 6.69 2dfpA1 TRP 524 H 0.48 0.52 0.04 -0.55 7.97 8.47 2dfpA1 TRP 524 HA -0.18 0.05 0.53 -0.75 4.62 4.27 2dfpA1 TRP 524 HB2 0.20 -0.01 0.02 -0.04 3.23 3.40 2dfpA1 TRP 524 HB3 0.17 0.05 -0.02 -0.04 3.23 3.38 2dfpA1 TRP 524 HD1 0.39 0.06 -0.20 -0.04 7.22 7.42 2dfpA1 TRP 524 HE1 0.54 -0.04 -0.04 -0.04 10.20 10.61 2dfpA1 TRP 524 HE3 0.00 0.03 0.02 -0.04 7.59 7.61 2dfpA1 TRP 524 HZ2 0.04 -0.04 0.02 -0.04 7.44 7.42 2dfpA1 TRP 524 HZ3 -0.49 0.03 -0.02 -0.04 7.13 6.61 2dfpA1 TRP 524 HH2 -0.05 0.02 -0.06 -0.04 7.19 7.06 2dfpA1 ASN 525 H 0.23 0.57 -0.19 -0.55 8.53 8.60 2dfpA1 ASN 525 HA 0.05 0.18 0.78 -0.75 4.76 5.02 2dfpA1 ASN 525 HB2 0.16 0.12 0.07 -0.04 2.88 3.19 2dfpA1 ASN 525 HB3 0.06 -0.04 0.04 -0.04 2.79 2.81 2dfpA1 ASN 525 HD21 0.19 0.28 0.02 -0.04 7.03 7.49 2dfpA1 ASN 525 HD22 0.21 -0.03 -0.07 -0.04 7.74 7.80 2dfpA1 GLN 526 H 0.08 0.28 -0.20 -0.55 8.47 8.08 2dfpA1 GLN 526 HA 0.03 0.23 1.07 -0.75 4.36 4.93 2dfpA1 GLN 526 HB2 0.11 0.05 0.22 -0.04 2.15 2.49 2dfpA1 GLN 526 HB3 0.08 -0.05 0.06 -0.04 2.02 2.07 2dfpA1 GLN 526 HG2 0.12 -0.04 -0.08 -0.04 2.40 2.35 2dfpA1 GLN 526 HG3 0.10 -0.04 -0.02 -0.04 2.39 2.39 2dfpA1 GLN 526 HE21 0.16 0.02 -0.09 -0.04 6.97 7.02 2dfpA1 GLN 526 HE22 0.16 -0.06 -0.16 -0.04 7.69 7.59 2dfpA1 PHE 527 H 0.13 0.42 0.28 -0.55 8.34 8.62 2dfpA1 PHE 527 HA -0.07 0.03 0.40 -0.75 4.62 4.23 2dfpA1 PHE 527 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.22 2dfpA1 PHE 527 HB3 -0.16 0.02 0.29 -0.04 3.06 3.17 2dfpA1 PHE 527 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.18 2dfpA1 PHE 527 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.34 2dfpA1 PHE 527 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2dfpA1 LEU 528 H -0.57 0.75 0.19 -0.55 8.37 8.19 2dfpA1 LEU 528 HA -0.67 -0.08 0.36 -0.75 4.35 3.20 2dfpA1 LEU 528 HB2 -1.37 -0.03 0.07 -0.04 1.64 0.27 2dfpA1 LEU 528 HB3 -0.44 0.17 0.07 -0.04 1.64 1.40 2dfpA1 LEU 528 HG -0.23 -0.02 -0.21 -0.04 1.64 1.14 2dfpA1 LEU 528 HD13 -0.26 -0.04 0.05 -0.04 0.93 0.64 2dfpA1 LEU 528 HD23 -0.25 0.01 -0.05 -0.04 0.89 0.57 2dfpA1 PRO 529 HA -0.12 0.02 0.46 -0.51 4.44 4.29 2dfpA1 PRO 529 HB2 -0.08 0.09 -0.07 -0.04 2.28 2.17 2dfpA1 PRO 529 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.89 2dfpA1 PRO 529 HG2 -0.04 0.15 -0.19 -0.04 2.03 1.91 2dfpA1 PRO 529 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.95 2dfpA1 PRO 529 HD2 -0.14 0.05 -0.85 -0.04 3.68 2.70 2dfpA1 PRO 529 HD3 -0.17 0.15 -0.13 -0.04 3.65 3.46 2dfpA1 LYS 530 H -0.18 0.49 -0.11 -0.55 8.42 8.06 2dfpA1 LYS 530 HA -0.10 0.01 0.46 -0.75 4.32 3.93 2dfpA1 LYS 530 HB2 -0.08 0.12 0.16 -0.04 1.87 2.03 2dfpA1 LYS 530 HB3 -0.20 0.05 0.17 -0.04 1.79 1.77 2dfpA1 LYS 530 HG2 -0.07 -0.05 -0.08 -0.04 1.46 1.22 2dfpA1 LYS 530 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 2dfpA1 LYS 530 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 2dfpA1 LYS 530 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2dfpA1 LYS 530 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2dfpA1 LYS 530 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2dfpA1 LEU 531 H -0.49 0.67 -0.15 -0.55 8.37 7.86 2dfpA1 LEU 531 HA -0.25 -0.03 0.32 -0.75 4.35 3.63 2dfpA1 LEU 531 HB2 -0.88 -0.03 0.04 -0.04 1.64 0.73 2dfpA1 LEU 531 HB3 -0.54 0.24 0.20 -0.04 1.64 1.49 2dfpA1 LEU 531 HG -0.25 -0.01 -0.05 -0.04 1.64 1.29 2dfpA1 LEU 531 HD13 -0.10 -0.04 -0.29 -0.04 0.93 0.45 2dfpA1 LEU 531 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.65 2dfpA1 LEU 532 H -0.20 0.58 -0.06 -0.55 8.37 8.15 2dfpA1 LEU 532 HA -0.09 -0.06 0.48 -0.75 4.35 3.93 2dfpA1 LEU 532 HB2 -0.10 0.10 0.13 -0.04 1.64 1.73 2dfpA1 LEU 532 HB3 -0.06 0.02 0.07 -0.04 1.64 1.63 2dfpA1 LEU 532 HG -0.14 0.11 0.09 -0.04 1.64 1.65 2dfpA1 LEU 532 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.78 2dfpA1 LEU 532 HD23 -0.06 -0.01 0.09 -0.04 0.89 0.88 2dfpA1 ASN 533 H -0.10 0.68 -0.11 -0.55 8.53 8.45 2dfpA1 ASN 533 HA -0.06 0.02 0.48 -0.75 4.76 4.45 2dfpA1 ASN 533 HB2 -0.06 0.01 0.09 -0.04 2.88 2.88 2dfpA1 ASN 533 HB3 -0.06 0.04 0.14 -0.04 2.79 2.86 2dfpA1 ASN 533 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.92 2dfpA1 ASN 533 HD22 -0.04 0.00 0.04 -0.04 7.74 7.70 2dfpA1 ALA 534 H -0.08 0.58 -0.12 -0.55 8.40 8.23 2dfpA1 ALA 534 HA -0.04 0.01 0.42 -0.75 4.34 3.98 2dfpA1 ALA 534 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.38 2dfpA1 THR 535 H -0.07 0.64 -0.04 -0.55 8.28 8.27 2dfpA1 THR 535 HA -0.03 0.08 0.37 -0.75 4.39 4.06 2dfpA1 THR 535 HB -0.03 -0.10 0.08 -0.04 4.32 4.23 2dfpA1 THR 535 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14