============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 15 0.840 43.901 45.405 100.547 -99.200 -91.000 PHE 16 1.000 41.477 47.462 92.792 -99.200 -91.000 TYR 30 0.840 47.924 35.142 86.088 -99.200 -91.000 PHE 38 1.000 45.446 43.386 90.114 -99.200 -91.000 PHE 59 1.000 48.666 20.660 108.827 -99.200 -91.000 PHE 61 1.000 51.910 24.295 105.223 -99.200 -91.000 TYR 68 0.840 54.996 34.387 101.850 -99.200 -91.000 TRP 70 1.040 54.771 36.045 90.992 -99.200 -91.000 TRP6 70 1.020 53.057 37.660 91.133 -99.200 -91.000 HIS 81 0.900 39.433 32.254 100.033 -99.200 -91.000 TRP 85 1.040 34.219 27.352 102.062 -99.200 -91.000 TRP6 85 1.020 35.498 27.330 100.072 -99.200 -91.000 HIS 86 0.900 29.979 25.394 102.672 -99.200 -91.000 TRP 92 1.040 42.101 14.528 105.352 -99.200 -91.000 TRP6 92 1.020 41.783 15.691 107.384 -99.200 -91.000 HIS 108 0.900 43.635 22.946 107.335 -99.200 -91.000 HIS 115 0.900 54.721 26.751 105.694 -99.200 -91.000 TYR 116 0.840 51.634 30.051 104.274 -99.200 -91.000 TRP 123 1.040 45.959 33.423 107.835 -99.200 -91.000 TRP6 123 1.020 45.811 31.665 106.257 -99.200 -91.000 PHE 130 1.000 25.656 33.685 109.518 -99.200 -91.000 TRP 150 1.040 30.769 26.159 112.989 -99.200 -91.000 TRP6 150 1.020 32.070 26.714 111.078 -99.200 -91.000 PHE 155 1.000 36.658 34.501 113.144 -99.200 -91.000 TYR 169 0.840 31.459 34.933 108.281 -99.200 -91.000 TYR 172 0.840 27.730 33.035 98.744 -99.200 -91.000 TRP 177 1.040 20.754 47.161 106.700 -99.200 -91.000 TRP6 177 1.020 22.350 46.261 108.208 -99.200 -91.000 TRP 179 1.040 19.671 40.705 99.789 -99.200 -91.000 TRP6 179 1.020 21.693 40.658 98.555 -99.200 -91.000 TYR 186 0.840 25.089 45.017 112.796 -99.200 -91.000 PHE 192 1.000 31.651 35.364 116.729 -99.200 -91.000 PHE 204 1.000 30.901 43.334 104.110 -99.200 -91.000 HIS 207 0.900 32.373 36.304 94.076 -99.200 -91.000 PHE 208 1.000 28.308 43.671 94.356 -99.200 -91.000 TYR 214 0.840 26.752 49.051 94.201 -99.200 -91.000 PHE 218 1.000 29.350 46.697 99.531 -99.200 -91.000 PHE 225 1.000 28.480 43.588 108.771 -99.200 -91.000 TYR 247 0.840 34.588 46.090 88.279 -99.200 -91.000 TRP 266 1.040 37.799 34.885 93.195 -99.200 -91.000 TRP6 266 1.020 39.240 34.965 95.073 -99.200 -91.000 TRP 274 1.040 34.333 33.028 90.143 -99.200 -91.000 TRP6 274 1.020 32.659 32.201 91.594 -99.200 -91.000 PHE 283 1.000 44.199 44.736 83.707 -99.200 -91.000 TYR 293 0.840 43.453 49.869 84.640 -99.200 -91.000 TYR 331 0.840 31.283 71.007 59.768 -99.200 -91.000 HIS 334 0.900 27.159 71.444 63.745 -99.200 -91.000 TRP 341 1.040 30.151 61.549 69.043 -99.200 -91.000 TRP6 341 1.020 30.507 59.650 67.684 -99.200 -91.000 TYR 343 0.840 33.054 55.899 77.928 -99.200 -91.000 TYR 352 0.840 23.697 59.272 63.581 -99.200 -91.000 TYR 371 0.840 30.001 47.189 61.289 -99.200 -91.000 TRP 374 1.040 30.375 44.211 66.450 -99.200 -91.000 TRP6 374 1.020 31.681 42.347 67.084 -99.200 -91.000 TRP 381 1.040 35.963 53.638 71.190 -99.200 -91.000 TRP6 381 1.020 37.875 53.862 69.804 -99.200 -91.000 TYR 414 0.840 50.592 57.531 64.213 -99.200 -91.000 TRP 424 1.040 40.259 63.274 71.335 -99.200 -91.000 TRP6 424 1.020 39.651 64.053 69.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyfB1 ALA 501 HA -0.00 -0.04 0.20 -0.75 4.34 3.74 1xyfB1 ALA 501 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 1xyfB1 GLU 502 H -0.01 0.13 0.03 -0.55 8.60 8.20 1xyfB1 GLU 502 HA -0.02 0.16 0.30 -0.75 4.29 3.99 1xyfB1 GLU 502 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 1xyfB1 GLU 502 HB3 -0.01 0.08 0.11 -0.04 1.99 2.13 1xyfB1 GLU 502 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.28 1xyfB1 GLU 502 HG3 -0.01 -0.04 -0.15 -0.04 2.34 2.10 1xyfB1 SER 503 H -0.01 0.16 -0.75 -0.55 8.46 7.32 1xyfB1 SER 503 HA 0.01 0.22 1.03 -0.75 4.49 4.99 1xyfB1 SER 503 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1xyfB1 SER 503 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.80 1xyfB1 THR 504 H -0.01 0.37 0.08 -0.55 8.28 8.17 1xyfB1 THR 504 HA 0.05 0.17 0.91 -0.75 4.39 4.77 1xyfB1 THR 504 HB -0.04 0.00 0.18 -0.04 4.32 4.42 1xyfB1 THR 504 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 1xyfB1 LEU 505 H -0.11 0.15 0.19 -0.55 8.37 8.05 1xyfB1 LEU 505 HA -0.30 0.05 0.37 -0.75 4.35 3.72 1xyfB1 LEU 505 HB2 -0.36 0.25 0.22 -0.04 1.64 1.71 1xyfB1 LEU 505 HB3 -0.89 -0.02 0.04 -0.04 1.64 0.73 1xyfB1 LEU 505 HG -0.33 -0.02 0.10 -0.04 1.64 1.35 1xyfB1 LEU 505 HD13 -0.31 -0.01 -0.01 -0.04 0.93 0.56 1xyfB1 LEU 505 HD23 -0.89 0.00 -0.03 -0.04 0.89 -0.07 1xyfB1 GLY 506 H -0.05 0.49 0.05 -0.55 8.43 8.37 1xyfB1 GLY 506 HA2 0.20 -0.07 0.48 -0.51 4.01 4.11 1xyfB1 GLY 506 HA3 0.10 0.11 0.25 -0.51 4.01 3.96 1xyfB1 ALA 507 H 0.00 0.07 -0.16 -0.55 8.40 7.77 1xyfB1 ALA 507 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1xyfB1 ALA 507 HB3 -0.00 0.09 0.16 -0.04 1.41 1.61 1xyfB1 ALA 508 H -0.02 0.45 -0.27 -0.55 8.40 8.01 1xyfB1 ALA 508 HA -0.01 0.03 0.34 -0.75 4.34 3.95 1xyfB1 ALA 508 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 1xyfB1 ALA 509 H 0.04 0.46 -0.20 -0.55 8.40 8.15 1xyfB1 ALA 509 HA 0.06 0.04 0.40 -0.75 4.34 4.08 1xyfB1 ALA 509 HB3 0.17 -0.01 -0.18 -0.04 1.41 1.35 1xyfB1 ALA 510 H 0.06 0.46 -0.20 -0.55 8.40 8.17 1xyfB1 ALA 510 HA 0.05 0.15 0.44 -0.75 4.34 4.23 1xyfB1 ALA 510 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1xyfB1 GLN 511 H 0.02 0.35 -0.77 -0.55 8.47 7.53 1xyfB1 GLN 511 HA 0.01 0.02 0.55 -0.75 4.36 4.19 1xyfB1 GLN 511 HB2 0.01 0.28 0.04 -0.04 2.15 2.43 1xyfB1 GLN 511 HB3 0.00 -0.09 0.10 -0.04 2.02 2.00 1xyfB1 GLN 511 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 1xyfB1 GLN 511 HG3 0.00 0.24 0.04 -0.04 2.39 2.64 1xyfB1 GLN 511 HE21 -0.00 -0.12 0.02 -0.04 6.97 6.83 1xyfB1 GLN 511 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1xyfB1 SER 512 H 0.02 0.49 -0.29 -0.55 8.46 8.13 1xyfB1 SER 512 HA 0.01 0.14 0.72 -0.75 4.49 4.61 1xyfB1 SER 512 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 1xyfB1 SER 512 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 1xyfB1 GLY 513 H 0.02 0.33 -0.26 -0.55 8.43 7.98 1xyfB1 GLY 513 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1xyfB1 GLY 513 HA3 0.02 0.03 0.43 -0.51 4.01 3.98 1xyfB1 ARG 514 H 0.02 0.28 -0.26 -0.55 8.46 7.95 1xyfB1 ARG 514 HA -0.03 0.32 0.85 -0.75 4.34 4.73 1xyfB1 ARG 514 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.80 1xyfB1 ARG 514 HB3 -0.15 -0.16 0.09 -0.04 1.80 1.54 1xyfB1 ARG 514 HG2 -0.08 0.17 -0.15 -0.04 1.67 1.58 1xyfB1 ARG 514 HG3 -0.02 0.13 -0.26 -0.04 1.67 1.47 1xyfB1 ARG 514 HD2 -0.02 -0.07 -0.10 -0.04 3.22 3.00 1xyfB1 ARG 514 HD3 -0.06 -0.23 -0.21 -0.04 3.22 2.67 1xyfB1 TYR 515 H -0.46 0.27 0.35 -0.55 8.29 7.90 1xyfB1 TYR 515 HA 0.10 0.26 0.81 -0.75 4.56 4.98 1xyfB1 TYR 515 HB2 0.08 -0.11 -0.07 -0.04 3.06 2.92 1xyfB1 TYR 515 HB3 0.05 0.13 -0.10 -0.04 2.98 3.02 1xyfB1 TYR 515 HD2 0.03 0.05 -0.34 -0.04 7.15 6.84 1xyfB1 TYR 515 HE2 -0.01 -0.01 -0.38 -0.04 6.85 6.41 1xyfB1 PHE 516 H 0.41 0.20 0.11 -0.55 8.34 8.50 1xyfB1 PHE 516 HA 0.23 0.27 0.81 -0.75 4.62 5.18 1xyfB1 PHE 516 HB2 0.11 0.12 -0.16 -0.04 3.15 3.17 1xyfB1 PHE 516 HB3 0.19 -0.07 -0.01 -0.04 3.06 3.13 1xyfB1 PHE 516 HD2 0.31 0.05 -0.08 -0.04 7.28 7.53 1xyfB1 PHE 516 HE2 0.23 -0.04 -0.05 -0.04 7.38 7.48 1xyfB1 PHE 516 HZ 0.17 -0.08 -0.09 -0.04 7.32 7.29 1xyfB1 GLY 517 H 0.11 0.63 0.34 -0.55 8.43 8.96 1xyfB1 GLY 517 HA2 0.30 0.10 1.16 -0.51 4.01 5.06 1xyfB1 GLY 517 HA3 0.09 0.03 0.36 -0.51 4.01 3.98 1xyfB1 THR 518 H -0.16 0.55 0.37 -0.55 8.28 8.49 1xyfB1 THR 518 HA -0.26 0.33 0.80 -0.75 4.39 4.51 1xyfB1 THR 518 HB -2.07 0.05 -0.24 -0.04 4.32 2.02 1xyfB1 THR 518 HG23 -0.46 0.00 -0.24 -0.04 1.22 0.48 1xyfB1 ALA 519 H -0.35 0.03 0.24 -0.55 8.40 7.78 1xyfB1 ALA 519 HA -0.41 0.29 0.83 -0.75 4.34 4.29 1xyfB1 ALA 519 HB3 -1.33 -0.02 -0.03 -0.04 1.41 -0.00 1xyfB1 ILE 520 H -0.24 0.77 0.36 -0.55 8.25 8.59 1xyfB1 ILE 520 HA -0.10 0.12 0.84 -0.75 4.18 4.28 1xyfB1 ILE 520 HB -0.11 0.02 0.05 -0.04 1.89 1.80 1xyfB1 ILE 520 HG12 -0.13 0.00 -0.30 -0.04 1.49 1.01 1xyfB1 ILE 520 HG13 -0.06 0.11 -0.13 -0.04 1.21 1.09 1xyfB1 ILE 520 HG23 -0.27 -0.02 -0.25 -0.04 0.93 0.35 1xyfB1 ILE 520 HD13 -0.35 0.02 -0.11 -0.04 0.88 0.40 1xyfB1 ALA 521 H -0.05 0.26 0.12 -0.55 8.40 8.18 1xyfB1 ALA 521 HA -0.12 0.03 0.90 -0.75 4.34 4.39 1xyfB1 ALA 521 HB3 -0.18 0.03 0.10 -0.04 1.41 1.32 1xyfB1 SER 522 H -0.08 0.15 0.12 -0.55 8.46 8.11 1xyfB1 SER 522 HA -0.13 0.16 0.45 -0.75 4.49 4.22 1xyfB1 SER 522 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 1xyfB1 SER 522 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 1xyfB1 GLY 523 H -0.11 0.04 -0.19 -0.55 8.43 7.63 1xyfB1 GLY 523 HA2 -0.08 0.14 0.38 -0.51 4.01 3.94 1xyfB1 GLY 523 HA3 -0.10 0.05 0.28 -0.51 4.01 3.73 1xyfB1 LYS 524 H -0.29 0.32 -0.55 -0.55 8.42 7.34 1xyfB1 LYS 524 HA -0.29 0.19 0.77 -0.75 4.32 4.24 1xyfB1 LYS 524 HB2 -1.17 0.09 0.08 -0.04 1.87 0.83 1xyfB1 LYS 524 HB3 -1.19 -0.03 0.16 -0.04 1.79 0.69 1xyfB1 LYS 524 HG2 -0.35 0.06 -0.06 -0.04 1.46 1.07 1xyfB1 LYS 524 HG3 -0.34 -0.12 -0.13 -0.04 1.46 0.83 1xyfB1 LYS 524 HD2 -0.58 -0.05 0.06 -0.04 1.69 1.08 1xyfB1 LYS 524 HD3 -0.64 -0.02 0.04 -0.04 1.68 1.02 1xyfB1 LYS 524 HE2 -0.17 -0.03 0.00 -0.04 2.99 2.75 1xyfB1 LYS 524 HE3 -0.12 0.03 0.06 -0.04 2.99 2.92 1xyfB1 LEU 525 H -0.21 0.43 -0.19 -0.55 8.37 7.86 1xyfB1 LEU 525 HA -0.18 0.06 0.38 -0.75 4.35 3.86 1xyfB1 LEU 525 HB2 -0.13 0.12 0.09 -0.04 1.64 1.69 1xyfB1 LEU 525 HB3 -0.16 0.05 0.07 -0.04 1.64 1.55 1xyfB1 LEU 525 HG -0.30 -0.04 0.03 -0.04 1.64 1.28 1xyfB1 LEU 525 HD13 -0.17 0.00 -0.05 -0.04 0.93 0.68 1xyfB1 LEU 525 HD23 -1.24 0.00 -0.05 -0.04 0.89 -0.44 1xyfB1 GLY 526 H -0.09 0.13 -0.46 -0.55 8.43 7.45 1xyfB1 GLY 526 HA2 0.00 0.18 0.60 -0.51 4.01 4.29 1xyfB1 GLY 526 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 1xyfB1 ASP 527 H -0.05 0.48 -0.42 -0.55 8.40 7.87 1xyfB1 ASP 527 HA -0.00 0.13 0.77 -0.75 4.63 4.77 1xyfB1 ASP 527 HB2 -0.07 0.04 0.07 -0.04 2.71 2.71 1xyfB1 ASP 527 HB3 -0.07 0.20 0.29 -0.04 2.70 3.07 1xyfB1 SER 528 H 0.03 0.29 0.10 -0.55 8.46 8.33 1xyfB1 SER 528 HA 0.07 0.09 0.28 -0.75 4.49 4.18 1xyfB1 SER 528 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1xyfB1 SER 528 HB3 0.04 0.09 0.06 -0.04 3.93 4.08 1xyfB1 ALA 529 H 0.04 0.06 -0.27 -0.55 8.40 7.68 1xyfB1 ALA 529 HA 0.01 0.14 0.45 -0.75 4.34 4.18 1xyfB1 ALA 529 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1xyfB1 TYR 530 H 0.13 0.12 -0.17 -0.55 8.29 7.82 1xyfB1 TYR 530 HA -0.07 -0.00 0.38 -0.75 4.56 4.11 1xyfB1 TYR 530 HB2 -0.07 -0.09 0.14 -0.04 3.06 3.01 1xyfB1 TYR 530 HB3 -0.09 0.36 0.28 -0.04 2.98 3.49 1xyfB1 TYR 530 HD2 -0.16 0.04 -0.08 -0.04 7.15 6.92 1xyfB1 TYR 530 HE2 -0.27 -0.04 -0.02 -0.04 6.85 6.48 1xyfB1 THR 531 H 0.14 0.54 0.02 -0.55 8.28 8.43 1xyfB1 THR 531 HA -0.06 0.00 0.42 -0.75 4.39 4.00 1xyfB1 THR 531 HB 0.41 0.04 0.03 -0.04 4.32 4.75 1xyfB1 THR 531 HG23 -0.04 0.05 0.02 -0.04 1.22 1.21 1xyfB1 THR 532 H 0.03 0.44 -0.38 -0.55 8.28 7.81 1xyfB1 THR 532 HA 0.04 0.07 0.50 -0.75 4.39 4.25 1xyfB1 THR 532 HB -0.01 0.10 0.19 -0.04 4.32 4.56 1xyfB1 THR 532 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1xyfB1 ILE 533 H -0.11 0.33 -0.15 -0.55 8.25 7.77 1xyfB1 ILE 533 HA -0.20 0.08 0.47 -0.75 4.18 3.78 1xyfB1 ILE 533 HB -0.31 0.08 0.17 -0.04 1.89 1.79 1xyfB1 ILE 533 HG12 -0.30 0.01 0.06 -0.04 1.49 1.22 1xyfB1 ILE 533 HG13 -0.17 0.17 0.14 -0.04 1.21 1.30 1xyfB1 ILE 533 HG23 -0.92 -0.03 -0.14 -0.04 0.93 -0.19 1xyfB1 ILE 533 HD13 -0.34 -0.02 0.02 -0.04 0.88 0.49 1xyfB1 ALA 534 H -0.14 0.44 -0.03 -0.55 8.40 8.12 1xyfB1 ALA 534 HA 0.32 -0.01 0.38 -0.75 4.34 4.28 1xyfB1 ALA 534 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.22 1xyfB1 SER 535 H 0.25 0.61 -0.11 -0.55 8.46 8.67 1xyfB1 SER 535 HA 0.07 0.11 0.41 -0.75 4.49 4.33 1xyfB1 SER 535 HB2 -0.10 0.03 0.08 -0.04 3.95 3.92 1xyfB1 SER 535 HB3 0.03 -0.09 0.10 -0.04 3.93 3.93 1xyfB1 ARG 536 H 0.01 0.19 -0.40 -0.55 8.46 7.71 1xyfB1 ARG 536 HA -0.03 0.11 0.43 -0.75 4.34 4.10 1xyfB1 ARG 536 HB2 -0.03 0.06 0.15 -0.04 1.90 2.04 1xyfB1 ARG 536 HB3 -0.07 0.01 0.20 -0.04 1.80 1.91 1xyfB1 ARG 536 HG2 -0.04 -0.05 -0.16 -0.04 1.67 1.38 1xyfB1 ARG 536 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.62 1xyfB1 ARG 536 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1xyfB1 ARG 536 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 1xyfB1 GLU 537 H -0.14 0.53 0.05 -0.55 8.60 8.50 1xyfB1 GLU 537 HA -0.15 0.06 0.75 -0.75 4.29 4.19 1xyfB1 GLU 537 HB2 -0.95 0.09 0.05 -0.04 2.09 1.23 1xyfB1 GLU 537 HB3 -0.58 -0.17 0.10 -0.04 1.99 1.30 1xyfB1 GLU 537 HG2 -0.17 0.11 0.11 -0.04 2.34 2.35 1xyfB1 GLU 537 HG3 -0.11 -0.07 0.04 -0.04 2.34 2.16 1xyfB1 PHE 538 H 0.07 0.45 -0.04 -0.55 8.34 8.27 1xyfB1 PHE 538 HA 0.18 0.21 1.18 -0.75 4.62 5.43 1xyfB1 PHE 538 HB2 0.12 0.10 0.08 -0.04 3.15 3.40 1xyfB1 PHE 538 HB3 0.15 -0.05 0.22 -0.04 3.06 3.34 1xyfB1 PHE 538 HD2 0.24 0.11 -0.19 -0.04 7.28 7.39 1xyfB1 PHE 538 HE2 0.22 -0.06 -0.12 -0.04 7.38 7.37 1xyfB1 PHE 538 HZ 0.32 -0.05 -0.05 -0.04 7.32 7.51 1xyfB1 ASN 539 H 0.30 0.44 0.37 -0.55 8.53 9.09 1xyfB1 ASN 539 HA 0.08 0.38 0.98 -0.75 4.76 5.45 1xyfB1 ASN 539 HB2 0.06 0.09 0.24 -0.04 2.88 3.24 1xyfB1 ASN 539 HB3 0.08 0.04 -0.05 -0.04 2.79 2.82 1xyfB1 ASN 539 HD21 0.16 0.15 0.12 -0.04 7.03 7.42 1xyfB1 ASN 539 HD22 0.09 0.06 -0.03 -0.04 7.74 7.82 1xyfB1 MET 540 H 0.17 0.23 0.09 -0.55 8.47 8.42 1xyfB1 MET 540 HA -0.09 0.20 0.74 -0.75 4.52 4.62 1xyfB1 MET 540 HB2 -0.31 0.10 -0.29 -0.04 2.15 1.61 1xyfB1 MET 540 HB3 -0.02 -0.13 -0.17 -0.04 2.03 1.66 1xyfB1 MET 540 HG2 -0.93 -0.02 -0.28 -0.04 2.63 1.36 1xyfB1 MET 540 HG3 -0.24 -0.03 -0.39 -0.04 2.56 1.86 1xyfB1 MET 540 HE3 -0.66 0.02 -0.17 -0.04 2.10 1.25 1xyfB1 VAL 541 H -0.08 0.72 0.28 -0.55 8.24 8.61 1xyfB1 VAL 541 HA -0.04 0.22 1.05 -0.75 4.13 4.61 1xyfB1 VAL 541 HB 0.02 0.12 0.03 -0.04 2.12 2.25 1xyfB1 VAL 541 HG13 0.02 -0.04 -0.27 -0.04 0.97 0.64 1xyfB1 VAL 541 HG23 0.22 -0.00 -0.23 -0.04 0.95 0.89 1xyfB1 THR 542 H -0.11 0.57 0.39 -0.55 8.28 8.58 1xyfB1 THR 542 HA -0.08 0.33 0.92 -0.75 4.39 4.81 1xyfB1 THR 542 HB -0.03 -0.11 0.00 -0.04 4.32 4.14 1xyfB1 THR 542 HG23 0.09 0.07 -0.16 -0.04 1.22 1.17 1xyfB1 ALA 543 H -0.05 0.27 0.12 -0.55 8.40 8.20 1xyfB1 ALA 543 HA -0.07 0.16 0.74 -0.75 4.34 4.41 1xyfB1 ALA 543 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 1xyfB1 GLU 544 H -0.16 0.61 0.27 -0.55 8.60 8.78 1xyfB1 GLU 544 HA -0.28 0.15 0.31 -0.75 4.29 3.71 1xyfB1 GLU 544 HB2 -0.43 0.00 -0.16 -0.04 2.09 1.46 1xyfB1 GLU 544 HB3 -0.17 -0.11 0.03 -0.04 1.99 1.70 1xyfB1 GLU 544 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.10 1xyfB1 GLU 544 HG3 -0.68 0.03 -0.03 -0.04 2.34 1.62 1xyfB1 ASN 545 H 0.02 -0.19 -0.01 -0.55 8.53 7.81 1xyfB1 ASN 545 HA 0.18 0.29 0.89 -0.75 4.76 5.37 1xyfB1 ASN 545 HB2 0.04 -0.07 -0.01 -0.04 2.88 2.81 1xyfB1 ASN 545 HB3 0.09 0.03 0.02 -0.04 2.79 2.88 1xyfB1 ASN 545 HD21 0.02 0.07 -0.14 -0.04 7.03 6.94 1xyfB1 ASN 545 HD22 -0.01 -0.10 -0.10 -0.04 7.74 7.50 1xyfB1 GLU 546 H 0.06 -0.12 0.05 -0.55 8.60 8.05 1xyfB1 GLU 546 HA 0.11 0.13 0.27 -0.75 4.29 4.05 1xyfB1 GLU 546 HB2 0.08 0.03 0.01 -0.04 2.09 2.17 1xyfB1 GLU 546 HB3 0.12 -0.01 -0.29 -0.04 1.99 1.77 1xyfB1 GLU 546 HG2 0.05 0.16 -0.05 -0.04 2.34 2.46 1xyfB1 GLU 546 HG3 0.05 0.05 -0.01 -0.04 2.34 2.38 1xyfB1 MET 547 H 0.17 0.13 -0.33 -0.55 8.47 7.90 1xyfB1 MET 547 HA 0.30 0.24 0.94 -0.75 4.52 5.25 1xyfB1 MET 547 HB2 0.16 0.10 0.08 -0.04 2.15 2.44 1xyfB1 MET 547 HB3 0.37 0.00 0.01 -0.04 2.03 2.37 1xyfB1 MET 547 HG2 0.26 0.08 -0.05 -0.04 2.63 2.89 1xyfB1 MET 547 HG3 0.11 -0.19 -0.22 -0.04 2.56 2.22 1xyfB1 MET 547 HE3 -0.22 -0.01 -0.08 -0.04 2.10 1.76 1xyfB1 LYS 548 H 0.20 0.23 -0.16 -0.55 8.42 8.13 1xyfB1 LYS 548 HA 0.22 0.09 0.55 -0.75 4.32 4.42 1xyfB1 LYS 548 HB2 0.17 0.07 0.14 -0.04 1.87 2.21 1xyfB1 LYS 548 HB3 0.22 -0.04 0.13 -0.04 1.79 2.06 1xyfB1 LYS 548 HG2 0.24 -0.01 -0.05 -0.04 1.46 1.59 1xyfB1 LYS 548 HG3 0.23 -0.04 -0.03 -0.04 1.46 1.58 1xyfB1 LYS 548 HD2 0.23 -0.04 0.12 -0.04 1.69 1.96 1xyfB1 LYS 548 HD3 0.42 -0.03 0.02 -0.04 1.68 2.05 1xyfB1 LYS 548 HE2 0.45 -0.06 -0.05 -0.04 2.99 3.29 1xyfB1 LYS 548 HE3 0.36 0.25 0.10 -0.04 2.99 3.67 1xyfB1 ILE 549 H 0.16 0.17 0.16 -0.55 8.25 8.20 1xyfB1 ILE 549 HA 0.09 0.14 0.33 -0.75 4.18 3.99 1xyfB1 ILE 549 HB -0.13 0.03 0.18 -0.04 1.89 1.93 1xyfB1 ILE 549 HG12 -0.07 0.16 0.05 -0.04 1.49 1.59 1xyfB1 ILE 549 HG13 0.14 -0.03 0.08 -0.04 1.21 1.36 1xyfB1 ILE 549 HG23 -0.64 0.00 -0.02 -0.04 0.93 0.23 1xyfB1 ILE 549 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1xyfB1 ASP 550 H -0.01 0.24 -0.03 -0.55 8.40 8.06 1xyfB1 ASP 550 HA -0.03 0.09 0.24 -0.75 4.63 4.18 1xyfB1 ASP 550 HB2 -0.03 -0.03 -0.04 -0.04 2.71 2.57 1xyfB1 ASP 550 HB3 -0.10 0.02 -0.21 -0.04 2.70 2.37 1xyfB1 ALA 551 H 0.09 0.07 -0.46 -0.55 8.40 7.56 1xyfB1 ALA 551 HA 0.06 0.00 0.30 -0.75 4.34 3.95 1xyfB1 ALA 551 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.46 1xyfB1 THR 552 H 0.18 0.38 -0.23 -0.55 8.28 8.07 1xyfB1 THR 552 HA 0.01 0.43 1.02 -0.75 4.39 5.09 1xyfB1 THR 552 HB 0.28 -0.09 0.00 -0.04 4.32 4.47 1xyfB1 THR 552 HG23 0.38 -0.01 -0.02 -0.04 1.22 1.53 1xyfB1 GLU 553 H 0.14 0.53 -0.11 -0.55 8.60 8.61 1xyfB1 GLU 553 HA -0.19 0.28 0.78 -0.75 4.29 4.41 1xyfB1 GLU 553 HB2 0.24 -0.00 -0.11 -0.04 2.09 2.17 1xyfB1 GLU 553 HB3 0.27 -0.04 0.14 -0.04 1.99 2.32 1xyfB1 GLU 553 HG2 -0.22 0.09 -0.11 -0.04 2.34 2.05 1xyfB1 GLU 553 HG3 -1.09 0.03 -0.18 -0.04 2.34 1.06 1xyfB1 PRO 554 HA 0.14 0.02 0.46 -0.51 4.44 4.55 1xyfB1 PRO 554 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.21 1xyfB1 PRO 554 HB3 0.03 -0.05 0.10 -0.04 2.02 2.07 1xyfB1 PRO 554 HG2 -0.03 -0.04 0.01 -0.04 2.03 1.93 1xyfB1 PRO 554 HG3 0.01 0.16 0.03 -0.04 2.03 2.18 1xyfB1 PRO 554 HD2 -0.09 0.37 0.13 -0.04 3.68 4.04 1xyfB1 PRO 554 HD3 -0.05 0.06 -0.43 -0.04 3.65 3.19 1xyfB1 GLN 555 H -0.12 0.41 -0.12 -0.55 8.47 8.08 1xyfB1 GLN 555 HA -0.33 0.06 0.78 -0.75 4.36 4.11 1xyfB1 GLN 555 HB2 -0.20 0.02 -0.01 -0.04 2.15 1.92 1xyfB1 GLN 555 HB3 -0.29 0.05 -0.02 -0.04 2.02 1.71 1xyfB1 GLN 555 HG2 -0.04 -0.01 -0.29 -0.04 2.40 2.02 1xyfB1 GLN 555 HG3 -0.09 0.01 -0.05 -0.04 2.39 2.22 1xyfB1 GLN 555 HE21 0.05 -0.06 0.05 -0.04 6.97 6.97 1xyfB1 GLN 555 HE22 0.05 0.05 0.01 -0.04 7.69 7.76 1xyfB1 ARG 556 H -1.32 0.09 0.07 -0.55 8.46 6.74 1xyfB1 ARG 556 HA -1.99 0.05 0.34 -0.75 4.34 1.98 1xyfB1 ARG 556 HB2 -1.47 -0.03 0.08 -0.04 1.90 0.44 1xyfB1 ARG 556 HB3 -0.65 0.01 0.11 -0.04 1.80 1.23 1xyfB1 ARG 556 HG2 -0.44 0.05 -0.19 -0.04 1.67 1.04 1xyfB1 ARG 556 HG3 -0.85 -0.01 0.01 -0.04 1.67 0.77 1xyfB1 ARG 556 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 1xyfB1 ARG 556 HD3 -0.18 0.00 -0.04 -0.04 3.22 2.97 1xyfB1 GLY 557 H -0.63 0.15 0.15 -0.55 8.43 7.55 1xyfB1 GLY 557 HA2 -0.24 0.01 0.32 -0.51 4.01 3.60 1xyfB1 GLY 557 HA3 -0.23 0.09 0.41 -0.51 4.01 3.77 1xyfB1 GLN 558 H -0.46 0.56 -0.45 -0.55 8.47 7.58 1xyfB1 GLN 558 HA -0.12 0.16 0.90 -0.75 4.36 4.55 1xyfB1 GLN 558 HB2 -0.22 -0.10 0.06 -0.04 2.15 1.85 1xyfB1 GLN 558 HB3 -0.12 0.01 -0.02 -0.04 2.02 1.84 1xyfB1 GLN 558 HG2 -0.10 0.04 -0.08 -0.04 2.40 2.21 1xyfB1 GLN 558 HG3 -0.20 0.08 -0.30 -0.04 2.39 1.93 1xyfB1 GLN 558 HE21 -0.09 -0.04 -0.05 -0.04 6.97 6.75 1xyfB1 GLN 558 HE22 -0.11 0.04 -0.07 -0.04 7.69 7.51 1xyfB1 PHE 559 H 0.08 0.18 0.07 -0.55 8.34 8.12 1xyfB1 PHE 559 HA -0.21 0.34 0.94 -0.75 4.62 4.94 1xyfB1 PHE 559 HB2 -0.14 -0.04 0.10 -0.04 3.15 3.03 1xyfB1 PHE 559 HB3 -0.85 0.03 -0.01 -0.04 3.06 2.19 1xyfB1 PHE 559 HD2 -0.03 0.09 -0.07 -0.04 7.28 7.22 1xyfB1 PHE 559 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1xyfB1 PHE 559 HZ 0.08 0.10 -0.11 -0.04 7.32 7.35 1xyfB1 ASN 560 H -0.32 0.78 0.26 -0.55 8.53 8.71 1xyfB1 ASN 560 HA -0.20 0.08 0.96 -0.75 4.76 4.84 1xyfB1 ASN 560 HB2 -0.09 0.04 -0.09 -0.04 2.88 2.69 1xyfB1 ASN 560 HB3 -0.08 0.19 0.22 -0.04 2.79 3.08 1xyfB1 ASN 560 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.96 1xyfB1 ASN 560 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 1xyfB1 PHE 561 H -0.10 0.21 0.12 -0.55 8.34 8.02 1xyfB1 PHE 561 HA 0.04 0.25 0.97 -0.75 4.62 5.13 1xyfB1 PHE 561 HB2 -0.39 0.05 0.05 -0.04 3.15 2.82 1xyfB1 PHE 561 HB3 -0.27 -0.04 0.14 -0.04 3.06 2.86 1xyfB1 PHE 561 HD2 -0.22 -0.02 -0.03 -0.04 7.28 6.97 1xyfB1 PHE 561 HE2 -0.07 0.01 -0.05 -0.04 7.38 7.23 1xyfB1 PHE 561 HZ -0.36 0.10 -0.23 -0.04 7.32 6.79 1xyfB1 SER 562 H 0.06 0.16 -0.06 -0.55 8.46 8.07 1xyfB1 SER 562 HA 0.13 0.12 0.32 -0.75 4.49 4.30 1xyfB1 SER 562 HB2 0.07 0.04 0.03 -0.04 3.95 4.05 1xyfB1 SER 562 HB3 0.06 0.06 0.11 -0.04 3.93 4.12 1xyfB1 ALA 563 H 0.10 0.19 -0.10 -0.55 8.40 8.04 1xyfB1 ALA 563 HA 0.09 0.08 0.44 -0.75 4.34 4.18 1xyfB1 ALA 563 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 1xyfB1 GLY 564 H 0.22 0.21 -0.17 -0.55 8.43 8.14 1xyfB1 GLY 564 HA2 0.19 -0.10 0.34 -0.51 4.01 3.92 1xyfB1 GLY 564 HA3 0.35 0.18 0.25 -0.51 4.01 4.28 1xyfB1 ASP 565 H 0.29 0.68 -0.17 -0.55 8.40 8.65 1xyfB1 ASP 565 HA 0.40 0.04 0.45 -0.75 4.63 4.77 1xyfB1 ASP 565 HB2 0.22 0.10 0.08 -0.04 2.71 3.07 1xyfB1 ASP 565 HB3 0.24 -0.03 0.01 -0.04 2.70 2.88 1xyfB1 ARG 566 H 0.17 0.36 -0.26 -0.55 8.46 8.18 1xyfB1 ARG 566 HA 0.15 0.07 0.52 -0.75 4.34 4.33 1xyfB1 ARG 566 HB2 0.09 0.09 0.18 -0.04 1.90 2.22 1xyfB1 ARG 566 HB3 0.07 -0.06 0.01 -0.04 1.80 1.79 1xyfB1 ARG 566 HG2 0.09 -0.00 0.04 -0.04 1.67 1.76 1xyfB1 ARG 566 HG3 0.10 0.19 0.08 -0.04 1.67 2.00 1xyfB1 ARG 566 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 1xyfB1 ARG 566 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1xyfB1 VAL 567 H 0.15 0.35 -0.22 -0.55 8.24 7.96 1xyfB1 VAL 567 HA 0.09 0.02 0.44 -0.75 4.13 3.93 1xyfB1 VAL 567 HB 0.10 0.19 0.16 -0.04 2.12 2.52 1xyfB1 VAL 567 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1xyfB1 VAL 567 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1xyfB1 TYR 568 H 0.28 0.52 -0.02 -0.55 8.29 8.52 1xyfB1 TYR 568 HA 0.05 0.03 0.31 -0.75 4.56 4.20 1xyfB1 TYR 568 HB2 0.07 -0.01 0.02 -0.04 3.06 3.11 1xyfB1 TYR 568 HB3 0.20 -0.00 0.14 -0.04 2.98 3.27 1xyfB1 TYR 568 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.97 1xyfB1 TYR 568 HE2 0.02 0.13 -0.03 -0.04 6.85 6.93 1xyfB1 ASN 569 H 0.27 0.71 -0.04 -0.55 8.53 8.92 1xyfB1 ASN 569 HA -0.01 0.05 0.40 -0.75 4.76 4.45 1xyfB1 ASN 569 HB2 0.17 0.03 0.12 -0.04 2.88 3.15 1xyfB1 ASN 569 HB3 0.10 -0.03 -0.05 -0.04 2.79 2.77 1xyfB1 ASN 569 HD21 0.15 -0.05 -0.04 -0.04 7.03 7.05 1xyfB1 ASN 569 HD22 0.14 -0.05 -0.05 -0.04 7.74 7.74 1xyfB1 TRP 570 H 0.27 0.34 -0.30 -0.55 7.97 7.73 1xyfB1 TRP 570 HA -0.02 0.02 0.45 -0.75 4.62 4.32 1xyfB1 TRP 570 HB2 0.01 0.06 0.13 -0.04 3.23 3.40 1xyfB1 TRP 570 HB3 -0.01 0.09 0.09 -0.04 3.23 3.36 1xyfB1 TRP 570 HD1 0.01 -0.00 0.01 -0.04 7.22 7.20 1xyfB1 TRP 570 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.16 1xyfB1 TRP 570 HE3 -0.03 0.06 -0.26 -0.04 7.59 7.32 1xyfB1 TRP 570 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1xyfB1 TRP 570 HZ3 -0.03 0.02 -0.20 -0.04 7.13 6.88 1xyfB1 TRP 570 HH2 -0.03 -0.03 -0.44 -0.04 7.19 6.66 1xyfB1 ALA 571 H 0.19 0.45 -0.22 -0.55 8.40 8.28 1xyfB1 ALA 571 HA -0.09 0.00 0.27 -0.75 4.34 3.77 1xyfB1 ALA 571 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.33 1xyfB1 VAL 572 H -0.33 0.45 -0.14 -0.55 8.24 7.67 1xyfB1 VAL 572 HA -0.21 0.15 0.52 -0.75 4.13 3.84 1xyfB1 VAL 572 HB -0.17 -0.02 0.07 -0.04 2.12 1.95 1xyfB1 VAL 572 HG13 -0.57 0.06 0.02 -0.04 0.97 0.44 1xyfB1 VAL 572 HG23 -0.22 0.01 0.01 -0.04 0.95 0.70 1xyfB1 GLN 573 H -0.22 0.51 -0.15 -0.55 8.47 8.07 1xyfB1 GLN 573 HA -0.14 0.00 0.49 -0.75 4.36 3.96 1xyfB1 GLN 573 HB2 -0.11 -0.02 0.14 -0.04 2.15 2.12 1xyfB1 GLN 573 HB3 -0.28 0.10 0.20 -0.04 2.02 2.01 1xyfB1 GLN 573 HG2 -0.15 -0.07 -0.02 -0.04 2.40 2.12 1xyfB1 GLN 573 HG3 -0.18 0.03 -0.10 -0.04 2.39 2.10 1xyfB1 GLN 573 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1xyfB1 GLN 573 HE22 -0.06 -0.01 -0.00 -0.04 7.69 7.58 1xyfB1 ASN 574 H -0.45 0.39 -0.39 -0.55 8.53 7.53 1xyfB1 ASN 574 HA -0.29 0.10 0.72 -0.75 4.76 4.53 1xyfB1 ASN 574 HB2 -1.01 0.10 0.08 -0.04 2.88 2.00 1xyfB1 ASN 574 HB3 -0.54 0.03 0.20 -0.04 2.79 2.43 1xyfB1 ASN 574 HD21 -0.93 -0.12 -0.03 -0.04 7.03 5.90 1xyfB1 ASN 574 HD22 -2.09 0.28 0.02 -0.04 7.74 5.91 1xyfB1 GLY 575 H -0.19 0.31 -0.54 -0.55 8.43 7.47 1xyfB1 GLY 575 HA2 -0.10 0.01 0.28 -0.51 4.01 3.69 1xyfB1 GLY 575 HA3 -0.10 -0.02 0.36 -0.51 4.01 3.74 1xyfB1 LYS 576 H -0.16 0.62 0.00 -0.55 8.42 8.33 1xyfB1 LYS 576 HA -0.04 0.29 0.95 -0.75 4.32 4.76 1xyfB1 LYS 576 HB2 -0.07 -0.07 -0.09 -0.04 1.87 1.60 1xyfB1 LYS 576 HB3 -0.01 -0.10 -0.28 -0.04 1.79 1.35 1xyfB1 LYS 576 HG2 0.08 -0.18 -0.36 -0.04 1.46 0.96 1xyfB1 LYS 576 HG3 -0.02 0.18 -0.21 -0.04 1.46 1.36 1xyfB1 LYS 576 HD2 -0.27 0.11 -0.24 -0.04 1.69 1.24 1xyfB1 LYS 576 HD3 -0.11 -0.23 -0.13 -0.04 1.68 1.18 1xyfB1 LYS 576 HE2 -0.31 -0.21 -0.01 -0.04 2.99 2.42 1xyfB1 LYS 576 HE3 0.17 -0.12 -0.08 -0.04 2.99 2.93 1xyfB1 GLN 577 H -0.06 0.44 0.25 -0.55 8.47 8.55 1xyfB1 GLN 577 HA -0.07 0.20 0.78 -0.75 4.36 4.52 1xyfB1 GLN 577 HB2 -0.13 0.02 0.13 -0.04 2.15 2.13 1xyfB1 GLN 577 HB3 -0.11 -0.10 0.12 -0.04 2.02 1.89 1xyfB1 GLN 577 HG2 -0.04 0.04 0.01 -0.04 2.40 2.37 1xyfB1 GLN 577 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.34 1xyfB1 GLN 577 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1xyfB1 GLN 577 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 1xyfB1 VAL 578 H -0.09 0.20 0.23 -0.55 8.24 8.03 1xyfB1 VAL 578 HA -0.12 0.26 1.14 -0.75 4.13 4.66 1xyfB1 VAL 578 HB -0.05 0.06 0.08 -0.04 2.12 2.17 1xyfB1 VAL 578 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.57 1xyfB1 VAL 578 HG23 -0.05 0.01 -0.27 -0.04 0.95 0.59 1xyfB1 ARG 579 H -0.17 0.74 0.35 -0.55 8.46 8.83 1xyfB1 ARG 579 HA -0.25 0.13 0.89 -0.75 4.34 4.36 1xyfB1 ARG 579 HB2 -0.10 -0.05 0.03 -0.04 1.90 1.73 1xyfB1 ARG 579 HB3 -0.10 -0.01 -0.18 -0.04 1.80 1.47 1xyfB1 ARG 579 HG2 -0.16 0.04 -0.18 -0.04 1.67 1.33 1xyfB1 ARG 579 HG3 -0.20 -0.00 -0.26 -0.04 1.67 1.17 1xyfB1 ARG 579 HD2 -0.03 0.02 -0.26 -0.04 3.22 2.91 1xyfB1 ARG 579 HD3 -0.02 -0.03 -0.22 -0.04 3.22 2.91 1xyfB1 GLY 580 H -0.68 0.87 0.32 -0.55 8.43 8.40 1xyfB1 GLY 580 HA2 -0.77 0.04 0.64 -0.51 4.01 3.41 1xyfB1 GLY 580 HA3 -2.43 0.07 0.28 -0.51 4.01 1.42 1xyfB1 HIS 581 H -0.00 0.22 0.08 -0.55 8.41 8.16 1xyfB1 HIS 581 HA 0.09 0.07 0.78 -0.75 4.63 4.82 1xyfB1 HIS 581 HB2 -0.01 0.03 -0.35 -0.04 3.26 2.89 1xyfB1 HIS 581 HB3 0.05 0.04 0.02 -0.04 3.20 3.27 1xyfB1 HIS 581 HD2 0.12 0.06 -0.20 -0.04 6.97 6.91 1xyfB1 HIS 581 HE1 -0.53 -0.09 -0.13 -0.04 7.75 6.96 1xyfB1 THR 582 H 0.07 0.29 -0.02 -0.55 8.28 8.08 1xyfB1 THR 582 HA 0.15 0.20 0.29 -0.75 4.39 4.27 1xyfB1 THR 582 HB -0.88 -0.06 -0.01 -0.04 4.32 3.32 1xyfB1 THR 582 HG23 -0.52 -0.02 -0.21 -0.04 1.22 0.43 1xyfB1 LEU 583 H 0.09 0.51 0.18 -0.55 8.37 8.61 1xyfB1 LEU 583 HA 0.18 0.17 0.69 -0.75 4.35 4.64 1xyfB1 LEU 583 HB2 -0.08 0.14 0.18 -0.04 1.64 1.84 1xyfB1 LEU 583 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.52 1xyfB1 LEU 583 HG -0.29 -0.07 -0.13 -0.04 1.64 1.10 1xyfB1 LEU 583 HD13 -0.67 -0.00 -0.06 -0.04 0.93 0.16 1xyfB1 LEU 583 HD23 -0.67 0.01 -0.10 -0.04 0.89 0.09 1xyfB1 ALA 584 H 0.12 0.36 0.14 -0.55 8.40 8.47 1xyfB1 ALA 584 HA 0.20 0.12 0.76 -0.75 4.34 4.67 1xyfB1 ALA 584 HB3 0.34 -0.00 0.04 -0.04 1.41 1.75 1xyfB1 TRP 585 H 0.22 0.35 0.11 -0.55 7.97 8.10 1xyfB1 TRP 585 HA 0.20 0.15 0.70 -0.75 4.62 4.92 1xyfB1 TRP 585 HB2 0.01 0.06 -0.55 -0.04 3.23 2.70 1xyfB1 TRP 585 HB3 -0.06 0.12 -0.12 -0.04 3.23 3.13 1xyfB1 TRP 585 HD1 0.20 0.15 0.10 -0.04 7.22 7.63 1xyfB1 TRP 585 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 1xyfB1 TRP 585 HE3 -0.09 0.02 -0.11 -0.04 7.59 7.37 1xyfB1 TRP 585 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.28 1xyfB1 TRP 585 HZ3 -0.02 0.01 -0.09 -0.04 7.13 6.99 1xyfB1 TRP 585 HH2 -0.00 0.02 -0.08 -0.04 7.19 7.08 1xyfB1 HIS 586 H 0.49 0.26 0.13 -0.55 8.41 8.75 1xyfB1 HIS 586 HA -0.17 0.07 0.57 -0.75 4.63 4.35 1xyfB1 HIS 586 HB2 -0.12 -0.03 0.14 -0.04 3.26 3.21 1xyfB1 HIS 586 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.20 1xyfB1 HIS 586 HD2 -0.10 -0.00 -0.12 -0.04 6.97 6.70 1xyfB1 HIS 586 HE1 0.45 -0.00 0.02 -0.04 7.75 8.18 1xyfB1 SER 587 H -1.69 0.03 -0.28 -0.55 8.46 5.97 1xyfB1 SER 587 HA -0.73 0.19 0.88 -0.75 4.49 4.07 1xyfB1 SER 587 HB2 -1.37 0.00 -0.04 -0.04 3.95 2.50 1xyfB1 SER 587 HB3 -2.96 0.00 -0.03 -0.04 3.93 0.91 1xyfB1 GLN 588 H -0.49 0.15 0.12 -0.55 8.47 7.70 1xyfB1 GLN 588 HA -0.26 0.06 0.32 -0.75 4.36 3.73 1xyfB1 GLN 588 HB2 -0.39 0.09 -0.22 -0.04 2.15 1.59 1xyfB1 GLN 588 HB3 -0.11 -0.05 0.18 -0.04 2.02 2.00 1xyfB1 GLN 588 HG2 -0.15 0.04 0.03 -0.04 2.40 2.29 1xyfB1 GLN 588 HG3 -0.36 -0.06 -0.06 -0.04 2.39 1.86 1xyfB1 GLN 588 HE21 0.11 0.01 0.00 -0.04 6.97 7.05 1xyfB1 GLN 588 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1xyfB1 GLN 589 H -0.31 0.06 -0.25 -0.55 8.47 7.41 1xyfB1 GLN 589 HA -0.28 0.13 0.63 -0.75 4.36 4.08 1xyfB1 GLN 589 HB2 -0.29 -0.05 -0.02 -0.04 2.15 1.75 1xyfB1 GLN 589 HB3 -0.39 0.03 -0.09 -0.04 2.02 1.53 1xyfB1 GLN 589 HG2 -0.26 0.03 -0.06 -0.04 2.40 2.07 1xyfB1 GLN 589 HG3 -0.30 -0.01 -0.37 -0.04 2.39 1.67 1xyfB1 GLN 589 HE21 -0.20 -0.18 -0.01 -0.04 6.97 6.54 1xyfB1 GLN 589 HE22 -0.16 0.42 0.11 -0.04 7.69 8.01 1xyfB1 PRO 590 HA -0.18 0.08 0.47 -0.51 4.44 4.30 1xyfB1 PRO 590 HB2 -0.24 0.02 0.08 -0.04 2.28 2.10 1xyfB1 PRO 590 HB3 -0.08 0.12 0.11 -0.04 2.02 2.12 1xyfB1 PRO 590 HG2 -1.53 -0.19 -0.00 -0.04 2.03 0.27 1xyfB1 PRO 590 HG3 -0.26 0.38 -0.06 -0.04 2.03 2.05 1xyfB1 PRO 590 HD2 -0.52 0.07 0.13 -0.04 3.68 3.32 1xyfB1 PRO 590 HD3 -0.26 0.09 -0.10 -0.04 3.65 3.34 1xyfB1 GLY 591 H -0.10 0.19 0.17 -0.55 8.43 8.15 1xyfB1 GLY 591 HA2 -0.13 0.09 0.39 -0.51 4.01 3.85 1xyfB1 GLY 591 HA3 -0.04 0.08 0.36 -0.51 4.01 3.90 1xyfB1 TRP 592 H 0.08 0.17 -0.14 -0.55 7.97 7.53 1xyfB1 TRP 592 HA -0.05 0.09 0.29 -0.75 4.62 4.19 1xyfB1 TRP 592 HB2 -0.06 0.02 0.06 -0.04 3.23 3.21 1xyfB1 TRP 592 HB3 -0.06 0.03 0.12 -0.04 3.23 3.28 1xyfB1 TRP 592 HD1 -0.08 0.20 0.05 -0.04 7.22 7.34 1xyfB1 TRP 592 HE1 -0.12 0.57 -0.31 -0.04 10.20 10.29 1xyfB1 TRP 592 HE3 -0.06 -0.00 -0.37 -0.04 7.59 7.11 1xyfB1 TRP 592 HZ2 -0.16 0.16 -0.09 -0.04 7.44 7.31 1xyfB1 TRP 592 HZ3 -0.05 -0.00 -0.07 -0.04 7.13 6.97 1xyfB1 TRP 592 HH2 -0.07 0.06 -0.04 -0.04 7.19 7.10 1xyfB1 MET 593 H -1.20 0.23 -0.43 -0.55 8.47 6.52 1xyfB1 MET 593 HA -0.45 0.08 0.49 -0.75 4.52 3.88 1xyfB1 MET 593 HB2 -2.11 0.00 0.00 -0.04 2.15 -0.00 1xyfB1 MET 593 HB3 -0.90 0.08 0.01 -0.04 2.03 1.18 1xyfB1 MET 593 HG2 -0.38 -0.01 -0.18 -0.04 2.63 2.02 1xyfB1 MET 593 HG3 -0.40 -0.03 0.01 -0.04 2.56 2.10 1xyfB1 MET 593 HE3 -0.32 0.02 -0.07 -0.04 2.10 1.69 1xyfB1 GLN 594 H -0.34 0.46 -0.14 -0.55 8.47 7.90 1xyfB1 GLN 594 HA -0.20 -0.01 0.40 -0.75 4.36 3.80 1xyfB1 GLN 594 HB2 -0.15 0.12 0.07 -0.04 2.15 2.15 1xyfB1 GLN 594 HB3 -0.13 -0.05 0.06 -0.04 2.02 1.85 1xyfB1 GLN 594 HG2 -0.21 -0.08 0.00 -0.04 2.40 2.08 1xyfB1 GLN 594 HG3 -0.27 0.14 -0.18 -0.04 2.39 2.03 1xyfB1 GLN 594 HE21 -0.15 -0.11 -0.01 -0.04 6.97 6.66 1xyfB1 GLN 594 HE22 -0.21 0.15 0.03 -0.04 7.69 7.62 1xyfB1 SER 595 H -0.10 0.24 -0.60 -0.55 8.46 7.45 1xyfB1 SER 595 HA -0.05 0.06 0.53 -0.75 4.49 4.28 1xyfB1 SER 595 HB2 0.03 0.20 0.03 -0.04 3.95 4.17 1xyfB1 SER 595 HB3 0.01 -0.07 0.07 -0.04 3.93 3.89 1xyfB1 LEU 596 H -0.08 0.41 -0.36 -0.55 8.37 7.80 1xyfB1 LEU 596 HA -0.00 0.09 0.67 -0.75 4.35 4.36 1xyfB1 LEU 596 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 1xyfB1 LEU 596 HB3 0.02 -0.15 -0.06 -0.04 1.64 1.41 1xyfB1 LEU 596 HG 0.08 0.20 0.15 -0.04 1.64 2.03 1xyfB1 LEU 596 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.07 1xyfB1 LEU 596 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 1xyfB1 SER 597 H -0.01 0.22 0.23 -0.55 8.46 8.35 1xyfB1 SER 597 HA -0.06 0.15 0.57 -0.75 4.49 4.39 1xyfB1 SER 597 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 1xyfB1 SER 597 HB3 -0.05 0.17 -0.13 -0.04 3.93 3.88 1xyfB1 GLY 598 H -0.04 0.23 0.11 -0.55 8.43 8.19 1xyfB1 GLY 598 HA2 -0.01 0.20 0.41 -0.51 4.01 4.09 1xyfB1 GLY 598 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 1xyfB1 SER 599 H 0.01 0.20 0.24 -0.55 8.46 8.36 1xyfB1 SER 599 HA 0.02 0.08 0.43 -0.75 4.49 4.27 1xyfB1 SER 599 HB2 0.02 0.04 0.09 -0.04 3.95 4.07 1xyfB1 SER 599 HB3 0.02 0.06 0.16 -0.04 3.93 4.12 1xyfB1 THR 600 H 0.01 0.21 -0.10 -0.55 8.28 7.86 1xyfB1 THR 600 HA 0.03 0.09 0.45 -0.75 4.39 4.21 1xyfB1 THR 600 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1xyfB1 THR 600 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 1xyfB1 LEU 601 H 0.01 0.36 -0.37 -0.55 8.37 7.81 1xyfB1 LEU 601 HA 0.02 0.07 0.34 -0.75 4.35 4.03 1xyfB1 LEU 601 HB2 -0.04 -0.09 -0.36 -0.04 1.64 1.12 1xyfB1 LEU 601 HB3 -0.05 0.10 -0.15 -0.04 1.64 1.51 1xyfB1 LEU 601 HG -0.10 0.21 -0.30 -0.04 1.64 1.41 1xyfB1 LEU 601 HD13 -0.16 -0.04 -0.30 -0.04 0.93 0.40 1xyfB1 LEU 601 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.62 1xyfB1 ARG 602 H 0.01 0.46 -0.17 -0.55 8.46 8.20 1xyfB1 ARG 602 HA 0.05 0.00 0.26 -0.75 4.34 3.90 1xyfB1 ARG 602 HB2 0.04 0.02 0.06 -0.04 1.90 1.97 1xyfB1 ARG 602 HB3 0.04 0.06 0.15 -0.04 1.80 2.00 1xyfB1 ARG 602 HG2 0.06 0.01 -0.04 -0.04 1.67 1.67 1xyfB1 ARG 602 HG3 0.07 0.02 -0.21 -0.04 1.67 1.51 1xyfB1 ARG 602 HD2 0.12 0.02 -0.06 -0.04 3.22 3.25 1xyfB1 ARG 602 HD3 0.12 -0.05 0.05 -0.04 3.22 3.30 1xyfB1 GLN 603 H 0.05 0.49 -0.25 -0.55 8.47 8.21 1xyfB1 GLN 603 HA 0.06 0.04 0.42 -0.75 4.36 4.13 1xyfB1 GLN 603 HB2 0.04 0.05 0.13 -0.04 2.15 2.33 1xyfB1 GLN 603 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 1xyfB1 GLN 603 HG2 0.04 0.01 -0.00 -0.04 2.40 2.40 1xyfB1 GLN 603 HG3 0.06 -0.02 -0.10 -0.04 2.39 2.28 1xyfB1 GLN 603 HE21 0.04 0.04 -0.00 -0.04 6.97 7.01 1xyfB1 GLN 603 HE22 0.05 -0.02 0.00 -0.04 7.69 7.69 1xyfB1 ALA 604 H 0.10 0.49 -0.15 -0.55 8.40 8.29 1xyfB1 ALA 604 HA 0.18 -0.01 0.43 -0.75 4.34 4.18 1xyfB1 ALA 604 HB3 0.27 0.03 0.10 -0.04 1.41 1.77 1xyfB1 MET 605 H 0.09 0.58 -0.24 -0.55 8.47 8.36 1xyfB1 MET 605 HA 0.14 0.02 0.46 -0.75 4.52 4.38 1xyfB1 MET 605 HB2 0.06 -0.04 0.05 -0.04 2.15 2.17 1xyfB1 MET 605 HB3 0.11 0.20 0.14 -0.04 2.03 2.44 1xyfB1 MET 605 HG2 0.16 0.03 -0.20 -0.04 2.63 2.57 1xyfB1 MET 605 HG3 0.16 -0.04 0.04 -0.04 2.56 2.67 1xyfB1 MET 605 HE3 0.21 0.05 -0.06 -0.04 2.10 2.25 1xyfB1 ILE 606 H 0.11 0.45 -0.10 -0.55 8.25 8.16 1xyfB1 ILE 606 HA 0.07 0.01 0.37 -0.75 4.18 3.88 1xyfB1 ILE 606 HB 0.07 0.11 0.20 -0.04 1.89 2.24 1xyfB1 ILE 606 HG12 0.06 -0.00 -0.01 -0.04 1.49 1.49 1xyfB1 ILE 606 HG13 0.09 0.04 0.06 -0.04 1.21 1.36 1xyfB1 ILE 606 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1xyfB1 ILE 606 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 1xyfB1 ASP 607 H 0.13 0.65 -0.06 -0.55 8.40 8.57 1xyfB1 ASP 607 HA 0.11 0.02 0.41 -0.75 4.63 4.42 1xyfB1 ASP 607 HB2 0.18 0.05 0.14 -0.04 2.71 3.05 1xyfB1 ASP 607 HB3 0.20 -0.05 -0.01 -0.04 2.70 2.79 1xyfB1 HIS 608 H 0.31 0.59 -0.22 -0.55 8.41 8.55 1xyfB1 HIS 608 HA 0.55 -0.02 0.50 -0.75 4.63 4.91 1xyfB1 HIS 608 HB2 0.26 -0.00 0.15 -0.04 3.26 3.63 1xyfB1 HIS 608 HB3 0.16 0.15 0.21 -0.04 3.20 3.68 1xyfB1 HIS 608 HD2 0.10 0.30 0.06 -0.04 6.97 7.39 1xyfB1 HIS 608 HE1 0.25 -0.02 -0.08 -0.04 7.75 7.84 1xyfB1 ILE 609 H 0.11 0.52 -0.08 -0.55 8.25 8.25 1xyfB1 ILE 609 HA -0.20 -0.01 0.40 -0.75 4.18 3.61 1xyfB1 ILE 609 HB -0.02 0.13 0.15 -0.04 1.89 2.12 1xyfB1 ILE 609 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.30 1xyfB1 ILE 609 HG13 0.08 0.14 0.07 -0.04 1.21 1.46 1xyfB1 ILE 609 HG23 -0.16 -0.00 -0.20 -0.04 0.93 0.53 1xyfB1 ILE 609 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1xyfB1 ASN 610 H -0.02 0.56 -0.10 -0.55 8.53 8.42 1xyfB1 ASN 610 HA -0.11 0.05 0.37 -0.75 4.76 4.32 1xyfB1 ASN 610 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 1xyfB1 ASN 610 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 1xyfB1 ASN 610 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1xyfB1 ASN 610 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.60 1xyfB1 GLY 611 H -0.14 0.47 -0.28 -0.55 8.43 7.93 1xyfB1 GLY 611 HA2 -0.50 0.02 0.40 -0.51 4.01 3.41 1xyfB1 GLY 611 HA3 -1.37 0.03 0.31 -0.51 4.01 2.47 1xyfB1 VAL 612 H -0.31 0.63 -0.02 -0.55 8.24 7.99 1xyfB1 VAL 612 HA 0.16 0.01 0.45 -0.75 4.13 4.00 1xyfB1 VAL 612 HB -0.31 0.05 0.09 -0.04 2.12 1.90 1xyfB1 VAL 612 HG13 0.33 -0.02 -0.14 -0.04 0.97 1.10 1xyfB1 VAL 612 HG23 -0.10 0.05 -0.00 -0.04 0.95 0.85 1xyfB1 MET 613 H -0.28 0.60 -0.06 -0.55 8.47 8.18 1xyfB1 MET 613 HA -0.04 -0.03 0.28 -0.75 4.52 3.97 1xyfB1 MET 613 HB2 -0.23 0.18 0.06 -0.04 2.15 2.13 1xyfB1 MET 613 HB3 -0.15 0.01 -0.14 -0.04 2.03 1.71 1xyfB1 MET 613 HG2 -0.98 -0.07 -0.07 -0.04 2.63 1.47 1xyfB1 MET 613 HG3 -0.75 -0.02 0.02 -0.04 2.56 1.77 1xyfB1 MET 613 HE3 -0.13 0.05 -0.05 -0.04 2.10 1.92 1xyfB1 GLY 614 H -0.16 0.43 -0.37 -0.55 8.43 7.78 1xyfB1 GLY 614 HA2 -0.09 0.08 0.37 -0.51 4.01 3.86 1xyfB1 GLY 614 HA3 -0.13 0.08 0.32 -0.51 4.01 3.77 1xyfB1 HIS 615 H -0.22 0.35 -0.25 -0.55 8.41 7.75 1xyfB1 HIS 615 HA -0.40 0.02 0.47 -0.75 4.63 3.96 1xyfB1 HIS 615 HB2 -1.00 0.01 0.12 -0.04 3.26 2.35 1xyfB1 HIS 615 HB3 -1.22 0.13 0.13 -0.04 3.20 2.20 1xyfB1 HIS 615 HD2 -2.67 -0.00 -0.19 -0.04 6.97 4.06 1xyfB1 HIS 615 HE1 -0.17 -0.04 -0.01 -0.04 7.75 7.48 1xyfB1 TYR 616 H -0.05 0.38 -0.29 -0.55 8.29 7.78 1xyfB1 TYR 616 HA -0.26 0.16 0.74 -0.75 4.56 4.45 1xyfB1 TYR 616 HB2 0.32 0.08 -0.01 -0.04 3.06 3.40 1xyfB1 TYR 616 HB3 0.10 -0.12 0.05 -0.04 2.98 2.97 1xyfB1 TYR 616 HD2 -0.05 0.09 -0.09 -0.04 7.15 7.07 1xyfB1 TYR 616 HE2 0.05 -0.03 -0.09 -0.04 6.85 6.74 1xyfB1 LYS 617 H -0.08 0.30 -0.50 -0.55 8.42 7.59 1xyfB1 LYS 617 HA 0.07 -0.06 0.38 -0.75 4.32 3.96 1xyfB1 LYS 617 HB2 -0.05 0.16 0.22 -0.04 1.87 2.16 1xyfB1 LYS 617 HB3 -0.05 -0.05 0.12 -0.04 1.79 1.77 1xyfB1 LYS 617 HG2 0.00 -0.09 -0.04 -0.04 1.46 1.29 1xyfB1 LYS 617 HG3 0.01 0.02 0.17 -0.04 1.46 1.61 1xyfB1 LYS 617 HD2 -0.03 0.09 0.12 -0.04 1.69 1.83 1xyfB1 LYS 617 HD3 -0.03 -0.07 0.06 -0.04 1.68 1.59 1xyfB1 LYS 617 HE2 -0.01 0.11 0.08 -0.04 2.99 3.13 1xyfB1 LYS 617 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.93 1xyfB1 GLY 618 H 0.08 0.08 0.19 -0.55 8.43 8.24 1xyfB1 GLY 618 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1xyfB1 GLY 618 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 1xyfB1 LYS 619 H 0.08 0.56 -0.36 -0.55 8.42 8.15 1xyfB1 LYS 619 HA 0.10 0.21 0.88 -0.75 4.32 4.75 1xyfB1 LYS 619 HB2 -0.02 0.05 -0.05 -0.04 1.87 1.81 1xyfB1 LYS 619 HB3 0.09 -0.10 0.06 -0.04 1.79 1.80 1xyfB1 LYS 619 HG2 0.06 0.01 -0.17 -0.04 1.46 1.32 1xyfB1 LYS 619 HG3 -0.02 0.24 -0.31 -0.04 1.46 1.33 1xyfB1 LYS 619 HD2 -0.18 -0.09 -0.05 -0.04 1.69 1.33 1xyfB1 LYS 619 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 1xyfB1 LYS 619 HE2 -0.21 0.14 -0.08 -0.04 2.99 2.80 1xyfB1 LYS 619 HE3 -0.33 -0.11 -0.01 -0.04 2.99 2.50 1xyfB1 ILE 620 H 0.08 0.13 -0.06 -0.55 8.25 7.85 1xyfB1 ILE 620 HA -0.10 0.13 0.92 -0.75 4.18 4.38 1xyfB1 ILE 620 HB 0.01 0.00 -0.03 -0.04 1.89 1.83 1xyfB1 ILE 620 HG12 0.03 0.10 -0.17 -0.04 1.49 1.41 1xyfB1 ILE 620 HG13 -0.32 -0.06 -0.13 -0.04 1.21 0.66 1xyfB1 ILE 620 HG23 -0.99 -0.05 -0.22 -0.04 0.93 -0.37 1xyfB1 ILE 620 HD13 -0.41 0.02 -0.24 -0.04 0.88 0.22 1xyfB1 ALA 621 H -0.11 0.34 0.29 -0.55 8.40 8.37 1xyfB1 ALA 621 HA -0.00 0.14 0.40 -0.75 4.34 4.12 1xyfB1 ALA 621 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 1xyfB1 GLN 622 H -0.16 0.26 0.19 -0.55 8.47 8.20 1xyfB1 GLN 622 HA 0.06 0.35 0.88 -0.75 4.36 4.91 1xyfB1 GLN 622 HB2 -0.05 -0.13 -0.10 -0.04 2.15 1.83 1xyfB1 GLN 622 HB3 0.05 -0.01 -0.11 -0.04 2.02 1.91 1xyfB1 GLN 622 HG2 0.06 0.12 -0.18 -0.04 2.40 2.36 1xyfB1 GLN 622 HG3 -0.02 -0.07 -0.46 -0.04 2.39 1.81 1xyfB1 GLN 622 HE21 0.31 -0.03 -0.22 -0.04 6.97 6.99 1xyfB1 GLN 622 HE22 0.11 0.08 -0.19 -0.04 7.69 7.64 1xyfB1 TRP 623 H 0.23 0.66 0.27 -0.55 7.97 8.58 1xyfB1 TRP 623 HA 0.01 0.12 0.92 -0.75 4.62 4.92 1xyfB1 TRP 623 HB2 0.02 0.11 -0.00 -0.04 3.23 3.31 1xyfB1 TRP 623 HB3 -0.01 -0.04 -0.19 -0.04 3.23 2.95 1xyfB1 TRP 623 HD1 0.02 0.08 -0.22 -0.04 7.22 7.06 1xyfB1 TRP 623 HE1 0.03 0.07 -0.14 -0.04 10.20 10.11 1xyfB1 TRP 623 HE3 0.01 0.07 -0.27 -0.04 7.59 7.36 1xyfB1 TRP 623 HZ2 0.09 0.07 -0.18 -0.04 7.44 7.37 1xyfB1 TRP 623 HZ3 0.05 0.01 -0.41 -0.04 7.13 6.74 1xyfB1 TRP 623 HH2 0.09 0.03 -0.15 -0.04 7.19 7.11 1xyfB1 ASP 624 H 0.26 0.78 0.16 -0.55 8.40 9.06 1xyfB1 ASP 624 HA 0.09 0.11 0.63 -0.75 4.63 4.71 1xyfB1 ASP 624 HB2 0.10 -0.02 0.24 -0.04 2.71 2.98 1xyfB1 ASP 624 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.51 1xyfB1 VAL 625 H 0.05 0.59 0.15 -0.55 8.24 8.48 1xyfB1 VAL 625 HA -0.08 0.02 0.52 -0.75 4.13 3.85 1xyfB1 VAL 625 HB -0.91 0.04 0.06 -0.04 2.12 1.26 1xyfB1 VAL 625 HG13 -0.55 -0.00 -0.29 -0.04 0.97 0.09 1xyfB1 VAL 625 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.81 1xyfB1 VAL 626 H -0.06 0.29 0.19 -0.55 8.24 8.11 1xyfB1 VAL 626 HA 0.11 0.30 0.93 -0.75 4.13 4.72 1xyfB1 VAL 626 HB 0.34 -0.03 0.08 -0.04 2.12 2.47 1xyfB1 VAL 626 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1xyfB1 VAL 626 HG23 -0.18 0.00 -0.11 -0.04 0.95 0.62 1xyfB1 ASN 627 H 0.16 0.54 0.26 -0.55 8.53 8.95 1xyfB1 ASN 627 HA -0.31 0.24 1.03 -0.75 4.76 4.97 1xyfB1 ASN 627 HB2 -0.42 0.03 -0.20 -0.04 2.88 2.24 1xyfB1 ASN 627 HB3 -0.86 -0.04 0.05 -0.04 2.79 1.90 1xyfB1 ASN 627 HD21 -0.93 -0.01 -0.12 -0.04 7.03 5.94 1xyfB1 ASN 627 HD22 -2.93 -0.02 -0.12 -0.04 7.74 4.63 1xyfB1 GLU 628 H -0.18 0.70 0.38 -0.55 8.60 8.96 1xyfB1 GLU 628 HA 0.14 -0.04 0.48 -0.75 4.29 4.11 1xyfB1 GLU 628 HB2 0.68 0.05 -0.20 -0.04 2.09 2.59 1xyfB1 GLU 628 HB3 0.49 0.03 0.16 -0.04 1.99 2.63 1xyfB1 GLU 628 HG2 0.35 -0.10 0.07 -0.04 2.34 2.62 1xyfB1 GLU 628 HG3 0.02 0.01 -0.03 -0.04 2.34 2.29 1xyfB1 ALA 629 H 0.54 0.12 -0.04 -0.55 8.40 8.47 1xyfB1 ALA 629 HA 0.38 0.17 0.67 -0.75 4.34 4.80 1xyfB1 ALA 629 HB3 0.36 0.02 -0.01 -0.04 1.41 1.74 1xyfB1 PHE 630 H 0.43 0.02 -0.12 -0.55 8.34 8.11 1xyfB1 PHE 630 HA 0.05 0.14 1.01 -0.75 4.62 5.07 1xyfB1 PHE 630 HB2 0.05 -0.08 0.00 -0.04 3.15 3.08 1xyfB1 PHE 630 HB3 -0.00 0.10 -0.07 -0.04 3.06 3.04 1xyfB1 PHE 630 HD2 0.04 -0.07 -0.26 -0.04 7.28 6.95 1xyfB1 PHE 630 HE2 -0.23 0.08 -0.13 -0.04 7.38 7.06 1xyfB1 PHE 630 HZ -0.19 0.06 -0.11 -0.04 7.32 7.03 1xyfB1 SER 631 H 0.05 0.76 0.16 -0.55 8.46 8.89 1xyfB1 SER 631 HA 0.01 0.11 0.50 -0.75 4.49 4.35 1xyfB1 SER 631 HB2 -0.02 0.21 -0.32 -0.04 3.95 3.79 1xyfB1 SER 631 HB3 0.02 -0.11 -0.08 -0.04 3.93 3.72 1xyfB1 ASP 632 H 0.01 0.19 0.18 -0.55 8.40 8.23 1xyfB1 ASP 632 HA -0.05 0.19 0.74 -0.75 4.63 4.76 1xyfB1 ASP 632 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 1xyfB1 ASP 632 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 1xyfB1 ASP 633 H -0.01 0.03 -0.14 -0.55 8.40 7.73 1xyfB1 ASP 633 HA -0.02 0.20 0.41 -0.75 4.63 4.46 1xyfB1 ASP 633 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 1xyfB1 ASP 633 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1xyfB1 GLY 634 H -0.02 0.07 -0.50 -0.55 8.43 7.43 1xyfB1 GLY 634 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 1xyfB1 GLY 634 HA3 -0.02 0.26 0.54 -0.51 4.01 4.28 1xyfB1 SER 635 H 0.01 -0.03 -0.31 -0.55 8.46 7.59 1xyfB1 SER 635 HA 0.01 0.25 0.55 -0.75 4.49 4.54 1xyfB1 SER 635 HB2 0.01 0.10 0.03 -0.04 3.95 4.05 1xyfB1 SER 635 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 1xyfB1 GLY 636 H 0.04 -0.05 -0.20 -0.55 8.43 7.67 1xyfB1 GLY 636 HA2 0.09 -0.05 -0.06 -0.51 4.01 3.48 1xyfB1 GLY 636 HA3 0.06 0.24 0.40 -0.51 4.01 4.20 1xyfB1 GLY 637 H 0.06 -0.16 -0.30 -0.55 8.43 7.48 1xyfB1 GLY 637 HA2 0.07 0.27 0.68 -0.51 4.01 4.52 1xyfB1 GLY 637 HA3 0.01 0.05 0.21 -0.51 4.01 3.78 1xyfB1 ARG 638 H -0.13 0.15 0.12 -0.55 8.46 8.05 1xyfB1 ARG 638 HA -0.57 0.11 0.59 -0.75 4.34 3.71 1xyfB1 ARG 638 HB2 -0.08 -0.04 0.05 -0.04 1.90 1.80 1xyfB1 ARG 638 HB3 -0.08 0.13 0.08 -0.04 1.80 1.90 1xyfB1 ARG 638 HG2 -0.25 -0.04 0.08 -0.04 1.67 1.41 1xyfB1 ARG 638 HG3 -0.08 0.01 0.06 -0.04 1.67 1.63 1xyfB1 ARG 638 HD2 -0.21 0.01 0.04 -0.04 3.22 3.02 1xyfB1 ARG 638 HD3 -1.13 -0.02 -0.06 -0.04 3.22 1.96 1xyfB1 ARG 639 H -0.11 0.77 0.30 -0.55 8.46 8.88 1xyfB1 ARG 639 HA -0.05 -0.05 0.44 -0.75 4.34 3.93 1xyfB1 ARG 639 HB2 -0.04 0.01 -0.49 -0.04 1.90 1.34 1xyfB1 ARG 639 HB3 -0.02 0.07 -0.08 -0.04 1.80 1.73 1xyfB1 ARG 639 HG2 -0.17 0.07 -0.45 -0.04 1.67 1.08 1xyfB1 ARG 639 HG3 -0.14 -0.07 -0.05 -0.04 1.67 1.37 1xyfB1 ARG 639 HD2 -0.49 -0.03 -0.05 -0.04 3.22 2.61 1xyfB1 ARG 639 HD3 -1.00 -0.03 -0.06 -0.04 3.22 2.08 1xyfB1 ASP 640 H -0.05 0.11 0.13 -0.55 8.40 8.04 1xyfB1 ASP 640 HA -0.04 0.09 0.61 -0.75 4.63 4.53 1xyfB1 ASP 640 HB2 -0.03 0.04 0.07 -0.04 2.71 2.74 1xyfB1 ASP 640 HB3 -0.04 -0.03 0.18 -0.04 2.70 2.77 1xyfB1 SER 641 H -0.09 0.24 0.22 -0.55 8.46 8.28 1xyfB1 SER 641 HA -0.08 0.24 0.62 -0.75 4.49 4.51 1xyfB1 SER 641 HB2 -0.07 0.01 0.17 -0.04 3.95 4.03 1xyfB1 SER 641 HB3 -0.09 0.13 -0.20 -0.04 3.93 3.72 1xyfB1 ASN 642 H -0.13 0.26 0.17 -0.55 8.53 8.27 1xyfB1 ASN 642 HA -0.13 0.10 0.40 -0.75 4.76 4.38 1xyfB1 ASN 642 HB2 -0.13 0.11 0.12 -0.04 2.88 2.94 1xyfB1 ASN 642 HB3 -0.12 0.09 0.16 -0.04 2.79 2.88 1xyfB1 ASN 642 HD21 -0.19 -0.04 -0.02 -0.04 7.03 6.74 1xyfB1 ASN 642 HD22 -0.14 0.28 0.08 -0.04 7.74 7.92 1xyfB1 LEU 643 H -0.34 0.06 -0.19 -0.55 8.37 7.35 1xyfB1 LEU 643 HA -0.49 0.12 0.28 -0.75 4.35 3.51 1xyfB1 LEU 643 HB2 -1.14 -0.06 -0.02 -0.04 1.64 0.38 1xyfB1 LEU 643 HB3 -1.94 0.05 -0.09 -0.04 1.64 -0.38 1xyfB1 LEU 643 HG -0.34 -0.02 -0.05 -0.04 1.64 1.18 1xyfB1 LEU 643 HD13 -0.27 0.01 -0.23 -0.04 0.93 0.40 1xyfB1 LEU 643 HD23 -0.22 0.03 -0.09 -0.04 0.89 0.57 1xyfB1 GLN 644 H -0.47 0.04 -0.20 -0.55 8.47 7.29 1xyfB1 GLN 644 HA -0.21 0.09 0.34 -0.75 4.36 3.82 1xyfB1 GLN 644 HB2 0.14 0.05 0.13 -0.04 2.15 2.42 1xyfB1 GLN 644 HB3 -0.07 -0.19 0.20 -0.04 2.02 1.92 1xyfB1 GLN 644 HG2 0.04 0.10 -0.09 -0.04 2.40 2.41 1xyfB1 GLN 644 HG3 0.03 -0.01 -0.17 -0.04 2.39 2.20 1xyfB1 GLN 644 HE21 0.10 -0.02 0.04 -0.04 6.97 7.06 1xyfB1 GLN 644 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 1xyfB1 ARG 645 H -0.18 0.40 -0.38 -0.55 8.46 7.74 1xyfB1 ARG 645 HA -0.04 0.07 0.53 -0.75 4.34 4.15 1xyfB1 ARG 645 HB2 -0.09 0.10 0.12 -0.04 1.90 1.98 1xyfB1 ARG 645 HB3 -0.05 -0.04 0.15 -0.04 1.80 1.82 1xyfB1 ARG 645 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.55 1xyfB1 ARG 645 HG3 -0.08 0.12 0.01 -0.04 1.67 1.68 1xyfB1 ARG 645 HD2 -0.06 0.00 -0.03 -0.04 3.22 3.09 1xyfB1 ARG 645 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1xyfB1 THR 646 H -0.16 0.49 -0.40 -0.55 8.28 7.66 1xyfB1 THR 646 HA -0.03 -0.03 0.68 -0.75 4.39 4.27 1xyfB1 THR 646 HB 0.01 -0.08 0.06 -0.04 4.32 4.27 1xyfB1 THR 646 HG23 -0.09 0.02 0.01 -0.04 1.22 1.11 1xyfB1 GLY 647 H 0.04 0.32 -0.34 -0.55 8.43 7.89 1xyfB1 GLY 647 HA2 0.08 0.03 0.32 -0.51 4.01 3.93 1xyfB1 GLY 647 HA3 0.10 0.15 0.68 -0.51 4.01 4.43 1xyfB1 ASN 648 H 0.11 0.20 0.16 -0.55 8.53 8.45 1xyfB1 ASN 648 HA 0.23 0.07 0.34 -0.75 4.76 4.65 1xyfB1 ASN 648 HB2 0.08 0.02 0.18 -0.04 2.88 3.12 1xyfB1 ASN 648 HB3 0.08 0.05 0.07 -0.04 2.79 2.94 1xyfB1 ASN 648 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1xyfB1 ASN 648 HD22 0.05 0.03 -0.06 -0.04 7.74 7.72 1xyfB1 ASP 649 H 0.13 0.11 -0.37 -0.55 8.40 7.72 1xyfB1 ASP 649 HA 0.06 0.11 0.43 -0.75 4.63 4.48 1xyfB1 ASP 649 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1xyfB1 ASP 649 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 1xyfB1 TRP 650 H 0.43 0.52 -0.38 -0.55 7.97 7.99 1xyfB1 TRP 650 HA 0.05 0.05 0.25 -0.75 4.62 4.23 1xyfB1 TRP 650 HB2 0.05 -0.04 -0.01 -0.04 3.23 3.20 1xyfB1 TRP 650 HB3 0.04 0.17 0.05 -0.04 3.23 3.44 1xyfB1 TRP 650 HD1 0.03 0.29 0.01 -0.04 7.22 7.51 1xyfB1 TRP 650 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 1xyfB1 TRP 650 HE3 0.07 0.03 -0.25 -0.04 7.59 7.40 1xyfB1 TRP 650 HZ2 0.08 0.02 -0.05 -0.04 7.44 7.46 1xyfB1 TRP 650 HZ3 0.11 0.02 -0.18 -0.04 7.13 7.05 1xyfB1 TRP 650 HH2 0.19 0.02 -0.15 -0.04 7.19 7.21 1xyfB1 ILE 651 H -0.71 0.24 -0.22 -0.55 8.25 7.01 1xyfB1 ILE 651 HA -0.57 0.05 0.35 -0.75 4.18 3.26 1xyfB1 ILE 651 HB -0.12 0.05 0.06 -0.04 1.89 1.84 1xyfB1 ILE 651 HG12 -1.67 -0.03 -0.04 -0.04 1.49 -0.30 1xyfB1 ILE 651 HG13 -1.84 -0.00 0.01 -0.04 1.21 -0.66 1xyfB1 ILE 651 HG23 0.21 0.01 -0.13 -0.04 0.93 0.98 1xyfB1 ILE 651 HD13 -0.29 0.01 -0.03 -0.04 0.88 0.52 1xyfB1 GLU 652 H -0.02 0.12 -0.18 -0.55 8.60 7.97 1xyfB1 GLU 652 HA -0.39 0.08 0.33 -0.75 4.29 3.57 1xyfB1 GLU 652 HB2 -0.32 -0.00 0.07 -0.04 2.09 1.80 1xyfB1 GLU 652 HB3 -0.07 0.06 0.13 -0.04 1.99 2.08 1xyfB1 GLU 652 HG2 -0.12 0.01 -0.31 -0.04 2.34 1.89 1xyfB1 GLU 652 HG3 -0.36 0.02 -0.01 -0.04 2.34 1.95 1xyfB1 VAL 653 H 0.03 0.57 -0.16 -0.55 8.24 8.12 1xyfB1 VAL 653 HA 0.02 0.05 0.41 -0.75 4.13 3.85 1xyfB1 VAL 653 HB 0.13 0.05 0.07 -0.04 2.12 2.33 1xyfB1 VAL 653 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 1xyfB1 VAL 653 HG23 0.06 0.03 -0.04 -0.04 0.95 0.95 1xyfB1 ALA 654 H 0.07 0.50 -0.22 -0.55 8.40 8.20 1xyfB1 ALA 654 HA 0.02 0.00 0.35 -0.75 4.34 3.96 1xyfB1 ALA 654 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1xyfB1 PHE 655 H 0.12 0.45 -0.21 -0.55 8.34 8.15 1xyfB1 PHE 655 HA -0.00 -0.02 0.45 -0.75 4.62 4.30 1xyfB1 PHE 655 HB2 -0.15 0.02 0.12 -0.04 3.15 3.10 1xyfB1 PHE 655 HB3 -0.06 0.30 -0.01 -0.04 3.06 3.25 1xyfB1 PHE 655 HD2 0.04 0.20 -0.02 -0.04 7.28 7.46 1xyfB1 PHE 655 HE2 0.16 -0.09 -0.25 -0.04 7.38 7.15 1xyfB1 PHE 655 HZ 0.23 -0.08 -0.29 -0.04 7.32 7.13 1xyfB1 ARG 656 H 0.05 0.59 0.01 -0.55 8.46 8.56 1xyfB1 ARG 656 HA 0.02 0.07 0.46 -0.75 4.34 4.14 1xyfB1 ARG 656 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1xyfB1 ARG 656 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1xyfB1 ARG 656 HG2 -0.04 0.04 0.09 -0.04 1.67 1.72 1xyfB1 ARG 656 HG3 -0.07 0.12 0.09 -0.04 1.67 1.77 1xyfB1 ARG 656 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.01 1xyfB1 ARG 656 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1xyfB1 THR 657 H 0.01 0.53 -0.29 -0.55 8.28 7.98 1xyfB1 THR 657 HA -0.00 0.01 0.38 -0.75 4.39 4.02 1xyfB1 THR 657 HB -0.02 0.11 0.13 -0.04 4.32 4.50 1xyfB1 THR 657 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1xyfB1 ALA 658 H -0.05 0.56 -0.08 -0.55 8.40 8.29 1xyfB1 ALA 658 HA -0.11 -0.03 0.36 -0.75 4.34 3.81 1xyfB1 ALA 658 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 1xyfB1 ARG 659 H 0.03 0.56 -0.19 -0.55 8.46 8.31 1xyfB1 ARG 659 HA 0.04 0.11 0.32 -0.75 4.34 4.06 1xyfB1 ARG 659 HB2 0.07 0.01 0.10 -0.04 1.90 2.04 1xyfB1 ARG 659 HB3 0.03 0.08 0.13 -0.04 1.80 2.00 1xyfB1 ARG 659 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1xyfB1 ARG 659 HG3 0.02 -0.02 -0.28 -0.04 1.67 1.36 1xyfB1 ARG 659 HD2 0.03 -0.03 0.05 -0.04 3.22 3.24 1xyfB1 ARG 659 HD3 0.05 0.05 0.10 -0.04 3.22 3.38 1xyfB1 ALA 660 H -0.00 0.33 -0.30 -0.55 8.40 7.89 1xyfB1 ALA 660 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1xyfB1 ALA 660 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 1xyfB1 ALA 661 H -0.03 0.35 -0.22 -0.55 8.40 7.95 1xyfB1 ALA 661 HA -0.04 -0.00 0.43 -0.75 4.34 3.97 1xyfB1 ALA 661 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.29 1xyfB1 ASP 662 H -0.01 0.53 -0.34 -0.55 8.40 8.03 1xyfB1 ASP 662 HA 0.02 0.12 0.61 -0.75 4.63 4.62 1xyfB1 ASP 662 HB2 0.03 0.12 -0.21 -0.04 2.71 2.60 1xyfB1 ASP 662 HB3 0.06 0.00 0.08 -0.04 2.70 2.80 1xyfB1 PRO 663 HA 0.04 0.16 0.65 -0.51 4.44 4.78 1xyfB1 PRO 663 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 1xyfB1 PRO 663 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 1xyfB1 PRO 663 HG2 0.02 -0.04 0.00 -0.04 2.03 1.98 1xyfB1 PRO 663 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1xyfB1 PRO 663 HD2 0.02 0.05 0.09 -0.04 3.68 3.80 1xyfB1 PRO 663 HD3 0.01 0.30 -0.08 -0.04 3.65 3.84 1xyfB1 ALA 664 H 0.05 -0.01 -0.38 -0.55 8.40 7.52 1xyfB1 ALA 664 HA 0.05 0.14 0.55 -0.75 4.34 4.33 1xyfB1 ALA 664 HB3 0.05 -0.03 0.05 -0.04 1.41 1.44 1xyfB1 ALA 665 H 0.11 0.21 -0.31 -0.55 8.40 7.86 1xyfB1 ALA 665 HA 0.11 0.26 0.68 -0.75 4.34 4.63 1xyfB1 ALA 665 HB3 0.27 -0.02 -0.11 -0.04 1.41 1.52 1xyfB1 LYS 666 H 0.10 0.58 0.27 -0.55 8.42 8.82 1xyfB1 LYS 666 HA 0.11 0.11 0.62 -0.75 4.32 4.41 1xyfB1 LYS 666 HB2 0.09 0.11 0.26 -0.04 1.87 2.29 1xyfB1 LYS 666 HB3 0.11 -0.12 -0.08 -0.04 1.79 1.66 1xyfB1 LYS 666 HG2 0.08 0.02 0.03 -0.04 1.46 1.55 1xyfB1 LYS 666 HG3 0.07 0.11 0.06 -0.04 1.46 1.65 1xyfB1 LYS 666 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 1xyfB1 LYS 666 HD3 0.09 -0.08 -0.08 -0.04 1.68 1.57 1xyfB1 LYS 666 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.01 1xyfB1 LYS 666 HE3 0.07 0.02 0.01 -0.04 2.99 3.05 1xyfB1 LEU 667 H 0.16 0.20 0.14 -0.55 8.37 8.32 1xyfB1 LEU 667 HA 0.25 0.15 0.95 -0.75 4.35 4.94 1xyfB1 LEU 667 HB2 0.35 -0.07 0.15 -0.04 1.64 2.04 1xyfB1 LEU 667 HB3 0.35 -0.05 0.03 -0.04 1.64 1.94 1xyfB1 LEU 667 HG 0.16 0.15 -0.08 -0.04 1.64 1.83 1xyfB1 LEU 667 HD13 0.18 0.02 -0.06 -0.04 0.93 1.02 1xyfB1 LEU 667 HD23 0.14 0.02 -0.33 -0.04 0.89 0.68 1xyfB1 CYS 668 H 0.24 0.72 0.36 -0.55 8.50 9.27 1xyfB1 CYS 668 HA 0.24 0.38 1.17 -0.75 4.58 5.62 1xyfB1 CYS 668 HB2 0.10 -0.10 -0.15 -0.04 2.97 2.77 1xyfB1 CYS 668 HB3 0.08 0.00 -0.32 -0.04 2.97 2.68 1xyfB1 TYR 669 H 0.24 0.58 0.41 -0.55 8.29 8.97 1xyfB1 TYR 669 HA 0.28 0.10 0.87 -0.75 4.56 5.06 1xyfB1 TYR 669 HB2 0.17 0.06 0.10 -0.04 3.06 3.35 1xyfB1 TYR 669 HB3 -0.01 0.03 0.19 -0.04 2.98 3.16 1xyfB1 TYR 669 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 1xyfB1 TYR 669 HE2 0.01 -0.05 -0.17 -0.04 6.85 6.59 1xyfB1 ASN 670 H -0.70 0.53 0.31 -0.55 8.53 8.13 1xyfB1 ASN 670 HA -0.34 0.24 1.02 -0.75 4.76 4.92 1xyfB1 ASN 670 HB2 -0.16 0.04 -0.18 -0.04 2.88 2.55 1xyfB1 ASN 670 HB3 -0.27 -0.03 0.10 -0.04 2.79 2.56 1xyfB1 ASN 670 HD21 -0.29 -0.00 -0.19 -0.04 7.03 6.51 1xyfB1 ASN 670 HD22 -0.20 -0.03 -0.14 -0.04 7.74 7.33 1xyfB1 ASP 671 H -0.30 0.62 0.32 -0.55 8.40 8.50 1xyfB1 ASP 671 HA -0.12 0.02 0.56 -0.75 4.63 4.34 1xyfB1 ASP 671 HB2 -0.14 0.03 -0.26 -0.04 2.71 2.30 1xyfB1 ASP 671 HB3 -0.08 0.06 -0.09 -0.04 2.70 2.55 1xyfB1 TYR 672 H -0.30 0.26 0.18 -0.55 8.29 7.88 1xyfB1 TYR 672 HA -0.02 -0.00 0.99 -0.75 4.56 4.77 1xyfB1 TYR 672 HB2 0.10 -0.02 0.11 -0.04 3.06 3.20 1xyfB1 TYR 672 HB3 0.08 0.05 -0.02 -0.04 2.98 3.04 1xyfB1 TYR 672 HD2 0.06 -0.03 -0.12 -0.04 7.15 7.02 1xyfB1 TYR 672 HE2 0.12 0.03 -0.03 -0.04 6.85 6.94 1xyfB1 ASN 673 H 0.24 0.11 0.17 -0.55 8.53 8.51 1xyfB1 ASN 673 HA 0.41 0.03 0.37 -0.75 4.76 4.81 1xyfB1 ASN 673 HB2 -0.12 0.21 -0.05 -0.04 2.88 2.88 1xyfB1 ASN 673 HB3 -0.27 -0.00 0.28 -0.04 2.79 2.76 1xyfB1 ASN 673 HD21 0.06 0.04 -0.01 -0.04 7.03 7.09 1xyfB1 ASN 673 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1xyfB1 ILE 674 H 0.26 0.02 -0.28 -0.55 8.25 7.69 1xyfB1 ILE 674 HA 0.33 0.17 0.68 -0.75 4.18 4.60 1xyfB1 ILE 674 HB 0.14 0.10 0.03 -0.04 1.89 2.13 1xyfB1 ILE 674 HG12 0.01 -0.14 -0.50 -0.04 1.49 0.82 1xyfB1 ILE 674 HG13 0.23 -0.02 -0.27 -0.04 1.21 1.11 1xyfB1 ILE 674 HG23 0.00 0.04 -0.42 -0.04 0.93 0.51 1xyfB1 ILE 674 HD13 -0.38 0.07 -0.09 -0.04 0.88 0.43 1xyfB1 GLU 675 H 0.41 -0.04 -0.11 -0.55 8.60 8.32 1xyfB1 GLU 675 HA 0.36 0.27 0.66 -0.75 4.29 4.83 1xyfB1 GLU 675 HB2 0.12 -0.01 0.05 -0.04 2.09 2.20 1xyfB1 GLU 675 HB3 -0.51 0.07 0.01 -0.04 1.99 1.52 1xyfB1 GLU 675 HG2 -0.41 0.08 -0.01 -0.04 2.34 1.96 1xyfB1 GLU 675 HG3 0.08 0.13 -0.06 -0.04 2.34 2.45 1xyfB1 ASN 676 H -0.57 0.02 -0.07 -0.55 8.53 7.36 1xyfB1 ASN 676 HA -0.37 0.06 0.48 -0.75 4.76 4.17 1xyfB1 ASN 676 HB2 -1.72 0.09 0.04 -0.04 2.88 1.24 1xyfB1 ASN 676 HB3 -3.02 -0.03 0.05 -0.04 2.79 -0.24 1xyfB1 ASN 676 HD21 -0.35 0.05 -0.03 -0.04 7.03 6.65 1xyfB1 ASN 676 HD22 -0.63 0.11 -0.04 -0.04 7.74 7.14 1xyfB1 TRP 677 H 0.05 0.14 0.04 -0.55 7.97 7.66 1xyfB1 TRP 677 HA -0.01 0.13 0.16 -0.75 4.62 4.15 1xyfB1 TRP 677 HB2 -0.06 0.06 0.06 -0.04 3.23 3.24 1xyfB1 TRP 677 HB3 -0.11 -0.07 0.06 -0.04 3.23 3.07 1xyfB1 TRP 677 HD1 -0.08 -0.04 -0.18 -0.04 7.22 6.88 1xyfB1 TRP 677 HE1 -0.10 0.02 -0.09 -0.04 10.20 9.99 1xyfB1 TRP 677 HE3 0.06 -0.05 -0.04 -0.04 7.59 7.52 1xyfB1 TRP 677 HZ2 -0.31 0.02 -0.04 -0.04 7.44 7.08 1xyfB1 TRP 677 HZ3 -0.17 0.05 -0.06 -0.04 7.13 6.90 1xyfB1 TRP 677 HH2 -1.16 0.04 -0.05 -0.04 7.19 5.98 1xyfB1 THR 678 H -0.21 -0.04 -0.26 -0.55 8.28 7.23 1xyfB1 THR 678 HA -0.26 0.17 0.30 -0.75 4.39 3.84 1xyfB1 THR 678 HB -0.03 0.06 0.04 -0.04 4.32 4.34 1xyfB1 THR 678 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1xyfB1 TRP 679 H -0.22 0.23 -0.43 -0.55 7.97 7.00 1xyfB1 TRP 679 HA -0.07 0.09 0.46 -0.75 4.62 4.35 1xyfB1 TRP 679 HB2 -0.06 0.08 0.07 -0.04 3.23 3.28 1xyfB1 TRP 679 HB3 -0.04 -0.13 0.09 -0.04 3.23 3.11 1xyfB1 TRP 679 HD1 -0.02 0.07 -0.10 -0.04 7.22 7.13 1xyfB1 TRP 679 HE1 0.01 0.07 -0.01 -0.04 10.20 10.23 1xyfB1 TRP 679 HE3 0.03 0.19 -0.21 -0.04 7.59 7.56 1xyfB1 TRP 679 HZ2 0.05 0.11 0.01 -0.04 7.44 7.57 1xyfB1 TRP 679 HZ3 0.08 -0.29 -0.05 -0.04 7.13 6.83 1xyfB1 TRP 679 HH2 0.12 0.08 -0.05 -0.04 7.19 7.30 1xyfB1 ALA 680 H 0.11 0.16 0.18 -0.55 8.40 8.30 1xyfB1 ALA 680 HA -0.03 0.19 0.40 -0.75 4.34 4.14 1xyfB1 ALA 680 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1xyfB1 LYS 681 H 0.06 0.07 -0.11 -0.55 8.42 7.88 1xyfB1 LYS 681 HA 0.04 0.05 0.39 -0.75 4.32 4.05 1xyfB1 LYS 681 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1xyfB1 LYS 681 HB3 0.07 0.14 0.10 -0.04 1.79 2.06 1xyfB1 LYS 681 HG2 -0.02 -0.04 -0.22 -0.04 1.46 1.14 1xyfB1 LYS 681 HG3 0.08 -0.01 -0.07 -0.04 1.46 1.43 1xyfB1 LYS 681 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.47 1xyfB1 LYS 681 HD3 -0.11 0.13 -0.04 -0.04 1.68 1.62 1xyfB1 LYS 681 HE2 -0.15 -0.10 -0.09 -0.04 2.99 2.61 1xyfB1 LYS 681 HE3 -0.02 0.03 -0.33 -0.04 2.99 2.64 1xyfB1 THR 682 H 0.13 0.10 -0.25 -0.55 8.28 7.71 1xyfB1 THR 682 HA 0.12 -0.00 0.32 -0.75 4.39 4.07 1xyfB1 THR 682 HB -0.23 0.26 -0.01 -0.04 4.32 4.30 1xyfB1 THR 682 HG23 0.22 0.03 -0.26 -0.04 1.22 1.16 1xyfB1 GLN 683 H -0.22 0.40 -0.24 -0.55 8.47 7.87 1xyfB1 GLN 683 HA -0.25 0.04 0.47 -0.75 4.36 3.86 1xyfB1 GLN 683 HB2 -0.20 0.07 0.10 -0.04 2.15 2.08 1xyfB1 GLN 683 HB3 -0.19 -0.02 0.06 -0.04 2.02 1.83 1xyfB1 GLN 683 HG2 -1.39 -0.05 -0.01 -0.04 2.40 0.90 1xyfB1 GLN 683 HG3 -0.84 0.17 0.03 -0.04 2.39 1.71 1xyfB1 GLN 683 HE21 -0.26 -0.09 -0.06 -0.04 6.97 6.52 1xyfB1 GLN 683 HE22 -1.34 0.27 -0.02 -0.04 7.69 6.56 1xyfB1 GLY 684 H -0.09 0.39 -0.24 -0.55 8.43 7.95 1xyfB1 GLY 684 HA2 0.01 0.03 0.42 -0.51 4.01 3.96 1xyfB1 GLY 684 HA3 -0.00 0.19 0.40 -0.51 4.01 4.09 1xyfB1 VAL 685 H -0.32 0.52 -0.14 -0.55 8.24 7.75 1xyfB1 VAL 685 HA -0.81 -0.02 0.42 -0.75 4.13 2.97 1xyfB1 VAL 685 HB -0.01 0.16 0.08 -0.04 2.12 2.32 1xyfB1 VAL 685 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 1xyfB1 VAL 685 HG23 -0.71 0.01 -0.06 -0.04 0.95 0.15 1xyfB1 TYR 686 H 0.11 0.50 -0.16 -0.55 8.29 8.19 1xyfB1 TYR 686 HA -0.47 0.03 0.40 -0.75 4.56 3.77 1xyfB1 TYR 686 HB2 -0.21 0.03 0.07 -0.04 3.06 2.91 1xyfB1 TYR 686 HB3 -0.11 0.09 0.17 -0.04 2.98 3.08 1xyfB1 TYR 686 HD2 -0.61 -0.01 -0.15 -0.04 7.15 6.34 1xyfB1 TYR 686 HE2 -0.14 0.12 -0.19 -0.04 6.85 6.61 1xyfB1 ASN 687 H 0.00 0.60 -0.18 -0.55 8.53 8.40 1xyfB1 ASN 687 HA -0.12 0.02 0.35 -0.75 4.76 4.26 1xyfB1 ASN 687 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 1xyfB1 ASN 687 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.69 1xyfB1 ASN 687 HD21 0.05 -0.06 -0.02 -0.04 7.03 6.96 1xyfB1 ASN 687 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 1xyfB1 MET 688 H -0.21 0.35 -0.29 -0.55 8.47 7.78 1xyfB1 MET 688 HA -0.29 0.01 0.42 -0.75 4.52 3.90 1xyfB1 MET 688 HB2 -0.10 0.02 0.10 -0.04 2.15 2.13 1xyfB1 MET 688 HB3 -0.42 0.11 0.14 -0.04 2.03 1.81 1xyfB1 MET 688 HG2 -1.43 0.03 -0.24 -0.04 2.63 0.95 1xyfB1 MET 688 HG3 -0.59 -0.04 0.01 -0.04 2.56 1.91 1xyfB1 MET 688 HE3 -0.78 0.01 -0.09 -0.04 2.10 1.21 1xyfB1 VAL 689 H -0.33 0.56 -0.09 -0.55 8.24 7.82 1xyfB1 VAL 689 HA -0.35 -0.01 0.42 -0.75 4.13 3.44 1xyfB1 VAL 689 HB -0.22 0.10 0.10 -0.04 2.12 2.06 1xyfB1 VAL 689 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1xyfB1 VAL 689 HG23 -0.03 0.03 0.00 -0.04 0.95 0.92 1xyfB1 ARG 690 H -0.41 0.58 -0.11 -0.55 8.46 7.96 1xyfB1 ARG 690 HA -0.22 0.09 0.44 -0.75 4.34 3.89 1xyfB1 ARG 690 HB2 -0.59 0.04 0.08 -0.04 1.90 1.40 1xyfB1 ARG 690 HB3 -0.25 0.05 0.13 -0.04 1.80 1.70 1xyfB1 ARG 690 HG2 -0.09 -0.02 -0.22 -0.04 1.67 1.30 1xyfB1 ARG 690 HG3 -0.14 0.03 0.02 -0.04 1.67 1.53 1xyfB1 ARG 690 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1xyfB1 ARG 690 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1xyfB1 ASP 691 H -0.16 0.54 -0.17 -0.55 8.40 8.06 1xyfB1 ASP 691 HA -0.01 -0.00 0.40 -0.75 4.63 4.27 1xyfB1 ASP 691 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 1xyfB1 ASP 691 HB3 -0.09 0.12 0.22 -0.04 2.70 2.91 1xyfB1 PHE 692 H 0.01 0.58 -0.09 -0.55 8.34 8.29 1xyfB1 PHE 692 HA -0.08 -0.08 0.39 -0.75 4.62 4.09 1xyfB1 PHE 692 HB2 -0.16 0.14 0.18 -0.04 3.15 3.27 1xyfB1 PHE 692 HB3 -0.16 0.11 -0.07 -0.04 3.06 2.89 1xyfB1 PHE 692 HD2 -0.26 0.00 -0.09 -0.04 7.28 6.89 1xyfB1 PHE 692 HE2 -0.18 -0.05 -0.11 -0.04 7.38 7.00 1xyfB1 PHE 692 HZ -0.12 -0.18 -0.11 -0.04 7.32 6.86 1xyfB1 LYS 693 H 0.03 0.66 -0.06 -0.55 8.42 8.49 1xyfB1 LYS 693 HA 0.01 0.08 0.50 -0.75 4.32 4.16 1xyfB1 LYS 693 HB2 -0.04 0.02 0.16 -0.04 1.87 1.97 1xyfB1 LYS 693 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 1xyfB1 LYS 693 HG2 -0.03 0.09 0.04 -0.04 1.46 1.52 1xyfB1 LYS 693 HG3 -0.02 0.23 0.01 -0.04 1.46 1.63 1xyfB1 LYS 693 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 1xyfB1 LYS 693 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1xyfB1 LYS 693 HE2 0.01 0.16 0.02 -0.04 2.99 3.14 1xyfB1 LYS 693 HE3 0.00 -0.10 0.10 -0.04 2.99 2.96 1xyfB1 GLN 694 H 0.00 0.46 -0.22 -0.55 8.47 8.17 1xyfB1 GLN 694 HA -0.00 0.13 0.68 -0.75 4.36 4.41 1xyfB1 GLN 694 HB2 -0.00 -0.09 0.14 -0.04 2.15 2.16 1xyfB1 GLN 694 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1xyfB1 GLN 694 HG2 -0.01 0.18 0.19 -0.04 2.40 2.72 1xyfB1 GLN 694 HG3 0.01 0.06 -0.03 -0.04 2.39 2.39 1xyfB1 GLN 694 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1xyfB1 GLN 694 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1xyfB1 ARG 695 H 0.02 0.34 -0.26 -0.55 8.46 8.00 1xyfB1 ARG 695 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1xyfB1 ARG 695 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 1xyfB1 ARG 695 HB3 -0.01 -0.08 0.14 -0.04 1.80 1.81 1xyfB1 ARG 695 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 1xyfB1 ARG 695 HG3 0.03 0.15 -0.03 -0.04 1.67 1.78 1xyfB1 ARG 695 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1xyfB1 ARG 695 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1xyfB1 GLY 696 H -0.01 0.28 -0.36 -0.55 8.43 7.79 1xyfB1 GLY 696 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 1xyfB1 GLY 696 HA3 -0.02 0.00 0.38 -0.51 4.01 3.86 1xyfB1 VAL 697 H -0.08 0.42 -0.06 -0.55 8.24 7.97 1xyfB1 VAL 697 HA -0.16 0.07 0.50 -0.75 4.13 3.79 1xyfB1 VAL 697 HB -0.47 -0.08 0.08 -0.04 2.12 1.62 1xyfB1 VAL 697 HG13 -0.79 -0.02 -0.12 -0.04 0.97 -0.01 1xyfB1 VAL 697 HG23 -0.34 -0.01 -0.04 -0.04 0.95 0.52 1xyfB1 PRO 698 HA -0.01 0.12 0.49 -0.51 4.44 4.52 1xyfB1 PRO 698 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 1xyfB1 PRO 698 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1xyfB1 PRO 698 HG2 0.07 -0.08 -0.18 -0.04 2.03 1.81 1xyfB1 PRO 698 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1xyfB1 PRO 698 HD2 -0.09 -0.04 0.17 -0.04 3.68 3.68 1xyfB1 PRO 698 HD3 -0.04 0.29 0.25 -0.04 3.65 4.10 1xyfB1 ILE 699 H -0.03 0.44 0.24 -0.55 8.25 8.35 1xyfB1 ILE 699 HA -0.05 0.08 0.75 -0.75 4.18 4.20 1xyfB1 ILE 699 HB -0.61 -0.06 -0.14 -0.04 1.89 1.04 1xyfB1 ILE 699 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 1xyfB1 ILE 699 HG13 -0.11 0.05 0.16 -0.04 1.21 1.28 1xyfB1 ILE 699 HG23 -0.01 0.07 -0.04 -0.04 0.93 0.91 1xyfB1 ILE 699 HD13 -0.26 -0.05 -0.03 -0.04 0.88 0.51 1xyfB1 ASP 700 H 0.12 0.58 0.37 -0.55 8.40 8.92 1xyfB1 ASP 700 HA 0.06 0.34 1.19 -0.75 4.63 5.47 1xyfB1 ASP 700 HB2 0.11 -0.15 0.08 -0.04 2.71 2.72 1xyfB1 ASP 700 HB3 0.08 0.04 0.14 -0.04 2.70 2.92 1xyfB1 CYS 701 H 0.11 0.34 0.29 -0.55 8.50 8.70 1xyfB1 CYS 701 HA 0.09 0.37 0.66 -0.75 4.58 4.95 1xyfB1 CYS 701 HB2 0.09 -0.05 -0.24 -0.04 2.97 2.73 1xyfB1 CYS 701 HB3 0.10 0.11 -0.14 -0.04 2.97 2.99 1xyfB1 VAL 702 H 0.07 0.56 0.25 -0.55 8.24 8.58 1xyfB1 VAL 702 HA -0.03 0.13 0.93 -0.75 4.13 4.41 1xyfB1 VAL 702 HB -0.14 0.02 0.09 -0.04 2.12 2.05 1xyfB1 VAL 702 HG13 -0.85 -0.03 -0.14 -0.04 0.97 -0.09 1xyfB1 VAL 702 HG23 0.14 0.01 -0.14 -0.04 0.95 0.92 1xyfB1 GLY 703 H -0.20 0.82 0.37 -0.55 8.43 8.87 1xyfB1 GLY 703 HA2 -0.03 0.30 0.94 -0.51 4.01 4.71 1xyfB1 GLY 703 HA3 -0.12 -0.05 0.28 -0.51 4.01 3.60 1xyfB1 PHE 704 H 0.22 0.80 0.30 -0.55 8.34 9.11 1xyfB1 PHE 704 HA -0.05 0.12 0.85 -0.75 4.62 4.79 1xyfB1 PHE 704 HB2 0.18 0.07 0.20 -0.04 3.15 3.55 1xyfB1 PHE 704 HB3 0.12 -0.16 0.02 -0.04 3.06 2.99 1xyfB1 PHE 704 HD2 0.05 0.01 -0.12 -0.04 7.28 7.18 1xyfB1 PHE 704 HE2 -0.23 0.11 -0.05 -0.04 7.38 7.17 1xyfB1 PHE 704 HZ -1.18 0.06 -0.11 -0.04 7.32 6.05 1xyfB1 GLN 705 H -0.10 0.71 0.23 -0.55 8.47 8.76 1xyfB1 GLN 705 HA -0.32 -0.05 0.30 -0.75 4.36 3.54 1xyfB1 GLN 705 HB2 -0.09 -0.16 0.05 -0.04 2.15 1.91 1xyfB1 GLN 705 HB3 -0.58 0.09 -0.09 -0.04 2.02 1.40 1xyfB1 GLN 705 HG2 -0.33 0.04 -0.16 -0.04 2.40 1.91 1xyfB1 GLN 705 HG3 -0.15 0.15 -0.22 -0.04 2.39 2.13 1xyfB1 GLN 705 HE21 0.03 0.03 -0.14 -0.04 6.97 6.84 1xyfB1 GLN 705 HE22 -0.15 0.00 -0.29 -0.04 7.69 7.22 1xyfB1 SER 706 H -0.19 -0.05 -0.20 -0.55 8.46 7.47 1xyfB1 SER 706 HA -0.86 -0.06 0.22 -0.75 4.49 3.04 1xyfB1 SER 706 HB2 -0.22 0.16 -0.04 -0.04 3.95 3.82 1xyfB1 SER 706 HB3 -0.44 -0.02 0.13 -0.04 3.93 3.57 1xyfB1 HIS 707 H -0.25 -0.06 -0.07 -0.55 8.41 7.49 1xyfB1 HIS 707 HA -0.04 0.27 0.87 -0.75 4.63 4.98 1xyfB1 HIS 707 HB2 0.02 -0.14 0.16 -0.04 3.26 3.27 1xyfB1 HIS 707 HB3 0.13 0.02 0.03 -0.04 3.20 3.34 1xyfB1 HIS 707 HD2 -0.08 -0.14 -0.06 -0.04 6.97 6.64 1xyfB1 HIS 707 HE1 -0.57 -0.02 -0.03 -0.04 7.75 7.08 1xyfB1 PHE 708 H 0.07 0.70 0.29 -0.55 8.34 8.84 1xyfB1 PHE 708 HA 0.12 0.35 1.03 -0.75 4.62 5.36 1xyfB1 PHE 708 HB2 0.00 0.00 0.22 -0.04 3.15 3.33 1xyfB1 PHE 708 HB3 0.07 -0.09 0.13 -0.04 3.06 3.12 1xyfB1 PHE 708 HD2 0.00 0.17 -0.11 -0.04 7.28 7.31 1xyfB1 PHE 708 HE2 -0.14 0.00 -0.05 -0.04 7.38 7.15 1xyfB1 PHE 708 HZ -0.74 0.04 -0.02 -0.04 7.32 6.55 1xyfB1 ASN 709 H 0.24 0.55 0.11 -0.55 8.53 8.89 1xyfB1 ASN 709 HA 0.10 0.11 0.59 -0.75 4.76 4.81 1xyfB1 ASN 709 HB2 0.04 -0.06 0.18 -0.04 2.88 3.00 1xyfB1 ASN 709 HB3 0.05 0.13 -0.04 -0.04 2.79 2.88 1xyfB1 ASN 709 HD21 0.01 0.04 -0.09 -0.04 7.03 6.94 1xyfB1 ASN 709 HD22 -0.02 0.05 -0.16 -0.04 7.74 7.57 1xyfB1 SER 710 H 0.05 0.20 0.13 -0.55 8.46 8.29 1xyfB1 SER 710 HA 0.07 0.15 0.45 -0.75 4.49 4.41 1xyfB1 SER 710 HB2 0.04 0.07 0.12 -0.04 3.95 4.14 1xyfB1 SER 710 HB3 0.04 0.01 0.10 -0.04 3.93 4.04 1xyfB1 GLY 711 H 0.06 -0.02 -0.26 -0.55 8.43 7.66 1xyfB1 GLY 711 HA2 0.05 0.19 0.66 -0.51 4.01 4.40 1xyfB1 GLY 711 HA3 0.03 0.00 0.26 -0.51 4.01 3.80 1xyfB1 SER 712 H 0.13 0.01 -0.41 -0.55 8.46 7.64 1xyfB1 SER 712 HA 0.29 0.18 0.67 -0.75 4.49 4.88 1xyfB1 SER 712 HB2 0.04 0.06 -0.09 -0.04 3.95 3.92 1xyfB1 SER 712 HB3 0.16 -0.05 0.13 -0.04 3.93 4.14 1xyfB1 PRO 713 HA 0.18 -0.01 0.63 -0.51 4.44 4.74 1xyfB1 PRO 713 HB2 0.05 0.10 0.02 -0.04 2.28 2.42 1xyfB1 PRO 713 HB3 0.09 0.01 0.08 -0.04 2.02 2.15 1xyfB1 PRO 713 HG2 0.10 -0.01 -0.03 -0.04 2.03 2.05 1xyfB1 PRO 713 HG3 0.10 0.07 0.01 -0.04 2.03 2.17 1xyfB1 PRO 713 HD2 0.28 0.08 -0.01 -0.04 3.68 3.99 1xyfB1 PRO 713 HD3 0.15 0.23 -0.38 -0.04 3.65 3.60 1xyfB1 TYR 714 H -0.07 0.06 0.15 -0.55 8.29 7.88 1xyfB1 TYR 714 HA -0.85 0.01 0.44 -0.75 4.56 3.42 1xyfB1 TYR 714 HB2 -1.73 0.02 0.09 -0.04 3.06 1.39 1xyfB1 TYR 714 HB3 -0.50 -0.03 0.10 -0.04 2.98 2.51 1xyfB1 TYR 714 HD2 -0.55 -0.02 -0.13 -0.04 7.15 6.40 1xyfB1 TYR 714 HE2 0.05 0.03 -0.15 -0.04 6.85 6.74 1xyfB1 ASN 715 H -0.93 0.20 0.16 -0.55 8.53 7.41 1xyfB1 ASN 715 HA -0.41 0.23 0.79 -0.75 4.76 4.61 1xyfB1 ASN 715 HB2 -0.30 0.19 -0.12 -0.04 2.88 2.61 1xyfB1 ASN 715 HB3 -0.39 -0.10 0.05 -0.04 2.79 2.31 1xyfB1 ASN 715 HD21 -0.11 0.05 0.02 -0.04 7.03 6.95 1xyfB1 ASN 715 HD22 -0.14 0.10 -0.01 -0.04 7.74 7.65 1xyfB1 SER 716 H -0.26 0.25 0.11 -0.55 8.46 8.01 1xyfB1 SER 716 HA -0.18 0.12 0.34 -0.75 4.49 4.02 1xyfB1 SER 716 HB2 -0.00 0.09 0.10 -0.04 3.95 4.10 1xyfB1 SER 716 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1xyfB1 ASN 717 H -0.17 0.06 -0.36 -0.55 8.53 7.51 1xyfB1 ASN 717 HA -0.06 0.16 0.44 -0.75 4.76 4.54 1xyfB1 ASN 717 HB2 -0.00 0.07 0.17 -0.04 2.88 3.07 1xyfB1 ASN 717 HB3 -0.06 0.07 0.09 -0.04 2.79 2.85 1xyfB1 ASN 717 HD21 -0.15 -0.11 0.01 -0.04 7.03 6.74 1xyfB1 ASN 717 HD22 -0.03 0.14 0.02 -0.04 7.74 7.83 1xyfB1 PHE 718 H -0.07 0.44 -0.62 -0.55 8.34 7.54 1xyfB1 PHE 718 HA -0.09 0.25 0.46 -0.75 4.62 4.48 1xyfB1 PHE 718 HB2 -0.22 -0.04 0.12 -0.04 3.15 2.96 1xyfB1 PHE 718 HB3 -0.04 0.05 0.04 -0.04 3.06 3.08 1xyfB1 PHE 718 HD2 0.09 0.15 0.09 -0.04 7.28 7.58 1xyfB1 PHE 718 HE2 -0.17 0.04 -0.00 -0.04 7.38 7.20 1xyfB1 PHE 718 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 1xyfB1 ARG 719 H -0.01 0.42 -0.12 -0.55 8.46 8.20 1xyfB1 ARG 719 HA -0.28 0.12 0.50 -0.75 4.34 3.93 1xyfB1 ARG 719 HB2 -0.03 0.00 0.13 -0.04 1.90 1.96 1xyfB1 ARG 719 HB3 -0.06 0.01 0.08 -0.04 1.80 1.78 1xyfB1 ARG 719 HG2 -0.10 -0.03 -0.08 -0.04 1.67 1.42 1xyfB1 ARG 719 HG3 -0.10 0.12 0.09 -0.04 1.67 1.73 1xyfB1 ARG 719 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1xyfB1 ARG 719 HD3 -0.05 0.08 -0.02 -0.04 3.22 3.19 1xyfB1 THR 720 H -0.09 0.16 -0.24 -0.55 8.28 7.55 1xyfB1 THR 720 HA -0.17 0.14 0.52 -0.75 4.39 4.13 1xyfB1 THR 720 HB -0.30 0.04 0.07 -0.04 4.32 4.09 1xyfB1 THR 720 HG23 -0.12 -0.00 0.03 -0.04 1.22 1.08 1xyfB1 THR 721 H -0.01 0.31 -0.15 -0.55 8.28 7.88 1xyfB1 THR 721 HA 0.30 0.03 0.38 -0.75 4.39 4.34 1xyfB1 THR 721 HB 0.07 0.16 0.22 -0.04 4.32 4.72 1xyfB1 THR 721 HG23 0.52 0.01 -0.12 -0.04 1.22 1.58 1xyfB1 LEU 722 H -0.30 0.53 -0.12 -0.55 8.37 7.93 1xyfB1 LEU 722 HA -0.25 -0.01 0.31 -0.75 4.35 3.65 1xyfB1 LEU 722 HB2 -0.35 0.14 0.12 -0.04 1.64 1.51 1xyfB1 LEU 722 HB3 -0.27 0.01 -0.04 -0.04 1.64 1.30 1xyfB1 LEU 722 HG -1.30 0.13 0.07 -0.04 1.64 0.50 1xyfB1 LEU 722 HD13 -0.66 -0.01 -0.14 -0.04 0.93 0.08 1xyfB1 LEU 722 HD23 -0.84 -0.03 -0.05 -0.04 0.89 -0.07 1xyfB1 GLN 723 H -0.13 0.40 -0.27 -0.55 8.47 7.92 1xyfB1 GLN 723 HA -0.04 0.03 0.49 -0.75 4.36 4.08 1xyfB1 GLN 723 HB2 -0.14 0.02 0.16 -0.04 2.15 2.15 1xyfB1 GLN 723 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.89 1xyfB1 GLN 723 HG2 -0.08 -0.01 0.04 -0.04 2.40 2.32 1xyfB1 GLN 723 HG3 -0.11 0.13 0.10 -0.04 2.39 2.47 1xyfB1 GLN 723 HE21 -0.07 -0.06 -0.04 -0.04 6.97 6.76 1xyfB1 GLN 723 HE22 -0.07 0.09 -0.04 -0.04 7.69 7.63 1xyfB1 ASN 724 H -0.12 0.58 -0.17 -0.55 8.53 8.27 1xyfB1 ASN 724 HA -0.15 0.02 0.39 -0.75 4.76 4.27 1xyfB1 ASN 724 HB2 -0.23 0.10 0.21 -0.04 2.88 2.91 1xyfB1 ASN 724 HB3 -0.55 -0.05 0.01 -0.04 2.79 2.15 1xyfB1 ASN 724 HD21 -1.65 -0.09 -0.08 -0.04 7.03 5.18 1xyfB1 ASN 724 HD22 -3.03 -0.06 -0.06 -0.04 7.74 4.55 1xyfB1 PHE 725 H 0.42 0.48 -0.15 -0.55 8.34 8.53 1xyfB1 PHE 725 HA 0.23 0.04 0.38 -0.75 4.62 4.52 1xyfB1 PHE 725 HB2 0.24 0.08 0.09 -0.04 3.15 3.52 1xyfB1 PHE 725 HB3 0.22 0.01 -0.09 -0.04 3.06 3.15 1xyfB1 PHE 725 HD2 0.25 0.20 -0.03 -0.04 7.28 7.67 1xyfB1 PHE 725 HE2 0.28 -0.02 -0.16 -0.04 7.38 7.44 1xyfB1 PHE 725 HZ 0.19 0.02 -0.08 -0.04 7.32 7.41 1xyfB1 ALA 726 H 0.17 0.52 -0.08 -0.55 8.40 8.46 1xyfB1 ALA 726 HA 0.11 0.38 0.46 -0.75 4.34 4.53 1xyfB1 ALA 726 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 1xyfB1 ALA 727 H 0.05 0.51 -0.35 -0.55 8.40 8.07 1xyfB1 ALA 727 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 1xyfB1 ALA 727 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1xyfB1 LEU 728 H 0.06 0.49 -0.59 -0.55 8.37 7.78 1xyfB1 LEU 728 HA -0.02 0.04 0.55 -0.75 4.35 4.16 1xyfB1 LEU 728 HB2 -0.00 0.21 0.06 -0.04 1.64 1.87 1xyfB1 LEU 728 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 1xyfB1 LEU 728 HG -0.09 0.15 0.02 -0.04 1.64 1.68 1xyfB1 LEU 728 HD13 -0.70 -0.05 -0.07 -0.04 0.93 0.07 1xyfB1 LEU 728 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.61 1xyfB1 GLY 729 H 0.03 0.56 -0.30 -0.55 8.43 8.18 1xyfB1 GLY 729 HA2 0.03 0.00 0.29 -0.51 4.01 3.82 1xyfB1 GLY 729 HA3 0.02 0.08 0.58 -0.51 4.01 4.17 1xyfB1 VAL 730 H 0.07 0.19 0.04 -0.55 8.24 7.99 1xyfB1 VAL 730 HA 0.06 0.28 0.86 -0.75 4.13 4.57 1xyfB1 VAL 730 HB 0.10 -0.05 -0.27 -0.04 2.12 1.86 1xyfB1 VAL 730 HG13 0.05 0.02 -0.32 -0.04 0.97 0.67 1xyfB1 VAL 730 HG23 0.20 0.01 -0.27 -0.04 0.95 0.84 1xyfB1 ASP 731 H 0.08 0.64 0.36 -0.55 8.40 8.93 1xyfB1 ASP 731 HA 0.07 0.12 0.76 -0.75 4.63 4.83 1xyfB1 ASP 731 HB2 0.08 -0.05 0.15 -0.04 2.71 2.85 1xyfB1 ASP 731 HB3 0.07 0.06 0.16 -0.04 2.70 2.95 1xyfB1 VAL 732 H 0.07 0.66 0.31 -0.55 8.24 8.72 1xyfB1 VAL 732 HA 0.17 0.17 1.00 -0.75 4.13 4.71 1xyfB1 VAL 732 HB 0.24 -0.08 0.10 -0.04 2.12 2.34 1xyfB1 VAL 732 HG13 0.22 0.03 -0.17 -0.04 0.97 1.01 1xyfB1 VAL 732 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1xyfB1 ALA 733 H 0.22 0.47 0.35 -0.55 8.40 8.89 1xyfB1 ALA 733 HA 0.05 0.16 0.67 -0.75 4.34 4.47 1xyfB1 ALA 733 HB3 0.12 0.02 -0.14 -0.04 1.41 1.37 1xyfB1 ILE 734 H 0.04 0.63 0.26 -0.55 8.25 8.63 1xyfB1 ILE 734 HA 0.16 0.17 0.84 -0.75 4.18 4.60 1xyfB1 ILE 734 HB 0.03 0.03 0.27 -0.04 1.89 2.18 1xyfB1 ILE 734 HG12 0.33 -0.05 -0.00 -0.04 1.49 1.73 1xyfB1 ILE 734 HG13 0.10 0.02 -0.09 -0.04 1.21 1.20 1xyfB1 ILE 734 HG23 0.08 -0.02 -0.03 -0.04 0.93 0.92 1xyfB1 ILE 734 HD13 0.21 0.00 -0.04 -0.04 0.88 1.01 1xyfB1 THR 735 H -0.04 0.36 -0.05 -0.55 8.28 8.00 1xyfB1 THR 735 HA -0.01 0.27 0.94 -0.75 4.39 4.84 1xyfB1 THR 735 HB -0.17 0.02 -0.18 -0.04 4.32 3.95 1xyfB1 THR 735 HG23 -0.02 0.03 -0.32 -0.04 1.22 0.87 1xyfB1 GLU 736 H -0.27 0.28 0.03 -0.55 8.60 8.09 1xyfB1 GLU 736 HA -0.03 0.13 0.51 -0.75 4.29 4.15 1xyfB1 GLU 736 HB2 -1.00 -0.08 0.06 -0.04 2.09 1.03 1xyfB1 GLU 736 HB3 -1.39 -0.03 0.04 -0.04 1.99 0.56 1xyfB1 GLU 736 HG2 -1.67 0.20 -0.37 -0.04 2.34 0.47 1xyfB1 GLU 736 HG3 -0.68 -0.16 -0.54 -0.04 2.34 0.91 1xyfB1 LEU 737 H 0.01 0.60 0.06 -0.55 8.37 8.49 1xyfB1 LEU 737 HA -0.11 0.30 0.61 -0.75 4.35 4.40 1xyfB1 LEU 737 HB2 0.05 -0.02 0.08 -0.04 1.64 1.70 1xyfB1 LEU 737 HB3 0.15 -0.00 0.12 -0.04 1.64 1.86 1xyfB1 LEU 737 HG 0.17 -0.05 -0.26 -0.04 1.64 1.45 1xyfB1 LEU 737 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 1xyfB1 LEU 737 HD23 0.23 -0.00 -0.10 -0.04 0.89 0.98 1xyfB1 ASP 738 H 0.06 0.55 0.46 -0.55 8.40 8.92 1xyfB1 ASP 738 HA 0.32 0.16 0.40 -0.75 4.63 4.75 1xyfB1 ASP 738 HB2 0.33 -0.06 0.04 -0.04 2.71 2.98 1xyfB1 ASP 738 HB3 0.43 0.10 0.12 -0.04 2.70 3.31 1xyfB1 ILE 739 H 0.20 0.53 0.25 -0.55 8.25 8.68 1xyfB1 ILE 739 HA 0.15 0.27 1.06 -0.75 4.18 4.89 1xyfB1 ILE 739 HB -0.14 -0.01 0.11 -0.04 1.89 1.80 1xyfB1 ILE 739 HG12 0.09 0.02 -0.07 -0.04 1.49 1.49 1xyfB1 ILE 739 HG13 -0.38 -0.05 -0.41 -0.04 1.21 0.33 1xyfB1 ILE 739 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1xyfB1 ILE 739 HD13 -0.86 -0.00 -0.19 -0.04 0.88 -0.22 1xyfB1 GLN 740 H 0.11 0.66 0.29 -0.55 8.47 8.99 1xyfB1 GLN 740 HA 0.07 0.08 0.47 -0.75 4.36 4.22 1xyfB1 GLN 740 HB2 0.04 0.01 0.24 -0.04 2.15 2.40 1xyfB1 GLN 740 HB3 0.07 -0.13 0.29 -0.04 2.02 2.21 1xyfB1 GLN 740 HG2 0.04 0.07 -0.21 -0.04 2.40 2.25 1xyfB1 GLN 740 HG3 0.02 0.06 0.07 -0.04 2.39 2.51 1xyfB1 GLN 740 HE21 0.00 -0.01 0.03 -0.04 6.97 6.94 1xyfB1 GLN 740 HE22 -0.01 0.08 0.02 -0.04 7.69 7.73 1xyfB1 GLY 741 H 0.07 0.69 0.24 -0.55 8.43 8.88 1xyfB1 GLY 741 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 1xyfB1 GLY 741 HA3 0.04 0.02 0.60 -0.51 4.01 4.16 1xyfB1 ALA 742 H 0.14 0.58 -0.20 -0.55 8.40 8.37 1xyfB1 ALA 742 HA 0.35 -0.02 0.26 -0.75 4.34 4.17 1xyfB1 ALA 742 HB3 0.16 -0.02 0.02 -0.04 1.41 1.53 1xyfB1 SER 743 H 0.09 0.07 -0.28 -0.55 8.46 7.79 1xyfB1 SER 743 HA 0.03 0.16 0.36 -0.75 4.49 4.29 1xyfB1 SER 743 HB2 0.02 0.11 0.04 -0.04 3.95 4.08 1xyfB1 SER 743 HB3 0.01 0.00 0.08 -0.04 3.93 3.99 1xyfB1 SER 744 H 0.01 0.49 0.35 -0.55 8.46 8.76 1xyfB1 SER 744 HA 0.08 0.07 0.48 -0.75 4.49 4.36 1xyfB1 SER 744 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 1xyfB1 SER 744 HB3 0.03 0.04 0.00 -0.04 3.93 3.95 1xyfB1 SER 745 H 0.00 0.07 -0.08 -0.55 8.46 7.90 1xyfB1 SER 745 HA 0.00 0.17 0.43 -0.75 4.49 4.34 1xyfB1 SER 745 HB2 -0.01 -0.09 0.05 -0.04 3.95 3.85 1xyfB1 SER 745 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.86 1xyfB1 THR 746 H -0.04 0.07 -0.24 -0.55 8.28 7.52 1xyfB1 THR 746 HA -0.30 0.08 0.47 -0.75 4.39 3.89 1xyfB1 THR 746 HB -0.14 0.09 0.01 -0.04 4.32 4.24 1xyfB1 THR 746 HG23 -0.40 -0.00 -0.07 -0.04 1.22 0.70 1xyfB1 TYR 747 H 0.08 0.54 -0.21 -0.55 8.29 8.15 1xyfB1 TYR 747 HA -0.01 0.00 0.36 -0.75 4.56 4.16 1xyfB1 TYR 747 HB2 -0.00 0.17 0.07 -0.04 3.06 3.25 1xyfB1 TYR 747 HB3 0.01 0.05 -0.15 -0.04 2.98 2.85 1xyfB1 TYR 747 HD2 0.08 0.05 -0.16 -0.04 7.15 7.08 1xyfB1 TYR 747 HE2 0.16 0.04 -0.09 -0.04 6.85 6.91 1xyfB1 ALA 748 H 0.06 0.45 -0.28 -0.55 8.40 8.08 1xyfB1 ALA 748 HA 0.05 0.09 0.41 -0.75 4.34 4.14 1xyfB1 ALA 748 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1xyfB1 ALA 749 H -0.10 0.43 -0.24 -0.55 8.40 7.95 1xyfB1 ALA 749 HA -0.03 0.08 0.32 -0.75 4.34 3.96 1xyfB1 ALA 749 HB3 -0.23 0.01 0.09 -0.04 1.41 1.23 1xyfB1 VAL 750 H -0.29 0.58 -0.08 -0.55 8.24 7.89 1xyfB1 VAL 750 HA 0.12 -0.03 0.39 -0.75 4.13 3.86 1xyfB1 VAL 750 HB 0.00 0.12 0.06 -0.04 2.12 2.26 1xyfB1 VAL 750 HG13 0.28 -0.01 -0.10 -0.04 0.97 1.10 1xyfB1 VAL 750 HG23 -0.37 0.06 0.03 -0.04 0.95 0.63 1xyfB1 THR 751 H 0.06 0.36 -0.39 -0.55 8.28 7.76 1xyfB1 THR 751 HA 0.12 0.00 0.37 -0.75 4.39 4.13 1xyfB1 THR 751 HB 0.07 0.16 0.17 -0.04 4.32 4.68 1xyfB1 THR 751 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 1xyfB1 ASN 752 H 0.03 0.54 -0.13 -0.55 8.53 8.42 1xyfB1 ASN 752 HA 0.02 0.11 0.34 -0.75 4.76 4.47 1xyfB1 ASN 752 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 1xyfB1 ASN 752 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1xyfB1 ASN 752 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 1xyfB1 ASN 752 HD22 0.01 -0.11 -0.11 -0.04 7.74 7.49 1xyfB1 ASP 753 H 0.05 0.34 -0.40 -0.55 8.40 7.83 1xyfB1 ASP 753 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1xyfB1 ASP 753 HB2 0.10 0.16 0.15 -0.04 2.71 3.08 1xyfB1 ASP 753 HB3 -0.14 -0.08 -0.05 -0.04 2.70 2.40 1xyfB1 CYS 754 H 0.01 0.42 -0.12 -0.55 8.50 8.26 1xyfB1 CYS 754 HA -0.08 -0.04 0.43 -0.75 4.58 4.14 1xyfB1 CYS 754 HB2 -0.00 -0.12 0.06 -0.04 2.97 2.87 1xyfB1 CYS 754 HB3 0.01 0.16 0.11 -0.04 2.97 3.21 1xyfB1 LEU 755 H 0.00 0.40 -0.14 -0.55 8.37 8.08 1xyfB1 LEU 755 HA -0.01 0.13 0.35 -0.75 4.35 4.06 1xyfB1 LEU 755 HB2 0.00 -0.02 0.05 -0.04 1.64 1.64 1xyfB1 LEU 755 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1xyfB1 LEU 755 HG 0.02 0.05 -0.02 -0.04 1.64 1.66 1xyfB1 LEU 755 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.71 1xyfB1 LEU 755 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1xyfB1 ALA 756 H -0.03 0.23 -0.60 -0.55 8.40 7.45 1xyfB1 ALA 756 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1xyfB1 ALA 756 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 1xyfB1 VAL 757 H -0.05 0.45 -0.25 -0.55 8.24 7.84 1xyfB1 VAL 757 HA -0.04 0.04 0.80 -0.75 4.13 4.16 1xyfB1 VAL 757 HB -0.08 0.06 0.18 -0.04 2.12 2.23 1xyfB1 VAL 757 HG13 -0.05 -0.06 -0.12 -0.04 0.97 0.70 1xyfB1 VAL 757 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.74 1xyfB1 SER 758 H -0.02 0.14 0.11 -0.55 8.46 8.15 1xyfB1 SER 758 HA -0.01 0.23 0.36 -0.75 4.49 4.32 1xyfB1 SER 758 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1xyfB1 SER 758 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1xyfB1 ARG 759 H -0.01 -0.02 -0.32 -0.55 8.46 7.56 1xyfB1 ARG 759 HA 0.02 0.24 0.73 -0.75 4.34 4.57 1xyfB1 ARG 759 HB2 0.02 -0.06 0.08 -0.04 1.90 1.89 1xyfB1 ARG 759 HB3 0.04 -0.09 0.26 -0.04 1.80 1.97 1xyfB1 ARG 759 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1xyfB1 ARG 759 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.52 1xyfB1 ARG 759 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 1xyfB1 ARG 759 HD3 0.05 0.19 -0.12 -0.04 3.22 3.29 1xyfB1 CYS 760 H -0.02 0.63 -0.36 -0.55 8.50 8.21 1xyfB1 CYS 760 HA -0.01 0.04 0.80 -0.75 4.58 4.66 1xyfB1 CYS 760 HB2 -0.07 -0.14 0.16 -0.04 2.97 2.89 1xyfB1 CYS 760 HB3 -0.05 0.42 0.26 -0.04 2.97 3.56 1xyfB1 LEU 761 H -0.00 0.56 0.37 -0.55 8.37 8.76 1xyfB1 LEU 761 HA -0.03 0.21 0.45 -0.75 4.35 4.23 1xyfB1 LEU 761 HB2 0.08 -0.11 0.07 -0.04 1.64 1.64 1xyfB1 LEU 761 HB3 0.18 -0.03 -0.00 -0.04 1.64 1.74 1xyfB1 LEU 761 HG 0.06 0.14 0.10 -0.04 1.64 1.90 1xyfB1 LEU 761 HD13 0.13 -0.04 -0.11 -0.04 0.93 0.87 1xyfB1 LEU 761 HD23 0.07 0.02 -0.03 -0.04 0.89 0.90 1xyfB1 GLY 762 H -0.23 0.16 0.07 -0.55 8.43 7.88 1xyfB1 GLY 762 HA2 -0.41 0.16 0.35 -0.51 4.01 3.60 1xyfB1 GLY 762 HA3 -1.55 0.02 0.52 -0.51 4.01 2.50 1xyfB1 ILE 763 H -0.41 0.55 0.24 -0.55 8.25 8.09 1xyfB1 ILE 763 HA -0.12 0.16 1.03 -0.75 4.18 4.50 1xyfB1 ILE 763 HB -0.80 0.03 0.08 -0.04 1.89 1.16 1xyfB1 ILE 763 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.25 1xyfB1 ILE 763 HG13 -0.11 -0.01 -0.35 -0.04 1.21 0.70 1xyfB1 ILE 763 HG23 -0.13 -0.03 -0.19 -0.04 0.93 0.55 1xyfB1 ILE 763 HD13 0.14 0.02 -0.05 -0.04 0.88 0.94 1xyfB1 THR 764 H -0.04 0.47 0.08 -0.55 8.28 8.23 1xyfB1 THR 764 HA -0.05 0.17 0.79 -0.75 4.39 4.54 1xyfB1 THR 764 HB 0.07 0.02 0.01 -0.04 4.32 4.37 1xyfB1 THR 764 HG23 0.16 -0.05 -0.48 -0.04 1.22 0.80 1xyfB1 VAL 765 H 0.04 0.57 0.20 -0.55 8.24 8.49 1xyfB1 VAL 765 HA 0.21 0.12 0.86 -0.75 4.13 4.57 1xyfB1 VAL 765 HB 0.33 0.00 0.03 -0.04 2.12 2.45 1xyfB1 VAL 765 HG13 0.44 -0.02 -0.08 -0.04 0.97 1.27 1xyfB1 VAL 765 HG23 0.33 0.03 0.10 -0.04 0.95 1.37 1xyfB1 TRP 766 H 0.40 0.73 -0.04 -0.55 7.97 8.51 1xyfB1 TRP 766 HA -0.05 0.08 0.54 -0.75 4.62 4.44 1xyfB1 TRP 766 HB2 0.05 0.03 -0.20 -0.04 3.23 3.07 1xyfB1 TRP 766 HB3 0.19 -0.07 0.07 -0.04 3.23 3.38 1xyfB1 TRP 766 HD1 -0.64 -0.11 -0.01 -0.04 7.22 6.41 1xyfB1 TRP 766 HE1 -0.63 -0.02 -0.04 -0.04 10.20 9.47 1xyfB1 TRP 766 HE3 -0.15 0.08 -0.19 -0.04 7.59 7.28 1xyfB1 TRP 766 HZ2 -0.31 0.08 -0.03 -0.04 7.44 7.13 1xyfB1 TRP 766 HZ3 -0.27 0.08 -0.16 -0.04 7.13 6.73 1xyfB1 TRP 766 HH2 -0.61 0.06 -0.16 -0.04 7.19 6.44 1xyfB1 GLY 767 H -0.13 0.32 0.13 -0.55 8.43 8.20 1xyfB1 GLY 767 HA2 -0.20 0.09 0.34 -0.51 4.01 3.73 1xyfB1 GLY 767 HA3 -0.00 0.14 0.65 -0.51 4.01 4.28 1xyfB1 VAL 768 H 0.02 0.06 0.09 -0.55 8.24 7.87 1xyfB1 VAL 768 HA 0.08 0.22 0.69 -0.75 4.13 4.36 1xyfB1 VAL 768 HB -0.06 -0.13 0.19 -0.04 2.12 2.08 1xyfB1 VAL 768 HG13 -0.21 0.04 -0.09 -0.04 0.97 0.67 1xyfB1 VAL 768 HG23 -0.43 0.04 -0.02 -0.04 0.95 0.50 1xyfB1 ARG 769 H 0.12 0.05 0.12 -0.55 8.46 8.20 1xyfB1 ARG 769 HA 0.21 0.34 0.76 -0.75 4.34 4.90 1xyfB1 ARG 769 HB2 0.11 -0.10 -0.03 -0.04 1.90 1.84 1xyfB1 ARG 769 HB3 0.11 -0.01 -0.21 -0.04 1.80 1.65 1xyfB1 ARG 769 HG2 0.09 0.10 -0.14 -0.04 1.67 1.68 1xyfB1 ARG 769 HG3 0.03 -0.07 -0.19 -0.04 1.67 1.40 1xyfB1 ARG 769 HD2 0.06 0.16 -0.11 -0.04 3.22 3.29 1xyfB1 ARG 769 HD3 0.03 0.07 -0.15 -0.04 3.22 3.13 1xyfB1 ASP 770 H 0.13 0.58 0.15 -0.55 8.40 8.71 1xyfB1 ASP 770 HA 0.12 0.02 0.30 -0.75 4.63 4.32 1xyfB1 ASP 770 HB2 0.07 -0.14 0.17 -0.04 2.71 2.77 1xyfB1 ASP 770 HB3 0.07 0.09 0.06 -0.04 2.70 2.88 1xyfB1 THR 771 H 0.07 0.07 -0.32 -0.55 8.28 7.56 1xyfB1 THR 771 HA 0.05 0.14 0.57 -0.75 4.39 4.39 1xyfB1 THR 771 HB 0.03 0.08 0.09 -0.04 4.32 4.48 1xyfB1 THR 771 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 1xyfB1 ASP 772 H 0.09 0.51 -0.38 -0.55 8.40 8.07 1xyfB1 ASP 772 HA 0.03 0.16 0.71 -0.75 4.63 4.77 1xyfB1 ASP 772 HB2 0.10 0.04 0.08 -0.04 2.71 2.89 1xyfB1 ASP 772 HB3 0.06 -0.02 0.13 -0.04 2.70 2.84 1xyfB1 SER 773 H 0.11 0.20 -0.32 -0.55 8.46 7.90 1xyfB1 SER 773 HA 0.24 0.16 0.53 -0.75 4.49 4.66 1xyfB1 SER 773 HB2 0.21 0.05 -0.04 -0.04 3.95 4.12 1xyfB1 SER 773 HB3 0.13 0.23 0.01 -0.04 3.93 4.26 1xyfB1 TRP 774 H 0.82 0.24 0.13 -0.55 7.97 8.62 1xyfB1 TRP 774 HA 0.04 0.14 0.48 -0.75 4.62 4.53 1xyfB1 TRP 774 HB2 0.08 0.01 0.11 -0.04 3.23 3.39 1xyfB1 TRP 774 HB3 0.13 0.05 0.09 -0.04 3.23 3.46 1xyfB1 TRP 774 HD1 0.24 -0.07 0.09 -0.04 7.22 7.45 1xyfB1 TRP 774 HE1 0.18 0.05 -0.06 -0.04 10.20 10.33 1xyfB1 TRP 774 HE3 0.03 0.01 -0.03 -0.04 7.59 7.56 1xyfB1 TRP 774 HZ2 -1.29 -0.00 -0.06 -0.04 7.44 6.05 1xyfB1 TRP 774 HZ3 -0.10 -0.00 -0.04 -0.04 7.13 6.94 1xyfB1 TRP 774 HH2 -0.48 -0.03 -0.05 -0.04 7.19 6.58 1xyfB1 ARG 775 H 0.02 0.03 -0.53 -0.55 8.46 7.42 1xyfB1 ARG 775 HA -0.26 0.20 0.64 -0.75 4.34 4.16 1xyfB1 ARG 775 HB2 -0.33 0.01 0.02 -0.04 1.90 1.56 1xyfB1 ARG 775 HB3 -0.30 -0.04 0.12 -0.04 1.80 1.54 1xyfB1 ARG 775 HG2 -0.88 0.08 -0.06 -0.04 1.67 0.77 1xyfB1 ARG 775 HG3 -2.29 -0.03 -0.41 -0.04 1.67 -1.09 1xyfB1 ARG 775 HD2 -0.59 0.01 -0.09 -0.04 3.22 2.51 1xyfB1 ARG 775 HD3 -0.42 -0.03 -0.07 -0.04 3.22 2.66 1xyfB1 SER 776 H 0.00 0.40 -0.20 -0.55 8.46 8.11 1xyfB1 SER 776 HA 0.05 0.08 0.38 -0.75 4.49 4.25 1xyfB1 SER 776 HB2 0.04 -0.09 0.04 -0.04 3.95 3.90 1xyfB1 SER 776 HB3 0.05 0.17 0.21 -0.04 3.93 4.33 1xyfB1 GLY 777 H -0.03 0.10 -0.33 -0.55 8.43 7.63 1xyfB1 GLY 777 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 1xyfB1 GLY 777 HA3 -0.02 0.05 0.25 -0.51 4.01 3.78 1xyfB1 ASP 778 H -0.02 0.52 -0.45 -0.55 8.40 7.90 1xyfB1 ASP 778 HA 0.00 0.19 0.81 -0.75 4.63 4.88 1xyfB1 ASP 778 HB2 -0.02 0.19 0.06 -0.04 2.71 2.89 1xyfB1 ASP 778 HB3 0.02 -0.18 0.14 -0.04 2.70 2.64 1xyfB1 THR 779 H 0.03 0.55 -0.19 -0.55 8.28 8.12 1xyfB1 THR 779 HA 0.06 -0.06 0.35 -0.75 4.39 3.99 1xyfB1 THR 779 HB 0.04 -0.05 0.14 -0.04 4.32 4.40 1xyfB1 THR 779 HG23 0.02 0.01 -0.03 -0.04 1.22 1.19 1xyfB1 PRO 780 HA 0.19 0.31 0.71 -0.51 4.44 5.14 1xyfB1 PRO 780 HB2 0.22 -0.14 -0.03 -0.04 2.28 2.30 1xyfB1 PRO 780 HB3 0.12 -0.00 -0.27 -0.04 2.02 1.82 1xyfB1 PRO 780 HG2 0.22 0.04 -0.18 -0.04 2.03 2.07 1xyfB1 PRO 780 HG3 0.10 0.03 -0.12 -0.04 2.03 2.00 1xyfB1 PRO 780 HD2 0.12 0.03 0.05 -0.04 3.68 3.84 1xyfB1 PRO 780 HD3 0.07 0.11 -0.07 -0.04 3.65 3.71 1xyfB1 LEU 781 H 0.16 0.01 -0.27 -0.55 8.37 7.73 1xyfB1 LEU 781 HA 0.29 0.27 0.84 -0.75 4.35 4.99 1xyfB1 LEU 781 HB2 0.19 -0.09 -0.26 -0.04 1.64 1.44 1xyfB1 LEU 781 HB3 0.24 0.04 -0.07 -0.04 1.64 1.81 1xyfB1 LEU 781 HG 0.24 -0.16 -0.40 -0.04 1.64 1.28 1xyfB1 LEU 781 HD13 0.18 0.05 -0.60 -0.04 0.93 0.53 1xyfB1 LEU 781 HD23 0.32 0.09 -0.26 -0.04 0.89 1.00 1xyfB1 LEU 782 H 0.20 0.26 0.08 -0.55 8.37 8.36 1xyfB1 LEU 782 HA -0.16 0.13 0.76 -0.75 4.35 4.33 1xyfB1 LEU 782 HB2 0.13 0.12 0.03 -0.04 1.64 1.88 1xyfB1 LEU 782 HB3 -0.21 -0.05 0.09 -0.04 1.64 1.43 1xyfB1 LEU 782 HG -0.06 -0.04 -0.09 -0.04 1.64 1.41 1xyfB1 LEU 782 HD13 0.08 0.03 -0.05 -0.04 0.93 0.96 1xyfB1 LEU 782 HD23 -0.82 0.01 -0.29 -0.04 0.89 -0.25 1xyfB1 PHE 783 H 0.24 0.19 0.01 -0.55 8.34 8.22 1xyfB1 PHE 783 HA -0.01 0.32 0.78 -0.75 4.62 4.95 1xyfB1 PHE 783 HB2 0.06 0.05 0.00 -0.04 3.15 3.22 1xyfB1 PHE 783 HB3 -0.00 -0.02 -0.13 -0.04 3.06 2.86 1xyfB1 PHE 783 HD2 0.03 0.05 -0.29 -0.04 7.28 7.03 1xyfB1 PHE 783 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.23 1xyfB1 PHE 783 HZ -0.09 0.03 -0.02 -0.04 7.32 7.20 1xyfB1 ASN 784 H 0.07 0.62 0.19 -0.55 8.53 8.86 1xyfB1 ASN 784 HA 0.06 0.10 0.67 -0.75 4.76 4.84 1xyfB1 ASN 784 HB2 0.01 -0.05 0.20 -0.04 2.88 2.99 1xyfB1 ASN 784 HB3 -0.01 0.13 0.07 -0.04 2.79 2.94 1xyfB1 ASN 784 HD21 -0.05 0.13 -0.08 -0.04 7.03 6.99 1xyfB1 ASN 784 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1xyfB1 GLY 785 H 0.04 0.23 0.18 -0.55 8.43 8.33 1xyfB1 GLY 785 HA2 0.05 -0.05 0.41 -0.51 4.01 3.91 1xyfB1 GLY 785 HA3 0.03 0.12 0.35 -0.51 4.01 4.00 1xyfB1 ASP 786 H 0.02 -0.01 -0.34 -0.55 8.40 7.53 1xyfB1 ASP 786 HA 0.01 0.16 0.50 -0.75 4.63 4.54 1xyfB1 ASP 786 HB2 -0.00 -0.07 -0.06 -0.04 2.71 2.54 1xyfB1 ASP 786 HB3 -0.00 0.12 0.06 -0.04 2.70 2.84 1xyfB1 GLY 787 H 0.07 0.42 -0.35 -0.55 8.43 8.02 1xyfB1 GLY 787 HA2 0.06 -0.01 0.20 -0.51 4.01 3.74 1xyfB1 GLY 787 HA3 0.01 0.19 0.57 -0.51 4.01 4.27 1xyfB1 SER 788 H 0.06 -0.14 -0.12 -0.55 8.46 7.71 1xyfB1 SER 788 HA 0.03 0.24 0.77 -0.75 4.49 4.77 1xyfB1 SER 788 HB2 -0.03 -0.24 -0.03 -0.04 3.95 3.61 1xyfB1 SER 788 HB3 -0.06 0.23 -0.00 -0.04 3.93 4.05 1xyfB1 LYS 789 H -0.11 0.20 0.17 -0.55 8.42 8.13 1xyfB1 LYS 789 HA -0.67 0.13 0.57 -0.75 4.32 3.60 1xyfB1 LYS 789 HB2 -0.28 -0.01 0.13 -0.04 1.87 1.67 1xyfB1 LYS 789 HB3 -0.56 0.03 0.04 -0.04 1.79 1.25 1xyfB1 LYS 789 HG2 -1.05 0.02 0.05 -0.04 1.46 0.44 1xyfB1 LYS 789 HG3 -0.24 -0.01 0.12 -0.04 1.46 1.29 1xyfB1 LYS 789 HD2 -0.33 -0.02 0.02 -0.04 1.69 1.33 1xyfB1 LYS 789 HD3 -1.25 0.00 -0.01 -0.04 1.68 0.38 1xyfB1 LYS 789 HE2 -0.47 -0.00 0.03 -0.04 2.99 2.50 1xyfB1 LYS 789 HE3 -0.17 0.00 0.04 -0.04 2.99 2.82 1xyfB1 LYS 790 H -0.27 0.50 0.31 -0.55 8.42 8.40 1xyfB1 LYS 790 HA -0.09 0.14 0.58 -0.75 4.32 4.20 1xyfB1 LYS 790 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.79 1xyfB1 LYS 790 HB3 -0.06 -0.01 0.16 -0.04 1.79 1.84 1xyfB1 LYS 790 HG2 -0.06 -0.01 -0.07 -0.04 1.46 1.28 1xyfB1 LYS 790 HG3 -0.09 0.03 -0.17 -0.04 1.46 1.19 1xyfB1 LYS 790 HD2 0.01 -0.16 -0.47 -0.04 1.69 1.03 1xyfB1 LYS 790 HD3 -0.03 0.05 -0.40 -0.04 1.68 1.26 1xyfB1 LYS 790 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1xyfB1 LYS 790 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1xyfB1 ALA 791 H -0.04 0.24 0.15 -0.55 8.40 8.21 1xyfB1 ALA 791 HA 0.06 0.09 0.44 -0.75 4.34 4.18 1xyfB1 ALA 791 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1xyfB1 ALA 792 H -0.05 0.17 -0.13 -0.55 8.40 7.85 1xyfB1 ALA 792 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1xyfB1 ALA 792 HB3 -0.16 0.10 -0.03 -0.04 1.41 1.28 1xyfB1 TYR 793 H -0.07 0.22 -0.33 -0.55 8.29 7.56 1xyfB1 TYR 793 HA -0.30 0.02 0.35 -0.75 4.56 3.88 1xyfB1 TYR 793 HB2 -0.53 0.11 0.22 -0.04 3.06 2.82 1xyfB1 TYR 793 HB3 -0.28 0.21 0.09 -0.04 2.98 2.96 1xyfB1 TYR 793 HD2 -0.41 -0.01 -0.19 -0.04 7.15 6.50 1xyfB1 TYR 793 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 1xyfB1 THR 794 H 0.05 0.30 -0.30 -0.55 8.28 7.79 1xyfB1 THR 794 HA -0.00 0.07 0.48 -0.75 4.39 4.19 1xyfB1 THR 794 HB 0.07 0.16 0.15 -0.04 4.32 4.65 1xyfB1 THR 794 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1xyfB1 ALA 795 H -0.02 0.34 -0.10 -0.55 8.40 8.07 1xyfB1 ALA 795 HA 0.00 0.05 0.40 -0.75 4.34 4.04 1xyfB1 ALA 795 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1xyfB1 VAL 796 H -0.15 0.57 -0.16 -0.55 8.24 7.95 1xyfB1 VAL 796 HA -0.03 0.03 0.30 -0.75 4.13 3.68 1xyfB1 VAL 796 HB -0.35 0.08 0.11 -0.04 2.12 1.92 1xyfB1 VAL 796 HG13 -0.21 0.00 -0.15 -0.04 0.97 0.57 1xyfB1 VAL 796 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 1xyfB1 LEU 797 H -0.37 0.54 -0.14 -0.55 8.37 7.85 1xyfB1 LEU 797 HA -0.27 0.03 0.29 -0.75 4.35 3.64 1xyfB1 LEU 797 HB2 -0.62 0.04 0.10 -0.04 1.64 1.11 1xyfB1 LEU 797 HB3 -0.20 0.03 0.13 -0.04 1.64 1.56 1xyfB1 LEU 797 HG -0.10 0.02 -0.17 -0.04 1.64 1.35 1xyfB1 LEU 797 HD13 -0.19 -0.01 -0.30 -0.04 0.93 0.39 1xyfB1 LEU 797 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1xyfB1 ASN 798 H -0.09 0.60 -0.19 -0.55 8.53 8.30 1xyfB1 ASN 798 HA -0.04 0.05 0.41 -0.75 4.76 4.43 1xyfB1 ASN 798 HB2 -0.02 0.08 0.15 -0.04 2.88 3.05 1xyfB1 ASN 798 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 1xyfB1 ASN 798 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1xyfB1 ASN 798 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1xyfB1 ALA 799 H -0.04 0.48 -0.25 -0.55 8.40 8.05 1xyfB1 ALA 799 HA -0.01 -0.15 0.35 -0.75 4.34 3.77 1xyfB1 ALA 799 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1xyfB1 LEU 800 H -0.05 0.51 -0.12 -0.55 8.37 8.16 1xyfB1 LEU 800 HA 0.01 0.06 0.31 -0.75 4.35 3.97 1xyfB1 LEU 800 HB2 -0.08 0.06 0.02 -0.04 1.64 1.60 1xyfB1 LEU 800 HB3 -0.02 0.08 -0.32 -0.04 1.64 1.34 1xyfB1 LEU 800 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 1xyfB1 LEU 800 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.59 1xyfB1 LEU 800 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1xyfB1 ASN 801 H -0.04 0.38 -0.26 -0.55 8.53 8.06 1xyfB1 ASN 801 HA -0.02 0.13 0.64 -0.75 4.76 4.76 1xyfB1 ASN 801 HB2 -0.03 0.03 0.14 -0.04 2.88 2.98 1xyfB1 ASN 801 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.81 1xyfB1 ASN 801 HD21 -0.03 0.35 0.14 -0.04 7.03 7.45 1xyfB1 ASN 801 HD22 -0.03 -0.13 -0.02 -0.04 7.74 7.51 1xyfB1 GLY 802 H -0.01 0.35 -0.69 -0.55 8.43 7.53 1xyfB1 GLY 802 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1xyfB1 GLY 802 HA3 -0.01 0.16 0.91 -0.51 4.01 4.56 1xyfB1 GLY 803 H -0.01 0.47 -0.09 -0.55 8.43 8.26 1xyfB1 GLY 803 HA2 0.00 0.09 0.34 -0.51 4.01 3.92 1xyfB1 GLY 803 HA3 -0.00 -0.02 0.09 -0.51 4.01 3.56 1xyfB1 GLY 813 HA2 0.04 -0.04 0.20 -0.51 4.01 3.71 1xyfB1 GLY 813 HA3 0.05 -0.13 0.24 -0.51 4.01 3.66 1xyfB1 GLN 814 H 0.06 0.17 0.16 -0.55 8.47 8.31 1xyfB1 GLN 814 HA 0.18 0.40 0.74 -0.75 4.36 4.93 1xyfB1 GLN 814 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 1xyfB1 GLN 814 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 1xyfB1 GLN 814 HG2 0.05 0.15 0.01 -0.04 2.40 2.57 1xyfB1 GLN 814 HG3 0.05 -0.07 -0.07 -0.04 2.39 2.26 1xyfB1 GLN 814 HE21 0.01 -0.08 -0.13 -0.04 6.97 6.73 1xyfB1 GLN 814 HE22 -0.03 0.06 0.03 -0.04 7.69 7.71 1xyfB1 ILE 815 H 0.09 0.23 0.16 -0.55 8.25 8.18 1xyfB1 ILE 815 HA 0.02 0.28 0.85 -0.75 4.18 4.58 1xyfB1 ILE 815 HB -0.32 -0.04 0.15 -0.04 1.89 1.64 1xyfB1 ILE 815 HG12 -0.13 0.02 -0.12 -0.04 1.49 1.21 1xyfB1 ILE 815 HG13 -0.04 0.06 -0.53 -0.04 1.21 0.65 1xyfB1 ILE 815 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.49 1xyfB1 ILE 815 HD13 -0.53 -0.01 -0.13 -0.04 0.88 0.16 1xyfB1 LYS 816 H 0.08 0.72 0.19 -0.55 8.42 8.85 1xyfB1 LYS 816 HA 0.11 0.16 0.65 -0.75 4.32 4.49 1xyfB1 LYS 816 HB2 0.04 0.04 0.01 -0.04 1.87 1.91 1xyfB1 LYS 816 HB3 0.01 0.06 -0.30 -0.04 1.79 1.51 1xyfB1 LYS 816 HG2 0.03 0.01 -0.28 -0.04 1.46 1.18 1xyfB1 LYS 816 HG3 0.04 -0.07 -0.19 -0.04 1.46 1.20 1xyfB1 LYS 816 HD2 0.01 -0.00 -0.13 -0.04 1.69 1.53 1xyfB1 LYS 816 HD3 -0.00 0.04 -0.13 -0.04 1.68 1.55 1xyfB1 LYS 816 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1xyfB1 LYS 816 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 1xyfB1 GLY 817 H 0.07 0.77 0.26 -0.55 8.43 8.98 1xyfB1 GLY 817 HA2 -0.76 0.23 0.71 -0.51 4.01 3.68 1xyfB1 GLY 817 HA3 -0.52 -0.01 0.37 -0.51 4.01 3.34 1xyfB1 VAL 818 H -0.42 0.72 0.32 -0.55 8.24 8.31 1xyfB1 VAL 818 HA -0.13 0.04 0.39 -0.75 4.13 3.68 1xyfB1 VAL 818 HB -0.11 -0.02 0.03 -0.04 2.12 1.97 1xyfB1 VAL 818 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.66 1xyfB1 VAL 818 HG23 -0.22 0.06 0.12 -0.04 0.95 0.87 1xyfB1 GLY 819 H -0.31 0.38 -0.01 -0.55 8.43 7.95 1xyfB1 GLY 819 HA2 -0.12 0.06 0.35 -0.51 4.01 3.78 1xyfB1 GLY 819 HA3 -0.17 -0.05 0.10 -0.51 4.01 3.38 1xyfB1 SER 820 H -0.18 0.05 -0.34 -0.55 8.46 7.45 1xyfB1 SER 820 HA -0.07 0.22 0.96 -0.75 4.49 4.84 1xyfB1 SER 820 HB2 -0.04 0.24 0.17 -0.04 3.95 4.28 1xyfB1 SER 820 HB3 -0.08 0.07 0.06 -0.04 3.93 3.95 1xyfB1 GLY 821 H -0.10 0.56 0.02 -0.55 8.43 8.37 1xyfB1 GLY 821 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 1xyfB1 GLY 821 HA3 -0.04 0.05 0.45 -0.51 4.01 3.96 1xyfB1 ARG 822 H -0.03 0.01 -0.32 -0.55 8.46 7.57 1xyfB1 ARG 822 HA 0.01 0.12 0.85 -0.75 4.34 4.56 1xyfB1 ARG 822 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1xyfB1 ARG 822 HB3 0.04 -0.06 -0.17 -0.04 1.80 1.57 1xyfB1 ARG 822 HG2 -0.04 -0.03 -0.25 -0.04 1.67 1.31 1xyfB1 ARG 822 HG3 -0.03 0.26 -0.18 -0.04 1.67 1.68 1xyfB1 ARG 822 HD2 -0.00 0.05 -0.46 -0.04 3.22 2.77 1xyfB1 ARG 822 HD3 -0.06 -0.24 -0.39 -0.04 3.22 2.50 1xyfB1 CYS 823 H 0.06 0.47 0.22 -0.55 8.50 8.71 1xyfB1 CYS 823 HA 0.12 0.26 0.84 -0.75 4.58 5.04 1xyfB1 CYS 823 HB2 0.04 0.06 0.04 -0.04 2.97 3.08 1xyfB1 CYS 823 HB3 0.09 0.13 0.03 -0.04 2.97 3.18 1xyfB1 LEU 824 H 0.06 0.42 0.33 -0.55 8.37 8.63 1xyfB1 LEU 824 HA 0.00 0.08 0.45 -0.75 4.35 4.13 1xyfB1 LEU 824 HB2 -0.39 0.03 0.13 -0.04 1.64 1.37 1xyfB1 LEU 824 HB3 -0.35 -0.02 0.14 -0.04 1.64 1.37 1xyfB1 LEU 824 HG -0.39 0.02 -0.18 -0.04 1.64 1.04 1xyfB1 LEU 824 HD13 -0.59 0.00 -0.13 -0.04 0.93 0.17 1xyfB1 LEU 824 HD23 -1.71 -0.01 -0.13 -0.04 0.89 -1.00 1xyfB1 ASP 825 H 0.13 0.78 0.43 -0.55 8.40 9.19 1xyfB1 ASP 825 HA 0.19 0.30 0.99 -0.75 4.63 5.36 1xyfB1 ASP 825 HB2 0.16 0.05 -0.32 -0.04 2.71 2.55 1xyfB1 ASP 825 HB3 0.15 0.00 -0.20 -0.04 2.70 2.61 1xyfB1 VAL 826 H 0.06 0.54 0.19 -0.55 8.24 8.47 1xyfB1 VAL 826 HA 0.12 0.18 0.70 -0.75 4.13 4.38 1xyfB1 VAL 826 HB 0.04 -0.14 0.21 -0.04 2.12 2.19 1xyfB1 VAL 826 HG13 0.17 0.03 -0.11 -0.04 0.97 1.02 1xyfB1 VAL 826 HG23 -0.16 0.03 -0.09 -0.04 0.95 0.69 1xyfB1 PRO 827 HA -0.03 -0.06 0.33 -0.51 4.44 4.18 1xyfB1 PRO 827 HB2 0.03 -0.02 0.09 -0.04 2.28 2.34 1xyfB1 PRO 827 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1xyfB1 PRO 827 HG2 0.05 0.20 0.12 -0.04 2.03 2.36 1xyfB1 PRO 827 HG3 0.04 -0.01 0.04 -0.04 2.03 2.07 1xyfB1 PRO 827 HD2 0.08 0.10 0.14 -0.04 3.68 3.96 1xyfB1 PRO 827 HD3 0.08 0.35 0.42 -0.04 3.65 4.47 1xyfB1 ASN 828 H -0.07 0.13 0.14 -0.55 8.53 8.19 1xyfB1 ASN 828 HA -0.04 0.02 0.33 -0.75 4.76 4.31 1xyfB1 ASN 828 HB2 -0.01 0.11 -0.15 -0.04 2.88 2.80 1xyfB1 ASN 828 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 1xyfB1 ASN 828 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1xyfB1 ASN 828 HD22 -0.04 0.02 0.05 -0.04 7.74 7.73 1xyfB1 ALA 829 H 0.03 0.52 -0.43 -0.55 8.40 7.98 1xyfB1 ALA 829 HA 0.16 0.04 0.28 -0.75 4.34 4.07 1xyfB1 ALA 829 HB3 0.04 0.01 0.02 -0.04 1.41 1.43 1xyfB1 SER 830 H 0.04 0.47 -0.22 -0.55 8.46 8.21 1xyfB1 SER 830 HA -0.07 0.09 0.57 -0.75 4.49 4.33 1xyfB1 SER 830 HB2 -0.00 -0.20 0.06 -0.04 3.95 3.76 1xyfB1 SER 830 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 1xyfB1 THR 831 H -0.10 0.13 0.10 -0.55 8.28 7.86 1xyfB1 THR 831 HA -0.01 0.22 0.73 -0.75 4.39 4.58 1xyfB1 THR 831 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 1xyfB1 THR 831 HG23 -0.76 0.03 -0.16 -0.04 1.22 0.29 1xyfB1 THR 832 H 0.01 0.09 -0.16 -0.55 8.28 7.66 1xyfB1 THR 832 HA -0.01 0.08 0.63 -0.75 4.39 4.33 1xyfB1 THR 832 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1xyfB1 THR 832 HG23 0.02 0.09 -0.08 -0.04 1.22 1.21 1xyfB1 ASP 833 H -0.01 0.09 0.18 -0.55 8.40 8.11 1xyfB1 ASP 833 HA 0.08 0.11 0.36 -0.75 4.63 4.43 1xyfB1 ASP 833 HB2 0.00 0.00 0.13 -0.04 2.71 2.81 1xyfB1 ASP 833 HB3 0.13 0.03 0.11 -0.04 2.70 2.92 1xyfB1 GLY 834 H 0.23 0.58 0.33 -0.55 8.43 9.03 1xyfB1 GLY 834 HA2 0.15 -0.03 0.32 -0.51 4.01 3.93 1xyfB1 GLY 834 HA3 0.11 0.13 0.67 -0.51 4.01 4.42 1xyfB1 THR 835 H 0.11 0.40 -0.12 -0.55 8.28 8.12 1xyfB1 THR 835 HA 0.07 0.06 0.63 -0.75 4.39 4.40 1xyfB1 THR 835 HB 0.10 -0.06 0.07 -0.04 4.32 4.39 1xyfB1 THR 835 HG23 0.07 0.05 -0.07 -0.04 1.22 1.23 1xyfB1 GLN 836 H 0.07 0.11 0.25 -0.55 8.47 8.35 1xyfB1 GLN 836 HA 0.08 0.10 0.71 -0.75 4.36 4.50 1xyfB1 GLN 836 HB2 0.06 -0.04 0.16 -0.04 2.15 2.29 1xyfB1 GLN 836 HB3 0.06 -0.06 0.18 -0.04 2.02 2.15 1xyfB1 GLN 836 HG2 0.05 0.15 0.10 -0.04 2.40 2.65 1xyfB1 GLN 836 HG3 0.05 0.33 0.34 -0.04 2.39 3.07 1xyfB1 GLN 836 HE21 0.04 -0.07 0.06 -0.04 6.97 6.97 1xyfB1 GLN 836 HE22 0.04 0.37 0.24 -0.04 7.69 8.31 1xyfB1 VAL 837 H 0.05 0.43 0.38 -0.55 8.24 8.56 1xyfB1 VAL 837 HA 0.10 0.22 0.93 -0.75 4.13 4.62 1xyfB1 VAL 837 HB 0.07 0.03 0.03 -0.04 2.12 2.21 1xyfB1 VAL 837 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 1xyfB1 VAL 837 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.68 1xyfB1 GLN 838 H 0.09 0.63 0.39 -0.55 8.47 9.04 1xyfB1 GLN 838 HA 0.07 0.17 0.92 -0.75 4.36 4.76 1xyfB1 GLN 838 HB2 0.10 -0.06 -0.12 -0.04 2.15 2.03 1xyfB1 GLN 838 HB3 0.07 0.01 -0.29 -0.04 2.02 1.77 1xyfB1 GLN 838 HG2 0.08 0.09 -0.04 -0.04 2.40 2.49 1xyfB1 GLN 838 HG3 0.13 -0.02 -0.49 -0.04 2.39 1.96 1xyfB1 GLN 838 HE21 -0.05 -0.06 -0.06 -0.04 6.97 6.76 1xyfB1 GLN 838 HE22 -0.02 -0.03 -0.23 -0.04 7.69 7.38 1xyfB1 LEU 839 H 0.11 0.49 0.20 -0.55 8.37 8.63 1xyfB1 LEU 839 HA 0.15 0.33 0.60 -0.75 4.35 4.67 1xyfB1 LEU 839 HB2 0.09 -0.00 -0.00 -0.04 1.64 1.68 1xyfB1 LEU 839 HB3 0.08 -0.03 -0.19 -0.04 1.64 1.46 1xyfB1 LEU 839 HG 0.17 -0.02 -0.19 -0.04 1.64 1.56 1xyfB1 LEU 839 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 1xyfB1 LEU 839 HD23 0.25 -0.00 -0.25 -0.04 0.89 0.84 1xyfB1 TYR 840 H 0.16 0.54 0.20 -0.55 8.29 8.64 1xyfB1 TYR 840 HA 0.06 -0.04 0.51 -0.75 4.56 4.33 1xyfB1 TYR 840 HB2 0.08 0.04 -0.35 -0.04 3.06 2.79 1xyfB1 TYR 840 HB3 0.07 0.08 -0.17 -0.04 2.98 2.92 1xyfB1 TYR 840 HD2 0.19 0.12 -0.01 -0.04 7.15 7.41 1xyfB1 TYR 840 HE2 0.09 0.02 -0.02 -0.04 6.85 6.90 1xyfB1 ASP 841 H -0.92 0.07 0.12 -0.55 8.40 7.12 1xyfB1 ASP 841 HA -0.08 0.04 0.45 -0.75 4.63 4.29 1xyfB1 ASP 841 HB2 -0.13 -0.03 0.09 -0.04 2.71 2.60 1xyfB1 ASP 841 HB3 -0.02 0.11 0.06 -0.04 2.70 2.81 1xyfB1 CYS 842 H 0.02 0.13 0.29 -0.55 8.50 8.39 1xyfB1 CYS 842 HA -0.04 0.07 0.52 -0.75 4.58 4.37 1xyfB1 CYS 842 HB2 0.03 0.02 0.14 -0.04 2.97 3.12 1xyfB1 CYS 842 HB3 0.02 -0.01 0.03 -0.04 2.97 2.97 1xyfB1 HIS 843 H -0.17 0.31 0.19 -0.55 8.41 8.20 1xyfB1 HIS 843 HA 0.05 0.03 0.32 -0.75 4.63 4.27 1xyfB1 HIS 843 HB2 0.06 -0.04 0.02 -0.04 3.26 3.26 1xyfB1 HIS 843 HB3 0.07 0.20 0.02 -0.04 3.20 3.45 1xyfB1 HIS 843 HD2 0.06 0.02 -0.59 -0.04 6.97 6.41 1xyfB1 HIS 843 HE1 0.40 -0.07 -0.12 -0.04 7.75 7.91 1xyfB1 SER 844 H 0.14 0.15 0.08 -0.55 8.46 8.29 1xyfB1 SER 844 HA 0.05 0.08 0.52 -0.75 4.49 4.38 1xyfB1 SER 844 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 1xyfB1 SER 844 HB3 0.07 0.00 0.17 -0.04 3.93 4.12 1xyfB1 ALA 845 H 0.02 0.38 0.22 -0.55 8.40 8.48 1xyfB1 ALA 845 HA 0.08 0.10 0.55 -0.75 4.34 4.32 1xyfB1 ALA 845 HB3 0.18 0.04 -0.12 -0.04 1.41 1.48 1xyfB1 THR 846 H 0.03 0.23 0.14 -0.55 8.28 8.13 1xyfB1 THR 846 HA -0.07 0.11 0.48 -0.75 4.39 4.15 1xyfB1 THR 846 HB 0.10 -0.01 0.10 -0.04 4.32 4.47 1xyfB1 THR 846 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 1xyfB1 ASN 847 H 0.03 0.07 -0.31 -0.55 8.53 7.77 1xyfB1 ASN 847 HA -0.48 0.13 0.39 -0.75 4.76 4.04 1xyfB1 ASN 847 HB2 0.03 0.05 0.23 -0.04 2.88 3.15 1xyfB1 ASN 847 HB3 0.21 0.00 0.10 -0.04 2.79 3.06 1xyfB1 ASN 847 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.90 1xyfB1 ASN 847 HD22 0.03 0.39 0.03 -0.04 7.74 8.16 1xyfB1 GLN 848 H -0.16 0.37 -0.65 -0.55 8.47 7.48 1xyfB1 GLN 848 HA 0.06 0.33 0.88 -0.75 4.36 4.87 1xyfB1 GLN 848 HB2 -0.08 0.05 0.11 -0.04 2.15 2.18 1xyfB1 GLN 848 HB3 -0.01 -0.09 0.13 -0.04 2.02 2.01 1xyfB1 GLN 848 HG2 -0.02 0.10 -0.11 -0.04 2.40 2.33 1xyfB1 GLN 848 HG3 -0.17 -0.13 -0.23 -0.04 2.39 1.81 1xyfB1 GLN 848 HE21 -0.11 0.26 -0.29 -0.04 6.97 6.79 1xyfB1 GLN 848 HE22 -0.00 -0.08 -0.23 -0.04 7.69 7.34 1xyfB1 GLN 849 H -0.29 0.20 0.03 -0.55 8.47 7.86 1xyfB1 GLN 849 HA -0.02 0.15 0.63 -0.75 4.36 4.37 1xyfB1 GLN 849 HB2 -0.17 -0.06 0.25 -0.04 2.15 2.13 1xyfB1 GLN 849 HB3 -0.06 0.07 0.00 -0.04 2.02 1.99 1xyfB1 GLN 849 HG2 -0.07 0.09 -0.09 -0.04 2.40 2.28 1xyfB1 GLN 849 HG3 -0.04 -0.06 -0.06 -0.04 2.39 2.19 1xyfB1 GLN 849 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 1xyfB1 GLN 849 HE22 0.00 0.08 -0.03 -0.04 7.69 7.71 1xyfB1 TRP 850 H 0.22 0.83 0.27 -0.55 7.97 8.75 1xyfB1 TRP 850 HA -0.08 0.31 1.00 -0.75 4.62 5.10 1xyfB1 TRP 850 HB2 -0.09 0.07 0.05 -0.04 3.23 3.21 1xyfB1 TRP 850 HB3 -0.09 -0.12 -0.15 -0.04 3.23 2.82 1xyfB1 TRP 850 HD1 -0.10 0.20 -0.09 -0.04 7.22 7.19 1xyfB1 TRP 850 HE1 -0.12 0.38 -0.14 -0.04 10.20 10.28 1xyfB1 TRP 850 HE3 -0.12 -0.04 -0.47 -0.04 7.59 6.92 1xyfB1 TRP 850 HZ2 -0.14 -0.00 -0.37 -0.04 7.44 6.89 1xyfB1 TRP 850 HZ3 -0.11 -0.03 -0.20 -0.04 7.13 6.75 1xyfB1 TRP 850 HH2 -0.12 -0.02 -0.25 -0.04 7.19 6.76 1xyfB1 THR 851 H 0.12 0.57 0.28 -0.55 8.28 8.71 1xyfB1 THR 851 HA 0.12 0.21 0.89 -0.75 4.39 4.86 1xyfB1 THR 851 HB 0.06 -0.11 0.15 -0.04 4.32 4.37 1xyfB1 THR 851 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.04 1xyfB1 TYR 852 H 0.21 0.22 0.15 -0.55 8.29 8.32 1xyfB1 TYR 852 HA 0.07 0.36 0.82 -0.75 4.56 5.06 1xyfB1 TYR 852 HB2 0.03 0.04 0.05 -0.04 3.06 3.14 1xyfB1 TYR 852 HB3 0.03 -0.04 0.16 -0.04 2.98 3.09 1xyfB1 TYR 852 HD2 0.05 0.03 -0.13 -0.04 7.15 7.05 1xyfB1 TYR 852 HE2 0.08 0.06 -0.06 -0.04 6.85 6.89 1xyfB1 THR 853 H -0.12 0.52 0.32 -0.55 8.28 8.45 1xyfB1 THR 853 HA -0.08 0.26 0.83 -0.75 4.39 4.65 1xyfB1 THR 853 HB -0.05 -0.06 0.18 -0.04 4.32 4.35 1xyfB1 THR 853 HG23 0.02 0.09 -0.05 -0.04 1.22 1.23 1xyfB1 ASP 854 H -0.08 0.22 0.20 -0.55 8.40 8.20 1xyfB1 ASP 854 HA -0.11 0.07 0.44 -0.75 4.63 4.27 1xyfB1 ASP 854 HB2 -0.03 0.07 0.18 -0.04 2.71 2.89 1xyfB1 ASP 854 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.70 1xyfB1 ALA 855 H -0.09 0.03 -0.21 -0.55 8.40 7.58 1xyfB1 ALA 855 HA -0.05 0.23 0.65 -0.75 4.34 4.42 1xyfB1 ALA 855 HB3 -0.05 0.01 0.06 -0.04 1.41 1.38 1xyfB1 GLY 856 H -0.25 0.33 -0.28 -0.55 8.43 7.68 1xyfB1 GLY 856 HA2 -0.38 0.14 0.36 -0.51 4.01 3.62 1xyfB1 GLY 856 HA3 -0.04 0.10 0.90 -0.51 4.01 4.46 1xyfB1 GLU 857 H -0.06 -0.14 0.09 -0.55 8.60 7.94 1xyfB1 GLU 857 HA 0.26 0.44 0.87 -0.75 4.29 5.10 1xyfB1 GLU 857 HB2 0.06 -0.10 0.03 -0.04 2.09 2.04 1xyfB1 GLU 857 HB3 0.13 0.06 0.01 -0.04 1.99 2.15 1xyfB1 GLU 857 HG2 0.01 0.12 -0.05 -0.04 2.34 2.37 1xyfB1 GLU 857 HG3 -0.02 -0.11 -0.15 -0.04 2.34 2.01 1xyfB1 LEU 858 H 0.32 0.26 0.13 -0.55 8.37 8.53 1xyfB1 LEU 858 HA 0.27 0.26 0.74 -0.75 4.35 4.86 1xyfB1 LEU 858 HB2 -0.09 -0.05 0.14 -0.04 1.64 1.60 1xyfB1 LEU 858 HB3 0.06 0.06 -0.03 -0.04 1.64 1.69 1xyfB1 LEU 858 HG 0.19 -0.02 -0.33 -0.04 1.64 1.43 1xyfB1 LEU 858 HD13 -0.74 0.00 -0.16 -0.04 0.93 -0.00 1xyfB1 LEU 858 HD23 0.03 0.03 -0.19 -0.04 0.89 0.71 1xyfB1 ARG 859 H 0.18 0.69 0.19 -0.55 8.46 8.96 1xyfB1 ARG 859 HA 0.12 0.32 1.04 -0.75 4.34 5.07 1xyfB1 ARG 859 HB2 0.05 -0.02 0.09 -0.04 1.90 1.98 1xyfB1 ARG 859 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 1xyfB1 ARG 859 HG2 0.09 0.02 -0.15 -0.04 1.67 1.59 1xyfB1 ARG 859 HG3 0.09 -0.08 -0.12 -0.04 1.67 1.51 1xyfB1 ARG 859 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 1xyfB1 ARG 859 HD3 0.04 0.22 -0.10 -0.04 3.22 3.34 1xyfB1 VAL 860 H -0.14 0.67 0.30 -0.55 8.24 8.52 1xyfB1 VAL 860 HA -0.58 0.37 0.84 -0.75 4.13 4.00 1xyfB1 VAL 860 HB -1.90 0.06 -0.21 -0.04 2.12 0.03 1xyfB1 VAL 860 HG13 -0.57 -0.01 -0.18 -0.04 0.97 0.17 1xyfB1 VAL 860 HG23 -1.49 0.06 -0.03 -0.04 0.95 -0.55 1xyfB1 TYR 861 H -0.37 0.33 0.16 -0.55 8.29 7.86 1xyfB1 TYR 861 HA -0.10 0.06 0.35 -0.75 4.56 4.11 1xyfB1 TYR 861 HB2 -0.08 0.04 0.11 -0.04 3.06 3.09 1xyfB1 TYR 861 HB3 -0.07 0.01 0.18 -0.04 2.98 3.06 1xyfB1 TYR 861 HD2 -0.10 -0.03 -0.10 -0.04 7.15 6.87 1xyfB1 TYR 861 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.59 1xyfB1 GLY 862 H -0.05 0.08 -0.63 -0.55 8.43 7.28 1xyfB1 GLY 862 HA2 0.01 0.01 0.27 -0.51 4.01 3.78 1xyfB1 GLY 862 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 1xyfB1 ASP 863 H 0.06 0.20 -0.38 -0.55 8.40 7.74 1xyfB1 ASP 863 HA 0.05 0.16 0.85 -0.75 4.63 4.93 1xyfB1 ASP 863 HB2 0.03 0.02 -0.21 -0.04 2.71 2.52 1xyfB1 ASP 863 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 1xyfB1 LYS 864 H 0.06 0.37 0.18 -0.55 8.42 8.46 1xyfB1 LYS 864 HA 0.10 0.12 0.82 -0.75 4.32 4.60 1xyfB1 LYS 864 HB2 0.09 0.17 0.09 -0.04 1.87 2.17 1xyfB1 LYS 864 HB3 0.12 -0.02 -0.06 -0.04 1.79 1.79 1xyfB1 LYS 864 HG2 0.14 -0.07 -0.13 -0.04 1.46 1.36 1xyfB1 LYS 864 HG3 0.24 0.04 -0.09 -0.04 1.46 1.60 1xyfB1 LYS 864 HD2 0.07 -0.06 -0.29 -0.04 1.69 1.38 1xyfB1 LYS 864 HD3 0.05 0.02 -0.13 -0.04 1.68 1.58 1xyfB1 LYS 864 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1xyfB1 LYS 864 HE3 0.01 0.23 0.01 -0.04 2.99 3.19 1xyfB1 CYS 865 H 0.19 0.62 0.26 -0.55 8.50 9.02 1xyfB1 CYS 865 HA 0.21 0.28 1.05 -0.75 4.58 5.36 1xyfB1 CYS 865 HB2 0.22 0.07 -0.03 -0.04 2.97 3.18 1xyfB1 CYS 865 HB3 0.23 0.18 -0.10 -0.04 2.97 3.24 1xyfB1 LEU 866 H 0.32 0.43 0.29 -0.55 8.37 8.87 1xyfB1 LEU 866 HA 0.22 0.16 0.47 -0.75 4.35 4.44 1xyfB1 LEU 866 HB2 -0.12 0.05 0.11 -0.04 1.64 1.65 1xyfB1 LEU 866 HB3 -0.12 -0.08 0.05 -0.04 1.64 1.45 1xyfB1 LEU 866 HG -0.38 0.00 -0.17 -0.04 1.64 1.05 1xyfB1 LEU 866 HD13 -0.44 0.03 -0.12 -0.04 0.93 0.36 1xyfB1 LEU 866 HD23 -1.45 -0.01 -0.15 -0.04 0.89 -0.76 1xyfB1 ASP 867 H 0.23 0.74 0.40 -0.55 8.40 9.22 1xyfB1 ASP 867 HA 0.31 0.21 0.92 -0.75 4.63 5.31 1xyfB1 ASP 867 HB2 0.30 0.07 -0.33 -0.04 2.71 2.70 1xyfB1 ASP 867 HB3 0.24 -0.04 -0.27 -0.04 2.70 2.59 1xyfB1 ALA 868 H 0.15 0.57 0.27 -0.55 8.40 8.84 1xyfB1 ALA 868 HA 0.18 0.25 0.90 -0.75 4.34 4.93 1xyfB1 ALA 868 HB3 0.10 0.00 0.13 -0.04 1.41 1.60 1xyfB1 ALA 869 H 0.08 0.62 0.14 -0.55 8.40 8.70 1xyfB1 ALA 869 HA 0.02 0.09 0.68 -0.75 4.34 4.38 1xyfB1 ALA 869 HB3 0.04 -0.00 0.14 -0.04 1.41 1.54 1xyfB1 GLY 870 H 0.02 0.37 -0.53 -0.55 8.43 7.75 1xyfB1 GLY 870 HA2 0.01 0.01 0.25 -0.51 4.01 3.78 1xyfB1 GLY 870 HA3 0.02 0.14 0.68 -0.51 4.01 4.35 1xyfB1 THR 871 H 0.01 0.12 0.13 -0.55 8.28 7.99 1xyfB1 THR 871 HA -0.01 0.19 0.93 -0.75 4.39 4.73 1xyfB1 THR 871 HB -0.02 0.10 0.10 -0.04 4.32 4.45 1xyfB1 THR 871 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.93 1xyfB1 GLY 872 H 0.02 -0.00 0.02 -0.55 8.43 7.92 1xyfB1 GLY 872 HA2 -0.01 0.22 0.79 -0.51 4.01 4.50 1xyfB1 GLY 872 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 1xyfB1 ASN 873 H -0.02 0.11 0.14 -0.55 8.53 8.21 1xyfB1 ASN 873 HA 0.05 0.13 0.40 -0.75 4.76 4.58 1xyfB1 ASN 873 HB2 -0.02 0.01 0.16 -0.04 2.88 2.98 1xyfB1 ASN 873 HB3 0.09 0.05 0.08 -0.04 2.79 2.98 1xyfB1 ASN 873 HD21 -0.21 0.05 0.04 -0.04 7.03 6.86 1xyfB1 ASN 873 HD22 -0.12 -0.01 0.11 -0.04 7.74 7.68 1xyfB1 GLY 874 H 0.31 0.68 0.38 -0.55 8.43 9.25 1xyfB1 GLY 874 HA2 0.13 -0.01 0.36 -0.51 4.01 3.97 1xyfB1 GLY 874 HA3 0.12 0.08 0.57 -0.51 4.01 4.27 1xyfB1 THR 875 H 0.10 0.37 -0.37 -0.55 8.28 7.82 1xyfB1 THR 875 HA 0.06 0.01 0.29 -0.75 4.39 4.00 1xyfB1 THR 875 HB 0.08 -0.01 -0.06 -0.04 4.32 4.29 1xyfB1 THR 875 HG23 0.07 0.09 -0.41 -0.04 1.22 0.93 1xyfB1 LYS 876 H 0.06 0.10 0.18 -0.55 8.42 8.20 1xyfB1 LYS 876 HA 0.06 0.18 0.68 -0.75 4.32 4.49 1xyfB1 LYS 876 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 1xyfB1 LYS 876 HB3 0.06 -0.07 0.18 -0.04 1.79 1.91 1xyfB1 LYS 876 HG2 0.07 -0.04 -0.46 -0.04 1.46 0.98 1xyfB1 LYS 876 HG3 0.06 0.07 0.04 -0.04 1.46 1.59 1xyfB1 LYS 876 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 1xyfB1 LYS 876 HD3 0.06 -0.05 -0.00 -0.04 1.68 1.64 1xyfB1 LYS 876 HE2 0.08 -0.06 -0.19 -0.04 2.99 2.77 1xyfB1 LYS 876 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1xyfB1 VAL 877 H 0.05 0.47 0.33 -0.55 8.24 8.54 1xyfB1 VAL 877 HA 0.12 0.25 0.89 -0.75 4.13 4.63 1xyfB1 VAL 877 HB -0.04 0.07 -0.01 -0.04 2.12 2.10 1xyfB1 VAL 877 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.57 1xyfB1 VAL 877 HG23 0.08 -0.01 -0.33 -0.04 0.95 0.65 1xyfB1 GLN 878 H 0.13 0.67 0.33 -0.55 8.47 9.06 1xyfB1 GLN 878 HA 0.11 0.13 0.89 -0.75 4.36 4.73 1xyfB1 GLN 878 HB2 0.13 -0.01 -0.37 -0.04 2.15 1.86 1xyfB1 GLN 878 HB3 0.10 -0.03 -0.44 -0.04 2.02 1.61 1xyfB1 GLN 878 HG2 0.14 0.15 -0.10 -0.04 2.40 2.55 1xyfB1 GLN 878 HG3 0.19 0.03 -0.42 -0.04 2.39 2.16 1xyfB1 GLN 878 HE21 0.04 -0.02 -0.10 -0.04 6.97 6.85 1xyfB1 GLN 878 HE22 0.07 -0.03 -0.26 -0.04 7.69 7.43 1xyfB1 ILE 879 H 0.17 0.42 0.20 -0.55 8.25 8.48 1xyfB1 ILE 879 HA 0.24 0.37 0.94 -0.75 4.18 4.97 1xyfB1 ILE 879 HB 0.16 -0.08 -0.08 -0.04 1.89 1.86 1xyfB1 ILE 879 HG12 0.15 0.12 0.02 -0.04 1.49 1.73 1xyfB1 ILE 879 HG13 0.15 -0.12 -0.23 -0.04 1.21 0.96 1xyfB1 ILE 879 HG23 0.21 0.02 -0.23 -0.04 0.93 0.89 1xyfB1 ILE 879 HD13 0.18 -0.02 -0.25 -0.04 0.88 0.75 1xyfB1 TYR 880 H 0.27 0.51 0.27 -0.55 8.29 8.80 1xyfB1 TYR 880 HA 0.12 -0.02 0.57 -0.75 4.56 4.48 1xyfB1 TYR 880 HB2 0.15 0.04 -0.29 -0.04 3.06 2.92 1xyfB1 TYR 880 HB3 0.21 0.03 -0.11 -0.04 2.98 3.08 1xyfB1 TYR 880 HD2 0.21 0.09 -0.03 -0.04 7.15 7.38 1xyfB1 TYR 880 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 1xyfB1 SER 881 H -0.52 0.09 0.14 -0.55 8.46 7.62 1xyfB1 SER 881 HA 0.02 0.14 0.59 -0.75 4.49 4.49 1xyfB1 SER 881 HB2 -0.16 -0.04 0.05 -0.04 3.95 3.76 1xyfB1 SER 881 HB3 -0.02 0.11 0.08 -0.04 3.93 4.06 1xyfB1 CYS 882 H 0.12 0.52 0.31 -0.55 8.50 8.90 1xyfB1 CYS 882 HA 0.21 -0.01 0.47 -0.75 4.58 4.49 1xyfB1 CYS 882 HB2 0.10 0.07 0.12 -0.04 2.97 3.22 1xyfB1 CYS 882 HB3 0.09 -0.08 -0.04 -0.04 2.97 2.90 1xyfB1 TRP 883 H 0.02 -0.09 0.23 -0.55 7.97 7.58 1xyfB1 TRP 883 HA 0.06 0.22 0.62 -0.75 4.62 4.76 1xyfB1 TRP 883 HB2 0.07 0.00 0.12 -0.04 3.23 3.38 1xyfB1 TRP 883 HB3 0.10 0.13 -0.19 -0.04 3.23 3.24 1xyfB1 TRP 883 HD1 0.28 0.34 -0.05 -0.04 7.22 7.76 1xyfB1 TRP 883 HE1 0.00 0.04 -0.06 -0.04 10.20 10.14 1xyfB1 TRP 883 HE3 0.04 0.06 -0.08 -0.04 7.59 7.57 1xyfB1 TRP 883 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1xyfB1 TRP 883 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.07 1xyfB1 TRP 883 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1xyfB1 GLY 884 H -0.35 -0.02 0.16 -0.55 8.43 7.68 1xyfB1 GLY 884 HA2 -0.25 0.03 0.25 -0.51 4.01 3.54 1xyfB1 GLY 884 HA3 -0.21 0.20 0.58 -0.51 4.01 4.08 1xyfB1 GLY 885 H -1.88 0.01 -0.06 -0.55 8.43 5.94 1xyfB1 GLY 885 HA2 -0.89 0.15 0.46 -0.51 4.01 3.22 1xyfB1 GLY 885 HA3 -1.38 0.04 0.30 -0.51 4.01 2.45 1xyfB1 ASP 886 H -0.25 0.20 0.18 -0.55 8.40 7.98 1xyfB1 ASP 886 HA -0.25 0.17 0.46 -0.75 4.63 4.26 1xyfB1 ASP 886 HB2 -0.13 0.02 0.10 -0.04 2.71 2.66 1xyfB1 ASP 886 HB3 -0.17 -0.01 0.04 -0.04 2.70 2.52 1xyfB1 ASN 887 H -0.21 0.07 -0.34 -0.55 8.53 7.51 1xyfB1 ASN 887 HA -0.29 0.08 0.65 -0.75 4.76 4.45 1xyfB1 ASN 887 HB2 -0.05 0.21 0.27 -0.04 2.88 3.28 1xyfB1 ASN 887 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.75 1xyfB1 ASN 887 HD21 0.19 -0.03 -0.08 -0.04 7.03 7.07 1xyfB1 ASN 887 HD22 0.05 0.37 0.04 -0.04 7.74 8.17 1xyfB1 GLN 888 H -0.31 0.35 -0.53 -0.55 8.47 7.43 1xyfB1 GLN 888 HA 0.07 0.39 0.89 -0.75 4.36 4.96 1xyfB1 GLN 888 HB2 -0.26 0.04 0.03 -0.04 2.15 1.93 1xyfB1 GLN 888 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 1xyfB1 GLN 888 HG2 0.12 0.14 -0.18 -0.04 2.40 2.44 1xyfB1 GLN 888 HG3 -0.15 -0.16 -0.18 -0.04 2.39 1.86 1xyfB1 GLN 888 HE21 0.58 0.42 -0.22 -0.04 6.97 7.70 1xyfB1 GLN 888 HE22 0.41 -0.00 -0.18 -0.04 7.69 7.88 1xyfB1 LYS 889 H -0.55 0.18 -0.22 -0.55 8.42 7.29 1xyfB1 LYS 889 HA -0.13 0.28 0.74 -0.75 4.32 4.45 1xyfB1 LYS 889 HB2 -0.29 -0.09 0.18 -0.04 1.87 1.64 1xyfB1 LYS 889 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.51 1xyfB1 LYS 889 HG2 -0.14 -0.08 0.03 -0.04 1.46 1.23 1xyfB1 LYS 889 HG3 -0.10 0.21 0.07 -0.04 1.46 1.60 1xyfB1 LYS 889 HD2 -0.15 0.02 -0.49 -0.04 1.69 1.03 1xyfB1 LYS 889 HD3 -0.24 0.09 -0.36 -0.04 1.68 1.13 1xyfB1 LYS 889 HE2 -0.10 0.07 -0.10 -0.04 2.99 2.82 1xyfB1 LYS 889 HE3 -0.15 -0.14 -0.13 -0.04 2.99 2.53 1xyfB1 TRP 890 H 0.16 0.68 0.39 -0.55 7.97 8.65 1xyfB1 TRP 890 HA -0.01 0.20 1.02 -0.75 4.62 5.07 1xyfB1 TRP 890 HB2 0.07 0.02 -0.11 -0.04 3.23 3.17 1xyfB1 TRP 890 HB3 -0.08 -0.00 -0.18 -0.04 3.23 2.92 1xyfB1 TRP 890 HD1 0.03 0.02 -0.12 -0.04 7.22 7.11 1xyfB1 TRP 890 HE1 -0.02 0.37 -0.21 -0.04 10.20 10.31 1xyfB1 TRP 890 HE3 -0.10 0.01 -0.62 -0.04 7.59 6.84 1xyfB1 TRP 890 HZ2 -0.04 -0.01 -0.39 -0.04 7.44 6.95 1xyfB1 TRP 890 HZ3 -0.07 0.02 -0.20 -0.04 7.13 6.83 1xyfB1 TRP 890 HH2 -0.06 -0.01 -0.21 -0.04 7.19 6.88 1xyfB1 ARG 891 H 0.18 0.72 0.29 -0.55 8.46 9.09 1xyfB1 ARG 891 HA 0.17 0.12 0.92 -0.75 4.34 4.79 1xyfB1 ARG 891 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 1xyfB1 ARG 891 HB3 0.06 0.00 -0.06 -0.04 1.80 1.76 1xyfB1 ARG 891 HG2 0.05 -0.04 -0.25 -0.04 1.67 1.38 1xyfB1 ARG 891 HG3 0.00 -0.02 -0.28 -0.04 1.67 1.33 1xyfB1 ARG 891 HD2 0.03 -0.05 -0.13 -0.04 3.22 3.03 1xyfB1 ARG 891 HD3 -0.05 0.13 -0.43 -0.04 3.22 2.83 1xyfB1 LEU 892 H -0.01 0.18 0.06 -0.55 8.37 8.05 1xyfB1 LEU 892 HA -0.08 0.24 0.89 -0.75 4.35 4.65 1xyfB1 LEU 892 HB2 -0.23 -0.04 0.16 -0.04 1.64 1.49 1xyfB1 LEU 892 HB3 -0.20 0.10 0.00 -0.04 1.64 1.51 1xyfB1 LEU 892 HG -1.28 -0.03 -0.09 -0.04 1.64 0.20 1xyfB1 LEU 892 HD13 -0.60 0.01 -0.07 -0.04 0.93 0.23 1xyfB1 LEU 892 HD23 -0.31 -0.01 -0.33 -0.04 0.89 0.21 1xyfB1 ASN 893 H 0.02 0.52 0.13 -0.55 8.53 8.65 1xyfB1 ASN 893 HA 0.02 0.09 0.47 -0.75 4.76 4.58 1xyfB1 ASN 893 HB2 0.03 -0.05 0.03 -0.04 2.88 2.85 1xyfB1 ASN 893 HB3 0.02 -0.09 0.04 -0.04 2.79 2.73 1xyfB1 ASN 893 HD21 0.04 0.01 -0.10 -0.04 7.03 6.94 1xyfB1 ASN 893 HD22 0.04 -0.05 -0.10 -0.04 7.74 7.58 1xyfB1 SER 894 H 0.01 0.17 0.17 -0.55 8.46 8.27 1xyfB1 SER 894 HA -0.00 0.12 0.36 -0.75 4.49 4.22 1xyfB1 SER 894 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 1xyfB1 SER 894 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1xyfB1 ASP 895 H 0.01 0.00 -0.27 -0.55 8.40 7.60 1xyfB1 ASP 895 HA -0.00 0.20 0.52 -0.75 4.63 4.60 1xyfB1 ASP 895 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 1xyfB1 ASP 895 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1xyfB1 GLY 896 H 0.01 0.44 -0.66 -0.55 8.43 7.68 1xyfB1 GLY 896 HA2 0.03 0.13 0.37 -0.51 4.01 4.04 1xyfB1 GLY 896 HA3 0.01 0.04 0.50 -0.51 4.01 4.05 1xyfB1 SER 897 H 0.05 -0.06 -0.36 -0.55 8.46 7.54 1xyfB1 SER 897 HA 0.23 0.46 0.96 -0.75 4.49 5.39 1xyfB1 SER 897 HB2 0.11 -0.04 0.07 -0.04 3.95 4.05 1xyfB1 SER 897 HB3 0.07 0.03 0.03 -0.04 3.93 4.03 1xyfB1 ILE 898 H 0.16 0.26 0.19 -0.55 8.25 8.32 1xyfB1 ILE 898 HA 0.01 0.30 0.92 -0.75 4.18 4.65 1xyfB1 ILE 898 HB -0.33 -0.05 0.15 -0.04 1.89 1.61 1xyfB1 ILE 898 HG12 -0.22 0.00 -0.14 -0.04 1.49 1.09 1xyfB1 ILE 898 HG13 -0.04 0.06 -0.43 -0.04 1.21 0.77 1xyfB1 ILE 898 HG23 -0.25 -0.02 -0.23 -0.04 0.93 0.40 1xyfB1 ILE 898 HD13 -0.76 -0.00 -0.15 -0.04 0.88 -0.08 1xyfB1 VAL 899 H 0.12 0.60 0.24 -0.55 8.24 8.65 1xyfB1 VAL 899 HA 0.17 0.28 0.95 -0.75 4.13 4.78 1xyfB1 VAL 899 HB 0.05 -0.06 0.00 -0.04 2.12 2.07 1xyfB1 VAL 899 HG13 0.01 0.05 -0.35 -0.04 0.97 0.64 1xyfB1 VAL 899 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 1xyfB1 GLY 900 H 0.12 0.68 0.21 -0.55 8.43 8.89 1xyfB1 GLY 900 HA2 -0.81 0.22 0.65 -0.51 4.01 3.56 1xyfB1 GLY 900 HA3 -0.48 -0.04 0.35 -0.51 4.01 3.33 1xyfB1 VAL 901 H -0.46 0.66 0.28 -0.55 8.24 8.17 1xyfB1 VAL 901 HA -0.14 0.11 0.32 -0.75 4.13 3.67 1xyfB1 VAL 901 HB -0.27 0.08 0.18 -0.04 2.12 2.07 1xyfB1 VAL 901 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 1xyfB1 VAL 901 HG23 -0.12 0.04 -0.13 -0.04 0.95 0.70 1xyfB1 GLN 902 H -0.30 0.29 -0.05 -0.55 8.47 7.87 1xyfB1 GLN 902 HA -0.11 0.03 0.35 -0.75 4.36 3.88 1xyfB1 GLN 902 HB2 -0.17 -0.15 -0.33 -0.04 2.15 1.46 1xyfB1 GLN 902 HB3 -0.18 0.01 -0.05 -0.04 2.02 1.77 1xyfB1 GLN 902 HG2 -0.07 0.09 -0.25 -0.04 2.40 2.13 1xyfB1 GLN 902 HG3 -0.07 -0.04 -0.03 -0.04 2.39 2.21 1xyfB1 GLN 902 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1xyfB1 GLN 902 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1xyfB1 SER 903 H -0.17 0.01 -0.13 -0.55 8.46 7.62 1xyfB1 SER 903 HA -0.06 0.16 0.67 -0.75 4.49 4.51 1xyfB1 SER 903 HB2 -0.03 0.11 0.00 -0.04 3.95 3.99 1xyfB1 SER 903 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 1xyfB1 GLY 904 H -0.09 0.64 -0.01 -0.55 8.43 8.43 1xyfB1 GLY 904 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 1xyfB1 GLY 904 HA3 -0.04 0.12 0.52 -0.51 4.01 4.10 1xyfB1 LEU 905 H -0.01 -0.05 -0.37 -0.55 8.37 7.39 1xyfB1 LEU 905 HA 0.01 0.11 0.62 -0.75 4.35 4.34 1xyfB1 LEU 905 HB2 0.04 -0.05 -0.14 -0.04 1.64 1.44 1xyfB1 LEU 905 HB3 0.07 0.01 -0.16 -0.04 1.64 1.52 1xyfB1 LEU 905 HG -0.05 -0.17 -0.51 -0.04 1.64 0.87 1xyfB1 LEU 905 HD13 -0.04 0.06 -0.24 -0.04 0.93 0.66 1xyfB1 LEU 905 HD23 -0.00 -0.00 -0.45 -0.04 0.89 0.40 1xyfB1 CYS 906 H 0.09 0.59 0.24 -0.55 8.50 8.87 1xyfB1 CYS 906 HA 0.15 0.25 0.86 -0.75 4.58 5.09 1xyfB1 CYS 906 HB2 0.12 0.06 0.03 -0.04 2.97 3.15 1xyfB1 CYS 906 HB3 0.17 0.16 0.02 -0.04 2.97 3.27 1xyfB1 LEU 907 H 0.11 0.43 0.32 -0.55 8.37 8.68 1xyfB1 LEU 907 HA 0.01 0.08 0.50 -0.75 4.35 4.18 1xyfB1 LEU 907 HB2 -0.28 -0.02 0.20 -0.04 1.64 1.50 1xyfB1 LEU 907 HB3 -0.44 0.01 -0.11 -0.04 1.64 1.06 1xyfB1 LEU 907 HG -0.64 -0.01 -0.07 -0.04 1.64 0.88 1xyfB1 LEU 907 HD13 -1.21 -0.00 -0.13 -0.04 0.93 -0.45 1xyfB1 LEU 907 HD23 -0.47 -0.00 -0.15 -0.04 0.89 0.23 1xyfB1 ASP 908 H 0.14 0.75 0.37 -0.55 8.40 9.10 1xyfB1 ASP 908 HA 0.23 0.31 0.92 -0.75 4.63 5.33 1xyfB1 ASP 908 HB2 0.20 0.00 -0.27 -0.04 2.71 2.60 1xyfB1 ASP 908 HB3 0.16 0.00 -0.12 -0.04 2.70 2.70 1xyfB1 ALA 909 H 0.14 0.61 0.21 -0.55 8.40 8.81 1xyfB1 ALA 909 HA 0.15 0.12 0.54 -0.75 4.34 4.39 1xyfB1 ALA 909 HB3 0.04 0.00 0.04 -0.04 1.41 1.46 1xyfB1 VAL 910 H 0.05 0.80 0.36 -0.55 8.24 8.90 1xyfB1 VAL 910 HA -0.03 -0.04 0.31 -0.75 4.13 3.61 1xyfB1 VAL 910 HB 0.01 -0.08 0.19 -0.04 2.12 2.21 1xyfB1 VAL 910 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 1xyfB1 VAL 910 HG23 0.02 0.11 -0.05 -0.04 0.95 0.99 1xyfB1 GLY 911 H -0.09 0.14 0.14 -0.55 8.43 8.08 1xyfB1 GLY 911 HA2 -0.07 0.03 0.36 -0.51 4.01 3.81 1xyfB1 GLY 911 HA3 -0.04 0.06 0.35 -0.51 4.01 3.87 1xyfB1 GLY 912 H -0.04 0.52 -0.66 -0.55 8.43 7.70 1xyfB1 GLY 912 HA2 -0.06 -0.05 0.23 -0.51 4.01 3.63 1xyfB1 GLY 912 HA3 -0.05 0.10 0.70 -0.51 4.01 4.26 1xyfB1 GLY 913 H -0.02 0.46 -0.17 -0.55 8.43 8.15 1xyfB1 GLY 913 HA2 -0.02 -0.07 0.27 -0.51 4.01 3.68 1xyfB1 GLY 913 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 1xyfB1 THR 914 H -0.02 0.01 0.20 -0.55 8.28 7.92 1xyfB1 THR 914 HA -0.04 0.15 0.81 -0.75 4.39 4.56 1xyfB1 THR 914 HB -0.04 0.05 0.14 -0.04 4.32 4.42 1xyfB1 THR 914 HG23 -0.06 0.04 -0.11 -0.04 1.22 1.06 1xyfB1 ALA 915 H -0.01 -0.08 0.06 -0.55 8.40 7.83 1xyfB1 ALA 915 HA -0.02 0.12 0.51 -0.75 4.34 4.19 1xyfB1 ALA 915 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1xyfB1 ASN 916 H -0.03 0.07 0.13 -0.55 8.53 8.16 1xyfB1 ASN 916 HA 0.05 0.13 0.26 -0.75 4.76 4.44 1xyfB1 ASN 916 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1xyfB1 ASN 916 HB3 0.19 0.05 0.06 -0.04 2.79 3.04 1xyfB1 ASN 916 HD21 -0.36 0.01 0.08 -0.04 7.03 6.72 1xyfB1 ASN 916 HD22 -0.15 0.03 0.07 -0.04 7.74 7.65 1xyfB1 GLY 917 H 0.20 0.70 0.32 -0.55 8.43 9.11 1xyfB1 GLY 917 HA2 0.12 -0.02 0.33 -0.51 4.01 3.93 1xyfB1 GLY 917 HA3 0.10 0.09 0.58 -0.51 4.01 4.27 1xyfB1 THR 918 H 0.07 0.43 -0.25 -0.55 8.28 7.98 1xyfB1 THR 918 HA 0.04 -0.00 0.46 -0.75 4.39 4.14 1xyfB1 THR 918 HB 0.05 -0.03 -0.04 -0.04 4.32 4.26 1xyfB1 THR 918 HG23 0.03 0.06 -0.07 -0.04 1.22 1.19 1xyfB1 LEU 919 H 0.04 0.06 0.25 -0.55 8.37 8.18 1xyfB1 LEU 919 HA 0.05 0.25 0.82 -0.75 4.35 4.72 1xyfB1 LEU 919 HB2 0.04 -0.10 0.14 -0.04 1.64 1.67 1xyfB1 LEU 919 HB3 0.04 0.09 0.13 -0.04 1.64 1.87 1xyfB1 LEU 919 HG 0.04 0.03 0.12 -0.04 1.64 1.79 1xyfB1 LEU 919 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1xyfB1 LEU 919 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 1xyfB1 ILE 920 H 0.03 0.54 0.34 -0.55 8.25 8.61 1xyfB1 ILE 920 HA 0.07 0.17 0.88 -0.75 4.18 4.54 1xyfB1 ILE 920 HB -0.08 -0.00 0.05 -0.04 1.89 1.82 1xyfB1 ILE 920 HG12 0.01 0.09 -0.28 -0.04 1.49 1.27 1xyfB1 ILE 920 HG13 -0.15 -0.03 -0.23 -0.04 1.21 0.76 1xyfB1 ILE 920 HG23 -0.15 -0.00 -0.18 -0.04 0.93 0.56 1xyfB1 ILE 920 HD13 0.21 0.01 -0.35 -0.04 0.88 0.71 1xyfB1 GLN 921 H 0.07 0.69 0.37 -0.55 8.47 9.05 1xyfB1 GLN 921 HA 0.07 0.17 0.85 -0.75 4.36 4.69 1xyfB1 GLN 921 HB2 0.10 -0.01 -0.05 -0.04 2.15 2.15 1xyfB1 GLN 921 HB3 0.06 -0.00 -0.14 -0.04 2.02 1.90 1xyfB1 GLN 921 HG2 0.04 -0.02 -0.05 -0.04 2.40 2.33 1xyfB1 GLN 921 HG3 0.08 -0.00 -0.17 -0.04 2.39 2.26 1xyfB1 GLN 921 HE21 -0.34 -0.04 -0.06 -0.04 6.97 6.49 1xyfB1 GLN 921 HE22 -0.10 0.01 -0.21 -0.04 7.69 7.35 1xyfB1 LEU 922 H 0.12 0.59 0.14 -0.55 8.37 8.67 1xyfB1 LEU 922 HA 0.16 0.32 0.74 -0.75 4.35 4.81 1xyfB1 LEU 922 HB2 0.11 0.00 0.02 -0.04 1.64 1.73 1xyfB1 LEU 922 HB3 0.10 -0.06 -0.18 -0.04 1.64 1.46 1xyfB1 LEU 922 HG 0.19 0.02 -0.24 -0.04 1.64 1.58 1xyfB1 LEU 922 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.81 1xyfB1 LEU 922 HD23 0.35 0.01 -0.27 -0.04 0.89 0.94 1xyfB1 TYR 923 H 0.17 0.62 0.23 -0.55 8.29 8.76 1xyfB1 TYR 923 HA 0.04 -0.04 0.56 -0.75 4.56 4.38 1xyfB1 TYR 923 HB2 0.05 0.03 -0.38 -0.04 3.06 2.71 1xyfB1 TYR 923 HB3 0.05 0.09 -0.14 -0.04 2.98 2.93 1xyfB1 TYR 923 HD2 0.03 0.03 0.06 -0.04 7.15 7.23 1xyfB1 TYR 923 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 1xyfB1 SER 924 H -0.84 0.09 0.11 -0.55 8.46 7.28 1xyfB1 SER 924 HA -0.10 0.02 0.43 -0.75 4.49 4.09 1xyfB1 SER 924 HB2 -0.24 -0.01 0.08 -0.04 3.95 3.74 1xyfB1 SER 924 HB3 -0.10 0.13 0.05 -0.04 3.93 3.97 1xyfB1 CYS 925 H -0.00 0.14 0.26 -0.55 8.50 8.34 1xyfB1 CYS 925 HA 0.07 0.02 0.56 -0.75 4.58 4.47 1xyfB1 CYS 925 HB2 0.02 0.05 0.16 -0.04 2.97 3.16 1xyfB1 CYS 925 HB3 0.04 -0.04 0.07 -0.04 2.97 3.00 1xyfB1 SER 926 H 0.05 -0.04 0.22 -0.55 8.46 8.15 1xyfB1 SER 926 HA 0.02 0.19 0.52 -0.75 4.49 4.47 1xyfB1 SER 926 HB2 0.03 0.01 0.12 -0.04 3.95 4.08 1xyfB1 SER 926 HB3 0.06 0.12 -0.19 -0.04 3.93 3.87 1xyfB1 ASN 927 H 0.03 -0.02 0.13 -0.55 8.53 8.11 1xyfB1 ASN 927 HA 0.00 0.06 0.29 -0.75 4.76 4.35 1xyfB1 ASN 927 HB2 0.00 -0.06 -0.14 -0.04 2.88 2.64 1xyfB1 ASN 927 HB3 -0.01 0.10 0.02 -0.04 2.79 2.87 1xyfB1 ASN 927 HD21 -0.02 0.05 0.04 -0.04 7.03 7.06 1xyfB1 ASN 927 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 1xyfB1 GLY 928 H 0.00 -0.09 -0.45 -0.55 8.43 7.35 1xyfB1 GLY 928 HA2 -0.03 0.19 0.49 -0.51 4.01 4.15 1xyfB1 GLY 928 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 1xyfB1 SER 929 H -0.08 0.19 0.16 -0.55 8.46 8.19 1xyfB1 SER 929 HA -0.15 0.18 0.48 -0.75 4.49 4.25 1xyfB1 SER 929 HB2 -0.14 -0.02 0.06 -0.04 3.95 3.81 1xyfB1 SER 929 HB3 -0.09 0.09 0.11 -0.04 3.93 4.00 1xyfB1 ASN 930 H -0.12 0.08 -0.21 -0.55 8.53 7.73 1xyfB1 ASN 930 HA -0.34 0.13 0.60 -0.75 4.76 4.41 1xyfB1 ASN 930 HB2 -0.09 0.04 0.18 -0.04 2.88 2.97 1xyfB1 ASN 930 HB3 -0.11 0.07 0.05 -0.04 2.79 2.76 1xyfB1 ASN 930 HD21 -0.03 -0.04 -0.13 -0.04 7.03 6.78 1xyfB1 ASN 930 HD22 -0.03 0.47 0.03 -0.04 7.74 8.17 1xyfB1 GLN 931 H -0.23 0.23 -0.73 -0.55 8.47 7.19 1xyfB1 GLN 931 HA 0.14 0.40 0.79 -0.75 4.36 4.94 1xyfB1 GLN 931 HB2 -0.00 -0.03 -0.07 -0.04 2.15 2.01 1xyfB1 GLN 931 HB3 0.10 -0.07 0.12 -0.04 2.02 2.12 1xyfB1 GLN 931 HG2 0.16 0.25 -0.09 -0.04 2.40 2.68 1xyfB1 GLN 931 HG3 0.05 -0.10 -0.38 -0.04 2.39 1.91 1xyfB1 GLN 931 HE21 0.18 0.55 -0.11 -0.04 6.97 7.56 1xyfB1 GLN 931 HE22 0.19 -0.02 -0.20 -0.04 7.69 7.61 1xyfB1 ARG 932 H -0.47 0.12 -0.04 -0.55 8.46 7.52 1xyfB1 ARG 932 HA -0.10 0.30 0.75 -0.75 4.34 4.54 1xyfB1 ARG 932 HB2 -0.22 -0.09 0.18 -0.04 1.90 1.72 1xyfB1 ARG 932 HB3 -0.13 0.06 0.05 -0.04 1.80 1.74 1xyfB1 ARG 932 HG2 -0.05 0.02 -0.14 -0.04 1.67 1.46 1xyfB1 ARG 932 HG3 -0.10 0.14 -0.15 -0.04 1.67 1.52 1xyfB1 ARG 932 HD2 -0.05 0.12 0.02 -0.04 3.22 3.27 1xyfB1 ARG 932 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 1xyfB1 TRP 933 H 0.10 0.84 0.38 -0.55 7.97 8.75 1xyfB1 TRP 933 HA -0.08 0.24 1.00 -0.75 4.62 5.04 1xyfB1 TRP 933 HB2 -0.13 0.00 -0.10 -0.04 3.23 2.95 1xyfB1 TRP 933 HB3 -0.14 -0.04 -0.15 -0.04 3.23 2.87 1xyfB1 TRP 933 HD1 -0.10 0.17 -0.05 -0.04 7.22 7.20 1xyfB1 TRP 933 HE1 -0.08 0.24 -0.09 -0.04 10.20 10.23 1xyfB1 TRP 933 HE3 -0.13 0.03 -0.53 -0.04 7.59 6.92 1xyfB1 TRP 933 HZ2 -0.09 0.03 -0.39 -0.04 7.44 6.95 1xyfB1 TRP 933 HZ3 -0.10 0.03 -0.17 -0.04 7.13 6.84 1xyfB1 TRP 933 HH2 -0.09 -0.02 -0.21 -0.04 7.19 6.82 1xyfB1 THR 934 H 0.12 0.56 0.30 -0.55 8.28 8.71 1xyfB1 THR 934 HA 0.03 0.17 0.91 -0.75 4.39 4.75 1xyfB1 THR 934 HB -0.00 0.00 -0.14 -0.04 4.32 4.14 1xyfB1 THR 934 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1xyfB1 ARG 935 H 0.01 0.14 0.15 -0.55 8.46 8.21 1xyfB1 ARG 935 HA 0.02 0.36 1.03 -0.75 4.34 4.99 1xyfB1 ARG 935 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1xyfB1 ARG 935 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 1xyfB1 ARG 935 HG2 -0.04 0.03 -0.12 -0.04 1.67 1.50 1xyfB1 ARG 935 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.49 1xyfB1 ARG 935 HD2 0.01 0.13 -0.03 -0.04 3.22 3.28 1xyfB1 ARG 935 HD3 -0.09 -0.04 -0.08 -0.04 3.22 2.96 1xyfB1 THR 936 H 0.03 0.49 0.13 -0.55 8.28 8.38 1xyfB1 THR 936 HA 0.02 0.17 0.38 -0.75 4.39 4.21 1xyfB1 THR 936 HB 0.02 0.01 0.04 -0.04 4.32 4.36 1xyfB1 THR 936 HG23 0.02 0.02 -0.36 -0.04 1.22 0.87