============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 6 0.840 37.606 29.105 35.878 -99.200 -91.000 TYR 20 0.840 25.408 -0.116 33.069 -99.200 -91.000 PHE 22 1.000 30.719 5.694 38.222 -99.200 -91.000 TYR 23 0.840 26.675 2.987 37.894 -99.200 -91.000 TYR 30 0.840 30.642 8.972 31.316 -99.200 -91.000 PHE 38 1.000 30.668 17.529 34.535 -99.200 -91.000 PHE 49 1.000 8.467 2.061 43.952 -99.200 -91.000 PHE 59 1.000 13.283 -1.277 50.033 -99.200 -91.000 PHE 61 1.000 19.181 0.577 49.960 -99.200 -91.000 PHE 70 1.000 33.309 9.201 40.508 -99.200 -91.000 HIS 81 0.900 15.649 11.806 38.279 -99.200 -91.000 TRP 85 1.040 8.603 9.534 36.124 -99.200 -91.000 TRP6 85 1.020 10.374 8.373 35.062 -99.200 -91.000 HIS 86 0.900 4.425 9.676 34.327 -99.200 -91.000 TRP 92 1.040 7.365 -4.982 43.265 -99.200 -91.000 TRP6 92 1.020 6.440 -3.580 44.934 -99.200 -91.000 TRP 98 1.040 -1.057 -1.810 44.507 -99.200 -91.000 TRP6 98 1.020 0.189 -2.871 46.226 -99.200 -91.000 HIS 110 0.900 10.826 3.074 46.671 -99.200 -91.000 HIS 117 0.900 21.665 2.205 52.373 -99.200 -91.000 TYR 118 0.840 21.464 6.131 49.066 -99.200 -91.000 TRP 125 1.040 16.699 12.515 48.740 -99.200 -91.000 TRP6 125 1.020 16.671 10.457 47.567 -99.200 -91.000 TRP 144 1.040 2.914 6.448 42.353 -99.200 -91.000 TRP6 144 1.020 3.412 4.970 44.151 -99.200 -91.000 TYR 152 0.840 0.079 11.541 43.413 -99.200 -91.000 TYR 155 0.840 -1.564 11.407 52.866 -99.200 -91.000 PHE 157 1.000 7.060 17.113 47.523 -99.200 -91.000 TYR 159 0.840 3.806 8.887 53.855 -99.200 -91.000 PHE 170 1.000 15.165 21.024 44.732 -99.200 -91.000 TYR 171 0.840 6.168 18.626 40.484 -99.200 -91.000 TYR 174 0.840 7.739 16.871 30.315 -99.200 -91.000 PHE 187 1.000 3.911 30.946 41.630 -99.200 -91.000 PHE 205 1.000 12.147 26.458 36.635 -99.200 -91.000 HIS 208 0.900 15.277 17.012 29.486 -99.200 -91.000 PHE 209 1.000 15.196 25.219 28.389 -99.200 -91.000 TYR 217 0.840 11.692 29.245 26.382 -99.200 -91.000 TYR 228 0.840 8.413 28.230 41.061 -99.200 -91.000 PHE 237 1.000 18.314 27.020 35.425 -99.200 -91.000 PHE 254 1.000 28.184 20.896 17.138 -99.200 -91.000 TYR 261 0.840 24.447 23.678 26.998 -99.200 -91.000 PHE 277 1.000 24.146 25.369 33.885 -99.200 -91.000 TRP 280 1.040 19.132 13.165 31.731 -99.200 -91.000 TRP6 280 1.020 19.044 13.116 34.129 -99.200 -91.000 PHE 282 1.000 30.950 13.584 30.900 -99.200 -91.000 TYR 286 0.840 28.579 6.817 26.554 -99.200 -91.000 TRP 288 1.040 17.072 12.446 27.348 -99.200 -91.000 TRP6 288 1.020 14.731 12.708 27.661 -99.200 -91.000 PHE 293 1.000 12.497 15.271 22.919 -99.200 -91.000 TYR 296 0.840 14.700 18.216 17.112 -99.200 -91.000 TYR 302 0.840 33.971 17.601 27.617 -99.200 -91.000 TYR 306 0.840 34.471 10.880 25.915 -99.200 -91.000 TYR 312 0.840 35.094 22.711 29.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyzA1 ASN 516 HA -0.10 0.00 0.12 -0.75 4.76 4.03 1xyzA1 ASN 516 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.83 1xyzA1 ASN 516 HB3 0.12 -0.03 0.09 -0.04 2.79 2.93 1xyzA1 ASN 516 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1xyzA1 ASN 516 HD22 0.05 -0.03 0.01 -0.04 7.74 7.72 1xyzA1 ALA 517 H -0.11 0.19 0.11 -0.55 8.40 8.05 1xyzA1 ALA 517 HA 0.04 0.08 0.58 -0.75 4.34 4.29 1xyzA1 ALA 517 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.40 1xyzA1 LEU 518 H -0.07 0.12 0.22 -0.55 8.37 8.10 1xyzA1 LEU 518 HA -0.02 0.07 0.40 -0.75 4.35 4.06 1xyzA1 LEU 518 HB2 -0.23 0.14 0.24 -0.04 1.64 1.75 1xyzA1 LEU 518 HB3 -0.12 0.01 0.05 -0.04 1.64 1.53 1xyzA1 LEU 518 HG -0.37 -0.03 0.12 -0.04 1.64 1.33 1xyzA1 LEU 518 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 1xyzA1 LEU 518 HD23 -0.41 0.02 0.02 -0.04 0.89 0.48 1xyzA1 ARG 519 H -0.14 0.29 -0.04 -0.55 8.46 8.02 1xyzA1 ARG 519 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 1xyzA1 ARG 519 HB2 -0.05 0.02 -0.04 -0.04 1.90 1.79 1xyzA1 ARG 519 HB3 -0.07 0.03 -0.22 -0.04 1.80 1.50 1xyzA1 ARG 519 HG2 -0.12 -0.09 -0.04 -0.04 1.67 1.39 1xyzA1 ARG 519 HG3 -0.09 -0.03 -0.22 -0.04 1.67 1.29 1xyzA1 ARG 519 HD2 -0.08 0.07 -0.43 -0.04 3.22 2.73 1xyzA1 ARG 519 HD3 -0.09 0.06 -0.06 -0.04 3.22 3.09 1xyzA1 ASP 520 H -0.14 0.23 -0.42 -0.55 8.40 7.53 1xyzA1 ASP 520 HA -0.14 0.09 0.49 -0.75 4.63 4.31 1xyzA1 ASP 520 HB2 -0.44 0.12 0.09 -0.04 2.71 2.44 1xyzA1 ASP 520 HB3 -0.32 0.00 0.03 -0.04 2.70 2.37 1xyzA1 TYR 521 H -0.15 0.34 -0.07 -0.55 8.29 7.86 1xyzA1 TYR 521 HA -0.05 0.08 0.46 -0.75 4.56 4.29 1xyzA1 TYR 521 HB2 -0.10 0.03 0.08 -0.04 3.06 3.03 1xyzA1 TYR 521 HB3 -0.08 0.05 -0.08 -0.04 2.98 2.82 1xyzA1 TYR 521 HD2 -0.08 0.04 -0.11 -0.04 7.15 6.96 1xyzA1 TYR 521 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.74 1xyzA1 ALA 522 H 0.01 0.47 -0.14 -0.55 8.40 8.19 1xyzA1 ALA 522 HA -0.01 0.06 0.44 -0.75 4.34 4.07 1xyzA1 ALA 522 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1xyzA1 GLU 523 H -0.04 0.56 -0.07 -0.55 8.60 8.51 1xyzA1 GLU 523 HA -0.02 0.05 0.43 -0.75 4.29 3.99 1xyzA1 GLU 523 HB2 -0.06 0.08 0.24 -0.04 2.09 2.30 1xyzA1 GLU 523 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.91 1xyzA1 GLU 523 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.32 1xyzA1 GLU 523 HG3 -0.03 0.01 0.21 -0.04 2.34 2.48 1xyzA1 ALA 524 H -0.03 0.38 -0.37 -0.55 8.40 7.84 1xyzA1 ALA 524 HA -0.02 -0.04 0.34 -0.75 4.34 3.87 1xyzA1 ALA 524 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1xyzA1 ARG 525 H -0.01 0.40 -0.48 -0.55 8.46 7.81 1xyzA1 ARG 525 HA -0.01 0.13 0.89 -0.75 4.34 4.60 1xyzA1 ARG 525 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 1xyzA1 ARG 525 HB3 -0.02 -0.05 0.17 -0.04 1.80 1.86 1xyzA1 ARG 525 HG2 0.02 0.20 0.06 -0.04 1.67 1.91 1xyzA1 ARG 525 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.65 1xyzA1 ARG 525 HD2 0.00 0.02 -0.13 -0.04 3.22 3.08 1xyzA1 ARG 525 HD3 0.01 0.08 0.04 -0.04 3.22 3.30 1xyzA1 GLY 526 H -0.01 0.47 -0.15 -0.55 8.43 8.19 1xyzA1 GLY 526 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1xyzA1 GLY 526 HA3 -0.01 0.03 0.51 -0.51 4.01 4.03 1xyzA1 ILE 527 H -0.01 0.42 -0.07 -0.55 8.25 8.04 1xyzA1 ILE 527 HA -0.01 0.26 0.76 -0.75 4.18 4.43 1xyzA1 ILE 527 HB -0.03 -0.04 -0.03 -0.04 1.89 1.76 1xyzA1 ILE 527 HG12 -0.03 0.10 -0.27 -0.04 1.49 1.26 1xyzA1 ILE 527 HG13 -0.05 -0.09 -0.14 -0.04 1.21 0.90 1xyzA1 ILE 527 HG23 -0.01 -0.06 -0.31 -0.04 0.93 0.51 1xyzA1 ILE 527 HD13 -0.03 0.04 -0.16 -0.04 0.88 0.69 1xyzA1 LYS 528 H 0.02 0.61 0.28 -0.55 8.42 8.77 1xyzA1 LYS 528 HA 0.02 0.16 0.78 -0.75 4.32 4.52 1xyzA1 LYS 528 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 1xyzA1 LYS 528 HB3 0.02 -0.06 -0.13 -0.04 1.79 1.58 1xyzA1 LYS 528 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.39 1xyzA1 LYS 528 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.29 1xyzA1 LYS 528 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1xyzA1 LYS 528 HD3 -0.00 0.07 0.00 -0.04 1.68 1.71 1xyzA1 LYS 528 HE2 -0.01 0.03 -0.10 -0.04 2.99 2.87 1xyzA1 LYS 528 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1xyzA1 ILE 529 H 0.07 0.19 0.12 -0.55 8.25 8.09 1xyzA1 ILE 529 HA 0.23 0.35 0.98 -0.75 4.18 4.99 1xyzA1 ILE 529 HB 0.07 0.06 -0.09 -0.04 1.89 1.88 1xyzA1 ILE 529 HG12 0.38 -0.06 -0.09 -0.04 1.49 1.67 1xyzA1 ILE 529 HG13 0.40 0.16 0.15 -0.04 1.21 1.88 1xyzA1 ILE 529 HG23 0.07 -0.02 0.01 -0.04 0.93 0.95 1xyzA1 ILE 529 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1xyzA1 GLY 530 H 0.21 0.60 0.35 -0.55 8.43 9.03 1xyzA1 GLY 530 HA2 0.11 0.17 1.00 -0.51 4.01 4.78 1xyzA1 GLY 530 HA3 0.02 0.00 0.23 -0.51 4.01 3.75 1xyzA1 THR 531 H -0.22 0.53 0.27 -0.55 8.28 8.32 1xyzA1 THR 531 HA -0.13 0.34 0.78 -0.75 4.39 4.62 1xyzA1 THR 531 HB -0.72 0.06 -0.17 -0.04 4.32 3.45 1xyzA1 THR 531 HG23 -0.61 -0.01 -0.10 -0.04 1.22 0.46 1xyzA1 CYS 532 H -0.30 0.18 0.26 -0.55 8.50 8.10 1xyzA1 CYS 532 HA -0.39 0.20 0.73 -0.75 4.58 4.36 1xyzA1 CYS 532 HB2 -1.12 -0.02 -0.12 -0.04 2.97 1.67 1xyzA1 CYS 532 HB3 -1.86 0.08 -0.02 -0.04 2.97 1.12 1xyzA1 VAL 533 H -0.28 0.46 0.31 -0.55 8.24 8.18 1xyzA1 VAL 533 HA -0.05 0.11 0.86 -0.75 4.13 4.30 1xyzA1 VAL 533 HB -0.25 -0.07 0.19 -0.04 2.12 1.95 1xyzA1 VAL 533 HG13 -0.63 0.01 -0.07 -0.04 0.97 0.24 1xyzA1 VAL 533 HG23 -0.31 0.04 -0.07 -0.04 0.95 0.57 1xyzA1 ASN 534 H 0.04 0.16 0.12 -0.55 8.53 8.30 1xyzA1 ASN 534 HA -0.12 0.09 0.62 -0.75 4.76 4.59 1xyzA1 ASN 534 HB2 -0.58 -0.01 0.03 -0.04 2.88 2.27 1xyzA1 ASN 534 HB3 -0.31 -0.03 0.07 -0.04 2.79 2.48 1xyzA1 ASN 534 HD21 -0.15 0.11 -0.13 -0.04 7.03 6.82 1xyzA1 ASN 534 HD22 -0.12 -0.04 -0.09 -0.04 7.74 7.45 1xyzA1 TYR 535 H -0.00 0.14 0.13 -0.55 8.29 8.00 1xyzA1 TYR 535 HA 0.15 0.06 0.14 -0.75 4.56 4.16 1xyzA1 TYR 535 HB2 -0.04 0.00 0.13 -0.04 3.06 3.12 1xyzA1 TYR 535 HB3 -0.10 0.06 0.08 -0.04 2.98 2.97 1xyzA1 TYR 535 HD2 -0.00 -0.00 -0.04 -0.04 7.15 7.07 1xyzA1 TYR 535 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.74 1xyzA1 PRO 536 HA -0.32 0.03 0.33 -0.51 4.44 3.97 1xyzA1 PRO 536 HB2 -0.64 0.05 -0.09 -0.04 2.28 1.56 1xyzA1 PRO 536 HB3 -0.25 0.01 -0.02 -0.04 2.02 1.71 1xyzA1 PRO 536 HG2 -1.39 0.06 -0.03 -0.04 2.03 0.63 1xyzA1 PRO 536 HG3 -0.37 0.08 -0.01 -0.04 2.03 1.69 1xyzA1 PRO 536 HD2 -0.89 0.08 -0.31 -0.04 3.68 2.52 1xyzA1 PRO 536 HD3 -0.46 0.04 0.02 -0.04 3.65 3.21 1xyzA1 PHE 537 H -0.32 0.43 -0.38 -0.55 8.34 7.51 1xyzA1 PHE 537 HA -0.26 0.02 0.38 -0.75 4.62 4.01 1xyzA1 PHE 537 HB2 -0.21 -0.05 0.04 -0.04 3.15 2.89 1xyzA1 PHE 537 HB3 -0.59 0.07 0.02 -0.04 3.06 2.52 1xyzA1 PHE 537 HD2 -1.29 -0.06 -0.10 -0.04 7.28 5.79 1xyzA1 PHE 537 HE2 -1.12 0.02 -0.13 -0.04 7.38 6.11 1xyzA1 PHE 537 HZ -0.46 0.09 -0.08 -0.04 7.32 6.83 1xyzA1 TYR 538 H -0.30 0.29 -0.13 -0.55 8.29 7.59 1xyzA1 TYR 538 HA -0.45 0.12 0.35 -0.75 4.56 3.83 1xyzA1 TYR 538 HB2 -0.62 0.04 0.12 -0.04 3.06 2.56 1xyzA1 TYR 538 HB3 -0.14 0.01 0.01 -0.04 2.98 2.82 1xyzA1 TYR 538 HD2 -0.04 0.06 0.02 -0.04 7.15 7.16 1xyzA1 TYR 538 HE2 0.14 0.07 -0.04 -0.04 6.85 6.98 1xyzA1 ASN 539 H -0.38 0.13 -0.12 -0.55 8.53 7.62 1xyzA1 ASN 539 HA -0.11 0.27 0.81 -0.75 4.76 4.97 1xyzA1 ASN 539 HB2 -0.05 0.04 0.13 -0.04 2.88 2.97 1xyzA1 ASN 539 HB3 -0.09 -0.02 0.01 -0.04 2.79 2.65 1xyzA1 ASN 539 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 1xyzA1 ASN 539 HD22 0.07 0.03 -0.02 -0.04 7.74 7.78 1xyzA1 ASN 540 H -0.28 0.32 -0.45 -0.55 8.53 7.58 1xyzA1 ASN 540 HA -0.17 0.03 0.24 -0.75 4.76 4.10 1xyzA1 ASN 540 HB2 -0.10 0.19 -0.10 -0.04 2.88 2.82 1xyzA1 ASN 540 HB3 -0.09 -0.07 0.16 -0.04 2.79 2.76 1xyzA1 ASN 540 HD21 -0.18 0.03 -0.07 -0.04 7.03 6.77 1xyzA1 ASN 540 HD22 -0.13 -0.00 -0.32 -0.04 7.74 7.26 1xyzA1 SER 541 H -0.13 0.11 -0.25 -0.55 8.46 7.65 1xyzA1 SER 541 HA -0.03 0.18 0.43 -0.75 4.49 4.33 1xyzA1 SER 541 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1xyzA1 SER 541 HB3 -0.03 0.05 -0.00 -0.04 3.93 3.90 1xyzA1 ASP 542 H -0.05 0.14 -0.45 -0.55 8.40 7.49 1xyzA1 ASP 542 HA 0.06 0.25 0.80 -0.75 4.63 4.99 1xyzA1 ASP 542 HB2 0.11 0.06 -0.20 -0.04 2.71 2.63 1xyzA1 ASP 542 HB3 0.09 -0.08 0.08 -0.04 2.70 2.75 1xyzA1 PRO 543 HA 0.00 0.11 0.41 -0.51 4.44 4.45 1xyzA1 PRO 543 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 1xyzA1 PRO 543 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1xyzA1 PRO 543 HG2 -0.00 0.07 0.03 -0.04 2.03 2.09 1xyzA1 PRO 543 HG3 -0.01 0.16 0.02 -0.04 2.03 2.15 1xyzA1 PRO 543 HD2 0.02 0.07 0.13 -0.04 3.68 3.85 1xyzA1 PRO 543 HD3 0.01 0.29 -0.28 -0.04 3.65 3.62 1xyzA1 THR 544 H -0.05 0.15 -0.17 -0.55 8.28 7.66 1xyzA1 THR 544 HA -0.15 0.14 0.41 -0.75 4.39 4.04 1xyzA1 THR 544 HB -0.50 -0.05 -0.01 -0.04 4.32 3.72 1xyzA1 THR 544 HG23 -0.51 0.02 -0.07 -0.04 1.22 0.62 1xyzA1 TYR 545 H 0.03 0.10 -0.33 -0.55 8.29 7.53 1xyzA1 TYR 545 HA 0.10 0.02 0.33 -0.75 4.56 4.26 1xyzA1 TYR 545 HB2 0.24 -0.05 0.06 -0.04 3.06 3.27 1xyzA1 TYR 545 HB3 0.07 0.24 0.10 -0.04 2.98 3.35 1xyzA1 TYR 545 HD2 0.20 0.04 -0.14 -0.04 7.15 7.22 1xyzA1 TYR 545 HE2 -0.14 -0.00 0.02 -0.04 6.85 6.69 1xyzA1 ASN 546 H 0.18 0.36 -0.15 -0.55 8.53 8.38 1xyzA1 ASN 546 HA 0.19 -0.00 0.35 -0.75 4.76 4.54 1xyzA1 ASN 546 HB2 0.06 0.09 0.11 -0.04 2.88 3.09 1xyzA1 ASN 546 HB3 0.10 0.05 0.02 -0.04 2.79 2.92 1xyzA1 ASN 546 HD21 -0.33 0.14 0.08 -0.04 7.03 6.89 1xyzA1 ASN 546 HD22 -0.13 0.04 0.01 -0.04 7.74 7.63 1xyzA1 SER 547 H -0.01 0.40 -0.25 -0.55 8.46 8.06 1xyzA1 SER 547 HA 0.02 0.09 0.44 -0.75 4.49 4.28 1xyzA1 SER 547 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 1xyzA1 SER 547 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1xyzA1 ILE 548 H -0.12 0.46 -0.10 -0.55 8.25 7.94 1xyzA1 ILE 548 HA -0.17 0.08 0.54 -0.75 4.18 3.87 1xyzA1 ILE 548 HB -0.22 0.04 0.13 -0.04 1.89 1.79 1xyzA1 ILE 548 HG12 -0.20 0.01 0.03 -0.04 1.49 1.28 1xyzA1 ILE 548 HG13 -0.20 0.05 0.05 -0.04 1.21 1.07 1xyzA1 ILE 548 HG23 -0.62 -0.02 -0.11 -0.04 0.93 0.14 1xyzA1 ILE 548 HD13 -0.34 -0.02 -0.03 -0.04 0.88 0.45 1xyzA1 LEU 549 H -0.15 0.54 -0.04 -0.55 8.37 8.17 1xyzA1 LEU 549 HA -0.10 -0.05 0.40 -0.75 4.35 3.84 1xyzA1 LEU 549 HB2 -0.12 -0.07 0.08 -0.04 1.64 1.48 1xyzA1 LEU 549 HB3 0.09 0.10 0.14 -0.04 1.64 1.93 1xyzA1 LEU 549 HG 0.26 0.12 -0.26 -0.04 1.64 1.72 1xyzA1 LEU 549 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1xyzA1 LEU 549 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.57 1xyzA1 GLN 550 H 0.13 0.49 -0.13 -0.55 8.47 8.42 1xyzA1 GLN 550 HA 0.05 0.10 0.37 -0.75 4.36 4.13 1xyzA1 GLN 550 HB2 -0.06 0.04 0.09 -0.04 2.15 2.17 1xyzA1 GLN 550 HB3 0.29 -0.07 0.07 -0.04 2.02 2.27 1xyzA1 GLN 550 HG2 0.09 0.16 0.17 -0.04 2.40 2.77 1xyzA1 GLN 550 HG3 0.01 0.04 -0.10 -0.04 2.39 2.30 1xyzA1 GLN 550 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 1xyzA1 GLN 550 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1xyzA1 ARG 551 H -0.07 0.17 -0.51 -0.55 8.46 7.50 1xyzA1 ARG 551 HA -0.08 0.18 0.75 -0.75 4.34 4.44 1xyzA1 ARG 551 HB2 -0.06 0.09 0.13 -0.04 1.90 2.01 1xyzA1 ARG 551 HB3 -0.11 -0.02 0.21 -0.04 1.80 1.84 1xyzA1 ARG 551 HG2 -0.07 -0.07 -0.10 -0.04 1.67 1.38 1xyzA1 ARG 551 HG3 -0.06 0.01 0.06 -0.04 1.67 1.64 1xyzA1 ARG 551 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1xyzA1 ARG 551 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 1xyzA1 GLU 552 H -0.27 0.50 0.14 -0.55 8.60 8.42 1xyzA1 GLU 552 HA -0.24 0.03 0.71 -0.75 4.29 4.03 1xyzA1 GLU 552 HB2 -1.12 0.08 0.08 -0.04 2.09 1.10 1xyzA1 GLU 552 HB3 -0.65 -0.13 0.12 -0.04 1.99 1.29 1xyzA1 GLU 552 HG2 -0.19 0.07 0.09 -0.04 2.34 2.27 1xyzA1 GLU 552 HG3 -0.10 -0.05 0.05 -0.04 2.34 2.19 1xyzA1 PHE 553 H -0.14 0.36 -0.01 -0.55 8.34 8.00 1xyzA1 PHE 553 HA -0.03 0.14 1.01 -0.75 4.62 4.98 1xyzA1 PHE 553 HB2 -0.06 0.12 0.10 -0.04 3.15 3.26 1xyzA1 PHE 553 HB3 -0.03 0.03 0.21 -0.04 3.06 3.24 1xyzA1 PHE 553 HD2 -0.13 0.13 -0.11 -0.04 7.28 7.13 1xyzA1 PHE 553 HE2 -0.56 -0.04 -0.12 -0.04 7.38 6.62 1xyzA1 PHE 553 HZ 0.04 -0.08 -0.07 -0.04 7.32 7.17 1xyzA1 SER 554 H 0.14 0.49 0.41 -0.55 8.46 8.95 1xyzA1 SER 554 HA 0.01 0.34 0.93 -0.75 4.49 5.02 1xyzA1 SER 554 HB2 -0.01 0.06 0.28 -0.04 3.95 4.24 1xyzA1 SER 554 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1xyzA1 MET 555 H 0.11 0.22 0.15 -0.55 8.47 8.40 1xyzA1 MET 555 HA -0.02 0.36 0.73 -0.75 4.52 4.84 1xyzA1 MET 555 HB2 0.00 0.07 -0.33 -0.04 2.15 1.85 1xyzA1 MET 555 HB3 0.03 -0.11 -0.37 -0.04 2.03 1.53 1xyzA1 MET 555 HG2 -0.05 -0.07 -0.36 -0.04 2.63 2.11 1xyzA1 MET 555 HG3 -0.06 0.07 -0.27 -0.04 2.56 2.25 1xyzA1 MET 555 HE3 -0.06 0.02 -0.19 -0.04 2.10 1.83 1xyzA1 VAL 556 H -0.06 0.60 0.32 -0.55 8.24 8.55 1xyzA1 VAL 556 HA -0.12 0.27 0.91 -0.75 4.13 4.44 1xyzA1 VAL 556 HB -0.14 -0.10 0.05 -0.04 2.12 1.88 1xyzA1 VAL 556 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.75 1xyzA1 VAL 556 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.80 1xyzA1 VAL 557 H -0.17 0.40 0.32 -0.55 8.24 8.24 1xyzA1 VAL 557 HA -0.13 0.26 0.75 -0.75 4.13 4.25 1xyzA1 VAL 557 HB -0.13 -0.10 -0.14 -0.04 2.12 1.71 1xyzA1 VAL 557 HG13 -0.03 0.06 -0.15 -0.04 0.97 0.81 1xyzA1 VAL 557 HG23 -0.07 0.02 -0.37 -0.04 0.95 0.49 1xyzA1 CYS 558 H -0.07 0.27 0.13 -0.55 8.50 8.28 1xyzA1 CYS 558 HA -0.04 0.06 0.64 -0.75 4.58 4.49 1xyzA1 CYS 558 HB2 0.03 0.13 0.12 -0.04 2.97 3.20 1xyzA1 CYS 558 HB3 0.06 -0.30 -0.08 -0.04 2.97 2.61 1xyzA1 GLU 559 H -0.09 0.28 0.25 -0.55 8.60 8.49 1xyzA1 GLU 559 HA -0.30 0.14 0.35 -0.75 4.29 3.73 1xyzA1 GLU 559 HB2 -0.39 0.04 -0.03 -0.04 2.09 1.66 1xyzA1 GLU 559 HB3 -0.08 -0.07 0.14 -0.04 1.99 1.94 1xyzA1 GLU 559 HG2 0.03 0.02 -0.19 -0.04 2.34 2.15 1xyzA1 GLU 559 HG3 -0.42 0.03 -0.03 -0.04 2.34 1.88 1xyzA1 ASN 560 H 0.06 -0.10 0.05 -0.55 8.53 7.99 1xyzA1 ASN 560 HA 0.16 0.31 0.94 -0.75 4.76 5.41 1xyzA1 ASN 560 HB2 0.05 -0.03 -0.02 -0.04 2.88 2.84 1xyzA1 ASN 560 HB3 0.08 0.03 0.03 -0.04 2.79 2.89 1xyzA1 ASN 560 HD21 0.08 0.02 -0.10 -0.04 7.03 6.99 1xyzA1 ASN 560 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.64 1xyzA1 GLU 561 H 0.07 -0.07 0.03 -0.55 8.60 8.08 1xyzA1 GLU 561 HA 0.05 0.17 0.44 -0.75 4.29 4.20 1xyzA1 GLU 561 HB2 0.04 -0.00 0.01 -0.04 2.09 2.10 1xyzA1 GLU 561 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 1xyzA1 GLU 561 HG2 -0.41 0.05 0.01 -0.04 2.34 1.94 1xyzA1 GLU 561 HG3 -0.09 0.08 -0.01 -0.04 2.34 2.28 1xyzA1 MET 562 H 0.12 0.12 -0.37 -0.55 8.47 7.79 1xyzA1 MET 562 HA 0.18 0.26 0.85 -0.75 4.52 5.05 1xyzA1 MET 562 HB2 0.09 0.09 0.02 -0.04 2.15 2.30 1xyzA1 MET 562 HB3 0.19 0.00 0.01 -0.04 2.03 2.20 1xyzA1 MET 562 HG2 0.17 0.10 -0.02 -0.04 2.63 2.84 1xyzA1 MET 562 HG3 0.07 -0.17 -0.31 -0.04 2.56 2.11 1xyzA1 MET 562 HE3 0.03 0.02 -0.09 -0.04 2.10 2.02 1xyzA1 LYS 563 H 0.15 0.18 -0.13 -0.55 8.42 8.08 1xyzA1 LYS 563 HA 0.19 0.23 0.76 -0.75 4.32 4.73 1xyzA1 LYS 563 HB2 0.20 0.10 0.16 -0.04 1.87 2.28 1xyzA1 LYS 563 HB3 0.29 0.02 0.14 -0.04 1.79 2.20 1xyzA1 LYS 563 HG2 0.15 0.01 0.01 -0.04 1.46 1.59 1xyzA1 LYS 563 HG3 0.10 0.01 -0.08 -0.04 1.46 1.45 1xyzA1 LYS 563 HD2 0.24 -0.02 0.12 -0.04 1.69 1.99 1xyzA1 LYS 563 HD3 0.58 -0.04 0.01 -0.04 1.68 2.19 1xyzA1 LYS 563 HE2 -0.17 -0.07 -0.05 -0.04 2.99 2.66 1xyzA1 LYS 563 HE3 0.19 0.16 0.02 -0.04 2.99 3.31 1xyzA1 PHE 564 H 0.37 0.23 0.20 -0.55 8.34 8.59 1xyzA1 PHE 564 HA 0.15 0.07 0.34 -0.75 4.62 4.42 1xyzA1 PHE 564 HB2 0.04 0.13 0.25 -0.04 3.15 3.53 1xyzA1 PHE 564 HB3 0.00 0.01 0.20 -0.04 3.06 3.24 1xyzA1 PHE 564 HD2 -0.19 0.15 -0.03 -0.04 7.28 7.18 1xyzA1 PHE 564 HE2 -0.14 -0.01 -0.01 -0.04 7.38 7.19 1xyzA1 PHE 564 HZ 0.12 -0.02 -0.04 -0.04 7.32 7.34 1xyzA1 ASP 565 H 0.22 0.37 -0.03 -0.55 8.40 8.41 1xyzA1 ASP 565 HA 0.19 0.09 0.29 -0.75 4.63 4.45 1xyzA1 ASP 565 HB2 0.06 -0.03 -0.10 -0.04 2.71 2.60 1xyzA1 ASP 565 HB3 0.04 -0.04 -0.40 -0.04 2.70 2.26 1xyzA1 ALA 566 H 0.15 0.20 -0.35 -0.55 8.40 7.85 1xyzA1 ALA 566 HA 0.07 0.05 0.53 -0.75 4.34 4.23 1xyzA1 ALA 566 HB3 0.09 -0.00 0.01 -0.04 1.41 1.46 1xyzA1 LEU 567 H 0.15 0.40 -0.12 -0.55 8.37 8.26 1xyzA1 LEU 567 HA 0.05 0.19 0.74 -0.75 4.35 4.58 1xyzA1 LEU 567 HB2 0.22 0.07 -0.05 -0.04 1.64 1.84 1xyzA1 LEU 567 HB3 0.18 -0.04 -0.10 -0.04 1.64 1.64 1xyzA1 LEU 567 HG 0.21 0.01 -0.02 -0.04 1.64 1.80 1xyzA1 LEU 567 HD13 0.30 0.02 -0.11 -0.04 0.93 1.10 1xyzA1 LEU 567 HD23 0.30 0.04 0.03 -0.04 0.89 1.22 1xyzA1 GLN 568 H 0.09 0.56 -0.11 -0.55 8.47 8.46 1xyzA1 GLN 568 HA -0.31 0.44 0.94 -0.75 4.36 4.66 1xyzA1 GLN 568 HB2 -0.17 -0.04 -0.07 -0.04 2.15 1.83 1xyzA1 GLN 568 HB3 0.06 -0.04 0.18 -0.04 2.02 2.18 1xyzA1 GLN 568 HG2 -0.05 0.06 -0.01 -0.04 2.40 2.36 1xyzA1 GLN 568 HG3 -1.07 0.09 -0.00 -0.04 2.39 1.37 1xyzA1 GLN 568 HE21 0.41 -0.01 -0.01 -0.04 6.97 7.32 1xyzA1 GLN 568 HE22 0.32 0.05 -0.00 -0.04 7.69 8.02 1xyzA1 PRO 569 HA 0.23 0.03 0.47 -0.51 4.44 4.66 1xyzA1 PRO 569 HB2 0.06 -0.07 -0.01 -0.04 2.28 2.21 1xyzA1 PRO 569 HB3 0.06 0.12 0.12 -0.04 2.02 2.28 1xyzA1 PRO 569 HG2 -0.03 -0.04 -0.04 -0.04 2.03 1.88 1xyzA1 PRO 569 HG3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1xyzA1 PRO 569 HD2 -0.11 0.34 -0.05 -0.04 3.68 3.82 1xyzA1 PRO 569 HD3 -0.00 0.21 -0.41 -0.04 3.65 3.40 1xyzA1 ARG 570 H -0.06 0.37 -0.13 -0.55 8.46 8.09 1xyzA1 ARG 570 HA -0.15 0.06 0.70 -0.75 4.34 4.21 1xyzA1 ARG 570 HB2 -0.15 0.00 -0.06 -0.04 1.90 1.66 1xyzA1 ARG 570 HB3 -0.20 0.02 0.01 -0.04 1.80 1.59 1xyzA1 ARG 570 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1xyzA1 ARG 570 HG3 -0.01 -0.04 -0.32 -0.04 1.67 1.26 1xyzA1 ARG 570 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 1xyzA1 ARG 570 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1xyzA1 GLN 571 H -0.94 0.10 0.07 -0.55 8.47 7.15 1xyzA1 GLN 571 HA -1.67 0.04 0.35 -0.75 4.36 2.33 1xyzA1 GLN 571 HB2 -1.23 -0.02 0.07 -0.04 2.15 0.94 1xyzA1 GLN 571 HB3 -0.51 0.02 0.08 -0.04 2.02 1.57 1xyzA1 GLN 571 HG2 -0.33 0.05 -0.19 -0.04 2.40 1.89 1xyzA1 GLN 571 HG3 -0.88 -0.03 0.02 -0.04 2.39 1.46 1xyzA1 GLN 571 HE21 0.41 -0.00 -0.02 -0.04 6.97 7.32 1xyzA1 GLN 571 HE22 0.14 0.00 -0.03 -0.04 7.69 7.77 1xyzA1 ASN 572 H -0.47 0.12 0.17 -0.55 8.53 7.80 1xyzA1 ASN 572 HA -0.18 0.02 0.29 -0.75 4.76 4.14 1xyzA1 ASN 572 HB2 -0.12 0.02 -0.19 -0.04 2.88 2.55 1xyzA1 ASN 572 HB3 -0.02 0.02 0.25 -0.04 2.79 2.99 1xyzA1 ASN 572 HD21 0.07 0.01 -0.01 -0.04 7.03 7.05 1xyzA1 ASN 572 HD22 -0.03 -0.03 -0.09 -0.04 7.74 7.55 1xyzA1 VAL 573 H -0.44 0.48 -0.25 -0.55 8.24 7.48 1xyzA1 VAL 573 HA -0.10 0.13 0.76 -0.75 4.13 4.16 1xyzA1 VAL 573 HB -0.20 -0.09 -0.00 -0.04 2.12 1.79 1xyzA1 VAL 573 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 1xyzA1 VAL 573 HG23 -0.13 0.04 -0.25 -0.04 0.95 0.57 1xyzA1 PHE 574 H 0.00 0.18 0.11 -0.55 8.34 8.08 1xyzA1 PHE 574 HA -0.25 0.51 1.08 -0.75 4.62 5.20 1xyzA1 PHE 574 HB2 -0.46 -0.05 0.08 -0.04 3.15 2.68 1xyzA1 PHE 574 HB3 -1.12 0.02 -0.05 -0.04 3.06 1.86 1xyzA1 PHE 574 HD2 -0.18 0.04 -0.16 -0.04 7.28 6.94 1xyzA1 PHE 574 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 1xyzA1 PHE 574 HZ 0.00 -0.03 -0.15 -0.04 7.32 7.10 1xyzA1 ASP 575 H -0.20 0.71 0.29 -0.55 8.40 8.65 1xyzA1 ASP 575 HA -0.12 0.09 0.99 -0.75 4.63 4.84 1xyzA1 ASP 575 HB2 -0.06 0.00 -0.01 -0.04 2.71 2.61 1xyzA1 ASP 575 HB3 -0.04 0.30 0.31 -0.04 2.70 3.23 1xyzA1 PHE 576 H -0.03 0.24 0.10 -0.55 8.34 8.10 1xyzA1 PHE 576 HA 0.14 0.21 0.74 -0.75 4.62 4.96 1xyzA1 PHE 576 HB2 -0.08 0.04 0.02 -0.04 3.15 3.09 1xyzA1 PHE 576 HB3 0.06 -0.01 0.11 -0.04 3.06 3.17 1xyzA1 PHE 576 HD2 -0.12 -0.01 -0.04 -0.04 7.28 7.06 1xyzA1 PHE 576 HE2 -0.17 0.00 -0.06 -0.04 7.38 7.12 1xyzA1 PHE 576 HZ -0.40 0.06 -0.17 -0.04 7.32 6.76 1xyzA1 SER 577 H 0.11 0.12 -0.15 -0.55 8.46 8.00 1xyzA1 SER 577 HA 0.16 0.12 0.31 -0.75 4.49 4.33 1xyzA1 SER 577 HB2 0.09 0.06 0.01 -0.04 3.95 4.07 1xyzA1 SER 577 HB3 0.08 0.04 0.10 -0.04 3.93 4.12 1xyzA1 LYS 578 H 0.09 0.17 -0.09 -0.55 8.42 8.04 1xyzA1 LYS 578 HA 0.15 0.11 0.48 -0.75 4.32 4.31 1xyzA1 LYS 578 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1xyzA1 LYS 578 HB3 -0.32 -0.04 0.03 -0.04 1.79 1.42 1xyzA1 LYS 578 HG2 -0.14 0.04 0.00 -0.04 1.46 1.32 1xyzA1 LYS 578 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 1xyzA1 LYS 578 HD2 -0.14 0.04 0.02 -0.04 1.69 1.56 1xyzA1 LYS 578 HD3 -0.63 -0.06 0.01 -0.04 1.68 0.96 1xyzA1 LYS 578 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xyzA1 LYS 578 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1xyzA1 GLY 579 H 0.22 0.18 -0.19 -0.55 8.43 8.09 1xyzA1 GLY 579 HA2 0.17 -0.02 0.29 -0.51 4.01 3.94 1xyzA1 GLY 579 HA3 0.28 0.13 0.25 -0.51 4.01 4.15 1xyzA1 ASP 580 H 0.32 0.57 -0.19 -0.55 8.40 8.56 1xyzA1 ASP 580 HA 0.30 0.07 0.44 -0.75 4.63 4.69 1xyzA1 ASP 580 HB2 0.23 0.09 0.07 -0.04 2.71 3.05 1xyzA1 ASP 580 HB3 0.17 -0.02 -0.03 -0.04 2.70 2.78 1xyzA1 GLN 581 H 0.24 0.38 -0.20 -0.55 8.47 8.34 1xyzA1 GLN 581 HA 0.18 0.06 0.52 -0.75 4.36 4.36 1xyzA1 GLN 581 HB2 0.21 0.10 0.15 -0.04 2.15 2.57 1xyzA1 GLN 581 HB3 0.39 0.05 0.15 -0.04 2.02 2.56 1xyzA1 GLN 581 HG2 0.18 -0.02 -0.09 -0.04 2.40 2.43 1xyzA1 GLN 581 HG3 0.12 0.00 0.05 -0.04 2.39 2.52 1xyzA1 GLN 581 HE21 -0.10 0.15 0.08 -0.04 6.97 7.05 1xyzA1 GLN 581 HE22 -0.23 0.00 -0.02 -0.04 7.69 7.41 1xyzA1 LEU 582 H 0.30 0.51 -0.10 -0.55 8.37 8.53 1xyzA1 LEU 582 HA 0.16 0.04 0.45 -0.75 4.35 4.24 1xyzA1 LEU 582 HB2 0.14 -0.06 0.05 -0.04 1.64 1.73 1xyzA1 LEU 582 HB3 0.10 0.10 0.07 -0.04 1.64 1.87 1xyzA1 LEU 582 HG -0.04 0.07 -0.24 -0.04 1.64 1.39 1xyzA1 LEU 582 HD13 -0.58 -0.01 -0.02 -0.04 0.93 0.27 1xyzA1 LEU 582 HD23 -0.10 -0.03 -0.17 -0.04 0.89 0.54 1xyzA1 LEU 583 H 0.17 0.49 -0.16 -0.55 8.37 8.32 1xyzA1 LEU 583 HA 0.07 0.03 0.36 -0.75 4.35 4.06 1xyzA1 LEU 583 HB2 0.13 -0.00 0.07 -0.04 1.64 1.79 1xyzA1 LEU 583 HB3 0.18 0.05 0.12 -0.04 1.64 1.96 1xyzA1 LEU 583 HG 0.08 -0.01 -0.17 -0.04 1.64 1.49 1xyzA1 LEU 583 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 1xyzA1 LEU 583 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 1xyzA1 ALA 584 H 0.16 0.47 -0.25 -0.55 8.40 8.23 1xyzA1 ALA 584 HA 0.08 0.03 0.40 -0.75 4.34 4.10 1xyzA1 ALA 584 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1xyzA1 PHE 585 H 0.31 0.38 -0.25 -0.55 8.34 8.23 1xyzA1 PHE 585 HA 0.07 0.02 0.45 -0.75 4.62 4.40 1xyzA1 PHE 585 HB2 0.27 -0.02 0.08 -0.04 3.15 3.44 1xyzA1 PHE 585 HB3 0.14 0.11 0.16 -0.04 3.06 3.42 1xyzA1 PHE 585 HD2 0.03 0.02 -0.10 -0.04 7.28 7.19 1xyzA1 PHE 585 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 1xyzA1 PHE 585 HZ 0.05 -0.05 -0.13 -0.04 7.32 7.15 1xyzA1 ALA 586 H 0.18 0.55 -0.15 -0.55 8.40 8.43 1xyzA1 ALA 586 HA -0.12 -0.01 0.24 -0.75 4.34 3.70 1xyzA1 ALA 586 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1xyzA1 GLU 587 H 0.01 0.54 -0.15 -0.55 8.60 8.46 1xyzA1 GLU 587 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1xyzA1 GLU 587 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1xyzA1 GLU 587 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1xyzA1 GLU 587 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1xyzA1 GLU 587 HG3 0.02 0.16 0.09 -0.04 2.34 2.56 1xyzA1 ARG 588 H -0.06 0.46 -0.15 -0.55 8.46 8.16 1xyzA1 ARG 588 HA -0.05 0.07 0.57 -0.75 4.34 4.18 1xyzA1 ARG 588 HB2 -0.04 -0.07 0.17 -0.04 1.90 1.92 1xyzA1 ARG 588 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 1xyzA1 ARG 588 HG2 -0.06 0.18 0.15 -0.04 1.67 1.90 1xyzA1 ARG 588 HG3 -0.11 -0.01 -0.09 -0.04 1.67 1.43 1xyzA1 ARG 588 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 1xyzA1 ARG 588 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1xyzA1 ASN 589 H -0.19 0.32 -0.53 -0.55 8.53 7.59 1xyzA1 ASN 589 HA -0.16 0.15 0.92 -0.75 4.76 4.92 1xyzA1 ASN 589 HB2 -0.51 0.06 0.07 -0.04 2.88 2.45 1xyzA1 ASN 589 HB3 -0.27 0.05 0.18 -0.04 2.79 2.71 1xyzA1 ASN 589 HD21 -0.51 -0.13 -0.05 -0.04 7.03 6.29 1xyzA1 ASN 589 HD22 -1.34 0.23 -0.04 -0.04 7.74 6.54 1xyzA1 GLY 590 H -0.09 0.28 -0.17 -0.55 8.43 7.91 1xyzA1 GLY 590 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.76 1xyzA1 GLY 590 HA3 -0.06 -0.02 0.44 -0.51 4.01 3.86 1xyzA1 MET 591 H -0.08 0.56 -0.04 -0.55 8.47 8.36 1xyzA1 MET 591 HA -0.04 0.28 0.88 -0.75 4.52 4.89 1xyzA1 MET 591 HB2 -0.06 -0.15 -0.05 -0.04 2.15 1.85 1xyzA1 MET 591 HB3 -0.02 -0.07 -0.26 -0.04 2.03 1.64 1xyzA1 MET 591 HG2 -0.03 0.12 -0.20 -0.04 2.63 2.47 1xyzA1 MET 591 HG3 -0.12 0.12 -0.32 -0.04 2.56 2.20 1xyzA1 MET 591 HE3 0.03 0.02 -0.10 -0.04 2.10 2.01 1xyzA1 GLN 592 H -0.03 0.56 0.34 -0.55 8.47 8.80 1xyzA1 GLN 592 HA -0.04 0.19 0.78 -0.75 4.36 4.54 1xyzA1 GLN 592 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 1xyzA1 GLN 592 HB3 -0.05 -0.09 0.10 -0.04 2.02 1.94 1xyzA1 GLN 592 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 1xyzA1 GLN 592 HG3 -0.02 0.08 -0.04 -0.04 2.39 2.37 1xyzA1 GLN 592 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1xyzA1 GLN 592 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 1xyzA1 MET 593 H -0.09 0.22 0.26 -0.55 8.47 8.32 1xyzA1 MET 593 HA -0.11 0.27 1.00 -0.75 4.52 4.92 1xyzA1 MET 593 HB2 -0.08 0.04 -0.21 -0.04 2.15 1.86 1xyzA1 MET 593 HB3 -0.14 0.05 0.10 -0.04 2.03 1.99 1xyzA1 MET 593 HG2 -0.26 0.03 -0.16 -0.04 2.63 2.20 1xyzA1 MET 593 HG3 -0.15 0.00 -0.03 -0.04 2.56 2.34 1xyzA1 MET 593 HE3 -0.20 -0.02 -0.06 -0.04 2.10 1.78 1xyzA1 ARG 594 H -0.18 0.50 0.33 -0.55 8.46 8.56 1xyzA1 ARG 594 HA -0.32 0.19 0.94 -0.75 4.34 4.40 1xyzA1 ARG 594 HB2 -0.17 -0.09 -0.05 -0.04 1.90 1.55 1xyzA1 ARG 594 HB3 -0.24 0.02 -0.08 -0.04 1.80 1.46 1xyzA1 ARG 594 HG2 -0.20 0.03 -0.13 -0.04 1.67 1.34 1xyzA1 ARG 594 HG3 -0.14 0.01 -0.19 -0.04 1.67 1.31 1xyzA1 ARG 594 HD2 -0.15 0.01 -0.23 -0.04 3.22 2.82 1xyzA1 ARG 594 HD3 -0.15 -0.02 -0.20 -0.04 3.22 2.80 1xyzA1 GLY 595 H -0.73 0.71 0.34 -0.55 8.43 8.21 1xyzA1 GLY 595 HA2 -0.70 0.09 0.79 -0.51 4.01 3.68 1xyzA1 GLY 595 HA3 -2.15 0.06 0.26 -0.51 4.01 1.67 1xyzA1 HIS 596 H -0.05 0.22 0.07 -0.55 8.41 8.10 1xyzA1 HIS 596 HA 0.01 0.08 0.82 -0.75 4.63 4.78 1xyzA1 HIS 596 HB2 -0.06 0.01 -0.36 -0.04 3.26 2.81 1xyzA1 HIS 596 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 1xyzA1 HIS 596 HD2 0.10 0.12 -0.16 -0.04 6.97 6.99 1xyzA1 HIS 596 HE1 -0.48 -0.08 -0.14 -0.04 7.75 7.01 1xyzA1 THR 597 H -0.01 0.41 0.03 -0.55 8.28 8.17 1xyzA1 THR 597 HA 0.07 0.20 0.31 -0.75 4.39 4.22 1xyzA1 THR 597 HB -0.81 -0.06 -0.04 -0.04 4.32 3.37 1xyzA1 THR 597 HG23 -0.56 -0.01 -0.24 -0.04 1.22 0.37 1xyzA1 LEU 598 H 0.10 0.46 0.14 -0.55 8.37 8.53 1xyzA1 LEU 598 HA 0.23 0.12 0.57 -0.75 4.35 4.52 1xyzA1 LEU 598 HB2 -0.04 0.19 0.29 -0.04 1.64 2.04 1xyzA1 LEU 598 HB3 0.05 -0.05 0.03 -0.04 1.64 1.64 1xyzA1 LEU 598 HG 0.13 -0.04 -0.06 -0.04 1.64 1.62 1xyzA1 LEU 598 HD13 -0.42 -0.01 -0.02 -0.04 0.93 0.44 1xyzA1 LEU 598 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.64 1xyzA1 ILE 599 H -0.02 0.61 0.25 -0.55 8.25 8.54 1xyzA1 ILE 599 HA -0.17 0.15 0.95 -0.75 4.18 4.35 1xyzA1 ILE 599 HB -0.12 0.01 0.25 -0.04 1.89 1.98 1xyzA1 ILE 599 HG12 -0.20 0.09 -0.01 -0.04 1.49 1.33 1xyzA1 ILE 599 HG13 -0.34 -0.05 -0.02 -0.04 1.21 0.76 1xyzA1 ILE 599 HG23 -0.62 -0.03 -0.12 -0.04 0.93 0.11 1xyzA1 ILE 599 HD13 -0.69 0.05 -0.14 -0.04 0.88 0.06 1xyzA1 TRP 600 H 0.30 0.36 0.22 -0.55 7.97 8.30 1xyzA1 TRP 600 HA 0.13 0.20 0.75 -0.75 4.62 4.95 1xyzA1 TRP 600 HB2 -0.01 0.03 -0.39 -0.04 3.23 2.82 1xyzA1 TRP 600 HB3 0.00 0.15 -0.05 -0.04 3.23 3.29 1xyzA1 TRP 600 HD1 0.11 0.29 0.13 -0.04 7.22 7.71 1xyzA1 TRP 600 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 1xyzA1 TRP 600 HE3 -0.04 0.08 -0.08 -0.04 7.59 7.52 1xyzA1 TRP 600 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 1xyzA1 TRP 600 HZ3 -0.00 0.00 -0.10 -0.04 7.13 6.99 1xyzA1 TRP 600 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.07 1xyzA1 HIS 601 H 0.07 0.25 0.16 -0.55 8.41 8.34 1xyzA1 HIS 601 HA 0.01 0.06 0.76 -0.75 4.63 4.70 1xyzA1 HIS 601 HB2 -0.08 -0.01 0.20 -0.04 3.26 3.34 1xyzA1 HIS 601 HB3 0.08 -0.01 0.10 -0.04 3.20 3.33 1xyzA1 HIS 601 HD2 -0.12 -0.02 -0.08 -0.04 6.97 6.71 1xyzA1 HIS 601 HE1 0.44 0.02 0.08 -0.04 7.75 8.25 1xyzA1 ASN 602 H -1.82 0.06 -0.12 -0.55 8.53 6.11 1xyzA1 ASN 602 HA -0.64 0.21 0.92 -0.75 4.76 4.49 1xyzA1 ASN 602 HB2 -3.37 -0.02 -0.01 -0.04 2.88 -0.55 1xyzA1 ASN 602 HB3 -1.25 0.02 -0.06 -0.04 2.79 1.46 1xyzA1 ASN 602 HD21 -0.14 0.04 -0.02 -0.04 7.03 6.86 1xyzA1 ASN 602 HD22 -0.44 -0.00 -0.03 -0.04 7.74 7.23 1xyzA1 GLN 603 H -0.39 0.16 0.13 -0.55 8.47 7.82 1xyzA1 GLN 603 HA -0.13 0.07 0.31 -0.75 4.36 3.86 1xyzA1 GLN 603 HB2 0.13 0.12 -0.08 -0.04 2.15 2.28 1xyzA1 GLN 603 HB3 0.11 -0.05 0.18 -0.04 2.02 2.22 1xyzA1 GLN 603 HG2 -0.02 0.04 0.04 -0.04 2.40 2.41 1xyzA1 GLN 603 HG3 -0.20 -0.06 -0.08 -0.04 2.39 2.02 1xyzA1 GLN 603 HE21 0.18 0.01 0.02 -0.04 6.97 7.14 1xyzA1 GLN 603 HE22 0.13 -0.02 0.01 -0.04 7.69 7.77 1xyzA1 ASN 604 H -0.21 0.10 -0.12 -0.55 8.53 7.75 1xyzA1 ASN 604 HA -0.19 0.15 0.69 -0.75 4.76 4.66 1xyzA1 ASN 604 HB2 -0.31 -0.03 -0.01 -0.04 2.88 2.49 1xyzA1 ASN 604 HB3 -0.50 0.03 -0.00 -0.04 2.79 2.28 1xyzA1 ASN 604 HD21 0.04 0.41 0.04 -0.04 7.03 7.48 1xyzA1 ASN 604 HD22 -0.27 -0.04 -0.10 -0.04 7.74 7.29 1xyzA1 PRO 605 HA -0.09 0.09 0.54 -0.51 4.44 4.47 1xyzA1 PRO 605 HB2 -0.15 -0.03 0.02 -0.04 2.28 2.09 1xyzA1 PRO 605 HB3 0.08 0.16 0.11 -0.04 2.02 2.34 1xyzA1 PRO 605 HG2 -1.25 -0.17 0.01 -0.04 2.03 0.57 1xyzA1 PRO 605 HG3 0.11 0.40 -0.02 -0.04 2.03 2.48 1xyzA1 PRO 605 HD2 -0.54 0.05 0.14 -0.04 3.68 3.29 1xyzA1 PRO 605 HD3 0.13 0.14 -0.10 -0.04 3.65 3.77 1xyzA1 SER 606 H -0.03 0.21 0.18 -0.55 8.46 8.27 1xyzA1 SER 606 HA -0.10 0.06 0.32 -0.75 4.49 4.02 1xyzA1 SER 606 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1xyzA1 SER 606 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 1xyzA1 TRP 607 H 0.17 0.14 -0.20 -0.55 7.97 7.53 1xyzA1 TRP 607 HA 0.03 0.10 0.27 -0.75 4.62 4.27 1xyzA1 TRP 607 HB2 0.09 0.02 0.04 -0.04 3.23 3.33 1xyzA1 TRP 607 HB3 0.04 0.02 0.08 -0.04 3.23 3.32 1xyzA1 TRP 607 HD1 0.03 0.17 -0.06 -0.04 7.22 7.33 1xyzA1 TRP 607 HE1 0.06 0.53 -0.31 -0.04 10.20 10.44 1xyzA1 TRP 607 HE3 0.37 0.01 -0.34 -0.04 7.59 7.59 1xyzA1 TRP 607 HZ2 0.19 0.14 -0.06 -0.04 7.44 7.67 1xyzA1 TRP 607 HZ3 0.17 -0.01 -0.07 -0.04 7.13 7.18 1xyzA1 TRP 607 HH2 0.22 0.02 -0.03 -0.04 7.19 7.35 1xyzA1 LEU 608 H -0.77 0.31 -0.46 -0.55 8.37 6.90 1xyzA1 LEU 608 HA 0.03 0.10 0.57 -0.75 4.35 4.30 1xyzA1 LEU 608 HB2 -1.64 -0.00 0.02 -0.04 1.64 -0.03 1xyzA1 LEU 608 HB3 -0.81 0.06 0.09 -0.04 1.64 0.94 1xyzA1 LEU 608 HG -0.80 -0.02 -0.20 -0.04 1.64 0.59 1xyzA1 LEU 608 HD13 -0.88 0.00 -0.03 -0.04 0.93 -0.01 1xyzA1 LEU 608 HD23 -1.19 -0.01 -0.03 -0.04 0.89 -0.38 1xyzA1 THR 609 H -0.31 0.38 -0.01 -0.55 8.28 7.79 1xyzA1 THR 609 HA -0.19 0.01 0.27 -0.75 4.39 3.73 1xyzA1 THR 609 HB -0.16 -0.01 0.08 -0.04 4.32 4.19 1xyzA1 THR 609 HG23 -0.30 -0.01 -0.03 -0.04 1.22 0.84 1xyzA1 ASN 610 H -0.03 0.43 -0.41 -0.55 8.53 7.97 1xyzA1 ASN 610 HA -0.05 0.16 0.85 -0.75 4.76 4.96 1xyzA1 ASN 610 HB2 -0.00 0.13 -0.01 -0.04 2.88 2.95 1xyzA1 ASN 610 HB3 -0.03 -0.05 0.14 -0.04 2.79 2.81 1xyzA1 ASN 610 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.89 1xyzA1 ASN 610 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 1xyzA1 GLY 611 H 0.12 0.38 -0.35 -0.55 8.43 8.03 1xyzA1 GLY 611 HA2 -0.28 0.06 0.62 -0.51 4.01 3.91 1xyzA1 GLY 611 HA3 -0.51 0.05 0.33 -0.51 4.01 3.37 1xyzA1 ASN 612 H -0.83 0.16 0.09 -0.55 8.53 7.40 1xyzA1 ASN 612 HA -0.33 0.18 0.84 -0.75 4.76 4.70 1xyzA1 ASN 612 HB2 -0.19 0.02 0.07 -0.04 2.88 2.74 1xyzA1 ASN 612 HB3 -0.24 0.04 0.05 -0.04 2.79 2.59 1xyzA1 ASN 612 HD21 -0.13 -0.02 0.02 -0.04 7.03 6.86 1xyzA1 ASN 612 HD22 -0.13 0.02 -0.04 -0.04 7.74 7.55 1xyzA1 TRP 613 H -0.13 0.26 0.04 -0.55 7.97 7.59 1xyzA1 TRP 613 HA -0.01 0.19 1.04 -0.75 4.62 5.09 1xyzA1 TRP 613 HB2 -0.09 0.02 -0.09 -0.04 3.23 3.03 1xyzA1 TRP 613 HB3 -0.03 -0.06 0.03 -0.04 3.23 3.13 1xyzA1 TRP 613 HD1 -0.18 0.04 -0.13 -0.04 7.22 6.91 1xyzA1 TRP 613 HE1 -0.17 0.59 0.13 -0.04 10.20 10.71 1xyzA1 TRP 613 HE3 0.04 -0.11 -0.12 -0.04 7.59 7.36 1xyzA1 TRP 613 HZ2 0.26 0.13 0.03 -0.04 7.44 7.82 1xyzA1 TRP 613 HZ3 0.12 0.01 -0.04 -0.04 7.13 7.17 1xyzA1 TRP 613 HH2 0.32 -0.01 -0.03 -0.04 7.19 7.43 1xyzA1 ASN 614 H 0.27 0.10 0.21 -0.55 8.53 8.56 1xyzA1 ASN 614 HA 0.09 0.29 0.67 -0.75 4.76 5.05 1xyzA1 ASN 614 HB2 0.06 -0.02 0.19 -0.04 2.88 3.06 1xyzA1 ASN 614 HB3 0.06 0.16 0.02 -0.04 2.79 2.98 1xyzA1 ASN 614 HD21 0.07 0.04 -0.01 -0.04 7.03 7.08 1xyzA1 ASN 614 HD22 0.04 0.11 -0.10 -0.04 7.74 7.75 1xyzA1 ARG 615 H 0.06 0.26 0.16 -0.55 8.46 8.38 1xyzA1 ARG 615 HA 0.05 0.08 0.29 -0.75 4.34 4.00 1xyzA1 ARG 615 HB2 0.04 0.28 0.27 -0.04 1.90 2.44 1xyzA1 ARG 615 HB3 0.04 -0.10 0.22 -0.04 1.80 1.91 1xyzA1 ARG 615 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.34 1xyzA1 ARG 615 HG3 0.00 -0.02 0.12 -0.04 1.67 1.73 1xyzA1 ARG 615 HD2 0.04 0.23 0.14 -0.04 3.22 3.58 1xyzA1 ARG 615 HD3 0.03 -0.06 0.06 -0.04 3.22 3.21 1xyzA1 ASP 616 H 0.06 0.11 -0.08 -0.55 8.40 7.94 1xyzA1 ASP 616 HA 0.03 0.12 0.43 -0.75 4.63 4.46 1xyzA1 ASP 616 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 1xyzA1 ASP 616 HB3 0.06 0.07 0.02 -0.04 2.70 2.80 1xyzA1 SER 617 H 0.14 0.05 -0.16 -0.55 8.46 7.94 1xyzA1 SER 617 HA 0.16 0.14 0.49 -0.75 4.49 4.52 1xyzA1 SER 617 HB2 0.43 0.07 0.10 -0.04 3.95 4.51 1xyzA1 SER 617 HB3 0.20 0.04 0.09 -0.04 3.93 4.22 1xyzA1 LEU 618 H 0.13 0.56 -0.12 -0.55 8.37 8.38 1xyzA1 LEU 618 HA -0.31 0.06 0.48 -0.75 4.35 3.83 1xyzA1 LEU 618 HB2 -0.06 0.00 0.01 -0.04 1.64 1.56 1xyzA1 LEU 618 HB3 -0.00 0.08 -0.00 -0.04 1.64 1.68 1xyzA1 LEU 618 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 1xyzA1 LEU 618 HD13 -1.31 -0.00 -0.02 -0.04 0.93 -0.44 1xyzA1 LEU 618 HD23 -0.42 -0.02 -0.16 -0.04 0.89 0.26 1xyzA1 LEU 619 H 0.06 0.54 -0.08 -0.55 8.37 8.34 1xyzA1 LEU 619 HA 0.16 0.00 0.46 -0.75 4.35 4.22 1xyzA1 LEU 619 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 1xyzA1 LEU 619 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.65 1xyzA1 LEU 619 HG -0.06 0.05 0.07 -0.04 1.64 1.66 1xyzA1 LEU 619 HD13 -0.38 -0.01 -0.05 -0.04 0.93 0.45 1xyzA1 LEU 619 HD23 -0.18 -0.02 0.02 -0.04 0.89 0.67 1xyzA1 ALA 620 H 0.08 0.35 -0.32 -0.55 8.40 7.96 1xyzA1 ALA 620 HA 0.02 0.05 0.44 -0.75 4.34 4.10 1xyzA1 ALA 620 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 1xyzA1 VAL 621 H 0.06 0.39 -0.14 -0.55 8.24 8.00 1xyzA1 VAL 621 HA 0.17 0.03 0.49 -0.75 4.13 4.07 1xyzA1 VAL 621 HB -0.12 0.09 0.17 -0.04 2.12 2.22 1xyzA1 VAL 621 HG13 0.31 -0.02 -0.10 -0.04 0.97 1.12 1xyzA1 VAL 621 HG23 -0.19 0.05 0.05 -0.04 0.95 0.82 1xyzA1 MET 622 H 0.21 0.55 -0.15 -0.55 8.47 8.54 1xyzA1 MET 622 HA 0.21 -0.00 0.38 -0.75 4.52 4.36 1xyzA1 MET 622 HB2 0.23 -0.02 0.10 -0.04 2.15 2.42 1xyzA1 MET 622 HB3 0.25 0.14 0.18 -0.04 2.03 2.56 1xyzA1 MET 622 HG2 0.20 0.02 -0.28 -0.04 2.63 2.53 1xyzA1 MET 622 HG3 -0.22 -0.05 -0.00 -0.04 2.56 2.25 1xyzA1 MET 622 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.98 1xyzA1 LYS 623 H 0.01 0.60 -0.12 -0.55 8.42 8.36 1xyzA1 LYS 623 HA -0.35 0.01 0.40 -0.75 4.32 3.62 1xyzA1 LYS 623 HB2 -0.94 0.04 0.12 -0.04 1.87 1.05 1xyzA1 LYS 623 HB3 -0.26 0.07 0.12 -0.04 1.79 1.68 1xyzA1 LYS 623 HG2 -0.33 -0.01 -0.12 -0.04 1.46 0.96 1xyzA1 LYS 623 HG3 -1.05 -0.02 0.05 -0.04 1.46 0.39 1xyzA1 LYS 623 HD2 -0.48 -0.02 -0.02 -0.04 1.69 1.14 1xyzA1 LYS 623 HD3 -0.22 -0.01 -0.02 -0.04 1.68 1.38 1xyzA1 LYS 623 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1xyzA1 LYS 623 HE3 -0.13 0.00 -0.05 -0.04 2.99 2.78 1xyzA1 ASN 624 H 0.04 0.50 -0.20 -0.55 8.53 8.32 1xyzA1 ASN 624 HA -0.02 0.04 0.43 -0.75 4.76 4.46 1xyzA1 ASN 624 HB2 0.07 0.05 0.13 -0.04 2.88 3.09 1xyzA1 ASN 624 HB3 0.18 0.04 0.14 -0.04 2.79 3.11 1xyzA1 ASN 624 HD21 0.31 -0.01 -0.04 -0.04 7.03 7.25 1xyzA1 ASN 624 HD22 0.26 -0.03 -0.04 -0.04 7.74 7.89 1xyzA1 HIS 625 H 0.25 0.55 -0.15 -0.55 8.41 8.52 1xyzA1 HIS 625 HA 0.25 0.01 0.40 -0.75 4.63 4.54 1xyzA1 HIS 625 HB2 0.15 0.02 0.12 -0.04 3.26 3.50 1xyzA1 HIS 625 HB3 0.12 0.05 0.16 -0.04 3.20 3.49 1xyzA1 HIS 625 HD2 -0.03 -0.01 -0.15 -0.04 6.97 6.74 1xyzA1 HIS 625 HE1 -0.39 -0.02 -0.06 -0.04 7.75 7.25 1xyzA1 ILE 626 H 0.09 0.60 -0.02 -0.55 8.25 8.37 1xyzA1 ILE 626 HA -0.14 -0.01 0.37 -0.75 4.18 3.64 1xyzA1 ILE 626 HB 0.01 0.08 0.10 -0.04 1.89 2.03 1xyzA1 ILE 626 HG12 -0.04 -0.07 0.02 -0.04 1.49 1.36 1xyzA1 ILE 626 HG13 0.07 0.08 0.08 -0.04 1.21 1.41 1xyzA1 ILE 626 HG23 -0.12 0.01 -0.25 -0.04 0.93 0.53 1xyzA1 ILE 626 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1xyzA1 THR 627 H -0.09 0.56 -0.16 -0.55 8.28 8.04 1xyzA1 THR 627 HA -0.12 0.05 0.37 -0.75 4.39 3.93 1xyzA1 THR 627 HB -0.10 0.02 0.12 -0.04 4.32 4.32 1xyzA1 THR 627 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 1xyzA1 THR 628 H -0.17 0.54 -0.13 -0.55 8.28 7.97 1xyzA1 THR 628 HA -0.20 0.02 0.40 -0.75 4.39 3.85 1xyzA1 THR 628 HB -0.74 0.07 0.14 -0.04 4.32 3.75 1xyzA1 THR 628 HG23 -0.98 -0.03 -0.08 -0.04 1.22 0.10 1xyzA1 VAL 629 H -0.23 0.54 -0.14 -0.55 8.24 7.86 1xyzA1 VAL 629 HA 0.21 0.00 0.36 -0.75 4.13 3.95 1xyzA1 VAL 629 HB -0.22 0.10 0.11 -0.04 2.12 2.06 1xyzA1 VAL 629 HG13 0.31 -0.02 -0.17 -0.04 0.97 1.05 1xyzA1 VAL 629 HG23 -0.18 0.00 -0.01 -0.04 0.95 0.72 1xyzA1 MET 630 H -0.23 0.59 -0.06 -0.55 8.47 8.23 1xyzA1 MET 630 HA -0.04 -0.02 0.29 -0.75 4.52 3.99 1xyzA1 MET 630 HB2 -0.26 0.15 0.06 -0.04 2.15 2.06 1xyzA1 MET 630 HB3 -0.25 -0.01 -0.12 -0.04 2.03 1.61 1xyzA1 MET 630 HG2 -1.66 -0.08 -0.06 -0.04 2.63 0.78 1xyzA1 MET 630 HG3 -0.80 0.01 0.03 -0.04 2.56 1.77 1xyzA1 MET 630 HE3 -0.36 0.04 -0.05 -0.04 2.10 1.68 1xyzA1 THR 631 H -0.10 0.54 -0.20 -0.55 8.28 7.98 1xyzA1 THR 631 HA -0.04 0.11 0.57 -0.75 4.39 4.26 1xyzA1 THR 631 HB -0.06 -0.07 0.11 -0.04 4.32 4.26 1xyzA1 THR 631 HG23 -0.07 0.10 0.13 -0.04 1.22 1.34 1xyzA1 HIS 632 H -0.09 0.39 -0.25 -0.55 8.41 7.91 1xyzA1 HIS 632 HA -0.36 0.01 0.41 -0.75 4.63 3.93 1xyzA1 HIS 632 HB2 -0.73 0.07 0.14 -0.04 3.26 2.70 1xyzA1 HIS 632 HB3 -0.89 0.10 0.08 -0.04 3.20 2.45 1xyzA1 HIS 632 HD2 -1.70 -0.03 -0.12 -0.04 6.97 5.08 1xyzA1 HIS 632 HE1 -0.24 -0.03 0.01 -0.04 7.75 7.44 1xyzA1 TYR 633 H 0.04 0.30 -0.40 -0.55 8.29 7.68 1xyzA1 TYR 633 HA -0.09 0.18 0.75 -0.75 4.56 4.65 1xyzA1 TYR 633 HB2 0.36 0.06 0.01 -0.04 3.06 3.45 1xyzA1 TYR 633 HB3 0.16 -0.12 0.07 -0.04 2.98 3.04 1xyzA1 TYR 633 HD2 0.16 0.13 -0.08 -0.04 7.15 7.32 1xyzA1 TYR 633 HE2 0.21 -0.02 -0.14 -0.04 6.85 6.86 1xyzA1 LYS 634 H -0.03 0.37 -0.40 -0.55 8.42 7.81 1xyzA1 LYS 634 HA 0.11 -0.04 0.30 -0.75 4.32 3.93 1xyzA1 LYS 634 HB2 -0.01 0.08 0.28 -0.04 1.87 2.18 1xyzA1 LYS 634 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.86 1xyzA1 LYS 634 HG2 0.02 -0.06 -0.07 -0.04 1.46 1.30 1xyzA1 LYS 634 HG3 0.02 0.01 0.15 -0.04 1.46 1.60 1xyzA1 LYS 634 HD2 -0.02 0.05 0.13 -0.04 1.69 1.81 1xyzA1 LYS 634 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.60 1xyzA1 LYS 634 HE2 0.00 0.13 0.10 -0.04 2.99 3.17 1xyzA1 LYS 634 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1xyzA1 GLY 635 H 0.11 0.10 0.17 -0.55 8.43 8.26 1xyzA1 GLY 635 HA2 0.06 -0.01 0.29 -0.51 4.01 3.84 1xyzA1 GLY 635 HA3 0.04 0.08 0.40 -0.51 4.01 4.01 1xyzA1 LYS 636 H 0.12 0.59 -0.30 -0.55 8.42 8.27 1xyzA1 LYS 636 HA 0.03 0.21 0.90 -0.75 4.32 4.71 1xyzA1 LYS 636 HB2 0.15 0.04 -0.07 -0.04 1.87 1.94 1xyzA1 LYS 636 HB3 0.06 -0.08 0.03 -0.04 1.79 1.75 1xyzA1 LYS 636 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 1xyzA1 LYS 636 HG3 0.02 0.22 -0.34 -0.04 1.46 1.33 1xyzA1 LYS 636 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.58 1xyzA1 LYS 636 HD3 0.03 -0.09 -0.05 -0.04 1.68 1.52 1xyzA1 LYS 636 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1xyzA1 LYS 636 HE3 -0.08 0.07 -0.06 -0.04 2.99 2.88 1xyzA1 ILE 637 H 0.13 0.17 0.00 -0.55 8.25 8.00 1xyzA1 ILE 637 HA -0.12 0.13 0.84 -0.75 4.18 4.28 1xyzA1 ILE 637 HB 0.00 0.01 0.01 -0.04 1.89 1.87 1xyzA1 ILE 637 HG12 -0.26 0.02 -0.15 -0.04 1.49 1.07 1xyzA1 ILE 637 HG13 -0.04 0.02 -0.38 -0.04 1.21 0.76 1xyzA1 ILE 637 HG23 -1.01 -0.02 -0.28 -0.04 0.93 -0.42 1xyzA1 ILE 637 HD13 -0.58 -0.02 -0.16 -0.04 0.88 0.07 1xyzA1 VAL 638 H -0.09 0.26 0.18 -0.55 8.24 8.04 1xyzA1 VAL 638 HA 0.04 0.16 0.51 -0.75 4.13 4.08 1xyzA1 VAL 638 HB 0.01 0.02 0.02 -0.04 2.12 2.13 1xyzA1 VAL 638 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 1xyzA1 VAL 638 HG23 -0.06 0.01 0.02 -0.04 0.95 0.87 1xyzA1 GLU 639 H -0.18 0.24 0.10 -0.55 8.60 8.22 1xyzA1 GLU 639 HA 0.16 0.33 0.95 -0.75 4.29 4.97 1xyzA1 GLU 639 HB2 -0.27 -0.10 0.01 -0.04 2.09 1.68 1xyzA1 GLU 639 HB3 -0.52 -0.02 -0.12 -0.04 1.99 1.30 1xyzA1 GLU 639 HG2 0.12 0.14 -0.16 -0.04 2.34 2.39 1xyzA1 GLU 639 HG3 -0.06 -0.05 -0.34 -0.04 2.34 1.85 1xyzA1 TRP 640 H 0.38 0.73 0.27 -0.55 7.97 8.80 1xyzA1 TRP 640 HA 0.01 0.11 1.01 -0.75 4.62 4.99 1xyzA1 TRP 640 HB2 0.08 0.10 0.01 -0.04 3.23 3.38 1xyzA1 TRP 640 HB3 0.03 -0.06 -0.21 -0.04 3.23 2.94 1xyzA1 TRP 640 HD1 0.04 0.07 -0.21 -0.04 7.22 7.09 1xyzA1 TRP 640 HE1 0.04 0.07 -0.10 -0.04 10.20 10.17 1xyzA1 TRP 640 HE3 0.00 0.03 -0.22 -0.04 7.59 7.36 1xyzA1 TRP 640 HZ2 0.06 0.07 -0.14 -0.04 7.44 7.39 1xyzA1 TRP 640 HZ3 0.02 -0.01 -0.28 -0.04 7.13 6.82 1xyzA1 TRP 640 HH2 0.00 0.01 -0.17 -0.04 7.19 7.00 1xyzA1 ASP 641 H 0.16 0.77 0.21 -0.55 8.40 9.00 1xyzA1 ASP 641 HA 0.18 0.10 0.60 -0.75 4.63 4.76 1xyzA1 ASP 641 HB2 0.10 0.00 0.26 -0.04 2.71 3.03 1xyzA1 ASP 641 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1xyzA1 VAL 642 H 0.15 0.51 0.23 -0.55 8.24 8.58 1xyzA1 VAL 642 HA -0.04 0.02 0.52 -0.75 4.13 3.88 1xyzA1 VAL 642 HB -0.69 0.08 0.12 -0.04 2.12 1.58 1xyzA1 VAL 642 HG13 -0.66 -0.01 -0.21 -0.04 0.97 0.05 1xyzA1 VAL 642 HG23 -0.12 0.04 0.00 -0.04 0.95 0.83 1xyzA1 ALA 643 H 0.05 0.37 0.20 -0.55 8.40 8.48 1xyzA1 ALA 643 HA 0.01 0.29 0.96 -0.75 4.34 4.85 1xyzA1 ALA 643 HB3 0.25 -0.01 -0.00 -0.04 1.41 1.61 1xyzA1 ASN 644 H 0.09 0.57 0.27 -0.55 8.53 8.91 1xyzA1 ASN 644 HA -0.25 0.25 1.01 -0.75 4.76 5.02 1xyzA1 ASN 644 HB2 -0.32 0.01 -0.28 -0.04 2.88 2.25 1xyzA1 ASN 644 HB3 -0.52 -0.03 0.03 -0.04 2.79 2.22 1xyzA1 ASN 644 HD21 -0.88 -0.00 -0.12 -0.04 7.03 5.99 1xyzA1 ASN 644 HD22 -2.34 -0.03 -0.12 -0.04 7.74 5.21 1xyzA1 GLU 645 H -0.14 0.71 0.40 -0.55 8.60 9.02 1xyzA1 GLU 645 HA 0.10 -0.04 0.45 -0.75 4.29 4.05 1xyzA1 GLU 645 HB2 0.74 0.07 -0.07 -0.04 2.09 2.79 1xyzA1 GLU 645 HB3 0.50 0.02 0.18 -0.04 1.99 2.65 1xyzA1 GLU 645 HG2 0.30 -0.10 0.08 -0.04 2.34 2.57 1xyzA1 GLU 645 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.19 1xyzA1 CYS 646 H 0.36 0.10 -0.12 -0.55 8.50 8.29 1xyzA1 CYS 646 HA 0.30 0.19 0.62 -0.75 4.58 4.94 1xyzA1 CYS 646 HB2 0.42 0.02 -0.08 -0.04 2.97 3.29 1xyzA1 CYS 646 HB3 0.33 -0.02 0.04 -0.04 2.97 3.27 1xyzA1 MET 647 H 0.24 0.03 -0.13 -0.55 8.47 8.05 1xyzA1 MET 647 HA 0.08 0.10 0.71 -0.75 4.52 4.65 1xyzA1 MET 647 HB2 0.09 -0.01 -0.05 -0.04 2.15 2.13 1xyzA1 MET 647 HB3 0.08 -0.02 -0.01 -0.04 2.03 2.03 1xyzA1 MET 647 HG2 0.03 0.04 -0.08 -0.04 2.63 2.58 1xyzA1 MET 647 HG3 0.03 0.19 -0.13 -0.04 2.56 2.61 1xyzA1 MET 647 HE3 -0.04 0.00 -0.27 -0.04 2.10 1.75 1xyzA1 ASP 648 H 0.04 0.64 0.25 -0.55 8.40 8.77 1xyzA1 ASP 648 HA 0.02 0.08 0.47 -0.75 4.63 4.45 1xyzA1 ASP 648 HB2 0.03 0.21 -0.07 -0.04 2.71 2.84 1xyzA1 ASP 648 HB3 0.02 -0.21 0.08 -0.04 2.70 2.55 1xyzA1 ASP 649 H 0.04 0.17 0.17 -0.55 8.40 8.23 1xyzA1 ASP 649 HA 0.01 0.15 0.40 -0.75 4.63 4.44 1xyzA1 ASP 649 HB2 0.08 -0.02 0.15 -0.04 2.71 2.88 1xyzA1 ASP 649 HB3 0.09 0.04 0.05 -0.04 2.70 2.83 1xyzA1 SER 650 H 0.03 0.01 -0.33 -0.55 8.46 7.63 1xyzA1 SER 650 HA 0.03 0.15 0.47 -0.75 4.49 4.39 1xyzA1 SER 650 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 1xyzA1 SER 650 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 1xyzA1 GLY 651 H 0.02 0.34 -0.32 -0.55 8.43 7.92 1xyzA1 GLY 651 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1xyzA1 GLY 651 HA3 0.02 0.12 0.35 -0.51 4.01 4.00 1xyzA1 ASN 652 H 0.02 -0.09 -0.27 -0.55 8.53 7.64 1xyzA1 ASN 652 HA 0.01 0.22 0.46 -0.75 4.76 4.70 1xyzA1 ASN 652 HB2 0.02 -0.08 -0.02 -0.04 2.88 2.76 1xyzA1 ASN 652 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 1xyzA1 ASN 652 HD21 0.02 0.04 -0.04 -0.04 7.03 7.00 1xyzA1 ASN 652 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1xyzA1 GLY 653 H 0.02 0.09 -0.13 -0.55 8.43 7.86 1xyzA1 GLY 653 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 1xyzA1 GLY 653 HA3 0.02 0.17 0.53 -0.51 4.01 4.22 1xyzA1 LEU 654 H 0.05 0.17 0.12 -0.55 8.37 8.16 1xyzA1 LEU 654 HA 0.08 0.07 0.58 -0.75 4.35 4.33 1xyzA1 LEU 654 HB2 0.13 -0.01 0.07 -0.04 1.64 1.78 1xyzA1 LEU 654 HB3 0.21 0.09 0.07 -0.04 1.64 1.97 1xyzA1 LEU 654 HG 0.04 -0.04 0.06 -0.04 1.64 1.65 1xyzA1 LEU 654 HD13 0.09 -0.00 0.03 -0.04 0.93 1.01 1xyzA1 LEU 654 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 1xyzA1 ARG 655 H 0.10 0.69 0.25 -0.55 8.46 8.95 1xyzA1 ARG 655 HA 0.01 -0.03 0.45 -0.75 4.34 4.03 1xyzA1 ARG 655 HB2 0.00 -0.05 -0.27 -0.04 1.90 1.54 1xyzA1 ARG 655 HB3 0.03 0.03 0.02 -0.04 1.80 1.83 1xyzA1 ARG 655 HG2 -0.13 0.31 -0.11 -0.04 1.67 1.70 1xyzA1 ARG 655 HG3 -0.11 -0.10 0.03 -0.04 1.67 1.45 1xyzA1 ARG 655 HD2 -0.46 -0.04 0.01 -0.04 3.22 2.69 1xyzA1 ARG 655 HD3 -0.97 -0.04 0.02 -0.04 3.22 2.18 1xyzA1 SER 656 H -0.01 0.07 0.15 -0.55 8.46 8.12 1xyzA1 SER 656 HA 0.01 0.07 0.56 -0.75 4.49 4.37 1xyzA1 SER 656 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1xyzA1 SER 656 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 1xyzA1 SER 657 H -0.04 0.24 0.24 -0.55 8.46 8.35 1xyzA1 SER 657 HA -0.05 0.18 0.32 -0.75 4.49 4.19 1xyzA1 SER 657 HB2 0.08 -0.01 0.17 -0.04 3.95 4.15 1xyzA1 SER 657 HB3 0.08 0.23 -0.10 -0.04 3.93 4.11 1xyzA1 ILE 658 H -0.26 0.25 0.14 -0.55 8.25 7.83 1xyzA1 ILE 658 HA -0.24 0.12 0.39 -0.75 4.18 3.69 1xyzA1 ILE 658 HB -0.38 0.07 0.13 -0.04 1.89 1.67 1xyzA1 ILE 658 HG12 -0.61 -0.05 -0.14 -0.04 1.49 0.64 1xyzA1 ILE 658 HG13 -0.24 0.03 0.05 -0.04 1.21 1.01 1xyzA1 ILE 658 HG23 -1.17 0.01 0.03 -0.04 0.93 -0.24 1xyzA1 ILE 658 HD13 -0.36 0.02 -0.11 -0.04 0.88 0.39 1xyzA1 TRP 659 H -0.53 0.10 -0.18 -0.55 7.97 6.81 1xyzA1 TRP 659 HA -0.27 0.09 0.22 -0.75 4.62 3.91 1xyzA1 TRP 659 HB2 -0.74 -0.02 -0.03 -0.04 3.23 2.40 1xyzA1 TRP 659 HB3 -0.45 0.04 -0.05 -0.04 3.23 2.73 1xyzA1 TRP 659 HD1 -0.06 -0.03 -0.13 -0.04 7.22 6.96 1xyzA1 TRP 659 HE1 -0.18 0.26 0.10 -0.04 10.20 10.34 1xyzA1 TRP 659 HE3 -0.13 -0.02 -0.05 -0.04 7.59 7.34 1xyzA1 TRP 659 HZ2 -0.79 0.05 0.03 -0.04 7.44 6.69 1xyzA1 TRP 659 HZ3 -0.15 0.07 -0.02 -0.04 7.13 6.99 1xyzA1 TRP 659 HH2 -0.22 0.04 -0.07 -0.04 7.19 6.90 1xyzA1 ARG 660 H -0.26 0.03 -0.22 -0.55 8.46 7.46 1xyzA1 ARG 660 HA -0.28 0.11 0.40 -0.75 4.34 3.82 1xyzA1 ARG 660 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1xyzA1 ARG 660 HB3 -0.04 -0.16 0.13 -0.04 1.80 1.69 1xyzA1 ARG 660 HG2 0.09 0.18 -0.24 -0.04 1.67 1.66 1xyzA1 ARG 660 HG3 0.04 -0.01 -0.40 -0.04 1.67 1.26 1xyzA1 ARG 660 HD2 0.20 0.02 -0.13 -0.04 3.22 3.28 1xyzA1 ARG 660 HD3 0.33 -0.02 -0.08 -0.04 3.22 3.41 1xyzA1 ASN 661 H -0.10 0.58 -0.08 -0.55 8.53 8.38 1xyzA1 ASN 661 HA -0.01 0.06 0.42 -0.75 4.76 4.47 1xyzA1 ASN 661 HB2 -0.07 0.06 0.09 -0.04 2.88 2.91 1xyzA1 ASN 661 HB3 -0.03 0.01 0.00 -0.04 2.79 2.73 1xyzA1 ASN 661 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.83 1xyzA1 ASN 661 HD22 -0.05 0.05 -0.08 -0.04 7.74 7.62 1xyzA1 VAL 662 H -0.09 0.44 -0.11 -0.55 8.24 7.93 1xyzA1 VAL 662 HA 0.00 0.12 0.51 -0.75 4.13 4.01 1xyzA1 VAL 662 HB -0.09 0.08 0.04 -0.04 2.12 2.12 1xyzA1 VAL 662 HG13 0.07 -0.03 -0.44 -0.04 0.97 0.53 1xyzA1 VAL 662 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1xyzA1 ILE 663 H -0.01 0.43 0.00 -0.55 8.25 8.12 1xyzA1 ILE 663 HA 0.04 -0.01 0.63 -0.75 4.18 4.09 1xyzA1 ILE 663 HB 0.11 0.19 0.17 -0.04 1.89 2.32 1xyzA1 ILE 663 HG12 0.06 0.04 0.03 -0.04 1.49 1.58 1xyzA1 ILE 663 HG13 0.06 -0.06 -0.02 -0.04 1.21 1.14 1xyzA1 ILE 663 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.83 1xyzA1 ILE 663 HD13 0.26 -0.02 -0.09 -0.04 0.88 1.00 1xyzA1 GLY 664 H 0.06 0.33 0.01 -0.55 8.43 8.28 1xyzA1 GLY 664 HA2 0.07 0.13 0.29 -0.51 4.01 4.00 1xyzA1 GLY 664 HA3 0.09 0.17 0.93 -0.51 4.01 4.69 1xyzA1 GLN 665 H 0.10 0.20 0.15 -0.55 8.47 8.37 1xyzA1 GLN 665 HA 0.17 0.09 0.22 -0.75 4.36 4.09 1xyzA1 GLN 665 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 1xyzA1 GLN 665 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 1xyzA1 GLN 665 HG2 0.06 -0.01 0.09 -0.04 2.40 2.51 1xyzA1 GLN 665 HG3 0.06 0.03 -0.13 -0.04 2.39 2.31 1xyzA1 GLN 665 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1xyzA1 GLN 665 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1xyzA1 ASP 666 H 0.16 0.13 -0.35 -0.55 8.40 7.79 1xyzA1 ASP 666 HA 0.05 0.20 0.71 -0.75 4.63 4.84 1xyzA1 ASP 666 HB2 0.08 0.01 0.13 -0.04 2.71 2.89 1xyzA1 ASP 666 HB3 0.08 0.05 -0.00 -0.04 2.70 2.79 1xyzA1 TYR 667 H 0.38 0.45 -0.31 -0.55 8.29 8.26 1xyzA1 TYR 667 HA 0.21 0.07 0.31 -0.75 4.56 4.40 1xyzA1 TYR 667 HB2 0.16 -0.03 -0.00 -0.04 3.06 3.15 1xyzA1 TYR 667 HB3 0.14 0.19 0.02 -0.04 2.98 3.28 1xyzA1 TYR 667 HD2 0.08 0.14 -0.14 -0.04 7.15 7.19 1xyzA1 TYR 667 HE2 0.07 0.03 -0.11 -0.04 6.85 6.81 1xyzA1 LEU 668 H -0.44 0.18 -0.27 -0.55 8.37 7.29 1xyzA1 LEU 668 HA -0.18 0.05 0.46 -0.75 4.35 3.93 1xyzA1 LEU 668 HB2 -0.22 0.07 0.00 -0.04 1.64 1.44 1xyzA1 LEU 668 HB3 0.04 0.06 -0.04 -0.04 1.64 1.66 1xyzA1 LEU 668 HG -1.09 -0.04 -0.06 -0.04 1.64 0.41 1xyzA1 LEU 668 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1xyzA1 LEU 668 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1xyzA1 ASP 669 H -0.05 0.24 -0.28 -0.55 8.40 7.76 1xyzA1 ASP 669 HA -0.07 0.09 0.30 -0.75 4.63 4.20 1xyzA1 ASP 669 HB2 -0.20 0.12 0.10 -0.04 2.71 2.68 1xyzA1 ASP 669 HB3 -0.24 0.06 -0.01 -0.04 2.70 2.47 1xyzA1 TYR 670 H 0.04 0.25 -0.27 -0.55 8.29 7.76 1xyzA1 TYR 670 HA -0.38 0.09 0.46 -0.75 4.56 3.97 1xyzA1 TYR 670 HB2 -0.11 0.12 0.13 -0.04 3.06 3.16 1xyzA1 TYR 670 HB3 -0.57 -0.02 -0.01 -0.04 2.98 2.33 1xyzA1 TYR 670 HD2 -0.13 0.06 -0.03 -0.04 7.15 7.01 1xyzA1 TYR 670 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1xyzA1 ALA 671 H -0.01 0.33 -0.12 -0.55 8.40 8.05 1xyzA1 ALA 671 HA -0.04 0.01 0.29 -0.75 4.34 3.83 1xyzA1 ALA 671 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 1xyzA1 PHE 672 H 0.10 0.50 -0.20 -0.55 8.34 8.19 1xyzA1 PHE 672 HA -0.03 -0.02 0.45 -0.75 4.62 4.27 1xyzA1 PHE 672 HB2 -0.09 0.04 0.05 -0.04 3.15 3.10 1xyzA1 PHE 672 HB3 -0.06 0.33 -0.01 -0.04 3.06 3.28 1xyzA1 PHE 672 HD2 -0.04 0.24 0.05 -0.04 7.28 7.48 1xyzA1 PHE 672 HE2 0.06 -0.09 -0.20 -0.04 7.38 7.11 1xyzA1 PHE 672 HZ 0.18 -0.07 -0.22 -0.04 7.32 7.17 1xyzA1 ARG 673 H -0.07 0.43 -0.14 -0.55 8.46 8.13 1xyzA1 ARG 673 HA 0.00 0.08 0.52 -0.75 4.34 4.19 1xyzA1 ARG 673 HB2 -0.25 0.02 0.23 -0.04 1.90 1.86 1xyzA1 ARG 673 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.70 1xyzA1 ARG 673 HG2 -0.07 0.03 0.10 -0.04 1.67 1.70 1xyzA1 ARG 673 HG3 -0.14 0.17 0.12 -0.04 1.67 1.78 1xyzA1 ARG 673 HD2 -0.18 -0.07 -0.00 -0.04 3.22 2.93 1xyzA1 ARG 673 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 1xyzA1 TYR 674 H -0.14 0.64 -0.06 -0.55 8.29 8.18 1xyzA1 TYR 674 HA 0.00 0.01 0.29 -0.75 4.56 4.11 1xyzA1 TYR 674 HB2 -0.03 0.10 0.09 -0.04 3.06 3.18 1xyzA1 TYR 674 HB3 -0.02 -0.05 0.01 -0.04 2.98 2.88 1xyzA1 TYR 674 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 1xyzA1 TYR 674 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.88 1xyzA1 ALA 675 H 0.00 0.45 -0.25 -0.55 8.40 8.05 1xyzA1 ALA 675 HA -0.11 -0.02 0.37 -0.75 4.34 3.82 1xyzA1 ALA 675 HB3 -0.15 0.02 0.07 -0.04 1.41 1.30 1xyzA1 ARG 676 H 0.02 0.55 -0.11 -0.55 8.46 8.37 1xyzA1 ARG 676 HA 0.03 0.09 0.30 -0.75 4.34 4.00 1xyzA1 ARG 676 HB2 0.05 0.02 0.13 -0.04 1.90 2.07 1xyzA1 ARG 676 HB3 0.03 0.07 0.18 -0.04 1.80 2.05 1xyzA1 ARG 676 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 1xyzA1 ARG 676 HG3 0.02 -0.02 -0.20 -0.04 1.67 1.44 1xyzA1 ARG 676 HD2 0.03 -0.00 0.07 -0.04 3.22 3.27 1xyzA1 ARG 676 HD3 0.04 0.04 0.06 -0.04 3.22 3.32 1xyzA1 GLU 677 H 0.04 0.42 -0.27 -0.55 8.60 8.25 1xyzA1 GLU 677 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1xyzA1 GLU 677 HB2 0.07 0.09 0.12 -0.04 2.09 2.33 1xyzA1 GLU 677 HB3 0.03 -0.06 -0.03 -0.04 1.99 1.88 1xyzA1 GLU 677 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1xyzA1 GLU 677 HG3 0.05 0.06 0.02 -0.04 2.34 2.42 1xyzA1 ALA 678 H -0.01 0.38 -0.23 -0.55 8.40 7.99 1xyzA1 ALA 678 HA -0.04 -0.02 0.39 -0.75 4.34 3.93 1xyzA1 ALA 678 HB3 -0.10 -0.02 0.03 -0.04 1.41 1.28 1xyzA1 ASP 679 H -0.03 0.50 -0.25 -0.55 8.40 8.07 1xyzA1 ASP 679 HA 0.01 0.15 0.64 -0.75 4.63 4.67 1xyzA1 ASP 679 HB2 0.01 0.12 -0.18 -0.04 2.71 2.62 1xyzA1 ASP 679 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1xyzA1 PRO 680 HA 0.03 0.15 0.47 -0.51 4.44 4.59 1xyzA1 PRO 680 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1xyzA1 PRO 680 HB3 0.02 0.08 0.13 -0.04 2.02 2.20 1xyzA1 PRO 680 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 1xyzA1 PRO 680 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1xyzA1 PRO 680 HD2 0.01 0.04 0.10 -0.04 3.68 3.79 1xyzA1 PRO 680 HD3 0.01 0.33 -0.07 -0.04 3.65 3.88 1xyzA1 ASP 681 H 0.05 -0.02 -0.48 -0.55 8.40 7.41 1xyzA1 ASP 681 HA 0.05 0.20 0.81 -0.75 4.63 4.94 1xyzA1 ASP 681 HB2 0.05 -0.07 0.01 -0.04 2.71 2.66 1xyzA1 ASP 681 HB3 0.05 0.02 0.06 -0.04 2.70 2.78 1xyzA1 ALA 682 H 0.10 0.30 -0.11 -0.55 8.40 8.16 1xyzA1 ALA 682 HA 0.18 0.14 0.52 -0.75 4.34 4.43 1xyzA1 ALA 682 HB3 0.33 -0.01 -0.02 -0.04 1.41 1.67 1xyzA1 LEU 683 H 0.20 0.52 0.25 -0.55 8.37 8.79 1xyzA1 LEU 683 HA 0.12 0.13 0.73 -0.75 4.35 4.58 1xyzA1 LEU 683 HB2 0.34 0.01 0.26 -0.04 1.64 2.20 1xyzA1 LEU 683 HB3 0.23 -0.08 -0.04 -0.04 1.64 1.71 1xyzA1 LEU 683 HG 0.11 0.12 0.05 -0.04 1.64 1.88 1xyzA1 LEU 683 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 1xyzA1 LEU 683 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 1xyzA1 LEU 684 H 0.11 0.20 0.15 -0.55 8.37 8.28 1xyzA1 LEU 684 HA 0.35 0.12 0.75 -0.75 4.35 4.81 1xyzA1 LEU 684 HB2 0.25 -0.08 0.13 -0.04 1.64 1.90 1xyzA1 LEU 684 HB3 0.31 -0.04 0.03 -0.04 1.64 1.91 1xyzA1 LEU 684 HG 0.14 0.17 -0.10 -0.04 1.64 1.80 1xyzA1 LEU 684 HD13 0.13 0.02 -0.06 -0.04 0.93 0.98 1xyzA1 LEU 684 HD23 0.12 0.00 -0.32 -0.04 0.89 0.65 1xyzA1 PHE 685 H 0.49 0.61 0.45 -0.55 8.34 9.34 1xyzA1 PHE 685 HA 0.18 0.34 1.03 -0.75 4.62 5.41 1xyzA1 PHE 685 HB2 0.10 0.06 -0.09 -0.04 3.15 3.18 1xyzA1 PHE 685 HB3 0.06 -0.07 -0.33 -0.04 3.06 2.68 1xyzA1 PHE 685 HD2 0.04 0.01 -0.55 -0.04 7.28 6.74 1xyzA1 PHE 685 HE2 -0.02 0.06 -0.25 -0.04 7.38 7.12 1xyzA1 PHE 685 HZ -0.03 0.08 -0.25 -0.04 7.32 7.08 1xyzA1 TYR 686 H 0.28 0.59 0.32 -0.55 8.29 8.92 1xyzA1 TYR 686 HA 0.30 0.08 0.85 -0.75 4.56 5.04 1xyzA1 TYR 686 HB2 0.12 0.05 0.07 -0.04 3.06 3.25 1xyzA1 TYR 686 HB3 0.05 0.08 0.21 -0.04 2.98 3.29 1xyzA1 TYR 686 HD2 0.16 0.02 -0.11 -0.04 7.15 7.18 1xyzA1 TYR 686 HE2 0.09 -0.04 -0.17 -0.04 6.85 6.69 1xyzA1 ASN 687 H -0.47 0.57 0.32 -0.55 8.53 8.41 1xyzA1 ASN 687 HA -0.06 0.21 0.93 -0.75 4.76 5.09 1xyzA1 ASN 687 HB2 -0.04 0.02 -0.10 -0.04 2.88 2.72 1xyzA1 ASN 687 HB3 -0.16 -0.02 0.13 -0.04 2.79 2.70 1xyzA1 ASN 687 HD21 -0.27 0.01 -0.20 -0.04 7.03 6.53 1xyzA1 ASN 687 HD22 -0.15 -0.04 -0.15 -0.04 7.74 7.36 1xyzA1 ASP 688 H -0.03 0.67 0.37 -0.55 8.40 8.86 1xyzA1 ASP 688 HA -0.05 0.01 0.65 -0.75 4.63 4.48 1xyzA1 ASP 688 HB2 -0.06 0.02 -0.40 -0.04 2.71 2.23 1xyzA1 ASP 688 HB3 0.06 0.07 -0.11 -0.04 2.70 2.68 1xyzA1 TYR 689 H -0.29 0.23 0.18 -0.55 8.29 7.86 1xyzA1 TYR 689 HA -0.03 -0.02 0.92 -0.75 4.56 4.69 1xyzA1 TYR 689 HB2 0.12 0.00 0.11 -0.04 3.06 3.24 1xyzA1 TYR 689 HB3 0.13 0.03 -0.00 -0.04 2.98 3.09 1xyzA1 TYR 689 HD2 0.12 -0.02 -0.11 -0.04 7.15 7.10 1xyzA1 TYR 689 HE2 0.18 0.03 -0.01 -0.04 6.85 7.01 1xyzA1 ASN 690 H 0.14 0.10 0.16 -0.55 8.53 8.38 1xyzA1 ASN 690 HA 0.12 -0.01 0.36 -0.75 4.76 4.48 1xyzA1 ASN 690 HB2 0.06 0.21 0.01 -0.04 2.88 3.12 1xyzA1 ASN 690 HB3 0.10 -0.01 0.24 -0.04 2.79 3.07 1xyzA1 ASN 690 HD21 0.27 0.05 -0.01 -0.04 7.03 7.30 1xyzA1 ASN 690 HD22 0.27 0.04 -0.01 -0.04 7.74 8.00 1xyzA1 ILE 691 H -0.08 0.01 -0.26 -0.55 8.25 7.37 1xyzA1 ILE 691 HA -0.03 0.13 0.63 -0.75 4.18 4.15 1xyzA1 ILE 691 HB 0.06 0.11 0.05 -0.04 1.89 2.06 1xyzA1 ILE 691 HG12 -0.02 -0.12 -0.40 -0.04 1.49 0.92 1xyzA1 ILE 691 HG13 -0.26 0.01 -0.29 -0.04 1.21 0.63 1xyzA1 ILE 691 HG23 0.04 0.05 -0.38 -0.04 0.93 0.60 1xyzA1 ILE 691 HD13 0.25 0.07 -0.10 -0.04 0.88 1.06 1xyzA1 GLU 692 H -0.17 -0.09 -0.04 -0.55 8.60 7.75 1xyzA1 GLU 692 HA -1.31 0.27 0.46 -0.75 4.29 2.96 1xyzA1 GLU 692 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 1xyzA1 GLU 692 HB3 -0.13 0.13 0.03 -0.04 1.99 1.98 1xyzA1 GLU 692 HG2 -0.02 0.09 -0.01 -0.04 2.34 2.36 1xyzA1 GLU 692 HG3 -0.58 0.09 -0.03 -0.04 2.34 1.77 1xyzA1 ASP 693 H -0.10 -0.13 -0.19 -0.55 8.40 7.43 1xyzA1 ASP 693 HA -0.18 0.26 0.38 -0.75 4.63 4.33 1xyzA1 ASP 693 HB2 -0.07 -0.04 0.14 -0.04 2.71 2.70 1xyzA1 ASP 693 HB3 -0.24 0.03 0.01 -0.04 2.70 2.45 1xyzA1 LEU 694 H -0.03 0.10 0.03 -0.55 8.37 7.92 1xyzA1 LEU 694 HA -0.04 0.30 0.78 -0.75 4.35 4.64 1xyzA1 LEU 694 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.59 1xyzA1 LEU 694 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 1xyzA1 LEU 694 HG -0.05 -0.01 -0.27 -0.04 1.64 1.26 1xyzA1 LEU 694 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1xyzA1 LEU 694 HD23 -0.10 0.05 -0.09 -0.04 0.89 0.71 1xyzA1 GLY 695 H 0.00 -0.06 -0.22 -0.55 8.43 7.61 1xyzA1 GLY 695 HA2 0.02 0.20 0.51 -0.51 4.01 4.23 1xyzA1 GLY 695 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 1xyzA1 PRO 696 HA 0.02 0.11 0.35 -0.51 4.44 4.41 1xyzA1 PRO 696 HB2 0.02 0.23 0.07 -0.04 2.28 2.56 1xyzA1 PRO 696 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1xyzA1 PRO 696 HG2 0.03 0.03 0.13 -0.04 2.03 2.19 1xyzA1 PRO 696 HG3 0.02 0.07 0.11 -0.04 2.03 2.20 1xyzA1 PRO 696 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 1xyzA1 PRO 696 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 1xyzA1 LYS 697 H 0.03 0.13 -0.12 -0.55 8.42 7.91 1xyzA1 LYS 697 HA 0.02 0.04 0.36 -0.75 4.32 3.99 1xyzA1 LYS 697 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 1xyzA1 LYS 697 HB3 0.02 0.19 0.09 -0.04 1.79 2.04 1xyzA1 LYS 697 HG2 0.01 -0.09 -0.13 -0.04 1.46 1.20 1xyzA1 LYS 697 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 1xyzA1 LYS 697 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1xyzA1 LYS 697 HD3 -0.07 0.13 -0.07 -0.04 1.68 1.62 1xyzA1 LYS 697 HE2 -0.13 -0.13 -0.11 -0.04 2.99 2.58 1xyzA1 LYS 697 HE3 -0.10 0.10 -0.36 -0.04 2.99 2.59 1xyzA1 SER 698 H 0.02 0.04 -0.30 -0.55 8.46 7.68 1xyzA1 SER 698 HA 0.06 0.01 0.41 -0.75 4.49 4.22 1xyzA1 SER 698 HB2 -0.02 -0.28 -0.28 -0.04 3.95 3.33 1xyzA1 SER 698 HB3 0.00 0.02 -0.23 -0.04 3.93 3.68 1xyzA1 ASN 699 H 0.03 0.52 -0.25 -0.55 8.53 8.29 1xyzA1 ASN 699 HA 0.07 0.06 0.42 -0.75 4.76 4.55 1xyzA1 ASN 699 HB2 0.02 0.08 0.03 -0.04 2.88 2.97 1xyzA1 ASN 699 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.71 1xyzA1 ASN 699 HD21 -0.02 0.08 -0.08 -0.04 7.03 6.98 1xyzA1 ASN 699 HD22 0.00 -0.07 -0.13 -0.04 7.74 7.50 1xyzA1 ALA 700 H 0.04 0.47 -0.19 -0.55 8.40 8.18 1xyzA1 ALA 700 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1xyzA1 ALA 700 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1xyzA1 VAL 701 H 0.07 0.52 -0.15 -0.55 8.24 8.12 1xyzA1 VAL 701 HA -0.04 -0.03 0.41 -0.75 4.13 3.71 1xyzA1 VAL 701 HB 0.17 0.14 0.13 -0.04 2.12 2.52 1xyzA1 VAL 701 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 1xyzA1 VAL 701 HG23 0.10 -0.01 -0.04 -0.04 0.95 0.96 1xyzA1 PHE 702 H 0.23 0.61 -0.10 -0.55 8.34 8.52 1xyzA1 PHE 702 HA 0.03 0.03 0.36 -0.75 4.62 4.28 1xyzA1 PHE 702 HB2 -0.21 0.05 0.07 -0.04 3.15 3.01 1xyzA1 PHE 702 HB3 -0.10 0.05 0.14 -0.04 3.06 3.11 1xyzA1 PHE 702 HD2 -0.76 0.00 -0.11 -0.04 7.28 6.37 1xyzA1 PHE 702 HE2 -0.22 0.07 -0.18 -0.04 7.38 7.00 1xyzA1 PHE 702 HZ -0.12 0.05 -0.06 -0.04 7.32 7.14 1xyzA1 ASN 703 H 0.08 0.57 -0.17 -0.55 8.53 8.45 1xyzA1 ASN 703 HA -0.24 0.04 0.43 -0.75 4.76 4.24 1xyzA1 ASN 703 HB2 0.00 0.12 0.14 -0.04 2.88 3.10 1xyzA1 ASN 703 HB3 -0.04 -0.06 0.02 -0.04 2.79 2.67 1xyzA1 ASN 703 HD21 0.08 -0.06 -0.02 -0.04 7.03 6.99 1xyzA1 ASN 703 HD22 0.05 0.02 -0.05 -0.04 7.74 7.72 1xyzA1 MET 704 H -0.09 0.46 -0.28 -0.55 8.47 8.02 1xyzA1 MET 704 HA -0.12 -0.00 0.36 -0.75 4.52 4.00 1xyzA1 MET 704 HB2 -0.11 0.03 0.08 -0.04 2.15 2.11 1xyzA1 MET 704 HB3 -0.17 0.12 0.17 -0.04 2.03 2.10 1xyzA1 MET 704 HG2 -0.24 0.03 -0.29 -0.04 2.63 2.08 1xyzA1 MET 704 HG3 -0.16 -0.04 -0.01 -0.04 2.56 2.31 1xyzA1 MET 704 HE3 -0.78 -0.00 -0.08 -0.04 2.10 1.20 1xyzA1 ILE 705 H -0.16 0.60 -0.10 -0.55 8.25 8.04 1xyzA1 ILE 705 HA -0.22 -0.03 0.38 -0.75 4.18 3.56 1xyzA1 ILE 705 HB -0.02 0.11 0.11 -0.04 1.89 2.05 1xyzA1 ILE 705 HG12 -0.20 -0.07 -0.02 -0.04 1.49 1.16 1xyzA1 ILE 705 HG13 -0.15 0.04 0.04 -0.04 1.21 1.10 1xyzA1 ILE 705 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.66 1xyzA1 ILE 705 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.88 1xyzA1 LYS 706 H -0.40 0.63 -0.10 -0.55 8.42 7.99 1xyzA1 LYS 706 HA -0.25 0.09 0.43 -0.75 4.32 3.82 1xyzA1 LYS 706 HB2 -0.83 0.05 0.10 -0.04 1.87 1.15 1xyzA1 LYS 706 HB3 -0.40 0.02 0.16 -0.04 1.79 1.53 1xyzA1 LYS 706 HG2 -0.17 -0.03 -0.17 -0.04 1.46 1.05 1xyzA1 LYS 706 HG3 -0.20 0.03 0.04 -0.04 1.46 1.29 1xyzA1 LYS 706 HD2 -0.17 0.02 -0.03 -0.04 1.69 1.47 1xyzA1 LYS 706 HD3 -0.23 -0.03 -0.02 -0.04 1.68 1.36 1xyzA1 LYS 706 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xyzA1 LYS 706 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.82 1xyzA1 SER 707 H -0.19 0.57 -0.20 -0.55 8.46 8.10 1xyzA1 SER 707 HA -0.11 0.01 0.39 -0.75 4.49 4.03 1xyzA1 SER 707 HB2 -0.10 0.01 0.10 -0.04 3.95 3.92 1xyzA1 SER 707 HB3 -0.12 0.10 0.16 -0.04 3.93 4.02 1xyzA1 MET 708 H -0.17 0.57 -0.11 -0.55 8.47 8.22 1xyzA1 MET 708 HA -0.13 -0.06 0.37 -0.75 4.52 3.95 1xyzA1 MET 708 HB2 -0.23 0.15 0.15 -0.04 2.15 2.19 1xyzA1 MET 708 HB3 -0.23 -0.00 -0.08 -0.04 2.03 1.68 1xyzA1 MET 708 HG2 -0.18 -0.10 -0.04 -0.04 2.63 2.27 1xyzA1 MET 708 HG3 -0.18 0.09 0.02 -0.04 2.56 2.45 1xyzA1 MET 708 HE3 -0.60 -0.00 -0.20 -0.04 2.10 1.26 1xyzA1 LYS 709 H -0.15 0.57 -0.14 -0.55 8.42 8.14 1xyzA1 LYS 709 HA -0.11 0.12 0.46 -0.75 4.32 4.03 1xyzA1 LYS 709 HB2 -0.11 0.10 0.17 -0.04 1.87 1.99 1xyzA1 LYS 709 HB3 -0.08 -0.03 0.07 -0.04 1.79 1.71 1xyzA1 LYS 709 HG2 -0.12 -0.00 0.11 -0.04 1.46 1.41 1xyzA1 LYS 709 HG3 -0.15 0.07 0.10 -0.04 1.46 1.44 1xyzA1 LYS 709 HD2 -0.09 -0.06 -0.04 -0.04 1.69 1.46 1xyzA1 LYS 709 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 1xyzA1 LYS 709 HE2 -0.05 0.18 0.06 -0.04 2.99 3.14 1xyzA1 LYS 709 HE3 -0.06 -0.11 0.06 -0.04 2.99 2.84 1xyzA1 GLU 710 H -0.10 0.44 -0.18 -0.55 8.60 8.22 1xyzA1 GLU 710 HA -0.06 0.05 0.49 -0.75 4.29 4.01 1xyzA1 GLU 710 HB2 -0.07 0.09 0.12 -0.04 2.09 2.18 1xyzA1 GLU 710 HB3 -0.05 -0.10 0.09 -0.04 1.99 1.89 1xyzA1 GLU 710 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.27 1xyzA1 GLU 710 HG3 -0.08 0.24 0.09 -0.04 2.34 2.54 1xyzA1 ARG 711 H -0.08 0.39 -0.52 -0.55 8.46 7.70 1xyzA1 ARG 711 HA -0.05 0.11 0.84 -0.75 4.34 4.48 1xyzA1 ARG 711 HB2 -0.08 0.04 0.10 -0.04 1.90 1.91 1xyzA1 ARG 711 HB3 -0.06 -0.11 0.16 -0.04 1.80 1.75 1xyzA1 ARG 711 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.47 1xyzA1 ARG 711 HG3 -0.07 0.37 -0.04 -0.04 1.67 1.89 1xyzA1 ARG 711 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.04 1xyzA1 ARG 711 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 1xyzA1 GLY 712 H -0.07 0.46 -0.29 -0.55 8.43 7.99 1xyzA1 GLY 712 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 1xyzA1 GLY 712 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 1xyzA1 VAL 713 H -0.10 0.47 -0.17 -0.55 8.24 7.89 1xyzA1 VAL 713 HA -0.08 0.09 0.56 -0.75 4.13 3.94 1xyzA1 VAL 713 HB -0.16 -0.05 -0.09 -0.04 2.12 1.78 1xyzA1 VAL 713 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 1xyzA1 VAL 713 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.75 1xyzA1 PRO 714 HA -0.04 0.12 0.44 -0.51 4.44 4.46 1xyzA1 PRO 714 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 1xyzA1 PRO 714 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 1xyzA1 PRO 714 HG2 0.09 0.00 -0.14 -0.04 2.03 1.93 1xyzA1 PRO 714 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1xyzA1 PRO 714 HD2 -0.02 -0.02 0.11 -0.04 3.68 3.71 1xyzA1 PRO 714 HD3 -0.03 0.28 0.23 -0.04 3.65 4.09 1xyzA1 ILE 715 H -0.11 0.43 0.22 -0.55 8.25 8.24 1xyzA1 ILE 715 HA -0.05 0.05 0.64 -0.75 4.18 4.07 1xyzA1 ILE 715 HB -0.85 -0.04 -0.11 -0.04 1.89 0.85 1xyzA1 ILE 715 HG12 -0.23 0.05 -0.16 -0.04 1.49 1.11 1xyzA1 ILE 715 HG13 -0.21 0.01 0.10 -0.04 1.21 1.07 1xyzA1 ILE 715 HG23 -0.28 0.05 -0.05 -0.04 0.93 0.61 1xyzA1 ILE 715 HD13 -0.51 -0.04 -0.02 -0.04 0.88 0.26 1xyzA1 ASP 716 H -0.08 0.36 0.31 -0.55 8.40 8.44 1xyzA1 ASP 716 HA -0.11 0.31 1.14 -0.75 4.63 5.21 1xyzA1 ASP 716 HB2 -0.16 -0.09 0.10 -0.04 2.71 2.52 1xyzA1 ASP 716 HB3 -0.10 0.04 0.09 -0.04 2.70 2.69 1xyzA1 GLY 717 H -0.47 0.42 0.33 -0.55 8.43 8.17 1xyzA1 GLY 717 HA2 -0.41 0.29 0.90 -0.51 4.01 4.28 1xyzA1 GLY 717 HA3 -1.38 -0.02 0.25 -0.51 4.01 2.35 1xyzA1 VAL 718 H -0.25 0.74 0.36 -0.55 8.24 8.54 1xyzA1 VAL 718 HA 0.09 0.15 0.98 -0.75 4.13 4.60 1xyzA1 VAL 718 HB -0.26 0.04 -0.02 -0.04 2.12 1.83 1xyzA1 VAL 718 HG13 -0.87 0.03 -0.03 -0.04 0.97 0.05 1xyzA1 VAL 718 HG23 0.22 -0.02 -0.07 -0.04 0.95 1.05 1xyzA1 GLY 719 H 0.21 0.71 0.28 -0.55 8.43 9.09 1xyzA1 GLY 719 HA2 0.11 0.28 0.98 -0.51 4.01 4.87 1xyzA1 GLY 719 HA3 0.09 -0.07 0.28 -0.51 4.01 3.80 1xyzA1 PHE 720 H 0.17 0.79 0.29 -0.55 8.34 9.04 1xyzA1 PHE 720 HA -0.00 0.08 0.76 -0.75 4.62 4.70 1xyzA1 PHE 720 HB2 0.20 0.12 0.19 -0.04 3.15 3.62 1xyzA1 PHE 720 HB3 -0.06 -0.17 0.01 -0.04 3.06 2.81 1xyzA1 PHE 720 HD2 0.10 -0.05 -0.23 -0.04 7.28 7.06 1xyzA1 PHE 720 HE2 0.08 0.07 -0.06 -0.04 7.38 7.42 1xyzA1 PHE 720 HZ 0.27 0.08 -0.12 -0.04 7.32 7.51 1xyzA1 GLN 721 H -0.03 0.56 0.25 -0.55 8.47 8.71 1xyzA1 GLN 721 HA -0.29 -0.00 0.25 -0.75 4.36 3.57 1xyzA1 GLN 721 HB2 -0.06 -0.13 0.04 -0.04 2.15 1.96 1xyzA1 GLN 721 HB3 -0.51 0.07 -0.10 -0.04 2.02 1.43 1xyzA1 GLN 721 HG2 -0.31 0.05 -0.17 -0.04 2.40 1.93 1xyzA1 GLN 721 HG3 -0.09 0.10 -0.18 -0.04 2.39 2.17 1xyzA1 GLN 721 HE21 0.05 0.02 -0.13 -0.04 6.97 6.87 1xyzA1 GLN 721 HE22 -0.10 0.01 -0.29 -0.04 7.69 7.26 1xyzA1 CYS 722 H -0.35 -0.03 -0.17 -0.55 8.50 7.40 1xyzA1 CYS 722 HA -1.40 -0.03 0.21 -0.75 4.58 2.60 1xyzA1 CYS 722 HB2 -0.45 0.14 -0.11 -0.04 2.97 2.50 1xyzA1 CYS 722 HB3 -0.66 0.01 0.16 -0.04 2.97 2.43 1xyzA1 HIS 723 H -0.39 -0.05 -0.16 -0.55 8.41 7.27 1xyzA1 HIS 723 HA -0.14 0.22 0.76 -0.75 4.63 4.71 1xyzA1 HIS 723 HB2 -0.02 -0.14 0.15 -0.04 3.26 3.21 1xyzA1 HIS 723 HB3 -0.01 0.05 0.05 -0.04 3.20 3.25 1xyzA1 HIS 723 HD2 -0.01 -0.13 -0.07 -0.04 6.97 6.71 1xyzA1 HIS 723 HE1 -0.39 -0.00 -0.02 -0.04 7.75 7.30 1xyzA1 PHE 724 H -0.10 0.68 0.18 -0.55 8.34 8.54 1xyzA1 PHE 724 HA -0.08 0.09 0.81 -0.75 4.62 4.69 1xyzA1 PHE 724 HB2 -0.10 0.10 0.03 -0.04 3.15 3.13 1xyzA1 PHE 724 HB3 -0.07 0.03 0.01 -0.04 3.06 2.99 1xyzA1 PHE 724 HD2 -0.05 0.07 -0.08 -0.04 7.28 7.18 1xyzA1 PHE 724 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.20 1xyzA1 PHE 724 HZ -0.17 0.03 -0.05 -0.04 7.32 7.09 1xyzA1 ILE 725 H 0.01 0.12 0.13 -0.55 8.25 7.96 1xyzA1 ILE 725 HA -0.10 0.16 0.88 -0.75 4.18 4.37 1xyzA1 ILE 725 HB -0.10 -0.04 0.04 -0.04 1.89 1.75 1xyzA1 ILE 725 HG12 -0.41 0.04 -0.10 -0.04 1.49 0.98 1xyzA1 ILE 725 HG13 -0.19 -0.10 -0.11 -0.04 1.21 0.78 1xyzA1 ILE 725 HG23 0.01 0.06 -0.01 -0.04 0.93 0.95 1xyzA1 ILE 725 HD13 -0.17 0.00 -0.03 -0.04 0.88 0.64 1xyzA1 ASN 726 H 0.04 0.70 0.16 -0.55 8.53 8.88 1xyzA1 ASN 726 HA 0.01 -0.07 0.28 -0.75 4.76 4.23 1xyzA1 ASN 726 HB2 0.09 0.15 -0.14 -0.04 2.88 2.94 1xyzA1 ASN 726 HB3 0.07 -0.03 0.07 -0.04 2.79 2.86 1xyzA1 ASN 726 HD21 0.10 0.10 0.09 -0.04 7.03 7.28 1xyzA1 ASN 726 HD22 0.08 -0.03 -0.02 -0.04 7.74 7.73 1xyzA1 GLY 727 H -0.00 0.06 0.13 -0.55 8.43 8.07 1xyzA1 GLY 727 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1xyzA1 GLY 727 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 1xyzA1 MET 728 H -0.06 -0.00 0.09 -0.55 8.47 7.95 1xyzA1 MET 728 HA -0.15 -0.00 0.42 -0.75 4.52 4.03 1xyzA1 MET 728 HB2 -0.07 0.00 0.08 -0.04 2.15 2.12 1xyzA1 MET 728 HB3 -0.03 -0.01 -0.00 -0.04 2.03 1.94 1xyzA1 MET 728 HG2 -0.29 -0.03 0.02 -0.04 2.63 2.30 1xyzA1 MET 728 HG3 -0.13 0.06 0.06 -0.04 2.56 2.51 1xyzA1 MET 728 HE3 -0.75 -0.01 -0.07 -0.04 2.10 1.23 1xyzA1 SER 729 H -0.06 0.03 0.22 -0.55 8.46 8.11 1xyzA1 SER 729 HA -0.00 0.27 0.57 -0.75 4.49 4.58 1xyzA1 SER 729 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 1xyzA1 SER 729 HB3 -0.02 0.14 0.16 -0.04 3.93 4.17 1xyzA1 PRO 730 HA 0.01 0.14 0.45 -0.51 4.44 4.54 1xyzA1 PRO 730 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1xyzA1 PRO 730 HB3 0.01 0.10 0.08 -0.04 2.02 2.18 1xyzA1 PRO 730 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1xyzA1 PRO 730 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1xyzA1 PRO 730 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1xyzA1 PRO 730 HD3 0.01 0.21 0.23 -0.04 3.65 4.05 1xyzA1 GLU 731 H 0.02 0.13 -0.16 -0.55 8.60 8.05 1xyzA1 GLU 731 HA 0.01 0.16 0.42 -0.75 4.29 4.13 1xyzA1 GLU 731 HB2 0.03 -0.05 0.04 -0.04 2.09 2.08 1xyzA1 GLU 731 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1xyzA1 GLU 731 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1xyzA1 GLU 731 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 1xyzA1 TYR 732 H 0.12 0.06 -0.30 -0.55 8.29 7.62 1xyzA1 TYR 732 HA -0.05 0.05 0.42 -0.75 4.56 4.22 1xyzA1 TYR 732 HB2 -0.07 -0.03 0.12 -0.04 3.06 3.03 1xyzA1 TYR 732 HB3 -0.12 0.13 0.13 -0.04 2.98 3.08 1xyzA1 TYR 732 HD2 -0.20 0.03 -0.04 -0.04 7.15 6.91 1xyzA1 TYR 732 HE2 -0.49 -0.01 -0.04 -0.04 6.85 6.27 1xyzA1 LEU 733 H 0.04 0.53 -0.13 -0.55 8.37 8.26 1xyzA1 LEU 733 HA -0.16 0.00 0.31 -0.75 4.35 3.75 1xyzA1 LEU 733 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 1xyzA1 LEU 733 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.62 1xyzA1 LEU 733 HG -0.01 -0.10 -0.06 -0.04 1.64 1.44 1xyzA1 LEU 733 HD13 0.00 0.00 -0.16 -0.04 0.93 0.73 1xyzA1 LEU 733 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 1xyzA1 ALA 734 H -0.02 0.47 -0.33 -0.55 8.40 7.98 1xyzA1 ALA 734 HA -0.01 0.05 0.38 -0.75 4.34 4.02 1xyzA1 ALA 734 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1xyzA1 SER 735 H -0.08 0.40 -0.29 -0.55 8.46 7.94 1xyzA1 SER 735 HA -0.04 0.05 0.49 -0.75 4.49 4.23 1xyzA1 SER 735 HB2 -0.06 -0.10 0.08 -0.04 3.95 3.82 1xyzA1 SER 735 HB3 -0.05 0.07 0.13 -0.04 3.93 4.04 1xyzA1 ILE 736 H -0.18 0.37 -0.19 -0.55 8.25 7.70 1xyzA1 ILE 736 HA -0.02 0.40 0.48 -0.75 4.18 4.28 1xyzA1 ILE 736 HB -0.06 0.15 0.13 -0.04 1.89 2.07 1xyzA1 ILE 736 HG12 -0.29 -0.09 -0.24 -0.04 1.49 0.83 1xyzA1 ILE 736 HG13 -0.56 0.12 -0.05 -0.04 1.21 0.68 1xyzA1 ILE 736 HG23 0.20 -0.00 -0.08 -0.04 0.93 1.01 1xyzA1 ILE 736 HD13 -0.41 -0.03 -0.09 -0.04 0.88 0.30 1xyzA1 ASP 737 H 0.02 0.40 -0.13 -0.55 8.40 8.14 1xyzA1 ASP 737 HA 0.12 0.06 0.40 -0.75 4.63 4.45 1xyzA1 ASP 737 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 1xyzA1 ASP 737 HB3 0.03 0.10 0.15 -0.04 2.70 2.93 1xyzA1 GLN 738 H 0.01 0.43 -0.16 -0.55 8.47 8.20 1xyzA1 GLN 738 HA 0.01 0.03 0.42 -0.75 4.36 4.07 1xyzA1 GLN 738 HB2 -0.02 0.07 0.12 -0.04 2.15 2.28 1xyzA1 GLN 738 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.87 1xyzA1 GLN 738 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1xyzA1 GLN 738 HG3 -0.00 0.03 0.05 -0.04 2.39 2.43 1xyzA1 GLN 738 HE21 -0.01 -0.09 -0.10 -0.04 6.97 6.73 1xyzA1 GLN 738 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 1xyzA1 ASN 739 H 0.04 0.51 -0.23 -0.55 8.53 8.30 1xyzA1 ASN 739 HA -0.02 -0.04 0.46 -0.75 4.76 4.40 1xyzA1 ASN 739 HB2 0.03 0.03 0.06 -0.04 2.88 2.97 1xyzA1 ASN 739 HB3 0.24 0.13 0.20 -0.04 2.79 3.32 1xyzA1 ASN 739 HD21 0.21 0.01 0.02 -0.04 7.03 7.23 1xyzA1 ASN 739 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 1xyzA1 ILE 740 H 0.21 0.53 -0.15 -0.55 8.25 8.29 1xyzA1 ILE 740 HA 0.27 -0.02 0.32 -0.75 4.18 4.00 1xyzA1 ILE 740 HB 0.13 0.15 0.16 -0.04 1.89 2.29 1xyzA1 ILE 740 HG12 0.10 -0.08 -0.02 -0.04 1.49 1.44 1xyzA1 ILE 740 HG13 0.38 0.18 0.07 -0.04 1.21 1.80 1xyzA1 ILE 740 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1xyzA1 ILE 740 HD13 0.29 -0.02 -0.10 -0.04 0.88 1.01 1xyzA1 LYS 741 H 0.08 0.42 -0.22 -0.55 8.42 8.14 1xyzA1 LYS 741 HA 0.05 0.02 0.46 -0.75 4.32 4.10 1xyzA1 LYS 741 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 1xyzA1 LYS 741 HB3 0.01 -0.06 0.03 -0.04 1.79 1.74 1xyzA1 LYS 741 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 1xyzA1 LYS 741 HG3 0.04 0.08 0.05 -0.04 1.46 1.59 1xyzA1 LYS 741 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1xyzA1 LYS 741 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1xyzA1 LYS 741 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 1xyzA1 LYS 741 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1xyzA1 ARG 742 H -0.02 0.47 -0.14 -0.55 8.46 8.22 1xyzA1 ARG 742 HA -0.05 0.02 0.49 -0.75 4.34 4.05 1xyzA1 ARG 742 HB2 -0.44 -0.05 0.07 -0.04 1.90 1.44 1xyzA1 ARG 742 HB3 -0.23 -0.02 0.09 -0.04 1.80 1.60 1xyzA1 ARG 742 HG2 -0.26 0.11 0.19 -0.04 1.67 1.67 1xyzA1 ARG 742 HG3 -0.65 0.04 -0.06 -0.04 1.67 0.96 1xyzA1 ARG 742 HD2 -1.71 -0.04 -0.04 -0.04 3.22 1.39 1xyzA1 ARG 742 HD3 -0.53 -0.04 -0.02 -0.04 3.22 2.59 1xyzA1 TYR 743 H 0.18 0.45 -0.23 -0.55 8.29 8.13 1xyzA1 TYR 743 HA 0.27 -0.00 0.45 -0.75 4.56 4.53 1xyzA1 TYR 743 HB2 0.09 0.13 0.12 -0.04 3.06 3.36 1xyzA1 TYR 743 HB3 0.06 0.10 -0.08 -0.04 2.98 3.02 1xyzA1 TYR 743 HD2 0.19 0.08 -0.09 -0.04 7.15 7.29 1xyzA1 TYR 743 HE2 0.25 -0.00 -0.07 -0.04 6.85 6.99 1xyzA1 ALA 744 H 0.14 0.43 -0.12 -0.55 8.40 8.30 1xyzA1 ALA 744 HA 0.07 0.09 0.41 -0.75 4.34 4.15 1xyzA1 ALA 744 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1xyzA1 GLU 745 H 0.07 0.35 -0.31 -0.55 8.60 8.17 1xyzA1 GLU 745 HA 0.03 0.03 0.40 -0.75 4.29 4.00 1xyzA1 GLU 745 HB2 0.05 0.13 0.12 -0.04 2.09 2.35 1xyzA1 GLU 745 HB3 0.04 -0.07 0.07 -0.04 1.99 1.99 1xyzA1 GLU 745 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1xyzA1 GLU 745 HG3 0.02 0.19 0.08 -0.04 2.34 2.58 1xyzA1 ILE 746 H 0.10 0.36 -0.41 -0.55 8.25 7.76 1xyzA1 ILE 746 HA 0.02 0.15 0.90 -0.75 4.18 4.49 1xyzA1 ILE 746 HB -0.05 -0.03 0.18 -0.04 1.89 1.95 1xyzA1 ILE 746 HG12 0.18 0.11 0.11 -0.04 1.49 1.85 1xyzA1 ILE 746 HG13 0.10 0.08 -0.07 -0.04 1.21 1.28 1xyzA1 ILE 746 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xyzA1 ILE 746 HD13 -0.27 -0.04 -0.05 -0.04 0.88 0.47 1xyzA1 GLY 747 H 0.04 0.44 -0.30 -0.55 8.43 8.07 1xyzA1 GLY 747 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 1xyzA1 GLY 747 HA3 0.00 -0.01 0.38 -0.51 4.01 3.88 1xyzA1 VAL 748 H 0.08 0.49 -0.07 -0.55 8.24 8.19 1xyzA1 VAL 748 HA -0.05 0.30 0.87 -0.75 4.13 4.50 1xyzA1 VAL 748 HB 0.26 -0.06 -0.01 -0.04 2.12 2.27 1xyzA1 VAL 748 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 1xyzA1 VAL 748 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 1xyzA1 ILE 749 H -0.13 0.50 0.38 -0.55 8.25 8.45 1xyzA1 ILE 749 HA -0.04 0.21 0.89 -0.75 4.18 4.48 1xyzA1 ILE 749 HB -0.00 0.07 0.12 -0.04 1.89 2.04 1xyzA1 ILE 749 HG12 -0.16 0.24 0.05 -0.04 1.49 1.57 1xyzA1 ILE 749 HG13 -0.20 -0.21 -0.11 -0.04 1.21 0.65 1xyzA1 ILE 749 HG23 -0.02 0.01 0.02 -0.04 0.93 0.90 1xyzA1 ILE 749 HD13 0.13 -0.02 -0.12 -0.04 0.88 0.82 1xyzA1 VAL 750 H -0.09 0.82 0.41 -0.55 8.24 8.84 1xyzA1 VAL 750 HA -0.20 0.21 1.09 -0.75 4.13 4.47 1xyzA1 VAL 750 HB -0.24 0.03 0.09 -0.04 2.12 1.96 1xyzA1 VAL 750 HG13 -0.77 -0.04 -0.15 -0.04 0.97 -0.03 1xyzA1 VAL 750 HG23 -0.30 0.01 -0.13 -0.04 0.95 0.49 1xyzA1 SER 751 H 0.02 0.50 0.36 -0.55 8.46 8.80 1xyzA1 SER 751 HA -0.12 0.21 0.96 -0.75 4.49 4.78 1xyzA1 SER 751 HB2 -0.19 -0.10 -0.04 -0.04 3.95 3.58 1xyzA1 SER 751 HB3 -0.16 0.03 -0.17 -0.04 3.93 3.59 1xyzA1 PHE 752 H -0.06 0.71 0.25 -0.55 8.34 8.70 1xyzA1 PHE 752 HA -0.05 0.12 0.76 -0.75 4.62 4.70 1xyzA1 PHE 752 HB2 -0.15 0.05 0.32 -0.04 3.15 3.33 1xyzA1 PHE 752 HB3 -0.21 -0.05 0.04 -0.04 3.06 2.79 1xyzA1 PHE 752 HD2 -0.01 -0.03 -0.12 -0.04 7.28 7.08 1xyzA1 PHE 752 HE2 0.17 0.10 -0.06 -0.04 7.38 7.54 1xyzA1 PHE 752 HZ 0.15 0.02 -0.10 -0.04 7.32 7.35 1xyzA1 THR 753 H -0.04 0.48 0.05 -0.55 8.28 8.22 1xyzA1 THR 753 HA -0.07 0.23 0.72 -0.75 4.39 4.51 1xyzA1 THR 753 HB -0.21 -0.01 -0.19 -0.04 4.32 3.87 1xyzA1 THR 753 HG23 -0.15 0.03 -0.32 -0.04 1.22 0.74 1xyzA1 GLU 754 H -0.28 0.27 0.08 -0.55 8.60 8.12 1xyzA1 GLU 754 HA 0.06 0.12 0.48 -0.75 4.29 4.21 1xyzA1 GLU 754 HB2 -0.90 -0.04 0.05 -0.04 2.09 1.15 1xyzA1 GLU 754 HB3 -1.09 -0.06 0.06 -0.04 1.99 0.85 1xyzA1 GLU 754 HG2 -1.40 0.18 -0.32 -0.04 2.34 0.76 1xyzA1 GLU 754 HG3 -0.61 -0.14 -0.59 -0.04 2.34 0.96 1xyzA1 ILE 755 H -0.10 0.58 0.11 -0.55 8.25 8.29 1xyzA1 ILE 755 HA -0.28 0.23 0.30 -0.75 4.18 3.67 1xyzA1 ILE 755 HB -0.02 -0.08 0.05 -0.04 1.89 1.80 1xyzA1 ILE 755 HG12 -0.31 -0.05 -0.01 -0.04 1.49 1.08 1xyzA1 ILE 755 HG13 -0.22 0.04 -0.03 -0.04 1.21 0.96 1xyzA1 ILE 755 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1xyzA1 ILE 755 HD13 -0.80 -0.01 -0.19 -0.04 0.88 -0.16 1xyzA1 ASP 756 H -0.07 0.58 0.46 -0.55 8.40 8.81 1xyzA1 ASP 756 HA 0.26 0.14 0.29 -0.75 4.63 4.56 1xyzA1 ASP 756 HB2 0.27 -0.08 0.06 -0.04 2.71 2.91 1xyzA1 ASP 756 HB3 0.37 0.09 0.17 -0.04 2.70 3.29 1xyzA1 ILE 757 H 0.16 0.56 0.13 -0.55 8.25 8.55 1xyzA1 ILE 757 HA 0.02 0.25 0.76 -0.75 4.18 4.45 1xyzA1 ILE 757 HB -0.07 0.05 0.11 -0.04 1.89 1.93 1xyzA1 ILE 757 HG12 -0.06 0.06 -0.21 -0.04 1.49 1.24 1xyzA1 ILE 757 HG13 -0.50 -0.05 -0.41 -0.04 1.21 0.22 1xyzA1 ILE 757 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1xyzA1 ILE 757 HD13 -0.62 -0.00 -0.16 -0.04 0.88 0.06 1xyzA1 ARG 758 H -0.04 0.55 0.15 -0.55 8.46 8.57 1xyzA1 ARG 758 HA 0.09 0.17 0.56 -0.75 4.34 4.40 1xyzA1 ARG 758 HB2 0.03 -0.03 -0.07 -0.04 1.90 1.79 1xyzA1 ARG 758 HB3 -0.11 -0.04 -0.05 -0.04 1.80 1.56 1xyzA1 ARG 758 HG2 -0.32 0.22 0.01 -0.04 1.67 1.54 1xyzA1 ARG 758 HG3 -0.37 -0.06 -0.09 -0.04 1.67 1.11 1xyzA1 ARG 758 HD2 -0.71 0.02 -0.14 -0.04 3.22 2.35 1xyzA1 ARG 758 HD3 -0.91 -0.02 -0.12 -0.04 3.22 2.12 1xyzA1 ILE 759 H 0.16 0.53 0.26 -0.55 8.25 8.65 1xyzA1 ILE 759 HA 0.15 0.15 0.88 -0.75 4.18 4.60 1xyzA1 ILE 759 HB 0.16 0.03 0.03 -0.04 1.89 2.07 1xyzA1 ILE 759 HG12 0.15 -0.06 -0.12 -0.04 1.49 1.42 1xyzA1 ILE 759 HG13 0.15 0.09 -0.17 -0.04 1.21 1.24 1xyzA1 ILE 759 HG23 0.09 0.04 -0.17 -0.04 0.93 0.84 1xyzA1 ILE 759 HD13 0.31 -0.00 -0.07 -0.04 0.88 1.08 1xyzA1 PRO 760 HA -0.76 0.21 0.54 -0.51 4.44 3.91 1xyzA1 PRO 760 HB2 -0.12 -0.14 0.13 -0.04 2.28 2.11 1xyzA1 PRO 760 HB3 -0.31 0.08 0.12 -0.04 2.02 1.88 1xyzA1 PRO 760 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 1xyzA1 PRO 760 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1xyzA1 PRO 760 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1xyzA1 PRO 760 HD3 0.16 0.22 0.30 -0.04 3.65 4.30 1xyzA1 GLN 761 H -0.25 0.88 0.43 -0.55 8.47 8.98 1xyzA1 GLN 761 HA -0.04 0.03 0.32 -0.75 4.36 3.92 1xyzA1 GLN 761 HB2 -0.10 0.19 0.12 -0.04 2.15 2.32 1xyzA1 GLN 761 HB3 -0.07 -0.02 -0.03 -0.04 2.02 1.86 1xyzA1 GLN 761 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1xyzA1 GLN 761 HG3 -0.02 0.00 0.07 -0.04 2.39 2.40 1xyzA1 GLN 761 HE21 0.03 -0.09 -0.21 -0.04 6.97 6.66 1xyzA1 GLN 761 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 1xyzA1 SER 762 H -0.11 -0.02 -0.40 -0.55 8.46 7.38 1xyzA1 SER 762 HA -0.05 0.17 0.72 -0.75 4.49 4.58 1xyzA1 SER 762 HB2 -0.05 0.00 0.00 -0.04 3.95 3.87 1xyzA1 SER 762 HB3 -0.06 -0.00 0.02 -0.04 3.93 3.85 1xyzA1 GLU 763 H -0.06 0.26 -0.17 -0.55 8.60 8.09 1xyzA1 GLU 763 HA -0.03 -0.00 0.41 -0.75 4.29 3.91 1xyzA1 GLU 763 HB2 -0.02 0.23 0.08 -0.04 2.09 2.34 1xyzA1 GLU 763 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.81 1xyzA1 GLU 763 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1xyzA1 GLU 763 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1xyzA1 ASN 764 H -0.04 0.07 0.14 -0.55 8.53 8.15 1xyzA1 ASN 764 HA -0.07 0.22 0.57 -0.75 4.76 4.73 1xyzA1 ASN 764 HB2 -0.05 0.11 0.13 -0.04 2.88 3.03 1xyzA1 ASN 764 HB3 -0.05 -0.06 0.18 -0.04 2.79 2.82 1xyzA1 ASN 764 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.97 1xyzA1 ASN 764 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 1xyzA1 PRO 765 HA -0.42 0.08 0.30 -0.51 4.44 3.89 1xyzA1 PRO 765 HB2 -0.35 -0.04 0.10 -0.04 2.28 1.95 1xyzA1 PRO 765 HB3 -0.54 0.03 0.05 -0.04 2.02 1.52 1xyzA1 PRO 765 HG2 -0.12 0.04 0.09 -0.04 2.03 2.01 1xyzA1 PRO 765 HG3 -0.13 0.15 0.07 -0.04 2.03 2.09 1xyzA1 PRO 765 HD2 -0.12 0.02 0.21 -0.04 3.68 3.74 1xyzA1 PRO 765 HD3 -0.09 0.36 0.32 -0.04 3.65 4.19 1xyzA1 ALA 766 H -0.22 0.17 -0.06 -0.55 8.40 7.73 1xyzA1 ALA 766 HA -0.23 0.09 0.37 -0.75 4.34 3.81 1xyzA1 ALA 766 HB3 -0.08 0.03 0.08 -0.04 1.41 1.39 1xyzA1 THR 767 H -0.08 0.13 -0.17 -0.55 8.28 7.60 1xyzA1 THR 767 HA 0.01 0.13 0.61 -0.75 4.39 4.39 1xyzA1 THR 767 HB 0.00 0.02 0.04 -0.04 4.32 4.34 1xyzA1 THR 767 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 1xyzA1 ALA 768 H -0.06 0.54 -0.06 -0.55 8.40 8.28 1xyzA1 ALA 768 HA 0.06 -0.00 0.46 -0.75 4.34 4.10 1xyzA1 ALA 768 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1xyzA1 PHE 769 H 0.04 0.60 -0.23 -0.55 8.34 8.20 1xyzA1 PHE 769 HA 0.07 0.04 0.38 -0.75 4.62 4.35 1xyzA1 PHE 769 HB2 0.03 0.18 0.12 -0.04 3.15 3.44 1xyzA1 PHE 769 HB3 0.05 -0.11 0.06 -0.04 3.06 3.02 1xyzA1 PHE 769 HD2 0.04 -0.05 -0.07 -0.04 7.28 7.17 1xyzA1 PHE 769 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1xyzA1 PHE 769 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 1xyzA1 GLN 770 H 0.13 0.30 -0.31 -0.55 8.47 8.05 1xyzA1 GLN 770 HA 0.11 0.04 0.55 -0.75 4.36 4.31 1xyzA1 GLN 770 HB2 0.06 0.16 0.21 -0.04 2.15 2.54 1xyzA1 GLN 770 HB3 0.06 -0.01 0.02 -0.04 2.02 2.04 1xyzA1 GLN 770 HG2 0.07 -0.03 0.06 -0.04 2.40 2.46 1xyzA1 GLN 770 HG3 0.07 0.14 0.12 -0.04 2.39 2.68 1xyzA1 GLN 770 HE21 0.02 0.00 -0.00 -0.04 6.97 6.96 1xyzA1 GLN 770 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 1xyzA1 VAL 771 H 0.09 0.43 -0.07 -0.55 8.24 8.14 1xyzA1 VAL 771 HA 0.06 0.06 0.45 -0.75 4.13 3.94 1xyzA1 VAL 771 HB 0.08 0.15 0.17 -0.04 2.12 2.48 1xyzA1 VAL 771 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 1xyzA1 VAL 771 HG23 0.04 0.05 0.05 -0.04 0.95 1.04 1xyzA1 GLN 772 H 0.14 0.61 -0.08 -0.55 8.47 8.59 1xyzA1 GLN 772 HA 0.10 -0.06 0.40 -0.75 4.36 4.05 1xyzA1 GLN 772 HB2 0.17 0.05 0.08 -0.04 2.15 2.40 1xyzA1 GLN 772 HB3 0.18 0.07 0.13 -0.04 2.02 2.37 1xyzA1 GLN 772 HG2 0.38 -0.07 -0.27 -0.04 2.40 2.40 1xyzA1 GLN 772 HG3 0.21 -0.04 0.01 -0.04 2.39 2.53 1xyzA1 GLN 772 HE21 0.10 0.34 0.21 -0.04 6.97 7.59 1xyzA1 GLN 772 HE22 0.17 0.21 0.12 -0.04 7.69 8.14 1xyzA1 ALA 773 H 0.15 0.48 -0.31 -0.55 8.40 8.17 1xyzA1 ALA 773 HA 0.19 -0.04 0.38 -0.75 4.34 4.12 1xyzA1 ALA 773 HB3 0.09 0.04 -0.06 -0.04 1.41 1.43 1xyzA1 ASN 774 H 0.09 0.46 -0.19 -0.55 8.53 8.35 1xyzA1 ASN 774 HA 0.07 0.06 0.48 -0.75 4.76 4.61 1xyzA1 ASN 774 HB2 0.05 0.09 0.15 -0.04 2.88 3.14 1xyzA1 ASN 774 HB3 0.04 -0.03 0.01 -0.04 2.79 2.77 1xyzA1 ASN 774 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1xyzA1 ASN 774 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.70 1xyzA1 ASN 775 H 0.08 0.49 -0.16 -0.55 8.53 8.39 1xyzA1 ASN 775 HA 0.02 0.03 0.47 -0.75 4.76 4.53 1xyzA1 ASN 775 HB2 -0.00 0.14 0.18 -0.04 2.88 3.17 1xyzA1 ASN 775 HB3 -0.07 -0.04 -0.02 -0.04 2.79 2.63 1xyzA1 ASN 775 HD21 -0.00 0.08 0.02 -0.04 7.03 7.08 1xyzA1 ASN 775 HD22 0.01 0.01 -0.09 -0.04 7.74 7.64 1xyzA1 TYR 776 H 0.21 0.61 -0.08 -0.55 8.29 8.48 1xyzA1 TYR 776 HA 0.20 -0.01 0.38 -0.75 4.56 4.38 1xyzA1 TYR 776 HB2 0.10 0.08 0.16 -0.04 3.06 3.36 1xyzA1 TYR 776 HB3 0.15 0.02 -0.06 -0.04 2.98 3.05 1xyzA1 TYR 776 HD2 0.23 0.04 -0.09 -0.04 7.15 7.29 1xyzA1 TYR 776 HE2 0.12 0.05 -0.12 -0.04 6.85 6.85 1xyzA1 LYS 777 H 0.17 0.49 -0.25 -0.55 8.42 8.29 1xyzA1 LYS 777 HA 0.08 0.05 0.31 -0.75 4.32 4.01 1xyzA1 LYS 777 HB2 0.06 -0.00 0.05 -0.04 1.87 1.94 1xyzA1 LYS 777 HB3 0.07 0.07 0.16 -0.04 1.79 2.05 1xyzA1 LYS 777 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.24 1xyzA1 LYS 777 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1xyzA1 LYS 777 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1xyzA1 LYS 777 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1xyzA1 LYS 777 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1xyzA1 LYS 777 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.89 1xyzA1 GLU 778 H 0.09 0.56 -0.14 -0.55 8.60 8.56 1xyzA1 GLU 778 HA 0.06 0.05 0.47 -0.75 4.29 4.12 1xyzA1 GLU 778 HB2 0.04 0.06 0.14 -0.04 2.09 2.30 1xyzA1 GLU 778 HB3 0.04 -0.07 0.00 -0.04 1.99 1.92 1xyzA1 GLU 778 HG2 0.04 0.23 0.09 -0.04 2.34 2.67 1xyzA1 GLU 778 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.24 1xyzA1 LEU 779 H 0.15 0.50 -0.21 -0.55 8.37 8.27 1xyzA1 LEU 779 HA 0.21 -0.02 0.41 -0.75 4.35 4.19 1xyzA1 LEU 779 HB2 0.28 0.15 0.17 -0.04 1.64 2.21 1xyzA1 LEU 779 HB3 0.49 0.00 -0.07 -0.04 1.64 2.02 1xyzA1 LEU 779 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 1xyzA1 LEU 779 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1xyzA1 LEU 779 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.76 1xyzA1 MET 780 H 0.26 0.52 -0.13 -0.55 8.47 8.57 1xyzA1 MET 780 HA 0.10 0.01 0.47 -0.75 4.52 4.34 1xyzA1 MET 780 HB2 -0.23 -0.05 0.10 -0.04 2.15 1.93 1xyzA1 MET 780 HB3 -0.02 0.13 0.13 -0.04 2.03 2.23 1xyzA1 MET 780 HG2 -0.23 0.02 -0.04 -0.04 2.63 2.34 1xyzA1 MET 780 HG3 -0.11 0.06 -0.25 -0.04 2.56 2.21 1xyzA1 MET 780 HE3 -0.95 -0.01 -0.06 -0.04 2.10 1.04 1xyzA1 LYS 781 H 0.09 0.46 -0.18 -0.55 8.42 8.23 1xyzA1 LYS 781 HA 0.02 0.09 0.42 -0.75 4.32 4.11 1xyzA1 LYS 781 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 1xyzA1 LYS 781 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1xyzA1 LYS 781 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1xyzA1 LYS 781 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 1xyzA1 LYS 781 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1xyzA1 LYS 781 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.52 1xyzA1 LYS 781 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1xyzA1 LYS 781 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1xyzA1 ILE 782 H 0.16 0.38 -0.28 -0.55 8.25 7.95 1xyzA1 ILE 782 HA 0.10 0.02 0.46 -0.75 4.18 4.00 1xyzA1 ILE 782 HB 0.30 0.12 0.16 -0.04 1.89 2.43 1xyzA1 ILE 782 HG12 0.09 -0.04 0.00 -0.04 1.49 1.51 1xyzA1 ILE 782 HG13 0.10 0.14 0.03 -0.04 1.21 1.44 1xyzA1 ILE 782 HG23 0.24 -0.02 -0.14 -0.04 0.93 0.97 1xyzA1 ILE 782 HD13 0.08 -0.06 -0.03 -0.04 0.88 0.82 1xyzA1 CYS 783 H 0.22 0.39 -0.15 -0.55 8.50 8.41 1xyzA1 CYS 783 HA -0.10 0.00 0.42 -0.75 4.58 4.14 1xyzA1 CYS 783 HB2 0.09 -0.13 0.06 -0.04 2.97 2.94 1xyzA1 CYS 783 HB3 0.11 0.11 0.19 -0.04 2.97 3.34 1xyzA1 LEU 784 H 0.02 0.50 -0.10 -0.55 8.37 8.24 1xyzA1 LEU 784 HA -0.02 0.10 0.27 -0.75 4.35 3.94 1xyzA1 LEU 784 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 1xyzA1 LEU 784 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1xyzA1 LEU 784 HG -0.04 0.06 0.02 -0.04 1.64 1.64 1xyzA1 LEU 784 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.64 1xyzA1 LEU 784 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1xyzA1 ALA 785 H 0.03 0.29 -0.45 -0.55 8.40 7.72 1xyzA1 ALA 785 HA 0.01 0.09 0.63 -0.75 4.34 4.32 1xyzA1 ALA 785 HB3 0.03 -0.04 0.09 -0.04 1.41 1.45 1xyzA1 ASN 786 H 0.00 0.52 -0.21 -0.55 8.53 8.30 1xyzA1 ASN 786 HA 0.01 0.15 1.00 -0.75 4.76 5.16 1xyzA1 ASN 786 HB2 -0.01 0.15 0.19 -0.04 2.88 3.17 1xyzA1 ASN 786 HB3 0.00 -0.16 0.00 -0.04 2.79 2.59 1xyzA1 ASN 786 HD21 0.07 -0.14 -0.01 -0.04 7.03 6.90 1xyzA1 ASN 786 HD22 0.06 0.46 0.05 -0.04 7.74 8.27 1xyzA1 PRO 787 HA -0.01 0.19 0.36 -0.51 4.44 4.47 1xyzA1 PRO 787 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.19 1xyzA1 PRO 787 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1xyzA1 PRO 787 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 1xyzA1 PRO 787 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1xyzA1 PRO 787 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1xyzA1 PRO 787 HD3 0.01 0.32 0.24 -0.04 3.65 4.18 1xyzA1 ASN 788 H -0.01 0.06 -0.28 -0.55 8.53 7.76 1xyzA1 ASN 788 HA -0.01 0.19 0.79 -0.75 4.76 4.98 1xyzA1 ASN 788 HB2 -0.01 0.01 0.19 -0.04 2.88 3.03 1xyzA1 ASN 788 HB3 0.00 -0.00 0.05 -0.04 2.79 2.80 1xyzA1 ASN 788 HD21 0.07 0.11 0.04 -0.04 7.03 7.21 1xyzA1 ASN 788 HD22 0.03 0.45 0.11 -0.04 7.74 8.29 1xyzA1 CYS 789 H -0.05 0.60 -0.32 -0.55 8.50 8.18 1xyzA1 CYS 789 HA -0.14 0.33 1.02 -0.75 4.58 5.04 1xyzA1 CYS 789 HB2 -0.17 -0.11 -0.05 -0.04 2.97 2.60 1xyzA1 CYS 789 HB3 -0.14 0.19 0.23 -0.04 2.97 3.21 1xyzA1 ASN 790 H -0.07 0.11 0.11 -0.55 8.53 8.14 1xyzA1 ASN 790 HA -0.05 0.27 0.91 -0.75 4.76 5.13 1xyzA1 ASN 790 HB2 -0.02 -0.09 0.04 -0.04 2.88 2.78 1xyzA1 ASN 790 HB3 -0.02 0.19 0.29 -0.04 2.79 3.21 1xyzA1 ASN 790 HD21 -0.02 0.47 -0.04 -0.04 7.03 7.40 1xyzA1 ASN 790 HD22 -0.01 -0.13 -0.13 -0.04 7.74 7.42 1xyzA1 THR 791 H -0.10 0.19 0.13 -0.55 8.28 7.95 1xyzA1 THR 791 HA 0.02 0.23 0.92 -0.75 4.39 4.81 1xyzA1 THR 791 HB -0.08 -0.12 0.15 -0.04 4.32 4.23 1xyzA1 THR 791 HG23 -0.07 -0.00 -0.22 -0.04 1.22 0.89 1xyzA1 PHE 792 H 0.18 0.69 0.15 -0.55 8.34 8.81 1xyzA1 PHE 792 HA 0.13 0.06 0.82 -0.75 4.62 4.88 1xyzA1 PHE 792 HB2 0.03 0.06 -0.14 -0.04 3.15 3.07 1xyzA1 PHE 792 HB3 0.08 0.02 0.20 -0.04 3.06 3.32 1xyzA1 PHE 792 HD2 0.20 0.01 -0.08 -0.04 7.28 7.36 1xyzA1 PHE 792 HE2 0.28 -0.05 -0.22 -0.04 7.38 7.35 1xyzA1 PHE 792 HZ 0.35 -0.02 -0.05 -0.04 7.32 7.56 1xyzA1 VAL 793 H -0.01 0.71 0.10 -0.55 8.24 8.50 1xyzA1 VAL 793 HA 0.09 0.15 0.91 -0.75 4.13 4.53 1xyzA1 VAL 793 HB -0.00 0.04 -0.02 -0.04 2.12 2.10 1xyzA1 VAL 793 HG13 0.05 -0.03 -0.51 -0.04 0.97 0.44 1xyzA1 VAL 793 HG23 -0.01 -0.03 -0.34 -0.04 0.95 0.54 1xyzA1 MET 794 H 0.08 0.65 0.25 -0.55 8.47 8.91 1xyzA1 MET 794 HA 0.11 0.07 0.74 -0.75 4.52 4.69 1xyzA1 MET 794 HB2 0.17 0.05 0.19 -0.04 2.15 2.52 1xyzA1 MET 794 HB3 0.24 0.06 0.08 -0.04 2.03 2.37 1xyzA1 MET 794 HG2 0.31 -0.02 -0.08 -0.04 2.63 2.79 1xyzA1 MET 794 HG3 0.19 -0.04 -0.21 -0.04 2.56 2.47 1xyzA1 MET 794 HE3 0.42 0.02 0.01 -0.04 2.10 2.50 1xyzA1 TRP 795 H 0.34 0.72 -0.09 -0.55 7.97 8.40 1xyzA1 TRP 795 HA -0.04 0.03 0.63 -0.75 4.62 4.48 1xyzA1 TRP 795 HB2 0.05 0.19 -0.12 -0.04 3.23 3.30 1xyzA1 TRP 795 HB3 0.20 -0.08 0.14 -0.04 3.23 3.45 1xyzA1 TRP 795 HD1 -0.40 -0.13 0.01 -0.04 7.22 6.67 1xyzA1 TRP 795 HE1 -0.56 -0.03 -0.04 -0.04 10.20 9.53 1xyzA1 TRP 795 HE3 -0.18 0.09 -0.18 -0.04 7.59 7.28 1xyzA1 TRP 795 HZ2 -0.28 0.10 -0.01 -0.04 7.44 7.21 1xyzA1 TRP 795 HZ3 -0.36 0.08 -0.17 -0.04 7.13 6.65 1xyzA1 TRP 795 HH2 -0.71 0.08 -0.13 -0.04 7.19 6.39 1xyzA1 GLY 796 H -0.02 0.41 -0.12 -0.55 8.43 8.15 1xyzA1 GLY 796 HA2 -0.07 0.09 0.35 -0.51 4.01 3.87 1xyzA1 GLY 796 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 1xyzA1 PHE 797 H -0.26 0.00 0.20 -0.55 8.34 7.74 1xyzA1 PHE 797 HA 0.19 0.16 0.72 -0.75 4.62 4.93 1xyzA1 PHE 797 HB2 0.49 -0.01 0.09 -0.04 3.15 3.68 1xyzA1 PHE 797 HB3 0.11 0.14 -0.08 -0.04 3.06 3.19 1xyzA1 PHE 797 HD2 -0.17 -0.00 -0.17 -0.04 7.28 6.90 1xyzA1 PHE 797 HE2 -0.38 0.01 -0.02 -0.04 7.38 6.95 1xyzA1 PHE 797 HZ -1.05 0.13 0.07 -0.04 7.32 6.43 1xyzA1 THR 798 H -0.25 0.09 0.20 -0.55 8.28 7.77 1xyzA1 THR 798 HA 0.08 0.36 1.01 -0.75 4.39 5.09 1xyzA1 THR 798 HB -0.14 0.10 -0.05 -0.04 4.32 4.19 1xyzA1 THR 798 HG23 -0.21 -0.04 0.06 -0.04 1.22 0.99 1xyzA1 ASP 799 H -0.03 0.75 0.09 -0.55 8.40 8.65 1xyzA1 ASP 799 HA 0.02 0.05 0.31 -0.75 4.63 4.26 1xyzA1 ASP 799 HB2 -0.05 -0.13 0.01 -0.04 2.71 2.50 1xyzA1 ASP 799 HB3 -0.00 -0.00 0.06 -0.04 2.70 2.72 1xyzA1 LYS 800 H -0.26 0.02 -0.67 -0.55 8.42 6.96 1xyzA1 LYS 800 HA -0.24 0.07 0.45 -0.75 4.32 3.85 1xyzA1 LYS 800 HB2 -0.48 0.00 0.12 -0.04 1.87 1.46 1xyzA1 LYS 800 HB3 -0.80 -0.04 -0.01 -0.04 1.79 0.90 1xyzA1 LYS 800 HG2 -1.09 -0.02 -0.09 -0.04 1.46 0.22 1xyzA1 LYS 800 HG3 -0.36 0.01 0.10 -0.04 1.46 1.17 1xyzA1 LYS 800 HD2 -0.29 0.23 0.08 -0.04 1.69 1.66 1xyzA1 LYS 800 HD3 -0.40 -0.08 -0.01 -0.04 1.68 1.15 1xyzA1 LYS 800 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1xyzA1 LYS 800 HE3 -0.10 0.01 0.03 -0.04 2.99 2.89 1xyzA1 TYR 801 H -0.12 0.39 -0.21 -0.55 8.29 7.81 1xyzA1 TYR 801 HA 0.02 0.18 0.89 -0.75 4.56 4.90 1xyzA1 TYR 801 HB2 -0.05 -0.05 0.18 -0.04 3.06 3.11 1xyzA1 TYR 801 HB3 -0.04 -0.04 0.03 -0.04 2.98 2.89 1xyzA1 TYR 801 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 1xyzA1 TYR 801 HE2 0.05 0.02 -0.04 -0.04 6.85 6.83 1xyzA1 THR 802 H 0.17 0.33 0.09 -0.55 8.28 8.31 1xyzA1 THR 802 HA 0.28 0.14 0.60 -0.75 4.39 4.66 1xyzA1 THR 802 HB 0.19 0.18 -0.08 -0.04 4.32 4.56 1xyzA1 THR 802 HG23 0.10 0.02 -0.10 -0.04 1.22 1.20 1xyzA1 TRP 803 H 0.79 0.24 0.11 -0.55 7.97 8.57 1xyzA1 TRP 803 HA 0.11 0.13 0.52 -0.75 4.62 4.62 1xyzA1 TRP 803 HB2 0.13 0.03 0.07 -0.04 3.23 3.42 1xyzA1 TRP 803 HB3 0.22 0.01 0.07 -0.04 3.23 3.48 1xyzA1 TRP 803 HD1 0.34 -0.06 0.08 -0.04 7.22 7.54 1xyzA1 TRP 803 HE1 0.17 0.07 -0.05 -0.04 10.20 10.35 1xyzA1 TRP 803 HE3 0.03 -0.00 -0.06 -0.04 7.59 7.51 1xyzA1 TRP 803 HZ2 -1.60 0.01 -0.06 -0.04 7.44 5.74 1xyzA1 TRP 803 HZ3 -0.13 0.01 -0.05 -0.04 7.13 6.92 1xyzA1 TRP 803 HH2 -0.38 -0.02 -0.06 -0.04 7.19 6.68 1xyzA1 ILE 804 H 0.04 0.03 -0.35 -0.55 8.25 7.43 1xyzA1 ILE 804 HA -0.66 0.04 0.25 -0.75 4.18 3.05 1xyzA1 ILE 804 HB 0.01 -0.01 -0.02 -0.04 1.89 1.84 1xyzA1 ILE 804 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1xyzA1 ILE 804 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 1xyzA1 ILE 804 HG23 0.00 0.04 -0.32 -0.04 0.93 0.62 1xyzA1 ILE 804 HD13 -0.42 0.01 -0.09 -0.04 0.88 0.35 1xyzA1 PRO 805 HA 0.05 0.23 0.35 -0.51 4.44 4.56 1xyzA1 PRO 805 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 1xyzA1 PRO 805 HB3 0.03 0.01 0.11 -0.04 2.02 2.14 1xyzA1 PRO 805 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1xyzA1 PRO 805 HG3 0.05 0.13 0.19 -0.04 2.03 2.37 1xyzA1 PRO 805 HD2 0.06 0.27 -0.11 -0.04 3.68 3.86 1xyzA1 PRO 805 HD3 0.04 -0.05 0.03 -0.04 3.65 3.63 1xyzA1 GLY 806 H -0.02 0.19 -0.38 -0.55 8.43 7.68 1xyzA1 GLY 806 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 1xyzA1 GLY 806 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 1xyzA1 THR 807 H -0.28 0.29 -0.20 -0.55 8.28 7.54 1xyzA1 THR 807 HA -0.33 0.18 0.96 -0.75 4.39 4.45 1xyzA1 THR 807 HB -1.14 0.01 0.03 -0.04 4.32 3.19 1xyzA1 THR 807 HG23 -1.07 -0.02 -0.05 -0.04 1.22 0.04 1xyzA1 PHE 808 H -0.16 0.63 -0.06 -0.55 8.34 8.20 1xyzA1 PHE 808 HA -0.09 0.20 0.86 -0.75 4.62 4.83 1xyzA1 PHE 808 HB2 -0.17 -0.05 0.07 -0.04 3.15 2.96 1xyzA1 PHE 808 HB3 -0.21 -0.01 0.00 -0.04 3.06 2.81 1xyzA1 PHE 808 HD2 -0.41 0.04 -0.03 -0.04 7.28 6.83 1xyzA1 PHE 808 HE2 -0.67 -0.03 -0.08 -0.04 7.38 6.55 1xyzA1 PHE 808 HZ -0.30 -0.05 -0.07 -0.04 7.32 6.86 1xyzA1 PRO 809 HA 0.05 0.09 0.65 -0.51 4.44 4.72 1xyzA1 PRO 809 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 1xyzA1 PRO 809 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 1xyzA1 PRO 809 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 1xyzA1 PRO 809 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1xyzA1 PRO 809 HD2 -0.04 0.15 -0.02 -0.04 3.68 3.73 1xyzA1 PRO 809 HD3 -0.07 0.19 -0.38 -0.04 3.65 3.35 1xyzA1 GLY 810 H 0.03 0.15 0.23 -0.55 8.43 8.30 1xyzA1 GLY 810 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.79 1xyzA1 GLY 810 HA3 -0.06 0.19 0.76 -0.51 4.01 4.39 1xyzA1 TYR 811 H 0.19 0.50 -0.03 -0.55 8.29 8.39 1xyzA1 TYR 811 HA 0.01 0.20 0.83 -0.75 4.56 4.84 1xyzA1 TYR 811 HB2 0.02 0.19 -0.08 -0.04 3.06 3.15 1xyzA1 TYR 811 HB3 -0.04 -0.11 -0.15 -0.04 2.98 2.63 1xyzA1 TYR 811 HD2 0.00 0.04 -0.50 -0.04 7.15 6.65 1xyzA1 TYR 811 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 1xyzA1 GLY 812 H 0.14 0.46 0.24 -0.55 8.43 8.73 1xyzA1 GLY 812 HA2 0.09 0.02 0.38 -0.51 4.01 3.99 1xyzA1 GLY 812 HA3 0.07 0.06 0.37 -0.51 4.01 4.01 1xyzA1 ASN 813 H 0.08 0.15 0.14 -0.55 8.53 8.36 1xyzA1 ASN 813 HA 0.06 -0.04 0.31 -0.75 4.76 4.34 1xyzA1 ASN 813 HB2 0.23 0.10 -0.09 -0.04 2.88 3.08 1xyzA1 ASN 813 HB3 0.13 -0.00 0.13 -0.04 2.79 3.01 1xyzA1 ASN 813 HD21 0.10 0.03 0.03 -0.04 7.03 7.15 1xyzA1 ASN 813 HD22 0.08 -0.06 0.07 -0.04 7.74 7.79 1xyzA1 PRO 814 HA 0.14 0.49 0.41 -0.51 4.44 4.97 1xyzA1 PRO 814 HB2 0.21 0.02 -0.11 -0.04 2.28 2.35 1xyzA1 PRO 814 HB3 0.12 -0.01 -0.28 -0.04 2.02 1.81 1xyzA1 PRO 814 HG2 0.16 -0.00 -0.09 -0.04 2.03 2.06 1xyzA1 PRO 814 HG3 0.10 0.00 -0.24 -0.04 2.03 1.85 1xyzA1 PRO 814 HD2 0.11 0.10 -0.00 -0.04 3.68 3.85 1xyzA1 PRO 814 HD3 0.09 -0.03 0.01 -0.04 3.65 3.68 1xyzA1 LEU 815 H 0.08 0.01 -0.30 -0.55 8.37 7.62 1xyzA1 LEU 815 HA 0.22 0.27 0.67 -0.75 4.35 4.76 1xyzA1 LEU 815 HB2 0.11 -0.07 -0.48 -0.04 1.64 1.16 1xyzA1 LEU 815 HB3 0.19 -0.04 -0.31 -0.04 1.64 1.44 1xyzA1 LEU 815 HG 0.18 -0.17 -0.39 -0.04 1.64 1.21 1xyzA1 LEU 815 HD13 0.13 -0.01 -0.34 -0.04 0.93 0.67 1xyzA1 LEU 815 HD23 0.28 0.12 -0.37 -0.04 0.89 0.88 1xyzA1 ILE 816 H 0.15 0.21 0.06 -0.55 8.25 8.12 1xyzA1 ILE 816 HA -0.11 0.15 0.66 -0.75 4.18 4.12 1xyzA1 ILE 816 HB -0.06 -0.10 0.07 -0.04 1.89 1.75 1xyzA1 ILE 816 HG12 0.33 0.01 0.12 -0.04 1.49 1.91 1xyzA1 ILE 816 HG13 0.22 0.02 -0.15 -0.04 1.21 1.26 1xyzA1 ILE 816 HG23 -0.39 0.02 -0.12 -0.04 0.93 0.40 1xyzA1 ILE 816 HD13 0.27 0.02 -0.01 -0.04 0.88 1.12 1xyzA1 TYR 817 H 0.24 0.36 0.09 -0.55 8.29 8.43 1xyzA1 TYR 817 HA 0.00 0.15 0.84 -0.75 4.56 4.81 1xyzA1 TYR 817 HB2 0.16 0.04 0.14 -0.04 3.06 3.36 1xyzA1 TYR 817 HB3 0.06 -0.04 -0.08 -0.04 2.98 2.88 1xyzA1 TYR 817 HD2 0.22 0.07 -0.31 -0.04 7.15 7.08 1xyzA1 TYR 817 HE2 0.00 0.05 -0.03 -0.04 6.85 6.83 1xyzA1 ASP 818 H 0.06 0.67 0.16 -0.55 8.40 8.75 1xyzA1 ASP 818 HA -0.04 0.13 0.57 -0.75 4.63 4.53 1xyzA1 ASP 818 HB2 0.04 -0.04 0.18 -0.04 2.71 2.85 1xyzA1 ASP 818 HB3 0.01 0.13 0.06 -0.04 2.70 2.86 1xyzA1 SER 819 H -0.05 0.24 0.13 -0.55 8.46 8.23 1xyzA1 SER 819 HA -0.28 -0.03 0.45 -0.75 4.49 3.87 1xyzA1 SER 819 HB2 -0.06 0.04 0.02 -0.04 3.95 3.92 1xyzA1 SER 819 HB3 -0.13 0.09 0.07 -0.04 3.93 3.92 1xyzA1 ASN 820 H -0.05 0.00 -0.35 -0.55 8.53 7.58 1xyzA1 ASN 820 HA -0.00 0.25 0.80 -0.75 4.76 5.06 1xyzA1 ASN 820 HB2 0.04 -0.05 -0.01 -0.04 2.88 2.82 1xyzA1 ASN 820 HB3 0.06 0.09 0.13 -0.04 2.79 3.03 1xyzA1 ASN 820 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 1xyzA1 ASN 820 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 1xyzA1 TYR 821 H -0.24 0.30 -0.41 -0.55 8.29 7.39 1xyzA1 TYR 821 HA 0.13 0.04 0.17 -0.75 4.56 4.15 1xyzA1 TYR 821 HB2 0.03 0.20 -0.10 -0.04 3.06 3.16 1xyzA1 TYR 821 HB3 -0.01 0.03 0.12 -0.04 2.98 3.09 1xyzA1 TYR 821 HD2 -0.03 0.06 -0.20 -0.04 7.15 6.94 1xyzA1 TYR 821 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.79 1xyzA1 ASN 822 H 0.11 -0.13 -0.27 -0.55 8.53 7.68 1xyzA1 ASN 822 HA 0.11 0.25 0.66 -0.75 4.76 5.03 1xyzA1 ASN 822 HB2 0.06 -0.18 0.01 -0.04 2.88 2.73 1xyzA1 ASN 822 HB3 0.04 0.16 -0.02 -0.04 2.79 2.93 1xyzA1 ASN 822 HD21 0.05 0.06 -0.05 -0.04 7.03 7.05 1xyzA1 ASN 822 HD22 0.06 -0.13 -0.04 -0.04 7.74 7.59 1xyzA1 PRO 823 HA -0.58 0.06 0.60 -0.51 4.44 4.01 1xyzA1 PRO 823 HB2 -0.26 0.03 0.07 -0.04 2.28 2.08 1xyzA1 PRO 823 HB3 -0.96 0.03 0.15 -0.04 2.02 1.20 1xyzA1 PRO 823 HG2 -0.22 0.05 0.11 -0.04 2.03 1.93 1xyzA1 PRO 823 HG3 -0.26 0.08 0.11 -0.04 2.03 1.92 1xyzA1 PRO 823 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1xyzA1 PRO 823 HD3 0.04 0.22 0.33 -0.04 3.65 4.20 1xyzA1 LYS 824 H -0.20 0.62 0.37 -0.55 8.42 8.65 1xyzA1 LYS 824 HA -0.03 0.16 0.67 -0.75 4.32 4.37 1xyzA1 LYS 824 HB2 -0.17 0.05 0.04 -0.04 1.87 1.75 1xyzA1 LYS 824 HB3 -0.23 -0.00 0.13 -0.04 1.79 1.64 1xyzA1 LYS 824 HG2 -0.24 0.00 -0.03 -0.04 1.46 1.15 1xyzA1 LYS 824 HG3 -0.12 -0.05 -0.16 -0.04 1.46 1.09 1xyzA1 LYS 824 HD2 -0.27 -0.17 -0.28 -0.04 1.69 0.93 1xyzA1 LYS 824 HD3 -0.19 0.07 -0.45 -0.04 1.68 1.07 1xyzA1 LYS 824 HE2 -0.59 -0.02 -0.01 -0.04 2.99 2.33 1xyzA1 LYS 824 HE3 -1.97 -0.06 -0.02 -0.04 2.99 0.89 1xyzA1 PRO 825 HA 0.04 0.10 0.38 -0.51 4.44 4.45 1xyzA1 PRO 825 HB2 0.09 0.11 0.04 -0.04 2.28 2.48 1xyzA1 PRO 825 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1xyzA1 PRO 825 HG2 0.18 0.03 -0.05 -0.04 2.03 2.15 1xyzA1 PRO 825 HG3 0.10 0.08 0.05 -0.04 2.03 2.21 1xyzA1 PRO 825 HD2 0.07 0.10 0.18 -0.04 3.68 3.99 1xyzA1 PRO 825 HD3 0.12 0.14 0.19 -0.04 3.65 4.07 1xyzA1 ALA 826 H -0.01 0.13 -0.30 -0.55 8.40 7.67 1xyzA1 ALA 826 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1xyzA1 ALA 826 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 1xyzA1 TYR 827 H 0.01 0.34 -0.19 -0.55 8.29 7.91 1xyzA1 TYR 827 HA -0.15 0.04 0.44 -0.75 4.56 4.14 1xyzA1 TYR 827 HB2 -0.36 0.06 0.19 -0.04 3.06 2.91 1xyzA1 TYR 827 HB3 -0.22 0.12 0.18 -0.04 2.98 3.01 1xyzA1 TYR 827 HD2 -0.18 -0.02 -0.09 -0.04 7.15 6.82 1xyzA1 TYR 827 HE2 -0.04 0.02 0.00 -0.04 6.85 6.79 1xyzA1 ASN 828 H 0.09 0.26 -0.10 -0.55 8.53 8.23 1xyzA1 ASN 828 HA -0.07 0.08 0.43 -0.75 4.76 4.45 1xyzA1 ASN 828 HB2 0.03 0.08 0.09 -0.04 2.88 3.03 1xyzA1 ASN 828 HB3 -0.00 0.00 -0.00 -0.04 2.79 2.75 1xyzA1 ASN 828 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1xyzA1 ASN 828 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 1xyzA1 ALA 829 H -0.02 0.41 -0.19 -0.55 8.40 8.06 1xyzA1 ALA 829 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1xyzA1 ALA 829 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1xyzA1 ILE 830 H -0.10 0.54 -0.13 -0.55 8.25 8.01 1xyzA1 ILE 830 HA -0.08 0.04 0.40 -0.75 4.18 3.78 1xyzA1 ILE 830 HB -0.20 0.09 0.15 -0.04 1.89 1.89 1xyzA1 ILE 830 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 1xyzA1 ILE 830 HG13 -0.02 0.11 0.02 -0.04 1.21 1.28 1xyzA1 ILE 830 HG23 -0.20 -0.00 -0.11 -0.04 0.93 0.57 1xyzA1 ILE 830 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1xyzA1 LYS 831 H -0.27 0.41 -0.13 -0.55 8.42 7.89 1xyzA1 LYS 831 HA -0.27 0.04 0.38 -0.75 4.32 3.71 1xyzA1 LYS 831 HB2 -0.41 0.04 0.14 -0.04 1.87 1.60 1xyzA1 LYS 831 HB3 -0.23 0.05 0.13 -0.04 1.79 1.70 1xyzA1 LYS 831 HG2 -0.52 0.00 -0.06 -0.04 1.46 0.84 1xyzA1 LYS 831 HG3 -0.31 -0.01 0.00 -0.04 1.46 1.10 1xyzA1 LYS 831 HD2 -0.08 -0.07 -0.01 -0.04 1.69 1.49 1xyzA1 LYS 831 HD3 -0.00 0.06 -0.02 -0.04 1.68 1.67 1xyzA1 LYS 831 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.80 1xyzA1 LYS 831 HE3 -0.45 -0.07 -0.01 -0.04 2.99 2.41 1xyzA1 GLU 832 H -0.14 0.52 -0.21 -0.55 8.60 8.23 1xyzA1 GLU 832 HA -0.15 0.01 0.34 -0.75 4.29 3.73 1xyzA1 GLU 832 HB2 -0.06 0.09 0.16 -0.04 2.09 2.23 1xyzA1 GLU 832 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.80 1xyzA1 GLU 832 HG2 -0.07 -0.03 0.01 -0.04 2.34 2.21 1xyzA1 GLU 832 HG3 -0.09 0.06 0.04 -0.04 2.34 2.31 1xyzA1 ALA 833 H -0.09 0.44 -0.12 -0.55 8.40 8.08 1xyzA1 ALA 833 HA -0.05 -0.01 0.47 -0.75 4.34 3.99 1xyzA1 ALA 833 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 1xyzA1 LEU 834 H -0.14 0.42 -0.26 -0.55 8.37 7.84 1xyzA1 LEU 834 HA -0.07 0.06 0.39 -0.75 4.35 3.98 1xyzA1 LEU 834 HB2 -0.16 0.08 0.06 -0.04 1.64 1.59 1xyzA1 LEU 834 HB3 -0.01 -0.00 -0.13 -0.04 1.64 1.46 1xyzA1 LEU 834 HG -0.15 0.04 -0.04 -0.04 1.64 1.45 1xyzA1 LEU 834 HD13 -0.09 -0.06 -0.12 -0.04 0.93 0.62 1xyzA1 LEU 834 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.67 1xyzA1 MET 835 H -0.17 0.27 -0.42 -0.55 8.47 7.61 1xyzA1 MET 835 HA -0.08 0.13 0.50 -0.75 4.52 4.31 1xyzA1 MET 835 HB2 -0.17 0.07 0.10 -0.04 2.15 2.10 1xyzA1 MET 835 HB3 -0.12 -0.09 0.05 -0.04 2.03 1.83 1xyzA1 MET 835 HG2 -0.39 -0.02 -0.05 -0.04 2.63 2.13 1xyzA1 MET 835 HG3 -0.60 0.15 -0.06 -0.04 2.56 2.00 1xyzA1 MET 835 HE3 -0.15 -0.02 -0.09 -0.04 2.10 1.80