============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 10 0.840 11.659 27.384 83.701 -99.200 -91.000 PHE 12 1.000 12.038 25.245 78.614 -99.200 -91.000 PHE 23 1.000 27.724 24.093 75.404 -99.200 -91.000 TYR 44 0.840 22.318 30.169 78.914 -99.200 -91.000 HIS 45 0.900 20.650 32.568 82.589 -99.200 -91.000 TYR 47 0.840 25.228 32.650 75.401 -99.200 -91.000 PHE 52 1.000 20.428 28.788 69.274 -99.200 -91.000 PHE 56 1.000 14.670 26.711 67.524 -99.200 -91.000 TYR 60 0.840 10.257 25.847 63.950 -99.200 -91.000 PHE 63 1.000 15.307 21.358 65.581 -99.200 -91.000 PHE 77 1.000 6.507 35.542 79.105 -99.200 -91.000 PHE 106 1.000 15.040 33.347 89.278 -99.200 -91.000 TYR 110 0.840 16.675 31.720 84.587 -99.200 -91.000 HIS 124 0.900 13.992 38.724 65.178 -99.200 -91.000 TRP 125 1.040 7.310 31.281 64.516 -99.200 -91.000 TRP6 125 1.020 6.536 29.932 66.297 -99.200 -91.000 HIS 128 0.900 11.882 39.462 59.370 -99.200 -91.000 HIS 129 0.900 11.582 32.692 60.015 -99.200 -91.000 PHE 130 1.000 1.462 36.026 59.412 -99.200 -91.000 TYR 131 0.840 7.364 29.303 56.374 -99.200 -91.000 PHE 133 1.000 2.885 32.271 63.668 -99.200 -91.000 TYR 138 0.840 -5.496 25.683 68.460 -99.200 -91.000 PHE 146 1.000 3.171 33.716 75.281 -99.200 -91.000 TRP 158 1.040 9.302 44.695 75.378 -99.200 -91.000 TRP6 158 1.020 11.052 45.774 74.222 -99.200 -91.000 HIS 173 0.900 11.419 47.302 51.264 -99.200 -91.000 PHE 177 1.000 18.597 53.537 44.796 -99.200 -91.000 TRP 186 1.040 15.048 55.021 24.960 -99.200 -91.000 TRP6 186 1.020 13.606 53.148 24.832 -99.200 -91.000 HIS 187 0.900 21.351 50.862 18.239 -99.200 -91.000 HIS 193 0.900 7.464 54.099 17.676 -99.200 -91.000 PHE 197 1.000 11.010 48.049 22.860 -99.200 -91.000 HIS 203 0.900 22.952 51.826 24.115 -99.200 -91.000 TYR 219 0.840 20.114 36.833 45.116 -99.200 -91.000 TRP 232 1.040 16.651 23.093 44.860 -99.200 -91.000 TRP6 232 1.020 17.796 23.104 46.928 -99.200 -91.000 HIS 250 0.900 15.026 36.290 33.333 -99.200 -91.000 TRP 257 1.040 15.683 36.153 22.732 -99.200 -91.000 TRP6 257 1.020 16.857 38.152 23.184 -99.200 -91.000 PHE 258 1.000 21.728 36.616 25.815 -99.200 -91.000 PHE 285 1.000 23.703 40.900 31.765 -99.200 -91.000 PHE 291 1.000 29.597 38.569 40.210 -99.200 -91.000 TYR 307 0.840 33.247 24.626 22.643 -99.200 -91.000 HIS 311 0.900 34.547 28.649 8.870 -99.200 -91.000 PHE 313 1.000 32.234 32.097 19.336 -99.200 -91.000 HIS 328 0.900 34.802 28.769 29.952 -99.200 -91.000 HIS 334 0.900 35.066 21.430 41.205 -99.200 -91.000 TYR 335 0.840 30.395 27.994 39.037 -99.200 -91.000 TYR 338 0.840 30.091 33.305 41.428 -99.200 -91.000 PHE 352 1.000 25.124 29.665 38.843 -99.200 -91.000 PHE 353 1.000 19.279 31.421 45.080 -99.200 -91.000 TYR 356 0.840 24.770 31.565 47.355 -99.200 -91.000 HIS 374 0.900 27.146 8.916 77.253 -99.200 -91.000 PHE 381 1.000 21.138 24.983 66.239 -99.200 -91.000 TYR 397 0.840 26.541 38.579 48.307 -99.200 -91.000 TYR 402 0.840 21.910 45.730 40.614 -99.200 -91.000 PHE 413 1.000 12.062 42.063 23.621 -99.200 -91.000 PHE 414 1.000 15.304 41.933 27.309 -99.200 -91.000 PHE 428 1.000 14.537 26.486 21.188 -99.200 -91.000 TYR 431 0.840 15.064 25.683 15.046 -99.200 -91.000 PHE 433 1.000 24.570 19.776 17.210 -99.200 -91.000 PHE 450 1.000 23.369 29.731 5.132 -99.200 -91.000 TYR 454 0.840 19.466 40.712 12.150 -99.200 -91.000 TYR 456 0.840 17.702 45.860 12.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvwS1 GLN 566 HA 0.02 -0.00 0.15 -0.75 4.36 3.78 1nvwS1 GLN 566 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1nvwS1 GLN 566 HB3 0.01 -0.14 0.11 -0.04 2.02 1.96 1nvwS1 GLN 566 HG2 0.04 0.08 0.03 -0.04 2.40 2.51 1nvwS1 GLN 566 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1nvwS1 GLN 566 HE21 0.04 -0.01 0.03 -0.04 6.97 6.98 1nvwS1 GLN 566 HE22 0.04 0.09 0.05 -0.04 7.69 7.83 1nvwS1 MET 567 H 0.02 0.18 0.01 -0.55 8.47 8.13 1nvwS1 MET 567 HA 0.02 -0.02 0.44 -0.75 4.52 4.21 1nvwS1 MET 567 HB2 0.06 0.19 -0.09 -0.04 2.15 2.26 1nvwS1 MET 567 HB3 0.06 -0.03 -0.07 -0.04 2.03 1.95 1nvwS1 MET 567 HG2 0.13 0.04 -0.36 -0.04 2.63 2.40 1nvwS1 MET 567 HG3 0.14 -0.07 -0.02 -0.04 2.56 2.58 1nvwS1 MET 567 HE3 0.07 0.02 -0.16 -0.04 2.10 2.00 1nvwS1 ARG 568 H -0.05 0.09 0.09 -0.55 8.46 8.04 1nvwS1 ARG 568 HA -0.07 0.09 0.73 -0.75 4.34 4.35 1nvwS1 ARG 568 HB2 -0.16 -0.05 0.13 -0.04 1.90 1.77 1nvwS1 ARG 568 HB3 -0.13 0.11 0.01 -0.04 1.80 1.76 1nvwS1 ARG 568 HG2 -0.05 0.04 -0.04 -0.04 1.67 1.58 1nvwS1 ARG 568 HG3 -0.06 -0.06 0.01 -0.04 1.67 1.52 1nvwS1 ARG 568 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.06 1nvwS1 ARG 568 HD3 -0.07 0.04 -0.00 -0.04 3.22 3.14 1nvwS1 LEU 569 H -0.09 0.09 0.20 -0.55 8.37 8.03 1nvwS1 LEU 569 HA -0.22 0.12 0.52 -0.75 4.35 4.02 1nvwS1 LEU 569 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1nvwS1 LEU 569 HB3 -0.12 0.08 0.11 -0.04 1.64 1.67 1nvwS1 LEU 569 HG -0.04 0.05 0.05 -0.04 1.64 1.66 1nvwS1 LEU 569 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.37 1nvwS1 LEU 569 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.92 1nvwS1 PRO 570 HA -0.17 0.02 0.37 -0.51 4.44 4.15 1nvwS1 PRO 570 HB2 0.04 0.03 -0.08 -0.04 2.28 2.22 1nvwS1 PRO 570 HB3 -0.11 0.02 0.07 -0.04 2.02 1.96 1nvwS1 PRO 570 HG2 -0.31 0.07 0.03 -0.04 2.03 1.78 1nvwS1 PRO 570 HG3 -0.20 0.14 0.04 -0.04 2.03 1.97 1nvwS1 PRO 570 HD2 -0.07 0.11 0.10 -0.04 3.68 3.78 1nvwS1 PRO 570 HD3 -0.22 0.12 0.18 -0.04 3.65 3.69 1nvwS1 SER 571 H -0.04 0.11 0.11 -0.55 8.46 8.09 1nvwS1 SER 571 HA -0.01 0.13 0.49 -0.75 4.49 4.35 1nvwS1 SER 571 HB2 -0.03 0.09 0.11 -0.04 3.95 4.08 1nvwS1 SER 571 HB3 -0.01 0.03 0.14 -0.04 3.93 4.05 1nvwS1 ALA 572 H 0.01 0.20 0.13 -0.55 8.40 8.19 1nvwS1 ALA 572 HA 0.03 0.32 0.28 -0.75 4.34 4.22 1nvwS1 ALA 572 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1nvwS1 ASP 573 H 0.01 -0.04 -0.72 -0.55 8.40 7.10 1nvwS1 ASP 573 HA -0.01 0.19 0.64 -0.75 4.63 4.71 1nvwS1 ASP 573 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.61 1nvwS1 ASP 573 HB3 -0.00 0.04 0.03 -0.04 2.70 2.73 1nvwS1 VAL 574 H 0.05 0.39 -0.16 -0.55 8.24 7.97 1nvwS1 VAL 574 HA 0.04 0.20 0.85 -0.75 4.13 4.47 1nvwS1 VAL 574 HB 0.06 0.05 0.11 -0.04 2.12 2.30 1nvwS1 VAL 574 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 1nvwS1 VAL 574 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.91 1nvwS1 TYR 575 H 0.10 0.15 -0.24 -0.55 8.29 7.75 1nvwS1 TYR 575 HA 0.05 0.16 0.63 -0.75 4.56 4.65 1nvwS1 TYR 575 HB2 0.05 0.04 -0.25 -0.04 3.06 2.86 1nvwS1 TYR 575 HB3 0.04 -0.01 -0.07 -0.04 2.98 2.90 1nvwS1 TYR 575 HD2 0.13 0.05 -0.09 -0.04 7.15 7.21 1nvwS1 TYR 575 HE2 0.25 0.20 -0.17 -0.04 6.85 7.09 1nvwS1 ARG 576 H -0.25 0.22 -0.04 -0.55 8.46 7.83 1nvwS1 ARG 576 HA -0.18 0.15 0.41 -0.75 4.34 3.96 1nvwS1 ARG 576 HB2 -0.67 0.01 -0.08 -0.04 1.90 1.12 1nvwS1 ARG 576 HB3 -0.27 0.02 0.08 -0.04 1.80 1.58 1nvwS1 ARG 576 HG2 -0.20 0.05 -0.00 -0.04 1.67 1.47 1nvwS1 ARG 576 HG3 -0.47 -0.01 0.06 -0.04 1.67 1.21 1nvwS1 ARG 576 HD2 -0.19 0.05 -0.03 -0.04 3.22 3.01 1nvwS1 ARG 576 HD3 -0.62 0.01 -0.04 -0.04 3.22 2.53 1nvwS1 PHE 577 H -0.86 0.14 -0.31 -0.55 8.34 6.76 1nvwS1 PHE 577 HA -0.12 0.04 0.27 -0.75 4.62 4.05 1nvwS1 PHE 577 HB2 -0.67 0.08 -0.06 -0.04 3.15 2.46 1nvwS1 PHE 577 HB3 -0.10 0.04 0.10 -0.04 3.06 3.06 1nvwS1 PHE 577 HD2 -0.50 0.07 -0.11 -0.04 7.28 6.71 1nvwS1 PHE 577 HE2 -0.10 -0.03 -0.16 -0.04 7.38 7.05 1nvwS1 PHE 577 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 1nvwS1 ALA 578 H -0.04 0.17 -1.07 -0.55 8.40 6.91 1nvwS1 ALA 578 HA 0.16 0.17 0.79 -0.75 4.34 4.70 1nvwS1 ALA 578 HB3 0.17 -0.01 -0.13 -0.04 1.41 1.39 1nvwS1 GLU 579 H -0.02 0.40 0.13 -0.55 8.60 8.56 1nvwS1 GLU 579 HA 0.01 -0.03 0.42 -0.75 4.29 3.93 1nvwS1 GLU 579 HB2 -0.03 0.01 0.13 -0.04 2.09 2.15 1nvwS1 GLU 579 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1nvwS1 GLU 579 HG2 -0.05 0.04 0.19 -0.04 2.34 2.48 1nvwS1 GLU 579 HG3 -0.06 -0.07 0.09 -0.04 2.34 2.26 1nvwS1 PRO 580 HA 0.08 0.09 0.48 -0.51 4.44 4.58 1nvwS1 PRO 580 HB2 0.05 0.08 0.03 -0.04 2.28 2.39 1nvwS1 PRO 580 HB3 0.05 0.03 0.15 -0.04 2.02 2.20 1nvwS1 PRO 580 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1nvwS1 PRO 580 HG3 0.02 -0.00 0.08 -0.04 2.03 2.08 1nvwS1 PRO 580 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 1nvwS1 PRO 580 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 1nvwS1 ASP 581 H 0.10 0.10 0.15 -0.55 8.40 8.21 1nvwS1 ASP 581 HA 0.07 0.03 0.42 -0.75 4.63 4.40 1nvwS1 ASP 581 HB2 0.14 -0.02 0.10 -0.04 2.71 2.90 1nvwS1 ASP 581 HB3 0.17 0.01 -0.02 -0.04 2.70 2.82 1nvwS1 SER 582 H 0.04 0.17 0.26 -0.55 8.46 8.38 1nvwS1 SER 582 HA 0.05 0.19 0.68 -0.75 4.49 4.66 1nvwS1 SER 582 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1nvwS1 SER 582 HB3 0.02 0.22 -0.26 -0.04 3.93 3.88 1nvwS1 GLU 583 H 0.05 0.22 0.14 -0.55 8.60 8.47 1nvwS1 GLU 583 HA 0.06 0.18 0.40 -0.75 4.29 4.16 1nvwS1 GLU 583 HB2 0.09 -0.01 0.11 -0.04 2.09 2.23 1nvwS1 GLU 583 HB3 0.15 0.02 0.05 -0.04 1.99 2.17 1nvwS1 GLU 583 HG2 0.07 0.00 0.07 -0.04 2.34 2.45 1nvwS1 GLU 583 HG3 0.08 0.02 0.05 -0.04 2.34 2.45 1nvwS1 GLU 584 H 0.04 -0.04 -0.86 -0.55 8.60 7.20 1nvwS1 GLU 584 HA 0.09 0.27 0.83 -0.75 4.29 4.72 1nvwS1 GLU 584 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 1nvwS1 GLU 584 HB3 0.05 0.04 0.10 -0.04 1.99 2.15 1nvwS1 GLU 584 HG2 0.22 0.08 -0.13 -0.04 2.34 2.48 1nvwS1 GLU 584 HG3 0.10 -0.15 -0.32 -0.04 2.34 1.93 1nvwS1 ASN 585 H 0.01 0.44 0.05 -0.55 8.53 8.49 1nvwS1 ASN 585 HA -0.02 0.18 0.78 -0.75 4.76 4.95 1nvwS1 ASN 585 HB2 -0.02 -0.11 0.16 -0.04 2.88 2.87 1nvwS1 ASN 585 HB3 -0.01 0.07 -0.10 -0.04 2.79 2.71 1nvwS1 ASN 585 HD21 0.02 0.44 0.00 -0.04 7.03 7.44 1nvwS1 ASN 585 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.60 1nvwS1 ILE 586 H -0.03 0.33 0.11 -0.55 8.25 8.10 1nvwS1 ILE 586 HA -0.15 0.14 0.74 -0.75 4.18 4.16 1nvwS1 ILE 586 HB -0.11 0.03 -0.12 -0.04 1.89 1.64 1nvwS1 ILE 586 HG12 -0.85 -0.02 -0.34 -0.04 1.49 0.23 1nvwS1 ILE 586 HG13 -0.34 0.08 0.07 -0.04 1.21 0.97 1nvwS1 ILE 586 HG23 -0.04 -0.03 0.00 -0.04 0.93 0.82 1nvwS1 ILE 586 HD13 -0.28 -0.00 -0.10 -0.04 0.88 0.45 1nvwS1 ILE 587 H -0.19 0.79 0.24 -0.55 8.25 8.54 1nvwS1 ILE 587 HA -0.06 0.16 0.93 -0.75 4.18 4.45 1nvwS1 ILE 587 HB -0.06 -0.13 0.07 -0.04 1.89 1.73 1nvwS1 ILE 587 HG12 -0.02 0.09 -0.12 -0.04 1.49 1.40 1nvwS1 ILE 587 HG13 -0.05 -0.11 -0.33 -0.04 1.21 0.67 1nvwS1 ILE 587 HG23 0.00 0.04 -0.08 -0.04 0.93 0.85 1nvwS1 ILE 587 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1nvwS1 PHE 588 H 0.14 0.18 0.14 -0.55 8.34 8.24 1nvwS1 PHE 588 HA 0.02 0.09 0.95 -0.75 4.62 4.93 1nvwS1 PHE 588 HB2 0.01 -0.02 0.03 -0.04 3.15 3.13 1nvwS1 PHE 588 HB3 0.01 0.14 0.05 -0.04 3.06 3.22 1nvwS1 PHE 588 HD2 0.01 0.01 -0.16 -0.04 7.28 7.09 1nvwS1 PHE 588 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 1nvwS1 PHE 588 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1nvwS1 GLU 589 H 0.20 0.79 0.36 -0.55 8.60 9.40 1nvwS1 GLU 589 HA 0.06 0.02 0.56 -0.75 4.29 4.18 1nvwS1 GLU 589 HB2 0.08 0.06 -0.04 -0.04 2.09 2.15 1nvwS1 GLU 589 HB3 0.07 0.00 0.07 -0.04 1.99 2.09 1nvwS1 GLU 589 HG2 0.03 0.04 -0.06 -0.04 2.34 2.32 1nvwS1 GLU 589 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 1nvwS1 GLU 590 H 0.04 0.12 0.08 -0.55 8.60 8.29 1nvwS1 GLU 590 HA 0.04 0.10 0.18 -0.75 4.29 3.86 1nvwS1 GLU 590 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1nvwS1 GLU 590 HB3 0.02 0.03 0.07 -0.04 1.99 2.06 1nvwS1 GLU 590 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1nvwS1 GLU 590 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1nvwS1 GLY 597 HA2 -0.05 -0.03 0.23 -0.51 4.01 3.65 1nvwS1 GLY 597 HA3 -0.05 -0.05 0.32 -0.51 4.01 3.72 1nvwS1 ILE 598 H -0.13 0.06 0.10 -0.55 8.25 7.74 1nvwS1 ILE 598 HA -0.33 0.04 0.38 -0.75 4.18 3.52 1nvwS1 ILE 598 HB -1.03 0.01 0.09 -0.04 1.89 0.92 1nvwS1 ILE 598 HG12 -0.14 -0.06 0.07 -0.04 1.49 1.33 1nvwS1 ILE 598 HG13 -0.17 0.06 -0.31 -0.04 1.21 0.75 1nvwS1 ILE 598 HG23 -0.24 0.02 0.11 -0.04 0.93 0.77 1nvwS1 ILE 598 HD13 -0.10 0.00 0.01 -0.04 0.88 0.75 1nvwS1 PRO 599 HA -0.09 0.10 0.42 -0.51 4.44 4.36 1nvwS1 PRO 599 HB2 0.06 -0.04 -0.06 -0.04 2.28 2.20 1nvwS1 PRO 599 HB3 -0.37 0.00 0.03 -0.04 2.02 1.64 1nvwS1 PRO 599 HG2 -0.12 -0.00 0.03 -0.04 2.03 1.90 1nvwS1 PRO 599 HG3 -0.22 0.09 0.02 -0.04 2.03 1.89 1nvwS1 PRO 599 HD2 -0.73 0.05 0.16 -0.04 3.68 3.12 1nvwS1 PRO 599 HD3 -0.33 0.14 0.19 -0.04 3.65 3.61 1nvwS1 ILE 600 H 0.13 0.19 0.17 -0.55 8.25 8.19 1nvwS1 ILE 600 HA 0.14 0.18 0.88 -0.75 4.18 4.63 1nvwS1 ILE 600 HB 0.08 -0.07 0.13 -0.04 1.89 1.99 1nvwS1 ILE 600 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 1nvwS1 ILE 600 HG13 0.01 0.11 -0.20 -0.04 1.21 1.09 1nvwS1 ILE 600 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 1nvwS1 ILE 600 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1nvwS1 ILE 601 H 0.23 0.21 0.05 -0.55 8.25 8.18 1nvwS1 ILE 601 HA -0.03 0.08 0.63 -0.75 4.18 4.10 1nvwS1 ILE 601 HB 0.16 0.01 0.04 -0.04 1.89 2.07 1nvwS1 ILE 601 HG12 -0.08 0.01 -0.11 -0.04 1.49 1.27 1nvwS1 ILE 601 HG13 -0.28 0.00 -0.13 -0.04 1.21 0.76 1nvwS1 ILE 601 HG23 -0.09 0.02 -0.34 -0.04 0.93 0.47 1nvwS1 ILE 601 HD13 0.24 -0.00 -0.13 -0.04 0.88 0.95 1nvwS1 LYS 602 H -0.04 0.58 0.42 -0.55 8.42 8.83 1nvwS1 LYS 602 HA 0.05 0.08 0.61 -0.75 4.32 4.30 1nvwS1 LYS 602 HB2 0.03 -0.02 -0.24 -0.04 1.87 1.60 1nvwS1 LYS 602 HB3 -0.01 0.06 -0.20 -0.04 1.79 1.60 1nvwS1 LYS 602 HG2 -0.01 -0.03 -0.26 -0.04 1.46 1.12 1nvwS1 LYS 602 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1nvwS1 LYS 602 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1nvwS1 LYS 602 HD3 0.01 0.03 -0.12 -0.04 1.68 1.55 1nvwS1 LYS 602 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1nvwS1 LYS 602 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1nvwS1 ALA 603 H -0.08 0.54 0.30 -0.55 8.40 8.62 1nvwS1 ALA 603 HA -0.01 0.10 0.66 -0.75 4.34 4.33 1nvwS1 ALA 603 HB3 -0.04 0.00 -0.13 -0.04 1.41 1.20 1nvwS1 GLY 604 H -0.09 0.48 0.30 -0.55 8.43 8.58 1nvwS1 GLY 604 HA2 -0.09 0.05 0.16 -0.51 4.01 3.63 1nvwS1 GLY 604 HA3 -0.12 0.11 0.53 -0.51 4.01 4.01 1nvwS1 THR 605 H -0.05 0.52 0.33 -0.55 8.28 8.52 1nvwS1 THR 605 HA -0.03 0.18 0.72 -0.75 4.39 4.50 1nvwS1 THR 605 HB -0.01 -0.07 0.19 -0.04 4.32 4.39 1nvwS1 THR 605 HG23 -0.02 0.05 0.13 -0.04 1.22 1.34 1nvwS1 VAL 606 H 0.03 0.23 0.22 -0.55 8.24 8.17 1nvwS1 VAL 606 HA 0.14 0.12 0.39 -0.75 4.13 4.03 1nvwS1 VAL 606 HB 0.10 -0.06 0.16 -0.04 2.12 2.28 1nvwS1 VAL 606 HG13 0.24 0.01 -0.10 -0.04 0.97 1.08 1nvwS1 VAL 606 HG23 0.24 0.03 0.12 -0.04 0.95 1.30 1nvwS1 ILE 607 H 0.03 0.08 -0.12 -0.55 8.25 7.68 1nvwS1 ILE 607 HA 0.14 0.11 0.33 -0.75 4.18 4.01 1nvwS1 ILE 607 HB -0.05 -0.07 0.07 -0.04 1.89 1.80 1nvwS1 ILE 607 HG12 -0.05 -0.06 0.04 -0.04 1.49 1.38 1nvwS1 ILE 607 HG13 -0.16 0.05 -0.01 -0.04 1.21 1.05 1nvwS1 ILE 607 HG23 -0.21 0.04 -0.26 -0.04 0.93 0.46 1nvwS1 ILE 607 HD13 -0.29 0.01 -0.04 -0.04 0.88 0.52 1nvwS1 LYS 608 H 0.01 0.01 -0.21 -0.55 8.42 7.68 1nvwS1 LYS 608 HA 0.05 0.12 0.35 -0.75 4.32 4.08 1nvwS1 LYS 608 HB2 -0.03 -0.12 0.22 -0.04 1.87 1.90 1nvwS1 LYS 608 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.72 1nvwS1 LYS 608 HG2 -0.03 -0.02 -0.16 -0.04 1.46 1.21 1nvwS1 LYS 608 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1nvwS1 LYS 608 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 1nvwS1 LYS 608 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.53 1nvwS1 LYS 608 HE2 0.03 0.15 -0.22 -0.04 2.99 2.90 1nvwS1 LYS 608 HE3 0.03 -0.14 -0.19 -0.04 2.99 2.66 1nvwS1 LEU 609 H 0.01 0.63 -0.26 -0.55 8.37 8.20 1nvwS1 LEU 609 HA -0.03 0.00 0.36 -0.75 4.35 3.92 1nvwS1 LEU 609 HB2 0.05 0.14 0.08 -0.04 1.64 1.87 1nvwS1 LEU 609 HB3 0.27 0.02 -0.10 -0.04 1.64 1.79 1nvwS1 LEU 609 HG -0.37 -0.00 -0.09 -0.04 1.64 1.14 1nvwS1 LEU 609 HD13 -0.24 -0.03 -0.18 -0.04 0.93 0.45 1nvwS1 LEU 609 HD23 -0.30 0.01 -0.20 -0.04 0.89 0.36 1nvwS1 ILE 610 H 0.07 0.57 -0.15 -0.55 8.25 8.19 1nvwS1 ILE 610 HA -0.31 0.03 0.41 -0.75 4.18 3.57 1nvwS1 ILE 610 HB 0.14 0.08 0.07 -0.04 1.89 2.14 1nvwS1 ILE 610 HG12 -0.19 -0.02 -0.05 -0.04 1.49 1.20 1nvwS1 ILE 610 HG13 0.14 0.08 0.02 -0.04 1.21 1.41 1nvwS1 ILE 610 HG23 -0.26 -0.00 -0.17 -0.04 0.93 0.46 1nvwS1 ILE 610 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.82 1nvwS1 GLU 611 H 0.04 0.35 -0.34 -0.55 8.60 8.11 1nvwS1 GLU 611 HA -0.08 0.09 0.33 -0.75 4.29 3.87 1nvwS1 GLU 611 HB2 0.22 0.01 0.07 -0.04 2.09 2.36 1nvwS1 GLU 611 HB3 0.10 0.07 0.09 -0.04 1.99 2.20 1nvwS1 GLU 611 HG2 0.25 -0.07 -0.10 -0.04 2.34 2.38 1nvwS1 GLU 611 HG3 0.20 0.06 0.04 -0.04 2.34 2.60 1nvwS1 ARG 612 H -0.12 0.44 -0.19 -0.55 8.46 8.04 1nvwS1 ARG 612 HA -0.22 0.01 0.45 -0.75 4.34 3.82 1nvwS1 ARG 612 HB2 -0.28 0.09 0.10 -0.04 1.90 1.77 1nvwS1 ARG 612 HB3 -0.36 -0.05 -0.02 -0.04 1.80 1.33 1nvwS1 ARG 612 HG2 -0.10 0.12 0.02 -0.04 1.67 1.67 1nvwS1 ARG 612 HG3 -0.09 -0.08 -0.06 -0.04 1.67 1.40 1nvwS1 ARG 612 HD2 -0.09 -0.01 -0.05 -0.04 3.22 3.02 1nvwS1 ARG 612 HD3 -0.64 0.01 -0.02 -0.04 3.22 2.53 1nvwS1 LEU 613 H -0.46 0.46 -0.26 -0.55 8.37 7.57 1nvwS1 LEU 613 HA -1.02 -0.07 0.31 -0.75 4.35 2.81 1nvwS1 LEU 613 HB2 -0.38 -0.03 0.05 -0.04 1.64 1.23 1nvwS1 LEU 613 HB3 -0.44 0.15 0.10 -0.04 1.64 1.41 1nvwS1 LEU 613 HG -0.32 0.06 -0.20 -0.04 1.64 1.14 1nvwS1 LEU 613 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1nvwS1 LEU 613 HD23 -1.01 -0.02 -0.06 -0.04 0.89 -0.24 1nvwS1 THR 614 H -0.26 0.26 -0.83 -0.55 8.28 6.89 1nvwS1 THR 614 HA -0.19 0.12 0.75 -0.75 4.39 4.32 1nvwS1 THR 614 HB -0.19 0.01 0.12 -0.04 4.32 4.22 1nvwS1 THR 614 HG23 -0.20 -0.03 -0.31 -0.04 1.22 0.63 1nvwS1 TYR 615 H -0.14 0.26 -0.18 -0.55 8.29 7.68 1nvwS1 TYR 615 HA -0.18 0.08 0.41 -0.75 4.56 4.12 1nvwS1 TYR 615 HB2 -0.42 0.15 0.20 -0.04 3.06 2.94 1nvwS1 TYR 615 HB3 -0.69 -0.04 -0.03 -0.04 2.98 2.17 1nvwS1 TYR 615 HD2 -0.55 0.03 -0.02 -0.04 7.15 6.56 1nvwS1 TYR 615 HE2 -0.07 0.02 -0.00 -0.04 6.85 6.76 1nvwS1 HIS 616 H -0.72 0.02 0.20 -0.55 8.41 7.36 1nvwS1 HIS 616 HA -0.35 0.24 0.74 -0.75 4.63 4.51 1nvwS1 HIS 616 HB2 -0.40 0.16 0.20 -0.04 3.26 3.18 1nvwS1 HIS 616 HB3 -0.73 0.04 0.10 -0.04 3.20 2.56 1nvwS1 HIS 616 HD2 -0.08 0.20 0.01 -0.04 6.97 7.06 1nvwS1 HIS 616 HE1 -0.37 -0.03 0.03 -0.04 7.75 7.33 1nvwS1 MET 617 H -0.85 -0.08 0.03 -0.55 8.47 7.02 1nvwS1 MET 617 HA -0.32 0.16 0.66 -0.75 4.52 4.28 1nvwS1 MET 617 HB2 -0.05 -0.10 0.16 -0.04 2.15 2.12 1nvwS1 MET 617 HB3 0.01 0.02 -0.00 -0.04 2.03 2.01 1nvwS1 MET 617 HG2 -0.99 -0.05 0.04 -0.04 2.63 1.60 1nvwS1 MET 617 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1nvwS1 MET 617 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1nvwS1 TYR 618 H -0.63 -0.01 -0.01 -0.55 8.29 7.09 1nvwS1 TYR 618 HA -0.02 0.24 0.85 -0.75 4.56 4.87 1nvwS1 TYR 618 HB2 -0.01 -0.04 0.21 -0.04 3.06 3.17 1nvwS1 TYR 618 HB3 -0.01 0.02 -0.00 -0.04 2.98 2.95 1nvwS1 TYR 618 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.91 1nvwS1 TYR 618 HE2 -0.15 0.00 -0.05 -0.04 6.85 6.62 1nvwS1 ALA 619 H 0.23 0.23 0.20 -0.55 8.40 8.51 1nvwS1 ALA 619 HA 0.06 0.25 0.75 -0.75 4.34 4.64 1nvwS1 ALA 619 HB3 0.03 0.01 -0.03 -0.04 1.41 1.39 1nvwS1 ASP 620 H 0.06 0.22 -0.02 -0.55 8.40 8.11 1nvwS1 ASP 620 HA 0.08 0.16 0.56 -0.75 4.63 4.68 1nvwS1 ASP 620 HB2 0.16 0.18 -0.26 -0.04 2.71 2.76 1nvwS1 ASP 620 HB3 0.19 -0.01 0.13 -0.04 2.70 2.98 1nvwS1 PRO 621 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1nvwS1 PRO 621 HB2 0.04 0.05 0.03 -0.04 2.28 2.35 1nvwS1 PRO 621 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1nvwS1 PRO 621 HG2 0.04 0.10 0.05 -0.04 2.03 2.18 1nvwS1 PRO 621 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1nvwS1 PRO 621 HD2 0.05 0.14 0.14 -0.04 3.68 3.96 1nvwS1 PRO 621 HD3 0.05 0.12 -0.00 -0.04 3.65 3.77 1nvwS1 ASN 622 H 0.07 0.11 -0.39 -0.55 8.53 7.78 1nvwS1 ASN 622 HA 0.05 0.10 0.38 -0.75 4.76 4.54 1nvwS1 ASN 622 HB2 0.05 0.04 0.05 -0.04 2.88 2.98 1nvwS1 ASN 622 HB3 0.09 -0.00 0.00 -0.04 2.79 2.84 1nvwS1 ASN 622 HD21 0.01 0.02 -0.07 -0.04 7.03 6.96 1nvwS1 ASN 622 HD22 0.06 0.00 -0.10 -0.04 7.74 7.66 1nvwS1 PHE 623 H 0.25 0.36 -0.18 -0.55 8.34 8.21 1nvwS1 PHE 623 HA 0.19 0.03 0.46 -0.75 4.62 4.54 1nvwS1 PHE 623 HB2 0.10 -0.03 0.09 -0.04 3.15 3.27 1nvwS1 PHE 623 HB3 0.06 0.16 0.12 -0.04 3.06 3.36 1nvwS1 PHE 623 HD2 0.08 0.02 -0.26 -0.04 7.28 7.08 1nvwS1 PHE 623 HE2 -0.14 -0.04 -0.08 -0.04 7.38 7.09 1nvwS1 PHE 623 HZ -0.43 -0.02 -0.03 -0.04 7.32 6.80 1nvwS1 VAL 624 H 0.20 0.35 -0.07 -0.55 8.24 8.17 1nvwS1 VAL 624 HA 0.19 0.03 0.37 -0.75 4.13 3.96 1nvwS1 VAL 624 HB -0.06 0.16 0.17 -0.04 2.12 2.35 1nvwS1 VAL 624 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1nvwS1 VAL 624 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 1nvwS1 ARG 625 H 0.07 0.40 -0.24 -0.55 8.46 8.15 1nvwS1 ARG 625 HA 0.14 0.06 0.42 -0.75 4.34 4.21 1nvwS1 ARG 625 HB2 0.07 0.03 0.07 -0.04 1.90 2.03 1nvwS1 ARG 625 HB3 0.06 0.05 0.09 -0.04 1.80 1.97 1nvwS1 ARG 625 HG2 0.08 -0.03 -0.22 -0.04 1.67 1.47 1nvwS1 ARG 625 HG3 0.16 0.01 -0.01 -0.04 1.67 1.78 1nvwS1 ARG 625 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 1nvwS1 ARG 625 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1nvwS1 THR 626 H 0.07 0.47 -0.11 -0.55 8.28 8.16 1nvwS1 THR 626 HA -0.02 -0.01 0.33 -0.75 4.39 3.94 1nvwS1 THR 626 HB -0.03 0.08 0.17 -0.04 4.32 4.50 1nvwS1 THR 626 HG23 -0.37 -0.01 -0.22 -0.04 1.22 0.57 1nvwS1 PHE 627 H 0.24 0.76 -0.17 -0.55 8.34 8.62 1nvwS1 PHE 627 HA 0.23 -0.05 0.38 -0.75 4.62 4.43 1nvwS1 PHE 627 HB2 0.15 0.03 0.04 -0.04 3.15 3.33 1nvwS1 PHE 627 HB3 0.11 0.10 0.11 -0.04 3.06 3.34 1nvwS1 PHE 627 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.03 1nvwS1 PHE 627 HE2 -0.20 -0.03 -0.13 -0.04 7.38 6.98 1nvwS1 PHE 627 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 1nvwS1 LEU 628 H 0.16 0.74 0.03 -0.55 8.37 8.76 1nvwS1 LEU 628 HA -0.13 -0.06 0.37 -0.75 4.35 3.78 1nvwS1 LEU 628 HB2 -0.11 0.11 0.10 -0.04 1.64 1.70 1nvwS1 LEU 628 HB3 -0.78 -0.04 0.03 -0.04 1.64 0.81 1nvwS1 LEU 628 HG 0.00 0.11 0.12 -0.04 1.64 1.82 1nvwS1 LEU 628 HD13 0.19 0.01 -0.13 -0.04 0.93 0.96 1nvwS1 LEU 628 HD23 -0.51 -0.03 0.00 -0.04 0.89 0.32 1nvwS1 THR 629 H 0.01 0.44 -0.59 -0.55 8.28 7.58 1nvwS1 THR 629 HA 0.08 0.08 0.63 -0.75 4.39 4.42 1nvwS1 THR 629 HB 0.03 0.13 0.11 -0.04 4.32 4.55 1nvwS1 THR 629 HG23 0.07 -0.05 -0.06 -0.04 1.22 1.13 1nvwS1 THR 630 H -0.07 0.40 0.00 -0.55 8.28 8.07 1nvwS1 THR 630 HA -0.12 0.21 1.14 -0.75 4.39 4.86 1nvwS1 THR 630 HB -0.03 -0.10 0.14 -0.04 4.32 4.29 1nvwS1 THR 630 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1nvwS1 TYR 631 H -0.25 0.60 0.11 -0.55 8.29 8.20 1nvwS1 TYR 631 HA -1.55 -0.00 0.35 -0.75 4.56 2.60 1nvwS1 TYR 631 HB2 -1.27 -0.09 0.03 -0.04 3.06 1.70 1nvwS1 TYR 631 HB3 -1.45 0.18 0.09 -0.04 2.98 1.75 1nvwS1 TYR 631 HD2 -0.44 0.09 -0.14 -0.04 7.15 6.61 1nvwS1 TYR 631 HE2 -0.29 -0.01 -0.22 -0.04 6.85 6.29 1nvwS1 ARG 632 H -0.97 0.17 -0.36 -0.55 8.46 6.75 1nvwS1 ARG 632 HA -0.70 0.29 0.39 -0.75 4.34 3.58 1nvwS1 ARG 632 HB2 -0.36 0.05 -0.01 -0.04 1.90 1.54 1nvwS1 ARG 632 HB3 -0.30 -0.03 0.06 -0.04 1.80 1.50 1nvwS1 ARG 632 HG2 -0.67 -0.05 0.05 -0.04 1.67 0.95 1nvwS1 ARG 632 HG3 -1.38 -0.01 0.00 -0.04 1.67 0.24 1nvwS1 ARG 632 HD2 -0.10 0.06 0.00 -0.04 3.22 3.14 1nvwS1 ARG 632 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.07 1nvwS1 SER 633 H -0.33 0.32 -0.36 -0.55 8.46 7.54 1nvwS1 SER 633 HA -0.09 0.10 0.59 -0.75 4.49 4.33 1nvwS1 SER 633 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 1nvwS1 SER 633 HB3 -0.06 -0.02 0.07 -0.04 3.93 3.88 1nvwS1 PHE 634 H -0.51 0.42 -0.07 -0.55 8.34 7.63 1nvwS1 PHE 634 HA -0.02 0.20 0.95 -0.75 4.62 5.00 1nvwS1 PHE 634 HB2 0.01 -0.08 0.16 -0.04 3.15 3.19 1nvwS1 PHE 634 HB3 -0.02 0.02 -0.06 -0.04 3.06 2.96 1nvwS1 PHE 634 HD2 -0.01 -0.04 -0.13 -0.04 7.28 7.07 1nvwS1 PHE 634 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1nvwS1 PHE 634 HZ -0.40 -0.01 -0.07 -0.04 7.32 6.80 1nvwS1 CYS 635 H -0.29 0.41 -0.06 -0.55 8.50 8.01 1nvwS1 CYS 635 HA 0.05 -0.02 0.51 -0.75 4.58 4.36 1nvwS1 CYS 635 HB2 0.19 0.08 -0.14 -0.04 2.97 3.06 1nvwS1 CYS 635 HB3 -0.14 0.04 -0.08 -0.04 2.97 2.75 1nvwS1 LYS 636 H 0.04 0.06 0.09 -0.55 8.42 8.06 1nvwS1 LYS 636 HA -0.01 0.27 0.58 -0.75 4.32 4.41 1nvwS1 LYS 636 HB2 0.05 -0.13 0.08 -0.04 1.87 1.83 1nvwS1 LYS 636 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1nvwS1 LYS 636 HG2 -0.01 0.13 0.02 -0.04 1.46 1.56 1nvwS1 LYS 636 HG3 0.01 -0.01 0.01 -0.04 1.46 1.44 1nvwS1 LYS 636 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 1nvwS1 LYS 636 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1nvwS1 LYS 636 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 1nvwS1 LYS 636 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1nvwS1 PRO 637 HA 0.40 0.14 0.44 -0.51 4.44 4.90 1nvwS1 PRO 637 HB2 0.07 -0.05 0.15 -0.04 2.28 2.40 1nvwS1 PRO 637 HB3 0.24 0.10 0.06 -0.04 2.02 2.38 1nvwS1 PRO 637 HG2 0.02 0.10 0.12 -0.04 2.03 2.23 1nvwS1 PRO 637 HG3 0.14 0.11 0.09 -0.04 2.03 2.33 1nvwS1 PRO 637 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 1nvwS1 PRO 637 HD3 -0.02 0.25 0.26 -0.04 3.65 4.10 1nvwS1 GLN 638 H 0.08 0.19 -0.02 -0.55 8.47 8.17 1nvwS1 GLN 638 HA 0.05 0.09 0.34 -0.75 4.36 4.09 1nvwS1 GLN 638 HB2 0.06 -0.02 0.02 -0.04 2.15 2.17 1nvwS1 GLN 638 HB3 0.06 0.05 -0.02 -0.04 2.02 2.06 1nvwS1 GLN 638 HG2 0.04 -0.01 0.07 -0.04 2.40 2.46 1nvwS1 GLN 638 HG3 0.08 0.04 0.02 -0.04 2.39 2.49 1nvwS1 GLN 638 HE21 -0.09 -0.03 -0.17 -0.04 6.97 6.64 1nvwS1 GLN 638 HE22 0.00 0.03 0.00 -0.04 7.69 7.69 1nvwS1 GLU 639 H 0.09 0.07 -0.59 -0.55 8.60 7.62 1nvwS1 GLU 639 HA 0.06 0.08 0.51 -0.75 4.29 4.19 1nvwS1 GLU 639 HB2 0.06 -0.04 0.04 -0.04 2.09 2.11 1nvwS1 GLU 639 HB3 0.08 0.12 0.06 -0.04 1.99 2.21 1nvwS1 GLU 639 HG2 0.06 0.00 0.01 -0.04 2.34 2.37 1nvwS1 GLU 639 HG3 0.08 0.03 -0.15 -0.04 2.34 2.26 1nvwS1 LEU 640 H 0.10 0.51 -0.06 -0.55 8.37 8.38 1nvwS1 LEU 640 HA -0.00 0.00 0.34 -0.75 4.35 3.94 1nvwS1 LEU 640 HB2 -0.17 0.09 0.01 -0.04 1.64 1.53 1nvwS1 LEU 640 HB3 -0.19 0.07 0.07 -0.04 1.64 1.54 1nvwS1 LEU 640 HG -0.61 -0.00 -0.08 -0.04 1.64 0.90 1nvwS1 LEU 640 HD13 -1.69 0.01 -0.11 -0.04 0.93 -0.90 1nvwS1 LEU 640 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.57 1nvwS1 LEU 641 H 0.23 0.51 -0.21 -0.55 8.37 8.35 1nvwS1 LEU 641 HA 0.23 0.07 0.36 -0.75 4.35 4.25 1nvwS1 LEU 641 HB2 0.27 0.03 0.03 -0.04 1.64 1.92 1nvwS1 LEU 641 HB3 0.07 0.06 0.05 -0.04 1.64 1.78 1nvwS1 LEU 641 HG -0.08 -0.01 -0.25 -0.04 1.64 1.26 1nvwS1 LEU 641 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1nvwS1 LEU 641 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1nvwS1 SER 642 H 0.05 0.40 -0.17 -0.55 8.46 8.19 1nvwS1 SER 642 HA -0.01 0.03 0.40 -0.75 4.49 4.15 1nvwS1 SER 642 HB2 0.04 0.06 0.17 -0.04 3.95 4.18 1nvwS1 SER 642 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 1nvwS1 LEU 643 H 0.05 0.56 -0.24 -0.55 8.37 8.19 1nvwS1 LEU 643 HA 0.15 -0.02 0.40 -0.75 4.35 4.13 1nvwS1 LEU 643 HB2 0.06 0.18 0.14 -0.04 1.64 1.98 1nvwS1 LEU 643 HB3 0.17 -0.04 -0.05 -0.04 1.64 1.68 1nvwS1 LEU 643 HG 0.08 0.08 0.05 -0.04 1.64 1.80 1nvwS1 LEU 643 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 1nvwS1 LEU 643 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.90 1nvwS1 ILE 644 H -0.03 0.53 -0.09 -0.55 8.25 8.11 1nvwS1 ILE 644 HA -0.17 0.07 0.48 -0.75 4.18 3.80 1nvwS1 ILE 644 HB -0.09 0.00 0.05 -0.04 1.89 1.81 1nvwS1 ILE 644 HG12 -0.02 0.06 0.11 -0.04 1.49 1.60 1nvwS1 ILE 644 HG13 -0.21 0.03 -0.28 -0.04 1.21 0.70 1nvwS1 ILE 644 HG23 -0.15 0.07 -0.00 -0.04 0.93 0.80 1nvwS1 ILE 644 HD13 0.11 -0.00 -0.09 -0.04 0.88 0.85 1nvwS1 ILE 645 H -0.14 0.50 -0.30 -0.55 8.25 7.77 1nvwS1 ILE 645 HA -0.42 0.04 0.47 -0.75 4.18 3.52 1nvwS1 ILE 645 HB -0.12 0.11 0.16 -0.04 1.89 1.99 1nvwS1 ILE 645 HG12 -1.60 -0.04 -0.02 -0.04 1.49 -0.21 1nvwS1 ILE 645 HG13 -0.44 0.31 0.06 -0.04 1.21 1.09 1nvwS1 ILE 645 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1nvwS1 ILE 645 HD13 -0.22 -0.04 -0.09 -0.04 0.88 0.50 1nvwS1 GLU 646 H 0.06 0.50 -0.10 -0.55 8.60 8.52 1nvwS1 GLU 646 HA 0.18 0.03 0.39 -0.75 4.29 4.13 1nvwS1 GLU 646 HB2 0.33 0.11 0.12 -0.04 2.09 2.61 1nvwS1 GLU 646 HB3 0.24 -0.08 0.02 -0.04 1.99 2.13 1nvwS1 GLU 646 HG2 0.10 -0.04 0.02 -0.04 2.34 2.38 1nvwS1 GLU 646 HG3 0.09 0.34 0.09 -0.04 2.34 2.82 1nvwS1 ARG 647 H -0.01 0.43 -0.28 -0.55 8.46 8.06 1nvwS1 ARG 647 HA -0.26 -0.06 0.29 -0.75 4.34 3.55 1nvwS1 ARG 647 HB2 -0.99 -0.04 0.05 -0.04 1.90 0.88 1nvwS1 ARG 647 HB3 -0.25 0.13 0.12 -0.04 1.80 1.76 1nvwS1 ARG 647 HG2 -0.33 0.02 -0.10 -0.04 1.67 1.22 1nvwS1 ARG 647 HG3 -0.24 0.01 -0.19 -0.04 1.67 1.21 1nvwS1 ARG 647 HD2 -2.07 -0.11 -0.09 -0.04 3.22 0.91 1nvwS1 ARG 647 HD3 -0.58 0.08 -0.15 -0.04 3.22 2.53 1nvwS1 PHE 648 H 0.18 0.46 -0.31 -0.55 8.34 8.11 1nvwS1 PHE 648 HA 0.02 0.00 0.41 -0.75 4.62 4.29 1nvwS1 PHE 648 HB2 0.10 0.04 0.12 -0.04 3.15 3.38 1nvwS1 PHE 648 HB3 0.17 0.10 0.12 -0.04 3.06 3.41 1nvwS1 PHE 648 HD2 0.15 0.03 -0.07 -0.04 7.28 7.36 1nvwS1 PHE 648 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 1nvwS1 PHE 648 HZ -0.01 -0.05 0.01 -0.04 7.32 7.23 1nvwS1 GLU 649 H 0.28 0.39 -0.37 -0.55 8.60 8.35 1nvwS1 GLU 649 HA 0.15 0.01 0.48 -0.75 4.29 4.17 1nvwS1 GLU 649 HB2 0.23 0.14 0.19 -0.04 2.09 2.61 1nvwS1 GLU 649 HB3 0.19 -0.06 0.23 -0.04 1.99 2.31 1nvwS1 GLU 649 HG2 0.16 -0.08 0.01 -0.04 2.34 2.38 1nvwS1 GLU 649 HG3 0.17 -0.03 -0.00 -0.04 2.34 2.44 1nvwS1 ILE 650 H -0.10 0.43 0.05 -0.55 8.25 8.08 1nvwS1 ILE 650 HA -0.38 0.13 0.55 -0.75 4.18 3.72 1nvwS1 ILE 650 HB -0.13 -0.10 0.08 -0.04 1.89 1.70 1nvwS1 ILE 650 HG12 -0.19 -0.01 -0.06 -0.04 1.49 1.20 1nvwS1 ILE 650 HG13 -0.10 0.14 -0.15 -0.04 1.21 1.06 1nvwS1 ILE 650 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.61 1nvwS1 ILE 650 HD13 -0.17 -0.04 0.02 -0.04 0.88 0.65 1nvwS1 PRO 651 HA -0.02 0.03 0.59 -0.51 4.44 4.53 1nvwS1 PRO 651 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.18 1nvwS1 PRO 651 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1nvwS1 PRO 651 HG2 -0.14 -0.05 0.09 -0.04 2.03 1.89 1nvwS1 PRO 651 HG3 -0.03 -0.01 0.00 -0.04 2.03 1.95 1nvwS1 PRO 651 HD2 -0.57 0.05 0.22 -0.04 3.68 3.33 1nvwS1 PRO 651 HD3 -0.08 0.34 0.23 -0.04 3.65 4.10 1nvwS1 GLU 652 H -0.01 0.08 0.17 -0.55 8.60 8.28 1nvwS1 GLU 652 HA 0.05 0.12 0.54 -0.75 4.29 4.25 1nvwS1 GLU 652 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 1nvwS1 GLU 652 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1nvwS1 GLU 652 HG2 0.05 0.07 -0.01 -0.04 2.34 2.40 1nvwS1 GLU 652 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 1nvwS1 PRO 653 HA -0.21 0.06 0.41 -0.51 4.44 4.19 1nvwS1 PRO 653 HB2 -0.23 0.02 -0.02 -0.04 2.28 2.01 1nvwS1 PRO 653 HB3 -0.54 0.12 0.06 -0.04 2.02 1.61 1nvwS1 PRO 653 HG2 -0.11 -0.08 -0.05 -0.04 2.03 1.75 1nvwS1 PRO 653 HG3 -0.25 0.03 0.01 -0.04 2.03 1.77 1nvwS1 PRO 653 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 1nvwS1 PRO 653 HD3 -0.42 0.24 0.18 -0.04 3.65 3.61 1nvwS1 GLU 654 H -0.12 0.08 0.12 -0.55 8.60 8.13 1nvwS1 GLU 654 HA -0.05 0.17 0.61 -0.75 4.29 4.26 1nvwS1 GLU 654 HB2 -0.07 -0.06 0.10 -0.04 2.09 2.01 1nvwS1 GLU 654 HB3 -0.05 0.09 0.02 -0.04 1.99 2.01 1nvwS1 GLU 654 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 1nvwS1 GLU 654 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.25 1nvwS1 PRO 655 HA -0.03 -0.11 0.41 -0.51 4.44 4.20 1nvwS1 PRO 655 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 1nvwS1 PRO 655 HB3 -0.02 -0.08 0.07 -0.04 2.02 1.95 1nvwS1 PRO 655 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 1nvwS1 PRO 655 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1nvwS1 PRO 655 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 1nvwS1 PRO 655 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 1nvwS1 THR 656 H -0.03 -0.09 0.21 -0.55 8.28 7.83 1nvwS1 THR 656 HA -0.03 0.29 0.55 -0.75 4.39 4.44 1nvwS1 THR 656 HB -0.02 0.01 0.23 -0.04 4.32 4.50 1nvwS1 THR 656 HG23 -0.03 0.04 0.10 -0.04 1.22 1.28 1nvwS1 GLU 657 H -0.02 0.21 0.18 -0.55 8.60 8.42 1nvwS1 GLU 657 HA -0.02 0.17 0.42 -0.75 4.29 4.11 1nvwS1 GLU 657 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 1nvwS1 GLU 657 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1nvwS1 GLU 657 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1nvwS1 GLU 657 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 1nvwS1 ALA 658 H -0.01 0.07 -0.06 -0.55 8.40 7.85 1nvwS1 ALA 658 HA -0.01 0.16 0.39 -0.75 4.34 4.13 1nvwS1 ALA 658 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1nvwS1 ASP 659 H -0.01 -0.00 -0.28 -0.55 8.40 7.56 1nvwS1 ASP 659 HA -0.01 -0.01 0.45 -0.75 4.63 4.31 1nvwS1 ASP 659 HB2 -0.02 0.16 0.11 -0.04 2.71 2.92 1nvwS1 ASP 659 HB3 -0.01 0.13 0.05 -0.04 2.70 2.83 1nvwS1 ARG 660 H -0.01 0.54 -0.16 -0.55 8.46 8.27 1nvwS1 ARG 660 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1nvwS1 ARG 660 HB2 -0.01 0.08 0.12 -0.04 1.90 2.04 1nvwS1 ARG 660 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.76 1nvwS1 ARG 660 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1nvwS1 ARG 660 HG3 -0.02 0.24 -0.09 -0.04 1.67 1.76 1nvwS1 ARG 660 HD2 -0.02 0.07 -0.09 -0.04 3.22 3.13 1nvwS1 ARG 660 HD3 -0.02 -0.08 -0.08 -0.04 3.22 2.99 1nvwS1 ILE 661 H -0.01 0.45 -0.32 -0.55 8.25 7.83 1nvwS1 ILE 661 HA -0.01 0.03 0.35 -0.75 4.18 3.80 1nvwS1 ILE 661 HB -0.01 0.14 0.18 -0.04 1.89 2.16 1nvwS1 ILE 661 HG12 -0.01 0.47 0.10 -0.04 1.49 2.01 1nvwS1 ILE 661 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.05 1nvwS1 ILE 661 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1nvwS1 ILE 661 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1nvwS1 ALA 662 H -0.01 0.37 -0.07 -0.55 8.40 8.16 1nvwS1 ALA 662 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1nvwS1 ALA 662 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.29 1nvwS1 ILE 663 H -0.01 0.63 0.00 -0.55 8.25 8.32 1nvwS1 ILE 663 HA -0.00 0.16 0.41 -0.75 4.18 3.99 1nvwS1 ILE 663 HB -0.01 0.05 0.12 -0.04 1.89 2.01 1nvwS1 ILE 663 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 1nvwS1 ILE 663 HG13 -0.01 0.10 0.10 -0.04 1.21 1.36 1nvwS1 ILE 663 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1nvwS1 ILE 663 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1nvwS1 GLU 664 H -0.01 0.61 -0.21 -0.55 8.60 8.45 1nvwS1 GLU 664 HA -0.00 0.01 0.45 -0.75 4.29 3.99 1nvwS1 GLU 664 HB2 -0.01 0.15 0.15 -0.04 2.09 2.34 1nvwS1 GLU 664 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.99 1nvwS1 GLU 664 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1nvwS1 GLU 664 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1nvwS1 ASN 665 H -0.00 0.42 -0.71 -0.55 8.53 7.68 1nvwS1 ASN 665 HA -0.00 0.16 0.97 -0.75 4.76 5.13 1nvwS1 ASN 665 HB2 -0.00 0.13 0.16 -0.04 2.88 3.13 1nvwS1 ASN 665 HB3 -0.00 -0.10 0.16 -0.04 2.79 2.80 1nvwS1 ASN 665 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 1nvwS1 ASN 665 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1nvwS1 GLY 666 H -0.00 0.48 -0.09 -0.55 8.43 8.27 1nvwS1 GLY 666 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 1nvwS1 GLY 666 HA3 -0.00 0.04 0.52 -0.51 4.01 4.06 1nvwS1 ASP 667 H -0.00 0.31 -0.28 -0.55 8.40 7.88 1nvwS1 ASP 667 HA -0.00 0.14 0.76 -0.75 4.63 4.77 1nvwS1 ASP 667 HB2 -0.00 -0.05 -0.07 -0.04 2.71 2.55 1nvwS1 ASP 667 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 1nvwS1 GLN 668 H -0.00 0.10 0.10 -0.55 8.47 8.13 1nvwS1 GLN 668 HA -0.00 0.15 0.53 -0.75 4.36 4.28 1nvwS1 GLN 668 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.20 1nvwS1 GLN 668 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 1nvwS1 GLN 668 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 1nvwS1 GLN 668 HG3 -0.00 0.07 0.03 -0.04 2.39 2.44 1nvwS1 GLN 668 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1nvwS1 GLN 668 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 1nvwS1 PRO 669 HA -0.00 0.02 0.50 -0.51 4.44 4.44 1nvwS1 PRO 669 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 1nvwS1 PRO 669 HB3 -0.01 -0.15 0.16 -0.04 2.02 1.99 1nvwS1 PRO 669 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1nvwS1 PRO 669 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1nvwS1 PRO 669 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1nvwS1 PRO 669 HD3 -0.00 0.27 0.27 -0.04 3.65 4.15 1nvwS1 LEU 670 H -0.00 0.05 0.16 -0.55 8.37 8.04 1nvwS1 LEU 670 HA -0.00 0.23 0.52 -0.75 4.35 4.35 1nvwS1 LEU 670 HB2 -0.00 -0.17 0.13 -0.04 1.64 1.56 1nvwS1 LEU 670 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 1nvwS1 LEU 670 HG -0.00 0.01 0.06 -0.04 1.64 1.66 1nvwS1 LEU 670 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1nvwS1 LEU 670 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.85 1nvwS1 SER 671 H -0.00 -0.04 -0.01 -0.55 8.46 7.85 1nvwS1 SER 671 HA -0.00 -0.12 0.34 -0.75 4.49 3.96 1nvwS1 SER 671 HB2 0.00 0.29 -0.04 -0.04 3.95 4.16 1nvwS1 SER 671 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 1nvwS1 ALA 672 H 0.00 0.03 -0.13 -0.55 8.40 7.76 1nvwS1 ALA 672 HA 0.01 0.21 0.37 -0.75 4.34 4.18 1nvwS1 ALA 672 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1nvwS1 GLU 673 H -0.00 -0.05 -0.17 -0.55 8.60 7.83 1nvwS1 GLU 673 HA 0.02 0.22 0.61 -0.75 4.29 4.39 1nvwS1 GLU 673 HB2 -0.02 -0.12 0.10 -0.04 2.09 2.01 1nvwS1 GLU 673 HB3 -0.03 0.13 0.00 -0.04 1.99 2.05 1nvwS1 GLU 673 HG2 -0.01 -0.13 0.04 -0.04 2.34 2.20 1nvwS1 GLU 673 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 1nvwS1 LEU 674 H 0.00 -0.02 -0.13 -0.55 8.37 7.67 1nvwS1 LEU 674 HA 0.05 0.12 0.39 -0.75 4.35 4.17 1nvwS1 LEU 674 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.62 1nvwS1 LEU 674 HB3 0.01 0.06 0.12 -0.04 1.64 1.80 1nvwS1 LEU 674 HG 0.04 0.01 -0.20 -0.04 1.64 1.45 1nvwS1 LEU 674 HD13 0.04 0.03 0.04 -0.04 0.93 1.00 1nvwS1 LEU 674 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1nvwS1 LYS 675 H 0.03 0.44 -0.19 -0.55 8.42 8.14 1nvwS1 LYS 675 HA 0.03 0.05 0.47 -0.75 4.32 4.12 1nvwS1 LYS 675 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1nvwS1 LYS 675 HB3 0.01 -0.01 0.02 -0.04 1.79 1.78 1nvwS1 LYS 675 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1nvwS1 LYS 675 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 1nvwS1 LYS 675 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1nvwS1 LYS 675 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1nvwS1 LYS 675 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1nvwS1 LYS 675 HE3 0.01 0.09 0.01 -0.04 2.99 3.06 1nvwS1 ARG 676 H 0.04 0.32 -0.24 -0.55 8.46 8.03 1nvwS1 ARG 676 HA 0.02 0.06 0.52 -0.75 4.34 4.19 1nvwS1 ARG 676 HB2 0.03 0.04 0.19 -0.04 1.90 2.13 1nvwS1 ARG 676 HB3 0.06 0.03 0.22 -0.04 1.80 2.07 1nvwS1 ARG 676 HG2 0.05 0.00 -0.12 -0.04 1.67 1.56 1nvwS1 ARG 676 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 1nvwS1 ARG 676 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 1nvwS1 ARG 676 HD3 0.02 -0.05 0.04 -0.04 3.22 3.20 1nvwS1 PHE 677 H 0.17 0.55 -0.15 -0.55 8.34 8.36 1nvwS1 PHE 677 HA -0.02 0.06 0.41 -0.75 4.62 4.32 1nvwS1 PHE 677 HB2 -0.06 0.01 0.13 -0.04 3.15 3.19 1nvwS1 PHE 677 HB3 -0.05 0.08 0.16 -0.04 3.06 3.21 1nvwS1 PHE 677 HD2 -0.11 -0.02 -0.04 -0.04 7.28 7.07 1nvwS1 PHE 677 HE2 -0.39 0.06 -0.06 -0.04 7.38 6.96 1nvwS1 PHE 677 HZ -0.47 0.03 0.00 -0.04 7.32 6.84 1nvwS1 ARG 678 H 0.06 0.43 -0.18 -0.55 8.46 8.22 1nvwS1 ARG 678 HA -0.14 0.00 0.59 -0.75 4.34 4.04 1nvwS1 ARG 678 HB2 0.00 0.08 0.20 -0.04 1.90 2.14 1nvwS1 ARG 678 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1nvwS1 ARG 678 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 1nvwS1 ARG 678 HG3 0.08 0.17 0.11 -0.04 1.67 1.98 1nvwS1 ARG 678 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1nvwS1 ARG 678 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1nvwS1 LYS 679 H -0.03 0.47 -0.13 -0.55 8.42 8.18 1nvwS1 LYS 679 HA -0.05 0.03 0.55 -0.75 4.32 4.10 1nvwS1 LYS 679 HB2 -0.01 0.05 0.18 -0.04 1.87 2.06 1nvwS1 LYS 679 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 1nvwS1 LYS 679 HG2 -0.02 0.04 0.04 -0.04 1.46 1.47 1nvwS1 LYS 679 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.43 1nvwS1 LYS 679 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1nvwS1 LYS 679 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1nvwS1 LYS 679 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1nvwS1 LYS 679 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1nvwS1 GLU 680 H -0.07 0.42 -0.12 -0.55 8.60 8.29 1nvwS1 GLU 680 HA -0.05 0.26 1.03 -0.75 4.29 4.78 1nvwS1 GLU 680 HB2 0.01 0.12 0.10 -0.04 2.09 2.27 1nvwS1 GLU 680 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 1nvwS1 GLU 680 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 1nvwS1 GLU 680 HG3 -0.01 -0.05 -0.22 -0.04 2.34 2.02 1nvwS1 TYR 681 H -0.24 0.17 -0.13 -0.55 8.29 7.54 1nvwS1 TYR 681 HA -0.31 0.22 1.00 -0.75 4.56 4.73 1nvwS1 TYR 681 HB2 -0.56 -0.05 -0.08 -0.04 3.06 2.33 1nvwS1 TYR 681 HB3 -1.40 0.06 0.19 -0.04 2.98 1.78 1nvwS1 TYR 681 HD2 -0.81 0.01 -0.09 -0.04 7.15 6.21 1nvwS1 TYR 681 HE2 -0.46 -0.01 -0.03 -0.04 6.85 6.31 1nvwS1 ILE 682 H -0.46 0.40 0.29 -0.55 8.25 7.93 1nvwS1 ILE 682 HA -0.29 0.10 0.45 -0.75 4.18 3.68 1nvwS1 ILE 682 HB -0.19 -0.02 0.29 -0.04 1.89 1.93 1nvwS1 ILE 682 HG12 -0.16 0.04 -0.00 -0.04 1.49 1.34 1nvwS1 ILE 682 HG13 -0.68 0.09 0.07 -0.04 1.21 0.65 1nvwS1 ILE 682 HG23 -0.18 0.00 -0.01 -0.04 0.93 0.70 1nvwS1 ILE 682 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1nvwS1 GLN 683 H -0.17 0.65 0.10 -0.55 8.47 8.50 1nvwS1 GLN 683 HA -0.12 -0.06 0.39 -0.75 4.36 3.82 1nvwS1 GLN 683 HB2 -0.08 0.08 0.20 -0.04 2.15 2.30 1nvwS1 GLN 683 HB3 -0.10 0.18 0.13 -0.04 2.02 2.18 1nvwS1 GLN 683 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 1nvwS1 GLN 683 HG3 -0.06 -0.03 -0.14 -0.04 2.39 2.11 1nvwS1 GLN 683 HE21 0.06 -0.10 -0.02 -0.04 6.97 6.87 1nvwS1 GLN 683 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1nvwS1 PRO 684 HA -0.15 -0.03 0.42 -0.51 4.44 4.17 1nvwS1 PRO 684 HB2 -0.17 0.12 0.01 -0.04 2.28 2.19 1nvwS1 PRO 684 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.91 1nvwS1 PRO 684 HG2 -0.24 0.15 -0.20 -0.04 2.03 1.69 1nvwS1 PRO 684 HG3 -0.12 0.19 -0.19 -0.04 2.03 1.87 1nvwS1 PRO 684 HD2 -0.18 -0.15 -0.49 -0.04 3.68 2.82 1nvwS1 PRO 684 HD3 -0.11 0.23 -0.03 -0.04 3.65 3.70 1nvwS1 VAL 685 H -0.32 0.49 -0.30 -0.55 8.24 7.56 1nvwS1 VAL 685 HA -0.25 0.23 0.46 -0.75 4.13 3.81 1nvwS1 VAL 685 HB -0.40 0.03 0.18 -0.04 2.12 1.89 1nvwS1 VAL 685 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 1nvwS1 VAL 685 HG23 -0.73 0.05 0.03 -0.04 0.95 0.26 1nvwS1 GLN 686 H -0.25 0.74 0.12 -0.55 8.47 8.53 1nvwS1 GLN 686 HA -0.07 0.03 0.46 -0.75 4.36 4.02 1nvwS1 GLN 686 HB2 -0.22 0.06 0.18 -0.04 2.15 2.13 1nvwS1 GLN 686 HB3 -0.25 -0.11 0.08 -0.04 2.02 1.70 1nvwS1 GLN 686 HG2 -0.94 0.08 0.20 -0.04 2.40 1.70 1nvwS1 GLN 686 HG3 -0.41 0.15 0.21 -0.04 2.39 2.30 1nvwS1 GLN 686 HE21 -0.50 -0.11 0.08 -0.04 6.97 6.40 1nvwS1 GLN 686 HE22 -1.38 0.43 0.20 -0.04 7.69 6.90 1nvwS1 LEU 687 H -0.15 0.62 -0.20 -0.55 8.37 8.10 1nvwS1 LEU 687 HA -0.22 -0.03 0.48 -0.75 4.35 3.82 1nvwS1 LEU 687 HB2 -0.19 0.32 0.15 -0.04 1.64 1.88 1nvwS1 LEU 687 HB3 -0.28 -0.01 -0.05 -0.04 1.64 1.25 1nvwS1 LEU 687 HG -0.21 -0.04 0.00 -0.04 1.64 1.35 1nvwS1 LEU 687 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1nvwS1 LEU 687 HD23 -1.11 -0.03 0.02 -0.04 0.89 -0.27 1nvwS1 ARG 688 H -0.15 0.65 -0.12 -0.55 8.46 8.29 1nvwS1 ARG 688 HA -0.11 -0.06 0.51 -0.75 4.34 3.92 1nvwS1 ARG 688 HB2 -0.15 0.25 0.20 -0.04 1.90 2.17 1nvwS1 ARG 688 HB3 -0.12 -0.05 0.13 -0.04 1.80 1.71 1nvwS1 ARG 688 HG2 -0.11 -0.19 0.04 -0.04 1.67 1.38 1nvwS1 ARG 688 HG3 -0.14 0.20 0.11 -0.04 1.67 1.80 1nvwS1 ARG 688 HD2 -0.15 0.42 -0.08 -0.04 3.22 3.37 1nvwS1 ARG 688 HD3 -0.11 -0.14 0.02 -0.04 3.22 2.95 1nvwS1 VAL 689 H -0.03 0.57 -0.26 -0.55 8.24 7.97 1nvwS1 VAL 689 HA -0.03 0.02 0.46 -0.75 4.13 3.83 1nvwS1 VAL 689 HB 0.29 0.13 0.17 -0.04 2.12 2.67 1nvwS1 VAL 689 HG13 0.14 -0.03 -0.17 -0.04 0.97 0.87 1nvwS1 VAL 689 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.89 1nvwS1 LEU 690 H 0.07 0.58 -0.10 -0.55 8.37 8.37 1nvwS1 LEU 690 HA 0.08 -0.01 0.39 -0.75 4.35 4.06 1nvwS1 LEU 690 HB2 -0.12 0.16 0.19 -0.04 1.64 1.83 1nvwS1 LEU 690 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.52 1nvwS1 LEU 690 HG 0.20 0.25 0.11 -0.04 1.64 2.16 1nvwS1 LEU 690 HD13 0.09 -0.04 -0.02 -0.04 0.93 0.93 1nvwS1 LEU 690 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1nvwS1 ASN 691 H -0.06 0.54 -0.28 -0.55 8.53 8.19 1nvwS1 ASN 691 HA 0.02 -0.02 0.44 -0.75 4.76 4.44 1nvwS1 ASN 691 HB2 -0.10 0.08 0.12 -0.04 2.88 2.93 1nvwS1 ASN 691 HB3 -0.02 0.20 0.19 -0.04 2.79 3.12 1nvwS1 ASN 691 HD21 0.06 -0.07 -0.03 -0.04 7.03 6.95 1nvwS1 ASN 691 HD22 0.01 0.10 -0.03 -0.04 7.74 7.78 1nvwS1 VAL 692 H 0.03 0.64 -0.12 -0.55 8.24 8.25 1nvwS1 VAL 692 HA 0.11 -0.03 0.43 -0.75 4.13 3.89 1nvwS1 VAL 692 HB -0.01 0.19 0.17 -0.04 2.12 2.43 1nvwS1 VAL 692 HG13 -0.09 -0.04 -0.12 -0.04 0.97 0.68 1nvwS1 VAL 692 HG23 -0.11 0.03 0.06 -0.04 0.95 0.89 1nvwS1 CYS 693 H 0.13 0.47 -0.35 -0.55 8.50 8.21 1nvwS1 CYS 693 HA 0.40 -0.02 0.46 -0.75 4.58 4.66 1nvwS1 CYS 693 HB2 0.13 0.20 0.17 -0.04 2.97 3.43 1nvwS1 CYS 693 HB3 0.13 -0.07 -0.01 -0.04 2.97 2.99 1nvwS1 ARG 694 H 0.11 0.58 -0.07 -0.55 8.46 8.52 1nvwS1 ARG 694 HA 0.02 0.01 0.43 -0.75 4.34 4.05 1nvwS1 ARG 694 HB2 0.03 0.09 0.15 -0.04 1.90 2.12 1nvwS1 ARG 694 HB3 -0.03 0.10 0.18 -0.04 1.80 2.01 1nvwS1 ARG 694 HG2 -0.16 -0.01 -0.12 -0.04 1.67 1.35 1nvwS1 ARG 694 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.58 1nvwS1 ARG 694 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.25 1nvwS1 ARG 694 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1nvwS1 HIS 695 H 0.21 0.59 -0.08 -0.55 8.41 8.59 1nvwS1 HIS 695 HA -0.02 0.03 0.42 -0.75 4.63 4.31 1nvwS1 HIS 695 HB2 0.14 0.09 0.11 -0.04 3.26 3.57 1nvwS1 HIS 695 HB3 0.21 -0.03 -0.07 -0.04 3.20 3.27 1nvwS1 HIS 695 HD2 0.04 0.21 -0.01 -0.04 6.97 7.17 1nvwS1 HIS 695 HE1 0.10 -0.00 -0.02 -0.04 7.75 7.78 1nvwS1 TRP 696 H 0.45 0.59 -0.23 -0.55 7.97 8.23 1nvwS1 TRP 696 HA 0.32 -0.01 0.32 -0.75 4.62 4.49 1nvwS1 TRP 696 HB2 0.13 0.24 0.17 -0.04 3.23 3.73 1nvwS1 TRP 696 HB3 0.22 0.05 0.14 -0.04 3.23 3.59 1nvwS1 TRP 696 HD1 0.26 -0.02 0.02 -0.04 7.22 7.44 1nvwS1 TRP 696 HE1 -0.19 -0.05 0.00 -0.04 10.20 9.92 1nvwS1 TRP 696 HE3 0.08 0.06 -0.09 -0.04 7.59 7.60 1nvwS1 TRP 696 HZ2 -0.17 -0.10 -0.02 -0.04 7.44 7.10 1nvwS1 TRP 696 HZ3 -0.04 -0.03 -0.14 -0.04 7.13 6.88 1nvwS1 TRP 696 HH2 -0.10 0.01 -0.03 -0.04 7.19 7.03 1nvwS1 VAL 697 H 0.27 0.60 -0.17 -0.55 8.24 8.40 1nvwS1 VAL 697 HA 0.16 -0.04 0.37 -0.75 4.13 3.87 1nvwS1 VAL 697 HB -0.03 0.16 0.13 -0.04 2.12 2.35 1nvwS1 VAL 697 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.64 1nvwS1 VAL 697 HG23 -0.56 -0.03 0.01 -0.04 0.95 0.33 1nvwS1 GLU 698 H 0.07 0.49 -0.23 -0.55 8.60 8.38 1nvwS1 GLU 698 HA -0.05 0.06 0.48 -0.75 4.29 4.02 1nvwS1 GLU 698 HB2 -0.16 0.15 0.15 -0.04 2.09 2.19 1nvwS1 GLU 698 HB3 -0.41 -0.03 0.13 -0.04 1.99 1.64 1nvwS1 GLU 698 HG2 -0.46 0.00 -0.08 -0.04 2.34 1.76 1nvwS1 GLU 698 HG3 -0.13 -0.03 0.05 -0.04 2.34 2.19 1nvwS1 HIS 699 H 0.21 0.66 -0.05 -0.55 8.41 8.67 1nvwS1 HIS 699 HA 0.02 0.22 1.01 -0.75 4.63 5.14 1nvwS1 HIS 699 HB2 0.00 0.04 0.04 -0.04 3.26 3.31 1nvwS1 HIS 699 HB3 -0.18 -0.04 0.19 -0.04 3.20 3.13 1nvwS1 HIS 699 HD2 0.20 -0.04 -0.03 -0.04 6.97 7.05 1nvwS1 HIS 699 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 1nvwS1 HIS 700 H 0.40 0.38 -0.07 -0.55 8.41 8.58 1nvwS1 HIS 700 HA 0.35 0.08 0.71 -0.75 4.63 5.02 1nvwS1 HIS 700 HB2 0.57 0.14 0.17 -0.04 3.26 4.11 1nvwS1 HIS 700 HB3 0.13 -0.11 0.25 -0.04 3.20 3.43 1nvwS1 HIS 700 HD2 0.33 0.09 -0.28 -0.04 6.97 7.07 1nvwS1 HIS 700 HE1 0.16 -0.06 -0.12 -0.04 7.75 7.69 1nvwS1 PHE 701 H 0.44 0.25 -0.04 -0.55 8.34 8.44 1nvwS1 PHE 701 HA 0.42 0.05 0.41 -0.75 4.62 4.75 1nvwS1 PHE 701 HB2 0.13 0.34 0.16 -0.04 3.15 3.74 1nvwS1 PHE 701 HB3 0.15 -0.01 0.02 -0.04 3.06 3.18 1nvwS1 PHE 701 HD2 0.01 0.03 0.04 -0.04 7.28 7.32 1nvwS1 PHE 701 HE2 -0.11 0.03 -0.03 -0.04 7.38 7.23 1nvwS1 PHE 701 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1nvwS1 TYR 702 H 0.36 0.12 -0.58 -0.55 8.29 7.65 1nvwS1 TYR 702 HA 0.01 0.08 0.41 -0.75 4.56 4.31 1nvwS1 TYR 702 HB2 0.04 0.01 0.06 -0.04 3.06 3.13 1nvwS1 TYR 702 HB3 0.10 0.05 0.06 -0.04 2.98 3.15 1nvwS1 TYR 702 HD2 0.09 -0.02 -0.11 -0.04 7.15 7.07 1nvwS1 TYR 702 HE2 0.12 0.02 0.05 -0.04 6.85 7.01 1nvwS1 ASP 703 H -0.49 0.54 -0.10 -0.55 8.40 7.81 1nvwS1 ASP 703 HA -0.21 0.02 0.40 -0.75 4.63 4.09 1nvwS1 ASP 703 HB2 -0.50 0.16 0.09 -0.04 2.71 2.42 1nvwS1 ASP 703 HB3 -0.38 -0.10 0.00 -0.04 2.70 2.18 1nvwS1 PHE 704 H -0.40 0.34 -0.41 -0.55 8.34 7.31 1nvwS1 PHE 704 HA -0.29 0.06 0.56 -0.75 4.62 4.20 1nvwS1 PHE 704 HB2 -1.23 0.25 0.11 -0.04 3.15 2.24 1nvwS1 PHE 704 HB3 -0.52 -0.04 0.03 -0.04 3.06 2.49 1nvwS1 PHE 704 HD2 -0.36 -0.02 -0.10 -0.04 7.28 6.76 1nvwS1 PHE 704 HE2 -0.79 0.05 -0.29 -0.04 7.38 6.30 1nvwS1 PHE 704 HZ -2.16 -0.01 -0.12 -0.04 7.32 5.00 1nvwS1 GLU 705 H -0.24 0.31 -0.06 -0.55 8.60 8.07 1nvwS1 GLU 705 HA -0.08 0.09 0.46 -0.75 4.29 4.01 1nvwS1 GLU 705 HB2 0.03 0.02 0.12 -0.04 2.09 2.21 1nvwS1 GLU 705 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1nvwS1 GLU 705 HG2 0.10 0.03 -0.00 -0.04 2.34 2.43 1nvwS1 GLU 705 HG3 -0.25 0.13 -0.02 -0.04 2.34 2.16 1nvwS1 ARG 706 H -0.05 0.41 -0.25 -0.55 8.46 8.02 1nvwS1 ARG 706 HA 0.01 0.11 0.63 -0.75 4.34 4.34 1nvwS1 ARG 706 HB2 0.01 0.04 0.05 -0.04 1.90 1.95 1nvwS1 ARG 706 HB3 0.02 -0.07 0.11 -0.04 1.80 1.82 1nvwS1 ARG 706 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 1nvwS1 ARG 706 HG3 0.09 0.28 0.09 -0.04 1.67 2.09 1nvwS1 ARG 706 HD2 0.17 -0.03 -0.04 -0.04 3.22 3.28 1nvwS1 ARG 706 HD3 0.07 -0.05 0.00 -0.04 3.22 3.20 1nvwS1 ASP 707 H -0.07 0.29 -0.51 -0.55 8.40 7.55 1nvwS1 ASP 707 HA 0.01 0.10 0.85 -0.75 4.63 4.84 1nvwS1 ASP 707 HB2 -0.04 0.07 -0.06 -0.04 2.71 2.64 1nvwS1 ASP 707 HB3 -0.10 0.09 0.23 -0.04 2.70 2.88 1nvwS1 ALA 708 H 0.03 0.21 0.04 -0.55 8.40 8.14 1nvwS1 ALA 708 HA 0.03 0.25 0.45 -0.75 4.34 4.31 1nvwS1 ALA 708 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1nvwS1 TYR 709 H 0.16 0.11 -0.07 -0.55 8.29 7.94 1nvwS1 TYR 709 HA 0.01 0.09 0.41 -0.75 4.56 4.31 1nvwS1 TYR 709 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 1nvwS1 TYR 709 HB3 -0.00 -0.01 0.05 -0.04 2.98 2.98 1nvwS1 TYR 709 HD2 0.01 -0.00 0.01 -0.04 7.15 7.13 1nvwS1 TYR 709 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 1nvwS1 LEU 710 H 0.01 0.15 -0.35 -0.55 8.37 7.63 1nvwS1 LEU 710 HA -0.20 -0.01 0.35 -0.75 4.35 3.74 1nvwS1 LEU 710 HB2 -0.09 -0.10 0.08 -0.04 1.64 1.48 1nvwS1 LEU 710 HB3 -0.14 0.30 0.08 -0.04 1.64 1.84 1nvwS1 LEU 710 HG -0.25 0.01 -0.15 -0.04 1.64 1.21 1nvwS1 LEU 710 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1nvwS1 LEU 710 HD23 -0.59 0.01 -0.18 -0.04 0.89 0.09 1nvwS1 LEU 711 H 0.03 0.39 -0.25 -0.55 8.37 8.00 1nvwS1 LEU 711 HA 0.02 0.03 0.48 -0.75 4.35 4.12 1nvwS1 LEU 711 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 1nvwS1 LEU 711 HB3 0.02 0.14 0.16 -0.04 1.64 1.92 1nvwS1 LEU 711 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 1nvwS1 LEU 711 HD13 -0.31 -0.02 0.05 -0.04 0.93 0.62 1nvwS1 LEU 711 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1nvwS1 GLN 712 H -0.01 0.39 -0.07 -0.55 8.47 8.23 1nvwS1 GLN 712 HA -0.00 0.05 0.43 -0.75 4.36 4.09 1nvwS1 GLN 712 HB2 0.06 0.07 0.17 -0.04 2.15 2.41 1nvwS1 GLN 712 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 1nvwS1 GLN 712 HG2 0.06 0.00 0.02 -0.04 2.40 2.45 1nvwS1 GLN 712 HG3 0.09 0.16 0.03 -0.04 2.39 2.63 1nvwS1 GLN 712 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.96 1nvwS1 GLN 712 HE22 0.08 0.03 -0.06 -0.04 7.69 7.69 1nvwS1 ARG 713 H -0.23 0.57 -0.13 -0.55 8.46 8.11 1nvwS1 ARG 713 HA -0.09 -0.00 0.40 -0.75 4.34 3.89 1nvwS1 ARG 713 HB2 -0.24 0.15 0.14 -0.04 1.90 1.91 1nvwS1 ARG 713 HB3 -0.15 -0.03 -0.02 -0.04 1.80 1.56 1nvwS1 ARG 713 HG2 -0.34 -0.03 0.01 -0.04 1.67 1.26 1nvwS1 ARG 713 HG3 -1.04 0.14 0.05 -0.04 1.67 0.77 1nvwS1 ARG 713 HD2 -0.62 -0.05 -0.04 -0.04 3.22 2.47 1nvwS1 ARG 713 HD3 -0.41 -0.04 -0.04 -0.04 3.22 2.70 1nvwS1 MET 714 H -0.08 0.49 -0.17 -0.55 8.47 8.16 1nvwS1 MET 714 HA 0.03 -0.01 0.37 -0.75 4.52 4.16 1nvwS1 MET 714 HB2 -0.11 0.01 0.11 -0.04 2.15 2.11 1nvwS1 MET 714 HB3 -0.19 0.13 0.16 -0.04 2.03 2.10 1nvwS1 MET 714 HG2 -0.44 0.02 -0.03 -0.04 2.63 2.13 1nvwS1 MET 714 HG3 -0.14 0.01 -0.22 -0.04 2.56 2.16 1nvwS1 MET 714 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.98 1nvwS1 GLU 715 H -0.06 0.57 -0.19 -0.55 8.60 8.38 1nvwS1 GLU 715 HA -0.05 0.01 0.37 -0.75 4.29 3.86 1nvwS1 GLU 715 HB2 -0.03 0.07 0.17 -0.04 2.09 2.26 1nvwS1 GLU 715 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 1nvwS1 GLU 715 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 1nvwS1 GLU 715 HG3 -0.08 0.13 0.09 -0.04 2.34 2.43 1nvwS1 GLU 716 H -0.00 0.68 -0.07 -0.55 8.60 8.66 1nvwS1 GLU 716 HA -0.00 0.00 0.35 -0.75 4.29 3.89 1nvwS1 GLU 716 HB2 0.03 0.06 0.17 -0.04 2.09 2.32 1nvwS1 GLU 716 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.91 1nvwS1 GLU 716 HG2 0.01 0.30 0.01 -0.04 2.34 2.63 1nvwS1 GLU 716 HG3 0.04 -0.09 -0.04 -0.04 2.34 2.21 1nvwS1 PHE 717 H 0.13 0.70 -0.09 -0.55 8.34 8.53 1nvwS1 PHE 717 HA -0.06 -0.03 0.34 -0.75 4.62 4.12 1nvwS1 PHE 717 HB2 -0.06 -0.04 0.09 -0.04 3.15 3.09 1nvwS1 PHE 717 HB3 -0.08 0.14 0.21 -0.04 3.06 3.28 1nvwS1 PHE 717 HD2 -0.10 -0.00 -0.02 -0.04 7.28 7.12 1nvwS1 PHE 717 HE2 -0.24 0.01 -0.08 -0.04 7.38 7.02 1nvwS1 PHE 717 HZ -1.01 0.02 -0.07 -0.04 7.32 6.22 1nvwS1 ILE 718 H -0.04 0.75 0.02 -0.55 8.25 8.43 1nvwS1 ILE 718 HA -0.57 -0.04 0.38 -0.75 4.18 3.20 1nvwS1 ILE 718 HB -0.10 0.09 0.08 -0.04 1.89 1.92 1nvwS1 ILE 718 HG12 0.03 0.26 0.09 -0.04 1.49 1.83 1nvwS1 ILE 718 HG13 -0.05 -0.05 -0.06 -0.04 1.21 1.01 1nvwS1 ILE 718 HG23 -0.11 -0.03 -0.05 -0.04 0.93 0.70 1nvwS1 ILE 718 HD13 -0.11 -0.03 -0.01 -0.04 0.88 0.69 1nvwS1 GLY 719 H -0.12 0.44 -0.62 -0.55 8.43 7.59 1nvwS1 GLY 719 HA2 -0.09 0.00 0.48 -0.51 4.01 3.90 1nvwS1 GLY 719 HA3 -0.06 -0.00 0.31 -0.51 4.01 3.74 1nvwS1 THR 720 H -0.18 0.60 -0.12 -0.55 8.28 8.04 1nvwS1 THR 720 HA -0.04 0.06 0.70 -0.75 4.39 4.36 1nvwS1 THR 720 HB 0.01 -0.12 0.10 -0.04 4.32 4.27 1nvwS1 THR 720 HG23 0.01 0.12 -0.05 -0.04 1.22 1.26 1nvwS1 VAL 721 H -0.25 0.30 -0.31 -0.55 8.24 7.42 1nvwS1 VAL 721 HA -0.05 -0.02 0.46 -0.75 4.13 3.76 1nvwS1 VAL 721 HB -0.20 0.14 0.15 -0.04 2.12 2.18 1nvwS1 VAL 721 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.80 1nvwS1 VAL 721 HG23 -0.75 0.03 0.01 -0.04 0.95 0.21 1nvwS1 ARG 722 H 0.04 0.14 0.28 -0.55 8.46 8.38 1nvwS1 ARG 722 HA 0.01 0.14 0.68 -0.75 4.34 4.42 1nvwS1 ARG 722 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 1nvwS1 ARG 722 HB3 0.02 -0.11 0.07 -0.04 1.80 1.74 1nvwS1 ARG 722 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.57 1nvwS1 ARG 722 HG3 0.00 0.19 -0.18 -0.04 1.67 1.65 1nvwS1 ARG 722 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1nvwS1 ARG 722 HD3 0.04 0.04 0.09 -0.04 3.22 3.34 1nvwS1 GLY 723 H 0.02 0.15 0.08 -0.55 8.43 8.12 1nvwS1 GLY 723 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 1nvwS1 GLY 723 HA3 0.05 0.19 0.87 -0.51 4.01 4.60 1nvwS1 LYS 724 H 0.02 0.16 0.18 -0.55 8.42 8.22 1nvwS1 LYS 724 HA -0.01 0.16 0.55 -0.75 4.32 4.27 1nvwS1 LYS 724 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 1nvwS1 LYS 724 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1nvwS1 LYS 724 HG2 0.01 -0.06 0.18 -0.04 1.46 1.54 1nvwS1 LYS 724 HG3 0.00 0.06 0.07 -0.04 1.46 1.55 1nvwS1 LYS 724 HD2 -0.00 0.06 0.02 -0.04 1.69 1.73 1nvwS1 LYS 724 HD3 0.00 -0.09 -0.09 -0.04 1.68 1.47 1nvwS1 LYS 724 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1nvwS1 LYS 724 HE3 0.00 0.04 0.00 -0.04 2.99 3.00 1nvwS1 ALA 725 H 0.04 0.02 0.03 -0.55 8.40 7.94 1nvwS1 ALA 725 HA 0.04 0.12 0.41 -0.75 4.34 4.16 1nvwS1 ALA 725 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1nvwS1 MET 726 H 0.12 0.08 -0.16 -0.55 8.47 7.96 1nvwS1 MET 726 HA 0.48 0.06 0.32 -0.75 4.52 4.62 1nvwS1 MET 726 HB2 0.11 0.11 -0.21 -0.04 2.15 2.12 1nvwS1 MET 726 HB3 0.19 0.03 -0.06 -0.04 2.03 2.16 1nvwS1 MET 726 HG2 0.13 -0.15 0.04 -0.04 2.63 2.61 1nvwS1 MET 726 HG3 0.21 0.14 -0.01 -0.04 2.56 2.85 1nvwS1 MET 726 HE3 0.21 -0.02 -0.15 -0.04 2.10 2.10 1nvwS1 LYS 727 H 0.03 0.19 -0.73 -0.55 8.42 7.35 1nvwS1 LYS 727 HA -0.02 0.04 0.26 -0.75 4.32 3.85 1nvwS1 LYS 727 HB2 -0.02 0.14 0.15 -0.04 1.87 2.10 1nvwS1 LYS 727 HB3 -0.07 0.07 0.07 -0.04 1.79 1.83 1nvwS1 LYS 727 HG2 -0.07 -0.06 -0.09 -0.04 1.46 1.21 1nvwS1 LYS 727 HG3 -0.04 0.01 0.04 -0.04 1.46 1.44 1nvwS1 LYS 727 HD2 -0.04 0.01 0.05 -0.04 1.69 1.66 1nvwS1 LYS 727 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 1nvwS1 LYS 727 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1nvwS1 LYS 727 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1nvwS1 LYS 728 H -0.23 0.32 -0.23 -0.55 8.42 7.73 1nvwS1 LYS 728 HA -0.31 0.00 0.37 -0.75 4.32 3.63 1nvwS1 LYS 728 HB2 -1.60 -0.03 0.12 -0.04 1.87 0.32 1nvwS1 LYS 728 HB3 -0.88 -0.02 0.04 -0.04 1.79 0.89 1nvwS1 LYS 728 HG2 -0.30 0.08 0.14 -0.04 1.46 1.34 1nvwS1 LYS 728 HG3 -0.47 0.01 0.08 -0.04 1.46 1.04 1nvwS1 LYS 728 HD2 -0.34 -0.01 0.04 -0.04 1.69 1.33 1nvwS1 LYS 728 HD3 -0.24 -0.03 0.05 -0.04 1.68 1.42 1nvwS1 LYS 728 HE2 -0.13 0.02 0.04 -0.04 2.99 2.87 1nvwS1 LYS 728 HE3 -0.16 -0.00 0.03 -0.04 2.99 2.82 1nvwS1 TRP 729 H -0.70 0.23 -0.07 -0.55 7.97 6.88 1nvwS1 TRP 729 HA -0.02 0.02 0.47 -0.75 4.62 4.33 1nvwS1 TRP 729 HB2 -0.01 0.07 0.01 -0.04 3.23 3.26 1nvwS1 TRP 729 HB3 -0.01 -0.01 0.05 -0.04 3.23 3.23 1nvwS1 TRP 729 HD1 0.01 0.01 0.10 -0.04 7.22 7.30 1nvwS1 TRP 729 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 1nvwS1 TRP 729 HE3 -0.01 0.00 -0.02 -0.04 7.59 7.52 1nvwS1 TRP 729 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.38 1nvwS1 TRP 729 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1nvwS1 TRP 729 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1nvwS1 VAL 730 H 0.10 0.55 -0.11 -0.55 8.24 8.23 1nvwS1 VAL 730 HA 0.01 0.02 0.41 -0.75 4.13 3.81 1nvwS1 VAL 730 HB -0.01 0.01 0.09 -0.04 2.12 2.16 1nvwS1 VAL 730 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1nvwS1 VAL 730 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 1nvwS1 GLU 731 H -0.04 0.61 -0.06 -0.55 8.60 8.56 1nvwS1 GLU 731 HA -0.04 -0.01 0.34 -0.75 4.29 3.82 1nvwS1 GLU 731 HB2 -0.08 0.12 0.14 -0.04 2.09 2.23 1nvwS1 GLU 731 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.86 1nvwS1 GLU 731 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.23 1nvwS1 GLU 731 HG3 -0.07 0.47 0.15 -0.04 2.34 2.85 1nvwS1 SER 732 H -0.04 0.41 -0.16 -0.55 8.46 8.14 1nvwS1 SER 732 HA -0.03 -0.03 0.40 -0.75 4.49 4.08 1nvwS1 SER 732 HB2 -0.03 0.04 0.15 -0.04 3.95 4.07 1nvwS1 SER 732 HB3 0.09 0.10 0.21 -0.04 3.93 4.29 1nvwS1 ILE 733 H 0.03 0.73 -0.03 -0.55 8.25 8.44 1nvwS1 ILE 733 HA -0.02 -0.01 0.43 -0.75 4.18 3.84 1nvwS1 ILE 733 HB -0.01 0.12 0.13 -0.04 1.89 2.09 1nvwS1 ILE 733 HG12 0.04 -0.08 0.03 -0.04 1.49 1.44 1nvwS1 ILE 733 HG13 0.09 0.20 0.12 -0.04 1.21 1.59 1nvwS1 ILE 733 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1nvwS1 ILE 733 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.84 1nvwS1 THR 734 H -0.03 0.62 -0.14 -0.55 8.28 8.18 1nvwS1 THR 734 HA -0.06 0.00 0.43 -0.75 4.39 4.01 1nvwS1 THR 734 HB -0.04 0.12 0.15 -0.04 4.32 4.51 1nvwS1 THR 734 HG23 -0.04 -0.03 -0.08 -0.04 1.22 1.03 1nvwS1 LYS 735 H -0.04 0.60 -0.07 -0.55 8.42 8.35 1nvwS1 LYS 735 HA -0.05 -0.01 0.46 -0.75 4.32 3.97 1nvwS1 LYS 735 HB2 -0.04 0.14 0.17 -0.04 1.87 2.10 1nvwS1 LYS 735 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.69 1nvwS1 LYS 735 HG2 -0.04 -0.08 0.03 -0.04 1.46 1.33 1nvwS1 LYS 735 HG3 -0.04 0.34 0.07 -0.04 1.46 1.79 1nvwS1 LYS 735 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1nvwS1 LYS 735 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 1nvwS1 LYS 735 HE2 -0.05 0.00 -0.11 -0.04 2.99 2.79 1nvwS1 LYS 735 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1nvwS1 ILE 736 H -0.06 0.54 -0.06 -0.55 8.25 8.12 1nvwS1 ILE 736 HA -0.09 0.01 0.42 -0.75 4.18 3.76 1nvwS1 ILE 736 HB -0.07 0.09 0.13 -0.04 1.89 2.00 1nvwS1 ILE 736 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.39 1nvwS1 ILE 736 HG13 -0.05 0.16 0.12 -0.04 1.21 1.41 1nvwS1 ILE 736 HG23 -0.11 -0.00 -0.12 -0.04 0.93 0.66 1nvwS1 ILE 736 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.73 1nvwS1 ILE 737 H -0.09 0.49 -0.30 -0.55 8.25 7.80 1nvwS1 ILE 737 HA -0.17 0.05 0.41 -0.75 4.18 3.72 1nvwS1 ILE 737 HB -0.08 0.14 0.19 -0.04 1.89 2.09 1nvwS1 ILE 737 HG12 -0.17 -0.06 0.02 -0.04 1.49 1.23 1nvwS1 ILE 737 HG13 -0.12 0.20 0.06 -0.04 1.21 1.31 1nvwS1 ILE 737 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.67 1nvwS1 ILE 737 HD13 -0.15 -0.03 -0.08 -0.04 0.88 0.58 1nvwS1 GLN 738 H -0.07 0.50 -0.10 -0.55 8.47 8.25 1nvwS1 GLN 738 HA -0.04 0.02 0.55 -0.75 4.36 4.13 1nvwS1 GLN 738 HB2 -0.05 0.09 0.15 -0.04 2.15 2.30 1nvwS1 GLN 738 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.94 1nvwS1 GLN 738 HG2 -0.05 0.39 0.12 -0.04 2.40 2.82 1nvwS1 GLN 738 HG3 -0.03 -0.07 0.01 -0.04 2.39 2.26 1nvwS1 GLN 738 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.81 1nvwS1 GLN 738 HE22 -0.04 0.09 -0.02 -0.04 7.69 7.68 1nvwS1 ARG 739 H -0.09 0.69 -0.06 -0.55 8.46 8.44 1nvwS1 ARG 739 HA -0.07 -0.05 0.44 -0.75 4.34 3.91 1nvwS1 ARG 739 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.89 1nvwS1 ARG 739 HB3 -0.10 0.15 0.16 -0.04 1.80 1.96 1nvwS1 ARG 739 HG2 -0.08 0.00 -0.09 -0.04 1.67 1.45 1nvwS1 ARG 739 HG3 -0.05 -0.07 0.07 -0.04 1.67 1.58 1nvwS1 ARG 739 HD2 -0.07 0.06 -0.01 -0.04 3.22 3.15 1nvwS1 ARG 739 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1nvwS1 LYS 740 H -0.24 0.34 -0.50 -0.55 8.42 7.46 1nvwS1 LYS 740 HA -0.29 0.06 0.57 -0.75 4.32 3.91 1nvwS1 LYS 740 HB2 -0.87 0.13 0.12 -0.04 1.87 1.21 1nvwS1 LYS 740 HB3 -1.92 -0.07 0.03 -0.04 1.79 -0.21 1nvwS1 LYS 740 HG2 -0.37 0.02 0.02 -0.04 1.46 1.09 1nvwS1 LYS 740 HG3 -0.70 0.04 0.01 -0.04 1.46 0.77 1nvwS1 LYS 740 HD2 -0.62 -0.08 0.06 -0.04 1.69 1.00 1nvwS1 LYS 740 HD3 -0.31 -0.04 0.05 -0.04 1.68 1.34 1nvwS1 LYS 740 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 1nvwS1 LYS 740 HE3 -0.12 0.10 0.12 -0.04 2.99 3.05 1nvwS1 LYS 741 H -0.11 0.25 -0.22 -0.55 8.42 7.79 1nvwS1 LYS 741 HA 0.10 0.10 0.63 -0.75 4.32 4.40 1nvwS1 LYS 741 HB2 0.00 0.04 0.18 -0.04 1.87 2.05 1nvwS1 LYS 741 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 1nvwS1 LYS 741 HG2 0.17 -0.06 0.00 -0.04 1.46 1.53 1nvwS1 LYS 741 HG3 0.08 0.23 0.08 -0.04 1.46 1.81 1nvwS1 LYS 741 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.58 1nvwS1 LYS 741 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 1nvwS1 LYS 741 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1nvwS1 LYS 741 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 1nvwS1 ILE 742 H -0.03 0.39 -0.03 -0.55 8.25 8.02 1nvwS1 ILE 742 HA 0.00 0.01 0.38 -0.75 4.18 3.81 1nvwS1 ILE 742 HB -0.01 -0.05 -0.03 -0.04 1.89 1.76 1nvwS1 ILE 742 HG12 -0.05 0.17 0.16 -0.04 1.49 1.73 1nvwS1 ILE 742 HG13 -0.03 -0.26 0.13 -0.04 1.21 1.00 1nvwS1 ILE 742 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 1nvwS1 ILE 742 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 1nvwS1 ALA 743 H -0.03 0.24 -0.13 -0.55 8.40 7.93 1nvwS1 ALA 743 HA 0.01 0.21 0.67 -0.75 4.34 4.47 1nvwS1 ALA 743 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 1nvwS1 HIS 750 HA -0.01 -0.04 0.20 -0.75 4.63 4.03 1nvwS1 HIS 750 HB2 0.00 -0.02 0.09 -0.04 3.26 3.30 1nvwS1 HIS 750 HB3 0.00 -0.03 0.16 -0.04 3.20 3.29 1nvwS1 HIS 750 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1nvwS1 HIS 750 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.69 1nvwS1 ASN 751 H -0.08 0.07 0.12 -0.55 8.53 8.09 1nvwS1 ASN 751 HA -0.08 0.13 0.76 -0.75 4.76 4.81 1nvwS1 ASN 751 HB2 -0.06 -0.03 0.05 -0.04 2.88 2.80 1nvwS1 ASN 751 HB3 -0.05 -0.01 0.03 -0.04 2.79 2.72 1nvwS1 ASN 751 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 1nvwS1 ASN 751 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1nvwS1 ILE 752 H -0.11 0.15 0.17 -0.55 8.25 7.90 1nvwS1 ILE 752 HA -0.25 0.21 1.02 -0.75 4.18 4.40 1nvwS1 ILE 752 HB -0.23 -0.05 0.06 -0.04 1.89 1.63 1nvwS1 ILE 752 HG12 -0.19 -0.02 -0.20 -0.04 1.49 1.04 1nvwS1 ILE 752 HG13 -0.12 0.02 -0.05 -0.04 1.21 1.01 1nvwS1 ILE 752 HG23 -0.66 0.01 -0.16 -0.04 0.93 0.08 1nvwS1 ILE 752 HD13 -0.35 0.07 -0.17 -0.04 0.88 0.38 1nvwS1 THR 753 H -0.24 0.23 0.16 -0.55 8.28 7.88 1nvwS1 THR 753 HA -0.09 0.14 0.90 -0.75 4.39 4.58 1nvwS1 THR 753 HB -0.04 0.07 -0.06 -0.04 4.32 4.24 1nvwS1 THR 753 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 1nvwS1 PHE 754 H 0.09 0.16 0.12 -0.55 8.34 8.15 1nvwS1 PHE 754 HA -0.00 0.23 1.05 -0.75 4.62 5.15 1nvwS1 PHE 754 HB2 0.01 -0.00 0.06 -0.04 3.15 3.17 1nvwS1 PHE 754 HB3 0.01 0.06 -0.04 -0.04 3.06 3.04 1nvwS1 PHE 754 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.16 1nvwS1 PHE 754 HE2 0.02 0.10 -0.11 -0.04 7.38 7.35 1nvwS1 PHE 754 HZ 0.04 0.06 -0.61 -0.04 7.32 6.77 1nvwS1 GLN 755 H 0.27 0.14 0.14 -0.55 8.47 8.47 1nvwS1 GLN 755 HA 0.07 0.03 0.42 -0.75 4.36 4.13 1nvwS1 GLN 755 HB2 0.10 -0.07 0.20 -0.04 2.15 2.35 1nvwS1 GLN 755 HB3 0.05 -0.00 0.05 -0.04 2.02 2.08 1nvwS1 GLN 755 HG2 0.10 0.02 0.11 -0.04 2.40 2.58 1nvwS1 GLN 755 HG3 0.07 0.04 0.07 -0.04 2.39 2.52 1nvwS1 GLN 755 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1nvwS1 GLN 755 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 1nvwS1 SER 756 H 0.06 0.04 -0.02 -0.55 8.46 8.00 1nvwS1 SER 756 HA 0.03 0.19 0.76 -0.75 4.49 4.72 1nvwS1 SER 756 HB2 -0.00 -0.08 0.17 -0.04 3.95 3.99 1nvwS1 SER 756 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1nvwS1 SER 757 H -0.00 0.12 0.11 -0.55 8.46 8.14 1nvwS1 SER 757 HA 0.01 0.23 0.87 -0.75 4.49 4.84 1nvwS1 SER 757 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.87 1nvwS1 SER 757 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.89 1nvwS1 PRO 758 HA -0.11 0.23 0.44 -0.51 4.44 4.49 1nvwS1 PRO 758 HB2 -0.05 -0.03 -0.10 -0.04 2.28 2.05 1nvwS1 PRO 758 HB3 -0.13 0.01 -0.32 -0.04 2.02 1.54 1nvwS1 PRO 758 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1nvwS1 PRO 758 HG3 0.00 0.01 -0.04 -0.04 2.03 1.96 1nvwS1 PRO 758 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1nvwS1 PRO 758 HD3 -0.06 0.17 0.09 -0.04 3.65 3.81 1nvwS1 PRO 759 HA -0.04 0.04 0.44 -0.51 4.44 4.38 1nvwS1 PRO 759 HB2 -0.06 0.06 0.01 -0.04 2.28 2.25 1nvwS1 PRO 759 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1nvwS1 PRO 759 HG2 -0.07 -0.07 0.04 -0.04 2.03 1.89 1nvwS1 PRO 759 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1nvwS1 PRO 759 HD2 -0.09 0.22 0.32 -0.04 3.68 4.10 1nvwS1 PRO 759 HD3 -0.07 0.15 0.23 -0.04 3.65 3.92 1nvwS1 THR 760 H -0.03 0.16 0.16 -0.55 8.28 8.03 1nvwS1 THR 760 HA -0.00 -0.00 0.46 -0.75 4.39 4.09 1nvwS1 THR 760 HB -0.01 0.05 0.07 -0.04 4.32 4.38 1nvwS1 THR 760 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 1nvwS1 VAL 761 H 0.00 0.07 0.16 -0.55 8.24 7.92 1nvwS1 VAL 761 HA -0.17 0.04 0.41 -0.75 4.13 3.65 1nvwS1 VAL 761 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 1nvwS1 VAL 761 HG13 -0.50 -0.03 -0.16 -0.04 0.97 0.24 1nvwS1 VAL 761 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.90 1nvwS1 GLU 762 H -0.34 0.07 0.17 -0.55 8.60 7.96 1nvwS1 GLU 762 HA -0.12 0.20 0.80 -0.75 4.29 4.42 1nvwS1 GLU 762 HB2 -0.57 -0.19 0.09 -0.04 2.09 1.38 1nvwS1 GLU 762 HB3 -0.56 0.07 -0.01 -0.04 1.99 1.45 1nvwS1 GLU 762 HG2 -0.21 0.26 -0.07 -0.04 2.34 2.28 1nvwS1 GLU 762 HG3 -0.34 -0.05 -0.00 -0.04 2.34 1.91 1nvwS1 TRP 763 H 0.21 0.25 0.21 -0.55 7.97 8.09 1nvwS1 TRP 763 HA 0.05 0.04 1.00 -0.75 4.62 4.96 1nvwS1 TRP 763 HB2 0.04 0.01 0.07 -0.04 3.23 3.31 1nvwS1 TRP 763 HB3 0.03 0.23 0.05 -0.04 3.23 3.49 1nvwS1 TRP 763 HD1 0.01 0.10 -0.07 -0.04 7.22 7.22 1nvwS1 TRP 763 HE1 0.01 -0.00 -0.10 -0.04 10.20 10.07 1nvwS1 TRP 763 HE3 -0.07 0.20 -0.12 -0.04 7.59 7.57 1nvwS1 TRP 763 HZ2 0.04 -0.03 -0.05 -0.04 7.44 7.36 1nvwS1 TRP 763 HZ3 -0.30 -0.02 -0.30 -0.04 7.13 6.47 1nvwS1 TRP 763 HH2 0.15 -0.13 -0.12 -0.04 7.19 7.05 1nvwS1 HIS 764 H 0.36 0.10 0.07 -0.55 8.41 8.39 1nvwS1 HIS 764 HA 0.07 0.19 0.79 -0.75 4.63 4.93 1nvwS1 HIS 764 HB2 -0.11 -0.11 -0.21 -0.04 3.26 2.80 1nvwS1 HIS 764 HB3 -0.03 0.13 -0.10 -0.04 3.20 3.15 1nvwS1 HIS 764 HD2 -0.06 0.00 0.03 -0.04 6.97 6.89 1nvwS1 HIS 764 HE1 -0.10 0.14 0.01 -0.04 7.75 7.76 1nvwS1 ILE 765 H -0.45 0.26 0.17 -0.55 8.25 7.68 1nvwS1 ILE 765 HA -0.23 0.07 0.51 -0.75 4.18 3.77 1nvwS1 ILE 765 HB -0.34 -0.04 0.21 -0.04 1.89 1.68 1nvwS1 ILE 765 HG12 -0.48 -0.02 0.03 -0.04 1.49 0.97 1nvwS1 ILE 765 HG13 -1.56 -0.01 0.10 -0.04 1.21 -0.31 1nvwS1 ILE 765 HG23 -0.21 -0.02 -0.07 -0.04 0.93 0.59 1nvwS1 ILE 765 HD13 -0.31 0.02 -0.02 -0.04 0.88 0.53 1nvwS1 SER 766 H -0.01 0.48 0.07 -0.55 8.46 8.46 1nvwS1 SER 766 HA 0.08 0.05 0.47 -0.75 4.49 4.33 1nvwS1 SER 766 HB2 0.07 -0.06 -0.12 -0.04 3.95 3.80 1nvwS1 SER 766 HB3 0.36 0.03 -0.14 -0.04 3.93 4.14 1nvwS1 ARG 767 H 0.13 0.10 0.15 -0.55 8.46 8.29 1nvwS1 ARG 767 HA -0.35 0.25 0.86 -0.75 4.34 4.34 1nvwS1 ARG 767 HB2 0.13 -0.06 0.03 -0.04 1.90 1.96 1nvwS1 ARG 767 HB3 -0.20 0.04 0.08 -0.04 1.80 1.68 1nvwS1 ARG 767 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.59 1nvwS1 ARG 767 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.54 1nvwS1 ARG 767 HD2 0.01 0.19 -0.67 -0.04 3.22 2.70 1nvwS1 ARG 767 HD3 -0.01 0.06 -0.14 -0.04 3.22 3.09 1nvwS1 PRO 768 HA -0.60 -0.05 0.36 -0.51 4.44 3.63 1nvwS1 PRO 768 HB2 -0.37 0.05 0.05 -0.04 2.28 1.96 1nvwS1 PRO 768 HB3 -0.31 0.01 0.06 -0.04 2.02 1.74 1nvwS1 PRO 768 HG2 -0.69 0.08 0.06 -0.04 2.03 1.44 1nvwS1 PRO 768 HG3 -2.20 0.04 0.04 -0.04 2.03 -0.14 1nvwS1 PRO 768 HD2 -0.59 0.13 0.16 -0.04 3.68 3.34 1nvwS1 PRO 768 HD3 -1.42 0.20 0.18 -0.04 3.65 2.57 1nvwS1 GLY 769 H -0.05 0.07 0.09 -0.55 8.43 8.00 1nvwS1 GLY 769 HA2 -0.14 -0.01 0.40 -0.51 4.01 3.75 1nvwS1 GLY 769 HA3 -0.31 0.21 0.62 -0.51 4.01 4.02 1nvwS1 HIS 770 H -0.21 0.55 -0.56 -0.55 8.41 7.65 1nvwS1 HIS 770 HA -0.09 0.14 0.69 -0.75 4.63 4.62 1nvwS1 HIS 770 HB2 0.01 0.03 0.21 -0.04 3.26 3.47 1nvwS1 HIS 770 HB3 -0.02 -0.07 0.18 -0.04 3.20 3.25 1nvwS1 HIS 770 HD2 -0.05 -0.01 -0.03 -0.04 6.97 6.84 1nvwS1 HIS 770 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.64 1nvwS1 ILE 771 H -0.26 0.52 -0.19 -0.55 8.25 7.77 1nvwS1 ILE 771 HA -1.99 0.02 0.27 -0.75 4.18 1.72 1nvwS1 ILE 771 HB -0.56 0.05 0.07 -0.04 1.89 1.41 1nvwS1 ILE 771 HG12 -0.16 -0.00 -0.02 -0.04 1.49 1.27 1nvwS1 ILE 771 HG13 -0.17 0.07 -0.47 -0.04 1.21 0.59 1nvwS1 ILE 771 HG23 -0.28 0.04 -0.03 -0.04 0.93 0.63 1nvwS1 ILE 771 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.73 1nvwS1 GLU 772 H -0.09 0.02 -0.59 -0.55 8.60 7.39 1nvwS1 GLU 772 HA -0.03 0.16 0.48 -0.75 4.29 4.14 1nvwS1 GLU 772 HB2 0.02 0.02 -0.08 -0.04 2.09 2.01 1nvwS1 GLU 772 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1nvwS1 GLU 772 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 1nvwS1 GLU 772 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1nvwS1 THR 773 H 0.04 0.33 -0.15 -0.55 8.28 7.96 1nvwS1 THR 773 HA 0.09 0.18 0.64 -0.75 4.39 4.54 1nvwS1 THR 773 HB 0.06 -0.04 -0.03 -0.04 4.32 4.28 1nvwS1 THR 773 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1nvwS1 PHE 774 H 0.28 0.07 -0.27 -0.55 8.34 7.87 1nvwS1 PHE 774 HA -0.19 -0.11 0.24 -0.75 4.62 3.80 1nvwS1 PHE 774 HB2 -0.36 0.20 0.01 -0.04 3.15 2.97 1nvwS1 PHE 774 HB3 -1.22 -0.00 -0.11 -0.04 3.06 1.69 1nvwS1 PHE 774 HD2 -0.15 -0.00 -0.07 -0.04 7.28 7.02 1nvwS1 PHE 774 HE2 0.13 -0.01 -0.42 -0.04 7.38 7.03 1nvwS1 PHE 774 HZ 0.33 -0.12 -0.23 -0.04 7.32 7.27 1nvwS1 ASP 775 H -0.15 0.18 0.21 -0.55 8.40 8.10 1nvwS1 ASP 775 HA 0.26 0.16 0.43 -0.75 4.63 4.72 1nvwS1 ASP 775 HB2 0.16 0.35 -0.29 -0.04 2.71 2.89 1nvwS1 ASP 775 HB3 0.12 -0.25 -0.00 -0.04 2.70 2.53 1nvwS1 LEU 776 H 0.39 0.23 0.12 -0.55 8.37 8.57 1nvwS1 LEU 776 HA 0.45 0.07 0.33 -0.75 4.35 4.45 1nvwS1 LEU 776 HB2 -0.09 0.04 0.09 -0.04 1.64 1.63 1nvwS1 LEU 776 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1nvwS1 LEU 776 HG 0.03 0.03 -0.32 -0.04 1.64 1.34 1nvwS1 LEU 776 HD13 0.26 -0.00 -0.00 -0.04 0.93 1.15 1nvwS1 LEU 776 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.71 1nvwS1 LEU 777 H 0.04 0.01 -0.21 -0.55 8.37 7.66 1nvwS1 LEU 777 HA -0.02 0.28 0.86 -0.75 4.35 4.71 1nvwS1 LEU 777 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 1nvwS1 LEU 777 HB3 -0.04 0.10 0.02 -0.04 1.64 1.68 1nvwS1 LEU 777 HG -0.12 -0.09 -0.10 -0.04 1.64 1.29 1nvwS1 LEU 777 HD13 -0.60 0.01 -0.03 -0.04 0.93 0.26 1nvwS1 LEU 777 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.70 1nvwS1 THR 778 H -0.08 0.01 -0.16 -0.55 8.28 7.50 1nvwS1 THR 778 HA -0.23 0.17 0.60 -0.75 4.39 4.17 1nvwS1 THR 778 HB -0.19 -0.11 -0.01 -0.04 4.32 3.97 1nvwS1 THR 778 HG23 -0.64 0.01 -0.05 -0.04 1.22 0.50 1nvwS1 LEU 779 H -0.04 0.36 -0.15 -0.55 8.37 8.00 1nvwS1 LEU 779 HA -0.06 0.02 0.67 -0.75 4.35 4.23 1nvwS1 LEU 779 HB2 -0.06 0.16 -0.02 -0.04 1.64 1.68 1nvwS1 LEU 779 HB3 -0.14 0.02 -0.06 -0.04 1.64 1.42 1nvwS1 LEU 779 HG -0.47 -0.17 -0.02 -0.04 1.64 0.94 1nvwS1 LEU 779 HD13 -0.43 0.02 -0.10 -0.04 0.93 0.37 1nvwS1 LEU 779 HD23 -0.92 0.00 -0.06 -0.04 0.89 -0.13 1nvwS1 HIS 780 H -0.01 0.11 0.11 -0.55 8.41 8.08 1nvwS1 HIS 780 HA -0.14 0.24 0.45 -0.75 4.63 4.42 1nvwS1 HIS 780 HB2 -0.06 -0.02 -0.25 -0.04 3.26 2.89 1nvwS1 HIS 780 HB3 -0.19 -0.11 0.03 -0.04 3.20 2.89 1nvwS1 HIS 780 HD2 0.00 0.22 -0.24 -0.04 6.97 6.91 1nvwS1 HIS 780 HE1 -0.10 0.33 0.01 -0.04 7.75 7.94 1nvwS1 PRO 781 HA -0.01 0.07 0.35 -0.51 4.44 4.34 1nvwS1 PRO 781 HB2 -0.07 0.02 -0.11 -0.04 2.28 2.08 1nvwS1 PRO 781 HB3 -0.08 0.12 0.11 -0.04 2.02 2.12 1nvwS1 PRO 781 HG2 -0.02 0.05 -0.04 -0.04 2.03 1.98 1nvwS1 PRO 781 HG3 -0.19 -0.01 0.01 -0.04 2.03 1.80 1nvwS1 PRO 781 HD2 -0.91 0.09 0.20 -0.04 3.68 3.02 1nvwS1 PRO 781 HD3 -0.36 0.28 0.24 -0.04 3.65 3.77 1nvwS1 ILE 782 H 0.50 0.18 -0.30 -0.55 8.25 8.08 1nvwS1 ILE 782 HA -0.08 0.11 0.36 -0.75 4.18 3.81 1nvwS1 ILE 782 HB -0.49 -0.07 0.00 -0.04 1.89 1.30 1nvwS1 ILE 782 HG12 -0.05 0.04 -0.05 -0.04 1.49 1.40 1nvwS1 ILE 782 HG13 0.16 0.05 -0.01 -0.04 1.21 1.37 1nvwS1 ILE 782 HG23 -0.18 0.02 -0.16 -0.04 0.93 0.56 1nvwS1 ILE 782 HD13 -0.16 -0.01 -0.41 -0.04 0.88 0.25 1nvwS1 GLU 783 H -0.12 0.14 -0.23 -0.55 8.60 7.84 1nvwS1 GLU 783 HA -0.18 0.06 0.43 -0.75 4.29 3.84 1nvwS1 GLU 783 HB2 -0.32 0.10 0.20 -0.04 2.09 2.02 1nvwS1 GLU 783 HB3 -0.26 0.02 0.06 -0.04 1.99 1.77 1nvwS1 GLU 783 HG2 -0.68 0.09 0.05 -0.04 2.34 1.76 1nvwS1 GLU 783 HG3 -0.32 -0.08 0.01 -0.04 2.34 1.91 1nvwS1 ILE 784 H -0.03 0.50 -0.22 -0.55 8.25 7.94 1nvwS1 ILE 784 HA 0.11 -0.02 0.33 -0.75 4.18 3.84 1nvwS1 ILE 784 HB 0.03 0.13 0.08 -0.04 1.89 2.08 1nvwS1 ILE 784 HG12 0.34 -0.08 -0.09 -0.04 1.49 1.61 1nvwS1 ILE 784 HG13 0.07 0.12 -0.24 -0.04 1.21 1.11 1nvwS1 ILE 784 HG23 0.19 -0.00 -0.14 -0.04 0.93 0.94 1nvwS1 ILE 784 HD13 0.26 0.00 -0.10 -0.04 0.88 1.00 1nvwS1 ALA 785 H -0.15 0.53 -0.21 -0.55 8.40 8.03 1nvwS1 ALA 785 HA -0.36 0.01 0.38 -0.75 4.34 3.62 1nvwS1 ALA 785 HB3 -0.37 0.04 0.06 -0.04 1.41 1.11 1nvwS1 ARG 786 H -0.11 0.44 -0.16 -0.55 8.46 8.08 1nvwS1 ARG 786 HA -0.09 0.08 0.37 -0.75 4.34 3.95 1nvwS1 ARG 786 HB2 -0.12 -0.00 0.17 -0.04 1.90 1.91 1nvwS1 ARG 786 HB3 -0.10 -0.02 -0.07 -0.04 1.80 1.57 1nvwS1 ARG 786 HG2 -0.09 0.02 -0.02 -0.04 1.67 1.53 1nvwS1 ARG 786 HG3 -0.11 0.12 0.02 -0.04 1.67 1.66 1nvwS1 ARG 786 HD2 -0.16 -0.12 -0.14 -0.04 3.22 2.77 1nvwS1 ARG 786 HD3 -0.12 -0.00 -0.06 -0.04 3.22 3.00 1nvwS1 GLN 787 H -0.07 0.73 -0.03 -0.55 8.47 8.56 1nvwS1 GLN 787 HA -0.03 0.04 0.45 -0.75 4.36 4.06 1nvwS1 GLN 787 HB2 0.05 0.11 0.06 -0.04 2.15 2.32 1nvwS1 GLN 787 HB3 0.10 -0.07 -0.07 -0.04 2.02 1.93 1nvwS1 GLN 787 HG2 -0.07 0.18 0.08 -0.04 2.40 2.55 1nvwS1 GLN 787 HG3 0.01 -0.13 -0.01 -0.04 2.39 2.22 1nvwS1 GLN 787 HE21 -0.03 0.35 0.12 -0.04 6.97 7.37 1nvwS1 GLN 787 HE22 -0.09 0.02 -0.02 -0.04 7.69 7.55 1nvwS1 LEU 788 H -0.11 0.59 -0.17 -0.55 8.37 8.14 1nvwS1 LEU 788 HA -0.12 0.01 0.43 -0.75 4.35 3.91 1nvwS1 LEU 788 HB2 0.12 0.18 0.13 -0.04 1.64 2.04 1nvwS1 LEU 788 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.60 1nvwS1 LEU 788 HG -1.02 0.00 0.04 -0.04 1.64 0.63 1nvwS1 LEU 788 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1nvwS1 LEU 788 HD23 -0.38 -0.01 -0.00 -0.04 0.89 0.45 1nvwS1 THR 789 H 0.01 0.47 -0.38 -0.55 8.28 7.83 1nvwS1 THR 789 HA -0.14 -0.05 0.41 -0.75 4.39 3.86 1nvwS1 THR 789 HB -0.19 0.14 0.15 -0.04 4.32 4.38 1nvwS1 THR 789 HG23 -0.71 -0.01 -0.12 -0.04 1.22 0.33 1nvwS1 LEU 790 H -0.10 0.36 -0.30 -0.55 8.37 7.79 1nvwS1 LEU 790 HA -0.06 0.08 0.46 -0.75 4.35 4.08 1nvwS1 LEU 790 HB2 -0.03 0.07 0.18 -0.04 1.64 1.82 1nvwS1 LEU 790 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 1nvwS1 LEU 790 HG -0.08 0.10 -0.05 -0.04 1.64 1.56 1nvwS1 LEU 790 HD13 -0.00 -0.05 -0.28 -0.04 0.93 0.56 1nvwS1 LEU 790 HD23 0.06 0.01 -0.00 -0.04 0.89 0.91 1nvwS1 LEU 791 H -0.06 0.57 -0.06 -0.55 8.37 8.28 1nvwS1 LEU 791 HA -0.05 0.01 0.41 -0.75 4.35 3.97 1nvwS1 LEU 791 HB2 -0.08 0.08 0.23 -0.04 1.64 1.83 1nvwS1 LEU 791 HB3 -0.27 0.01 -0.01 -0.04 1.64 1.33 1nvwS1 LEU 791 HG 0.02 -0.06 0.03 -0.04 1.64 1.59 1nvwS1 LEU 791 HD13 0.11 0.02 -0.09 -0.04 0.93 0.93 1nvwS1 LEU 791 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1nvwS1 GLU 792 H -0.14 0.79 -0.03 -0.55 8.60 8.67 1nvwS1 GLU 792 HA -0.17 -0.03 0.36 -0.75 4.29 3.70 1nvwS1 GLU 792 HB2 -0.11 0.15 0.13 -0.04 2.09 2.22 1nvwS1 GLU 792 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1nvwS1 GLU 792 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1nvwS1 GLU 792 HG3 -0.26 -0.02 0.01 -0.04 2.34 2.04 1nvwS1 SER 793 H -0.01 0.39 -0.50 -0.55 8.46 7.78 1nvwS1 SER 793 HA 0.19 0.04 0.55 -0.75 4.49 4.51 1nvwS1 SER 793 HB2 0.14 0.10 0.14 -0.04 3.95 4.29 1nvwS1 SER 793 HB3 0.14 0.02 0.19 -0.04 3.93 4.24 1nvwS1 ASP 794 H 0.05 0.59 0.03 -0.55 8.40 8.52 1nvwS1 ASP 794 HA 0.08 0.06 0.44 -0.75 4.63 4.47 1nvwS1 ASP 794 HB2 0.01 0.08 0.19 -0.04 2.71 2.96 1nvwS1 ASP 794 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 1nvwS1 LEU 795 H -0.00 0.55 -0.13 -0.55 8.37 8.24 1nvwS1 LEU 795 HA -0.01 -0.00 0.35 -0.75 4.35 3.93 1nvwS1 LEU 795 HB2 -0.02 0.10 0.11 -0.04 1.64 1.78 1nvwS1 LEU 795 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.50 1nvwS1 LEU 795 HG -0.11 0.15 0.00 -0.04 1.64 1.65 1nvwS1 LEU 795 HD13 -0.29 -0.03 -0.07 -0.04 0.93 0.51 1nvwS1 LEU 795 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 1nvwS1 TYR 796 H 0.19 0.43 -0.29 -0.55 8.29 8.06 1nvwS1 TYR 796 HA 0.15 -0.09 0.46 -0.75 4.56 4.33 1nvwS1 TYR 796 HB2 0.12 -0.05 0.19 -0.04 3.06 3.28 1nvwS1 TYR 796 HB3 0.11 0.18 0.29 -0.04 2.98 3.52 1nvwS1 TYR 796 HD2 0.24 0.01 -0.01 -0.04 7.15 7.35 1nvwS1 TYR 796 HE2 -0.14 -0.04 -0.29 -0.04 6.85 6.34 1nvwS1 ARG 797 H 0.15 0.69 0.05 -0.55 8.46 8.80 1nvwS1 ARG 797 HA -0.11 0.04 0.43 -0.75 4.34 3.95 1nvwS1 ARG 797 HB2 0.06 -0.03 0.08 -0.04 1.90 1.97 1nvwS1 ARG 797 HB3 0.05 0.02 0.18 -0.04 1.80 2.01 1nvwS1 ARG 797 HG2 0.23 0.02 0.13 -0.04 1.67 2.01 1nvwS1 ARG 797 HG3 0.23 0.40 0.20 -0.04 1.67 2.46 1nvwS1 ARG 797 HD2 0.19 -0.12 -0.09 -0.04 3.22 3.15 1nvwS1 ARG 797 HD3 0.12 -0.11 -0.03 -0.04 3.22 3.16 1nvwS1 ALA 798 H -0.03 0.24 -0.75 -0.55 8.40 7.31 1nvwS1 ALA 798 HA -0.04 0.13 0.69 -0.75 4.34 4.36 1nvwS1 ALA 798 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1nvwS1 VAL 799 H -0.12 0.45 -0.15 -0.55 8.24 7.87 1nvwS1 VAL 799 HA -0.11 -0.13 0.52 -0.75 4.13 3.65 1nvwS1 VAL 799 HB -0.03 0.10 0.09 -0.04 2.12 2.23 1nvwS1 VAL 799 HG13 -0.24 -0.04 -0.11 -0.04 0.97 0.54 1nvwS1 VAL 799 HG23 -0.29 0.01 -0.04 -0.04 0.95 0.59 1nvwS1 GLN 800 H -0.07 0.01 0.24 -0.55 8.47 8.10 1nvwS1 GLN 800 HA -0.05 0.32 0.76 -0.75 4.36 4.63 1nvwS1 GLN 800 HB2 -0.06 -0.11 0.15 -0.04 2.15 2.09 1nvwS1 GLN 800 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 1nvwS1 GLN 800 HG2 -0.04 0.14 0.05 -0.04 2.40 2.51 1nvwS1 GLN 800 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 1nvwS1 GLN 800 HE21 -0.06 0.10 -0.12 -0.04 6.97 6.85 1nvwS1 GLN 800 HE22 -0.05 0.17 -0.33 -0.04 7.69 7.44 1nvwS1 PRO 801 HA 0.01 0.06 0.48 -0.51 4.44 4.47 1nvwS1 PRO 801 HB2 0.11 0.06 0.11 -0.04 2.28 2.52 1nvwS1 PRO 801 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1nvwS1 PRO 801 HG2 0.04 0.09 0.10 -0.04 2.03 2.22 1nvwS1 PRO 801 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 1nvwS1 PRO 801 HD2 0.02 0.12 0.26 -0.04 3.68 4.04 1nvwS1 PRO 801 HD3 -0.03 0.28 0.26 -0.04 3.65 4.13 1nvwS1 SER 802 H -0.00 0.17 -0.17 -0.55 8.46 7.92 1nvwS1 SER 802 HA 0.01 0.08 0.45 -0.75 4.49 4.28 1nvwS1 SER 802 HB2 -0.41 0.02 0.12 -0.04 3.95 3.65 1nvwS1 SER 802 HB3 -0.30 0.02 0.14 -0.04 3.93 3.74 1nvwS1 GLU 803 H -0.04 0.38 -0.47 -0.55 8.60 7.92 1nvwS1 GLU 803 HA 0.01 0.25 0.56 -0.75 4.29 4.36 1nvwS1 GLU 803 HB2 -0.07 0.11 0.07 -0.04 2.09 2.16 1nvwS1 GLU 803 HB3 -0.03 -0.16 0.21 -0.04 1.99 1.97 1nvwS1 GLU 803 HG2 -0.06 0.36 0.16 -0.04 2.34 2.76 1nvwS1 GLU 803 HG3 -0.07 -0.06 0.09 -0.04 2.34 2.26 1nvwS1 LEU 804 H 0.06 0.51 -0.19 -0.55 8.37 8.20 1nvwS1 LEU 804 HA 0.33 0.10 0.96 -0.75 4.35 4.99 1nvwS1 LEU 804 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 1nvwS1 LEU 804 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 1nvwS1 LEU 804 HG -0.03 0.06 -0.17 -0.04 1.64 1.47 1nvwS1 LEU 804 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 1nvwS1 LEU 804 HD23 -0.33 0.02 -0.17 -0.04 0.89 0.37 1nvwS1 VAL 805 H 0.09 0.42 0.17 -0.55 8.24 8.36 1nvwS1 VAL 805 HA 0.09 -0.01 0.43 -0.75 4.13 3.88 1nvwS1 VAL 805 HB 0.04 0.05 0.12 -0.04 2.12 2.28 1nvwS1 VAL 805 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.92 1nvwS1 VAL 805 HG23 0.04 0.10 0.05 -0.04 0.95 1.10 1nvwS1 GLY 806 H 0.03 0.15 0.19 -0.55 8.43 8.25 1nvwS1 GLY 806 HA2 -0.02 0.04 0.34 -0.51 4.01 3.85 1nvwS1 GLY 806 HA3 -0.02 0.09 0.39 -0.51 4.01 3.95 1nvwS1 SER 807 H 0.08 0.28 -0.27 -0.55 8.46 8.00 1nvwS1 SER 807 HA -0.62 0.09 0.26 -0.75 4.49 3.47 1nvwS1 SER 807 HB2 -0.28 0.15 -0.06 -0.04 3.95 3.71 1nvwS1 SER 807 HB3 -0.67 -0.06 0.15 -0.04 3.93 3.31 1nvwS1 VAL 808 H 0.03 0.40 -0.56 -0.55 8.24 7.56 1nvwS1 VAL 808 HA -0.12 0.04 0.32 -0.75 4.13 3.62 1nvwS1 VAL 808 HB -0.00 -0.12 -0.03 -0.04 2.12 1.92 1nvwS1 VAL 808 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1nvwS1 VAL 808 HG23 0.10 0.09 -0.21 -0.04 0.95 0.89 1nvwS1 TRP 809 H 0.24 0.18 -0.36 -0.55 7.97 7.48 1nvwS1 TRP 809 HA -0.04 0.05 0.45 -0.75 4.62 4.32 1nvwS1 TRP 809 HB2 -0.06 -0.05 0.13 -0.04 3.23 3.22 1nvwS1 TRP 809 HB3 -0.05 0.23 0.13 -0.04 3.23 3.50 1nvwS1 TRP 809 HD1 -0.03 -0.02 -0.13 -0.04 7.22 7.00 1nvwS1 TRP 809 HE1 -0.00 -0.03 -0.10 -0.04 10.20 10.02 1nvwS1 TRP 809 HE3 -0.02 0.16 0.10 -0.04 7.59 7.78 1nvwS1 TRP 809 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 1nvwS1 TRP 809 HZ3 0.01 0.32 0.14 -0.04 7.13 7.56 1nvwS1 TRP 809 HH2 0.02 -0.02 0.04 -0.04 7.19 7.19 1nvwS1 THR 810 H -0.60 0.37 -0.53 -0.55 8.28 6.97 1nvwS1 THR 810 HA -0.26 0.18 0.92 -0.75 4.39 4.48 1nvwS1 THR 810 HB -0.31 -0.05 0.10 -0.04 4.32 4.01 1nvwS1 THR 810 HG23 -1.15 -0.03 -0.12 -0.04 1.22 -0.12 1nvwS1 LYS 811 H -0.19 0.23 -0.11 -0.55 8.42 7.80 1nvwS1 LYS 811 HA -0.10 0.12 0.57 -0.75 4.32 4.15 1nvwS1 LYS 811 HB2 -0.08 0.05 0.05 -0.04 1.87 1.85 1nvwS1 LYS 811 HB3 -0.07 -0.13 0.15 -0.04 1.79 1.70 1nvwS1 LYS 811 HG2 -0.16 0.13 0.04 -0.04 1.46 1.42 1nvwS1 LYS 811 HG3 -0.09 0.01 0.01 -0.04 1.46 1.35 1nvwS1 LYS 811 HD2 -0.09 -0.07 0.03 -0.04 1.69 1.52 1nvwS1 LYS 811 HD3 -0.15 -0.00 -0.16 -0.04 1.68 1.33 1nvwS1 LYS 811 HE2 -0.17 0.17 -0.06 -0.04 2.99 2.88 1nvwS1 LYS 811 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 1nvwS1 GLU 812 H -0.05 0.15 0.16 -0.55 8.60 8.31 1nvwS1 GLU 812 HA -0.03 0.18 0.47 -0.75 4.29 4.16 1nvwS1 GLU 812 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1nvwS1 GLU 812 HB3 -0.03 0.04 0.13 -0.04 1.99 2.09 1nvwS1 GLU 812 HG2 -0.03 -0.04 0.12 -0.04 2.34 2.35 1nvwS1 GLU 812 HG3 -0.02 0.02 -0.11 -0.04 2.34 2.19 1nvwS1 ASP 813 H -0.03 0.10 -0.31 -0.55 8.40 7.61 1nvwS1 ASP 813 HA -0.01 0.18 0.74 -0.75 4.63 4.79 1nvwS1 ASP 813 HB2 -0.02 0.03 0.07 -0.04 2.71 2.74 1nvwS1 ASP 813 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.81 1nvwS1 LYS 814 H -0.01 0.38 -0.58 -0.55 8.42 7.66 1nvwS1 LYS 814 HA 0.02 0.12 0.32 -0.75 4.32 4.02 1nvwS1 LYS 814 HB2 0.07 -0.02 0.03 -0.04 1.87 1.91 1nvwS1 LYS 814 HB3 -0.01 0.17 -0.09 -0.04 1.79 1.82 1nvwS1 LYS 814 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.39 1nvwS1 LYS 814 HG3 0.02 -0.08 -0.13 -0.04 1.46 1.23 1nvwS1 LYS 814 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1nvwS1 LYS 814 HD3 -0.00 0.13 -0.08 -0.04 1.68 1.68 1nvwS1 LYS 814 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nvwS1 LYS 814 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 1nvwS1 GLU 815 H 0.00 0.16 -0.25 -0.55 8.60 7.97 1nvwS1 GLU 815 HA 0.01 0.09 0.29 -0.75 4.29 3.92 1nvwS1 GLU 815 HB2 0.00 0.00 -0.04 -0.04 2.09 2.00 1nvwS1 GLU 815 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 1nvwS1 GLU 815 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1nvwS1 GLU 815 HG3 0.00 0.02 0.01 -0.04 2.34 2.34 1nvwS1 ILE 816 H -0.00 0.17 -0.46 -0.55 8.25 7.41 1nvwS1 ILE 816 HA -0.01 0.14 0.66 -0.75 4.18 4.22 1nvwS1 ILE 816 HB -0.01 0.09 0.12 -0.04 1.89 2.05 1nvwS1 ILE 816 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.45 1nvwS1 ILE 816 HG13 -0.00 -0.12 -0.10 -0.04 1.21 0.96 1nvwS1 ILE 816 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1nvwS1 ILE 816 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.83 1nvwS1 ASN 817 H -0.00 0.36 0.03 -0.55 8.53 8.37 1nvwS1 ASN 817 HA -0.03 0.17 0.76 -0.75 4.76 4.90 1nvwS1 ASN 817 HB2 0.00 0.02 -0.03 -0.04 2.88 2.83 1nvwS1 ASN 817 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 1nvwS1 ASN 817 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 1nvwS1 ASN 817 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1nvwS1 SER 818 H 0.01 0.67 -0.06 -0.55 8.46 8.54 1nvwS1 SER 818 HA -0.01 0.14 0.95 -0.75 4.49 4.81 1nvwS1 SER 818 HB2 0.10 0.08 0.16 -0.04 3.95 4.25 1nvwS1 SER 818 HB3 0.05 -0.14 0.23 -0.04 3.93 4.03 1nvwS1 PRO 819 HA -0.01 0.05 0.42 -0.51 4.44 4.38 1nvwS1 PRO 819 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1nvwS1 PRO 819 HB3 -0.01 0.23 0.11 -0.04 2.02 2.31 1nvwS1 PRO 819 HG2 -0.03 -0.14 0.05 -0.04 2.03 1.87 1nvwS1 PRO 819 HG3 -0.02 0.13 0.00 -0.04 2.03 2.10 1nvwS1 PRO 819 HD2 -0.04 0.22 -0.47 -0.04 3.68 3.35 1nvwS1 PRO 819 HD3 -0.02 0.22 -0.59 -0.04 3.65 3.22 1nvwS1 ASN 820 H -0.05 0.19 -0.11 -0.55 8.53 8.01 1nvwS1 ASN 820 HA -0.05 0.10 0.43 -0.75 4.76 4.49 1nvwS1 ASN 820 HB2 -0.09 -0.10 0.05 -0.04 2.88 2.70 1nvwS1 ASN 820 HB3 -0.08 0.10 -0.20 -0.04 2.79 2.57 1nvwS1 ASN 820 HD21 -0.04 0.02 0.05 -0.04 7.03 7.02 1nvwS1 ASN 820 HD22 -0.06 -0.10 0.10 -0.04 7.74 7.64 1nvwS1 LEU 821 H -0.12 0.10 -0.25 -0.55 8.37 7.55 1nvwS1 LEU 821 HA -0.33 0.10 0.41 -0.75 4.35 3.77 1nvwS1 LEU 821 HB2 -0.32 0.02 0.08 -0.04 1.64 1.37 1nvwS1 LEU 821 HB3 -0.15 0.12 0.16 -0.04 1.64 1.73 1nvwS1 LEU 821 HG -0.32 -0.04 -0.27 -0.04 1.64 0.97 1nvwS1 LEU 821 HD13 -0.96 -0.01 -0.02 -0.04 0.93 -0.09 1nvwS1 LEU 821 HD23 -0.52 0.01 -0.02 -0.04 0.89 0.32 1nvwS1 LEU 822 H -0.06 0.66 -0.02 -0.55 8.37 8.40 1nvwS1 LEU 822 HA -0.03 -0.04 0.38 -0.75 4.35 3.91 1nvwS1 LEU 822 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 1nvwS1 LEU 822 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1nvwS1 LEU 822 HG 0.03 0.11 0.09 -0.04 1.64 1.82 1nvwS1 LEU 822 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 1nvwS1 LEU 822 HD23 0.07 -0.01 0.00 -0.04 0.89 0.92 1nvwS1 LYS 823 H -0.04 0.44 -0.44 -0.55 8.42 7.83 1nvwS1 LYS 823 HA 0.00 0.01 0.48 -0.75 4.32 4.05 1nvwS1 LYS 823 HB2 -0.02 0.16 0.15 -0.04 1.87 2.11 1nvwS1 LYS 823 HB3 -0.03 0.13 0.16 -0.04 1.79 2.01 1nvwS1 LYS 823 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.32 1nvwS1 LYS 823 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1nvwS1 LYS 823 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1nvwS1 LYS 823 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1nvwS1 LYS 823 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1nvwS1 LYS 823 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1nvwS1 MET 824 H -0.06 0.54 -0.07 -0.55 8.47 8.33 1nvwS1 MET 824 HA 0.02 0.01 0.45 -0.75 4.52 4.25 1nvwS1 MET 824 HB2 -0.05 0.15 0.10 -0.04 2.15 2.31 1nvwS1 MET 824 HB3 -0.12 0.10 0.18 -0.04 2.03 2.15 1nvwS1 MET 824 HG2 0.05 -0.11 0.01 -0.04 2.63 2.54 1nvwS1 MET 824 HG3 0.07 0.05 -0.22 -0.04 2.56 2.41 1nvwS1 MET 824 HE3 0.08 -0.06 -0.19 -0.04 2.10 1.90 1nvwS1 ILE 825 H -0.06 0.61 -0.04 -0.55 8.25 8.21 1nvwS1 ILE 825 HA 0.03 -0.01 0.44 -0.75 4.18 3.89 1nvwS1 ILE 825 HB -0.01 0.09 0.08 -0.04 1.89 2.01 1nvwS1 ILE 825 HG12 -0.08 -0.10 -0.00 -0.04 1.49 1.26 1nvwS1 ILE 825 HG13 -0.16 0.23 0.02 -0.04 1.21 1.26 1nvwS1 ILE 825 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1nvwS1 ILE 825 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.63 1nvwS1 ARG 826 H 0.02 0.53 -0.31 -0.55 8.46 8.15 1nvwS1 ARG 826 HA 0.03 -0.04 0.47 -0.75 4.34 4.04 1nvwS1 ARG 826 HB2 0.02 0.22 0.24 -0.04 1.90 2.34 1nvwS1 ARG 826 HB3 0.02 -0.04 0.02 -0.04 1.80 1.75 1nvwS1 ARG 826 HG2 0.02 -0.10 0.06 -0.04 1.67 1.61 1nvwS1 ARG 826 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 1nvwS1 ARG 826 HD2 0.01 0.17 -0.06 -0.04 3.22 3.30 1nvwS1 ARG 826 HD3 0.01 -0.04 0.00 -0.04 3.22 3.14 1nvwS1 HIS 827 H 0.12 0.50 -0.17 -0.55 8.41 8.32 1nvwS1 HIS 827 HA -0.01 0.05 0.43 -0.75 4.63 4.35 1nvwS1 HIS 827 HB2 -0.01 0.06 0.12 -0.04 3.26 3.39 1nvwS1 HIS 827 HB3 0.00 0.15 0.19 -0.04 3.20 3.50 1nvwS1 HIS 827 HD2 -0.00 -0.01 -0.26 -0.04 6.97 6.65 1nvwS1 HIS 827 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 1nvwS1 THR 828 H 0.15 0.48 -0.16 -0.55 8.28 8.20 1nvwS1 THR 828 HA 0.08 0.01 0.38 -0.75 4.39 4.10 1nvwS1 THR 828 HB 0.11 0.20 0.19 -0.04 4.32 4.78 1nvwS1 THR 828 HG23 0.13 -0.03 -0.14 -0.04 1.22 1.14 1nvwS1 THR 829 H 0.04 0.48 -0.24 -0.55 8.28 8.02 1nvwS1 THR 829 HA 0.07 -0.01 0.46 -0.75 4.39 4.16 1nvwS1 THR 829 HB 0.03 0.16 0.19 -0.04 4.32 4.66 1nvwS1 THR 829 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.16 1nvwS1 ASN 830 H -0.04 0.75 0.04 -0.55 8.53 8.73 1nvwS1 ASN 830 HA 0.00 -0.07 0.42 -0.75 4.76 4.36 1nvwS1 ASN 830 HB2 -0.14 0.14 0.18 -0.04 2.88 3.02 1nvwS1 ASN 830 HB3 -0.11 -0.01 -0.00 -0.04 2.79 2.63 1nvwS1 ASN 830 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 1nvwS1 ASN 830 HD22 -0.04 0.05 -0.09 -0.04 7.74 7.62 1nvwS1 LEU 831 H -0.16 0.56 -0.30 -0.55 8.37 7.92 1nvwS1 LEU 831 HA -0.12 0.02 0.51 -0.75 4.35 4.01 1nvwS1 LEU 831 HB2 -0.42 0.17 0.10 -0.04 1.64 1.45 1nvwS1 LEU 831 HB3 -0.08 0.07 0.07 -0.04 1.64 1.65 1nvwS1 LEU 831 HG -0.43 -0.07 -0.03 -0.04 1.64 1.07 1nvwS1 LEU 831 HD13 -0.24 -0.00 0.01 -0.04 0.93 0.66 1nvwS1 LEU 831 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 1nvwS1 THR 832 H 0.06 0.52 -0.05 -0.55 8.28 8.26 1nvwS1 THR 832 HA 0.33 0.08 0.45 -0.75 4.39 4.50 1nvwS1 THR 832 HB 0.12 0.08 0.20 -0.04 4.32 4.68 1nvwS1 THR 832 HG23 0.15 -0.02 -0.13 -0.04 1.22 1.19 1nvwS1 LEU 833 H 0.13 0.64 -0.12 -0.55 8.37 8.48 1nvwS1 LEU 833 HA 0.23 0.01 0.44 -0.75 4.35 4.28 1nvwS1 LEU 833 HB2 0.16 0.12 0.13 -0.04 1.64 2.00 1nvwS1 LEU 833 HB3 0.38 -0.07 -0.04 -0.04 1.64 1.87 1nvwS1 LEU 833 HG 0.15 0.20 0.05 -0.04 1.64 2.00 1nvwS1 LEU 833 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.95 1nvwS1 LEU 833 HD23 0.25 -0.02 -0.03 -0.04 0.89 1.05 1nvwS1 TRP 834 H 0.25 0.56 -0.20 -0.55 7.97 8.04 1nvwS1 TRP 834 HA 0.09 -0.02 0.45 -0.75 4.62 4.38 1nvwS1 TRP 834 HB2 -0.07 0.11 0.15 -0.04 3.23 3.37 1nvwS1 TRP 834 HB3 -0.21 0.12 0.17 -0.04 3.23 3.27 1nvwS1 TRP 834 HD1 0.03 -0.02 0.01 -0.04 7.22 7.21 1nvwS1 TRP 834 HE1 0.11 0.01 -0.03 -0.04 10.20 10.25 1nvwS1 TRP 834 HE3 -0.50 0.10 -0.05 -0.04 7.59 7.09 1nvwS1 TRP 834 HZ2 0.31 -0.10 -0.03 -0.04 7.44 7.58 1nvwS1 TRP 834 HZ3 0.31 0.01 -0.06 -0.04 7.13 7.36 1nvwS1 TRP 834 HH2 0.36 -0.06 -0.08 -0.04 7.19 7.37 1nvwS1 PHE 835 H 0.12 0.58 -0.20 -0.55 8.34 8.29 1nvwS1 PHE 835 HA -0.21 -0.02 0.39 -0.75 4.62 4.03 1nvwS1 PHE 835 HB2 0.12 0.19 0.19 -0.04 3.15 3.61 1nvwS1 PHE 835 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.99 1nvwS1 PHE 835 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 1nvwS1 PHE 835 HE2 0.28 -0.04 -0.09 -0.04 7.38 7.49 1nvwS1 PHE 835 HZ 0.28 -0.03 -0.06 -0.04 7.32 7.47 1nvwS1 GLU 836 H 0.21 0.47 -0.21 -0.55 8.60 8.53 1nvwS1 GLU 836 HA 0.08 0.03 0.40 -0.75 4.29 4.06 1nvwS1 GLU 836 HB2 0.16 0.11 0.20 -0.04 2.09 2.52 1nvwS1 GLU 836 HB3 0.07 -0.07 -0.02 -0.04 1.99 1.93 1nvwS1 GLU 836 HG2 0.10 0.01 0.08 -0.04 2.34 2.48 1nvwS1 GLU 836 HG3 0.15 0.06 0.11 -0.04 2.34 2.62 1nvwS1 LYS 837 H 0.13 0.58 -0.16 -0.55 8.42 8.42 1nvwS1 LYS 837 HA 0.09 -0.01 0.37 -0.75 4.32 4.01 1nvwS1 LYS 837 HB2 0.38 0.05 0.10 -0.04 1.87 2.35 1nvwS1 LYS 837 HB3 0.10 0.07 0.14 -0.04 1.79 2.07 1nvwS1 LYS 837 HG2 0.18 -0.03 -0.13 -0.04 1.46 1.43 1nvwS1 LYS 837 HG3 0.37 -0.03 -0.00 -0.04 1.46 1.76 1nvwS1 LYS 837 HD2 0.36 -0.02 0.01 -0.04 1.69 2.00 1nvwS1 LYS 837 HD3 0.25 -0.03 -0.02 -0.04 1.68 1.84 1nvwS1 LYS 837 HE2 0.21 -0.04 -0.03 -0.04 2.99 3.09 1nvwS1 LYS 837 HE3 0.34 -0.01 -0.00 -0.04 2.99 3.28 1nvwS1 CYS 838 H -0.19 0.65 -0.10 -0.55 8.50 8.31 1nvwS1 CYS 838 HA -0.09 -0.02 0.33 -0.75 4.58 4.04 1nvwS1 CYS 838 HB2 -0.28 0.16 0.12 -0.04 2.97 2.93 1nvwS1 CYS 838 HB3 -0.19 -0.08 -0.03 -0.04 2.97 2.64 1nvwS1 ILE 839 H -0.04 0.37 -0.43 -0.55 8.25 7.60 1nvwS1 ILE 839 HA -0.06 0.02 0.49 -0.75 4.18 3.88 1nvwS1 ILE 839 HB -0.02 0.06 0.16 -0.04 1.89 2.05 1nvwS1 ILE 839 HG12 -0.07 -0.09 -0.09 -0.04 1.49 1.20 1nvwS1 ILE 839 HG13 -0.02 0.29 0.05 -0.04 1.21 1.49 1nvwS1 ILE 839 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1nvwS1 ILE 839 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1nvwS1 VAL 840 H -0.05 0.53 0.06 -0.55 8.24 8.24 1nvwS1 VAL 840 HA -0.12 0.10 0.30 -0.75 4.13 3.66 1nvwS1 VAL 840 HB -0.17 -0.06 -0.03 -0.04 2.12 1.82 1nvwS1 VAL 840 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.81 1nvwS1 VAL 840 HG23 -0.10 0.10 -0.01 -0.04 0.95 0.90 1nvwS1 GLU 841 H -0.04 0.51 -0.41 -0.55 8.60 8.12 1nvwS1 GLU 841 HA -0.07 0.10 0.67 -0.75 4.29 4.24 1nvwS1 GLU 841 HB2 0.03 0.18 0.02 -0.04 2.09 2.28 1nvwS1 GLU 841 HB3 0.03 -0.11 0.11 -0.04 1.99 1.98 1nvwS1 GLU 841 HG2 0.11 -0.03 -0.04 -0.04 2.34 2.34 1nvwS1 GLU 841 HG3 0.11 0.04 -0.02 -0.04 2.34 2.43 1nvwS1 THR 842 H -0.07 0.54 -0.53 -0.55 8.28 7.67 1nvwS1 THR 842 HA -0.09 -0.00 0.76 -0.75 4.39 4.31 1nvwS1 THR 842 HB -0.02 0.24 0.24 -0.04 4.32 4.74 1nvwS1 THR 842 HG23 0.06 -0.03 -0.22 -0.04 1.22 0.99 1nvwS1 GLU 843 H -0.18 0.23 -0.17 -0.55 8.60 7.93 1nvwS1 GLU 843 HA -0.45 0.16 0.26 -0.75 4.29 3.50 1nvwS1 GLU 843 HB2 -0.25 -0.04 0.03 -0.04 2.09 1.79 1nvwS1 GLU 843 HB3 -1.42 0.01 -0.05 -0.04 1.99 0.49 1nvwS1 GLU 843 HG2 -0.44 0.09 -0.04 -0.04 2.34 1.90 1nvwS1 GLU 843 HG3 -0.22 0.07 -0.07 -0.04 2.34 2.08 1nvwS1 ASN 844 H -0.09 0.04 -0.21 -0.55 8.53 7.73 1nvwS1 ASN 844 HA 0.08 0.06 0.46 -0.75 4.76 4.61 1nvwS1 ASN 844 HB2 0.02 0.26 -0.25 -0.04 2.88 2.88 1nvwS1 ASN 844 HB3 -0.01 -0.13 0.06 -0.04 2.79 2.67 1nvwS1 ASN 844 HD21 0.02 -0.06 0.06 -0.04 7.03 7.01 1nvwS1 ASN 844 HD22 0.04 0.48 0.02 -0.04 7.74 8.24 1nvwS1 LEU 845 H 0.04 0.19 0.25 -0.55 8.37 8.30 1nvwS1 LEU 845 HA -0.04 0.19 0.35 -0.75 4.35 4.10 1nvwS1 LEU 845 HB2 -0.01 0.18 0.17 -0.04 1.64 1.94 1nvwS1 LEU 845 HB3 -0.00 -0.11 0.19 -0.04 1.64 1.68 1nvwS1 LEU 845 HG -0.02 -0.06 -0.29 -0.04 1.64 1.24 1nvwS1 LEU 845 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.81 1nvwS1 LEU 845 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1nvwS1 GLU 846 H 0.00 0.10 -0.04 -0.55 8.60 8.11 1nvwS1 GLU 846 HA -0.01 0.13 0.43 -0.75 4.29 4.08 1nvwS1 GLU 846 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1nvwS1 GLU 846 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1nvwS1 GLU 846 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1nvwS1 GLU 846 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1nvwS1 GLU 847 H 0.02 0.10 -0.29 -0.55 8.60 7.88 1nvwS1 GLU 847 HA 0.05 0.04 0.52 -0.75 4.29 4.15 1nvwS1 GLU 847 HB2 0.07 0.16 0.07 -0.04 2.09 2.36 1nvwS1 GLU 847 HB3 0.30 0.00 0.07 -0.04 1.99 2.32 1nvwS1 GLU 847 HG2 0.10 0.04 0.05 -0.04 2.34 2.48 1nvwS1 GLU 847 HG3 0.04 -0.03 0.06 -0.04 2.34 2.38 1nvwS1 ARG 848 H -0.02 0.62 -0.09 -0.55 8.46 8.42 1nvwS1 ARG 848 HA -0.03 0.03 0.49 -0.75 4.34 4.07 1nvwS1 ARG 848 HB2 -0.08 0.40 0.09 -0.04 1.90 2.27 1nvwS1 ARG 848 HB3 -0.08 0.00 0.09 -0.04 1.80 1.77 1nvwS1 ARG 848 HG2 -0.15 -0.13 -0.10 -0.04 1.67 1.25 1nvwS1 ARG 848 HG3 -0.10 -0.04 0.13 -0.04 1.67 1.62 1nvwS1 ARG 848 HD2 -0.12 -0.12 -0.16 -0.04 3.22 2.78 1nvwS1 ARG 848 HD3 -0.12 0.28 -0.04 -0.04 3.22 3.30 1nvwS1 VAL 849 H -0.05 0.50 -0.23 -0.55 8.24 7.91 1nvwS1 VAL 849 HA -0.13 0.04 0.41 -0.75 4.13 3.69 1nvwS1 VAL 849 HB -0.04 0.11 0.18 -0.04 2.12 2.33 1nvwS1 VAL 849 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1nvwS1 VAL 849 HG23 -0.07 0.08 0.07 -0.04 0.95 0.98 1nvwS1 ALA 850 H -0.03 0.35 -0.19 -0.55 8.40 7.98 1nvwS1 ALA 850 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 1nvwS1 ALA 850 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 1nvwS1 VAL 851 H -0.05 0.57 -0.13 -0.55 8.24 8.09 1nvwS1 VAL 851 HA -0.08 -0.04 0.38 -0.75 4.13 3.64 1nvwS1 VAL 851 HB -0.05 0.18 0.21 -0.04 2.12 2.41 1nvwS1 VAL 851 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 1nvwS1 VAL 851 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 1nvwS1 VAL 852 H -0.11 0.76 -0.05 -0.55 8.24 8.29 1nvwS1 VAL 852 HA -0.11 -0.00 0.41 -0.75 4.13 3.68 1nvwS1 VAL 852 HB -0.20 0.11 0.12 -0.04 2.12 2.11 1nvwS1 VAL 852 HG13 -0.16 -0.03 -0.16 -0.04 0.97 0.58 1nvwS1 VAL 852 HG23 -0.27 0.02 0.01 -0.04 0.95 0.67 1nvwS1 SER 853 H -0.08 0.66 -0.20 -0.55 8.46 8.29 1nvwS1 SER 853 HA -0.05 -0.03 0.42 -0.75 4.49 4.07 1nvwS1 SER 853 HB2 -0.06 0.19 0.24 -0.04 3.95 4.28 1nvwS1 SER 853 HB3 -0.05 -0.11 0.01 -0.04 3.93 3.73 1nvwS1 ARG 854 H -0.07 0.65 -0.10 -0.55 8.46 8.39 1nvwS1 ARG 854 HA -0.08 -0.06 0.44 -0.75 4.34 3.89 1nvwS1 ARG 854 HB2 -0.07 0.15 0.17 -0.04 1.90 2.11 1nvwS1 ARG 854 HB3 -0.06 0.08 0.08 -0.04 1.80 1.86 1nvwS1 ARG 854 HG2 -0.05 0.11 0.04 -0.04 1.67 1.73 1nvwS1 ARG 854 HG3 -0.05 -0.10 0.04 -0.04 1.67 1.52 1nvwS1 ARG 854 HD2 -0.15 -0.02 0.11 -0.04 3.22 3.12 1nvwS1 ARG 854 HD3 -0.10 -0.11 0.11 -0.04 3.22 3.07 1nvwS1 ILE 855 H -0.10 0.54 -0.21 -0.55 8.25 7.93 1nvwS1 ILE 855 HA -0.18 -0.01 0.42 -0.75 4.18 3.65 1nvwS1 ILE 855 HB -0.18 0.16 0.14 -0.04 1.89 1.97 1nvwS1 ILE 855 HG12 -0.18 -0.09 0.02 -0.04 1.49 1.20 1nvwS1 ILE 855 HG13 -0.10 0.18 0.08 -0.04 1.21 1.33 1nvwS1 ILE 855 HG23 -0.68 -0.02 -0.06 -0.04 0.93 0.13 1nvwS1 ILE 855 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.66 1nvwS1 ILE 856 H -0.09 0.57 -0.14 -0.55 8.25 8.04 1nvwS1 ILE 856 HA -0.06 0.02 0.44 -0.75 4.18 3.82 1nvwS1 ILE 856 HB -0.04 0.12 0.15 -0.04 1.89 2.08 1nvwS1 ILE 856 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 1nvwS1 ILE 856 HG13 -0.02 0.19 0.04 -0.04 1.21 1.38 1nvwS1 ILE 856 HG23 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1nvwS1 ILE 856 HD13 0.07 -0.00 -0.10 -0.04 0.88 0.80 1nvwS1 GLU 857 H -0.08 0.50 -0.30 -0.55 8.60 8.18 1nvwS1 GLU 857 HA -0.06 -0.00 0.47 -0.75 4.29 3.94 1nvwS1 GLU 857 HB2 -0.09 0.20 0.18 -0.04 2.09 2.35 1nvwS1 GLU 857 HB3 -0.08 -0.11 -0.01 -0.04 1.99 1.75 1nvwS1 GLU 857 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.18 1nvwS1 GLU 857 HG3 -0.06 0.31 0.02 -0.04 2.34 2.56 1nvwS1 ILE 858 H -0.13 0.55 -0.11 -0.55 8.25 8.00 1nvwS1 ILE 858 HA -0.27 0.01 0.40 -0.75 4.18 3.58 1nvwS1 ILE 858 HB -0.19 0.19 0.16 -0.04 1.89 2.01 1nvwS1 ILE 858 HG12 -0.09 -0.03 0.07 -0.04 1.49 1.39 1nvwS1 ILE 858 HG13 -0.08 0.21 0.10 -0.04 1.21 1.41 1nvwS1 ILE 858 HG23 -0.50 -0.03 -0.12 -0.04 0.93 0.25 1nvwS1 ILE 858 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 1nvwS1 LEU 859 H -0.13 0.49 -0.28 -0.55 8.37 7.90 1nvwS1 LEU 859 HA 0.14 -0.01 0.32 -0.75 4.35 4.04 1nvwS1 LEU 859 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 1nvwS1 LEU 859 HB3 -0.03 0.30 0.19 -0.04 1.64 2.07 1nvwS1 LEU 859 HG 0.04 -0.02 -0.33 -0.04 1.64 1.29 1nvwS1 LEU 859 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 1nvwS1 LEU 859 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1nvwS1 GLN 860 H -0.06 0.44 -0.28 -0.55 8.47 8.02 1nvwS1 GLN 860 HA -0.01 -0.00 0.40 -0.75 4.36 3.99 1nvwS1 GLN 860 HB2 -0.04 0.08 0.19 -0.04 2.15 2.34 1nvwS1 GLN 860 HB3 -0.06 0.16 0.16 -0.04 2.02 2.24 1nvwS1 GLN 860 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.28 1nvwS1 GLN 860 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 1nvwS1 GLN 860 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 1nvwS1 GLN 860 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1nvwS1 VAL 861 H -0.13 0.46 -0.13 -0.55 8.24 7.88 1nvwS1 VAL 861 HA -0.06 0.06 0.49 -0.75 4.13 3.87 1nvwS1 VAL 861 HB -0.25 0.10 0.12 -0.04 2.12 2.05 1nvwS1 VAL 861 HG13 -0.10 0.00 -0.02 -0.04 0.97 0.82 1nvwS1 VAL 861 HG23 -0.10 0.05 0.02 -0.04 0.95 0.89 1nvwS1 PHE 862 H -0.10 0.53 -0.22 -0.55 8.34 7.99 1nvwS1 PHE 862 HA -0.08 0.02 0.39 -0.75 4.62 4.20 1nvwS1 PHE 862 HB2 -0.03 0.21 0.14 -0.04 3.15 3.43 1nvwS1 PHE 862 HB3 -0.06 -0.01 -0.06 -0.04 3.06 2.90 1nvwS1 PHE 862 HD2 -0.03 0.01 -0.17 -0.04 7.28 7.05 1nvwS1 PHE 862 HE2 0.05 0.10 -0.02 -0.04 7.38 7.47 1nvwS1 PHE 862 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.23 1nvwS1 GLN 863 H 0.07 0.54 -0.17 -0.55 8.47 8.37 1nvwS1 GLN 863 HA -0.10 -0.04 0.32 -0.75 4.36 3.79 1nvwS1 GLN 863 HB2 0.01 0.15 0.11 -0.04 2.15 2.38 1nvwS1 GLN 863 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.95 1nvwS1 GLN 863 HG2 0.05 -0.08 0.00 -0.04 2.40 2.33 1nvwS1 GLN 863 HG3 0.04 0.06 -0.03 -0.04 2.39 2.42 1nvwS1 GLN 863 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 1nvwS1 GLN 863 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1nvwS1 GLU 864 H -0.01 0.36 -0.25 -0.55 8.60 8.16 1nvwS1 GLU 864 HA -0.01 0.01 0.41 -0.75 4.29 3.95 1nvwS1 GLU 864 HB2 -0.02 0.11 0.22 -0.04 2.09 2.37 1nvwS1 GLU 864 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1nvwS1 GLU 864 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1nvwS1 GLU 864 HG3 -0.02 0.22 0.12 -0.04 2.34 2.62 1nvwS1 LEU 865 H 0.01 0.54 -0.17 -0.55 8.37 8.20 1nvwS1 LEU 865 HA 0.07 0.11 0.46 -0.75 4.35 4.24 1nvwS1 LEU 865 HB2 0.04 -0.04 0.07 -0.04 1.64 1.66 1nvwS1 LEU 865 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1nvwS1 LEU 865 HG -0.01 0.15 0.02 -0.04 1.64 1.77 1nvwS1 LEU 865 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1nvwS1 LEU 865 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1nvwS1 ASN 866 H -0.10 0.33 -0.76 -0.55 8.53 7.44 1nvwS1 ASN 866 HA -0.53 0.00 0.27 -0.75 4.76 3.75 1nvwS1 ASN 866 HB2 -0.01 0.41 -0.02 -0.04 2.88 3.21 1nvwS1 ASN 866 HB3 -0.12 -0.21 0.30 -0.04 2.79 2.72 1nvwS1 ASN 866 HD21 0.02 -0.16 0.02 -0.04 7.03 6.87 1nvwS1 ASN 866 HD22 0.01 0.27 -0.03 -0.04 7.74 7.94 1nvwS1 ASN 867 H -0.16 0.66 -0.20 -0.55 8.53 8.28 1nvwS1 ASN 867 HA -0.11 0.08 0.78 -0.75 4.76 4.76 1nvwS1 ASN 867 HB2 -0.12 0.16 0.00 -0.04 2.88 2.88 1nvwS1 ASN 867 HB3 -0.15 -0.02 0.19 -0.04 2.79 2.77 1nvwS1 ASN 867 HD21 -0.38 0.01 -0.09 -0.04 7.03 6.53 1nvwS1 ASN 867 HD22 -0.23 0.10 0.00 -0.04 7.74 7.56 1nvwS1 PHE 868 H -0.14 0.44 -0.04 -0.55 8.34 8.05 1nvwS1 PHE 868 HA 0.03 0.03 0.34 -0.75 4.62 4.26 1nvwS1 PHE 868 HB2 0.13 0.04 0.06 -0.04 3.15 3.34 1nvwS1 PHE 868 HB3 0.21 -0.07 0.01 -0.04 3.06 3.17 1nvwS1 PHE 868 HD2 0.06 -0.03 -0.08 -0.04 7.28 7.18 1nvwS1 PHE 868 HE2 -0.04 0.05 -0.05 -0.04 7.38 7.30 1nvwS1 PHE 868 HZ -0.05 0.08 -0.13 -0.04 7.32 7.18 1nvwS1 ASN 869 H 0.05 0.54 -0.14 -0.55 8.53 8.43 1nvwS1 ASN 869 HA 0.14 -0.03 0.38 -0.75 4.76 4.48 1nvwS1 ASN 869 HB2 0.10 0.28 -0.01 -0.04 2.88 3.21 1nvwS1 ASN 869 HB3 -0.02 -0.00 0.01 -0.04 2.79 2.73 1nvwS1 ASN 869 HD21 0.14 -0.02 -0.06 -0.04 7.03 7.04 1nvwS1 ASN 869 HD22 0.02 0.02 -0.16 -0.04 7.74 7.57 1nvwS1 GLY 870 H -0.31 0.17 -0.34 -0.55 8.43 7.40 1nvwS1 GLY 870 HA2 -0.39 0.03 0.36 -0.51 4.01 3.49 1nvwS1 GLY 870 HA3 -1.49 0.10 0.23 -0.51 4.01 2.34 1nvwS1 VAL 871 H -0.13 0.47 -0.13 -0.55 8.24 7.89 1nvwS1 VAL 871 HA 0.16 0.02 0.39 -0.75 4.13 3.95 1nvwS1 VAL 871 HB 0.10 0.07 0.10 -0.04 2.12 2.35 1nvwS1 VAL 871 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1nvwS1 VAL 871 HG23 0.06 0.07 -0.10 -0.04 0.95 0.93 1nvwS1 LEU 872 H -0.01 0.61 -0.21 -0.55 8.37 8.21 1nvwS1 LEU 872 HA -0.03 0.02 0.43 -0.75 4.35 4.01 1nvwS1 LEU 872 HB2 -0.17 0.11 0.12 -0.04 1.64 1.66 1nvwS1 LEU 872 HB3 -0.28 -0.07 0.03 -0.04 1.64 1.29 1nvwS1 LEU 872 HG -0.13 0.24 0.06 -0.04 1.64 1.77 1nvwS1 LEU 872 HD13 -0.92 -0.03 -0.02 -0.04 0.93 -0.08 1nvwS1 LEU 872 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1nvwS1 GLU 873 H 0.04 0.48 -0.22 -0.55 8.60 8.35 1nvwS1 GLU 873 HA 0.12 -0.00 0.41 -0.75 4.29 4.05 1nvwS1 GLU 873 HB2 0.24 0.13 0.10 -0.04 2.09 2.52 1nvwS1 GLU 873 HB3 0.26 -0.05 -0.01 -0.04 1.99 2.14 1nvwS1 GLU 873 HG2 0.11 -0.03 0.09 -0.04 2.34 2.46 1nvwS1 GLU 873 HG3 0.07 0.33 0.11 -0.04 2.34 2.80 1nvwS1 VAL 874 H 0.15 0.45 -0.26 -0.55 8.24 8.02 1nvwS1 VAL 874 HA 0.02 0.04 0.47 -0.75 4.13 3.90 1nvwS1 VAL 874 HB 0.07 0.15 0.15 -0.04 2.12 2.45 1nvwS1 VAL 874 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.66 1nvwS1 VAL 874 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.82 1nvwS1 VAL 875 H 0.05 0.52 -0.05 -0.55 8.24 8.21 1nvwS1 VAL 875 HA 0.01 0.02 0.36 -0.75 4.13 3.78 1nvwS1 VAL 875 HB 0.01 0.03 0.12 -0.04 2.12 2.24 1nvwS1 VAL 875 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1nvwS1 VAL 875 HG23 0.05 0.10 -0.10 -0.04 0.95 0.95 1nvwS1 SER 876 H 0.04 0.75 -0.19 -0.55 8.46 8.51 1nvwS1 SER 876 HA 0.02 -0.00 0.35 -0.75 4.49 4.10 1nvwS1 SER 876 HB2 0.09 0.12 0.14 -0.04 3.95 4.26 1nvwS1 SER 876 HB3 0.06 -0.09 -0.01 -0.04 3.93 3.85 1nvwS1 ALA 877 H 0.12 0.46 -0.21 -0.55 8.40 8.22 1nvwS1 ALA 877 HA 0.12 -0.03 0.45 -0.75 4.34 4.13 1nvwS1 ALA 877 HB3 0.19 0.02 0.13 -0.04 1.41 1.71 1nvwS1 MET 878 H 0.05 0.59 -0.11 -0.55 8.47 8.45 1nvwS1 MET 878 HA 0.14 0.01 0.34 -0.75 4.52 4.25 1nvwS1 MET 878 HB2 -0.01 0.09 0.07 -0.04 2.15 2.25 1nvwS1 MET 878 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.95 1nvwS1 MET 878 HG2 0.02 0.24 0.04 -0.04 2.63 2.89 1nvwS1 MET 878 HG3 0.04 -0.07 -0.04 -0.04 2.56 2.44 1nvwS1 MET 878 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 1nvwS1 ASN 879 H 0.02 0.32 -0.52 -0.55 8.53 7.81 1nvwS1 ASN 879 HA 0.13 0.15 0.82 -0.75 4.76 5.10 1nvwS1 ASN 879 HB2 -0.04 0.11 0.08 -0.04 2.88 2.99 1nvwS1 ASN 879 HB3 -0.11 -0.11 0.09 -0.04 2.79 2.63 1nvwS1 ASN 879 HD21 -0.48 -0.09 -0.03 -0.04 7.03 6.38 1nvwS1 ASN 879 HD22 -0.09 0.28 -0.02 -0.04 7.74 7.87 1nvwS1 SER 880 H 0.07 0.35 -0.23 -0.55 8.46 8.10 1nvwS1 SER 880 HA 0.01 0.03 0.50 -0.75 4.49 4.28 1nvwS1 SER 880 HB2 0.06 -0.12 0.13 -0.04 3.95 3.99 1nvwS1 SER 880 HB3 0.07 0.11 0.15 -0.04 3.93 4.21 1nvwS1 SER 881 H 0.03 0.08 0.16 -0.55 8.46 8.18 1nvwS1 SER 881 HA 0.11 0.08 0.33 -0.75 4.49 4.26 1nvwS1 SER 881 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1nvwS1 SER 881 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1nvwS1 PRO 882 HA 0.10 0.12 0.45 -0.51 4.44 4.60 1nvwS1 PRO 882 HB2 0.03 0.04 -0.08 -0.04 2.28 2.23 1nvwS1 PRO 882 HB3 -0.01 0.17 -0.17 -0.04 2.02 1.97 1nvwS1 PRO 882 HG2 0.05 0.03 -0.05 -0.04 2.03 2.01 1nvwS1 PRO 882 HG3 0.21 0.01 -0.08 -0.04 2.03 2.13 1nvwS1 PRO 882 HD2 0.10 0.08 -0.14 -0.04 3.68 3.68 1nvwS1 PRO 882 HD3 0.11 -0.03 0.09 -0.04 3.65 3.78 1nvwS1 VAL 883 H 0.12 0.14 -0.25 -0.55 8.24 7.69 1nvwS1 VAL 883 HA 0.08 0.13 0.69 -0.75 4.13 4.28 1nvwS1 VAL 883 HB 0.14 0.22 0.11 -0.04 2.12 2.54 1nvwS1 VAL 883 HG13 0.24 -0.00 -0.14 -0.04 0.97 1.03 1nvwS1 VAL 883 HG23 0.06 -0.05 -0.05 -0.04 0.95 0.87 1nvwS1 TYR 884 H 0.23 0.61 -0.08 -0.55 8.29 8.50 1nvwS1 TYR 884 HA -0.04 0.11 0.39 -0.75 4.56 4.27 1nvwS1 TYR 884 HB2 -0.02 0.08 -0.11 -0.04 3.06 2.97 1nvwS1 TYR 884 HB3 0.02 -0.05 -0.06 -0.04 2.98 2.86 1nvwS1 TYR 884 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.97 1nvwS1 TYR 884 HE2 -0.10 -0.05 -0.04 -0.04 6.85 6.62 1nvwS1 ARG 885 H 0.19 0.27 -0.41 -0.55 8.46 7.96 1nvwS1 ARG 885 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1nvwS1 ARG 885 HB2 0.06 -0.06 0.13 -0.04 1.90 2.00 1nvwS1 ARG 885 HB3 0.18 -0.06 0.06 -0.04 1.80 1.93 1nvwS1 ARG 885 HG2 0.12 0.22 -0.03 -0.04 1.67 1.93 1nvwS1 ARG 885 HG3 0.02 0.07 -0.21 -0.04 1.67 1.50 1nvwS1 ARG 885 HD2 0.21 -0.09 -0.01 -0.04 3.22 3.29 1nvwS1 ARG 885 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1nvwS1 LEU 886 H 0.12 0.56 -0.41 -0.55 8.37 8.10 1nvwS1 LEU 886 HA 0.03 0.15 0.59 -0.75 4.35 4.36 1nvwS1 LEU 886 HB2 0.01 0.05 0.22 -0.04 1.64 1.88 1nvwS1 LEU 886 HB3 -0.05 -0.14 0.14 -0.04 1.64 1.56 1nvwS1 LEU 886 HG 0.03 0.12 0.10 -0.04 1.64 1.86 1nvwS1 LEU 886 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.82 1nvwS1 LEU 886 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1nvwS1 ASP 887 H -0.02 0.57 0.04 -0.55 8.40 8.45 1nvwS1 ASP 887 HA 0.03 0.05 0.30 -0.75 4.63 4.25 1nvwS1 ASP 887 HB2 -0.23 0.00 0.10 -0.04 2.71 2.55 1nvwS1 ASP 887 HB3 -0.14 -0.04 0.03 -0.04 2.70 2.51 1nvwS1 HIS 888 H -0.05 0.20 -0.13 -0.55 8.41 7.89 1nvwS1 HIS 888 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1nvwS1 HIS 888 HB2 -0.03 0.07 0.05 -0.04 3.26 3.31 1nvwS1 HIS 888 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.16 1nvwS1 HIS 888 HD2 -0.01 0.11 0.05 -0.04 6.97 7.07 1nvwS1 HIS 888 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 1nvwS1 THR 889 H -0.01 0.30 -0.37 -0.55 8.28 7.66 1nvwS1 THR 889 HA -0.09 0.07 0.51 -0.75 4.39 4.13 1nvwS1 THR 889 HB -0.42 0.14 0.12 -0.04 4.32 4.13 1nvwS1 THR 889 HG23 -0.33 -0.02 -0.18 -0.04 1.22 0.65 1nvwS1 PHE 890 H -0.03 0.46 0.02 -0.55 8.34 8.25 1nvwS1 PHE 890 HA -0.05 0.02 0.39 -0.75 4.62 4.23 1nvwS1 PHE 890 HB2 -0.10 0.07 0.05 -0.04 3.15 3.14 1nvwS1 PHE 890 HB3 -0.08 -0.05 0.02 -0.04 3.06 2.91 1nvwS1 PHE 890 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.09 1nvwS1 PHE 890 HE2 -0.07 0.13 -0.05 -0.04 7.38 7.35 1nvwS1 PHE 890 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 1nvwS1 GLU 891 H 0.04 0.43 -0.39 -0.55 8.60 8.14 1nvwS1 GLU 891 HA 0.02 0.00 0.44 -0.75 4.29 4.00 1nvwS1 GLU 891 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1nvwS1 GLU 891 HB3 0.01 0.12 0.08 -0.04 1.99 2.16 1nvwS1 GLU 891 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1nvwS1 GLU 891 HG3 0.01 0.01 -0.31 -0.04 2.34 2.02 1nvwS1 GLN 892 H -0.00 0.37 -0.39 -0.55 8.47 7.90 1nvwS1 GLN 892 HA 0.00 0.08 0.63 -0.75 4.36 4.32 1nvwS1 GLN 892 HB2 -0.03 0.20 0.15 -0.04 2.15 2.43 1nvwS1 GLN 892 HB3 -0.02 -0.10 0.18 -0.04 2.02 2.04 1nvwS1 GLN 892 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 1nvwS1 GLN 892 HG3 0.01 0.04 -0.02 -0.04 2.39 2.39 1nvwS1 GLN 892 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.83 1nvwS1 GLN 892 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 1nvwS1 ILE 893 H 0.02 0.43 -0.57 -0.55 8.25 7.58 1nvwS1 ILE 893 HA -0.01 0.12 0.77 -0.75 4.18 4.30 1nvwS1 ILE 893 HB 0.10 0.17 0.12 -0.04 1.89 2.23 1nvwS1 ILE 893 HG12 -0.07 0.12 -0.09 -0.04 1.49 1.41 1nvwS1 ILE 893 HG13 0.04 -0.05 -0.07 -0.04 1.21 1.10 1nvwS1 ILE 893 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.77 1nvwS1 ILE 893 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1nvwS1 PRO 894 HA 0.00 0.10 0.45 -0.51 4.44 4.48 1nvwS1 PRO 894 HB2 -0.00 -0.13 0.05 -0.04 2.28 2.15 1nvwS1 PRO 894 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1nvwS1 PRO 894 HG2 -0.01 -0.11 0.10 -0.04 2.03 1.97 1nvwS1 PRO 894 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 1nvwS1 PRO 894 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 1nvwS1 PRO 894 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 1nvwS1 SER 895 H 0.00 0.17 0.19 -0.55 8.46 8.27 1nvwS1 SER 895 HA 0.00 0.14 0.42 -0.75 4.49 4.30 1nvwS1 SER 895 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 1nvwS1 SER 895 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1nvwS1 ARG 896 H -0.00 0.11 -0.10 -0.55 8.46 7.92 1nvwS1 ARG 896 HA -0.00 0.07 0.37 -0.75 4.34 4.03 1nvwS1 ARG 896 HB2 -0.01 0.06 0.04 -0.04 1.90 1.95 1nvwS1 ARG 896 HB3 -0.00 0.00 0.10 -0.04 1.80 1.85 1nvwS1 ARG 896 HG2 -0.01 -0.08 -0.03 -0.04 1.67 1.52 1nvwS1 ARG 896 HG3 -0.01 0.10 -0.21 -0.04 1.67 1.51 1nvwS1 ARG 896 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1nvwS1 ARG 896 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1nvwS1 GLN 897 H -0.00 0.19 -0.40 -0.55 8.47 7.71 1nvwS1 GLN 897 HA -0.00 0.06 0.54 -0.75 4.36 4.21 1nvwS1 GLN 897 HB2 0.01 0.17 0.04 -0.04 2.15 2.33 1nvwS1 GLN 897 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 1nvwS1 GLN 897 HG2 -0.01 -0.01 -0.07 -0.04 2.40 2.26 1nvwS1 GLN 897 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.26 1nvwS1 GLN 897 HE21 -0.04 0.07 0.02 -0.04 6.97 6.98 1nvwS1 GLN 897 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.53 1nvwS1 LYS 898 H 0.01 0.45 -0.03 -0.55 8.42 8.29 1nvwS1 LYS 898 HA 0.02 0.06 0.40 -0.75 4.32 4.04 1nvwS1 LYS 898 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1nvwS1 LYS 898 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.69 1nvwS1 LYS 898 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 1nvwS1 LYS 898 HG3 0.04 0.11 -0.12 -0.04 1.46 1.44 1nvwS1 LYS 898 HD2 0.01 -0.11 -0.04 -0.04 1.69 1.51 1nvwS1 LYS 898 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 1nvwS1 LYS 898 HE2 0.07 0.12 0.08 -0.04 2.99 3.21 1nvwS1 LYS 898 HE3 0.04 0.40 0.08 -0.04 2.99 3.46 1nvwS1 LYS 899 H 0.00 0.58 -0.25 -0.55 8.42 8.20 1nvwS1 LYS 899 HA 0.00 0.02 0.42 -0.75 4.32 4.01 1nvwS1 LYS 899 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1nvwS1 LYS 899 HB3 0.00 0.15 0.10 -0.04 1.79 2.00 1nvwS1 LYS 899 HG2 0.01 -0.00 -0.19 -0.04 1.46 1.23 1nvwS1 LYS 899 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1nvwS1 LYS 899 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1nvwS1 LYS 899 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1nvwS1 LYS 899 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1nvwS1 LYS 899 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nvwS1 ILE 900 H 0.00 0.39 -0.13 -0.55 8.25 7.96 1nvwS1 ILE 900 HA 0.01 0.01 0.42 -0.75 4.18 3.87 1nvwS1 ILE 900 HB 0.00 0.10 0.22 -0.04 1.89 2.17 1nvwS1 ILE 900 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 1nvwS1 ILE 900 HG13 0.00 0.23 0.15 -0.04 1.21 1.55 1nvwS1 ILE 900 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.74 1nvwS1 ILE 900 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.76 1nvwS1 LEU 901 H 0.01 0.62 -0.14 -0.55 8.37 8.32 1nvwS1 LEU 901 HA 0.02 0.00 0.39 -0.75 4.35 4.01 1nvwS1 LEU 901 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 1nvwS1 LEU 901 HB3 -0.01 0.12 0.11 -0.04 1.64 1.83 1nvwS1 LEU 901 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 1nvwS1 LEU 901 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1nvwS1 LEU 901 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1nvwS1 GLU 902 H 0.01 0.50 -0.25 -0.55 8.60 8.32 1nvwS1 GLU 902 HA 0.06 0.02 0.45 -0.75 4.29 4.07 1nvwS1 GLU 902 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 1nvwS1 GLU 902 HB3 0.01 0.08 0.21 -0.04 1.99 2.24 1nvwS1 GLU 902 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1nvwS1 GLU 902 HG3 0.01 -0.02 -0.25 -0.04 2.34 2.04 1nvwS1 GLU 903 H 0.02 0.69 -0.01 -0.55 8.60 8.75 1nvwS1 GLU 903 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1nvwS1 GLU 903 HB2 0.02 0.11 0.11 -0.04 2.09 2.29 1nvwS1 GLU 903 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1nvwS1 GLU 903 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1nvwS1 GLU 903 HG3 0.01 0.22 0.12 -0.04 2.34 2.65 1nvwS1 ALA 904 H 0.04 0.48 -0.34 -0.55 8.40 8.04 1nvwS1 ALA 904 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 1nvwS1 ALA 904 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1nvwS1 HIS 905 H 0.11 0.63 -0.10 -0.55 8.41 8.50 1nvwS1 HIS 905 HA -0.05 -0.03 0.41 -0.75 4.63 4.21 1nvwS1 HIS 905 HB2 -0.04 0.04 0.12 -0.04 3.26 3.35 1nvwS1 HIS 905 HB3 -0.04 0.13 0.20 -0.04 3.20 3.45 1nvwS1 HIS 905 HD2 -0.04 0.00 -0.05 -0.04 6.97 6.84 1nvwS1 HIS 905 HE1 -0.09 -0.03 -0.04 -0.04 7.75 7.55 1nvwS1 GLU 906 H -0.03 0.59 -0.30 -0.55 8.60 8.31 1nvwS1 GLU 906 HA -0.28 -0.05 0.38 -0.75 4.29 3.57 1nvwS1 GLU 906 HB2 -0.04 0.22 0.16 -0.04 2.09 2.39 1nvwS1 GLU 906 HB3 -0.06 -0.09 -0.02 -0.04 1.99 1.79 1nvwS1 GLU 906 HG2 -0.09 -0.09 0.02 -0.04 2.34 2.14 1nvwS1 GLU 906 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.30 1nvwS1 LEU 907 H -0.03 0.51 -0.46 -0.55 8.37 7.84 1nvwS1 LEU 907 HA 0.02 -0.08 0.38 -0.75 4.35 3.92 1nvwS1 LEU 907 HB2 0.04 0.18 0.10 -0.04 1.64 1.93 1nvwS1 LEU 907 HB3 0.18 -0.14 0.02 -0.04 1.64 1.66 1nvwS1 LEU 907 HG 0.08 0.21 0.10 -0.04 1.64 1.99 1nvwS1 LEU 907 HD13 0.23 -0.00 0.01 -0.04 0.93 1.12 1nvwS1 LEU 907 HD23 0.12 -0.04 -0.11 -0.04 0.89 0.82 1nvwS1 SER 908 H -0.22 0.44 -0.19 -0.55 8.46 7.94 1nvwS1 SER 908 HA -0.87 0.06 0.73 -0.75 4.49 3.67 1nvwS1 SER 908 HB2 -0.90 -0.07 0.09 -0.04 3.95 3.03 1nvwS1 SER 908 HB3 -0.45 -0.02 0.04 -0.04 3.93 3.46 1nvwS1 GLU 909 H -0.29 0.29 -0.29 -0.55 8.60 7.76 1nvwS1 GLU 909 HA -0.27 0.03 0.45 -0.75 4.29 3.75 1nvwS1 GLU 909 HB2 -0.20 0.20 0.11 -0.04 2.09 2.16 1nvwS1 GLU 909 HB3 -0.16 -0.06 0.07 -0.04 1.99 1.80 1nvwS1 GLU 909 HG2 -0.26 -0.03 0.02 -0.04 2.34 2.02 1nvwS1 GLU 909 HG3 -0.52 0.10 0.00 -0.04 2.34 1.88 1nvwS1 ASP 910 H -0.17 0.13 0.16 -0.55 8.40 7.97 1nvwS1 ASP 910 HA -0.10 0.03 0.35 -0.75 4.63 4.15 1nvwS1 ASP 910 HB2 -0.04 -0.01 -0.02 -0.04 2.71 2.60 1nvwS1 ASP 910 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 1nvwS1 HIS 911 H -0.39 0.08 -0.10 -0.55 8.41 7.46 1nvwS1 HIS 911 HA 0.04 0.02 0.29 -0.75 4.63 4.23 1nvwS1 HIS 911 HB2 0.04 0.19 -0.04 -0.04 3.26 3.41 1nvwS1 HIS 911 HB3 0.08 0.01 0.16 -0.04 3.20 3.41 1nvwS1 HIS 911 HD2 0.00 0.01 -0.19 -0.04 6.97 6.75 1nvwS1 HIS 911 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1nvwS1 TYR 912 H -0.24 0.39 -0.37 -0.55 8.29 7.52 1nvwS1 TYR 912 HA 0.01 0.26 0.43 -0.75 4.56 4.51 1nvwS1 TYR 912 HB2 0.09 0.18 -0.30 -0.04 3.06 2.98 1nvwS1 TYR 912 HB3 0.19 -0.12 0.21 -0.04 2.98 3.21 1nvwS1 TYR 912 HD2 -0.10 -0.00 -0.13 -0.04 7.15 6.89 1nvwS1 TYR 912 HE2 -0.24 -0.01 -0.04 -0.04 6.85 6.52 1nvwS1 LYS 913 H 0.05 0.37 -0.43 -0.55 8.42 7.86 1nvwS1 LYS 913 HA 0.07 0.06 0.35 -0.75 4.32 4.04 1nvwS1 LYS 913 HB2 0.05 0.25 0.12 -0.04 1.87 2.25 1nvwS1 LYS 913 HB3 0.01 -0.07 0.07 -0.04 1.79 1.77 1nvwS1 LYS 913 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.23 1nvwS1 LYS 913 HG3 0.03 -0.00 0.03 -0.04 1.46 1.47 1nvwS1 LYS 913 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 1nvwS1 LYS 913 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1nvwS1 LYS 913 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1nvwS1 LYS 913 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1nvwS1 LYS 914 H 0.02 0.24 -0.07 -0.55 8.42 8.05 1nvwS1 LYS 914 HA 0.00 0.05 0.40 -0.75 4.32 4.02 1nvwS1 LYS 914 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1nvwS1 LYS 914 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.70 1nvwS1 LYS 914 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1nvwS1 LYS 914 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 1nvwS1 LYS 914 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1nvwS1 LYS 914 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1nvwS1 LYS 914 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1nvwS1 LYS 914 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1nvwS1 TYR 915 H 0.17 0.42 -0.10 -0.55 8.29 8.23 1nvwS1 TYR 915 HA -0.09 -0.00 0.39 -0.75 4.56 4.11 1nvwS1 TYR 915 HB2 0.07 -0.06 0.03 -0.04 3.06 3.05 1nvwS1 TYR 915 HB3 0.16 0.17 0.14 -0.04 2.98 3.40 1nvwS1 TYR 915 HD2 -0.15 0.06 -0.02 -0.04 7.15 7.00 1nvwS1 TYR 915 HE2 -0.42 -0.01 -0.02 -0.04 6.85 6.37 1nvwS1 LEU 916 H 0.07 0.70 -0.10 -0.55 8.37 8.50 1nvwS1 LEU 916 HA -0.41 -0.02 0.40 -0.75 4.35 3.56 1nvwS1 LEU 916 HB2 0.00 0.14 0.14 -0.04 1.64 1.89 1nvwS1 LEU 916 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.52 1nvwS1 LEU 916 HG 0.19 0.13 0.10 -0.04 1.64 2.03 1nvwS1 LEU 916 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1nvwS1 LEU 916 HD23 -0.04 -0.04 0.00 -0.04 0.89 0.78 1nvwS1 ALA 917 H -0.08 0.43 -0.26 -0.55 8.40 7.95 1nvwS1 ALA 917 HA -0.06 0.03 0.45 -0.75 4.34 4.00 1nvwS1 ALA 917 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1nvwS1 LYS 918 H -0.14 0.66 0.01 -0.55 8.42 8.40 1nvwS1 LYS 918 HA -0.03 -0.00 0.37 -0.75 4.32 3.90 1nvwS1 LYS 918 HB2 -0.02 0.01 0.08 -0.04 1.87 1.89 1nvwS1 LYS 918 HB3 -0.27 0.07 0.21 -0.04 1.79 1.76 1nvwS1 LYS 918 HG2 0.31 -0.06 -0.04 -0.04 1.46 1.63 1nvwS1 LYS 918 HG3 0.24 0.02 -0.18 -0.04 1.46 1.50 1nvwS1 LYS 918 HD2 0.07 0.00 0.04 -0.04 1.69 1.76 1nvwS1 LYS 918 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1nvwS1 LYS 918 HE2 0.18 0.05 -0.04 -0.04 2.99 3.15 1nvwS1 LYS 918 HE3 0.09 -0.01 -0.03 -0.04 2.99 2.99 1nvwS1 LEU 919 H -0.62 0.77 -0.01 -0.55 8.37 7.95 1nvwS1 LEU 919 HA -0.41 -0.00 0.36 -0.75 4.35 3.54 1nvwS1 LEU 919 HB2 -1.27 -0.07 0.10 -0.04 1.64 0.35 1nvwS1 LEU 919 HB3 -0.58 0.09 0.09 -0.04 1.64 1.20 1nvwS1 LEU 919 HG -0.28 0.08 -0.17 -0.04 1.64 1.22 1nvwS1 LEU 919 HD13 -0.61 -0.02 0.01 -0.04 0.93 0.27 1nvwS1 LEU 919 HD23 -0.34 -0.03 -0.03 -0.04 0.89 0.44 1nvwS1 ARG 920 H -0.16 0.37 -0.35 -0.55 8.46 7.76 1nvwS1 ARG 920 HA 0.04 0.03 0.45 -0.75 4.34 4.10 1nvwS1 ARG 920 HB2 -0.05 0.13 0.17 -0.04 1.90 2.11 1nvwS1 ARG 920 HB3 -0.01 -0.08 0.07 -0.04 1.80 1.74 1nvwS1 ARG 920 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1nvwS1 ARG 920 HG3 -0.05 0.10 0.08 -0.04 1.67 1.76 1nvwS1 ARG 920 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.07 1nvwS1 ARG 920 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.12 1nvwS1 SER 921 H -0.03 0.35 -0.35 -0.55 8.46 7.89 1nvwS1 SER 921 HA 0.02 0.17 0.97 -0.75 4.49 4.89 1nvwS1 SER 921 HB2 0.01 -0.11 0.08 -0.04 3.95 3.89 1nvwS1 SER 921 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 1nvwS1 ILE 922 H 0.04 0.27 -0.01 -0.55 8.25 8.01 1nvwS1 ILE 922 HA 0.06 0.01 0.47 -0.75 4.18 3.96 1nvwS1 ILE 922 HB 0.09 0.07 -0.03 -0.04 1.89 1.97 1nvwS1 ILE 922 HG12 0.33 -0.13 -0.04 -0.04 1.49 1.61 1nvwS1 ILE 922 HG13 0.08 0.15 0.10 -0.04 1.21 1.50 1nvwS1 ILE 922 HG23 0.17 0.00 0.00 -0.04 0.93 1.06 1nvwS1 ILE 922 HD13 0.09 0.01 -0.39 -0.04 0.88 0.55 1nvwS1 ASN 923 H 0.04 0.12 0.13 -0.55 8.53 8.28 1nvwS1 ASN 923 HA 0.05 0.15 0.78 -0.75 4.76 4.98 1nvwS1 ASN 923 HB2 0.03 -0.06 0.09 -0.04 2.88 2.90 1nvwS1 ASN 923 HB3 0.02 -0.03 0.21 -0.04 2.79 2.95 1nvwS1 ASN 923 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 1nvwS1 ASN 923 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 1nvwS1 PRO 924 HA -0.00 0.27 0.14 -0.51 4.44 4.34 1nvwS1 PRO 924 HB2 0.05 0.01 0.05 -0.04 2.28 2.34 1nvwS1 PRO 924 HB3 0.15 0.01 -0.01 -0.04 2.02 2.13 1nvwS1 PRO 924 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 1nvwS1 PRO 924 HG3 0.13 0.03 0.03 -0.04 2.03 2.17 1nvwS1 PRO 924 HD2 0.06 0.04 0.24 -0.04 3.68 3.98 1nvwS1 PRO 924 HD3 0.13 0.26 -0.01 -0.04 3.65 3.99 1nvwS1 PRO 925 HA -0.12 0.04 0.36 -0.51 4.44 4.21 1nvwS1 PRO 925 HB2 -1.41 -0.00 -0.13 -0.04 2.28 0.69 1nvwS1 PRO 925 HB3 -0.37 0.17 -0.29 -0.04 2.02 1.50 1nvwS1 PRO 925 HG2 -0.49 0.02 -0.02 -0.04 2.03 1.50 1nvwS1 PRO 925 HG3 -0.37 -0.03 -0.08 -0.04 2.03 1.50 1nvwS1 PRO 925 HD2 -0.08 0.11 0.26 -0.04 3.68 3.93 1nvwS1 PRO 925 HD3 -0.07 0.06 0.17 -0.04 3.65 3.76 1nvwS1 CYS 926 H -0.10 0.41 0.28 -0.55 8.50 8.54 1nvwS1 CYS 926 HA 0.09 0.26 0.56 -0.75 4.58 4.73 1nvwS1 CYS 926 HB2 0.09 0.03 0.19 -0.04 2.97 3.23 1nvwS1 CYS 926 HB3 0.03 0.08 -0.17 -0.04 2.97 2.87 1nvwS1 VAL 927 H 0.03 0.43 0.27 -0.55 8.24 8.41 1nvwS1 VAL 927 HA -0.22 0.32 0.96 -0.75 4.13 4.44 1nvwS1 VAL 927 HB -0.03 -0.29 0.25 -0.04 2.12 2.00 1nvwS1 VAL 927 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.87 1nvwS1 VAL 927 HG23 0.16 0.05 -0.16 -0.04 0.95 0.97 1nvwS1 PRO 928 HA 0.17 0.01 0.50 -0.51 4.44 4.60 1nvwS1 PRO 928 HB2 -0.06 0.01 -0.08 -0.04 2.28 2.11 1nvwS1 PRO 928 HB3 -0.29 0.08 0.05 -0.04 2.02 1.82 1nvwS1 PRO 928 HG2 -0.68 -0.01 -0.05 -0.04 2.03 1.26 1nvwS1 PRO 928 HG3 -0.25 0.12 -0.01 -0.04 2.03 1.86 1nvwS1 PRO 928 HD2 -1.02 0.25 0.14 -0.04 3.68 3.01 1nvwS1 PRO 928 HD3 -0.41 0.18 -0.12 -0.04 3.65 3.25 1nvwS1 PHE 929 H 0.20 0.18 0.09 -0.55 8.34 8.26 1nvwS1 PHE 929 HA -0.03 0.13 0.71 -0.75 4.62 4.68 1nvwS1 PHE 929 HB2 -0.25 0.09 -0.03 -0.04 3.15 2.92 1nvwS1 PHE 929 HB3 -0.62 0.02 0.14 -0.04 3.06 2.57 1nvwS1 PHE 929 HD2 -0.45 0.08 0.02 -0.04 7.28 6.89 1nvwS1 PHE 929 HE2 -0.21 0.08 -0.04 -0.04 7.38 7.18 1nvwS1 PHE 929 HZ -0.02 0.08 -0.01 -0.04 7.32 7.33 1nvwS1 PHE 930 H -0.00 0.26 0.10 -0.55 8.34 8.14 1nvwS1 PHE 930 HA -0.03 0.12 0.34 -0.75 4.62 4.30 1nvwS1 PHE 930 HB2 -0.06 0.08 0.10 -0.04 3.15 3.23 1nvwS1 PHE 930 HB3 -0.23 -0.01 -0.06 -0.04 3.06 2.71 1nvwS1 PHE 930 HD2 0.05 -0.05 -0.00 -0.04 7.28 7.24 1nvwS1 PHE 930 HE2 -0.28 0.10 -0.02 -0.04 7.38 7.14 1nvwS1 PHE 930 HZ -0.21 0.07 -0.08 -0.04 7.32 7.06 1nvwS1 GLY 931 H -1.96 0.10 -0.22 -0.55 8.43 5.79 1nvwS1 GLY 931 HA2 -0.36 0.06 0.30 -0.51 4.01 3.49 1nvwS1 GLY 931 HA3 -1.01 0.07 0.25 -0.51 4.01 2.80 1nvwS1 ILE 932 H -0.73 0.21 -0.30 -0.55 8.25 6.89 1nvwS1 ILE 932 HA -0.18 0.04 0.36 -0.75 4.18 3.64 1nvwS1 ILE 932 HB -0.54 0.11 0.06 -0.04 1.89 1.48 1nvwS1 ILE 932 HG12 -0.52 -0.08 0.00 -0.04 1.49 0.86 1nvwS1 ILE 932 HG13 -0.29 0.06 -0.00 -0.04 1.21 0.94 1nvwS1 ILE 932 HG23 -0.18 0.01 -0.15 -0.04 0.93 0.58 1nvwS1 ILE 932 HD13 -0.35 0.00 -0.06 -0.04 0.88 0.43 1nvwS1 TYR 933 H -0.40 0.27 -0.18 -0.55 8.29 7.43 1nvwS1 TYR 933 HA -0.07 0.05 0.44 -0.75 4.56 4.23 1nvwS1 TYR 933 HB2 -0.21 0.11 0.11 -0.04 3.06 3.02 1nvwS1 TYR 933 HB3 -0.15 -0.01 -0.01 -0.04 2.98 2.77 1nvwS1 TYR 933 HD2 -0.43 -0.03 -0.02 -0.04 7.15 6.62 1nvwS1 TYR 933 HE2 -0.10 0.02 -0.09 -0.04 6.85 6.63 1nvwS1 LEU 934 H -0.03 0.44 -0.13 -0.55 8.37 8.11 1nvwS1 LEU 934 HA -0.26 0.03 0.40 -0.75 4.35 3.76 1nvwS1 LEU 934 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1nvwS1 LEU 934 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.60 1nvwS1 LEU 934 HG -0.13 0.15 -0.06 -0.04 1.64 1.56 1nvwS1 LEU 934 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.43 1nvwS1 LEU 934 HD23 -1.35 -0.01 -0.05 -0.04 0.89 -0.55 1nvwS1 THR 935 H 0.04 0.51 -0.11 -0.55 8.28 8.17 1nvwS1 THR 935 HA 0.17 0.01 0.38 -0.75 4.39 4.19 1nvwS1 THR 935 HB 0.05 0.13 0.11 -0.04 4.32 4.58 1nvwS1 THR 935 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 1nvwS1 ASN 936 H 0.07 0.46 -0.19 -0.55 8.53 8.32 1nvwS1 ASN 936 HA 0.07 0.03 0.47 -0.75 4.76 4.56 1nvwS1 ASN 936 HB2 0.10 0.07 0.16 -0.04 2.88 3.16 1nvwS1 ASN 936 HB3 0.07 -0.02 -0.01 -0.04 2.79 2.78 1nvwS1 ASN 936 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.95 1nvwS1 ASN 936 HD22 0.07 -0.02 -0.05 -0.04 7.74 7.70 1nvwS1 ILE 937 H 0.14 0.69 -0.02 -0.55 8.25 8.51 1nvwS1 ILE 937 HA 0.10 0.02 0.42 -0.75 4.18 3.97 1nvwS1 ILE 937 HB 0.27 0.11 0.20 -0.04 1.89 2.43 1nvwS1 ILE 937 HG12 0.07 -0.04 0.07 -0.04 1.49 1.55 1nvwS1 ILE 937 HG13 0.08 0.12 0.10 -0.04 1.21 1.46 1nvwS1 ILE 937 HG23 0.31 -0.02 -0.12 -0.04 0.93 1.06 1nvwS1 ILE 937 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 1nvwS1 LEU 938 H 0.29 0.58 -0.18 -0.55 8.37 8.50 1nvwS1 LEU 938 HA 0.08 -0.01 0.40 -0.75 4.35 4.08 1nvwS1 LEU 938 HB2 0.31 0.09 0.13 -0.04 1.64 2.13 1nvwS1 LEU 938 HB3 0.15 0.09 0.13 -0.04 1.64 1.96 1nvwS1 LEU 938 HG 0.00 -0.02 -0.13 -0.04 1.64 1.45 1nvwS1 LEU 938 HD13 -0.21 -0.02 0.03 -0.04 0.93 0.69 1nvwS1 LEU 938 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1nvwS1 LYS 939 H 0.09 0.60 -0.05 -0.55 8.42 8.51 1nvwS1 LYS 939 HA 0.03 -0.00 0.40 -0.75 4.32 3.99 1nvwS1 LYS 939 HB2 0.05 0.11 0.17 -0.04 1.87 2.16 1nvwS1 LYS 939 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1nvwS1 LYS 939 HG2 0.03 -0.06 0.03 -0.04 1.46 1.43 1nvwS1 LYS 939 HG3 0.06 0.10 0.10 -0.04 1.46 1.68 1nvwS1 LYS 939 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1nvwS1 LYS 939 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1nvwS1 LYS 939 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1nvwS1 LYS 939 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1nvwS1 THR 940 H 0.05 0.54 -0.35 -0.55 8.28 7.97 1nvwS1 THR 940 HA 0.01 0.01 0.36 -0.75 4.39 4.01 1nvwS1 THR 940 HB 0.03 0.12 0.11 -0.04 4.32 4.54 1nvwS1 THR 940 HG23 -0.01 -0.04 -0.07 -0.04 1.22 1.06 1nvwS1 GLU 941 H 0.03 0.41 -0.17 -0.55 8.60 8.32 1nvwS1 GLU 941 HA -0.00 0.07 0.59 -0.75 4.29 4.20 1nvwS1 GLU 941 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1nvwS1 GLU 941 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.90 1nvwS1 GLU 941 HG2 0.04 0.06 0.04 -0.04 2.34 2.43 1nvwS1 GLU 941 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 1nvwS1 GLU 942 H 0.00 0.53 -0.07 -0.55 8.60 8.51 1nvwS1 GLU 942 HA -0.02 0.12 0.71 -0.75 4.29 4.34 1nvwS1 GLU 942 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 1nvwS1 GLU 942 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.98 1nvwS1 GLU 942 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.21 1nvwS1 GLU 942 HG3 -0.03 0.08 -0.00 -0.04 2.34 2.34 1nvwS1 GLY 943 H -0.00 0.27 -0.38 -0.55 8.43 7.78 1nvwS1 GLY 943 HA2 -0.01 0.13 0.90 -0.51 4.01 4.52 1nvwS1 GLY 943 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1nvwS1 ASN 944 H -0.01 0.32 -0.24 -0.55 8.53 8.05 1nvwS1 ASN 944 HA -0.01 0.12 0.83 -0.75 4.76 4.94 1nvwS1 ASN 944 HB2 -0.02 0.14 0.11 -0.04 2.88 3.07 1nvwS1 ASN 944 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.70 1nvwS1 ASN 944 HD21 -0.01 -0.10 -0.06 -0.04 7.03 6.82 1nvwS1 ASN 944 HD22 -0.01 0.75 0.15 -0.04 7.74 8.58 1nvwS1 PRO 945 HA -0.01 0.05 0.51 -0.51 4.44 4.48 1nvwS1 PRO 945 HB2 -0.02 0.13 0.11 -0.04 2.28 2.47 1nvwS1 PRO 945 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1nvwS1 PRO 945 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 1nvwS1 PRO 945 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1nvwS1 PRO 945 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1nvwS1 PRO 945 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 1nvwS1 GLU 946 H -0.01 0.10 0.22 -0.55 8.60 8.37 1nvwS1 GLU 946 HA -0.01 0.15 0.57 -0.75 4.29 4.24 1nvwS1 GLU 946 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.15 1nvwS1 GLU 946 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 1nvwS1 GLU 946 HG2 -0.01 0.08 0.10 -0.04 2.34 2.47 1nvwS1 GLU 946 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.36 1nvwS1 VAL 947 H -0.01 0.09 -0.01 -0.55 8.24 7.76 1nvwS1 VAL 947 HA -0.03 0.15 1.03 -0.75 4.13 4.52 1nvwS1 VAL 947 HB -0.02 0.07 -0.05 -0.04 2.12 2.08 1nvwS1 VAL 947 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1nvwS1 VAL 947 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.76 1nvwS1 LEU 948 H -0.03 0.55 0.13 -0.55 8.37 8.47 1nvwS1 LEU 948 HA -0.03 0.16 0.86 -0.75 4.35 4.59 1nvwS1 LEU 948 HB2 -0.03 -0.07 -0.03 -0.04 1.64 1.46 1nvwS1 LEU 948 HB3 -0.03 0.05 -0.08 -0.04 1.64 1.55 1nvwS1 LEU 948 HG -0.03 -0.04 -0.27 -0.04 1.64 1.26 1nvwS1 LEU 948 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1nvwS1 LEU 948 HD23 -0.02 0.05 -0.05 -0.04 0.89 0.83 1nvwS1 LYS 949 H -0.03 0.16 0.10 -0.55 8.42 8.09 1nvwS1 LYS 949 HA -0.02 0.35 0.86 -0.75 4.32 4.75 1nvwS1 LYS 949 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.85 1nvwS1 LYS 949 HB3 -0.02 -0.03 -0.08 -0.04 1.79 1.61 1nvwS1 LYS 949 HG2 -0.01 0.10 -0.13 -0.04 1.46 1.38 1nvwS1 LYS 949 HG3 -0.02 -0.09 -0.20 -0.04 1.46 1.11 1nvwS1 LYS 949 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1nvwS1 LYS 949 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1nvwS1 LYS 949 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1nvwS1 LYS 949 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1nvwS1 ARG 950 H -0.03 0.70 0.08 -0.55 8.46 8.66 1nvwS1 ARG 950 HA -0.17 0.08 0.71 -0.75 4.34 4.20 1nvwS1 ARG 950 HB2 -0.02 0.01 0.04 -0.04 1.90 1.88 1nvwS1 ARG 950 HB3 -0.12 0.03 -0.00 -0.04 1.80 1.67 1nvwS1 ARG 950 HG2 -0.06 0.01 -0.69 -0.04 1.67 0.89 1nvwS1 ARG 950 HG3 -0.04 -0.01 -0.17 -0.04 1.67 1.41 1nvwS1 ARG 950 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.06 1nvwS1 ARG 950 HD3 -0.13 0.03 0.09 -0.04 3.22 3.17 1nvwS1 HIS 951 H -0.26 0.18 0.07 -0.55 8.41 7.85 1nvwS1 HIS 951 HA -0.00 0.04 0.32 -0.75 4.63 4.23 1nvwS1 HIS 951 HB2 -0.00 0.18 0.05 -0.04 3.26 3.44 1nvwS1 HIS 951 HB3 -0.00 0.00 0.21 -0.04 3.20 3.37 1nvwS1 HIS 951 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 1nvwS1 HIS 951 HE1 0.01 0.00 -0.06 -0.04 7.75 7.65 1nvwS1 GLY 952 H 0.00 0.06 -0.31 -0.55 8.43 7.63 1nvwS1 GLY 952 HA2 0.01 -0.01 0.28 -0.51 4.01 3.79 1nvwS1 GLY 952 HA3 0.03 0.15 0.58 -0.51 4.01 4.25 1nvwS1 LYS 953 H 0.05 0.35 -0.62 -0.55 8.42 7.65 1nvwS1 LYS 953 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1nvwS1 LYS 953 HB2 0.03 0.07 0.08 -0.04 1.87 2.00 1nvwS1 LYS 953 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1nvwS1 LYS 953 HG2 0.06 0.11 0.10 -0.04 1.46 1.70 1nvwS1 LYS 953 HG3 0.04 0.02 0.11 -0.04 1.46 1.59 1nvwS1 LYS 953 HD2 0.01 -0.02 0.06 -0.04 1.69 1.69 1nvwS1 LYS 953 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1nvwS1 LYS 953 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1nvwS1 LYS 953 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1nvwS1 GLU 954 H -0.00 0.13 0.14 -0.55 8.60 8.33 1nvwS1 GLU 954 HA -0.01 0.18 0.90 -0.75 4.29 4.61 1nvwS1 GLU 954 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.17 1nvwS1 GLU 954 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.91 1nvwS1 GLU 954 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.17 1nvwS1 GLU 954 HG3 -0.00 0.09 -0.10 -0.04 2.34 2.29 1nvwS1 LEU 955 H -0.03 0.66 0.17 -0.55 8.37 8.63 1nvwS1 LEU 955 HA -0.04 0.11 0.61 -0.75 4.35 4.27 1nvwS1 LEU 955 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.52 1nvwS1 LEU 955 HB3 -0.06 -0.13 -0.10 -0.04 1.64 1.32 1nvwS1 LEU 955 HG -0.02 0.11 -0.20 -0.04 1.64 1.49 1nvwS1 LEU 955 HD13 -0.04 -0.01 -0.40 -0.04 0.93 0.45 1nvwS1 LEU 955 HD23 -0.02 0.04 -0.43 -0.04 0.89 0.44 1nvwS1 ILE 956 H -0.10 0.74 0.34 -0.55 8.25 8.68 1nvwS1 ILE 956 HA -0.11 0.17 0.64 -0.75 4.18 4.12 1nvwS1 ILE 956 HB -0.31 -0.04 0.14 -0.04 1.89 1.64 1nvwS1 ILE 956 HG12 -0.14 0.01 0.23 -0.04 1.49 1.55 1nvwS1 ILE 956 HG13 -0.38 -0.03 0.01 -0.04 1.21 0.76 1nvwS1 ILE 956 HG23 -0.82 0.01 -0.14 -0.04 0.93 -0.06 1nvwS1 ILE 956 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 1nvwS1 ASN 957 H -0.06 0.71 0.30 -0.55 8.53 8.93 1nvwS1 ASN 957 HA -0.03 0.04 0.59 -0.75 4.76 4.61 1nvwS1 ASN 957 HB2 -0.03 -0.09 -0.31 -0.04 2.88 2.41 1nvwS1 ASN 957 HB3 -0.03 0.19 0.09 -0.04 2.79 2.99 1nvwS1 ASN 957 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.83 1nvwS1 ASN 957 HD22 -0.03 1.04 0.06 -0.04 7.74 8.77 1nvwS1 PHE 958 H 0.07 0.38 0.27 -0.55 8.34 8.51 1nvwS1 PHE 958 HA -0.15 0.07 0.43 -0.75 4.62 4.22 1nvwS1 PHE 958 HB2 -0.15 -0.01 -0.09 -0.04 3.15 2.86 1nvwS1 PHE 958 HB3 -0.10 0.14 -0.29 -0.04 3.06 2.77 1nvwS1 PHE 958 HD2 -0.16 0.09 -0.11 -0.04 7.28 7.06 1nvwS1 PHE 958 HE2 -0.32 0.01 -0.09 -0.04 7.38 6.94 1nvwS1 PHE 958 HZ -0.67 0.03 -0.09 -0.04 7.32 6.56 1nvwS1 SER 959 H -0.01 0.37 -0.03 -0.55 8.46 8.24 1nvwS1 SER 959 HA -0.12 0.08 0.44 -0.75 4.49 4.15 1nvwS1 SER 959 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.94 1nvwS1 SER 959 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 1nvwS1 LYS 960 H -0.08 0.23 -0.40 -0.55 8.42 7.61 1nvwS1 LYS 960 HA -0.06 0.09 0.40 -0.75 4.32 3.99 1nvwS1 LYS 960 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 1nvwS1 LYS 960 HB3 -0.06 0.16 0.08 -0.04 1.79 1.93 1nvwS1 LYS 960 HG2 -0.04 -0.11 -0.17 -0.04 1.46 1.10 1nvwS1 LYS 960 HG3 -0.03 0.09 0.03 -0.04 1.46 1.51 1nvwS1 LYS 960 HD2 -0.02 0.11 -0.31 -0.04 1.69 1.42 1nvwS1 LYS 960 HD3 -0.02 -0.07 -0.08 -0.04 1.68 1.47 1nvwS1 LYS 960 HE2 -0.01 -0.18 0.03 -0.04 2.99 2.79 1nvwS1 LYS 960 HE3 -0.01 0.12 0.20 -0.04 2.99 3.26 1nvwS1 ARG 961 H -0.24 0.19 -0.35 -0.55 8.46 7.51 1nvwS1 ARG 961 HA -0.15 0.05 0.49 -0.75 4.34 3.97 1nvwS1 ARG 961 HB2 -0.64 0.12 0.13 -0.04 1.90 1.47 1nvwS1 ARG 961 HB3 -0.41 -0.00 -0.07 -0.04 1.80 1.28 1nvwS1 ARG 961 HG2 0.12 -0.01 -0.06 -0.04 1.67 1.67 1nvwS1 ARG 961 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 1nvwS1 ARG 961 HD2 -0.07 -0.10 -0.04 -0.04 3.22 2.97 1nvwS1 ARG 961 HD3 -0.06 0.07 0.02 -0.04 3.22 3.21 1nvwS1 ARG 962 H -0.46 0.50 -0.08 -0.55 8.46 7.88 1nvwS1 ARG 962 HA -0.30 0.02 0.43 -0.75 4.34 3.74 1nvwS1 ARG 962 HB2 -0.37 0.03 0.08 -0.04 1.90 1.60 1nvwS1 ARG 962 HB3 -0.18 0.08 0.09 -0.04 1.80 1.74 1nvwS1 ARG 962 HG2 -0.09 0.00 -0.10 -0.04 1.67 1.44 1nvwS1 ARG 962 HG3 -0.11 -0.03 0.04 -0.04 1.67 1.53 1nvwS1 ARG 962 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1nvwS1 ARG 962 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1nvwS1 LYS 963 H -0.14 0.37 -0.52 -0.55 8.42 7.58 1nvwS1 LYS 963 HA -0.06 0.04 0.45 -0.75 4.32 4.00 1nvwS1 LYS 963 HB2 -0.06 0.23 0.15 -0.04 1.87 2.15 1nvwS1 LYS 963 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.65 1nvwS1 LYS 963 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.33 1nvwS1 LYS 963 HG3 -0.06 0.11 0.04 -0.04 1.46 1.51 1nvwS1 LYS 963 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.60 1nvwS1 LYS 963 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1nvwS1 LYS 963 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1nvwS1 LYS 963 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1nvwS1 VAL 964 H -0.08 0.38 -0.09 -0.55 8.24 7.89 1nvwS1 VAL 964 HA -0.01 0.07 0.54 -0.75 4.13 3.99 1nvwS1 VAL 964 HB -0.05 0.08 0.17 -0.04 2.12 2.28 1nvwS1 VAL 964 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1nvwS1 VAL 964 HG23 -0.01 0.07 0.05 -0.04 0.95 1.02 1nvwS1 ALA 965 H -0.09 0.60 -0.11 -0.55 8.40 8.25 1nvwS1 ALA 965 HA -0.04 0.01 0.41 -0.75 4.34 3.96 1nvwS1 ALA 965 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 1nvwS1 GLU 966 H -0.06 0.32 -0.49 -0.55 8.60 7.82 1nvwS1 GLU 966 HA -0.04 0.03 0.45 -0.75 4.29 3.98 1nvwS1 GLU 966 HB2 -0.05 0.19 0.22 -0.04 2.09 2.42 1nvwS1 GLU 966 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.91 1nvwS1 GLU 966 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1nvwS1 GLU 966 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.29 1nvwS1 ILE 967 H -0.04 0.33 -0.36 -0.55 8.25 7.64 1nvwS1 ILE 967 HA -0.06 0.06 0.52 -0.75 4.18 3.94 1nvwS1 ILE 967 HB -0.02 0.16 0.18 -0.04 1.89 2.17 1nvwS1 ILE 967 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.44 1nvwS1 ILE 967 HG13 -0.00 0.16 0.08 -0.04 1.21 1.41 1nvwS1 ILE 967 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1nvwS1 ILE 967 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 1nvwS1 THR 968 H -0.06 0.51 0.04 -0.55 8.28 8.22 1nvwS1 THR 968 HA -0.14 0.04 0.42 -0.75 4.39 3.95 1nvwS1 THR 968 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1nvwS1 THR 968 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1nvwS1 GLY 969 H -0.07 0.46 -0.44 -0.55 8.43 7.83 1nvwS1 GLY 969 HA2 -0.06 0.03 0.44 -0.51 4.01 3.91 1nvwS1 GLY 969 HA3 -0.06 0.09 0.28 -0.51 4.01 3.81 1nvwS1 GLU 970 H -0.12 0.39 -0.19 -0.55 8.60 8.14 1nvwS1 GLU 970 HA -0.16 0.03 0.41 -0.75 4.29 3.82 1nvwS1 GLU 970 HB2 -0.06 0.10 0.17 -0.04 2.09 2.26 1nvwS1 GLU 970 HB3 -0.17 0.06 0.14 -0.04 1.99 1.98 1nvwS1 GLU 970 HG2 0.11 -0.01 -0.13 -0.04 2.34 2.28 1nvwS1 GLU 970 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 1nvwS1 ILE 971 H -0.33 0.46 -0.22 -0.55 8.25 7.61 1nvwS1 ILE 971 HA -0.21 -0.02 0.33 -0.75 4.18 3.53 1nvwS1 ILE 971 HB -0.28 0.12 0.13 -0.04 1.89 1.82 1nvwS1 ILE 971 HG12 -1.42 -0.08 -0.00 -0.04 1.49 -0.05 1nvwS1 ILE 971 HG13 -1.03 0.16 0.07 -0.04 1.21 0.37 1nvwS1 ILE 971 HG23 -0.28 -0.00 -0.19 -0.04 0.93 0.42 1nvwS1 ILE 971 HD13 -0.35 -0.04 -0.08 -0.04 0.88 0.36 1nvwS1 GLN 972 H -0.12 0.44 -0.25 -0.55 8.47 8.00 1nvwS1 GLN 972 HA -0.06 0.08 0.43 -0.75 4.36 4.05 1nvwS1 GLN 972 HB2 -0.07 0.06 0.17 -0.04 2.15 2.28 1nvwS1 GLN 972 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 1nvwS1 GLN 972 HG2 -0.07 0.02 0.05 -0.04 2.40 2.36 1nvwS1 GLN 972 HG3 -0.07 0.26 0.12 -0.04 2.39 2.65 1nvwS1 GLN 972 HE21 -0.05 -0.03 0.03 -0.04 6.97 6.87 1nvwS1 GLN 972 HE22 -0.07 0.06 0.04 -0.04 7.69 7.68 1nvwS1 GLN 973 H -0.13 0.51 -0.22 -0.55 8.47 8.08 1nvwS1 GLN 973 HA -0.09 -0.02 0.43 -0.75 4.36 3.92 1nvwS1 GLN 973 HB2 -0.18 0.03 0.14 -0.04 2.15 2.11 1nvwS1 GLN 973 HB3 -0.43 0.15 0.16 -0.04 2.02 1.86 1nvwS1 GLN 973 HG2 -0.14 -0.05 0.09 -0.04 2.40 2.26 1nvwS1 GLN 973 HG3 -0.19 -0.05 0.03 -0.04 2.39 2.13 1nvwS1 GLN 973 HE21 -0.96 0.02 -0.08 -0.04 6.97 5.91 1nvwS1 GLN 973 HE22 -0.80 -0.00 -0.02 -0.04 7.69 6.83 1nvwS1 TYR 974 H -0.01 0.39 -0.28 -0.55 8.29 7.84 1nvwS1 TYR 974 HA 0.05 0.06 0.63 -0.75 4.56 4.55 1nvwS1 TYR 974 HB2 0.17 0.10 0.08 -0.04 3.06 3.36 1nvwS1 TYR 974 HB3 0.02 -0.02 0.16 -0.04 2.98 3.10 1nvwS1 TYR 974 HD2 0.05 0.00 -0.02 -0.04 7.15 7.14 1nvwS1 TYR 974 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 1nvwS1 GLN 975 H 0.12 0.45 -0.51 -0.55 8.47 7.98 1nvwS1 GLN 975 HA 0.29 0.15 0.78 -0.75 4.36 4.83 1nvwS1 GLN 975 HB2 0.01 0.10 0.15 -0.04 2.15 2.36 1nvwS1 GLN 975 HB3 0.01 -0.02 0.14 -0.04 2.02 2.12 1nvwS1 GLN 975 HG2 -0.30 -0.05 -0.13 -0.04 2.40 1.87 1nvwS1 GLN 975 HG3 -0.03 0.25 -0.04 -0.04 2.39 2.52 1nvwS1 GLN 975 HE21 -0.18 0.31 -0.01 -0.04 6.97 7.05 1nvwS1 GLN 975 HE22 -0.45 0.31 0.16 -0.04 7.69 7.67 1nvwS1 ASN 976 H 0.07 0.23 -0.14 -0.55 8.53 8.14 1nvwS1 ASN 976 HA 0.05 0.10 0.53 -0.75 4.76 4.68 1nvwS1 ASN 976 HB2 0.02 0.04 0.15 -0.04 2.88 3.05 1nvwS1 ASN 976 HB3 0.03 -0.07 0.01 -0.04 2.79 2.72 1nvwS1 ASN 976 HD21 -0.02 -0.09 -0.01 -0.04 7.03 6.87 1nvwS1 ASN 976 HD22 -0.02 0.10 0.15 -0.04 7.74 7.93 1nvwS1 GLN 977 H 0.06 0.10 -0.07 -0.55 8.47 8.01 1nvwS1 GLN 977 HA 0.03 0.09 0.48 -0.75 4.36 4.21 1nvwS1 GLN 977 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.14 1nvwS1 GLN 977 HB3 0.00 0.07 -0.05 -0.04 2.02 1.99 1nvwS1 GLN 977 HG2 0.03 0.02 -0.04 -0.04 2.40 2.36 1nvwS1 GLN 977 HG3 0.03 -0.05 0.01 -0.04 2.39 2.33 1nvwS1 GLN 977 HE21 0.02 0.05 0.02 -0.04 6.97 7.02 1nvwS1 GLN 977 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 1nvwS1 PRO 978 HA 0.12 0.10 0.63 -0.51 4.44 4.78 1nvwS1 PRO 978 HB2 0.21 0.00 -0.02 -0.04 2.28 2.43 1nvwS1 PRO 978 HB3 0.09 0.09 0.06 -0.04 2.02 2.22 1nvwS1 PRO 978 HG2 0.08 -0.05 0.02 -0.04 2.03 2.04 1nvwS1 PRO 978 HG3 -0.13 0.00 0.05 -0.04 2.03 1.91 1nvwS1 PRO 978 HD2 0.03 -0.02 0.25 -0.04 3.68 3.90 1nvwS1 PRO 978 HD3 0.02 0.49 0.37 -0.04 3.65 4.50 1nvwS1 TYR 979 H 0.30 0.11 0.14 -0.55 8.29 8.30 1nvwS1 TYR 979 HA 0.06 0.14 0.55 -0.75 4.56 4.56 1nvwS1 TYR 979 HB2 0.06 -0.03 0.12 -0.04 3.06 3.16 1nvwS1 TYR 979 HB3 0.00 -0.05 -0.14 -0.04 2.98 2.75 1nvwS1 TYR 979 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.07 1nvwS1 TYR 979 HE2 -0.00 0.11 -0.11 -0.04 6.85 6.81 1nvwS1 CYS 980 H -0.09 0.21 0.07 -0.55 8.50 8.14 1nvwS1 CYS 980 HA -0.90 0.15 0.61 -0.75 4.58 3.69 1nvwS1 CYS 980 HB2 -1.28 0.04 0.04 -0.04 2.97 1.72 1nvwS1 CYS 980 HB3 -0.39 0.00 0.17 -0.04 2.97 2.70 1nvwS1 LEU 981 H -0.01 0.53 -0.12 -0.55 8.37 8.22 1nvwS1 LEU 981 HA -0.07 0.14 0.78 -0.75 4.35 4.45 1nvwS1 LEU 981 HB2 -0.01 0.00 -0.12 -0.04 1.64 1.47 1nvwS1 LEU 981 HB3 -0.05 -0.00 -0.12 -0.04 1.64 1.43 1nvwS1 LEU 981 HG 0.04 -0.08 -0.49 -0.04 1.64 1.07 1nvwS1 LEU 981 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1nvwS1 LEU 981 HD23 -0.05 0.04 -0.02 -0.04 0.89 0.81 1nvwS1 ARG 982 H -0.04 0.21 0.06 -0.55 8.46 8.14 1nvwS1 ARG 982 HA 0.03 0.11 0.67 -0.75 4.34 4.39 1nvwS1 ARG 982 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 1nvwS1 ARG 982 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 1nvwS1 ARG 982 HG2 0.04 0.14 -0.19 -0.04 1.67 1.62 1nvwS1 ARG 982 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 1nvwS1 ARG 982 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 1nvwS1 ARG 982 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 1nvwS1 VAL 983 H 0.04 0.16 0.18 -0.55 8.24 8.07 1nvwS1 VAL 983 HA 0.02 0.09 0.48 -0.75 4.13 3.96 1nvwS1 VAL 983 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1nvwS1 VAL 983 HG13 0.06 -0.04 -0.22 -0.04 0.97 0.73 1nvwS1 VAL 983 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 1nvwS1 GLU 984 H 0.04 0.20 0.07 -0.55 8.60 8.37 1nvwS1 GLU 984 HA 0.11 0.20 0.82 -0.75 4.29 4.66 1nvwS1 GLU 984 HB2 -0.03 0.17 0.01 -0.04 2.09 2.20 1nvwS1 GLU 984 HB3 0.03 -0.15 0.22 -0.04 1.99 2.05 1nvwS1 GLU 984 HG2 0.21 0.12 0.02 -0.04 2.34 2.65 1nvwS1 GLU 984 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.23 1nvwS1 SER 985 H 0.10 0.30 -0.02 -0.55 8.46 8.30 1nvwS1 SER 985 HA 0.09 0.10 0.29 -0.75 4.49 4.21 1nvwS1 SER 985 HB2 0.09 -0.05 0.10 -0.04 3.95 4.06 1nvwS1 SER 985 HB3 0.07 0.06 -0.02 -0.04 3.93 4.01 1nvwS1 ASP 986 H 0.20 0.08 -0.20 -0.55 8.40 7.93 1nvwS1 ASP 986 HA 0.14 0.16 0.52 -0.75 4.63 4.70 1nvwS1 ASP 986 HB2 0.37 -0.04 0.04 -0.04 2.71 3.04 1nvwS1 ASP 986 HB3 0.18 0.04 -0.04 -0.04 2.70 2.84 1nvwS1 ILE 987 H 0.28 0.16 -0.09 -0.55 8.25 8.04 1nvwS1 ILE 987 HA 0.33 0.07 0.43 -0.75 4.18 4.26 1nvwS1 ILE 987 HB 0.09 0.06 0.11 -0.04 1.89 2.11 1nvwS1 ILE 987 HG12 -0.35 0.01 -0.05 -0.04 1.49 1.06 1nvwS1 ILE 987 HG13 0.15 -0.12 0.00 -0.04 1.21 1.20 1nvwS1 ILE 987 HG23 0.18 0.02 -0.12 -0.04 0.93 0.96 1nvwS1 ILE 987 HD13 -0.61 0.02 -0.04 -0.04 0.88 0.21 1nvwS1 LYS 988 H 0.17 0.54 -0.10 -0.55 8.42 8.48 1nvwS1 LYS 988 HA 0.21 0.05 0.32 -0.75 4.32 4.14 1nvwS1 LYS 988 HB2 0.10 -0.07 -0.01 -0.04 1.87 1.85 1nvwS1 LYS 988 HB3 0.11 0.08 0.03 -0.04 1.79 1.97 1nvwS1 LYS 988 HG2 0.08 0.03 -0.32 -0.04 1.46 1.21 1nvwS1 LYS 988 HG3 0.07 0.01 -0.04 -0.04 1.46 1.46 1nvwS1 LYS 988 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.58 1nvwS1 LYS 988 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.62 1nvwS1 LYS 988 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1nvwS1 LYS 988 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1nvwS1 ARG 989 H 0.15 0.45 -0.24 -0.55 8.46 8.26 1nvwS1 ARG 989 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1nvwS1 ARG 989 HB2 0.08 0.20 0.19 -0.04 1.90 2.34 1nvwS1 ARG 989 HB3 0.09 0.04 0.08 -0.04 1.80 1.97 1nvwS1 ARG 989 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1nvwS1 ARG 989 HG3 0.03 -0.00 0.04 -0.04 1.67 1.69 1nvwS1 ARG 989 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1nvwS1 ARG 989 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 1nvwS1 PHE 990 H 0.26 0.53 -0.16 -0.55 8.34 8.41 1nvwS1 PHE 990 HA -0.08 0.02 0.33 -0.75 4.62 4.14 1nvwS1 PHE 990 HB2 0.13 -0.03 0.10 -0.04 3.15 3.32 1nvwS1 PHE 990 HB3 -0.06 0.09 0.18 -0.04 3.06 3.24 1nvwS1 PHE 990 HD2 -0.86 0.04 -0.12 -0.04 7.28 6.30 1nvwS1 PHE 990 HE2 -0.56 0.04 -0.16 -0.04 7.38 6.66 1nvwS1 PHE 990 HZ 0.02 -0.06 -0.16 -0.04 7.32 7.08 1nvwS1 PHE 991 H 0.15 0.49 -0.26 -0.55 8.34 8.16 1nvwS1 PHE 991 HA -0.51 0.05 0.52 -0.75 4.62 3.92 1nvwS1 PHE 991 HB2 0.03 0.09 0.06 -0.04 3.15 3.29 1nvwS1 PHE 991 HB3 -0.03 -0.02 -0.01 -0.04 3.06 2.97 1nvwS1 PHE 991 HD2 -0.17 0.04 -0.06 -0.04 7.28 7.05 1nvwS1 PHE 991 HE2 -0.17 -0.05 -0.07 -0.04 7.38 7.05 1nvwS1 PHE 991 HZ 0.21 -0.03 -0.09 -0.04 7.32 7.37 1nvwS1 GLU 992 H 0.04 0.37 -0.23 -0.55 8.60 8.22 1nvwS1 GLU 992 HA 0.05 0.05 0.54 -0.75 4.29 4.18 1nvwS1 GLU 992 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1nvwS1 GLU 992 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1nvwS1 GLU 992 HG2 0.04 -0.04 0.01 -0.04 2.34 2.32 1nvwS1 GLU 992 HG3 0.07 0.22 0.03 -0.04 2.34 2.62 1nvwS1 ASN 993 H -0.15 0.39 -0.24 -0.55 8.53 7.99 1nvwS1 ASN 993 HA -0.09 0.14 0.63 -0.75 4.76 4.67 1nvwS1 ASN 993 HB2 -0.16 0.06 0.03 -0.04 2.88 2.77 1nvwS1 ASN 993 HB3 -0.10 -0.08 0.11 -0.04 2.79 2.68 1nvwS1 ASN 993 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.85 1nvwS1 ASN 993 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.58 1nvwS1 LEU 994 H -0.29 0.20 -0.63 -0.55 8.37 7.11 1nvwS1 LEU 994 HA -0.44 -0.03 0.39 -0.75 4.35 3.51 1nvwS1 LEU 994 HB2 -0.36 0.21 0.09 -0.04 1.64 1.54 1nvwS1 LEU 994 HB3 -0.43 -0.07 -0.09 -0.04 1.64 1.00 1nvwS1 LEU 994 HG -1.04 0.09 0.05 -0.04 1.64 0.69 1nvwS1 LEU 994 HD13 -1.03 -0.01 -0.01 -0.04 0.93 -0.17 1nvwS1 LEU 994 HD23 -1.24 -0.03 -0.03 -0.04 0.89 -0.45 1nvwS1 ASN 995 H -0.16 0.12 0.04 -0.55 8.53 7.98 1nvwS1 ASN 995 HA -0.11 0.14 0.71 -0.75 4.76 4.75 1nvwS1 ASN 995 HB2 -0.10 0.19 -0.26 -0.04 2.88 2.68 1nvwS1 ASN 995 HB3 -0.08 -0.02 0.15 -0.04 2.79 2.80 1nvwS1 ASN 995 HD21 -0.07 0.12 -0.00 -0.04 7.03 7.04 1nvwS1 ASN 995 HD22 -0.06 0.01 0.04 -0.04 7.74 7.69 1nvwS1 PRO 996 HA 0.09 0.09 0.39 -0.51 4.44 4.50 1nvwS1 PRO 996 HB2 -0.10 -0.01 -0.08 -0.04 2.28 2.05 1nvwS1 PRO 996 HB3 0.26 0.05 -0.09 -0.04 2.02 2.20 1nvwS1 PRO 996 HG2 0.13 0.26 0.11 -0.04 2.03 2.48 1nvwS1 PRO 996 HG3 0.26 -0.00 0.05 -0.04 2.03 2.30 1nvwS1 PRO 996 HD2 -0.08 0.04 0.12 -0.04 3.68 3.72 1nvwS1 PRO 996 HD3 -0.09 0.23 -0.23 -0.04 3.65 3.52 1nvwS1 MET 997 H -0.34 0.11 -0.15 -0.55 8.47 7.54 1nvwS1 MET 997 HA -1.35 0.05 0.35 -0.75 4.52 2.82 1nvwS1 MET 997 HB2 -0.25 0.01 -0.00 -0.04 2.15 1.87 1nvwS1 MET 997 HB3 -0.24 0.15 -0.18 -0.04 2.03 1.72 1nvwS1 MET 997 HG2 -0.55 -0.05 -0.12 -0.04 2.63 1.87 1nvwS1 MET 997 HG3 -0.54 -0.03 -0.07 -0.04 2.56 1.88 1nvwS1 MET 997 HE3 0.02 0.01 -0.33 -0.04 2.10 1.76 1nvwS1 GLY 998 H -0.16 0.12 -0.36 -0.55 8.43 7.48 1nvwS1 GLY 998 HA2 -0.07 0.08 0.28 -0.51 4.01 3.78 1nvwS1 GLY 998 HA3 -0.08 0.02 0.46 -0.51 4.01 3.90 1nvwS1 ASN 999 H -0.04 0.11 0.18 -0.55 8.53 8.23 1nvwS1 ASN 999 HA -0.03 0.17 0.59 -0.75 4.76 4.74 1nvwS1 ASN 999 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 1nvwS1 ASN 999 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1nvwS1 ASN 999 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1nvwS1 ASN 999 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1nvwS1 SER 1000 H -0.04 0.32 -0.28 -0.55 8.46 7.92 1nvwS1 SER 1000 HA 0.02 0.03 0.50 -0.75 4.49 4.28 1nvwS1 SER 1000 HB2 0.05 0.13 -0.02 -0.04 3.95 4.07 1nvwS1 SER 1000 HB3 0.10 -0.14 0.05 -0.04 3.93 3.89 1nvwS1 MET 1001 H 0.06 0.03 0.16 -0.55 8.47 8.17 1nvwS1 MET 1001 HA 0.03 0.25 0.67 -0.75 4.52 4.73 1nvwS1 MET 1001 HB2 0.05 -0.16 0.07 -0.04 2.15 2.07 1nvwS1 MET 1001 HB3 0.04 -0.03 0.13 -0.04 2.03 2.13 1nvwS1 MET 1001 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 1nvwS1 MET 1001 HG3 0.03 0.01 0.04 -0.04 2.56 2.59 1nvwS1 MET 1001 HE3 0.01 0.02 -0.21 -0.04 2.10 1.88 1nvwS1 GLU 1002 H 0.06 0.21 0.13 -0.55 8.60 8.45 1nvwS1 GLU 1002 HA 0.15 0.12 0.35 -0.75 4.29 4.15 1nvwS1 GLU 1002 HB2 0.07 0.10 0.14 -0.04 2.09 2.36 1nvwS1 GLU 1002 HB3 0.06 -0.08 0.18 -0.04 1.99 2.11 1nvwS1 GLU 1002 HG2 0.08 -0.01 -0.24 -0.04 2.34 2.12 1nvwS1 GLU 1002 HG3 0.09 0.05 -0.00 -0.04 2.34 2.44 1nvwS1 LYS 1003 H 0.07 0.12 -0.05 -0.55 8.42 8.00 1nvwS1 LYS 1003 HA 0.06 0.09 0.38 -0.75 4.32 4.09 1nvwS1 LYS 1003 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 1nvwS1 LYS 1003 HB3 0.05 -0.05 0.09 -0.04 1.79 1.83 1nvwS1 LYS 1003 HG2 0.04 0.02 -0.27 -0.04 1.46 1.21 1nvwS1 LYS 1003 HG3 0.03 0.02 0.00 -0.04 1.46 1.47 1nvwS1 LYS 1003 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1nvwS1 LYS 1003 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1nvwS1 LYS 1003 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1nvwS1 LYS 1003 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1nvwS1 GLU 1004 H 0.08 0.05 -0.19 -0.55 8.60 8.00 1nvwS1 GLU 1004 HA 0.09 0.06 0.40 -0.75 4.29 4.08 1nvwS1 GLU 1004 HB2 0.07 0.02 0.10 -0.04 2.09 2.24 1nvwS1 GLU 1004 HB3 0.09 -0.11 0.15 -0.04 1.99 2.08 1nvwS1 GLU 1004 HG2 0.14 0.10 -0.34 -0.04 2.34 2.20 1nvwS1 GLU 1004 HG3 0.10 0.01 -0.08 -0.04 2.34 2.33 1nvwS1 PHE 1005 H 0.25 0.57 -0.21 -0.55 8.34 8.40 1nvwS1 PHE 1005 HA 0.13 0.07 0.51 -0.75 4.62 4.58 1nvwS1 PHE 1005 HB2 0.05 0.02 -0.03 -0.04 3.15 3.15 1nvwS1 PHE 1005 HB3 0.07 0.05 0.04 -0.04 3.06 3.18 1nvwS1 PHE 1005 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 1nvwS1 PHE 1005 HE2 0.13 0.02 -0.10 -0.04 7.38 7.39 1nvwS1 PHE 1005 HZ 0.15 0.03 -0.15 -0.04 7.32 7.31 1nvwS1 THR 1006 H 0.15 0.80 0.09 -0.55 8.28 8.78 1nvwS1 THR 1006 HA -0.09 0.02 0.44 -0.75 4.39 4.00 1nvwS1 THR 1006 HB 0.06 0.06 0.17 -0.04 4.32 4.56 1nvwS1 THR 1006 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1nvwS1 ASP 1007 H 0.06 0.67 -0.15 -0.55 8.40 8.42 1nvwS1 ASP 1007 HA 0.07 0.01 0.43 -0.75 4.63 4.39 1nvwS1 ASP 1007 HB2 0.08 0.10 0.13 -0.04 2.71 2.98 1nvwS1 ASP 1007 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.69 1nvwS1 TYR 1008 H 0.12 0.41 -0.24 -0.55 8.29 8.03 1nvwS1 TYR 1008 HA -0.01 -0.02 0.41 -0.75 4.56 4.19 1nvwS1 TYR 1008 HB2 0.02 -0.00 0.16 -0.04 3.06 3.20 1nvwS1 TYR 1008 HB3 -0.14 0.17 0.27 -0.04 2.98 3.24 1nvwS1 TYR 1008 HD2 -0.14 0.00 -0.01 -0.04 7.15 6.96 1nvwS1 TYR 1008 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 1nvwS1 LEU 1009 H -0.24 0.56 -0.13 -0.55 8.37 8.01 1nvwS1 LEU 1009 HA -0.48 0.04 0.34 -0.75 4.35 3.49 1nvwS1 LEU 1009 HB2 -0.18 0.10 0.12 -0.04 1.64 1.64 1nvwS1 LEU 1009 HB3 -0.15 -0.04 -0.03 -0.04 1.64 1.38 1nvwS1 LEU 1009 HG -0.92 0.17 0.03 -0.04 1.64 0.88 1nvwS1 LEU 1009 HD13 -0.26 -0.03 -0.06 -0.04 0.93 0.54 1nvwS1 LEU 1009 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.62 1nvwS1 PHE 1010 H 0.04 0.43 -0.23 -0.55 8.34 8.02 1nvwS1 PHE 1010 HA -0.09 0.03 0.43 -0.75 4.62 4.24 1nvwS1 PHE 1010 HB2 -0.06 0.01 0.10 -0.04 3.15 3.16 1nvwS1 PHE 1010 HB3 -0.05 0.06 0.12 -0.04 3.06 3.15 1nvwS1 PHE 1010 HD2 -0.02 -0.04 -0.18 -0.04 7.28 7.00 1nvwS1 PHE 1010 HE2 0.00 0.05 -0.09 -0.04 7.38 7.30 1nvwS1 PHE 1010 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1nvwS1 ASN 1011 H -0.03 0.68 -0.03 -0.55 8.53 8.61 1nvwS1 ASN 1011 HA -0.14 -0.00 0.43 -0.75 4.76 4.29 1nvwS1 ASN 1011 HB2 -0.07 0.12 0.16 -0.04 2.88 3.04 1nvwS1 ASN 1011 HB3 -0.05 -0.05 0.02 -0.04 2.79 2.67 1nvwS1 ASN 1011 HD21 0.07 -0.09 -0.05 -0.04 7.03 6.92 1nvwS1 ASN 1011 HD22 0.06 -0.01 -0.07 -0.04 7.74 7.68 1nvwS1 LYS 1012 H -0.34 0.56 -0.21 -0.55 8.42 7.87 1nvwS1 LYS 1012 HA -0.22 -0.04 0.38 -0.75 4.32 3.69 1nvwS1 LYS 1012 HB2 -0.48 0.10 0.16 -0.04 1.87 1.61 1nvwS1 LYS 1012 HB3 -0.28 0.10 -0.07 -0.04 1.79 1.50 1nvwS1 LYS 1012 HG2 -0.46 -0.07 0.01 -0.04 1.46 0.90 1nvwS1 LYS 1012 HG3 -0.52 -0.05 -0.08 -0.04 1.46 0.77 1nvwS1 LYS 1012 HD2 -0.19 0.34 0.02 -0.04 1.69 1.81 1nvwS1 LYS 1012 HD3 -0.18 -0.09 0.06 -0.04 1.68 1.44 1nvwS1 LYS 1012 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 1nvwS1 LYS 1012 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 1nvwS1 SER 1013 H -0.28 0.42 -0.22 -0.55 8.46 7.84 1nvwS1 SER 1013 HA -0.18 0.01 0.39 -0.75 4.49 3.96 1nvwS1 SER 1013 HB2 -0.17 -0.08 0.20 -0.04 3.95 3.86 1nvwS1 SER 1013 HB3 -0.48 0.11 0.20 -0.04 3.93 3.72 1nvwS1 LEU 1014 H -0.36 0.38 -0.27 -0.55 8.37 7.58 1nvwS1 LEU 1014 HA -0.18 0.12 0.36 -0.75 4.35 3.90 1nvwS1 LEU 1014 HB2 -0.19 0.13 0.16 -0.04 1.64 1.69 1nvwS1 LEU 1014 HB3 -0.11 -0.11 0.04 -0.04 1.64 1.41 1nvwS1 LEU 1014 HG -0.76 0.12 0.00 -0.04 1.64 0.96 1nvwS1 LEU 1014 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1nvwS1 LEU 1014 HD23 -0.15 -0.01 0.00 -0.04 0.89 0.69 1nvwS1 GLU 1015 H -0.15 0.40 -0.24 -0.55 8.60 8.07 1nvwS1 GLU 1015 HA 0.00 -0.01 0.48 -0.75 4.29 4.00 1nvwS1 GLU 1015 HB2 -0.04 -0.10 0.06 -0.04 2.09 1.98 1nvwS1 GLU 1015 HB3 -0.12 0.15 0.24 -0.04 1.99 2.22 1nvwS1 GLU 1015 HG2 -0.01 0.08 -0.37 -0.04 2.34 1.99 1nvwS1 GLU 1015 HG3 0.13 -0.08 -0.02 -0.04 2.34 2.33 1nvwS1 ILE 1016 H -0.17 0.61 0.02 -0.55 8.25 8.17 1nvwS1 ILE 1016 HA -0.28 0.00 0.41 -0.75 4.18 3.56 1nvwS1 ILE 1016 HB -0.31 0.01 0.07 -0.04 1.89 1.62 1nvwS1 ILE 1016 HG12 -0.17 0.14 0.14 -0.04 1.49 1.56 1nvwS1 ILE 1016 HG13 -0.12 -0.02 -0.19 -0.04 1.21 0.83 1nvwS1 ILE 1016 HG23 -0.44 0.03 0.01 -0.04 0.93 0.48 1nvwS1 ILE 1016 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.62 1nvwS1 GLU 1017 H -0.06 0.33 -0.54 -0.55 8.60 7.78 1nvwS1 GLU 1017 HA 0.03 0.07 0.60 -0.75 4.29 4.23 1nvwS1 GLU 1017 HB2 -0.02 0.05 0.06 -0.04 2.09 2.15 1nvwS1 GLU 1017 HB3 0.07 -0.06 0.12 -0.04 1.99 2.08 1nvwS1 GLU 1017 HG2 0.05 0.03 0.12 -0.04 2.34 2.50 1nvwS1 GLU 1017 HG3 -0.02 0.08 -0.32 -0.04 2.34 2.04 1nvwS1 PRO 1018 HA -0.02 0.07 0.51 -0.51 4.44 4.48 1nvwS1 PRO 1018 HB2 0.01 0.09 -0.15 -0.04 2.28 2.19 1nvwS1 PRO 1018 HB3 0.00 -0.13 0.12 -0.04 2.02 1.97 1nvwS1 PRO 1018 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1nvwS1 PRO 1018 HG3 0.02 0.15 0.14 -0.04 2.03 2.30 1nvwS1 PRO 1018 HD2 0.02 0.02 0.06 -0.04 3.68 3.74 1nvwS1 PRO 1018 HD3 0.05 0.20 -0.24 -0.04 3.65 3.61 1nvwS1 ARG 1019 H -0.00 0.03 0.20 -0.55 8.46 8.13 1nvwS1 ARG 1019 HA 0.02 0.08 0.55 -0.75 4.34 4.23 1nvwS1 ARG 1019 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 1nvwS1 ARG 1019 HB3 0.02 0.04 0.10 -0.04 1.80 1.92 1nvwS1 ARG 1019 HG2 0.01 0.08 0.07 -0.04 1.67 1.79 1nvwS1 ARG 1019 HG3 0.01 -0.02 0.10 -0.04 1.67 1.71 1nvwS1 ARG 1019 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 1nvwS1 ARG 1019 HD3 0.05 -0.00 0.05 -0.04 3.22 3.28 1nvwS1 ASN 1020 H 0.02 0.06 0.19 -0.55 8.53 8.26 1nvwS1 ASN 1020 HA 0.03 0.16 0.40 -0.75 4.76 4.59 1nvwS1 ASN 1020 HB2 0.02 -0.04 0.10 -0.04 2.88 2.91 1nvwS1 ASN 1020 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 1nvwS1 ASN 1020 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 1nvwS1 ASN 1020 HD22 0.01 -0.04 0.09 -0.04 7.74 7.76 1nvwS1 PRO 1021 HA 0.02 0.05 0.30 -0.51 4.44 4.29 1nvwS1 PRO 1021 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 1nvwS1 PRO 1021 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1nvwS1 PRO 1021 HG2 0.01 0.04 -0.09 -0.04 2.03 1.95 1nvwS1 PRO 1021 HG3 0.01 -0.02 0.05 -0.04 2.03 2.02 1nvwS1 PRO 1021 HD2 0.01 0.09 0.25 -0.04 3.68 4.00 1nvwS1 PRO 1021 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 1nvwS1 LYS 1022 H 0.01 0.40 0.04 -0.55 8.42 8.32 1nvwS1 LYS 1022 HA 0.00 -0.04 0.43 -0.75 4.32 3.97 1nvwS1 LYS 1022 HB2 0.01 0.09 -0.00 -0.04 1.87 1.93 1nvwS1 LYS 1022 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1nvwS1 LYS 1022 HG2 0.01 -0.11 0.02 -0.04 1.46 1.34 1nvwS1 LYS 1022 HG3 0.01 0.16 0.02 -0.04 1.46 1.61 1nvwS1 LYS 1022 HD2 0.01 -0.07 0.03 -0.04 1.69 1.61 1nvwS1 LYS 1022 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 1nvwS1 LYS 1022 HE2 -0.00 0.09 0.04 -0.04 2.99 3.08 1nvwS1 LYS 1022 HE3 0.00 -0.06 0.03 -0.04 2.99 2.91 1nvwS1 PRO 1023 HA -0.01 0.00 0.40 -0.51 4.44 4.33 1nvwS1 PRO 1023 HB2 -0.03 0.01 -0.07 -0.04 2.28 2.14 1nvwS1 PRO 1023 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.01 1nvwS1 PRO 1023 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1nvwS1 PRO 1023 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1nvwS1 PRO 1023 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1nvwS1 PRO 1023 HD3 -0.00 0.07 0.28 -0.04 3.65 3.96 1nvwS1 LEU 1024 H -0.05 0.03 0.14 -0.55 8.37 7.94 1nvwS1 LEU 1024 HA -0.04 0.26 0.70 -0.75 4.35 4.52 1nvwS1 LEU 1024 HB2 -0.24 0.00 0.12 -0.04 1.64 1.48 1nvwS1 LEU 1024 HB3 -0.18 -0.14 0.23 -0.04 1.64 1.52 1nvwS1 LEU 1024 HG -0.12 0.11 -0.14 -0.04 1.64 1.45 1nvwS1 LEU 1024 HD13 -0.07 0.01 0.13 -0.04 0.93 0.96 1nvwS1 LEU 1024 HD23 -0.60 -0.06 0.06 -0.04 0.89 0.24 1nvwS1 PRO 1025 HA -0.13 -0.01 0.50 -0.51 4.44 4.30 1nvwS1 PRO 1025 HB2 -0.53 0.04 0.12 -0.04 2.28 1.87 1nvwS1 PRO 1025 HB3 -0.16 -0.05 0.11 -0.04 2.02 1.88 1nvwS1 PRO 1025 HG2 0.28 0.07 -0.00 -0.04 2.03 2.33 1nvwS1 PRO 1025 HG3 0.08 0.09 0.10 -0.04 2.03 2.25 1nvwS1 PRO 1025 HD2 0.05 0.13 0.25 -0.04 3.68 4.07 1nvwS1 PRO 1025 HD3 -0.01 0.31 0.23 -0.04 3.65 4.14 1nvwS1 ARG 1026 H -0.34 0.14 0.22 -0.55 8.46 7.93 1nvwS1 ARG 1026 HA -0.00 0.18 0.90 -0.75 4.34 4.65 1nvwS1 ARG 1026 HB2 -0.14 -0.04 0.04 -0.04 1.90 1.72 1nvwS1 ARG 1026 HB3 -0.06 -0.04 0.08 -0.04 1.80 1.74 1nvwS1 ARG 1026 HG2 -0.05 0.07 -0.03 -0.04 1.67 1.61 1nvwS1 ARG 1026 HG3 -0.09 0.01 -0.11 -0.04 1.67 1.44 1nvwS1 ARG 1026 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.09 1nvwS1 ARG 1026 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 1nvwS1 PHE 1027 H 0.14 0.17 0.19 -0.55 8.34 8.29 1nvwS1 PHE 1027 HA -0.04 0.19 0.79 -0.75 4.62 4.81 1nvwS1 PHE 1027 HB2 -0.05 -0.11 -0.33 -0.04 3.15 2.62 1nvwS1 PHE 1027 HB3 -0.05 0.06 -0.01 -0.04 3.06 3.02 1nvwS1 PHE 1027 HD2 -0.05 -0.08 -0.18 -0.04 7.28 6.93 1nvwS1 PHE 1027 HE2 -0.05 0.08 -0.11 -0.04 7.38 7.25 1nvwS1 PHE 1027 HZ -0.05 0.24 -0.14 -0.04 7.32 7.33 1nvwS1 PRO 1028 HA 0.01 -0.00 0.55 -0.51 4.44 4.49 1nvwS1 PRO 1028 HB2 -0.01 0.14 0.07 -0.04 2.28 2.44 1nvwS1 PRO 1028 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1nvwS1 PRO 1028 HG2 0.03 0.06 0.06 -0.04 2.03 2.15 1nvwS1 PRO 1028 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1nvwS1 PRO 1028 HD2 0.17 0.12 0.22 -0.04 3.68 4.15 1nvwS1 PRO 1028 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1nvwS1 LYS 1029 H -0.01 0.06 0.19 -0.55 8.42 8.11 1nvwS1 LYS 1029 HA -0.03 -0.00 0.50 -0.75 4.32 4.03 1nvwS1 LYS 1029 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1nvwS1 LYS 1029 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.85 1nvwS1 LYS 1029 HG2 0.01 -0.06 0.09 -0.04 1.46 1.45 1nvwS1 LYS 1029 HG3 0.00 0.00 0.12 -0.04 1.46 1.54 1nvwS1 LYS 1029 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1nvwS1 LYS 1029 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1nvwS1 LYS 1029 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1nvwS1 LYS 1029 HE3 0.00 0.09 0.05 -0.04 2.99 3.09 1nvwS1 LYS 1030 H -0.20 -0.06 0.24 -0.55 8.42 7.84 1nvwS1 LYS 1030 HA -0.16 0.25 0.90 -0.75 4.32 4.56 1nvwS1 LYS 1030 HB2 -0.29 0.01 0.11 -0.04 1.87 1.66 1nvwS1 LYS 1030 HB3 -0.22 0.09 -0.06 -0.04 1.79 1.56 1nvwS1 LYS 1030 HG2 -0.45 -0.03 0.05 -0.04 1.46 0.98 1nvwS1 LYS 1030 HG3 -1.28 -0.06 -0.06 -0.04 1.46 0.02 1nvwS1 LYS 1030 HD2 -1.03 -0.01 -0.05 -0.04 1.69 0.56 1nvwS1 LYS 1030 HD3 -0.56 -0.03 -0.07 -0.04 1.68 0.98 1nvwS1 LYS 1030 HE2 -0.18 -0.03 0.04 -0.04 2.99 2.78 1nvwS1 LYS 1030 HE3 -0.20 0.06 0.11 -0.04 2.99 2.92 1nvwS1 TYR 1031 H -0.18 -0.09 0.18 -0.55 8.29 7.65 1nvwS1 TYR 1031 HA -0.37 0.18 0.87 -0.75 4.56 4.48 1nvwS1 TYR 1031 HB2 -0.22 -0.01 0.14 -0.04 3.06 2.93 1nvwS1 TYR 1031 HB3 -0.79 0.02 0.04 -0.04 2.98 2.20 1nvwS1 TYR 1031 HD2 -0.14 -0.03 0.03 -0.04 7.15 6.98 1nvwS1 TYR 1031 HE2 0.05 0.03 -0.03 -0.04 6.85 6.86 1nvwS1 SER 1032 H -0.36 0.17 0.16 -0.55 8.46 7.88 1nvwS1 SER 1032 HA -0.07 0.17 0.68 -0.75 4.49 4.51 1nvwS1 SER 1032 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.00 1nvwS1 SER 1032 HB3 -0.05 0.04 0.02 -0.04 3.93 3.89 1nvwS1 TYR 1033 H -0.74 0.00 -0.14 -0.55 8.29 6.86 1nvwS1 TYR 1033 HA 0.01 0.24 0.90 -0.75 4.56 4.97 1nvwS1 TYR 1033 HB2 -0.02 0.13 0.03 -0.04 3.06 3.16 1nvwS1 TYR 1033 HB3 0.00 -0.00 -0.03 -0.04 2.98 2.91 1nvwS1 TYR 1033 HD2 0.01 0.13 -0.23 -0.04 7.15 7.02 1nvwS1 TYR 1033 HE2 -0.08 0.04 -0.06 -0.04 6.85 6.71 1nvwS1 PRO 1034 HA 0.07 -0.02 0.46 -0.51 4.44 4.44 1nvwS1 PRO 1034 HB2 0.06 0.03 0.03 -0.04 2.28 2.35 1nvwS1 PRO 1034 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 1nvwS1 PRO 1034 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1nvwS1 PRO 1034 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 1nvwS1 PRO 1034 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 1nvwS1 PRO 1034 HD3 0.07 0.14 0.17 -0.04 3.65 3.99 1nvwS1 LEU 1035 H 0.05 0.08 0.19 -0.55 8.37 8.14 1nvwS1 LEU 1035 HA 0.07 0.19 0.60 -0.75 4.35 4.45 1nvwS1 LEU 1035 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 1nvwS1 LEU 1035 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1nvwS1 LEU 1035 HG 0.04 0.05 0.05 -0.04 1.64 1.73 1nvwS1 LEU 1035 HD13 0.05 -0.02 0.03 -0.04 0.93 0.96 1nvwS1 LEU 1035 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1nvwS1 LYS 1036 H 0.04 -0.04 -0.17 -0.55 8.42 7.70 1nvwS1 LYS 1036 HA -0.00 -0.00 0.45 -0.75 4.32 4.01 1nvwS1 LYS 1036 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1nvwS1 LYS 1036 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1nvwS1 LYS 1036 HG2 -0.01 0.26 -0.11 -0.04 1.46 1.56 1nvwS1 LYS 1036 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1nvwS1 LYS 1036 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1nvwS1 LYS 1036 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1nvwS1 LYS 1036 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1nvwS1 LYS 1036 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.01 1nvwS1 SER 1037 H -0.04 0.04 0.23 -0.55 8.46 8.14 1nvwS1 SER 1037 HA -0.18 0.23 0.59 -0.75 4.49 4.37 1nvwS1 SER 1037 HB2 -0.11 0.10 0.15 -0.04 3.95 4.04 1nvwS1 SER 1037 HB3 -0.08 -0.04 0.17 -0.04 3.93 3.94 1nvwS1 PRO 1038 HA -0.09 0.11 0.55 -0.51 4.44 4.49 1nvwS1 PRO 1038 HB2 -0.21 0.04 0.11 -0.04 2.28 2.18 1nvwS1 PRO 1038 HB3 -0.24 0.03 0.10 -0.04 2.02 1.86 1nvwS1 PRO 1038 HG2 -0.87 0.10 0.04 -0.04 2.03 1.26 1nvwS1 PRO 1038 HG3 -1.29 -0.03 0.06 -0.04 2.03 0.74 1nvwS1 PRO 1038 HD2 -0.55 0.05 0.27 -0.04 3.68 3.41 1nvwS1 PRO 1038 HD3 -1.11 0.24 0.19 -0.04 3.65 2.93 1nvwS1 GLY 1039 H -0.17 -0.04 -0.37 -0.55 8.43 7.30 1nvwS1 GLY 1039 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 1nvwS1 GLY 1039 HA3 -0.03 0.16 0.53 -0.51 4.01 4.16 1nvwS1 VAL 1040 H -0.02 0.13 0.06 -0.55 8.24 7.86 1nvwS1 VAL 1040 HA 0.04 0.20 0.83 -0.75 4.13 4.44 1nvwS1 VAL 1040 HB -0.04 0.03 0.13 -0.04 2.12 2.19 1nvwS1 VAL 1040 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1nvwS1 VAL 1040 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1nvwS1 ARG 1041 H 0.01 0.16 -0.29 -0.55 8.46 7.79 1nvwS1 ARG 1041 HA -0.02 0.20 0.82 -0.75 4.34 4.59 1nvwS1 ARG 1041 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 1nvwS1 ARG 1041 HB3 -0.01 0.08 0.02 -0.04 1.80 1.86 1nvwS1 ARG 1041 HG2 -0.01 -0.17 -0.11 -0.04 1.67 1.33 1nvwS1 ARG 1041 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1nvwS1 ARG 1041 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1nvwS1 ARG 1041 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1nvwS1 PRO 1042 HA -0.08 0.03 0.52 -0.51 4.44 4.40 1nvwS1 PRO 1042 HB2 -0.06 0.12 -0.02 -0.04 2.28 2.28 1nvwS1 PRO 1042 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.95 1nvwS1 PRO 1042 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 1nvwS1 PRO 1042 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 1nvwS1 PRO 1042 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 1nvwS1 PRO 1042 HD3 -0.04 0.22 0.13 -0.04 3.65 3.92 1nvwS1 SER 1043 H -0.05 0.11 0.16 -0.55 8.46 8.13 1nvwS1 SER 1043 HA -0.00 0.12 0.78 -0.75 4.49 4.63 1nvwS1 SER 1043 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1nvwS1 SER 1043 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 1nvwS1 ASN 1044 H 0.00 0.05 0.15 -0.55 8.53 8.19 1nvwS1 ASN 1044 HA -0.01 0.16 0.62 -0.75 4.76 4.78 1nvwS1 ASN 1044 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.93 1nvwS1 ASN 1044 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 1nvwS1 ASN 1044 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.95 1nvwS1 ASN 1044 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 1nvwS1 PRO 1045 HA 0.01 0.00 0.34 -0.51 4.44 4.29 1nvwS1 PRO 1045 HB2 0.02 0.04 -0.03 -0.04 2.28 2.28 1nvwS1 PRO 1045 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1nvwS1 PRO 1045 HG2 0.02 0.08 -0.13 -0.04 2.03 1.96 1nvwS1 PRO 1045 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 1nvwS1 PRO 1045 HD2 0.01 -0.08 0.07 -0.04 3.68 3.64 1nvwS1 PRO 1045 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 1nvwS1 ARG 1046 H 0.02 0.24 0.07 -0.55 8.46 8.24 1nvwS1 ARG 1046 HA 0.03 0.10 0.22 -0.75 4.34 3.94 1nvwS1 ARG 1046 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 1nvwS1 ARG 1046 HB3 0.01 0.35 -0.09 -0.04 1.80 2.04 1nvwS1 ARG 1046 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1nvwS1 ARG 1046 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1nvwS1 ARG 1046 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 1nvwS1 ARG 1046 HD3 0.00 0.08 -0.03 -0.04 3.22 3.24