============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 11 0.900 29.329 5.952 37.027 -99.200 -91.000 PHE 30 1.000 8.232 7.588 39.660 -99.200 -91.000 HIS 31 0.900 11.396 7.607 35.278 -99.200 -91.000 TYR 34 0.840 4.750 4.038 40.369 -99.200 -91.000 PHE 61 1.000 21.179 17.668 25.019 -99.200 -91.000 PHE 62 1.000 12.964 20.280 25.558 -99.200 -91.000 HIS 65 0.900 15.333 17.199 16.267 -99.200 -91.000 HIS 85 0.900 16.521 20.502 12.982 -99.200 -91.000 PHE 108 1.000 11.356 10.050 30.159 -99.200 -91.000 HIS 109 0.900 9.042 18.414 29.251 -99.200 -91.000 TRP 111 1.040 6.457 16.223 19.232 -99.200 -91.000 TRP6 111 1.020 6.393 16.500 16.887 -99.200 -91.000 PHE 124 1.000 -7.476 23.324 23.480 -99.200 -91.000 TRP 136 1.040 -2.256 26.517 45.539 -99.200 -91.000 TRP6 136 1.020 -1.335 25.882 43.456 -99.200 -91.000 PHE 158 1.000 -10.236 14.432 30.202 -99.200 -91.000 HIS 168 0.900 1.459 21.702 32.638 -99.200 -91.000 HIS 177 0.900 -9.975 20.200 14.802 -99.200 -91.000 TRP 179 1.040 0.832 20.131 13.904 -99.200 -91.000 TRP6 179 1.020 1.190 19.782 16.216 -99.200 -91.000 PHE 185 1.000 -10.946 26.387 20.044 -99.200 -91.000 HIS 192 0.900 -13.896 34.982 25.763 -99.200 -91.000 PHE 201 1.000 -7.570 33.895 33.759 -99.200 -91.000 PHE 215 1.000 1.540 33.455 28.462 -99.200 -91.000 TYR 218 0.840 -0.918 31.858 22.690 -99.200 -91.000 TYR 231 0.840 -0.283 9.470 36.821 -99.200 -91.000 PHE 246 1.000 -11.183 12.058 40.233 -99.200 -91.000 TRP 259 1.040 0.107 13.985 45.490 -99.200 -91.000 TRP6 259 1.020 -1.697 15.181 44.537 -99.200 -91.000 TRP 277 1.040 -6.331 13.490 33.513 -99.200 -91.000 TRP6 277 1.020 -4.345 13.899 32.289 -99.200 -91.000 TYR 280 0.840 -6.728 12.541 27.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2faqA1 ARG 543 HA 0.00 0.01 0.08 -0.75 4.34 3.67 2faqA1 ARG 543 HB2 -0.00 0.02 -0.15 -0.04 1.90 1.72 2faqA1 ARG 543 HB3 0.00 0.01 -0.23 -0.04 1.80 1.54 2faqA1 ARG 543 HG2 0.01 0.04 -0.19 -0.04 1.67 1.48 2faqA1 ARG 543 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.53 2faqA1 ARG 543 HD2 0.00 0.03 -0.16 -0.04 3.22 3.05 2faqA1 ARG 543 HD3 0.01 0.03 -0.66 -0.04 3.22 2.55 2faqA1 ALA 544 H -0.01 0.29 0.08 -0.55 8.40 8.21 2faqA1 ALA 544 HA -0.01 0.07 0.40 -0.75 4.34 4.05 2faqA1 ALA 544 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2faqA1 ALA 545 H -0.01 0.09 -0.33 -0.55 8.40 7.61 2faqA1 ALA 545 HA -0.03 0.23 0.80 -0.75 4.34 4.59 2faqA1 ALA 545 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2faqA1 THR 546 H -0.00 0.32 -0.45 -0.55 8.28 7.60 2faqA1 THR 546 HA 0.01 0.25 0.80 -0.75 4.39 4.69 2faqA1 THR 546 HB 0.03 0.04 0.11 -0.04 4.32 4.46 2faqA1 THR 546 HG23 0.03 -0.03 -0.24 -0.04 1.22 0.94 2faqA1 ALA 547 H -0.02 0.20 -0.25 -0.55 8.40 7.79 2faqA1 ALA 547 HA -0.02 0.05 0.25 -0.75 4.34 3.87 2faqA1 ALA 547 HB3 -0.01 0.02 -0.14 -0.04 1.41 1.23 2faqA1 GLY 548 H -0.01 0.48 -0.27 -0.55 8.43 8.09 2faqA1 GLY 548 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.64 2faqA1 GLY 548 HA3 -0.00 0.03 0.39 -0.51 4.01 3.91 2faqA1 VAL 549 H 0.01 0.58 -0.40 -0.55 8.24 7.88 2faqA1 VAL 549 HA 0.01 0.09 0.73 -0.75 4.13 4.21 2faqA1 VAL 549 HB 0.02 0.06 -0.00 -0.04 2.12 2.15 2faqA1 VAL 549 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 2faqA1 VAL 549 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2faqA1 ARG 550 H 0.01 0.14 0.16 -0.55 8.46 8.23 2faqA1 ARG 550 HA 0.01 0.05 0.58 -0.75 4.34 4.24 2faqA1 ARG 550 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2faqA1 ARG 550 HB3 0.01 0.00 0.13 -0.04 1.80 1.91 2faqA1 ARG 550 HG2 0.02 -0.02 -0.40 -0.04 1.67 1.23 2faqA1 ARG 550 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 2faqA1 ARG 550 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2faqA1 ARG 550 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2faqA1 ILE 551 H 0.02 0.13 0.14 -0.55 8.25 8.00 2faqA1 ILE 551 HA 0.04 0.22 0.90 -0.75 4.18 4.59 2faqA1 ILE 551 HB 0.03 -0.10 0.13 -0.04 1.89 1.91 2faqA1 ILE 551 HG12 0.03 0.08 -0.06 -0.04 1.49 1.50 2faqA1 ILE 551 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.13 2faqA1 ILE 551 HG23 0.05 0.03 -0.23 -0.04 0.93 0.74 2faqA1 ILE 551 HD13 0.04 0.04 -0.24 -0.04 0.88 0.68 2faqA1 SER 552 H 0.06 0.24 0.12 -0.55 8.46 8.33 2faqA1 SER 552 HA 0.03 0.04 0.58 -0.75 4.49 4.38 2faqA1 SER 552 HB2 0.19 -0.05 0.08 -0.04 3.95 4.12 2faqA1 SER 552 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 2faqA1 HIS 553 H -0.14 0.09 0.16 -0.55 8.41 7.98 2faqA1 HIS 553 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 2faqA1 HIS 553 HB2 0.01 0.20 -0.09 -0.04 3.26 3.34 2faqA1 HIS 553 HB3 0.01 -0.09 0.21 -0.04 3.20 3.29 2faqA1 HIS 553 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 2faqA1 HIS 553 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2faqA1 PRO 554 HA 0.05 0.09 0.28 -0.51 4.44 4.35 2faqA1 PRO 554 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.23 2faqA1 PRO 554 HB3 0.03 0.13 0.05 -0.04 2.02 2.19 2faqA1 PRO 554 HG2 0.01 -0.05 0.05 -0.04 2.03 1.99 2faqA1 PRO 554 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 2faqA1 PRO 554 HD2 -0.04 -0.01 0.15 -0.04 3.68 3.74 2faqA1 PRO 554 HD3 0.00 0.36 0.00 -0.04 3.65 3.97 2faqA1 GLN 555 H 0.03 0.08 -0.30 -0.55 8.47 7.73 2faqA1 GLN 555 HA 0.03 0.10 0.65 -0.75 4.36 4.39 2faqA1 GLN 555 HB2 0.03 0.01 -0.00 -0.04 2.15 2.14 2faqA1 GLN 555 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 2faqA1 GLN 555 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2faqA1 GLN 555 HG3 0.01 0.04 -0.00 -0.04 2.39 2.39 2faqA1 GLN 555 HE21 0.02 0.02 -0.10 -0.04 6.97 6.87 2faqA1 GLN 555 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2faqA1 ARG 556 H 0.08 0.43 -0.21 -0.55 8.46 8.21 2faqA1 ARG 556 HA 0.05 0.02 0.44 -0.75 4.34 4.09 2faqA1 ARG 556 HB2 0.03 0.02 0.07 -0.04 1.90 1.99 2faqA1 ARG 556 HB3 0.09 -0.05 0.12 -0.04 1.80 1.92 2faqA1 ARG 556 HG2 0.07 0.23 0.11 -0.04 1.67 2.04 2faqA1 ARG 556 HG3 0.03 -0.06 -0.24 -0.04 1.67 1.37 2faqA1 ARG 556 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 2faqA1 ARG 556 HD3 -0.04 -0.08 0.04 -0.04 3.22 3.10 2faqA1 LEU 557 H 0.02 0.10 0.14 -0.55 8.37 8.09 2faqA1 LEU 557 HA 0.02 0.11 0.67 -0.75 4.35 4.40 2faqA1 LEU 557 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2faqA1 LEU 557 HB3 0.01 -0.11 -0.26 -0.04 1.64 1.24 2faqA1 LEU 557 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 2faqA1 LEU 557 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2faqA1 LEU 557 HD23 0.02 -0.01 -0.31 -0.04 0.89 0.54 2faqA1 ILE 558 H 0.02 0.60 0.32 -0.55 8.25 8.65 2faqA1 ILE 558 HA 0.02 0.11 0.61 -0.75 4.18 4.16 2faqA1 ILE 558 HB 0.02 0.01 -0.01 -0.04 1.89 1.87 2faqA1 ILE 558 HG12 0.03 -0.06 -0.38 -0.04 1.49 1.04 2faqA1 ILE 558 HG13 0.04 0.03 -0.14 -0.04 1.21 1.10 2faqA1 ILE 558 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 2faqA1 ILE 558 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 2faqA1 ASP 559 H 0.01 0.39 0.08 -0.55 8.40 8.34 2faqA1 ASP 559 HA 0.00 0.21 0.78 -0.75 4.63 4.87 2faqA1 ASP 559 HB2 -0.00 0.16 -0.09 -0.04 2.71 2.74 2faqA1 ASP 559 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.77 2faqA1 PRO 560 HA 0.01 0.08 0.52 -0.51 4.44 4.53 2faqA1 PRO 560 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 2faqA1 PRO 560 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 2faqA1 PRO 560 HG2 0.01 0.11 0.02 -0.04 2.03 2.13 2faqA1 PRO 560 HG3 0.01 0.05 -0.04 -0.04 2.03 2.00 2faqA1 PRO 560 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 2faqA1 PRO 560 HD3 0.01 0.25 -0.18 -0.04 3.65 3.68 2faqA1 SER 561 H -0.00 0.10 -0.20 -0.55 8.46 7.81 2faqA1 SER 561 HA -0.00 0.13 0.36 -0.75 4.49 4.22 2faqA1 SER 561 HB2 -0.01 0.08 0.08 -0.04 3.95 4.06 2faqA1 SER 561 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2faqA1 ILE 562 H -0.00 0.10 -0.36 -0.55 8.25 7.44 2faqA1 ILE 562 HA -0.00 0.28 0.91 -0.75 4.18 4.61 2faqA1 ILE 562 HB -0.00 0.04 0.11 -0.04 1.89 2.00 2faqA1 ILE 562 HG12 -0.01 -0.15 -0.02 -0.04 1.49 1.28 2faqA1 ILE 562 HG13 -0.00 -0.01 -0.25 -0.04 1.21 0.91 2faqA1 ILE 562 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 2faqA1 ILE 562 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 2faqA1 GLN 563 H 0.00 0.13 -0.23 -0.55 8.47 7.83 2faqA1 GLN 563 HA 0.01 -0.01 0.31 -0.75 4.36 3.91 2faqA1 GLN 563 HB2 0.01 0.17 -0.07 -0.04 2.15 2.22 2faqA1 GLN 563 HB3 0.01 -0.05 0.20 -0.04 2.02 2.14 2faqA1 GLN 563 HG2 0.01 0.06 -0.16 -0.04 2.40 2.26 2faqA1 GLN 563 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 2faqA1 GLN 563 HE21 0.01 -0.09 0.06 -0.04 6.97 6.91 2faqA1 GLN 563 HE22 0.00 0.45 0.15 -0.04 7.69 8.25 2faqA1 ALA 564 H 0.01 0.36 -0.01 -0.55 8.40 8.21 2faqA1 ALA 564 HA 0.02 0.15 0.72 -0.75 4.34 4.48 2faqA1 ALA 564 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 2faqA1 SER 565 H 0.03 0.15 0.18 -0.55 8.46 8.27 2faqA1 SER 565 HA 0.03 0.21 0.71 -0.75 4.49 4.69 2faqA1 SER 565 HB2 0.04 0.21 0.20 -0.04 3.95 4.36 2faqA1 SER 565 HB3 0.03 0.08 0.04 -0.04 3.93 4.04 2faqA1 LYS 566 H 0.04 0.64 0.22 -0.55 8.42 8.76 2faqA1 LYS 566 HA 0.05 0.05 0.42 -0.75 4.32 4.09 2faqA1 LYS 566 HB2 0.05 0.05 0.07 -0.04 1.87 2.00 2faqA1 LYS 566 HB3 0.06 0.08 0.14 -0.04 1.79 2.03 2faqA1 LYS 566 HG2 0.06 -0.12 -0.19 -0.04 1.46 1.18 2faqA1 LYS 566 HG3 0.05 0.03 -0.00 -0.04 1.46 1.49 2faqA1 LYS 566 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2faqA1 LYS 566 HD3 0.07 0.15 -0.13 -0.04 1.68 1.73 2faqA1 LYS 566 HE2 0.05 -0.16 -0.02 -0.04 2.99 2.82 2faqA1 LYS 566 HE3 0.04 0.07 0.02 -0.04 2.99 3.08 2faqA1 LEU 567 H 0.05 0.59 0.08 -0.55 8.37 8.55 2faqA1 LEU 567 HA 0.06 0.09 0.45 -0.75 4.35 4.20 2faqA1 LEU 567 HB2 0.04 -0.02 0.13 -0.04 1.64 1.74 2faqA1 LEU 567 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 2faqA1 LEU 567 HG 0.04 -0.01 -0.25 -0.04 1.64 1.39 2faqA1 LEU 567 HD13 0.04 -0.00 0.03 -0.04 0.93 0.95 2faqA1 LEU 567 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 2faqA1 GLU 568 H 0.06 0.08 -0.29 -0.55 8.60 7.91 2faqA1 GLU 568 HA 0.08 0.05 0.38 -0.75 4.29 4.05 2faqA1 GLU 568 HB2 0.05 -0.06 0.14 -0.04 2.09 2.18 2faqA1 GLU 568 HB3 0.05 0.10 0.09 -0.04 1.99 2.20 2faqA1 GLU 568 HG2 0.09 0.01 -0.08 -0.04 2.34 2.32 2faqA1 GLU 568 HG3 0.07 0.01 0.05 -0.04 2.34 2.42 2faqA1 LEU 569 H 0.09 0.44 -0.26 -0.55 8.37 8.10 2faqA1 LEU 569 HA 0.17 0.01 0.40 -0.75 4.35 4.18 2faqA1 LEU 569 HB2 0.09 -0.03 0.08 -0.04 1.64 1.73 2faqA1 LEU 569 HB3 0.12 0.17 0.14 -0.04 1.64 2.03 2faqA1 LEU 569 HG 0.29 0.00 -0.10 -0.04 1.64 1.78 2faqA1 LEU 569 HD13 0.16 -0.02 0.04 -0.04 0.93 1.08 2faqA1 LEU 569 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 2faqA1 ALA 570 H 0.13 0.55 -0.12 -0.55 8.40 8.42 2faqA1 ALA 570 HA 0.20 0.03 0.44 -0.75 4.34 4.26 2faqA1 ALA 570 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 2faqA1 GLU 571 H 0.12 0.62 -0.10 -0.55 8.60 8.68 2faqA1 GLU 571 HA 0.04 0.18 0.52 -0.75 4.29 4.28 2faqA1 GLU 571 HB2 0.08 0.07 0.14 -0.04 2.09 2.34 2faqA1 GLU 571 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 2faqA1 GLU 571 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 2faqA1 GLU 571 HG3 0.06 0.31 0.08 -0.04 2.34 2.74 2faqA1 PHE 572 H 0.27 0.46 -0.31 -0.55 8.34 8.20 2faqA1 PHE 572 HA 0.04 0.00 0.49 -0.75 4.62 4.39 2faqA1 PHE 572 HB2 0.06 0.00 0.12 -0.04 3.15 3.30 2faqA1 PHE 572 HB3 0.02 0.19 0.19 -0.04 3.06 3.43 2faqA1 PHE 572 HD2 -0.29 0.04 -0.06 -0.04 7.28 6.93 2faqA1 PHE 572 HE2 -0.17 0.05 0.04 -0.04 7.38 7.26 2faqA1 PHE 572 HZ -0.15 0.05 -0.04 -0.04 7.32 7.14 2faqA1 HIS 573 H 0.34 0.49 -0.13 -0.55 8.41 8.57 2faqA1 HIS 573 HA 0.02 0.04 0.35 -0.75 4.63 4.29 2faqA1 HIS 573 HB2 0.12 0.12 0.08 -0.04 3.26 3.55 2faqA1 HIS 573 HB3 0.05 -0.10 -0.10 -0.04 3.20 3.00 2faqA1 HIS 573 HD2 0.12 -0.06 -0.07 -0.04 6.97 6.92 2faqA1 HIS 573 HE1 0.23 -0.00 0.02 -0.04 7.75 7.95 2faqA1 ALA 574 H 0.06 0.46 -0.25 -0.55 8.40 8.12 2faqA1 ALA 574 HA -0.03 -0.03 0.44 -0.75 4.34 3.97 2faqA1 ALA 574 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2faqA1 ARG 575 H -0.18 0.65 -0.02 -0.55 8.46 8.35 2faqA1 ARG 575 HA -0.29 -0.01 0.41 -0.75 4.34 3.70 2faqA1 ARG 575 HB2 -0.30 0.06 0.19 -0.04 1.90 1.80 2faqA1 ARG 575 HB3 -0.71 0.09 0.19 -0.04 1.80 1.32 2faqA1 ARG 575 HG2 -1.19 -0.02 -0.13 -0.04 1.67 0.29 2faqA1 ARG 575 HG3 -0.42 -0.05 0.09 -0.04 1.67 1.25 2faqA1 ARG 575 HD2 -0.24 -0.00 0.03 -0.04 3.22 2.97 2faqA1 ARG 575 HD3 -0.55 0.02 0.01 -0.04 3.22 2.66 2faqA1 TYR 576 H -0.42 0.61 -0.21 -0.55 8.29 7.72 2faqA1 TYR 576 HA -0.27 0.13 0.91 -0.75 4.56 4.58 2faqA1 TYR 576 HB2 -0.77 0.16 0.09 -0.04 3.06 2.49 2faqA1 TYR 576 HB3 -0.43 -0.11 0.18 -0.04 2.98 2.58 2faqA1 TYR 576 HD2 -1.00 0.06 0.03 -0.04 7.15 6.20 2faqA1 TYR 576 HE2 -0.15 0.00 -0.01 -0.04 6.85 6.66 2faqA1 ALA 577 H -0.14 0.43 -0.49 -0.55 8.40 7.65 2faqA1 ALA 577 HA -0.06 0.06 0.40 -0.75 4.34 3.98 2faqA1 ALA 577 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 2faqA1 ASP 578 H -0.09 0.20 -0.19 -0.55 8.40 7.77 2faqA1 ASP 578 HA -0.06 0.04 0.31 -0.75 4.63 4.17 2faqA1 ASP 578 HB2 -0.08 0.03 0.03 -0.04 2.71 2.65 2faqA1 ASP 578 HB3 -0.06 0.03 -0.02 -0.04 2.70 2.61 2faqA1 LEU 579 H -0.10 0.16 -0.33 -0.55 8.37 7.55 2faqA1 LEU 579 HA -0.14 0.04 0.44 -0.75 4.35 3.93 2faqA1 LEU 579 HB2 -0.22 0.15 0.16 -0.04 1.64 1.68 2faqA1 LEU 579 HB3 -0.47 0.04 -0.06 -0.04 1.64 1.11 2faqA1 LEU 579 HG -0.23 -0.04 0.02 -0.04 1.64 1.35 2faqA1 LEU 579 HD13 -0.95 0.00 -0.01 -0.04 0.93 -0.06 2faqA1 LEU 579 HD23 -0.41 -0.00 -0.02 -0.04 0.89 0.42 2faqA1 LEU 580 H -0.06 0.50 -0.04 -0.55 8.37 8.22 2faqA1 LEU 580 HA 0.05 0.20 0.42 -0.75 4.35 4.26 2faqA1 LEU 580 HB2 -0.03 0.09 0.11 -0.04 1.64 1.76 2faqA1 LEU 580 HB3 -0.05 -0.09 -0.07 -0.04 1.64 1.39 2faqA1 LEU 580 HG 0.11 0.05 -0.15 -0.04 1.64 1.61 2faqA1 LEU 580 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 2faqA1 LEU 580 HD23 0.18 -0.03 -0.06 -0.04 0.89 0.93 2faqA1 LEU 581 H -0.05 0.65 -0.21 -0.55 8.37 8.22 2faqA1 LEU 581 HA -0.04 -0.08 0.40 -0.75 4.35 3.88 2faqA1 LEU 581 HB2 -0.04 0.11 0.04 -0.04 1.64 1.70 2faqA1 LEU 581 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 2faqA1 LEU 581 HG -0.07 0.11 -0.13 -0.04 1.64 1.51 2faqA1 LEU 581 HD13 -0.05 -0.06 -0.29 -0.04 0.93 0.50 2faqA1 LEU 581 HD23 -0.06 -0.03 -0.28 -0.04 0.89 0.48 2faqA1 ARG 582 H -0.02 0.43 -0.52 -0.55 8.46 7.79 2faqA1 ARG 582 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 2faqA1 ARG 582 HB2 0.02 0.20 0.10 -0.04 1.90 2.18 2faqA1 ARG 582 HB3 0.01 -0.08 0.05 -0.04 1.80 1.73 2faqA1 ARG 582 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 2faqA1 ARG 582 HG3 -0.04 0.26 0.19 -0.04 1.67 2.04 2faqA1 ARG 582 HD2 -0.01 0.04 0.05 -0.04 3.22 3.26 2faqA1 ARG 582 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 2faqA1 ASP 583 H 0.01 0.37 -0.41 -0.55 8.40 7.83 2faqA1 ASP 583 HA 0.01 0.19 0.91 -0.75 4.63 4.99 2faqA1 ASP 583 HB2 0.05 -0.06 0.00 -0.04 2.71 2.67 2faqA1 ASP 583 HB3 0.05 0.11 0.13 -0.04 2.70 2.95 2faqA1 LEU 584 H 0.00 0.41 0.18 -0.55 8.37 8.41 2faqA1 LEU 584 HA 0.03 0.14 0.56 -0.75 4.35 4.33 2faqA1 LEU 584 HB2 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2faqA1 LEU 584 HB3 -0.04 0.10 -0.02 -0.04 1.64 1.63 2faqA1 LEU 584 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 2faqA1 LEU 584 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 2faqA1 LEU 584 HD23 -0.23 -0.03 -0.12 -0.04 0.89 0.47 2faqA1 ARG 585 H -0.01 0.45 -0.00 -0.55 8.46 8.34 2faqA1 ARG 585 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2faqA1 ARG 585 HB2 -0.02 0.11 0.15 -0.04 1.90 2.10 2faqA1 ARG 585 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.78 2faqA1 ARG 585 HG2 -0.01 -0.03 -0.12 -0.04 1.67 1.46 2faqA1 ARG 585 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 2faqA1 ARG 585 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2faqA1 ARG 585 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2faqA1 GLU 586 H 0.00 0.18 -0.30 -0.55 8.60 7.94 2faqA1 GLU 586 HA -0.02 0.20 0.96 -0.75 4.29 4.68 2faqA1 GLU 586 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 2faqA1 GLU 586 HB3 0.01 -0.19 0.20 -0.04 1.99 1.97 2faqA1 GLU 586 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 2faqA1 GLU 586 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 2faqA1 ARG 587 H -0.01 0.53 -0.09 -0.55 8.46 8.34 2faqA1 ARG 587 HA -0.01 0.12 1.16 -0.75 4.34 4.86 2faqA1 ARG 587 HB2 0.06 -0.00 0.12 -0.04 1.90 2.04 2faqA1 ARG 587 HB3 0.12 0.05 0.21 -0.04 1.80 2.14 2faqA1 ARG 587 HG2 0.10 0.05 -0.16 -0.04 1.67 1.62 2faqA1 ARG 587 HG3 0.05 -0.22 -0.24 -0.04 1.67 1.22 2faqA1 ARG 587 HD2 0.08 0.22 0.05 -0.04 3.22 3.54 2faqA1 ARG 587 HD3 0.15 0.19 -0.01 -0.04 3.22 3.50 2faqA1 PRO 588 HA -0.28 0.21 0.65 -0.51 4.44 4.50 2faqA1 PRO 588 HB2 -1.99 -0.03 0.06 -0.04 2.28 0.28 2faqA1 PRO 588 HB3 -0.92 0.02 0.13 -0.04 2.02 1.20 2faqA1 PRO 588 HG2 -1.36 -0.00 0.04 -0.04 2.03 0.67 2faqA1 PRO 588 HG3 -0.55 -0.00 0.00 -0.04 2.03 1.43 2faqA1 PRO 588 HD2 -0.14 0.11 0.28 -0.04 3.68 3.90 2faqA1 PRO 588 HD3 -0.16 0.10 0.20 -0.04 3.65 3.75 2faqA1 VAL 589 H -0.11 0.62 0.38 -0.55 8.24 8.57 2faqA1 VAL 589 HA 0.14 0.27 1.08 -0.75 4.13 4.87 2faqA1 VAL 589 HB 0.06 0.07 -0.17 -0.04 2.12 2.04 2faqA1 VAL 589 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 2faqA1 VAL 589 HG23 0.24 0.01 -0.17 -0.04 0.95 0.99 2faqA1 SER 590 H 0.13 0.78 0.37 -0.55 8.46 9.19 2faqA1 SER 590 HA -0.22 0.26 0.95 -0.75 4.49 4.73 2faqA1 SER 590 HB2 -0.05 -0.08 -0.01 -0.04 3.95 3.77 2faqA1 SER 590 HB3 -0.97 -0.01 -0.10 -0.04 3.93 2.81 2faqA1 LEU 591 H -0.45 0.65 0.31 -0.55 8.37 8.33 2faqA1 LEU 591 HA -0.28 0.28 1.04 -0.75 4.35 4.63 2faqA1 LEU 591 HB2 -0.29 -0.06 0.01 -0.04 1.64 1.26 2faqA1 LEU 591 HB3 -0.28 -0.01 -0.05 -0.04 1.64 1.27 2faqA1 LEU 591 HG -0.13 0.08 -0.17 -0.04 1.64 1.37 2faqA1 LEU 591 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2faqA1 LEU 591 HD23 0.10 0.01 -0.24 -0.04 0.89 0.72 2faqA1 VAL 592 H -0.29 0.58 0.26 -0.55 8.24 8.24 2faqA1 VAL 592 HA -0.12 0.25 0.90 -0.75 4.13 4.40 2faqA1 VAL 592 HB -0.02 -0.16 0.23 -0.04 2.12 2.13 2faqA1 VAL 592 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 2faqA1 VAL 592 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 2faqA1 ARG 593 H -0.07 0.77 0.27 -0.55 8.46 8.88 2faqA1 ARG 593 HA -0.06 0.22 0.88 -0.75 4.34 4.63 2faqA1 ARG 593 HB2 0.14 -0.05 0.10 -0.04 1.90 2.06 2faqA1 ARG 593 HB3 0.06 0.08 -0.13 -0.04 1.80 1.77 2faqA1 ARG 593 HG2 -0.06 0.01 -0.36 -0.04 1.67 1.22 2faqA1 ARG 593 HG3 -0.15 -0.11 -0.32 -0.04 1.67 1.05 2faqA1 ARG 593 HD2 -0.04 -0.04 -0.12 -0.04 3.22 2.98 2faqA1 ARG 593 HD3 0.08 -0.04 -0.08 -0.04 3.22 3.14 2faqA1 GLY 594 H -0.00 0.75 0.17 -0.55 8.43 8.79 2faqA1 GLY 594 HA2 0.04 0.32 0.94 -0.51 4.01 4.80 2faqA1 GLY 594 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 2faqA1 PRO 595 HA -0.00 0.11 0.41 -0.51 4.44 4.45 2faqA1 PRO 595 HB2 -0.02 0.01 0.01 -0.04 2.28 2.23 2faqA1 PRO 595 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2faqA1 PRO 595 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.00 2faqA1 PRO 595 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 2faqA1 PRO 595 HD2 0.03 0.34 0.20 -0.04 3.68 4.21 2faqA1 PRO 595 HD3 0.05 0.11 -0.08 -0.04 3.65 3.69 2faqA1 ASP 596 H 0.00 0.15 -0.36 -0.55 8.40 7.64 2faqA1 ASP 596 HA -0.01 0.20 0.88 -0.75 4.63 4.94 2faqA1 ASP 596 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.70 2faqA1 ASP 596 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.80 2faqA1 GLY 597 H 0.01 0.46 -0.19 -0.55 8.43 8.16 2faqA1 GLY 597 HA2 0.01 0.05 0.43 -0.51 4.01 3.99 2faqA1 GLY 597 HA3 0.01 0.19 0.65 -0.51 4.01 4.34 2faqA1 ILE 598 H 0.01 0.64 0.30 -0.55 8.25 8.66 2faqA1 ILE 598 HA 0.01 0.12 0.33 -0.75 4.18 3.89 2faqA1 ILE 598 HB 0.01 0.05 -0.07 -0.04 1.89 1.84 2faqA1 ILE 598 HG12 0.01 0.18 0.23 -0.04 1.49 1.86 2faqA1 ILE 598 HG13 0.01 0.05 -0.27 -0.04 1.21 0.96 2faqA1 ILE 598 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 2faqA1 ILE 598 HD13 0.00 -0.04 -0.17 -0.04 0.88 0.63 2faqA1 GLY 599 H 0.01 0.09 -0.37 -0.55 8.43 7.62 2faqA1 GLY 599 HA2 0.01 0.06 0.54 -0.51 4.01 4.10 2faqA1 GLY 599 HA3 0.00 -0.06 0.27 -0.51 4.01 3.72 2faqA1 GLY 600 H 0.01 0.38 -0.54 -0.55 8.43 7.73 2faqA1 GLY 600 HA2 0.00 0.10 0.71 -0.51 4.01 4.32 2faqA1 GLY 600 HA3 0.01 -0.07 0.25 -0.51 4.01 3.68 2faqA1 GLU 601 H 0.01 0.03 0.11 -0.55 8.60 8.21 2faqA1 GLU 601 HA 0.02 0.21 0.80 -0.75 4.29 4.57 2faqA1 GLU 601 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 2faqA1 GLU 601 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 2faqA1 GLU 601 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2faqA1 GLU 601 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 2faqA1 LEU 602 H 0.05 0.14 0.18 -0.55 8.37 8.19 2faqA1 LEU 602 HA 0.08 0.39 1.05 -0.75 4.35 5.10 2faqA1 LEU 602 HB2 0.07 -0.05 0.02 -0.04 1.64 1.63 2faqA1 LEU 602 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.55 2faqA1 LEU 602 HG 0.04 0.01 -0.18 -0.04 1.64 1.47 2faqA1 LEU 602 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2faqA1 LEU 602 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 2faqA1 PHE 603 H 0.17 0.76 0.34 -0.55 8.34 9.06 2faqA1 PHE 603 HA 0.04 0.11 0.84 -0.75 4.62 4.86 2faqA1 PHE 603 HB2 0.00 0.01 -0.01 -0.04 3.15 3.11 2faqA1 PHE 603 HB3 -0.01 -0.00 0.19 -0.04 3.06 3.19 2faqA1 PHE 603 HD2 0.01 -0.00 -0.00 -0.04 7.28 7.24 2faqA1 PHE 603 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2faqA1 PHE 603 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2faqA1 PHE 604 H 0.20 0.20 0.11 -0.55 8.34 8.30 2faqA1 PHE 604 HA -0.25 0.27 0.91 -0.75 4.62 4.80 2faqA1 PHE 604 HB2 -0.10 -0.03 0.03 -0.04 3.15 3.01 2faqA1 PHE 604 HB3 -0.09 -0.02 0.18 -0.04 3.06 3.08 2faqA1 PHE 604 HD2 -0.19 -0.05 -0.15 -0.04 7.28 6.86 2faqA1 PHE 604 HE2 -0.41 -0.00 -0.20 -0.04 7.38 6.73 2faqA1 PHE 604 HZ -0.12 0.01 -0.18 -0.04 7.32 6.98 2faqA1 GLN 605 H -0.74 0.69 0.29 -0.55 8.47 8.17 2faqA1 GLN 605 HA -0.52 0.12 0.99 -0.75 4.36 4.19 2faqA1 GLN 605 HB2 -1.44 -0.02 -0.10 -0.04 2.15 0.55 2faqA1 GLN 605 HB3 -0.55 -0.01 0.07 -0.04 2.02 1.49 2faqA1 GLN 605 HG2 -0.21 -0.01 -0.41 -0.04 2.40 1.73 2faqA1 GLN 605 HG3 -0.17 0.04 0.03 -0.04 2.39 2.26 2faqA1 GLN 605 HE21 0.12 -0.11 -0.02 -0.04 6.97 6.92 2faqA1 GLN 605 HE22 0.09 0.41 0.15 -0.04 7.69 8.30 2faqA1 LYS 606 H -0.20 0.07 0.22 -0.55 8.42 7.97 2faqA1 LYS 606 HA -0.28 0.18 0.94 -0.75 4.32 4.41 2faqA1 LYS 606 HB2 -0.32 -0.03 0.09 -0.04 1.87 1.57 2faqA1 LYS 606 HB3 -0.49 0.04 -0.00 -0.04 1.79 1.29 2faqA1 LYS 606 HG2 -0.05 0.05 -0.09 -0.04 1.46 1.34 2faqA1 LYS 606 HG3 -0.08 -0.05 -0.20 -0.04 1.46 1.09 2faqA1 LYS 606 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.64 2faqA1 LYS 606 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.62 2faqA1 LYS 606 HE2 0.18 0.11 -0.07 -0.04 2.99 3.17 2faqA1 LYS 606 HE3 0.33 -0.05 -0.09 -0.04 2.99 3.15 2faqA1 HIS 607 H -0.01 -0.02 0.17 -0.55 8.41 8.01 2faqA1 HIS 607 HA -0.00 0.39 0.91 -0.75 4.63 5.18 2faqA1 HIS 607 HB2 0.05 -0.12 -0.07 -0.04 3.26 3.08 2faqA1 HIS 607 HB3 0.05 0.12 -0.34 -0.04 3.20 2.99 2faqA1 HIS 607 HD2 0.06 0.10 -0.27 -0.04 6.97 6.82 2faqA1 HIS 607 HE1 -0.29 -0.01 -0.06 -0.04 7.75 7.35 2faqA1 ALA 608 H 0.10 0.71 0.07 -0.55 8.40 8.74 2faqA1 ALA 608 HA 0.09 0.04 0.64 -0.75 4.34 4.35 2faqA1 ALA 608 HB3 0.04 0.01 -0.18 -0.04 1.41 1.23 2faqA1 ALA 609 H 0.06 0.11 0.09 -0.55 8.40 8.11 2faqA1 ALA 609 HA 0.04 0.16 0.68 -0.75 4.34 4.47 2faqA1 ALA 609 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 2faqA1 ARG 610 H 0.04 0.06 -0.04 -0.55 8.46 7.96 2faqA1 ARG 610 HA 0.02 0.24 0.92 -0.75 4.34 4.76 2faqA1 ARG 610 HB2 0.02 -0.05 0.15 -0.04 1.90 1.98 2faqA1 ARG 610 HB3 0.02 0.07 0.07 -0.04 1.80 1.92 2faqA1 ARG 610 HG2 0.02 0.12 -0.10 -0.04 1.67 1.67 2faqA1 ARG 610 HG3 0.02 -0.09 -0.19 -0.04 1.67 1.37 2faqA1 ARG 610 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 2faqA1 ARG 610 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2faqA1 LEU 611 H 0.02 0.20 -0.15 -0.55 8.37 7.89 2faqA1 LEU 611 HA 0.03 0.06 0.37 -0.75 4.35 4.05 2faqA1 LEU 611 HB2 0.01 0.06 -0.03 -0.04 1.64 1.65 2faqA1 LEU 611 HB3 0.02 -0.14 0.01 -0.04 1.64 1.49 2faqA1 LEU 611 HG 0.02 -0.06 -0.17 -0.04 1.64 1.39 2faqA1 LEU 611 HD13 0.01 0.03 -0.17 -0.04 0.93 0.76 2faqA1 LEU 611 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2faqA1 LYS 612 H 0.02 0.15 0.06 -0.55 8.42 8.10 2faqA1 LYS 612 HA 0.02 0.19 0.70 -0.75 4.32 4.47 2faqA1 LYS 612 HB2 0.02 0.06 -0.11 -0.04 1.87 1.80 2faqA1 LYS 612 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 2faqA1 LYS 612 HG2 0.02 -0.02 0.13 -0.04 1.46 1.55 2faqA1 LYS 612 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 2faqA1 LYS 612 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2faqA1 LYS 612 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2faqA1 LYS 612 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2faqA1 LYS 612 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2faqA1 ILE 613 H 0.02 0.09 -0.17 -0.55 8.25 7.63 2faqA1 ILE 613 HA 0.02 0.28 0.77 -0.75 4.18 4.49 2faqA1 ILE 613 HB 0.02 -0.07 0.08 -0.04 1.89 1.87 2faqA1 ILE 613 HG12 0.03 0.24 -0.49 -0.04 1.49 1.23 2faqA1 ILE 613 HG13 0.03 -0.18 -0.26 -0.04 1.21 0.75 2faqA1 ILE 613 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.70 2faqA1 ILE 613 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 2faqA1 PRO 614 HA 0.00 0.01 0.37 -0.51 4.44 4.31 2faqA1 PRO 614 HB2 0.00 0.02 0.11 -0.04 2.28 2.37 2faqA1 PRO 614 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2faqA1 PRO 614 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2faqA1 PRO 614 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 2faqA1 PRO 614 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2faqA1 PRO 614 HD3 0.01 0.49 0.08 -0.04 3.65 4.19 2faqA1 GLY 615 H -0.00 0.21 0.19 -0.55 8.43 8.28 2faqA1 GLY 615 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 2faqA1 GLY 615 HA3 -0.01 0.09 0.80 -0.51 4.01 4.38 2faqA1 ILE 616 H 0.00 0.56 -0.08 -0.55 8.25 8.18 2faqA1 ILE 616 HA -0.01 0.01 0.46 -0.75 4.18 3.89 2faqA1 ILE 616 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2faqA1 ILE 616 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.39 2faqA1 ILE 616 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 2faqA1 ILE 616 HG23 0.01 0.01 -0.07 -0.04 0.93 0.83 2faqA1 ILE 616 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 2faqA1 VAL 617 H -0.02 0.65 0.39 -0.55 8.24 8.71 2faqA1 VAL 617 HA -0.01 0.12 0.86 -0.75 4.13 4.35 2faqA1 VAL 617 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 2faqA1 VAL 617 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 2faqA1 VAL 617 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2faqA1 GLN 618 H -0.01 0.15 0.15 -0.55 8.47 8.22 2faqA1 GLN 618 HA -0.01 0.29 0.88 -0.75 4.36 4.76 2faqA1 GLN 618 HB2 0.00 -0.08 0.18 -0.04 2.15 2.21 2faqA1 GLN 618 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 2faqA1 GLN 618 HG2 0.01 0.09 -0.04 -0.04 2.40 2.42 2faqA1 GLN 618 HG3 0.00 -0.06 -0.10 -0.04 2.39 2.19 2faqA1 GLN 618 HE21 0.02 0.31 0.02 -0.04 6.97 7.28 2faqA1 GLN 618 HE22 0.03 0.23 -0.02 -0.04 7.69 7.88 2faqA1 LEU 619 H -0.03 0.55 0.05 -0.55 8.37 8.38 2faqA1 LEU 619 HA -0.03 0.09 0.52 -0.75 4.35 4.18 2faqA1 LEU 619 HB2 -0.06 -0.07 -0.07 -0.04 1.64 1.40 2faqA1 LEU 619 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 2faqA1 LEU 619 HG -0.10 0.08 -0.38 -0.04 1.64 1.20 2faqA1 LEU 619 HD13 -0.26 0.00 -0.14 -0.04 0.93 0.49 2faqA1 LEU 619 HD23 -0.08 0.00 -0.25 -0.04 0.89 0.53 2faqA1 ASP 620 H -0.01 0.10 0.12 -0.55 8.40 8.06 2faqA1 ASP 620 HA 0.01 0.18 0.51 -0.75 4.63 4.58 2faqA1 ASP 620 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 2faqA1 ASP 620 HB3 0.01 0.01 0.17 -0.04 2.70 2.84 2faqA1 PRO 621 HA 0.07 0.18 0.29 -0.51 4.44 4.47 2faqA1 PRO 621 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 2faqA1 PRO 621 HB3 0.03 0.16 0.05 -0.04 2.02 2.22 2faqA1 PRO 621 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 2faqA1 PRO 621 HG3 0.03 0.11 0.09 -0.04 2.03 2.23 2faqA1 PRO 621 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 2faqA1 PRO 621 HD3 0.02 0.28 0.30 -0.04 3.65 4.21 2faqA1 ALA 622 H 0.03 0.08 -0.34 -0.55 8.40 7.63 2faqA1 ALA 622 HA 0.04 0.05 0.31 -0.75 4.34 3.99 2faqA1 ALA 622 HB3 0.03 0.00 0.02 -0.04 1.41 1.43 2faqA1 LEU 623 H 0.06 0.46 -0.58 -0.55 8.37 7.77 2faqA1 LEU 623 HA 0.10 0.02 0.43 -0.75 4.35 4.14 2faqA1 LEU 623 HB2 0.06 0.12 0.01 -0.04 1.64 1.80 2faqA1 LEU 623 HB3 0.10 -0.03 0.03 -0.04 1.64 1.69 2faqA1 LEU 623 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 2faqA1 LEU 623 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.82 2faqA1 LEU 623 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 2faqA1 ASP 624 H 0.11 0.54 -0.39 -0.55 8.40 8.11 2faqA1 ASP 624 HA 0.14 0.08 0.54 -0.75 4.63 4.64 2faqA1 ASP 624 HB2 0.26 -0.04 -0.36 -0.04 2.71 2.53 2faqA1 ASP 624 HB3 0.26 0.00 0.06 -0.04 2.70 2.98 2faqA1 PRO 625 HA 0.02 -0.03 0.42 -0.51 4.44 4.34 2faqA1 PRO 625 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 2faqA1 PRO 625 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2faqA1 PRO 625 HG2 0.04 -0.00 0.05 -0.04 2.03 2.07 2faqA1 PRO 625 HG3 0.04 -0.01 0.06 -0.04 2.03 2.08 2faqA1 PRO 625 HD2 0.07 0.06 0.05 -0.04 3.68 3.83 2faqA1 PRO 625 HD3 0.08 0.27 -0.29 -0.04 3.65 3.67 2faqA1 GLY 626 H -0.06 0.09 0.17 -0.55 8.43 8.09 2faqA1 GLY 626 HA2 -0.16 -0.06 0.33 -0.51 4.01 3.61 2faqA1 GLY 626 HA3 -0.30 0.12 0.63 -0.51 4.01 3.95 2faqA1 HIS 627 H -0.07 0.28 0.01 -0.55 8.41 8.08 2faqA1 HIS 627 HA -0.16 0.10 0.82 -0.75 4.63 4.64 2faqA1 HIS 627 HB2 -0.43 0.18 -0.03 -0.04 3.26 2.95 2faqA1 HIS 627 HB3 -1.03 -0.05 0.05 -0.04 3.20 2.12 2faqA1 HIS 627 HD2 -0.04 0.12 -0.32 -0.04 6.97 6.69 2faqA1 HIS 627 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 2faqA1 PRO 628 HA 0.03 0.06 0.43 -0.51 4.44 4.45 2faqA1 PRO 628 HB2 0.12 -0.03 -0.29 -0.04 2.28 2.04 2faqA1 PRO 628 HB3 0.06 0.00 -0.14 -0.04 2.02 1.90 2faqA1 PRO 628 HG2 0.07 -0.01 -0.07 -0.04 2.03 1.99 2faqA1 PRO 628 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 2faqA1 PRO 628 HD2 -0.05 0.08 0.09 -0.04 3.68 3.76 2faqA1 PRO 628 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2faqA1 PRO 629 HA 0.09 -0.01 0.35 -0.51 4.44 4.36 2faqA1 PRO 629 HB2 0.04 0.03 0.15 -0.04 2.28 2.46 2faqA1 PRO 629 HB3 0.03 0.31 0.12 -0.04 2.02 2.44 2faqA1 PRO 629 HG2 0.03 0.02 0.15 -0.04 2.03 2.19 2faqA1 PRO 629 HG3 0.03 -0.01 0.13 -0.04 2.03 2.14 2faqA1 PRO 629 HD2 0.05 0.29 0.20 -0.04 3.68 4.18 2faqA1 PRO 629 HD3 0.04 0.02 0.24 -0.04 3.65 3.91 2faqA1 LEU 630 H 0.07 0.04 0.04 -0.55 8.37 7.97 2faqA1 LEU 630 HA -0.05 0.28 0.59 -0.75 4.35 4.42 2faqA1 LEU 630 HB2 -0.10 -0.13 0.02 -0.04 1.64 1.38 2faqA1 LEU 630 HB3 -0.19 0.01 0.16 -0.04 1.64 1.58 2faqA1 LEU 630 HG 0.17 0.01 -0.04 -0.04 1.64 1.74 2faqA1 LEU 630 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2faqA1 LEU 630 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 2faqA1 LEU 631 H -0.12 0.27 0.30 -0.55 8.37 8.26 2faqA1 LEU 631 HA -0.05 0.30 1.09 -0.75 4.35 4.93 2faqA1 LEU 631 HB2 -0.06 0.19 0.08 -0.04 1.64 1.81 2faqA1 LEU 631 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 2faqA1 LEU 631 HG -0.06 0.11 -0.21 -0.04 1.64 1.44 2faqA1 LEU 631 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.55 2faqA1 LEU 631 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 2faqA1 GLN 632 H -0.05 0.47 0.29 -0.55 8.47 8.64 2faqA1 GLN 632 HA -0.07 0.18 0.80 -0.75 4.36 4.51 2faqA1 GLN 632 HB2 -0.11 0.00 -0.23 -0.04 2.15 1.77 2faqA1 GLN 632 HB3 -0.06 -0.07 -0.03 -0.04 2.02 1.82 2faqA1 GLN 632 HG2 -0.05 -0.08 -0.41 -0.04 2.40 1.83 2faqA1 GLN 632 HG3 -0.06 0.29 -0.14 -0.04 2.39 2.43 2faqA1 GLN 632 HE21 -0.04 -0.11 -0.06 -0.04 6.97 6.73 2faqA1 GLN 632 HE22 -0.04 0.14 -0.18 -0.04 7.69 7.57 2faqA1 ILE 633 H -0.04 0.39 0.08 -0.55 8.25 8.14 2faqA1 ILE 633 HA -0.03 0.04 0.85 -0.75 4.18 4.28 2faqA1 ILE 633 HB -0.08 0.07 0.03 -0.04 1.89 1.88 2faqA1 ILE 633 HG12 -0.00 -0.01 -0.22 -0.04 1.49 1.21 2faqA1 ILE 633 HG13 0.01 -0.03 -0.34 -0.04 1.21 0.82 2faqA1 ILE 633 HG23 -0.12 -0.04 -0.24 -0.04 0.93 0.48 2faqA1 ILE 633 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 2faqA1 ARG 634 H -0.03 0.13 0.08 -0.55 8.46 8.08 2faqA1 ARG 634 HA -0.04 0.29 0.94 -0.75 4.34 4.78 2faqA1 ARG 634 HB2 -0.03 -0.05 0.01 -0.04 1.90 1.80 2faqA1 ARG 634 HB3 -0.03 0.02 0.17 -0.04 1.80 1.93 2faqA1 ARG 634 HG2 -0.03 0.35 -0.11 -0.04 1.67 1.84 2faqA1 ARG 634 HG3 -0.03 -0.11 -0.27 -0.04 1.67 1.21 2faqA1 ARG 634 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 2faqA1 ARG 634 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2faqA1 SER 635 H -0.04 0.11 0.01 -0.55 8.46 7.99 2faqA1 SER 635 HA -0.04 0.25 0.71 -0.75 4.49 4.66 2faqA1 SER 635 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 2faqA1 SER 635 HB3 -0.03 0.19 -0.18 -0.04 3.93 3.88 2faqA1 ALA 636 H -0.04 0.23 0.14 -0.55 8.40 8.19 2faqA1 ALA 636 HA -0.04 0.13 0.41 -0.75 4.34 4.09 2faqA1 ALA 636 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2faqA1 GLU 637 H -0.02 0.07 -0.11 -0.55 8.60 7.99 2faqA1 GLU 637 HA -0.01 0.18 0.39 -0.75 4.29 4.10 2faqA1 GLU 637 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2faqA1 GLU 637 HB3 -0.01 0.13 0.02 -0.04 1.99 2.09 2faqA1 GLU 637 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2faqA1 GLU 637 HG3 -0.01 0.11 0.09 -0.04 2.34 2.49 2faqA1 ALA 638 H -0.02 -0.00 -0.32 -0.55 8.40 7.51 2faqA1 ALA 638 HA -0.00 0.15 0.23 -0.75 4.34 3.96 2faqA1 ALA 638 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.23 2faqA1 LEU 639 H -0.05 0.49 -0.20 -0.55 8.37 8.06 2faqA1 LEU 639 HA -0.15 0.02 0.29 -0.75 4.35 3.76 2faqA1 LEU 639 HB2 -0.14 0.02 0.01 -0.04 1.64 1.49 2faqA1 LEU 639 HB3 -0.06 0.09 0.10 -0.04 1.64 1.73 2faqA1 LEU 639 HG -0.08 -0.01 -0.23 -0.04 1.64 1.28 2faqA1 LEU 639 HD13 -0.82 -0.01 -0.09 -0.04 0.93 -0.02 2faqA1 LEU 639 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 2faqA1 VAL 640 H -0.00 0.70 -0.11 -0.55 8.24 8.28 2faqA1 VAL 640 HA 0.05 0.02 0.39 -0.75 4.13 3.85 2faqA1 VAL 640 HB 0.02 0.10 0.01 -0.04 2.12 2.21 2faqA1 VAL 640 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 2faqA1 VAL 640 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 2faqA1 GLY 641 H 0.02 0.53 -0.34 -0.55 8.43 8.10 2faqA1 GLY 641 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 2faqA1 GLY 641 HA3 0.02 0.05 0.28 -0.51 4.01 3.86 2faqA1 ALA 642 H 0.06 0.49 -0.36 -0.55 8.40 8.04 2faqA1 ALA 642 HA 0.06 -0.02 0.34 -0.75 4.34 3.97 2faqA1 ALA 642 HB3 0.23 0.04 0.00 -0.04 1.41 1.64 2faqA1 VAL 643 H 0.08 0.40 -0.20 -0.55 8.24 7.97 2faqA1 VAL 643 HA -0.00 0.19 0.40 -0.75 4.13 3.96 2faqA1 VAL 643 HB 0.04 0.09 0.13 -0.04 2.12 2.34 2faqA1 VAL 643 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 2faqA1 VAL 643 HG23 -0.19 0.07 -0.04 -0.04 0.95 0.74 2faqA1 GLN 644 H 0.04 0.60 -0.18 -0.55 8.47 8.39 2faqA1 GLN 644 HA 0.04 -0.03 0.39 -0.75 4.36 4.01 2faqA1 GLN 644 HB2 0.04 -0.05 0.07 -0.04 2.15 2.16 2faqA1 GLN 644 HB3 0.03 0.13 0.18 -0.04 2.02 2.33 2faqA1 GLN 644 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 2faqA1 GLN 644 HG3 0.03 0.03 -0.19 -0.04 2.39 2.22 2faqA1 GLN 644 HE21 0.06 -0.14 0.08 -0.04 6.97 6.93 2faqA1 GLN 644 HE22 0.04 0.05 0.01 -0.04 7.69 7.74 2faqA1 MET 645 H 0.03 0.34 -0.59 -0.55 8.47 7.70 2faqA1 MET 645 HA 0.02 0.13 0.77 -0.75 4.52 4.69 2faqA1 MET 645 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 2faqA1 MET 645 HB3 0.03 -0.09 0.15 -0.04 2.03 2.08 2faqA1 MET 645 HG2 0.03 0.17 -0.09 -0.04 2.63 2.70 2faqA1 MET 645 HG3 0.03 -0.17 -0.13 -0.04 2.56 2.25 2faqA1 MET 645 HE3 0.03 -0.03 0.01 -0.04 2.10 2.07 2faqA1 GLY 646 H 0.01 0.63 -0.43 -0.55 8.43 8.09 2faqA1 GLY 646 HA2 0.01 0.04 0.20 -0.51 4.01 3.74 2faqA1 GLY 646 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 2faqA1 SER 647 H -0.03 0.49 -0.11 -0.55 8.46 8.26 2faqA1 SER 647 HA -0.16 0.01 0.38 -0.75 4.49 3.96 2faqA1 SER 647 HB2 -0.06 -0.05 -0.57 -0.04 3.95 3.23 2faqA1 SER 647 HB3 -0.62 0.01 -0.25 -0.04 3.93 3.03 2faqA1 ILE 648 H -0.21 0.57 0.44 -0.55 8.25 8.50 2faqA1 ILE 648 HA -0.03 0.16 0.88 -0.75 4.18 4.44 2faqA1 ILE 648 HB -0.03 0.00 0.06 -0.04 1.89 1.89 2faqA1 ILE 648 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.35 2faqA1 ILE 648 HG13 -0.03 0.12 -0.31 -0.04 1.21 0.95 2faqA1 ILE 648 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 2faqA1 ILE 648 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 2faqA1 GLU 649 H -0.19 0.27 0.35 -0.55 8.60 8.49 2faqA1 GLU 649 HA 0.05 0.34 1.05 -0.75 4.29 4.97 2faqA1 GLU 649 HB2 0.15 -0.10 0.05 -0.04 2.09 2.14 2faqA1 GLU 649 HB3 0.25 0.03 0.02 -0.04 1.99 2.25 2faqA1 GLU 649 HG2 0.09 0.49 0.09 -0.04 2.34 2.97 2faqA1 GLU 649 HG3 0.06 -0.09 -0.09 -0.04 2.34 2.17 2faqA1 PHE 650 H 0.25 0.26 0.17 -0.55 8.34 8.47 2faqA1 PHE 650 HA 0.13 0.28 0.95 -0.75 4.62 5.22 2faqA1 PHE 650 HB2 0.12 -0.04 0.09 -0.04 3.15 3.28 2faqA1 PHE 650 HB3 0.09 0.05 -0.05 -0.04 3.06 3.11 2faqA1 PHE 650 HD2 0.10 0.02 -0.13 -0.04 7.28 7.23 2faqA1 PHE 650 HE2 -0.18 0.01 -0.19 -0.04 7.38 6.98 2faqA1 PHE 650 HZ -0.14 0.04 -0.18 -0.04 7.32 6.99 2faqA1 HIS 651 H 0.32 0.74 0.25 -0.55 8.41 9.18 2faqA1 HIS 651 HA 0.18 0.17 0.75 -0.75 4.63 4.98 2faqA1 HIS 651 HB2 0.19 0.01 -0.10 -0.04 3.26 3.32 2faqA1 HIS 651 HB3 0.20 -0.03 -0.44 -0.04 3.20 2.88 2faqA1 HIS 651 HD2 0.09 -0.13 -0.73 -0.04 6.97 6.15 2faqA1 HIS 651 HE1 0.13 -0.00 -0.12 -0.04 7.75 7.71 2faqA1 THR 652 H 0.20 0.52 0.18 -0.55 8.28 8.63 2faqA1 THR 652 HA 0.28 0.30 1.19 -0.75 4.39 5.40 2faqA1 THR 652 HB 0.18 0.14 0.06 -0.04 4.32 4.67 2faqA1 THR 652 HG23 0.13 -0.01 -0.25 -0.04 1.22 1.05 2faqA1 TRP 653 H 0.48 0.45 0.26 -0.55 7.97 8.61 2faqA1 TRP 653 HA 0.17 0.28 0.55 -0.75 4.62 4.87 2faqA1 TRP 653 HB2 0.14 0.12 0.24 -0.04 3.23 3.69 2faqA1 TRP 653 HB3 0.28 -0.15 0.10 -0.04 3.23 3.42 2faqA1 TRP 653 HD1 0.06 -0.03 -0.20 -0.04 7.22 7.01 2faqA1 TRP 653 HE1 -0.05 0.03 -0.12 -0.04 10.20 10.02 2faqA1 TRP 653 HE3 0.32 -0.00 0.02 -0.04 7.59 7.89 2faqA1 TRP 653 HZ2 -0.07 0.03 -0.01 -0.04 7.44 7.36 2faqA1 TRP 653 HZ3 0.06 0.07 0.04 -0.04 7.13 7.26 2faqA1 TRP 653 HH2 -0.05 0.08 -0.02 -0.04 7.19 7.15 2faqA1 ASN 654 H 0.47 0.19 0.10 -0.55 8.53 8.74 2faqA1 ASN 654 HA 0.20 0.16 0.48 -0.75 4.76 4.85 2faqA1 ASN 654 HB2 0.32 -0.01 0.08 -0.04 2.88 3.23 2faqA1 ASN 654 HB3 0.09 0.17 0.18 -0.04 2.79 3.19 2faqA1 ASN 654 HD21 0.15 -0.08 -0.17 -0.04 7.03 6.89 2faqA1 ASN 654 HD22 0.22 -0.01 0.04 -0.04 7.74 7.95 2faqA1 ALA 655 H 0.48 0.24 -0.64 -0.55 8.40 7.93 2faqA1 ALA 655 HA 0.09 0.01 0.75 -0.75 4.34 4.44 2faqA1 ALA 655 HB3 0.40 0.03 -0.08 -0.04 1.41 1.72 2faqA1 SER 656 H 0.09 0.21 0.14 -0.55 8.46 8.35 2faqA1 SER 656 HA 0.06 0.37 1.03 -0.75 4.49 5.20 2faqA1 SER 656 HB2 0.04 -0.06 0.09 -0.04 3.95 3.98 2faqA1 SER 656 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 2faqA1 LEU 657 H -0.00 0.81 0.31 -0.55 8.37 8.94 2faqA1 LEU 657 HA -0.01 -0.00 0.27 -0.75 4.35 3.86 2faqA1 LEU 657 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2faqA1 LEU 657 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.58 2faqA1 LEU 657 HG -0.05 0.13 -0.12 -0.04 1.64 1.55 2faqA1 LEU 657 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2faqA1 LEU 657 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 2faqA1 ALA 658 H 0.02 0.05 -0.50 -0.55 8.40 7.43 2faqA1 ALA 658 HA 0.01 0.03 0.40 -0.75 4.34 4.03 2faqA1 ALA 658 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2faqA1 ASN 659 H 0.05 0.46 -0.23 -0.55 8.53 8.26 2faqA1 ASN 659 HA 0.06 0.05 0.50 -0.75 4.76 4.62 2faqA1 ASN 659 HB2 0.02 0.14 -0.16 -0.04 2.88 2.84 2faqA1 ASN 659 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 2faqA1 ASN 659 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2faqA1 ASN 659 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 2faqA1 LEU 660 H 0.12 0.20 0.04 -0.55 8.37 8.18 2faqA1 LEU 660 HA 0.31 0.13 0.42 -0.75 4.35 4.46 2faqA1 LEU 660 HB2 0.19 -0.01 0.04 -0.04 1.64 1.82 2faqA1 LEU 660 HB3 0.40 0.01 0.09 -0.04 1.64 2.10 2faqA1 LEU 660 HG 0.04 0.02 -0.11 -0.04 1.64 1.56 2faqA1 LEU 660 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 2faqA1 LEU 660 HD23 0.07 0.02 -0.35 -0.04 0.89 0.59 2faqA1 GLU 661 H 0.18 0.05 -0.49 -0.55 8.60 7.79 2faqA1 GLU 661 HA 0.61 0.18 0.84 -0.75 4.29 5.16 2faqA1 GLU 661 HB2 0.13 0.03 -0.00 -0.04 2.09 2.21 2faqA1 GLU 661 HB3 0.21 -0.04 0.15 -0.04 1.99 2.27 2faqA1 GLU 661 HG2 0.16 -0.05 -0.06 -0.04 2.34 2.35 2faqA1 GLU 661 HG3 0.14 0.01 -0.00 -0.04 2.34 2.45 2faqA1 ARG 662 H 0.03 0.35 -0.32 -0.55 8.46 7.98 2faqA1 ARG 662 HA -0.22 0.28 0.88 -0.75 4.34 4.53 2faqA1 ARG 662 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 2faqA1 ARG 662 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 2faqA1 ARG 662 HG2 0.01 -0.18 -0.57 -0.04 1.67 0.89 2faqA1 ARG 662 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.50 2faqA1 ARG 662 HD2 -0.06 -0.07 -0.41 -0.04 3.22 2.63 2faqA1 ARG 662 HD3 -0.04 0.16 -0.29 -0.04 3.22 3.01 2faqA1 PRO 663 HA -0.37 0.04 0.55 -0.51 4.44 4.15 2faqA1 PRO 663 HB2 -0.35 -0.04 0.05 -0.04 2.28 1.89 2faqA1 PRO 663 HB3 -0.53 0.21 0.16 -0.04 2.02 1.82 2faqA1 PRO 663 HG2 -1.06 -0.02 -0.01 -0.04 2.03 0.91 2faqA1 PRO 663 HG3 -3.36 0.00 -0.04 -0.04 2.03 -1.41 2faqA1 PRO 663 HD2 -0.49 0.20 -0.05 -0.04 3.68 3.29 2faqA1 PRO 663 HD3 -1.19 0.04 -0.16 -0.04 3.65 2.30 2faqA1 ASP 664 H -0.05 0.37 0.38 -0.55 8.40 8.55 2faqA1 ASP 664 HA -0.03 0.37 0.94 -0.75 4.63 5.16 2faqA1 ASP 664 HB2 0.00 0.00 0.26 -0.04 2.71 2.93 2faqA1 ASP 664 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 2faqA1 ARG 665 H -0.04 0.30 -0.02 -0.55 8.46 8.14 2faqA1 ARG 665 HA -0.04 0.20 0.42 -0.75 4.34 4.17 2faqA1 ARG 665 HB2 -0.03 -0.04 -0.12 -0.04 1.90 1.67 2faqA1 ARG 665 HB3 0.04 0.15 -0.17 -0.04 1.80 1.78 2faqA1 ARG 665 HG2 0.08 -0.04 -0.17 -0.04 1.67 1.50 2faqA1 ARG 665 HG3 0.06 -0.03 -0.45 -0.04 1.67 1.21 2faqA1 ARG 665 HD2 0.08 -0.03 -0.18 -0.04 3.22 3.04 2faqA1 ARG 665 HD3 0.12 0.03 -0.18 -0.04 3.22 3.14 2faqA1 PHE 666 H -0.23 0.53 0.28 -0.55 8.34 8.37 2faqA1 PHE 666 HA 0.03 0.12 0.63 -0.75 4.62 4.65 2faqA1 PHE 666 HB2 0.05 -0.01 0.10 -0.04 3.15 3.24 2faqA1 PHE 666 HB3 0.00 0.01 -0.11 -0.04 3.06 2.93 2faqA1 PHE 666 HD2 0.01 0.03 -0.26 -0.04 7.28 7.02 2faqA1 PHE 666 HE2 0.07 -0.01 -0.17 -0.04 7.38 7.23 2faqA1 PHE 666 HZ 0.06 -0.00 -0.14 -0.04 7.32 7.20 2faqA1 VAL 667 H 0.25 0.20 0.09 -0.55 8.24 8.23 2faqA1 VAL 667 HA -0.02 0.40 1.10 -0.75 4.13 4.86 2faqA1 VAL 667 HB 0.04 -0.04 -0.12 -0.04 2.12 1.96 2faqA1 VAL 667 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.56 2faqA1 VAL 667 HG23 0.03 -0.00 -0.32 -0.04 0.95 0.62 2faqA1 LEU 668 H 0.04 0.60 0.28 -0.55 8.37 8.75 2faqA1 LEU 668 HA 0.07 0.29 0.85 -0.75 4.35 4.80 2faqA1 LEU 668 HB2 0.07 -0.05 0.12 -0.04 1.64 1.73 2faqA1 LEU 668 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.55 2faqA1 LEU 668 HG 0.33 -0.01 -0.27 -0.04 1.64 1.65 2faqA1 LEU 668 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 2faqA1 LEU 668 HD23 0.10 0.05 -0.09 -0.04 0.89 0.91 2faqA1 ASP 669 H -0.03 0.60 0.17 -0.55 8.40 8.58 2faqA1 ASP 669 HA 0.19 0.21 1.03 -0.75 4.63 5.31 2faqA1 ASP 669 HB2 -0.12 0.01 -0.06 -0.04 2.71 2.50 2faqA1 ASP 669 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.72 2faqA1 LEU 670 H 0.14 0.60 0.24 -0.55 8.37 8.80 2faqA1 LEU 670 HA 0.04 0.19 0.67 -0.75 4.35 4.51 2faqA1 LEU 670 HB2 0.08 -0.18 0.25 -0.04 1.64 1.76 2faqA1 LEU 670 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 2faqA1 LEU 670 HG 0.09 0.05 -0.08 -0.04 1.64 1.66 2faqA1 LEU 670 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 2faqA1 LEU 670 HD23 0.12 0.01 -0.21 -0.04 0.89 0.77 2faqA1 ASP 671 H 0.07 0.73 0.34 -0.55 8.40 8.99 2faqA1 ASP 671 HA 0.11 0.11 0.80 -0.75 4.63 4.91 2faqA1 ASP 671 HB2 0.24 0.04 0.24 -0.04 2.71 3.19 2faqA1 ASP 671 HB3 0.18 0.04 -0.00 -0.04 2.70 2.87 2faqA1 PRO 672 HA 0.06 0.23 0.75 -0.51 4.44 4.97 2faqA1 PRO 672 HB2 0.06 0.08 0.04 -0.04 2.28 2.42 2faqA1 PRO 672 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 2faqA1 PRO 672 HG2 0.10 0.01 -0.13 -0.04 2.03 1.97 2faqA1 PRO 672 HG3 0.14 0.19 0.03 -0.04 2.03 2.35 2faqA1 PRO 672 HD2 0.10 -0.01 0.13 -0.04 3.68 3.86 2faqA1 PRO 672 HD3 0.10 0.24 0.05 -0.04 3.65 4.00 2faqA1 ASP 673 H 0.03 0.22 0.23 -0.55 8.40 8.33 2faqA1 ASP 673 HA 0.03 0.14 0.57 -0.75 4.63 4.62 2faqA1 ASP 673 HB2 0.02 0.21 0.35 -0.04 2.71 3.24 2faqA1 ASP 673 HB3 0.02 -0.06 0.21 -0.04 2.70 2.82 2faqA1 PRO 674 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2faqA1 PRO 674 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 2faqA1 PRO 674 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 2faqA1 PRO 674 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2faqA1 PRO 674 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2faqA1 PRO 674 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 2faqA1 PRO 674 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 2faqA1 ALA 675 H 0.03 -0.05 -0.90 -0.55 8.40 6.93 2faqA1 ALA 675 HA 0.03 0.20 0.76 -0.75 4.34 4.58 2faqA1 ALA 675 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 2faqA1 LEU 676 H 0.04 0.57 0.04 -0.55 8.37 8.48 2faqA1 LEU 676 HA 0.02 0.13 0.64 -0.75 4.35 4.39 2faqA1 LEU 676 HB2 0.02 -0.14 0.16 -0.04 1.64 1.64 2faqA1 LEU 676 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 2faqA1 LEU 676 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 2faqA1 LEU 676 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2faqA1 LEU 676 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.64 2faqA1 PRO 677 HA 0.09 0.07 0.45 -0.51 4.44 4.54 2faqA1 PRO 677 HB2 0.01 -0.10 0.08 -0.04 2.28 2.23 2faqA1 PRO 677 HB3 0.04 0.02 0.13 -0.04 2.02 2.18 2faqA1 PRO 677 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 2faqA1 PRO 677 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2faqA1 PRO 677 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 2faqA1 PRO 677 HD3 0.01 0.26 0.33 -0.04 3.65 4.22 2faqA1 TRP 678 H 0.26 0.19 0.20 -0.55 7.97 8.08 2faqA1 TRP 678 HA -0.01 0.11 0.40 -0.75 4.62 4.37 2faqA1 TRP 678 HB2 -0.02 0.07 0.17 -0.04 3.23 3.41 2faqA1 TRP 678 HB3 -0.02 -0.02 0.14 -0.04 3.23 3.29 2faqA1 TRP 678 HD1 -0.02 0.04 -0.09 -0.04 7.22 7.10 2faqA1 TRP 678 HE1 -0.03 0.30 -0.66 -0.04 10.20 9.77 2faqA1 TRP 678 HE3 -0.01 0.10 0.03 -0.04 7.59 7.66 2faqA1 TRP 678 HZ2 -0.01 0.05 -0.34 -0.04 7.44 7.10 2faqA1 TRP 678 HZ3 -0.01 0.23 -0.13 -0.04 7.13 7.18 2faqA1 TRP 678 HH2 -0.00 0.00 -0.32 -0.04 7.19 6.83 2faqA1 LYS 679 H 0.07 0.11 -0.18 -0.55 8.42 7.86 2faqA1 LYS 679 HA -0.20 0.09 0.34 -0.75 4.32 3.80 2faqA1 LYS 679 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 2faqA1 LYS 679 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2faqA1 LYS 679 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 2faqA1 LYS 679 HG3 -0.04 0.04 0.05 -0.04 1.46 1.48 2faqA1 LYS 679 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2faqA1 LYS 679 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 2faqA1 LYS 679 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2faqA1 LYS 679 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 2faqA1 ARG 680 H -0.09 0.37 -0.49 -0.55 8.46 7.70 2faqA1 ARG 680 HA -0.13 0.04 0.40 -0.75 4.34 3.90 2faqA1 ARG 680 HB2 -0.07 0.27 0.03 -0.04 1.90 2.09 2faqA1 ARG 680 HB3 -0.11 0.02 -0.05 -0.04 1.80 1.61 2faqA1 ARG 680 HG2 -0.05 -0.12 0.02 -0.04 1.67 1.48 2faqA1 ARG 680 HG3 -0.05 0.04 0.04 -0.04 1.67 1.66 2faqA1 ARG 680 HD2 -0.09 0.10 0.02 -0.04 3.22 3.22 2faqA1 ARG 680 HD3 -0.10 -0.06 0.02 -0.04 3.22 3.05 2faqA1 MET 681 H -0.31 0.37 -0.17 -0.55 8.47 7.81 2faqA1 MET 681 HA -0.21 0.04 0.38 -0.75 4.52 3.98 2faqA1 MET 681 HB2 -0.23 0.05 0.07 -0.04 2.15 2.00 2faqA1 MET 681 HB3 -1.09 0.15 0.12 -0.04 2.03 1.18 2faqA1 MET 681 HG2 -0.35 0.02 -0.05 -0.04 2.63 2.20 2faqA1 MET 681 HG3 -0.56 -0.03 -0.29 -0.04 2.56 1.65 2faqA1 MET 681 HE3 0.04 0.05 -0.03 -0.04 2.10 2.12 2faqA1 LEU 682 H -0.65 0.44 -0.16 -0.55 8.37 7.44 2faqA1 LEU 682 HA -0.30 0.01 0.32 -0.75 4.35 3.63 2faqA1 LEU 682 HB2 -0.27 0.11 0.11 -0.04 1.64 1.55 2faqA1 LEU 682 HB3 -0.16 -0.04 -0.07 -0.04 1.64 1.32 2faqA1 LEU 682 HG -1.16 0.07 -0.09 -0.04 1.64 0.42 2faqA1 LEU 682 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.83 2faqA1 LEU 682 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 2faqA1 GLU 683 H -0.18 0.61 -0.15 -0.55 8.60 8.34 2faqA1 GLU 683 HA -0.06 -0.01 0.39 -0.75 4.29 3.86 2faqA1 GLU 683 HB2 -0.11 0.11 0.10 -0.04 2.09 2.15 2faqA1 GLU 683 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 2faqA1 GLU 683 HG2 -0.06 -0.07 0.02 -0.04 2.34 2.19 2faqA1 GLU 683 HG3 -0.10 0.40 0.13 -0.04 2.34 2.73 2faqA1 ALA 684 H -0.14 0.55 -0.27 -0.55 8.40 8.00 2faqA1 ALA 684 HA 0.07 0.02 0.41 -0.75 4.34 4.09 2faqA1 ALA 684 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 2faqA1 THR 685 H -0.06 0.60 -0.21 -0.55 8.28 8.07 2faqA1 THR 685 HA 0.06 0.02 0.43 -0.75 4.39 4.14 2faqA1 THR 685 HB -0.04 0.10 0.10 -0.04 4.32 4.44 2faqA1 THR 685 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 2faqA1 GLN 686 H -0.01 0.61 -0.12 -0.55 8.47 8.40 2faqA1 GLN 686 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 2faqA1 GLN 686 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 2faqA1 GLN 686 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.94 2faqA1 GLN 686 HG2 -0.02 0.17 0.04 -0.04 2.40 2.55 2faqA1 GLN 686 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.26 2faqA1 GLN 686 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 2faqA1 GLN 686 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.59 2faqA1 LEU 687 H 0.07 0.54 -0.21 -0.55 8.37 8.23 2faqA1 LEU 687 HA 0.05 0.01 0.42 -0.75 4.35 4.08 2faqA1 LEU 687 HB2 0.29 0.11 0.12 -0.04 1.64 2.12 2faqA1 LEU 687 HB3 0.17 -0.03 0.00 -0.04 1.64 1.75 2faqA1 LEU 687 HG 0.06 0.08 0.07 -0.04 1.64 1.80 2faqA1 LEU 687 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2faqA1 LEU 687 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2faqA1 SER 688 H 0.09 0.46 -0.30 -0.55 8.46 8.16 2faqA1 SER 688 HA -0.09 0.04 0.44 -0.75 4.49 4.12 2faqA1 SER 688 HB2 0.03 0.09 0.12 -0.04 3.95 4.14 2faqA1 SER 688 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 2faqA1 LEU 689 H 0.01 0.58 -0.14 -0.55 8.37 8.28 2faqA1 LEU 689 HA -0.02 0.01 0.39 -0.75 4.35 3.98 2faqA1 LEU 689 HB2 0.01 0.14 0.14 -0.04 1.64 1.89 2faqA1 LEU 689 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 2faqA1 LEU 689 HG 0.01 0.13 0.02 -0.04 1.64 1.76 2faqA1 LEU 689 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 2faqA1 LEU 689 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2faqA1 THR 690 H 0.01 0.45 -0.30 -0.55 8.28 7.90 2faqA1 THR 690 HA -0.00 -0.00 0.40 -0.75 4.39 4.03 2faqA1 THR 690 HB 0.01 0.16 0.14 -0.04 4.32 4.59 2faqA1 THR 690 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2faqA1 LEU 691 H -0.01 0.45 -0.21 -0.55 8.37 8.05 2faqA1 LEU 691 HA -0.00 0.03 0.43 -0.75 4.35 4.05 2faqA1 LEU 691 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 2faqA1 LEU 691 HB3 -0.04 0.14 0.18 -0.04 1.64 1.87 2faqA1 LEU 691 HG -0.06 -0.02 -0.25 -0.04 1.64 1.26 2faqA1 LEU 691 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2faqA1 LEU 691 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2faqA1 LEU 692 H -0.02 0.53 -0.14 -0.55 8.37 8.19 2faqA1 LEU 692 HA 0.01 -0.02 0.32 -0.75 4.35 3.91 2faqA1 LEU 692 HB2 -0.03 0.08 0.12 -0.04 1.64 1.78 2faqA1 LEU 692 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.60 2faqA1 LEU 692 HG -0.01 0.16 0.01 -0.04 1.64 1.76 2faqA1 LEU 692 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.66 2faqA1 LEU 692 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.83 2faqA1 ASP 693 H -0.02 0.50 -0.29 -0.55 8.40 8.05 2faqA1 ASP 693 HA -0.02 0.05 0.43 -0.75 4.63 4.33 2faqA1 ASP 693 HB2 -0.01 0.13 0.13 -0.04 2.71 2.91 2faqA1 ASP 693 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 2faqA1 GLU 694 H -0.01 0.49 -0.15 -0.55 8.60 8.39 2faqA1 GLU 694 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 2faqA1 GLU 694 HB2 -0.01 0.14 0.15 -0.04 2.09 2.33 2faqA1 GLU 694 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 2faqA1 GLU 694 HG2 0.00 -0.09 0.04 -0.04 2.34 2.25 2faqA1 GLU 694 HG3 0.00 0.42 0.14 -0.04 2.34 2.85 2faqA1 LEU 695 H -0.01 0.43 -0.28 -0.55 8.37 7.96 2faqA1 LEU 695 HA -0.00 0.03 0.47 -0.75 4.35 4.10 2faqA1 LEU 695 HB2 0.04 0.10 0.06 -0.04 1.64 1.79 2faqA1 LEU 695 HB3 0.08 -0.12 0.03 -0.04 1.64 1.59 2faqA1 LEU 695 HG -0.05 0.19 -0.05 -0.04 1.64 1.68 2faqA1 LEU 695 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.68 2faqA1 LEU 695 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2faqA1 GLY 696 H -0.00 0.29 -0.49 -0.55 8.43 7.68 2faqA1 GLY 696 HA2 -0.01 0.05 0.26 -0.51 4.01 3.79 2faqA1 GLY 696 HA3 -0.00 0.03 0.57 -0.51 4.01 4.10 2faqA1 LEU 697 H 0.01 0.56 0.04 -0.55 8.37 8.42 2faqA1 LEU 697 HA -0.01 0.14 0.91 -0.75 4.35 4.63 2faqA1 LEU 697 HB2 0.06 -0.01 0.00 -0.04 1.64 1.65 2faqA1 LEU 697 HB3 0.02 0.08 -0.17 -0.04 1.64 1.54 2faqA1 LEU 697 HG 0.09 0.02 -0.31 -0.04 1.64 1.40 2faqA1 LEU 697 HD13 0.40 -0.02 -0.13 -0.04 0.93 1.14 2faqA1 LEU 697 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2faqA1 ARG 698 H -0.07 0.15 0.09 -0.55 8.46 8.08 2faqA1 ARG 698 HA -0.18 0.05 0.55 -0.75 4.34 4.00 2faqA1 ARG 698 HB2 -0.10 -0.00 0.05 -0.04 1.90 1.80 2faqA1 ARG 698 HB3 -0.11 0.02 0.07 -0.04 1.80 1.75 2faqA1 ARG 698 HG2 -0.14 -0.01 -0.08 -0.04 1.67 1.40 2faqA1 ARG 698 HG3 -0.92 0.06 -0.22 -0.04 1.67 0.55 2faqA1 ARG 698 HD2 -0.29 -0.02 0.08 -0.04 3.22 2.96 2faqA1 ARG 698 HD3 -0.14 -0.00 -0.00 -0.04 3.22 3.04 2faqA1 ALA 699 H -0.36 0.14 0.18 -0.55 8.40 7.82 2faqA1 ALA 699 HA -0.27 0.33 0.92 -0.75 4.34 4.57 2faqA1 ALA 699 HB3 -0.14 -0.02 -0.12 -0.04 1.41 1.09 2faqA1 PHE 700 H -0.13 0.70 0.30 -0.55 8.34 8.66 2faqA1 PHE 700 HA -0.17 0.11 0.97 -0.75 4.62 4.77 2faqA1 PHE 700 HB2 -0.87 0.05 0.18 -0.04 3.15 2.47 2faqA1 PHE 700 HB3 -2.06 -0.02 0.03 -0.04 3.06 0.96 2faqA1 PHE 700 HD2 -0.34 0.12 -0.00 -0.04 7.28 7.02 2faqA1 PHE 700 HE2 -0.18 -0.03 -0.12 -0.04 7.38 7.01 2faqA1 PHE 700 HZ -0.12 0.08 -0.41 -0.04 7.32 6.83 2faqA1 LEU 701 H 0.27 0.18 0.19 -0.55 8.37 8.47 2faqA1 LEU 701 HA 0.26 0.42 1.25 -0.75 4.35 5.54 2faqA1 LEU 701 HB2 0.18 -0.02 -0.04 -0.04 1.64 1.72 2faqA1 LEU 701 HB3 0.13 0.02 -0.00 -0.04 1.64 1.75 2faqA1 LEU 701 HG 0.18 0.11 0.04 -0.04 1.64 1.93 2faqA1 LEU 701 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 2faqA1 LEU 701 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 2faqA1 LYS 702 H 0.26 0.54 0.36 -0.55 8.42 9.03 2faqA1 LYS 702 HA 0.08 0.16 0.65 -0.75 4.32 4.46 2faqA1 LYS 702 HB2 -0.13 -0.04 -0.47 -0.04 1.87 1.19 2faqA1 LYS 702 HB3 0.13 0.00 -0.31 -0.04 1.79 1.58 2faqA1 LYS 702 HG2 0.40 -0.01 -0.14 -0.04 1.46 1.67 2faqA1 LYS 702 HG3 0.16 0.05 -0.36 -0.04 1.46 1.28 2faqA1 LYS 702 HD2 -0.04 -0.00 -0.26 -0.04 1.69 1.34 2faqA1 LYS 702 HD3 0.35 -0.04 -0.18 -0.04 1.68 1.77 2faqA1 LYS 702 HE2 0.22 0.02 -0.13 -0.04 2.99 3.06 2faqA1 LYS 702 HE3 0.34 -0.08 -0.17 -0.04 2.99 3.04 2faqA1 THR 703 H 0.07 0.52 0.24 -0.55 8.28 8.55 2faqA1 THR 703 HA 0.10 0.08 0.69 -0.75 4.39 4.51 2faqA1 THR 703 HB 0.09 0.08 0.30 -0.04 4.32 4.75 2faqA1 THR 703 HG23 0.26 0.02 0.07 -0.04 1.22 1.52 2faqA1 SER 704 H -0.07 0.43 0.33 -0.55 8.46 8.61 2faqA1 SER 704 HA -0.33 0.19 0.52 -0.75 4.49 4.11 2faqA1 SER 704 HB2 -0.27 0.04 0.01 -0.04 3.95 3.69 2faqA1 SER 704 HB3 -0.65 0.07 -0.11 -0.04 3.93 3.20 2faqA1 GLY 705 H -0.02 0.22 -0.04 -0.55 8.43 8.05 2faqA1 GLY 705 HA2 0.01 0.18 0.23 -0.51 4.01 3.92 2faqA1 GLY 705 HA3 0.01 0.14 0.31 -0.51 4.01 3.95 2faqA1 GLY 706 H -0.02 -0.13 -0.48 -0.55 8.43 7.26 2faqA1 GLY 706 HA2 0.00 0.27 0.74 -0.51 4.01 4.52 2faqA1 GLY 706 HA3 0.02 -0.03 0.23 -0.51 4.01 3.72 2faqA1 LYS 707 H 0.05 0.07 0.13 -0.55 8.42 8.12 2faqA1 LYS 707 HA 0.05 0.15 0.91 -0.75 4.32 4.68 2faqA1 LYS 707 HB2 0.08 0.02 0.01 -0.04 1.87 1.94 2faqA1 LYS 707 HB3 0.10 0.06 0.12 -0.04 1.79 2.03 2faqA1 LYS 707 HG2 0.01 0.08 -0.12 -0.04 1.46 1.39 2faqA1 LYS 707 HG3 0.03 -0.11 -0.40 -0.04 1.46 0.93 2faqA1 LYS 707 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.64 2faqA1 LYS 707 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 2faqA1 LYS 707 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2faqA1 LYS 707 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 2faqA1 GLY 708 H 0.07 -0.09 0.14 -0.55 8.43 8.00 2faqA1 GLY 708 HA2 0.20 0.25 0.98 -0.51 4.01 4.93 2faqA1 GLY 708 HA3 0.11 0.34 0.43 -0.51 4.01 4.38 2faqA1 MET 709 H 0.09 0.28 0.26 -0.55 8.47 8.55 2faqA1 MET 709 HA 0.06 0.16 1.01 -0.75 4.52 4.99 2faqA1 MET 709 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 2faqA1 MET 709 HB3 0.10 0.08 -0.01 -0.04 2.03 2.16 2faqA1 MET 709 HG2 0.07 -0.08 -0.22 -0.04 2.63 2.35 2faqA1 MET 709 HG3 0.00 0.04 -0.13 -0.04 2.56 2.43 2faqA1 MET 709 HE3 0.29 0.00 -0.17 -0.04 2.10 2.18 2faqA1 HIS 710 H 0.13 0.70 0.31 -0.55 8.41 9.00 2faqA1 HIS 710 HA 0.08 0.21 1.06 -0.75 4.63 5.22 2faqA1 HIS 710 HB2 0.13 0.05 0.01 -0.04 3.26 3.41 2faqA1 HIS 710 HB3 0.11 0.04 -0.11 -0.04 3.20 3.20 2faqA1 HIS 710 HD2 0.07 0.06 -0.20 -0.04 6.97 6.86 2faqA1 HIS 710 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.70 2faqA1 LEU 711 H 0.12 0.69 0.30 -0.55 8.37 8.93 2faqA1 LEU 711 HA 0.08 0.22 0.96 -0.75 4.35 4.85 2faqA1 LEU 711 HB2 0.04 -0.02 0.16 -0.04 1.64 1.77 2faqA1 LEU 711 HB3 -0.02 0.03 -0.10 -0.04 1.64 1.51 2faqA1 LEU 711 HG 0.07 -0.04 -0.25 -0.04 1.64 1.38 2faqA1 LEU 711 HD13 0.02 0.01 -0.14 -0.04 0.93 0.77 2faqA1 LEU 711 HD23 0.05 0.03 -0.16 -0.04 0.89 0.77 2faqA1 LEU 712 H -0.02 0.80 0.30 -0.55 8.37 8.91 2faqA1 LEU 712 HA -0.11 0.23 1.02 -0.75 4.35 4.73 2faqA1 LEU 712 HB2 -0.24 0.05 0.16 -0.04 1.64 1.57 2faqA1 LEU 712 HB3 -0.05 0.03 -0.08 -0.04 1.64 1.50 2faqA1 LEU 712 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 2faqA1 LEU 712 HD13 0.15 -0.02 -0.32 -0.04 0.93 0.70 2faqA1 LEU 712 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2faqA1 VAL 713 H -0.42 0.63 0.27 -0.55 8.24 8.17 2faqA1 VAL 713 HA -0.23 0.28 1.06 -0.75 4.13 4.49 2faqA1 VAL 713 HB -1.84 -0.09 0.11 -0.04 2.12 0.25 2faqA1 VAL 713 HG13 -0.15 0.10 -0.15 -0.04 0.97 0.73 2faqA1 VAL 713 HG23 -0.42 -0.01 -0.29 -0.04 0.95 0.19 2faqA1 PRO 714 HA -0.14 0.20 0.68 -0.51 4.44 4.66 2faqA1 PRO 714 HB2 -0.32 0.10 0.01 -0.04 2.28 2.03 2faqA1 PRO 714 HB3 -0.74 -0.01 0.11 -0.04 2.02 1.33 2faqA1 PRO 714 HG2 -0.18 -0.04 0.02 -0.04 2.03 1.79 2faqA1 PRO 714 HG3 -0.56 0.04 0.06 -0.04 2.03 1.53 2faqA1 PRO 714 HD2 -0.06 0.24 0.24 -0.04 3.68 4.06 2faqA1 PRO 714 HD3 -0.23 0.06 -0.00 -0.04 3.65 3.44 2faqA1 LEU 715 H -0.07 0.68 0.05 -0.55 8.37 8.49 2faqA1 LEU 715 HA -0.03 0.19 0.73 -0.75 4.35 4.49 2faqA1 LEU 715 HB2 -0.01 -0.03 -0.24 -0.04 1.64 1.31 2faqA1 LEU 715 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 2faqA1 LEU 715 HG 0.05 0.15 -0.61 -0.04 1.64 1.19 2faqA1 LEU 715 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.69 2faqA1 LEU 715 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2faqA1 GLU 716 H 0.04 0.58 0.35 -0.55 8.60 9.03 2faqA1 GLU 716 HA -0.02 0.07 0.55 -0.75 4.29 4.14 2faqA1 GLU 716 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2faqA1 GLU 716 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.90 2faqA1 GLU 716 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 2faqA1 GLU 716 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 2faqA1 ARG 717 H -0.03 0.11 0.15 -0.55 8.46 8.14 2faqA1 ARG 717 HA -0.02 0.28 0.48 -0.75 4.34 4.32 2faqA1 ARG 717 HB2 -0.03 -0.07 0.24 -0.04 1.90 1.99 2faqA1 ARG 717 HB3 -0.03 0.00 0.16 -0.04 1.80 1.89 2faqA1 ARG 717 HG2 -0.02 0.20 -0.02 -0.04 1.67 1.79 2faqA1 ARG 717 HG3 -0.02 -0.05 0.15 -0.04 1.67 1.71 2faqA1 ARG 717 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.15 2faqA1 ARG 717 HD3 -0.00 0.07 0.09 -0.04 3.22 3.34 2faqA1 ARG 718 H -0.14 0.54 0.14 -0.55 8.46 8.45 2faqA1 ARG 718 HA -0.18 0.19 0.86 -0.75 4.34 4.45 2faqA1 ARG 718 HB2 -0.77 -0.00 -0.03 -0.04 1.90 1.06 2faqA1 ARG 718 HB3 -0.30 -0.03 0.10 -0.04 1.80 1.53 2faqA1 ARG 718 HG2 -0.13 0.06 -0.25 -0.04 1.67 1.31 2faqA1 ARG 718 HG3 -0.15 -0.11 -0.60 -0.04 1.67 0.78 2faqA1 ARG 718 HD2 -0.08 -0.02 -0.12 -0.04 3.22 2.97 2faqA1 ARG 718 HD3 -0.16 -0.01 -0.07 -0.04 3.22 2.93 2faqA1 HIS 719 H -0.05 0.25 0.15 -0.55 8.41 8.22 2faqA1 HIS 719 HA -0.06 0.15 1.01 -0.75 4.63 4.97 2faqA1 HIS 719 HB2 -0.12 0.10 -0.01 -0.04 3.26 3.19 2faqA1 HIS 719 HB3 -0.09 -0.08 0.09 -0.04 3.20 3.07 2faqA1 HIS 719 HD2 -0.13 0.04 -0.03 -0.04 6.97 6.80 2faqA1 HIS 719 HE1 -0.10 0.09 0.17 -0.04 7.75 7.87 2faqA1 GLY 720 H 0.04 0.03 0.19 -0.55 8.43 8.15 2faqA1 GLY 720 HA2 -0.02 0.42 0.78 -0.51 4.01 4.68 2faqA1 GLY 720 HA3 0.06 -0.04 0.42 -0.51 4.01 3.94 2faqA1 TRP 721 H 0.26 0.25 0.22 -0.55 7.97 8.15 2faqA1 TRP 721 HA 0.04 0.17 0.43 -0.75 4.62 4.52 2faqA1 TRP 721 HB2 0.03 -0.06 0.23 -0.04 3.23 3.39 2faqA1 TRP 721 HB3 0.01 0.00 0.07 -0.04 3.23 3.27 2faqA1 TRP 721 HD1 0.07 -0.01 0.14 -0.04 7.22 7.38 2faqA1 TRP 721 HE1 0.15 0.53 0.24 -0.04 10.20 11.08 2faqA1 TRP 721 HE3 -0.00 0.15 -0.02 -0.04 7.59 7.67 2faqA1 TRP 721 HZ2 0.33 0.07 -0.04 -0.04 7.44 7.75 2faqA1 TRP 721 HZ3 -0.03 0.08 -0.25 -0.04 7.13 6.89 2faqA1 TRP 721 HH2 0.08 -0.15 -0.10 -0.04 7.19 6.98 2faqA1 ASP 722 H 0.22 0.11 -0.02 -0.55 8.40 8.16 2faqA1 ASP 722 HA 0.13 0.10 0.42 -0.75 4.63 4.53 2faqA1 ASP 722 HB2 0.09 -0.03 0.09 -0.04 2.71 2.82 2faqA1 ASP 722 HB3 0.07 0.05 0.01 -0.04 2.70 2.79 2faqA1 GLU 723 H 0.07 0.07 -0.25 -0.55 8.60 7.94 2faqA1 GLU 723 HA 0.03 0.06 0.39 -0.75 4.29 4.01 2faqA1 GLU 723 HB2 0.04 -0.03 0.12 -0.04 2.09 2.17 2faqA1 GLU 723 HB3 0.04 0.08 0.13 -0.04 1.99 2.20 2faqA1 GLU 723 HG2 -0.07 0.04 -0.25 -0.04 2.34 2.02 2faqA1 GLU 723 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2faqA1 VAL 724 H -0.00 0.45 -0.17 -0.55 8.24 7.98 2faqA1 VAL 724 HA -0.11 0.02 0.42 -0.75 4.13 3.70 2faqA1 VAL 724 HB -0.04 0.12 0.14 -0.04 2.12 2.30 2faqA1 VAL 724 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2faqA1 VAL 724 HG23 -0.18 0.03 -0.05 -0.04 0.95 0.71 2faqA1 LYS 725 H 0.09 0.56 -0.02 -0.55 8.42 8.50 2faqA1 LYS 725 HA 0.09 0.05 0.45 -0.75 4.32 4.16 2faqA1 LYS 725 HB2 0.18 0.19 0.08 -0.04 1.87 2.29 2faqA1 LYS 725 HB3 0.11 0.01 0.13 -0.04 1.79 2.00 2faqA1 LYS 725 HG2 0.17 -0.06 -0.15 -0.04 1.46 1.38 2faqA1 LYS 725 HG3 0.19 0.01 -0.06 -0.04 1.46 1.56 2faqA1 LYS 725 HD2 0.12 0.00 -0.12 -0.04 1.69 1.65 2faqA1 LYS 725 HD3 0.11 -0.02 -0.05 -0.04 1.68 1.68 2faqA1 LYS 725 HE2 0.20 -0.03 -0.06 -0.04 2.99 3.07 2faqA1 LYS 725 HE3 0.10 0.00 -0.03 -0.04 2.99 3.03 2faqA1 ASP 726 H 0.03 0.67 -0.10 -0.55 8.40 8.45 2faqA1 ASP 726 HA -0.07 -0.01 0.43 -0.75 4.63 4.23 2faqA1 ASP 726 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 2faqA1 ASP 726 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 2faqA1 PHE 727 H 0.04 0.44 -0.30 -0.55 8.34 7.97 2faqA1 PHE 727 HA -0.19 0.02 0.44 -0.75 4.62 4.14 2faqA1 PHE 727 HB2 -0.21 0.05 0.12 -0.04 3.15 3.07 2faqA1 PHE 727 HB3 -0.36 0.16 0.17 -0.04 3.06 2.98 2faqA1 PHE 727 HD2 -0.48 0.02 -0.08 -0.04 7.28 6.70 2faqA1 PHE 727 HE2 -0.10 0.00 -0.15 -0.04 7.38 7.09 2faqA1 PHE 727 HZ -0.08 0.02 -0.08 -0.04 7.32 7.14 2faqA1 ALA 728 H -0.20 0.59 -0.07 -0.55 8.40 8.18 2faqA1 ALA 728 HA -0.56 0.01 0.40 -0.75 4.34 3.44 2faqA1 ALA 728 HB3 -0.10 0.03 0.14 -0.04 1.41 1.44 2faqA1 GLN 729 H -0.29 0.63 -0.11 -0.55 8.47 8.15 2faqA1 GLN 729 HA -1.08 -0.02 0.48 -0.75 4.36 2.98 2faqA1 GLN 729 HB2 -0.89 -0.01 0.10 -0.04 2.15 1.31 2faqA1 GLN 729 HB3 -0.36 0.12 0.16 -0.04 2.02 1.89 2faqA1 GLN 729 HG2 -0.37 0.01 -0.16 -0.04 2.40 1.84 2faqA1 GLN 729 HG3 -1.02 -0.03 0.08 -0.04 2.39 1.39 2faqA1 GLN 729 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2faqA1 GLN 729 HE22 -0.15 0.07 0.02 -0.04 7.69 7.59 2faqA1 ALA 730 H -0.31 0.53 -0.26 -0.55 8.40 7.81 2faqA1 ALA 730 HA -0.18 -0.02 0.39 -0.75 4.34 3.78 2faqA1 ALA 730 HB3 -0.25 0.07 0.12 -0.04 1.41 1.31 2faqA1 ILE 731 H -0.42 0.42 -0.29 -0.55 8.25 7.41 2faqA1 ILE 731 HA -0.24 0.05 0.42 -0.75 4.18 3.66 2faqA1 ILE 731 HB -0.29 0.16 0.13 -0.04 1.89 1.85 2faqA1 ILE 731 HG12 -0.47 -0.03 -0.05 -0.04 1.49 0.90 2faqA1 ILE 731 HG13 -0.87 0.23 0.03 -0.04 1.21 0.57 2faqA1 ILE 731 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 2faqA1 ILE 731 HD13 -0.39 -0.03 -0.10 -0.04 0.88 0.32 2faqA1 SER 732 H -0.20 0.50 -0.07 -0.55 8.46 8.14 2faqA1 SER 732 HA -0.10 -0.03 0.40 -0.75 4.49 4.01 2faqA1 SER 732 HB2 0.03 0.04 0.16 -0.04 3.95 4.13 2faqA1 SER 732 HB3 -0.11 0.09 0.26 -0.04 3.93 4.13 2faqA1 GLN 733 H -0.13 0.72 -0.03 -0.55 8.47 8.49 2faqA1 GLN 733 HA 0.00 -0.06 0.37 -0.75 4.36 3.91 2faqA1 GLN 733 HB2 -0.07 0.14 0.09 -0.04 2.15 2.27 2faqA1 GLN 733 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2faqA1 GLN 733 HG2 -0.02 -0.08 0.05 -0.04 2.40 2.30 2faqA1 GLN 733 HG3 -0.15 0.27 0.11 -0.04 2.39 2.58 2faqA1 GLN 733 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2faqA1 GLN 733 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2faqA1 HIS 734 H -0.01 0.50 -0.34 -0.55 8.41 8.02 2faqA1 HIS 734 HA -0.07 0.01 0.45 -0.75 4.63 4.26 2faqA1 HIS 734 HB2 -0.13 0.16 0.18 -0.04 3.26 3.43 2faqA1 HIS 734 HB3 -0.15 0.09 0.20 -0.04 3.20 3.29 2faqA1 HIS 734 HD2 -0.11 -0.04 -0.10 -0.04 6.97 6.67 2faqA1 HIS 734 HE1 -0.04 0.00 0.07 -0.04 7.75 7.74 2faqA1 LEU 735 H -0.10 0.61 -0.07 -0.55 8.37 8.27 2faqA1 LEU 735 HA -0.23 -0.00 0.42 -0.75 4.35 3.78 2faqA1 LEU 735 HB2 -0.38 0.15 0.12 -0.04 1.64 1.48 2faqA1 LEU 735 HB3 -1.09 -0.08 -0.03 -0.04 1.64 0.41 2faqA1 LEU 735 HG -0.21 0.11 0.05 -0.04 1.64 1.54 2faqA1 LEU 735 HD13 -0.55 -0.02 -0.06 -0.04 0.93 0.26 2faqA1 LEU 735 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.43 2faqA1 ALA 736 H -0.04 0.47 -0.36 -0.55 8.40 7.92 2faqA1 ALA 736 HA 0.14 0.09 0.19 -0.75 4.34 4.01 2faqA1 ALA 736 HB3 0.07 0.00 -0.08 -0.04 1.41 1.36 2faqA1 ARG 737 H -0.07 0.40 -0.31 -0.55 8.46 7.93 2faqA1 ARG 737 HA -0.02 0.04 0.58 -0.75 4.34 4.19 2faqA1 ARG 737 HB2 -0.12 0.13 0.18 -0.04 1.90 2.05 2faqA1 ARG 737 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 2faqA1 ARG 737 HG2 -0.02 -0.07 0.00 -0.04 1.67 1.55 2faqA1 ARG 737 HG3 -0.02 0.19 0.03 -0.04 1.67 1.82 2faqA1 ARG 737 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 2faqA1 ARG 737 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.08 2faqA1 LEU 738 H -0.17 0.45 -0.07 -0.55 8.37 8.04 2faqA1 LEU 738 HA -0.09 0.02 0.49 -0.75 4.35 4.02 2faqA1 LEU 738 HB2 -0.13 0.04 0.16 -0.04 1.64 1.67 2faqA1 LEU 738 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 2faqA1 LEU 738 HG -0.60 0.15 0.07 -0.04 1.64 1.22 2faqA1 LEU 738 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 2faqA1 LEU 738 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 2faqA1 MET 739 H 0.05 0.54 -0.20 -0.55 8.47 8.31 2faqA1 MET 739 HA 0.03 0.16 0.83 -0.75 4.52 4.79 2faqA1 MET 739 HB2 0.31 0.05 0.19 -0.04 2.15 2.66 2faqA1 MET 739 HB3 0.06 -0.12 0.14 -0.04 2.03 2.07 2faqA1 MET 739 HG2 0.04 0.03 -0.06 -0.04 2.63 2.60 2faqA1 MET 739 HG3 0.06 -0.04 -0.53 -0.04 2.56 2.01 2faqA1 MET 739 HE3 0.15 0.02 -0.03 -0.04 2.10 2.19 2faqA1 PRO 740 HA 0.06 0.29 0.58 -0.51 4.44 4.86 2faqA1 PRO 740 HB2 0.02 -0.06 0.06 -0.04 2.28 2.25 2faqA1 PRO 740 HB3 0.02 0.16 0.18 -0.04 2.02 2.34 2faqA1 PRO 740 HG2 0.01 -0.08 0.02 -0.04 2.03 1.94 2faqA1 PRO 740 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2faqA1 PRO 740 HD2 0.01 0.08 0.02 -0.04 3.68 3.75 2faqA1 PRO 740 HD3 0.01 0.36 -0.29 -0.04 3.65 3.69 2faqA1 GLU 741 H 0.00 0.04 -0.40 -0.55 8.60 7.70 2faqA1 GLU 741 HA -0.01 0.16 0.55 -0.75 4.29 4.23 2faqA1 GLU 741 HB2 -0.03 0.00 0.09 -0.04 2.09 2.12 2faqA1 GLU 741 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 2faqA1 GLU 741 HG2 -0.04 0.04 -0.22 -0.04 2.34 2.07 2faqA1 GLU 741 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2faqA1 ARG 742 H -0.04 0.36 -0.21 -0.55 8.46 8.01 2faqA1 ARG 742 HA -0.19 0.21 1.00 -0.75 4.34 4.60 2faqA1 ARG 742 HB2 -0.30 0.08 0.13 -0.04 1.90 1.77 2faqA1 ARG 742 HB3 -0.76 -0.06 -0.02 -0.04 1.80 0.92 2faqA1 ARG 742 HG2 -0.19 0.00 -0.04 -0.04 1.67 1.40 2faqA1 ARG 742 HG3 -0.11 -0.07 -0.18 -0.04 1.67 1.27 2faqA1 ARG 742 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.13 2faqA1 ARG 742 HD3 -0.21 -0.02 -0.06 -0.04 3.22 2.88 2faqA1 PHE 743 H 0.07 0.57 0.23 -0.55 8.34 8.66 2faqA1 PHE 743 HA 0.04 0.31 1.10 -0.75 4.62 5.32 2faqA1 PHE 743 HB2 0.00 0.16 -0.26 -0.04 3.15 3.01 2faqA1 PHE 743 HB3 0.03 -0.04 -0.14 -0.04 3.06 2.88 2faqA1 PHE 743 HD2 -0.00 0.09 -0.03 -0.04 7.28 7.30 2faqA1 PHE 743 HE2 -0.02 -0.04 -0.08 -0.04 7.38 7.21 2faqA1 PHE 743 HZ -0.02 0.09 0.07 -0.04 7.32 7.42 2faqA1 SER 744 H 0.31 0.43 0.37 -0.55 8.46 9.02 2faqA1 SER 744 HA 0.15 0.15 0.83 -0.75 4.49 4.87 2faqA1 SER 744 HB2 0.10 0.11 -0.08 -0.04 3.95 4.04 2faqA1 SER 744 HB3 0.21 -0.06 -0.10 -0.04 3.93 3.94 2faqA1 ALA 745 H 0.16 0.21 0.11 -0.55 8.40 8.34 2faqA1 ALA 745 HA 0.41 0.19 0.82 -0.75 4.34 5.00 2faqA1 ALA 745 HB3 0.13 0.04 -0.09 -0.04 1.41 1.44 2faqA1 VAL 746 H 0.12 0.18 -0.12 -0.55 8.24 7.88 2faqA1 VAL 746 HA 0.05 0.13 0.98 -0.75 4.13 4.53 2faqA1 VAL 746 HB -0.06 0.08 0.09 -0.04 2.12 2.19 2faqA1 VAL 746 HG13 -0.07 0.06 -0.03 -0.04 0.97 0.89 2faqA1 VAL 746 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84 2faqA1 SER 747 H -0.25 0.08 0.09 -0.55 8.46 7.84 2faqA1 SER 747 HA -1.55 0.07 0.31 -0.75 4.49 2.57 2faqA1 SER 747 HB2 -0.20 -0.04 0.06 -0.04 3.95 3.73 2faqA1 SER 747 HB3 -0.16 -0.02 0.07 -0.04 3.93 3.78 2faqA1 GLY 748 H -0.28 0.07 0.02 -0.55 8.43 7.70 2faqA1 GLY 748 HA2 -0.10 0.05 0.38 -0.51 4.01 3.83 2faqA1 GLY 748 HA3 -0.13 0.19 0.73 -0.51 4.01 4.29 2faqA1 PRO 749 HA -0.02 0.15 0.34 -0.51 4.44 4.39 2faqA1 PRO 749 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2faqA1 PRO 749 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 2faqA1 PRO 749 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 2faqA1 PRO 749 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 2faqA1 PRO 749 HD2 -0.05 0.10 0.21 -0.04 3.68 3.90 2faqA1 PRO 749 HD3 -0.03 0.14 0.16 -0.04 3.65 3.89 2faqA1 ARG 750 H -0.05 0.09 -0.35 -0.55 8.46 7.60 2faqA1 ARG 750 HA -0.02 0.09 0.45 -0.75 4.34 4.10 2faqA1 ARG 750 HB2 -0.04 0.02 -0.02 -0.04 1.90 1.82 2faqA1 ARG 750 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 2faqA1 ARG 750 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.63 2faqA1 ARG 750 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 2faqA1 ARG 750 HD2 -0.02 0.02 0.00 -0.04 3.22 3.19 2faqA1 ARG 750 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.16 2faqA1 ASN 751 H -0.08 0.54 -0.56 -0.55 8.53 7.89 2faqA1 ASN 751 HA -0.04 0.15 0.78 -0.75 4.76 4.90 2faqA1 ASN 751 HB2 -0.16 0.28 -0.18 -0.04 2.88 2.78 2faqA1 ASN 751 HB3 -0.08 -0.08 0.09 -0.04 2.79 2.67 2faqA1 ASN 751 HD21 -0.06 -0.10 -0.05 -0.04 7.03 6.77 2faqA1 ASN 751 HD22 -0.11 0.32 -0.05 -0.04 7.74 7.85 2faqA1 ARG 752 H -0.03 0.25 -0.43 -0.55 8.46 7.70 2faqA1 ARG 752 HA 0.02 0.19 0.37 -0.75 4.34 4.17 2faqA1 ARG 752 HB2 0.07 -0.01 -0.19 -0.04 1.90 1.72 2faqA1 ARG 752 HB3 0.04 0.09 -0.33 -0.04 1.80 1.56 2faqA1 ARG 752 HG2 -0.03 0.02 -0.23 -0.04 1.67 1.39 2faqA1 ARG 752 HG3 0.02 0.01 -0.15 -0.04 1.67 1.51 2faqA1 ARG 752 HD2 0.09 0.07 -0.18 -0.04 3.22 3.16 2faqA1 ARG 752 HD3 0.18 -0.05 -0.10 -0.04 3.22 3.21 2faqA1 VAL 753 H -0.01 0.17 -0.11 -0.55 8.24 7.74 2faqA1 VAL 753 HA 0.00 -0.01 0.50 -0.75 4.13 3.86 2faqA1 VAL 753 HB -0.00 0.04 0.11 -0.04 2.12 2.22 2faqA1 VAL 753 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 2faqA1 VAL 753 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2faqA1 GLY 754 H 0.00 0.05 0.27 -0.55 8.43 8.21 2faqA1 GLY 754 HA2 -0.01 -0.08 0.36 -0.51 4.01 3.77 2faqA1 GLY 754 HA3 -0.01 0.07 0.46 -0.51 4.01 4.02 2faqA1 LYS 755 H 0.00 0.45 -0.33 -0.55 8.42 7.99 2faqA1 LYS 755 HA -0.06 0.23 0.79 -0.75 4.32 4.53 2faqA1 LYS 755 HB2 0.02 -0.13 -0.35 -0.04 1.87 1.37 2faqA1 LYS 755 HB3 -0.00 0.05 -0.30 -0.04 1.79 1.50 2faqA1 LYS 755 HG2 -0.02 0.23 -0.38 -0.04 1.46 1.24 2faqA1 LYS 755 HG3 -0.01 0.07 -0.68 -0.04 1.46 0.80 2faqA1 LYS 755 HD2 0.02 -0.12 -0.28 -0.04 1.69 1.28 2faqA1 LYS 755 HD3 0.02 0.20 -0.30 -0.04 1.68 1.56 2faqA1 LYS 755 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2faqA1 LYS 755 HE3 -0.00 -0.04 -0.13 -0.04 2.99 2.78 2faqA1 ILE 756 H -0.05 0.78 0.27 -0.55 8.25 8.70 2faqA1 ILE 756 HA 0.07 0.20 1.01 -0.75 4.18 4.71 2faqA1 ILE 756 HB -0.15 0.10 0.05 -0.04 1.89 1.85 2faqA1 ILE 756 HG12 -0.00 -0.04 -0.15 -0.04 1.49 1.26 2faqA1 ILE 756 HG13 -0.10 0.03 -0.28 -0.04 1.21 0.82 2faqA1 ILE 756 HG23 0.11 -0.04 -0.41 -0.04 0.93 0.55 2faqA1 ILE 756 HD13 -0.07 -0.02 -0.19 -0.04 0.88 0.56 2faqA1 PHE 757 H 0.24 0.82 0.28 -0.55 8.34 9.12 2faqA1 PHE 757 HA 0.11 0.23 0.85 -0.75 4.62 5.05 2faqA1 PHE 757 HB2 0.04 0.09 -0.08 -0.04 3.15 3.16 2faqA1 PHE 757 HB3 0.05 -0.01 0.17 -0.04 3.06 3.22 2faqA1 PHE 757 HD2 0.05 0.12 -0.21 -0.04 7.28 7.19 2faqA1 PHE 757 HE2 0.01 0.00 -0.39 -0.04 7.38 6.96 2faqA1 PHE 757 HZ -0.24 -0.08 -0.13 -0.04 7.32 6.83 2faqA1 VAL 758 H 0.08 0.54 0.22 -0.55 8.24 8.53 2faqA1 VAL 758 HA -0.10 0.05 0.50 -0.75 4.13 3.82 2faqA1 VAL 758 HB -0.04 -0.00 0.23 -0.04 2.12 2.27 2faqA1 VAL 758 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 2faqA1 VAL 758 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2faqA1 ASP 759 H -0.46 0.75 0.25 -0.55 8.40 8.40 2faqA1 ASP 759 HA -1.20 -0.02 0.44 -0.75 4.63 3.10 2faqA1 ASP 759 HB2 -0.37 0.12 0.13 -0.04 2.71 2.55 2faqA1 ASP 759 HB3 -0.17 -0.05 0.21 -0.04 2.70 2.65 2faqA1 TYR 760 H -0.59 0.13 0.25 -0.55 8.29 7.53 2faqA1 TYR 760 HA -0.03 0.34 0.90 -0.75 4.56 5.02 2faqA1 TYR 760 HB2 -0.04 -0.03 -0.02 -0.04 3.06 2.94 2faqA1 TYR 760 HB3 -0.08 0.14 -0.14 -0.04 2.98 2.86 2faqA1 TYR 760 HD2 -0.02 0.11 -0.05 -0.04 7.15 7.14 2faqA1 TYR 760 HE2 0.11 0.13 0.03 -0.04 6.85 7.09 2faqA1 LEU 761 H -0.40 0.03 0.06 -0.55 8.37 7.51 2faqA1 LEU 761 HA -0.09 0.12 0.41 -0.75 4.35 4.04 2faqA1 LEU 761 HB2 -0.11 0.01 0.04 -0.04 1.64 1.53 2faqA1 LEU 761 HB3 -0.09 0.05 0.07 -0.04 1.64 1.63 2faqA1 LEU 761 HG -0.51 -0.08 0.09 -0.04 1.64 1.10 2faqA1 LEU 761 HD13 -0.04 0.01 0.02 -0.04 0.93 0.87 2faqA1 LEU 761 HD23 -0.17 0.02 0.02 -0.04 0.89 0.72 2faqA1 ARG 762 H -0.03 0.13 -0.46 -0.55 8.46 7.55 2faqA1 ARG 762 HA -0.02 0.10 0.49 -0.75 4.34 4.15 2faqA1 ARG 762 HB2 0.00 0.04 -0.12 -0.04 1.90 1.78 2faqA1 ARG 762 HB3 0.02 0.08 -0.02 -0.04 1.80 1.84 2faqA1 ARG 762 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.49 2faqA1 ARG 762 HG3 -0.03 -0.07 -0.09 -0.04 1.67 1.44 2faqA1 ARG 762 HD2 0.03 0.46 0.11 -0.04 3.22 3.78 2faqA1 ARG 762 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 2faqA1 ASN 763 H 0.08 0.25 -0.65 -0.55 8.53 7.67 2faqA1 ASN 763 HA 0.22 0.18 0.74 -0.75 4.76 5.15 2faqA1 ASN 763 HB2 0.18 0.10 0.13 -0.04 2.88 3.24 2faqA1 ASN 763 HB3 0.20 -0.04 0.14 -0.04 2.79 3.05 2faqA1 ASN 763 HD21 0.21 0.35 0.18 -0.04 7.03 7.73 2faqA1 ASN 763 HD22 0.18 0.19 0.22 -0.04 7.74 8.30 2faqA1 SER 764 H 0.02 0.20 -0.31 -0.55 8.46 7.82 2faqA1 SER 764 HA 0.04 0.03 0.55 -0.75 4.49 4.35 2faqA1 SER 764 HB2 -0.14 0.00 -0.02 -0.04 3.95 3.76 2faqA1 SER 764 HB3 -0.12 -0.00 0.07 -0.04 3.93 3.84 2faqA1 ARG 765 H -0.44 0.06 0.15 -0.55 8.46 7.68 2faqA1 ARG 765 HA -2.41 0.07 0.45 -0.75 4.34 1.70 2faqA1 ARG 765 HB2 -1.50 -0.06 0.18 -0.04 1.90 0.48 2faqA1 ARG 765 HB3 -0.70 -0.01 0.15 -0.04 1.80 1.20 2faqA1 ARG 765 HG2 -0.79 0.06 -0.09 -0.04 1.67 0.80 2faqA1 ARG 765 HG3 -1.63 0.04 0.10 -0.04 1.67 0.14 2faqA1 ARG 765 HD2 -0.63 -0.09 0.09 -0.04 3.22 2.54 2faqA1 ARG 765 HD3 -0.31 -0.01 0.04 -0.04 3.22 2.90 2faqA1 GLY 766 H -1.95 0.15 0.18 -0.55 8.43 6.26 2faqA1 GLY 766 HA2 -1.47 -0.00 0.34 -0.51 4.01 2.36 2faqA1 GLY 766 HA3 -0.60 0.14 0.67 -0.51 4.01 3.71 2faqA1 ALA 767 H -0.56 0.42 -0.46 -0.55 8.40 7.26 2faqA1 ALA 767 HA -0.15 0.04 0.44 -0.75 4.34 3.92 2faqA1 ALA 767 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.27 2faqA1 SER 768 H 0.03 0.17 0.13 -0.55 8.46 8.25 2faqA1 SER 768 HA 0.13 0.26 0.47 -0.75 4.49 4.60 2faqA1 SER 768 HB2 0.32 -0.08 -0.53 -0.04 3.95 3.61 2faqA1 SER 768 HB3 0.27 0.12 -0.60 -0.04 3.93 3.68 2faqA1 THR 769 H 0.18 0.59 0.17 -0.55 8.28 8.67 2faqA1 THR 769 HA 0.09 0.08 0.80 -0.75 4.39 4.61 2faqA1 THR 769 HB 0.05 0.06 -0.06 -0.04 4.32 4.33 2faqA1 THR 769 HG23 -0.18 0.04 -0.13 -0.04 1.22 0.91 2faqA1 VAL 770 H -0.08 0.07 0.06 -0.55 8.24 7.74 2faqA1 VAL 770 HA -0.49 0.10 0.43 -0.75 4.13 3.42 2faqA1 VAL 770 HB -0.30 -0.07 0.06 -0.04 2.12 1.77 2faqA1 VAL 770 HG13 0.13 0.03 -0.09 -0.04 0.97 0.99 2faqA1 VAL 770 HG23 -0.11 0.04 -0.05 -0.04 0.95 0.79 2faqA1 ALA 771 H 0.05 0.53 0.39 -0.55 8.40 8.82 2faqA1 ALA 771 HA 0.09 0.07 0.56 -0.75 4.34 4.31 2faqA1 ALA 771 HB3 0.12 -0.00 0.06 -0.04 1.41 1.54 2faqA1 ALA 772 H 0.04 0.10 0.13 -0.55 8.40 8.13 2faqA1 ALA 772 HA -0.26 0.08 0.37 -0.75 4.34 3.77 2faqA1 ALA 772 HB3 -0.52 0.00 0.06 -0.04 1.41 0.91 2faqA1 TYR 773 H -0.41 0.83 0.38 -0.55 8.29 8.53 2faqA1 TYR 773 HA -0.10 0.01 0.29 -0.75 4.56 4.01 2faqA1 TYR 773 HB2 -0.11 0.26 0.01 -0.04 3.06 3.19 2faqA1 TYR 773 HB3 -0.13 -0.08 0.12 -0.04 2.98 2.85 2faqA1 TYR 773 HD2 -0.23 0.08 -0.15 -0.04 7.15 6.80 2faqA1 TYR 773 HE2 -0.36 -0.01 -0.03 -0.04 6.85 6.41 2faqA1 SER 774 H 0.06 0.50 -0.20 -0.55 8.46 8.27 2faqA1 SER 774 HA 0.28 0.09 0.71 -0.75 4.49 4.82 2faqA1 SER 774 HB2 0.33 -0.10 0.18 -0.04 3.95 4.32 2faqA1 SER 774 HB3 0.23 -0.02 0.03 -0.04 3.93 4.13 2faqA1 VAL 775 H 0.27 0.13 0.20 -0.55 8.24 8.29 2faqA1 VAL 775 HA 0.01 0.18 0.65 -0.75 4.13 4.22 2faqA1 VAL 775 HB 0.13 0.13 0.09 -0.04 2.12 2.42 2faqA1 VAL 775 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.83 2faqA1 VAL 775 HG23 -0.28 -0.02 0.01 -0.04 0.95 0.62 2faqA1 ARG 776 H 0.01 0.69 0.21 -0.55 8.46 8.82 2faqA1 ARG 776 HA 0.07 0.09 0.78 -0.75 4.34 4.52 2faqA1 ARG 776 HB2 0.02 0.04 0.00 -0.04 1.90 1.92 2faqA1 ARG 776 HB3 0.04 -0.07 -0.12 -0.04 1.80 1.60 2faqA1 ARG 776 HG2 0.02 0.07 -0.23 -0.04 1.67 1.49 2faqA1 ARG 776 HG3 0.03 -0.06 -0.23 -0.04 1.67 1.37 2faqA1 ARG 776 HD2 0.05 0.05 -0.59 -0.04 3.22 2.69 2faqA1 ARG 776 HD3 0.03 0.13 -0.13 -0.04 3.22 3.21 2faqA1 ALA 777 H 0.06 0.15 -0.02 -0.55 8.40 8.04 2faqA1 ALA 777 HA 0.02 0.09 0.47 -0.75 4.34 4.17 2faqA1 ALA 777 HB3 0.03 0.00 0.05 -0.04 1.41 1.46 2faqA1 ARG 778 H 0.01 0.63 0.03 -0.55 8.46 8.58 2faqA1 ARG 778 HA 0.01 0.16 0.74 -0.75 4.34 4.50 2faqA1 ARG 778 HB2 0.00 0.11 -0.11 -0.04 1.90 1.86 2faqA1 ARG 778 HB3 0.00 -0.04 0.07 -0.04 1.80 1.80 2faqA1 ARG 778 HG2 0.02 0.13 -0.23 -0.04 1.67 1.55 2faqA1 ARG 778 HG3 0.03 -0.18 -0.68 -0.04 1.67 0.80 2faqA1 ARG 778 HD2 0.02 0.14 -0.14 -0.04 3.22 3.19 2faqA1 ARG 778 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2faqA1 GLU 779 H -0.00 0.16 0.14 -0.55 8.60 8.34 2faqA1 GLU 779 HA -0.01 -0.08 0.42 -0.75 4.29 3.86 2faqA1 GLU 779 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 2faqA1 GLU 779 HB3 -0.02 0.06 0.13 -0.04 1.99 2.11 2faqA1 GLU 779 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 2faqA1 GLU 779 HG3 -0.01 -0.12 0.05 -0.04 2.34 2.22 2faqA1 GLY 780 H -0.01 0.01 0.18 -0.55 8.43 8.06 2faqA1 GLY 780 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2faqA1 GLY 780 HA3 -0.03 0.17 0.52 -0.51 4.01 4.17 2faqA1 LEU 781 H -0.02 0.43 -0.16 -0.55 8.37 8.08 2faqA1 LEU 781 HA -0.02 0.28 0.46 -0.75 4.35 4.32 2faqA1 LEU 781 HB2 -0.06 -0.05 0.03 -0.04 1.64 1.52 2faqA1 LEU 781 HB3 -0.08 0.00 0.21 -0.04 1.64 1.73 2faqA1 LEU 781 HG -0.02 -0.17 -0.07 -0.04 1.64 1.34 2faqA1 LEU 781 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2faqA1 LEU 781 HD23 -0.01 0.07 0.04 -0.04 0.89 0.96 2faqA1 PRO 782 HA 0.00 0.09 0.68 -0.51 4.44 4.70 2faqA1 PRO 782 HB2 -0.00 -0.00 0.15 -0.04 2.28 2.39 2faqA1 PRO 782 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2faqA1 PRO 782 HG2 -0.00 -0.08 0.04 -0.04 2.03 1.95 2faqA1 PRO 782 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2faqA1 PRO 782 HD2 -0.01 0.03 0.05 -0.04 3.68 3.71 2faqA1 PRO 782 HD3 -0.02 0.28 -0.20 -0.04 3.65 3.68 2faqA1 VAL 783 H 0.06 0.53 0.21 -0.55 8.24 8.49 2faqA1 VAL 783 HA 0.02 0.29 0.88 -0.75 4.13 4.57 2faqA1 VAL 783 HB 0.06 -0.11 -0.28 -0.04 2.12 1.75 2faqA1 VAL 783 HG13 0.06 0.04 -0.46 -0.04 0.97 0.56 2faqA1 VAL 783 HG23 -0.05 -0.01 -0.39 -0.04 0.95 0.45 2faqA1 SER 784 H 0.00 0.57 0.08 -0.55 8.46 8.56 2faqA1 SER 784 HA -0.02 0.04 0.26 -0.75 4.49 4.02 2faqA1 SER 784 HB2 -0.00 0.10 -0.09 -0.04 3.95 3.92 2faqA1 SER 784 HB3 -0.04 -0.01 0.10 -0.04 3.93 3.94 2faqA1 VAL 785 H -0.02 0.12 0.16 -0.55 8.24 7.95 2faqA1 VAL 785 HA -0.58 0.22 1.08 -0.75 4.13 4.09 2faqA1 VAL 785 HB 0.06 -0.09 0.09 -0.04 2.12 2.14 2faqA1 VAL 785 HG13 -0.80 0.05 -0.14 -0.04 0.97 0.04 2faqA1 VAL 785 HG23 -0.11 0.04 -0.32 -0.04 0.95 0.52 2faqA1 PRO 786 HA -0.38 0.24 0.67 -0.51 4.44 4.47 2faqA1 PRO 786 HB2 -0.97 -0.06 0.04 -0.04 2.28 1.26 2faqA1 PRO 786 HB3 -2.61 0.06 0.04 -0.04 2.02 -0.54 2faqA1 PRO 786 HG2 -1.53 0.04 0.03 -0.04 2.03 0.54 2faqA1 PRO 786 HG3 -1.91 0.06 0.02 -0.04 2.03 0.15 2faqA1 PRO 786 HD2 -1.38 0.10 0.21 -0.04 3.68 2.56 2faqA1 PRO 786 HD3 -1.22 0.18 0.26 -0.04 3.65 2.83 2faqA1 VAL 787 H 0.08 0.64 0.31 -0.55 8.24 8.73 2faqA1 VAL 787 HA -0.10 0.15 0.83 -0.75 4.13 4.26 2faqA1 VAL 787 HB 0.21 -0.03 -0.01 -0.04 2.12 2.25 2faqA1 VAL 787 HG13 0.20 0.05 -0.24 -0.04 0.97 0.94 2faqA1 VAL 787 HG23 0.18 -0.01 -0.23 -0.04 0.95 0.85 2faqA1 PHE 788 H 0.25 0.13 0.12 -0.55 8.34 8.29 2faqA1 PHE 788 HA 0.15 0.20 0.64 -0.75 4.62 4.85 2faqA1 PHE 788 HB2 0.09 -0.03 0.10 -0.04 3.15 3.27 2faqA1 PHE 788 HB3 0.08 -0.12 0.09 -0.04 3.06 3.07 2faqA1 PHE 788 HD2 0.08 -0.00 0.05 -0.04 7.28 7.37 2faqA1 PHE 788 HE2 0.07 0.09 -0.12 -0.04 7.38 7.37 2faqA1 PHE 788 HZ 0.06 -0.05 -0.41 -0.04 7.32 6.87 2faqA1 ARG 789 H 0.23 0.24 0.22 -0.55 8.46 8.59 2faqA1 ARG 789 HA 0.12 0.12 0.41 -0.75 4.34 4.23 2faqA1 ARG 789 HB2 0.07 0.09 0.16 -0.04 1.90 2.17 2faqA1 ARG 789 HB3 0.09 -0.01 0.11 -0.04 1.80 1.95 2faqA1 ARG 789 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.58 2faqA1 ARG 789 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 2faqA1 ARG 789 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 2faqA1 ARG 789 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.17 2faqA1 GLU 790 H 0.18 0.06 -0.18 -0.55 8.60 8.11 2faqA1 GLU 790 HA 0.07 0.12 0.37 -0.75 4.29 4.09 2faqA1 GLU 790 HB2 0.04 -0.03 -0.00 -0.04 2.09 2.06 2faqA1 GLU 790 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 2faqA1 GLU 790 HG2 -0.02 0.05 0.01 -0.04 2.34 2.35 2faqA1 GLU 790 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2faqA1 GLU 791 H 0.21 0.24 -0.45 -0.55 8.60 8.04 2faqA1 GLU 791 HA 0.12 0.20 0.76 -0.75 4.29 4.61 2faqA1 GLU 791 HB2 0.21 0.02 0.09 -0.04 2.09 2.36 2faqA1 GLU 791 HB3 0.18 0.01 -0.01 -0.04 1.99 2.13 2faqA1 GLU 791 HG2 0.33 -0.09 0.06 -0.04 2.34 2.60 2faqA1 GLU 791 HG3 0.26 0.11 -0.16 -0.04 2.34 2.50 2faqA1 LEU 792 H 0.13 0.38 -0.44 -0.55 8.37 7.89 2faqA1 LEU 792 HA 0.15 0.03 0.32 -0.75 4.35 4.10 2faqA1 LEU 792 HB2 0.10 0.02 0.12 -0.04 1.64 1.84 2faqA1 LEU 792 HB3 0.07 0.06 0.14 -0.04 1.64 1.86 2faqA1 LEU 792 HG 0.01 -0.00 -0.22 -0.04 1.64 1.39 2faqA1 LEU 792 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 2faqA1 LEU 792 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2faqA1 ASP 793 H 0.06 0.19 -0.15 -0.55 8.40 7.96 2faqA1 ASP 793 HA 0.03 0.08 0.35 -0.75 4.63 4.34 2faqA1 ASP 793 HB2 0.04 0.03 -0.01 -0.04 2.71 2.74 2faqA1 ASP 793 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 2faqA1 SER 794 H 0.10 0.20 -0.80 -0.55 8.46 7.42 2faqA1 SER 794 HA 0.07 0.11 0.63 -0.75 4.49 4.55 2faqA1 SER 794 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 2faqA1 SER 794 HB3 0.07 -0.06 -0.00 -0.04 3.93 3.90 2faqA1 LEU 795 H 0.16 0.42 -0.15 -0.55 8.37 8.25 2faqA1 LEU 795 HA 0.02 0.00 0.50 -0.75 4.35 4.12 2faqA1 LEU 795 HB2 0.39 0.12 0.05 -0.04 1.64 2.16 2faqA1 LEU 795 HB3 0.27 -0.14 0.00 -0.04 1.64 1.73 2faqA1 LEU 795 HG 0.21 0.21 0.07 -0.04 1.64 2.08 2faqA1 LEU 795 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.08 2faqA1 LEU 795 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2faqA1 GLN 796 H -0.19 0.02 0.21 -0.55 8.47 7.96 2faqA1 GLN 796 HA -0.01 0.23 0.88 -0.75 4.36 4.70 2faqA1 GLN 796 HB2 -0.28 -0.03 0.01 -0.04 2.15 1.81 2faqA1 GLN 796 HB3 -0.17 -0.01 0.09 -0.04 2.02 1.88 2faqA1 GLN 796 HG2 -0.03 0.14 -0.25 -0.04 2.40 2.23 2faqA1 GLN 796 HG3 -0.13 -0.01 0.02 -0.04 2.39 2.22 2faqA1 GLN 796 HE21 -0.10 -0.02 0.00 -0.04 6.97 6.81 2faqA1 GLN 796 HE22 -0.16 0.00 0.02 -0.04 7.69 7.51 2faqA1 GLY 797 H -0.55 0.13 0.16 -0.55 8.43 7.61 2faqA1 GLY 797 HA2 -2.40 0.16 0.45 -0.51 4.01 1.70 2faqA1 GLY 797 HA3 -0.83 0.08 0.29 -0.51 4.01 3.04 2faqA1 ALA 798 H -0.70 0.29 0.04 -0.55 8.40 7.48 2faqA1 ALA 798 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2faqA1 ALA 798 HB3 0.09 0.04 -0.24 -0.04 1.41 1.26 2faqA1 ASN 799 H -0.28 0.04 -0.45 -0.55 8.53 7.29 2faqA1 ASN 799 HA -0.05 0.23 0.89 -0.75 4.76 5.08 2faqA1 ASN 799 HB2 -0.07 0.04 0.15 -0.04 2.88 2.96 2faqA1 ASN 799 HB3 -0.07 0.22 -0.19 -0.04 2.79 2.71 2faqA1 ASN 799 HD21 -0.11 -0.05 -0.03 -0.04 7.03 6.80 2faqA1 ASN 799 HD22 -0.07 0.06 0.00 -0.04 7.74 7.69 2faqA1 GLN 800 H -0.27 0.25 -0.26 -0.55 8.47 7.64 2faqA1 GLN 800 HA -0.30 0.11 0.39 -0.75 4.36 3.81 2faqA1 GLN 800 HB2 -0.60 0.02 0.09 -0.04 2.15 1.63 2faqA1 GLN 800 HB3 -0.49 -0.10 0.10 -0.04 2.02 1.49 2faqA1 GLN 800 HG2 -0.68 0.07 0.06 -0.04 2.40 1.81 2faqA1 GLN 800 HG3 -1.90 0.04 -0.21 -0.04 2.39 0.27 2faqA1 GLN 800 HE21 -0.71 0.05 -0.02 -0.04 6.97 6.24 2faqA1 GLN 800 HE22 -3.07 0.01 -0.07 -0.04 7.69 4.52 2faqA1 TRP 801 H 0.05 0.11 -0.23 -0.55 7.97 7.35 2faqA1 TRP 801 HA -0.04 0.15 0.88 -0.75 4.62 4.86 2faqA1 TRP 801 HB2 -0.04 0.04 0.02 -0.04 3.23 3.20 2faqA1 TRP 801 HB3 -0.03 0.02 -0.08 -0.04 3.23 3.10 2faqA1 TRP 801 HD1 -0.01 -0.01 -0.08 -0.04 7.22 7.08 2faqA1 TRP 801 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 2faqA1 TRP 801 HE3 -0.04 -0.00 -0.01 -0.04 7.59 7.49 2faqA1 TRP 801 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 2faqA1 TRP 801 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.06 2faqA1 TRP 801 HH2 0.04 -0.00 -0.05 -0.04 7.19 7.14 2faqA1 ASN 802 H 0.17 0.04 0.16 -0.55 8.53 8.35 2faqA1 ASN 802 HA 0.02 0.19 0.90 -0.75 4.76 5.12 2faqA1 ASN 802 HB2 -0.02 0.26 0.14 -0.04 2.88 3.21 2faqA1 ASN 802 HB3 -0.00 0.12 -0.21 -0.04 2.79 2.65 2faqA1 ASN 802 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2faqA1 ASN 802 HD22 -0.01 0.14 -0.12 -0.04 7.74 7.70 2faqA1 LEU 803 H -0.12 0.61 0.26 -0.55 8.37 8.57 2faqA1 LEU 803 HA -0.26 0.08 0.32 -0.75 4.35 3.74 2faqA1 LEU 803 HB2 -1.25 0.02 0.11 -0.04 1.64 0.48 2faqA1 LEU 803 HB3 -0.48 0.13 0.17 -0.04 1.64 1.42 2faqA1 LEU 803 HG -0.10 -0.00 -0.29 -0.04 1.64 1.21 2faqA1 LEU 803 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.65 2faqA1 LEU 803 HD23 -0.08 -0.06 0.07 -0.04 0.89 0.77 2faqA1 ARG 804 H -0.01 0.10 -0.24 -0.55 8.46 7.75 2faqA1 ARG 804 HA 0.09 0.22 0.79 -0.75 4.34 4.69 2faqA1 ARG 804 HB2 0.02 0.00 0.05 -0.04 1.90 1.93 2faqA1 ARG 804 HB3 0.04 0.02 0.06 -0.04 1.80 1.88 2faqA1 ARG 804 HG2 0.05 0.03 -0.00 -0.04 1.67 1.71 2faqA1 ARG 804 HG3 0.01 -0.06 -0.06 -0.04 1.67 1.52 2faqA1 ARG 804 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2faqA1 ARG 804 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 2faqA1 SER 805 H 0.07 0.14 -0.13 -0.55 8.46 7.99 2faqA1 SER 805 HA 0.10 0.19 0.85 -0.75 4.49 4.88 2faqA1 SER 805 HB2 0.20 0.02 0.16 -0.04 3.95 4.29 2faqA1 SER 805 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 2faqA1 LEU 806 H 0.08 0.39 -0.16 -0.55 8.37 8.13 2faqA1 LEU 806 HA -0.10 -0.01 0.38 -0.75 4.35 3.86 2faqA1 LEU 806 HB2 0.03 0.07 0.02 -0.04 1.64 1.71 2faqA1 LEU 806 HB3 -0.00 0.14 0.05 -0.04 1.64 1.79 2faqA1 LEU 806 HG -0.40 -0.06 -0.22 -0.04 1.64 0.92 2faqA1 LEU 806 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 2faqA1 LEU 806 HD23 -0.32 0.02 -0.04 -0.04 0.89 0.50 2faqA1 PRO 807 HA 0.01 0.05 0.40 -0.51 4.44 4.39 2faqA1 PRO 807 HB2 0.07 0.04 0.00 -0.04 2.28 2.35 2faqA1 PRO 807 HB3 0.11 0.02 0.05 -0.04 2.02 2.16 2faqA1 PRO 807 HG2 0.16 0.09 0.05 -0.04 2.03 2.29 2faqA1 PRO 807 HG3 0.27 0.04 0.04 -0.04 2.03 2.34 2faqA1 PRO 807 HD2 0.09 0.21 -0.52 -0.04 3.68 3.41 2faqA1 PRO 807 HD3 0.10 0.21 -0.03 -0.04 3.65 3.89 2faqA1 GLN 808 H 0.05 0.25 -0.32 -0.55 8.47 7.91 2faqA1 GLN 808 HA 0.04 0.03 0.43 -0.75 4.36 4.11 2faqA1 GLN 808 HB2 0.07 -0.01 0.12 -0.04 2.15 2.28 2faqA1 GLN 808 HB3 0.11 0.18 0.16 -0.04 2.02 2.43 2faqA1 GLN 808 HG2 0.11 0.00 -0.17 -0.04 2.40 2.30 2faqA1 GLN 808 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 2faqA1 GLN 808 HE21 0.04 -0.00 0.01 -0.04 6.97 6.97 2faqA1 GLN 808 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 2faqA1 ARG 809 H 0.00 0.42 -0.12 -0.55 8.46 8.21 2faqA1 ARG 809 HA 0.02 0.01 0.42 -0.75 4.34 4.03 2faqA1 ARG 809 HB2 -0.57 -0.04 0.09 -0.04 1.90 1.34 2faqA1 ARG 809 HB3 -0.32 0.18 0.24 -0.04 1.80 1.86 2faqA1 ARG 809 HG2 -0.93 -0.02 -0.03 -0.04 1.67 0.64 2faqA1 ARG 809 HG3 -0.37 0.03 -0.29 -0.04 1.67 0.99 2faqA1 ARG 809 HD2 -0.24 -0.05 0.03 -0.04 3.22 2.92 2faqA1 ARG 809 HD3 -0.98 -0.02 -0.00 -0.04 3.22 2.17 2faqA1 LEU 810 H -0.12 0.61 -0.07 -0.55 8.37 8.24 2faqA1 LEU 810 HA -0.10 0.02 0.41 -0.75 4.35 3.92 2faqA1 LEU 810 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 2faqA1 LEU 810 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.49 2faqA1 LEU 810 HG -0.24 0.15 0.03 -0.04 1.64 1.54 2faqA1 LEU 810 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.49 2faqA1 LEU 810 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.54 2faqA1 ASP 811 H -0.01 0.47 -0.22 -0.55 8.40 8.09 2faqA1 ASP 811 HA 0.00 0.01 0.51 -0.75 4.63 4.40 2faqA1 ASP 811 HB2 0.02 0.08 0.18 -0.04 2.71 2.95 2faqA1 ASP 811 HB3 0.02 -0.04 0.02 -0.04 2.70 2.65 2faqA1 GLU 812 H 0.02 0.57 -0.09 -0.55 8.60 8.55 2faqA1 GLU 812 HA 0.03 0.01 0.43 -0.75 4.29 4.00 2faqA1 GLU 812 HB2 0.06 0.10 0.16 -0.04 2.09 2.37 2faqA1 GLU 812 HB3 0.07 -0.07 0.04 -0.04 1.99 1.98 2faqA1 GLU 812 HG2 0.06 -0.08 0.03 -0.04 2.34 2.32 2faqA1 GLU 812 HG3 0.06 0.41 0.14 -0.04 2.34 2.90 2faqA1 LEU 813 H 0.01 0.44 -0.18 -0.55 8.37 8.09 2faqA1 LEU 813 HA 0.06 -0.01 0.42 -0.75 4.35 4.06 2faqA1 LEU 813 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 2faqA1 LEU 813 HB3 0.06 0.09 0.01 -0.04 1.64 1.75 2faqA1 LEU 813 HG -0.01 0.09 0.05 -0.04 1.64 1.74 2faqA1 LEU 813 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 2faqA1 LEU 813 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 2faqA1 ALA 814 H 0.01 0.41 -0.26 -0.55 8.40 8.01 2faqA1 ALA 814 HA 0.00 -0.00 0.35 -0.75 4.34 3.93 2faqA1 ALA 814 HB3 0.01 0.07 0.03 -0.04 1.41 1.48 2faqA1 GLY 815 H 0.00 0.15 -0.15 -0.55 8.43 7.88 2faqA1 GLY 815 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 2faqA1 GLY 815 HA3 0.02 0.18 0.75 -0.51 4.01 4.46 2faqA1 ASP 816 H 0.06 0.57 -0.51 -0.55 8.40 7.97 2faqA1 ASP 816 HA 0.15 -0.04 0.37 -0.75 4.63 4.35 2faqA1 ASP 816 HB2 0.13 0.15 0.15 -0.04 2.71 3.10 2faqA1 ASP 816 HB3 0.34 -0.10 -0.07 -0.04 2.70 2.82 2faqA1 ASP 817 H 0.20 0.14 0.18 -0.55 8.40 8.37 2faqA1 ASP 817 HA -0.00 0.27 0.93 -0.75 4.63 5.07 2faqA1 ASP 817 HB2 0.04 0.16 -0.03 -0.04 2.71 2.83 2faqA1 ASP 817 HB3 0.09 -0.04 0.18 -0.04 2.70 2.89 2faqA1 PRO 818 HA -1.45 0.02 0.33 -0.51 4.44 2.84 2faqA1 PRO 818 HB2 -0.37 0.04 -0.22 -0.04 2.28 1.69 2faqA1 PRO 818 HB3 -0.56 -0.04 -0.46 -0.04 2.02 0.92 2faqA1 PRO 818 HG2 -0.39 0.27 -0.15 -0.04 2.03 1.72 2faqA1 PRO 818 HG3 -0.90 -0.04 -0.07 -0.04 2.03 0.99 2faqA1 PRO 818 HD2 -0.24 0.10 0.12 -0.04 3.68 3.63 2faqA1 PRO 818 HD3 -0.15 0.38 0.12 -0.04 3.65 3.97 2faqA1 TRP 819 H 0.11 0.13 -0.38 -0.55 7.97 7.29 2faqA1 TRP 819 HA 0.22 0.22 0.83 -0.75 4.62 5.14 2faqA1 TRP 819 HB2 -0.09 0.03 0.02 -0.04 3.23 3.15 2faqA1 TRP 819 HB3 -0.20 -0.01 0.16 -0.04 3.23 3.13 2faqA1 TRP 819 HD1 0.08 0.04 -0.72 -0.04 7.22 6.58 2faqA1 TRP 819 HE1 0.07 0.27 -0.01 -0.04 10.20 10.49 2faqA1 TRP 819 HE3 -0.36 0.01 -0.04 -0.04 7.59 7.16 2faqA1 TRP 819 HZ2 0.02 0.00 -0.51 -0.04 7.44 6.91 2faqA1 TRP 819 HZ3 -0.27 0.02 -0.05 -0.04 7.13 6.79 2faqA1 TRP 819 HH2 -0.06 0.02 -0.13 -0.04 7.19 6.97 2faqA1 ALA 820 H 0.20 0.53 -0.32 -0.55 8.40 8.27 2faqA1 ALA 820 HA 0.12 0.05 0.36 -0.75 4.34 4.11 2faqA1 ALA 820 HB3 0.14 0.01 0.11 -0.04 1.41 1.64 2faqA1 ASP 821 H 0.27 0.12 -0.31 -0.55 8.40 7.94 2faqA1 ASP 821 HA 0.10 0.17 0.67 -0.75 4.63 4.82 2faqA1 ASP 821 HB2 0.33 0.04 -0.02 -0.04 2.71 3.02 2faqA1 ASP 821 HB3 0.16 0.03 0.08 -0.04 2.70 2.93 2faqA1 TYR 822 H -0.06 0.50 -0.38 -0.55 8.29 7.81 2faqA1 TYR 822 HA -1.04 0.07 0.33 -0.75 4.56 3.16 2faqA1 TYR 822 HB2 -1.04 -0.04 0.13 -0.04 3.06 2.07 2faqA1 TYR 822 HB3 -0.31 -0.03 0.15 -0.04 2.98 2.74 2faqA1 TYR 822 HD2 -1.05 -0.03 -0.17 -0.04 7.15 5.86 2faqA1 TYR 822 HE2 -0.32 0.00 -0.09 -0.04 6.85 6.40 2faqA1 ALA 823 H 0.09 0.16 -0.02 -0.55 8.40 8.07 2faqA1 ALA 823 HA 0.07 0.11 0.37 -0.75 4.34 4.13 2faqA1 ALA 823 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 2faqA1 GLY 824 H -0.01 0.07 -0.53 -0.55 8.43 7.42 2faqA1 GLY 824 HA2 -0.01 0.09 0.52 -0.51 4.01 4.10 2faqA1 GLY 824 HA3 0.01 -0.06 0.24 -0.51 4.01 3.68 2faqA1 THR 825 H -0.10 0.47 -0.28 -0.55 8.28 7.82 2faqA1 THR 825 HA -0.02 -0.04 0.51 -0.75 4.39 4.08 2faqA1 THR 825 HB -0.20 0.13 0.16 -0.04 4.32 4.37 2faqA1 THR 825 HG23 -0.04 -0.03 -0.18 -0.04 1.22 0.93 2faqA1 ARG 826 H -0.03 0.18 0.16 -0.55 8.46 8.21 2faqA1 ARG 826 HA -0.05 0.15 0.82 -0.75 4.34 4.51 2faqA1 ARG 826 HB2 -0.02 -0.03 0.18 -0.04 1.90 2.00 2faqA1 ARG 826 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.69 2faqA1 ARG 826 HG2 -0.03 0.17 -0.41 -0.04 1.67 1.37 2faqA1 ARG 826 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 2faqA1 ARG 826 HD2 -0.03 -0.10 -0.01 -0.04 3.22 3.04 2faqA1 ARG 826 HD3 -0.04 0.12 -0.00 -0.04 3.22 3.27 2faqA1 GLN 827 H -0.04 0.28 0.09 -0.55 8.47 8.26 2faqA1 GLN 827 HA -0.02 0.11 0.70 -0.75 4.36 4.39 2faqA1 GLN 827 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 2faqA1 GLN 827 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.94 2faqA1 GLN 827 HG2 -0.06 -0.10 -0.22 -0.04 2.40 1.99 2faqA1 GLN 827 HG3 -0.04 0.12 -0.08 -0.04 2.39 2.35 2faqA1 GLN 827 HE21 -0.09 0.30 0.11 -0.04 6.97 7.25 2faqA1 GLN 827 HE22 -0.10 0.51 0.00 -0.04 7.69 8.07 2faqA1 ARG 828 H -0.01 0.29 0.19 -0.55 8.46 8.38 2faqA1 ARG 828 HA 0.09 0.15 0.80 -0.75 4.34 4.63 2faqA1 ARG 828 HB2 0.14 0.02 0.07 -0.04 1.90 2.08 2faqA1 ARG 828 HB3 0.03 -0.00 -0.15 -0.04 1.80 1.63 2faqA1 ARG 828 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.53 2faqA1 ARG 828 HG3 -0.00 0.04 -0.36 -0.04 1.67 1.31 2faqA1 ARG 828 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2faqA1 ARG 828 HD3 -0.06 0.03 -0.06 -0.04 3.22 3.09 2faqA1 ILE 829 H 0.05 0.14 0.11 -0.55 8.25 8.00 2faqA1 ILE 829 HA -0.45 0.09 0.51 -0.75 4.18 3.56 2faqA1 ILE 829 HB -0.28 -0.03 0.10 -0.04 1.89 1.64 2faqA1 ILE 829 HG12 -1.58 0.06 -0.03 -0.04 1.49 -0.11 2faqA1 ILE 829 HG13 -0.84 -0.03 0.01 -0.04 1.21 0.32 2faqA1 ILE 829 HG23 -0.65 0.01 -0.13 -0.04 0.93 0.12 2faqA1 ILE 829 HD13 -0.69 0.01 -0.07 -0.04 0.88 0.09 2faqA1 SER 830 H -0.13 0.16 0.24 -0.55 8.46 8.19 2faqA1 SER 830 HA -0.04 0.25 0.93 -0.75 4.49 4.88 2faqA1 SER 830 HB2 -0.03 0.20 0.03 -0.04 3.95 4.10 2faqA1 SER 830 HB3 -0.02 -0.09 0.11 -0.04 3.93 3.90 2faqA1 ALA 831 H -0.02 0.21 0.18 -0.55 8.40 8.22 2faqA1 ALA 831 HA -0.01 0.11 0.43 -0.75 4.34 4.12 2faqA1 ALA 831 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2faqA1 ALA 832 H -0.01 0.08 -0.11 -0.55 8.40 7.81 2faqA1 ALA 832 HA -0.00 0.08 0.39 -0.75 4.34 4.06 2faqA1 ALA 832 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2faqA1 MET 833 H 0.01 0.02 -0.31 -0.55 8.47 7.64 2faqA1 MET 833 HA 0.04 0.13 0.43 -0.75 4.52 4.37 2faqA1 MET 833 HB2 0.07 0.08 0.17 -0.04 2.15 2.43 2faqA1 MET 833 HB3 0.28 0.04 0.03 -0.04 2.03 2.35 2faqA1 MET 833 HG2 0.04 0.24 0.11 -0.04 2.63 2.99 2faqA1 MET 833 HG3 -0.00 -0.21 0.17 -0.04 2.56 2.47 2faqA1 MET 833 HE3 0.19 0.01 -0.12 -0.04 2.10 2.13 2faqA1 ARG 834 H 0.04 0.37 -0.14 -0.55 8.46 8.18 2faqA1 ARG 834 HA 0.06 0.05 0.34 -0.75 4.34 4.04 2faqA1 ARG 834 HB2 0.02 0.08 0.13 -0.04 1.90 2.08 2faqA1 ARG 834 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 2faqA1 ARG 834 HG2 0.15 0.00 -0.01 -0.04 1.67 1.77 2faqA1 ARG 834 HG3 0.03 0.06 -0.02 -0.04 1.67 1.70 2faqA1 ARG 834 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2faqA1 ARG 834 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2faqA1 ARG 835 H 0.00 0.36 -0.29 -0.55 8.46 7.98 2faqA1 ARG 835 HA -0.01 0.01 0.41 -0.75 4.34 3.99 2faqA1 ARG 835 HB2 -0.01 0.14 0.19 -0.04 1.90 2.18 2faqA1 ARG 835 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2faqA1 ARG 835 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.62 2faqA1 ARG 835 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 2faqA1 ARG 835 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2faqA1 ARG 835 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2faqA1 GLN 836 H -0.03 0.44 -0.16 -0.55 8.47 8.18 2faqA1 GLN 836 HA -0.05 -0.00 0.38 -0.75 4.36 3.94 2faqA1 GLN 836 HB2 -0.08 0.11 0.07 -0.04 2.15 2.21 2faqA1 GLN 836 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 2faqA1 GLN 836 HG2 -0.03 -0.08 0.01 -0.04 2.40 2.26 2faqA1 GLN 836 HG3 -0.02 0.25 0.10 -0.04 2.39 2.67 2faqA1 GLN 836 HE21 -0.00 0.12 -0.01 -0.04 6.97 7.03 2faqA1 GLN 836 HE22 -0.01 -0.06 -0.35 -0.04 7.69 7.23 2faqA1 LEU 837 H -0.10 0.27 -0.63 -0.55 8.37 7.36 2faqA1 LEU 837 HA -0.43 0.16 0.63 -0.75 4.35 3.96 2faqA1 LEU 837 HB2 -0.14 0.03 0.03 -0.04 1.64 1.52 2faqA1 LEU 837 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.33 2faqA1 LEU 837 HG -0.24 0.09 -0.17 -0.04 1.64 1.29 2faqA1 LEU 837 HD13 -0.45 -0.05 -0.16 -0.04 0.93 0.23 2faqA1 LEU 837 HD23 -0.52 0.02 -0.13 -0.04 0.89 0.21