============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 28.663 49.896 43.224 -99.200 -91.000 PHE 28 1.000 24.710 49.465 18.075 -99.200 -91.000 HIS 80 0.900 27.677 45.804 9.547 -99.200 -91.000 PHE 101 1.000 15.510 40.677 8.390 -99.200 -91.000 PHE 108 1.000 19.659 43.407 -1.942 -99.200 -91.000 TYR 123 0.840 12.915 46.266 -16.559 -99.200 -91.000 PHE 132 1.000 9.209 36.346 -7.803 -99.200 -91.000 PHE 142 1.000 10.590 35.021 10.146 -99.200 -91.000 PHE 146 1.000 12.881 38.505 13.084 -99.200 -91.000 TRP 160 1.040 8.572 42.609 2.941 -99.200 -91.000 TRP6 160 1.020 10.221 41.042 2.309 -99.200 -91.000 HIS 168 0.900 7.867 40.043 -11.047 -99.200 -91.000 PHE 169 1.000 2.791 38.447 -10.440 -99.200 -91.000 PHE 201 1.000 2.977 34.506 -1.639 -99.200 -91.000 TYR 203 0.840 -2.208 33.244 -3.918 -99.200 -91.000 PHE 208 1.000 0.365 40.144 -14.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2sA1 ASP 525 HA -0.01 -0.02 0.13 -0.75 4.63 3.98 2d2sA1 ASP 525 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 2d2sA1 ASP 525 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 2d2sA1 MET 526 H -0.01 0.18 0.10 -0.55 8.47 8.19 2d2sA1 MET 526 HA -0.02 0.13 0.87 -0.75 4.52 4.75 2d2sA1 MET 526 HB2 -0.02 0.06 -0.19 -0.04 2.15 1.95 2d2sA1 MET 526 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.98 2d2sA1 MET 526 HG2 -0.03 -0.02 -0.07 -0.04 2.63 2.47 2d2sA1 MET 526 HG3 -0.02 0.15 -0.13 -0.04 2.56 2.52 2d2sA1 MET 526 HE3 -0.09 -0.01 -0.04 -0.04 2.10 1.92 2d2sA1 SER 527 H -0.02 0.10 0.12 -0.55 8.46 8.12 2d2sA1 SER 527 HA -0.00 0.27 0.83 -0.75 4.49 4.83 2d2sA1 SER 527 HB2 -0.00 0.01 0.18 -0.04 3.95 4.11 2d2sA1 SER 527 HB3 -0.01 0.12 0.05 -0.04 3.93 4.05 2d2sA1 SER 528 H 0.00 0.19 0.19 -0.55 8.46 8.29 2d2sA1 SER 528 HA 0.01 0.19 0.50 -0.75 4.49 4.44 2d2sA1 SER 528 HB2 0.02 0.07 0.09 -0.04 3.95 4.08 2d2sA1 SER 528 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 2d2sA1 THR 529 H 0.00 0.12 0.06 -0.55 8.28 7.92 2d2sA1 THR 529 HA 0.02 0.14 0.55 -0.75 4.39 4.35 2d2sA1 THR 529 HB 0.01 0.07 0.01 -0.04 4.32 4.37 2d2sA1 THR 529 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 2d2sA1 ALA 530 H -0.01 0.06 -0.20 -0.55 8.40 7.71 2d2sA1 ALA 530 HA -0.02 0.05 0.34 -0.75 4.34 3.96 2d2sA1 ALA 530 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 2d2sA1 GLN 531 H -0.01 0.13 -0.90 -0.55 8.47 7.14 2d2sA1 GLN 531 HA -0.12 0.05 0.40 -0.75 4.36 3.94 2d2sA1 GLN 531 HB2 -0.01 0.09 0.14 -0.04 2.15 2.33 2d2sA1 GLN 531 HB3 0.03 0.21 0.25 -0.04 2.02 2.47 2d2sA1 GLN 531 HG2 0.09 -0.00 0.00 -0.04 2.40 2.45 2d2sA1 GLN 531 HG3 0.09 -0.03 -0.19 -0.04 2.39 2.22 2d2sA1 GLN 531 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2d2sA1 GLN 531 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2d2sA1 ARG 532 H 0.04 0.36 0.09 -0.55 8.46 8.40 2d2sA1 ARG 532 HA 0.22 0.01 0.38 -0.75 4.34 4.20 2d2sA1 ARG 532 HB2 0.05 0.03 0.25 -0.04 1.90 2.19 2d2sA1 ARG 532 HB3 0.05 0.02 0.01 -0.04 1.80 1.84 2d2sA1 ARG 532 HG2 0.09 -0.00 0.07 -0.04 1.67 1.78 2d2sA1 ARG 532 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 2d2sA1 ARG 532 HD2 0.06 0.02 -0.04 -0.04 3.22 3.22 2d2sA1 ARG 532 HD3 0.13 -0.05 0.06 -0.04 3.22 3.31 2d2sA1 LEU 533 H 0.01 0.87 -0.09 -0.55 8.37 8.61 2d2sA1 LEU 533 HA 0.02 -0.01 0.30 -0.75 4.35 3.92 2d2sA1 LEU 533 HB2 -0.01 0.01 0.08 -0.04 1.64 1.67 2d2sA1 LEU 533 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.47 2d2sA1 LEU 533 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2d2sA1 LEU 533 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2d2sA1 LEU 533 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2d2sA1 LYS 534 H -0.08 0.62 -0.14 -0.55 8.42 8.26 2d2sA1 LYS 534 HA -0.06 -0.03 0.40 -0.75 4.32 3.87 2d2sA1 LYS 534 HB2 -0.15 0.18 0.23 -0.04 1.87 2.09 2d2sA1 LYS 534 HB3 -0.34 0.04 0.09 -0.04 1.79 1.53 2d2sA1 LYS 534 HG2 -0.14 -0.03 0.00 -0.04 1.46 1.25 2d2sA1 LYS 534 HG3 -0.08 -0.05 0.09 -0.04 1.46 1.38 2d2sA1 LYS 534 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 2d2sA1 LYS 534 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 2d2sA1 LYS 534 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2d2sA1 LYS 534 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2d2sA1 PHE 535 H -0.10 0.52 -0.20 -0.55 8.34 8.01 2d2sA1 PHE 535 HA -0.00 -0.01 0.46 -0.75 4.62 4.32 2d2sA1 PHE 535 HB2 -0.00 0.22 0.18 -0.04 3.15 3.51 2d2sA1 PHE 535 HB3 -0.00 -0.07 0.01 -0.04 3.06 2.96 2d2sA1 PHE 535 HD2 -0.00 -0.03 -0.01 -0.04 7.28 7.19 2d2sA1 PHE 535 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2d2sA1 PHE 535 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2d2sA1 LEU 536 H 0.10 0.54 -0.07 -0.55 8.37 8.40 2d2sA1 LEU 536 HA 0.07 -0.01 0.47 -0.75 4.35 4.12 2d2sA1 LEU 536 HB2 0.03 0.14 0.14 -0.04 1.64 1.91 2d2sA1 LEU 536 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 2d2sA1 LEU 536 HG 0.06 0.08 -0.10 -0.04 1.64 1.63 2d2sA1 LEU 536 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 2d2sA1 LEU 536 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.82 2d2sA1 ASP 537 H 0.03 0.49 -0.23 -0.55 8.40 8.14 2d2sA1 ASP 537 HA 0.02 -0.00 0.42 -0.75 4.63 4.30 2d2sA1 ASP 537 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 2d2sA1 ASP 537 HB3 -0.01 0.20 0.16 -0.04 2.70 3.01 2d2sA1 GLU 538 H 0.06 0.35 -0.24 -0.55 8.60 8.23 2d2sA1 GLU 538 HA 0.04 0.01 0.44 -0.75 4.29 4.02 2d2sA1 GLU 538 HB2 0.16 0.11 0.20 -0.04 2.09 2.53 2d2sA1 GLU 538 HB3 0.10 -0.06 0.07 -0.04 1.99 2.05 2d2sA1 GLU 538 HG2 0.02 0.08 0.08 -0.04 2.34 2.49 2d2sA1 GLU 538 HG3 0.16 -0.09 0.08 -0.04 2.34 2.45 2d2sA1 GLY 539 H 0.08 0.82 0.04 -0.55 8.43 8.82 2d2sA1 GLY 539 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2d2sA1 GLY 539 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 2d2sA1 VAL 540 H 0.03 0.66 -0.15 -0.55 8.24 8.23 2d2sA1 VAL 540 HA 0.02 -0.02 0.36 -0.75 4.13 3.74 2d2sA1 VAL 540 HB 0.02 0.15 0.17 -0.04 2.12 2.41 2d2sA1 VAL 540 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2d2sA1 VAL 540 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.88 2d2sA1 GLU 541 H 0.02 0.45 -0.12 -0.55 8.60 8.41 2d2sA1 GLU 541 HA 0.01 -0.02 0.39 -0.75 4.29 3.91 2d2sA1 GLU 541 HB2 0.01 0.19 0.21 -0.04 2.09 2.47 2d2sA1 GLU 541 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.89 2d2sA1 GLU 541 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2d2sA1 GLU 541 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 2d2sA1 GLU 542 H 0.02 0.59 -0.24 -0.55 8.60 8.43 2d2sA1 GLU 542 HA 0.00 -0.02 0.52 -0.75 4.29 4.03 2d2sA1 GLU 542 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2d2sA1 GLU 542 HB3 0.01 0.28 0.17 -0.04 1.99 2.40 2d2sA1 GLU 542 HG2 -0.01 -0.08 -0.31 -0.04 2.34 1.91 2d2sA1 GLU 542 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2d2sA1 ILE 543 H 0.01 0.63 -0.16 -0.55 8.25 8.18 2d2sA1 ILE 543 HA -0.00 -0.06 0.36 -0.75 4.18 3.72 2d2sA1 ILE 543 HB 0.01 0.36 0.20 -0.04 1.89 2.41 2d2sA1 ILE 543 HG12 0.01 -0.02 0.10 -0.04 1.49 1.54 2d2sA1 ILE 543 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 2d2sA1 ILE 543 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 2d2sA1 ILE 543 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.81 2d2sA1 ASP 544 H 0.00 0.44 -0.55 -0.55 8.40 7.75 2d2sA1 ASP 544 HA 0.00 0.07 0.51 -0.75 4.63 4.45 2d2sA1 ASP 544 HB2 0.00 0.23 0.17 -0.04 2.71 3.07 2d2sA1 ASP 544 HB3 0.00 -0.04 0.04 -0.04 2.70 2.65 2d2sA1 ILE 545 H -0.01 0.37 -0.01 -0.55 8.25 8.06 2d2sA1 ILE 545 HA -0.02 0.07 0.50 -0.75 4.18 3.97 2d2sA1 ILE 545 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2d2sA1 ILE 545 HG12 -0.01 0.11 0.33 -0.04 1.49 1.87 2d2sA1 ILE 545 HG13 -0.00 -0.03 0.07 -0.04 1.21 1.20 2d2sA1 ILE 545 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.91 2d2sA1 ILE 545 HD13 -0.00 -0.05 -0.00 -0.04 0.88 0.78 2d2sA1 GLU 546 H -0.03 0.60 -0.06 -0.55 8.60 8.57 2d2sA1 GLU 546 HA -0.06 0.03 0.41 -0.75 4.29 3.91 2d2sA1 GLU 546 HB2 -0.03 0.07 0.04 -0.04 2.09 2.14 2d2sA1 GLU 546 HB3 -0.05 0.01 -0.09 -0.04 1.99 1.82 2d2sA1 GLU 546 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 2d2sA1 GLU 546 HG3 -0.02 -0.02 -0.13 -0.04 2.34 2.13 2d2sA1 LEU 547 H -0.04 0.52 -0.25 -0.55 8.37 8.04 2d2sA1 LEU 547 HA -0.20 -0.03 0.33 -0.75 4.35 3.70 2d2sA1 LEU 547 HB2 -0.01 0.17 0.16 -0.04 1.64 1.91 2d2sA1 LEU 547 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.53 2d2sA1 LEU 547 HG 0.03 0.05 0.02 -0.04 1.64 1.70 2d2sA1 LEU 547 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.82 2d2sA1 LEU 547 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 2d2sA1 ALA 548 H -0.05 0.28 -0.49 -0.55 8.40 7.60 2d2sA1 ALA 548 HA -0.03 0.01 0.39 -0.75 4.34 3.96 2d2sA1 ALA 548 HB3 -0.03 0.11 0.21 -0.04 1.41 1.65 2d2sA1 ARG 549 H -0.07 0.55 -0.02 -0.55 8.46 8.37 2d2sA1 ARG 549 HA -0.06 0.10 0.44 -0.75 4.34 4.06 2d2sA1 ARG 549 HB2 -0.06 -0.05 0.18 -0.04 1.90 1.93 2d2sA1 ARG 549 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.79 2d2sA1 ARG 549 HG2 -0.05 0.09 0.10 -0.04 1.67 1.77 2d2sA1 ARG 549 HG3 -0.07 0.04 0.12 -0.04 1.67 1.72 2d2sA1 ARG 549 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2d2sA1 ARG 549 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.14 2d2sA1 LEU 550 H -0.21 0.41 -1.15 -0.55 8.37 6.87 2d2sA1 LEU 550 HA -0.69 0.11 0.23 -0.75 4.35 3.24 2d2sA1 LEU 550 HB2 -0.12 0.13 0.02 -0.04 1.64 1.64 2d2sA1 LEU 550 HB3 -0.18 -0.12 0.22 -0.04 1.64 1.52 2d2sA1 LEU 550 HG -0.07 0.11 -0.13 -0.04 1.64 1.50 2d2sA1 LEU 550 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2d2sA1 LEU 550 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2d2sA1 ARG 551 H -0.27 0.74 -0.17 -0.55 8.46 8.21 2d2sA1 ARG 551 HA -0.14 0.10 0.72 -0.75 4.34 4.28 2d2sA1 ARG 551 HB2 -0.10 -0.06 0.18 -0.04 1.90 1.88 2d2sA1 ARG 551 HB3 -0.06 -0.13 0.10 -0.04 1.80 1.66 2d2sA1 ARG 551 HG2 -0.12 0.16 -0.27 -0.04 1.67 1.41 2d2sA1 ARG 551 HG3 -0.08 -0.02 0.00 -0.04 1.67 1.54 2d2sA1 ARG 551 HD2 -0.04 -0.10 0.00 -0.04 3.22 3.05 2d2sA1 ARG 551 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.13 2d2sA1 PHE 552 H -0.19 0.41 -0.06 -0.55 8.34 7.95 2d2sA1 PHE 552 HA -0.00 0.10 0.35 -0.75 4.62 4.31 2d2sA1 PHE 552 HB2 0.00 -0.02 0.06 -0.04 3.15 3.16 2d2sA1 PHE 552 HB3 -0.00 0.03 0.01 -0.04 3.06 3.05 2d2sA1 PHE 552 HD2 0.01 -0.02 0.01 -0.04 7.28 7.25 2d2sA1 PHE 552 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2d2sA1 PHE 552 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 2d2sA1 GLU 553 H 0.09 0.12 -0.11 -0.55 8.60 8.16 2d2sA1 GLU 553 HA 0.05 0.11 0.43 -0.75 4.29 4.12 2d2sA1 GLU 553 HB2 0.04 0.04 0.09 -0.04 2.09 2.21 2d2sA1 GLU 553 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2d2sA1 GLU 553 HG2 0.00 -0.00 -0.28 -0.04 2.34 2.02 2d2sA1 GLU 553 HG3 0.00 0.02 -0.00 -0.04 2.34 2.33 2d2sA1 SER 554 H -0.00 0.09 -0.23 -0.55 8.46 7.77 2d2sA1 SER 554 HA -0.00 0.03 0.30 -0.75 4.49 4.06 2d2sA1 SER 554 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.94 2d2sA1 SER 554 HB3 -0.03 0.14 0.05 -0.04 3.93 4.05 2d2sA1 ALA 555 H 0.00 0.50 -0.32 -0.55 8.40 8.03 2d2sA1 ALA 555 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2d2sA1 ALA 555 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 2d2sA1 VAL 556 H 0.05 0.56 -0.06 -0.55 8.24 8.25 2d2sA1 VAL 556 HA 0.02 0.01 0.36 -0.75 4.13 3.78 2d2sA1 VAL 556 HB 0.02 0.03 0.15 -0.04 2.12 2.28 2d2sA1 VAL 556 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.66 2d2sA1 VAL 556 HG23 0.04 0.05 0.04 -0.04 0.95 1.03 2d2sA1 GLU 557 H 0.01 0.64 -0.07 -0.55 8.60 8.63 2d2sA1 GLU 557 HA -0.00 0.00 0.34 -0.75 4.29 3.88 2d2sA1 GLU 557 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 2d2sA1 GLU 557 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 2d2sA1 GLU 557 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 2d2sA1 GLU 557 HG3 -0.00 0.12 -0.02 -0.04 2.34 2.40 2d2sA1 THR 558 H 0.00 0.81 -0.07 -0.55 8.28 8.47 2d2sA1 THR 558 HA -0.00 -0.02 0.45 -0.75 4.39 4.06 2d2sA1 THR 558 HB 0.00 0.08 0.12 -0.04 4.32 4.49 2d2sA1 THR 558 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 2d2sA1 LEU 559 H 0.01 0.64 -0.01 -0.55 8.37 8.46 2d2sA1 LEU 559 HA 0.01 -0.07 0.31 -0.75 4.35 3.84 2d2sA1 LEU 559 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2d2sA1 LEU 559 HB3 0.01 0.15 0.16 -0.04 1.64 1.92 2d2sA1 LEU 559 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 2d2sA1 LEU 559 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2d2sA1 LEU 559 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2d2sA1 LEU 560 H 0.00 0.66 -0.16 -0.55 8.37 8.33 2d2sA1 LEU 560 HA 0.00 0.04 0.54 -0.75 4.35 4.18 2d2sA1 LEU 560 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 2d2sA1 LEU 560 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 2d2sA1 LEU 560 HG 0.00 0.15 0.01 -0.04 1.64 1.76 2d2sA1 LEU 560 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2d2sA1 LEU 560 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2d2sA1 ASP 561 H 0.00 0.57 -0.12 -0.55 8.40 8.31 2d2sA1 ASP 561 HA -0.00 -0.00 0.56 -0.75 4.63 4.43 2d2sA1 ASP 561 HB2 -0.00 0.16 0.22 -0.04 2.71 3.04 2d2sA1 ASP 561 HB3 -0.00 0.03 0.22 -0.04 2.70 2.91 2d2sA1 ILE 562 H 0.01 0.69 0.07 -0.55 8.25 8.47 2d2sA1 ILE 562 HA 0.02 -0.03 0.36 -0.75 4.18 3.77 2d2sA1 ILE 562 HB 0.01 0.13 0.06 -0.04 1.89 2.05 2d2sA1 ILE 562 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 2d2sA1 ILE 562 HG13 0.01 0.11 0.02 -0.04 1.21 1.31 2d2sA1 ILE 562 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2d2sA1 ILE 562 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 2d2sA1 GLU 563 H 0.01 0.36 -0.50 -0.55 8.60 7.93 2d2sA1 GLU 563 HA 0.01 0.03 0.70 -0.75 4.29 4.28 2d2sA1 GLU 563 HB2 0.01 0.11 0.14 -0.04 2.09 2.30 2d2sA1 GLU 563 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2d2sA1 GLU 563 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.19 2d2sA1 GLU 563 HG3 0.01 0.26 0.09 -0.04 2.34 2.65 2d2sA1 SER 564 H 0.00 0.75 0.15 -0.55 8.46 8.82 2d2sA1 SER 564 HA 0.00 0.08 0.65 -0.75 4.49 4.47 2d2sA1 SER 564 HB2 0.00 0.17 0.22 -0.04 3.95 4.30 2d2sA1 SER 564 HB3 0.00 -0.04 0.09 -0.04 3.93 3.93 2d2sA1 GLN 565 H 0.01 0.68 -0.09 -0.55 8.47 8.51 2d2sA1 GLN 565 HA 0.01 0.02 0.44 -0.75 4.36 4.08 2d2sA1 GLN 565 HB2 0.01 0.22 0.13 -0.04 2.15 2.47 2d2sA1 GLN 565 HB3 0.01 0.07 0.05 -0.04 2.02 2.12 2d2sA1 GLN 565 HG2 0.02 -0.04 -0.11 -0.04 2.40 2.23 2d2sA1 GLN 565 HG3 0.01 -0.05 0.03 -0.04 2.39 2.35 2d2sA1 GLN 565 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 2d2sA1 GLN 565 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.60 2d2sA1 LEU 566 H 0.01 0.41 -0.27 -0.55 8.37 7.97 2d2sA1 LEU 566 HA 0.01 -0.07 0.34 -0.75 4.35 3.88 2d2sA1 LEU 566 HB2 0.01 0.34 0.24 -0.04 1.64 2.20 2d2sA1 LEU 566 HB3 0.01 0.05 0.11 -0.04 1.64 1.76 2d2sA1 LEU 566 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 2d2sA1 LEU 566 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2d2sA1 LEU 566 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2d2sA1 GLU 567 H 0.01 0.31 -0.81 -0.55 8.60 7.56 2d2sA1 GLU 567 HA 0.01 0.03 0.54 -0.75 4.29 4.12 2d2sA1 GLU 567 HB2 0.00 0.15 0.13 -0.04 2.09 2.33 2d2sA1 GLU 567 HB3 0.00 0.14 0.11 -0.04 1.99 2.20 2d2sA1 GLU 567 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.22 2d2sA1 GLU 567 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 2d2sA1 ASP 568 H 0.01 0.34 -0.07 -0.55 8.40 8.13 2d2sA1 ASP 568 HA 0.00 0.06 0.48 -0.75 4.63 4.42 2d2sA1 ASP 568 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 2d2sA1 ASP 568 HB3 0.01 -0.05 0.02 -0.04 2.70 2.63 2d2sA1 LEU 569 H 0.01 0.27 -0.16 -0.55 8.37 7.94 2d2sA1 LEU 569 HA 0.01 0.03 0.34 -0.75 4.35 3.98 2d2sA1 LEU 569 HB2 0.01 0.06 -0.08 -0.04 1.64 1.60 2d2sA1 LEU 569 HB3 0.01 -0.10 0.04 -0.04 1.64 1.55 2d2sA1 LEU 569 HG 0.01 0.21 0.03 -0.04 1.64 1.85 2d2sA1 LEU 569 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2d2sA1 LEU 569 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2d2sA1 SER 570 H 0.01 0.24 -0.86 -0.55 8.46 7.29 2d2sA1 SER 570 HA 0.00 0.11 0.77 -0.75 4.49 4.62 2d2sA1 SER 570 HB2 0.00 -0.07 0.09 -0.04 3.95 3.94 2d2sA1 SER 570 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.88 2d2sA1 LEU 578 HA 0.00 0.01 0.33 -0.75 4.35 3.94 2d2sA1 LEU 578 HB2 0.00 0.07 0.08 -0.04 1.64 1.75 2d2sA1 LEU 578 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2d2sA1 LEU 578 HG 0.00 -0.09 -0.04 -0.04 1.64 1.47 2d2sA1 LEU 578 HD13 0.00 0.02 0.12 -0.04 0.93 1.02 2d2sA1 LEU 578 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2d2sA1 MET 579 H -0.00 0.26 0.12 -0.55 8.47 8.30 2d2sA1 MET 579 HA -0.00 0.07 0.41 -0.75 4.52 4.25 2d2sA1 MET 579 HB2 -0.00 -0.06 0.19 -0.04 2.15 2.23 2d2sA1 MET 579 HB3 -0.00 0.04 -0.00 -0.04 2.03 2.02 2d2sA1 MET 579 HG2 -0.00 -0.00 0.09 -0.04 2.63 2.68 2d2sA1 MET 579 HG3 -0.00 0.03 0.08 -0.04 2.56 2.62 2d2sA1 MET 579 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 2d2sA1 LEU 580 H -0.00 0.14 -0.09 -0.55 8.37 7.87 2d2sA1 LEU 580 HA -0.00 0.09 0.33 -0.75 4.35 4.01 2d2sA1 LEU 580 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2d2sA1 LEU 580 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.60 2d2sA1 LEU 580 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 2d2sA1 LEU 580 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2d2sA1 LEU 580 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2d2sA1 LEU 581 H -0.00 0.09 -0.39 -0.55 8.37 7.52 2d2sA1 LEU 581 HA 0.00 0.02 0.34 -0.75 4.35 3.96 2d2sA1 LEU 581 HB2 0.00 -0.02 0.05 -0.04 1.64 1.64 2d2sA1 LEU 581 HB3 0.00 0.07 0.18 -0.04 1.64 1.85 2d2sA1 LEU 581 HG 0.01 -0.03 -0.12 -0.04 1.64 1.45 2d2sA1 LEU 581 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2d2sA1 LEU 581 HD23 0.00 0.05 -0.12 -0.04 0.89 0.79 2d2sA1 ASN 582 H 0.00 0.66 0.09 -0.55 8.53 8.73 2d2sA1 ASN 582 HA 0.00 -0.01 0.37 -0.75 4.76 4.37 2d2sA1 ASN 582 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 2d2sA1 ASN 582 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 2d2sA1 ASN 582 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 2d2sA1 ASN 582 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 2d2sA1 LEU 583 H 0.00 0.39 -0.59 -0.55 8.37 7.62 2d2sA1 LEU 583 HA 0.00 0.01 0.46 -0.75 4.35 4.06 2d2sA1 LEU 583 HB2 -0.00 0.24 0.15 -0.04 1.64 1.99 2d2sA1 LEU 583 HB3 -0.00 0.07 0.09 -0.04 1.64 1.76 2d2sA1 LEU 583 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 2d2sA1 LEU 583 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2d2sA1 LEU 583 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2d2sA1 ILE 584 H 0.00 0.62 0.11 -0.55 8.25 8.43 2d2sA1 ILE 584 HA 0.01 0.02 0.54 -0.75 4.18 3.99 2d2sA1 ILE 584 HB 0.01 0.08 0.12 -0.04 1.89 2.06 2d2sA1 ILE 584 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 2d2sA1 ILE 584 HG13 0.00 0.32 0.09 -0.04 1.21 1.58 2d2sA1 ILE 584 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2d2sA1 ILE 584 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.72 2d2sA1 SER 585 H 0.01 0.79 0.00 -0.55 8.46 8.71 2d2sA1 SER 585 HA 0.01 0.02 0.39 -0.75 4.49 4.15 2d2sA1 SER 585 HB2 0.01 0.07 -0.00 -0.04 3.95 3.98 2d2sA1 SER 585 HB3 0.01 0.12 0.10 -0.04 3.93 4.11 2d2sA1 LEU 586 H 0.00 0.47 -0.32 -0.55 8.37 7.98 2d2sA1 LEU 586 HA 0.01 0.02 0.48 -0.75 4.35 4.10 2d2sA1 LEU 586 HB2 0.00 0.19 0.14 -0.04 1.64 1.93 2d2sA1 LEU 586 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 2d2sA1 LEU 586 HG 0.00 0.26 0.11 -0.04 1.64 1.97 2d2sA1 LEU 586 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2d2sA1 LEU 586 HD23 0.00 -0.03 0.01 -0.04 0.89 0.84 2d2sA1 LYS 587 H 0.01 0.32 -0.27 -0.55 8.42 7.92 2d2sA1 LYS 587 HA 0.01 0.03 0.50 -0.75 4.32 4.10 2d2sA1 LYS 587 HB2 0.01 0.15 0.20 -0.04 1.87 2.18 2d2sA1 LYS 587 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2d2sA1 LYS 587 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 2d2sA1 LYS 587 HG3 0.00 0.28 0.18 -0.04 1.46 1.89 2d2sA1 LYS 587 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2d2sA1 LYS 587 HD3 0.00 -0.03 0.06 -0.04 1.68 1.68 2d2sA1 LYS 587 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2d2sA1 LYS 587 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2d2sA1 ILE 588 H 0.01 0.46 -0.25 -0.55 8.25 7.92 2d2sA1 ILE 588 HA 0.01 -0.00 0.38 -0.75 4.18 3.81 2d2sA1 ILE 588 HB 0.01 0.16 0.13 -0.04 1.89 2.15 2d2sA1 ILE 588 HG12 0.01 -0.08 -0.02 -0.04 1.49 1.36 2d2sA1 ILE 588 HG13 0.01 0.41 0.09 -0.04 1.21 1.68 2d2sA1 ILE 588 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2d2sA1 ILE 588 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 2d2sA1 GLU 589 H 0.01 0.45 -0.09 -0.55 8.60 8.42 2d2sA1 GLU 589 HA 0.01 0.02 0.38 -0.75 4.29 3.95 2d2sA1 GLU 589 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 2d2sA1 GLU 589 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2d2sA1 GLU 589 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 2d2sA1 GLU 589 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2d2sA1 GLN 590 H 0.01 0.43 -0.32 -0.55 8.47 8.04 2d2sA1 GLN 590 HA 0.01 -0.02 0.35 -0.75 4.36 3.95 2d2sA1 GLN 590 HB2 0.01 0.16 0.24 -0.04 2.15 2.52 2d2sA1 GLN 590 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2d2sA1 GLN 590 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 2d2sA1 GLN 590 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2d2sA1 GLN 590 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2d2sA1 GLN 590 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2d2sA1 ARG 591 H 0.01 0.58 -0.01 -0.55 8.46 8.49 2d2sA1 ARG 591 HA 0.02 -0.03 0.38 -0.75 4.34 3.95 2d2sA1 ARG 591 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2d2sA1 ARG 591 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 2d2sA1 ARG 591 HG2 0.01 0.10 -0.01 -0.04 1.67 1.73 2d2sA1 ARG 591 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.55 2d2sA1 ARG 591 HD2 0.01 -0.10 -0.02 -0.04 3.22 3.07 2d2sA1 ARG 591 HD3 0.01 0.13 -0.00 -0.04 3.22 3.32 2d2sA1 ARG 592 H 0.01 1.09 -0.04 -0.55 8.46 8.97 2d2sA1 ARG 592 HA 0.02 -0.04 0.35 -0.75 4.34 3.91 2d2sA1 ARG 592 HB2 0.01 -0.00 0.06 -0.04 1.90 1.92 2d2sA1 ARG 592 HB3 0.01 0.07 0.20 -0.04 1.80 2.04 2d2sA1 ARG 592 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 2d2sA1 ARG 592 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2d2sA1 ARG 592 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2d2sA1 ARG 592 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2d2sA1 GLU 593 H 0.01 0.83 -0.12 -0.55 8.60 8.78 2d2sA1 GLU 593 HA 0.01 -0.06 0.39 -0.75 4.29 3.88 2d2sA1 GLU 593 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 2d2sA1 GLU 593 HB3 0.01 0.09 0.20 -0.04 1.99 2.25 2d2sA1 GLU 593 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2d2sA1 GLU 593 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2d2sA1 ALA 594 H 0.02 0.63 0.02 -0.55 8.40 8.51 2d2sA1 ALA 594 HA 0.03 -0.07 0.34 -0.75 4.34 3.88 2d2sA1 ALA 594 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2d2sA1 ILE 595 H 0.04 0.69 -0.26 -0.55 8.25 8.16 2d2sA1 ILE 595 HA 0.10 -0.05 0.43 -0.75 4.18 3.91 2d2sA1 ILE 595 HB 0.04 0.23 0.15 -0.04 1.89 2.26 2d2sA1 ILE 595 HG12 0.08 -0.11 -0.02 -0.04 1.49 1.41 2d2sA1 ILE 595 HG13 0.04 0.23 0.01 -0.04 1.21 1.45 2d2sA1 ILE 595 HG23 0.08 -0.04 -0.11 -0.04 0.93 0.82 2d2sA1 ILE 595 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.67 2d2sA1 SER 596 H 0.02 0.58 0.01 -0.55 8.46 8.52 2d2sA1 SER 596 HA -0.01 -0.03 0.42 -0.75 4.49 4.12 2d2sA1 SER 596 HB2 0.01 0.20 0.25 -0.04 3.95 4.36 2d2sA1 SER 596 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.80 2d2sA1 SER 597 H 0.01 0.51 -0.04 -0.55 8.46 8.40 2d2sA1 SER 597 HA 0.00 -0.02 0.36 -0.75 4.49 4.07 2d2sA1 SER 597 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2d2sA1 SER 597 HB3 0.02 0.21 0.13 -0.04 3.93 4.25 2d2sA1 LYS 598 H 0.03 0.50 -0.25 -0.55 8.42 8.15 2d2sA1 LYS 598 HA 0.03 0.00 0.40 -0.75 4.32 3.99 2d2sA1 LYS 598 HB2 0.14 0.19 0.23 -0.04 1.87 2.38 2d2sA1 LYS 598 HB3 0.25 -0.07 -0.00 -0.04 1.79 1.93 2d2sA1 LYS 598 HG2 0.10 0.08 0.06 -0.04 1.46 1.66 2d2sA1 LYS 598 HG3 0.23 -0.03 0.01 -0.04 1.46 1.63 2d2sA1 LYS 598 HD2 0.24 -0.02 0.02 -0.04 1.69 1.88 2d2sA1 LYS 598 HD3 0.09 -0.04 -0.00 -0.04 1.68 1.69 2d2sA1 LYS 598 HE2 0.11 0.08 -0.03 -0.04 2.99 3.11 2d2sA1 LYS 598 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2d2sA1 LEU 599 H -0.10 0.69 0.08 -0.55 8.37 8.50 2d2sA1 LEU 599 HA -0.41 -0.07 0.39 -0.75 4.35 3.50 2d2sA1 LEU 599 HB2 -0.08 0.17 0.21 -0.04 1.64 1.89 2d2sA1 LEU 599 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 2d2sA1 LEU 599 HG -0.17 0.02 0.02 -0.04 1.64 1.47 2d2sA1 LEU 599 HD13 -0.38 0.00 0.02 -0.04 0.93 0.53 2d2sA1 LEU 599 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 2d2sA1 SER 600 H -0.06 0.85 -0.15 -0.55 8.46 8.56 2d2sA1 SER 600 HA -0.03 -0.03 0.36 -0.75 4.49 4.04 2d2sA1 SER 600 HB2 -0.02 0.14 0.14 -0.04 3.95 4.16 2d2sA1 SER 600 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.77 2d2sA1 GLN 601 H -0.04 0.65 -0.00 -0.55 8.47 8.53 2d2sA1 GLN 601 HA -0.02 -0.03 0.36 -0.75 4.36 3.91 2d2sA1 GLN 601 HB2 -0.02 0.11 0.20 -0.04 2.15 2.39 2d2sA1 GLN 601 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 2d2sA1 GLN 601 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.31 2d2sA1 GLN 601 HG3 -0.01 0.19 0.14 -0.04 2.39 2.68 2d2sA1 GLN 601 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2d2sA1 GLN 601 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2d2sA1 SER 602 H -0.11 0.95 -0.12 -0.55 8.46 8.63 2d2sA1 SER 602 HA -0.08 -0.03 0.25 -0.75 4.49 3.88 2d2sA1 SER 602 HB2 -0.32 0.01 0.01 -0.04 3.95 3.61 2d2sA1 SER 602 HB3 -0.30 0.06 0.18 -0.04 3.93 3.82 2d2sA1 ILE 603 H -0.10 1.02 0.08 -0.55 8.25 8.70 2d2sA1 ILE 603 HA -0.01 -0.11 0.34 -0.75 4.18 3.64 2d2sA1 ILE 603 HB -0.02 0.12 0.17 -0.04 1.89 2.12 2d2sA1 ILE 603 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.38 2d2sA1 ILE 603 HG13 -0.06 0.08 -0.04 -0.04 1.21 1.15 2d2sA1 ILE 603 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.71 2d2sA1 ILE 603 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 2d2sA1 LEU 604 H -0.03 0.73 -0.15 -0.55 8.37 8.37 2d2sA1 LEU 604 HA -0.03 -0.08 0.27 -0.75 4.35 3.75 2d2sA1 LEU 604 HB2 -0.03 0.25 0.15 -0.04 1.64 1.97 2d2sA1 LEU 604 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2d2sA1 LEU 604 HG -0.02 -0.06 0.03 -0.04 1.64 1.56 2d2sA1 LEU 604 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.86 2d2sA1 LEU 604 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2d2sA1 SER 605 H -0.04 0.55 -0.64 -0.55 8.46 7.79 2d2sA1 SER 605 HA -0.02 0.17 0.98 -0.75 4.49 4.87 2d2sA1 SER 605 HB2 -0.03 -0.13 0.17 -0.04 3.95 3.93 2d2sA1 SER 605 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.76 2d2sA1 SER 606 H -0.02 0.52 0.14 -0.55 8.46 8.54 2d2sA1 SER 606 HA -0.07 -0.04 0.52 -0.75 4.49 4.15 2d2sA1 SER 606 HB2 0.11 -0.17 0.03 -0.04 3.95 3.88 2d2sA1 SER 606 HB3 0.04 0.02 -0.01 -0.04 3.93 3.93 2d2sA1 ASN 607 H 0.06 -0.03 0.19 -0.55 8.53 8.21 2d2sA1 ASN 607 HA 0.05 0.24 0.75 -0.75 4.76 5.04 2d2sA1 ASN 607 HB2 0.10 -0.24 0.26 -0.04 2.88 2.95 2d2sA1 ASN 607 HB3 0.06 0.02 0.08 -0.04 2.79 2.92 2d2sA1 ASN 607 HD21 0.00 0.05 0.05 -0.04 7.03 7.09 2d2sA1 ASN 607 HD22 0.06 -0.09 0.09 -0.04 7.74 7.76 2d2sA1 GLU 608 H 0.17 0.02 0.18 -0.55 8.60 8.42 2d2sA1 GLU 608 HA 0.02 0.20 0.53 -0.75 4.29 4.29 2d2sA1 GLU 608 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 2d2sA1 GLU 608 HB3 0.05 0.10 0.14 -0.04 1.99 2.23 2d2sA1 GLU 608 HG2 0.17 0.04 0.12 -0.04 2.34 2.63 2d2sA1 GLU 608 HG3 -0.05 -0.33 -0.23 -0.04 2.34 1.70 2d2sA1 ILE 609 H -0.01 0.20 0.16 -0.55 8.25 8.06 2d2sA1 ILE 609 HA 0.02 0.15 0.36 -0.75 4.18 3.95 2d2sA1 ILE 609 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2d2sA1 ILE 609 HG12 0.03 0.06 -0.03 -0.04 1.49 1.50 2d2sA1 ILE 609 HG13 0.02 -0.03 -0.30 -0.04 1.21 0.86 2d2sA1 ILE 609 HG23 -0.01 -0.01 0.10 -0.04 0.93 0.97 2d2sA1 ILE 609 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 2d2sA1 VAL 610 H -0.03 0.10 -0.13 -0.55 8.24 7.62 2d2sA1 VAL 610 HA -0.03 0.07 0.32 -0.75 4.13 3.73 2d2sA1 VAL 610 HB -0.17 -0.03 0.03 -0.04 2.12 1.91 2d2sA1 VAL 610 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.77 2d2sA1 VAL 610 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 2d2sA1 HIS 611 H -0.04 0.15 -0.34 -0.55 8.41 7.64 2d2sA1 HIS 611 HA 0.02 0.03 0.48 -0.75 4.63 4.41 2d2sA1 HIS 611 HB2 0.01 0.09 0.17 -0.04 3.26 3.49 2d2sA1 HIS 611 HB3 0.01 0.09 -0.00 -0.04 3.20 3.26 2d2sA1 HIS 611 HD2 0.05 0.01 0.04 -0.04 6.97 7.02 2d2sA1 HIS 611 HE1 0.02 0.02 0.04 -0.04 7.75 7.80 2d2sA1 LEU 612 H 0.12 0.32 -0.01 -0.55 8.37 8.25 2d2sA1 LEU 612 HA 0.09 0.03 0.36 -0.75 4.35 4.07 2d2sA1 LEU 612 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 2d2sA1 LEU 612 HB3 0.10 -0.01 0.12 -0.04 1.64 1.81 2d2sA1 LEU 612 HG 0.46 -0.04 -0.11 -0.04 1.64 1.91 2d2sA1 LEU 612 HD13 0.04 0.01 0.08 -0.04 0.93 1.01 2d2sA1 LEU 612 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.55 2d2sA1 LYS 613 H 0.06 1.20 -0.14 -0.55 8.42 8.98 2d2sA1 LYS 613 HA 0.01 0.01 0.32 -0.75 4.32 3.91 2d2sA1 LYS 613 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 2d2sA1 LYS 613 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 2d2sA1 LYS 613 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2d2sA1 LYS 613 HG3 -0.05 -0.00 -0.31 -0.04 1.46 1.05 2d2sA1 LYS 613 HD2 -0.08 -0.00 -0.05 -0.04 1.69 1.51 2d2sA1 LYS 613 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2d2sA1 LYS 613 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.82 2d2sA1 LYS 613 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2d2sA1 SER 614 H -0.01 0.46 0.07 -0.55 8.46 8.44 2d2sA1 SER 614 HA -0.05 0.01 0.47 -0.75 4.49 4.16 2d2sA1 SER 614 HB2 0.02 -0.09 0.04 -0.04 3.95 3.87 2d2sA1 SER 614 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 2d2sA1 GLY 615 H 0.01 0.56 -0.01 -0.55 8.43 8.44 2d2sA1 GLY 615 HA2 -0.11 -0.07 0.38 -0.51 4.01 3.70 2d2sA1 GLY 615 HA3 -0.07 0.13 0.28 -0.51 4.01 3.83 2d2sA1 THR 616 H -0.02 0.61 -0.29 -0.55 8.28 8.03 2d2sA1 THR 616 HA -0.04 -0.03 0.37 -0.75 4.39 3.94 2d2sA1 THR 616 HB -0.16 0.21 0.18 -0.04 4.32 4.51 2d2sA1 THR 616 HG23 -0.32 -0.04 -0.13 -0.04 1.22 0.69 2d2sA1 GLU 617 H -0.13 0.44 -0.07 -0.55 8.60 8.30 2d2sA1 GLU 617 HA -0.24 0.03 0.45 -0.75 4.29 3.77 2d2sA1 GLU 617 HB2 -0.09 0.02 0.25 -0.04 2.09 2.23 2d2sA1 GLU 617 HB3 -0.12 -0.06 0.07 -0.04 1.99 1.84 2d2sA1 GLU 617 HG2 -0.22 -0.00 0.06 -0.04 2.34 2.13 2d2sA1 GLU 617 HG3 -0.14 0.47 0.13 -0.04 2.34 2.76 2d2sA1 ASN 618 H -0.06 0.82 0.09 -0.55 8.53 8.84 2d2sA1 ASN 618 HA -0.03 -0.04 0.38 -0.75 4.76 4.32 2d2sA1 ASN 618 HB2 -0.03 0.11 0.05 -0.04 2.88 2.97 2d2sA1 ASN 618 HB3 0.02 0.00 -0.08 -0.04 2.79 2.69 2d2sA1 ASN 618 HD21 0.05 -0.09 -0.07 -0.04 7.03 6.88 2d2sA1 ASN 618 HD22 0.04 0.08 -0.22 -0.04 7.74 7.60 2d2sA1 MET 619 H -0.07 0.64 -0.35 -0.55 8.47 8.13 2d2sA1 MET 619 HA -0.04 -0.00 0.39 -0.75 4.52 4.12 2d2sA1 MET 619 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 2d2sA1 MET 619 HB3 -0.05 0.21 0.14 -0.04 2.03 2.29 2d2sA1 MET 619 HG2 0.01 -0.06 -0.09 -0.04 2.63 2.44 2d2sA1 MET 619 HG3 -0.01 0.08 -0.21 -0.04 2.56 2.38 2d2sA1 MET 619 HE3 -0.01 -0.00 -0.16 -0.04 2.10 1.89 2d2sA1 ILE 620 H -0.10 0.39 -0.36 -0.55 8.25 7.63 2d2sA1 ILE 620 HA -0.05 -0.15 0.29 -0.75 4.18 3.51 2d2sA1 ILE 620 HB -0.18 0.18 0.33 -0.04 1.89 2.18 2d2sA1 ILE 620 HG12 -0.16 -0.18 0.04 -0.04 1.49 1.14 2d2sA1 ILE 620 HG13 -0.21 0.20 0.06 -0.04 1.21 1.22 2d2sA1 ILE 620 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 2d2sA1 ILE 620 HD13 -0.82 -0.02 -0.12 -0.04 0.88 -0.12 2d2sA1 LYS 621 H -0.07 0.81 0.17 -0.55 8.42 8.77 2d2sA1 LYS 621 HA -0.04 0.01 0.34 -0.75 4.32 3.87 2d2sA1 LYS 621 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 2d2sA1 LYS 621 HB3 -0.03 0.03 0.04 -0.04 1.79 1.80 2d2sA1 LYS 621 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2d2sA1 LYS 621 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 2d2sA1 LYS 621 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2d2sA1 LYS 621 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2d2sA1 LYS 621 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2d2sA1 LYS 621 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2d2sA1 LEU 622 H -0.02 0.42 -0.59 -0.55 8.37 7.62 2d2sA1 LEU 622 HA -0.00 -0.03 0.37 -0.75 4.35 3.93 2d2sA1 LEU 622 HB2 -0.01 0.20 0.03 -0.04 1.64 1.81 2d2sA1 LEU 622 HB3 -0.00 -0.05 -0.12 -0.04 1.64 1.42 2d2sA1 LEU 622 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2d2sA1 LEU 622 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2d2sA1 LEU 622 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2d2sA1 GLY 623 H -0.02 0.83 -0.39 -0.55 8.43 8.30 2d2sA1 GLY 623 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2d2sA1 GLY 623 HA3 -0.00 0.08 0.77 -0.51 4.01 4.35 2d2sA1 LEU 624 H -0.01 0.36 0.16 -0.55 8.37 8.33 2d2sA1 LEU 624 HA 0.02 0.10 0.81 -0.75 4.35 4.52 2d2sA1 LEU 624 HB2 0.00 0.30 0.14 -0.04 1.64 2.04 2d2sA1 LEU 624 HB3 0.01 -0.21 0.16 -0.04 1.64 1.56 2d2sA1 LEU 624 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 2d2sA1 LEU 624 HD13 0.00 0.10 -0.71 -0.04 0.93 0.29 2d2sA1 LEU 624 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2d2sA1 PRO 625 HA 0.07 0.13 0.48 -0.51 4.44 4.62 2d2sA1 PRO 625 HB2 0.12 0.03 0.01 -0.04 2.28 2.39 2d2sA1 PRO 625 HB3 0.02 0.12 0.10 -0.04 2.02 2.22 2d2sA1 PRO 625 HG2 0.05 -0.14 0.11 -0.04 2.03 2.01 2d2sA1 PRO 625 HG3 0.03 0.14 0.05 -0.04 2.03 2.21 2d2sA1 PRO 625 HD2 0.02 0.22 -0.10 -0.04 3.68 3.79 2d2sA1 PRO 625 HD3 0.01 0.18 -0.16 -0.04 3.65 3.63 2d2sA1 GLU 626 H 0.06 0.20 -0.05 -0.55 8.60 8.27 2d2sA1 GLU 626 HA 0.07 0.09 0.50 -0.75 4.29 4.20 2d2sA1 GLU 626 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2d2sA1 GLU 626 HB3 0.04 0.05 -0.04 -0.04 1.99 2.00 2d2sA1 GLU 626 HG2 0.05 -0.01 0.03 -0.04 2.34 2.36 2d2sA1 GLU 626 HG3 0.05 0.00 0.03 -0.04 2.34 2.39 2d2sA1 GLN 627 H 0.04 0.12 -0.20 -0.55 8.47 7.88 2d2sA1 GLN 627 HA 0.03 0.04 0.37 -0.75 4.36 4.05 2d2sA1 GLN 627 HB2 0.02 -0.02 0.07 -0.04 2.15 2.19 2d2sA1 GLN 627 HB3 0.03 0.12 0.05 -0.04 2.02 2.18 2d2sA1 GLN 627 HG2 0.02 0.04 -0.17 -0.04 2.40 2.25 2d2sA1 GLN 627 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 2d2sA1 GLN 627 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 2d2sA1 GLN 627 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 2d2sA1 ALA 628 H 0.08 0.35 -0.39 -0.55 8.40 7.89 2d2sA1 ALA 628 HA 0.08 0.05 0.48 -0.75 4.34 4.18 2d2sA1 ALA 628 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 2d2sA1 LEU 629 H 0.24 0.63 -0.01 -0.55 8.37 8.69 2d2sA1 LEU 629 HA 0.00 0.03 0.44 -0.75 4.35 4.07 2d2sA1 LEU 629 HB2 -0.39 0.02 0.15 -0.04 1.64 1.37 2d2sA1 LEU 629 HB3 -0.00 0.03 0.27 -0.04 1.64 1.90 2d2sA1 LEU 629 HG -0.12 -0.01 -0.26 -0.04 1.64 1.22 2d2sA1 LEU 629 HD13 -0.44 -0.01 0.02 -0.04 0.93 0.45 2d2sA1 LEU 629 HD23 -0.07 -0.04 0.05 -0.04 0.89 0.79 2d2sA1 ASP 630 H 0.04 0.90 0.03 -0.55 8.40 8.83 2d2sA1 ASP 630 HA -0.02 -0.03 0.32 -0.75 4.63 4.15 2d2sA1 ASP 630 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 2d2sA1 ASP 630 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 2d2sA1 LEU 631 H 0.04 0.61 -0.19 -0.55 8.37 8.29 2d2sA1 LEU 631 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 2d2sA1 LEU 631 HB2 0.05 0.12 0.21 -0.04 1.64 1.98 2d2sA1 LEU 631 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.55 2d2sA1 LEU 631 HG 0.01 0.01 0.08 -0.04 1.64 1.70 2d2sA1 LEU 631 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2d2sA1 LEU 631 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 2d2sA1 PHE 632 H 0.19 0.70 -0.08 -0.55 8.34 8.59 2d2sA1 PHE 632 HA -0.06 -0.01 0.39 -0.75 4.62 4.19 2d2sA1 PHE 632 HB2 0.09 -0.00 0.14 -0.04 3.15 3.34 2d2sA1 PHE 632 HB3 0.04 0.13 0.27 -0.04 3.06 3.46 2d2sA1 PHE 632 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.13 2d2sA1 PHE 632 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 2d2sA1 PHE 632 HZ 0.05 -0.05 -0.08 -0.04 7.32 7.20 2d2sA1 LEU 633 H -0.10 0.61 -0.21 -0.55 8.37 8.12 2d2sA1 LEU 633 HA -0.96 0.03 0.52 -0.75 4.35 3.19 2d2sA1 LEU 633 HB2 -0.42 0.14 0.10 -0.04 1.64 1.42 2d2sA1 LEU 633 HB3 -1.55 -0.08 0.02 -0.04 1.64 -0.01 2d2sA1 LEU 633 HG -0.11 0.15 0.02 -0.04 1.64 1.66 2d2sA1 LEU 633 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 2d2sA1 LEU 633 HD23 -0.74 -0.01 -0.02 -0.04 0.89 0.08 2d2sA1 GLN 634 H -0.21 0.42 -0.17 -0.55 8.47 7.97 2d2sA1 GLN 634 HA -0.08 -0.03 0.44 -0.75 4.36 3.93 2d2sA1 GLN 634 HB2 -0.06 0.11 0.22 -0.04 2.15 2.37 2d2sA1 GLN 634 HB3 -0.06 0.15 0.14 -0.04 2.02 2.20 2d2sA1 GLN 634 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 2d2sA1 GLN 634 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.37 2d2sA1 GLN 634 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 2d2sA1 GLN 634 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 2d2sA1 ASN 635 H -0.19 0.46 -0.21 -0.55 8.53 8.05 2d2sA1 ASN 635 HA -0.07 0.07 0.41 -0.75 4.76 4.42 2d2sA1 ASN 635 HB2 -0.12 0.03 0.02 -0.04 2.88 2.77 2d2sA1 ASN 635 HB3 -0.31 0.17 0.13 -0.04 2.79 2.73 2d2sA1 ASN 635 HD21 -0.03 0.06 -0.05 -0.04 7.03 6.98 2d2sA1 ASN 635 HD22 -0.05 0.02 -0.12 -0.04 7.74 7.55 2d2sA1 ARG 636 H -0.45 0.37 -0.19 -0.55 8.46 7.65 2d2sA1 ARG 636 HA -0.13 0.01 0.36 -0.75 4.34 3.82 2d2sA1 ARG 636 HB2 -0.66 0.13 0.14 -0.04 1.90 1.48 2d2sA1 ARG 636 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 2d2sA1 ARG 636 HG2 -1.02 0.14 0.10 -0.04 1.67 0.85 2d2sA1 ARG 636 HG3 -0.46 -0.07 0.05 -0.04 1.67 1.16 2d2sA1 ARG 636 HD2 -0.49 -0.05 -0.07 -0.04 3.22 2.57 2d2sA1 ARG 636 HD3 -0.74 -0.04 -0.01 -0.04 3.22 2.39 2d2sA1 SER 637 H -0.08 0.58 -0.18 -0.55 8.46 8.24 2d2sA1 SER 637 HA 0.33 -0.02 0.38 -0.75 4.49 4.43 2d2sA1 SER 637 HB2 0.09 0.18 0.27 -0.04 3.95 4.44 2d2sA1 SER 637 HB3 0.18 -0.08 0.05 -0.04 3.93 4.03 2d2sA1 ASN 638 H 0.03 0.83 0.07 -0.55 8.53 8.91 2d2sA1 ASN 638 HA 0.02 -0.10 0.41 -0.75 4.76 4.34 2d2sA1 ASN 638 HB2 0.02 0.18 0.20 -0.04 2.88 3.23 2d2sA1 ASN 638 HB3 0.01 -0.07 0.07 -0.04 2.79 2.75 2d2sA1 ASN 638 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 2d2sA1 ASN 638 HD22 -0.01 0.10 0.04 -0.04 7.74 7.83 2d2sA1 PHE 639 H 0.15 0.76 -0.13 -0.55 8.34 8.56 2d2sA1 PHE 639 HA -0.03 -0.04 0.36 -0.75 4.62 4.15 2d2sA1 PHE 639 HB2 -0.05 0.03 0.11 -0.04 3.15 3.20 2d2sA1 PHE 639 HB3 -0.03 0.21 0.16 -0.04 3.06 3.36 2d2sA1 PHE 639 HD2 -0.02 0.06 -0.07 -0.04 7.28 7.22 2d2sA1 PHE 639 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2d2sA1 PHE 639 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2d2sA1 ILE 640 H 0.15 0.52 -0.41 -0.55 8.25 7.97 2d2sA1 ILE 640 HA -0.11 -0.03 0.47 -0.75 4.18 3.76 2d2sA1 ILE 640 HB 0.07 0.25 0.26 -0.04 1.89 2.44 2d2sA1 ILE 640 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.54 2d2sA1 ILE 640 HG13 0.29 0.29 0.09 -0.04 1.21 1.83 2d2sA1 ILE 640 HG23 -0.09 -0.05 -0.11 -0.04 0.93 0.65 2d2sA1 ILE 640 HD13 0.10 -0.06 -0.05 -0.04 0.88 0.82 2d2sA1 GLN 641 H -0.01 0.43 0.09 -0.55 8.47 8.43 2d2sA1 GLN 641 HA -0.05 -0.01 0.38 -0.75 4.36 3.93 2d2sA1 GLN 641 HB2 -0.01 0.06 0.24 -0.04 2.15 2.40 2d2sA1 GLN 641 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 2d2sA1 GLN 641 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 2d2sA1 GLN 641 HG3 -0.00 -0.03 -0.00 -0.04 2.39 2.31 2d2sA1 GLN 641 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.89 2d2sA1 GLN 641 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2d2sA1 ASP 642 H -0.07 0.57 0.03 -0.55 8.40 8.39 2d2sA1 ASP 642 HA -0.07 -0.04 0.36 -0.75 4.63 4.13 2d2sA1 ASP 642 HB2 -0.12 0.13 0.09 -0.04 2.71 2.77 2d2sA1 ASP 642 HB3 -0.09 -0.05 0.00 -0.04 2.70 2.53 2d2sA1 LEU 643 H -0.29 0.54 -0.21 -0.55 8.37 7.86 2d2sA1 LEU 643 HA -0.20 -0.03 0.42 -0.75 4.35 3.79 2d2sA1 LEU 643 HB2 -0.45 0.24 0.22 -0.04 1.64 1.60 2d2sA1 LEU 643 HB3 -0.24 -0.04 -0.05 -0.04 1.64 1.27 2d2sA1 LEU 643 HG -0.60 -0.03 0.02 -0.04 1.64 0.98 2d2sA1 LEU 643 HD13 -0.15 -0.03 0.03 -0.04 0.93 0.74 2d2sA1 LEU 643 HD23 -0.81 0.04 0.06 -0.04 0.89 0.13 2d2sA1 ILE 644 H -0.14 0.58 -0.10 -0.55 8.25 8.04 2d2sA1 ILE 644 HA -0.11 -0.01 0.34 -0.75 4.18 3.64 2d2sA1 ILE 644 HB -0.08 0.17 0.18 -0.04 1.89 2.12 2d2sA1 ILE 644 HG12 -0.15 -0.06 0.03 -0.04 1.49 1.27 2d2sA1 ILE 644 HG13 -0.14 -0.00 0.05 -0.04 1.21 1.07 2d2sA1 ILE 644 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 2d2sA1 ILE 644 HD13 -0.12 -0.02 -0.03 -0.04 0.88 0.67 2d2sA1 LEU 645 H -0.06 0.46 -0.23 -0.55 8.37 7.99 2d2sA1 LEU 645 HA -0.00 0.02 0.47 -0.75 4.35 4.08 2d2sA1 LEU 645 HB2 -0.04 0.16 0.16 -0.04 1.64 1.88 2d2sA1 LEU 645 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.49 2d2sA1 LEU 645 HG -0.01 -0.03 0.04 -0.04 1.64 1.59 2d2sA1 LEU 645 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 2d2sA1 LEU 645 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2d2sA1 GLN 646 H -0.06 0.40 -0.20 -0.55 8.47 8.07 2d2sA1 GLN 646 HA -0.02 -0.04 0.33 -0.75 4.36 3.87 2d2sA1 GLN 646 HB2 -0.07 0.20 0.23 -0.04 2.15 2.47 2d2sA1 GLN 646 HB3 -0.04 -0.12 0.26 -0.04 2.02 2.08 2d2sA1 GLN 646 HG2 -0.05 0.10 0.08 -0.04 2.40 2.48 2d2sA1 GLN 646 HG3 -0.07 -0.07 0.03 -0.04 2.39 2.24 2d2sA1 GLN 646 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 2d2sA1 GLN 646 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 2d2sA1 ILE 647 H 0.01 0.78 -0.27 -0.55 8.25 8.22 2d2sA1 ILE 647 HA 0.01 0.18 0.88 -0.75 4.18 4.49 2d2sA1 ILE 647 HB 0.12 0.05 0.01 -0.04 1.89 2.04 2d2sA1 ILE 647 HG12 -0.06 -0.03 -0.28 -0.04 1.49 1.09 2d2sA1 ILE 647 HG13 -0.03 0.10 -0.52 -0.04 1.21 0.72 2d2sA1 ILE 647 HG23 0.02 -0.04 0.06 -0.04 0.93 0.92 2d2sA1 ILE 647 HD13 -0.15 -0.05 -0.03 -0.04 0.88 0.61 2d2sA1 VAL 650 HA -0.26 -0.14 0.22 -0.75 4.13 3.19 2d2sA1 VAL 650 HB -0.24 0.02 0.13 -0.04 2.12 1.98 2d2sA1 VAL 650 HG13 -0.18 -0.01 -0.24 -0.04 0.97 0.50 2d2sA1 VAL 650 HG23 -1.06 0.00 0.02 -0.04 0.95 -0.13 2d2sA1 ASP 651 H 0.10 0.07 0.13 -0.55 8.40 8.15 2d2sA1 ASP 651 HA 0.01 0.12 0.52 -0.75 4.63 4.53 2d2sA1 ASP 651 HB2 0.06 -0.14 0.17 -0.04 2.71 2.75 2d2sA1 ASP 651 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 2d2sA1 ASN 652 H 0.07 0.12 0.08 -0.55 8.53 8.25 2d2sA1 ASN 652 HA 0.01 0.28 0.59 -0.75 4.76 4.89 2d2sA1 ASN 652 HB2 0.04 -0.19 0.04 -0.04 2.88 2.72 2d2sA1 ASN 652 HB3 0.02 0.07 0.12 -0.04 2.79 2.95 2d2sA1 ASN 652 HD21 0.02 0.06 -0.08 -0.04 7.03 7.00 2d2sA1 ASN 652 HD22 0.03 -0.08 -0.02 -0.04 7.74 7.63 2d2sA1 PRO 653 HA 0.07 0.12 0.40 -0.51 4.44 4.52 2d2sA1 PRO 653 HB2 0.03 -0.06 0.12 -0.04 2.28 2.33 2d2sA1 PRO 653 HB3 0.04 0.12 0.03 -0.04 2.02 2.17 2d2sA1 PRO 653 HG2 0.01 0.08 0.07 -0.04 2.03 2.15 2d2sA1 PRO 653 HG3 0.00 0.16 0.07 -0.04 2.03 2.22 2d2sA1 PRO 653 HD2 0.01 0.14 0.20 -0.04 3.68 3.98 2d2sA1 PRO 653 HD3 -0.01 0.25 -0.09 -0.04 3.65 3.75 2d2sA1 THR 654 H 0.05 0.14 -0.08 -0.55 8.28 7.84 2d2sA1 THR 654 HA 0.07 0.18 0.79 -0.75 4.39 4.68 2d2sA1 THR 654 HB 0.04 0.02 0.08 -0.04 4.32 4.42 2d2sA1 THR 654 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 2d2sA1 ASN 655 H 0.07 0.16 -0.10 -0.55 8.53 8.11 2d2sA1 ASN 655 HA 0.03 0.06 0.45 -0.75 4.76 4.54 2d2sA1 ASN 655 HB2 0.06 0.04 0.12 -0.04 2.88 3.06 2d2sA1 ASN 655 HB3 0.04 0.04 0.10 -0.04 2.79 2.94 2d2sA1 ASN 655 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2d2sA1 ASN 655 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 2d2sA1 TYR 656 H 0.17 0.16 -0.49 -0.55 8.29 7.58 2d2sA1 TYR 656 HA 0.00 0.16 0.71 -0.75 4.56 4.68 2d2sA1 TYR 656 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.96 2d2sA1 TYR 656 HB3 0.01 0.06 0.07 -0.04 2.98 3.07 2d2sA1 TYR 656 HD2 0.00 -0.07 -0.06 -0.04 7.15 6.98 2d2sA1 TYR 656 HE2 -0.01 0.09 -0.18 -0.04 6.85 6.71 2d2sA1 LEU 657 H 0.17 0.37 0.02 -0.55 8.37 8.38 2d2sA1 LEU 657 HA 0.05 0.09 0.38 -0.75 4.35 4.12 2d2sA1 LEU 657 HB2 0.12 0.26 0.31 -0.04 1.64 2.29 2d2sA1 LEU 657 HB3 0.08 -0.05 0.13 -0.04 1.64 1.77 2d2sA1 LEU 657 HG 0.12 -0.05 0.03 -0.04 1.64 1.71 2d2sA1 LEU 657 HD13 0.10 0.02 0.05 -0.04 0.93 1.06 2d2sA1 LEU 657 HD23 0.10 -0.00 0.07 -0.04 0.89 1.01 2d2sA1 THR 658 H 0.02 0.48 -0.18 -0.55 8.28 8.05 2d2sA1 THR 658 HA 0.01 0.01 0.43 -0.75 4.39 4.09 2d2sA1 THR 658 HB 0.01 0.08 0.12 -0.04 4.32 4.49 2d2sA1 THR 658 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 2d2sA1 GLN 659 H -0.06 0.27 -0.25 -0.55 8.47 7.89 2d2sA1 GLN 659 HA -0.06 -0.04 0.40 -0.75 4.36 3.90 2d2sA1 GLN 659 HB2 -0.06 0.01 0.20 -0.04 2.15 2.26 2d2sA1 GLN 659 HB3 -0.16 0.14 0.19 -0.04 2.02 2.15 2d2sA1 GLN 659 HG2 -0.08 0.04 0.02 -0.04 2.40 2.33 2d2sA1 GLN 659 HG3 -0.12 0.01 -0.18 -0.04 2.39 2.06 2d2sA1 GLN 659 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 2d2sA1 GLN 659 HE22 -0.07 0.05 -0.01 -0.04 7.69 7.62 2d2sA1 LEU 660 H -0.23 0.62 -0.34 -0.55 8.37 7.87 2d2sA1 LEU 660 HA -0.24 0.01 0.30 -0.75 4.35 3.67 2d2sA1 LEU 660 HB2 -0.37 0.26 0.10 -0.04 1.64 1.59 2d2sA1 LEU 660 HB3 -0.07 0.04 0.06 -0.04 1.64 1.63 2d2sA1 LEU 660 HG -0.12 -0.08 -0.02 -0.04 1.64 1.38 2d2sA1 LEU 660 HD13 -0.47 0.00 -0.02 -0.04 0.93 0.40 2d2sA1 LEU 660 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2d2sA1 ALA 661 H -0.10 0.50 -0.08 -0.55 8.40 8.17 2d2sA1 ALA 661 HA -0.47 -0.06 0.38 -0.75 4.34 3.44 2d2sA1 ALA 661 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2d2sA1 VAL 662 H -0.04 0.52 -0.08 -0.55 8.24 8.10 2d2sA1 VAL 662 HA 0.03 -0.07 0.31 -0.75 4.13 3.64 2d2sA1 VAL 662 HB -0.04 0.20 0.20 -0.04 2.12 2.44 2d2sA1 VAL 662 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 2d2sA1 VAL 662 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 2d2sA1 ILE 663 H -0.07 0.42 -0.05 -0.55 8.25 7.99 2d2sA1 ILE 663 HA -0.02 -0.07 0.30 -0.75 4.18 3.64 2d2sA1 ILE 663 HB -0.16 0.23 0.15 -0.04 1.89 2.07 2d2sA1 ILE 663 HG12 -0.10 0.07 0.04 -0.04 1.49 1.47 2d2sA1 ILE 663 HG13 -0.13 0.03 -0.12 -0.04 1.21 0.95 2d2sA1 ILE 663 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2d2sA1 ILE 663 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.70 2d2sA1 ARG 664 H -0.26 0.54 -0.06 -0.55 8.46 8.13 2d2sA1 ARG 664 HA -0.24 -0.03 0.40 -0.75 4.34 3.71 2d2sA1 ARG 664 HB2 -0.51 0.08 0.16 -0.04 1.90 1.59 2d2sA1 ARG 664 HB3 -0.95 -0.02 0.28 -0.04 1.80 1.06 2d2sA1 ARG 664 HG2 -1.07 -0.02 -0.00 -0.04 1.67 0.53 2d2sA1 ARG 664 HG3 -0.85 -0.07 -0.19 -0.04 1.67 0.52 2d2sA1 ARG 664 HD2 -0.46 -0.01 -0.06 -0.04 3.22 2.65 2d2sA1 ARG 664 HD3 -0.33 -0.02 0.02 -0.04 3.22 2.84 2d2sA1 PHE 665 H -0.68 0.35 0.17 -0.55 8.34 7.62 2d2sA1 PHE 665 HA -0.12 -0.10 0.40 -0.75 4.62 4.05 2d2sA1 PHE 665 HB2 -0.11 0.09 0.03 -0.04 3.15 3.12 2d2sA1 PHE 665 HB3 -0.08 0.03 0.09 -0.04 3.06 3.06 2d2sA1 PHE 665 HD2 -0.21 0.01 0.01 -0.04 7.28 7.05 2d2sA1 PHE 665 HE2 -0.42 -0.04 0.00 -0.04 7.38 6.88 2d2sA1 PHE 665 HZ -0.27 -0.01 -0.02 -0.04 7.32 6.98 2d2sA1 GLN 666 H 0.03 0.89 -0.37 -0.55 8.47 8.47 2d2sA1 GLN 666 HA 0.07 -0.03 0.57 -0.75 4.36 4.21 2d2sA1 GLN 666 HB2 0.04 0.40 -0.07 -0.04 2.15 2.48 2d2sA1 GLN 666 HB3 0.06 -0.09 -0.06 -0.04 2.02 1.89 2d2sA1 GLN 666 HG2 0.05 -0.02 -0.01 -0.04 2.40 2.37 2d2sA1 GLN 666 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 2d2sA1 GLN 666 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.92 2d2sA1 GLN 666 HE22 0.03 0.01 -0.03 -0.04 7.69 7.67 2d2sA1 THR 667 H 0.04 0.85 0.17 -0.55 8.28 8.78 2d2sA1 THR 667 HA 0.04 0.02 0.68 -0.75 4.39 4.38 2d2sA1 THR 667 HB 0.15 0.03 0.06 -0.04 4.32 4.52 2d2sA1 THR 667 HG23 0.03 -0.02 0.06 -0.04 1.22 1.24 2d2sA1 ILE 668 H 0.01 0.46 -0.02 -0.55 8.25 8.16 2d2sA1 ILE 668 HA 0.17 0.05 0.41 -0.75 4.18 4.05 2d2sA1 ILE 668 HB 0.02 0.07 0.09 -0.04 1.89 2.04 2d2sA1 ILE 668 HG12 -0.41 -0.03 -0.08 -0.04 1.49 0.93 2d2sA1 ILE 668 HG13 -0.22 0.33 -0.23 -0.04 1.21 1.05 2d2sA1 ILE 668 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 2d2sA1 ILE 668 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.23 2d2sA1 LYS 669 H 0.09 0.57 -0.15 -0.55 8.42 8.37 2d2sA1 LYS 669 HA 0.10 0.05 0.42 -0.75 4.32 4.14 2d2sA1 LYS 669 HB2 0.08 0.12 0.14 -0.04 1.87 2.18 2d2sA1 LYS 669 HB3 0.07 0.04 0.14 -0.04 1.79 2.00 2d2sA1 LYS 669 HG2 0.07 -0.06 -0.18 -0.04 1.46 1.24 2d2sA1 LYS 669 HG3 0.07 -0.02 0.03 -0.04 1.46 1.50 2d2sA1 LYS 669 HD2 0.05 0.05 -0.04 -0.04 1.69 1.71 2d2sA1 LYS 669 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 2d2sA1 LYS 669 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 2d2sA1 LYS 669 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2d2sA1 LYS 670 H 0.07 0.46 -0.16 -0.55 8.42 8.24 2d2sA1 LYS 670 HA 0.07 -0.00 0.43 -0.75 4.32 4.06 2d2sA1 LYS 670 HB2 0.03 0.11 0.18 -0.04 1.87 2.15 2d2sA1 LYS 670 HB3 0.02 0.09 0.18 -0.04 1.79 2.04 2d2sA1 LYS 670 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.24 2d2sA1 LYS 670 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2d2sA1 LYS 670 HD2 -0.12 0.03 -0.05 -0.04 1.69 1.51 2d2sA1 LYS 670 HD3 -0.09 -0.08 -0.02 -0.04 1.68 1.45 2d2sA1 LYS 670 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.86 2d2sA1 LYS 670 HE3 -0.05 0.16 0.05 -0.04 2.99 3.11 2d2sA1 THR 671 H 0.13 0.61 -0.25 -0.55 8.28 8.22 2d2sA1 THR 671 HA 0.17 -0.02 0.41 -0.75 4.39 4.20 2d2sA1 THR 671 HB 0.34 0.14 0.11 -0.04 4.32 4.87 2d2sA1 THR 671 HG23 -0.14 -0.03 -0.03 -0.04 1.22 0.98 2d2sA1 VAL 672 H 0.18 0.39 -0.46 -0.55 8.24 7.80 2d2sA1 VAL 672 HA 0.19 0.04 0.61 -0.75 4.13 4.21 2d2sA1 VAL 672 HB 0.13 0.18 0.22 -0.04 2.12 2.61 2d2sA1 VAL 672 HG13 0.11 0.02 -0.01 -0.04 0.97 1.05 2d2sA1 VAL 672 HG23 0.14 0.05 0.01 -0.04 0.95 1.11 2d2sA1 GLU 673 H 0.14 0.47 0.02 -0.55 8.60 8.68 2d2sA1 GLU 673 HA 0.12 0.05 0.47 -0.75 4.29 4.18 2d2sA1 GLU 673 HB2 0.08 0.08 0.14 -0.04 2.09 2.35 2d2sA1 GLU 673 HB3 0.07 -0.06 0.09 -0.04 1.99 2.05 2d2sA1 GLU 673 HG2 0.08 -0.03 0.03 -0.04 2.34 2.37 2d2sA1 GLU 673 HG3 0.09 0.47 0.14 -0.04 2.34 3.01 2d2sA1 ASP 674 H 0.17 0.52 -0.19 -0.55 8.40 8.35 2d2sA1 ASP 674 HA 0.08 0.06 0.60 -0.75 4.63 4.62 2d2sA1 ASP 674 HB2 0.27 0.11 0.07 -0.04 2.71 3.11 2d2sA1 ASP 674 HB3 0.21 -0.03 -0.06 -0.04 2.70 2.78 2d2sA1 PHE 675 H 0.32 0.32 -0.39 -0.55 8.34 8.04 2d2sA1 PHE 675 HA 0.09 -0.02 0.43 -0.75 4.62 4.37 2d2sA1 PHE 675 HB2 0.05 0.08 0.18 -0.04 3.15 3.42 2d2sA1 PHE 675 HB3 0.08 0.14 0.24 -0.04 3.06 3.48 2d2sA1 PHE 675 HD2 -0.29 0.07 -0.13 -0.04 7.28 6.88 2d2sA1 PHE 675 HE2 -0.27 -0.02 -0.04 -0.04 7.38 7.01 2d2sA1 PHE 675 HZ -0.04 -0.09 -0.13 -0.04 7.32 7.02 2d2sA1 GLN 676 H 0.19 0.24 -0.58 -0.55 8.47 7.77 2d2sA1 GLN 676 HA 0.02 0.06 0.52 -0.75 4.36 4.21 2d2sA1 GLN 676 HB2 0.09 0.14 0.15 -0.04 2.15 2.49 2d2sA1 GLN 676 HB3 0.07 -0.06 -0.00 -0.04 2.02 1.98 2d2sA1 GLN 676 HG2 0.24 -0.08 -0.02 -0.04 2.40 2.50 2d2sA1 GLN 676 HG3 0.24 0.47 0.09 -0.04 2.39 3.15 2d2sA1 GLN 676 HE21 0.08 -0.01 -0.04 -0.04 6.97 6.96 2d2sA1 GLN 676 HE22 0.13 -0.04 -0.03 -0.04 7.69 7.71 2d2sA1 ASP 677 H 0.02 0.33 -0.12 -0.55 8.40 8.09 2d2sA1 ASP 677 HA -0.04 0.05 0.36 -0.75 4.63 4.25 2d2sA1 ASP 677 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 2d2sA1 ASP 677 HB3 -0.02 0.02 0.06 -0.04 2.70 2.73 2d2sA1 ILE 678 H -0.13 0.09 -0.91 -0.55 8.25 6.75 2d2sA1 ILE 678 HA -0.22 0.19 1.01 -0.75 4.18 4.42 2d2sA1 ILE 678 HB -0.25 -0.01 0.09 -0.04 1.89 1.68 2d2sA1 ILE 678 HG12 -0.15 -0.03 -0.11 -0.04 1.49 1.16 2d2sA1 ILE 678 HG13 -0.09 0.06 -0.22 -0.04 1.21 0.91 2d2sA1 ILE 678 HG23 -0.64 -0.02 -0.14 -0.04 0.93 0.10 2d2sA1 ILE 678 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.62 2d2sA1 PHE 679 H -0.24 0.34 0.06 -0.55 8.34 7.96 2d2sA1 PHE 679 HA -0.30 0.13 0.57 -0.75 4.62 4.26 2d2sA1 PHE 679 HB2 -1.75 0.19 0.19 -0.04 3.15 1.74 2d2sA1 PHE 679 HB3 -0.50 -0.13 0.18 -0.04 3.06 2.57 2d2sA1 PHE 679 HD2 -0.36 -0.01 0.06 -0.04 7.28 6.93 2d2sA1 PHE 679 HE2 -0.55 0.07 0.01 -0.04 7.38 6.86 2d2sA1 PHE 679 HZ -0.22 0.04 -0.32 -0.04 7.32 6.78 2d2sA1 LYS 680 H -0.18 0.25 -0.80 -0.55 8.42 7.14 2d2sA1 LYS 680 HA -0.08 -0.02 0.48 -0.75 4.32 3.95 2d2sA1 LYS 680 HB2 -0.05 -0.08 -0.03 -0.04 1.87 1.67 2d2sA1 LYS 680 HB3 -0.07 0.24 0.06 -0.04 1.79 1.98 2d2sA1 LYS 680 HG2 -0.12 0.10 -0.23 -0.04 1.46 1.17 2d2sA1 LYS 680 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.26 2d2sA1 LYS 680 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 2d2sA1 LYS 680 HD3 -0.05 -0.07 -0.06 -0.04 1.68 1.45 2d2sA1 LYS 680 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2d2sA1 LYS 680 HE3 -0.06 0.12 -0.06 -0.04 2.99 2.95 2d2sA1 GLU 681 H -0.01 0.12 0.19 -0.55 8.60 8.36 2d2sA1 GLU 681 HA 0.00 -0.04 0.33 -0.75 4.29 3.83 2d2sA1 GLU 681 HB2 -0.03 0.28 0.11 -0.04 2.09 2.41 2d2sA1 GLU 681 HB3 -0.01 -0.05 0.19 -0.04 1.99 2.08 2d2sA1 GLU 681 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.24 2d2sA1 GLU 681 HG3 -0.03 -0.02 -0.38 -0.04 2.34 1.88 2d2sA1 LEU 682 H 0.00 0.24 -0.26 -0.55 8.37 7.80 2d2sA1 LEU 682 HA 0.01 0.18 0.55 -0.75 4.35 4.33 2d2sA1 LEU 682 HB2 0.05 0.37 0.08 -0.04 1.64 2.09 2d2sA1 LEU 682 HB3 0.11 -0.18 -0.03 -0.04 1.64 1.49 2d2sA1 LEU 682 HG 0.11 -0.06 0.00 -0.04 1.64 1.65 2d2sA1 LEU 682 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 2d2sA1 LEU 682 HD23 -0.09 0.02 -0.42 -0.04 0.89 0.36 2d2sA1 GLY 683 H 0.05 0.09 -0.08 -0.55 8.43 7.94 2d2sA1 GLY 683 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 2d2sA1 GLY 683 HA3 0.05 0.19 0.95 -0.51 4.01 4.69 2d2sA1 ALA 684 H 0.04 0.17 0.16 -0.55 8.40 8.23 2d2sA1 ALA 684 HA 0.06 0.19 0.58 -0.75 4.34 4.41 2d2sA1 ALA 684 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2d2sA1 LYS 685 H 0.04 0.11 0.06 -0.55 8.42 8.07 2d2sA1 LYS 685 HA 0.03 0.13 0.44 -0.75 4.32 4.17 2d2sA1 LYS 685 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 2d2sA1 LYS 685 HB3 0.04 -0.04 0.15 -0.04 1.79 1.90 2d2sA1 LYS 685 HG2 0.03 -0.00 -0.23 -0.04 1.46 1.22 2d2sA1 LYS 685 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 2d2sA1 LYS 685 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 2d2sA1 LYS 685 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2d2sA1 LYS 685 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2d2sA1 LYS 685 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2d2sA1 ILE 686 H 0.07 0.16 -0.14 -0.55 8.25 7.79 2d2sA1 ILE 686 HA 0.06 0.03 0.31 -0.75 4.18 3.82 2d2sA1 ILE 686 HB 0.11 0.03 -0.14 -0.04 1.89 1.85 2d2sA1 ILE 686 HG12 0.13 0.07 -0.09 -0.04 1.49 1.56 2d2sA1 ILE 686 HG13 0.08 -0.02 -0.03 -0.04 1.21 1.20 2d2sA1 ILE 686 HG23 0.20 0.03 -0.20 -0.04 0.93 0.93 2d2sA1 ILE 686 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 2d2sA1 SER 687 H 0.11 0.09 -0.89 -0.55 8.46 7.23 2d2sA1 SER 687 HA 0.12 0.07 0.46 -0.75 4.49 4.38 2d2sA1 SER 687 HB2 0.19 0.19 0.14 -0.04 3.95 4.43 2d2sA1 SER 687 HB3 0.09 0.06 0.07 -0.04 3.93 4.10 2d2sA1 SER 688 H 0.04 0.48 -0.01 -0.55 8.46 8.42 2d2sA1 SER 688 HA 0.01 0.07 0.61 -0.75 4.49 4.42 2d2sA1 SER 688 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2d2sA1 SER 688 HB3 0.03 0.07 0.18 -0.04 3.93 4.17 2d2sA1 ILE 689 H 0.01 0.51 -0.09 -0.55 8.25 8.14 2d2sA1 ILE 689 HA 0.03 -0.00 0.33 -0.75 4.18 3.79 2d2sA1 ILE 689 HB -0.01 0.18 0.08 -0.04 1.89 2.09 2d2sA1 ILE 689 HG12 0.03 0.25 -0.02 -0.04 1.49 1.70 2d2sA1 ILE 689 HG13 0.03 -0.07 -0.04 -0.04 1.21 1.08 2d2sA1 ILE 689 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 2d2sA1 ILE 689 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 2d2sA1 LEU 690 H -0.13 0.38 -0.25 -0.55 8.37 7.83 2d2sA1 LEU 690 HA -0.11 0.02 0.37 -0.75 4.35 3.87 2d2sA1 LEU 690 HB2 -1.10 0.02 0.12 -0.04 1.64 0.63 2d2sA1 LEU 690 HB3 -0.49 0.19 0.14 -0.04 1.64 1.45 2d2sA1 LEU 690 HG -0.17 -0.00 -0.47 -0.04 1.64 0.96 2d2sA1 LEU 690 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 2d2sA1 LEU 690 HD23 -0.93 0.02 0.01 -0.04 0.89 -0.05 2d2sA1 VAL 691 H -0.06 0.36 -0.20 -0.55 8.24 7.79 2d2sA1 VAL 691 HA 0.09 0.00 0.35 -0.75 4.13 3.82 2d2sA1 VAL 691 HB 0.03 0.17 0.19 -0.04 2.12 2.47 2d2sA1 VAL 691 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.92 2d2sA1 VAL 691 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 2d2sA1 ASP 692 H 0.07 0.42 -0.36 -0.55 8.40 7.99 2d2sA1 ASP 692 HA 0.09 -0.01 0.46 -0.75 4.63 4.42 2d2sA1 ASP 692 HB2 0.09 0.17 0.19 -0.04 2.71 3.12 2d2sA1 ASP 692 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 2d2sA1 TRP 693 H 0.24 0.58 0.04 -0.55 7.97 8.27 2d2sA1 TRP 693 HA -0.03 -0.02 0.44 -0.75 4.62 4.25 2d2sA1 TRP 693 HB2 -0.03 -0.02 0.11 -0.04 3.23 3.25 2d2sA1 TRP 693 HB3 -0.06 0.22 0.20 -0.04 3.23 3.55 2d2sA1 TRP 693 HD1 -0.04 -0.02 -0.01 -0.04 7.22 7.11 2d2sA1 TRP 693 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.05 2d2sA1 TRP 693 HE3 -0.06 0.08 -0.05 -0.04 7.59 7.52 2d2sA1 TRP 693 HZ2 -0.07 0.02 -0.21 -0.04 7.44 7.14 2d2sA1 TRP 693 HZ3 -0.03 0.04 -0.05 -0.04 7.13 7.05 2d2sA1 TRP 693 HH2 -0.07 0.06 -0.17 -0.04 7.19 6.97 2d2sA1 CYS 694 H 0.11 0.55 -0.18 -0.55 8.50 8.43 2d2sA1 CYS 694 HA -0.62 -0.02 0.32 -0.75 4.58 3.51 2d2sA1 CYS 694 HB2 0.12 0.17 0.15 -0.04 2.97 3.36 2d2sA1 CYS 694 HB3 0.04 -0.07 -0.05 -0.04 2.97 2.86 2d2sA1 SER 695 H -0.03 0.49 -0.25 -0.55 8.46 8.12 2d2sA1 SER 695 HA -0.63 -0.04 0.43 -0.75 4.49 3.51 2d2sA1 SER 695 HB2 0.31 -0.01 0.14 -0.04 3.95 4.34 2d2sA1 SER 695 HB3 0.05 0.21 0.27 -0.04 3.93 4.42 2d2sA1 ASP 696 H -0.18 0.63 0.02 -0.55 8.40 8.32 2d2sA1 ASP 696 HA -0.14 -0.03 0.44 -0.75 4.63 4.15 2d2sA1 ASP 696 HB2 -0.21 0.11 0.17 -0.04 2.71 2.74 2d2sA1 ASP 696 HB3 -0.11 -0.05 0.04 -0.04 2.70 2.54 2d2sA1 GLU 697 H -0.64 0.74 -0.10 -0.55 8.60 8.06 2d2sA1 GLU 697 HA -0.42 0.00 0.39 -0.75 4.29 3.50 2d2sA1 GLU 697 HB2 -0.86 0.11 0.10 -0.04 2.09 1.40 2d2sA1 GLU 697 HB3 -0.64 -0.04 -0.04 -0.04 1.99 1.23 2d2sA1 GLU 697 HG2 -2.05 0.16 -0.05 -0.04 2.34 0.35 2d2sA1 GLU 697 HG3 -1.66 -0.01 -0.08 -0.04 2.34 0.56 2d2sA1 VAL 698 H -0.51 0.51 -0.20 -0.55 8.24 7.48 2d2sA1 VAL 698 HA -0.37 -0.03 0.38 -0.75 4.13 3.36 2d2sA1 VAL 698 HB -0.54 0.26 0.23 -0.04 2.12 2.03 2d2sA1 VAL 698 HG13 0.03 -0.04 -0.10 -0.04 0.97 0.82 2d2sA1 VAL 698 HG23 -0.54 0.03 0.06 -0.04 0.95 0.46 2d2sA1 ASP 699 H -0.22 0.57 -0.10 -0.55 8.40 8.10 2d2sA1 ASP 699 HA 0.07 -0.06 0.34 -0.75 4.63 4.23 2d2sA1 ASP 699 HB2 -0.11 0.18 0.26 -0.04 2.71 3.00 2d2sA1 ASP 699 HB3 -0.03 -0.06 -0.02 -0.04 2.70 2.55 2d2sA1 ASN 700 H -0.18 0.83 -0.04 -0.55 8.53 8.59 2d2sA1 ASN 700 HA -0.10 -0.05 0.36 -0.75 4.76 4.21 2d2sA1 ASN 700 HB2 -0.22 0.23 0.22 -0.04 2.88 3.07 2d2sA1 ASN 700 HB3 -0.13 -0.04 -0.00 -0.04 2.79 2.58 2d2sA1 ASN 700 HD21 -0.09 -0.06 -0.08 -0.04 7.03 6.76 2d2sA1 ASN 700 HD22 -0.16 -0.00 -0.02 -0.04 7.74 7.52 2d2sA1 HIS 701 H -0.26 0.55 -0.08 -0.55 8.41 8.07 2d2sA1 HIS 701 HA -0.31 0.00 0.34 -0.75 4.63 3.90 2d2sA1 HIS 701 HB2 -0.61 0.00 0.13 -0.04 3.26 2.74 2d2sA1 HIS 701 HB3 -0.73 0.18 0.16 -0.04 3.20 2.77 2d2sA1 HIS 701 HD2 -0.25 0.01 -0.02 -0.04 6.97 6.66 2d2sA1 HIS 701 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.58 2d2sA1 PHE 702 H -0.51 0.48 -0.16 -0.55 8.34 7.60 2d2sA1 PHE 702 HA -0.74 -0.01 0.50 -0.75 4.62 3.61 2d2sA1 PHE 702 HB2 -0.27 0.15 0.14 -0.04 3.15 3.12 2d2sA1 PHE 702 HB3 -0.68 -0.05 0.06 -0.04 3.06 2.35 2d2sA1 PHE 702 HD2 -0.75 0.00 -0.04 -0.04 7.28 6.45 2d2sA1 PHE 702 HE2 -0.09 -0.06 -0.12 -0.04 7.38 7.07 2d2sA1 PHE 702 HZ 0.03 -0.08 -0.11 -0.04 7.32 7.12 2d2sA1 LYS 703 H -0.10 0.59 -0.06 -0.55 8.42 8.30 2d2sA1 LYS 703 HA 0.01 -0.01 0.48 -0.75 4.32 4.04 2d2sA1 LYS 703 HB2 -0.06 0.17 0.18 -0.04 1.87 2.13 2d2sA1 LYS 703 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 2d2sA1 LYS 703 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2d2sA1 LYS 703 HG3 -0.00 0.09 -0.02 -0.04 1.46 1.48 2d2sA1 LYS 703 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 2d2sA1 LYS 703 HD3 -0.04 -0.00 -0.14 -0.04 1.68 1.45 2d2sA1 LYS 703 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.93 2d2sA1 LYS 703 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.91 2d2sA1 LEU 704 H -0.14 0.52 -0.25 -0.55 8.37 7.95 2d2sA1 LEU 704 HA -0.02 0.03 0.48 -0.75 4.35 4.09 2d2sA1 LEU 704 HB2 -0.11 0.21 0.17 -0.04 1.64 1.87 2d2sA1 LEU 704 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 2d2sA1 LEU 704 HG 0.01 -0.02 0.01 -0.04 1.64 1.59 2d2sA1 LEU 704 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 2d2sA1 LEU 704 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 2d2sA1 ILE 705 H -0.19 0.28 -0.27 -0.55 8.25 7.53 2d2sA1 ILE 705 HA 0.01 0.09 0.70 -0.75 4.18 4.23 2d2sA1 ILE 705 HB -0.19 0.10 0.16 -0.04 1.89 1.92 2d2sA1 ILE 705 HG12 -0.11 -0.03 -0.00 -0.04 1.49 1.30 2d2sA1 ILE 705 HG13 -0.55 0.22 0.04 -0.04 1.21 0.89 2d2sA1 ILE 705 HG23 0.16 -0.01 -0.01 -0.04 0.93 1.02 2d2sA1 ILE 705 HD13 -0.23 -0.03 -0.02 -0.04 0.88 0.56 2d2sA1 ASP 706 H 0.03 0.55 -0.01 -0.55 8.40 8.42 2d2sA1 ASP 706 HA 0.17 0.02 0.27 -0.75 4.63 4.34 2d2sA1 ASP 706 HB2 0.06 0.12 0.17 -0.04 2.71 3.01 2d2sA1 ASP 706 HB3 0.08 -0.03 -0.04 -0.04 2.70 2.66 2d2sA1 LYS 707 H 0.02 0.30 -0.44 -0.55 8.42 7.75 2d2sA1 LYS 707 HA 0.02 0.03 0.45 -0.75 4.32 4.05 2d2sA1 LYS 707 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 2d2sA1 LYS 707 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.72 2d2sA1 LYS 707 HG2 0.01 0.13 0.06 -0.04 1.46 1.62 2d2sA1 LYS 707 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2d2sA1 LYS 707 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2d2sA1 LYS 707 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2d2sA1 LYS 707 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2d2sA1 LYS 707 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 2d2sA1 GLN 708 H 0.03 0.25 -0.23 -0.55 8.47 7.97 2d2sA1 GLN 708 HA -0.01 -0.01 0.34 -0.75 4.36 3.92 2d2sA1 GLN 708 HB2 0.06 0.11 0.21 -0.04 2.15 2.48 2d2sA1 GLN 708 HB3 0.03 -0.07 0.12 -0.04 2.02 2.06 2d2sA1 GLN 708 HG2 0.05 0.35 0.25 -0.04 2.40 3.01 2d2sA1 GLN 708 HG3 0.13 -0.12 0.10 -0.04 2.39 2.46 2d2sA1 GLN 708 HE21 -0.42 0.01 0.01 -0.04 6.97 6.52 2d2sA1 GLN 708 HE22 0.04 0.03 0.02 -0.04 7.69 7.73 2d2sA1 LEU 709 H 0.06 0.43 -0.48 -0.55 8.37 7.83 2d2sA1 LEU 709 HA 0.04 0.10 0.28 -0.75 4.35 4.01 2d2sA1 LEU 709 HB2 0.09 0.05 0.01 -0.04 1.64 1.75 2d2sA1 LEU 709 HB3 0.03 -0.07 0.11 -0.04 1.64 1.68 2d2sA1 LEU 709 HG 0.04 0.07 0.05 -0.04 1.64 1.76 2d2sA1 LEU 709 HD13 0.13 0.00 -0.14 -0.04 0.93 0.87 2d2sA1 LEU 709 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.84 2d2sA1 LEU 710 H 0.01 0.37 -0.77 -0.55 8.37 7.43 2d2sA1 LEU 710 HA 0.01 0.07 0.76 -0.75 4.35 4.43 2d2sA1 LEU 710 HB2 0.00 0.66 0.24 -0.04 1.64 2.50 2d2sA1 LEU 710 HB3 -0.00 -0.15 0.15 -0.04 1.64 1.60 2d2sA1 LEU 710 HG 0.01 0.10 -0.04 -0.04 1.64 1.67 2d2sA1 LEU 710 HD13 0.01 -0.05 0.06 -0.04 0.93 0.90 2d2sA1 LEU 710 HD23 0.00 -0.03 0.09 -0.04 0.89 0.90 2d2sA1 ASN 711 H 0.00 0.32 -0.33 -0.55 8.53 7.97 2d2sA1 ASN 711 HA -0.00 0.04 0.16 -0.75 4.76 4.20 2d2sA1 ASN 711 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.85 2d2sA1 ASN 711 HB3 -0.01 0.21 0.22 -0.04 2.79 3.16 2d2sA1 ASN 711 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.92 2d2sA1 ASN 711 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 2d2sA1 LEU 715 HA 0.07 -0.14 0.26 -0.75 4.35 3.79 2d2sA1 LEU 715 HB2 0.10 0.00 0.10 -0.04 1.64 1.80 2d2sA1 LEU 715 HB3 0.05 0.21 0.12 -0.04 1.64 1.99 2d2sA1 LEU 715 HG 0.22 0.01 0.01 -0.04 1.64 1.84 2d2sA1 LEU 715 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2d2sA1 LEU 715 HD23 0.11 -0.26 0.15 -0.04 0.89 0.84 2d2sA1 SER 716 H 0.07 0.07 0.22 -0.55 8.46 8.27 2d2sA1 SER 716 HA 0.03 0.50 0.85 -0.75 4.49 5.11 2d2sA1 SER 716 HB2 0.04 -0.16 0.04 -0.04 3.95 3.83 2d2sA1 SER 716 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 2d2sA1 PRO 717 HA 0.03 0.02 0.56 -0.51 4.44 4.54 2d2sA1 PRO 717 HB2 0.02 -0.03 0.12 -0.04 2.28 2.35 2d2sA1 PRO 717 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2d2sA1 PRO 717 HG2 0.02 -0.06 0.06 -0.04 2.03 2.01 2d2sA1 PRO 717 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2d2sA1 PRO 717 HD2 0.02 0.08 0.32 -0.04 3.68 4.05 2d2sA1 PRO 717 HD3 0.02 0.78 0.34 -0.04 3.65 4.75 2d2sA1 GLY 718 H 0.03 0.18 -0.47 -0.55 8.43 7.63 2d2sA1 GLY 718 HA2 0.02 0.17 0.77 -0.51 4.01 4.47 2d2sA1 GLY 718 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 2d2sA1 SER 719 H 0.05 0.38 -0.11 -0.55 8.46 8.23 2d2sA1 SER 719 HA 0.05 0.13 0.71 -0.75 4.49 4.63 2d2sA1 SER 719 HB2 0.09 0.16 0.16 -0.04 3.95 4.32 2d2sA1 SER 719 HB3 0.09 0.01 0.11 -0.04 3.93 4.10 2d2sA1 ILE 720 H 0.06 0.15 -0.01 -0.55 8.25 7.91 2d2sA1 ILE 720 HA 0.10 0.10 0.44 -0.75 4.18 4.07 2d2sA1 ILE 720 HB 0.04 0.07 0.13 -0.04 1.89 2.09 2d2sA1 ILE 720 HG12 0.10 0.04 0.00 -0.04 1.49 1.59 2d2sA1 ILE 720 HG13 0.07 0.07 0.10 -0.04 1.21 1.41 2d2sA1 ILE 720 HG23 0.05 0.01 -0.14 -0.04 0.93 0.80 2d2sA1 ILE 720 HD13 0.04 0.02 -0.02 -0.04 0.88 0.87 2d2sA1 LYS 721 H 0.03 0.27 -0.14 -0.55 8.42 8.04 2d2sA1 LYS 721 HA 0.02 0.03 0.35 -0.75 4.32 3.97 2d2sA1 LYS 721 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 2d2sA1 LYS 721 HB3 0.01 0.03 -0.08 -0.04 1.79 1.72 2d2sA1 LYS 721 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2d2sA1 LYS 721 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 2d2sA1 LYS 721 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2d2sA1 LYS 721 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2d2sA1 LYS 721 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2d2sA1 LYS 721 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2d2sA1 SER 722 H 0.03 0.11 -0.63 -0.55 8.46 7.42 2d2sA1 SER 722 HA 0.00 0.04 0.36 -0.75 4.49 4.14 2d2sA1 SER 722 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 2d2sA1 SER 722 HB3 0.04 0.13 0.13 -0.04 3.93 4.19 2d2sA1 SER 723 H 0.05 0.63 0.00 -0.55 8.46 8.60 2d2sA1 SER 723 HA -0.05 0.01 0.35 -0.75 4.49 4.05 2d2sA1 SER 723 HB2 0.12 0.06 0.18 -0.04 3.95 4.27 2d2sA1 SER 723 HB3 0.13 -0.04 -0.03 -0.04 3.93 3.95 2d2sA1 ARG 724 H 0.02 0.84 -0.06 -0.55 8.46 8.71 2d2sA1 ARG 724 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 2d2sA1 ARG 724 HB2 0.03 0.03 0.05 -0.04 1.90 1.97 2d2sA1 ARG 724 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 2d2sA1 ARG 724 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.46 2d2sA1 ARG 724 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.55 2d2sA1 ARG 724 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2d2sA1 ARG 724 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 2d2sA1 LYS 725 H -0.03 0.62 -0.12 -0.55 8.42 8.34 2d2sA1 LYS 725 HA -0.03 -0.07 0.39 -0.75 4.32 3.86 2d2sA1 LYS 725 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 2d2sA1 LYS 725 HB3 -0.03 0.22 0.23 -0.04 1.79 2.16 2d2sA1 LYS 725 HG2 -0.03 -0.01 -0.23 -0.04 1.46 1.15 2d2sA1 LYS 725 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.36 2d2sA1 LYS 725 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2d2sA1 LYS 725 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 2d2sA1 LYS 725 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2d2sA1 LYS 725 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2d2sA1 GLN 726 H -0.11 0.65 -0.14 -0.55 8.47 8.32 2d2sA1 GLN 726 HA -0.13 -0.04 0.32 -0.75 4.36 3.75 2d2sA1 GLN 726 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 2d2sA1 GLN 726 HB3 -0.50 0.12 0.08 -0.04 2.02 1.68 2d2sA1 GLN 726 HG2 0.12 -0.07 -0.18 -0.04 2.40 2.23 2d2sA1 GLN 726 HG3 -0.19 -0.04 -0.05 -0.04 2.39 2.07 2d2sA1 GLN 726 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.87 2d2sA1 GLN 726 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 2d2sA1 ILE 727 H -0.25 0.56 -0.44 -0.55 8.25 7.57 2d2sA1 ILE 727 HA -0.39 0.08 0.70 -0.75 4.18 3.81 2d2sA1 ILE 727 HB -0.10 0.10 0.12 -0.04 1.89 1.97 2d2sA1 ILE 727 HG12 -0.77 -0.03 -0.08 -0.04 1.49 0.57 2d2sA1 ILE 727 HG13 -0.53 0.29 -0.09 -0.04 1.21 0.84 2d2sA1 ILE 727 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.67 2d2sA1 ILE 727 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.88 2d2sA1 ASP 728 H -0.08 0.62 0.19 -0.55 8.40 8.59 2d2sA1 ASP 728 HA -0.00 -0.03 0.55 -0.75 4.63 4.40 2d2sA1 ASP 728 HB2 -0.02 0.09 0.20 -0.04 2.71 2.94 2d2sA1 ASP 728 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2d2sA1 GLY 729 H -0.05 0.70 -0.04 -0.55 8.43 8.49 2d2sA1 GLY 729 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 2d2sA1 GLY 729 HA3 -0.01 0.09 0.26 -0.51 4.01 3.85 2d2sA1 LEU 730 H -0.01 0.33 -0.82 -0.55 8.37 7.33 2d2sA1 LEU 730 HA 0.06 0.06 0.48 -0.75 4.35 4.20 2d2sA1 LEU 730 HB2 0.08 0.29 0.14 -0.04 1.64 2.11 2d2sA1 LEU 730 HB3 0.15 -0.10 0.00 -0.04 1.64 1.66 2d2sA1 LEU 730 HG 0.01 0.18 0.13 -0.04 1.64 1.92 2d2sA1 LEU 730 HD13 0.25 -0.03 -0.01 -0.04 0.93 1.09 2d2sA1 LEU 730 HD23 0.14 -0.01 0.02 -0.04 0.89 0.99 2d2sA1 LYS 731 H 0.03 0.64 -0.13 -0.55 8.42 8.40 2d2sA1 LYS 731 HA 0.03 -0.05 0.40 -0.75 4.32 3.95 2d2sA1 LYS 731 HB2 0.02 0.12 0.12 -0.04 1.87 2.08 2d2sA1 LYS 731 HB3 0.01 -0.09 0.06 -0.04 1.79 1.74 2d2sA1 LYS 731 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 2d2sA1 LYS 731 HG3 0.02 0.10 0.26 -0.04 1.46 1.81 2d2sA1 LYS 731 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 2d2sA1 LYS 731 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2d2sA1 LYS 731 HE2 0.02 -0.01 0.10 -0.04 2.99 3.06 2d2sA1 LYS 731 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2d2sA1 ALA 732 H 0.03 0.40 -0.63 -0.55 8.40 7.66 2d2sA1 ALA 732 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2d2sA1 ALA 732 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2d2sA1 VAL 733 H 0.06 0.51 -0.32 -0.55 8.24 7.93 2d2sA1 VAL 733 HA 0.06 0.19 0.88 -0.75 4.13 4.50 2d2sA1 VAL 733 HB 0.09 -0.04 0.18 -0.04 2.12 2.31 2d2sA1 VAL 733 HG13 0.08 0.02 -0.06 -0.04 0.97 0.96 2d2sA1 VAL 733 HG23 0.09 0.00 0.06 -0.04 0.95 1.06 2d2sA1 GLY 734 H 0.04 0.41 -0.41 -0.55 8.43 7.92 2d2sA1 GLY 734 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 2d2sA1 GLY 734 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 2d2sA1 LEU 735 H 0.05 0.29 -0.10 -0.55 8.37 8.07 2d2sA1 LEU 735 HA -0.03 0.21 1.13 -0.75 4.35 4.92 2d2sA1 LEU 735 HB2 0.15 0.11 -0.11 -0.04 1.64 1.75 2d2sA1 LEU 735 HB3 0.31 -0.08 -0.20 -0.04 1.64 1.63 2d2sA1 LEU 735 HG 0.20 -0.03 -0.06 -0.04 1.64 1.71 2d2sA1 LEU 735 HD13 0.08 0.12 -0.38 -0.04 0.93 0.71 2d2sA1 LEU 735 HD23 0.26 -0.01 -0.10 -0.04 0.89 1.00 2d2sA1 ASP 736 H -0.21 0.26 0.07 -0.55 8.40 7.97 2d2sA1 ASP 736 HA 0.00 0.15 0.90 -0.75 4.63 4.93 2d2sA1 ASP 736 HB2 -0.07 0.07 0.01 -0.04 2.71 2.69 2d2sA1 ASP 736 HB3 -0.12 0.01 0.20 -0.04 2.70 2.76 2d2sA1 PHE 737 H 0.16 0.33 0.04 -0.55 8.34 8.31 2d2sA1 PHE 737 HA 0.18 0.18 0.84 -0.75 4.62 5.07 2d2sA1 PHE 737 HB2 0.05 0.11 -0.03 -0.04 3.15 3.24 2d2sA1 PHE 737 HB3 0.01 -0.03 0.15 -0.04 3.06 3.15 2d2sA1 PHE 737 HD2 -0.07 -0.04 -0.08 -0.04 7.28 7.05 2d2sA1 PHE 737 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 2d2sA1 PHE 737 HZ 0.04 0.09 -0.06 -0.04 7.32 7.34 2d2sA1 VAL 738 H 0.15 0.16 -0.01 -0.55 8.24 8.00 2d2sA1 VAL 738 HA 0.08 0.13 0.36 -0.75 4.13 3.95 2d2sA1 VAL 738 HB 0.09 0.03 -0.05 -0.04 2.12 2.15 2d2sA1 VAL 738 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 2d2sA1 VAL 738 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 2d2sA1 TYR 739 H 0.39 0.11 -0.30 -0.55 8.29 7.93 2d2sA1 TYR 739 HA 0.02 0.07 0.31 -0.75 4.56 4.20 2d2sA1 TYR 739 HB2 0.01 0.05 0.01 -0.04 3.06 3.09 2d2sA1 TYR 739 HB3 0.00 0.02 0.04 -0.04 2.98 2.99 2d2sA1 TYR 739 HD2 0.01 -0.07 -0.12 -0.04 7.15 6.92 2d2sA1 TYR 739 HE2 -0.12 0.12 0.07 -0.04 6.85 6.89 2d2sA1 LYS 740 H -0.50 0.22 -0.31 -0.55 8.42 7.28 2d2sA1 LYS 740 HA -0.27 0.05 0.38 -0.75 4.32 3.73 2d2sA1 LYS 740 HB2 -0.02 0.16 0.07 -0.04 1.87 2.05 2d2sA1 LYS 740 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 2d2sA1 LYS 740 HG2 -0.56 -0.02 -0.00 -0.04 1.46 0.84 2d2sA1 LYS 740 HG3 -0.90 -0.06 0.06 -0.04 1.46 0.51 2d2sA1 LYS 740 HD2 -0.10 0.03 0.04 -0.04 1.69 1.61 2d2sA1 LYS 740 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2d2sA1 LYS 740 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2d2sA1 LYS 740 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2d2sA1 LEU 741 H -0.02 0.29 -0.29 -0.55 8.37 7.80 2d2sA1 LEU 741 HA -0.27 0.08 0.39 -0.75 4.35 3.79 2d2sA1 LEU 741 HB2 0.15 0.02 0.10 -0.04 1.64 1.87 2d2sA1 LEU 741 HB3 0.05 0.13 0.15 -0.04 1.64 1.93 2d2sA1 LEU 741 HG 0.23 0.01 -0.05 -0.04 1.64 1.78 2d2sA1 LEU 741 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2d2sA1 LEU 741 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 2d2sA1 ASP 742 H 0.00 0.45 -0.07 -0.55 8.40 8.24 2d2sA1 ASP 742 HA 0.00 0.04 0.38 -0.75 4.63 4.29 2d2sA1 ASP 742 HB2 0.04 0.06 0.11 -0.04 2.71 2.89 2d2sA1 ASP 742 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.65 2d2sA1 GLU 743 H -0.04 0.55 -0.17 -0.55 8.60 8.40 2d2sA1 GLU 743 HA -0.02 0.02 0.42 -0.75 4.29 3.95 2d2sA1 GLU 743 HB2 -0.06 0.07 0.12 -0.04 2.09 2.18 2d2sA1 GLU 743 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2d2sA1 GLU 743 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 2d2sA1 GLU 743 HG3 0.06 0.19 0.09 -0.04 2.34 2.64 2d2sA1 PHE 744 H -0.12 0.49 -0.15 -0.55 8.34 8.01 2d2sA1 PHE 744 HA -0.18 0.01 0.34 -0.75 4.62 4.04 2d2sA1 PHE 744 HB2 -0.70 0.01 0.13 -0.04 3.15 2.54 2d2sA1 PHE 744 HB3 -0.63 0.14 0.15 -0.04 3.06 2.68 2d2sA1 PHE 744 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 2d2sA1 PHE 744 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 2d2sA1 PHE 744 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 2d2sA1 ILE 745 H -0.06 0.30 -0.53 -0.55 8.25 7.42 2d2sA1 ILE 745 HA -0.20 0.08 0.36 -0.75 4.18 3.66 2d2sA1 ILE 745 HB -0.03 0.10 0.06 -0.04 1.89 1.98 2d2sA1 ILE 745 HG12 0.11 -0.04 -0.05 -0.04 1.49 1.47 2d2sA1 ILE 745 HG13 0.03 0.26 -0.04 -0.04 1.21 1.42 2d2sA1 ILE 745 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2d2sA1 ILE 745 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.79 2d2sA1 LYS 746 H -0.08 0.46 -0.09 -0.55 8.42 8.15 2d2sA1 LYS 746 HA -0.06 -0.01 0.39 -0.75 4.32 3.89 2d2sA1 LYS 746 HB2 -0.04 0.05 0.16 -0.04 1.87 2.01 2d2sA1 LYS 746 HB3 -0.05 0.09 0.14 -0.04 1.79 1.93 2d2sA1 LYS 746 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2d2sA1 LYS 746 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 2d2sA1 LYS 746 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2d2sA1 LYS 746 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2d2sA1 LYS 746 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2d2sA1 LYS 746 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 2d2sA1 LYS 747 H -0.16 0.40 -0.26 -0.55 8.42 7.85 2d2sA1 LYS 747 HA -0.09 0.10 0.64 -0.75 4.32 4.21 2d2sA1 LYS 747 HB2 -0.09 -0.03 0.12 -0.04 1.87 1.83 2d2sA1 LYS 747 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.67 2d2sA1 LYS 747 HG2 -0.18 0.11 0.04 -0.04 1.46 1.39 2d2sA1 LYS 747 HG3 -0.26 0.09 -0.15 -0.04 1.46 1.10 2d2sA1 LYS 747 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.52 2d2sA1 LYS 747 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2d2sA1 LYS 747 HE2 -0.07 0.05 -0.05 -0.04 2.99 2.88 2d2sA1 LYS 747 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2d2sA1 ASN 748 H -0.24 0.35 -0.50 -0.55 8.53 7.59 2d2sA1 ASN 748 HA -0.16 0.16 0.88 -0.75 4.76 4.90 2d2sA1 ASN 748 HB2 -0.51 0.10 0.06 -0.04 2.88 2.48 2d2sA1 ASN 748 HB3 -0.24 -0.01 0.11 -0.04 2.79 2.61 2d2sA1 ASN 748 HD21 -0.74 -0.10 -0.05 -0.04 7.03 6.10 2d2sA1 ASN 748 HD22 -1.50 0.57 0.08 -0.04 7.74 6.85 2d2sA1 SER 749 H -0.10 0.25 -0.26 -0.55 8.46 7.80 2d2sA1 SER 749 HA -0.06 0.08 0.41 -0.75 4.49 4.16 2d2sA1 SER 749 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.90 2d2sA1 SER 749 HB3 -0.04 -0.06 0.03 -0.04 3.93 3.82 2d2sA1 ASP 750 H -0.05 0.14 -0.11 -0.55 8.40 7.84 2d2sA1 ASP 750 HA -0.03 0.01 0.33 -0.75 4.63 4.19 2d2sA1 ASP 750 HB2 -0.03 0.08 -0.05 -0.04 2.71 2.66 2d2sA1 ASP 750 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 2d2sA1 LYS 751 H -0.06 0.21 -0.72 -0.55 8.42 7.29 2d2sA1 LYS 751 HA -0.02 0.15 0.92 -0.75 4.32 4.62 2d2sA1 LYS 751 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 2d2sA1 LYS 751 HB3 -0.01 0.09 0.22 -0.04 1.79 2.05 2d2sA1 LYS 751 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 2d2sA1 LYS 751 HG3 -0.04 -0.16 -0.17 -0.04 1.46 1.06 2d2sA1 LYS 751 HD2 -0.01 0.11 0.07 -0.04 1.69 1.82 2d2sA1 LYS 751 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 2d2sA1 LYS 751 HE2 -0.06 -0.07 0.03 -0.04 2.99 2.85 2d2sA1 LYS 751 HE3 -0.05 0.03 0.05 -0.04 2.99 2.98 2d2sA1 ILE 752 H -0.02 0.14 -0.15 -0.55 8.25 7.68 2d2sA1 ILE 752 HA 0.01 0.22 0.78 -0.75 4.18 4.43 2d2sA1 ILE 752 HB -0.02 0.09 0.10 -0.04 1.89 2.01 2d2sA1 ILE 752 HG12 0.01 -0.11 -0.08 -0.04 1.49 1.27 2d2sA1 ILE 752 HG13 -0.06 0.29 -0.31 -0.04 1.21 1.09 2d2sA1 ILE 752 HG23 0.01 -0.05 -0.21 -0.04 0.93 0.63 2d2sA1 ILE 752 HD13 -0.06 -0.06 -0.13 -0.04 0.88 0.59 2d2sA1 ARG 753 H -0.01 0.10 0.01 -0.55 8.46 8.00 2d2sA1 ARG 753 HA 0.00 0.01 0.22 -0.75 4.34 3.82 2d2sA1 ARG 753 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 2d2sA1 ARG 753 HB3 -0.00 0.09 0.07 -0.04 1.80 1.92 2d2sA1 ARG 753 HG2 -0.00 0.00 0.05 -0.04 1.67 1.69 2d2sA1 ARG 753 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 2d2sA1 ARG 753 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2d2sA1 ARG 753 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25