============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 19 1.000 -22.595 -1.493 18.250 -99.200 -91.000 TYR 41 0.840 -35.620 16.085 11.605 -99.200 -91.000 HIS 50 0.900 -35.750 20.218 23.586 -99.200 -91.000 PHE 58 1.000 -13.661 10.580 12.678 -99.200 -91.000 HIS 64 0.900 -15.383 2.397 16.786 -99.200 -91.000 TYR 67 0.840 -21.788 -0.742 12.953 -99.200 -91.000 TRP 68 1.040 -23.029 8.710 17.207 -99.200 -91.000 TRP6 68 1.020 -24.109 10.567 16.230 -99.200 -91.000 TYR 70 0.840 -28.327 1.020 10.982 -99.200 -91.000 TYR 71 0.840 -27.707 0.964 15.711 -99.200 -91.000 HIS 73 0.900 -28.347 11.609 11.059 -99.200 -91.000 TYR 83 0.840 -30.576 15.608 14.275 -99.200 -91.000 TYR 86 0.840 -22.214 21.217 13.529 -99.200 -91.000 PHE 96 1.000 -8.817 12.104 19.807 -99.200 -91.000 PHE 106 1.000 -19.622 26.930 22.783 -99.200 -91.000 TYR 113 0.840 -30.283 26.647 13.786 -99.200 -91.000 TYR 115 0.840 -26.449 23.982 16.022 -99.200 -91.000 PHE 118 1.000 -23.359 24.401 22.006 -99.200 -91.000 PHE 120 1.000 -19.881 19.560 24.346 -99.200 -91.000 HIS 131 0.900 -39.311 6.721 26.507 -99.200 -91.000 TYR 134 0.840 -27.912 11.142 22.578 -99.200 -91.000 PHE 137 1.000 -32.605 16.747 30.424 -99.200 -91.000 HIS 142 0.900 -22.618 10.690 32.725 -99.200 -91.000 PHE 150 1.000 -16.928 1.730 32.582 -99.200 -91.000 PHE 152 1.000 -26.176 -2.815 29.912 -99.200 -91.000 TYR 156 0.840 -15.316 7.667 37.854 -99.200 -91.000 TYR 159 0.840 -17.561 7.713 33.077 -99.200 -91.000 PHE 160 1.000 -20.533 15.738 32.529 -99.200 -91.000 PHE 171 1.000 -18.574 24.769 26.040 -99.200 -91.000 PHE 177 1.000 -16.620 20.320 27.758 -99.200 -91.000 TYR 181 0.840 -6.989 17.291 31.816 -99.200 -91.000 TRP 182 1.040 -1.855 18.194 24.856 -99.200 -91.000 TRP6 182 1.020 -2.558 18.672 22.643 -99.200 -91.000 TRP 184 1.040 -8.374 6.598 27.955 -99.200 -91.000 TRP6 184 1.020 -8.147 5.917 30.216 -99.200 -91.000 TYR 192 0.840 -18.276 15.267 39.107 -99.200 -91.000 PHE 197 1.000 -13.300 23.034 41.944 -99.200 -91.000 HIS 217 0.900 -12.627 1.666 21.577 -99.200 -91.000 PHE 230 1.000 -4.987 9.064 37.876 -99.200 -91.000 HIS 235 0.900 -2.750 21.259 41.373 -99.200 -91.000 TYR 250 0.840 -10.542 26.348 16.168 -99.200 -91.000 TYR 258 0.840 -18.379 13.520 3.526 -99.200 -91.000 TYR 261 0.840 -20.072 12.693 8.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o23D1 LEU 533 HA -0.01 -0.09 0.22 -0.75 4.35 3.71 1o23D1 LEU 533 HB2 -0.02 -0.06 -0.05 -0.04 1.64 1.48 1o23D1 LEU 533 HB3 -0.02 0.05 -0.22 -0.04 1.64 1.41 1o23D1 LEU 533 HG -0.02 -0.06 -0.06 -0.04 1.64 1.46 1o23D1 LEU 533 HD13 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1o23D1 LEU 533 HD23 -0.01 0.04 0.00 -0.04 0.89 0.88 1o23D1 THR 534 H -0.01 0.11 0.12 -0.55 8.28 7.95 1o23D1 THR 534 HA -0.01 0.09 0.62 -0.75 4.39 4.34 1o23D1 THR 534 HB -0.00 0.05 0.04 -0.04 4.32 4.36 1o23D1 THR 534 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 1o23D1 ALA 535 H -0.01 0.05 0.16 -0.55 8.40 8.05 1o23D1 ALA 535 HA -0.02 0.11 0.64 -0.75 4.34 4.31 1o23D1 ALA 535 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.47 1o23D1 CYS 536 H -0.02 0.52 0.20 -0.55 8.50 8.65 1o23D1 CYS 536 HA 0.01 0.05 0.41 -0.75 4.58 4.30 1o23D1 CYS 536 HB2 0.00 -0.01 -0.02 -0.04 2.97 2.91 1o23D1 CYS 536 HB3 0.03 0.06 0.01 -0.04 2.97 3.02 1o23D1 PRO 537 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1o23D1 PRO 537 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 1o23D1 PRO 537 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1o23D1 PRO 537 HG2 0.02 0.02 -0.17 -0.04 2.03 1.86 1o23D1 PRO 537 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1o23D1 PRO 537 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 1o23D1 PRO 537 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 1o23D1 GLU 538 H 0.02 0.10 0.13 -0.55 8.60 8.31 1o23D1 GLU 538 HA 0.04 0.07 0.28 -0.75 4.29 3.93 1o23D1 GLU 538 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 1o23D1 GLU 538 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 1o23D1 GLU 538 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 1o23D1 GLU 538 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1o23D1 GLU 539 H 0.03 0.02 -0.70 -0.55 8.60 7.40 1o23D1 GLU 539 HA 0.04 0.15 0.89 -0.75 4.29 4.62 1o23D1 GLU 539 HB2 0.05 0.06 -0.04 -0.04 2.09 2.11 1o23D1 GLU 539 HB3 0.05 -0.01 -0.12 -0.04 1.99 1.87 1o23D1 GLU 539 HG2 0.04 0.05 -0.01 -0.04 2.34 2.37 1o23D1 GLU 539 HG3 0.05 -0.02 -0.05 -0.04 2.34 2.28 1o23D1 SER 540 H 0.01 0.16 0.06 -0.55 8.46 8.15 1o23D1 SER 540 HA 0.02 0.11 0.40 -0.75 4.49 4.26 1o23D1 SER 540 HB2 0.02 0.12 0.04 -0.04 3.95 4.09 1o23D1 SER 540 HB3 -0.03 -0.07 0.15 -0.04 3.93 3.94 1o23D1 PRO 541 HA 0.01 0.11 0.51 -0.51 4.44 4.56 1o23D1 PRO 541 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1o23D1 PRO 541 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1o23D1 PRO 541 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1o23D1 PRO 541 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1o23D1 PRO 541 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 1o23D1 PRO 541 HD3 0.01 0.18 0.22 -0.04 3.65 4.03 1o23D1 LEU 542 H -0.01 0.08 -0.36 -0.55 8.37 7.53 1o23D1 LEU 542 HA -0.01 0.15 0.63 -0.75 4.35 4.37 1o23D1 LEU 542 HB2 -0.02 0.17 0.06 -0.04 1.64 1.81 1o23D1 LEU 542 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 1o23D1 LEU 542 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1o23D1 LEU 542 HD13 0.01 0.03 0.04 -0.04 0.93 0.96 1o23D1 LEU 542 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1o23D1 LEU 543 H -0.07 0.17 -0.26 -0.55 8.37 7.66 1o23D1 LEU 543 HA -0.11 -0.04 0.27 -0.75 4.35 3.72 1o23D1 LEU 543 HB2 -0.23 0.12 -0.03 -0.04 1.64 1.46 1o23D1 LEU 543 HB3 -0.52 -0.15 -0.19 -0.04 1.64 0.75 1o23D1 LEU 543 HG -0.34 0.06 -0.21 -0.04 1.64 1.11 1o23D1 LEU 543 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 1o23D1 LEU 543 HD23 -0.58 0.01 -0.03 -0.04 0.89 0.24 1o23D1 VAL 544 H -0.04 -0.03 0.15 -0.55 8.24 7.78 1o23D1 VAL 544 HA 0.03 0.26 0.94 -0.75 4.13 4.61 1o23D1 VAL 544 HB -0.02 0.08 -0.01 -0.04 2.12 2.13 1o23D1 VAL 544 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1o23D1 VAL 544 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1o23D1 GLY 545 H 0.09 -0.11 0.06 -0.55 8.43 7.91 1o23D1 GLY 545 HA2 0.28 -0.11 0.27 -0.51 4.01 3.94 1o23D1 GLY 545 HA3 0.08 0.23 0.69 -0.51 4.01 4.50 1o23D1 PRO 546 HA -0.03 0.41 0.70 -0.51 4.44 5.00 1o23D1 PRO 546 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.19 1o23D1 PRO 546 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 1o23D1 PRO 546 HG2 -0.02 0.06 0.10 -0.04 2.03 2.12 1o23D1 PRO 546 HG3 -0.04 -0.00 0.08 -0.04 2.03 2.02 1o23D1 PRO 546 HD2 -0.01 0.16 0.29 -0.04 3.68 4.08 1o23D1 PRO 546 HD3 -0.03 0.05 0.18 -0.04 3.65 3.80 1o23D1 MET 547 H -0.06 0.49 0.34 -0.55 8.47 8.70 1o23D1 MET 547 HA -0.03 0.15 0.86 -0.75 4.52 4.74 1o23D1 MET 547 HB2 -0.07 -0.01 -0.12 -0.04 2.15 1.91 1o23D1 MET 547 HB3 -0.02 -0.00 -0.02 -0.04 2.03 1.94 1o23D1 MET 547 HG2 -0.03 0.04 -0.23 -0.04 2.63 2.37 1o23D1 MET 547 HG3 -0.03 0.15 -0.37 -0.04 2.56 2.26 1o23D1 MET 547 HE3 -0.08 0.01 -0.35 -0.04 2.10 1.64 1o23D1 LEU 548 H -0.02 0.17 0.10 -0.55 8.37 8.08 1o23D1 LEU 548 HA -0.06 0.07 0.60 -0.75 4.35 4.20 1o23D1 LEU 548 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 1o23D1 LEU 548 HB3 0.01 0.01 0.17 -0.04 1.64 1.78 1o23D1 LEU 548 HG -0.02 -0.04 -0.22 -0.04 1.64 1.32 1o23D1 LEU 548 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.81 1o23D1 LEU 548 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1o23D1 ILE 549 H -0.15 0.21 0.15 -0.55 8.25 7.92 1o23D1 ILE 549 HA -0.37 0.21 0.88 -0.75 4.18 4.14 1o23D1 ILE 549 HB -0.29 -0.06 0.07 -0.04 1.89 1.57 1o23D1 ILE 549 HG12 -0.19 0.12 -0.26 -0.04 1.49 1.12 1o23D1 ILE 549 HG13 -0.24 0.04 -0.22 -0.04 1.21 0.75 1o23D1 ILE 549 HG23 -0.84 -0.01 -0.22 -0.04 0.93 -0.18 1o23D1 ILE 549 HD13 -0.42 0.05 -0.25 -0.04 0.88 0.22 1o23D1 GLU 550 H -0.11 0.33 0.13 -0.55 8.60 8.40 1o23D1 GLU 550 HA -0.54 0.15 0.80 -0.75 4.29 3.94 1o23D1 GLU 550 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.98 1o23D1 GLU 550 HB3 -0.11 -0.07 0.03 -0.04 1.99 1.80 1o23D1 GLU 550 HG2 -0.12 0.10 -0.17 -0.04 2.34 2.11 1o23D1 GLU 550 HG3 -0.10 -0.07 -0.66 -0.04 2.34 1.47 1o23D1 PHE 551 H -0.24 0.17 0.04 -0.55 8.34 7.76 1o23D1 PHE 551 HA -0.51 0.27 0.85 -0.75 4.62 4.48 1o23D1 PHE 551 HB2 -0.23 -0.01 0.13 -0.04 3.15 3.00 1o23D1 PHE 551 HB3 -0.75 0.03 0.12 -0.04 3.06 2.42 1o23D1 PHE 551 HD2 -0.42 0.04 -0.08 -0.04 7.28 6.77 1o23D1 PHE 551 HE2 -0.07 0.03 -0.23 -0.04 7.38 7.07 1o23D1 PHE 551 HZ -0.12 0.04 -0.25 -0.04 7.32 6.95 1o23D1 ASN 552 H 0.04 0.07 -0.19 -0.55 8.53 7.91 1o23D1 ASN 552 HA 0.09 0.23 0.90 -0.75 4.76 5.22 1o23D1 ASN 552 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 1o23D1 ASN 552 HB3 0.04 0.03 -0.00 -0.04 2.79 2.82 1o23D1 ASN 552 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 1o23D1 ASN 552 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.69 1o23D1 ILE 553 H 0.09 0.02 0.01 -0.55 8.25 7.82 1o23D1 ILE 553 HA 0.05 0.17 0.67 -0.75 4.18 4.32 1o23D1 ILE 553 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 1o23D1 ILE 553 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.30 1o23D1 ILE 553 HG13 -0.08 0.17 -0.43 -0.04 1.21 0.83 1o23D1 ILE 553 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1o23D1 ILE 553 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1o23D1 PRO 554 HA -0.08 0.01 0.37 -0.51 4.44 4.23 1o23D1 PRO 554 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.15 1o23D1 PRO 554 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1o23D1 PRO 554 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 1o23D1 PRO 554 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 1o23D1 PRO 554 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 1o23D1 PRO 554 HD3 0.04 0.25 0.31 -0.04 3.65 4.20 1o23D1 VAL 555 H -0.32 0.09 0.14 -0.55 8.24 7.60 1o23D1 VAL 555 HA -0.25 0.24 0.86 -0.75 4.13 4.23 1o23D1 VAL 555 HB -0.29 0.05 0.00 -0.04 2.12 1.84 1o23D1 VAL 555 HG13 -0.68 0.05 -0.12 -0.04 0.97 0.17 1o23D1 VAL 555 HG23 -0.13 -0.01 -0.26 -0.04 0.95 0.52 1o23D1 ASP 556 H -0.06 0.27 0.08 -0.55 8.40 8.15 1o23D1 ASP 556 HA -0.03 0.18 0.87 -0.75 4.63 4.90 1o23D1 ASP 556 HB2 -0.02 0.14 0.01 -0.04 2.71 2.80 1o23D1 ASP 556 HB3 -0.01 0.01 0.21 -0.04 2.70 2.87 1o23D1 LEU 557 H -0.01 0.27 0.03 -0.55 8.37 8.11 1o23D1 LEU 557 HA 0.04 0.12 0.34 -0.75 4.35 4.10 1o23D1 LEU 557 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1o23D1 LEU 557 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1o23D1 LEU 557 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1o23D1 LEU 557 HD13 0.03 0.01 -0.05 -0.04 0.93 0.89 1o23D1 LEU 557 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1o23D1 LYS 558 H 0.01 0.05 -0.31 -0.55 8.42 7.61 1o23D1 LYS 558 HA 0.01 0.12 0.38 -0.75 4.32 4.08 1o23D1 LYS 558 HB2 0.01 -0.05 0.04 -0.04 1.87 1.82 1o23D1 LYS 558 HB3 0.01 0.09 -0.01 -0.04 1.79 1.83 1o23D1 LYS 558 HG2 0.01 -0.09 0.03 -0.04 1.46 1.36 1o23D1 LYS 558 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1o23D1 LYS 558 HD2 0.01 0.05 0.00 -0.04 1.69 1.72 1o23D1 LYS 558 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1o23D1 LYS 558 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1o23D1 LYS 558 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1o23D1 LEU 559 H 0.01 0.08 -0.19 -0.55 8.37 7.72 1o23D1 LEU 559 HA 0.01 0.09 0.44 -0.75 4.35 4.13 1o23D1 LEU 559 HB2 0.02 0.01 0.22 -0.04 1.64 1.85 1o23D1 LEU 559 HB3 0.04 0.07 -0.04 -0.04 1.64 1.66 1o23D1 LEU 559 HG 0.01 0.01 0.03 -0.04 1.64 1.66 1o23D1 LEU 559 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1o23D1 LEU 559 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 1o23D1 VAL 560 H 0.05 0.46 -0.05 -0.55 8.24 8.15 1o23D1 VAL 560 HA 0.03 0.08 0.34 -0.75 4.13 3.83 1o23D1 VAL 560 HB 0.07 0.01 0.05 -0.04 2.12 2.20 1o23D1 VAL 560 HG13 0.06 0.03 -0.26 -0.04 0.97 0.76 1o23D1 VAL 560 HG23 0.18 0.03 -0.06 -0.04 0.95 1.06 1o23D1 GLU 561 H 0.02 0.52 -0.33 -0.55 8.60 8.25 1o23D1 GLU 561 HA -0.03 0.09 0.37 -0.75 4.29 3.96 1o23D1 GLU 561 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1o23D1 GLU 561 HB3 0.00 0.12 0.16 -0.04 1.99 2.24 1o23D1 GLU 561 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1o23D1 GLU 561 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.32 1o23D1 GLN 562 H -0.00 0.28 -0.30 -0.55 8.47 7.91 1o23D1 GLN 562 HA -0.01 0.01 0.37 -0.75 4.36 3.97 1o23D1 GLN 562 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.17 1o23D1 GLN 562 HB3 0.00 0.12 0.27 -0.04 2.02 2.37 1o23D1 GLN 562 HG2 -0.00 0.03 -0.19 -0.04 2.40 2.20 1o23D1 GLN 562 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 1o23D1 GLN 562 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1o23D1 GLN 562 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1o23D1 GLN 563 H -0.01 0.42 -0.22 -0.55 8.47 8.11 1o23D1 GLN 563 HA -0.02 0.04 0.57 -0.75 4.36 4.19 1o23D1 GLN 563 HB2 -0.04 0.07 0.06 -0.04 2.15 2.20 1o23D1 GLN 563 HB3 -0.05 -0.05 0.14 -0.04 2.02 2.02 1o23D1 GLN 563 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 1o23D1 GLN 563 HG3 0.00 0.22 -0.01 -0.04 2.39 2.55 1o23D1 GLN 563 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.93 1o23D1 GLN 563 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.58 1o23D1 ASN 564 H -0.04 0.36 -0.67 -0.55 8.53 7.64 1o23D1 ASN 564 HA -0.06 0.10 0.82 -0.75 4.76 4.87 1o23D1 ASN 564 HB2 -0.12 0.09 0.09 -0.04 2.88 2.90 1o23D1 ASN 564 HB3 -0.14 -0.11 0.12 -0.04 2.79 2.61 1o23D1 ASN 564 HD21 -0.09 -0.03 -0.11 -0.04 7.03 6.76 1o23D1 ASN 564 HD22 -0.06 0.34 -0.07 -0.04 7.74 7.91 1o23D1 PRO 565 HA -0.02 0.11 0.42 -0.51 4.44 4.43 1o23D1 PRO 565 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.22 1o23D1 PRO 565 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 1o23D1 PRO 565 HG2 0.00 -0.07 0.04 -0.04 2.03 1.96 1o23D1 PRO 565 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 1o23D1 PRO 565 HD2 -0.03 0.21 -0.28 -0.04 3.68 3.55 1o23D1 PRO 565 HD3 -0.02 0.36 -0.16 -0.04 3.65 3.78 1o23D1 LYS 566 H 0.02 0.06 -0.28 -0.55 8.42 7.67 1o23D1 LYS 566 HA 0.04 0.06 0.38 -0.75 4.32 4.04 1o23D1 LYS 566 HB2 0.18 -0.01 0.01 -0.04 1.87 2.01 1o23D1 LYS 566 HB3 0.36 0.01 0.04 -0.04 1.79 2.16 1o23D1 LYS 566 HG2 0.16 -0.02 0.03 -0.04 1.46 1.58 1o23D1 LYS 566 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 1o23D1 LYS 566 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1o23D1 LYS 566 HD3 0.04 -0.07 0.00 -0.04 1.68 1.61 1o23D1 LYS 566 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1o23D1 LYS 566 HE3 0.06 0.03 -0.00 -0.04 2.99 3.04 1o23D1 VAL 567 H -0.01 0.42 -0.31 -0.55 8.24 7.79 1o23D1 VAL 567 HA 0.05 0.12 0.64 -0.75 4.13 4.18 1o23D1 VAL 567 HB -0.15 0.08 0.12 -0.04 2.12 2.13 1o23D1 VAL 567 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 1o23D1 VAL 567 HG23 -0.19 -0.05 -0.05 -0.04 0.95 0.63 1o23D1 LYS 568 H -0.04 0.69 0.40 -0.55 8.42 8.91 1o23D1 LYS 568 HA -0.04 0.19 0.95 -0.75 4.32 4.68 1o23D1 LYS 568 HB2 -0.06 0.02 -0.00 -0.04 1.87 1.79 1o23D1 LYS 568 HB3 -0.05 -0.12 0.13 -0.04 1.79 1.72 1o23D1 LYS 568 HG2 -0.04 0.14 -0.07 -0.04 1.46 1.44 1o23D1 LYS 568 HG3 -0.08 0.13 0.13 -0.04 1.46 1.60 1o23D1 LYS 568 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.54 1o23D1 LYS 568 HD3 -0.09 0.00 0.01 -0.04 1.68 1.56 1o23D1 LYS 568 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.85 1o23D1 LYS 568 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1o23D1 LEU 569 H -0.04 0.08 0.16 -0.55 8.37 8.03 1o23D1 LEU 569 HA -0.04 -0.03 0.33 -0.75 4.35 3.85 1o23D1 LEU 569 HB2 -0.04 -0.00 0.15 -0.04 1.64 1.70 1o23D1 LEU 569 HB3 -0.05 0.02 0.07 -0.04 1.64 1.65 1o23D1 LEU 569 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 1o23D1 LEU 569 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.64 1o23D1 LEU 569 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.59 1o23D1 GLY 570 H -0.06 0.62 0.17 -0.55 8.43 8.62 1o23D1 GLY 570 HA2 -0.09 -0.12 0.25 -0.51 4.01 3.54 1o23D1 GLY 570 HA3 -0.07 0.15 0.63 -0.51 4.01 4.21 1o23D1 GLY 571 H -0.01 0.48 -0.22 -0.55 8.43 8.14 1o23D1 GLY 571 HA2 0.12 0.11 0.08 -0.51 4.01 3.81 1o23D1 GLY 571 HA3 0.17 0.03 0.25 -0.51 4.01 3.95 1o23D1 ARG 572 H -0.03 0.48 0.04 -0.55 8.46 8.40 1o23D1 ARG 572 HA -0.09 0.40 1.14 -0.75 4.34 5.04 1o23D1 ARG 572 HB2 -0.09 -0.00 -0.01 -0.04 1.90 1.76 1o23D1 ARG 572 HB3 -0.16 0.01 -0.08 -0.04 1.80 1.53 1o23D1 ARG 572 HG2 -0.03 -0.05 -0.36 -0.04 1.67 1.19 1o23D1 ARG 572 HG3 -0.07 -0.01 -0.12 -0.04 1.67 1.43 1o23D1 ARG 572 HD2 0.04 0.23 -0.13 -0.04 3.22 3.32 1o23D1 ARG 572 HD3 0.18 -0.08 -0.15 -0.04 3.22 3.12 1o23D1 TYR 573 H -0.34 0.66 0.35 -0.55 8.29 8.42 1o23D1 TYR 573 HA -0.21 0.20 0.88 -0.75 4.56 4.67 1o23D1 TYR 573 HB2 -0.35 0.00 -0.18 -0.04 3.06 2.49 1o23D1 TYR 573 HB3 -1.13 -0.04 -0.02 -0.04 2.98 1.76 1o23D1 TYR 573 HD2 -0.04 0.13 -0.23 -0.04 7.15 6.96 1o23D1 TYR 573 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 1o23D1 THR 574 H -1.01 0.35 0.16 -0.55 8.28 7.23 1o23D1 THR 574 HA -0.29 0.15 0.82 -0.75 4.39 4.31 1o23D1 THR 574 HB -0.28 -0.03 0.02 -0.04 4.32 3.99 1o23D1 THR 574 HG23 -0.13 0.05 0.01 -0.04 1.22 1.11 1o23D1 PRO 575 HA -0.15 0.01 0.54 -0.51 4.44 4.33 1o23D1 PRO 575 HB2 -0.02 0.18 0.08 -0.04 2.28 2.48 1o23D1 PRO 575 HB3 0.05 -0.05 0.10 -0.04 2.02 2.08 1o23D1 PRO 575 HG2 0.10 0.10 -0.21 -0.04 2.03 1.97 1o23D1 PRO 575 HG3 0.26 0.05 -0.06 -0.04 2.03 2.24 1o23D1 PRO 575 HD2 -0.05 0.05 0.12 -0.04 3.68 3.76 1o23D1 PRO 575 HD3 -0.04 0.34 -0.03 -0.04 3.65 3.88 1o23D1 MET 576 H -0.04 0.12 0.18 -0.55 8.47 8.18 1o23D1 MET 576 HA -0.07 0.27 0.87 -0.75 4.52 4.84 1o23D1 MET 576 HB2 -0.04 -0.01 0.19 -0.04 2.15 2.25 1o23D1 MET 576 HB3 -0.08 0.08 0.05 -0.04 2.03 2.03 1o23D1 MET 576 HG2 0.00 -0.02 0.07 -0.04 2.63 2.64 1o23D1 MET 576 HG3 -0.00 0.00 -0.13 -0.04 2.56 2.39 1o23D1 MET 576 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1o23D1 ASP 577 H -0.01 -0.05 -0.12 -0.55 8.40 7.67 1o23D1 ASP 577 HA -0.00 0.21 0.93 -0.75 4.63 5.01 1o23D1 ASP 577 HB2 0.02 0.01 -0.01 -0.04 2.71 2.68 1o23D1 ASP 577 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1o23D1 CYS 578 H -0.00 -0.02 0.04 -0.55 8.50 7.96 1o23D1 CYS 578 HA -0.01 0.26 0.66 -0.75 4.58 4.74 1o23D1 CYS 578 HB2 -0.00 0.02 -0.28 -0.04 2.97 2.66 1o23D1 CYS 578 HB3 0.00 0.04 -0.28 -0.04 2.97 2.69 1o23D1 ILE 579 H -0.02 0.47 0.17 -0.55 8.25 8.33 1o23D1 ILE 579 HA -0.02 0.18 0.84 -0.75 4.18 4.42 1o23D1 ILE 579 HB -0.02 -0.06 -0.03 -0.04 1.89 1.74 1o23D1 ILE 579 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 1o23D1 ILE 579 HG13 -0.02 -0.01 -0.33 -0.04 1.21 0.81 1o23D1 ILE 579 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.72 1o23D1 ILE 579 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.73 1o23D1 SER 580 H -0.01 0.23 0.13 -0.55 8.46 8.26 1o23D1 SER 580 HA -0.07 0.15 0.90 -0.75 4.49 4.71 1o23D1 SER 580 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 1o23D1 SER 580 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 1o23D1 PRO 581 HA -0.10 0.11 0.48 -0.51 4.44 4.42 1o23D1 PRO 581 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.11 1o23D1 PRO 581 HB3 -0.14 0.02 0.09 -0.04 2.02 1.94 1o23D1 PRO 581 HG2 -1.23 0.03 0.01 -0.04 2.03 0.80 1o23D1 PRO 581 HG3 -0.32 0.05 0.06 -0.04 2.03 1.78 1o23D1 PRO 581 HD2 -0.39 0.16 0.26 -0.04 3.68 3.67 1o23D1 PRO 581 HD3 -0.18 0.20 0.26 -0.04 3.65 3.88 1o23D1 HIS 582 H -0.30 0.14 -0.22 -0.55 8.41 7.49 1o23D1 HIS 582 HA 0.03 0.08 0.69 -0.75 4.63 4.68 1o23D1 HIS 582 HB2 0.07 0.00 0.20 -0.04 3.26 3.49 1o23D1 HIS 582 HB3 0.05 -0.05 0.00 -0.04 3.20 3.16 1o23D1 HIS 582 HD2 -0.03 -0.01 -0.13 -0.04 6.97 6.76 1o23D1 HIS 582 HE1 -0.04 0.10 -0.00 -0.04 7.75 7.77 1o23D1 LYS 583 H 0.11 0.17 0.12 -0.55 8.42 8.27 1o23D1 LYS 583 HA 0.24 0.41 0.92 -0.75 4.32 5.13 1o23D1 LYS 583 HB2 0.04 -0.29 0.39 -0.04 1.87 1.97 1o23D1 LYS 583 HB3 0.12 0.05 0.11 -0.04 1.79 2.03 1o23D1 LYS 583 HG2 0.13 0.07 -0.05 -0.04 1.46 1.56 1o23D1 LYS 583 HG3 0.02 0.01 -0.11 -0.04 1.46 1.34 1o23D1 LYS 583 HD2 -0.16 0.03 0.11 -0.04 1.69 1.63 1o23D1 LYS 583 HD3 -0.45 0.01 0.00 -0.04 1.68 1.21 1o23D1 LYS 583 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1o23D1 LYS 583 HE3 -0.05 0.00 0.00 -0.04 2.99 2.90 1o23D1 VAL 584 H 0.27 0.44 -0.00 -0.55 8.24 8.40 1o23D1 VAL 584 HA -0.04 0.24 0.93 -0.75 4.13 4.50 1o23D1 VAL 584 HB 0.19 -0.03 -0.03 -0.04 2.12 2.21 1o23D1 VAL 584 HG13 0.01 0.03 -0.30 -0.04 0.97 0.66 1o23D1 VAL 584 HG23 0.13 0.04 -0.16 -0.04 0.95 0.91 1o23D1 ALA 585 H -0.53 0.59 0.44 -0.55 8.40 8.36 1o23D1 ALA 585 HA -0.45 0.17 0.94 -0.75 4.34 4.25 1o23D1 ALA 585 HB3 -1.34 -0.01 0.09 -0.04 1.41 0.12 1o23D1 ILE 586 H 0.12 0.85 0.42 -0.55 8.25 9.09 1o23D1 ILE 586 HA -0.04 0.23 1.09 -0.75 4.18 4.71 1o23D1 ILE 586 HB 0.19 -0.04 0.23 -0.04 1.89 2.23 1o23D1 ILE 586 HG12 0.14 0.00 -0.13 -0.04 1.49 1.46 1o23D1 ILE 586 HG13 0.15 0.02 -0.20 -0.04 1.21 1.14 1o23D1 ILE 586 HG23 0.24 -0.01 -0.10 -0.04 0.93 1.02 1o23D1 ILE 586 HD13 0.17 -0.00 -0.10 -0.04 0.88 0.91 1o23D1 ILE 587 H -0.11 0.73 0.41 -0.55 8.25 8.73 1o23D1 ILE 587 HA 0.04 0.20 1.02 -0.75 4.18 4.69 1o23D1 ILE 587 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 1o23D1 ILE 587 HG12 -0.07 0.02 -0.21 -0.04 1.49 1.20 1o23D1 ILE 587 HG13 -0.17 -0.01 -0.42 -0.04 1.21 0.57 1o23D1 ILE 587 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.95 1o23D1 ILE 587 HD13 -0.03 -0.01 -0.30 -0.04 0.88 0.50 1o23D1 ILE 588 H -0.01 0.53 0.35 -0.55 8.25 8.57 1o23D1 ILE 588 HA -0.02 0.50 1.18 -0.75 4.18 5.09 1o23D1 ILE 588 HB -0.21 -0.07 0.22 -0.04 1.89 1.78 1o23D1 ILE 588 HG12 -0.54 0.17 -0.17 -0.04 1.49 0.90 1o23D1 ILE 588 HG13 -0.38 -0.03 -0.33 -0.04 1.21 0.43 1o23D1 ILE 588 HG23 -0.12 -0.00 -0.18 -0.04 0.93 0.59 1o23D1 ILE 588 HD13 -1.43 -0.03 -0.12 -0.04 0.88 -0.74 1o23D1 PRO 589 HA 0.16 0.11 0.50 -0.51 4.44 4.70 1o23D1 PRO 589 HB2 0.37 -0.07 0.03 -0.04 2.28 2.58 1o23D1 PRO 589 HB3 0.14 0.09 0.09 -0.04 2.02 2.30 1o23D1 PRO 589 HG2 0.16 -0.09 0.11 -0.04 2.03 2.17 1o23D1 PRO 589 HG3 0.14 -0.03 0.01 -0.04 2.03 2.12 1o23D1 PRO 589 HD2 0.07 0.39 0.22 -0.04 3.68 4.31 1o23D1 PRO 589 HD3 0.14 0.14 0.02 -0.04 3.65 3.90 1o23D1 PHE 590 H 0.31 0.43 0.37 -0.55 8.34 8.89 1o23D1 PHE 590 HA 0.14 0.02 0.75 -0.75 4.62 4.78 1o23D1 PHE 590 HB2 0.00 0.19 -0.52 -0.04 3.15 2.78 1o23D1 PHE 590 HB3 0.06 0.04 -0.42 -0.04 3.06 2.70 1o23D1 PHE 590 HD2 0.00 0.07 -0.23 -0.04 7.28 7.08 1o23D1 PHE 590 HE2 -0.02 0.07 -0.26 -0.04 7.38 7.13 1o23D1 PHE 590 HZ -0.03 -0.05 -0.12 -0.04 7.32 7.09 1o23D1 ARG 591 H -0.78 0.17 0.01 -0.55 8.46 7.30 1o23D1 ARG 591 HA -0.11 0.04 0.40 -0.75 4.34 3.92 1o23D1 ARG 591 HB2 0.47 0.02 -0.11 -0.04 1.90 2.25 1o23D1 ARG 591 HB3 0.07 -0.00 0.03 -0.04 1.80 1.86 1o23D1 ARG 591 HG2 0.09 -0.07 0.17 -0.04 1.67 1.82 1o23D1 ARG 591 HG3 0.18 0.16 0.15 -0.04 1.67 2.12 1o23D1 ARG 591 HD2 0.03 -0.10 -0.09 -0.04 3.22 3.02 1o23D1 ARG 591 HD3 0.09 0.20 -0.00 -0.04 3.22 3.48 1o23D1 ASN 592 H -0.24 0.18 0.12 -0.55 8.53 8.04 1o23D1 ASN 592 HA -0.15 -0.01 0.37 -0.75 4.76 4.22 1o23D1 ASN 592 HB2 -0.16 0.18 -0.08 -0.04 2.88 2.78 1o23D1 ASN 592 HB3 -0.12 -0.01 0.23 -0.04 2.79 2.85 1o23D1 ASN 592 HD21 0.00 0.06 -0.01 -0.04 7.03 7.05 1o23D1 ASN 592 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.64 1o23D1 ARG 593 H -1.05 0.07 -0.21 -0.55 8.46 6.72 1o23D1 ARG 593 HA -0.33 0.28 0.95 -0.75 4.34 4.49 1o23D1 ARG 593 HB2 -0.52 -0.02 -0.00 -0.04 1.90 1.31 1o23D1 ARG 593 HB3 -0.13 -0.05 0.16 -0.04 1.80 1.73 1o23D1 ARG 593 HG2 -0.43 0.26 -0.30 -0.04 1.67 1.16 1o23D1 ARG 593 HG3 -0.27 -0.03 -0.03 -0.04 1.67 1.30 1o23D1 ARG 593 HD2 -0.48 -0.09 0.03 -0.04 3.22 2.64 1o23D1 ARG 593 HD3 -0.39 0.20 0.08 -0.04 3.22 3.06 1o23D1 GLN 594 H 0.04 0.15 -0.11 -0.55 8.47 8.01 1o23D1 GLN 594 HA 0.24 0.09 0.29 -0.75 4.36 4.24 1o23D1 GLN 594 HB2 0.15 0.00 0.09 -0.04 2.15 2.35 1o23D1 GLN 594 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1o23D1 GLN 594 HG2 0.04 0.05 -0.04 -0.04 2.40 2.42 1o23D1 GLN 594 HG3 0.02 0.01 -0.16 -0.04 2.39 2.22 1o23D1 GLN 594 HE21 -0.05 0.05 -0.07 -0.04 6.97 6.86 1o23D1 GLN 594 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.57 1o23D1 GLU 595 H -0.03 0.13 -0.18 -0.55 8.60 7.97 1o23D1 GLU 595 HA 0.02 0.07 0.39 -0.75 4.29 4.02 1o23D1 GLU 595 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.03 1o23D1 GLU 595 HB3 0.12 0.09 -0.05 -0.04 1.99 2.11 1o23D1 GLU 595 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1o23D1 GLU 595 HG3 0.02 0.07 0.01 -0.04 2.34 2.41 1o23D1 HIS 596 H -0.04 0.12 -0.23 -0.55 8.41 7.72 1o23D1 HIS 596 HA 0.16 0.07 0.45 -0.75 4.63 4.56 1o23D1 HIS 596 HB2 0.02 0.06 0.05 -0.04 3.26 3.36 1o23D1 HIS 596 HB3 0.05 0.14 -0.16 -0.04 3.20 3.19 1o23D1 HIS 596 HD2 0.04 -0.03 -0.16 -0.04 6.97 6.77 1o23D1 HIS 596 HE1 -0.21 0.02 -0.09 -0.04 7.75 7.42 1o23D1 LEU 597 H 0.18 0.39 -0.20 -0.55 8.37 8.20 1o23D1 LEU 597 HA 0.16 0.08 0.33 -0.75 4.35 4.17 1o23D1 LEU 597 HB2 0.17 -0.01 0.05 -0.04 1.64 1.80 1o23D1 LEU 597 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 1o23D1 LEU 597 HG -0.30 -0.03 -0.07 -0.04 1.64 1.20 1o23D1 LEU 597 HD13 -0.71 -0.02 -0.13 -0.04 0.93 0.03 1o23D1 LEU 597 HD23 -0.27 0.01 -0.03 -0.04 0.89 0.56 1o23D1 LYS 598 H 0.07 0.42 -0.21 -0.55 8.42 8.15 1o23D1 LYS 598 HA 0.06 0.01 0.43 -0.75 4.32 4.07 1o23D1 LYS 598 HB2 -0.12 0.14 0.14 -0.04 1.87 1.99 1o23D1 LYS 598 HB3 -0.15 -0.06 -0.01 -0.04 1.79 1.53 1o23D1 LYS 598 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 1o23D1 LYS 598 HG3 -0.02 0.10 -0.00 -0.04 1.46 1.50 1o23D1 LYS 598 HD2 -0.07 0.03 -0.01 -0.04 1.69 1.60 1o23D1 LYS 598 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1o23D1 LYS 598 HE2 -0.03 -0.06 -0.07 -0.04 2.99 2.79 1o23D1 LYS 598 HE3 -0.11 0.03 0.04 -0.04 2.99 2.92 1o23D1 TYR 599 H 0.20 0.36 -0.20 -0.55 8.29 8.09 1o23D1 TYR 599 HA 0.21 0.02 0.43 -0.75 4.56 4.47 1o23D1 TYR 599 HB2 0.18 0.13 0.18 -0.04 3.06 3.51 1o23D1 TYR 599 HB3 0.43 -0.01 -0.04 -0.04 2.98 3.31 1o23D1 TYR 599 HD2 0.19 0.03 0.02 -0.04 7.15 7.35 1o23D1 TYR 599 HE2 0.05 0.04 -0.06 -0.04 6.85 6.85 1o23D1 TRP 600 H 0.47 0.50 -0.14 -0.55 7.97 8.25 1o23D1 TRP 600 HA 0.21 0.03 0.36 -0.75 4.62 4.47 1o23D1 TRP 600 HB2 0.11 0.23 0.11 -0.04 3.23 3.64 1o23D1 TRP 600 HB3 0.05 0.02 0.13 -0.04 3.23 3.39 1o23D1 TRP 600 HD1 0.09 0.03 -0.12 -0.04 7.22 7.17 1o23D1 TRP 600 HE1 0.12 0.02 -0.03 -0.04 10.20 10.26 1o23D1 TRP 600 HE3 -0.07 0.02 -0.33 -0.04 7.59 7.17 1o23D1 TRP 600 HZ2 0.06 0.00 -0.09 -0.04 7.44 7.38 1o23D1 TRP 600 HZ3 -0.22 0.04 -0.09 -0.04 7.13 6.83 1o23D1 TRP 600 HH2 -0.11 0.03 -0.08 -0.04 7.19 6.98 1o23D1 LEU 601 H 0.39 0.61 -0.08 -0.55 8.37 8.74 1o23D1 LEU 601 HA 0.10 0.02 0.41 -0.75 4.35 4.13 1o23D1 LEU 601 HB2 0.22 -0.02 0.09 -0.04 1.64 1.89 1o23D1 LEU 601 HB3 0.36 -0.00 -0.03 -0.04 1.64 1.92 1o23D1 LEU 601 HG 0.30 0.13 0.05 -0.04 1.64 2.07 1o23D1 LEU 601 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.72 1o23D1 LEU 601 HD23 0.39 0.01 -0.09 -0.04 0.89 1.16 1o23D1 TYR 602 H 0.22 0.65 -0.11 -0.55 8.29 8.49 1o23D1 TYR 602 HA -0.05 -0.06 0.32 -0.75 4.56 4.01 1o23D1 TYR 602 HB2 -0.10 -0.09 0.10 -0.04 3.06 2.92 1o23D1 TYR 602 HB3 -0.11 0.11 0.15 -0.04 2.98 3.09 1o23D1 TYR 602 HD2 -0.82 -0.02 -0.06 -0.04 7.15 6.21 1o23D1 TYR 602 HE2 -0.37 -0.03 -0.02 -0.04 6.85 6.39 1o23D1 TYR 603 H 0.10 0.39 -0.41 -0.55 8.29 7.82 1o23D1 TYR 603 HA -0.27 0.12 0.76 -0.75 4.56 4.41 1o23D1 TYR 603 HB2 -0.07 0.10 0.12 -0.04 3.06 3.18 1o23D1 TYR 603 HB3 -0.16 -0.03 -0.08 -0.04 2.98 2.66 1o23D1 TYR 603 HD2 0.14 0.09 -0.01 -0.04 7.15 7.33 1o23D1 TYR 603 HE2 0.18 0.04 0.02 -0.04 6.85 7.05 1o23D1 LEU 604 H -0.48 0.86 0.19 -0.55 8.37 8.39 1o23D1 LEU 604 HA -0.54 0.00 0.39 -0.75 4.35 3.45 1o23D1 LEU 604 HB2 -1.94 0.22 0.13 -0.04 1.64 0.00 1o23D1 LEU 604 HB3 -1.29 -0.05 -0.07 -0.04 1.64 0.19 1o23D1 LEU 604 HG -1.70 -0.02 -0.01 -0.04 1.64 -0.13 1o23D1 LEU 604 HD13 -0.80 -0.01 -0.01 -0.04 0.93 0.07 1o23D1 LEU 604 HD23 -0.97 -0.01 0.06 -0.04 0.89 -0.07 1o23D1 HIS 605 H -0.28 0.39 -0.08 -0.55 8.41 7.89 1o23D1 HIS 605 HA -0.14 -0.02 0.30 -0.75 4.63 4.01 1o23D1 HIS 605 HB2 -0.09 0.22 0.07 -0.04 3.26 3.42 1o23D1 HIS 605 HB3 -0.05 -0.01 -0.08 -0.04 3.20 3.03 1o23D1 HIS 605 HD2 0.11 -0.07 -0.03 -0.04 6.97 6.94 1o23D1 HIS 605 HE1 0.37 0.06 -0.04 -0.04 7.75 8.10 1o23D1 PRO 606 HA -0.11 0.04 0.44 -0.51 4.44 4.30 1o23D1 PRO 606 HB2 -0.15 0.05 0.06 -0.04 2.28 2.21 1o23D1 PRO 606 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.92 1o23D1 PRO 606 HG2 -0.27 0.09 0.10 -0.04 2.03 1.91 1o23D1 PRO 606 HG3 -0.14 0.02 0.02 -0.04 2.03 1.88 1o23D1 PRO 606 HD2 -0.19 0.28 -0.32 -0.04 3.68 3.41 1o23D1 PRO 606 HD3 -0.06 0.09 -0.03 -0.04 3.65 3.61 1o23D1 ILE 607 H -0.21 0.42 -0.25 -0.55 8.25 7.66 1o23D1 ILE 607 HA -0.15 -0.02 0.41 -0.75 4.18 3.67 1o23D1 ILE 607 HB -0.34 0.14 0.13 -0.04 1.89 1.79 1o23D1 ILE 607 HG12 -0.13 -0.11 -0.04 -0.04 1.49 1.17 1o23D1 ILE 607 HG13 -0.14 0.03 0.02 -0.04 1.21 1.08 1o23D1 ILE 607 HG23 -0.26 -0.03 -0.18 -0.04 0.93 0.41 1o23D1 ILE 607 HD13 -0.16 -0.00 -0.14 -0.04 0.88 0.53 1o23D1 LEU 608 H -0.33 0.77 0.01 -0.55 8.37 8.27 1o23D1 LEU 608 HA -0.25 0.00 0.39 -0.75 4.35 3.74 1o23D1 LEU 608 HB2 -0.74 0.08 -0.01 -0.04 1.64 0.93 1o23D1 LEU 608 HB3 -0.87 -0.05 -0.03 -0.04 1.64 0.65 1o23D1 LEU 608 HG -0.57 0.15 0.01 -0.04 1.64 1.18 1o23D1 LEU 608 HD13 -0.68 -0.02 -0.22 -0.04 0.93 -0.03 1o23D1 LEU 608 HD23 -0.40 -0.02 -0.06 -0.04 0.89 0.38 1o23D1 GLN 609 H -0.14 0.49 -0.33 -0.55 8.47 7.94 1o23D1 GLN 609 HA -0.14 0.04 0.48 -0.75 4.36 3.98 1o23D1 GLN 609 HB2 -0.19 0.19 0.16 -0.04 2.15 2.26 1o23D1 GLN 609 HB3 -0.26 -0.07 -0.02 -0.04 2.02 1.63 1o23D1 GLN 609 HG2 -2.10 -0.05 -0.04 -0.04 2.40 0.16 1o23D1 GLN 609 HG3 -0.40 0.01 -0.05 -0.04 2.39 1.91 1o23D1 GLN 609 HE21 -0.12 -0.08 -0.05 -0.04 6.97 6.68 1o23D1 GLN 609 HE22 -0.33 -0.03 -0.05 -0.04 7.69 7.24 1o23D1 ARG 610 H -0.10 0.55 -0.04 -0.55 8.46 8.32 1o23D1 ARG 610 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1o23D1 ARG 610 HB2 -0.09 0.11 0.16 -0.04 1.90 2.04 1o23D1 ARG 610 HB3 -0.07 -0.10 -0.14 -0.04 1.80 1.45 1o23D1 ARG 610 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.52 1o23D1 ARG 610 HG3 -0.06 0.07 0.03 -0.04 1.67 1.66 1o23D1 ARG 610 HD2 -0.07 -0.12 -0.08 -0.04 3.22 2.91 1o23D1 ARG 610 HD3 -0.05 0.09 -0.06 -0.04 3.22 3.17 1o23D1 GLN 611 H -0.05 0.37 -0.59 -0.55 8.47 7.65 1o23D1 GLN 611 HA -0.02 0.01 0.48 -0.75 4.36 4.07 1o23D1 GLN 611 HB2 -0.02 0.09 0.02 -0.04 2.15 2.20 1o23D1 GLN 611 HB3 0.00 -0.10 0.07 -0.04 2.02 1.96 1o23D1 GLN 611 HG2 -0.07 0.02 -0.03 -0.04 2.40 2.29 1o23D1 GLN 611 HG3 -0.11 0.37 0.03 -0.04 2.39 2.64 1o23D1 GLN 611 HE21 0.08 0.23 -0.40 -0.04 6.97 6.83 1o23D1 GLN 611 HE22 -0.03 0.36 -0.29 -0.04 7.69 7.70 1o23D1 GLN 612 H 0.08 0.58 -0.64 -0.55 8.47 7.94 1o23D1 GLN 612 HA 0.20 0.02 0.34 -0.75 4.36 4.17 1o23D1 GLN 612 HB2 0.09 0.12 -0.12 -0.04 2.15 2.20 1o23D1 GLN 612 HB3 0.09 -0.11 0.12 -0.04 2.02 2.08 1o23D1 GLN 612 HG2 0.08 -0.01 0.03 -0.04 2.40 2.46 1o23D1 GLN 612 HG3 0.05 0.15 -0.16 -0.04 2.39 2.39 1o23D1 GLN 612 HE21 0.03 -0.01 0.04 -0.04 6.97 6.98 1o23D1 GLN 612 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 1o23D1 LEU 613 H 0.28 0.28 -0.03 -0.55 8.37 8.36 1o23D1 LEU 613 HA 0.25 0.14 0.89 -0.75 4.35 4.87 1o23D1 LEU 613 HB2 0.34 -0.03 -0.08 -0.04 1.64 1.83 1o23D1 LEU 613 HB3 0.25 -0.05 -0.03 -0.04 1.64 1.77 1o23D1 LEU 613 HG 0.10 0.02 -0.36 -0.04 1.64 1.36 1o23D1 LEU 613 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1o23D1 LEU 613 HD23 0.11 0.00 -0.18 -0.04 0.89 0.78 1o23D1 ASP 614 H 0.23 0.53 0.25 -0.55 8.40 8.86 1o23D1 ASP 614 HA 0.08 0.23 0.93 -0.75 4.63 5.12 1o23D1 ASP 614 HB2 0.07 -0.05 0.14 -0.04 2.71 2.82 1o23D1 ASP 614 HB3 0.15 0.06 0.28 -0.04 2.70 3.15 1o23D1 TYR 615 H 0.08 0.30 0.07 -0.55 8.29 8.19 1o23D1 TYR 615 HA 0.28 0.33 1.26 -0.75 4.56 5.68 1o23D1 TYR 615 HB2 0.17 0.02 0.03 -0.04 3.06 3.24 1o23D1 TYR 615 HB3 0.17 -0.10 -0.18 -0.04 2.98 2.82 1o23D1 TYR 615 HD2 0.20 0.03 -0.33 -0.04 7.15 7.01 1o23D1 TYR 615 HE2 0.10 0.01 -0.24 -0.04 6.85 6.68 1o23D1 GLY 616 H 0.40 0.51 0.43 -0.55 8.43 9.23 1o23D1 GLY 616 HA2 0.20 0.36 0.97 -0.51 4.01 5.03 1o23D1 GLY 616 HA3 0.49 -0.04 0.30 -0.51 4.01 4.25 1o23D1 ILE 617 H 0.14 0.60 0.30 -0.55 8.25 8.74 1o23D1 ILE 617 HA 0.21 0.10 1.00 -0.75 4.18 4.74 1o23D1 ILE 617 HB 0.24 0.02 0.40 -0.04 1.89 2.50 1o23D1 ILE 617 HG12 0.54 0.21 0.08 -0.04 1.49 2.28 1o23D1 ILE 617 HG13 0.30 -0.02 0.05 -0.04 1.21 1.49 1o23D1 ILE 617 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 1o23D1 ILE 617 HD13 0.37 -0.02 -0.17 -0.04 0.88 1.02 1o23D1 TYR 618 H 0.21 0.83 0.45 -0.55 8.29 9.22 1o23D1 TYR 618 HA 0.07 0.24 1.13 -0.75 4.56 5.25 1o23D1 TYR 618 HB2 -0.03 0.01 0.13 -0.04 3.06 3.13 1o23D1 TYR 618 HB3 0.02 -0.09 -0.01 -0.04 2.98 2.86 1o23D1 TYR 618 HD2 -0.01 0.04 -0.17 -0.04 7.15 6.98 1o23D1 TYR 618 HE2 0.04 0.00 -0.10 -0.04 6.85 6.75 1o23D1 VAL 619 H 0.08 0.78 0.42 -0.55 8.24 8.96 1o23D1 VAL 619 HA -0.07 0.22 1.04 -0.75 4.13 4.57 1o23D1 VAL 619 HB -0.08 -0.02 0.19 -0.04 2.12 2.16 1o23D1 VAL 619 HG13 -0.61 -0.02 -0.21 -0.04 0.97 0.09 1o23D1 VAL 619 HG23 -0.41 0.01 -0.19 -0.04 0.95 0.32 1o23D1 ILE 620 H 0.07 0.46 0.10 -0.55 8.25 8.34 1o23D1 ILE 620 HA 0.09 0.19 0.82 -0.75 4.18 4.52 1o23D1 ILE 620 HB 0.07 -0.11 0.16 -0.04 1.89 1.97 1o23D1 ILE 620 HG12 0.09 -0.01 -0.09 -0.04 1.49 1.44 1o23D1 ILE 620 HG13 0.06 0.08 0.01 -0.04 1.21 1.32 1o23D1 ILE 620 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1o23D1 ILE 620 HD13 0.11 -0.02 -0.29 -0.04 0.88 0.64 1o23D1 ASN 621 H 0.12 0.55 0.24 -0.55 8.53 8.90 1o23D1 ASN 621 HA 0.38 0.21 0.67 -0.75 4.76 5.27 1o23D1 ASN 621 HB2 0.20 -0.04 -0.11 -0.04 2.88 2.89 1o23D1 ASN 621 HB3 0.16 -0.02 -0.03 -0.04 2.79 2.87 1o23D1 ASN 621 HD21 0.18 -0.01 -0.12 -0.04 7.03 7.04 1o23D1 ASN 621 HD22 0.16 -0.04 -0.12 -0.04 7.74 7.70 1o23D1 GLN 622 H 0.18 0.62 0.43 -0.55 8.47 9.15 1o23D1 GLN 622 HA 0.07 0.06 0.70 -0.75 4.36 4.43 1o23D1 GLN 622 HB2 -0.12 -0.07 0.17 -0.04 2.15 2.09 1o23D1 GLN 622 HB3 0.08 -0.03 0.18 -0.04 2.02 2.21 1o23D1 GLN 622 HG2 0.08 0.28 -0.07 -0.04 2.40 2.64 1o23D1 GLN 622 HG3 0.03 -0.09 0.10 -0.04 2.39 2.38 1o23D1 GLN 622 HE21 0.20 0.41 -0.11 -0.04 6.97 7.43 1o23D1 GLN 622 HE22 0.14 0.00 -0.12 -0.04 7.69 7.67 1o23D1 ALA 623 H 0.09 0.87 0.50 -0.55 8.40 9.32 1o23D1 ALA 623 HA 0.10 0.04 0.59 -0.75 4.34 4.31 1o23D1 ALA 623 HB3 0.08 -0.04 -0.01 -0.04 1.41 1.39 1o23D1 GLY 624 H 0.07 0.07 0.18 -0.55 8.43 8.20 1o23D1 GLY 624 HA2 0.05 0.00 0.34 -0.51 4.01 3.90 1o23D1 GLY 624 HA3 0.06 0.12 0.74 -0.51 4.01 4.42 1o23D1 GLU 625 H 0.05 0.07 0.17 -0.55 8.60 8.34 1o23D1 GLU 625 HA 0.07 0.24 0.72 -0.75 4.29 4.56 1o23D1 GLU 625 HB2 0.03 -0.01 0.17 -0.04 2.09 2.25 1o23D1 GLU 625 HB3 0.04 0.05 -0.07 -0.04 1.99 1.96 1o23D1 GLU 625 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.22 1o23D1 GLU 625 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 1o23D1 SER 626 H 0.06 0.09 0.10 -0.55 8.46 8.16 1o23D1 SER 626 HA 0.03 0.11 0.76 -0.75 4.49 4.64 1o23D1 SER 626 HB2 -0.05 -0.07 0.22 -0.04 3.95 4.01 1o23D1 SER 626 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 1o23D1 MET 627 H 0.04 0.02 0.18 -0.55 8.47 8.16 1o23D1 MET 627 HA 0.19 0.24 0.52 -0.75 4.52 4.72 1o23D1 MET 627 HB2 0.15 -0.03 0.11 -0.04 2.15 2.34 1o23D1 MET 627 HB3 0.34 0.01 -0.01 -0.04 2.03 2.33 1o23D1 MET 627 HG2 0.04 -0.04 0.13 -0.04 2.63 2.72 1o23D1 MET 627 HG3 0.11 0.01 0.00 -0.04 2.56 2.64 1o23D1 MET 627 HE3 0.05 -0.01 0.06 -0.04 2.10 2.16 1o23D1 PHE 628 H 0.35 0.59 0.42 -0.55 8.34 9.15 1o23D1 PHE 628 HA 0.16 0.13 0.45 -0.75 4.62 4.61 1o23D1 PHE 628 HB2 0.09 0.12 0.04 -0.04 3.15 3.36 1o23D1 PHE 628 HB3 0.11 -0.13 0.06 -0.04 3.06 3.06 1o23D1 PHE 628 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.17 1o23D1 PHE 628 HE2 0.00 -0.01 -0.23 -0.04 7.38 7.10 1o23D1 PHE 628 HZ 0.02 -0.03 -0.28 -0.04 7.32 6.99 1o23D1 ASN 629 H -0.82 0.17 0.05 -0.55 8.53 7.38 1o23D1 ASN 629 HA -0.18 0.24 0.90 -0.75 4.76 4.97 1o23D1 ASN 629 HB2 -0.57 0.13 -0.17 -0.04 2.88 2.23 1o23D1 ASN 629 HB3 -0.43 -0.04 0.17 -0.04 2.79 2.45 1o23D1 ASN 629 HD21 -1.47 0.40 -0.07 -0.04 7.03 5.85 1o23D1 ASN 629 HD22 -4.11 -0.02 -0.14 -0.04 7.74 3.43 1o23D1 ARG 630 H 0.08 0.21 -0.03 -0.55 8.46 8.16 1o23D1 ARG 630 HA -0.00 0.06 0.36 -0.75 4.34 4.00 1o23D1 ARG 630 HB2 0.33 0.02 0.07 -0.04 1.90 2.28 1o23D1 ARG 630 HB3 0.02 -0.05 0.11 -0.04 1.80 1.84 1o23D1 ARG 630 HG2 -0.03 0.04 -0.28 -0.04 1.67 1.36 1o23D1 ARG 630 HG3 0.12 0.04 -0.06 -0.04 1.67 1.73 1o23D1 ARG 630 HD2 0.08 0.00 -0.01 -0.04 3.22 3.26 1o23D1 ARG 630 HD3 -0.05 -0.09 -0.03 -0.04 3.22 3.01 1o23D1 ALA 631 H -0.13 0.11 -0.04 -0.55 8.40 7.79 1o23D1 ALA 631 HA -0.06 0.05 0.36 -0.75 4.34 3.93 1o23D1 ALA 631 HB3 -0.17 0.01 0.03 -0.04 1.41 1.25 1o23D1 LYS 632 H -0.22 0.10 -0.33 -0.55 8.42 7.43 1o23D1 LYS 632 HA -0.09 0.11 0.40 -0.75 4.32 3.99 1o23D1 LYS 632 HB2 -0.35 0.04 0.14 -0.04 1.87 1.65 1o23D1 LYS 632 HB3 -0.28 0.07 0.12 -0.04 1.79 1.66 1o23D1 LYS 632 HG2 -0.09 -0.06 -0.07 -0.04 1.46 1.19 1o23D1 LYS 632 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.39 1o23D1 LYS 632 HD2 -0.27 0.08 0.08 -0.04 1.69 1.54 1o23D1 LYS 632 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 1o23D1 LYS 632 HE2 0.10 -0.01 0.16 -0.04 2.99 3.20 1o23D1 LYS 632 HE3 0.06 -0.12 0.11 -0.04 2.99 2.99 1o23D1 LEU 633 H -0.16 0.48 -0.05 -0.55 8.37 8.09 1o23D1 LEU 633 HA -0.09 0.00 0.34 -0.75 4.35 3.85 1o23D1 LEU 633 HB2 -0.06 0.10 0.16 -0.04 1.64 1.80 1o23D1 LEU 633 HB3 -0.01 -0.00 0.10 -0.04 1.64 1.68 1o23D1 LEU 633 HG -0.27 0.18 0.11 -0.04 1.64 1.62 1o23D1 LEU 633 HD13 -0.56 -0.05 -0.01 -0.04 0.93 0.27 1o23D1 LEU 633 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 1o23D1 LEU 634 H 0.03 0.34 -0.38 -0.55 8.37 7.82 1o23D1 LEU 634 HA 0.23 0.01 0.38 -0.75 4.35 4.21 1o23D1 LEU 634 HB2 0.24 0.15 0.11 -0.04 1.64 2.10 1o23D1 LEU 634 HB3 0.20 -0.01 -0.02 -0.04 1.64 1.77 1o23D1 LEU 634 HG 0.08 0.20 -0.07 -0.04 1.64 1.81 1o23D1 LEU 634 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1o23D1 LEU 634 HD23 0.30 -0.01 -0.12 -0.04 0.89 1.01 1o23D1 ASN 635 H 0.06 0.51 -0.15 -0.55 8.53 8.40 1o23D1 ASN 635 HA 0.12 -0.02 0.36 -0.75 4.76 4.46 1o23D1 ASN 635 HB2 -0.01 0.19 0.20 -0.04 2.88 3.22 1o23D1 ASN 635 HB3 0.03 -0.02 -0.07 -0.04 2.79 2.68 1o23D1 ASN 635 HD21 -0.02 0.66 -0.19 -0.04 7.03 7.43 1o23D1 ASN 635 HD22 -0.01 -0.08 -0.20 -0.04 7.74 7.41 1o23D1 VAL 636 H -0.09 0.58 -0.13 -0.55 8.24 8.05 1o23D1 VAL 636 HA -0.37 0.02 0.30 -0.75 4.13 3.33 1o23D1 VAL 636 HB -0.17 0.12 0.09 -0.04 2.12 2.11 1o23D1 VAL 636 HG13 -0.44 -0.02 -0.21 -0.04 0.97 0.26 1o23D1 VAL 636 HG23 -0.59 0.04 -0.08 -0.04 0.95 0.27 1o23D1 GLY 637 H 0.02 0.56 -0.24 -0.55 8.43 8.23 1o23D1 GLY 637 HA2 0.00 -0.06 0.28 -0.51 4.01 3.72 1o23D1 GLY 637 HA3 0.05 0.04 0.24 -0.51 4.01 3.83 1o23D1 PHE 638 H 0.13 0.50 -0.36 -0.55 8.34 8.07 1o23D1 PHE 638 HA -0.23 -0.02 0.36 -0.75 4.62 3.97 1o23D1 PHE 638 HB2 -0.56 -0.04 0.09 -0.04 3.15 2.60 1o23D1 PHE 638 HB3 -0.18 0.29 0.20 -0.04 3.06 3.33 1o23D1 PHE 638 HD2 -1.17 0.00 -0.08 -0.04 7.28 5.99 1o23D1 PHE 638 HE2 -0.63 -0.03 -0.08 -0.04 7.38 6.60 1o23D1 PHE 638 HZ -0.06 -0.00 -0.05 -0.04 7.32 7.16 1o23D1 LYS 639 H 0.07 0.42 -0.11 -0.55 8.42 8.24 1o23D1 LYS 639 HA -0.19 0.05 0.43 -0.75 4.32 3.86 1o23D1 LYS 639 HB2 0.12 0.05 0.10 -0.04 1.87 2.09 1o23D1 LYS 639 HB3 0.13 -0.03 -0.03 -0.04 1.79 1.82 1o23D1 LYS 639 HG2 0.19 -0.02 -0.03 -0.04 1.46 1.56 1o23D1 LYS 639 HG3 0.27 0.08 -0.00 -0.04 1.46 1.77 1o23D1 LYS 639 HD2 0.21 0.02 -0.05 -0.04 1.69 1.83 1o23D1 LYS 639 HD3 0.31 -0.03 -0.08 -0.04 1.68 1.85 1o23D1 LYS 639 HE2 0.16 -0.03 -0.05 -0.04 2.99 3.04 1o23D1 LYS 639 HE3 0.14 -0.02 -0.04 -0.04 2.99 3.04 1o23D1 GLU 640 H -0.01 0.62 -0.05 -0.55 8.60 8.62 1o23D1 GLU 640 HA 0.08 0.02 0.35 -0.75 4.29 3.98 1o23D1 GLU 640 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 1o23D1 GLU 640 HB3 0.13 -0.03 -0.08 -0.04 1.99 1.96 1o23D1 GLU 640 HG2 0.08 0.11 -0.05 -0.04 2.34 2.44 1o23D1 GLU 640 HG3 0.11 -0.08 -0.12 -0.04 2.34 2.21 1o23D1 ALA 641 H -0.20 0.59 -0.16 -0.55 8.40 8.08 1o23D1 ALA 641 HA -0.45 -0.01 0.35 -0.75 4.34 3.48 1o23D1 ALA 641 HB3 -0.69 0.01 0.06 -0.04 1.41 0.75 1o23D1 LEU 642 H -0.13 0.42 -0.14 -0.55 8.37 7.98 1o23D1 LEU 642 HA 0.09 0.11 0.49 -0.75 4.35 4.29 1o23D1 LEU 642 HB2 -0.18 0.14 0.15 -0.04 1.64 1.71 1o23D1 LEU 642 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1o23D1 LEU 642 HG -0.28 -0.07 0.03 -0.04 1.64 1.28 1o23D1 LEU 642 HD13 0.08 -0.02 0.12 -0.04 0.93 1.07 1o23D1 LEU 642 HD23 -0.69 -0.00 0.06 -0.04 0.89 0.22 1o23D1 LYS 643 H 0.02 0.33 -0.49 -0.55 8.42 7.73 1o23D1 LYS 643 HA 0.04 -0.03 0.35 -0.75 4.32 3.92 1o23D1 LYS 643 HB2 0.08 0.37 0.14 -0.04 1.87 2.42 1o23D1 LYS 643 HB3 0.07 -0.10 -0.01 -0.04 1.79 1.70 1o23D1 LYS 643 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 1o23D1 LYS 643 HG3 0.04 0.15 0.04 -0.04 1.46 1.65 1o23D1 LYS 643 HD2 0.09 -0.02 -0.00 -0.04 1.69 1.72 1o23D1 LYS 643 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.63 1o23D1 LYS 643 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 1o23D1 LYS 643 HE3 0.08 0.03 -0.09 -0.04 2.99 2.97 1o23D1 ASP 644 H 0.15 0.56 -0.24 -0.55 8.40 8.32 1o23D1 ASP 644 HA 0.12 0.04 0.65 -0.75 4.63 4.68 1o23D1 ASP 644 HB2 0.39 0.21 0.18 -0.04 2.71 3.45 1o23D1 ASP 644 HB3 0.27 -0.06 -0.12 -0.04 2.70 2.75 1o23D1 TYR 645 H 0.14 0.48 0.07 -0.55 8.29 8.42 1o23D1 TYR 645 HA -0.13 0.07 0.59 -0.75 4.56 4.33 1o23D1 TYR 645 HB2 -0.21 0.11 -0.48 -0.04 3.06 2.44 1o23D1 TYR 645 HB3 -0.92 -0.04 -0.21 -0.04 2.98 1.77 1o23D1 TYR 645 HD2 -0.83 0.01 -0.13 -0.04 7.15 6.16 1o23D1 TYR 645 HE2 -0.16 0.00 -0.06 -0.04 6.85 6.59 1o23D1 ASP 646 H -0.93 0.14 0.05 -0.55 8.40 7.11 1o23D1 ASP 646 HA -0.18 0.19 0.72 -0.75 4.63 4.61 1o23D1 ASP 646 HB2 -0.19 0.01 0.10 -0.04 2.71 2.59 1o23D1 ASP 646 HB3 -0.24 -0.00 0.08 -0.04 2.70 2.50 1o23D1 TYR 647 H -0.00 0.36 -0.01 -0.55 8.29 8.08 1o23D1 TYR 647 HA -0.09 0.08 0.56 -0.75 4.56 4.35 1o23D1 TYR 647 HB2 -0.34 -0.04 0.05 -0.04 3.06 2.69 1o23D1 TYR 647 HB3 -0.45 0.09 0.15 -0.04 2.98 2.73 1o23D1 TYR 647 HD2 -0.01 0.04 -0.47 -0.04 7.15 6.67 1o23D1 TYR 647 HE2 0.13 0.09 -0.16 -0.04 6.85 6.87 1o23D1 ASN 648 H 0.02 0.36 0.41 -0.55 8.53 8.78 1o23D1 ASN 648 HA 0.12 0.17 0.97 -0.75 4.76 5.26 1o23D1 ASN 648 HB2 0.07 -0.09 0.24 -0.04 2.88 3.06 1o23D1 ASN 648 HB3 0.02 0.10 0.04 -0.04 2.79 2.90 1o23D1 ASN 648 HD21 0.02 0.29 0.19 -0.04 7.03 7.49 1o23D1 ASN 648 HD22 -0.01 0.03 0.09 -0.04 7.74 7.81 1o23D1 CYS 649 H -0.24 0.43 0.22 -0.55 8.50 8.36 1o23D1 CYS 649 HA 0.11 0.04 0.78 -0.75 4.58 4.76 1o23D1 CYS 649 HB2 0.07 0.03 -0.19 -0.04 2.97 2.84 1o23D1 CYS 649 HB3 0.01 0.02 -0.19 -0.04 2.97 2.77 1o23D1 PHE 650 H 0.21 0.53 0.18 -0.55 8.34 8.70 1o23D1 PHE 650 HA -0.28 0.29 1.15 -0.75 4.62 5.03 1o23D1 PHE 650 HB2 -0.21 0.02 0.14 -0.04 3.15 3.06 1o23D1 PHE 650 HB3 -0.95 0.01 -0.03 -0.04 3.06 2.06 1o23D1 PHE 650 HD2 -0.14 0.04 -0.14 -0.04 7.28 6.99 1o23D1 PHE 650 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.12 1o23D1 PHE 650 HZ -0.23 0.09 -0.05 -0.04 7.32 7.08 1o23D1 VAL 651 H -0.24 0.70 0.32 -0.55 8.24 8.47 1o23D1 VAL 651 HA -0.04 0.30 1.01 -0.75 4.13 4.65 1o23D1 VAL 651 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1o23D1 VAL 651 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1o23D1 VAL 651 HG23 0.02 0.02 -0.32 -0.04 0.95 0.63 1o23D1 PHE 652 H 0.23 0.66 0.32 -0.55 8.34 8.99 1o23D1 PHE 652 HA 0.08 0.22 1.03 -0.75 4.62 5.20 1o23D1 PHE 652 HB2 0.13 -0.08 0.18 -0.04 3.15 3.34 1o23D1 PHE 652 HB3 0.14 -0.02 0.05 -0.04 3.06 3.18 1o23D1 PHE 652 HD2 0.21 0.03 -0.05 -0.04 7.28 7.43 1o23D1 PHE 652 HE2 0.02 0.05 -0.08 -0.04 7.38 7.34 1o23D1 PHE 652 HZ -0.93 0.01 -0.09 -0.04 7.32 6.26 1o23D1 SER 653 H 0.09 0.71 0.31 -0.55 8.46 9.02 1o23D1 SER 653 HA 0.10 0.19 1.21 -0.75 4.49 5.23 1o23D1 SER 653 HB2 0.22 -0.05 -0.16 -0.04 3.95 3.92 1o23D1 SER 653 HB3 0.14 0.00 -0.01 -0.04 3.93 4.02 1o23D1 ASP 654 H 0.08 0.28 0.22 -0.55 8.40 8.44 1o23D1 ASP 654 HA 0.05 0.11 0.66 -0.75 4.63 4.70 1o23D1 ASP 654 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 1o23D1 ASP 654 HB3 0.05 -0.09 0.14 -0.04 2.70 2.77 1o23D1 VAL 655 H 0.02 0.14 0.15 -0.55 8.24 8.00 1o23D1 VAL 655 HA -0.25 0.23 0.35 -0.75 4.13 3.71 1o23D1 VAL 655 HB 0.15 -0.06 -0.18 -0.04 2.12 1.99 1o23D1 VAL 655 HG13 0.07 0.02 -0.02 -0.04 0.97 1.00 1o23D1 VAL 655 HG23 0.04 -0.00 0.04 -0.04 0.95 0.99 1o23D1 ASP 656 H 0.07 0.00 -0.35 -0.55 8.40 7.57 1o23D1 ASP 656 HA -0.00 0.29 0.91 -0.75 4.63 5.08 1o23D1 ASP 656 HB2 -0.29 0.01 0.16 -0.04 2.71 2.56 1o23D1 ASP 656 HB3 -0.22 -0.02 -0.06 -0.04 2.70 2.36 1o23D1 LEU 657 H 0.23 0.29 -0.26 -0.55 8.37 8.08 1o23D1 LEU 657 HA 0.11 0.31 1.01 -0.75 4.35 5.02 1o23D1 LEU 657 HB2 0.19 0.04 0.01 -0.04 1.64 1.83 1o23D1 LEU 657 HB3 0.15 0.05 -0.14 -0.04 1.64 1.66 1o23D1 LEU 657 HG 0.10 -0.09 -0.25 -0.04 1.64 1.35 1o23D1 LEU 657 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1o23D1 LEU 657 HD23 0.09 0.03 -0.20 -0.04 0.89 0.78 1o23D1 ILE 658 H 0.12 0.58 0.27 -0.55 8.25 8.67 1o23D1 ILE 658 HA 0.04 0.26 0.87 -0.75 4.18 4.59 1o23D1 ILE 658 HB 0.11 -0.11 -0.01 -0.04 1.89 1.84 1o23D1 ILE 658 HG12 0.16 0.02 -0.16 -0.04 1.49 1.48 1o23D1 ILE 658 HG13 -0.00 0.13 -0.10 -0.04 1.21 1.19 1o23D1 ILE 658 HG23 -0.29 0.02 -0.22 -0.04 0.93 0.40 1o23D1 ILE 658 HD13 0.26 -0.07 -0.56 -0.04 0.88 0.47 1o23D1 PRO 659 HA 0.06 0.14 0.58 -0.51 4.44 4.70 1o23D1 PRO 659 HB2 0.04 0.05 -0.06 -0.04 2.28 2.27 1o23D1 PRO 659 HB3 0.23 0.05 -0.00 -0.04 2.02 2.25 1o23D1 PRO 659 HG2 -0.17 0.01 -0.03 -0.04 2.03 1.80 1o23D1 PRO 659 HG3 -0.33 0.09 -0.03 -0.04 2.03 1.71 1o23D1 PRO 659 HD2 -0.17 0.09 0.15 -0.04 3.68 3.71 1o23D1 PRO 659 HD3 0.10 0.15 0.04 -0.04 3.65 3.90 1o23D1 MET 660 H 0.00 0.67 0.27 -0.55 8.47 8.87 1o23D1 MET 660 HA -0.09 0.17 0.70 -0.75 4.52 4.55 1o23D1 MET 660 HB2 -0.04 0.10 -0.05 -0.04 2.15 2.11 1o23D1 MET 660 HB3 -0.08 -0.05 0.15 -0.04 2.03 2.01 1o23D1 MET 660 HG2 -0.07 0.01 -0.06 -0.04 2.63 2.47 1o23D1 MET 660 HG3 -0.01 0.01 -0.24 -0.04 2.56 2.27 1o23D1 MET 660 HE3 -0.10 -0.00 -0.01 -0.04 2.10 1.95 1o23D1 ASN 661 H -0.01 0.22 -0.17 -0.55 8.53 8.03 1o23D1 ASN 661 HA 0.01 0.29 0.44 -0.75 4.76 4.74 1o23D1 ASN 661 HB2 -0.02 0.06 -0.21 -0.04 2.88 2.67 1o23D1 ASN 661 HB3 0.03 0.26 0.19 -0.04 2.79 3.22 1o23D1 ASN 661 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 1o23D1 ASN 661 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.68 1o23D1 ASP 662 H 0.01 0.44 0.05 -0.55 8.40 8.35 1o23D1 ASP 662 HA -0.06 0.19 0.31 -0.75 4.63 4.31 1o23D1 ASP 662 HB2 -0.11 0.09 0.11 -0.04 2.71 2.76 1o23D1 ASP 662 HB3 -0.08 0.09 0.05 -0.04 2.70 2.72 1o23D1 HIS 663 H 0.16 0.01 -0.72 -0.55 8.41 7.31 1o23D1 HIS 663 HA 0.02 0.16 0.58 -0.75 4.63 4.64 1o23D1 HIS 663 HB2 0.00 -0.03 -0.02 -0.04 3.26 3.17 1o23D1 HIS 663 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 1o23D1 HIS 663 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 1o23D1 HIS 663 HE1 -0.00 0.08 -0.30 -0.04 7.75 7.49 1o23D1 ASN 664 H 0.08 0.49 -0.25 -0.55 8.53 8.31 1o23D1 ASN 664 HA 0.09 0.01 0.48 -0.75 4.76 4.59 1o23D1 ASN 664 HB2 0.07 0.23 0.15 -0.04 2.88 3.29 1o23D1 ASN 664 HB3 0.12 -0.02 0.19 -0.04 2.79 3.04 1o23D1 ASN 664 HD21 -0.01 0.28 -0.00 -0.04 7.03 7.26 1o23D1 ASN 664 HD22 0.06 -0.04 -0.01 -0.04 7.74 7.71 1o23D1 THR 665 H 0.15 0.30 -0.05 -0.55 8.28 8.13 1o23D1 THR 665 HA 0.11 0.05 0.19 -0.75 4.39 4.00 1o23D1 THR 665 HB 0.20 -0.05 -0.00 -0.04 4.32 4.43 1o23D1 THR 665 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 1o23D1 TYR 666 H 0.22 0.17 0.01 -0.55 8.29 8.14 1o23D1 TYR 666 HA 0.04 0.13 0.54 -0.75 4.56 4.51 1o23D1 TYR 666 HB2 -0.05 0.01 0.10 -0.04 3.06 3.07 1o23D1 TYR 666 HB3 -0.01 -0.04 0.10 -0.04 2.98 2.99 1o23D1 TYR 666 HD2 0.03 0.09 -0.15 -0.04 7.15 7.08 1o23D1 TYR 666 HE2 0.10 0.01 -0.10 -0.04 6.85 6.81 1o23D1 ARG 667 H 0.16 0.50 -0.38 -0.55 8.46 8.19 1o23D1 ARG 667 HA 0.00 0.11 0.61 -0.75 4.34 4.31 1o23D1 ARG 667 HB2 -0.48 -0.10 0.03 -0.04 1.90 1.32 1o23D1 ARG 667 HB3 -0.31 0.02 -0.27 -0.04 1.80 1.21 1o23D1 ARG 667 HG2 -0.14 -0.04 -0.25 -0.04 1.67 1.19 1o23D1 ARG 667 HG3 -0.54 0.20 -0.52 -0.04 1.67 0.77 1o23D1 ARG 667 HD2 -1.06 -0.01 -0.05 -0.04 3.22 2.06 1o23D1 ARG 667 HD3 -0.74 0.02 -0.08 -0.04 3.22 2.37 1o23D1 CYS 668 H -0.03 0.09 0.02 -0.55 8.50 8.03 1o23D1 CYS 668 HA 0.27 0.17 0.60 -0.75 4.58 4.86 1o23D1 CYS 668 HB2 0.09 0.02 0.03 -0.04 2.97 3.07 1o23D1 CYS 668 HB3 0.15 0.05 0.02 -0.04 2.97 3.15 1o23D1 PHE 669 H 0.35 0.21 0.15 -0.55 8.34 8.50 1o23D1 PHE 669 HA 0.06 0.19 0.76 -0.75 4.62 4.87 1o23D1 PHE 669 HB2 0.06 0.17 0.04 -0.04 3.15 3.38 1o23D1 PHE 669 HB3 0.05 -0.16 0.15 -0.04 3.06 3.06 1o23D1 PHE 669 HD2 0.03 -0.09 -0.20 -0.04 7.28 6.99 1o23D1 PHE 669 HE2 0.01 0.07 -0.12 -0.04 7.38 7.29 1o23D1 PHE 669 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.20 1o23D1 SER 670 H 0.22 0.14 0.14 -0.55 8.46 8.41 1o23D1 SER 670 HA 0.10 0.08 0.43 -0.75 4.49 4.34 1o23D1 SER 670 HB2 0.07 0.03 0.12 -0.04 3.95 4.13 1o23D1 SER 670 HB3 0.08 -0.00 0.12 -0.04 3.93 4.10 1o23D1 GLN 671 H 0.18 0.05 -0.36 -0.55 8.47 7.80 1o23D1 GLN 671 HA 0.07 0.19 0.76 -0.75 4.36 4.63 1o23D1 GLN 671 HB2 0.07 -0.12 -0.09 -0.04 2.15 1.97 1o23D1 GLN 671 HB3 0.04 0.30 0.03 -0.04 2.02 2.35 1o23D1 GLN 671 HG2 0.05 -0.03 -0.31 -0.04 2.40 2.07 1o23D1 GLN 671 HG3 0.03 -0.05 -0.10 -0.04 2.39 2.23 1o23D1 GLN 671 HE21 -0.01 0.23 0.24 -0.04 6.97 7.39 1o23D1 GLN 671 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 1o23D1 PRO 672 HA 0.20 0.03 0.60 -0.51 4.44 4.75 1o23D1 PRO 672 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 1o23D1 PRO 672 HB3 0.13 0.00 0.05 -0.04 2.02 2.16 1o23D1 PRO 672 HG2 -0.07 0.09 0.05 -0.04 2.03 2.05 1o23D1 PRO 672 HG3 0.04 -0.03 0.09 -0.04 2.03 2.09 1o23D1 PRO 672 HD2 -0.00 0.49 0.30 -0.04 3.68 4.43 1o23D1 PRO 672 HD3 0.03 0.09 0.25 -0.04 3.65 3.98 1o23D1 ARG 673 H 0.23 0.70 0.47 -0.55 8.46 9.30 1o23D1 ARG 673 HA 0.05 0.29 1.21 -0.75 4.34 5.13 1o23D1 ARG 673 HB2 -0.15 -0.05 -0.00 -0.04 1.90 1.66 1o23D1 ARG 673 HB3 0.13 0.00 0.23 -0.04 1.80 2.12 1o23D1 ARG 673 HG2 -0.08 -0.10 -0.29 -0.04 1.67 1.15 1o23D1 ARG 673 HG3 -0.16 0.18 -0.40 -0.04 1.67 1.24 1o23D1 ARG 673 HD2 -0.96 0.03 -0.13 -0.04 3.22 2.12 1o23D1 ARG 673 HD3 -0.34 0.03 -0.17 -0.04 3.22 2.70 1o23D1 HIS 674 H 0.11 0.79 0.33 -0.55 8.41 9.09 1o23D1 HIS 674 HA -0.40 0.04 0.86 -0.75 4.63 4.38 1o23D1 HIS 674 HB2 0.10 -0.02 0.02 -0.04 3.26 3.32 1o23D1 HIS 674 HB3 -0.02 0.03 0.12 -0.04 3.20 3.29 1o23D1 HIS 674 HD2 -0.65 0.01 -0.13 -0.04 6.97 6.16 1o23D1 HIS 674 HE1 0.10 -0.05 -0.12 -0.04 7.75 7.63 1o23D1 ILE 675 H -0.28 0.50 0.26 -0.55 8.25 8.17 1o23D1 ILE 675 HA -0.22 0.18 0.73 -0.75 4.18 4.11 1o23D1 ILE 675 HB -0.30 -0.06 -0.16 -0.04 1.89 1.33 1o23D1 ILE 675 HG12 -0.17 0.08 -0.24 -0.04 1.49 1.12 1o23D1 ILE 675 HG13 -0.17 -0.04 -0.31 -0.04 1.21 0.66 1o23D1 ILE 675 HG23 -0.35 -0.01 -0.28 -0.04 0.93 0.26 1o23D1 ILE 675 HD13 -0.39 0.01 -0.24 -0.04 0.88 0.22 1o23D1 SER 676 H -0.33 0.27 0.12 -0.55 8.46 7.97 1o23D1 SER 676 HA -0.07 0.16 0.42 -0.75 4.49 4.24 1o23D1 SER 676 HB2 0.04 -0.05 -0.01 -0.04 3.95 3.89 1o23D1 SER 676 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 1o23D1 VAL 677 H -0.14 0.59 0.05 -0.55 8.24 8.19 1o23D1 VAL 677 HA -0.11 0.06 0.37 -0.75 4.13 3.70 1o23D1 VAL 677 HB -0.03 0.03 0.03 -0.04 2.12 2.10 1o23D1 VAL 677 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.67 1o23D1 VAL 677 HG23 -0.12 0.05 -0.13 -0.04 0.95 0.70 1o23D1 ALA 678 H 0.07 0.67 -0.13 -0.55 8.40 8.46 1o23D1 ALA 678 HA 0.15 0.19 0.51 -0.75 4.34 4.43 1o23D1 ALA 678 HB3 0.19 -0.02 -0.20 -0.04 1.41 1.33 1o23D1 MET 679 H 0.17 0.29 -0.16 -0.55 8.47 8.23 1o23D1 MET 679 HA 0.09 0.23 0.49 -0.75 4.52 4.58 1o23D1 MET 679 HB2 0.13 0.01 0.01 -0.04 2.15 2.25 1o23D1 MET 679 HB3 -0.04 -0.13 -0.06 -0.04 2.03 1.76 1o23D1 MET 679 HG2 0.11 -0.01 -0.20 -0.04 2.63 2.49 1o23D1 MET 679 HG3 0.18 0.15 -0.26 -0.04 2.56 2.59 1o23D1 MET 679 HE3 0.03 -0.03 -0.10 -0.04 2.10 1.96 1o23D1 ASP 680 H -0.11 0.55 0.39 -0.55 8.40 8.68 1o23D1 ASP 680 HA -1.54 0.04 0.41 -0.75 4.63 2.78 1o23D1 ASP 680 HB2 -0.35 0.02 0.12 -0.04 2.71 2.47 1o23D1 ASP 680 HB3 -0.23 0.12 0.20 -0.04 2.70 2.74 1o23D1 LYS 681 H -0.27 0.02 -0.34 -0.55 8.42 7.28 1o23D1 LYS 681 HA -0.30 0.09 0.37 -0.75 4.32 3.73 1o23D1 LYS 681 HB2 -0.35 0.03 0.08 -0.04 1.87 1.59 1o23D1 LYS 681 HB3 -0.36 -0.08 0.04 -0.04 1.79 1.34 1o23D1 LYS 681 HG2 -2.01 0.05 -0.34 -0.04 1.46 -0.88 1o23D1 LYS 681 HG3 -1.01 0.02 -0.11 -0.04 1.46 0.32 1o23D1 LYS 681 HD2 -0.36 -0.03 -0.06 -0.04 1.69 1.19 1o23D1 LYS 681 HD3 -0.71 -0.01 -0.07 -0.04 1.68 0.84 1o23D1 LYS 681 HE2 -0.31 0.02 0.01 -0.04 2.99 2.67 1o23D1 LYS 681 HE3 -0.17 -0.01 -0.03 -0.04 2.99 2.75 1o23D1 PHE 682 H -0.20 0.48 -0.46 -0.55 8.34 7.61 1o23D1 PHE 682 HA -0.08 0.17 0.83 -0.75 4.62 4.79 1o23D1 PHE 682 HB2 -0.08 0.07 0.10 -0.04 3.15 3.20 1o23D1 PHE 682 HB3 -0.07 0.07 0.11 -0.04 3.06 3.12 1o23D1 PHE 682 HD2 -0.07 0.06 0.00 -0.04 7.28 7.22 1o23D1 PHE 682 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.23 1o23D1 PHE 682 HZ 0.03 -0.06 -0.04 -0.04 7.32 7.21 1o23D1 GLY 683 H -0.18 0.40 -0.24 -0.55 8.43 7.86 1o23D1 GLY 683 HA2 -0.17 0.03 0.31 -0.51 4.01 3.67 1o23D1 GLY 683 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1o23D1 PHE 684 H -0.43 0.20 -0.33 -0.55 8.34 7.23 1o23D1 PHE 684 HA 0.04 -0.04 -0.18 -0.75 4.62 3.69 1o23D1 PHE 684 HB2 0.01 0.08 -0.26 -0.04 3.15 2.94 1o23D1 PHE 684 HB3 0.01 0.02 0.12 -0.04 3.06 3.16 1o23D1 PHE 684 HD2 0.01 0.18 -0.11 -0.04 7.28 7.32 1o23D1 PHE 684 HE2 -0.01 0.03 0.01 -0.04 7.38 7.36 1o23D1 PHE 684 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 1o23D1 SER 685 H 0.11 0.40 -0.48 -0.55 8.46 7.94 1o23D1 SER 685 HA 0.08 0.08 0.75 -0.75 4.49 4.64 1o23D1 SER 685 HB2 0.05 0.11 -0.07 -0.04 3.95 4.00 1o23D1 SER 685 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 1o23D1 LEU 686 H 0.03 0.06 0.08 -0.55 8.37 7.99 1o23D1 LEU 686 HA 0.00 0.24 0.56 -0.75 4.35 4.40 1o23D1 LEU 686 HB2 0.04 -0.00 0.10 -0.04 1.64 1.73 1o23D1 LEU 686 HB3 -0.01 -0.11 -0.01 -0.04 1.64 1.46 1o23D1 LEU 686 HG -0.03 0.02 -0.12 -0.04 1.64 1.47 1o23D1 LEU 686 HD13 0.24 0.03 0.05 -0.04 0.93 1.20 1o23D1 LEU 686 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 1o23D1 PRO 687 HA -0.31 0.14 0.44 -0.51 4.44 4.20 1o23D1 PRO 687 HB2 -0.60 -0.03 0.02 -0.04 2.28 1.62 1o23D1 PRO 687 HB3 -1.93 0.03 0.11 -0.04 2.02 0.19 1o23D1 PRO 687 HG2 -1.35 -0.04 0.08 -0.04 2.03 0.68 1o23D1 PRO 687 HG3 -1.96 -0.03 0.07 -0.04 2.03 0.06 1o23D1 PRO 687 HD2 -0.38 0.13 0.24 -0.04 3.68 3.63 1o23D1 PRO 687 HD3 -0.47 0.17 0.25 -0.04 3.65 3.57 1o23D1 TYR 688 H -0.33 0.30 -0.19 -0.55 8.29 7.51 1o23D1 TYR 688 HA -0.10 0.13 0.41 -0.75 4.56 4.25 1o23D1 TYR 688 HB2 -0.11 -0.07 0.04 -0.04 3.06 2.88 1o23D1 TYR 688 HB3 -0.14 0.22 0.07 -0.04 2.98 3.09 1o23D1 TYR 688 HD2 -0.24 -0.02 -0.33 -0.04 7.15 6.52 1o23D1 TYR 688 HE2 -0.17 0.05 -0.18 -0.04 6.85 6.51 1o23D1 VAL 689 H 0.05 0.19 0.10 -0.55 8.24 8.03 1o23D1 VAL 689 HA -0.01 0.13 0.32 -0.75 4.13 3.82 1o23D1 VAL 689 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1o23D1 VAL 689 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1o23D1 VAL 689 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1o23D1 GLN 690 H 0.05 -0.02 -0.43 -0.55 8.47 7.53 1o23D1 GLN 690 HA -0.56 0.25 0.63 -0.75 4.36 3.94 1o23D1 GLN 690 HB2 -0.14 -0.06 -0.05 -0.04 2.15 1.86 1o23D1 GLN 690 HB3 -1.25 0.05 0.09 -0.04 2.02 0.86 1o23D1 GLN 690 HG2 -0.16 0.05 -0.03 -0.04 2.40 2.21 1o23D1 GLN 690 HG3 -0.12 0.04 -0.15 -0.04 2.39 2.12 1o23D1 GLN 690 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1o23D1 GLN 690 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.61 1o23D1 TYR 691 H -0.39 0.52 -0.30 -0.55 8.29 7.56 1o23D1 TYR 691 HA -0.66 -0.08 0.43 -0.75 4.56 3.49 1o23D1 TYR 691 HB2 -1.59 -0.06 0.11 -0.04 3.06 1.47 1o23D1 TYR 691 HB3 -0.51 0.14 0.12 -0.04 2.98 2.70 1o23D1 TYR 691 HD2 -0.24 0.09 -0.01 -0.04 7.15 6.94 1o23D1 TYR 691 HE2 0.06 0.05 -0.03 -0.04 6.85 6.88 1o23D1 PHE 692 H -0.54 -0.03 0.04 -0.55 8.34 7.26 1o23D1 PHE 692 HA -1.06 0.26 0.67 -0.75 4.62 3.73 1o23D1 PHE 692 HB2 -0.12 0.10 -0.22 -0.04 3.15 2.87 1o23D1 PHE 692 HB3 -0.27 -0.03 0.03 -0.04 3.06 2.75 1o23D1 PHE 692 HD2 -0.23 0.01 -0.04 -0.04 7.28 6.98 1o23D1 PHE 692 HE2 -0.01 -0.00 -0.23 -0.04 7.38 7.10 1o23D1 PHE 692 HZ 0.07 -0.01 -0.21 -0.04 7.32 7.12 1o23D1 GLY 693 H -2.11 0.07 -0.03 -0.55 8.43 5.82 1o23D1 GLY 693 HA2 -0.38 0.10 0.62 -0.51 4.01 3.84 1o23D1 GLY 693 HA3 -0.67 -0.05 0.29 -0.51 4.01 3.07 1o23D1 GLY 694 H -0.08 0.06 0.08 -0.55 8.43 7.95 1o23D1 GLY 694 HA2 0.06 -0.07 0.35 -0.51 4.01 3.84 1o23D1 GLY 694 HA3 0.04 0.18 0.65 -0.51 4.01 4.38 1o23D1 VAL 695 H -0.09 0.28 0.18 -0.55 8.24 8.06 1o23D1 VAL 695 HA -0.01 0.49 1.12 -0.75 4.13 4.97 1o23D1 VAL 695 HB -0.14 -0.16 0.07 -0.04 2.12 1.85 1o23D1 VAL 695 HG13 -0.29 0.04 -0.19 -0.04 0.97 0.48 1o23D1 VAL 695 HG23 0.12 -0.02 -0.15 -0.04 0.95 0.86 1o23D1 SER 696 H 0.02 0.57 0.32 -0.55 8.46 8.82 1o23D1 SER 696 HA -0.16 0.10 0.94 -0.75 4.49 4.62 1o23D1 SER 696 HB2 -0.15 0.08 0.03 -0.04 3.95 3.87 1o23D1 SER 696 HB3 -0.86 0.02 -0.11 -0.04 3.93 2.94 1o23D1 ALA 697 H 0.11 0.84 0.37 -0.55 8.40 9.18 1o23D1 ALA 697 HA 0.19 0.40 1.21 -0.75 4.34 5.39 1o23D1 ALA 697 HB3 0.11 -0.03 -0.16 -0.04 1.41 1.29 1o23D1 LEU 698 H 0.35 0.64 0.30 -0.55 8.37 9.11 1o23D1 LEU 698 HA 0.28 0.11 1.00 -0.75 4.35 4.99 1o23D1 LEU 698 HB2 0.56 0.01 0.06 -0.04 1.64 2.22 1o23D1 LEU 698 HB3 0.33 0.03 -0.06 -0.04 1.64 1.91 1o23D1 LEU 698 HG 0.28 0.00 -0.01 -0.04 1.64 1.87 1o23D1 LEU 698 HD13 0.58 -0.01 -0.35 -0.04 0.93 1.11 1o23D1 LEU 698 HD23 0.24 0.01 -0.23 -0.04 0.89 0.86 1o23D1 SER 699 H 0.21 0.16 0.14 -0.55 8.46 8.43 1o23D1 SER 699 HA 0.23 0.18 0.65 -0.75 4.49 4.80 1o23D1 SER 699 HB2 0.15 0.12 0.21 -0.04 3.95 4.39 1o23D1 SER 699 HB3 0.16 0.13 0.16 -0.04 3.93 4.34 1o23D1 LYS 700 H 0.31 0.44 0.09 -0.55 8.42 8.72 1o23D1 LYS 700 HA 0.34 0.08 0.29 -0.75 4.32 4.28 1o23D1 LYS 700 HB2 0.49 0.09 0.06 -0.04 1.87 2.47 1o23D1 LYS 700 HB3 0.24 -0.03 0.14 -0.04 1.79 2.09 1o23D1 LYS 700 HG2 0.23 -0.03 -0.18 -0.04 1.46 1.44 1o23D1 LYS 700 HG3 0.42 -0.01 0.00 -0.04 1.46 1.83 1o23D1 LYS 700 HD2 0.26 0.13 0.04 -0.04 1.69 2.08 1o23D1 LYS 700 HD3 0.17 -0.00 0.03 -0.04 1.68 1.84 1o23D1 LYS 700 HE2 0.14 -0.04 -0.03 -0.04 2.99 3.01 1o23D1 LYS 700 HE3 0.19 -0.02 -0.02 -0.04 2.99 3.10 1o23D1 GLN 701 H 0.16 0.11 -0.17 -0.55 8.47 8.03 1o23D1 GLN 701 HA 0.09 0.09 0.38 -0.75 4.36 4.16 1o23D1 GLN 701 HB2 0.09 -0.05 0.08 -0.04 2.15 2.23 1o23D1 GLN 701 HB3 0.06 0.07 0.03 -0.04 2.02 2.14 1o23D1 GLN 701 HG2 0.07 0.06 0.04 -0.04 2.40 2.53 1o23D1 GLN 701 HG3 0.08 0.03 0.04 -0.04 2.39 2.51 1o23D1 GLN 701 HE21 0.11 0.07 0.11 -0.04 6.97 7.21 1o23D1 GLN 701 HE22 0.08 0.06 0.05 -0.04 7.69 7.84 1o23D1 GLN 702 H 0.12 0.03 -0.16 -0.55 8.47 7.91 1o23D1 GLN 702 HA 0.04 0.10 0.34 -0.75 4.36 4.09 1o23D1 GLN 702 HB2 0.17 -0.05 0.13 -0.04 2.15 2.36 1o23D1 GLN 702 HB3 0.10 0.06 0.02 -0.04 2.02 2.16 1o23D1 GLN 702 HG2 0.07 0.11 0.03 -0.04 2.40 2.57 1o23D1 GLN 702 HG3 0.10 -0.05 0.05 -0.04 2.39 2.44 1o23D1 GLN 702 HE21 0.16 0.37 -0.23 -0.04 6.97 7.23 1o23D1 GLN 702 HE22 0.11 0.11 -0.24 -0.04 7.69 7.63 1o23D1 PHE 703 H 0.21 0.59 -0.31 -0.55 8.34 8.28 1o23D1 PHE 703 HA -0.18 0.01 0.31 -0.75 4.62 4.01 1o23D1 PHE 703 HB2 -0.11 -0.01 -0.05 -0.04 3.15 2.94 1o23D1 PHE 703 HB3 -0.29 0.15 0.04 -0.04 3.06 2.92 1o23D1 PHE 703 HD2 -0.97 0.04 -0.13 -0.04 7.28 6.17 1o23D1 PHE 703 HE2 -1.87 -0.00 -0.08 -0.04 7.38 5.39 1o23D1 PHE 703 HZ -0.69 -0.02 0.00 -0.04 7.32 6.57 1o23D1 LEU 704 H 0.04 0.53 -0.21 -0.55 8.37 8.18 1o23D1 LEU 704 HA -0.20 -0.05 0.50 -0.75 4.35 3.85 1o23D1 LEU 704 HB2 0.06 0.18 0.24 -0.04 1.64 2.08 1o23D1 LEU 704 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 1o23D1 LEU 704 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 1o23D1 LEU 704 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.94 1o23D1 LEU 704 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 1o23D1 SER 705 H -0.04 0.58 0.01 -0.55 8.46 8.46 1o23D1 SER 705 HA -0.05 0.00 0.38 -0.75 4.49 4.07 1o23D1 SER 705 HB2 -0.03 0.01 0.08 -0.04 3.95 3.98 1o23D1 SER 705 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 1o23D1 ILE 706 H -0.19 0.22 -0.54 -0.55 8.25 7.20 1o23D1 ILE 706 HA -0.09 0.22 0.82 -0.75 4.18 4.37 1o23D1 ILE 706 HB -0.11 -0.03 0.07 -0.04 1.89 1.78 1o23D1 ILE 706 HG12 -0.22 0.14 0.02 -0.04 1.49 1.39 1o23D1 ILE 706 HG13 -0.40 0.04 -0.14 -0.04 1.21 0.67 1o23D1 ILE 706 HG23 -0.08 0.01 -0.24 -0.04 0.93 0.57 1o23D1 ILE 706 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.64 1o23D1 ASN 707 H -0.20 0.54 -0.26 -0.55 8.53 8.07 1o23D1 ASN 707 HA -0.20 -0.05 0.35 -0.75 4.76 4.10 1o23D1 ASN 707 HB2 -0.10 -0.01 -0.14 -0.04 2.88 2.60 1o23D1 ASN 707 HB3 -0.12 0.41 0.09 -0.04 2.79 3.12 1o23D1 ASN 707 HD21 -0.05 -0.27 -0.38 -0.04 7.03 6.30 1o23D1 ASN 707 HD22 -0.06 0.75 -0.14 -0.04 7.74 8.25 1o23D1 GLY 708 H -0.73 0.45 -0.05 -0.55 8.43 7.55 1o23D1 GLY 708 HA2 -2.34 0.03 0.29 -0.51 4.01 1.48 1o23D1 GLY 708 HA3 -1.13 -0.13 0.36 -0.51 4.01 2.60 1o23D1 PHE 709 H -0.40 0.01 0.15 -0.55 8.34 7.54 1o23D1 PHE 709 HA -0.23 0.23 0.79 -0.75 4.62 4.65 1o23D1 PHE 709 HB2 -0.15 0.03 0.02 -0.04 3.15 3.00 1o23D1 PHE 709 HB3 -0.19 -0.06 0.08 -0.04 3.06 2.85 1o23D1 PHE 709 HD2 -0.28 0.11 -0.21 -0.04 7.28 6.87 1o23D1 PHE 709 HE2 -0.87 0.02 -0.11 -0.04 7.38 6.38 1o23D1 PHE 709 HZ -0.38 0.01 -0.12 -0.04 7.32 6.79 1o23D1 PRO 710 HA 0.01 0.28 0.30 -0.51 4.44 4.51 1o23D1 PRO 710 HB2 0.21 -0.18 -0.07 -0.04 2.28 2.20 1o23D1 PRO 710 HB3 0.10 0.17 0.02 -0.04 2.02 2.28 1o23D1 PRO 710 HG2 -0.12 -0.13 0.00 -0.04 2.03 1.74 1o23D1 PRO 710 HG3 -0.24 0.00 0.03 -0.04 2.03 1.79 1o23D1 PRO 710 HD2 -0.12 0.01 0.19 -0.04 3.68 3.72 1o23D1 PRO 710 HD3 -0.05 0.26 0.13 -0.04 3.65 3.94 1o23D1 ASN 711 H -0.01 0.15 0.03 -0.55 8.53 8.16 1o23D1 ASN 711 HA -0.16 0.13 0.80 -0.75 4.76 4.79 1o23D1 ASN 711 HB2 -0.00 0.04 -0.01 -0.04 2.88 2.86 1o23D1 ASN 711 HB3 -0.06 0.04 0.08 -0.04 2.79 2.82 1o23D1 ASN 711 HD21 0.01 0.33 -0.13 -0.04 7.03 7.20 1o23D1 ASN 711 HD22 0.01 -0.06 -0.11 -0.04 7.74 7.54 1o23D1 ASN 712 H -0.01 0.03 -0.04 -0.55 8.53 7.96 1o23D1 ASN 712 HA -0.09 0.28 0.64 -0.75 4.76 4.85 1o23D1 ASN 712 HB2 -0.05 -0.01 0.03 -0.04 2.88 2.81 1o23D1 ASN 712 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 1o23D1 ASN 712 HD21 0.04 0.11 -0.03 -0.04 7.03 7.10 1o23D1 ASN 712 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1o23D1 TYR 713 H -0.10 0.12 -0.49 -0.55 8.29 7.28 1o23D1 TYR 713 HA -0.07 0.15 0.81 -0.75 4.56 4.70 1o23D1 TYR 713 HB2 -0.20 -0.08 0.03 -0.04 3.06 2.77 1o23D1 TYR 713 HB3 -0.13 0.09 -0.07 -0.04 2.98 2.83 1o23D1 TYR 713 HD2 -0.11 0.03 -0.13 -0.04 7.15 6.90 1o23D1 TYR 713 HE2 -0.06 0.04 -0.12 -0.04 6.85 6.67 1o23D1 TRP 714 H 0.20 0.20 0.11 -0.55 7.97 7.93 1o23D1 TRP 714 HA 0.07 0.25 0.87 -0.75 4.62 5.06 1o23D1 TRP 714 HB2 0.03 -0.08 0.08 -0.04 3.23 3.22 1o23D1 TRP 714 HB3 0.05 0.01 -0.03 -0.04 3.23 3.21 1o23D1 TRP 714 HD1 -0.02 0.03 -0.07 -0.04 7.22 7.12 1o23D1 TRP 714 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1o23D1 TRP 714 HE3 0.02 0.12 -0.27 -0.04 7.59 7.42 1o23D1 TRP 714 HZ2 0.01 0.06 -0.13 -0.04 7.44 7.35 1o23D1 TRP 714 HZ3 -0.01 0.05 -0.24 -0.04 7.13 6.89 1o23D1 TRP 714 HH2 0.01 0.15 -0.34 -0.04 7.19 6.97 1o23D1 GLY 715 H 0.31 0.61 0.19 -0.55 8.43 8.99 1o23D1 GLY 715 HA2 0.26 -0.09 0.32 -0.51 4.01 4.00 1o23D1 GLY 715 HA3 0.23 0.21 0.68 -0.51 4.01 4.62 1o23D1 TRP 716 H 0.37 0.34 -0.37 -0.55 7.97 7.76 1o23D1 TRP 716 HA 0.08 0.00 0.41 -0.75 4.62 4.35 1o23D1 TRP 716 HB2 0.05 0.24 -0.01 -0.04 3.23 3.47 1o23D1 TRP 716 HB3 0.04 -0.08 -0.18 -0.04 3.23 2.98 1o23D1 TRP 716 HD1 0.04 0.02 0.04 -0.04 7.22 7.28 1o23D1 TRP 716 HE1 0.08 0.03 0.01 -0.04 10.20 10.28 1o23D1 TRP 716 HE3 0.01 -0.09 -0.21 -0.04 7.59 7.26 1o23D1 TRP 716 HZ2 0.12 0.04 -0.00 -0.04 7.44 7.55 1o23D1 TRP 716 HZ3 0.03 0.02 -0.04 -0.04 7.13 7.10 1o23D1 TRP 716 HH2 0.09 0.05 -0.01 -0.04 7.19 7.27 1o23D1 GLY 717 H -0.99 0.05 0.13 -0.55 8.43 7.08 1o23D1 GLY 717 HA2 -1.08 -0.06 0.41 -0.51 4.01 2.78 1o23D1 GLY 717 HA3 -0.98 0.14 0.36 -0.51 4.01 3.02 1o23D1 GLY 718 H -0.37 0.14 0.11 -0.55 8.43 7.76 1o23D1 GLY 718 HA2 -0.15 0.06 0.37 -0.51 4.01 3.78 1o23D1 GLY 718 HA3 -0.06 0.24 0.52 -0.51 4.01 4.20 1o23D1 GLU 719 H -0.38 0.30 -0.43 -0.55 8.60 7.54 1o23D1 GLU 719 HA -1.30 0.14 0.35 -0.75 4.29 2.73 1o23D1 GLU 719 HB2 -0.51 0.09 0.06 -0.04 2.09 1.69 1o23D1 GLU 719 HB3 -0.38 0.11 0.04 -0.04 1.99 1.71 1o23D1 GLU 719 HG2 -0.36 0.11 -0.37 -0.04 2.34 1.68 1o23D1 GLU 719 HG3 -0.25 -0.10 -0.04 -0.04 2.34 1.92 1o23D1 ASP 720 H -0.31 -0.00 -0.24 -0.55 8.40 7.29 1o23D1 ASP 720 HA -0.26 0.22 0.43 -0.75 4.63 4.26 1o23D1 ASP 720 HB2 -0.22 0.08 -0.33 -0.04 2.71 2.20 1o23D1 ASP 720 HB3 -0.24 0.05 -0.03 -0.04 2.70 2.44 1o23D1 ASP 721 H -0.17 -0.00 -0.32 -0.55 8.40 7.36 1o23D1 ASP 721 HA -0.03 0.18 0.45 -0.75 4.63 4.48 1o23D1 ASP 721 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 1o23D1 ASP 721 HB3 0.01 0.08 0.02 -0.04 2.70 2.78 1o23D1 ASP 722 H -0.24 0.40 -0.19 -0.55 8.40 7.82 1o23D1 ASP 722 HA -0.01 0.05 0.42 -0.75 4.63 4.34 1o23D1 ASP 722 HB2 -0.34 -0.03 0.05 -0.04 2.71 2.36 1o23D1 ASP 722 HB3 -0.42 0.14 0.18 -0.04 2.70 2.56 1o23D1 ILE 723 H -0.27 0.52 -0.08 -0.55 8.25 7.88 1o23D1 ILE 723 HA -0.17 0.09 0.35 -0.75 4.18 3.70 1o23D1 ILE 723 HB -0.28 0.02 0.13 -0.04 1.89 1.73 1o23D1 ILE 723 HG12 -0.47 0.06 0.04 -0.04 1.49 1.09 1o23D1 ILE 723 HG13 -0.45 0.10 0.12 -0.04 1.21 0.94 1o23D1 ILE 723 HG23 -0.30 0.01 -0.17 -0.04 0.93 0.43 1o23D1 ILE 723 HD13 -1.42 -0.04 -0.06 -0.04 0.88 -0.69 1o23D1 TYR 724 H -0.08 0.41 -0.34 -0.55 8.29 7.72 1o23D1 TYR 724 HA -0.54 0.01 0.31 -0.75 4.56 3.60 1o23D1 TYR 724 HB2 -0.20 -0.01 0.08 -0.04 3.06 2.89 1o23D1 TYR 724 HB3 -0.15 0.09 0.18 -0.04 2.98 3.05 1o23D1 TYR 724 HD2 -0.18 0.01 -0.24 -0.04 7.15 6.70 1o23D1 TYR 724 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 1o23D1 ASN 725 H 0.02 0.56 -0.13 -0.55 8.53 8.43 1o23D1 ASN 725 HA -0.21 -0.05 0.39 -0.75 4.76 4.12 1o23D1 ASN 725 HB2 0.03 0.20 0.29 -0.04 2.88 3.36 1o23D1 ASN 725 HB3 0.04 -0.11 0.01 -0.04 2.79 2.69 1o23D1 ASN 725 HD21 0.06 -0.03 0.06 -0.04 7.03 7.08 1o23D1 ASN 725 HD22 0.12 -0.07 0.16 -0.04 7.74 7.90 1o23D1 ARG 726 H -0.06 0.55 -0.12 -0.55 8.46 8.27 1o23D1 ARG 726 HA 0.14 -0.04 0.26 -0.75 4.34 3.95 1o23D1 ARG 726 HB2 -0.10 0.11 0.14 -0.04 1.90 2.01 1o23D1 ARG 726 HB3 -0.04 0.05 -0.01 -0.04 1.80 1.76 1o23D1 ARG 726 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.60 1o23D1 ARG 726 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.67 1o23D1 ARG 726 HD2 -0.03 -0.11 0.02 -0.04 3.22 3.06 1o23D1 ARG 726 HD3 -0.05 0.36 0.05 -0.04 3.22 3.54 1o23D1 LEU 727 H -0.27 0.48 -0.15 -0.55 8.37 7.88 1o23D1 LEU 727 HA -0.16 -0.00 0.31 -0.75 4.35 3.74 1o23D1 LEU 727 HB2 -0.55 0.11 0.08 -0.04 1.64 1.24 1o23D1 LEU 727 HB3 -0.31 -0.02 -0.08 -0.04 1.64 1.18 1o23D1 LEU 727 HG -0.42 0.24 0.02 -0.04 1.64 1.44 1o23D1 LEU 727 HD13 -0.90 -0.03 -0.11 -0.04 0.93 -0.15 1o23D1 LEU 727 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.63 1o23D1 ALA 728 H -0.44 0.48 -0.14 -0.55 8.40 7.76 1o23D1 ALA 728 HA -0.25 0.11 0.48 -0.75 4.34 3.93 1o23D1 ALA 728 HB3 -0.44 0.00 0.12 -0.04 1.41 1.05 1o23D1 PHE 729 H -0.23 0.61 -0.05 -0.55 8.34 8.12 1o23D1 PHE 729 HA -0.05 -0.06 0.40 -0.75 4.62 4.16 1o23D1 PHE 729 HB2 -0.07 0.13 0.07 -0.04 3.15 3.24 1o23D1 PHE 729 HB3 -0.05 -0.03 0.16 -0.04 3.06 3.10 1o23D1 PHE 729 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 1o23D1 PHE 729 HE2 -0.01 -0.10 -0.03 -0.04 7.38 7.20 1o23D1 PHE 729 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1o23D1 ARG 730 H -0.03 0.38 -1.00 -0.55 8.46 7.25 1o23D1 ARG 730 HA 0.02 0.11 0.85 -0.75 4.34 4.56 1o23D1 ARG 730 HB2 -0.01 0.15 -0.13 -0.04 1.90 1.86 1o23D1 ARG 730 HB3 -0.03 -0.08 0.13 -0.04 1.80 1.78 1o23D1 ARG 730 HG2 -0.03 0.05 -0.10 -0.04 1.67 1.55 1o23D1 ARG 730 HG3 -0.01 -0.11 0.09 -0.04 1.67 1.59 1o23D1 ARG 730 HD2 -0.01 -0.12 0.08 -0.04 3.22 3.12 1o23D1 ARG 730 HD3 0.02 0.28 0.08 -0.04 3.22 3.56 1o23D1 GLY 731 H -0.01 0.34 0.02 -0.55 8.43 8.23 1o23D1 GLY 731 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1o23D1 GLY 731 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 1o23D1 MET 732 H -0.08 0.47 -0.20 -0.55 8.47 8.11 1o23D1 MET 732 HA -0.03 0.10 1.00 -0.75 4.52 4.83 1o23D1 MET 732 HB2 -0.10 0.02 0.06 -0.04 2.15 2.08 1o23D1 MET 732 HB3 -0.05 -0.01 0.13 -0.04 2.03 2.07 1o23D1 MET 732 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.58 1o23D1 MET 732 HG3 -0.03 0.30 -0.07 -0.04 2.56 2.71 1o23D1 MET 732 HE3 -0.06 0.03 -0.00 -0.04 2.10 2.03 1o23D1 SER 733 H -0.03 0.08 0.15 -0.55 8.46 8.11 1o23D1 SER 733 HA -0.10 0.16 0.73 -0.75 4.49 4.53 1o23D1 SER 733 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 1o23D1 SER 733 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.95 1o23D1 VAL 734 H -0.02 0.14 0.11 -0.55 8.24 7.92 1o23D1 VAL 734 HA 0.02 0.31 1.01 -0.75 4.13 4.72 1o23D1 VAL 734 HB 0.07 -0.05 0.10 -0.04 2.12 2.20 1o23D1 VAL 734 HG13 0.22 0.00 -0.20 -0.04 0.97 0.95 1o23D1 VAL 734 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 1o23D1 SER 735 H 0.06 0.82 0.25 -0.55 8.46 9.05 1o23D1 SER 735 HA -0.01 0.06 0.71 -0.75 4.49 4.49 1o23D1 SER 735 HB2 0.02 -0.09 -0.06 -0.04 3.95 3.77 1o23D1 SER 735 HB3 -0.05 0.10 -0.07 -0.04 3.93 3.87 1o23D1 ARG 736 H -0.05 0.19 0.18 -0.55 8.46 8.23 1o23D1 ARG 736 HA -0.10 0.29 0.85 -0.75 4.34 4.63 1o23D1 ARG 736 HB2 0.02 -0.11 -0.02 -0.04 1.90 1.75 1o23D1 ARG 736 HB3 -0.00 0.18 0.01 -0.04 1.80 1.95 1o23D1 ARG 736 HG2 0.10 0.16 0.06 -0.04 1.67 1.96 1o23D1 ARG 736 HG3 0.13 -0.05 -0.43 -0.04 1.67 1.28 1o23D1 ARG 736 HD2 0.10 -0.06 -0.08 -0.04 3.22 3.14 1o23D1 ARG 736 HD3 0.12 -0.03 -0.06 -0.04 3.22 3.21 1o23D1 PRO 737 HA -0.05 0.04 0.54 -0.51 4.44 4.46 1o23D1 PRO 737 HB2 -0.01 -0.06 -0.03 -0.04 2.28 2.14 1o23D1 PRO 737 HB3 -0.05 0.04 0.06 -0.04 2.02 2.04 1o23D1 PRO 737 HG2 -0.05 -0.00 -0.13 -0.04 2.03 1.80 1o23D1 PRO 737 HG3 -0.06 0.11 0.05 -0.04 2.03 2.09 1o23D1 PRO 737 HD2 -0.11 0.22 0.29 -0.04 3.68 4.04 1o23D1 PRO 737 HD3 -0.17 0.14 0.14 -0.04 3.65 3.72 1o23D1 ASN 738 H -0.00 0.06 0.12 -0.55 8.53 8.15 1o23D1 ASN 738 HA -0.00 0.18 0.44 -0.75 4.76 4.62 1o23D1 ASN 738 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 1o23D1 ASN 738 HB3 -0.00 0.08 0.14 -0.04 2.79 2.97 1o23D1 ASN 738 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1o23D1 ASN 738 HD22 -0.01 0.11 0.04 -0.04 7.74 7.83 1o23D1 ALA 739 H 0.01 0.15 0.13 -0.55 8.40 8.14 1o23D1 ALA 739 HA 0.02 0.13 0.22 -0.75 4.34 3.96 1o23D1 ALA 739 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1o23D1 VAL 740 H -0.01 -0.00 -0.28 -0.55 8.24 7.40 1o23D1 VAL 740 HA -0.06 0.22 0.61 -0.75 4.13 4.14 1o23D1 VAL 740 HB -0.04 0.03 0.05 -0.04 2.12 2.11 1o23D1 VAL 740 HG13 -0.03 -0.03 0.03 -0.04 0.97 0.90 1o23D1 VAL 740 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.75 1o23D1 ILE 741 H -0.02 0.04 -0.08 -0.55 8.25 7.64 1o23D1 ILE 741 HA -0.02 0.09 0.36 -0.75 4.18 3.86 1o23D1 ILE 741 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 1o23D1 ILE 741 HG12 0.02 -0.14 -0.02 -0.04 1.49 1.30 1o23D1 ILE 741 HG13 0.01 0.22 -0.48 -0.04 1.21 0.92 1o23D1 ILE 741 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.86 1o23D1 ILE 741 HD13 0.08 0.01 -0.30 -0.04 0.88 0.62 1o23D1 GLY 742 H -0.01 0.22 -0.76 -0.55 8.43 7.34 1o23D1 GLY 742 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 1o23D1 GLY 742 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71 1o23D1 LYS 743 H -0.01 0.30 -0.50 -0.55 8.42 7.65 1o23D1 LYS 743 HA 0.16 0.25 0.60 -0.75 4.32 4.58 1o23D1 LYS 743 HB2 -0.11 -0.05 0.09 -0.04 1.87 1.76 1o23D1 LYS 743 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 1o23D1 LYS 743 HG2 -0.16 -0.00 0.10 -0.04 1.46 1.36 1o23D1 LYS 743 HG3 -0.09 0.18 0.23 -0.04 1.46 1.74 1o23D1 LYS 743 HD2 -0.35 -0.06 0.06 -0.04 1.69 1.29 1o23D1 LYS 743 HD3 -0.26 0.02 0.08 -0.04 1.68 1.48 1o23D1 LYS 743 HE2 -0.69 -0.01 0.00 -0.04 2.99 2.24 1o23D1 LYS 743 HE3 -2.03 -0.02 0.00 -0.04 2.99 0.90 1o23D1 CYS 744 H 0.25 0.57 0.28 -0.55 8.50 9.04 1o23D1 CYS 744 HA 0.08 0.19 0.81 -0.75 4.58 4.92 1o23D1 CYS 744 HB2 0.10 -0.14 -0.22 -0.04 2.97 2.66 1o23D1 CYS 744 HB3 0.10 0.01 -0.16 -0.04 2.97 2.88 1o23D1 ARG 745 H 0.09 0.70 0.31 -0.55 8.46 9.01 1o23D1 ARG 745 HA 0.08 -0.02 0.97 -0.75 4.34 4.61 1o23D1 ARG 745 HB2 0.15 0.06 0.04 -0.04 1.90 2.11 1o23D1 ARG 745 HB3 0.25 -0.00 -0.08 -0.04 1.80 1.93 1o23D1 ARG 745 HG2 0.13 -0.03 -0.01 -0.04 1.67 1.71 1o23D1 ARG 745 HG3 0.04 0.05 -0.12 -0.04 1.67 1.60 1o23D1 ARG 745 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 1o23D1 ARG 745 HD3 -0.24 0.07 -0.06 -0.04 3.22 2.95 1o23D1 MET 746 H 0.00 0.13 0.12 -0.55 8.47 8.18 1o23D1 MET 746 HA -0.00 0.45 1.03 -0.75 4.52 5.24 1o23D1 MET 746 HB2 -0.01 -0.08 -0.05 -0.04 2.15 1.97 1o23D1 MET 746 HB3 -0.08 -0.07 0.07 -0.04 2.03 1.91 1o23D1 MET 746 HG2 0.01 0.31 -0.24 -0.04 2.63 2.66 1o23D1 MET 746 HG3 0.04 -0.05 -0.13 -0.04 2.56 2.38 1o23D1 MET 746 HE3 0.10 -0.02 -0.07 -0.04 2.10 2.07 1o23D1 ILE 747 H -0.33 0.51 0.15 -0.55 8.25 8.03 1o23D1 ILE 747 HA -0.66 -0.03 0.37 -0.75 4.18 3.11 1o23D1 ILE 747 HB -0.81 -0.07 0.09 -0.04 1.89 1.06 1o23D1 ILE 747 HG12 -2.21 -0.00 -0.01 -0.04 1.49 -0.78 1o23D1 ILE 747 HG13 -0.79 0.11 0.05 -0.04 1.21 0.54 1o23D1 ILE 747 HG23 -0.43 0.03 -0.11 -0.04 0.93 0.38 1o23D1 ILE 747 HD13 -0.26 -0.01 0.03 -0.04 0.88 0.60 1o23D1 ARG 748 H -0.10 0.04 0.21 -0.55 8.46 8.06 1o23D1 ARG 748 HA -0.13 0.07 0.49 -0.75 4.34 4.01 1o23D1 ARG 748 HB2 -0.04 -0.04 0.17 -0.04 1.90 1.96 1o23D1 ARG 748 HB3 -0.07 0.00 -0.02 -0.04 1.80 1.67 1o23D1 ARG 748 HG2 -0.12 0.03 0.06 -0.04 1.67 1.59 1o23D1 ARG 748 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.65 1o23D1 ARG 748 HD2 -0.11 0.01 0.02 -0.04 3.22 3.10 1o23D1 ARG 748 HD3 -0.09 0.00 0.02 -0.04 3.22 3.11 1o23D1 HIS 749 H -0.35 0.27 0.24 -0.55 8.41 8.02 1o23D1 HIS 749 HA 0.01 0.07 0.63 -0.75 4.63 4.59 1o23D1 HIS 749 HB2 0.09 0.01 0.08 -0.04 3.26 3.41 1o23D1 HIS 749 HB3 0.16 0.07 -0.28 -0.04 3.20 3.11 1o23D1 HIS 749 HD2 -0.12 0.38 -0.05 -0.04 6.97 7.14 1o23D1 HIS 749 HE1 0.01 -0.09 -0.12 -0.04 7.75 7.50 1o23D1 SER 750 H 0.08 0.12 0.15 -0.55 8.46 8.26 1o23D1 SER 750 HA -0.09 0.11 0.70 -0.75 4.49 4.46 1o23D1 SER 750 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 1o23D1 SER 750 HB3 -0.03 0.00 0.08 -0.04 3.93 3.94 1o23D1 ARG 751 H -0.07 0.08 0.14 -0.55 8.46 8.06 1o23D1 ARG 751 HA 0.06 0.08 0.51 -0.75 4.34 4.24 1o23D1 ARG 751 HB2 -0.18 -0.02 0.13 -0.04 1.90 1.79 1o23D1 ARG 751 HB3 -0.10 -0.01 0.02 -0.04 1.80 1.66 1o23D1 ARG 751 HG2 -0.08 0.12 -0.03 -0.04 1.67 1.64 1o23D1 ARG 751 HG3 -0.03 -0.13 0.15 -0.04 1.67 1.61 1o23D1 ARG 751 HD2 -0.36 0.06 0.10 -0.04 3.22 2.98 1o23D1 ARG 751 HD3 -0.44 -0.05 0.05 -0.04 3.22 2.74 1o23D1 ASP 752 H -0.03 0.09 0.14 -0.55 8.40 8.06 1o23D1 ASP 752 HA -0.04 0.11 0.62 -0.75 4.63 4.57 1o23D1 ASP 752 HB2 -0.10 -0.03 -0.00 -0.04 2.71 2.54 1o23D1 ASP 752 HB3 -0.09 0.07 0.07 -0.04 2.70 2.71 1o23D1 LYS 753 H -0.02 0.13 0.15 -0.55 8.42 8.13 1o23D1 LYS 753 HA 0.01 0.03 0.44 -0.75 4.32 4.04 1o23D1 LYS 753 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 1o23D1 LYS 753 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1o23D1 LYS 753 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 1o23D1 LYS 753 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 1o23D1 LYS 753 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1o23D1 LYS 753 HD3 -0.00 0.01 0.03 -0.04 1.68 1.69 1o23D1 LYS 753 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1o23D1 LYS 753 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1o23D1 LYS 754 H 0.04 0.11 0.16 -0.55 8.42 8.18 1o23D1 LYS 754 HA 0.08 -0.00 0.32 -0.75 4.32 3.96 1o23D1 LYS 754 HB2 0.09 0.29 0.12 -0.04 1.87 2.32 1o23D1 LYS 754 HB3 0.12 0.02 -0.20 -0.04 1.79 1.69 1o23D1 LYS 754 HG2 0.04 -0.10 -0.41 -0.04 1.46 0.95 1o23D1 LYS 754 HG3 0.06 0.33 -0.13 -0.04 1.46 1.69 1o23D1 LYS 754 HD2 0.04 -0.14 0.03 -0.04 1.69 1.58 1o23D1 LYS 754 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1o23D1 LYS 754 HE2 0.04 0.19 0.18 -0.04 2.99 3.37 1o23D1 LYS 754 HE3 0.06 -0.12 0.02 -0.04 2.99 2.91 1o23D1 ASN 755 H 0.06 0.32 -0.40 -0.55 8.53 7.97 1o23D1 ASN 755 HA 0.21 0.08 0.68 -0.75 4.76 4.98 1o23D1 ASN 755 HB2 0.06 0.06 -0.12 -0.04 2.88 2.83 1o23D1 ASN 755 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 1o23D1 ASN 755 HD21 0.25 -0.07 -0.04 -0.04 7.03 7.13 1o23D1 ASN 755 HD22 0.06 0.02 0.03 -0.04 7.74 7.82 1o23D1 GLU 756 H 0.11 0.07 -0.01 -0.55 8.60 8.23 1o23D1 GLU 756 HA 0.02 0.14 0.59 -0.75 4.29 4.28 1o23D1 GLU 756 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 1o23D1 GLU 756 HB3 0.04 0.11 0.09 -0.04 1.99 2.19 1o23D1 GLU 756 HG2 0.02 0.06 0.06 -0.04 2.34 2.43 1o23D1 GLU 756 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1o23D1 PRO 757 HA 0.52 0.03 0.38 -0.51 4.44 4.86 1o23D1 PRO 757 HB2 0.11 0.02 -0.00 -0.04 2.28 2.36 1o23D1 PRO 757 HB3 0.28 0.04 0.04 -0.04 2.02 2.33 1o23D1 PRO 757 HG2 -0.10 0.06 0.08 -0.04 2.03 2.03 1o23D1 PRO 757 HG3 -0.30 0.02 0.11 -0.04 2.03 1.82 1o23D1 PRO 757 HD2 0.00 0.11 0.18 -0.04 3.68 3.92 1o23D1 PRO 757 HD3 -0.09 0.12 0.27 -0.04 3.65 3.90 1o23D1 ASN 758 H 0.23 0.51 0.23 -0.55 8.53 8.95 1o23D1 ASN 758 HA 0.12 0.20 0.82 -0.75 4.76 5.15 1o23D1 ASN 758 HB2 0.16 0.22 0.09 -0.04 2.88 3.30 1o23D1 ASN 758 HB3 0.09 0.09 0.13 -0.04 2.79 3.06 1o23D1 ASN 758 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.90 1o23D1 ASN 758 HD22 0.10 0.08 -0.04 -0.04 7.74 7.84 1o23D1 PRO 759 HA 0.06 0.07 0.38 -0.51 4.44 4.44 1o23D1 PRO 759 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 1o23D1 PRO 759 HB3 0.05 0.04 0.09 -0.04 2.02 2.17 1o23D1 PRO 759 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 1o23D1 PRO 759 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1o23D1 PRO 759 HD2 0.07 0.06 0.26 -0.04 3.68 4.02 1o23D1 PRO 759 HD3 0.09 0.47 0.44 -0.04 3.65 4.60 1o23D1 GLN 760 H 0.03 0.14 -0.24 -0.55 8.47 7.86 1o23D1 GLN 760 HA 0.04 0.21 0.84 -0.75 4.36 4.69 1o23D1 GLN 760 HB2 -0.04 0.05 -0.04 -0.04 2.15 2.08 1o23D1 GLN 760 HB3 -0.01 0.00 0.12 -0.04 2.02 2.10 1o23D1 GLN 760 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 1o23D1 GLN 760 HG3 0.03 -0.05 0.03 -0.04 2.39 2.35 1o23D1 GLN 760 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1o23D1 GLN 760 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1o23D1 ARG 761 H -0.06 0.48 -0.25 -0.55 8.46 8.08 1o23D1 ARG 761 HA -0.01 0.03 0.26 -0.75 4.34 3.86 1o23D1 ARG 761 HB2 -0.11 -0.13 -0.08 -0.04 1.90 1.53 1o23D1 ARG 761 HB3 -0.06 0.15 0.08 -0.04 1.80 1.93 1o23D1 ARG 761 HG2 -0.41 0.29 0.10 -0.04 1.67 1.61 1o23D1 ARG 761 HG3 -1.20 -0.08 -0.04 -0.04 1.67 0.31 1o23D1 ARG 761 HD2 -0.37 -0.24 -0.24 -0.04 3.22 2.33 1o23D1 ARG 761 HD3 -0.12 0.20 0.06 -0.04 3.22 3.32 1o23D1 PHE 762 H -0.25 0.20 -0.18 -0.55 8.34 7.55 1o23D1 PHE 762 HA 0.05 0.03 0.34 -0.75 4.62 4.29 1o23D1 PHE 762 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1o23D1 PHE 762 HB3 0.02 0.05 -0.02 -0.04 3.06 3.08 1o23D1 PHE 762 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 1o23D1 PHE 762 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1o23D1 PHE 762 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 1o23D1 ASP 763 H 0.14 0.20 -0.24 -0.55 8.40 7.95 1o23D1 ASP 763 HA 0.15 0.09 0.51 -0.75 4.63 4.63 1o23D1 ASP 763 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 1o23D1 ASP 763 HB3 0.11 0.02 -0.03 -0.04 2.70 2.76 1o23D1 ARG 764 H 0.05 0.50 -0.07 -0.55 8.46 8.38 1o23D1 ARG 764 HA 0.11 0.05 0.37 -0.75 4.34 4.11 1o23D1 ARG 764 HB2 -0.18 0.05 0.02 -0.04 1.90 1.75 1o23D1 ARG 764 HB3 -0.25 -0.03 -0.02 -0.04 1.80 1.46 1o23D1 ARG 764 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 1o23D1 ARG 764 HG3 -0.10 0.43 -0.02 -0.04 1.67 1.94 1o23D1 ARG 764 HD2 -0.21 -0.09 -0.10 -0.04 3.22 2.79 1o23D1 ARG 764 HD3 -0.79 -0.04 -0.13 -0.04 3.22 2.22 1o23D1 ILE 765 H 0.16 0.54 -0.11 -0.55 8.25 8.29 1o23D1 ILE 765 HA 0.19 0.01 0.35 -0.75 4.18 3.98 1o23D1 ILE 765 HB 0.10 0.00 -0.02 -0.04 1.89 1.93 1o23D1 ILE 765 HG12 0.19 0.07 0.16 -0.04 1.49 1.88 1o23D1 ILE 765 HG13 0.14 0.14 -0.06 -0.04 1.21 1.40 1o23D1 ILE 765 HG23 0.11 -0.01 0.00 -0.04 0.93 0.99 1o23D1 ILE 765 HD13 0.27 -0.05 -0.03 -0.04 0.88 1.03 1o23D1 ALA 766 H 0.09 0.31 -0.55 -0.55 8.40 7.71 1o23D1 ALA 766 HA -0.01 0.06 0.50 -0.75 4.34 4.14 1o23D1 ALA 766 HB3 -0.13 0.05 0.12 -0.04 1.41 1.42 1o23D1 HIS 767 H 0.12 0.40 -0.32 -0.55 8.41 8.07 1o23D1 HIS 767 HA 0.04 0.24 1.05 -0.75 4.63 5.21 1o23D1 HIS 767 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 1o23D1 HIS 767 HB3 0.00 -0.11 0.18 -0.04 3.20 3.23 1o23D1 HIS 767 HD2 0.03 0.32 0.00 -0.04 6.97 7.27 1o23D1 HIS 767 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1o23D1 THR 768 H 0.15 0.33 -0.23 -0.55 8.28 7.98 1o23D1 THR 768 HA 0.13 -0.01 0.28 -0.75 4.39 4.03 1o23D1 THR 768 HB 0.36 0.00 0.07 -0.04 4.32 4.72 1o23D1 THR 768 HG23 0.20 0.02 -0.18 -0.04 1.22 1.21 1o23D1 LYS 769 H 0.07 0.12 -0.27 -0.55 8.42 7.79 1o23D1 LYS 769 HA -0.88 0.09 0.29 -0.75 4.32 3.07 1o23D1 LYS 769 HB2 -1.26 0.01 0.06 -0.04 1.87 0.64 1o23D1 LYS 769 HB3 -0.31 -0.07 0.01 -0.04 1.79 1.39 1o23D1 LYS 769 HG2 -0.35 -0.04 -0.05 -0.04 1.46 0.98 1o23D1 LYS 769 HG3 -0.39 0.04 -0.25 -0.04 1.46 0.82 1o23D1 LYS 769 HD2 -0.87 0.08 0.06 -0.04 1.69 0.92 1o23D1 LYS 769 HD3 -1.93 -0.02 0.03 -0.04 1.68 -0.28 1o23D1 LYS 769 HE2 -0.20 -0.05 0.00 -0.04 2.99 2.71 1o23D1 LYS 769 HE3 -0.22 -0.01 0.00 -0.04 2.99 2.72 1o23D1 GLU 770 H -0.07 0.24 -0.26 -0.55 8.60 7.96 1o23D1 GLU 770 HA -0.08 0.10 0.59 -0.75 4.29 4.14 1o23D1 GLU 770 HB2 0.00 -0.05 0.13 -0.04 2.09 2.14 1o23D1 GLU 770 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1o23D1 GLU 770 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.25 1o23D1 GLU 770 HG3 0.03 0.19 0.15 -0.04 2.34 2.67 1o23D1 THR 771 H 0.02 0.31 0.08 -0.55 8.28 8.15 1o23D1 THR 771 HA -0.00 -0.02 0.32 -0.75 4.39 3.93 1o23D1 THR 771 HB 0.02 -0.05 0.01 -0.04 4.32 4.25 1o23D1 THR 771 HG23 0.01 0.00 0.02 -0.04 1.22 1.22 1o23D1 MET 772 H -0.00 0.71 -0.27 -0.55 8.47 8.37 1o23D1 MET 772 HA -0.00 0.08 0.36 -0.75 4.52 4.21 1o23D1 MET 772 HB2 -0.02 0.14 0.05 -0.04 2.15 2.28 1o23D1 MET 772 HB3 0.03 -0.11 0.02 -0.04 2.03 1.93 1o23D1 MET 772 HG2 -0.05 0.15 -0.09 -0.04 2.63 2.60 1o23D1 MET 772 HG3 -0.04 0.00 -0.32 -0.04 2.56 2.17 1o23D1 MET 772 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.99 1o23D1 LEU 773 H -0.03 0.47 -0.33 -0.55 8.37 7.93 1o23D1 LEU 773 HA -0.04 0.10 0.47 -0.75 4.35 4.13 1o23D1 LEU 773 HB2 -0.04 0.09 0.11 -0.04 1.64 1.76 1o23D1 LEU 773 HB3 -0.03 -0.09 0.03 -0.04 1.64 1.51 1o23D1 LEU 773 HG -0.06 0.07 0.05 -0.04 1.64 1.65 1o23D1 LEU 773 HD13 -0.06 -0.01 0.10 -0.04 0.93 0.93 1o23D1 LEU 773 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1o23D1 SER 774 H -0.02 0.29 -0.15 -0.55 8.46 8.04 1o23D1 SER 774 HA -0.01 0.20 0.86 -0.75 4.49 4.79 1o23D1 SER 774 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1o23D1 SER 774 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 1o23D1 ASP 775 H -0.01 0.46 -0.16 -0.55 8.40 8.14 1o23D1 ASP 775 HA 0.00 0.12 0.90 -0.75 4.63 4.90 1o23D1 ASP 775 HB2 0.01 0.02 -0.10 -0.04 2.71 2.61 1o23D1 ASP 775 HB3 0.02 0.08 0.07 -0.04 2.70 2.82 1o23D1 GLY 776 H -0.01 0.14 0.00 -0.55 8.43 8.02 1o23D1 GLY 776 HA2 -0.05 0.32 0.31 -0.51 4.01 4.08 1o23D1 GLY 776 HA3 -0.09 0.45 0.45 -0.51 4.01 4.31 1o23D1 LEU 777 H -0.17 0.62 -0.00 -0.55 8.37 8.27 1o23D1 LEU 777 HA 0.00 0.02 0.36 -0.75 4.35 3.98 1o23D1 LEU 777 HB2 -0.14 0.00 -0.01 -0.04 1.64 1.45 1o23D1 LEU 777 HB3 0.00 0.03 -0.12 -0.04 1.64 1.51 1o23D1 LEU 777 HG -0.34 -0.03 -0.10 -0.04 1.64 1.12 1o23D1 LEU 777 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.69 1o23D1 LEU 777 HD23 0.19 -0.00 -0.02 -0.04 0.89 1.02 1o23D1 ASN 778 H -0.04 0.16 -0.22 -0.55 8.53 7.89 1o23D1 ASN 778 HA 0.02 0.09 0.40 -0.75 4.76 4.51 1o23D1 ASN 778 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 1o23D1 ASN 778 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 1o23D1 ASN 778 HD21 -0.04 0.25 -0.07 -0.04 7.03 7.13 1o23D1 ASN 778 HD22 -0.03 -0.07 -0.00 -0.04 7.74 7.59 1o23D1 SER 779 H 0.01 0.29 -0.54 -0.55 8.46 7.67 1o23D1 SER 779 HA 0.03 0.24 0.93 -0.75 4.49 4.93 1o23D1 SER 779 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 1o23D1 SER 779 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 1o23D1 LEU 780 H 0.05 0.36 -0.19 -0.55 8.37 8.05 1o23D1 LEU 780 HA 0.08 -0.02 0.50 -0.75 4.35 4.16 1o23D1 LEU 780 HB2 0.07 0.00 0.03 -0.04 1.64 1.70 1o23D1 LEU 780 HB3 0.12 0.15 0.15 -0.04 1.64 2.01 1o23D1 LEU 780 HG 0.36 -0.03 -0.43 -0.04 1.64 1.50 1o23D1 LEU 780 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.85 1o23D1 LEU 780 HD23 0.08 -0.03 -0.19 -0.04 0.89 0.70 1o23D1 THR 781 H 0.14 0.23 0.25 -0.55 8.28 8.36 1o23D1 THR 781 HA 0.09 0.18 0.86 -0.75 4.39 4.77 1o23D1 THR 781 HB 0.06 -0.05 0.02 -0.04 4.32 4.32 1o23D1 THR 781 HG23 0.06 0.06 -0.18 -0.04 1.22 1.12 1o23D1 TYR 782 H -0.05 0.31 0.17 -0.55 8.29 8.17 1o23D1 TYR 782 HA 0.06 0.14 0.50 -0.75 4.56 4.51 1o23D1 TYR 782 HB2 0.06 -0.07 0.00 -0.04 3.06 3.01 1o23D1 TYR 782 HB3 0.05 0.20 -0.23 -0.04 2.98 2.97 1o23D1 TYR 782 HD2 0.05 -0.02 -0.45 -0.04 7.15 6.68 1o23D1 TYR 782 HE2 0.05 0.02 -0.17 -0.04 6.85 6.71 1o23D1 MET 783 H 0.18 0.50 0.28 -0.55 8.47 8.88 1o23D1 MET 783 HA -0.10 0.20 1.02 -0.75 4.52 4.89 1o23D1 MET 783 HB2 0.06 -0.03 0.15 -0.04 2.15 2.28 1o23D1 MET 783 HB3 0.03 0.06 -0.07 -0.04 2.03 2.01 1o23D1 MET 783 HG2 -0.02 0.04 0.00 -0.04 2.63 2.61 1o23D1 MET 783 HG3 -0.03 0.05 -0.32 -0.04 2.56 2.22 1o23D1 MET 783 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 1o23D1 VAL 784 H 0.01 0.22 0.13 -0.55 8.24 8.04 1o23D1 VAL 784 HA 0.15 0.12 0.70 -0.75 4.13 4.36 1o23D1 VAL 784 HB 0.06 0.02 0.13 -0.04 2.12 2.29 1o23D1 VAL 784 HG13 0.09 0.01 -0.20 -0.04 0.97 0.83 1o23D1 VAL 784 HG23 0.22 0.01 -0.10 -0.04 0.95 1.04 1o23D1 LEU 785 H 0.09 0.68 0.44 -0.55 8.37 9.03 1o23D1 LEU 785 HA 0.05 0.15 0.79 -0.75 4.35 4.58 1o23D1 LEU 785 HB2 0.07 0.03 0.03 -0.04 1.64 1.72 1o23D1 LEU 785 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 1o23D1 LEU 785 HG 0.08 0.06 0.01 -0.04 1.64 1.75 1o23D1 LEU 785 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1o23D1 LEU 785 HD23 0.05 0.00 -0.19 -0.04 0.89 0.71 1o23D1 GLU 786 H 0.07 0.22 0.15 -0.55 8.60 8.50 1o23D1 GLU 786 HA 0.03 0.10 0.46 -0.75 4.29 4.13 1o23D1 GLU 786 HB2 0.04 0.21 0.01 -0.04 2.09 2.31 1o23D1 GLU 786 HB3 0.06 -0.11 -0.07 -0.04 1.99 1.83 1o23D1 GLU 786 HG2 0.03 -0.05 -0.35 -0.04 2.34 1.93 1o23D1 GLU 786 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 1o23D1 VAL 787 H 0.02 0.26 0.11 -0.55 8.24 8.08 1o23D1 VAL 787 HA 0.05 0.18 1.06 -0.75 4.13 4.66 1o23D1 VAL 787 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1o23D1 VAL 787 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1o23D1 VAL 787 HG23 0.07 -0.01 -0.14 -0.04 0.95 0.83 1o23D1 GLN 788 H 0.01 0.65 0.25 -0.55 8.47 8.83 1o23D1 GLN 788 HA -0.14 0.17 0.98 -0.75 4.36 4.61 1o23D1 GLN 788 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.25 1o23D1 GLN 788 HB3 -0.39 0.02 0.00 -0.04 2.02 1.60 1o23D1 GLN 788 HG2 -0.07 0.04 -0.10 -0.04 2.40 2.23 1o23D1 GLN 788 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 1o23D1 GLN 788 HE21 0.15 -0.04 -0.05 -0.04 6.97 6.98 1o23D1 GLN 788 HE22 0.10 0.02 -0.07 -0.04 7.69 7.70 1o23D1 ARG 789 H -0.24 0.23 0.19 -0.55 8.46 8.09 1o23D1 ARG 789 HA -0.14 0.20 1.02 -0.75 4.34 4.66 1o23D1 ARG 789 HB2 -0.13 -0.03 0.11 -0.04 1.90 1.81 1o23D1 ARG 789 HB3 -0.10 0.04 -0.01 -0.04 1.80 1.69 1o23D1 ARG 789 HG2 -0.07 -0.08 -0.27 -0.04 1.67 1.21 1o23D1 ARG 789 HG3 -0.06 0.02 -0.06 -0.04 1.67 1.53 1o23D1 ARG 789 HD2 -0.05 0.07 -0.07 -0.04 3.22 3.13 1o23D1 ARG 789 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.11 1o23D1 TYR 790 H -0.17 0.67 0.31 -0.55 8.29 8.55 1o23D1 TYR 790 HA -0.17 0.22 0.90 -0.75 4.56 4.76 1o23D1 TYR 790 HB2 -0.87 0.07 0.06 -0.04 3.06 2.28 1o23D1 TYR 790 HB3 -0.30 -0.05 0.12 -0.04 2.98 2.72 1o23D1 TYR 790 HD2 -0.38 0.04 -0.07 -0.04 7.15 6.70 1o23D1 TYR 790 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1o23D1 PRO 791 HA -0.02 0.04 0.44 -0.51 4.44 4.39 1o23D1 PRO 791 HB2 -0.00 0.14 -0.04 -0.04 2.28 2.34 1o23D1 PRO 791 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1o23D1 PRO 791 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 1o23D1 PRO 791 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 1o23D1 PRO 791 HD2 0.15 0.05 0.21 -0.04 3.68 4.06 1o23D1 PRO 791 HD3 0.04 0.16 0.13 -0.04 3.65 3.94 1o23D1 LEU 792 H 0.02 -0.02 -0.29 -0.55 8.37 7.53 1o23D1 LEU 792 HA 0.07 0.34 0.83 -0.75 4.35 4.84 1o23D1 LEU 792 HB2 0.30 -0.10 -0.05 -0.04 1.64 1.75 1o23D1 LEU 792 HB3 0.42 0.03 0.00 -0.04 1.64 2.05 1o23D1 LEU 792 HG 0.04 -0.10 -0.23 -0.04 1.64 1.31 1o23D1 LEU 792 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 1o23D1 LEU 792 HD23 -0.20 0.08 -0.15 -0.04 0.89 0.57 1o23D1 TYR 793 H -0.12 0.06 -0.23 -0.55 8.29 7.44 1o23D1 TYR 793 HA 0.05 0.33 0.41 -0.75 4.56 4.60 1o23D1 TYR 793 HB2 -0.00 0.08 -0.06 -0.04 3.06 3.03 1o23D1 TYR 793 HB3 0.13 0.16 -0.36 -0.04 2.98 2.88 1o23D1 TYR 793 HD2 0.02 0.08 -0.53 -0.04 7.15 6.67 1o23D1 TYR 793 HE2 -0.13 -0.03 -0.16 -0.04 6.85 6.48 1o23D1 THR 794 H -0.00 0.77 0.40 -0.55 8.28 8.90 1o23D1 THR 794 HA -0.07 0.13 1.14 -0.75 4.39 4.84 1o23D1 THR 794 HB -0.38 0.01 0.25 -0.04 4.32 4.15 1o23D1 THR 794 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1o23D1 LYS 795 H 0.06 0.63 0.28 -0.55 8.42 8.83 1o23D1 LYS 795 HA 0.12 0.22 1.09 -0.75 4.32 4.99 1o23D1 LYS 795 HB2 0.46 -0.02 -0.08 -0.04 1.87 2.19 1o23D1 LYS 795 HB3 0.23 -0.04 0.14 -0.04 1.79 2.08 1o23D1 LYS 795 HG2 0.11 -0.02 -0.28 -0.04 1.46 1.22 1o23D1 LYS 795 HG3 -0.02 0.05 -0.06 -0.04 1.46 1.39 1o23D1 LYS 795 HD2 0.12 -0.02 -0.09 -0.04 1.69 1.66 1o23D1 LYS 795 HD3 0.23 -0.01 -0.07 -0.04 1.68 1.80 1o23D1 LYS 795 HE2 0.15 0.02 -0.11 -0.04 2.99 3.01 1o23D1 LYS 795 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.84 1o23D1 ILE 796 H 0.10 0.57 0.27 -0.55 8.25 8.64 1o23D1 ILE 796 HA 0.09 0.24 1.15 -0.75 4.18 4.91 1o23D1 ILE 796 HB 0.11 -0.05 0.10 -0.04 1.89 2.01 1o23D1 ILE 796 HG12 0.12 0.02 -0.09 -0.04 1.49 1.50 1o23D1 ILE 796 HG13 0.14 -0.07 -0.25 -0.04 1.21 0.99 1o23D1 ILE 796 HG23 0.12 0.00 -0.15 -0.04 0.93 0.87 1o23D1 ILE 796 HD13 0.21 0.02 -0.12 -0.04 0.88 0.95 1o23D1 THR 797 H 0.09 0.54 0.33 -0.55 8.28 8.68 1o23D1 THR 797 HA 0.12 0.33 0.98 -0.75 4.39 5.06 1o23D1 THR 797 HB 0.09 -0.04 0.19 -0.04 4.32 4.52 1o23D1 THR 797 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 1o23D1 VAL 798 H 0.10 0.66 0.38 -0.55 8.24 8.83 1o23D1 VAL 798 HA 0.13 0.25 1.32 -0.75 4.13 5.08 1o23D1 VAL 798 HB 0.19 0.00 -0.15 -0.04 2.12 2.12 1o23D1 VAL 798 HG13 0.17 -0.00 -0.34 -0.04 0.97 0.76 1o23D1 VAL 798 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 1o23D1 ASP 799 H 0.14 0.69 0.33 -0.55 8.40 9.02 1o23D1 ASP 799 HA 0.10 0.13 0.84 -0.75 4.63 4.94 1o23D1 ASP 799 HB2 0.08 0.02 0.09 -0.04 2.71 2.86 1o23D1 ASP 799 HB3 0.09 0.01 0.28 -0.04 2.70 3.04 1o23D1 ILE 800 H 0.13 0.27 0.09 -0.55 8.25 8.18 1o23D1 ILE 800 HA 0.19 0.19 0.87 -0.75 4.18 4.68 1o23D1 ILE 800 HB 0.09 0.06 0.14 -0.04 1.89 2.13 1o23D1 ILE 800 HG12 0.09 -0.02 0.03 -0.04 1.49 1.55 1o23D1 ILE 800 HG13 0.27 0.13 -0.30 -0.04 1.21 1.27 1o23D1 ILE 800 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.74 1o23D1 ILE 800 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 1o23D1 GLY 801 H 0.14 -0.05 -0.16 -0.55 8.43 7.82 1o23D1 GLY 801 HA2 0.08 -0.01 0.24 -0.51 4.01 3.80 1o23D1 GLY 801 HA3 0.19 0.26 0.75 -0.51 4.01 4.69 1o23D1 THR 802 H -0.08 0.29 0.20 -0.55 8.28 8.14 1o23D1 THR 802 HA -0.55 0.14 0.79 -0.75 4.39 4.02 1o23D1 THR 802 HB -0.13 -0.09 -0.19 -0.04 4.32 3.88 1o23D1 THR 802 HG23 -0.17 0.08 -0.10 -0.04 1.22 1.00 1o23D1 PRO 803 HA -1.54 0.10 0.43 -0.51 4.44 2.92 1o23D1 PRO 803 HB2 -0.38 0.01 -0.01 -0.04 2.28 1.85 1o23D1 PRO 803 HB3 -0.56 -0.01 0.10 -0.04 2.02 1.51 1o23D1 PRO 803 HG2 -0.33 -0.03 0.09 -0.04 2.03 1.72 1o23D1 PRO 803 HG3 -1.06 0.09 0.03 -0.04 2.03 1.06 1o23D1 PRO 803 HD2 -0.42 0.08 0.21 -0.04 3.68 3.51 1o23D1 PRO 803 HD3 -0.72 0.17 0.23 -0.04 3.65 3.30 1o23D1 SER 804 H -0.21 0.07 0.07 -0.55 8.46 7.85 1o23D1 SER 804 HA -0.10 0.07 0.22 -0.75 4.49 3.92 1o23D1 SER 804 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.90 1o23D1 SER 804 HB3 -0.10 0.23 0.09 -0.04 3.93 4.11