============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 11 1.040 24.285 84.388 -13.378 -99.200 -91.000 TRP6 11 1.020 23.726 85.310 -15.486 -99.200 -91.000 TRP 47 1.040 22.709 79.896 -11.934 -99.200 -91.000 TRP6 47 1.020 21.649 80.682 -13.898 -99.200 -91.000 TYR 49 0.840 28.640 74.425 -19.378 -99.200 -91.000 PHE 51 1.000 27.496 70.985 -24.194 -99.200 -91.000 TYR 57 0.840 42.359 60.930 -29.599 -99.200 -91.000 TYR 65 0.840 34.835 68.262 -28.184 -99.200 -91.000 HIS 71 0.900 23.546 90.273 -26.436 -99.200 -91.000 TYR 75 0.840 24.097 90.147 -16.788 -99.200 -91.000 TYR 88 0.840 23.571 95.247 -14.574 -99.200 -91.000 TRP 101 1.040 40.796 76.961 -40.251 -99.200 -91.000 TRP6 101 1.020 41.226 78.321 -42.137 -99.200 -91.000 TYR 120 0.840 33.415 95.653 -41.346 -99.200 -91.000 TRP 138 1.040 42.272 77.894 -35.241 -99.200 -91.000 TRP6 138 1.020 43.292 78.992 -37.073 -99.200 -91.000 HIS 140 0.900 39.934 88.854 -29.306 -99.200 -91.000 TRP 142 1.040 37.106 92.202 -30.916 -99.200 -91.000 TRP6 142 1.020 36.254 90.785 -32.611 -99.200 -91.000 TYR 156 0.840 28.392 95.754 -32.088 -99.200 -91.000 TYR 167 0.840 41.034 76.927 -46.980 -99.200 -91.000 HIS 170 0.900 27.723 82.425 -46.084 -99.200 -91.000 TYR 185 0.840 41.545 73.059 -50.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2oA1 GLU 535 HA 0.16 -0.07 0.27 -0.75 4.29 3.90 1d2oA1 GLU 535 HB2 0.07 0.02 0.03 -0.04 2.09 2.16 1d2oA1 GLU 535 HB3 0.06 -0.01 0.06 -0.04 1.99 2.07 1d2oA1 GLU 535 HG2 0.05 0.01 0.06 -0.04 2.34 2.41 1d2oA1 GLU 535 HG3 0.08 0.00 0.07 -0.04 2.34 2.45 1d2oA1 THR 536 H 0.07 0.20 0.16 -0.55 8.28 8.17 1d2oA1 THR 536 HA 0.06 0.40 0.95 -0.75 4.39 5.04 1d2oA1 THR 536 HB 0.03 -0.03 -0.03 -0.04 4.32 4.25 1d2oA1 THR 536 HG23 0.04 0.00 -0.24 -0.04 1.22 0.99 1d2oA1 THR 537 H 0.01 0.64 0.34 -0.55 8.28 8.72 1d2oA1 THR 537 HA 0.01 0.12 0.73 -0.75 4.39 4.50 1d2oA1 THR 537 HB 0.01 0.03 -0.19 -0.04 4.32 4.13 1d2oA1 THR 537 HG23 -0.02 0.05 -0.27 -0.04 1.22 0.94 1d2oA1 SER 538 H -0.03 0.28 0.19 -0.55 8.46 8.36 1d2oA1 SER 538 HA -0.04 0.33 0.71 -0.75 4.49 4.73 1d2oA1 SER 538 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 1d2oA1 SER 538 HB3 -0.01 -0.00 -0.11 -0.04 3.93 3.76 1d2oA1 SER 539 H 0.03 0.45 0.14 -0.55 8.46 8.53 1d2oA1 SER 539 HA -0.00 0.21 0.98 -0.75 4.49 4.92 1d2oA1 SER 539 HB2 0.12 -0.06 0.14 -0.04 3.95 4.11 1d2oA1 SER 539 HB3 0.10 0.03 -0.04 -0.04 3.93 3.97 1d2oA1 ILE 540 H -0.04 0.22 0.08 -0.55 8.25 7.96 1d2oA1 ILE 540 HA -0.20 0.21 1.01 -0.75 4.18 4.45 1d2oA1 ILE 540 HB -0.13 0.05 -0.03 -0.04 1.89 1.73 1d2oA1 ILE 540 HG12 -0.06 0.01 0.11 -0.04 1.49 1.51 1d2oA1 ILE 540 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.11 1d2oA1 ILE 540 HG23 -0.09 0.00 -0.04 -0.04 0.93 0.76 1d2oA1 ILE 540 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.58 1d2oA1 GLY 541 H -0.65 0.62 0.39 -0.55 8.43 8.25 1d2oA1 GLY 541 HA2 -0.20 0.04 0.40 -0.51 4.01 3.74 1d2oA1 GLY 541 HA3 -0.37 0.19 0.35 -0.51 4.01 3.67 1d2oA1 GLU 542 H -0.03 0.29 0.27 -0.55 8.60 8.58 1d2oA1 GLU 542 HA 0.08 0.13 0.90 -0.75 4.29 4.64 1d2oA1 GLU 542 HB2 0.07 0.26 0.20 -0.04 2.09 2.58 1d2oA1 GLU 542 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.81 1d2oA1 GLU 542 HG2 -0.00 -0.09 -0.21 -0.04 2.34 2.00 1d2oA1 GLU 542 HG3 0.01 0.03 -0.16 -0.04 2.34 2.18 1d2oA1 LYS 543 H 0.17 0.75 0.33 -0.55 8.42 9.12 1d2oA1 LYS 543 HA -0.12 0.30 1.07 -0.75 4.32 4.82 1d2oA1 LYS 543 HB2 -0.30 0.00 -0.01 -0.04 1.87 1.52 1d2oA1 LYS 543 HB3 0.09 -0.05 -0.07 -0.04 1.79 1.71 1d2oA1 LYS 543 HG2 0.40 -0.04 -0.04 -0.04 1.46 1.73 1d2oA1 LYS 543 HG3 -0.74 -0.01 -0.45 -0.04 1.46 0.22 1d2oA1 LYS 543 HD2 -0.11 -0.03 -0.15 -0.04 1.69 1.35 1d2oA1 LYS 543 HD3 -0.65 -0.01 -0.19 -0.04 1.68 0.79 1d2oA1 LYS 543 HE2 -1.68 -0.03 -0.18 -0.04 2.99 1.06 1d2oA1 LYS 543 HE3 -3.53 -0.05 -0.27 -0.04 2.99 -0.91 1d2oA1 VAL 544 H -0.30 0.71 0.35 -0.55 8.24 8.44 1d2oA1 VAL 544 HA -0.22 0.16 0.92 -0.75 4.13 4.24 1d2oA1 VAL 544 HB -0.06 0.05 -0.02 -0.04 2.12 2.06 1d2oA1 VAL 544 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.66 1d2oA1 VAL 544 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 1d2oA1 TRP 545 H -0.06 0.19 0.13 -0.55 7.97 7.68 1d2oA1 TRP 545 HA -0.13 0.20 0.89 -0.75 4.62 4.83 1d2oA1 TRP 545 HB2 -0.23 -0.02 0.12 -0.04 3.23 3.06 1d2oA1 TRP 545 HB3 -0.14 -0.05 -0.02 -0.04 3.23 2.98 1d2oA1 TRP 545 HD1 -0.92 0.02 -0.04 -0.04 7.22 6.24 1d2oA1 TRP 545 HE1 -3.51 0.01 -0.15 -0.04 10.20 6.52 1d2oA1 TRP 545 HE3 -0.38 0.03 -0.06 -0.04 7.59 7.13 1d2oA1 TRP 545 HZ2 -0.52 0.01 -0.20 -0.04 7.44 6.69 1d2oA1 TRP 545 HZ3 -1.42 0.01 -0.13 -0.04 7.13 5.55 1d2oA1 TRP 545 HH2 -0.37 0.02 -0.13 -0.04 7.19 6.66 1d2oA1 ASP 546 H 0.23 0.83 0.23 -0.55 8.40 9.14 1d2oA1 ASP 546 HA 0.09 0.10 0.82 -0.75 4.63 4.89 1d2oA1 ASP 546 HB2 0.05 0.04 -0.09 -0.04 2.71 2.67 1d2oA1 ASP 546 HB3 0.10 0.01 0.17 -0.04 2.70 2.93 1d2oA1 ASP 547 H 0.12 0.13 -0.07 -0.55 8.40 8.03 1d2oA1 ASP 547 HA 0.13 0.26 0.83 -0.75 4.63 5.10 1d2oA1 ASP 547 HB2 -0.11 -0.01 0.19 -0.04 2.71 2.74 1d2oA1 ASP 547 HB3 0.30 0.12 -0.11 -0.04 2.70 2.97 1d2oA1 LYS 548 H 0.05 0.19 0.05 -0.55 8.42 8.16 1d2oA1 LYS 548 HA 0.02 0.09 0.34 -0.75 4.32 4.02 1d2oA1 LYS 548 HB2 0.03 0.01 -0.35 -0.04 1.87 1.52 1d2oA1 LYS 548 HB3 0.00 0.03 0.27 -0.04 1.79 2.05 1d2oA1 LYS 548 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1d2oA1 LYS 548 HG3 0.04 0.02 0.00 -0.04 1.46 1.47 1d2oA1 LYS 548 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1d2oA1 LYS 548 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1d2oA1 LYS 548 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 1d2oA1 LYS 548 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1d2oA1 ASP 549 H 0.02 0.01 -0.15 -0.55 8.40 7.73 1d2oA1 ASP 549 HA -0.02 0.02 0.26 -0.75 4.63 4.14 1d2oA1 ASP 549 HB2 -0.01 0.17 -0.13 -0.04 2.71 2.69 1d2oA1 ASP 549 HB3 -0.02 0.05 0.18 -0.04 2.70 2.87 1d2oA1 ASN 550 H -0.07 0.02 -0.30 -0.55 8.53 7.64 1d2oA1 ASN 550 HA -0.19 -0.04 0.31 -0.75 4.76 4.08 1d2oA1 ASN 550 HB2 -0.20 -0.03 -0.08 -0.04 2.88 2.53 1d2oA1 ASN 550 HB3 -0.12 0.21 -0.08 -0.04 2.79 2.76 1d2oA1 ASN 550 HD21 -0.14 0.11 -0.01 -0.04 7.03 6.95 1d2oA1 ASN 550 HD22 -0.12 0.08 0.01 -0.04 7.74 7.67 1d2oA1 GLN 551 H -0.08 0.35 -0.29 -0.55 8.47 7.90 1d2oA1 GLN 551 HA -0.05 0.12 0.39 -0.75 4.36 4.06 1d2oA1 GLN 551 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.13 1d2oA1 GLN 551 HB3 -0.03 0.17 0.15 -0.04 2.02 2.27 1d2oA1 GLN 551 HG2 -0.02 0.06 0.08 -0.04 2.40 2.48 1d2oA1 GLN 551 HG3 -0.06 -0.15 -0.01 -0.04 2.39 2.13 1d2oA1 GLN 551 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 1d2oA1 GLN 551 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 1d2oA1 ASP 552 H -0.21 0.02 -0.24 -0.55 8.40 7.43 1d2oA1 ASP 552 HA -0.06 0.20 0.63 -0.75 4.63 4.65 1d2oA1 ASP 552 HB2 -0.44 -0.06 0.06 -0.04 2.71 2.22 1d2oA1 ASP 552 HB3 -0.14 0.00 0.01 -0.04 2.70 2.52 1d2oA1 GLY 553 H -0.15 0.36 -0.42 -0.55 8.43 7.67 1d2oA1 GLY 553 HA2 -0.11 0.07 0.32 -0.51 4.01 3.78 1d2oA1 GLY 553 HA3 -0.07 0.11 0.39 -0.51 4.01 3.92 1d2oA1 LYS 554 H -0.25 -0.06 -0.33 -0.55 8.42 7.22 1d2oA1 LYS 554 HA -0.04 0.23 0.61 -0.75 4.32 4.37 1d2oA1 LYS 554 HB2 -0.26 -0.08 -0.06 -0.04 1.87 1.42 1d2oA1 LYS 554 HB3 0.10 0.03 0.04 -0.04 1.79 1.93 1d2oA1 LYS 554 HG2 -0.08 0.03 -0.19 -0.04 1.46 1.18 1d2oA1 LYS 554 HG3 0.19 -0.04 -0.04 -0.04 1.46 1.53 1d2oA1 LYS 554 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.65 1d2oA1 LYS 554 HD3 0.01 0.11 -0.14 -0.04 1.68 1.61 1d2oA1 LYS 554 HE2 0.02 0.15 -0.04 -0.04 2.99 3.09 1d2oA1 LYS 554 HE3 0.08 -0.07 -0.02 -0.04 2.99 2.94 1d2oA1 ARG 555 H -0.20 -0.05 -0.23 -0.55 8.46 7.44 1d2oA1 ARG 555 HA -0.35 0.10 0.39 -0.75 4.34 3.72 1d2oA1 ARG 555 HB2 -0.47 -0.15 0.04 -0.04 1.90 1.29 1d2oA1 ARG 555 HB3 -0.44 0.01 -0.00 -0.04 1.80 1.33 1d2oA1 ARG 555 HG2 -1.30 0.32 -0.13 -0.04 1.67 0.52 1d2oA1 ARG 555 HG3 -2.45 -0.06 -0.02 -0.04 1.67 -0.90 1d2oA1 ARG 555 HD2 -0.78 0.02 -0.10 -0.04 3.22 2.32 1d2oA1 ARG 555 HD3 -2.64 0.00 -0.08 -0.04 3.22 0.46 1d2oA1 PRO 556 HA -0.06 0.13 0.59 -0.51 4.44 4.59 1d2oA1 PRO 556 HB2 0.05 -0.03 0.13 -0.04 2.28 2.39 1d2oA1 PRO 556 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1d2oA1 PRO 556 HG2 0.04 -0.01 -0.05 -0.04 2.03 1.96 1d2oA1 PRO 556 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1d2oA1 PRO 556 HD2 -0.99 -0.01 0.16 -0.04 3.68 2.80 1d2oA1 PRO 556 HD3 -0.18 0.29 0.19 -0.04 3.65 3.92 1d2oA1 GLU 557 H 0.04 0.14 0.16 -0.55 8.60 8.40 1d2oA1 GLU 557 HA 0.15 0.12 0.51 -0.75 4.29 4.32 1d2oA1 GLU 557 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 1d2oA1 GLU 557 HB3 0.03 -0.05 0.12 -0.04 1.99 2.04 1d2oA1 GLU 557 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1d2oA1 GLU 557 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1d2oA1 LYS 558 H 0.18 0.15 -0.16 -0.55 8.42 8.04 1d2oA1 LYS 558 HA 0.38 0.23 0.58 -0.75 4.32 4.76 1d2oA1 LYS 558 HB2 0.07 0.02 -0.02 -0.04 1.87 1.90 1d2oA1 LYS 558 HB3 0.04 0.04 -0.30 -0.04 1.79 1.53 1d2oA1 LYS 558 HG2 0.07 -0.09 -0.12 -0.04 1.46 1.28 1d2oA1 LYS 558 HG3 0.09 0.02 -0.35 -0.04 1.46 1.18 1d2oA1 LYS 558 HD2 0.03 -0.00 -0.14 -0.04 1.69 1.53 1d2oA1 LYS 558 HD3 0.02 -0.00 -0.12 -0.04 1.68 1.53 1d2oA1 LYS 558 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1d2oA1 LYS 558 HE3 0.04 -0.00 -0.12 -0.04 2.99 2.87 1d2oA1 VAL 559 H 0.27 0.52 0.32 -0.55 8.24 8.80 1d2oA1 VAL 559 HA 0.12 0.19 0.79 -0.75 4.13 4.48 1d2oA1 VAL 559 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 1d2oA1 VAL 559 HG13 0.24 0.01 -0.25 -0.04 0.97 0.92 1d2oA1 VAL 559 HG23 0.14 0.02 -0.15 -0.04 0.95 0.91 1d2oA1 SER 560 H 0.04 0.24 0.13 -0.55 8.46 8.32 1d2oA1 SER 560 HA 0.01 0.29 1.16 -0.75 4.49 5.21 1d2oA1 SER 560 HB2 0.03 -0.06 0.10 -0.04 3.95 3.99 1d2oA1 SER 560 HB3 0.03 0.04 -0.10 -0.04 3.93 3.86 1d2oA1 VAL 561 H -0.04 0.67 0.31 -0.55 8.24 8.63 1d2oA1 VAL 561 HA -0.06 0.23 0.97 -0.75 4.13 4.52 1d2oA1 VAL 561 HB -0.27 -0.03 0.01 -0.04 2.12 1.80 1d2oA1 VAL 561 HG13 -0.31 0.03 -0.21 -0.04 0.97 0.43 1d2oA1 VAL 561 HG23 -0.32 -0.00 -0.22 -0.04 0.95 0.36 1d2oA1 ASN 562 H -0.02 0.67 0.31 -0.55 8.53 8.94 1d2oA1 ASN 562 HA 0.03 0.29 1.07 -0.75 4.76 5.39 1d2oA1 ASN 562 HB2 -0.01 -0.09 -0.05 -0.04 2.88 2.69 1d2oA1 ASN 562 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 1d2oA1 ASN 562 HD21 0.02 -0.06 -0.24 -0.04 7.03 6.70 1d2oA1 ASN 562 HD22 0.01 -0.02 -0.34 -0.04 7.74 7.34 1d2oA1 LEU 563 H -0.18 0.59 0.30 -0.55 8.37 8.54 1d2oA1 LEU 563 HA -0.25 0.23 0.87 -0.75 4.35 4.44 1d2oA1 LEU 563 HB2 -1.61 -0.01 -0.03 -0.04 1.64 -0.05 1d2oA1 LEU 563 HB3 -0.47 -0.13 0.10 -0.04 1.64 1.10 1d2oA1 LEU 563 HG -1.27 -0.01 -0.07 -0.04 1.64 0.25 1d2oA1 LEU 563 HD13 -0.31 -0.00 -0.14 -0.04 0.93 0.43 1d2oA1 LEU 563 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 1d2oA1 LEU 564 H -0.02 0.76 0.33 -0.55 8.37 8.89 1d2oA1 LEU 564 HA -0.02 0.32 0.90 -0.75 4.35 4.80 1d2oA1 LEU 564 HB2 0.00 -0.05 -0.08 -0.04 1.64 1.48 1d2oA1 LEU 564 HB3 -0.01 -0.10 -0.38 -0.04 1.64 1.10 1d2oA1 LEU 564 HG -0.01 0.01 -0.42 -0.04 1.64 1.18 1d2oA1 LEU 564 HD13 -0.00 0.03 -0.34 -0.04 0.93 0.58 1d2oA1 LEU 564 HD23 -0.02 -0.00 -0.61 -0.04 0.89 0.21 1d2oA1 ALA 565 H -0.02 0.70 0.15 -0.55 8.40 8.70 1d2oA1 ALA 565 HA -0.29 0.20 0.77 -0.75 4.34 4.26 1d2oA1 ALA 565 HB3 -0.05 0.02 0.02 -0.04 1.41 1.35 1d2oA1 ASN 566 H -0.14 0.75 0.18 -0.55 8.53 8.77 1d2oA1 ASN 566 HA -0.03 0.07 0.38 -0.75 4.76 4.42 1d2oA1 ASN 566 HB2 -0.06 0.18 -0.07 -0.04 2.88 2.89 1d2oA1 ASN 566 HB3 -0.03 -0.00 0.24 -0.04 2.79 2.95 1d2oA1 ASN 566 HD21 -0.08 0.01 -0.07 -0.04 7.03 6.85 1d2oA1 ASN 566 HD22 -0.05 0.04 -0.07 -0.04 7.74 7.62 1d2oA1 GLY 567 H -0.02 0.10 -0.31 -0.55 8.43 7.66 1d2oA1 GLY 567 HA2 -0.02 -0.00 0.10 -0.51 4.01 3.58 1d2oA1 GLY 567 HA3 -0.06 0.24 0.32 -0.51 4.01 4.00 1d2oA1 GLU 568 H -0.03 0.33 -0.63 -0.55 8.60 7.72 1d2oA1 GLU 568 HA -0.02 0.16 0.87 -0.75 4.29 4.55 1d2oA1 GLU 568 HB2 -0.02 0.05 -0.10 -0.04 2.09 1.98 1d2oA1 GLU 568 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1d2oA1 GLU 568 HG2 -0.00 0.08 -0.26 -0.04 2.34 2.12 1d2oA1 GLU 568 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.23 1d2oA1 LYS 569 H -0.01 0.17 0.05 -0.55 8.42 8.08 1d2oA1 LYS 569 HA -0.02 0.21 0.56 -0.75 4.32 4.31 1d2oA1 LYS 569 HB2 -0.00 0.00 -0.01 -0.04 1.87 1.82 1d2oA1 LYS 569 HB3 0.00 -0.02 0.13 -0.04 1.79 1.87 1d2oA1 LYS 569 HG2 0.01 0.01 -0.40 -0.04 1.46 1.04 1d2oA1 LYS 569 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.35 1d2oA1 LYS 569 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1d2oA1 LYS 569 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.58 1d2oA1 LYS 569 HE2 0.02 0.01 -0.21 -0.04 2.99 2.77 1d2oA1 LYS 569 HE3 0.02 0.00 -0.18 -0.04 2.99 2.80 1d2oA1 VAL 570 H -0.02 0.40 0.39 -0.55 8.24 8.45 1d2oA1 VAL 570 HA 0.01 0.21 0.96 -0.75 4.13 4.56 1d2oA1 VAL 570 HB 0.03 -0.01 0.05 -0.04 2.12 2.14 1d2oA1 VAL 570 HG13 0.02 0.04 -0.13 -0.04 0.97 0.85 1d2oA1 VAL 570 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1d2oA1 LYS 571 H -0.05 0.23 0.25 -0.55 8.42 8.30 1d2oA1 LYS 571 HA 0.07 0.18 0.70 -0.75 4.32 4.51 1d2oA1 LYS 571 HB2 -0.06 -0.07 -0.03 -0.04 1.87 1.66 1d2oA1 LYS 571 HB3 0.33 0.04 0.02 -0.04 1.79 2.13 1d2oA1 LYS 571 HG2 0.10 0.04 0.12 -0.04 1.46 1.68 1d2oA1 LYS 571 HG3 0.05 0.04 -0.38 -0.04 1.46 1.14 1d2oA1 LYS 571 HD2 0.15 -0.02 -0.07 -0.04 1.69 1.71 1d2oA1 LYS 571 HD3 0.25 -0.02 -0.01 -0.04 1.68 1.86 1d2oA1 LYS 571 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1d2oA1 LYS 571 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1d2oA1 THR 572 H 0.15 0.29 0.21 -0.55 8.28 8.39 1d2oA1 THR 572 HA 0.17 0.34 0.96 -0.75 4.39 5.11 1d2oA1 THR 572 HB 0.06 -0.02 -0.05 -0.04 4.32 4.27 1d2oA1 THR 572 HG23 0.05 0.00 -0.17 -0.04 1.22 1.06 1d2oA1 LEU 573 H 0.08 0.54 0.27 -0.55 8.37 8.72 1d2oA1 LEU 573 HA -0.01 0.12 0.75 -0.75 4.35 4.46 1d2oA1 LEU 573 HB2 -0.19 -0.04 -0.03 -0.04 1.64 1.34 1d2oA1 LEU 573 HB3 -0.14 0.08 -0.06 -0.04 1.64 1.48 1d2oA1 LEU 573 HG -0.23 -0.03 -0.39 -0.04 1.64 0.94 1d2oA1 LEU 573 HD13 -0.78 0.01 -0.11 -0.04 0.93 0.00 1d2oA1 LEU 573 HD23 -0.10 0.03 0.12 -0.04 0.89 0.90 1d2oA1 ASP 574 H -0.02 0.17 0.15 -0.55 8.40 8.16 1d2oA1 ASP 574 HA 0.01 0.20 0.85 -0.75 4.63 4.94 1d2oA1 ASP 574 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 1d2oA1 ASP 574 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 1d2oA1 VAL 575 H 0.05 0.75 0.37 -0.55 8.24 8.85 1d2oA1 VAL 575 HA -0.02 0.18 0.91 -0.75 4.13 4.45 1d2oA1 VAL 575 HB 0.18 -0.06 0.03 -0.04 2.12 2.24 1d2oA1 VAL 575 HG13 0.25 0.07 -0.28 -0.04 0.97 0.96 1d2oA1 VAL 575 HG23 -0.03 0.03 -0.25 -0.04 0.95 0.66 1d2oA1 THR 576 H -0.24 0.18 0.19 -0.55 8.28 7.86 1d2oA1 THR 576 HA -1.00 0.35 0.97 -0.75 4.39 3.96 1d2oA1 THR 576 HB -0.37 -0.04 0.29 -0.04 4.32 4.16 1d2oA1 THR 576 HG23 -0.11 0.05 -0.17 -0.04 1.22 0.95 1d2oA1 SER 577 H -0.81 0.33 0.23 -0.55 8.46 7.67 1d2oA1 SER 577 HA -1.14 0.10 0.53 -0.75 4.49 3.23 1d2oA1 SER 577 HB2 -0.11 0.06 0.06 -0.04 3.95 3.92 1d2oA1 SER 577 HB3 -0.08 0.08 0.12 -0.04 3.93 4.01 1d2oA1 GLU 578 H -0.30 0.10 -0.03 -0.55 8.60 7.82 1d2oA1 GLU 578 HA -0.13 0.12 0.41 -0.75 4.29 3.94 1d2oA1 GLU 578 HB2 -0.15 -0.05 0.05 -0.04 2.09 1.90 1d2oA1 GLU 578 HB3 -0.10 0.08 0.04 -0.04 1.99 1.96 1d2oA1 GLU 578 HG2 -0.08 0.05 0.06 -0.04 2.34 2.33 1d2oA1 GLU 578 HG3 -0.13 -0.07 0.10 -0.04 2.34 2.19 1d2oA1 THR 579 H -0.28 0.06 -0.55 -0.55 8.28 6.96 1d2oA1 THR 579 HA -0.09 0.20 0.74 -0.75 4.39 4.49 1d2oA1 THR 579 HB -0.07 0.05 0.16 -0.04 4.32 4.41 1d2oA1 THR 579 HG23 -0.13 -0.02 0.04 -0.04 1.22 1.06 1d2oA1 ASN 580 H -0.25 0.41 -0.53 -0.55 8.53 7.62 1d2oA1 ASN 580 HA -0.10 0.06 0.39 -0.75 4.76 4.36 1d2oA1 ASN 580 HB2 -0.03 0.05 -0.45 -0.04 2.88 2.40 1d2oA1 ASN 580 HB3 0.03 -0.01 0.26 -0.04 2.79 3.03 1d2oA1 ASN 580 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.94 1d2oA1 ASN 580 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 1d2oA1 TRP 581 H -0.48 0.63 0.06 -0.55 7.97 7.63 1d2oA1 TRP 581 HA 0.08 -0.05 0.16 -0.75 4.62 4.05 1d2oA1 TRP 581 HB2 0.07 0.21 0.01 -0.04 3.23 3.48 1d2oA1 TRP 581 HB3 0.04 0.04 0.24 -0.04 3.23 3.52 1d2oA1 TRP 581 HD1 0.13 0.06 -0.17 -0.04 7.22 7.19 1d2oA1 TRP 581 HE1 0.10 0.00 -0.05 -0.04 10.20 10.21 1d2oA1 TRP 581 HE3 0.14 -0.01 -0.21 -0.04 7.59 7.46 1d2oA1 TRP 581 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.38 1d2oA1 TRP 581 HZ3 0.31 0.04 -0.11 -0.04 7.13 7.32 1d2oA1 TRP 581 HH2 0.15 0.09 -0.35 -0.04 7.19 7.05 1d2oA1 LYS 582 H 0.03 0.20 -0.41 -0.55 8.42 7.69 1d2oA1 LYS 582 HA 0.05 0.18 1.03 -0.75 4.32 4.82 1d2oA1 LYS 582 HB2 -0.01 0.26 0.09 -0.04 1.87 2.16 1d2oA1 LYS 582 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.71 1d2oA1 LYS 582 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.40 1d2oA1 LYS 582 HG3 0.05 0.16 -0.18 -0.04 1.46 1.45 1d2oA1 LYS 582 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1d2oA1 LYS 582 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1d2oA1 LYS 582 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1d2oA1 LYS 582 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1d2oA1 TYR 583 H -0.29 0.67 0.36 -0.55 8.29 8.49 1d2oA1 TYR 583 HA -0.11 0.10 0.60 -0.75 4.56 4.39 1d2oA1 TYR 583 HB2 -0.20 -0.04 -0.03 -0.04 3.06 2.75 1d2oA1 TYR 583 HB3 -0.05 0.03 -0.33 -0.04 2.98 2.58 1d2oA1 TYR 583 HD2 -0.06 -0.02 -0.43 -0.04 7.15 6.60 1d2oA1 TYR 583 HE2 0.14 0.04 -0.31 -0.04 6.85 6.67 1d2oA1 GLU 584 H -0.12 0.25 0.12 -0.55 8.60 8.30 1d2oA1 GLU 584 HA -0.08 0.32 0.69 -0.75 4.29 4.47 1d2oA1 GLU 584 HB2 -0.12 0.08 -0.11 -0.04 2.09 1.91 1d2oA1 GLU 584 HB3 -0.09 -0.03 -0.09 -0.04 1.99 1.73 1d2oA1 GLU 584 HG2 -0.04 -0.06 -0.65 -0.04 2.34 1.55 1d2oA1 GLU 584 HG3 -0.04 -0.01 -0.33 -0.04 2.34 1.93 1d2oA1 PHE 585 H 0.19 0.52 0.12 -0.55 8.34 8.62 1d2oA1 PHE 585 HA 0.01 0.12 0.81 -0.75 4.62 4.81 1d2oA1 PHE 585 HB2 -0.05 -0.07 0.19 -0.04 3.15 3.17 1d2oA1 PHE 585 HB3 -0.05 0.11 0.01 -0.04 3.06 3.09 1d2oA1 PHE 585 HD2 0.08 0.10 -0.07 -0.04 7.28 7.35 1d2oA1 PHE 585 HE2 -0.01 -0.02 -0.32 -0.04 7.38 6.99 1d2oA1 PHE 585 HZ -0.07 0.10 -0.33 -0.04 7.32 6.98 1d2oA1 LYS 586 H 0.02 0.15 0.04 -0.55 8.42 8.07 1d2oA1 LYS 586 HA 0.01 0.03 0.41 -0.75 4.32 4.01 1d2oA1 LYS 586 HB2 0.01 0.06 -0.03 -0.04 1.87 1.87 1d2oA1 LYS 586 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1d2oA1 LYS 586 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 1d2oA1 LYS 586 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1d2oA1 LYS 586 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1d2oA1 LYS 586 HD3 -0.03 -0.05 -0.18 -0.04 1.68 1.39 1d2oA1 LYS 586 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1d2oA1 LYS 586 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.91 1d2oA1 ASP 587 H 0.01 0.02 0.10 -0.55 8.40 7.98 1d2oA1 ASP 587 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1d2oA1 ASP 587 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1d2oA1 ASP 587 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1d2oA1 LEU 588 H -0.01 0.46 0.27 -0.55 8.37 8.55 1d2oA1 LEU 588 HA 0.03 0.20 0.99 -0.75 4.35 4.81 1d2oA1 LEU 588 HB2 -0.19 -0.09 -0.11 -0.04 1.64 1.21 1d2oA1 LEU 588 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 1d2oA1 LEU 588 HG -0.04 0.22 -0.46 -0.04 1.64 1.32 1d2oA1 LEU 588 HD13 -0.41 -0.07 -0.13 -0.04 0.93 0.28 1d2oA1 LEU 588 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1d2oA1 PRO 589 HA 0.09 0.46 0.69 -0.51 4.44 5.17 1d2oA1 PRO 589 HB2 0.10 0.10 0.03 -0.04 2.28 2.46 1d2oA1 PRO 589 HB3 0.08 -0.00 0.15 -0.04 2.02 2.21 1d2oA1 PRO 589 HG2 0.16 -0.00 -0.03 -0.04 2.03 2.12 1d2oA1 PRO 589 HG3 0.09 0.01 0.04 -0.04 2.03 2.14 1d2oA1 PRO 589 HD2 0.12 0.08 0.22 -0.04 3.68 4.05 1d2oA1 PRO 589 HD3 0.08 0.14 0.18 -0.04 3.65 4.00 1d2oA1 LYS 590 H 0.12 0.32 0.16 -0.55 8.42 8.47 1d2oA1 LYS 590 HA 0.01 0.16 0.73 -0.75 4.32 4.46 1d2oA1 LYS 590 HB2 0.04 0.11 0.01 -0.04 1.87 2.00 1d2oA1 LYS 590 HB3 -0.69 -0.05 -0.06 -0.04 1.79 0.94 1d2oA1 LYS 590 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.21 1d2oA1 LYS 590 HG3 0.04 -0.02 -0.47 -0.04 1.46 0.97 1d2oA1 LYS 590 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.57 1d2oA1 LYS 590 HD3 0.11 0.08 -0.07 -0.04 1.68 1.77 1d2oA1 LYS 590 HE2 -0.42 -0.01 -0.05 -0.04 2.99 2.46 1d2oA1 LYS 590 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1d2oA1 TYR 591 H 0.24 0.10 0.15 -0.55 8.29 8.23 1d2oA1 TYR 591 HA 0.01 0.24 1.11 -0.75 4.56 5.17 1d2oA1 TYR 591 HB2 0.02 -0.12 -0.01 -0.04 3.06 2.90 1d2oA1 TYR 591 HB3 0.01 0.11 -0.30 -0.04 2.98 2.76 1d2oA1 TYR 591 HD2 0.02 0.12 -0.09 -0.04 7.15 7.16 1d2oA1 TYR 591 HE2 0.02 0.07 -0.04 -0.04 6.85 6.87 1d2oA1 ASP 592 H 0.08 0.81 -0.03 -0.55 8.40 8.71 1d2oA1 ASP 592 HA 0.05 0.14 0.80 -0.75 4.63 4.87 1d2oA1 ASP 592 HB2 -0.00 0.03 -0.09 -0.04 2.71 2.61 1d2oA1 ASP 592 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.65 1d2oA1 GLU 593 H 0.06 0.20 -0.08 -0.55 8.60 8.24 1d2oA1 GLU 593 HA 0.03 0.03 0.31 -0.75 4.29 3.90 1d2oA1 GLU 593 HB2 0.02 0.21 0.22 -0.04 2.09 2.50 1d2oA1 GLU 593 HB3 0.02 -0.00 0.16 -0.04 1.99 2.12 1d2oA1 GLU 593 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1d2oA1 GLU 593 HG3 0.03 -0.10 -0.32 -0.04 2.34 1.91 1d2oA1 GLY 594 H 0.05 0.09 -0.15 -0.55 8.43 7.88 1d2oA1 GLY 594 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1d2oA1 GLY 594 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 1d2oA1 LYS 595 H 0.06 0.47 -0.41 -0.55 8.42 7.98 1d2oA1 LYS 595 HA 0.08 0.03 0.35 -0.75 4.32 4.03 1d2oA1 LYS 595 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1d2oA1 LYS 595 HB3 0.03 0.13 -0.00 -0.04 1.79 1.90 1d2oA1 LYS 595 HG2 0.01 0.14 -0.17 -0.04 1.46 1.39 1d2oA1 LYS 595 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1d2oA1 LYS 595 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.49 1d2oA1 LYS 595 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.59 1d2oA1 LYS 595 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1d2oA1 LYS 595 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1d2oA1 LYS 596 H 0.05 0.11 0.14 -0.55 8.42 8.17 1d2oA1 LYS 596 HA -0.21 0.20 0.73 -0.75 4.32 4.30 1d2oA1 LYS 596 HB2 0.01 -0.08 0.16 -0.04 1.87 1.91 1d2oA1 LYS 596 HB3 -0.07 0.01 0.01 -0.04 1.79 1.70 1d2oA1 LYS 596 HG2 -0.33 -0.02 -0.03 -0.04 1.46 1.04 1d2oA1 LYS 596 HG3 -0.10 -0.05 0.00 -0.04 1.46 1.27 1d2oA1 LYS 596 HD2 -0.51 0.44 0.11 -0.04 1.69 1.70 1d2oA1 LYS 596 HD3 -0.52 -0.09 -0.03 -0.04 1.68 0.99 1d2oA1 LYS 596 HE2 -0.09 -0.12 -0.01 -0.04 2.99 2.72 1d2oA1 LYS 596 HE3 -0.12 0.04 -0.20 -0.04 2.99 2.67 1d2oA1 ILE 597 H -0.17 0.64 0.27 -0.55 8.25 8.44 1d2oA1 ILE 597 HA -0.16 -0.04 0.37 -0.75 4.18 3.59 1d2oA1 ILE 597 HB -0.35 0.15 -0.04 -0.04 1.89 1.60 1d2oA1 ILE 597 HG12 -0.12 -0.04 -0.16 -0.04 1.49 1.12 1d2oA1 ILE 597 HG13 -0.08 -0.05 -0.30 -0.04 1.21 0.74 1d2oA1 ILE 597 HG23 -0.72 -0.03 -0.29 -0.04 0.93 -0.15 1d2oA1 ILE 597 HD13 -0.01 0.03 -0.32 -0.04 0.88 0.53 1d2oA1 GLU 598 H -0.17 0.08 0.17 -0.55 8.60 8.13 1d2oA1 GLU 598 HA -0.08 0.18 0.79 -0.75 4.29 4.42 1d2oA1 GLU 598 HB2 0.01 0.06 0.09 -0.04 2.09 2.22 1d2oA1 GLU 598 HB3 -0.01 -0.12 0.24 -0.04 1.99 2.07 1d2oA1 GLU 598 HG2 0.11 -0.03 0.01 -0.04 2.34 2.39 1d2oA1 GLU 598 HG3 0.04 0.00 -0.25 -0.04 2.34 2.10 1d2oA1 TYR 599 H 0.03 0.23 0.15 -0.55 8.29 8.15 1d2oA1 TYR 599 HA -0.03 0.37 0.97 -0.75 4.56 5.11 1d2oA1 TYR 599 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.09 1d2oA1 TYR 599 HB3 -0.03 -0.02 -0.04 -0.04 2.98 2.85 1d2oA1 TYR 599 HD2 -0.06 0.04 -0.09 -0.04 7.15 7.00 1d2oA1 TYR 599 HE2 -0.05 0.09 -0.10 -0.04 6.85 6.75 1d2oA1 THR 600 H 0.09 0.49 0.40 -0.55 8.28 8.70 1d2oA1 THR 600 HA 0.06 0.13 0.73 -0.75 4.39 4.56 1d2oA1 THR 600 HB 0.02 0.00 0.04 -0.04 4.32 4.35 1d2oA1 THR 600 HG23 0.05 0.03 -0.21 -0.04 1.22 1.04 1d2oA1 VAL 601 H 0.03 0.19 0.15 -0.55 8.24 8.06 1d2oA1 VAL 601 HA -0.02 0.40 1.11 -0.75 4.13 4.86 1d2oA1 VAL 601 HB 0.00 0.08 -0.01 -0.04 2.12 2.15 1d2oA1 VAL 601 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.76 1d2oA1 VAL 601 HG23 0.08 -0.03 -0.18 -0.04 0.95 0.78 1d2oA1 THR 602 H -0.03 0.50 0.29 -0.55 8.28 8.49 1d2oA1 THR 602 HA -0.02 0.15 0.72 -0.75 4.39 4.49 1d2oA1 THR 602 HB -0.00 0.23 0.09 -0.04 4.32 4.60 1d2oA1 THR 602 HG23 -0.01 -0.00 -0.33 -0.04 1.22 0.84 1d2oA1 GLU 603 H -0.01 0.32 0.08 -0.55 8.60 8.45 1d2oA1 GLU 603 HA -0.02 0.26 1.00 -0.75 4.29 4.77 1d2oA1 GLU 603 HB2 -0.06 -0.01 -0.25 -0.04 2.09 1.73 1d2oA1 GLU 603 HB3 -0.04 -0.05 -0.07 -0.04 1.99 1.79 1d2oA1 GLU 603 HG2 -0.02 0.31 -0.31 -0.04 2.34 2.28 1d2oA1 GLU 603 HG3 -0.05 -0.05 -0.14 -0.04 2.34 2.06 1d2oA1 ASP 604 H 0.01 0.51 0.19 -0.55 8.40 8.57 1d2oA1 ASP 604 HA 0.06 -0.10 0.38 -0.75 4.63 4.22 1d2oA1 ASP 604 HB2 0.04 -0.05 0.16 -0.04 2.71 2.82 1d2oA1 ASP 604 HB3 0.06 0.06 0.01 -0.04 2.70 2.80 1d2oA1 HIS 605 H 0.17 -0.12 0.18 -0.55 8.41 8.09 1d2oA1 HIS 605 HA 0.05 0.06 0.36 -0.75 4.63 4.34 1d2oA1 HIS 605 HB2 0.05 -0.09 0.13 -0.04 3.26 3.31 1d2oA1 HIS 605 HB3 0.06 -0.04 0.13 -0.04 3.20 3.31 1d2oA1 HIS 605 HD2 0.05 0.03 0.09 -0.04 6.97 7.10 1d2oA1 HIS 605 HE1 0.08 -0.06 -0.12 -0.04 7.75 7.61 1d2oA1 VAL 606 H -0.27 0.20 0.17 -0.55 8.24 7.78 1d2oA1 VAL 606 HA -0.14 0.17 0.95 -0.75 4.13 4.35 1d2oA1 VAL 606 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 1d2oA1 VAL 606 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 1d2oA1 VAL 606 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 1d2oA1 LYS 607 H -0.08 0.16 0.11 -0.55 8.42 8.06 1d2oA1 LYS 607 HA 0.07 -0.00 0.42 -0.75 4.32 4.06 1d2oA1 LYS 607 HB2 0.08 0.02 0.13 -0.04 1.87 2.06 1d2oA1 LYS 607 HB3 0.10 0.04 0.14 -0.04 1.79 2.03 1d2oA1 LYS 607 HG2 0.11 0.01 -0.16 -0.04 1.46 1.38 1d2oA1 LYS 607 HG3 0.14 -0.02 0.03 -0.04 1.46 1.57 1d2oA1 LYS 607 HD2 0.09 0.00 0.02 -0.04 1.69 1.76 1d2oA1 LYS 607 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 1d2oA1 LYS 607 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.02 1d2oA1 LYS 607 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 1d2oA1 ASP 608 H 0.15 0.14 0.22 -0.55 8.40 8.35 1d2oA1 ASP 608 HA 0.02 0.12 0.39 -0.75 4.63 4.41 1d2oA1 ASP 608 HB2 0.16 0.32 -0.16 -0.04 2.71 2.99 1d2oA1 ASP 608 HB3 -0.04 -0.09 0.13 -0.04 2.70 2.65 1d2oA1 TYR 609 H 0.20 0.45 -0.23 -0.55 8.29 8.17 1d2oA1 TYR 609 HA 0.10 0.22 1.02 -0.75 4.56 5.15 1d2oA1 TYR 609 HB2 0.09 0.01 -0.14 -0.04 3.06 2.99 1d2oA1 TYR 609 HB3 0.11 -0.07 -0.23 -0.04 2.98 2.75 1d2oA1 TYR 609 HD2 0.20 0.12 -0.55 -0.04 7.15 6.87 1d2oA1 TYR 609 HE2 0.19 0.04 -0.25 -0.04 6.85 6.78 1d2oA1 THR 610 H 0.11 0.73 0.27 -0.55 8.28 8.84 1d2oA1 THR 610 HA 0.08 -0.03 0.81 -0.75 4.39 4.49 1d2oA1 THR 610 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1d2oA1 THR 610 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 1d2oA1 THR 611 H 0.05 0.09 0.15 -0.55 8.28 8.02 1d2oA1 THR 611 HA -0.00 0.30 0.95 -0.75 4.39 4.88 1d2oA1 THR 611 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1d2oA1 THR 611 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.84 1d2oA1 ASP 612 H -0.05 0.78 0.35 -0.55 8.40 8.94 1d2oA1 ASP 612 HA -0.05 0.15 0.87 -0.75 4.63 4.84 1d2oA1 ASP 612 HB2 -0.03 0.01 -0.09 -0.04 2.71 2.56 1d2oA1 ASP 612 HB3 -0.03 -0.03 0.13 -0.04 2.70 2.73 1d2oA1 ILE 613 H -0.06 0.21 0.09 -0.55 8.25 7.95 1d2oA1 ILE 613 HA -0.03 0.22 0.93 -0.75 4.18 4.54 1d2oA1 ILE 613 HB -0.05 0.00 0.09 -0.04 1.89 1.90 1d2oA1 ILE 613 HG12 -0.03 0.01 -0.22 -0.04 1.49 1.22 1d2oA1 ILE 613 HG13 -0.04 -0.10 -0.37 -0.04 1.21 0.66 1d2oA1 ILE 613 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.69 1d2oA1 ILE 613 HD13 -0.03 0.09 -0.07 -0.04 0.88 0.83 1d2oA1 ASN 614 H -0.01 0.84 0.10 -0.55 8.53 8.92 1d2oA1 ASN 614 HA -0.02 0.15 0.92 -0.75 4.76 5.06 1d2oA1 ASN 614 HB2 -0.02 -0.02 -0.09 -0.04 2.88 2.71 1d2oA1 ASN 614 HB3 -0.01 0.01 0.21 -0.04 2.79 2.95 1d2oA1 ASN 614 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 1d2oA1 ASN 614 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 1d2oA1 GLY 615 H -0.00 0.19 -0.06 -0.55 8.43 8.01 1d2oA1 GLY 615 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1d2oA1 GLY 615 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 1d2oA1 THR 616 H 0.06 0.05 -0.13 -0.55 8.28 7.71 1d2oA1 THR 616 HA 0.16 -0.04 0.23 -0.75 4.39 3.98 1d2oA1 THR 616 HB 0.03 0.23 -0.25 -0.04 4.32 4.28 1d2oA1 THR 616 HG23 -0.04 -0.05 0.09 -0.04 1.22 1.19 1d2oA1 THR 617 H 0.02 0.66 -0.57 -0.55 8.28 7.84 1d2oA1 THR 617 HA 0.03 0.12 0.86 -0.75 4.39 4.64 1d2oA1 THR 617 HB -0.01 0.07 0.19 -0.04 4.32 4.52 1d2oA1 THR 617 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1d2oA1 ILE 618 H 0.03 0.71 0.32 -0.55 8.25 8.77 1d2oA1 ILE 618 HA -0.05 0.18 0.98 -0.75 4.18 4.54 1d2oA1 ILE 618 HB -0.07 -0.02 0.05 -0.04 1.89 1.81 1d2oA1 ILE 618 HG12 -0.00 -0.04 -0.33 -0.04 1.49 1.07 1d2oA1 ILE 618 HG13 0.10 0.10 -0.38 -0.04 1.21 0.98 1d2oA1 ILE 618 HG23 -0.12 -0.02 -0.30 -0.04 0.93 0.44 1d2oA1 ILE 618 HD13 -0.06 -0.01 -0.28 -0.04 0.88 0.49 1d2oA1 THR 619 H -0.08 0.88 0.38 -0.55 8.28 8.91 1d2oA1 THR 619 HA -0.20 0.28 1.12 -0.75 4.39 4.84 1d2oA1 THR 619 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 1d2oA1 THR 619 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.91 1d2oA1 ASN 620 H -0.29 0.57 0.29 -0.55 8.53 8.57 1d2oA1 ASN 620 HA 0.01 0.26 0.92 -0.75 4.76 5.20 1d2oA1 ASN 620 HB2 -0.65 -0.04 0.08 -0.04 2.88 2.22 1d2oA1 ASN 620 HB3 0.05 0.01 -0.14 -0.04 2.79 2.68 1d2oA1 ASN 620 HD21 -0.17 -0.01 -0.24 -0.04 7.03 6.57 1d2oA1 ASN 620 HD22 -0.04 0.04 -0.27 -0.04 7.74 7.43 1d2oA1 LYS 621 H 0.13 0.69 0.26 -0.55 8.42 8.95 1d2oA1 LYS 621 HA 0.19 0.23 0.97 -0.75 4.32 4.96 1d2oA1 LYS 621 HB2 0.05 -0.03 0.11 -0.04 1.87 1.97 1d2oA1 LYS 621 HB3 0.05 0.07 0.03 -0.04 1.79 1.90 1d2oA1 LYS 621 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 1d2oA1 LYS 621 HG3 0.04 0.00 -0.13 -0.04 1.46 1.33 1d2oA1 LYS 621 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1d2oA1 LYS 621 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1d2oA1 LYS 621 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1d2oA1 LYS 621 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1d2oA1 TYR 622 H 0.18 0.45 0.31 -0.55 8.29 8.68 1d2oA1 TYR 622 HA -0.86 0.15 0.55 -0.75 4.56 3.64 1d2oA1 TYR 622 HB2 -0.25 -0.08 0.15 -0.04 3.06 2.84 1d2oA1 TYR 622 HB3 -0.12 -0.04 0.29 -0.04 2.98 3.07 1d2oA1 TYR 622 HD2 -0.51 0.05 -0.01 -0.04 7.15 6.64 1d2oA1 TYR 622 HE2 -0.11 0.02 -0.02 -0.04 6.85 6.71 1d2oA1 THR 623 H -0.38 0.75 0.28 -0.55 8.28 8.38 1d2oA1 THR 623 HA -0.29 0.14 0.73 -0.75 4.39 4.21 1d2oA1 THR 623 HB -0.10 -0.03 -0.01 -0.04 4.32 4.14 1d2oA1 THR 623 HG23 -0.05 0.00 -0.31 -0.04 1.22 0.82 1d2oA1 PRO 624 HA -0.24 -0.04 0.55 -0.51 4.44 4.20 1d2oA1 PRO 624 HB2 -0.15 0.03 0.03 -0.04 2.28 2.15 1d2oA1 PRO 624 HB3 -0.35 0.02 0.12 -0.04 2.02 1.77 1d2oA1 PRO 624 HG2 -0.24 0.03 0.08 -0.04 2.03 1.87 1d2oA1 PRO 624 HG3 -0.34 0.04 0.05 -0.04 2.03 1.74 1d2oA1 PRO 624 HD2 -0.50 0.15 0.06 -0.04 3.68 3.36 1d2oA1 PRO 624 HD3 -1.75 0.08 -0.05 -0.04 3.65 1.88 1d2oA1 GLY 625 H -0.05 0.10 0.26 -0.55 8.43 8.20 1d2oA1 GLY 625 HA2 0.00 -0.06 0.42 -0.51 4.01 3.86 1d2oA1 GLY 625 HA3 -0.03 0.13 0.56 -0.51 4.01 4.16 1d2oA1 GLU 626 H -0.06 0.58 -0.31 -0.55 8.60 8.26 1d2oA1 GLU 626 HA 0.01 0.29 1.01 -0.75 4.29 4.84 1d2oA1 GLU 626 HB2 -0.05 0.05 -0.10 -0.04 2.09 1.96 1d2oA1 GLU 626 HB3 -0.01 -0.13 0.02 -0.04 1.99 1.83 1d2oA1 GLU 626 HG2 -0.00 0.04 -0.28 -0.04 2.34 2.05 1d2oA1 GLU 626 HG3 -0.03 0.01 -0.35 -0.04 2.34 1.92 1d2oA1 THR 627 H 0.01 0.40 0.28 -0.55 8.28 8.42 1d2oA1 THR 627 HA 0.08 0.11 0.27 -0.75 4.39 4.10 1d2oA1 THR 627 HB 0.21 0.01 -0.27 -0.04 4.32 4.23 1d2oA1 THR 627 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.95 1d2oA1 SER 628 H 0.11 0.22 0.32 -0.55 8.46 8.56 1d2oA1 SER 628 HA 0.02 0.22 1.10 -0.75 4.49 5.07 1d2oA1 SER 628 HB2 0.03 0.17 0.24 -0.04 3.95 4.35 1d2oA1 SER 628 HB3 0.03 -0.07 0.13 -0.04 3.93 3.98 1d2oA1 ALA 629 H 0.10 0.55 0.38 -0.55 8.40 8.88 1d2oA1 ALA 629 HA 0.06 0.33 0.85 -0.75 4.34 4.83 1d2oA1 ALA 629 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 1d2oA1 THR 630 H 0.08 0.56 0.34 -0.55 8.28 8.71 1d2oA1 THR 630 HA -0.06 0.24 1.22 -0.75 4.39 5.05 1d2oA1 THR 630 HB 0.01 0.23 0.06 -0.04 4.32 4.58 1d2oA1 THR 630 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 1d2oA1 VAL 631 H -0.11 0.65 0.35 -0.55 8.24 8.58 1d2oA1 VAL 631 HA 0.06 0.43 1.07 -0.75 4.13 4.93 1d2oA1 VAL 631 HB 0.28 -0.05 -0.20 -0.04 2.12 2.11 1d2oA1 VAL 631 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.74 1d2oA1 VAL 631 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 1d2oA1 THR 632 H 0.02 0.52 0.31 -0.55 8.28 8.57 1d2oA1 THR 632 HA 0.04 0.39 1.08 -0.75 4.39 5.15 1d2oA1 THR 632 HB -0.00 -0.02 -0.03 -0.04 4.32 4.23 1d2oA1 THR 632 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1d2oA1 LYS 633 H 0.09 0.49 0.27 -0.55 8.42 8.72 1d2oA1 LYS 633 HA -0.20 0.21 0.99 -0.75 4.32 4.57 1d2oA1 LYS 633 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.77 1d2oA1 LYS 633 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 1d2oA1 LYS 633 HG2 -0.75 -0.05 -0.15 -0.04 1.46 0.47 1d2oA1 LYS 633 HG3 -1.39 -0.00 -0.36 -0.04 1.46 -0.33 1d2oA1 LYS 633 HD2 -0.37 0.20 0.09 -0.04 1.69 1.57 1d2oA1 LYS 633 HD3 -0.35 -0.11 -0.13 -0.04 1.68 1.05 1d2oA1 LYS 633 HE2 -0.89 0.09 -0.11 -0.04 2.99 2.04 1d2oA1 LYS 633 HE3 -0.53 -0.06 -0.28 -0.04 2.99 2.08 1d2oA1 ASN 634 H -0.33 0.97 0.41 -0.55 8.53 9.04 1d2oA1 ASN 634 HA -0.21 0.21 0.87 -0.75 4.76 4.88 1d2oA1 ASN 634 HB2 -0.10 0.23 -0.15 -0.04 2.88 2.83 1d2oA1 ASN 634 HB3 -0.13 -0.11 0.02 -0.04 2.79 2.53 1d2oA1 ASN 634 HD21 -0.01 -0.02 -0.16 -0.04 7.03 6.79 1d2oA1 ASN 634 HD22 -0.03 -0.03 -0.12 -0.04 7.74 7.51 1d2oA1 TRP 635 H -0.08 0.27 0.10 -0.55 7.97 7.71 1d2oA1 TRP 635 HA -0.10 0.15 0.86 -0.75 4.62 4.78 1d2oA1 TRP 635 HB2 -0.27 -0.01 0.13 -0.04 3.23 3.05 1d2oA1 TRP 635 HB3 -0.14 0.01 -0.07 -0.04 3.23 3.00 1d2oA1 TRP 635 HD1 -1.06 0.01 -0.10 -0.04 7.22 6.03 1d2oA1 TRP 635 HE1 -3.22 -0.02 -0.18 -0.04 10.20 6.75 1d2oA1 TRP 635 HE3 -0.18 0.08 -0.08 -0.04 7.59 7.37 1d2oA1 TRP 635 HZ2 -0.15 -0.02 -0.21 -0.04 7.44 7.02 1d2oA1 TRP 635 HZ3 -1.19 0.02 -0.13 -0.04 7.13 5.80 1d2oA1 TRP 635 HH2 -0.30 -0.02 -0.12 -0.04 7.19 6.72 1d2oA1 ASP 636 H 0.24 0.90 0.29 -0.55 8.40 9.28 1d2oA1 ASP 636 HA 0.10 0.08 0.87 -0.75 4.63 4.93 1d2oA1 ASP 636 HB2 0.06 -0.00 -0.04 -0.04 2.71 2.69 1d2oA1 ASP 636 HB3 0.11 -0.02 0.25 -0.04 2.70 3.00 1d2oA1 ASP 637 H 0.13 0.19 -0.06 -0.55 8.40 8.10 1d2oA1 ASP 637 HA 0.13 0.16 0.74 -0.75 4.63 4.90 1d2oA1 ASP 637 HB2 -0.11 0.12 0.14 -0.04 2.71 2.83 1d2oA1 ASP 637 HB3 0.18 -0.03 -0.12 -0.04 2.70 2.69 1d2oA1 ASN 638 H 0.05 0.04 0.08 -0.55 8.53 8.16 1d2oA1 ASN 638 HA 0.02 -0.03 0.37 -0.75 4.76 4.37 1d2oA1 ASN 638 HB2 0.03 0.18 0.09 -0.04 2.88 3.14 1d2oA1 ASN 638 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 1d2oA1 ASN 638 HD21 0.05 0.03 -0.08 -0.04 7.03 6.98 1d2oA1 ASN 638 HD22 0.08 0.13 -0.24 -0.04 7.74 7.67 1d2oA1 ASN 639 H 0.01 0.00 -0.03 -0.55 8.53 7.96 1d2oA1 ASN 639 HA -0.03 0.02 0.27 -0.75 4.76 4.27 1d2oA1 ASN 639 HB2 -0.01 0.21 -0.18 -0.04 2.88 2.85 1d2oA1 ASN 639 HB3 -0.03 -0.19 0.25 -0.04 2.79 2.78 1d2oA1 ASN 639 HD21 -0.00 0.08 0.01 -0.04 7.03 7.08 1d2oA1 ASN 639 HD22 -0.00 -0.12 0.03 -0.04 7.74 7.61 1d2oA1 ASN 640 H -0.07 0.08 0.09 -0.55 8.53 8.08 1d2oA1 ASN 640 HA -0.16 0.28 0.62 -0.75 4.76 4.75 1d2oA1 ASN 640 HB2 -0.14 -0.02 0.03 -0.04 2.88 2.72 1d2oA1 ASN 640 HB3 -0.09 -0.03 0.07 -0.04 2.79 2.69 1d2oA1 ASN 640 HD21 -0.16 0.04 -0.03 -0.04 7.03 6.84 1d2oA1 ASN 640 HD22 -0.12 0.02 0.00 -0.04 7.74 7.61 1d2oA1 GLN 641 H -0.06 0.35 -0.48 -0.55 8.47 7.73 1d2oA1 GLN 641 HA -0.04 -0.12 0.38 -0.75 4.36 3.82 1d2oA1 GLN 641 HB2 -0.02 0.04 0.16 -0.04 2.15 2.30 1d2oA1 GLN 641 HB3 -0.01 0.15 0.12 -0.04 2.02 2.23 1d2oA1 GLN 641 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 1d2oA1 GLN 641 HG3 -0.01 -0.07 0.05 -0.04 2.39 2.33 1d2oA1 GLN 641 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1d2oA1 GLN 641 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1d2oA1 ASP 642 H -0.04 -0.02 0.24 -0.55 8.40 8.03 1d2oA1 ASP 642 HA -0.03 -0.04 0.33 -0.75 4.63 4.13 1d2oA1 ASP 642 HB2 -0.21 0.42 0.58 -0.04 2.71 3.46 1d2oA1 ASP 642 HB3 -0.02 -0.07 0.18 -0.04 2.70 2.75 1d2oA1 GLY 643 H -0.07 -0.08 0.15 -0.55 8.43 7.89 1d2oA1 GLY 643 HA2 -0.13 0.07 0.38 -0.51 4.01 3.82 1d2oA1 GLY 643 HA3 -0.07 -0.07 0.43 -0.51 4.01 3.78 1d2oA1 LYS 644 H -0.20 0.40 0.44 -0.55 8.42 8.51 1d2oA1 LYS 644 HA -0.05 0.13 0.82 -0.75 4.32 4.47 1d2oA1 LYS 644 HB2 -0.16 0.06 0.04 -0.04 1.87 1.77 1d2oA1 LYS 644 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 1d2oA1 LYS 644 HG2 -0.07 0.12 -0.31 -0.04 1.46 1.15 1d2oA1 LYS 644 HG3 0.06 -0.07 -0.06 -0.04 1.46 1.35 1d2oA1 LYS 644 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1d2oA1 LYS 644 HD3 -0.02 0.22 -0.28 -0.04 1.68 1.55 1d2oA1 LYS 644 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1d2oA1 LYS 644 HE3 0.01 -0.06 -0.18 -0.04 2.99 2.72 1d2oA1 ARG 645 H -0.20 0.01 -0.03 -0.55 8.46 7.68 1d2oA1 ARG 645 HA -0.53 0.11 0.42 -0.75 4.34 3.59 1d2oA1 ARG 645 HB2 -0.46 0.00 0.02 -0.04 1.90 1.42 1d2oA1 ARG 645 HB3 -0.40 -0.06 0.01 -0.04 1.80 1.31 1d2oA1 ARG 645 HG2 -1.02 0.10 -0.19 -0.04 1.67 0.52 1d2oA1 ARG 645 HG3 -2.12 0.03 -0.05 -0.04 1.67 -0.52 1d2oA1 ARG 645 HD2 -2.50 -0.04 -0.12 -0.04 3.22 0.52 1d2oA1 ARG 645 HD3 -0.73 0.02 -0.14 -0.04 3.22 2.34 1d2oA1 PRO 646 HA -0.04 0.06 0.48 -0.51 4.44 4.43 1d2oA1 PRO 646 HB2 0.09 0.03 0.07 -0.04 2.28 2.43 1d2oA1 PRO 646 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1d2oA1 PRO 646 HG2 0.17 -0.02 -0.09 -0.04 2.03 2.04 1d2oA1 PRO 646 HG3 0.13 0.02 -0.01 -0.04 2.03 2.12 1d2oA1 PRO 646 HD2 -0.96 0.02 0.13 -0.04 3.68 2.84 1d2oA1 PRO 646 HD3 -0.25 0.26 0.19 -0.04 3.65 3.82 1d2oA1 THR 647 H 0.03 0.12 0.16 -0.55 8.28 8.04 1d2oA1 THR 647 HA 0.10 0.11 0.45 -0.75 4.39 4.30 1d2oA1 THR 647 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 1d2oA1 THR 647 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1d2oA1 GLU 648 H 0.15 0.16 -0.15 -0.55 8.60 8.22 1d2oA1 GLU 648 HA 0.18 0.25 0.63 -0.75 4.29 4.59 1d2oA1 GLU 648 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 1d2oA1 GLU 648 HB3 -0.08 0.01 -0.18 -0.04 1.99 1.70 1d2oA1 GLU 648 HG2 0.03 -0.11 -0.14 -0.04 2.34 2.07 1d2oA1 GLU 648 HG3 0.05 0.00 -0.25 -0.04 2.34 2.10 1d2oA1 ILE 649 H 0.23 0.58 0.30 -0.55 8.25 8.81 1d2oA1 ILE 649 HA 0.16 0.15 0.83 -0.75 4.18 4.57 1d2oA1 ILE 649 HB 0.13 -0.04 0.00 -0.04 1.89 1.94 1d2oA1 ILE 649 HG12 0.53 0.06 -0.10 -0.04 1.49 1.94 1d2oA1 ILE 649 HG13 0.25 -0.12 0.01 -0.04 1.21 1.31 1d2oA1 ILE 649 HG23 0.36 0.02 -0.26 -0.04 0.93 1.01 1d2oA1 ILE 649 HD13 0.00 0.01 -0.20 -0.04 0.88 0.64 1d2oA1 LYS 650 H 0.09 0.12 0.21 -0.55 8.42 8.28 1d2oA1 LYS 650 HA 0.07 0.35 1.15 -0.75 4.32 5.14 1d2oA1 LYS 650 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 1d2oA1 LYS 650 HB3 0.06 -0.04 0.02 -0.04 1.79 1.80 1d2oA1 LYS 650 HG2 0.05 0.07 -0.03 -0.04 1.46 1.50 1d2oA1 LYS 650 HG3 0.03 -0.02 -0.07 -0.04 1.46 1.37 1d2oA1 LYS 650 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.59 1d2oA1 LYS 650 HD3 0.04 0.00 -0.07 -0.04 1.68 1.60 1d2oA1 LYS 650 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1d2oA1 LYS 650 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1d2oA1 VAL 651 H 0.12 0.60 0.36 -0.55 8.24 8.77 1d2oA1 VAL 651 HA 0.11 0.14 1.14 -0.75 4.13 4.77 1d2oA1 VAL 651 HB 0.19 0.03 -0.04 -0.04 2.12 2.27 1d2oA1 VAL 651 HG13 0.08 -0.02 -0.28 -0.04 0.97 0.71 1d2oA1 VAL 651 HG23 0.29 0.01 -0.19 -0.04 0.95 1.02 1d2oA1 GLU 652 H 0.15 0.54 0.32 -0.55 8.60 9.07 1d2oA1 GLU 652 HA 0.05 0.27 1.03 -0.75 4.29 4.88 1d2oA1 GLU 652 HB2 0.06 -0.02 -0.20 -0.04 2.09 1.89 1d2oA1 GLU 652 HB3 0.16 -0.02 -0.04 -0.04 1.99 2.05 1d2oA1 GLU 652 HG2 -0.26 0.10 -0.09 -0.04 2.34 2.05 1d2oA1 GLU 652 HG3 -0.12 0.14 -0.13 -0.04 2.34 2.20 1d2oA1 LEU 653 H -0.43 0.55 0.26 -0.55 8.37 8.21 1d2oA1 LEU 653 HA -0.20 0.17 0.77 -0.75 4.35 4.34 1d2oA1 LEU 653 HB2 -1.83 0.01 0.02 -0.04 1.64 -0.21 1d2oA1 LEU 653 HB3 -0.75 -0.07 0.14 -0.04 1.64 0.91 1d2oA1 LEU 653 HG -0.08 0.04 -0.21 -0.04 1.64 1.35 1d2oA1 LEU 653 HD13 -0.14 0.03 -0.08 -0.04 0.93 0.70 1d2oA1 LEU 653 HD23 -0.51 -0.01 -0.10 -0.04 0.89 0.23 1d2oA1 TYR 654 H 0.12 0.85 0.42 -0.55 8.29 9.14 1d2oA1 TYR 654 HA -0.09 0.20 0.91 -0.75 4.56 4.83 1d2oA1 TYR 654 HB2 -0.05 0.01 -0.10 -0.04 3.06 2.88 1d2oA1 TYR 654 HB3 -0.07 -0.09 -0.32 -0.04 2.98 2.46 1d2oA1 TYR 654 HD2 -0.06 0.07 -0.60 -0.04 7.15 6.52 1d2oA1 TYR 654 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.65 1d2oA1 GLN 655 H -0.10 0.86 0.15 -0.55 8.47 8.84 1d2oA1 GLN 655 HA -0.45 0.20 0.91 -0.75 4.36 4.27 1d2oA1 GLN 655 HB2 -0.17 -0.03 -0.08 -0.04 2.15 1.83 1d2oA1 GLN 655 HB3 -0.14 0.08 0.08 -0.04 2.02 2.00 1d2oA1 GLN 655 HG2 -0.21 0.00 -0.25 -0.04 2.40 1.90 1d2oA1 GLN 655 HG3 -0.57 -0.00 -0.09 -0.04 2.39 1.68 1d2oA1 GLN 655 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1d2oA1 GLN 655 HE22 -0.11 -0.01 -0.10 -0.04 7.69 7.44 1d2oA1 ASP 656 H -0.24 0.80 0.28 -0.55 8.40 8.68 1d2oA1 ASP 656 HA -0.09 0.02 0.38 -0.75 4.63 4.19 1d2oA1 ASP 656 HB2 -0.10 0.09 -0.11 -0.04 2.71 2.55 1d2oA1 ASP 656 HB3 -0.07 0.02 0.22 -0.04 2.70 2.84 1d2oA1 GLY 657 H 0.00 0.08 -0.38 -0.55 8.43 7.58 1d2oA1 GLY 657 HA2 0.05 -0.04 0.18 -0.51 4.01 3.69 1d2oA1 GLY 657 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 1d2oA1 LYS 658 H -0.00 0.75 -0.54 -0.55 8.42 8.07 1d2oA1 LYS 658 HA 0.03 0.11 0.87 -0.75 4.32 4.58 1d2oA1 LYS 658 HB2 -0.07 0.03 0.08 -0.04 1.87 1.87 1d2oA1 LYS 658 HB3 -0.06 0.01 0.06 -0.04 1.79 1.75 1d2oA1 LYS 658 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.35 1d2oA1 LYS 658 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1d2oA1 LYS 658 HD2 -0.03 -0.09 0.05 -0.04 1.69 1.58 1d2oA1 LYS 658 HD3 -0.03 0.40 0.07 -0.04 1.68 2.08 1d2oA1 LYS 658 HE2 -0.07 -0.10 -0.04 -0.04 2.99 2.73 1d2oA1 LYS 658 HE3 -0.08 0.04 0.04 -0.04 2.99 2.95 1d2oA1 ALA 659 H -0.17 0.12 0.13 -0.55 8.40 7.94 1d2oA1 ALA 659 HA -1.27 0.06 0.42 -0.75 4.34 2.79 1d2oA1 ALA 659 HB3 -0.35 -0.00 0.05 -0.04 1.41 1.07 1d2oA1 THR 660 H -0.42 0.32 0.33 -0.55 8.28 7.96 1d2oA1 THR 660 HA -0.16 0.25 0.87 -0.75 4.39 4.59 1d2oA1 THR 660 HB -0.14 0.01 0.08 -0.04 4.32 4.23 1d2oA1 THR 660 HG23 -0.14 0.04 -0.14 -0.04 1.22 0.94 1d2oA1 GLY 661 H -0.23 0.07 0.07 -0.55 8.43 7.79 1d2oA1 GLY 661 HA2 -0.10 0.01 0.28 -0.51 4.01 3.68 1d2oA1 GLY 661 HA3 -0.09 0.22 0.70 -0.51 4.01 4.34 1d2oA1 LYS 662 H -0.21 0.03 -0.38 -0.55 8.42 7.31 1d2oA1 LYS 662 HA -0.03 0.11 0.56 -0.75 4.32 4.21 1d2oA1 LYS 662 HB2 -0.58 -0.10 0.15 -0.04 1.87 1.30 1d2oA1 LYS 662 HB3 -0.61 0.05 0.00 -0.04 1.79 1.20 1d2oA1 LYS 662 HG2 -0.06 0.05 -0.01 -0.04 1.46 1.40 1d2oA1 LYS 662 HG3 -0.16 0.03 -0.06 -0.04 1.46 1.23 1d2oA1 LYS 662 HD2 -0.29 -0.05 -0.04 -0.04 1.69 1.27 1d2oA1 LYS 662 HD3 -0.20 -0.03 -0.01 -0.04 1.68 1.41 1d2oA1 LYS 662 HE2 0.00 0.12 -0.05 -0.04 2.99 3.02 1d2oA1 LYS 662 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1d2oA1 THR 663 H 0.10 0.21 0.27 -0.55 8.28 8.31 1d2oA1 THR 663 HA 0.17 0.24 1.11 -0.75 4.39 5.16 1d2oA1 THR 663 HB 0.06 -0.02 0.03 -0.04 4.32 4.35 1d2oA1 THR 663 HG23 0.07 0.04 0.00 -0.04 1.22 1.30 1d2oA1 ALA 664 H 0.19 0.55 0.33 -0.55 8.40 8.92 1d2oA1 ALA 664 HA -0.15 0.12 0.65 -0.75 4.34 4.21 1d2oA1 ALA 664 HB3 -0.23 0.02 -0.16 -0.04 1.41 1.01 1d2oA1 ILE 665 H -0.13 0.24 0.10 -0.55 8.25 7.91 1d2oA1 ILE 665 HA 0.00 0.23 1.03 -0.75 4.18 4.69 1d2oA1 ILE 665 HB -0.07 -0.01 0.13 -0.04 1.89 1.89 1d2oA1 ILE 665 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 1d2oA1 ILE 665 HG13 0.01 0.02 -0.12 -0.04 1.21 1.08 1d2oA1 ILE 665 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.64 1d2oA1 ILE 665 HD13 -0.02 -0.06 -0.30 -0.04 0.88 0.46 1d2oA1 LEU 666 H 0.04 0.64 0.25 -0.55 8.37 8.75 1d2oA1 LEU 666 HA -0.12 0.14 0.79 -0.75 4.35 4.40 1d2oA1 LEU 666 HB2 0.28 -0.04 0.04 -0.04 1.64 1.89 1d2oA1 LEU 666 HB3 0.24 0.00 -0.06 -0.04 1.64 1.78 1d2oA1 LEU 666 HG 0.06 -0.05 -0.25 -0.04 1.64 1.35 1d2oA1 LEU 666 HD13 0.10 0.04 -0.26 -0.04 0.93 0.78 1d2oA1 LEU 666 HD23 -0.03 0.02 -0.51 -0.04 0.89 0.32 1d2oA1 ASN 667 H -0.52 0.17 0.21 -0.55 8.53 7.85 1d2oA1 ASN 667 HA -2.26 0.27 0.52 -0.75 4.76 2.53 1d2oA1 ASN 667 HB2 -0.47 -0.03 0.31 -0.04 2.88 2.65 1d2oA1 ASN 667 HB3 -0.38 0.14 0.05 -0.04 2.79 2.55 1d2oA1 ASN 667 HD21 -0.15 0.03 -0.07 -0.04 7.03 6.80 1d2oA1 ASN 667 HD22 -0.16 0.05 -0.15 -0.04 7.74 7.44 1d2oA1 GLU 668 H -0.55 0.30 0.21 -0.55 8.60 8.01 1d2oA1 GLU 668 HA -0.39 0.10 0.53 -0.75 4.29 3.78 1d2oA1 GLU 668 HB2 -0.06 0.07 0.18 -0.04 2.09 2.24 1d2oA1 GLU 668 HB3 -0.10 0.03 0.07 -0.04 1.99 1.95 1d2oA1 GLU 668 HG2 0.06 0.04 0.04 -0.04 2.34 2.43 1d2oA1 GLU 668 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1d2oA1 SER 669 H -0.25 0.09 -0.05 -0.55 8.46 7.71 1d2oA1 SER 669 HA -0.09 0.11 0.39 -0.75 4.49 4.14 1d2oA1 SER 669 HB2 -0.08 0.06 0.10 -0.04 3.95 3.99 1d2oA1 SER 669 HB3 -0.12 -0.02 0.12 -0.04 3.93 3.87 1d2oA1 ASN 670 H -0.26 0.03 -0.47 -0.55 8.53 7.29 1d2oA1 ASN 670 HA -0.08 0.30 1.02 -0.75 4.76 5.24 1d2oA1 ASN 670 HB2 -0.06 0.18 0.31 -0.04 2.88 3.26 1d2oA1 ASN 670 HB3 -0.08 0.01 0.04 -0.04 2.79 2.71 1d2oA1 ASN 670 HD21 -0.14 0.35 0.23 -0.04 7.03 7.42 1d2oA1 ASN 670 HD22 -0.09 -0.01 0.07 -0.04 7.74 7.67 1d2oA1 ASN 671 H -0.13 0.47 -0.17 -0.55 8.53 8.15 1d2oA1 ASN 671 HA 0.08 0.03 0.35 -0.75 4.76 4.47 1d2oA1 ASN 671 HB2 0.02 0.11 -0.11 -0.04 2.88 2.87 1d2oA1 ASN 671 HB3 0.08 -0.03 0.13 -0.04 2.79 2.94 1d2oA1 ASN 671 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1d2oA1 ASN 671 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 1d2oA1 TRP 672 H -0.35 0.41 -0.21 -0.55 7.97 7.28 1d2oA1 TRP 672 HA 0.02 -0.15 0.26 -0.75 4.62 4.00 1d2oA1 TRP 672 HB2 0.01 0.22 -0.03 -0.04 3.23 3.39 1d2oA1 TRP 672 HB3 -0.01 -0.12 0.19 -0.04 3.23 3.25 1d2oA1 TRP 672 HD1 0.07 0.01 -0.31 -0.04 7.22 6.95 1d2oA1 TRP 672 HE1 0.09 -0.01 -0.13 -0.04 10.20 10.10 1d2oA1 TRP 672 HE3 0.10 -0.06 -0.21 -0.04 7.59 7.38 1d2oA1 TRP 672 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 1d2oA1 TRP 672 HZ3 0.37 -0.07 -0.18 -0.04 7.13 7.21 1d2oA1 TRP 672 HH2 0.15 0.19 -0.34 -0.04 7.19 7.15 1d2oA1 THR 673 H 0.01 0.57 -0.19 -0.55 8.28 8.12 1d2oA1 THR 673 HA 0.02 0.39 1.20 -0.75 4.39 5.25 1d2oA1 THR 673 HB -0.03 -0.03 -0.06 -0.04 4.32 4.16 1d2oA1 THR 673 HG23 -0.03 -0.05 -0.05 -0.04 1.22 1.04 1d2oA1 HIS 674 H -0.11 0.49 0.31 -0.55 8.41 8.55 1d2oA1 HIS 674 HA -0.24 0.08 0.53 -0.75 4.63 4.24 1d2oA1 HIS 674 HB2 -0.28 0.10 -0.17 -0.04 3.26 2.87 1d2oA1 HIS 674 HB3 -0.61 -0.06 -0.10 -0.04 3.20 2.38 1d2oA1 HIS 674 HD2 -0.20 0.03 0.12 -0.04 6.97 6.87 1d2oA1 HIS 674 HE1 -0.48 -0.03 -0.08 -0.04 7.75 7.11 1d2oA1 THR 675 H -1.04 0.23 0.21 -0.55 8.28 7.14 1d2oA1 THR 675 HA -0.31 0.33 1.23 -0.75 4.39 4.88 1d2oA1 THR 675 HB -0.29 -0.04 0.16 -0.04 4.32 4.11 1d2oA1 THR 675 HG23 -0.08 0.03 -0.11 -0.04 1.22 1.02 1d2oA1 TRP 676 H 0.13 0.61 0.40 -0.55 7.97 8.55 1d2oA1 TRP 676 HA 0.01 0.14 0.86 -0.75 4.62 4.88 1d2oA1 TRP 676 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.22 1d2oA1 TRP 676 HB3 -0.00 0.07 0.04 -0.04 3.23 3.30 1d2oA1 TRP 676 HD1 0.11 0.03 -0.01 -0.04 7.22 7.31 1d2oA1 TRP 676 HE1 -0.00 0.17 -0.33 -0.04 10.20 10.00 1d2oA1 TRP 676 HE3 0.02 0.02 -0.13 -0.04 7.59 7.47 1d2oA1 TRP 676 HZ2 0.00 -0.01 -0.42 -0.04 7.44 6.97 1d2oA1 TRP 676 HZ3 0.06 -0.01 -0.27 -0.04 7.13 6.87 1d2oA1 TRP 676 HH2 0.06 -0.05 -0.33 -0.04 7.19 6.83 1d2oA1 THR 677 H 0.18 0.22 0.23 -0.55 8.28 8.35 1d2oA1 THR 677 HA 0.05 0.19 0.99 -0.75 4.39 4.86 1d2oA1 THR 677 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 1d2oA1 THR 677 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 1d2oA1 GLY 678 H 0.02 0.16 0.17 -0.55 8.43 8.23 1d2oA1 GLY 678 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 1d2oA1 GLY 678 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 1d2oA1 LEU 679 H -0.02 0.37 0.04 -0.55 8.37 8.21 1d2oA1 LEU 679 HA 0.01 0.14 0.70 -0.75 4.35 4.44 1d2oA1 LEU 679 HB2 -0.25 -0.03 -0.15 -0.04 1.64 1.17 1d2oA1 LEU 679 HB3 -0.43 0.05 -0.10 -0.04 1.64 1.11 1d2oA1 LEU 679 HG -0.08 -0.00 -0.27 -0.04 1.64 1.24 1d2oA1 LEU 679 HD13 -0.56 -0.01 -0.25 -0.04 0.93 0.07 1d2oA1 LEU 679 HD23 -0.09 0.01 -0.26 -0.04 0.89 0.51 1d2oA1 ASP 680 H 0.11 0.13 0.16 -0.55 8.40 8.25 1d2oA1 ASP 680 HA 0.04 0.19 0.64 -0.75 4.63 4.75 1d2oA1 ASP 680 HB2 0.08 -0.03 0.11 -0.04 2.71 2.82 1d2oA1 ASP 680 HB3 0.04 0.09 0.15 -0.04 2.70 2.94 1d2oA1 GLU 681 H 0.06 0.56 0.33 -0.55 8.60 9.00 1d2oA1 GLU 681 HA 0.13 0.14 0.60 -0.75 4.29 4.40 1d2oA1 GLU 681 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 1d2oA1 GLU 681 HB3 0.09 -0.05 0.02 -0.04 1.99 2.01 1d2oA1 GLU 681 HG2 0.10 0.01 -0.15 -0.04 2.34 2.26 1d2oA1 GLU 681 HG3 0.07 0.09 -0.38 -0.04 2.34 2.08 1d2oA1 LYS 682 H 0.04 0.13 0.09 -0.55 8.42 8.13 1d2oA1 LYS 682 HA 0.02 0.33 0.86 -0.75 4.32 4.78 1d2oA1 LYS 682 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.76 1d2oA1 LYS 682 HB3 0.01 -0.09 -0.20 -0.04 1.79 1.47 1d2oA1 LYS 682 HG2 0.03 0.09 -0.33 -0.04 1.46 1.21 1d2oA1 LYS 682 HG3 0.04 -0.14 -0.43 -0.04 1.46 0.89 1d2oA1 LYS 682 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 1d2oA1 LYS 682 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1d2oA1 LYS 682 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1d2oA1 LYS 682 HE3 0.01 -0.11 -0.13 -0.04 2.99 2.72 1d2oA1 ALA 683 H -0.00 0.54 -0.01 -0.55 8.40 8.38 1d2oA1 ALA 683 HA -0.01 0.09 0.68 -0.75 4.34 4.35 1d2oA1 ALA 683 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.36 1d2oA1 LYS 684 H -0.00 0.17 0.05 -0.55 8.42 8.08 1d2oA1 LYS 684 HA -0.00 0.03 0.34 -0.75 4.32 3.94 1d2oA1 LYS 684 HB2 -0.01 0.17 -0.08 -0.04 1.87 1.91 1d2oA1 LYS 684 HB3 -0.01 0.02 0.21 -0.04 1.79 1.98 1d2oA1 LYS 684 HG2 -0.01 0.01 0.05 -0.04 1.46 1.48 1d2oA1 LYS 684 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.29 1d2oA1 LYS 684 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1d2oA1 LYS 684 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1d2oA1 LYS 684 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1d2oA1 LYS 684 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1d2oA1 GLY 685 H 0.00 0.04 -0.15 -0.55 8.43 7.78 1d2oA1 GLY 685 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 1d2oA1 GLY 685 HA3 0.00 0.14 0.40 -0.51 4.01 4.04 1d2oA1 GLN 686 H -0.00 0.40 -0.64 -0.55 8.47 7.68 1d2oA1 GLN 686 HA 0.00 0.16 0.94 -0.75 4.36 4.72 1d2oA1 GLN 686 HB2 -0.01 0.11 0.06 -0.04 2.15 2.26 1d2oA1 GLN 686 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 1d2oA1 GLN 686 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 1d2oA1 GLN 686 HG3 -0.00 -0.00 -0.04 -0.04 2.39 2.30 1d2oA1 GLN 686 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 1d2oA1 GLN 686 HE22 0.00 -0.03 -0.16 -0.04 7.69 7.47 1d2oA1 GLN 687 H 0.01 0.12 0.15 -0.55 8.47 8.20 1d2oA1 GLN 687 HA 0.02 0.19 0.58 -0.75 4.36 4.40 1d2oA1 GLN 687 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1d2oA1 GLN 687 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1d2oA1 GLN 687 HG2 0.04 0.21 0.05 -0.04 2.40 2.66 1d2oA1 GLN 687 HG3 0.05 -0.05 0.06 -0.04 2.39 2.41 1d2oA1 GLN 687 HE21 0.07 -0.04 0.01 -0.04 6.97 6.96 1d2oA1 GLN 687 HE22 0.07 -0.01 0.02 -0.04 7.69 7.73 1d2oA1 VAL 688 H 0.01 0.52 0.22 -0.55 8.24 8.44 1d2oA1 VAL 688 HA -0.10 0.05 0.61 -0.75 4.13 3.94 1d2oA1 VAL 688 HB -0.12 -0.01 -0.10 -0.04 2.12 1.84 1d2oA1 VAL 688 HG13 0.06 0.02 -0.29 -0.04 0.97 0.72 1d2oA1 VAL 688 HG23 -0.65 -0.05 -0.26 -0.04 0.95 -0.04 1d2oA1 LYS 689 H -0.15 0.11 0.20 -0.55 8.42 8.02 1d2oA1 LYS 689 HA -0.02 0.17 0.88 -0.75 4.32 4.60 1d2oA1 LYS 689 HB2 -0.07 -0.09 0.16 -0.04 1.87 1.83 1d2oA1 LYS 689 HB3 -0.03 0.06 -0.03 -0.04 1.79 1.75 1d2oA1 LYS 689 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1d2oA1 LYS 689 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1d2oA1 LYS 689 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 1d2oA1 LYS 689 HD3 -0.04 0.02 -0.31 -0.04 1.68 1.31 1d2oA1 LYS 689 HE2 -0.06 -0.14 0.13 -0.04 2.99 2.88 1d2oA1 LYS 689 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.93 1d2oA1 TYR 690 H 0.14 0.18 0.20 -0.55 8.29 8.27 1d2oA1 TYR 690 HA -0.02 0.39 1.12 -0.75 4.56 5.30 1d2oA1 TYR 690 HB2 -0.02 -0.07 0.10 -0.04 3.06 3.03 1d2oA1 TYR 690 HB3 -0.02 0.01 0.02 -0.04 2.98 2.94 1d2oA1 TYR 690 HD2 -0.08 0.02 -0.12 -0.04 7.15 6.93 1d2oA1 TYR 690 HE2 -0.06 0.09 -0.11 -0.04 6.85 6.72 1d2oA1 THR 691 H 0.12 0.59 0.39 -0.55 8.28 8.83 1d2oA1 THR 691 HA 0.06 0.12 0.64 -0.75 4.39 4.46 1d2oA1 THR 691 HB -0.03 0.03 0.07 -0.04 4.32 4.34 1d2oA1 THR 691 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.89 1d2oA1 VAL 692 H 0.03 0.20 0.12 -0.55 8.24 8.04 1d2oA1 VAL 692 HA 0.12 0.34 1.11 -0.75 4.13 4.94 1d2oA1 VAL 692 HB 0.13 0.00 -0.18 -0.04 2.12 2.03 1d2oA1 VAL 692 HG13 0.26 0.02 -0.27 -0.04 0.97 0.94 1d2oA1 VAL 692 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 1d2oA1 GLU 693 H 0.12 0.48 0.28 -0.55 8.60 8.93 1d2oA1 GLU 693 HA -0.05 0.14 0.75 -0.75 4.29 4.38 1d2oA1 GLU 693 HB2 -0.02 -0.03 -0.06 -0.04 2.09 1.94 1d2oA1 GLU 693 HB3 -0.09 0.10 -0.03 -0.04 1.99 1.92 1d2oA1 GLU 693 HG2 -0.23 0.09 -0.12 -0.04 2.34 2.04 1d2oA1 GLU 693 HG3 -0.43 -0.10 -0.57 -0.04 2.34 1.20 1d2oA1 GLU 694 H -0.01 0.18 0.09 -0.55 8.60 8.31 1d2oA1 GLU 694 HA 0.05 0.07 0.77 -0.75 4.29 4.42 1d2oA1 GLU 694 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 1d2oA1 GLU 694 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1d2oA1 GLU 694 HG2 0.04 0.27 -0.12 -0.04 2.34 2.49 1d2oA1 GLU 694 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 1d2oA1 LEU 695 H 0.07 0.74 0.46 -0.55 8.37 9.09 1d2oA1 LEU 695 HA 0.06 0.13 0.64 -0.75 4.35 4.43 1d2oA1 LEU 695 HB2 0.07 0.11 -0.01 -0.04 1.64 1.77 1d2oA1 LEU 695 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.54 1d2oA1 LEU 695 HG 0.06 0.00 -0.05 -0.04 1.64 1.61 1d2oA1 LEU 695 HD13 0.11 0.02 -0.21 -0.04 0.93 0.80 1d2oA1 LEU 695 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 1d2oA1 THR 696 H 0.06 0.11 0.17 -0.55 8.28 8.08 1d2oA1 THR 696 HA 0.06 0.07 0.51 -0.75 4.39 4.28 1d2oA1 THR 696 HB 0.09 -0.02 0.14 -0.04 4.32 4.49 1d2oA1 THR 696 HG23 0.09 0.05 -0.16 -0.04 1.22 1.16 1d2oA1 LYS 697 H 0.06 0.14 0.18 -0.55 8.42 8.25 1d2oA1 LYS 697 HA 0.07 0.12 0.60 -0.75 4.32 4.36 1d2oA1 LYS 697 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 1d2oA1 LYS 697 HB3 0.05 -0.04 0.22 -0.04 1.79 1.98 1d2oA1 LYS 697 HG2 0.07 -0.04 -0.27 -0.04 1.46 1.17 1d2oA1 LYS 697 HG3 0.06 0.04 -0.03 -0.04 1.46 1.48 1d2oA1 LYS 697 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1d2oA1 LYS 697 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 1d2oA1 LYS 697 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1d2oA1 LYS 697 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 1d2oA1 VAL 698 H 0.11 0.25 0.05 -0.55 8.24 8.10 1d2oA1 VAL 698 HA 0.12 0.17 0.89 -0.75 4.13 4.55 1d2oA1 VAL 698 HB 0.20 -0.01 0.11 -0.04 2.12 2.38 1d2oA1 VAL 698 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 1d2oA1 VAL 698 HG23 0.13 0.03 -0.17 -0.04 0.95 0.90 1d2oA1 LYS 699 H 0.12 0.19 0.06 -0.55 8.42 8.23 1d2oA1 LYS 699 HA 0.12 0.01 0.38 -0.75 4.32 4.07 1d2oA1 LYS 699 HB2 0.08 -0.00 0.11 -0.04 1.87 2.02 1d2oA1 LYS 699 HB3 0.10 0.02 0.12 -0.04 1.79 2.00 1d2oA1 LYS 699 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.47 1d2oA1 LYS 699 HG3 0.08 0.04 -0.17 -0.04 1.46 1.37 1d2oA1 LYS 699 HD2 0.05 0.01 0.03 -0.04 1.69 1.73 1d2oA1 LYS 699 HD3 0.07 -0.02 0.09 -0.04 1.68 1.78 1d2oA1 LYS 699 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1d2oA1 LYS 699 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1d2oA1 GLY 700 H 0.11 0.13 0.16 -0.55 8.43 8.29 1d2oA1 GLY 700 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 1d2oA1 GLY 700 HA3 0.21 0.17 0.68 -0.51 4.01 4.56 1d2oA1 TYR 701 H 0.38 0.56 -0.28 -0.55 8.29 8.40 1d2oA1 TYR 701 HA 0.17 0.30 1.11 -0.75 4.56 5.38 1d2oA1 TYR 701 HB2 0.21 0.02 -0.02 -0.04 3.06 3.23 1d2oA1 TYR 701 HB3 0.19 -0.03 -0.16 -0.04 2.98 2.94 1d2oA1 TYR 701 HD2 0.27 0.02 -0.50 -0.04 7.15 6.90 1d2oA1 TYR 701 HE2 0.11 0.03 -0.27 -0.04 6.85 6.67 1d2oA1 THR 702 H 0.14 0.77 0.42 -0.55 8.28 9.06 1d2oA1 THR 702 HA 0.08 0.10 0.80 -0.75 4.39 4.62 1d2oA1 THR 702 HB 0.03 0.04 0.07 -0.04 4.32 4.42 1d2oA1 THR 702 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 1d2oA1 THR 703 H 0.07 0.17 0.19 -0.55 8.28 8.17 1d2oA1 THR 703 HA 0.06 0.32 1.33 -0.75 4.39 5.34 1d2oA1 THR 703 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1d2oA1 THR 703 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.94 1d2oA1 HIS 704 H 0.07 0.69 0.37 -0.55 8.41 9.00 1d2oA1 HIS 704 HA -0.01 0.15 0.96 -0.75 4.63 4.97 1d2oA1 HIS 704 HB2 -0.00 -0.00 -0.10 -0.04 3.26 3.12 1d2oA1 HIS 704 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 1d2oA1 HIS 704 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.76 1d2oA1 HIS 704 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.74 1d2oA1 VAL 705 H -0.54 0.20 0.21 -0.55 8.24 7.56 1d2oA1 VAL 705 HA -0.10 0.30 1.29 -0.75 4.13 4.87 1d2oA1 VAL 705 HB -0.16 -0.02 0.10 -0.04 2.12 2.00 1d2oA1 VAL 705 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.69 1d2oA1 VAL 705 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 1d2oA1 ASP 706 H -0.04 0.80 0.39 -0.55 8.40 9.00 1d2oA1 ASP 706 HA -0.04 0.11 0.91 -0.75 4.63 4.86 1d2oA1 ASP 706 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1d2oA1 ASP 706 HB3 0.00 0.04 0.36 -0.04 2.70 3.06 1d2oA1 ASN 707 H -0.02 0.24 0.11 -0.55 8.53 8.31 1d2oA1 ASN 707 HA 0.02 0.18 0.88 -0.75 4.76 5.09 1d2oA1 ASN 707 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 1d2oA1 ASN 707 HB3 0.02 0.14 0.25 -0.04 2.79 3.15 1d2oA1 ASN 707 HD21 -0.08 0.06 -0.03 -0.04 7.03 6.94 1d2oA1 ASN 707 HD22 -0.06 0.04 -0.00 -0.04 7.74 7.68 1d2oA1 ASN 708 H 0.02 0.11 -0.19 -0.55 8.53 7.92 1d2oA1 ASN 708 HA 0.02 0.13 0.46 -0.75 4.76 4.62 1d2oA1 ASN 708 HB2 0.03 0.01 0.06 -0.04 2.88 2.93 1d2oA1 ASN 708 HB3 0.03 0.02 0.02 -0.04 2.79 2.83 1d2oA1 ASN 708 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1d2oA1 ASN 708 HD22 0.02 0.02 0.02 -0.04 7.74 7.77 1d2oA1 ASP 709 H 0.04 0.20 -0.36 -0.55 8.40 7.73 1d2oA1 ASP 709 HA 0.06 0.21 0.81 -0.75 4.63 4.94 1d2oA1 ASP 709 HB2 0.05 0.11 -0.19 -0.04 2.71 2.64 1d2oA1 ASP 709 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 1d2oA1 MET 710 H 0.03 0.26 0.13 -0.55 8.47 8.34 1d2oA1 MET 710 HA 0.06 0.12 0.38 -0.75 4.52 4.33 1d2oA1 MET 710 HB2 -0.03 0.03 0.18 -0.04 2.15 2.30 1d2oA1 MET 710 HB3 0.02 0.05 0.16 -0.04 2.03 2.22 1d2oA1 MET 710 HG2 -0.14 -0.12 0.14 -0.04 2.63 2.47 1d2oA1 MET 710 HG3 -0.10 0.09 -0.02 -0.04 2.56 2.49 1d2oA1 MET 710 HE3 -0.29 0.09 -0.09 -0.04 2.10 1.77 1d2oA1 GLY 711 H 0.09 -0.09 -0.51 -0.55 8.43 7.37 1d2oA1 GLY 711 HA2 0.07 0.11 0.70 -0.51 4.01 4.38 1d2oA1 GLY 711 HA3 0.09 0.10 0.36 -0.51 4.01 4.05 1d2oA1 ASN 712 H 0.05 0.42 -0.23 -0.55 8.53 8.24 1d2oA1 ASN 712 HA 0.03 0.20 0.68 -0.75 4.76 4.91 1d2oA1 ASN 712 HB2 0.03 -0.07 -0.37 -0.04 2.88 2.43 1d2oA1 ASN 712 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 1d2oA1 ASN 712 HD21 0.01 -0.00 -0.12 -0.04 7.03 6.88 1d2oA1 ASN 712 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.60 1d2oA1 LEU 713 H 0.06 0.34 -0.00 -0.55 8.37 8.23 1d2oA1 LEU 713 HA 0.04 0.10 0.63 -0.75 4.35 4.37 1d2oA1 LEU 713 HB2 0.11 0.37 0.22 -0.04 1.64 2.30 1d2oA1 LEU 713 HB3 0.10 -0.10 -0.04 -0.04 1.64 1.56 1d2oA1 LEU 713 HG 0.08 -0.10 -0.03 -0.04 1.64 1.55 1d2oA1 LEU 713 HD13 0.06 0.04 -0.11 -0.04 0.93 0.88 1d2oA1 LEU 713 HD23 0.17 0.01 -0.13 -0.04 0.89 0.89 1d2oA1 ILE 714 H 0.01 0.40 0.41 -0.55 8.25 8.52 1d2oA1 ILE 714 HA -0.01 0.24 1.13 -0.75 4.18 4.78 1d2oA1 ILE 714 HB -0.00 -0.09 0.19 -0.04 1.89 1.94 1d2oA1 ILE 714 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 1d2oA1 ILE 714 HG13 0.01 0.17 -0.42 -0.04 1.21 0.93 1d2oA1 ILE 714 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1d2oA1 ILE 714 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.77 1d2oA1 THR 715 H -0.05 0.76 0.34 -0.55 8.28 8.78 1d2oA1 THR 715 HA -0.06 0.17 1.07 -0.75 4.39 4.82 1d2oA1 THR 715 HB -0.09 0.03 0.12 -0.04 4.32 4.34 1d2oA1 THR 715 HG23 -0.13 -0.01 -0.26 -0.04 1.22 0.78 1d2oA1 THR 716 H -0.05 0.64 0.36 -0.55 8.28 8.68 1d2oA1 THR 716 HA -0.21 0.34 1.27 -0.75 4.39 5.04 1d2oA1 THR 716 HB -0.04 0.05 0.01 -0.04 4.32 4.30 1d2oA1 THR 716 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1d2oA1 ASN 717 H -0.27 0.61 0.37 -0.55 8.53 8.70 1d2oA1 ASN 717 HA 0.05 0.28 1.04 -0.75 4.76 5.37 1d2oA1 ASN 717 HB2 -0.60 -0.04 0.10 -0.04 2.88 2.30 1d2oA1 ASN 717 HB3 0.25 0.03 -0.08 -0.04 2.79 2.95 1d2oA1 ASN 717 HD21 -0.13 -0.07 -0.20 -0.04 7.03 6.59 1d2oA1 ASN 717 HD22 -0.11 0.16 -0.52 -0.04 7.74 7.23 1d2oA1 LYS 718 H 0.17 0.70 0.35 -0.55 8.42 9.09 1d2oA1 LYS 718 HA 0.18 0.24 1.03 -0.75 4.32 5.01 1d2oA1 LYS 718 HB2 0.07 -0.03 0.04 -0.04 1.87 1.90 1d2oA1 LYS 718 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 1d2oA1 LYS 718 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 1d2oA1 LYS 718 HG3 0.06 0.07 0.14 -0.04 1.46 1.69 1d2oA1 LYS 718 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1d2oA1 LYS 718 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1d2oA1 LYS 718 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1d2oA1 LYS 718 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1d2oA1 TYR 719 H 0.12 0.67 0.34 -0.55 8.29 8.87 1d2oA1 TYR 719 HA -0.68 0.13 0.67 -0.75 4.56 3.93 1d2oA1 TYR 719 HB2 -0.69 -0.05 0.03 -0.04 3.06 2.32 1d2oA1 TYR 719 HB3 -0.20 -0.02 0.29 -0.04 2.98 3.00 1d2oA1 TYR 719 HD2 -0.53 -0.00 -0.10 -0.04 7.15 6.47 1d2oA1 TYR 719 HE2 -0.10 -0.04 -0.03 -0.04 6.85 6.64 1d2oA1 THR 720 H -0.34 0.80 0.32 -0.55 8.28 8.51 1d2oA1 THR 720 HA -0.35 0.13 0.86 -0.75 4.39 4.27 1d2oA1 THR 720 HB -0.12 -0.02 0.17 -0.04 4.32 4.30 1d2oA1 THR 720 HG23 -0.10 0.00 -0.00 -0.04 1.22 1.07 1d2oA1 PRO 721 HA -0.23 0.08 0.25 -0.51 4.44 4.02 1d2oA1 PRO 721 HB2 -0.17 0.00 0.06 -0.04 2.28 2.13 1d2oA1 PRO 721 HB3 -0.13 0.02 0.07 -0.04 2.02 1.93 1d2oA1 PRO 721 HG2 -0.29 0.03 0.02 -0.04 2.03 1.75 1d2oA1 PRO 721 HG3 -0.90 0.06 0.01 -0.04 2.03 1.16 1d2oA1 PRO 721 HD2 -0.38 0.08 0.09 -0.04 3.68 3.43 1d2oA1 PRO 721 HD3 -1.13 0.20 -0.15 -0.04 3.65 2.53