============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 16 0.840 -59.108 23.260 -36.143 -99.200 -91.000 TYR 19 0.840 -59.454 20.096 -46.851 -99.200 -91.000 TRP 28 1.040 -54.897 24.614 -51.316 -99.200 -91.000 TRP6 28 1.020 -55.081 26.193 -49.566 -99.200 -91.000 TRP 48 1.040 -33.243 43.251 -62.437 -99.200 -91.000 TRP6 48 1.020 -34.900 44.911 -62.298 -99.200 -91.000 PHE 55 1.000 -32.543 50.058 -56.800 -99.200 -91.000 HIS 59 0.900 -29.569 56.091 -47.260 -99.200 -91.000 TYR 69 0.840 -43.323 54.213 -52.706 -99.200 -91.000 TRP 71 1.040 -44.380 44.729 -54.517 -99.200 -91.000 TRP6 71 1.020 -45.803 42.871 -54.809 -99.200 -91.000 PHE 77 1.000 -42.758 45.891 -69.064 -99.200 -91.000 TRP 81 1.040 -40.079 39.559 -72.259 -99.200 -91.000 TRP6 81 1.020 -39.748 40.658 -74.321 -99.200 -91.000 TYR 84 0.840 -44.080 39.982 -77.491 -99.200 -91.000 PHE 94 1.000 -50.240 33.660 -63.779 -99.200 -91.000 TYR 111 0.840 -63.539 39.122 -66.790 -99.200 -91.000 HIS 116 0.900 -57.240 45.445 -64.595 -99.200 -91.000 TYR 119 0.840 -53.319 47.566 -71.241 -99.200 -91.000 HIS 125 0.900 -49.024 39.816 -80.406 -99.200 -91.000 TYR 131 0.840 -34.074 39.843 -73.156 -99.200 -91.000 TYR 134 0.840 -38.972 42.479 -70.474 -99.200 -91.000 PHE 157 1.000 -35.370 58.011 -58.989 -99.200 -91.000 TYR 164 0.840 -30.802 52.149 -66.108 -99.200 -91.000 PHE 186 1.000 -39.044 58.332 -75.291 -99.200 -91.000 TYR 187 0.840 -47.858 59.474 -77.306 -99.200 -91.000 HIS 197 0.900 -47.048 54.715 -62.383 -99.200 -91.000 TYR 206 0.840 -57.544 39.411 -56.767 -99.200 -91.000 PHE 208 1.000 -53.848 47.644 -51.391 -99.200 -91.000 PHE 211 1.000 -54.182 41.527 -45.559 -99.200 -91.000 PHE 232 1.000 -41.212 57.819 -69.558 -99.200 -91.000 HIS 233 0.900 -46.167 60.364 -73.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h52D1 PRO 530 HA 0.00 -0.10 0.21 -0.51 4.44 4.04 3h52D1 PRO 530 HB2 0.00 0.01 -0.09 -0.04 2.28 2.17 3h52D1 PRO 530 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 3h52D1 PRO 530 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 3h52D1 PRO 530 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 3h52D1 PRO 530 HD2 0.00 0.01 0.02 -0.04 3.68 3.68 3h52D1 PRO 530 HD3 0.00 0.00 0.03 -0.04 3.65 3.64 3h52D1 THR 531 H 0.00 0.09 0.10 -0.55 8.28 7.92 3h52D1 THR 531 HA 0.00 0.17 0.55 -0.75 4.39 4.35 3h52D1 THR 531 HB 0.00 -0.24 0.02 -0.04 4.32 4.06 3h52D1 THR 531 HG23 0.00 0.00 0.12 -0.04 1.22 1.30 3h52D1 LEU 532 H 0.00 0.20 0.20 -0.55 8.37 8.22 3h52D1 LEU 532 HA 0.00 0.15 0.45 -0.75 4.35 4.20 3h52D1 LEU 532 HB2 0.00 0.03 0.19 -0.04 1.64 1.83 3h52D1 LEU 532 HB3 0.00 0.00 0.07 -0.04 1.64 1.67 3h52D1 LEU 532 HG 0.00 0.00 0.02 -0.04 1.64 1.62 3h52D1 LEU 532 HD13 0.00 0.02 0.06 -0.04 0.93 0.96 3h52D1 LEU 532 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 3h52D1 VAL 533 H 0.00 0.07 -0.17 -0.55 8.24 7.59 3h52D1 VAL 533 HA 0.00 0.14 0.42 -0.75 4.13 3.94 3h52D1 VAL 533 HB 0.00 -0.00 0.06 -0.04 2.12 2.14 3h52D1 VAL 533 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 3h52D1 VAL 533 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3h52D1 SER 534 H 0.00 0.07 -0.44 -0.55 8.46 7.55 3h52D1 SER 534 HA 0.00 0.10 0.45 -0.75 4.49 4.29 3h52D1 SER 534 HB2 0.00 0.12 -0.02 -0.04 3.95 4.01 3h52D1 SER 534 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 3h52D1 LEU 535 H 0.00 0.42 -0.14 -0.55 8.37 8.10 3h52D1 LEU 535 HA 0.00 0.06 0.51 -0.75 4.35 4.17 3h52D1 LEU 535 HB2 0.00 0.10 0.17 -0.04 1.64 1.87 3h52D1 LEU 535 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 3h52D1 LEU 535 HG 0.00 0.00 0.01 -0.04 1.64 1.61 3h52D1 LEU 535 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 3h52D1 LEU 535 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 3h52D1 LEU 536 H 0.00 0.55 -0.04 -0.55 8.37 8.34 3h52D1 LEU 536 HA 0.00 0.02 0.23 -0.75 4.35 3.85 3h52D1 LEU 536 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 3h52D1 LEU 536 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 3h52D1 LEU 536 HG 0.00 0.19 0.03 -0.04 1.64 1.82 3h52D1 LEU 536 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3h52D1 LEU 536 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3h52D1 GLU 537 H 0.00 0.36 -0.51 -0.55 8.60 7.91 3h52D1 GLU 537 HA 0.00 0.04 0.51 -0.75 4.29 4.09 3h52D1 GLU 537 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 3h52D1 GLU 537 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 3h52D1 GLU 537 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 3h52D1 GLU 537 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 3h52D1 VAL 538 H 0.00 0.47 -0.03 -0.55 8.24 8.13 3h52D1 VAL 538 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 3h52D1 VAL 538 HB 0.00 0.04 0.23 -0.04 2.12 2.35 3h52D1 VAL 538 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.79 3h52D1 VAL 538 HG23 0.00 0.08 0.07 -0.04 0.95 1.06 3h52D1 ILE 539 H 0.00 0.55 -0.20 -0.55 8.25 8.06 3h52D1 ILE 539 HA 0.00 0.08 0.25 -0.75 4.18 3.77 3h52D1 ILE 539 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 3h52D1 ILE 539 HG12 0.00 0.23 -0.07 -0.04 1.49 1.60 3h52D1 ILE 539 HG13 0.00 -0.03 -0.15 -0.04 1.21 0.99 3h52D1 ILE 539 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 3h52D1 ILE 539 HD13 0.00 -0.05 -0.12 -0.04 0.88 0.67 3h52D1 GLU 540 H 0.00 0.27 -0.64 -0.55 8.60 7.68 3h52D1 GLU 540 HA 0.00 0.03 0.54 -0.75 4.29 4.10 3h52D1 GLU 540 HB2 0.00 0.03 0.11 -0.04 2.09 2.20 3h52D1 GLU 540 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 3h52D1 GLU 540 HG2 0.00 -0.10 -0.03 -0.04 2.34 2.17 3h52D1 GLU 540 HG3 0.00 0.15 -0.16 -0.04 2.34 2.29 3h52D1 PRO 541 HA 0.01 0.02 0.57 -0.51 4.44 4.53 3h52D1 PRO 541 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 3h52D1 PRO 541 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 3h52D1 PRO 541 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 3h52D1 PRO 541 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 3h52D1 PRO 541 HD2 0.01 0.00 0.23 -0.04 3.68 3.88 3h52D1 PRO 541 HD3 0.01 0.28 0.34 -0.04 3.65 4.23 3h52D1 GLU 542 H 0.02 0.10 0.17 -0.55 8.60 8.33 3h52D1 GLU 542 HA 0.02 0.01 0.47 -0.75 4.29 4.04 3h52D1 GLU 542 HB2 0.03 -0.03 0.03 -0.04 2.09 2.09 3h52D1 GLU 542 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 3h52D1 GLU 542 HG2 0.02 0.04 0.13 -0.04 2.34 2.48 3h52D1 GLU 542 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3h52D1 VAL 543 H 0.03 0.05 0.15 -0.55 8.24 7.92 3h52D1 VAL 543 HA 0.01 0.10 0.42 -0.75 4.13 3.91 3h52D1 VAL 543 HB 0.00 -0.06 0.14 -0.04 2.12 2.16 3h52D1 VAL 543 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 3h52D1 VAL 543 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 3h52D1 LEU 544 H 0.02 0.09 0.17 -0.55 8.37 8.11 3h52D1 LEU 544 HA 0.12 0.08 0.43 -0.75 4.35 4.24 3h52D1 LEU 544 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 3h52D1 LEU 544 HB3 0.06 0.09 0.07 -0.04 1.64 1.82 3h52D1 LEU 544 HG 0.05 0.02 -0.02 -0.04 1.64 1.64 3h52D1 LEU 544 HD13 0.02 0.01 0.06 -0.04 0.93 0.99 3h52D1 LEU 544 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 3h52D1 TYR 545 H 0.28 0.12 0.19 -0.55 8.29 8.33 3h52D1 TYR 545 HA 0.00 0.15 0.81 -0.75 4.56 4.77 3h52D1 TYR 545 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 3h52D1 TYR 545 HB3 0.01 -0.26 0.12 -0.04 2.98 2.81 3h52D1 TYR 545 HD2 0.01 -0.01 0.00 -0.04 7.15 7.11 3h52D1 TYR 545 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 3h52D1 ALA 546 H 0.05 0.12 0.19 -0.55 8.40 8.20 3h52D1 ALA 546 HA 0.05 0.22 0.65 -0.75 4.34 4.50 3h52D1 ALA 546 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 3h52D1 GLY 547 H 0.17 0.01 -0.07 -0.55 8.43 7.99 3h52D1 GLY 547 HA2 0.08 0.03 0.26 -0.51 4.01 3.87 3h52D1 GLY 547 HA3 0.08 0.15 0.49 -0.51 4.01 4.22 3h52D1 TYR 548 H 0.12 -0.10 -0.15 -0.55 8.29 7.62 3h52D1 TYR 548 HA -0.36 0.16 0.47 -0.75 4.56 4.08 3h52D1 TYR 548 HB2 -0.17 0.07 -0.04 -0.04 3.06 2.87 3h52D1 TYR 548 HB3 -0.10 -0.06 0.03 -0.04 2.98 2.81 3h52D1 TYR 548 HD2 -0.25 0.03 -0.09 -0.04 7.15 6.80 3h52D1 TYR 548 HE2 -0.15 0.01 -0.05 -0.04 6.85 6.62 3h52D1 ASP 549 H -1.25 0.22 0.04 -0.55 8.40 6.86 3h52D1 ASP 549 HA -0.30 0.09 0.81 -0.75 4.63 4.47 3h52D1 ASP 549 HB2 -0.15 0.17 -0.34 -0.04 2.71 2.34 3h52D1 ASP 549 HB3 -0.26 0.05 0.03 -0.04 2.70 2.49 3h52D1 SER 550 H -0.29 0.20 0.13 -0.55 8.46 7.95 3h52D1 SER 550 HA -0.32 0.18 0.40 -0.75 4.49 4.00 3h52D1 SER 550 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 3h52D1 SER 550 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 3h52D1 SER 551 H -0.13 0.02 -0.36 -0.55 8.46 7.44 3h52D1 SER 551 HA -0.04 0.11 0.59 -0.75 4.49 4.40 3h52D1 SER 551 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 3h52D1 SER 551 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.85 3h52D1 VAL 552 H -0.12 0.34 -0.25 -0.55 8.24 7.66 3h52D1 VAL 552 HA 0.03 0.16 0.80 -0.75 4.13 4.38 3h52D1 VAL 552 HB 0.01 0.01 0.10 -0.04 2.12 2.20 3h52D1 VAL 552 HG13 0.21 0.01 -0.02 -0.04 0.97 1.13 3h52D1 VAL 552 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 3h52D1 PRO 553 HA 0.03 0.14 0.52 -0.51 4.44 4.62 3h52D1 PRO 553 HB2 0.06 -0.27 0.07 -0.04 2.28 2.10 3h52D1 PRO 553 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 3h52D1 PRO 553 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 3h52D1 PRO 553 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 3h52D1 PRO 553 HD2 0.06 0.01 0.24 -0.04 3.68 3.95 3h52D1 PRO 553 HD3 0.03 0.42 0.26 -0.04 3.65 4.32 3h52D1 ASP 554 H 0.06 0.20 0.19 -0.55 8.40 8.30 3h52D1 ASP 554 HA 0.16 0.12 0.46 -0.75 4.63 4.62 3h52D1 ASP 554 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 3h52D1 ASP 554 HB3 0.10 0.03 0.03 -0.04 2.70 2.82 3h52D1 SER 555 H 0.07 0.08 -0.16 -0.55 8.46 7.90 3h52D1 SER 555 HA 0.07 0.09 0.42 -0.75 4.49 4.31 3h52D1 SER 555 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 3h52D1 SER 555 HB3 0.06 -0.07 0.09 -0.04 3.93 3.96 3h52D1 THR 556 H 0.09 0.12 -0.20 -0.55 8.28 7.75 3h52D1 THR 556 HA 0.05 0.03 0.23 -0.75 4.39 3.95 3h52D1 THR 556 HB 0.12 0.10 0.02 -0.04 4.32 4.51 3h52D1 THR 556 HG23 0.06 0.01 -0.02 -0.04 1.22 1.22 3h52D1 TRP 557 H 0.27 0.49 -0.21 -0.55 7.97 7.97 3h52D1 TRP 557 HA 0.02 0.03 0.28 -0.75 4.62 4.19 3h52D1 TRP 557 HB2 0.02 0.06 0.03 -0.04 3.23 3.29 3h52D1 TRP 557 HB3 0.03 0.01 0.11 -0.04 3.23 3.35 3h52D1 TRP 557 HD1 0.05 -0.01 -0.15 -0.04 7.22 7.07 3h52D1 TRP 557 HE1 0.05 0.01 -0.05 -0.04 10.20 10.17 3h52D1 TRP 557 HE3 0.01 -0.02 0.01 -0.04 7.59 7.55 3h52D1 TRP 557 HZ2 0.05 0.02 -0.01 -0.04 7.44 7.45 3h52D1 TRP 557 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 3h52D1 TRP 557 HH2 0.03 0.05 0.01 -0.04 7.19 7.25 3h52D1 ARG 558 H 0.22 0.57 -0.11 -0.55 8.46 8.59 3h52D1 ARG 558 HA -0.00 0.00 0.39 -0.75 4.34 3.98 3h52D1 ARG 558 HB2 0.14 0.01 0.14 -0.04 1.90 2.16 3h52D1 ARG 558 HB3 0.07 0.10 0.20 -0.04 1.80 2.13 3h52D1 ARG 558 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.47 3h52D1 ARG 558 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 3h52D1 ARG 558 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 3h52D1 ARG 558 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.22 3h52D1 ILE 559 H 0.00 0.51 -0.04 -0.55 8.25 8.18 3h52D1 ILE 559 HA -0.06 -0.02 0.26 -0.75 4.18 3.61 3h52D1 ILE 559 HB -0.02 0.07 0.13 -0.04 1.89 2.02 3h52D1 ILE 559 HG12 0.01 0.12 0.10 -0.04 1.49 1.67 3h52D1 ILE 559 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.10 3h52D1 ILE 559 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3h52D1 ILE 559 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 3h52D1 MET 560 H -0.11 0.79 -0.09 -0.55 8.47 8.52 3h52D1 MET 560 HA -0.14 0.01 0.46 -0.75 4.52 4.09 3h52D1 MET 560 HB2 -0.14 0.10 0.07 -0.04 2.15 2.14 3h52D1 MET 560 HB3 -0.11 -0.04 0.04 -0.04 2.03 1.88 3h52D1 MET 560 HG2 -0.03 0.00 0.03 -0.04 2.63 2.59 3h52D1 MET 560 HG3 0.01 0.00 -0.01 -0.04 2.56 2.52 3h52D1 MET 560 HE3 0.08 0.01 0.00 -0.04 2.10 2.15 3h52D1 THR 561 H -0.43 0.84 0.02 -0.55 8.28 8.17 3h52D1 THR 561 HA -0.41 -0.01 0.60 -0.75 4.39 3.81 3h52D1 THR 561 HB -0.51 0.09 0.22 -0.04 4.32 4.08 3h52D1 THR 561 HG23 -0.19 -0.03 -0.09 -0.04 1.22 0.87 3h52D1 THR 562 H -0.17 0.88 0.06 -0.55 8.28 8.50 3h52D1 THR 562 HA -0.08 -0.02 0.40 -0.75 4.39 3.94 3h52D1 THR 562 HB -0.08 0.10 0.08 -0.04 4.32 4.37 3h52D1 THR 562 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 3h52D1 LEU 563 H -0.16 0.62 -0.15 -0.55 8.37 8.14 3h52D1 LEU 563 HA -0.17 -0.02 0.43 -0.75 4.35 3.84 3h52D1 LEU 563 HB2 -0.19 0.10 0.24 -0.04 1.64 1.76 3h52D1 LEU 563 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.34 3h52D1 LEU 563 HG -0.40 0.05 0.03 -0.04 1.64 1.28 3h52D1 LEU 563 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.45 3h52D1 LEU 563 HD23 -0.97 -0.02 0.01 -0.04 0.89 -0.13 3h52D1 ASN 564 H -0.13 0.62 -0.13 -0.55 8.53 8.35 3h52D1 ASN 564 HA -0.04 -0.02 0.40 -0.75 4.76 4.34 3h52D1 ASN 564 HB2 -0.13 0.18 0.28 -0.04 2.88 3.16 3h52D1 ASN 564 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.64 3h52D1 ASN 564 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 3h52D1 ASN 564 HD22 -0.03 -0.11 0.06 -0.04 7.74 7.62 3h52D1 MET 565 H -0.08 0.62 -0.04 -0.55 8.47 8.42 3h52D1 MET 565 HA -0.03 -0.00 0.51 -0.75 4.52 4.25 3h52D1 MET 565 HB2 -0.04 0.12 0.14 -0.04 2.15 2.32 3h52D1 MET 565 HB3 -0.02 -0.04 -0.03 -0.04 2.03 1.90 3h52D1 MET 565 HG2 -0.03 -0.04 0.05 -0.04 2.63 2.57 3h52D1 MET 565 HG3 -0.06 0.11 0.07 -0.04 2.56 2.63 3h52D1 MET 565 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 3h52D1 LEU 566 H -0.04 0.57 -0.16 -0.55 8.37 8.19 3h52D1 LEU 566 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 3h52D1 LEU 566 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 3h52D1 LEU 566 HB3 -0.02 0.12 0.20 -0.04 1.64 1.91 3h52D1 LEU 566 HG 0.06 0.01 -0.28 -0.04 1.64 1.38 3h52D1 LEU 566 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 3h52D1 LEU 566 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 3h52D1 GLY 567 H -0.00 0.80 0.03 -0.55 8.43 8.72 3h52D1 GLY 567 HA2 0.08 -0.02 0.42 -0.51 4.01 3.99 3h52D1 GLY 567 HA3 0.06 0.07 0.30 -0.51 4.01 3.93 3h52D1 GLY 568 H -0.01 0.62 -0.23 -0.55 8.43 8.27 3h52D1 GLY 568 HA2 -0.05 -0.04 0.43 -0.51 4.01 3.84 3h52D1 GLY 568 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 3h52D1 ARG 569 H 0.01 0.51 -0.14 -0.55 8.46 8.28 3h52D1 ARG 569 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 3h52D1 ARG 569 HB2 0.02 0.12 0.20 -0.04 1.90 2.19 3h52D1 ARG 569 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 3h52D1 ARG 569 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3h52D1 ARG 569 HG3 0.00 0.15 0.08 -0.04 1.67 1.86 3h52D1 ARG 569 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3h52D1 ARG 569 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3h52D1 GLN 570 H 0.04 0.59 -0.07 -0.55 8.47 8.48 3h52D1 GLN 570 HA 0.05 -0.01 0.44 -0.75 4.36 4.09 3h52D1 GLN 570 HB2 0.09 0.10 0.19 -0.04 2.15 2.48 3h52D1 GLN 570 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.02 3h52D1 GLN 570 HG2 0.06 -0.04 0.03 -0.04 2.40 2.41 3h52D1 GLN 570 HG3 0.06 0.00 0.01 -0.04 2.39 2.42 3h52D1 GLN 570 HE21 0.13 0.06 -0.01 -0.04 6.97 7.11 3h52D1 GLN 570 HE22 0.08 -0.04 -0.03 -0.04 7.69 7.66 3h52D1 VAL 571 H 0.04 0.66 -0.04 -0.55 8.24 8.35 3h52D1 VAL 571 HA 0.11 -0.01 0.39 -0.75 4.13 3.87 3h52D1 VAL 571 HB -0.10 0.17 0.19 -0.04 2.12 2.33 3h52D1 VAL 571 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.56 3h52D1 VAL 571 HG23 -0.22 0.00 0.02 -0.04 0.95 0.72 3h52D1 ILE 572 H -0.01 0.46 -0.15 -0.55 8.25 8.00 3h52D1 ILE 572 HA 0.00 -0.01 0.38 -0.75 4.18 3.81 3h52D1 ILE 572 HB 0.01 0.16 0.20 -0.04 1.89 2.22 3h52D1 ILE 572 HG12 -0.02 -0.05 0.05 -0.04 1.49 1.44 3h52D1 ILE 572 HG13 -0.03 0.09 0.10 -0.04 1.21 1.33 3h52D1 ILE 572 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3h52D1 ILE 572 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 3h52D1 ALA 573 H 0.04 0.64 -0.04 -0.55 8.40 8.50 3h52D1 ALA 573 HA 0.07 -0.04 0.44 -0.75 4.34 4.06 3h52D1 ALA 573 HB3 0.05 0.01 0.12 -0.04 1.41 1.56 3h52D1 ALA 574 H 0.09 0.84 -0.09 -0.55 8.40 8.69 3h52D1 ALA 574 HA 0.20 -0.04 0.46 -0.75 4.34 4.21 3h52D1 ALA 574 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 3h52D1 VAL 575 H 0.10 0.59 -0.10 -0.55 8.24 8.28 3h52D1 VAL 575 HA 0.09 0.02 0.54 -0.75 4.13 4.02 3h52D1 VAL 575 HB 0.04 0.17 0.19 -0.04 2.12 2.48 3h52D1 VAL 575 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 3h52D1 VAL 575 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 3h52D1 LYS 576 H 0.10 0.47 -0.08 -0.55 8.42 8.36 3h52D1 LYS 576 HA 0.05 0.01 0.37 -0.75 4.32 3.99 3h52D1 LYS 576 HB2 0.06 0.04 0.11 -0.04 1.87 2.05 3h52D1 LYS 576 HB3 0.10 0.07 0.06 -0.04 1.79 1.98 3h52D1 LYS 576 HG2 0.05 -0.02 0.07 -0.04 1.46 1.51 3h52D1 LYS 576 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 3h52D1 LYS 576 HD2 0.08 0.03 -0.16 -0.04 1.69 1.61 3h52D1 LYS 576 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3h52D1 LYS 576 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.95 3h52D1 LYS 576 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 3h52D1 TRP 577 H 0.27 0.56 -0.15 -0.55 7.97 8.11 3h52D1 TRP 577 HA -0.02 0.00 0.48 -0.75 4.62 4.33 3h52D1 TRP 577 HB2 -0.01 -0.02 0.09 -0.04 3.23 3.25 3h52D1 TRP 577 HB3 -0.04 0.11 0.21 -0.04 3.23 3.47 3h52D1 TRP 577 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.10 3h52D1 TRP 577 HE1 -0.09 -0.02 -0.06 -0.04 10.20 9.99 3h52D1 TRP 577 HE3 -0.09 0.18 0.10 -0.04 7.59 7.74 3h52D1 TRP 577 HZ2 -0.19 -0.01 -0.11 -0.04 7.44 7.08 3h52D1 TRP 577 HZ3 -0.13 -0.01 -0.01 -0.04 7.13 6.94 3h52D1 TRP 577 HH2 -0.19 0.10 -0.12 -0.04 7.19 6.94 3h52D1 ALA 578 H 0.11 0.62 -0.06 -0.55 8.40 8.52 3h52D1 ALA 578 HA -1.35 -0.04 0.33 -0.75 4.34 2.53 3h52D1 ALA 578 HB3 -0.49 0.04 0.12 -0.04 1.41 1.05 3h52D1 LYS 579 H -0.10 0.43 -0.39 -0.55 8.42 7.81 3h52D1 LYS 579 HA 0.13 -0.03 0.24 -0.75 4.32 3.90 3h52D1 LYS 579 HB2 0.00 0.17 0.10 -0.04 1.87 2.10 3h52D1 LYS 579 HB3 0.03 -0.08 0.02 -0.04 1.79 1.71 3h52D1 LYS 579 HG2 0.09 -0.05 0.02 -0.04 1.46 1.48 3h52D1 LYS 579 HG3 0.04 0.16 0.03 -0.04 1.46 1.64 3h52D1 LYS 579 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3h52D1 LYS 579 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 3h52D1 LYS 579 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 3h52D1 LYS 579 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3h52D1 ALA 580 H -0.15 0.50 -0.22 -0.55 8.40 7.98 3h52D1 ALA 580 HA -0.04 0.00 0.51 -0.75 4.34 4.06 3h52D1 ALA 580 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 3h52D1 ILE 581 H -0.45 0.49 -0.22 -0.55 8.25 7.53 3h52D1 ILE 581 HA -0.22 0.01 0.36 -0.75 4.18 3.57 3h52D1 ILE 581 HB -0.58 0.18 0.18 -0.04 1.89 1.63 3h52D1 ILE 581 HG12 -1.51 0.10 -0.08 -0.04 1.49 -0.04 3h52D1 ILE 581 HG13 -1.62 -0.04 0.00 -0.04 1.21 -0.49 3h52D1 ILE 581 HG23 -0.23 -0.05 -0.16 -0.04 0.93 0.45 3h52D1 ILE 581 HD13 -0.36 -0.02 -0.01 -0.04 0.88 0.45 3h52D1 PRO 582 HA 0.04 -0.02 0.48 -0.51 4.44 4.43 3h52D1 PRO 582 HB2 0.10 -0.00 0.11 -0.04 2.28 2.44 3h52D1 PRO 582 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 3h52D1 PRO 582 HG2 0.06 -0.00 0.10 -0.04 2.03 2.15 3h52D1 PRO 582 HG3 0.03 0.06 0.14 -0.04 2.03 2.22 3h52D1 PRO 582 HD2 0.09 0.04 0.22 -0.04 3.68 3.98 3h52D1 PRO 582 HD3 -0.00 0.29 0.27 -0.04 3.65 4.16 3h52D1 GLY 583 H 0.05 0.13 0.11 -0.55 8.43 8.18 3h52D1 GLY 583 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 3h52D1 GLY 583 HA3 0.10 0.18 0.57 -0.51 4.01 4.34 3h52D1 PHE 584 H 0.21 0.44 -0.46 -0.55 8.34 7.97 3h52D1 PHE 584 HA 0.02 -0.04 0.36 -0.75 4.62 4.20 3h52D1 PHE 584 HB2 -0.11 -0.01 0.03 -0.04 3.15 3.02 3h52D1 PHE 584 HB3 -0.14 0.24 0.09 -0.04 3.06 3.22 3h52D1 PHE 584 HD2 -0.06 0.05 -0.18 -0.04 7.28 7.05 3h52D1 PHE 584 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 3h52D1 PHE 584 HZ -0.02 0.11 0.03 -0.04 7.32 7.40 3h52D1 ARG 585 H 0.20 0.46 -0.10 -0.55 8.46 8.47 3h52D1 ARG 585 HA 0.06 0.05 0.41 -0.75 4.34 4.10 3h52D1 ARG 585 HB2 0.02 -0.07 -0.05 -0.04 1.90 1.76 3h52D1 ARG 585 HB3 0.05 0.38 0.12 -0.04 1.80 2.32 3h52D1 ARG 585 HG2 0.06 0.31 -0.08 -0.04 1.67 1.92 3h52D1 ARG 585 HG3 0.03 -0.21 -0.10 -0.04 1.67 1.36 3h52D1 ARG 585 HD2 0.02 -0.10 -0.05 -0.04 3.22 3.05 3h52D1 ARG 585 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.09 3h52D1 ASN 586 H 0.01 0.16 -0.58 -0.55 8.53 7.57 3h52D1 ASN 586 HA -0.01 0.06 0.41 -0.75 4.76 4.46 3h52D1 ASN 586 HB2 0.00 0.14 0.05 -0.04 2.88 3.03 3h52D1 ASN 586 HB3 0.00 -0.09 0.08 -0.04 2.79 2.74 3h52D1 ASN 586 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 3h52D1 ASN 586 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 3h52D1 LEU 587 H -0.10 0.65 -0.12 -0.55 8.37 8.24 3h52D1 LEU 587 HA -0.02 -0.10 0.56 -0.75 4.35 4.04 3h52D1 LEU 587 HB2 -0.35 0.26 0.08 -0.04 1.64 1.59 3h52D1 LEU 587 HB3 -0.12 -0.21 0.09 -0.04 1.64 1.36 3h52D1 LEU 587 HG -0.02 0.10 0.02 -0.04 1.64 1.70 3h52D1 LEU 587 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3h52D1 LEU 587 HD23 0.10 -0.08 0.07 -0.04 0.89 0.95 3h52D1 HIS 588 H 0.06 -0.06 0.19 -0.55 8.41 8.06 3h52D1 HIS 588 HA -0.05 0.16 0.46 -0.75 4.63 4.43 3h52D1 HIS 588 HB2 -0.04 0.08 0.17 -0.04 3.26 3.43 3h52D1 HIS 588 HB3 -0.06 -0.18 0.18 -0.04 3.20 3.09 3h52D1 HIS 588 HD2 -0.04 -0.03 0.05 -0.04 6.97 6.91 3h52D1 HIS 588 HE1 -0.02 0.09 0.07 -0.04 7.75 7.85 3h52D1 LEU 589 H -0.47 0.15 0.20 -0.55 8.37 7.70 3h52D1 LEU 589 HA -0.21 0.20 0.35 -0.75 4.35 3.93 3h52D1 LEU 589 HB2 -0.46 -0.10 0.18 -0.04 1.64 1.22 3h52D1 LEU 589 HB3 -0.19 0.05 0.08 -0.04 1.64 1.55 3h52D1 LEU 589 HG -0.09 0.06 0.08 -0.04 1.64 1.65 3h52D1 LEU 589 HD13 -0.06 0.02 0.12 -0.04 0.93 0.96 3h52D1 LEU 589 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.87 3h52D1 ASP 590 H -0.92 0.05 -0.12 -0.55 8.40 6.86 3h52D1 ASP 590 HA -0.13 0.11 0.40 -0.75 4.63 4.25 3h52D1 ASP 590 HB2 0.12 -0.08 0.08 -0.04 2.71 2.79 3h52D1 ASP 590 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.72 3h52D1 ASP 591 H -0.05 0.03 -0.15 -0.55 8.40 7.69 3h52D1 ASP 591 HA -0.05 0.03 0.44 -0.75 4.63 4.29 3h52D1 ASP 591 HB2 -0.09 0.22 0.10 -0.04 2.71 2.89 3h52D1 ASP 591 HB3 -0.10 0.08 0.05 -0.04 2.70 2.69 3h52D1 GLN 592 H -0.20 0.46 -0.41 -0.55 8.47 7.77 3h52D1 GLN 592 HA -0.35 0.04 0.37 -0.75 4.36 3.67 3h52D1 GLN 592 HB2 -0.14 0.18 0.11 -0.04 2.15 2.27 3h52D1 GLN 592 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 3h52D1 GLN 592 HG2 -1.35 -0.03 -0.14 -0.04 2.40 0.83 3h52D1 GLN 592 HG3 -0.42 0.01 -0.19 -0.04 2.39 1.75 3h52D1 GLN 592 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 3h52D1 GLN 592 HE22 0.03 -0.07 -0.21 -0.04 7.69 7.40 3h52D1 MET 593 H -0.07 0.34 0.01 -0.55 8.47 8.21 3h52D1 MET 593 HA 0.02 0.03 0.49 -0.75 4.52 4.30 3h52D1 MET 593 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 3h52D1 MET 593 HB3 -0.06 0.07 0.21 -0.04 2.03 2.21 3h52D1 MET 593 HG2 -0.05 0.02 -0.13 -0.04 2.63 2.43 3h52D1 MET 593 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 3h52D1 MET 593 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 3h52D1 THR 594 H -0.06 0.62 -0.14 -0.55 8.28 8.14 3h52D1 THR 594 HA -0.21 0.02 0.28 -0.75 4.39 3.72 3h52D1 THR 594 HB -0.06 0.04 0.17 -0.04 4.32 4.44 3h52D1 THR 594 HG23 -0.11 -0.00 -0.13 -0.04 1.22 0.94 3h52D1 LEU 595 H 0.01 0.89 0.13 -0.55 8.37 8.85 3h52D1 LEU 595 HA 0.18 0.08 0.53 -0.75 4.35 4.39 3h52D1 LEU 595 HB2 0.21 0.06 0.22 -0.04 1.64 2.08 3h52D1 LEU 595 HB3 0.35 0.10 0.05 -0.04 1.64 2.10 3h52D1 LEU 595 HG 0.29 0.12 0.15 -0.04 1.64 2.15 3h52D1 LEU 595 HD13 -0.07 -0.00 0.10 -0.04 0.93 0.92 3h52D1 LEU 595 HD23 0.18 -0.04 -0.03 -0.04 0.89 0.95 3h52D1 LEU 596 H 0.14 0.52 -0.25 -0.55 8.37 8.24 3h52D1 LEU 596 HA 0.19 0.00 0.51 -0.75 4.35 4.30 3h52D1 LEU 596 HB2 0.12 0.21 0.22 -0.04 1.64 2.14 3h52D1 LEU 596 HB3 0.11 -0.09 -0.02 -0.04 1.64 1.60 3h52D1 LEU 596 HG 0.21 0.05 0.05 -0.04 1.64 1.91 3h52D1 LEU 596 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 3h52D1 LEU 596 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.96 3h52D1 GLN 597 H -0.03 0.51 -0.10 -0.55 8.47 8.31 3h52D1 GLN 597 HA 0.15 -0.03 0.45 -0.75 4.36 4.17 3h52D1 GLN 597 HB2 -0.40 0.20 0.18 -0.04 2.15 2.09 3h52D1 GLN 597 HB3 -0.11 -0.01 -0.01 -0.04 2.02 1.85 3h52D1 GLN 597 HG2 -0.04 -0.07 0.04 -0.04 2.40 2.30 3h52D1 GLN 597 HG3 -0.08 0.19 0.06 -0.04 2.39 2.52 3h52D1 GLN 597 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.87 3h52D1 GLN 597 HE22 -0.04 0.07 0.01 -0.04 7.69 7.68 3h52D1 TYR 598 H 0.04 0.39 -0.35 -0.55 8.29 7.82 3h52D1 TYR 598 HA 0.10 0.08 0.41 -0.75 4.56 4.41 3h52D1 TYR 598 HB2 0.08 0.19 0.05 -0.04 3.06 3.34 3h52D1 TYR 598 HB3 0.06 -0.07 0.03 -0.04 2.98 2.97 3h52D1 TYR 598 HD2 0.05 0.09 -0.18 -0.04 7.15 7.06 3h52D1 TYR 598 HE2 0.01 -0.05 -0.19 -0.04 6.85 6.58 3h52D1 SER 599 H 0.24 0.28 -0.37 -0.55 8.46 8.06 3h52D1 SER 599 HA 0.05 0.19 1.03 -0.75 4.49 5.00 3h52D1 SER 599 HB2 0.10 -0.10 -0.06 -0.04 3.95 3.84 3h52D1 SER 599 HB3 0.15 0.09 -0.05 -0.04 3.93 4.08 3h52D1 TRP 600 H 0.39 0.49 0.07 -0.55 7.97 8.37 3h52D1 TRP 600 HA 0.07 0.03 0.19 -0.75 4.62 4.15 3h52D1 TRP 600 HB2 0.04 -0.06 0.06 -0.04 3.23 3.23 3h52D1 TRP 600 HB3 0.05 0.18 0.15 -0.04 3.23 3.57 3h52D1 TRP 600 HD1 0.04 0.29 0.11 -0.04 7.22 7.62 3h52D1 TRP 600 HE1 0.02 0.11 0.01 -0.04 10.20 10.30 3h52D1 TRP 600 HE3 0.03 -0.04 -0.24 -0.04 7.59 7.30 3h52D1 TRP 600 HZ2 -0.03 0.04 -0.07 -0.04 7.44 7.34 3h52D1 TRP 600 HZ3 0.01 -0.02 -0.07 -0.04 7.13 7.00 3h52D1 TRP 600 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 3h52D1 MET 601 H -1.31 0.20 -0.26 -0.55 8.47 6.55 3h52D1 MET 601 HA -0.62 0.04 0.43 -0.75 4.52 3.61 3h52D1 MET 601 HB2 -1.79 0.04 0.02 -0.04 2.15 0.38 3h52D1 MET 601 HB3 -0.72 0.05 0.01 -0.04 2.03 1.33 3h52D1 MET 601 HG2 -0.42 0.06 -0.09 -0.04 2.63 2.13 3h52D1 MET 601 HG3 -0.31 -0.01 -0.25 -0.04 2.56 1.95 3h52D1 MET 601 HE3 -0.24 0.02 -0.12 -0.04 2.10 1.71 3h52D1 SER 602 H -0.25 0.20 -0.14 -0.55 8.46 7.72 3h52D1 SER 602 HA -0.10 -0.01 0.44 -0.75 4.49 4.06 3h52D1 SER 602 HB2 -0.11 0.03 0.15 -0.04 3.95 3.98 3h52D1 SER 602 HB3 -0.07 0.12 0.06 -0.04 3.93 4.00 3h52D1 LEU 603 H -0.01 0.55 -0.30 -0.55 8.37 8.06 3h52D1 LEU 603 HA 0.01 0.03 0.41 -0.75 4.35 4.05 3h52D1 LEU 603 HB2 0.10 0.17 0.07 -0.04 1.64 1.94 3h52D1 LEU 603 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 3h52D1 LEU 603 HG 0.09 0.06 -0.15 -0.04 1.64 1.60 3h52D1 LEU 603 HD13 0.27 -0.02 -0.13 -0.04 0.93 1.01 3h52D1 LEU 603 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 3h52D1 MET 604 H 0.03 0.51 -0.10 -0.55 8.47 8.37 3h52D1 MET 604 HA 0.07 0.02 0.35 -0.75 4.52 4.21 3h52D1 MET 604 HB2 0.16 0.30 0.20 -0.04 2.15 2.78 3h52D1 MET 604 HB3 0.10 -0.01 0.01 -0.04 2.03 2.09 3h52D1 MET 604 HG2 0.16 -0.04 0.00 -0.04 2.63 2.71 3h52D1 MET 604 HG3 0.13 -0.02 -0.01 -0.04 2.56 2.63 3h52D1 MET 604 HE3 0.40 0.02 -0.09 -0.04 2.10 2.39 3h52D1 ALA 605 H 0.01 0.69 -0.06 -0.55 8.40 8.49 3h52D1 ALA 605 HA 0.06 0.01 0.46 -0.75 4.34 4.12 3h52D1 ALA 605 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 3h52D1 PHE 606 H 0.19 0.52 -0.12 -0.55 8.34 8.39 3h52D1 PHE 606 HA 0.08 -0.01 0.34 -0.75 4.62 4.28 3h52D1 PHE 606 HB2 -0.02 0.21 0.19 -0.04 3.15 3.48 3h52D1 PHE 606 HB3 -0.04 0.06 0.13 -0.04 3.06 3.18 3h52D1 PHE 606 HD2 -0.11 0.00 -0.04 -0.04 7.28 7.09 3h52D1 PHE 606 HE2 -0.23 0.05 -0.03 -0.04 7.38 7.13 3h52D1 PHE 606 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 3h52D1 ALA 607 H 0.15 0.62 -0.23 -0.55 8.40 8.40 3h52D1 ALA 607 HA 0.26 -0.02 0.40 -0.75 4.34 4.23 3h52D1 ALA 607 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3h52D1 LEU 608 H 0.07 0.54 -0.17 -0.55 8.37 8.26 3h52D1 LEU 608 HA -0.01 0.02 0.34 -0.75 4.35 3.95 3h52D1 LEU 608 HB2 0.04 0.01 0.11 -0.04 1.64 1.77 3h52D1 LEU 608 HB3 0.04 0.17 0.24 -0.04 1.64 2.04 3h52D1 LEU 608 HG -0.13 0.01 -0.38 -0.04 1.64 1.10 3h52D1 LEU 608 HD13 -0.42 -0.03 -0.19 -0.04 0.93 0.24 3h52D1 LEU 608 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3h52D1 GLY 609 H 0.03 0.74 -0.20 -0.55 8.43 8.44 3h52D1 GLY 609 HA2 -0.04 -0.03 0.48 -0.51 4.01 3.92 3h52D1 GLY 609 HA3 -0.00 0.05 0.17 -0.51 4.01 3.71 3h52D1 TRP 610 H 0.09 0.58 -0.16 -0.55 7.97 7.93 3h52D1 TRP 610 HA -0.08 -0.01 0.38 -0.75 4.62 4.16 3h52D1 TRP 610 HB2 -0.45 -0.02 0.06 -0.04 3.23 2.78 3h52D1 TRP 610 HB3 -0.36 0.18 0.22 -0.04 3.23 3.23 3h52D1 TRP 610 HD1 -0.43 0.04 -0.16 -0.04 7.22 6.63 3h52D1 TRP 610 HE1 -0.31 -0.02 -0.10 -0.04 10.20 9.73 3h52D1 TRP 610 HE3 -0.02 0.01 -0.09 -0.04 7.59 7.45 3h52D1 TRP 610 HZ2 -0.11 -0.04 -0.07 -0.04 7.44 7.19 3h52D1 TRP 610 HZ3 0.24 0.09 -0.43 -0.04 7.13 7.00 3h52D1 TRP 610 HH2 0.09 -0.13 -0.30 -0.04 7.19 6.81 3h52D1 ARG 611 H 0.05 0.78 0.08 -0.55 8.46 8.82 3h52D1 ARG 611 HA -0.28 -0.00 0.44 -0.75 4.34 3.75 3h52D1 ARG 611 HB2 -0.05 0.09 0.05 -0.04 1.90 1.95 3h52D1 ARG 611 HB3 -0.08 -0.01 -0.07 -0.04 1.80 1.59 3h52D1 ARG 611 HG2 0.05 -0.07 -0.00 -0.04 1.67 1.60 3h52D1 ARG 611 HG3 0.09 0.09 -0.06 -0.04 1.67 1.75 3h52D1 ARG 611 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.06 3h52D1 ARG 611 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 3h52D1 SER 612 H -0.12 0.52 -0.39 -0.55 8.46 7.92 3h52D1 SER 612 HA -0.16 -0.04 0.42 -0.75 4.49 3.96 3h52D1 SER 612 HB2 -0.11 0.20 0.23 -0.04 3.95 4.23 3h52D1 SER 612 HB3 -0.13 0.09 0.07 -0.04 3.93 3.92 3h52D1 TYR 613 H -0.07 0.82 0.06 -0.55 8.29 8.55 3h52D1 TYR 613 HA -0.17 -0.11 0.51 -0.75 4.56 4.03 3h52D1 TYR 613 HB2 -0.15 0.05 0.15 -0.04 3.06 3.07 3h52D1 TYR 613 HB3 -0.40 0.12 0.23 -0.04 2.98 2.89 3h52D1 TYR 613 HD2 -0.26 -0.06 -0.04 -0.04 7.15 6.76 3h52D1 TYR 613 HE2 -0.11 0.09 -0.07 -0.04 6.85 6.73 3h52D1 ARG 614 H -0.65 0.59 -0.24 -0.55 8.46 7.60 3h52D1 ARG 614 HA -0.77 0.08 0.44 -0.75 4.34 3.33 3h52D1 ARG 614 HB2 -0.62 0.05 0.04 -0.04 1.90 1.33 3h52D1 ARG 614 HB3 -0.57 -0.06 0.08 -0.04 1.80 1.20 3h52D1 ARG 614 HG2 -2.05 0.26 0.01 -0.04 1.67 -0.15 3h52D1 ARG 614 HG3 -1.31 -0.09 -0.05 -0.04 1.67 0.18 3h52D1 ARG 614 HD2 -1.57 0.02 -0.16 -0.04 3.22 1.47 3h52D1 ARG 614 HD3 -2.15 -0.00 -0.10 -0.04 3.22 0.93 3h52D1 GLN 615 H -0.27 0.36 -0.16 -0.55 8.47 7.84 3h52D1 GLN 615 HA -0.18 0.15 0.89 -0.75 4.36 4.47 3h52D1 GLN 615 HB2 -0.16 0.05 0.02 -0.04 2.15 2.02 3h52D1 GLN 615 HB3 -0.14 -0.03 0.02 -0.04 2.02 1.83 3h52D1 GLN 615 HG2 -0.09 -0.04 -0.06 -0.04 2.40 2.17 3h52D1 GLN 615 HG3 -0.10 -0.01 0.06 -0.04 2.39 2.30 3h52D1 GLN 615 HE21 -0.04 0.08 0.07 -0.04 6.97 7.04 3h52D1 GLN 615 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.57 3h52D1 SER 616 H -0.16 0.51 0.10 -0.55 8.46 8.36 3h52D1 SER 616 HA -0.09 0.25 0.93 -0.75 4.49 4.83 3h52D1 SER 616 HB2 -0.08 -0.10 0.13 -0.04 3.95 3.86 3h52D1 SER 616 HB3 -0.09 0.04 -0.19 -0.04 3.93 3.65 3h52D1 SER 617 H -0.11 0.32 0.00 -0.55 8.46 8.12 3h52D1 SER 617 HA 0.08 0.16 0.37 -0.75 4.49 4.35 3h52D1 SER 617 HB2 -0.03 -0.03 -0.09 -0.04 3.95 3.76 3h52D1 SER 617 HB3 -0.08 0.10 0.31 -0.04 3.93 4.23 3h52D1 ALA 618 H -0.07 0.23 -0.17 -0.55 8.40 7.84 3h52D1 ALA 618 HA -0.07 -0.01 -0.08 -0.75 4.34 3.43 3h52D1 ALA 618 HB3 -0.11 0.03 -0.27 -0.04 1.41 1.01 3h52D1 ASN 619 H -0.11 -0.04 -0.26 -0.55 8.53 7.57 3h52D1 ASN 619 HA -0.10 0.19 0.87 -0.75 4.76 4.96 3h52D1 ASN 619 HB2 -0.08 -0.10 -0.02 -0.04 2.88 2.64 3h52D1 ASN 619 HB3 -0.13 0.09 -0.13 -0.04 2.79 2.59 3h52D1 ASN 619 HD21 -0.07 0.12 0.01 -0.04 7.03 7.05 3h52D1 ASN 619 HD22 -0.07 -0.11 -0.27 -0.04 7.74 7.26 3h52D1 LEU 620 H -0.09 0.05 0.05 -0.55 8.37 7.84 3h52D1 LEU 620 HA -0.06 0.13 0.76 -0.75 4.35 4.42 3h52D1 LEU 620 HB2 -0.08 -0.01 -0.08 -0.04 1.64 1.44 3h52D1 LEU 620 HB3 -0.06 0.06 -0.17 -0.04 1.64 1.43 3h52D1 LEU 620 HG -0.06 0.07 -0.01 -0.04 1.64 1.61 3h52D1 LEU 620 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 3h52D1 LEU 620 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.74 3h52D1 LEU 621 H -0.10 0.44 0.11 -0.55 8.37 8.28 3h52D1 LEU 621 HA -0.25 0.16 0.76 -0.75 4.35 4.27 3h52D1 LEU 621 HB2 -0.18 0.06 0.17 -0.04 1.64 1.65 3h52D1 LEU 621 HB3 -0.82 -0.04 -0.04 -0.04 1.64 0.70 3h52D1 LEU 621 HG -0.13 0.05 -0.15 -0.04 1.64 1.37 3h52D1 LEU 621 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 3h52D1 LEU 621 HD23 -0.22 0.02 -0.21 -0.04 0.89 0.44 3h52D1 CYS 622 H -0.28 0.25 -0.06 -0.55 8.50 7.86 3h52D1 CYS 622 HA -0.10 0.16 0.75 -0.75 4.58 4.63 3h52D1 CYS 622 HB2 -0.14 -0.01 -0.13 -0.04 2.97 2.66 3h52D1 CYS 622 HB3 -0.09 0.08 -0.17 -0.04 2.97 2.75 3h52D1 PHE 623 H -0.05 0.28 0.07 -0.55 8.34 8.08 3h52D1 PHE 623 HA 0.00 0.01 0.22 -0.75 4.62 4.10 3h52D1 PHE 623 HB2 -0.00 0.03 0.16 -0.04 3.15 3.29 3h52D1 PHE 623 HB3 0.01 -0.01 0.02 -0.04 3.06 3.03 3h52D1 PHE 623 HD2 0.00 0.07 0.02 -0.04 7.28 7.33 3h52D1 PHE 623 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 3h52D1 PHE 623 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 3h52D1 ALA 624 H 0.15 0.24 -0.02 -0.55 8.40 8.22 3h52D1 ALA 624 HA 0.04 0.25 0.59 -0.75 4.34 4.47 3h52D1 ALA 624 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.41 3h52D1 PRO 625 HA -0.02 0.14 0.47 -0.51 4.44 4.52 3h52D1 PRO 625 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 3h52D1 PRO 625 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 3h52D1 PRO 625 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 3h52D1 PRO 625 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 3h52D1 PRO 625 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 3h52D1 PRO 625 HD3 0.01 0.21 0.10 -0.04 3.65 3.93 3h52D1 ASP 626 H 0.01 0.11 -0.17 -0.55 8.40 7.80 3h52D1 ASP 626 HA 0.01 0.21 0.64 -0.75 4.63 4.73 3h52D1 ASP 626 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3h52D1 ASP 626 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 3h52D1 LEU 627 H 0.04 0.34 -0.78 -0.55 8.37 7.41 3h52D1 LEU 627 HA 0.05 0.17 0.78 -0.75 4.35 4.60 3h52D1 LEU 627 HB2 0.05 -0.04 -0.28 -0.04 1.64 1.33 3h52D1 LEU 627 HB3 0.12 -0.15 0.12 -0.04 1.64 1.69 3h52D1 LEU 627 HG 0.01 0.02 -0.11 -0.04 1.64 1.51 3h52D1 LEU 627 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3h52D1 LEU 627 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3h52D1 ILE 628 H 0.04 0.23 -0.04 -0.55 8.25 7.93 3h52D1 ILE 628 HA 0.04 0.25 0.97 -0.75 4.18 4.68 3h52D1 ILE 628 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 3h52D1 ILE 628 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.33 3h52D1 ILE 628 HG13 0.00 -0.08 -0.24 -0.04 1.21 0.85 3h52D1 ILE 628 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 3h52D1 ILE 628 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 3h52D1 ILE 629 H 0.11 0.52 0.25 -0.55 8.25 8.58 3h52D1 ILE 629 HA 0.07 0.05 0.81 -0.75 4.18 4.35 3h52D1 ILE 629 HB 0.27 0.04 0.20 -0.04 1.89 2.36 3h52D1 ILE 629 HG12 0.22 -0.00 -0.16 -0.04 1.49 1.51 3h52D1 ILE 629 HG13 0.16 0.02 -0.04 -0.04 1.21 1.31 3h52D1 ILE 629 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 3h52D1 ILE 629 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 3h52D1 ASN 630 H 0.03 0.11 0.15 -0.55 8.53 8.28 3h52D1 ASN 630 HA -0.01 0.18 0.49 -0.75 4.76 4.67 3h52D1 ASN 630 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 3h52D1 ASN 630 HB3 0.00 0.13 0.10 -0.04 2.79 2.98 3h52D1 ASN 630 HD21 0.00 0.02 0.03 -0.04 7.03 7.05 3h52D1 ASN 630 HD22 -0.00 0.12 0.05 -0.04 7.74 7.87 3h52D1 GLU 631 H -0.01 0.18 0.16 -0.55 8.60 8.38 3h52D1 GLU 631 HA 0.00 0.18 0.29 -0.75 4.29 4.01 3h52D1 GLU 631 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 3h52D1 GLU 631 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3h52D1 GLU 631 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 3h52D1 GLU 631 HG3 -0.01 0.11 0.04 -0.04 2.34 2.43 3h52D1 GLN 632 H 0.01 0.04 -0.08 -0.55 8.47 7.90 3h52D1 GLN 632 HA 0.01 0.14 0.42 -0.75 4.36 4.18 3h52D1 ARG 633 H 0.02 0.03 -0.24 -0.55 8.46 7.73 3h52D1 ARG 633 HA 0.03 0.06 0.44 -0.75 4.34 4.12 3h52D1 MET 634 H 0.04 0.55 -0.15 -0.55 8.47 8.36 3h52D1 MET 634 HA 0.06 -0.04 0.20 -0.75 4.52 3.99 3h52D1 MET 634 HB2 0.03 0.08 0.05 -0.04 2.15 2.27 3h52D1 MET 634 HB3 0.04 -0.00 -0.12 -0.04 2.03 1.91 3h52D1 MET 634 HG2 0.05 -0.07 -0.02 -0.04 2.63 2.55 3h52D1 MET 634 HG3 0.04 0.08 -0.10 -0.04 2.56 2.54 3h52D1 MET 634 HE3 -0.02 0.01 -0.21 -0.04 2.10 1.84 3h52D1 THR 635 H 0.05 0.27 -0.56 -0.55 8.28 7.49 3h52D1 THR 635 HA 0.20 0.04 0.34 -0.75 4.39 4.21 3h52D1 THR 635 HB 0.00 -0.07 0.02 -0.04 4.32 4.23 3h52D1 THR 635 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 3h52D1 LEU 636 H 0.05 0.45 -0.24 -0.55 8.37 8.09 3h52D1 LEU 636 HA 0.01 0.07 0.41 -0.75 4.35 4.09 3h52D1 LEU 636 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 3h52D1 LEU 636 HB3 0.04 -0.16 0.08 -0.04 1.64 1.55 3h52D1 LEU 636 HG 0.02 -0.04 0.08 -0.04 1.64 1.67 3h52D1 LEU 636 HD13 0.02 0.07 0.04 -0.04 0.93 1.01 3h52D1 LEU 636 HD23 0.03 -0.01 0.07 -0.04 0.89 0.93 3h52D1 PRO 637 HA 0.06 0.10 0.44 -0.51 4.44 4.53 3h52D1 PRO 637 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 3h52D1 PRO 637 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 3h52D1 PRO 637 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 3h52D1 PRO 637 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 3h52D1 PRO 637 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 3h52D1 PRO 637 HD3 -0.01 0.19 0.26 -0.04 3.65 4.05 3h52D1 ASP 638 H 0.06 0.09 -0.16 -0.55 8.40 7.83 3h52D1 ASP 638 HA 0.09 0.11 0.38 -0.75 4.63 4.45 3h52D1 ASP 638 HB2 0.07 0.03 0.05 -0.04 2.71 2.82 3h52D1 ASP 638 HB3 0.06 -0.01 0.10 -0.04 2.70 2.81 3h52D1 MET 639 H 0.07 0.28 -0.37 -0.55 8.47 7.91 3h52D1 MET 639 HA -0.03 0.16 0.84 -0.75 4.52 4.73 3h52D1 MET 639 HB2 0.05 0.19 -0.05 -0.04 2.15 2.30 3h52D1 MET 639 HB3 0.03 -0.06 0.04 -0.04 2.03 2.00 3h52D1 MET 639 HG2 0.02 0.03 -0.37 -0.04 2.63 2.27 3h52D1 MET 639 HG3 0.04 -0.03 -0.15 -0.04 2.56 2.37 3h52D1 MET 639 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 3h52D1 TYR 640 H 0.16 0.26 -0.08 -0.55 8.29 8.08 3h52D1 TYR 640 HA -0.02 0.24 0.21 -0.75 4.56 4.24 3h52D1 TYR 640 HB2 -0.00 0.26 -0.11 -0.04 3.06 3.17 3h52D1 TYR 640 HB3 -0.00 -0.09 0.10 -0.04 2.98 2.95 3h52D1 TYR 640 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.05 3h52D1 TYR 640 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.73 3h52D1 ASP 641 H 0.09 0.19 -0.02 -0.55 8.40 8.11 3h52D1 ASP 641 HA -0.24 0.05 0.36 -0.75 4.63 4.05 3h52D1 ASP 641 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 3h52D1 ASP 641 HB3 0.05 0.03 -0.01 -0.04 2.70 2.72 3h52D1 GLN 642 H -0.21 0.16 -0.23 -0.55 8.47 7.64 3h52D1 GLN 642 HA -0.06 0.06 0.28 -0.75 4.36 3.89 3h52D1 GLN 642 HB2 -0.21 0.05 0.03 -0.04 2.15 1.99 3h52D1 GLN 642 HB3 -0.22 -0.01 0.04 -0.04 2.02 1.79 3h52D1 GLN 642 HG2 -1.43 0.03 0.01 -0.04 2.40 0.98 3h52D1 GLN 642 HG3 -0.96 -0.04 0.01 -0.04 2.39 1.37 3h52D1 GLN 642 HE21 -0.16 0.29 0.19 -0.04 6.97 7.25 3h52D1 GLN 642 HE22 -0.68 -0.05 0.03 -0.04 7.69 6.96 3h52D1 CYS 643 H -0.12 0.51 -0.09 -0.55 8.50 8.26 3h52D1 CYS 643 HA -0.02 -0.07 0.30 -0.75 4.58 4.04 3h52D1 CYS 643 HB2 -0.06 0.22 0.07 -0.04 2.97 3.16 3h52D1 CYS 643 HB3 -0.03 -0.07 -0.00 -0.04 2.97 2.83 3h52D1 LYS 644 H -0.30 0.56 -0.22 -0.55 8.42 7.89 3h52D1 LYS 644 HA -0.20 0.01 0.47 -0.75 4.32 3.85 3h52D1 LYS 644 HB2 -0.59 0.04 0.10 -0.04 1.87 1.38 3h52D1 LYS 644 HB3 -0.52 0.19 0.14 -0.04 1.79 1.56 3h52D1 LYS 644 HG2 -0.45 -0.02 -0.24 -0.04 1.46 0.70 3h52D1 LYS 644 HG3 -0.22 -0.04 -0.00 -0.04 1.46 1.16 3h52D1 LYS 644 HD2 -0.37 0.03 0.00 -0.04 1.69 1.31 3h52D1 LYS 644 HD3 -0.26 -0.03 -0.04 -0.04 1.68 1.31 3h52D1 LYS 644 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 3h52D1 LYS 644 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 3h52D1 HIS 645 H -0.17 0.39 -0.16 -0.55 8.41 7.92 3h52D1 HIS 645 HA -0.04 0.02 0.39 -0.75 4.63 4.24 3h52D1 HIS 645 HB2 -0.07 0.16 0.17 -0.04 3.26 3.49 3h52D1 HIS 645 HB3 -0.06 -0.06 0.08 -0.04 3.20 3.12 3h52D1 HIS 645 HD2 -0.17 -0.03 -0.00 -0.04 6.97 6.72 3h52D1 HIS 645 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 3h52D1 MET 646 H 0.03 0.41 -0.05 -0.55 8.47 8.31 3h52D1 MET 646 HA 0.05 0.04 0.56 -0.75 4.52 4.42 3h52D1 MET 646 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 3h52D1 MET 646 HB3 -0.04 -0.03 -0.05 -0.04 2.03 1.86 3h52D1 MET 646 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 3h52D1 MET 646 HG3 0.04 0.07 -0.03 -0.04 2.56 2.60 3h52D1 MET 646 HE3 0.05 0.02 -0.24 -0.04 2.10 1.89 3h52D1 LEU 647 H -0.03 0.84 -0.00 -0.55 8.37 8.63 3h52D1 LEU 647 HA -0.05 -0.03 0.36 -0.75 4.35 3.87 3h52D1 LEU 647 HB2 -0.05 0.21 0.15 -0.04 1.64 1.90 3h52D1 LEU 647 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 3h52D1 LEU 647 HG -0.07 -0.07 -0.08 -0.04 1.64 1.38 3h52D1 LEU 647 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 3h52D1 LEU 647 HD23 -0.08 0.01 -0.25 -0.04 0.89 0.53 3h52D1 TYR 648 H 0.11 0.44 -0.38 -0.55 8.29 7.92 3h52D1 TYR 648 HA -0.03 0.00 0.41 -0.75 4.56 4.19 3h52D1 TYR 648 HB2 -0.04 0.04 0.09 -0.04 3.06 3.11 3h52D1 TYR 648 HB3 0.01 0.20 0.16 -0.04 2.98 3.31 3h52D1 TYR 648 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 3h52D1 TYR 648 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 3h52D1 VAL 649 H 0.23 0.41 -0.13 -0.55 8.24 8.21 3h52D1 VAL 649 HA 0.14 -0.00 0.33 -0.75 4.13 3.85 3h52D1 VAL 649 HB 0.08 0.14 0.12 -0.04 2.12 2.43 3h52D1 VAL 649 HG13 0.19 -0.03 -0.11 -0.04 0.97 0.98 3h52D1 VAL 649 HG23 0.19 0.05 0.05 -0.04 0.95 1.21 3h52D1 SER 650 H -0.01 0.35 -0.29 -0.55 8.46 7.95 3h52D1 SER 650 HA -0.04 0.02 0.36 -0.75 4.49 4.08 3h52D1 SER 650 HB2 -0.06 -0.05 0.15 -0.04 3.95 3.95 3h52D1 SER 650 HB3 -0.07 0.17 0.19 -0.04 3.93 4.18 3h52D1 SER 651 H -0.10 0.96 0.16 -0.55 8.46 8.94 3h52D1 SER 651 HA -0.14 0.04 0.34 -0.75 4.49 3.98 3h52D1 SER 651 HB2 -0.11 0.09 0.17 -0.04 3.95 4.06 3h52D1 SER 651 HB3 -0.16 0.02 0.14 -0.04 3.93 3.89 3h52D1 GLU 652 H -0.23 0.51 -0.53 -0.55 8.60 7.81 3h52D1 GLU 652 HA -0.17 -0.01 0.39 -0.75 4.29 3.74 3h52D1 GLU 652 HB2 -0.62 0.05 0.05 -0.04 2.09 1.53 3h52D1 GLU 652 HB3 -0.27 0.12 0.08 -0.04 1.99 1.87 3h52D1 GLU 652 HG2 -0.20 -0.02 -0.04 -0.04 2.34 2.04 3h52D1 GLU 652 HG3 -0.11 -0.04 -0.12 -0.04 2.34 2.04 3h52D1 LEU 653 H -0.14 0.55 0.03 -0.55 8.37 8.27 3h52D1 LEU 653 HA -0.09 -0.01 0.54 -0.75 4.35 4.03 3h52D1 LEU 653 HB2 -0.24 0.14 0.15 -0.04 1.64 1.64 3h52D1 LEU 653 HB3 -0.14 -0.07 -0.03 -0.04 1.64 1.35 3h52D1 LEU 653 HG 0.02 0.18 0.10 -0.04 1.64 1.89 3h52D1 LEU 653 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3h52D1 LEU 653 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.02 3h52D1 HIS 654 H -0.38 0.55 -0.09 -0.55 8.41 7.95 3h52D1 HIS 654 HA -0.99 0.01 0.44 -0.75 4.63 3.33 3h52D1 HIS 654 HB2 -0.21 -0.06 0.00 -0.04 3.26 2.96 3h52D1 HIS 654 HB3 -0.21 0.29 0.15 -0.04 3.20 3.39 3h52D1 HIS 654 HD2 0.21 -0.07 -0.06 -0.04 6.97 7.01 3h52D1 HIS 654 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.59 3h52D1 ARG 655 H -0.06 0.56 -0.06 -0.55 8.46 8.35 3h52D1 ARG 655 HA -0.05 -0.00 0.37 -0.75 4.34 3.90 3h52D1 ARG 655 HB2 -0.02 0.07 0.14 -0.04 1.90 2.06 3h52D1 ARG 655 HB3 -0.08 0.08 0.14 -0.04 1.80 1.90 3h52D1 ARG 655 HG2 -0.03 -0.01 -0.14 -0.04 1.67 1.45 3h52D1 ARG 655 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 3h52D1 ARG 655 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3h52D1 ARG 655 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 3h52D1 LEU 656 H -0.13 0.51 -0.28 -0.55 8.37 7.93 3h52D1 LEU 656 HA -0.04 0.05 0.62 -0.75 4.35 4.22 3h52D1 LEU 656 HB2 -0.05 0.04 0.12 -0.04 1.64 1.71 3h52D1 LEU 656 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.58 3h52D1 LEU 656 HG -0.05 0.14 0.03 -0.04 1.64 1.71 3h52D1 LEU 656 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3h52D1 LEU 656 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3h52D1 GLN 657 H -0.20 0.40 -0.67 -0.55 8.47 7.46 3h52D1 GLN 657 HA -0.07 0.03 0.34 -0.75 4.36 3.91 3h52D1 GLN 657 HB2 -0.01 0.03 -0.19 -0.04 2.15 1.94 3h52D1 GLN 657 HB3 0.02 -0.10 0.18 -0.04 2.02 2.08 3h52D1 GLN 657 HG2 -0.14 0.20 -0.04 -0.04 2.40 2.38 3h52D1 GLN 657 HG3 -0.06 -0.11 -0.02 -0.04 2.39 2.16 3h52D1 GLN 657 HE21 -0.17 -0.14 0.06 -0.04 6.97 6.67 3h52D1 GLN 657 HE22 -0.35 0.64 0.25 -0.04 7.69 8.18 3h52D1 VAL 658 H -0.04 0.35 -0.14 -0.55 8.24 7.86 3h52D1 VAL 658 HA 0.15 0.05 0.32 -0.75 4.13 3.89 3h52D1 VAL 658 HB 0.36 -0.03 -0.00 -0.04 2.12 2.41 3h52D1 VAL 658 HG13 0.21 0.03 -0.03 -0.04 0.97 1.13 3h52D1 VAL 658 HG23 0.08 0.03 -0.00 -0.04 0.95 1.02 3h52D1 SER 659 H 0.21 0.04 0.19 -0.55 8.46 8.35 3h52D1 SER 659 HA 0.40 0.28 0.84 -0.75 4.49 5.26 3h52D1 SER 659 HB2 0.19 -0.05 0.15 -0.04 3.95 4.20 3h52D1 SER 659 HB3 0.16 0.22 0.08 -0.04 3.93 4.34 3h52D1 TYR 660 H 0.41 0.23 0.15 -0.55 8.29 8.53 3h52D1 TYR 660 HA -0.32 0.11 0.35 -0.75 4.56 3.94 3h52D1 TYR 660 HB2 0.25 0.07 0.14 -0.04 3.06 3.48 3h52D1 TYR 660 HB3 0.10 -0.01 0.11 -0.04 2.98 3.14 3h52D1 TYR 660 HD2 -0.14 -0.00 -0.02 -0.04 7.15 6.95 3h52D1 TYR 660 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 3h52D1 GLU 661 H 0.13 0.13 -0.04 -0.55 8.60 8.28 3h52D1 GLU 661 HA -0.08 0.10 0.38 -0.75 4.29 3.93 3h52D1 GLU 661 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 3h52D1 GLU 661 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 3h52D1 GLU 661 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 3h52D1 GLU 661 HG3 0.07 -0.03 0.04 -0.04 2.34 2.39 3h52D1 GLU 662 H 0.06 0.05 -0.28 -0.55 8.60 7.87 3h52D1 GLU 662 HA 0.02 0.05 0.45 -0.75 4.29 4.05 3h52D1 GLU 662 HB2 0.10 -0.07 0.14 -0.04 2.09 2.22 3h52D1 GLU 662 HB3 0.06 0.05 -0.03 -0.04 1.99 2.03 3h52D1 GLU 662 HG2 0.05 0.00 -0.13 -0.04 2.34 2.23 3h52D1 GLU 662 HG3 0.07 0.01 -0.11 -0.04 2.34 2.26 3h52D1 TYR 663 H -0.00 0.96 0.03 -0.55 8.29 8.72 3h52D1 TYR 663 HA -0.08 0.00 0.44 -0.75 4.56 4.17 3h52D1 TYR 663 HB2 -0.91 0.00 -0.02 -0.04 3.06 2.09 3h52D1 TYR 663 HB3 -1.00 0.02 0.13 -0.04 2.98 2.09 3h52D1 TYR 663 HD2 -0.75 0.02 -0.07 -0.04 7.15 6.30 3h52D1 TYR 663 HE2 -0.51 0.05 -0.13 -0.04 6.85 6.22 3h52D1 LEU 664 H -0.27 0.75 -0.11 -0.55 8.37 8.19 3h52D1 LEU 664 HA -0.50 -0.00 0.31 -0.75 4.35 3.40 3h52D1 LEU 664 HB2 -0.24 0.11 0.10 -0.04 1.64 1.57 3h52D1 LEU 664 HB3 -0.18 -0.03 0.01 -0.04 1.64 1.40 3h52D1 LEU 664 HG -0.79 0.03 0.03 -0.04 1.64 0.87 3h52D1 LEU 664 HD13 -0.67 -0.03 -0.11 -0.04 0.93 0.08 3h52D1 LEU 664 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.56 3h52D1 CYS 665 H -0.11 0.41 -0.27 -0.55 8.50 7.98 3h52D1 CYS 665 HA 0.01 0.05 0.60 -0.75 4.58 4.50 3h52D1 CYS 665 HB2 -0.01 0.11 0.19 -0.04 2.97 3.22 3h52D1 CYS 665 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.94 3h52D1 MET 666 H -0.09 0.59 -0.01 -0.55 8.47 8.41 3h52D1 MET 666 HA -0.13 0.00 0.35 -0.75 4.52 3.99 3h52D1 MET 666 HB2 0.03 0.15 0.20 -0.04 2.15 2.49 3h52D1 MET 666 HB3 -0.27 -0.04 0.01 -0.04 2.03 1.69 3h52D1 MET 666 HG2 -0.12 -0.04 0.01 -0.04 2.63 2.43 3h52D1 MET 666 HG3 -0.04 0.08 0.09 -0.04 2.56 2.64 3h52D1 MET 666 HE3 0.15 0.00 0.01 -0.04 2.10 2.23 3h52D1 LYS 667 H -0.26 0.55 -0.21 -0.55 8.42 7.96 3h52D1 LYS 667 HA -0.29 0.02 0.38 -0.75 4.32 3.68 3h52D1 LYS 667 HB2 -0.46 0.05 0.04 -0.04 1.87 1.45 3h52D1 LYS 667 HB3 -0.36 0.08 0.02 -0.04 1.79 1.49 3h52D1 LYS 667 HG2 -0.53 0.00 -0.12 -0.04 1.46 0.77 3h52D1 LYS 667 HG3 -0.16 -0.04 0.08 -0.04 1.46 1.29 3h52D1 LYS 667 HD2 -0.34 0.02 0.00 -0.04 1.69 1.34 3h52D1 LYS 667 HD3 -0.25 -0.02 -0.05 -0.04 1.68 1.32 3h52D1 LYS 667 HE2 -0.26 -0.03 -0.05 -0.04 2.99 2.62 3h52D1 LYS 667 HE3 -0.58 0.03 -0.06 -0.04 2.99 2.33 3h52D1 THR 668 H -0.09 0.38 -0.33 -0.55 8.28 7.69 3h52D1 THR 668 HA 0.13 0.05 0.55 -0.75 4.39 4.37 3h52D1 THR 668 HB -0.37 0.09 0.11 -0.04 4.32 4.11 3h52D1 THR 668 HG23 -0.95 -0.02 0.00 -0.04 1.22 0.21 3h52D1 LEU 669 H -0.11 0.43 -0.23 -0.55 8.37 7.92 3h52D1 LEU 669 HA -0.04 0.04 0.48 -0.75 4.35 4.08 3h52D1 LEU 669 HB2 -0.05 0.14 0.13 -0.04 1.64 1.82 3h52D1 LEU 669 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 3h52D1 LEU 669 HG 0.05 0.05 -0.12 -0.04 1.64 1.57 3h52D1 LEU 669 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 3h52D1 LEU 669 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.91 3h52D1 LEU 670 H -0.14 0.38 -0.22 -0.55 8.37 7.84 3h52D1 LEU 670 HA -0.12 0.05 0.41 -0.75 4.35 3.95 3h52D1 LEU 670 HB2 -0.15 0.18 0.13 -0.04 1.64 1.75 3h52D1 LEU 670 HB3 -0.12 -0.08 -0.08 -0.04 1.64 1.31 3h52D1 LEU 670 HG -0.50 0.15 0.01 -0.04 1.64 1.26 3h52D1 LEU 670 HD13 -0.67 -0.00 -0.07 -0.04 0.93 0.15 3h52D1 LEU 670 HD23 -0.30 -0.02 0.03 -0.04 0.89 0.56 3h52D1 LEU 671 H 0.04 0.31 -0.40 -0.55 8.37 7.77 3h52D1 LEU 671 HA 0.11 -0.00 0.30 -0.75 4.35 4.01 3h52D1 LEU 671 HB2 0.18 -0.03 0.09 -0.04 1.64 1.84 3h52D1 LEU 671 HB3 -0.05 0.23 0.08 -0.04 1.64 1.86 3h52D1 LEU 671 HG -0.03 -0.01 -0.10 -0.04 1.64 1.46 3h52D1 LEU 671 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 3h52D1 LEU 671 HD23 -0.98 -0.01 0.02 -0.04 0.89 -0.12 3h52D1 LEU 672 H 0.05 0.35 -0.87 -0.55 8.37 7.36 3h52D1 LEU 672 HA 0.36 0.13 0.81 -0.75 4.35 4.90 3h52D1 LEU 672 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 3h52D1 LEU 672 HB3 -0.00 -0.10 0.12 -0.04 1.64 1.62 3h52D1 LEU 672 HG -0.03 0.21 -0.13 -0.04 1.64 1.65 3h52D1 LEU 672 HD13 -0.16 -0.04 -0.07 -0.04 0.93 0.62 3h52D1 LEU 672 HD23 0.23 0.02 -0.17 -0.04 0.89 0.93 3h52D1 SER 673 H 0.11 0.48 -0.20 -0.55 8.46 8.30 3h52D1 SER 673 HA 0.08 0.09 0.58 -0.75 4.49 4.49 3h52D1 SER 673 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.95 3h52D1 SER 673 HB3 -0.04 0.02 0.23 -0.04 3.93 4.10 3h52D1 SER 674 H 0.16 0.20 -0.11 -0.55 8.46 8.17 3h52D1 SER 674 HA -0.00 0.10 1.05 -0.75 4.49 4.88 3h52D1 SER 674 HB2 0.08 -0.05 -0.02 -0.04 3.95 3.93 3h52D1 SER 674 HB3 -0.21 0.13 -0.01 -0.04 3.93 3.79 3h52D1 VAL 675 H -0.11 0.45 0.18 -0.55 8.24 8.21 3h52D1 VAL 675 HA -0.03 0.20 0.85 -0.75 4.13 4.39 3h52D1 VAL 675 HB -0.20 -0.05 0.00 -0.04 2.12 1.83 3h52D1 VAL 675 HG13 -0.26 0.00 -0.27 -0.04 0.97 0.41 3h52D1 VAL 675 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.56 3h52D1 PRO 676 HA -0.01 0.15 0.54 -0.51 4.44 4.61 3h52D1 PRO 676 HB2 0.00 0.04 -0.45 -0.04 2.28 1.83 3h52D1 PRO 676 HB3 0.08 0.04 -0.08 -0.04 2.02 2.02 3h52D1 PRO 676 HG2 -0.00 0.13 -0.36 -0.04 2.03 1.76 3h52D1 PRO 676 HG3 0.12 0.06 -0.08 -0.04 2.03 2.08 3h52D1 PRO 676 HD2 -0.10 -0.06 -0.03 -0.04 3.68 3.44 3h52D1 PRO 676 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89 3h52D1 LYS 677 H -0.07 1.09 0.44 -0.55 8.42 9.33 3h52D1 LYS 677 HA -0.06 0.01 0.46 -0.75 4.32 3.98 3h52D1 LYS 677 HB2 -0.06 0.35 0.28 -0.04 1.87 2.40 3h52D1 LYS 677 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.69 3h52D1 LYS 677 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 3h52D1 LYS 677 HG3 -0.06 -0.04 0.10 -0.04 1.46 1.41 3h52D1 LYS 677 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 3h52D1 LYS 677 HD3 -0.05 0.18 0.02 -0.04 1.68 1.78 3h52D1 LYS 677 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.87 3h52D1 LYS 677 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3h52D1 ASP 678 H -0.02 0.07 -0.27 -0.55 8.40 7.64 3h52D1 ASP 678 HA -0.02 0.10 0.49 -0.75 4.63 4.44 3h52D1 ASP 678 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 3h52D1 ASP 678 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 3h52D1 GLY 679 H -0.04 0.52 -0.82 -0.55 8.43 7.55 3h52D1 GLY 679 HA2 -0.06 -0.04 0.35 -0.51 4.01 3.75 3h52D1 GLY 679 HA3 -0.04 0.01 0.17 -0.51 4.01 3.65 3h52D1 LEU 680 H -0.11 0.07 0.11 -0.55 8.37 7.89 3h52D1 LEU 680 HA -0.06 0.15 0.76 -0.75 4.35 4.45 3h52D1 LEU 680 HB2 -0.19 -0.02 -0.02 -0.04 1.64 1.38 3h52D1 LEU 680 HB3 -0.10 -0.18 0.01 -0.04 1.64 1.33 3h52D1 LEU 680 HG -0.26 0.04 0.06 -0.04 1.64 1.43 3h52D1 LEU 680 HD13 -0.71 0.02 0.02 -0.04 0.93 0.22 3h52D1 LEU 680 HD23 -0.09 0.01 0.10 -0.04 0.89 0.87 3h52D1 LYS 681 H -0.02 0.07 0.14 -0.55 8.42 8.06 3h52D1 LYS 681 HA -0.04 0.20 0.43 -0.75 4.32 4.14 3h52D1 LYS 681 HB2 -0.03 -0.14 0.17 -0.04 1.87 1.84 3h52D1 LYS 681 HB3 -0.15 0.06 0.09 -0.04 1.79 1.75 3h52D1 LYS 681 HG2 -0.02 0.14 0.04 -0.04 1.46 1.58 3h52D1 LYS 681 HG3 0.08 -0.08 0.11 -0.04 1.46 1.53 3h52D1 LYS 681 HD2 -0.45 -0.06 0.06 -0.04 1.69 1.19 3h52D1 LYS 681 HD3 -0.14 0.06 0.05 -0.04 1.68 1.61 3h52D1 LYS 681 HE2 0.02 0.09 0.02 -0.04 2.99 3.09 3h52D1 LYS 681 HE3 0.19 -0.09 0.03 -0.04 2.99 3.07 3h52D1 SER 682 H -0.00 0.06 -0.03 -0.55 8.46 7.94 3h52D1 SER 682 HA -0.00 0.22 0.93 -0.75 4.49 4.88 3h52D1 SER 682 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 3h52D1 SER 682 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 3h52D1 GLN 683 H 0.01 0.34 -0.07 -0.55 8.47 8.20 3h52D1 GLN 683 HA 0.06 0.11 0.36 -0.75 4.36 4.14 3h52D1 GLN 683 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 3h52D1 GLN 683 HB3 0.03 0.04 -0.07 -0.04 2.02 1.98 3h52D1 GLN 683 HG2 -0.06 0.02 -0.00 -0.04 2.40 2.31 3h52D1 GLN 683 HG3 -0.03 0.10 0.06 -0.04 2.39 2.48 3h52D1 GLN 683 HE21 0.13 0.07 -0.00 -0.04 6.97 7.13 3h52D1 GLN 683 HE22 0.10 -0.06 0.03 -0.04 7.69 7.71 3h52D1 ALA 684 H 0.03 0.15 0.06 -0.55 8.40 8.10 3h52D1 ALA 684 HA 0.05 0.13 0.51 -0.75 4.34 4.28 3h52D1 ALA 684 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3h52D1 LEU 685 H 0.05 0.02 -0.39 -0.55 8.37 7.51 3h52D1 LEU 685 HA 0.02 0.11 0.49 -0.75 4.35 4.23 3h52D1 LEU 685 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 3h52D1 LEU 685 HB3 0.06 0.08 0.04 -0.04 1.64 1.78 3h52D1 LEU 685 HG 0.02 0.04 -0.05 -0.04 1.64 1.60 3h52D1 LEU 685 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 3h52D1 LEU 685 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3h52D1 PHE 686 H 0.19 0.32 -0.12 -0.55 8.34 8.19 3h52D1 PHE 686 HA 0.02 0.05 0.35 -0.75 4.62 4.29 3h52D1 PHE 686 HB2 -0.01 0.02 0.16 -0.04 3.15 3.29 3h52D1 PHE 686 HB3 0.00 0.07 0.21 -0.04 3.06 3.31 3h52D1 PHE 686 HD2 0.01 -0.00 -0.09 -0.04 7.28 7.16 3h52D1 PHE 686 HE2 0.04 0.06 -0.04 -0.04 7.38 7.40 3h52D1 PHE 686 HZ 0.04 0.19 -0.05 -0.04 7.32 7.45 3h52D1 ASP 687 H 0.15 0.48 -0.23 -0.55 8.40 8.26 3h52D1 ASP 687 HA -0.04 0.06 0.44 -0.75 4.63 4.34 3h52D1 ASP 687 HB2 0.05 0.02 0.16 -0.04 2.71 2.89 3h52D1 ASP 687 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 3h52D1 ALA 688 H 0.00 0.46 -0.14 -0.55 8.40 8.18 3h52D1 ALA 688 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 3h52D1 ALA 688 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3h52D1 ILE 689 H -0.06 0.55 -0.23 -0.55 8.25 7.96 3h52D1 ILE 689 HA -0.04 -0.00 0.33 -0.75 4.18 3.71 3h52D1 ILE 689 HB -0.14 0.12 0.11 -0.04 1.89 1.93 3h52D1 ILE 689 HG12 0.03 -0.10 -0.06 -0.04 1.49 1.32 3h52D1 ILE 689 HG13 -0.00 0.11 -0.03 -0.04 1.21 1.24 3h52D1 ILE 689 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 3h52D1 ILE 689 HD13 0.05 -0.04 -0.32 -0.04 0.88 0.53 3h52D1 ARG 690 H -0.28 0.69 -0.02 -0.55 8.46 8.30 3h52D1 ARG 690 HA -0.02 0.03 0.41 -0.75 4.34 4.01 3h52D1 ARG 690 HB2 -0.62 0.11 0.17 -0.04 1.90 1.52 3h52D1 ARG 690 HB3 -0.19 0.00 0.15 -0.04 1.80 1.73 3h52D1 ARG 690 HG2 -0.06 -0.10 -0.08 -0.04 1.67 1.40 3h52D1 ARG 690 HG3 -0.12 0.01 0.06 -0.04 1.67 1.58 3h52D1 ARG 690 HD2 -0.12 0.07 0.03 -0.04 3.22 3.15 3h52D1 ARG 690 HD3 -0.08 -0.08 -0.02 -0.04 3.22 3.00 3h52D1 MET 691 H -0.06 0.75 -0.04 -0.55 8.47 8.57 3h52D1 MET 691 HA 0.02 -0.04 0.42 -0.75 4.52 4.17 3h52D1 MET 691 HB2 -0.02 0.03 0.10 -0.04 2.15 2.23 3h52D1 MET 691 HB3 -0.03 0.15 0.13 -0.04 2.03 2.23 3h52D1 MET 691 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 3h52D1 MET 691 HG3 -0.01 -0.03 -0.11 -0.04 2.56 2.37 3h52D1 MET 691 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 3h52D1 THR 692 H -0.05 0.43 -0.54 -0.55 8.28 7.58 3h52D1 THR 692 HA -0.07 0.00 0.54 -0.75 4.39 4.11 3h52D1 THR 692 HB -0.28 0.19 0.15 -0.04 4.32 4.34 3h52D1 THR 692 HG23 -0.23 -0.04 -0.04 -0.04 1.22 0.87 3h52D1 TYR 693 H 0.06 0.50 0.02 -0.55 8.29 8.33 3h52D1 TYR 693 HA 0.00 -0.00 0.62 -0.75 4.56 4.43 3h52D1 TYR 693 HB2 -0.02 0.14 0.15 -0.04 3.06 3.29 3h52D1 TYR 693 HB3 -0.00 -0.02 0.00 -0.04 2.98 2.92 3h52D1 TYR 693 HD2 -0.04 0.04 -0.00 -0.04 7.15 7.11 3h52D1 TYR 693 HE2 -0.03 0.01 0.02 -0.04 6.85 6.81 3h52D1 ILE 694 H 0.14 0.73 0.01 -0.55 8.25 8.58 3h52D1 ILE 694 HA 0.22 0.03 0.47 -0.75 4.18 4.14 3h52D1 ILE 694 HB 0.14 0.08 0.10 -0.04 1.89 2.17 3h52D1 ILE 694 HG12 0.49 -0.03 -0.01 -0.04 1.49 1.90 3h52D1 ILE 694 HG13 0.19 0.10 -0.01 -0.04 1.21 1.45 3h52D1 ILE 694 HG23 0.35 -0.02 -0.15 -0.04 0.93 1.07 3h52D1 ILE 694 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 3h52D1 LYS 695 H 0.06 0.44 -0.32 -0.55 8.42 8.05 3h52D1 LYS 695 HA 0.03 -0.00 0.45 -0.75 4.32 4.04 3h52D1 LYS 695 HB2 -0.02 0.23 0.21 -0.04 1.87 2.25 3h52D1 LYS 695 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.64 3h52D1 LYS 695 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 3h52D1 LYS 695 HG3 -0.00 0.19 0.12 -0.04 1.46 1.72 3h52D1 LYS 695 HD2 -0.03 0.03 0.04 -0.04 1.69 1.68 3h52D1 LYS 695 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 3h52D1 LYS 695 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3h52D1 LYS 695 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 3h52D1 GLU 696 H 0.02 0.47 -0.12 -0.55 8.60 8.42 3h52D1 GLU 696 HA 0.01 -0.02 0.39 -0.75 4.29 3.92 3h52D1 GLU 696 HB2 -0.04 0.14 0.19 -0.04 2.09 2.33 3h52D1 GLU 696 HB3 0.09 0.07 0.14 -0.04 1.99 2.25 3h52D1 GLU 696 HG2 0.04 0.02 0.01 -0.04 2.34 2.36 3h52D1 GLU 696 HG3 0.03 -0.07 -0.00 -0.04 2.34 2.26 3h52D1 LEU 697 H 0.10 0.71 -0.18 -0.55 8.37 8.45 3h52D1 LEU 697 HA 0.06 -0.03 0.56 -0.75 4.35 4.19 3h52D1 LEU 697 HB2 0.05 0.02 0.07 -0.04 1.64 1.75 3h52D1 LEU 697 HB3 0.14 0.22 0.12 -0.04 1.64 2.08 3h52D1 LEU 697 HG 0.06 -0.03 -0.14 -0.04 1.64 1.49 3h52D1 LEU 697 HD13 -0.00 -0.03 0.09 -0.04 0.93 0.94 3h52D1 LEU 697 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 3h52D1 GLY 698 H 0.13 0.47 -0.22 -0.55 8.43 8.27 3h52D1 GLY 698 HA2 0.12 -0.02 0.52 -0.51 4.01 4.12 3h52D1 GLY 698 HA3 0.02 0.06 0.34 -0.51 4.01 3.93 3h52D1 LYS 699 H 0.04 0.54 -0.09 -0.55 8.42 8.35 3h52D1 LYS 699 HA 0.02 0.01 0.50 -0.75 4.32 4.10 3h52D1 LYS 699 HB2 0.02 0.16 0.17 -0.04 1.87 2.18 3h52D1 LYS 699 HB3 0.02 -0.06 0.00 -0.04 1.79 1.71 3h52D1 LYS 699 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 3h52D1 LYS 699 HG3 0.00 0.06 -0.02 -0.04 1.46 1.47 3h52D1 LYS 699 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 3h52D1 LYS 699 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3h52D1 LYS 699 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3h52D1 LYS 699 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3h52D1 ALA 700 H 0.05 0.53 -0.16 -0.55 8.40 8.27 3h52D1 ALA 700 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 3h52D1 ALA 700 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 3h52D1 ILE 701 H 0.07 0.66 -0.09 -0.55 8.25 8.35 3h52D1 ILE 701 HA 0.06 0.01 0.46 -0.75 4.18 3.95 3h52D1 ILE 701 HB 0.09 0.14 0.17 -0.04 1.89 2.25 3h52D1 ILE 701 HG12 0.08 -0.04 -0.02 -0.04 1.49 1.47 3h52D1 ILE 701 HG13 0.09 0.04 0.08 -0.04 1.21 1.37 3h52D1 ILE 701 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 3h52D1 ILE 701 HD13 0.23 -0.00 -0.07 -0.04 0.88 1.00 3h52D1 VAL 702 H 0.04 0.43 -0.26 -0.55 8.24 7.90 3h52D1 VAL 702 HA 0.03 -0.00 0.31 -0.75 4.13 3.71 3h52D1 VAL 702 HB 0.02 0.12 0.14 -0.04 2.12 2.37 3h52D1 VAL 702 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 3h52D1 VAL 702 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 3h52D1 LYS 703 H 0.04 0.40 -0.38 -0.55 8.42 7.92 3h52D1 LYS 703 HA 0.03 -0.01 0.34 -0.75 4.32 3.91 3h52D1 LYS 703 HB2 0.04 0.15 0.18 -0.04 1.87 2.19 3h52D1 LYS 703 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3h52D1 LYS 703 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 3h52D1 LYS 703 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 3h52D1 LYS 703 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 3h52D1 LYS 703 HD3 0.03 0.02 0.08 -0.04 1.68 1.77 3h52D1 LYS 703 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3h52D1 LYS 703 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3h52D1 ARG 704 H 0.04 0.38 -0.32 -0.55 8.46 8.02 3h52D1 ARG 704 HA 0.04 0.02 0.75 -0.75 4.34 4.39 3h52D1 ARG 704 HB2 0.04 0.22 0.16 -0.04 1.90 2.28 3h52D1 ARG 704 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 3h52D1 ARG 704 HG2 0.05 -0.04 0.08 -0.04 1.67 1.73 3h52D1 ARG 704 HG3 0.06 -0.09 0.02 -0.04 1.67 1.62 3h52D1 ARG 704 HD2 0.08 -0.08 0.05 -0.04 3.22 3.23 3h52D1 ARG 704 HD3 0.07 0.00 0.07 -0.04 3.22 3.32 3h52D1 GLU 705 H 0.03 0.33 -0.24 -0.55 8.60 8.17 3h52D1 GLU 705 HA 0.02 0.06 0.37 -0.75 4.29 3.98 3h52D1 GLU 705 HB2 0.02 0.23 0.18 -0.04 2.09 2.48 3h52D1 GLU 705 HB3 0.01 -0.21 0.17 -0.04 1.99 1.92 3h52D1 GLU 705 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 3h52D1 GLU 705 HG3 0.02 0.11 -0.40 -0.04 2.34 2.03 3h52D1 GLY 706 H 0.01 0.07 0.15 -0.55 8.43 8.12 3h52D1 GLY 706 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 3h52D1 GLY 706 HA3 0.02 0.23 0.80 -0.51 4.01 4.55 3h52D1 ASN 707 H 0.01 0.12 0.17 -0.55 8.53 8.28 3h52D1 ASN 707 HA 0.01 0.13 0.41 -0.75 4.76 4.55 3h52D1 ASN 707 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 3h52D1 ASN 707 HB3 0.01 -0.15 0.17 -0.04 2.79 2.77 3h52D1 ASN 707 HD21 0.00 0.08 0.06 -0.04 7.03 7.13 3h52D1 ASN 707 HD22 0.00 -0.04 0.11 -0.04 7.74 7.77 3h52D1 SER 708 H 0.01 0.19 0.20 -0.55 8.46 8.31 3h52D1 SER 708 HA 0.01 0.18 0.53 -0.75 4.49 4.46 3h52D1 SER 708 HB2 -0.00 0.07 0.14 -0.04 3.95 4.11 3h52D1 SER 708 HB3 0.00 0.03 0.16 -0.04 3.93 4.08 3h52D1 SER 709 H 0.01 0.01 -0.21 -0.55 8.46 7.71 3h52D1 SER 709 HA 0.01 0.19 0.72 -0.75 4.49 4.65 3h52D1 SER 709 HB2 0.00 0.08 0.03 -0.04 3.95 4.01 3h52D1 SER 709 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 3h52D1 GLN 710 H 0.01 0.01 -0.12 -0.55 8.47 7.83 3h52D1 GLN 710 HA 0.02 0.08 0.38 -0.75 4.36 4.08 3h52D1 GLN 710 HB2 0.02 0.13 0.05 -0.04 2.15 2.31 3h52D1 GLN 710 HB3 0.02 0.12 0.01 -0.04 2.02 2.14 3h52D1 GLN 710 HG2 0.01 0.09 0.06 -0.04 2.40 2.51 3h52D1 GLN 710 HG3 0.01 -0.13 0.09 -0.04 2.39 2.32 3h52D1 GLN 710 HE21 0.01 0.05 0.07 -0.04 6.97 7.06 3h52D1 GLN 710 HE22 0.00 0.02 0.06 -0.04 7.69 7.73 3h52D1 ASN 711 H 0.03 0.35 -0.34 -0.55 8.53 8.02 3h52D1 ASN 711 HA 0.06 0.12 0.50 -0.75 4.76 4.69 3h52D1 ASN 711 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.86 3h52D1 ASN 711 HB3 0.04 0.00 -0.04 -0.04 2.79 2.75 3h52D1 ASN 711 HD21 0.02 0.10 -0.26 -0.04 7.03 6.85 3h52D1 ASN 711 HD22 0.01 -0.12 -0.15 -0.04 7.74 7.44 3h52D1 SER 712 H 0.04 0.23 -0.34 -0.55 8.46 7.84 3h52D1 SER 712 HA 0.12 0.06 0.65 -0.75 4.49 4.56 3h52D1 SER 712 HB2 0.04 0.10 0.18 -0.04 3.95 4.23 3h52D1 SER 712 HB3 0.07 -0.03 0.04 -0.04 3.93 3.97 3h52D1 GLN 713 H 0.05 0.55 -0.11 -0.55 8.47 8.41 3h52D1 GLN 713 HA 0.03 0.03 0.51 -0.75 4.36 4.18 3h52D1 GLN 713 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3h52D1 GLN 713 HB3 0.03 0.14 0.15 -0.04 2.02 2.29 3h52D1 GLN 713 HG2 0.02 0.00 -0.13 -0.04 2.40 2.25 3h52D1 GLN 713 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 3h52D1 GLN 713 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 3h52D1 GLN 713 HE22 0.00 0.01 -0.05 -0.04 7.69 7.62 3h52D1 ARG 714 H 0.08 0.54 -0.16 -0.55 8.46 8.37 3h52D1 ARG 714 HA 0.06 0.03 0.39 -0.75 4.34 4.08 3h52D1 ARG 714 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 3h52D1 ARG 714 HB3 0.09 0.02 0.15 -0.04 1.80 2.01 3h52D1 ARG 714 HG2 0.06 -0.05 -0.12 -0.04 1.67 1.53 3h52D1 ARG 714 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 3h52D1 ARG 714 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 3h52D1 ARG 714 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 3h52D1 PHE 715 H 0.24 0.59 -0.18 -0.55 8.34 8.44 3h52D1 PHE 715 HA -0.02 0.02 0.44 -0.75 4.62 4.31 3h52D1 PHE 715 HB2 0.02 0.12 0.17 -0.04 3.15 3.42 3h52D1 PHE 715 HB3 0.07 0.01 0.15 -0.04 3.06 3.25 3h52D1 PHE 715 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 3h52D1 PHE 715 HE2 -0.01 0.05 -0.04 -0.04 7.38 7.34 3h52D1 PHE 715 HZ 0.05 0.00 -0.04 -0.04 7.32 7.30 3h52D1 TYR 716 H 0.35 0.50 -0.17 -0.55 8.29 8.42 3h52D1 TYR 716 HA 0.20 -0.02 0.35 -0.75 4.56 4.33 3h52D1 TYR 716 HB2 0.12 0.07 0.16 -0.04 3.06 3.37 3h52D1 TYR 716 HB3 0.02 0.19 0.18 -0.04 2.98 3.33 3h52D1 TYR 716 HD2 0.01 0.03 -0.14 -0.04 7.15 7.02 3h52D1 TYR 716 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.65 3h52D1 GLN 717 H 0.16 0.59 -0.18 -0.55 8.47 8.50 3h52D1 GLN 717 HA 0.07 -0.02 0.35 -0.75 4.36 4.00 3h52D1 GLN 717 HB2 0.05 0.09 0.20 -0.04 2.15 2.45 3h52D1 GLN 717 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.95 3h52D1 GLN 717 HG2 0.07 -0.06 0.02 -0.04 2.40 2.39 3h52D1 GLN 717 HG3 0.12 0.07 0.06 -0.04 2.39 2.60 3h52D1 GLN 717 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3h52D1 GLN 717 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 3h52D1 LEU 718 H -0.08 0.68 -0.01 -0.55 8.37 8.41 3h52D1 LEU 718 HA -0.06 0.03 0.52 -0.75 4.35 4.09 3h52D1 LEU 718 HB2 -0.19 0.08 0.15 -0.04 1.64 1.64 3h52D1 LEU 718 HB3 -0.10 -0.07 0.05 -0.04 1.64 1.48 3h52D1 LEU 718 HG -0.01 0.10 0.10 -0.04 1.64 1.78 3h52D1 LEU 718 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3h52D1 LEU 718 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 3h52D1 THR 719 H -0.41 0.74 -0.03 -0.55 8.28 8.03 3h52D1 THR 719 HA -0.68 0.00 0.51 -0.75 4.39 3.47 3h52D1 THR 719 HB -0.73 -0.11 -0.01 -0.04 4.32 3.43 3h52D1 THR 719 HG23 -2.00 -0.01 0.01 -0.04 1.22 -0.82 3h52D1 LYS 720 H -0.22 0.72 -0.15 -0.55 8.42 8.22 3h52D1 LYS 720 HA -0.05 -0.05 0.54 -0.75 4.32 4.00 3h52D1 LYS 720 HB2 -0.47 0.14 0.11 -0.04 1.87 1.61 3h52D1 LYS 720 HB3 -0.10 0.12 0.10 -0.04 1.79 1.86 3h52D1 LYS 720 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.31 3h52D1 LYS 720 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 3h52D1 LYS 720 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 3h52D1 LYS 720 HD3 -0.50 -0.01 0.01 -0.04 1.68 1.14 3h52D1 LYS 720 HE2 -0.17 -0.06 -0.05 -0.04 2.99 2.67 3h52D1 LYS 720 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.79 3h52D1 LEU 721 H -0.07 0.52 -0.15 -0.55 8.37 8.13 3h52D1 LEU 721 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 3h52D1 LEU 721 HB2 -0.00 0.13 0.22 -0.04 1.64 1.94 3h52D1 LEU 721 HB3 0.00 0.06 0.19 -0.04 1.64 1.85 3h52D1 LEU 721 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 3h52D1 LEU 721 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 3h52D1 LEU 721 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.89 3h52D1 LEU 722 H -0.12 0.72 0.04 -0.55 8.37 8.47 3h52D1 LEU 722 HA -0.22 -0.03 0.35 -0.75 4.35 3.70 3h52D1 LEU 722 HB2 -0.10 0.10 0.17 -0.04 1.64 1.76 3h52D1 LEU 722 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 3h52D1 LEU 722 HG -0.22 0.13 0.07 -0.04 1.64 1.57 3h52D1 LEU 722 HD13 -0.23 -0.03 -0.03 -0.04 0.93 0.60 3h52D1 LEU 722 HD23 -0.38 -0.05 0.01 -0.04 0.89 0.44 3h52D1 ASP 723 H 0.02 0.46 -0.36 -0.55 8.40 7.97 3h52D1 ASP 723 HA 0.09 0.07 0.53 -0.75 4.63 4.57 3h52D1 ASP 723 HB2 0.08 0.20 0.26 -0.04 2.71 3.20 3h52D1 ASP 723 HB3 0.11 -0.05 0.10 -0.04 2.70 2.82 3h52D1 SER 724 H 0.03 0.64 -0.02 -0.55 8.46 8.56 3h52D1 SER 724 HA 0.02 -0.03 0.51 -0.75 4.49 4.24 3h52D1 SER 724 HB2 0.02 -0.12 0.15 -0.04 3.95 3.96 3h52D1 SER 724 HB3 0.08 0.01 0.11 -0.04 3.93 4.08 3h52D1 MET 725 H -0.08 0.49 -0.55 -0.55 8.47 7.79 3h52D1 MET 725 HA -0.03 -0.02 0.63 -0.75 4.52 4.35 3h52D1 MET 725 HB2 -0.26 0.28 0.14 -0.04 2.15 2.28 3h52D1 MET 725 HB3 -0.15 -0.11 0.10 -0.04 2.03 1.83 3h52D1 MET 725 HG2 -0.08 0.16 -0.02 -0.04 2.63 2.65 3h52D1 MET 725 HG3 -0.27 -0.02 0.03 -0.04 2.56 2.27 3h52D1 MET 725 HE3 0.06 -0.00 0.06 -0.04 2.10 2.17 3h52D1 HIS 726 H -0.14 0.52 -0.09 -0.55 8.41 8.16 3h52D1 HIS 726 HA -0.06 0.06 0.52 -0.75 4.63 4.40 3h52D1 HIS 726 HB2 -0.03 0.11 0.17 -0.04 3.26 3.47 3h52D1 HIS 726 HB3 -0.04 -0.03 0.04 -0.04 3.20 3.13 3h52D1 HIS 726 HD2 -0.02 0.01 0.11 -0.04 6.97 7.03 3h52D1 HIS 726 HE1 -0.03 -0.00 -0.18 -0.04 7.75 7.49 3h52D1 GLU 727 H 0.02 0.25 -0.23 -0.55 8.60 8.09 3h52D1 GLU 727 HA -0.04 0.08 0.54 -0.75 4.29 4.12 3h52D1 GLU 727 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 3h52D1 GLU 727 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 3h52D1 GLU 727 HG2 -0.03 0.01 0.15 -0.04 2.34 2.44 3h52D1 GLU 727 HG3 -0.11 0.06 0.06 -0.04 2.34 2.31 3h52D1 VAL 728 H -0.08 0.43 -0.05 -0.55 8.24 7.99 3h52D1 VAL 728 HA -0.20 0.04 0.56 -0.75 4.13 3.77 3h52D1 VAL 728 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 3h52D1 VAL 728 HG13 -0.04 0.11 0.11 -0.04 0.97 1.10 3h52D1 VAL 728 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 3h52D1 VAL 729 H -0.08 0.69 -0.24 -0.55 8.24 8.06 3h52D1 VAL 729 HA -0.15 -0.05 0.39 -0.75 4.13 3.58 3h52D1 VAL 729 HB -0.06 0.17 0.25 -0.04 2.12 2.45 3h52D1 VAL 729 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 3h52D1 VAL 729 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.73 3h52D1 GLU 730 H -0.05 0.84 0.06 -0.55 8.60 8.89 3h52D1 GLU 730 HA -0.02 0.01 0.33 -0.75 4.29 3.86 3h52D1 GLU 730 HB2 -0.01 0.17 0.18 -0.04 2.09 2.38 3h52D1 GLU 730 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 3h52D1 GLU 730 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.24 3h52D1 GLU 730 HG3 0.03 0.02 0.06 -0.04 2.34 2.42 3h52D1 ASN 731 H -0.18 0.50 -0.45 -0.55 8.53 7.84 3h52D1 ASN 731 HA -0.13 0.02 0.57 -0.75 4.76 4.47 3h52D1 ASN 731 HB2 -0.66 0.14 0.21 -0.04 2.88 2.53 3h52D1 ASN 731 HB3 -0.80 -0.07 -0.00 -0.04 2.79 1.88 3h52D1 ASN 731 HD21 -0.10 -0.08 -0.02 -0.04 7.03 6.79 3h52D1 ASN 731 HD22 -0.43 0.04 -0.06 -0.04 7.74 7.25 3h52D1 LEU 732 H -0.19 0.78 0.07 -0.55 8.37 8.48 3h52D1 LEU 732 HA -0.04 -0.04 0.49 -0.75 4.35 4.01 3h52D1 LEU 732 HB2 -0.13 0.11 0.15 -0.04 1.64 1.73 3h52D1 LEU 732 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.46 3h52D1 LEU 732 HG -0.08 0.07 0.09 -0.04 1.64 1.67 3h52D1 LEU 732 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 3h52D1 LEU 732 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 3h52D1 LEU 733 H -0.16 0.88 -0.15 -0.55 8.37 8.39 3h52D1 LEU 733 HA -0.32 0.01 0.57 -0.75 4.35 3.85 3h52D1 LEU 733 HB2 -0.16 0.19 0.00 -0.04 1.64 1.63 3h52D1 LEU 733 HB3 -0.42 -0.00 -0.09 -0.04 1.64 1.09 3h52D1 LEU 733 HG -0.25 -0.01 -0.03 -0.04 1.64 1.31 3h52D1 LEU 733 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.37 3h52D1 LEU 733 HD23 -0.15 0.00 -0.12 -0.04 0.89 0.58 3h52D1 ASN 734 H -0.08 0.51 -0.19 -0.55 8.53 8.22 3h52D1 ASN 734 HA 0.18 0.02 0.53 -0.75 4.76 4.74 3h52D1 ASN 734 HB2 0.01 0.12 0.32 -0.04 2.88 3.29 3h52D1 ASN 734 HB3 0.08 -0.08 -0.02 -0.04 2.79 2.73 3h52D1 ASN 734 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.00 3h52D1 ASN 734 HD22 0.05 -0.05 -0.00 -0.04 7.74 7.70 3h52D1 TYR 735 H 0.10 0.60 -0.01 -0.55 8.29 8.43 3h52D1 TYR 735 HA 0.02 0.01 0.41 -0.75 4.56 4.25 3h52D1 TYR 735 HB2 0.01 -0.04 0.08 -0.04 3.06 3.06 3h52D1 TYR 735 HB3 -0.04 0.15 0.10 -0.04 2.98 3.15 3h52D1 TYR 735 HD2 0.01 0.04 -0.07 -0.04 7.15 7.09 3h52D1 TYR 735 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.81 3h52D1 CYS 736 H -0.09 0.28 -0.59 -0.55 8.50 7.55 3h52D1 CYS 736 HA -0.23 0.05 0.46 -0.75 4.58 4.10 3h52D1 CYS 736 HB2 -0.31 0.13 0.14 -0.04 2.97 2.89 3h52D1 CYS 736 HB3 -0.13 -0.08 0.03 -0.04 2.97 2.75 3h52D1 PHE 737 H -0.28 0.56 -0.06 -0.55 8.34 8.01 3h52D1 PHE 737 HA -0.06 0.05 0.72 -0.75 4.62 4.58 3h52D1 PHE 737 HB2 -0.00 0.10 0.13 -0.04 3.15 3.33 3h52D1 PHE 737 HB3 -0.00 -0.08 0.13 -0.04 3.06 3.07 3h52D1 PHE 737 HD2 -0.06 -0.04 0.02 -0.04 7.28 7.15 3h52D1 PHE 737 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 3h52D1 PHE 737 HZ 0.02 0.02 -0.09 -0.04 7.32 7.23 3h52D1 GLN 738 H -0.01 0.47 -0.43 -0.55 8.47 7.95 3h52D1 GLN 738 HA 0.06 -0.13 0.75 -0.75 4.36 4.29 3h52D1 THR 739 H 0.02 0.44 -0.54 -0.55 8.28 7.66 3h52D1 THR 739 HA -0.03 0.12 0.54 -0.75 4.39 4.26 3h52D1 THR 739 HB 0.29 0.10 0.06 -0.04 4.32 4.74 3h52D1 THR 739 HG23 0.12 -0.04 0.00 -0.04 1.22 1.26 3h52D1 PHE 740 H 0.23 0.14 -0.28 -0.55 8.34 7.88 3h52D1 PHE 740 HA 0.02 0.17 0.63 -0.75 4.62 4.68 3h52D1 PHE 740 HB2 0.09 0.07 0.09 -0.04 3.15 3.37 3h52D1 PHE 740 HB3 0.05 0.01 0.05 -0.04 3.06 3.13 3h52D1 PHE 740 HD2 0.03 -0.04 -0.18 -0.04 7.28 7.06 3h52D1 PHE 740 HE2 0.03 -0.05 0.00 -0.04 7.38 7.32 3h52D1 PHE 740 HZ 0.03 -0.10 0.06 -0.04 7.32 7.26 3h52D1 LEU 741 H 0.10 -0.01 -0.06 -0.55 8.37 7.85 3h52D1 LEU 741 HA 0.03 0.11 0.15 -0.75 4.35 3.88 3h52D1 LEU 741 HB2 0.09 0.11 -0.22 -0.04 1.64 1.59 3h52D1 LEU 741 HB3 0.06 0.00 0.05 -0.04 1.64 1.71 3h52D1 LEU 741 HG 0.03 0.02 0.12 -0.04 1.64 1.76 3h52D1 LEU 741 HD13 0.03 -0.00 0.02 -0.04 0.93 0.95 3h52D1 LEU 741 HD23 0.02 -0.02 0.03 -0.04 0.89 0.89 3h52D1 GLU 751 HA 0.06 -0.13 0.25 -0.75 4.29 3.70 3h52D1 MET 752 H 0.04 0.04 0.13 -0.55 8.47 8.13 3h52D1 MET 752 HA -0.01 0.28 0.90 -0.75 4.52 4.93 3h52D1 MET 752 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.25 3h52D1 MET 752 HB3 -0.03 0.04 0.05 -0.04 2.03 2.05 3h52D1 MET 752 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.58 3h52D1 MET 752 HG3 -0.02 0.03 0.02 -0.04 2.56 2.56 3h52D1 MET 752 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.03 3h52D1 LEU 753 H 0.01 0.17 0.17 -0.55 8.37 8.17 3h52D1 LEU 753 HA -0.07 0.14 0.61 -0.75 4.35 4.27 3h52D1 ALA 754 H 0.11 -0.04 -0.25 -0.55 8.40 7.67 3h52D1 ALA 754 HA 0.26 0.12 0.44 -0.75 4.34 4.40 3h52D1 ALA 754 HB3 0.30 0.03 0.01 -0.04 1.41 1.70 3h52D1 GLU 755 H 0.04 0.22 -0.51 -0.55 8.60 7.81 3h52D1 GLU 755 HA 0.04 0.06 0.36 -0.75 4.29 4.00 3h52D1 ILE 756 H -0.07 0.20 -0.20 -0.55 8.25 7.62 3h52D1 ILE 756 HA -0.06 0.09 0.42 -0.75 4.18 3.89 3h52D1 ILE 756 HB -0.18 0.03 0.08 -0.04 1.89 1.78 3h52D1 ILE 756 HG12 -0.50 0.01 0.00 -0.04 1.49 0.97 3h52D1 ILE 756 HG13 -0.19 -0.00 -0.02 -0.04 1.21 0.96 3h52D1 ILE 756 HG23 -0.11 0.01 -0.11 -0.04 0.93 0.68 3h52D1 ILE 756 HD13 -0.27 0.00 0.03 -0.04 0.88 0.60 3h52D1 ILE 757 H -0.08 0.31 -0.35 -0.55 8.25 7.58 3h52D1 ILE 757 HA 0.06 0.06 0.34 -0.75 4.18 3.89 3h52D1 ILE 757 HB -0.48 0.02 0.15 -0.04 1.89 1.55 3h52D1 ILE 757 HG12 -0.11 -0.02 -0.07 -0.04 1.49 1.25 3h52D1 ILE 757 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.14 3h52D1 ILE 757 HG23 -0.83 -0.01 -0.13 -0.04 0.93 -0.08 3h52D1 ILE 757 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 3h52D1 THR 758 H -0.11 0.50 -0.05 -0.55 8.28 8.08 3h52D1 THR 758 HA -0.05 0.04 0.69 -0.75 4.39 4.32 3h52D1 THR 758 HB 0.05 -0.01 -0.02 -0.04 4.32 4.31 3h52D1 THR 758 HG23 0.24 -0.02 0.04 -0.04 1.22 1.44 3h52D1 ASN 759 H 0.00 0.27 -0.34 -0.55 8.53 7.92 3h52D1 ASN 759 HA 0.01 0.07 0.41 -0.75 4.76 4.49 3h52D1 GLN 760 H 0.07 0.04 -0.73 -0.55 8.47 7.30 3h52D1 GLN 760 HA 0.13 0.11 0.77 -0.75 4.36 4.62 3h52D1 GLN 760 HB2 0.25 0.14 0.06 -0.04 2.15 2.56 3h52D1 GLN 760 HB3 0.44 -0.03 0.06 -0.04 2.02 2.45 3h52D1 GLN 760 HG2 0.42 -0.07 -0.06 -0.04 2.40 2.66 3h52D1 GLN 760 HG3 0.27 -0.00 -0.06 -0.04 2.39 2.56 3h52D1 GLN 760 HE21 0.40 0.24 0.05 -0.04 6.97 7.62 3h52D1 GLN 760 HE22 0.22 -0.09 -0.04 -0.04 7.69 7.74 3h52D1 ILE 761 H -0.02 0.33 0.02 -0.55 8.25 8.03 3h52D1 ILE 761 HA -0.24 0.13 0.57 -0.75 4.18 3.88 3h52D1 ASN 766 HA -0.03 -0.02 0.13 -0.75 4.76 4.08 3h52D1 GLY 767 H -0.02 0.17 0.15 -0.55 8.43 8.18 3h52D1 GLY 767 HA2 -0.04 0.09 0.45 -0.51 4.01 4.00 3h52D1 GLY 767 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.81 3h52D1 ASN 768 H -0.01 0.11 0.12 -0.55 8.53 8.20 3h52D1 ASN 768 HA -0.04 0.06 0.44 -0.75 4.76 4.47 3h52D1 ASN 768 HB2 0.01 0.03 0.13 -0.04 2.88 3.00 3h52D1 ASN 768 HB3 0.04 0.07 0.07 -0.04 2.79 2.94 3h52D1 ASN 768 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 3h52D1 ASN 768 HD22 0.10 0.10 -0.06 -0.04 7.74 7.84 3h52D1 ILE 769 H -0.12 0.06 -0.35 -0.55 8.25 7.30 3h52D1 ILE 769 HA -0.45 0.06 0.48 -0.75 4.18 3.51 3h52D1 LYS 770 H -0.19 0.36 0.39 -0.55 8.42 8.43 3h52D1 LYS 770 HA -0.14 0.14 0.68 -0.75 4.32 4.25 3h52D1 LYS 770 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.81 3h52D1 LYS 770 HB3 -0.11 -0.07 -0.03 -0.04 1.79 1.54 3h52D1 LYS 770 HG2 -0.10 -0.00 -0.10 -0.04 1.46 1.21 3h52D1 LYS 770 HG3 -0.09 0.03 0.07 -0.04 1.46 1.44 3h52D1 LYS 770 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 3h52D1 LYS 770 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 3h52D1 LYS 770 HE2 -0.06 -0.02 -0.12 -0.04 2.99 2.75 3h52D1 LYS 770 HE3 -0.05 0.01 -0.12 -0.04 2.99 2.78 3h52D1 LYS 771 H -0.17 0.16 0.10 -0.55 8.42 7.95 3h52D1 LYS 771 HA -0.24 0.21 0.91 -0.75 4.32 4.45 3h52D1 LYS 771 HB2 -0.39 -0.06 0.18 -0.04 1.87 1.56 3h52D1 LYS 771 HB3 -1.30 0.03 0.02 -0.04 1.79 0.50 3h52D1 LYS 771 HG2 -0.32 0.00 -0.07 -0.04 1.46 1.03 3h52D1 LYS 771 HG3 -0.24 0.07 -0.35 -0.04 1.46 0.89 3h52D1 LYS 771 HD2 -0.18 -0.02 0.05 -0.04 1.69 1.49 3h52D1 LYS 771 HD3 -0.24 -0.07 0.01 -0.04 1.68 1.34 3h52D1 LYS 771 HE2 -0.12 0.12 0.00 -0.04 2.99 2.96 3h52D1 LYS 771 HE3 -0.09 0.00 0.03 -0.04 2.99 2.90 3h52D1 LEU 772 H -0.03 0.58 0.30 -0.55 8.37 8.68 3h52D1 LEU 772 HA -0.08 -0.09 0.38 -0.75 4.35 3.81 3h52D1 LEU 772 HB2 0.01 0.17 0.20 -0.04 1.64 1.98 3h52D1 LEU 772 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.41 3h52D1 LEU 772 HG 0.03 -0.03 -0.13 -0.04 1.64 1.47 3h52D1 LEU 772 HD13 0.17 0.07 -0.06 -0.04 0.93 1.06 3h52D1 LEU 772 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 3h52D1 LEU 773 H -0.09 0.10 0.25 -0.55 8.37 8.09 3h52D1 LEU 773 HA 0.04 0.13 0.88 -0.75 4.35 4.64 3h52D1 LEU 773 HB2 -0.03 -0.07 0.06 -0.04 1.64 1.56 3h52D1 LEU 773 HB3 0.03 0.11 0.07 -0.04 1.64 1.81 3h52D1 LEU 773 HG -0.08 0.21 0.07 -0.04 1.64 1.80 3h52D1 LEU 773 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 3h52D1 LEU 773 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 3h52D1 PHE 774 H 0.14 0.16 0.17 -0.55 8.34 8.25 3h52D1 PHE 774 HA -0.14 0.12 0.73 -0.75 4.62 4.58 3h52D1 PHE 774 HB2 -0.14 0.07 0.11 -0.04 3.15 3.15 3h52D1 PHE 774 HB3 -0.54 -0.04 -0.07 -0.04 3.06 2.38 3h52D1 PHE 774 HD2 -0.09 0.02 0.03 -0.04 7.28 7.20 3h52D1 PHE 774 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 3h52D1 PHE 774 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 3h52D1 HIS 775 H 0.13 0.12 0.07 -0.55 8.41 8.19 3h52D1 HIS 775 HA 0.05 0.19 0.87 -0.75 4.63 4.98 3h52D1 HIS 775 HB2 -0.07 0.03 -0.00 -0.04 3.26 3.18 3h52D1 HIS 775 HB3 -0.01 -0.06 0.03 -0.04 3.20 3.11 3h52D1 HIS 775 HD2 -0.18 0.03 -0.22 -0.04 6.97 6.56 3h52D1 HIS 775 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.69 3h52D1 GLN 776 H 0.14 0.10 0.03 -0.55 8.47 8.19 3h52D1 GLN 776 HA 0.06 0.23 0.59 -0.75 4.36 4.49 3h52D1 GLN 776 HB2 0.03 0.03 0.03 -0.04 2.15 2.20 3h52D1 GLN 776 HB3 0.03 0.08 -0.23 -0.04 2.02 1.86 3h52D1 GLN 776 HG2 0.03 0.03 -0.03 -0.04 2.40 2.40 3h52D1 GLN 776 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 3h52D1 GLN 776 HE21 0.05 -0.00 0.01 -0.04 6.97 6.98 3h52D1 GLN 776 HE22 0.06 -0.00 0.02 -0.04 7.69 7.73