============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 6 1.000 9.176 -8.574 20.373 -99.200 -91.000 HIS 8 0.900 -0.449 -3.065 19.550 -99.200 -91.000 PHE 26 1.000 20.725 -0.746 15.556 -99.200 -91.000 PHE 30 1.000 14.558 -8.722 12.688 -99.200 -91.000 HIS 36 0.900 -1.810 -4.008 -1.278 -99.200 -91.000 HIS 56 0.900 26.428 -1.643 31.192 -99.200 -91.000 PHE 60 1.000 11.058 5.992 26.441 -99.200 -91.000 PHE 87 1.000 17.523 14.595 7.071 -99.200 -91.000 HIS 94 0.900 3.651 0.425 18.042 -99.200 -91.000 TYR 100 0.840 14.650 -10.583 18.806 -99.200 -91.000 TRP 108 1.040 20.346 -12.208 15.066 -99.200 -91.000 TRP6 108 1.020 22.137 -13.714 15.336 -99.200 -91.000 HIS 110 0.900 17.904 -16.736 5.105 -99.200 -91.000 TYR 111 0.840 22.273 -9.889 8.404 -99.200 -91.000 PHE 124 1.000 20.716 -11.973 24.902 -99.200 -91.000 PHE 125 1.000 17.227 -9.579 24.012 -99.200 -91.000 PHE 131 1.000 13.286 -6.761 22.830 -99.200 -91.000 PHE 136 1.000 13.022 4.398 11.541 -99.200 -91.000 PHE 138 1.000 13.650 -1.382 1.671 -99.200 -91.000 HIS 161 0.900 23.623 19.116 -5.879 -99.200 -91.000 PHE 176 1.000 20.148 16.079 11.699 -99.200 -91.000 HIS 178 0.900 23.305 10.976 10.882 -99.200 -91.000 HIS 182 0.900 27.334 3.794 10.203 -99.200 -91.000 TRP 183 1.040 30.632 2.455 4.404 -99.200 -91.000 TRP6 183 1.020 31.689 1.796 2.388 -99.200 -91.000 HIS 197 0.900 11.110 19.447 -7.626 -99.200 -91.000 TYR 198 0.840 17.739 21.836 -2.286 -99.200 -91.000 TYR 219 0.840 17.353 10.259 11.683 -99.200 -91.000 PHE 232 1.000 22.861 17.253 24.315 -99.200 -91.000 PHE 242 1.000 34.193 10.769 21.965 -99.200 -91.000 TYR 248 0.840 38.402 10.543 7.646 -99.200 -91.000 PHE 250 1.000 35.450 2.914 14.054 -99.200 -91.000 TYR 253 0.840 32.104 7.849 15.755 -99.200 -91.000 TRP 264 1.040 29.740 15.636 22.931 -99.200 -91.000 TRP6 264 1.020 30.326 14.940 20.742 -99.200 -91.000 TYR 267 0.840 23.766 24.288 14.318 -99.200 -91.000 HIS 268 0.900 30.566 23.571 18.135 -99.200 -91.000 TYR 270 0.840 34.628 21.610 10.112 -99.200 -91.000 TRP 275 1.040 29.655 12.319 10.905 -99.200 -91.000 TRP6 275 1.020 30.557 10.154 11.023 -99.200 -91.000 HIS 277 0.900 37.598 15.014 4.310 -99.200 -91.000 TYR 278 0.840 32.719 7.688 6.842 -99.200 -91.000 PHE 289 1.000 31.965 5.100 -8.807 -99.200 -91.000 PHE 308 1.000 32.269 17.977 -1.780 -99.200 -91.000 HIS 309 0.900 39.252 13.333 0.469 -99.200 -91.000 PHE 315 1.000 33.601 25.420 0.798 -99.200 -91.000 HIS 325 0.900 33.301 22.451 -3.338 -99.200 -91.000 PHE 328 1.000 27.530 19.933 -3.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dlzA1 LYS 470 HA -0.04 -0.09 0.15 -0.75 4.32 3.58 3dlzA1 GLY 471 H -0.06 0.06 0.11 -0.55 8.43 8.00 3dlzA1 GLY 471 HA2 -0.07 -0.10 0.33 -0.51 4.01 3.66 3dlzA1 GLY 471 HA3 -0.05 0.14 0.79 -0.51 4.01 4.38 3dlzA1 PRO 472 HA -0.05 0.15 0.45 -0.51 4.44 4.48 3dlzA1 PRO 472 HB2 -0.04 0.02 -0.19 -0.04 2.28 2.02 3dlzA1 PRO 472 HB3 -0.03 -0.06 -0.17 -0.04 2.02 1.72 3dlzA1 PRO 472 HG2 -0.03 0.03 -0.08 -0.04 2.03 1.91 3dlzA1 PRO 472 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 3dlzA1 PRO 472 HD2 -0.04 0.16 0.17 -0.04 3.68 3.93 3dlzA1 PRO 472 HD3 -0.05 0.03 0.16 -0.04 3.65 3.74 3dlzA1 VAL 473 H -0.09 0.56 0.43 -0.55 8.24 8.59 3dlzA1 VAL 473 HA -0.10 0.21 0.86 -0.75 4.13 4.35 3dlzA1 VAL 473 HB -0.28 -0.03 0.11 -0.04 2.12 1.88 3dlzA1 VAL 473 HG13 -0.39 0.02 -0.08 -0.04 0.97 0.48 3dlzA1 VAL 473 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.64 3dlzA1 PRO 474 HA -0.00 0.33 0.70 -0.51 4.44 4.96 3dlzA1 PRO 474 HB2 0.04 -0.18 0.02 -0.04 2.28 2.12 3dlzA1 PRO 474 HB3 0.03 0.12 0.16 -0.04 2.02 2.29 3dlzA1 PRO 474 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 3dlzA1 PRO 474 HG3 0.01 0.09 0.08 -0.04 2.03 2.18 3dlzA1 PRO 474 HD2 -0.05 0.12 0.25 -0.04 3.68 3.96 3dlzA1 PRO 474 HD3 -0.03 0.23 0.14 -0.04 3.65 3.95 3dlzA1 PHE 475 H 0.16 0.27 0.14 -0.55 8.34 8.37 3dlzA1 PHE 475 HA -0.09 0.08 0.32 -0.75 4.62 4.18 3dlzA1 PHE 475 HB2 -0.10 0.01 0.09 -0.04 3.15 3.10 3dlzA1 PHE 475 HB3 -0.16 0.02 -0.10 -0.04 3.06 2.78 3dlzA1 PHE 475 HD2 -0.18 -0.00 -0.10 -0.04 7.28 6.95 3dlzA1 PHE 475 HE2 -0.35 0.08 -0.28 -0.04 7.38 6.78 3dlzA1 PHE 475 HZ -1.72 -0.02 -0.21 -0.04 7.32 5.34 3dlzA1 SER 476 H 0.08 0.09 -0.25 -0.55 8.46 7.84 3dlzA1 SER 476 HA 0.01 0.21 0.10 -0.75 4.49 4.05 3dlzA1 SER 476 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 3dlzA1 SER 476 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 3dlzA1 HIS 477 H 0.08 0.31 -0.54 -0.55 8.41 7.72 3dlzA1 HIS 477 HA -0.06 0.05 0.49 -0.75 4.63 4.35 3dlzA1 HIS 477 HB2 -0.06 -0.06 0.05 -0.04 3.26 3.15 3dlzA1 HIS 477 HB3 -0.13 0.16 -0.01 -0.04 3.20 3.18 3dlzA1 HIS 477 HD2 -0.47 -0.02 -0.31 -0.04 6.97 6.14 3dlzA1 HIS 477 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3dlzA1 CYS 478 H -0.04 0.30 -0.19 -0.55 8.50 8.03 3dlzA1 CYS 478 HA -0.24 0.14 0.64 -0.75 4.58 4.36 3dlzA1 CYS 478 HB2 -0.09 0.04 -0.01 -0.04 2.97 2.87 3dlzA1 CYS 478 HB3 -0.10 -0.04 -0.11 -0.04 2.97 2.68 3dlzA1 LEU 479 H -0.03 0.47 -0.14 -0.55 8.37 8.12 3dlzA1 LEU 479 HA -0.05 0.18 0.77 -0.75 4.35 4.49 3dlzA1 LEU 479 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3dlzA1 LEU 479 HB3 -0.08 -0.06 -0.04 -0.04 1.64 1.42 3dlzA1 LEU 479 HG -0.02 -0.04 -0.50 -0.04 1.64 1.03 3dlzA1 LEU 479 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3dlzA1 LEU 479 HD23 -0.04 0.04 -0.20 -0.04 0.89 0.64 3dlzA1 PRO 480 HA -0.04 0.10 0.54 -0.51 4.44 4.53 3dlzA1 PRO 480 HB2 -0.04 -0.15 -0.03 -0.04 2.28 2.02 3dlzA1 PRO 480 HB3 -0.05 0.08 0.12 -0.04 2.02 2.13 3dlzA1 PRO 480 HG2 -0.05 -0.03 0.00 -0.04 2.03 1.90 3dlzA1 PRO 480 HG3 -0.09 0.16 -0.01 -0.04 2.03 2.05 3dlzA1 PRO 480 HD2 -0.06 0.05 0.01 -0.04 3.68 3.64 3dlzA1 PRO 480 HD3 -0.09 0.26 -0.60 -0.04 3.65 3.18 3dlzA1 THR 481 H -0.03 0.17 0.15 -0.55 8.28 8.02 3dlzA1 THR 481 HA -0.04 0.07 0.24 -0.75 4.39 3.91 3dlzA1 THR 481 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 3dlzA1 THR 481 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 3dlzA1 GLU 482 H -0.02 0.09 -0.14 -0.55 8.60 7.98 3dlzA1 GLU 482 HA -0.02 0.09 0.30 -0.75 4.29 3.91 3dlzA1 GLU 482 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3dlzA1 GLU 482 HB3 -0.01 0.01 0.03 -0.04 1.99 1.97 3dlzA1 GLU 482 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.10 3dlzA1 GLU 482 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3dlzA1 LYS 483 H -0.03 0.16 -0.18 -0.55 8.42 7.81 3dlzA1 LYS 483 HA -0.01 0.06 0.42 -0.75 4.32 4.03 3dlzA1 LYS 483 HB2 -0.03 0.00 0.09 -0.04 1.87 1.89 3dlzA1 LYS 483 HB3 -0.04 0.00 0.00 -0.04 1.79 1.71 3dlzA1 LYS 483 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.30 3dlzA1 LYS 483 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 3dlzA1 LYS 483 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 3dlzA1 LYS 483 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 3dlzA1 LYS 483 HE2 -0.02 -0.10 0.05 -0.04 2.99 2.87 3dlzA1 LYS 483 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3dlzA1 LEU 484 H -0.05 0.52 -0.32 -0.55 8.37 7.98 3dlzA1 LEU 484 HA -0.10 0.02 0.33 -0.75 4.35 3.85 3dlzA1 LEU 484 HB2 -0.08 0.19 -0.14 -0.04 1.64 1.56 3dlzA1 LEU 484 HB3 -0.07 0.07 -0.02 -0.04 1.64 1.59 3dlzA1 LEU 484 HG -0.12 -0.06 -0.18 -0.04 1.64 1.24 3dlzA1 LEU 484 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.58 3dlzA1 LEU 484 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 3dlzA1 GLN 485 H -0.04 0.55 -0.09 -0.55 8.47 8.35 3dlzA1 GLN 485 HA -0.03 -0.02 0.42 -0.75 4.36 3.98 3dlzA1 GLN 485 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 3dlzA1 GLN 485 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 3dlzA1 GLN 485 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.32 3dlzA1 GLN 485 HG3 -0.03 0.11 0.07 -0.04 2.39 2.51 3dlzA1 GLN 485 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3dlzA1 GLN 485 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 3dlzA1 ARG 486 H -0.02 0.26 -0.43 -0.55 8.46 7.72 3dlzA1 ARG 486 HA 0.00 0.09 0.63 -0.75 4.34 4.31 3dlzA1 ARG 486 HB2 -0.01 0.05 0.14 -0.04 1.90 2.05 3dlzA1 ARG 486 HB3 -0.00 -0.09 0.10 -0.04 1.80 1.78 3dlzA1 ARG 486 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 3dlzA1 ARG 486 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 3dlzA1 ARG 486 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 3dlzA1 ARG 486 HD3 -0.00 -0.08 -0.02 -0.04 3.22 3.07 3dlzA1 CYS 487 H -0.02 0.31 -0.35 -0.55 8.50 7.89 3dlzA1 CYS 487 HA 0.06 0.31 0.58 -0.75 4.58 4.78 3dlzA1 CYS 487 HB2 -0.09 0.13 0.09 -0.04 2.97 3.05 3dlzA1 CYS 487 HB3 -0.04 -0.13 -0.08 -0.04 2.97 2.67 3dlzA1 GLU 488 H 0.16 0.52 0.45 -0.55 8.60 9.19 3dlzA1 GLU 488 HA 0.19 0.09 0.70 -0.75 4.29 4.52 3dlzA1 GLU 488 HB2 0.09 -0.07 0.07 -0.04 2.09 2.14 3dlzA1 GLU 488 HB3 0.10 0.01 0.08 -0.04 1.99 2.14 3dlzA1 GLU 488 HG2 0.10 0.04 -0.08 -0.04 2.34 2.35 3dlzA1 GLU 488 HG3 0.07 0.23 -0.27 -0.04 2.34 2.32 3dlzA1 LYS 489 H 0.22 0.17 0.11 -0.55 8.42 8.37 3dlzA1 LYS 489 HA -0.18 0.09 0.83 -0.75 4.32 4.30 3dlzA1 LYS 489 HB2 -0.05 -0.05 -0.05 -0.04 1.87 1.68 3dlzA1 LYS 489 HB3 -0.06 0.03 0.12 -0.04 1.79 1.84 3dlzA1 LYS 489 HG2 -0.92 -0.03 -0.13 -0.04 1.46 0.34 3dlzA1 LYS 489 HG3 -0.80 0.10 0.18 -0.04 1.46 0.89 3dlzA1 LYS 489 HD2 -0.51 -0.06 0.01 -0.04 1.69 1.09 3dlzA1 LYS 489 HD3 -0.81 0.02 0.02 -0.04 1.68 0.87 3dlzA1 LYS 489 HE2 -2.18 0.01 -0.16 -0.04 2.99 0.62 3dlzA1 LYS 489 HE3 -0.76 0.14 -0.07 -0.04 2.99 2.26 3dlzA1 ILE 490 H -0.15 0.54 0.50 -0.55 8.25 8.59 3dlzA1 ILE 490 HA 0.12 0.24 1.05 -0.75 4.18 4.84 3dlzA1 ILE 490 HB 0.11 -0.03 0.11 -0.04 1.89 2.04 3dlzA1 ILE 490 HG12 0.07 -0.03 -0.25 -0.04 1.49 1.23 3dlzA1 ILE 490 HG13 0.04 -0.00 -0.29 -0.04 1.21 0.92 3dlzA1 ILE 490 HG23 0.09 0.03 -0.13 -0.04 0.93 0.88 3dlzA1 ILE 490 HD13 0.23 -0.01 -0.12 -0.04 0.88 0.94 3dlzA1 GLY 491 H -0.28 0.38 0.37 -0.55 8.43 8.35 3dlzA1 GLY 491 HA2 -0.07 0.11 0.42 -0.51 4.01 3.96 3dlzA1 GLY 491 HA3 -0.02 0.05 0.46 -0.51 4.01 3.98 3dlzA1 GLU 492 H -0.02 0.30 0.26 -0.55 8.60 8.60 3dlzA1 GLU 492 HA -0.19 0.14 0.85 -0.75 4.29 4.33 3dlzA1 GLU 492 HB2 -0.20 0.10 0.20 -0.04 2.09 2.14 3dlzA1 GLU 492 HB3 -0.33 0.05 -0.05 -0.04 1.99 1.62 3dlzA1 GLU 492 HG2 -0.13 0.00 -0.08 -0.04 2.34 2.09 3dlzA1 GLU 492 HG3 -0.06 -0.02 -0.19 -0.04 2.34 2.04 3dlzA1 GLY 493 H -0.69 0.80 0.37 -0.55 8.43 8.37 3dlzA1 GLY 493 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 3dlzA1 GLY 493 HA3 0.12 -0.01 0.45 -0.51 4.01 4.06 3dlzA1 VAL 494 H 0.04 0.15 0.16 -0.55 8.24 8.04 3dlzA1 VAL 494 HA -0.04 0.13 0.53 -0.75 4.13 4.00 3dlzA1 VAL 494 HB 0.03 0.10 0.06 -0.04 2.12 2.27 3dlzA1 VAL 494 HG13 0.02 0.03 0.08 -0.04 0.97 1.06 3dlzA1 VAL 494 HG23 0.08 -0.02 0.05 -0.04 0.95 1.03 3dlzA1 PHE 495 H 0.21 -0.01 -0.16 -0.55 8.34 7.82 3dlzA1 PHE 495 HA 0.06 0.08 0.37 -0.75 4.62 4.38 3dlzA1 PHE 495 HB2 0.06 0.02 -0.04 -0.04 3.15 3.14 3dlzA1 PHE 495 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 3dlzA1 PHE 495 HD2 0.07 -0.02 -0.31 -0.04 7.28 6.98 3dlzA1 PHE 495 HE2 0.05 0.06 -0.39 -0.04 7.38 7.05 3dlzA1 PHE 495 HZ -0.00 0.01 -0.40 -0.04 7.32 6.89 3dlzA1 GLY 496 H -0.95 0.28 -0.49 -0.55 8.43 6.73 3dlzA1 GLY 496 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 3dlzA1 GLY 496 HA3 0.09 0.29 0.85 -0.51 4.01 4.73 3dlzA1 GLU 497 H 0.22 0.53 0.32 -0.55 8.60 9.12 3dlzA1 GLU 497 HA -0.16 0.19 0.86 -0.75 4.29 4.42 3dlzA1 GLU 497 HB2 0.37 -0.01 0.07 -0.04 2.09 2.47 3dlzA1 GLU 497 HB3 -0.20 0.04 0.02 -0.04 1.99 1.81 3dlzA1 GLU 497 HG2 0.17 -0.11 -0.13 -0.04 2.34 2.23 3dlzA1 GLU 497 HG3 0.37 0.01 -0.03 -0.04 2.34 2.65 3dlzA1 VAL 498 H -0.32 0.62 0.40 -0.55 8.24 8.38 3dlzA1 VAL 498 HA 0.09 0.42 1.24 -0.75 4.13 5.13 3dlzA1 VAL 498 HB -0.01 -0.08 0.01 -0.04 2.12 2.00 3dlzA1 VAL 498 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 3dlzA1 VAL 498 HG23 0.25 -0.02 -0.31 -0.04 0.95 0.84 3dlzA1 PHE 499 H 0.24 0.69 0.41 -0.55 8.34 9.14 3dlzA1 PHE 499 HA 0.06 0.16 1.13 -0.75 4.62 5.22 3dlzA1 PHE 499 HB2 0.06 -0.02 0.02 -0.04 3.15 3.16 3dlzA1 PHE 499 HB3 0.04 0.08 -0.04 -0.04 3.06 3.09 3dlzA1 PHE 499 HD2 0.07 0.06 -0.28 -0.04 7.28 7.09 3dlzA1 PHE 499 HE2 0.18 -0.00 -0.12 -0.04 7.38 7.39 3dlzA1 PHE 499 HZ 0.40 0.00 -0.09 -0.04 7.32 7.59 3dlzA1 GLN 500 H 0.19 0.76 0.46 -0.55 8.47 9.33 3dlzA1 GLN 500 HA 0.14 0.33 1.17 -0.75 4.36 5.24 3dlzA1 GLN 500 HB2 0.10 -0.08 0.06 -0.04 2.15 2.19 3dlzA1 GLN 500 HB3 0.04 0.01 0.18 -0.04 2.02 2.22 3dlzA1 GLN 500 HG2 -0.11 0.05 -0.05 -0.04 2.40 2.25 3dlzA1 GLN 500 HG3 -0.13 0.06 0.13 -0.04 2.39 2.41 3dlzA1 GLN 500 HE21 -0.65 -0.03 -0.01 -0.04 6.97 6.25 3dlzA1 GLN 500 HE22 -0.49 0.02 0.02 -0.04 7.69 7.20 3dlzA1 THR 501 H 0.06 0.49 0.27 -0.55 8.28 8.55 3dlzA1 THR 501 HA 0.01 0.27 0.29 -0.75 4.39 4.22 3dlzA1 THR 501 HB 0.03 0.03 -0.19 -0.04 4.32 4.15 3dlzA1 THR 501 HG23 0.03 -0.01 -0.21 -0.04 1.22 1.00 3dlzA1 ILE 502 H 0.01 0.26 0.12 -0.55 8.25 8.09 3dlzA1 ILE 502 HA 0.01 0.30 0.78 -0.75 4.18 4.51 3dlzA1 ILE 502 HB 0.01 -0.02 0.02 -0.04 1.89 1.85 3dlzA1 ILE 502 HG12 -0.02 -0.02 -0.42 -0.04 1.49 0.99 3dlzA1 ILE 502 HG13 -0.01 0.00 -0.15 -0.04 1.21 1.00 3dlzA1 ILE 502 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 3dlzA1 ILE 502 HD13 -0.03 0.03 -0.27 -0.04 0.88 0.56 3dlzA1 ALA 503 H 0.03 0.83 0.16 -0.55 8.40 8.88 3dlzA1 ALA 503 HA 0.02 0.04 0.49 -0.75 4.34 4.14 3dlzA1 ALA 503 HB3 0.02 0.03 -0.03 -0.04 1.41 1.40 3dlzA1 ASP 504 H 0.01 0.13 0.06 -0.55 8.40 8.05 3dlzA1 ASP 504 HA -0.10 0.01 0.34 -0.75 4.63 4.12 3dlzA1 ASP 504 HB2 -0.01 0.13 -0.19 -0.04 2.71 2.60 3dlzA1 ASP 504 HB3 -0.08 0.03 0.17 -0.04 2.70 2.78 3dlzA1 HIS 505 H 0.19 0.01 -0.22 -0.55 8.41 7.85 3dlzA1 HIS 505 HA -0.00 -0.03 0.19 -0.75 4.63 4.03 3dlzA1 HIS 505 HB2 0.00 0.23 -0.19 -0.04 3.26 3.27 3dlzA1 HIS 505 HB3 0.00 -0.00 0.16 -0.04 3.20 3.31 3dlzA1 HIS 505 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 3dlzA1 HIS 505 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 3dlzA1 THR 506 H 0.07 0.14 -0.38 -0.55 8.28 7.56 3dlzA1 THR 506 HA 0.04 0.16 0.94 -0.75 4.39 4.77 3dlzA1 THR 506 HB 0.05 0.07 0.01 -0.04 4.32 4.41 3dlzA1 THR 506 HG23 0.07 0.03 0.04 -0.04 1.22 1.32 3dlzA1 PRO 507 HA -0.06 0.32 0.78 -0.51 4.44 4.97 3dlzA1 PRO 507 HB2 -0.28 -0.06 0.05 -0.04 2.28 1.95 3dlzA1 PRO 507 HB3 -0.45 0.06 0.14 -0.04 2.02 1.73 3dlzA1 PRO 507 HG2 -0.18 0.02 0.10 -0.04 2.03 1.93 3dlzA1 PRO 507 HG3 -0.17 0.04 0.09 -0.04 2.03 1.95 3dlzA1 PRO 507 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 3dlzA1 PRO 507 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 3dlzA1 VAL 508 H 0.03 0.58 0.34 -0.55 8.24 8.64 3dlzA1 VAL 508 HA 0.19 0.13 0.69 -0.75 4.13 4.38 3dlzA1 VAL 508 HB 0.11 0.07 -0.07 -0.04 2.12 2.19 3dlzA1 VAL 508 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 3dlzA1 VAL 508 HG23 0.06 -0.03 -0.37 -0.04 0.95 0.57 3dlzA1 ALA 509 H 0.23 0.74 0.16 -0.55 8.40 8.98 3dlzA1 ALA 509 HA 0.23 0.29 0.93 -0.75 4.34 5.03 3dlzA1 ALA 509 HB3 0.24 -0.01 -0.03 -0.04 1.41 1.57 3dlzA1 ILE 510 H 0.22 0.81 0.36 -0.55 8.25 9.09 3dlzA1 ILE 510 HA 0.16 0.29 1.07 -0.75 4.18 4.95 3dlzA1 ILE 510 HB 0.24 -0.09 0.08 -0.04 1.89 2.09 3dlzA1 ILE 510 HG12 0.14 -0.02 -0.40 -0.04 1.49 1.17 3dlzA1 ILE 510 HG13 0.08 0.00 -0.22 -0.04 1.21 1.03 3dlzA1 ILE 510 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.74 3dlzA1 ILE 510 HD13 0.07 0.02 -0.22 -0.04 0.88 0.71 3dlzA1 LYS 511 H 0.21 0.75 0.33 -0.55 8.42 9.15 3dlzA1 LYS 511 HA 0.27 0.23 0.88 -0.75 4.32 4.95 3dlzA1 LYS 511 HB2 0.29 -0.01 -0.00 -0.04 1.87 2.11 3dlzA1 LYS 511 HB3 0.27 -0.05 0.17 -0.04 1.79 2.14 3dlzA1 LYS 511 HG2 0.17 0.01 -0.25 -0.04 1.46 1.35 3dlzA1 LYS 511 HG3 0.20 0.02 -0.15 -0.04 1.46 1.49 3dlzA1 LYS 511 HD2 -0.12 0.00 -0.10 -0.04 1.69 1.43 3dlzA1 LYS 511 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.56 3dlzA1 LYS 511 HE2 -0.83 0.02 -0.19 -0.04 2.99 1.95 3dlzA1 LYS 511 HE3 -1.43 0.01 -0.19 -0.04 2.99 1.35 3dlzA1 ILE 512 H 0.33 0.73 0.33 -0.55 8.25 9.08 3dlzA1 ILE 512 HA 0.20 0.25 0.96 -0.75 4.18 4.84 3dlzA1 ILE 512 HB 0.37 -0.04 0.14 -0.04 1.89 2.32 3dlzA1 ILE 512 HG12 0.12 0.02 -0.22 -0.04 1.49 1.37 3dlzA1 ILE 512 HG13 0.30 0.01 -0.43 -0.04 1.21 1.04 3dlzA1 ILE 512 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 3dlzA1 ILE 512 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 3dlzA1 ILE 513 H 0.26 0.69 0.27 -0.55 8.25 8.92 3dlzA1 ILE 513 HA 0.31 0.29 1.01 -0.75 4.18 5.03 3dlzA1 ILE 513 HB 0.16 -0.08 0.15 -0.04 1.89 2.08 3dlzA1 ILE 513 HG12 0.40 0.02 -0.19 -0.04 1.49 1.68 3dlzA1 ILE 513 HG13 0.32 -0.10 -0.51 -0.04 1.21 0.87 3dlzA1 ILE 513 HG23 0.16 0.08 -0.08 -0.04 0.93 1.05 3dlzA1 ILE 513 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.76 3dlzA1 ALA 514 H 0.23 0.22 0.23 -0.55 8.40 8.53 3dlzA1 ALA 514 HA -0.48 0.20 0.71 -0.75 4.34 4.02 3dlzA1 ALA 514 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.47 3dlzA1 ILE 515 H -0.19 0.68 0.30 -0.55 8.25 8.48 3dlzA1 ILE 515 HA 0.02 0.19 0.85 -0.75 4.18 4.49 3dlzA1 ILE 515 HB 0.05 -0.05 -0.14 -0.04 1.89 1.71 3dlzA1 ILE 515 HG12 0.03 -0.01 -0.28 -0.04 1.49 1.18 3dlzA1 ILE 515 HG13 0.01 -0.00 -0.23 -0.04 1.21 0.95 3dlzA1 ILE 515 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.64 3dlzA1 ILE 515 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.85 3dlzA1 GLU 516 H 0.03 0.72 0.14 -0.55 8.60 8.95 3dlzA1 GLU 516 HA 0.03 -0.02 0.31 -0.75 4.29 3.86 3dlzA1 GLU 516 HB2 0.00 0.23 -0.37 -0.04 2.09 1.91 3dlzA1 GLU 516 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 3dlzA1 GLU 516 HG2 0.08 -0.07 -0.11 -0.04 2.34 2.19 3dlzA1 GLU 516 HG3 0.05 0.07 -0.05 -0.04 2.34 2.37 3dlzA1 GLY 517 H 0.03 0.06 -0.44 -0.55 8.43 7.53 3dlzA1 GLY 517 HA2 0.03 0.16 0.61 -0.51 4.01 4.30 3dlzA1 GLY 517 HA3 0.06 -0.02 0.27 -0.51 4.01 3.81 3dlzA1 PRO 518 HA 0.05 0.14 0.54 -0.51 4.44 4.66 3dlzA1 PRO 518 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 3dlzA1 PRO 518 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3dlzA1 PRO 518 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3dlzA1 PRO 518 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3dlzA1 PRO 518 HD2 0.05 0.02 0.20 -0.04 3.68 3.92 3dlzA1 PRO 518 HD3 0.03 0.18 0.26 -0.04 3.65 4.08 3dlzA1 ASP 519 H 0.07 0.02 -0.23 -0.55 8.40 7.71 3dlzA1 ASP 519 HA 0.00 0.05 0.36 -0.75 4.63 4.29 3dlzA1 ASP 519 HB2 0.09 -0.03 -0.07 -0.04 2.71 2.67 3dlzA1 ASP 519 HB3 -0.07 0.08 -0.01 -0.04 2.70 2.66 3dlzA1 LEU 520 H -0.06 0.09 0.13 -0.55 8.37 7.99 3dlzA1 LEU 520 HA -0.05 0.18 0.50 -0.75 4.35 4.22 3dlzA1 LEU 520 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 3dlzA1 LEU 520 HB3 -0.14 -0.08 -0.24 -0.04 1.64 1.15 3dlzA1 LEU 520 HG -0.16 0.02 -0.05 -0.04 1.64 1.42 3dlzA1 LEU 520 HD13 -0.19 0.02 -0.10 -0.04 0.93 0.61 3dlzA1 LEU 520 HD23 -0.68 -0.01 -0.44 -0.04 0.89 -0.29 3dlzA1 VAL 521 H -0.00 0.85 0.21 -0.55 8.24 8.75 3dlzA1 VAL 521 HA 0.00 0.07 0.86 -0.75 4.13 4.31 3dlzA1 VAL 521 HB 0.15 0.09 0.07 -0.04 2.12 2.39 3dlzA1 VAL 521 HG13 0.28 0.00 -0.12 -0.04 0.97 1.09 3dlzA1 VAL 521 HG23 0.34 0.03 -0.22 -0.04 0.95 1.06 3dlzA1 ASN 522 H 0.02 0.13 0.15 -0.55 8.53 8.28 3dlzA1 ASN 522 HA 0.01 -0.00 0.36 -0.75 4.76 4.38 3dlzA1 ASN 522 HB2 0.03 0.22 0.27 -0.04 2.88 3.35 3dlzA1 ASN 522 HB3 0.02 0.00 0.24 -0.04 2.79 3.01 3dlzA1 ASN 522 HD21 0.06 -0.06 -0.00 -0.04 7.03 6.98 3dlzA1 ASN 522 HD22 -0.02 0.27 0.13 -0.04 7.74 8.08 3dlzA1 GLY 523 H -0.06 0.03 -0.44 -0.55 8.43 7.41 3dlzA1 GLY 523 HA2 -0.08 -0.01 0.20 -0.51 4.01 3.61 3dlzA1 GLY 523 HA3 -0.05 0.14 0.48 -0.51 4.01 4.07 3dlzA1 SER 524 H -0.04 0.54 -0.36 -0.55 8.46 8.05 3dlzA1 SER 524 HA -0.12 0.12 0.91 -0.75 4.49 4.65 3dlzA1 SER 524 HB2 0.01 0.11 -0.02 -0.04 3.95 4.00 3dlzA1 SER 524 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 3dlzA1 HIS 525 H -0.12 0.08 0.12 -0.55 8.41 7.94 3dlzA1 HIS 525 HA 0.01 0.07 0.52 -0.75 4.63 4.48 3dlzA1 HIS 525 HB2 0.00 -0.06 0.05 -0.04 3.26 3.21 3dlzA1 HIS 525 HB3 0.01 0.14 0.03 -0.04 3.20 3.34 3dlzA1 HIS 525 HD2 -0.00 -0.03 0.05 -0.04 6.97 6.93 3dlzA1 HIS 525 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 3dlzA1 GLN 526 H 0.13 0.22 0.12 -0.55 8.47 8.40 3dlzA1 GLN 526 HA 0.09 0.12 0.60 -0.75 4.36 4.42 3dlzA1 GLN 526 HB2 0.07 -0.01 0.02 -0.04 2.15 2.19 3dlzA1 GLN 526 HB3 0.07 0.06 -0.07 -0.04 2.02 2.03 3dlzA1 GLN 526 HG2 0.15 0.02 -0.01 -0.04 2.40 2.51 3dlzA1 GLN 526 HG3 0.12 0.24 0.06 -0.04 2.39 2.78 3dlzA1 GLN 526 HE21 0.26 -0.09 -0.05 -0.04 6.97 7.05 3dlzA1 GLN 526 HE22 0.25 0.14 -0.13 -0.04 7.69 7.91 3dlzA1 LYS 527 H 0.06 0.21 0.20 -0.55 8.42 8.34 3dlzA1 LYS 527 HA 0.03 0.06 0.56 -0.75 4.32 4.21 3dlzA1 LYS 527 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 3dlzA1 LYS 527 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 3dlzA1 LYS 527 HG2 0.02 0.00 -0.00 -0.04 1.46 1.43 3dlzA1 LYS 527 HG3 0.05 0.05 0.06 -0.04 1.46 1.58 3dlzA1 LYS 527 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3dlzA1 LYS 527 HD3 -0.01 0.00 -0.16 -0.04 1.68 1.47 3dlzA1 LYS 527 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.97 3dlzA1 LYS 527 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 3dlzA1 THR 528 H 0.01 0.09 0.20 -0.55 8.28 8.02 3dlzA1 THR 528 HA 0.05 0.18 0.79 -0.75 4.39 4.65 3dlzA1 THR 528 HB 0.05 0.02 0.20 -0.04 4.32 4.55 3dlzA1 THR 528 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 3dlzA1 PHE 529 H 0.18 0.24 0.12 -0.55 8.34 8.33 3dlzA1 PHE 529 HA -0.00 0.12 0.42 -0.75 4.62 4.41 3dlzA1 PHE 529 HB2 -0.01 0.06 0.09 -0.04 3.15 3.25 3dlzA1 PHE 529 HB3 -0.01 0.01 0.06 -0.04 3.06 3.08 3dlzA1 PHE 529 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.08 3dlzA1 PHE 529 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 3dlzA1 PHE 529 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 3dlzA1 GLU 530 H 0.11 0.06 -0.19 -0.55 8.60 8.04 3dlzA1 GLU 530 HA 0.06 0.14 0.42 -0.75 4.29 4.16 3dlzA1 GLU 530 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 3dlzA1 GLU 530 HB3 0.01 0.09 0.04 -0.04 1.99 2.08 3dlzA1 GLU 530 HG2 0.10 -0.08 0.05 -0.04 2.34 2.36 3dlzA1 GLU 530 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 3dlzA1 GLU 531 H -0.02 0.00 -0.22 -0.55 8.60 7.82 3dlzA1 GLU 531 HA -0.07 0.15 0.59 -0.75 4.29 4.21 3dlzA1 GLU 531 HB2 -0.02 -0.10 0.19 -0.04 2.09 2.11 3dlzA1 GLU 531 HB3 -0.04 0.06 0.06 -0.04 1.99 2.04 3dlzA1 GLU 531 HG2 -0.03 0.07 0.06 -0.04 2.34 2.40 3dlzA1 GLU 531 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 3dlzA1 ILE 532 H -0.15 0.29 -0.32 -0.55 8.25 7.52 3dlzA1 ILE 532 HA -0.10 0.10 0.62 -0.75 4.18 4.05 3dlzA1 ILE 532 HB -0.11 0.02 -0.01 -0.04 1.89 1.75 3dlzA1 ILE 532 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 3dlzA1 ILE 532 HG13 -0.12 -0.08 -0.00 -0.04 1.21 0.97 3dlzA1 ILE 532 HG23 -0.53 0.01 -0.07 -0.04 0.93 0.30 3dlzA1 ILE 532 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.82 3dlzA1 LEU 533 H -0.27 0.36 -0.17 -0.55 8.37 7.74 3dlzA1 LEU 533 HA -0.33 -0.03 0.33 -0.75 4.35 3.57 3dlzA1 LEU 533 HB2 -0.23 0.10 0.12 -0.04 1.64 1.59 3dlzA1 LEU 533 HB3 -0.08 0.14 0.08 -0.04 1.64 1.74 3dlzA1 LEU 533 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 3dlzA1 LEU 533 HD13 0.10 -0.02 0.01 -0.04 0.93 0.97 3dlzA1 LEU 533 HD23 0.12 0.00 -0.03 -0.04 0.89 0.95 3dlzA1 PRO 534 HA -0.01 0.01 0.42 -0.51 4.44 4.35 3dlzA1 PRO 534 HB2 -0.03 0.10 -0.13 -0.04 2.28 2.18 3dlzA1 PRO 534 HB3 -0.01 -0.01 -0.14 -0.04 2.02 1.81 3dlzA1 PRO 534 HG2 -0.11 0.09 -0.01 -0.04 2.03 1.97 3dlzA1 PRO 534 HG3 -0.09 0.00 0.04 -0.04 2.03 1.94 3dlzA1 PRO 534 HD2 -0.10 0.22 -0.47 -0.04 3.68 3.30 3dlzA1 PRO 534 HD3 -0.09 0.21 0.02 -0.04 3.65 3.75 3dlzA1 GLU 535 H -0.04 0.29 -0.29 -0.55 8.60 8.01 3dlzA1 GLU 535 HA 0.07 0.13 0.18 -0.75 4.29 3.92 3dlzA1 GLU 535 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 3dlzA1 GLU 535 HB3 -0.03 0.16 0.05 -0.04 1.99 2.12 3dlzA1 GLU 535 HG2 0.06 0.05 -0.31 -0.04 2.34 2.10 3dlzA1 GLU 535 HG3 0.06 -0.19 -0.15 -0.04 2.34 2.02 3dlzA1 ILE 536 H -0.06 0.41 -0.27 -0.55 8.25 7.78 3dlzA1 ILE 536 HA 0.01 0.00 0.34 -0.75 4.18 3.78 3dlzA1 ILE 536 HB -0.08 0.12 0.12 -0.04 1.89 2.00 3dlzA1 ILE 536 HG12 -0.06 -0.05 -0.07 -0.04 1.49 1.27 3dlzA1 ILE 536 HG13 -0.14 0.20 -0.05 -0.04 1.21 1.18 3dlzA1 ILE 536 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3dlzA1 ILE 536 HD13 -0.21 -0.02 -0.11 -0.04 0.88 0.50 3dlzA1 ILE 537 H -0.02 0.68 -0.01 -0.55 8.25 8.35 3dlzA1 ILE 537 HA 0.00 0.01 0.39 -0.75 4.18 3.83 3dlzA1 ILE 537 HB 0.00 0.10 0.10 -0.04 1.89 2.05 3dlzA1 ILE 537 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.42 3dlzA1 ILE 537 HG13 -0.00 0.06 0.04 -0.04 1.21 1.27 3dlzA1 ILE 537 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 3dlzA1 ILE 537 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3dlzA1 ILE 538 H 0.03 0.59 -0.24 -0.55 8.25 8.08 3dlzA1 ILE 538 HA -0.06 0.01 0.27 -0.75 4.18 3.65 3dlzA1 ILE 538 HB 0.07 0.09 0.04 -0.04 1.89 2.05 3dlzA1 ILE 538 HG12 0.04 -0.06 -0.14 -0.04 1.49 1.29 3dlzA1 ILE 538 HG13 0.04 0.07 -0.05 -0.04 1.21 1.23 3dlzA1 ILE 538 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.57 3dlzA1 ILE 538 HD13 0.10 0.01 -0.38 -0.04 0.88 0.57 3dlzA1 SER 539 H 0.13 0.60 -0.16 -0.55 8.46 8.48 3dlzA1 SER 539 HA 0.29 -0.04 0.40 -0.75 4.49 4.39 3dlzA1 SER 539 HB2 0.14 0.17 0.15 -0.04 3.95 4.37 3dlzA1 SER 539 HB3 0.32 -0.06 -0.03 -0.04 3.93 4.12 3dlzA1 LYS 540 H 0.02 0.48 -0.27 -0.55 8.42 8.10 3dlzA1 LYS 540 HA 0.01 0.02 0.47 -0.75 4.32 4.07 3dlzA1 LYS 540 HB2 -0.01 0.17 0.16 -0.04 1.87 2.16 3dlzA1 LYS 540 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.67 3dlzA1 LYS 540 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.35 3dlzA1 LYS 540 HG3 -0.01 0.11 0.00 -0.04 1.46 1.53 3dlzA1 LYS 540 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 3dlzA1 LYS 540 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3dlzA1 LYS 540 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.87 3dlzA1 LYS 540 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 3dlzA1 GLU 541 H -0.06 0.57 -0.02 -0.55 8.60 8.54 3dlzA1 GLU 541 HA -0.07 0.02 0.44 -0.75 4.29 3.93 3dlzA1 GLU 541 HB2 -0.13 0.06 0.14 -0.04 2.09 2.11 3dlzA1 GLU 541 HB3 -0.13 -0.03 -0.05 -0.04 1.99 1.74 3dlzA1 GLU 541 HG2 -0.04 0.17 0.03 -0.04 2.34 2.46 3dlzA1 GLU 541 HG3 -0.05 -0.02 -0.07 -0.04 2.34 2.16 3dlzA1 LEU 542 H -0.24 0.75 -0.05 -0.55 8.37 8.28 3dlzA1 LEU 542 HA -0.44 0.01 0.37 -0.75 4.35 3.53 3dlzA1 LEU 542 HB2 -0.50 0.10 0.07 -0.04 1.64 1.27 3dlzA1 LEU 542 HB3 -0.68 -0.08 0.02 -0.04 1.64 0.85 3dlzA1 LEU 542 HG -0.71 0.08 0.00 -0.04 1.64 0.98 3dlzA1 LEU 542 HD13 -1.57 -0.02 -0.15 -0.04 0.93 -0.85 3dlzA1 LEU 542 HD23 -1.62 -0.02 -0.07 -0.04 0.89 -0.86 3dlzA1 SER 543 H -0.04 0.35 -0.42 -0.55 8.46 7.80 3dlzA1 SER 543 HA 0.06 0.05 0.43 -0.75 4.49 4.27 3dlzA1 SER 543 HB2 0.08 0.23 0.28 -0.04 3.95 4.50 3dlzA1 SER 543 HB3 0.02 0.15 0.20 -0.04 3.93 4.25 3dlzA1 LEU 544 H -0.05 0.42 -0.29 -0.55 8.37 7.91 3dlzA1 LEU 544 HA -0.01 0.05 0.55 -0.75 4.35 4.19 3dlzA1 LEU 544 HB2 -0.05 0.23 0.17 -0.04 1.64 1.95 3dlzA1 LEU 544 HB3 -0.02 -0.12 0.10 -0.04 1.64 1.56 3dlzA1 LEU 544 HG -0.03 0.25 0.12 -0.04 1.64 1.95 3dlzA1 LEU 544 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.86 3dlzA1 LEU 544 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 3dlzA1 LEU 545 H -0.06 0.45 -0.30 -0.55 8.37 7.91 3dlzA1 LEU 545 HA -0.02 0.02 0.31 -0.75 4.35 3.91 3dlzA1 LEU 545 HB2 -0.01 0.21 0.12 -0.04 1.64 1.92 3dlzA1 LEU 545 HB3 0.04 -0.14 0.05 -0.04 1.64 1.55 3dlzA1 LEU 545 HG -0.19 0.09 0.06 -0.04 1.64 1.55 3dlzA1 LEU 545 HD13 -0.34 -0.03 -0.06 -0.04 0.93 0.47 3dlzA1 LEU 545 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 3dlzA1 SER 546 H 0.03 0.24 -0.40 -0.55 8.46 7.78 3dlzA1 SER 546 HA 0.05 0.07 0.43 -0.75 4.49 4.28 3dlzA1 SER 546 HB2 0.04 -0.06 0.07 -0.04 3.95 3.95 3dlzA1 SER 546 HB3 0.05 -0.00 0.10 -0.04 3.93 4.04 3dlzA1 GLY 547 H 0.01 0.42 -0.15 -0.55 8.43 8.16 3dlzA1 GLY 547 HA2 0.01 0.16 0.80 -0.51 4.01 4.47 3dlzA1 GLY 547 HA3 0.01 -0.05 0.23 -0.51 4.01 3.68 3dlzA1 GLU 548 H 0.01 0.15 0.04 -0.55 8.60 8.25 3dlzA1 GLU 548 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 3dlzA1 GLU 548 HB2 0.00 0.27 0.17 -0.04 2.09 2.49 3dlzA1 GLU 548 HB3 -0.00 -0.19 0.03 -0.04 1.99 1.79 3dlzA1 GLU 548 HG2 -0.02 0.16 -0.12 -0.04 2.34 2.33 3dlzA1 GLU 548 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 3dlzA1 VAL 549 H 0.00 0.02 0.15 -0.55 8.24 7.87 3dlzA1 VAL 549 HA 0.01 0.24 0.24 -0.75 4.13 3.86 3dlzA1 VAL 549 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 3dlzA1 VAL 549 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 3dlzA1 VAL 549 HG23 0.00 0.02 0.02 -0.04 0.95 0.94 3dlzA1 CYS 550 H 0.01 0.05 0.04 -0.55 8.50 8.05 3dlzA1 CYS 550 HA 0.02 0.10 0.35 -0.75 4.58 4.29 3dlzA1 CYS 550 HB2 0.01 0.00 0.08 -0.04 2.97 3.02 3dlzA1 CYS 550 HB3 0.01 0.03 0.06 -0.04 2.97 3.04 3dlzA1 ASN 551 H 0.02 0.15 -0.31 -0.55 8.53 7.84 3dlzA1 ASN 551 HA 0.07 0.31 0.81 -0.75 4.76 5.19 3dlzA1 ASN 551 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 3dlzA1 ASN 551 HB3 0.04 0.10 0.08 -0.04 2.79 2.97 3dlzA1 ASN 551 HD21 0.04 0.03 -0.14 -0.04 7.03 6.92 3dlzA1 ASN 551 HD22 0.02 0.03 -0.15 -0.04 7.74 7.59 3dlzA1 ARG 552 H 0.10 0.51 0.25 -0.55 8.46 8.76 3dlzA1 ARG 552 HA 0.05 0.36 0.94 -0.75 4.34 4.95 3dlzA1 ARG 552 HB2 0.03 0.44 -0.28 -0.04 1.90 2.05 3dlzA1 ARG 552 HB3 0.05 -0.17 -0.06 -0.04 1.80 1.58 3dlzA1 ARG 552 HG2 0.06 -0.15 -0.30 -0.04 1.67 1.24 3dlzA1 ARG 552 HG3 0.04 0.13 -0.19 -0.04 1.67 1.61 3dlzA1 ARG 552 HD2 0.02 -0.13 -0.15 -0.04 3.22 2.91 3dlzA1 ARG 552 HD3 0.02 -0.00 -0.09 -0.04 3.22 3.10 3dlzA1 THR 553 H 0.08 0.62 0.14 -0.55 8.28 8.57 3dlzA1 THR 553 HA 0.11 0.17 0.53 -0.75 4.39 4.46 3dlzA1 THR 553 HB 0.11 0.14 -0.02 -0.04 4.32 4.51 3dlzA1 THR 553 HG23 0.23 -0.00 -0.13 -0.04 1.22 1.28 3dlzA1 GLU 554 H 0.06 0.25 0.16 -0.55 8.60 8.52 3dlzA1 GLU 554 HA 0.06 0.17 0.79 -0.75 4.29 4.55 3dlzA1 GLU 554 HB2 0.03 0.00 0.12 -0.04 2.09 2.21 3dlzA1 GLU 554 HB3 0.03 0.03 0.17 -0.04 1.99 2.18 3dlzA1 GLU 554 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 3dlzA1 GLU 554 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 3dlzA1 GLY 555 H -0.00 0.01 -0.26 -0.55 8.43 7.63 3dlzA1 GLY 555 HA2 -0.13 0.35 0.28 -0.51 4.01 4.00 3dlzA1 GLY 555 HA3 -0.25 -0.07 0.29 -0.51 4.01 3.47 3dlzA1 PHE 556 H 0.12 0.04 -0.52 -0.55 8.34 7.42 3dlzA1 PHE 556 HA 0.05 0.18 0.73 -0.75 4.62 4.83 3dlzA1 PHE 556 HB2 -0.04 0.11 -0.02 -0.04 3.15 3.16 3dlzA1 PHE 556 HB3 0.03 -0.07 0.10 -0.04 3.06 3.09 3dlzA1 PHE 556 HD2 -0.01 0.06 -0.11 -0.04 7.28 7.17 3dlzA1 PHE 556 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.21 3dlzA1 PHE 556 HZ -0.08 -0.05 -0.28 -0.04 7.32 6.87 3dlzA1 ILE 557 H 0.33 0.16 0.05 -0.55 8.25 8.25 3dlzA1 ILE 557 HA 0.08 0.17 0.71 -0.75 4.18 4.39 3dlzA1 ILE 557 HB -0.03 0.05 -0.29 -0.04 1.89 1.58 3dlzA1 ILE 557 HG12 -0.14 -0.05 -0.09 -0.04 1.49 1.17 3dlzA1 ILE 557 HG13 0.09 0.03 0.02 -0.04 1.21 1.30 3dlzA1 ILE 557 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 3dlzA1 ILE 557 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 3dlzA1 GLY 558 H 0.11 0.15 0.07 -0.55 8.43 8.22 3dlzA1 GLY 558 HA2 0.12 0.12 0.71 -0.51 4.01 4.45 3dlzA1 GLY 558 HA3 0.11 0.03 0.32 -0.51 4.01 3.96 3dlzA1 LEU 559 H 0.10 0.22 0.19 -0.55 8.37 8.35 3dlzA1 LEU 559 HA 0.02 0.14 1.04 -0.75 4.35 4.79 3dlzA1 LEU 559 HB2 0.11 0.03 -0.06 -0.04 1.64 1.68 3dlzA1 LEU 559 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 3dlzA1 LEU 559 HG -0.13 -0.02 -0.39 -0.04 1.64 1.06 3dlzA1 LEU 559 HD13 -0.57 0.03 -0.08 -0.04 0.93 0.26 3dlzA1 LEU 559 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 3dlzA1 ASN 560 H -0.06 0.67 0.34 -0.55 8.53 8.92 3dlzA1 ASN 560 HA 0.01 0.09 0.52 -0.75 4.76 4.61 3dlzA1 ASN 560 HB2 -0.00 0.11 -0.00 -0.04 2.88 2.94 3dlzA1 ASN 560 HB3 0.02 -0.02 -0.07 -0.04 2.79 2.67 3dlzA1 ASN 560 HD21 0.07 0.02 -0.19 -0.04 7.03 6.88 3dlzA1 ASN 560 HD22 0.05 -0.00 -0.23 -0.04 7.74 7.52 3dlzA1 SER 561 H -0.10 0.35 0.24 -0.55 8.46 8.40 3dlzA1 SER 561 HA -0.08 0.11 0.51 -0.75 4.49 4.27 3dlzA1 SER 561 HB2 -0.05 0.04 0.04 -0.04 3.95 3.93 3dlzA1 SER 561 HB3 0.04 0.14 -0.26 -0.04 3.93 3.81 3dlzA1 VAL 562 H -0.21 0.29 0.18 -0.55 8.24 7.95 3dlzA1 VAL 562 HA -0.07 0.30 0.86 -0.75 4.13 4.46 3dlzA1 VAL 562 HB -0.10 0.00 0.01 -0.04 2.12 2.00 3dlzA1 VAL 562 HG13 -0.07 -0.00 -0.02 -0.04 0.97 0.83 3dlzA1 VAL 562 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 3dlzA1 HIS 563 H 0.06 0.58 0.30 -0.55 8.41 8.80 3dlzA1 HIS 563 HA -0.01 0.16 0.72 -0.75 4.63 4.75 3dlzA1 HIS 563 HB2 -0.02 -0.04 -0.02 -0.04 3.26 3.14 3dlzA1 HIS 563 HB3 -0.04 0.05 -0.10 -0.04 3.20 3.07 3dlzA1 HIS 563 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 3dlzA1 HIS 563 HE1 0.02 -0.00 -0.13 -0.04 7.75 7.59 3dlzA1 CYS 564 H 0.05 0.23 0.13 -0.55 8.50 8.37 3dlzA1 CYS 564 HA 0.07 0.30 1.04 -0.75 4.58 5.23 3dlzA1 CYS 564 HB2 0.08 -0.04 0.08 -0.04 2.97 3.04 3dlzA1 CYS 564 HB3 -0.00 0.01 0.12 -0.04 2.97 3.06 3dlzA1 VAL 565 H -0.01 0.63 0.27 -0.55 8.24 8.58 3dlzA1 VAL 565 HA -0.14 0.36 0.90 -0.75 4.13 4.50 3dlzA1 VAL 565 HB -0.44 -0.05 -0.06 -0.04 2.12 1.53 3dlzA1 VAL 565 HG13 -0.97 0.00 -0.27 -0.04 0.97 -0.30 3dlzA1 VAL 565 HG23 -0.21 -0.01 -0.29 -0.04 0.95 0.40 3dlzA1 GLN 566 H -0.09 0.52 0.21 -0.55 8.47 8.57 3dlzA1 GLN 566 HA 0.06 0.42 0.89 -0.75 4.36 4.97 3dlzA1 GLN 566 HB2 -0.01 -0.06 -0.15 -0.04 2.15 1.89 3dlzA1 GLN 566 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.88 3dlzA1 GLN 566 HG2 0.05 0.12 -0.17 -0.04 2.40 2.35 3dlzA1 GLN 566 HG3 0.02 0.12 -0.37 -0.04 2.39 2.12 3dlzA1 GLN 566 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.84 3dlzA1 GLN 566 HE22 0.01 0.35 0.01 -0.04 7.69 8.02 3dlzA1 GLY 567 H 0.24 0.64 0.12 -0.55 8.43 8.88 3dlzA1 GLY 567 HA2 0.16 0.15 0.33 -0.51 4.01 4.14 3dlzA1 GLY 567 HA3 0.27 0.01 0.72 -0.51 4.01 4.50 3dlzA1 SER 568 H 0.15 0.02 0.02 -0.55 8.46 8.10 3dlzA1 SER 568 HA 0.29 0.11 0.42 -0.75 4.49 4.55 3dlzA1 SER 568 HB2 0.10 0.07 0.04 -0.04 3.95 4.12 3dlzA1 SER 568 HB3 0.11 -0.07 -0.10 -0.04 3.93 3.83 3dlzA1 TYR 569 H 0.24 0.12 0.05 -0.55 8.29 8.15 3dlzA1 TYR 569 HA -0.61 0.10 0.32 -0.75 4.56 3.61 3dlzA1 TYR 569 HB2 0.01 0.05 0.18 -0.04 3.06 3.27 3dlzA1 TYR 569 HB3 -0.16 -0.03 -0.07 -0.04 2.98 2.67 3dlzA1 TYR 569 HD2 -0.25 -0.03 -0.14 -0.04 7.15 6.69 3dlzA1 TYR 569 HE2 -0.06 0.00 -0.13 -0.04 6.85 6.61 3dlzA1 PRO 570 HA -0.24 0.16 0.47 -0.51 4.44 4.32 3dlzA1 PRO 570 HB2 -0.42 -0.19 0.03 -0.04 2.28 1.66 3dlzA1 PRO 570 HB3 -0.30 0.06 0.06 -0.04 2.02 1.80 3dlzA1 PRO 570 HG2 -0.92 0.06 0.01 -0.04 2.03 1.14 3dlzA1 PRO 570 HG3 -0.89 0.05 0.04 -0.04 2.03 1.18 3dlzA1 PRO 570 HD2 -1.52 0.04 0.13 -0.04 3.68 2.28 3dlzA1 PRO 570 HD3 -2.42 0.24 0.15 -0.04 3.65 1.59 3dlzA1 PRO 571 HA -0.02 0.09 0.31 -0.51 4.44 4.31 3dlzA1 PRO 571 HB2 -0.04 0.01 0.05 -0.04 2.28 2.26 3dlzA1 PRO 571 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3dlzA1 PRO 571 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 3dlzA1 PRO 571 HG3 -0.03 0.10 0.09 -0.04 2.03 2.14 3dlzA1 PRO 571 HD2 -0.09 0.06 0.20 -0.04 3.68 3.81 3dlzA1 PRO 571 HD3 -0.08 0.24 0.21 -0.04 3.65 3.98 3dlzA1 LEU 572 H -0.09 0.13 -0.21 -0.55 8.37 7.65 3dlzA1 LEU 572 HA -0.02 0.08 0.49 -0.75 4.35 4.15 3dlzA1 LEU 572 HB2 -0.11 -0.06 -0.03 -0.04 1.64 1.39 3dlzA1 LEU 572 HB3 -0.07 0.22 -0.11 -0.04 1.64 1.64 3dlzA1 LEU 572 HG -0.05 -0.08 -0.01 -0.04 1.64 1.46 3dlzA1 LEU 572 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 3dlzA1 LEU 572 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 3dlzA1 LEU 573 H -0.21 0.18 -0.28 -0.55 8.37 7.51 3dlzA1 LEU 573 HA -0.21 0.11 0.53 -0.75 4.35 4.04 3dlzA1 LEU 573 HB2 -0.56 0.11 0.04 -0.04 1.64 1.19 3dlzA1 LEU 573 HB3 -0.46 -0.03 -0.06 -0.04 1.64 1.05 3dlzA1 LEU 573 HG -0.53 -0.04 -0.03 -0.04 1.64 0.99 3dlzA1 LEU 573 HD13 -0.90 0.00 -0.07 -0.04 0.93 -0.08 3dlzA1 LEU 573 HD23 -0.94 0.02 -0.11 -0.04 0.89 -0.18 3dlzA1 LEU 574 H 0.06 0.49 -0.17 -0.55 8.37 8.20 3dlzA1 LEU 574 HA 0.20 0.00 0.51 -0.75 4.35 4.31 3dlzA1 LEU 574 HB2 0.07 0.05 -0.05 -0.04 1.64 1.67 3dlzA1 LEU 574 HB3 0.05 0.15 0.07 -0.04 1.64 1.87 3dlzA1 LEU 574 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 3dlzA1 LEU 574 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.55 3dlzA1 LEU 574 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3dlzA1 LYS 575 H 0.08 0.55 -0.14 -0.55 8.42 8.35 3dlzA1 LYS 575 HA 0.14 0.00 0.44 -0.75 4.32 4.15 3dlzA1 LYS 575 HB2 0.05 0.03 0.12 -0.04 1.87 2.02 3dlzA1 LYS 575 HB3 0.06 0.13 0.12 -0.04 1.79 2.06 3dlzA1 ALA 576 H 0.16 0.50 -0.19 -0.55 8.40 8.33 3dlzA1 ALA 576 HA 0.25 0.06 0.51 -0.75 4.34 4.40 3dlzA1 ALA 576 HB3 0.27 0.01 0.06 -0.04 1.41 1.71 3dlzA1 TRP 577 H 0.52 0.61 -0.16 -0.55 7.97 8.40 3dlzA1 TRP 577 HA 0.12 -0.02 0.45 -0.75 4.62 4.43 3dlzA1 TRP 577 HB2 0.27 0.08 0.13 -0.04 3.23 3.68 3dlzA1 TRP 577 HB3 0.13 0.12 0.16 -0.04 3.23 3.60 3dlzA1 TRP 577 HD1 0.05 -0.02 -0.01 -0.04 7.22 7.20 3dlzA1 TRP 577 HE1 -0.05 -0.02 -0.09 -0.04 10.20 10.00 3dlzA1 TRP 577 HE3 0.07 0.10 -0.41 -0.04 7.59 7.31 3dlzA1 TRP 577 HZ2 0.01 0.05 -0.51 -0.04 7.44 6.94 3dlzA1 TRP 577 HZ3 0.05 0.02 -0.06 -0.04 7.13 7.09 3dlzA1 TRP 577 HH2 0.03 0.07 -0.11 -0.04 7.19 7.15 3dlzA1 ASP 578 H 0.47 0.64 -0.14 -0.55 8.40 8.82 3dlzA1 ASP 578 HA 0.43 -0.03 0.39 -0.75 4.63 4.67 3dlzA1 ASP 578 HB2 0.23 0.14 0.19 -0.04 2.71 3.22 3dlzA1 ASP 578 HB3 0.19 -0.04 -0.03 -0.04 2.70 2.79 3dlzA1 HIS 579 H 0.27 0.58 -0.14 -0.55 8.41 8.58 3dlzA1 HIS 579 HA 0.05 -0.01 0.45 -0.75 4.63 4.36 3dlzA1 HIS 579 HB2 0.07 0.05 0.17 -0.04 3.26 3.51 3dlzA1 HIS 579 HB3 0.10 0.09 0.23 -0.04 3.20 3.57 3dlzA1 HIS 579 HD2 0.00 -0.06 0.13 -0.04 6.97 7.00 3dlzA1 HIS 579 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3dlzA1 TYR 580 H 0.12 0.50 -0.13 -0.55 8.29 8.24 3dlzA1 TYR 580 HA -0.26 0.02 0.45 -0.75 4.56 4.02 3dlzA1 TYR 580 HB2 -0.19 0.03 0.16 -0.04 3.06 3.02 3dlzA1 TYR 580 HB3 -0.39 0.14 0.15 -0.04 2.98 2.84 3dlzA1 TYR 580 HD2 -0.32 0.14 -0.30 -0.04 7.15 6.64 3dlzA1 TYR 580 HE2 -0.18 0.11 -0.20 -0.04 6.85 6.54 3dlzA1 ASN 581 H -0.18 0.60 -0.10 -0.55 8.53 8.30 3dlzA1 ASN 581 HA -0.21 -0.09 0.30 -0.75 4.76 4.02 3dlzA1 ASN 581 HB2 -0.92 0.01 0.04 -0.04 2.88 1.97 3dlzA1 ASN 581 HB3 -0.07 0.11 0.12 -0.04 2.79 2.91 3dlzA1 ASN 581 HD21 0.15 -0.03 -0.03 -0.04 7.03 7.08 3dlzA1 ASN 581 HD22 0.19 0.02 -0.05 -0.04 7.74 7.86 3dlzA1 SER 582 H 0.00 0.53 -0.19 -0.55 8.46 8.25 3dlzA1 SER 582 HA -0.00 -0.01 0.46 -0.75 4.49 4.19 3dlzA1 SER 582 HB2 0.09 0.14 0.20 -0.04 3.95 4.33 3dlzA1 SER 582 HB3 0.04 -0.07 0.04 -0.04 3.93 3.91 3dlzA1 THR 583 H -0.11 0.45 -0.02 -0.55 8.28 8.04 3dlzA1 THR 583 HA -0.08 0.02 0.33 -0.75 4.39 3.91 3dlzA1 THR 583 HB -0.17 -0.05 0.06 -0.04 4.32 4.13 3dlzA1 THR 583 HG23 -0.05 0.02 0.07 -0.04 1.22 1.23 3dlzA1 LYS 584 H -0.41 0.68 0.16 -0.55 8.42 8.29 3dlzA1 LYS 584 HA -0.24 0.12 0.77 -0.75 4.32 4.22 3dlzA1 LYS 584 HB2 -1.21 0.06 0.09 -0.04 1.87 0.77 3dlzA1 LYS 584 HB3 -0.47 -0.05 0.06 -0.04 1.79 1.28 3dlzA1 LYS 584 HG2 -0.30 0.01 -0.05 -0.04 1.46 1.08 3dlzA1 LYS 584 HG3 -0.49 -0.05 -0.04 -0.04 1.46 0.84 3dlzA1 LYS 584 HD2 -0.74 0.01 -0.01 -0.04 1.69 0.90 3dlzA1 LYS 584 HD3 -0.36 -0.03 0.00 -0.04 1.68 1.25 3dlzA1 LYS 584 HE2 -0.15 -0.02 0.02 -0.04 2.99 2.79 3dlzA1 LYS 584 HE3 -0.19 -0.00 0.01 -0.04 2.99 2.76 3dlzA1 GLY 585 H -0.22 0.23 -0.04 -0.55 8.43 7.85 3dlzA1 GLY 585 HA2 -0.09 0.13 0.45 -0.51 4.01 4.00 3dlzA1 GLY 585 HA3 -0.08 0.08 0.64 -0.51 4.01 4.15 3dlzA1 SER 586 H -0.04 0.26 0.16 -0.55 8.46 8.29 3dlzA1 SER 586 HA -0.00 0.15 0.85 -0.75 4.49 4.73 3dlzA1 SER 586 HB2 -0.48 0.05 -0.20 -0.04 3.95 3.28 3dlzA1 SER 586 HB3 -0.19 0.06 0.03 -0.04 3.93 3.78 3dlzA1 ALA 587 H 0.02 0.14 0.08 -0.55 8.40 8.10 3dlzA1 ALA 587 HA 0.05 0.20 0.77 -0.75 4.34 4.61 3dlzA1 ALA 587 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3dlzA1 ASN 588 H 0.15 0.01 -0.22 -0.55 8.53 7.93 3dlzA1 ASN 588 HA 0.11 0.14 0.69 -0.75 4.76 4.95 3dlzA1 ASN 588 HB2 0.40 -0.01 -0.03 -0.04 2.88 3.20 3dlzA1 ASN 588 HB3 0.23 0.04 0.07 -0.04 2.79 3.09 3dlzA1 ASN 588 HD21 -0.15 0.32 0.16 -0.04 7.03 7.32 3dlzA1 ASN 588 HD22 0.08 -0.04 0.01 -0.04 7.74 7.74 3dlzA1 ASP 589 H 0.11 0.02 0.15 -0.55 8.40 8.14 3dlzA1 ASP 589 HA 0.07 0.11 0.59 -0.75 4.63 4.64 3dlzA1 ASP 589 HB2 0.10 -0.06 0.06 -0.04 2.71 2.77 3dlzA1 ASP 589 HB3 -0.05 0.08 0.04 -0.04 2.70 2.74 3dlzA1 ARG 590 H -0.15 0.13 0.12 -0.55 8.46 8.01 3dlzA1 ARG 590 HA -2.38 0.14 0.43 -0.75 4.34 1.78 3dlzA1 ARG 590 HB2 -0.31 0.07 0.12 -0.04 1.90 1.73 3dlzA1 ARG 590 HB3 -0.25 -0.05 0.14 -0.04 1.80 1.59 3dlzA1 ARG 590 HG2 -0.37 -0.09 -0.19 -0.04 1.67 0.99 3dlzA1 ARG 590 HG3 -0.69 0.06 -0.01 -0.04 1.67 0.99 3dlzA1 ARG 590 HD2 0.05 0.04 -0.00 -0.04 3.22 3.26 3dlzA1 ARG 590 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3dlzA1 PRO 591 HA -0.82 0.05 0.35 -0.51 4.44 3.51 3dlzA1 PRO 591 HB2 -1.24 -0.03 0.20 -0.04 2.28 1.17 3dlzA1 PRO 591 HB3 -0.58 0.07 0.10 -0.04 2.02 1.57 3dlzA1 PRO 591 HG2 -0.64 -0.00 -0.00 -0.04 2.03 1.34 3dlzA1 PRO 591 HG3 -0.73 0.05 0.03 -0.04 2.03 1.34 3dlzA1 PRO 591 HD2 -1.69 0.07 0.13 -0.04 3.68 2.15 3dlzA1 PRO 591 HD3 -2.38 0.23 0.19 -0.04 3.65 1.65 3dlzA1 ASP 592 H -0.31 0.59 -0.17 -0.55 8.40 7.96 3dlzA1 ASP 592 HA -0.16 0.18 0.64 -0.75 4.63 4.53 3dlzA1 ASP 592 HB2 -0.07 0.02 0.10 -0.04 2.71 2.72 3dlzA1 ASP 592 HB3 -0.14 -0.02 -0.10 -0.04 2.70 2.40 3dlzA1 PHE 593 H -0.85 0.06 -0.15 -0.55 8.34 6.85 3dlzA1 PHE 593 HA -0.12 0.22 0.68 -0.75 4.62 4.64 3dlzA1 PHE 593 HB2 -0.20 0.00 0.10 -0.04 3.15 3.01 3dlzA1 PHE 593 HB3 -0.21 0.02 0.01 -0.04 3.06 2.83 3dlzA1 PHE 593 HD2 -0.38 0.03 -0.12 -0.04 7.28 6.77 3dlzA1 PHE 593 HE2 -0.49 0.02 -0.16 -0.04 7.38 6.71 3dlzA1 PHE 593 HZ -0.38 -0.04 -0.03 -0.04 7.32 6.84 3dlzA1 PHE 594 H -0.48 0.08 -0.19 -0.55 8.34 7.20 3dlzA1 PHE 594 HA -0.01 0.04 0.55 -0.75 4.62 4.44 3dlzA1 PHE 594 HB2 0.03 -0.12 0.11 -0.04 3.15 3.13 3dlzA1 PHE 594 HB3 0.14 0.17 0.03 -0.04 3.06 3.37 3dlzA1 PHE 594 HD2 -0.22 0.05 0.02 -0.04 7.28 7.09 3dlzA1 PHE 594 HE2 -0.22 0.02 -0.02 -0.04 7.38 7.12 3dlzA1 PHE 594 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 3dlzA1 LYS 595 H 0.20 0.08 0.19 -0.55 8.42 8.34 3dlzA1 LYS 595 HA 0.10 0.20 0.67 -0.75 4.32 4.54 3dlzA1 LYS 595 HB2 0.09 -0.03 0.10 -0.04 1.87 2.00 3dlzA1 LYS 595 HB3 0.07 -0.06 0.14 -0.04 1.79 1.90 3dlzA1 LYS 595 HG2 0.09 0.08 0.05 -0.04 1.46 1.64 3dlzA1 LYS 595 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 3dlzA1 LYS 595 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 3dlzA1 LYS 595 HD3 0.07 0.08 -0.38 -0.04 1.68 1.42 3dlzA1 LYS 595 HE2 0.05 0.10 -0.04 -0.04 2.99 3.05 3dlzA1 LYS 595 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 3dlzA1 ASP 596 H 0.08 0.19 0.12 -0.55 8.40 8.24 3dlzA1 ASP 596 HA 0.11 -0.07 0.28 -0.75 4.63 4.21 3dlzA1 ASP 596 HB2 0.05 -0.00 0.08 -0.04 2.71 2.80 3dlzA1 ASP 596 HB3 0.05 0.07 0.03 -0.04 2.70 2.81 3dlzA1 ASP 597 H 0.07 -0.02 -0.44 -0.55 8.40 7.46 3dlzA1 ASP 597 HA 0.04 0.23 0.69 -0.75 4.63 4.84 3dlzA1 ASP 597 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 3dlzA1 ASP 597 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.66 3dlzA1 GLN 598 H 0.09 0.46 -0.28 -0.55 8.47 8.20 3dlzA1 GLN 598 HA -0.03 -0.03 0.43 -0.75 4.36 3.98 3dlzA1 GLN 598 HB2 0.13 -0.21 0.13 -0.04 2.15 2.16 3dlzA1 GLN 598 HB3 0.09 0.26 0.06 -0.04 2.02 2.39 3dlzA1 GLN 598 HG2 -0.76 -0.09 -0.04 -0.04 2.40 1.47 3dlzA1 GLN 598 HG3 -1.07 0.16 -0.31 -0.04 2.39 1.12 3dlzA1 GLN 598 HE21 -0.08 -0.14 0.03 -0.04 6.97 6.74 3dlzA1 GLN 598 HE22 -0.47 0.57 0.29 -0.04 7.69 8.04 3dlzA1 LEU 599 H -0.15 0.14 0.29 -0.55 8.37 8.10 3dlzA1 LEU 599 HA -0.07 0.37 1.02 -0.75 4.35 4.92 3dlzA1 LEU 599 HB2 -0.07 0.11 0.16 -0.04 1.64 1.80 3dlzA1 LEU 599 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.58 3dlzA1 LEU 599 HG -0.03 0.06 0.04 -0.04 1.64 1.67 3dlzA1 LEU 599 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3dlzA1 LEU 599 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3dlzA1 PHE 600 H 0.05 0.67 0.38 -0.55 8.34 8.89 3dlzA1 PHE 600 HA -0.01 0.20 0.92 -0.75 4.62 4.97 3dlzA1 PHE 600 HB2 -0.21 -0.07 -0.09 -0.04 3.15 2.73 3dlzA1 PHE 600 HB3 -0.02 -0.00 -0.16 -0.04 3.06 2.84 3dlzA1 PHE 600 HD2 -0.08 -0.00 -0.41 -0.04 7.28 6.75 3dlzA1 PHE 600 HE2 -0.29 0.19 -0.14 -0.04 7.38 7.10 3dlzA1 PHE 600 HZ -0.88 -0.08 -0.11 -0.04 7.32 6.20 3dlzA1 ILE 601 H 0.15 0.67 0.32 -0.55 8.25 8.85 3dlzA1 ILE 601 HA 0.09 0.28 1.05 -0.75 4.18 4.85 3dlzA1 ILE 601 HB 0.07 -0.03 0.13 -0.04 1.89 2.02 3dlzA1 ILE 601 HG12 0.08 -0.04 -0.11 -0.04 1.49 1.38 3dlzA1 ILE 601 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.01 3dlzA1 ILE 601 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 3dlzA1 ILE 601 HD13 0.23 0.02 -0.01 -0.04 0.88 1.08 3dlzA1 VAL 602 H 0.07 0.77 0.27 -0.55 8.24 8.80 3dlzA1 VAL 602 HA 0.09 0.31 0.93 -0.75 4.13 4.71 3dlzA1 VAL 602 HB 0.05 -0.04 0.07 -0.04 2.12 2.15 3dlzA1 VAL 602 HG13 0.03 -0.00 -0.25 -0.04 0.97 0.71 3dlzA1 VAL 602 HG23 -0.10 -0.01 -0.24 -0.04 0.95 0.55 3dlzA1 LEU 603 H 0.06 0.70 0.28 -0.55 8.37 8.87 3dlzA1 LEU 603 HA -0.16 0.23 0.98 -0.75 4.35 4.65 3dlzA1 LEU 603 HB2 0.03 -0.05 0.18 -0.04 1.64 1.76 3dlzA1 LEU 603 HB3 -0.69 0.03 0.01 -0.04 1.64 0.95 3dlzA1 LEU 603 HG -0.02 -0.05 -0.26 -0.04 1.64 1.26 3dlzA1 LEU 603 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 3dlzA1 LEU 603 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.70 3dlzA1 GLU 604 H -0.16 0.63 0.26 -0.55 8.60 8.79 3dlzA1 GLU 604 HA 0.00 0.26 1.11 -0.75 4.29 4.90 3dlzA1 GLU 604 HB2 0.03 0.00 -0.03 -0.04 2.09 2.05 3dlzA1 GLU 604 HB3 -0.02 -0.10 0.16 -0.04 1.99 1.99 3dlzA1 GLU 604 HG2 0.04 -0.01 -0.32 -0.04 2.34 2.01 3dlzA1 GLU 604 HG3 0.06 0.05 -0.09 -0.04 2.34 2.32 3dlzA1 PHE 605 H 0.19 0.86 0.35 -0.55 8.34 9.18 3dlzA1 PHE 605 HA 0.05 0.11 1.03 -0.75 4.62 5.05 3dlzA1 PHE 605 HB2 0.04 -0.04 0.05 -0.04 3.15 3.15 3dlzA1 PHE 605 HB3 0.03 0.15 0.06 -0.04 3.06 3.26 3dlzA1 PHE 605 HD2 0.03 0.13 -0.17 -0.04 7.28 7.22 3dlzA1 PHE 605 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 3dlzA1 PHE 605 HZ -0.05 -0.05 -0.08 -0.04 7.32 7.10 3dlzA1 GLU 606 H 0.20 0.49 0.18 -0.55 8.60 8.93 3dlzA1 GLU 606 HA 0.14 0.07 0.58 -0.75 4.29 4.33 3dlzA1 GLU 606 HB2 0.11 -0.01 0.14 -0.04 2.09 2.29 3dlzA1 GLU 606 HB3 0.12 -0.10 0.16 -0.04 1.99 2.13 3dlzA1 GLU 606 HG2 0.07 0.16 -0.35 -0.04 2.34 2.17 3dlzA1 GLU 606 HG3 0.09 0.03 0.04 -0.04 2.34 2.45 3dlzA1 PHE 607 H 0.24 0.29 0.14 -0.55 8.34 8.46 3dlzA1 PHE 607 HA 0.05 0.04 0.66 -0.75 4.62 4.62 3dlzA1 PHE 607 HB2 0.05 -0.06 -0.34 -0.04 3.15 2.76 3dlzA1 PHE 607 HB3 0.04 0.12 0.01 -0.04 3.06 3.18 3dlzA1 PHE 607 HD2 0.03 0.03 -0.13 -0.04 7.28 7.17 3dlzA1 PHE 607 HE2 0.01 0.01 -0.05 -0.04 7.38 7.32 3dlzA1 PHE 607 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 3dlzA1 GLY 608 H -0.53 0.14 0.04 -0.55 8.43 7.53 3dlzA1 GLY 608 HA2 -0.18 0.17 0.40 -0.51 4.01 3.90 3dlzA1 GLY 608 HA3 -0.25 0.01 0.13 -0.51 4.01 3.39 3dlzA1 GLY 609 H -1.65 0.04 -0.14 -0.55 8.43 6.13 3dlzA1 GLY 609 HA2 -0.19 -0.02 0.22 -0.51 4.01 3.52 3dlzA1 GLY 609 HA3 -0.18 0.33 0.59 -0.51 4.01 4.24 3dlzA1 ILE 610 H -0.07 0.71 0.32 -0.55 8.25 8.66 3dlzA1 ILE 610 HA -0.04 0.11 0.79 -0.75 4.18 4.28 3dlzA1 ILE 610 HB -0.03 0.02 0.10 -0.04 1.89 1.94 3dlzA1 ILE 610 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.43 3dlzA1 ILE 610 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 3dlzA1 ILE 610 HG23 -0.04 0.03 -0.02 -0.04 0.93 0.86 3dlzA1 ILE 610 HD13 0.10 0.03 -0.08 -0.04 0.88 0.89 3dlzA1 ASP 611 H -0.08 0.13 0.18 -0.55 8.40 8.08 3dlzA1 ASP 611 HA -0.09 0.29 0.63 -0.75 4.63 4.71 3dlzA1 ASP 611 HB2 -0.09 0.03 0.22 -0.04 2.71 2.83 3dlzA1 ASP 611 HB3 -0.08 0.13 0.12 -0.04 2.70 2.83 3dlzA1 LEU 612 H -0.06 0.70 0.36 -0.55 8.37 8.82 3dlzA1 LEU 612 HA -0.06 0.05 0.45 -0.75 4.35 4.04 3dlzA1 LEU 612 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 3dlzA1 LEU 612 HB3 0.13 0.07 0.24 -0.04 1.64 2.04 3dlzA1 LEU 612 HG 0.29 -0.01 -0.17 -0.04 1.64 1.71 3dlzA1 LEU 612 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 3dlzA1 LEU 612 HD23 0.22 -0.02 -0.04 -0.04 0.89 1.02 3dlzA1 GLU 613 H -0.47 0.28 -0.15 -0.55 8.60 7.70 3dlzA1 GLU 613 HA -2.10 0.10 0.45 -0.75 4.29 1.99 3dlzA1 GLU 613 HB2 -2.26 -0.12 -0.05 -0.04 2.09 -0.39 3dlzA1 GLU 613 HB3 -0.67 -0.02 0.00 -0.04 1.99 1.26 3dlzA1 GLU 613 HG2 -0.53 0.08 -0.24 -0.04 2.34 1.61 3dlzA1 GLU 613 HG3 -1.14 0.03 0.03 -0.04 2.34 1.22 3dlzA1 GLN 614 H -0.30 0.08 -0.22 -0.55 8.47 7.48 3dlzA1 GLN 614 HA -0.20 0.10 0.53 -0.75 4.36 4.03 3dlzA1 GLN 614 HB2 -0.13 0.02 0.11 -0.04 2.15 2.12 3dlzA1 GLN 614 HB3 -0.10 0.02 0.06 -0.04 2.02 1.95 3dlzA1 GLN 614 HG2 -0.13 0.05 0.05 -0.04 2.40 2.33 3dlzA1 GLN 614 HG3 -0.14 -0.09 0.05 -0.04 2.39 2.16 3dlzA1 GLN 614 HE21 0.00 0.12 0.12 -0.04 6.97 7.16 3dlzA1 GLN 614 HE22 -0.05 -0.11 0.12 -0.04 7.69 7.61 3dlzA1 MET 615 H -0.19 0.30 -0.42 -0.55 8.47 7.62 3dlzA1 MET 615 HA -0.09 0.12 0.78 -0.75 4.52 4.58 3dlzA1 MET 615 HB2 -0.07 0.06 0.05 -0.04 2.15 2.15 3dlzA1 MET 615 HB3 -0.05 -0.13 0.08 -0.04 2.03 1.89 3dlzA1 MET 615 HG2 -0.08 0.08 -0.23 -0.04 2.63 2.37 3dlzA1 MET 615 HG3 -0.05 0.02 -0.15 -0.04 2.56 2.34 3dlzA1 MET 615 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.93 3dlzA1 ARG 616 H -0.20 0.39 -0.36 -0.55 8.46 7.74 3dlzA1 ARG 616 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 3dlzA1 ARG 616 HB2 0.14 0.19 0.23 -0.04 1.90 2.42 3dlzA1 ARG 616 HB3 -0.20 -0.02 0.21 -0.04 1.80 1.76 3dlzA1 ARG 616 HG2 -0.14 0.04 0.09 -0.04 1.67 1.62 3dlzA1 ARG 616 HG3 -0.03 -0.05 -0.12 -0.04 1.67 1.43 3dlzA1 ARG 616 HD2 0.21 0.10 0.12 -0.04 3.22 3.61 3dlzA1 ARG 616 HD3 -0.24 -0.03 0.14 -0.04 3.22 3.05 3dlzA1 THR 617 H -0.09 0.11 -0.37 -0.55 8.28 7.38 3dlzA1 THR 617 HA -0.12 0.30 1.06 -0.75 4.39 4.88 3dlzA1 THR 617 HB -0.05 -0.01 0.15 -0.04 4.32 4.37 3dlzA1 THR 617 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 3dlzA1 LYS 618 H -0.09 0.56 -0.03 -0.55 8.42 8.31 3dlzA1 LYS 618 HA -0.03 0.18 0.68 -0.75 4.32 4.40 3dlzA1 LYS 618 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 3dlzA1 LYS 618 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 3dlzA1 LYS 618 HG2 -0.06 -0.08 -0.09 -0.04 1.46 1.19 3dlzA1 LYS 618 HG3 -0.04 0.03 0.02 -0.04 1.46 1.43 3dlzA1 LYS 618 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 3dlzA1 LYS 618 HD3 -0.03 0.09 -0.22 -0.04 1.68 1.47 3dlzA1 LYS 618 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3dlzA1 LYS 618 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 3dlzA1 LEU 619 H -0.10 0.22 0.03 -0.55 8.37 7.97 3dlzA1 LEU 619 HA 0.05 0.07 0.64 -0.75 4.35 4.35 3dlzA1 LEU 619 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 3dlzA1 LEU 619 HB3 0.22 -0.12 -0.01 -0.04 1.64 1.68 3dlzA1 LEU 619 HG -0.06 0.18 0.01 -0.04 1.64 1.73 3dlzA1 LEU 619 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 3dlzA1 LEU 619 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 3dlzA1 SER 620 H 0.09 0.17 0.20 -0.55 8.46 8.38 3dlzA1 SER 620 HA 0.08 0.10 0.41 -0.75 4.49 4.33 3dlzA1 SER 620 HB2 0.06 -0.06 0.19 -0.04 3.95 4.10 3dlzA1 SER 620 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.91 3dlzA1 SER 621 H 0.14 0.14 0.07 -0.55 8.46 8.26 3dlzA1 SER 621 HA -0.01 0.30 0.80 -0.75 4.49 4.82 3dlzA1 SER 621 HB2 -0.07 -0.03 0.13 -0.04 3.95 3.94 3dlzA1 SER 621 HB3 0.00 0.14 -0.19 -0.04 3.93 3.84 3dlzA1 LEU 622 H -0.31 0.24 0.16 -0.55 8.37 7.91 3dlzA1 LEU 622 HA -0.62 0.15 0.53 -0.75 4.35 3.66 3dlzA1 LEU 622 HB2 -0.23 -0.07 0.19 -0.04 1.64 1.49 3dlzA1 LEU 622 HB3 -0.20 0.01 -0.03 -0.04 1.64 1.38 3dlzA1 LEU 622 HG -0.22 0.07 0.06 -0.04 1.64 1.51 3dlzA1 LEU 622 HD13 -0.33 0.02 -0.02 -0.04 0.93 0.56 3dlzA1 LEU 622 HD23 -0.64 0.00 0.01 -0.04 0.89 0.22 3dlzA1 ALA 623 H -0.10 0.06 -0.14 -0.55 8.40 7.68 3dlzA1 ALA 623 HA -0.04 0.13 0.50 -0.75 4.34 4.18 3dlzA1 ALA 623 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3dlzA1 THR 624 H -0.00 0.07 -0.38 -0.55 8.28 7.42 3dlzA1 THR 624 HA 0.04 0.14 0.29 -0.75 4.39 4.10 3dlzA1 THR 624 HB 0.16 0.11 0.06 -0.04 4.32 4.61 3dlzA1 THR 624 HG23 0.07 0.04 -0.00 -0.04 1.22 1.28 3dlzA1 ALA 625 H 0.08 0.28 -0.08 -0.55 8.40 8.14 3dlzA1 ALA 625 HA 0.14 0.04 0.47 -0.75 4.34 4.24 3dlzA1 ALA 625 HB3 0.11 0.06 0.08 -0.04 1.41 1.62 3dlzA1 LYS 626 H -0.02 0.51 -0.12 -0.55 8.42 8.23 3dlzA1 LYS 626 HA -0.03 -0.01 0.36 -0.75 4.32 3.90 3dlzA1 LYS 626 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 3dlzA1 LYS 626 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 3dlzA1 LYS 626 HG2 0.05 0.00 -0.13 -0.04 1.46 1.33 3dlzA1 LYS 626 HG3 -0.10 -0.05 0.03 -0.04 1.46 1.30 3dlzA1 LYS 626 HD2 -0.08 -0.07 0.02 -0.04 1.69 1.52 3dlzA1 LYS 626 HD3 -0.02 0.00 0.02 -0.04 1.68 1.63 3dlzA1 LYS 626 HE2 -0.13 0.08 0.11 -0.04 2.99 3.01 3dlzA1 LYS 626 HE3 -0.03 0.00 0.04 -0.04 2.99 2.96 3dlzA1 SER 627 H 0.03 0.59 -0.12 -0.55 8.46 8.42 3dlzA1 SER 627 HA 0.07 0.03 0.44 -0.75 4.49 4.27 3dlzA1 SER 627 HB2 0.02 -0.05 0.01 -0.04 3.95 3.89 3dlzA1 SER 627 HB3 0.03 0.06 0.10 -0.04 3.93 4.07 3dlzA1 ILE 628 H 0.05 0.58 -0.18 -0.55 8.25 8.15 3dlzA1 ILE 628 HA 0.01 0.01 0.33 -0.75 4.18 3.78 3dlzA1 ILE 628 HB 0.07 0.11 0.16 -0.04 1.89 2.18 3dlzA1 ILE 628 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.36 3dlzA1 ILE 628 HG13 0.04 0.15 0.02 -0.04 1.21 1.38 3dlzA1 ILE 628 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 3dlzA1 ILE 628 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 3dlzA1 LEU 629 H 0.06 0.59 -0.08 -0.55 8.37 8.39 3dlzA1 LEU 629 HA 0.08 -0.05 0.36 -0.75 4.35 3.99 3dlzA1 LEU 629 HB2 0.02 0.14 0.13 -0.04 1.64 1.89 3dlzA1 LEU 629 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 3dlzA1 LEU 629 HG 0.08 0.10 -0.00 -0.04 1.64 1.78 3dlzA1 LEU 629 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 3dlzA1 LEU 629 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 3dlzA1 HIS 630 H 0.14 0.61 -0.23 -0.55 8.41 8.39 3dlzA1 HIS 630 HA -0.69 -0.02 0.26 -0.75 4.63 3.43 3dlzA1 HIS 630 HB2 0.07 0.13 0.10 -0.04 3.26 3.52 3dlzA1 HIS 630 HB3 -0.07 0.09 0.12 -0.04 3.20 3.30 3dlzA1 HIS 630 HD2 -0.55 -0.15 0.01 -0.04 6.97 6.24 3dlzA1 HIS 630 HE1 0.09 0.08 0.06 -0.04 7.75 7.94 3dlzA1 GLN 631 H -0.01 0.69 -0.04 -0.55 8.47 8.56 3dlzA1 GLN 631 HA -0.16 -0.02 0.41 -0.75 4.36 3.84 3dlzA1 GLN 631 HB2 -0.05 0.13 0.17 -0.04 2.15 2.36 3dlzA1 GLN 631 HB3 -0.09 -0.06 0.01 -0.04 2.02 1.84 3dlzA1 GLN 631 HG2 -0.10 -0.09 0.01 -0.04 2.40 2.18 3dlzA1 GLN 631 HG3 -0.06 0.27 0.06 -0.04 2.39 2.62 3dlzA1 GLN 631 HE21 -0.02 0.42 0.07 -0.04 6.97 7.40 3dlzA1 GLN 631 HE22 -0.02 0.00 -0.08 -0.04 7.69 7.55 3dlzA1 LEU 632 H -0.05 0.67 -0.13 -0.55 8.37 8.32 3dlzA1 LEU 632 HA -0.11 0.02 0.40 -0.75 4.35 3.90 3dlzA1 LEU 632 HB2 0.02 0.13 0.12 -0.04 1.64 1.87 3dlzA1 LEU 632 HB3 0.01 -0.11 -0.06 -0.04 1.64 1.45 3dlzA1 LEU 632 HG -0.02 0.13 -0.01 -0.04 1.64 1.70 3dlzA1 LEU 632 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.79 3dlzA1 LEU 632 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 3dlzA1 THR 633 H -0.08 0.68 -0.13 -0.55 8.28 8.20 3dlzA1 THR 633 HA 0.00 -0.09 0.37 -0.75 4.39 3.93 3dlzA1 THR 633 HB -0.45 0.17 0.10 -0.04 4.32 4.10 3dlzA1 THR 633 HG23 -0.01 -0.05 -0.07 -0.04 1.22 1.05 3dlzA1 ALA 634 H -0.24 0.69 -0.13 -0.55 8.40 8.17 3dlzA1 ALA 634 HA -0.35 -0.01 0.39 -0.75 4.34 3.61 3dlzA1 ALA 634 HB3 -0.74 0.04 0.05 -0.04 1.41 0.72 3dlzA1 SER 635 H -0.19 0.67 -0.12 -0.55 8.46 8.28 3dlzA1 SER 635 HA -0.06 -0.03 0.30 -0.75 4.49 3.94 3dlzA1 SER 635 HB2 -0.29 0.11 0.14 -0.04 3.95 3.87 3dlzA1 SER 635 HB3 -0.77 -0.06 -0.11 -0.04 3.93 2.95 3dlzA1 LEU 636 H 0.00 0.63 -0.10 -0.55 8.37 8.36 3dlzA1 LEU 636 HA 0.42 -0.01 0.46 -0.75 4.35 4.47 3dlzA1 LEU 636 HB2 0.11 0.17 0.15 -0.04 1.64 2.03 3dlzA1 LEU 636 HB3 0.22 -0.15 0.04 -0.04 1.64 1.71 3dlzA1 LEU 636 HG 0.12 0.13 0.06 -0.04 1.64 1.91 3dlzA1 LEU 636 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.95 3dlzA1 LEU 636 HD23 0.48 -0.03 -0.02 -0.04 0.89 1.28 3dlzA1 ALA 637 H 0.03 0.68 -0.24 -0.55 8.40 8.33 3dlzA1 ALA 637 HA 0.12 -0.18 0.37 -0.75 4.34 3.89 3dlzA1 ALA 637 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 3dlzA1 VAL 638 H 0.05 0.67 -0.13 -0.55 8.24 8.28 3dlzA1 VAL 638 HA 0.10 -0.01 0.48 -0.75 4.13 3.94 3dlzA1 VAL 638 HB 0.12 0.11 0.07 -0.04 2.12 2.39 3dlzA1 VAL 638 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.69 3dlzA1 VAL 638 HG23 0.12 0.07 -0.03 -0.04 0.95 1.07 3dlzA1 ALA 639 H 0.18 0.51 -0.18 -0.55 8.40 8.36 3dlzA1 ALA 639 HA -0.08 0.06 0.41 -0.75 4.34 3.98 3dlzA1 ALA 639 HB3 -0.18 0.02 0.04 -0.04 1.41 1.25 3dlzA1 GLU 640 H 0.21 0.64 -0.04 -0.55 8.60 8.87 3dlzA1 GLU 640 HA 0.24 -0.08 0.63 -0.75 4.29 4.33 3dlzA1 GLU 640 HB2 0.18 0.13 0.26 -0.04 2.09 2.63 3dlzA1 GLU 640 HB3 0.24 -0.04 0.04 -0.04 1.99 2.19 3dlzA1 GLU 640 HG2 0.34 0.06 0.13 -0.04 2.34 2.82 3dlzA1 GLU 640 HG3 0.28 0.17 0.14 -0.04 2.34 2.88 3dlzA1 ALA 641 H 0.11 0.61 -0.09 -0.55 8.40 8.49 3dlzA1 ALA 641 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3dlzA1 ALA 641 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 3dlzA1 SER 642 H 0.03 0.45 -0.12 -0.55 8.46 8.29 3dlzA1 SER 642 HA -0.00 0.04 0.45 -0.75 4.49 4.23 3dlzA1 SER 642 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 3dlzA1 SER 642 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 3dlzA1 LEU 643 H -0.01 0.43 -0.02 -0.55 8.37 8.23 3dlzA1 LEU 643 HA -0.05 0.25 0.91 -0.75 4.35 4.70 3dlzA1 LEU 643 HB2 -0.04 0.07 0.08 -0.04 1.64 1.71 3dlzA1 LEU 643 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 3dlzA1 LEU 643 HG -0.08 -0.08 -0.31 -0.04 1.64 1.13 3dlzA1 LEU 643 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 3dlzA1 LEU 643 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 3dlzA1 ARG 644 H -0.07 0.39 0.08 -0.55 8.46 8.30 3dlzA1 ARG 644 HA -0.48 0.05 0.42 -0.75 4.34 3.58 3dlzA1 ARG 644 HB2 -0.36 0.04 -0.12 -0.04 1.90 1.42 3dlzA1 ARG 644 HB3 -1.27 -0.05 0.18 -0.04 1.80 0.62 3dlzA1 ARG 644 HG2 -0.69 -0.04 0.05 -0.04 1.67 0.95 3dlzA1 ARG 644 HG3 -0.26 0.12 0.00 -0.04 1.67 1.50 3dlzA1 ARG 644 HD2 -0.13 0.01 -0.03 -0.04 3.22 3.02 3dlzA1 ARG 644 HD3 -0.18 -0.01 -0.09 -0.04 3.22 2.90 3dlzA1 PHE 645 H 0.20 0.17 -0.19 -0.55 8.34 7.97 3dlzA1 PHE 645 HA 0.04 0.45 0.70 -0.75 4.62 5.05 3dlzA1 PHE 645 HB2 -0.08 0.05 -0.09 -0.04 3.15 2.99 3dlzA1 PHE 645 HB3 0.04 -0.16 -0.30 -0.04 3.06 2.60 3dlzA1 PHE 645 HD2 0.02 0.02 -0.16 -0.04 7.28 7.12 3dlzA1 PHE 645 HE2 0.09 -0.04 -0.15 -0.04 7.38 7.24 3dlzA1 PHE 645 HZ 0.09 -0.00 -0.17 -0.04 7.32 7.20 3dlzA1 GLU 646 H -0.30 0.78 0.39 -0.55 8.60 8.92 3dlzA1 GLU 646 HA -0.18 0.04 0.67 -0.75 4.29 4.06 3dlzA1 GLU 646 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 3dlzA1 GLU 646 HB3 0.03 -0.13 -0.04 -0.04 1.99 1.81 3dlzA1 GLU 646 HG2 0.06 -0.11 -0.08 -0.04 2.34 2.17 3dlzA1 GLU 646 HG3 0.22 0.11 -0.34 -0.04 2.34 2.28 3dlzA1 HIS 647 H -0.16 0.09 0.03 -0.55 8.41 7.82 3dlzA1 HIS 647 HA -0.39 0.17 0.48 -0.75 4.63 4.13 3dlzA1 HIS 647 HB2 0.21 0.07 0.03 -0.04 3.26 3.53 3dlzA1 HIS 647 HB3 -0.09 -0.13 0.04 -0.04 3.20 2.97 3dlzA1 HIS 647 HD2 0.59 0.00 -0.17 -0.04 6.97 7.35 3dlzA1 HIS 647 HE1 -0.27 0.15 -0.18 -0.04 7.75 7.40 3dlzA1 ARG 648 H 0.12 0.02 -0.09 -0.55 8.46 7.96 3dlzA1 ARG 648 HA 0.49 -0.01 0.18 -0.75 4.34 4.24 3dlzA1 ARG 648 HB2 0.12 0.27 -0.38 -0.04 1.90 1.87 3dlzA1 ARG 648 HB3 0.36 -0.01 0.07 -0.04 1.80 2.18 3dlzA1 ARG 648 HG2 0.34 -0.08 -0.08 -0.04 1.67 1.81 3dlzA1 ARG 648 HG3 0.11 -0.15 -0.50 -0.04 1.67 1.09 3dlzA1 ARG 648 HD2 0.23 0.30 -0.06 -0.04 3.22 3.64 3dlzA1 ARG 648 HD3 0.53 -0.04 -0.02 -0.04 3.22 3.65 3dlzA1 ASP 649 H 0.00 0.10 -0.53 -0.55 8.40 7.42 3dlzA1 ASP 649 HA -0.75 0.13 0.56 -0.75 4.63 3.81 3dlzA1 ASP 649 HB2 0.02 0.10 -0.26 -0.04 2.71 2.52 3dlzA1 ASP 649 HB3 -0.08 0.07 0.07 -0.04 2.70 2.72 3dlzA1 LEU 650 H -2.65 0.11 -0.09 -0.55 8.37 5.19 3dlzA1 LEU 650 HA -0.77 0.27 0.44 -0.75 4.35 3.53 3dlzA1 LEU 650 HB2 -0.88 -0.11 0.01 -0.04 1.64 0.62 3dlzA1 LEU 650 HB3 -0.30 -0.05 0.11 -0.04 1.64 1.36 3dlzA1 LEU 650 HG -0.11 -0.01 -0.04 -0.04 1.64 1.44 3dlzA1 LEU 650 HD13 -0.40 0.06 -0.13 -0.04 0.93 0.42 3dlzA1 LEU 650 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 3dlzA1 HIS 651 H -0.67 0.41 -0.39 -0.55 8.41 7.21 3dlzA1 HIS 651 HA 0.02 0.11 0.55 -0.75 4.63 4.55 3dlzA1 HIS 651 HB2 0.21 -0.08 0.13 -0.04 3.26 3.49 3dlzA1 HIS 651 HB3 -0.13 0.04 0.04 -0.04 3.20 3.11 3dlzA1 HIS 651 HD2 -0.04 0.04 0.02 -0.04 6.97 6.95 3dlzA1 HIS 651 HE1 0.06 0.07 -0.08 -0.04 7.75 7.75 3dlzA1 TRP 652 H 0.88 0.15 0.13 -0.55 7.97 8.59 3dlzA1 TRP 652 HA 0.10 0.21 0.45 -0.75 4.62 4.62 3dlzA1 TRP 652 HB2 0.06 -0.01 0.09 -0.04 3.23 3.34 3dlzA1 TRP 652 HB3 0.12 0.08 0.07 -0.04 3.23 3.46 3dlzA1 TRP 652 HD1 0.24 -0.17 0.07 -0.04 7.22 7.31 3dlzA1 TRP 652 HE1 0.09 0.04 0.01 -0.04 10.20 10.29 3dlzA1 TRP 652 HE3 -0.02 -0.00 -0.18 -0.04 7.59 7.34 3dlzA1 TRP 652 HZ2 0.02 0.02 0.03 -0.04 7.44 7.48 3dlzA1 TRP 652 HZ3 -0.05 0.13 -0.09 -0.04 7.13 7.08 3dlzA1 TRP 652 HH2 -0.02 0.17 0.08 -0.04 7.19 7.38 3dlzA1 GLY 653 H 0.78 0.07 -0.27 -0.55 8.43 8.47 3dlzA1 GLY 653 HA2 -0.00 0.04 0.66 -0.51 4.01 4.20 3dlzA1 GLY 653 HA3 0.29 0.07 0.27 -0.51 4.01 4.12 3dlzA1 ASN 654 H -0.08 0.50 -0.34 -0.55 8.53 8.06 3dlzA1 ASN 654 HA -0.16 0.15 0.62 -0.75 4.76 4.61 3dlzA1 ASN 654 HB2 -0.45 0.09 0.09 -0.04 2.88 2.58 3dlzA1 ASN 654 HB3 -0.25 0.17 0.18 -0.04 2.79 2.86 3dlzA1 ASN 654 HD21 -0.44 -0.13 0.04 -0.04 7.03 6.47 3dlzA1 ASN 654 HD22 -0.66 0.36 0.27 -0.04 7.74 7.68 3dlzA1 VAL 655 H -0.03 0.15 -0.33 -0.55 8.24 7.48 3dlzA1 VAL 655 HA -0.08 0.24 0.84 -0.75 4.13 4.37 3dlzA1 VAL 655 HB 0.05 -0.09 0.15 -0.04 2.12 2.19 3dlzA1 VAL 655 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.75 3dlzA1 VAL 655 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 3dlzA1 LEU 656 H -0.10 0.85 0.20 -0.55 8.37 8.77 3dlzA1 LEU 656 HA -0.10 0.11 0.60 -0.75 4.35 4.20 3dlzA1 LEU 656 HB2 -0.14 0.04 -0.09 -0.04 1.64 1.41 3dlzA1 LEU 656 HB3 -0.19 0.04 -0.64 -0.04 1.64 0.81 3dlzA1 LEU 656 HG -0.15 0.02 -0.31 -0.04 1.64 1.16 3dlzA1 LEU 656 HD13 -0.24 -0.02 -0.22 -0.04 0.93 0.42 3dlzA1 LEU 656 HD23 -0.13 0.00 -0.41 -0.04 0.89 0.31 3dlzA1 LEU 657 H -0.08 0.72 0.16 -0.55 8.37 8.63 3dlzA1 LEU 657 HA -0.05 0.23 0.86 -0.75 4.35 4.64 3dlzA1 LEU 657 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.64 3dlzA1 LEU 657 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.48 3dlzA1 LEU 657 HG -0.03 0.02 -0.22 -0.04 1.64 1.37 3dlzA1 LEU 657 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3dlzA1 LEU 657 HD23 -0.01 0.04 -0.32 -0.04 0.89 0.56 3dlzA1 LYS 658 H -0.03 0.49 0.26 -0.55 8.42 8.58 3dlzA1 LYS 658 HA 0.00 0.03 0.92 -0.75 4.32 4.51 3dlzA1 LYS 658 HB2 -0.07 0.25 -0.27 -0.04 1.87 1.74 3dlzA1 LYS 658 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.75 3dlzA1 LYS 658 HG2 0.04 0.16 -0.08 -0.04 1.46 1.54 3dlzA1 LYS 658 HG3 0.07 -0.11 0.02 -0.04 1.46 1.41 3dlzA1 LYS 658 HD2 -0.01 -0.04 -0.32 -0.04 1.69 1.27 3dlzA1 LYS 658 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 3dlzA1 LYS 658 HE2 0.16 0.08 -0.02 -0.04 2.99 3.18 3dlzA1 LYS 658 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 3dlzA1 LYS 659 H 0.03 0.08 0.16 -0.55 8.42 8.14 3dlzA1 LYS 659 HA 0.01 0.27 0.58 -0.75 4.32 4.43 3dlzA1 LYS 659 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 3dlzA1 LYS 659 HB3 0.02 0.03 0.05 -0.04 1.79 1.84 3dlzA1 LYS 659 HG2 0.02 0.08 0.07 -0.04 1.46 1.58 3dlzA1 LYS 659 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 3dlzA1 LYS 659 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3dlzA1 LYS 659 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3dlzA1 LYS 659 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 3dlzA1 LYS 659 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 3dlzA1 THR 660 H 0.01 0.72 0.25 -0.55 8.28 8.71 3dlzA1 THR 660 HA 0.02 0.15 0.73 -0.75 4.39 4.54 3dlzA1 THR 660 HB 0.01 0.11 -0.15 -0.04 4.32 4.26 3dlzA1 THR 660 HG23 0.01 0.04 -0.43 -0.04 1.22 0.80 3dlzA1 SER 661 H 0.02 0.16 0.10 -0.55 8.46 8.20 3dlzA1 SER 661 HA 0.01 0.18 0.74 -0.75 4.49 4.67 3dlzA1 SER 661 HB2 0.01 -0.00 0.11 -0.04 3.95 4.04 3dlzA1 SER 661 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 3dlzA1 LEU 662 H 0.02 0.02 -0.19 -0.55 8.37 7.66 3dlzA1 LEU 662 HA 0.03 0.05 0.54 -0.75 4.35 4.22 3dlzA1 LEU 662 HB2 0.03 0.00 -0.06 -0.04 1.64 1.57 3dlzA1 LEU 662 HB3 0.04 0.14 -0.00 -0.04 1.64 1.78 3dlzA1 LEU 662 HG 0.03 -0.07 0.04 -0.04 1.64 1.59 3dlzA1 LEU 662 HD13 0.05 0.03 0.03 -0.04 0.93 1.00 3dlzA1 LEU 662 HD23 0.03 0.01 -0.01 -0.04 0.89 0.89 3dlzA1 LYS 663 H 0.02 0.13 0.20 -0.55 8.42 8.22 3dlzA1 LYS 663 HA 0.00 0.09 0.59 -0.75 4.32 4.25 3dlzA1 LYS 663 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 3dlzA1 LYS 663 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 3dlzA1 LYS 663 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3dlzA1 LYS 663 HG3 0.01 0.10 0.02 -0.04 1.46 1.55 3dlzA1 LYS 663 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3dlzA1 LYS 663 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3dlzA1 LYS 663 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3dlzA1 LYS 663 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3dlzA1 LYS 664 H 0.01 0.15 0.07 -0.55 8.42 8.09 3dlzA1 LYS 664 HA -0.06 0.20 0.75 -0.75 4.32 4.45 3dlzA1 LYS 664 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.76 3dlzA1 LYS 664 HB3 -0.19 0.04 -0.09 -0.04 1.79 1.51 3dlzA1 LYS 664 HG2 -0.05 0.06 -0.21 -0.04 1.46 1.22 3dlzA1 LYS 664 HG3 -0.02 -0.10 -0.26 -0.04 1.46 1.04 3dlzA1 LYS 664 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 3dlzA1 LYS 664 HD3 -0.10 0.03 -0.11 -0.04 1.68 1.47 3dlzA1 LYS 664 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 3dlzA1 LYS 664 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 3dlzA1 LEU 665 H -0.09 0.69 0.30 -0.55 8.37 8.72 3dlzA1 LEU 665 HA 0.05 0.15 0.95 -0.75 4.35 4.75 3dlzA1 LEU 665 HB2 -0.04 0.01 0.07 -0.04 1.64 1.65 3dlzA1 LEU 665 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 3dlzA1 LEU 665 HG -0.03 -0.03 -0.17 -0.04 1.64 1.37 3dlzA1 LEU 665 HD13 -0.03 0.07 0.04 -0.04 0.93 0.97 3dlzA1 LEU 665 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 3dlzA1 HIS 666 H 0.18 0.16 0.18 -0.55 8.41 8.39 3dlzA1 HIS 666 HA -0.03 0.31 0.93 -0.75 4.63 5.08 3dlzA1 HIS 666 HB2 -0.00 -0.04 0.09 -0.04 3.26 3.27 3dlzA1 HIS 666 HB3 -0.03 0.08 -0.04 -0.04 3.20 3.16 3dlzA1 HIS 666 HD2 -0.01 0.02 -0.06 -0.04 6.97 6.88 3dlzA1 HIS 666 HE1 -0.03 -0.01 -0.10 -0.04 7.75 7.56 3dlzA1 TYR 667 H -0.19 0.53 0.34 -0.55 8.29 8.43 3dlzA1 TYR 667 HA 0.04 0.20 0.51 -0.75 4.56 4.56 3dlzA1 TYR 667 HB2 0.02 0.14 0.20 -0.04 3.06 3.38 3dlzA1 TYR 667 HB3 -0.01 -0.07 -0.01 -0.04 2.98 2.85 3dlzA1 TYR 667 HD2 -0.03 0.01 -0.30 -0.04 7.15 6.79 3dlzA1 TYR 667 HE2 -0.04 0.03 -0.17 -0.04 6.85 6.62 3dlzA1 THR 668 H 0.16 0.58 0.29 -0.55 8.28 8.76 3dlzA1 THR 668 HA -0.07 0.27 0.73 -0.75 4.39 4.56 3dlzA1 THR 668 HB 0.04 -0.07 -0.13 -0.04 4.32 4.12 3dlzA1 THR 668 HG23 0.01 0.01 -0.38 -0.04 1.22 0.81 3dlzA1 LEU 669 H 0.04 0.79 0.15 -0.55 8.37 8.81 3dlzA1 LEU 669 HA 0.13 0.06 0.95 -0.75 4.35 4.75 3dlzA1 LEU 669 HB2 0.36 -0.01 -0.09 -0.04 1.64 1.86 3dlzA1 LEU 669 HB3 0.20 0.08 0.14 -0.04 1.64 2.01 3dlzA1 LEU 669 HG 0.12 0.02 -0.13 -0.04 1.64 1.60 3dlzA1 LEU 669 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 3dlzA1 LEU 669 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 3dlzA1 ASN 670 H 0.07 0.18 0.12 -0.55 8.53 8.35 3dlzA1 ASN 670 HA 0.04 0.00 0.32 -0.75 4.76 4.37 3dlzA1 ASN 670 HB2 0.06 0.09 -0.23 -0.04 2.88 2.76 3dlzA1 ASN 670 HB3 0.04 0.01 0.18 -0.04 2.79 2.98 3dlzA1 ASN 670 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.04 3dlzA1 ASN 670 HD22 0.07 0.02 -0.08 -0.04 7.74 7.71 3dlzA1 GLY 671 H 0.03 0.66 -0.06 -0.55 8.43 8.51 3dlzA1 GLY 671 HA2 0.01 0.03 0.28 -0.51 4.01 3.83 3dlzA1 GLY 671 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 3dlzA1 LYS 672 H 0.02 0.51 -0.51 -0.55 8.42 7.89 3dlzA1 LYS 672 HA -0.01 0.11 0.92 -0.75 4.32 4.59 3dlzA1 LYS 672 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 3dlzA1 LYS 672 HB3 0.02 0.05 0.15 -0.04 1.79 1.97 3dlzA1 LYS 672 HG2 -0.03 0.10 -0.18 -0.04 1.46 1.31 3dlzA1 LYS 672 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3dlzA1 LYS 672 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3dlzA1 LYS 672 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 3dlzA1 LYS 672 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 3dlzA1 LYS 672 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 3dlzA1 SER 673 H -0.04 0.15 0.16 -0.55 8.46 8.19 3dlzA1 SER 673 HA -0.17 0.26 0.97 -0.75 4.49 4.80 3dlzA1 SER 673 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.93 3dlzA1 SER 673 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 3dlzA1 SER 674 H -0.53 0.66 0.46 -0.55 8.46 8.51 3dlzA1 SER 674 HA -0.17 0.13 0.83 -0.75 4.49 4.53 3dlzA1 SER 674 HB2 -0.92 -0.03 -0.02 -0.04 3.95 2.95 3dlzA1 SER 674 HB3 -0.14 0.03 0.15 -0.04 3.93 3.92 3dlzA1 THR 675 H -0.14 0.22 0.23 -0.55 8.28 8.04 3dlzA1 THR 675 HA -0.23 0.38 1.04 -0.75 4.39 4.83 3dlzA1 THR 675 HB -0.31 -0.10 -0.01 -0.04 4.32 3.85 3dlzA1 THR 675 HG23 -0.63 -0.01 -0.27 -0.04 1.22 0.27 3dlzA1 ILE 676 H -0.14 0.38 0.32 -0.55 8.25 8.25 3dlzA1 ILE 676 HA -0.20 0.25 0.93 -0.75 4.18 4.41 3dlzA1 ILE 676 HB -0.15 -0.09 0.04 -0.04 1.89 1.66 3dlzA1 ILE 676 HG12 -0.84 0.10 -0.13 -0.04 1.49 0.58 3dlzA1 ILE 676 HG13 -0.02 -0.07 -0.48 -0.04 1.21 0.61 3dlzA1 ILE 676 HG23 -0.31 0.05 -0.20 -0.04 0.93 0.43 3dlzA1 ILE 676 HD13 -0.31 -0.02 -0.22 -0.04 0.88 0.29 3dlzA1 PRO 677 HA -0.03 0.18 0.66 -0.51 4.44 4.73 3dlzA1 PRO 677 HB2 0.00 -0.00 0.12 -0.04 2.28 2.36 3dlzA1 PRO 677 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 3dlzA1 PRO 677 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3dlzA1 PRO 677 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 3dlzA1 PRO 677 HD2 -0.02 0.14 0.21 -0.04 3.68 3.97 3dlzA1 PRO 677 HD3 -0.04 0.20 0.17 -0.04 3.65 3.94 3dlzA1 SER 678 H -0.02 0.55 0.28 -0.55 8.46 8.73 3dlzA1 SER 678 HA -0.03 0.17 0.37 -0.75 4.49 4.25 3dlzA1 SER 678 HB2 -0.01 0.11 -0.09 -0.04 3.95 3.93 3dlzA1 SER 678 HB3 -0.01 -0.04 -0.26 -0.04 3.93 3.58 3dlzA1 CYS 679 H -0.00 0.10 -0.09 -0.55 8.50 7.96 3dlzA1 CYS 679 HA 0.01 0.00 0.27 -0.75 4.58 4.11 3dlzA1 CYS 679 HB2 0.01 0.23 -0.09 -0.04 2.97 3.09 3dlzA1 CYS 679 HB3 0.02 -0.10 0.18 -0.04 2.97 3.03 3dlzA1 GLY 680 H 0.01 0.09 -0.31 -0.55 8.43 7.67 3dlzA1 GLY 680 HA2 0.01 0.18 0.31 -0.51 4.01 3.99 3dlzA1 GLY 680 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 3dlzA1 LEU 681 H 0.00 0.53 -0.37 -0.55 8.37 7.99 3dlzA1 LEU 681 HA 0.00 0.24 0.98 -0.75 4.35 4.83 3dlzA1 LEU 681 HB2 0.01 0.05 -0.04 -0.04 1.64 1.61 3dlzA1 LEU 681 HB3 -0.00 -0.02 -0.15 -0.04 1.64 1.42 3dlzA1 LEU 681 HG 0.02 0.02 -0.31 -0.04 1.64 1.32 3dlzA1 LEU 681 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 3dlzA1 LEU 681 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 3dlzA1 GLN 682 H -0.01 0.82 0.24 -0.55 8.47 8.98 3dlzA1 GLN 682 HA -0.02 0.10 0.88 -0.75 4.36 4.57 3dlzA1 GLN 682 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.03 3dlzA1 GLN 682 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 3dlzA1 GLN 682 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 3dlzA1 GLN 682 HG3 -0.03 0.12 -0.51 -0.04 2.39 1.93 3dlzA1 GLN 682 HE21 -0.03 -0.17 -0.07 -0.04 6.97 6.66 3dlzA1 GLN 682 HE22 -0.05 0.54 -0.05 -0.04 7.69 8.09 3dlzA1 VAL 683 H -0.05 0.12 0.06 -0.55 8.24 7.83 3dlzA1 VAL 683 HA -0.06 0.38 0.82 -0.75 4.13 4.52 3dlzA1 VAL 683 HB -0.08 -0.07 0.03 -0.04 2.12 1.97 3dlzA1 VAL 683 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 3dlzA1 VAL 683 HG23 -0.03 0.00 -0.08 -0.04 0.95 0.81 3dlzA1 SER 684 H -0.09 0.62 0.27 -0.55 8.46 8.71 3dlzA1 SER 684 HA -0.12 0.28 0.65 -0.75 4.49 4.55 3dlzA1 SER 684 HB2 -0.11 -0.08 0.00 -0.04 3.95 3.73 3dlzA1 SER 684 HB3 -0.07 -0.01 -0.21 -0.04 3.93 3.60 3dlzA1 ILE 685 H -0.22 0.76 0.28 -0.55 8.25 8.52 3dlzA1 ILE 685 HA -0.10 0.20 0.89 -0.75 4.18 4.42 3dlzA1 ILE 685 HB -0.31 -0.02 0.16 -0.04 1.89 1.68 3dlzA1 ILE 685 HG12 -0.14 -0.03 0.00 -0.04 1.49 1.28 3dlzA1 ILE 685 HG13 -0.24 0.04 -0.04 -0.04 1.21 0.94 3dlzA1 ILE 685 HG23 0.24 -0.02 -0.14 -0.04 0.93 0.96 3dlzA1 ILE 685 HD13 -0.33 -0.03 -0.03 -0.04 0.88 0.45 3dlzA1 ILE 686 H -0.10 0.63 0.23 -0.55 8.25 8.46 3dlzA1 ILE 686 HA -0.32 0.15 0.78 -0.75 4.18 4.03 3dlzA1 ILE 686 HB -0.48 -0.14 0.04 -0.04 1.89 1.27 3dlzA1 ILE 686 HG12 -0.18 0.08 -0.15 -0.04 1.49 1.19 3dlzA1 ILE 686 HG13 -0.23 -0.04 -0.20 -0.04 1.21 0.71 3dlzA1 ILE 686 HG23 -0.24 0.03 -0.32 -0.04 0.93 0.36 3dlzA1 ILE 686 HD13 -0.21 0.02 -0.11 -0.04 0.88 0.54 3dlzA1 ASP 687 H -0.88 0.11 0.04 -0.55 8.40 7.13 3dlzA1 ASP 687 HA -0.51 -0.04 0.34 -0.75 4.63 3.66 3dlzA1 ASP 687 HB2 -0.29 0.02 -0.22 -0.04 2.71 2.17 3dlzA1 ASP 687 HB3 -0.19 0.22 0.05 -0.04 2.70 2.74 3dlzA1 TYR 688 H -0.37 0.16 0.05 -0.55 8.29 7.58 3dlzA1 TYR 688 HA -0.26 0.25 0.52 -0.75 4.56 4.32 3dlzA1 TYR 688 HB2 -0.01 0.06 0.06 -0.04 3.06 3.13 3dlzA1 TYR 688 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 3dlzA1 TYR 688 HD2 -0.02 0.07 -0.28 -0.04 7.15 6.88 3dlzA1 TYR 688 HE2 0.23 0.09 -0.23 -0.04 6.85 6.89 3dlzA1 THR 689 H -0.12 0.14 -0.45 -0.55 8.28 7.30 3dlzA1 THR 689 HA -0.04 0.05 0.25 -0.75 4.39 3.90 3dlzA1 THR 689 HB -0.11 0.00 0.02 -0.04 4.32 4.19 3dlzA1 THR 689 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 3dlzA1 LEU 690 H -0.07 0.10 -0.21 -0.55 8.37 7.64 3dlzA1 LEU 690 HA -0.02 0.18 0.88 -0.75 4.35 4.65 3dlzA1 LEU 690 HB2 -0.00 -0.01 -0.11 -0.04 1.64 1.49 3dlzA1 LEU 690 HB3 0.03 0.02 0.08 -0.04 1.64 1.74 3dlzA1 LEU 690 HG -0.04 -0.11 -0.19 -0.04 1.64 1.26 3dlzA1 LEU 690 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 3dlzA1 LEU 690 HD23 -0.13 0.03 -0.03 -0.04 0.89 0.71 3dlzA1 SER 691 H -0.01 0.14 -0.34 -0.55 8.46 7.71 3dlzA1 SER 691 HA -0.09 0.15 0.25 -0.75 4.49 4.04 3dlzA1 SER 691 HB2 0.12 0.01 0.00 -0.04 3.95 4.04 3dlzA1 SER 691 HB3 0.04 0.01 0.07 -0.04 3.93 4.02 3dlzA1 ARG 692 H -0.13 0.47 0.35 -0.55 8.46 8.60 3dlzA1 ARG 692 HA 0.18 0.38 1.06 -0.75 4.34 5.20 3dlzA1 ARG 692 HB2 0.21 0.03 -0.04 -0.04 1.90 2.05 3dlzA1 ARG 692 HB3 0.09 -0.16 0.12 -0.04 1.80 1.81 3dlzA1 ARG 692 HG2 0.11 0.06 0.02 -0.04 1.67 1.82 3dlzA1 ARG 692 HG3 -0.00 0.14 -0.01 -0.04 1.67 1.76 3dlzA1 ARG 692 HD2 0.16 -0.16 -0.08 -0.04 3.22 3.10 3dlzA1 ARG 692 HD3 0.10 0.06 -0.35 -0.04 3.22 2.99 3dlzA1 LEU 693 H 0.13 0.64 0.42 -0.55 8.37 9.00 3dlzA1 LEU 693 HA 0.06 0.29 0.36 -0.75 4.35 4.31 3dlzA1 LEU 693 HB2 0.05 0.15 0.11 -0.04 1.64 1.91 3dlzA1 LEU 693 HB3 0.26 -0.04 -0.05 -0.04 1.64 1.76 3dlzA1 LEU 693 HG 0.10 -0.05 -0.19 -0.04 1.64 1.46 3dlzA1 LEU 693 HD13 0.02 -0.01 -0.30 -0.04 0.93 0.59 3dlzA1 LEU 693 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 3dlzA1 GLU 694 H -0.03 0.81 0.28 -0.55 8.60 9.11 3dlzA1 GLU 694 HA 0.02 0.31 0.94 -0.75 4.29 4.81 3dlzA1 GLU 694 HB2 -0.07 0.05 -0.00 -0.04 2.09 2.02 3dlzA1 GLU 694 HB3 -0.03 -0.15 -0.22 -0.04 1.99 1.55 3dlzA1 GLU 694 HG2 -0.00 -0.02 -0.30 -0.04 2.34 1.97 3dlzA1 GLU 694 HG3 -0.03 0.04 -0.27 -0.04 2.34 2.03 3dlzA1 ARG 695 H 0.01 0.71 0.16 -0.55 8.46 8.78 3dlzA1 ARG 695 HA -0.01 0.11 0.78 -0.75 4.34 4.46 3dlzA1 ARG 695 HB2 -0.01 0.04 -0.17 -0.04 1.90 1.72 3dlzA1 ARG 695 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 3dlzA1 ARG 695 HG2 -0.00 -0.00 -0.18 -0.04 1.67 1.44 3dlzA1 ARG 695 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.62 3dlzA1 ARG 695 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 3dlzA1 ARG 695 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 3dlzA1 ASP 696 H -0.01 0.21 0.13 -0.55 8.40 8.18 3dlzA1 ASP 696 HA -0.00 0.05 0.35 -0.75 4.63 4.27 3dlzA1 ASP 696 HB2 0.00 0.15 0.01 -0.04 2.71 2.84 3dlzA1 ASP 696 HB3 0.00 0.01 0.18 -0.04 2.70 2.85 3dlzA1 GLY 697 H -0.00 0.07 -0.27 -0.55 8.43 7.68 3dlzA1 GLY 697 HA2 -0.00 0.00 0.20 -0.51 4.01 3.71 3dlzA1 GLY 697 HA3 0.01 0.09 0.32 -0.51 4.01 3.91 3dlzA1 ILE 698 H 0.01 0.39 -0.54 -0.55 8.25 7.56 3dlzA1 ILE 698 HA 0.04 0.14 0.82 -0.75 4.18 4.42 3dlzA1 ILE 698 HB 0.03 0.11 0.09 -0.04 1.89 2.07 3dlzA1 ILE 698 HG12 0.02 0.20 -0.11 -0.04 1.49 1.56 3dlzA1 ILE 698 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.12 3dlzA1 ILE 698 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.75 3dlzA1 ILE 698 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 3dlzA1 VAL 699 H 0.09 0.15 0.16 -0.55 8.24 8.08 3dlzA1 VAL 699 HA 0.08 0.23 0.81 -0.75 4.13 4.51 3dlzA1 VAL 699 HB 0.18 -0.09 0.13 -0.04 2.12 2.30 3dlzA1 VAL 699 HG13 0.08 0.07 -0.10 -0.04 0.97 0.98 3dlzA1 VAL 699 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 3dlzA1 VAL 700 H 0.14 0.79 0.41 -0.55 8.24 9.03 3dlzA1 VAL 700 HA 0.11 0.07 0.81 -0.75 4.13 4.37 3dlzA1 VAL 700 HB 0.08 -0.00 0.11 -0.04 2.12 2.27 3dlzA1 VAL 700 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.87 3dlzA1 VAL 700 HG23 0.04 0.02 -0.15 -0.04 0.95 0.82 3dlzA1 PHE 701 H -0.02 0.26 0.20 -0.55 8.34 8.24 3dlzA1 PHE 701 HA 0.05 0.37 0.60 -0.75 4.62 4.89 3dlzA1 PHE 701 HB2 0.12 0.08 0.05 -0.04 3.15 3.37 3dlzA1 PHE 701 HB3 0.10 0.08 -0.20 -0.04 3.06 3.00 3dlzA1 PHE 701 HD2 0.13 0.09 -0.51 -0.04 7.28 6.95 3dlzA1 PHE 701 HE2 0.14 -0.07 -0.15 -0.04 7.38 7.26 3dlzA1 PHE 701 HZ 0.11 -0.04 -0.09 -0.04 7.32 7.26 3dlzA1 CYS 702 H 0.20 0.40 0.05 -0.55 8.50 8.60 3dlzA1 CYS 702 HA -0.14 0.08 0.80 -0.75 4.58 4.57 3dlzA1 CYS 702 HB2 -0.02 0.17 0.15 -0.04 2.97 3.23 3dlzA1 CYS 702 HB3 0.01 0.02 0.21 -0.04 2.97 3.17 3dlzA1 ASP 703 H -0.23 0.20 0.13 -0.55 8.40 7.94 3dlzA1 ASP 703 HA 0.35 0.10 0.52 -0.75 4.63 4.85 3dlzA1 ASP 703 HB2 -0.14 0.09 0.05 -0.04 2.71 2.67 3dlzA1 ASP 703 HB3 -0.04 0.01 0.20 -0.04 2.70 2.82 3dlzA1 VAL 704 H -0.38 0.26 0.21 -0.55 8.24 7.78 3dlzA1 VAL 704 HA -0.15 0.15 0.81 -0.75 4.13 4.18 3dlzA1 VAL 704 HB -0.35 -0.05 0.18 -0.04 2.12 1.85 3dlzA1 VAL 704 HG13 -0.28 0.03 -0.15 -0.04 0.97 0.53 3dlzA1 VAL 704 HG23 -1.55 0.05 0.01 -0.04 0.95 -0.57 3dlzA1 SER 705 H 0.09 0.08 -0.19 -0.55 8.46 7.89 3dlzA1 SER 705 HA 0.37 0.12 0.33 -0.75 4.49 4.56 3dlzA1 SER 705 HB2 0.22 0.10 0.15 -0.04 3.95 4.38 3dlzA1 SER 705 HB3 0.43 0.00 0.18 -0.04 3.93 4.50 3dlzA1 MET 706 H 0.07 0.00 -0.35 -0.55 8.47 7.64 3dlzA1 MET 706 HA 0.09 0.27 0.83 -0.75 4.52 4.95 3dlzA1 MET 706 HB2 0.04 -0.02 -0.04 -0.04 2.15 2.09 3dlzA1 MET 706 HB3 0.05 0.00 0.10 -0.04 2.03 2.15 3dlzA1 MET 706 HG2 0.07 -0.10 -0.13 -0.04 2.63 2.44 3dlzA1 MET 706 HG3 0.05 0.00 -0.03 -0.04 2.56 2.54 3dlzA1 MET 706 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 3dlzA1 ASP 707 H 0.08 0.27 -0.23 -0.55 8.40 7.97 3dlzA1 ASP 707 HA 0.02 -0.01 0.54 -0.75 4.63 4.43 3dlzA1 ASP 707 HB2 -0.07 -0.01 0.15 -0.04 2.71 2.73 3dlzA1 ASP 707 HB3 -0.07 0.11 0.12 -0.04 2.70 2.83 3dlzA1 GLU 708 H 0.04 0.06 0.22 -0.55 8.60 8.38 3dlzA1 GLU 708 HA 0.22 0.29 0.86 -0.75 4.29 4.91 3dlzA1 GLU 708 HB2 0.07 0.02 -0.04 -0.04 2.09 2.10 3dlzA1 GLU 708 HB3 0.09 0.09 0.04 -0.04 1.99 2.17 3dlzA1 GLU 708 HG2 0.04 -0.02 0.20 -0.04 2.34 2.52 3dlzA1 GLU 708 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 3dlzA1 ASP 709 H -0.01 0.06 0.15 -0.55 8.40 8.05 3dlzA1 ASP 709 HA -0.02 0.12 0.24 -0.75 4.63 4.22 3dlzA1 ASP 709 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 3dlzA1 ASP 709 HB3 -0.06 0.06 0.01 -0.04 2.70 2.67 3dlzA1 LEU 710 H -0.25 0.04 -0.37 -0.55 8.37 7.24 3dlzA1 LEU 710 HA -0.39 0.03 0.29 -0.75 4.35 3.53 3dlzA1 LEU 710 HB2 -0.52 -0.06 0.04 -0.04 1.64 1.06 3dlzA1 LEU 710 HB3 -1.30 0.11 -0.08 -0.04 1.64 0.33 3dlzA1 LEU 710 HG -1.02 0.01 -0.09 -0.04 1.64 0.50 3dlzA1 LEU 710 HD13 -0.82 -0.01 0.05 -0.04 0.93 0.11 3dlzA1 LEU 710 HD23 -0.59 0.02 -0.01 -0.04 0.89 0.27 3dlzA1 PHE 711 H -0.12 0.45 -0.47 -0.55 8.34 7.64 3dlzA1 PHE 711 HA 0.17 0.09 0.57 -0.75 4.62 4.70 3dlzA1 PHE 711 HB2 0.08 0.14 0.05 -0.04 3.15 3.38 3dlzA1 PHE 711 HB3 0.12 -0.04 0.10 -0.04 3.06 3.20 3dlzA1 PHE 711 HD2 0.15 0.05 -0.24 -0.04 7.28 7.21 3dlzA1 PHE 711 HE2 0.21 0.16 0.00 -0.04 7.38 7.72 3dlzA1 PHE 711 HZ -0.22 -0.05 -0.05 -0.04 7.32 6.97 3dlzA1 THR 712 H 0.04 0.41 -0.20 -0.55 8.28 7.98 3dlzA1 THR 712 HA 0.10 0.22 0.79 -0.75 4.39 4.74 3dlzA1 THR 712 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 3dlzA1 THR 712 HG23 0.09 0.03 -0.18 -0.04 1.22 1.12 3dlzA1 GLY 713 H 0.07 0.12 -0.12 -0.55 8.43 7.95 3dlzA1 GLY 713 HA2 -0.30 0.04 0.52 -0.51 4.01 3.76 3dlzA1 GLY 713 HA3 -0.37 -0.02 0.32 -0.51 4.01 3.43 3dlzA1 ASP 714 H -0.42 0.22 0.22 -0.55 8.40 7.88 3dlzA1 ASP 714 HA 0.12 0.07 0.25 -0.75 4.63 4.32 3dlzA1 ASP 714 HB2 0.04 -0.14 0.18 -0.04 2.71 2.75 3dlzA1 ASP 714 HB3 0.02 0.20 0.04 -0.04 2.70 2.92 3dlzA1 GLY 715 H 0.11 0.17 0.10 -0.55 8.43 8.27 3dlzA1 GLY 715 HA2 0.09 0.05 0.34 -0.51 4.01 3.98 3dlzA1 GLY 715 HA3 0.11 0.18 0.63 -0.51 4.01 4.43 3dlzA1 ASP 716 H 0.36 0.20 -0.18 -0.55 8.40 8.23 3dlzA1 ASP 716 HA 0.15 0.19 0.67 -0.75 4.63 4.89 3dlzA1 ASP 716 HB2 0.28 0.19 -0.31 -0.04 2.71 2.84 3dlzA1 ASP 716 HB3 0.12 -0.11 -0.08 -0.04 2.70 2.58 3dlzA1 TYR 717 H 0.20 0.28 0.12 -0.55 8.29 8.34 3dlzA1 TYR 717 HA 0.03 0.10 0.42 -0.75 4.56 4.36 3dlzA1 TYR 717 HB2 -0.00 0.08 0.11 -0.04 3.06 3.21 3dlzA1 TYR 717 HB3 0.05 0.02 0.08 -0.04 2.98 3.09 3dlzA1 TYR 717 HD2 -0.01 -0.00 0.04 -0.04 7.15 7.14 3dlzA1 TYR 717 HE2 0.02 0.04 -0.14 -0.04 6.85 6.72 3dlzA1 GLN 718 H 0.05 0.08 -0.34 -0.55 8.47 7.72 3dlzA1 GLN 718 HA -0.74 0.05 0.32 -0.75 4.36 3.23 3dlzA1 GLN 718 HB2 -0.19 -0.01 0.05 -0.04 2.15 1.96 3dlzA1 GLN 718 HB3 -0.79 0.03 -0.03 -0.04 2.02 1.18 3dlzA1 GLN 718 HG2 -0.49 0.05 -0.24 -0.04 2.40 1.68 3dlzA1 GLN 718 HG3 -0.18 -0.05 -0.02 -0.04 2.39 2.10 3dlzA1 GLN 718 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.83 3dlzA1 GLN 718 HE22 0.23 0.02 -0.05 -0.04 7.69 7.86 3dlzA1 PHE 719 H -0.17 0.37 -0.39 -0.55 8.34 7.60 3dlzA1 PHE 719 HA 0.22 0.07 0.36 -0.75 4.62 4.52 3dlzA1 PHE 719 HB2 0.09 0.06 -0.18 -0.04 3.15 3.09 3dlzA1 PHE 719 HB3 0.14 0.06 -0.14 -0.04 3.06 3.09 3dlzA1 PHE 719 HD2 0.20 -0.00 -0.10 -0.04 7.28 7.34 3dlzA1 PHE 719 HE2 0.12 0.03 -0.04 -0.04 7.38 7.45 3dlzA1 PHE 719 HZ 0.08 0.02 -0.01 -0.04 7.32 7.37 3dlzA1 ASP 720 H 0.02 0.21 -0.20 -0.55 8.40 7.88 3dlzA1 ASP 720 HA 0.08 0.12 0.60 -0.75 4.63 4.68 3dlzA1 ASP 720 HB2 -0.07 0.19 0.14 -0.04 2.71 2.93 3dlzA1 ASP 720 HB3 0.06 -0.02 0.01 -0.04 2.70 2.70 3dlzA1 ILE 721 H -0.58 0.42 -0.25 -0.55 8.25 7.30 3dlzA1 ILE 721 HA -0.53 0.02 0.31 -0.75 4.18 3.21 3dlzA1 ILE 721 HB -1.69 0.14 0.06 -0.04 1.89 0.36 3dlzA1 ILE 721 HG12 -1.13 0.16 -0.01 -0.04 1.49 0.47 3dlzA1 ILE 721 HG13 -1.58 -0.06 -0.08 -0.04 1.21 -0.56 3dlzA1 ILE 721 HG23 -1.82 -0.03 -0.17 -0.04 0.93 -1.13 3dlzA1 ILE 721 HD13 -0.91 -0.02 -0.10 -0.04 0.88 -0.20 3dlzA1 TYR 722 H -0.41 0.30 -0.16 -0.55 8.29 7.46 3dlzA1 TYR 722 HA 0.30 0.02 0.47 -0.75 4.56 4.59 3dlzA1 TYR 722 HB2 0.18 0.17 0.12 -0.04 3.06 3.49 3dlzA1 TYR 722 HB3 0.09 -0.04 -0.04 -0.04 2.98 2.94 3dlzA1 TYR 722 HD2 0.25 0.04 0.09 -0.04 7.15 7.49 3dlzA1 TYR 722 HE2 0.15 -0.01 0.00 -0.04 6.85 6.95 3dlzA1 ARG 723 H 0.26 0.31 -0.23 -0.55 8.46 8.25 3dlzA1 ARG 723 HA 0.29 0.04 0.56 -0.75 4.34 4.47 3dlzA1 ARG 723 HB2 0.12 0.08 0.16 -0.04 1.90 2.22 3dlzA1 ARG 723 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 3dlzA1 ARG 723 HG2 0.28 -0.01 0.14 -0.04 1.67 2.05 3dlzA1 ARG 723 HG3 0.29 0.08 0.15 -0.04 1.67 2.14 3dlzA1 ARG 723 HD2 0.11 -0.10 0.05 -0.04 3.22 3.25 3dlzA1 ARG 723 HD3 0.15 0.17 0.12 -0.04 3.22 3.62 3dlzA1 LEU 724 H 0.01 0.70 0.00 -0.55 8.37 8.53 3dlzA1 LEU 724 HA -0.00 0.03 0.51 -0.75 4.35 4.13 3dlzA1 LEU 724 HB2 -0.17 0.03 0.15 -0.04 1.64 1.61 3dlzA1 LEU 724 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.48 3dlzA1 LEU 724 HG -0.03 0.14 0.01 -0.04 1.64 1.73 3dlzA1 LEU 724 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3dlzA1 LEU 724 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 3dlzA1 MET 725 H 0.04 0.70 -0.07 -0.55 8.47 8.59 3dlzA1 MET 725 HA -0.02 -0.01 0.50 -0.75 4.52 4.23 3dlzA1 MET 725 HB2 0.45 0.17 0.16 -0.04 2.15 2.89 3dlzA1 MET 725 HB3 0.23 -0.04 -0.03 -0.04 2.03 2.16 3dlzA1 MET 725 HG2 0.08 -0.12 0.07 -0.04 2.63 2.61 3dlzA1 MET 725 HG3 -0.01 0.15 0.04 -0.04 2.56 2.69 3dlzA1 MET 725 HE3 0.66 0.06 -0.01 -0.04 2.10 2.78 3dlzA1 LYS 726 H 0.20 0.49 -0.22 -0.55 8.42 8.35 3dlzA1 LYS 726 HA -0.32 -0.07 0.35 -0.75 4.32 3.52 3dlzA1 LYS 726 HB2 0.02 0.11 0.14 -0.04 1.87 2.09 3dlzA1 LYS 726 HB3 -0.07 0.15 0.17 -0.04 1.79 2.00 3dlzA1 LYS 726 HG2 -0.18 -0.00 -0.12 -0.04 1.46 1.11 3dlzA1 LYS 726 HG3 -0.10 -0.15 0.05 -0.04 1.46 1.22 3dlzA1 LYS 726 HD2 -1.29 0.02 -0.00 -0.04 1.69 0.38 3dlzA1 LYS 726 HD3 -0.84 0.02 0.01 -0.04 1.68 0.83 3dlzA1 LYS 726 HE2 -0.18 -0.02 -0.03 -0.04 2.99 2.72 3dlzA1 LYS 726 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 3dlzA1 LYS 727 H -0.05 0.61 -0.11 -0.55 8.42 8.32 3dlzA1 LYS 727 HA -0.10 0.00 0.51 -0.75 4.32 3.98 3dlzA1 LYS 727 HB2 -0.03 0.01 0.13 -0.04 1.87 1.93 3dlzA1 LYS 727 HB3 -0.04 0.17 0.18 -0.04 1.79 2.07 3dlzA1 LYS 727 HG2 -0.06 0.01 -0.28 -0.04 1.46 1.09 3dlzA1 LYS 727 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 3dlzA1 LYS 727 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3dlzA1 LYS 727 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 3dlzA1 LYS 727 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3dlzA1 LYS 727 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3dlzA1 GLU 728 H -0.11 0.50 -0.17 -0.55 8.60 8.27 3dlzA1 GLU 728 HA -0.11 0.02 0.38 -0.75 4.29 3.83 3dlzA1 GLU 728 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 3dlzA1 GLU 728 HB3 -0.09 0.10 0.19 -0.04 1.99 2.15 3dlzA1 GLU 728 HG2 0.12 -0.15 -0.06 -0.04 2.34 2.21 3dlzA1 GLU 728 HG3 -0.18 0.04 -0.30 -0.04 2.34 1.86 3dlzA1 ASN 729 H -0.43 0.39 -0.27 -0.55 8.53 7.68 3dlzA1 ASN 729 HA -1.05 0.24 0.81 -0.75 4.76 4.01 3dlzA1 ASN 729 HB2 -0.79 0.13 0.06 -0.04 2.88 2.23 3dlzA1 ASN 729 HB3 -0.89 -0.04 -0.08 -0.04 2.79 1.75 3dlzA1 ASN 729 HD21 -3.20 -0.07 -0.22 -0.04 7.03 3.50 3dlzA1 ASN 729 HD22 -0.87 0.01 -0.12 -0.04 7.74 6.72 3dlzA1 ASN 730 H -0.28 0.36 -0.31 -0.55 8.53 7.74 3dlzA1 ASN 730 HA -0.16 0.00 0.33 -0.75 4.76 4.17 3dlzA1 ASN 730 HB2 -0.14 0.00 -0.14 -0.04 2.88 2.56 3dlzA1 ASN 730 HB3 -0.10 0.00 0.20 -0.04 2.79 2.85 3dlzA1 ASN 730 HD21 -0.08 -0.03 0.06 -0.04 7.03 6.94 3dlzA1 ASN 730 HD22 -0.10 -0.03 0.09 -0.04 7.74 7.66 3dlzA1 ASN 731 H -0.38 0.30 -0.16 -0.55 8.53 7.75 3dlzA1 ASN 731 HA -0.26 -0.02 0.21 -0.75 4.76 3.93 3dlzA1 ASN 731 HB2 -0.05 -0.03 -0.17 -0.04 2.88 2.59 3dlzA1 ASN 731 HB3 0.00 0.13 0.13 -0.04 2.79 3.02 3dlzA1 ASN 731 HD21 0.15 0.46 0.25 -0.04 7.03 7.86 3dlzA1 ASN 731 HD22 0.08 -0.03 0.10 -0.04 7.74 7.85 3dlzA1 ARG 732 H -0.41 0.52 -0.50 -0.55 8.46 7.52 3dlzA1 ARG 732 HA -0.01 0.05 0.85 -0.75 4.34 4.47 3dlzA1 ARG 732 HB2 -0.14 0.17 0.21 -0.04 1.90 2.09 3dlzA1 ARG 732 HB3 -0.05 -0.12 0.10 -0.04 1.80 1.68 3dlzA1 ARG 732 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 3dlzA1 ARG 732 HG3 -0.09 0.25 -0.18 -0.04 1.67 1.60 3dlzA1 ARG 732 HD2 -0.05 0.04 0.02 -0.04 3.22 3.19 3dlzA1 ARG 732 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.10 3dlzA1 TRP 733 H 0.26 0.18 -0.01 -0.55 7.97 7.85 3dlzA1 TRP 733 HA -0.04 0.16 0.32 -0.75 4.62 4.30 3dlzA1 TRP 733 HB2 0.26 -0.09 0.03 -0.04 3.23 3.39 3dlzA1 TRP 733 HB3 0.17 0.15 0.07 -0.04 3.23 3.57 3dlzA1 TRP 733 HD1 0.11 0.10 -0.09 -0.04 7.22 7.30 3dlzA1 TRP 733 HE1 0.04 0.10 -0.13 -0.04 10.20 10.17 3dlzA1 TRP 733 HE3 0.13 0.08 -0.01 -0.04 7.59 7.75 3dlzA1 TRP 733 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.44 3dlzA1 TRP 733 HZ3 0.21 -0.02 -0.04 -0.04 7.13 7.24 3dlzA1 TRP 733 HH2 0.35 0.04 -0.06 -0.04 7.19 7.48 3dlzA1 GLY 734 H -0.21 -0.01 -0.24 -0.55 8.43 7.43 3dlzA1 GLY 734 HA2 -1.44 0.14 0.55 -0.51 4.01 2.75 3dlzA1 GLY 734 HA3 -0.53 -0.04 0.22 -0.51 4.01 3.15 3dlzA1 GLU 735 H -0.11 0.06 -0.28 -0.55 8.60 7.72 3dlzA1 GLU 735 HA -0.01 0.03 0.40 -0.75 4.29 3.96 3dlzA1 GLU 735 HB2 0.11 0.20 0.03 -0.04 2.09 2.39 3dlzA1 GLU 735 HB3 0.08 0.01 -0.01 -0.04 1.99 2.03 3dlzA1 GLU 735 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3dlzA1 GLU 735 HG3 -0.02 -0.13 0.00 -0.04 2.34 2.16 3dlzA1 TYR 736 H 0.06 0.12 0.10 -0.55 8.29 8.02 3dlzA1 TYR 736 HA -0.01 0.17 0.81 -0.75 4.56 4.77 3dlzA1 TYR 736 HB2 -0.03 0.09 0.03 -0.04 3.06 3.11 3dlzA1 TYR 736 HB3 -0.08 -0.05 0.19 -0.04 2.98 3.00 3dlzA1 TYR 736 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 3dlzA1 TYR 736 HE2 0.03 0.05 -0.25 -0.04 6.85 6.64 3dlzA1 HIS 737 H 0.03 0.26 -0.07 -0.55 8.41 8.09 3dlzA1 HIS 737 HA -0.24 0.22 0.75 -0.75 4.63 4.61 3dlzA1 HIS 737 HB2 -0.11 0.01 0.09 -0.04 3.26 3.21 3dlzA1 HIS 737 HB3 -0.08 -0.07 0.07 -0.04 3.20 3.07 3dlzA1 HIS 737 HD2 -0.13 0.03 -0.54 -0.04 6.97 6.29 3dlzA1 HIS 737 HE1 -0.11 0.02 0.03 -0.04 7.75 7.65 3dlzA1 PRO 738 HA -0.09 0.08 0.49 -0.51 4.44 4.41 3dlzA1 PRO 738 HB2 -0.03 -0.16 0.14 -0.04 2.28 2.19 3dlzA1 PRO 738 HB3 -0.18 0.12 0.12 -0.04 2.02 2.04 3dlzA1 PRO 738 HG2 -0.19 0.14 0.05 -0.04 2.03 1.98 3dlzA1 PRO 738 HG3 -0.46 0.08 0.02 -0.04 2.03 1.62 3dlzA1 PRO 738 HD2 -0.49 0.21 0.09 -0.04 3.68 3.44 3dlzA1 PRO 738 HD3 -1.83 0.16 -0.22 -0.04 3.65 1.72 3dlzA1 TYR 739 H 0.07 0.18 -0.31 -0.55 8.29 7.68 3dlzA1 TYR 739 HA -0.00 0.06 0.51 -0.75 4.56 4.37 3dlzA1 TYR 739 HB2 -0.03 0.11 0.10 -0.04 3.06 3.20 3dlzA1 TYR 739 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.88 3dlzA1 TYR 739 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 3dlzA1 TYR 739 HE2 -0.04 0.13 0.02 -0.04 6.85 6.91 3dlzA1 SER 740 H 0.07 0.58 -0.15 -0.55 8.46 8.41 3dlzA1 SER 740 HA -0.07 0.08 0.50 -0.75 4.49 4.25 3dlzA1 SER 740 HB2 0.24 -0.07 0.05 -0.04 3.95 4.12 3dlzA1 SER 740 HB3 0.10 0.11 0.13 -0.04 3.93 4.23 3dlzA1 ASN 741 H 0.07 0.41 -0.22 -0.55 8.53 8.25 3dlzA1 ASN 741 HA 0.23 -0.03 0.54 -0.75 4.76 4.76 3dlzA1 ASN 741 HB2 0.11 0.12 0.20 -0.04 2.88 3.27 3dlzA1 ASN 741 HB3 0.15 -0.00 0.05 -0.04 2.79 2.94 3dlzA1 ASN 741 HD21 0.18 0.49 0.23 -0.04 7.03 7.89 3dlzA1 ASN 741 HD22 0.16 -0.12 0.17 -0.04 7.74 7.92 3dlzA1 VAL 742 H -0.05 0.26 -0.22 -0.55 8.24 7.68 3dlzA1 VAL 742 HA -0.02 0.01 0.37 -0.75 4.13 3.74 3dlzA1 VAL 742 HB -0.50 0.23 0.09 -0.04 2.12 1.89 3dlzA1 VAL 742 HG13 -0.11 0.04 -0.16 -0.04 0.97 0.69 3dlzA1 VAL 742 HG23 0.10 0.02 -0.31 -0.04 0.95 0.72 3dlzA1 LEU 743 H -0.36 0.47 -0.21 -0.55 8.37 7.73 3dlzA1 LEU 743 HA -0.31 0.05 0.37 -0.75 4.35 3.71 3dlzA1 LEU 743 HB2 -0.38 0.09 0.15 -0.04 1.64 1.46 3dlzA1 LEU 743 HB3 -0.52 -0.06 -0.03 -0.04 1.64 0.98 3dlzA1 LEU 743 HG -0.78 0.14 -0.03 -0.04 1.64 0.93 3dlzA1 LEU 743 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.56 3dlzA1 LEU 743 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.55 3dlzA1 TRP 744 H -0.01 0.50 -0.14 -0.55 7.97 7.77 3dlzA1 TRP 744 HA -0.05 -0.00 0.48 -0.75 4.62 4.29 3dlzA1 TRP 744 HB2 -0.02 0.07 0.15 -0.04 3.23 3.40 3dlzA1 TRP 744 HB3 -0.03 0.05 0.02 -0.04 3.23 3.23 3dlzA1 TRP 744 HD1 -0.00 0.13 -0.05 -0.04 7.22 7.25 3dlzA1 TRP 744 HE1 0.04 0.15 -0.23 -0.04 10.20 10.11 3dlzA1 TRP 744 HE3 -0.36 0.14 -0.20 -0.04 7.59 7.12 3dlzA1 TRP 744 HZ2 -0.38 0.21 -0.13 -0.04 7.44 7.10 3dlzA1 TRP 744 HZ3 -1.18 -0.07 -0.18 -0.04 7.13 5.67 3dlzA1 TRP 744 HH2 -0.89 0.07 -0.06 -0.04 7.19 6.27 3dlzA1 LEU 745 H 0.16 0.55 -0.20 -0.55 8.37 8.33 3dlzA1 LEU 745 HA 0.18 0.00 0.37 -0.75 4.35 4.15 3dlzA1 LEU 745 HB2 0.07 0.11 0.13 -0.04 1.64 1.91 3dlzA1 LEU 745 HB3 0.17 -0.02 -0.01 -0.04 1.64 1.73 3dlzA1 LEU 745 HG 0.14 0.05 0.02 -0.04 1.64 1.81 3dlzA1 LEU 745 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 3dlzA1 LEU 745 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.89 3dlzA1 HIS 746 H 0.07 0.59 -0.22 -0.55 8.41 8.30 3dlzA1 HIS 746 HA -0.09 0.02 0.49 -0.75 4.63 4.29 3dlzA1 HIS 746 HB2 -0.18 0.06 0.06 -0.04 3.26 3.16 3dlzA1 HIS 746 HB3 -0.10 0.10 0.14 -0.04 3.20 3.29 3dlzA1 HIS 746 HD2 -0.39 0.02 0.12 -0.04 6.97 6.68 3dlzA1 HIS 746 HE1 -0.29 -0.03 -0.05 -0.04 7.75 7.33 3dlzA1 TYR 747 H 0.14 0.59 -0.05 -0.55 8.29 8.42 3dlzA1 TYR 747 HA 0.21 -0.02 0.46 -0.75 4.56 4.45 3dlzA1 TYR 747 HB2 -0.57 -0.04 0.01 -0.04 3.06 2.42 3dlzA1 TYR 747 HB3 -0.19 0.14 0.17 -0.04 2.98 3.06 3dlzA1 TYR 747 HD2 0.02 0.10 -0.14 -0.04 7.15 7.09 3dlzA1 TYR 747 HE2 -0.00 -0.05 0.01 -0.04 6.85 6.77 3dlzA1 LEU 748 H 0.19 0.58 -0.22 -0.55 8.37 8.37 3dlzA1 LEU 748 HA -0.26 -0.05 0.43 -0.75 4.35 3.71 3dlzA1 LEU 748 HB2 0.15 0.10 0.11 -0.04 1.64 1.96 3dlzA1 LEU 748 HB3 0.10 -0.04 -0.06 -0.04 1.64 1.60 3dlzA1 LEU 748 HG 0.49 0.06 -0.01 -0.04 1.64 2.13 3dlzA1 LEU 748 HD13 0.15 -0.00 -0.13 -0.04 0.93 0.91 3dlzA1 LEU 748 HD23 0.24 -0.01 -0.13 -0.04 0.89 0.95 3dlzA1 THR 749 H 0.05 0.65 -0.05 -0.55 8.28 8.37 3dlzA1 THR 749 HA 0.08 -0.00 0.50 -0.75 4.39 4.22 3dlzA1 THR 749 HB 0.03 0.12 0.18 -0.04 4.32 4.61 3dlzA1 THR 749 HG23 0.19 -0.03 -0.06 -0.04 1.22 1.27 3dlzA1 ASP 750 H -0.08 0.59 -0.20 -0.55 8.40 8.16 3dlzA1 ASP 750 HA -0.27 0.03 0.42 -0.75 4.63 4.06 3dlzA1 ASP 750 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 3dlzA1 ASP 750 HB3 -0.14 0.13 0.19 -0.04 2.70 2.83 3dlzA1 LYS 751 H -0.38 0.44 -0.13 -0.55 8.42 7.79 3dlzA1 LYS 751 HA -0.43 -0.01 0.42 -0.75 4.32 3.54 3dlzA1 LYS 751 HB2 -0.39 0.17 0.17 -0.04 1.87 1.78 3dlzA1 LYS 751 HB3 -0.62 -0.00 -0.03 -0.04 1.79 1.10 3dlzA1 LYS 751 HG2 -1.07 0.11 0.08 -0.04 1.46 0.54 3dlzA1 LYS 751 HG3 -1.29 -0.11 0.03 -0.04 1.46 0.05 3dlzA1 LYS 751 HD2 -2.80 0.04 0.03 -0.04 1.69 -1.08 3dlzA1 LYS 751 HD3 -0.87 0.02 0.03 -0.04 1.68 0.83 3dlzA1 LYS 751 HE2 -0.96 -0.10 0.03 -0.04 2.99 1.91 3dlzA1 LYS 751 HE3 -0.81 0.05 0.03 -0.04 2.99 2.22 3dlzA1 MET 752 H -0.08 0.50 -0.20 -0.55 8.47 8.14 3dlzA1 MET 752 HA 0.06 0.02 0.37 -0.75 4.52 4.22 3dlzA1 MET 752 HB2 0.05 0.00 0.18 -0.04 2.15 2.33 3dlzA1 MET 752 HB3 0.15 0.00 -0.02 -0.04 2.03 2.12 3dlzA1 MET 752 HG2 0.13 0.00 0.01 -0.04 2.63 2.73 3dlzA1 MET 752 HG3 0.07 0.00 0.05 -0.04 2.56 2.64 3dlzA1 MET 752 HE3 0.10 -0.01 -0.07 -0.04 2.10 2.08 3dlzA1 LEU 753 H -0.08 0.45 -0.19 -0.55 8.37 8.00 3dlzA1 LEU 753 HA 0.01 0.04 0.52 -0.75 4.35 4.16 3dlzA1 LEU 753 HB2 -0.24 0.07 0.12 -0.04 1.64 1.55 3dlzA1 LEU 753 HB3 -0.16 -0.05 0.06 -0.04 1.64 1.45 3dlzA1 LEU 753 HG -0.06 0.10 -0.02 -0.04 1.64 1.62 3dlzA1 LEU 753 HD13 -0.23 -0.01 -0.15 -0.04 0.93 0.50 3dlzA1 LEU 753 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3dlzA1 LYS 754 H -0.11 0.23 -0.24 -0.55 8.42 7.75 3dlzA1 LYS 754 HA -0.06 0.22 1.03 -0.75 4.32 4.76 3dlzA1 LYS 754 HB2 -0.16 0.08 0.05 -0.04 1.87 1.80 3dlzA1 LYS 754 HB3 -0.10 -0.07 0.04 -0.04 1.79 1.63 3dlzA1 LYS 754 HG2 -0.11 0.01 -0.06 -0.04 1.46 1.26 3dlzA1 LYS 754 HG3 -0.18 -0.02 -0.20 -0.04 1.46 1.02 3dlzA1 LYS 754 HD2 -0.17 -0.04 -0.04 -0.04 1.69 1.40 3dlzA1 LYS 754 HD3 -0.11 -0.04 -0.02 -0.04 1.68 1.47 3dlzA1 LYS 754 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.80 3dlzA1 LYS 754 HE3 -0.25 0.01 -0.03 -0.04 2.99 2.68 3dlzA1 GLN 755 H -0.07 0.59 0.18 -0.55 8.47 8.63 3dlzA1 GLN 755 HA 0.02 0.15 0.82 -0.75 4.36 4.59 3dlzA1 GLN 755 HB2 -0.27 -0.00 0.14 -0.04 2.15 1.98 3dlzA1 GLN 755 HB3 0.15 -0.04 0.19 -0.04 2.02 2.29 3dlzA1 GLN 755 HG2 -0.02 0.10 -0.07 -0.04 2.40 2.36 3dlzA1 GLN 755 HG3 -0.14 -0.06 -0.34 -0.04 2.39 1.80 3dlzA1 GLN 755 HE21 0.03 -0.07 0.03 -0.04 6.97 6.92 3dlzA1 GLN 755 HE22 0.17 0.07 0.05 -0.04 7.69 7.94 3dlzA1 MET 756 H -0.01 0.17 -0.05 -0.55 8.47 8.04 3dlzA1 MET 756 HA -0.05 0.32 1.14 -0.75 4.52 5.17 3dlzA1 MET 756 HB2 -0.09 0.15 0.12 -0.04 2.15 2.30 3dlzA1 MET 756 HB3 -0.47 -0.02 0.00 -0.04 2.03 1.51 3dlzA1 MET 756 HG2 0.12 0.11 -0.01 -0.04 2.63 2.81 3dlzA1 MET 756 HG3 0.14 -0.02 -0.37 -0.04 2.56 2.27 3dlzA1 MET 756 HE3 0.31 -0.02 -0.24 -0.04 2.10 2.11 3dlzA1 THR 757 H -0.21 0.62 0.40 -0.55 8.28 8.54 3dlzA1 THR 757 HA -0.05 0.10 0.80 -0.75 4.39 4.49 3dlzA1 THR 757 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 3dlzA1 THR 757 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 3dlzA1 PHE 758 H 0.19 0.10 0.12 -0.55 8.34 8.20 3dlzA1 PHE 758 HA 0.01 0.34 0.56 -0.75 4.62 4.77 3dlzA1 PHE 758 HB2 0.00 0.03 0.03 -0.04 3.15 3.18 3dlzA1 PHE 758 HB3 0.00 -0.02 -0.25 -0.04 3.06 2.76 3dlzA1 PHE 758 HD2 0.01 -0.04 -0.28 -0.04 7.28 6.93 3dlzA1 PHE 758 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 3dlzA1 PHE 758 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 3dlzA1 LYS 759 H 0.13 0.60 0.24 -0.55 8.42 8.84 3dlzA1 LYS 759 HA 0.04 0.10 0.29 -0.75 4.32 4.00 3dlzA1 LYS 759 HB2 0.06 -0.07 0.15 -0.04 1.87 1.97 3dlzA1 LYS 759 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3dlzA1 LYS 759 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 3dlzA1 LYS 759 HG3 0.02 0.08 -0.23 -0.04 1.46 1.30 3dlzA1 LYS 759 HD2 0.01 -0.06 0.02 -0.04 1.69 1.63 3dlzA1 LYS 759 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3dlzA1 LYS 759 HE2 0.03 0.06 -0.11 -0.04 2.99 2.92 3dlzA1 LYS 759 HE3 0.03 -0.08 0.00 -0.04 2.99 2.90 3dlzA1 THR 760 H 0.11 0.56 0.07 -0.55 8.28 8.47 3dlzA1 THR 760 HA 0.04 0.17 0.73 -0.75 4.39 4.57 3dlzA1 THR 760 HB 0.02 -0.09 0.15 -0.04 4.32 4.36 3dlzA1 THR 760 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 3dlzA1 LYS 761 H 0.12 0.43 -0.62 -0.55 8.42 7.80 3dlzA1 LYS 761 HA 0.12 0.05 0.30 -0.75 4.32 4.04 3dlzA1 LYS 761 HB2 0.03 0.05 -0.07 -0.04 1.87 1.84 3dlzA1 LYS 761 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 3dlzA1 LYS 761 HG2 0.06 0.21 -0.05 -0.04 1.46 1.64 3dlzA1 LYS 761 HG3 0.03 0.02 -0.20 -0.04 1.46 1.27 3dlzA1 LYS 761 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3dlzA1 LYS 761 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 3dlzA1 LYS 761 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 3dlzA1 LYS 761 HE3 0.03 0.10 0.00 -0.04 2.99 3.08 3dlzA1 CYS 762 H 0.01 0.19 0.02 -0.55 8.50 8.17 3dlzA1 CYS 762 HA -0.06 -0.04 0.62 -0.75 4.58 4.36 3dlzA1 CYS 762 HB2 -0.04 0.09 -0.24 -0.04 2.97 2.75 3dlzA1 CYS 762 HB3 -0.01 0.05 0.14 -0.04 2.97 3.10 3dlzA1 ASN 763 H -0.02 0.10 0.14 -0.55 8.53 8.21 3dlzA1 ASN 763 HA -0.01 0.23 0.58 -0.75 4.76 4.82 3dlzA1 ASN 763 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 3dlzA1 ASN 763 HB3 -0.00 0.02 0.15 -0.04 2.79 2.91 3dlzA1 ASN 763 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 3dlzA1 ASN 763 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 3dlzA1 THR 764 H -0.02 -0.02 0.12 -0.55 8.28 7.80 3dlzA1 THR 764 HA -0.01 0.38 1.02 -0.75 4.39 5.03 3dlzA1 THR 764 HB -0.01 0.09 0.18 -0.04 4.32 4.55 3dlzA1 THR 764 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 3dlzA1 PRO 765 HA -0.02 0.13 0.48 -0.51 4.44 4.52 3dlzA1 PRO 765 HB2 -0.01 0.01 0.10 -0.04 2.28 2.33 3dlzA1 PRO 765 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 3dlzA1 PRO 765 HG2 -0.01 0.09 0.11 -0.04 2.03 2.18 3dlzA1 PRO 765 HG3 -0.01 0.10 0.09 -0.04 2.03 2.16 3dlzA1 PRO 765 HD2 -0.01 0.09 0.25 -0.04 3.68 3.97 3dlzA1 PRO 765 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 3dlzA1 ALA 766 H -0.02 0.15 -0.12 -0.55 8.40 7.87 3dlzA1 ALA 766 HA -0.02 0.14 0.39 -0.75 4.34 4.09 3dlzA1 ALA 766 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3dlzA1 MET 767 H -0.03 0.07 -0.22 -0.55 8.47 7.74 3dlzA1 MET 767 HA -0.07 0.06 0.50 -0.75 4.52 4.25 3dlzA1 MET 767 HB2 -0.05 -0.11 0.12 -0.04 2.15 2.07 3dlzA1 MET 767 HB3 -0.10 0.06 0.09 -0.04 2.03 2.04 3dlzA1 MET 767 HG2 -0.04 -0.00 0.05 -0.04 2.63 2.60 3dlzA1 MET 767 HG3 -0.05 0.10 0.05 -0.04 2.56 2.62 3dlzA1 MET 767 HE3 -0.04 0.04 -0.16 -0.04 2.10 1.91 3dlzA1 LYS 768 H -0.04 0.54 -0.10 -0.55 8.42 8.27 3dlzA1 LYS 768 HA -0.04 0.05 0.45 -0.75 4.32 4.02 3dlzA1 LYS 768 HB2 -0.02 0.07 0.11 -0.04 1.87 1.98 3dlzA1 LYS 768 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.72 3dlzA1 LYS 768 HG2 -0.02 0.05 0.01 -0.04 1.46 1.45 3dlzA1 LYS 768 HG3 -0.03 -0.05 -0.11 -0.04 1.46 1.23 3dlzA1 LYS 768 HD2 -0.01 -0.05 -0.14 -0.04 1.69 1.45 3dlzA1 LYS 768 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 3dlzA1 LYS 768 HE2 -0.01 -0.12 -0.29 -0.04 2.99 2.53 3dlzA1 LYS 768 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3dlzA1 GLN 769 H -0.03 0.46 -0.24 -0.55 8.47 8.11 3dlzA1 GLN 769 HA -0.02 0.06 0.54 -0.75 4.36 4.18 3dlzA1 GLN 769 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 3dlzA1 GLN 769 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 3dlzA1 GLN 769 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.34 3dlzA1 GLN 769 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.24 3dlzA1 GLN 769 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 3dlzA1 GLN 769 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 3dlzA1 ILE 770 H -0.05 0.43 -0.08 -0.55 8.25 8.00 3dlzA1 ILE 770 HA -0.05 0.06 0.44 -0.75 4.18 3.87 3dlzA1 ILE 770 HB -0.10 0.05 0.10 -0.04 1.89 1.91 3dlzA1 ILE 770 HG12 -0.05 0.32 0.15 -0.04 1.49 1.87 3dlzA1 ILE 770 HG13 -0.06 0.00 -0.05 -0.04 1.21 1.05 3dlzA1 ILE 770 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 3dlzA1 ILE 770 HD13 -0.04 0.00 0.00 -0.04 0.88 0.81 3dlzA1 LYS 771 H -0.08 0.51 -0.14 -0.55 8.42 8.16 3dlzA1 LYS 771 HA -0.07 -0.00 0.39 -0.75 4.32 3.89 3dlzA1 LYS 771 HB2 -0.09 -0.02 0.14 -0.04 1.87 1.85 3dlzA1 LYS 771 HB3 -0.05 0.15 0.16 -0.04 1.79 2.01 3dlzA1 LYS 771 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.25 3dlzA1 LYS 771 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 3dlzA1 LYS 771 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3dlzA1 LYS 771 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 3dlzA1 LYS 771 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 3dlzA1 LYS 771 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 3dlzA1 ARG 772 H -0.03 0.48 -0.17 -0.55 8.46 8.18 3dlzA1 ARG 772 HA -0.01 0.02 0.45 -0.75 4.34 4.04 3dlzA1 ARG 772 HB2 -0.01 0.09 0.18 -0.04 1.90 2.12 3dlzA1 ARG 772 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 3dlzA1 ARG 772 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 3dlzA1 ARG 772 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 3dlzA1 ARG 772 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 3dlzA1 ARG 772 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3dlzA1 LYS 773 H -0.03 0.57 -0.17 -0.55 8.42 8.24 3dlzA1 LYS 773 HA 0.01 -0.00 0.56 -0.75 4.32 4.13 3dlzA1 LYS 773 HB2 -0.05 0.10 0.24 -0.04 1.87 2.12 3dlzA1 LYS 773 HB3 -0.06 -0.05 0.02 -0.04 1.79 1.65 3dlzA1 LYS 773 HG2 -0.02 0.11 0.03 -0.04 1.46 1.54 3dlzA1 LYS 773 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.34 3dlzA1 LYS 773 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3dlzA1 LYS 773 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 3dlzA1 LYS 773 HE2 -0.04 0.08 -0.10 -0.04 2.99 2.90 3dlzA1 LYS 773 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.85 3dlzA1 ILE 774 H -0.03 0.65 -0.03 -0.55 8.25 8.29 3dlzA1 ILE 774 HA 0.01 -0.00 0.48 -0.75 4.18 3.91 3dlzA1 ILE 774 HB -0.02 0.09 0.13 -0.04 1.89 2.05 3dlzA1 ILE 774 HG12 -0.10 -0.04 -0.02 -0.04 1.49 1.29 3dlzA1 ILE 774 HG13 -0.08 0.15 0.03 -0.04 1.21 1.27 3dlzA1 ILE 774 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.85 3dlzA1 ILE 774 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 3dlzA1 GLN 775 H 0.01 0.65 -0.07 -0.55 8.47 8.51 3dlzA1 GLN 775 HA 0.01 0.01 0.50 -0.75 4.36 4.13 3dlzA1 GLN 775 HB2 0.01 0.13 0.21 -0.04 2.15 2.45 3dlzA1 GLN 775 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 3dlzA1 GLN 775 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.32 3dlzA1 GLN 775 HG3 -0.03 0.12 0.09 -0.04 2.39 2.53 3dlzA1 GLN 775 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3dlzA1 GLN 775 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 3dlzA1 GLU 776 H 0.06 0.66 -0.09 -0.55 8.60 8.68 3dlzA1 GLU 776 HA 0.08 0.02 0.46 -0.75 4.29 4.10 3dlzA1 GLU 776 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 3dlzA1 GLU 776 HB3 0.09 0.09 0.14 -0.04 1.99 2.27 3dlzA1 GLU 776 HG2 0.08 -0.03 0.02 -0.04 2.34 2.38 3dlzA1 GLU 776 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.33 3dlzA1 PHE 777 H 0.19 0.59 -0.17 -0.55 8.34 8.40 3dlzA1 PHE 777 HA -0.11 -0.05 0.48 -0.75 4.62 4.18 3dlzA1 PHE 777 HB2 -0.23 0.05 0.14 -0.04 3.15 3.07 3dlzA1 PHE 777 HB3 -0.11 0.23 0.21 -0.04 3.06 3.35 3dlzA1 PHE 777 HD2 -0.96 -0.00 -0.02 -0.04 7.28 6.26 3dlzA1 PHE 777 HE2 -0.31 -0.00 -0.07 -0.04 7.38 6.96 3dlzA1 PHE 777 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 3dlzA1 HIS 778 H 0.20 0.68 -0.07 -0.55 8.41 8.67 3dlzA1 HIS 778 HA -0.12 -0.05 0.42 -0.75 4.63 4.12 3dlzA1 HIS 778 HB2 -0.04 0.04 0.10 -0.04 3.26 3.32 3dlzA1 HIS 778 HB3 -0.02 0.21 0.18 -0.04 3.20 3.52 3dlzA1 HIS 778 HD2 -0.37 -0.05 -0.10 -0.04 6.97 6.41 3dlzA1 HIS 778 HE1 -0.13 -0.02 -0.05 -0.04 7.75 7.50 3dlzA1 ARG 779 H 0.12 0.44 -0.31 -0.55 8.46 8.16 3dlzA1 ARG 779 HA 0.06 0.04 0.40 -0.75 4.34 4.08 3dlzA1 ARG 779 HB2 0.08 0.00 0.08 -0.04 1.90 2.02 3dlzA1 ARG 779 HB3 0.06 0.00 0.09 -0.04 1.80 1.91 3dlzA1 ARG 779 HG2 0.14 -0.05 -0.02 -0.04 1.67 1.70 3dlzA1 ARG 779 HG3 0.13 0.20 0.02 -0.04 1.67 1.98 3dlzA1 ARG 779 HD2 0.05 0.00 -0.00 -0.04 3.22 3.22 3dlzA1 ARG 779 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.17 3dlzA1 THR 780 H 0.03 0.31 -0.32 -0.55 8.28 7.75 3dlzA1 THR 780 HA 0.10 0.18 0.97 -0.75 4.39 4.88 3dlzA1 THR 780 HB 0.28 -0.08 0.03 -0.04 4.32 4.51 3dlzA1 THR 780 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 3dlzA1 MET 781 H -0.15 0.60 0.14 -0.55 8.47 8.50 3dlzA1 MET 781 HA -0.15 0.00 0.21 -0.75 4.52 3.82 3dlzA1 MET 781 HB2 -0.53 -0.09 0.02 -0.04 2.15 1.52 3dlzA1 MET 781 HB3 -1.23 0.03 0.09 -0.04 2.03 0.89 3dlzA1 MET 781 HG2 -0.21 0.13 0.11 -0.04 2.63 2.62 3dlzA1 MET 781 HG3 -0.22 -0.05 -0.17 -0.04 2.56 2.09 3dlzA1 MET 781 HE3 -0.25 0.02 -0.31 -0.04 2.10 1.52 3dlzA1 LEU 782 H -0.08 0.18 -0.33 -0.55 8.37 7.59 3dlzA1 LEU 782 HA 0.02 0.07 0.47 -0.75 4.35 4.16 3dlzA1 LEU 782 HB2 -0.11 0.05 -0.05 -0.04 1.64 1.50 3dlzA1 LEU 782 HB3 0.01 -0.00 0.06 -0.04 1.64 1.67 3dlzA1 LEU 782 HG -0.67 0.04 -0.01 -0.04 1.64 0.96 3dlzA1 LEU 782 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.35 3dlzA1 LEU 782 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.37 3dlzA1 ASN 783 H 0.20 0.52 -0.42 -0.55 8.53 8.28 3dlzA1 ASN 783 HA 0.02 0.13 0.71 -0.75 4.76 4.87 3dlzA1 ASN 783 HB2 0.07 0.16 0.12 -0.04 2.88 3.18 3dlzA1 ASN 783 HB3 -0.09 -0.06 0.17 -0.04 2.79 2.77 3dlzA1 ASN 783 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 3dlzA1 ASN 783 HD22 0.05 0.03 0.08 -0.04 7.74 7.86 3dlzA1 PHE 784 H 0.38 0.44 -0.38 -0.55 8.34 8.23 3dlzA1 PHE 784 HA 0.06 0.12 0.76 -0.75 4.62 4.81 3dlzA1 PHE 784 HB2 0.09 0.21 0.07 -0.04 3.15 3.48 3dlzA1 PHE 784 HB3 0.11 -0.21 -0.03 -0.04 3.06 2.89 3dlzA1 PHE 784 HD2 0.10 -0.03 -0.30 -0.04 7.28 7.01 3dlzA1 PHE 784 HE2 0.09 0.03 -0.27 -0.04 7.38 7.20 3dlzA1 PHE 784 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.06 3dlzA1 SER 785 H 0.19 0.08 0.12 -0.55 8.46 8.30 3dlzA1 SER 785 HA 0.12 0.20 0.27 -0.75 4.49 4.33 3dlzA1 SER 785 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 3dlzA1 SER 785 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 3dlzA1 SER 786 H 0.21 0.20 -0.06 -0.55 8.46 8.27 3dlzA1 SER 786 HA 0.11 0.24 0.44 -0.75 4.49 4.53 3dlzA1 SER 786 HB2 0.10 0.02 0.08 -0.04 3.95 4.11 3dlzA1 SER 786 HB3 0.07 0.23 -0.38 -0.04 3.93 3.80 3dlzA1 ALA 787 H 0.12 0.25 0.10 -0.55 8.40 8.32 3dlzA1 ALA 787 HA 0.11 0.12 0.60 -0.75 4.34 4.42 3dlzA1 ALA 787 HB3 0.11 0.08 0.01 -0.04 1.41 1.57 3dlzA1 THR 788 H 0.13 0.08 -0.16 -0.55 8.28 7.79 3dlzA1 THR 788 HA 0.09 0.15 0.34 -0.75 4.39 4.22 3dlzA1 THR 788 HB 0.12 -0.07 0.01 -0.04 4.32 4.35 3dlzA1 THR 788 HG23 0.10 0.04 -0.11 -0.04 1.22 1.21 3dlzA1 ASP 789 H 0.15 -0.02 -0.26 -0.55 8.40 7.73 3dlzA1 ASP 789 HA 0.19 0.13 0.39 -0.75 4.63 4.59 3dlzA1 ASP 789 HB2 0.16 0.00 0.09 -0.04 2.71 2.91 3dlzA1 ASP 789 HB3 0.28 -0.07 0.12 -0.04 2.70 2.99 3dlzA1 LEU 790 H 0.21 0.44 -0.19 -0.55 8.37 8.28 3dlzA1 LEU 790 HA 0.01 0.01 0.37 -0.75 4.35 3.99 3dlzA1 LEU 790 HB2 0.16 0.09 0.16 -0.04 1.64 2.01 3dlzA1 LEU 790 HB3 0.31 0.01 -0.04 -0.04 1.64 1.88 3dlzA1 LEU 790 HG 0.10 -0.01 0.02 -0.04 1.64 1.70 3dlzA1 LEU 790 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.91 3dlzA1 LEU 790 HD23 -0.52 0.01 0.02 -0.04 0.89 0.36 3dlzA1 LEU 791 H 0.13 0.52 -0.21 -0.55 8.37 8.27 3dlzA1 LEU 791 HA 0.02 0.01 0.24 -0.75 4.35 3.87 3dlzA1 LEU 791 HB2 -0.07 -0.01 -0.03 -0.04 1.64 1.49 3dlzA1 LEU 791 HB3 0.06 0.05 0.11 -0.04 1.64 1.81 3dlzA1 LEU 791 HG 0.08 0.06 -0.18 -0.04 1.64 1.56 3dlzA1 LEU 791 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 3dlzA1 LEU 791 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3dlzA1 CYS 792 H 0.17 0.40 -0.24 -0.55 8.50 8.28 3dlzA1 CYS 792 HA 0.14 0.09 0.31 -0.75 4.58 4.36 3dlzA1 CYS 792 HB2 0.14 0.02 0.07 -0.04 2.97 3.16 3dlzA1 CYS 792 HB3 0.12 -0.04 0.02 -0.04 2.97 3.02 3dlzA1 GLN 793 H 0.24 0.24 -0.25 -0.55 8.47 8.16 3dlzA1 GLN 793 HA 0.16 0.19 0.89 -0.75 4.36 4.84 3dlzA1 GLN 793 HB2 0.48 0.07 0.00 -0.04 2.15 2.66 3dlzA1 GLN 793 HB3 0.24 -0.07 0.01 -0.04 2.02 2.17 3dlzA1 GLN 793 HG2 0.17 -0.07 -0.23 -0.04 2.40 2.23 3dlzA1 GLN 793 HG3 0.14 -0.09 -0.05 -0.04 2.39 2.35 3dlzA1 GLN 793 HE21 0.07 -0.01 -0.06 -0.04 6.97 6.93 3dlzA1 GLN 793 HE22 0.09 -0.06 -0.14 -0.04 7.69 7.54 3dlzA1 HIS 794 H 0.25 0.57 0.09 -0.55 8.41 8.78 3dlzA1 HIS 794 HA 0.08 0.04 0.38 -0.75 4.63 4.39 3dlzA1 HIS 794 HB2 -0.41 -0.01 0.14 -0.04 3.26 2.94 3dlzA1 HIS 794 HB3 -0.23 0.01 0.03 -0.04 3.20 2.97 3dlzA1 HIS 794 HD2 -1.11 0.04 -0.09 -0.04 6.97 5.75 3dlzA1 HIS 794 HE1 0.03 0.06 -0.06 -0.04 7.75 7.74 3dlzA1 SER 795 H -0.42 0.13 0.16 -0.55 8.46 7.79 3dlzA1 SER 795 HA -0.02 0.12 0.29 -0.75 4.49 4.13 3dlzA1 SER 795 HB2 -0.04 0.01 0.07 -0.04 3.95 3.94 3dlzA1 SER 795 HB3 -0.10 0.05 0.13 -0.04 3.93 3.96 3dlzA1 LEU 796 H 0.37 0.04 -0.27 -0.55 8.37 7.96 3dlzA1 LEU 796 HA -0.20 0.03 0.28 -0.75 4.35 3.71 3dlzA1 LEU 796 HB2 -0.44 -0.02 0.03 -0.04 1.64 1.16 3dlzA1 LEU 796 HB3 -1.40 0.02 -0.06 -0.04 1.64 0.17 3dlzA1 LEU 796 HG -0.75 0.06 -0.14 -0.04 1.64 0.78 3dlzA1 LEU 796 HD13 -0.25 -0.00 -0.05 -0.04 0.93 0.58 3dlzA1 LEU 796 HD23 -1.27 -0.01 -0.07 -0.04 0.89 -0.50 3dlzA1 PHE 797 H -0.22 0.36 -0.54 -0.55 8.34 7.39 3dlzA1 PHE 797 HA -0.30 0.14 0.70 -0.75 4.62 4.40 3dlzA1 PHE 797 HB2 -0.14 0.22 0.03 -0.04 3.15 3.22 3dlzA1 PHE 797 HB3 -0.48 -0.03 0.16 -0.04 3.06 2.67 3dlzA1 PHE 797 HD2 -0.46 0.19 -0.14 -0.04 7.28 6.82 3dlzA1 PHE 797 HE2 -0.22 -0.05 -0.21 -0.04 7.38 6.86 3dlzA1 PHE 797 HZ -0.41 -0.03 -0.20 -0.04 7.32 6.64 3dlzA1 LYS 798 H 0.01 0.36 -0.31 -0.55 8.42 7.93 3dlzA1 LYS 798 HA 0.09 0.21 0.56 -0.75 4.32 4.43 3dlzA1 LYS 798 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 3dlzA1 LYS 798 HB3 0.04 -0.03 0.03 -0.04 1.79 1.80 3dlzA1 LYS 798 HG2 0.08 0.09 -0.32 -0.04 1.46 1.27 3dlzA1 LYS 798 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 3dlzA1 LYS 798 HD2 0.04 -0.01 -0.22 -0.04 1.69 1.46 3dlzA1 LYS 798 HD3 0.03 -0.07 -0.05 -0.04 1.68 1.55 3dlzA1 LYS 798 HE2 0.06 -0.05 -0.06 -0.04 2.99 2.90 3dlzA1 LYS 798 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.91