============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 4 1.040 -29.595 -83.634 -1.269 -99.200 -91.000 TRP6 4 1.020 -28.743 -82.086 0.305 -99.200 -91.000 TRP 7 1.040 -25.494 -90.008 -0.147 -99.200 -91.000 TRP6 7 1.020 -25.338 -88.171 -1.635 -99.200 -91.000 TYR 15 0.840 -25.305 -82.153 -2.635 -99.200 -91.000 PHE 24 1.000 -32.418 -80.014 3.829 -99.200 -91.000 PHE 58 1.000 -11.444 -71.017 -7.449 -99.200 -91.000 PHE 64 1.000 -16.155 -71.660 -13.523 -99.200 -91.000 TYR 81 0.840 -26.198 -74.810 15.061 -99.200 -91.000 PHE 85 1.000 -23.864 -75.820 20.863 -99.200 -91.000 HIS 109 0.900 -10.984 -48.014 -5.916 -99.200 -91.000 TYR 125 0.840 -3.579 -69.614 4.468 -99.200 -91.000 PHE 176 1.000 3.864 -54.606 13.476 -99.200 -91.000 HIS 191 0.900 4.464 -47.343 -5.538 -99.200 -91.000 TYR 200 0.840 8.564 -54.867 7.454 -99.200 -91.000 TYR 206 0.840 1.783 -56.570 -7.455 -99.200 -91.000 PHE 229 1.000 7.540 -65.993 -1.778 -99.200 -91.000 TYR 237 0.840 9.318 -57.474 -5.243 -99.200 -91.000 HIS 244 0.900 10.249 -50.473 -14.647 -99.200 -91.000 PHE 264 1.000 -6.479 -29.778 -30.232 -99.200 -91.000 PHE 266 1.000 -10.211 -26.081 -33.041 -99.200 -91.000 TRP 268 1.040 -9.466 -22.596 -29.813 -99.200 -91.000 TRP6 268 1.020 -11.168 -23.739 -28.639 -99.200 -91.000 TYR 271 0.840 -15.282 -25.194 -32.117 -99.200 -91.000 HIS 277 0.900 -31.994 -26.502 -23.894 -99.200 -91.000 TYR 294 0.840 -28.977 -45.346 -20.434 -99.200 -91.000 TRP 297 1.040 -25.540 -56.046 -17.068 -99.200 -91.000 TRP6 297 1.020 -26.212 -56.670 -14.891 -99.200 -91.000 PHE 300 1.000 -22.735 -58.598 -11.802 -99.200 -91.000 PHE 301 1.000 -21.617 -61.392 -16.531 -99.200 -91.000 TRP 304 1.040 -19.749 -61.425 -8.983 -99.200 -91.000 TRP6 304 1.020 -20.309 -62.265 -6.850 -99.200 -91.000 TYR 310 0.840 -24.889 -58.546 -21.169 -99.200 -91.000 PHE 327 1.000 -27.708 -60.577 -17.210 -99.200 -91.000 PHE 352 1.000 -20.974 -24.813 -12.985 -99.200 -91.000 TYR 364 0.840 -14.979 -16.454 -17.226 -99.200 -91.000 HIS 371 0.900 -16.724 -13.430 -8.634 -99.200 -91.000 HIS 377 0.900 -6.241 -24.520 -10.338 -99.200 -91.000 HIS 378 0.900 -8.391 -30.032 -15.845 -99.200 -91.000 PHE 388 1.000 0.579 -37.976 -32.506 -99.200 -91.000 TYR 391 0.840 -2.755 -34.238 -27.767 -99.200 -91.000 PHE 396 1.000 -8.590 -31.661 -25.830 -99.200 -91.000 TYR 407 0.840 -21.474 -21.704 -22.686 -99.200 -91.000 PHE 411 1.000 -20.087 -37.068 -14.233 -99.200 -91.000 PHE 426 1.000 -28.030 -58.501 1.329 -99.200 -91.000 HIS 430 0.900 -22.155 -64.027 10.439 -99.200 -91.000 TYR 433 0.840 -24.666 -64.785 -4.581 -99.200 -91.000 PHE 449 1.000 -28.113 -40.709 -12.026 -99.200 -91.000 TYR 452 0.840 -30.822 -41.189 -17.529 -99.200 -91.000 HIS 454 0.900 -20.820 -37.688 -21.660 -99.200 -91.000 TYR 461 0.840 -29.833 -31.969 -18.014 -99.200 -91.000 TRP 462 1.040 -22.508 -28.347 -24.099 -99.200 -91.000 TRP6 462 1.020 -20.610 -28.595 -22.716 -99.200 -91.000 TYR 464 0.840 -22.118 -32.196 -27.288 -99.200 -91.000 TYR 480 0.840 -19.705 -40.552 -25.791 -99.200 -91.000 TYR 489 0.840 -11.246 -42.416 -14.816 -99.200 -91.000 HIS 495 0.900 -6.890 -39.421 -7.270 -99.200 -91.000 TRP 502 1.040 -17.026 -33.974 -4.567 -99.200 -91.000 TRP6 502 1.020 -18.613 -35.204 -3.333 -99.200 -91.000 HIS 510 0.900 -27.487 -28.831 -5.074 -99.200 -91.000 PHE 519 1.000 -9.000 -33.607 -1.534 -99.200 -91.000 TRP 522 1.040 -20.482 -42.857 2.348 -99.200 -91.000 TRP6 522 1.020 -22.679 -42.021 2.615 -99.200 -91.000 TRP 530 1.040 -13.413 -32.226 -14.373 -99.200 -91.000 TRP6 530 1.020 -13.585 -30.146 -13.267 -99.200 -91.000 TYR 531 0.840 -21.011 -34.322 -17.913 -99.200 -91.000 PHE 532 1.000 -12.962 -30.860 -20.377 -99.200 -91.000 HIS 534 0.900 -12.222 -29.046 -29.897 -99.200 -91.000 TYR 539 0.840 -12.129 -40.140 -22.128 -99.200 -91.000 TYR 540 0.840 -4.649 -35.517 -22.010 -99.200 -91.000 TYR 553 0.840 -1.774 -28.772 -9.831 -99.200 -91.000 TRP 567 1.040 -2.533 -34.528 -2.541 -99.200 -91.000 TRP6 567 1.020 -4.355 -35.863 -1.841 -99.200 -91.000 TYR 574 0.840 10.486 -34.379 -9.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iv9A1 GLN 651 HA -0.07 -0.01 0.13 -0.75 4.36 3.66 3iv9A1 GLN 651 HB2 -0.08 -0.04 -0.02 -0.04 2.15 1.97 3iv9A1 GLN 651 HB3 -0.05 -0.01 -0.04 -0.04 2.02 1.88 3iv9A1 GLN 651 HG2 -0.04 0.01 0.02 -0.04 2.40 2.34 3iv9A1 GLN 651 HG3 -0.07 0.01 0.01 -0.04 2.39 2.31 3iv9A1 GLN 651 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 3iv9A1 GLN 651 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 3iv9A1 ALA 652 H -0.23 0.23 0.02 -0.55 8.40 7.87 3iv9A1 ALA 652 HA -0.06 0.15 0.85 -0.75 4.34 4.53 3iv9A1 ALA 652 HB3 -0.25 0.00 0.11 -0.04 1.41 1.23 3iv9A1 GLU 653 H -0.07 0.27 0.10 -0.55 8.60 8.35 3iv9A1 GLU 653 HA -0.24 0.12 0.27 -0.75 4.29 3.69 3iv9A1 GLU 653 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 3iv9A1 GLU 653 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 3iv9A1 GLU 653 HG2 0.17 0.01 -0.02 -0.04 2.34 2.45 3iv9A1 GLU 653 HG3 0.14 -0.00 -0.15 -0.04 2.34 2.29 3iv9A1 TRP 654 H -0.18 0.02 -0.45 -0.55 7.97 6.81 3iv9A1 TRP 654 HA -3.42 0.21 0.69 -0.75 4.62 1.35 3iv9A1 TRP 654 HB2 -0.94 0.02 0.06 -0.04 3.23 2.32 3iv9A1 TRP 654 HB3 -0.67 0.02 -0.00 -0.04 3.23 2.53 3iv9A1 TRP 654 HD1 -0.30 -0.07 -0.03 -0.04 7.22 6.78 3iv9A1 TRP 654 HE1 -0.07 0.02 -0.03 -0.04 10.20 10.08 3iv9A1 TRP 654 HE3 -0.56 -0.02 -0.06 -0.04 7.59 6.92 3iv9A1 TRP 654 HZ2 0.40 -0.00 -0.05 -0.04 7.44 7.75 3iv9A1 TRP 654 HZ3 0.08 0.06 -0.06 -0.04 7.13 7.18 3iv9A1 TRP 654 HH2 0.46 -0.10 -0.07 -0.04 7.19 7.43 3iv9A1 ARG 655 H -1.05 0.36 -0.14 -0.55 8.46 7.08 3iv9A1 ARG 655 HA -1.12 0.06 0.55 -0.75 4.34 3.07 3iv9A1 ARG 655 HB2 -0.72 0.09 0.14 -0.04 1.90 1.37 3iv9A1 ARG 655 HB3 -0.77 0.01 0.19 -0.04 1.80 1.18 3iv9A1 ARG 655 HG2 -1.70 -0.10 0.02 -0.04 1.67 -0.15 3iv9A1 ARG 655 HG3 -0.95 0.01 0.04 -0.04 1.67 0.74 3iv9A1 ARG 655 HD2 -2.57 0.02 -0.12 -0.04 3.22 0.51 3iv9A1 ARG 655 HD3 -2.06 -0.03 -0.04 -0.04 3.22 1.05 3iv9A1 SER 656 H -0.92 0.13 -0.91 -0.55 8.46 6.21 3iv9A1 SER 656 HA -0.27 0.19 0.81 -0.75 4.49 4.46 3iv9A1 SER 656 HB2 -0.16 -0.04 0.11 -0.04 3.95 3.82 3iv9A1 SER 656 HB3 -0.29 0.02 -0.14 -0.04 3.93 3.47 3iv9A1 TRP 657 H -0.19 0.20 -0.29 -0.55 7.97 7.15 3iv9A1 TRP 657 HA -0.03 0.21 0.83 -0.75 4.62 4.88 3iv9A1 TRP 657 HB2 -0.00 0.03 -0.07 -0.04 3.23 3.15 3iv9A1 TRP 657 HB3 0.01 -0.11 0.10 -0.04 3.23 3.19 3iv9A1 TRP 657 HD1 -0.01 0.13 -0.07 -0.04 7.22 7.23 3iv9A1 TRP 657 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.14 3iv9A1 TRP 657 HE3 0.14 -0.02 -0.05 -0.04 7.59 7.62 3iv9A1 TRP 657 HZ2 0.09 -0.02 -0.10 -0.04 7.44 7.36 3iv9A1 TRP 657 HZ3 0.24 -0.03 0.01 -0.04 7.13 7.31 3iv9A1 TRP 657 HH2 0.20 -0.02 -0.07 -0.04 7.19 7.25 3iv9A1 GLU 658 H 0.19 0.15 0.13 -0.55 8.60 8.52 3iv9A1 GLU 658 HA 0.06 0.15 0.50 -0.75 4.29 4.24 3iv9A1 GLU 658 HB2 0.05 -0.00 0.09 -0.04 2.09 2.18 3iv9A1 GLU 658 HB3 0.05 0.13 0.13 -0.04 1.99 2.27 3iv9A1 GLU 658 HG2 0.07 0.05 0.17 -0.04 2.34 2.58 3iv9A1 GLU 658 HG3 0.07 -0.31 0.07 -0.04 2.34 2.13 3iv9A1 VAL 659 H 0.03 0.25 0.19 -0.55 8.24 8.16 3iv9A1 VAL 659 HA 0.04 0.08 0.35 -0.75 4.13 3.84 3iv9A1 VAL 659 HB -0.00 0.08 0.14 -0.04 2.12 2.29 3iv9A1 VAL 659 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 3iv9A1 VAL 659 HG23 0.03 0.03 0.13 -0.04 0.95 1.10 3iv9A1 ASN 660 H 0.06 0.02 -0.75 -0.55 8.53 7.31 3iv9A1 ASN 660 HA 0.07 0.20 0.74 -0.75 4.76 5.01 3iv9A1 ASN 660 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 3iv9A1 ASN 660 HB3 0.04 0.06 0.06 -0.04 2.79 2.91 3iv9A1 ASN 660 HD21 0.03 0.06 0.01 -0.04 7.03 7.09 3iv9A1 ASN 660 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 3iv9A1 LYS 661 H 0.12 0.82 0.06 -0.55 8.42 8.88 3iv9A1 LYS 661 HA 0.09 0.23 0.89 -0.75 4.32 4.77 3iv9A1 LYS 661 HB2 0.10 -0.01 0.13 -0.04 1.87 2.05 3iv9A1 LYS 661 HB3 -0.01 0.03 0.08 -0.04 1.79 1.86 3iv9A1 LYS 661 HG2 -0.01 0.08 0.02 -0.04 1.46 1.51 3iv9A1 LYS 661 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.28 3iv9A1 LYS 661 HD2 -0.07 -0.06 0.04 -0.04 1.69 1.56 3iv9A1 LYS 661 HD3 -0.17 0.03 0.03 -0.04 1.68 1.53 3iv9A1 LYS 661 HE2 -0.05 0.04 0.00 -0.04 2.99 2.94 3iv9A1 LYS 661 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3iv9A1 ARG 662 H 0.21 0.25 -0.07 -0.55 8.46 8.29 3iv9A1 ARG 662 HA 0.57 0.16 0.63 -0.75 4.34 4.95 3iv9A1 ARG 662 HB2 0.13 0.01 -0.01 -0.04 1.90 1.99 3iv9A1 ARG 662 HB3 0.18 -0.03 -0.00 -0.04 1.80 1.91 3iv9A1 ARG 662 HG2 -0.02 0.40 0.11 -0.04 1.67 2.11 3iv9A1 ARG 662 HG3 0.44 -0.12 -0.16 -0.04 1.67 1.79 3iv9A1 ARG 662 HD2 -0.09 -0.33 -0.12 -0.04 3.22 2.63 3iv9A1 ARG 662 HD3 0.04 -0.04 -0.62 -0.04 3.22 2.56 3iv9A1 LEU 663 H 0.18 0.13 -0.32 -0.55 8.37 7.81 3iv9A1 LEU 663 HA 0.20 0.07 0.43 -0.75 4.35 4.30 3iv9A1 LEU 663 HB2 0.11 0.36 0.23 -0.04 1.64 2.30 3iv9A1 LEU 663 HB3 0.11 0.02 -0.00 -0.04 1.64 1.73 3iv9A1 LEU 663 HG 0.09 -0.00 -0.27 -0.04 1.64 1.42 3iv9A1 LEU 663 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 3iv9A1 LEU 663 HD23 0.07 0.02 -0.03 -0.04 0.89 0.92 3iv9A1 GLU 664 H 0.16 0.11 -0.45 -0.55 8.60 7.87 3iv9A1 GLU 664 HA 0.08 0.14 0.37 -0.75 4.29 4.13 3iv9A1 GLU 664 HB2 0.11 0.07 0.02 -0.04 2.09 2.25 3iv9A1 GLU 664 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 3iv9A1 GLU 664 HG2 0.05 0.09 -0.11 -0.04 2.34 2.33 3iv9A1 GLU 664 HG3 0.08 0.17 0.13 -0.04 2.34 2.67 3iv9A1 TYR 665 H 0.35 0.08 -0.74 -0.55 8.29 7.44 3iv9A1 TYR 665 HA 0.08 0.07 0.41 -0.75 4.56 4.36 3iv9A1 TYR 665 HB2 0.36 0.14 0.15 -0.04 3.06 3.67 3iv9A1 TYR 665 HB3 0.42 0.19 0.14 -0.04 2.98 3.69 3iv9A1 TYR 665 HD2 0.07 0.04 -0.24 -0.04 7.15 6.97 3iv9A1 TYR 665 HE2 -0.38 0.02 -0.06 -0.04 6.85 6.38 3iv9A1 SER 666 H 0.39 0.59 -0.12 -0.55 8.46 8.77 3iv9A1 SER 666 HA 0.21 -0.05 0.35 -0.75 4.49 4.25 3iv9A1 SER 666 HB2 0.20 0.27 0.14 -0.04 3.95 4.52 3iv9A1 SER 666 HB3 0.38 -0.05 0.08 -0.04 3.93 4.30 3iv9A1 LEU 667 H 0.11 0.44 -0.49 -0.55 8.37 7.89 3iv9A1 LEU 667 HA 0.04 0.04 0.53 -0.75 4.35 4.21 3iv9A1 LEU 667 HB2 0.06 0.11 0.10 -0.04 1.64 1.87 3iv9A1 LEU 667 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 3iv9A1 LEU 667 HG 0.05 0.04 0.01 -0.04 1.64 1.70 3iv9A1 LEU 667 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3iv9A1 LEU 667 HD23 0.08 0.06 -0.14 -0.04 0.89 0.85 3iv9A1 VAL 668 H -0.02 0.24 -0.43 -0.55 8.24 7.48 3iv9A1 VAL 668 HA -0.06 0.13 0.83 -0.75 4.13 4.29 3iv9A1 VAL 668 HB -0.18 -0.03 0.20 -0.04 2.12 2.07 3iv9A1 VAL 668 HG13 -0.13 -0.02 -0.14 -0.04 0.97 0.64 3iv9A1 VAL 668 HG23 -0.03 0.07 -0.04 -0.04 0.95 0.91 3iv9A1 LYS 669 H -0.29 0.77 0.18 -0.55 8.42 8.52 3iv9A1 LYS 669 HA -0.20 0.09 0.52 -0.75 4.32 3.97 3iv9A1 LYS 669 HB2 -0.48 0.03 -0.02 -0.04 1.87 1.36 3iv9A1 LYS 669 HB3 -0.26 -0.04 0.10 -0.04 1.79 1.55 3iv9A1 LYS 669 HG2 -0.84 -0.01 0.02 -0.04 1.46 0.58 3iv9A1 LYS 669 HG3 -1.22 -0.06 -0.00 -0.04 1.46 0.14 3iv9A1 LYS 669 HD2 -0.22 -0.03 0.02 -0.04 1.69 1.42 3iv9A1 LYS 669 HD3 -0.24 0.06 -0.04 -0.04 1.68 1.42 3iv9A1 LYS 669 HE2 -0.26 0.02 -0.03 -0.04 2.99 2.67 3iv9A1 LYS 669 HE3 -0.20 -0.04 -0.01 -0.04 2.99 2.69 3iv9A1 GLY 670 H -0.07 0.05 -1.12 -0.55 8.43 6.74 3iv9A1 GLY 670 HA2 -0.02 0.12 0.20 -0.51 4.01 3.80 3iv9A1 GLY 670 HA3 -0.07 -0.06 0.15 -0.51 4.01 3.52 3iv9A1 ILE 671 H 0.04 0.68 0.18 -0.55 8.25 8.60 3iv9A1 ILE 671 HA 0.00 0.17 0.98 -0.75 4.18 4.58 3iv9A1 ILE 671 HB 0.18 -0.04 0.06 -0.04 1.89 2.05 3iv9A1 ILE 671 HG12 -0.04 0.10 -0.13 -0.04 1.49 1.39 3iv9A1 ILE 671 HG13 -0.04 0.09 -0.72 -0.04 1.21 0.50 3iv9A1 ILE 671 HG23 0.16 -0.07 -0.04 -0.04 0.93 0.94 3iv9A1 ILE 671 HD13 -0.25 -0.02 -0.11 -0.04 0.88 0.46 3iv9A1 THR 672 H -0.00 0.23 0.13 -0.55 8.28 8.09 3iv9A1 THR 672 HA 0.05 0.20 0.90 -0.75 4.39 4.79 3iv9A1 THR 672 HB 0.03 0.04 0.15 -0.04 4.32 4.50 3iv9A1 THR 672 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 3iv9A1 GLU 673 H -0.05 0.09 -0.02 -0.55 8.60 8.06 3iv9A1 GLU 673 HA -0.15 0.18 0.54 -0.75 4.29 4.11 3iv9A1 GLU 673 HB2 -0.63 -0.04 0.09 -0.04 2.09 1.47 3iv9A1 GLU 673 HB3 -0.55 0.07 0.05 -0.04 1.99 1.52 3iv9A1 GLU 673 HG2 -0.13 0.06 0.04 -0.04 2.34 2.28 3iv9A1 GLU 673 HG3 -0.11 -0.09 0.12 -0.04 2.34 2.21 3iv9A1 PHE 674 H 0.01 0.12 -0.13 -0.55 8.34 7.78 3iv9A1 PHE 674 HA 0.00 0.24 0.77 -0.75 4.62 4.87 3iv9A1 PHE 674 HB2 0.10 0.05 -0.00 -0.04 3.15 3.25 3iv9A1 PHE 674 HB3 -0.05 -0.00 0.14 -0.04 3.06 3.11 3iv9A1 PHE 674 HD2 0.20 0.03 -0.05 -0.04 7.28 7.43 3iv9A1 PHE 674 HE2 0.20 0.03 -0.04 -0.04 7.38 7.53 3iv9A1 PHE 674 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 3iv9A1 ILE 675 H 0.06 0.19 -0.72 -0.55 8.25 7.23 3iv9A1 ILE 675 HA 0.12 0.10 0.36 -0.75 4.18 4.00 3iv9A1 ILE 675 HB 0.07 0.06 0.17 -0.04 1.89 2.16 3iv9A1 ILE 675 HG12 0.06 0.12 -0.07 -0.04 1.49 1.56 3iv9A1 ILE 675 HG13 0.04 -0.00 -0.33 -0.04 1.21 0.88 3iv9A1 ILE 675 HG23 0.00 0.13 -0.02 -0.04 0.93 1.00 3iv9A1 ILE 675 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 3iv9A1 GLU 676 H -0.07 0.23 -0.13 -0.55 8.60 8.09 3iv9A1 GLU 676 HA -0.44 0.15 0.37 -0.75 4.29 3.61 3iv9A1 GLU 676 HB2 -0.20 -0.01 0.04 -0.04 2.09 1.88 3iv9A1 GLU 676 HB3 -0.71 0.04 0.03 -0.04 1.99 1.31 3iv9A1 GLU 676 HG2 -0.30 0.09 0.02 -0.04 2.34 2.11 3iv9A1 GLU 676 HG3 -0.12 0.00 0.05 -0.04 2.34 2.23 3iv9A1 GLN 677 H -0.02 0.13 -0.44 -0.55 8.47 7.60 3iv9A1 GLN 677 HA -0.01 0.15 0.70 -0.75 4.36 4.45 3iv9A1 GLN 677 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 3iv9A1 GLN 677 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 3iv9A1 GLN 677 HG2 0.12 -0.09 0.05 -0.04 2.40 2.44 3iv9A1 GLN 677 HG3 0.04 0.09 0.04 -0.04 2.39 2.52 3iv9A1 GLN 677 HE21 0.06 0.03 0.02 -0.04 6.97 7.03 3iv9A1 GLN 677 HE22 0.35 -0.01 0.06 -0.04 7.69 8.06 3iv9A1 ASP 678 H 0.06 0.58 0.01 -0.55 8.40 8.50 3iv9A1 ASP 678 HA 0.03 -0.01 0.49 -0.75 4.63 4.39 3iv9A1 ASP 678 HB2 0.12 0.09 0.10 -0.04 2.71 2.97 3iv9A1 ASP 678 HB3 0.11 -0.03 0.10 -0.04 2.70 2.85 3iv9A1 THR 679 H 0.03 0.03 -0.88 -0.55 8.28 6.90 3iv9A1 THR 679 HA 0.09 0.11 0.76 -0.75 4.39 4.60 3iv9A1 THR 679 HB 0.05 0.04 0.05 -0.04 4.32 4.42 3iv9A1 THR 679 HG23 0.22 0.02 -0.06 -0.04 1.22 1.36 3iv9A1 GLU 680 H 0.07 0.14 -0.15 -0.55 8.60 8.11 3iv9A1 GLU 680 HA 0.19 0.14 0.65 -0.75 4.29 4.52 3iv9A1 GLU 680 HB2 0.45 0.17 0.20 -0.04 2.09 2.86 3iv9A1 GLU 680 HB3 0.11 -0.05 0.27 -0.04 1.99 2.28 3iv9A1 GLU 680 HG2 0.21 0.00 0.02 -0.04 2.34 2.53 3iv9A1 GLU 680 HG3 0.06 -0.04 -0.11 -0.04 2.34 2.21 3iv9A1 GLU 681 H 0.04 0.86 0.17 -0.55 8.60 9.13 3iv9A1 GLU 681 HA 0.01 0.08 0.44 -0.75 4.29 4.07 3iv9A1 GLU 681 HB2 0.01 -0.02 0.12 -0.04 2.09 2.17 3iv9A1 GLU 681 HB3 0.00 -0.05 0.01 -0.04 1.99 1.92 3iv9A1 GLU 681 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3iv9A1 GLU 681 HG3 0.00 0.20 0.14 -0.04 2.34 2.64 3iv9A1 ALA 682 H 0.04 0.21 -0.47 -0.55 8.40 7.64 3iv9A1 ALA 682 HA 0.02 0.05 0.34 -0.75 4.34 4.00 3iv9A1 ALA 682 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 3iv9A1 ARG 683 H 0.03 0.07 -0.95 -0.55 8.46 7.06 3iv9A1 ARG 683 HA -0.01 -0.04 0.50 -0.75 4.34 4.04 3iv9A1 ARG 683 HB2 0.05 0.35 0.26 -0.04 1.90 2.52 3iv9A1 ARG 683 HB3 -0.05 0.11 0.15 -0.04 1.80 1.96 3iv9A1 ARG 683 HG2 -0.10 0.02 0.10 -0.04 1.67 1.65 3iv9A1 ARG 683 HG3 -0.00 -0.09 0.04 -0.04 1.67 1.57 3iv9A1 ARG 683 HD2 -0.30 -0.03 0.02 -0.04 3.22 2.87 3iv9A1 ARG 683 HD3 -0.18 -0.01 0.00 -0.04 3.22 2.99 3iv9A1 GLN 684 H -0.02 0.31 -0.14 -0.55 8.47 8.07 3iv9A1 GLN 684 HA -0.07 0.18 0.70 -0.75 4.36 4.41 3iv9A1 GLN 684 HB2 -0.02 0.02 0.17 -0.04 2.15 2.27 3iv9A1 GLN 684 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 3iv9A1 GLN 684 HG2 -0.10 0.01 0.02 -0.04 2.40 2.29 3iv9A1 GLN 684 HG3 -0.05 0.23 0.04 -0.04 2.39 2.58 3iv9A1 GLN 684 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3iv9A1 GLN 684 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3iv9A1 GLN 685 H -0.01 0.44 -0.07 -0.55 8.47 8.28 3iv9A1 GLN 685 HA -0.01 0.05 0.45 -0.75 4.36 4.10 3iv9A1 GLN 685 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 3iv9A1 GLN 685 HB3 0.00 -0.07 0.15 -0.04 2.02 2.07 3iv9A1 GLN 685 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 3iv9A1 GLN 685 HG3 -0.00 0.28 0.10 -0.04 2.39 2.72 3iv9A1 GLN 685 HE21 0.00 -0.10 0.00 -0.04 6.97 6.84 3iv9A1 GLN 685 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 3iv9A1 ALA 686 H -0.02 0.16 -1.50 -0.55 8.40 6.49 3iv9A1 ALA 686 HA -0.00 0.04 0.77 -0.75 4.34 4.40 3iv9A1 ALA 686 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.32 3iv9A1 THR 687 H -0.00 0.04 0.05 -0.55 8.28 7.82 3iv9A1 THR 687 HA -0.01 0.14 0.47 -0.75 4.39 4.23 3iv9A1 THR 687 HB -0.00 0.04 0.09 -0.04 4.32 4.40 3iv9A1 THR 687 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 3iv9A1 ARG 688 H -0.00 0.03 0.10 -0.55 8.46 8.03 3iv9A1 ARG 688 HA 0.00 0.24 0.62 -0.75 4.34 4.46 3iv9A1 ARG 688 HB2 0.01 0.14 -0.00 -0.04 1.90 2.00 3iv9A1 ARG 688 HB3 0.01 -0.01 0.09 -0.04 1.80 1.84 3iv9A1 ARG 688 HG2 0.01 -0.13 0.03 -0.04 1.67 1.53 3iv9A1 ARG 688 HG3 0.01 0.06 -0.02 -0.04 1.67 1.68 3iv9A1 ARG 688 HD2 0.00 -0.14 0.18 -0.04 3.22 3.23 3iv9A1 ARG 688 HD3 0.00 -0.02 0.07 -0.04 3.22 3.23 3iv9A1 PRO 689 HA 0.01 -0.10 0.46 -0.51 4.44 4.29 3iv9A1 PRO 689 HB2 0.07 0.22 0.22 -0.04 2.28 2.75 3iv9A1 PRO 689 HB3 0.05 -0.07 0.08 -0.04 2.02 2.03 3iv9A1 PRO 689 HG2 0.02 0.03 0.18 -0.04 2.03 2.22 3iv9A1 PRO 689 HG3 -0.06 0.13 0.13 -0.04 2.03 2.19 3iv9A1 PRO 689 HD2 0.02 0.10 0.28 -0.04 3.68 4.04 3iv9A1 PRO 689 HD3 -0.01 0.40 0.45 -0.04 3.65 4.45 3iv9A1 CYS 690 H 0.02 -0.23 0.44 -0.55 8.50 8.18 3iv9A1 CYS 690 HA 0.03 0.02 0.32 -0.75 4.58 4.20 3iv9A1 CYS 690 HB2 0.02 0.24 -0.38 -0.04 2.97 2.81 3iv9A1 CYS 690 HB3 0.02 -0.05 -0.12 -0.04 2.97 2.77 3iv9A1 GLU 691 H 0.01 0.23 0.32 -0.55 8.60 8.61 3iv9A1 GLU 691 HA 0.01 0.14 0.49 -0.75 4.29 4.18 3iv9A1 GLU 691 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3iv9A1 GLU 691 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 3iv9A1 GLU 691 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 3iv9A1 GLU 691 HG3 0.01 0.33 0.17 -0.04 2.34 2.81 3iv9A1 VAL 692 H 0.03 0.06 -0.10 -0.55 8.24 7.68 3iv9A1 VAL 692 HA 0.03 0.09 0.42 -0.75 4.13 3.92 3iv9A1 VAL 692 HB 0.05 0.04 -0.06 -0.04 2.12 2.11 3iv9A1 VAL 692 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 3iv9A1 VAL 692 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 3iv9A1 ILE 693 H 0.04 0.02 -0.35 -0.55 8.25 7.41 3iv9A1 ILE 693 HA 0.04 0.03 0.30 -0.75 4.18 3.80 3iv9A1 ILE 693 HB 0.02 0.25 0.14 -0.04 1.89 2.27 3iv9A1 ILE 693 HG12 0.04 -0.19 0.01 -0.04 1.49 1.31 3iv9A1 ILE 693 HG13 0.03 0.12 0.01 -0.04 1.21 1.34 3iv9A1 ILE 693 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 3iv9A1 ILE 693 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 3iv9A1 GLU 694 H 0.02 0.41 -0.21 -0.55 8.60 8.27 3iv9A1 GLU 694 HA 0.01 0.12 0.62 -0.75 4.29 4.28 3iv9A1 GLU 694 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 3iv9A1 GLU 694 HB3 0.00 -0.03 0.15 -0.04 1.99 2.08 3iv9A1 GLU 694 HG2 0.00 0.16 0.02 -0.04 2.34 2.48 3iv9A1 GLU 694 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3iv9A1 GLY 695 H 0.02 0.04 -0.82 -0.55 8.43 7.12 3iv9A1 GLY 695 HA2 0.02 0.14 0.77 -0.51 4.01 4.43 3iv9A1 GLY 695 HA3 0.02 0.09 0.46 -0.51 4.01 4.08 3iv9A1 PRO 696 HA 0.04 0.05 0.35 -0.51 4.44 4.37 3iv9A1 PRO 696 HB2 0.06 -0.01 0.01 -0.04 2.28 2.31 3iv9A1 PRO 696 HB3 0.05 0.05 0.21 -0.04 2.02 2.28 3iv9A1 PRO 696 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 3iv9A1 PRO 696 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 3iv9A1 PRO 696 HD2 0.03 0.13 0.31 -0.04 3.68 4.11 3iv9A1 PRO 696 HD3 0.03 0.11 0.19 -0.04 3.65 3.94 3iv9A1 LEU 697 H 0.04 0.45 -0.36 -0.55 8.37 7.95 3iv9A1 LEU 697 HA 0.05 0.03 0.39 -0.75 4.35 4.06 3iv9A1 LEU 697 HB2 0.04 0.27 0.18 -0.04 1.64 2.09 3iv9A1 LEU 697 HB3 0.04 0.02 0.01 -0.04 1.64 1.66 3iv9A1 LEU 697 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 3iv9A1 LEU 697 HD13 0.06 0.00 -0.21 -0.04 0.93 0.75 3iv9A1 LEU 697 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 3iv9A1 MET 698 H 0.02 0.38 -0.13 -0.55 8.47 8.20 3iv9A1 MET 698 HA 0.02 -0.01 0.58 -0.75 4.52 4.36 3iv9A1 MET 698 HB2 0.01 0.19 -0.02 -0.04 2.15 2.29 3iv9A1 MET 698 HB3 0.01 -0.05 0.00 -0.04 2.03 1.96 3iv9A1 MET 698 HG2 0.01 0.33 0.13 -0.04 2.63 3.07 3iv9A1 MET 698 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 3iv9A1 MET 698 HE3 0.02 -0.04 -0.17 -0.04 2.10 1.86 3iv9A1 ASP 699 H 0.02 0.76 -0.16 -0.55 8.40 8.47 3iv9A1 ASP 699 HA 0.01 0.05 0.40 -0.75 4.63 4.34 3iv9A1 ASP 699 HB2 0.03 -0.07 -0.09 -0.04 2.71 2.53 3iv9A1 ASP 699 HB3 0.02 -0.05 0.05 -0.04 2.70 2.67 3iv9A1 GLY 700 H 0.03 0.12 -1.00 -0.55 8.43 7.02 3iv9A1 GLY 700 HA2 0.02 0.11 0.85 -0.51 4.01 4.49 3iv9A1 GLY 700 HA3 0.04 0.13 0.29 -0.51 4.01 3.95 3iv9A1 MET 701 H 0.02 0.49 0.26 -0.55 8.47 8.70 3iv9A1 MET 701 HA 0.01 0.03 0.51 -0.75 4.52 4.31 3iv9A1 MET 701 HB2 0.02 -0.01 0.19 -0.04 2.15 2.31 3iv9A1 MET 701 HB3 0.01 0.09 0.08 -0.04 2.03 2.17 3iv9A1 MET 701 HG2 0.02 0.36 0.00 -0.04 2.63 2.97 3iv9A1 MET 701 HG3 0.02 0.02 -0.01 -0.04 2.56 2.55 3iv9A1 MET 701 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 3iv9A1 ASN 702 H 0.02 0.64 -0.10 -0.55 8.53 8.54 3iv9A1 ASN 702 HA 0.02 0.07 0.44 -0.75 4.76 4.54 3iv9A1 ASN 702 HB2 0.01 0.05 -0.02 -0.04 2.88 2.89 3iv9A1 ASN 702 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 3iv9A1 ASN 702 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 3iv9A1 ASN 702 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 3iv9A1 VAL 703 H 0.01 0.15 -0.92 -0.55 8.24 6.93 3iv9A1 VAL 703 HA 0.00 0.03 0.48 -0.75 4.13 3.89 3iv9A1 VAL 703 HB 0.00 0.31 0.20 -0.04 2.12 2.58 3iv9A1 VAL 703 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.79 3iv9A1 VAL 703 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 3iv9A1 VAL 704 H 0.00 0.69 0.12 -0.55 8.24 8.51 3iv9A1 VAL 704 HA -0.00 -0.00 0.34 -0.75 4.13 3.71 3iv9A1 VAL 704 HB -0.02 0.15 0.21 -0.04 2.12 2.43 3iv9A1 VAL 704 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 3iv9A1 VAL 704 HG23 -0.01 0.10 -0.01 -0.04 0.95 0.99 3iv9A1 GLY 705 H 0.02 0.71 -0.25 -0.55 8.43 8.36 3iv9A1 GLY 705 HA2 0.09 -0.02 0.39 -0.51 4.01 3.95 3iv9A1 GLY 705 HA3 0.05 0.13 0.27 -0.51 4.01 3.95 3iv9A1 ASP 706 H 0.04 0.64 -0.08 -0.55 8.40 8.45 3iv9A1 ASP 706 HA 0.03 -0.02 0.36 -0.75 4.63 4.25 3iv9A1 ASP 706 HB2 0.01 0.06 0.19 -0.04 2.71 2.93 3iv9A1 ASP 706 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 3iv9A1 LEU 707 H 0.02 0.77 -0.27 -0.55 8.37 8.35 3iv9A1 LEU 707 HA -0.03 0.02 0.39 -0.75 4.35 3.98 3iv9A1 LEU 707 HB2 -0.00 0.11 -0.03 -0.04 1.64 1.68 3iv9A1 LEU 707 HB3 -0.05 -0.03 -0.11 -0.04 1.64 1.41 3iv9A1 LEU 707 HG -0.01 0.21 0.03 -0.04 1.64 1.82 3iv9A1 LEU 707 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3iv9A1 LEU 707 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 3iv9A1 PHE 708 H 0.15 0.47 -0.35 -0.55 8.34 8.05 3iv9A1 PHE 708 HA -0.12 -0.08 0.36 -0.75 4.62 4.02 3iv9A1 PHE 708 HB2 -0.03 0.17 0.13 -0.04 3.15 3.37 3iv9A1 PHE 708 HB3 -0.02 0.21 0.27 -0.04 3.06 3.49 3iv9A1 PHE 708 HD2 -0.01 -0.00 -0.22 -0.04 7.28 7.01 3iv9A1 PHE 708 HE2 0.08 -0.15 -0.09 -0.04 7.38 7.17 3iv9A1 PHE 708 HZ 0.07 -0.06 -0.04 -0.04 7.32 7.25 3iv9A1 GLY 709 H 0.09 0.71 -0.05 -0.55 8.43 8.63 3iv9A1 GLY 709 HA2 -0.17 -0.01 0.44 -0.51 4.01 3.76 3iv9A1 GLY 709 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 3iv9A1 GLU 710 H -0.08 0.25 -0.66 -0.55 8.60 7.57 3iv9A1 GLU 710 HA -0.06 0.13 0.78 -0.75 4.29 4.38 3iv9A1 GLU 710 HB2 -0.06 0.03 0.11 -0.04 2.09 2.13 3iv9A1 GLU 710 HB3 -0.05 -0.06 0.15 -0.04 1.99 1.99 3iv9A1 GLU 710 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 3iv9A1 GLU 710 HG3 -0.02 0.33 0.01 -0.04 2.34 2.61 3iv9A1 GLY 711 H -0.20 0.37 -0.30 -0.55 8.43 7.76 3iv9A1 GLY 711 HA2 -0.24 0.07 0.41 -0.51 4.01 3.73 3iv9A1 GLY 711 HA3 -0.09 0.01 0.46 -0.51 4.01 3.88 3iv9A1 LYS 712 H -0.19 0.65 -0.04 -0.55 8.42 8.29 3iv9A1 LYS 712 HA -0.18 0.13 0.76 -0.75 4.32 4.27 3iv9A1 LYS 712 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 3iv9A1 LYS 712 HB3 -0.09 -0.08 0.14 -0.04 1.79 1.72 3iv9A1 LYS 712 HG2 -0.07 0.00 -0.07 -0.04 1.46 1.28 3iv9A1 LYS 712 HG3 -0.08 0.12 -0.27 -0.04 1.46 1.19 3iv9A1 LYS 712 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 3iv9A1 LYS 712 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 3iv9A1 LYS 712 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 3iv9A1 LYS 712 HE3 -0.04 0.07 0.01 -0.04 2.99 2.99 3iv9A1 MET 713 H -0.52 0.30 -0.10 -0.55 8.47 7.61 3iv9A1 MET 713 HA -0.29 0.07 0.44 -0.75 4.52 3.99 3iv9A1 MET 713 HB2 0.03 -0.01 -0.36 -0.04 2.15 1.76 3iv9A1 MET 713 HB3 0.09 -0.08 0.00 -0.04 2.03 2.00 3iv9A1 MET 713 HG2 -0.07 -0.01 0.13 -0.04 2.63 2.64 3iv9A1 MET 713 HG3 -0.07 0.11 -0.27 -0.04 2.56 2.29 3iv9A1 MET 713 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 3iv9A1 PHE 714 H 0.10 0.18 0.20 -0.55 8.34 8.26 3iv9A1 PHE 714 HA 0.26 0.26 0.80 -0.75 4.62 5.18 3iv9A1 PHE 714 HB2 0.10 -0.11 0.01 -0.04 3.15 3.11 3iv9A1 PHE 714 HB3 0.14 0.08 0.14 -0.04 3.06 3.37 3iv9A1 PHE 714 HD2 0.00 -0.04 0.04 -0.04 7.28 7.24 3iv9A1 PHE 714 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 3iv9A1 PHE 714 HZ -0.03 0.10 -0.09 -0.04 7.32 7.26 3iv9A1 LEU 715 H 0.57 0.30 0.16 -0.55 8.37 8.85 3iv9A1 LEU 715 HA 0.17 0.02 0.36 -0.75 4.35 4.15 3iv9A1 LEU 715 HB2 0.32 0.01 0.09 -0.04 1.64 2.01 3iv9A1 LEU 715 HB3 0.34 0.35 0.10 -0.04 1.64 2.39 3iv9A1 LEU 715 HG 0.33 -0.04 -0.27 -0.04 1.64 1.62 3iv9A1 LEU 715 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 3iv9A1 LEU 715 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.77 3iv9A1 PRO 716 HA 0.37 0.04 0.35 -0.51 4.44 4.69 3iv9A1 PRO 716 HB2 0.10 0.01 -0.05 -0.04 2.28 2.30 3iv9A1 PRO 716 HB3 -0.16 0.02 0.01 -0.04 2.02 1.86 3iv9A1 PRO 716 HG2 0.11 0.02 -0.05 -0.04 2.03 2.08 3iv9A1 PRO 716 HG3 0.27 0.04 0.04 -0.04 2.03 2.34 3iv9A1 PRO 716 HD2 0.36 -0.04 -0.18 -0.04 3.68 3.77 3iv9A1 PRO 716 HD3 0.35 0.40 0.14 -0.04 3.65 4.50 3iv9A1 GLN 717 H 0.20 0.31 -0.35 -0.55 8.47 8.08 3iv9A1 GLN 717 HA 0.01 0.10 0.61 -0.75 4.36 4.32 3iv9A1 GLN 717 HB2 0.08 -0.00 0.20 -0.04 2.15 2.38 3iv9A1 GLN 717 HB3 0.01 0.13 0.07 -0.04 2.02 2.19 3iv9A1 GLN 717 HG2 0.03 0.05 -0.01 -0.04 2.40 2.43 3iv9A1 GLN 717 HG3 0.15 -0.12 -0.01 -0.04 2.39 2.37 3iv9A1 GLN 717 HE21 0.01 0.08 -0.02 -0.04 6.97 7.01 3iv9A1 GLN 717 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 3iv9A1 VAL 718 H 0.11 0.55 0.12 -0.55 8.24 8.47 3iv9A1 VAL 718 HA -0.02 0.11 0.41 -0.75 4.13 3.88 3iv9A1 VAL 718 HB -0.07 0.01 0.06 -0.04 2.12 2.08 3iv9A1 VAL 718 HG13 -0.20 0.00 -0.09 -0.04 0.97 0.64 3iv9A1 VAL 718 HG23 -0.26 0.07 -0.14 -0.04 0.95 0.58 3iv9A1 VAL 719 H 0.16 0.59 -0.38 -0.55 8.24 8.06 3iv9A1 VAL 719 HA 0.11 0.05 0.42 -0.75 4.13 3.95 3iv9A1 VAL 719 HB 0.47 0.17 -0.02 -0.04 2.12 2.70 3iv9A1 VAL 719 HG13 0.35 -0.03 -0.21 -0.04 0.97 1.04 3iv9A1 VAL 719 HG23 0.28 0.08 -0.08 -0.04 0.95 1.18 3iv9A1 LYS 720 H 0.05 0.38 -0.28 -0.55 8.42 8.02 3iv9A1 LYS 720 HA -0.05 -0.03 0.57 -0.75 4.32 4.05 3iv9A1 LYS 720 HB2 -0.09 0.21 0.19 -0.04 1.87 2.14 3iv9A1 LYS 720 HB3 -0.15 0.01 0.08 -0.04 1.79 1.69 3iv9A1 LYS 720 HG2 -0.70 -0.12 0.04 -0.04 1.46 0.64 3iv9A1 LYS 720 HG3 -0.30 0.19 0.13 -0.04 1.46 1.44 3iv9A1 LYS 720 HD2 -0.20 0.02 0.02 -0.04 1.69 1.48 3iv9A1 LYS 720 HD3 -0.30 0.04 0.03 -0.04 1.68 1.40 3iv9A1 LYS 720 HE2 -1.12 -0.07 -0.01 -0.04 2.99 1.75 3iv9A1 LYS 720 HE3 -0.50 0.02 -0.03 -0.04 2.99 2.43 3iv9A1 SER 721 H 0.01 0.33 -0.26 -0.55 8.46 7.99 3iv9A1 SER 721 HA -0.00 0.06 0.56 -0.75 4.49 4.35 3iv9A1 SER 721 HB2 -0.01 0.04 0.24 -0.04 3.95 4.18 3iv9A1 SER 721 HB3 -0.01 0.13 0.18 -0.04 3.93 4.20 3iv9A1 ALA 722 H 0.02 0.62 -0.01 -0.55 8.40 8.48 3iv9A1 ALA 722 HA 0.02 0.08 0.40 -0.75 4.34 4.09 3iv9A1 ALA 722 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3iv9A1 ARG 723 H 0.04 0.21 -0.77 -0.55 8.46 7.40 3iv9A1 ARG 723 HA 0.07 0.04 0.48 -0.75 4.34 4.18 3iv9A1 ARG 723 HB2 0.09 -0.13 0.16 -0.04 1.90 1.97 3iv9A1 ARG 723 HB3 0.03 0.26 0.13 -0.04 1.80 2.18 3iv9A1 ARG 723 HG2 0.05 0.00 -0.24 -0.04 1.67 1.44 3iv9A1 ARG 723 HG3 0.09 0.20 0.16 -0.04 1.67 2.08 3iv9A1 ARG 723 HD2 0.06 0.04 0.03 -0.04 3.22 3.31 3iv9A1 ARG 723 HD3 0.10 -0.22 0.09 -0.04 3.22 3.15 3iv9A1 VAL 724 H 0.03 0.40 -0.16 -0.55 8.24 7.96 3iv9A1 VAL 724 HA 0.05 -0.00 0.36 -0.75 4.13 3.78 3iv9A1 VAL 724 HB 0.04 0.16 0.06 -0.04 2.12 2.35 3iv9A1 VAL 724 HG13 0.07 -0.04 -0.17 -0.04 0.97 0.79 3iv9A1 VAL 724 HG23 0.02 0.08 -0.04 -0.04 0.95 0.97 3iv9A1 MET 725 H 0.04 0.45 -0.27 -0.55 8.47 8.14 3iv9A1 MET 725 HA 0.05 0.03 0.43 -0.75 4.52 4.27 3iv9A1 MET 725 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 3iv9A1 MET 725 HB3 0.03 0.08 0.12 -0.04 2.03 2.22 3iv9A1 MET 725 HG2 0.02 -0.02 -0.14 -0.04 2.63 2.45 3iv9A1 MET 725 HG3 0.03 -0.06 0.04 -0.04 2.56 2.54 3iv9A1 MET 725 HE3 0.02 -0.02 0.02 -0.04 2.10 2.08 3iv9A1 LYS 726 H 0.04 0.36 -0.37 -0.55 8.42 7.89 3iv9A1 LYS 726 HA -0.02 0.10 0.75 -0.75 4.32 4.39 3iv9A1 LYS 726 HB2 0.04 0.11 0.19 -0.04 1.87 2.16 3iv9A1 LYS 726 HB3 -0.08 -0.03 0.07 -0.04 1.79 1.71 3iv9A1 LYS 726 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3iv9A1 LYS 726 HG3 0.02 0.25 0.07 -0.04 1.46 1.76 3iv9A1 LYS 726 HD2 0.05 -0.10 -0.06 -0.04 1.69 1.55 3iv9A1 LYS 726 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 3iv9A1 LYS 726 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3iv9A1 LYS 726 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 3iv9A1 GLN 727 H 0.06 0.51 -0.03 -0.55 8.47 8.47 3iv9A1 GLN 727 HA 0.11 0.13 0.57 -0.75 4.36 4.42 3iv9A1 GLN 727 HB2 0.07 -0.01 0.12 -0.04 2.15 2.29 3iv9A1 GLN 727 HB3 0.08 -0.07 0.08 -0.04 2.02 2.07 3iv9A1 GLN 727 HG2 0.14 0.10 0.11 -0.04 2.40 2.71 3iv9A1 GLN 727 HG3 0.09 0.27 0.15 -0.04 2.39 2.86 3iv9A1 GLN 727 HE21 0.07 -0.13 0.01 -0.04 6.97 6.88 3iv9A1 GLN 727 HE22 0.10 0.18 0.08 -0.04 7.69 8.01 3iv9A1 ALA 728 H 0.06 0.23 -0.47 -0.55 8.40 7.67 3iv9A1 ALA 728 HA 0.11 0.05 0.47 -0.75 4.34 4.21 3iv9A1 ALA 728 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 3iv9A1 VAL 729 H 0.05 0.25 -0.34 -0.55 8.24 7.65 3iv9A1 VAL 729 HA 0.07 0.05 0.51 -0.75 4.13 4.01 3iv9A1 VAL 729 HB -0.02 0.08 0.17 -0.04 2.12 2.31 3iv9A1 VAL 729 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 3iv9A1 VAL 729 HG23 0.03 0.07 0.07 -0.04 0.95 1.08 3iv9A1 ALA 730 H 0.04 0.33 -0.40 -0.55 8.40 7.82 3iv9A1 ALA 730 HA 0.02 0.05 0.42 -0.75 4.34 4.08 3iv9A1 ALA 730 HB3 0.08 0.03 0.15 -0.04 1.41 1.63 3iv9A1 TYR 731 H 0.19 0.03 -1.12 -0.55 8.29 6.84 3iv9A1 TYR 731 HA 0.06 0.16 0.81 -0.75 4.56 4.84 3iv9A1 TYR 731 HB2 0.08 0.09 -0.02 -0.04 3.06 3.17 3iv9A1 TYR 731 HB3 0.09 0.16 0.02 -0.04 2.98 3.21 3iv9A1 TYR 731 HD2 0.10 0.04 -0.05 -0.04 7.15 7.20 3iv9A1 TYR 731 HE2 0.11 -0.05 0.00 -0.04 6.85 6.87 3iv9A1 LEU 732 H 0.15 0.20 -0.10 -0.55 8.37 8.08 3iv9A1 LEU 732 HA 0.11 0.07 0.61 -0.75 4.35 4.38 3iv9A1 LEU 732 HB2 0.09 0.05 0.06 -0.04 1.64 1.80 3iv9A1 LEU 732 HB3 0.10 -0.04 0.07 -0.04 1.64 1.73 3iv9A1 LEU 732 HG 0.22 0.28 0.04 -0.04 1.64 2.14 3iv9A1 LEU 732 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.88 3iv9A1 LEU 732 HD23 0.17 0.02 -0.14 -0.04 0.89 0.91 3iv9A1 GLU 733 H 0.01 0.11 -0.59 -0.55 8.60 7.58 3iv9A1 GLU 733 HA 0.00 0.09 0.44 -0.75 4.29 4.07 3iv9A1 GLU 733 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 3iv9A1 GLU 733 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.84 3iv9A1 GLU 733 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 3iv9A1 GLU 733 HG3 0.02 0.71 0.18 -0.04 2.34 3.20 3iv9A1 PRO 734 HA -0.14 0.08 0.50 -0.51 4.44 4.38 3iv9A1 PRO 734 HB2 -0.70 0.04 0.07 -0.04 2.28 1.65 3iv9A1 PRO 734 HB3 -0.31 0.03 0.06 -0.04 2.02 1.75 3iv9A1 PRO 734 HG2 -0.23 0.09 0.05 -0.04 2.03 1.91 3iv9A1 PRO 734 HG3 -0.13 0.03 0.01 -0.04 2.03 1.90 3iv9A1 PRO 734 HD2 -0.21 0.41 -0.13 -0.04 3.68 3.71 3iv9A1 PRO 734 HD3 -0.07 0.10 -0.06 -0.04 3.65 3.57 3iv9A1 PHE 735 H -0.28 0.26 -0.16 -0.55 8.34 7.61 3iv9A1 PHE 735 HA -0.04 0.05 0.39 -0.75 4.62 4.27 3iv9A1 PHE 735 HB2 -0.07 0.05 0.03 -0.04 3.15 3.12 3iv9A1 PHE 735 HB3 -0.04 0.05 0.17 -0.04 3.06 3.20 3iv9A1 PHE 735 HD2 -0.14 0.03 0.04 -0.04 7.28 7.17 3iv9A1 PHE 735 HE2 -0.26 0.00 0.01 -0.04 7.38 7.09 3iv9A1 PHE 735 HZ -0.08 -0.02 0.01 -0.04 7.32 7.19 3iv9A1 ILE 736 H 0.01 0.11 -1.15 -0.55 8.25 6.66 3iv9A1 ILE 736 HA 0.05 0.26 0.68 -0.75 4.18 4.41 3iv9A1 ILE 736 HB 0.02 0.15 0.05 -0.04 1.89 2.07 3iv9A1 ILE 736 HG12 0.05 0.37 0.03 -0.04 1.49 1.89 3iv9A1 ILE 736 HG13 0.08 -0.09 -0.30 -0.04 1.21 0.86 3iv9A1 ILE 736 HG23 0.02 -0.03 0.07 -0.04 0.93 0.95 3iv9A1 ILE 736 HD13 0.04 -0.07 -0.06 -0.04 0.88 0.75 3iv9A1 GLU 737 H -0.02 0.34 0.04 -0.55 8.60 8.41 3iv9A1 GLU 737 HA -0.00 0.11 0.72 -0.75 4.29 4.36 3iv9A1 GLU 737 HB2 -0.05 0.05 0.25 -0.04 2.09 2.30 3iv9A1 GLU 737 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.96 3iv9A1 GLU 737 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3iv9A1 GLU 737 HG3 -0.02 0.53 0.03 -0.04 2.34 2.83 3iv9A1 ALA 738 H -0.00 0.27 0.01 -0.55 8.40 8.13 3iv9A1 ALA 738 HA 0.00 0.17 0.77 -0.75 4.34 4.53 3iv9A1 ALA 738 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 3iv9A1 SER 739 H 0.03 -0.00 -0.64 -0.55 8.46 7.30 3iv9A1 SER 739 HA 0.02 0.15 0.61 -0.75 4.49 4.52 3iv9A1 SER 739 HB2 0.05 -0.03 -0.10 -0.04 3.95 3.83 3iv9A1 SER 739 HB3 0.06 0.34 0.17 -0.04 3.93 4.46 3iv9A1 LYS 740 H 0.01 0.10 -0.32 -0.55 8.42 7.66 3iv9A1 LYS 740 HA 0.01 0.19 0.50 -0.75 4.32 4.27 3iv9A1 LYS 740 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 3iv9A1 LYS 740 HB3 0.01 -0.06 0.02 -0.04 1.79 1.73 3iv9A1 LYS 740 HG2 0.01 0.11 0.19 -0.04 1.46 1.73 3iv9A1 LYS 740 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 3iv9A1 LYS 740 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 3iv9A1 LYS 740 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 3iv9A1 LYS 740 HE2 0.00 0.27 0.15 -0.04 2.99 3.37 3iv9A1 LYS 740 HE3 0.00 -0.07 0.06 -0.04 2.99 2.94 3iv9A1 GLU 741 H 0.01 0.04 0.30 -0.55 8.60 8.41 3iv9A1 GLU 741 HA 0.01 0.18 0.83 -0.75 4.29 4.55 3iv9A1 GLU 741 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 3iv9A1 GLU 741 HB3 0.01 -0.09 0.13 -0.04 1.99 1.99 3iv9A1 GLU 741 HG2 0.01 0.01 -0.20 -0.04 2.34 2.12 3iv9A1 GLU 741 HG3 0.02 0.58 -0.19 -0.04 2.34 2.71 3iv9A1 GLN 742 H 0.01 0.01 0.14 -0.55 8.47 8.08 3iv9A1 GLN 742 HA 0.01 0.02 0.42 -0.75 4.36 4.06 3iv9A1 GLN 742 HB2 0.01 0.19 -0.04 -0.04 2.15 2.27 3iv9A1 GLN 742 HB3 0.01 0.06 -0.00 -0.04 2.02 2.04 3iv9A1 GLN 742 HG2 0.01 0.01 -0.08 -0.04 2.40 2.29 3iv9A1 GLN 742 HG3 0.01 0.02 0.00 -0.04 2.39 2.38 3iv9A1 GLN 742 HE21 0.01 0.01 -0.07 -0.04 6.97 6.87 3iv9A1 GLN 742 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 3iv9A1 CYS 743 H 0.01 0.65 0.09 -0.55 8.50 8.70 3iv9A1 CYS 743 HA 0.00 -0.07 0.37 -0.75 4.58 4.13 3iv9A1 CYS 743 HB2 0.01 0.13 0.11 -0.04 2.97 3.18 3iv9A1 CYS 743 HB3 0.01 -0.04 0.04 -0.04 2.97 2.94 3iv9A1 LYS 744 H -0.00 0.04 0.13 -0.55 8.42 8.03 3iv9A1 LYS 744 HA -0.01 0.08 0.53 -0.75 4.32 4.16 3iv9A1 LYS 744 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3iv9A1 LYS 744 HB3 -0.02 0.12 0.08 -0.04 1.79 1.93 3iv9A1 LYS 744 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 3iv9A1 LYS 744 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.42 3iv9A1 LYS 744 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 3iv9A1 LYS 744 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 3iv9A1 LYS 744 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3iv9A1 LYS 744 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3iv9A1 THR 745 H -0.04 0.07 0.15 -0.55 8.28 7.92 3iv9A1 THR 745 HA -0.05 0.23 0.83 -0.75 4.39 4.64 3iv9A1 THR 745 HB -0.06 0.22 0.34 -0.04 4.32 4.78 3iv9A1 THR 745 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.07 3iv9A1 ASN 746 H -0.22 0.40 0.13 -0.55 8.53 8.31 3iv9A1 ASN 746 HA -0.23 0.18 0.89 -0.75 4.76 4.84 3iv9A1 ASN 746 HB2 -0.92 0.02 -0.18 -0.04 2.88 1.76 3iv9A1 ASN 746 HB3 -1.07 -0.05 0.11 -0.04 2.79 1.74 3iv9A1 ASN 746 HD21 -0.08 -0.07 -0.01 -0.04 7.03 6.83 3iv9A1 ASN 746 HD22 -0.20 -0.07 0.05 -0.04 7.74 7.47 3iv9A1 GLY 747 H -0.13 -0.01 -0.03 -0.55 8.43 7.72 3iv9A1 GLY 747 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 3iv9A1 GLY 747 HA3 0.02 0.27 0.85 -0.51 4.01 4.64 3iv9A1 LYS 748 H 0.05 0.20 0.24 -0.55 8.42 8.36 3iv9A1 LYS 748 HA 0.07 0.30 1.02 -0.75 4.32 4.97 3iv9A1 LYS 748 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 3iv9A1 LYS 748 HB3 0.04 0.05 0.14 -0.04 1.79 1.99 3iv9A1 LYS 748 HG2 0.04 -0.08 -0.13 -0.04 1.46 1.25 3iv9A1 LYS 748 HG3 0.04 -0.04 0.00 -0.04 1.46 1.41 3iv9A1 LYS 748 HD2 0.03 0.23 -0.20 -0.04 1.69 1.71 3iv9A1 LYS 748 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.51 3iv9A1 LYS 748 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 3iv9A1 LYS 748 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 3iv9A1 MET 749 H 0.05 0.50 0.29 -0.55 8.47 8.76 3iv9A1 MET 749 HA 0.03 0.08 0.77 -0.75 4.52 4.64 3iv9A1 MET 749 HB2 0.06 0.07 -0.31 -0.04 2.15 1.93 3iv9A1 MET 749 HB3 0.04 0.01 -0.15 -0.04 2.03 1.89 3iv9A1 MET 749 HG2 -0.00 0.01 -0.68 -0.04 2.63 1.91 3iv9A1 MET 749 HG3 0.00 -0.10 -0.63 -0.04 2.56 1.79 3iv9A1 MET 749 HE3 -0.02 -0.01 -0.30 -0.04 2.10 1.72 3iv9A1 VAL 750 H -0.01 0.60 0.24 -0.55 8.24 8.53 3iv9A1 VAL 750 HA 0.00 0.24 0.80 -0.75 4.13 4.42 3iv9A1 VAL 750 HB -0.04 -0.02 0.17 -0.04 2.12 2.19 3iv9A1 VAL 750 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.80 3iv9A1 VAL 750 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 3iv9A1 ILE 751 H -0.01 0.34 0.01 -0.55 8.25 8.04 3iv9A1 ILE 751 HA -0.02 0.37 1.04 -0.75 4.18 4.81 3iv9A1 ILE 751 HB -0.01 -0.01 -0.19 -0.04 1.89 1.64 3iv9A1 ILE 751 HG12 -0.01 -0.10 -0.20 -0.04 1.49 1.14 3iv9A1 ILE 751 HG13 -0.02 0.22 -0.04 -0.04 1.21 1.33 3iv9A1 ILE 751 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 3iv9A1 ILE 751 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 3iv9A1 ALA 752 H -0.02 0.64 0.37 -0.55 8.40 8.84 3iv9A1 ALA 752 HA -0.01 -0.05 0.60 -0.75 4.34 4.13 3iv9A1 ALA 752 HB3 -0.02 0.05 -0.20 -0.04 1.41 1.19 3iv9A1 THR 753 H -0.01 0.78 0.27 -0.55 8.28 8.77 3iv9A1 THR 753 HA -0.01 0.11 0.96 -0.75 4.39 4.70 3iv9A1 THR 753 HB 0.01 -0.20 0.42 -0.04 4.32 4.51 3iv9A1 THR 753 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 3iv9A1 VAL 754 H -0.03 0.19 0.14 -0.55 8.24 8.00 3iv9A1 VAL 754 HA -0.04 0.05 0.25 -0.75 4.13 3.64 3iv9A1 VAL 754 HB -0.05 -0.13 0.01 -0.04 2.12 1.90 3iv9A1 VAL 754 HG13 -0.07 0.07 -0.23 -0.04 0.97 0.71 3iv9A1 VAL 754 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.70 3iv9A1 LYS 755 H -0.04 0.20 0.11 -0.55 8.42 8.13 3iv9A1 LYS 755 HA -0.03 -0.12 -0.02 -0.75 4.32 3.40 3iv9A1 LYS 755 HB2 -0.04 0.11 -0.07 -0.04 1.87 1.82 3iv9A1 LYS 755 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.76 3iv9A1 LYS 755 HG2 -0.05 -0.01 -0.30 -0.04 1.46 1.06 3iv9A1 LYS 755 HG3 -0.04 0.10 -0.26 -0.04 1.46 1.22 3iv9A1 LYS 755 HD2 -0.04 -0.22 0.07 -0.04 1.69 1.46 3iv9A1 LYS 755 HD3 -0.06 0.02 0.01 -0.04 1.68 1.62 3iv9A1 LYS 755 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.94 3iv9A1 LYS 755 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 3iv9A1 GLY 756 H -0.02 0.06 0.19 -0.55 8.43 8.12 3iv9A1 GLY 756 HA2 -0.02 -0.11 0.43 -0.51 4.01 3.80 3iv9A1 GLY 756 HA3 -0.03 0.19 0.80 -0.51 4.01 4.47 3iv9A1 ASP 757 H -0.01 0.67 -0.13 -0.55 8.40 8.38 3iv9A1 ASP 757 HA 0.05 0.09 0.64 -0.75 4.63 4.66 3iv9A1 ASP 757 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 3iv9A1 ASP 757 HB3 0.01 0.16 0.07 -0.04 2.70 2.90 3iv9A1 VAL 758 H 0.19 0.00 0.26 -0.55 8.24 8.14 3iv9A1 VAL 758 HA 0.05 0.22 0.96 -0.75 4.13 4.60 3iv9A1 VAL 758 HB 0.04 0.10 0.01 -0.04 2.12 2.23 3iv9A1 VAL 758 HG13 -0.11 0.02 0.04 -0.04 0.97 0.87 3iv9A1 VAL 758 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 3iv9A1 HIS 759 H 0.42 -0.06 0.17 -0.55 8.41 8.39 3iv9A1 HIS 759 HA -0.01 0.04 0.45 -0.75 4.63 4.36 3iv9A1 HIS 759 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.29 3iv9A1 HIS 759 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.16 3iv9A1 HIS 759 HD2 -0.00 0.03 0.04 -0.04 6.97 7.00 3iv9A1 HIS 759 HE1 0.00 0.11 0.07 -0.04 7.75 7.89 3iv9A1 ASP 760 H 0.00 0.01 0.29 -0.55 8.40 8.15 3iv9A1 ASP 760 HA 0.02 0.24 0.88 -0.75 4.63 5.01 3iv9A1 ASP 760 HB2 0.00 -0.01 -0.06 -0.04 2.71 2.61 3iv9A1 ASP 760 HB3 0.01 0.12 -0.24 -0.04 2.70 2.55 3iv9A1 ILE 761 H -0.03 0.08 0.16 -0.55 8.25 7.92 3iv9A1 ILE 761 HA -0.08 0.13 0.38 -0.75 4.18 3.85 3iv9A1 ILE 761 HB -0.08 -0.03 0.11 -0.04 1.89 1.85 3iv9A1 ILE 761 HG12 -0.10 0.05 0.04 -0.04 1.49 1.44 3iv9A1 ILE 761 HG13 -0.07 -0.10 0.10 -0.04 1.21 1.10 3iv9A1 ILE 761 HG23 -0.24 0.04 -0.11 -0.04 0.93 0.58 3iv9A1 ILE 761 HD13 -0.11 0.03 -0.10 -0.04 0.88 0.67 3iv9A1 GLY 762 H -0.02 0.09 -0.20 -0.55 8.43 7.75 3iv9A1 GLY 762 HA2 -0.05 0.14 0.33 -0.51 4.01 3.91 3iv9A1 GLY 762 HA3 -0.01 0.05 0.21 -0.51 4.01 3.74 3iv9A1 LYS 763 H -0.02 0.22 -0.81 -0.55 8.42 7.27 3iv9A1 LYS 763 HA -0.02 0.09 0.51 -0.75 4.32 4.15 3iv9A1 LYS 763 HB2 -0.00 -0.06 -0.10 -0.04 1.87 1.66 3iv9A1 LYS 763 HB3 -0.01 0.20 0.07 -0.04 1.79 2.01 3iv9A1 LYS 763 HG2 -0.01 -0.01 -0.30 -0.04 1.46 1.09 3iv9A1 LYS 763 HG3 -0.01 0.02 -0.19 -0.04 1.46 1.24 3iv9A1 LYS 763 HD2 -0.01 -0.02 -0.33 -0.04 1.69 1.29 3iv9A1 LYS 763 HD3 -0.00 0.02 -0.28 -0.04 1.68 1.37 3iv9A1 LYS 763 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.90 3iv9A1 LYS 763 HE3 -0.00 0.01 -0.21 -0.04 2.99 2.75 3iv9A1 ASN 764 H -0.04 0.48 0.10 -0.55 8.53 8.52 3iv9A1 ASN 764 HA -0.02 0.08 0.41 -0.75 4.76 4.47 3iv9A1 ASN 764 HB2 -0.08 0.03 0.07 -0.04 2.88 2.86 3iv9A1 ASN 764 HB3 -0.04 0.01 0.04 -0.04 2.79 2.76 3iv9A1 ASN 764 HD21 -0.00 -0.04 -0.11 -0.04 7.03 6.83 3iv9A1 ASN 764 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 3iv9A1 ILE 765 H -0.06 0.39 -0.36 -0.55 8.25 7.66 3iv9A1 ILE 765 HA -0.07 0.10 0.48 -0.75 4.18 3.93 3iv9A1 ILE 765 HB -0.06 0.05 0.08 -0.04 1.89 1.91 3iv9A1 ILE 765 HG12 -0.16 -0.01 -0.05 -0.04 1.49 1.22 3iv9A1 ILE 765 HG13 -0.18 0.03 -0.07 -0.04 1.21 0.95 3iv9A1 ILE 765 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.69 3iv9A1 ILE 765 HD13 -0.16 -0.03 -0.04 -0.04 0.88 0.62 3iv9A1 VAL 766 H -0.03 0.30 -0.14 -0.55 8.24 7.82 3iv9A1 VAL 766 HA -0.03 0.01 0.35 -0.75 4.13 3.71 3iv9A1 VAL 766 HB -0.03 0.13 -0.04 -0.04 2.12 2.14 3iv9A1 VAL 766 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 3iv9A1 VAL 766 HG23 -0.02 0.03 0.04 -0.04 0.95 0.95 3iv9A1 GLY 767 H -0.03 0.22 -0.72 -0.55 8.43 7.36 3iv9A1 GLY 767 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 3iv9A1 GLY 767 HA3 -0.01 0.05 0.19 -0.51 4.01 3.73 3iv9A1 VAL 768 H -0.02 0.39 -0.18 -0.55 8.24 7.87 3iv9A1 VAL 768 HA -0.00 0.12 0.59 -0.75 4.13 4.09 3iv9A1 VAL 768 HB -0.01 0.04 0.08 -0.04 2.12 2.19 3iv9A1 VAL 768 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 3iv9A1 VAL 768 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 3iv9A1 VAL 769 H -0.04 0.55 -0.11 -0.55 8.24 8.08 3iv9A1 VAL 769 HA -0.12 0.02 0.27 -0.75 4.13 3.54 3iv9A1 VAL 769 HB -0.05 0.06 0.07 -0.04 2.12 2.17 3iv9A1 VAL 769 HG13 -0.04 0.07 -0.05 -0.04 0.97 0.91 3iv9A1 VAL 769 HG23 -0.05 0.07 -0.05 -0.04 0.95 0.88 3iv9A1 LEU 770 H -0.04 0.28 -0.73 -0.55 8.37 7.33 3iv9A1 LEU 770 HA -0.07 0.11 0.61 -0.75 4.35 4.24 3iv9A1 LEU 770 HB2 -0.04 0.17 -0.07 -0.04 1.64 1.66 3iv9A1 LEU 770 HB3 -0.17 -0.03 -0.09 -0.04 1.64 1.31 3iv9A1 LEU 770 HG -0.10 0.23 -0.07 -0.04 1.64 1.65 3iv9A1 LEU 770 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.52 3iv9A1 LEU 770 HD23 -0.31 -0.02 -0.23 -0.04 0.89 0.29 3iv9A1 GLN 771 H 0.01 0.21 -0.15 -0.55 8.47 7.99 3iv9A1 GLN 771 HA 0.07 0.27 0.50 -0.75 4.36 4.45 3iv9A1 GLN 771 HB2 0.01 -0.00 0.18 -0.04 2.15 2.30 3iv9A1 GLN 771 HB3 0.03 -0.04 0.20 -0.04 2.02 2.16 3iv9A1 GLN 771 HG2 0.04 0.05 0.12 -0.04 2.40 2.57 3iv9A1 GLN 771 HG3 0.02 0.38 0.23 -0.04 2.39 2.98 3iv9A1 GLN 771 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 3iv9A1 GLN 771 HE22 0.01 0.07 -0.46 -0.04 7.69 7.27 3iv9A1 CYS 772 H 0.02 0.06 -1.23 -0.55 8.50 6.81 3iv9A1 CYS 772 HA 0.00 0.13 0.75 -0.75 4.58 4.71 3iv9A1 CYS 772 HB2 -0.07 0.24 -0.05 -0.04 2.97 3.05 3iv9A1 CYS 772 HB3 -0.06 -0.05 0.05 -0.04 2.97 2.87 3iv9A1 ASN 773 H 0.11 0.52 -0.20 -0.55 8.53 8.41 3iv9A1 ASN 773 HA 0.09 0.16 0.77 -0.75 4.76 5.03 3iv9A1 ASN 773 HB2 0.28 0.04 0.17 -0.04 2.88 3.32 3iv9A1 ASN 773 HB3 0.38 -0.01 0.19 -0.04 2.79 3.32 3iv9A1 ASN 773 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 3iv9A1 ASN 773 HD22 -0.01 0.01 0.12 -0.04 7.74 7.83 3iv9A1 ASN 774 H 0.08 0.11 -0.39 -0.55 8.53 7.78 3iv9A1 ASN 774 HA 0.03 0.07 0.19 -0.75 4.76 4.29 3iv9A1 ASN 774 HB2 -0.01 -0.03 -0.27 -0.04 2.88 2.52 3iv9A1 ASN 774 HB3 -0.09 0.18 0.08 -0.04 2.79 2.92 3iv9A1 ASN 774 HD21 -0.05 0.21 0.10 -0.04 7.03 7.26 3iv9A1 ASN 774 HD22 -0.10 0.03 -0.23 -0.04 7.74 7.41 3iv9A1 TYR 775 H 0.32 0.32 -0.31 -0.55 8.29 8.07 3iv9A1 TYR 775 HA 0.01 0.01 0.58 -0.75 4.56 4.41 3iv9A1 TYR 775 HB2 0.00 -0.07 -0.16 -0.04 3.06 2.79 3iv9A1 TYR 775 HB3 0.01 0.07 -0.20 -0.04 2.98 2.81 3iv9A1 TYR 775 HD2 0.01 -0.02 -0.21 -0.04 7.15 6.89 3iv9A1 TYR 775 HE2 0.01 0.01 -0.06 -0.04 6.85 6.78 3iv9A1 GLU 776 H 0.08 0.43 0.26 -0.55 8.60 8.82 3iv9A1 GLU 776 HA 0.05 0.09 0.60 -0.75 4.29 4.27 3iv9A1 GLU 776 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 3iv9A1 GLU 776 HB3 0.04 -0.10 0.16 -0.04 1.99 2.05 3iv9A1 GLU 776 HG2 0.03 -0.06 -0.18 -0.04 2.34 2.09 3iv9A1 GLU 776 HG3 0.02 0.03 -0.01 -0.04 2.34 2.35 3iv9A1 ILE 777 H 0.04 0.20 0.10 -0.55 8.25 8.04 3iv9A1 ILE 777 HA 0.04 0.30 1.08 -0.75 4.18 4.84 3iv9A1 ILE 777 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 3iv9A1 ILE 777 HG12 0.06 0.08 -0.46 -0.04 1.49 1.13 3iv9A1 ILE 777 HG13 0.01 0.18 -0.03 -0.04 1.21 1.33 3iv9A1 ILE 777 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.69 3iv9A1 ILE 777 HD13 0.02 0.02 -0.25 -0.04 0.88 0.63 3iv9A1 VAL 778 H 0.02 0.37 0.07 -0.55 8.24 8.15 3iv9A1 VAL 778 HA 0.02 0.09 0.62 -0.75 4.13 4.10 3iv9A1 VAL 778 HB 0.02 0.01 0.02 -0.04 2.12 2.13 3iv9A1 VAL 778 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 3iv9A1 VAL 778 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 3iv9A1 ASP 779 H 0.02 0.28 0.18 -0.55 8.40 8.33 3iv9A1 ASP 779 HA 0.00 0.16 0.50 -0.75 4.63 4.54 3iv9A1 ASP 779 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 3iv9A1 ASP 779 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 3iv9A1 LEU 780 H 0.00 0.06 0.35 -0.55 8.37 8.24 3iv9A1 LEU 780 HA 0.01 0.24 0.89 -0.75 4.35 4.74 3iv9A1 LEU 780 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.54 3iv9A1 LEU 780 HB3 -0.00 -0.07 -0.05 -0.04 1.64 1.48 3iv9A1 LEU 780 HG -0.00 0.18 -0.35 -0.04 1.64 1.42 3iv9A1 LEU 780 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 3iv9A1 LEU 780 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3iv9A1 GLY 781 H 0.00 -0.02 0.20 -0.55 8.43 8.07 3iv9A1 GLY 781 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 3iv9A1 GLY 781 HA3 0.01 0.27 0.86 -0.51 4.01 4.64 3iv9A1 VAL 782 H 0.02 0.21 0.16 -0.55 8.24 8.07 3iv9A1 VAL 782 HA 0.01 0.13 0.99 -0.75 4.13 4.51 3iv9A1 VAL 782 HB 0.03 0.26 0.18 -0.04 2.12 2.55 3iv9A1 VAL 782 HG13 0.02 0.07 -0.25 -0.04 0.97 0.77 3iv9A1 VAL 782 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.93 3iv9A1 MET 783 H 0.01 0.38 0.11 -0.55 8.47 8.42 3iv9A1 MET 783 HA -0.01 -0.42 0.43 -0.75 4.52 3.77 3iv9A1 MET 783 HB2 0.01 0.16 -0.15 -0.04 2.15 2.12 3iv9A1 MET 783 HB3 -0.01 -0.08 0.23 -0.04 2.03 2.13 3iv9A1 MET 783 HG2 0.01 -0.20 -0.27 -0.04 2.63 2.13 3iv9A1 MET 783 HG3 0.03 0.42 -0.20 -0.04 2.56 2.77 3iv9A1 MET 783 HE3 0.09 0.01 -0.09 -0.04 2.10 2.07 3iv9A1 VAL 784 H -0.01 0.40 -0.45 -0.55 8.24 7.63 3iv9A1 VAL 784 HA -0.02 0.24 0.69 -0.75 4.13 4.28 3iv9A1 VAL 784 HB -0.01 0.12 -0.29 -0.04 2.12 1.89 3iv9A1 VAL 784 HG13 -0.02 0.03 -0.27 -0.04 0.97 0.67 3iv9A1 VAL 784 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 3iv9A1 PRO 785 HA -0.04 0.02 0.49 -0.51 4.44 4.40 3iv9A1 PRO 785 HB2 -0.02 -0.14 0.16 -0.04 2.28 2.23 3iv9A1 PRO 785 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 3iv9A1 PRO 785 HG2 -0.03 0.10 0.12 -0.04 2.03 2.18 3iv9A1 PRO 785 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 3iv9A1 PRO 785 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 3iv9A1 PRO 785 HD3 -0.02 0.40 0.37 -0.04 3.65 4.36 3iv9A1 ALA 786 H -0.04 0.19 0.20 -0.55 8.40 8.21 3iv9A1 ALA 786 HA -0.05 0.07 0.29 -0.75 4.34 3.90 3iv9A1 ALA 786 HB3 -0.05 0.04 0.07 -0.04 1.41 1.44 3iv9A1 GLU 787 H -0.02 -0.03 -0.66 -0.55 8.60 7.35 3iv9A1 GLU 787 HA 0.00 0.15 0.46 -0.75 4.29 4.15 3iv9A1 GLU 787 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 3iv9A1 GLU 787 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 3iv9A1 GLU 787 HG2 -0.00 0.08 -0.04 -0.04 2.34 2.33 3iv9A1 GLU 787 HG3 -0.01 -0.10 -0.03 -0.04 2.34 2.15 3iv9A1 LYS 788 H -0.01 0.15 -0.02 -0.55 8.42 7.99 3iv9A1 LYS 788 HA 0.00 0.06 0.37 -0.75 4.32 3.99 3iv9A1 LYS 788 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 3iv9A1 LYS 788 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 3iv9A1 LYS 788 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.09 3iv9A1 LYS 788 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 3iv9A1 LYS 788 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 3iv9A1 LYS 788 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 3iv9A1 LYS 788 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 3iv9A1 LYS 788 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3iv9A1 ILE 789 H -0.03 0.33 -0.46 -0.55 8.25 7.55 3iv9A1 ILE 789 HA -0.03 0.05 0.22 -0.75 4.18 3.67 3iv9A1 ILE 789 HB -0.06 0.11 -0.05 -0.04 1.89 1.85 3iv9A1 ILE 789 HG12 -0.04 -0.01 -0.25 -0.04 1.49 1.16 3iv9A1 ILE 789 HG13 -0.03 0.07 -0.36 -0.04 1.21 0.85 3iv9A1 ILE 789 HG23 -0.09 0.01 -0.30 -0.04 0.93 0.50 3iv9A1 ILE 789 HD13 -0.05 -0.02 -0.27 -0.04 0.88 0.50 3iv9A1 LEU 790 H -0.03 0.41 -0.17 -0.55 8.37 8.03 3iv9A1 LEU 790 HA -0.15 0.06 0.42 -0.75 4.35 3.93 3iv9A1 LEU 790 HB2 0.09 0.06 0.08 -0.04 1.64 1.83 3iv9A1 LEU 790 HB3 0.30 0.02 -0.03 -0.04 1.64 1.89 3iv9A1 LEU 790 HG -0.07 0.18 0.09 -0.04 1.64 1.79 3iv9A1 LEU 790 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.87 3iv9A1 LEU 790 HD23 -0.51 -0.01 -0.09 -0.04 0.89 0.24 3iv9A1 ARG 791 H 0.04 0.50 -0.21 -0.55 8.46 8.23 3iv9A1 ARG 791 HA 0.08 0.03 0.40 -0.75 4.34 4.10 3iv9A1 ARG 791 HB2 0.02 0.10 0.16 -0.04 1.90 2.14 3iv9A1 ARG 791 HB3 0.03 -0.03 -0.00 -0.04 1.80 1.75 3iv9A1 ARG 791 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.63 3iv9A1 ARG 791 HG3 0.04 0.12 0.04 -0.04 1.67 1.83 3iv9A1 ARG 791 HD2 0.01 -0.06 -0.16 -0.04 3.22 2.97 3iv9A1 ARG 791 HD3 0.01 -0.11 -0.53 -0.04 3.22 2.54 3iv9A1 THR 792 H 0.02 0.62 -0.14 -0.55 8.28 8.23 3iv9A1 THR 792 HA 0.02 -0.00 0.30 -0.75 4.39 3.96 3iv9A1 THR 792 HB -0.00 0.12 0.06 -0.04 4.32 4.46 3iv9A1 THR 792 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 3iv9A1 ALA 793 H 0.01 0.42 -0.31 -0.55 8.40 7.98 3iv9A1 ALA 793 HA 0.02 -0.07 0.31 -0.75 4.34 3.85 3iv9A1 ALA 793 HB3 -0.03 0.07 0.07 -0.04 1.41 1.49 3iv9A1 LYS 794 H 0.14 0.42 -0.40 -0.55 8.42 8.02 3iv9A1 LYS 794 HA 0.11 0.08 0.64 -0.75 4.32 4.39 3iv9A1 LYS 794 HB2 0.07 0.06 0.25 -0.04 1.87 2.21 3iv9A1 LYS 794 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 3iv9A1 LYS 794 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.45 3iv9A1 LYS 794 HG3 0.32 0.21 0.05 -0.04 1.46 2.01 3iv9A1 LYS 794 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 3iv9A1 LYS 794 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 3iv9A1 LYS 794 HE2 -0.49 0.05 -0.04 -0.04 2.99 2.47 3iv9A1 LYS 794 HE3 0.05 -0.03 -0.09 -0.04 2.99 2.87 3iv9A1 GLU 795 H 0.05 0.64 0.19 -0.55 8.60 8.93 3iv9A1 GLU 795 HA 0.02 -0.02 0.32 -0.75 4.29 3.87 3iv9A1 GLU 795 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 3iv9A1 GLU 795 HB3 0.02 -0.04 0.04 -0.04 1.99 1.98 3iv9A1 GLU 795 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 3iv9A1 GLU 795 HG3 0.03 0.08 0.05 -0.04 2.34 2.45 3iv9A1 VAL 796 H 0.04 0.29 -0.85 -0.55 8.24 7.18 3iv9A1 VAL 796 HA 0.02 0.16 0.91 -0.75 4.13 4.46 3iv9A1 VAL 796 HB 0.03 -0.03 -0.13 -0.04 2.12 1.95 3iv9A1 VAL 796 HG13 0.02 -0.03 0.00 -0.04 0.97 0.93 3iv9A1 VAL 796 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 3iv9A1 ASN 797 H 0.05 0.58 -0.03 -0.55 8.53 8.58 3iv9A1 ASN 797 HA 0.06 0.05 0.49 -0.75 4.76 4.60 3iv9A1 ASN 797 HB2 0.03 -0.01 -0.03 -0.04 2.88 2.83 3iv9A1 ASN 797 HB3 0.03 0.07 -0.04 -0.04 2.79 2.81 3iv9A1 ASN 797 HD21 0.03 -0.06 0.05 -0.04 7.03 7.00 3iv9A1 ASN 797 HD22 0.03 -0.01 0.10 -0.04 7.74 7.82 3iv9A1 ALA 798 H 0.06 0.40 0.03 -0.55 8.40 8.34 3iv9A1 ALA 798 HA 0.04 0.01 0.34 -0.75 4.34 3.97 3iv9A1 ALA 798 HB3 0.03 -0.04 0.02 -0.04 1.41 1.38 3iv9A1 ASP 799 H 0.05 0.57 0.31 -0.55 8.40 8.78 3iv9A1 ASP 799 HA 0.06 0.16 0.83 -0.75 4.63 4.93 3iv9A1 ASP 799 HB2 0.07 0.08 0.19 -0.04 2.71 3.01 3iv9A1 ASP 799 HB3 0.06 -0.00 0.18 -0.04 2.70 2.90 3iv9A1 LEU 800 H 0.04 0.13 0.25 -0.55 8.37 8.24 3iv9A1 LEU 800 HA 0.02 0.27 0.61 -0.75 4.35 4.50 3iv9A1 LEU 800 HB2 0.03 -0.07 -0.11 -0.04 1.64 1.46 3iv9A1 LEU 800 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.45 3iv9A1 LEU 800 HG 0.05 0.17 0.03 -0.04 1.64 1.84 3iv9A1 LEU 800 HD13 0.09 -0.05 -0.43 -0.04 0.93 0.50 3iv9A1 LEU 800 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 3iv9A1 ILE 801 H -0.03 0.36 0.03 -0.55 8.25 8.05 3iv9A1 ILE 801 HA -0.05 0.26 0.86 -0.75 4.18 4.49 3iv9A1 ILE 801 HB -0.16 0.07 0.10 -0.04 1.89 1.86 3iv9A1 ILE 801 HG12 -0.12 0.02 -0.03 -0.04 1.49 1.32 3iv9A1 ILE 801 HG13 -0.14 -0.02 -0.56 -0.04 1.21 0.45 3iv9A1 ILE 801 HG23 -0.13 -0.02 -0.20 -0.04 0.93 0.54 3iv9A1 ILE 801 HD13 -0.43 -0.01 -0.12 -0.04 0.88 0.28 3iv9A1 GLY 802 H -0.04 0.56 0.15 -0.55 8.43 8.55 3iv9A1 GLY 802 HA2 -0.02 0.32 1.06 -0.51 4.01 4.86 3iv9A1 GLY 802 HA3 -0.02 -0.06 0.23 -0.51 4.01 3.65 3iv9A1 LEU 803 H -0.02 0.66 0.30 -0.55 8.37 8.76 3iv9A1 LEU 803 HA -0.03 0.33 1.06 -0.75 4.35 4.96 3iv9A1 LEU 803 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 3iv9A1 LEU 803 HB3 -0.04 -0.12 0.03 -0.04 1.64 1.47 3iv9A1 LEU 803 HG -0.07 0.06 -0.27 -0.04 1.64 1.32 3iv9A1 LEU 803 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.72 3iv9A1 LEU 803 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 3iv9A1 SER 804 H -0.02 0.41 0.42 -0.55 8.46 8.72 3iv9A1 SER 804 HA -0.01 0.30 0.95 -0.75 4.49 4.98 3iv9A1 SER 804 HB2 -0.01 0.06 -0.27 -0.04 3.95 3.69 3iv9A1 SER 804 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 3iv9A1 GLY 805 H -0.04 0.73 0.28 -0.55 8.43 8.85 3iv9A1 GLY 805 HA2 -0.06 0.05 0.80 -0.51 4.01 4.29 3iv9A1 GLY 805 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 3iv9A1 LEU 806 H -0.23 0.04 0.24 -0.55 8.37 7.88 3iv9A1 LEU 806 HA -0.17 0.19 1.12 -0.75 4.35 4.74 3iv9A1 LEU 806 HB2 -1.05 -0.04 0.14 -0.04 1.64 0.65 3iv9A1 LEU 806 HB3 -0.40 0.11 0.19 -0.04 1.64 1.50 3iv9A1 LEU 806 HG -0.10 -0.18 0.12 -0.04 1.64 1.44 3iv9A1 LEU 806 HD13 -0.05 -0.03 -0.29 -0.04 0.93 0.52 3iv9A1 LEU 806 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 3iv9A1 ILE 807 H -0.18 -0.11 0.15 -0.55 8.25 7.57 3iv9A1 ILE 807 HA -0.07 0.32 0.88 -0.75 4.18 4.56 3iv9A1 ILE 807 HB -0.24 0.07 0.24 -0.04 1.89 1.92 3iv9A1 ILE 807 HG12 -0.08 -0.19 0.14 -0.04 1.49 1.32 3iv9A1 ILE 807 HG13 -0.12 -0.25 -0.15 -0.04 1.21 0.64 3iv9A1 ILE 807 HG23 0.04 0.01 0.08 -0.04 0.93 1.02 3iv9A1 ILE 807 HD13 -0.04 0.06 -0.05 -0.04 0.88 0.80 3iv9A1 THR 808 H -0.06 0.23 0.22 -0.55 8.28 8.13 3iv9A1 THR 808 HA -0.03 0.10 0.50 -0.75 4.39 4.22 3iv9A1 THR 808 HB 0.16 0.03 0.24 -0.04 4.32 4.72 3iv9A1 THR 808 HG23 0.10 0.04 -0.03 -0.04 1.22 1.29 3iv9A1 PRO 809 HA -0.20 0.13 0.39 -0.51 4.44 4.25 3iv9A1 PRO 809 HB2 -0.10 -0.02 -0.03 -0.04 2.28 2.09 3iv9A1 PRO 809 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 3iv9A1 PRO 809 HG2 0.10 0.22 0.10 -0.04 2.03 2.41 3iv9A1 PRO 809 HG3 0.20 0.06 0.11 -0.04 2.03 2.36 3iv9A1 PRO 809 HD2 -0.29 -0.04 0.11 -0.04 3.68 3.42 3iv9A1 PRO 809 HD3 -0.43 0.14 0.27 -0.04 3.65 3.59 3iv9A1 SER 810 H -0.12 0.09 -0.69 -0.55 8.46 7.19 3iv9A1 SER 810 HA -0.10 0.06 0.29 -0.75 4.49 3.99 3iv9A1 SER 810 HB2 -0.13 0.28 -0.00 -0.04 3.95 4.06 3iv9A1 SER 810 HB3 -0.10 0.01 -0.07 -0.04 3.93 3.73 3iv9A1 LEU 811 H -0.16 0.31 -0.08 -0.55 8.37 7.88 3iv9A1 LEU 811 HA -0.21 -0.02 0.26 -0.75 4.35 3.62 3iv9A1 LEU 811 HB2 -0.16 0.17 0.03 -0.04 1.64 1.65 3iv9A1 LEU 811 HB3 -0.60 0.02 0.01 -0.04 1.64 1.03 3iv9A1 LEU 811 HG -0.27 0.03 0.03 -0.04 1.64 1.40 3iv9A1 LEU 811 HD13 -0.29 0.02 -0.01 -0.04 0.93 0.60 3iv9A1 LEU 811 HD23 -0.76 -0.03 -0.04 -0.04 0.89 0.03 3iv9A1 ASP 812 H -0.10 0.22 -0.80 -0.55 8.40 7.17 3iv9A1 ASP 812 HA -0.02 0.14 0.69 -0.75 4.63 4.69 3iv9A1 ASP 812 HB2 -0.10 0.05 0.04 -0.04 2.71 2.66 3iv9A1 ASP 812 HB3 -0.17 0.11 0.10 -0.04 2.70 2.70 3iv9A1 GLU 813 H -0.11 0.56 0.24 -0.55 8.60 8.75 3iv9A1 GLU 813 HA -0.09 0.04 0.51 -0.75 4.29 4.00 3iv9A1 GLU 813 HB2 -0.11 0.18 0.17 -0.04 2.09 2.28 3iv9A1 GLU 813 HB3 -0.08 -0.13 -0.02 -0.04 1.99 1.73 3iv9A1 GLU 813 HG2 -0.11 0.02 0.04 -0.04 2.34 2.25 3iv9A1 GLU 813 HG3 -0.09 0.15 0.04 -0.04 2.34 2.41 3iv9A1 MET 814 H -0.06 0.42 -0.49 -0.55 8.47 7.79 3iv9A1 MET 814 HA -0.06 0.03 0.52 -0.75 4.52 4.26 3iv9A1 MET 814 HB2 -0.03 0.17 -0.05 -0.04 2.15 2.19 3iv9A1 MET 814 HB3 -0.04 0.01 -0.10 -0.04 2.03 1.86 3iv9A1 MET 814 HG2 -0.06 -0.08 -0.17 -0.04 2.63 2.28 3iv9A1 MET 814 HG3 -0.08 0.18 -0.41 -0.04 2.56 2.20 3iv9A1 MET 814 HE3 -0.03 -0.04 -0.12 -0.04 2.10 1.86 3iv9A1 VAL 815 H -0.01 0.36 -0.12 -0.55 8.24 7.91 3iv9A1 VAL 815 HA -0.00 0.04 0.37 -0.75 4.13 3.79 3iv9A1 VAL 815 HB -0.02 0.07 0.12 -0.04 2.12 2.26 3iv9A1 VAL 815 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.98 3iv9A1 VAL 815 HG23 0.04 0.10 0.16 -0.04 0.95 1.21 3iv9A1 ASN 816 H -0.04 0.16 -0.74 -0.55 8.53 7.35 3iv9A1 ASN 816 HA -0.03 0.08 0.41 -0.75 4.76 4.47 3iv9A1 ASN 816 HB2 -0.05 0.05 0.08 -0.04 2.88 2.92 3iv9A1 ASN 816 HB3 -0.05 0.20 0.09 -0.04 2.79 2.98 3iv9A1 ASN 816 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.91 3iv9A1 ASN 816 HD22 -0.05 0.03 0.00 -0.04 7.74 7.68 3iv9A1 VAL 817 H -0.06 0.32 -0.15 -0.55 8.24 7.80 3iv9A1 VAL 817 HA -0.07 -0.00 0.39 -0.75 4.13 3.69 3iv9A1 VAL 817 HB -0.10 0.13 0.08 -0.04 2.12 2.19 3iv9A1 VAL 817 HG13 -0.17 0.00 -0.11 -0.04 0.97 0.65 3iv9A1 VAL 817 HG23 -0.07 0.02 0.11 -0.04 0.95 0.97 3iv9A1 ALA 818 H -0.07 0.39 -0.27 -0.55 8.40 7.91 3iv9A1 ALA 818 HA -0.23 0.03 0.27 -0.75 4.34 3.65 3iv9A1 ALA 818 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 3iv9A1 LYS 819 H -0.01 0.34 -0.34 -0.55 8.42 7.85 3iv9A1 LYS 819 HA 0.06 0.26 0.52 -0.75 4.32 4.40 3iv9A1 LYS 819 HB2 -0.00 0.11 0.20 -0.04 1.87 2.13 3iv9A1 LYS 819 HB3 0.02 -0.08 -0.00 -0.04 1.79 1.69 3iv9A1 LYS 819 HG2 0.02 0.03 0.07 -0.04 1.46 1.53 3iv9A1 LYS 819 HG3 0.01 0.19 0.10 -0.04 1.46 1.71 3iv9A1 LYS 819 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3iv9A1 LYS 819 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3iv9A1 LYS 819 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3iv9A1 LYS 819 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 3iv9A1 GLU 820 H -0.01 0.49 -0.07 -0.55 8.60 8.46 3iv9A1 GLU 820 HA 0.05 0.03 0.41 -0.75 4.29 4.02 3iv9A1 GLU 820 HB2 -0.02 0.06 0.16 -0.04 2.09 2.26 3iv9A1 GLU 820 HB3 0.05 -0.02 -0.07 -0.04 1.99 1.91 3iv9A1 GLU 820 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 3iv9A1 GLU 820 HG3 0.00 -0.11 -0.08 -0.04 2.34 2.11 3iv9A1 MET 821 H -0.06 0.69 -0.15 -0.55 8.47 8.40 3iv9A1 MET 821 HA 0.56 -0.00 0.40 -0.75 4.52 4.73 3iv9A1 MET 821 HB2 -0.64 0.14 0.03 -0.04 2.15 1.64 3iv9A1 MET 821 HB3 -0.38 -0.01 -0.07 -0.04 2.03 1.52 3iv9A1 MET 821 HG2 -0.70 -0.08 -0.05 -0.04 2.63 1.77 3iv9A1 MET 821 HG3 -0.33 0.19 -0.02 -0.04 2.56 2.36 3iv9A1 MET 821 HE3 -0.52 0.04 -0.14 -0.04 2.10 1.44 3iv9A1 GLU 822 H 0.17 0.40 -0.37 -0.55 8.60 8.25 3iv9A1 GLU 822 HA 0.33 0.06 0.56 -0.75 4.29 4.48 3iv9A1 GLU 822 HB2 0.44 -0.06 0.31 -0.04 2.09 2.74 3iv9A1 GLU 822 HB3 0.17 0.19 0.28 -0.04 1.99 2.58 3iv9A1 GLU 822 HG2 0.08 0.08 -0.04 -0.04 2.34 2.42 3iv9A1 GLU 822 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.32 3iv9A1 ARG 823 H 0.11 0.28 -0.26 -0.55 8.46 8.05 3iv9A1 ARG 823 HA 0.05 0.14 0.83 -0.75 4.34 4.60 3iv9A1 ARG 823 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 3iv9A1 ARG 823 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 3iv9A1 ARG 823 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 3iv9A1 ARG 823 HG3 0.02 -0.01 0.13 -0.04 1.67 1.77 3iv9A1 ARG 823 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 3iv9A1 ARG 823 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3iv9A1 GLN 824 H 0.12 0.19 -0.31 -0.55 8.47 7.93 3iv9A1 GLN 824 HA -0.02 0.17 0.90 -0.75 4.36 4.66 3iv9A1 GLN 824 HB2 0.11 0.08 0.07 -0.04 2.15 2.36 3iv9A1 GLN 824 HB3 -0.13 -0.06 0.12 -0.04 2.02 1.91 3iv9A1 GLN 824 HG2 0.01 0.02 -0.06 -0.04 2.40 2.34 3iv9A1 GLN 824 HG3 0.07 0.06 -0.14 -0.04 2.39 2.33 3iv9A1 GLN 824 HE21 0.09 -0.09 -0.06 -0.04 6.97 6.87 3iv9A1 GLN 824 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.67 3iv9A1 GLY 825 H 0.06 0.12 -0.22 -0.55 8.43 7.84 3iv9A1 GLY 825 HA2 0.02 0.04 0.26 -0.51 4.01 3.83 3iv9A1 GLY 825 HA3 -0.06 0.04 0.45 -0.51 4.01 3.93 3iv9A1 PHE 826 H 0.24 0.44 0.06 -0.55 8.34 8.53 3iv9A1 PHE 826 HA 0.07 0.03 0.43 -0.75 4.62 4.40 3iv9A1 PHE 826 HB2 0.11 0.07 0.12 -0.04 3.15 3.42 3iv9A1 PHE 826 HB3 0.11 0.01 -0.01 -0.04 3.06 3.13 3iv9A1 PHE 826 HD2 0.01 -0.05 0.05 -0.04 7.28 7.26 3iv9A1 PHE 826 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.21 3iv9A1 PHE 826 HZ -0.01 0.11 -0.03 -0.04 7.32 7.35 3iv9A1 THR 827 H 0.33 -0.15 0.22 -0.55 8.28 8.13 3iv9A1 THR 827 HA 0.14 0.18 0.74 -0.75 4.39 4.69 3iv9A1 THR 827 HB 0.09 -0.02 0.00 -0.04 4.32 4.35 3iv9A1 THR 827 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 3iv9A1 ILE 828 H 0.24 -0.21 0.16 -0.55 8.25 7.90 3iv9A1 ILE 828 HA 0.10 0.14 0.52 -0.75 4.18 4.18 3iv9A1 ILE 828 HB 0.05 0.11 -0.24 -0.04 1.89 1.77 3iv9A1 ILE 828 HG12 0.22 -0.22 0.08 -0.04 1.49 1.52 3iv9A1 ILE 828 HG13 -0.05 0.09 -0.15 -0.04 1.21 1.06 3iv9A1 ILE 828 HG23 0.11 0.04 0.05 -0.04 0.93 1.09 3iv9A1 ILE 828 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.58 3iv9A1 PRO 829 HA 0.13 0.24 0.49 -0.51 4.44 4.79 3iv9A1 PRO 829 HB2 0.03 -0.13 0.02 -0.04 2.28 2.16 3iv9A1 PRO 829 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 3iv9A1 PRO 829 HG2 0.04 0.05 0.12 -0.04 2.03 2.20 3iv9A1 PRO 829 HG3 0.03 0.05 0.18 -0.04 2.03 2.25 3iv9A1 PRO 829 HD2 0.05 0.28 0.40 -0.04 3.68 4.37 3iv9A1 PRO 829 HD3 0.06 0.14 0.36 -0.04 3.65 4.17 3iv9A1 LEU 830 H 0.06 0.67 0.31 -0.55 8.37 8.86 3iv9A1 LEU 830 HA -0.07 0.21 0.89 -0.75 4.35 4.63 3iv9A1 LEU 830 HB2 -0.26 0.10 -0.16 -0.04 1.64 1.29 3iv9A1 LEU 830 HB3 -0.02 0.01 0.13 -0.04 1.64 1.72 3iv9A1 LEU 830 HG -0.05 -0.10 -0.27 -0.04 1.64 1.18 3iv9A1 LEU 830 HD13 -0.16 0.02 -0.12 -0.04 0.93 0.64 3iv9A1 LEU 830 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.47 3iv9A1 LEU 831 H -0.01 0.56 0.22 -0.55 8.37 8.59 3iv9A1 LEU 831 HA 0.05 0.38 0.99 -0.75 4.35 5.02 3iv9A1 LEU 831 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 3iv9A1 LEU 831 HB3 0.02 -0.04 -0.13 -0.04 1.64 1.45 3iv9A1 LEU 831 HG 0.05 0.05 -0.17 -0.04 1.64 1.52 3iv9A1 LEU 831 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.63 3iv9A1 LEU 831 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 3iv9A1 ILE 832 H 0.11 0.52 0.29 -0.55 8.25 8.62 3iv9A1 ILE 832 HA 0.03 0.06 0.71 -0.75 4.18 4.23 3iv9A1 ILE 832 HB 0.17 -0.06 0.03 -0.04 1.89 1.98 3iv9A1 ILE 832 HG12 0.02 -0.01 -0.16 -0.04 1.49 1.30 3iv9A1 ILE 832 HG13 0.07 0.14 -0.11 -0.04 1.21 1.27 3iv9A1 ILE 832 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 3iv9A1 ILE 832 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.75 3iv9A1 GLY 833 H 0.03 0.39 0.36 -0.55 8.43 8.66 3iv9A1 GLY 833 HA2 0.10 0.24 1.03 -0.51 4.01 4.87 3iv9A1 GLY 833 HA3 0.03 -0.01 0.28 -0.51 4.01 3.80 3iv9A1 GLY 834 H 0.07 0.26 0.10 -0.55 8.43 8.32 3iv9A1 GLY 834 HA2 0.01 -0.10 0.30 -0.51 4.01 3.71 3iv9A1 GLY 834 HA3 -0.01 0.25 0.85 -0.51 4.01 4.60 3iv9A1 ALA 835 H -0.00 0.02 0.17 -0.55 8.40 8.05 3iv9A1 ALA 835 HA 0.07 0.19 0.59 -0.75 4.34 4.43 3iv9A1 ALA 835 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 3iv9A1 THR 836 H -0.04 -0.06 0.10 -0.55 8.28 7.74 3iv9A1 THR 836 HA -0.03 0.08 0.36 -0.75 4.39 4.06 3iv9A1 THR 836 HB -0.07 0.03 -0.03 -0.04 4.32 4.20 3iv9A1 THR 836 HG23 -0.06 0.10 0.18 -0.04 1.22 1.40 3iv9A1 THR 837 H -0.07 -0.03 -0.36 -0.55 8.28 7.28 3iv9A1 THR 837 HA -0.23 -0.04 0.36 -0.75 4.39 3.73 3iv9A1 THR 837 HB -0.20 -0.03 -0.14 -0.04 4.32 3.92 3iv9A1 THR 837 HG23 -0.13 0.01 -0.01 -0.04 1.22 1.05 3iv9A1 SER 838 H -0.27 0.01 0.23 -0.55 8.46 7.89 3iv9A1 SER 838 HA -0.42 0.35 0.94 -0.75 4.49 4.61 3iv9A1 SER 838 HB2 -0.13 -0.04 0.15 -0.04 3.95 3.89 3iv9A1 SER 838 HB3 -0.10 0.27 0.03 -0.04 3.93 4.08 3iv9A1 LYS 839 H -0.22 0.28 0.12 -0.55 8.42 8.05 3iv9A1 LYS 839 HA -0.32 0.08 0.36 -0.75 4.32 3.68 3iv9A1 LYS 839 HB2 0.31 0.02 0.09 -0.04 1.87 2.25 3iv9A1 LYS 839 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 3iv9A1 LYS 839 HG2 -0.05 0.02 0.10 -0.04 1.46 1.48 3iv9A1 LYS 839 HG3 0.21 -0.00 0.10 -0.04 1.46 1.72 3iv9A1 LYS 839 HD2 0.26 0.03 0.01 -0.04 1.69 1.95 3iv9A1 LYS 839 HD3 0.24 -0.01 0.01 -0.04 1.68 1.87 3iv9A1 LYS 839 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 3iv9A1 LYS 839 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 3iv9A1 ALA 840 H -0.25 -0.10 -0.86 -0.55 8.40 6.65 3iv9A1 ALA 840 HA -0.30 0.23 0.68 -0.75 4.34 4.20 3iv9A1 ALA 840 HB3 -0.35 0.03 0.00 -0.04 1.41 1.06 3iv9A1 HIS 841 H -0.11 0.08 0.07 -0.55 8.41 7.90 3iv9A1 HIS 841 HA -0.15 0.15 0.38 -0.75 4.63 4.26 3iv9A1 HIS 841 HB2 -0.14 0.08 0.14 -0.04 3.26 3.31 3iv9A1 HIS 841 HB3 -0.19 -0.09 0.15 -0.04 3.20 3.03 3iv9A1 HIS 841 HD2 -0.08 0.06 -0.01 -0.04 6.97 6.90 3iv9A1 HIS 841 HE1 -0.07 0.18 -0.04 -0.04 7.75 7.77 3iv9A1 THR 842 H -0.18 0.39 -0.28 -0.55 8.28 7.66 3iv9A1 THR 842 HA 0.01 0.05 0.38 -0.75 4.39 4.07 3iv9A1 THR 842 HB -0.31 0.02 -0.02 -0.04 4.32 3.98 3iv9A1 THR 842 HG23 0.04 0.01 -0.26 -0.04 1.22 0.96 3iv9A1 ALA 843 H -0.38 0.17 -0.44 -0.55 8.40 7.20 3iv9A1 ALA 843 HA -0.27 0.07 0.57 -0.75 4.34 3.96 3iv9A1 ALA 843 HB3 -0.59 0.04 0.23 -0.04 1.41 1.05 3iv9A1 VAL 844 H -0.20 0.14 -0.40 -0.55 8.24 7.24 3iv9A1 VAL 844 HA -0.08 0.26 1.03 -0.75 4.13 4.58 3iv9A1 VAL 844 HB -0.19 -0.04 -0.01 -0.04 2.12 1.85 3iv9A1 VAL 844 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 3iv9A1 VAL 844 HG23 -0.14 0.01 -0.15 -0.04 0.95 0.63 3iv9A1 LYS 845 H -0.25 0.54 0.13 -0.55 8.42 8.30 3iv9A1 LYS 845 HA -0.14 0.28 1.00 -0.75 4.32 4.70 3iv9A1 LYS 845 HB2 -0.87 0.05 0.11 -0.04 1.87 1.12 3iv9A1 LYS 845 HB3 -0.30 -0.03 0.16 -0.04 1.79 1.59 3iv9A1 LYS 845 HG2 -0.33 -0.08 -0.17 -0.04 1.46 0.84 3iv9A1 LYS 845 HG3 -0.40 -0.03 -0.03 -0.04 1.46 0.96 3iv9A1 LYS 845 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.50 3iv9A1 LYS 845 HD3 -0.13 0.18 -0.13 -0.04 1.68 1.56 3iv9A1 LYS 845 HE2 -0.11 -0.02 -0.11 -0.04 2.99 2.71 3iv9A1 LYS 845 HE3 -0.11 -0.00 -0.04 -0.04 2.99 2.80 3iv9A1 ILE 846 H -0.07 0.11 -0.09 -0.55 8.25 7.66 3iv9A1 ILE 846 HA -0.00 0.25 0.99 -0.75 4.18 4.66 3iv9A1 ILE 846 HB 0.03 0.06 0.14 -0.04 1.89 2.08 3iv9A1 ILE 846 HG12 0.05 0.09 -0.14 -0.04 1.49 1.45 3iv9A1 ILE 846 HG13 0.07 -0.01 -0.45 -0.04 1.21 0.77 3iv9A1 ILE 846 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3iv9A1 ILE 846 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.74 3iv9A1 GLU 847 H 0.03 0.56 0.21 -0.55 8.60 8.86 3iv9A1 GLU 847 HA 0.12 0.07 0.41 -0.75 4.29 4.13 3iv9A1 GLU 847 HB2 0.22 0.04 0.18 -0.04 2.09 2.48 3iv9A1 GLU 847 HB3 0.11 0.03 0.08 -0.04 1.99 2.16 3iv9A1 GLU 847 HG2 0.08 0.04 -0.07 -0.04 2.34 2.35 3iv9A1 GLU 847 HG3 0.12 0.00 0.17 -0.04 2.34 2.59 3iv9A1 GLN 848 H 0.02 0.01 -0.66 -0.55 8.47 7.29 3iv9A1 GLN 848 HA 0.02 0.15 0.43 -0.75 4.36 4.21 3iv9A1 GLN 848 HB2 -0.00 0.03 -0.15 -0.04 2.15 1.98 3iv9A1 GLN 848 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3iv9A1 GLN 848 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 3iv9A1 GLN 848 HG3 0.01 -0.07 -0.15 -0.04 2.39 2.13 3iv9A1 GLN 848 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.92 3iv9A1 GLN 848 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 3iv9A1 ASN 849 H 0.06 0.59 -0.48 -0.55 8.53 8.15 3iv9A1 ASN 849 HA 0.04 0.17 0.85 -0.75 4.76 5.07 3iv9A1 ASN 849 HB2 0.04 0.12 0.00 -0.04 2.88 3.00 3iv9A1 ASN 849 HB3 0.04 -0.08 -0.01 -0.04 2.79 2.70 3iv9A1 ASN 849 HD21 -0.01 -0.03 -0.20 -0.04 7.03 6.75 3iv9A1 ASN 849 HD22 0.01 -0.19 -0.80 -0.04 7.74 6.72 3iv9A1 TYR 850 H 0.12 0.38 -0.15 -0.55 8.29 8.09 3iv9A1 TYR 850 HA 0.02 0.11 0.75 -0.75 4.56 4.68 3iv9A1 TYR 850 HB2 0.01 0.09 -0.16 -0.04 3.06 2.96 3iv9A1 TYR 850 HB3 0.01 0.01 0.04 -0.04 2.98 3.01 3iv9A1 TYR 850 HD2 0.02 0.05 -0.21 -0.04 7.15 6.98 3iv9A1 TYR 850 HE2 0.06 0.14 -0.45 -0.04 6.85 6.56 3iv9A1 SER 851 H -0.16 0.18 0.03 -0.55 8.46 7.96 3iv9A1 SER 851 HA -0.14 0.10 0.41 -0.75 4.49 4.11 3iv9A1 SER 851 HB2 -0.12 -0.02 0.18 -0.04 3.95 3.95 3iv9A1 SER 851 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.87 3iv9A1 GLY 852 H -1.02 0.07 -1.20 -0.55 8.43 5.73 3iv9A1 GLY 852 HA2 -0.30 0.19 0.81 -0.51 4.01 4.19 3iv9A1 GLY 852 HA3 -0.86 0.07 0.07 -0.51 4.01 2.77 3iv9A1 PRO 853 HA -0.06 0.01 0.46 -0.51 4.44 4.34 3iv9A1 PRO 853 HB2 0.01 -0.10 0.20 -0.04 2.28 2.36 3iv9A1 PRO 853 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.93 3iv9A1 PRO 853 HG2 -0.02 0.10 0.13 -0.04 2.03 2.20 3iv9A1 PRO 853 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 3iv9A1 PRO 853 HD2 0.07 0.26 0.02 -0.04 3.68 3.99 3iv9A1 PRO 853 HD3 -0.06 0.15 0.19 -0.04 3.65 3.88 3iv9A1 THR 854 H 0.02 0.23 0.20 -0.55 8.28 8.18 3iv9A1 THR 854 HA 0.10 0.29 1.01 -0.75 4.39 5.03 3iv9A1 THR 854 HB 0.15 -0.07 0.26 -0.04 4.32 4.62 3iv9A1 THR 854 HG23 0.10 -0.04 -0.12 -0.04 1.22 1.13 3iv9A1 VAL 855 H 0.06 0.29 0.01 -0.55 8.24 8.05 3iv9A1 VAL 855 HA 0.17 0.20 1.02 -0.75 4.13 4.77 3iv9A1 VAL 855 HB 0.04 -0.03 -0.10 -0.04 2.12 1.99 3iv9A1 VAL 855 HG13 0.14 0.03 -0.08 -0.04 0.97 1.01 3iv9A1 VAL 855 HG23 -0.25 0.01 -0.24 -0.04 0.95 0.43 3iv9A1 TYR 856 H 0.43 0.18 0.17 -0.55 8.29 8.52 3iv9A1 TYR 856 HA 0.07 0.26 0.91 -0.75 4.56 5.05 3iv9A1 TYR 856 HB2 0.05 -0.01 -0.08 -0.04 3.06 2.98 3iv9A1 TYR 856 HB3 0.16 -0.02 0.04 -0.04 2.98 3.13 3iv9A1 TYR 856 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 3iv9A1 TYR 856 HE2 0.00 0.03 -0.09 -0.04 6.85 6.75 3iv9A1 VAL 857 H -0.44 0.46 0.18 -0.55 8.24 7.90 3iv9A1 VAL 857 HA -0.34 0.14 0.85 -0.75 4.13 4.01 3iv9A1 VAL 857 HB -0.13 0.04 -0.06 -0.04 2.12 1.93 3iv9A1 VAL 857 HG13 -0.10 -0.07 -0.11 -0.04 0.97 0.64 3iv9A1 VAL 857 HG23 -0.03 0.02 -0.37 -0.04 0.95 0.53 3iv9A1 GLN 858 H -0.27 0.12 0.13 -0.55 8.47 7.91 3iv9A1 GLN 858 HA -0.20 0.22 0.53 -0.75 4.36 4.16 3iv9A1 GLN 858 HB2 -0.06 -0.08 0.13 -0.04 2.15 2.10 3iv9A1 GLN 858 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3iv9A1 GLN 858 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 3iv9A1 GLN 858 HG3 0.05 0.06 0.02 -0.04 2.39 2.48 3iv9A1 GLN 858 HE21 -0.07 0.11 -0.12 -0.04 6.97 6.85 3iv9A1 GLN 858 HE22 0.07 0.01 -0.13 -0.04 7.69 7.59 3iv9A1 ASN 859 H -0.09 0.07 0.05 -0.55 8.53 8.02 3iv9A1 ASN 859 HA -0.02 0.24 0.59 -0.75 4.76 4.82 3iv9A1 ASN 859 HB2 0.02 -0.04 0.14 -0.04 2.88 2.95 3iv9A1 ASN 859 HB3 0.00 0.25 -0.10 -0.04 2.79 2.91 3iv9A1 ASN 859 HD21 0.00 0.07 -0.03 -0.04 7.03 7.03 3iv9A1 ASN 859 HD22 0.01 0.14 -0.13 -0.04 7.74 7.72 3iv9A1 ALA 860 H 0.01 0.27 0.12 -0.55 8.40 8.25 3iv9A1 ALA 860 HA -0.02 0.09 0.35 -0.75 4.34 4.01 3iv9A1 ALA 860 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 3iv9A1 SER 861 H 0.02 -0.07 -0.66 -0.55 8.46 7.21 3iv9A1 SER 861 HA 0.08 0.23 0.60 -0.75 4.49 4.66 3iv9A1 SER 861 HB2 0.08 0.04 0.00 -0.04 3.95 4.03 3iv9A1 SER 861 HB3 0.03 -0.09 0.04 -0.04 3.93 3.86 3iv9A1 ARG 862 H -0.01 0.02 -0.03 -0.55 8.46 7.89 3iv9A1 ARG 862 HA -0.03 0.14 0.40 -0.75 4.34 4.10 3iv9A1 ARG 862 HB2 -0.04 -0.03 0.16 -0.04 1.90 1.95 3iv9A1 ARG 862 HB3 -0.06 -0.02 0.10 -0.04 1.80 1.78 3iv9A1 ARG 862 HG2 -0.05 0.00 0.05 -0.04 1.67 1.63 3iv9A1 ARG 862 HG3 -0.04 -0.00 0.05 -0.04 1.67 1.64 3iv9A1 ARG 862 HD2 -0.02 0.08 0.02 -0.04 3.22 3.25 3iv9A1 ARG 862 HD3 -0.03 0.03 0.03 -0.04 3.22 3.21 3iv9A1 THR 863 H -0.04 0.35 -0.24 -0.55 8.28 7.80 3iv9A1 THR 863 HA -0.04 0.01 0.23 -0.75 4.39 3.83 3iv9A1 THR 863 HB -0.06 0.09 -0.07 -0.04 4.32 4.25 3iv9A1 THR 863 HG23 -0.10 0.02 -0.27 -0.04 1.22 0.84 3iv9A1 VAL 864 H -0.05 0.26 -0.38 -0.55 8.24 7.52 3iv9A1 VAL 864 HA -0.17 0.04 0.26 -0.75 4.13 3.51 3iv9A1 VAL 864 HB -0.00 0.07 0.02 -0.04 2.12 2.17 3iv9A1 VAL 864 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 3iv9A1 VAL 864 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.88 3iv9A1 GLY 865 H -0.04 0.22 -0.36 -0.55 8.43 7.71 3iv9A1 GLY 865 HA2 -0.04 0.04 0.43 -0.51 4.01 3.93 3iv9A1 GLY 865 HA3 -0.06 0.01 0.30 -0.51 4.01 3.75 3iv9A1 VAL 866 H -0.05 0.58 -0.02 -0.55 8.24 8.20 3iv9A1 VAL 866 HA -0.16 0.01 0.33 -0.75 4.13 3.56 3iv9A1 VAL 866 HB 0.04 -0.01 0.04 -0.04 2.12 2.16 3iv9A1 VAL 866 HG13 0.38 0.00 -0.25 -0.04 0.97 1.06 3iv9A1 VAL 866 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 3iv9A1 VAL 867 H -0.01 0.62 -0.02 -0.55 8.24 8.28 3iv9A1 VAL 867 HA 0.07 0.01 0.23 -0.75 4.13 3.68 3iv9A1 VAL 867 HB -0.21 0.07 -0.05 -0.04 2.12 1.88 3iv9A1 VAL 867 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 3iv9A1 VAL 867 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.73 3iv9A1 ALA 868 H 0.01 0.36 -0.55 -0.55 8.40 7.68 3iv9A1 ALA 868 HA 0.17 0.07 0.45 -0.75 4.34 4.29 3iv9A1 ALA 868 HB3 0.05 0.05 0.16 -0.04 1.41 1.64 3iv9A1 ALA 869 H -0.04 0.54 0.09 -0.55 8.40 8.45 3iv9A1 ALA 869 HA 0.03 -0.09 0.44 -0.75 4.34 3.97 3iv9A1 ALA 869 HB3 -0.22 0.00 0.10 -0.04 1.41 1.26 3iv9A1 LEU 870 H 0.16 0.25 -1.19 -0.55 8.37 7.05 3iv9A1 LEU 870 HA 0.27 0.05 0.77 -0.75 4.35 4.69 3iv9A1 LEU 870 HB2 0.37 0.08 -0.11 -0.04 1.64 1.94 3iv9A1 LEU 870 HB3 0.15 0.15 -0.00 -0.04 1.64 1.90 3iv9A1 LEU 870 HG 0.06 0.07 0.09 -0.04 1.64 1.81 3iv9A1 LEU 870 HD13 -0.15 -0.02 0.03 -0.04 0.93 0.75 3iv9A1 LEU 870 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 3iv9A1 LEU 871 H 0.12 0.47 0.15 -0.55 8.37 8.55 3iv9A1 LEU 871 HA 0.07 0.19 0.95 -0.75 4.35 4.81 3iv9A1 LEU 871 HB2 0.11 0.07 0.20 -0.04 1.64 1.98 3iv9A1 LEU 871 HB3 0.07 -0.07 0.12 -0.04 1.64 1.71 3iv9A1 LEU 871 HG 0.13 0.08 -0.07 -0.04 1.64 1.75 3iv9A1 LEU 871 HD13 0.20 -0.03 0.03 -0.04 0.93 1.08 3iv9A1 LEU 871 HD23 0.08 0.02 0.03 -0.04 0.89 0.98 3iv9A1 SER 872 H 0.08 0.36 0.25 -0.55 8.46 8.60 3iv9A1 SER 872 HA 0.04 0.09 0.50 -0.75 4.49 4.36 3iv9A1 SER 872 HB2 0.03 -0.06 0.08 -0.04 3.95 3.96 3iv9A1 SER 872 HB3 0.04 0.16 0.09 -0.04 3.93 4.18 3iv9A1 ASP 873 H 0.02 0.20 0.21 -0.55 8.40 8.29 3iv9A1 ASP 873 HA 0.03 0.18 0.53 -0.75 4.63 4.61 3iv9A1 ASP 873 HB2 0.02 -0.02 0.11 -0.04 2.71 2.77 3iv9A1 ASP 873 HB3 0.02 0.02 0.21 -0.04 2.70 2.90 3iv9A1 THR 874 H 0.03 -0.07 -0.58 -0.55 8.28 7.11 3iv9A1 THR 874 HA 0.02 0.27 0.89 -0.75 4.39 4.81 3iv9A1 THR 874 HB 0.01 0.03 0.12 -0.04 4.32 4.44 3iv9A1 THR 874 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 3iv9A1 GLN 875 H 0.04 0.04 0.02 -0.55 8.47 8.03 3iv9A1 GLN 875 HA 0.04 0.18 0.96 -0.75 4.36 4.79 3iv9A1 GLN 875 HB2 0.04 0.08 0.13 -0.04 2.15 2.36 3iv9A1 GLN 875 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3iv9A1 GLN 875 HG2 0.01 0.09 -0.08 -0.04 2.40 2.37 3iv9A1 GLN 875 HG3 0.02 -0.14 -0.34 -0.04 2.39 1.88 3iv9A1 GLN 875 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 3iv9A1 GLN 875 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 3iv9A1 ARG 876 H 0.07 0.25 0.16 -0.55 8.46 8.40 3iv9A1 ARG 876 HA 0.16 0.28 0.46 -0.75 4.34 4.48 3iv9A1 ARG 876 HB2 0.06 0.43 0.01 -0.04 1.90 2.36 3iv9A1 ARG 876 HB3 0.04 -0.08 -0.07 -0.04 1.80 1.65 3iv9A1 ARG 876 HG2 0.04 -0.13 0.15 -0.04 1.67 1.69 3iv9A1 ARG 876 HG3 0.07 0.29 -0.27 -0.04 1.67 1.72 3iv9A1 ARG 876 HD2 0.03 0.10 0.07 -0.04 3.22 3.39 3iv9A1 ARG 876 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.12 3iv9A1 ASP 877 H 0.05 -0.04 -0.68 -0.55 8.40 7.18 3iv9A1 ASP 877 HA 0.01 0.17 0.74 -0.75 4.63 4.80 3iv9A1 ASP 877 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.64 3iv9A1 ASP 877 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 3iv9A1 ASP 878 H 0.05 0.09 0.02 -0.55 8.40 8.01 3iv9A1 ASP 878 HA 0.04 0.03 0.40 -0.75 4.63 4.35 3iv9A1 ASP 878 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 3iv9A1 ASP 878 HB3 0.06 0.04 0.19 -0.04 2.70 2.95 3iv9A1 PHE 879 H 0.19 0.73 -0.18 -0.55 8.34 8.53 3iv9A1 PHE 879 HA -0.02 0.01 0.38 -0.75 4.62 4.23 3iv9A1 PHE 879 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.07 3iv9A1 PHE 879 HB3 -0.01 0.07 0.03 -0.04 3.06 3.11 3iv9A1 PHE 879 HD2 -0.02 0.06 -0.27 -0.04 7.28 7.01 3iv9A1 PHE 879 HE2 -0.03 0.03 -0.12 -0.04 7.38 7.22 3iv9A1 PHE 879 HZ -0.02 -0.06 -0.10 -0.04 7.32 7.10 3iv9A1 VAL 880 H -0.05 0.41 -0.06 -0.55 8.24 7.99 3iv9A1 VAL 880 HA -0.43 -0.04 0.34 -0.75 4.13 3.25 3iv9A1 VAL 880 HB -0.08 0.06 0.20 -0.04 2.12 2.26 3iv9A1 VAL 880 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 3iv9A1 VAL 880 HG23 -0.17 0.05 0.18 -0.04 0.95 0.96 3iv9A1 ALA 881 H -0.02 0.54 -0.24 -0.55 8.40 8.12 3iv9A1 ALA 881 HA -0.04 0.01 0.41 -0.75 4.34 3.96 3iv9A1 ALA 881 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 3iv9A1 ARG 882 H 0.04 0.51 -0.14 -0.55 8.46 8.32 3iv9A1 ARG 882 HA 0.03 -0.04 0.42 -0.75 4.34 3.99 3iv9A1 ARG 882 HB2 0.08 0.21 0.25 -0.04 1.90 2.40 3iv9A1 ARG 882 HB3 0.16 0.08 0.23 -0.04 1.80 2.23 3iv9A1 ARG 882 HG2 0.07 -0.05 0.00 -0.04 1.67 1.65 3iv9A1 ARG 882 HG3 0.06 -0.06 -0.07 -0.04 1.67 1.56 3iv9A1 ARG 882 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 3iv9A1 ARG 882 HD3 0.03 -0.01 0.08 -0.04 3.22 3.28 3iv9A1 THR 883 H -0.05 0.66 -0.13 -0.55 8.28 8.21 3iv9A1 THR 883 HA -0.11 -0.02 0.50 -0.75 4.39 4.00 3iv9A1 THR 883 HB -0.37 0.16 0.15 -0.04 4.32 4.21 3iv9A1 THR 883 HG23 -0.78 -0.02 -0.07 -0.04 1.22 0.30 3iv9A1 ARG 884 H -0.16 0.79 0.11 -0.55 8.46 8.64 3iv9A1 ARG 884 HA -0.11 -0.00 0.42 -0.75 4.34 3.90 3iv9A1 ARG 884 HB2 -0.06 0.08 0.17 -0.04 1.90 2.05 3iv9A1 ARG 884 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 3iv9A1 ARG 884 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 3iv9A1 ARG 884 HG3 -0.13 0.12 0.07 -0.04 1.67 1.68 3iv9A1 ARG 884 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 3iv9A1 ARG 884 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3iv9A1 LYS 885 H -0.03 0.64 -0.22 -0.55 8.42 8.25 3iv9A1 LYS 885 HA 0.02 0.03 0.47 -0.75 4.32 4.08 3iv9A1 LYS 885 HB2 0.01 0.13 0.12 -0.04 1.87 2.09 3iv9A1 LYS 885 HB3 0.02 -0.08 0.07 -0.04 1.79 1.75 3iv9A1 LYS 885 HG2 0.01 -0.06 0.03 -0.04 1.46 1.39 3iv9A1 LYS 885 HG3 -0.00 0.23 0.09 -0.04 1.46 1.74 3iv9A1 LYS 885 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 3iv9A1 LYS 885 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 3iv9A1 LYS 885 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3iv9A1 LYS 885 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3iv9A1 GLU 886 H 0.00 0.40 -0.32 -0.55 8.60 8.13 3iv9A1 GLU 886 HA 0.08 0.03 0.64 -0.75 4.29 4.28 3iv9A1 GLU 886 HB2 0.07 0.08 0.19 -0.04 2.09 2.39 3iv9A1 GLU 886 HB3 0.05 0.15 0.34 -0.04 1.99 2.50 3iv9A1 GLU 886 HG2 0.22 -0.07 -0.22 -0.04 2.34 2.22 3iv9A1 GLU 886 HG3 0.11 -0.03 0.06 -0.04 2.34 2.44 3iv9A1 TYR 887 H 0.15 0.84 0.21 -0.55 8.29 8.93 3iv9A1 TYR 887 HA 0.01 -0.06 0.46 -0.75 4.56 4.22 3iv9A1 TYR 887 HB2 0.00 0.13 0.16 -0.04 3.06 3.31 3iv9A1 TYR 887 HB3 -0.00 0.04 0.18 -0.04 2.98 3.16 3iv9A1 TYR 887 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 3iv9A1 TYR 887 HE2 0.07 0.08 0.06 -0.04 6.85 7.02 3iv9A1 GLU 888 H 0.11 0.16 -1.03 -0.55 8.60 7.29 3iv9A1 GLU 888 HA 0.06 0.07 0.54 -0.75 4.29 4.20 3iv9A1 GLU 888 HB2 0.04 0.10 0.11 -0.04 2.09 2.31 3iv9A1 GLU 888 HB3 0.05 0.29 0.13 -0.04 1.99 2.42 3iv9A1 GLU 888 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 3iv9A1 GLU 888 HG3 0.03 -0.04 -0.18 -0.04 2.34 2.11 3iv9A1 THR 889 H 0.07 0.40 -0.01 -0.55 8.28 8.20 3iv9A1 THR 889 HA 0.05 0.02 0.42 -0.75 4.39 4.12 3iv9A1 THR 889 HB 0.07 0.05 0.22 -0.04 4.32 4.62 3iv9A1 THR 889 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.18 3iv9A1 VAL 890 H 0.07 0.46 -0.06 -0.55 8.24 8.16 3iv9A1 VAL 890 HA 0.07 -0.02 0.33 -0.75 4.13 3.75 3iv9A1 VAL 890 HB -0.05 0.15 0.12 -0.04 2.12 2.30 3iv9A1 VAL 890 HG13 -0.20 0.01 -0.10 -0.04 0.97 0.64 3iv9A1 VAL 890 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 3iv9A1 ARG 891 H 0.01 0.46 -0.27 -0.55 8.46 8.11 3iv9A1 ARG 891 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 3iv9A1 ARG 891 HB2 0.02 0.12 0.21 -0.04 1.90 2.20 3iv9A1 ARG 891 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 3iv9A1 ARG 891 HG2 -0.05 -0.17 -0.01 -0.04 1.67 1.40 3iv9A1 ARG 891 HG3 -0.03 0.21 0.10 -0.04 1.67 1.91 3iv9A1 ARG 891 HD2 -0.00 -0.10 0.07 -0.04 3.22 3.15 3iv9A1 ARG 891 HD3 -0.02 -0.03 0.21 -0.04 3.22 3.34 3iv9A1 ILE 892 H 0.03 0.59 -0.03 -0.55 8.25 8.30 3iv9A1 ILE 892 HA 0.03 0.03 0.42 -0.75 4.18 3.90 3iv9A1 ILE 892 HB 0.02 -0.06 0.07 -0.04 1.89 1.89 3iv9A1 ILE 892 HG12 0.04 0.24 0.30 -0.04 1.49 2.03 3iv9A1 ILE 892 HG13 0.04 0.04 -0.08 -0.04 1.21 1.16 3iv9A1 ILE 892 HG23 0.02 0.03 0.07 -0.04 0.93 1.02 3iv9A1 ILE 892 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 3iv9A1 GLN 893 H 0.07 0.63 -0.32 -0.55 8.47 8.30 3iv9A1 GLN 893 HA 0.04 0.00 0.47 -0.75 4.36 4.12 3iv9A1 GLN 893 HB2 0.07 0.06 0.04 -0.04 2.15 2.28 3iv9A1 GLN 893 HB3 0.16 0.10 0.20 -0.04 2.02 2.43 3iv9A1 GLN 893 HG2 0.05 -0.02 -0.21 -0.04 2.40 2.18 3iv9A1 GLN 893 HG3 0.03 -0.03 0.01 -0.04 2.39 2.35 3iv9A1 GLN 893 HE21 0.10 -0.05 -0.04 -0.04 6.97 6.93 3iv9A1 GLN 893 HE22 0.12 0.01 -0.07 -0.04 7.69 7.71 3iv9A1 HIS 894 H 0.22 0.75 0.07 -0.55 8.41 8.90 3iv9A1 HIS 894 HA -0.00 0.01 0.48 -0.75 4.63 4.37 3iv9A1 HIS 894 HB2 -0.02 0.14 0.09 -0.04 3.26 3.43 3iv9A1 HIS 894 HB3 -0.02 -0.00 -0.04 -0.04 3.20 3.09 3iv9A1 HIS 894 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.90 3iv9A1 HIS 894 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 3iv9A1 GLY 895 H 0.07 0.34 -0.45 -0.55 8.43 7.84 3iv9A1 GLY 895 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 3iv9A1 GLY 895 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 3iv9A1 ARG 896 H 0.02 0.36 -0.29 -0.55 8.46 8.00 3iv9A1 ARG 896 HA 0.01 0.08 0.53 -0.75 4.34 4.20 3iv9A1 ARG 896 HB2 0.00 0.12 0.15 -0.04 1.90 2.14 3iv9A1 ARG 896 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.71 3iv9A1 ARG 896 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 3iv9A1 ARG 896 HG3 0.02 0.30 0.13 -0.04 1.67 2.08 3iv9A1 ARG 896 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3iv9A1 ARG 896 HD3 0.01 -0.06 0.02 -0.04 3.22 3.14 3iv9A1 LYS 897 H -0.03 0.28 -0.26 -0.55 8.42 7.86 3iv9A1 LYS 897 HA -0.03 0.12 0.42 -0.75 4.32 4.07 3iv9A1 LYS 897 HB2 -0.17 0.02 0.08 -0.04 1.87 1.76 3iv9A1 LYS 897 HB3 -0.11 -0.11 0.13 -0.04 1.79 1.66 3iv9A1 LYS 897 HG2 -0.06 -0.02 -0.04 -0.04 1.46 1.31 3iv9A1 LYS 897 HG3 -0.07 0.21 0.05 -0.04 1.46 1.60 3iv9A1 LYS 897 HD2 -0.23 -0.03 -0.05 -0.04 1.69 1.34 3iv9A1 LYS 897 HD3 -0.12 -0.05 0.00 -0.04 1.68 1.46 3iv9A1 LYS 897 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 3iv9A1 LYS 897 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 3iv9A1 LYS 898 H -0.00 0.21 -1.28 -0.55 8.42 6.79 3iv9A1 LYS 898 HA 0.01 0.01 0.85 -0.75 4.32 4.43 3iv9A1 LYS 898 HB2 0.02 0.15 0.18 -0.04 1.87 2.18 3iv9A1 LYS 898 HB3 0.02 -0.09 0.15 -0.04 1.79 1.83 3iv9A1 LYS 898 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.35 3iv9A1 LYS 898 HG3 0.04 0.22 -0.07 -0.04 1.46 1.61 3iv9A1 LYS 898 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 3iv9A1 LYS 898 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 3iv9A1 LYS 898 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 3iv9A1 LYS 898 HE3 0.05 -0.04 -0.13 -0.04 2.99 2.82 3iv9A1 PRO 899 HA -0.00 0.43 0.31 -0.51 4.44 4.67 3iv9A1 PRO 899 HB2 0.00 -0.11 -0.07 -0.04 2.28 2.06 3iv9A1 PRO 899 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3iv9A1 PRO 899 HG2 0.01 0.01 -0.31 -0.04 2.03 1.70 3iv9A1 PRO 899 HG3 0.01 -0.02 -0.06 -0.04 2.03 1.92 3iv9A1 PRO 899 HD2 0.01 0.07 0.32 -0.04 3.68 4.03 3iv9A1 PRO 899 HD3 0.02 0.08 -0.18 -0.04 3.65 3.53 3iv9A1 ARG 900 H -0.01 -0.09 0.15 -0.55 8.46 7.96 3iv9A1 ARG 900 HA -0.01 0.21 0.82 -0.75 4.34 4.60 3iv9A1 ARG 900 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 3iv9A1 ARG 900 HB3 -0.03 0.05 0.02 -0.04 1.80 1.81 3iv9A1 ARG 900 HG2 -0.02 -0.00 0.13 -0.04 1.67 1.73 3iv9A1 ARG 900 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.49 3iv9A1 ARG 900 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 3iv9A1 ARG 900 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3iv9A1 THR 901 H -0.00 -0.07 0.13 -0.55 8.28 7.78 3iv9A1 THR 901 HA 0.00 0.23 0.91 -0.75 4.39 4.78 3iv9A1 THR 901 HB -0.00 0.07 0.09 -0.04 4.32 4.44 3iv9A1 THR 901 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 3iv9A1 PRO 902 HA 0.01 0.08 0.44 -0.51 4.44 4.46 3iv9A1 PRO 902 HB2 0.01 -0.00 0.09 -0.04 2.28 2.33 3iv9A1 PRO 902 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3iv9A1 PRO 902 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 3iv9A1 PRO 902 HG3 0.01 0.07 -0.03 -0.04 2.03 2.04 3iv9A1 PRO 902 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 3iv9A1 PRO 902 HD3 0.00 0.35 -0.08 -0.04 3.65 3.88 3iv9A1 PRO 903 HA 0.01 0.06 0.75 -0.51 4.44 4.75 3iv9A1 PRO 903 HB2 0.03 -0.01 0.25 -0.04 2.28 2.52 3iv9A1 PRO 903 HB3 0.03 0.05 0.20 -0.04 2.02 2.26 3iv9A1 PRO 903 HG2 0.03 -0.05 0.01 -0.04 2.03 1.97 3iv9A1 PRO 903 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 3iv9A1 PRO 903 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3iv9A1 PRO 903 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 3iv9A1 VAL 904 H 0.01 0.73 0.40 -0.55 8.24 8.83 3iv9A1 VAL 904 HA 0.01 0.14 0.76 -0.75 4.13 4.28 3iv9A1 VAL 904 HB 0.00 -0.15 0.03 -0.04 2.12 1.96 3iv9A1 VAL 904 HG13 0.00 -0.01 -0.42 -0.04 0.97 0.51 3iv9A1 VAL 904 HG23 -0.00 0.05 -0.51 -0.04 0.95 0.44 3iv9A1 THR 905 H 0.01 0.14 0.16 -0.55 8.28 8.03 3iv9A1 THR 905 HA 0.01 0.11 0.64 -0.75 4.39 4.41 3iv9A1 THR 905 HB 0.01 -0.05 0.15 -0.04 4.32 4.38 3iv9A1 THR 905 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 3iv9A1 LEU 906 H 0.02 0.13 0.18 -0.55 8.37 8.16 3iv9A1 LEU 906 HA 0.01 0.20 0.37 -0.75 4.35 4.18 3iv9A1 LEU 906 HB2 0.03 -0.04 0.06 -0.04 1.64 1.65 3iv9A1 LEU 906 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 3iv9A1 LEU 906 HG 0.02 0.03 -0.06 -0.04 1.64 1.59 3iv9A1 LEU 906 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 3iv9A1 LEU 906 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3iv9A1 GLU 907 H 0.01 -0.08 -0.58 -0.55 8.60 7.40 3iv9A1 GLU 907 HA 0.01 0.18 0.54 -0.75 4.29 4.26 3iv9A1 GLU 907 HB2 0.00 -0.12 0.11 -0.04 2.09 2.05 3iv9A1 GLU 907 HB3 0.00 0.10 -0.02 -0.04 1.99 2.03 3iv9A1 GLU 907 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 3iv9A1 GLU 907 HG3 0.01 0.08 -0.02 -0.04 2.34 2.37 3iv9A1 ALA 908 H 0.00 0.03 0.03 -0.55 8.40 7.91 3iv9A1 ALA 908 HA -0.00 0.08 0.36 -0.75 4.34 4.03 3iv9A1 ALA 908 HB3 -0.00 0.01 0.10 -0.04 1.41 1.49 3iv9A1 ALA 909 H -0.00 0.32 -0.54 -0.55 8.40 7.63 3iv9A1 ALA 909 HA -0.02 0.08 0.38 -0.75 4.34 4.02 3iv9A1 ALA 909 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 3iv9A1 ARG 910 H -0.00 0.34 -0.14 -0.55 8.46 8.10 3iv9A1 ARG 910 HA -0.01 0.07 0.30 -0.75 4.34 3.94 3iv9A1 ARG 910 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3iv9A1 ARG 910 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3iv9A1 ARG 910 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 3iv9A1 ARG 910 HG3 0.01 0.16 0.18 -0.04 1.67 1.98 3iv9A1 ARG 910 HD2 0.01 -0.02 0.04 -0.04 3.22 3.22 3iv9A1 ARG 910 HD3 0.02 -0.06 0.00 -0.04 3.22 3.13 3iv9A1 ASP 911 H -0.00 0.28 -0.52 -0.55 8.40 7.61 3iv9A1 ASP 911 HA 0.00 0.03 0.49 -0.75 4.63 4.40 3iv9A1 ASP 911 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 3iv9A1 ASP 911 HB3 -0.00 0.09 0.05 -0.04 2.70 2.79 3iv9A1 ASN 912 H -0.02 0.41 -0.25 -0.55 8.53 8.13 3iv9A1 ASN 912 HA -0.02 0.08 0.68 -0.75 4.76 4.75 3iv9A1 ASN 912 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 3iv9A1 ASN 912 HB3 -0.04 0.04 0.29 -0.04 2.79 3.04 3iv9A1 ASN 912 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 3iv9A1 ASN 912 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.69 3iv9A1 ASP 913 H -0.00 0.31 -0.68 -0.55 8.40 7.48 3iv9A1 ASP 913 HA -0.04 0.14 0.52 -0.75 4.63 4.50 3iv9A1 ASP 913 HB2 0.04 -0.15 0.06 -0.04 2.71 2.62 3iv9A1 ASP 913 HB3 0.01 0.16 0.05 -0.04 2.70 2.87 3iv9A1 PHE 914 H 0.14 0.08 -0.01 -0.55 8.34 8.00 3iv9A1 PHE 914 HA 0.04 -0.02 0.28 -0.75 4.62 4.17 3iv9A1 PHE 914 HB2 0.06 -0.08 0.05 -0.04 3.15 3.14 3iv9A1 PHE 914 HB3 -0.03 -0.02 0.09 -0.04 3.06 3.06 3iv9A1 PHE 914 HD2 0.21 -0.02 -0.14 -0.04 7.28 7.29 3iv9A1 PHE 914 HE2 -0.30 -0.02 -0.12 -0.04 7.38 6.90 3iv9A1 PHE 914 HZ -0.19 -0.03 -0.10 -0.04 7.32 6.96 3iv9A1 ALA 915 H -0.10 0.10 0.23 -0.55 8.40 8.08 3iv9A1 ALA 915 HA -0.04 0.03 0.41 -0.75 4.34 3.99 3iv9A1 ALA 915 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 3iv9A1 PHE 916 H 0.04 0.19 0.12 -0.55 8.34 8.13 3iv9A1 PHE 916 HA -0.28 0.00 0.47 -0.75 4.62 4.06 3iv9A1 PHE 916 HB2 -0.83 0.17 -0.30 -0.04 3.15 2.15 3iv9A1 PHE 916 HB3 -0.20 0.06 -0.09 -0.04 3.06 2.78 3iv9A1 PHE 916 HD2 -1.30 0.03 -0.10 -0.04 7.28 5.87 3iv9A1 PHE 916 HE2 -0.86 0.00 -0.10 -0.04 7.38 6.38 3iv9A1 PHE 916 HZ -0.96 -0.02 -0.07 -0.04 7.32 6.23 3iv9A1 ASP 917 H -0.49 0.18 0.09 -0.55 8.40 7.62 3iv9A1 ASP 917 HA -0.11 0.09 0.61 -0.75 4.63 4.47 3iv9A1 ASP 917 HB2 -0.16 0.06 0.15 -0.04 2.71 2.72 3iv9A1 ASP 917 HB3 -0.32 0.04 0.25 -0.04 2.70 2.63 3iv9A1 TRP 918 H 0.28 0.31 0.29 -0.55 7.97 8.30 3iv9A1 TRP 918 HA 0.01 0.07 0.42 -0.75 4.62 4.37 3iv9A1 TRP 918 HB2 0.08 -0.01 0.12 -0.04 3.23 3.38 3iv9A1 TRP 918 HB3 0.18 0.05 0.12 -0.04 3.23 3.53 3iv9A1 TRP 918 HD1 0.12 0.10 0.20 -0.04 7.22 7.59 3iv9A1 TRP 918 HE1 0.34 0.05 0.02 -0.04 10.20 10.57 3iv9A1 TRP 918 HE3 0.48 0.03 -0.02 -0.04 7.59 8.04 3iv9A1 TRP 918 HZ2 0.30 0.34 -0.06 -0.04 7.44 7.97 3iv9A1 TRP 918 HZ3 0.58 -0.04 -0.05 -0.04 7.13 7.58 3iv9A1 TRP 918 HH2 0.44 0.09 -0.60 -0.04 7.19 7.07 3iv9A1 GLN 919 H 0.05 -0.10 -0.36 -0.55 8.47 7.51 3iv9A1 GLN 919 HA 0.09 0.18 0.53 -0.75 4.36 4.41 3iv9A1 GLN 919 HB2 0.01 -0.13 0.10 -0.04 2.15 2.09 3iv9A1 GLN 919 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 3iv9A1 GLN 919 HG2 0.08 -0.04 0.05 -0.04 2.40 2.44 3iv9A1 GLN 919 HG3 0.03 -0.03 0.04 -0.04 2.39 2.40 3iv9A1 GLN 919 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 3iv9A1 GLN 919 HE22 0.08 -0.02 0.03 -0.04 7.69 7.74 3iv9A1 ALA 920 H -0.06 -0.02 -0.08 -0.55 8.40 7.70 3iv9A1 ALA 920 HA -0.00 0.06 0.46 -0.75 4.34 4.11 3iv9A1 ALA 920 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 3iv9A1 TYR 921 H -0.04 0.14 -0.12 -0.55 8.29 7.72 3iv9A1 TYR 921 HA -0.01 0.02 0.38 -0.75 4.56 4.20 3iv9A1 TYR 921 HB2 -0.15 -0.05 0.03 -0.04 3.06 2.86 3iv9A1 TYR 921 HB3 -0.20 0.00 0.00 -0.04 2.98 2.74 3iv9A1 TYR 921 HD2 0.08 0.01 -0.07 -0.04 7.15 7.14 3iv9A1 TYR 921 HE2 0.13 0.01 -0.05 -0.04 6.85 6.90 3iv9A1 THR 922 H -0.87 0.09 -0.01 -0.55 8.28 6.94 3iv9A1 THR 922 HA -0.15 0.19 0.67 -0.75 4.39 4.35 3iv9A1 THR 922 HB -0.12 -0.08 0.12 -0.04 4.32 4.20 3iv9A1 THR 922 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 3iv9A1 PRO 923 HA 0.04 0.02 0.38 -0.51 4.44 4.37 3iv9A1 PRO 923 HB2 0.26 0.14 -0.18 -0.04 2.28 2.46 3iv9A1 PRO 923 HB3 0.45 -0.03 0.03 -0.04 2.02 2.43 3iv9A1 PRO 923 HG2 0.48 0.05 -0.09 -0.04 2.03 2.43 3iv9A1 PRO 923 HG3 0.89 -0.02 0.02 -0.04 2.03 2.88 3iv9A1 PRO 923 HD2 0.10 0.10 0.05 -0.04 3.68 3.89 3iv9A1 PRO 923 HD3 0.03 0.17 -0.10 -0.04 3.65 3.71 3iv9A1 PRO 924 HA 0.15 0.02 0.59 -0.51 4.44 4.69 3iv9A1 PRO 924 HB2 0.32 0.15 0.01 -0.04 2.28 2.72 3iv9A1 PRO 924 HB3 0.14 -0.00 0.14 -0.04 2.02 2.26 3iv9A1 PRO 924 HG2 0.39 -0.01 0.12 -0.04 2.03 2.50 3iv9A1 PRO 924 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 3iv9A1 PRO 924 HD2 0.33 -0.03 0.20 -0.04 3.68 4.14 3iv9A1 PRO 924 HD3 0.16 0.12 0.16 -0.04 3.65 4.04 3iv9A1 VAL 925 H 0.13 0.06 0.21 -0.55 8.24 8.08 3iv9A1 VAL 925 HA -0.13 0.07 0.39 -0.75 4.13 3.70 3iv9A1 VAL 925 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 3iv9A1 VAL 925 HG13 -0.18 0.03 -0.03 -0.04 0.97 0.75 3iv9A1 VAL 925 HG23 0.14 0.01 0.08 -0.04 0.95 1.14 3iv9A1 ALA 926 H -1.24 0.06 0.11 -0.55 8.40 6.79 3iv9A1 ALA 926 HA -0.42 0.29 0.85 -0.75 4.34 4.30 3iv9A1 ALA 926 HB3 -0.86 -0.02 0.13 -0.04 1.41 0.61 3iv9A1 HIS 927 H 0.09 0.72 0.25 -0.55 8.41 8.93 3iv9A1 HIS 927 HA -0.05 -0.10 0.32 -0.75 4.63 4.05 3iv9A1 HIS 927 HB2 0.02 0.02 0.01 -0.04 3.26 3.27 3iv9A1 HIS 927 HB3 0.02 0.36 -0.14 -0.04 3.20 3.39 3iv9A1 HIS 927 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 3iv9A1 HIS 927 HE1 0.01 -0.09 -0.04 -0.04 7.75 7.59 3iv9A1 ARG 928 H -0.07 0.19 -0.54 -0.55 8.46 7.48 3iv9A1 ARG 928 HA -0.04 0.08 0.67 -0.75 4.34 4.30 3iv9A1 ARG 928 HB2 -0.04 -0.05 -0.13 -0.04 1.90 1.64 3iv9A1 ARG 928 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.68 3iv9A1 ARG 928 HG2 0.51 0.04 -0.67 -0.04 1.67 1.52 3iv9A1 ARG 928 HG3 0.13 -0.13 -0.15 -0.04 1.67 1.49 3iv9A1 ARG 928 HD2 0.07 0.28 0.23 -0.04 3.22 3.75 3iv9A1 ARG 928 HD3 0.33 -0.08 -0.05 -0.04 3.22 3.38 3iv9A1 LEU 929 H -0.07 0.27 0.19 -0.55 8.37 8.22 3iv9A1 LEU 929 HA -0.15 0.15 0.67 -0.75 4.35 4.27 3iv9A1 LEU 929 HB2 -0.01 -0.08 0.01 -0.04 1.64 1.52 3iv9A1 LEU 929 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 3iv9A1 LEU 929 HG -0.12 0.15 -0.44 -0.04 1.64 1.18 3iv9A1 LEU 929 HD13 0.15 -0.04 -0.04 -0.04 0.93 0.97 3iv9A1 LEU 929 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 3iv9A1 GLY 930 H -0.09 0.76 0.42 -0.55 8.43 8.98 3iv9A1 GLY 930 HA2 0.16 0.04 0.40 -0.51 4.01 4.10 3iv9A1 GLY 930 HA3 0.02 0.19 0.97 -0.51 4.01 4.68 3iv9A1 VAL 931 H 0.10 0.17 0.18 -0.55 8.24 8.15 3iv9A1 VAL 931 HA 0.01 0.26 1.17 -0.75 4.13 4.81 3iv9A1 VAL 931 HB 0.18 -0.06 0.19 -0.04 2.12 2.39 3iv9A1 VAL 931 HG13 0.17 0.03 -0.17 -0.04 0.97 0.96 3iv9A1 VAL 931 HG23 0.35 0.02 -0.02 -0.04 0.95 1.25 3iv9A1 GLN 932 H -0.07 0.64 0.31 -0.55 8.47 8.80 3iv9A1 GLN 932 HA -0.07 0.13 1.03 -0.75 4.36 4.69 3iv9A1 GLN 932 HB2 -0.15 -0.02 -0.08 -0.04 2.15 1.87 3iv9A1 GLN 932 HB3 -0.22 -0.03 0.04 -0.04 2.02 1.77 3iv9A1 GLN 932 HG2 -0.06 0.36 -0.10 -0.04 2.40 2.57 3iv9A1 GLN 932 HG3 -0.07 -0.06 0.09 -0.04 2.39 2.31 3iv9A1 GLN 932 HE21 0.07 -0.07 -0.01 -0.04 6.97 6.91 3iv9A1 GLN 932 HE22 0.03 0.17 0.01 -0.04 7.69 7.85 3iv9A1 GLU 933 H -0.10 0.11 0.22 -0.55 8.60 8.28 3iv9A1 GLU 933 HA 0.01 0.08 0.73 -0.75 4.29 4.35 3iv9A1 GLU 933 HB2 -0.18 0.01 0.20 -0.04 2.09 2.08 3iv9A1 GLU 933 HB3 -0.07 -0.07 0.17 -0.04 1.99 1.97 3iv9A1 GLU 933 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3iv9A1 GLU 933 HG3 0.01 0.12 0.20 -0.04 2.34 2.64 3iv9A1 VAL 934 H 0.04 0.68 0.34 -0.55 8.24 8.76 3iv9A1 VAL 934 HA 0.12 0.14 0.83 -0.75 4.13 4.46 3iv9A1 VAL 934 HB 0.22 -0.08 -0.16 -0.04 2.12 2.06 3iv9A1 VAL 934 HG13 0.27 -0.00 -0.10 -0.04 0.97 1.10 3iv9A1 VAL 934 HG23 0.14 0.04 -0.32 -0.04 0.95 0.77 3iv9A1 GLU 935 H 0.18 0.26 0.20 -0.55 8.60 8.70 3iv9A1 GLU 935 HA 0.43 0.18 0.82 -0.75 4.29 4.97 3iv9A1 GLU 935 HB2 0.11 0.03 -0.10 -0.04 2.09 2.09 3iv9A1 GLU 935 HB3 0.10 -0.04 -0.00 -0.04 1.99 2.00 3iv9A1 GLU 935 HG2 0.11 -0.11 -0.02 -0.04 2.34 2.28 3iv9A1 GLU 935 HG3 0.15 0.28 0.19 -0.04 2.34 2.93 3iv9A1 ALA 936 H 0.21 0.45 0.14 -0.55 8.40 8.65 3iv9A1 ALA 936 HA -0.07 0.05 0.68 -0.75 4.34 4.25 3iv9A1 ALA 936 HB3 -0.51 0.02 -0.10 -0.04 1.41 0.77 3iv9A1 SER 937 H -0.09 0.12 0.15 -0.55 8.46 8.09 3iv9A1 SER 937 HA -0.03 0.17 0.49 -0.75 4.49 4.37 3iv9A1 SER 937 HB2 -0.03 0.02 0.21 -0.04 3.95 4.10 3iv9A1 SER 937 HB3 -0.04 0.13 0.18 -0.04 3.93 4.16 3iv9A1 ILE 938 H -0.03 0.26 0.27 -0.55 8.25 8.20 3iv9A1 ILE 938 HA -0.05 0.12 0.46 -0.75 4.18 3.95 3iv9A1 ILE 938 HB -0.02 -0.01 0.20 -0.04 1.89 2.02 3iv9A1 ILE 938 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 3iv9A1 ILE 938 HG13 -0.01 0.09 0.16 -0.04 1.21 1.41 3iv9A1 ILE 938 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.80 3iv9A1 ILE 938 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 3iv9A1 GLU 939 H -0.04 0.12 -0.11 -0.55 8.60 8.02 3iv9A1 GLU 939 HA -0.03 0.07 0.33 -0.75 4.29 3.91 3iv9A1 GLU 939 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.01 3iv9A1 GLU 939 HB3 -0.03 0.07 -0.03 -0.04 1.99 1.95 3iv9A1 GLU 939 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 3iv9A1 GLU 939 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 3iv9A1 THR 940 H -0.11 0.09 -0.38 -0.55 8.28 7.33 3iv9A1 THR 940 HA -0.11 0.08 0.38 -0.75 4.39 3.99 3iv9A1 THR 940 HB -0.39 0.12 0.01 -0.04 4.32 4.02 3iv9A1 THR 940 HG23 -0.61 0.01 -0.08 -0.04 1.22 0.51 3iv9A1 LEU 941 H -0.17 0.40 -0.20 -0.55 8.37 7.85 3iv9A1 LEU 941 HA -0.09 0.08 0.34 -0.75 4.35 3.92 3iv9A1 LEU 941 HB2 -0.09 0.05 0.11 -0.04 1.64 1.67 3iv9A1 LEU 941 HB3 -0.07 -0.09 -0.05 -0.04 1.64 1.39 3iv9A1 LEU 941 HG -0.30 0.15 -0.11 -0.04 1.64 1.34 3iv9A1 LEU 941 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 3iv9A1 LEU 941 HD23 -0.51 -0.02 -0.26 -0.04 0.89 0.06 3iv9A1 ARG 942 H -0.03 0.77 -0.08 -0.55 8.46 8.57 3iv9A1 ARG 942 HA 0.01 -0.07 0.34 -0.75 4.34 3.86 3iv9A1 ARG 942 HB2 0.02 0.15 0.04 -0.04 1.90 2.07 3iv9A1 ARG 942 HB3 0.08 -0.07 0.02 -0.04 1.80 1.79 3iv9A1 ARG 942 HG2 0.00 -0.11 -0.01 -0.04 1.67 1.51 3iv9A1 ARG 942 HG3 -0.02 0.45 -0.14 -0.04 1.67 1.93 3iv9A1 ARG 942 HD2 -0.01 -0.04 -0.18 -0.04 3.22 2.96 3iv9A1 ARG 942 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 3iv9A1 ASN 943 H 0.02 0.36 -0.54 -0.55 8.53 7.82 3iv9A1 ASN 943 HA 0.00 0.04 0.51 -0.75 4.76 4.56 3iv9A1 ASN 943 HB2 -0.14 0.18 0.05 -0.04 2.88 2.92 3iv9A1 ASN 943 HB3 -0.18 -0.07 0.17 -0.04 2.79 2.66 3iv9A1 ASN 943 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.92 3iv9A1 ASN 943 HD22 -0.03 0.12 0.10 -0.04 7.74 7.88 3iv9A1 TYR 944 H 0.12 0.69 -0.35 -0.55 8.29 8.20 3iv9A1 TYR 944 HA 0.02 0.14 0.92 -0.75 4.56 4.88 3iv9A1 TYR 944 HB2 -0.04 0.08 0.08 -0.04 3.06 3.13 3iv9A1 TYR 944 HB3 0.01 -0.07 0.12 -0.04 2.98 3.00 3iv9A1 TYR 944 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.07 3iv9A1 TYR 944 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.69 3iv9A1 ILE 945 H 0.01 0.22 -0.05 -0.55 8.25 7.88 3iv9A1 ILE 945 HA -0.19 0.01 0.28 -0.75 4.18 3.53 3iv9A1 ILE 945 HB -0.30 0.10 0.07 -0.04 1.89 1.72 3iv9A1 ILE 945 HG12 -0.30 -0.03 -0.20 -0.04 1.49 0.91 3iv9A1 ILE 945 HG13 -0.12 0.14 -0.02 -0.04 1.21 1.18 3iv9A1 ILE 945 HG23 -1.56 -0.06 -0.24 -0.04 0.93 -0.97 3iv9A1 ILE 945 HD13 -0.34 -0.01 -0.03 -0.04 0.88 0.46 3iv9A1 ASP 946 H -0.25 0.16 0.06 -0.55 8.40 7.82 3iv9A1 ASP 946 HA -0.00 0.19 0.79 -0.75 4.63 4.86 3iv9A1 ASP 946 HB2 0.01 0.18 0.07 -0.04 2.71 2.92 3iv9A1 ASP 946 HB3 -0.03 -0.04 0.23 -0.04 2.70 2.82 3iv9A1 TRP 947 H 0.06 0.33 -0.08 -0.55 7.97 7.73 3iv9A1 TRP 947 HA -0.06 0.05 0.32 -0.75 4.62 4.17 3iv9A1 TRP 947 HB2 -0.46 0.01 0.02 -0.04 3.23 2.75 3iv9A1 TRP 947 HB3 -0.16 -0.02 0.08 -0.04 3.23 3.08 3iv9A1 TRP 947 HD1 -0.50 0.10 -0.05 -0.04 7.22 6.73 3iv9A1 TRP 947 HE1 -0.12 0.17 -0.01 -0.04 10.20 10.20 3iv9A1 TRP 947 HE3 -0.64 -0.07 -0.02 -0.04 7.59 6.82 3iv9A1 TRP 947 HZ2 -0.28 0.06 -0.01 -0.04 7.44 7.17 3iv9A1 TRP 947 HZ3 -1.39 -0.02 -0.05 -0.04 7.13 5.63 3iv9A1 TRP 947 HH2 -0.50 -0.01 -0.13 -0.04 7.19 6.51 3iv9A1 THR 948 H 0.22 0.14 -0.48 -0.55 8.28 7.60 3iv9A1 THR 948 HA 0.42 -0.09 0.41 -0.75 4.39 4.37 3iv9A1 THR 948 HB 0.15 0.10 0.12 -0.04 4.32 4.65 3iv9A1 THR 948 HG23 0.15 0.02 -0.00 -0.04 1.22 1.35 3iv9A1 PRO 949 HA 0.12 0.05 0.40 -0.51 4.44 4.50 3iv9A1 PRO 949 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 3iv9A1 PRO 949 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 3iv9A1 PRO 949 HG2 0.05 0.09 0.06 -0.04 2.03 2.19 3iv9A1 PRO 949 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 3iv9A1 PRO 949 HD2 0.06 0.56 0.12 -0.04 3.68 4.39 3iv9A1 PRO 949 HD3 0.11 0.04 0.12 -0.04 3.65 3.88 3iv9A1 PHE 950 H 0.20 0.19 -0.55 -0.55 8.34 7.62 3iv9A1 PHE 950 HA 0.03 0.02 0.33 -0.75 4.62 4.25 3iv9A1 PHE 950 HB2 -0.18 -0.02 0.04 -0.04 3.15 2.95 3iv9A1 PHE 950 HB3 -0.13 0.21 0.16 -0.04 3.06 3.26 3iv9A1 PHE 950 HD2 -0.25 0.01 -0.08 -0.04 7.28 6.92 3iv9A1 PHE 950 HE2 0.16 0.01 -0.15 -0.04 7.38 7.36 3iv9A1 PHE 950 HZ 0.08 0.02 -0.08 -0.04 7.32 7.30 3iv9A1 PHE 951 H 0.16 0.54 -0.01 -0.55 8.34 8.48 3iv9A1 PHE 951 HA 0.07 -0.00 0.42 -0.75 4.62 4.35 3iv9A1 PHE 951 HB2 0.17 0.16 0.11 -0.04 3.15 3.55 3iv9A1 PHE 951 HB3 0.10 0.01 -0.04 -0.04 3.06 3.08 3iv9A1 PHE 951 HD2 0.21 -0.01 -0.05 -0.04 7.28 7.38 3iv9A1 PHE 951 HE2 0.39 0.04 0.00 -0.04 7.38 7.77 3iv9A1 PHE 951 HZ 0.16 0.03 -0.01 -0.04 7.32 7.46 3iv9A1 MET 952 H 0.25 0.47 -0.15 -0.55 8.47 8.49 3iv9A1 MET 952 HA 0.13 0.00 0.29 -0.75 4.52 4.19 3iv9A1 MET 952 HB2 0.14 0.07 0.07 -0.04 2.15 2.38 3iv9A1 MET 952 HB3 0.11 0.08 0.16 -0.04 2.03 2.34 3iv9A1 MET 952 HG2 0.06 -0.03 -0.07 -0.04 2.63 2.55 3iv9A1 MET 952 HG3 0.08 -0.03 0.04 -0.04 2.56 2.61 3iv9A1 MET 952 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.09 3iv9A1 THR 953 H 0.06 0.40 -0.68 -0.55 8.28 7.51 3iv9A1 THR 953 HA -0.05 0.01 0.53 -0.75 4.39 4.13 3iv9A1 THR 953 HB -0.24 0.20 0.17 -0.04 4.32 4.42 3iv9A1 THR 953 HG23 -0.38 -0.05 -0.12 -0.04 1.22 0.63 3iv9A1 TRP 954 H 0.19 0.36 -0.01 -0.55 7.97 7.96 3iv9A1 TRP 954 HA -0.01 0.03 0.38 -0.75 4.62 4.26 3iv9A1 TRP 954 HB2 -0.04 0.06 0.06 -0.04 3.23 3.28 3iv9A1 TRP 954 HB3 0.02 -0.09 0.12 -0.04 3.23 3.25 3iv9A1 TRP 954 HD1 -0.72 0.33 0.07 -0.04 7.22 6.86 3iv9A1 TRP 954 HE1 -0.58 -0.02 -0.05 -0.04 10.20 9.51 3iv9A1 TRP 954 HE3 0.06 -0.05 -0.13 -0.04 7.59 7.42 3iv9A1 TRP 954 HZ2 -0.18 -0.04 -0.17 -0.04 7.44 7.01 3iv9A1 TRP 954 HZ3 0.13 -0.00 -0.07 -0.04 7.13 7.15 3iv9A1 TRP 954 HH2 -0.29 0.09 -0.01 -0.04 7.19 6.94 3iv9A1 SER 955 H 0.09 0.25 -1.48 -0.55 8.46 6.77 3iv9A1 SER 955 HA 0.10 0.09 0.18 -0.75 4.49 4.10 3iv9A1 SER 955 HB2 0.11 -0.00 -0.07 -0.04 3.95 3.95 3iv9A1 SER 955 HB3 0.20 0.02 0.03 -0.04 3.93 4.14 3iv9A1 LEU 956 H 0.15 0.43 -0.28 -0.55 8.37 8.13 3iv9A1 LEU 956 HA -0.04 0.14 0.85 -0.75 4.35 4.55 3iv9A1 LEU 956 HB2 0.20 0.01 -0.05 -0.04 1.64 1.75 3iv9A1 LEU 956 HB3 -0.05 -0.03 -0.17 -0.04 1.64 1.36 3iv9A1 LEU 956 HG 0.16 0.16 -0.34 -0.04 1.64 1.58 3iv9A1 LEU 956 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 3iv9A1 LEU 956 HD23 -0.22 0.01 -0.01 -0.04 0.89 0.63 3iv9A1 ALA 957 H -0.04 0.18 -0.00 -0.55 8.40 7.99 3iv9A1 ALA 957 HA 0.02 0.04 0.39 -0.75 4.34 4.04 3iv9A1 ALA 957 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3iv9A1 GLY 958 H 0.04 0.25 0.21 -0.55 8.43 8.38 3iv9A1 GLY 958 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 3iv9A1 GLY 958 HA3 -0.08 0.06 0.33 -0.51 4.01 3.82 3iv9A1 LYS 959 H -0.00 0.16 -0.03 -0.55 8.42 7.99 3iv9A1 LYS 959 HA 0.16 0.17 0.90 -0.75 4.32 4.79 3iv9A1 LYS 959 HB2 0.07 0.06 -0.04 -0.04 1.87 1.91 3iv9A1 LYS 959 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 3iv9A1 LYS 959 HG2 0.08 0.10 -0.13 -0.04 1.46 1.47 3iv9A1 LYS 959 HG3 0.10 0.01 -0.01 -0.04 1.46 1.53 3iv9A1 LYS 959 HD2 0.05 0.02 -0.01 -0.04 1.69 1.70 3iv9A1 LYS 959 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 3iv9A1 LYS 959 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 3iv9A1 LYS 959 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3iv9A1 TYR 960 H 0.39 0.19 -0.07 -0.55 8.29 8.25 3iv9A1 TYR 960 HA -0.01 -0.15 0.25 -0.75 4.56 3.90 3iv9A1 TYR 960 HB2 0.58 0.06 -0.06 -0.04 3.06 3.60 3iv9A1 TYR 960 HB3 0.33 -0.06 -0.04 -0.04 2.98 3.17 3iv9A1 TYR 960 HD2 0.14 0.02 -0.24 -0.04 7.15 7.03 3iv9A1 TYR 960 HE2 -0.68 0.05 -0.03 -0.04 6.85 6.15 3iv9A1 PRO 961 HA -1.10 0.01 0.38 -0.51 4.44 3.21 3iv9A1 PRO 961 HB2 -0.63 0.05 0.03 -0.04 2.28 1.69 3iv9A1 PRO 961 HB3 -1.53 0.07 0.08 -0.04 2.02 0.59 3iv9A1 PRO 961 HG2 -0.24 0.03 0.06 -0.04 2.03 1.83 3iv9A1 PRO 961 HG3 -0.23 0.08 0.07 -0.04 2.03 1.91 3iv9A1 PRO 961 HD2 -0.06 0.15 0.47 -0.04 3.68 4.20 3iv9A1 PRO 961 HD3 0.01 0.12 0.03 -0.04 3.65 3.76 3iv9A1 ARG 962 H -0.16 0.38 0.04 -0.55 8.46 8.18 3iv9A1 ARG 962 HA -0.16 0.08 0.36 -0.75 4.34 3.86 3iv9A1 ARG 962 HB2 -0.07 0.13 0.07 -0.04 1.90 1.99 3iv9A1 ARG 962 HB3 -0.08 -0.02 0.07 -0.04 1.80 1.73 3iv9A1 ARG 962 HG2 -0.09 -0.01 0.07 -0.04 1.67 1.60 3iv9A1 ARG 962 HG3 -0.07 0.06 0.08 -0.04 1.67 1.70 3iv9A1 ARG 962 HD2 -0.05 -0.03 0.03 -0.04 3.22 3.13 3iv9A1 ARG 962 HD3 -0.05 0.03 0.02 -0.04 3.22 3.19 3iv9A1 ILE 963 H -0.18 0.06 -0.87 -0.55 8.25 6.72 3iv9A1 ILE 963 HA -0.17 0.07 0.38 -0.75 4.18 3.71 3iv9A1 ILE 963 HB -0.14 -0.24 -0.19 -0.04 1.89 1.29 3iv9A1 ILE 963 HG12 -0.41 0.02 -0.22 -0.04 1.49 0.84 3iv9A1 ILE 963 HG13 -0.21 0.12 0.01 -0.04 1.21 1.08 3iv9A1 ILE 963 HG23 -0.43 0.01 -0.32 -0.04 0.93 0.14 3iv9A1 ILE 963 HD13 -0.46 -0.00 -0.31 -0.04 0.88 0.06 3iv9A1 LEU 964 H -0.31 0.73 -0.21 -0.55 8.37 8.03 3iv9A1 LEU 964 HA -0.27 0.08 0.38 -0.75 4.35 3.79 3iv9A1 LEU 964 HB2 -0.31 0.10 0.06 -0.04 1.64 1.44 3iv9A1 LEU 964 HB3 -0.23 0.02 -0.02 -0.04 1.64 1.37 3iv9A1 LEU 964 HG -0.46 -0.13 -0.01 -0.04 1.64 1.01 3iv9A1 LEU 964 HD13 -0.56 -0.00 -0.00 -0.04 0.93 0.32 3iv9A1 LEU 964 HD23 -0.28 -0.00 -0.15 -0.04 0.89 0.41 3iv9A1 GLU 965 H -0.18 0.17 -0.36 -0.55 8.60 7.69 3iv9A1 GLU 965 HA -0.10 0.14 0.56 -0.75 4.29 4.14 3iv9A1 GLU 965 HB2 -0.11 0.07 0.17 -0.04 2.09 2.17 3iv9A1 GLU 965 HB3 -0.08 -0.01 -0.03 -0.04 1.99 1.82 3iv9A1 GLU 965 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.18 3iv9A1 GLU 965 HG3 -0.15 -0.06 -0.08 -0.04 2.34 2.02 3iv9A1 ASP 966 H -0.11 0.35 0.08 -0.55 8.40 8.17 3iv9A1 ASP 966 HA -0.07 -0.02 0.39 -0.75 4.63 4.17 3iv9A1 ASP 966 HB2 -0.10 0.06 0.14 -0.04 2.71 2.76 3iv9A1 ASP 966 HB3 -0.13 0.17 0.09 -0.04 2.70 2.78 3iv9A1 GLU 967 H -0.05 0.11 0.11 -0.55 8.60 8.23 3iv9A1 GLU 967 HA -0.03 0.17 0.38 -0.75 4.29 4.05 3iv9A1 GLU 967 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.07 3iv9A1 GLU 967 HB3 -0.02 0.05 0.19 -0.04 1.99 2.17 3iv9A1 GLU 967 HG2 -0.03 0.06 0.05 -0.04 2.34 2.37 3iv9A1 GLU 967 HG3 -0.03 -0.08 0.07 -0.04 2.34 2.25 3iv9A1 VAL 968 H -0.06 -0.07 -0.93 -0.55 8.24 6.63 3iv9A1 VAL 968 HA 0.02 0.31 0.99 -0.75 4.13 4.70 3iv9A1 VAL 968 HB -0.08 -0.17 0.15 -0.04 2.12 1.97 3iv9A1 VAL 968 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 3iv9A1 VAL 968 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 3iv9A1 VAL 969 H -0.16 0.10 0.12 -0.55 8.24 7.76 3iv9A1 VAL 969 HA -0.19 0.24 0.84 -0.75 4.13 4.27 3iv9A1 VAL 969 HB -0.45 -0.12 0.10 -0.04 2.12 1.61 3iv9A1 VAL 969 HG13 -1.25 0.02 -0.02 -0.04 0.97 -0.32 3iv9A1 VAL 969 HG23 -0.25 0.02 -0.08 -0.04 0.95 0.60 3iv9A1 GLY 970 H -0.11 0.29 -0.09 -0.55 8.43 7.98 3iv9A1 GLY 970 HA2 -0.17 0.14 0.20 -0.51 4.01 3.68 3iv9A1 GLY 970 HA3 -0.10 0.34 0.00 -0.51 4.01 3.74 3iv9A1 VAL 971 H -0.04 0.12 -0.53 -0.55 8.24 7.24 3iv9A1 VAL 971 HA -0.03 0.09 0.45 -0.75 4.13 3.89 3iv9A1 VAL 971 HB 0.03 0.00 0.03 -0.04 2.12 2.14 3iv9A1 VAL 971 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3iv9A1 VAL 971 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 3iv9A1 GLU 972 H -0.00 0.23 0.00 -0.55 8.60 8.29 3iv9A1 GLU 972 HA 0.03 0.03 0.45 -0.75 4.29 4.04 3iv9A1 GLU 972 HB2 -0.09 0.05 0.15 -0.04 2.09 2.16 3iv9A1 GLU 972 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 3iv9A1 GLU 972 HG2 0.21 0.05 0.08 -0.04 2.34 2.64 3iv9A1 GLU 972 HG3 0.63 -0.00 -0.00 -0.04 2.34 2.93 3iv9A1 ALA 973 H -0.12 0.70 -0.13 -0.55 8.40 8.31 3iv9A1 ALA 973 HA 0.04 -0.04 0.24 -0.75 4.34 3.84 3iv9A1 ALA 973 HB3 -0.46 0.03 -0.16 -0.04 1.41 0.78 3iv9A1 GLN 974 H -0.03 0.34 -0.80 -0.55 8.47 7.44 3iv9A1 GLN 974 HA 0.08 0.01 0.50 -0.75 4.36 4.19 3iv9A1 GLN 974 HB2 -0.00 0.29 0.28 -0.04 2.15 2.67 3iv9A1 GLN 974 HB3 0.02 -0.08 0.01 -0.04 2.02 1.93 3iv9A1 GLN 974 HG2 -0.07 -0.14 0.03 -0.04 2.40 2.18 3iv9A1 GLN 974 HG3 -0.09 0.39 0.16 -0.04 2.39 2.82 3iv9A1 GLN 974 HE21 -0.05 -0.10 -0.05 -0.04 6.97 6.72 3iv9A1 GLN 974 HE22 -0.08 0.43 -0.02 -0.04 7.69 7.98 3iv9A1 ARG 975 H 0.04 0.55 0.16 -0.55 8.46 8.65 3iv9A1 ARG 975 HA 0.04 0.01 0.41 -0.75 4.34 4.05 3iv9A1 ARG 975 HB2 0.02 0.06 0.13 -0.04 1.90 2.06 3iv9A1 ARG 975 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 3iv9A1 ARG 975 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 3iv9A1 ARG 975 HG3 0.01 0.07 0.14 -0.04 1.67 1.85 3iv9A1 ARG 975 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3iv9A1 ARG 975 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 3iv9A1 LEU 976 H 0.08 0.66 -0.38 -0.55 8.37 8.19 3iv9A1 LEU 976 HA -0.02 0.02 0.42 -0.75 4.35 4.01 3iv9A1 LEU 976 HB2 -0.03 0.10 -0.00 -0.04 1.64 1.67 3iv9A1 LEU 976 HB3 0.23 0.08 0.02 -0.04 1.64 1.93 3iv9A1 LEU 976 HG -0.36 -0.05 -0.14 -0.04 1.64 1.05 3iv9A1 LEU 976 HD13 -1.07 -0.01 -0.02 -0.04 0.93 -0.21 3iv9A1 LEU 976 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.38 3iv9A1 PHE 977 H 0.38 0.50 -0.17 -0.55 8.34 8.50 3iv9A1 PHE 977 HA 0.01 -0.08 0.37 -0.75 4.62 4.16 3iv9A1 PHE 977 HB2 0.38 0.15 0.22 -0.04 3.15 3.86 3iv9A1 PHE 977 HB3 0.05 0.18 0.23 -0.04 3.06 3.48 3iv9A1 PHE 977 HD2 -0.30 0.01 -0.05 -0.04 7.28 6.91 3iv9A1 PHE 977 HE2 -1.45 -0.01 -0.02 -0.04 7.38 5.86 3iv9A1 PHE 977 HZ -0.48 0.02 -0.01 -0.04 7.32 6.82 3iv9A1 LYS 978 H 0.12 0.46 -0.46 -0.55 8.42 7.98 3iv9A1 LYS 978 HA -0.07 0.01 0.44 -0.75 4.32 3.96 3iv9A1 LYS 978 HB2 0.05 0.01 0.01 -0.04 1.87 1.90 3iv9A1 LYS 978 HB3 0.03 0.19 0.25 -0.04 1.79 2.22 3iv9A1 LYS 978 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3iv9A1 LYS 978 HG3 0.00 -0.01 -0.23 -0.04 1.46 1.18 3iv9A1 LYS 978 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 3iv9A1 LYS 978 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3iv9A1 LYS 978 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3iv9A1 LYS 978 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 3iv9A1 ASP 979 H 0.03 0.75 0.07 -0.55 8.40 8.71 3iv9A1 ASP 979 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 3iv9A1 ASP 979 HB2 0.08 0.09 0.18 -0.04 2.71 3.02 3iv9A1 ASP 979 HB3 0.13 -0.09 0.00 -0.04 2.70 2.71 3iv9A1 ALA 980 H 0.01 0.75 -0.21 -0.55 8.40 8.40 3iv9A1 ALA 980 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 3iv9A1 ALA 980 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 3iv9A1 ASN 981 H -0.35 0.59 -0.10 -0.55 8.53 8.13 3iv9A1 ASN 981 HA -0.10 -0.04 0.42 -0.75 4.76 4.29 3iv9A1 ASN 981 HB2 -0.35 0.20 0.22 -0.04 2.88 2.91 3iv9A1 ASN 981 HB3 -0.19 -0.05 -0.02 -0.04 2.79 2.50 3iv9A1 ASN 981 HD21 -2.48 -0.10 0.03 -0.04 7.03 4.44 3iv9A1 ASN 981 HD22 -1.52 0.41 0.13 -0.04 7.74 6.71 3iv9A1 ASP 982 H -0.08 0.82 -0.07 -0.55 8.40 8.53 3iv9A1 ASP 982 HA -0.03 -0.02 0.37 -0.75 4.63 4.20 3iv9A1 ASP 982 HB2 -0.00 0.08 0.12 -0.04 2.71 2.86 3iv9A1 ASP 982 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 3iv9A1 MET 983 H -0.01 0.54 -0.46 -0.55 8.47 7.98 3iv9A1 MET 983 HA 0.03 0.01 0.54 -0.75 4.52 4.36 3iv9A1 MET 983 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 3iv9A1 MET 983 HB3 0.01 0.16 0.20 -0.04 2.03 2.36 3iv9A1 MET 983 HG2 0.05 -0.05 -0.18 -0.04 2.63 2.42 3iv9A1 MET 983 HG3 0.07 -0.02 0.01 -0.04 2.56 2.58 3iv9A1 MET 983 HE3 -0.14 -0.01 0.00 -0.04 2.10 1.91 3iv9A1 LEU 984 H -0.01 0.60 0.14 -0.55 8.37 8.56 3iv9A1 LEU 984 HA -0.00 -0.05 0.35 -0.75 4.35 3.90 3iv9A1 LEU 984 HB2 -0.00 0.15 0.18 -0.04 1.64 1.92 3iv9A1 LEU 984 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 3iv9A1 LEU 984 HG -0.00 0.12 0.04 -0.04 1.64 1.77 3iv9A1 LEU 984 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.92 3iv9A1 LEU 984 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.77 3iv9A1 ASP 985 H -0.01 0.53 -0.58 -0.55 8.40 7.79 3iv9A1 ASP 985 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 3iv9A1 ASP 985 HB2 -0.00 0.24 0.16 -0.04 2.71 3.07 3iv9A1 ASP 985 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.61 3iv9A1 LYS 986 H 0.02 0.46 0.05 -0.55 8.42 8.39 3iv9A1 LYS 986 HA 0.02 0.02 0.45 -0.75 4.32 4.05 3iv9A1 LYS 986 HB2 0.05 0.09 0.20 -0.04 1.87 2.16 3iv9A1 LYS 986 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 3iv9A1 LYS 986 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 3iv9A1 LYS 986 HG3 0.03 0.22 0.18 -0.04 1.46 1.84 3iv9A1 LYS 986 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 3iv9A1 LYS 986 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 3iv9A1 LYS 986 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 3iv9A1 LYS 986 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 3iv9A1 LEU 987 H 0.02 0.55 -0.25 -0.55 8.37 8.15 3iv9A1 LEU 987 HA 0.02 -0.02 0.45 -0.75 4.35 4.06 3iv9A1 LEU 987 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 3iv9A1 LEU 987 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 3iv9A1 LEU 987 HG 0.05 0.15 -0.09 -0.04 1.64 1.70 3iv9A1 LEU 987 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 3iv9A1 LEU 987 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.75 3iv9A1 SER 988 H 0.00 0.65 -0.05 -0.55 8.46 8.52 3iv9A1 SER 988 HA -0.00 -0.02 0.53 -0.75 4.49 4.25 3iv9A1 SER 988 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 3iv9A1 SER 988 HB3 -0.01 0.13 0.19 -0.04 3.93 4.20 3iv9A1 ALA 989 H 0.00 0.45 -0.18 -0.55 8.40 8.14 3iv9A1 ALA 989 HA 0.00 0.08 0.63 -0.75 4.34 4.30 3iv9A1 ALA 989 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3iv9A1 GLU 990 H 0.01 0.57 0.05 -0.55 8.60 8.68 3iv9A1 GLU 990 HA 0.01 0.10 0.52 -0.75 4.29 4.16 3iv9A1 GLU 990 HB2 0.02 0.08 0.19 -0.04 2.09 2.33 3iv9A1 GLU 990 HB3 0.01 -0.05 0.18 -0.04 1.99 2.08 3iv9A1 GLU 990 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 3iv9A1 GLU 990 HG3 0.01 -0.01 0.14 -0.04 2.34 2.45 3iv9A1 LYS 991 H 0.01 0.19 -0.70 -0.55 8.42 7.36 3iv9A1 LYS 991 HA 0.01 0.10 0.34 -0.75 4.32 4.01 3iv9A1 LYS 991 HB2 0.01 0.12 -0.20 -0.04 1.87 1.76 3iv9A1 LYS 991 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 3iv9A1 LYS 991 HG2 0.01 0.18 -0.18 -0.04 1.46 1.43 3iv9A1 LYS 991 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 3iv9A1 LYS 991 HD2 0.01 -0.08 0.08 -0.04 1.69 1.66 3iv9A1 LYS 991 HD3 0.00 0.12 0.13 -0.04 1.68 1.89 3iv9A1 LYS 991 HE2 0.00 -0.05 0.05 -0.04 2.99 2.96 3iv9A1 LYS 991 HE3 -0.00 -0.16 0.12 -0.04 2.99 2.91 3iv9A1 THR 992 H 0.01 0.03 -0.70 -0.55 8.28 7.08 3iv9A1 THR 992 HA 0.01 0.10 0.36 -0.75 4.39 4.10 3iv9A1 THR 992 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 3iv9A1 THR 992 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 3iv9A1 LEU 993 H 0.01 0.23 -0.79 -0.55 8.37 7.28 3iv9A1 LEU 993 HA 0.00 -0.03 0.63 -0.75 4.35 4.20 3iv9A1 LEU 993 HB2 0.01 0.02 -0.21 -0.04 1.64 1.42 3iv9A1 LEU 993 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 3iv9A1 LEU 993 HG -0.00 0.13 -0.18 -0.04 1.64 1.55 3iv9A1 LEU 993 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.77 3iv9A1 LEU 993 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3iv9A1 ASN 994 H 0.00 0.00 0.07 -0.55 8.53 8.06 3iv9A1 ASN 994 HA 0.02 0.22 0.97 -0.75 4.76 5.22 3iv9A1 ASN 994 HB2 0.02 -0.08 0.11 -0.04 2.88 2.89 3iv9A1 ASN 994 HB3 0.04 0.08 -0.01 -0.04 2.79 2.86 3iv9A1 ASN 994 HD21 0.01 0.19 0.02 -0.04 7.03 7.22 3iv9A1 ASN 994 HD22 0.02 -0.13 -0.07 -0.04 7.74 7.52 3iv9A1 PRO 995 HA 0.04 -0.01 0.28 -0.51 4.44 4.23 3iv9A1 PRO 995 HB2 0.34 0.04 0.11 -0.04 2.28 2.72 3iv9A1 PRO 995 HB3 0.27 0.10 0.08 -0.04 2.02 2.42 3iv9A1 PRO 995 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 3iv9A1 PRO 995 HG3 0.04 0.10 -0.01 -0.04 2.03 2.12 3iv9A1 PRO 995 HD2 0.05 0.14 0.20 -0.04 3.68 4.02 3iv9A1 PRO 995 HD3 0.02 0.13 -0.06 -0.04 3.65 3.71 3iv9A1 ARG 996 H -0.06 0.14 0.40 -0.55 8.46 8.39 3iv9A1 ARG 996 HA 0.04 0.19 1.03 -0.75 4.34 4.86 3iv9A1 ARG 996 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 3iv9A1 ARG 996 HB3 -0.05 -0.09 0.14 -0.04 1.80 1.76 3iv9A1 ARG 996 HG2 -0.03 0.05 0.24 -0.04 1.67 1.89 3iv9A1 ARG 996 HG3 0.02 0.00 0.19 -0.04 1.67 1.84 3iv9A1 ARG 996 HD2 0.02 0.09 0.25 -0.04 3.22 3.53 3iv9A1 ARG 996 HD3 0.03 0.09 0.14 -0.04 3.22 3.44 3iv9A1 GLY 997 H -0.10 0.50 0.44 -0.55 8.43 8.72 3iv9A1 GLY 997 HA2 -0.26 0.16 0.72 -0.51 4.01 4.13 3iv9A1 GLY 997 HA3 -0.50 -0.05 0.48 -0.51 4.01 3.42 3iv9A1 VAL 998 H -0.14 0.36 0.30 -0.55 8.24 8.22 3iv9A1 VAL 998 HA 0.00 0.09 0.88 -0.75 4.13 4.35 3iv9A1 VAL 998 HB -0.01 0.01 -0.20 -0.04 2.12 1.88 3iv9A1 VAL 998 HG13 -0.20 -0.00 -0.08 -0.04 0.97 0.65 3iv9A1 VAL 998 HG23 0.11 0.05 -0.22 -0.04 0.95 0.85 3iv9A1 VAL 999 H 0.02 0.71 0.32 -0.55 8.24 8.74 3iv9A1 VAL 999 HA 0.10 0.28 1.15 -0.75 4.13 4.91 3iv9A1 VAL 999 HB 0.19 -0.08 -0.10 -0.04 2.12 2.09 3iv9A1 VAL 999 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.87 3iv9A1 VAL 999 HG23 0.24 0.02 -0.09 -0.04 0.95 1.08 3iv9A1 GLY 1000 H 0.02 0.55 0.38 -0.55 8.43 8.83 3iv9A1 GLY 1000 HA2 -0.21 0.39 1.00 -0.51 4.01 4.67 3iv9A1 GLY 1000 HA3 -0.23 -0.00 0.29 -0.51 4.01 3.56 3iv9A1 LEU 1001 H -0.53 0.55 0.30 -0.55 8.37 8.14 3iv9A1 LEU 1001 HA -0.48 0.21 1.03 -0.75 4.35 4.35 3iv9A1 LEU 1001 HB2 -0.29 -0.05 -0.00 -0.04 1.64 1.25 3iv9A1 LEU 1001 HB3 -0.40 0.09 0.00 -0.04 1.64 1.30 3iv9A1 LEU 1001 HG -0.11 -0.06 -0.44 -0.04 1.64 0.99 3iv9A1 LEU 1001 HD13 -0.13 -0.00 -0.30 -0.04 0.93 0.46 3iv9A1 LEU 1001 HD23 -0.38 0.01 -0.16 -0.04 0.89 0.32 3iv9A1 PHE 1002 H -0.24 0.73 0.39 -0.55 8.34 8.66 3iv9A1 PHE 1002 HA 0.03 0.13 0.94 -0.75 4.62 4.96 3iv9A1 PHE 1002 HB2 -0.01 -0.02 -0.07 -0.04 3.15 3.01 3iv9A1 PHE 1002 HB3 -0.00 0.15 0.10 -0.04 3.06 3.27 3iv9A1 PHE 1002 HD2 0.03 0.03 -0.13 -0.04 7.28 7.16 3iv9A1 PHE 1002 HE2 0.01 -0.06 -0.22 -0.04 7.38 7.07 3iv9A1 PHE 1002 HZ -0.02 0.16 -0.22 -0.04 7.32 7.20 3iv9A1 PRO 1003 HA -0.32 0.24 0.72 -0.51 4.44 4.56 3iv9A1 PRO 1003 HB2 0.15 -0.09 -0.05 -0.04 2.28 2.25 3iv9A1 PRO 1003 HB3 -0.15 0.11 0.03 -0.04 2.02 1.98 3iv9A1 PRO 1003 HG2 0.11 -0.21 -0.26 -0.04 2.03 1.63 3iv9A1 PRO 1003 HG3 0.18 0.09 -0.03 -0.04 2.03 2.23 3iv9A1 PRO 1003 HD2 0.16 0.33 0.16 -0.04 3.68 4.29 3iv9A1 PRO 1003 HD3 0.22 0.12 0.20 -0.04 3.65 4.14 3iv9A1 ALA 1004 H -0.18 0.62 0.23 -0.55 8.40 8.52 3iv9A1 ALA 1004 HA -0.36 0.10 0.73 -0.75 4.34 4.05 3iv9A1 ALA 1004 HB3 -0.08 -0.03 -0.21 -0.04 1.41 1.05 3iv9A1 ASN 1005 H -0.22 0.50 0.24 -0.55 8.53 8.50 3iv9A1 ASN 1005 HA -0.07 0.24 0.63 -0.75 4.76 4.81 3iv9A1 ASN 1005 HB2 0.11 -0.10 -0.02 -0.04 2.88 2.83 3iv9A1 ASN 1005 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.74 3iv9A1 ASN 1005 HD21 -0.01 0.06 -0.18 -0.04 7.03 6.86 3iv9A1 ASN 1005 HD22 -0.05 0.02 -0.45 -0.04 7.74 7.22 3iv9A1 ARG 1006 H -0.13 0.45 -0.12 -0.55 8.46 8.10 3iv9A1 ARG 1006 HA -0.05 0.25 0.71 -0.75 4.34 4.50 3iv9A1 ARG 1006 HB2 -0.05 0.29 0.00 -0.04 1.90 2.10 3iv9A1 ARG 1006 HB3 -0.15 -0.02 -0.05 -0.04 1.80 1.54 3iv9A1 ARG 1006 HG2 -0.03 -0.18 -0.36 -0.04 1.67 1.05 3iv9A1 ARG 1006 HG3 -0.01 -0.08 -0.25 -0.04 1.67 1.29 3iv9A1 ARG 1006 HD2 0.00 0.12 -0.36 -0.04 3.22 2.93 3iv9A1 ARG 1006 HD3 -0.07 -0.01 -0.07 -0.04 3.22 3.04 3iv9A1 VAL 1007 H -0.02 0.45 0.12 -0.55 8.24 8.24 3iv9A1 VAL 1007 HA -0.02 0.08 0.69 -0.75 4.13 4.13 3iv9A1 VAL 1007 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 3iv9A1 VAL 1007 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 3iv9A1 VAL 1007 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 3iv9A1 GLY 1008 H -0.00 0.22 0.03 -0.55 8.43 8.12 3iv9A1 GLY 1008 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 3iv9A1 GLY 1008 HA3 0.02 0.08 0.51 -0.51 4.01 4.11 3iv9A1 ASP 1009 H 0.04 0.35 0.29 -0.55 8.40 8.53 3iv9A1 ASP 1009 HA 0.05 0.09 0.55 -0.75 4.63 4.57 3iv9A1 ASP 1009 HB2 0.09 -0.05 0.04 -0.04 2.71 2.75 3iv9A1 ASP 1009 HB3 0.09 0.21 0.20 -0.04 2.70 3.16 3iv9A1 ASP 1010 H 0.03 0.24 0.08 -0.55 8.40 8.20 3iv9A1 ASP 1010 HA 0.03 0.21 1.01 -0.75 4.63 5.13 3iv9A1 ASP 1010 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 3iv9A1 ASP 1010 HB3 -0.06 0.04 -0.07 -0.04 2.70 2.57 3iv9A1 ILE 1011 H -0.14 0.80 0.17 -0.55 8.25 8.54 3iv9A1 ILE 1011 HA -0.07 0.23 0.90 -0.75 4.18 4.49 3iv9A1 ILE 1011 HB -0.14 -0.10 0.13 -0.04 1.89 1.74 3iv9A1 ILE 1011 HG12 0.15 -0.07 -0.34 -0.04 1.49 1.19 3iv9A1 ILE 1011 HG13 0.05 0.02 -0.21 -0.04 1.21 1.03 3iv9A1 ILE 1011 HG23 -0.10 0.02 -0.26 -0.04 0.93 0.55 3iv9A1 ILE 1011 HD13 0.05 0.02 -0.20 -0.04 0.88 0.71 3iv9A1 GLU 1012 H -0.14 0.54 0.20 -0.55 8.60 8.65 3iv9A1 GLU 1012 HA -0.23 -0.00 0.52 -0.75 4.29 3.83 3iv9A1 GLU 1012 HB2 -0.24 0.09 0.16 -0.04 2.09 2.06 3iv9A1 GLU 1012 HB3 -0.50 0.00 -0.07 -0.04 1.99 1.39 3iv9A1 GLU 1012 HG2 -0.09 -0.02 -0.01 -0.04 2.34 2.18 3iv9A1 GLU 1012 HG3 -0.07 -0.02 -0.03 -0.04 2.34 2.17 3iv9A1 ILE 1013 H -0.30 0.42 0.37 -0.55 8.25 8.19 3iv9A1 ILE 1013 HA -0.32 0.33 1.06 -0.75 4.18 4.50 3iv9A1 ILE 1013 HB -0.17 -0.02 0.11 -0.04 1.89 1.77 3iv9A1 ILE 1013 HG12 -0.01 0.07 -0.23 -0.04 1.49 1.28 3iv9A1 ILE 1013 HG13 -0.12 0.12 -0.24 -0.04 1.21 0.93 3iv9A1 ILE 1013 HG23 -0.10 0.02 -0.18 -0.04 0.93 0.62 3iv9A1 ILE 1013 HD13 0.14 -0.04 -0.19 -0.04 0.88 0.75 3iv9A1 TYR 1014 H -0.33 0.57 0.16 -0.55 8.29 8.14 3iv9A1 TYR 1014 HA -0.11 0.08 0.73 -0.75 4.56 4.50 3iv9A1 TYR 1014 HB2 -0.04 0.06 -0.01 -0.04 3.06 3.02 3iv9A1 TYR 1014 HB3 -0.04 -0.13 -0.00 -0.04 2.98 2.76 3iv9A1 TYR 1014 HD2 -0.08 0.00 -0.40 -0.04 7.15 6.63 3iv9A1 TYR 1014 HE2 -0.07 0.03 -0.21 -0.04 6.85 6.56 3iv9A1 ARG 1015 H 0.06 0.58 0.30 -0.55 8.46 8.85 3iv9A1 ARG 1015 HA -0.01 0.13 0.49 -0.75 4.34 4.19 3iv9A1 ARG 1015 HB2 0.04 0.04 0.04 -0.04 1.90 1.98 3iv9A1 ARG 1015 HB3 0.10 -0.08 0.09 -0.04 1.80 1.86 3iv9A1 ARG 1015 HG2 0.03 0.04 0.16 -0.04 1.67 1.86 3iv9A1 ARG 1015 HG3 0.09 -0.00 0.03 -0.04 1.67 1.75 3iv9A1 ARG 1015 HD2 0.06 -0.01 -0.18 -0.04 3.22 3.05 3iv9A1 ARG 1015 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 3iv9A1 ASP 1016 H 0.10 0.13 -0.17 -0.55 8.40 7.92 3iv9A1 ASP 1016 HA 0.09 0.19 0.37 -0.75 4.63 4.52 3iv9A1 ASP 1016 HB2 0.05 -0.03 0.19 -0.04 2.71 2.88 3iv9A1 ASP 1016 HB3 0.05 0.33 0.03 -0.04 2.70 3.08 3iv9A1 GLU 1017 H 0.06 0.23 0.14 -0.55 8.60 8.48 3iv9A1 GLU 1017 HA 0.02 0.12 0.31 -0.75 4.29 3.99 3iv9A1 GLU 1017 HB2 0.03 -0.04 0.06 -0.04 2.09 2.11 3iv9A1 GLU 1017 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 3iv9A1 GLU 1017 HG2 0.09 -0.05 0.12 -0.04 2.34 2.46 3iv9A1 GLU 1017 HG3 0.07 0.04 0.05 -0.04 2.34 2.47 3iv9A1 THR 1018 H -0.00 -0.02 -0.60 -0.55 8.28 7.11 3iv9A1 THR 1018 HA -0.04 0.10 0.35 -0.75 4.39 4.04 3iv9A1 THR 1018 HB -0.04 0.03 0.02 -0.04 4.32 4.30 3iv9A1 THR 1018 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 3iv9A1 ARG 1019 H -0.12 0.48 -0.16 -0.55 8.46 8.10 3iv9A1 ARG 1019 HA -0.95 -0.02 0.18 -0.75 4.34 2.80 3iv9A1 ARG 1019 HB2 -0.28 0.23 0.23 -0.04 1.90 2.04 3iv9A1 ARG 1019 HB3 -0.66 -0.06 0.15 -0.04 1.80 1.19 3iv9A1 ARG 1019 HG2 -0.15 0.36 -0.38 -0.04 1.67 1.46 3iv9A1 ARG 1019 HG3 -0.15 -0.00 -0.07 -0.04 1.67 1.41 3iv9A1 ARG 1019 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.00 3iv9A1 ARG 1019 HD3 -0.07 -0.08 -0.10 -0.04 3.22 2.92 3iv9A1 THR 1020 H -0.13 -0.09 -0.27 -0.55 8.28 7.25 3iv9A1 THR 1020 HA -0.11 0.25 0.71 -0.75 4.39 4.48 3iv9A1 THR 1020 HB 0.00 0.02 -0.00 -0.04 4.32 4.31 3iv9A1 THR 1020 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.03 3iv9A1 HIS 1021 H 0.11 0.04 0.10 -0.55 8.41 8.12 3iv9A1 HIS 1021 HA 0.03 0.13 0.63 -0.75 4.63 4.67 3iv9A1 HIS 1021 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 3iv9A1 HIS 1021 HB3 0.01 -0.08 0.14 -0.04 3.20 3.23 3iv9A1 HIS 1021 HD2 0.00 -0.06 -0.10 -0.04 6.97 6.76 3iv9A1 HIS 1021 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.69 3iv9A1 VAL 1022 H -0.14 0.15 0.18 -0.55 8.24 7.88 3iv9A1 VAL 1022 HA -0.07 0.12 0.65 -0.75 4.13 4.06 3iv9A1 VAL 1022 HB -0.11 -0.03 0.09 -0.04 2.12 2.03 3iv9A1 VAL 1022 HG13 -0.17 -0.04 -0.04 -0.04 0.97 0.68 3iv9A1 VAL 1022 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 3iv9A1 ILE 1023 H -0.21 0.84 0.42 -0.55 8.25 8.74 3iv9A1 ILE 1023 HA -0.22 0.14 0.81 -0.75 4.18 4.15 3iv9A1 ILE 1023 HB -0.19 -0.02 0.06 -0.04 1.89 1.70 3iv9A1 ILE 1023 HG12 -0.18 0.05 -0.36 -0.04 1.49 0.96 3iv9A1 ILE 1023 HG13 -0.26 -0.01 -0.23 -0.04 1.21 0.67 3iv9A1 ILE 1023 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3iv9A1 ILE 1023 HD13 -0.39 -0.01 -0.15 -0.04 0.88 0.29 3iv9A1 ASN 1024 H -0.18 0.26 0.12 -0.55 8.53 8.19 3iv9A1 ASN 1024 HA -0.09 0.04 0.26 -0.75 4.76 4.21 3iv9A1 ASN 1024 HB2 -0.13 0.39 -0.06 -0.04 2.88 3.04 3iv9A1 ASN 1024 HB3 -0.10 -0.04 -0.18 -0.04 2.79 2.43 3iv9A1 ASN 1024 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.95 3iv9A1 ASN 1024 HD22 -0.06 0.10 0.07 -0.04 7.74 7.81 3iv9A1 VAL 1025 H -0.14 0.22 0.07 -0.55 8.24 7.84 3iv9A1 VAL 1025 HA -0.21 0.27 0.94 -0.75 4.13 4.38 3iv9A1 VAL 1025 HB -0.24 0.01 0.04 -0.04 2.12 1.89 3iv9A1 VAL 1025 HG13 -0.34 -0.01 -0.39 -0.04 0.97 0.20 3iv9A1 VAL 1025 HG23 -0.12 -0.02 -0.22 -0.04 0.95 0.55 3iv9A1 SER 1026 H -0.20 0.52 0.12 -0.55 8.46 8.35 3iv9A1 SER 1026 HA -0.18 0.02 0.55 -0.75 4.49 4.13 3iv9A1 SER 1026 HB2 -0.17 0.03 0.02 -0.04 3.95 3.79 3iv9A1 SER 1026 HB3 -0.32 0.02 0.13 -0.04 3.93 3.71 3iv9A1 HIS 1027 H -0.24 0.13 0.22 -0.55 8.41 7.97 3iv9A1 HIS 1027 HA -0.10 0.12 0.81 -0.75 4.63 4.70 3iv9A1 HIS 1027 HB2 0.03 -0.08 0.07 -0.04 3.26 3.24 3iv9A1 HIS 1027 HB3 0.14 0.01 -0.02 -0.04 3.20 3.29 3iv9A1 HIS 1027 HD2 -0.10 -0.09 0.04 -0.04 6.97 6.77 3iv9A1 HIS 1027 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.56 3iv9A1 HIS 1028 H 0.14 0.54 0.32 -0.55 8.41 8.87 3iv9A1 HIS 1028 HA 0.06 0.03 0.82 -0.75 4.63 4.78 3iv9A1 HIS 1028 HB2 0.01 0.06 -0.04 -0.04 3.26 3.26 3iv9A1 HIS 1028 HB3 0.03 0.01 0.04 -0.04 3.20 3.23 3iv9A1 HIS 1028 HD2 -0.11 0.02 -0.39 -0.04 6.97 6.45 3iv9A1 HIS 1028 HE1 -0.56 -0.03 -0.13 -0.04 7.75 6.99 3iv9A1 LEU 1029 H 0.09 0.05 0.15 -0.55 8.37 8.12 3iv9A1 LEU 1029 HA 0.02 0.11 0.56 -0.75 4.35 4.28 3iv9A1 LEU 1029 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 3iv9A1 LEU 1029 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.64 3iv9A1 LEU 1029 HG -0.23 -0.08 -0.01 -0.04 1.64 1.29 3iv9A1 LEU 1029 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 3iv9A1 LEU 1029 HD23 -0.55 0.01 -0.11 -0.04 0.89 0.21 3iv9A1 ARG 1030 H 0.01 0.17 0.10 -0.55 8.46 8.19 3iv9A1 ARG 1030 HA -0.01 0.21 0.82 -0.75 4.34 4.60 3iv9A1 ARG 1030 HB2 0.01 0.00 -0.16 -0.04 1.90 1.70 3iv9A1 ARG 1030 HB3 0.00 -0.13 0.01 -0.04 1.80 1.65 3iv9A1 ARG 1030 HG2 -0.05 0.21 -0.32 -0.04 1.67 1.47 3iv9A1 ARG 1030 HG3 -0.07 0.16 -0.18 -0.04 1.67 1.54 3iv9A1 ARG 1030 HD2 -0.01 -0.17 -0.17 -0.04 3.22 2.83 3iv9A1 ARG 1030 HD3 -0.04 0.13 -0.33 -0.04 3.22 2.93 3iv9A1 GLN 1031 H -0.11 0.37 0.08 -0.55 8.47 8.27 3iv9A1 GLN 1031 HA -0.01 0.32 0.44 -0.75 4.36 4.36 3iv9A1 GLN 1031 HB2 -0.12 -0.10 0.06 -0.04 2.15 1.95 3iv9A1 GLN 1031 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.92 3iv9A1 GLN 1031 HG2 -0.00 0.18 0.06 -0.04 2.40 2.60 3iv9A1 GLN 1031 HG3 -0.27 0.12 0.05 -0.04 2.39 2.25 3iv9A1 GLN 1031 HE21 0.10 -0.08 0.04 -0.04 6.97 6.99 3iv9A1 GLN 1031 HE22 0.10 0.63 0.13 -0.04 7.69 8.52 3iv9A1 GLN 1032 H -0.00 0.24 0.19 -0.55 8.47 8.35 3iv9A1 GLN 1032 HA -0.01 0.23 1.01 -0.75 4.36 4.83 3iv9A1 GLN 1032 HB2 0.01 0.05 0.14 -0.04 2.15 2.32 3iv9A1 GLN 1032 HB3 0.02 0.08 0.40 -0.04 2.02 2.48 3iv9A1 GLN 1032 HG2 0.02 0.20 0.11 -0.04 2.40 2.69 3iv9A1 GLN 1032 HG3 0.01 0.06 -0.04 -0.04 2.39 2.37 3iv9A1 GLN 1032 HE21 0.05 -0.28 0.11 -0.04 6.97 6.81 3iv9A1 GLN 1032 HE22 0.03 0.74 0.37 -0.04 7.69 8.78 3iv9A1 THR 1033 H -0.01 0.10 -0.06 -0.55 8.28 7.76 3iv9A1 THR 1033 HA 0.00 0.11 0.95 -0.75 4.39 4.71 3iv9A1 THR 1033 HB -0.00 0.11 0.06 -0.04 4.32 4.45 3iv9A1 THR 1033 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 3iv9A1 GLU 1034 H 0.00 0.48 0.13 -0.55 8.60 8.66 3iv9A1 GLU 1034 HA -0.00 -0.03 0.37 -0.75 4.29 3.87 3iv9A1 GLU 1034 HB2 0.00 0.15 0.08 -0.04 2.09 2.28 3iv9A1 GLU 1034 HB3 0.00 -0.03 0.09 -0.04 1.99 2.02 3iv9A1 GLU 1034 HG2 0.01 0.06 -0.23 -0.04 2.34 2.13 3iv9A1 GLU 1034 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 3iv9A1 LYS 1035 H -0.00 0.12 0.19 -0.55 8.42 8.18 3iv9A1 LYS 1035 HA 0.02 0.13 0.81 -0.75 4.32 4.52 3iv9A1 LYS 1035 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 3iv9A1 LYS 1035 HB3 0.03 0.24 -0.07 -0.04 1.79 1.95 3iv9A1 LYS 1035 HG2 -0.04 0.14 -0.26 -0.04 1.46 1.25 3iv9A1 LYS 1035 HG3 -0.10 -0.07 -0.40 -0.04 1.46 0.85 3iv9A1 LYS 1035 HD2 0.01 -0.08 -0.32 -0.04 1.69 1.26 3iv9A1 LYS 1035 HD3 -0.02 0.03 -0.12 -0.04 1.68 1.52 3iv9A1 LYS 1035 HE2 -0.06 -0.03 -0.14 -0.04 2.99 2.73 3iv9A1 LYS 1035 HE3 -0.17 0.03 -0.21 -0.04 2.99 2.61 3iv9A1 THR 1036 H 0.12 0.20 0.08 -0.55 8.28 8.13 3iv9A1 THR 1036 HA 0.06 0.18 0.95 -0.75 4.39 4.82 3iv9A1 THR 1036 HB 0.10 -0.00 0.17 -0.04 4.32 4.55 3iv9A1 THR 1036 HG23 0.06 0.00 -0.06 -0.04 1.22 1.18 3iv9A1 GLY 1037 H 0.04 0.23 0.02 -0.55 8.43 8.18 3iv9A1 GLY 1037 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 3iv9A1 GLY 1037 HA3 -0.04 0.15 0.65 -0.51 4.01 4.26 3iv9A1 PHE 1038 H 0.30 0.01 -0.60 -0.55 8.34 7.50 3iv9A1 PHE 1038 HA 0.03 0.21 0.86 -0.75 4.62 4.97 3iv9A1 PHE 1038 HB2 -0.01 -0.05 -0.09 -0.04 3.15 2.97 3iv9A1 PHE 1038 HB3 0.05 0.02 0.05 -0.04 3.06 3.15 3iv9A1 PHE 1038 HD2 0.16 0.06 -0.08 -0.04 7.28 7.37 3iv9A1 PHE 1038 HE2 0.07 0.02 -0.00 -0.04 7.38 7.42 3iv9A1 PHE 1038 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 3iv9A1 ALA 1039 H -0.26 0.12 0.09 -0.55 8.40 7.79 3iv9A1 ALA 1039 HA -0.15 0.25 0.78 -0.75 4.34 4.46 3iv9A1 ALA 1039 HB3 -0.15 0.01 -0.29 -0.04 1.41 0.95 3iv9A1 ASN 1040 H -0.17 0.55 0.19 -0.55 8.53 8.55 3iv9A1 ASN 1040 HA -0.22 -0.02 0.45 -0.75 4.76 4.22 3iv9A1 ASN 1040 HB2 -0.09 0.09 0.14 -0.04 2.88 2.97 3iv9A1 ASN 1040 HB3 -0.09 0.27 0.06 -0.04 2.79 2.98 3iv9A1 ASN 1040 HD21 -0.03 0.20 -0.10 -0.04 7.03 7.05 3iv9A1 ASN 1040 HD22 -0.05 0.24 -0.25 -0.04 7.74 7.64 3iv9A1 TYR 1041 H -0.53 0.35 0.29 -0.55 8.29 7.85 3iv9A1 TYR 1041 HA -0.24 -0.06 0.31 -0.75 4.56 3.82 3iv9A1 TYR 1041 HB2 -0.92 -0.05 0.07 -0.04 3.06 2.11 3iv9A1 TYR 1041 HB3 -0.52 -0.03 -0.04 -0.04 2.98 2.35 3iv9A1 TYR 1041 HD2 -0.10 -0.07 0.02 -0.04 7.15 6.96 3iv9A1 TYR 1041 HE2 0.27 -0.01 0.01 -0.04 6.85 7.07 3iv9A1 CYS 1042 H -0.21 0.18 0.18 -0.55 8.50 8.10 3iv9A1 CYS 1042 HA 0.04 0.22 0.78 -0.75 4.58 4.86 3iv9A1 CYS 1042 HB2 -0.04 0.14 0.02 -0.04 2.97 3.05 3iv9A1 CYS 1042 HB3 -0.06 -0.06 0.15 -0.04 2.97 2.96 3iv9A1 LEU 1043 H 0.11 0.30 0.09 -0.55 8.37 8.33 3iv9A1 LEU 1043 HA -0.03 0.03 0.27 -0.75 4.35 3.87 3iv9A1 LEU 1043 HB2 -0.72 0.03 -0.05 -0.04 1.64 0.86 3iv9A1 LEU 1043 HB3 -0.65 0.04 -0.00 -0.04 1.64 0.99 3iv9A1 LEU 1043 HG -0.17 0.09 0.01 -0.04 1.64 1.53 3iv9A1 LEU 1043 HD13 -0.50 -0.02 -0.16 -0.04 0.93 0.21 3iv9A1 LEU 1043 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 3iv9A1 ALA 1044 H -0.02 0.01 -0.96 -0.55 8.40 6.88 3iv9A1 ALA 1044 HA 0.11 0.11 0.29 -0.75 4.34 4.10 3iv9A1 ALA 1044 HB3 0.06 0.03 -0.28 -0.04 1.41 1.17 3iv9A1 ASP 1045 H -0.17 0.60 0.04 -0.55 8.40 8.33 3iv9A1 ASP 1045 HA 0.06 0.08 0.37 -0.75 4.63 4.39 3iv9A1 ASP 1045 HB2 -0.65 -0.04 0.10 -0.04 2.71 2.08 3iv9A1 ASP 1045 HB3 0.15 0.08 0.05 -0.04 2.70 2.94 3iv9A1 PHE 1046 H -0.44 0.11 -0.34 -0.55 8.34 7.12 3iv9A1 PHE 1046 HA 0.05 0.07 0.28 -0.75 4.62 4.26 3iv9A1 PHE 1046 HB2 0.22 0.11 -0.01 -0.04 3.15 3.43 3iv9A1 PHE 1046 HB3 0.01 -0.08 0.14 -0.04 3.06 3.08 3iv9A1 PHE 1046 HD2 -0.59 0.05 -0.10 -0.04 7.28 6.61 3iv9A1 PHE 1046 HE2 -0.81 0.05 -0.12 -0.04 7.38 6.45 3iv9A1 PHE 1046 HZ -0.45 0.02 -0.04 -0.04 7.32 6.81 3iv9A1 VAL 1047 H 0.25 0.41 -0.97 -0.55 8.24 7.38 3iv9A1 VAL 1047 HA 0.39 0.10 0.91 -0.75 4.13 4.77 3iv9A1 VAL 1047 HB 0.05 0.08 -0.07 -0.04 2.12 2.14 3iv9A1 VAL 1047 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 3iv9A1 VAL 1047 HG23 0.16 -0.00 -0.20 -0.04 0.95 0.86 3iv9A1 ALA 1048 H 0.05 0.10 0.13 -0.55 8.40 8.13 3iv9A1 ALA 1048 HA -2.15 0.09 0.42 -0.75 4.34 1.94 3iv9A1 ALA 1048 HB3 0.02 -0.00 0.14 -0.04 1.41 1.52 3iv9A1 PRO 1049 HA -0.21 0.05 0.53 -0.51 4.44 4.30 3iv9A1 PRO 1049 HB2 -0.21 -0.02 -0.00 -0.04 2.28 2.00 3iv9A1 PRO 1049 HB3 -0.15 -0.02 0.08 -0.04 2.02 1.89 3iv9A1 PRO 1049 HG2 -0.39 0.01 0.11 -0.04 2.03 1.72 3iv9A1 PRO 1049 HG3 -0.35 0.11 0.14 -0.04 2.03 1.89 3iv9A1 PRO 1049 HD2 -1.22 0.02 0.20 -0.04 3.68 2.64 3iv9A1 PRO 1049 HD3 -2.31 0.27 0.26 -0.04 3.65 1.83 3iv9A1 LYS 1050 H -0.07 0.57 0.28 -0.55 8.42 8.64 3iv9A1 LYS 1050 HA -0.01 0.11 0.33 -0.75 4.32 4.00 3iv9A1 LYS 1050 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 3iv9A1 LYS 1050 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 3iv9A1 LYS 1050 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3iv9A1 LYS 1050 HG3 0.10 0.04 0.05 -0.04 1.46 1.61 3iv9A1 LYS 1050 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.76 3iv9A1 LYS 1050 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.61 3iv9A1 LYS 1050 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3iv9A1 LYS 1050 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 3iv9A1 LEU 1051 H -0.05 0.05 -0.50 -0.55 8.37 7.32 3iv9A1 LEU 1051 HA -0.02 0.13 0.61 -0.75 4.35 4.31 3iv9A1 LEU 1051 HB2 -0.03 -0.00 0.11 -0.04 1.64 1.68 3iv9A1 LEU 1051 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 3iv9A1 LEU 1051 HG -0.01 -0.05 -0.01 -0.04 1.64 1.52 3iv9A1 LEU 1051 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3iv9A1 LEU 1051 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3iv9A1 SER 1052 H -0.03 0.14 -0.36 -0.55 8.46 7.67 3iv9A1 SER 1052 HA 0.02 0.10 0.64 -0.75 4.49 4.50 3iv9A1 SER 1052 HB2 0.09 -0.04 0.11 -0.04 3.95 4.07 3iv9A1 SER 1052 HB3 -0.04 -0.01 -0.17 -0.04 3.93 3.67 3iv9A1 GLY 1053 H -0.01 0.15 0.09 -0.55 8.43 8.12 3iv9A1 GLY 1053 HA2 -0.01 0.04 0.38 -0.51 4.01 3.92 3iv9A1 GLY 1053 HA3 0.01 0.07 0.39 -0.51 4.01 3.98 3iv9A1 LYS 1054 H 0.06 0.25 -0.96 -0.55 8.42 7.21 3iv9A1 LYS 1054 HA 0.09 0.02 0.37 -0.75 4.32 4.04 3iv9A1 LYS 1054 HB2 0.17 -0.12 0.07 -0.04 1.87 1.95 3iv9A1 LYS 1054 HB3 0.26 -0.01 -0.01 -0.04 1.79 1.99 3iv9A1 LYS 1054 HG2 0.17 0.08 0.07 -0.04 1.46 1.74 3iv9A1 LYS 1054 HG3 0.38 0.09 0.07 -0.04 1.46 1.96 3iv9A1 LYS 1054 HD2 0.11 -0.08 0.10 -0.04 1.69 1.78 3iv9A1 LYS 1054 HD3 0.09 -0.10 0.06 -0.04 1.68 1.69 3iv9A1 LYS 1054 HE2 0.10 -0.15 0.14 -0.04 2.99 3.03 3iv9A1 LYS 1054 HE3 0.14 0.56 0.23 -0.04 2.99 3.88 3iv9A1 ALA 1055 H 0.05 0.12 0.27 -0.55 8.40 8.30 3iv9A1 ALA 1055 HA -0.05 0.03 0.48 -0.75 4.34 4.04 3iv9A1 ALA 1055 HB3 -0.01 -0.01 0.19 -0.04 1.41 1.54 3iv9A1 ASP 1056 H -0.03 0.28 0.40 -0.55 8.40 8.49 3iv9A1 ASP 1056 HA 0.28 0.12 0.61 -0.75 4.63 4.89 3iv9A1 ASP 1056 HB2 0.13 0.07 0.24 -0.04 2.71 3.11 3iv9A1 ASP 1056 HB3 0.08 0.13 0.12 -0.04 2.70 3.00 3iv9A1 TYR 1057 H 0.45 0.19 0.26 -0.55 8.29 8.63 3iv9A1 TYR 1057 HA -0.01 0.09 0.97 -0.75 4.56 4.86 3iv9A1 TYR 1057 HB2 -0.44 0.01 -0.01 -0.04 3.06 2.58 3iv9A1 TYR 1057 HB3 -0.48 0.05 0.09 -0.04 2.98 2.60 3iv9A1 TYR 1057 HD2 -0.02 0.00 -0.26 -0.04 7.15 6.83 3iv9A1 TYR 1057 HE2 0.01 0.06 -0.05 -0.04 6.85 6.83 3iv9A1 ILE 1058 H 0.01 0.67 0.35 -0.55 8.25 8.73 3iv9A1 ILE 1058 HA 0.30 0.20 0.88 -0.75 4.18 4.80 3iv9A1 ILE 1058 HB -0.03 -0.02 -0.21 -0.04 1.89 1.60 3iv9A1 ILE 1058 HG12 0.22 0.06 0.01 -0.04 1.49 1.75 3iv9A1 ILE 1058 HG13 -0.35 0.16 0.22 -0.04 1.21 1.20 3iv9A1 ILE 1058 HG23 0.14 0.00 -0.20 -0.04 0.93 0.84 3iv9A1 ILE 1058 HD13 -0.23 -0.03 -0.09 -0.04 0.88 0.49 3iv9A1 GLY 1059 H 0.42 0.38 0.35 -0.55 8.43 9.03 3iv9A1 GLY 1059 HA2 -0.04 0.23 1.14 -0.51 4.01 4.83 3iv9A1 GLY 1059 HA3 0.35 0.02 0.40 -0.51 4.01 4.27 3iv9A1 ALA 1060 H 0.05 0.60 0.40 -0.55 8.40 8.91 3iv9A1 ALA 1060 HA -0.09 0.20 0.92 -0.75 4.34 4.61 3iv9A1 ALA 1060 HB3 -0.16 -0.01 -0.05 -0.04 1.41 1.15 3iv9A1 PHE 1061 H -0.41 0.56 0.40 -0.55 8.34 8.34 3iv9A1 PHE 1061 HA -0.19 0.33 0.79 -0.75 4.62 4.79 3iv9A1 PHE 1061 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 3iv9A1 PHE 1061 HB3 -0.05 0.04 -0.25 -0.04 3.06 2.76 3iv9A1 PHE 1061 HD2 -0.50 0.00 -0.27 -0.04 7.28 6.48 3iv9A1 PHE 1061 HE2 -0.19 0.07 -0.24 -0.04 7.38 6.98 3iv9A1 PHE 1061 HZ -0.04 0.03 -0.18 -0.04 7.32 7.09 3iv9A1 ALA 1062 H -0.14 0.42 0.24 -0.55 8.40 8.37 3iv9A1 ALA 1062 HA -0.53 0.18 0.89 -0.75 4.34 4.12 3iv9A1 ALA 1062 HB3 -0.68 0.00 -0.02 -0.04 1.41 0.67 3iv9A1 VAL 1063 H -0.18 0.78 0.41 -0.55 8.24 8.70 3iv9A1 VAL 1063 HA -0.33 0.25 1.27 -0.75 4.13 4.57 3iv9A1 VAL 1063 HB -0.54 0.04 0.04 -0.04 2.12 1.62 3iv9A1 VAL 1063 HG13 -0.35 -0.02 -0.22 -0.04 0.97 0.34 3iv9A1 VAL 1063 HG23 0.10 -0.03 -0.12 -0.04 0.95 0.86 3iv9A1 THR 1064 H -0.26 0.81 0.48 -0.55 8.28 8.75 3iv9A1 THR 1064 HA -0.10 0.18 1.03 -0.75 4.39 4.75 3iv9A1 THR 1064 HB -0.13 0.09 -0.09 -0.04 4.32 4.15 3iv9A1 THR 1064 HG23 -0.13 -0.00 0.06 -0.04 1.22 1.10 3iv9A1 GLY 1065 H -0.08 0.57 0.25 -0.55 8.43 8.63 3iv9A1 GLY 1065 HA2 0.02 0.09 0.37 -0.51 4.01 3.99 3iv9A1 GLY 1065 HA3 -0.04 0.11 0.41 -0.51 4.01 3.98 3iv9A1 GLY 1066 H -0.10 0.01 -0.76 -0.55 8.43 7.04 3iv9A1 GLY 1066 HA2 -0.05 0.34 0.22 -0.51 4.01 4.01 3iv9A1 GLY 1066 HA3 -0.05 0.10 0.69 -0.51 4.01 4.24 3iv9A1 LEU 1067 H -0.07 0.31 0.18 -0.55 8.37 8.24 3iv9A1 LEU 1067 HA -0.49 0.11 0.61 -0.75 4.35 3.82 3iv9A1 LEU 1067 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3iv9A1 LEU 1067 HB3 0.04 0.02 0.09 -0.04 1.64 1.74 3iv9A1 LEU 1067 HG -0.05 -0.05 0.08 -0.04 1.64 1.57 3iv9A1 LEU 1067 HD13 0.11 0.10 0.07 -0.04 0.93 1.18 3iv9A1 LEU 1067 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 3iv9A1 GLU 1068 H -0.05 0.09 -0.11 -0.55 8.60 7.98 3iv9A1 GLU 1068 HA 0.02 0.10 0.42 -0.75 4.29 4.07 3iv9A1 GLU 1068 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 3iv9A1 GLU 1068 HB3 0.00 0.03 0.20 -0.04 1.99 2.18 3iv9A1 GLU 1068 HG2 0.01 0.32 0.04 -0.04 2.34 2.67 3iv9A1 GLU 1068 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3iv9A1 GLU 1069 H -0.12 0.23 -0.75 -0.55 8.60 7.41 3iv9A1 GLU 1069 HA -0.02 0.07 0.25 -0.75 4.29 3.84 3iv9A1 GLU 1069 HB2 -0.12 0.15 0.02 -0.04 2.09 2.09 3iv9A1 GLU 1069 HB3 -0.18 -0.08 0.09 -0.04 1.99 1.78 3iv9A1 GLU 1069 HG2 -0.03 0.00 -0.25 -0.04 2.34 2.02 3iv9A1 GLU 1069 HG3 -0.03 0.05 -0.06 -0.04 2.34 2.26 3iv9A1 ASP 1070 H -0.02 0.20 -0.08 -0.55 8.40 7.95 3iv9A1 ASP 1070 HA 0.07 0.01 0.34 -0.75 4.63 4.30 3iv9A1 ASP 1070 HB2 0.25 0.05 0.12 -0.04 2.71 3.09 3iv9A1 ASP 1070 HB3 0.18 0.06 -0.01 -0.04 2.70 2.89 3iv9A1 ALA 1071 H 0.08 0.16 -0.15 -0.55 8.40 7.94 3iv9A1 ALA 1071 HA 0.03 0.04 0.37 -0.75 4.34 4.03 3iv9A1 ALA 1071 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3iv9A1 LEU 1072 H 0.01 0.61 -0.10 -0.55 8.37 8.33 3iv9A1 LEU 1072 HA -0.13 0.00 0.38 -0.75 4.35 3.85 3iv9A1 LEU 1072 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 3iv9A1 LEU 1072 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.56 3iv9A1 LEU 1072 HG -0.00 0.18 0.09 -0.04 1.64 1.87 3iv9A1 LEU 1072 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 3iv9A1 LEU 1072 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.80 3iv9A1 ALA 1073 H 0.05 0.66 -0.09 -0.55 8.40 8.48 3iv9A1 ALA 1073 HA 0.20 -0.03 0.44 -0.75 4.34 4.19 3iv9A1 ALA 1073 HB3 0.07 0.01 0.08 -0.04 1.41 1.52 3iv9A1 ASP 1074 H 0.04 0.64 -0.04 -0.55 8.40 8.49 3iv9A1 ASP 1074 HA 0.04 -0.01 0.41 -0.75 4.63 4.32 3iv9A1 ASP 1074 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 3iv9A1 ASP 1074 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 3iv9A1 ALA 1075 H -0.07 0.55 -0.23 -0.55 8.40 8.11 3iv9A1 ALA 1075 HA -0.10 0.01 0.39 -0.75 4.34 3.88 3iv9A1 ALA 1075 HB3 -0.34 0.06 0.12 -0.04 1.41 1.21 3iv9A1 PHE 1076 H -0.20 0.47 -0.05 -0.55 8.34 8.00 3iv9A1 PHE 1076 HA 0.03 0.03 0.36 -0.75 4.62 4.29 3iv9A1 PHE 1076 HB2 0.05 0.09 0.03 -0.04 3.15 3.28 3iv9A1 PHE 1076 HB3 0.07 0.00 0.04 -0.04 3.06 3.14 3iv9A1 PHE 1076 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 3iv9A1 PHE 1076 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.32 3iv9A1 PHE 1076 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 3iv9A1 GLU 1077 H 0.11 0.34 -0.50 -0.55 8.60 8.01 3iv9A1 GLU 1077 HA 0.12 -0.10 0.30 -0.75 4.29 3.85 3iv9A1 GLU 1077 HB2 0.08 0.00 0.07 -0.04 2.09 2.20 3iv9A1 GLU 1077 HB3 0.04 0.26 0.25 -0.04 1.99 2.50 3iv9A1 GLU 1077 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.25 3iv9A1 GLU 1077 HG3 0.05 0.06 -0.22 -0.04 2.34 2.18 3iv9A1 ALA 1078 H -0.01 0.60 -0.14 -0.55 8.40 8.30 3iv9A1 ALA 1078 HA -0.14 0.03 0.44 -0.75 4.34 3.91 3iv9A1 ALA 1078 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 3iv9A1 GLN 1079 H -0.02 0.32 -0.07 -0.55 8.47 8.16 3iv9A1 GLN 1079 HA -0.05 0.06 0.36 -0.75 4.36 3.98 3iv9A1 GLN 1079 HB2 0.12 -0.02 0.02 -0.04 2.15 2.23 3iv9A1 GLN 1079 HB3 0.07 -0.03 0.13 -0.04 2.02 2.14 3iv9A1 GLN 1079 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 3iv9A1 GLN 1079 HG3 -0.01 0.12 0.09 -0.04 2.39 2.55 3iv9A1 GLN 1079 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 3iv9A1 GLN 1079 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 3iv9A1 HIS 1080 H -0.17 0.27 -1.47 -0.55 8.41 6.50 3iv9A1 HIS 1080 HA 0.08 0.05 0.27 -0.75 4.63 4.28 3iv9A1 HIS 1080 HB2 0.07 0.06 -0.08 -0.04 3.26 3.27 3iv9A1 HIS 1080 HB3 0.07 -0.13 0.06 -0.04 3.20 3.16 3iv9A1 HIS 1080 HD2 0.06 -0.05 0.00 -0.04 6.97 6.94 3iv9A1 HIS 1080 HE1 0.04 -0.07 0.05 -0.04 7.75 7.73 3iv9A1 ASP 1081 H 0.18 0.41 -0.18 -0.55 8.40 8.26 3iv9A1 ASP 1081 HA 0.15 0.13 0.80 -0.75 4.63 4.95 3iv9A1 ASP 1081 HB2 0.16 0.24 -0.16 -0.04 2.71 2.91 3iv9A1 ASP 1081 HB3 0.24 0.04 0.05 -0.04 2.70 3.00 3iv9A1 ASP 1082 H 0.13 0.31 -0.01 -0.55 8.40 8.28 3iv9A1 ASP 1082 HA 0.10 0.08 0.40 -0.75 4.63 4.46 3iv9A1 ASP 1082 HB2 0.11 0.09 0.01 -0.04 2.71 2.88 3iv9A1 ASP 1082 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 3iv9A1 TYR 1083 H 0.23 0.13 -0.33 -0.55 8.29 7.77 3iv9A1 TYR 1083 HA 0.27 0.12 0.34 -0.75 4.56 4.53 3iv9A1 TYR 1083 HB2 0.07 0.10 -0.00 -0.04 3.06 3.19 3iv9A1 TYR 1083 HB3 0.00 -0.09 0.09 -0.04 2.98 2.95 3iv9A1 TYR 1083 HD2 0.07 -0.02 -0.07 -0.04 7.15 7.09 3iv9A1 TYR 1083 HE2 -0.25 0.02 -0.03 -0.04 6.85 6.55 3iv9A1 ASN 1084 H -0.03 0.20 -0.06 -0.55 8.53 8.10 3iv9A1 ASN 1084 HA -0.38 0.05 0.39 -0.75 4.76 4.08 3iv9A1 ASN 1084 HB2 -1.53 0.09 0.03 -0.04 2.88 1.43 3iv9A1 ASN 1084 HB3 -1.78 0.02 0.03 -0.04 2.79 1.02 3iv9A1 ASN 1084 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 3iv9A1 ASN 1084 HD22 -0.20 0.05 0.01 -0.04 7.74 7.56 3iv9A1 LYS 1085 H -0.05 0.31 -0.48 -0.55 8.42 7.65 3iv9A1 LYS 1085 HA 0.22 0.07 0.41 -0.75 4.32 4.28 3iv9A1 LYS 1085 HB2 0.17 0.18 0.01 -0.04 1.87 2.19 3iv9A1 LYS 1085 HB3 0.07 -0.01 0.06 -0.04 1.79 1.88 3iv9A1 LYS 1085 HG2 0.07 -0.11 -0.17 -0.04 1.46 1.21 3iv9A1 LYS 1085 HG3 0.15 0.17 0.08 -0.04 1.46 1.82 3iv9A1 LYS 1085 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 3iv9A1 LYS 1085 HD3 0.11 0.05 -0.11 -0.04 1.68 1.69 3iv9A1 LYS 1085 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 3iv9A1 LYS 1085 HE3 0.03 -0.08 -0.11 -0.04 2.99 2.79 3iv9A1 ILE 1086 H 0.00 0.62 -0.15 -0.55 8.25 8.18 3iv9A1 ILE 1086 HA -0.09 -0.04 0.44 -0.75 4.18 3.74 3iv9A1 ILE 1086 HB -0.21 0.17 0.09 -0.04 1.89 1.89 3iv9A1 ILE 1086 HG12 -0.11 -0.13 -0.02 -0.04 1.49 1.19 3iv9A1 ILE 1086 HG13 -0.03 0.24 0.13 -0.04 1.21 1.51 3iv9A1 ILE 1086 HG23 -0.61 -0.04 -0.04 -0.04 0.93 0.20 3iv9A1 ILE 1086 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 3iv9A1 MET 1087 H -0.01 0.36 -0.40 -0.55 8.47 7.88 3iv9A1 MET 1087 HA 0.41 0.03 0.43 -0.75 4.52 4.64 3iv9A1 MET 1087 HB2 -0.22 0.15 -0.00 -0.04 2.15 2.03 3iv9A1 MET 1087 HB3 -0.15 0.01 0.18 -0.04 2.03 2.04 3iv9A1 MET 1087 HG2 -0.12 0.03 -0.11 -0.04 2.63 2.38 3iv9A1 MET 1087 HG3 0.06 -0.04 -0.18 -0.04 2.56 2.35 3iv9A1 MET 1087 HE3 -0.26 0.01 -0.16 -0.04 2.10 1.65 3iv9A1 VAL 1088 H -0.00 0.89 0.03 -0.55 8.24 8.61 3iv9A1 VAL 1088 HA 0.06 0.00 0.36 -0.75 4.13 3.80 3iv9A1 VAL 1088 HB 0.21 0.04 0.07 -0.04 2.12 2.41 3iv9A1 VAL 1088 HG13 0.18 0.07 0.01 -0.04 0.97 1.19 3iv9A1 VAL 1088 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.89 3iv9A1 LYS 1089 H 0.03 0.47 -0.32 -0.55 8.42 8.05 3iv9A1 LYS 1089 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 3iv9A1 LYS 1089 HB2 -0.03 0.11 0.12 -0.04 1.87 2.03 3iv9A1 LYS 1089 HB3 -0.04 -0.12 -0.03 -0.04 1.79 1.57 3iv9A1 LYS 1089 HG2 0.00 -0.10 0.01 -0.04 1.46 1.33 3iv9A1 LYS 1089 HG3 0.03 0.24 0.07 -0.04 1.46 1.76 3iv9A1 LYS 1089 HD2 -0.02 0.04 -0.11 -0.04 1.69 1.56 3iv9A1 LYS 1089 HD3 -0.03 -0.14 -0.03 -0.04 1.68 1.44 3iv9A1 LYS 1089 HE2 0.04 0.07 -0.07 -0.04 2.99 2.98 3iv9A1 LYS 1089 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 3iv9A1 ALA 1090 H 0.03 0.51 -0.29 -0.55 8.40 8.11 3iv9A1 ALA 1090 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 3iv9A1 ALA 1090 HB3 0.22 0.05 0.14 -0.04 1.41 1.78 3iv9A1 LEU 1091 H 0.07 0.63 -0.08 -0.55 8.37 8.45 3iv9A1 LEU 1091 HA -0.17 -0.00 0.45 -0.75 4.35 3.88 3iv9A1 LEU 1091 HB2 -0.00 0.09 0.13 -0.04 1.64 1.81 3iv9A1 LEU 1091 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.49 3iv9A1 LEU 1091 HG 0.08 0.23 0.02 -0.04 1.64 1.94 3iv9A1 LEU 1091 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 3iv9A1 LEU 1091 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 3iv9A1 ALA 1092 H -0.02 0.71 -0.12 -0.55 8.40 8.42 3iv9A1 ALA 1092 HA -0.05 0.06 0.38 -0.75 4.34 3.98 3iv9A1 ALA 1092 HB3 -0.05 0.04 0.10 -0.04 1.41 1.47 3iv9A1 ASP 1093 H -0.04 0.42 -0.39 -0.55 8.40 7.84 3iv9A1 ASP 1093 HA -0.05 -0.03 0.39 -0.75 4.63 4.19 3iv9A1 ASP 1093 HB2 -0.03 0.26 0.15 -0.04 2.71 3.05 3iv9A1 ASP 1093 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 3iv9A1 ARG 1094 H -0.10 0.42 -0.16 -0.55 8.46 8.07 3iv9A1 ARG 1094 HA -0.16 0.00 0.42 -0.75 4.34 3.85 3iv9A1 ARG 1094 HB2 -0.34 0.10 0.25 -0.04 1.90 1.87 3iv9A1 ARG 1094 HB3 -0.54 -0.08 -0.02 -0.04 1.80 1.12 3iv9A1 ARG 1094 HG2 -0.14 0.39 0.07 -0.04 1.67 1.95 3iv9A1 ARG 1094 HG3 -0.65 -0.06 -0.05 -0.04 1.67 0.87 3iv9A1 ARG 1094 HD2 -0.09 -0.09 -0.08 -0.04 3.22 2.93 3iv9A1 ARG 1094 HD3 -0.41 -0.05 -0.10 -0.04 3.22 2.62 3iv9A1 LEU 1095 H -0.13 0.84 0.09 -0.55 8.37 8.62 3iv9A1 LEU 1095 HA -0.07 -0.01 0.30 -0.75 4.35 3.81 3iv9A1 LEU 1095 HB2 -0.04 0.06 0.11 -0.04 1.64 1.74 3iv9A1 LEU 1095 HB3 -0.00 0.02 0.04 -0.04 1.64 1.65 3iv9A1 LEU 1095 HG -0.11 0.04 0.02 -0.04 1.64 1.55 3iv9A1 LEU 1095 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 3iv9A1 LEU 1095 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.74 3iv9A1 ALA 1096 H -0.03 0.40 -0.65 -0.55 8.40 7.57 3iv9A1 ALA 1096 HA 0.05 0.01 0.16 -0.75 4.34 3.80 3iv9A1 ALA 1096 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 3iv9A1 GLU 1097 H 0.00 0.68 0.05 -0.55 8.60 8.78 3iv9A1 GLU 1097 HA 0.09 0.02 0.38 -0.75 4.29 4.03 3iv9A1 GLU 1097 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 3iv9A1 GLU 1097 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 3iv9A1 GLU 1097 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 3iv9A1 GLU 1097 HG3 0.05 0.02 -0.15 -0.04 2.34 2.21 3iv9A1 ALA 1098 H 0.01 0.54 -0.50 -0.55 8.40 7.91 3iv9A1 ALA 1098 HA 0.06 0.09 0.30 -0.75 4.34 4.04 3iv9A1 ALA 1098 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.31 3iv9A1 PHE 1099 H 0.20 0.55 -0.23 -0.55 8.34 8.30 3iv9A1 PHE 1099 HA 0.06 -0.01 0.32 -0.75 4.62 4.23 3iv9A1 PHE 1099 HB2 0.01 0.17 0.08 -0.04 3.15 3.37 3iv9A1 PHE 1099 HB3 0.05 0.06 -0.06 -0.04 3.06 3.06 3iv9A1 PHE 1099 HD2 0.04 -0.02 -0.11 -0.04 7.28 7.14 3iv9A1 PHE 1099 HE2 0.05 0.05 -0.24 -0.04 7.38 7.20 3iv9A1 PHE 1099 HZ 0.08 -0.01 -0.60 -0.04 7.32 6.75 3iv9A1 ALA 1100 H 0.20 0.27 -0.55 -0.55 8.40 7.77 3iv9A1 ALA 1100 HA 0.14 0.03 0.30 -0.75 4.34 4.06 3iv9A1 ALA 1100 HB3 0.20 0.06 0.00 -0.04 1.41 1.64 3iv9A1 GLU 1101 H 0.09 0.36 -0.27 -0.55 8.60 8.23 3iv9A1 GLU 1101 HA 0.09 0.08 0.45 -0.75 4.29 4.16 3iv9A1 GLU 1101 HB2 0.12 0.11 0.16 -0.04 2.09 2.43 3iv9A1 GLU 1101 HB3 0.18 -0.02 -0.08 -0.04 1.99 2.02 3iv9A1 GLU 1101 HG2 0.13 -0.01 -0.04 -0.04 2.34 2.38 3iv9A1 GLU 1101 HG3 0.15 0.01 -0.03 -0.04 2.34 2.43 3iv9A1 TYR 1102 H -0.15 0.64 0.00 -0.55 8.29 8.24 3iv9A1 TYR 1102 HA -0.84 0.01 0.30 -0.75 4.56 3.28 3iv9A1 TYR 1102 HB2 -1.31 0.01 0.01 -0.04 3.06 1.73 3iv9A1 TYR 1102 HB3 -0.52 0.03 0.05 -0.04 2.98 2.50 3iv9A1 TYR 1102 HD2 -0.71 0.01 -0.09 -0.04 7.15 6.31 3iv9A1 TYR 1102 HE2 -0.25 0.02 -0.09 -0.04 6.85 6.49 3iv9A1 LEU 1103 H -0.06 0.60 -0.41 -0.55 8.37 7.95 3iv9A1 LEU 1103 HA -0.41 -0.01 0.31 -0.75 4.35 3.48 3iv9A1 LEU 1103 HB2 0.33 0.03 -0.01 -0.04 1.64 1.95 3iv9A1 LEU 1103 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 3iv9A1 LEU 1103 HG 0.05 -0.00 -0.35 -0.04 1.64 1.30 3iv9A1 LEU 1103 HD13 0.18 -0.02 -0.14 -0.04 0.93 0.91 3iv9A1 LEU 1103 HD23 0.13 -0.00 -0.19 -0.04 0.89 0.79 3iv9A1 HIS 1104 H -0.06 0.52 -0.22 -0.55 8.41 8.10 3iv9A1 HIS 1104 HA -0.52 -0.02 0.25 -0.75 4.63 3.59 3iv9A1 HIS 1104 HB2 -0.13 0.14 0.11 -0.04 3.26 3.34 3iv9A1 HIS 1104 HB3 -0.19 0.05 0.06 -0.04 3.20 3.08 3iv9A1 HIS 1104 HD2 -0.59 -0.10 0.00 -0.04 6.97 6.24 3iv9A1 HIS 1104 HE1 -0.22 0.03 -0.30 -0.04 7.75 7.22 3iv9A1 GLU 1105 H -0.23 0.64 -0.45 -0.55 8.60 8.02 3iv9A1 GLU 1105 HA -0.34 0.02 0.34 -0.75 4.29 3.57 3iv9A1 GLU 1105 HB2 -0.07 -0.00 -0.01 -0.04 2.09 1.97 3iv9A1 GLU 1105 HB3 -0.22 0.19 0.15 -0.04 1.99 2.06 3iv9A1 GLU 1105 HG2 -0.14 -0.01 -0.28 -0.04 2.34 1.87 3iv9A1 GLU 1105 HG3 -0.09 -0.02 -0.09 -0.04 2.34 2.11 3iv9A1 ARG 1106 H -0.45 0.56 0.01 -0.55 8.46 8.02 3iv9A1 ARG 1106 HA -0.37 -0.04 0.35 -0.75 4.34 3.53 3iv9A1 ARG 1106 HB2 -0.63 0.17 0.10 -0.04 1.90 1.50 3iv9A1 ARG 1106 HB3 -0.77 -0.10 0.05 -0.04 1.80 0.94 3iv9A1 ARG 1106 HG2 -0.35 -0.05 0.05 -0.04 1.67 1.29 3iv9A1 ARG 1106 HG3 -0.60 0.10 0.09 -0.04 1.67 1.22 3iv9A1 ARG 1106 HD2 -0.41 -0.04 -0.03 -0.04 3.22 2.70 3iv9A1 ARG 1106 HD3 -1.07 0.03 -0.07 -0.04 3.22 2.06 3iv9A1 VAL 1107 H -0.36 0.38 -0.86 -0.55 8.24 6.85 3iv9A1 VAL 1107 HA -0.15 -0.09 0.44 -0.75 4.13 3.57 3iv9A1 VAL 1107 HB -0.36 0.23 0.07 -0.04 2.12 2.02 3iv9A1 VAL 1107 HG13 -0.17 -0.02 -0.22 -0.04 0.97 0.52 3iv9A1 VAL 1107 HG23 -0.20 0.08 -0.18 -0.04 0.95 0.61 3iv9A1 ARG 1108 H -0.41 0.67 0.06 -0.55 8.46 8.23 3iv9A1 ARG 1108 HA -0.96 -0.01 0.34 -0.75 4.34 2.96 3iv9A1 ARG 1108 HB2 -0.47 0.07 0.11 -0.04 1.90 1.57 3iv9A1 ARG 1108 HB3 -0.62 -0.06 0.00 -0.04 1.80 1.08 3iv9A1 ARG 1108 HG2 -0.41 0.00 -0.02 -0.04 1.67 1.21 3iv9A1 ARG 1108 HG3 -0.78 0.19 0.01 -0.04 1.67 1.05 3iv9A1 ARG 1108 HD2 -0.28 -0.01 -0.02 -0.04 3.22 2.86 3iv9A1 ARG 1108 HD3 -1.14 0.01 -0.16 -0.04 3.22 1.89 3iv9A1 LYS 1109 H -0.33 0.40 -0.42 -0.55 8.42 7.51 3iv9A1 LYS 1109 HA -0.23 0.07 0.19 -0.75 4.32 3.61 3iv9A1 LYS 1109 HB2 -0.24 -0.12 0.07 -0.04 1.87 1.53 3iv9A1 LYS 1109 HB3 -0.17 0.01 0.02 -0.04 1.79 1.60 3iv9A1 LYS 1109 HG2 -0.14 0.21 0.05 -0.04 1.46 1.54 3iv9A1 LYS 1109 HG3 -0.22 -0.06 -0.12 -0.04 1.46 1.03 3iv9A1 LYS 1109 HD2 -0.09 -0.03 -0.10 -0.04 1.69 1.43 3iv9A1 LYS 1109 HD3 -0.14 -0.12 -0.18 -0.04 1.68 1.19 3iv9A1 LYS 1109 HE2 -0.11 -0.06 -0.00 -0.04 2.99 2.78 3iv9A1 LYS 1109 HE3 -0.07 0.21 -0.01 -0.04 2.99 3.07 3iv9A1 VAL 1110 H -0.31 0.26 0.06 -0.55 8.24 7.71 3iv9A1 VAL 1110 HA -0.26 0.12 0.56 -0.75 4.13 3.79 3iv9A1 VAL 1110 HB -0.49 -0.04 0.27 -0.04 2.12 1.82 3iv9A1 VAL 1110 HG13 -0.18 0.01 -0.09 -0.04 0.97 0.66 3iv9A1 VAL 1110 HG23 -0.22 -0.02 0.04 -0.04 0.95 0.71 3iv9A1 TYR 1111 H -0.36 0.15 0.08 -0.55 8.29 7.61 3iv9A1 TYR 1111 HA -0.08 -0.00 0.21 -0.75 4.56 3.94 3iv9A1 TYR 1111 HB2 -0.08 -0.06 0.08 -0.04 3.06 2.96 3iv9A1 TYR 1111 HB3 -0.06 0.01 -0.12 -0.04 2.98 2.78 3iv9A1 TYR 1111 HD2 -0.09 -0.01 -0.09 -0.04 7.15 6.92 3iv9A1 TYR 1111 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.65 3iv9A1 TRP 1112 H 0.19 0.39 -0.05 -0.55 7.97 7.96 3iv9A1 TRP 1112 HA 0.00 -0.03 0.57 -0.75 4.62 4.41 3iv9A1 TRP 1112 HB2 -0.03 -0.11 -0.05 -0.04 3.23 3.00 3iv9A1 TRP 1112 HB3 -0.12 0.06 -0.04 -0.04 3.23 3.09 3iv9A1 TRP 1112 HD1 0.16 0.11 -0.29 -0.04 7.22 7.15 3iv9A1 TRP 1112 HE1 0.14 0.35 -0.13 -0.04 10.20 10.52 3iv9A1 TRP 1112 HE3 0.08 -0.02 -0.20 -0.04 7.59 7.41 3iv9A1 TRP 1112 HZ2 0.21 -0.01 0.01 -0.04 7.44 7.62 3iv9A1 TRP 1112 HZ3 0.20 -0.05 -0.23 -0.04 7.13 7.01 3iv9A1 TRP 1112 HH2 0.12 0.19 -0.05 -0.04 7.19 7.40 3iv9A1 GLY 1113 H 0.01 0.13 -0.50 -0.55 8.43 7.51 3iv9A1 GLY 1113 HA2 -0.06 0.54 0.28 -0.51 4.01 4.26 3iv9A1 GLY 1113 HA3 0.12 0.01 0.45 -0.51 4.01 4.08 3iv9A1 TYR 1114 H -0.39 0.25 0.01 -0.55 8.29 7.61 3iv9A1 TYR 1114 HA 0.04 0.18 0.92 -0.75 4.56 4.95 3iv9A1 TYR 1114 HB2 -0.04 -0.06 0.19 -0.04 3.06 3.11 3iv9A1 TYR 1114 HB3 0.01 0.07 -0.05 -0.04 2.98 2.96 3iv9A1 TYR 1114 HD2 -0.58 -0.02 -0.10 -0.04 7.15 6.41 3iv9A1 TYR 1114 HE2 -0.64 -0.08 -0.03 -0.04 6.85 6.06 3iv9A1 ALA 1115 H -0.16 0.21 -0.13 -0.55 8.40 7.78 3iv9A1 ALA 1115 HA -0.02 -0.00 0.45 -0.75 4.34 4.02 3iv9A1 ALA 1115 HB3 -0.14 0.04 -0.01 -0.04 1.41 1.25 3iv9A1 PRO 1116 HA -0.11 0.06 0.49 -0.51 4.44 4.37 3iv9A1 PRO 1116 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.17 3iv9A1 PRO 1116 HB3 -0.05 0.18 0.11 -0.04 2.02 2.23 3iv9A1 PRO 1116 HG2 -0.01 -0.08 0.05 -0.04 2.03 1.95 3iv9A1 PRO 1116 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 3iv9A1 PRO 1116 HD2 -0.00 0.10 0.02 -0.04 3.68 3.76 3iv9A1 PRO 1116 HD3 -0.01 0.27 -0.05 -0.04 3.65 3.82 3iv9A1 ASN 1117 H -0.03 0.11 -0.19 -0.55 8.53 7.87 3iv9A1 ASN 1117 HA -0.03 0.19 0.67 -0.75 4.76 4.84 3iv9A1 ASN 1117 HB2 -0.01 -0.00 -0.01 -0.04 2.88 2.81 3iv9A1 ASN 1117 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 3iv9A1 ASN 1117 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 3iv9A1 ASN 1117 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 3iv9A1 GLU 1118 H -0.06 0.26 -0.59 -0.55 8.60 7.66 3iv9A1 GLU 1118 HA -0.02 -0.03 0.35 -0.75 4.29 3.84 3iv9A1 GLU 1118 HB2 -0.06 -0.03 0.07 -0.04 2.09 2.03 3iv9A1 GLU 1118 HB3 -0.09 0.13 0.03 -0.04 1.99 2.01 3iv9A1 GLU 1118 HG2 -0.02 -0.07 -0.37 -0.04 2.34 1.84 3iv9A1 GLU 1118 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.25 3iv9A1 ASN 1119 H -0.01 0.19 0.13 -0.55 8.53 8.29 3iv9A1 ASN 1119 HA -0.01 0.13 0.76 -0.75 4.76 4.88 3iv9A1 ASN 1119 HB2 -0.01 0.15 -0.17 -0.04 2.88 2.81 3iv9A1 ASN 1119 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.81 3iv9A1 ASN 1119 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.85 3iv9A1 ASN 1119 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 3iv9A1 LEU 1120 H 0.00 0.28 0.10 -0.55 8.37 8.21 3iv9A1 LEU 1120 HA 0.00 0.14 0.84 -0.75 4.35 4.58 3iv9A1 LEU 1120 HB2 0.04 0.02 -0.11 -0.04 1.64 1.55 3iv9A1 LEU 1120 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 3iv9A1 LEU 1120 HG 0.01 -0.11 -0.53 -0.04 1.64 0.97 3iv9A1 LEU 1120 HD13 0.07 0.04 -0.16 -0.04 0.93 0.84 3iv9A1 LEU 1120 HD23 0.00 0.03 0.05 -0.04 0.89 0.93 3iv9A1 SER 1121 H -0.00 0.08 0.18 -0.55 8.46 8.17 3iv9A1 SER 1121 HA -0.03 0.26 0.76 -0.75 4.49 4.72 3iv9A1 SER 1121 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3iv9A1 SER 1121 HB3 -0.01 0.11 0.08 -0.04 3.93 4.07 3iv9A1 ASN 1122 H -0.05 0.23 0.17 -0.55 8.53 8.34 3iv9A1 ASN 1122 HA 0.00 0.12 0.31 -0.75 4.76 4.44 3iv9A1 ASN 1122 HB2 -0.06 0.19 0.19 -0.04 2.88 3.15 3iv9A1 ASN 1122 HB3 0.04 -0.10 0.09 -0.04 2.79 2.78 3iv9A1 ASN 1122 HD21 0.10 0.04 -0.06 -0.04 7.03 7.07 3iv9A1 ASN 1122 HD22 0.13 -0.10 -0.08 -0.04 7.74 7.65 3iv9A1 GLU 1123 H 0.03 0.01 -0.38 -0.55 8.60 7.71 3iv9A1 GLU 1123 HA 0.05 0.08 0.36 -0.75 4.29 4.03 3iv9A1 GLU 1123 HB2 0.03 0.01 0.08 -0.04 2.09 2.18 3iv9A1 GLU 1123 HB3 0.02 -0.09 0.11 -0.04 1.99 1.98 3iv9A1 GLU 1123 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 3iv9A1 GLU 1123 HG3 0.01 0.05 -0.28 -0.04 2.34 2.08 3iv9A1 GLU 1124 H 0.01 0.05 -0.01 -0.55 8.60 8.10 3iv9A1 GLU 1124 HA -0.02 0.05 0.35 -0.75 4.29 3.91 3iv9A1 GLU 1124 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 3iv9A1 GLU 1124 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 3iv9A1 GLU 1124 HG2 -0.01 0.11 0.09 -0.04 2.34 2.49 3iv9A1 GLU 1124 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 3iv9A1 LEU 1125 H 0.04 0.43 -0.42 -0.55 8.37 7.87 3iv9A1 LEU 1125 HA 0.09 0.03 0.27 -0.75 4.35 4.00 3iv9A1 LEU 1125 HB2 0.10 0.16 0.07 -0.04 1.64 1.93 3iv9A1 LEU 1125 HB3 0.17 -0.01 -0.08 -0.04 1.64 1.68 3iv9A1 LEU 1125 HG 0.07 0.04 -0.34 -0.04 1.64 1.37 3iv9A1 LEU 1125 HD13 0.21 -0.00 -0.15 -0.04 0.93 0.94 3iv9A1 LEU 1125 HD23 0.15 -0.00 -0.17 -0.04 0.89 0.83 3iv9A1 ILE 1126 H 0.05 0.54 -0.03 -0.55 8.25 8.26 3iv9A1 ILE 1126 HA 0.06 0.01 0.39 -0.75 4.18 3.89 3iv9A1 ILE 1126 HB 0.04 0.07 0.11 -0.04 1.89 2.08 3iv9A1 ILE 1126 HG12 0.07 0.49 0.20 -0.04 1.49 2.21 3iv9A1 ILE 1126 HG13 0.08 -0.14 0.02 -0.04 1.21 1.13 3iv9A1 ILE 1126 HG23 0.05 -0.03 0.01 -0.04 0.93 0.92 3iv9A1 ILE 1126 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.88 3iv9A1 ARG 1127 H -0.02 0.34 -0.30 -0.55 8.46 7.92 3iv9A1 ARG 1127 HA -0.03 0.02 0.47 -0.75 4.34 4.05 3iv9A1 ARG 1127 HB2 -0.05 0.06 0.09 -0.04 1.90 1.97 3iv9A1 ARG 1127 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.75 3iv9A1 ARG 1127 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.59 3iv9A1 ARG 1127 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.62 3iv9A1 ARG 1127 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.97 3iv9A1 ARG 1127 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 3iv9A1 GLU 1128 H -0.13 0.37 -0.65 -0.55 8.60 7.64 3iv9A1 GLU 1128 HA -0.79 0.07 0.28 -0.75 4.29 3.10 3iv9A1 GLU 1128 HB2 -0.19 0.20 0.19 -0.04 2.09 2.25 3iv9A1 GLU 1128 HB3 -0.40 -0.02 0.21 -0.04 1.99 1.73 3iv9A1 GLU 1128 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 3iv9A1 GLU 1128 HG3 -0.04 0.09 -0.34 -0.04 2.34 2.01 3iv9A1 ASN 1129 H -0.24 0.47 -0.12 -0.55 8.53 8.09 3iv9A1 ASN 1129 HA -0.17 0.12 0.40 -0.75 4.76 4.36 3iv9A1 ASN 1129 HB2 -0.07 -0.11 0.04 -0.04 2.88 2.70 3iv9A1 ASN 1129 HB3 -0.05 -0.02 0.13 -0.04 2.79 2.81 3iv9A1 ASN 1129 HD21 -0.04 -0.03 0.00 -0.04 7.03 6.93 3iv9A1 ASN 1129 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.68 3iv9A1 TYR 1130 H -0.39 0.79 0.04 -0.55 8.29 8.18 3iv9A1 TYR 1130 HA -0.03 0.05 0.50 -0.75 4.56 4.32 3iv9A1 TYR 1130 HB2 -0.07 0.01 0.01 -0.04 3.06 2.96 3iv9A1 TYR 1130 HB3 -0.08 0.01 -0.20 -0.04 2.98 2.67 3iv9A1 TYR 1130 HD2 -0.06 0.02 -0.48 -0.04 7.15 6.59 3iv9A1 TYR 1130 HE2 0.05 0.04 -0.07 -0.04 6.85 6.83 3iv9A1 GLN 1131 H 0.19 0.12 0.12 -0.55 8.47 8.35 3iv9A1 GLN 1131 HA 0.00 0.13 0.82 -0.75 4.36 4.56 3iv9A1 GLN 1131 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 3iv9A1 GLN 1131 HB3 0.08 0.01 0.16 -0.04 2.02 2.23 3iv9A1 GLN 1131 HG2 -0.27 0.23 -0.14 -0.04 2.40 2.18 3iv9A1 GLN 1131 HG3 -0.14 -0.07 0.11 -0.04 2.39 2.25 3iv9A1 GLN 1131 HE21 -0.17 0.02 0.07 -0.04 6.97 6.85 3iv9A1 GLN 1131 HE22 -0.04 -0.02 0.06 -0.04 7.69 7.65 3iv9A1 GLY 1132 H -0.07 0.11 0.09 -0.55 8.43 8.01 3iv9A1 GLY 1132 HA2 -0.14 -0.01 0.23 -0.51 4.01 3.58 3iv9A1 GLY 1132 HA3 -0.06 0.25 0.87 -0.51 4.01 4.56 3iv9A1 ILE 1133 H -0.01 0.26 0.19 -0.55 8.25 8.15 3iv9A1 ILE 1133 HA 0.11 0.21 0.81 -0.75 4.18 4.56 3iv9A1 ILE 1133 HB -0.87 -0.09 -0.11 -0.04 1.89 0.78 3iv9A1 ILE 1133 HG12 -0.34 -0.00 -0.07 -0.04 1.49 1.04 3iv9A1 ILE 1133 HG13 -0.24 -0.01 -0.26 -0.04 1.21 0.66 3iv9A1 ILE 1133 HG23 -0.64 -0.00 -0.42 -0.04 0.93 -0.17 3iv9A1 ILE 1133 HD13 -0.61 -0.03 -0.29 -0.04 0.88 -0.10 3iv9A1 ARG 1134 H 0.37 0.13 -0.03 -0.55 8.46 8.38 3iv9A1 ARG 1134 HA 0.29 0.25 0.84 -0.75 4.34 4.96 3iv9A1 ARG 1134 HB2 0.05 0.13 0.13 -0.04 1.90 2.17 3iv9A1 ARG 1134 HB3 -0.35 -0.00 -0.05 -0.04 1.80 1.36 3iv9A1 ARG 1134 HG2 0.15 0.02 -0.04 -0.04 1.67 1.77 3iv9A1 ARG 1134 HG3 0.20 -0.07 0.03 -0.04 1.67 1.78 3iv9A1 ARG 1134 HD2 0.19 -0.04 -0.04 -0.04 3.22 3.29 3iv9A1 ARG 1134 HD3 -0.13 0.06 -0.06 -0.04 3.22 3.05 3iv9A1 PRO 1135 HA 0.19 0.01 0.39 -0.51 4.44 4.52 3iv9A1 PRO 1135 HB2 0.12 -0.00 -0.12 -0.04 2.28 2.24 3iv9A1 PRO 1135 HB3 0.09 -0.01 -0.01 -0.04 2.02 2.05 3iv9A1 PRO 1135 HG2 0.23 -0.00 -0.11 -0.04 2.03 2.11 3iv9A1 PRO 1135 HG3 -0.46 0.05 -0.12 -0.04 2.03 1.46 3iv9A1 PRO 1135 HD2 0.27 0.28 -0.29 -0.04 3.68 3.90 3iv9A1 PRO 1135 HD3 -0.02 0.04 -0.37 -0.04 3.65 3.26 3iv9A1 ALA 1136 H 0.46 0.12 0.21 -0.55 8.40 8.64 3iv9A1 ALA 1136 HA 0.25 0.14 1.03 -0.75 4.34 5.00 3iv9A1 ALA 1136 HB3 0.25 0.09 0.07 -0.04 1.41 1.78 3iv9A1 PRO 1137 HA 0.06 0.19 0.45 -0.51 4.44 4.63 3iv9A1 PRO 1137 HB2 -0.01 0.01 0.19 -0.04 2.28 2.43 3iv9A1 PRO 1137 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 3iv9A1 PRO 1137 HG2 0.00 0.00 -0.05 -0.04 2.03 1.95 3iv9A1 PRO 1137 HG3 0.39 0.03 -0.01 -0.04 2.03 2.40 3iv9A1 PRO 1137 HD2 -0.05 0.32 0.28 -0.04 3.68 4.18 3iv9A1 PRO 1137 HD3 0.09 0.08 0.26 -0.04 3.65 4.04 3iv9A1 GLY 1138 H -0.18 0.87 0.28 -0.55 8.43 8.86 3iv9A1 GLY 1138 HA2 -0.79 0.01 0.46 -0.51 4.01 3.17 3iv9A1 GLY 1138 HA3 -0.34 0.11 0.95 -0.51 4.01 4.22 3iv9A1 TYR 1139 H -0.20 0.46 -0.03 -0.55 8.29 7.97 3iv9A1 TYR 1139 HA -0.01 0.09 0.42 -0.75 4.56 4.31 3iv9A1 TYR 1139 HB2 -0.02 -0.05 0.15 -0.04 3.06 3.10 3iv9A1 TYR 1139 HB3 -0.06 0.00 0.13 -0.04 2.98 3.01 3iv9A1 TYR 1139 HD2 -0.01 -0.08 0.15 -0.04 7.15 7.17 3iv9A1 TYR 1139 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 3iv9A1 PRO 1140 HA 0.06 0.06 0.41 -0.51 4.44 4.47 3iv9A1 PRO 1140 HB2 0.07 -0.01 0.16 -0.04 2.28 2.45 3iv9A1 PRO 1140 HB3 0.06 0.03 0.16 -0.04 2.02 2.23 3iv9A1 PRO 1140 HG2 0.02 0.13 0.03 -0.04 2.03 2.17 3iv9A1 PRO 1140 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 3iv9A1 PRO 1140 HD2 0.20 0.06 0.23 -0.04 3.68 4.13 3iv9A1 PRO 1140 HD3 0.13 0.14 0.21 -0.04 3.65 4.09 3iv9A1 ALA 1141 H 0.02 -0.02 -0.56 -0.55 8.40 7.29 3iv9A1 ALA 1141 HA -0.40 0.07 0.43 -0.75 4.34 3.68 3iv9A1 ALA 1141 HB3 -0.24 -0.02 0.03 -0.04 1.41 1.14 3iv9A1 CYS 1142 H 0.06 0.23 -0.26 -0.55 8.50 7.98 3iv9A1 CYS 1142 HA 0.10 0.10 0.70 -0.75 4.58 4.72 3iv9A1 CYS 1142 HB2 0.22 0.01 0.03 -0.04 2.97 3.19 3iv9A1 CYS 1142 HB3 0.15 0.06 -0.10 -0.04 2.97 3.04 3iv9A1 PRO 1143 HA -0.07 0.20 0.34 -0.51 4.44 4.39 3iv9A1 PRO 1143 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 3iv9A1 PRO 1143 HB3 0.03 0.06 0.00 -0.04 2.02 2.07 3iv9A1 PRO 1143 HG2 -0.01 -0.09 0.01 -0.04 2.03 1.90 3iv9A1 PRO 1143 HG3 0.02 0.08 -0.03 -0.04 2.03 2.07 3iv9A1 PRO 1143 HD2 0.05 0.07 0.02 -0.04 3.68 3.78 3iv9A1 PRO 1143 HD3 0.06 0.23 -0.31 -0.04 3.65 3.59 3iv9A1 GLU 1144 H -0.02 0.09 -0.20 -0.55 8.60 7.93 3iv9A1 GLU 1144 HA 0.06 0.06 0.38 -0.75 4.29 4.04 3iv9A1 GLU 1144 HB2 -0.12 0.02 0.04 -0.04 2.09 1.99 3iv9A1 GLU 1144 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 3iv9A1 GLU 1144 HG2 0.05 0.05 -0.06 -0.04 2.34 2.34 3iv9A1 GLU 1144 HG3 0.22 0.06 -0.08 -0.04 2.34 2.50 3iv9A1 HIS 1145 H 0.21 0.21 0.30 -0.55 8.41 8.59 3iv9A1 HIS 1145 HA -0.04 0.14 0.45 -0.75 4.63 4.43 3iv9A1 HIS 1145 HB2 0.20 -0.04 0.19 -0.04 3.26 3.58 3iv9A1 HIS 1145 HB3 0.06 0.08 0.06 -0.04 3.20 3.36 3iv9A1 HIS 1145 HD2 0.18 0.13 0.25 -0.04 6.97 7.49 3iv9A1 HIS 1145 HE1 -0.00 -0.02 0.16 -0.04 7.75 7.85 3iv9A1 THR 1146 H -0.50 0.10 -0.06 -0.55 8.28 7.28 3iv9A1 THR 1146 HA -2.08 0.12 0.37 -0.75 4.39 2.04 3iv9A1 THR 1146 HB -0.76 0.05 0.09 -0.04 4.32 3.66 3iv9A1 THR 1146 HG23 -1.35 0.00 0.03 -0.04 1.22 -0.14 3iv9A1 GLU 1147 H -0.19 0.24 -0.67 -0.55 8.60 7.44 3iv9A1 GLU 1147 HA -0.02 0.03 0.41 -0.75 4.29 3.95 3iv9A1 GLU 1147 HB2 0.10 0.23 0.06 -0.04 2.09 2.44 3iv9A1 GLU 1147 HB3 0.33 -0.02 0.04 -0.04 1.99 2.30 3iv9A1 GLU 1147 HG2 0.08 -0.11 -0.02 -0.04 2.34 2.25 3iv9A1 GLU 1147 HG3 0.08 0.15 0.07 -0.04 2.34 2.61 3iv9A1 LYS 1148 H -0.22 0.63 -0.28 -0.55 8.42 7.99 3iv9A1 LYS 1148 HA 0.01 0.04 0.34 -0.75 4.32 3.96 3iv9A1 LYS 1148 HB2 -0.18 0.01 0.04 -0.04 1.87 1.69 3iv9A1 LYS 1148 HB3 0.11 -0.04 0.01 -0.04 1.79 1.82 3iv9A1 LYS 1148 HG2 0.02 -0.05 0.12 -0.04 1.46 1.51 3iv9A1 LYS 1148 HG3 -0.04 0.33 0.24 -0.04 1.46 1.95 3iv9A1 LYS 1148 HD2 0.07 0.20 0.07 -0.04 1.69 1.99 3iv9A1 LYS 1148 HD3 0.13 -0.09 0.02 -0.04 1.68 1.70 3iv9A1 LYS 1148 HE2 0.17 -0.12 0.11 -0.04 2.99 3.10 3iv9A1 LYS 1148 HE3 0.12 0.11 0.10 -0.04 2.99 3.28 3iv9A1 ALA 1149 H -0.34 0.47 -0.48 -0.55 8.40 7.50 3iv9A1 ALA 1149 HA 0.02 0.01 0.32 -0.75 4.34 3.93 3iv9A1 ALA 1149 HB3 -0.12 -0.01 0.12 -0.04 1.41 1.36 3iv9A1 THR 1150 H 0.01 0.22 -0.10 -0.55 8.28 7.86 3iv9A1 THR 1150 HA 0.03 0.01 0.36 -0.75 4.39 4.03 3iv9A1 THR 1150 HB 0.24 0.14 0.13 -0.04 4.32 4.79 3iv9A1 THR 1150 HG23 0.21 -0.02 -0.20 -0.04 1.22 1.18 3iv9A1 ILE 1151 H -0.11 0.35 -0.19 -0.55 8.25 7.75 3iv9A1 ILE 1151 HA -0.36 0.03 0.27 -0.75 4.18 3.37 3iv9A1 ILE 1151 HB -0.23 0.10 0.06 -0.04 1.89 1.78 3iv9A1 ILE 1151 HG12 -1.66 0.01 -0.06 -0.04 1.49 -0.26 3iv9A1 ILE 1151 HG13 -0.96 -0.01 -0.02 -0.04 1.21 0.17 3iv9A1 ILE 1151 HG23 -0.60 -0.01 -0.13 -0.04 0.93 0.15 3iv9A1 ILE 1151 HD13 -1.04 0.00 -0.10 -0.04 0.88 -0.30 3iv9A1 TRP 1152 H 0.27 0.57 -0.29 -0.55 7.97 7.98 3iv9A1 TRP 1152 HA -0.11 -0.03 0.51 -0.75 4.62 4.24 3iv9A1 TRP 1152 HB2 -0.05 0.16 0.11 -0.04 3.23 3.41 3iv9A1 TRP 1152 HB3 -0.04 -0.13 0.02 -0.04 3.23 3.03 3iv9A1 TRP 1152 HD1 -0.14 0.64 0.03 -0.04 7.22 7.71 3iv9A1 TRP 1152 HE1 -0.11 -0.00 -0.12 -0.04 10.20 9.93 3iv9A1 TRP 1152 HE3 -0.02 -0.11 -0.06 -0.04 7.59 7.36 3iv9A1 TRP 1152 HZ2 -0.04 -0.00 -0.18 -0.04 7.44 7.17 3iv9A1 TRP 1152 HZ3 0.03 0.40 -0.75 -0.04 7.13 6.78 3iv9A1 TRP 1152 HH2 0.03 -0.05 -0.26 -0.04 7.19 6.88 3iv9A1 GLU 1153 H 0.08 0.52 -0.13 -0.55 8.60 8.52 3iv9A1 GLU 1153 HA 0.03 0.01 0.51 -0.75 4.29 4.09 3iv9A1 GLU 1153 HB2 -0.00 0.06 0.29 -0.04 2.09 2.40 3iv9A1 GLU 1153 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 3iv9A1 GLU 1153 HG2 0.03 -0.05 0.00 -0.04 2.34 2.29 3iv9A1 GLU 1153 HG3 0.06 0.27 -0.06 -0.04 2.34 2.57 3iv9A1 LEU 1154 H -0.05 0.54 0.11 -0.55 8.37 8.43 3iv9A1 LEU 1154 HA -0.18 0.03 0.21 -0.75 4.35 3.65 3iv9A1 LEU 1154 HB2 0.00 0.04 -0.08 -0.04 1.64 1.56 3iv9A1 LEU 1154 HB3 -0.14 -0.01 -0.09 -0.04 1.64 1.36 3iv9A1 LEU 1154 HG -0.05 0.02 -0.00 -0.04 1.64 1.56 3iv9A1 LEU 1154 HD13 0.17 -0.02 -0.21 -0.04 0.93 0.82 3iv9A1 LEU 1154 HD23 -0.40 -0.01 -0.15 -0.04 0.89 0.30 3iv9A1 LEU 1155 H -0.08 0.06 -1.01 -0.55 8.37 6.78 3iv9A1 LEU 1155 HA 0.03 0.22 0.86 -0.75 4.35 4.70 3iv9A1 LEU 1155 HB2 -0.26 -0.03 -0.08 -0.04 1.64 1.23 3iv9A1 LEU 1155 HB3 -0.14 -0.06 -0.15 -0.04 1.64 1.25 3iv9A1 LEU 1155 HG -0.09 0.03 -0.27 -0.04 1.64 1.27 3iv9A1 LEU 1155 HD13 -0.30 -0.02 -0.32 -0.04 0.93 0.26 3iv9A1 LEU 1155 HD23 0.08 0.02 -0.37 -0.04 0.89 0.57 3iv9A1 GLU 1156 H -0.09 0.53 -0.02 -0.55 8.60 8.46 3iv9A1 GLU 1156 HA -0.09 0.02 0.40 -0.75 4.29 3.87 3iv9A1 GLU 1156 HB2 -0.66 0.21 0.15 -0.04 2.09 1.75 3iv9A1 GLU 1156 HB3 -0.23 -0.12 0.17 -0.04 1.99 1.77 3iv9A1 GLU 1156 HG2 -0.10 0.08 -0.42 -0.04 2.34 1.87 3iv9A1 GLU 1156 HG3 -0.08 -0.02 -0.13 -0.04 2.34 2.06 3iv9A1 VAL 1157 H -0.18 0.30 -0.10 -0.55 8.24 7.72 3iv9A1 VAL 1157 HA -0.26 0.14 0.20 -0.75 4.13 3.45 3iv9A1 VAL 1157 HB -0.53 -0.06 0.04 -0.04 2.12 1.53 3iv9A1 VAL 1157 HG13 -0.95 -0.01 -0.18 -0.04 0.97 -0.21 3iv9A1 VAL 1157 HG23 -0.86 0.03 -0.04 -0.04 0.95 0.05 3iv9A1 GLU 1158 H 0.23 0.16 -0.08 -0.55 8.60 8.37 3iv9A1 GLU 1158 HA 0.21 0.04 0.34 -0.75 4.29 4.13 3iv9A1 GLU 1158 HB2 0.31 0.12 0.14 -0.04 2.09 2.62 3iv9A1 GLU 1158 HB3 0.17 -0.05 0.03 -0.04 1.99 2.09 3iv9A1 GLU 1158 HG2 0.08 -0.01 -0.21 -0.04 2.34 2.17 3iv9A1 GLU 1158 HG3 0.13 0.05 0.04 -0.04 2.34 2.53 3iv9A1 LYS 1159 H -0.03 0.24 -0.67 -0.55 8.42 7.40 3iv9A1 LYS 1159 HA 0.06 0.07 0.58 -0.75 4.32 4.29 3iv9A1 LYS 1159 HB2 -0.20 0.31 0.14 -0.04 1.87 2.08 3iv9A1 LYS 1159 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 3iv9A1 LYS 1159 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 3iv9A1 LYS 1159 HG3 0.00 -0.13 -0.07 -0.04 1.46 1.22 3iv9A1 LYS 1159 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 3iv9A1 LYS 1159 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 3iv9A1 LYS 1159 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3iv9A1 LYS 1159 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3iv9A1 HIS 1160 H 0.01 0.35 -0.03 -0.55 8.41 8.19 3iv9A1 HIS 1160 HA 0.00 0.18 0.98 -0.75 4.63 5.03 3iv9A1 HIS 1160 HB2 -0.05 0.02 0.01 -0.04 3.26 3.19 3iv9A1 HIS 1160 HB3 -0.03 -0.09 0.10 -0.04 3.20 3.14 3iv9A1 HIS 1160 HD2 0.01 0.17 -0.53 -0.04 6.97 6.56 3iv9A1 HIS 1160 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 3iv9A1 THR 1161 H 0.05 0.44 0.19 -0.55 8.28 8.41 3iv9A1 THR 1161 HA 0.03 0.24 1.04 -0.75 4.39 4.94 3iv9A1 THR 1161 HB -0.05 -0.09 -0.06 -0.04 4.32 4.09 3iv9A1 THR 1161 HG23 -0.09 0.04 -0.24 -0.04 1.22 0.89 3iv9A1 GLY 1162 H 0.11 0.16 0.14 -0.55 8.43 8.30 3iv9A1 GLY 1162 HA2 0.16 0.17 0.40 -0.51 4.01 4.22 3iv9A1 GLY 1162 HA3 0.19 0.12 0.79 -0.51 4.01 4.60 3iv9A1 MET 1163 H 0.16 -0.01 -0.39 -0.55 8.47 7.69 3iv9A1 MET 1163 HA 0.48 0.23 0.40 -0.75 4.52 4.87 3iv9A1 MET 1163 HB2 0.18 -0.11 -0.13 -0.04 2.15 2.04 3iv9A1 MET 1163 HB3 0.67 0.01 0.02 -0.04 2.03 2.69 3iv9A1 MET 1163 HG2 0.02 0.06 -0.02 -0.04 2.63 2.66 3iv9A1 MET 1163 HG3 0.03 -0.06 -0.12 -0.04 2.56 2.36 3iv9A1 MET 1163 HE3 -0.00 0.04 -0.24 -0.04 2.10 1.86 3iv9A1 LYS 1164 H 0.49 0.22 0.26 -0.55 8.42 8.83 3iv9A1 LYS 1164 HA 0.05 0.13 0.77 -0.75 4.32 4.52 3iv9A1 LYS 1164 HB2 0.02 -0.09 -0.09 -0.04 1.87 1.68 3iv9A1 LYS 1164 HB3 -0.08 0.00 -0.02 -0.04 1.79 1.65 3iv9A1 LYS 1164 HG2 0.09 0.03 -0.09 -0.04 1.46 1.45 3iv9A1 LYS 1164 HG3 0.21 0.29 -0.41 -0.04 1.46 1.51 3iv9A1 LYS 1164 HD2 -0.13 -0.04 -0.06 -0.04 1.69 1.42 3iv9A1 LYS 1164 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.55 3iv9A1 LYS 1164 HE2 -0.51 0.06 -0.07 -0.04 2.99 2.43 3iv9A1 LYS 1164 HE3 -0.48 -0.09 -0.10 -0.04 2.99 2.29 3iv9A1 LEU 1165 H -0.38 0.21 0.11 -0.55 8.37 7.76 3iv9A1 LEU 1165 HA -0.41 0.42 0.98 -0.75 4.35 4.59 3iv9A1 LEU 1165 HB2 -0.50 -0.04 0.12 -0.04 1.64 1.18 3iv9A1 LEU 1165 HB3 -0.30 0.02 -0.05 -0.04 1.64 1.26 3iv9A1 LEU 1165 HG -2.85 -0.08 -0.22 -0.04 1.64 -1.54 3iv9A1 LEU 1165 HD13 -0.59 0.00 -0.18 -0.04 0.93 0.12 3iv9A1 LEU 1165 HD23 -0.55 0.02 -0.22 -0.04 0.89 0.10 3iv9A1 THR 1166 H -0.12 0.32 -0.03 -0.55 8.28 7.90 3iv9A1 THR 1166 HA -0.13 0.17 0.39 -0.75 4.39 4.06 3iv9A1 THR 1166 HB -0.07 -0.09 0.21 -0.04 4.32 4.32 3iv9A1 THR 1166 HG23 -0.04 0.06 -0.12 -0.04 1.22 1.08 3iv9A1 GLU 1167 H -0.09 0.08 0.16 -0.55 8.60 8.20 3iv9A1 GLU 1167 HA -0.21 0.26 0.67 -0.75 4.29 4.25 3iv9A1 GLU 1167 HB2 -0.07 -0.07 0.12 -0.04 2.09 2.02 3iv9A1 GLU 1167 HB3 -0.09 0.06 0.04 -0.04 1.99 1.96 3iv9A1 GLU 1167 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 3iv9A1 GLU 1167 HG3 -0.10 0.09 -0.01 -0.04 2.34 2.28 3iv9A1 SER 1168 H -0.04 0.04 0.09 -0.55 8.46 8.01 3iv9A1 SER 1168 HA 0.23 0.18 0.49 -0.75 4.49 4.64 3iv9A1 SER 1168 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 3iv9A1 SER 1168 HB3 0.06 0.00 0.14 -0.04 3.93 4.09 3iv9A1 PHE 1169 H -0.20 0.14 -1.27 -0.55 8.34 6.46 3iv9A1 PHE 1169 HA -0.12 0.12 0.08 -0.75 4.62 3.95 3iv9A1 PHE 1169 HB2 0.03 0.13 -0.25 -0.04 3.15 3.02 3iv9A1 PHE 1169 HB3 -0.07 0.03 0.13 -0.04 3.06 3.10 3iv9A1 PHE 1169 HD2 -0.65 -0.01 -0.12 -0.04 7.28 6.46 3iv9A1 PHE 1169 HE2 -0.41 -0.01 0.01 -0.04 7.38 6.93 3iv9A1 PHE 1169 HZ -0.16 0.01 0.03 -0.04 7.32 7.16 3iv9A1 ALA 1170 H 0.02 -0.18 -0.30 -0.55 8.40 7.39 3iv9A1 ALA 1170 HA 0.07 0.12 0.57 -0.75 4.34 4.35 3iv9A1 ALA 1170 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 3iv9A1 MET 1171 H 0.06 0.07 0.16 -0.55 8.47 8.21 3iv9A1 MET 1171 HA -0.05 0.39 1.04 -0.75 4.52 5.15 3iv9A1 MET 1171 HB2 0.11 0.04 -0.01 -0.04 2.15 2.25 3iv9A1 MET 1171 HB3 0.30 -0.03 0.03 -0.04 2.03 2.29 3iv9A1 MET 1171 HG2 0.09 0.07 -0.30 -0.04 2.63 2.44 3iv9A1 MET 1171 HG3 0.11 -0.05 -0.09 -0.04 2.56 2.49 3iv9A1 MET 1171 HE3 0.05 -0.03 -0.20 -0.04 2.10 1.88 3iv9A1 TRP 1172 H 0.29 0.24 0.18 -0.55 7.97 8.13 3iv9A1 TRP 1172 HA 0.02 -0.06 0.38 -0.75 4.62 4.20 3iv9A1 TRP 1172 HB2 -0.02 0.06 -0.28 -0.04 3.23 2.94 3iv9A1 TRP 1172 HB3 0.01 -0.08 0.03 -0.04 3.23 3.15 3iv9A1 TRP 1172 HD1 -0.01 0.01 0.00 -0.04 7.22 7.18 3iv9A1 TRP 1172 HE1 0.00 -0.06 0.02 -0.04 10.20 10.13 3iv9A1 TRP 1172 HE3 0.06 -0.04 -0.23 -0.04 7.59 7.33 3iv9A1 TRP 1172 HZ2 0.01 -0.05 0.04 -0.04 7.44 7.39 3iv9A1 TRP 1172 HZ3 0.03 0.10 -0.16 -0.04 7.13 7.07 3iv9A1 TRP 1172 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 3iv9A1 PRO 1173 HA -1.65 0.08 0.30 -0.51 4.44 2.66 3iv9A1 PRO 1173 HB2 -0.47 0.06 -0.03 -0.04 2.28 1.80 3iv9A1 PRO 1173 HB3 -0.68 -0.13 0.15 -0.04 2.02 1.32 3iv9A1 PRO 1173 HG2 -0.70 0.16 0.23 -0.04 2.03 1.67 3iv9A1 PRO 1173 HG3 -2.27 0.07 0.11 -0.04 2.03 -0.10 3iv9A1 PRO 1173 HD2 -0.44 0.08 0.13 -0.04 3.68 3.41 3iv9A1 PRO 1173 HD3 -0.76 0.20 0.18 -0.04 3.65 3.23 3iv9A1 GLY 1174 H -0.21 0.08 0.09 -0.55 8.43 7.85 3iv9A1 GLY 1174 HA2 -0.05 0.13 0.36 -0.51 4.01 3.94 3iv9A1 GLY 1174 HA3 -0.07 -0.02 0.32 -0.51 4.01 3.72 3iv9A1 ALA 1175 H -0.14 0.01 -0.19 -0.55 8.40 7.53 3iv9A1 ALA 1175 HA -0.09 0.10 0.47 -0.75 4.34 4.06 3iv9A1 ALA 1175 HB3 -0.09 0.05 -0.18 -0.04 1.41 1.15 3iv9A1 SER 1176 H -0.06 0.49 0.24 -0.55 8.46 8.59 3iv9A1 SER 1176 HA -0.06 0.09 0.82 -0.75 4.49 4.59 3iv9A1 SER 1176 HB2 0.00 0.01 -0.18 -0.04 3.95 3.74 3iv9A1 SER 1176 HB3 -0.01 0.09 -0.07 -0.04 3.93 3.90 3iv9A1 VAL 1177 H -0.05 0.67 0.32 -0.55 8.24 8.63 3iv9A1 VAL 1177 HA -0.02 0.16 0.94 -0.75 4.13 4.46 3iv9A1 VAL 1177 HB 0.09 0.00 -0.06 -0.04 2.12 2.11 3iv9A1 VAL 1177 HG13 0.10 0.02 -0.07 -0.04 0.97 0.97 3iv9A1 VAL 1177 HG23 0.05 -0.02 -0.27 -0.04 0.95 0.67 3iv9A1 SER 1178 H -0.16 0.28 0.20 -0.55 8.46 8.23 3iv9A1 SER 1178 HA -1.11 0.10 0.62 -0.75 4.49 3.35 3iv9A1 SER 1178 HB2 -0.56 0.20 0.22 -0.04 3.95 3.78 3iv9A1 SER 1178 HB3 -0.38 -0.05 0.03 -0.04 3.93 3.48 3iv9A1 GLY 1179 H -1.72 0.39 0.27 -0.55 8.43 6.82 3iv9A1 GLY 1179 HA2 -0.39 -0.01 0.67 -0.51 4.01 3.77 3iv9A1 GLY 1179 HA3 -0.09 0.12 0.40 -0.51 4.01 3.93 3iv9A1 TRP 1180 H 0.43 0.78 0.22 -0.55 7.97 8.86 3iv9A1 TRP 1180 HA 0.03 0.21 1.12 -0.75 4.62 5.22 3iv9A1 TRP 1180 HB2 0.55 -0.03 0.00 -0.04 3.23 3.72 3iv9A1 TRP 1180 HB3 0.27 0.06 0.22 -0.04 3.23 3.74 3iv9A1 TRP 1180 HD1 0.19 0.17 -0.13 -0.04 7.22 7.41 3iv9A1 TRP 1180 HE1 0.17 -0.05 -0.10 -0.04 10.20 10.18 3iv9A1 TRP 1180 HE3 0.12 0.15 -0.08 -0.04 7.59 7.74 3iv9A1 TRP 1180 HZ2 0.02 -0.03 -0.06 -0.04 7.44 7.33 3iv9A1 TRP 1180 HZ3 0.07 0.02 -0.16 -0.04 7.13 7.01 3iv9A1 TRP 1180 HH2 -0.02 -0.08 -0.09 -0.04 7.19 6.96 3iv9A1 TYR 1181 H 0.57 0.37 0.29 -0.55 8.29 8.97 3iv9A1 TYR 1181 HA 0.25 0.19 0.77 -0.75 4.56 5.01 3iv9A1 TYR 1181 HB2 0.44 -0.15 0.02 -0.04 3.06 3.34 3iv9A1 TYR 1181 HB3 0.35 0.05 -0.10 -0.04 2.98 3.23 3iv9A1 TYR 1181 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.91 3iv9A1 TYR 1181 HE2 -0.42 -0.01 -0.16 -0.04 6.85 6.22 3iv9A1 PHE 1182 H 0.42 0.61 0.30 -0.55 8.34 9.11 3iv9A1 PHE 1182 HA 0.25 0.17 0.95 -0.75 4.62 5.24 3iv9A1 PHE 1182 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.21 3iv9A1 PHE 1182 HB3 0.05 -0.02 0.06 -0.04 3.06 3.11 3iv9A1 PHE 1182 HD2 0.21 -0.04 -0.28 -0.04 7.28 7.13 3iv9A1 PHE 1182 HE2 0.03 0.20 -0.07 -0.04 7.38 7.49 3iv9A1 PHE 1182 HZ -0.41 -0.07 -0.15 -0.04 7.32 6.65 3iv9A1 SER 1183 H -0.02 0.15 0.21 -0.55 8.46 8.25 3iv9A1 SER 1183 HA -0.62 0.26 0.86 -0.75 4.49 4.24 3iv9A1 SER 1183 HB2 -1.04 0.04 -0.01 -0.04 3.95 2.91 3iv9A1 SER 1183 HB3 -1.91 0.02 -0.04 -0.04 3.93 1.96 3iv9A1 HIS 1184 H 0.17 0.08 0.17 -0.55 8.41 8.28 3iv9A1 HIS 1184 HA -0.11 0.11 0.40 -0.75 4.63 4.28 3iv9A1 HIS 1184 HB2 0.20 0.27 0.26 -0.04 3.26 3.95 3iv9A1 HIS 1184 HB3 -0.04 -0.14 0.18 -0.04 3.20 3.16 3iv9A1 HIS 1184 HD2 -0.44 0.07 -0.08 -0.04 6.97 6.48 3iv9A1 HIS 1184 HE1 -0.66 0.04 -0.14 -0.04 7.75 6.95 3iv9A1 PRO 1185 HA -0.18 0.09 0.46 -0.51 4.44 4.30 3iv9A1 PRO 1185 HB2 -0.15 0.01 0.15 -0.04 2.28 2.24 3iv9A1 PRO 1185 HB3 -0.17 0.06 0.17 -0.04 2.02 2.04 3iv9A1 PRO 1185 HG2 -0.50 -0.00 -0.03 -0.04 2.03 1.45 3iv9A1 PRO 1185 HG3 -0.27 0.04 0.06 -0.04 2.03 1.82 3iv9A1 PRO 1185 HD2 -0.95 0.02 0.19 -0.04 3.68 2.90 3iv9A1 PRO 1185 HD3 -0.29 0.20 0.15 -0.04 3.65 3.67 3iv9A1 ASP 1186 H 0.27 0.01 -0.80 -0.55 8.40 7.32 3iv9A1 ASP 1186 HA -0.19 0.25 0.89 -0.75 4.63 4.83 3iv9A1 ASP 1186 HB2 -0.17 -0.04 -0.10 -0.04 2.71 2.37 3iv9A1 ASP 1186 HB3 -0.27 -0.03 -0.01 -0.04 2.70 2.35 3iv9A1 SER 1187 H -0.46 0.45 0.05 -0.55 8.46 7.95 3iv9A1 SER 1187 HA -2.62 -0.06 0.37 -0.75 4.49 1.42 3iv9A1 SER 1187 HB2 -0.72 -0.05 -0.03 -0.04 3.95 3.12 3iv9A1 SER 1187 HB3 -0.53 -0.01 0.08 -0.04 3.93 3.42 3iv9A1 LYS 1188 H -0.85 0.13 0.19 -0.55 8.42 7.33 3iv9A1 LYS 1188 HA -0.52 0.20 0.74 -0.75 4.32 3.98 3iv9A1 LYS 1188 HB2 -0.32 -0.06 -0.04 -0.04 1.87 1.41 3iv9A1 LYS 1188 HB3 -0.21 0.00 -0.01 -0.04 1.79 1.53 3iv9A1 LYS 1188 HG2 -0.27 0.09 -0.13 -0.04 1.46 1.10 3iv9A1 LYS 1188 HG3 -0.37 0.31 -0.41 -0.04 1.46 0.95 3iv9A1 LYS 1188 HD2 -0.17 -0.05 -0.05 -0.04 1.69 1.38 3iv9A1 LYS 1188 HD3 -0.12 -0.04 -0.03 -0.04 1.68 1.44 3iv9A1 LYS 1188 HE2 -0.12 0.04 -0.03 -0.04 2.99 2.84 3iv9A1 LYS 1188 HE3 -0.13 0.04 -0.03 -0.04 2.99 2.83 3iv9A1 TYR 1189 H -0.27 0.21 0.09 -0.55 8.29 7.77 3iv9A1 TYR 1189 HA -0.34 0.02 0.62 -0.75 4.56 4.11 3iv9A1 TYR 1189 HB2 -0.13 0.03 0.14 -0.04 3.06 3.07 3iv9A1 TYR 1189 HB3 -0.17 -0.01 0.01 -0.04 2.98 2.77 3iv9A1 TYR 1189 HD2 -0.16 0.00 -0.01 -0.04 7.15 6.94 3iv9A1 TYR 1189 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.66 3iv9A1 TYR 1190 H -0.64 0.11 0.13 -0.55 8.29 7.34 3iv9A1 TYR 1190 HA 0.02 0.21 0.76 -0.75 4.56 4.79 3iv9A1 TYR 1190 HB2 0.07 -0.06 0.09 -0.04 3.06 3.12 3iv9A1 TYR 1190 HB3 -0.04 0.06 -0.16 -0.04 2.98 2.81 3iv9A1 TYR 1190 HD2 -0.00 0.03 -0.40 -0.04 7.15 6.73 3iv9A1 TYR 1190 HE2 0.08 0.02 -0.13 -0.04 6.85 6.77 3iv9A1 ALA 1191 H 0.31 0.24 0.08 -0.55 8.40 8.49 3iv9A1 ALA 1191 HA 0.15 0.25 0.82 -0.75 4.34 4.81 3iv9A1 ALA 1191 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 3iv9A1 VAL 1192 H 0.18 0.81 0.27 -0.55 8.24 8.95 3iv9A1 VAL 1192 HA 0.13 -0.01 0.31 -0.75 4.13 3.82 3iv9A1 VAL 1192 HB 0.07 0.02 -0.00 -0.04 2.12 2.18 3iv9A1 VAL 1192 HG13 0.03 -0.04 -0.26 -0.04 0.97 0.67 3iv9A1 VAL 1192 HG23 0.18 0.05 -0.02 -0.04 0.95 1.12 3iv9A1 ALA 1193 H 0.08 -0.04 -0.40 -0.55 8.40 7.49 3iv9A1 ALA 1193 HA 0.04 0.01 0.25 -0.75 4.34 3.89 3iv9A1 ALA 1193 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 3iv9A1 GLN 1194 H 0.02 0.06 0.17 -0.55 8.47 8.18 3iv9A1 GLN 1194 HA -0.01 0.68 0.81 -0.75 4.36 5.09 3iv9A1 GLN 1194 HB2 0.01 -0.07 0.16 -0.04 2.15 2.21 3iv9A1 GLN 1194 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 3iv9A1 GLN 1194 HG2 0.01 -0.14 0.00 -0.04 2.40 2.24 3iv9A1 GLN 1194 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 3iv9A1 GLN 1194 HE21 -0.01 0.06 -0.09 -0.04 6.97 6.89 3iv9A1 GLN 1194 HE22 0.00 -0.09 -0.04 -0.04 7.69 7.52 3iv9A1 ILE 1195 H -0.01 0.66 0.24 -0.55 8.25 8.59 3iv9A1 ILE 1195 HA 0.03 0.12 0.86 -0.75 4.18 4.44 3iv9A1 ILE 1195 HB 0.02 -0.08 -0.01 -0.04 1.89 1.78 3iv9A1 ILE 1195 HG12 -0.02 0.29 -0.06 -0.04 1.49 1.65 3iv9A1 ILE 1195 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.07 3iv9A1 ILE 1195 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.78 3iv9A1 ILE 1195 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.67 3iv9A1 GLN 1196 H 0.07 0.19 0.21 -0.55 8.47 8.40 3iv9A1 GLN 1196 HA 0.30 0.13 0.53 -0.75 4.36 4.57 3iv9A1 GLN 1196 HB2 0.07 -0.09 0.13 -0.04 2.15 2.22 3iv9A1 GLN 1196 HB3 0.09 -0.13 0.19 -0.04 2.02 2.13 3iv9A1 GLN 1196 HG2 0.06 0.16 0.20 -0.04 2.40 2.77 3iv9A1 GLN 1196 HG3 0.05 0.03 0.07 -0.04 2.39 2.50 3iv9A1 GLN 1196 HE21 0.10 0.26 0.05 -0.04 6.97 7.33 3iv9A1 GLN 1196 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 3iv9A1 ARG 1197 H 0.07 0.23 0.15 -0.55 8.46 8.35 3iv9A1 ARG 1197 HA 0.18 0.12 0.42 -0.75 4.34 4.31 3iv9A1 ARG 1197 HB2 -0.54 0.10 0.14 -0.04 1.90 1.55 3iv9A1 ARG 1197 HB3 -0.13 -0.05 0.19 -0.04 1.80 1.77 3iv9A1 ARG 1197 HG2 -0.14 0.08 -0.02 -0.04 1.67 1.55 3iv9A1 ARG 1197 HG3 -0.04 -0.03 -0.28 -0.04 1.67 1.28 3iv9A1 ARG 1197 HD2 0.03 -0.08 0.03 -0.04 3.22 3.17 3iv9A1 ARG 1197 HD3 -0.21 0.06 -0.00 -0.04 3.22 3.03 3iv9A1 ASP 1198 H 0.01 0.16 0.01 -0.55 8.40 8.03 3iv9A1 ASP 1198 HA 0.02 0.08 0.35 -0.75 4.63 4.32 3iv9A1 ASP 1198 HB2 0.02 0.05 0.06 -0.04 2.71 2.80 3iv9A1 ASP 1198 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 3iv9A1 GLN 1199 H 0.07 0.22 -0.61 -0.55 8.47 7.61 3iv9A1 GLN 1199 HA 0.07 0.12 0.71 -0.75 4.36 4.50 3iv9A1 GLN 1199 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 3iv9A1 GLN 1199 HB3 0.06 0.14 0.04 -0.04 2.02 2.22 3iv9A1 GLN 1199 HG2 0.04 -0.01 -0.19 -0.04 2.40 2.20 3iv9A1 GLN 1199 HG3 0.07 -0.01 0.05 -0.04 2.39 2.46 3iv9A1 GLN 1199 HE21 0.01 0.41 0.06 -0.04 6.97 7.41 3iv9A1 GLN 1199 HE22 0.03 -0.14 0.05 -0.04 7.69 7.60 3iv9A1 VAL 1200 H 0.12 0.43 0.09 -0.55 8.24 8.33 3iv9A1 VAL 1200 HA 0.14 0.03 0.34 -0.75 4.13 3.89 3iv9A1 VAL 1200 HB 0.17 0.01 0.12 -0.04 2.12 2.38 3iv9A1 VAL 1200 HG13 0.15 -0.00 -0.08 -0.04 0.97 1.00 3iv9A1 VAL 1200 HG23 0.20 0.10 -0.03 -0.04 0.95 1.18 3iv9A1 GLU 1201 H 0.09 0.52 -0.17 -0.55 8.60 8.48 3iv9A1 GLU 1201 HA 0.06 0.03 0.41 -0.75 4.29 4.04 3iv9A1 GLU 1201 HB2 0.04 0.04 0.06 -0.04 2.09 2.19 3iv9A1 GLU 1201 HB3 0.03 0.02 -0.02 -0.04 1.99 1.97 3iv9A1 GLU 1201 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 3iv9A1 GLU 1201 HG3 0.05 0.17 -0.08 -0.04 2.34 2.43 3iv9A1 ASP 1202 H 0.06 0.40 -0.11 -0.55 8.40 8.20 3iv9A1 ASP 1202 HA 0.02 0.03 0.34 -0.75 4.63 4.27 3iv9A1 ASP 1202 HB2 0.04 0.08 0.21 -0.04 2.71 3.00 3iv9A1 ASP 1202 HB3 0.07 0.03 0.17 -0.04 2.70 2.93 3iv9A1 TYR 1203 H 0.17 0.69 -0.40 -0.55 8.29 8.21 3iv9A1 TYR 1203 HA -0.05 0.05 0.50 -0.75 4.56 4.31 3iv9A1 TYR 1203 HB2 0.01 0.06 0.04 -0.04 3.06 3.14 3iv9A1 TYR 1203 HB3 0.02 0.07 0.09 -0.04 2.98 3.12 3iv9A1 TYR 1203 HD2 -0.00 0.04 -0.14 -0.04 7.15 7.01 3iv9A1 TYR 1203 HE2 -0.01 -0.03 -0.18 -0.04 6.85 6.59 3iv9A1 ALA 1204 H 0.12 0.66 -0.07 -0.55 8.40 8.57 3iv9A1 ALA 1204 HA -0.05 -0.13 0.36 -0.75 4.34 3.77 3iv9A1 ALA 1204 HB3 0.07 0.13 0.07 -0.04 1.41 1.63 3iv9A1 ARG 1205 H -0.03 0.26 -0.76 -0.55 8.46 7.38 3iv9A1 ARG 1205 HA -0.04 0.06 0.52 -0.75 4.34 4.12 3iv9A1 ARG 1205 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 3iv9A1 ARG 1205 HB3 -0.03 0.27 0.16 -0.04 1.80 2.16 3iv9A1 ARG 1205 HG2 -0.03 0.03 -0.16 -0.04 1.67 1.46 3iv9A1 ARG 1205 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 3iv9A1 ARG 1205 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3iv9A1 ARG 1205 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3iv9A1 ARG 1206 H -0.18 0.35 -0.04 -0.55 8.46 8.04 3iv9A1 ARG 1206 HA -0.14 0.09 0.53 -0.75 4.34 4.07 3iv9A1 ARG 1206 HB2 -0.46 0.02 0.11 -0.04 1.90 1.53 3iv9A1 ARG 1206 HB3 -0.25 -0.04 0.07 -0.04 1.80 1.54 3iv9A1 ARG 1206 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 3iv9A1 ARG 1206 HG3 -0.06 0.32 0.14 -0.04 1.67 2.03 3iv9A1 ARG 1206 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3iv9A1 ARG 1206 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 3iv9A1 LYS 1207 H -0.40 0.40 -0.18 -0.55 8.42 7.69 3iv9A1 LYS 1207 HA -0.38 0.15 0.66 -0.75 4.32 4.00 3iv9A1 LYS 1207 HB2 -0.37 -0.05 0.03 -0.04 1.87 1.44 3iv9A1 LYS 1207 HB3 -0.26 -0.05 0.00 -0.04 1.79 1.44 3iv9A1 LYS 1207 HG2 -1.23 0.03 -0.11 -0.04 1.46 0.11 3iv9A1 LYS 1207 HG3 -1.26 -0.08 -0.11 -0.04 1.46 -0.03 3iv9A1 LYS 1207 HD2 -0.32 0.09 -0.02 -0.04 1.69 1.40 3iv9A1 LYS 1207 HD3 -0.30 -0.04 -0.07 -0.04 1.68 1.23 3iv9A1 LYS 1207 HE2 -0.09 -0.07 -0.10 -0.04 2.99 2.69 3iv9A1 LYS 1207 HE3 -0.17 0.02 -0.05 -0.04 2.99 2.75 3iv9A1 GLY 1208 H -0.15 0.16 -0.49 -0.55 8.43 7.40 3iv9A1 GLY 1208 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 3iv9A1 GLY 1208 HA3 -0.05 0.06 0.45 -0.51 4.01 3.96 3iv9A1 MET 1209 H -0.08 -0.01 -0.23 -0.55 8.47 7.61 3iv9A1 MET 1209 HA 0.03 0.11 0.58 -0.75 4.52 4.48 3iv9A1 MET 1209 HB2 0.03 -0.05 -0.06 -0.04 2.15 2.03 3iv9A1 MET 1209 HB3 0.10 -0.07 -0.07 -0.04 2.03 1.95 3iv9A1 MET 1209 HG2 0.02 0.06 -0.12 -0.04 2.63 2.54 3iv9A1 MET 1209 HG3 -0.08 0.05 -0.23 -0.04 2.56 2.26 3iv9A1 MET 1209 HE3 0.05 -0.00 -0.07 -0.04 2.10 2.04 3iv9A1 SER 1210 H 0.07 0.13 0.13 -0.55 8.46 8.24 3iv9A1 SER 1210 HA 0.04 0.13 0.43 -0.75 4.49 4.34 3iv9A1 SER 1210 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 3iv9A1 SER 1210 HB3 0.04 0.15 0.15 -0.04 3.93 4.23 3iv9A1 VAL 1211 H 0.04 0.23 0.18 -0.55 8.24 8.14 3iv9A1 VAL 1211 HA 0.08 0.12 0.26 -0.75 4.13 3.84 3iv9A1 VAL 1211 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 3iv9A1 VAL 1211 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 3iv9A1 VAL 1211 HG23 0.04 0.03 0.08 -0.04 0.95 1.04 3iv9A1 THR 1212 H 0.06 0.01 -0.52 -0.55 8.28 7.29 3iv9A1 THR 1212 HA 0.07 0.12 0.46 -0.75 4.39 4.30 3iv9A1 THR 1212 HB 0.04 0.09 -0.03 -0.04 4.32 4.37 3iv9A1 THR 1212 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 3iv9A1 GLU 1213 H 0.08 0.07 0.01 -0.55 8.60 8.22 3iv9A1 GLU 1213 HA 0.07 0.04 0.33 -0.75 4.29 3.97 3iv9A1 GLU 1213 HB2 0.11 -0.01 0.15 -0.04 2.09 2.30 3iv9A1 GLU 1213 HB3 0.16 0.04 0.11 -0.04 1.99 2.25 3iv9A1 GLU 1213 HG2 0.50 -0.01 -0.21 -0.04 2.34 2.58 3iv9A1 GLU 1213 HG3 0.25 -0.01 0.05 -0.04 2.34 2.59 3iv9A1 VAL 1214 H 0.17 0.48 -0.54 -0.55 8.24 7.80 3iv9A1 VAL 1214 HA 0.38 -0.03 0.32 -0.75 4.13 4.04 3iv9A1 VAL 1214 HB 0.17 0.18 -0.05 -0.04 2.12 2.38 3iv9A1 VAL 1214 HG13 0.26 0.01 -0.19 -0.04 0.97 1.01 3iv9A1 VAL 1214 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.89 3iv9A1 GLU 1215 H 0.13 0.41 -0.14 -0.55 8.60 8.46 3iv9A1 GLU 1215 HA 0.08 -0.04 0.24 -0.75 4.29 3.81 3iv9A1 GLU 1215 HB2 0.07 0.19 0.15 -0.04 2.09 2.46 3iv9A1 GLU 1215 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.94 3iv9A1 GLU 1215 HG2 0.17 -0.10 0.03 -0.04 2.34 2.40 3iv9A1 GLU 1215 HG3 0.13 0.44 0.19 -0.04 2.34 3.06 3iv9A1 ARG 1216 H 0.06 0.33 -0.70 -0.55 8.46 7.60 3iv9A1 ARG 1216 HA -0.06 0.06 0.45 -0.75 4.34 4.04 3iv9A1 ARG 1216 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.73 3iv9A1 ARG 1216 HB3 -0.23 0.24 0.21 -0.04 1.80 1.98 3iv9A1 ARG 1216 HG2 -0.38 -0.03 -0.31 -0.04 1.67 0.91 3iv9A1 ARG 1216 HG3 -0.23 -0.02 -0.03 -0.04 1.67 1.36 3iv9A1 ARG 1216 HD2 -0.37 -0.02 -0.02 -0.04 3.22 2.78 3iv9A1 ARG 1216 HD3 -0.98 0.02 -0.00 -0.04 3.22 2.22 3iv9A1 TRP 1217 H 0.14 0.40 0.10 -0.55 7.97 8.06 3iv9A1 TRP 1217 HA 0.06 -0.02 0.35 -0.75 4.62 4.27 3iv9A1 TRP 1217 HB2 0.10 0.11 0.10 -0.04 3.23 3.50 3iv9A1 TRP 1217 HB3 0.12 -0.17 0.11 -0.04 3.23 3.25 3iv9A1 TRP 1217 HD1 0.10 0.13 -0.06 -0.04 7.22 7.35 3iv9A1 TRP 1217 HE1 0.12 -0.01 -0.02 -0.04 10.20 10.24 3iv9A1 TRP 1217 HE3 0.13 -0.05 0.10 -0.04 7.59 7.72 3iv9A1 TRP 1217 HZ2 0.08 0.05 -0.00 -0.04 7.44 7.52 3iv9A1 TRP 1217 HZ3 0.14 0.14 -0.02 -0.04 7.13 7.35 3iv9A1 TRP 1217 HH2 0.04 0.03 -0.04 -0.04 7.19 7.18 3iv9A1 LEU 1218 H 0.17 0.42 -0.63 -0.55 8.37 7.79 3iv9A1 LEU 1218 HA 0.12 0.16 0.83 -0.75 4.35 4.70 3iv9A1 LEU 1218 HB2 0.05 0.07 -0.06 -0.04 1.64 1.67 3iv9A1 LEU 1218 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 3iv9A1 LEU 1218 HG 0.15 -0.01 -0.24 -0.04 1.64 1.49 3iv9A1 LEU 1218 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.61 3iv9A1 LEU 1218 HD23 0.05 0.03 -0.23 -0.04 0.89 0.71 3iv9A1 ALA 1219 H 0.04 0.51 -0.23 -0.55 8.40 8.18 3iv9A1 ALA 1219 HA -0.04 0.09 0.47 -0.75 4.34 4.11 3iv9A1 ALA 1219 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 3iv9A1 PRO 1220 HA 0.03 0.09 0.39 -0.51 4.44 4.44 3iv9A1 PRO 1220 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 3iv9A1 PRO 1220 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 3iv9A1 PRO 1220 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 3iv9A1 PRO 1220 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 3iv9A1 PRO 1220 HD2 0.05 0.09 -0.08 -0.04 3.68 3.70 3iv9A1 PRO 1220 HD3 0.03 0.12 0.11 -0.04 3.65 3.86 3iv9A1 ASN 1221 H 0.00 0.23 -0.80 -0.55 8.53 7.41 3iv9A1 ASN 1221 HA 0.00 0.20 0.84 -0.75 4.76 5.05 3iv9A1 ASN 1221 HB2 0.00 0.00 0.02 -0.04 2.88 2.87 3iv9A1 ASN 1221 HB3 0.00 0.10 0.11 -0.04 2.79 2.96 3iv9A1 ASN 1221 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 3iv9A1 ASN 1221 HD22 0.03 0.05 -0.03 -0.04 7.74 7.76 3iv9A1 LEU 1222 H -0.08 0.40 0.08 -0.55 8.37 8.21 3iv9A1 LEU 1222 HA -0.20 0.03 0.53 -0.75 4.35 3.95 3iv9A1 LEU 1222 HB2 -0.27 0.17 0.20 -0.04 1.64 1.70 3iv9A1 LEU 1222 HB3 -0.80 -0.22 0.07 -0.04 1.64 0.65 3iv9A1 LEU 1222 HG -0.10 0.30 0.08 -0.04 1.64 1.88 3iv9A1 LEU 1222 HD13 -0.14 0.04 0.06 -0.04 0.93 0.84 3iv9A1 LEU 1222 HD23 -0.13 -0.06 -0.03 -0.04 0.89 0.63 3iv9A1 GLY 1223 H -0.15 0.51 0.16 -0.55 8.43 8.40 3iv9A1 GLY 1223 HA2 -0.02 0.18 0.51 -0.51 4.01 4.18 3iv9A1 GLY 1223 HA3 0.05 -0.08 0.11 -0.51 4.01 3.58 3iv9A1 TYR 1224 H -0.49 0.09 -0.46 -0.55 8.29 6.88 3iv9A1 TYR 1224 HA 0.01 0.25 0.63 -0.75 4.56 4.69 3iv9A1 TYR 1224 HB2 0.01 -0.14 0.11 -0.04 3.06 3.00 3iv9A1 TYR 1224 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 3iv9A1 TYR 1224 HD2 0.01 0.02 -0.26 -0.04 7.15 6.88 3iv9A1 TYR 1224 HE2 0.02 -0.04 -0.20 -0.04 6.85 6.58 3iv9A1 ASP 1225 H 0.25 0.14 0.01 -0.55 8.40 8.26 3iv9A1 ASP 1225 HA 0.01 0.26 0.94 -0.75 4.63 5.08 3iv9A1 ASP 1225 HB2 0.06 -0.05 0.19 -0.04 2.71 2.88 3iv9A1 ASP 1225 HB3 0.02 0.07 0.06 -0.04 2.70 2.81 3iv9A1 ALA 1226 H 0.01 0.19 -0.07 -0.55 8.40 7.98 3iv9A1 ALA 1226 HA 0.15 0.12 0.65 -0.75 4.34 4.51 3iv9A1 ALA 1226 HB3 0.24 -0.00 0.01 -0.04 1.41 1.62 3iv9A1 ASP 1227 H 0.06 0.18 0.03 -0.55 8.40 8.12 3iv9A1 ASP 1227 HA 0.00 0.26 0.53 -0.75 4.63 4.67 3iv9A1 ASP 1227 HB2 0.02 -0.03 0.00 -0.04 2.71 2.66 3iv9A1 ASP 1227 HB3 0.01 0.03 0.02 -0.04 2.70 2.72