============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 5 1.000 12.879 41.441 88.367 -99.200 -91.000 TYR 6 0.840 8.036 40.428 87.089 -99.200 -91.000 HIS 8 0.900 11.574 44.905 96.085 -99.200 -91.000 TYR 9 0.840 15.419 45.372 90.716 -99.200 -91.000 PHE 23 1.000 15.034 24.666 79.569 -99.200 -91.000 HIS 31 0.900 15.798 49.688 93.250 -99.200 -91.000 PHE 38 1.000 20.768 47.821 89.493 -99.200 -91.000 HIS 64 0.900 39.696 40.290 90.415 -99.200 -91.000 HIS 71 0.900 24.671 45.481 92.277 -99.200 -91.000 PHE 74 1.000 14.537 40.531 93.940 -99.200 -91.000 HIS 75 0.900 15.307 31.827 94.437 -99.200 -91.000 HIS 79 0.900 10.627 32.197 84.642 -99.200 -91.000 PHE 81 1.000 12.344 36.766 88.219 -99.200 -91.000 PHE 93 1.000 38.840 39.663 70.829 -99.200 -91.000 HIS 101 0.900 48.876 52.728 69.411 -99.200 -91.000 PHE 102 1.000 44.833 46.247 71.834 -99.200 -91.000 TYR 109 0.840 45.451 48.703 82.572 -99.200 -91.000 HIS 120 0.900 38.937 36.492 94.136 -99.200 -91.000 HIS 122 0.900 41.442 28.776 87.950 -99.200 -91.000 HIS 128 0.900 33.570 31.927 82.896 -99.200 -91.000 PHE 138 1.000 37.007 46.916 77.913 -99.200 -91.000 PHE 148 1.000 31.551 33.879 87.242 -99.200 -91.000 PHE 150 1.000 27.946 26.886 79.533 -99.200 -91.000 TYR 159 0.840 37.843 23.013 90.543 -99.200 -91.000 TRP 166 1.040 43.747 25.617 74.976 -99.200 -91.000 TRP6 166 1.020 41.900 26.179 73.614 -99.200 -91.000 TYR 173 0.840 46.938 32.934 67.521 -99.200 -91.000 PHE 182 1.000 44.914 25.564 68.315 -99.200 -91.000 PHE 199 1.000 50.238 26.830 69.761 -99.200 -91.000 PHE 201 1.000 52.742 32.219 68.289 -99.200 -91.000 TRP 206 1.040 50.666 35.855 64.888 -99.200 -91.000 TRP6 206 1.020 50.431 36.253 67.201 -99.200 -91.000 TYR 236 0.840 55.902 33.989 90.667 -99.200 -91.000 TRP 239 1.040 54.138 40.720 76.638 -99.200 -91.000 TRP6 239 1.020 51.774 40.688 76.698 -99.200 -91.000 HIS 265 0.900 30.244 35.663 67.676 -99.200 -91.000 PHE 272 1.000 37.211 29.880 73.665 -99.200 -91.000 HIS 273 0.900 31.618 21.842 69.528 -99.200 -91.000 PHE 275 1.000 40.361 23.140 75.942 -99.200 -91.000 TYR 278 0.840 42.365 18.070 74.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kn5A1 LYS 415 HA 0.04 -0.01 0.10 -0.75 4.32 3.69 3kn5A1 LYS 415 HB2 0.02 -0.02 -0.00 -0.04 1.87 1.83 3kn5A1 LYS 415 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 3kn5A1 LYS 415 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 3kn5A1 LYS 415 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 3kn5A1 LYS 415 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3kn5A1 LYS 415 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 3kn5A1 LYS 415 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3kn5A1 LYS 415 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3kn5A1 ASP 416 H 0.03 0.19 0.06 -0.55 8.40 8.13 3kn5A1 ASP 416 HA 0.05 0.05 0.75 -0.75 4.63 4.73 3kn5A1 ASP 416 HB2 0.04 0.01 -0.05 -0.04 2.71 2.67 3kn5A1 ASP 416 HB3 0.08 -0.06 0.04 -0.04 2.70 2.71 3kn5A1 SER 417 H 0.17 0.06 0.11 -0.55 8.46 8.25 3kn5A1 SER 417 HA 0.13 0.18 0.47 -0.75 4.49 4.51 3kn5A1 SER 417 HB2 0.18 0.07 0.11 -0.04 3.95 4.26 3kn5A1 SER 417 HB3 0.21 0.01 0.16 -0.04 3.93 4.27 3kn5A1 PRO 418 HA 0.10 0.13 0.30 -0.51 4.44 4.46 3kn5A1 PRO 418 HB2 0.40 -0.05 0.06 -0.04 2.28 2.66 3kn5A1 PRO 418 HB3 0.28 0.07 0.10 -0.04 2.02 2.44 3kn5A1 PRO 418 HG2 0.20 0.07 0.17 -0.04 2.03 2.43 3kn5A1 PRO 418 HG3 0.15 0.10 0.14 -0.04 2.03 2.37 3kn5A1 PRO 418 HD2 0.16 0.16 0.25 -0.04 3.68 4.21 3kn5A1 PRO 418 HD3 0.13 0.17 0.29 -0.04 3.65 4.20 3kn5A1 PHE 419 H -0.21 0.07 -0.39 -0.55 8.34 7.26 3kn5A1 PHE 419 HA -1.54 0.10 0.27 -0.75 4.62 2.69 3kn5A1 PHE 419 HB2 -1.11 -0.01 -0.06 -0.04 3.15 1.92 3kn5A1 PHE 419 HB3 -1.48 -0.04 -0.06 -0.04 3.06 1.43 3kn5A1 PHE 419 HD2 -1.29 0.01 -0.23 -0.04 7.28 5.72 3kn5A1 PHE 419 HE2 -0.43 0.01 -0.24 -0.04 7.38 6.68 3kn5A1 PHE 419 HZ -0.12 0.02 -0.29 -0.04 7.32 6.89 3kn5A1 TYR 420 H -0.16 0.22 -0.21 -0.55 8.29 7.59 3kn5A1 TYR 420 HA -0.26 0.21 0.49 -0.75 4.56 4.24 3kn5A1 TYR 420 HB2 -0.03 0.07 0.05 -0.04 3.06 3.11 3kn5A1 TYR 420 HB3 -0.03 0.04 0.08 -0.04 2.98 3.02 3kn5A1 TYR 420 HD2 0.07 0.04 0.05 -0.04 7.15 7.26 3kn5A1 TYR 420 HE2 0.23 -0.03 -0.04 -0.04 6.85 6.97 3kn5A1 GLN 421 H -0.08 0.26 -0.41 -0.55 8.47 7.69 3kn5A1 GLN 421 HA -0.14 0.09 0.58 -0.75 4.36 4.13 3kn5A1 GLN 421 HB2 -0.25 0.06 -0.04 -0.04 2.15 1.88 3kn5A1 GLN 421 HB3 -0.18 -0.03 0.11 -0.04 2.02 1.87 3kn5A1 GLN 421 HG2 -0.02 -0.07 -0.10 -0.04 2.40 2.17 3kn5A1 GLN 421 HG3 0.00 0.04 -0.15 -0.04 2.39 2.24 3kn5A1 GLN 421 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 3kn5A1 GLN 421 HE22 0.05 0.60 -0.15 -0.04 7.69 8.15 3kn5A1 HIS 422 H -0.26 0.25 -0.41 -0.55 8.41 7.45 3kn5A1 HIS 422 HA -0.34 0.14 0.98 -0.75 4.63 4.66 3kn5A1 HIS 422 HB2 -0.30 0.09 0.06 -0.04 3.26 3.07 3kn5A1 HIS 422 HB3 -0.37 -0.12 0.03 -0.04 3.20 2.69 3kn5A1 HIS 422 HD2 -0.04 -0.08 0.03 -0.04 6.97 6.83 3kn5A1 HIS 422 HE1 0.08 -0.03 -0.04 -0.04 7.75 7.72 3kn5A1 TYR 423 H -0.43 0.47 0.25 -0.55 8.29 8.02 3kn5A1 TYR 423 HA -0.23 0.21 1.10 -0.75 4.56 4.88 3kn5A1 TYR 423 HB2 -1.59 -0.03 -0.12 -0.04 3.06 1.29 3kn5A1 TYR 423 HB3 -0.28 -0.03 -0.14 -0.04 2.98 2.50 3kn5A1 TYR 423 HD2 -0.40 0.06 -0.31 -0.04 7.15 6.47 3kn5A1 TYR 423 HE2 -0.18 0.01 -0.17 -0.04 6.85 6.47 3kn5A1 ASP 424 H 0.04 0.54 0.25 -0.55 8.40 8.69 3kn5A1 ASP 424 HA 0.09 0.16 0.95 -0.75 4.63 5.08 3kn5A1 ASP 424 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 3kn5A1 ASP 424 HB3 0.05 0.05 -0.05 -0.04 2.70 2.70 3kn5A1 LEU 425 H 0.24 0.16 0.10 -0.55 8.37 8.33 3kn5A1 LEU 425 HA 0.21 0.15 0.61 -0.75 4.35 4.56 3kn5A1 LEU 425 HB2 0.40 -0.01 0.09 -0.04 1.64 2.08 3kn5A1 LEU 425 HB3 0.19 -0.02 -0.00 -0.04 1.64 1.76 3kn5A1 LEU 425 HG 0.15 0.03 -0.09 -0.04 1.64 1.70 3kn5A1 LEU 425 HD13 0.24 0.03 -0.11 -0.04 0.93 1.05 3kn5A1 LEU 425 HD23 0.28 -0.01 -0.08 -0.04 0.89 1.05 3kn5A1 ASP 426 H 0.11 0.38 0.13 -0.55 8.40 8.47 3kn5A1 ASP 426 HA 0.07 0.14 0.83 -0.75 4.63 4.92 3kn5A1 ASP 426 HB2 0.07 0.04 0.15 -0.04 2.71 2.93 3kn5A1 ASP 426 HB3 0.05 -0.04 0.07 -0.04 2.70 2.74 3kn5A1 LEU 427 H 0.06 0.25 -0.01 -0.55 8.37 8.11 3kn5A1 LEU 427 HA 0.05 0.12 -0.04 -0.75 4.35 3.73 3kn5A1 LEU 427 HB2 0.05 0.00 0.04 -0.04 1.64 1.69 3kn5A1 LEU 427 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 3kn5A1 LEU 427 HG 0.05 0.04 -0.01 -0.04 1.64 1.67 3kn5A1 LEU 427 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.82 3kn5A1 LEU 427 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 3kn5A1 LYS 428 H 0.03 0.03 -0.24 -0.55 8.42 7.68 3kn5A1 LYS 428 HA 0.02 0.09 0.45 -0.75 4.32 4.13 3kn5A1 LYS 428 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 3kn5A1 LYS 428 HB3 0.02 -0.04 0.06 -0.04 1.79 1.78 3kn5A1 LYS 428 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 3kn5A1 LYS 428 HG3 0.02 0.07 -0.20 -0.04 1.46 1.31 3kn5A1 LYS 428 HD2 0.02 0.00 -0.05 -0.04 1.69 1.61 3kn5A1 LYS 428 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 3kn5A1 LYS 428 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3kn5A1 LYS 428 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3kn5A1 ASP 429 H 0.03 0.16 -0.12 -0.55 8.40 7.92 3kn5A1 ASP 429 HA 0.02 0.04 0.53 -0.75 4.63 4.47 3kn5A1 ASP 429 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 3kn5A1 ASP 429 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 3kn5A1 LYS 430 H 0.02 0.04 0.15 -0.55 8.42 8.07 3kn5A1 LYS 430 HA 0.02 0.10 0.46 -0.75 4.32 4.15 3kn5A1 LYS 430 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 3kn5A1 LYS 430 HB3 0.01 -0.08 0.16 -0.04 1.79 1.84 3kn5A1 LYS 430 HG2 0.01 0.05 -0.41 -0.04 1.46 1.07 3kn5A1 LYS 430 HG3 0.01 0.04 -0.06 -0.04 1.46 1.42 3kn5A1 LYS 430 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 3kn5A1 LYS 430 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 3kn5A1 LYS 430 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3kn5A1 LYS 430 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3kn5A1 PRO 431 HA 0.02 -0.00 0.58 -0.51 4.44 4.53 3kn5A1 PRO 431 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 3kn5A1 PRO 431 HB3 0.01 0.06 0.20 -0.04 2.02 2.25 3kn5A1 PRO 431 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 3kn5A1 PRO 431 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 3kn5A1 PRO 431 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 3kn5A1 PRO 431 HD3 0.01 0.20 0.24 -0.04 3.65 4.07 3kn5A1 LEU 432 H 0.03 0.20 0.31 -0.55 8.37 8.36 3kn5A1 LEU 432 HA 0.02 0.09 0.55 -0.75 4.35 4.26 3kn5A1 LEU 432 HB2 0.03 -0.05 -0.08 -0.04 1.64 1.50 3kn5A1 LEU 432 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.61 3kn5A1 LEU 432 HG 0.04 -0.08 -0.01 -0.04 1.64 1.55 3kn5A1 LEU 432 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 3kn5A1 LEU 432 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 3kn5A1 GLY 433 H 0.01 0.31 0.06 -0.55 8.43 8.27 3kn5A1 GLY 433 HA2 0.01 0.15 0.45 -0.51 4.01 4.12 3kn5A1 GLY 433 HA3 0.02 0.02 0.22 -0.51 4.01 3.75 3kn5A1 GLU 434 H 0.01 0.26 0.09 -0.55 8.60 8.41 3kn5A1 GLU 434 HA -0.01 0.10 0.97 -0.75 4.29 4.59 3kn5A1 GLU 434 HB2 -0.00 -0.04 -0.27 -0.04 2.09 1.73 3kn5A1 GLU 434 HB3 -0.00 0.00 0.08 -0.04 1.99 2.02 3kn5A1 GLU 434 HG2 -0.03 0.01 0.02 -0.04 2.34 2.31 3kn5A1 GLU 434 HG3 -0.02 0.10 0.24 -0.04 2.34 2.62 3kn5A1 GLY 435 H -0.01 0.41 0.07 -0.55 8.43 8.35 3kn5A1 GLY 435 HA2 0.02 0.21 0.85 -0.51 4.01 4.59 3kn5A1 GLY 435 HA3 0.01 -0.02 0.29 -0.51 4.01 3.77 3kn5A1 SER 436 H 0.00 0.17 0.11 -0.55 8.46 8.20 3kn5A1 SER 436 HA -0.09 0.09 0.62 -0.75 4.49 4.35 3kn5A1 SER 436 HB2 0.03 0.01 0.18 -0.04 3.95 4.13 3kn5A1 SER 436 HB3 0.18 0.03 0.02 -0.04 3.93 4.12 3kn5A1 PHE 437 H -0.25 0.23 0.27 -0.55 8.34 8.04 3kn5A1 PHE 437 HA -0.01 0.03 0.37 -0.75 4.62 4.25 3kn5A1 PHE 437 HB2 -0.03 0.29 -0.09 -0.04 3.15 3.29 3kn5A1 PHE 437 HB3 -0.01 -0.17 0.32 -0.04 3.06 3.15 3kn5A1 PHE 437 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.17 3kn5A1 PHE 437 HE2 0.00 0.03 -0.00 -0.04 7.38 7.36 3kn5A1 PHE 437 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 3kn5A1 SER 438 H -0.01 0.32 -0.44 -0.55 8.46 7.79 3kn5A1 SER 438 HA -0.05 0.34 0.96 -0.75 4.49 4.99 3kn5A1 SER 438 HB2 -0.05 0.05 -0.08 -0.04 3.95 3.83 3kn5A1 SER 438 HB3 -0.01 0.08 -0.33 -0.04 3.93 3.63 3kn5A1 ILE 439 H -0.09 0.61 0.36 -0.55 8.25 8.58 3kn5A1 ILE 439 HA -0.03 0.13 0.80 -0.75 4.18 4.33 3kn5A1 ILE 439 HB -0.04 0.04 0.01 -0.04 1.89 1.86 3kn5A1 ILE 439 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.35 3kn5A1 ILE 439 HG13 -0.01 0.21 0.30 -0.04 1.21 1.66 3kn5A1 ILE 439 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 3kn5A1 ILE 439 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 3kn5A1 CYS 440 H -0.01 0.70 0.34 -0.55 8.50 8.98 3kn5A1 CYS 440 HA -0.01 0.41 1.25 -0.75 4.58 5.47 3kn5A1 CYS 440 HB2 0.01 -0.04 -0.13 -0.04 2.97 2.77 3kn5A1 CYS 440 HB3 0.01 -0.10 0.05 -0.04 2.97 2.90 3kn5A1 ARG 441 H 0.02 0.66 0.41 -0.55 8.46 8.99 3kn5A1 ARG 441 HA 0.04 0.05 1.08 -0.75 4.34 4.76 3kn5A1 ARG 441 HB2 0.06 -0.04 -0.05 -0.04 1.90 1.83 3kn5A1 ARG 441 HB3 0.07 0.14 0.05 -0.04 1.80 2.02 3kn5A1 ARG 441 HG2 0.03 0.08 -0.04 -0.04 1.67 1.70 3kn5A1 ARG 441 HG3 0.01 -0.09 -0.36 -0.04 1.67 1.19 3kn5A1 ARG 441 HD2 0.07 -0.06 -0.11 -0.04 3.22 3.08 3kn5A1 ARG 441 HD3 0.06 0.05 -0.11 -0.04 3.22 3.18 3kn5A1 LYS 442 H 0.06 0.18 0.19 -0.55 8.42 8.30 3kn5A1 LYS 442 HA 0.10 0.23 0.91 -0.75 4.32 4.81 3kn5A1 LYS 442 HB2 0.06 -0.02 0.15 -0.04 1.87 2.02 3kn5A1 LYS 442 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 3kn5A1 LYS 442 HG2 0.10 0.16 0.22 -0.04 1.46 1.89 3kn5A1 LYS 442 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 3kn5A1 LYS 442 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 3kn5A1 LYS 442 HD3 0.06 -0.05 -0.09 -0.04 1.68 1.56 3kn5A1 LYS 442 HE2 0.08 0.06 -0.13 -0.04 2.99 2.96 3kn5A1 LYS 442 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3kn5A1 CYS 443 H 0.18 0.68 0.35 -0.55 8.50 9.16 3kn5A1 CYS 443 HA 0.18 0.19 0.64 -0.75 4.58 4.83 3kn5A1 CYS 443 HB2 0.28 -0.00 -0.14 -0.04 2.97 3.07 3kn5A1 CYS 443 HB3 0.27 -0.02 -0.31 -0.04 2.97 2.87 3kn5A1 VAL 444 H 0.18 0.40 0.24 -0.55 8.24 8.52 3kn5A1 VAL 444 HA 0.23 0.33 1.11 -0.75 4.13 5.05 3kn5A1 VAL 444 HB 0.07 -0.07 0.03 -0.04 2.12 2.11 3kn5A1 VAL 444 HG13 0.06 0.07 -0.30 -0.04 0.97 0.75 3kn5A1 VAL 444 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.78 3kn5A1 HIS 445 H 0.36 0.87 0.20 -0.55 8.41 9.29 3kn5A1 HIS 445 HA -0.55 0.15 0.68 -0.75 4.63 4.16 3kn5A1 HIS 445 HB2 0.21 0.07 0.03 -0.04 3.26 3.52 3kn5A1 HIS 445 HB3 0.09 -0.20 0.11 -0.04 3.20 3.16 3kn5A1 HIS 445 HD2 -1.42 0.03 -0.04 -0.04 6.97 5.50 3kn5A1 HIS 445 HE1 -0.05 0.06 -0.03 -0.04 7.75 7.70 3kn5A1 LYS 446 H -0.63 0.81 0.38 -0.55 8.42 8.42 3kn5A1 LYS 446 HA -0.17 0.06 0.30 -0.75 4.32 3.75 3kn5A1 LYS 446 HB2 -0.41 0.03 0.16 -0.04 1.87 1.61 3kn5A1 LYS 446 HB3 -0.22 -0.00 -0.06 -0.04 1.79 1.47 3kn5A1 LYS 446 HG2 -0.15 -0.06 -0.15 -0.04 1.46 1.06 3kn5A1 LYS 446 HG3 -0.26 0.02 -0.53 -0.04 1.46 0.65 3kn5A1 LYS 446 HD2 -0.19 0.02 -0.11 -0.04 1.69 1.36 3kn5A1 LYS 446 HD3 -0.12 -0.06 -0.11 -0.04 1.68 1.35 3kn5A1 LYS 446 HE2 -0.21 -0.10 -0.61 -0.04 2.99 2.03 3kn5A1 LYS 446 HE3 -0.16 -0.00 -0.13 -0.04 2.99 2.66 3kn5A1 LYS 447 H -0.78 0.14 0.02 -0.55 8.42 7.26 3kn5A1 LYS 447 HA -0.12 0.09 0.25 -0.75 4.32 3.79 3kn5A1 LYS 447 HB2 -0.24 -0.00 0.14 -0.04 1.87 1.73 3kn5A1 LYS 447 HB3 0.12 0.01 -0.03 -0.04 1.79 1.85 3kn5A1 LYS 447 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 3kn5A1 LYS 447 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 3kn5A1 LYS 447 HD2 -0.13 0.01 0.04 -0.04 1.69 1.57 3kn5A1 LYS 447 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 3kn5A1 LYS 447 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 3kn5A1 LYS 447 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 3kn5A1 SER 448 H 0.13 0.00 -0.43 -0.55 8.46 7.61 3kn5A1 SER 448 HA 0.06 0.29 0.97 -0.75 4.49 5.05 3kn5A1 SER 448 HB2 0.09 0.04 0.11 -0.04 3.95 4.14 3kn5A1 SER 448 HB3 0.15 0.03 -0.10 -0.04 3.93 3.96 3kn5A1 ASN 449 H 0.02 0.39 -0.11 -0.55 8.53 8.29 3kn5A1 ASN 449 HA 0.03 0.12 0.31 -0.75 4.76 4.46 3kn5A1 ASN 449 HB2 0.00 0.01 -0.07 -0.04 2.88 2.78 3kn5A1 ASN 449 HB3 0.02 0.15 0.05 -0.04 2.79 2.97 3kn5A1 ASN 449 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 3kn5A1 ASN 449 HD22 0.01 0.04 0.04 -0.04 7.74 7.78 3kn5A1 GLN 450 H 0.15 -0.09 -0.53 -0.55 8.47 7.46 3kn5A1 GLN 450 HA -0.03 0.11 0.50 -0.75 4.36 4.18 3kn5A1 GLN 450 HB2 0.25 -0.12 0.03 -0.04 2.15 2.27 3kn5A1 GLN 450 HB3 -0.08 0.05 -0.13 -0.04 2.02 1.82 3kn5A1 GLN 450 HG2 -0.01 0.09 0.00 -0.04 2.40 2.44 3kn5A1 GLN 450 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 3kn5A1 GLN 450 HE21 -0.27 0.03 0.07 -0.04 6.97 6.75 3kn5A1 GLN 450 HE22 -0.20 -0.07 0.14 -0.04 7.69 7.52 3kn5A1 ALA 451 H -0.18 0.15 0.23 -0.55 8.40 8.05 3kn5A1 ALA 451 HA 0.09 0.26 1.11 -0.75 4.34 5.05 3kn5A1 ALA 451 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3kn5A1 PHE 452 H 0.26 0.69 0.37 -0.55 8.34 9.11 3kn5A1 PHE 452 HA 0.08 0.06 0.88 -0.75 4.62 4.89 3kn5A1 PHE 452 HB2 0.14 -0.09 -0.14 -0.04 3.15 3.03 3kn5A1 PHE 452 HB3 0.10 0.26 0.12 -0.04 3.06 3.50 3kn5A1 PHE 452 HD2 0.16 0.07 -0.27 -0.04 7.28 7.20 3kn5A1 PHE 452 HE2 -0.36 -0.04 -0.14 -0.04 7.38 6.80 3kn5A1 PHE 452 HZ -0.23 0.00 -0.09 -0.04 7.32 6.96 3kn5A1 ALA 453 H 0.27 0.56 0.11 -0.55 8.40 8.79 3kn5A1 ALA 453 HA 0.13 0.23 0.98 -0.75 4.34 4.92 3kn5A1 ALA 453 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.41 3kn5A1 VAL 454 H 0.08 0.69 0.33 -0.55 8.24 8.78 3kn5A1 VAL 454 HA 0.04 0.34 0.98 -0.75 4.13 4.74 3kn5A1 VAL 454 HB 0.10 0.00 -0.28 -0.04 2.12 1.91 3kn5A1 VAL 454 HG13 0.04 0.02 -0.16 -0.04 0.97 0.84 3kn5A1 VAL 454 HG23 -0.17 -0.01 -0.32 -0.04 0.95 0.41 3kn5A1 LYS 455 H -0.02 0.68 0.29 -0.55 8.42 8.82 3kn5A1 LYS 455 HA -0.05 0.28 1.11 -0.75 4.32 4.90 3kn5A1 LYS 455 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.83 3kn5A1 LYS 455 HB3 -0.04 -0.05 0.20 -0.04 1.79 1.86 3kn5A1 LYS 455 HG2 -0.06 0.03 -0.26 -0.04 1.46 1.12 3kn5A1 LYS 455 HG3 -0.03 0.01 -0.13 -0.04 1.46 1.27 3kn5A1 LYS 455 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 3kn5A1 LYS 455 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.52 3kn5A1 LYS 455 HE2 -0.04 0.03 -0.16 -0.04 2.99 2.78 3kn5A1 LYS 455 HE3 -0.01 -0.02 -0.16 -0.04 2.99 2.76 3kn5A1 ILE 456 H -0.14 0.59 0.28 -0.55 8.25 8.42 3kn5A1 ILE 456 HA -0.48 0.25 0.96 -0.75 4.18 4.17 3kn5A1 ILE 456 HB -0.28 -0.02 0.11 -0.04 1.89 1.66 3kn5A1 ILE 456 HG12 -0.29 -0.02 -0.15 -0.04 1.49 0.99 3kn5A1 ILE 456 HG13 -0.20 -0.08 -0.34 -0.04 1.21 0.55 3kn5A1 ILE 456 HG23 -0.88 -0.01 -0.17 -0.04 0.93 -0.17 3kn5A1 ILE 456 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 3kn5A1 ILE 457 H -0.35 0.60 0.37 -0.55 8.25 8.32 3kn5A1 ILE 457 HA -0.08 0.30 1.14 -0.75 4.18 4.80 3kn5A1 ILE 457 HB -0.09 -0.08 -0.01 -0.04 1.89 1.67 3kn5A1 ILE 457 HG12 -0.08 -0.01 -0.36 -0.04 1.49 0.99 3kn5A1 ILE 457 HG13 -0.14 0.09 -0.28 -0.04 1.21 0.84 3kn5A1 ILE 457 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 3kn5A1 ILE 457 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 3kn5A1 SER 458 H 0.09 0.63 0.37 -0.55 8.46 9.00 3kn5A1 SER 458 HA 0.24 0.18 0.68 -0.75 4.49 4.84 3kn5A1 SER 458 HB2 0.23 0.04 0.18 -0.04 3.95 4.36 3kn5A1 SER 458 HB3 0.13 0.04 0.29 -0.04 3.93 4.34 3kn5A1 LYS 459 H -0.06 0.80 0.43 -0.55 8.42 9.03 3kn5A1 LYS 459 HA -0.03 0.03 0.40 -0.75 4.32 3.96 3kn5A1 LYS 459 HB2 -0.06 0.05 0.17 -0.04 1.87 1.98 3kn5A1 LYS 459 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 3kn5A1 LYS 459 HG2 -0.02 -0.07 -0.43 -0.04 1.46 0.90 3kn5A1 LYS 459 HG3 -0.01 0.25 -0.26 -0.04 1.46 1.40 3kn5A1 LYS 459 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 3kn5A1 LYS 459 HD3 0.04 -0.09 -0.06 -0.04 1.68 1.53 3kn5A1 LYS 459 HE2 0.10 0.16 -0.07 -0.04 2.99 3.15 3kn5A1 LYS 459 HE3 0.19 -0.06 -0.07 -0.04 2.99 3.00 3kn5A1 ARG 460 H -0.13 0.05 -0.30 -0.55 8.46 7.53 3kn5A1 ARG 460 HA -0.18 0.08 0.50 -0.75 4.34 3.99 3kn5A1 ARG 460 HB2 -0.31 -0.05 0.11 -0.04 1.90 1.61 3kn5A1 ARG 460 HB3 -0.77 0.04 -0.02 -0.04 1.80 1.01 3kn5A1 ARG 460 HG2 -0.74 0.01 0.01 -0.04 1.67 0.90 3kn5A1 ARG 460 HG3 -0.29 0.03 0.09 -0.04 1.67 1.46 3kn5A1 ARG 460 HD2 -0.12 -0.01 0.06 -0.04 3.22 3.10 3kn5A1 ARG 460 HD3 -0.12 -0.02 0.05 -0.04 3.22 3.09 3kn5A1 MET 461 H -0.17 0.53 -0.22 -0.55 8.47 8.06 3kn5A1 MET 461 HA -0.14 0.13 0.56 -0.75 4.52 4.32 3kn5A1 MET 461 HB2 -0.06 0.11 0.06 -0.04 2.15 2.22 3kn5A1 MET 461 HB3 -0.06 -0.06 0.16 -0.04 2.03 2.03 3kn5A1 MET 461 HG2 -0.29 -0.12 -0.01 -0.04 2.63 2.17 3kn5A1 MET 461 HG3 0.07 0.15 0.04 -0.04 2.56 2.79 3kn5A1 MET 461 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.06 3kn5A1 GLU 462 H -0.08 0.61 -0.54 -0.55 8.60 8.04 3kn5A1 GLU 462 HA -0.02 -0.01 0.11 -0.75 4.29 3.61 3kn5A1 GLU 462 HB2 -0.02 0.09 0.17 -0.04 2.09 2.28 3kn5A1 GLU 462 HB3 -0.03 0.03 0.08 -0.04 1.99 2.02 3kn5A1 GLU 462 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 3kn5A1 GLU 462 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.10 3kn5A1 ALA 463 H -0.04 0.18 -0.19 -0.55 8.40 7.80 3kn5A1 ALA 463 HA -0.02 0.07 0.41 -0.75 4.34 4.05 3kn5A1 ALA 463 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3kn5A1 ASN 464 H -0.04 0.19 -0.12 -0.55 8.53 8.02 3kn5A1 ASN 464 HA -0.02 0.12 0.47 -0.75 4.76 4.57 3kn5A1 ASN 464 HB2 -0.05 -0.05 0.14 -0.04 2.88 2.88 3kn5A1 ASN 464 HB3 -0.06 0.06 0.11 -0.04 2.79 2.86 3kn5A1 ASN 464 HD21 -0.17 0.51 0.16 -0.04 7.03 7.49 3kn5A1 ASN 464 HD22 -0.10 -0.13 -0.12 -0.04 7.74 7.35 3kn5A1 THR 465 H -0.03 0.36 -0.21 -0.55 8.28 7.85 3kn5A1 THR 465 HA -0.03 0.06 0.56 -0.75 4.39 4.22 3kn5A1 THR 465 HB -0.04 -0.03 -0.03 -0.04 4.32 4.18 3kn5A1 THR 465 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 3kn5A1 GLN 466 H -0.00 0.55 -0.15 -0.55 8.47 8.32 3kn5A1 GLN 466 HA 0.02 0.01 0.53 -0.75 4.36 4.16 3kn5A1 GLN 466 HB2 -0.00 0.18 0.17 -0.04 2.15 2.46 3kn5A1 GLN 466 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 3kn5A1 GLN 466 HG2 0.02 0.04 0.04 -0.04 2.40 2.45 3kn5A1 GLN 466 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.33 3kn5A1 GLN 466 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 3kn5A1 GLN 466 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.67 3kn5A1 LYS 467 H -0.01 0.34 -0.31 -0.55 8.42 7.89 3kn5A1 LYS 467 HA 0.01 0.02 0.41 -0.75 4.32 4.01 3kn5A1 LYS 467 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 3kn5A1 LYS 467 HB3 -0.00 0.26 0.23 -0.04 1.79 2.24 3kn5A1 LYS 467 HG2 0.03 -0.11 -0.09 -0.04 1.46 1.26 3kn5A1 LYS 467 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 3kn5A1 LYS 467 HD2 0.04 -0.15 -0.94 -0.04 1.69 0.60 3kn5A1 LYS 467 HD3 0.06 0.13 -0.39 -0.04 1.68 1.44 3kn5A1 LYS 467 HE2 -0.01 0.14 0.13 -0.04 2.99 3.21 3kn5A1 LYS 467 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3kn5A1 GLU 468 H -0.00 0.54 0.02 -0.55 8.60 8.61 3kn5A1 GLU 468 HA 0.05 0.11 0.40 -0.75 4.29 4.11 3kn5A1 GLU 468 HB2 -0.00 0.15 -0.04 -0.04 2.09 2.16 3kn5A1 GLU 468 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.04 3kn5A1 GLU 468 HG2 0.01 0.03 -0.38 -0.04 2.34 1.96 3kn5A1 GLU 468 HG3 0.09 -0.13 -0.22 -0.04 2.34 2.04 3kn5A1 ILE 469 H -0.01 0.62 -0.33 -0.55 8.25 7.98 3kn5A1 ILE 469 HA -0.04 -0.03 0.36 -0.75 4.18 3.72 3kn5A1 ILE 469 HB -0.00 0.13 0.13 -0.04 1.89 2.11 3kn5A1 ILE 469 HG12 -0.03 -0.08 -0.05 -0.04 1.49 1.29 3kn5A1 ILE 469 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 3kn5A1 ILE 469 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 3kn5A1 ILE 469 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 3kn5A1 THR 470 H -0.01 0.54 -0.16 -0.55 8.28 8.10 3kn5A1 THR 470 HA -0.03 0.01 0.43 -0.75 4.39 4.05 3kn5A1 THR 470 HB -0.01 0.12 0.14 -0.04 4.32 4.54 3kn5A1 THR 470 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 3kn5A1 ALA 471 H -0.01 0.70 -0.15 -0.55 8.40 8.40 3kn5A1 ALA 471 HA -0.00 0.04 0.27 -0.75 4.34 3.90 3kn5A1 ALA 471 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 3kn5A1 LEU 472 H -0.18 0.53 -0.25 -0.55 8.37 7.92 3kn5A1 LEU 472 HA -0.60 0.01 0.29 -0.75 4.35 3.30 3kn5A1 LEU 472 HB2 -0.17 0.14 0.09 -0.04 1.64 1.66 3kn5A1 LEU 472 HB3 -0.21 -0.06 -0.02 -0.04 1.64 1.31 3kn5A1 LEU 472 HG -0.64 -0.03 -0.03 -0.04 1.64 0.91 3kn5A1 LEU 472 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.71 3kn5A1 LEU 472 HD23 -0.29 -0.03 -0.07 -0.04 0.89 0.45 3kn5A1 LYS 473 H -0.10 0.43 -0.49 -0.55 8.42 7.71 3kn5A1 LYS 473 HA -0.07 0.07 0.69 -0.75 4.32 4.26 3kn5A1 LYS 473 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 3kn5A1 LYS 473 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.70 3kn5A1 LYS 473 HG2 -0.07 -0.06 -0.10 -0.04 1.46 1.20 3kn5A1 LYS 473 HG3 -0.06 0.48 0.04 -0.04 1.46 1.89 3kn5A1 LYS 473 HD2 -0.04 -0.06 -0.10 -0.04 1.69 1.45 3kn5A1 LYS 473 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 3kn5A1 LYS 473 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 3kn5A1 LYS 473 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 3kn5A1 LEU 474 H -0.05 0.65 0.08 -0.55 8.37 8.50 3kn5A1 LEU 474 HA -0.02 0.03 0.65 -0.75 4.35 4.26 3kn5A1 LEU 474 HB2 -0.03 0.08 0.10 -0.04 1.64 1.76 3kn5A1 LEU 474 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 3kn5A1 LEU 474 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 3kn5A1 LEU 474 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 3kn5A1 LEU 474 HD23 -0.01 0.00 0.07 -0.04 0.89 0.91 3kn5A1 CYS 475 H -0.08 0.30 -0.35 -0.55 8.50 7.83 3kn5A1 CYS 475 HA 0.02 0.11 0.41 -0.75 4.58 4.37 3kn5A1 CYS 475 HB2 -0.14 0.06 -0.04 -0.04 2.97 2.80 3kn5A1 CYS 475 HB3 0.07 -0.11 0.05 -0.04 2.97 2.94 3kn5A1 GLU 476 H -0.00 0.19 -0.66 -0.55 8.60 7.59 3kn5A1 GLU 476 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 3kn5A1 GLU 476 HB2 -0.03 0.06 0.21 -0.04 2.09 2.29 3kn5A1 GLU 476 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3kn5A1 GLU 476 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.17 3kn5A1 GLU 476 HG3 -0.04 -0.05 0.09 -0.04 2.34 2.30 3kn5A1 GLY 477 H 0.01 0.13 0.11 -0.55 8.43 8.14 3kn5A1 GLY 477 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.75 3kn5A1 GLY 477 HA3 -0.00 0.22 0.81 -0.51 4.01 4.53 3kn5A1 HIS 478 H 0.08 0.42 -0.16 -0.55 8.41 8.21 3kn5A1 HIS 478 HA -0.16 0.11 0.56 -0.75 4.63 4.38 3kn5A1 HIS 478 HB2 -0.34 0.09 0.08 -0.04 3.26 3.05 3kn5A1 HIS 478 HB3 0.02 0.02 0.11 -0.04 3.20 3.30 3kn5A1 HIS 478 HD2 -0.24 0.04 -0.02 -0.04 6.97 6.70 3kn5A1 HIS 478 HE1 -0.04 0.09 0.01 -0.04 7.75 7.77 3kn5A1 PRO 479 HA -0.01 0.09 0.34 -0.51 4.44 4.34 3kn5A1 PRO 479 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 3kn5A1 PRO 479 HB3 -0.07 0.02 0.14 -0.04 2.02 2.07 3kn5A1 PRO 479 HG2 -0.37 -0.01 0.09 -0.04 2.03 1.70 3kn5A1 PRO 479 HG3 -0.23 0.03 0.10 -0.04 2.03 1.89 3kn5A1 PRO 479 HD2 -0.85 0.04 0.27 -0.04 3.68 3.10 3kn5A1 PRO 479 HD3 -0.25 0.24 0.27 -0.04 3.65 3.87 3kn5A1 ASN 480 H 0.69 0.03 -0.47 -0.55 8.53 8.24 3kn5A1 ASN 480 HA 0.08 0.36 0.88 -0.75 4.76 5.32 3kn5A1 ASN 480 HB2 0.21 -0.03 0.04 -0.04 2.88 3.06 3kn5A1 ASN 480 HB3 0.04 -0.03 0.10 -0.04 2.79 2.85 3kn5A1 ASN 480 HD21 0.01 -0.07 0.01 -0.04 7.03 6.93 3kn5A1 ASN 480 HD22 0.01 0.47 0.11 -0.04 7.74 8.29 3kn5A1 ILE 481 H 0.15 0.53 -0.23 -0.55 8.25 8.15 3kn5A1 ILE 481 HA 0.12 0.02 0.97 -0.75 4.18 4.53 3kn5A1 ILE 481 HB 0.11 0.10 0.07 -0.04 1.89 2.13 3kn5A1 ILE 481 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.49 3kn5A1 ILE 481 HG13 -0.07 -0.17 -0.39 -0.04 1.21 0.54 3kn5A1 ILE 481 HG23 0.13 0.04 -0.12 -0.04 0.93 0.95 3kn5A1 ILE 481 HD13 0.08 0.04 -0.00 -0.04 0.88 0.96 3kn5A1 VAL 482 H 0.15 0.54 0.17 -0.55 8.24 8.55 3kn5A1 VAL 482 HA 0.06 -0.00 0.21 -0.75 4.13 3.64 3kn5A1 VAL 482 HB 0.10 0.04 -0.05 -0.04 2.12 2.17 3kn5A1 VAL 482 HG13 0.17 -0.02 -0.01 -0.04 0.97 1.07 3kn5A1 VAL 482 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.88 3kn5A1 LYS 483 H 0.01 0.05 0.15 -0.55 8.42 8.08 3kn5A1 LYS 483 HA -0.08 0.22 0.76 -0.75 4.32 4.45 3kn5A1 LYS 483 HB2 -0.07 0.10 0.04 -0.04 1.87 1.90 3kn5A1 LYS 483 HB3 -0.08 -0.08 0.14 -0.04 1.79 1.74 3kn5A1 LYS 483 HG2 -0.27 -0.01 -0.08 -0.04 1.46 1.06 3kn5A1 LYS 483 HG3 -0.84 -0.13 -0.38 -0.04 1.46 0.08 3kn5A1 LYS 483 HD2 -0.29 0.20 -0.31 -0.04 1.69 1.26 3kn5A1 LYS 483 HD3 -0.17 -0.08 0.04 -0.04 1.68 1.43 3kn5A1 LYS 483 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 3kn5A1 LYS 483 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 3kn5A1 LEU 484 H -0.12 0.28 0.12 -0.55 8.37 8.10 3kn5A1 LEU 484 HA -0.05 0.04 0.73 -0.75 4.35 4.31 3kn5A1 LEU 484 HB2 -0.07 -0.03 -0.04 -0.04 1.64 1.46 3kn5A1 LEU 484 HB3 -0.09 0.08 0.08 -0.04 1.64 1.66 3kn5A1 LEU 484 HG -0.06 0.01 -0.40 -0.04 1.64 1.15 3kn5A1 LEU 484 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.72 3kn5A1 LEU 484 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 3kn5A1 HIS 485 H 0.04 0.64 0.34 -0.55 8.41 8.88 3kn5A1 HIS 485 HA -0.01 0.12 0.55 -0.75 4.63 4.53 3kn5A1 HIS 485 HB2 -0.09 0.11 0.09 -0.04 3.26 3.33 3kn5A1 HIS 485 HB3 -0.10 -0.05 -0.05 -0.04 3.20 2.95 3kn5A1 HIS 485 HD2 0.25 -0.02 -0.31 -0.04 6.97 6.84 3kn5A1 HIS 485 HE1 0.11 0.01 -0.05 -0.04 7.75 7.78 3kn5A1 GLU 486 H 0.01 0.25 0.24 -0.55 8.60 8.56 3kn5A1 GLU 486 HA -0.12 0.23 0.78 -0.75 4.29 4.43 3kn5A1 GLU 486 HB2 0.00 -0.09 -0.09 -0.04 2.09 1.87 3kn5A1 GLU 486 HB3 -0.41 0.05 0.03 -0.04 1.99 1.61 3kn5A1 GLU 486 HG2 -0.05 0.27 -0.27 -0.04 2.34 2.25 3kn5A1 GLU 486 HG3 0.00 -0.10 -0.37 -0.04 2.34 1.83 3kn5A1 VAL 487 H -0.29 0.25 0.17 -0.55 8.24 7.82 3kn5A1 VAL 487 HA -0.09 0.36 1.07 -0.75 4.13 4.71 3kn5A1 VAL 487 HB -0.09 -0.01 0.06 -0.04 2.12 2.04 3kn5A1 VAL 487 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 3kn5A1 VAL 487 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 3kn5A1 PHE 488 H 0.08 0.58 0.37 -0.55 8.34 8.81 3kn5A1 PHE 488 HA 0.07 0.21 0.89 -0.75 4.62 5.04 3kn5A1 PHE 488 HB2 0.05 -0.05 0.00 -0.04 3.15 3.12 3kn5A1 PHE 488 HB3 0.02 -0.09 -0.03 -0.04 3.06 2.92 3kn5A1 PHE 488 HD2 0.07 -0.02 -0.19 -0.04 7.28 7.10 3kn5A1 PHE 488 HE2 -0.07 0.02 -0.16 -0.04 7.38 7.13 3kn5A1 PHE 488 HZ -0.09 0.02 -0.11 -0.04 7.32 7.10 3kn5A1 HIS 489 H 0.34 0.24 0.20 -0.55 8.41 8.65 3kn5A1 HIS 489 HA 0.23 0.26 1.11 -0.75 4.63 5.47 3kn5A1 HIS 489 HB2 0.10 -0.02 0.09 -0.04 3.26 3.39 3kn5A1 HIS 489 HB3 0.09 0.07 -0.02 -0.04 3.20 3.30 3kn5A1 HIS 489 HD2 0.03 -0.00 -0.22 -0.04 6.97 6.72 3kn5A1 HIS 489 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 3kn5A1 ASP 490 H 0.29 0.71 0.32 -0.55 8.40 9.17 3kn5A1 ASP 490 HA 0.18 0.21 0.32 -0.75 4.63 4.59 3kn5A1 ASP 490 HB2 0.17 -0.01 0.28 -0.04 2.71 3.10 3kn5A1 ASP 490 HB3 0.25 0.02 0.14 -0.04 2.70 3.07 3kn5A1 GLN 491 H 0.09 0.16 0.16 -0.55 8.47 8.33 3kn5A1 GLN 491 HA 0.04 0.14 0.29 -0.75 4.36 4.08 3kn5A1 GLN 491 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 3kn5A1 GLN 491 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 3kn5A1 GLN 491 HG2 0.03 0.05 0.03 -0.04 2.40 2.46 3kn5A1 GLN 491 HG3 0.05 -0.03 0.05 -0.04 2.39 2.43 3kn5A1 GLN 491 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3kn5A1 GLN 491 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3kn5A1 LEU 492 H -0.01 -0.06 -0.16 -0.55 8.37 7.60 3kn5A1 LEU 492 HA -0.17 0.18 0.79 -0.75 4.35 4.39 3kn5A1 LEU 492 HB2 -0.19 -0.06 0.11 -0.04 1.64 1.46 3kn5A1 LEU 492 HB3 -0.91 0.02 -0.03 -0.04 1.64 0.68 3kn5A1 LEU 492 HG -0.07 0.01 0.01 -0.04 1.64 1.55 3kn5A1 LEU 492 HD13 -0.12 0.00 0.01 -0.04 0.93 0.79 3kn5A1 LEU 492 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.64 3kn5A1 HIS 493 H 0.01 -0.02 -0.04 -0.55 8.41 7.81 3kn5A1 HIS 493 HA -0.15 0.30 1.17 -0.75 4.63 5.20 3kn5A1 HIS 493 HB2 -0.58 -0.11 -0.10 -0.04 3.26 2.44 3kn5A1 HIS 493 HB3 -0.71 0.10 -0.04 -0.04 3.20 2.51 3kn5A1 HIS 493 HD2 0.09 -0.02 -0.11 -0.04 6.97 6.88 3kn5A1 HIS 493 HE1 -0.00 0.01 -0.11 -0.04 7.75 7.61 3kn5A1 THR 494 H -0.16 0.68 0.34 -0.55 8.28 8.59 3kn5A1 THR 494 HA -0.16 0.26 1.03 -0.75 4.39 4.76 3kn5A1 THR 494 HB -0.13 -0.04 0.06 -0.04 4.32 4.16 3kn5A1 THR 494 HG23 -0.33 0.02 -0.08 -0.04 1.22 0.79 3kn5A1 PHE 495 H 0.06 0.74 0.31 -0.55 8.34 8.89 3kn5A1 PHE 495 HA -0.21 0.26 0.95 -0.75 4.62 4.86 3kn5A1 PHE 495 HB2 0.02 -0.10 0.08 -0.04 3.15 3.11 3kn5A1 PHE 495 HB3 -0.45 0.03 -0.13 -0.04 3.06 2.47 3kn5A1 PHE 495 HD2 -0.59 0.09 -0.30 -0.04 7.28 6.45 3kn5A1 PHE 495 HE2 -0.23 -0.01 -0.18 -0.04 7.38 6.93 3kn5A1 PHE 495 HZ 0.08 -0.01 -0.12 -0.04 7.32 7.22 3kn5A1 LEU 496 H -0.05 0.62 0.25 -0.55 8.37 8.64 3kn5A1 LEU 496 HA -0.00 0.28 1.03 -0.75 4.35 4.90 3kn5A1 LEU 496 HB2 -0.03 -0.01 0.20 -0.04 1.64 1.76 3kn5A1 LEU 496 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 3kn5A1 LEU 496 HG -0.04 0.07 -0.05 -0.04 1.64 1.58 3kn5A1 LEU 496 HD13 -0.07 0.04 -0.32 -0.04 0.93 0.53 3kn5A1 LEU 496 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 3kn5A1 VAL 497 H 0.03 0.72 0.23 -0.55 8.24 8.66 3kn5A1 VAL 497 HA 0.04 0.26 1.03 -0.75 4.13 4.70 3kn5A1 VAL 497 HB -0.04 -0.08 0.17 -0.04 2.12 2.12 3kn5A1 VAL 497 HG13 -0.29 0.01 -0.15 -0.04 0.97 0.50 3kn5A1 VAL 497 HG23 -0.16 -0.01 -0.21 -0.04 0.95 0.53 3kn5A1 MET 498 H 0.13 0.51 0.25 -0.55 8.47 8.80 3kn5A1 MET 498 HA 0.14 0.19 0.90 -0.75 4.52 5.00 3kn5A1 MET 498 HB2 0.13 0.01 -0.10 -0.04 2.15 2.15 3kn5A1 MET 498 HB3 0.10 0.05 0.03 -0.04 2.03 2.16 3kn5A1 MET 498 HG2 0.07 0.03 -0.14 -0.04 2.63 2.55 3kn5A1 MET 498 HG3 0.07 -0.05 -0.12 -0.04 2.56 2.42 3kn5A1 MET 498 HE3 0.03 0.07 -0.31 -0.04 2.10 1.84 3kn5A1 GLU 499 H 0.21 0.37 0.23 -0.55 8.60 8.87 3kn5A1 GLU 499 HA 0.39 0.07 0.65 -0.75 4.29 4.64 3kn5A1 GLU 499 HB2 0.19 0.07 0.07 -0.04 2.09 2.37 3kn5A1 GLU 499 HB3 0.40 0.04 0.14 -0.04 1.99 2.53 3kn5A1 GLU 499 HG2 0.11 -0.07 0.12 -0.04 2.34 2.46 3kn5A1 GLU 499 HG3 0.10 0.01 -0.28 -0.04 2.34 2.14 3kn5A1 LEU 500 H 0.01 0.23 0.21 -0.55 8.37 8.28 3kn5A1 LEU 500 HA 0.08 0.03 0.50 -0.75 4.35 4.20 3kn5A1 LEU 500 HB2 -0.05 0.14 0.02 -0.04 1.64 1.71 3kn5A1 LEU 500 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.57 3kn5A1 LEU 500 HG 0.05 0.05 -0.40 -0.04 1.64 1.30 3kn5A1 LEU 500 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 3kn5A1 LEU 500 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 3kn5A1 LEU 501 H 0.06 0.19 0.06 -0.55 8.37 8.13 3kn5A1 LEU 501 HA 0.05 0.12 0.89 -0.75 4.35 4.66 3kn5A1 LEU 501 HB2 0.05 -0.04 0.08 -0.04 1.64 1.68 3kn5A1 LEU 501 HB3 0.05 0.15 -0.21 -0.04 1.64 1.59 3kn5A1 LEU 501 HG 0.07 0.07 -0.14 -0.04 1.64 1.60 3kn5A1 LEU 501 HD13 0.04 0.01 -0.21 -0.04 0.93 0.72 3kn5A1 LEU 501 HD23 0.07 0.01 -0.42 -0.04 0.89 0.51 3kn5A1 ASN 502 H 0.04 0.15 0.14 -0.55 8.53 8.32 3kn5A1 ASN 502 HA 0.04 0.21 0.71 -0.75 4.76 4.96 3kn5A1 ASN 502 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 3kn5A1 ASN 502 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 3kn5A1 ASN 502 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 3kn5A1 ASN 502 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 3kn5A1 GLY 503 H 0.09 0.50 -0.10 -0.55 8.43 8.37 3kn5A1 GLY 503 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 3kn5A1 GLY 503 HA3 0.16 -0.02 -0.12 -0.51 4.01 3.53 3kn5A1 GLY 504 H 0.08 0.08 -0.31 -0.55 8.43 7.73 3kn5A1 GLY 504 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 3kn5A1 GLY 504 HA3 0.07 0.19 0.65 -0.51 4.01 4.41 3kn5A1 GLU 505 H 0.05 0.07 0.14 -0.55 8.60 8.31 3kn5A1 GLU 505 HA 0.02 0.32 0.65 -0.75 4.29 4.53 3kn5A1 GLU 505 HB2 0.02 -0.05 0.15 -0.04 2.09 2.16 3kn5A1 GLU 505 HB3 -0.01 -0.12 0.05 -0.04 1.99 1.87 3kn5A1 GLU 505 HG2 -0.04 0.14 0.11 -0.04 2.34 2.51 3kn5A1 GLU 505 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 3kn5A1 LEU 506 H -0.07 0.57 0.30 -0.55 8.37 8.63 3kn5A1 LEU 506 HA 0.42 0.10 0.34 -0.75 4.35 4.46 3kn5A1 LEU 506 HB2 -0.17 0.08 0.09 -0.04 1.64 1.60 3kn5A1 LEU 506 HB3 -0.31 -0.04 0.21 -0.04 1.64 1.45 3kn5A1 LEU 506 HG 0.14 -0.03 -0.34 -0.04 1.64 1.36 3kn5A1 LEU 506 HD13 0.24 0.00 -0.06 -0.04 0.93 1.07 3kn5A1 LEU 506 HD23 -0.18 0.00 -0.05 -0.04 0.89 0.62 3kn5A1 PHE 507 H -0.04 0.13 -0.07 -0.55 8.34 7.80 3kn5A1 PHE 507 HA -0.04 0.10 0.39 -0.75 4.62 4.31 3kn5A1 PHE 507 HB2 0.01 -0.03 0.00 -0.04 3.15 3.09 3kn5A1 PHE 507 HB3 -0.01 0.06 -0.04 -0.04 3.06 3.03 3kn5A1 PHE 507 HD2 0.00 -0.00 -0.14 -0.04 7.28 7.10 3kn5A1 PHE 507 HE2 0.04 0.03 -0.07 -0.04 7.38 7.34 3kn5A1 PHE 507 HZ 0.05 0.09 -0.02 -0.04 7.32 7.40 3kn5A1 GLU 508 H 0.12 0.04 -0.39 -0.55 8.60 7.82 3kn5A1 GLU 508 HA 0.04 0.08 0.47 -0.75 4.29 4.13 3kn5A1 GLU 508 HB2 0.06 0.11 0.08 -0.04 2.09 2.29 3kn5A1 GLU 508 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 3kn5A1 GLU 508 HG2 0.05 -0.10 0.00 -0.04 2.34 2.25 3kn5A1 GLU 508 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 3kn5A1 ARG 509 H 0.09 0.54 -0.19 -0.55 8.46 8.35 3kn5A1 ARG 509 HA -0.06 0.04 0.48 -0.75 4.34 4.06 3kn5A1 ARG 509 HB2 0.10 0.19 0.13 -0.04 1.90 2.27 3kn5A1 ARG 509 HB3 -0.15 -0.03 -0.09 -0.04 1.80 1.48 3kn5A1 ARG 509 HG2 -0.13 0.04 0.02 -0.04 1.67 1.57 3kn5A1 ARG 509 HG3 -0.62 -0.00 -0.08 -0.04 1.67 0.94 3kn5A1 ARG 509 HD2 -0.35 -0.03 -0.07 -0.04 3.22 2.73 3kn5A1 ARG 509 HD3 -0.19 -0.04 0.02 -0.04 3.22 2.97 3kn5A1 ILE 510 H 0.01 0.39 -0.11 -0.55 8.25 7.99 3kn5A1 ILE 510 HA -0.27 0.03 0.41 -0.75 4.18 3.59 3kn5A1 ILE 510 HB -0.17 0.03 0.01 -0.04 1.89 1.72 3kn5A1 ILE 510 HG12 -0.34 -0.03 -0.04 -0.04 1.49 1.04 3kn5A1 ILE 510 HG13 0.05 0.28 -0.03 -0.04 1.21 1.48 3kn5A1 ILE 510 HG23 -0.81 -0.01 -0.11 -0.04 0.93 -0.04 3kn5A1 ILE 510 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 3kn5A1 LYS 511 H -0.05 0.44 -0.32 -0.55 8.42 7.94 3kn5A1 LYS 511 HA -0.08 0.07 0.47 -0.75 4.32 4.03 3kn5A1 LYS 511 HB2 -0.02 0.13 0.17 -0.04 1.87 2.12 3kn5A1 LYS 511 HB3 -0.02 0.10 0.04 -0.04 1.79 1.87 3kn5A1 LYS 511 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 3kn5A1 LYS 511 HG3 -0.04 0.07 0.02 -0.04 1.46 1.47 3kn5A1 LYS 511 HD2 -0.02 0.10 -0.51 -0.04 1.69 1.21 3kn5A1 LYS 511 HD3 -0.03 -0.03 -0.16 -0.04 1.68 1.42 3kn5A1 LYS 511 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 3kn5A1 LYS 511 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 3kn5A1 LYS 512 H -0.05 0.26 -0.58 -0.55 8.42 7.49 3kn5A1 LYS 512 HA -0.03 0.03 0.33 -0.75 4.32 3.90 3kn5A1 LYS 512 HB2 -0.05 0.19 0.15 -0.04 1.87 2.12 3kn5A1 LYS 512 HB3 -0.03 -0.10 0.01 -0.04 1.79 1.63 3kn5A1 LYS 512 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.32 3kn5A1 LYS 512 HG3 -0.02 0.21 0.03 -0.04 1.46 1.63 3kn5A1 LYS 512 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 3kn5A1 LYS 512 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 3kn5A1 LYS 512 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3kn5A1 LYS 512 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 3kn5A1 LYS 513 H -0.06 0.29 -0.23 -0.55 8.42 7.87 3kn5A1 LYS 513 HA -0.00 0.03 0.70 -0.75 4.32 4.29 3kn5A1 LYS 513 HB2 0.06 -0.05 0.00 -0.04 1.87 1.84 3kn5A1 LYS 513 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 3kn5A1 LYS 513 HG2 -0.10 0.13 0.16 -0.04 1.46 1.62 3kn5A1 LYS 513 HG3 -0.02 -0.02 -0.10 -0.04 1.46 1.27 3kn5A1 LYS 513 HD2 -0.07 -0.10 -0.01 -0.04 1.69 1.47 3kn5A1 LYS 513 HD3 0.20 0.07 0.04 -0.04 1.68 1.95 3kn5A1 LYS 513 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kn5A1 LYS 513 HE3 -0.09 0.12 -0.14 -0.04 2.99 2.84 3kn5A1 LYS 514 H 0.03 0.10 0.19 -0.55 8.42 8.18 3kn5A1 LYS 514 HA 0.02 0.14 0.51 -0.75 4.32 4.23 3kn5A1 LYS 514 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 3kn5A1 LYS 514 HB3 0.05 -0.04 0.05 -0.04 1.79 1.82 3kn5A1 LYS 514 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3kn5A1 LYS 514 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 3kn5A1 LYS 514 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3kn5A1 LYS 514 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3kn5A1 LYS 514 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3kn5A1 LYS 514 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3kn5A1 HIS 515 H 0.13 0.07 -0.05 -0.55 8.41 8.01 3kn5A1 HIS 515 HA 0.04 0.22 0.99 -0.75 4.63 5.12 3kn5A1 HIS 515 HB2 0.01 0.02 -0.04 -0.04 3.26 3.21 3kn5A1 HIS 515 HB3 0.02 -0.04 0.11 -0.04 3.20 3.25 3kn5A1 HIS 515 HD2 -0.00 0.01 0.05 -0.04 6.97 6.99 3kn5A1 HIS 515 HE1 -0.05 -0.10 -0.06 -0.04 7.75 7.50 3kn5A1 PHE 516 H -0.23 0.26 0.16 -0.55 8.34 7.98 3kn5A1 PHE 516 HA -0.20 0.12 0.84 -0.75 4.62 4.63 3kn5A1 PHE 516 HB2 -0.09 0.14 -0.16 -0.04 3.15 3.00 3kn5A1 PHE 516 HB3 -0.13 -0.02 0.08 -0.04 3.06 2.95 3kn5A1 PHE 516 HD2 -0.05 0.02 0.00 -0.04 7.28 7.21 3kn5A1 PHE 516 HE2 0.06 0.11 -0.08 -0.04 7.38 7.42 3kn5A1 PHE 516 HZ 0.12 -0.03 -0.10 -0.04 7.32 7.28 3kn5A1 SER 517 H -0.58 0.12 0.16 -0.55 8.46 7.62 3kn5A1 SER 517 HA -0.30 0.36 1.06 -0.75 4.49 4.86 3kn5A1 SER 517 HB2 -0.09 -0.00 0.04 -0.04 3.95 3.86 3kn5A1 SER 517 HB3 -0.16 0.27 -0.36 -0.04 3.93 3.64 3kn5A1 GLU 518 H -0.08 0.30 0.14 -0.55 8.60 8.42 3kn5A1 GLU 518 HA 0.10 0.08 0.43 -0.75 4.29 4.15 3kn5A1 GLU 518 HB2 0.07 0.12 0.15 -0.04 2.09 2.38 3kn5A1 GLU 518 HB3 0.35 -0.00 0.08 -0.04 1.99 2.38 3kn5A1 GLU 518 HG2 0.19 0.06 0.10 -0.04 2.34 2.64 3kn5A1 GLU 518 HG3 0.07 0.09 0.13 -0.04 2.34 2.59 3kn5A1 THR 519 H -0.13 0.16 -0.25 -0.55 8.28 7.52 3kn5A1 THR 519 HA -0.23 0.15 0.38 -0.75 4.39 3.93 3kn5A1 THR 519 HB -0.11 0.08 0.06 -0.04 4.32 4.31 3kn5A1 THR 519 HG23 -0.08 0.04 -0.14 -0.04 1.22 1.01 3kn5A1 GLU 520 H -0.23 0.06 -0.21 -0.55 8.60 7.68 3kn5A1 GLU 520 HA -0.03 0.14 0.63 -0.75 4.29 4.27 3kn5A1 GLU 520 HB2 -0.48 -0.03 0.20 -0.04 2.09 1.74 3kn5A1 GLU 520 HB3 0.09 0.06 0.06 -0.04 1.99 2.16 3kn5A1 GLU 520 HG2 -0.04 0.08 0.03 -0.04 2.34 2.37 3kn5A1 GLU 520 HG3 -0.08 -0.10 0.01 -0.04 2.34 2.14 3kn5A1 ALA 521 H -0.36 0.57 -0.01 -0.55 8.40 8.05 3kn5A1 ALA 521 HA 0.29 0.03 0.33 -0.75 4.34 4.24 3kn5A1 ALA 521 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 3kn5A1 SER 522 H -0.18 0.45 -0.37 -0.55 8.46 7.81 3kn5A1 SER 522 HA -0.19 -0.00 0.47 -0.75 4.49 4.02 3kn5A1 SER 522 HB2 -1.58 -0.03 0.08 -0.04 3.95 2.38 3kn5A1 SER 522 HB3 -0.48 0.07 0.07 -0.04 3.93 3.55 3kn5A1 TYR 523 H 0.05 0.34 -0.19 -0.55 8.29 7.94 3kn5A1 TYR 523 HA -0.05 0.07 0.49 -0.75 4.56 4.31 3kn5A1 TYR 523 HB2 -0.05 0.08 0.19 -0.04 3.06 3.24 3kn5A1 TYR 523 HB3 0.00 0.10 0.22 -0.04 2.98 3.26 3kn5A1 TYR 523 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 3kn5A1 TYR 523 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 3kn5A1 ILE 524 H 0.23 0.47 -0.17 -0.55 8.25 8.23 3kn5A1 ILE 524 HA 0.09 0.06 0.50 -0.75 4.18 4.07 3kn5A1 ILE 524 HB 0.26 0.09 0.11 -0.04 1.89 2.31 3kn5A1 ILE 524 HG12 0.34 -0.02 -0.02 -0.04 1.49 1.75 3kn5A1 ILE 524 HG13 0.39 0.01 0.00 -0.04 1.21 1.58 3kn5A1 ILE 524 HG23 0.13 -0.02 -0.25 -0.04 0.93 0.76 3kn5A1 ILE 524 HD13 0.42 -0.00 -0.10 -0.04 0.88 1.16 3kn5A1 MET 525 H 0.15 0.64 -0.06 -0.55 8.47 8.65 3kn5A1 MET 525 HA 0.09 -0.03 0.38 -0.75 4.52 4.21 3kn5A1 MET 525 HB2 0.28 0.12 0.14 -0.04 2.15 2.65 3kn5A1 MET 525 HB3 0.26 0.09 0.10 -0.04 2.03 2.44 3kn5A1 MET 525 HG2 0.31 -0.02 -0.05 -0.04 2.63 2.83 3kn5A1 MET 525 HG3 0.17 -0.03 -0.10 -0.04 2.56 2.57 3kn5A1 MET 525 HE3 0.12 -0.01 -0.06 -0.04 2.10 2.11 3kn5A1 ARG 526 H -0.01 0.42 -0.59 -0.55 8.46 7.74 3kn5A1 ARG 526 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 3kn5A1 ARG 526 HB2 -0.05 0.15 0.11 -0.04 1.90 2.07 3kn5A1 ARG 526 HB3 -0.13 0.14 0.14 -0.04 1.80 1.91 3kn5A1 ARG 526 HG2 -0.08 -0.05 -0.12 -0.04 1.67 1.37 3kn5A1 ARG 526 HG3 -0.03 -0.09 0.07 -0.04 1.67 1.58 3kn5A1 ARG 526 HD2 -0.04 -0.14 0.04 -0.04 3.22 3.04 3kn5A1 ARG 526 HD3 -0.04 0.44 0.06 -0.04 3.22 3.64 3kn5A1 LYS 527 H -0.10 0.40 -0.10 -0.55 8.42 8.07 3kn5A1 LYS 527 HA -0.03 0.03 0.59 -0.75 4.32 4.16 3kn5A1 LYS 527 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 3kn5A1 LYS 527 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.77 3kn5A1 LYS 527 HG2 -0.22 -0.05 0.06 -0.04 1.46 1.21 3kn5A1 LYS 527 HG3 -0.33 0.31 0.19 -0.04 1.46 1.59 3kn5A1 LYS 527 HD2 -0.05 -0.03 0.07 -0.04 1.69 1.63 3kn5A1 LYS 527 HD3 -0.05 -0.02 0.06 -0.04 1.68 1.63 3kn5A1 LYS 527 HE2 -0.65 0.02 -0.00 -0.04 2.99 2.31 3kn5A1 LYS 527 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 3kn5A1 LEU 528 H -0.02 0.44 -0.23 -0.55 8.37 8.02 3kn5A1 LEU 528 HA -0.06 0.05 0.40 -0.75 4.35 3.98 3kn5A1 LEU 528 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 3kn5A1 LEU 528 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 3kn5A1 LEU 528 HG -0.02 0.21 -0.02 -0.04 1.64 1.76 3kn5A1 LEU 528 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.74 3kn5A1 LEU 528 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 3kn5A1 VAL 529 H -0.00 0.71 0.02 -0.55 8.24 8.42 3kn5A1 VAL 529 HA -0.03 -0.03 0.37 -0.75 4.13 3.69 3kn5A1 VAL 529 HB 0.01 0.11 0.09 -0.04 2.12 2.29 3kn5A1 VAL 529 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 3kn5A1 VAL 529 HG23 0.04 0.07 0.01 -0.04 0.95 1.03 3kn5A1 SER 530 H 0.00 0.52 -0.38 -0.55 8.46 8.05 3kn5A1 SER 530 HA 0.04 -0.03 0.44 -0.75 4.49 4.20 3kn5A1 SER 530 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 3kn5A1 SER 530 HB3 0.10 0.15 0.22 -0.04 3.93 4.35 3kn5A1 ALA 531 H -0.05 0.69 -0.03 -0.55 8.40 8.45 3kn5A1 ALA 531 HA -1.07 -0.04 0.37 -0.75 4.34 2.85 3kn5A1 ALA 531 HB3 -0.18 0.02 0.08 -0.04 1.41 1.29 3kn5A1 VAL 532 H -0.13 0.70 -0.13 -0.55 8.24 8.14 3kn5A1 VAL 532 HA -0.21 -0.01 0.40 -0.75 4.13 3.56 3kn5A1 VAL 532 HB -0.14 0.09 0.09 -0.04 2.12 2.12 3kn5A1 VAL 532 HG13 -0.42 -0.03 -0.11 -0.04 0.97 0.36 3kn5A1 VAL 532 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.80 3kn5A1 SER 533 H -0.09 0.73 -0.02 -0.55 8.46 8.53 3kn5A1 SER 533 HA -0.04 -0.07 0.51 -0.75 4.49 4.14 3kn5A1 SER 533 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 3kn5A1 SER 533 HB3 0.01 0.17 0.24 -0.04 3.93 4.32 3kn5A1 HIS 534 H 0.07 0.69 -0.12 -0.55 8.41 8.49 3kn5A1 HIS 534 HA 0.04 -0.01 0.46 -0.75 4.63 4.36 3kn5A1 HIS 534 HB2 0.15 -0.03 0.10 -0.04 3.26 3.43 3kn5A1 HIS 534 HB3 -0.11 0.15 0.17 -0.04 3.20 3.37 3kn5A1 HIS 534 HD2 0.07 -0.06 0.02 -0.04 6.97 6.96 3kn5A1 HIS 534 HE1 0.05 0.18 -0.14 -0.04 7.75 7.79 3kn5A1 MET 535 H -0.04 0.54 -0.04 -0.55 8.47 8.38 3kn5A1 MET 535 HA -0.07 0.02 0.34 -0.75 4.52 4.06 3kn5A1 MET 535 HB2 -0.10 0.07 0.22 -0.04 2.15 2.30 3kn5A1 MET 535 HB3 0.14 0.08 -0.01 -0.04 2.03 2.19 3kn5A1 MET 535 HG2 0.17 -0.02 -0.02 -0.04 2.63 2.72 3kn5A1 MET 535 HG3 0.01 0.31 0.06 -0.04 2.56 2.90 3kn5A1 MET 535 HE3 0.07 -0.01 -0.14 -0.04 2.10 1.99 3kn5A1 HIS 536 H -0.05 0.57 -0.11 -0.55 8.41 8.28 3kn5A1 HIS 536 HA 0.07 0.01 0.40 -0.75 4.63 4.36 3kn5A1 HIS 536 HB2 0.03 0.09 0.17 -0.04 3.26 3.51 3kn5A1 HIS 536 HB3 0.05 -0.09 0.05 -0.04 3.20 3.17 3kn5A1 HIS 536 HD2 0.02 0.51 0.08 -0.04 6.97 7.53 3kn5A1 HIS 536 HE1 -0.00 0.03 0.10 -0.04 7.75 7.83 3kn5A1 ASP 537 H 0.06 0.54 -0.16 -0.55 8.40 8.29 3kn5A1 ASP 537 HA 0.07 -0.04 0.48 -0.75 4.63 4.38 3kn5A1 ASP 537 HB2 0.07 0.02 0.14 -0.04 2.71 2.90 3kn5A1 ASP 537 HB3 0.01 0.17 0.16 -0.04 2.70 3.00 3kn5A1 VAL 538 H -0.07 0.43 -0.29 -0.55 8.24 7.76 3kn5A1 VAL 538 HA -0.02 0.16 0.95 -0.75 4.13 4.47 3kn5A1 VAL 538 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 3kn5A1 VAL 538 HG13 -0.14 0.02 -0.05 -0.04 0.97 0.75 3kn5A1 VAL 538 HG23 -0.18 0.06 -0.16 -0.04 0.95 0.62 3kn5A1 GLY 539 H 0.09 0.27 -0.27 -0.55 8.43 7.98 3kn5A1 GLY 539 HA2 0.14 0.00 0.27 -0.51 4.01 3.91 3kn5A1 GLY 539 HA3 0.03 0.08 0.49 -0.51 4.01 4.09 3kn5A1 VAL 540 H 0.18 0.62 0.08 -0.55 8.24 8.57 3kn5A1 VAL 540 HA 0.25 0.34 1.08 -0.75 4.13 5.05 3kn5A1 VAL 540 HB 0.15 -0.04 0.02 -0.04 2.12 2.21 3kn5A1 VAL 540 HG13 0.27 -0.04 -0.27 -0.04 0.97 0.88 3kn5A1 VAL 540 HG23 0.07 0.04 -0.21 -0.04 0.95 0.81 3kn5A1 VAL 541 H 0.19 0.59 0.19 -0.55 8.24 8.66 3kn5A1 VAL 541 HA 0.23 0.12 0.82 -0.75 4.13 4.54 3kn5A1 VAL 541 HB -0.06 -0.08 -0.04 -0.04 2.12 1.90 3kn5A1 VAL 541 HG13 -0.76 -0.02 -0.28 -0.04 0.97 -0.13 3kn5A1 VAL 541 HG23 -0.09 0.04 -0.04 -0.04 0.95 0.82 3kn5A1 HIS 542 H 0.21 0.05 0.08 -0.55 8.41 8.21 3kn5A1 HIS 542 HA -0.02 0.18 0.45 -0.75 4.63 4.49 3kn5A1 HIS 542 HB2 -0.11 0.10 -0.03 -0.04 3.26 3.18 3kn5A1 HIS 542 HB3 -0.05 -0.15 0.09 -0.04 3.20 3.05 3kn5A1 HIS 542 HD2 -1.10 0.00 -0.20 -0.04 6.97 5.63 3kn5A1 HIS 542 HE1 -0.11 0.15 -0.11 -0.04 7.75 7.63 3kn5A1 ARG 543 H 0.19 -0.01 0.03 -0.55 8.46 8.12 3kn5A1 ARG 543 HA 0.14 -0.04 0.21 -0.75 4.34 3.91 3kn5A1 ARG 543 HB2 0.10 0.43 -0.33 -0.04 1.90 2.06 3kn5A1 ARG 543 HB3 0.08 0.00 0.11 -0.04 1.80 1.96 3kn5A1 ARG 543 HG2 0.06 0.01 -0.02 -0.04 1.67 1.68 3kn5A1 ARG 543 HG3 0.06 -0.24 -0.31 -0.04 1.67 1.14 3kn5A1 ARG 543 HD2 0.03 -0.12 -0.16 -0.04 3.22 2.93 3kn5A1 ARG 543 HD3 0.08 0.27 -0.26 -0.04 3.22 3.27 3kn5A1 ASP 544 H 0.63 0.00 -0.46 -0.55 8.40 8.03 3kn5A1 ASP 544 HA 0.06 0.17 0.56 -0.75 4.63 4.67 3kn5A1 ASP 544 HB2 0.02 0.11 -0.32 -0.04 2.71 2.48 3kn5A1 ASP 544 HB3 0.26 0.06 0.05 -0.04 2.70 3.02 3kn5A1 LEU 545 H 0.10 0.10 -0.10 -0.55 8.37 7.92 3kn5A1 LEU 545 HA -0.33 0.19 0.48 -0.75 4.35 3.94 3kn5A1 LEU 545 HB2 0.02 -0.01 0.14 -0.04 1.64 1.75 3kn5A1 LEU 545 HB3 -0.13 0.07 0.03 -0.04 1.64 1.56 3kn5A1 LEU 545 HG -0.23 -0.24 -0.01 -0.04 1.64 1.12 3kn5A1 LEU 545 HD13 -0.05 0.01 0.05 -0.04 0.93 0.90 3kn5A1 LEU 545 HD23 -0.57 0.05 -0.06 -0.04 0.89 0.26 3kn5A1 LYS 546 H -0.21 0.49 0.12 -0.55 8.42 8.26 3kn5A1 LYS 546 HA -0.63 0.22 0.69 -0.75 4.32 3.85 3kn5A1 LYS 546 HB2 -0.27 0.00 0.03 -0.04 1.87 1.60 3kn5A1 LYS 546 HB3 -0.42 -0.06 0.05 -0.04 1.79 1.32 3kn5A1 LYS 546 HG2 -1.88 0.06 -0.11 -0.04 1.46 -0.51 3kn5A1 LYS 546 HG3 -0.56 -0.02 -0.29 -0.04 1.46 0.55 3kn5A1 LYS 546 HD2 -0.32 -0.04 -0.03 -0.04 1.69 1.27 3kn5A1 LYS 546 HD3 -0.29 0.03 -0.04 -0.04 1.68 1.34 3kn5A1 LYS 546 HE2 -0.15 0.08 -0.02 -0.04 2.99 2.85 3kn5A1 LYS 546 HE3 -0.13 -0.06 -0.03 -0.04 2.99 2.73 3kn5A1 PRO 547 HA -0.36 0.13 0.40 -0.51 4.44 4.10 3kn5A1 PRO 547 HB2 -0.28 0.00 0.02 -0.04 2.28 1.98 3kn5A1 PRO 547 HB3 -1.23 0.01 0.08 -0.04 2.02 0.84 3kn5A1 PRO 547 HG2 0.07 0.07 0.04 -0.04 2.03 2.17 3kn5A1 PRO 547 HG3 -0.15 0.10 0.05 -0.04 2.03 1.98 3kn5A1 PRO 547 HD2 -0.22 0.07 0.16 -0.04 3.68 3.65 3kn5A1 PRO 547 HD3 -0.22 0.22 0.18 -0.04 3.65 3.79 3kn5A1 GLU 548 H -0.13 0.14 -0.21 -0.55 8.60 7.86 3kn5A1 GLU 548 HA -0.06 0.03 0.42 -0.75 4.29 3.92 3kn5A1 GLU 548 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 3kn5A1 GLU 548 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 3kn5A1 GLU 548 HG2 -0.07 -0.08 -0.08 -0.04 2.34 2.07 3kn5A1 GLU 548 HG3 -0.02 0.07 -0.34 -0.04 2.34 2.01 3kn5A1 ASN 549 H -0.14 0.34 -0.56 -0.55 8.53 7.63 3kn5A1 ASN 549 HA -0.04 0.13 0.76 -0.75 4.76 4.85 3kn5A1 ASN 549 HB2 -0.13 0.05 0.20 -0.04 2.88 2.96 3kn5A1 ASN 549 HB3 -0.06 0.05 0.26 -0.04 2.79 3.00 3kn5A1 ASN 549 HD21 0.07 -0.11 0.04 -0.04 7.03 6.99 3kn5A1 ASN 549 HD22 0.08 0.48 0.23 -0.04 7.74 8.48 3kn5A1 LEU 550 H -0.14 0.38 -0.38 -0.55 8.37 7.68 3kn5A1 LEU 550 HA -0.14 0.34 1.02 -0.75 4.35 4.81 3kn5A1 LEU 550 HB2 -0.22 -0.08 0.21 -0.04 1.64 1.50 3kn5A1 LEU 550 HB3 -0.22 -0.01 -0.02 -0.04 1.64 1.35 3kn5A1 LEU 550 HG -0.19 0.05 -0.35 -0.04 1.64 1.11 3kn5A1 LEU 550 HD13 -0.19 -0.03 -0.14 -0.04 0.93 0.53 3kn5A1 LEU 550 HD23 -0.17 0.04 -0.12 -0.04 0.89 0.60 3kn5A1 LEU 551 H -0.12 0.70 0.24 -0.55 8.37 8.64 3kn5A1 LEU 551 HA -0.05 0.22 0.94 -0.75 4.35 4.71 3kn5A1 LEU 551 HB2 -0.01 -0.01 -0.07 -0.04 1.64 1.50 3kn5A1 LEU 551 HB3 0.02 0.06 -0.18 -0.04 1.64 1.50 3kn5A1 LEU 551 HG 0.02 -0.04 -0.23 -0.04 1.64 1.35 3kn5A1 LEU 551 HD13 -0.03 0.04 -0.42 -0.04 0.93 0.48 3kn5A1 LEU 551 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 3kn5A1 PHE 552 H 0.20 0.60 0.07 -0.55 8.34 8.66 3kn5A1 PHE 552 HA 0.03 0.33 0.82 -0.75 4.62 5.05 3kn5A1 PHE 552 HB2 0.02 0.01 -0.17 -0.04 3.15 2.97 3kn5A1 PHE 552 HB3 0.03 0.05 -0.22 -0.04 3.06 2.87 3kn5A1 PHE 552 HD2 0.03 0.13 -0.43 -0.04 7.28 6.98 3kn5A1 PHE 552 HE2 0.06 0.01 -0.10 -0.04 7.38 7.30 3kn5A1 PHE 552 HZ 0.08 -0.04 -0.09 -0.04 7.32 7.22 3kn5A1 THR 553 H 0.17 0.65 0.11 -0.55 8.28 8.66 3kn5A1 THR 553 HA 0.08 -0.14 0.84 -0.75 4.39 4.42 3kn5A1 THR 553 HB 0.06 0.04 0.03 -0.04 4.32 4.41 3kn5A1 THR 553 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 3kn5A1 ASP 554 H 0.07 -0.12 -0.09 -0.55 8.40 7.71 3kn5A1 ASP 554 HA 0.04 0.12 -0.02 -0.75 4.63 4.02 3kn5A1 ASP 554 HB2 0.02 0.07 -0.01 -0.04 2.71 2.74 3kn5A1 ASP 554 HB3 0.03 0.13 -0.37 -0.04 2.70 2.45 3kn5A1 LEU 559 HA 0.13 0.10 0.09 -0.75 4.35 3.91 3kn5A1 LEU 559 HB2 0.05 -0.04 0.13 -0.04 1.64 1.74 3kn5A1 LEU 559 HB3 0.11 -0.04 0.05 -0.04 1.64 1.73 3kn5A1 LEU 559 HG -0.10 -0.02 0.02 -0.04 1.64 1.51 3kn5A1 LEU 559 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 3kn5A1 LEU 559 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 3kn5A1 GLU 560 H 0.13 0.15 0.02 -0.55 8.60 8.35 3kn5A1 GLU 560 HA 0.14 0.06 0.64 -0.75 4.29 4.38 3kn5A1 GLU 560 HB2 0.08 -0.09 0.09 -0.04 2.09 2.13 3kn5A1 GLU 560 HB3 0.05 0.19 -0.01 -0.04 1.99 2.18 3kn5A1 GLU 560 HG2 0.08 -0.01 0.03 -0.04 2.34 2.39 3kn5A1 GLU 560 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 3kn5A1 ILE 561 H 0.04 0.12 0.17 -0.55 8.25 8.02 3kn5A1 ILE 561 HA -0.47 0.14 0.71 -0.75 4.18 3.81 3kn5A1 ILE 561 HB -0.45 0.01 -0.01 -0.04 1.89 1.40 3kn5A1 ILE 561 HG12 -0.32 0.04 -0.18 -0.04 1.49 0.98 3kn5A1 ILE 561 HG13 -0.93 -0.00 -0.27 -0.04 1.21 -0.03 3kn5A1 ILE 561 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.72 3kn5A1 ILE 561 HD13 -0.30 -0.02 -0.13 -0.04 0.88 0.40 3kn5A1 LYS 562 H -0.21 0.42 0.18 -0.55 8.42 8.25 3kn5A1 LYS 562 HA -0.02 0.31 0.78 -0.75 4.32 4.64 3kn5A1 LYS 562 HB2 -0.01 0.03 -0.15 -0.04 1.87 1.70 3kn5A1 LYS 562 HB3 0.03 -0.06 -0.27 -0.04 1.79 1.44 3kn5A1 LYS 562 HG2 0.03 0.20 -0.20 -0.04 1.46 1.45 3kn5A1 LYS 562 HG3 0.02 -0.05 -0.46 -0.04 1.46 0.93 3kn5A1 LYS 562 HD2 0.05 -0.12 -0.23 -0.04 1.69 1.34 3kn5A1 LYS 562 HD3 0.05 -0.06 -0.64 -0.04 1.68 1.00 3kn5A1 LYS 562 HE2 0.05 -0.09 -0.13 -0.04 2.99 2.78 3kn5A1 LYS 562 HE3 0.05 0.46 -0.09 -0.04 2.99 3.37 3kn5A1 ILE 563 H 0.02 0.51 0.27 -0.55 8.25 8.50 3kn5A1 ILE 563 HA -0.07 0.27 0.99 -0.75 4.18 4.62 3kn5A1 ILE 563 HB 0.05 -0.02 0.18 -0.04 1.89 2.06 3kn5A1 ILE 563 HG12 -0.15 -0.00 -0.05 -0.04 1.49 1.25 3kn5A1 ILE 563 HG13 -0.08 0.04 -0.05 -0.04 1.21 1.09 3kn5A1 ILE 563 HG23 -0.24 0.00 -0.10 -0.04 0.93 0.55 3kn5A1 ILE 563 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 3kn5A1 ILE 564 H -0.00 0.56 0.29 -0.55 8.25 8.54 3kn5A1 ILE 564 HA 0.23 0.16 0.92 -0.75 4.18 4.73 3kn5A1 ILE 564 HB 0.10 -0.14 0.07 -0.04 1.89 1.88 3kn5A1 ILE 564 HG12 0.01 0.12 -0.06 -0.04 1.49 1.52 3kn5A1 ILE 564 HG13 0.04 0.01 -0.23 -0.04 1.21 0.99 3kn5A1 ILE 564 HG23 0.06 0.02 -0.25 -0.04 0.93 0.72 3kn5A1 ILE 564 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 3kn5A1 ASP 565 H 0.20 0.09 0.06 -0.55 8.40 8.20 3kn5A1 ASP 565 HA 0.11 -0.05 0.36 -0.75 4.63 4.30 3kn5A1 ASP 565 HB2 0.07 -0.01 -0.14 -0.04 2.71 2.59 3kn5A1 ASP 565 HB3 0.09 0.22 0.02 -0.04 2.70 2.98 3kn5A1 PHE 566 H 0.31 0.14 0.02 -0.55 8.34 8.26 3kn5A1 PHE 566 HA -0.25 0.24 0.67 -0.75 4.62 4.53 3kn5A1 PHE 566 HB2 -0.03 0.02 0.05 -0.04 3.15 3.15 3kn5A1 PHE 566 HB3 -0.05 0.05 0.14 -0.04 3.06 3.16 3kn5A1 PHE 566 HD2 0.01 -0.10 -0.19 -0.04 7.28 6.96 3kn5A1 PHE 566 HE2 0.08 0.05 -0.21 -0.04 7.38 7.26 3kn5A1 PHE 566 HZ 0.09 0.02 -0.14 -0.04 7.32 7.24 3kn5A1 GLY 567 H -0.03 0.02 -0.52 -0.55 8.43 7.35 3kn5A1 GLY 567 HA2 -0.12 0.04 0.34 -0.51 4.01 3.76 3kn5A1 GLY 567 HA3 -0.25 -0.01 0.21 -0.51 4.01 3.45 3kn5A1 PHE 568 H 0.03 0.10 -0.27 -0.55 8.34 7.65 3kn5A1 PHE 568 HA -0.01 0.17 0.73 -0.75 4.62 4.77 3kn5A1 PHE 568 HB2 -0.07 0.05 -0.06 -0.04 3.15 3.03 3kn5A1 PHE 568 HB3 -0.00 0.04 0.09 -0.04 3.06 3.15 3kn5A1 PHE 568 HD2 -0.01 0.05 -0.03 -0.04 7.28 7.25 3kn5A1 PHE 568 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 3kn5A1 PHE 568 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 3kn5A1 ALA 569 H -0.00 0.17 -0.41 -0.55 8.40 7.60 3kn5A1 ALA 569 HA 0.04 0.18 0.41 -0.75 4.34 4.21 3kn5A1 ALA 569 HB3 0.14 -0.04 0.05 -0.04 1.41 1.51 3kn5A1 ARG 570 H 0.12 0.40 0.28 -0.55 8.46 8.71 3kn5A1 ARG 570 HA 0.11 0.16 0.75 -0.75 4.34 4.60 3kn5A1 ARG 570 HB2 0.13 -0.18 -0.05 -0.04 1.90 1.76 3kn5A1 ARG 570 HB3 0.23 0.07 -0.10 -0.04 1.80 1.96 3kn5A1 ARG 570 HG2 0.09 0.03 -0.24 -0.04 1.67 1.51 3kn5A1 ARG 570 HG3 0.09 0.10 -0.21 -0.04 1.67 1.60 3kn5A1 ARG 570 HD2 0.08 -0.01 0.12 -0.04 3.22 3.37 3kn5A1 ARG 570 HD3 0.08 0.17 0.23 -0.04 3.22 3.65 3kn5A1 LEU 571 H 0.10 0.17 0.14 -0.55 8.37 8.23 3kn5A1 LEU 571 HA 0.15 0.37 1.07 -0.75 4.35 5.18 3kn5A1 LEU 571 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 3kn5A1 LEU 571 HB3 0.00 0.08 0.08 -0.04 1.64 1.77 3kn5A1 LEU 571 HG 0.06 -0.08 -0.15 -0.04 1.64 1.43 3kn5A1 LEU 571 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 3kn5A1 LEU 571 HD23 0.07 0.04 -0.13 -0.04 0.89 0.83 3kn5A1 LYS 572 H -0.12 0.51 0.28 -0.55 8.42 8.53 3kn5A1 LYS 572 HA -1.09 0.08 0.61 -0.75 4.32 3.17 3kn5A1 LYS 572 HB2 -0.90 -0.07 0.04 -0.04 1.87 0.89 3kn5A1 LYS 572 HB3 -0.24 0.02 0.20 -0.04 1.79 1.73 3kn5A1 LYS 572 HG2 -0.28 0.18 -0.42 -0.04 1.46 0.89 3kn5A1 LYS 572 HG3 -0.40 -0.06 -0.03 -0.04 1.46 0.92 3kn5A1 LYS 572 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.50 3kn5A1 LYS 572 HD3 -0.09 -0.03 -0.12 -0.04 1.68 1.40 3kn5A1 LYS 572 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3kn5A1 LYS 572 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 3kn5A1 PRO 573 HA -0.09 0.07 0.47 -0.51 4.44 4.38 3kn5A1 PRO 573 HB2 -0.08 0.01 0.28 -0.04 2.28 2.44 3kn5A1 PRO 573 HB3 -0.06 -0.01 0.53 -0.04 2.02 2.44 3kn5A1 PRO 573 HG2 -0.08 -0.04 -1.65 -0.04 2.03 0.22 3kn5A1 PRO 573 HG3 -0.08 0.10 12.22 -0.04 2.03 14.24 3kn5A1 PRO 573 HD2 -0.33 0.01 0.14 -0.04 3.68 3.46 3kn5A1 PRO 573 HD3 -0.33 0.31 0.49 -0.04 3.65 4.07 3kn5A1 PRO 574 HA -0.05 0.12 0.16 -0.51 4.44 4.16 3kn5A1 PRO 574 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.28 3kn5A1 PRO 574 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 3kn5A1 PRO 574 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 3kn5A1 PRO 574 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 3kn5A1 PRO 574 HD2 -0.05 0.04 0.20 -0.04 3.68 3.83 3kn5A1 PRO 574 HD3 -0.05 0.22 0.20 -0.04 3.65 3.97 3kn5A1 ASN 597 HA 0.04 -0.11 0.29 -0.75 4.76 4.23 3kn5A1 ASN 597 HB2 0.02 -0.00 0.10 -0.04 2.88 2.96 3kn5A1 ASN 597 HB3 0.03 0.02 0.04 -0.04 2.79 2.83 3kn5A1 ASN 597 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3kn5A1 ASN 597 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 3kn5A1 GLY 598 H 0.04 0.11 0.11 -0.55 8.43 8.14 3kn5A1 GLY 598 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 3kn5A1 GLY 598 HA3 0.03 0.15 0.68 -0.51 4.01 4.36 3kn5A1 TYR 599 H 0.16 0.08 -0.21 -0.55 8.29 7.77 3kn5A1 TYR 599 HA 0.01 0.05 0.34 -0.75 4.56 4.20 3kn5A1 TYR 599 HB2 -0.00 0.23 -0.01 -0.04 3.06 3.24 3kn5A1 TYR 599 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.01 3kn5A1 TYR 599 HD2 -0.01 0.01 -0.33 -0.04 7.15 6.77 3kn5A1 TYR 599 HE2 -0.02 0.05 -0.27 -0.04 6.85 6.58 3kn5A1 ASP 600 H -0.20 0.30 0.16 -0.55 8.40 8.11 3kn5A1 ASP 600 HA -0.10 0.16 0.92 -0.75 4.63 4.86 3kn5A1 ASP 600 HB2 -0.04 0.16 -0.18 -0.04 2.71 2.61 3kn5A1 ASP 600 HB3 -0.02 -0.08 0.18 -0.04 2.70 2.74 3kn5A1 GLU 601 H -0.23 0.30 0.08 -0.55 8.60 8.20 3kn5A1 GLU 601 HA -0.47 0.05 0.43 -0.75 4.29 3.55 3kn5A1 GLU 601 HB2 -0.16 0.03 0.06 -0.04 2.09 1.98 3kn5A1 GLU 601 HB3 -0.50 0.00 0.09 -0.04 1.99 1.54 3kn5A1 GLU 601 HG2 -0.72 0.01 -0.07 -0.04 2.34 1.52 3kn5A1 GLU 601 HG3 -0.24 0.05 -0.00 -0.04 2.34 2.11 3kn5A1 SER 602 H -0.02 0.12 -0.28 -0.55 8.46 7.73 3kn5A1 SER 602 HA 0.08 0.11 0.43 -0.75 4.49 4.35 3kn5A1 SER 602 HB2 0.11 0.14 0.05 -0.04 3.95 4.21 3kn5A1 SER 602 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 3kn5A1 CYS 603 H 0.07 0.30 -0.34 -0.55 8.50 7.98 3kn5A1 CYS 603 HA 0.27 0.12 0.45 -0.75 4.58 4.67 3kn5A1 CYS 603 HB2 0.09 0.15 0.18 -0.04 2.97 3.35 3kn5A1 CYS 603 HB3 0.19 -0.05 -0.01 -0.04 2.97 3.05 3kn5A1 ASP 604 H 0.13 0.25 -0.09 -0.55 8.40 8.14 3kn5A1 ASP 604 HA 0.10 -0.03 0.46 -0.75 4.63 4.40 3kn5A1 ASP 604 HB2 0.29 0.19 0.13 -0.04 2.71 3.28 3kn5A1 ASP 604 HB3 0.05 0.03 0.04 -0.04 2.70 2.78 3kn5A1 LEU 605 H 0.14 0.28 -0.27 -0.55 8.37 7.97 3kn5A1 LEU 605 HA 0.05 -0.02 0.39 -0.75 4.35 4.01 3kn5A1 LEU 605 HB2 0.11 0.10 0.17 -0.04 1.64 1.98 3kn5A1 LEU 605 HB3 0.08 0.13 -0.02 -0.04 1.64 1.79 3kn5A1 LEU 605 HG 0.14 -0.04 0.01 -0.04 1.64 1.71 3kn5A1 LEU 605 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 3kn5A1 LEU 605 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.76 3kn5A1 TRP 606 H 0.19 0.50 -0.14 -0.55 7.97 7.97 3kn5A1 TRP 606 HA -0.16 0.30 0.48 -0.75 4.62 4.49 3kn5A1 TRP 606 HB2 -0.18 0.11 0.12 -0.04 3.23 3.24 3kn5A1 TRP 606 HB3 -0.63 0.02 0.13 -0.04 3.23 2.71 3kn5A1 TRP 606 HD1 -0.09 0.22 -0.08 -0.04 7.22 7.23 3kn5A1 TRP 606 HE1 -0.05 0.15 -0.01 -0.04 10.20 10.26 3kn5A1 TRP 606 HE3 -1.03 0.02 -0.22 -0.04 7.59 6.32 3kn5A1 TRP 606 HZ2 -0.10 -0.01 -0.09 -0.04 7.44 7.20 3kn5A1 TRP 606 HZ3 -1.11 -0.05 -0.12 -0.04 7.13 5.80 3kn5A1 TRP 606 HH2 -0.29 0.01 -0.15 -0.04 7.19 6.72 3kn5A1 SER 607 H 0.07 0.44 -0.16 -0.55 8.46 8.27 3kn5A1 SER 607 HA -0.24 -0.01 0.37 -0.75 4.49 3.85 3kn5A1 SER 607 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 3kn5A1 SER 607 HB3 0.29 0.19 0.07 -0.04 3.93 4.44 3kn5A1 LEU 608 H -0.04 0.52 -0.21 -0.55 8.37 8.10 3kn5A1 LEU 608 HA -0.03 -0.02 0.38 -0.75 4.35 3.92 3kn5A1 LEU 608 HB2 -0.04 0.22 0.09 -0.04 1.64 1.88 3kn5A1 LEU 608 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 3kn5A1 LEU 608 HG -0.02 0.26 0.04 -0.04 1.64 1.87 3kn5A1 LEU 608 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 3kn5A1 LEU 608 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.69 3kn5A1 GLY 609 H -0.23 0.46 -0.44 -0.55 8.43 7.68 3kn5A1 GLY 609 HA2 -0.16 -0.05 0.39 -0.51 4.01 3.68 3kn5A1 GLY 609 HA3 -0.38 0.16 0.22 -0.51 4.01 3.50 3kn5A1 VAL 610 H -0.63 0.50 -0.04 -0.55 8.24 7.52 3kn5A1 VAL 610 HA -0.40 -0.02 0.41 -0.75 4.13 3.37 3kn5A1 VAL 610 HB -0.27 0.12 0.14 -0.04 2.12 2.08 3kn5A1 VAL 610 HG13 -0.05 -0.03 -0.05 -0.04 0.97 0.80 3kn5A1 VAL 610 HG23 -1.52 0.06 -0.01 -0.04 0.95 -0.56 3kn5A1 ILE 611 H -0.04 0.75 -0.15 -0.55 8.25 8.25 3kn5A1 ILE 611 HA 0.17 -0.05 0.37 -0.75 4.18 3.92 3kn5A1 ILE 611 HB 0.02 0.14 0.12 -0.04 1.89 2.12 3kn5A1 ILE 611 HG12 -0.07 -0.14 -0.10 -0.04 1.49 1.14 3kn5A1 ILE 611 HG13 0.09 0.00 0.01 -0.04 1.21 1.27 3kn5A1 ILE 611 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.70 3kn5A1 ILE 611 HD13 -0.03 0.05 -0.26 -0.04 0.88 0.61 3kn5A1 LEU 612 H 0.03 0.62 -0.19 -0.55 8.37 8.29 3kn5A1 LEU 612 HA 0.16 -0.01 0.43 -0.75 4.35 4.17 3kn5A1 LEU 612 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 3kn5A1 LEU 612 HB3 0.01 0.13 0.14 -0.04 1.64 1.87 3kn5A1 LEU 612 HG -0.03 -0.03 -0.22 -0.04 1.64 1.32 3kn5A1 LEU 612 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 3kn5A1 LEU 612 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 3kn5A1 TYR 613 H 0.15 0.70 -0.06 -0.55 8.29 8.53 3kn5A1 TYR 613 HA 0.38 -0.04 0.38 -0.75 4.56 4.53 3kn5A1 TYR 613 HB2 -0.10 0.05 0.10 -0.04 3.06 3.07 3kn5A1 TYR 613 HB3 -0.05 0.14 0.18 -0.04 2.98 3.21 3kn5A1 TYR 613 HD2 -0.08 0.14 -0.22 -0.04 7.15 6.95 3kn5A1 TYR 613 HE2 -0.34 -0.02 -0.40 -0.04 6.85 6.05 3kn5A1 THR 614 H 0.27 0.54 -0.14 -0.55 8.28 8.40 3kn5A1 THR 614 HA 0.12 0.08 0.54 -0.75 4.39 4.37 3kn5A1 THR 614 HB 0.36 0.05 0.06 -0.04 4.32 4.74 3kn5A1 THR 614 HG23 -0.26 -0.04 -0.22 -0.04 1.22 0.66 3kn5A1 MET 615 H 0.23 0.63 -0.09 -0.55 8.47 8.69 3kn5A1 MET 615 HA 0.06 -0.02 0.39 -0.75 4.52 4.19 3kn5A1 MET 615 HB2 0.25 0.16 0.20 -0.04 2.15 2.71 3kn5A1 MET 615 HB3 0.33 -0.06 -0.10 -0.04 2.03 2.16 3kn5A1 MET 615 HG2 0.42 -0.07 0.01 -0.04 2.63 2.95 3kn5A1 MET 615 HG3 0.41 0.07 -0.01 -0.04 2.56 2.99 3kn5A1 MET 615 HE3 0.23 -0.00 -0.07 -0.04 2.10 2.22 3kn5A1 LEU 616 H 0.01 0.46 -0.41 -0.55 8.37 7.88 3kn5A1 LEU 616 HA -0.02 0.07 0.63 -0.75 4.35 4.28 3kn5A1 LEU 616 HB2 -0.14 0.13 0.04 -0.04 1.64 1.63 3kn5A1 LEU 616 HB3 -0.21 -0.09 0.06 -0.04 1.64 1.36 3kn5A1 LEU 616 HG 0.08 0.21 -0.03 -0.04 1.64 1.87 3kn5A1 LEU 616 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.69 3kn5A1 LEU 616 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.90 3kn5A1 SER 617 H -0.32 0.24 -0.08 -0.55 8.46 7.75 3kn5A1 SER 617 HA -0.65 0.20 1.01 -0.75 4.49 4.30 3kn5A1 SER 617 HB2 -0.78 -0.09 -0.04 -0.04 3.95 2.99 3kn5A1 SER 617 HB3 -2.11 0.03 -0.13 -0.04 3.93 1.67 3kn5A1 GLY 618 H -0.22 0.73 0.22 -0.55 8.43 8.62 3kn5A1 GLY 618 HA2 -0.26 0.07 0.31 -0.51 4.01 3.61 3kn5A1 GLY 618 HA3 -0.18 0.04 0.64 -0.51 4.01 4.00 3kn5A1 GLN 619 H -0.07 0.07 -0.09 -0.55 8.47 7.84 3kn5A1 GLN 619 HA 0.04 0.21 0.85 -0.75 4.36 4.71 3kn5A1 GLN 619 HB2 0.03 -0.04 -0.17 -0.04 2.15 1.93 3kn5A1 GLN 619 HB3 0.27 0.05 -0.17 -0.04 2.02 2.14 3kn5A1 GLN 619 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.39 3kn5A1 GLN 619 HG3 0.01 0.14 -0.23 -0.04 2.39 2.27 3kn5A1 GLN 619 HE21 0.07 -0.08 -0.03 -0.04 6.97 6.89 3kn5A1 GLN 619 HE22 0.20 0.04 -0.08 -0.04 7.69 7.80 3kn5A1 VAL 620 H 0.12 0.12 0.06 -0.55 8.24 8.00 3kn5A1 VAL 620 HA 0.10 0.18 0.66 -0.75 4.13 4.31 3kn5A1 VAL 620 HB 0.07 -0.06 0.02 -0.04 2.12 2.10 3kn5A1 VAL 620 HG13 0.08 0.09 -0.16 -0.04 0.97 0.94 3kn5A1 VAL 620 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.88 3kn5A1 PRO 621 HA -1.27 -0.02 0.44 -0.51 4.44 3.08 3kn5A1 PRO 621 HB2 -0.42 0.06 -0.09 -0.04 2.28 1.79 3kn5A1 PRO 621 HB3 -1.26 0.04 0.03 -0.04 2.02 0.79 3kn5A1 PRO 621 HG2 -0.37 0.02 0.09 -0.04 2.03 1.73 3kn5A1 PRO 621 HG3 -0.68 0.05 0.10 -0.04 2.03 1.46 3kn5A1 PRO 621 HD2 -0.06 0.07 0.22 -0.04 3.68 3.87 3kn5A1 PRO 621 HD3 -0.02 0.28 0.24 -0.04 3.65 4.11 3kn5A1 PHE 622 H -0.58 0.05 0.18 -0.55 8.34 7.43 3kn5A1 PHE 622 HA -0.02 0.13 0.36 -0.75 4.62 4.34 3kn5A1 PHE 622 HB2 -0.01 0.19 0.03 -0.04 3.15 3.31 3kn5A1 PHE 622 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 3kn5A1 PHE 622 HD2 0.01 0.12 -0.40 -0.04 7.28 6.97 3kn5A1 PHE 622 HE2 0.15 0.00 -0.21 -0.04 7.38 7.28 3kn5A1 PHE 622 HZ 0.08 0.17 -0.08 -0.04 7.32 7.46 3kn5A1 GLN 623 H -0.01 0.14 -0.43 -0.55 8.47 7.63 3kn5A1 GLN 623 HA 0.06 0.10 0.12 -0.75 4.36 3.89 3kn5A1 GLN 623 HB2 0.06 0.16 0.00 -0.04 2.15 2.33 3kn5A1 GLN 623 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 3kn5A1 GLN 623 HG2 0.06 0.02 -0.04 -0.04 2.40 2.40 3kn5A1 GLN 623 HG3 0.04 -0.00 -0.23 -0.04 2.39 2.16 3kn5A1 GLN 623 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3kn5A1 GLN 623 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 3kn5A1 CYS 631 HA 0.03 -0.01 0.32 -0.75 4.58 4.17 3kn5A1 CYS 631 HB2 0.05 -0.53 -3.81 -0.04 2.97 -1.37 3kn5A1 CYS 631 HB3 0.05 0.01 2.26 -0.04 2.97 5.25 3kn5A1 THR 632 H 0.04 0.02 -0.38 -0.55 8.28 7.41 3kn5A1 THR 632 HA 0.03 0.25 0.82 -0.75 4.39 4.72 3kn5A1 THR 632 HB 0.03 -0.01 -0.04 -0.04 4.32 4.26 3kn5A1 THR 632 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 3kn5A1 SER 633 H 0.04 0.09 -0.02 -0.55 8.46 8.03 3kn5A1 SER 633 HA 0.03 0.08 0.37 -0.75 4.49 4.22 3kn5A1 SER 633 HB2 0.02 0.39 0.50 -0.04 3.95 4.82 3kn5A1 SER 633 HB3 0.02 -0.07 -0.20 -0.04 3.93 3.64 3kn5A1 ALA 634 H 0.04 0.25 0.15 -0.55 8.40 8.30 3kn5A1 ALA 634 HA 0.05 0.11 0.33 -0.75 4.34 4.07 3kn5A1 ALA 634 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 3kn5A1 VAL 635 H 0.02 0.07 -0.20 -0.55 8.24 7.59 3kn5A1 VAL 635 HA -0.01 0.15 0.56 -0.75 4.13 4.08 3kn5A1 VAL 635 HB -0.00 0.06 -0.02 -0.04 2.12 2.12 3kn5A1 VAL 635 HG13 0.00 0.01 0.01 -0.04 0.97 0.96 3kn5A1 VAL 635 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 3kn5A1 GLU 636 H 0.01 0.13 -0.25 -0.55 8.60 7.94 3kn5A1 GLU 636 HA -0.00 0.10 0.48 -0.75 4.29 4.10 3kn5A1 GLU 636 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 3kn5A1 GLU 636 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 3kn5A1 GLU 636 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.19 3kn5A1 GLU 636 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 3kn5A1 ILE 637 H 0.01 0.51 0.01 -0.55 8.25 8.22 3kn5A1 ILE 637 HA 0.00 0.14 0.45 -0.75 4.18 4.02 3kn5A1 ILE 637 HB -0.02 0.02 0.07 -0.04 1.89 1.93 3kn5A1 ILE 637 HG12 0.06 0.10 -0.01 -0.04 1.49 1.60 3kn5A1 ILE 637 HG13 0.03 0.23 0.01 -0.04 1.21 1.44 3kn5A1 ILE 637 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 3kn5A1 ILE 637 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.70 3kn5A1 MET 638 H -0.06 0.42 -0.27 -0.55 8.47 8.01 3kn5A1 MET 638 HA -0.20 0.03 0.32 -0.75 4.52 3.91 3kn5A1 MET 638 HB2 -0.08 0.07 0.21 -0.04 2.15 2.31 3kn5A1 MET 638 HB3 -0.06 0.08 0.15 -0.04 2.03 2.16 3kn5A1 MET 638 HG2 -0.05 -0.06 -0.08 -0.04 2.63 2.40 3kn5A1 MET 638 HG3 -0.06 0.06 0.11 -0.04 2.56 2.63 3kn5A1 MET 638 HE3 -0.07 0.00 0.01 -0.04 2.10 2.00 3kn5A1 LYS 639 H -0.05 0.39 -0.28 -0.55 8.42 7.92 3kn5A1 LYS 639 HA -0.04 0.01 0.50 -0.75 4.32 4.03 3kn5A1 LYS 639 HB2 -0.02 0.13 0.20 -0.04 1.87 2.14 3kn5A1 LYS 639 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 3kn5A1 LYS 639 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 3kn5A1 LYS 639 HG3 -0.02 0.02 0.06 -0.04 1.46 1.47 3kn5A1 LYS 639 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 3kn5A1 LYS 639 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.56 3kn5A1 LYS 639 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3kn5A1 LYS 639 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3kn5A1 LYS 640 H -0.05 0.50 -0.12 -0.55 8.42 8.20 3kn5A1 LYS 640 HA 0.03 -0.01 0.53 -0.75 4.32 4.12 3kn5A1 LYS 640 HB2 0.01 0.20 0.25 -0.04 1.87 2.29 3kn5A1 LYS 640 HB3 0.30 -0.03 0.02 -0.04 1.79 2.05 3kn5A1 LYS 640 HG2 0.10 -0.03 0.11 -0.04 1.46 1.60 3kn5A1 LYS 640 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 3kn5A1 LYS 640 HD2 0.08 -0.05 0.01 -0.04 1.69 1.69 3kn5A1 LYS 640 HD3 0.20 0.05 0.13 -0.04 1.68 2.02 3kn5A1 LYS 640 HE2 0.07 -0.02 -0.10 -0.04 2.99 2.90 3kn5A1 LYS 640 HE3 0.07 0.03 0.00 -0.04 2.99 3.05 3kn5A1 ILE 641 H -0.30 0.51 -0.17 -0.55 8.25 7.74 3kn5A1 ILE 641 HA -0.57 0.01 0.38 -0.75 4.18 3.24 3kn5A1 ILE 641 HB -0.39 0.11 0.23 -0.04 1.89 1.80 3kn5A1 ILE 641 HG12 -1.13 -0.03 -0.08 -0.04 1.49 0.21 3kn5A1 ILE 641 HG13 -0.66 0.14 -0.18 -0.04 1.21 0.46 3kn5A1 ILE 641 HG23 -0.76 0.00 -0.15 -0.04 0.93 -0.02 3kn5A1 ILE 641 HD13 -0.31 -0.00 -0.21 -0.04 0.88 0.32 3kn5A1 LYS 642 H -0.21 0.65 0.06 -0.55 8.42 8.36 3kn5A1 LYS 642 HA -0.17 0.00 0.33 -0.75 4.32 3.73 3kn5A1 LYS 642 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 3kn5A1 LYS 642 HB3 0.01 -0.06 0.04 -0.04 1.79 1.75 3kn5A1 LYS 642 HG2 0.17 -0.02 0.06 -0.04 1.46 1.63 3kn5A1 LYS 642 HG3 -0.06 0.26 0.13 -0.04 1.46 1.75 3kn5A1 LYS 642 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 3kn5A1 LYS 642 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 3kn5A1 LYS 642 HE2 -0.03 -0.00 -0.22 -0.04 2.99 2.70 3kn5A1 LYS 642 HE3 -0.02 0.04 0.05 -0.04 2.99 3.03 3kn5A1 LYS 643 H -0.03 0.29 -0.54 -0.55 8.42 7.59 3kn5A1 LYS 643 HA 0.01 0.04 0.41 -0.75 4.32 4.03 3kn5A1 LYS 643 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 3kn5A1 LYS 643 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 3kn5A1 LYS 643 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 3kn5A1 LYS 643 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 3kn5A1 LYS 643 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 3kn5A1 LYS 643 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 3kn5A1 LYS 643 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3kn5A1 LYS 643 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.87 3kn5A1 GLY 644 H 0.10 0.54 -0.21 -0.55 8.43 8.30 3kn5A1 GLY 644 HA2 0.42 0.06 0.35 -0.51 4.01 4.33 3kn5A1 GLY 644 HA3 0.14 0.00 0.68 -0.51 4.01 4.32 3kn5A1 ASP 645 H 0.24 0.85 0.11 -0.55 8.40 9.04 3kn5A1 ASP 645 HA -0.07 0.15 0.42 -0.75 4.63 4.38 3kn5A1 ASP 645 HB2 0.05 0.02 0.05 -0.04 2.71 2.78 3kn5A1 ASP 645 HB3 0.14 -0.08 0.26 -0.04 2.70 2.98 3kn5A1 PHE 646 H -0.53 0.50 -0.10 -0.55 8.34 7.67 3kn5A1 PHE 646 HA -0.34 0.06 0.90 -0.75 4.62 4.49 3kn5A1 PHE 646 HB2 -0.78 -0.04 0.03 -0.04 3.15 2.32 3kn5A1 PHE 646 HB3 -1.31 -0.01 -0.07 -0.04 3.06 1.64 3kn5A1 PHE 646 HD2 -0.29 -0.06 -0.31 -0.04 7.28 6.57 3kn5A1 PHE 646 HE2 0.07 -0.02 -0.14 -0.04 7.38 7.25 3kn5A1 PHE 646 HZ 0.01 0.07 -0.03 -0.04 7.32 7.33 3kn5A1 SER 647 H -0.24 0.15 0.16 -0.55 8.46 7.99 3kn5A1 SER 647 HA -0.40 0.25 0.92 -0.75 4.49 4.51 3kn5A1 SER 647 HB2 -0.11 -0.01 -0.04 -0.04 3.95 3.75 3kn5A1 SER 647 HB3 -0.13 -0.09 -0.05 -0.04 3.93 3.62 3kn5A1 PHE 648 H -0.18 0.21 0.01 -0.55 8.34 7.82 3kn5A1 PHE 648 HA -1.40 0.21 0.81 -0.75 4.62 3.49 3kn5A1 PHE 648 HB2 -0.38 0.01 0.16 -0.04 3.15 2.89 3kn5A1 PHE 648 HB3 -0.87 0.03 0.12 -0.04 3.06 2.30 3kn5A1 PHE 648 HD2 -1.91 0.00 -0.04 -0.04 7.28 5.29 3kn5A1 PHE 648 HE2 -0.38 0.02 -0.09 -0.04 7.38 6.89 3kn5A1 PHE 648 HZ -0.04 0.03 -0.13 -0.04 7.32 7.14 3kn5A1 GLU 649 H -0.01 0.17 -0.28 -0.55 8.60 7.93 3kn5A1 GLU 649 HA 0.10 0.21 0.81 -0.75 4.29 4.67 3kn5A1 GLU 649 HB2 0.01 -0.02 -0.05 -0.04 2.09 1.99 3kn5A1 GLU 649 HB3 0.05 0.01 -0.05 -0.04 1.99 1.96 3kn5A1 GLU 649 HG2 0.03 0.03 -0.02 -0.04 2.34 2.33 3kn5A1 GLU 649 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 3kn5A1 GLY 650 H 0.10 0.15 0.09 -0.55 8.43 8.23 3kn5A1 GLY 650 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 3kn5A1 GLY 650 HA3 0.12 0.21 0.82 -0.51 4.01 4.65 3kn5A1 GLU 651 H 0.03 0.21 0.16 -0.55 8.60 8.45 3kn5A1 GLU 651 HA 0.03 0.10 0.45 -0.75 4.29 4.12 3kn5A1 GLU 651 HB2 -0.01 0.07 0.04 -0.04 2.09 2.16 3kn5A1 GLU 651 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3kn5A1 GLU 651 HG2 0.01 -0.05 0.15 -0.04 2.34 2.40 3kn5A1 GLU 651 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 3kn5A1 ALA 652 H -0.03 0.08 -0.21 -0.55 8.40 7.69 3kn5A1 ALA 652 HA -0.18 0.07 0.40 -0.75 4.34 3.87 3kn5A1 ALA 652 HB3 -0.33 0.04 0.05 -0.04 1.41 1.13 3kn5A1 TRP 653 H 0.13 0.23 -0.55 -0.55 7.97 7.24 3kn5A1 TRP 653 HA -0.03 0.14 0.69 -0.75 4.62 4.67 3kn5A1 TRP 653 HB2 0.03 0.08 -0.42 -0.04 3.23 2.88 3kn5A1 TRP 653 HB3 0.06 0.06 -0.01 -0.04 3.23 3.29 3kn5A1 TRP 653 HD1 -0.02 0.24 -0.18 -0.04 7.22 7.21 3kn5A1 TRP 653 HE1 -0.30 0.01 -0.06 -0.04 10.20 9.81 3kn5A1 TRP 653 HE3 -0.05 -0.02 0.02 -0.04 7.59 7.50 3kn5A1 TRP 653 HZ2 -1.92 0.03 -0.05 -0.04 7.44 5.46 3kn5A1 TRP 653 HZ3 -0.15 -0.08 -0.09 -0.04 7.13 6.77 3kn5A1 TRP 653 HH2 -0.27 0.01 -0.01 -0.04 7.19 6.88 3kn5A1 LYS 654 H 0.09 0.21 -0.31 -0.55 8.42 7.86 3kn5A1 LYS 654 HA 0.10 0.06 0.24 -0.75 4.32 3.97 3kn5A1 LYS 654 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 3kn5A1 LYS 654 HB3 0.06 -0.00 0.14 -0.04 1.79 1.95 3kn5A1 LYS 654 HG2 0.02 0.17 0.13 -0.04 1.46 1.74 3kn5A1 LYS 654 HG3 0.03 0.05 -0.29 -0.04 1.46 1.20 3kn5A1 LYS 654 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 3kn5A1 LYS 654 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3kn5A1 LYS 654 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3kn5A1 LYS 654 HE3 0.02 0.03 -0.16 -0.04 2.99 2.85 3kn5A1 ASN 655 H 0.03 0.09 -0.41 -0.55 8.53 7.70 3kn5A1 ASN 655 HA 0.03 0.23 0.96 -0.75 4.76 5.23 3kn5A1 ASN 655 HB2 -0.00 0.05 -0.00 -0.04 2.88 2.89 3kn5A1 ASN 655 HB3 0.01 -0.06 0.09 -0.04 2.79 2.79 3kn5A1 ASN 655 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 3kn5A1 ASN 655 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 3kn5A1 VAL 656 H 0.09 0.17 -0.20 -0.55 8.24 7.74 3kn5A1 VAL 656 HA 0.04 -0.03 0.57 -0.75 4.13 3.96 3kn5A1 VAL 656 HB 0.34 0.10 0.12 -0.04 2.12 2.63 3kn5A1 VAL 656 HG13 0.13 -0.01 0.01 -0.04 0.97 1.07 3kn5A1 VAL 656 HG23 -0.13 -0.02 0.13 -0.04 0.95 0.89 3kn5A1 SER 657 H 0.07 0.02 0.22 -0.55 8.46 8.22 3kn5A1 SER 657 HA 0.03 0.17 0.36 -0.75 4.49 4.30 3kn5A1 SER 657 HB2 0.09 -0.07 0.22 -0.04 3.95 4.14 3kn5A1 SER 657 HB3 0.12 0.08 0.22 -0.04 3.93 4.31 3kn5A1 GLN 658 H -0.00 0.15 0.21 -0.55 8.47 8.29 3kn5A1 GLN 658 HA -0.12 0.22 0.50 -0.75 4.36 4.20 3kn5A1 GLN 658 HB2 -0.04 0.08 0.13 -0.04 2.15 2.29 3kn5A1 GLN 658 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 3kn5A1 GLN 658 HG2 -0.04 0.04 0.00 -0.04 2.40 2.35 3kn5A1 GLN 658 HG3 -0.08 -0.04 -0.09 -0.04 2.39 2.14 3kn5A1 GLN 658 HE21 -0.15 0.05 0.00 -0.04 6.97 6.84 3kn5A1 GLN 658 HE22 -0.13 -0.04 0.01 -0.04 7.69 7.48 3kn5A1 GLU 659 H -0.01 0.07 -0.00 -0.55 8.60 8.11 3kn5A1 GLU 659 HA -0.05 0.13 0.32 -0.75 4.29 3.94 3kn5A1 GLU 659 HB2 0.20 -0.01 0.06 -0.04 2.09 2.30 3kn5A1 GLU 659 HB3 0.15 -0.01 0.01 -0.04 1.99 2.09 3kn5A1 GLU 659 HG2 0.13 0.06 0.01 -0.04 2.34 2.50 3kn5A1 GLU 659 HG3 0.05 0.05 0.03 -0.04 2.34 2.44 3kn5A1 ALA 660 H -0.28 0.05 -0.39 -0.55 8.40 7.23 3kn5A1 ALA 660 HA -1.14 0.09 0.44 -0.75 4.34 2.98 3kn5A1 ALA 660 HB3 -0.60 0.05 0.01 -0.04 1.41 0.83 3kn5A1 LYS 661 H -0.32 0.33 -0.21 -0.55 8.42 7.67 3kn5A1 LYS 661 HA -0.82 0.03 0.28 -0.75 4.32 3.06 3kn5A1 LYS 661 HB2 -0.46 0.09 0.15 -0.04 1.87 1.61 3kn5A1 LYS 661 HB3 -1.20 -0.02 -0.01 -0.04 1.79 0.52 3kn5A1 LYS 661 HG2 -0.80 -0.06 0.02 -0.04 1.46 0.57 3kn5A1 LYS 661 HG3 -0.26 0.26 0.05 -0.04 1.46 1.47 3kn5A1 LYS 661 HD2 -0.26 -0.05 0.00 -0.04 1.69 1.34 3kn5A1 LYS 661 HD3 -0.60 -0.07 0.01 -0.04 1.68 0.98 3kn5A1 LYS 661 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3kn5A1 LYS 661 HE3 0.11 -0.10 0.05 -0.04 2.99 3.00 3kn5A1 ASP 662 H -0.26 0.48 -0.29 -0.55 8.40 7.77 3kn5A1 ASP 662 HA -0.13 0.05 0.39 -0.75 4.63 4.19 3kn5A1 ASP 662 HB2 -0.10 0.00 0.10 -0.04 2.71 2.67 3kn5A1 ASP 662 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.60 3kn5A1 LEU 663 H -0.20 0.49 -0.13 -0.55 8.37 7.98 3kn5A1 LEU 663 HA -0.05 0.02 0.52 -0.75 4.35 4.09 3kn5A1 LEU 663 HB2 -0.09 -0.07 0.14 -0.04 1.64 1.57 3kn5A1 LEU 663 HB3 -0.33 0.10 0.23 -0.04 1.64 1.59 3kn5A1 LEU 663 HG -0.10 0.03 -0.28 -0.04 1.64 1.25 3kn5A1 LEU 663 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 3kn5A1 LEU 663 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 3kn5A1 ILE 664 H -0.19 0.62 -0.05 -0.55 8.25 8.08 3kn5A1 ILE 664 HA -0.09 0.00 0.37 -0.75 4.18 3.71 3kn5A1 ILE 664 HB 0.01 0.15 0.07 -0.04 1.89 2.09 3kn5A1 ILE 664 HG12 0.04 0.01 -0.04 -0.04 1.49 1.45 3kn5A1 ILE 664 HG13 -0.11 -0.02 -0.04 -0.04 1.21 1.00 3kn5A1 ILE 664 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 3kn5A1 ILE 664 HD13 0.19 -0.01 -0.19 -0.04 0.88 0.83 3kn5A1 GLN 665 H -0.01 0.37 -0.50 -0.55 8.47 7.78 3kn5A1 GLN 665 HA 0.35 -0.03 0.29 -0.75 4.36 4.22 3kn5A1 GLN 665 HB2 0.01 0.10 0.24 -0.04 2.15 2.47 3kn5A1 GLN 665 HB3 0.06 0.07 0.07 -0.04 2.02 2.17 3kn5A1 GLN 665 HG2 0.34 -0.03 0.01 -0.04 2.40 2.68 3kn5A1 GLN 665 HG3 0.06 -0.06 -0.01 -0.04 2.39 2.34 3kn5A1 GLN 665 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 3kn5A1 GLN 665 HE22 -0.02 0.02 0.02 -0.04 7.69 7.66 3kn5A1 GLY 666 H 0.01 0.45 -0.09 -0.55 8.43 8.26 3kn5A1 GLY 666 HA2 0.06 0.09 0.43 -0.51 4.01 4.08 3kn5A1 GLY 666 HA3 0.03 0.00 0.36 -0.51 4.01 3.89 3kn5A1 LEU 667 H -0.04 0.32 -0.34 -0.55 8.37 7.77 3kn5A1 LEU 667 HA 0.00 0.14 0.69 -0.75 4.35 4.43 3kn5A1 LEU 667 HB2 -0.14 0.01 0.15 -0.04 1.64 1.62 3kn5A1 LEU 667 HB3 -0.14 0.04 0.06 -0.04 1.64 1.56 3kn5A1 LEU 667 HG -0.02 0.03 -0.07 -0.04 1.64 1.53 3kn5A1 LEU 667 HD13 -0.04 -0.05 -0.18 -0.04 0.93 0.62 3kn5A1 LEU 667 HD23 0.00 0.05 -0.05 -0.04 0.89 0.85 3kn5A1 LEU 668 H -0.19 0.53 0.06 -0.55 8.37 8.22 3kn5A1 LEU 668 HA -0.50 0.08 0.48 -0.75 4.35 3.65 3kn5A1 LEU 668 HB2 -0.94 0.09 0.02 -0.04 1.64 0.78 3kn5A1 LEU 668 HB3 -1.26 -0.07 -0.04 -0.04 1.64 0.23 3kn5A1 LEU 668 HG -0.58 -0.01 -0.10 -0.04 1.64 0.91 3kn5A1 LEU 668 HD13 -1.02 -0.03 -0.11 -0.04 0.93 -0.27 3kn5A1 LEU 668 HD23 -1.12 0.01 -0.10 -0.04 0.89 -0.36 3kn5A1 THR 669 H 0.10 0.27 -0.27 -0.55 8.28 7.82 3kn5A1 THR 669 HA 0.33 0.01 0.57 -0.75 4.39 4.54 3kn5A1 THR 669 HB 0.22 0.23 0.10 -0.04 4.32 4.83 3kn5A1 THR 669 HG23 0.12 0.01 -0.36 -0.04 1.22 0.95 3kn5A1 VAL 670 H 0.18 0.05 0.18 -0.55 8.24 8.09 3kn5A1 VAL 670 HA 0.17 0.21 0.66 -0.75 4.13 4.42 3kn5A1 VAL 670 HB 0.11 -0.04 -0.02 -0.04 2.12 2.13 3kn5A1 VAL 670 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.75 3kn5A1 VAL 670 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3kn5A1 ASP 671 H 0.11 -0.01 0.07 -0.55 8.40 8.03 3kn5A1 ASP 671 HA 0.07 0.10 0.49 -0.75 4.63 4.53 3kn5A1 ASP 671 HB2 0.07 0.11 0.15 -0.04 2.71 3.00 3kn5A1 ASP 671 HB3 0.08 -0.00 0.10 -0.04 2.70 2.85 3kn5A1 PRO 672 HA 0.06 0.15 0.32 -0.51 4.44 4.46 3kn5A1 PRO 672 HB2 0.03 -0.04 0.02 -0.04 2.28 2.25 3kn5A1 PRO 672 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 3kn5A1 PRO 672 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 3kn5A1 PRO 672 HG3 0.05 0.12 0.13 -0.04 2.03 2.29 3kn5A1 PRO 672 HD2 0.05 -0.00 0.22 -0.04 3.68 3.91 3kn5A1 PRO 672 HD3 0.07 0.21 0.22 -0.04 3.65 4.11 3kn5A1 ASN 673 H 0.04 -0.01 -0.35 -0.55 8.53 7.67 3kn5A1 ASN 673 HA 0.04 0.19 0.77 -0.75 4.76 5.00 3kn5A1 ASN 673 HB2 0.03 -0.07 0.05 -0.04 2.88 2.86 3kn5A1 ASN 673 HB3 0.03 0.02 -0.10 -0.04 2.79 2.70 3kn5A1 ASN 673 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.97 3kn5A1 ASN 673 HD22 0.03 -0.01 -0.18 -0.04 7.74 7.54 3kn5A1 LYS 674 H 0.05 0.04 -0.14 -0.55 8.42 7.83 3kn5A1 LYS 674 HA 0.04 0.05 0.38 -0.75 4.32 4.04 3kn5A1 LYS 674 HB2 0.05 -0.12 0.07 -0.04 1.87 1.83 3kn5A1 LYS 674 HB3 0.08 0.07 -0.03 -0.04 1.79 1.86 3kn5A1 LYS 674 HG2 0.05 0.02 0.01 -0.04 1.46 1.51 3kn5A1 LYS 674 HG3 0.04 -0.04 0.01 -0.04 1.46 1.42 3kn5A1 LYS 674 HD2 0.05 -0.03 0.01 -0.04 1.69 1.67 3kn5A1 LYS 674 HD3 0.07 0.04 -0.02 -0.04 1.68 1.73 3kn5A1 LYS 674 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3kn5A1 LYS 674 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 3kn5A1 ARG 675 H 0.07 0.33 -0.29 -0.55 8.46 8.02 3kn5A1 ARG 675 HA 0.08 0.08 0.20 -0.75 4.34 3.95 3kn5A1 ARG 675 HB2 0.11 0.13 -0.03 -0.04 1.90 2.06 3kn5A1 ARG 675 HB3 0.11 -0.01 -0.31 -0.04 1.80 1.55 3kn5A1 ARG 675 HG2 0.07 -0.02 -0.15 -0.04 1.67 1.53 3kn5A1 ARG 675 HG3 0.07 -0.06 -0.31 -0.04 1.67 1.34 3kn5A1 ARG 675 HD2 0.12 0.05 -0.10 -0.04 3.22 3.25 3kn5A1 ARG 675 HD3 0.10 0.08 -0.18 -0.04 3.22 3.18 3kn5A1 LEU 676 H 0.06 0.80 0.30 -0.55 8.37 8.98 3kn5A1 LEU 676 HA 0.05 -0.01 0.43 -0.75 4.35 4.07 3kn5A1 LEU 676 HB2 0.04 -0.06 0.08 -0.04 1.64 1.65 3kn5A1 LEU 676 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 3kn5A1 LEU 676 HG 0.04 0.09 -0.12 -0.04 1.64 1.62 3kn5A1 LEU 676 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 3kn5A1 LEU 676 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 3kn5A1 LYS 677 H 0.05 0.08 0.02 -0.55 8.42 8.02 3kn5A1 LYS 677 HA 0.06 0.23 0.75 -0.75 4.32 4.60 3kn5A1 LYS 677 HB2 0.05 -0.02 -0.10 -0.04 1.87 1.76 3kn5A1 LYS 677 HB3 0.05 -0.09 0.10 -0.04 1.79 1.81 3kn5A1 LYS 677 HG2 0.05 0.13 -0.13 -0.04 1.46 1.47 3kn5A1 LYS 677 HG3 0.05 0.01 -0.02 -0.04 1.46 1.45 3kn5A1 LYS 677 HD2 0.05 -0.10 -0.03 -0.04 1.69 1.56 3kn5A1 LYS 677 HD3 0.05 0.07 -0.18 -0.04 1.68 1.58 3kn5A1 LYS 677 HE2 0.05 0.22 -0.06 -0.04 2.99 3.16 3kn5A1 LYS 677 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 3kn5A1 MET 678 H 0.05 0.19 0.08 -0.55 8.47 8.25 3kn5A1 MET 678 HA 0.02 0.10 0.35 -0.75 4.52 4.24 3kn5A1 MET 678 HB2 0.10 0.06 0.08 -0.04 2.15 2.35 3kn5A1 MET 678 HB3 0.06 0.03 0.09 -0.04 2.03 2.17 3kn5A1 MET 678 HG2 0.06 0.08 0.02 -0.04 2.63 2.76 3kn5A1 MET 678 HG3 0.00 -0.03 -0.10 -0.04 2.56 2.39 3kn5A1 MET 678 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 3kn5A1 SER 679 H 0.03 0.20 -0.13 -0.55 8.46 8.01 3kn5A1 SER 679 HA -0.15 0.02 0.94 -0.75 4.49 4.55 3kn5A1 SER 679 HB2 0.05 0.05 0.05 -0.04 3.95 4.05 3kn5A1 SER 679 HB3 -0.01 0.04 0.01 -0.04 3.93 3.92 3kn5A1 GLY 680 H 0.13 0.21 -0.06 -0.55 8.43 8.16 3kn5A1 GLY 680 HA2 -0.20 0.11 0.45 -0.51 4.01 3.87 3kn5A1 GLY 680 HA3 0.10 0.07 0.23 -0.51 4.01 3.90 3kn5A1 LEU 681 H -0.04 0.50 -0.23 -0.55 8.37 8.06 3kn5A1 LEU 681 HA 0.04 0.11 0.68 -0.75 4.35 4.42 3kn5A1 LEU 681 HB2 0.02 0.21 0.02 -0.04 1.64 1.85 3kn5A1 LEU 681 HB3 -0.00 0.01 0.21 -0.04 1.64 1.81 3kn5A1 LEU 681 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 3kn5A1 LEU 681 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 3kn5A1 LEU 681 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 3kn5A1 ARG 682 H -0.13 0.42 0.26 -0.55 8.46 8.45 3kn5A1 ARG 682 HA -0.06 0.12 0.43 -0.75 4.34 4.07 3kn5A1 ARG 682 HB2 -0.21 0.03 0.07 -0.04 1.90 1.74 3kn5A1 ARG 682 HB3 -0.16 0.07 0.16 -0.04 1.80 1.82 3kn5A1 ARG 682 HG2 -0.47 -0.02 0.30 -0.04 1.67 1.45 3kn5A1 ARG 682 HG3 -1.39 -0.00 -0.13 -0.04 1.67 0.10 3kn5A1 ARG 682 HD2 -0.39 0.02 -0.03 -0.04 3.22 2.78 3kn5A1 ARG 682 HD3 -0.21 0.05 0.02 -0.04 3.22 3.04 3kn5A1 TYR 683 H -0.10 -0.05 -0.62 -0.55 8.29 6.97 3kn5A1 TYR 683 HA 0.03 0.21 0.67 -0.75 4.56 4.72 3kn5A1 TYR 683 HB2 0.04 0.05 -0.02 -0.04 3.06 3.09 3kn5A1 TYR 683 HB3 0.03 -0.00 0.09 -0.04 2.98 3.06 3kn5A1 TYR 683 HD2 0.03 0.04 -0.07 -0.04 7.15 7.12 3kn5A1 TYR 683 HE2 0.03 0.03 -0.07 -0.04 6.85 6.79 3kn5A1 ASN 684 H 0.09 0.42 -0.57 -0.55 8.53 7.92 3kn5A1 ASN 684 HA 0.12 0.04 0.42 -0.75 4.76 4.59 3kn5A1 ASN 684 HB2 0.10 0.14 0.10 -0.04 2.88 3.17 3kn5A1 ASN 684 HB3 0.14 0.03 0.05 -0.04 2.79 2.97 3kn5A1 ASN 684 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 3kn5A1 ASN 684 HD22 0.08 0.11 0.05 -0.04 7.74 7.94 3kn5A1 GLU 685 H 0.12 0.15 0.19 -0.55 8.60 8.52 3kn5A1 GLU 685 HA 0.08 0.13 0.31 -0.75 4.29 4.05 3kn5A1 GLU 685 HB2 0.07 0.02 0.04 -0.04 2.09 2.19 3kn5A1 GLU 685 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 3kn5A1 GLU 685 HG2 0.16 -0.29 0.13 -0.04 2.34 2.30 3kn5A1 GLU 685 HG3 0.14 0.00 -0.11 -0.04 2.34 2.33 3kn5A1 TRP 686 H 0.29 0.07 -0.14 -0.55 7.97 7.64 3kn5A1 TRP 686 HA 0.01 0.06 0.36 -0.75 4.62 4.30 3kn5A1 TRP 686 HB2 0.01 -0.09 -0.05 -0.04 3.23 3.06 3kn5A1 TRP 686 HB3 0.01 0.07 -0.09 -0.04 3.23 3.18 3kn5A1 TRP 686 HD1 -0.00 -0.08 -0.05 -0.04 7.22 7.04 3kn5A1 TRP 686 HE1 -0.01 -0.09 0.01 -0.04 10.20 10.07 3kn5A1 TRP 686 HE3 0.02 0.05 -0.30 -0.04 7.59 7.32 3kn5A1 TRP 686 HZ2 -0.02 -0.08 0.02 -0.04 7.44 7.33 3kn5A1 TRP 686 HZ3 0.03 0.05 -0.12 -0.04 7.13 7.05 3kn5A1 TRP 686 HH2 0.03 0.00 -0.26 -0.04 7.19 6.92 3kn5A1 LEU 687 H 0.20 0.15 -0.60 -0.55 8.37 7.58 3kn5A1 LEU 687 HA -0.03 0.12 0.44 -0.75 4.35 4.14 3kn5A1 LEU 687 HB2 0.16 -0.05 -0.02 -0.04 1.64 1.69 3kn5A1 LEU 687 HB3 0.07 0.04 -0.09 -0.04 1.64 1.62 3kn5A1 LEU 687 HG 0.10 -0.01 -0.08 -0.04 1.64 1.61 3kn5A1 LEU 687 HD13 0.38 -0.01 -0.16 -0.04 0.93 1.10 3kn5A1 LEU 687 HD23 0.16 0.01 -0.08 -0.04 0.89 0.93 3kn5A1 GLN 688 H 0.03 0.18 -0.38 -0.55 8.47 7.76 3kn5A1 GLN 688 HA 0.01 0.05 0.43 -0.75 4.36 4.10 3kn5A1 GLN 688 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 3kn5A1 GLN 688 HB3 0.02 -0.13 0.02 -0.04 2.02 1.89 3kn5A1 GLN 688 HG2 0.07 0.11 -0.10 -0.04 2.40 2.43 3kn5A1 GLN 688 HG3 0.06 -0.07 -0.08 -0.04 2.39 2.26 3kn5A1 GLN 688 HE21 0.08 0.50 -0.07 -0.04 6.97 7.44 3kn5A1 GLN 688 HE22 0.09 0.52 -0.40 -0.04 7.69 7.86 3kn5A1 ASP 689 H -0.01 0.11 0.17 -0.55 8.40 8.13 3kn5A1 ASP 689 HA -0.03 0.14 0.34 -0.75 4.63 4.33 3kn5A1 ASP 689 HB2 -0.01 0.05 0.14 -0.04 2.71 2.84 3kn5A1 ASP 689 HB3 -0.00 -0.08 0.15 -0.04 2.70 2.73 3kn5A1 GLY 690 H -0.01 -0.00 -0.18 -0.55 8.43 7.69 3kn5A1 GLY 690 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 3kn5A1 GLY 690 HA3 -0.01 -0.06 0.24 -0.51 4.01 3.68 3kn5A1 SER 691 H -0.04 0.20 -0.45 -0.55 8.46 7.63 3kn5A1 SER 691 HA -0.02 -0.03 0.40 -0.75 4.49 4.09 3kn5A1 SER 691 HB2 -0.10 0.19 -0.04 -0.04 3.95 3.96 3kn5A1 SER 691 HB3 -0.03 -0.14 -0.02 -0.04 3.93 3.70 3kn5A1 GLN 692 H -0.02 0.10 0.11 -0.55 8.47 8.11 3kn5A1 GLN 692 HA -0.05 0.20 0.83 -0.75 4.36 4.58 3kn5A1 GLN 692 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 3kn5A1 GLN 692 HB3 -0.01 -0.07 0.15 -0.04 2.02 2.05 3kn5A1 GLN 692 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 3kn5A1 GLN 692 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 3kn5A1 GLN 692 HE21 -0.03 0.01 0.00 -0.04 6.97 6.92 3kn5A1 GLN 692 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.58 3kn5A1 LEU 693 H -0.08 0.23 0.10 -0.55 8.37 8.08 3kn5A1 LEU 693 HA -0.01 0.15 0.87 -0.75 4.35 4.61 3kn5A1 LEU 693 HB2 -0.12 0.04 -0.13 -0.04 1.64 1.40 3kn5A1 LEU 693 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 3kn5A1 LEU 693 HG -0.24 0.10 -0.14 -0.04 1.64 1.32 3kn5A1 LEU 693 HD13 -0.80 0.01 -0.15 -0.04 0.93 -0.05 3kn5A1 LEU 693 HD23 -0.25 0.00 -0.33 -0.04 0.89 0.28 3kn5A1 SER 694 H 0.04 0.06 0.18 -0.55 8.46 8.19 3kn5A1 SER 694 HA 0.01 0.13 0.53 -0.75 4.49 4.41 3kn5A1 SER 694 HB2 0.04 0.06 0.19 -0.04 3.95 4.20 3kn5A1 SER 694 HB3 0.04 -0.01 0.17 -0.04 3.93 4.10 3kn5A1 SER 695 H 0.01 0.17 0.20 -0.55 8.46 8.29 3kn5A1 SER 695 HA 0.03 0.05 0.84 -0.75 4.49 4.65 3kn5A1 SER 695 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 3kn5A1 SER 695 HB3 0.05 0.03 0.11 -0.04 3.93 4.09 3kn5A1 ASN 696 H 0.03 -0.07 0.03 -0.55 8.53 7.98 3kn5A1 ASN 696 HA 0.08 0.11 0.51 -0.75 4.76 4.71 3kn5A1 ASN 696 HB2 0.02 -0.09 0.07 -0.04 2.88 2.84 3kn5A1 ASN 696 HB3 0.02 0.17 -0.04 -0.04 2.79 2.90 3kn5A1 ASN 696 HD21 0.02 -0.00 0.05 -0.04 7.03 7.05 3kn5A1 ASN 696 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 3kn5A1 PRO 697 HA -0.26 0.02 0.40 -0.51 4.44 4.09 3kn5A1 PRO 697 HB2 0.03 0.02 0.09 -0.04 2.28 2.37 3kn5A1 PRO 697 HB3 0.06 0.06 0.18 -0.04 2.02 2.28 3kn5A1 PRO 697 HG2 0.11 0.02 0.11 -0.04 2.03 2.23 3kn5A1 PRO 697 HG3 0.44 0.03 0.13 -0.04 2.03 2.58 3kn5A1 PRO 697 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 3kn5A1 PRO 697 HD3 0.15 0.11 0.27 -0.04 3.65 4.14 3kn5A1 LEU 698 H -0.14 0.85 0.51 -0.55 8.37 9.04 3kn5A1 LEU 698 HA -0.08 0.11 0.81 -0.75 4.35 4.43 3kn5A1 LEU 698 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 3kn5A1 LEU 698 HB3 -0.08 0.06 0.19 -0.04 1.64 1.77 3kn5A1 LEU 698 HG -0.12 0.01 0.15 -0.04 1.64 1.64 3kn5A1 LEU 698 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.60 3kn5A1 LEU 698 HD23 -0.08 0.03 0.09 -0.04 0.89 0.89 3kn5A1 MET 699 H -0.13 0.26 0.19 -0.55 8.47 8.24 3kn5A1 MET 699 HA -0.06 0.15 0.59 -0.75 4.52 4.45 3kn5A1 MET 699 HB2 -0.17 0.09 0.15 -0.04 2.15 2.18 3kn5A1 MET 699 HB3 -0.10 -0.05 0.11 -0.04 2.03 1.95 3kn5A1 MET 699 HG2 -0.06 0.04 -0.03 -0.04 2.63 2.54 3kn5A1 MET 699 HG3 -0.09 0.08 0.03 -0.04 2.56 2.53 3kn5A1 MET 699 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.02 3kn5A1 THR 700 H -0.07 0.09 -0.44 -0.55 8.28 7.32 3kn5A1 THR 700 HA -0.14 0.07 -0.08 -0.75 4.39 3.48 3kn5A1 THR 700 HB -0.17 -0.10 -0.48 -0.04 4.32 3.52 3kn5A1 THR 700 HG23 0.08 0.16 -0.09 -0.04 1.22 1.33 3kn5A1 PRO 701 HA -0.12 0.03 0.24 -0.51 4.44 4.08 3kn5A1 PRO 701 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.17 3kn5A1 PRO 701 HB3 -0.07 0.45 0.10 -0.04 2.02 2.46 3kn5A1 PRO 701 HG2 0.02 0.02 -0.13 -0.04 2.03 1.90 3kn5A1 PRO 701 HG3 -0.05 -0.03 -0.06 -0.04 2.03 1.85 3kn5A1 PRO 701 HD2 -0.02 0.20 -0.26 -0.04 3.68 3.55 3kn5A1 PRO 701 HD3 0.04 -0.05 -0.07 -0.04 3.65 3.52 3kn5A1 ASP 702 H -0.05 0.24 -0.24 -0.55 8.40 7.80 3kn5A1 ASP 702 HA -0.04 0.11 0.59 -0.75 4.63 4.55 3kn5A1 ASP 702 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.72 3kn5A1 ASP 702 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 3kn5A1 ILE 703 H -0.07 0.47 -0.03 -0.55 8.25 8.07 3kn5A1 ILE 703 HA -0.05 0.01 0.43 -0.75 4.18 3.82 3kn5A1 ILE 703 HB -0.11 0.05 0.09 -0.04 1.89 1.88 3kn5A1 ILE 703 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.33 3kn5A1 ILE 703 HG13 -0.08 0.08 0.03 -0.04 1.21 1.20 3kn5A1 ILE 703 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 3kn5A1 ILE 703 HD13 -0.10 0.05 -0.03 -0.04 0.88 0.76 3kn5A1 LEU 704 H -0.11 0.61 -0.10 -0.55 8.37 8.23 3kn5A1 LEU 704 HA -0.08 0.03 0.32 -0.75 4.35 3.87 3kn5A1 LEU 704 HB2 -0.14 0.29 0.11 -0.04 1.64 1.86 3kn5A1 LEU 704 HB3 -0.09 -0.03 -0.10 -0.04 1.64 1.38 3kn5A1 LEU 704 HG -0.17 -0.12 -0.01 -0.04 1.64 1.31 3kn5A1 LEU 704 HD13 -0.25 -0.02 0.00 -0.04 0.93 0.62 3kn5A1 LEU 704 HD23 -0.43 0.02 -0.10 -0.04 0.89 0.34 3kn5A1 GLY 705 H -0.05 0.37 -0.46 -0.55 8.43 7.75 3kn5A1 GLY 705 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 3kn5A1 GLY 705 HA3 -0.03 0.14 0.33 -0.51 4.01 3.94 3kn5A1 SER 706 H -0.03 0.50 -0.20 -0.55 8.46 8.18 3kn5A1 SER 706 HA -0.01 0.02 0.38 -0.75 4.49 4.12 3kn5A1 SER 706 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.00 3kn5A1 SER 706 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 3kn5A1 SER 707 H -0.01 0.30 -1.13 -0.55 8.46 7.07 3kn5A1 SER 707 HA 0.01 -0.09 0.33 -0.75 4.49 3.98 3kn5A1 SER 707 HB2 0.01 0.56 0.83 -0.04 3.95 5.31 3kn5A1 SER 707 HB3 0.01 -0.01 0.24 -0.04 3.93 4.13 3kn5A1 GLY 708 H 0.00 0.26 0.23 -0.55 8.43 8.38 3kn5A1 GLY 708 HA2 0.01 0.12 0.80 -0.51 4.01 4.43 3kn5A1 GLY 708 HA3 0.02 0.11 0.37 -0.51 4.01 3.99 3kn5A1 ALA 709 H 0.03 0.09 -0.03 -0.55 8.40 7.94 3kn5A1 ALA 709 HA 0.07 0.13 0.57 -0.75 4.34 4.35 3kn5A1 ALA 709 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 3kn5A1 ALA 710 H 0.04 0.16 -0.06 -0.55 8.40 8.00 3kn5A1 ALA 710 HA 0.05 0.06 0.42 -0.75 4.34 4.11 3kn5A1 ALA 710 HB3 0.03 0.06 0.06 -0.04 1.41 1.52 3kn5A1 VAL 711 H 0.05 0.18 -0.56 -0.55 8.24 7.36 3kn5A1 VAL 711 HA 0.06 0.04 0.33 -0.75 4.13 3.81 3kn5A1 VAL 711 HB 0.05 -0.02 0.11 -0.04 2.12 2.21 3kn5A1 VAL 711 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.73 3kn5A1 VAL 711 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 3kn5A1 HIS 712 H 0.17 0.45 -0.33 -0.55 8.41 8.16 3kn5A1 HIS 712 HA 0.08 -0.02 0.40 -0.75 4.63 4.34 3kn5A1 HIS 712 HB2 0.06 0.02 0.15 -0.04 3.26 3.45 3kn5A1 HIS 712 HB3 0.04 0.18 0.24 -0.04 3.20 3.62 3kn5A1 HIS 712 HD2 0.02 -0.07 0.04 -0.04 6.97 6.92 3kn5A1 HIS 712 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 3kn5A1 THR 713 H 0.06 0.41 -0.09 -0.55 8.28 8.11 3kn5A1 THR 713 HA -0.21 0.03 0.51 -0.75 4.39 3.97 3kn5A1 THR 713 HB -0.00 0.02 -0.04 -0.04 4.32 4.25 3kn5A1 THR 713 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 3kn5A1 CYS 714 H 0.03 0.55 -0.18 -0.55 8.50 8.36 3kn5A1 CYS 714 HA 0.05 -0.00 0.39 -0.75 4.58 4.26 3kn5A1 CYS 714 HB2 0.05 0.21 0.05 -0.04 2.97 3.23 3kn5A1 CYS 714 HB3 0.07 0.03 0.01 -0.04 2.97 3.04 3kn5A1 VAL 715 H 0.06 0.57 -0.26 -0.55 8.24 8.06 3kn5A1 VAL 715 HA 0.19 0.06 0.49 -0.75 4.13 4.12 3kn5A1 VAL 715 HB 0.08 0.11 0.16 -0.04 2.12 2.43 3kn5A1 VAL 715 HG13 0.16 -0.03 -0.11 -0.04 0.97 0.95 3kn5A1 VAL 715 HG23 0.20 0.02 -0.01 -0.04 0.95 1.12 3kn5A1 LYS 716 H -0.08 0.53 -0.07 -0.55 8.42 8.24 3kn5A1 LYS 716 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 3kn5A1 LYS 716 HB2 -0.14 0.16 0.26 -0.04 1.87 2.11 3kn5A1 LYS 716 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.64 3kn5A1 LYS 716 HG2 -0.14 -0.05 0.06 -0.04 1.46 1.29 3kn5A1 LYS 716 HG3 -0.33 0.03 0.11 -0.04 1.46 1.23 3kn5A1 LYS 716 HD2 -0.19 -0.04 -0.01 -0.04 1.69 1.41 3kn5A1 LYS 716 HD3 -0.95 0.02 -0.11 -0.04 1.68 0.60 3kn5A1 LYS 716 HE2 -0.13 0.05 0.06 -0.04 2.99 2.94 3kn5A1 LYS 716 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.86 3kn5A1 ALA 717 H 0.05 0.68 -0.17 -0.55 8.40 8.41 3kn5A1 ALA 717 HA 0.09 -0.04 0.45 -0.75 4.34 4.10 3kn5A1 ALA 717 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 3kn5A1 THR 718 H 0.18 0.48 -0.19 -0.55 8.28 8.20 3kn5A1 THR 718 HA 0.13 -0.03 0.37 -0.75 4.39 4.11 3kn5A1 THR 718 HB 0.25 0.07 0.15 -0.04 4.32 4.74 3kn5A1 THR 718 HG23 0.27 -0.02 -0.12 -0.04 1.22 1.31 3kn5A1 PHE 719 H 0.49 0.52 -0.12 -0.55 8.34 8.67 3kn5A1 PHE 719 HA 0.28 0.05 0.43 -0.75 4.62 4.63 3kn5A1 PHE 719 HB2 0.08 0.10 0.14 -0.04 3.15 3.43 3kn5A1 PHE 719 HB3 0.09 -0.02 -0.04 -0.04 3.06 3.05 3kn5A1 PHE 719 HD2 0.10 0.18 -0.03 -0.04 7.28 7.50 3kn5A1 PHE 719 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 3kn5A1 PHE 719 HZ -0.06 0.08 0.03 -0.04 7.32 7.34 3kn5A1 HIS 720 H 0.29 0.47 -0.17 -0.55 8.41 8.45 3kn5A1 HIS 720 HA 0.06 0.04 0.54 -0.75 4.63 4.51 3kn5A1 HIS 720 HB2 0.04 0.04 0.14 -0.04 3.26 3.44 3kn5A1 HIS 720 HB3 0.05 0.14 0.22 -0.04 3.20 3.56 3kn5A1 HIS 720 HD2 0.00 0.03 0.05 -0.04 6.97 7.00 3kn5A1 HIS 720 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.64 3kn5A1 ALA 721 H 0.12 0.63 0.00 -0.55 8.40 8.61 3kn5A1 ALA 721 HA -0.13 -0.06 0.43 -0.75 4.34 3.83 3kn5A1 ALA 721 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3kn5A1 PHE 722 H 0.02 0.36 -0.55 -0.55 8.34 7.61 3kn5A1 PHE 722 HA -0.44 0.01 0.43 -0.75 4.62 3.86 3kn5A1 PHE 722 HB2 -1.02 0.02 0.06 -0.04 3.15 2.17 3kn5A1 PHE 722 HB3 -0.38 0.17 0.12 -0.04 3.06 2.93 3kn5A1 PHE 722 HD2 -0.98 0.01 -0.09 -0.04 7.28 6.19 3kn5A1 PHE 722 HE2 -0.59 -0.01 -0.04 -0.04 7.38 6.69 3kn5A1 PHE 722 HZ -0.22 -0.02 -0.09 -0.04 7.32 6.95 3kn5A1 ASN 723 H -0.06 0.42 -0.03 -0.55 8.53 8.31 3kn5A1 ASN 723 HA -0.24 0.04 0.50 -0.75 4.76 4.31 3kn5A1 ASN 723 HB2 -0.19 0.05 0.23 -0.04 2.88 2.93 3kn5A1 ASN 723 HB3 -0.11 -0.04 0.03 -0.04 2.79 2.63 3kn5A1 ASN 723 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 3kn5A1 ASN 723 HD22 0.05 -0.08 0.06 -0.04 7.74 7.72 3kn5A1 LYS 724 H -0.32 0.49 -0.04 -0.55 8.42 7.99 3kn5A1 LYS 724 HA -0.19 0.00 0.37 -0.75 4.32 3.75 3kn5A1 LYS 724 HB2 -0.18 0.09 0.13 -0.04 1.87 1.87 3kn5A1 LYS 724 HB3 -0.14 -0.05 0.01 -0.04 1.79 1.58 3kn5A1 LYS 724 HG2 -0.24 -0.04 0.01 -0.04 1.46 1.15 3kn5A1 LYS 724 HG3 -0.65 0.11 0.03 -0.04 1.46 0.91 3kn5A1 LYS 724 HD2 -0.49 -0.06 -0.17 -0.04 1.69 0.93 3kn5A1 LYS 724 HD3 -0.17 0.05 -0.02 -0.04 1.68 1.50 3kn5A1 LYS 724 HE2 0.07 0.00 -0.04 -0.04 2.99 2.98 3kn5A1 LYS 724 HE3 0.06 -0.14 -0.10 -0.04 2.99 2.76 3kn5A1 TYR 725 H -0.14 0.53 -0.14 -0.55 8.29 7.99 3kn5A1 TYR 725 HA -0.21 -0.05 0.33 -0.75 4.56 3.87 3kn5A1 TYR 725 HB2 -0.25 -0.09 0.12 -0.04 3.06 2.80 3kn5A1 TYR 725 HB3 -0.40 0.17 0.19 -0.04 2.98 2.90 3kn5A1 TYR 725 HD2 -0.59 0.08 -0.01 -0.04 7.15 6.59 3kn5A1 TYR 725 HE2 -0.32 -0.02 -0.06 -0.04 6.85 6.41 3kn5A1 LYS 726 H -0.47 0.44 -0.39 -0.55 8.42 7.45 3kn5A1 LYS 726 HA -0.88 -0.02 0.50 -0.75 4.32 3.17 3kn5A1 LYS 726 HB2 -0.60 0.17 0.21 -0.04 1.87 1.60 3kn5A1 LYS 726 HB3 -0.39 -0.04 0.05 -0.04 1.79 1.36 3kn5A1 LYS 726 HG2 -0.79 -0.03 -0.02 -0.04 1.46 0.57 3kn5A1 LYS 726 HG3 -1.08 -0.06 -0.01 -0.04 1.46 0.27 3kn5A1 LYS 726 HD2 -0.26 0.01 0.03 -0.04 1.69 1.43 3kn5A1 LYS 726 HD3 -0.35 0.01 0.04 -0.04 1.68 1.33 3kn5A1 LYS 726 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 3kn5A1 LYS 726 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.78 3kn5A1 ARG 727 H -0.30 0.49 -0.33 -0.55 8.46 7.77 3kn5A1 ARG 727 HA -0.17 -0.03 0.20 -0.75 4.34 3.59 3kn5A1 ARG 727 HB2 -0.17 0.28 0.27 -0.04 1.90 2.25 3kn5A1 ARG 727 HB3 -0.12 -0.10 0.11 -0.04 1.80 1.64 3kn5A1 ARG 727 HG2 -0.09 -0.10 0.01 -0.04 1.67 1.45 3kn5A1 ARG 727 HG3 -0.08 -0.06 -0.01 -0.04 1.67 1.48 3kn5A1 ARG 727 HD2 -0.12 0.03 -0.01 -0.04 3.22 3.08 3kn5A1 ARG 727 HD3 -0.15 0.23 -0.07 -0.04 3.22 3.19 3kn5A1 GLU 728 H -0.14 0.01 -0.03 -0.55 8.60 7.89 3kn5A1 GLU 728 HA -0.12 -0.02 0.25 -0.75 4.29 3.65 3kn5A1 GLU 728 HB2 -0.22 0.01 0.17 -0.04 2.09 2.01 3kn5A1 GLU 728 HB3 -0.29 0.19 -0.15 -0.04 1.99 1.70 3kn5A1 GLU 728 HG2 -0.11 -0.12 0.02 -0.04 2.34 2.08 3kn5A1 GLU 728 HG3 -0.15 0.15 -0.02 -0.04 2.34 2.28 3kn5A1 GLY 729 H -0.14 0.04 0.01 -0.55 8.43 7.80 3kn5A1 GLY 729 HA2 -0.33 0.27 0.03 -0.51 4.01 3.47 3kn5A1 GLY 729 HA3 -0.25 0.19 -0.29 -0.51 4.01 3.14