============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 5 1.000 -3.436 52.873 40.359 -99.200 -91.000 TYR 6 0.840 -8.459 54.106 41.231 -99.200 -91.000 HIS 8 0.900 -4.767 47.126 34.072 -99.200 -91.000 TYR 9 0.840 -0.861 48.460 39.368 -99.200 -91.000 PHE 23 1.000 -1.010 71.827 43.483 -99.200 -91.000 HIS 31 0.900 -0.629 43.565 38.156 -99.200 -91.000 PHE 38 1.000 4.307 46.553 41.176 -99.200 -91.000 HIS 64 0.900 23.096 53.441 38.104 -99.200 -91.000 HIS 71 0.900 5.232 47.337 36.553 -99.200 -91.000 PHE 74 1.000 -1.860 52.087 34.772 -99.200 -91.000 HIS 75 0.900 -1.314 60.387 31.529 -99.200 -91.000 HIS 79 0.900 -5.701 62.641 41.109 -99.200 -91.000 PHE 81 1.000 -4.040 57.223 39.037 -99.200 -91.000 PHE 93 1.000 22.582 60.487 56.537 -99.200 -91.000 HIS 101 0.900 32.811 48.108 61.556 -99.200 -91.000 PHE 102 1.000 28.326 54.211 57.630 -99.200 -91.000 TYR 109 0.840 29.109 48.134 47.959 -99.200 -91.000 HIS 120 0.900 22.591 55.915 33.131 -99.200 -91.000 HIS 122 0.900 25.027 65.199 36.441 -99.200 -91.000 HIS 128 0.900 17.074 63.885 42.385 -99.200 -91.000 PHE 138 1.000 20.476 51.367 52.211 -99.200 -91.000 PHE 148 1.000 15.208 60.708 39.203 -99.200 -91.000 PHE 150 1.000 11.250 69.699 43.778 -99.200 -91.000 TYR 159 0.840 21.256 70.022 32.245 -99.200 -91.000 TRP 166 1.040 27.175 72.389 47.789 -99.200 -91.000 TRP6 166 1.020 25.246 72.151 49.131 -99.200 -91.000 TYR 173 0.840 30.717 68.016 57.184 -99.200 -91.000 PHE 182 1.000 28.569 74.283 53.415 -99.200 -91.000 HIS 185 0.900 33.612 77.005 61.763 -99.200 -91.000 PHE 206 1.000 34.186 72.571 53.020 -99.200 -91.000 PHE 208 1.000 36.801 68.263 56.310 -99.200 -91.000 TRP 213 1.040 34.297 66.174 60.703 -99.200 -91.000 TRP6 213 1.020 34.000 65.011 58.672 -99.200 -91.000 TYR 243 0.840 39.536 59.356 35.735 -99.200 -91.000 TRP 246 1.040 37.533 57.441 51.104 -99.200 -91.000 TRP6 246 1.020 35.168 57.524 51.102 -99.200 -91.000 HIS 272 0.900 14.420 64.584 58.332 -99.200 -91.000 PHE 279 1.000 20.859 68.702 50.618 -99.200 -91.000 HIS 280 0.900 14.852 77.254 52.542 -99.200 -91.000 PHE 282 1.000 23.566 74.237 46.310 -99.200 -91.000 TYR 285 0.840 25.343 80.142 46.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kn5B1 LYS 415 HA 0.02 -0.03 0.12 -0.75 4.32 3.68 3kn5B1 LYS 415 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.75 3kn5B1 LYS 415 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 3kn5B1 LYS 415 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 3kn5B1 LYS 415 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 3kn5B1 LYS 415 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 3kn5B1 LYS 415 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3kn5B1 LYS 415 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 3kn5B1 LYS 415 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3kn5B1 ASP 416 H 0.00 0.20 0.06 -0.55 8.40 8.12 3kn5B1 ASP 416 HA 0.03 0.04 0.71 -0.75 4.63 4.66 3kn5B1 ASP 416 HB2 -0.01 0.02 -0.06 -0.04 2.71 2.63 3kn5B1 ASP 416 HB3 0.03 -0.04 0.01 -0.04 2.70 2.65 3kn5B1 SER 417 H 0.14 0.07 0.11 -0.55 8.46 8.23 3kn5B1 SER 417 HA 0.10 0.19 0.47 -0.75 4.49 4.49 3kn5B1 SER 417 HB2 0.11 -0.02 0.01 -0.04 3.95 4.01 3kn5B1 SER 417 HB3 0.19 0.01 0.15 -0.04 3.93 4.24 3kn5B1 PRO 418 HA -0.05 0.13 0.31 -0.51 4.44 4.31 3kn5B1 PRO 418 HB2 0.44 -0.04 0.08 -0.04 2.28 2.71 3kn5B1 PRO 418 HB3 0.30 0.07 0.10 -0.04 2.02 2.46 3kn5B1 PRO 418 HG2 0.23 0.06 0.17 -0.04 2.03 2.44 3kn5B1 PRO 418 HG3 0.13 0.10 0.14 -0.04 2.03 2.37 3kn5B1 PRO 418 HD2 0.15 0.13 0.24 -0.04 3.68 4.17 3kn5B1 PRO 418 HD3 0.10 0.20 0.28 -0.04 3.65 4.19 3kn5B1 PHE 419 H -0.25 0.08 -0.35 -0.55 8.34 7.27 3kn5B1 PHE 419 HA -1.47 0.07 0.22 -0.75 4.62 2.69 3kn5B1 PHE 419 HB2 -1.24 -0.02 -0.03 -0.04 3.15 1.82 3kn5B1 PHE 419 HB3 -1.47 -0.04 -0.05 -0.04 3.06 1.46 3kn5B1 PHE 419 HD2 -1.31 -0.00 -0.17 -0.04 7.28 5.75 3kn5B1 PHE 419 HE2 -0.45 0.01 -0.23 -0.04 7.38 6.67 3kn5B1 PHE 419 HZ -0.11 0.02 -0.26 -0.04 7.32 6.93 3kn5B1 TYR 420 H -0.25 0.21 -0.23 -0.55 8.29 7.47 3kn5B1 TYR 420 HA -0.37 0.24 0.42 -0.75 4.56 4.08 3kn5B1 TYR 420 HB2 -0.08 0.05 0.02 -0.04 3.06 3.01 3kn5B1 TYR 420 HB3 -0.09 0.02 0.06 -0.04 2.98 2.94 3kn5B1 TYR 420 HD2 0.01 0.04 0.02 -0.04 7.15 7.18 3kn5B1 TYR 420 HE2 0.25 -0.03 -0.06 -0.04 6.85 6.97 3kn5B1 GLN 421 H -0.23 0.30 -0.41 -0.55 8.47 7.59 3kn5B1 GLN 421 HA -0.20 0.04 0.55 -0.75 4.36 4.00 3kn5B1 GLN 421 HB2 -0.53 0.19 0.11 -0.04 2.15 1.88 3kn5B1 GLN 421 HB3 -0.48 -0.06 0.03 -0.04 2.02 1.47 3kn5B1 GLN 421 HG2 -0.13 -0.03 -0.00 -0.04 2.40 2.19 3kn5B1 GLN 421 HG3 -0.11 -0.01 -0.17 -0.04 2.39 2.05 3kn5B1 GLN 421 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.85 3kn5B1 GLN 421 HE22 -0.02 0.35 -0.16 -0.04 7.69 7.81 3kn5B1 HIS 422 H -0.39 0.42 -0.26 -0.55 8.41 7.62 3kn5B1 HIS 422 HA -0.30 0.14 0.93 -0.75 4.63 4.64 3kn5B1 HIS 422 HB2 -0.25 0.05 0.07 -0.04 3.26 3.09 3kn5B1 HIS 422 HB3 -0.28 -0.11 0.02 -0.04 3.20 2.78 3kn5B1 HIS 422 HD2 0.02 -0.05 -0.17 -0.04 6.97 6.73 3kn5B1 HIS 422 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 3kn5B1 TYR 423 H -0.45 0.65 0.27 -0.55 8.29 8.21 3kn5B1 TYR 423 HA -0.19 0.15 1.21 -0.75 4.56 4.97 3kn5B1 TYR 423 HB2 -1.57 -0.04 -0.09 -0.04 3.06 1.32 3kn5B1 TYR 423 HB3 -0.27 0.02 -0.12 -0.04 2.98 2.57 3kn5B1 TYR 423 HD2 -0.26 0.04 -0.29 -0.04 7.15 6.60 3kn5B1 TYR 423 HE2 -0.04 0.01 -0.15 -0.04 6.85 6.64 3kn5B1 ASP 424 H 0.02 0.66 0.34 -0.55 8.40 8.88 3kn5B1 ASP 424 HA 0.04 0.17 0.88 -0.75 4.63 4.96 3kn5B1 ASP 424 HB2 0.04 -0.00 0.07 -0.04 2.71 2.78 3kn5B1 ASP 424 HB3 0.05 0.01 -0.06 -0.04 2.70 2.65 3kn5B1 LEU 425 H 0.15 0.23 0.14 -0.55 8.37 8.34 3kn5B1 LEU 425 HA 0.19 0.19 0.84 -0.75 4.35 4.82 3kn5B1 LEU 425 HB2 0.39 -0.01 -0.10 -0.04 1.64 1.88 3kn5B1 LEU 425 HB3 0.23 -0.03 0.02 -0.04 1.64 1.83 3kn5B1 LEU 425 HG 0.19 0.04 -0.19 -0.04 1.64 1.64 3kn5B1 LEU 425 HD13 0.27 0.03 -0.17 -0.04 0.93 1.02 3kn5B1 LEU 425 HD23 0.38 -0.01 -0.13 -0.04 0.89 1.09 3kn5B1 ASP 426 H 0.11 0.43 0.13 -0.55 8.40 8.52 3kn5B1 ASP 426 HA 0.07 0.14 0.96 -0.75 4.63 5.04 3kn5B1 ASP 426 HB2 0.07 0.04 -0.01 -0.04 2.71 2.77 3kn5B1 ASP 426 HB3 0.06 0.03 0.20 -0.04 2.70 2.95 3kn5B1 LEU 427 H 0.06 0.23 0.06 -0.55 8.37 8.18 3kn5B1 LEU 427 HA 0.06 0.18 0.30 -0.75 4.35 4.14 3kn5B1 LEU 427 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 3kn5B1 LEU 427 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 3kn5B1 LEU 427 HG 0.06 0.03 -0.01 -0.04 1.64 1.68 3kn5B1 LEU 427 HD13 0.11 0.02 -0.21 -0.04 0.93 0.81 3kn5B1 LEU 427 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 3kn5B1 LYS 428 H 0.04 -0.04 -0.31 -0.55 8.42 7.56 3kn5B1 LYS 428 HA 0.03 0.08 0.49 -0.75 4.32 4.17 3kn5B1 LYS 428 HB2 0.03 0.01 -0.03 -0.04 1.87 1.84 3kn5B1 LYS 428 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3kn5B1 LYS 428 HG2 0.02 0.02 0.00 -0.04 1.46 1.47 3kn5B1 LYS 428 HG3 0.03 -0.12 0.04 -0.04 1.46 1.37 3kn5B1 LYS 428 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 3kn5B1 LYS 428 HD3 0.02 0.02 -0.02 -0.04 1.68 1.67 3kn5B1 LYS 428 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3kn5B1 LYS 428 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3kn5B1 ASP 429 H 0.04 0.02 -0.15 -0.55 8.40 7.76 3kn5B1 ASP 429 HA 0.03 -0.00 0.44 -0.75 4.63 4.34 3kn5B1 ASP 429 HB2 0.04 0.09 0.10 -0.04 2.71 2.90 3kn5B1 ASP 429 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 3kn5B1 LYS 430 H 0.02 0.03 0.15 -0.55 8.42 8.07 3kn5B1 LYS 430 HA 0.02 0.14 0.45 -0.75 4.32 4.19 3kn5B1 LYS 430 HB2 0.02 0.02 0.09 -0.04 1.87 1.95 3kn5B1 LYS 430 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 3kn5B1 LYS 430 HG2 0.02 -0.10 0.07 -0.04 1.46 1.41 3kn5B1 LYS 430 HG3 0.02 0.15 -0.15 -0.04 1.46 1.44 3kn5B1 LYS 430 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3kn5B1 LYS 430 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 3kn5B1 LYS 430 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 3kn5B1 LYS 430 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3kn5B1 PRO 431 HA 0.03 0.03 0.52 -0.51 4.44 4.51 3kn5B1 PRO 431 HB2 0.01 -0.07 -0.02 -0.04 2.28 2.16 3kn5B1 PRO 431 HB3 0.01 0.12 0.19 -0.04 2.02 2.30 3kn5B1 PRO 431 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 3kn5B1 PRO 431 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 3kn5B1 PRO 431 HD2 0.02 0.06 0.18 -0.04 3.68 3.89 3kn5B1 PRO 431 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 3kn5B1 LEU 432 H 0.03 0.27 0.33 -0.55 8.37 8.45 3kn5B1 LEU 432 HA 0.03 0.08 0.54 -0.75 4.35 4.25 3kn5B1 LEU 432 HB2 0.03 -0.06 -0.10 -0.04 1.64 1.47 3kn5B1 LEU 432 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 3kn5B1 LEU 432 HG 0.04 -0.08 -0.03 -0.04 1.64 1.52 3kn5B1 LEU 432 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.74 3kn5B1 LEU 432 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 3kn5B1 GLY 433 H 0.01 0.33 -0.00 -0.55 8.43 8.22 3kn5B1 GLY 433 HA2 0.02 0.10 0.38 -0.51 4.01 4.00 3kn5B1 GLY 433 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 3kn5B1 GLU 434 H 0.01 0.16 0.11 -0.55 8.60 8.33 3kn5B1 GLU 434 HA -0.02 0.19 0.92 -0.75 4.29 4.63 3kn5B1 GLU 434 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 3kn5B1 GLU 434 HB3 -0.02 -0.10 0.29 -0.04 1.99 2.12 3kn5B1 GLU 434 HG2 -0.00 0.13 -0.11 -0.04 2.34 2.31 3kn5B1 GLU 434 HG3 0.00 -0.01 -0.21 -0.04 2.34 2.09 3kn5B1 GLY 435 H -0.04 0.23 0.24 -0.55 8.43 8.32 3kn5B1 GLY 435 HA2 -0.03 0.02 0.25 -0.51 4.01 3.74 3kn5B1 GLY 435 HA3 -0.02 0.19 0.87 -0.51 4.01 4.54 3kn5B1 SER 436 H -0.05 0.18 0.11 -0.55 8.46 8.16 3kn5B1 SER 436 HA -0.38 0.04 0.52 -0.75 4.49 3.91 3kn5B1 SER 436 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 3kn5B1 SER 436 HB3 -0.06 0.04 0.04 -0.04 3.93 3.91 3kn5B1 PHE 437 H -0.43 0.22 0.33 -0.55 8.34 7.91 3kn5B1 PHE 437 HA -0.01 0.02 0.39 -0.75 4.62 4.26 3kn5B1 PHE 437 HB2 -0.03 0.20 -0.08 -0.04 3.15 3.20 3kn5B1 PHE 437 HB3 -0.01 -0.14 0.24 -0.04 3.06 3.11 3kn5B1 PHE 437 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.22 3kn5B1 PHE 437 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 3kn5B1 PHE 437 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 3kn5B1 SER 438 H -0.03 0.28 -0.50 -0.55 8.46 7.66 3kn5B1 SER 438 HA -0.08 0.33 0.87 -0.75 4.49 4.86 3kn5B1 SER 438 HB2 -0.07 -0.02 -0.08 -0.04 3.95 3.74 3kn5B1 SER 438 HB3 -0.03 0.07 -0.31 -0.04 3.93 3.62 3kn5B1 ILE 439 H -0.11 0.49 0.28 -0.55 8.25 8.36 3kn5B1 ILE 439 HA -0.04 0.13 0.68 -0.75 4.18 4.21 3kn5B1 ILE 439 HB -0.05 0.03 -0.17 -0.04 1.89 1.66 3kn5B1 ILE 439 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.33 3kn5B1 ILE 439 HG13 -0.01 0.22 0.30 -0.04 1.21 1.67 3kn5B1 ILE 439 HG23 -0.10 -0.00 -0.08 -0.04 0.93 0.71 3kn5B1 ILE 439 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 3kn5B1 CYS 440 H -0.01 0.71 0.28 -0.55 8.50 8.93 3kn5B1 CYS 440 HA -0.02 0.37 1.26 -0.75 4.58 5.43 3kn5B1 CYS 440 HB2 -0.00 -0.02 -0.09 -0.04 2.97 2.81 3kn5B1 CYS 440 HB3 0.01 -0.09 0.03 -0.04 2.97 2.87 3kn5B1 ARG 441 H 0.02 0.72 0.39 -0.55 8.46 9.05 3kn5B1 ARG 441 HA 0.04 0.04 1.00 -0.75 4.34 4.67 3kn5B1 ARG 441 HB2 0.06 -0.04 -0.06 -0.04 1.90 1.82 3kn5B1 ARG 441 HB3 0.08 0.15 -0.04 -0.04 1.80 1.95 3kn5B1 ARG 441 HG2 0.04 0.07 -0.08 -0.04 1.67 1.65 3kn5B1 ARG 441 HG3 0.02 -0.07 -0.39 -0.04 1.67 1.18 3kn5B1 ARG 441 HD2 0.09 -0.07 -0.16 -0.04 3.22 3.05 3kn5B1 ARG 441 HD3 0.08 0.12 -0.14 -0.04 3.22 3.24 3kn5B1 LYS 442 H 0.07 0.19 0.17 -0.55 8.42 8.29 3kn5B1 LYS 442 HA 0.10 0.22 1.00 -0.75 4.32 4.88 3kn5B1 LYS 442 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 3kn5B1 LYS 442 HB3 0.06 -0.02 0.17 -0.04 1.79 1.97 3kn5B1 LYS 442 HG2 0.07 -0.10 -0.15 -0.04 1.46 1.24 3kn5B1 LYS 442 HG3 0.10 0.20 -0.21 -0.04 1.46 1.51 3kn5B1 LYS 442 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 3kn5B1 LYS 442 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 3kn5B1 LYS 442 HE2 0.05 -0.06 -0.12 -0.04 2.99 2.83 3kn5B1 LYS 442 HE3 0.06 0.07 -0.09 -0.04 2.99 3.00 3kn5B1 CYS 443 H 0.18 0.65 0.31 -0.55 8.50 9.10 3kn5B1 CYS 443 HA 0.18 0.14 0.87 -0.75 4.58 5.01 3kn5B1 CYS 443 HB2 0.28 0.12 0.02 -0.04 2.97 3.34 3kn5B1 CYS 443 HB3 0.28 -0.06 -0.22 -0.04 2.97 2.93 3kn5B1 VAL 444 H 0.22 0.58 0.27 -0.55 8.24 8.76 3kn5B1 VAL 444 HA 0.28 0.29 0.93 -0.75 4.13 4.88 3kn5B1 VAL 444 HB 0.09 -0.08 -0.05 -0.04 2.12 2.04 3kn5B1 VAL 444 HG13 0.08 0.04 -0.37 -0.04 0.97 0.68 3kn5B1 VAL 444 HG23 0.09 0.00 -0.33 -0.04 0.95 0.67 3kn5B1 HIS 445 H 0.43 0.66 0.20 -0.55 8.41 9.15 3kn5B1 HIS 445 HA -0.50 0.17 0.68 -0.75 4.63 4.22 3kn5B1 HIS 445 HB2 0.22 0.07 0.08 -0.04 3.26 3.59 3kn5B1 HIS 445 HB3 0.15 -0.19 0.20 -0.04 3.20 3.31 3kn5B1 HIS 445 HD2 -1.26 0.03 -0.06 -0.04 6.97 5.63 3kn5B1 HIS 445 HE1 -0.03 0.05 0.01 -0.04 7.75 7.74 3kn5B1 LYS 446 H -0.43 0.69 0.40 -0.55 8.42 8.53 3kn5B1 LYS 446 HA -0.12 0.02 0.23 -0.75 4.32 3.69 3kn5B1 LYS 446 HB2 -0.31 -0.01 0.18 -0.04 1.87 1.69 3kn5B1 LYS 446 HB3 -0.16 -0.00 -0.02 -0.04 1.79 1.56 3kn5B1 LYS 446 HG2 -0.11 -0.07 -0.09 -0.04 1.46 1.15 3kn5B1 LYS 446 HG3 -0.20 0.00 -0.26 -0.04 1.46 0.96 3kn5B1 LYS 446 HD2 -0.19 0.16 -0.09 -0.04 1.69 1.53 3kn5B1 LYS 446 HD3 -0.12 -0.08 -0.08 -0.04 1.68 1.37 3kn5B1 LYS 446 HE2 -0.17 -0.05 -0.62 -0.04 2.99 2.11 3kn5B1 LYS 446 HE3 -0.13 0.06 -0.13 -0.04 2.99 2.74 3kn5B1 LYS 447 H -0.53 0.12 -0.02 -0.55 8.42 7.44 3kn5B1 LYS 447 HA -0.08 0.08 0.38 -0.75 4.32 3.94 3kn5B1 LYS 447 HB2 -0.25 -0.06 0.13 -0.04 1.87 1.64 3kn5B1 LYS 447 HB3 0.04 0.04 -0.02 -0.04 1.79 1.81 3kn5B1 LYS 447 HG2 -0.03 0.01 0.05 -0.04 1.46 1.44 3kn5B1 LYS 447 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3kn5B1 LYS 447 HD2 -0.16 -0.11 0.02 -0.04 1.69 1.41 3kn5B1 LYS 447 HD3 -0.07 0.03 0.02 -0.04 1.68 1.63 3kn5B1 LYS 447 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 3kn5B1 LYS 447 HE3 -0.05 0.04 0.03 -0.04 2.99 2.98 3kn5B1 SER 448 H 0.34 0.01 -0.10 -0.55 8.46 8.16 3kn5B1 SER 448 HA 0.09 0.12 0.41 -0.75 4.49 4.36 3kn5B1 SER 448 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 3kn5B1 SER 448 HB3 0.19 -0.00 0.06 -0.04 3.93 4.14 3kn5B1 ASN 449 H 0.05 0.61 -0.31 -0.55 8.53 8.33 3kn5B1 ASN 449 HA 0.04 0.03 0.20 -0.75 4.76 4.28 3kn5B1 ASN 449 HB2 0.01 0.08 -0.13 -0.04 2.88 2.80 3kn5B1 ASN 449 HB3 0.02 0.15 0.28 -0.04 2.79 3.20 3kn5B1 ASN 449 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 3kn5B1 ASN 449 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 3kn5B1 GLN 450 H 0.18 -0.00 -0.14 -0.55 8.47 7.96 3kn5B1 GLN 450 HA -0.04 0.21 0.79 -0.75 4.36 4.57 3kn5B1 GLN 450 HB2 0.03 0.05 -0.08 -0.04 2.15 2.11 3kn5B1 GLN 450 HB3 0.07 -0.09 -0.02 -0.04 2.02 1.94 3kn5B1 GLN 450 HG2 -0.46 0.09 -0.02 -0.04 2.40 1.97 3kn5B1 GLN 450 HG3 -0.14 0.03 0.05 -0.04 2.39 2.28 3kn5B1 GLN 450 HE21 -0.16 -0.02 -0.01 -0.04 6.97 6.74 3kn5B1 GLN 450 HE22 -0.32 0.05 0.02 -0.04 7.69 7.40 3kn5B1 ALA 451 H -0.16 0.16 0.19 -0.55 8.40 8.05 3kn5B1 ALA 451 HA 0.07 0.24 0.87 -0.75 4.34 4.76 3kn5B1 ALA 451 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 3kn5B1 PHE 452 H 0.29 0.48 0.30 -0.55 8.34 8.86 3kn5B1 PHE 452 HA 0.05 0.07 0.86 -0.75 4.62 4.84 3kn5B1 PHE 452 HB2 0.12 -0.11 -0.10 -0.04 3.15 3.02 3kn5B1 PHE 452 HB3 0.07 0.30 0.12 -0.04 3.06 3.50 3kn5B1 PHE 452 HD2 0.15 0.03 -0.19 -0.04 7.28 7.23 3kn5B1 PHE 452 HE2 -0.18 -0.04 -0.10 -0.04 7.38 7.03 3kn5B1 PHE 452 HZ -0.30 -0.00 -0.09 -0.04 7.32 6.88 3kn5B1 ALA 453 H 0.21 0.62 0.12 -0.55 8.40 8.80 3kn5B1 ALA 453 HA 0.12 0.23 1.00 -0.75 4.34 4.93 3kn5B1 ALA 453 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.40 3kn5B1 VAL 454 H 0.07 0.81 0.34 -0.55 8.24 8.92 3kn5B1 VAL 454 HA 0.01 0.32 1.05 -0.75 4.13 4.76 3kn5B1 VAL 454 HB 0.04 -0.01 -0.20 -0.04 2.12 1.91 3kn5B1 VAL 454 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3kn5B1 VAL 454 HG23 -0.25 -0.01 -0.35 -0.04 0.95 0.30 3kn5B1 LYS 455 H -0.04 0.65 0.29 -0.55 8.42 8.76 3kn5B1 LYS 455 HA -0.07 0.27 1.05 -0.75 4.32 4.82 3kn5B1 LYS 455 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.83 3kn5B1 LYS 455 HB3 -0.06 -0.04 0.18 -0.04 1.79 1.83 3kn5B1 LYS 455 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.14 3kn5B1 LYS 455 HG3 -0.05 0.00 -0.13 -0.04 1.46 1.25 3kn5B1 LYS 455 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 3kn5B1 LYS 455 HD3 -0.05 -0.00 -0.10 -0.04 1.68 1.49 3kn5B1 LYS 455 HE2 -0.06 0.04 -0.15 -0.04 2.99 2.77 3kn5B1 LYS 455 HE3 -0.04 0.02 -0.15 -0.04 2.99 2.78 3kn5B1 ILE 456 H -0.16 0.75 0.33 -0.55 8.25 8.63 3kn5B1 ILE 456 HA -0.50 0.27 0.95 -0.75 4.18 4.13 3kn5B1 ILE 456 HB -0.30 0.00 0.09 -0.04 1.89 1.64 3kn5B1 ILE 456 HG12 -0.32 -0.03 -0.20 -0.04 1.49 0.90 3kn5B1 ILE 456 HG13 -0.19 -0.05 -0.37 -0.04 1.21 0.56 3kn5B1 ILE 456 HG23 -0.90 -0.02 -0.21 -0.04 0.93 -0.24 3kn5B1 ILE 456 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 3kn5B1 ILE 457 H -0.40 0.49 0.33 -0.55 8.25 8.13 3kn5B1 ILE 457 HA -0.13 0.32 1.22 -0.75 4.18 4.84 3kn5B1 ILE 457 HB -0.12 -0.06 0.05 -0.04 1.89 1.72 3kn5B1 ILE 457 HG12 -0.09 0.02 -0.24 -0.04 1.49 1.14 3kn5B1 ILE 457 HG13 -0.16 -0.19 -0.83 -0.04 1.21 -0.01 3kn5B1 ILE 457 HG23 -0.03 0.06 -0.07 -0.04 0.93 0.84 3kn5B1 ILE 457 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 3kn5B1 SER 458 H 0.03 0.71 0.38 -0.55 8.46 9.04 3kn5B1 SER 458 HA 0.27 0.17 0.54 -0.75 4.49 4.73 3kn5B1 SER 458 HB2 0.16 0.04 0.18 -0.04 3.95 4.29 3kn5B1 SER 458 HB3 0.09 0.07 0.28 -0.04 3.93 4.33 3kn5B1 LYS 459 H 0.01 0.59 0.34 -0.55 8.42 8.81 3kn5B1 LYS 459 HA -0.01 0.05 0.36 -0.75 4.32 3.97 3kn5B1 LYS 459 HB2 -0.03 0.07 0.15 -0.04 1.87 2.03 3kn5B1 LYS 459 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 3kn5B1 LYS 459 HG2 0.02 -0.07 -0.52 -0.04 1.46 0.86 3kn5B1 LYS 459 HG3 0.02 0.22 -0.24 -0.04 1.46 1.42 3kn5B1 LYS 459 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 3kn5B1 LYS 459 HD3 0.06 -0.07 -0.08 -0.04 1.68 1.55 3kn5B1 LYS 459 HE2 0.13 0.11 -0.10 -0.04 2.99 3.09 3kn5B1 LYS 459 HE3 0.23 -0.05 -0.07 -0.04 2.99 3.05 3kn5B1 ARG 460 H -0.11 0.05 -0.48 -0.55 8.46 7.37 3kn5B1 ARG 460 HA -0.12 0.12 0.53 -0.75 4.34 4.11 3kn5B1 ARG 460 HB2 -0.56 0.03 -0.02 -0.04 1.90 1.30 3kn5B1 ARG 460 HB3 -0.29 0.03 0.12 -0.04 1.80 1.62 3kn5B1 ARG 460 HG2 -0.13 -0.02 0.03 -0.04 1.67 1.51 3kn5B1 ARG 460 HG3 -0.21 -0.03 0.05 -0.04 1.67 1.44 3kn5B1 ARG 460 HD2 -0.11 0.02 0.03 -0.04 3.22 3.12 3kn5B1 ARG 460 HD3 -0.12 -0.00 0.03 -0.04 3.22 3.09 3kn5B1 MET 461 H -0.09 0.61 -0.27 -0.55 8.47 8.17 3kn5B1 MET 461 HA -0.07 0.17 0.72 -0.75 4.52 4.59 3kn5B1 MET 461 HB2 -0.02 0.18 0.04 -0.04 2.15 2.30 3kn5B1 MET 461 HB3 -0.01 -0.07 0.14 -0.04 2.03 2.05 3kn5B1 MET 461 HG2 -0.16 -0.12 -0.16 -0.04 2.63 2.15 3kn5B1 MET 461 HG3 0.16 0.11 -0.01 -0.04 2.56 2.77 3kn5B1 MET 461 HE3 0.07 0.05 -0.01 -0.04 2.10 2.17 3kn5B1 GLU 462 H -0.04 0.42 -0.48 -0.55 8.60 7.95 3kn5B1 GLU 462 HA -0.00 0.01 0.07 -0.75 4.29 3.61 3kn5B1 GLU 462 HB2 -0.01 0.39 0.19 -0.04 2.09 2.62 3kn5B1 GLU 462 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3kn5B1 GLU 462 HG2 0.04 0.03 0.00 -0.04 2.34 2.38 3kn5B1 GLU 462 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 3kn5B1 ALA 463 H -0.02 0.15 -0.20 -0.55 8.40 7.79 3kn5B1 ALA 463 HA -0.00 0.10 0.55 -0.75 4.34 4.23 3kn5B1 ALA 463 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3kn5B1 ASN 464 H -0.01 0.20 -0.06 -0.55 8.53 8.11 3kn5B1 ASN 464 HA -0.01 0.10 0.48 -0.75 4.76 4.58 3kn5B1 ASN 464 HB2 -0.01 -0.04 0.14 -0.04 2.88 2.93 3kn5B1 ASN 464 HB3 -0.03 0.06 0.12 -0.04 2.79 2.90 3kn5B1 ASN 464 HD21 -0.16 0.49 0.16 -0.04 7.03 7.47 3kn5B1 ASN 464 HD22 -0.09 -0.11 -0.13 -0.04 7.74 7.37 3kn5B1 THR 465 H -0.02 0.42 -0.20 -0.55 8.28 7.93 3kn5B1 THR 465 HA -0.03 0.05 0.41 -0.75 4.39 4.06 3kn5B1 THR 465 HB -0.05 -0.03 -0.02 -0.04 4.32 4.17 3kn5B1 THR 465 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.96 3kn5B1 GLN 466 H 0.00 0.44 -0.28 -0.55 8.47 8.09 3kn5B1 GLN 466 HA 0.01 0.01 0.53 -0.75 4.36 4.16 3kn5B1 GLN 466 HB2 0.00 0.18 0.18 -0.04 2.15 2.47 3kn5B1 GLN 466 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 3kn5B1 GLN 466 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 3kn5B1 GLN 466 HG3 0.03 0.17 0.09 -0.04 2.39 2.64 3kn5B1 GLN 466 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 3kn5B1 GLN 466 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 3kn5B1 LYS 467 H -0.00 0.42 -0.21 -0.55 8.42 8.08 3kn5B1 LYS 467 HA 0.01 0.01 0.43 -0.75 4.32 4.02 3kn5B1 LYS 467 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 3kn5B1 LYS 467 HB3 0.00 0.21 0.22 -0.04 1.79 2.19 3kn5B1 LYS 467 HG2 0.03 -0.11 -0.09 -0.04 1.46 1.25 3kn5B1 LYS 467 HG3 0.03 0.02 -0.03 -0.04 1.46 1.44 3kn5B1 LYS 467 HD2 0.04 -0.08 -0.92 -0.04 1.69 0.69 3kn5B1 LYS 467 HD3 0.06 0.08 -0.37 -0.04 1.68 1.40 3kn5B1 LYS 467 HE2 -0.00 0.05 0.09 -0.04 2.99 3.08 3kn5B1 LYS 467 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 3kn5B1 GLU 468 H -0.01 0.56 -0.11 -0.55 8.60 8.50 3kn5B1 GLU 468 HA 0.04 0.11 0.31 -0.75 4.29 3.99 3kn5B1 GLU 468 HB2 -0.02 0.10 -0.03 -0.04 2.09 2.09 3kn5B1 GLU 468 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 3kn5B1 GLU 468 HG2 -0.01 0.01 -0.36 -0.04 2.34 1.95 3kn5B1 GLU 468 HG3 0.06 -0.12 -0.31 -0.04 2.34 1.93 3kn5B1 ILE 469 H -0.02 0.59 -0.25 -0.55 8.25 8.03 3kn5B1 ILE 469 HA -0.05 -0.02 0.37 -0.75 4.18 3.73 3kn5B1 ILE 469 HB -0.01 0.11 0.11 -0.04 1.89 2.06 3kn5B1 ILE 469 HG12 -0.04 -0.09 -0.05 -0.04 1.49 1.27 3kn5B1 ILE 469 HG13 -0.03 0.25 0.05 -0.04 1.21 1.44 3kn5B1 ILE 469 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3kn5B1 ILE 469 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3kn5B1 THR 470 H -0.01 0.54 -0.23 -0.55 8.28 8.03 3kn5B1 THR 470 HA -0.02 0.01 0.45 -0.75 4.39 4.07 3kn5B1 THR 470 HB -0.00 0.14 0.14 -0.04 4.32 4.55 3kn5B1 THR 470 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3kn5B1 ALA 471 H -0.01 0.63 -0.13 -0.55 8.40 8.35 3kn5B1 ALA 471 HA 0.01 0.05 0.33 -0.75 4.34 3.98 3kn5B1 ALA 471 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 3kn5B1 LEU 472 H -0.14 0.50 -0.27 -0.55 8.37 7.92 3kn5B1 LEU 472 HA -0.50 0.02 0.30 -0.75 4.35 3.42 3kn5B1 LEU 472 HB2 -0.13 0.12 0.11 -0.04 1.64 1.69 3kn5B1 LEU 472 HB3 -0.16 -0.06 -0.06 -0.04 1.64 1.32 3kn5B1 LEU 472 HG -0.38 0.00 -0.03 -0.04 1.64 1.19 3kn5B1 LEU 472 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.66 3kn5B1 LEU 472 HD23 -0.32 -0.03 -0.09 -0.04 0.89 0.41 3kn5B1 LYS 473 H -0.08 0.39 -0.31 -0.55 8.42 7.88 3kn5B1 LYS 473 HA -0.04 0.04 0.59 -0.75 4.32 4.15 3kn5B1 LYS 473 HB2 -0.03 0.08 0.13 -0.04 1.87 2.00 3kn5B1 LYS 473 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 3kn5B1 LYS 473 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 3kn5B1 LYS 473 HG3 -0.05 0.22 0.05 -0.04 1.46 1.63 3kn5B1 LYS 473 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3kn5B1 LYS 473 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 3kn5B1 LYS 473 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 3kn5B1 LYS 473 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.80 3kn5B1 LEU 474 H -0.04 0.60 -0.06 -0.55 8.37 8.33 3kn5B1 LEU 474 HA -0.00 0.01 0.54 -0.75 4.35 4.14 3kn5B1 LEU 474 HB2 -0.02 0.10 0.11 -0.04 1.64 1.79 3kn5B1 LEU 474 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 3kn5B1 LEU 474 HG -0.01 0.07 0.06 -0.04 1.64 1.71 3kn5B1 LEU 474 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.80 3kn5B1 LEU 474 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 3kn5B1 CYS 475 H -0.05 0.24 -0.51 -0.55 8.50 7.63 3kn5B1 CYS 475 HA 0.12 0.13 0.48 -0.75 4.58 4.56 3kn5B1 CYS 475 HB2 -0.07 0.08 -0.07 -0.04 2.97 2.86 3kn5B1 CYS 475 HB3 0.14 -0.12 0.02 -0.04 2.97 2.97 3kn5B1 GLU 476 H 0.02 0.19 -0.38 -0.55 8.60 7.87 3kn5B1 GLU 476 HA 0.02 -0.06 0.43 -0.75 4.29 3.93 3kn5B1 GLU 476 HB2 0.01 0.20 0.23 -0.04 2.09 2.48 3kn5B1 GLU 476 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 3kn5B1 GLU 476 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3kn5B1 GLU 476 HG3 0.02 -0.07 0.08 -0.04 2.34 2.32 3kn5B1 GLY 477 H 0.04 0.11 0.12 -0.55 8.43 8.15 3kn5B1 GLY 477 HA2 0.00 -0.07 0.31 -0.51 4.01 3.74 3kn5B1 GLY 477 HA3 0.00 0.22 0.78 -0.51 4.01 4.50 3kn5B1 HIS 478 H 0.06 0.49 -0.11 -0.55 8.41 8.30 3kn5B1 HIS 478 HA -0.15 0.10 0.60 -0.75 4.63 4.43 3kn5B1 HIS 478 HB2 -0.37 0.10 0.10 -0.04 3.26 3.04 3kn5B1 HIS 478 HB3 0.00 0.00 0.08 -0.04 3.20 3.25 3kn5B1 HIS 478 HD2 -0.24 0.05 -0.02 -0.04 6.97 6.71 3kn5B1 HIS 478 HE1 -0.04 0.07 -0.02 -0.04 7.75 7.72 3kn5B1 PRO 479 HA 0.00 0.12 0.37 -0.51 4.44 4.42 3kn5B1 PRO 479 HB2 -0.05 0.00 0.05 -0.04 2.28 2.24 3kn5B1 PRO 479 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 3kn5B1 PRO 479 HG2 -0.28 0.01 0.04 -0.04 2.03 1.76 3kn5B1 PRO 479 HG3 -0.21 0.03 0.09 -0.04 2.03 1.90 3kn5B1 PRO 479 HD2 -1.38 0.04 0.20 -0.04 3.68 2.50 3kn5B1 PRO 479 HD3 -0.37 0.24 0.30 -0.04 3.65 3.78 3kn5B1 ASN 480 H 0.74 0.07 -0.37 -0.55 8.53 8.42 3kn5B1 ASN 480 HA 0.08 0.40 1.01 -0.75 4.76 5.49 3kn5B1 ASN 480 HB2 0.21 -0.04 0.03 -0.04 2.88 3.04 3kn5B1 ASN 480 HB3 0.04 -0.03 0.11 -0.04 2.79 2.87 3kn5B1 ASN 480 HD21 -0.00 -0.07 -0.00 -0.04 7.03 6.92 3kn5B1 ASN 480 HD22 0.02 0.45 0.13 -0.04 7.74 8.30 3kn5B1 ILE 481 H 0.15 0.44 -0.26 -0.55 8.25 8.03 3kn5B1 ILE 481 HA 0.13 0.01 0.92 -0.75 4.18 4.49 3kn5B1 ILE 481 HB 0.11 0.12 0.01 -0.04 1.89 2.09 3kn5B1 ILE 481 HG12 0.08 0.01 -0.12 -0.04 1.49 1.41 3kn5B1 ILE 481 HG13 -0.04 -0.19 -0.38 -0.04 1.21 0.56 3kn5B1 ILE 481 HG23 0.13 0.05 -0.10 -0.04 0.93 0.97 3kn5B1 ILE 481 HD13 0.10 0.04 -0.05 -0.04 0.88 0.94 3kn5B1 VAL 482 H 0.15 0.59 0.16 -0.55 8.24 8.60 3kn5B1 VAL 482 HA 0.07 -0.02 0.30 -0.75 4.13 3.73 3kn5B1 VAL 482 HB 0.11 0.06 -0.03 -0.04 2.12 2.23 3kn5B1 VAL 482 HG13 0.15 -0.03 -0.05 -0.04 0.97 1.00 3kn5B1 VAL 482 HG23 0.08 0.00 -0.07 -0.04 0.95 0.92 3kn5B1 LYS 483 H 0.06 0.05 0.17 -0.55 8.42 8.15 3kn5B1 LYS 483 HA 0.02 0.19 0.66 -0.75 4.32 4.44 3kn5B1 LYS 483 HB2 0.05 0.12 0.03 -0.04 1.87 2.03 3kn5B1 LYS 483 HB3 0.07 -0.09 0.15 -0.04 1.79 1.88 3kn5B1 LYS 483 HG2 0.09 -0.05 -0.09 -0.04 1.46 1.37 3kn5B1 LYS 483 HG3 0.09 -0.02 -0.50 -0.04 1.46 0.99 3kn5B1 LYS 483 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 3kn5B1 LYS 483 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 3kn5B1 LYS 483 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 3kn5B1 LYS 483 HE3 0.12 -0.04 -0.14 -0.04 2.99 2.89 3kn5B1 LEU 484 H 0.00 0.25 0.09 -0.55 8.37 8.17 3kn5B1 LEU 484 HA 0.04 0.08 0.81 -0.75 4.35 4.52 3kn5B1 LEU 484 HB2 -0.04 -0.02 -0.04 -0.04 1.64 1.50 3kn5B1 LEU 484 HB3 -0.03 0.05 0.07 -0.04 1.64 1.68 3kn5B1 LEU 484 HG -0.04 0.02 -0.46 -0.04 1.64 1.12 3kn5B1 LEU 484 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.73 3kn5B1 LEU 484 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 3kn5B1 HIS 485 H 0.13 0.51 0.29 -0.55 8.41 8.79 3kn5B1 HIS 485 HA -0.01 0.05 0.40 -0.75 4.63 4.32 3kn5B1 HIS 485 HB2 0.06 -0.05 -0.02 -0.04 3.26 3.22 3kn5B1 HIS 485 HB3 -0.12 0.01 0.10 -0.04 3.20 3.15 3kn5B1 HIS 485 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 3kn5B1 HIS 485 HE1 -0.28 -0.04 -0.08 -0.04 7.75 7.30 3kn5B1 GLU 486 H -0.04 0.19 0.20 -0.55 8.60 8.40 3kn5B1 GLU 486 HA -0.20 0.24 0.35 -0.75 4.29 3.91 3kn5B1 GLU 486 HB2 -0.46 -0.07 0.13 -0.04 2.09 1.65 3kn5B1 GLU 486 HB3 -0.38 0.16 0.08 -0.04 1.99 1.81 3kn5B1 GLU 486 HG2 -0.20 -0.07 -0.17 -0.04 2.34 1.86 3kn5B1 GLU 486 HG3 0.10 -0.06 -0.16 -0.04 2.34 2.18 3kn5B1 VAL 487 H -0.38 0.24 0.16 -0.55 8.24 7.71 3kn5B1 VAL 487 HA -0.11 0.35 1.13 -0.75 4.13 4.75 3kn5B1 VAL 487 HB -0.12 -0.01 0.07 -0.04 2.12 2.02 3kn5B1 VAL 487 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 3kn5B1 VAL 487 HG23 -0.08 -0.00 -0.20 -0.04 0.95 0.63 3kn5B1 PHE 488 H 0.13 0.60 0.37 -0.55 8.34 8.89 3kn5B1 PHE 488 HA 0.12 0.24 1.02 -0.75 4.62 5.24 3kn5B1 PHE 488 HB2 0.01 -0.07 0.03 -0.04 3.15 3.08 3kn5B1 PHE 488 HB3 0.05 -0.06 0.03 -0.04 3.06 3.04 3kn5B1 PHE 488 HD2 0.11 -0.00 -0.12 -0.04 7.28 7.23 3kn5B1 PHE 488 HE2 0.18 0.02 -0.16 -0.04 7.38 7.38 3kn5B1 PHE 488 HZ 0.13 0.03 -0.12 -0.04 7.32 7.32 3kn5B1 HIS 489 H 0.37 0.24 0.22 -0.55 8.41 8.70 3kn5B1 HIS 489 HA 0.22 0.28 1.10 -0.75 4.63 5.48 3kn5B1 HIS 489 HB2 0.10 -0.03 0.11 -0.04 3.26 3.41 3kn5B1 HIS 489 HB3 0.09 0.06 -0.03 -0.04 3.20 3.28 3kn5B1 HIS 489 HD2 0.04 -0.02 -0.21 -0.04 6.97 6.73 3kn5B1 HIS 489 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 3kn5B1 ASP 490 H 0.29 0.64 0.33 -0.55 8.40 9.12 3kn5B1 ASP 490 HA 0.18 0.21 0.31 -0.75 4.63 4.57 3kn5B1 ASP 490 HB2 0.16 0.01 0.25 -0.04 2.71 3.09 3kn5B1 ASP 490 HB3 0.24 0.02 0.17 -0.04 2.70 3.10 3kn5B1 GLN 491 H 0.08 0.19 0.13 -0.55 8.47 8.32 3kn5B1 GLN 491 HA 0.05 0.13 0.37 -0.75 4.36 4.15 3kn5B1 GLN 491 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 3kn5B1 GLN 491 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 3kn5B1 GLN 491 HG2 0.02 0.04 0.05 -0.04 2.40 2.48 3kn5B1 GLN 491 HG3 0.04 -0.04 0.07 -0.04 2.39 2.43 3kn5B1 GLN 491 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 3kn5B1 GLN 491 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3kn5B1 LEU 492 H 0.01 -0.08 -0.42 -0.55 8.37 7.33 3kn5B1 LEU 492 HA -0.13 0.16 0.72 -0.75 4.35 4.35 3kn5B1 LEU 492 HB2 -0.15 -0.07 0.07 -0.04 1.64 1.44 3kn5B1 LEU 492 HB3 -0.81 0.02 -0.10 -0.04 1.64 0.71 3kn5B1 LEU 492 HG -0.07 -0.01 -0.03 -0.04 1.64 1.49 3kn5B1 LEU 492 HD13 -0.15 0.01 -0.03 -0.04 0.93 0.72 3kn5B1 LEU 492 HD23 -0.11 0.02 -0.01 -0.04 0.89 0.75 3kn5B1 HIS 493 H 0.03 0.03 0.02 -0.55 8.41 7.95 3kn5B1 HIS 493 HA -0.16 0.30 1.05 -0.75 4.63 5.07 3kn5B1 HIS 493 HB2 -0.44 -0.10 -0.11 -0.04 3.26 2.57 3kn5B1 HIS 493 HB3 -0.80 0.06 -0.14 -0.04 3.20 2.28 3kn5B1 HIS 493 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.80 3kn5B1 HIS 493 HE1 -0.02 -0.00 -0.11 -0.04 7.75 7.58 3kn5B1 THR 494 H -0.18 0.70 0.33 -0.55 8.28 8.58 3kn5B1 THR 494 HA -0.19 0.27 1.04 -0.75 4.39 4.75 3kn5B1 THR 494 HB -0.16 -0.04 0.10 -0.04 4.32 4.18 3kn5B1 THR 494 HG23 -0.31 0.01 -0.14 -0.04 1.22 0.73 3kn5B1 PHE 495 H 0.16 0.73 0.28 -0.55 8.34 8.96 3kn5B1 PHE 495 HA -0.25 0.31 1.00 -0.75 4.62 4.93 3kn5B1 PHE 495 HB2 -0.06 -0.12 0.11 -0.04 3.15 3.04 3kn5B1 PHE 495 HB3 -0.63 0.03 -0.10 -0.04 3.06 2.32 3kn5B1 PHE 495 HD2 -0.61 0.11 -0.25 -0.04 7.28 6.49 3kn5B1 PHE 495 HE2 -0.15 -0.00 -0.19 -0.04 7.38 7.00 3kn5B1 PHE 495 HZ 0.11 -0.01 -0.13 -0.04 7.32 7.25 3kn5B1 LEU 496 H -0.09 0.72 0.27 -0.55 8.37 8.73 3kn5B1 LEU 496 HA -0.03 0.25 0.99 -0.75 4.35 4.81 3kn5B1 LEU 496 HB2 -0.05 -0.01 0.23 -0.04 1.64 1.76 3kn5B1 LEU 496 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.57 3kn5B1 LEU 496 HG -0.05 0.06 -0.06 -0.04 1.64 1.55 3kn5B1 LEU 496 HD13 -0.09 0.04 -0.31 -0.04 0.93 0.53 3kn5B1 LEU 496 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3kn5B1 VAL 497 H 0.01 0.68 0.19 -0.55 8.24 8.58 3kn5B1 VAL 497 HA 0.00 0.18 0.87 -0.75 4.13 4.43 3kn5B1 VAL 497 HB -0.00 -0.24 0.22 -0.04 2.12 2.05 3kn5B1 VAL 497 HG13 -0.28 0.02 -0.14 -0.04 0.97 0.53 3kn5B1 VAL 497 HG23 0.04 0.02 -0.15 -0.04 0.95 0.82 3kn5B1 MET 498 H 0.08 0.65 0.38 -0.55 8.47 9.03 3kn5B1 MET 498 HA 0.11 0.16 0.95 -0.75 4.52 4.99 3kn5B1 MET 498 HB2 0.09 -0.01 -0.07 -0.04 2.15 2.12 3kn5B1 MET 498 HB3 0.08 0.05 0.06 -0.04 2.03 2.18 3kn5B1 MET 498 HG2 0.04 0.07 -0.06 -0.04 2.63 2.64 3kn5B1 MET 498 HG3 0.05 -0.06 -0.09 -0.04 2.56 2.42 3kn5B1 MET 498 HE3 0.04 0.09 -0.26 -0.04 2.10 1.92 3kn5B1 GLU 499 H 0.14 0.38 0.25 -0.55 8.60 8.82 3kn5B1 GLU 499 HA 0.19 0.06 0.67 -0.75 4.29 4.45 3kn5B1 GLU 499 HB2 0.04 0.08 0.05 -0.04 2.09 2.22 3kn5B1 GLU 499 HB3 0.11 0.02 0.14 -0.04 1.99 2.21 3kn5B1 GLU 499 HG2 0.08 -0.02 0.18 -0.04 2.34 2.54 3kn5B1 GLU 499 HG3 0.06 0.01 -0.19 -0.04 2.34 2.18 3kn5B1 LEU 500 H -0.02 0.23 0.21 -0.55 8.37 8.24 3kn5B1 LEU 500 HA 0.05 0.03 0.49 -0.75 4.35 4.17 3kn5B1 LEU 500 HB2 -0.04 0.09 -0.04 -0.04 1.64 1.62 3kn5B1 LEU 500 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 3kn5B1 LEU 500 HG 0.05 0.03 -0.49 -0.04 1.64 1.20 3kn5B1 LEU 500 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 3kn5B1 LEU 500 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 3kn5B1 LEU 501 H 0.04 0.16 0.08 -0.55 8.37 8.11 3kn5B1 LEU 501 HA 0.04 0.29 0.96 -0.75 4.35 4.87 3kn5B1 LEU 501 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 3kn5B1 LEU 501 HB3 0.05 0.11 -0.27 -0.04 1.64 1.49 3kn5B1 LEU 501 HG 0.05 0.06 -0.18 -0.04 1.64 1.53 3kn5B1 LEU 501 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 3kn5B1 LEU 501 HD23 0.04 0.01 -0.30 -0.04 0.89 0.61 3kn5B1 ASN 502 H 0.04 0.78 0.11 -0.55 8.53 8.91 3kn5B1 ASN 502 HA 0.04 0.17 0.76 -0.75 4.76 4.97 3kn5B1 ASN 502 HB2 0.02 0.07 0.09 -0.04 2.88 3.01 3kn5B1 ASN 502 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 3kn5B1 ASN 502 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 3kn5B1 ASN 502 HD22 0.03 0.05 -0.06 -0.04 7.74 7.71 3kn5B1 GLY 503 H 0.09 0.63 -0.44 -0.55 8.43 8.16 3kn5B1 GLY 503 HA2 0.06 0.00 0.24 -0.51 4.01 3.80 3kn5B1 GLY 503 HA3 0.17 -0.10 -0.05 -0.51 4.01 3.52 3kn5B1 GLY 504 H 0.09 0.08 -0.40 -0.55 8.43 7.65 3kn5B1 GLY 504 HA2 0.07 0.00 0.26 -0.51 4.01 3.83 3kn5B1 GLY 504 HA3 0.09 0.19 0.63 -0.51 4.01 4.41 3kn5B1 GLU 505 H 0.08 0.07 0.13 -0.55 8.60 8.33 3kn5B1 GLU 505 HA 0.03 0.33 0.78 -0.75 4.29 4.67 3kn5B1 GLU 505 HB2 0.09 -0.15 0.07 -0.04 2.09 2.06 3kn5B1 GLU 505 HB3 0.08 0.04 0.11 -0.04 1.99 2.17 3kn5B1 GLU 505 HG2 0.05 0.15 0.04 -0.04 2.34 2.53 3kn5B1 GLU 505 HG3 0.06 -0.03 0.08 -0.04 2.34 2.40 3kn5B1 LEU 506 H -0.07 0.64 0.30 -0.55 8.37 8.70 3kn5B1 LEU 506 HA 0.05 0.08 0.21 -0.75 4.35 3.94 3kn5B1 LEU 506 HB2 -0.28 0.07 0.08 -0.04 1.64 1.47 3kn5B1 LEU 506 HB3 -0.32 -0.02 0.20 -0.04 1.64 1.46 3kn5B1 LEU 506 HG -0.77 -0.04 -0.28 -0.04 1.64 0.51 3kn5B1 LEU 506 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 3kn5B1 LEU 506 HD23 -0.37 0.00 -0.05 -0.04 0.89 0.43 3kn5B1 PHE 507 H 0.07 0.12 -0.16 -0.55 8.34 7.82 3kn5B1 PHE 507 HA -0.03 0.10 0.35 -0.75 4.62 4.30 3kn5B1 PHE 507 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 3kn5B1 PHE 507 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 3kn5B1 PHE 507 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 3kn5B1 PHE 507 HE2 0.03 0.03 -0.12 -0.04 7.38 7.28 3kn5B1 PHE 507 HZ 0.06 0.07 -0.06 -0.04 7.32 7.36 3kn5B1 GLU 508 H 0.12 0.22 -0.41 -0.55 8.60 7.99 3kn5B1 GLU 508 HA 0.06 0.08 0.52 -0.75 4.29 4.20 3kn5B1 GLU 508 HB2 0.08 0.11 0.11 -0.04 2.09 2.34 3kn5B1 GLU 508 HB3 0.04 0.06 0.01 -0.04 1.99 2.07 3kn5B1 GLU 508 HG2 0.09 -0.11 -0.01 -0.04 2.34 2.28 3kn5B1 GLU 508 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 3kn5B1 ARG 509 H 0.09 0.42 -0.17 -0.55 8.46 8.25 3kn5B1 ARG 509 HA -0.04 0.12 0.48 -0.75 4.34 4.14 3kn5B1 ARG 509 HB2 0.10 0.12 0.08 -0.04 1.90 2.16 3kn5B1 ARG 509 HB3 -0.20 -0.03 -0.08 -0.04 1.80 1.44 3kn5B1 ARG 509 HG2 -0.00 0.03 0.01 -0.04 1.67 1.66 3kn5B1 ARG 509 HG3 -0.46 -0.03 -0.05 -0.04 1.67 1.08 3kn5B1 ARG 509 HD2 -0.26 -0.06 0.00 -0.04 3.22 2.86 3kn5B1 ARG 509 HD3 -0.13 -0.02 0.03 -0.04 3.22 3.06 3kn5B1 ILE 510 H -0.03 0.24 -0.21 -0.55 8.25 7.70 3kn5B1 ILE 510 HA -0.27 0.06 0.29 -0.75 4.18 3.51 3kn5B1 ILE 510 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 3kn5B1 ILE 510 HG12 -0.87 -0.03 -0.05 -0.04 1.49 0.50 3kn5B1 ILE 510 HG13 -0.20 0.13 0.01 -0.04 1.21 1.12 3kn5B1 ILE 510 HG23 -0.48 -0.00 -0.23 -0.04 0.93 0.18 3kn5B1 ILE 510 HD13 -0.34 -0.03 -0.12 -0.04 0.88 0.35 3kn5B1 LYS 511 H 0.02 0.58 -0.10 -0.55 8.42 8.36 3kn5B1 LYS 511 HA -0.02 -0.00 0.48 -0.75 4.32 4.02 3kn5B1 LYS 511 HB2 0.02 -0.12 0.03 -0.04 1.87 1.76 3kn5B1 LYS 511 HB3 0.02 0.08 0.11 -0.04 1.79 1.96 3kn5B1 LYS 511 HG2 0.00 0.05 -0.28 -0.04 1.46 1.18 3kn5B1 LYS 511 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.41 3kn5B1 LYS 511 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 3kn5B1 LYS 511 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.42 3kn5B1 LYS 511 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3kn5B1 LYS 511 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 3kn5B1 LYS 512 H -0.03 0.16 -1.03 -0.55 8.42 6.97 3kn5B1 LYS 512 HA -0.01 0.07 0.38 -0.75 4.32 4.01 3kn5B1 LYS 512 HB2 -0.01 0.37 0.16 -0.04 1.87 2.35 3kn5B1 LYS 512 HB3 -0.03 -0.02 0.16 -0.04 1.79 1.86 3kn5B1 LYS 512 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 3kn5B1 LYS 512 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3kn5B1 LYS 512 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.56 3kn5B1 LYS 512 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 3kn5B1 LYS 512 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.84 3kn5B1 LYS 512 HE3 0.00 0.29 0.01 -0.04 2.99 3.25 3kn5B1 LYS 513 H -0.02 0.44 -0.42 -0.55 8.42 7.87 3kn5B1 LYS 513 HA 0.00 0.10 0.82 -0.75 4.32 4.49 3kn5B1 LYS 513 HB2 0.03 -0.14 0.09 -0.04 1.87 1.81 3kn5B1 LYS 513 HB3 -0.02 0.14 -0.15 -0.04 1.79 1.72 3kn5B1 LYS 513 HG2 -0.06 0.24 0.03 -0.04 1.46 1.63 3kn5B1 LYS 513 HG3 0.07 -0.11 -0.50 -0.04 1.46 0.87 3kn5B1 LYS 513 HD2 0.21 -0.13 -0.07 -0.04 1.69 1.65 3kn5B1 LYS 513 HD3 0.15 0.05 -0.03 -0.04 1.68 1.81 3kn5B1 LYS 513 HE2 -0.04 0.09 -0.13 -0.04 2.99 2.86 3kn5B1 LYS 513 HE3 -0.13 -0.06 -0.29 -0.04 2.99 2.48 3kn5B1 LYS 514 H 0.04 0.07 0.15 -0.55 8.42 8.13 3kn5B1 LYS 514 HA 0.04 0.22 0.51 -0.75 4.32 4.33 3kn5B1 LYS 514 HB2 0.03 0.02 0.04 -0.04 1.87 1.91 3kn5B1 LYS 514 HB3 0.05 -0.03 0.07 -0.04 1.79 1.84 3kn5B1 LYS 514 HG2 0.02 -0.02 0.00 -0.04 1.46 1.43 3kn5B1 LYS 514 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 3kn5B1 LYS 514 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 3kn5B1 LYS 514 HD3 0.03 0.06 0.17 -0.04 1.68 1.89 3kn5B1 LYS 514 HE2 0.01 0.05 -0.04 -0.04 2.99 2.96 3kn5B1 LYS 514 HE3 0.01 0.01 -0.13 -0.04 2.99 2.84 3kn5B1 HIS 515 H 0.14 0.08 0.06 -0.55 8.41 8.15 3kn5B1 HIS 515 HA 0.05 0.21 0.98 -0.75 4.63 5.11 3kn5B1 HIS 515 HB2 0.01 0.03 0.02 -0.04 3.26 3.28 3kn5B1 HIS 515 HB3 0.02 -0.02 0.17 -0.04 3.20 3.33 3kn5B1 HIS 515 HD2 -0.01 -0.07 -0.15 -0.04 6.97 6.70 3kn5B1 HIS 515 HE1 -0.02 0.30 0.13 -0.04 7.75 8.12 3kn5B1 PHE 516 H -0.09 0.27 0.03 -0.55 8.34 7.99 3kn5B1 PHE 516 HA -0.05 0.13 0.83 -0.75 4.62 4.79 3kn5B1 PHE 516 HB2 -0.02 0.12 -0.13 -0.04 3.15 3.08 3kn5B1 PHE 516 HB3 -0.05 -0.02 0.12 -0.04 3.06 3.07 3kn5B1 PHE 516 HD2 0.01 -0.01 0.01 -0.04 7.28 7.24 3kn5B1 PHE 516 HE2 0.06 0.18 -0.08 -0.04 7.38 7.50 3kn5B1 PHE 516 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.27 3kn5B1 SER 517 H -0.31 0.12 0.08 -0.55 8.46 7.80 3kn5B1 SER 517 HA -0.29 0.40 0.90 -0.75 4.49 4.75 3kn5B1 SER 517 HB2 -0.09 0.00 -0.14 -0.04 3.95 3.68 3kn5B1 SER 517 HB3 -0.23 0.16 -0.32 -0.04 3.93 3.50 3kn5B1 GLU 518 H -0.08 0.28 0.14 -0.55 8.60 8.39 3kn5B1 GLU 518 HA 0.08 0.07 0.46 -0.75 4.29 4.15 3kn5B1 GLU 518 HB2 0.09 0.12 0.15 -0.04 2.09 2.40 3kn5B1 GLU 518 HB3 0.42 0.01 0.10 -0.04 1.99 2.47 3kn5B1 GLU 518 HG2 0.12 0.06 0.11 -0.04 2.34 2.59 3kn5B1 GLU 518 HG3 0.05 0.06 0.13 -0.04 2.34 2.54 3kn5B1 THR 519 H -0.10 0.11 -0.34 -0.55 8.28 7.40 3kn5B1 THR 519 HA -0.22 0.18 0.44 -0.75 4.39 4.03 3kn5B1 THR 519 HB -0.11 0.08 0.04 -0.04 4.32 4.30 3kn5B1 THR 519 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 3kn5B1 GLU 520 H -0.15 0.06 -0.11 -0.55 8.60 7.84 3kn5B1 GLU 520 HA 0.01 0.13 0.59 -0.75 4.29 4.27 3kn5B1 GLU 520 HB2 -0.32 0.01 0.21 -0.04 2.09 1.94 3kn5B1 GLU 520 HB3 0.16 0.06 0.00 -0.04 1.99 2.18 3kn5B1 GLU 520 HG2 0.10 0.09 0.06 -0.04 2.34 2.55 3kn5B1 GLU 520 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3kn5B1 ALA 521 H -0.40 0.47 -0.03 -0.55 8.40 7.90 3kn5B1 ALA 521 HA 0.25 0.03 0.34 -0.75 4.34 4.20 3kn5B1 ALA 521 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 3kn5B1 SER 522 H -0.17 0.37 -0.50 -0.55 8.46 7.62 3kn5B1 SER 522 HA -0.28 -0.02 0.43 -0.75 4.49 3.86 3kn5B1 SER 522 HB2 -1.74 -0.02 0.13 -0.04 3.95 2.28 3kn5B1 SER 522 HB3 -0.54 0.07 0.13 -0.04 3.93 3.55 3kn5B1 TYR 523 H 0.04 0.38 -0.22 -0.55 8.29 7.95 3kn5B1 TYR 523 HA -0.07 0.06 0.50 -0.75 4.56 4.29 3kn5B1 TYR 523 HB2 -0.07 0.10 0.21 -0.04 3.06 3.26 3kn5B1 TYR 523 HB3 -0.01 0.10 0.24 -0.04 2.98 3.27 3kn5B1 TYR 523 HD2 0.00 0.02 -0.00 -0.04 7.15 7.12 3kn5B1 TYR 523 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 3kn5B1 ILE 524 H 0.15 0.46 -0.15 -0.55 8.25 8.16 3kn5B1 ILE 524 HA 0.00 0.06 0.45 -0.75 4.18 3.94 3kn5B1 ILE 524 HB 0.15 0.12 0.13 -0.04 1.89 2.25 3kn5B1 ILE 524 HG12 0.26 0.01 -0.01 -0.04 1.49 1.71 3kn5B1 ILE 524 HG13 0.28 0.13 0.02 -0.04 1.21 1.59 3kn5B1 ILE 524 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.71 3kn5B1 ILE 524 HD13 0.32 -0.03 -0.10 -0.04 0.88 1.04 3kn5B1 MET 525 H 0.09 0.57 -0.09 -0.55 8.47 8.50 3kn5B1 MET 525 HA 0.05 -0.04 0.36 -0.75 4.52 4.14 3kn5B1 MET 525 HB2 0.23 0.06 0.10 -0.04 2.15 2.51 3kn5B1 MET 525 HB3 0.21 0.11 0.09 -0.04 2.03 2.40 3kn5B1 MET 525 HG2 0.32 -0.03 -0.07 -0.04 2.63 2.81 3kn5B1 MET 525 HG3 0.15 -0.00 -0.14 -0.04 2.56 2.53 3kn5B1 MET 525 HE3 0.10 -0.01 -0.07 -0.04 2.10 2.08 3kn5B1 ARG 526 H -0.05 0.52 -0.38 -0.55 8.46 8.00 3kn5B1 ARG 526 HA -0.02 0.01 0.52 -0.75 4.34 4.09 3kn5B1 ARG 526 HB2 -0.16 0.20 0.18 -0.04 1.90 2.09 3kn5B1 ARG 526 HB3 -0.10 -0.08 -0.02 -0.04 1.80 1.56 3kn5B1 ARG 526 HG2 -0.04 -0.05 0.10 -0.04 1.67 1.63 3kn5B1 ARG 526 HG3 -0.09 0.15 0.10 -0.04 1.67 1.79 3kn5B1 ARG 526 HD2 -0.06 -0.12 0.03 -0.04 3.22 3.03 3kn5B1 ARG 526 HD3 -0.05 0.18 0.02 -0.04 3.22 3.34 3kn5B1 LYS 527 H -0.14 0.43 -0.14 -0.55 8.42 8.02 3kn5B1 LYS 527 HA -0.04 0.01 0.45 -0.75 4.32 3.98 3kn5B1 LYS 527 HB2 -0.08 0.13 0.22 -0.04 1.87 2.10 3kn5B1 LYS 527 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 3kn5B1 LYS 527 HG2 -0.24 -0.07 0.08 -0.04 1.46 1.19 3kn5B1 LYS 527 HG3 -0.36 0.35 0.22 -0.04 1.46 1.63 3kn5B1 LYS 527 HD2 -0.07 -0.04 0.11 -0.04 1.69 1.65 3kn5B1 LYS 527 HD3 -0.06 -0.06 0.11 -0.04 1.68 1.62 3kn5B1 LYS 527 HE2 -0.77 -0.00 -0.03 -0.04 2.99 2.15 3kn5B1 LYS 527 HE3 0.07 0.24 0.04 -0.04 2.99 3.30 3kn5B1 LEU 528 H -0.04 0.53 -0.08 -0.55 8.37 8.23 3kn5B1 LEU 528 HA -0.06 0.03 0.32 -0.75 4.35 3.88 3kn5B1 LEU 528 HB2 -0.02 0.09 0.07 -0.04 1.64 1.73 3kn5B1 LEU 528 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.46 3kn5B1 LEU 528 HG -0.05 0.21 -0.05 -0.04 1.64 1.71 3kn5B1 LEU 528 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3kn5B1 LEU 528 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.63 3kn5B1 VAL 529 H -0.01 0.62 -0.22 -0.55 8.24 8.07 3kn5B1 VAL 529 HA -0.03 -0.04 0.43 -0.75 4.13 3.73 3kn5B1 VAL 529 HB 0.00 0.15 0.18 -0.04 2.12 2.42 3kn5B1 VAL 529 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3kn5B1 VAL 529 HG23 0.03 0.00 0.00 -0.04 0.95 0.94 3kn5B1 SER 530 H -0.00 0.72 -0.10 -0.55 8.46 8.52 3kn5B1 SER 530 HA 0.03 -0.00 0.51 -0.75 4.49 4.28 3kn5B1 SER 530 HB2 0.04 -0.00 0.12 -0.04 3.95 4.06 3kn5B1 SER 530 HB3 0.09 0.18 0.22 -0.04 3.93 4.37 3kn5B1 ALA 531 H -0.08 0.65 -0.10 -0.55 8.40 8.32 3kn5B1 ALA 531 HA -1.01 0.01 0.41 -0.75 4.34 2.99 3kn5B1 ALA 531 HB3 -0.22 0.01 0.04 -0.04 1.41 1.20 3kn5B1 VAL 532 H -0.12 0.69 -0.07 -0.55 8.24 8.18 3kn5B1 VAL 532 HA -0.18 -0.02 0.40 -0.75 4.13 3.58 3kn5B1 VAL 532 HB -0.12 0.11 0.15 -0.04 2.12 2.23 3kn5B1 VAL 532 HG13 -0.30 -0.04 -0.11 -0.04 0.97 0.48 3kn5B1 VAL 532 HG23 -0.10 0.03 0.03 -0.04 0.95 0.87 3kn5B1 SER 533 H -0.10 0.61 -0.20 -0.55 8.46 8.23 3kn5B1 SER 533 HA -0.09 -0.08 0.43 -0.75 4.49 3.99 3kn5B1 SER 533 HB2 -0.03 0.13 0.17 -0.04 3.95 4.18 3kn5B1 SER 533 HB3 0.02 0.13 0.16 -0.04 3.93 4.19 3kn5B1 HIS 534 H 0.05 0.61 -0.17 -0.55 8.41 8.35 3kn5B1 HIS 534 HA 0.03 -0.00 0.51 -0.75 4.63 4.42 3kn5B1 HIS 534 HB2 0.11 -0.02 0.12 -0.04 3.26 3.43 3kn5B1 HIS 534 HB3 -0.11 0.12 0.19 -0.04 3.20 3.35 3kn5B1 HIS 534 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 3kn5B1 HIS 534 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 3kn5B1 MET 535 H -0.06 0.46 -0.15 -0.55 8.47 8.17 3kn5B1 MET 535 HA -0.06 0.05 0.32 -0.75 4.52 4.07 3kn5B1 MET 535 HB2 -0.05 0.06 0.21 -0.04 2.15 2.33 3kn5B1 MET 535 HB3 0.17 0.05 -0.02 -0.04 2.03 2.19 3kn5B1 MET 535 HG2 0.19 -0.00 -0.04 -0.04 2.63 2.74 3kn5B1 MET 535 HG3 0.03 0.29 0.04 -0.04 2.56 2.87 3kn5B1 MET 535 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 3kn5B1 HIS 536 H -0.08 0.48 -0.04 -0.55 8.41 8.23 3kn5B1 HIS 536 HA 0.08 0.01 0.45 -0.75 4.63 4.42 3kn5B1 HIS 536 HB2 0.03 0.10 0.14 -0.04 3.26 3.49 3kn5B1 HIS 536 HB3 0.05 -0.08 0.06 -0.04 3.20 3.19 3kn5B1 HIS 536 HD2 0.04 0.43 0.10 -0.04 6.97 7.48 3kn5B1 HIS 536 HE1 0.01 0.02 0.10 -0.04 7.75 7.83 3kn5B1 ASP 537 H 0.05 0.44 -0.26 -0.55 8.40 8.09 3kn5B1 ASP 537 HA 0.06 -0.03 0.46 -0.75 4.63 4.37 3kn5B1 ASP 537 HB2 0.06 -0.02 0.13 -0.04 2.71 2.83 3kn5B1 ASP 537 HB3 -0.00 0.17 0.14 -0.04 2.70 2.97 3kn5B1 VAL 538 H -0.07 0.40 -0.32 -0.55 8.24 7.70 3kn5B1 VAL 538 HA -0.02 0.15 0.91 -0.75 4.13 4.41 3kn5B1 VAL 538 HB -0.05 -0.05 0.16 -0.04 2.12 2.14 3kn5B1 VAL 538 HG13 -0.21 0.05 -0.03 -0.04 0.97 0.74 3kn5B1 VAL 538 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3kn5B1 GLY 539 H 0.08 0.26 -0.29 -0.55 8.43 7.94 3kn5B1 GLY 539 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 3kn5B1 GLY 539 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 3kn5B1 VAL 540 H 0.18 0.56 0.08 -0.55 8.24 8.52 3kn5B1 VAL 540 HA 0.23 0.27 0.95 -0.75 4.13 4.83 3kn5B1 VAL 540 HB 0.15 -0.01 0.00 -0.04 2.12 2.22 3kn5B1 VAL 540 HG13 0.26 -0.04 -0.26 -0.04 0.97 0.89 3kn5B1 VAL 540 HG23 0.07 0.04 -0.24 -0.04 0.95 0.78 3kn5B1 VAL 541 H 0.25 0.68 0.21 -0.55 8.24 8.83 3kn5B1 VAL 541 HA 0.23 0.17 0.83 -0.75 4.13 4.61 3kn5B1 VAL 541 HB -0.04 -0.08 -0.04 -0.04 2.12 1.91 3kn5B1 VAL 541 HG13 -0.60 -0.01 -0.26 -0.04 0.97 0.06 3kn5B1 VAL 541 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 3kn5B1 HIS 542 H 0.22 0.09 0.07 -0.55 8.41 8.24 3kn5B1 HIS 542 HA -0.03 0.15 0.40 -0.75 4.63 4.41 3kn5B1 HIS 542 HB2 -0.12 0.10 -0.01 -0.04 3.26 3.20 3kn5B1 HIS 542 HB3 -0.05 -0.13 0.08 -0.04 3.20 3.06 3kn5B1 HIS 542 HD2 -1.51 0.01 -0.19 -0.04 6.97 5.23 3kn5B1 HIS 542 HE1 -0.12 0.29 -0.12 -0.04 7.75 7.76 3kn5B1 ARG 543 H 0.18 0.01 -0.02 -0.55 8.46 8.08 3kn5B1 ARG 543 HA 0.14 -0.03 0.21 -0.75 4.34 3.91 3kn5B1 ARG 543 HB2 0.09 0.37 -0.23 -0.04 1.90 2.09 3kn5B1 ARG 543 HB3 0.06 -0.00 0.07 -0.04 1.80 1.89 3kn5B1 ARG 543 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 3kn5B1 ARG 543 HG3 0.06 -0.15 -0.66 -0.04 1.67 0.87 3kn5B1 ARG 543 HD2 0.04 -0.06 -0.14 -0.04 3.22 3.01 3kn5B1 ARG 543 HD3 0.08 0.33 -0.20 -0.04 3.22 3.39 3kn5B1 ASP 544 H 0.57 0.00 -0.62 -0.55 8.40 7.80 3kn5B1 ASP 544 HA 0.08 0.17 0.72 -0.75 4.63 4.85 3kn5B1 ASP 544 HB2 0.11 0.11 -0.32 -0.04 2.71 2.57 3kn5B1 ASP 544 HB3 0.20 0.08 0.02 -0.04 2.70 2.96 3kn5B1 LEU 545 H 0.08 0.12 -0.14 -0.55 8.37 7.89 3kn5B1 LEU 545 HA -0.30 0.23 0.54 -0.75 4.35 4.07 3kn5B1 LEU 545 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.66 3kn5B1 LEU 545 HB3 -0.16 0.07 0.08 -0.04 1.64 1.59 3kn5B1 LEU 545 HG -0.41 -0.21 -0.08 -0.04 1.64 0.90 3kn5B1 LEU 545 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 3kn5B1 LEU 545 HD23 -0.64 0.05 -0.05 -0.04 0.89 0.21 3kn5B1 LYS 546 H -0.20 0.40 -0.23 -0.55 8.42 7.83 3kn5B1 LYS 546 HA -0.91 0.14 0.44 -0.75 4.32 3.24 3kn5B1 LYS 546 HB2 -0.18 -0.03 0.02 -0.04 1.87 1.63 3kn5B1 LYS 546 HB3 -0.31 -0.04 0.08 -0.04 1.79 1.48 3kn5B1 LYS 546 HG2 -0.88 0.03 -0.04 -0.04 1.46 0.53 3kn5B1 LYS 546 HG3 -0.34 0.03 -0.12 -0.04 1.46 0.99 3kn5B1 LYS 546 HD2 -0.15 -0.03 -0.00 -0.04 1.69 1.47 3kn5B1 LYS 546 HD3 -0.10 0.04 -0.02 -0.04 1.68 1.55 3kn5B1 LYS 546 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 3kn5B1 LYS 546 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.79 3kn5B1 PRO 547 HA 0.00 0.14 0.45 -0.51 4.44 4.53 3kn5B1 PRO 547 HB2 0.20 0.00 0.02 -0.04 2.28 2.46 3kn5B1 PRO 547 HB3 0.52 0.00 0.08 -0.04 2.02 2.58 3kn5B1 PRO 547 HG2 0.17 0.04 0.03 -0.04 2.03 2.23 3kn5B1 PRO 547 HG3 0.34 0.10 0.05 -0.04 2.03 2.47 3kn5B1 PRO 547 HD2 -0.17 0.08 0.16 -0.04 3.68 3.72 3kn5B1 PRO 547 HD3 -0.19 0.22 0.16 -0.04 3.65 3.79 3kn5B1 GLU 548 H -0.02 0.13 -0.22 -0.55 8.60 7.95 3kn5B1 GLU 548 HA 0.06 0.07 0.47 -0.75 4.29 4.14 3kn5B1 GLU 548 HB2 0.08 0.05 0.09 -0.04 2.09 2.28 3kn5B1 GLU 548 HB3 0.13 -0.02 0.06 -0.04 1.99 2.12 3kn5B1 GLU 548 HG2 -0.02 -0.06 -0.14 -0.04 2.34 2.09 3kn5B1 GLU 548 HG3 0.04 0.05 -0.15 -0.04 2.34 2.24 3kn5B1 ASN 549 H -0.05 0.31 -0.59 -0.55 8.53 7.65 3kn5B1 ASN 549 HA 0.00 0.13 0.71 -0.75 4.76 4.85 3kn5B1 ASN 549 HB2 -0.08 0.10 0.11 -0.04 2.88 2.97 3kn5B1 ASN 549 HB3 -0.03 0.08 0.23 -0.04 2.79 3.03 3kn5B1 ASN 549 HD21 0.10 -0.10 0.04 -0.04 7.03 7.03 3kn5B1 ASN 549 HD22 0.07 0.42 0.26 -0.04 7.74 8.44 3kn5B1 LEU 550 H -0.06 0.25 -0.49 -0.55 8.37 7.53 3kn5B1 LEU 550 HA -0.12 0.37 0.95 -0.75 4.35 4.79 3kn5B1 LEU 550 HB2 -0.17 -0.08 0.23 -0.04 1.64 1.58 3kn5B1 LEU 550 HB3 -0.21 -0.01 -0.01 -0.04 1.64 1.37 3kn5B1 LEU 550 HG -0.12 0.06 -0.22 -0.04 1.64 1.32 3kn5B1 LEU 550 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 3kn5B1 LEU 550 HD23 -0.15 0.05 -0.14 -0.04 0.89 0.61 3kn5B1 LEU 551 H -0.12 0.69 0.21 -0.55 8.37 8.60 3kn5B1 LEU 551 HA -0.09 0.21 1.02 -0.75 4.35 4.75 3kn5B1 LEU 551 HB2 -0.01 -0.02 -0.11 -0.04 1.64 1.45 3kn5B1 LEU 551 HB3 0.02 0.09 -0.18 -0.04 1.64 1.52 3kn5B1 LEU 551 HG 0.03 -0.03 -0.32 -0.04 1.64 1.28 3kn5B1 LEU 551 HD13 0.00 -0.01 -0.42 -0.04 0.93 0.46 3kn5B1 LEU 551 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 3kn5B1 PHE 552 H 0.14 0.62 0.05 -0.55 8.34 8.60 3kn5B1 PHE 552 HA 0.01 0.26 0.78 -0.75 4.62 4.92 3kn5B1 PHE 552 HB2 0.00 0.06 -0.10 -0.04 3.15 3.07 3kn5B1 PHE 552 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.98 3kn5B1 PHE 552 HD2 0.01 0.09 -0.40 -0.04 7.28 6.93 3kn5B1 PHE 552 HE2 -0.01 0.05 -0.15 -0.04 7.38 7.23 3kn5B1 PHE 552 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.15 3kn5B1 THR 553 H 0.19 0.43 0.11 -0.55 8.28 8.46 3kn5B1 THR 553 HA 0.07 0.03 0.27 -0.75 4.39 4.01 3kn5B1 THR 553 HB 0.05 0.00 0.04 -0.04 4.32 4.37 3kn5B1 THR 553 HG23 0.06 0.07 -0.05 -0.04 1.22 1.26 3kn5B1 ASP 554 H 0.11 0.25 -0.19 -0.55 8.40 8.02 3kn5B1 ASP 554 HA 0.03 0.11 0.37 -0.75 4.63 4.39 3kn5B1 ASP 554 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 3kn5B1 ASP 554 HB3 0.02 0.11 -0.10 -0.04 2.70 2.68 3kn5B1 LEU 559 HA 0.11 -0.02 0.34 -0.75 4.35 4.03 3kn5B1 LEU 559 HB2 0.11 -0.01 0.08 -0.04 1.64 1.78 3kn5B1 LEU 559 HB3 0.27 -0.02 0.17 -0.04 1.64 2.02 3kn5B1 LEU 559 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 3kn5B1 LEU 559 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 3kn5B1 LEU 559 HD23 -0.12 0.00 0.09 -0.04 0.89 0.82 3kn5B1 GLU 560 H 0.15 0.14 0.04 -0.55 8.60 8.38 3kn5B1 GLU 560 HA 0.11 0.10 0.79 -0.75 4.29 4.53 3kn5B1 GLU 560 HB2 0.08 -0.10 0.15 -0.04 2.09 2.19 3kn5B1 GLU 560 HB3 0.06 0.16 0.00 -0.04 1.99 2.17 3kn5B1 GLU 560 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.35 3kn5B1 GLU 560 HG3 0.04 -0.00 0.03 -0.04 2.34 2.37 3kn5B1 ILE 561 H 0.03 0.16 0.17 -0.55 8.25 8.05 3kn5B1 ILE 561 HA -0.31 0.15 0.68 -0.75 4.18 3.95 3kn5B1 ILE 561 HB -0.42 0.01 -0.09 -0.04 1.89 1.35 3kn5B1 ILE 561 HG12 -0.30 0.03 -0.18 -0.04 1.49 1.00 3kn5B1 ILE 561 HG13 -0.77 0.04 -0.27 -0.04 1.21 0.16 3kn5B1 ILE 561 HG23 -0.10 0.00 -0.05 -0.04 0.93 0.75 3kn5B1 ILE 561 HD13 -0.46 -0.02 -0.14 -0.04 0.88 0.22 3kn5B1 LYS 562 H -0.20 0.36 0.18 -0.55 8.42 8.21 3kn5B1 LYS 562 HA -0.00 0.24 0.72 -0.75 4.32 4.52 3kn5B1 LYS 562 HB2 -0.02 0.10 -0.10 -0.04 1.87 1.81 3kn5B1 LYS 562 HB3 0.03 -0.05 -0.30 -0.04 1.79 1.42 3kn5B1 LYS 562 HG2 0.02 0.11 -0.68 -0.04 1.46 0.87 3kn5B1 LYS 562 HG3 0.03 -0.08 -0.30 -0.04 1.46 1.07 3kn5B1 LYS 562 HD2 0.06 -0.12 -0.60 -0.04 1.69 0.99 3kn5B1 LYS 562 HD3 0.06 -0.05 -0.58 -0.04 1.68 1.08 3kn5B1 LYS 562 HE2 0.05 -0.15 -0.16 -0.04 2.99 2.68 3kn5B1 LYS 562 HE3 0.05 0.12 -0.21 -0.04 2.99 2.91 3kn5B1 ILE 563 H 0.03 0.53 0.23 -0.55 8.25 8.50 3kn5B1 ILE 563 HA -0.05 0.32 1.03 -0.75 4.18 4.72 3kn5B1 ILE 563 HB 0.09 -0.03 0.18 -0.04 1.89 2.10 3kn5B1 ILE 563 HG12 -0.14 -0.00 -0.01 -0.04 1.49 1.29 3kn5B1 ILE 563 HG13 -0.06 0.06 -0.00 -0.04 1.21 1.16 3kn5B1 ILE 563 HG23 -0.26 -0.00 -0.08 -0.04 0.93 0.55 3kn5B1 ILE 563 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 3kn5B1 ILE 564 H 0.02 0.59 0.29 -0.55 8.25 8.60 3kn5B1 ILE 564 HA 0.28 0.16 0.89 -0.75 4.18 4.76 3kn5B1 ILE 564 HB 0.11 -0.15 0.08 -0.04 1.89 1.89 3kn5B1 ILE 564 HG12 0.03 0.08 -0.05 -0.04 1.49 1.51 3kn5B1 ILE 564 HG13 0.07 0.01 -0.36 -0.04 1.21 0.88 3kn5B1 ILE 564 HG23 0.07 0.03 -0.28 -0.04 0.93 0.70 3kn5B1 ILE 564 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 3kn5B1 ASP 565 H 0.19 0.10 0.07 -0.55 8.40 8.21 3kn5B1 ASP 565 HA 0.09 -0.04 0.36 -0.75 4.63 4.29 3kn5B1 ASP 565 HB2 0.06 -0.00 -0.13 -0.04 2.71 2.60 3kn5B1 ASP 565 HB3 0.08 0.19 0.10 -0.04 2.70 3.03 3kn5B1 PHE 566 H 0.31 0.13 -0.00 -0.55 8.34 8.22 3kn5B1 PHE 566 HA -0.33 0.23 0.71 -0.75 4.62 4.48 3kn5B1 PHE 566 HB2 -0.04 0.02 0.03 -0.04 3.15 3.11 3kn5B1 PHE 566 HB3 -0.06 0.04 0.14 -0.04 3.06 3.13 3kn5B1 PHE 566 HD2 0.03 -0.10 -0.23 -0.04 7.28 6.93 3kn5B1 PHE 566 HE2 0.11 0.06 -0.24 -0.04 7.38 7.27 3kn5B1 PHE 566 HZ 0.11 0.02 -0.15 -0.04 7.32 7.25 3kn5B1 GLY 567 H -0.13 0.09 -0.46 -0.55 8.43 7.38 3kn5B1 GLY 567 HA2 -0.15 0.07 0.31 -0.51 4.01 3.73 3kn5B1 GLY 567 HA3 -0.38 0.00 0.21 -0.51 4.01 3.33 3kn5B1 PHE 568 H -0.13 0.08 -0.33 -0.55 8.34 7.40 3kn5B1 PHE 568 HA -0.01 0.21 0.94 -0.75 4.62 5.00 3kn5B1 PHE 568 HB2 -0.08 0.06 -0.06 -0.04 3.15 3.03 3kn5B1 PHE 568 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 3kn5B1 PHE 568 HD2 -0.02 0.06 -0.04 -0.04 7.28 7.24 3kn5B1 PHE 568 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 3kn5B1 PHE 568 HZ 0.01 -0.06 -0.03 -0.04 7.32 7.20 3kn5B1 ALA 569 H -0.02 0.06 -0.28 -0.55 8.40 7.61 3kn5B1 ALA 569 HA 0.05 0.21 0.45 -0.75 4.34 4.29 3kn5B1 ALA 569 HB3 0.13 -0.04 0.02 -0.04 1.41 1.48 3kn5B1 ARG 570 H 0.14 0.42 0.29 -0.55 8.46 8.76 3kn5B1 ARG 570 HA 0.11 0.14 0.71 -0.75 4.34 4.55 3kn5B1 ARG 570 HB2 0.19 -0.12 -0.03 -0.04 1.90 1.90 3kn5B1 ARG 570 HB3 0.24 0.03 -0.05 -0.04 1.80 1.99 3kn5B1 ARG 570 HG2 0.10 0.24 -0.35 -0.04 1.67 1.62 3kn5B1 ARG 570 HG3 0.09 -0.03 -0.26 -0.04 1.67 1.42 3kn5B1 ARG 570 HD2 0.08 -0.14 0.01 -0.04 3.22 3.14 3kn5B1 ARG 570 HD3 0.08 0.04 0.10 -0.04 3.22 3.40 3kn5B1 LEU 571 H 0.07 0.13 0.11 -0.55 8.37 8.14 3kn5B1 LEU 571 HA 0.10 0.34 0.98 -0.75 4.35 5.02 3kn5B1 LEU 571 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.53 3kn5B1 LEU 571 HB3 -0.02 0.11 0.07 -0.04 1.64 1.76 3kn5B1 LEU 571 HG 0.04 -0.08 -0.11 -0.04 1.64 1.45 3kn5B1 LEU 571 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 3kn5B1 LEU 571 HD23 0.07 0.03 -0.17 -0.04 0.89 0.78 3kn5B1 LYS 572 H -0.15 0.52 0.23 -0.55 8.42 8.47 3kn5B1 LYS 572 HA -1.23 0.05 0.38 -0.75 4.32 2.76 3kn5B1 LYS 572 HB2 -0.37 -0.08 0.03 -0.04 1.87 1.40 3kn5B1 LYS 572 HB3 -0.19 0.02 0.14 -0.04 1.79 1.72 3kn5B1 LYS 572 HG2 -0.27 0.22 -0.17 -0.04 1.46 1.20 3kn5B1 LYS 572 HG3 -0.44 -0.08 -0.01 -0.04 1.46 0.88 3kn5B1 LYS 572 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.52 3kn5B1 LYS 572 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 3kn5B1 LYS 572 HE2 0.13 -0.07 -0.00 -0.04 2.99 3.00 3kn5B1 LYS 572 HE3 0.06 -0.07 0.02 -0.04 2.99 2.95 3kn5B1 PRO 573 HA -0.10 0.09 0.51 -0.51 4.44 4.43 3kn5B1 PRO 573 HB2 -0.08 -0.02 0.33 -0.04 2.28 2.47 3kn5B1 PRO 573 HB3 -0.07 0.00 0.50 -0.04 2.02 2.41 3kn5B1 PRO 573 HG2 -0.09 0.01 0.09 -0.04 2.03 2.00 3kn5B1 PRO 573 HG3 -0.10 0.06 -1.44 -0.04 2.03 0.50 3kn5B1 PRO 573 HD2 -0.40 0.06 0.14 -0.04 3.68 3.44 3kn5B1 PRO 573 HD3 -0.53 0.24 0.15 -0.04 3.65 3.47 3kn5B1 PRO 574 HA -0.04 0.13 0.26 -0.51 4.44 4.28 3kn5B1 PRO 574 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.28 3kn5B1 PRO 574 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 3kn5B1 PRO 574 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 3kn5B1 PRO 574 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 3kn5B1 PRO 574 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 3kn5B1 PRO 574 HD3 -0.06 0.23 0.24 -0.04 3.65 4.01 3kn5B1 ASN 597 HA 0.04 -0.06 0.25 -0.75 4.76 4.24 3kn5B1 ASN 597 HB2 0.00 0.03 0.21 -0.04 2.88 3.08 3kn5B1 ASN 597 HB3 0.01 -0.00 0.13 -0.04 2.79 2.88 3kn5B1 ASN 597 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 3kn5B1 ASN 597 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 3kn5B1 GLY 598 H 0.05 0.20 0.09 -0.55 8.43 8.22 3kn5B1 GLY 598 HA2 -0.01 0.21 0.74 -0.51 4.01 4.44 3kn5B1 GLY 598 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 3kn5B1 TYR 599 H 0.14 0.09 -0.37 -0.55 8.29 7.60 3kn5B1 TYR 599 HA -0.00 0.01 0.31 -0.75 4.56 4.13 3kn5B1 TYR 599 HB2 -0.01 0.07 0.01 -0.04 3.06 3.09 3kn5B1 TYR 599 HB3 -0.02 0.01 0.12 -0.04 2.98 3.06 3kn5B1 TYR 599 HD2 -0.01 -0.02 -0.26 -0.04 7.15 6.82 3kn5B1 TYR 599 HE2 -0.01 0.03 -0.27 -0.04 6.85 6.55 3kn5B1 ASP 600 H -0.20 0.30 0.24 -0.55 8.40 8.19 3kn5B1 ASP 600 HA -0.16 0.19 1.03 -0.75 4.63 4.93 3kn5B1 ASP 600 HB2 -0.07 0.16 -0.24 -0.04 2.71 2.52 3kn5B1 ASP 600 HB3 -0.07 -0.01 0.15 -0.04 2.70 2.73 3kn5B1 GLU 601 H -0.24 0.29 0.12 -0.55 8.60 8.23 3kn5B1 GLU 601 HA -0.38 0.07 0.40 -0.75 4.29 3.63 3kn5B1 GLU 601 HB2 -0.18 0.04 0.10 -0.04 2.09 2.01 3kn5B1 GLU 601 HB3 -0.41 -0.01 0.12 -0.04 1.99 1.65 3kn5B1 GLU 601 HG2 -0.88 0.02 -0.06 -0.04 2.34 1.38 3kn5B1 GLU 601 HG3 -0.51 0.04 -0.05 -0.04 2.34 1.79 3kn5B1 SER 602 H -0.03 0.15 -0.24 -0.55 8.46 7.80 3kn5B1 SER 602 HA 0.09 0.11 0.54 -0.75 4.49 4.48 3kn5B1 SER 602 HB2 0.12 0.12 0.07 -0.04 3.95 4.21 3kn5B1 SER 602 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 3kn5B1 CYS 603 H 0.07 0.25 -0.26 -0.55 8.50 8.02 3kn5B1 CYS 603 HA 0.33 0.13 0.39 -0.75 4.58 4.69 3kn5B1 CYS 603 HB2 0.09 0.13 0.16 -0.04 2.97 3.31 3kn5B1 CYS 603 HB3 0.23 -0.03 -0.02 -0.04 2.97 3.10 3kn5B1 ASP 604 H 0.14 0.23 -0.25 -0.55 8.40 7.97 3kn5B1 ASP 604 HA 0.14 0.02 0.43 -0.75 4.63 4.47 3kn5B1 ASP 604 HB2 0.28 0.17 0.12 -0.04 2.71 3.23 3kn5B1 ASP 604 HB3 0.09 0.05 0.03 -0.04 2.70 2.83 3kn5B1 LEU 605 H 0.16 0.24 -0.19 -0.55 8.37 8.04 3kn5B1 LEU 605 HA 0.07 0.02 0.49 -0.75 4.35 4.18 3kn5B1 LEU 605 HB2 0.13 0.05 0.20 -0.04 1.64 1.97 3kn5B1 LEU 605 HB3 0.09 0.12 -0.00 -0.04 1.64 1.81 3kn5B1 LEU 605 HG 0.06 -0.03 -0.02 -0.04 1.64 1.61 3kn5B1 LEU 605 HD13 0.15 0.00 -0.01 -0.04 0.93 1.03 3kn5B1 LEU 605 HD23 0.08 0.00 -0.16 -0.04 0.89 0.77 3kn5B1 TRP 606 H 0.26 0.58 -0.14 -0.55 7.97 8.13 3kn5B1 TRP 606 HA -0.09 0.21 0.40 -0.75 4.62 4.38 3kn5B1 TRP 606 HB2 -0.05 0.11 0.11 -0.04 3.23 3.35 3kn5B1 TRP 606 HB3 -0.35 0.06 0.11 -0.04 3.23 3.00 3kn5B1 TRP 606 HD1 -0.01 0.16 0.02 -0.04 7.22 7.35 3kn5B1 TRP 606 HE1 -0.06 0.07 -0.02 -0.04 10.20 10.15 3kn5B1 TRP 606 HE3 -0.85 0.05 -0.26 -0.04 7.59 6.49 3kn5B1 TRP 606 HZ2 -0.67 0.00 -0.09 -0.04 7.44 6.64 3kn5B1 TRP 606 HZ3 -1.14 -0.06 -0.12 -0.04 7.13 5.77 3kn5B1 TRP 606 HH2 -0.52 -0.01 -0.20 -0.04 7.19 6.43 3kn5B1 SER 607 H 0.19 0.37 -0.31 -0.55 8.46 8.16 3kn5B1 SER 607 HA -0.04 0.00 0.33 -0.75 4.49 4.03 3kn5B1 SER 607 HB2 0.13 0.10 0.10 -0.04 3.95 4.24 3kn5B1 SER 607 HB3 0.33 0.04 -0.00 -0.04 3.93 4.25 3kn5B1 LEU 608 H 0.01 0.47 -0.26 -0.55 8.37 8.04 3kn5B1 LEU 608 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3kn5B1 LEU 608 HB2 -0.01 0.19 0.13 -0.04 1.64 1.91 3kn5B1 LEU 608 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 3kn5B1 LEU 608 HG 0.01 0.34 0.10 -0.04 1.64 2.05 3kn5B1 LEU 608 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3kn5B1 LEU 608 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 3kn5B1 GLY 609 H -0.16 0.55 -0.17 -0.55 8.43 8.11 3kn5B1 GLY 609 HA2 -0.12 -0.04 0.43 -0.51 4.01 3.77 3kn5B1 GLY 609 HA3 -0.28 0.12 0.25 -0.51 4.01 3.59 3kn5B1 VAL 610 H -0.52 0.54 -0.24 -0.55 8.24 7.47 3kn5B1 VAL 610 HA -0.40 -0.00 0.36 -0.75 4.13 3.34 3kn5B1 VAL 610 HB -0.47 0.15 0.13 -0.04 2.12 1.89 3kn5B1 VAL 610 HG13 -0.31 -0.03 -0.10 -0.04 0.97 0.48 3kn5B1 VAL 610 HG23 -1.78 0.07 -0.04 -0.04 0.95 -0.84 3kn5B1 ILE 611 H -0.02 0.59 -0.15 -0.55 8.25 8.12 3kn5B1 ILE 611 HA 0.22 -0.04 0.40 -0.75 4.18 4.01 3kn5B1 ILE 611 HB 0.05 0.13 0.13 -0.04 1.89 2.15 3kn5B1 ILE 611 HG12 0.14 -0.13 -0.04 -0.04 1.49 1.42 3kn5B1 ILE 611 HG13 0.22 -0.02 0.01 -0.04 1.21 1.38 3kn5B1 ILE 611 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 3kn5B1 ILE 611 HD13 0.03 0.10 -0.13 -0.04 0.88 0.84 3kn5B1 LEU 612 H 0.04 0.64 -0.15 -0.55 8.37 8.35 3kn5B1 LEU 612 HA 0.13 0.00 0.47 -0.75 4.35 4.20 3kn5B1 LEU 612 HB2 0.02 0.23 0.14 -0.04 1.64 1.98 3kn5B1 LEU 612 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 3kn5B1 LEU 612 HG 0.10 0.02 -0.03 -0.04 1.64 1.69 3kn5B1 LEU 612 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 3kn5B1 LEU 612 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 3kn5B1 TYR 613 H 0.15 0.70 -0.10 -0.55 8.29 8.49 3kn5B1 TYR 613 HA 0.40 -0.04 0.33 -0.75 4.56 4.50 3kn5B1 TYR 613 HB2 -0.08 0.09 0.12 -0.04 3.06 3.15 3kn5B1 TYR 613 HB3 -0.02 0.17 0.20 -0.04 2.98 3.28 3kn5B1 TYR 613 HD2 -0.00 0.13 -0.24 -0.04 7.15 7.00 3kn5B1 TYR 613 HE2 -0.10 -0.03 -0.33 -0.04 6.85 6.35 3kn5B1 THR 614 H 0.29 0.50 -0.08 -0.55 8.28 8.44 3kn5B1 THR 614 HA 0.19 0.06 0.55 -0.75 4.39 4.44 3kn5B1 THR 614 HB 0.24 0.05 0.00 -0.04 4.32 4.57 3kn5B1 THR 614 HG23 -0.27 -0.04 -0.24 -0.04 1.22 0.62 3kn5B1 MET 615 H 0.31 0.58 -0.22 -0.55 8.47 8.60 3kn5B1 MET 615 HA 0.47 -0.05 0.39 -0.75 4.52 4.59 3kn5B1 MET 615 HB2 0.22 0.28 0.32 -0.04 2.15 2.93 3kn5B1 MET 615 HB3 0.28 -0.07 -0.04 -0.04 2.03 2.16 3kn5B1 MET 615 HG2 0.08 -0.08 0.02 -0.04 2.63 2.61 3kn5B1 MET 615 HG3 0.01 0.04 -0.01 -0.04 2.56 2.57 3kn5B1 MET 615 HE3 0.10 0.02 -0.09 -0.04 2.10 2.09 3kn5B1 LEU 616 H 0.08 0.57 -0.33 -0.55 8.37 8.14 3kn5B1 LEU 616 HA 0.02 0.04 0.55 -0.75 4.35 4.20 3kn5B1 LEU 616 HB2 -0.07 0.15 0.03 -0.04 1.64 1.71 3kn5B1 LEU 616 HB3 -0.21 -0.09 0.05 -0.04 1.64 1.35 3kn5B1 LEU 616 HG 0.05 0.18 -0.04 -0.04 1.64 1.79 3kn5B1 LEU 616 HD13 -0.23 -0.03 -0.07 -0.04 0.93 0.56 3kn5B1 LEU 616 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.84 3kn5B1 SER 617 H -0.22 0.18 -0.16 -0.55 8.46 7.72 3kn5B1 SER 617 HA -0.66 0.19 0.94 -0.75 4.49 4.21 3kn5B1 SER 617 HB2 -0.90 -0.09 -0.07 -0.04 3.95 2.85 3kn5B1 SER 617 HB3 -2.38 0.04 -0.16 -0.04 3.93 1.39 3kn5B1 GLY 618 H -0.08 0.63 0.26 -0.55 8.43 8.69 3kn5B1 GLY 618 HA2 -0.09 0.06 0.33 -0.51 4.01 3.80 3kn5B1 GLY 618 HA3 -0.08 0.02 0.69 -0.51 4.01 4.13 3kn5B1 GLN 619 H -0.01 0.11 -0.05 -0.55 8.47 7.98 3kn5B1 GLN 619 HA 0.05 0.16 0.84 -0.75 4.36 4.66 3kn5B1 GLN 619 HB2 0.29 0.01 -0.15 -0.04 2.15 2.26 3kn5B1 GLN 619 HB3 0.21 0.05 -0.07 -0.04 2.02 2.17 3kn5B1 GLN 619 HG2 0.01 0.04 -0.23 -0.04 2.40 2.19 3kn5B1 GLN 619 HG3 -0.09 0.05 -0.48 -0.04 2.39 1.83 3kn5B1 GLN 619 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 3kn5B1 GLN 619 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 3kn5B1 VAL 620 H 0.08 0.12 0.07 -0.55 8.24 7.96 3kn5B1 VAL 620 HA 0.03 0.19 0.71 -0.75 4.13 4.30 3kn5B1 VAL 620 HB 0.03 -0.06 0.01 -0.04 2.12 2.06 3kn5B1 VAL 620 HG13 0.01 0.09 -0.16 -0.04 0.97 0.88 3kn5B1 VAL 620 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.78 3kn5B1 PRO 621 HA -0.62 0.05 0.52 -0.51 4.44 3.89 3kn5B1 PRO 621 HB2 -1.33 0.07 -0.06 -0.04 2.28 0.92 3kn5B1 PRO 621 HB3 -2.04 0.04 0.04 -0.04 2.02 0.01 3kn5B1 PRO 621 HG2 -0.31 0.04 0.01 -0.04 2.03 1.73 3kn5B1 PRO 621 HG3 -0.66 0.07 0.07 -0.04 2.03 1.47 3kn5B1 PRO 621 HD2 -0.16 0.05 0.20 -0.04 3.68 3.73 3kn5B1 PRO 621 HD3 -0.27 0.23 0.20 -0.04 3.65 3.77 3kn5B1 PHE 622 H -0.38 0.10 0.16 -0.55 8.34 7.66 3kn5B1 PHE 622 HA 0.03 0.22 0.30 -0.75 4.62 4.41 3kn5B1 PHE 622 HB2 -0.02 0.22 0.04 -0.04 3.15 3.36 3kn5B1 PHE 622 HB3 0.02 -0.02 0.17 -0.04 3.06 3.19 3kn5B1 PHE 622 HD2 -0.02 0.04 -0.35 -0.04 7.28 6.91 3kn5B1 PHE 622 HE2 -0.09 0.02 -0.16 -0.04 7.38 7.11 3kn5B1 PHE 622 HZ 0.06 0.13 -0.06 -0.04 7.32 7.40 3kn5B1 GLN 623 H 0.04 0.03 -0.23 -0.55 8.47 7.77 3kn5B1 GLN 623 HA 0.09 0.14 0.65 -0.75 4.36 4.49 3kn5B1 GLN 623 HB2 0.06 0.09 -0.05 -0.04 2.15 2.20 3kn5B1 GLN 623 HB3 0.06 -0.10 0.13 -0.04 2.02 2.07 3kn5B1 GLN 623 HG2 0.04 0.19 -0.45 -0.04 2.40 2.14 3kn5B1 GLN 623 HG3 0.05 -0.08 -0.06 -0.04 2.39 2.26 3kn5B1 GLN 623 HE21 0.08 -0.06 -0.09 -0.04 6.97 6.85 3kn5B1 GLN 623 HE22 0.09 0.19 -0.17 -0.04 7.69 7.76 3kn5B1 SER 624 H 0.06 0.09 0.11 -0.55 8.46 8.18 3kn5B1 SER 624 HA 0.08 -0.04 0.47 -0.75 4.49 4.24 3kn5B1 SER 624 HB2 0.05 0.12 0.02 -0.04 3.95 4.10 3kn5B1 SER 624 HB3 0.05 -0.05 0.14 -0.04 3.93 4.02 3kn5B1 HIS 625 H 0.18 0.10 0.19 -0.55 8.41 8.33 3kn5B1 HIS 625 HA 0.01 0.08 0.34 -0.75 4.63 4.30 3kn5B1 HIS 625 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.32 3kn5B1 HIS 625 HB3 -0.01 -0.02 -0.06 -0.04 3.20 3.08 3kn5B1 HIS 625 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.83 3kn5B1 HIS 625 HE1 -0.11 0.04 -0.24 -0.04 7.75 7.40 3kn5B1 ASP 626 H 0.09 0.02 -0.23 -0.55 8.40 7.73 3kn5B1 ASP 626 HA 0.04 0.05 0.74 -0.75 4.63 4.71 3kn5B1 ASP 626 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 3kn5B1 ASP 626 HB3 0.04 -0.05 0.06 -0.04 2.70 2.71 3kn5B1 ARG 627 H 0.02 0.07 0.06 -0.55 8.46 8.06 3kn5B1 ARG 627 HA 0.03 0.14 0.19 -0.75 4.34 3.96 3kn5B1 ARG 627 HB2 0.02 -0.06 0.09 -0.04 1.90 1.92 3kn5B1 ARG 627 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 3kn5B1 ARG 627 HG2 0.05 -0.05 -0.01 -0.04 1.67 1.62 3kn5B1 ARG 627 HG3 0.04 0.10 -0.05 -0.04 1.67 1.73 3kn5B1 ARG 627 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3kn5B1 ARG 627 HD3 0.01 0.13 0.05 -0.04 3.22 3.36 3kn5B1 SER 628 H 0.03 0.07 0.11 -0.55 8.46 8.12 3kn5B1 SER 628 HA 0.02 -0.01 0.27 -0.75 4.49 4.02 3kn5B1 SER 628 HB2 0.02 -0.06 -0.26 -0.04 3.95 3.61 3kn5B1 SER 628 HB3 0.02 0.25 0.32 -0.04 3.93 4.47 3kn5B1 LEU 629 H 0.01 0.12 0.09 -0.55 8.37 8.05 3kn5B1 LEU 629 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 3kn5B1 LEU 629 HB2 0.01 -0.02 -0.09 -0.04 1.64 1.51 3kn5B1 LEU 629 HB3 0.02 0.22 0.24 -0.04 1.64 2.08 3kn5B1 LEU 629 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 3kn5B1 LEU 629 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3kn5B1 LEU 629 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3kn5B1 THR 630 H 0.02 0.55 0.15 -0.55 8.28 8.46 3kn5B1 THR 630 HA 0.02 0.10 0.92 -0.75 4.39 4.68 3kn5B1 THR 630 HB 0.02 -0.01 -0.14 -0.04 4.32 4.15 3kn5B1 THR 630 HG23 0.02 0.05 0.10 -0.04 1.22 1.35 3kn5B1 CYS 631 H 0.02 0.11 0.15 -0.55 8.50 8.23 3kn5B1 CYS 631 HA 0.04 0.04 0.72 -0.75 4.58 4.62 3kn5B1 CYS 631 HB2 0.03 -0.01 0.17 -0.04 2.97 3.11 3kn5B1 CYS 631 HB3 0.03 0.02 0.08 -0.04 2.97 3.06 3kn5B1 THR 632 H 0.04 0.07 0.10 -0.55 8.28 7.95 3kn5B1 THR 632 HA 0.03 0.15 0.33 -0.75 4.39 4.15 3kn5B1 THR 632 HB 0.04 -0.01 0.10 -0.04 4.32 4.40 3kn5B1 THR 632 HG23 0.05 0.07 -0.03 -0.04 1.22 1.27 3kn5B1 SER 633 H 0.02 0.08 0.16 -0.55 8.46 8.18 3kn5B1 SER 633 HA 0.02 0.23 0.65 -0.75 4.49 4.64 3kn5B1 SER 633 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 3kn5B1 SER 633 HB3 0.02 0.11 0.12 -0.04 3.93 4.14 3kn5B1 ALA 634 H 0.04 0.20 0.18 -0.55 8.40 8.27 3kn5B1 ALA 634 HA 0.07 0.14 0.35 -0.75 4.34 4.14 3kn5B1 ALA 634 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 3kn5B1 VAL 635 H 0.02 0.05 -0.11 -0.55 8.24 7.65 3kn5B1 VAL 635 HA -0.00 0.16 0.42 -0.75 4.13 3.95 3kn5B1 VAL 635 HB 0.01 -0.07 0.03 -0.04 2.12 2.05 3kn5B1 VAL 635 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 3kn5B1 VAL 635 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3kn5B1 GLU 636 H 0.01 -0.05 -0.29 -0.55 8.60 7.73 3kn5B1 GLU 636 HA 0.00 0.08 0.50 -0.75 4.29 4.12 3kn5B1 GLU 636 HB2 0.02 -0.10 0.18 -0.04 2.09 2.14 3kn5B1 GLU 636 HB3 0.03 0.10 0.02 -0.04 1.99 2.09 3kn5B1 GLU 636 HG2 0.02 -0.09 0.08 -0.04 2.34 2.30 3kn5B1 GLU 636 HG3 0.02 0.06 0.02 -0.04 2.34 2.39 3kn5B1 ILE 637 H 0.03 0.52 -0.07 -0.55 8.25 8.17 3kn5B1 ILE 637 HA 0.05 0.19 0.39 -0.75 4.18 4.07 3kn5B1 ILE 637 HB 0.02 0.04 0.09 -0.04 1.89 2.00 3kn5B1 ILE 637 HG12 0.07 0.04 -0.04 -0.04 1.49 1.52 3kn5B1 ILE 637 HG13 0.05 0.19 -0.07 -0.04 1.21 1.33 3kn5B1 ILE 637 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 3kn5B1 ILE 637 HD13 0.07 -0.02 -0.23 -0.04 0.88 0.66 3kn5B1 MET 638 H -0.03 0.60 -0.16 -0.55 8.47 8.34 3kn5B1 MET 638 HA -0.16 0.01 0.26 -0.75 4.52 3.87 3kn5B1 MET 638 HB2 -0.03 0.18 0.18 -0.04 2.15 2.44 3kn5B1 MET 638 HB3 -0.04 0.03 0.06 -0.04 2.03 2.04 3kn5B1 MET 638 HG2 -0.03 0.02 -0.00 -0.04 2.63 2.57 3kn5B1 MET 638 HG3 -0.04 0.06 0.09 -0.04 2.56 2.63 3kn5B1 MET 638 HE3 -0.02 -0.01 -0.13 -0.04 2.10 1.90 3kn5B1 LYS 639 H -0.05 0.40 -0.43 -0.55 8.42 7.79 3kn5B1 LYS 639 HA -0.09 0.06 0.52 -0.75 4.32 4.06 3kn5B1 LYS 639 HB2 -0.03 0.13 0.16 -0.04 1.87 2.09 3kn5B1 LYS 639 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 3kn5B1 LYS 639 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 3kn5B1 LYS 639 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 3kn5B1 LYS 639 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3kn5B1 LYS 639 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.60 3kn5B1 LYS 639 HE2 -0.02 0.19 0.08 -0.04 2.99 3.19 3kn5B1 LYS 639 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3kn5B1 LYS 640 H -0.01 0.39 0.02 -0.55 8.42 8.25 3kn5B1 LYS 640 HA 0.04 0.02 0.49 -0.75 4.32 4.12 3kn5B1 LYS 640 HB2 0.18 0.14 0.20 -0.04 1.87 2.35 3kn5B1 LYS 640 HB3 0.30 0.04 0.10 -0.04 1.79 2.19 3kn5B1 LYS 640 HG2 0.02 -0.09 0.03 -0.04 1.46 1.39 3kn5B1 LYS 640 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 3kn5B1 LYS 640 HD2 0.14 0.09 -0.22 -0.04 1.69 1.66 3kn5B1 LYS 640 HD3 0.07 0.12 0.03 -0.04 1.68 1.86 3kn5B1 LYS 640 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 3kn5B1 LYS 640 HE3 -0.06 -0.06 -0.04 -0.04 2.99 2.79 3kn5B1 ILE 641 H -0.21 0.53 -0.19 -0.55 8.25 7.83 3kn5B1 ILE 641 HA -0.38 -0.00 0.36 -0.75 4.18 3.40 3kn5B1 ILE 641 HB -0.50 0.12 0.07 -0.04 1.89 1.53 3kn5B1 ILE 641 HG12 -1.44 -0.05 -0.06 -0.04 1.49 -0.09 3kn5B1 ILE 641 HG13 -0.61 0.17 -0.02 -0.04 1.21 0.71 3kn5B1 ILE 641 HG23 -0.48 0.00 -0.18 -0.04 0.93 0.23 3kn5B1 ILE 641 HD13 -0.24 -0.02 -0.14 -0.04 0.88 0.43 3kn5B1 LYS 642 H -0.39 0.40 -0.08 -0.55 8.42 7.81 3kn5B1 LYS 642 HA -0.39 0.06 0.48 -0.75 4.32 3.72 3kn5B1 LYS 642 HB2 -0.08 -0.05 0.12 -0.04 1.87 1.81 3kn5B1 LYS 642 HB3 -0.51 0.01 0.15 -0.04 1.79 1.40 3kn5B1 LYS 642 HG2 -0.20 0.18 0.25 -0.04 1.46 1.65 3kn5B1 LYS 642 HG3 -0.11 0.11 0.07 -0.04 1.46 1.49 3kn5B1 LYS 642 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.56 3kn5B1 LYS 642 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3kn5B1 LYS 642 HE2 0.06 -0.04 0.03 -0.04 2.99 2.99 3kn5B1 LYS 642 HE3 0.07 0.08 0.07 -0.04 2.99 3.16 3kn5B1 LYS 643 H -0.06 0.26 -0.50 -0.55 8.42 7.56 3kn5B1 LYS 643 HA -0.00 0.14 0.69 -0.75 4.32 4.39 3kn5B1 LYS 643 HB2 -0.03 0.15 0.10 -0.04 1.87 2.05 3kn5B1 LYS 643 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 3kn5B1 LYS 643 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 3kn5B1 LYS 643 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.32 3kn5B1 LYS 643 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3kn5B1 LYS 643 HD3 -0.02 0.05 0.10 -0.04 1.68 1.77 3kn5B1 LYS 643 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 3kn5B1 LYS 643 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 3kn5B1 GLY 644 H 0.12 0.35 -0.25 -0.55 8.43 8.10 3kn5B1 GLY 644 HA2 0.46 0.09 0.35 -0.51 4.01 4.40 3kn5B1 GLY 644 HA3 0.19 -0.09 0.48 -0.51 4.01 4.08 3kn5B1 ASP 645 H 0.29 0.60 -0.04 -0.55 8.40 8.70 3kn5B1 ASP 645 HA -0.15 0.20 0.65 -0.75 4.63 4.58 3kn5B1 ASP 645 HB2 0.00 0.07 -0.04 -0.04 2.71 2.71 3kn5B1 ASP 645 HB3 0.08 -0.11 0.21 -0.04 2.70 2.84 3kn5B1 PHE 646 H -0.82 0.43 0.01 -0.55 8.34 7.41 3kn5B1 PHE 646 HA -0.31 0.04 0.88 -0.75 4.62 4.48 3kn5B1 PHE 646 HB2 -0.65 -0.03 0.01 -0.04 3.15 2.44 3kn5B1 PHE 646 HB3 -1.13 -0.02 -0.12 -0.04 3.06 1.75 3kn5B1 PHE 646 HD2 -0.47 -0.05 -0.36 -0.04 7.28 6.36 3kn5B1 PHE 646 HE2 -0.06 0.05 -0.23 -0.04 7.38 7.10 3kn5B1 PHE 646 HZ -0.04 0.05 -0.06 -0.04 7.32 7.23 3kn5B1 SER 647 H -0.22 0.15 0.17 -0.55 8.46 8.01 3kn5B1 SER 647 HA -0.57 0.26 0.94 -0.75 4.49 4.37 3kn5B1 SER 647 HB2 -0.40 -0.00 -0.03 -0.04 3.95 3.48 3kn5B1 SER 647 HB3 -0.28 -0.07 -0.01 -0.04 3.93 3.53 3kn5B1 PHE 648 H -0.32 0.19 0.03 -0.55 8.34 7.68 3kn5B1 PHE 648 HA -1.41 0.20 0.84 -0.75 4.62 3.50 3kn5B1 PHE 648 HB2 -0.32 0.00 0.15 -0.04 3.15 2.94 3kn5B1 PHE 648 HB3 -0.52 0.05 0.13 -0.04 3.06 2.69 3kn5B1 PHE 648 HD2 -1.63 0.02 -0.05 -0.04 7.28 5.58 3kn5B1 PHE 648 HE2 -0.47 0.02 -0.10 -0.04 7.38 6.79 3kn5B1 PHE 648 HZ -0.09 0.02 -0.11 -0.04 7.32 7.11 3kn5B1 GLU 649 H -0.00 0.20 -0.14 -0.55 8.60 8.11 3kn5B1 GLU 649 HA 0.11 0.25 0.90 -0.75 4.29 4.80 3kn5B1 GLU 649 HB2 -0.02 0.04 -0.04 -0.04 2.09 2.03 3kn5B1 GLU 649 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3kn5B1 GLU 649 HG2 -0.02 0.08 -0.11 -0.04 2.34 2.24 3kn5B1 GLU 649 HG3 -0.08 -0.23 -0.33 -0.04 2.34 1.66 3kn5B1 GLY 650 H 0.08 0.14 0.09 -0.55 8.43 8.20 3kn5B1 GLY 650 HA2 0.05 0.06 0.41 -0.51 4.01 4.02 3kn5B1 GLY 650 HA3 0.09 0.21 0.82 -0.51 4.01 4.63 3kn5B1 GLU 651 H 0.02 0.21 0.16 -0.55 8.60 8.45 3kn5B1 GLU 651 HA 0.02 0.09 0.34 -0.75 4.29 3.99 3kn5B1 GLU 651 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 3kn5B1 GLU 651 HB3 0.01 0.00 0.15 -0.04 1.99 2.11 3kn5B1 GLU 651 HG2 -0.02 -0.05 -0.09 -0.04 2.34 2.13 3kn5B1 GLU 651 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 3kn5B1 ALA 652 H -0.02 -0.01 -0.79 -0.55 8.40 7.03 3kn5B1 ALA 652 HA -0.15 0.11 0.49 -0.75 4.34 4.03 3kn5B1 ALA 652 HB3 -0.26 0.04 0.02 -0.04 1.41 1.17 3kn5B1 TRP 653 H 0.13 0.36 -0.27 -0.55 7.97 7.64 3kn5B1 TRP 653 HA -0.07 0.14 0.68 -0.75 4.62 4.61 3kn5B1 TRP 653 HB2 0.01 0.06 -0.43 -0.04 3.23 2.84 3kn5B1 TRP 653 HB3 -0.00 0.06 -0.01 -0.04 3.23 3.23 3kn5B1 TRP 653 HD1 -0.01 0.31 -0.07 -0.04 7.22 7.41 3kn5B1 TRP 653 HE1 -0.16 -0.01 -0.07 -0.04 10.20 9.93 3kn5B1 TRP 653 HE3 -0.22 -0.01 -0.00 -0.04 7.59 7.31 3kn5B1 TRP 653 HZ2 -2.00 0.01 -0.08 -0.04 7.44 5.33 3kn5B1 TRP 653 HZ3 -0.33 -0.07 -0.11 -0.04 7.13 6.58 3kn5B1 TRP 653 HH2 -0.40 -0.02 -0.02 -0.04 7.19 6.71 3kn5B1 LYS 654 H 0.05 0.11 -0.63 -0.55 8.42 7.40 3kn5B1 LYS 654 HA 0.07 0.03 0.24 -0.75 4.32 3.91 3kn5B1 LYS 654 HB2 0.03 -0.10 0.08 -0.04 1.87 1.84 3kn5B1 LYS 654 HB3 0.00 0.24 0.11 -0.04 1.79 2.10 3kn5B1 LYS 654 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 3kn5B1 LYS 654 HG3 0.01 0.03 -0.38 -0.04 1.46 1.09 3kn5B1 LYS 654 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 3kn5B1 LYS 654 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3kn5B1 LYS 654 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 3kn5B1 LYS 654 HE3 0.03 0.02 0.04 -0.04 2.99 3.04 3kn5B1 ASN 655 H -0.00 0.12 -0.20 -0.55 8.53 7.90 3kn5B1 ASN 655 HA 0.01 0.21 0.69 -0.75 4.76 4.92 3kn5B1 ASN 655 HB2 -0.02 0.03 0.00 -0.04 2.88 2.85 3kn5B1 ASN 655 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.75 3kn5B1 ASN 655 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 3kn5B1 ASN 655 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 3kn5B1 VAL 656 H 0.03 0.14 -0.31 -0.55 8.24 7.55 3kn5B1 VAL 656 HA -0.00 -0.09 0.40 -0.75 4.13 3.69 3kn5B1 VAL 656 HB 0.22 0.11 0.07 -0.04 2.12 2.48 3kn5B1 VAL 656 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 3kn5B1 VAL 656 HG23 -0.15 -0.01 0.09 -0.04 0.95 0.83 3kn5B1 SER 657 H 0.02 0.01 0.25 -0.55 8.46 8.19 3kn5B1 SER 657 HA 0.00 0.16 0.40 -0.75 4.49 4.29 3kn5B1 SER 657 HB2 0.06 -0.03 0.20 -0.04 3.95 4.14 3kn5B1 SER 657 HB3 0.09 0.08 0.24 -0.04 3.93 4.30 3kn5B1 GLN 658 H -0.03 0.18 0.22 -0.55 8.47 8.30 3kn5B1 GLN 658 HA -0.14 0.19 0.49 -0.75 4.36 4.14 3kn5B1 GLN 658 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 3kn5B1 GLN 658 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.03 3kn5B1 GLN 658 HG2 -0.03 0.04 0.01 -0.04 2.40 2.38 3kn5B1 GLN 658 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.19 3kn5B1 GLN 658 HE21 -0.06 0.05 -0.02 -0.04 6.97 6.89 3kn5B1 GLN 658 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 3kn5B1 GLU 659 H -0.03 0.04 -0.19 -0.55 8.60 7.88 3kn5B1 GLU 659 HA -0.04 0.14 0.44 -0.75 4.29 4.09 3kn5B1 GLU 659 HB2 0.18 -0.03 0.07 -0.04 2.09 2.27 3kn5B1 GLU 659 HB3 0.17 0.00 -0.01 -0.04 1.99 2.11 3kn5B1 GLU 659 HG2 0.12 0.08 -0.00 -0.04 2.34 2.49 3kn5B1 GLU 659 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 3kn5B1 ALA 660 H -0.33 0.09 -0.18 -0.55 8.40 7.42 3kn5B1 ALA 660 HA -1.23 0.07 0.46 -0.75 4.34 2.89 3kn5B1 ALA 660 HB3 -0.67 0.07 0.04 -0.04 1.41 0.81 3kn5B1 LYS 661 H -0.36 0.34 -0.33 -0.55 8.42 7.52 3kn5B1 LYS 661 HA -0.72 0.03 0.23 -0.75 4.32 3.11 3kn5B1 LYS 661 HB2 -0.42 0.07 0.08 -0.04 1.87 1.56 3kn5B1 LYS 661 HB3 -1.14 -0.01 0.00 -0.04 1.79 0.60 3kn5B1 LYS 661 HG2 -1.22 -0.05 -0.04 -0.04 1.46 0.12 3kn5B1 LYS 661 HG3 -0.40 0.12 -0.03 -0.04 1.46 1.11 3kn5B1 LYS 661 HD2 -0.25 -0.02 -0.10 -0.04 1.69 1.29 3kn5B1 LYS 661 HD3 -0.53 -0.06 -0.01 -0.04 1.68 1.04 3kn5B1 LYS 661 HE2 -0.11 -0.11 0.02 -0.04 2.99 2.74 3kn5B1 LYS 661 HE3 0.05 -0.09 -0.04 -0.04 2.99 2.87 3kn5B1 ASP 662 H -0.20 0.30 -0.42 -0.55 8.40 7.53 3kn5B1 ASP 662 HA -0.03 0.08 0.45 -0.75 4.63 4.38 3kn5B1 ASP 662 HB2 -0.05 0.05 0.15 -0.04 2.71 2.81 3kn5B1 ASP 662 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 3kn5B1 LEU 663 H -0.17 0.39 -0.21 -0.55 8.37 7.83 3kn5B1 LEU 663 HA -0.02 0.04 0.47 -0.75 4.35 4.09 3kn5B1 LEU 663 HB2 -0.05 -0.05 0.11 -0.04 1.64 1.61 3kn5B1 LEU 663 HB3 -0.28 0.11 0.21 -0.04 1.64 1.64 3kn5B1 LEU 663 HG -0.04 0.01 -0.27 -0.04 1.64 1.30 3kn5B1 LEU 663 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 3kn5B1 LEU 663 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.88 3kn5B1 ILE 664 H -0.19 0.57 0.01 -0.55 8.25 8.09 3kn5B1 ILE 664 HA -0.10 -0.01 0.44 -0.75 4.18 3.76 3kn5B1 ILE 664 HB -0.01 0.12 0.02 -0.04 1.89 1.98 3kn5B1 ILE 664 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.34 3kn5B1 ILE 664 HG13 -0.22 0.17 0.02 -0.04 1.21 1.15 3kn5B1 ILE 664 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 3kn5B1 ILE 664 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 3kn5B1 GLN 665 H 0.04 0.37 -0.57 -0.55 8.47 7.77 3kn5B1 GLN 665 HA 0.27 0.00 0.29 -0.75 4.36 4.17 3kn5B1 GLN 665 HB2 0.22 0.26 0.17 -0.04 2.15 2.76 3kn5B1 GLN 665 HB3 0.12 0.05 0.04 -0.04 2.02 2.19 3kn5B1 GLN 665 HG2 0.28 -0.02 0.05 -0.04 2.40 2.68 3kn5B1 GLN 665 HG3 0.34 -0.01 0.00 -0.04 2.39 2.68 3kn5B1 GLN 665 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 3kn5B1 GLN 665 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 3kn5B1 GLY 666 H 0.03 0.46 -0.20 -0.55 8.43 8.18 3kn5B1 GLY 666 HA2 0.07 0.06 0.47 -0.51 4.01 4.10 3kn5B1 GLY 666 HA3 0.05 0.01 0.36 -0.51 4.01 3.91 3kn5B1 LEU 667 H -0.03 0.36 -0.29 -0.55 8.37 7.87 3kn5B1 LEU 667 HA 0.03 0.12 0.65 -0.75 4.35 4.40 3kn5B1 LEU 667 HB2 -0.13 0.03 0.16 -0.04 1.64 1.66 3kn5B1 LEU 667 HB3 -0.09 0.04 0.05 -0.04 1.64 1.59 3kn5B1 LEU 667 HG -0.02 0.12 -0.06 -0.04 1.64 1.64 3kn5B1 LEU 667 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.67 3kn5B1 LEU 667 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3kn5B1 LEU 668 H -0.15 0.41 0.01 -0.55 8.37 8.10 3kn5B1 LEU 668 HA -0.04 0.14 0.66 -0.75 4.35 4.36 3kn5B1 LEU 668 HB2 -1.21 0.04 -0.04 -0.04 1.64 0.38 3kn5B1 LEU 668 HB3 -0.57 -0.05 0.01 -0.04 1.64 0.99 3kn5B1 LEU 668 HG -0.49 0.07 -0.04 -0.04 1.64 1.13 3kn5B1 LEU 668 HD13 -0.91 -0.02 -0.17 -0.04 0.93 -0.21 3kn5B1 LEU 668 HD23 -0.83 -0.02 -0.19 -0.04 0.89 -0.19 3kn5B1 THR 669 H 0.13 0.17 -0.31 -0.55 8.28 7.72 3kn5B1 THR 669 HA 0.37 0.03 0.39 -0.75 4.39 4.43 3kn5B1 THR 669 HB 0.22 0.36 0.17 -0.04 4.32 5.04 3kn5B1 THR 669 HG23 0.11 -0.09 -0.22 -0.04 1.22 0.98 3kn5B1 VAL 670 H 0.19 0.20 0.08 -0.55 8.24 8.16 3kn5B1 VAL 670 HA 0.12 0.05 0.83 -0.75 4.13 4.38 3kn5B1 VAL 670 HB 0.09 0.02 0.09 -0.04 2.12 2.27 3kn5B1 VAL 670 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 3kn5B1 VAL 670 HG23 0.16 0.10 0.06 -0.04 0.95 1.22 3kn5B1 ASP 671 H 0.05 0.02 -0.03 -0.55 8.40 7.89 3kn5B1 ASP 671 HA 0.09 0.25 -0.05 -0.75 4.63 4.17 3kn5B1 ASP 671 HB2 0.05 0.00 0.15 -0.04 2.71 2.87 3kn5B1 ASP 671 HB3 0.05 -0.07 0.28 -0.04 2.70 2.93 3kn5B1 PRO 672 HA 0.04 0.07 0.37 -0.51 4.44 4.41 3kn5B1 PRO 672 HB2 0.03 0.09 0.01 -0.04 2.28 2.37 3kn5B1 PRO 672 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 3kn5B1 PRO 672 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 3kn5B1 PRO 672 HG3 0.02 0.07 -0.01 -0.04 2.03 2.07 3kn5B1 PRO 672 HD2 0.04 -0.18 0.20 -0.04 3.68 3.71 3kn5B1 PRO 672 HD3 0.03 0.35 0.62 -0.04 3.65 4.62 3kn5B1 ASN 673 H 0.04 0.18 -0.03 -0.55 8.53 8.17 3kn5B1 ASN 673 HA 0.05 -0.17 0.43 -0.75 4.76 4.32 3kn5B1 ASN 673 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 3kn5B1 ASN 673 HB3 0.04 0.38 0.16 -0.04 2.79 3.33 3kn5B1 ASN 673 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3kn5B1 ASN 673 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 3kn5B1 LYS 674 H 0.04 0.11 0.04 -0.55 8.42 8.05 3kn5B1 LYS 674 HA 0.05 0.07 0.33 -0.75 4.32 4.02 3kn5B1 LYS 674 HB2 0.05 -0.30 -0.06 -0.04 1.87 1.52 3kn5B1 LYS 674 HB3 0.07 0.20 -0.17 -0.04 1.79 1.84 3kn5B1 LYS 674 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 3kn5B1 LYS 674 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 3kn5B1 LYS 674 HD2 0.04 0.16 0.03 -0.04 1.69 1.88 3kn5B1 LYS 674 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 3kn5B1 LYS 674 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3kn5B1 LYS 674 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 3kn5B1 ARG 675 H 0.06 0.08 -0.16 -0.55 8.46 7.89 3kn5B1 ARG 675 HA 0.08 0.16 0.21 -0.75 4.34 4.04 3kn5B1 ARG 675 HB2 0.11 0.31 0.04 -0.04 1.90 2.32 3kn5B1 ARG 675 HB3 0.08 -0.14 -0.06 -0.04 1.80 1.64 3kn5B1 ARG 675 HG2 0.07 -0.07 0.03 -0.04 1.67 1.65 3kn5B1 ARG 675 HG3 0.08 0.05 -0.29 -0.04 1.67 1.46 3kn5B1 ARG 675 HD2 0.11 0.17 0.04 -0.04 3.22 3.50 3kn5B1 ARG 675 HD3 0.08 -0.10 -0.00 -0.04 3.22 3.16 3kn5B1 LEU 676 H 0.07 0.59 0.36 -0.55 8.37 8.84 3kn5B1 LEU 676 HA 0.06 -0.05 0.45 -0.75 4.35 4.05 3kn5B1 LEU 676 HB2 0.05 0.10 0.01 -0.04 1.64 1.76 3kn5B1 LEU 676 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.49 3kn5B1 LEU 676 HG 0.06 -0.08 -0.09 -0.04 1.64 1.49 3kn5B1 LEU 676 HD13 0.06 0.03 -0.01 -0.04 0.93 0.96 3kn5B1 LEU 676 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 3kn5B1 LYS 677 H 0.06 0.04 0.20 -0.55 8.42 8.16 3kn5B1 LYS 677 HA 0.06 0.29 0.82 -0.75 4.32 4.73 3kn5B1 LYS 677 HB2 0.05 0.04 0.11 -0.04 1.87 2.04 3kn5B1 LYS 677 HB3 0.05 -0.17 0.16 -0.04 1.79 1.79 3kn5B1 LYS 677 HG2 0.05 -0.06 0.09 -0.04 1.46 1.51 3kn5B1 LYS 677 HG3 0.06 0.20 -0.02 -0.04 1.46 1.66 3kn5B1 LYS 677 HD2 0.05 0.06 -0.02 -0.04 1.69 1.74 3kn5B1 LYS 677 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 3kn5B1 LYS 677 HE2 0.05 0.08 -0.02 -0.04 2.99 3.05 3kn5B1 LYS 677 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 3kn5B1 MET 678 H 0.06 0.22 0.15 -0.55 8.47 8.35 3kn5B1 MET 678 HA 0.03 0.11 0.42 -0.75 4.52 4.32 3kn5B1 MET 678 HB2 0.10 0.05 0.11 -0.04 2.15 2.37 3kn5B1 MET 678 HB3 0.07 0.01 0.12 -0.04 2.03 2.18 3kn5B1 MET 678 HG2 0.05 0.08 0.01 -0.04 2.63 2.72 3kn5B1 MET 678 HG3 -0.00 0.01 -0.17 -0.04 2.56 2.35 3kn5B1 MET 678 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 3kn5B1 SER 679 H 0.03 0.10 -0.06 -0.55 8.46 7.99 3kn5B1 SER 679 HA -0.05 0.13 0.33 -0.75 4.49 4.15 3kn5B1 SER 679 HB2 0.08 0.06 0.01 -0.04 3.95 4.06 3kn5B1 SER 679 HB3 0.04 0.05 0.08 -0.04 3.93 4.07 3kn5B1 GLY 680 H 0.04 0.02 -0.50 -0.55 8.43 7.44 3kn5B1 GLY 680 HA2 0.21 0.17 0.68 -0.51 4.01 4.56 3kn5B1 GLY 680 HA3 0.10 0.01 0.22 -0.51 4.01 3.84 3kn5B1 LEU 681 H 0.02 0.56 0.06 -0.55 8.37 8.46 3kn5B1 LEU 681 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 3kn5B1 LEU 681 HB2 0.03 0.22 0.06 -0.04 1.64 1.91 3kn5B1 LEU 681 HB3 -0.00 0.05 0.08 -0.04 1.64 1.72 3kn5B1 LEU 681 HG 0.04 0.01 -0.06 -0.04 1.64 1.58 3kn5B1 LEU 681 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3kn5B1 LEU 681 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 3kn5B1 ARG 682 H -0.14 0.47 -0.26 -0.55 8.46 7.98 3kn5B1 ARG 682 HA -0.06 0.05 0.33 -0.75 4.34 3.91 3kn5B1 ARG 682 HB2 -0.18 -0.02 0.06 -0.04 1.90 1.72 3kn5B1 ARG 682 HB3 -0.15 0.01 0.04 -0.04 1.80 1.66 3kn5B1 ARG 682 HG2 -0.56 0.07 -0.19 -0.04 1.67 0.95 3kn5B1 ARG 682 HG3 -1.10 -0.02 -0.32 -0.04 1.67 0.19 3kn5B1 ARG 682 HD2 -0.25 -0.04 -0.04 -0.04 3.22 2.84 3kn5B1 ARG 682 HD3 -0.18 -0.03 -0.05 -0.04 3.22 2.92 3kn5B1 TYR 683 H -0.06 0.48 -0.64 -0.55 8.29 7.52 3kn5B1 TYR 683 HA 0.04 0.15 0.77 -0.75 4.56 4.76 3kn5B1 TYR 683 HB2 0.04 0.10 0.06 -0.04 3.06 3.21 3kn5B1 TYR 683 HB3 0.03 -0.09 0.13 -0.04 2.98 3.01 3kn5B1 TYR 683 HD2 0.03 -0.02 0.02 -0.04 7.15 7.15 3kn5B1 TYR 683 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.79 3kn5B1 ASN 684 H 0.09 0.48 -0.24 -0.55 8.53 8.31 3kn5B1 ASN 684 HA 0.12 -0.00 0.39 -0.75 4.76 4.52 3kn5B1 ASN 684 HB2 0.10 0.09 0.15 -0.04 2.88 3.17 3kn5B1 ASN 684 HB3 0.12 0.08 0.14 -0.04 2.79 3.09 3kn5B1 ASN 684 HD21 0.08 -0.02 -0.01 -0.04 7.03 7.04 3kn5B1 ASN 684 HD22 0.08 0.09 0.01 -0.04 7.74 7.88 3kn5B1 GLU 685 H 0.11 0.14 0.21 -0.55 8.60 8.52 3kn5B1 GLU 685 HA 0.08 0.12 0.31 -0.75 4.29 4.05 3kn5B1 GLU 685 HB2 0.08 0.01 0.02 -0.04 2.09 2.16 3kn5B1 GLU 685 HB3 0.07 0.08 0.14 -0.04 1.99 2.24 3kn5B1 GLU 685 HG2 0.10 0.00 0.14 -0.04 2.34 2.53 3kn5B1 GLU 685 HG3 0.14 -0.07 0.01 -0.04 2.34 2.38 3kn5B1 TRP 686 H 0.28 0.06 -0.18 -0.55 7.97 7.58 3kn5B1 TRP 686 HA 0.01 0.06 0.33 -0.75 4.62 4.26 3kn5B1 TRP 686 HB2 0.00 -0.09 -0.09 -0.04 3.23 3.02 3kn5B1 TRP 686 HB3 0.01 0.06 -0.12 -0.04 3.23 3.14 3kn5B1 TRP 686 HD1 -0.01 -0.07 -0.04 -0.04 7.22 7.06 3kn5B1 TRP 686 HE1 -0.02 -0.09 0.03 -0.04 10.20 10.07 3kn5B1 TRP 686 HE3 0.01 0.05 -0.25 -0.04 7.59 7.35 3kn5B1 TRP 686 HZ2 -0.04 -0.08 0.06 -0.04 7.44 7.33 3kn5B1 TRP 686 HZ3 0.01 0.04 -0.11 -0.04 7.13 7.03 3kn5B1 TRP 686 HH2 -0.00 -0.02 -0.25 -0.04 7.19 6.87 3kn5B1 LEU 687 H 0.17 0.30 -0.55 -0.55 8.37 7.74 3kn5B1 LEU 687 HA -0.09 0.13 0.63 -0.75 4.35 4.26 3kn5B1 LEU 687 HB2 0.12 0.04 0.00 -0.04 1.64 1.77 3kn5B1 LEU 687 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 3kn5B1 LEU 687 HG 0.06 -0.01 -0.08 -0.04 1.64 1.58 3kn5B1 LEU 687 HD13 0.29 -0.01 -0.17 -0.04 0.93 1.00 3kn5B1 LEU 687 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 3kn5B1 GLN 688 H 0.02 0.28 -0.18 -0.55 8.47 8.04 3kn5B1 GLN 688 HA 0.01 0.05 0.41 -0.75 4.36 4.08 3kn5B1 GLN 688 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 3kn5B1 GLN 688 HB3 0.02 -0.14 0.03 -0.04 2.02 1.89 3kn5B1 GLN 688 HG2 0.07 0.07 -0.14 -0.04 2.40 2.36 3kn5B1 GLN 688 HG3 0.06 -0.05 -0.07 -0.04 2.39 2.29 3kn5B1 GLN 688 HE21 0.07 0.39 -0.15 -0.04 6.97 7.23 3kn5B1 GLN 688 HE22 0.08 0.34 -0.41 -0.04 7.69 7.67 3kn5B1 ASP 689 H -0.00 0.11 0.18 -0.55 8.40 8.14 3kn5B1 ASP 689 HA -0.03 0.17 0.38 -0.75 4.63 4.40 3kn5B1 ASP 689 HB2 0.00 -0.01 0.18 -0.04 2.71 2.84 3kn5B1 ASP 689 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.63 3kn5B1 GLY 690 H -0.01 0.01 -0.17 -0.55 8.43 7.72 3kn5B1 GLY 690 HA2 -0.01 0.12 0.36 -0.51 4.01 3.97 3kn5B1 GLY 690 HA3 -0.01 -0.04 0.24 -0.51 4.01 3.70 3kn5B1 SER 691 H -0.04 0.28 -0.61 -0.55 8.46 7.55 3kn5B1 SER 691 HA -0.02 0.00 0.68 -0.75 4.49 4.40 3kn5B1 SER 691 HB2 -0.08 0.21 -0.01 -0.04 3.95 4.03 3kn5B1 SER 691 HB3 -0.03 -0.08 -0.10 -0.04 3.93 3.67 3kn5B1 GLN 692 H -0.02 0.10 0.11 -0.55 8.47 8.12 3kn5B1 GLN 692 HA -0.05 0.17 0.83 -0.75 4.36 4.56 3kn5B1 GLN 692 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.18 3kn5B1 GLN 692 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 3kn5B1 GLN 692 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 3kn5B1 GLN 692 HG3 -0.03 0.07 -0.02 -0.04 2.39 2.37 3kn5B1 GLN 692 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3kn5B1 GLN 692 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 3kn5B1 LEU 693 H -0.07 0.20 0.11 -0.55 8.37 8.06 3kn5B1 LEU 693 HA -0.00 0.14 0.85 -0.75 4.35 4.59 3kn5B1 LEU 693 HB2 -0.14 0.01 -0.08 -0.04 1.64 1.39 3kn5B1 LEU 693 HB3 -0.04 -0.14 0.04 -0.04 1.64 1.46 3kn5B1 LEU 693 HG -0.24 0.17 -0.26 -0.04 1.64 1.27 3kn5B1 LEU 693 HD13 -0.88 0.06 -0.05 -0.04 0.93 0.02 3kn5B1 LEU 693 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.58 3kn5B1 SER 694 H 0.05 0.07 0.17 -0.55 8.46 8.20 3kn5B1 SER 694 HA 0.01 0.10 0.49 -0.75 4.49 4.34 3kn5B1 SER 694 HB2 0.03 0.09 0.18 -0.04 3.95 4.21 3kn5B1 SER 694 HB3 0.05 -0.04 0.22 -0.04 3.93 4.12 3kn5B1 SER 695 H 0.02 0.18 0.18 -0.55 8.46 8.29 3kn5B1 SER 695 HA 0.05 0.09 0.87 -0.75 4.49 4.74 3kn5B1 SER 695 HB2 0.03 0.02 0.12 -0.04 3.95 4.07 3kn5B1 SER 695 HB3 0.10 0.02 0.17 -0.04 3.93 4.18 3kn5B1 ASN 696 H 0.01 -0.04 -0.12 -0.55 8.53 7.84 3kn5B1 ASN 696 HA 0.03 0.16 0.55 -0.75 4.76 4.74 3kn5B1 ASN 696 HB2 -0.00 -0.12 0.11 -0.04 2.88 2.82 3kn5B1 ASN 696 HB3 -0.03 0.07 -0.12 -0.04 2.79 2.67 3kn5B1 ASN 696 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 3kn5B1 ASN 696 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 3kn5B1 PRO 697 HA -0.40 -0.07 0.41 -0.51 4.44 3.87 3kn5B1 PRO 697 HB2 -0.04 0.01 0.17 -0.04 2.28 2.39 3kn5B1 PRO 697 HB3 -0.08 0.11 0.19 -0.04 2.02 2.19 3kn5B1 PRO 697 HG2 0.09 0.03 0.13 -0.04 2.03 2.24 3kn5B1 PRO 697 HG3 0.21 0.01 0.14 -0.04 2.03 2.35 3kn5B1 PRO 697 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 3kn5B1 PRO 697 HD3 0.19 0.31 0.32 -0.04 3.65 4.43 3kn5B1 LEU 698 H -0.13 0.79 0.45 -0.55 8.37 8.93 3kn5B1 LEU 698 HA -0.07 0.05 0.56 -0.75 4.35 4.13 3kn5B1 LEU 698 HB2 0.10 0.03 0.17 -0.04 1.64 1.89 3kn5B1 LEU 698 HB3 -0.04 0.00 0.19 -0.04 1.64 1.75 3kn5B1 LEU 698 HG -0.14 0.01 0.22 -0.04 1.64 1.69 3kn5B1 LEU 698 HD13 -0.22 -0.00 -0.20 -0.04 0.93 0.46 3kn5B1 LEU 698 HD23 -0.09 0.03 0.09 -0.04 0.89 0.88 3kn5B1 MET 699 H -0.10 0.24 0.19 -0.55 8.47 8.25 3kn5B1 MET 699 HA -0.04 0.22 0.71 -0.75 4.52 4.66 3kn5B1 MET 699 HB2 -0.12 0.08 0.19 -0.04 2.15 2.26 3kn5B1 MET 699 HB3 -0.08 -0.04 0.13 -0.04 2.03 2.00 3kn5B1 MET 699 HG2 -0.04 -0.00 0.06 -0.04 2.63 2.60 3kn5B1 MET 699 HG3 -0.05 0.05 -0.01 -0.04 2.56 2.51 3kn5B1 MET 699 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.97 3kn5B1 THR 700 H 0.02 0.14 -0.37 -0.55 8.28 7.52 3kn5B1 THR 700 HA -0.04 0.07 0.24 -0.75 4.39 3.90 3kn5B1 THR 700 HB -0.01 -0.05 -0.40 -0.04 4.32 3.82 3kn5B1 THR 700 HG23 0.21 0.17 -0.05 -0.04 1.22 1.51 3kn5B1 PRO 701 HA -0.03 0.03 0.36 -0.51 4.44 4.29 3kn5B1 PRO 701 HB2 0.01 0.00 -0.05 -0.04 2.28 2.21 3kn5B1 PRO 701 HB3 -0.01 0.34 0.17 -0.04 2.02 2.47 3kn5B1 PRO 701 HG2 0.09 -0.03 -0.10 -0.04 2.03 1.95 3kn5B1 PRO 701 HG3 -0.04 0.05 -0.03 -0.04 2.03 1.97 3kn5B1 PRO 701 HD2 0.05 0.25 -0.17 -0.04 3.68 3.77 3kn5B1 PRO 701 HD3 0.16 0.02 0.00 -0.04 3.65 3.78 3kn5B1 ASP 702 H -0.01 0.11 -0.88 -0.55 8.40 7.07 3kn5B1 ASP 702 HA -0.01 0.10 0.40 -0.75 4.63 4.36 3kn5B1 ASP 702 HB2 -0.02 0.15 0.11 -0.04 2.71 2.91 3kn5B1 ASP 702 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.61 3kn5B1 ILE 703 H -0.03 0.43 0.14 -0.55 8.25 8.24 3kn5B1 ILE 703 HA -0.02 0.04 0.35 -0.75 4.18 3.78 3kn5B1 ILE 703 HB -0.05 0.03 0.19 -0.04 1.89 2.01 3kn5B1 ILE 703 HG12 -0.04 -0.08 0.01 -0.04 1.49 1.34 3kn5B1 ILE 703 HG13 -0.05 0.22 0.15 -0.04 1.21 1.49 3kn5B1 ILE 703 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 3kn5B1 ILE 703 HD13 -0.09 0.05 0.00 -0.04 0.88 0.80 3kn5B1 LEU 704 H -0.03 0.61 0.08 -0.55 8.37 8.48 3kn5B1 LEU 704 HA -0.04 -0.08 0.45 -0.75 4.35 3.92 3kn5B1 LEU 704 HB2 -0.02 0.30 0.11 -0.04 1.64 1.99 3kn5B1 LEU 704 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 3kn5B1 LEU 704 HG -0.05 -0.06 0.04 -0.04 1.64 1.52 3kn5B1 LEU 704 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.72 3kn5B1 LEU 704 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 3kn5B1 GLY 705 H -0.02 0.29 -0.79 -0.55 8.43 7.37 3kn5B1 GLY 705 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.77 3kn5B1 GLY 705 HA3 -0.01 0.23 0.34 -0.51 4.01 4.06 3kn5B1 SER 706 H -0.01 0.37 -0.48 -0.55 8.46 7.79 3kn5B1 SER 706 HA -0.01 0.20 1.02 -0.75 4.49 4.95 3kn5B1 SER 706 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.98 3kn5B1 SER 706 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.91 3kn5B1 SER 707 H -0.01 0.32 0.08 -0.55 8.46 8.30 3kn5B1 SER 707 HA -0.00 0.04 0.57 -0.75 4.49 4.35 3kn5B1 SER 707 HB2 -0.00 -0.15 0.24 -0.04 3.95 3.99 3kn5B1 SER 707 HB3 -0.00 0.16 0.04 -0.04 3.93 4.09 3kn5B1 GLY 708 H -0.01 0.45 0.21 -0.55 8.43 8.53 3kn5B1 GLY 708 HA2 -0.03 0.04 0.51 -0.51 4.01 4.02 3kn5B1 GLY 708 HA3 -0.01 0.24 0.45 -0.51 4.01 4.18 3kn5B1 ALA 709 H 0.00 0.12 -0.26 -0.55 8.40 7.71 3kn5B1 ALA 709 HA 0.02 0.16 0.71 -0.75 4.34 4.47 3kn5B1 ALA 709 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 3kn5B1 ALA 710 H 0.01 0.16 -0.09 -0.55 8.40 7.94 3kn5B1 ALA 710 HA 0.03 0.08 0.50 -0.75 4.34 4.19 3kn5B1 ALA 710 HB3 0.01 0.07 0.11 -0.04 1.41 1.56 3kn5B1 VAL 711 H 0.01 0.33 -0.22 -0.55 8.24 7.81 3kn5B1 VAL 711 HA -0.01 0.04 0.44 -0.75 4.13 3.85 3kn5B1 VAL 711 HB -0.05 0.02 0.10 -0.04 2.12 2.15 3kn5B1 VAL 711 HG13 -0.17 -0.00 -0.26 -0.04 0.97 0.49 3kn5B1 VAL 711 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.90 3kn5B1 HIS 712 H 0.10 0.39 -0.29 -0.55 8.41 8.06 3kn5B1 HIS 712 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 3kn5B1 HIS 712 HB2 -0.00 0.10 0.18 -0.04 3.26 3.50 3kn5B1 HIS 712 HB3 0.00 0.15 0.17 -0.04 3.20 3.48 3kn5B1 HIS 712 HD2 0.02 0.02 -0.22 -0.04 6.97 6.74 3kn5B1 HIS 712 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 3kn5B1 THR 713 H 0.10 0.33 -0.50 -0.55 8.28 7.65 3kn5B1 THR 713 HA 0.04 0.06 0.53 -0.75 4.39 4.26 3kn5B1 THR 713 HB 0.05 0.14 0.19 -0.04 4.32 4.65 3kn5B1 THR 713 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.11 3kn5B1 CYS 714 H 0.03 0.58 0.05 -0.55 8.50 8.61 3kn5B1 CYS 714 HA 0.04 0.01 0.42 -0.75 4.58 4.30 3kn5B1 CYS 714 HB2 0.03 0.12 0.19 -0.04 2.97 3.26 3kn5B1 CYS 714 HB3 0.02 0.04 0.08 -0.04 2.97 3.07 3kn5B1 VAL 715 H 0.01 0.68 -0.23 -0.55 8.24 8.14 3kn5B1 VAL 715 HA 0.10 0.07 0.51 -0.75 4.13 4.06 3kn5B1 VAL 715 HB -0.02 0.08 0.07 -0.04 2.12 2.21 3kn5B1 VAL 715 HG13 0.25 -0.02 -0.11 -0.04 0.97 1.06 3kn5B1 VAL 715 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 3kn5B1 LYS 716 H -0.02 0.40 -0.20 -0.55 8.42 8.04 3kn5B1 LYS 716 HA 0.10 -0.01 0.48 -0.75 4.32 4.14 3kn5B1 LYS 716 HB2 -0.03 0.19 0.25 -0.04 1.87 2.24 3kn5B1 LYS 716 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 3kn5B1 LYS 716 HG2 -0.09 -0.08 0.07 -0.04 1.46 1.32 3kn5B1 LYS 716 HG3 -0.31 0.14 0.15 -0.04 1.46 1.40 3kn5B1 LYS 716 HD2 -0.08 0.04 0.02 -0.04 1.69 1.63 3kn5B1 LYS 716 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 3kn5B1 LYS 716 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3kn5B1 LYS 716 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3kn5B1 ALA 717 H 0.06 0.55 -0.15 -0.55 8.40 8.31 3kn5B1 ALA 717 HA 0.07 -0.00 0.42 -0.75 4.34 4.08 3kn5B1 ALA 717 HB3 0.05 0.03 0.06 -0.04 1.41 1.50 3kn5B1 THR 718 H 0.13 0.39 -0.38 -0.55 8.28 7.87 3kn5B1 THR 718 HA 0.10 0.00 0.36 -0.75 4.39 4.09 3kn5B1 THR 718 HB 0.06 0.07 0.16 -0.04 4.32 4.57 3kn5B1 THR 718 HG23 0.14 -0.01 -0.10 -0.04 1.22 1.21 3kn5B1 PHE 719 H 0.38 0.52 -0.01 -0.55 8.34 8.67 3kn5B1 PHE 719 HA 0.28 0.05 0.47 -0.75 4.62 4.66 3kn5B1 PHE 719 HB2 0.10 0.06 0.13 -0.04 3.15 3.40 3kn5B1 PHE 719 HB3 0.11 -0.01 -0.04 -0.04 3.06 3.09 3kn5B1 PHE 719 HD2 0.13 0.18 -0.02 -0.04 7.28 7.53 3kn5B1 PHE 719 HE2 0.07 -0.04 -0.08 -0.04 7.38 7.29 3kn5B1 PHE 719 HZ -0.02 0.08 -0.02 -0.04 7.32 7.32 3kn5B1 HIS 720 H 0.30 0.58 -0.23 -0.55 8.41 8.51 3kn5B1 HIS 720 HA 0.06 0.01 0.44 -0.75 4.63 4.38 3kn5B1 HIS 720 HB2 0.05 -0.00 0.11 -0.04 3.26 3.38 3kn5B1 HIS 720 HB3 0.06 0.15 0.22 -0.04 3.20 3.58 3kn5B1 HIS 720 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 3kn5B1 HIS 720 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 3kn5B1 ALA 721 H 0.15 0.59 -0.13 -0.55 8.40 8.46 3kn5B1 ALA 721 HA -0.07 -0.06 0.41 -0.75 4.34 3.87 3kn5B1 ALA 721 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 3kn5B1 PHE 722 H 0.06 0.54 -0.16 -0.55 8.34 8.22 3kn5B1 PHE 722 HA -0.32 0.03 0.41 -0.75 4.62 3.98 3kn5B1 PHE 722 HB2 -0.86 0.01 0.06 -0.04 3.15 2.33 3kn5B1 PHE 722 HB3 -0.35 0.11 0.13 -0.04 3.06 2.92 3kn5B1 PHE 722 HD2 -0.85 0.02 -0.09 -0.04 7.28 6.31 3kn5B1 PHE 722 HE2 -0.59 -0.00 -0.05 -0.04 7.38 6.70 3kn5B1 PHE 722 HZ -0.29 -0.06 -0.07 -0.04 7.32 6.85 3kn5B1 ASN 723 H -0.04 0.51 -0.20 -0.55 8.53 8.25 3kn5B1 ASN 723 HA -0.31 0.05 0.52 -0.75 4.76 4.27 3kn5B1 ASN 723 HB2 -0.17 0.11 0.20 -0.04 2.88 2.97 3kn5B1 ASN 723 HB3 -0.16 -0.04 0.01 -0.04 2.79 2.55 3kn5B1 ASN 723 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 3kn5B1 ASN 723 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.58 3kn5B1 LYS 724 H -0.28 0.56 0.02 -0.55 8.42 8.16 3kn5B1 LYS 724 HA -0.19 -0.02 0.44 -0.75 4.32 3.80 3kn5B1 LYS 724 HB2 -0.32 0.05 0.17 -0.04 1.87 1.73 3kn5B1 LYS 724 HB3 -0.13 0.08 0.13 -0.04 1.79 1.83 3kn5B1 LYS 724 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.32 3kn5B1 LYS 724 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.32 3kn5B1 LYS 724 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 3kn5B1 LYS 724 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 3kn5B1 LYS 724 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3kn5B1 LYS 724 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.88 3kn5B1 TYR 725 H -0.11 0.72 -0.10 -0.55 8.29 8.24 3kn5B1 TYR 725 HA -0.20 0.03 0.42 -0.75 4.56 4.05 3kn5B1 TYR 725 HB2 -0.22 -0.09 0.13 -0.04 3.06 2.84 3kn5B1 TYR 725 HB3 -0.38 0.07 0.17 -0.04 2.98 2.79 3kn5B1 TYR 725 HD2 -0.48 0.02 0.03 -0.04 7.15 6.68 3kn5B1 TYR 725 HE2 -0.23 -0.04 -0.02 -0.04 6.85 6.51 3kn5B1 LYS 726 H -0.51 0.32 -0.42 -0.55 8.42 7.25 3kn5B1 LYS 726 HA -0.81 0.01 0.45 -0.75 4.32 3.21 3kn5B1 LYS 726 HB2 -0.52 0.03 0.20 -0.04 1.87 1.54 3kn5B1 LYS 726 HB3 -0.42 -0.07 0.03 -0.04 1.79 1.29 3kn5B1 LYS 726 HG2 -1.74 0.19 -0.01 -0.04 1.46 -0.15 3kn5B1 LYS 726 HG3 -0.74 -0.14 -0.01 -0.04 1.46 0.53 3kn5B1 LYS 726 HD2 -1.16 0.07 -0.19 -0.04 1.69 0.37 3kn5B1 LYS 726 HD3 -0.82 -0.06 -0.08 -0.04 1.68 0.69 3kn5B1 LYS 726 HE2 -0.40 0.05 0.04 -0.04 2.99 2.64 3kn5B1 LYS 726 HE3 -0.44 0.00 -0.01 -0.04 2.99 2.49 3kn5B1 ARG 727 H -0.28 0.49 -0.12 -0.55 8.46 8.00 3kn5B1 ARG 727 HA -0.18 0.08 0.71 -0.75 4.34 4.20 3kn5B1 ARG 727 HB2 -0.16 0.08 0.22 -0.04 1.90 2.00 3kn5B1 ARG 727 HB3 -0.12 -0.10 -0.00 -0.04 1.80 1.54 3kn5B1 ARG 727 HG2 -0.11 -0.01 0.03 -0.04 1.67 1.54 3kn5B1 ARG 727 HG3 -0.16 0.07 -0.02 -0.04 1.67 1.52 3kn5B1 ARG 727 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.06 3kn5B1 ARG 727 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 3kn5B1 GLU 728 H -0.19 0.67 0.03 -0.55 8.60 8.55 3kn5B1 GLU 728 HA -0.12 0.06 0.80 -0.75 4.29 4.27 3kn5B1 GLU 728 HB2 -0.08 0.00 0.19 -0.04 2.09 2.16 3kn5B1 GLU 728 HB3 -0.07 -0.08 0.06 -0.04 1.99 1.86 3kn5B1 GLU 728 HG2 -0.08 -0.02 -0.06 -0.04 2.34 2.15 3kn5B1 GLU 728 HG3 -0.10 0.13 0.05 -0.04 2.34 2.37 3kn5B1 GLY 729 H -0.21 0.00 -0.06 -0.55 8.43 7.61 3kn5B1 GLY 729 HA2 -0.15 0.85 0.14 -0.51 4.01 4.33 3kn5B1 GLY 729 HA3 -0.11 -0.05 0.14 -0.51 4.01 3.48