============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 8 0.840 17.708 6.850 3.489 -99.200 -91.000 HIS 14 0.900 3.015 -3.314 -12.151 -99.200 -91.000 TYR 17 0.840 3.082 4.006 -10.979 -99.200 -91.000 TYR 27 0.840 8.675 10.526 0.846 -99.200 -91.000 HIS 32 0.900 8.466 9.429 -19.099 -99.200 -91.000 TYR 40 0.840 12.151 22.556 -17.274 -99.200 -91.000 TYR 42 0.840 22.274 18.106 -18.125 -99.200 -91.000 PHE 43 1.000 19.086 17.883 -21.738 -99.200 -91.000 PHE 63 1.000 16.970 21.564 -41.008 -99.200 -91.000 HIS 64 0.900 16.274 23.010 -49.276 -99.200 -91.000 TYR 65 0.840 13.070 26.207 -43.051 -99.200 -91.000 HIS 76 0.900 11.675 34.794 -33.900 -99.200 -91.000 PHE 86 1.000 25.096 27.314 -32.574 -99.200 -91.000 PHE 90 1.000 25.976 27.690 -46.221 -99.200 -91.000 TYR 95 0.840 18.488 29.986 -42.946 -99.200 -91.000 HIS 100 0.900 24.747 18.669 -32.836 -99.200 -91.000 TRP 103 1.040 25.226 21.557 -23.879 -99.200 -91.000 TRP6 103 1.020 23.050 22.343 -24.327 -99.200 -91.000 PHE 104 1.000 21.229 20.736 -29.191 -99.200 -91.000 HIS 144 0.900 10.240 -4.230 -14.545 -99.200 -91.000 PHE 164 1.000 6.736 17.175 -2.820 -99.200 -91.000 HIS 168 0.900 5.545 17.762 -19.929 -99.200 -91.000 HIS 175 0.900 5.246 11.709 2.676 -99.200 -91.000 HIS 176 0.900 -0.190 7.161 0.816 -99.200 -91.000 TYR 179 0.840 -1.714 11.334 12.604 -99.200 -91.000 PHE 185 1.000 -2.537 -0.324 6.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdkA1 MET 433 HA 0.00 -0.10 0.17 -0.75 4.52 3.84 3kdkA1 MET 433 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 3kdkA1 MET 433 HB3 0.03 0.05 -0.06 -0.04 2.03 2.00 3kdkA1 MET 433 HG2 0.06 0.12 -0.09 -0.04 2.63 2.68 3kdkA1 MET 433 HG3 0.02 -0.10 0.07 -0.04 2.56 2.51 3kdkA1 MET 433 HE3 0.24 -0.04 0.02 -0.04 2.10 2.28 3kdkA1 ASP 434 H 0.02 0.08 0.06 -0.55 8.40 8.01 3kdkA1 ASP 434 HA 0.02 0.16 0.94 -0.75 4.63 4.99 3kdkA1 ASP 434 HB2 0.02 -0.06 0.10 -0.04 2.71 2.73 3kdkA1 ASP 434 HB3 0.03 0.05 -0.10 -0.04 2.70 2.64 3kdkA1 ARG 435 H 0.02 0.13 0.08 -0.55 8.46 8.14 3kdkA1 ARG 435 HA 0.03 0.09 0.43 -0.75 4.34 4.14 3kdkA1 ARG 435 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 3kdkA1 ARG 435 HB3 0.00 -0.10 0.12 -0.04 1.80 1.78 3kdkA1 ARG 435 HG2 -0.02 -0.13 -0.08 -0.04 1.67 1.40 3kdkA1 ARG 435 HG3 -0.03 0.24 -0.22 -0.04 1.67 1.62 3kdkA1 ARG 435 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.04 3kdkA1 ARG 435 HD3 -0.03 0.22 0.05 -0.04 3.22 3.43 3kdkA1 VAL 436 H 0.01 0.14 0.17 -0.55 8.24 8.02 3kdkA1 VAL 436 HA 0.02 0.00 0.39 -0.75 4.13 3.79 3kdkA1 VAL 436 HB -0.17 0.01 0.03 -0.04 2.12 1.94 3kdkA1 VAL 436 HG13 -0.28 0.06 -0.13 -0.04 0.97 0.58 3kdkA1 VAL 436 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.80 3kdkA1 PRO 437 HA -0.05 0.10 0.48 -0.51 4.44 4.46 3kdkA1 PRO 437 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 3kdkA1 PRO 437 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 3kdkA1 PRO 437 HG2 0.05 -0.07 0.02 -0.04 2.03 1.99 3kdkA1 PRO 437 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 3kdkA1 PRO 437 HD2 -0.03 0.03 0.09 -0.04 3.68 3.74 3kdkA1 PRO 437 HD3 0.02 0.14 0.17 -0.04 3.65 3.95 3kdkA1 ILE 438 H -0.09 0.05 0.11 -0.55 8.25 7.77 3kdkA1 ILE 438 HA -0.22 0.07 0.30 -0.75 4.18 3.58 3kdkA1 ILE 438 HB -0.19 -0.07 0.07 -0.04 1.89 1.65 3kdkA1 ILE 438 HG12 -0.11 0.06 0.04 -0.04 1.49 1.43 3kdkA1 ILE 438 HG13 -0.08 -0.02 0.11 -0.04 1.21 1.17 3kdkA1 ILE 438 HG23 -0.51 0.00 -0.14 -0.04 0.93 0.24 3kdkA1 ILE 438 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 3kdkA1 MET 439 H -0.34 0.15 0.12 -0.55 8.47 7.86 3kdkA1 MET 439 HA -0.28 0.17 0.83 -0.75 4.52 4.49 3kdkA1 MET 439 HB2 -0.29 -0.02 0.00 -0.04 2.15 1.81 3kdkA1 MET 439 HB3 -0.22 -0.06 -0.11 -0.04 2.03 1.60 3kdkA1 MET 439 HG2 -0.86 -0.06 -0.22 -0.04 2.63 1.46 3kdkA1 MET 439 HG3 -0.52 0.25 -0.29 -0.04 2.56 1.96 3kdkA1 MET 439 HE3 -0.33 0.03 -0.12 -0.04 2.10 1.63 3kdkA1 TYR 440 H 0.04 0.60 0.31 -0.55 8.29 8.69 3kdkA1 TYR 440 HA -0.01 0.19 0.98 -0.75 4.56 4.98 3kdkA1 TYR 440 HB2 0.03 0.04 0.14 -0.04 3.06 3.23 3kdkA1 TYR 440 HB3 0.01 0.03 0.06 -0.04 2.98 3.05 3kdkA1 TYR 440 HD2 0.02 0.06 0.06 -0.04 7.15 7.25 3kdkA1 TYR 440 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.74 3kdkA1 PRO 441 HA 0.05 0.11 0.51 -0.51 4.44 4.60 3kdkA1 PRO 441 HB2 0.05 -0.00 -0.04 -0.04 2.28 2.24 3kdkA1 PRO 441 HB3 0.03 -0.02 0.03 -0.04 2.02 2.03 3kdkA1 PRO 441 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 3kdkA1 PRO 441 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 3kdkA1 PRO 441 HD2 0.13 0.09 0.20 -0.04 3.68 4.07 3kdkA1 PRO 441 HD3 0.11 0.20 0.30 -0.04 3.65 4.21 3kdkA1 ILE 442 H 0.06 0.83 0.50 -0.55 8.25 9.09 3kdkA1 ILE 442 HA 0.05 0.16 0.87 -0.75 4.18 4.51 3kdkA1 ILE 442 HB 0.05 -0.04 -0.00 -0.04 1.89 1.86 3kdkA1 ILE 442 HG12 0.06 0.03 -0.08 -0.04 1.49 1.46 3kdkA1 ILE 442 HG13 0.09 -0.01 -0.25 -0.04 1.21 1.00 3kdkA1 ILE 442 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 3kdkA1 ILE 442 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 3kdkA1 GLY 443 H 0.04 0.43 0.41 -0.55 8.43 8.76 3kdkA1 GLY 443 HA2 0.03 0.02 0.38 -0.51 4.01 3.92 3kdkA1 GLY 443 HA3 0.03 0.11 0.50 -0.51 4.01 4.14 3kdkA1 GLN 444 H 0.02 0.27 0.28 -0.55 8.47 8.49 3kdkA1 GLN 444 HA 0.01 0.20 0.97 -0.75 4.36 4.78 3kdkA1 GLN 444 HB2 -0.04 0.05 0.18 -0.04 2.15 2.30 3kdkA1 GLN 444 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.96 3kdkA1 GLN 444 HG2 0.00 0.20 0.02 -0.04 2.40 2.58 3kdkA1 GLN 444 HG3 0.01 -0.05 0.06 -0.04 2.39 2.37 3kdkA1 GLN 444 HE21 -0.19 -0.11 -0.08 -0.04 6.97 6.54 3kdkA1 GLN 444 HE22 0.05 0.08 -0.07 -0.04 7.69 7.71 3kdkA1 MET 445 H -0.04 0.61 0.37 -0.55 8.47 8.86 3kdkA1 MET 445 HA -0.07 0.13 0.75 -0.75 4.52 4.57 3kdkA1 MET 445 HB2 -0.47 0.03 0.08 -0.04 2.15 1.75 3kdkA1 MET 445 HB3 -0.11 0.09 -0.05 -0.04 2.03 1.92 3kdkA1 MET 445 HG2 0.01 -0.00 0.02 -0.04 2.63 2.62 3kdkA1 MET 445 HG3 -0.08 -0.05 0.02 -0.04 2.56 2.41 3kdkA1 MET 445 HE3 -0.31 0.01 -0.05 -0.04 2.10 1.71 3kdkA1 HIS 446 H 0.04 0.22 0.14 -0.55 8.41 8.27 3kdkA1 HIS 446 HA -0.05 0.08 0.33 -0.75 4.63 4.23 3kdkA1 HIS 446 HB2 -0.02 0.09 -0.11 -0.04 3.26 3.18 3kdkA1 HIS 446 HB3 -0.01 0.08 0.15 -0.04 3.20 3.38 3kdkA1 HIS 446 HD2 0.04 -0.02 0.09 -0.04 6.97 7.03 3kdkA1 HIS 446 HE1 0.06 0.03 -0.02 -0.04 7.75 7.77 3kdkA1 GLY 447 H -0.62 -0.03 -0.40 -0.55 8.43 6.83 3kdkA1 GLY 447 HA2 -0.21 -0.04 0.18 -0.51 4.01 3.42 3kdkA1 GLY 447 HA3 -0.05 0.17 0.31 -0.51 4.01 3.94 3kdkA1 THR 448 H -0.15 0.26 -0.09 -0.55 8.28 7.74 3kdkA1 THR 448 HA -0.21 0.21 1.07 -0.75 4.39 4.72 3kdkA1 THR 448 HB -0.46 -0.00 0.02 -0.04 4.32 3.83 3kdkA1 THR 448 HG23 -0.73 -0.02 0.01 -0.04 1.22 0.44 3kdkA1 TYR 449 H -0.08 0.35 0.35 -0.55 8.29 8.35 3kdkA1 TYR 449 HA -0.01 0.38 1.23 -0.75 4.56 5.40 3kdkA1 TYR 449 HB2 -0.07 -0.07 0.10 -0.04 3.06 2.98 3kdkA1 TYR 449 HB3 -0.02 0.04 0.02 -0.04 2.98 2.97 3kdkA1 TYR 449 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 3kdkA1 TYR 449 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 3kdkA1 ILE 450 H 0.12 0.75 0.44 -0.55 8.25 9.01 3kdkA1 ILE 450 HA 0.03 0.15 1.12 -0.75 4.18 4.72 3kdkA1 ILE 450 HB 0.03 0.02 0.14 -0.04 1.89 2.04 3kdkA1 ILE 450 HG12 0.01 0.00 0.01 -0.04 1.49 1.48 3kdkA1 ILE 450 HG13 0.01 -0.07 -0.18 -0.04 1.21 0.93 3kdkA1 ILE 450 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3kdkA1 ILE 450 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 3kdkA1 LEU 451 H 0.04 0.75 0.38 -0.55 8.37 8.99 3kdkA1 LEU 451 HA 0.06 0.30 1.11 -0.75 4.35 5.07 3kdkA1 LEU 451 HB2 0.04 -0.09 0.07 -0.04 1.64 1.62 3kdkA1 LEU 451 HB3 0.05 0.03 0.02 -0.04 1.64 1.71 3kdkA1 LEU 451 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 3kdkA1 LEU 451 HD13 0.03 0.04 0.00 -0.04 0.93 0.96 3kdkA1 LEU 451 HD23 0.02 -0.03 -0.35 -0.04 0.89 0.48 3kdkA1 ALA 452 H 0.12 0.66 0.40 -0.55 8.40 9.03 3kdkA1 ALA 452 HA 0.10 0.13 0.96 -0.75 4.34 4.77 3kdkA1 ALA 452 HB3 0.05 -0.01 -0.13 -0.04 1.41 1.28 3kdkA1 GLN 453 H 0.17 0.72 0.40 -0.55 8.47 9.21 3kdkA1 GLN 453 HA 0.33 0.23 0.82 -0.75 4.36 4.98 3kdkA1 GLN 453 HB2 0.14 0.08 0.15 -0.04 2.15 2.48 3kdkA1 GLN 453 HB3 0.13 -0.02 -0.11 -0.04 2.02 1.98 3kdkA1 GLN 453 HG2 0.09 -0.02 -0.10 -0.04 2.40 2.32 3kdkA1 GLN 453 HG3 0.14 0.04 -0.06 -0.04 2.39 2.47 3kdkA1 GLN 453 HE21 0.05 -0.05 -0.12 -0.04 6.97 6.81 3kdkA1 GLN 453 HE22 0.12 0.05 -0.11 -0.04 7.69 7.71 3kdkA1 ASN 454 H 0.27 0.53 0.36 -0.55 8.53 9.14 3kdkA1 ASN 454 HA 0.29 0.12 0.32 -0.75 4.76 4.73 3kdkA1 ASN 454 HB2 0.20 -0.09 0.24 -0.04 2.88 3.19 3kdkA1 ASN 454 HB3 0.15 0.23 0.23 -0.04 2.79 3.35 3kdkA1 ASN 454 HD21 0.13 -0.03 -0.18 -0.04 7.03 6.91 3kdkA1 ASN 454 HD22 -0.06 0.54 -0.23 -0.04 7.74 7.95 3kdkA1 GLU 455 H 0.16 0.21 0.15 -0.55 8.60 8.58 3kdkA1 GLU 455 HA 0.09 0.09 0.36 -0.75 4.29 4.07 3kdkA1 GLU 455 HB2 0.10 0.00 0.14 -0.04 2.09 2.28 3kdkA1 GLU 455 HB3 0.08 0.03 0.03 -0.04 1.99 2.09 3kdkA1 GLU 455 HG2 0.06 0.02 0.07 -0.04 2.34 2.45 3kdkA1 GLU 455 HG3 0.08 -0.00 0.09 -0.04 2.34 2.46 3kdkA1 ASN 456 H 0.17 0.05 -0.40 -0.55 8.53 7.81 3kdkA1 ASN 456 HA 0.13 0.08 0.54 -0.75 4.76 4.75 3kdkA1 ASN 456 HB2 0.22 0.04 -0.04 -0.04 2.88 3.07 3kdkA1 ASN 456 HB3 0.23 -0.02 0.01 -0.04 2.79 2.96 3kdkA1 ASN 456 HD21 0.08 0.04 -0.03 -0.04 7.03 7.08 3kdkA1 ASN 456 HD22 0.10 -0.02 0.00 -0.04 7.74 7.79 3kdkA1 GLY 457 H 0.16 0.43 -0.10 -0.55 8.43 8.39 3kdkA1 GLY 457 HA2 0.05 0.02 0.27 -0.51 4.01 3.85 3kdkA1 GLY 457 HA3 -0.01 0.16 1.01 -0.51 4.01 4.66 3kdkA1 LEU 458 H -0.12 0.80 0.33 -0.55 8.37 8.83 3kdkA1 LEU 458 HA 0.07 0.27 1.00 -0.75 4.35 4.94 3kdkA1 LEU 458 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 3kdkA1 LEU 458 HB3 0.05 -0.03 0.18 -0.04 1.64 1.80 3kdkA1 LEU 458 HG 0.04 0.00 -0.31 -0.04 1.64 1.33 3kdkA1 LEU 458 HD13 0.08 0.08 0.06 -0.04 0.93 1.10 3kdkA1 LEU 458 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.92 3kdkA1 TYR 459 H 0.20 0.76 0.37 -0.55 8.29 9.08 3kdkA1 TYR 459 HA 0.08 0.26 1.05 -0.75 4.56 5.20 3kdkA1 TYR 459 HB2 0.02 -0.09 -0.01 -0.04 3.06 2.94 3kdkA1 TYR 459 HB3 0.00 0.04 -0.14 -0.04 2.98 2.85 3kdkA1 TYR 459 HD2 0.03 0.01 -0.30 -0.04 7.15 6.85 3kdkA1 TYR 459 HE2 -0.18 -0.05 -0.22 -0.04 6.85 6.36 3kdkA1 ILE 460 H 0.03 0.90 0.38 -0.55 8.25 9.01 3kdkA1 ILE 460 HA 0.04 0.22 1.07 -0.75 4.18 4.76 3kdkA1 ILE 460 HB -0.07 -0.03 0.20 -0.04 1.89 1.94 3kdkA1 ILE 460 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 3kdkA1 ILE 460 HG13 -0.04 -0.05 -0.20 -0.04 1.21 0.88 3kdkA1 ILE 460 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3kdkA1 ILE 460 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.73 3kdkA1 ILE 461 H 0.09 0.57 0.34 -0.55 8.25 8.70 3kdkA1 ILE 461 HA 0.07 0.40 1.21 -0.75 4.18 5.10 3kdkA1 ILE 461 HB 0.04 -0.12 0.08 -0.04 1.89 1.86 3kdkA1 ILE 461 HG12 0.01 0.08 -0.27 -0.04 1.49 1.27 3kdkA1 ILE 461 HG13 0.07 -0.06 -0.55 -0.04 1.21 0.63 3kdkA1 ILE 461 HG23 0.00 0.02 -0.29 -0.04 0.93 0.61 3kdkA1 ILE 461 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.59 3kdkA1 ASP 462 H 0.12 0.59 0.27 -0.55 8.40 8.83 3kdkA1 ASP 462 HA 0.17 0.17 0.83 -0.75 4.63 5.04 3kdkA1 ASP 462 HB2 0.20 0.08 0.17 -0.04 2.71 3.11 3kdkA1 ASP 462 HB3 0.10 0.02 0.32 -0.04 2.70 3.10 3kdkA1 GLN 463 H -0.02 0.59 0.33 -0.55 8.47 8.82 3kdkA1 GLN 463 HA 0.00 0.06 0.19 -0.75 4.36 3.85 3kdkA1 GLN 463 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.08 3kdkA1 GLN 463 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 3kdkA1 GLN 463 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 3kdkA1 GLN 463 HG3 0.01 0.01 -0.25 -0.04 2.39 2.11 3kdkA1 GLN 463 HE21 -0.00 0.07 0.02 -0.04 6.97 7.01 3kdkA1 GLN 463 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 3kdkA1 HIS 464 H 0.07 0.16 -0.03 -0.55 8.41 8.06 3kdkA1 HIS 464 HA -0.01 0.14 0.55 -0.75 4.63 4.55 3kdkA1 HIS 464 HB2 -0.04 0.08 0.13 -0.04 3.26 3.39 3kdkA1 HIS 464 HB3 -0.03 -0.05 0.10 -0.04 3.20 3.17 3kdkA1 HIS 464 HD2 -0.01 -0.04 -0.24 -0.04 6.97 6.63 3kdkA1 HIS 464 HE1 -0.00 0.08 0.00 -0.04 7.75 7.79 3kdkA1 ALA 465 H 0.11 0.10 -0.14 -0.55 8.40 7.92 3kdkA1 ALA 465 HA 0.07 0.03 0.45 -0.75 4.34 4.13 3kdkA1 ALA 465 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 3kdkA1 ALA 466 H 0.01 0.44 -0.28 -0.55 8.40 8.02 3kdkA1 ALA 466 HA -0.02 0.06 0.41 -0.75 4.34 4.03 3kdkA1 ALA 466 HB3 -0.03 0.04 0.03 -0.04 1.41 1.40 3kdkA1 GLN 467 H -0.07 0.56 -0.06 -0.55 8.47 8.35 3kdkA1 GLN 467 HA -0.05 -0.03 0.43 -0.75 4.36 3.96 3kdkA1 GLN 467 HB2 -0.18 0.11 0.22 -0.04 2.15 2.25 3kdkA1 GLN 467 HB3 -0.09 -0.00 0.08 -0.04 2.02 1.97 3kdkA1 GLN 467 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.29 3kdkA1 GLN 467 HG3 -0.04 0.11 0.13 -0.04 2.39 2.54 3kdkA1 GLN 467 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3kdkA1 GLN 467 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.54 3kdkA1 GLU 468 H -0.13 0.47 -0.26 -0.55 8.60 8.14 3kdkA1 GLU 468 HA 0.00 0.12 0.44 -0.75 4.29 4.10 3kdkA1 GLU 468 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 3kdkA1 GLU 468 HB3 0.08 -0.09 -0.03 -0.04 1.99 1.91 3kdkA1 GLU 468 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 3kdkA1 GLU 468 HG3 -0.29 0.18 0.01 -0.04 2.34 2.20 3kdkA1 ARG 469 H 0.00 0.51 -0.05 -0.55 8.46 8.37 3kdkA1 ARG 469 HA 0.04 -0.03 0.46 -0.75 4.34 4.06 3kdkA1 ARG 469 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 3kdkA1 ARG 469 HB3 -0.01 0.13 0.19 -0.04 1.80 2.08 3kdkA1 ARG 469 HG2 -0.01 0.05 -0.12 -0.04 1.67 1.55 3kdkA1 ARG 469 HG3 0.01 0.01 -0.36 -0.04 1.67 1.29 3kdkA1 ARG 469 HD2 0.03 -0.21 -0.06 -0.04 3.22 2.94 3kdkA1 ARG 469 HD3 0.09 -0.08 0.07 -0.04 3.22 3.26 3kdkA1 ILE 470 H 0.00 0.57 -0.12 -0.55 8.25 8.15 3kdkA1 ILE 470 HA 0.01 0.02 0.34 -0.75 4.18 3.80 3kdkA1 ILE 470 HB -0.03 0.08 0.16 -0.04 1.89 2.06 3kdkA1 ILE 470 HG12 -0.03 0.02 -0.26 -0.04 1.49 1.17 3kdkA1 ILE 470 HG13 -0.03 0.17 0.02 -0.04 1.21 1.33 3kdkA1 ILE 470 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.69 3kdkA1 ILE 470 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.70 3kdkA1 LYS 471 H 0.03 0.67 0.01 -0.55 8.42 8.57 3kdkA1 LYS 471 HA -0.05 -0.05 0.36 -0.75 4.32 3.82 3kdkA1 LYS 471 HB2 0.10 0.20 0.28 -0.04 1.87 2.41 3kdkA1 LYS 471 HB3 0.32 -0.06 0.08 -0.04 1.79 2.09 3kdkA1 LYS 471 HG2 -0.02 -0.09 0.08 -0.04 1.46 1.39 3kdkA1 LYS 471 HG3 -0.02 -0.02 0.12 -0.04 1.46 1.50 3kdkA1 LYS 471 HD2 0.04 0.13 0.08 -0.04 1.69 1.90 3kdkA1 LYS 471 HD3 0.18 0.03 0.10 -0.04 1.68 1.95 3kdkA1 LYS 471 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 3kdkA1 LYS 471 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 3kdkA1 TYR 472 H 0.21 0.72 -0.23 -0.55 8.29 8.44 3kdkA1 TYR 472 HA 0.14 0.05 0.33 -0.75 4.56 4.32 3kdkA1 TYR 472 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 3kdkA1 TYR 472 HB3 0.01 0.14 0.21 -0.04 2.98 3.31 3kdkA1 TYR 472 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.97 3kdkA1 TYR 472 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 3kdkA1 GLU 473 H 0.14 0.58 -0.03 -0.55 8.60 8.75 3kdkA1 GLU 473 HA -0.23 0.00 0.45 -0.75 4.29 3.76 3kdkA1 GLU 473 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 3kdkA1 GLU 473 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.97 3kdkA1 GLU 473 HG2 0.35 -0.06 0.06 -0.04 2.34 2.64 3kdkA1 GLU 473 HG3 0.14 0.36 0.14 -0.04 2.34 2.94 3kdkA1 TYR 474 H 0.02 0.52 -0.14 -0.55 8.29 8.15 3kdkA1 TYR 474 HA -0.24 -0.00 0.48 -0.75 4.56 4.04 3kdkA1 TYR 474 HB2 -0.25 -0.01 0.08 -0.04 3.06 2.85 3kdkA1 TYR 474 HB3 -0.42 0.17 0.21 -0.04 2.98 2.90 3kdkA1 TYR 474 HD2 -1.06 0.04 -0.12 -0.04 7.15 5.97 3kdkA1 TYR 474 HE2 -0.36 0.02 -0.02 -0.04 6.85 6.45 3kdkA1 PHE 475 H 0.03 0.72 0.01 -0.55 8.34 8.55 3kdkA1 PHE 475 HA -0.25 0.00 0.57 -0.75 4.62 4.20 3kdkA1 PHE 475 HB2 -0.02 0.15 0.15 -0.04 3.15 3.39 3kdkA1 PHE 475 HB3 0.02 -0.04 0.09 -0.04 3.06 3.09 3kdkA1 PHE 475 HD2 0.19 0.03 -0.05 -0.04 7.28 7.40 3kdkA1 PHE 475 HE2 0.25 0.14 0.03 -0.04 7.38 7.76 3kdkA1 PHE 475 HZ 0.06 -0.07 -0.00 -0.04 7.32 7.27 3kdkA1 ARG 476 H -0.26 0.57 -0.14 -0.55 8.46 8.08 3kdkA1 ARG 476 HA -0.19 0.04 0.52 -0.75 4.34 3.95 3kdkA1 ARG 476 HB2 -0.91 0.06 0.12 -0.04 1.90 1.13 3kdkA1 ARG 476 HB3 -0.40 0.03 0.13 -0.04 1.80 1.51 3kdkA1 ARG 476 HG2 -0.19 -0.06 -0.01 -0.04 1.67 1.37 3kdkA1 ARG 476 HG3 -0.15 -0.01 -0.07 -0.04 1.67 1.40 3kdkA1 ARG 476 HD2 -0.13 0.05 0.09 -0.04 3.22 3.18 3kdkA1 ARG 476 HD3 -0.14 -0.02 0.01 -0.04 3.22 3.03 3kdkA1 GLU 477 H -0.28 0.41 -0.37 -0.55 8.60 7.81 3kdkA1 GLU 477 HA -0.18 0.06 0.62 -0.75 4.29 4.03 3kdkA1 GLU 477 HB2 -0.21 0.02 0.12 -0.04 2.09 1.98 3kdkA1 GLU 477 HB3 -0.39 0.19 0.22 -0.04 1.99 1.96 3kdkA1 GLU 477 HG2 -0.30 -0.02 -0.22 -0.04 2.34 1.75 3kdkA1 GLU 477 HG3 -0.18 -0.05 -0.01 -0.04 2.34 2.06 3kdkA1 LYS 478 H -0.54 0.43 0.01 -0.55 8.42 7.76 3kdkA1 LYS 478 HA -0.56 -0.02 0.37 -0.75 4.32 3.35 3kdkA1 LYS 478 HB2 -1.12 0.09 0.17 -0.04 1.87 0.97 3kdkA1 LYS 478 HB3 -2.62 -0.06 0.00 -0.04 1.79 -0.92 3kdkA1 LYS 478 HG2 -1.11 0.25 0.15 -0.04 1.46 0.72 3kdkA1 LYS 478 HG3 -1.22 -0.01 0.03 -0.04 1.46 0.21 3kdkA1 LYS 478 HD2 -1.15 -0.06 0.03 -0.04 1.69 0.46 3kdkA1 LYS 478 HD3 -0.67 -0.02 0.00 -0.04 1.68 0.95 3kdkA1 LYS 478 HE2 -0.74 0.03 0.01 -0.04 2.99 2.25 3kdkA1 LYS 478 HE3 -0.66 0.01 0.00 -0.04 2.99 2.30 3kdkA1 VAL 479 H -0.20 0.54 -0.14 -0.55 8.24 7.89 3kdkA1 VAL 479 HA 0.31 0.13 0.41 -0.75 4.13 4.22 3kdkA1 VAL 479 HB 0.25 -0.02 0.09 -0.04 2.12 2.40 3kdkA1 VAL 479 HG13 -0.03 0.13 0.06 -0.04 0.97 1.09 3kdkA1 VAL 479 HG23 0.11 0.00 0.01 -0.04 0.95 1.03 3kdkA1 GLY 480 H -0.10 0.22 -0.69 -0.55 8.43 7.31 3kdkA1 GLY 480 HA2 -0.01 0.02 0.60 -0.51 4.01 4.11 3kdkA1 GLY 480 HA3 -0.05 -0.01 0.28 -0.51 4.01 3.72 3kdkA1 GLU 481 H -0.04 0.42 -0.41 -0.55 8.60 8.02 3kdkA1 GLU 481 HA -0.02 -0.03 0.44 -0.75 4.29 3.93 3kdkA1 GLU 481 HB2 0.05 0.13 -0.01 -0.04 2.09 2.22 3kdkA1 GLU 481 HB3 0.00 -0.21 0.03 -0.04 1.99 1.77 3kdkA1 GLU 481 HG2 -0.19 0.25 0.18 -0.04 2.34 2.53 3kdkA1 GLU 481 HG3 -0.22 -0.11 0.06 -0.04 2.34 2.02 3kdkA1 VAL 482 H 0.03 -0.00 0.13 -0.55 8.24 7.85 3kdkA1 VAL 482 HA 0.05 0.24 0.62 -0.75 4.13 4.28 3kdkA1 VAL 482 HB 0.03 -0.02 0.03 -0.04 2.12 2.13 3kdkA1 VAL 482 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3kdkA1 VAL 482 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 3kdkA1 GLU 483 H 0.06 0.04 -0.00 -0.55 8.60 8.15 3kdkA1 GLU 483 HA 0.10 0.29 0.88 -0.75 4.29 4.81 3kdkA1 GLU 483 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 3kdkA1 GLU 483 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 3kdkA1 GLU 483 HG2 0.05 0.10 -0.05 -0.04 2.34 2.40 3kdkA1 GLU 483 HG3 0.04 -0.08 -0.40 -0.04 2.34 1.87 3kdkA1 PRO 484 HA 0.28 0.06 0.57 -0.51 4.44 4.83 3kdkA1 PRO 484 HB2 0.19 -0.02 -0.17 -0.04 2.28 2.24 3kdkA1 PRO 484 HB3 0.78 0.05 -0.01 -0.04 2.02 2.80 3kdkA1 PRO 484 HG2 0.28 0.07 -0.07 -0.04 2.03 2.27 3kdkA1 PRO 484 HG3 0.34 0.19 -0.18 -0.04 2.03 2.33 3kdkA1 PRO 484 HD2 0.16 0.04 0.09 -0.04 3.68 3.94 3kdkA1 PRO 484 HD3 0.17 0.32 -0.11 -0.04 3.65 3.98 3kdkA1 GLU 485 H 0.21 0.11 0.15 -0.55 8.60 8.52 3kdkA1 GLU 485 HA 0.03 0.07 0.59 -0.75 4.29 4.23 3kdkA1 GLU 485 HB2 0.12 -0.08 0.18 -0.04 2.09 2.28 3kdkA1 GLU 485 HB3 0.03 0.07 0.02 -0.04 1.99 2.08 3kdkA1 GLU 485 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 3kdkA1 GLU 485 HG3 0.10 0.01 0.08 -0.04 2.34 2.48 3kdkA1 VAL 486 H -0.07 0.13 0.18 -0.55 8.24 7.94 3kdkA1 VAL 486 HA -0.22 0.14 0.48 -0.75 4.13 3.78 3kdkA1 VAL 486 HB -0.20 -0.04 -0.02 -0.04 2.12 1.82 3kdkA1 VAL 486 HG13 -0.44 -0.01 -0.19 -0.04 0.97 0.28 3kdkA1 VAL 486 HG23 -0.20 0.05 -0.09 -0.04 0.95 0.67 3kdkA1 GLN 487 H -0.34 0.49 0.15 -0.55 8.47 8.23 3kdkA1 GLN 487 HA -0.16 0.10 0.95 -0.75 4.36 4.49 3kdkA1 GLN 487 HB2 -0.19 0.03 -0.07 -0.04 2.15 1.88 3kdkA1 GLN 487 HB3 -0.34 0.02 0.02 -0.04 2.02 1.67 3kdkA1 GLN 487 HG2 -0.09 0.00 0.07 -0.04 2.40 2.33 3kdkA1 GLN 487 HG3 -0.06 -0.03 -0.04 -0.04 2.39 2.21 3kdkA1 GLN 487 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 3kdkA1 GLN 487 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 3kdkA1 GLU 488 H -0.15 0.10 0.07 -0.55 8.60 8.07 3kdkA1 GLU 488 HA -0.18 0.07 0.39 -0.75 4.29 3.82 3kdkA1 GLU 488 HB2 -0.10 -0.05 0.02 -0.04 2.09 1.92 3kdkA1 GLU 488 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.87 3kdkA1 GLU 488 HG2 -0.06 0.16 -0.27 -0.04 2.34 2.13 3kdkA1 GLU 488 HG3 -0.07 -0.05 0.02 -0.04 2.34 2.21 3kdkA1 MET 489 H -0.09 0.53 0.29 -0.55 8.47 8.65 3kdkA1 MET 489 HA -0.05 0.09 0.85 -0.75 4.52 4.65 3kdkA1 MET 489 HB2 -0.01 0.22 0.10 -0.04 2.15 2.41 3kdkA1 MET 489 HB3 0.01 -0.07 -0.20 -0.04 2.03 1.73 3kdkA1 MET 489 HG2 0.09 -0.10 -0.03 -0.04 2.63 2.55 3kdkA1 MET 489 HG3 -0.11 0.09 -0.15 -0.04 2.56 2.35 3kdkA1 MET 489 HE3 0.17 0.04 -0.28 -0.04 2.10 1.99 3kdkA1 ILE 490 H -0.01 0.12 0.11 -0.55 8.25 7.92 3kdkA1 ILE 490 HA -0.02 0.05 0.39 -0.75 4.18 3.85 3kdkA1 ILE 490 HB -0.00 -0.05 0.13 -0.04 1.89 1.92 3kdkA1 ILE 490 HG12 -0.01 -0.00 0.12 -0.04 1.49 1.57 3kdkA1 ILE 490 HG13 -0.00 -0.00 0.06 -0.04 1.21 1.22 3kdkA1 ILE 490 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 3kdkA1 ILE 490 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 3kdkA1 VAL 491 H -0.00 0.07 -0.12 -0.55 8.24 7.64 3kdkA1 VAL 491 HA -0.02 0.23 0.92 -0.75 4.13 4.50 3kdkA1 VAL 491 HB -0.01 -0.07 0.16 -0.04 2.12 2.16 3kdkA1 VAL 491 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.92 3kdkA1 VAL 491 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.77 3kdkA1 PRO 492 HA 0.02 0.25 0.45 -0.51 4.44 4.65 3kdkA1 PRO 492 HB2 -0.04 -0.03 -0.12 -0.04 2.28 2.05 3kdkA1 PRO 492 HB3 0.02 -0.06 -0.16 -0.04 2.02 1.77 3kdkA1 PRO 492 HG2 -0.04 -0.02 0.02 -0.04 2.03 1.95 3kdkA1 PRO 492 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 3kdkA1 PRO 492 HD2 -0.04 0.04 0.15 -0.04 3.68 3.79 3kdkA1 PRO 492 HD3 -0.02 0.38 -0.09 -0.04 3.65 3.87 3kdkA1 LEU 493 H 0.06 0.22 0.26 -0.55 8.37 8.36 3kdkA1 LEU 493 HA -0.13 0.20 0.90 -0.75 4.35 4.57 3kdkA1 LEU 493 HB2 0.20 -0.05 0.12 -0.04 1.64 1.87 3kdkA1 LEU 493 HB3 -0.30 0.03 -0.01 -0.04 1.64 1.31 3kdkA1 LEU 493 HG 0.06 0.08 -0.10 -0.04 1.64 1.64 3kdkA1 LEU 493 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.06 3kdkA1 LEU 493 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3kdkA1 THR 494 H -0.42 0.20 0.19 -0.55 8.28 7.70 3kdkA1 THR 494 HA -0.18 0.39 1.12 -0.75 4.39 4.97 3kdkA1 THR 494 HB -0.27 -0.03 0.06 -0.04 4.32 4.04 3kdkA1 THR 494 HG23 -0.31 -0.01 -0.08 -0.04 1.22 0.78 3kdkA1 PHE 495 H -0.12 0.52 0.27 -0.55 8.34 8.45 3kdkA1 PHE 495 HA -0.33 0.12 0.88 -0.75 4.62 4.53 3kdkA1 PHE 495 HB2 0.09 -0.03 0.00 -0.04 3.15 3.17 3kdkA1 PHE 495 HB3 -0.24 0.03 -0.08 -0.04 3.06 2.73 3kdkA1 PHE 495 HD2 0.04 0.01 -0.19 -0.04 7.28 7.10 3kdkA1 PHE 495 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.24 3kdkA1 PHE 495 HZ 0.05 -0.01 -0.11 -0.04 7.32 7.20 3kdkA1 HIS 496 H -0.33 0.18 0.16 -0.55 8.41 7.87 3kdkA1 HIS 496 HA -0.11 0.24 1.00 -0.75 4.63 5.01 3kdkA1 HIS 496 HB2 -0.09 -0.01 0.05 -0.04 3.26 3.16 3kdkA1 HIS 496 HB3 -0.04 0.05 0.07 -0.04 3.20 3.23 3kdkA1 HIS 496 HD2 -0.08 0.02 -0.03 -0.04 6.97 6.84 3kdkA1 HIS 496 HE1 -0.03 -0.00 -0.08 -0.04 7.75 7.59 3kdkA1 TYR 497 H 0.16 0.40 0.27 -0.55 8.29 8.57 3kdkA1 TYR 497 HA 0.11 0.14 0.82 -0.75 4.56 4.89 3kdkA1 TYR 497 HB2 0.14 0.08 -0.03 -0.04 3.06 3.21 3kdkA1 TYR 497 HB3 0.08 -0.24 0.13 -0.04 2.98 2.91 3kdkA1 TYR 497 HD2 0.16 0.02 -0.10 -0.04 7.15 7.19 3kdkA1 TYR 497 HE2 0.05 0.01 -0.14 -0.04 6.85 6.72 3kdkA1 SER 498 H 0.22 0.06 0.19 -0.55 8.46 8.38 3kdkA1 SER 498 HA 0.10 0.27 0.74 -0.75 4.49 4.85 3kdkA1 SER 498 HB2 0.07 0.13 0.15 -0.04 3.95 4.27 3kdkA1 SER 498 HB3 0.10 0.06 0.19 -0.04 3.93 4.23 3kdkA1 THR 499 H 0.06 0.21 0.17 -0.55 8.28 8.17 3kdkA1 THR 499 HA 0.06 0.14 0.35 -0.75 4.39 4.18 3kdkA1 THR 499 HB 0.04 0.01 0.14 -0.04 4.32 4.47 3kdkA1 THR 499 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 3kdkA1 ASN 500 H 0.04 -0.03 -0.29 -0.55 8.53 7.71 3kdkA1 ASN 500 HA 0.01 0.22 0.66 -0.75 4.76 4.90 3kdkA1 ASN 500 HB2 0.02 -0.03 0.09 -0.04 2.88 2.92 3kdkA1 ASN 500 HB3 0.01 0.11 0.04 -0.04 2.79 2.91 3kdkA1 ASN 500 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 3kdkA1 ASN 500 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 3kdkA1 GLU 501 H 0.03 0.01 0.01 -0.55 8.60 8.11 3kdkA1 GLU 501 HA -0.06 0.15 0.45 -0.75 4.29 4.07 3kdkA1 GLU 501 HB2 -0.23 0.10 -0.02 -0.04 2.09 1.90 3kdkA1 GLU 501 HB3 -0.05 0.12 0.13 -0.04 1.99 2.15 3kdkA1 GLU 501 HG2 0.08 -0.14 0.17 -0.04 2.34 2.41 3kdkA1 GLU 501 HG3 0.23 0.01 0.19 -0.04 2.34 2.73 3kdkA1 ALA 502 H 0.08 0.47 -0.16 -0.55 8.40 8.24 3kdkA1 ALA 502 HA 0.08 0.06 0.32 -0.75 4.34 4.05 3kdkA1 ALA 502 HB3 0.20 0.02 -0.01 -0.04 1.41 1.57 3kdkA1 LEU 503 H 0.01 0.11 -0.83 -0.55 8.37 7.11 3kdkA1 LEU 503 HA 0.00 0.05 0.48 -0.75 4.35 4.12 3kdkA1 LEU 503 HB2 0.01 0.31 0.25 -0.04 1.64 2.17 3kdkA1 LEU 503 HB3 -0.02 0.09 0.18 -0.04 1.64 1.85 3kdkA1 LEU 503 HG -0.02 -0.03 0.01 -0.04 1.64 1.55 3kdkA1 LEU 503 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 3kdkA1 LEU 503 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3kdkA1 ILE 504 H -0.05 0.51 0.07 -0.55 8.25 8.23 3kdkA1 ILE 504 HA -0.18 0.04 0.44 -0.75 4.18 3.72 3kdkA1 ILE 504 HB -0.06 -0.01 0.12 -0.04 1.89 1.91 3kdkA1 ILE 504 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 3kdkA1 ILE 504 HG13 -0.04 0.26 0.12 -0.04 1.21 1.51 3kdkA1 ILE 504 HG23 0.05 0.00 -0.00 -0.04 0.93 0.94 3kdkA1 ILE 504 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3kdkA1 ILE 505 H -0.12 0.75 -0.05 -0.55 8.25 8.27 3kdkA1 ILE 505 HA -0.11 0.01 0.28 -0.75 4.18 3.60 3kdkA1 ILE 505 HB -0.20 0.02 -0.00 -0.04 1.89 1.66 3kdkA1 ILE 505 HG12 -0.29 -0.02 -0.03 -0.04 1.49 1.11 3kdkA1 ILE 505 HG13 -0.26 0.16 0.05 -0.04 1.21 1.12 3kdkA1 ILE 505 HG23 -0.42 -0.01 -0.21 -0.04 0.93 0.26 3kdkA1 ILE 505 HD13 -0.81 -0.04 -0.20 -0.04 0.88 -0.20 3kdkA1 GLU 506 H -0.06 0.33 -0.57 -0.55 8.60 7.75 3kdkA1 GLU 506 HA -0.01 0.06 0.44 -0.75 4.29 4.02 3kdkA1 GLU 506 HB2 0.10 0.07 0.09 -0.04 2.09 2.31 3kdkA1 GLU 506 HB3 0.01 0.10 0.07 -0.04 1.99 2.12 3kdkA1 GLU 506 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3kdkA1 GLU 506 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 3kdkA1 GLN 507 H -0.19 0.41 -0.34 -0.55 8.47 7.81 3kdkA1 GLN 507 HA -0.10 0.08 0.71 -0.75 4.36 4.29 3kdkA1 GLN 507 HB2 -0.18 0.01 0.12 -0.04 2.15 2.06 3kdkA1 GLN 507 HB3 -0.52 0.19 0.23 -0.04 2.02 1.88 3kdkA1 GLN 507 HG2 -0.23 -0.04 -0.24 -0.04 2.40 1.84 3kdkA1 GLN 507 HG3 -0.11 -0.04 0.07 -0.04 2.39 2.27 3kdkA1 GLN 507 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3kdkA1 GLN 507 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 3kdkA1 HIS 508 H -0.27 0.47 -0.06 -0.55 8.41 8.01 3kdkA1 HIS 508 HA -0.04 0.08 0.66 -0.75 4.63 4.57 3kdkA1 HIS 508 HB2 -0.08 0.10 0.14 -0.04 3.26 3.39 3kdkA1 HIS 508 HB3 -0.06 -0.13 0.21 -0.04 3.20 3.17 3kdkA1 HIS 508 HD2 -0.03 -0.04 -0.07 -0.04 6.97 6.78 3kdkA1 HIS 508 HE1 -0.04 0.28 0.08 -0.04 7.75 8.02 3kdkA1 LYS 509 H -0.02 0.41 -0.75 -0.55 8.42 7.51 3kdkA1 LYS 509 HA -0.04 0.14 0.45 -0.75 4.32 4.11 3kdkA1 LYS 509 HB2 -0.01 0.21 0.02 -0.04 1.87 2.05 3kdkA1 LYS 509 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 3kdkA1 LYS 509 HG2 -0.02 -0.05 0.13 -0.04 1.46 1.48 3kdkA1 LYS 509 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 3kdkA1 LYS 509 HD2 0.05 0.02 0.07 -0.04 1.69 1.78 3kdkA1 LYS 509 HD3 0.03 -0.04 0.07 -0.04 1.68 1.70 3kdkA1 LYS 509 HE2 0.08 -0.08 0.11 -0.04 2.99 3.05 3kdkA1 LYS 509 HE3 0.08 0.07 0.14 -0.04 2.99 3.23 3kdkA1 GLN 510 H 0.01 -0.00 -0.40 -0.55 8.47 7.53 3kdkA1 GLN 510 HA -0.03 0.27 0.93 -0.75 4.36 4.77 3kdkA1 GLN 510 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 3kdkA1 GLN 510 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 3kdkA1 GLN 510 HG2 0.00 0.05 -0.03 -0.04 2.40 2.37 3kdkA1 GLN 510 HG3 -0.00 -0.08 -0.37 -0.04 2.39 1.90 3kdkA1 GLN 510 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 3kdkA1 GLN 510 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3kdkA1 GLU 511 H 0.00 0.06 -0.07 -0.55 8.60 8.05 3kdkA1 GLU 511 HA -0.03 0.16 0.68 -0.75 4.29 4.35 3kdkA1 GLU 511 HB2 -0.06 0.12 -0.00 -0.04 2.09 2.11 3kdkA1 GLU 511 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.94 3kdkA1 GLU 511 HG2 0.03 -0.15 0.04 -0.04 2.34 2.22 3kdkA1 GLU 511 HG3 0.11 -0.04 0.19 -0.04 2.34 2.57 3kdkA1 LEU 512 H -0.04 0.60 0.18 -0.55 8.37 8.57 3kdkA1 LEU 512 HA -0.08 0.09 0.63 -0.75 4.35 4.23 3kdkA1 LEU 512 HB2 -0.09 0.11 0.12 -0.04 1.64 1.74 3kdkA1 LEU 512 HB3 -0.13 0.07 0.02 -0.04 1.64 1.57 3kdkA1 LEU 512 HG -0.07 -0.05 -0.03 -0.04 1.64 1.45 3kdkA1 LEU 512 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 3kdkA1 LEU 512 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.63 3kdkA1 GLU 513 H -0.10 -0.11 -0.73 -0.55 8.60 7.10 3kdkA1 GLU 513 HA -0.46 0.15 0.29 -0.75 4.29 3.52 3kdkA1 GLU 513 HB2 -0.08 -0.28 -0.03 -0.04 2.09 1.66 3kdkA1 GLU 513 HB3 -0.08 0.09 -0.03 -0.04 1.99 1.92 3kdkA1 GLU 513 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.14 3kdkA1 GLU 513 HG3 -0.08 0.26 0.15 -0.04 2.34 2.63 3kdkA1 SER 514 H -0.06 0.33 -0.17 -0.55 8.46 8.00 3kdkA1 SER 514 HA 0.01 0.12 0.36 -0.75 4.49 4.23 3kdkA1 SER 514 HB2 0.03 0.19 0.07 -0.04 3.95 4.21 3kdkA1 SER 514 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 3kdkA1 VAL 515 H -0.04 0.13 -0.57 -0.55 8.24 7.20 3kdkA1 VAL 515 HA 0.10 0.12 0.46 -0.75 4.13 4.05 3kdkA1 VAL 515 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 3kdkA1 VAL 515 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 3kdkA1 VAL 515 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3kdkA1 GLY 516 H -0.14 0.38 -0.65 -0.55 8.43 7.47 3kdkA1 GLY 516 HA2 -0.08 0.02 0.19 -0.51 4.01 3.63 3kdkA1 GLY 516 HA3 0.17 0.11 0.68 -0.51 4.01 4.45 3kdkA1 VAL 517 H -0.16 0.41 -0.06 -0.55 8.24 7.88 3kdkA1 VAL 517 HA 0.01 0.09 0.73 -0.75 4.13 4.20 3kdkA1 VAL 517 HB -0.11 -0.04 0.08 -0.04 2.12 2.00 3kdkA1 VAL 517 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 3kdkA1 VAL 517 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 3kdkA1 PHE 518 H 0.24 0.26 0.10 -0.55 8.34 8.39 3kdkA1 PHE 518 HA -0.00 0.17 0.78 -0.75 4.62 4.81 3kdkA1 PHE 518 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 3kdkA1 PHE 518 HB3 0.00 -0.04 -0.03 -0.04 3.06 2.96 3kdkA1 PHE 518 HD2 -0.05 0.07 -0.07 -0.04 7.28 7.18 3kdkA1 PHE 518 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 3kdkA1 PHE 518 HZ -0.04 0.04 -0.11 -0.04 7.32 7.17 3kdkA1 LEU 519 H 0.03 0.25 0.01 -0.55 8.37 8.12 3kdkA1 LEU 519 HA 0.19 0.19 0.74 -0.75 4.35 4.72 3kdkA1 LEU 519 HB2 -0.15 0.02 0.03 -0.04 1.64 1.50 3kdkA1 LEU 519 HB3 -0.22 -0.02 -0.16 -0.04 1.64 1.20 3kdkA1 LEU 519 HG -0.06 -0.03 -0.41 -0.04 1.64 1.10 3kdkA1 LEU 519 HD13 -0.20 0.03 -0.14 -0.04 0.93 0.59 3kdkA1 LEU 519 HD23 -0.28 -0.01 -0.19 -0.04 0.89 0.37 3kdkA1 GLU 520 H 0.28 0.62 0.33 -0.55 8.60 9.28 3kdkA1 GLU 520 HA 0.04 0.14 0.86 -0.75 4.29 4.58 3kdkA1 GLU 520 HB2 0.25 -0.05 0.21 -0.04 2.09 2.46 3kdkA1 GLU 520 HB3 -0.30 0.03 0.03 -0.04 1.99 1.71 3kdkA1 GLU 520 HG2 0.05 0.03 -0.07 -0.04 2.34 2.32 3kdkA1 GLU 520 HG3 0.15 0.06 -0.07 -0.04 2.34 2.45 3kdkA1 SER 521 H -0.15 0.19 0.17 -0.55 8.46 8.12 3kdkA1 SER 521 HA -0.48 0.33 1.00 -0.75 4.49 4.59 3kdkA1 SER 521 HB2 -0.51 0.03 0.02 -0.04 3.95 3.45 3kdkA1 SER 521 HB3 -0.74 -0.02 -0.03 -0.04 3.93 3.11 3kdkA1 PHE 522 H 0.05 0.28 0.23 -0.55 8.34 8.34 3kdkA1 PHE 522 HA -0.04 0.21 0.97 -0.75 4.62 5.01 3kdkA1 PHE 522 HB2 -0.03 -0.08 0.04 -0.04 3.15 3.05 3kdkA1 PHE 522 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 3kdkA1 PHE 522 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 3kdkA1 PHE 522 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 3kdkA1 PHE 522 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 3kdkA1 GLY 523 H 0.10 0.03 0.09 -0.55 8.43 8.10 3kdkA1 GLY 523 HA2 0.04 0.23 0.80 -0.51 4.01 4.57 3kdkA1 GLY 523 HA3 0.05 0.00 0.35 -0.51 4.01 3.90 3kdkA1 SER 524 H 0.02 0.14 0.12 -0.55 8.46 8.19 3kdkA1 SER 524 HA 0.00 0.11 0.62 -0.75 4.49 4.47 3kdkA1 SER 524 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 3kdkA1 SER 524 HB3 0.02 -0.02 0.17 -0.04 3.93 4.06 3kdkA1 ASN 525 H 0.00 0.21 0.15 -0.55 8.53 8.34 3kdkA1 ASN 525 HA 0.13 0.05 0.26 -0.75 4.76 4.44 3kdkA1 ASN 525 HB2 0.12 0.18 -0.19 -0.04 2.88 2.94 3kdkA1 ASN 525 HB3 0.22 -0.06 0.07 -0.04 2.79 2.98 3kdkA1 ASN 525 HD21 0.07 -0.05 -0.20 -0.04 7.03 6.81 3kdkA1 ASN 525 HD22 0.10 0.04 -0.37 -0.04 7.74 7.47 3kdkA1 SER 526 H -0.08 0.16 -0.64 -0.55 8.46 7.35 3kdkA1 SER 526 HA 0.15 0.33 1.04 -0.75 4.49 5.26 3kdkA1 SER 526 HB2 0.17 0.10 -0.12 -0.04 3.95 4.06 3kdkA1 SER 526 HB3 0.07 -0.27 -0.07 -0.04 3.93 3.62 3kdkA1 TYR 527 H 0.24 0.49 0.29 -0.55 8.29 8.76 3kdkA1 TYR 527 HA 0.24 0.36 1.14 -0.75 4.56 5.54 3kdkA1 TYR 527 HB2 0.28 -0.02 -0.06 -0.04 3.06 3.22 3kdkA1 TYR 527 HB3 0.20 0.00 -0.13 -0.04 2.98 3.01 3kdkA1 TYR 527 HD2 0.19 0.01 -0.63 -0.04 7.15 6.68 3kdkA1 TYR 527 HE2 0.09 0.01 -0.22 -0.04 6.85 6.69 3kdkA1 ILE 528 H 0.48 0.64 0.40 -0.55 8.25 9.23 3kdkA1 ILE 528 HA 0.16 0.57 1.13 -0.75 4.18 5.29 3kdkA1 ILE 528 HB 0.57 -0.03 0.11 -0.04 1.89 2.50 3kdkA1 ILE 528 HG12 -0.08 0.07 -0.09 -0.04 1.49 1.35 3kdkA1 ILE 528 HG13 -0.00 -0.10 -0.28 -0.04 1.21 0.79 3kdkA1 ILE 528 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 3kdkA1 ILE 528 HD13 -0.79 -0.01 -0.09 -0.04 0.88 -0.05 3kdkA1 VAL 529 H 0.17 0.38 0.27 -0.55 8.24 8.50 3kdkA1 VAL 529 HA 0.20 0.32 1.13 -0.75 4.13 5.02 3kdkA1 VAL 529 HB 0.27 -0.11 0.18 -0.04 2.12 2.42 3kdkA1 VAL 529 HG13 0.19 0.02 -0.05 -0.04 0.97 1.09 3kdkA1 VAL 529 HG23 0.30 0.04 -0.23 -0.04 0.95 1.03 3kdkA1 ARG 530 H 0.11 0.21 0.08 -0.55 8.46 8.30 3kdkA1 ARG 530 HA 0.02 0.07 0.63 -0.75 4.34 4.30 3kdkA1 ARG 530 HB2 0.00 -0.01 0.16 -0.04 1.90 2.02 3kdkA1 ARG 530 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.72 3kdkA1 ARG 530 HG2 0.02 0.04 0.04 -0.04 1.67 1.73 3kdkA1 ARG 530 HG3 0.10 -0.03 -0.00 -0.04 1.67 1.70 3kdkA1 ARG 530 HD2 0.07 0.01 -0.00 -0.04 3.22 3.25 3kdkA1 ARG 530 HD3 0.08 0.01 0.00 -0.04 3.22 3.28 3kdkA1 CYS 531 H -0.03 0.10 0.05 -0.55 8.50 8.07 3kdkA1 CYS 531 HA -0.27 0.39 0.77 -0.75 4.58 4.71 3kdkA1 CYS 531 HB2 -0.38 -0.06 -0.14 -0.04 2.97 2.35 3kdkA1 CYS 531 HB3 -0.23 -0.06 -0.28 -0.04 2.97 2.37 3kdkA1 HIS 532 H -0.47 0.22 0.19 -0.55 8.41 7.80 3kdkA1 HIS 532 HA -0.24 0.18 0.41 -0.75 4.63 4.22 3kdkA1 HIS 532 HB2 -0.95 0.08 0.13 -0.04 3.26 2.48 3kdkA1 HIS 532 HB3 -0.20 0.13 0.06 -0.04 3.20 3.15 3kdkA1 HIS 532 HD2 -0.33 0.42 -0.43 -0.04 6.97 6.59 3kdkA1 HIS 532 HE1 0.00 -0.10 -0.12 -0.04 7.75 7.49 3kdkA1 PRO 533 HA -0.39 0.22 0.40 -0.51 4.44 4.17 3kdkA1 PRO 533 HB2 -1.65 -0.03 -0.07 -0.04 2.28 0.49 3kdkA1 PRO 533 HB3 -1.49 0.01 0.01 -0.04 2.02 0.51 3kdkA1 PRO 533 HG2 -0.69 0.13 0.02 -0.04 2.03 1.45 3kdkA1 PRO 533 HG3 -0.23 0.07 0.01 -0.04 2.03 1.84 3kdkA1 PRO 533 HD2 -1.75 0.13 0.21 -0.04 3.68 2.24 3kdkA1 PRO 533 HD3 -0.13 0.22 0.22 -0.04 3.65 3.93 3kdkA1 ALA 534 H -0.18 0.67 0.28 -0.55 8.40 8.62 3kdkA1 ALA 534 HA 0.01 0.09 0.43 -0.75 4.34 4.12 3kdkA1 ALA 534 HB3 0.06 -0.01 0.03 -0.04 1.41 1.44 3kdkA1 TRP 535 H -0.43 0.05 -0.35 -0.55 7.97 6.69 3kdkA1 TRP 535 HA 0.24 0.15 0.60 -0.75 4.62 4.86 3kdkA1 TRP 535 HB2 0.36 0.03 0.14 -0.04 3.23 3.72 3kdkA1 TRP 535 HB3 0.20 -0.04 0.03 -0.04 3.23 3.38 3kdkA1 TRP 535 HD1 0.10 -0.07 0.03 -0.04 7.22 7.25 3kdkA1 TRP 535 HE1 0.09 -0.05 -0.00 -0.04 10.20 10.20 3kdkA1 TRP 535 HE3 0.53 -0.00 -0.13 -0.04 7.59 7.95 3kdkA1 TRP 535 HZ2 0.14 0.13 -0.17 -0.04 7.44 7.50 3kdkA1 TRP 535 HZ3 0.24 0.02 -0.06 -0.04 7.13 7.29 3kdkA1 TRP 535 HH2 0.23 0.12 -0.18 -0.04 7.19 7.32 3kdkA1 PHE 536 H 0.18 0.32 -0.69 -0.55 8.34 7.60 3kdkA1 PHE 536 HA 0.03 0.15 0.63 -0.75 4.62 4.67 3kdkA1 PHE 536 HB2 -0.18 0.25 0.01 -0.04 3.15 3.18 3kdkA1 PHE 536 HB3 -0.27 -0.09 -0.19 -0.04 3.06 2.47 3kdkA1 PHE 536 HD2 -0.60 -0.10 -0.15 -0.04 7.28 6.39 3kdkA1 PHE 536 HE2 -0.31 -0.01 -0.04 -0.04 7.38 6.98 3kdkA1 PHE 536 HZ -0.10 0.08 0.01 -0.04 7.32 7.27 3kdkA1 PRO 537 HA 0.09 0.00 0.39 -0.51 4.44 4.41 3kdkA1 PRO 537 HB2 -0.12 -0.05 0.11 -0.04 2.28 2.17 3kdkA1 PRO 537 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 3kdkA1 PRO 537 HG2 -0.41 0.01 0.14 -0.04 2.03 1.73 3kdkA1 PRO 537 HG3 -0.41 0.13 0.15 -0.04 2.03 1.86 3kdkA1 PRO 537 HD2 -0.55 0.05 0.16 -0.04 3.68 3.30 3kdkA1 PRO 537 HD3 -0.20 0.28 0.26 -0.04 3.65 3.95 3kdkA1 LYS 538 H 0.09 0.11 0.22 -0.55 8.42 8.29 3kdkA1 LYS 538 HA 0.06 0.05 0.27 -0.75 4.32 3.95 3kdkA1 LYS 538 HB2 0.06 -0.00 0.13 -0.04 1.87 2.02 3kdkA1 LYS 538 HB3 0.05 -0.05 0.05 -0.04 1.79 1.81 3kdkA1 LYS 538 HG2 0.07 -0.03 0.07 -0.04 1.46 1.52 3kdkA1 LYS 538 HG3 0.09 -0.02 0.10 -0.04 1.46 1.59 3kdkA1 LYS 538 HD2 0.14 0.32 0.11 -0.04 1.69 2.22 3kdkA1 LYS 538 HD3 0.11 -0.08 0.12 -0.04 1.68 1.79 3kdkA1 LYS 538 HE2 0.14 0.10 0.06 -0.04 2.99 3.25 3kdkA1 LYS 538 HE3 0.09 -0.08 0.04 -0.04 2.99 2.99 3kdkA1 GLY 539 H 0.04 0.15 0.13 -0.55 8.43 8.21 3kdkA1 GLY 539 HA2 0.03 0.01 0.44 -0.51 4.01 3.98 3kdkA1 GLY 539 HA3 0.02 0.15 0.45 -0.51 4.01 4.12 3kdkA1 GLU 540 H 0.00 0.79 -0.57 -0.55 8.60 8.28 3kdkA1 GLU 540 HA 0.01 0.06 0.83 -0.75 4.29 4.43 3kdkA1 GLU 540 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.10 3kdkA1 GLU 540 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 3kdkA1 GLU 540 HG2 -0.02 0.37 -0.03 -0.04 2.34 2.62 3kdkA1 GLU 540 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.21 3kdkA1 GLU 541 H 0.00 0.08 -0.44 -0.55 8.60 7.69 3kdkA1 GLU 541 HA -0.03 0.17 0.37 -0.75 4.29 4.05 3kdkA1 GLU 541 HB2 -0.02 -0.08 -0.01 -0.04 2.09 1.94 3kdkA1 GLU 541 HB3 -0.31 0.06 -0.12 -0.04 1.99 1.59 3kdkA1 GLU 541 HG2 -0.72 0.09 -0.13 -0.04 2.34 1.54 3kdkA1 GLU 541 HG3 -0.08 0.09 -0.30 -0.04 2.34 2.01 3kdkA1 ALA 542 H 0.04 0.13 -0.16 -0.55 8.40 7.86 3kdkA1 ALA 542 HA 0.14 0.12 0.43 -0.75 4.34 4.28 3kdkA1 ALA 542 HB3 0.09 0.02 0.03 -0.04 1.41 1.52 3kdkA1 GLU 543 H 0.03 0.08 -0.15 -0.55 8.60 8.02 3kdkA1 GLU 543 HA 0.04 0.03 0.34 -0.75 4.29 3.95 3kdkA1 GLU 543 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 3kdkA1 GLU 543 HB3 -0.00 0.07 0.10 -0.04 1.99 2.12 3kdkA1 GLU 543 HG2 -0.01 0.04 -0.25 -0.04 2.34 2.08 3kdkA1 GLU 543 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3kdkA1 LEU 544 H -0.02 0.46 -0.47 -0.55 8.37 7.79 3kdkA1 LEU 544 HA -0.06 0.04 0.45 -0.75 4.35 4.02 3kdkA1 LEU 544 HB2 -0.15 0.07 0.07 -0.04 1.64 1.59 3kdkA1 LEU 544 HB3 -0.13 0.11 0.13 -0.04 1.64 1.71 3kdkA1 LEU 544 HG -0.21 -0.05 -0.27 -0.04 1.64 1.07 3kdkA1 LEU 544 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 3kdkA1 LEU 544 HD23 -0.71 0.02 -0.03 -0.04 0.89 0.13 3kdkA1 ILE 545 H 0.04 0.57 -0.01 -0.55 8.25 8.30 3kdkA1 ILE 545 HA 0.03 0.03 0.30 -0.75 4.18 3.79 3kdkA1 ILE 545 HB 0.11 0.05 0.15 -0.04 1.89 2.16 3kdkA1 ILE 545 HG12 0.22 -0.02 0.00 -0.04 1.49 1.66 3kdkA1 ILE 545 HG13 0.20 0.24 0.13 -0.04 1.21 1.74 3kdkA1 ILE 545 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.64 3kdkA1 ILE 545 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.89 3kdkA1 GLU 546 H 0.03 0.53 -0.41 -0.55 8.60 8.20 3kdkA1 GLU 546 HA -0.14 0.01 0.46 -0.75 4.29 3.87 3kdkA1 GLU 546 HB2 0.15 0.07 0.03 -0.04 2.09 2.30 3kdkA1 GLU 546 HB3 0.06 0.12 0.00 -0.04 1.99 2.12 3kdkA1 GLU 546 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.33 3kdkA1 GLU 546 HG3 0.06 -0.06 0.06 -0.04 2.34 2.35 3kdkA1 GLU 547 H -0.02 0.41 -0.18 -0.55 8.60 8.28 3kdkA1 GLU 547 HA -0.01 -0.03 0.43 -0.75 4.29 3.92 3kdkA1 GLU 547 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 3kdkA1 GLU 547 HB3 -0.04 0.10 0.15 -0.04 1.99 2.17 3kdkA1 GLU 547 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 3kdkA1 GLU 547 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 3kdkA1 ILE 548 H -0.05 0.63 -0.08 -0.55 8.25 8.20 3kdkA1 ILE 548 HA -0.05 0.03 0.42 -0.75 4.18 3.83 3kdkA1 ILE 548 HB -0.05 0.08 0.04 -0.04 1.89 1.92 3kdkA1 ILE 548 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.35 3kdkA1 ILE 548 HG13 -0.07 0.09 -0.05 -0.04 1.21 1.15 3kdkA1 ILE 548 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 3kdkA1 ILE 548 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 3kdkA1 ILE 549 H -0.10 0.51 -0.22 -0.55 8.25 7.89 3kdkA1 ILE 549 HA -0.14 -0.00 0.43 -0.75 4.18 3.72 3kdkA1 ILE 549 HB -0.16 0.12 0.20 -0.04 1.89 2.01 3kdkA1 ILE 549 HG12 -0.24 -0.07 -0.03 -0.04 1.49 1.11 3kdkA1 ILE 549 HG13 -0.19 0.15 0.05 -0.04 1.21 1.18 3kdkA1 ILE 549 HG23 -0.21 -0.03 -0.19 -0.04 0.93 0.46 3kdkA1 ILE 549 HD13 -0.49 -0.03 -0.15 -0.04 0.88 0.17 3kdkA1 GLN 550 H -0.05 0.91 -0.04 -0.55 8.47 8.73 3kdkA1 GLN 550 HA -0.03 -0.06 0.34 -0.75 4.36 3.85 3kdkA1 GLN 550 HB2 -0.02 0.14 0.19 -0.04 2.15 2.42 3kdkA1 GLN 550 HB3 -0.00 -0.07 -0.03 -0.04 2.02 1.88 3kdkA1 GLN 550 HG2 0.00 0.38 0.05 -0.04 2.40 2.79 3kdkA1 GLN 550 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.24 3kdkA1 GLN 550 HE21 0.08 -0.05 -0.01 -0.04 6.97 6.95 3kdkA1 GLN 550 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 3kdkA1 GLN 551 H -0.04 0.68 -0.21 -0.55 8.47 8.35 3kdkA1 GLN 551 HA -0.02 -0.04 0.34 -0.75 4.36 3.88 3kdkA1 GLN 551 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 3kdkA1 GLN 551 HB3 -0.05 0.17 0.10 -0.04 2.02 2.21 3kdkA1 GLN 551 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.29 3kdkA1 GLN 551 HG3 -0.04 -0.06 -0.19 -0.04 2.39 2.06 3kdkA1 GLN 551 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.91 3kdkA1 GLN 551 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.56 3kdkA1 VAL 552 H -0.07 0.47 -0.31 -0.55 8.24 7.79 3kdkA1 VAL 552 HA -0.08 -0.03 0.35 -0.75 4.13 3.62 3kdkA1 VAL 552 HB -0.08 0.17 0.16 -0.04 2.12 2.33 3kdkA1 VAL 552 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 3kdkA1 VAL 552 HG23 -0.09 0.07 0.02 -0.04 0.95 0.90 3kdkA1 LEU 553 H -0.07 0.58 -0.04 -0.55 8.37 8.29 3kdkA1 LEU 553 HA -0.04 -0.05 0.34 -0.75 4.35 3.84 3kdkA1 LEU 553 HB2 -0.05 0.17 0.15 -0.04 1.64 1.87 3kdkA1 LEU 553 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.51 3kdkA1 LEU 553 HG -0.09 -0.15 0.05 -0.04 1.64 1.41 3kdkA1 LEU 553 HD13 -0.20 0.03 -0.01 -0.04 0.93 0.71 3kdkA1 LEU 553 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 3kdkA1 ASP 554 H -0.02 0.36 -0.64 -0.55 8.40 7.55 3kdkA1 ASP 554 HA -0.00 0.05 0.53 -0.75 4.63 4.45 3kdkA1 ASP 554 HB2 -0.01 0.07 0.15 -0.04 2.71 2.87 3kdkA1 ASP 554 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.57 3kdkA1 SER 555 H -0.02 0.54 0.12 -0.55 8.46 8.55 3kdkA1 SER 555 HA -0.01 0.02 0.41 -0.75 4.49 4.16 3kdkA1 SER 555 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.90 3kdkA1 SER 555 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.78 3kdkA1 LYS 556 H -0.00 0.22 -0.89 -0.55 8.42 7.20 3kdkA1 LYS 556 HA 0.02 0.03 0.25 -0.75 4.32 3.87 3kdkA1 LYS 556 HB2 0.01 0.13 -0.22 -0.04 1.87 1.75 3kdkA1 LYS 556 HB3 0.02 -0.08 0.01 -0.04 1.79 1.69 3kdkA1 LYS 556 HG2 0.01 -0.13 -0.00 -0.04 1.46 1.30 3kdkA1 LYS 556 HG3 0.01 0.17 -0.01 -0.04 1.46 1.59 3kdkA1 LYS 556 HD2 0.00 0.13 -0.09 -0.04 1.69 1.70 3kdkA1 LYS 556 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.53 3kdkA1 LYS 556 HE2 0.00 0.16 0.08 -0.04 2.99 3.20 3kdkA1 LYS 556 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 3kdkA1 ASN 557 H 0.02 0.66 0.26 -0.55 8.53 8.92 3kdkA1 ASN 557 HA 0.14 0.12 0.89 -0.75 4.76 5.15 3kdkA1 ASN 557 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 3kdkA1 ASN 557 HB3 0.02 0.02 0.20 -0.04 2.79 2.99 3kdkA1 ASN 557 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.93 3kdkA1 ASN 557 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 3kdkA1 ILE 558 H -0.12 0.27 0.00 -0.55 8.25 7.85 3kdkA1 ILE 558 HA -0.06 0.12 0.91 -0.75 4.18 4.40 3kdkA1 ILE 558 HB -0.07 0.07 -0.16 -0.04 1.89 1.69 3kdkA1 ILE 558 HG12 -0.15 0.09 -0.40 -0.04 1.49 0.99 3kdkA1 ILE 558 HG13 -0.08 -0.13 -0.04 -0.04 1.21 0.93 3kdkA1 ILE 558 HG23 -0.18 0.01 -0.21 -0.04 0.93 0.51 3kdkA1 ILE 558 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 3kdkA1 ASP 559 H -0.06 0.10 0.13 -0.55 8.40 8.02 3kdkA1 ASP 559 HA -0.06 0.20 0.52 -0.75 4.63 4.53 3kdkA1 ASP 559 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.78 3kdkA1 ASP 559 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 3kdkA1 ILE 560 H -0.03 0.17 0.16 -0.55 8.25 8.00 3kdkA1 ILE 560 HA -0.05 0.12 0.40 -0.75 4.18 3.90 3kdkA1 ILE 560 HB -0.01 -0.06 0.20 -0.04 1.89 1.98 3kdkA1 ILE 560 HG12 -0.02 0.03 0.10 -0.04 1.49 1.56 3kdkA1 ILE 560 HG13 -0.01 -0.05 0.08 -0.04 1.21 1.19 3kdkA1 ILE 560 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 3kdkA1 ILE 560 HD13 -0.00 0.04 0.01 -0.04 0.88 0.88 3kdkA1 LYS 561 H -0.02 0.08 -0.04 -0.55 8.42 7.89 3kdkA1 LYS 561 HA -0.01 0.13 0.29 -0.75 4.32 3.97 3kdkA1 LYS 561 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 3kdkA1 LYS 561 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3kdkA1 LYS 561 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 3kdkA1 LYS 561 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 3kdkA1 LYS 561 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.52 3kdkA1 LYS 561 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 3kdkA1 LYS 561 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 3kdkA1 LYS 561 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3kdkA1 LYS 562 H -0.03 0.03 -0.26 -0.55 8.42 7.61 3kdkA1 LYS 562 HA -0.01 0.07 0.38 -0.75 4.32 4.01 3kdkA1 LYS 562 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 3kdkA1 LYS 562 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 3kdkA1 LYS 562 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.40 3kdkA1 LYS 562 HG3 -0.02 0.03 -0.14 -0.04 1.46 1.28 3kdkA1 LYS 562 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 3kdkA1 LYS 562 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.70 3kdkA1 LYS 562 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kdkA1 LYS 562 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3kdkA1 LEU 563 H -0.05 0.40 -0.15 -0.55 8.37 8.02 3kdkA1 LEU 563 HA -0.04 0.00 0.39 -0.75 4.35 3.94 3kdkA1 LEU 563 HB2 -0.10 0.03 -0.00 -0.04 1.64 1.52 3kdkA1 LEU 563 HB3 -0.06 0.06 0.08 -0.04 1.64 1.68 3kdkA1 LEU 563 HG -0.05 0.03 -0.17 -0.04 1.64 1.41 3kdkA1 LEU 563 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 3kdkA1 LEU 563 HD23 -0.11 0.00 -0.18 -0.04 0.89 0.56 3kdkA1 ARG 564 H -0.02 0.77 -0.02 -0.55 8.46 8.64 3kdkA1 ARG 564 HA 0.00 0.04 0.35 -0.75 4.34 3.98 3kdkA1 ARG 564 HB2 -0.01 0.10 0.12 -0.04 1.90 2.08 3kdkA1 ARG 564 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.71 3kdkA1 ARG 564 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 3kdkA1 ARG 564 HG3 -0.01 -0.18 -0.21 -0.04 1.67 1.23 3kdkA1 ARG 564 HD2 -0.00 -0.00 -0.11 -0.04 3.22 3.06 3kdkA1 ARG 564 HD3 0.02 0.08 -0.11 -0.04 3.22 3.16 3kdkA1 GLU 565 H 0.01 0.45 -0.22 -0.55 8.60 8.29 3kdkA1 GLU 565 HA 0.07 0.04 0.48 -0.75 4.29 4.12 3kdkA1 GLU 565 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 3kdkA1 GLU 565 HB3 0.03 0.10 0.20 -0.04 1.99 2.28 3kdkA1 GLU 565 HG2 0.09 -0.03 -0.30 -0.04 2.34 2.05 3kdkA1 GLU 565 HG3 0.16 -0.02 0.00 -0.04 2.34 2.45 3kdkA1 GLU 566 H 0.01 0.60 0.04 -0.55 8.60 8.71 3kdkA1 GLU 566 HA 0.02 -0.04 0.34 -0.75 4.29 3.85 3kdkA1 GLU 566 HB2 -0.01 0.11 0.16 -0.04 2.09 2.31 3kdkA1 GLU 566 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 3kdkA1 GLU 566 HG2 -0.00 0.18 0.14 -0.04 2.34 2.61 3kdkA1 GLU 566 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.16 3kdkA1 ALA 567 H 0.00 0.61 -0.38 -0.55 8.40 8.10 3kdkA1 ALA 567 HA -0.03 -0.04 0.42 -0.75 4.34 3.94 3kdkA1 ALA 567 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3kdkA1 ALA 568 H 0.01 0.50 -0.02 -0.55 8.40 8.35 3kdkA1 ALA 568 HA 0.02 0.00 0.36 -0.75 4.34 3.97 3kdkA1 ALA 568 HB3 -0.16 0.06 0.10 -0.04 1.41 1.37 3kdkA1 ILE 569 H 0.12 0.53 -0.20 -0.55 8.25 8.16 3kdkA1 ILE 569 HA 0.22 -0.01 0.37 -0.75 4.18 4.00 3kdkA1 ILE 569 HB 0.05 0.17 0.10 -0.04 1.89 2.17 3kdkA1 ILE 569 HG12 -0.09 -0.07 -0.02 -0.04 1.49 1.28 3kdkA1 ILE 569 HG13 0.20 0.13 -0.01 -0.04 1.21 1.49 3kdkA1 ILE 569 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 3kdkA1 ILE 569 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 3kdkA1 MET 570 H 0.01 0.50 -0.17 -0.55 8.47 8.26 3kdkA1 MET 570 HA 0.01 -0.01 0.36 -0.75 4.52 4.12 3kdkA1 MET 570 HB2 -0.06 0.17 0.16 -0.04 2.15 2.38 3kdkA1 MET 570 HB3 -0.07 -0.07 0.00 -0.04 2.03 1.85 3kdkA1 MET 570 HG2 -0.01 -0.07 -0.00 -0.04 2.63 2.50 3kdkA1 MET 570 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 3kdkA1 MET 570 HE3 -0.05 -0.01 -0.24 -0.04 2.10 1.76 3kdkA1 MET 571 H -0.12 0.45 -0.36 -0.55 8.47 7.90 3kdkA1 MET 571 HA -0.33 0.02 0.48 -0.75 4.52 3.94 3kdkA1 MET 571 HB2 -0.62 0.12 0.09 -0.04 2.15 1.70 3kdkA1 MET 571 HB3 -1.35 -0.06 0.12 -0.04 2.03 0.69 3kdkA1 MET 571 HG2 -0.47 -0.10 -0.00 -0.04 2.63 2.02 3kdkA1 MET 571 HG3 -0.24 0.42 0.07 -0.04 2.56 2.78 3kdkA1 MET 571 HE3 0.05 -0.01 -0.11 -0.04 2.10 1.99 3kdkA1 SER 572 H 0.02 0.39 -0.27 -0.55 8.46 8.05 3kdkA1 SER 572 HA 0.21 0.06 0.46 -0.75 4.49 4.47 3kdkA1 SER 572 HB2 0.16 -0.02 0.12 -0.04 3.95 4.16 3kdkA1 SER 572 HB3 0.27 0.01 -0.16 -0.04 3.93 4.01 3kdkA1 CYS 573 H 0.04 0.33 -0.20 -0.55 8.50 8.11 3kdkA1 CYS 573 HA 0.05 0.13 0.76 -0.75 4.58 4.77 3kdkA1 CYS 573 HB2 0.06 0.07 0.02 -0.04 2.97 3.07 3kdkA1 CYS 573 HB3 0.08 -0.05 0.13 -0.04 2.97 3.09 3kdkA1 LYS 574 H -0.03 0.15 -0.80 -0.55 8.42 7.20 3kdkA1 LYS 574 HA -0.02 0.12 0.53 -0.75 4.32 4.20 3kdkA1 LYS 574 HB2 -0.12 0.32 0.17 -0.04 1.87 2.21 3kdkA1 LYS 574 HB3 -0.14 0.05 0.13 -0.04 1.79 1.79 3kdkA1 LYS 574 HG2 -0.11 -0.01 0.02 -0.04 1.46 1.33 3kdkA1 LYS 574 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 3kdkA1 LYS 574 HD2 -0.12 0.03 -0.07 -0.04 1.69 1.49 3kdkA1 LYS 574 HD3 -0.06 -0.12 -0.06 -0.04 1.68 1.40 3kdkA1 LYS 574 HE2 -0.02 -0.06 -0.06 -0.04 2.99 2.81 3kdkA1 LYS 574 HE3 -0.04 0.10 -0.17 -0.04 2.99 2.84 3kdkA1 ARG 581 HA 0.10 -0.10 0.21 -0.75 4.34 3.79 3kdkA1 ARG 581 HB2 0.04 0.02 0.05 -0.04 1.90 1.98 3kdkA1 ARG 581 HB3 0.05 -0.02 -0.06 -0.04 1.80 1.73 3kdkA1 ARG 581 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 3kdkA1 ARG 581 HG3 0.02 0.01 -0.02 -0.04 1.67 1.65 3kdkA1 ARG 581 HD2 0.06 0.08 -0.36 -0.04 3.22 2.96 3kdkA1 ARG 581 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.12 3kdkA1 HIS 582 H 0.17 0.11 0.06 -0.55 8.41 8.21 3kdkA1 HIS 582 HA 0.02 0.02 0.60 -0.75 4.63 4.52 3kdkA1 HIS 582 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 3kdkA1 HIS 582 HB3 0.03 0.02 -0.03 -0.04 3.20 3.18 3kdkA1 HIS 582 HD2 0.02 0.08 -0.28 -0.04 6.97 6.74 3kdkA1 HIS 582 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 3kdkA1 LEU 583 H 0.04 0.14 0.15 -0.55 8.37 8.15 3kdkA1 LEU 583 HA 0.04 0.08 0.56 -0.75 4.35 4.28 3kdkA1 LEU 583 HB2 0.01 -0.05 -0.00 -0.04 1.64 1.56 3kdkA1 LEU 583 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.54 3kdkA1 LEU 583 HG 0.02 0.10 0.02 -0.04 1.64 1.74 3kdkA1 LEU 583 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 3kdkA1 LEU 583 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3kdkA1 ARG 584 H 0.03 0.12 0.19 -0.55 8.46 8.24 3kdkA1 ARG 584 HA 0.04 0.22 0.71 -0.75 4.34 4.54 3kdkA1 ARG 584 HB2 0.02 -0.06 0.14 -0.04 1.90 1.97 3kdkA1 ARG 584 HB3 0.02 -0.06 0.15 -0.04 1.80 1.88 3kdkA1 ARG 584 HG2 0.03 0.05 0.05 -0.04 1.67 1.76 3kdkA1 ARG 584 HG3 0.03 0.08 0.01 -0.04 1.67 1.76 3kdkA1 ARG 584 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 3kdkA1 ARG 584 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 3kdkA1 ASN 585 H 0.03 0.23 0.15 -0.55 8.53 8.39 3kdkA1 ASN 585 HA 0.02 0.08 0.25 -0.75 4.76 4.36 3kdkA1 ASN 585 HB2 0.02 -0.00 0.12 -0.04 2.88 2.99 3kdkA1 ASN 585 HB3 0.03 0.07 -0.01 -0.04 2.79 2.84 3kdkA1 ASN 585 HD21 0.03 0.21 -0.24 -0.04 7.03 7.00 3kdkA1 ASN 585 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 3kdkA1 ASP 586 H 0.02 0.06 -0.23 -0.55 8.40 7.70 3kdkA1 ASP 586 HA 0.01 0.14 0.56 -0.75 4.63 4.59 3kdkA1 ASP 586 HB2 0.01 0.08 0.01 -0.04 2.71 2.76 3kdkA1 ASP 586 HB3 0.01 0.04 0.08 -0.04 2.70 2.80 3kdkA1 GLU 587 H 0.01 0.08 -0.16 -0.55 8.60 7.99 3kdkA1 GLU 587 HA -0.00 0.09 0.46 -0.75 4.29 4.09 3kdkA1 GLU 587 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3kdkA1 GLU 587 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 3kdkA1 GLU 587 HG2 0.01 0.08 0.02 -0.04 2.34 2.40 3kdkA1 GLU 587 HG3 0.01 -0.11 0.07 -0.04 2.34 2.26 3kdkA1 ILE 588 H 0.01 0.59 -0.12 -0.55 8.25 8.17 3kdkA1 ILE 588 HA -0.01 0.03 0.33 -0.75 4.18 3.78 3kdkA1 ILE 588 HB 0.01 0.04 0.05 -0.04 1.89 1.95 3kdkA1 ILE 588 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 3kdkA1 ILE 588 HG13 0.01 0.13 -0.34 -0.04 1.21 0.98 3kdkA1 ILE 588 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3kdkA1 ILE 588 HD13 0.02 0.02 -0.24 -0.04 0.88 0.63 3kdkA1 LYS 589 H 0.00 0.53 -0.30 -0.55 8.42 8.10 3kdkA1 LYS 589 HA -0.02 0.03 0.41 -0.75 4.32 3.99 3kdkA1 LYS 589 HB2 0.02 0.05 0.19 -0.04 1.87 2.09 3kdkA1 LYS 589 HB3 0.01 0.10 0.24 -0.04 1.79 2.09 3kdkA1 LYS 589 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 3kdkA1 LYS 589 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.24 3kdkA1 LYS 589 HD2 -0.04 -0.05 0.17 -0.04 1.69 1.73 3kdkA1 LYS 589 HD3 0.03 0.01 0.11 -0.04 1.68 1.79 3kdkA1 LYS 589 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 3kdkA1 LYS 589 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3kdkA1 ALA 590 H -0.01 0.51 -0.03 -0.55 8.40 8.33 3kdkA1 ALA 590 HA -0.03 -0.00 0.39 -0.75 4.34 3.95 3kdkA1 ALA 590 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 3kdkA1 LEU 591 H -0.03 0.54 -0.32 -0.55 8.37 8.01 3kdkA1 LEU 591 HA -0.04 0.01 0.43 -0.75 4.35 3.99 3kdkA1 LEU 591 HB2 -0.03 0.01 0.05 -0.04 1.64 1.64 3kdkA1 LEU 591 HB3 -0.03 0.13 0.12 -0.04 1.64 1.82 3kdkA1 LEU 591 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 3kdkA1 LEU 591 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 3kdkA1 LEU 591 HD23 -0.04 -0.01 -0.30 -0.04 0.89 0.49 3kdkA1 LEU 592 H -0.05 0.56 -0.07 -0.55 8.37 8.25 3kdkA1 LEU 592 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 3kdkA1 LEU 592 HB2 -0.10 0.12 0.17 -0.04 1.64 1.79 3kdkA1 LEU 592 HB3 -0.15 -0.08 0.00 -0.04 1.64 1.37 3kdkA1 LEU 592 HG -0.05 0.43 0.08 -0.04 1.64 2.05 3kdkA1 LEU 592 HD13 -0.05 -0.05 -0.25 -0.04 0.93 0.54 3kdkA1 LEU 592 HD23 -0.08 -0.04 -0.14 -0.04 0.89 0.59 3kdkA1 ASP 593 H -0.07 0.55 -0.05 -0.55 8.40 8.28 3kdkA1 ASP 593 HA -0.10 0.01 0.46 -0.75 4.63 4.25 3kdkA1 ASP 593 HB2 -0.05 0.10 0.12 -0.04 2.71 2.84 3kdkA1 ASP 593 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.59 3kdkA1 ASP 594 H -0.06 0.47 -0.20 -0.55 8.40 8.06 3kdkA1 ASP 594 HA -0.05 0.03 0.45 -0.75 4.63 4.30 3kdkA1 ASP 594 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 3kdkA1 ASP 594 HB3 -0.04 -0.05 0.00 -0.04 2.70 2.57 3kdkA1 LEU 595 H -0.08 0.65 -0.07 -0.55 8.37 8.33 3kdkA1 LEU 595 HA -0.07 -0.01 0.40 -0.75 4.35 3.92 3kdkA1 LEU 595 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 3kdkA1 LEU 595 HB3 -0.13 0.08 0.08 -0.04 1.64 1.63 3kdkA1 LEU 595 HG -0.17 -0.03 -0.12 -0.04 1.64 1.28 3kdkA1 LEU 595 HD13 -0.07 0.01 0.04 -0.04 0.93 0.87 3kdkA1 LEU 595 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.64 3kdkA1 ARG 596 H -0.11 0.46 -0.30 -0.55 8.46 7.95 3kdkA1 ARG 596 HA -0.13 -0.03 0.38 -0.75 4.34 3.81 3kdkA1 ARG 596 HB2 -0.10 0.16 0.15 -0.04 1.90 2.07 3kdkA1 ARG 596 HB3 -0.09 -0.03 -0.09 -0.04 1.80 1.54 3kdkA1 ARG 596 HG2 -0.18 -0.00 -0.12 -0.04 1.67 1.34 3kdkA1 ARG 596 HG3 -0.18 0.06 -0.04 -0.04 1.67 1.47 3kdkA1 ARG 596 HD2 -0.20 -0.18 -0.24 -0.04 3.22 2.56 3kdkA1 ARG 596 HD3 -0.13 -0.05 -0.07 -0.04 3.22 2.93 3kdkA1 SER 597 H -0.06 0.30 -0.35 -0.55 8.46 7.81 3kdkA1 SER 597 HA -0.04 0.05 0.40 -0.75 4.49 4.15 3kdkA1 SER 597 HB2 -0.04 0.05 0.06 -0.04 3.95 3.98 3kdkA1 SER 597 HB3 -0.03 -0.09 0.11 -0.04 3.93 3.88 3kdkA1 THR 598 H -0.05 0.29 -0.57 -0.55 8.28 7.41 3kdkA1 THR 598 HA -0.01 0.08 0.46 -0.75 4.39 4.17 3kdkA1 THR 598 HB 0.01 -0.19 0.05 -0.04 4.32 4.15 3kdkA1 THR 598 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.15 3kdkA1 SER 599 H 0.02 0.08 0.12 -0.55 8.46 8.13 3kdkA1 SER 599 HA 0.01 0.16 0.49 -0.75 4.49 4.39 3kdkA1 SER 599 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 3kdkA1 SER 599 HB3 0.02 0.00 0.11 -0.04 3.93 4.03 3kdkA1 ASP 600 H 0.02 0.05 -0.19 -0.55 8.40 7.74 3kdkA1 ASP 600 HA 0.08 0.23 0.81 -0.75 4.63 4.99 3kdkA1 ASP 600 HB2 0.04 0.06 -0.19 -0.04 2.71 2.58 3kdkA1 ASP 600 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 3kdkA1 PRO 601 HA -0.11 0.09 0.24 -0.51 4.44 4.15 3kdkA1 PRO 601 HB2 -0.62 -0.06 -0.10 -0.04 2.28 1.45 3kdkA1 PRO 601 HB3 -0.25 0.09 -0.06 -0.04 2.02 1.76 3kdkA1 PRO 601 HG2 -0.11 -0.06 0.04 -0.04 2.03 1.85 3kdkA1 PRO 601 HG3 -0.09 0.29 -0.01 -0.04 2.03 2.18 3kdkA1 PRO 601 HD2 0.16 0.04 0.07 -0.04 3.68 3.90 3kdkA1 PRO 601 HD3 0.04 0.31 -0.25 -0.04 3.65 3.71 3kdkA1 PHE 602 H 0.17 0.08 -0.59 -0.55 8.34 7.44 3kdkA1 PHE 602 HA 0.01 0.08 0.59 -0.75 4.62 4.55 3kdkA1 PHE 602 HB2 0.00 0.04 0.01 -0.04 3.15 3.16 3kdkA1 PHE 602 HB3 0.02 -0.01 0.08 -0.04 3.06 3.11 3kdkA1 PHE 602 HD2 0.02 0.04 0.01 -0.04 7.28 7.30 3kdkA1 PHE 602 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 3kdkA1 PHE 602 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 3kdkA1 THR 603 H 0.08 0.48 -0.10 -0.55 8.28 8.19 3kdkA1 THR 603 HA 0.07 0.18 0.88 -0.75 4.39 4.76 3kdkA1 THR 603 HB 0.04 -0.00 -0.03 -0.04 4.32 4.28 3kdkA1 THR 603 HG23 0.02 0.08 -0.24 -0.04 1.22 1.03 3kdkA1 CYS 604 H 0.04 0.64 0.16 -0.55 8.50 8.79 3kdkA1 CYS 604 HA -0.01 0.22 0.70 -0.75 4.58 4.73 3kdkA1 CYS 604 HB2 0.07 0.07 0.17 -0.04 2.97 3.23 3kdkA1 CYS 604 HB3 0.06 0.05 0.06 -0.04 2.97 3.10 3kdkA1 PRO 605 HA -0.33 0.12 0.29 -0.51 4.44 4.00 3kdkA1 PRO 605 HB2 -0.60 0.02 -0.05 -0.04 2.28 1.61 3kdkA1 PRO 605 HB3 -0.95 0.05 0.08 -0.04 2.02 1.16 3kdkA1 PRO 605 HG2 -0.18 0.11 -0.05 -0.04 2.03 1.87 3kdkA1 PRO 605 HG3 -0.46 0.07 0.05 -0.04 2.03 1.65 3kdkA1 PRO 605 HD2 -0.02 0.07 0.08 -0.04 3.68 3.78 3kdkA1 PRO 605 HD3 -0.06 0.15 0.16 -0.04 3.65 3.86 3kdkA1 HIS 606 H 0.02 -0.02 -0.62 -0.55 8.41 7.24 3kdkA1 HIS 606 HA -0.04 0.22 0.77 -0.75 4.63 4.83 3kdkA1 HIS 606 HB2 -0.00 -0.07 -0.02 -0.04 3.26 3.12 3kdkA1 HIS 606 HB3 -0.01 0.03 0.09 -0.04 3.20 3.27 3kdkA1 HIS 606 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.90 3kdkA1 HIS 606 HE1 0.03 0.05 -0.06 -0.04 7.75 7.72 3kdkA1 GLY 607 H 0.01 0.66 -0.15 -0.55 8.43 8.40 3kdkA1 GLY 607 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 3kdkA1 GLY 607 HA3 0.02 0.14 0.59 -0.51 4.01 4.26 3kdkA1 ARG 608 H 0.07 -0.04 -0.20 -0.55 8.46 7.73 3kdkA1 ARG 608 HA 0.04 0.20 0.67 -0.75 4.34 4.50 3kdkA1 ARG 608 HB2 0.06 -0.11 0.03 -0.04 1.90 1.84 3kdkA1 ARG 608 HB3 0.05 0.11 -0.00 -0.04 1.80 1.92 3kdkA1 ARG 608 HG2 0.03 0.03 0.00 -0.04 1.67 1.70 3kdkA1 ARG 608 HG3 0.04 0.03 -0.15 -0.04 1.67 1.55 3kdkA1 ARG 608 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 3kdkA1 ARG 608 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3kdkA1 PRO 609 HA 0.08 0.24 0.58 -0.51 4.44 4.83 3kdkA1 PRO 609 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.26 3kdkA1 PRO 609 HB3 0.07 0.09 0.12 -0.04 2.02 2.25 3kdkA1 PRO 609 HG2 0.04 0.00 0.09 -0.04 2.03 2.13 3kdkA1 PRO 609 HG3 0.04 0.08 0.13 -0.04 2.03 2.24 3kdkA1 PRO 609 HD2 0.05 0.06 0.20 -0.04 3.68 3.94 3kdkA1 PRO 609 HD3 0.04 0.17 0.29 -0.04 3.65 4.11 3kdkA1 ILE 610 H 0.09 0.80 0.25 -0.55 8.25 8.83 3kdkA1 ILE 610 HA 0.06 0.05 0.84 -0.75 4.18 4.38 3kdkA1 ILE 610 HB -0.01 0.15 -0.09 -0.04 1.89 1.90 3kdkA1 ILE 610 HG12 0.03 -0.14 -0.36 -0.04 1.49 0.98 3kdkA1 ILE 610 HG13 0.04 -0.06 -0.40 -0.04 1.21 0.75 3kdkA1 ILE 610 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3kdkA1 ILE 610 HD13 -0.01 0.00 -0.38 -0.04 0.88 0.45 3kdkA1 ILE 611 H 0.11 0.22 0.22 -0.55 8.25 8.25 3kdkA1 ILE 611 HA 0.06 0.31 1.11 -0.75 4.18 4.91 3kdkA1 ILE 611 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 3kdkA1 ILE 611 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.17 3kdkA1 ILE 611 HG13 -0.13 0.03 -0.30 -0.04 1.21 0.77 3kdkA1 ILE 611 HG23 0.20 -0.03 -0.33 -0.04 0.93 0.73 3kdkA1 ILE 611 HD13 -0.48 -0.02 -0.19 -0.04 0.88 0.15 3kdkA1 ILE 612 H 0.05 0.75 0.35 -0.55 8.25 8.85 3kdkA1 ILE 612 HA 0.04 0.16 0.91 -0.75 4.18 4.53 3kdkA1 ILE 612 HB -0.10 -0.07 0.19 -0.04 1.89 1.86 3kdkA1 ILE 612 HG12 0.01 -0.00 -0.22 -0.04 1.49 1.23 3kdkA1 ILE 612 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.06 3kdkA1 ILE 612 HG23 -0.21 0.00 -0.09 -0.04 0.93 0.59 3kdkA1 ILE 612 HD13 0.02 0.05 -0.03 -0.04 0.88 0.87 3kdkA1 HIS 613 H 0.06 0.22 0.10 -0.55 8.41 8.25 3kdkA1 HIS 613 HA -0.26 0.34 1.08 -0.75 4.63 5.03 3kdkA1 HIS 613 HB2 0.14 0.01 -0.13 -0.04 3.26 3.24 3kdkA1 HIS 613 HB3 0.05 -0.01 0.08 -0.04 3.20 3.27 3kdkA1 HIS 613 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.83 3kdkA1 HIS 613 HE1 -0.37 -0.11 -0.65 -0.04 7.75 6.58 3kdkA1 HIS 614 H -0.36 0.71 0.26 -0.55 8.41 8.47 3kdkA1 HIS 614 HA -0.27 0.13 0.91 -0.75 4.63 4.64 3kdkA1 HIS 614 HB2 -0.14 -0.05 0.20 -0.04 3.26 3.23 3kdkA1 HIS 614 HB3 -0.13 0.01 0.02 -0.04 3.20 3.05 3kdkA1 HIS 614 HD2 -0.05 -0.02 -0.07 -0.04 6.97 6.79 3kdkA1 HIS 614 HE1 -0.06 0.01 -0.07 -0.04 7.75 7.59 3kdkA1 SER 615 H -0.30 0.14 0.07 -0.55 8.46 7.84 3kdkA1 SER 615 HA -0.21 0.39 0.69 -0.75 4.49 4.60 3kdkA1 SER 615 HB2 0.07 0.07 0.25 -0.04 3.95 4.30 3kdkA1 SER 615 HB3 -0.03 0.09 0.14 -0.04 3.93 4.09 3kdkA1 THR 616 H 0.05 0.57 0.28 -0.55 8.28 8.63 3kdkA1 THR 616 HA 0.03 0.07 0.39 -0.75 4.39 4.12 3kdkA1 THR 616 HB 0.05 0.01 0.08 -0.04 4.32 4.42 3kdkA1 THR 616 HG23 0.07 0.08 -0.08 -0.04 1.22 1.24 3kdkA1 TYR 617 H 0.16 0.11 -0.16 -0.55 8.29 7.85 3kdkA1 TYR 617 HA 0.01 0.13 0.47 -0.75 4.56 4.41 3kdkA1 TYR 617 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 3kdkA1 TYR 617 HB3 0.00 -0.03 0.08 -0.04 2.98 2.99 3kdkA1 TYR 617 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.02 3kdkA1 TYR 617 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.80 3kdkA1 GLU 618 H 0.07 0.06 -0.20 -0.55 8.60 7.99 3kdkA1 GLU 618 HA -0.12 0.09 0.47 -0.75 4.29 3.98 3kdkA1 GLU 618 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.16 3kdkA1 GLU 618 HB3 -0.05 0.05 0.04 -0.04 1.99 2.00 3kdkA1 GLU 618 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 3kdkA1 GLU 618 HG3 0.14 -0.06 0.04 -0.04 2.34 2.41 3kdkA1 MET 619 H -0.04 0.54 -0.25 -0.55 8.47 8.18 3kdkA1 MET 619 HA -0.11 0.06 0.54 -0.75 4.52 4.26 3kdkA1 MET 619 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 3kdkA1 MET 619 HB3 0.13 -0.00 -0.04 -0.04 2.03 2.07 3kdkA1 MET 619 HG2 -0.08 -0.02 -0.00 -0.04 2.63 2.48 3kdkA1 MET 619 HG3 -0.01 0.04 -0.10 -0.04 2.56 2.45 3kdkA1 MET 619 HE3 0.03 0.04 -0.07 -0.04 2.10 2.06 3kdkA1 GLU 620 H -0.05 0.47 -0.15 -0.55 8.60 8.33 3kdkA1 GLU 620 HA 0.05 0.04 0.40 -0.75 4.29 4.03 3kdkA1 GLU 620 HB2 -0.13 0.07 0.18 -0.04 2.09 2.17 3kdkA1 GLU 620 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.86 3kdkA1 GLU 620 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 3kdkA1 GLU 620 HG3 0.01 0.17 0.11 -0.04 2.34 2.58 3kdkA1 LYS 621 H -0.25 0.38 -0.34 -0.55 8.42 7.66 3kdkA1 LYS 621 HA -0.18 0.02 0.48 -0.75 4.32 3.90 3kdkA1 LYS 621 HB2 -0.40 0.10 0.17 -0.04 1.87 1.70 3kdkA1 LYS 621 HB3 -0.18 0.08 0.07 -0.04 1.79 1.72 3kdkA1 LYS 621 HG2 -0.12 0.00 -0.00 -0.04 1.46 1.30 3kdkA1 LYS 621 HG3 -0.21 -0.02 0.04 -0.04 1.46 1.23 3kdkA1 LYS 621 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.46 3kdkA1 LYS 621 HD3 -0.07 0.00 -0.00 -0.04 1.68 1.57 3kdkA1 LYS 621 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3kdkA1 LYS 621 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 3kdkA1 MET 622 H -0.17 0.50 -0.10 -0.55 8.47 8.15 3kdkA1 MET 622 HA -0.21 0.01 0.40 -0.75 4.52 3.97 3kdkA1 MET 622 HB2 -0.39 0.09 0.18 -0.04 2.15 1.98 3kdkA1 MET 622 HB3 -0.48 -0.05 0.05 -0.04 2.03 1.50 3kdkA1 MET 622 HG2 -0.22 -0.05 0.06 -0.04 2.63 2.38 3kdkA1 MET 622 HG3 -0.22 0.36 0.16 -0.04 2.56 2.82 3kdkA1 MET 622 HE3 -0.43 -0.01 0.01 -0.04 2.10 1.64 3kdkA1 PHE 623 H -0.00 0.43 -0.33 -0.55 8.34 7.88 3kdkA1 PHE 623 HA -0.06 0.12 0.72 -0.75 4.62 4.64 3kdkA1 PHE 623 HB2 -0.07 0.05 0.05 -0.04 3.15 3.14 3kdkA1 PHE 623 HB3 -0.05 -0.04 0.13 -0.04 3.06 3.06 3kdkA1 PHE 623 HD2 -0.06 0.11 -0.01 -0.04 7.28 7.28 3kdkA1 PHE 623 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 3kdkA1 PHE 623 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 3kdkA1 LYS 624 H -0.04 0.31 -0.70 -0.55 8.42 7.44 3kdkA1 LYS 624 HA -0.04 0.04 0.23 -0.75 4.32 3.80 3kdkA1 LYS 624 HB2 0.01 0.11 -0.13 -0.04 1.87 1.81 3kdkA1 LYS 624 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 3kdkA1 LYS 624 HG2 -0.05 0.04 -0.02 -0.04 1.46 1.39 3kdkA1 LYS 624 HG3 -0.05 0.09 -0.35 -0.04 1.46 1.12 3kdkA1 LYS 624 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 3kdkA1 LYS 624 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 3kdkA1 LYS 624 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.94 3kdkA1 LYS 624 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84