============================================================================= 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 -1.349 7.082 -3.175 -99.200 -91.000 HIS 14 0.900 13.453 -3.297 11.995 -99.200 -91.000 TYR 17 0.840 13.831 3.962 10.930 -99.200 -91.000 TYR 27 0.840 7.935 10.756 -0.816 -99.200 -91.000 HIS 32 0.900 8.846 9.694 19.024 -99.200 -91.000 TYR 40 0.840 4.933 22.883 18.533 -99.200 -91.000 TYR 42 0.840 -5.167 18.642 18.318 -99.200 -91.000 PHE 43 1.000 -2.125 18.534 22.165 -99.200 -91.000 PHE 63 1.000 -3.466 24.079 40.799 -99.200 -91.000 HIS 64 0.900 -3.831 25.789 48.744 -99.200 -91.000 TYR 65 0.840 0.596 28.891 42.982 -99.200 -91.000 HIS 76 0.900 4.015 36.941 34.089 -99.200 -91.000 PHE 86 1.000 -9.780 29.164 30.769 -99.200 -91.000 PHE 90 1.000 -11.935 30.762 48.862 -99.200 -91.000 TYR 95 0.840 -3.634 32.484 42.073 -99.200 -91.000 HIS 100 0.900 -10.315 20.634 31.503 -99.200 -91.000 TRP 103 1.040 -8.501 23.045 23.134 -99.200 -91.000 TRP6 103 1.020 -6.420 23.695 24.029 -99.200 -91.000 PHE 104 1.000 -5.626 22.373 29.178 -99.200 -91.000 HIS 146 0.900 6.508 -4.071 14.522 -99.200 -91.000 PHE 166 1.000 10.070 17.259 2.738 -99.200 -91.000 HIS 170 0.900 11.188 18.394 20.271 -99.200 -91.000 HIS 177 0.900 11.460 11.695 -2.801 -99.200 -91.000 HIS 178 0.900 16.964 7.260 -1.008 -99.200 -91.000 TYR 181 0.840 17.955 11.507 -13.105 -99.200 -91.000 PHE 187 1.000 18.847 -0.180 -6.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdgA1 MET 433 HA -0.00 -0.15 0.21 -0.75 4.52 3.83 3kdgA1 MET 433 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 3kdgA1 MET 433 HB3 0.02 0.06 0.01 -0.04 2.03 2.07 3kdgA1 MET 433 HG2 0.04 0.17 -0.16 -0.04 2.63 2.65 3kdgA1 MET 433 HG3 -0.01 -0.10 0.02 -0.04 2.56 2.43 3kdgA1 MET 433 HE3 0.17 0.05 -0.02 -0.04 2.10 2.26 3kdgA1 ASP 434 H 0.00 0.01 0.05 -0.55 8.40 7.92 3kdgA1 ASP 434 HA 0.01 0.03 0.47 -0.75 4.63 4.40 3kdgA1 ASP 434 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 3kdgA1 ASP 434 HB3 0.02 0.09 -0.09 -0.04 2.70 2.68 3kdgA1 ARG 435 H 0.01 0.06 0.15 -0.55 8.46 8.13 3kdgA1 ARG 435 HA 0.03 0.14 0.60 -0.75 4.34 4.35 3kdgA1 ARG 435 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 3kdgA1 ARG 435 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 3kdgA1 ARG 435 HG2 -0.03 0.11 -0.02 -0.04 1.67 1.69 3kdgA1 ARG 435 HG3 -0.01 0.13 0.11 -0.04 1.67 1.86 3kdgA1 ARG 435 HD2 -0.03 -0.14 -0.03 -0.04 3.22 2.98 3kdgA1 ARG 435 HD3 -0.03 0.13 -0.03 -0.04 3.22 3.25 3kdgA1 VAL 436 H 0.03 0.15 0.13 -0.55 8.24 8.00 3kdgA1 VAL 436 HA 0.04 0.00 0.44 -0.75 4.13 3.86 3kdgA1 VAL 436 HB -0.15 0.01 0.02 -0.04 2.12 1.96 3kdgA1 VAL 436 HG13 -0.23 0.05 -0.13 -0.04 0.97 0.61 3kdgA1 VAL 436 HG23 -0.05 -0.00 0.00 -0.04 0.95 0.85 3kdgA1 PRO 437 HA -0.05 0.11 0.43 -0.51 4.44 4.42 3kdgA1 PRO 437 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.18 3kdgA1 PRO 437 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 3kdgA1 PRO 437 HG2 0.05 -0.09 0.03 -0.04 2.03 1.98 3kdgA1 PRO 437 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 3kdgA1 PRO 437 HD2 -0.00 0.02 0.09 -0.04 3.68 3.74 3kdgA1 PRO 437 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 3kdgA1 ILE 438 H -0.09 0.05 0.11 -0.55 8.25 7.78 3kdgA1 ILE 438 HA -0.23 0.08 0.33 -0.75 4.18 3.61 3kdgA1 ILE 438 HB -0.15 -0.08 0.10 -0.04 1.89 1.71 3kdgA1 ILE 438 HG12 -0.12 0.06 0.04 -0.04 1.49 1.43 3kdgA1 ILE 438 HG13 -0.09 -0.01 0.10 -0.04 1.21 1.17 3kdgA1 ILE 438 HG23 -0.59 -0.00 -0.18 -0.04 0.93 0.12 3kdgA1 ILE 438 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 3kdgA1 MET 439 H -0.34 0.18 0.13 -0.55 8.47 7.89 3kdgA1 MET 439 HA -0.28 0.15 0.80 -0.75 4.52 4.43 3kdgA1 MET 439 HB2 -0.30 -0.01 -0.02 -0.04 2.15 1.77 3kdgA1 MET 439 HB3 -0.26 -0.07 -0.15 -0.04 2.03 1.51 3kdgA1 MET 439 HG2 -0.96 -0.08 -0.24 -0.04 2.63 1.31 3kdgA1 MET 439 HG3 -0.51 0.30 -0.27 -0.04 2.56 2.04 3kdgA1 MET 439 HE3 -0.31 0.02 -0.11 -0.04 2.10 1.66 3kdgA1 TYR 440 H 0.03 0.57 0.28 -0.55 8.29 8.62 3kdgA1 TYR 440 HA -0.01 0.19 0.92 -0.75 4.56 4.90 3kdgA1 TYR 440 HB2 0.02 0.04 0.16 -0.04 3.06 3.24 3kdgA1 TYR 440 HB3 0.01 0.05 0.05 -0.04 2.98 3.04 3kdgA1 TYR 440 HD2 0.01 0.05 0.05 -0.04 7.15 7.21 3kdgA1 TYR 440 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.74 3kdgA1 PRO 441 HA 0.05 0.07 0.53 -0.51 4.44 4.58 3kdgA1 PRO 441 HB2 0.04 0.01 -0.09 -0.04 2.28 2.21 3kdgA1 PRO 441 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 3kdgA1 PRO 441 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 3kdgA1 PRO 441 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 3kdgA1 PRO 441 HD2 0.15 0.10 0.27 -0.04 3.68 4.16 3kdgA1 PRO 441 HD3 0.03 0.15 0.13 -0.04 3.65 3.91 3kdgA1 ILE 442 H 0.06 0.70 0.52 -0.55 8.25 8.99 3kdgA1 ILE 442 HA 0.05 0.15 0.83 -0.75 4.18 4.46 3kdgA1 ILE 442 HB 0.06 -0.00 0.05 -0.04 1.89 1.95 3kdgA1 ILE 442 HG12 0.06 0.02 -0.04 -0.04 1.49 1.49 3kdgA1 ILE 442 HG13 0.09 0.00 -0.18 -0.04 1.21 1.08 3kdgA1 ILE 442 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3kdgA1 ILE 442 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.71 3kdgA1 GLY 443 H 0.04 0.41 0.38 -0.55 8.43 8.72 3kdgA1 GLY 443 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 3kdgA1 GLY 443 HA3 0.03 0.08 0.53 -0.51 4.01 4.15 3kdgA1 GLN 444 H 0.02 0.26 0.27 -0.55 8.47 8.49 3kdgA1 GLN 444 HA 0.02 0.20 1.04 -0.75 4.36 4.86 3kdgA1 GLN 444 HB2 -0.03 0.04 0.18 -0.04 2.15 2.30 3kdgA1 GLN 444 HB3 0.00 0.01 -0.09 -0.04 2.02 1.91 3kdgA1 GLN 444 HG2 0.01 0.19 0.02 -0.04 2.40 2.57 3kdgA1 GLN 444 HG3 0.02 -0.04 0.04 -0.04 2.39 2.36 3kdgA1 GLN 444 HE21 -0.17 -0.09 -0.09 -0.04 6.97 6.57 3kdgA1 GLN 444 HE22 0.05 0.07 -0.09 -0.04 7.69 7.68 3kdgA1 MET 445 H -0.02 0.60 0.38 -0.55 8.47 8.88 3kdgA1 MET 445 HA -0.01 0.13 0.67 -0.75 4.52 4.56 3kdgA1 MET 445 HB2 -0.29 0.03 0.09 -0.04 2.15 1.94 3kdgA1 MET 445 HB3 -0.06 0.11 -0.03 -0.04 2.03 2.01 3kdgA1 MET 445 HG2 0.01 0.02 0.01 -0.04 2.63 2.62 3kdgA1 MET 445 HG3 -0.08 -0.06 0.01 -0.04 2.56 2.39 3kdgA1 MET 445 HE3 -0.48 0.01 -0.05 -0.04 2.10 1.53 3kdgA1 HIS 446 H 0.09 0.22 0.15 -0.55 8.41 8.32 3kdgA1 HIS 446 HA -0.07 0.09 0.34 -0.75 4.63 4.24 3kdgA1 HIS 446 HB2 -0.01 0.06 -0.12 -0.04 3.26 3.16 3kdgA1 HIS 446 HB3 0.00 0.08 0.16 -0.04 3.20 3.40 3kdgA1 HIS 446 HD2 0.09 0.03 -0.02 -0.04 6.97 7.03 3kdgA1 HIS 446 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 3kdgA1 GLY 447 H -0.60 -0.04 -0.44 -0.55 8.43 6.80 3kdgA1 GLY 447 HA2 -0.18 -0.03 0.07 -0.51 4.01 3.36 3kdgA1 GLY 447 HA3 -0.03 0.30 0.15 -0.51 4.01 3.92 3kdgA1 THR 448 H -0.14 0.27 -0.14 -0.55 8.28 7.73 3kdgA1 THR 448 HA -0.20 0.17 1.00 -0.75 4.39 4.61 3kdgA1 THR 448 HB -0.34 -0.01 0.04 -0.04 4.32 3.97 3kdgA1 THR 448 HG23 -0.84 -0.03 -0.05 -0.04 1.22 0.26 3kdgA1 TYR 449 H -0.07 0.42 0.34 -0.55 8.29 8.43 3kdgA1 TYR 449 HA -0.01 0.31 1.25 -0.75 4.56 5.35 3kdgA1 TYR 449 HB2 -0.08 -0.06 0.07 -0.04 3.06 2.95 3kdgA1 TYR 449 HB3 -0.03 0.06 0.03 -0.04 2.98 3.00 3kdgA1 TYR 449 HD2 -0.07 0.01 -0.10 -0.04 7.15 6.95 3kdgA1 TYR 449 HE2 0.00 0.02 -0.05 -0.04 6.85 6.77 3kdgA1 ILE 450 H 0.10 0.78 0.44 -0.55 8.25 9.02 3kdgA1 ILE 450 HA 0.04 0.16 1.11 -0.75 4.18 4.73 3kdgA1 ILE 450 HB 0.03 0.01 0.12 -0.04 1.89 2.02 3kdgA1 ILE 450 HG12 0.01 0.02 0.01 -0.04 1.49 1.48 3kdgA1 ILE 450 HG13 0.01 -0.07 -0.20 -0.04 1.21 0.91 3kdgA1 ILE 450 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 3kdgA1 ILE 450 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3kdgA1 LEU 451 H 0.04 0.68 0.37 -0.55 8.37 8.91 3kdgA1 LEU 451 HA 0.07 0.33 1.08 -0.75 4.35 5.07 3kdgA1 LEU 451 HB2 0.04 -0.12 0.11 -0.04 1.64 1.63 3kdgA1 LEU 451 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 3kdgA1 LEU 451 HG 0.03 0.00 -0.08 -0.04 1.64 1.55 3kdgA1 LEU 451 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 3kdgA1 LEU 451 HD23 0.02 -0.04 -0.39 -0.04 0.89 0.45 3kdgA1 ALA 452 H 0.12 0.74 0.40 -0.55 8.40 9.11 3kdgA1 ALA 452 HA 0.09 0.11 0.95 -0.75 4.34 4.73 3kdgA1 ALA 452 HB3 0.03 -0.01 -0.19 -0.04 1.41 1.20 3kdgA1 GLN 453 H 0.15 0.65 0.36 -0.55 8.47 9.08 3kdgA1 GLN 453 HA 0.35 0.22 0.93 -0.75 4.36 5.10 3kdgA1 GLN 453 HB2 0.16 0.08 0.10 -0.04 2.15 2.45 3kdgA1 GLN 453 HB3 0.14 -0.03 -0.12 -0.04 2.02 1.97 3kdgA1 GLN 453 HG2 0.10 -0.01 -0.09 -0.04 2.40 2.35 3kdgA1 GLN 453 HG3 0.14 0.07 0.01 -0.04 2.39 2.58 3kdgA1 GLN 453 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.83 3kdgA1 GLN 453 HE22 0.10 0.07 -0.07 -0.04 7.69 7.74 3kdgA1 ASN 454 H 0.34 0.39 0.28 -0.55 8.53 8.99 3kdgA1 ASN 454 HA 0.27 0.17 0.19 -0.75 4.76 4.63 3kdgA1 ASN 454 HB2 0.17 -0.15 0.27 -0.04 2.88 3.14 3kdgA1 ASN 454 HB3 0.10 0.29 0.32 -0.04 2.79 3.46 3kdgA1 ASN 454 HD21 0.04 -0.02 -0.17 -0.04 7.03 6.84 3kdgA1 ASN 454 HD22 -0.12 0.45 -0.34 -0.04 7.74 7.70 3kdgA1 GLU 455 H 0.15 0.22 0.16 -0.55 8.60 8.59 3kdgA1 GLU 455 HA 0.10 0.00 0.36 -0.75 4.29 4.00 3kdgA1 GLU 455 HB2 0.09 0.00 0.16 -0.04 2.09 2.31 3kdgA1 GLU 455 HB3 0.09 0.00 0.03 -0.04 1.99 2.06 3kdgA1 GLU 455 HG2 0.06 -0.00 0.06 -0.04 2.34 2.43 3kdgA1 GLU 455 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 3kdgA1 ASN 456 H 0.18 0.08 -0.35 -0.55 8.53 7.89 3kdgA1 ASN 456 HA 0.13 0.11 0.56 -0.75 4.76 4.81 3kdgA1 ASN 456 HB2 0.22 0.04 -0.04 -0.04 2.88 3.06 3kdgA1 ASN 456 HB3 0.19 -0.01 -0.00 -0.04 2.79 2.93 3kdgA1 ASN 456 HD21 0.07 0.05 -0.02 -0.04 7.03 7.10 3kdgA1 ASN 456 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 3kdgA1 GLY 457 H 0.20 0.34 -0.15 -0.55 8.43 8.27 3kdgA1 GLY 457 HA2 0.07 0.04 0.27 -0.51 4.01 3.88 3kdgA1 GLY 457 HA3 0.02 0.14 0.93 -0.51 4.01 4.59 3kdgA1 LEU 458 H -0.12 0.69 0.30 -0.55 8.37 8.68 3kdgA1 LEU 458 HA 0.10 0.22 0.84 -0.75 4.35 4.75 3kdgA1 LEU 458 HB2 0.06 -0.02 0.06 -0.04 1.64 1.69 3kdgA1 LEU 458 HB3 0.02 -0.01 0.20 -0.04 1.64 1.81 3kdgA1 LEU 458 HG 0.02 -0.01 -0.32 -0.04 1.64 1.29 3kdgA1 LEU 458 HD13 0.08 0.05 0.05 -0.04 0.93 1.07 3kdgA1 LEU 458 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 3kdgA1 TYR 459 H 0.24 0.84 0.41 -0.55 8.29 9.23 3kdgA1 TYR 459 HA 0.08 0.24 1.05 -0.75 4.56 5.19 3kdgA1 TYR 459 HB2 0.02 -0.09 -0.02 -0.04 3.06 2.93 3kdgA1 TYR 459 HB3 -0.00 0.04 -0.13 -0.04 2.98 2.84 3kdgA1 TYR 459 HD2 0.03 0.03 -0.26 -0.04 7.15 6.90 3kdgA1 TYR 459 HE2 -0.10 -0.08 -0.20 -0.04 6.85 6.44 3kdgA1 ILE 460 H 0.03 0.83 0.36 -0.55 8.25 8.92 3kdgA1 ILE 460 HA 0.05 0.27 1.10 -0.75 4.18 4.84 3kdgA1 ILE 460 HB -0.06 -0.03 0.19 -0.04 1.89 1.94 3kdgA1 ILE 460 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 3kdgA1 ILE 460 HG13 -0.06 -0.05 -0.21 -0.04 1.21 0.85 3kdgA1 ILE 460 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3kdgA1 ILE 460 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 3kdgA1 ILE 461 H 0.09 0.60 0.35 -0.55 8.25 8.74 3kdgA1 ILE 461 HA 0.06 0.43 1.11 -0.75 4.18 5.03 3kdgA1 ILE 461 HB 0.04 -0.11 0.06 -0.04 1.89 1.84 3kdgA1 ILE 461 HG12 -0.01 0.10 -0.20 -0.04 1.49 1.34 3kdgA1 ILE 461 HG13 0.07 -0.14 -0.65 -0.04 1.21 0.44 3kdgA1 ILE 461 HG23 -0.00 0.01 -0.30 -0.04 0.93 0.60 3kdgA1 ILE 461 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.58 3kdgA1 ASP 462 H 0.10 0.60 0.26 -0.55 8.40 8.82 3kdgA1 ASP 462 HA 0.11 0.15 0.82 -0.75 4.63 4.95 3kdgA1 ASP 462 HB2 0.16 0.09 0.14 -0.04 2.71 3.06 3kdgA1 ASP 462 HB3 0.08 0.01 0.31 -0.04 2.70 3.06 3kdgA1 GLN 463 H -0.05 0.66 0.36 -0.55 8.47 8.89 3kdgA1 GLN 463 HA -0.00 0.04 0.17 -0.75 4.36 3.81 3kdgA1 GLN 463 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 3kdgA1 GLN 463 HB3 -0.02 0.02 -0.07 -0.04 2.02 1.90 3kdgA1 GLN 463 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.33 3kdgA1 GLN 463 HG3 0.01 -0.02 -0.25 -0.04 2.39 2.08 3kdgA1 GLN 463 HE21 0.01 0.18 -0.04 -0.04 6.97 7.08 3kdgA1 GLN 463 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 3kdgA1 HIS 464 H 0.06 0.16 -0.06 -0.55 8.41 8.02 3kdgA1 HIS 464 HA -0.01 0.13 0.53 -0.75 4.63 4.52 3kdgA1 HIS 464 HB2 -0.04 0.10 0.12 -0.04 3.26 3.39 3kdgA1 HIS 464 HB3 -0.04 -0.04 0.09 -0.04 3.20 3.17 3kdgA1 HIS 464 HD2 -0.00 -0.03 -0.15 -0.04 6.97 6.74 3kdgA1 HIS 464 HE1 0.00 0.08 -0.02 -0.04 7.75 7.77 3kdgA1 ALA 465 H 0.07 0.11 -0.12 -0.55 8.40 7.91 3kdgA1 ALA 465 HA -0.04 0.02 0.53 -0.75 4.34 4.09 3kdgA1 ALA 465 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 3kdgA1 ALA 466 H -0.01 0.55 -0.19 -0.55 8.40 8.20 3kdgA1 ALA 466 HA -0.04 0.06 0.41 -0.75 4.34 4.02 3kdgA1 ALA 466 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 3kdgA1 GLN 467 H -0.07 0.50 -0.15 -0.55 8.47 8.20 3kdgA1 GLN 467 HA -0.04 0.01 0.36 -0.75 4.36 3.94 3kdgA1 GLN 467 HB2 -0.10 0.10 0.18 -0.04 2.15 2.28 3kdgA1 GLN 467 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 3kdgA1 GLN 467 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 3kdgA1 GLN 467 HG3 -0.03 0.10 0.10 -0.04 2.39 2.53 3kdgA1 GLN 467 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.88 3kdgA1 GLN 467 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.56 3kdgA1 GLU 468 H -0.15 0.42 -0.26 -0.55 8.60 8.06 3kdgA1 GLU 468 HA -0.01 0.00 0.49 -0.75 4.29 4.02 3kdgA1 GLU 468 HB2 -0.05 0.00 0.19 -0.04 2.09 2.18 3kdgA1 GLU 468 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 3kdgA1 GLU 468 HG2 -0.59 0.30 0.08 -0.04 2.34 2.09 3kdgA1 GLU 468 HG3 -0.17 0.00 -0.01 -0.04 2.34 2.12 3kdgA1 ARG 469 H -0.02 0.57 -0.07 -0.55 8.46 8.39 3kdgA1 ARG 469 HA 0.04 -0.01 0.54 -0.75 4.34 4.16 3kdgA1 ARG 469 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 3kdgA1 ARG 469 HB3 -0.02 0.13 0.19 -0.04 1.80 2.05 3kdgA1 ARG 469 HG2 -0.01 0.11 -0.10 -0.04 1.67 1.63 3kdgA1 ARG 469 HG3 -0.00 -0.01 -0.27 -0.04 1.67 1.35 3kdgA1 ARG 469 HD2 0.02 -0.20 -0.05 -0.04 3.22 2.94 3kdgA1 ARG 469 HD3 0.05 -0.11 0.10 -0.04 3.22 3.23 3kdgA1 ILE 470 H -0.01 0.58 -0.10 -0.55 8.25 8.18 3kdgA1 ILE 470 HA -0.00 0.04 0.35 -0.75 4.18 3.81 3kdgA1 ILE 470 HB -0.03 0.05 0.13 -0.04 1.89 1.99 3kdgA1 ILE 470 HG12 -0.04 0.04 -0.28 -0.04 1.49 1.17 3kdgA1 ILE 470 HG13 -0.03 0.04 -0.01 -0.04 1.21 1.16 3kdgA1 ILE 470 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.67 3kdgA1 ILE 470 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 3kdgA1 LYS 471 H 0.03 0.59 -0.08 -0.55 8.42 8.42 3kdgA1 LYS 471 HA 0.00 0.01 0.43 -0.75 4.32 4.01 3kdgA1 LYS 471 HB2 0.09 0.13 0.25 -0.04 1.87 2.30 3kdgA1 LYS 471 HB3 0.25 0.00 0.02 -0.04 1.79 2.02 3kdgA1 LYS 471 HG2 0.05 -0.06 0.07 -0.04 1.46 1.48 3kdgA1 LYS 471 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 3kdgA1 LYS 471 HD2 0.24 0.07 0.08 -0.04 1.69 2.04 3kdgA1 LYS 471 HD3 0.11 -0.04 0.03 -0.04 1.68 1.74 3kdgA1 LYS 471 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 3kdgA1 LYS 471 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 3kdgA1 TYR 472 H 0.20 0.60 -0.09 -0.55 8.29 8.45 3kdgA1 TYR 472 HA 0.15 0.06 0.40 -0.75 4.56 4.42 3kdgA1 TYR 472 HB2 0.02 0.02 0.15 -0.04 3.06 3.20 3kdgA1 TYR 472 HB3 -0.00 0.06 0.20 -0.04 2.98 3.19 3kdgA1 TYR 472 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.02 3kdgA1 TYR 472 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 3kdgA1 GLU 473 H 0.11 0.51 -0.09 -0.55 8.60 8.58 3kdgA1 GLU 473 HA -0.14 -0.01 0.39 -0.75 4.29 3.78 3kdgA1 GLU 473 HB2 0.01 0.12 0.11 -0.04 2.09 2.29 3kdgA1 GLU 473 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 3kdgA1 GLU 473 HG2 0.16 -0.05 0.04 -0.04 2.34 2.46 3kdgA1 GLU 473 HG3 0.11 0.28 0.15 -0.04 2.34 2.84 3kdgA1 TYR 474 H 0.03 0.44 -0.28 -0.55 8.29 7.92 3kdgA1 TYR 474 HA -0.23 0.00 0.51 -0.75 4.56 4.08 3kdgA1 TYR 474 HB2 -0.23 0.02 0.12 -0.04 3.06 2.93 3kdgA1 TYR 474 HB3 -0.38 0.18 0.23 -0.04 2.98 2.96 3kdgA1 TYR 474 HD2 -1.08 0.03 -0.04 -0.04 7.15 6.02 3kdgA1 TYR 474 HE2 -0.39 0.02 -0.03 -0.04 6.85 6.42 3kdgA1 PHE 475 H -0.03 0.58 0.02 -0.55 8.34 8.36 3kdgA1 PHE 475 HA -0.43 0.02 0.48 -0.75 4.62 3.94 3kdgA1 PHE 475 HB2 -0.09 0.13 0.19 -0.04 3.15 3.34 3kdgA1 PHE 475 HB3 -0.07 -0.07 0.07 -0.04 3.06 2.94 3kdgA1 PHE 475 HD2 0.12 0.03 -0.01 -0.04 7.28 7.38 3kdgA1 PHE 475 HE2 0.26 0.11 -0.01 -0.04 7.38 7.70 3kdgA1 PHE 475 HZ 0.16 -0.04 -0.02 -0.04 7.32 7.37 3kdgA1 ARG 476 H -0.34 0.78 0.00 -0.55 8.46 8.34 3kdgA1 ARG 476 HA -0.24 0.03 0.47 -0.75 4.34 3.85 3kdgA1 ARG 476 HB2 -1.05 0.02 0.08 -0.04 1.90 0.90 3kdgA1 ARG 476 HB3 -0.39 0.01 0.08 -0.04 1.80 1.46 3kdgA1 ARG 476 HG2 -0.09 -0.05 -0.04 -0.04 1.67 1.45 3kdgA1 ARG 476 HG3 -0.13 -0.00 -0.17 -0.04 1.67 1.33 3kdgA1 ARG 476 HD2 -0.13 0.02 0.09 -0.04 3.22 3.16 3kdgA1 ARG 476 HD3 -0.09 0.02 -0.10 -0.04 3.22 3.01 3kdgA1 GLU 477 H -0.28 0.55 -0.22 -0.55 8.60 8.11 3kdgA1 GLU 477 HA -0.18 -0.00 0.49 -0.75 4.29 3.84 3kdgA1 GLU 477 HB2 -0.18 0.03 0.16 -0.04 2.09 2.05 3kdgA1 GLU 477 HB3 -0.33 0.13 0.19 -0.04 1.99 1.94 3kdgA1 GLU 477 HG2 -0.24 -0.02 -0.16 -0.04 2.34 1.88 3kdgA1 GLU 477 HG3 -0.15 -0.05 0.04 -0.04 2.34 2.13 3kdgA1 LYS 478 H -0.61 0.53 -0.07 -0.55 8.42 7.71 3kdgA1 LYS 478 HA -0.74 -0.06 0.36 -0.75 4.32 3.12 3kdgA1 LYS 478 HB2 -1.07 0.10 0.21 -0.04 1.87 1.07 3kdgA1 LYS 478 HB3 -3.04 -0.07 -0.02 -0.04 1.79 -1.38 3kdgA1 LYS 478 HG2 -1.30 0.31 0.11 -0.04 1.46 0.54 3kdgA1 LYS 478 HG3 -1.25 -0.03 -0.01 -0.04 1.46 0.13 3kdgA1 LYS 478 HD2 -1.36 -0.07 0.02 -0.04 1.69 0.24 3kdgA1 LYS 478 HD3 -0.74 -0.03 0.01 -0.04 1.68 0.88 3kdgA1 LYS 478 HE2 -0.67 0.03 0.00 -0.04 2.99 2.31 3kdgA1 LYS 478 HE3 -0.43 0.01 -0.01 -0.04 2.99 2.52 3kdgA1 VAL 479 H -0.35 0.61 -0.08 -0.55 8.24 7.86 3kdgA1 VAL 479 HA 0.23 0.05 0.34 -0.75 4.13 4.00 3kdgA1 VAL 479 HB 0.15 -0.04 0.16 -0.04 2.12 2.34 3kdgA1 VAL 479 HG13 0.20 0.06 0.03 -0.04 0.97 1.22 3kdgA1 VAL 479 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.89 3kdgA1 GLY 480 H -0.15 0.33 -0.59 -0.55 8.43 7.47 3kdgA1 GLY 480 HA2 -0.01 -0.01 0.57 -0.51 4.01 4.05 3kdgA1 GLY 480 HA3 -0.06 -0.05 0.30 -0.51 4.01 3.69 3kdgA1 GLU 481 H -0.08 0.49 -0.20 -0.55 8.60 8.27 3kdgA1 GLU 481 HA -0.02 -0.07 0.37 -0.75 4.29 3.82 3kdgA1 GLU 481 HB2 -0.00 0.22 0.12 -0.04 2.09 2.39 3kdgA1 GLU 481 HB3 0.03 -0.19 -0.05 -0.04 1.99 1.73 3kdgA1 GLU 481 HG2 -0.08 -0.09 0.00 -0.04 2.34 2.13 3kdgA1 GLU 481 HG3 -0.17 0.26 0.03 -0.04 2.34 2.42 3kdgA1 VAL 482 H 0.03 0.01 0.15 -0.55 8.24 7.88 3kdgA1 VAL 482 HA 0.06 0.19 0.34 -0.75 4.13 3.96 3kdgA1 VAL 482 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 3kdgA1 VAL 482 HG13 0.02 0.01 0.06 -0.04 0.97 1.01 3kdgA1 VAL 482 HG23 0.02 -0.01 0.07 -0.04 0.95 0.98 3kdgA1 GLU 483 H 0.06 0.01 -0.11 -0.55 8.60 8.01 3kdgA1 GLU 483 HA 0.07 0.28 0.89 -0.75 4.29 4.78 3kdgA1 GLU 483 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 3kdgA1 GLU 483 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 3kdgA1 GLU 483 HG2 0.02 0.10 -0.04 -0.04 2.34 2.37 3kdgA1 GLU 483 HG3 0.03 -0.07 -0.44 -0.04 2.34 1.81 3kdgA1 PRO 484 HA 0.25 -0.00 0.36 -0.51 4.44 4.54 3kdgA1 PRO 484 HB2 0.15 -0.02 -0.10 -0.04 2.28 2.28 3kdgA1 PRO 484 HB3 0.65 0.10 0.02 -0.04 2.02 2.75 3kdgA1 PRO 484 HG2 0.19 -0.06 -0.11 -0.04 2.03 2.01 3kdgA1 PRO 484 HG3 0.30 0.14 -0.06 -0.04 2.03 2.37 3kdgA1 PRO 484 HD2 0.15 0.17 0.02 -0.04 3.68 3.98 3kdgA1 PRO 484 HD3 0.22 0.32 -0.29 -0.04 3.65 3.86 3kdgA1 GLU 485 H 0.18 0.08 0.17 -0.55 8.60 8.48 3kdgA1 GLU 485 HA 0.01 0.11 0.72 -0.75 4.29 4.38 3kdgA1 GLU 485 HB2 0.09 -0.08 0.19 -0.04 2.09 2.25 3kdgA1 GLU 485 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 3kdgA1 GLU 485 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3kdgA1 GLU 485 HG3 0.07 0.01 0.07 -0.04 2.34 2.46 3kdgA1 VAL 486 H -0.06 0.16 0.14 -0.55 8.24 7.93 3kdgA1 VAL 486 HA -0.16 0.20 0.71 -0.75 4.13 4.13 3kdgA1 VAL 486 HB -0.14 -0.03 0.03 -0.04 2.12 1.95 3kdgA1 VAL 486 HG13 -0.16 -0.04 -0.30 -0.04 0.97 0.43 3kdgA1 VAL 486 HG23 -0.16 0.05 -0.26 -0.04 0.95 0.54 3kdgA1 GLN 487 H -0.36 1.05 0.31 -0.55 8.47 8.92 3kdgA1 GLN 487 HA -0.16 0.13 0.99 -0.75 4.36 4.56 3kdgA1 GLN 487 HB2 -0.42 0.05 -0.03 -0.04 2.15 1.71 3kdgA1 GLN 487 HB3 -0.50 -0.01 -0.03 -0.04 2.02 1.45 3kdgA1 GLN 487 HG2 -0.09 0.01 0.07 -0.04 2.40 2.35 3kdgA1 GLN 487 HG3 -0.08 -0.03 -0.04 -0.04 2.39 2.19 3kdgA1 GLN 487 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 3kdgA1 GLN 487 HE22 -0.02 0.00 0.01 -0.04 7.69 7.65 3kdgA1 GLU 488 H -0.11 0.13 0.08 -0.55 8.60 8.15 3kdgA1 GLU 488 HA -0.08 0.14 0.68 -0.75 4.29 4.28 3kdgA1 GLU 488 HB2 -0.06 -0.06 0.12 -0.04 2.09 2.06 3kdgA1 GLU 488 HB3 -0.04 0.06 -0.08 -0.04 1.99 1.89 3kdgA1 GLU 488 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 3kdgA1 GLU 488 HG3 -0.03 0.10 0.05 -0.04 2.34 2.42 3kdgA1 MET 489 H -0.01 0.70 0.32 -0.55 8.47 8.93 3kdgA1 MET 489 HA 0.03 0.07 0.72 -0.75 4.52 4.59 3kdgA1 MET 489 HB2 0.05 0.06 -0.05 -0.04 2.15 2.17 3kdgA1 MET 489 HB3 0.05 0.06 -0.13 -0.04 2.03 1.97 3kdgA1 MET 489 HG2 0.18 -0.08 -0.05 -0.04 2.63 2.64 3kdgA1 MET 489 HG3 0.17 0.06 -0.21 -0.04 2.56 2.53 3kdgA1 MET 489 HE3 0.15 -0.01 -0.41 -0.04 2.10 1.79 3kdgA1 ILE 490 H 0.03 0.10 0.12 -0.55 8.25 7.95 3kdgA1 ILE 490 HA 0.00 0.07 0.44 -0.75 4.18 3.94 3kdgA1 ILE 490 HB 0.02 -0.07 0.16 -0.04 1.89 1.95 3kdgA1 ILE 490 HG12 0.02 0.01 0.09 -0.04 1.49 1.56 3kdgA1 ILE 490 HG13 0.01 -0.01 0.05 -0.04 1.21 1.22 3kdgA1 ILE 490 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 3kdgA1 ILE 490 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3kdgA1 VAL 491 H 0.01 0.06 -0.08 -0.55 8.24 7.69 3kdgA1 VAL 491 HA -0.01 0.25 0.88 -0.75 4.13 4.50 3kdgA1 VAL 491 HB -0.00 -0.09 0.07 -0.04 2.12 2.05 3kdgA1 VAL 491 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.85 3kdgA1 VAL 491 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 3kdgA1 PRO 492 HA 0.02 0.10 0.58 -0.51 4.44 4.64 3kdgA1 PRO 492 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.23 3kdgA1 PRO 492 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3kdgA1 PRO 492 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.00 3kdgA1 PRO 492 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 3kdgA1 PRO 492 HD2 -0.02 0.04 0.21 -0.04 3.68 3.88 3kdgA1 PRO 492 HD3 -0.01 0.25 0.13 -0.04 3.65 3.99 3kdgA1 LEU 493 H 0.03 0.57 0.37 -0.55 8.37 8.79 3kdgA1 LEU 493 HA -0.14 0.12 0.73 -0.75 4.35 4.30 3kdgA1 LEU 493 HB2 0.13 -0.04 0.09 -0.04 1.64 1.78 3kdgA1 LEU 493 HB3 -0.26 0.00 0.06 -0.04 1.64 1.40 3kdgA1 LEU 493 HG 0.06 0.08 0.04 -0.04 1.64 1.78 3kdgA1 LEU 493 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.98 3kdgA1 LEU 493 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3kdgA1 THR 494 H -0.47 0.21 0.21 -0.55 8.28 7.69 3kdgA1 THR 494 HA -0.18 0.28 1.06 -0.75 4.39 4.79 3kdgA1 THR 494 HB -0.29 -0.05 0.02 -0.04 4.32 3.96 3kdgA1 THR 494 HG23 -0.31 0.00 -0.02 -0.04 1.22 0.84 3kdgA1 PHE 495 H -0.14 0.69 0.30 -0.55 8.34 8.64 3kdgA1 PHE 495 HA -0.35 0.11 0.78 -0.75 4.62 4.40 3kdgA1 PHE 495 HB2 0.12 -0.04 -0.05 -0.04 3.15 3.13 3kdgA1 PHE 495 HB3 -0.26 0.02 -0.06 -0.04 3.06 2.72 3kdgA1 PHE 495 HD2 -0.01 -0.01 -0.21 -0.04 7.28 7.02 3kdgA1 PHE 495 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 3kdgA1 PHE 495 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 3kdgA1 HIS 496 H -0.30 0.20 0.17 -0.55 8.41 7.94 3kdgA1 HIS 496 HA -0.08 0.21 1.11 -0.75 4.63 5.12 3kdgA1 HIS 496 HB2 -0.09 -0.03 0.05 -0.04 3.26 3.15 3kdgA1 HIS 496 HB3 -0.05 0.07 0.07 -0.04 3.20 3.25 3kdgA1 HIS 496 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.90 3kdgA1 HIS 496 HE1 -0.10 0.02 -0.09 -0.04 7.75 7.53 3kdgA1 TYR 497 H 0.15 0.80 0.42 -0.55 8.29 9.11 3kdgA1 TYR 497 HA 0.11 0.12 0.96 -0.75 4.56 5.00 3kdgA1 TYR 497 HB2 0.15 0.09 0.02 -0.04 3.06 3.28 3kdgA1 TYR 497 HB3 0.11 -0.25 0.10 -0.04 2.98 2.90 3kdgA1 TYR 497 HD2 0.27 -0.00 -0.16 -0.04 7.15 7.21 3kdgA1 TYR 497 HE2 0.17 0.01 -0.18 -0.04 6.85 6.81 3kdgA1 SER 498 H 0.22 0.07 0.21 -0.55 8.46 8.40 3kdgA1 SER 498 HA 0.09 0.24 0.64 -0.75 4.49 4.70 3kdgA1 SER 498 HB2 0.06 0.02 0.24 -0.04 3.95 4.22 3kdgA1 SER 498 HB3 0.08 0.15 0.18 -0.04 3.93 4.31 3kdgA1 THR 499 H 0.05 0.21 0.19 -0.55 8.28 8.18 3kdgA1 THR 499 HA 0.05 0.14 0.49 -0.75 4.39 4.31 3kdgA1 THR 499 HB 0.03 0.02 0.14 -0.04 4.32 4.48 3kdgA1 THR 499 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 3kdgA1 ASN 500 H 0.05 -0.01 -0.15 -0.55 8.53 7.87 3kdgA1 ASN 500 HA 0.03 0.19 0.53 -0.75 4.76 4.76 3kdgA1 ASN 500 HB2 0.04 -0.02 0.05 -0.04 2.88 2.91 3kdgA1 ASN 500 HB3 0.03 0.11 0.05 -0.04 2.79 2.93 3kdgA1 ASN 500 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 3kdgA1 ASN 500 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 3kdgA1 GLU 501 H 0.07 -0.05 -0.13 -0.55 8.60 7.95 3kdgA1 GLU 501 HA -0.01 0.17 0.41 -0.75 4.29 4.11 3kdgA1 GLU 501 HB2 0.17 -0.16 0.19 -0.04 2.09 2.25 3kdgA1 GLU 501 HB3 -0.02 0.12 0.01 -0.04 1.99 2.05 3kdgA1 GLU 501 HG2 0.04 0.13 0.03 -0.04 2.34 2.49 3kdgA1 GLU 501 HG3 0.07 -0.12 0.08 -0.04 2.34 2.34 3kdgA1 ALA 502 H 0.12 0.51 -0.08 -0.55 8.40 8.41 3kdgA1 ALA 502 HA 0.17 0.05 0.24 -0.75 4.34 4.03 3kdgA1 ALA 502 HB3 0.14 0.03 0.02 -0.04 1.41 1.56 3kdgA1 LEU 503 H 0.05 0.14 -0.88 -0.55 8.37 7.14 3kdgA1 LEU 503 HA 0.07 0.05 0.47 -0.75 4.35 4.17 3kdgA1 LEU 503 HB2 0.04 0.17 0.11 -0.04 1.64 1.92 3kdgA1 LEU 503 HB3 0.04 0.14 0.10 -0.04 1.64 1.87 3kdgA1 LEU 503 HG 0.04 -0.00 -0.08 -0.04 1.64 1.55 3kdgA1 LEU 503 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 3kdgA1 LEU 503 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 3kdgA1 ILE 504 H 0.02 0.38 0.01 -0.55 8.25 8.10 3kdgA1 ILE 504 HA 0.07 0.05 0.52 -0.75 4.18 4.06 3kdgA1 ILE 504 HB -0.06 0.08 0.23 -0.04 1.89 2.09 3kdgA1 ILE 504 HG12 0.00 0.02 0.12 -0.04 1.49 1.59 3kdgA1 ILE 504 HG13 0.00 0.09 0.17 -0.04 1.21 1.44 3kdgA1 ILE 504 HG23 -0.17 0.03 -0.17 -0.04 0.93 0.58 3kdgA1 ILE 504 HD13 -0.03 -0.02 0.06 -0.04 0.88 0.85 3kdgA1 ILE 505 H -0.06 0.54 -0.17 -0.55 8.25 8.01 3kdgA1 ILE 505 HA -0.10 0.02 0.22 -0.75 4.18 3.56 3kdgA1 ILE 505 HB -0.07 0.09 -0.03 -0.04 1.89 1.83 3kdgA1 ILE 505 HG12 -0.32 0.01 -0.08 -0.04 1.49 1.05 3kdgA1 ILE 505 HG13 -0.28 0.10 -0.07 -0.04 1.21 0.92 3kdgA1 ILE 505 HG23 -0.47 -0.01 -0.22 -0.04 0.93 0.19 3kdgA1 ILE 505 HD13 -0.88 -0.03 -0.20 -0.04 0.88 -0.26 3kdgA1 GLU 506 H 0.07 0.28 -0.59 -0.55 8.60 7.81 3kdgA1 GLU 506 HA 0.07 0.01 0.32 -0.75 4.29 3.93 3kdgA1 GLU 506 HB2 0.11 0.20 0.20 -0.04 2.09 2.56 3kdgA1 GLU 506 HB3 0.06 0.05 0.10 -0.04 1.99 2.16 3kdgA1 GLU 506 HG2 0.08 -0.04 0.02 -0.04 2.34 2.35 3kdgA1 GLU 506 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 3kdgA1 GLN 507 H 0.08 0.46 -0.07 -0.55 8.47 8.40 3kdgA1 GLN 507 HA -0.02 0.03 0.56 -0.75 4.36 4.18 3kdgA1 GLN 507 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 3kdgA1 GLN 507 HB3 0.08 0.20 0.20 -0.04 2.02 2.45 3kdgA1 GLN 507 HG2 -0.32 -0.04 -0.12 -0.04 2.40 1.88 3kdgA1 GLN 507 HG3 -0.10 -0.05 0.09 -0.04 2.39 2.29 3kdgA1 GLN 507 HE21 -0.08 -0.00 0.04 -0.04 6.97 6.88 3kdgA1 GLN 507 HE22 -0.23 -0.05 0.02 -0.04 7.69 7.38 3kdgA1 HIS 508 H 0.17 0.36 -0.38 -0.55 8.41 8.01 3kdgA1 HIS 508 HA -0.02 0.09 0.69 -0.75 4.63 4.63 3kdgA1 HIS 508 HB2 -0.06 0.11 0.03 -0.04 3.26 3.29 3kdgA1 HIS 508 HB3 -0.05 -0.14 0.15 -0.04 3.20 3.12 3kdgA1 HIS 508 HD2 -0.02 0.01 0.03 -0.04 6.97 6.93 3kdgA1 HIS 508 HE1 -0.02 0.10 0.13 -0.04 7.75 7.92 3kdgA1 LYS 509 H 0.02 0.37 -0.51 -0.55 8.42 7.74 3kdgA1 LYS 509 HA -0.02 0.04 0.35 -0.75 4.32 3.93 3kdgA1 LYS 509 HB2 0.01 0.13 0.15 -0.04 1.87 2.13 3kdgA1 LYS 509 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 3kdgA1 LYS 509 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 3kdgA1 LYS 509 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 3kdgA1 LYS 509 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3kdgA1 LYS 509 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 3kdgA1 LYS 509 HE2 0.07 0.01 0.04 -0.04 2.99 3.06 3kdgA1 LYS 509 HE3 0.06 0.03 0.01 -0.04 2.99 3.04 3kdgA1 GLN 510 H 0.00 0.17 -0.25 -0.55 8.47 7.85 3kdgA1 GLN 510 HA 0.03 0.11 0.48 -0.75 4.36 4.23 3kdgA1 GLN 510 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3kdgA1 GLN 510 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 3kdgA1 GLN 510 HG2 0.01 0.02 0.04 -0.04 2.40 2.42 3kdgA1 GLN 510 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 3kdgA1 GLN 510 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.93 3kdgA1 GLN 510 HE22 -0.02 0.07 0.08 -0.04 7.69 7.77 3kdgA1 GLU 511 H 0.02 0.13 -0.18 -0.55 8.60 8.02 3kdgA1 GLU 511 HA 0.03 0.03 0.38 -0.75 4.29 3.98 3kdgA1 GLU 511 HB2 0.08 0.15 0.16 -0.04 2.09 2.45 3kdgA1 GLU 511 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 3kdgA1 GLU 511 HG2 0.08 0.04 -0.07 -0.04 2.34 2.35 3kdgA1 GLU 511 HG3 0.02 -0.08 0.02 -0.04 2.34 2.27 3kdgA1 LEU 512 H 0.01 0.55 -0.02 -0.55 8.37 8.36 3kdgA1 LEU 512 HA -0.04 -0.00 0.35 -0.75 4.35 3.90 3kdgA1 LEU 512 HB2 -0.06 0.10 0.09 -0.04 1.64 1.72 3kdgA1 LEU 512 HB3 -0.11 -0.04 0.00 -0.04 1.64 1.45 3kdgA1 LEU 512 HG -0.04 0.01 0.02 -0.04 1.64 1.59 3kdgA1 LEU 512 HD13 -0.15 -0.00 -0.11 -0.04 0.93 0.63 3kdgA1 LEU 512 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.61 3kdgA1 GLU 513 H 0.01 0.37 -0.35 -0.55 8.60 8.08 3kdgA1 GLU 513 HA 0.01 0.10 0.37 -0.75 4.29 4.01 3kdgA1 GLU 513 HB2 0.08 0.21 0.25 -0.04 2.09 2.59 3kdgA1 GLU 513 HB3 0.08 0.19 0.19 -0.04 1.99 2.41 3kdgA1 GLU 513 HG2 0.25 0.02 -0.10 -0.04 2.34 2.48 3kdgA1 GLU 513 HG3 0.32 -0.06 0.03 -0.04 2.34 2.59 3kdgA1 SER 514 H 0.04 0.38 -0.20 -0.55 8.46 8.13 3kdgA1 SER 514 HA 0.10 0.10 0.42 -0.75 4.49 4.36 3kdgA1 SER 514 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 3kdgA1 SER 514 HB3 0.05 -0.05 0.13 -0.04 3.93 4.03 3kdgA1 VAL 515 H 0.01 0.27 -0.36 -0.55 8.24 7.61 3kdgA1 VAL 515 HA 0.14 0.22 0.73 -0.75 4.13 4.47 3kdgA1 VAL 515 HB 0.01 0.02 0.07 -0.04 2.12 2.17 3kdgA1 VAL 515 HG13 0.05 -0.03 -0.00 -0.04 0.97 0.94 3kdgA1 VAL 515 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.78 3kdgA1 GLY 516 H -0.14 0.36 -0.37 -0.55 8.43 7.72 3kdgA1 GLY 516 HA2 -0.57 0.04 0.21 -0.51 4.01 3.18 3kdgA1 GLY 516 HA3 -0.20 0.10 0.67 -0.51 4.01 4.07 3kdgA1 VAL 517 H -0.27 0.57 -0.02 -0.55 8.24 7.97 3kdgA1 VAL 517 HA -0.27 0.10 0.79 -0.75 4.13 4.00 3kdgA1 VAL 517 HB -0.14 -0.02 0.03 -0.04 2.12 1.94 3kdgA1 VAL 517 HG13 -0.15 -0.04 -0.21 -0.04 0.97 0.53 3kdgA1 VAL 517 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.74 3kdgA1 PHE 518 H -0.16 0.24 0.06 -0.55 8.34 7.92 3kdgA1 PHE 518 HA -0.02 0.20 0.76 -0.75 4.62 4.81 3kdgA1 PHE 518 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 3kdgA1 PHE 518 HB3 -0.01 -0.01 0.02 -0.04 3.06 3.02 3kdgA1 PHE 518 HD2 -0.07 0.02 -0.22 -0.04 7.28 6.98 3kdgA1 PHE 518 HE2 -0.11 0.02 -0.14 -0.04 7.38 7.11 3kdgA1 PHE 518 HZ -0.07 0.05 -0.10 -0.04 7.32 7.17 3kdgA1 LEU 519 H 0.03 0.26 -0.04 -0.55 8.37 8.07 3kdgA1 LEU 519 HA 0.10 0.13 0.43 -0.75 4.35 4.25 3kdgA1 LEU 519 HB2 -0.11 0.03 0.03 -0.04 1.64 1.55 3kdgA1 LEU 519 HB3 -0.14 -0.04 -0.14 -0.04 1.64 1.28 3kdgA1 LEU 519 HG -0.15 -0.01 -0.22 -0.04 1.64 1.22 3kdgA1 LEU 519 HD13 -0.51 0.00 -0.13 -0.04 0.93 0.25 3kdgA1 LEU 519 HD23 -0.12 0.00 -0.23 -0.04 0.89 0.50 3kdgA1 GLU 520 H 0.22 0.58 0.35 -0.55 8.60 9.20 3kdgA1 GLU 520 HA 0.15 0.13 0.89 -0.75 4.29 4.70 3kdgA1 GLU 520 HB2 0.11 0.03 -0.01 -0.04 2.09 2.19 3kdgA1 GLU 520 HB3 0.15 0.03 0.16 -0.04 1.99 2.28 3kdgA1 GLU 520 HG2 0.16 0.07 -0.36 -0.04 2.34 2.17 3kdgA1 GLU 520 HG3 0.10 -0.00 -0.01 -0.04 2.34 2.39 3kdgA1 SER 521 H 0.19 0.15 0.08 -0.55 8.46 8.34 3kdgA1 SER 521 HA 0.15 0.16 0.53 -0.75 4.49 4.57 3kdgA1 SER 521 HB2 0.09 -0.02 0.18 -0.04 3.95 4.15 3kdgA1 SER 521 HB3 0.03 -0.02 0.03 -0.04 3.93 3.93 3kdgA1 PHE 522 H 0.14 0.46 0.08 -0.55 8.34 8.46 3kdgA1 PHE 522 HA 0.02 0.12 0.54 -0.75 4.62 4.54 3kdgA1 PHE 522 HB2 0.04 0.06 -0.04 -0.04 3.15 3.17 3kdgA1 PHE 522 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 3kdgA1 PHE 522 HD2 0.03 0.00 -0.10 -0.04 7.28 7.16 3kdgA1 PHE 522 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3kdgA1 PHE 522 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 3kdgA1 GLY 523 H -0.11 0.14 -0.08 -0.55 8.43 7.84 3kdgA1 GLY 523 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 3kdgA1 GLY 523 HA3 0.05 0.15 0.54 -0.51 4.01 4.24 3kdgA1 SER 524 H 0.02 0.18 0.14 -0.55 8.46 8.25 3kdgA1 SER 524 HA -0.02 0.09 0.55 -0.75 4.49 4.36 3kdgA1 SER 524 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 3kdgA1 SER 524 HB3 0.01 0.03 0.10 -0.04 3.93 4.04 3kdgA1 ASN 525 H -0.05 0.20 0.19 -0.55 8.53 8.33 3kdgA1 ASN 525 HA -0.01 -0.02 0.26 -0.75 4.76 4.23 3kdgA1 ASN 525 HB2 0.06 0.25 0.06 -0.04 2.88 3.21 3kdgA1 ASN 525 HB3 0.13 0.03 -0.13 -0.04 2.79 2.78 3kdgA1 ASN 525 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 3kdgA1 ASN 525 HD22 0.05 0.06 -0.23 -0.04 7.74 7.58 3kdgA1 SER 526 H -0.19 0.21 -0.51 -0.55 8.46 7.43 3kdgA1 SER 526 HA 0.01 0.21 1.05 -0.75 4.49 5.00 3kdgA1 SER 526 HB2 0.12 0.25 -0.09 -0.04 3.95 4.19 3kdgA1 SER 526 HB3 0.18 0.01 0.03 -0.04 3.93 4.11 3kdgA1 TYR 527 H 0.11 0.73 0.36 -0.55 8.29 8.95 3kdgA1 TYR 527 HA 0.17 0.15 0.93 -0.75 4.56 5.05 3kdgA1 TYR 527 HB2 0.28 -0.02 -0.10 -0.04 3.06 3.18 3kdgA1 TYR 527 HB3 0.17 -0.02 -0.12 -0.04 2.98 2.98 3kdgA1 TYR 527 HD2 0.36 -0.00 -0.32 -0.04 7.15 7.14 3kdgA1 TYR 527 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.66 3kdgA1 ILE 528 H 0.27 0.72 0.36 -0.55 8.25 9.06 3kdgA1 ILE 528 HA 0.12 0.27 1.04 -0.75 4.18 4.85 3kdgA1 ILE 528 HB 0.14 -0.01 0.07 -0.04 1.89 2.05 3kdgA1 ILE 528 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 3kdgA1 ILE 528 HG13 0.14 -0.09 -0.27 -0.04 1.21 0.95 3kdgA1 ILE 528 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 3kdgA1 ILE 528 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 3kdgA1 VAL 529 H 0.14 0.59 0.18 -0.55 8.24 8.60 3kdgA1 VAL 529 HA 0.15 0.32 0.90 -0.75 4.13 4.75 3kdgA1 VAL 529 HB 0.27 -0.08 0.06 -0.04 2.12 2.33 3kdgA1 VAL 529 HG13 0.15 0.00 -0.07 -0.04 0.97 1.01 3kdgA1 VAL 529 HG23 0.20 0.01 -0.37 -0.04 0.95 0.74 3kdgA1 ARG 530 H 0.10 0.24 0.17 -0.55 8.46 8.42 3kdgA1 ARG 530 HA 0.05 0.14 0.89 -0.75 4.34 4.67 3kdgA1 ARG 530 HB2 0.03 0.04 0.02 -0.04 1.90 1.94 3kdgA1 ARG 530 HB3 0.02 0.02 0.12 -0.04 1.80 1.91 3kdgA1 ARG 530 HG2 0.04 0.03 -0.10 -0.04 1.67 1.60 3kdgA1 ARG 530 HG3 0.07 -0.04 -0.17 -0.04 1.67 1.49 3kdgA1 ARG 530 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 3kdgA1 ARG 530 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 3kdgA1 CYS 531 H 0.11 0.17 0.13 -0.55 8.50 8.37 3kdgA1 CYS 531 HA -0.05 0.31 0.84 -0.75 4.58 4.92 3kdgA1 CYS 531 HB2 -0.11 -0.02 -0.26 -0.04 2.97 2.54 3kdgA1 CYS 531 HB3 -0.05 -0.03 -0.36 -0.04 2.97 2.50 3kdgA1 HIS 532 H -0.37 0.43 0.24 -0.55 8.41 8.16 3kdgA1 HIS 532 HA -0.17 0.22 0.58 -0.75 4.63 4.52 3kdgA1 HIS 532 HB2 -0.95 0.10 0.15 -0.04 3.26 2.52 3kdgA1 HIS 532 HB3 -0.20 -0.00 -0.14 -0.04 3.20 2.82 3kdgA1 HIS 532 HD2 -0.02 -0.05 -0.26 -0.04 6.97 6.60 3kdgA1 HIS 532 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 3kdgA1 PRO 533 HA -0.39 0.27 0.59 -0.51 4.44 4.40 3kdgA1 PRO 533 HB2 -2.04 -0.10 0.00 -0.04 2.28 0.10 3kdgA1 PRO 533 HB3 -1.44 0.05 0.07 -0.04 2.02 0.66 3kdgA1 PRO 533 HG2 -1.08 0.13 0.06 -0.04 2.03 1.10 3kdgA1 PRO 533 HG3 -0.41 0.09 0.03 -0.04 2.03 1.70 3kdgA1 PRO 533 HD2 -2.09 0.08 0.26 -0.04 3.68 1.89 3kdgA1 PRO 533 HD3 -0.68 0.30 0.27 -0.04 3.65 3.50 3kdgA1 ALA 534 H -0.23 0.67 0.31 -0.55 8.40 8.60 3kdgA1 ALA 534 HA -0.04 0.07 0.41 -0.75 4.34 4.03 3kdgA1 ALA 534 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 3kdgA1 TRP 535 H -0.56 0.03 -0.38 -0.55 7.97 6.51 3kdgA1 TRP 535 HA 0.21 0.17 0.56 -0.75 4.62 4.81 3kdgA1 TRP 535 HB2 0.22 0.03 0.08 -0.04 3.23 3.52 3kdgA1 TRP 535 HB3 0.13 -0.03 0.00 -0.04 3.23 3.29 3kdgA1 TRP 535 HD1 0.05 -0.07 0.03 -0.04 7.22 7.19 3kdgA1 TRP 535 HE1 0.04 -0.02 0.01 -0.04 10.20 10.19 3kdgA1 TRP 535 HE3 0.44 0.00 -0.43 -0.04 7.59 7.57 3kdgA1 TRP 535 HZ2 0.07 0.15 -0.17 -0.04 7.44 7.45 3kdgA1 TRP 535 HZ3 0.28 -0.00 -0.10 -0.04 7.13 7.27 3kdgA1 TRP 535 HH2 0.19 0.12 -0.15 -0.04 7.19 7.30 3kdgA1 PHE 536 H 0.04 0.26 -0.45 -0.55 8.34 7.63 3kdgA1 PHE 536 HA 0.14 0.10 0.51 -0.75 4.62 4.62 3kdgA1 PHE 536 HB2 -0.11 0.15 0.00 -0.04 3.15 3.15 3kdgA1 PHE 536 HB3 -0.16 -0.05 -0.15 -0.04 3.06 2.65 3kdgA1 PHE 536 HD2 -0.47 -0.11 -0.06 -0.04 7.28 6.59 3kdgA1 PHE 536 HE2 -0.28 0.02 -0.01 -0.04 7.38 7.07 3kdgA1 PHE 536 HZ -0.22 0.04 -0.08 -0.04 7.32 7.03 3kdgA1 PRO 537 HA 0.18 0.05 0.46 -0.51 4.44 4.62 3kdgA1 PRO 537 HB2 -0.05 -0.13 0.03 -0.04 2.28 2.09 3kdgA1 PRO 537 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 3kdgA1 PRO 537 HG2 -0.24 0.02 0.14 -0.04 2.03 1.91 3kdgA1 PRO 537 HG3 -0.12 0.19 0.12 -0.04 2.03 2.18 3kdgA1 PRO 537 HD2 -0.26 0.02 0.19 -0.04 3.68 3.58 3kdgA1 PRO 537 HD3 0.14 0.26 0.20 -0.04 3.65 4.20 3kdgA1 LYS 538 H 0.12 0.14 0.16 -0.55 8.42 8.29 3kdgA1 LYS 538 HA 0.08 0.03 0.32 -0.75 4.32 3.99 3kdgA1 LYS 538 HB2 0.07 -0.01 0.15 -0.04 1.87 2.04 3kdgA1 LYS 538 HB3 0.06 -0.02 -0.01 -0.04 1.79 1.77 3kdgA1 LYS 538 HG2 0.12 0.16 0.10 -0.04 1.46 1.80 3kdgA1 LYS 538 HG3 0.08 -0.02 0.06 -0.04 1.46 1.54 3kdgA1 LYS 538 HD2 0.07 -0.07 0.04 -0.04 1.69 1.69 3kdgA1 LYS 538 HD3 0.11 0.01 0.04 -0.04 1.68 1.81 3kdgA1 LYS 538 HE2 0.10 0.13 0.05 -0.04 2.99 3.23 3kdgA1 LYS 538 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 3kdgA1 GLY 539 H 0.03 0.14 0.18 -0.55 8.43 8.23 3kdgA1 GLY 539 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 3kdgA1 GLY 539 HA3 0.02 0.14 0.36 -0.51 4.01 4.02 3kdgA1 GLU 540 H -0.01 0.49 -0.41 -0.55 8.60 8.14 3kdgA1 GLU 540 HA -0.01 0.14 0.85 -0.75 4.29 4.51 3kdgA1 GLU 540 HB2 -0.06 0.06 0.03 -0.04 2.09 2.08 3kdgA1 GLU 540 HB3 -0.03 -0.04 0.11 -0.04 1.99 1.99 3kdgA1 GLU 540 HG2 -0.00 0.01 -0.48 -0.04 2.34 1.83 3kdgA1 GLU 540 HG3 -0.00 0.16 -0.34 -0.04 2.34 2.12 3kdgA1 GLU 541 H -0.04 0.08 -0.09 -0.55 8.60 8.01 3kdgA1 GLU 541 HA -0.04 0.16 0.31 -0.75 4.29 3.97 3kdgA1 GLU 541 HB2 -0.12 -0.07 0.06 -0.04 2.09 1.92 3kdgA1 GLU 541 HB3 -0.21 0.08 -0.06 -0.04 1.99 1.76 3kdgA1 GLU 541 HG2 -1.37 0.10 -0.07 -0.04 2.34 0.97 3kdgA1 GLU 541 HG3 -0.11 0.10 -0.10 -0.04 2.34 2.18 3kdgA1 ALA 542 H 0.01 0.11 -0.13 -0.55 8.40 7.85 3kdgA1 ALA 542 HA 0.15 0.09 0.33 -0.75 4.34 4.15 3kdgA1 ALA 542 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 3kdgA1 GLU 543 H 0.01 0.09 -0.29 -0.55 8.60 7.87 3kdgA1 GLU 543 HA 0.03 0.04 0.40 -0.75 4.29 4.01 3kdgA1 GLU 543 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 3kdgA1 GLU 543 HB3 -0.03 0.12 0.10 -0.04 1.99 2.14 3kdgA1 GLU 543 HG2 -0.03 0.03 -0.27 -0.04 2.34 2.03 3kdgA1 GLU 543 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 3kdgA1 LEU 544 H -0.07 0.52 -0.16 -0.55 8.37 8.12 3kdgA1 LEU 544 HA -0.12 0.01 0.33 -0.75 4.35 3.82 3kdgA1 LEU 544 HB2 -0.22 0.07 0.10 -0.04 1.64 1.54 3kdgA1 LEU 544 HB3 -0.25 0.08 0.15 -0.04 1.64 1.58 3kdgA1 LEU 544 HG -0.44 -0.01 -0.22 -0.04 1.64 0.92 3kdgA1 LEU 544 HD13 -0.23 0.00 -0.07 -0.04 0.93 0.59 3kdgA1 LEU 544 HD23 -0.90 0.01 -0.02 -0.04 0.89 -0.05 3kdgA1 ILE 545 H -0.02 0.69 -0.08 -0.55 8.25 8.28 3kdgA1 ILE 545 HA -0.06 0.04 0.35 -0.75 4.18 3.75 3kdgA1 ILE 545 HB 0.09 0.07 0.10 -0.04 1.89 2.11 3kdgA1 ILE 545 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 3kdgA1 ILE 545 HG13 0.20 0.04 0.01 -0.04 1.21 1.42 3kdgA1 ILE 545 HG23 -0.24 -0.02 -0.23 -0.04 0.93 0.39 3kdgA1 ILE 545 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.82 3kdgA1 GLU 546 H 0.01 0.52 -0.23 -0.55 8.60 8.36 3kdgA1 GLU 546 HA -0.18 -0.01 0.41 -0.75 4.29 3.75 3kdgA1 GLU 546 HB2 0.18 0.14 0.14 -0.04 2.09 2.51 3kdgA1 GLU 546 HB3 0.05 0.07 0.07 -0.04 1.99 2.15 3kdgA1 GLU 546 HG2 0.09 -0.03 -0.04 -0.04 2.34 2.33 3kdgA1 GLU 546 HG3 0.13 -0.05 0.04 -0.04 2.34 2.42 3kdgA1 GLU 547 H -0.04 0.57 -0.12 -0.55 8.60 8.45 3kdgA1 GLU 547 HA -0.03 -0.01 0.39 -0.75 4.29 3.89 3kdgA1 GLU 547 HB2 -0.04 0.05 0.09 -0.04 2.09 2.16 3kdgA1 GLU 547 HB3 -0.07 0.11 0.12 -0.04 1.99 2.11 3kdgA1 GLU 547 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 3kdgA1 GLU 547 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 3kdgA1 ILE 548 H -0.09 0.68 -0.09 -0.55 8.25 8.20 3kdgA1 ILE 548 HA -0.07 0.02 0.44 -0.75 4.18 3.81 3kdgA1 ILE 548 HB -0.10 0.10 0.12 -0.04 1.89 1.97 3kdgA1 ILE 548 HG12 -0.07 -0.06 0.01 -0.04 1.49 1.33 3kdgA1 ILE 548 HG13 -0.11 0.08 0.04 -0.04 1.21 1.17 3kdgA1 ILE 548 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.62 3kdgA1 ILE 548 HD13 -0.10 0.00 -0.09 -0.04 0.88 0.65 3kdgA1 ILE 549 H -0.13 0.59 -0.17 -0.55 8.25 7.99 3kdgA1 ILE 549 HA -0.16 -0.01 0.36 -0.75 4.18 3.61 3kdgA1 ILE 549 HB -0.16 0.13 0.13 -0.04 1.89 1.95 3kdgA1 ILE 549 HG12 -0.24 -0.07 -0.04 -0.04 1.49 1.09 3kdgA1 ILE 549 HG13 -0.22 0.18 0.05 -0.04 1.21 1.18 3kdgA1 ILE 549 HG23 -0.20 -0.03 -0.18 -0.04 0.93 0.49 3kdgA1 ILE 549 HD13 -0.44 -0.03 -0.16 -0.04 0.88 0.20 3kdgA1 GLN 550 H -0.06 0.61 -0.25 -0.55 8.47 8.23 3kdgA1 GLN 550 HA -0.03 -0.05 0.42 -0.75 4.36 3.95 3kdgA1 GLN 550 HB2 0.00 0.04 0.09 -0.04 2.15 2.25 3kdgA1 GLN 550 HB3 -0.02 0.17 0.16 -0.04 2.02 2.28 3kdgA1 GLN 550 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 3kdgA1 GLN 550 HG3 -0.01 -0.03 -0.16 -0.04 2.39 2.15 3kdgA1 GLN 550 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 3kdgA1 GLN 550 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 3kdgA1 GLN 551 H -0.06 0.53 -0.25 -0.55 8.47 8.14 3kdgA1 GLN 551 HA -0.04 -0.01 0.37 -0.75 4.36 3.93 3kdgA1 GLN 551 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 3kdgA1 GLN 551 HB3 -0.05 0.13 0.12 -0.04 2.02 2.17 3kdgA1 GLN 551 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.28 3kdgA1 GLN 551 HG3 -0.04 -0.05 -0.20 -0.04 2.39 2.07 3kdgA1 GLN 551 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.90 3kdgA1 GLN 551 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.58 3kdgA1 VAL 552 H -0.10 0.44 -0.20 -0.55 8.24 7.83 3kdgA1 VAL 552 HA -0.16 -0.01 0.26 -0.75 4.13 3.47 3kdgA1 VAL 552 HB -0.20 0.12 -0.00 -0.04 2.12 2.00 3kdgA1 VAL 552 HG13 -0.44 -0.02 -0.14 -0.04 0.97 0.33 3kdgA1 VAL 552 HG23 -0.11 0.06 -0.02 -0.04 0.95 0.84 3kdgA1 LEU 553 H -0.11 0.38 -0.37 -0.55 8.37 7.72 3kdgA1 LEU 553 HA -0.11 -0.02 0.42 -0.75 4.35 3.89 3kdgA1 LEU 553 HB2 -0.06 0.18 0.21 -0.04 1.64 1.94 3kdgA1 LEU 553 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 3kdgA1 LEU 553 HG -0.04 -0.11 0.02 -0.04 1.64 1.47 3kdgA1 LEU 553 HD13 -0.20 0.04 -0.06 -0.04 0.93 0.67 3kdgA1 LEU 553 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3kdgA1 ASP 554 H -0.05 0.52 -0.08 -0.55 8.40 8.24 3kdgA1 ASP 554 HA -0.02 -0.01 0.30 -0.75 4.63 4.14 3kdgA1 ASP 554 HB2 -0.03 0.10 0.12 -0.04 2.71 2.86 3kdgA1 ASP 554 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 3kdgA1 SER 555 H -0.06 0.36 -0.31 -0.55 8.46 7.91 3kdgA1 SER 555 HA -0.02 0.08 0.59 -0.75 4.49 4.38 3kdgA1 SER 555 HB2 -0.06 0.00 -0.16 -0.04 3.95 3.69 3kdgA1 SER 555 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 3kdgA1 LYS 556 H -0.08 0.36 -0.33 -0.55 8.42 7.81 3kdgA1 LYS 556 HA -0.07 0.02 0.39 -0.75 4.32 3.91 3kdgA1 LYS 556 HB2 -0.01 0.22 0.24 -0.04 1.87 2.28 3kdgA1 LYS 556 HB3 0.00 -0.10 0.06 -0.04 1.79 1.71 3kdgA1 LYS 556 HG2 -0.02 0.05 0.04 -0.04 1.46 1.48 3kdgA1 LYS 556 HG3 -0.01 0.09 -0.24 -0.04 1.46 1.26 3kdgA1 LYS 556 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 3kdgA1 LYS 556 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 3kdgA1 LYS 556 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3kdgA1 LYS 556 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3kdgA1 ASN 557 H 0.00 0.75 -0.34 -0.55 8.53 8.40 3kdgA1 ASN 557 HA 0.20 0.14 0.86 -0.75 4.76 5.21 3kdgA1 ASN 557 HB2 0.04 0.04 0.10 -0.04 2.88 3.01 3kdgA1 ASN 557 HB3 0.06 -0.06 -0.03 -0.04 2.79 2.72 3kdgA1 ASN 557 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.99 3kdgA1 ASN 557 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 3kdgA1 ILE 558 H 0.28 0.29 0.11 -0.55 8.25 8.39 3kdgA1 ILE 558 HA 0.04 0.06 0.57 -0.75 4.18 4.10 3kdgA1 ILE 558 HB -0.01 0.13 -0.39 -0.04 1.89 1.58 3kdgA1 ILE 558 HG12 0.03 0.06 -0.04 -0.04 1.49 1.49 3kdgA1 ILE 558 HG13 0.02 -0.03 0.10 -0.04 1.21 1.25 3kdgA1 ILE 558 HG23 0.00 -0.00 -0.24 -0.04 0.93 0.65 3kdgA1 ILE 558 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 3kdgA1 ASP 559 H 0.03 0.11 0.15 -0.55 8.40 8.14 3kdgA1 ASP 559 HA 0.04 0.28 0.91 -0.75 4.63 5.11 3kdgA1 ASP 559 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 3kdgA1 ASP 559 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 3kdgA1 ILE 560 H 0.02 0.21 0.17 -0.55 8.25 8.10 3kdgA1 ILE 560 HA 0.03 0.12 0.31 -0.75 4.18 3.89 3kdgA1 ILE 560 HB 0.02 0.01 0.07 -0.04 1.89 1.94 3kdgA1 ILE 560 HG12 0.02 0.02 0.08 -0.04 1.49 1.56 3kdgA1 ILE 560 HG13 0.01 -0.11 0.19 -0.04 1.21 1.26 3kdgA1 ILE 560 HG23 0.02 0.05 0.00 -0.04 0.93 0.96 3kdgA1 ILE 560 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 3kdgA1 LYS 561 H 0.02 0.07 -0.08 -0.55 8.42 7.87 3kdgA1 LYS 561 HA 0.02 0.15 0.34 -0.75 4.32 4.08 3kdgA1 LYS 561 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 3kdgA1 LYS 561 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 3kdgA1 LYS 561 HG2 0.02 0.02 -0.28 -0.04 1.46 1.18 3kdgA1 LYS 561 HG3 0.02 0.06 0.01 -0.04 1.46 1.50 3kdgA1 LYS 561 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 3kdgA1 LYS 561 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3kdgA1 LYS 561 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 3kdgA1 LYS 561 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 3kdgA1 LYS 562 H 0.02 0.04 -0.20 -0.55 8.42 7.72 3kdgA1 LYS 562 HA 0.02 0.12 0.52 -0.75 4.32 4.23 3kdgA1 LYS 562 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3kdgA1 LYS 562 HB3 0.02 -0.05 0.11 -0.04 1.79 1.82 3kdgA1 LYS 562 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 3kdgA1 LYS 562 HG3 0.01 0.03 -0.22 -0.04 1.46 1.24 3kdgA1 LYS 562 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 3kdgA1 LYS 562 HD3 0.02 -0.04 0.17 -0.04 1.68 1.78 3kdgA1 LYS 562 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3kdgA1 LYS 562 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3kdgA1 LEU 563 H 0.02 0.46 -0.15 -0.55 8.37 8.16 3kdgA1 LEU 563 HA 0.01 0.03 0.42 -0.75 4.35 4.05 3kdgA1 LEU 563 HB2 0.02 -0.00 -0.06 -0.04 1.64 1.56 3kdgA1 LEU 563 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 3kdgA1 LEU 563 HG 0.01 0.05 -0.26 -0.04 1.64 1.40 3kdgA1 LEU 563 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3kdgA1 LEU 563 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 3kdgA1 ARG 564 H 0.02 0.86 0.01 -0.55 8.46 8.80 3kdgA1 ARG 564 HA 0.03 0.06 0.40 -0.75 4.34 4.08 3kdgA1 ARG 564 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 3kdgA1 ARG 564 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 3kdgA1 ARG 564 HG2 0.03 0.14 -0.09 -0.04 1.67 1.72 3kdgA1 ARG 564 HG3 0.03 -0.06 0.01 -0.04 1.67 1.60 3kdgA1 ARG 564 HD2 0.01 -0.18 -0.17 -0.04 3.22 2.84 3kdgA1 ARG 564 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 3kdgA1 GLU 565 H 0.04 0.35 -0.35 -0.55 8.60 8.09 3kdgA1 GLU 565 HA 0.14 0.04 0.49 -0.75 4.29 4.21 3kdgA1 GLU 565 HB2 0.07 0.04 0.13 -0.04 2.09 2.30 3kdgA1 GLU 565 HB3 0.05 0.11 0.21 -0.04 1.99 2.31 3kdgA1 GLU 565 HG2 0.06 -0.01 -0.22 -0.04 2.34 2.13 3kdgA1 GLU 565 HG3 0.12 -0.03 0.01 -0.04 2.34 2.41 3kdgA1 GLU 566 H 0.03 0.57 -0.07 -0.55 8.60 8.59 3kdgA1 GLU 566 HA 0.04 0.00 0.41 -0.75 4.29 3.99 3kdgA1 GLU 566 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 3kdgA1 GLU 566 HB3 0.00 -0.06 0.03 -0.04 1.99 1.91 3kdgA1 GLU 566 HG2 0.02 0.30 0.10 -0.04 2.34 2.71 3kdgA1 GLU 566 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 3kdgA1 ALA 567 H 0.02 0.65 -0.18 -0.55 8.40 8.35 3kdgA1 ALA 567 HA -0.04 -0.03 0.38 -0.75 4.34 3.90 3kdgA1 ALA 567 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3kdgA1 ALA 568 H 0.02 0.54 -0.17 -0.55 8.40 8.24 3kdgA1 ALA 568 HA -0.03 0.03 0.36 -0.75 4.34 3.95 3kdgA1 ALA 568 HB3 -0.17 0.04 0.02 -0.04 1.41 1.26 3kdgA1 ILE 569 H 0.12 0.41 -0.33 -0.55 8.25 7.90 3kdgA1 ILE 569 HA 0.19 0.02 0.54 -0.75 4.18 4.18 3kdgA1 ILE 569 HB 0.07 0.18 0.20 -0.04 1.89 2.30 3kdgA1 ILE 569 HG12 0.06 -0.07 0.02 -0.04 1.49 1.45 3kdgA1 ILE 569 HG13 0.26 0.13 0.07 -0.04 1.21 1.62 3kdgA1 ILE 569 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 3kdgA1 ILE 569 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 3kdgA1 MET 570 H -0.01 0.60 -0.01 -0.55 8.47 8.50 3kdgA1 MET 570 HA -0.04 -0.02 0.38 -0.75 4.52 4.09 3kdgA1 MET 570 HB2 -0.09 0.14 0.14 -0.04 2.15 2.30 3kdgA1 MET 570 HB3 -0.10 -0.08 0.02 -0.04 2.03 1.83 3kdgA1 MET 570 HG2 -0.04 -0.07 0.00 -0.04 2.63 2.48 3kdgA1 MET 570 HG3 -0.02 0.10 0.07 -0.04 2.56 2.67 3kdgA1 MET 570 HE3 -0.09 -0.03 -0.11 -0.04 2.10 1.83 3kdgA1 MET 571 H -0.17 0.47 -0.36 -0.55 8.47 7.86 3kdgA1 MET 571 HA -0.38 -0.01 0.53 -0.75 4.52 3.91 3kdgA1 MET 571 HB2 -0.53 0.08 0.14 -0.04 2.15 1.80 3kdgA1 MET 571 HB3 -1.42 -0.03 0.04 -0.04 2.03 0.58 3kdgA1 MET 571 HG2 -0.45 -0.10 0.03 -0.04 2.63 2.08 3kdgA1 MET 571 HG3 -0.26 0.17 0.04 -0.04 2.56 2.48 3kdgA1 MET 571 HE3 0.12 -0.02 -0.04 -0.04 2.10 2.12 3kdgA1 SER 572 H -0.12 0.43 -0.18 -0.55 8.46 8.04 3kdgA1 SER 572 HA 0.08 0.03 0.43 -0.75 4.49 4.27 3kdgA1 SER 572 HB2 0.13 0.08 0.14 -0.04 3.95 4.26 3kdgA1 SER 572 HB3 0.17 -0.12 0.06 -0.04 3.93 4.00 3kdgA1 CYS 573 H -0.05 0.27 -0.48 -0.55 8.50 7.70 3kdgA1 CYS 573 HA 0.02 0.00 0.43 -0.75 4.58 4.29 3kdgA1 CYS 573 HB2 -0.04 0.21 0.10 -0.04 2.97 3.20 3kdgA1 CYS 573 HB3 -0.01 -0.11 -0.04 -0.04 2.97 2.77 3kdgA1 LYS 574 H -0.09 0.28 -0.30 -0.55 8.42 7.75 3kdgA1 LYS 574 HA -0.03 -0.09 0.28 -0.75 4.32 3.73 3kdgA1 LYS 574 HB2 -0.07 0.15 0.11 -0.04 1.87 2.02 3kdgA1 LYS 574 HB3 -0.03 -0.13 0.02 -0.04 1.79 1.61 3kdgA1 LYS 574 HG2 -0.17 0.16 0.18 -0.04 1.46 1.58 3kdgA1 LYS 574 HG3 -0.12 -0.08 0.05 -0.04 1.46 1.26 3kdgA1 LYS 574 HD2 -0.06 -0.10 -0.00 -0.04 1.69 1.49 3kdgA1 LYS 574 HD3 -0.06 -0.07 -0.14 -0.04 1.68 1.37 3kdgA1 LYS 574 HE2 -0.14 0.18 0.00 -0.04 2.99 3.00 3kdgA1 LYS 574 HE3 -0.09 -0.12 -0.03 -0.04 2.99 2.70 3kdgA1 GLY 575 H 0.00 0.02 0.07 -0.55 8.43 7.98 3kdgA1 GLY 575 HA2 0.03 0.26 0.37 -0.51 4.01 4.17 3kdgA1 GLY 575 HA3 0.02 -0.00 0.18 -0.51 4.01 3.70 3kdgA1 ASN 580 HA 0.02 0.22 0.24 -0.75 4.76 4.48 3kdgA1 ASN 580 HB2 0.06 0.00 0.15 -0.04 2.88 3.05 3kdgA1 ASN 580 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.83 3kdgA1 ASN 580 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 3kdgA1 ASN 580 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 3kdgA1 ARG 581 H 0.05 0.17 0.12 -0.55 8.46 8.25 3kdgA1 ARG 581 HA 0.10 0.03 0.61 -0.75 4.34 4.31 3kdgA1 ARG 581 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 3kdgA1 ARG 581 HB3 0.05 -0.03 -0.15 -0.04 1.80 1.63 3kdgA1 ARG 581 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 3kdgA1 ARG 581 HG3 0.02 0.03 0.03 -0.04 1.67 1.72 3kdgA1 ARG 581 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 3kdgA1 ARG 581 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 3kdgA1 HIS 582 H 0.21 0.14 0.15 -0.55 8.41 8.35 3kdgA1 HIS 582 HA 0.02 -0.02 0.62 -0.75 4.63 4.50 3kdgA1 HIS 582 HB2 0.02 0.01 0.15 -0.04 3.26 3.40 3kdgA1 HIS 582 HB3 0.03 0.01 -0.01 -0.04 3.20 3.18 3kdgA1 HIS 582 HD2 0.02 0.32 -0.14 -0.04 6.97 7.13 3kdgA1 HIS 582 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 3kdgA1 LEU 583 H 0.03 0.12 0.09 -0.55 8.37 8.07 3kdgA1 LEU 583 HA 0.04 0.08 0.53 -0.75 4.35 4.25 3kdgA1 LEU 583 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 3kdgA1 LEU 583 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 3kdgA1 LEU 583 HG 0.02 0.12 -0.06 -0.04 1.64 1.68 3kdgA1 LEU 583 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 3kdgA1 LEU 583 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 3kdgA1 ARG 584 H 0.03 0.12 0.17 -0.55 8.46 8.23 3kdgA1 ARG 584 HA 0.04 0.19 0.64 -0.75 4.34 4.45 3kdgA1 ARG 584 HB2 0.02 -0.05 0.13 -0.04 1.90 1.97 3kdgA1 ARG 584 HB3 0.02 -0.09 0.12 -0.04 1.80 1.82 3kdgA1 ARG 584 HG2 0.03 0.04 0.07 -0.04 1.67 1.77 3kdgA1 ARG 584 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 3kdgA1 ARG 584 HD2 0.02 -0.04 0.05 -0.04 3.22 3.20 3kdgA1 ARG 584 HD3 0.02 0.06 0.04 -0.04 3.22 3.29 3kdgA1 ASN 585 H 0.03 0.22 0.15 -0.55 8.53 8.39 3kdgA1 ASN 585 HA 0.02 0.09 0.29 -0.75 4.76 4.42 3kdgA1 ASN 585 HB2 0.03 -0.00 0.13 -0.04 2.88 2.99 3kdgA1 ASN 585 HB3 0.03 0.07 -0.00 -0.04 2.79 2.85 3kdgA1 ASN 585 HD21 0.03 0.32 -0.09 -0.04 7.03 7.25 3kdgA1 ASN 585 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.70 3kdgA1 ASP 586 H 0.02 0.09 -0.11 -0.55 8.40 7.86 3kdgA1 ASP 586 HA 0.01 0.14 0.60 -0.75 4.63 4.63 3kdgA1 ASP 586 HB2 0.01 0.08 0.05 -0.04 2.71 2.80 3kdgA1 ASP 586 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 3kdgA1 GLU 587 H 0.01 0.08 -0.28 -0.55 8.60 7.87 3kdgA1 GLU 587 HA -0.00 0.11 0.45 -0.75 4.29 4.09 3kdgA1 GLU 587 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 3kdgA1 GLU 587 HB3 0.00 0.06 -0.01 -0.04 1.99 2.01 3kdgA1 GLU 587 HG2 0.00 0.08 0.01 -0.04 2.34 2.40 3kdgA1 GLU 587 HG3 0.01 -0.11 0.04 -0.04 2.34 2.24 3kdgA1 ILE 588 H 0.01 0.48 -0.15 -0.55 8.25 8.04 3kdgA1 ILE 588 HA -0.01 0.05 0.47 -0.75 4.18 3.94 3kdgA1 ILE 588 HB 0.01 0.06 0.10 -0.04 1.89 2.02 3kdgA1 ILE 588 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 3kdgA1 ILE 588 HG13 0.01 0.14 -0.25 -0.04 1.21 1.08 3kdgA1 ILE 588 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 3kdgA1 ILE 588 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 3kdgA1 LYS 589 H 0.00 0.66 -0.08 -0.55 8.42 8.44 3kdgA1 LYS 589 HA -0.03 0.04 0.43 -0.75 4.32 4.01 3kdgA1 LYS 589 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 3kdgA1 LYS 589 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 3kdgA1 LYS 589 HG2 0.04 -0.02 0.04 -0.04 1.46 1.47 3kdgA1 LYS 589 HG3 -0.01 -0.00 -0.11 -0.04 1.46 1.30 3kdgA1 LYS 589 HD2 -0.07 -0.07 0.16 -0.04 1.69 1.67 3kdgA1 LYS 589 HD3 -0.01 -0.02 0.17 -0.04 1.68 1.78 3kdgA1 LYS 589 HE2 -0.13 0.10 0.09 -0.04 2.99 3.01 3kdgA1 LYS 589 HE3 0.11 -0.04 0.04 -0.04 2.99 3.05 3kdgA1 ALA 590 H -0.01 0.42 -0.22 -0.55 8.40 8.04 3kdgA1 ALA 590 HA -0.03 0.03 0.45 -0.75 4.34 4.04 3kdgA1 ALA 590 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3kdgA1 LEU 591 H -0.03 0.46 -0.21 -0.55 8.37 8.05 3kdgA1 LEU 591 HA -0.04 0.04 0.43 -0.75 4.35 4.02 3kdgA1 LEU 591 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 3kdgA1 LEU 591 HB3 -0.03 0.09 0.16 -0.04 1.64 1.83 3kdgA1 LEU 591 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 3kdgA1 LEU 591 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3kdgA1 LEU 591 HD23 -0.04 -0.01 -0.34 -0.04 0.89 0.46 3kdgA1 LEU 592 H -0.06 0.59 -0.14 -0.55 8.37 8.22 3kdgA1 LEU 592 HA -0.11 -0.01 0.33 -0.75 4.35 3.81 3kdgA1 LEU 592 HB2 -0.10 0.15 0.13 -0.04 1.64 1.77 3kdgA1 LEU 592 HB3 -0.16 -0.05 -0.04 -0.04 1.64 1.35 3kdgA1 LEU 592 HG -0.06 0.15 -0.04 -0.04 1.64 1.65 3kdgA1 LEU 592 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.47 3kdgA1 LEU 592 HD23 -0.10 -0.03 -0.15 -0.04 0.89 0.57 3kdgA1 ASP 593 H -0.08 0.54 -0.16 -0.55 8.40 8.16 3kdgA1 ASP 593 HA -0.10 0.01 0.47 -0.75 4.63 4.25 3kdgA1 ASP 593 HB2 -0.05 0.10 0.17 -0.04 2.71 2.88 3kdgA1 ASP 593 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.58 3kdgA1 ASP 594 H -0.06 0.51 -0.17 -0.55 8.40 8.13 3kdgA1 ASP 594 HA -0.05 0.03 0.46 -0.75 4.63 4.31 3kdgA1 ASP 594 HB2 -0.05 0.08 0.17 -0.04 2.71 2.87 3kdgA1 ASP 594 HB3 -0.05 -0.05 -0.02 -0.04 2.70 2.53 3kdgA1 LEU 595 H -0.08 0.69 -0.06 -0.55 8.37 8.37 3kdgA1 LEU 595 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 3kdgA1 LEU 595 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.58 3kdgA1 LEU 595 HB3 -0.12 0.06 0.11 -0.04 1.64 1.65 3kdgA1 LEU 595 HG -0.15 -0.01 -0.16 -0.04 1.64 1.27 3kdgA1 LEU 595 HD13 -0.07 -0.00 0.03 -0.04 0.93 0.85 3kdgA1 LEU 595 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.64 3kdgA1 ARG 596 H -0.11 0.55 -0.20 -0.55 8.46 8.15 3kdgA1 ARG 596 HA -0.12 -0.05 0.33 -0.75 4.34 3.74 3kdgA1 ARG 596 HB2 -0.10 0.17 0.12 -0.04 1.90 2.04 3kdgA1 ARG 596 HB3 -0.09 -0.03 -0.12 -0.04 1.80 1.53 3kdgA1 ARG 596 HG2 -0.16 0.00 -0.10 -0.04 1.67 1.37 3kdgA1 ARG 596 HG3 -0.18 0.05 -0.02 -0.04 1.67 1.48 3kdgA1 ARG 596 HD2 -0.19 -0.22 -0.19 -0.04 3.22 2.58 3kdgA1 ARG 596 HD3 -0.13 -0.02 -0.05 -0.04 3.22 2.98 3kdgA1 SER 597 H -0.06 0.27 -0.55 -0.55 8.46 7.57 3kdgA1 SER 597 HA -0.04 0.04 0.47 -0.75 4.49 4.21 3kdgA1 SER 597 HB2 -0.04 0.12 0.08 -0.04 3.95 4.07 3kdgA1 SER 597 HB3 -0.03 -0.09 0.08 -0.04 3.93 3.84 3kdgA1 THR 598 H -0.04 0.39 -0.32 -0.55 8.28 7.76 3kdgA1 THR 598 HA -0.02 0.07 0.47 -0.75 4.39 4.16 3kdgA1 THR 598 HB 0.00 -0.15 0.06 -0.04 4.32 4.19 3kdgA1 THR 598 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.16 3kdgA1 SER 599 H 0.01 0.09 0.13 -0.55 8.46 8.14 3kdgA1 SER 599 HA 0.01 0.17 0.37 -0.75 4.49 4.29 3kdgA1 SER 599 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 3kdgA1 SER 599 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 3kdgA1 ASP 600 H 0.01 0.02 -0.42 -0.55 8.40 7.47 3kdgA1 ASP 600 HA 0.08 0.16 0.61 -0.75 4.63 4.73 3kdgA1 ASP 600 HB2 0.04 0.11 -0.27 -0.04 2.71 2.55 3kdgA1 ASP 600 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 3kdgA1 PRO 601 HA -0.10 0.09 0.32 -0.51 4.44 4.25 3kdgA1 PRO 601 HB2 -0.49 -0.05 -0.13 -0.04 2.28 1.57 3kdgA1 PRO 601 HB3 -0.21 0.04 -0.14 -0.04 2.02 1.67 3kdgA1 PRO 601 HG2 -0.08 -0.03 0.01 -0.04 2.03 1.89 3kdgA1 PRO 601 HG3 -0.07 0.31 -0.04 -0.04 2.03 2.20 3kdgA1 PRO 601 HD2 0.16 0.05 0.07 -0.04 3.68 3.92 3kdgA1 PRO 601 HD3 0.04 0.29 -0.21 -0.04 3.65 3.73 3kdgA1 PHE 602 H 0.18 0.10 -0.41 -0.55 8.34 7.66 3kdgA1 PHE 602 HA 0.02 0.08 0.67 -0.75 4.62 4.63 3kdgA1 PHE 602 HB2 0.01 0.05 0.02 -0.04 3.15 3.19 3kdgA1 PHE 602 HB3 0.02 0.00 0.05 -0.04 3.06 3.09 3kdgA1 PHE 602 HD2 0.02 0.05 0.00 -0.04 7.28 7.30 3kdgA1 PHE 602 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 3kdgA1 PHE 602 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.19 3kdgA1 THR 603 H 0.09 0.33 -0.16 -0.55 8.28 8.00 3kdgA1 THR 603 HA 0.07 0.18 0.94 -0.75 4.39 4.82 3kdgA1 THR 603 HB 0.05 -0.00 -0.05 -0.04 4.32 4.27 3kdgA1 THR 603 HG23 0.03 0.05 -0.28 -0.04 1.22 0.97 3kdgA1 CYS 604 H 0.03 0.73 0.12 -0.55 8.50 8.83 3kdgA1 CYS 604 HA -0.01 0.20 0.53 -0.75 4.58 4.55 3kdgA1 CYS 604 HB2 0.01 0.05 0.14 -0.04 2.97 3.13 3kdgA1 CYS 604 HB3 0.02 0.05 0.03 -0.04 2.97 3.03 3kdgA1 PRO 605 HA -0.24 0.12 0.34 -0.51 4.44 4.15 3kdgA1 PRO 605 HB2 -0.71 0.01 -0.04 -0.04 2.28 1.51 3kdgA1 PRO 605 HB3 -0.79 0.06 0.08 -0.04 2.02 1.33 3kdgA1 PRO 605 HG2 -0.13 0.12 -0.02 -0.04 2.03 1.96 3kdgA1 PRO 605 HG3 -0.17 0.08 0.10 -0.04 2.03 2.00 3kdgA1 PRO 605 HD2 -0.04 0.03 0.06 -0.04 3.68 3.69 3kdgA1 PRO 605 HD3 -0.04 0.17 0.20 -0.04 3.65 3.93 3kdgA1 HIS 606 H -0.03 -0.02 -0.54 -0.55 8.41 7.27 3kdgA1 HIS 606 HA -0.05 0.24 0.74 -0.75 4.63 4.81 3kdgA1 HIS 606 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.13 3kdgA1 HIS 606 HB3 -0.01 0.03 0.12 -0.04 3.20 3.29 3kdgA1 HIS 606 HD2 -0.04 0.03 -0.04 -0.04 6.97 6.88 3kdgA1 HIS 606 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.69 3kdgA1 GLY 607 H -0.00 0.65 -0.25 -0.55 8.43 8.28 3kdgA1 GLY 607 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 3kdgA1 GLY 607 HA3 0.03 0.14 0.58 -0.51 4.01 4.25 3kdgA1 ARG 608 H 0.06 -0.04 -0.27 -0.55 8.46 7.66 3kdgA1 ARG 608 HA 0.05 0.16 0.54 -0.75 4.34 4.33 3kdgA1 ARG 608 HB2 0.07 -0.14 0.06 -0.04 1.90 1.85 3kdgA1 ARG 608 HB3 0.06 0.17 -0.10 -0.04 1.80 1.90 3kdgA1 ARG 608 HG2 0.07 -0.01 0.02 -0.04 1.67 1.71 3kdgA1 ARG 608 HG3 0.05 0.05 0.02 -0.04 1.67 1.76 3kdgA1 ARG 608 HD2 0.08 -0.09 -0.04 -0.04 3.22 3.13 3kdgA1 ARG 608 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 3kdgA1 PRO 609 HA 0.08 0.21 0.76 -0.51 4.44 4.98 3kdgA1 PRO 609 HB2 0.07 -0.05 -0.02 -0.04 2.28 2.24 3kdgA1 PRO 609 HB3 0.07 0.09 0.13 -0.04 2.02 2.27 3kdgA1 PRO 609 HG2 0.05 -0.00 0.10 -0.04 2.03 2.13 3kdgA1 PRO 609 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 3kdgA1 PRO 609 HD2 0.05 0.03 0.24 -0.04 3.68 3.96 3kdgA1 PRO 609 HD3 0.04 0.25 0.29 -0.04 3.65 4.19 3kdgA1 ILE 610 H 0.08 0.80 0.24 -0.55 8.25 8.83 3kdgA1 ILE 610 HA 0.04 0.06 0.87 -0.75 4.18 4.39 3kdgA1 ILE 610 HB -0.02 0.20 -0.13 -0.04 1.89 1.90 3kdgA1 ILE 610 HG12 0.01 -0.14 -0.39 -0.04 1.49 0.93 3kdgA1 ILE 610 HG13 0.03 -0.03 -0.43 -0.04 1.21 0.74 3kdgA1 ILE 610 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 3kdgA1 ILE 610 HD13 -0.01 -0.01 -0.42 -0.04 0.88 0.39 3kdgA1 ILE 611 H 0.09 0.25 0.25 -0.55 8.25 8.30 3kdgA1 ILE 611 HA 0.05 0.27 1.06 -0.75 4.18 4.81 3kdgA1 ILE 611 HB -0.03 -0.04 0.08 -0.04 1.89 1.87 3kdgA1 ILE 611 HG12 -0.09 -0.02 -0.22 -0.04 1.49 1.12 3kdgA1 ILE 611 HG13 -0.18 0.16 -0.19 -0.04 1.21 0.96 3kdgA1 ILE 611 HG23 0.17 -0.04 -0.32 -0.04 0.93 0.71 3kdgA1 ILE 611 HD13 -0.58 -0.03 -0.20 -0.04 0.88 0.03 3kdgA1 ILE 612 H 0.05 0.82 0.37 -0.55 8.25 8.94 3kdgA1 ILE 612 HA 0.05 0.16 0.84 -0.75 4.18 4.48 3kdgA1 ILE 612 HB -0.07 -0.03 0.15 -0.04 1.89 1.90 3kdgA1 ILE 612 HG12 0.04 0.14 -0.15 -0.04 1.49 1.48 3kdgA1 ILE 612 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.02 3kdgA1 ILE 612 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.58 3kdgA1 ILE 612 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.82 3kdgA1 HIS 613 H 0.05 0.22 0.10 -0.55 8.41 8.24 3kdgA1 HIS 613 HA -0.29 0.35 1.08 -0.75 4.63 5.01 3kdgA1 HIS 613 HB2 -0.02 0.01 -0.14 -0.04 3.26 3.08 3kdgA1 HIS 613 HB3 0.01 -0.01 0.05 -0.04 3.20 3.21 3kdgA1 HIS 613 HD2 -0.02 -0.01 -0.13 -0.04 6.97 6.77 3kdgA1 HIS 613 HE1 -0.34 -0.14 -0.68 -0.04 7.75 6.54 3kdgA1 HIS 614 H -0.44 0.57 0.23 -0.55 8.41 8.23 3kdgA1 HIS 614 HA -0.26 0.14 0.88 -0.75 4.63 4.63 3kdgA1 HIS 614 HB2 -0.15 -0.06 0.19 -0.04 3.26 3.21 3kdgA1 HIS 614 HB3 -0.13 0.00 0.01 -0.04 3.20 3.05 3kdgA1 HIS 614 HD2 -0.05 -0.02 -0.06 -0.04 6.97 6.80 3kdgA1 HIS 614 HE1 -0.06 0.02 -0.08 -0.04 7.75 7.59 3kdgA1 SER 615 H -0.25 0.14 0.07 -0.55 8.46 7.88 3kdgA1 SER 615 HA -0.23 0.32 0.55 -0.75 4.49 4.38 3kdgA1 SER 615 HB2 0.09 0.09 0.24 -0.04 3.95 4.33 3kdgA1 SER 615 HB3 0.02 0.10 0.14 -0.04 3.93 4.15 3kdgA1 THR 616 H 0.07 0.59 0.30 -0.55 8.28 8.69 3kdgA1 THR 616 HA 0.04 0.08 0.45 -0.75 4.39 4.20 3kdgA1 THR 616 HB 0.05 0.00 0.05 -0.04 4.32 4.38 3kdgA1 THR 616 HG23 0.07 0.04 -0.13 -0.04 1.22 1.15 3kdgA1 TYR 617 H 0.17 0.12 -0.09 -0.55 8.29 7.94 3kdgA1 TYR 617 HA 0.01 0.11 0.46 -0.75 4.56 4.39 3kdgA1 TYR 617 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 3kdgA1 TYR 617 HB3 0.00 -0.03 0.07 -0.04 2.98 2.98 3kdgA1 TYR 617 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 3kdgA1 TYR 617 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 3kdgA1 GLU 618 H 0.13 0.03 -0.24 -0.55 8.60 7.97 3kdgA1 GLU 618 HA 0.07 0.08 0.39 -0.75 4.29 4.08 3kdgA1 GLU 618 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 3kdgA1 GLU 618 HB3 -0.03 0.06 0.00 -0.04 1.99 1.99 3kdgA1 GLU 618 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 3kdgA1 GLU 618 HG3 0.11 -0.04 0.04 -0.04 2.34 2.41 3kdgA1 MET 619 H 0.00 0.56 -0.25 -0.55 8.47 8.24 3kdgA1 MET 619 HA -0.07 0.04 0.44 -0.75 4.52 4.18 3kdgA1 MET 619 HB2 0.05 0.07 0.13 -0.04 2.15 2.36 3kdgA1 MET 619 HB3 0.16 -0.02 -0.00 -0.04 2.03 2.13 3kdgA1 MET 619 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.57 3kdgA1 MET 619 HG3 0.01 0.09 -0.10 -0.04 2.56 2.51 3kdgA1 MET 619 HE3 0.03 0.01 -0.16 -0.04 2.10 1.94 3kdgA1 GLU 620 H -0.02 0.54 -0.11 -0.55 8.60 8.46 3kdgA1 GLU 620 HA 0.06 -0.02 0.43 -0.75 4.29 4.01 3kdgA1 GLU 620 HB2 -0.17 0.14 0.17 -0.04 2.09 2.18 3kdgA1 GLU 620 HB3 -0.11 -0.09 -0.04 -0.04 1.99 1.70 3kdgA1 GLU 620 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.23 3kdgA1 GLU 620 HG3 -0.01 0.09 0.07 -0.04 2.34 2.44 3kdgA1 LYS 621 H -0.14 0.48 -0.25 -0.55 8.42 7.95 3kdgA1 LYS 621 HA -0.11 -0.01 0.42 -0.75 4.32 3.87 3kdgA1 LYS 621 HB2 -0.17 0.06 0.11 -0.04 1.87 1.83 3kdgA1 LYS 621 HB3 -0.06 0.09 0.11 -0.04 1.79 1.88 3kdgA1 LYS 621 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 3kdgA1 LYS 621 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.41 3kdgA1 LYS 621 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.74 3kdgA1 LYS 621 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 3kdgA1 LYS 621 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3kdgA1 LYS 621 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 3kdgA1 MET 622 H -0.13 0.48 -0.11 -0.55 8.47 8.17 3kdgA1 MET 622 HA -0.17 0.05 0.44 -0.75 4.52 4.08 3kdgA1 MET 622 HB2 -0.44 0.07 0.14 -0.04 2.15 1.88 3kdgA1 MET 622 HB3 -0.45 -0.04 0.04 -0.04 2.03 1.54 3kdgA1 MET 622 HG2 -0.20 -0.04 0.04 -0.04 2.63 2.39 3kdgA1 MET 622 HG3 -0.18 0.24 0.11 -0.04 2.56 2.68 3kdgA1 MET 622 HE3 -0.45 0.00 0.00 -0.04 2.10 1.61 3kdgA1 PHE 623 H 0.01 0.34 -0.23 -0.55 8.34 7.91 3kdgA1 PHE 623 HA -0.05 0.16 0.72 -0.75 4.62 4.70 3kdgA1 PHE 623 HB2 -0.06 0.01 0.11 -0.04 3.15 3.18 3kdgA1 PHE 623 HB3 -0.04 -0.06 0.11 -0.04 3.06 3.03 3kdgA1 PHE 623 HD2 -0.05 0.11 0.01 -0.04 7.28 7.31 3kdgA1 PHE 623 HE2 -0.04 -0.03 -0.02 -0.04 7.38 7.24 3kdgA1 PHE 623 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 3kdgA1 LYS 624 H 0.01 0.31 -0.29 -0.55 8.42 7.90 3kdgA1 LYS 624 HA -0.02 -0.02 0.32 -0.75 4.32 3.85 3kdgA1 LYS 624 HB2 0.01 0.11 -0.11 -0.04 1.87 1.83 3kdgA1 LYS 624 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 3kdgA1 LYS 624 HG2 -0.04 0.08 0.02 -0.04 1.46 1.48 3kdgA1 LYS 624 HG3 -0.04 0.09 -0.42 -0.04 1.46 1.04 3kdgA1 LYS 624 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.54 3kdgA1 LYS 624 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 3kdgA1 LYS 624 HE2 -0.06 0.16 -0.00 -0.04 2.99 3.04 3kdgA1 LYS 624 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3kdgA1 ARG 625 H 0.06 0.04 -0.47 -0.55 8.46 7.54 3kdgA1 ARG 625 HA 0.01 0.19 0.59 -0.75 4.34 4.37 3kdgA1 ARG 625 HB2 0.01 0.10 0.03 -0.04 1.90 2.01 3kdgA1 ARG 625 HB3 -0.00 -0.09 0.05 -0.04 1.80 1.72 3kdgA1 ARG 625 HG2 -0.02 -0.01 -0.28 -0.04 1.67 1.32 3kdgA1 ARG 625 HG3 -0.01 0.02 0.03 -0.04 1.67 1.66 3kdgA1 ARG 625 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3kdgA1 ARG 625 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 3kdgA1 VAL 626 H -0.01 0.05 0.01 -0.55 8.24 7.74 3kdgA1 VAL 626 HA -0.02 0.27 0.86 -0.75 4.13 4.49 3kdgA1 VAL 626 HB -0.03 0.03 0.10 -0.04 2.12 2.18 3kdgA1 VAL 626 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.82 3kdgA1 VAL 626 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 3kdgA1 MET 627 H -0.03 0.01 -0.35 -0.55 8.47 7.54 3kdgA1 MET 627 HA -0.05 0.26 0.63 -0.75 4.52 4.61 3kdgA1 MET 627 HB2 -0.10 0.05 -0.08 -0.04 2.15 1.98 3kdgA1 MET 627 HB3 -0.11 0.03 -0.01 -0.04 2.03 1.90 3kdgA1 MET 627 HG2 -0.12 0.14 -0.43 -0.04 2.63 2.17 3kdgA1 MET 627 HG3 -0.15 -0.09 -0.34 -0.04 2.56 1.94 3kdgA1 MET 627 HE3 -0.37 0.00 -0.05 -0.04 2.10 1.64