============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 -15.505 13.830 -8.095 -99.200 -91.000 TYR 9 0.840 -22.261 10.181 -22.297 -99.200 -91.000 TYR 38 0.840 -0.004 8.590 -7.247 -99.200 -91.000 HIS 42 0.900 -9.449 0.397 -12.846 -99.200 -91.000 TRP 66 1.040 -3.632 16.339 -8.843 -99.200 -91.000 TRP6 66 1.020 -4.605 15.518 -6.814 -99.200 -91.000 TYR 72 0.840 -10.344 6.149 -19.211 -99.200 -91.000 HIS 73 0.900 -8.493 7.973 -26.186 -99.200 -91.000 PHE 95 1.000 15.298 5.046 -2.522 -99.200 -91.000 HIS 97 0.900 3.783 0.739 1.456 -99.200 -91.000 PHE 100 1.000 -2.829 1.987 -0.877 -99.200 -91.000 PHE 106 1.000 -21.882 9.941 -9.776 -99.200 -91.000 PHE 119 1.000 -20.876 14.363 -9.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3hA15 GLY 384 H 0.02 -0.13 0.21 -0.55 8.43 7.99 2k3hA15 GLY 384 HA2 0.04 -0.08 0.24 -0.51 4.01 3.70 2k3hA15 GLY 384 HA3 0.03 -0.11 0.31 -0.51 4.01 3.73 2k3hA15 ALA 385 H 0.05 0.56 0.34 -0.55 8.40 8.81 2k3hA15 ALA 385 HA 0.07 0.22 1.05 -0.75 4.34 4.93 2k3hA15 ALA 385 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.36 2k3hA15 LEU 386 H 0.13 0.69 0.36 -0.55 8.37 9.00 2k3hA15 LEU 386 HA 0.19 0.19 1.00 -0.75 4.35 4.98 2k3hA15 LEU 386 HB2 0.14 0.01 -0.24 -0.04 1.64 1.51 2k3hA15 LEU 386 HB3 0.28 -0.04 -0.04 -0.04 1.64 1.81 2k3hA15 LEU 386 HG 0.32 -0.01 -0.17 -0.04 1.64 1.74 2k3hA15 LEU 386 HD13 0.26 0.02 -0.14 -0.04 0.93 1.03 2k3hA15 LEU 386 HD23 -0.11 -0.02 -0.19 -0.04 0.89 0.53 2k3hA15 GLU 387 H 0.23 0.60 0.33 -0.55 8.60 9.22 2k3hA15 GLU 387 HA -0.01 0.42 1.18 -0.75 4.29 5.13 2k3hA15 GLU 387 HB2 0.09 0.09 0.21 -0.04 2.09 2.44 2k3hA15 GLU 387 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 2k3hA15 GLU 387 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 2k3hA15 GLU 387 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.11 2k3hA15 PHE 388 H -0.51 0.63 0.38 -0.55 8.34 8.28 2k3hA15 PHE 388 HA 0.08 -0.07 1.09 -0.75 4.62 4.96 2k3hA15 PHE 388 HB2 0.05 0.04 -0.16 -0.04 3.15 3.04 2k3hA15 PHE 388 HB3 0.05 -0.04 -0.08 -0.04 3.06 2.94 2k3hA15 PHE 388 HD2 0.01 -0.07 -0.39 -0.04 7.28 6.79 2k3hA15 PHE 388 HE2 -0.28 0.05 -0.15 -0.04 7.38 6.95 2k3hA15 PHE 388 HZ -0.13 0.01 -0.13 -0.04 7.32 7.03 2k3hA15 SER 389 H 0.18 1.31 0.45 -0.55 8.46 9.86 2k3hA15 SER 389 HA 0.06 0.17 1.04 -0.75 4.49 5.01 2k3hA15 SER 389 HB2 0.03 0.01 -0.02 -0.04 3.95 3.93 2k3hA15 SER 389 HB3 0.06 -0.01 0.03 -0.04 3.93 3.96 2k3hA15 LEU 390 H 0.17 0.57 0.29 -0.55 8.37 8.86 2k3hA15 LEU 390 HA 0.16 0.18 1.12 -0.75 4.35 5.05 2k3hA15 LEU 390 HB2 0.30 0.02 0.11 -0.04 1.64 2.03 2k3hA15 LEU 390 HB3 0.19 0.02 0.01 -0.04 1.64 1.82 2k3hA15 LEU 390 HG 0.34 -0.02 -0.29 -0.04 1.64 1.62 2k3hA15 LEU 390 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 2k3hA15 LEU 390 HD23 0.18 0.02 -0.19 -0.04 0.89 0.86 2k3hA15 LEU 391 H 0.14 0.90 0.35 -0.55 8.37 9.22 2k3hA15 LEU 391 HA 0.12 0.28 1.02 -0.75 4.35 5.02 2k3hA15 LEU 391 HB2 0.07 0.01 -0.14 -0.04 1.64 1.54 2k3hA15 LEU 391 HB3 0.09 -0.02 0.08 -0.04 1.64 1.76 2k3hA15 LEU 391 HG 0.08 -0.09 -0.39 -0.04 1.64 1.21 2k3hA15 LEU 391 HD13 0.05 0.01 -0.23 -0.04 0.93 0.72 2k3hA15 LEU 391 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.76 2k3hA15 TYR 392 H 0.20 0.60 0.24 -0.55 8.29 8.77 2k3hA15 TYR 392 HA 0.07 0.16 0.96 -0.75 4.56 4.99 2k3hA15 TYR 392 HB2 0.08 0.01 -0.09 -0.04 3.06 3.02 2k3hA15 TYR 392 HB3 0.07 0.19 0.04 -0.04 2.98 3.24 2k3hA15 TYR 392 HD2 0.05 0.07 -0.56 -0.04 7.15 6.67 2k3hA15 TYR 392 HE2 0.03 0.05 -0.21 -0.04 6.85 6.68 2k3hA15 ASP 393 H 0.24 0.64 0.24 -0.55 8.40 8.97 2k3hA15 ASP 393 HA -0.15 0.04 0.97 -0.75 4.63 4.75 2k3hA15 ASP 393 HB2 0.00 0.08 0.04 -0.04 2.71 2.79 2k3hA15 ASP 393 HB3 0.07 0.22 0.14 -0.04 2.70 3.09 2k3hA15 GLN 394 H -0.21 0.18 0.23 -0.55 8.47 8.13 2k3hA15 GLN 394 HA -0.03 0.19 0.72 -0.75 4.36 4.49 2k3hA15 GLN 394 HB2 -0.06 0.09 -0.01 -0.04 2.15 2.14 2k3hA15 GLN 394 HB3 -0.28 0.03 0.05 -0.04 2.02 1.78 2k3hA15 GLN 394 HG2 -0.21 -0.03 0.10 -0.04 2.40 2.21 2k3hA15 GLN 394 HG3 -0.09 -0.17 0.16 -0.04 2.39 2.25 2k3hA15 GLN 394 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.82 2k3hA15 GLN 394 HE22 -0.04 0.06 -0.02 -0.04 7.69 7.66 2k3hA15 ASP 395 H -0.05 0.06 0.11 -0.55 8.40 7.98 2k3hA15 ASP 395 HA -0.00 0.12 0.37 -0.75 4.63 4.37 2k3hA15 ASP 395 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 2k3hA15 ASP 395 HB3 -0.00 0.09 0.06 -0.04 2.70 2.81 2k3hA15 ASN 396 H 0.02 -0.07 -0.44 -0.55 8.53 7.50 2k3hA15 ASN 396 HA 0.04 0.26 0.78 -0.75 4.76 5.09 2k3hA15 ASN 396 HB2 0.04 -0.09 -0.06 -0.04 2.88 2.73 2k3hA15 ASN 396 HB3 0.05 0.03 0.00 -0.04 2.79 2.83 2k3hA15 ASN 396 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 2k3hA15 ASN 396 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.70 2k3hA15 SER 397 H 0.06 -0.05 -0.59 -0.55 8.46 7.33 2k3hA15 SER 397 HA 0.21 0.06 0.44 -0.75 4.49 4.45 2k3hA15 SER 397 HB2 0.12 -0.07 0.24 -0.04 3.95 4.20 2k3hA15 SER 397 HB3 0.09 -0.01 -0.07 -0.04 3.93 3.89 2k3hA15 ASN 398 H 0.14 0.14 -0.11 -0.55 8.53 8.15 2k3hA15 ASN 398 HA 0.14 0.20 0.93 -0.75 4.76 5.27 2k3hA15 ASN 398 HB2 0.09 -0.14 -0.00 -0.04 2.88 2.79 2k3hA15 ASN 398 HB3 0.11 0.01 -0.16 -0.04 2.79 2.71 2k3hA15 ASN 398 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 2k3hA15 ASN 398 HD22 0.05 0.05 -0.07 -0.04 7.74 7.73 2k3hA15 LEU 399 H 0.15 0.54 0.23 -0.55 8.37 8.74 2k3hA15 LEU 399 HA 0.17 0.10 0.78 -0.75 4.35 4.65 2k3hA15 LEU 399 HB2 0.03 -0.03 0.00 -0.04 1.64 1.61 2k3hA15 LEU 399 HB3 0.14 0.07 0.24 -0.04 1.64 2.05 2k3hA15 LEU 399 HG 0.17 -0.02 -0.27 -0.04 1.64 1.47 2k3hA15 LEU 399 HD13 0.07 0.02 -0.13 -0.04 0.93 0.85 2k3hA15 LEU 399 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.71 2k3hA15 GLN 400 H 0.15 0.64 0.37 -0.55 8.47 9.08 2k3hA15 GLN 400 HA 0.10 0.20 1.01 -0.75 4.36 4.92 2k3hA15 GLN 400 HB2 0.10 0.08 0.17 -0.04 2.15 2.46 2k3hA15 GLN 400 HB3 0.08 0.01 -0.11 -0.04 2.02 1.96 2k3hA15 GLN 400 HG2 0.09 -0.03 -0.27 -0.04 2.40 2.15 2k3hA15 GLN 400 HG3 0.09 0.00 -0.20 -0.04 2.39 2.24 2k3hA15 GLN 400 HE21 0.03 0.02 -0.10 -0.04 6.97 6.88 2k3hA15 GLN 400 HE22 0.05 -0.04 -0.12 -0.04 7.69 7.54 2k3hA15 CYS 401 H 0.08 0.91 0.35 -0.55 8.50 9.28 2k3hA15 CYS 401 HA 0.12 0.13 1.05 -0.75 4.58 5.12 2k3hA15 CYS 401 HB2 0.11 -0.02 -0.11 -0.04 2.97 2.91 2k3hA15 CYS 401 HB3 0.07 0.03 0.11 -0.04 2.97 3.14 2k3hA15 THR 402 H 0.13 1.15 0.39 -0.55 8.28 9.41 2k3hA15 THR 402 HA 0.08 0.36 1.12 -0.75 4.39 5.19 2k3hA15 THR 402 HB 0.09 -0.13 0.08 -0.04 4.32 4.32 2k3hA15 THR 402 HG23 0.07 0.01 -0.26 -0.04 1.22 0.99 2k3hA15 ILE 403 H 0.08 0.45 0.18 -0.55 8.25 8.42 2k3hA15 ILE 403 HA 0.23 0.01 0.75 -0.75 4.18 4.41 2k3hA15 ILE 403 HB -0.01 0.01 0.01 -0.04 1.89 1.85 2k3hA15 ILE 403 HG12 -0.15 -0.00 -0.12 -0.04 1.49 1.18 2k3hA15 ILE 403 HG13 0.36 -0.04 -0.35 -0.04 1.21 1.14 2k3hA15 ILE 403 HG23 0.02 0.04 0.11 -0.04 0.93 1.05 2k3hA15 ILE 403 HD13 0.14 0.04 -0.12 -0.04 0.88 0.90 2k3hA15 ILE 404 H 0.23 0.39 0.53 -0.55 8.25 8.85 2k3hA15 ILE 404 HA 0.14 0.04 0.65 -0.75 4.18 4.26 2k3hA15 ILE 404 HB 0.12 0.06 0.17 -0.04 1.89 2.20 2k3hA15 ILE 404 HG12 0.08 0.01 -0.09 -0.04 1.49 1.44 2k3hA15 ILE 404 HG13 0.12 -0.01 0.01 -0.04 1.21 1.29 2k3hA15 ILE 404 HG23 0.06 0.00 -0.10 -0.04 0.93 0.84 2k3hA15 ILE 404 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.68 2k3hA15 ARG 405 H 0.19 0.43 0.36 -0.55 8.46 8.88 2k3hA15 ARG 405 HA 0.13 -0.03 0.72 -0.75 4.34 4.41 2k3hA15 ARG 405 HB2 -0.04 0.23 0.13 -0.04 1.90 2.18 2k3hA15 ARG 405 HB3 0.03 0.02 -0.27 -0.04 1.80 1.55 2k3hA15 ARG 405 HG2 0.06 -0.13 -0.03 -0.04 1.67 1.53 2k3hA15 ARG 405 HG3 0.03 0.07 -0.42 -0.04 1.67 1.31 2k3hA15 ARG 405 HD2 -0.01 0.07 -0.13 -0.04 3.22 3.11 2k3hA15 ARG 405 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.03 2k3hA15 ALA 406 H -0.06 0.65 0.30 -0.55 8.40 8.75 2k3hA15 ALA 406 HA 0.14 0.23 1.02 -0.75 4.34 4.97 2k3hA15 ALA 406 HB3 0.14 0.00 0.00 -0.04 1.41 1.52 2k3hA15 LYS 407 H 0.06 0.61 0.27 -0.55 8.42 8.81 2k3hA15 LYS 407 HA -0.01 0.11 0.96 -0.75 4.32 4.63 2k3hA15 LYS 407 HB2 0.02 -0.01 -0.16 -0.04 1.87 1.69 2k3hA15 LYS 407 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 2k3hA15 LYS 407 HG2 0.00 0.02 -0.12 -0.04 1.46 1.33 2k3hA15 LYS 407 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 2k3hA15 LYS 407 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 2k3hA15 LYS 407 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 2k3hA15 LYS 407 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 2k3hA15 LYS 407 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2k3hA15 GLY 408 H -0.01 0.10 0.14 -0.55 8.43 8.12 2k3hA15 GLY 408 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 2k3hA15 GLY 408 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 2k3hA15 LEU 409 H -0.00 0.33 0.19 -0.55 8.37 8.34 2k3hA15 LEU 409 HA 0.02 0.12 0.85 -0.75 4.35 4.58 2k3hA15 LEU 409 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 2k3hA15 LEU 409 HB3 0.02 0.04 -0.06 -0.04 1.64 1.60 2k3hA15 LEU 409 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 2k3hA15 LEU 409 HD13 0.00 -0.05 -0.24 -0.04 0.93 0.61 2k3hA15 LEU 409 HD23 0.06 0.03 -0.26 -0.04 0.89 0.67 2k3hA15 LYS 410 H 0.02 0.11 0.12 -0.55 8.42 8.12 2k3hA15 LYS 410 HA 0.01 0.03 0.38 -0.75 4.32 3.99 2k3hA15 LYS 410 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2k3hA15 LYS 410 HB3 0.01 0.04 0.04 -0.04 1.79 1.85 2k3hA15 LYS 410 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2k3hA15 LYS 410 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 2k3hA15 LYS 410 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2k3hA15 LYS 410 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 2k3hA15 LYS 410 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 2k3hA15 LYS 410 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2k3hA15 PRO 411 HA 0.00 -0.03 0.31 -0.51 4.44 4.21 2k3hA15 PRO 411 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 2k3hA15 PRO 411 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 2k3hA15 PRO 411 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2k3hA15 PRO 411 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2k3hA15 PRO 411 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2k3hA15 PRO 411 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2k3hA15 MET 412 H -0.00 0.07 0.05 -0.55 8.47 8.04 2k3hA15 MET 412 HA -0.01 0.23 0.88 -0.75 4.52 4.87 2k3hA15 MET 412 HB2 -0.00 0.11 0.21 -0.04 2.15 2.43 2k3hA15 MET 412 HB3 -0.00 -0.12 0.12 -0.04 2.03 1.98 2k3hA15 MET 412 HG2 0.00 0.36 -0.30 -0.04 2.63 2.65 2k3hA15 MET 412 HG3 0.00 0.01 -0.11 -0.04 2.56 2.42 2k3hA15 MET 412 HE3 -0.02 0.05 -0.04 -0.04 2.10 2.05 2k3hA15 ASP 413 H -0.01 0.49 0.24 -0.55 8.40 8.58 2k3hA15 ASP 413 HA -0.02 0.19 0.83 -0.75 4.63 4.87 2k3hA15 ASP 413 HB2 -0.01 -0.16 0.12 -0.04 2.71 2.62 2k3hA15 ASP 413 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 2k3hA15 SER 414 H -0.01 0.23 0.15 -0.55 8.46 8.28 2k3hA15 SER 414 HA -0.00 0.12 0.29 -0.75 4.49 4.15 2k3hA15 SER 414 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 2k3hA15 SER 414 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2k3hA15 ASN 415 H -0.01 -0.11 -0.76 -0.55 8.53 7.11 2k3hA15 ASN 415 HA -0.01 0.14 0.45 -0.75 4.76 4.59 2k3hA15 ASN 415 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.85 2k3hA15 ASN 415 HB3 -0.01 -0.12 -0.00 -0.04 2.79 2.61 2k3hA15 ASN 415 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 2k3hA15 ASN 415 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 2k3hA15 GLY 416 H -0.01 0.83 -0.07 -0.55 8.43 8.64 2k3hA15 GLY 416 HA2 -0.00 0.01 0.31 -0.51 4.01 3.81 2k3hA15 GLY 416 HA3 -0.01 0.17 0.77 -0.51 4.01 4.43 2k3hA15 LEU 417 H -0.01 -0.09 -0.08 -0.55 8.37 7.64 2k3hA15 LEU 417 HA -0.01 0.28 0.81 -0.75 4.35 4.68 2k3hA15 LEU 417 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.57 2k3hA15 LEU 417 HB3 -0.01 -0.06 0.19 -0.04 1.64 1.73 2k3hA15 LEU 417 HG -0.01 -0.04 -0.27 -0.04 1.64 1.29 2k3hA15 LEU 417 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 2k3hA15 LEU 417 HD23 -0.01 0.05 -0.28 -0.04 0.89 0.62 2k3hA15 ALA 418 H -0.00 0.13 0.29 -0.55 8.40 8.26 2k3hA15 ALA 418 HA 0.01 0.02 0.48 -0.75 4.34 4.09 2k3hA15 ALA 418 HB3 0.00 0.07 -0.13 -0.04 1.41 1.31 2k3hA15 ASP 419 H 0.04 0.19 0.06 -0.55 8.40 8.13 2k3hA15 ASP 419 HA 0.06 0.27 0.98 -0.75 4.63 5.18 2k3hA15 ASP 419 HB2 0.07 0.21 0.36 -0.04 2.71 3.31 2k3hA15 ASP 419 HB3 0.07 0.12 0.17 -0.04 2.70 3.01 2k3hA15 PRO 420 HA 0.17 0.13 0.77 -0.51 4.44 5.00 2k3hA15 PRO 420 HB2 0.43 0.03 -0.11 -0.04 2.28 2.60 2k3hA15 PRO 420 HB3 0.13 0.02 -0.07 -0.04 2.02 2.06 2k3hA15 PRO 420 HG2 -0.02 -0.02 -0.08 -0.04 2.03 1.87 2k3hA15 PRO 420 HG3 -0.02 0.01 -0.20 -0.04 2.03 1.78 2k3hA15 PRO 420 HD2 0.06 0.19 -0.05 -0.04 3.68 3.84 2k3hA15 PRO 420 HD3 0.03 0.06 -0.40 -0.04 3.65 3.30 2k3hA15 TYR 421 H -0.06 0.69 0.42 -0.55 8.29 8.79 2k3hA15 TYR 421 HA 0.30 0.17 0.76 -0.75 4.56 5.04 2k3hA15 TYR 421 HB2 -0.01 0.13 -0.06 -0.04 3.06 3.08 2k3hA15 TYR 421 HB3 0.11 -0.02 -0.18 -0.04 2.98 2.85 2k3hA15 TYR 421 HD2 -0.02 0.06 -0.20 -0.04 7.15 6.96 2k3hA15 TYR 421 HE2 -0.04 -0.04 -0.43 -0.04 6.85 6.30 2k3hA15 VAL 422 H -0.41 0.27 0.14 -0.55 8.24 7.70 2k3hA15 VAL 422 HA -0.50 0.23 1.06 -0.75 4.13 4.16 2k3hA15 VAL 422 HB -0.84 -0.04 0.06 -0.04 2.12 1.26 2k3hA15 VAL 422 HG13 -0.36 -0.00 -0.19 -0.04 0.97 0.37 2k3hA15 VAL 422 HG23 -1.88 -0.01 -0.23 -0.04 0.95 -1.21 2k3hA15 LYS 423 H -0.20 0.68 0.31 -0.55 8.42 8.65 2k3hA15 LYS 423 HA -0.04 0.13 1.01 -0.75 4.32 4.67 2k3hA15 LYS 423 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 2k3hA15 LYS 423 HB3 0.04 0.02 -0.08 -0.04 1.79 1.74 2k3hA15 LYS 423 HG2 0.08 0.00 0.04 -0.04 1.46 1.53 2k3hA15 LYS 423 HG3 0.27 -0.01 -0.38 -0.04 1.46 1.30 2k3hA15 LYS 423 HD2 0.20 0.01 -0.11 -0.04 1.69 1.74 2k3hA15 LYS 423 HD3 0.23 -0.04 -0.13 -0.04 1.68 1.71 2k3hA15 LYS 423 HE2 0.09 -0.03 -0.13 -0.04 2.99 2.89 2k3hA15 LYS 423 HE3 0.05 0.04 -0.15 -0.04 2.99 2.88 2k3hA15 LEU 424 H -0.03 0.67 0.33 -0.55 8.37 8.79 2k3hA15 LEU 424 HA -0.01 0.17 0.95 -0.75 4.35 4.71 2k3hA15 LEU 424 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 2k3hA15 LEU 424 HB3 0.18 -0.01 -0.03 -0.04 1.64 1.74 2k3hA15 LEU 424 HG 0.02 0.10 -0.01 -0.04 1.64 1.70 2k3hA15 LEU 424 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2k3hA15 LEU 424 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 2k3hA15 HIS 425 H 0.08 0.60 0.38 -0.55 8.41 8.92 2k3hA15 HIS 425 HA 0.02 0.27 0.99 -0.75 4.63 5.16 2k3hA15 HIS 425 HB2 -0.01 -0.01 -0.19 -0.04 3.26 3.02 2k3hA15 HIS 425 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.12 2k3hA15 HIS 425 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2k3hA15 HIS 425 HE1 -0.04 0.04 -0.14 -0.04 7.75 7.57 2k3hA15 LEU 426 H 0.05 0.55 0.23 -0.55 8.37 8.65 2k3hA15 LEU 426 HA -0.01 0.23 1.00 -0.75 4.35 4.81 2k3hA15 LEU 426 HB2 -0.32 0.06 0.15 -0.04 1.64 1.49 2k3hA15 LEU 426 HB3 -0.17 -0.01 -0.09 -0.04 1.64 1.33 2k3hA15 LEU 426 HG -0.16 -0.01 -0.11 -0.04 1.64 1.33 2k3hA15 LEU 426 HD13 -0.07 0.05 -0.34 -0.04 0.93 0.52 2k3hA15 LEU 426 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.03 2k3hA15 LEU 427 H -0.04 0.58 0.33 -0.55 8.37 8.70 2k3hA15 LEU 427 HA -0.02 0.03 0.70 -0.75 4.35 4.31 2k3hA15 LEU 427 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 2k3hA15 LEU 427 HB3 -0.10 -0.03 0.05 -0.04 1.64 1.53 2k3hA15 LEU 427 HG -0.14 0.19 -0.51 -0.04 1.64 1.14 2k3hA15 LEU 427 HD13 -0.38 -0.00 -0.32 -0.04 0.93 0.19 2k3hA15 LEU 427 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.41 2k3hA15 PRO 428 HA -0.04 0.04 0.41 -0.51 4.44 4.34 2k3hA15 PRO 428 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.21 2k3hA15 PRO 428 HB3 -0.04 0.02 0.09 -0.04 2.02 2.06 2k3hA15 PRO 428 HG2 -0.04 0.07 0.10 -0.04 2.03 2.12 2k3hA15 PRO 428 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 2k3hA15 PRO 428 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 2k3hA15 PRO 428 HD3 -0.06 0.19 0.56 -0.04 3.65 4.30 2k3hA15 GLY 429 H -0.00 0.24 0.23 -0.55 8.43 8.35 2k3hA15 GLY 429 HA2 -0.02 0.05 0.42 -0.51 4.01 3.94 2k3hA15 GLY 429 HA3 -0.02 0.16 0.32 -0.51 4.01 3.96 2k3hA15 ALA 430 H -0.02 0.17 0.16 -0.55 8.40 8.16 2k3hA15 ALA 430 HA 0.01 0.12 0.66 -0.75 4.34 4.38 2k3hA15 ALA 430 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2k3hA15 SER 431 H 0.02 0.23 0.21 -0.55 8.46 8.38 2k3hA15 SER 431 HA -0.04 0.08 0.23 -0.75 4.49 4.01 2k3hA15 SER 431 HB2 0.01 0.06 0.04 -0.04 3.95 4.03 2k3hA15 SER 431 HB3 0.07 0.04 0.09 -0.04 3.93 4.10 2k3hA15 LYS 432 H -0.01 -0.16 -1.31 -0.55 8.42 6.39 2k3hA15 LYS 432 HA -0.01 0.04 0.30 -0.75 4.32 3.90 2k3hA15 LYS 432 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.85 2k3hA15 LYS 432 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.79 2k3hA15 LYS 432 HG2 -0.01 0.06 -0.23 -0.04 1.46 1.24 2k3hA15 LYS 432 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 2k3hA15 LYS 432 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2k3hA15 LYS 432 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2k3hA15 LYS 432 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2k3hA15 LYS 432 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 2k3hA15 SER 433 H -0.02 0.06 -0.02 -0.55 8.46 7.93 2k3hA15 SER 433 HA -0.01 0.26 0.70 -0.75 4.49 4.68 2k3hA15 SER 433 HB2 -0.00 -0.04 -0.02 -0.04 3.95 3.84 2k3hA15 SER 433 HB3 0.01 0.02 0.19 -0.04 3.93 4.10 2k3hA15 ASN 434 H -0.05 0.14 -0.02 -0.55 8.53 8.06 2k3hA15 ASN 434 HA -0.09 0.09 0.40 -0.75 4.76 4.40 2k3hA15 ASN 434 HB2 -0.21 -0.01 0.14 -0.04 2.88 2.76 2k3hA15 ASN 434 HB3 -0.10 -0.02 0.07 -0.04 2.79 2.70 2k3hA15 ASN 434 HD21 -0.02 0.13 -0.95 -0.04 7.03 6.15 2k3hA15 ASN 434 HD22 0.06 -0.03 -0.67 -0.04 7.74 7.05 2k3hA15 LYS 435 H 0.01 0.15 -1.33 -0.55 8.42 6.69 2k3hA15 LYS 435 HA -0.03 0.32 1.00 -0.75 4.32 4.86 2k3hA15 LYS 435 HB2 -0.09 -0.00 -0.11 -0.04 1.87 1.62 2k3hA15 LYS 435 HB3 -0.42 -0.02 -0.06 -0.04 1.79 1.25 2k3hA15 LYS 435 HG2 -0.19 -0.18 -0.26 -0.04 1.46 0.79 2k3hA15 LYS 435 HG3 -0.07 0.04 -0.02 -0.04 1.46 1.37 2k3hA15 LYS 435 HD2 -0.12 -0.08 -0.06 -0.04 1.69 1.39 2k3hA15 LYS 435 HD3 -0.05 0.21 -0.00 -0.04 1.68 1.80 2k3hA15 LYS 435 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 2k3hA15 LYS 435 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2k3hA15 LEU 436 H 0.06 0.50 0.24 -0.55 8.37 8.62 2k3hA15 LEU 436 HA -0.07 0.17 0.97 -0.75 4.35 4.67 2k3hA15 LEU 436 HB2 -0.25 -0.06 0.05 -0.04 1.64 1.34 2k3hA15 LEU 436 HB3 -0.17 0.02 -0.04 -0.04 1.64 1.42 2k3hA15 LEU 436 HG -0.27 0.09 -0.31 -0.04 1.64 1.11 2k3hA15 LEU 436 HD13 -1.09 -0.03 -0.08 -0.04 0.93 -0.31 2k3hA15 LEU 436 HD23 -0.13 -0.00 0.09 -0.04 0.89 0.80 2k3hA15 ARG 437 H -0.05 0.18 0.18 -0.55 8.46 8.23 2k3hA15 ARG 437 HA -0.01 0.09 0.99 -0.75 4.34 4.65 2k3hA15 ARG 437 HB2 -0.01 0.10 0.07 -0.04 1.90 2.02 2k3hA15 ARG 437 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 2k3hA15 ARG 437 HG2 -0.03 -0.07 0.19 -0.04 1.67 1.72 2k3hA15 ARG 437 HG3 -0.03 0.07 -0.08 -0.04 1.67 1.59 2k3hA15 ARG 437 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 2k3hA15 ARG 437 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2k3hA15 THR 438 H -0.05 0.72 0.41 -0.55 8.28 8.81 2k3hA15 THR 438 HA -0.06 0.06 0.60 -0.75 4.39 4.24 2k3hA15 THR 438 HB -0.35 -0.07 0.15 -0.04 4.32 4.01 2k3hA15 THR 438 HG23 -0.20 -0.07 0.06 -0.04 1.22 0.97 2k3hA15 LYS 439 H 0.03 0.05 0.16 -0.55 8.42 8.10 2k3hA15 LYS 439 HA 0.07 0.10 0.46 -0.75 4.32 4.19 2k3hA15 LYS 439 HB2 0.22 -0.02 0.11 -0.04 1.87 2.14 2k3hA15 LYS 439 HB3 0.16 0.06 0.02 -0.04 1.79 1.98 2k3hA15 LYS 439 HG2 0.06 0.02 0.06 -0.04 1.46 1.56 2k3hA15 LYS 439 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 2k3hA15 LYS 439 HD2 0.10 0.02 0.04 -0.04 1.69 1.81 2k3hA15 LYS 439 HD3 0.08 0.03 0.03 -0.04 1.68 1.77 2k3hA15 LYS 439 HE2 0.04 -0.00 0.03 -0.04 2.99 3.01 2k3hA15 LYS 439 HE3 0.04 -0.02 0.03 -0.04 2.99 3.01 2k3hA15 THR 440 H 0.11 0.14 0.16 -0.55 8.28 8.14 2k3hA15 THR 440 HA 0.37 0.21 0.98 -0.75 4.39 5.19 2k3hA15 THR 440 HB 0.05 -0.06 0.10 -0.04 4.32 4.37 2k3hA15 THR 440 HG23 0.13 0.02 -0.27 -0.04 1.22 1.06 2k3hA15 LEU 441 H 0.33 0.56 0.24 -0.55 8.37 8.95 2k3hA15 LEU 441 HA 0.06 0.09 0.72 -0.75 4.35 4.47 2k3hA15 LEU 441 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2k3hA15 LEU 441 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.57 2k3hA15 LEU 441 HG -0.03 0.02 0.01 -0.04 1.64 1.60 2k3hA15 LEU 441 HD13 0.18 0.01 -0.29 -0.04 0.93 0.80 2k3hA15 LEU 441 HD23 -0.40 0.02 -0.05 -0.04 0.89 0.42 2k3hA15 ARG 442 H 0.01 0.15 0.19 -0.55 8.46 8.26 2k3hA15 ARG 442 HA 0.03 0.14 1.00 -0.75 4.34 4.76 2k3hA15 ARG 442 HB2 0.01 -0.05 0.05 -0.04 1.90 1.88 2k3hA15 ARG 442 HB3 0.02 0.04 -0.04 -0.04 1.80 1.79 2k3hA15 ARG 442 HG2 0.01 -0.04 0.15 -0.04 1.67 1.75 2k3hA15 ARG 442 HG3 0.00 0.04 -0.08 -0.04 1.67 1.59 2k3hA15 ARG 442 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2k3hA15 ARG 442 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2k3hA15 ASN 443 H 0.01 0.05 0.16 -0.55 8.53 8.20 2k3hA15 ASN 443 HA -0.01 -0.30 0.54 -0.75 4.76 4.24 2k3hA15 ASN 443 HB2 -0.01 0.10 -0.05 -0.04 2.88 2.88 2k3hA15 ASN 443 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 2k3hA15 ASN 443 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 2k3hA15 ASN 443 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 2k3hA15 THR 444 H -0.02 0.27 0.19 -0.55 8.28 8.18 2k3hA15 THR 444 HA -0.04 0.13 0.53 -0.75 4.39 4.26 2k3hA15 THR 444 HB -0.07 0.24 -0.12 -0.04 4.32 4.33 2k3hA15 THR 444 HG23 -0.07 -0.00 -0.43 -0.04 1.22 0.68 2k3hA15 ARG 445 H -0.06 -0.15 0.13 -0.55 8.46 7.82 2k3hA15 ARG 445 HA -0.03 0.18 0.56 -0.75 4.34 4.29 2k3hA15 ARG 445 HB2 -0.03 -0.02 -0.05 -0.04 1.90 1.77 2k3hA15 ARG 445 HB3 -0.02 0.05 0.10 -0.04 1.80 1.90 2k3hA15 ARG 445 HG2 -0.01 0.16 -0.09 -0.04 1.67 1.69 2k3hA15 ARG 445 HG3 -0.02 -0.12 -0.60 -0.04 1.67 0.89 2k3hA15 ARG 445 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2k3hA15 ARG 445 HD3 -0.01 0.12 -0.05 -0.04 3.22 3.24 2k3hA15 ASN 446 H -0.08 -0.26 0.03 -0.55 8.53 7.67 2k3hA15 ASN 446 HA -0.08 0.18 0.63 -0.75 4.76 4.74 2k3hA15 ASN 446 HB2 -0.04 -0.03 -0.12 -0.04 2.88 2.65 2k3hA15 ASN 446 HB3 -0.06 0.01 0.22 -0.04 2.79 2.92 2k3hA15 ASN 446 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.98 2k3hA15 ASN 446 HD22 -0.07 -0.03 -0.05 -0.04 7.74 7.55 2k3hA15 PRO 447 HA -0.31 0.11 0.55 -0.51 4.44 4.28 2k3hA15 PRO 447 HB2 -1.16 0.06 -0.16 -0.04 2.28 0.98 2k3hA15 PRO 447 HB3 -0.40 0.03 -0.06 -0.04 2.02 1.55 2k3hA15 PRO 447 HG2 -0.90 -0.03 -0.06 -0.04 2.03 1.00 2k3hA15 PRO 447 HG3 -0.36 0.06 -0.14 -0.04 2.03 1.56 2k3hA15 PRO 447 HD2 -0.17 0.16 -0.04 -0.04 3.68 3.59 2k3hA15 PRO 447 HD3 -0.15 0.04 -0.33 -0.04 3.65 3.17 2k3hA15 VAL 448 H -0.36 0.22 0.14 -0.55 8.24 7.69 2k3hA15 VAL 448 HA -0.17 0.05 1.06 -0.75 4.13 4.32 2k3hA15 VAL 448 HB -0.11 -0.01 0.16 -0.04 2.12 2.12 2k3hA15 VAL 448 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.88 2k3hA15 VAL 448 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 2k3hA15 TRP 449 H 0.14 0.21 0.13 -0.55 7.97 7.90 2k3hA15 TRP 449 HA 0.03 0.12 0.65 -0.75 4.62 4.66 2k3hA15 TRP 449 HB2 0.04 0.00 -0.02 -0.04 3.23 3.21 2k3hA15 TRP 449 HB3 0.03 -0.07 -0.01 -0.04 3.23 3.15 2k3hA15 TRP 449 HD1 0.03 -0.02 -0.04 -0.04 7.22 7.16 2k3hA15 TRP 449 HE1 0.06 0.15 0.01 -0.04 10.20 10.38 2k3hA15 TRP 449 HE3 0.03 -0.02 -0.23 -0.04 7.59 7.32 2k3hA15 TRP 449 HZ2 0.00 0.00 -0.66 -0.04 7.44 6.74 2k3hA15 TRP 449 HZ3 0.00 0.01 -0.18 -0.04 7.13 6.92 2k3hA15 TRP 449 HH2 -0.04 0.02 -0.20 -0.04 7.19 6.93 2k3hA15 ASN 450 H 0.25 0.40 0.36 -0.55 8.53 9.00 2k3hA15 ASN 450 HA 0.13 -0.03 0.35 -0.75 4.76 4.45 2k3hA15 ASN 450 HB2 0.07 -0.03 -0.05 -0.04 2.88 2.83 2k3hA15 ASN 450 HB3 0.08 0.15 -0.11 -0.04 2.79 2.86 2k3hA15 ASN 450 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 2k3hA15 ASN 450 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.67 2k3hA15 GLU 451 H 0.18 0.31 -0.10 -0.55 8.60 8.44 2k3hA15 GLU 451 HA 0.08 0.19 0.88 -0.75 4.29 4.69 2k3hA15 GLU 451 HB2 0.15 0.12 -0.05 -0.04 2.09 2.28 2k3hA15 GLU 451 HB3 0.07 -0.10 0.04 -0.04 1.99 1.96 2k3hA15 GLU 451 HG2 0.01 -0.03 -0.32 -0.04 2.34 1.96 2k3hA15 GLU 451 HG3 0.04 0.00 0.05 -0.04 2.34 2.40 2k3hA15 THR 452 H 0.04 0.20 0.12 -0.55 8.28 8.09 2k3hA15 THR 452 HA 0.05 0.22 0.90 -0.75 4.39 4.81 2k3hA15 THR 452 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 2k3hA15 THR 452 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.97 2k3hA15 LEU 453 H 0.02 0.78 0.35 -0.55 8.37 8.97 2k3hA15 LEU 453 HA -0.05 0.12 0.78 -0.75 4.35 4.44 2k3hA15 LEU 453 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 2k3hA15 LEU 453 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.45 2k3hA15 LEU 453 HG -0.04 -0.06 -0.23 -0.04 1.64 1.26 2k3hA15 LEU 453 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2k3hA15 LEU 453 HD23 -0.09 0.04 -0.15 -0.04 0.89 0.66 2k3hA15 GLN 454 H -0.06 0.21 0.19 -0.55 8.47 8.26 2k3hA15 GLN 454 HA 0.05 0.20 1.00 -0.75 4.36 4.86 2k3hA15 GLN 454 HB2 0.04 0.01 -0.11 -0.04 2.15 2.05 2k3hA15 GLN 454 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2k3hA15 GLN 454 HG2 0.20 -0.06 -0.42 -0.04 2.40 2.09 2k3hA15 GLN 454 HG3 0.12 0.01 -0.22 -0.04 2.39 2.25 2k3hA15 GLN 454 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 2k3hA15 GLN 454 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 2k3hA15 TYR 455 H 0.16 0.75 0.23 -0.55 8.29 8.88 2k3hA15 TYR 455 HA -0.07 0.19 0.90 -0.75 4.56 4.82 2k3hA15 TYR 455 HB2 0.00 0.09 0.16 -0.04 3.06 3.27 2k3hA15 TYR 455 HB3 -0.04 -0.07 0.02 -0.04 2.98 2.85 2k3hA15 TYR 455 HD2 -0.08 0.00 -0.11 -0.04 7.15 6.92 2k3hA15 TYR 455 HE2 -0.07 0.11 -0.11 -0.04 6.85 6.74 2k3hA15 HIS 456 H -0.35 0.26 0.07 -0.55 8.41 7.85 2k3hA15 HIS 456 HA 0.08 0.10 0.88 -0.75 4.63 4.93 2k3hA15 HIS 456 HB2 0.04 0.05 -0.00 -0.04 3.26 3.31 2k3hA15 HIS 456 HB3 0.04 -0.01 0.01 -0.04 3.20 3.20 2k3hA15 HIS 456 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 2k3hA15 HIS 456 HE1 -0.04 0.05 0.07 -0.04 7.75 7.78 2k3hA15 GLY 457 H 0.10 0.29 0.31 -0.55 8.43 8.58 2k3hA15 GLY 457 HA2 0.05 0.03 0.31 -0.51 4.01 3.90 2k3hA15 GLY 457 HA3 0.01 0.17 0.85 -0.51 4.01 4.54 2k3hA15 ILE 458 H 0.06 0.06 0.20 -0.55 8.25 8.02 2k3hA15 ILE 458 HA -0.02 0.06 0.62 -0.75 4.18 4.09 2k3hA15 ILE 458 HB 0.04 0.09 0.03 -0.04 1.89 2.01 2k3hA15 ILE 458 HG12 0.05 0.08 -0.15 -0.04 1.49 1.44 2k3hA15 ILE 458 HG13 -0.00 -0.02 -0.02 -0.04 1.21 1.13 2k3hA15 ILE 458 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.69 2k3hA15 ILE 458 HD13 -0.12 0.00 -0.22 -0.04 0.88 0.50 2k3hA15 THR 459 H -0.02 0.11 0.22 -0.55 8.28 8.04 2k3hA15 THR 459 HA 0.05 0.30 0.92 -0.75 4.39 4.90 2k3hA15 THR 459 HB 0.00 -0.12 0.08 -0.04 4.32 4.24 2k3hA15 THR 459 HG23 0.03 0.00 0.08 -0.04 1.22 1.29 2k3hA15 GLU 460 H 0.07 0.27 0.15 -0.55 8.60 8.55 2k3hA15 GLU 460 HA 0.07 0.09 0.31 -0.75 4.29 4.01 2k3hA15 GLU 460 HB2 0.05 0.03 0.02 -0.04 2.09 2.16 2k3hA15 GLU 460 HB3 0.11 0.08 0.07 -0.04 1.99 2.21 2k3hA15 GLU 460 HG2 0.18 0.00 0.10 -0.04 2.34 2.58 2k3hA15 GLU 460 HG3 0.08 -0.01 0.15 -0.04 2.34 2.51 2k3hA15 GLU 461 H 0.01 0.03 -0.45 -0.55 8.60 7.65 2k3hA15 GLU 461 HA -0.01 0.15 0.37 -0.75 4.29 4.05 2k3hA15 GLU 461 HB2 0.00 -0.00 0.04 -0.04 2.09 2.08 2k3hA15 GLU 461 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2k3hA15 GLU 461 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 2k3hA15 GLU 461 HG3 -0.02 0.03 -0.13 -0.04 2.34 2.18 2k3hA15 ASP 462 H -0.03 0.24 -0.15 -0.55 8.40 7.91 2k3hA15 ASP 462 HA -0.06 0.12 0.43 -0.75 4.63 4.37 2k3hA15 ASP 462 HB2 -0.06 -0.08 0.24 -0.04 2.71 2.77 2k3hA15 ASP 462 HB3 -0.08 0.04 0.00 -0.04 2.70 2.61 2k3hA15 MET 463 H -0.11 0.42 -0.21 -0.55 8.47 8.02 2k3hA15 MET 463 HA -0.16 0.02 0.36 -0.75 4.52 3.98 2k3hA15 MET 463 HB2 -0.28 0.09 -0.00 -0.04 2.15 1.92 2k3hA15 MET 463 HB3 -0.40 0.11 -0.15 -0.04 2.03 1.55 2k3hA15 MET 463 HG2 -0.26 -0.04 -0.18 -0.04 2.63 2.10 2k3hA15 MET 463 HG3 -0.99 -0.02 -0.21 -0.04 2.56 1.29 2k3hA15 MET 463 HE3 -0.54 0.01 -0.13 -0.04 2.10 1.40 2k3hA15 GLN 464 H -0.07 0.38 -0.33 -0.55 8.47 7.91 2k3hA15 GLN 464 HA -0.05 0.07 0.58 -0.75 4.36 4.21 2k3hA15 GLN 464 HB2 -0.01 0.06 0.11 -0.04 2.15 2.27 2k3hA15 GLN 464 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2k3hA15 GLN 464 HG2 -0.02 -0.00 0.19 -0.04 2.40 2.53 2k3hA15 GLN 464 HG3 -0.01 0.04 0.09 -0.04 2.39 2.47 2k3hA15 GLN 464 HE21 -0.01 0.01 0.05 -0.04 6.97 6.98 2k3hA15 GLN 464 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2k3hA15 ARG 465 H -0.07 0.02 -0.91 -0.55 8.46 6.95 2k3hA15 ARG 465 HA -0.05 0.09 0.74 -0.75 4.34 4.37 2k3hA15 ARG 465 HB2 -0.04 0.04 -0.12 -0.04 1.90 1.74 2k3hA15 ARG 465 HB3 -0.05 -0.00 0.06 -0.04 1.80 1.76 2k3hA15 ARG 465 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.42 2k3hA15 ARG 465 HG3 -0.04 -0.02 0.12 -0.04 1.67 1.69 2k3hA15 ARG 465 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.04 2k3hA15 ARG 465 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2k3hA15 LYS 466 H -0.08 0.47 0.18 -0.55 8.42 8.44 2k3hA15 LYS 466 HA -0.07 0.23 0.77 -0.75 4.32 4.50 2k3hA15 LYS 466 HB2 -0.09 0.09 0.08 -0.04 1.87 1.91 2k3hA15 LYS 466 HB3 -0.08 -0.10 -0.03 -0.04 1.79 1.54 2k3hA15 LYS 466 HG2 -0.07 0.18 -0.20 -0.04 1.46 1.34 2k3hA15 LYS 466 HG3 -0.07 -0.08 -0.09 -0.04 1.46 1.19 2k3hA15 LYS 466 HD2 -0.09 -0.13 0.00 -0.04 1.69 1.44 2k3hA15 LYS 466 HD3 -0.12 -0.07 -0.11 -0.04 1.68 1.33 2k3hA15 LYS 466 HE2 -0.09 -0.13 0.01 -0.04 2.99 2.74 2k3hA15 LYS 466 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 2k3hA15 THR 467 H -0.07 0.64 0.33 -0.55 8.28 8.63 2k3hA15 THR 467 HA -0.07 -0.15 1.16 -0.75 4.39 4.58 2k3hA15 THR 467 HB -0.07 0.04 0.16 -0.04 4.32 4.41 2k3hA15 THR 467 HG23 -0.06 -0.03 -0.32 -0.04 1.22 0.76 2k3hA15 LEU 468 H -0.01 0.50 0.35 -0.55 8.37 8.67 2k3hA15 LEU 468 HA -0.02 0.09 0.69 -0.75 4.35 4.35 2k3hA15 LEU 468 HB2 0.02 -0.03 0.03 -0.04 1.64 1.63 2k3hA15 LEU 468 HB3 0.06 -0.02 0.09 -0.04 1.64 1.73 2k3hA15 LEU 468 HG -0.01 0.07 -0.26 -0.04 1.64 1.40 2k3hA15 LEU 468 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 2k3hA15 LEU 468 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 2k3hA15 ARG 469 H -0.01 0.49 0.38 -0.55 8.46 8.76 2k3hA15 ARG 469 HA -0.07 0.22 1.01 -0.75 4.34 4.74 2k3hA15 ARG 469 HB2 -0.06 -0.05 0.05 -0.04 1.90 1.80 2k3hA15 ARG 469 HB3 -0.04 0.21 0.24 -0.04 1.80 2.17 2k3hA15 ARG 469 HG2 -0.04 -0.11 -0.26 -0.04 1.67 1.22 2k3hA15 ARG 469 HG3 -0.07 0.16 0.00 -0.04 1.67 1.72 2k3hA15 ARG 469 HD2 -0.08 -0.05 -0.10 -0.04 3.22 2.96 2k3hA15 ARG 469 HD3 -0.09 -0.00 -0.06 -0.04 3.22 3.03 2k3hA15 ILE 470 H -0.16 0.37 0.14 -0.55 8.25 8.06 2k3hA15 ILE 470 HA -0.14 0.18 0.93 -0.75 4.18 4.40 2k3hA15 ILE 470 HB -0.38 -0.03 0.10 -0.04 1.89 1.54 2k3hA15 ILE 470 HG12 -0.25 0.04 -0.36 -0.04 1.49 0.89 2k3hA15 ILE 470 HG13 -0.38 0.01 -0.25 -0.04 1.21 0.55 2k3hA15 ILE 470 HG23 -0.27 0.01 -0.17 -0.04 0.93 0.45 2k3hA15 ILE 470 HD13 -1.09 0.00 -0.19 -0.04 0.88 -0.44 2k3hA15 SER 471 H -0.09 0.64 0.27 -0.55 8.46 8.73 2k3hA15 SER 471 HA -0.08 0.07 0.91 -0.75 4.49 4.64 2k3hA15 SER 471 HB2 -0.02 -0.02 -0.06 -0.04 3.95 3.80 2k3hA15 SER 471 HB3 -0.03 -0.03 0.00 -0.04 3.93 3.84 2k3hA15 VAL 472 H -0.09 0.65 0.39 -0.55 8.24 8.64 2k3hA15 VAL 472 HA -0.31 0.17 1.06 -0.75 4.13 4.29 2k3hA15 VAL 472 HB -0.03 -0.05 0.29 -0.04 2.12 2.29 2k3hA15 VAL 472 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2k3hA15 VAL 472 HG23 -0.12 0.02 -0.13 -0.04 0.95 0.68 2k3hA15 CYS 473 H -0.63 0.51 0.33 -0.55 8.50 8.17 2k3hA15 CYS 473 HA -0.17 -0.06 1.06 -0.75 4.58 4.65 2k3hA15 CYS 473 HB2 -0.07 -0.03 -0.11 -0.04 2.97 2.72 2k3hA15 CYS 473 HB3 -0.62 0.05 -0.04 -0.04 2.97 2.32 2k3hA15 ASP 474 H -0.17 0.38 0.25 -0.55 8.40 8.30 2k3hA15 ASP 474 HA 0.07 0.17 1.03 -0.75 4.63 5.15 2k3hA15 ASP 474 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.60 2k3hA15 ASP 474 HB3 -0.07 0.16 0.18 -0.04 2.70 2.94 2k3hA15 GLU 475 H 0.21 0.68 0.34 -0.55 8.60 9.29 2k3hA15 GLU 475 HA 0.03 0.09 0.94 -0.75 4.29 4.60 2k3hA15 GLU 475 HB2 -0.04 -0.03 -0.06 -0.04 2.09 1.92 2k3hA15 GLU 475 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 2k3hA15 GLU 475 HG2 -0.02 0.14 -0.21 -0.04 2.34 2.21 2k3hA15 GLU 475 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 2k3hA15 ASP 476 H -0.03 0.22 0.12 -0.55 8.40 8.15 2k3hA15 ASP 476 HA -0.02 0.15 0.87 -0.75 4.63 4.87 2k3hA15 ASP 476 HB2 -0.07 0.23 0.23 -0.04 2.71 3.07 2k3hA15 ASP 476 HB3 -0.06 -0.14 0.21 -0.04 2.70 2.67 2k3hA15 LYS 477 H -0.11 0.05 0.16 -0.55 8.42 7.96 2k3hA15 LYS 477 HA -0.07 0.20 0.59 -0.75 4.32 4.28 2k3hA15 LYS 477 HB2 -0.41 -0.01 0.04 -0.04 1.87 1.44 2k3hA15 LYS 477 HB3 -0.76 -0.02 0.13 -0.04 1.79 1.10 2k3hA15 LYS 477 HG2 -0.09 0.07 -0.03 -0.04 1.46 1.36 2k3hA15 LYS 477 HG3 -0.13 -0.06 0.05 -0.04 1.46 1.28 2k3hA15 LYS 477 HD2 -0.18 0.03 0.01 -0.04 1.69 1.51 2k3hA15 LYS 477 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.57 2k3hA15 LYS 477 HE2 -0.16 -0.04 0.01 -0.04 2.99 2.76 2k3hA15 LYS 477 HE3 -0.36 0.02 -0.02 -0.04 2.99 2.59 2k3hA15 PHE 478 H -0.42 0.14 0.09 -0.55 8.34 7.59 2k3hA15 PHE 478 HA 0.00 0.13 0.35 -0.75 4.62 4.34 2k3hA15 PHE 478 HB2 0.01 0.04 0.23 -0.04 3.15 3.38 2k3hA15 PHE 478 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2k3hA15 PHE 478 HD2 0.00 0.03 0.09 -0.04 7.28 7.37 2k3hA15 PHE 478 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 2k3hA15 PHE 478 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 2k3hA15 GLY 479 H -0.08 1.12 -0.15 -0.55 8.43 8.78 2k3hA15 GLY 479 HA2 0.02 0.18 0.84 -0.51 4.01 4.54 2k3hA15 GLY 479 HA3 -0.07 -0.12 0.28 -0.51 4.01 3.59 2k3hA15 HIS 480 H 0.04 0.06 0.15 -0.55 8.41 8.12 2k3hA15 HIS 480 HA -0.02 0.23 0.88 -0.75 4.63 4.96 2k3hA15 HIS 480 HB2 -0.02 0.00 -0.03 -0.04 3.26 3.17 2k3hA15 HIS 480 HB3 -0.04 -0.00 0.03 -0.04 3.20 3.14 2k3hA15 HIS 480 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.91 2k3hA15 HIS 480 HE1 0.06 -0.03 0.05 -0.04 7.75 7.79 2k3hA15 ASN 481 H -1.56 0.20 0.21 -0.55 8.53 6.84 2k3hA15 ASN 481 HA -0.26 0.14 0.81 -0.75 4.76 4.69 2k3hA15 ASN 481 HB2 -0.35 0.08 0.13 -0.04 2.88 2.70 2k3hA15 ASN 481 HB3 -0.17 0.02 0.00 -0.04 2.79 2.60 2k3hA15 ASN 481 HD21 -0.63 -0.01 -0.15 -0.04 7.03 6.20 2k3hA15 ASN 481 HD22 -0.18 -0.00 -0.07 -0.04 7.74 7.44 2k3hA15 GLU 482 H -0.32 0.43 0.20 -0.55 8.60 8.35 2k3hA15 GLU 482 HA -0.42 0.10 0.83 -0.75 4.29 4.04 2k3hA15 GLU 482 HB2 -0.11 -0.03 0.04 -0.04 2.09 1.94 2k3hA15 GLU 482 HB3 -0.06 0.12 -0.01 -0.04 1.99 2.00 2k3hA15 GLU 482 HG2 -0.09 0.09 -0.03 -0.04 2.34 2.26 2k3hA15 GLU 482 HG3 -0.16 -0.16 -0.61 -0.04 2.34 1.37 2k3hA15 PHE 483 H -0.28 0.14 0.12 -0.55 8.34 7.78 2k3hA15 PHE 483 HA -0.07 -0.05 0.62 -0.75 4.62 4.37 2k3hA15 PHE 483 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 2k3hA15 PHE 483 HB3 -0.04 0.02 -0.01 -0.04 3.06 2.99 2k3hA15 PHE 483 HD2 -0.02 0.02 0.02 -0.04 7.28 7.27 2k3hA15 PHE 483 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2k3hA15 PHE 483 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 2k3hA15 ILE 484 H 0.01 0.28 0.42 -0.55 8.25 8.41 2k3hA15 ILE 484 HA 0.04 0.14 0.63 -0.75 4.18 4.23 2k3hA15 ILE 484 HB 0.01 0.09 0.13 -0.04 1.89 2.08 2k3hA15 ILE 484 HG12 0.01 0.06 -0.09 -0.04 1.49 1.43 2k3hA15 ILE 484 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.02 2k3hA15 ILE 484 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 2k3hA15 ILE 484 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.63 2k3hA15 GLY 485 H 0.01 0.47 0.33 -0.55 8.43 8.69 2k3hA15 GLY 485 HA2 0.02 0.14 0.49 -0.51 4.01 4.15 2k3hA15 GLY 485 HA3 0.02 0.05 0.33 -0.51 4.01 3.89 2k3hA15 GLU 486 H -0.01 0.28 0.27 -0.55 8.60 8.59 2k3hA15 GLU 486 HA -0.07 0.33 1.14 -0.75 4.29 4.93 2k3hA15 GLU 486 HB2 -0.06 0.03 0.02 -0.04 2.09 2.04 2k3hA15 GLU 486 HB3 -0.05 -0.05 -0.04 -0.04 1.99 1.82 2k3hA15 GLU 486 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 2k3hA15 GLU 486 HG3 -0.06 0.00 -0.09 -0.04 2.34 2.15 2k3hA15 THR 487 H -0.11 0.37 0.26 -0.55 8.28 8.25 2k3hA15 THR 487 HA -0.03 0.19 0.86 -0.75 4.39 4.65 2k3hA15 THR 487 HB -0.10 0.03 0.03 -0.04 4.32 4.24 2k3hA15 THR 487 HG23 -0.14 0.01 -0.29 -0.04 1.22 0.77 2k3hA15 ARG 488 H 0.01 0.26 0.16 -0.55 8.46 8.34 2k3hA15 ARG 488 HA -0.02 0.20 0.87 -0.75 4.34 4.63 2k3hA15 ARG 488 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2k3hA15 ARG 488 HB3 -0.02 0.02 -0.07 -0.04 1.80 1.68 2k3hA15 ARG 488 HG2 -0.05 0.09 -0.10 -0.04 1.67 1.56 2k3hA15 ARG 488 HG3 -0.04 -0.10 -0.59 -0.04 1.67 0.90 2k3hA15 ARG 488 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 2k3hA15 ARG 488 HD3 -0.05 -0.01 -0.13 -0.04 3.22 2.99 2k3hA15 PHE 489 H 0.05 0.51 0.15 -0.55 8.34 8.49 2k3hA15 PHE 489 HA -0.07 0.11 0.74 -0.75 4.62 4.64 2k3hA15 PHE 489 HB2 -0.15 -0.01 -0.28 -0.04 3.15 2.67 2k3hA15 PHE 489 HB3 -0.14 -0.05 -0.05 -0.04 3.06 2.78 2k3hA15 PHE 489 HD2 -0.13 0.04 -0.08 -0.04 7.28 7.07 2k3hA15 PHE 489 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2k3hA15 PHE 489 HZ 0.23 0.03 -0.04 -0.04 7.32 7.50 2k3hA15 SER 490 H -0.69 0.19 0.10 -0.55 8.46 7.52 2k3hA15 SER 490 HA -0.16 0.14 0.69 -0.75 4.49 4.41 2k3hA15 SER 490 HB2 -0.26 0.02 0.12 -0.04 3.95 3.79 2k3hA15 SER 490 HB3 -0.32 -0.04 0.16 -0.04 3.93 3.69 2k3hA15 LEU 491 H -0.09 0.36 0.49 -0.55 8.37 8.58 2k3hA15 LEU 491 HA 0.02 -0.04 0.32 -0.75 4.35 3.90 2k3hA15 LEU 491 HB2 -0.09 0.27 0.15 -0.04 1.64 1.94 2k3hA15 LEU 491 HB3 -0.11 -0.09 0.09 -0.04 1.64 1.48 2k3hA15 LEU 491 HG -0.03 -0.14 0.00 -0.04 1.64 1.44 2k3hA15 LEU 491 HD13 -0.09 -0.03 -0.25 -0.04 0.93 0.52 2k3hA15 LEU 491 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2k3hA15 LYS 492 H -0.10 0.08 -0.37 -0.55 8.42 7.48 2k3hA15 LYS 492 HA -0.05 0.05 0.29 -0.75 4.32 3.86 2k3hA15 LYS 492 HB2 -0.08 -0.03 -0.10 -0.04 1.87 1.63 2k3hA15 LYS 492 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.78 2k3hA15 LYS 492 HG2 -0.07 0.05 -0.06 -0.04 1.46 1.34 2k3hA15 LYS 492 HG3 -0.10 -0.09 -0.07 -0.04 1.46 1.15 2k3hA15 LYS 492 HD2 -0.06 -0.06 -0.07 -0.04 1.69 1.46 2k3hA15 LYS 492 HD3 -0.05 0.23 -0.20 -0.04 1.68 1.62 2k3hA15 LYS 492 HE2 -0.06 0.00 -0.31 -0.04 2.99 2.57 2k3hA15 LYS 492 HE3 -0.07 -0.08 -0.10 -0.04 2.99 2.69 2k3hA15 LYS 493 H -0.13 0.71 -0.55 -0.55 8.42 7.90 2k3hA15 LYS 493 HA 0.02 0.04 0.44 -0.75 4.32 4.07 2k3hA15 LYS 493 HB2 -0.33 0.13 0.04 -0.04 1.87 1.67 2k3hA15 LYS 493 HB3 0.19 -0.07 0.06 -0.04 1.79 1.92 2k3hA15 LYS 493 HG2 -0.10 -0.01 0.02 -0.04 1.46 1.33 2k3hA15 LYS 493 HG3 -0.27 -0.04 -0.01 -0.04 1.46 1.11 2k3hA15 LYS 493 HD2 -1.68 -0.09 0.07 -0.04 1.69 -0.04 2k3hA15 LYS 493 HD3 -0.37 -0.00 0.02 -0.04 1.68 1.29 2k3hA15 LYS 493 HE2 -0.34 -0.04 0.05 -0.04 2.99 2.62 2k3hA15 LYS 493 HE3 -0.29 -0.01 0.04 -0.04 2.99 2.69 2k3hA15 LEU 494 H 0.07 0.81 -0.27 -0.55 8.37 8.44 2k3hA15 LEU 494 HA 0.25 0.02 0.62 -0.75 4.35 4.48 2k3hA15 LEU 494 HB2 0.04 0.22 0.10 -0.04 1.64 1.96 2k3hA15 LEU 494 HB3 0.26 -0.07 -0.11 -0.04 1.64 1.68 2k3hA15 LEU 494 HG 0.16 -0.08 -0.08 -0.04 1.64 1.60 2k3hA15 LEU 494 HD13 0.28 -0.00 -0.09 -0.04 0.93 1.08 2k3hA15 LEU 494 HD23 0.33 0.04 -0.25 -0.04 0.89 0.98 2k3hA15 LYS 495 H 0.21 0.12 0.11 -0.55 8.42 8.30 2k3hA15 LYS 495 HA 0.19 0.16 0.77 -0.75 4.32 4.68 2k3hA15 LYS 495 HB2 0.10 -0.05 0.07 -0.04 1.87 1.95 2k3hA15 LYS 495 HB3 0.06 0.08 -0.06 -0.04 1.79 1.82 2k3hA15 LYS 495 HG2 0.10 0.10 -0.25 -0.04 1.46 1.37 2k3hA15 LYS 495 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.44 2k3hA15 LYS 495 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.68 2k3hA15 LYS 495 HD3 0.08 -0.03 0.04 -0.04 1.68 1.73 2k3hA15 LYS 495 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.96 2k3hA15 LYS 495 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2k3hA15 ALA 496 H 0.06 0.14 0.10 -0.55 8.40 8.15 2k3hA15 ALA 496 HA -1.17 0.03 0.32 -0.75 4.34 2.76 2k3hA15 ALA 496 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.19 2k3hA15 ASN 497 H -0.39 0.42 0.50 -0.55 8.53 8.52 2k3hA15 ASN 497 HA -0.09 -0.07 0.41 -0.75 4.76 4.27 2k3hA15 ASN 497 HB2 -0.08 0.23 -0.09 -0.04 2.88 2.91 2k3hA15 ASN 497 HB3 -0.05 0.02 0.27 -0.04 2.79 2.99 2k3hA15 ASN 497 HD21 -0.05 -0.09 0.05 -0.04 7.03 6.90 2k3hA15 ASN 497 HD22 -0.05 0.11 0.01 -0.04 7.74 7.77 2k3hA15 GLN 498 H -0.02 0.38 0.03 -0.55 8.47 8.32 2k3hA15 GLN 498 HA 0.01 0.15 0.90 -0.75 4.36 4.66 2k3hA15 GLN 498 HB2 0.04 0.08 -0.25 -0.04 2.15 1.99 2k3hA15 GLN 498 HB3 0.08 -0.09 -0.06 -0.04 2.02 1.91 2k3hA15 GLN 498 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2k3hA15 GLN 498 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 2k3hA15 GLN 498 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 2k3hA15 GLN 498 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2k3hA15 ARG 499 H 0.02 0.22 0.17 -0.55 8.46 8.32 2k3hA15 ARG 499 HA 0.08 0.34 1.15 -0.75 4.34 5.15 2k3hA15 ARG 499 HB2 0.03 -0.05 -0.08 -0.04 1.90 1.76 2k3hA15 ARG 499 HB3 0.01 -0.02 0.10 -0.04 1.80 1.84 2k3hA15 ARG 499 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 2k3hA15 ARG 499 HG3 0.06 0.08 -0.14 -0.04 1.67 1.63 2k3hA15 ARG 499 HD2 0.03 -0.02 -0.17 -0.04 3.22 3.02 2k3hA15 ARG 499 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.07 2k3hA15 LYS 500 H 0.09 0.52 0.30 -0.55 8.42 8.77 2k3hA15 LYS 500 HA -0.18 0.15 0.98 -0.75 4.32 4.53 2k3hA15 LYS 500 HB2 0.03 -0.01 -0.10 -0.04 1.87 1.75 2k3hA15 LYS 500 HB3 0.11 -0.03 0.04 -0.04 1.79 1.87 2k3hA15 LYS 500 HG2 -0.48 -0.00 -0.07 -0.04 1.46 0.87 2k3hA15 LYS 500 HG3 -0.87 0.08 -0.05 -0.04 1.46 0.58 2k3hA15 LYS 500 HD2 -0.16 0.03 0.12 -0.04 1.69 1.64 2k3hA15 LYS 500 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 2k3hA15 LYS 500 HE2 -0.28 0.04 0.05 -0.04 2.99 2.76 2k3hA15 LYS 500 HE3 -0.10 -0.01 0.04 -0.04 2.99 2.88 2k3hA15 ASN 501 H -0.36 0.19 0.19 -0.55 8.53 8.00 2k3hA15 ASN 501 HA -0.20 0.20 1.07 -0.75 4.76 5.07 2k3hA15 ASN 501 HB2 -0.13 -0.03 0.01 -0.04 2.88 2.70 2k3hA15 ASN 501 HB3 -0.21 -0.00 0.12 -0.04 2.79 2.66 2k3hA15 ASN 501 HD21 -0.11 -0.01 -0.09 -0.04 7.03 6.78 2k3hA15 ASN 501 HD22 -0.09 -0.01 -0.14 -0.04 7.74 7.46 2k3hA15 PHE 502 H -0.34 0.59 0.39 -0.55 8.34 8.43 2k3hA15 PHE 502 HA -0.31 0.16 0.96 -0.75 4.62 4.68 2k3hA15 PHE 502 HB2 -1.56 -0.03 0.06 -0.04 3.15 1.58 2k3hA15 PHE 502 HB3 -0.42 0.01 -0.01 -0.04 3.06 2.60 2k3hA15 PHE 502 HD2 -0.39 0.05 -0.02 -0.04 7.28 6.88 2k3hA15 PHE 502 HE2 -0.15 0.05 -0.07 -0.04 7.38 7.18 2k3hA15 PHE 502 HZ -0.06 0.02 -0.13 -0.04 7.32 7.12 2k3hA15 ASN 503 H -0.09 0.22 0.11 -0.55 8.53 8.23 2k3hA15 ASN 503 HA -0.04 0.38 1.05 -0.75 4.76 5.39 2k3hA15 ASN 503 HB2 -0.08 -0.03 -0.10 -0.04 2.88 2.64 2k3hA15 ASN 503 HB3 -0.04 -0.01 0.18 -0.04 2.79 2.89 2k3hA15 ASN 503 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2k3hA15 ASN 503 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 2k3hA15 ILE 504 H 0.14 0.51 0.28 -0.55 8.25 8.63 2k3hA15 ILE 504 HA 0.07 0.18 0.88 -0.75 4.18 4.55 2k3hA15 ILE 504 HB 0.11 0.09 0.12 -0.04 1.89 2.16 2k3hA15 ILE 504 HG12 0.22 0.01 -0.07 -0.04 1.49 1.61 2k3hA15 ILE 504 HG13 0.21 -0.10 -0.17 -0.04 1.21 1.11 2k3hA15 ILE 504 HG23 0.09 0.00 -0.11 -0.04 0.93 0.88 2k3hA15 ILE 504 HD13 0.26 0.03 -0.17 -0.04 0.88 0.96 2k3hA15 CYS 505 H 0.07 0.12 0.22 -0.55 8.50 8.36 2k3hA15 CYS 505 HA 0.06 0.24 1.00 -0.75 4.58 5.13 2k3hA15 CYS 505 HB2 0.04 0.15 0.09 -0.04 2.97 3.21 2k3hA15 CYS 505 HB3 0.04 -0.03 0.12 -0.04 2.97 3.05 2k3hA15 LEU 506 H 0.05 0.43 0.22 -0.55 8.37 8.52 2k3hA15 LEU 506 HA 0.03 0.11 0.59 -0.75 4.35 4.32 2k3hA15 LEU 506 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2k3hA15 LEU 506 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 2k3hA15 LEU 506 HG 0.06 0.03 -0.18 -0.04 1.64 1.51 2k3hA15 LEU 506 HD13 0.05 0.01 -0.22 -0.04 0.93 0.72 2k3hA15 LEU 506 HD23 0.03 0.02 -0.31 -0.04 0.89 0.59 2k3hA15 GLU 507 H 0.01 0.19 0.30 -0.55 8.60 8.56 2k3hA15 GLU 507 HA 0.01 0.22 0.89 -0.75 4.29 4.66 2k3hA15 GLU 507 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 2k3hA15 GLU 507 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2k3hA15 GLU 507 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2k3hA15 GLU 507 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2k3hA15 ARG 508 H 0.00 0.22 0.09 -0.55 8.46 8.21 2k3hA15 ARG 508 HA -0.01 0.00 0.56 -0.75 4.34 4.14 2k3hA15 ARG 508 HB2 0.01 0.19 -0.16 -0.04 1.90 1.90 2k3hA15 ARG 508 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 2k3hA15 ARG 508 HG2 0.01 -0.05 -0.21 -0.04 1.67 1.38 2k3hA15 ARG 508 HG3 -0.00 -0.07 0.02 -0.04 1.67 1.58 2k3hA15 ARG 508 HD2 0.04 0.17 -0.01 -0.04 3.22 3.39 2k3hA15 ARG 508 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2k3hA15 VAL 509 H -0.03 0.14 -0.06 -0.55 8.24 7.74 2k3hA15 VAL 509 HA -0.01 0.14 0.51 -0.75 4.13 4.02 2k3hA15 VAL 509 HB -0.01 0.14 -0.09 -0.04 2.12 2.13 2k3hA15 VAL 509 HG13 -0.02 -0.02 -0.00 -0.04 0.97 0.89 2k3hA15 VAL 509 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 2k3hA15 ILE 510 H -0.02 0.23 -0.02 -0.55 8.25 7.89 2k3hA15 ILE 510 HA -0.04 0.23 0.55 -0.75 4.18 4.16 2k3hA15 ILE 510 HB -0.09 0.01 0.01 -0.04 1.89 1.78 2k3hA15 ILE 510 HG12 -0.05 0.27 -0.28 -0.04 1.49 1.39 2k3hA15 ILE 510 HG13 -0.06 -0.29 -0.49 -0.04 1.21 0.33 2k3hA15 ILE 510 HG23 -0.08 0.02 0.03 -0.04 0.93 0.86 2k3hA15 ILE 510 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66