============================================================================= 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 -16.004 13.673 -9.057 -99.200 -91.000 TYR 9 0.840 -22.117 10.130 -22.580 -99.200 -91.000 TYR 38 0.840 -0.107 8.777 -7.194 -99.200 -91.000 HIS 42 0.900 -9.249 0.490 -12.829 -99.200 -91.000 TRP 66 1.040 -3.750 16.503 -8.827 -99.200 -91.000 TRP6 66 1.020 -4.731 15.646 -6.817 -99.200 -91.000 TYR 72 0.840 -10.507 6.299 -18.914 -99.200 -91.000 HIS 73 0.900 -8.211 7.808 -25.859 -99.200 -91.000 PHE 95 1.000 12.158 6.646 -7.032 -99.200 -91.000 HIS 97 0.900 3.801 0.697 1.079 -99.200 -91.000 PHE 100 1.000 -3.450 2.813 -2.636 -99.200 -91.000 PHE 106 1.000 -19.703 10.356 -7.523 -99.200 -91.000 PHE 119 1.000 -20.545 14.311 -9.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3hA16 GLY 384 H 0.03 -0.10 0.15 -0.55 8.43 7.96 2k3hA16 GLY 384 HA2 0.05 -0.03 0.26 -0.51 4.01 3.78 2k3hA16 GLY 384 HA3 0.04 -0.12 0.31 -0.51 4.01 3.73 2k3hA16 ALA 385 H 0.05 0.55 0.35 -0.55 8.40 8.80 2k3hA16 ALA 385 HA 0.08 0.22 1.04 -0.75 4.34 4.93 2k3hA16 ALA 385 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2k3hA16 LEU 386 H 0.12 0.71 0.36 -0.55 8.37 9.02 2k3hA16 LEU 386 HA 0.16 0.21 1.04 -0.75 4.35 5.00 2k3hA16 LEU 386 HB2 0.17 0.00 -0.22 -0.04 1.64 1.54 2k3hA16 LEU 386 HB3 0.25 -0.04 -0.04 -0.04 1.64 1.77 2k3hA16 LEU 386 HG 0.28 0.01 -0.17 -0.04 1.64 1.72 2k3hA16 LEU 386 HD13 0.29 0.04 -0.14 -0.04 0.93 1.08 2k3hA16 LEU 386 HD23 0.14 -0.02 -0.19 -0.04 0.89 0.77 2k3hA16 GLU 387 H 0.17 0.67 0.36 -0.55 8.60 9.25 2k3hA16 GLU 387 HA 0.00 0.43 1.19 -0.75 4.29 5.15 2k3hA16 GLU 387 HB2 0.07 0.06 0.21 -0.04 2.09 2.39 2k3hA16 GLU 387 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 2k3hA16 GLU 387 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 2k3hA16 GLU 387 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.11 2k3hA16 PHE 388 H -0.31 0.64 0.39 -0.55 8.34 8.50 2k3hA16 PHE 388 HA 0.08 -0.08 1.02 -0.75 4.62 4.89 2k3hA16 PHE 388 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 2k3hA16 PHE 388 HB3 0.04 -0.01 -0.22 -0.04 3.06 2.82 2k3hA16 PHE 388 HD2 0.00 0.02 -0.43 -0.04 7.28 6.83 2k3hA16 PHE 388 HE2 -0.56 0.01 -0.16 -0.04 7.38 6.63 2k3hA16 PHE 388 HZ -2.48 0.03 -0.14 -0.04 7.32 4.69 2k3hA16 SER 389 H 0.25 1.18 0.45 -0.55 8.46 9.80 2k3hA16 SER 389 HA 0.15 0.28 1.18 -0.75 4.49 5.34 2k3hA16 SER 389 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.88 2k3hA16 SER 389 HB3 0.09 0.02 0.11 -0.04 3.93 4.11 2k3hA16 LEU 390 H 0.27 0.67 0.38 -0.55 8.37 9.15 2k3hA16 LEU 390 HA 0.16 0.16 1.13 -0.75 4.35 5.05 2k3hA16 LEU 390 HB2 0.28 -0.01 0.08 -0.04 1.64 1.94 2k3hA16 LEU 390 HB3 0.14 0.04 0.01 -0.04 1.64 1.78 2k3hA16 LEU 390 HG 0.47 -0.05 -0.32 -0.04 1.64 1.70 2k3hA16 LEU 390 HD13 -0.14 0.00 -0.16 -0.04 0.93 0.59 2k3hA16 LEU 390 HD23 0.04 0.04 -0.17 -0.04 0.89 0.75 2k3hA16 LEU 391 H 0.12 0.94 0.36 -0.55 8.37 9.25 2k3hA16 LEU 391 HA 0.11 0.29 1.06 -0.75 4.35 5.06 2k3hA16 LEU 391 HB2 0.07 0.00 -0.12 -0.04 1.64 1.56 2k3hA16 LEU 391 HB3 0.08 -0.02 0.08 -0.04 1.64 1.74 2k3hA16 LEU 391 HG 0.07 -0.09 -0.40 -0.04 1.64 1.19 2k3hA16 LEU 391 HD13 0.04 0.01 -0.23 -0.04 0.93 0.71 2k3hA16 LEU 391 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2k3hA16 TYR 392 H 0.18 0.60 0.25 -0.55 8.29 8.77 2k3hA16 TYR 392 HA 0.05 0.14 0.93 -0.75 4.56 4.93 2k3hA16 TYR 392 HB2 0.05 0.01 -0.08 -0.04 3.06 3.00 2k3hA16 TYR 392 HB3 0.05 0.20 0.06 -0.04 2.98 3.25 2k3hA16 TYR 392 HD2 0.04 0.05 -0.54 -0.04 7.15 6.66 2k3hA16 TYR 392 HE2 0.03 0.06 -0.22 -0.04 6.85 6.67 2k3hA16 ASP 393 H 0.24 0.64 0.23 -0.55 8.40 8.96 2k3hA16 ASP 393 HA -0.14 0.05 0.94 -0.75 4.63 4.73 2k3hA16 ASP 393 HB2 0.00 0.07 0.05 -0.04 2.71 2.78 2k3hA16 ASP 393 HB3 0.06 0.27 0.17 -0.04 2.70 3.17 2k3hA16 GLN 394 H -0.23 0.18 0.23 -0.55 8.47 8.10 2k3hA16 GLN 394 HA -0.06 0.19 0.71 -0.75 4.36 4.44 2k3hA16 GLN 394 HB2 -0.08 0.10 -0.01 -0.04 2.15 2.11 2k3hA16 GLN 394 HB3 -0.33 0.03 0.04 -0.04 2.02 1.72 2k3hA16 GLN 394 HG2 -0.25 -0.04 0.10 -0.04 2.40 2.17 2k3hA16 GLN 394 HG3 -0.11 -0.23 0.19 -0.04 2.39 2.20 2k3hA16 GLN 394 HE21 -0.05 0.06 -0.02 -0.04 6.97 6.92 2k3hA16 GLN 394 HE22 -0.06 -0.03 0.00 -0.04 7.69 7.56 2k3hA16 ASP 395 H -0.06 0.06 0.12 -0.55 8.40 7.97 2k3hA16 ASP 395 HA -0.01 0.12 0.37 -0.75 4.63 4.36 2k3hA16 ASP 395 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 2k3hA16 ASP 395 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.66 2k3hA16 ASN 396 H 0.01 -0.07 -0.44 -0.55 8.53 7.49 2k3hA16 ASN 396 HA 0.03 0.26 0.77 -0.75 4.76 5.07 2k3hA16 ASN 396 HB2 0.03 -0.09 -0.06 -0.04 2.88 2.72 2k3hA16 ASN 396 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 2k3hA16 ASN 396 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 2k3hA16 ASN 396 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 2k3hA16 SER 397 H 0.05 -0.01 -0.59 -0.55 8.46 7.36 2k3hA16 SER 397 HA 0.20 0.06 0.44 -0.75 4.49 4.44 2k3hA16 SER 397 HB2 0.08 0.00 -0.05 -0.04 3.95 3.94 2k3hA16 SER 397 HB3 0.08 0.10 0.12 -0.04 3.93 4.19 2k3hA16 ASN 398 H 0.13 0.14 -0.13 -0.55 8.53 8.12 2k3hA16 ASN 398 HA 0.13 0.20 0.91 -0.75 4.76 5.25 2k3hA16 ASN 398 HB2 0.08 -0.15 0.01 -0.04 2.88 2.78 2k3hA16 ASN 398 HB3 0.09 0.01 -0.14 -0.04 2.79 2.71 2k3hA16 ASN 398 HD21 0.04 -0.07 -0.09 -0.04 7.03 6.87 2k3hA16 ASN 398 HD22 0.04 0.05 -0.07 -0.04 7.74 7.72 2k3hA16 LEU 399 H 0.14 0.52 0.23 -0.55 8.37 8.72 2k3hA16 LEU 399 HA 0.16 0.09 0.78 -0.75 4.35 4.64 2k3hA16 LEU 399 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 2k3hA16 LEU 399 HB3 0.13 0.08 0.26 -0.04 1.64 2.06 2k3hA16 LEU 399 HG 0.16 -0.02 -0.26 -0.04 1.64 1.47 2k3hA16 LEU 399 HD13 0.04 0.02 -0.13 -0.04 0.93 0.83 2k3hA16 LEU 399 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 2k3hA16 GLN 400 H 0.13 0.66 0.39 -0.55 8.47 9.11 2k3hA16 GLN 400 HA 0.08 0.21 1.04 -0.75 4.36 4.93 2k3hA16 GLN 400 HB2 0.09 0.06 0.16 -0.04 2.15 2.42 2k3hA16 GLN 400 HB3 0.06 0.01 -0.10 -0.04 2.02 1.96 2k3hA16 GLN 400 HG2 0.07 -0.03 -0.27 -0.04 2.40 2.13 2k3hA16 GLN 400 HG3 0.08 0.01 -0.19 -0.04 2.39 2.25 2k3hA16 GLN 400 HE21 0.03 0.02 -0.10 -0.04 6.97 6.88 2k3hA16 GLN 400 HE22 0.04 -0.04 -0.11 -0.04 7.69 7.54 2k3hA16 CYS 401 H 0.05 0.95 0.37 -0.55 8.50 9.32 2k3hA16 CYS 401 HA 0.09 0.13 1.08 -0.75 4.58 5.12 2k3hA16 CYS 401 HB2 0.04 -0.02 -0.11 -0.04 2.97 2.85 2k3hA16 CYS 401 HB3 0.02 0.02 0.11 -0.04 2.97 3.07 2k3hA16 THR 402 H 0.13 1.25 0.44 -0.55 8.28 9.54 2k3hA16 THR 402 HA 0.07 0.36 1.11 -0.75 4.39 5.18 2k3hA16 THR 402 HB 0.09 -0.05 -0.05 -0.04 4.32 4.27 2k3hA16 THR 402 HG23 0.06 -0.00 -0.24 -0.04 1.22 1.00 2k3hA16 ILE 403 H 0.07 0.45 0.19 -0.55 8.25 8.42 2k3hA16 ILE 403 HA 0.22 0.01 0.78 -0.75 4.18 4.43 2k3hA16 ILE 403 HB -0.01 0.00 0.01 -0.04 1.89 1.85 2k3hA16 ILE 403 HG12 -0.14 -0.01 -0.12 -0.04 1.49 1.19 2k3hA16 ILE 403 HG13 0.36 -0.04 -0.33 -0.04 1.21 1.16 2k3hA16 ILE 403 HG23 0.02 0.04 0.10 -0.04 0.93 1.05 2k3hA16 ILE 403 HD13 0.18 0.05 -0.09 -0.04 0.88 0.98 2k3hA16 ILE 404 H 0.21 0.38 0.50 -0.55 8.25 8.79 2k3hA16 ILE 404 HA 0.14 0.05 0.67 -0.75 4.18 4.28 2k3hA16 ILE 404 HB 0.11 0.05 0.16 -0.04 1.89 2.16 2k3hA16 ILE 404 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 2k3hA16 ILE 404 HG13 0.12 -0.00 -0.03 -0.04 1.21 1.25 2k3hA16 ILE 404 HG23 0.05 0.00 -0.11 -0.04 0.93 0.84 2k3hA16 ILE 404 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2k3hA16 ARG 405 H 0.17 0.44 0.36 -0.55 8.46 8.88 2k3hA16 ARG 405 HA 0.12 -0.04 0.72 -0.75 4.34 4.39 2k3hA16 ARG 405 HB2 -0.05 0.23 0.16 -0.04 1.90 2.20 2k3hA16 ARG 405 HB3 0.02 0.02 -0.26 -0.04 1.80 1.55 2k3hA16 ARG 405 HG2 0.06 -0.13 -0.04 -0.04 1.67 1.52 2k3hA16 ARG 405 HG3 0.03 0.07 -0.41 -0.04 1.67 1.31 2k3hA16 ARG 405 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.03 2k3hA16 ARG 405 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.04 2k3hA16 ALA 406 H -0.09 0.68 0.31 -0.55 8.40 8.75 2k3hA16 ALA 406 HA 0.13 0.23 1.03 -0.75 4.34 4.97 2k3hA16 ALA 406 HB3 0.12 0.00 -0.02 -0.04 1.41 1.48 2k3hA16 LYS 407 H 0.06 0.64 0.29 -0.55 8.42 8.86 2k3hA16 LYS 407 HA -0.01 0.11 0.97 -0.75 4.32 4.64 2k3hA16 LYS 407 HB2 0.02 -0.00 -0.14 -0.04 1.87 1.71 2k3hA16 LYS 407 HB3 0.03 -0.08 0.13 -0.04 1.79 1.83 2k3hA16 LYS 407 HG2 0.01 0.03 -0.17 -0.04 1.46 1.29 2k3hA16 LYS 407 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2k3hA16 LYS 407 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 2k3hA16 LYS 407 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.57 2k3hA16 LYS 407 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2k3hA16 LYS 407 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 2k3hA16 GLY 408 H -0.01 0.11 0.15 -0.55 8.43 8.13 2k3hA16 GLY 408 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 2k3hA16 GLY 408 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 2k3hA16 LEU 409 H -0.00 0.33 0.20 -0.55 8.37 8.35 2k3hA16 LEU 409 HA 0.02 0.11 0.87 -0.75 4.35 4.60 2k3hA16 LEU 409 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 2k3hA16 LEU 409 HB3 0.02 0.04 -0.08 -0.04 1.64 1.58 2k3hA16 LEU 409 HG -0.01 0.09 -0.31 -0.04 1.64 1.37 2k3hA16 LEU 409 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.59 2k3hA16 LEU 409 HD23 0.06 0.03 -0.30 -0.04 0.89 0.64 2k3hA16 LYS 410 H 0.02 0.11 0.12 -0.55 8.42 8.12 2k3hA16 LYS 410 HA 0.01 0.04 0.41 -0.75 4.32 4.02 2k3hA16 LYS 410 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 2k3hA16 LYS 410 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 2k3hA16 LYS 410 HG2 0.03 -0.04 0.15 -0.04 1.46 1.55 2k3hA16 LYS 410 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2k3hA16 LYS 410 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2k3hA16 LYS 410 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 2k3hA16 LYS 410 HE2 0.04 0.02 0.10 -0.04 2.99 3.11 2k3hA16 LYS 410 HE3 0.03 0.01 0.07 -0.04 2.99 3.07 2k3hA16 PRO 411 HA 0.01 0.02 0.31 -0.51 4.44 4.26 2k3hA16 PRO 411 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2k3hA16 PRO 411 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 2k3hA16 PRO 411 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2k3hA16 PRO 411 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2k3hA16 PRO 411 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2k3hA16 PRO 411 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 2k3hA16 MET 412 H 0.01 0.07 0.08 -0.55 8.47 8.08 2k3hA16 MET 412 HA 0.01 0.22 0.87 -0.75 4.52 4.86 2k3hA16 MET 412 HB2 0.00 0.21 0.23 -0.04 2.15 2.55 2k3hA16 MET 412 HB3 -0.00 -0.13 -0.01 -0.04 2.03 1.85 2k3hA16 MET 412 HG2 0.01 0.38 -0.40 -0.04 2.63 2.58 2k3hA16 MET 412 HG3 0.01 -0.12 -0.11 -0.04 2.56 2.30 2k3hA16 MET 412 HE3 0.02 0.06 -0.09 -0.04 2.10 2.04 2k3hA16 ASP 413 H 0.00 0.48 0.21 -0.55 8.40 8.55 2k3hA16 ASP 413 HA 0.00 0.18 0.70 -0.75 4.63 4.76 2k3hA16 ASP 413 HB2 -0.00 -0.25 0.12 -0.04 2.71 2.54 2k3hA16 ASP 413 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 2k3hA16 SER 414 H 0.01 0.19 0.17 -0.55 8.46 8.29 2k3hA16 SER 414 HA 0.01 0.14 0.31 -0.75 4.49 4.20 2k3hA16 SER 414 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2k3hA16 SER 414 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2k3hA16 ASN 415 H 0.00 -0.11 -0.63 -0.55 8.53 7.25 2k3hA16 ASN 415 HA 0.00 0.16 0.50 -0.75 4.76 4.67 2k3hA16 ASN 415 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 2k3hA16 ASN 415 HB3 -0.00 -0.14 0.01 -0.04 2.79 2.62 2k3hA16 ASN 415 HD21 0.00 0.08 0.22 -0.04 7.03 7.29 2k3hA16 ASN 415 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 2k3hA16 GLY 416 H 0.00 0.57 -0.11 -0.55 8.43 8.34 2k3hA16 GLY 416 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 2k3hA16 GLY 416 HA3 0.00 0.18 0.75 -0.51 4.01 4.43 2k3hA16 LEU 417 H -0.00 -0.14 -0.05 -0.55 8.37 7.64 2k3hA16 LEU 417 HA -0.01 0.28 0.72 -0.75 4.35 4.59 2k3hA16 LEU 417 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.56 2k3hA16 LEU 417 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.73 2k3hA16 LEU 417 HG -0.00 -0.09 -0.19 -0.04 1.64 1.31 2k3hA16 LEU 417 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2k3hA16 LEU 417 HD23 -0.00 0.04 -0.27 -0.04 0.89 0.62 2k3hA16 ALA 418 H -0.01 0.13 0.24 -0.55 8.40 8.21 2k3hA16 ALA 418 HA 0.00 0.00 0.49 -0.75 4.34 4.08 2k3hA16 ALA 418 HB3 0.00 0.12 -0.13 -0.04 1.41 1.36 2k3hA16 ASP 419 H 0.02 0.19 0.05 -0.55 8.40 8.11 2k3hA16 ASP 419 HA 0.04 0.25 0.99 -0.75 4.63 5.16 2k3hA16 ASP 419 HB2 0.02 0.21 0.36 -0.04 2.71 3.25 2k3hA16 ASP 419 HB3 0.03 0.12 0.16 -0.04 2.70 2.96 2k3hA16 PRO 420 HA 0.18 0.14 0.73 -0.51 4.44 4.98 2k3hA16 PRO 420 HB2 0.42 0.03 -0.12 -0.04 2.28 2.57 2k3hA16 PRO 420 HB3 0.12 0.02 -0.08 -0.04 2.02 2.04 2k3hA16 PRO 420 HG2 -0.03 -0.03 -0.08 -0.04 2.03 1.85 2k3hA16 PRO 420 HG3 -0.02 0.02 -0.21 -0.04 2.03 1.77 2k3hA16 PRO 420 HD2 0.05 0.19 -0.05 -0.04 3.68 3.82 2k3hA16 PRO 420 HD3 0.03 0.10 -0.43 -0.04 3.65 3.30 2k3hA16 TYR 421 H -0.02 0.67 0.41 -0.55 8.29 8.80 2k3hA16 TYR 421 HA 0.30 0.16 0.74 -0.75 4.56 5.01 2k3hA16 TYR 421 HB2 -0.02 0.13 -0.06 -0.04 3.06 3.06 2k3hA16 TYR 421 HB3 0.08 -0.02 -0.18 -0.04 2.98 2.81 2k3hA16 TYR 421 HD2 -0.05 0.06 -0.18 -0.04 7.15 6.95 2k3hA16 TYR 421 HE2 -0.10 -0.04 -0.45 -0.04 6.85 6.21 2k3hA16 VAL 422 H -0.43 0.27 0.14 -0.55 8.24 7.68 2k3hA16 VAL 422 HA -0.52 0.23 1.07 -0.75 4.13 4.16 2k3hA16 VAL 422 HB -0.85 -0.05 0.06 -0.04 2.12 1.25 2k3hA16 VAL 422 HG13 -0.34 -0.00 -0.20 -0.04 0.97 0.38 2k3hA16 VAL 422 HG23 -1.89 -0.01 -0.23 -0.04 0.95 -1.22 2k3hA16 LYS 423 H -0.21 0.79 0.34 -0.55 8.42 8.79 2k3hA16 LYS 423 HA -0.04 0.12 1.01 -0.75 4.32 4.65 2k3hA16 LYS 423 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 2k3hA16 LYS 423 HB3 0.06 0.02 -0.09 -0.04 1.79 1.74 2k3hA16 LYS 423 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 2k3hA16 LYS 423 HG3 0.25 0.01 -0.35 -0.04 1.46 1.32 2k3hA16 LYS 423 HD2 0.20 0.01 -0.12 -0.04 1.69 1.74 2k3hA16 LYS 423 HD3 0.23 -0.04 -0.14 -0.04 1.68 1.69 2k3hA16 LYS 423 HE2 0.07 0.04 -0.16 -0.04 2.99 2.90 2k3hA16 LYS 423 HE3 0.10 -0.00 -0.12 -0.04 2.99 2.93 2k3hA16 LEU 424 H -0.04 0.69 0.33 -0.55 8.37 8.81 2k3hA16 LEU 424 HA -0.01 0.16 0.95 -0.75 4.35 4.69 2k3hA16 LEU 424 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 2k3hA16 LEU 424 HB3 0.17 -0.02 -0.02 -0.04 1.64 1.72 2k3hA16 LEU 424 HG -0.01 0.08 -0.03 -0.04 1.64 1.64 2k3hA16 LEU 424 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2k3hA16 LEU 424 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2k3hA16 HIS 425 H 0.08 0.61 0.37 -0.55 8.41 8.93 2k3hA16 HIS 425 HA 0.03 0.26 0.95 -0.75 4.63 5.11 2k3hA16 HIS 425 HB2 0.01 -0.00 -0.25 -0.04 3.26 2.98 2k3hA16 HIS 425 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.12 2k3hA16 HIS 425 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.81 2k3hA16 HIS 425 HE1 -0.04 0.02 -0.17 -0.04 7.75 7.52 2k3hA16 LEU 426 H 0.04 0.55 0.21 -0.55 8.37 8.63 2k3hA16 LEU 426 HA -0.02 0.19 1.00 -0.75 4.35 4.77 2k3hA16 LEU 426 HB2 -0.31 0.06 0.13 -0.04 1.64 1.48 2k3hA16 LEU 426 HB3 -0.16 -0.00 -0.11 -0.04 1.64 1.33 2k3hA16 LEU 426 HG -0.15 -0.01 -0.14 -0.04 1.64 1.30 2k3hA16 LEU 426 HD13 -0.10 0.03 -0.31 -0.04 0.93 0.52 2k3hA16 LEU 426 HD23 -0.56 -0.00 -0.11 -0.04 0.89 0.17 2k3hA16 LEU 427 H -0.04 0.60 0.31 -0.55 8.37 8.70 2k3hA16 LEU 427 HA -0.01 0.03 0.69 -0.75 4.35 4.30 2k3hA16 LEU 427 HB2 -0.11 0.04 0.03 -0.04 1.64 1.56 2k3hA16 LEU 427 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 2k3hA16 LEU 427 HG -0.13 0.16 -0.40 -0.04 1.64 1.23 2k3hA16 LEU 427 HD13 -0.43 -0.01 -0.36 -0.04 0.93 0.08 2k3hA16 LEU 427 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.46 2k3hA16 PRO 428 HA -0.04 0.04 0.41 -0.51 4.44 4.35 2k3hA16 PRO 428 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.22 2k3hA16 PRO 428 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2k3hA16 PRO 428 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2k3hA16 PRO 428 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2k3hA16 PRO 428 HD2 -0.04 0.10 0.36 -0.04 3.68 4.06 2k3hA16 PRO 428 HD3 -0.04 0.11 0.29 -0.04 3.65 3.97 2k3hA16 GLY 429 H 0.00 0.25 0.23 -0.55 8.43 8.36 2k3hA16 GLY 429 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 2k3hA16 GLY 429 HA3 -0.02 0.15 0.34 -0.51 4.01 3.97 2k3hA16 ALA 430 H -0.02 0.17 0.15 -0.55 8.40 8.16 2k3hA16 ALA 430 HA 0.01 0.13 0.68 -0.75 4.34 4.41 2k3hA16 ALA 430 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2k3hA16 SER 431 H 0.03 0.24 0.20 -0.55 8.46 8.39 2k3hA16 SER 431 HA -0.04 0.08 0.22 -0.75 4.49 3.99 2k3hA16 SER 431 HB2 0.03 0.03 -0.02 -0.04 3.95 3.94 2k3hA16 SER 431 HB3 0.05 0.05 0.08 -0.04 3.93 4.06 2k3hA16 LYS 432 H -0.01 -0.15 -1.36 -0.55 8.42 6.34 2k3hA16 LYS 432 HA -0.01 0.05 0.31 -0.75 4.32 3.91 2k3hA16 LYS 432 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2k3hA16 LYS 432 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 2k3hA16 LYS 432 HG2 -0.01 0.04 -0.22 -0.04 1.46 1.24 2k3hA16 LYS 432 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 2k3hA16 LYS 432 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2k3hA16 LYS 432 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2k3hA16 LYS 432 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2k3hA16 LYS 432 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2k3hA16 SER 433 H -0.03 0.05 -0.01 -0.55 8.46 7.93 2k3hA16 SER 433 HA -0.02 0.27 0.72 -0.75 4.49 4.71 2k3hA16 SER 433 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 2k3hA16 SER 433 HB3 -0.01 0.08 -0.09 -0.04 3.93 3.87 2k3hA16 ASN 434 H -0.06 0.13 -0.00 -0.55 8.53 8.05 2k3hA16 ASN 434 HA -0.09 0.09 0.39 -0.75 4.76 4.38 2k3hA16 ASN 434 HB2 -0.21 -0.02 0.13 -0.04 2.88 2.74 2k3hA16 ASN 434 HB3 -0.10 -0.02 0.08 -0.04 2.79 2.71 2k3hA16 ASN 434 HD21 -0.02 0.15 -0.89 -0.04 7.03 6.23 2k3hA16 ASN 434 HD22 0.08 -0.02 -0.70 -0.04 7.74 7.06 2k3hA16 LYS 435 H -0.02 0.12 -1.34 -0.55 8.42 6.63 2k3hA16 LYS 435 HA -0.05 0.30 0.99 -0.75 4.32 4.81 2k3hA16 LYS 435 HB2 -0.11 0.00 -0.11 -0.04 1.87 1.61 2k3hA16 LYS 435 HB3 -0.54 -0.03 -0.05 -0.04 1.79 1.13 2k3hA16 LYS 435 HG2 -0.23 -0.19 -0.25 -0.04 1.46 0.74 2k3hA16 LYS 435 HG3 -0.08 0.05 -0.03 -0.04 1.46 1.35 2k3hA16 LYS 435 HD2 -0.11 -0.08 -0.06 -0.04 1.69 1.40 2k3hA16 LYS 435 HD3 -0.05 0.23 0.02 -0.04 1.68 1.84 2k3hA16 LYS 435 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 2k3hA16 LYS 435 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2k3hA16 LEU 436 H 0.04 0.51 0.23 -0.55 8.37 8.61 2k3hA16 LEU 436 HA -0.08 0.17 0.96 -0.75 4.35 4.65 2k3hA16 LEU 436 HB2 -0.33 -0.07 0.04 -0.04 1.64 1.24 2k3hA16 LEU 436 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.40 2k3hA16 LEU 436 HG -0.24 0.10 -0.32 -0.04 1.64 1.15 2k3hA16 LEU 436 HD13 -1.06 -0.04 -0.07 -0.04 0.93 -0.28 2k3hA16 LEU 436 HD23 -0.12 -0.01 0.10 -0.04 0.89 0.82 2k3hA16 ARG 437 H -0.05 0.18 0.18 -0.55 8.46 8.22 2k3hA16 ARG 437 HA -0.02 0.08 0.99 -0.75 4.34 4.64 2k3hA16 ARG 437 HB2 -0.00 0.11 0.07 -0.04 1.90 2.04 2k3hA16 ARG 437 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2k3hA16 ARG 437 HG2 -0.03 -0.07 0.19 -0.04 1.67 1.71 2k3hA16 ARG 437 HG3 -0.03 0.05 -0.05 -0.04 1.67 1.60 2k3hA16 ARG 437 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2k3hA16 ARG 437 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2k3hA16 THR 438 H -0.05 0.71 0.41 -0.55 8.28 8.80 2k3hA16 THR 438 HA -0.07 0.07 0.63 -0.75 4.39 4.27 2k3hA16 THR 438 HB -0.35 -0.06 0.15 -0.04 4.32 4.02 2k3hA16 THR 438 HG23 -0.19 -0.06 0.05 -0.04 1.22 0.98 2k3hA16 LYS 439 H 0.02 0.04 0.16 -0.55 8.42 8.09 2k3hA16 LYS 439 HA 0.06 0.10 0.47 -0.75 4.32 4.19 2k3hA16 LYS 439 HB2 0.20 -0.02 0.11 -0.04 1.87 2.11 2k3hA16 LYS 439 HB3 0.15 0.06 0.03 -0.04 1.79 1.98 2k3hA16 LYS 439 HG2 0.05 0.03 0.06 -0.04 1.46 1.56 2k3hA16 LYS 439 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 2k3hA16 LYS 439 HD2 0.10 0.02 0.04 -0.04 1.69 1.80 2k3hA16 LYS 439 HD3 0.08 0.03 0.03 -0.04 1.68 1.77 2k3hA16 LYS 439 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 2k3hA16 LYS 439 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 2k3hA16 THR 440 H 0.10 0.14 0.16 -0.55 8.28 8.13 2k3hA16 THR 440 HA 0.35 0.21 0.98 -0.75 4.39 5.18 2k3hA16 THR 440 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 2k3hA16 THR 440 HG23 0.08 0.02 -0.28 -0.04 1.22 1.01 2k3hA16 LEU 441 H 0.31 0.60 0.24 -0.55 8.37 8.98 2k3hA16 LEU 441 HA 0.05 0.10 0.74 -0.75 4.35 4.48 2k3hA16 LEU 441 HB2 -0.03 0.06 0.08 -0.04 1.64 1.70 2k3hA16 LEU 441 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.56 2k3hA16 LEU 441 HG -0.03 0.02 0.00 -0.04 1.64 1.60 2k3hA16 LEU 441 HD13 0.21 0.01 -0.30 -0.04 0.93 0.81 2k3hA16 LEU 441 HD23 -0.38 0.01 -0.05 -0.04 0.89 0.43 2k3hA16 ARG 442 H 0.00 0.15 0.18 -0.55 8.46 8.25 2k3hA16 ARG 442 HA 0.01 0.14 0.98 -0.75 4.34 4.72 2k3hA16 ARG 442 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.86 2k3hA16 ARG 442 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 2k3hA16 ARG 442 HG2 0.00 -0.04 0.14 -0.04 1.67 1.74 2k3hA16 ARG 442 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.57 2k3hA16 ARG 442 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2k3hA16 ARG 442 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 2k3hA16 ASN 443 H -0.01 0.05 0.13 -0.55 8.53 8.16 2k3hA16 ASN 443 HA -0.01 -0.19 0.50 -0.75 4.76 4.30 2k3hA16 ASN 443 HB2 -0.01 0.10 0.00 -0.04 2.88 2.93 2k3hA16 ASN 443 HB3 -0.01 0.01 0.13 -0.04 2.79 2.88 2k3hA16 ASN 443 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2k3hA16 ASN 443 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.71 2k3hA16 THR 444 H -0.02 0.35 0.19 -0.55 8.28 8.25 2k3hA16 THR 444 HA -0.04 0.13 0.56 -0.75 4.39 4.28 2k3hA16 THR 444 HB -0.07 0.22 -0.12 -0.04 4.32 4.31 2k3hA16 THR 444 HG23 -0.07 -0.01 -0.41 -0.04 1.22 0.69 2k3hA16 ARG 445 H -0.06 -0.16 0.13 -0.55 8.46 7.82 2k3hA16 ARG 445 HA -0.03 0.19 0.59 -0.75 4.34 4.34 2k3hA16 ARG 445 HB2 -0.03 -0.02 -0.04 -0.04 1.90 1.77 2k3hA16 ARG 445 HB3 -0.02 0.04 0.12 -0.04 1.80 1.89 2k3hA16 ARG 445 HG2 -0.01 0.18 -0.06 -0.04 1.67 1.74 2k3hA16 ARG 445 HG3 -0.02 -0.13 -0.58 -0.04 1.67 0.90 2k3hA16 ARG 445 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 2k3hA16 ARG 445 HD3 -0.01 0.08 -0.03 -0.04 3.22 3.22 2k3hA16 ASN 446 H -0.08 -0.25 0.04 -0.55 8.53 7.69 2k3hA16 ASN 446 HA -0.08 0.18 0.65 -0.75 4.76 4.75 2k3hA16 ASN 446 HB2 -0.04 -0.03 -0.13 -0.04 2.88 2.64 2k3hA16 ASN 446 HB3 -0.06 0.01 0.23 -0.04 2.79 2.92 2k3hA16 ASN 446 HD21 -0.02 -0.05 0.17 -0.04 7.03 7.08 2k3hA16 ASN 446 HD22 -0.02 0.04 0.18 -0.04 7.74 7.90 2k3hA16 PRO 447 HA -0.30 0.11 0.56 -0.51 4.44 4.30 2k3hA16 PRO 447 HB2 -1.10 0.06 -0.16 -0.04 2.28 1.04 2k3hA16 PRO 447 HB3 -0.39 0.03 -0.06 -0.04 2.02 1.57 2k3hA16 PRO 447 HG2 -0.87 -0.03 -0.07 -0.04 2.03 1.02 2k3hA16 PRO 447 HG3 -0.35 0.07 -0.15 -0.04 2.03 1.56 2k3hA16 PRO 447 HD2 -0.18 0.16 -0.04 -0.04 3.68 3.57 2k3hA16 PRO 447 HD3 -0.15 0.05 -0.34 -0.04 3.65 3.17 2k3hA16 VAL 448 H -0.36 0.23 0.14 -0.55 8.24 7.70 2k3hA16 VAL 448 HA -0.18 0.05 1.06 -0.75 4.13 4.30 2k3hA16 VAL 448 HB -0.11 -0.00 0.15 -0.04 2.12 2.12 2k3hA16 VAL 448 HG13 -0.01 0.06 -0.11 -0.04 0.97 0.88 2k3hA16 VAL 448 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.63 2k3hA16 TRP 449 H 0.12 0.21 0.13 -0.55 7.97 7.88 2k3hA16 TRP 449 HA 0.02 0.12 0.64 -0.75 4.62 4.64 2k3hA16 TRP 449 HB2 0.03 -0.00 -0.03 -0.04 3.23 3.19 2k3hA16 TRP 449 HB3 0.03 -0.07 -0.02 -0.04 3.23 3.13 2k3hA16 TRP 449 HD1 0.03 -0.01 -0.05 -0.04 7.22 7.15 2k3hA16 TRP 449 HE1 0.05 0.14 -0.02 -0.04 10.20 10.34 2k3hA16 TRP 449 HE3 0.03 -0.02 -0.25 -0.04 7.59 7.31 2k3hA16 TRP 449 HZ2 0.00 0.00 -0.67 -0.04 7.44 6.73 2k3hA16 TRP 449 HZ3 0.01 0.01 -0.20 -0.04 7.13 6.91 2k3hA16 TRP 449 HH2 -0.03 0.02 -0.21 -0.04 7.19 6.92 2k3hA16 ASN 450 H 0.25 0.40 0.35 -0.55 8.53 8.98 2k3hA16 ASN 450 HA 0.12 -0.02 0.38 -0.75 4.76 4.48 2k3hA16 ASN 450 HB2 0.07 -0.03 -0.04 -0.04 2.88 2.83 2k3hA16 ASN 450 HB3 0.07 0.14 -0.11 -0.04 2.79 2.85 2k3hA16 ASN 450 HD21 0.03 0.01 -0.01 -0.04 7.03 7.01 2k3hA16 ASN 450 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.69 2k3hA16 GLU 451 H 0.18 0.30 -0.09 -0.55 8.60 8.44 2k3hA16 GLU 451 HA 0.08 0.19 0.88 -0.75 4.29 4.68 2k3hA16 GLU 451 HB2 0.14 0.13 -0.05 -0.04 2.09 2.27 2k3hA16 GLU 451 HB3 0.07 -0.10 0.03 -0.04 1.99 1.95 2k3hA16 GLU 451 HG2 0.00 -0.04 -0.33 -0.04 2.34 1.93 2k3hA16 GLU 451 HG3 0.04 -0.01 0.06 -0.04 2.34 2.38 2k3hA16 THR 452 H 0.03 0.20 0.12 -0.55 8.28 8.09 2k3hA16 THR 452 HA 0.04 0.26 0.98 -0.75 4.39 4.91 2k3hA16 THR 452 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 2k3hA16 THR 452 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.97 2k3hA16 LEU 453 H -0.00 0.77 0.34 -0.55 8.37 8.93 2k3hA16 LEU 453 HA -0.07 0.12 0.77 -0.75 4.35 4.42 2k3hA16 LEU 453 HB2 -0.06 -0.00 0.14 -0.04 1.64 1.67 2k3hA16 LEU 453 HB3 -0.18 0.03 -0.05 -0.04 1.64 1.39 2k3hA16 LEU 453 HG -0.06 -0.06 -0.22 -0.04 1.64 1.26 2k3hA16 LEU 453 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2k3hA16 LEU 453 HD23 -0.10 0.05 -0.13 -0.04 0.89 0.66 2k3hA16 GLN 454 H -0.08 0.21 0.19 -0.55 8.47 8.24 2k3hA16 GLN 454 HA 0.03 0.19 1.00 -0.75 4.36 4.82 2k3hA16 GLN 454 HB2 0.02 0.01 -0.10 -0.04 2.15 2.05 2k3hA16 GLN 454 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2k3hA16 GLN 454 HG2 0.19 -0.05 -0.42 -0.04 2.40 2.08 2k3hA16 GLN 454 HG3 0.10 0.01 -0.22 -0.04 2.39 2.24 2k3hA16 GLN 454 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2k3hA16 GLN 454 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 2k3hA16 TYR 455 H 0.14 0.85 0.26 -0.55 8.29 8.99 2k3hA16 TYR 455 HA -0.08 0.18 0.89 -0.75 4.56 4.80 2k3hA16 TYR 455 HB2 -0.01 0.11 0.17 -0.04 3.06 3.28 2k3hA16 TYR 455 HB3 -0.05 -0.08 0.02 -0.04 2.98 2.82 2k3hA16 TYR 455 HD2 -0.10 0.01 -0.11 -0.04 7.15 6.91 2k3hA16 TYR 455 HE2 -0.09 0.10 -0.13 -0.04 6.85 6.69 2k3hA16 HIS 456 H -0.35 0.28 0.08 -0.55 8.41 7.87 2k3hA16 HIS 456 HA 0.07 0.11 0.90 -0.75 4.63 4.96 2k3hA16 HIS 456 HB2 0.03 0.05 0.00 -0.04 3.26 3.31 2k3hA16 HIS 456 HB3 0.03 0.00 0.02 -0.04 3.20 3.21 2k3hA16 HIS 456 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 2k3hA16 HIS 456 HE1 -0.04 0.04 0.08 -0.04 7.75 7.79 2k3hA16 GLY 457 H 0.09 0.28 0.31 -0.55 8.43 8.57 2k3hA16 GLY 457 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2k3hA16 GLY 457 HA3 0.00 0.18 0.84 -0.51 4.01 4.52 2k3hA16 ILE 458 H 0.05 0.05 0.17 -0.55 8.25 7.97 2k3hA16 ILE 458 HA -0.04 0.06 0.61 -0.75 4.18 4.06 2k3hA16 ILE 458 HB 0.02 0.05 0.04 -0.04 1.89 1.96 2k3hA16 ILE 458 HG12 0.04 0.07 -0.17 -0.04 1.49 1.39 2k3hA16 ILE 458 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.09 2k3hA16 ILE 458 HG23 -0.10 0.00 -0.11 -0.04 0.93 0.69 2k3hA16 ILE 458 HD13 -0.15 0.00 -0.22 -0.04 0.88 0.47 2k3hA16 THR 459 H -0.03 0.10 0.21 -0.55 8.28 8.02 2k3hA16 THR 459 HA 0.04 0.29 0.88 -0.75 4.39 4.85 2k3hA16 THR 459 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 2k3hA16 THR 459 HG23 0.01 0.09 -0.19 -0.04 1.22 1.09 2k3hA16 GLU 460 H 0.06 0.27 0.14 -0.55 8.60 8.51 2k3hA16 GLU 460 HA 0.01 0.08 0.31 -0.75 4.29 3.94 2k3hA16 GLU 460 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 2k3hA16 GLU 460 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 2k3hA16 GLU 460 HG2 0.04 0.03 -0.09 -0.04 2.34 2.28 2k3hA16 GLU 460 HG3 0.12 0.01 0.04 -0.04 2.34 2.46 2k3hA16 GLU 461 H 0.00 0.04 -0.41 -0.55 8.60 7.68 2k3hA16 GLU 461 HA -0.01 0.14 0.31 -0.75 4.29 3.97 2k3hA16 GLU 461 HB2 -0.00 0.00 0.05 -0.04 2.09 2.09 2k3hA16 GLU 461 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 2k3hA16 GLU 461 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 2k3hA16 GLU 461 HG3 -0.02 0.04 -0.19 -0.04 2.34 2.13 2k3hA16 ASP 462 H -0.04 0.12 -0.14 -0.55 8.40 7.80 2k3hA16 ASP 462 HA -0.06 0.11 0.41 -0.75 4.63 4.34 2k3hA16 ASP 462 HB2 -0.07 -0.12 0.21 -0.04 2.71 2.69 2k3hA16 ASP 462 HB3 -0.10 0.02 -0.03 -0.04 2.70 2.56 2k3hA16 MET 463 H -0.11 0.47 -0.21 -0.55 8.47 8.08 2k3hA16 MET 463 HA -0.18 -0.00 0.31 -0.75 4.52 3.90 2k3hA16 MET 463 HB2 -0.20 0.09 0.03 -0.04 2.15 2.03 2k3hA16 MET 463 HB3 -0.41 0.07 -0.13 -0.04 2.03 1.53 2k3hA16 MET 463 HG2 -0.24 0.07 -0.25 -0.04 2.63 2.18 2k3hA16 MET 463 HG3 -0.85 -0.04 -0.26 -0.04 2.56 1.38 2k3hA16 MET 463 HE3 -0.82 0.02 -0.13 -0.04 2.10 1.13 2k3hA16 GLN 464 H -0.06 0.60 -0.23 -0.55 8.47 8.24 2k3hA16 GLN 464 HA -0.02 0.09 0.63 -0.75 4.36 4.30 2k3hA16 GLN 464 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 2k3hA16 GLN 464 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2k3hA16 GLN 464 HG2 0.00 -0.00 0.19 -0.04 2.40 2.55 2k3hA16 GLN 464 HG3 0.01 0.04 0.08 -0.04 2.39 2.49 2k3hA16 GLN 464 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 2k3hA16 GLN 464 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 2k3hA16 ARG 465 H -0.05 0.10 -0.74 -0.55 8.46 7.22 2k3hA16 ARG 465 HA -0.02 0.09 0.73 -0.75 4.34 4.38 2k3hA16 ARG 465 HB2 -0.02 0.06 -0.15 -0.04 1.90 1.75 2k3hA16 ARG 465 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.72 2k3hA16 ARG 465 HG2 -0.03 -0.02 -0.09 -0.04 1.67 1.49 2k3hA16 ARG 465 HG3 -0.02 -0.01 0.12 -0.04 1.67 1.72 2k3hA16 ARG 465 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 2k3hA16 ARG 465 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2k3hA16 LYS 466 H -0.06 0.57 0.22 -0.55 8.42 8.60 2k3hA16 LYS 466 HA -0.05 0.23 0.77 -0.75 4.32 4.52 2k3hA16 LYS 466 HB2 -0.09 0.12 0.08 -0.04 1.87 1.95 2k3hA16 LYS 466 HB3 -0.08 -0.10 -0.04 -0.04 1.79 1.54 2k3hA16 LYS 466 HG2 -0.06 0.20 -0.15 -0.04 1.46 1.41 2k3hA16 LYS 466 HG3 -0.06 -0.07 -0.10 -0.04 1.46 1.20 2k3hA16 LYS 466 HD2 -0.08 -0.14 0.01 -0.04 1.69 1.43 2k3hA16 LYS 466 HD3 -0.12 -0.06 -0.10 -0.04 1.68 1.36 2k3hA16 LYS 466 HE2 -0.06 0.10 0.10 -0.04 2.99 3.09 2k3hA16 LYS 466 HE3 -0.08 -0.13 0.00 -0.04 2.99 2.74 2k3hA16 THR 467 H -0.06 0.47 0.22 -0.55 8.28 8.37 2k3hA16 THR 467 HA -0.03 -0.12 1.14 -0.75 4.39 4.62 2k3hA16 THR 467 HB -0.05 0.11 0.21 -0.04 4.32 4.54 2k3hA16 THR 467 HG23 -0.04 -0.03 -0.31 -0.04 1.22 0.80 2k3hA16 LEU 468 H -0.02 0.27 0.28 -0.55 8.37 8.35 2k3hA16 LEU 468 HA -0.06 0.07 0.67 -0.75 4.35 4.27 2k3hA16 LEU 468 HB2 -0.06 -0.03 0.02 -0.04 1.64 1.53 2k3hA16 LEU 468 HB3 -0.07 -0.01 0.05 -0.04 1.64 1.57 2k3hA16 LEU 468 HG -0.05 0.04 -0.09 -0.04 1.64 1.50 2k3hA16 LEU 468 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2k3hA16 LEU 468 HD23 -0.22 -0.02 -0.40 -0.04 0.89 0.22 2k3hA16 ARG 469 H -0.03 0.43 0.34 -0.55 8.46 8.64 2k3hA16 ARG 469 HA -0.06 0.19 1.01 -0.75 4.34 4.72 2k3hA16 ARG 469 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 2k3hA16 ARG 469 HB3 -0.04 0.23 0.25 -0.04 1.80 2.20 2k3hA16 ARG 469 HG2 -0.03 -0.11 -0.27 -0.04 1.67 1.22 2k3hA16 ARG 469 HG3 -0.05 0.16 -0.03 -0.04 1.67 1.71 2k3hA16 ARG 469 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 2k3hA16 ARG 469 HD3 -0.11 -0.01 -0.06 -0.04 3.22 3.00 2k3hA16 ILE 470 H -0.10 0.38 0.13 -0.55 8.25 8.12 2k3hA16 ILE 470 HA -0.12 0.16 0.91 -0.75 4.18 4.38 2k3hA16 ILE 470 HB -0.18 -0.05 0.11 -0.04 1.89 1.73 2k3hA16 ILE 470 HG12 -0.36 0.04 -0.34 -0.04 1.49 0.79 2k3hA16 ILE 470 HG13 -0.43 0.01 -0.21 -0.04 1.21 0.54 2k3hA16 ILE 470 HG23 -0.19 0.01 -0.17 -0.04 0.93 0.54 2k3hA16 ILE 470 HD13 -1.30 0.00 -0.19 -0.04 0.88 -0.65 2k3hA16 SER 471 H -0.06 0.66 0.30 -0.55 8.46 8.82 2k3hA16 SER 471 HA -0.02 0.06 0.86 -0.75 4.49 4.64 2k3hA16 SER 471 HB2 0.02 0.22 0.20 -0.04 3.95 4.35 2k3hA16 SER 471 HB3 0.06 -0.04 -0.07 -0.04 3.93 3.85 2k3hA16 VAL 472 H -0.03 0.62 0.39 -0.55 8.24 8.67 2k3hA16 VAL 472 HA -0.30 0.17 1.07 -0.75 4.13 4.32 2k3hA16 VAL 472 HB 0.01 -0.03 0.29 -0.04 2.12 2.35 2k3hA16 VAL 472 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.89 2k3hA16 VAL 472 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 2k3hA16 CYS 473 H -0.65 0.52 0.32 -0.55 8.50 8.13 2k3hA16 CYS 473 HA -0.23 -0.12 1.09 -0.75 4.58 4.57 2k3hA16 CYS 473 HB2 -0.40 -0.04 -0.11 -0.04 2.97 2.38 2k3hA16 CYS 473 HB3 -0.79 0.04 -0.05 -0.04 2.97 2.13 2k3hA16 ASP 474 H -0.23 0.76 0.41 -0.55 8.40 8.80 2k3hA16 ASP 474 HA 0.06 0.15 0.99 -0.75 4.63 5.08 2k3hA16 ASP 474 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.56 2k3hA16 ASP 474 HB3 -0.05 0.13 0.11 -0.04 2.70 2.85 2k3hA16 GLU 475 H 0.16 0.67 0.32 -0.55 8.60 9.21 2k3hA16 GLU 475 HA -0.04 0.09 0.96 -0.75 4.29 4.54 2k3hA16 GLU 475 HB2 -0.17 -0.03 -0.07 -0.04 2.09 1.78 2k3hA16 GLU 475 HB3 -0.07 0.07 0.10 -0.04 1.99 2.05 2k3hA16 GLU 475 HG2 -0.20 0.10 -0.24 -0.04 2.34 1.96 2k3hA16 GLU 475 HG3 -0.18 -0.03 -0.01 -0.04 2.34 2.09 2k3hA16 ASP 476 H -0.11 0.27 0.10 -0.55 8.40 8.10 2k3hA16 ASP 476 HA -0.09 0.15 0.83 -0.75 4.63 4.77 2k3hA16 ASP 476 HB2 -0.06 0.09 0.20 -0.04 2.71 2.90 2k3hA16 ASP 476 HB3 -0.05 -0.08 0.16 -0.04 2.70 2.69 2k3hA16 LYS 477 H -0.07 0.05 0.17 -0.55 8.42 8.01 2k3hA16 LYS 477 HA -0.23 0.13 0.48 -0.75 4.32 3.94 2k3hA16 LYS 477 HB2 -0.02 0.01 0.16 -0.04 1.87 1.99 2k3hA16 LYS 477 HB3 0.01 -0.06 0.09 -0.04 1.79 1.78 2k3hA16 LYS 477 HG2 0.12 -0.05 0.07 -0.04 1.46 1.57 2k3hA16 LYS 477 HG3 0.06 0.05 0.09 -0.04 1.46 1.62 2k3hA16 LYS 477 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 2k3hA16 LYS 477 HD3 0.08 0.05 -0.01 -0.04 1.68 1.76 2k3hA16 LYS 477 HE2 0.02 -0.04 0.03 -0.04 2.99 2.97 2k3hA16 LYS 477 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 2k3hA16 PHE 478 H -0.03 0.13 0.14 -0.55 8.34 8.03 2k3hA16 PHE 478 HA -0.01 0.14 0.31 -0.75 4.62 4.31 2k3hA16 PHE 478 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 2k3hA16 PHE 478 HB3 -0.00 0.04 0.19 -0.04 3.06 3.26 2k3hA16 PHE 478 HD2 -0.01 -0.01 0.05 -0.04 7.28 7.27 2k3hA16 PHE 478 HE2 -0.02 0.00 0.00 -0.04 7.38 7.33 2k3hA16 PHE 478 HZ -0.01 0.00 -0.00 -0.04 7.32 7.26 2k3hA16 GLY 479 H 0.04 0.22 -1.44 -0.55 8.43 6.69 2k3hA16 GLY 479 HA2 0.09 0.16 0.75 -0.51 4.01 4.50 2k3hA16 GLY 479 HA3 0.08 -0.10 0.26 -0.51 4.01 3.74 2k3hA16 HIS 480 H 0.11 0.01 0.13 -0.55 8.41 8.11 2k3hA16 HIS 480 HA 0.01 0.23 0.85 -0.75 4.63 4.97 2k3hA16 HIS 480 HB2 0.02 -0.01 -0.03 -0.04 3.26 3.21 2k3hA16 HIS 480 HB3 0.01 -0.02 0.03 -0.04 3.20 3.17 2k3hA16 HIS 480 HD2 0.02 -0.05 0.04 -0.04 6.97 6.94 2k3hA16 HIS 480 HE1 0.08 -0.03 0.04 -0.04 7.75 7.80 2k3hA16 ASN 481 H -1.47 0.19 0.19 -0.55 8.53 6.90 2k3hA16 ASN 481 HA -0.22 0.12 0.81 -0.75 4.76 4.71 2k3hA16 ASN 481 HB2 -0.32 0.06 0.09 -0.04 2.88 2.67 2k3hA16 ASN 481 HB3 -0.17 0.05 -0.07 -0.04 2.79 2.56 2k3hA16 ASN 481 HD21 -0.52 0.00 -0.16 -0.04 7.03 6.31 2k3hA16 ASN 481 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.61 2k3hA16 GLU 482 H -0.25 0.63 0.25 -0.55 8.60 8.69 2k3hA16 GLU 482 HA -0.11 0.10 0.82 -0.75 4.29 4.35 2k3hA16 GLU 482 HB2 -0.07 0.01 -0.19 -0.04 2.09 1.79 2k3hA16 GLU 482 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 2k3hA16 GLU 482 HG2 0.01 0.13 -0.24 -0.04 2.34 2.21 2k3hA16 GLU 482 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 2k3hA16 PHE 483 H 0.17 0.17 0.13 -0.55 8.34 8.25 2k3hA16 PHE 483 HA -0.06 -0.03 0.73 -0.75 4.62 4.50 2k3hA16 PHE 483 HB2 -0.02 0.02 0.10 -0.04 3.15 3.21 2k3hA16 PHE 483 HB3 -0.03 0.04 -0.11 -0.04 3.06 2.92 2k3hA16 PHE 483 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 2k3hA16 PHE 483 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 2k3hA16 PHE 483 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 2k3hA16 ILE 484 H 0.04 0.30 0.41 -0.55 8.25 8.44 2k3hA16 ILE 484 HA 0.05 0.16 0.69 -0.75 4.18 4.32 2k3hA16 ILE 484 HB 0.03 0.10 0.09 -0.04 1.89 2.07 2k3hA16 ILE 484 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 2k3hA16 ILE 484 HG13 -0.03 -0.08 -0.18 -0.04 1.21 0.89 2k3hA16 ILE 484 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 2k3hA16 ILE 484 HD13 0.05 -0.00 -0.28 -0.04 0.88 0.60 2k3hA16 GLY 485 H 0.05 0.52 0.33 -0.55 8.43 8.79 2k3hA16 GLY 485 HA2 0.04 0.07 0.44 -0.51 4.01 4.06 2k3hA16 GLY 485 HA3 0.05 0.05 0.27 -0.51 4.01 3.87 2k3hA16 GLU 486 H 0.02 0.19 0.17 -0.55 8.60 8.44 2k3hA16 GLU 486 HA -0.00 0.32 1.08 -0.75 4.29 4.93 2k3hA16 GLU 486 HB2 -0.03 0.05 0.01 -0.04 2.09 2.07 2k3hA16 GLU 486 HB3 -0.01 -0.06 -0.12 -0.04 1.99 1.76 2k3hA16 GLU 486 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2k3hA16 GLU 486 HG3 -0.04 0.05 -0.25 -0.04 2.34 2.06 2k3hA16 THR 487 H -0.02 0.46 0.29 -0.55 8.28 8.47 2k3hA16 THR 487 HA 0.05 0.22 0.91 -0.75 4.39 4.81 2k3hA16 THR 487 HB 0.33 0.03 0.03 -0.04 4.32 4.67 2k3hA16 THR 487 HG23 0.15 0.00 -0.25 -0.04 1.22 1.08 2k3hA16 ARG 488 H -0.05 0.26 0.17 -0.55 8.46 8.29 2k3hA16 ARG 488 HA -0.02 0.20 0.89 -0.75 4.34 4.65 2k3hA16 ARG 488 HB2 -0.14 -0.00 0.04 -0.04 1.90 1.76 2k3hA16 ARG 488 HB3 -0.11 0.01 -0.06 -0.04 1.80 1.59 2k3hA16 ARG 488 HG2 -0.07 0.05 -0.04 -0.04 1.67 1.57 2k3hA16 ARG 488 HG3 -0.06 -0.06 -0.62 -0.04 1.67 0.88 2k3hA16 ARG 488 HD2 -0.08 0.03 -0.08 -0.04 3.22 3.05 2k3hA16 ARG 488 HD3 -0.08 -0.00 -0.07 -0.04 3.22 3.02 2k3hA16 PHE 489 H 0.04 0.57 0.18 -0.55 8.34 8.57 2k3hA16 PHE 489 HA -0.06 0.10 0.74 -0.75 4.62 4.65 2k3hA16 PHE 489 HB2 -0.21 0.03 -0.06 -0.04 3.15 2.88 2k3hA16 PHE 489 HB3 -0.14 0.02 -0.14 -0.04 3.06 2.75 2k3hA16 PHE 489 HD2 -0.13 -0.07 -0.28 -0.04 7.28 6.76 2k3hA16 PHE 489 HE2 0.19 -0.03 -0.05 -0.04 7.38 7.45 2k3hA16 PHE 489 HZ 0.17 -0.03 -0.04 -0.04 7.32 7.38 2k3hA16 SER 490 H 0.03 0.19 0.11 -0.55 8.46 8.24 2k3hA16 SER 490 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2k3hA16 SER 490 HB2 0.02 -0.00 0.19 -0.04 3.95 4.12 2k3hA16 SER 490 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2k3hA16 LEU 491 H -0.01 0.39 0.46 -0.55 8.37 8.66 2k3hA16 LEU 491 HA 0.00 -0.05 0.33 -0.75 4.35 3.88 2k3hA16 LEU 491 HB2 -0.06 0.26 0.19 -0.04 1.64 1.99 2k3hA16 LEU 491 HB3 -0.10 -0.03 0.15 -0.04 1.64 1.61 2k3hA16 LEU 491 HG -0.05 -0.15 0.02 -0.04 1.64 1.42 2k3hA16 LEU 491 HD13 -0.10 -0.02 -0.27 -0.04 0.93 0.49 2k3hA16 LEU 491 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2k3hA16 LYS 492 H -0.00 0.08 -0.39 -0.55 8.42 7.55 2k3hA16 LYS 492 HA 0.00 0.06 0.34 -0.75 4.32 3.97 2k3hA16 LYS 492 HB2 0.02 -0.02 -0.08 -0.04 1.87 1.74 2k3hA16 LYS 492 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 2k3hA16 LYS 492 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.25 2k3hA16 LYS 492 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.28 2k3hA16 LYS 492 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2k3hA16 LYS 492 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2k3hA16 LYS 492 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.84 2k3hA16 LYS 492 HE3 -0.01 0.21 -0.17 -0.04 2.99 2.98 2k3hA16 LYS 493 H 0.07 0.67 -0.60 -0.55 8.42 8.00 2k3hA16 LYS 493 HA 0.10 0.04 0.45 -0.75 4.32 4.16 2k3hA16 LYS 493 HB2 0.18 0.11 0.03 -0.04 1.87 2.14 2k3hA16 LYS 493 HB3 0.21 -0.07 0.05 -0.04 1.79 1.94 2k3hA16 LYS 493 HG2 0.12 -0.02 0.02 -0.04 1.46 1.55 2k3hA16 LYS 493 HG3 0.09 -0.04 -0.03 -0.04 1.46 1.44 2k3hA16 LYS 493 HD2 0.15 -0.12 0.10 -0.04 1.69 1.77 2k3hA16 LYS 493 HD3 0.29 -0.01 0.02 -0.04 1.68 1.94 2k3hA16 LYS 493 HE2 0.05 0.00 0.02 -0.04 2.99 3.03 2k3hA16 LYS 493 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 2k3hA16 LEU 494 H 0.07 1.03 -0.15 -0.55 8.37 8.77 2k3hA16 LEU 494 HA 0.16 0.01 0.61 -0.75 4.35 4.37 2k3hA16 LEU 494 HB2 -0.01 0.22 0.12 -0.04 1.64 1.93 2k3hA16 LEU 494 HB3 0.17 -0.09 -0.12 -0.04 1.64 1.56 2k3hA16 LEU 494 HG 0.05 -0.08 -0.08 -0.04 1.64 1.50 2k3hA16 LEU 494 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.97 2k3hA16 LEU 494 HD23 0.11 0.04 -0.21 -0.04 0.89 0.80 2k3hA16 LYS 495 H 0.18 0.13 0.12 -0.55 8.42 8.30 2k3hA16 LYS 495 HA 0.18 0.16 0.81 -0.75 4.32 4.72 2k3hA16 LYS 495 HB2 0.08 -0.04 0.06 -0.04 1.87 1.93 2k3hA16 LYS 495 HB3 0.05 0.07 -0.07 -0.04 1.79 1.80 2k3hA16 LYS 495 HG2 0.09 0.11 -0.29 -0.04 1.46 1.34 2k3hA16 LYS 495 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 2k3hA16 LYS 495 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2k3hA16 LYS 495 HD3 0.07 -0.03 0.05 -0.04 1.68 1.73 2k3hA16 LYS 495 HE2 0.05 0.07 -0.04 -0.04 2.99 3.03 2k3hA16 LYS 495 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2k3hA16 ALA 496 H 0.08 0.15 0.09 -0.55 8.40 8.17 2k3hA16 ALA 496 HA -1.04 0.01 0.33 -0.75 4.34 2.88 2k3hA16 ALA 496 HB3 -0.20 -0.00 0.06 -0.04 1.41 1.23 2k3hA16 ASN 497 H -0.39 0.40 0.46 -0.55 8.53 8.45 2k3hA16 ASN 497 HA -0.09 -0.06 0.42 -0.75 4.76 4.28 2k3hA16 ASN 497 HB2 -0.08 0.25 -0.02 -0.04 2.88 2.99 2k3hA16 ASN 497 HB3 -0.05 0.01 0.26 -0.04 2.79 2.97 2k3hA16 ASN 497 HD21 -0.12 0.17 0.29 -0.04 7.03 7.33 2k3hA16 ASN 497 HD22 -0.10 -0.25 0.19 -0.04 7.74 7.54 2k3hA16 GLN 498 H -0.02 0.36 0.06 -0.55 8.47 8.32 2k3hA16 GLN 498 HA 0.01 0.15 0.91 -0.75 4.36 4.67 2k3hA16 GLN 498 HB2 0.03 0.06 -0.26 -0.04 2.15 1.95 2k3hA16 GLN 498 HB3 0.06 -0.09 -0.04 -0.04 2.02 1.91 2k3hA16 GLN 498 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 2k3hA16 GLN 498 HG3 0.01 -0.03 0.10 -0.04 2.39 2.43 2k3hA16 GLN 498 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 2k3hA16 GLN 498 HE22 -0.00 -0.04 0.06 -0.04 7.69 7.67 2k3hA16 ARG 499 H 0.01 0.23 0.18 -0.55 8.46 8.33 2k3hA16 ARG 499 HA 0.07 0.35 1.15 -0.75 4.34 5.16 2k3hA16 ARG 499 HB2 0.02 -0.05 -0.09 -0.04 1.90 1.75 2k3hA16 ARG 499 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 2k3hA16 ARG 499 HG2 0.02 -0.00 -0.20 -0.04 1.67 1.45 2k3hA16 ARG 499 HG3 0.06 0.06 -0.15 -0.04 1.67 1.60 2k3hA16 ARG 499 HD2 0.03 -0.01 -0.16 -0.04 3.22 3.03 2k3hA16 ARG 499 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.05 2k3hA16 LYS 500 H 0.08 0.57 0.35 -0.55 8.42 8.87 2k3hA16 LYS 500 HA -0.17 0.17 0.97 -0.75 4.32 4.54 2k3hA16 LYS 500 HB2 -0.01 0.02 -0.10 -0.04 1.87 1.74 2k3hA16 LYS 500 HB3 0.06 -0.04 0.04 -0.04 1.79 1.80 2k3hA16 LYS 500 HG2 -0.67 -0.00 -0.07 -0.04 1.46 0.67 2k3hA16 LYS 500 HG3 -0.90 0.03 -0.02 -0.04 1.46 0.53 2k3hA16 LYS 500 HD2 -0.19 0.03 0.13 -0.04 1.69 1.62 2k3hA16 LYS 500 HD3 -0.09 0.01 0.01 -0.04 1.68 1.57 2k3hA16 LYS 500 HE2 -0.33 0.05 0.05 -0.04 2.99 2.73 2k3hA16 LYS 500 HE3 -0.12 -0.01 0.05 -0.04 2.99 2.86 2k3hA16 ASN 501 H -0.40 0.22 0.19 -0.55 8.53 8.00 2k3hA16 ASN 501 HA -0.21 0.21 1.12 -0.75 4.76 5.13 2k3hA16 ASN 501 HB2 -0.12 -0.02 -0.04 -0.04 2.88 2.66 2k3hA16 ASN 501 HB3 -0.20 -0.00 0.12 -0.04 2.79 2.67 2k3hA16 ASN 501 HD21 -0.14 -0.03 -0.25 -0.04 7.03 6.56 2k3hA16 ASN 501 HD22 -0.09 -0.02 -0.18 -0.04 7.74 7.41 2k3hA16 PHE 502 H -0.38 0.67 0.40 -0.55 8.34 8.48 2k3hA16 PHE 502 HA -0.25 0.17 0.96 -0.75 4.62 4.74 2k3hA16 PHE 502 HB2 -1.68 -0.03 0.04 -0.04 3.15 1.43 2k3hA16 PHE 502 HB3 -0.31 0.01 0.02 -0.04 3.06 2.73 2k3hA16 PHE 502 HD2 -0.48 0.11 -0.01 -0.04 7.28 6.86 2k3hA16 PHE 502 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 2k3hA16 PHE 502 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 2k3hA16 ASN 503 H 0.01 0.21 0.10 -0.55 8.53 8.31 2k3hA16 ASN 503 HA 0.01 0.36 0.99 -0.75 4.76 5.36 2k3hA16 ASN 503 HB2 -0.04 -0.02 -0.13 -0.04 2.88 2.66 2k3hA16 ASN 503 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.92 2k3hA16 ASN 503 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2k3hA16 ASN 503 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 2k3hA16 ILE 504 H 0.13 0.50 0.28 -0.55 8.25 8.61 2k3hA16 ILE 504 HA 0.10 0.18 0.88 -0.75 4.18 4.58 2k3hA16 ILE 504 HB 0.15 0.10 0.12 -0.04 1.89 2.22 2k3hA16 ILE 504 HG12 0.47 0.02 -0.06 -0.04 1.49 1.89 2k3hA16 ILE 504 HG13 0.31 -0.12 -0.15 -0.04 1.21 1.20 2k3hA16 ILE 504 HG23 0.19 0.01 -0.09 -0.04 0.93 1.00 2k3hA16 ILE 504 HD13 0.29 0.03 -0.15 -0.04 0.88 1.01 2k3hA16 CYS 505 H 0.08 0.13 0.22 -0.55 8.50 8.38 2k3hA16 CYS 505 HA 0.07 0.22 0.99 -0.75 4.58 5.11 2k3hA16 CYS 505 HB2 0.04 0.16 0.07 -0.04 2.97 3.20 2k3hA16 CYS 505 HB3 0.05 -0.04 0.10 -0.04 2.97 3.04 2k3hA16 LEU 506 H 0.07 0.45 0.27 -0.55 8.37 8.60 2k3hA16 LEU 506 HA 0.06 0.15 0.60 -0.75 4.35 4.40 2k3hA16 LEU 506 HB2 0.05 0.06 0.03 -0.04 1.64 1.74 2k3hA16 LEU 506 HB3 0.05 -0.17 0.09 -0.04 1.64 1.57 2k3hA16 LEU 506 HG 0.09 0.06 -0.13 -0.04 1.64 1.62 2k3hA16 LEU 506 HD13 0.09 0.00 -0.24 -0.04 0.93 0.73 2k3hA16 LEU 506 HD23 0.11 0.02 -0.35 -0.04 0.89 0.63 2k3hA16 GLU 507 H 0.02 0.28 0.27 -0.55 8.60 8.62 2k3hA16 GLU 507 HA 0.01 0.10 0.70 -0.75 4.29 4.35 2k3hA16 GLU 507 HB2 0.01 0.10 -0.25 -0.04 2.09 1.91 2k3hA16 GLU 507 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 2k3hA16 GLU 507 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 2k3hA16 GLU 507 HG3 -0.00 -0.00 -0.23 -0.04 2.34 2.06 2k3hA16 ARG 508 H 0.00 0.21 0.11 -0.55 8.46 8.22 2k3hA16 ARG 508 HA -0.03 0.08 0.71 -0.75 4.34 4.34 2k3hA16 ARG 508 HB2 0.00 0.02 0.22 -0.04 1.90 2.10 2k3hA16 ARG 508 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.81 2k3hA16 ARG 508 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 2k3hA16 ARG 508 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.53 2k3hA16 ARG 508 HD2 0.05 0.17 -0.08 -0.04 3.22 3.32 2k3hA16 ARG 508 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 2k3hA16 VAL 509 H -0.04 0.33 0.06 -0.55 8.24 8.05 2k3hA16 VAL 509 HA -0.03 0.02 0.44 -0.75 4.13 3.81 2k3hA16 VAL 509 HB -0.02 0.18 -0.15 -0.04 2.12 2.09 2k3hA16 VAL 509 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2k3hA16 VAL 509 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 2k3hA16 ILE 510 H -0.04 0.17 0.02 -0.55 8.25 7.85 2k3hA16 ILE 510 HA -0.05 0.25 0.64 -0.75 4.18 4.27 2k3hA16 ILE 510 HB -0.05 0.01 0.06 -0.04 1.89 1.88 2k3hA16 ILE 510 HG12 -0.07 0.03 -0.06 -0.04 1.49 1.35 2k3hA16 ILE 510 HG13 -0.07 0.04 -0.26 -0.04 1.21 0.88 2k3hA16 ILE 510 HG23 -0.05 0.01 0.01 -0.04 0.93 0.86 2k3hA16 ILE 510 HD13 -0.06 -0.00 -0.05 -0.04 0.88 0.73