============================================================================= 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 -15.556 13.931 -8.167 -99.200 -91.000 TYR 9 0.840 -22.180 9.978 -22.337 -99.200 -91.000 TYR 38 0.840 -0.421 8.642 -7.229 -99.200 -91.000 HIS 42 0.900 -9.090 0.417 -12.120 -99.200 -91.000 TRP 66 1.040 -3.754 16.452 -8.859 -99.200 -91.000 TRP6 66 1.020 -4.764 15.703 -6.821 -99.200 -91.000 TYR 72 0.840 -10.323 6.112 -19.137 -99.200 -91.000 HIS 73 0.900 -8.409 8.039 -26.018 -99.200 -91.000 PHE 95 1.000 12.979 0.918 -5.191 -99.200 -91.000 HIS 97 0.900 3.847 1.123 2.055 -99.200 -91.000 PHE 100 1.000 -6.278 4.682 -2.052 -99.200 -91.000 PHE 106 1.000 -19.768 10.268 -7.408 -99.200 -91.000 PHE 119 1.000 -20.928 14.453 -10.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3hA14 GLY 384 H 0.04 0.04 0.12 -0.55 8.43 8.08 2k3hA14 GLY 384 HA2 0.05 0.27 0.40 -0.51 4.01 4.22 2k3hA14 GLY 384 HA3 0.05 -0.09 0.26 -0.51 4.01 3.72 2k3hA14 ALA 385 H 0.07 0.41 0.37 -0.55 8.40 8.70 2k3hA14 ALA 385 HA 0.10 0.22 1.04 -0.75 4.34 4.95 2k3hA14 ALA 385 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 2k3hA14 LEU 386 H 0.17 0.69 0.35 -0.55 8.37 9.04 2k3hA14 LEU 386 HA 0.21 0.22 1.01 -0.75 4.35 5.04 2k3hA14 LEU 386 HB2 0.17 0.00 -0.24 -0.04 1.64 1.54 2k3hA14 LEU 386 HB3 0.35 -0.04 -0.03 -0.04 1.64 1.88 2k3hA14 LEU 386 HG 0.35 -0.01 -0.17 -0.04 1.64 1.76 2k3hA14 LEU 386 HD13 0.26 0.03 -0.14 -0.04 0.93 1.04 2k3hA14 LEU 386 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.55 2k3hA14 GLU 387 H 0.25 0.63 0.34 -0.55 8.60 9.27 2k3hA14 GLU 387 HA -0.01 0.42 1.17 -0.75 4.29 5.12 2k3hA14 GLU 387 HB2 0.10 0.07 0.22 -0.04 2.09 2.43 2k3hA14 GLU 387 HB3 0.05 -0.04 0.05 -0.04 1.99 2.00 2k3hA14 GLU 387 HG2 -0.02 0.06 0.01 -0.04 2.34 2.34 2k3hA14 GLU 387 HG3 0.05 -0.03 -0.20 -0.04 2.34 2.12 2k3hA14 PHE 388 H -0.55 0.63 0.37 -0.55 8.34 8.24 2k3hA14 PHE 388 HA 0.07 -0.02 1.07 -0.75 4.62 4.99 2k3hA14 PHE 388 HB2 0.03 0.04 -0.15 -0.04 3.15 3.03 2k3hA14 PHE 388 HB3 0.04 -0.05 -0.08 -0.04 3.06 2.93 2k3hA14 PHE 388 HD2 -0.02 -0.07 -0.39 -0.04 7.28 6.75 2k3hA14 PHE 388 HE2 -0.50 0.04 -0.15 -0.04 7.38 6.73 2k3hA14 PHE 388 HZ -0.17 0.00 -0.13 -0.04 7.32 6.98 2k3hA14 SER 389 H 0.18 1.26 0.42 -0.55 8.46 9.76 2k3hA14 SER 389 HA 0.04 0.17 1.03 -0.75 4.49 4.98 2k3hA14 SER 389 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.88 2k3hA14 SER 389 HB3 0.07 0.06 0.12 -0.04 3.93 4.13 2k3hA14 LEU 390 H 0.15 0.59 0.29 -0.55 8.37 8.85 2k3hA14 LEU 390 HA 0.13 0.20 1.11 -0.75 4.35 5.04 2k3hA14 LEU 390 HB2 0.27 0.02 0.10 -0.04 1.64 1.99 2k3hA14 LEU 390 HB3 0.13 0.01 0.00 -0.04 1.64 1.75 2k3hA14 LEU 390 HG 0.31 -0.03 -0.30 -0.04 1.64 1.58 2k3hA14 LEU 390 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 2k3hA14 LEU 390 HD23 0.14 0.03 -0.20 -0.04 0.89 0.82 2k3hA14 LEU 391 H 0.11 0.89 0.34 -0.55 8.37 9.16 2k3hA14 LEU 391 HA 0.10 0.30 1.00 -0.75 4.35 5.00 2k3hA14 LEU 391 HB2 0.06 0.00 -0.16 -0.04 1.64 1.50 2k3hA14 LEU 391 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 2k3hA14 LEU 391 HG 0.08 -0.10 -0.41 -0.04 1.64 1.17 2k3hA14 LEU 391 HD13 0.04 0.01 -0.28 -0.04 0.93 0.67 2k3hA14 LEU 391 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.73 2k3hA14 TYR 392 H 0.18 0.63 0.19 -0.55 8.29 8.73 2k3hA14 TYR 392 HA 0.05 0.15 0.92 -0.75 4.56 4.92 2k3hA14 TYR 392 HB2 0.05 0.02 -0.16 -0.04 3.06 2.93 2k3hA14 TYR 392 HB3 0.05 0.27 -0.18 -0.04 2.98 3.07 2k3hA14 TYR 392 HD2 0.04 0.13 -0.45 -0.04 7.15 6.84 2k3hA14 TYR 392 HE2 0.03 0.04 -0.20 -0.04 6.85 6.67 2k3hA14 ASP 393 H 0.26 0.66 0.18 -0.55 8.40 8.95 2k3hA14 ASP 393 HA -0.14 -0.04 1.06 -0.75 4.63 4.75 2k3hA14 ASP 393 HB2 0.01 0.09 -0.00 -0.04 2.71 2.77 2k3hA14 ASP 393 HB3 0.07 0.20 0.13 -0.04 2.70 3.06 2k3hA14 GLN 394 H -0.33 0.12 0.20 -0.55 8.47 7.92 2k3hA14 GLN 394 HA -0.00 0.13 0.49 -0.75 4.36 4.22 2k3hA14 GLN 394 HB2 -0.06 0.09 0.02 -0.04 2.15 2.16 2k3hA14 GLN 394 HB3 -0.32 0.03 0.10 -0.04 2.02 1.79 2k3hA14 GLN 394 HG2 -0.15 0.11 0.04 -0.04 2.40 2.36 2k3hA14 GLN 394 HG3 -0.17 -0.19 0.23 -0.04 2.39 2.22 2k3hA14 GLN 394 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.81 2k3hA14 GLN 394 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.58 2k3hA14 ASP 395 H -0.06 0.07 0.01 -0.55 8.40 7.87 2k3hA14 ASP 395 HA -0.01 0.11 0.36 -0.75 4.63 4.34 2k3hA14 ASP 395 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 2k3hA14 ASP 395 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 2k3hA14 ASN 396 H 0.02 -0.02 -0.47 -0.55 8.53 7.52 2k3hA14 ASN 396 HA 0.03 0.23 0.76 -0.75 4.76 5.02 2k3hA14 ASN 396 HB2 0.05 -0.03 -0.05 -0.04 2.88 2.81 2k3hA14 ASN 396 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 2k3hA14 ASN 396 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 2k3hA14 ASN 396 HD22 0.02 0.04 -0.05 -0.04 7.74 7.72 2k3hA14 SER 397 H 0.06 -0.01 -0.47 -0.55 8.46 7.49 2k3hA14 SER 397 HA 0.20 -0.12 0.37 -0.75 4.49 4.19 2k3hA14 SER 397 HB2 0.08 0.07 0.15 -0.04 3.95 4.20 2k3hA14 SER 397 HB3 0.11 -0.01 0.27 -0.04 3.93 4.26 2k3hA14 ASN 398 H 0.14 0.37 -0.12 -0.55 8.53 8.38 2k3hA14 ASN 398 HA 0.13 0.19 0.96 -0.75 4.76 5.28 2k3hA14 ASN 398 HB2 0.09 -0.11 -0.01 -0.04 2.88 2.82 2k3hA14 ASN 398 HB3 0.11 -0.01 -0.16 -0.04 2.79 2.68 2k3hA14 ASN 398 HD21 0.15 -0.01 -0.03 -0.04 7.03 7.09 2k3hA14 ASN 398 HD22 0.16 -0.03 -0.18 -0.04 7.74 7.66 2k3hA14 LEU 399 H 0.12 0.54 0.23 -0.55 8.37 8.72 2k3hA14 LEU 399 HA 0.14 0.11 0.79 -0.75 4.35 4.64 2k3hA14 LEU 399 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2k3hA14 LEU 399 HB3 0.11 0.06 0.23 -0.04 1.64 2.00 2k3hA14 LEU 399 HG 0.13 -0.02 -0.29 -0.04 1.64 1.42 2k3hA14 LEU 399 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 2k3hA14 LEU 399 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2k3hA14 GLN 400 H 0.13 0.65 0.33 -0.55 8.47 9.03 2k3hA14 GLN 400 HA 0.08 0.20 1.00 -0.75 4.36 4.87 2k3hA14 GLN 400 HB2 0.09 0.08 0.15 -0.04 2.15 2.42 2k3hA14 GLN 400 HB3 0.07 0.01 -0.12 -0.04 2.02 1.94 2k3hA14 GLN 400 HG2 0.08 -0.03 -0.26 -0.04 2.40 2.15 2k3hA14 GLN 400 HG3 0.08 0.00 -0.21 -0.04 2.39 2.22 2k3hA14 GLN 400 HE21 0.04 0.02 -0.10 -0.04 6.97 6.88 2k3hA14 GLN 400 HE22 0.05 -0.03 -0.12 -0.04 7.69 7.55 2k3hA14 CYS 401 H 0.06 0.91 0.34 -0.55 8.50 9.26 2k3hA14 CYS 401 HA 0.10 0.15 1.05 -0.75 4.58 5.12 2k3hA14 CYS 401 HB2 0.08 -0.02 -0.11 -0.04 2.97 2.87 2k3hA14 CYS 401 HB3 0.05 0.03 0.11 -0.04 2.97 3.11 2k3hA14 THR 402 H 0.11 1.27 0.39 -0.55 8.28 9.51 2k3hA14 THR 402 HA 0.07 0.38 1.09 -0.75 4.39 5.17 2k3hA14 THR 402 HB 0.08 -0.05 -0.07 -0.04 4.32 4.24 2k3hA14 THR 402 HG23 0.06 -0.00 -0.26 -0.04 1.22 0.97 2k3hA14 ILE 403 H 0.08 0.46 0.18 -0.55 8.25 8.42 2k3hA14 ILE 403 HA 0.22 0.01 0.74 -0.75 4.18 4.40 2k3hA14 ILE 403 HB -0.01 0.01 0.01 -0.04 1.89 1.85 2k3hA14 ILE 403 HG12 -0.17 -0.00 -0.12 -0.04 1.49 1.16 2k3hA14 ILE 403 HG13 0.37 -0.03 -0.34 -0.04 1.21 1.17 2k3hA14 ILE 403 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 2k3hA14 ILE 403 HD13 0.14 0.04 -0.11 -0.04 0.88 0.90 2k3hA14 ILE 404 H 0.23 0.49 0.55 -0.55 8.25 8.97 2k3hA14 ILE 404 HA 0.14 0.05 0.77 -0.75 4.18 4.40 2k3hA14 ILE 404 HB 0.12 0.05 0.19 -0.04 1.89 2.21 2k3hA14 ILE 404 HG12 0.08 0.01 -0.12 -0.04 1.49 1.41 2k3hA14 ILE 404 HG13 0.12 -0.00 -0.03 -0.04 1.21 1.25 2k3hA14 ILE 404 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 2k3hA14 ILE 404 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 2k3hA14 ARG 405 H 0.19 0.40 0.37 -0.55 8.46 8.86 2k3hA14 ARG 405 HA 0.09 0.07 0.84 -0.75 4.34 4.58 2k3hA14 ARG 405 HB2 -0.02 0.20 0.06 -0.04 1.90 2.10 2k3hA14 ARG 405 HB3 0.01 0.01 -0.16 -0.04 1.80 1.62 2k3hA14 ARG 405 HG2 0.07 -0.13 0.01 -0.04 1.67 1.58 2k3hA14 ARG 405 HG3 0.05 0.03 -0.27 -0.04 1.67 1.44 2k3hA14 ARG 405 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.07 2k3hA14 ARG 405 HD3 -0.00 0.07 -0.12 -0.04 3.22 3.13 2k3hA14 ALA 406 H -0.05 0.55 0.28 -0.55 8.40 8.63 2k3hA14 ALA 406 HA 0.16 0.25 1.01 -0.75 4.34 5.01 2k3hA14 ALA 406 HB3 0.16 0.00 -0.00 -0.04 1.41 1.53 2k3hA14 LYS 407 H 0.08 0.64 0.33 -0.55 8.42 8.92 2k3hA14 LYS 407 HA 0.01 0.11 0.96 -0.75 4.32 4.65 2k3hA14 LYS 407 HB2 0.04 -0.01 -0.13 -0.04 1.87 1.74 2k3hA14 LYS 407 HB3 0.04 -0.06 0.14 -0.04 1.79 1.87 2k3hA14 LYS 407 HG2 0.02 0.04 -0.10 -0.04 1.46 1.37 2k3hA14 LYS 407 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2k3hA14 LYS 407 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 2k3hA14 LYS 407 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 2k3hA14 LYS 407 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2k3hA14 LYS 407 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k3hA14 GLY 408 H -0.00 0.11 0.15 -0.55 8.43 8.14 2k3hA14 GLY 408 HA2 0.00 -0.01 0.46 -0.51 4.01 3.95 2k3hA14 GLY 408 HA3 0.01 0.06 0.44 -0.51 4.01 4.02 2k3hA14 LEU 409 H -0.00 0.27 0.20 -0.55 8.37 8.29 2k3hA14 LEU 409 HA 0.02 0.06 0.40 -0.75 4.35 4.07 2k3hA14 LEU 409 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 2k3hA14 LEU 409 HB3 -0.00 0.04 -0.10 -0.04 1.64 1.54 2k3hA14 LEU 409 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 2k3hA14 LEU 409 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.62 2k3hA14 LEU 409 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 2k3hA14 LYS 410 H 0.01 0.07 0.09 -0.55 8.42 8.05 2k3hA14 LYS 410 HA 0.02 0.20 0.83 -0.75 4.32 4.61 2k3hA14 LYS 410 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 2k3hA14 LYS 410 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 2k3hA14 LYS 410 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2k3hA14 LYS 410 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.26 2k3hA14 LYS 410 HD2 0.05 -0.03 0.05 -0.04 1.69 1.71 2k3hA14 LYS 410 HD3 0.05 0.04 0.15 -0.04 1.68 1.88 2k3hA14 LYS 410 HE2 0.05 0.03 0.08 -0.04 2.99 3.11 2k3hA14 LYS 410 HE3 0.04 -0.07 0.05 -0.04 2.99 2.97 2k3hA14 PRO 411 HA 0.01 -0.03 0.27 -0.51 4.44 4.18 2k3hA14 PRO 411 HB2 0.02 0.03 0.06 -0.04 2.28 2.34 2k3hA14 PRO 411 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2k3hA14 PRO 411 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2k3hA14 PRO 411 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2k3hA14 PRO 411 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 2k3hA14 PRO 411 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2k3hA14 MET 412 H 0.01 0.08 0.06 -0.55 8.47 8.08 2k3hA14 MET 412 HA 0.00 0.19 0.82 -0.75 4.52 4.78 2k3hA14 MET 412 HB2 0.01 0.21 0.33 -0.04 2.15 2.65 2k3hA14 MET 412 HB3 0.01 -0.11 0.11 -0.04 2.03 2.00 2k3hA14 MET 412 HG2 0.00 0.34 -0.09 -0.04 2.63 2.84 2k3hA14 MET 412 HG3 0.00 -0.18 -0.00 -0.04 2.56 2.34 2k3hA14 MET 412 HE3 -0.01 0.05 -0.25 -0.04 2.10 1.85 2k3hA14 ASP 413 H 0.01 0.51 0.21 -0.55 8.40 8.58 2k3hA14 ASP 413 HA 0.02 0.18 0.79 -0.75 4.63 4.87 2k3hA14 ASP 413 HB2 0.02 -0.13 0.13 -0.04 2.71 2.68 2k3hA14 ASP 413 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 2k3hA14 SER 414 H 0.02 0.23 0.15 -0.55 8.46 8.32 2k3hA14 SER 414 HA 0.02 0.12 0.29 -0.75 4.49 4.17 2k3hA14 SER 414 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 2k3hA14 SER 414 HB3 0.02 0.06 0.08 -0.04 3.93 4.05 2k3hA14 ASN 415 H 0.02 -0.10 -0.73 -0.55 8.53 7.17 2k3hA14 ASN 415 HA 0.01 0.12 0.41 -0.75 4.76 4.55 2k3hA14 ASN 415 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2k3hA14 ASN 415 HB3 0.01 -0.12 -0.00 -0.04 2.79 2.64 2k3hA14 ASN 415 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2k3hA14 ASN 415 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.66 2k3hA14 GLY 416 H 0.01 0.90 -0.13 -0.55 8.43 8.67 2k3hA14 GLY 416 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2k3hA14 GLY 416 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 2k3hA14 LEU 417 H 0.01 -0.09 -0.09 -0.55 8.37 7.66 2k3hA14 LEU 417 HA 0.00 0.24 0.72 -0.75 4.35 4.57 2k3hA14 LEU 417 HB2 0.01 -0.06 0.00 -0.04 1.64 1.55 2k3hA14 LEU 417 HB3 0.01 -0.05 0.16 -0.04 1.64 1.72 2k3hA14 LEU 417 HG 0.01 -0.05 -0.17 -0.04 1.64 1.38 2k3hA14 LEU 417 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2k3hA14 LEU 417 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 2k3hA14 ALA 418 H 0.01 0.16 0.26 -0.55 8.40 8.27 2k3hA14 ALA 418 HA 0.01 0.03 0.61 -0.75 4.34 4.23 2k3hA14 ALA 418 HB3 -0.00 0.12 -0.03 -0.04 1.41 1.45 2k3hA14 ASP 419 H 0.03 0.17 0.03 -0.55 8.40 8.08 2k3hA14 ASP 419 HA 0.05 0.25 0.93 -0.75 4.63 5.11 2k3hA14 ASP 419 HB2 0.08 0.23 0.35 -0.04 2.71 3.33 2k3hA14 ASP 419 HB3 0.07 0.13 0.16 -0.04 2.70 3.03 2k3hA14 PRO 420 HA 0.05 0.12 0.71 -0.51 4.44 4.80 2k3hA14 PRO 420 HB2 0.38 0.04 -0.11 -0.04 2.28 2.56 2k3hA14 PRO 420 HB3 0.07 -0.00 -0.06 -0.04 2.02 1.99 2k3hA14 PRO 420 HG2 -0.04 -0.01 -0.07 -0.04 2.03 1.87 2k3hA14 PRO 420 HG3 -0.04 -0.00 -0.18 -0.04 2.03 1.76 2k3hA14 PRO 420 HD2 0.04 0.21 -0.04 -0.04 3.68 3.85 2k3hA14 PRO 420 HD3 0.01 0.05 -0.34 -0.04 3.65 3.32 2k3hA14 TYR 421 H -0.20 0.72 0.44 -0.55 8.29 8.70 2k3hA14 TYR 421 HA 0.28 0.17 0.76 -0.75 4.56 5.01 2k3hA14 TYR 421 HB2 -0.03 0.11 -0.06 -0.04 3.06 3.03 2k3hA14 TYR 421 HB3 0.07 -0.03 -0.19 -0.04 2.98 2.80 2k3hA14 TYR 421 HD2 -0.09 0.03 -0.33 -0.04 7.15 6.72 2k3hA14 TYR 421 HE2 -0.09 -0.00 -0.40 -0.04 6.85 6.31 2k3hA14 VAL 422 H -0.34 0.26 0.13 -0.55 8.24 7.75 2k3hA14 VAL 422 HA -0.48 0.23 1.07 -0.75 4.13 4.20 2k3hA14 VAL 422 HB -0.86 -0.04 0.06 -0.04 2.12 1.23 2k3hA14 VAL 422 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 2k3hA14 VAL 422 HG23 -1.91 -0.01 -0.25 -0.04 0.95 -1.26 2k3hA14 LYS 423 H -0.19 0.65 0.31 -0.55 8.42 8.63 2k3hA14 LYS 423 HA -0.06 0.15 1.00 -0.75 4.32 4.66 2k3hA14 LYS 423 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 2k3hA14 LYS 423 HB3 0.01 0.01 -0.08 -0.04 1.79 1.69 2k3hA14 LYS 423 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 2k3hA14 LYS 423 HG3 0.13 0.03 -0.25 -0.04 1.46 1.34 2k3hA14 LYS 423 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.53 2k3hA14 LYS 423 HD3 0.15 -0.03 -0.12 -0.04 1.68 1.64 2k3hA14 LYS 423 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.78 2k3hA14 LYS 423 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.82 2k3hA14 LEU 424 H -0.04 0.66 0.33 -0.55 8.37 8.77 2k3hA14 LEU 424 HA 0.00 0.18 0.96 -0.75 4.35 4.74 2k3hA14 LEU 424 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 2k3hA14 LEU 424 HB3 0.19 -0.01 -0.03 -0.04 1.64 1.76 2k3hA14 LEU 424 HG 0.01 0.09 -0.03 -0.04 1.64 1.68 2k3hA14 LEU 424 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.62 2k3hA14 LEU 424 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.80 2k3hA14 HIS 425 H 0.10 0.64 0.37 -0.55 8.41 8.98 2k3hA14 HIS 425 HA 0.02 0.26 1.01 -0.75 4.63 5.17 2k3hA14 HIS 425 HB2 0.01 -0.01 -0.17 -0.04 3.26 3.05 2k3hA14 HIS 425 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 2k3hA14 HIS 425 HD2 -0.03 0.07 0.01 -0.04 6.97 6.98 2k3hA14 HIS 425 HE1 -0.00 -0.03 -0.08 -0.04 7.75 7.60 2k3hA14 LEU 426 H 0.19 0.57 0.23 -0.55 8.37 8.82 2k3hA14 LEU 426 HA -0.09 0.23 0.98 -0.75 4.35 4.72 2k3hA14 LEU 426 HB2 -0.30 0.07 0.15 -0.04 1.64 1.51 2k3hA14 LEU 426 HB3 -0.20 -0.01 -0.09 -0.04 1.64 1.29 2k3hA14 LEU 426 HG -0.18 -0.01 -0.11 -0.04 1.64 1.30 2k3hA14 LEU 426 HD13 -0.04 0.04 -0.34 -0.04 0.93 0.55 2k3hA14 LEU 426 HD23 -0.76 -0.00 -0.10 -0.04 0.89 -0.02 2k3hA14 LEU 427 H -0.12 0.58 0.34 -0.55 8.37 8.62 2k3hA14 LEU 427 HA -0.12 0.02 0.72 -0.75 4.35 4.22 2k3hA14 LEU 427 HB2 -0.17 0.03 0.02 -0.04 1.64 1.49 2k3hA14 LEU 427 HB3 -0.16 -0.02 0.06 -0.04 1.64 1.48 2k3hA14 LEU 427 HG -0.47 0.19 -0.55 -0.04 1.64 0.77 2k3hA14 LEU 427 HD13 -0.48 0.00 -0.30 -0.04 0.93 0.11 2k3hA14 LEU 427 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.38 2k3hA14 PRO 428 HA -0.08 0.04 0.42 -0.51 4.44 4.30 2k3hA14 PRO 428 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2k3hA14 PRO 428 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 2k3hA14 PRO 428 HG2 -0.04 0.06 0.10 -0.04 2.03 2.10 2k3hA14 PRO 428 HG3 -0.05 0.02 0.08 -0.04 2.03 2.03 2k3hA14 PRO 428 HD2 -0.06 0.07 0.22 -0.04 3.68 3.88 2k3hA14 PRO 428 HD3 -0.06 0.20 0.56 -0.04 3.65 4.30 2k3hA14 GLY 429 H -0.05 0.25 0.24 -0.55 8.43 8.32 2k3hA14 GLY 429 HA2 -0.04 0.08 0.50 -0.51 4.01 4.04 2k3hA14 GLY 429 HA3 -0.04 0.15 0.29 -0.51 4.01 3.90 2k3hA14 ALA 430 H -0.02 0.17 0.16 -0.55 8.40 8.17 2k3hA14 ALA 430 HA 0.01 0.13 0.68 -0.75 4.34 4.41 2k3hA14 ALA 430 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2k3hA14 SER 431 H 0.03 0.23 0.20 -0.55 8.46 8.38 2k3hA14 SER 431 HA 0.05 0.08 0.24 -0.75 4.49 4.10 2k3hA14 SER 431 HB2 0.02 0.03 -0.01 -0.04 3.95 3.94 2k3hA14 SER 431 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 2k3hA14 LYS 432 H 0.01 -0.15 -1.33 -0.55 8.42 6.40 2k3hA14 LYS 432 HA 0.01 0.04 0.31 -0.75 4.32 3.93 2k3hA14 LYS 432 HB2 0.01 -0.04 0.13 -0.04 1.87 1.92 2k3hA14 LYS 432 HB3 0.01 0.06 0.00 -0.04 1.79 1.83 2k3hA14 LYS 432 HG2 0.01 -0.11 0.00 -0.04 1.46 1.32 2k3hA14 LYS 432 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 2k3hA14 LYS 432 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 2k3hA14 LYS 432 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 2k3hA14 LYS 432 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2k3hA14 LYS 432 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2k3hA14 SER 433 H 0.02 0.08 -0.01 -0.55 8.46 8.00 2k3hA14 SER 433 HA 0.02 0.23 0.60 -0.75 4.49 4.59 2k3hA14 SER 433 HB2 0.04 0.02 0.21 -0.04 3.95 4.18 2k3hA14 SER 433 HB3 0.02 0.12 -0.03 -0.04 3.93 4.00 2k3hA14 ASN 434 H 0.03 0.19 -0.01 -0.55 8.53 8.19 2k3hA14 ASN 434 HA -0.02 0.09 0.41 -0.75 4.76 4.49 2k3hA14 ASN 434 HB2 -0.09 0.00 0.17 -0.04 2.88 2.92 2k3hA14 ASN 434 HB3 -0.03 -0.03 0.09 -0.04 2.79 2.78 2k3hA14 ASN 434 HD21 0.04 -0.07 -0.99 -0.04 7.03 5.97 2k3hA14 ASN 434 HD22 0.15 -0.04 -0.65 -0.04 7.74 7.15 2k3hA14 LYS 435 H 0.08 0.15 -1.28 -0.55 8.42 6.81 2k3hA14 LYS 435 HA 0.08 0.33 0.98 -0.75 4.32 4.97 2k3hA14 LYS 435 HB2 -0.13 -0.00 -0.12 -0.04 1.87 1.57 2k3hA14 LYS 435 HB3 -0.41 -0.01 -0.06 -0.04 1.79 1.27 2k3hA14 LYS 435 HG2 -0.10 -0.13 -0.27 -0.04 1.46 0.92 2k3hA14 LYS 435 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 2k3hA14 LYS 435 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 2k3hA14 LYS 435 HD3 -0.21 -0.04 -0.08 -0.04 1.68 1.31 2k3hA14 LYS 435 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.83 2k3hA14 LYS 435 HE3 -0.05 -0.08 0.04 -0.04 2.99 2.85 2k3hA14 LEU 436 H 0.06 0.47 0.24 -0.55 8.37 8.59 2k3hA14 LEU 436 HA -0.09 0.17 0.96 -0.75 4.35 4.65 2k3hA14 LEU 436 HB2 -0.26 -0.06 0.05 -0.04 1.64 1.33 2k3hA14 LEU 436 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.40 2k3hA14 LEU 436 HG -0.28 0.09 -0.30 -0.04 1.64 1.11 2k3hA14 LEU 436 HD13 -1.13 -0.03 -0.07 -0.04 0.93 -0.34 2k3hA14 LEU 436 HD23 -0.16 -0.01 0.09 -0.04 0.89 0.77 2k3hA14 ARG 437 H -0.08 0.19 0.18 -0.55 8.46 8.19 2k3hA14 ARG 437 HA -0.08 0.10 1.00 -0.75 4.34 4.61 2k3hA14 ARG 437 HB2 -0.09 0.00 0.09 -0.04 1.90 1.86 2k3hA14 ARG 437 HB3 -0.13 0.07 0.08 -0.04 1.80 1.78 2k3hA14 ARG 437 HG2 -0.08 -0.01 -0.20 -0.04 1.67 1.34 2k3hA14 ARG 437 HG3 -0.08 0.00 0.02 -0.04 1.67 1.58 2k3hA14 ARG 437 HD2 -0.15 0.01 -0.05 -0.04 3.22 3.00 2k3hA14 ARG 437 HD3 -0.08 0.00 -0.05 -0.04 3.22 3.04 2k3hA14 THR 438 H -0.10 0.72 0.41 -0.55 8.28 8.77 2k3hA14 THR 438 HA -0.08 0.07 0.60 -0.75 4.39 4.23 2k3hA14 THR 438 HB -0.37 -0.07 0.13 -0.04 4.32 3.98 2k3hA14 THR 438 HG23 -0.19 -0.07 0.06 -0.04 1.22 0.98 2k3hA14 LYS 439 H 0.03 0.05 0.16 -0.55 8.42 8.11 2k3hA14 LYS 439 HA 0.05 0.09 0.47 -0.75 4.32 4.18 2k3hA14 LYS 439 HB2 0.25 0.01 0.02 -0.04 1.87 2.10 2k3hA14 LYS 439 HB3 0.11 0.04 0.08 -0.04 1.79 1.98 2k3hA14 LYS 439 HG2 0.08 -0.08 0.14 -0.04 1.46 1.56 2k3hA14 LYS 439 HG3 0.09 0.06 0.06 -0.04 1.46 1.62 2k3hA14 LYS 439 HD2 0.03 0.03 0.02 -0.04 1.69 1.74 2k3hA14 LYS 439 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 2k3hA14 LYS 439 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2k3hA14 LYS 439 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2k3hA14 THR 440 H 0.09 0.13 0.17 -0.55 8.28 8.13 2k3hA14 THR 440 HA 0.35 0.19 0.94 -0.75 4.39 5.11 2k3hA14 THR 440 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 2k3hA14 THR 440 HG23 0.16 0.02 -0.27 -0.04 1.22 1.09 2k3hA14 LEU 441 H 0.32 0.57 0.25 -0.55 8.37 8.96 2k3hA14 LEU 441 HA 0.05 0.09 0.73 -0.75 4.35 4.47 2k3hA14 LEU 441 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 2k3hA14 LEU 441 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 2k3hA14 LEU 441 HG -0.04 0.03 -0.01 -0.04 1.64 1.58 2k3hA14 LEU 441 HD13 0.18 0.01 -0.31 -0.04 0.93 0.78 2k3hA14 LEU 441 HD23 -0.40 0.01 -0.07 -0.04 0.89 0.39 2k3hA14 ARG 442 H 0.01 0.15 0.18 -0.55 8.46 8.25 2k3hA14 ARG 442 HA 0.03 0.13 0.99 -0.75 4.34 4.74 2k3hA14 ARG 442 HB2 0.02 -0.05 0.07 -0.04 1.90 1.89 2k3hA14 ARG 442 HB3 0.03 0.04 -0.04 -0.04 1.80 1.79 2k3hA14 ARG 442 HG2 0.01 -0.04 0.14 -0.04 1.67 1.74 2k3hA14 ARG 442 HG3 0.00 0.04 -0.15 -0.04 1.67 1.52 2k3hA14 ARG 442 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2k3hA14 ARG 442 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2k3hA14 ASN 443 H 0.01 0.05 0.18 -0.55 8.53 8.22 2k3hA14 ASN 443 HA -0.00 -0.22 0.54 -0.75 4.76 4.32 2k3hA14 ASN 443 HB2 -0.01 0.11 0.10 -0.04 2.88 3.04 2k3hA14 ASN 443 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.87 2k3hA14 ASN 443 HD21 0.01 -0.10 0.13 -0.04 7.03 7.03 2k3hA14 ASN 443 HD22 0.01 0.01 0.02 -0.04 7.74 7.75 2k3hA14 THR 444 H -0.02 0.30 0.16 -0.55 8.28 8.17 2k3hA14 THR 444 HA -0.04 0.15 0.58 -0.75 4.39 4.32 2k3hA14 THR 444 HB -0.08 0.23 -0.17 -0.04 4.32 4.27 2k3hA14 THR 444 HG23 -0.07 -0.00 -0.40 -0.04 1.22 0.70 2k3hA14 ARG 445 H -0.06 -0.13 0.12 -0.55 8.46 7.84 2k3hA14 ARG 445 HA -0.03 0.15 0.62 -0.75 4.34 4.33 2k3hA14 ARG 445 HB2 -0.03 0.00 -0.05 -0.04 1.90 1.79 2k3hA14 ARG 445 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 2k3hA14 ARG 445 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.66 2k3hA14 ARG 445 HG3 -0.02 -0.02 -0.60 -0.04 1.67 0.99 2k3hA14 ARG 445 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2k3hA14 ARG 445 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 2k3hA14 ASN 446 H -0.08 -0.23 0.03 -0.55 8.53 7.71 2k3hA14 ASN 446 HA -0.08 0.19 0.66 -0.75 4.76 4.77 2k3hA14 ASN 446 HB2 -0.04 -0.04 -0.15 -0.04 2.88 2.61 2k3hA14 ASN 446 HB3 -0.06 0.00 0.21 -0.04 2.79 2.90 2k3hA14 ASN 446 HD21 -0.03 0.01 0.02 -0.04 7.03 6.98 2k3hA14 ASN 446 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.61 2k3hA14 PRO 447 HA -0.33 0.12 0.56 -0.51 4.44 4.28 2k3hA14 PRO 447 HB2 -1.28 0.06 -0.15 -0.04 2.28 0.87 2k3hA14 PRO 447 HB3 -0.44 0.04 -0.06 -0.04 2.02 1.52 2k3hA14 PRO 447 HG2 -0.95 -0.03 -0.04 -0.04 2.03 0.97 2k3hA14 PRO 447 HG3 -0.38 0.06 -0.13 -0.04 2.03 1.55 2k3hA14 PRO 447 HD2 -0.19 0.16 0.00 -0.04 3.68 3.61 2k3hA14 PRO 447 HD3 -0.16 0.06 -0.30 -0.04 3.65 3.20 2k3hA14 VAL 448 H -0.37 0.22 0.12 -0.55 8.24 7.65 2k3hA14 VAL 448 HA -0.17 0.13 1.09 -0.75 4.13 4.42 2k3hA14 VAL 448 HB -0.11 -0.01 0.17 -0.04 2.12 2.14 2k3hA14 VAL 448 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.86 2k3hA14 VAL 448 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.70 2k3hA14 TRP 449 H 0.11 0.21 0.07 -0.55 7.97 7.82 2k3hA14 TRP 449 HA 0.02 0.10 0.57 -0.75 4.62 4.55 2k3hA14 TRP 449 HB2 0.03 -0.01 -0.03 -0.04 3.23 3.18 2k3hA14 TRP 449 HB3 0.02 -0.07 -0.00 -0.04 3.23 3.14 2k3hA14 TRP 449 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.17 2k3hA14 TRP 449 HE1 0.04 0.17 0.05 -0.04 10.20 10.41 2k3hA14 TRP 449 HE3 0.02 -0.02 -0.25 -0.04 7.59 7.30 2k3hA14 TRP 449 HZ2 -0.03 0.01 -0.66 -0.04 7.44 6.71 2k3hA14 TRP 449 HZ3 -0.01 -0.00 -0.18 -0.04 7.13 6.90 2k3hA14 TRP 449 HH2 -0.07 0.01 -0.19 -0.04 7.19 6.89 2k3hA14 ASN 450 H 0.25 0.26 0.31 -0.55 8.53 8.81 2k3hA14 ASN 450 HA 0.12 -0.01 0.34 -0.75 4.76 4.46 2k3hA14 ASN 450 HB2 0.07 -0.03 -0.06 -0.04 2.88 2.81 2k3hA14 ASN 450 HB3 0.07 0.14 -0.12 -0.04 2.79 2.84 2k3hA14 ASN 450 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 2k3hA14 ASN 450 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 2k3hA14 GLU 451 H 0.18 0.23 -0.18 -0.55 8.60 8.29 2k3hA14 GLU 451 HA 0.08 0.17 0.82 -0.75 4.29 4.61 2k3hA14 GLU 451 HB2 0.16 0.12 -0.03 -0.04 2.09 2.29 2k3hA14 GLU 451 HB3 0.07 -0.11 0.05 -0.04 1.99 1.96 2k3hA14 GLU 451 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 2k3hA14 GLU 451 HG3 0.02 0.04 -0.23 -0.04 2.34 2.13 2k3hA14 THR 452 H 0.04 0.20 0.12 -0.55 8.28 8.09 2k3hA14 THR 452 HA 0.04 0.22 0.87 -0.75 4.39 4.76 2k3hA14 THR 452 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 2k3hA14 THR 452 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2k3hA14 LEU 453 H 0.01 0.79 0.34 -0.55 8.37 8.97 2k3hA14 LEU 453 HA -0.06 0.11 0.77 -0.75 4.35 4.42 2k3hA14 LEU 453 HB2 -0.04 0.01 0.15 -0.04 1.64 1.72 2k3hA14 LEU 453 HB3 -0.14 0.02 -0.04 -0.04 1.64 1.43 2k3hA14 LEU 453 HG -0.05 -0.06 -0.23 -0.04 1.64 1.25 2k3hA14 LEU 453 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.62 2k3hA14 LEU 453 HD23 -0.10 0.04 -0.15 -0.04 0.89 0.64 2k3hA14 GLN 454 H -0.08 0.21 0.19 -0.55 8.47 8.25 2k3hA14 GLN 454 HA 0.02 0.21 1.01 -0.75 4.36 4.84 2k3hA14 GLN 454 HB2 0.04 0.01 -0.11 -0.04 2.15 2.06 2k3hA14 GLN 454 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 2k3hA14 GLN 454 HG2 0.23 -0.06 -0.41 -0.04 2.40 2.12 2k3hA14 GLN 454 HG3 0.10 0.00 -0.20 -0.04 2.39 2.25 2k3hA14 GLN 454 HE21 0.08 0.01 -0.06 -0.04 6.97 6.96 2k3hA14 GLN 454 HE22 0.04 0.00 -0.07 -0.04 7.69 7.63 2k3hA14 TYR 455 H 0.10 0.70 0.22 -0.55 8.29 8.77 2k3hA14 TYR 455 HA -0.25 0.19 0.90 -0.75 4.56 4.65 2k3hA14 TYR 455 HB2 -0.04 0.09 0.15 -0.04 3.06 3.21 2k3hA14 TYR 455 HB3 -0.07 -0.07 0.02 -0.04 2.98 2.82 2k3hA14 TYR 455 HD2 -0.11 0.00 -0.11 -0.04 7.15 6.90 2k3hA14 TYR 455 HE2 -0.06 0.11 -0.10 -0.04 6.85 6.76 2k3hA14 HIS 456 H -0.90 0.26 0.07 -0.55 8.41 7.30 2k3hA14 HIS 456 HA 0.08 0.11 0.88 -0.75 4.63 4.94 2k3hA14 HIS 456 HB2 0.04 0.05 0.00 -0.04 3.26 3.31 2k3hA14 HIS 456 HB3 0.04 0.00 0.02 -0.04 3.20 3.22 2k3hA14 HIS 456 HD2 0.03 0.01 0.04 -0.04 6.97 7.01 2k3hA14 HIS 456 HE1 -0.04 0.04 0.05 -0.04 7.75 7.75 2k3hA14 GLY 457 H 0.12 0.28 0.31 -0.55 8.43 8.59 2k3hA14 GLY 457 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 2k3hA14 GLY 457 HA3 0.07 0.17 0.86 -0.51 4.01 4.60 2k3hA14 ILE 458 H 0.06 0.06 0.21 -0.55 8.25 8.04 2k3hA14 ILE 458 HA -0.02 0.06 0.63 -0.75 4.18 4.11 2k3hA14 ILE 458 HB 0.03 0.09 0.02 -0.04 1.89 1.99 2k3hA14 ILE 458 HG12 0.04 0.09 -0.16 -0.04 1.49 1.42 2k3hA14 ILE 458 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.10 2k3hA14 ILE 458 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2k3hA14 ILE 458 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.50 2k3hA14 THR 459 H -0.02 0.11 0.21 -0.55 8.28 8.04 2k3hA14 THR 459 HA 0.06 0.30 0.91 -0.75 4.39 4.90 2k3hA14 THR 459 HB 0.03 -0.00 0.12 -0.04 4.32 4.42 2k3hA14 THR 459 HG23 0.02 0.09 -0.15 -0.04 1.22 1.14 2k3hA14 GLU 460 H 0.08 0.27 0.15 -0.55 8.60 8.55 2k3hA14 GLU 460 HA 0.13 0.08 0.32 -0.75 4.29 4.07 2k3hA14 GLU 460 HB2 0.12 0.03 0.15 -0.04 2.09 2.35 2k3hA14 GLU 460 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 2k3hA14 GLU 460 HG2 0.08 0.04 -0.08 -0.04 2.34 2.34 2k3hA14 GLU 460 HG3 0.21 -0.00 0.06 -0.04 2.34 2.56 2k3hA14 GLU 461 H 0.02 0.04 -0.43 -0.55 8.60 7.69 2k3hA14 GLU 461 HA 0.00 0.15 0.37 -0.75 4.29 4.06 2k3hA14 GLU 461 HB2 0.01 -0.00 0.04 -0.04 2.09 2.09 2k3hA14 GLU 461 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2k3hA14 GLU 461 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 2k3hA14 GLU 461 HG3 -0.01 0.03 -0.13 -0.04 2.34 2.20 2k3hA14 ASP 462 H -0.03 0.21 -0.17 -0.55 8.40 7.87 2k3hA14 ASP 462 HA -0.05 0.12 0.42 -0.75 4.63 4.37 2k3hA14 ASP 462 HB2 -0.06 -0.08 0.24 -0.04 2.71 2.77 2k3hA14 ASP 462 HB3 -0.08 0.04 0.01 -0.04 2.70 2.62 2k3hA14 MET 463 H -0.11 0.41 -0.22 -0.55 8.47 8.01 2k3hA14 MET 463 HA -0.17 0.02 0.36 -0.75 4.52 3.98 2k3hA14 MET 463 HB2 -0.27 0.08 0.01 -0.04 2.15 1.93 2k3hA14 MET 463 HB3 -0.41 0.15 -0.12 -0.04 2.03 1.60 2k3hA14 MET 463 HG2 -0.30 -0.05 -0.18 -0.04 2.63 2.06 2k3hA14 MET 463 HG3 -1.16 -0.04 -0.21 -0.04 2.56 1.11 2k3hA14 MET 463 HE3 -0.62 0.02 -0.13 -0.04 2.10 1.32 2k3hA14 GLN 464 H -0.05 0.34 -0.34 -0.55 8.47 7.87 2k3hA14 GLN 464 HA -0.02 0.07 0.57 -0.75 4.36 4.24 2k3hA14 GLN 464 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 2k3hA14 GLN 464 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2k3hA14 GLN 464 HG2 0.00 0.00 0.19 -0.04 2.40 2.55 2k3hA14 GLN 464 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 2k3hA14 GLN 464 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 2k3hA14 GLN 464 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2k3hA14 ARG 465 H -0.05 0.03 -0.91 -0.55 8.46 6.97 2k3hA14 ARG 465 HA -0.03 0.09 0.73 -0.75 4.34 4.38 2k3hA14 ARG 465 HB2 -0.03 0.05 -0.14 -0.04 1.90 1.75 2k3hA14 ARG 465 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 2k3hA14 ARG 465 HG2 -0.04 -0.00 -0.15 -0.04 1.67 1.44 2k3hA14 ARG 465 HG3 -0.03 -0.02 0.11 -0.04 1.67 1.70 2k3hA14 ARG 465 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2k3hA14 ARG 465 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2k3hA14 LYS 466 H -0.07 0.49 0.18 -0.55 8.42 8.47 2k3hA14 LYS 466 HA -0.07 0.22 0.72 -0.75 4.32 4.45 2k3hA14 LYS 466 HB2 -0.10 0.10 0.08 -0.04 1.87 1.91 2k3hA14 LYS 466 HB3 -0.10 -0.10 -0.04 -0.04 1.79 1.51 2k3hA14 LYS 466 HG2 -0.08 0.16 -0.22 -0.04 1.46 1.28 2k3hA14 LYS 466 HG3 -0.07 -0.07 -0.06 -0.04 1.46 1.22 2k3hA14 LYS 466 HD2 -0.09 -0.12 -0.00 -0.04 1.69 1.43 2k3hA14 LYS 466 HD3 -0.13 -0.07 -0.12 -0.04 1.68 1.31 2k3hA14 LYS 466 HE2 -0.09 -0.12 0.00 -0.04 2.99 2.74 2k3hA14 LYS 466 HE3 -0.09 0.02 -0.09 -0.04 2.99 2.79 2k3hA14 THR 467 H -0.08 0.63 0.33 -0.55 8.28 8.61 2k3hA14 THR 467 HA -0.04 -0.13 1.16 -0.75 4.39 4.63 2k3hA14 THR 467 HB -0.07 0.03 0.16 -0.04 4.32 4.40 2k3hA14 THR 467 HG23 -0.05 -0.04 -0.32 -0.04 1.22 0.78 2k3hA14 LEU 468 H -0.01 0.45 0.33 -0.55 8.37 8.61 2k3hA14 LEU 468 HA -0.04 0.09 0.68 -0.75 4.35 4.32 2k3hA14 LEU 468 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 2k3hA14 LEU 468 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 2k3hA14 LEU 468 HG -0.02 0.07 -0.27 -0.04 1.64 1.37 2k3hA14 LEU 468 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 2k3hA14 LEU 468 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 2k3hA14 ARG 469 H -0.02 0.49 0.36 -0.55 8.46 8.74 2k3hA14 ARG 469 HA -0.01 0.22 1.01 -0.75 4.34 4.80 2k3hA14 ARG 469 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 2k3hA14 ARG 469 HB3 -0.03 0.23 0.26 -0.04 1.80 2.22 2k3hA14 ARG 469 HG2 0.04 -0.12 -0.25 -0.04 1.67 1.30 2k3hA14 ARG 469 HG3 0.00 0.16 -0.00 -0.04 1.67 1.79 2k3hA14 ARG 469 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.06 2k3hA14 ARG 469 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 2k3hA14 ILE 470 H -0.08 0.37 0.15 -0.55 8.25 8.14 2k3hA14 ILE 470 HA -0.11 0.19 0.94 -0.75 4.18 4.45 2k3hA14 ILE 470 HB -0.32 -0.04 0.12 -0.04 1.89 1.61 2k3hA14 ILE 470 HG12 -0.23 0.04 -0.35 -0.04 1.49 0.91 2k3hA14 ILE 470 HG13 -0.32 0.01 -0.24 -0.04 1.21 0.62 2k3hA14 ILE 470 HG23 -0.26 0.01 -0.17 -0.04 0.93 0.47 2k3hA14 ILE 470 HD13 -1.07 0.00 -0.18 -0.04 0.88 -0.41 2k3hA14 SER 471 H -0.05 0.68 0.30 -0.55 8.46 8.84 2k3hA14 SER 471 HA 0.05 0.07 0.89 -0.75 4.49 4.74 2k3hA14 SER 471 HB2 0.04 -0.02 -0.06 -0.04 3.95 3.87 2k3hA14 SER 471 HB3 0.19 -0.02 0.01 -0.04 3.93 4.06 2k3hA14 VAL 472 H -0.18 0.63 0.38 -0.55 8.24 8.53 2k3hA14 VAL 472 HA -0.44 0.18 1.05 -0.75 4.13 4.17 2k3hA14 VAL 472 HB -0.15 -0.09 0.31 -0.04 2.12 2.15 2k3hA14 VAL 472 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 2k3hA14 VAL 472 HG23 -0.13 0.02 -0.09 -0.04 0.95 0.72 2k3hA14 CYS 473 H -0.89 0.46 0.31 -0.55 8.50 7.84 2k3hA14 CYS 473 HA -0.72 0.00 1.07 -0.75 4.58 4.17 2k3hA14 CYS 473 HB2 -0.67 0.01 -0.04 -0.04 2.97 2.23 2k3hA14 CYS 473 HB3 -0.39 0.08 -0.02 -0.04 2.97 2.60 2k3hA14 ASP 474 H -0.28 0.54 0.35 -0.55 8.40 8.47 2k3hA14 ASP 474 HA -0.09 0.20 1.09 -0.75 4.63 5.08 2k3hA14 ASP 474 HB2 -0.07 -0.03 -0.10 -0.04 2.71 2.46 2k3hA14 ASP 474 HB3 -0.08 0.04 0.08 -0.04 2.70 2.71 2k3hA14 GLU 475 H 0.20 0.57 0.31 -0.55 8.60 9.14 2k3hA14 GLU 475 HA 0.10 0.10 0.94 -0.75 4.29 4.68 2k3hA14 GLU 475 HB2 0.13 -0.03 -0.05 -0.04 2.09 2.10 2k3hA14 GLU 475 HB3 0.13 0.03 0.10 -0.04 1.99 2.21 2k3hA14 GLU 475 HG2 0.04 0.14 -0.20 -0.04 2.34 2.28 2k3hA14 GLU 475 HG3 0.03 -0.05 0.02 -0.04 2.34 2.31 2k3hA14 ASP 476 H 0.03 0.20 0.12 -0.55 8.40 8.21 2k3hA14 ASP 476 HA 0.04 0.15 0.86 -0.75 4.63 4.92 2k3hA14 ASP 476 HB2 0.02 0.15 0.25 -0.04 2.71 3.09 2k3hA14 ASP 476 HB3 0.03 -0.10 0.16 -0.04 2.70 2.75 2k3hA14 LYS 477 H 0.04 0.05 0.15 -0.55 8.42 8.11 2k3hA14 LYS 477 HA 0.08 0.20 0.61 -0.75 4.32 4.45 2k3hA14 LYS 477 HB2 0.07 -0.00 0.00 -0.04 1.87 1.90 2k3hA14 LYS 477 HB3 0.08 0.00 0.13 -0.04 1.79 1.97 2k3hA14 LYS 477 HG2 0.04 -0.07 0.08 -0.04 1.46 1.47 2k3hA14 LYS 477 HG3 0.04 0.04 0.02 -0.04 1.46 1.53 2k3hA14 LYS 477 HD2 0.05 0.05 -0.02 -0.04 1.69 1.72 2k3hA14 LYS 477 HD3 0.04 -0.01 -0.35 -0.04 1.68 1.33 2k3hA14 LYS 477 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 2k3hA14 LYS 477 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2k3hA14 PHE 478 H 0.20 0.14 0.09 -0.55 8.34 8.22 2k3hA14 PHE 478 HA 0.02 0.13 0.35 -0.75 4.62 4.37 2k3hA14 PHE 478 HB2 0.01 -0.00 0.15 -0.04 3.15 3.27 2k3hA14 PHE 478 HB3 0.02 -0.02 0.19 -0.04 3.06 3.20 2k3hA14 PHE 478 HD2 0.01 -0.01 0.08 -0.04 7.28 7.32 2k3hA14 PHE 478 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 2k3hA14 PHE 478 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2k3hA14 GLY 479 H -0.03 1.09 -0.21 -0.55 8.43 8.74 2k3hA14 GLY 479 HA2 -0.11 0.18 0.84 -0.51 4.01 4.41 2k3hA14 GLY 479 HA3 0.00 -0.12 0.28 -0.51 4.01 3.66 2k3hA14 HIS 480 H 0.08 0.04 0.15 -0.55 8.41 8.13 2k3hA14 HIS 480 HA -0.05 0.23 0.89 -0.75 4.63 4.94 2k3hA14 HIS 480 HB2 -0.02 -0.00 -0.01 -0.04 3.26 3.18 2k3hA14 HIS 480 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2k3hA14 HIS 480 HD2 0.01 -0.04 0.04 -0.04 6.97 6.94 2k3hA14 HIS 480 HE1 0.01 -0.03 0.04 -0.04 7.75 7.74 2k3hA14 ASN 481 H -1.47 0.21 0.21 -0.55 8.53 6.94 2k3hA14 ASN 481 HA -0.15 0.12 0.76 -0.75 4.76 4.74 2k3hA14 ASN 481 HB2 -0.08 0.12 0.18 -0.04 2.88 3.06 2k3hA14 ASN 481 HB3 -0.06 0.02 -0.00 -0.04 2.79 2.70 2k3hA14 ASN 481 HD21 -0.01 0.03 -0.10 -0.04 7.03 6.91 2k3hA14 ASN 481 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 2k3hA14 GLU 482 H -0.11 0.40 0.26 -0.55 8.60 8.61 2k3hA14 GLU 482 HA -0.06 0.13 0.81 -0.75 4.29 4.41 2k3hA14 GLU 482 HB2 -0.04 -0.06 -0.01 -0.04 2.09 1.94 2k3hA14 GLU 482 HB3 0.00 0.12 0.02 -0.04 1.99 2.10 2k3hA14 GLU 482 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2k3hA14 GLU 482 HG3 -0.08 -0.10 -0.59 -0.04 2.34 1.53 2k3hA14 PHE 483 H 0.13 0.20 0.16 -0.55 8.34 8.28 2k3hA14 PHE 483 HA -0.07 0.06 0.90 -0.75 4.62 4.75 2k3hA14 PHE 483 HB2 -0.03 -0.02 0.04 -0.04 3.15 3.10 2k3hA14 PHE 483 HB3 -0.02 0.05 0.01 -0.04 3.06 3.05 2k3hA14 PHE 483 HD2 -0.03 0.03 -0.26 -0.04 7.28 6.98 2k3hA14 PHE 483 HE2 -0.03 -0.05 -0.26 -0.04 7.38 7.00 2k3hA14 PHE 483 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 2k3hA14 ILE 484 H -0.49 0.36 0.35 -0.55 8.25 7.92 2k3hA14 ILE 484 HA 0.02 0.14 0.71 -0.75 4.18 4.30 2k3hA14 ILE 484 HB -0.16 0.13 0.13 -0.04 1.89 1.94 2k3hA14 ILE 484 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.29 2k3hA14 ILE 484 HG13 -0.17 -0.08 -0.20 -0.04 1.21 0.72 2k3hA14 ILE 484 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.79 2k3hA14 ILE 484 HD13 -0.09 -0.01 -0.30 -0.04 0.88 0.43 2k3hA14 GLY 485 H -0.12 0.46 0.32 -0.55 8.43 8.54 2k3hA14 GLY 485 HA2 0.25 0.10 0.40 -0.51 4.01 4.24 2k3hA14 GLY 485 HA3 0.11 0.06 0.33 -0.51 4.01 4.00 2k3hA14 GLU 486 H 0.16 0.31 0.26 -0.55 8.60 8.78 2k3hA14 GLU 486 HA 0.08 0.34 1.15 -0.75 4.29 5.11 2k3hA14 GLU 486 HB2 0.09 0.05 -0.02 -0.04 2.09 2.17 2k3hA14 GLU 486 HB3 0.37 -0.06 -0.02 -0.04 1.99 2.25 2k3hA14 GLU 486 HG2 0.08 -0.02 0.06 -0.04 2.34 2.41 2k3hA14 GLU 486 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2k3hA14 THR 487 H -0.01 0.40 0.28 -0.55 8.28 8.40 2k3hA14 THR 487 HA 0.05 0.20 0.90 -0.75 4.39 4.79 2k3hA14 THR 487 HB 0.23 0.03 0.02 -0.04 4.32 4.56 2k3hA14 THR 487 HG23 -0.03 0.00 -0.26 -0.04 1.22 0.89 2k3hA14 ARG 488 H -0.04 0.25 0.15 -0.55 8.46 8.28 2k3hA14 ARG 488 HA -0.00 0.19 0.85 -0.75 4.34 4.63 2k3hA14 ARG 488 HB2 -0.11 0.01 -0.09 -0.04 1.90 1.67 2k3hA14 ARG 488 HB3 -0.07 0.04 -0.15 -0.04 1.80 1.58 2k3hA14 ARG 488 HG2 -0.11 -0.05 -0.01 -0.04 1.67 1.46 2k3hA14 ARG 488 HG3 -0.25 0.01 0.08 -0.04 1.67 1.47 2k3hA14 ARG 488 HD2 -0.08 0.01 -0.10 -0.04 3.22 3.01 2k3hA14 ARG 488 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 2k3hA14 PHE 489 H 0.06 0.49 0.13 -0.55 8.34 8.47 2k3hA14 PHE 489 HA -0.07 0.11 0.73 -0.75 4.62 4.64 2k3hA14 PHE 489 HB2 -0.14 0.06 -0.03 -0.04 3.15 2.99 2k3hA14 PHE 489 HB3 -0.18 0.02 -0.13 -0.04 3.06 2.73 2k3hA14 PHE 489 HD2 -0.16 -0.07 -0.28 -0.04 7.28 6.73 2k3hA14 PHE 489 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.35 2k3hA14 PHE 489 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.36 2k3hA14 SER 490 H 0.01 0.19 0.11 -0.55 8.46 8.22 2k3hA14 SER 490 HA -0.01 0.15 0.71 -0.75 4.49 4.58 2k3hA14 SER 490 HB2 -0.03 0.02 0.12 -0.04 3.95 4.03 2k3hA14 SER 490 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 2k3hA14 LEU 491 H -0.02 0.37 0.47 -0.55 8.37 8.64 2k3hA14 LEU 491 HA -0.02 -0.04 0.33 -0.75 4.35 3.86 2k3hA14 LEU 491 HB2 -0.07 0.28 0.15 -0.04 1.64 1.95 2k3hA14 LEU 491 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.49 2k3hA14 LEU 491 HG -0.05 -0.14 0.00 -0.04 1.64 1.41 2k3hA14 LEU 491 HD13 -0.11 -0.03 -0.24 -0.04 0.93 0.51 2k3hA14 LEU 491 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 2k3hA14 LYS 492 H -0.02 0.06 -0.45 -0.55 8.42 7.46 2k3hA14 LYS 492 HA -0.00 0.06 0.29 -0.75 4.32 3.91 2k3hA14 LYS 492 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 2k3hA14 LYS 492 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2k3hA14 LYS 492 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 2k3hA14 LYS 492 HG3 -0.01 -0.10 -0.08 -0.04 1.46 1.23 2k3hA14 LYS 492 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 2k3hA14 LYS 492 HD3 -0.01 0.22 -0.19 -0.04 1.68 1.66 2k3hA14 LYS 492 HE2 -0.03 0.02 -0.30 -0.04 2.99 2.64 2k3hA14 LYS 492 HE3 -0.02 -0.08 -0.10 -0.04 2.99 2.75 2k3hA14 LYS 493 H 0.05 0.75 -0.43 -0.55 8.42 8.23 2k3hA14 LYS 493 HA 0.08 0.05 0.47 -0.75 4.32 4.16 2k3hA14 LYS 493 HB2 0.12 0.13 0.05 -0.04 1.87 2.13 2k3hA14 LYS 493 HB3 0.16 -0.06 0.04 -0.04 1.79 1.89 2k3hA14 LYS 493 HG2 0.08 -0.00 0.01 -0.04 1.46 1.51 2k3hA14 LYS 493 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 2k3hA14 LYS 493 HD2 0.09 -0.13 0.08 -0.04 1.69 1.69 2k3hA14 LYS 493 HD3 0.16 -0.00 0.02 -0.04 1.68 1.82 2k3hA14 LYS 493 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2k3hA14 LYS 493 HE3 0.06 0.01 0.01 -0.04 2.99 3.04 2k3hA14 LEU 494 H 0.06 0.72 -0.29 -0.55 8.37 8.32 2k3hA14 LEU 494 HA 0.17 0.02 0.65 -0.75 4.35 4.44 2k3hA14 LEU 494 HB2 0.03 0.18 0.15 -0.04 1.64 1.96 2k3hA14 LEU 494 HB3 0.15 -0.08 -0.13 -0.04 1.64 1.54 2k3hA14 LEU 494 HG 0.09 -0.08 -0.12 -0.04 1.64 1.50 2k3hA14 LEU 494 HD13 0.21 0.01 -0.10 -0.04 0.93 1.01 2k3hA14 LEU 494 HD23 0.11 0.01 -0.22 -0.04 0.89 0.75 2k3hA14 LYS 495 H 0.15 0.13 0.13 -0.55 8.42 8.28 2k3hA14 LYS 495 HA 0.19 0.10 0.68 -0.75 4.32 4.54 2k3hA14 LYS 495 HB2 0.07 -0.03 0.12 -0.04 1.87 1.99 2k3hA14 LYS 495 HB3 0.05 0.05 0.01 -0.04 1.79 1.86 2k3hA14 LYS 495 HG2 0.09 0.03 -0.06 -0.04 1.46 1.47 2k3hA14 LYS 495 HG3 0.08 0.08 -0.06 -0.04 1.46 1.52 2k3hA14 LYS 495 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 2k3hA14 LYS 495 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 2k3hA14 LYS 495 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 2k3hA14 LYS 495 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2k3hA14 ALA 496 H 0.01 0.10 0.14 -0.55 8.40 8.09 2k3hA14 ALA 496 HA -1.04 0.11 0.32 -0.75 4.34 2.97 2k3hA14 ALA 496 HB3 -0.51 -0.06 0.11 -0.04 1.41 0.91 2k3hA14 ASN 497 H -0.29 -0.08 0.49 -0.55 8.53 8.10 2k3hA14 ASN 497 HA -0.07 -0.06 0.40 -0.75 4.76 4.28 2k3hA14 ASN 497 HB2 -0.08 0.09 -0.23 -0.04 2.88 2.63 2k3hA14 ASN 497 HB3 -0.05 0.04 0.23 -0.04 2.79 2.98 2k3hA14 ASN 497 HD21 -0.05 -0.05 0.06 -0.04 7.03 6.94 2k3hA14 ASN 497 HD22 -0.04 0.09 0.03 -0.04 7.74 7.78 2k3hA14 GLN 498 H -0.03 0.25 -0.60 -0.55 8.47 7.55 2k3hA14 GLN 498 HA 0.00 0.11 0.92 -0.75 4.36 4.64 2k3hA14 GLN 498 HB2 0.02 0.22 -0.15 -0.04 2.15 2.20 2k3hA14 GLN 498 HB3 0.05 -0.10 -0.05 -0.04 2.02 1.88 2k3hA14 GLN 498 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 2k3hA14 GLN 498 HG3 0.00 -0.05 0.11 -0.04 2.39 2.41 2k3hA14 GLN 498 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2k3hA14 GLN 498 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 2k3hA14 ARG 499 H 0.01 0.21 0.17 -0.55 8.46 8.30 2k3hA14 ARG 499 HA 0.05 0.33 1.13 -0.75 4.34 5.11 2k3hA14 ARG 499 HB2 0.02 -0.05 -0.09 -0.04 1.90 1.74 2k3hA14 ARG 499 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2k3hA14 ARG 499 HG2 0.00 -0.04 -0.22 -0.04 1.67 1.37 2k3hA14 ARG 499 HG3 0.04 0.11 -0.15 -0.04 1.67 1.63 2k3hA14 ARG 499 HD2 0.02 -0.02 -0.14 -0.04 3.22 3.04 2k3hA14 ARG 499 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.07 2k3hA14 LYS 500 H 0.06 0.56 0.30 -0.55 8.42 8.79 2k3hA14 LYS 500 HA -0.20 0.15 0.99 -0.75 4.32 4.51 2k3hA14 LYS 500 HB2 -0.02 0.02 -0.09 -0.04 1.87 1.73 2k3hA14 LYS 500 HB3 0.13 -0.03 0.06 -0.04 1.79 1.91 2k3hA14 LYS 500 HG2 -0.31 0.00 -0.06 -0.04 1.46 1.04 2k3hA14 LYS 500 HG3 -1.66 0.04 -0.31 -0.04 1.46 -0.51 2k3hA14 LYS 500 HD2 -0.38 -0.07 0.17 -0.04 1.69 1.37 2k3hA14 LYS 500 HD3 -0.17 0.02 0.08 -0.04 1.68 1.57 2k3hA14 LYS 500 HE2 -0.36 0.03 0.02 -0.04 2.99 2.63 2k3hA14 LYS 500 HE3 -0.17 -0.01 0.06 -0.04 2.99 2.82 2k3hA14 ASN 501 H -0.38 0.19 0.19 -0.55 8.53 7.99 2k3hA14 ASN 501 HA -0.24 0.21 1.07 -0.75 4.76 5.05 2k3hA14 ASN 501 HB2 -0.14 -0.03 0.01 -0.04 2.88 2.68 2k3hA14 ASN 501 HB3 -0.21 -0.01 0.12 -0.04 2.79 2.65 2k3hA14 ASN 501 HD21 -0.06 -0.03 -0.12 -0.04 7.03 6.78 2k3hA14 ASN 501 HD22 -0.06 -0.04 -0.16 -0.04 7.74 7.43 2k3hA14 PHE 502 H -0.38 0.58 0.38 -0.55 8.34 8.37 2k3hA14 PHE 502 HA -0.27 0.16 0.96 -0.75 4.62 4.72 2k3hA14 PHE 502 HB2 -1.60 -0.04 0.05 -0.04 3.15 1.53 2k3hA14 PHE 502 HB3 -0.39 0.01 -0.02 -0.04 3.06 2.63 2k3hA14 PHE 502 HD2 -0.28 0.04 -0.03 -0.04 7.28 6.97 2k3hA14 PHE 502 HE2 -0.03 0.05 -0.07 -0.04 7.38 7.29 2k3hA14 PHE 502 HZ -0.03 0.02 -0.13 -0.04 7.32 7.14 2k3hA14 ASN 503 H -0.03 0.22 0.11 -0.55 8.53 8.29 2k3hA14 ASN 503 HA -0.01 0.38 1.06 -0.75 4.76 5.43 2k3hA14 ASN 503 HB2 -0.05 -0.03 -0.08 -0.04 2.88 2.67 2k3hA14 ASN 503 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.92 2k3hA14 ASN 503 HD21 0.02 -0.00 -0.10 -0.04 7.03 6.91 2k3hA14 ASN 503 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2k3hA14 ILE 504 H 0.20 0.51 0.27 -0.55 8.25 8.68 2k3hA14 ILE 504 HA 0.13 0.18 0.87 -0.75 4.18 4.60 2k3hA14 ILE 504 HB 0.20 0.08 0.10 -0.04 1.89 2.24 2k3hA14 ILE 504 HG12 0.59 0.01 -0.08 -0.04 1.49 1.98 2k3hA14 ILE 504 HG13 0.37 -0.10 -0.19 -0.04 1.21 1.25 2k3hA14 ILE 504 HG23 0.23 -0.00 -0.11 -0.04 0.93 1.01 2k3hA14 ILE 504 HD13 0.40 0.03 -0.17 -0.04 0.88 1.10 2k3hA14 CYS 505 H 0.11 0.13 0.21 -0.55 8.50 8.39 2k3hA14 CYS 505 HA 0.09 0.23 0.98 -0.75 4.58 5.13 2k3hA14 CYS 505 HB2 0.06 0.15 0.09 -0.04 2.97 3.23 2k3hA14 CYS 505 HB3 0.06 -0.03 0.13 -0.04 2.97 3.09 2k3hA14 LEU 506 H 0.09 0.39 0.15 -0.55 8.37 8.45 2k3hA14 LEU 506 HA 0.08 0.10 0.54 -0.75 4.35 4.31 2k3hA14 LEU 506 HB2 0.08 0.06 0.01 -0.04 1.64 1.74 2k3hA14 LEU 506 HB3 0.09 -0.10 0.08 -0.04 1.64 1.66 2k3hA14 LEU 506 HG 0.10 0.00 -0.23 -0.04 1.64 1.48 2k3hA14 LEU 506 HD13 0.08 0.01 -0.24 -0.04 0.93 0.74 2k3hA14 LEU 506 HD23 0.10 0.02 -0.33 -0.04 0.89 0.64 2k3hA14 GLU 507 H 0.05 0.25 0.31 -0.55 8.60 8.65 2k3hA14 GLU 507 HA 0.03 0.21 0.88 -0.75 4.29 4.65 2k3hA14 GLU 507 HB2 0.02 0.08 -0.07 -0.04 2.09 2.07 2k3hA14 GLU 507 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2k3hA14 GLU 507 HG2 -0.01 -0.06 -0.14 -0.04 2.34 2.09 2k3hA14 GLU 507 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 2k3hA14 ARG 508 H 0.00 0.23 0.06 -0.55 8.46 8.19 2k3hA14 ARG 508 HA -0.05 0.04 0.66 -0.75 4.34 4.24 2k3hA14 ARG 508 HB2 0.02 0.10 -0.22 -0.04 1.90 1.77 2k3hA14 ARG 508 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 2k3hA14 ARG 508 HG2 -0.05 -0.04 -0.20 -0.04 1.67 1.34 2k3hA14 ARG 508 HG3 -0.12 -0.03 0.00 -0.04 1.67 1.48 2k3hA14 ARG 508 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2k3hA14 ARG 508 HD3 0.05 0.06 -0.10 -0.04 3.22 3.20 2k3hA14 VAL 509 H -0.06 0.16 -0.09 -0.55 8.24 7.70 2k3hA14 VAL 509 HA -0.03 0.14 0.54 -0.75 4.13 4.02 2k3hA14 VAL 509 HB -0.02 0.12 -0.11 -0.04 2.12 2.07 2k3hA14 VAL 509 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.89 2k3hA14 VAL 509 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 2k3hA14 ILE 510 H -0.06 0.25 -0.04 -0.55 8.25 7.86 2k3hA14 ILE 510 HA -0.05 0.26 0.66 -0.75 4.18 4.30 2k3hA14 ILE 510 HB -0.11 0.00 0.01 -0.04 1.89 1.75 2k3hA14 ILE 510 HG12 -0.07 0.10 -0.09 -0.04 1.49 1.38 2k3hA14 ILE 510 HG13 -0.08 -0.22 -0.59 -0.04 1.21 0.28 2k3hA14 ILE 510 HG23 -0.07 0.02 0.02 -0.04 0.93 0.86 2k3hA14 ILE 510 HD13 -0.13 0.01 -0.08 -0.04 0.88 0.64