============================================================================= 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 -15.526 13.838 -7.629 -99.200 -91.000 TYR 9 0.840 -22.218 10.416 -22.344 -99.200 -91.000 TYR 38 0.840 0.275 8.454 -7.332 -99.200 -91.000 HIS 42 0.900 -8.483 0.322 -13.006 -99.200 -91.000 TRP 66 1.040 -3.939 16.265 -8.590 -99.200 -91.000 TRP6 66 1.020 -5.140 15.704 -6.597 -99.200 -91.000 TYR 72 0.840 -10.365 5.991 -19.212 -99.200 -91.000 HIS 73 0.900 -8.594 7.838 -26.042 -99.200 -91.000 PHE 95 1.000 15.447 5.154 -2.281 -99.200 -91.000 HIS 97 0.900 4.002 0.845 1.921 -99.200 -91.000 PHE 100 1.000 -3.147 2.821 -2.663 -99.200 -91.000 PHE 106 1.000 -19.164 10.222 -7.549 -99.200 -91.000 PHE 119 1.000 -20.743 14.401 -9.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3hA20 GLY 384 H 0.05 0.26 0.26 -0.55 8.43 8.45 2k3hA20 GLY 384 HA2 0.04 0.01 0.22 -0.51 4.01 3.78 2k3hA20 GLY 384 HA3 0.06 -0.02 0.19 -0.51 4.01 3.73 2k3hA20 ALA 385 H 0.07 0.54 0.25 -0.55 8.40 8.72 2k3hA20 ALA 385 HA 0.10 0.22 0.99 -0.75 4.34 4.89 2k3hA20 ALA 385 HB3 0.07 -0.02 -0.08 -0.04 1.41 1.34 2k3hA20 LEU 386 H 0.18 0.70 0.33 -0.55 8.37 9.03 2k3hA20 LEU 386 HA 0.24 0.18 1.00 -0.75 4.35 5.01 2k3hA20 LEU 386 HB2 0.19 -0.01 -0.23 -0.04 1.64 1.56 2k3hA20 LEU 386 HB3 0.39 -0.03 -0.03 -0.04 1.64 1.93 2k3hA20 LEU 386 HG 0.37 0.03 -0.06 -0.04 1.64 1.93 2k3hA20 LEU 386 HD13 0.26 0.00 -0.06 -0.04 0.93 1.09 2k3hA20 LEU 386 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.59 2k3hA20 GLU 387 H 0.27 0.61 0.34 -0.55 8.60 9.27 2k3hA20 GLU 387 HA -0.08 0.42 1.17 -0.75 4.29 5.04 2k3hA20 GLU 387 HB2 0.11 0.06 0.20 -0.04 2.09 2.41 2k3hA20 GLU 387 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 2k3hA20 GLU 387 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 2k3hA20 GLU 387 HG3 0.05 -0.04 -0.22 -0.04 2.34 2.08 2k3hA20 PHE 388 H -0.68 0.62 0.38 -0.55 8.34 8.11 2k3hA20 PHE 388 HA 0.07 -0.14 1.07 -0.75 4.62 4.86 2k3hA20 PHE 388 HB2 0.00 0.06 -0.14 -0.04 3.15 3.03 2k3hA20 PHE 388 HB3 0.02 -0.03 -0.06 -0.04 3.06 2.95 2k3hA20 PHE 388 HD2 -0.06 -0.06 -0.39 -0.04 7.28 6.73 2k3hA20 PHE 388 HE2 -0.82 0.05 -0.14 -0.04 7.38 6.43 2k3hA20 PHE 388 HZ 0.12 0.00 -0.12 -0.04 7.32 7.28 2k3hA20 SER 389 H 0.16 1.24 0.45 -0.55 8.46 9.76 2k3hA20 SER 389 HA 0.03 0.15 1.02 -0.75 4.49 4.92 2k3hA20 SER 389 HB2 0.03 0.01 -0.09 -0.04 3.95 3.86 2k3hA20 SER 389 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 2k3hA20 LEU 390 H 0.11 0.58 0.26 -0.55 8.37 8.77 2k3hA20 LEU 390 HA 0.12 0.12 1.12 -0.75 4.35 4.95 2k3hA20 LEU 390 HB2 0.24 0.04 0.11 -0.04 1.64 2.00 2k3hA20 LEU 390 HB3 0.13 0.03 0.02 -0.04 1.64 1.78 2k3hA20 LEU 390 HG 0.30 -0.04 -0.35 -0.04 1.64 1.50 2k3hA20 LEU 390 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 2k3hA20 LEU 390 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 2k3hA20 LEU 391 H 0.11 0.92 0.39 -0.55 8.37 9.24 2k3hA20 LEU 391 HA 0.09 0.27 1.04 -0.75 4.35 5.00 2k3hA20 LEU 391 HB2 0.05 -0.00 -0.14 -0.04 1.64 1.51 2k3hA20 LEU 391 HB3 0.07 -0.02 0.06 -0.04 1.64 1.71 2k3hA20 LEU 391 HG 0.07 -0.09 -0.44 -0.04 1.64 1.14 2k3hA20 LEU 391 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 2k3hA20 LEU 391 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 2k3hA20 TYR 392 H 0.16 0.61 0.25 -0.55 8.29 8.76 2k3hA20 TYR 392 HA 0.05 0.16 1.02 -0.75 4.56 5.04 2k3hA20 TYR 392 HB2 0.05 0.02 -0.12 -0.04 3.06 2.97 2k3hA20 TYR 392 HB3 0.04 0.20 0.00 -0.04 2.98 3.18 2k3hA20 TYR 392 HD2 0.04 0.07 -0.54 -0.04 7.15 6.67 2k3hA20 TYR 392 HE2 0.03 0.05 -0.21 -0.04 6.85 6.68 2k3hA20 ASP 393 H 0.24 0.62 0.22 -0.55 8.40 8.94 2k3hA20 ASP 393 HA -0.16 0.05 0.99 -0.75 4.63 4.75 2k3hA20 ASP 393 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 2k3hA20 ASP 393 HB3 0.06 0.21 0.13 -0.04 2.70 3.06 2k3hA20 GLN 394 H -0.23 0.18 0.23 -0.55 8.47 8.11 2k3hA20 GLN 394 HA -0.02 0.19 0.73 -0.75 4.36 4.50 2k3hA20 GLN 394 HB2 -0.06 0.09 -0.00 -0.04 2.15 2.14 2k3hA20 GLN 394 HB3 -0.30 0.03 0.05 -0.04 2.02 1.75 2k3hA20 GLN 394 HG2 -0.22 -0.04 0.12 -0.04 2.40 2.22 2k3hA20 GLN 394 HG3 -0.09 -0.14 0.15 -0.04 2.39 2.26 2k3hA20 GLN 394 HE21 -0.10 -0.05 0.00 -0.04 6.97 6.79 2k3hA20 GLN 394 HE22 -0.04 0.07 -0.02 -0.04 7.69 7.65 2k3hA20 ASP 395 H -0.06 0.06 0.12 -0.55 8.40 7.98 2k3hA20 ASP 395 HA -0.01 0.12 0.37 -0.75 4.63 4.36 2k3hA20 ASP 395 HB2 -0.01 -0.07 0.07 -0.04 2.71 2.66 2k3hA20 ASP 395 HB3 -0.00 0.10 0.02 -0.04 2.70 2.78 2k3hA20 ASN 396 H 0.02 -0.07 -0.46 -0.55 8.53 7.47 2k3hA20 ASN 396 HA 0.03 0.26 0.78 -0.75 4.76 5.08 2k3hA20 ASN 396 HB2 0.03 -0.09 -0.06 -0.04 2.88 2.72 2k3hA20 ASN 396 HB3 0.05 0.03 -0.02 -0.04 2.79 2.81 2k3hA20 ASN 396 HD21 0.01 -0.20 -0.45 -0.04 7.03 6.35 2k3hA20 ASN 396 HD22 0.01 0.04 -0.13 -0.04 7.74 7.62 2k3hA20 SER 397 H 0.06 -0.08 -0.59 -0.55 8.46 7.30 2k3hA20 SER 397 HA 0.22 0.05 0.46 -0.75 4.49 4.46 2k3hA20 SER 397 HB2 0.08 0.11 0.10 -0.04 3.95 4.21 2k3hA20 SER 397 HB3 0.12 0.03 0.29 -0.04 3.93 4.33 2k3hA20 ASN 398 H 0.14 0.15 -0.10 -0.55 8.53 8.18 2k3hA20 ASN 398 HA 0.14 0.19 0.94 -0.75 4.76 5.27 2k3hA20 ASN 398 HB2 0.09 -0.14 -0.02 -0.04 2.88 2.77 2k3hA20 ASN 398 HB3 0.10 0.01 -0.17 -0.04 2.79 2.69 2k3hA20 ASN 398 HD21 0.07 0.03 -0.07 -0.04 7.03 7.01 2k3hA20 ASN 398 HD22 0.07 -0.02 -0.13 -0.04 7.74 7.62 2k3hA20 LEU 399 H 0.14 0.52 0.24 -0.55 8.37 8.73 2k3hA20 LEU 399 HA 0.15 0.10 0.78 -0.75 4.35 4.63 2k3hA20 LEU 399 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 2k3hA20 LEU 399 HB3 0.14 0.07 0.26 -0.04 1.64 2.07 2k3hA20 LEU 399 HG 0.15 -0.02 -0.25 -0.04 1.64 1.48 2k3hA20 LEU 399 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2k3hA20 LEU 399 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2k3hA20 GLN 400 H 0.14 0.62 0.39 -0.55 8.47 9.07 2k3hA20 GLN 400 HA 0.08 0.19 1.02 -0.75 4.36 4.90 2k3hA20 GLN 400 HB2 0.09 0.06 0.13 -0.04 2.15 2.38 2k3hA20 GLN 400 HB3 0.06 0.00 -0.12 -0.04 2.02 1.93 2k3hA20 GLN 400 HG2 0.08 -0.02 -0.28 -0.04 2.40 2.13 2k3hA20 GLN 400 HG3 0.08 -0.00 -0.22 -0.04 2.39 2.20 2k3hA20 GLN 400 HE21 0.03 0.02 -0.11 -0.04 6.97 6.87 2k3hA20 GLN 400 HE22 0.04 -0.04 -0.12 -0.04 7.69 7.53 2k3hA20 CYS 401 H 0.06 0.90 0.35 -0.55 8.50 9.26 2k3hA20 CYS 401 HA 0.09 0.10 1.06 -0.75 4.58 5.07 2k3hA20 CYS 401 HB2 0.08 -0.02 -0.09 -0.04 2.97 2.90 2k3hA20 CYS 401 HB3 0.05 0.04 0.12 -0.04 2.97 3.14 2k3hA20 THR 402 H 0.10 1.11 0.43 -0.55 8.28 9.37 2k3hA20 THR 402 HA 0.06 0.35 1.12 -0.75 4.39 5.17 2k3hA20 THR 402 HB 0.07 -0.07 -0.06 -0.04 4.32 4.22 2k3hA20 THR 402 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.97 2k3hA20 ILE 403 H 0.07 0.45 0.20 -0.55 8.25 8.41 2k3hA20 ILE 403 HA 0.19 -0.01 0.73 -0.75 4.18 4.34 2k3hA20 ILE 403 HB -0.04 0.01 0.02 -0.04 1.89 1.83 2k3hA20 ILE 403 HG12 -0.38 -0.01 -0.10 -0.04 1.49 0.96 2k3hA20 ILE 403 HG13 0.33 -0.03 -0.32 -0.04 1.21 1.15 2k3hA20 ILE 403 HG23 -0.00 0.03 0.11 -0.04 0.93 1.03 2k3hA20 ILE 403 HD13 0.10 0.04 -0.06 -0.04 0.88 0.92 2k3hA20 ILE 404 H 0.23 0.32 0.49 -0.55 8.25 8.74 2k3hA20 ILE 404 HA 0.15 0.06 0.67 -0.75 4.18 4.31 2k3hA20 ILE 404 HB 0.12 0.06 0.11 -0.04 1.89 2.14 2k3hA20 ILE 404 HG12 0.07 0.02 -0.11 -0.04 1.49 1.43 2k3hA20 ILE 404 HG13 0.11 -0.03 -0.00 -0.04 1.21 1.25 2k3hA20 ILE 404 HG23 0.06 0.00 -0.12 -0.04 0.93 0.84 2k3hA20 ILE 404 HD13 0.01 -0.00 -0.21 -0.04 0.88 0.63 2k3hA20 ARG 405 H 0.23 0.44 0.35 -0.55 8.46 8.93 2k3hA20 ARG 405 HA 0.14 -0.00 0.76 -0.75 4.34 4.48 2k3hA20 ARG 405 HB2 -0.06 0.19 0.05 -0.04 1.90 2.04 2k3hA20 ARG 405 HB3 0.03 0.03 -0.28 -0.04 1.80 1.53 2k3hA20 ARG 405 HG2 0.08 -0.12 -0.06 -0.04 1.67 1.53 2k3hA20 ARG 405 HG3 0.04 0.05 -0.44 -0.04 1.67 1.28 2k3hA20 ARG 405 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 2k3hA20 ARG 405 HD3 0.02 -0.02 -0.13 -0.04 3.22 3.04 2k3hA20 ALA 406 H -0.15 0.66 0.26 -0.55 8.40 8.62 2k3hA20 ALA 406 HA 0.20 0.19 1.00 -0.75 4.34 4.97 2k3hA20 ALA 406 HB3 0.13 0.01 0.00 -0.04 1.41 1.51 2k3hA20 LYS 407 H 0.09 0.55 0.24 -0.55 8.42 8.74 2k3hA20 LYS 407 HA 0.00 0.15 0.95 -0.75 4.32 4.68 2k3hA20 LYS 407 HB2 0.03 0.01 -0.20 -0.04 1.87 1.67 2k3hA20 LYS 407 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 2k3hA20 LYS 407 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2k3hA20 LYS 407 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2k3hA20 LYS 407 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.58 2k3hA20 LYS 407 HD3 0.02 -0.00 -0.10 -0.04 1.68 1.55 2k3hA20 LYS 407 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2k3hA20 LYS 407 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2k3hA20 GLY 408 H 0.00 0.16 0.18 -0.55 8.43 8.23 2k3hA20 GLY 408 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 2k3hA20 GLY 408 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 2k3hA20 LEU 409 H 0.01 0.27 -0.04 -0.55 8.37 8.06 2k3hA20 LEU 409 HA 0.04 -0.03 0.35 -0.75 4.35 3.96 2k3hA20 LEU 409 HB2 0.00 -0.04 -0.18 -0.04 1.64 1.38 2k3hA20 LEU 409 HB3 0.00 -0.05 0.03 -0.04 1.64 1.59 2k3hA20 LEU 409 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 2k3hA20 LEU 409 HD13 0.04 -0.04 -0.22 -0.04 0.93 0.67 2k3hA20 LEU 409 HD23 0.03 0.02 -0.20 -0.04 0.89 0.69 2k3hA20 LYS 410 H 0.03 0.06 0.23 -0.55 8.42 8.19 2k3hA20 LYS 410 HA 0.02 0.04 0.40 -0.75 4.32 4.02 2k3hA20 LYS 410 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 2k3hA20 LYS 410 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 2k3hA20 LYS 410 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 2k3hA20 LYS 410 HG3 0.03 0.10 0.15 -0.04 1.46 1.70 2k3hA20 LYS 410 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 2k3hA20 LYS 410 HD3 0.03 0.03 0.10 -0.04 1.68 1.80 2k3hA20 LYS 410 HE2 0.02 -0.04 0.05 -0.04 2.99 2.98 2k3hA20 LYS 410 HE3 0.02 0.04 0.04 -0.04 2.99 3.06 2k3hA20 PRO 411 HA 0.01 -0.02 0.29 -0.51 4.44 4.21 2k3hA20 PRO 411 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 2k3hA20 PRO 411 HB3 0.01 -0.00 0.01 -0.04 2.02 1.99 2k3hA20 PRO 411 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2k3hA20 PRO 411 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2k3hA20 PRO 411 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2k3hA20 PRO 411 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2k3hA20 MET 412 H 0.01 0.05 0.06 -0.55 8.47 8.04 2k3hA20 MET 412 HA 0.01 0.23 0.89 -0.75 4.52 4.90 2k3hA20 MET 412 HB2 0.00 0.14 0.21 -0.04 2.15 2.47 2k3hA20 MET 412 HB3 0.00 -0.12 0.10 -0.04 2.03 1.97 2k3hA20 MET 412 HG2 0.01 0.38 -0.35 -0.04 2.63 2.63 2k3hA20 MET 412 HG3 0.01 0.01 -0.13 -0.04 2.56 2.41 2k3hA20 MET 412 HE3 0.00 0.05 -0.05 -0.04 2.10 2.05 2k3hA20 ASP 413 H 0.00 0.46 0.27 -0.55 8.40 8.58 2k3hA20 ASP 413 HA -0.00 0.21 0.86 -0.75 4.63 4.94 2k3hA20 ASP 413 HB2 -0.01 -0.18 0.12 -0.04 2.71 2.60 2k3hA20 ASP 413 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.70 2k3hA20 SER 414 H -0.00 0.23 0.15 -0.55 8.46 8.29 2k3hA20 SER 414 HA 0.00 0.12 0.29 -0.75 4.49 4.15 2k3hA20 SER 414 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2k3hA20 SER 414 HB3 0.00 0.06 0.07 -0.04 3.93 4.01 2k3hA20 ASN 415 H -0.01 -0.15 -0.92 -0.55 8.53 6.91 2k3hA20 ASN 415 HA -0.00 0.15 0.49 -0.75 4.76 4.64 2k3hA20 ASN 415 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2k3hA20 ASN 415 HB3 -0.01 -0.11 -0.02 -0.04 2.79 2.60 2k3hA20 ASN 415 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 2k3hA20 ASN 415 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2k3hA20 GLY 416 H -0.00 0.84 0.02 -0.55 8.43 8.75 2k3hA20 GLY 416 HA2 -0.00 0.01 0.31 -0.51 4.01 3.81 2k3hA20 GLY 416 HA3 -0.00 0.17 0.74 -0.51 4.01 4.41 2k3hA20 LEU 417 H -0.00 -0.09 -0.02 -0.55 8.37 7.71 2k3hA20 LEU 417 HA -0.01 0.29 0.83 -0.75 4.35 4.71 2k3hA20 LEU 417 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 2k3hA20 LEU 417 HB3 -0.00 -0.05 0.19 -0.04 1.64 1.73 2k3hA20 LEU 417 HG -0.00 -0.03 -0.38 -0.04 1.64 1.18 2k3hA20 LEU 417 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2k3hA20 LEU 417 HD23 -0.01 0.08 -0.24 -0.04 0.89 0.68 2k3hA20 ALA 418 H -0.00 0.15 0.29 -0.55 8.40 8.30 2k3hA20 ALA 418 HA 0.01 0.04 0.48 -0.75 4.34 4.11 2k3hA20 ALA 418 HB3 0.01 0.06 -0.14 -0.04 1.41 1.30 2k3hA20 ASP 419 H 0.04 0.18 0.05 -0.55 8.40 8.12 2k3hA20 ASP 419 HA 0.05 0.24 0.89 -0.75 4.63 5.06 2k3hA20 ASP 419 HB2 0.05 0.15 0.33 -0.04 2.71 3.20 2k3hA20 ASP 419 HB3 0.05 0.12 0.18 -0.04 2.70 3.00 2k3hA20 PRO 420 HA 0.18 0.15 0.87 -0.51 4.44 5.13 2k3hA20 PRO 420 HB2 0.40 0.03 -0.07 -0.04 2.28 2.60 2k3hA20 PRO 420 HB3 0.13 0.00 -0.04 -0.04 2.02 2.08 2k3hA20 PRO 420 HG2 0.13 -0.01 -0.08 -0.04 2.03 2.03 2k3hA20 PRO 420 HG3 0.05 0.02 -0.16 -0.04 2.03 1.90 2k3hA20 PRO 420 HD2 0.07 0.19 -0.02 -0.04 3.68 3.88 2k3hA20 PRO 420 HD3 0.04 0.03 -0.30 -0.04 3.65 3.38 2k3hA20 TYR 421 H -0.10 0.70 0.41 -0.55 8.29 8.75 2k3hA20 TYR 421 HA 0.25 0.18 0.78 -0.75 4.56 5.01 2k3hA20 TYR 421 HB2 -0.00 0.14 -0.11 -0.04 3.06 3.04 2k3hA20 TYR 421 HB3 0.06 -0.02 -0.18 -0.04 2.98 2.81 2k3hA20 TYR 421 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.95 2k3hA20 TYR 421 HE2 -0.09 -0.04 -0.40 -0.04 6.85 6.28 2k3hA20 VAL 422 H -0.27 0.26 0.14 -0.55 8.24 7.81 2k3hA20 VAL 422 HA -0.48 0.21 0.95 -0.75 4.13 4.05 2k3hA20 VAL 422 HB -0.72 -0.04 0.07 -0.04 2.12 1.39 2k3hA20 VAL 422 HG13 -0.39 -0.01 -0.19 -0.04 0.97 0.34 2k3hA20 VAL 422 HG23 -1.94 -0.01 -0.18 -0.04 0.95 -1.21 2k3hA20 LYS 423 H -0.22 0.43 0.22 -0.55 8.42 8.30 2k3hA20 LYS 423 HA -0.05 0.11 1.01 -0.75 4.32 4.64 2k3hA20 LYS 423 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 2k3hA20 LYS 423 HB3 0.01 0.04 -0.05 -0.04 1.79 1.75 2k3hA20 LYS 423 HG2 0.10 0.02 0.03 -0.04 1.46 1.56 2k3hA20 LYS 423 HG3 0.15 -0.01 -0.35 -0.04 1.46 1.20 2k3hA20 LYS 423 HD2 0.22 0.00 -0.10 -0.04 1.69 1.77 2k3hA20 LYS 423 HD3 0.15 -0.02 -0.10 -0.04 1.68 1.67 2k3hA20 LYS 423 HE2 0.02 0.01 -0.16 -0.04 2.99 2.82 2k3hA20 LYS 423 HE3 0.03 -0.00 -0.11 -0.04 2.99 2.87 2k3hA20 LEU 424 H -0.03 0.63 0.32 -0.55 8.37 8.75 2k3hA20 LEU 424 HA 0.01 0.23 0.94 -0.75 4.35 4.77 2k3hA20 LEU 424 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 2k3hA20 LEU 424 HB3 0.19 -0.02 -0.03 -0.04 1.64 1.73 2k3hA20 LEU 424 HG 0.03 0.07 -0.03 -0.04 1.64 1.67 2k3hA20 LEU 424 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2k3hA20 LEU 424 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2k3hA20 HIS 425 H 0.10 0.54 0.36 -0.55 8.41 8.87 2k3hA20 HIS 425 HA 0.04 0.27 0.97 -0.75 4.63 5.15 2k3hA20 HIS 425 HB2 0.01 -0.00 -0.22 -0.04 3.26 3.01 2k3hA20 HIS 425 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 2k3hA20 HIS 425 HD2 -0.03 0.08 0.03 -0.04 6.97 7.00 2k3hA20 HIS 425 HE1 0.00 -0.03 -0.09 -0.04 7.75 7.59 2k3hA20 LEU 426 H 0.19 0.57 0.23 -0.55 8.37 8.82 2k3hA20 LEU 426 HA -0.07 0.23 0.99 -0.75 4.35 4.75 2k3hA20 LEU 426 HB2 -0.32 0.05 0.13 -0.04 1.64 1.46 2k3hA20 LEU 426 HB3 -0.18 -0.01 -0.12 -0.04 1.64 1.29 2k3hA20 LEU 426 HG -0.13 -0.01 -0.16 -0.04 1.64 1.30 2k3hA20 LEU 426 HD13 -0.03 0.04 -0.33 -0.04 0.93 0.57 2k3hA20 LEU 426 HD23 -0.51 -0.00 -0.11 -0.04 0.89 0.23 2k3hA20 LEU 427 H -0.11 0.60 0.32 -0.55 8.37 8.64 2k3hA20 LEU 427 HA -0.12 0.01 0.70 -0.75 4.35 4.19 2k3hA20 LEU 427 HB2 -0.16 0.05 0.01 -0.04 1.64 1.50 2k3hA20 LEU 427 HB3 -0.14 -0.00 0.02 -0.04 1.64 1.48 2k3hA20 LEU 427 HG -0.31 0.11 -0.16 -0.04 1.64 1.24 2k3hA20 LEU 427 HD13 -0.70 -0.02 -0.40 -0.04 0.93 -0.23 2k3hA20 LEU 427 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 2k3hA20 PRO 428 HA -0.09 0.04 0.42 -0.51 4.44 4.29 2k3hA20 PRO 428 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 2k3hA20 PRO 428 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 2k3hA20 PRO 428 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 2k3hA20 PRO 428 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 2k3hA20 PRO 428 HD2 -0.06 0.15 0.36 -0.04 3.68 4.09 2k3hA20 PRO 428 HD3 -0.06 0.11 0.30 -0.04 3.65 3.95 2k3hA20 GLY 429 H -0.06 0.25 0.23 -0.55 8.43 8.31 2k3hA20 GLY 429 HA2 -0.04 0.08 0.45 -0.51 4.01 3.99 2k3hA20 GLY 429 HA3 -0.05 0.13 0.31 -0.51 4.01 3.88 2k3hA20 ALA 430 H -0.02 0.17 0.15 -0.55 8.40 8.15 2k3hA20 ALA 430 HA 0.00 0.14 0.70 -0.75 4.34 4.42 2k3hA20 ALA 430 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 2k3hA20 SER 431 H 0.03 0.25 0.21 -0.55 8.46 8.40 2k3hA20 SER 431 HA 0.10 0.08 0.25 -0.75 4.49 4.16 2k3hA20 SER 431 HB2 0.03 -0.02 0.09 -0.04 3.95 4.02 2k3hA20 SER 431 HB3 0.04 0.06 0.08 -0.04 3.93 4.07 2k3hA20 LYS 432 H 0.02 -0.14 -1.28 -0.55 8.42 6.46 2k3hA20 LYS 432 HA 0.01 0.05 0.31 -0.75 4.32 3.94 2k3hA20 LYS 432 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 2k3hA20 LYS 432 HB3 0.01 0.07 -0.00 -0.04 1.79 1.82 2k3hA20 LYS 432 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2k3hA20 LYS 432 HG3 0.01 -0.11 0.01 -0.04 1.46 1.32 2k3hA20 LYS 432 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 2k3hA20 LYS 432 HD3 0.00 0.04 0.02 -0.04 1.68 1.71 2k3hA20 LYS 432 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2k3hA20 LYS 432 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 2k3hA20 SER 433 H 0.02 0.09 -0.02 -0.55 8.46 8.00 2k3hA20 SER 433 HA 0.01 0.24 0.61 -0.75 4.49 4.60 2k3hA20 SER 433 HB2 0.02 0.07 -0.18 -0.04 3.95 3.82 2k3hA20 SER 433 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 2k3hA20 ASN 434 H 0.03 0.19 -0.01 -0.55 8.53 8.19 2k3hA20 ASN 434 HA -0.01 0.08 0.41 -0.75 4.76 4.49 2k3hA20 ASN 434 HB2 -0.09 -0.00 0.17 -0.04 2.88 2.91 2k3hA20 ASN 434 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.80 2k3hA20 ASN 434 HD21 0.03 -0.15 -0.94 -0.04 7.03 5.94 2k3hA20 ASN 434 HD22 0.17 -0.04 -0.64 -0.04 7.74 7.18 2k3hA20 LYS 435 H 0.06 0.14 -1.29 -0.55 8.42 6.77 2k3hA20 LYS 435 HA 0.00 0.29 1.00 -0.75 4.32 4.86 2k3hA20 LYS 435 HB2 -0.22 0.01 -0.11 -0.04 1.87 1.51 2k3hA20 LYS 435 HB3 -0.87 -0.01 -0.06 -0.04 1.79 0.80 2k3hA20 LYS 435 HG2 -0.16 -0.14 -0.26 -0.04 1.46 0.85 2k3hA20 LYS 435 HG3 -0.08 0.03 -0.02 -0.04 1.46 1.35 2k3hA20 LYS 435 HD2 -0.11 -0.00 -0.05 -0.04 1.69 1.49 2k3hA20 LYS 435 HD3 -0.25 -0.03 -0.08 -0.04 1.68 1.28 2k3hA20 LYS 435 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2k3hA20 LYS 435 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.88 2k3hA20 LEU 436 H 0.07 0.55 0.24 -0.55 8.37 8.68 2k3hA20 LEU 436 HA -0.07 0.17 0.97 -0.75 4.35 4.66 2k3hA20 LEU 436 HB2 -0.24 -0.06 0.05 -0.04 1.64 1.34 2k3hA20 LEU 436 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.42 2k3hA20 LEU 436 HG -0.25 0.08 -0.30 -0.04 1.64 1.13 2k3hA20 LEU 436 HD13 -1.06 -0.03 -0.07 -0.04 0.93 -0.28 2k3hA20 LEU 436 HD23 -0.12 -0.00 0.09 -0.04 0.89 0.82 2k3hA20 ARG 437 H -0.04 0.18 0.18 -0.55 8.46 8.23 2k3hA20 ARG 437 HA -0.01 0.08 0.98 -0.75 4.34 4.63 2k3hA20 ARG 437 HB2 0.02 0.11 0.06 -0.04 1.90 2.05 2k3hA20 ARG 437 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2k3hA20 ARG 437 HG2 -0.02 -0.08 0.20 -0.04 1.67 1.72 2k3hA20 ARG 437 HG3 -0.01 0.07 -0.07 -0.04 1.67 1.61 2k3hA20 ARG 437 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2k3hA20 ARG 437 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2k3hA20 THR 438 H -0.02 0.72 0.43 -0.55 8.28 8.86 2k3hA20 THR 438 HA -0.03 0.06 0.60 -0.75 4.39 4.27 2k3hA20 THR 438 HB -0.20 -0.12 0.18 -0.04 4.32 4.15 2k3hA20 THR 438 HG23 -0.13 -0.06 0.07 -0.04 1.22 1.06 2k3hA20 LYS 439 H 0.07 0.04 0.16 -0.55 8.42 8.13 2k3hA20 LYS 439 HA 0.07 0.11 0.48 -0.75 4.32 4.22 2k3hA20 LYS 439 HB2 0.18 -0.02 0.11 -0.04 1.87 2.10 2k3hA20 LYS 439 HB3 0.12 0.05 0.02 -0.04 1.79 1.95 2k3hA20 LYS 439 HG2 0.05 0.03 0.05 -0.04 1.46 1.55 2k3hA20 LYS 439 HG3 0.05 -0.04 0.05 -0.04 1.46 1.49 2k3hA20 LYS 439 HD2 0.05 -0.01 0.03 -0.04 1.69 1.73 2k3hA20 LYS 439 HD3 0.09 0.04 0.04 -0.04 1.68 1.80 2k3hA20 LYS 439 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2k3hA20 LYS 439 HE3 0.07 0.02 0.01 -0.04 2.99 3.04 2k3hA20 THR 440 H 0.09 0.14 0.15 -0.55 8.28 8.11 2k3hA20 THR 440 HA 0.30 0.24 0.99 -0.75 4.39 5.16 2k3hA20 THR 440 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 2k3hA20 THR 440 HG23 0.09 0.03 -0.28 -0.04 1.22 1.02 2k3hA20 LEU 441 H 0.27 0.50 0.23 -0.55 8.37 8.83 2k3hA20 LEU 441 HA 0.05 0.09 0.70 -0.75 4.35 4.43 2k3hA20 LEU 441 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 2k3hA20 LEU 441 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.57 2k3hA20 LEU 441 HG -0.02 0.02 0.01 -0.04 1.64 1.60 2k3hA20 LEU 441 HD13 0.16 0.01 -0.28 -0.04 0.93 0.78 2k3hA20 LEU 441 HD23 -0.32 -0.00 -0.09 -0.04 0.89 0.44 2k3hA20 ARG 442 H 0.00 0.14 0.19 -0.55 8.46 8.24 2k3hA20 ARG 442 HA 0.02 0.14 1.01 -0.75 4.34 4.76 2k3hA20 ARG 442 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2k3hA20 ARG 442 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 2k3hA20 ARG 442 HG2 0.00 -0.05 0.15 -0.04 1.67 1.73 2k3hA20 ARG 442 HG3 -0.00 0.05 -0.14 -0.04 1.67 1.53 2k3hA20 ARG 442 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2k3hA20 ARG 442 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2k3hA20 ASN 443 H 0.01 0.06 0.22 -0.55 8.53 8.27 2k3hA20 ASN 443 HA -0.01 -0.31 0.57 -0.75 4.76 4.26 2k3hA20 ASN 443 HB2 -0.01 0.07 -0.08 -0.04 2.88 2.82 2k3hA20 ASN 443 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 2k3hA20 ASN 443 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2k3hA20 ASN 443 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 2k3hA20 THR 444 H -0.01 0.26 0.12 -0.55 8.28 8.10 2k3hA20 THR 444 HA -0.04 0.15 0.64 -0.75 4.39 4.38 2k3hA20 THR 444 HB -0.08 0.22 -0.19 -0.04 4.32 4.23 2k3hA20 THR 444 HG23 -0.06 0.01 -0.37 -0.04 1.22 0.77 2k3hA20 ARG 445 H -0.06 -0.08 0.12 -0.55 8.46 7.89 2k3hA20 ARG 445 HA -0.02 0.19 0.56 -0.75 4.34 4.32 2k3hA20 ARG 445 HB2 -0.01 0.07 0.07 -0.04 1.90 1.99 2k3hA20 ARG 445 HB3 -0.01 0.09 -0.15 -0.04 1.80 1.69 2k3hA20 ARG 445 HG2 -0.03 -0.05 -0.13 -0.04 1.67 1.42 2k3hA20 ARG 445 HG3 -0.03 0.01 -0.17 -0.04 1.67 1.43 2k3hA20 ARG 445 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.10 2k3hA20 ARG 445 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 2k3hA20 ASN 446 H -0.09 -0.23 0.03 -0.55 8.53 7.70 2k3hA20 ASN 446 HA -0.08 0.15 0.45 -0.75 4.76 4.52 2k3hA20 ASN 446 HB2 -0.04 0.03 -0.06 -0.04 2.88 2.78 2k3hA20 ASN 446 HB3 -0.06 -0.03 0.11 -0.04 2.79 2.78 2k3hA20 ASN 446 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.85 2k3hA20 ASN 446 HD22 -0.10 -0.04 -0.09 -0.04 7.74 7.46 2k3hA20 PRO 447 HA -0.26 0.12 0.57 -0.51 4.44 4.35 2k3hA20 PRO 447 HB2 -0.76 0.08 -0.13 -0.04 2.28 1.43 2k3hA20 PRO 447 HB3 -0.30 0.04 -0.00 -0.04 2.02 1.72 2k3hA20 PRO 447 HG2 -1.04 0.00 -0.06 -0.04 2.03 0.90 2k3hA20 PRO 447 HG3 -0.29 0.08 -0.12 -0.04 2.03 1.66 2k3hA20 PRO 447 HD2 -0.24 0.14 0.00 -0.04 3.68 3.54 2k3hA20 PRO 447 HD3 -0.16 -0.03 -0.11 -0.04 3.65 3.31 2k3hA20 VAL 448 H -0.29 0.21 0.17 -0.55 8.24 7.77 2k3hA20 VAL 448 HA -0.20 0.05 1.07 -0.75 4.13 4.29 2k3hA20 VAL 448 HB -0.10 -0.00 0.17 -0.04 2.12 2.15 2k3hA20 VAL 448 HG13 0.00 0.06 -0.11 -0.04 0.97 0.88 2k3hA20 VAL 448 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.69 2k3hA20 TRP 449 H 0.12 0.22 0.15 -0.55 7.97 7.91 2k3hA20 TRP 449 HA 0.02 0.10 0.55 -0.75 4.62 4.54 2k3hA20 TRP 449 HB2 0.04 0.01 -0.04 -0.04 3.23 3.19 2k3hA20 TRP 449 HB3 0.03 -0.06 -0.02 -0.04 3.23 3.13 2k3hA20 TRP 449 HD1 0.03 0.02 -0.05 -0.04 7.22 7.18 2k3hA20 TRP 449 HE1 0.04 0.14 -0.08 -0.04 10.20 10.26 2k3hA20 TRP 449 HE3 0.04 -0.02 -0.28 -0.04 7.59 7.29 2k3hA20 TRP 449 HZ2 -0.02 -0.00 -0.31 -0.04 7.44 7.08 2k3hA20 TRP 449 HZ3 0.03 0.00 -0.25 -0.04 7.13 6.88 2k3hA20 TRP 449 HH2 -0.01 0.01 -0.15 -0.04 7.19 7.01 2k3hA20 ASN 450 H 0.26 0.39 0.30 -0.55 8.53 8.94 2k3hA20 ASN 450 HA 0.12 -0.01 0.36 -0.75 4.76 4.48 2k3hA20 ASN 450 HB2 0.07 -0.04 -0.06 -0.04 2.88 2.81 2k3hA20 ASN 450 HB3 0.07 0.15 -0.11 -0.04 2.79 2.86 2k3hA20 ASN 450 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.00 2k3hA20 ASN 450 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.67 2k3hA20 GLU 451 H 0.18 0.32 -0.08 -0.55 8.60 8.47 2k3hA20 GLU 451 HA 0.08 0.19 0.89 -0.75 4.29 4.70 2k3hA20 GLU 451 HB2 0.15 0.13 -0.06 -0.04 2.09 2.26 2k3hA20 GLU 451 HB3 0.07 -0.11 0.04 -0.04 1.99 1.96 2k3hA20 GLU 451 HG2 0.02 -0.03 -0.31 -0.04 2.34 1.98 2k3hA20 GLU 451 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2k3hA20 THR 452 H 0.04 0.21 0.12 -0.55 8.28 8.09 2k3hA20 THR 452 HA 0.04 0.22 0.90 -0.75 4.39 4.80 2k3hA20 THR 452 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 2k3hA20 THR 452 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.96 2k3hA20 LEU 453 H 0.01 0.78 0.34 -0.55 8.37 8.95 2k3hA20 LEU 453 HA -0.05 0.12 0.79 -0.75 4.35 4.46 2k3hA20 LEU 453 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 2k3hA20 LEU 453 HB3 -0.13 0.02 -0.04 -0.04 1.64 1.45 2k3hA20 LEU 453 HG -0.04 -0.07 -0.23 -0.04 1.64 1.26 2k3hA20 LEU 453 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2k3hA20 LEU 453 HD23 -0.08 0.05 -0.15 -0.04 0.89 0.67 2k3hA20 GLN 454 H -0.06 0.21 0.19 -0.55 8.47 8.26 2k3hA20 GLN 454 HA 0.04 0.21 1.02 -0.75 4.36 4.88 2k3hA20 GLN 454 HB2 0.03 0.00 -0.11 -0.04 2.15 2.03 2k3hA20 GLN 454 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2k3hA20 GLN 454 HG2 0.22 -0.06 -0.42 -0.04 2.40 2.11 2k3hA20 GLN 454 HG3 0.12 0.01 -0.23 -0.04 2.39 2.26 2k3hA20 GLN 454 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 2k3hA20 GLN 454 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.56 2k3hA20 TYR 455 H 0.16 0.80 0.25 -0.55 8.29 8.95 2k3hA20 TYR 455 HA -0.07 0.19 0.90 -0.75 4.56 4.83 2k3hA20 TYR 455 HB2 0.00 0.08 0.15 -0.04 3.06 3.25 2k3hA20 TYR 455 HB3 -0.04 -0.07 0.02 -0.04 2.98 2.85 2k3hA20 TYR 455 HD2 -0.07 0.00 -0.10 -0.04 7.15 6.94 2k3hA20 TYR 455 HE2 -0.04 0.11 -0.11 -0.04 6.85 6.77 2k3hA20 HIS 456 H -0.42 0.26 0.07 -0.55 8.41 7.78 2k3hA20 HIS 456 HA 0.08 0.09 0.86 -0.75 4.63 4.91 2k3hA20 HIS 456 HB2 0.04 0.05 -0.00 -0.04 3.26 3.32 2k3hA20 HIS 456 HB3 0.04 -0.00 0.02 -0.04 3.20 3.21 2k3hA20 HIS 456 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 2k3hA20 HIS 456 HE1 -0.05 0.07 0.08 -0.04 7.75 7.81 2k3hA20 GLY 457 H 0.10 0.29 0.32 -0.55 8.43 8.60 2k3hA20 GLY 457 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 2k3hA20 GLY 457 HA3 0.01 0.17 0.85 -0.51 4.01 4.53 2k3hA20 ILE 458 H 0.06 0.06 0.20 -0.55 8.25 8.01 2k3hA20 ILE 458 HA -0.02 0.06 0.63 -0.75 4.18 4.09 2k3hA20 ILE 458 HB 0.03 0.05 0.05 -0.04 1.89 1.98 2k3hA20 ILE 458 HG12 0.05 0.09 -0.13 -0.04 1.49 1.46 2k3hA20 ILE 458 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.13 2k3hA20 ILE 458 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.69 2k3hA20 ILE 458 HD13 -0.12 0.00 -0.21 -0.04 0.88 0.51 2k3hA20 THR 459 H -0.02 0.10 0.23 -0.55 8.28 8.04 2k3hA20 THR 459 HA 0.05 0.29 0.89 -0.75 4.39 4.87 2k3hA20 THR 459 HB 0.02 0.20 -0.05 -0.04 4.32 4.45 2k3hA20 THR 459 HG23 -0.01 -0.05 0.06 -0.04 1.22 1.18 2k3hA20 GLU 460 H 0.07 0.27 0.15 -0.55 8.60 8.54 2k3hA20 GLU 460 HA 0.02 0.09 0.32 -0.75 4.29 3.97 2k3hA20 GLU 460 HB2 0.06 -0.01 0.13 -0.04 2.09 2.22 2k3hA20 GLU 460 HB3 0.06 0.09 -0.02 -0.04 1.99 2.08 2k3hA20 GLU 460 HG2 0.20 -0.03 0.08 -0.04 2.34 2.55 2k3hA20 GLU 460 HG3 0.11 0.05 0.05 -0.04 2.34 2.50 2k3hA20 GLU 461 H 0.01 0.04 -0.44 -0.55 8.60 7.66 2k3hA20 GLU 461 HA -0.01 0.13 0.36 -0.75 4.29 4.01 2k3hA20 GLU 461 HB2 0.00 0.01 0.06 -0.04 2.09 2.11 2k3hA20 GLU 461 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2k3hA20 GLU 461 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 2k3hA20 GLU 461 HG3 -0.02 0.03 -0.14 -0.04 2.34 2.18 2k3hA20 ASP 462 H -0.03 0.19 -0.10 -0.55 8.40 7.91 2k3hA20 ASP 462 HA -0.05 0.13 0.51 -0.75 4.63 4.46 2k3hA20 ASP 462 HB2 -0.06 -0.13 0.22 -0.04 2.71 2.70 2k3hA20 ASP 462 HB3 -0.08 0.03 -0.01 -0.04 2.70 2.60 2k3hA20 MET 463 H -0.10 0.50 -0.14 -0.55 8.47 8.19 2k3hA20 MET 463 HA -0.17 0.00 0.29 -0.75 4.52 3.89 2k3hA20 MET 463 HB2 -0.17 0.10 0.02 -0.04 2.15 2.06 2k3hA20 MET 463 HB3 -0.37 0.10 -0.12 -0.04 2.03 1.60 2k3hA20 MET 463 HG2 -0.22 0.07 -0.27 -0.04 2.63 2.17 2k3hA20 MET 463 HG3 -0.75 -0.04 -0.26 -0.04 2.56 1.46 2k3hA20 MET 463 HE3 -0.91 0.02 -0.13 -0.04 2.10 1.03 2k3hA20 GLN 464 H -0.05 0.39 -0.39 -0.55 8.47 7.87 2k3hA20 GLN 464 HA -0.02 0.08 0.63 -0.75 4.36 4.30 2k3hA20 GLN 464 HB2 -0.01 0.01 0.06 -0.04 2.15 2.18 2k3hA20 GLN 464 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 2k3hA20 GLN 464 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 2k3hA20 GLN 464 HG3 -0.00 -0.01 0.19 -0.04 2.39 2.53 2k3hA20 GLN 464 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2k3hA20 GLN 464 HE22 0.04 0.05 0.01 -0.04 7.69 7.75 2k3hA20 ARG 465 H -0.05 0.10 -0.48 -0.55 8.46 7.48 2k3hA20 ARG 465 HA -0.03 0.15 0.93 -0.75 4.34 4.64 2k3hA20 ARG 465 HB2 -0.03 0.02 0.01 -0.04 1.90 1.87 2k3hA20 ARG 465 HB3 -0.04 -0.05 0.11 -0.04 1.80 1.78 2k3hA20 ARG 465 HG2 -0.04 0.00 -0.04 -0.04 1.67 1.56 2k3hA20 ARG 465 HG3 -0.03 -0.00 0.13 -0.04 1.67 1.73 2k3hA20 ARG 465 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2k3hA20 ARG 465 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 2k3hA20 LYS 466 H -0.06 0.72 0.21 -0.55 8.42 8.73 2k3hA20 LYS 466 HA -0.06 0.24 0.76 -0.75 4.32 4.51 2k3hA20 LYS 466 HB2 -0.09 0.09 0.03 -0.04 1.87 1.86 2k3hA20 LYS 466 HB3 -0.09 -0.09 -0.08 -0.04 1.79 1.48 2k3hA20 LYS 466 HG2 -0.08 0.16 -0.20 -0.04 1.46 1.30 2k3hA20 LYS 466 HG3 -0.07 -0.06 -0.09 -0.04 1.46 1.20 2k3hA20 LYS 466 HD2 -0.09 -0.11 -0.03 -0.04 1.69 1.42 2k3hA20 LYS 466 HD3 -0.13 -0.06 -0.12 -0.04 1.68 1.33 2k3hA20 LYS 466 HE2 -0.11 -0.01 -0.40 -0.04 2.99 2.43 2k3hA20 LYS 466 HE3 -0.08 0.13 0.06 -0.04 2.99 3.06 2k3hA20 THR 467 H -0.07 0.42 0.19 -0.55 8.28 8.27 2k3hA20 THR 467 HA -0.03 -0.04 1.09 -0.75 4.39 4.66 2k3hA20 THR 467 HB -0.07 0.09 0.18 -0.04 4.32 4.48 2k3hA20 THR 467 HG23 -0.05 -0.03 -0.30 -0.04 1.22 0.79 2k3hA20 LEU 468 H -0.00 0.35 0.29 -0.55 8.37 8.46 2k3hA20 LEU 468 HA -0.03 0.10 0.70 -0.75 4.35 4.37 2k3hA20 LEU 468 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.57 2k3hA20 LEU 468 HB3 0.01 -0.01 0.06 -0.04 1.64 1.65 2k3hA20 LEU 468 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2k3hA20 LEU 468 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 2k3hA20 LEU 468 HD23 -0.05 -0.02 -0.39 -0.04 0.89 0.39 2k3hA20 ARG 469 H -0.01 0.44 0.34 -0.55 8.46 8.67 2k3hA20 ARG 469 HA -0.03 0.20 1.06 -0.75 4.34 4.82 2k3hA20 ARG 469 HB2 -0.05 0.10 0.13 -0.04 1.90 2.03 2k3hA20 ARG 469 HB3 -0.05 0.02 0.06 -0.04 1.80 1.78 2k3hA20 ARG 469 HG2 0.03 -0.02 0.29 -0.04 1.67 1.94 2k3hA20 ARG 469 HG3 -0.01 -0.06 -0.25 -0.04 1.67 1.31 2k3hA20 ARG 469 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 2k3hA20 ARG 469 HD3 -0.10 0.03 -0.04 -0.04 3.22 3.06 2k3hA20 ILE 470 H -0.10 0.41 0.14 -0.55 8.25 8.15 2k3hA20 ILE 470 HA -0.12 0.19 0.92 -0.75 4.18 4.42 2k3hA20 ILE 470 HB -0.30 -0.04 0.12 -0.04 1.89 1.63 2k3hA20 ILE 470 HG12 -0.21 0.03 -0.31 -0.04 1.49 0.96 2k3hA20 ILE 470 HG13 -0.28 0.01 -0.23 -0.04 1.21 0.67 2k3hA20 ILE 470 HG23 -0.25 -0.00 -0.16 -0.04 0.93 0.48 2k3hA20 ILE 470 HD13 -0.88 -0.00 -0.17 -0.04 0.88 -0.21 2k3hA20 SER 471 H -0.07 0.62 0.25 -0.55 8.46 8.71 2k3hA20 SER 471 HA -0.04 0.14 0.99 -0.75 4.49 4.83 2k3hA20 SER 471 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 2k3hA20 SER 471 HB3 0.02 0.07 0.21 -0.04 3.93 4.18 2k3hA20 VAL 472 H -0.07 0.71 0.38 -0.55 8.24 8.72 2k3hA20 VAL 472 HA -0.32 0.14 0.91 -0.75 4.13 4.10 2k3hA20 VAL 472 HB -0.02 -0.05 0.21 -0.04 2.12 2.22 2k3hA20 VAL 472 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2k3hA20 VAL 472 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.65 2k3hA20 CYS 473 H -0.63 0.57 0.39 -0.55 8.50 8.29 2k3hA20 CYS 473 HA -0.35 -0.05 1.07 -0.75 4.58 4.49 2k3hA20 CYS 473 HB2 -0.62 -0.02 -0.09 -0.04 2.97 2.20 2k3hA20 CYS 473 HB3 -1.00 0.06 0.01 -0.04 2.97 2.00 2k3hA20 ASP 474 H -0.29 0.44 0.32 -0.55 8.40 8.32 2k3hA20 ASP 474 HA 0.06 0.13 1.01 -0.75 4.63 5.08 2k3hA20 ASP 474 HB2 -0.02 -0.01 -0.05 -0.04 2.71 2.59 2k3hA20 ASP 474 HB3 -0.07 0.16 0.18 -0.04 2.70 2.93 2k3hA20 GLU 475 H 0.17 0.63 0.33 -0.55 8.60 9.18 2k3hA20 GLU 475 HA 0.01 0.09 0.95 -0.75 4.29 4.59 2k3hA20 GLU 475 HB2 -0.11 -0.04 -0.04 -0.04 2.09 1.87 2k3hA20 GLU 475 HB3 -0.01 0.07 0.12 -0.04 1.99 2.12 2k3hA20 GLU 475 HG2 -0.12 -0.03 -0.05 -0.04 2.34 2.10 2k3hA20 GLU 475 HG3 -0.04 0.19 -0.08 -0.04 2.34 2.37 2k3hA20 ASP 476 H -0.03 0.21 0.13 -0.55 8.40 8.16 2k3hA20 ASP 476 HA -0.02 0.15 0.86 -0.75 4.63 4.86 2k3hA20 ASP 476 HB2 -0.05 0.27 0.23 -0.04 2.71 3.11 2k3hA20 ASP 476 HB3 -0.05 -0.16 0.22 -0.04 2.70 2.66 2k3hA20 LYS 477 H -0.10 0.05 0.16 -0.55 8.42 7.97 2k3hA20 LYS 477 HA -0.08 0.19 0.58 -0.75 4.32 4.26 2k3hA20 LYS 477 HB2 -0.35 -0.02 0.07 -0.04 1.87 1.53 2k3hA20 LYS 477 HB3 -0.85 -0.03 0.11 -0.04 1.79 0.98 2k3hA20 LYS 477 HG2 -0.10 0.06 0.02 -0.04 1.46 1.39 2k3hA20 LYS 477 HG3 -0.11 -0.06 -0.00 -0.04 1.46 1.24 2k3hA20 LYS 477 HD2 -0.15 -0.02 0.01 -0.04 1.69 1.48 2k3hA20 LYS 477 HD3 -0.27 0.03 0.01 -0.04 1.68 1.41 2k3hA20 LYS 477 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2k3hA20 LYS 477 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2k3hA20 PHE 478 H -0.45 0.13 0.09 -0.55 8.34 7.56 2k3hA20 PHE 478 HA 0.01 0.13 0.35 -0.75 4.62 4.36 2k3hA20 PHE 478 HB2 0.01 0.04 0.23 -0.04 3.15 3.39 2k3hA20 PHE 478 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2k3hA20 PHE 478 HD2 0.01 0.03 0.09 -0.04 7.28 7.37 2k3hA20 PHE 478 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 2k3hA20 PHE 478 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 2k3hA20 GLY 479 H -0.07 1.09 -0.19 -0.55 8.43 8.72 2k3hA20 GLY 479 HA2 0.03 0.18 0.83 -0.51 4.01 4.54 2k3hA20 GLY 479 HA3 -0.06 -0.12 0.28 -0.51 4.01 3.60 2k3hA20 HIS 480 H 0.06 0.04 0.14 -0.55 8.41 8.11 2k3hA20 HIS 480 HA 0.01 0.23 0.88 -0.75 4.63 5.01 2k3hA20 HIS 480 HB2 0.00 -0.00 -0.00 -0.04 3.26 3.22 2k3hA20 HIS 480 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 2k3hA20 HIS 480 HD2 0.02 -0.05 0.03 -0.04 6.97 6.93 2k3hA20 HIS 480 HE1 0.08 -0.03 0.05 -0.04 7.75 7.82 2k3hA20 ASN 481 H -1.45 0.22 0.22 -0.55 8.53 6.97 2k3hA20 ASN 481 HA -0.20 0.11 0.74 -0.75 4.76 4.67 2k3hA20 ASN 481 HB2 -0.24 0.11 0.14 -0.04 2.88 2.84 2k3hA20 ASN 481 HB3 -0.12 0.02 0.00 -0.04 2.79 2.66 2k3hA20 ASN 481 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.90 2k3hA20 ASN 481 HD22 0.05 -0.00 -0.06 -0.04 7.74 7.69 2k3hA20 GLU 482 H -0.20 0.41 0.21 -0.55 8.60 8.48 2k3hA20 GLU 482 HA -0.05 0.11 0.82 -0.75 4.29 4.41 2k3hA20 GLU 482 HB2 -0.05 -0.02 0.01 -0.04 2.09 2.00 2k3hA20 GLU 482 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 2k3hA20 GLU 482 HG2 -0.04 0.14 -0.15 -0.04 2.34 2.25 2k3hA20 GLU 482 HG3 -0.09 -0.17 -0.56 -0.04 2.34 1.47 2k3hA20 PHE 483 H 0.26 0.17 0.13 -0.55 8.34 8.35 2k3hA20 PHE 483 HA -0.06 -0.03 0.75 -0.75 4.62 4.54 2k3hA20 PHE 483 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 2k3hA20 PHE 483 HB3 -0.03 0.04 -0.10 -0.04 3.06 2.93 2k3hA20 PHE 483 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.13 2k3hA20 PHE 483 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.25 2k3hA20 PHE 483 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 2k3hA20 ILE 484 H -0.01 0.29 0.39 -0.55 8.25 8.36 2k3hA20 ILE 484 HA 0.04 0.13 0.55 -0.75 4.18 4.15 2k3hA20 ILE 484 HB 0.02 0.12 0.10 -0.04 1.89 2.08 2k3hA20 ILE 484 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 2k3hA20 ILE 484 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.97 2k3hA20 ILE 484 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 2k3hA20 ILE 484 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.67 2k3hA20 GLY 485 H 0.05 0.48 0.27 -0.55 8.43 8.69 2k3hA20 GLY 485 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 2k3hA20 GLY 485 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 2k3hA20 GLU 486 H 0.00 0.37 0.18 -0.55 8.60 8.61 2k3hA20 GLU 486 HA -0.03 0.27 1.08 -0.75 4.29 4.86 2k3hA20 GLU 486 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 2k3hA20 GLU 486 HB3 -0.01 -0.05 -0.10 -0.04 1.99 1.79 2k3hA20 GLU 486 HG2 -0.03 0.03 0.18 -0.04 2.34 2.48 2k3hA20 GLU 486 HG3 -0.04 0.03 -0.07 -0.04 2.34 2.22 2k3hA20 THR 487 H -0.07 0.44 0.29 -0.55 8.28 8.39 2k3hA20 THR 487 HA -0.04 0.20 0.95 -0.75 4.39 4.75 2k3hA20 THR 487 HB 0.10 0.05 0.06 -0.04 4.32 4.49 2k3hA20 THR 487 HG23 -0.07 0.03 -0.20 -0.04 1.22 0.94 2k3hA20 ARG 488 H -0.17 0.25 0.20 -0.55 8.46 8.19 2k3hA20 ARG 488 HA -0.02 0.24 0.91 -0.75 4.34 4.71 2k3hA20 ARG 488 HB2 -0.12 0.02 -0.07 -0.04 1.90 1.69 2k3hA20 ARG 488 HB3 -0.09 0.04 -0.16 -0.04 1.80 1.55 2k3hA20 ARG 488 HG2 -0.16 -0.06 0.03 -0.04 1.67 1.44 2k3hA20 ARG 488 HG3 -0.26 0.00 -0.02 -0.04 1.67 1.35 2k3hA20 ARG 488 HD2 -0.11 0.01 -0.09 -0.04 3.22 2.99 2k3hA20 ARG 488 HD3 -0.10 0.02 -0.10 -0.04 3.22 3.00 2k3hA20 PHE 489 H 0.04 0.56 0.20 -0.55 8.34 8.59 2k3hA20 PHE 489 HA -0.10 0.10 0.72 -0.75 4.62 4.59 2k3hA20 PHE 489 HB2 -0.15 0.02 -0.04 -0.04 3.15 2.93 2k3hA20 PHE 489 HB3 -0.17 0.02 -0.13 -0.04 3.06 2.73 2k3hA20 PHE 489 HD2 -0.28 -0.06 -0.30 -0.04 7.28 6.60 2k3hA20 PHE 489 HE2 -0.15 -0.04 -0.07 -0.04 7.38 7.07 2k3hA20 PHE 489 HZ 0.18 -0.04 -0.07 -0.04 7.32 7.36 2k3hA20 SER 490 H -0.00 0.18 0.11 -0.55 8.46 8.20 2k3hA20 SER 490 HA -0.01 0.17 0.78 -0.75 4.49 4.66 2k3hA20 SER 490 HB2 -0.03 0.00 0.12 -0.04 3.95 4.01 2k3hA20 SER 490 HB3 0.00 -0.05 0.13 -0.04 3.93 3.98 2k3hA20 LEU 491 H -0.02 0.42 0.39 -0.55 8.37 8.62 2k3hA20 LEU 491 HA 0.00 -0.06 0.31 -0.75 4.35 3.85 2k3hA20 LEU 491 HB2 -0.06 0.24 0.17 -0.04 1.64 1.95 2k3hA20 LEU 491 HB3 -0.11 -0.07 0.13 -0.04 1.64 1.55 2k3hA20 LEU 491 HG -0.03 -0.10 0.00 -0.04 1.64 1.46 2k3hA20 LEU 491 HD13 -0.09 -0.04 -0.25 -0.04 0.93 0.51 2k3hA20 LEU 491 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 2k3hA20 LYS 492 H -0.01 0.06 -0.47 -0.55 8.42 7.44 2k3hA20 LYS 492 HA -0.00 0.04 0.32 -0.75 4.32 3.93 2k3hA20 LYS 492 HB2 0.01 -0.03 -0.08 -0.04 1.87 1.74 2k3hA20 LYS 492 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 2k3hA20 LYS 492 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 2k3hA20 LYS 492 HG3 -0.01 -0.15 -0.07 -0.04 1.46 1.19 2k3hA20 LYS 492 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.55 2k3hA20 LYS 492 HD3 -0.01 0.13 0.09 -0.04 1.68 1.85 2k3hA20 LYS 492 HE2 -0.02 -0.11 -0.06 -0.04 2.99 2.76 2k3hA20 LYS 492 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.92 2k3hA20 LYS 493 H 0.05 0.65 -0.54 -0.55 8.42 8.03 2k3hA20 LYS 493 HA 0.09 0.05 0.48 -0.75 4.32 4.18 2k3hA20 LYS 493 HB2 0.13 0.10 0.03 -0.04 1.87 2.08 2k3hA20 LYS 493 HB3 0.18 -0.07 0.04 -0.04 1.79 1.91 2k3hA20 LYS 493 HG2 0.10 -0.01 0.01 -0.04 1.46 1.52 2k3hA20 LYS 493 HG3 0.06 -0.03 -0.04 -0.04 1.46 1.42 2k3hA20 LYS 493 HD2 0.06 -0.02 0.02 -0.04 1.69 1.72 2k3hA20 LYS 493 HD3 0.09 -0.08 0.07 -0.04 1.68 1.72 2k3hA20 LYS 493 HE2 0.22 0.01 0.00 -0.04 2.99 3.18 2k3hA20 LYS 493 HE3 0.20 -0.02 0.01 -0.04 2.99 3.14 2k3hA20 LEU 494 H 0.07 1.02 -0.13 -0.55 8.37 8.78 2k3hA20 LEU 494 HA 0.16 0.00 0.61 -0.75 4.35 4.37 2k3hA20 LEU 494 HB2 0.00 0.21 0.13 -0.04 1.64 1.94 2k3hA20 LEU 494 HB3 0.18 -0.08 -0.13 -0.04 1.64 1.57 2k3hA20 LEU 494 HG 0.07 -0.07 -0.09 -0.04 1.64 1.50 2k3hA20 LEU 494 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.95 2k3hA20 LEU 494 HD23 0.11 0.03 -0.24 -0.04 0.89 0.76 2k3hA20 LYS 495 H 0.16 0.12 0.12 -0.55 8.42 8.27 2k3hA20 LYS 495 HA 0.18 0.15 0.77 -0.75 4.32 4.66 2k3hA20 LYS 495 HB2 0.08 -0.04 0.07 -0.04 1.87 1.93 2k3hA20 LYS 495 HB3 0.05 0.07 -0.06 -0.04 1.79 1.81 2k3hA20 LYS 495 HG2 0.09 0.10 -0.25 -0.04 1.46 1.36 2k3hA20 LYS 495 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 2k3hA20 LYS 495 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2k3hA20 LYS 495 HD3 0.07 -0.03 0.04 -0.04 1.68 1.72 2k3hA20 LYS 495 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 2k3hA20 LYS 495 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 2k3hA20 ALA 496 H 0.07 0.14 0.10 -0.55 8.40 8.16 2k3hA20 ALA 496 HA -1.10 0.04 0.33 -0.75 4.34 2.86 2k3hA20 ALA 496 HB3 -0.25 -0.01 0.06 -0.04 1.41 1.17 2k3hA20 ASN 497 H -0.37 0.43 0.49 -0.55 8.53 8.54 2k3hA20 ASN 497 HA -0.09 -0.06 0.42 -0.75 4.76 4.27 2k3hA20 ASN 497 HB2 -0.07 0.26 0.07 -0.04 2.88 3.10 2k3hA20 ASN 497 HB3 -0.05 -0.00 0.25 -0.04 2.79 2.94 2k3hA20 ASN 497 HD21 -0.09 -0.20 0.14 -0.04 7.03 6.85 2k3hA20 ASN 497 HD22 -0.09 0.11 0.18 -0.04 7.74 7.90 2k3hA20 GLN 498 H -0.04 0.37 0.01 -0.55 8.47 8.26 2k3hA20 GLN 498 HA -0.00 0.15 0.90 -0.75 4.36 4.65 2k3hA20 GLN 498 HB2 0.02 0.07 -0.26 -0.04 2.15 1.95 2k3hA20 GLN 498 HB3 0.05 -0.08 -0.06 -0.04 2.02 1.89 2k3hA20 GLN 498 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.33 2k3hA20 GLN 498 HG3 0.00 -0.04 0.09 -0.04 2.39 2.40 2k3hA20 GLN 498 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2k3hA20 GLN 498 HE22 -0.01 -0.05 0.06 -0.04 7.69 7.65 2k3hA20 ARG 499 H 0.00 0.22 0.17 -0.55 8.46 8.30 2k3hA20 ARG 499 HA 0.04 0.33 1.14 -0.75 4.34 5.10 2k3hA20 ARG 499 HB2 0.01 -0.05 -0.08 -0.04 1.90 1.74 2k3hA20 ARG 499 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 2k3hA20 ARG 499 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.38 2k3hA20 ARG 499 HG3 0.03 0.07 -0.16 -0.04 1.67 1.57 2k3hA20 ARG 499 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.04 2k3hA20 ARG 499 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2k3hA20 LYS 500 H 0.03 0.55 0.30 -0.55 8.42 8.76 2k3hA20 LYS 500 HA -0.21 0.15 0.99 -0.75 4.32 4.50 2k3hA20 LYS 500 HB2 -0.02 0.00 -0.10 -0.04 1.87 1.72 2k3hA20 LYS 500 HB3 0.08 -0.03 0.06 -0.04 1.79 1.86 2k3hA20 LYS 500 HG2 -0.28 -0.00 -0.08 -0.04 1.46 1.06 2k3hA20 LYS 500 HG3 -0.99 0.08 -0.10 -0.04 1.46 0.40 2k3hA20 LYS 500 HD2 -0.19 0.02 0.13 -0.04 1.69 1.61 2k3hA20 LYS 500 HD3 -0.06 0.00 0.01 -0.04 1.68 1.58 2k3hA20 LYS 500 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2k3hA20 LYS 500 HE3 -0.26 0.04 0.05 -0.04 2.99 2.78 2k3hA20 ASN 501 H -0.41 0.21 0.20 -0.55 8.53 7.98 2k3hA20 ASN 501 HA -0.27 0.24 1.17 -0.75 4.76 5.14 2k3hA20 ASN 501 HB2 -0.14 -0.05 0.00 -0.04 2.88 2.65 2k3hA20 ASN 501 HB3 -0.22 -0.01 0.10 -0.04 2.79 2.62 2k3hA20 ASN 501 HD21 -0.17 -0.03 -0.26 -0.04 7.03 6.53 2k3hA20 ASN 501 HD22 -0.14 -0.03 -0.21 -0.04 7.74 7.32 2k3hA20 PHE 502 H -0.37 0.53 0.37 -0.55 8.34 8.33 2k3hA20 PHE 502 HA -0.22 0.17 0.95 -0.75 4.62 4.78 2k3hA20 PHE 502 HB2 -1.02 -0.03 0.00 -0.04 3.15 2.06 2k3hA20 PHE 502 HB3 -0.09 0.02 0.02 -0.04 3.06 2.96 2k3hA20 PHE 502 HD2 -0.21 0.04 -0.01 -0.04 7.28 7.06 2k3hA20 PHE 502 HE2 -0.00 0.06 -0.08 -0.04 7.38 7.32 2k3hA20 PHE 502 HZ 0.00 0.02 -0.14 -0.04 7.32 7.16 2k3hA20 ASN 503 H -0.00 0.22 0.10 -0.55 8.53 8.30 2k3hA20 ASN 503 HA -0.04 0.38 1.04 -0.75 4.76 5.39 2k3hA20 ASN 503 HB2 -0.06 -0.03 -0.09 -0.04 2.88 2.67 2k3hA20 ASN 503 HB3 -0.00 0.00 0.18 -0.04 2.79 2.93 2k3hA20 ASN 503 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.89 2k3hA20 ASN 503 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 2k3hA20 ILE 504 H 0.21 0.50 0.25 -0.55 8.25 8.66 2k3hA20 ILE 504 HA 0.12 0.18 0.86 -0.75 4.18 4.58 2k3hA20 ILE 504 HB 0.17 0.08 0.10 -0.04 1.89 2.20 2k3hA20 ILE 504 HG12 0.52 0.03 -0.08 -0.04 1.49 1.92 2k3hA20 ILE 504 HG13 0.41 -0.11 -0.18 -0.04 1.21 1.29 2k3hA20 ILE 504 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.96 2k3hA20 ILE 504 HD13 0.42 0.04 -0.21 -0.04 0.88 1.09 2k3hA20 CYS 505 H 0.10 0.13 0.19 -0.55 8.50 8.37 2k3hA20 CYS 505 HA 0.09 0.22 0.88 -0.75 4.58 5.02 2k3hA20 CYS 505 HB2 0.05 0.14 0.09 -0.04 2.97 3.21 2k3hA20 CYS 505 HB3 0.06 -0.03 0.13 -0.04 2.97 3.08 2k3hA20 LEU 506 H 0.08 0.37 0.15 -0.55 8.37 8.42 2k3hA20 LEU 506 HA 0.06 0.00 0.33 -0.75 4.35 3.99 2k3hA20 LEU 506 HB2 0.05 0.05 0.02 -0.04 1.64 1.73 2k3hA20 LEU 506 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.52 2k3hA20 LEU 506 HG 0.10 -0.02 -0.23 -0.04 1.64 1.46 2k3hA20 LEU 506 HD13 0.08 0.01 -0.21 -0.04 0.93 0.77 2k3hA20 LEU 506 HD23 0.06 -0.02 -0.26 -0.04 0.89 0.63 2k3hA20 GLU 507 H 0.01 0.34 0.29 -0.55 8.60 8.70 2k3hA20 GLU 507 HA 0.01 0.15 0.94 -0.75 4.29 4.63 2k3hA20 GLU 507 HB2 -0.01 0.06 0.03 -0.04 2.09 2.13 2k3hA20 GLU 507 HB3 -0.03 0.01 0.17 -0.04 1.99 2.10 2k3hA20 GLU 507 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 2k3hA20 GLU 507 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 2k3hA20 ARG 508 H -0.00 0.19 0.02 -0.55 8.46 8.12 2k3hA20 ARG 508 HA -0.03 0.02 0.47 -0.75 4.34 4.05 2k3hA20 ARG 508 HB2 -0.00 0.03 -0.18 -0.04 1.90 1.71 2k3hA20 ARG 508 HB3 0.00 0.06 0.06 -0.04 1.80 1.88 2k3hA20 ARG 508 HG2 -0.03 -0.02 -0.19 -0.04 1.67 1.38 2k3hA20 ARG 508 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.59 2k3hA20 ARG 508 HD2 0.02 -0.06 -0.18 -0.04 3.22 2.96 2k3hA20 ARG 508 HD3 0.02 0.07 -0.09 -0.04 3.22 3.18 2k3hA20 VAL 509 H -0.03 0.22 0.03 -0.55 8.24 7.91 2k3hA20 VAL 509 HA -0.02 0.07 0.52 -0.75 4.13 3.95 2k3hA20 VAL 509 HB -0.01 0.20 -0.07 -0.04 2.12 2.20 2k3hA20 VAL 509 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 2k3hA20 VAL 509 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2k3hA20 ILE 510 H -0.02 0.23 0.03 -0.55 8.25 7.94 2k3hA20 ILE 510 HA -0.02 0.22 0.55 -0.75 4.18 4.17 2k3hA20 ILE 510 HB -0.03 0.01 0.01 -0.04 1.89 1.84 2k3hA20 ILE 510 HG12 -0.04 0.24 -0.29 -0.04 1.49 1.36 2k3hA20 ILE 510 HG13 -0.04 -0.15 -0.53 -0.04 1.21 0.44 2k3hA20 ILE 510 HG23 -0.03 0.01 0.03 -0.04 0.93 0.91 2k3hA20 ILE 510 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72