============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 35.757 -3.082 56.202 -99.200 -91.000 TRP 9 1.040 36.852 -6.003 45.158 -99.200 -91.000 TRP6 9 1.020 37.854 -4.325 43.812 -99.200 -91.000 HIS 65 0.900 22.648 -21.430 39.568 -99.200 -91.000 PHE 68 1.000 25.290 -13.928 47.989 -99.200 -91.000 TRP 88 1.040 31.727 -12.637 47.619 -99.200 -91.000 TRP6 88 1.020 31.178 -11.146 45.856 -99.200 -91.000 TYR 90 0.840 32.773 -5.814 54.247 -99.200 -91.000 PHE 107 1.000 26.986 -5.014 50.313 -99.200 -91.000 TYR 114 0.840 13.778 -8.359 43.476 -99.200 -91.000 TYR 131 0.840 25.474 -6.590 20.648 -99.200 -91.000 PHE 146 1.000 17.279 -9.610 40.685 -99.200 -91.000 TYR 155 0.840 18.401 -13.043 51.779 -99.200 -91.000 PHE 159 1.000 25.287 -12.471 37.970 -99.200 -91.000 TRP 161 1.040 26.053 -13.405 30.210 -99.200 -91.000 TRP6 161 1.020 27.169 -13.990 32.212 -99.200 -91.000 TYR 167 0.840 26.918 -15.924 18.550 -99.200 -91.000 PHE 172 1.000 29.863 -17.139 27.848 -99.200 -91.000 PHE 179 1.000 24.523 -7.458 38.516 -99.200 -91.000 TYR 181 0.840 20.948 -6.939 43.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nobB1 THR 403 HA -0.01 -0.04 0.22 -0.75 4.39 3.80 1nobB1 THR 403 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 1nobB1 THR 403 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1nobB1 PRO 404 HA -0.01 -0.00 0.42 -0.51 4.44 4.34 1nobB1 PRO 404 HB2 -0.16 0.06 0.03 -0.04 2.28 2.17 1nobB1 PRO 404 HB3 -0.18 -0.02 0.16 -0.04 2.02 1.93 1nobB1 PRO 404 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 1nobB1 PRO 404 HG3 -0.05 0.02 0.07 -0.04 2.03 2.04 1nobB1 PRO 404 HD2 -0.06 0.08 0.13 -0.04 3.68 3.80 1nobB1 PRO 404 HD3 -0.03 0.11 0.17 -0.04 3.65 3.86 1nobB1 TYR 405 H -0.14 0.01 0.18 -0.55 8.29 7.79 1nobB1 TYR 405 HA -0.07 0.24 0.85 -0.75 4.56 4.83 1nobB1 TYR 405 HB2 -0.06 0.12 0.01 -0.04 3.06 3.09 1nobB1 TYR 405 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.89 1nobB1 TYR 405 HD2 -0.31 0.02 -0.24 -0.04 7.15 6.57 1nobB1 TYR 405 HE2 -0.57 -0.02 -0.06 -0.04 6.85 6.15 1nobB1 ASP 406 H 0.04 0.67 0.27 -0.55 8.40 8.83 1nobB1 ASP 406 HA -0.19 0.22 0.92 -0.75 4.63 4.82 1nobB1 ASP 406 HB2 -0.13 0.07 0.02 -0.04 2.71 2.63 1nobB1 ASP 406 HB3 -0.13 -0.00 0.29 -0.04 2.70 2.81 1nobB1 PRO 407 HA -0.10 0.07 0.39 -0.51 4.44 4.29 1nobB1 PRO 407 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1nobB1 PRO 407 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1nobB1 PRO 407 HG2 -0.07 0.02 0.03 -0.04 2.03 1.96 1nobB1 PRO 407 HG3 -0.16 0.05 0.06 -0.04 2.03 1.95 1nobB1 PRO 407 HD2 -0.24 0.13 0.31 -0.04 3.68 3.84 1nobB1 PRO 407 HD3 -0.60 0.19 0.10 -0.04 3.65 3.31 1nobB1 LEU 408 H 0.03 0.07 -0.44 -0.55 8.37 7.49 1nobB1 LEU 408 HA 0.20 0.20 0.84 -0.75 4.35 4.84 1nobB1 LEU 408 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 1nobB1 LEU 408 HB3 0.01 0.05 0.27 -0.04 1.64 1.93 1nobB1 LEU 408 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 1nobB1 LEU 408 HD13 -0.04 0.04 0.06 -0.04 0.93 0.95 1nobB1 LEU 408 HD23 -0.04 0.04 -0.01 -0.04 0.89 0.83 1nobB1 THR 409 H 0.12 0.45 -0.12 -0.55 8.28 8.19 1nobB1 THR 409 HA 0.06 0.37 1.27 -0.75 4.39 5.33 1nobB1 THR 409 HB -0.21 -0.07 0.17 -0.04 4.32 4.17 1nobB1 THR 409 HG23 -0.44 0.00 -0.24 -0.04 1.22 0.50 1nobB1 LEU 410 H -0.17 0.77 0.35 -0.55 8.37 8.76 1nobB1 LEU 410 HA -0.47 0.18 0.62 -0.75 4.35 3.92 1nobB1 LEU 410 HB2 -0.47 0.01 0.07 -0.04 1.64 1.21 1nobB1 LEU 410 HB3 -1.12 -0.01 -0.01 -0.04 1.64 0.45 1nobB1 LEU 410 HG -1.71 0.04 -0.19 -0.04 1.64 -0.26 1nobB1 LEU 410 HD13 -0.57 -0.00 -0.10 -0.04 0.93 0.22 1nobB1 LEU 410 HD23 -0.78 -0.01 -0.20 -0.04 0.89 -0.15 1nobB1 TRP 411 H -0.29 0.71 0.36 -0.55 7.97 8.21 1nobB1 TRP 411 HA -0.00 0.27 0.52 -0.75 4.62 4.66 1nobB1 TRP 411 HB2 0.07 0.02 0.23 -0.04 3.23 3.52 1nobB1 TRP 411 HB3 -0.02 0.06 -0.00 -0.04 3.23 3.23 1nobB1 TRP 411 HD1 -0.13 0.14 -0.23 -0.04 7.22 6.96 1nobB1 TRP 411 HE1 -0.01 0.42 -0.16 -0.04 10.20 10.41 1nobB1 TRP 411 HE3 0.04 0.02 -0.12 -0.04 7.59 7.50 1nobB1 TRP 411 HZ2 0.01 0.04 -0.13 -0.04 7.44 7.32 1nobB1 TRP 411 HZ3 0.03 0.00 -0.05 -0.04 7.13 7.07 1nobB1 TRP 411 HH2 0.02 0.02 0.03 -0.04 7.19 7.22 1nobB1 THR 412 H 0.24 0.26 0.22 -0.55 8.28 8.45 1nobB1 THR 412 HA 0.24 0.35 0.98 -0.75 4.39 5.21 1nobB1 THR 412 HB 0.12 0.05 0.32 -0.04 4.32 4.77 1nobB1 THR 412 HG23 0.54 0.01 0.01 -0.04 1.22 1.74 1nobB1 THR 413 H -1.38 -0.04 -0.22 -0.55 8.28 6.09 1nobB1 THR 413 HA -1.90 0.06 0.16 -0.75 4.39 1.96 1nobB1 THR 413 HB -0.39 0.07 0.06 -0.04 4.32 4.02 1nobB1 THR 413 HG23 -0.17 -0.03 -0.37 -0.04 1.22 0.61 1nobB1 PRO 414 HA -0.29 0.04 0.35 -0.51 4.44 4.03 1nobB1 PRO 414 HB2 -0.09 0.03 -0.01 -0.04 2.28 2.16 1nobB1 PRO 414 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1nobB1 PRO 414 HG2 -0.22 0.04 0.05 -0.04 2.03 1.87 1nobB1 PRO 414 HG3 -0.10 0.01 0.08 -0.04 2.03 1.97 1nobB1 PRO 414 HD2 -0.74 0.26 0.12 -0.04 3.68 3.28 1nobB1 PRO 414 HD3 -1.82 0.08 0.09 -0.04 3.65 1.95 1nobB1 ASP 415 H -0.23 0.09 -0.46 -0.55 8.40 7.25 1nobB1 ASP 415 HA -0.08 0.17 0.68 -0.75 4.63 4.63 1nobB1 ASP 415 HB2 -0.07 -0.02 -0.25 -0.04 2.71 2.33 1nobB1 ASP 415 HB3 -0.08 -0.05 0.06 -0.04 2.70 2.59 1nobB1 PRO 416 HA -0.07 0.04 0.46 -0.51 4.44 4.36 1nobB1 PRO 416 HB2 -0.03 -0.08 -0.02 -0.04 2.28 2.10 1nobB1 PRO 416 HB3 -0.03 0.01 0.18 -0.04 2.02 2.14 1nobB1 PRO 416 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 1nobB1 PRO 416 HG3 -0.13 0.37 0.02 -0.04 2.03 2.25 1nobB1 PRO 416 HD2 -0.06 0.00 -0.09 -0.04 3.68 3.49 1nobB1 PRO 416 HD3 -0.13 0.15 -0.32 -0.04 3.65 3.32 1nobB1 PRO 417 HA -0.02 0.08 0.51 -0.51 4.44 4.50 1nobB1 PRO 417 HB2 -0.01 0.10 0.04 -0.04 2.28 2.36 1nobB1 PRO 417 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.08 1nobB1 PRO 417 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.06 1nobB1 PRO 417 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 1nobB1 PRO 417 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1nobB1 PRO 417 HD3 -0.04 0.10 0.26 -0.04 3.65 3.93 1nobB1 PRO 418 HA -0.01 0.00 0.32 -0.51 4.44 4.24 1nobB1 PRO 418 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 1nobB1 PRO 418 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 1nobB1 PRO 418 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1nobB1 PRO 418 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.00 1nobB1 PRO 418 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 1nobB1 PRO 418 HD3 -0.02 0.10 0.19 -0.04 3.65 3.89 1nobB1 ASN 419 H -0.01 0.26 0.47 -0.55 8.53 8.71 1nobB1 ASN 419 HA -0.00 0.18 0.94 -0.75 4.76 5.12 1nobB1 ASN 419 HB2 0.01 -0.11 0.25 -0.04 2.88 2.99 1nobB1 ASN 419 HB3 0.00 0.18 -0.01 -0.04 2.79 2.92 1nobB1 ASN 419 HD21 0.01 0.46 0.20 -0.04 7.03 7.66 1nobB1 ASN 419 HD22 0.01 0.05 0.11 -0.04 7.74 7.87 1nobB1 CYS 420 H -0.00 0.35 0.32 -0.55 8.50 8.61 1nobB1 CYS 420 HA -0.01 0.45 1.10 -0.75 4.58 5.36 1nobB1 CYS 420 HB2 0.01 -0.10 -0.01 -0.04 2.97 2.82 1nobB1 CYS 420 HB3 0.00 0.05 -0.13 -0.04 2.97 2.85 1nobB1 SER 421 H -0.01 0.59 0.14 -0.55 8.46 8.64 1nobB1 SER 421 HA -0.00 0.06 0.95 -0.75 4.49 4.74 1nobB1 SER 421 HB2 -0.01 0.18 0.16 -0.04 3.95 4.25 1nobB1 SER 421 HB3 -0.01 0.02 -0.14 -0.04 3.93 3.77 1nobB1 LEU 422 H -0.00 0.06 -0.01 -0.55 8.37 7.87 1nobB1 LEU 422 HA 0.00 0.21 0.65 -0.75 4.35 4.46 1nobB1 LEU 422 HB2 -0.02 -0.13 0.07 -0.04 1.64 1.52 1nobB1 LEU 422 HB3 -0.02 0.10 0.03 -0.04 1.64 1.71 1nobB1 LEU 422 HG 0.01 -0.08 -0.16 -0.04 1.64 1.37 1nobB1 LEU 422 HD13 0.01 0.01 -0.12 -0.04 0.93 0.80 1nobB1 LEU 422 HD23 0.02 0.07 -0.08 -0.04 0.89 0.86 1nobB1 ILE 423 H -0.01 -0.10 0.13 -0.55 8.25 7.71 1nobB1 ILE 423 HA -0.01 0.27 0.86 -0.75 4.18 4.54 1nobB1 ILE 423 HB -0.02 -0.11 0.09 -0.04 1.89 1.81 1nobB1 ILE 423 HG12 -0.03 0.13 -0.07 -0.04 1.49 1.48 1nobB1 ILE 423 HG13 -0.03 -0.08 -0.29 -0.04 1.21 0.76 1nobB1 ILE 423 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1nobB1 ILE 423 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 1nobB1 GLN 424 H -0.01 -0.00 0.17 -0.55 8.47 8.08 1nobB1 GLN 424 HA -0.01 0.26 0.75 -0.75 4.36 4.61 1nobB1 GLN 424 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1nobB1 GLN 424 HB3 -0.01 0.07 -0.06 -0.04 2.02 1.99 1nobB1 GLN 424 HG2 -0.01 -0.12 -0.05 -0.04 2.40 2.18 1nobB1 GLN 424 HG3 -0.00 0.07 -0.16 -0.04 2.39 2.25 1nobB1 GLN 424 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 1nobB1 GLN 424 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1nobB1 GLU 425 H -0.00 0.16 0.07 -0.55 8.60 8.28 1nobB1 GLU 425 HA -0.01 -0.02 0.34 -0.75 4.29 3.85 1nobB1 GLU 425 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1nobB1 GLU 425 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 1nobB1 GLU 425 HG2 -0.00 0.04 -0.35 -0.04 2.34 1.98 1nobB1 GLU 425 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.10 1nobB1 LEU 426 H -0.00 0.08 0.02 -0.55 8.37 7.92 1nobB1 LEU 426 HA -0.00 0.00 0.12 -0.75 4.35 3.71 1nobB1 LEU 426 HB2 -0.00 0.18 -0.06 -0.04 1.64 1.72 1nobB1 LEU 426 HB3 -0.01 0.02 0.08 -0.04 1.64 1.70 1nobB1 LEU 426 HG -0.00 -0.12 -0.22 -0.04 1.64 1.26 1nobB1 LEU 426 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 1nobB1 LEU 426 HD23 -0.00 0.07 -0.26 -0.04 0.89 0.66 1nobB1 ASP 427 H -0.00 0.25 0.23 -0.55 8.40 8.32 1nobB1 ASP 427 HA -0.00 0.20 0.71 -0.75 4.63 4.78 1nobB1 ASP 427 HB2 -0.00 -0.08 0.14 -0.04 2.71 2.72 1nobB1 ASP 427 HB3 -0.00 0.03 -0.15 -0.04 2.70 2.54 1nobB1 ALA 428 H -0.00 0.32 0.09 -0.55 8.40 8.25 1nobB1 ALA 428 HA 0.01 0.25 0.86 -0.75 4.34 4.70 1nobB1 ALA 428 HB3 0.02 -0.00 -0.11 -0.04 1.41 1.28 1nobB1 LYS 429 H -0.01 0.66 0.21 -0.55 8.42 8.72 1nobB1 LYS 429 HA -0.01 0.04 0.93 -0.75 4.32 4.52 1nobB1 LYS 429 HB2 -0.02 -0.03 -0.10 -0.04 1.87 1.68 1nobB1 LYS 429 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.84 1nobB1 LYS 429 HG2 -0.03 -0.03 -0.26 -0.04 1.46 1.10 1nobB1 LYS 429 HG3 -0.03 0.13 -0.42 -0.04 1.46 1.10 1nobB1 LYS 429 HD2 -0.04 -0.11 -0.08 -0.04 1.69 1.42 1nobB1 LYS 429 HD3 -0.04 0.32 -0.07 -0.04 1.68 1.85 1nobB1 LYS 429 HE2 -0.02 -0.07 -0.17 -0.04 2.99 2.69 1nobB1 LYS 429 HE3 -0.02 -0.08 -0.12 -0.04 2.99 2.72 1nobB1 LEU 430 H -0.00 0.12 0.05 -0.55 8.37 7.99 1nobB1 LEU 430 HA -0.01 0.28 0.89 -0.75 4.35 4.75 1nobB1 LEU 430 HB2 0.01 -0.08 -0.08 -0.04 1.64 1.45 1nobB1 LEU 430 HB3 0.00 -0.01 0.07 -0.04 1.64 1.67 1nobB1 LEU 430 HG 0.02 0.00 -0.50 -0.04 1.64 1.13 1nobB1 LEU 430 HD13 -0.01 0.04 -0.13 -0.04 0.93 0.79 1nobB1 LEU 430 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1nobB1 THR 431 H -0.00 0.57 0.31 -0.55 8.28 8.61 1nobB1 THR 431 HA 0.03 0.22 0.88 -0.75 4.39 4.77 1nobB1 THR 431 HB 0.01 -0.10 0.14 -0.04 4.32 4.33 1nobB1 THR 431 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1nobB1 LEU 432 H 0.20 0.21 0.12 -0.55 8.37 8.35 1nobB1 LEU 432 HA 0.24 0.35 1.04 -0.75 4.35 5.23 1nobB1 LEU 432 HB2 0.12 -0.01 -0.24 -0.04 1.64 1.48 1nobB1 LEU 432 HB3 0.37 -0.03 -0.03 -0.04 1.64 1.91 1nobB1 LEU 432 HG 0.61 -0.02 -0.49 -0.04 1.64 1.71 1nobB1 LEU 432 HD13 0.40 0.04 -0.15 -0.04 0.93 1.18 1nobB1 LEU 432 HD23 0.14 -0.01 -0.20 -0.04 0.89 0.78 1nobB1 CYS 433 H 0.31 0.59 0.27 -0.55 8.50 9.12 1nobB1 CYS 433 HA 0.40 0.22 1.12 -0.75 4.58 5.57 1nobB1 CYS 433 HB2 0.40 -0.03 -0.07 -0.04 2.97 3.23 1nobB1 CYS 433 HB3 0.23 -0.04 0.18 -0.04 2.97 3.30 1nobB1 LEU 434 H 0.20 0.75 0.27 -0.55 8.37 9.05 1nobB1 LEU 434 HA 0.13 0.19 0.97 -0.75 4.35 4.88 1nobB1 LEU 434 HB2 0.26 -0.07 0.10 -0.04 1.64 1.88 1nobB1 LEU 434 HB3 0.32 0.06 -0.06 -0.04 1.64 1.92 1nobB1 LEU 434 HG 0.66 -0.07 -0.33 -0.04 1.64 1.85 1nobB1 LEU 434 HD13 0.63 0.01 -0.15 -0.04 0.93 1.38 1nobB1 LEU 434 HD23 0.46 0.04 -0.18 -0.04 0.89 1.18 1nobB1 THR 435 H 0.03 0.56 0.27 -0.55 8.28 8.59 1nobB1 THR 435 HA 0.15 0.36 1.20 -0.75 4.39 5.35 1nobB1 THR 435 HB -0.00 -0.01 0.03 -0.04 4.32 4.30 1nobB1 THR 435 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1nobB1 LYS 436 H 0.08 0.55 0.35 -0.55 8.42 8.85 1nobB1 LYS 436 HA -0.14 0.18 1.04 -0.75 4.32 4.64 1nobB1 LYS 436 HB2 -0.73 0.03 -0.01 -0.04 1.87 1.12 1nobB1 LYS 436 HB3 -0.26 -0.09 0.23 -0.04 1.79 1.63 1nobB1 LYS 436 HG2 -0.20 -0.18 -0.20 -0.04 1.46 0.84 1nobB1 LYS 436 HG3 -0.28 0.16 -0.03 -0.04 1.46 1.27 1nobB1 LYS 436 HD2 -0.68 0.01 -0.08 -0.04 1.69 0.90 1nobB1 LYS 436 HD3 -0.31 -0.10 -0.00 -0.04 1.68 1.23 1nobB1 LYS 436 HE2 -0.19 -0.15 0.01 -0.04 2.99 2.62 1nobB1 LYS 436 HE3 -0.16 -0.08 -0.04 -0.04 2.99 2.67 1nobB1 ASN 437 H -0.11 0.94 0.36 -0.55 8.53 9.17 1nobB1 ASN 437 HA -0.07 0.08 0.87 -0.75 4.76 4.89 1nobB1 ASN 437 HB2 -0.06 -0.03 -0.01 -0.04 2.88 2.74 1nobB1 ASN 437 HB3 -0.08 0.14 0.18 -0.04 2.79 2.99 1nobB1 ASN 437 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 1nobB1 ASN 437 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 1nobB1 GLY 438 H -0.09 0.18 -0.05 -0.55 8.43 7.92 1nobB1 GLY 438 HA2 -0.07 0.04 0.33 -0.51 4.01 3.80 1nobB1 GLY 438 HA3 -0.06 0.04 0.55 -0.51 4.01 4.03 1nobB1 SER 439 H -0.05 0.11 0.18 -0.55 8.46 8.15 1nobB1 SER 439 HA -0.07 0.11 0.37 -0.75 4.49 4.15 1nobB1 SER 439 HB2 -0.04 -0.00 0.13 -0.04 3.95 3.99 1nobB1 SER 439 HB3 -0.04 -0.03 0.22 -0.04 3.93 4.04 1nobB1 ILE 440 H -0.08 0.33 -1.00 -0.55 8.25 6.94 1nobB1 ILE 440 HA -0.10 0.34 1.13 -0.75 4.18 4.80 1nobB1 ILE 440 HB -0.07 0.03 -0.01 -0.04 1.89 1.80 1nobB1 ILE 440 HG12 -0.04 0.07 -0.27 -0.04 1.49 1.22 1nobB1 ILE 440 HG13 -0.05 -0.18 -0.51 -0.04 1.21 0.43 1nobB1 ILE 440 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1nobB1 ILE 440 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1nobB1 VAL 441 H -0.34 0.48 0.26 -0.55 8.24 8.09 1nobB1 VAL 441 HA -0.18 0.26 1.22 -0.75 4.13 4.67 1nobB1 VAL 441 HB -0.76 -0.00 0.09 -0.04 2.12 1.41 1nobB1 VAL 441 HG13 -0.24 -0.01 -0.25 -0.04 0.97 0.43 1nobB1 VAL 441 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 1nobB1 ASN 442 H -0.14 0.36 0.27 -0.55 8.53 8.48 1nobB1 ASN 442 HA -0.21 0.12 0.89 -0.75 4.76 4.81 1nobB1 ASN 442 HB2 -0.08 -0.03 0.17 -0.04 2.88 2.91 1nobB1 ASN 442 HB3 -0.08 0.01 0.03 -0.04 2.79 2.71 1nobB1 ASN 442 HD21 -0.06 -0.00 -0.06 -0.04 7.03 6.87 1nobB1 ASN 442 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.62 1nobB1 GLY 443 H -0.50 0.73 0.45 -0.55 8.43 8.56 1nobB1 GLY 443 HA2 -0.11 0.31 1.19 -0.51 4.01 4.90 1nobB1 GLY 443 HA3 -0.62 -0.02 0.35 -0.51 4.01 3.21 1nobB1 ILE 444 H 0.15 0.45 0.34 -0.55 8.25 8.64 1nobB1 ILE 444 HA 0.27 0.32 0.95 -0.75 4.18 4.97 1nobB1 ILE 444 HB 0.15 -0.05 0.04 -0.04 1.89 1.99 1nobB1 ILE 444 HG12 0.09 0.03 -0.20 -0.04 1.49 1.37 1nobB1 ILE 444 HG13 0.06 -0.07 -0.42 -0.04 1.21 0.74 1nobB1 ILE 444 HG23 0.13 -0.01 -0.26 -0.04 0.93 0.75 1nobB1 ILE 444 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.80 1nobB1 VAL 445 H 0.27 0.82 0.39 -0.55 8.24 9.17 1nobB1 VAL 445 HA 0.12 0.44 1.15 -0.75 4.13 5.09 1nobB1 VAL 445 HB -0.11 -0.05 -0.13 -0.04 2.12 1.79 1nobB1 VAL 445 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.73 1nobB1 VAL 445 HG23 -0.20 0.00 -0.10 -0.04 0.95 0.61 1nobB1 SER 446 H 0.02 0.53 0.37 -0.55 8.46 8.83 1nobB1 SER 446 HA -0.08 0.22 0.69 -0.75 4.49 4.56 1nobB1 SER 446 HB2 -0.09 0.08 -0.07 -0.04 3.95 3.83 1nobB1 SER 446 HB3 -0.01 -0.04 -0.19 -0.04 3.93 3.66 1nobB1 LEU 447 H -0.36 0.20 0.11 -0.55 8.37 7.78 1nobB1 LEU 447 HA -0.11 0.33 0.89 -0.75 4.35 4.71 1nobB1 LEU 447 HB2 -0.16 0.03 -0.26 -0.04 1.64 1.21 1nobB1 LEU 447 HB3 -0.64 -0.03 0.01 -0.04 1.64 0.94 1nobB1 LEU 447 HG 0.08 0.00 -0.33 -0.04 1.64 1.35 1nobB1 LEU 447 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 1nobB1 LEU 447 HD23 0.20 -0.01 -0.21 -0.04 0.89 0.83 1nobB1 VAL 448 H -0.08 0.45 0.23 -0.55 8.24 8.29 1nobB1 VAL 448 HA -0.16 0.23 1.24 -0.75 4.13 4.68 1nobB1 VAL 448 HB -0.12 -0.00 0.03 -0.04 2.12 1.99 1nobB1 VAL 448 HG13 -0.06 0.01 0.06 -0.04 0.97 0.93 1nobB1 VAL 448 HG23 -0.07 0.05 -0.07 -0.04 0.95 0.81 1nobB1 GLY 449 H -0.01 0.74 0.35 -0.55 8.43 8.97 1nobB1 GLY 449 HA2 0.03 0.02 0.76 -0.51 4.01 4.31 1nobB1 GLY 449 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 1nobB1 VAL 450 H 0.01 0.32 0.29 -0.55 8.24 8.30 1nobB1 VAL 450 HA -0.01 0.24 0.88 -0.75 4.13 4.48 1nobB1 VAL 450 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1nobB1 VAL 450 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.68 1nobB1 VAL 450 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.67 1nobB1 LYS 451 H 0.00 0.17 0.30 -0.55 8.42 8.34 1nobB1 LYS 451 HA -0.00 0.31 1.04 -0.75 4.32 4.92 1nobB1 LYS 451 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.82 1nobB1 LYS 451 HB3 -0.00 -0.09 0.07 -0.04 1.79 1.72 1nobB1 LYS 451 HG2 -0.00 0.06 -0.00 -0.04 1.46 1.47 1nobB1 LYS 451 HG3 -0.00 0.07 -0.19 -0.04 1.46 1.30 1nobB1 LYS 451 HD2 -0.00 0.11 -0.33 -0.04 1.69 1.43 1nobB1 LYS 451 HD3 -0.00 -0.15 -0.07 -0.04 1.68 1.42 1nobB1 LYS 451 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1nobB1 LYS 451 HE3 -0.00 0.12 0.00 -0.04 2.99 3.07 1nobB1 GLY 452 H -0.00 0.20 0.14 -0.55 8.43 8.22 1nobB1 GLY 452 HA2 0.00 0.13 0.33 -0.51 4.01 3.96 1nobB1 GLY 452 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.84 1nobB1 ASN 453 H -0.00 0.11 0.16 -0.55 8.53 8.25 1nobB1 ASN 453 HA 0.01 0.35 0.34 -0.75 4.76 4.71 1nobB1 ASN 453 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.86 1nobB1 ASN 453 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.79 1nobB1 ASN 453 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1nobB1 ASN 453 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 1nobB1 LEU 454 H 0.00 0.22 -0.29 -0.55 8.37 7.76 1nobB1 LEU 454 HA 0.05 0.09 0.53 -0.75 4.35 4.27 1nobB1 LEU 454 HB2 0.02 0.15 0.22 -0.04 1.64 2.00 1nobB1 LEU 454 HB3 0.07 -0.01 0.17 -0.04 1.64 1.83 1nobB1 LEU 454 HG -0.01 -0.13 0.03 -0.04 1.64 1.48 1nobB1 LEU 454 HD13 0.00 0.03 -0.06 -0.04 0.93 0.87 1nobB1 LEU 454 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 1nobB1 LEU 455 H 0.02 0.42 -0.34 -0.55 8.37 7.92 1nobB1 LEU 455 HA 0.02 0.09 0.46 -0.75 4.35 4.16 1nobB1 LEU 455 HB2 0.01 0.10 -0.19 -0.04 1.64 1.52 1nobB1 LEU 455 HB3 0.01 -0.01 -0.19 -0.04 1.64 1.41 1nobB1 LEU 455 HG 0.00 -0.18 -0.78 -0.04 1.64 0.65 1nobB1 LEU 455 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1nobB1 LEU 455 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.77 1nobB1 ASN 456 H 0.02 0.21 -0.40 -0.55 8.53 7.82 1nobB1 ASN 456 HA 0.03 0.18 0.29 -0.75 4.76 4.51 1nobB1 ASN 456 HB2 0.01 -0.11 0.00 -0.04 2.88 2.74 1nobB1 ASN 456 HB3 0.02 -0.02 -0.07 -0.04 2.79 2.68 1nobB1 ASN 456 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.79 1nobB1 ASN 456 HD22 0.01 0.06 -0.13 -0.04 7.74 7.64 1nobB1 ILE 457 H 0.06 0.59 0.02 -0.55 8.25 8.37 1nobB1 ILE 457 HA 0.03 0.09 0.51 -0.75 4.18 4.05 1nobB1 ILE 457 HB 0.10 0.14 0.10 -0.04 1.89 2.18 1nobB1 ILE 457 HG12 0.11 -0.08 0.06 -0.04 1.49 1.53 1nobB1 ILE 457 HG13 0.13 0.33 0.08 -0.04 1.21 1.71 1nobB1 ILE 457 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1nobB1 ILE 457 HD13 0.27 -0.01 -0.07 -0.04 0.88 1.03 1nobB1 GLN 458 H 0.01 0.04 0.26 -0.55 8.47 8.24 1nobB1 GLN 458 HA 0.01 0.22 0.85 -0.75 4.36 4.69 1nobB1 GLN 458 HB2 -0.00 -0.09 0.14 -0.04 2.15 2.15 1nobB1 GLN 458 HB3 -0.00 -0.10 0.22 -0.04 2.02 2.09 1nobB1 GLN 458 HG2 0.00 0.12 0.09 -0.04 2.40 2.57 1nobB1 GLN 458 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1nobB1 GLN 458 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 1nobB1 GLN 458 HE22 0.01 0.38 -0.09 -0.04 7.69 7.95 1nobB1 SER 459 H -0.00 0.18 0.17 -0.55 8.46 8.26 1nobB1 SER 459 HA -0.01 0.18 0.40 -0.75 4.49 4.32 1nobB1 SER 459 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1nobB1 SER 459 HB3 -0.01 0.06 0.12 -0.04 3.93 4.06 1nobB1 THR 460 H -0.01 -0.00 -0.28 -0.55 8.28 7.44 1nobB1 THR 460 HA -0.01 0.20 0.73 -0.75 4.39 4.55 1nobB1 THR 460 HB -0.01 0.04 0.11 -0.04 4.32 4.42 1nobB1 THR 460 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1nobB1 THR 461 H -0.01 0.22 -0.44 -0.55 8.28 7.50 1nobB1 THR 461 HA -0.04 0.13 0.48 -0.75 4.39 4.21 1nobB1 THR 461 HB -0.01 0.18 0.16 -0.04 4.32 4.61 1nobB1 THR 461 HG23 -0.09 0.04 -0.06 -0.04 1.22 1.07 1nobB1 THR 462 H -0.02 0.54 -0.53 -0.55 8.28 7.72 1nobB1 THR 462 HA -0.00 -0.12 0.37 -0.75 4.39 3.88 1nobB1 THR 462 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1nobB1 THR 462 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 1nobB1 THR 463 H -0.03 0.19 -0.03 -0.55 8.28 7.87 1nobB1 THR 463 HA 0.02 0.36 1.00 -0.75 4.39 5.01 1nobB1 THR 463 HB -0.02 -0.03 -0.02 -0.04 4.32 4.20 1nobB1 THR 463 HG23 -0.02 0.02 -0.34 -0.04 1.22 0.84 1nobB1 VAL 464 H 0.01 0.59 0.25 -0.55 8.24 8.55 1nobB1 VAL 464 HA -0.13 0.14 0.94 -0.75 4.13 4.32 1nobB1 VAL 464 HB -0.48 0.03 0.12 -0.04 2.12 1.75 1nobB1 VAL 464 HG13 -0.18 -0.01 -0.21 -0.04 0.97 0.53 1nobB1 VAL 464 HG23 -0.88 0.01 -0.14 -0.04 0.95 -0.11 1nobB1 GLY 465 H -0.04 0.21 0.16 -0.55 8.43 8.21 1nobB1 GLY 465 HA2 -0.01 0.47 1.14 -0.51 4.01 5.10 1nobB1 GLY 465 HA3 -0.14 -0.03 0.29 -0.51 4.01 3.62 1nobB1 VAL 466 H -0.10 0.46 0.31 -0.55 8.24 8.36 1nobB1 VAL 466 HA -0.07 0.14 0.86 -0.75 4.13 4.30 1nobB1 VAL 466 HB 0.07 -0.00 0.01 -0.04 2.12 2.16 1nobB1 VAL 466 HG13 0.28 -0.01 -0.19 -0.04 0.97 1.02 1nobB1 VAL 466 HG23 0.14 0.01 -0.22 -0.04 0.95 0.83 1nobB1 HIS 467 H -0.03 0.20 0.23 -0.55 8.41 8.27 1nobB1 HIS 467 HA -0.09 0.22 0.96 -0.75 4.63 4.96 1nobB1 HIS 467 HB2 -0.06 0.42 0.27 -0.04 3.26 3.86 1nobB1 HIS 467 HB3 -0.07 -0.02 0.00 -0.04 3.20 3.07 1nobB1 HIS 467 HD2 -0.04 0.05 0.03 -0.04 6.97 6.96 1nobB1 HIS 467 HE1 -0.09 0.01 -0.12 -0.04 7.75 7.51 1nobB1 LEU 468 H 0.01 0.59 0.25 -0.55 8.37 8.67 1nobB1 LEU 468 HA -0.19 0.09 0.77 -0.75 4.35 4.27 1nobB1 LEU 468 HB2 0.09 -0.00 0.12 -0.04 1.64 1.82 1nobB1 LEU 468 HB3 -0.28 0.01 -0.03 -0.04 1.64 1.30 1nobB1 LEU 468 HG 0.04 -0.00 -0.38 -0.04 1.64 1.26 1nobB1 LEU 468 HD13 -0.20 0.00 -0.14 -0.04 0.93 0.55 1nobB1 LEU 468 HD23 -0.24 0.06 0.07 -0.04 0.89 0.74 1nobB1 VAL 469 H -0.21 0.22 0.05 -0.55 8.24 7.75 1nobB1 VAL 469 HA 0.03 0.19 0.91 -0.75 4.13 4.50 1nobB1 VAL 469 HB -0.11 0.08 0.09 -0.04 2.12 2.13 1nobB1 VAL 469 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1nobB1 VAL 469 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.76 1nobB1 PHE 470 H 0.30 0.98 0.39 -0.55 8.34 9.46 1nobB1 PHE 470 HA 0.08 0.32 0.81 -0.75 4.62 5.09 1nobB1 PHE 470 HB2 0.24 -0.09 -0.15 -0.04 3.15 3.12 1nobB1 PHE 470 HB3 0.19 -0.17 -0.40 -0.04 3.06 2.63 1nobB1 PHE 470 HD2 0.13 0.10 -0.46 -0.04 7.28 7.02 1nobB1 PHE 470 HE2 0.22 0.01 -0.15 -0.04 7.38 7.42 1nobB1 PHE 470 HZ 0.06 0.01 -0.18 -0.04 7.32 7.16 1nobB1 ASP 471 H 0.22 0.51 0.14 -0.55 8.40 8.72 1nobB1 ASP 471 HA 0.09 0.18 0.64 -0.75 4.63 4.79 1nobB1 ASP 471 HB2 0.07 -0.11 0.20 -0.04 2.71 2.83 1nobB1 ASP 471 HB3 0.07 0.13 0.07 -0.04 2.70 2.93 1nobB1 GLU 472 H 0.07 0.15 0.11 -0.55 8.60 8.39 1nobB1 GLU 472 HA 0.08 0.41 0.57 -0.75 4.29 4.60 1nobB1 GLU 472 HB2 0.07 0.03 0.12 -0.04 2.09 2.27 1nobB1 GLU 472 HB3 0.03 0.04 0.15 -0.04 1.99 2.16 1nobB1 GLU 472 HG2 0.07 -0.18 0.12 -0.04 2.34 2.32 1nobB1 GLU 472 HG3 0.08 0.02 -0.09 -0.04 2.34 2.31 1nobB1 GLN 473 H 0.15 -0.01 -0.31 -0.55 8.47 7.76 1nobB1 GLN 473 HA 0.15 0.25 0.77 -0.75 4.36 4.77 1nobB1 GLN 473 HB2 0.11 -0.04 0.02 -0.04 2.15 2.20 1nobB1 GLN 473 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 1nobB1 GLN 473 HG2 0.08 -0.06 -0.10 -0.04 2.40 2.28 1nobB1 GLN 473 HG3 0.07 0.04 -0.01 -0.04 2.39 2.45 1nobB1 GLN 473 HE21 0.07 0.03 -0.06 -0.04 6.97 6.97 1nobB1 GLN 473 HE22 0.08 -0.05 -0.16 -0.04 7.69 7.52 1nobB1 GLY 474 H 0.32 0.60 -0.50 -0.55 8.43 8.30 1nobB1 GLY 474 HA2 0.25 0.10 0.08 -0.51 4.01 3.92 1nobB1 GLY 474 HA3 0.11 0.00 0.22 -0.51 4.01 3.83 1nobB1 ARG 475 H 0.23 -0.08 -0.27 -0.55 8.46 7.79 1nobB1 ARG 475 HA 0.26 0.15 0.64 -0.75 4.34 4.64 1nobB1 ARG 475 HB2 0.12 -0.13 0.05 -0.04 1.90 1.90 1nobB1 ARG 475 HB3 0.11 0.15 -0.00 -0.04 1.80 2.02 1nobB1 ARG 475 HG2 0.09 0.06 -0.02 -0.04 1.67 1.77 1nobB1 ARG 475 HG3 0.12 -0.05 -0.19 -0.04 1.67 1.51 1nobB1 ARG 475 HD2 0.08 -0.09 -0.02 -0.04 3.22 3.15 1nobB1 ARG 475 HD3 0.06 0.05 -0.00 -0.04 3.22 3.29 1nobB1 LEU 476 H 0.27 0.14 0.13 -0.55 8.37 8.36 1nobB1 LEU 476 HA -0.57 0.22 0.39 -0.75 4.35 3.63 1nobB1 LEU 476 HB2 -0.12 0.01 0.02 -0.04 1.64 1.51 1nobB1 LEU 476 HB3 0.11 -0.02 0.07 -0.04 1.64 1.75 1nobB1 LEU 476 HG -0.21 -0.01 -0.42 -0.04 1.64 0.96 1nobB1 LEU 476 HD13 -0.68 0.04 -0.07 -0.04 0.93 0.18 1nobB1 LEU 476 HD23 -0.56 0.01 -0.11 -0.04 0.89 0.18 1nobB1 ILE 477 H -0.24 0.78 0.29 -0.55 8.25 8.53 1nobB1 ILE 477 HA -0.04 0.07 0.86 -0.75 4.18 4.32 1nobB1 ILE 477 HB -0.08 0.06 0.10 -0.04 1.89 1.93 1nobB1 ILE 477 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.32 1nobB1 ILE 477 HG13 -0.01 0.10 -0.16 -0.04 1.21 1.10 1nobB1 ILE 477 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1nobB1 ILE 477 HD13 0.00 -0.03 -0.21 -0.04 0.88 0.61 1nobB1 THR 478 H -0.04 0.16 0.06 -0.55 8.28 7.91 1nobB1 THR 478 HA -0.08 0.17 0.27 -0.75 4.39 4.00 1nobB1 THR 478 HB -0.02 0.04 0.03 -0.04 4.32 4.33 1nobB1 THR 478 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1nobB1 SER 479 H -0.04 -0.09 -0.38 -0.55 8.46 7.40 1nobB1 SER 479 HA -0.03 -0.04 0.37 -0.75 4.49 4.05 1nobB1 SER 479 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 1nobB1 SER 479 HB3 -0.03 0.08 0.03 -0.04 3.93 3.97 1nobB1 THR 480 H -0.03 0.02 0.21 -0.55 8.28 7.93 1nobB1 THR 480 HA -0.03 0.09 0.47 -0.75 4.39 4.16 1nobB1 THR 480 HB -0.02 0.02 0.07 -0.04 4.32 4.34 1nobB1 THR 480 HG23 -0.02 0.02 0.08 -0.04 1.22 1.26 1nobB1 PRO 481 HA -0.02 0.04 0.28 -0.51 4.44 4.22 1nobB1 PRO 481 HB2 -0.21 0.00 0.10 -0.04 2.28 2.13 1nobB1 PRO 481 HB3 -0.11 0.00 0.13 -0.04 2.02 2.00 1nobB1 PRO 481 HG2 -0.16 0.03 0.05 -0.04 2.03 1.92 1nobB1 PRO 481 HG3 -0.09 -0.01 -0.02 -0.04 2.03 1.87 1nobB1 PRO 481 HD2 -0.10 0.07 0.11 -0.04 3.68 3.72 1nobB1 PRO 481 HD3 -0.07 0.19 0.56 -0.04 3.65 4.29 1nobB1 THR 482 H -0.05 0.49 0.17 -0.55 8.28 8.34 1nobB1 THR 482 HA -0.04 0.06 0.70 -0.75 4.39 4.35 1nobB1 THR 482 HB -0.09 0.23 0.00 -0.04 4.32 4.43 1nobB1 THR 482 HG23 -0.17 -0.04 -0.15 -0.04 1.22 0.82 1nobB1 ALA 483 H -0.01 0.53 0.34 -0.55 8.40 8.71 1nobB1 ALA 483 HA -0.01 0.03 0.30 -0.75 4.34 3.92 1nobB1 ALA 483 HB3 -0.00 -0.06 0.11 -0.04 1.41 1.41 1nobB1 LEU 484 H -0.10 0.04 -0.12 -0.55 8.37 7.64 1nobB1 LEU 484 HA -0.04 0.12 0.51 -0.75 4.35 4.18 1nobB1 LEU 484 HB2 -0.18 -0.06 0.01 -0.04 1.64 1.37 1nobB1 LEU 484 HB3 -0.07 0.10 -0.06 -0.04 1.64 1.56 1nobB1 LEU 484 HG -0.17 -0.09 -0.02 -0.04 1.64 1.31 1nobB1 LEU 484 HD13 -0.32 0.01 -0.10 -0.04 0.93 0.47 1nobB1 LEU 484 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1nobB1 VAL 485 H -0.02 0.40 0.41 -0.55 8.24 8.49 1nobB1 VAL 485 HA -0.02 0.19 0.55 -0.75 4.13 4.10 1nobB1 VAL 485 HB -0.00 -0.00 0.05 -0.04 2.12 2.12 1nobB1 VAL 485 HG13 -0.01 0.03 0.03 -0.04 0.97 0.98 1nobB1 VAL 485 HG23 0.00 -0.02 0.11 -0.04 0.95 0.99 1nobB1 PRO 486 HA 0.00 0.08 0.40 -0.51 4.44 4.42 1nobB1 PRO 486 HB2 0.00 0.00 0.22 -0.04 2.28 2.47 1nobB1 PRO 486 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 1nobB1 PRO 486 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.97 1nobB1 PRO 486 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1nobB1 PRO 486 HD2 -0.01 0.03 0.24 -0.04 3.68 3.90 1nobB1 PRO 486 HD3 -0.02 0.30 0.20 -0.04 3.65 4.09 1nobB1 GLN 487 H 0.02 0.35 -0.24 -0.55 8.47 8.05 1nobB1 GLN 487 HA 0.02 0.07 0.46 -0.75 4.36 4.15 1nobB1 GLN 487 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1nobB1 GLN 487 HB3 0.01 0.12 -0.02 -0.04 2.02 2.09 1nobB1 GLN 487 HG2 0.01 -0.16 -0.51 -0.04 2.40 1.70 1nobB1 GLN 487 HG3 0.01 0.04 -0.23 -0.04 2.39 2.17 1nobB1 GLN 487 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1nobB1 GLN 487 HE22 0.00 0.03 -0.09 -0.04 7.69 7.59 1nobB1 ALA 488 H 0.02 0.24 0.22 -0.55 8.40 8.34 1nobB1 ALA 488 HA 0.03 0.08 0.60 -0.75 4.34 4.29 1nobB1 ALA 488 HB3 0.03 0.02 0.19 -0.04 1.41 1.61 1nobB1 SER 489 H 0.05 0.13 0.19 -0.55 8.46 8.28 1nobB1 SER 489 HA 0.09 0.09 0.61 -0.75 4.49 4.53 1nobB1 SER 489 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 1nobB1 SER 489 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 1nobB1 TRP 490 H 0.17 0.23 0.15 -0.55 7.97 7.98 1nobB1 TRP 490 HA 0.07 0.32 0.84 -0.75 4.62 5.09 1nobB1 TRP 490 HB2 0.03 0.06 -0.16 -0.04 3.23 3.11 1nobB1 TRP 490 HB3 0.01 -0.01 0.01 -0.04 3.23 3.19 1nobB1 TRP 490 HD1 0.00 -0.05 -0.09 -0.04 7.22 7.05 1nobB1 TRP 490 HE1 0.20 -0.06 -0.09 -0.04 10.20 10.21 1nobB1 TRP 490 HE3 0.10 0.10 -0.27 -0.04 7.59 7.48 1nobB1 TRP 490 HZ2 0.24 0.00 -0.15 -0.04 7.44 7.49 1nobB1 TRP 490 HZ3 0.19 0.13 -0.21 -0.04 7.13 7.21 1nobB1 TRP 490 HH2 0.23 -0.01 -0.26 -0.04 7.19 7.11 1nobB1 GLY 491 H -0.56 0.67 0.34 -0.55 8.43 8.34 1nobB1 GLY 491 HA2 -0.83 -0.04 0.35 -0.51 4.01 2.98 1nobB1 GLY 491 HA3 -0.35 0.18 0.64 -0.51 4.01 3.97 1nobB1 TYR 492 H -0.42 0.13 0.14 -0.55 8.29 7.59 1nobB1 TYR 492 HA -0.24 0.40 0.62 -0.75 4.56 4.59 1nobB1 TYR 492 HB2 -0.25 -0.09 0.09 -0.04 3.06 2.77 1nobB1 TYR 492 HB3 0.00 0.03 -0.02 -0.04 2.98 2.95 1nobB1 TYR 492 HD2 -0.32 0.14 -0.08 -0.04 7.15 6.85 1nobB1 TYR 492 HE2 -0.06 0.16 -0.16 -0.04 6.85 6.74 1nobB1 ARG 493 H -0.20 0.49 0.39 -0.55 8.46 8.58 1nobB1 ARG 493 HA -0.05 0.26 0.59 -0.75 4.34 4.38 1nobB1 ARG 493 HB2 -1.53 0.00 0.04 -0.04 1.90 0.37 1nobB1 ARG 493 HB3 -0.49 -0.10 0.15 -0.04 1.80 1.32 1nobB1 ARG 493 HG2 -0.23 -0.09 -0.22 -0.04 1.67 1.09 1nobB1 ARG 493 HG3 -0.44 0.09 -0.02 -0.04 1.67 1.26 1nobB1 ARG 493 HD2 -1.63 -0.03 -0.03 -0.04 3.22 1.49 1nobB1 ARG 493 HD3 -0.51 -0.08 -0.03 -0.04 3.22 2.56 1nobB1 GLN 494 H 0.20 0.51 -0.08 -0.55 8.47 8.55 1nobB1 GLN 494 HA 0.06 0.18 0.54 -0.75 4.36 4.39 1nobB1 GLN 494 HB2 0.14 -0.05 -0.27 -0.04 2.15 1.93 1nobB1 GLN 494 HB3 0.13 -0.07 -0.21 -0.04 2.02 1.83 1nobB1 GLN 494 HG2 0.08 -0.02 -0.19 -0.04 2.40 2.23 1nobB1 GLN 494 HG3 0.08 0.28 -0.18 -0.04 2.39 2.54 1nobB1 GLN 494 HE21 0.06 -0.08 -0.06 -0.04 6.97 6.85 1nobB1 GLN 494 HE22 0.07 0.02 -0.12 -0.04 7.69 7.62 1nobB1 GLY 495 H 0.04 0.19 0.05 -0.55 8.43 8.16 1nobB1 GLY 495 HA2 0.07 0.05 0.33 -0.51 4.01 3.95 1nobB1 GLY 495 HA3 0.10 0.06 0.51 -0.51 4.01 4.16 1nobB1 GLN 496 H 0.14 0.16 0.17 -0.55 8.47 8.39 1nobB1 GLN 496 HA 0.41 0.17 0.80 -0.75 4.36 4.98 1nobB1 GLN 496 HB2 0.08 -0.00 0.11 -0.04 2.15 2.29 1nobB1 GLN 496 HB3 0.05 0.01 0.22 -0.04 2.02 2.25 1nobB1 GLN 496 HG2 0.11 -0.06 -0.08 -0.04 2.40 2.33 1nobB1 GLN 496 HG3 0.07 0.01 0.01 -0.04 2.39 2.43 1nobB1 GLN 496 HE21 0.18 0.00 -0.05 -0.04 6.97 7.06 1nobB1 GLN 496 HE22 0.13 -0.05 -0.14 -0.04 7.69 7.59 1nobB1 SER 497 H 0.28 0.41 -0.35 -0.55 8.46 8.25 1nobB1 SER 497 HA 0.08 0.18 0.79 -0.75 4.49 4.79 1nobB1 SER 497 HB2 0.08 -0.06 -0.15 -0.04 3.95 3.78 1nobB1 SER 497 HB3 0.11 0.11 0.00 -0.04 3.93 4.11 1nobB1 VAL 498 H 0.11 0.18 0.06 -0.55 8.24 8.04 1nobB1 VAL 498 HA 0.24 0.40 0.94 -0.75 4.13 4.96 1nobB1 VAL 498 HB 0.08 -0.06 -0.04 -0.04 2.12 2.05 1nobB1 VAL 498 HG13 0.02 0.05 -0.43 -0.04 0.97 0.57 1nobB1 VAL 498 HG23 0.19 0.00 -0.45 -0.04 0.95 0.65 1nobB1 SER 499 H 0.10 0.47 0.02 -0.55 8.46 8.50 1nobB1 SER 499 HA 0.06 0.05 0.34 -0.75 4.49 4.18 1nobB1 SER 499 HB2 -0.03 -0.14 0.10 -0.04 3.95 3.84 1nobB1 SER 499 HB3 0.09 0.07 0.01 -0.04 3.93 4.05 1nobB1 THR 500 H 0.01 0.09 0.14 -0.55 8.28 7.98 1nobB1 THR 500 HA 0.00 0.25 0.65 -0.75 4.39 4.54 1nobB1 THR 500 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1nobB1 THR 500 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 1nobB1 ASN 501 H -0.06 -0.04 -0.24 -0.55 8.53 7.65 1nobB1 ASN 501 HA -0.01 0.04 0.48 -0.75 4.76 4.52 1nobB1 ASN 501 HB2 -0.26 -0.01 -0.03 -0.04 2.88 2.54 1nobB1 ASN 501 HB3 -0.08 0.05 0.03 -0.04 2.79 2.75 1nobB1 ASN 501 HD21 0.07 0.01 0.01 -0.04 7.03 7.07 1nobB1 ASN 501 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 1nobB1 THR 502 H 0.01 0.07 0.15 -0.55 8.28 7.97 1nobB1 THR 502 HA -0.05 0.14 0.48 -0.75 4.39 4.21 1nobB1 THR 502 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1nobB1 THR 502 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1nobB1 VAL 503 H -0.12 0.15 0.15 -0.55 8.24 7.86 1nobB1 VAL 503 HA -0.27 0.06 0.45 -0.75 4.13 3.61 1nobB1 VAL 503 HB -0.04 0.01 0.13 -0.04 2.12 2.17 1nobB1 VAL 503 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.72 1nobB1 VAL 503 HG23 -0.52 0.04 0.06 -0.04 0.95 0.48 1nobB1 THR 504 H 0.28 0.19 0.19 -0.55 8.28 8.39 1nobB1 THR 504 HA 0.10 0.23 0.92 -0.75 4.39 4.88 1nobB1 THR 504 HB 0.09 -0.01 0.17 -0.04 4.32 4.54 1nobB1 THR 504 HG23 0.10 0.09 -0.12 -0.04 1.22 1.24 1nobB1 ASN 505 H 0.22 0.09 -0.12 -0.55 8.53 8.17 1nobB1 ASN 505 HA 0.11 0.18 0.70 -0.75 4.76 4.99 1nobB1 ASN 505 HB2 0.09 0.00 0.16 -0.04 2.88 3.09 1nobB1 ASN 505 HB3 0.14 0.07 -0.12 -0.04 2.79 2.85 1nobB1 ASN 505 HD21 0.49 0.54 0.12 -0.04 7.03 8.13 1nobB1 ASN 505 HD22 0.11 -0.06 0.03 -0.04 7.74 7.78 1nobB1 GLY 506 H 0.15 0.24 -0.17 -0.55 8.43 8.09 1nobB1 GLY 506 HA2 0.37 0.10 0.31 -0.51 4.01 4.28 1nobB1 GLY 506 HA3 0.15 0.25 0.25 -0.51 4.01 4.15 1nobB1 LEU 507 H 0.05 0.16 -0.30 -0.55 8.37 7.74 1nobB1 LEU 507 HA -0.17 0.09 0.27 -0.75 4.35 3.78 1nobB1 LEU 507 HB2 -0.01 0.01 -0.07 -0.04 1.64 1.52 1nobB1 LEU 507 HB3 -0.06 0.00 -0.14 -0.04 1.64 1.40 1nobB1 LEU 507 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 1nobB1 LEU 507 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1nobB1 LEU 507 HD23 -0.05 0.06 -0.15 -0.04 0.89 0.71 1nobB1 GLY 508 H -0.03 0.29 -0.48 -0.55 8.43 7.67 1nobB1 GLY 508 HA2 -0.14 -0.21 0.35 -0.51 4.01 3.50 1nobB1 GLY 508 HA3 -0.25 0.11 0.24 -0.51 4.01 3.60 1nobB1 PHE 509 H 0.07 0.63 -0.63 -0.55 8.34 7.85 1nobB1 PHE 509 HA 0.06 0.18 0.82 -0.75 4.62 4.93 1nobB1 PHE 509 HB2 -0.00 0.06 0.01 -0.04 3.15 3.18 1nobB1 PHE 509 HB3 0.09 -0.05 -0.04 -0.04 3.06 3.02 1nobB1 PHE 509 HD2 0.04 -0.03 -0.19 -0.04 7.28 7.06 1nobB1 PHE 509 HE2 0.07 0.04 -0.20 -0.04 7.38 7.25 1nobB1 PHE 509 HZ 0.08 0.04 -0.26 -0.04 7.32 7.15 1nobB1 MET 510 H -0.08 0.13 -0.01 -0.55 8.47 7.97 1nobB1 MET 510 HA -0.22 0.16 0.60 -0.75 4.52 4.31 1nobB1 MET 510 HB2 -0.65 -0.07 0.03 -0.04 2.15 1.41 1nobB1 MET 510 HB3 -0.92 0.07 -0.05 -0.04 2.03 1.09 1nobB1 MET 510 HG2 -0.24 0.06 -0.25 -0.04 2.63 2.15 1nobB1 MET 510 HG3 -0.55 -0.04 -0.17 -0.04 2.56 1.76 1nobB1 MET 510 HE3 -0.45 0.07 -0.38 -0.04 2.10 1.30 1nobB1 PRO 511 HA 0.01 0.26 0.47 -0.51 4.44 4.66 1nobB1 PRO 511 HB2 0.05 -0.03 0.01 -0.04 2.28 2.27 1nobB1 PRO 511 HB3 -0.39 0.07 0.01 -0.04 2.02 1.67 1nobB1 PRO 511 HG2 -0.20 0.13 0.10 -0.04 2.03 2.02 1nobB1 PRO 511 HG3 -1.07 0.10 -0.03 -0.04 2.03 0.99 1nobB1 PRO 511 HD2 -0.03 -0.04 0.19 -0.04 3.68 3.76 1nobB1 PRO 511 HD3 -0.24 0.14 0.19 -0.04 3.65 3.70 1nobB1 ASN 512 H 0.10 0.63 0.10 -0.55 8.53 8.82 1nobB1 ASN 512 HA 0.03 -0.06 0.34 -0.75 4.76 4.32 1nobB1 ASN 512 HB2 -0.04 0.23 -0.58 -0.04 2.88 2.44 1nobB1 ASN 512 HB3 -0.22 -0.03 0.00 -0.04 2.79 2.51 1nobB1 ASN 512 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.90 1nobB1 ASN 512 HD22 -0.04 0.39 0.00 -0.04 7.74 8.04 1nobB1 VAL 513 H 0.16 0.14 0.18 -0.55 8.24 8.16 1nobB1 VAL 513 HA 0.15 0.58 0.32 -0.75 4.13 4.42 1nobB1 VAL 513 HB 0.06 -0.08 -0.06 -0.04 2.12 2.00 1nobB1 VAL 513 HG13 0.14 0.04 0.03 -0.04 0.97 1.14 1nobB1 VAL 513 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 1nobB1 SER 514 H -0.00 0.06 -0.20 -0.55 8.46 7.78 1nobB1 SER 514 HA -0.01 0.06 0.38 -0.75 4.49 4.16 1nobB1 SER 514 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 1nobB1 SER 514 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.83 1nobB1 ALA 515 H -0.18 0.02 -0.35 -0.55 8.40 7.34 1nobB1 ALA 515 HA -0.20 0.05 0.47 -0.75 4.34 3.91 1nobB1 ALA 515 HB3 -0.60 0.01 0.02 -0.04 1.41 0.79 1nobB1 TYR 516 H -0.10 0.26 -0.36 -0.55 8.29 7.54 1nobB1 TYR 516 HA 0.04 0.12 0.71 -0.75 4.56 4.68 1nobB1 TYR 516 HB2 0.04 -0.06 -0.10 -0.04 3.06 2.90 1nobB1 TYR 516 HB3 0.11 0.09 -0.06 -0.04 2.98 3.08 1nobB1 TYR 516 HD2 -0.05 -0.01 -0.23 -0.04 7.15 6.82 1nobB1 TYR 516 HE2 -0.18 0.09 0.06 -0.04 6.85 6.78 1nobB1 PRO 517 HA 0.05 0.07 0.51 -0.51 4.44 4.55 1nobB1 PRO 517 HB2 0.04 -0.27 0.06 -0.04 2.28 2.07 1nobB1 PRO 517 HB3 0.03 -0.05 0.13 -0.04 2.02 2.09 1nobB1 PRO 517 HG2 0.03 -0.06 0.05 -0.04 2.03 2.01 1nobB1 PRO 517 HG3 0.02 0.21 0.02 -0.04 2.03 2.24 1nobB1 PRO 517 HD2 0.09 0.05 0.11 -0.04 3.68 3.89 1nobB1 PRO 517 HD3 0.07 0.26 -0.26 -0.04 3.65 3.67 1nobB1 ARG 518 H 0.02 0.06 0.17 -0.55 8.46 8.16 1nobB1 ARG 518 HA 0.02 0.35 0.54 -0.75 4.34 4.50 1nobB1 ARG 518 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.90 1nobB1 ARG 518 HB3 -0.03 -0.15 0.01 -0.04 1.80 1.59 1nobB1 ARG 518 HG2 -0.04 0.09 0.03 -0.04 1.67 1.72 1nobB1 ARG 518 HG3 -0.03 0.02 0.06 -0.04 1.67 1.69 1nobB1 ARG 518 HD2 -0.07 0.06 -0.11 -0.04 3.22 3.06 1nobB1 ARG 518 HD3 -0.09 -0.32 -0.09 -0.04 3.22 2.67 1nobB1 PRO 519 HA -0.00 0.15 0.67 -0.51 4.44 4.74 1nobB1 PRO 519 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1nobB1 PRO 519 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1nobB1 PRO 519 HG2 0.01 -0.04 0.07 -0.04 2.03 2.02 1nobB1 PRO 519 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1nobB1 PRO 519 HD2 0.02 -0.03 0.02 -0.04 3.68 3.65 1nobB1 PRO 519 HD3 0.00 0.10 0.10 -0.04 3.65 3.81 1nobB1 ASN 520 H 0.02 0.13 -0.20 -0.55 8.53 7.93 1nobB1 ASN 520 HA 0.02 0.02 0.47 -0.75 4.76 4.51 1nobB1 ASN 520 HB2 0.05 0.15 0.15 -0.04 2.88 3.18 1nobB1 ASN 520 HB3 0.04 -0.08 0.20 -0.04 2.79 2.90 1nobB1 ASN 520 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1nobB1 ASN 520 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 1nobB1 ALA 521 H 0.00 0.57 -0.29 -0.55 8.40 8.13 1nobB1 ALA 521 HA 0.01 0.24 0.38 -0.75 4.34 4.21 1nobB1 ALA 521 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1nobB1 SER 522 H 0.01 -0.03 -0.33 -0.55 8.46 7.56 1nobB1 SER 522 HA -0.01 0.26 0.77 -0.75 4.49 4.75 1nobB1 SER 522 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.85 1nobB1 SER 522 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.91 1nobB1 GLU 523 H 0.03 0.20 -0.30 -0.55 8.60 7.98 1nobB1 GLU 523 HA 0.02 0.02 0.52 -0.75 4.29 4.10 1nobB1 GLU 523 HB2 0.06 0.17 0.11 -0.04 2.09 2.40 1nobB1 GLU 523 HB3 0.05 -0.06 0.08 -0.04 1.99 2.01 1nobB1 GLU 523 HG2 0.03 -0.11 0.06 -0.04 2.34 2.28 1nobB1 GLU 523 HG3 0.03 0.05 0.07 -0.04 2.34 2.45 1nobB1 ALA 524 H 0.03 0.11 0.17 -0.55 8.40 8.17 1nobB1 ALA 524 HA 0.03 0.10 0.30 -0.75 4.34 4.02 1nobB1 ALA 524 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1nobB1 LYS 525 H 0.08 -0.00 -0.23 -0.55 8.42 7.71 1nobB1 LYS 525 HA 0.14 0.11 0.47 -0.75 4.32 4.28 1nobB1 LYS 525 HB2 0.09 -0.09 0.12 -0.04 1.87 1.94 1nobB1 LYS 525 HB3 0.13 0.03 0.05 -0.04 1.79 1.95 1nobB1 LYS 525 HG2 0.28 0.10 0.03 -0.04 1.46 1.83 1nobB1 LYS 525 HG3 0.13 -0.06 0.11 -0.04 1.46 1.61 1nobB1 LYS 525 HD2 0.04 -0.10 0.06 -0.04 1.69 1.64 1nobB1 LYS 525 HD3 0.05 0.12 0.07 -0.04 1.68 1.88 1nobB1 LYS 525 HE2 -0.14 0.07 0.08 -0.04 2.99 2.95 1nobB1 LYS 525 HE3 -0.02 -0.08 0.05 -0.04 2.99 2.90 1nobB1 SER 526 H 0.12 0.51 -0.34 -0.55 8.46 8.21 1nobB1 SER 526 HA 0.26 0.09 0.62 -0.75 4.49 4.71 1nobB1 SER 526 HB2 0.06 0.09 0.00 -0.04 3.95 4.05 1nobB1 SER 526 HB3 0.08 -0.01 0.22 -0.04 3.93 4.18 1nobB1 GLN 527 H 0.14 0.32 -0.55 -0.55 8.47 7.83 1nobB1 GLN 527 HA -0.27 0.33 1.02 -0.75 4.36 4.69 1nobB1 GLN 527 HB2 -0.01 0.07 -0.03 -0.04 2.15 2.13 1nobB1 GLN 527 HB3 -0.10 -0.12 -0.08 -0.04 2.02 1.68 1nobB1 GLN 527 HG2 -0.17 -0.08 -0.19 -0.04 2.40 1.92 1nobB1 GLN 527 HG3 -0.09 0.02 -0.83 -0.04 2.39 1.45 1nobB1 GLN 527 HE21 -0.02 -0.04 -0.40 -0.04 6.97 6.47 1nobB1 GLN 527 HE22 -0.02 0.12 -0.44 -0.04 7.69 7.31 1nobB1 MET 528 H -0.12 0.52 0.32 -0.55 8.47 8.64 1nobB1 MET 528 HA 0.11 0.08 0.83 -0.75 4.52 4.79 1nobB1 MET 528 HB2 0.33 0.07 0.04 -0.04 2.15 2.55 1nobB1 MET 528 HB3 0.18 -0.00 0.24 -0.04 2.03 2.41 1nobB1 MET 528 HG2 0.16 0.01 -0.06 -0.04 2.63 2.69 1nobB1 MET 528 HG3 0.14 -0.00 0.09 -0.04 2.56 2.75 1nobB1 MET 528 HE3 0.18 0.01 0.07 -0.04 2.10 2.32 1nobB1 VAL 529 H 0.04 0.19 0.16 -0.55 8.24 8.08 1nobB1 VAL 529 HA -0.02 0.37 1.26 -0.75 4.13 4.98 1nobB1 VAL 529 HB 0.01 -0.03 0.06 -0.04 2.12 2.11 1nobB1 VAL 529 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1nobB1 VAL 529 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 1nobB1 SER 530 H 0.01 0.52 0.34 -0.55 8.46 8.78 1nobB1 SER 530 HA 0.04 0.15 0.89 -0.75 4.49 4.81 1nobB1 SER 530 HB2 0.07 0.01 0.13 -0.04 3.95 4.13 1nobB1 SER 530 HB3 0.08 0.03 -0.14 -0.04 3.93 3.86 1nobB1 LEU 531 H 0.04 0.18 0.23 -0.55 8.37 8.27 1nobB1 LEU 531 HA -0.01 0.22 1.02 -0.75 4.35 4.82 1nobB1 LEU 531 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 1nobB1 LEU 531 HB3 0.00 -0.04 0.19 -0.04 1.64 1.75 1nobB1 LEU 531 HG -0.28 0.02 -0.21 -0.04 1.64 1.14 1nobB1 LEU 531 HD13 -0.13 0.07 0.10 -0.04 0.93 0.94 1nobB1 LEU 531 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1nobB1 THR 532 H -0.07 0.71 0.41 -0.55 8.28 8.79 1nobB1 THR 532 HA 0.03 0.17 0.79 -0.75 4.39 4.62 1nobB1 THR 532 HB 0.13 0.02 -0.16 -0.04 4.32 4.27 1nobB1 THR 532 HG23 0.18 0.01 -0.24 -0.04 1.22 1.12 1nobB1 TYR 533 H 0.19 0.17 0.13 -0.55 8.29 8.23 1nobB1 TYR 533 HA -0.03 0.32 1.19 -0.75 4.56 5.29 1nobB1 TYR 533 HB2 -0.04 -0.10 -0.22 -0.04 3.06 2.65 1nobB1 TYR 533 HB3 -0.07 0.30 -0.37 -0.04 2.98 2.81 1nobB1 TYR 533 HD2 -0.00 -0.01 -0.23 -0.04 7.15 6.87 1nobB1 TYR 533 HE2 0.02 0.11 -0.06 -0.04 6.85 6.88 1nobB1 LEU 534 H -0.12 1.00 0.35 -0.55 8.37 9.06 1nobB1 LEU 534 HA -0.25 0.06 0.60 -0.75 4.35 4.00 1nobB1 LEU 534 HB2 -0.22 0.02 0.11 -0.04 1.64 1.51 1nobB1 LEU 534 HB3 -0.47 0.04 0.27 -0.04 1.64 1.43 1nobB1 LEU 534 HG -0.26 -0.04 -0.13 -0.04 1.64 1.16 1nobB1 LEU 534 HD13 -0.28 0.12 0.20 -0.04 0.93 0.92 1nobB1 LEU 534 HD23 -0.24 0.01 0.00 -0.04 0.89 0.63 1nobB1 GLN 535 H -0.27 0.78 0.44 -0.55 8.47 8.88 1nobB1 GLN 535 HA -0.17 0.05 0.33 -0.75 4.36 3.82 1nobB1 GLN 535 HB2 -0.12 0.10 0.22 -0.04 2.15 2.31 1nobB1 GLN 535 HB3 -0.10 -0.05 0.15 -0.04 2.02 1.97 1nobB1 GLN 535 HG2 -0.14 0.03 0.01 -0.04 2.40 2.26 1nobB1 GLN 535 HG3 -0.19 -0.10 -0.32 -0.04 2.39 1.74 1nobB1 GLN 535 HE21 -0.06 -0.05 -0.00 -0.04 6.97 6.81 1nobB1 GLN 535 HE22 -0.08 0.28 -0.01 -0.04 7.69 7.84 1nobB1 GLY 536 H -0.07 0.27 -1.12 -0.55 8.43 6.98 1nobB1 GLY 536 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1nobB1 GLY 536 HA3 -0.05 0.13 0.65 -0.51 4.01 4.23 1nobB1 ASP 537 H -0.06 0.44 -0.28 -0.55 8.40 7.95 1nobB1 ASP 537 HA -0.08 0.05 0.54 -0.75 4.63 4.39 1nobB1 ASP 537 HB2 -0.06 0.07 0.03 -0.04 2.71 2.70 1nobB1 ASP 537 HB3 -0.08 0.17 0.17 -0.04 2.70 2.92 1nobB1 THR 538 H -0.17 0.20 0.17 -0.55 8.28 7.93 1nobB1 THR 538 HA -0.80 0.09 0.21 -0.75 4.39 3.13 1nobB1 THR 538 HB -0.22 0.01 0.12 -0.04 4.32 4.19 1nobB1 THR 538 HG23 -0.41 0.02 0.07 -0.04 1.22 0.86 1nobB1 SER 539 H 0.01 0.03 -0.75 -0.55 8.46 7.20 1nobB1 SER 539 HA 0.11 0.19 0.84 -0.75 4.49 4.87 1nobB1 SER 539 HB2 0.06 0.02 0.14 -0.04 3.95 4.13 1nobB1 SER 539 HB3 0.03 -0.05 -0.02 -0.04 3.93 3.85 1nobB1 LYS 540 H 0.14 0.55 -0.13 -0.55 8.42 8.42 1nobB1 LYS 540 HA 0.03 0.22 0.91 -0.75 4.32 4.73 1nobB1 LYS 540 HB2 -0.27 0.07 0.31 -0.04 1.87 1.94 1nobB1 LYS 540 HB3 -1.19 0.02 0.18 -0.04 1.79 0.75 1nobB1 LYS 540 HG2 -0.18 0.10 -0.11 -0.04 1.46 1.23 1nobB1 LYS 540 HG3 -0.09 -0.20 -0.30 -0.04 1.46 0.82 1nobB1 LYS 540 HD2 -0.21 0.08 0.03 -0.04 1.69 1.55 1nobB1 LYS 540 HD3 -0.34 0.04 -0.00 -0.04 1.68 1.34 1nobB1 LYS 540 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1nobB1 LYS 540 HE3 -0.06 -0.10 -0.04 -0.04 2.99 2.76 1nobB1 PRO 541 HA -0.39 0.22 0.75 -0.51 4.44 4.51 1nobB1 PRO 541 HB2 -0.10 -0.01 0.03 -0.04 2.28 2.16 1nobB1 PRO 541 HB3 -0.17 0.00 0.05 -0.04 2.02 1.86 1nobB1 PRO 541 HG2 0.14 0.02 0.09 -0.04 2.03 2.23 1nobB1 PRO 541 HG3 0.09 -0.01 0.02 -0.04 2.03 2.09 1nobB1 PRO 541 HD2 0.26 0.22 -0.09 -0.04 3.68 4.04 1nobB1 PRO 541 HD3 0.19 0.12 -0.24 -0.04 3.65 3.68 1nobB1 ILE 542 H -0.14 0.76 0.49 -0.55 8.25 8.81 1nobB1 ILE 542 HA 0.12 0.15 0.69 -0.75 4.18 4.38 1nobB1 ILE 542 HB 0.23 0.10 0.08 -0.04 1.89 2.26 1nobB1 ILE 542 HG12 -0.00 -0.03 -0.26 -0.04 1.49 1.15 1nobB1 ILE 542 HG13 0.14 -0.11 -0.37 -0.04 1.21 0.83 1nobB1 ILE 542 HG23 0.25 0.11 -0.17 -0.04 0.93 1.09 1nobB1 ILE 542 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.66 1nobB1 THR 543 H 0.13 0.40 0.18 -0.55 8.28 8.44 1nobB1 THR 543 HA 0.05 0.29 1.35 -0.75 4.39 5.33 1nobB1 THR 543 HB 0.01 0.06 -0.03 -0.04 4.32 4.32 1nobB1 THR 543 HG23 0.02 0.00 -0.16 -0.04 1.22 1.03 1nobB1 MET 544 H 0.04 0.54 0.30 -0.55 8.47 8.82 1nobB1 MET 544 HA -0.34 0.41 1.26 -0.75 4.52 5.10 1nobB1 MET 544 HB2 0.23 -0.05 -0.04 -0.04 2.15 2.25 1nobB1 MET 544 HB3 0.03 -0.04 0.14 -0.04 2.03 2.12 1nobB1 MET 544 HG2 -0.36 0.03 -0.39 -0.04 2.63 1.87 1nobB1 MET 544 HG3 -1.41 -0.03 -0.14 -0.04 2.56 0.94 1nobB1 MET 544 HE3 0.14 0.01 -0.15 -0.04 2.10 2.05 1nobB1 LYS 545 H -0.30 0.94 0.46 -0.55 8.42 8.96 1nobB1 LYS 545 HA -0.15 0.19 0.99 -0.75 4.32 4.59 1nobB1 LYS 545 HB2 -0.12 -0.04 -0.01 -0.04 1.87 1.66 1nobB1 LYS 545 HB3 -0.20 -0.08 0.10 -0.04 1.79 1.57 1nobB1 LYS 545 HG2 -0.24 0.02 -0.37 -0.04 1.46 0.84 1nobB1 LYS 545 HG3 -0.14 0.01 -0.09 -0.04 1.46 1.20 1nobB1 LYS 545 HD2 -0.14 -0.05 -0.14 -0.04 1.69 1.32 1nobB1 LYS 545 HD3 -0.13 0.07 -0.15 -0.04 1.68 1.43 1nobB1 LYS 545 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.74 1nobB1 LYS 545 HE3 -0.07 -0.01 -0.09 -0.04 2.99 2.78 1nobB1 VAL 546 H -0.24 0.47 0.29 -0.55 8.24 8.21 1nobB1 VAL 546 HA -0.59 0.43 1.13 -0.75 4.13 4.35 1nobB1 VAL 546 HB -0.23 -0.03 0.25 -0.04 2.12 2.07 1nobB1 VAL 546 HG13 -0.67 0.00 -0.08 -0.04 0.97 0.19 1nobB1 VAL 546 HG23 -0.17 0.00 -0.18 -0.04 0.95 0.57 1nobB1 ALA 547 H -0.60 0.27 0.23 -0.55 8.40 7.76 1nobB1 ALA 547 HA -0.75 0.48 1.20 -0.75 4.34 4.51 1nobB1 ALA 547 HB3 -0.27 -0.02 -0.02 -0.04 1.41 1.06 1nobB1 PHE 548 H -0.35 0.69 0.30 -0.55 8.34 8.42 1nobB1 PHE 548 HA -0.23 0.24 1.15 -0.75 4.62 5.03 1nobB1 PHE 548 HB2 -0.49 0.04 0.02 -0.04 3.15 2.68 1nobB1 PHE 548 HB3 -0.37 -0.02 0.08 -0.04 3.06 2.70 1nobB1 PHE 548 HD2 -0.60 -0.01 -0.08 -0.04 7.28 6.55 1nobB1 PHE 548 HE2 0.01 0.00 -0.29 -0.04 7.38 7.06 1nobB1 PHE 548 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1nobB1 ASN 549 H 0.05 0.49 0.21 -0.55 8.53 8.73 1nobB1 ASN 549 HA 0.06 -0.17 0.25 -0.75 4.76 4.15 1nobB1 ASN 549 HB2 0.13 0.37 -0.31 -0.04 2.88 3.03 1nobB1 ASN 549 HB3 0.07 -0.14 0.04 -0.04 2.79 2.72 1nobB1 ASN 549 HD21 0.27 0.21 -0.33 -0.04 7.03 7.14 1nobB1 ASN 549 HD22 0.27 0.34 -0.23 -0.04 7.74 8.07 1nobB1 GLY 550 H -0.04 0.06 -0.62 -0.55 8.43 7.28 1nobB1 GLY 550 HA2 -0.02 0.19 0.51 -0.51 4.01 4.19 1nobB1 GLY 550 HA3 -0.06 0.03 0.11 -0.51 4.01 3.59 1nobB1 ILE 551 H -0.02 -0.02 -0.58 -0.55 8.25 7.08 1nobB1 ILE 551 HA -0.06 0.14 0.42 -0.75 4.18 3.92 1nobB1 ILE 551 HB -0.10 0.14 -0.22 -0.04 1.89 1.66 1nobB1 ILE 551 HG12 -0.15 0.00 0.08 -0.04 1.49 1.38 1nobB1 ILE 551 HG13 -0.14 0.03 0.03 -0.04 1.21 1.09 1nobB1 ILE 551 HG23 -0.05 -0.04 -0.20 -0.04 0.93 0.60 1nobB1 ILE 551 HD13 -0.50 -0.01 -0.02 -0.04 0.88 0.31 1nobB1 THR 552 H -0.03 0.24 -0.16 -0.55 8.28 7.78 1nobB1 THR 552 HA -0.02 0.23 0.47 -0.75 4.39 4.32 1nobB1 THR 552 HB -0.08 -0.17 -0.11 -0.04 4.32 3.92 1nobB1 THR 552 HG23 0.00 0.03 -0.19 -0.04 1.22 1.02 1nobB1 SER 553 H -0.07 0.01 -0.02 -0.55 8.46 7.84 1nobB1 SER 553 HA -0.04 0.24 0.61 -0.75 4.49 4.55 1nobB1 SER 553 HB2 -0.03 0.04 0.17 -0.04 3.95 4.08 1nobB1 SER 553 HB3 -0.03 0.20 -0.17 -0.04 3.93 3.89 1nobB1 LEU 554 H -0.05 0.21 -0.03 -0.55 8.37 7.96 1nobB1 LEU 554 HA -0.04 0.05 0.36 -0.75 4.35 3.97 1nobB1 LEU 554 HB2 -0.03 0.21 -0.08 -0.04 1.64 1.70 1nobB1 LEU 554 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 1nobB1 LEU 554 HG -0.02 0.02 -0.06 -0.04 1.64 1.55 1nobB1 LEU 554 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1nobB1 LEU 554 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.66 1nobB1 ASN 555 H -0.07 0.33 -0.81 -0.55 8.53 7.43 1nobB1 ASN 555 HA -0.09 0.24 0.90 -0.75 4.76 5.06 1nobB1 ASN 555 HB2 -0.03 0.06 0.07 -0.04 2.88 2.94 1nobB1 ASN 555 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 1nobB1 ASN 555 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1nobB1 ASN 555 HD22 -0.00 -0.06 0.06 -0.04 7.74 7.70 1nobB1 GLY 556 H -0.14 -0.23 -0.12 -0.55 8.43 7.39 1nobB1 GLY 556 HA2 -0.22 0.21 0.43 -0.51 4.01 3.92 1nobB1 GLY 556 HA3 -0.07 0.14 0.34 -0.51 4.01 3.91 1nobB1 TYR 557 H 0.17 0.77 0.24 -0.55 8.29 8.92 1nobB1 TYR 557 HA 0.07 0.15 0.82 -0.75 4.56 4.84 1nobB1 TYR 557 HB2 0.09 -0.06 -0.09 -0.04 3.06 2.97 1nobB1 TYR 557 HB3 0.01 0.03 0.10 -0.04 2.98 3.07 1nobB1 TYR 557 HD2 0.07 0.11 -0.10 -0.04 7.15 7.18 1nobB1 TYR 557 HE2 0.04 0.05 -0.05 -0.04 6.85 6.86 1nobB1 SER 558 H 0.20 0.25 0.26 -0.55 8.46 8.62 1nobB1 SER 558 HA 0.42 0.31 0.66 -0.75 4.49 5.11 1nobB1 SER 558 HB2 0.07 0.10 -0.01 -0.04 3.95 4.07 1nobB1 SER 558 HB3 0.09 0.08 -0.47 -0.04 3.93 3.59 1nobB1 LEU 559 H 0.10 0.51 0.33 -0.55 8.37 8.77 1nobB1 LEU 559 HA -0.25 0.31 0.91 -0.75 4.35 4.56 1nobB1 LEU 559 HB2 0.08 -0.05 0.06 -0.04 1.64 1.69 1nobB1 LEU 559 HB3 -0.46 0.05 -0.05 -0.04 1.64 1.14 1nobB1 LEU 559 HG 0.04 -0.06 -0.25 -0.04 1.64 1.33 1nobB1 LEU 559 HD13 0.48 0.01 -0.14 -0.04 0.93 1.23 1nobB1 LEU 559 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.77 1nobB1 THR 560 H -0.63 0.49 0.33 -0.55 8.28 7.92 1nobB1 THR 560 HA -0.37 0.31 1.05 -0.75 4.39 4.63 1nobB1 THR 560 HB -0.32 -0.08 0.03 -0.04 4.32 3.91 1nobB1 THR 560 HG23 -0.33 0.00 -0.21 -0.04 1.22 0.64 1nobB1 PHE 561 H -0.31 0.41 0.27 -0.55 8.34 8.15 1nobB1 PHE 561 HA -0.60 0.34 1.08 -0.75 4.62 4.69 1nobB1 PHE 561 HB2 -0.43 -0.12 0.13 -0.04 3.15 2.69 1nobB1 PHE 561 HB3 -1.25 0.03 -0.04 -0.04 3.06 1.76 1nobB1 PHE 561 HD2 -0.40 0.05 -0.11 -0.04 7.28 6.78 1nobB1 PHE 561 HE2 -0.88 0.00 -0.20 -0.04 7.38 6.26 1nobB1 PHE 561 HZ -0.07 0.00 -0.20 -0.04 7.32 7.02 1nobB1 MET 562 H -0.52 0.91 0.36 -0.55 8.47 8.67 1nobB1 MET 562 HA -0.22 0.27 1.01 -0.75 4.52 4.83 1nobB1 MET 562 HB2 -0.23 -0.03 0.12 -0.04 2.15 1.98 1nobB1 MET 562 HB3 -0.13 -0.03 -0.07 -0.04 2.03 1.76 1nobB1 MET 562 HG2 -0.25 -0.05 -0.41 -0.04 2.63 1.88 1nobB1 MET 562 HG3 -0.15 -0.00 -0.15 -0.04 2.56 2.22 1nobB1 MET 562 HE3 -0.17 -0.00 -0.15 -0.04 2.10 1.73 1nobB1 TRP 563 H 0.17 0.61 0.25 -0.55 7.97 8.45 1nobB1 TRP 563 HA 0.06 0.48 1.01 -0.75 4.62 5.43 1nobB1 TRP 563 HB2 0.22 -0.04 0.21 -0.04 3.23 3.57 1nobB1 TRP 563 HB3 0.28 0.04 -0.00 -0.04 3.23 3.50 1nobB1 TRP 563 HD1 0.06 0.00 -0.24 -0.04 7.22 7.01 1nobB1 TRP 563 HE1 0.02 0.03 -0.12 -0.04 10.20 10.08 1nobB1 TRP 563 HE3 0.11 0.12 -0.15 -0.04 7.59 7.63 1nobB1 TRP 563 HZ2 -0.12 0.06 -0.19 -0.04 7.44 7.14 1nobB1 TRP 563 HZ3 0.04 -0.05 -0.23 -0.04 7.13 6.86 1nobB1 TRP 563 HH2 -0.23 -0.00 -0.22 -0.04 7.19 6.70 1nobB1 SER 564 H 0.11 0.58 0.30 -0.55 8.46 8.90 1nobB1 SER 564 HA 0.08 0.21 0.95 -0.75 4.49 4.98 1nobB1 SER 564 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1nobB1 SER 564 HB3 0.03 -0.13 0.17 -0.04 3.93 3.95 1nobB1 GLY 565 H 0.04 0.09 0.20 -0.55 8.43 8.22 1nobB1 GLY 565 HA2 0.02 -0.05 0.39 -0.51 4.01 3.85 1nobB1 GLY 565 HA3 0.07 0.09 0.53 -0.51 4.01 4.18 1nobB1 LEU 566 H 0.05 0.16 0.18 -0.55 8.37 8.21 1nobB1 LEU 566 HA 0.29 0.28 0.86 -0.75 4.35 5.02 1nobB1 LEU 566 HB2 0.07 0.16 0.10 -0.04 1.64 1.93 1nobB1 LEU 566 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.72 1nobB1 LEU 566 HG 0.14 0.01 -0.17 -0.04 1.64 1.58 1nobB1 LEU 566 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.57 1nobB1 LEU 566 HD23 0.43 0.02 -0.25 -0.04 0.89 1.06 1nobB1 SER 567 H -0.01 0.04 0.10 -0.55 8.46 8.05 1nobB1 SER 567 HA -0.02 0.10 0.19 -0.75 4.49 4.00 1nobB1 SER 567 HB2 -0.06 -0.06 0.04 -0.04 3.95 3.83 1nobB1 SER 567 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.83 1nobB1 ASN 568 H -0.26 0.02 -0.61 -0.55 8.53 7.13 1nobB1 ASN 568 HA -0.22 -0.03 0.32 -0.75 4.76 4.08 1nobB1 ASN 568 HB2 -1.49 0.15 -0.09 -0.04 2.88 1.42 1nobB1 ASN 568 HB3 -0.41 -0.03 0.09 -0.04 2.79 2.41 1nobB1 ASN 568 HD21 -0.12 -0.14 -0.07 -0.04 7.03 6.66 1nobB1 ASN 568 HD22 -0.46 0.30 -0.08 -0.04 7.74 7.46 1nobB1 TYR 569 H -0.17 1.07 -0.35 -0.55 8.29 8.28 1nobB1 TYR 569 HA 0.02 0.18 0.96 -0.75 4.56 4.97 1nobB1 TYR 569 HB2 0.05 -0.01 0.14 -0.04 3.06 3.20 1nobB1 TYR 569 HB3 0.03 -0.03 0.10 -0.04 2.98 3.04 1nobB1 TYR 569 HD2 0.04 0.01 0.00 -0.04 7.15 7.16 1nobB1 TYR 569 HE2 0.03 0.21 0.06 -0.04 6.85 7.12 1nobB1 ILE 570 H 0.03 0.17 -0.19 -0.55 8.25 7.70 1nobB1 ILE 570 HA 0.05 0.13 0.29 -0.75 4.18 3.90 1nobB1 ILE 570 HB 0.02 -0.03 -0.00 -0.04 1.89 1.84 1nobB1 ILE 570 HG12 -0.01 0.36 0.04 -0.04 1.49 1.85 1nobB1 ILE 570 HG13 -0.00 -0.13 -0.03 -0.04 1.21 1.01 1nobB1 ILE 570 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 1nobB1 ILE 570 HD13 0.01 -0.10 -0.45 -0.04 0.88 0.29 1nobB1 ASN 571 H 0.03 0.67 0.18 -0.55 8.53 8.86 1nobB1 ASN 571 HA 0.03 -0.07 0.22 -0.75 4.76 4.18 1nobB1 ASN 571 HB2 0.03 0.11 -0.19 -0.04 2.88 2.79 1nobB1 ASN 571 HB3 0.02 -0.02 0.20 -0.04 2.79 2.95 1nobB1 ASN 571 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1nobB1 ASN 571 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 1nobB1 GLN 572 H 0.07 0.17 -0.25 -0.55 8.47 7.91 1nobB1 GLN 572 HA 0.03 0.16 0.88 -0.75 4.36 4.67 1nobB1 GLN 572 HB2 0.10 0.20 -0.01 -0.04 2.15 2.40 1nobB1 GLN 572 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1nobB1 GLN 572 HG2 0.04 -0.04 -0.09 -0.04 2.40 2.27 1nobB1 GLN 572 HG3 0.08 0.30 -0.43 -0.04 2.39 2.30 1nobB1 GLN 572 HE21 0.22 -0.02 0.02 -0.04 6.97 7.15 1nobB1 GLN 572 HE22 0.12 0.07 -0.07 -0.04 7.69 7.77 1nobB1 PRO 573 HA 0.03 0.10 0.43 -0.51 4.44 4.49 1nobB1 PRO 573 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.19 1nobB1 PRO 573 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 1nobB1 PRO 573 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.05 1nobB1 PRO 573 HG3 -0.03 -0.01 0.10 -0.04 2.03 2.04 1nobB1 PRO 573 HD2 -0.00 0.05 0.26 -0.04 3.68 3.95 1nobB1 PRO 573 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 1nobB1 PHE 574 H 0.12 0.89 0.38 -0.55 8.34 9.18 1nobB1 PHE 574 HA -0.07 0.11 0.76 -0.75 4.62 4.67 1nobB1 PHE 574 HB2 -0.03 0.04 0.13 -0.04 3.15 3.25 1nobB1 PHE 574 HB3 -0.06 -0.07 0.29 -0.04 3.06 3.18 1nobB1 PHE 574 HD2 -0.08 -0.02 -0.11 -0.04 7.28 7.03 1nobB1 PHE 574 HE2 -0.22 -0.01 -0.13 -0.04 7.38 6.98 1nobB1 PHE 574 HZ -0.46 -0.01 -0.08 -0.04 7.32 6.72 1nobB1 SER 575 H -0.66 0.30 0.23 -0.55 8.46 7.77 1nobB1 SER 575 HA -0.51 0.34 0.87 -0.75 4.49 4.43 1nobB1 SER 575 HB2 -0.23 0.05 0.10 -0.04 3.95 3.83 1nobB1 SER 575 HB3 -0.19 0.03 -0.01 -0.04 3.93 3.72 1nobB1 THR 576 H -0.57 0.36 0.27 -0.55 8.28 7.79 1nobB1 THR 576 HA -0.45 0.15 0.96 -0.75 4.39 4.30 1nobB1 THR 576 HB -0.46 0.04 0.12 -0.04 4.32 3.98 1nobB1 THR 576 HG23 -1.65 0.03 -0.04 -0.04 1.22 -0.49 1nobB1 PRO 577 HA -0.07 0.11 0.53 -0.51 4.44 4.50 1nobB1 PRO 577 HB2 0.03 0.13 -0.03 -0.04 2.28 2.37 1nobB1 PRO 577 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1nobB1 PRO 577 HG2 0.06 -0.09 0.12 -0.04 2.03 2.07 1nobB1 PRO 577 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 1nobB1 PRO 577 HD2 -0.01 0.08 0.07 -0.04 3.68 3.78 1nobB1 PRO 577 HD3 -0.14 0.17 0.25 -0.04 3.65 3.89 1nobB1 SER 578 H 0.00 0.09 0.12 -0.55 8.46 8.13 1nobB1 SER 578 HA 0.04 0.12 0.43 -0.75 4.49 4.32 1nobB1 SER 578 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1nobB1 SER 578 HB3 0.05 -0.03 0.10 -0.04 3.93 4.01 1nobB1 CYS 579 H 0.13 1.01 0.43 -0.55 8.50 9.52 1nobB1 CYS 579 HA 0.16 0.13 1.10 -0.75 4.58 5.21 1nobB1 CYS 579 HB2 0.29 0.02 0.10 -0.04 2.97 3.34 1nobB1 CYS 579 HB3 0.26 0.03 -0.03 -0.04 2.97 3.19 1nobB1 SER 580 H 0.18 0.11 0.19 -0.55 8.46 8.40 1nobB1 SER 580 HA 0.29 0.36 1.08 -0.75 4.49 5.46 1nobB1 SER 580 HB2 0.09 0.01 0.11 -0.04 3.95 4.12 1nobB1 SER 580 HB3 0.11 -0.04 0.04 -0.04 3.93 4.00 1nobB1 PHE 581 H 0.01 0.60 0.42 -0.55 8.34 8.81 1nobB1 PHE 581 HA 0.14 0.03 0.50 -0.75 4.62 4.53 1nobB1 PHE 581 HB2 0.24 0.01 0.07 -0.04 3.15 3.43 1nobB1 PHE 581 HB3 0.19 0.14 -0.16 -0.04 3.06 3.19 1nobB1 PHE 581 HD2 0.33 0.03 -0.31 -0.04 7.28 7.28 1nobB1 PHE 581 HE2 0.39 -0.02 -0.34 -0.04 7.38 7.37 1nobB1 PHE 581 HZ 0.46 -0.02 -0.22 -0.04 7.32 7.50 1nobB1 SER 582 H 0.26 0.26 0.24 -0.55 8.46 8.67 1nobB1 SER 582 HA -0.25 0.34 0.95 -0.75 4.49 4.77 1nobB1 SER 582 HB2 -0.09 -0.00 0.06 -0.04 3.95 3.88 1nobB1 SER 582 HB3 -0.08 -0.03 -0.06 -0.04 3.93 3.72 1nobB1 TYR 583 H -0.32 0.35 0.29 -0.55 8.29 8.06 1nobB1 TYR 583 HA -0.07 0.06 0.54 -0.75 4.56 4.33 1nobB1 TYR 583 HB2 -0.52 0.01 0.03 -0.04 3.06 2.55 1nobB1 TYR 583 HB3 -0.43 0.16 -0.13 -0.04 2.98 2.55 1nobB1 TYR 583 HD2 0.25 0.05 -0.52 -0.04 7.15 6.89 1nobB1 TYR 583 HE2 0.27 0.03 -0.33 -0.04 6.85 6.78 1nobB1 ILE 584 H 0.20 0.14 0.16 -0.55 8.25 8.20 1nobB1 ILE 584 HA 0.02 0.30 0.67 -0.75 4.18 4.42 1nobB1 ILE 584 HB -0.09 -0.05 0.14 -0.04 1.89 1.85 1nobB1 ILE 584 HG12 -0.01 0.03 0.04 -0.04 1.49 1.50 1nobB1 ILE 584 HG13 0.05 -0.05 0.10 -0.04 1.21 1.27 1nobB1 ILE 584 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.81 1nobB1 ILE 584 HD13 -0.09 0.00 0.03 -0.04 0.88 0.78 1nobB1 THR 585 H 0.00 0.57 0.28 -0.55 8.28 8.59 1nobB1 THR 585 HA 0.13 0.24 0.60 -0.75 4.39 4.60 1nobB1 THR 585 HB -0.04 -0.01 -0.10 -0.04 4.32 4.13 1nobB1 THR 585 HG23 -0.04 0.07 -0.23 -0.04 1.22 0.98 1nobB1 GLN 586 H -0.05 0.99 0.18 -0.55 8.47 9.05 1nobB1 GLN 586 HA -0.02 -0.13 0.38 -0.75 4.36 3.84 1nobB1 GLN 586 HB2 -0.13 0.06 -0.31 -0.04 2.15 1.72 1nobB1 GLN 586 HB3 -0.21 0.17 0.05 -0.04 2.02 2.00 1nobB1 GLN 586 HG2 -0.09 0.02 -0.08 -0.04 2.40 2.21 1nobB1 GLN 586 HG3 -0.03 -0.03 -0.28 -0.04 2.39 2.01 1nobB1 GLN 586 HE21 0.05 -0.04 0.03 -0.04 6.97 6.97 1nobB1 GLN 586 HE22 0.04 0.02 -0.06 -0.04 7.69 7.64 1nobB1 GLU 587 H -0.07 0.25 -0.43 -0.55 8.60 7.81 1nobB1 GLU 587 HA -0.03 0.18 0.44 -0.75 4.29 4.12 1nobB1 GLU 587 HB2 -0.02 0.04 -0.47 -0.04 2.09 1.60 1nobB1 GLU 587 HB3 -0.04 -0.12 -0.40 -0.04 1.99 1.39 1nobB1 GLU 587 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.19 1nobB1 GLU 587 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.31