============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 17 0.840 40.116 57.015 -2.989 -99.200 -91.000 PHE 21 1.000 31.300 56.479 3.601 -99.200 -91.000 TRP 23 1.040 28.601 57.909 8.692 -99.200 -91.000 TRP6 23 1.020 26.912 59.550 8.435 -99.200 -91.000 PHE 28 1.000 20.908 55.748 16.545 -99.200 -91.000 PHE 44 1.000 28.114 68.357 6.626 -99.200 -91.000 PHE 48 1.000 30.634 58.186 -0.831 -99.200 -91.000 TYR 49 0.840 37.552 61.191 -2.865 -99.200 -91.000 TYR 53 0.840 44.032 60.391 -9.626 -99.200 -91.000 TYR 55 0.840 31.575 63.264 -10.817 -99.200 -91.000 TYR 62 0.840 19.318 67.712 8.567 -99.200 -91.000 HIS 73 0.900 9.109 59.880 8.456 -99.200 -91.000 PHE 77 1.000 18.283 65.864 3.532 -99.200 -91.000 PHE 78 1.000 25.635 61.980 -3.461 -99.200 -91.000 TRP 91 1.040 31.537 69.297 -12.710 -99.200 -91.000 TRP6 91 1.020 30.897 68.370 -10.639 -99.200 -91.000 PHE 93 1.000 26.933 62.614 -8.716 -99.200 -91.000 HIS 109 0.900 19.701 44.788 4.667 -99.200 -91.000 PHE 114 1.000 19.131 60.827 -4.624 -99.200 -91.000 PHE 123 1.000 21.883 66.318 -7.349 -99.200 -91.000 PHE 139 1.000 17.157 56.155 4.208 -99.200 -91.000 TYR 151 0.840 15.933 48.518 10.558 -99.200 -91.000 PHE 158 1.000 27.590 48.844 11.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d00H1 ALA 334 HA 0.00 0.02 0.22 -0.75 4.34 3.82 1d00H1 ALA 334 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1d00H1 MET 335 H 0.01 0.20 0.05 -0.55 8.47 8.18 1d00H1 MET 335 HA 0.01 0.01 0.38 -0.75 4.52 4.17 1d00H1 ALA 336 H 0.01 1.19 -0.20 -0.55 8.40 8.85 1d00H1 ALA 336 HA 0.01 0.18 0.80 -0.75 4.34 4.58 1d00H1 ALA 336 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 1d00H1 ASP 337 H 0.00 0.26 0.19 -0.55 8.40 8.31 1d00H1 ASP 337 HA 0.01 0.09 0.57 -0.75 4.63 4.54 1d00H1 LEU 338 H 0.01 0.35 -0.03 -0.55 8.37 8.15 1d00H1 LEU 338 HA 0.01 0.09 0.41 -0.75 4.35 4.10 1d00H1 LEU 338 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 1d00H1 LEU 338 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1d00H1 LEU 338 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 1d00H1 LEU 338 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1d00H1 LEU 338 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1d00H1 GLU 339 H 0.01 0.17 -0.32 -0.55 8.60 7.91 1d00H1 GLU 339 HA 0.02 0.06 0.33 -0.75 4.29 3.95 1d00H1 GLN 340 H 0.02 0.24 -0.04 -0.55 8.47 8.14 1d00H1 GLN 340 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1d00H1 LYS 341 H 0.01 0.33 -0.50 -0.55 8.42 7.71 1d00H1 LYS 341 HA 0.02 -0.02 0.44 -0.75 4.32 4.00 1d00H1 VAL 342 H 0.02 0.64 0.04 -0.55 8.24 8.40 1d00H1 VAL 342 HA 0.03 0.01 0.52 -0.75 4.13 3.94 1d00H1 VAL 342 HB 0.03 0.09 0.16 -0.04 2.12 2.36 1d00H1 VAL 342 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1d00H1 VAL 342 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 1d00H1 LEU 343 H 0.03 0.37 -0.16 -0.55 8.37 8.07 1d00H1 LEU 343 HA 0.05 0.04 0.41 -0.75 4.35 4.10 1d00H1 LEU 343 HB2 0.04 0.09 0.16 -0.04 1.64 1.88 1d00H1 LEU 343 HB3 0.05 -0.00 -0.01 -0.04 1.64 1.63 1d00H1 LEU 343 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 1d00H1 LEU 343 HD13 0.03 -0.03 -0.34 -0.04 0.93 0.55 1d00H1 LEU 343 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1d00H1 GLU 344 H 0.03 0.70 -0.00 -0.55 8.60 8.78 1d00H1 GLU 344 HA 0.04 0.01 0.49 -0.75 4.29 4.07 1d00H1 MET 345 H 0.05 0.56 0.04 -0.55 8.47 8.57 1d00H1 MET 345 HA 0.10 -0.04 0.36 -0.75 4.52 4.18 1d00H1 MET 345 HB2 0.05 0.10 0.19 -0.04 2.15 2.45 1d00H1 MET 345 HB3 0.06 -0.05 0.06 -0.04 2.03 2.05 1d00H1 MET 345 HG2 0.06 -0.08 0.10 -0.04 2.63 2.67 1d00H1 MET 345 HG3 0.05 0.41 0.24 -0.04 2.56 3.22 1d00H1 MET 345 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1d00H1 GLU 346 H 0.06 0.40 -0.59 -0.55 8.60 7.93 1d00H1 GLU 346 HA 0.07 -0.04 0.43 -0.75 4.29 4.00 1d00H1 GLU 346 HB2 0.05 -0.04 0.14 -0.04 2.09 2.21 1d00H1 GLU 346 HB3 0.06 0.13 0.21 -0.04 1.99 2.34 1d00H1 GLU 346 HG2 0.07 0.03 -0.11 -0.04 2.34 2.29 1d00H1 GLU 346 HG3 0.06 -0.07 0.12 -0.04 2.34 2.41 1d00H1 ALA 347 H 0.09 0.79 -0.04 -0.55 8.40 8.70 1d00H1 ALA 347 HA 0.13 0.14 1.07 -0.75 4.34 4.93 1d00H1 ALA 347 HB3 0.16 -0.06 0.15 -0.04 1.41 1.61 1d00H1 SER 348 H 0.12 0.33 0.02 -0.55 8.46 8.39 1d00H1 SER 348 HA 0.12 0.16 0.63 -0.75 4.49 4.65 1d00H1 SER 348 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.90 1d00H1 SER 348 HB3 0.09 0.02 0.09 -0.04 3.93 4.09 1d00H1 THR 349 H 0.07 0.12 0.38 -0.55 8.28 8.31 1d00H1 THR 349 HA 0.15 0.20 0.82 -0.75 4.39 4.81 1d00H1 THR 349 HB 0.15 -0.13 0.19 -0.04 4.32 4.49 1d00H1 THR 349 HG23 0.18 0.07 -0.04 -0.04 1.22 1.38 1d00H1 TYR 350 H 0.25 0.17 0.10 -0.55 8.29 8.26 1d00H1 TYR 350 HA 0.22 0.21 0.83 -0.75 4.56 5.06 1d00H1 TYR 350 HB2 0.02 0.02 -0.00 -0.04 3.06 3.06 1d00H1 TYR 350 HB3 -0.00 -0.16 -0.18 -0.04 2.98 2.59 1d00H1 TYR 350 HD2 -0.11 0.03 -0.20 -0.04 7.15 6.82 1d00H1 TYR 350 HE2 -0.44 0.10 -0.10 -0.04 6.85 6.37 1d00H1 ASP 351 H 0.19 0.06 -0.01 -0.55 8.40 8.09 1d00H1 ASP 351 HA 0.15 0.38 0.89 -0.75 4.63 5.30 1d00H1 ASP 351 HB2 0.09 0.02 0.23 -0.04 2.71 3.01 1d00H1 ASP 351 HB3 0.12 0.01 -0.09 -0.04 2.70 2.69 1d00H1 GLY 352 H 0.26 0.58 0.11 -0.55 8.43 8.83 1d00H1 GLY 352 HA2 0.36 -0.01 0.22 -0.51 4.01 4.08 1d00H1 GLY 352 HA3 0.18 0.20 0.49 -0.51 4.01 4.37 1d00H1 VAL 353 H 0.12 0.00 -0.52 -0.55 8.24 7.29 1d00H1 VAL 353 HA 0.01 0.35 1.13 -0.75 4.13 4.87 1d00H1 VAL 353 HB 0.04 -0.06 0.07 -0.04 2.12 2.12 1d00H1 VAL 353 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 1d00H1 VAL 353 HG23 0.04 0.04 -0.06 -0.04 0.95 0.93 1d00H1 PHE 354 H -0.09 0.64 0.32 -0.55 8.34 8.65 1d00H1 PHE 354 HA -0.22 0.19 0.93 -0.75 4.62 4.76 1d00H1 PHE 354 HB2 -1.60 -0.02 -0.30 -0.04 3.15 1.19 1d00H1 PHE 354 HB3 -0.91 -0.06 -0.01 -0.04 3.06 2.04 1d00H1 PHE 354 HD2 -0.20 -0.05 -0.10 -0.04 7.28 6.89 1d00H1 PHE 354 HE2 -0.19 0.11 -0.07 -0.04 7.38 7.20 1d00H1 PHE 354 HZ -0.16 -0.04 -0.03 -0.04 7.32 7.05 1d00H1 ILE 355 H -0.63 0.30 0.13 -0.55 8.25 7.50 1d00H1 ILE 355 HA -0.15 0.24 1.10 -0.75 4.18 4.61 1d00H1 ILE 355 HB -0.13 0.02 0.13 -0.04 1.89 1.86 1d00H1 ILE 355 HG12 -0.06 0.02 -0.05 -0.04 1.49 1.36 1d00H1 ILE 355 HG13 -0.09 -0.06 -0.30 -0.04 1.21 0.72 1d00H1 ILE 355 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 1d00H1 ILE 355 HD13 -0.07 -0.00 -0.08 -0.04 0.88 0.69 1d00H1 TRP 356 H 0.05 0.88 0.30 -0.55 7.97 8.66 1d00H1 TRP 356 HA -0.28 0.16 0.86 -0.75 4.62 4.61 1d00H1 TRP 356 HB2 0.12 0.01 -0.05 -0.04 3.23 3.27 1d00H1 TRP 356 HB3 0.02 -0.06 0.16 -0.04 3.23 3.30 1d00H1 TRP 356 HD1 0.04 0.05 -0.01 -0.04 7.22 7.26 1d00H1 TRP 356 HE1 0.08 0.05 -0.04 -0.04 10.20 10.24 1d00H1 TRP 356 HE3 0.13 -0.02 -0.12 -0.04 7.59 7.54 1d00H1 TRP 356 HZ2 0.07 0.11 -0.32 -0.04 7.44 7.26 1d00H1 TRP 356 HZ3 0.09 -0.06 -0.25 -0.04 7.13 6.86 1d00H1 TRP 356 HH2 0.04 0.07 -0.30 -0.04 7.19 6.96 1d00H1 LYS 357 H 0.13 0.26 0.18 -0.55 8.42 8.44 1d00H1 LYS 357 HA -0.55 0.24 0.95 -0.75 4.32 4.21 1d00H1 LYS 357 HB2 -0.11 0.00 0.03 -0.04 1.87 1.76 1d00H1 LYS 357 HB3 -0.08 -0.00 0.19 -0.04 1.79 1.85 1d00H1 LYS 357 HG2 -0.43 -0.03 -0.29 -0.04 1.46 0.66 1d00H1 LYS 357 HG3 -1.48 0.03 -0.08 -0.04 1.46 -0.10 1d00H1 LYS 357 HD2 0.07 0.01 -0.03 -0.04 1.69 1.69 1d00H1 LYS 357 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.54 1d00H1 LYS 357 HE2 -0.15 -0.03 -0.09 -0.04 2.99 2.68 1d00H1 LYS 357 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.83 1d00H1 ILE 358 H -0.49 0.56 0.29 -0.55 8.25 8.05 1d00H1 ILE 358 HA -0.27 0.14 0.84 -0.75 4.18 4.14 1d00H1 ILE 358 HB -0.34 -0.09 0.17 -0.04 1.89 1.60 1d00H1 ILE 358 HG12 -1.30 0.06 -0.14 -0.04 1.49 0.08 1d00H1 ILE 358 HG13 -1.30 0.01 -0.23 -0.04 1.21 -0.36 1d00H1 ILE 358 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.66 1d00H1 ILE 358 HD13 -1.10 -0.01 -0.11 -0.04 0.88 -0.38 1d00H1 SER 359 H -0.08 0.19 0.14 -0.55 8.46 8.17 1d00H1 SER 359 HA -0.07 0.19 0.91 -0.75 4.49 4.77 1d00H1 SER 359 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1d00H1 SER 359 HB3 -0.02 -0.06 0.17 -0.04 3.93 3.97 1d00H1 ASP 360 H 0.01 0.25 0.25 -0.55 8.40 8.36 1d00H1 ASP 360 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1d00H1 ASP 360 HB2 0.00 0.00 -0.24 -0.04 2.71 2.43 1d00H1 ASP 360 HB3 -0.01 0.05 0.23 -0.04 2.70 2.93 1d00H1 PHE 361 H 0.13 0.47 -0.24 -0.55 8.34 8.15 1d00H1 PHE 361 HA -0.08 0.10 0.18 -0.75 4.62 4.06 1d00H1 PHE 361 HB2 -0.10 0.15 -0.12 -0.04 3.15 3.04 1d00H1 PHE 361 HB3 -0.05 -0.12 -0.17 -0.04 3.06 2.67 1d00H1 PHE 361 HD2 -0.08 -0.00 -0.14 -0.04 7.28 7.01 1d00H1 PHE 361 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.25 1d00H1 PHE 361 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 1d00H1 ALA 362 H 0.09 0.12 -0.11 -0.55 8.40 7.96 1d00H1 ALA 362 HA -0.21 0.10 0.34 -0.75 4.34 3.82 1d00H1 ALA 362 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1d00H1 ARG 363 H -0.06 0.15 -0.32 -0.55 8.46 7.68 1d00H1 ARG 363 HA -0.06 0.06 0.48 -0.75 4.34 4.07 1d00H1 ARG 363 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 1d00H1 ARG 363 HB3 -0.04 0.16 0.14 -0.04 1.80 2.02 1d00H1 ARG 363 HG2 -0.04 0.01 -0.21 -0.04 1.67 1.40 1d00H1 ARG 363 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1d00H1 ARG 363 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1d00H1 ARG 363 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1d00H1 LYS 364 H -0.11 0.52 0.02 -0.55 8.42 8.29 1d00H1 LYS 364 HA -0.08 0.03 0.44 -0.75 4.32 3.96 1d00H1 LYS 364 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 1d00H1 LYS 364 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.63 1d00H1 LYS 364 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1d00H1 LYS 364 HG3 -0.04 0.08 0.07 -0.04 1.46 1.53 1d00H1 LYS 364 HD2 -0.03 0.07 -0.12 -0.04 1.69 1.56 1d00H1 LYS 364 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1d00H1 LYS 364 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 1d00H1 LYS 364 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1d00H1 ARG 365 H -0.35 0.58 -0.27 -0.55 8.46 7.87 1d00H1 ARG 365 HA -0.25 0.02 0.42 -0.75 4.34 3.77 1d00H1 ARG 365 HB2 -0.96 0.10 0.02 -0.04 1.90 1.02 1d00H1 ARG 365 HB3 -0.35 0.06 0.05 -0.04 1.80 1.52 1d00H1 ARG 365 HG2 -0.27 0.02 0.02 -0.04 1.67 1.39 1d00H1 ARG 365 HG3 -0.45 -0.04 -0.05 -0.04 1.67 1.09 1d00H1 ARG 365 HD2 -0.10 -0.01 -0.09 -0.04 3.22 2.98 1d00H1 ARG 365 HD3 -0.12 -0.06 -0.25 -0.04 3.22 2.75 1d00H1 GLN 366 H -0.15 0.52 -0.09 -0.55 8.47 8.19 1d00H1 GLN 366 HA -0.07 0.02 0.43 -0.75 4.36 3.98 1d00H1 GLN 366 HB2 -0.06 0.00 0.13 -0.04 2.15 2.18 1d00H1 GLN 366 HB3 -0.07 0.10 0.24 -0.04 2.02 2.24 1d00H1 GLN 366 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 1d00H1 GLN 366 HG3 -0.04 0.01 -0.23 -0.04 2.39 2.09 1d00H1 GLN 366 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 1d00H1 GLN 366 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.58 1d00H1 GLU 367 H -0.08 0.59 -0.23 -0.55 8.60 8.34 1d00H1 GLU 367 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 1d00H1 GLU 367 HB2 -0.06 0.17 0.09 -0.04 2.09 2.26 1d00H1 GLU 367 HB3 -0.04 -0.10 0.02 -0.04 1.99 1.83 1d00H1 GLU 367 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.20 1d00H1 GLU 367 HG3 -0.05 0.40 0.05 -0.04 2.34 2.70 1d00H1 ALA 368 H -0.07 0.34 -0.53 -0.55 8.40 7.60 1d00H1 ALA 368 HA -0.02 0.02 0.22 -0.75 4.34 3.81 1d00H1 ALA 368 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 1d00H1 VAL 369 H -0.04 0.56 0.02 -0.55 8.24 8.23 1d00H1 VAL 369 HA -0.00 0.03 0.38 -0.75 4.13 3.79 1d00H1 VAL 369 HB -0.03 0.05 0.17 -0.04 2.12 2.26 1d00H1 VAL 369 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 1d00H1 VAL 369 HG23 -0.03 0.06 0.01 -0.04 0.95 0.95 1d00H1 ALA 370 H -0.02 0.51 -0.27 -0.55 8.40 8.07 1d00H1 ALA 370 HA -0.01 0.07 0.42 -0.75 4.34 4.06 1d00H1 ALA 370 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 1d00H1 GLY 371 H -0.01 0.36 -0.66 -0.55 8.43 7.58 1d00H1 GLY 371 HA2 0.01 0.04 0.25 -0.51 4.01 3.79 1d00H1 GLY 371 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1d00H1 ARG 372 H -0.01 0.14 -0.21 -0.55 8.46 7.83 1d00H1 ARG 372 HA -0.01 0.05 0.46 -0.75 4.34 4.08 1d00H1 ARG 372 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.88 1d00H1 ARG 372 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 1d00H1 ARG 372 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1d00H1 ARG 372 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 1d00H1 ARG 372 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1d00H1 ARG 372 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1d00H1 ILE 373 H -0.03 0.67 -0.12 -0.55 8.25 8.22 1d00H1 ILE 373 HA -0.04 0.21 0.82 -0.75 4.18 4.42 1d00H1 ILE 373 HB -0.04 -0.07 -0.00 -0.04 1.89 1.74 1d00H1 ILE 373 HG12 -0.02 0.14 -0.12 -0.04 1.49 1.45 1d00H1 ILE 373 HG13 -0.02 -0.10 -0.41 -0.04 1.21 0.64 1d00H1 ILE 373 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1d00H1 ILE 373 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.76 1d00H1 PRO 374 HA 0.01 0.03 0.46 -0.51 4.44 4.43 1d00H1 PRO 374 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 1d00H1 PRO 374 HB3 0.12 0.03 0.06 -0.04 2.02 2.18 1d00H1 PRO 374 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1d00H1 PRO 374 HG3 0.01 0.05 -0.05 -0.04 2.03 2.01 1d00H1 PRO 374 HD2 -0.05 0.05 0.08 -0.04 3.68 3.72 1d00H1 PRO 374 HD3 -0.02 0.34 -0.47 -0.04 3.65 3.46 1d00H1 ALA 375 H -0.21 0.21 -0.13 -0.55 8.40 7.72 1d00H1 ALA 375 HA -0.34 0.26 0.97 -0.75 4.34 4.48 1d00H1 ALA 375 HB3 -1.20 -0.02 -0.20 -0.04 1.41 -0.05 1d00H1 ILE 376 H -0.15 0.56 0.32 -0.55 8.25 8.43 1d00H1 ILE 376 HA -0.09 0.15 0.88 -0.75 4.18 4.36 1d00H1 ILE 376 HB 0.20 -0.06 0.03 -0.04 1.89 2.02 1d00H1 ILE 376 HG12 -0.00 0.08 -0.15 -0.04 1.49 1.37 1d00H1 ILE 376 HG13 -0.05 -0.08 -0.47 -0.04 1.21 0.57 1d00H1 ILE 376 HG23 0.28 0.06 -0.02 -0.04 0.93 1.21 1d00H1 ILE 376 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1d00H1 PHE 377 H 0.12 0.16 0.17 -0.55 8.34 8.23 1d00H1 PHE 377 HA -0.08 0.22 0.94 -0.75 4.62 4.95 1d00H1 PHE 377 HB2 -0.06 -0.05 0.07 -0.04 3.15 3.06 1d00H1 PHE 377 HB3 -0.15 0.16 0.02 -0.04 3.06 3.05 1d00H1 PHE 377 HD2 -0.09 0.05 -0.07 -0.04 7.28 7.13 1d00H1 PHE 377 HE2 -0.09 -0.01 -0.12 -0.04 7.38 7.12 1d00H1 PHE 377 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.07 1d00H1 SER 378 H -0.36 0.40 0.30 -0.55 8.46 8.25 1d00H1 SER 378 HA -0.75 0.13 0.71 -0.75 4.49 3.83 1d00H1 SER 378 HB2 -1.82 0.03 0.13 -0.04 3.95 2.25 1d00H1 SER 378 HB3 -2.83 -0.07 0.02 -0.04 3.93 1.00 1d00H1 PRO 379 HA -0.12 0.04 0.52 -0.51 4.44 4.37 1d00H1 PRO 379 HB2 0.09 0.13 -0.04 -0.04 2.28 2.42 1d00H1 PRO 379 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 1d00H1 PRO 379 HG2 0.18 0.08 0.09 -0.04 2.03 2.33 1d00H1 PRO 379 HG3 0.07 0.02 0.04 -0.04 2.03 2.11 1d00H1 PRO 379 HD2 0.17 0.11 0.16 -0.04 3.68 4.08 1d00H1 PRO 379 HD3 -0.34 0.07 0.22 -0.04 3.65 3.55 1d00H1 ALA 380 H -0.17 0.04 0.15 -0.55 8.40 7.87 1d00H1 ALA 380 HA -0.45 0.27 0.83 -0.75 4.34 4.25 1d00H1 ALA 380 HB3 -0.36 -0.02 0.06 -0.04 1.41 1.05 1d00H1 PHE 381 H -0.82 0.70 0.43 -0.55 8.34 8.09 1d00H1 PHE 381 HA -0.30 0.08 0.80 -0.75 4.62 4.44 1d00H1 PHE 381 HB2 -0.11 -0.07 0.15 -0.04 3.15 3.08 1d00H1 PHE 381 HB3 -0.53 0.11 -0.11 -0.04 3.06 2.49 1d00H1 PHE 381 HD2 -0.60 0.06 -0.23 -0.04 7.28 6.46 1d00H1 PHE 381 HE2 -0.09 -0.03 -0.28 -0.04 7.38 6.94 1d00H1 PHE 381 HZ 0.22 -0.03 -0.23 -0.04 7.32 7.25 1d00H1 TYR 382 H 0.15 0.52 0.29 -0.55 8.29 8.70 1d00H1 TYR 382 HA -0.14 0.35 1.08 -0.75 4.56 5.10 1d00H1 TYR 382 HB2 -0.10 -0.02 0.00 -0.04 3.06 2.90 1d00H1 TYR 382 HB3 0.03 -0.10 0.03 -0.04 2.98 2.90 1d00H1 TYR 382 HD2 -0.34 0.11 -0.25 -0.04 7.15 6.62 1d00H1 TYR 382 HE2 -0.11 -0.01 -0.11 -0.04 6.85 6.58 1d00H1 THR 383 H 0.26 0.31 0.21 -0.55 8.28 8.52 1d00H1 THR 383 HA 0.23 0.05 0.45 -0.75 4.39 4.37 1d00H1 THR 383 HB 0.22 0.06 0.03 -0.04 4.32 4.58 1d00H1 THR 383 HG23 0.30 0.04 0.00 -0.04 1.22 1.53 1d00H1 SER 384 H 0.23 0.15 0.04 -0.55 8.46 8.34 1d00H1 SER 384 HA 0.16 0.50 0.62 -0.75 4.49 5.01 1d00H1 SER 384 HB2 0.09 -0.03 0.14 -0.04 3.95 4.11 1d00H1 SER 384 HB3 0.11 0.15 -0.12 -0.04 3.93 4.03 1d00H1 ARG 385 H 0.03 0.20 0.16 -0.55 8.46 8.30 1d00H1 ARG 385 HA -0.20 0.08 0.35 -0.75 4.34 3.82 1d00H1 ARG 385 HB2 -0.21 0.02 0.16 -0.04 1.90 1.82 1d00H1 ARG 385 HB3 -0.23 -0.01 0.07 -0.04 1.80 1.59 1d00H1 ARG 385 HG2 -0.44 -0.00 0.01 -0.04 1.67 1.19 1d00H1 ARG 385 HG3 -1.13 0.03 -0.09 -0.04 1.67 0.44 1d00H1 ARG 385 HD2 -1.24 0.02 0.10 -0.04 3.22 2.06 1d00H1 ARG 385 HD3 -0.70 -0.01 0.04 -0.04 3.22 2.51 1d00H1 TYR 386 H 0.07 0.04 -0.35 -0.55 8.29 7.50 1d00H1 TYR 386 HA -0.02 0.25 0.86 -0.75 4.56 4.88 1d00H1 TYR 386 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.03 1d00H1 TYR 386 HB3 -0.02 0.02 0.16 -0.04 2.98 3.10 1d00H1 TYR 386 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.02 1d00H1 TYR 386 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 1d00H1 GLY 387 H 0.12 0.54 -0.30 -0.55 8.43 8.25 1d00H1 GLY 387 HA2 -0.02 0.20 0.52 -0.51 4.01 4.20 1d00H1 GLY 387 HA3 0.14 -0.18 0.37 -0.51 4.01 3.83 1d00H1 TYR 388 H 0.31 0.05 0.17 -0.55 8.29 8.27 1d00H1 TYR 388 HA 0.15 0.12 0.57 -0.75 4.56 4.64 1d00H1 TYR 388 HB2 0.19 -0.08 0.06 -0.04 3.06 3.19 1d00H1 TYR 388 HB3 0.15 0.13 0.06 -0.04 2.98 3.27 1d00H1 TYR 388 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.13 1d00H1 TYR 388 HE2 -0.88 0.10 -0.01 -0.04 6.85 6.02 1d00H1 LYS 389 H 0.15 0.18 0.22 -0.55 8.42 8.42 1d00H1 LYS 389 HA -0.70 0.26 0.87 -0.75 4.32 4.00 1d00H1 LYS 389 HB2 0.07 -0.03 0.02 -0.04 1.87 1.88 1d00H1 LYS 389 HB3 -0.09 0.01 -0.10 -0.04 1.79 1.57 1d00H1 LYS 389 HG2 -0.48 0.01 -0.18 -0.04 1.46 0.76 1d00H1 LYS 389 HG3 -1.02 0.02 -0.02 -0.04 1.46 0.40 1d00H1 LYS 389 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1d00H1 LYS 389 HD3 -0.11 0.10 -0.19 -0.04 1.68 1.43 1d00H1 LYS 389 HE2 -0.24 -0.02 -0.08 -0.04 2.99 2.61 1d00H1 LYS 389 HE3 -0.16 -0.02 -0.05 -0.04 2.99 2.72 1d00H1 MET 390 H -0.87 0.74 0.43 -0.55 8.47 8.22 1d00H1 MET 390 HA -0.58 0.19 1.00 -0.75 4.52 4.38 1d00H1 MET 390 HB2 -1.30 -0.05 -0.10 -0.04 2.15 0.67 1d00H1 MET 390 HB3 -0.91 0.04 0.09 -0.04 2.03 1.22 1d00H1 MET 390 HG2 -0.33 0.03 -0.16 -0.04 2.63 2.13 1d00H1 MET 390 HG3 -0.27 -0.15 -0.92 -0.04 2.56 1.19 1d00H1 MET 390 HE3 -0.33 0.02 -0.28 -0.04 2.10 1.46 1d00H1 CYS 391 H -0.63 0.58 0.38 -0.55 8.50 8.29 1d00H1 CYS 391 HA -0.34 0.17 0.49 -0.75 4.58 4.15 1d00H1 CYS 391 HB2 -0.34 0.13 -0.04 -0.04 2.97 2.68 1d00H1 CYS 391 HB3 -0.40 -0.00 -0.24 -0.04 2.97 2.28 1d00H1 LEU 392 H -0.28 0.19 0.17 -0.55 8.37 7.90 1d00H1 LEU 392 HA 0.05 0.25 1.08 -0.75 4.35 4.98 1d00H1 LEU 392 HB2 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1d00H1 LEU 392 HB3 0.22 0.05 0.03 -0.04 1.64 1.90 1d00H1 LEU 392 HG 0.20 -0.03 -0.20 -0.04 1.64 1.56 1d00H1 LEU 392 HD13 0.35 -0.00 -0.18 -0.04 0.93 1.06 1d00H1 LEU 392 HD23 0.36 0.03 -0.19 -0.04 0.89 1.05 1d00H1 ARG 393 H 0.22 0.65 0.26 -0.55 8.46 9.03 1d00H1 ARG 393 HA 0.10 0.38 1.01 -0.75 4.34 5.07 1d00H1 ARG 393 HB2 0.13 -0.01 -0.25 -0.04 1.90 1.74 1d00H1 ARG 393 HB3 0.15 -0.10 -0.06 -0.04 1.80 1.74 1d00H1 ARG 393 HG2 -0.33 -0.00 -0.29 -0.04 1.67 1.01 1d00H1 ARG 393 HG3 -0.75 0.06 -0.30 -0.04 1.67 0.64 1d00H1 ARG 393 HD2 -0.24 -0.01 -0.18 -0.04 3.22 2.75 1d00H1 ARG 393 HD3 -0.24 -0.05 -0.21 -0.04 3.22 2.68 1d00H1 ILE 394 H 0.24 0.63 0.29 -0.55 8.25 8.86 1d00H1 ILE 394 HA 0.32 0.28 1.11 -0.75 4.18 5.15 1d00H1 ILE 394 HB 0.38 -0.05 -0.14 -0.04 1.89 2.04 1d00H1 ILE 394 HG12 0.12 -0.02 -0.33 -0.04 1.49 1.22 1d00H1 ILE 394 HG13 0.14 0.09 -0.13 -0.04 1.21 1.26 1d00H1 ILE 394 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 1d00H1 ILE 394 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1d00H1 TYR 395 H 0.42 0.72 0.28 -0.55 8.29 9.16 1d00H1 TYR 395 HA 0.05 0.45 1.09 -0.75 4.56 5.40 1d00H1 TYR 395 HB2 0.16 -0.20 0.12 -0.04 3.06 3.10 1d00H1 TYR 395 HB3 0.07 0.14 -0.05 -0.04 2.98 3.11 1d00H1 TYR 395 HD2 0.20 0.09 -0.20 -0.04 7.15 7.19 1d00H1 TYR 395 HE2 -0.15 0.00 -0.20 -0.04 6.85 6.47 1d00H1 LEU 396 H 0.03 0.33 0.07 -0.55 8.37 8.25 1d00H1 LEU 396 HA 0.08 0.02 0.36 -0.75 4.35 4.05 1d00H1 LEU 396 HB2 -0.06 0.12 0.07 -0.04 1.64 1.74 1d00H1 LEU 396 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.54 1d00H1 LEU 396 HG -0.03 0.04 -0.09 -0.04 1.64 1.51 1d00H1 LEU 396 HD13 -0.19 0.04 -0.30 -0.04 0.93 0.44 1d00H1 LEU 396 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.75 1d00H1 ASN 397 H 0.11 0.12 -0.41 -0.55 8.53 7.80 1d00H1 ASN 397 HA 0.05 0.25 0.86 -0.75 4.76 5.16 1d00H1 ASN 397 HB2 0.01 -0.02 -0.22 -0.04 2.88 2.61 1d00H1 ASN 397 HB3 0.04 0.07 -0.11 -0.04 2.79 2.76 1d00H1 ASN 397 HD21 0.02 0.01 0.11 -0.04 7.03 7.13 1d00H1 ASN 397 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 1d00H1 GLY 398 H 0.16 0.26 -0.06 -0.55 8.43 8.25 1d00H1 GLY 398 HA2 0.12 -0.06 0.25 -0.51 4.01 3.81 1d00H1 GLY 398 HA3 0.09 0.16 0.30 -0.51 4.01 4.05 1d00H1 ASP 399 H 0.00 0.25 0.02 -0.55 8.40 8.12 1d00H1 ASP 399 HA -0.16 0.22 0.76 -0.75 4.63 4.70 1d00H1 ASP 399 HB2 -1.47 0.09 -0.14 -0.04 2.71 1.15 1d00H1 ASP 399 HB3 -0.20 -0.06 -0.04 -0.04 2.70 2.36 1d00H1 GLY 400 H -0.08 0.21 0.11 -0.55 8.43 8.12 1d00H1 GLY 400 HA2 -0.03 0.11 0.34 -0.51 4.01 3.93 1d00H1 GLY 400 HA3 -0.02 0.00 0.41 -0.51 4.01 3.89 1d00H1 THR 401 H -0.01 0.11 0.21 -0.55 8.28 8.04 1d00H1 THR 401 HA -0.01 0.09 0.35 -0.75 4.39 4.07 1d00H1 THR 401 HB -0.03 0.04 0.05 -0.04 4.32 4.34 1d00H1 THR 401 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 1d00H1 GLY 402 H -0.01 0.42 -0.43 -0.55 8.43 7.87 1d00H1 GLY 402 HA2 0.04 0.19 0.77 -0.51 4.01 4.50 1d00H1 GLY 402 HA3 0.02 0.15 0.23 -0.51 4.01 3.90 1d00H1 ARG 403 H 0.02 0.50 -0.42 -0.55 8.46 8.00 1d00H1 ARG 403 HA 0.05 0.03 0.23 -0.75 4.34 3.89 1d00H1 GLY 404 H 0.05 1.01 0.43 -0.55 8.43 9.38 1d00H1 GLY 404 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 1d00H1 GLY 404 HA3 0.03 0.03 0.44 -0.51 4.01 4.00 1d00H1 THR 405 H 0.09 0.38 -0.68 -0.55 8.28 7.53 1d00H1 THR 405 HA -0.01 0.18 1.05 -0.75 4.39 4.85 1d00H1 THR 405 HB 0.04 -0.12 0.02 -0.04 4.32 4.22 1d00H1 THR 405 HG23 0.05 0.02 -0.14 -0.04 1.22 1.10 1d00H1 HIS 406 H 0.19 0.77 0.19 -0.55 8.41 9.02 1d00H1 HIS 406 HA 0.03 0.08 1.17 -0.75 4.63 5.15 1d00H1 HIS 406 HB2 0.03 0.04 0.04 -0.04 3.26 3.33 1d00H1 HIS 406 HB3 0.04 -0.03 -0.05 -0.04 3.20 3.11 1d00H1 HIS 406 HD2 -0.02 -0.06 -0.59 -0.04 6.97 6.26 1d00H1 HIS 406 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.65 1d00H1 LEU 407 H 0.16 0.73 0.26 -0.55 8.37 8.97 1d00H1 LEU 407 HA 0.14 0.19 0.67 -0.75 4.35 4.59 1d00H1 LEU 407 HB2 0.11 0.05 -0.03 -0.04 1.64 1.73 1d00H1 LEU 407 HB3 0.19 -0.09 0.09 -0.04 1.64 1.79 1d00H1 LEU 407 HG 0.14 0.06 -0.06 -0.04 1.64 1.74 1d00H1 LEU 407 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.92 1d00H1 LEU 407 HD23 0.19 -0.01 -0.36 -0.04 0.89 0.67 1d00H1 SER 408 H 0.19 0.40 0.22 -0.55 8.46 8.73 1d00H1 SER 408 HA 0.02 0.20 0.94 -0.75 4.49 4.90 1d00H1 SER 408 HB2 0.21 -0.06 0.10 -0.04 3.95 4.16 1d00H1 SER 408 HB3 -0.07 -0.02 -0.04 -0.04 3.93 3.77 1d00H1 LEU 409 H -0.26 0.50 0.18 -0.55 8.37 8.24 1d00H1 LEU 409 HA 0.07 0.23 0.99 -0.75 4.35 4.89 1d00H1 LEU 409 HB2 -0.42 -0.01 -0.19 -0.04 1.64 0.97 1d00H1 LEU 409 HB3 -0.59 -0.03 -0.00 -0.04 1.64 0.97 1d00H1 LEU 409 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 1d00H1 LEU 409 HD13 -0.53 -0.00 -0.16 -0.04 0.93 0.20 1d00H1 LEU 409 HD23 0.15 -0.00 -0.19 -0.04 0.89 0.80 1d00H1 PHE 410 H 0.33 0.77 0.26 -0.55 8.34 9.15 1d00H1 PHE 410 HA 0.16 0.09 0.86 -0.75 4.62 4.97 1d00H1 PHE 410 HB2 0.13 0.04 -0.13 -0.04 3.15 3.15 1d00H1 PHE 410 HB3 0.09 0.01 -0.33 -0.04 3.06 2.78 1d00H1 PHE 410 HD2 0.15 0.05 -0.36 -0.04 7.28 7.07 1d00H1 PHE 410 HE2 -0.12 -0.00 -0.26 -0.04 7.38 6.96 1d00H1 PHE 410 HZ -0.17 -0.03 -0.22 -0.04 7.32 6.86 1d00H1 PHE 411 H 0.45 0.70 0.28 -0.55 8.34 9.22 1d00H1 PHE 411 HA 0.15 0.12 0.76 -0.75 4.62 4.90 1d00H1 PHE 411 HB2 0.37 -0.05 0.04 -0.04 3.15 3.46 1d00H1 PHE 411 HB3 0.38 0.10 0.17 -0.04 3.06 3.66 1d00H1 PHE 411 HD2 0.19 -0.03 -0.13 -0.04 7.28 7.28 1d00H1 PHE 411 HE2 -0.32 -0.01 -0.14 -0.04 7.38 6.87 1d00H1 PHE 411 HZ -0.44 -0.02 -0.12 -0.04 7.32 6.70 1d00H1 VAL 412 H -0.78 0.59 0.33 -0.55 8.24 7.83 1d00H1 VAL 412 HA -0.29 0.17 1.00 -0.75 4.13 4.25 1d00H1 VAL 412 HB -0.29 -0.02 -0.08 -0.04 2.12 1.69 1d00H1 VAL 412 HG13 -0.22 0.03 -0.32 -0.04 0.97 0.43 1d00H1 VAL 412 HG23 0.05 -0.02 -0.39 -0.04 0.95 0.54 1d00H1 VAL 413 H -0.34 0.24 0.12 -0.55 8.24 7.71 1d00H1 VAL 413 HA -0.42 0.11 0.82 -0.75 4.13 3.88 1d00H1 VAL 413 HB -0.12 0.09 0.22 -0.04 2.12 2.26 1d00H1 VAL 413 HG13 0.22 0.02 -0.01 -0.04 0.97 1.16 1d00H1 VAL 413 HG23 -0.15 -0.03 0.03 -0.04 0.95 0.75 1d00H1 MET 414 H -0.23 0.60 0.37 -0.55 8.47 8.66 1d00H1 MET 414 HA -0.18 0.12 0.98 -0.75 4.52 4.69 1d00H1 MET 414 HB2 -0.26 -0.03 -0.23 -0.04 2.15 1.60 1d00H1 MET 414 HB3 -0.20 0.08 0.03 -0.04 2.03 1.91 1d00H1 MET 414 HG2 -0.30 0.00 -0.14 -0.04 2.63 2.15 1d00H1 MET 414 HG3 -0.36 -0.04 -0.31 -0.04 2.56 1.80 1d00H1 MET 414 HE3 -0.44 0.03 -0.36 -0.04 2.10 1.29 1d00H1 LYS 415 H -0.11 0.62 0.22 -0.55 8.42 8.60 1d00H1 LYS 415 HA -0.03 0.04 0.57 -0.75 4.32 4.14 1d00H1 LYS 415 HB2 -0.09 0.22 -0.05 -0.04 1.87 1.91 1d00H1 LYS 415 HB3 -0.06 -0.09 0.13 -0.04 1.79 1.72 1d00H1 LYS 415 HG2 -0.01 0.05 -0.28 -0.04 1.46 1.18 1d00H1 LYS 415 HG3 -0.05 0.04 -0.08 -0.04 1.46 1.32 1d00H1 LYS 415 HD2 -0.04 -0.09 -0.15 -0.04 1.69 1.37 1d00H1 LYS 415 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.45 1d00H1 LYS 415 HE2 -0.08 0.09 -0.31 -0.04 2.99 2.65 1d00H1 LYS 415 HE3 -0.08 0.04 -0.58 -0.04 2.99 2.33 1d00H1 GLY 416 H 0.13 0.13 0.27 -0.55 8.43 8.42 1d00H1 GLY 416 HA2 0.10 0.19 0.64 -0.51 4.01 4.43 1d00H1 GLY 416 HA3 0.16 -0.02 0.38 -0.51 4.01 4.02 1d00H1 PRO 417 HA 0.06 0.13 0.54 -0.51 4.44 4.66 1d00H1 PRO 417 HB2 0.07 0.02 0.07 -0.04 2.28 2.40 1d00H1 PRO 417 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 1d00H1 PRO 417 HG2 0.12 0.05 0.01 -0.04 2.03 2.17 1d00H1 PRO 417 HG3 0.09 0.07 0.06 -0.04 2.03 2.20 1d00H1 PRO 417 HD2 0.23 0.11 0.20 -0.04 3.68 4.18 1d00H1 PRO 417 HD3 0.15 0.17 0.16 -0.04 3.65 4.09 1d00H1 ASN 418 H 0.12 0.11 -0.33 -0.55 8.53 7.88 1d00H1 ASN 418 HA 0.06 0.22 0.89 -0.75 4.76 5.18 1d00H1 ASN 418 HB2 0.09 0.16 -0.03 -0.04 2.88 3.05 1d00H1 ASN 418 HB3 0.04 -0.02 0.14 -0.04 2.79 2.91 1d00H1 ASN 418 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 1d00H1 ASN 418 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1d00H1 ASP 419 H 0.14 0.34 -0.28 -0.55 8.40 8.05 1d00H1 ASP 419 HA 0.38 0.04 0.30 -0.75 4.63 4.60 1d00H1 ASP 419 HB2 0.12 0.07 0.06 -0.04 2.71 2.92 1d00H1 ASP 419 HB3 0.23 0.05 0.01 -0.04 2.70 2.95 1d00H1 ALA 420 H 0.10 0.09 -0.40 -0.55 8.40 7.64 1d00H1 ALA 420 HA 0.14 0.09 0.36 -0.75 4.34 4.17 1d00H1 ALA 420 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1d00H1 LEU 421 H 0.07 0.62 -0.33 -0.55 8.37 8.18 1d00H1 LEU 421 HA 0.02 0.14 0.75 -0.75 4.35 4.51 1d00H1 LEU 421 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 1d00H1 LEU 421 HB3 -0.03 -0.06 0.15 -0.04 1.64 1.66 1d00H1 LEU 421 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 1d00H1 LEU 421 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1d00H1 LEU 421 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 1d00H1 LEU 422 H 0.09 0.43 -0.24 -0.55 8.37 8.10 1d00H1 LEU 422 HA -0.22 0.15 0.93 -0.75 4.35 4.45 1d00H1 LEU 422 HB2 -0.27 0.06 0.03 -0.04 1.64 1.42 1d00H1 LEU 422 HB3 -0.96 0.05 -0.03 -0.04 1.64 0.66 1d00H1 LEU 422 HG -0.76 -0.06 -0.08 -0.04 1.64 0.71 1d00H1 LEU 422 HD13 -0.11 0.15 -0.39 -0.04 0.93 0.53 1d00H1 LEU 422 HD23 -0.64 -0.02 -0.28 -0.04 0.89 -0.09 1d00H1 ARG 423 H -0.24 0.08 0.13 -0.55 8.46 7.87 1d00H1 ARG 423 HA -0.04 0.09 0.57 -0.75 4.34 4.20 1d00H1 TRP 424 H 0.18 0.23 0.20 -0.55 7.97 8.04 1d00H1 TRP 424 HA 0.18 0.12 0.63 -0.75 4.62 4.79 1d00H1 TRP 424 HB2 0.09 -0.00 0.04 -0.04 3.23 3.32 1d00H1 TRP 424 HB3 0.12 -0.08 0.04 -0.04 3.23 3.27 1d00H1 TRP 424 HD1 0.07 0.08 -0.07 -0.04 7.22 7.25 1d00H1 TRP 424 HE1 0.06 0.31 0.04 -0.04 10.20 10.57 1d00H1 TRP 424 HE3 0.24 -0.01 -0.04 -0.04 7.59 7.74 1d00H1 TRP 424 HZ2 0.13 -0.11 0.04 -0.04 7.44 7.46 1d00H1 TRP 424 HZ3 0.27 0.01 -0.07 -0.04 7.13 7.30 1d00H1 TRP 424 HH2 0.30 -0.01 0.04 -0.04 7.19 7.48 1d00H1 PRO 425 HA 0.69 0.07 0.39 -0.51 4.44 5.08 1d00H1 PRO 425 HB2 0.32 0.08 -0.09 -0.04 2.28 2.55 1d00H1 PRO 425 HB3 0.28 -0.03 -0.01 -0.04 2.02 2.22 1d00H1 PRO 425 HG2 0.12 -0.01 -0.08 -0.04 2.03 2.01 1d00H1 PRO 425 HG3 0.13 0.07 0.06 -0.04 2.03 2.26 1d00H1 PRO 425 HD2 0.13 0.10 0.36 -0.04 3.68 4.22 1d00H1 PRO 425 HD3 0.18 0.05 0.18 -0.04 3.65 4.02 1d00H1 PHE 426 H 0.71 0.66 0.25 -0.55 8.34 9.40 1d00H1 PHE 426 HA -0.26 0.04 0.47 -0.75 4.62 4.11 1d00H1 PHE 426 HB2 0.31 0.08 0.16 -0.04 3.15 3.66 1d00H1 PHE 426 HB3 0.45 -0.04 0.18 -0.04 3.06 3.61 1d00H1 PHE 426 HD2 -0.44 0.02 -0.09 -0.04 7.28 6.72 1d00H1 PHE 426 HE2 -0.29 0.07 -0.04 -0.04 7.38 7.08 1d00H1 PHE 426 HZ -0.09 0.02 -0.06 -0.04 7.32 7.15 1d00H1 ASN 427 H -0.71 0.11 0.16 -0.55 8.53 7.54 1d00H1 ASN 427 HA -0.22 0.17 0.81 -0.75 4.76 4.76 1d00H1 ASN 427 HB2 -0.10 0.12 -0.28 -0.04 2.88 2.58 1d00H1 ASN 427 HB3 -0.19 0.01 0.03 -0.04 2.79 2.59 1d00H1 ASN 427 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.88 1d00H1 ASN 427 HD22 -0.10 0.02 0.00 -0.04 7.74 7.63 1d00H1 GLN 428 H -1.30 0.06 0.01 -0.55 8.47 6.69 1d00H1 GLN 428 HA -0.29 0.12 0.72 -0.75 4.36 4.16 1d00H1 GLN 428 HB2 -0.45 -0.06 0.05 -0.04 2.15 1.65 1d00H1 GLN 428 HB3 -0.21 0.29 0.13 -0.04 2.02 2.18 1d00H1 GLN 428 HG2 -1.26 -0.17 0.05 -0.04 2.40 0.98 1d00H1 GLN 428 HG3 -0.42 -0.00 0.01 -0.04 2.39 1.94 1d00H1 GLN 428 HE21 -0.12 0.33 -0.13 -0.04 6.97 7.00 1d00H1 GLN 428 HE22 -0.14 0.59 0.12 -0.04 7.69 8.21 1d00H1 LYS 429 H -0.14 0.06 0.23 -0.55 8.42 8.02 1d00H1 LYS 429 HA -0.14 0.16 0.62 -0.75 4.32 4.20 1d00H1 LYS 429 HB2 -0.09 0.01 0.15 -0.04 1.87 1.90 1d00H1 LYS 429 HB3 -0.10 -0.12 0.15 -0.04 1.79 1.68 1d00H1 LYS 429 HG2 -0.16 0.02 -0.19 -0.04 1.46 1.10 1d00H1 LYS 429 HG3 -0.12 0.03 -0.05 -0.04 1.46 1.29 1d00H1 LYS 429 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.57 1d00H1 LYS 429 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.48 1d00H1 LYS 429 HE2 -0.07 0.01 -0.11 -0.04 2.99 2.78 1d00H1 LYS 429 HE3 -0.05 -0.00 -0.10 -0.04 2.99 2.79 1d00H1 VAL 430 H -0.45 0.55 0.40 -0.55 8.24 8.18 1d00H1 VAL 430 HA -0.27 0.23 1.09 -0.75 4.13 4.42 1d00H1 VAL 430 HB -1.49 -0.03 0.12 -0.04 2.12 0.68 1d00H1 VAL 430 HG13 -0.39 -0.03 -0.21 -0.04 0.97 0.30 1d00H1 VAL 430 HG23 -0.63 0.05 -0.18 -0.04 0.95 0.15 1d00H1 THR 431 H -0.13 0.75 0.38 -0.55 8.28 8.72 1d00H1 THR 431 HA -0.12 0.21 1.23 -0.75 4.39 4.95 1d00H1 THR 431 HB -0.03 -0.05 0.19 -0.04 4.32 4.39 1d00H1 THR 431 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1d00H1 LEU 432 H 0.06 0.68 0.39 -0.55 8.37 8.96 1d00H1 LEU 432 HA 0.06 0.26 1.14 -0.75 4.35 5.06 1d00H1 LEU 432 HB2 0.10 -0.03 0.03 -0.04 1.64 1.70 1d00H1 LEU 432 HB3 -0.19 0.00 -0.03 -0.04 1.64 1.37 1d00H1 LEU 432 HG 0.00 -0.04 -0.36 -0.04 1.64 1.19 1d00H1 LEU 432 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.79 1d00H1 LEU 432 HD23 0.13 0.03 -0.15 -0.04 0.89 0.86 1d00H1 MET 433 H 0.13 0.64 0.43 -0.55 8.47 9.12 1d00H1 MET 433 HA 0.35 0.39 1.17 -0.75 4.52 5.67 1d00H1 MET 433 HB2 0.06 -0.09 0.02 -0.04 2.15 2.11 1d00H1 MET 433 HB3 0.07 -0.01 -0.06 -0.04 2.03 1.98 1d00H1 MET 433 HG2 0.08 0.06 -0.15 -0.04 2.63 2.58 1d00H1 MET 433 HG3 0.06 -0.05 -0.50 -0.04 2.56 2.04 1d00H1 MET 433 HE3 0.00 -0.00 -0.13 -0.04 2.10 1.93 1d00H1 LEU 434 H 0.22 0.69 0.33 -0.55 8.37 9.07 1d00H1 LEU 434 HA 0.18 0.20 0.90 -0.75 4.35 4.88 1d00H1 LEU 434 HB2 0.34 0.02 0.02 -0.04 1.64 1.98 1d00H1 LEU 434 HB3 0.01 -0.06 0.26 -0.04 1.64 1.81 1d00H1 LEU 434 HG 0.07 -0.01 -0.17 -0.04 1.64 1.49 1d00H1 LEU 434 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 1d00H1 LEU 434 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.53 1d00H1 LEU 435 H 0.16 0.62 0.22 -0.55 8.37 8.82 1d00H1 LEU 435 HA 0.24 -0.01 0.65 -0.75 4.35 4.48 1d00H1 LEU 435 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 1d00H1 LEU 435 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 1d00H1 LEU 435 HG 0.04 0.06 -0.16 -0.04 1.64 1.53 1d00H1 LEU 435 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 1d00H1 LEU 435 HD23 -0.27 -0.01 -0.15 -0.04 0.89 0.42 1d00H1 ASP 436 H 0.71 0.10 0.13 -0.55 8.40 8.80 1d00H1 ASP 436 HA -0.21 0.14 0.55 -0.75 4.63 4.35 1d00H1 ASP 436 HB2 -0.22 0.38 -0.04 -0.04 2.71 2.78 1d00H1 ASP 436 HB3 -0.24 -0.07 -0.02 -0.04 2.70 2.33 1d00H1 GLN 437 H -0.08 0.61 0.26 -0.55 8.47 8.72 1d00H1 GLN 437 HA -0.04 0.09 0.41 -0.75 4.36 4.07 1d00H1 GLN 437 HB2 -0.03 0.14 0.10 -0.04 2.15 2.32 1d00H1 GLN 437 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1d00H1 GLN 437 HG2 0.03 -0.05 -0.02 -0.04 2.40 2.31 1d00H1 GLN 437 HG3 0.08 0.14 0.14 -0.04 2.39 2.71 1d00H1 GLN 437 HE21 0.09 0.09 0.13 -0.04 6.97 7.24 1d00H1 GLN 437 HE22 0.10 0.32 0.10 -0.04 7.69 8.17 1d00H1 ASN 438 H -0.14 -0.03 -0.46 -0.55 8.53 7.36 1d00H1 ASN 438 HA -0.07 0.26 0.78 -0.75 4.76 4.97 1d00H1 ASN 438 HB2 -0.14 -0.12 -0.00 -0.04 2.88 2.58 1d00H1 ASN 438 HB3 -0.09 0.05 0.10 -0.04 2.79 2.81 1d00H1 ASN 438 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 1d00H1 ASN 438 HD22 -0.05 0.10 0.03 -0.04 7.74 7.78 1d00H1 ASN 439 H -0.07 0.49 -0.40 -0.55 8.53 8.00 1d00H1 ASN 439 HA -0.17 0.01 0.26 -0.75 4.76 4.10 1d00H1 ASN 439 HB2 -0.01 0.03 -0.11 -0.04 2.88 2.76 1d00H1 ASN 439 HB3 -0.05 0.09 -0.14 -0.04 2.79 2.66 1d00H1 ASN 439 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1d00H1 ASN 439 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 1d00H1 ARG 440 H -0.22 -0.17 -0.36 -0.55 8.46 7.16 1d00H1 ARG 440 HA -0.13 0.27 0.94 -0.75 4.34 4.67 1d00H1 GLU 441 H -0.24 -0.03 -0.02 -0.55 8.60 7.76 1d00H1 GLU 441 HA -0.11 0.18 0.71 -0.75 4.29 4.31 1d00H1 HIS 442 H -0.11 0.18 0.04 -0.55 8.41 7.98 1d00H1 HIS 442 HA 0.19 0.04 0.67 -0.75 4.63 4.78 1d00H1 HIS 442 HB2 0.04 0.03 -0.01 -0.04 3.26 3.28 1d00H1 HIS 442 HB3 0.07 0.10 -0.02 -0.04 3.20 3.31 1d00H1 HIS 442 HD2 0.01 0.05 -0.06 -0.04 6.97 6.93 1d00H1 HIS 442 HE1 -0.03 0.17 0.02 -0.04 7.75 7.87 1d00H1 VAL 443 H 0.20 0.58 0.36 -0.55 8.24 8.83 1d00H1 VAL 443 HA -0.05 0.13 0.79 -0.75 4.13 4.25 1d00H1 VAL 443 HB -0.13 -0.09 0.31 -0.04 2.12 2.16 1d00H1 VAL 443 HG13 -0.61 0.00 -0.08 -0.04 0.97 0.24 1d00H1 VAL 443 HG23 -0.30 0.00 0.05 -0.04 0.95 0.65 1d00H1 ILE 444 H -0.04 0.25 0.24 -0.55 8.25 8.15 1d00H1 ILE 444 HA 0.12 0.36 1.17 -0.75 4.18 5.08 1d00H1 ILE 444 HB 0.07 -0.05 -0.18 -0.04 1.89 1.69 1d00H1 ILE 444 HG12 0.06 0.01 -0.16 -0.04 1.49 1.35 1d00H1 ILE 444 HG13 0.08 0.12 0.10 -0.04 1.21 1.46 1d00H1 ILE 444 HG23 0.03 0.00 -0.05 -0.04 0.93 0.88 1d00H1 ILE 444 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1d00H1 ASP 445 H 0.18 0.61 0.44 -0.55 8.40 9.08 1d00H1 ASP 445 HA 0.07 0.10 0.63 -0.75 4.63 4.67 1d00H1 ASP 445 HB2 0.09 0.10 -0.21 -0.04 2.71 2.64 1d00H1 ASP 445 HB3 0.36 -0.05 -0.01 -0.04 2.70 2.96 1d00H1 ALA 446 H 0.09 0.32 0.28 -0.55 8.40 8.55 1d00H1 ALA 446 HA -0.13 0.20 0.79 -0.75 4.34 4.45 1d00H1 ALA 446 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 1d00H1 PHE 447 H -0.49 0.54 0.39 -0.55 8.34 8.23 1d00H1 PHE 447 HA 0.00 0.07 0.55 -0.75 4.62 4.49 1d00H1 PHE 447 HB2 0.02 0.06 0.04 -0.04 3.15 3.22 1d00H1 PHE 447 HB3 0.04 0.10 -0.11 -0.04 3.06 3.05 1d00H1 PHE 447 HD2 0.01 0.00 -0.56 -0.04 7.28 6.70 1d00H1 PHE 447 HE2 0.08 -0.01 -0.11 -0.04 7.38 7.30 1d00H1 PHE 447 HZ 0.14 0.01 -0.04 -0.04 7.32 7.38 1d00H1 ARG 448 H 0.15 0.20 0.16 -0.55 8.46 8.43 1d00H1 ARG 448 HA -0.00 0.18 0.81 -0.75 4.34 4.56 1d00H1 ARG 448 HB2 0.02 -0.04 0.11 -0.04 1.90 1.94 1d00H1 ARG 448 HB3 -0.03 0.12 0.00 -0.04 1.80 1.85 1d00H1 ARG 448 HG2 -0.06 0.02 0.01 -0.04 1.67 1.61 1d00H1 ARG 448 HG3 -0.02 -0.09 -0.14 -0.04 1.67 1.37 1d00H1 ARG 448 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1d00H1 ARG 448 HD3 -0.04 0.06 -0.00 -0.04 3.22 3.21 1d00H1 PRO 449 HA -0.48 -0.06 0.31 -0.51 4.44 3.70 1d00H1 PRO 449 HB2 -0.36 0.06 -0.03 -0.04 2.28 1.92 1d00H1 PRO 449 HB3 -1.54 0.04 -0.07 -0.04 2.02 0.40 1d00H1 PRO 449 HG2 -0.02 -0.03 -0.17 -0.04 2.03 1.77 1d00H1 PRO 449 HG3 0.02 -0.00 -0.06 -0.04 2.03 1.95 1d00H1 PRO 449 HD2 -0.13 0.10 -0.16 -0.04 3.68 3.46 1d00H1 PRO 449 HD3 -0.04 0.19 0.02 -0.04 3.65 3.77 1d00H1 ASP 450 H -0.27 0.13 0.09 -0.55 8.40 7.81 1d00H1 ASP 450 HA -0.01 0.13 0.62 -0.75 4.63 4.61 1d00H1 ASP 450 HB2 0.07 0.08 0.15 -0.04 2.71 2.97 1d00H1 ASP 450 HB3 0.24 -0.06 0.26 -0.04 2.70 3.10 1d00H1 VAL 451 H -0.01 0.32 0.09 -0.55 8.24 8.09 1d00H1 VAL 451 HA 0.12 0.14 0.26 -0.75 4.13 3.90 1d00H1 VAL 451 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 1d00H1 VAL 451 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 1d00H1 VAL 451 HG23 -0.02 0.08 -0.05 -0.04 0.95 0.92 1d00H1 THR 452 H 0.09 0.00 -0.48 -0.55 8.28 7.34 1d00H1 THR 452 HA 0.08 0.22 0.71 -0.75 4.39 4.65 1d00H1 THR 452 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1d00H1 THR 452 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 1d00H1 SER 453 H 0.21 0.48 -0.17 -0.55 8.46 8.42 1d00H1 SER 453 HA 0.08 0.13 0.67 -0.75 4.49 4.62 1d00H1 SER 453 HB2 0.17 -0.01 0.11 -0.04 3.95 4.19 1d00H1 SER 453 HB3 0.43 0.21 0.18 -0.04 3.93 4.71 1d00H1 SER 454 H 0.02 0.18 0.19 -0.55 8.46 8.30 1d00H1 SER 454 HA 0.01 0.14 0.42 -0.75 4.49 4.30 1d00H1 SER 454 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 1d00H1 SER 454 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1d00H1 SER 455 H -0.09 -0.02 -0.40 -0.55 8.46 7.40 1d00H1 SER 455 HA -0.25 0.05 0.49 -0.75 4.49 4.03 1d00H1 SER 455 HB2 -0.67 -0.08 -0.00 -0.04 3.95 3.15 1d00H1 SER 455 HB3 -0.67 0.06 0.03 -0.04 3.93 3.31 1d00H1 PHE 456 H 0.06 0.32 -0.32 -0.55 8.34 7.84 1d00H1 PHE 456 HA 0.21 0.24 0.99 -0.75 4.62 5.31 1d00H1 PHE 456 HB2 0.19 0.08 -0.02 -0.04 3.15 3.36 1d00H1 PHE 456 HB3 0.34 0.04 0.16 -0.04 3.06 3.57 1d00H1 PHE 456 HD2 0.22 0.13 -0.04 -0.04 7.28 7.54 1d00H1 PHE 456 HE2 0.21 -0.02 -0.05 -0.04 7.38 7.48 1d00H1 PHE 456 HZ 0.01 0.00 -0.09 -0.04 7.32 7.20 1d00H1 GLN 457 H 0.08 0.11 -0.27 -0.55 8.47 7.84 1d00H1 GLN 457 HA 0.20 0.04 0.48 -0.75 4.36 4.33 1d00H1 GLN 457 HB2 -0.04 0.06 -0.04 -0.04 2.15 2.09 1d00H1 GLN 457 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1d00H1 GLN 457 HG2 0.07 0.04 0.03 -0.04 2.40 2.50 1d00H1 GLN 457 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.27 1d00H1 GLN 457 HE21 0.16 0.32 -0.05 -0.04 6.97 7.35 1d00H1 GLN 457 HE22 0.17 0.34 -0.26 -0.04 7.69 7.90 1d00H1 ARG 458 H -0.29 0.06 0.08 -0.55 8.46 7.76 1d00H1 ARG 458 HA -2.21 0.10 0.39 -0.75 4.34 1.85 1d00H1 ARG 458 HB2 -1.66 -0.00 0.07 -0.04 1.90 0.26 1d00H1 ARG 458 HB3 -0.56 -0.06 0.08 -0.04 1.80 1.22 1d00H1 ARG 458 HG2 -0.52 0.19 -0.26 -0.04 1.67 1.03 1d00H1 ARG 458 HG3 -1.14 -0.03 -0.01 -0.04 1.67 0.45 1d00H1 ARG 458 HD2 -0.27 0.09 -0.09 -0.04 3.22 2.90 1d00H1 ARG 458 HD3 -0.25 -0.05 -0.07 -0.04 3.22 2.81 1d00H1 PRO 459 HA -0.21 -0.06 0.30 -0.51 4.44 3.96 1d00H1 PRO 459 HB2 -0.16 -0.05 -0.12 -0.04 2.28 1.91 1d00H1 PRO 459 HB3 -0.15 0.06 -0.24 -0.04 2.02 1.65 1d00H1 PRO 459 HG2 -0.07 0.23 -0.44 -0.04 2.03 1.71 1d00H1 PRO 459 HG3 -0.16 0.09 -0.17 -0.04 2.03 1.75 1d00H1 PRO 459 HD2 -0.50 -0.00 0.14 -0.04 3.68 3.27 1d00H1 PRO 459 HD3 -1.02 0.15 0.18 -0.04 3.65 2.92 1d00H1 VAL 460 H -0.13 -0.09 0.15 -0.55 8.24 7.62 1d00H1 VAL 460 HA -0.11 0.18 0.78 -0.75 4.13 4.23 1d00H1 VAL 460 HB -0.09 -0.07 0.08 -0.04 2.12 2.00 1d00H1 VAL 460 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 1d00H1 VAL 460 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 1d00H1 ASN 461 H -0.10 -0.09 0.09 -0.55 8.53 7.88 1d00H1 ASN 461 HA -0.07 0.18 0.70 -0.75 4.76 4.81 1d00H1 ASN 461 HB2 -0.09 0.16 0.07 -0.04 2.88 2.99 1d00H1 ASN 461 HB3 -0.08 -0.10 0.17 -0.04 2.79 2.74 1d00H1 ASN 461 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.93 1d00H1 ASN 461 HD22 -0.06 0.05 0.02 -0.04 7.74 7.71 1d00H1 ASP 462 H -0.09 0.12 0.13 -0.55 8.40 8.01 1d00H1 ASP 462 HA -0.10 0.10 0.40 -0.75 4.63 4.28 1d00H1 ASP 462 HB2 -0.09 0.00 0.12 -0.04 2.71 2.70 1d00H1 ASP 462 HB3 -0.13 -0.01 0.08 -0.04 2.70 2.59 1d00H1 MET 463 H -0.13 0.11 -0.15 -0.55 8.47 7.75 1d00H1 MET 463 HA -0.18 0.22 0.88 -0.75 4.52 4.69 1d00H1 MET 463 HB2 -0.16 -0.06 -0.08 -0.04 2.15 1.81 1d00H1 MET 463 HB3 -0.19 0.11 -0.03 -0.04 2.03 1.87 1d00H1 MET 463 HG2 -0.33 0.08 -0.20 -0.04 2.63 2.14 1d00H1 MET 463 HG3 -0.29 -0.15 -0.42 -0.04 2.56 1.66 1d00H1 MET 463 HE3 -1.08 -0.00 -0.11 -0.04 2.10 0.86 1d00H1 ASN 464 H -0.17 0.56 0.20 -0.55 8.53 8.58 1d00H1 ASN 464 HA -0.12 0.04 0.65 -0.75 4.76 4.58 1d00H1 ASN 464 HB2 -0.19 0.02 0.15 -0.04 2.88 2.83 1d00H1 ASN 464 HB3 -0.16 -0.09 0.20 -0.04 2.79 2.70 1d00H1 ASN 464 HD21 -0.13 0.23 -0.13 -0.04 7.03 6.95 1d00H1 ASN 464 HD22 -0.11 0.10 0.03 -0.04 7.74 7.72 1d00H1 ILE 465 H -0.12 0.10 0.05 -0.55 8.25 7.74 1d00H1 ILE 465 HA -0.08 0.04 0.45 -0.75 4.18 3.83 1d00H1 ILE 465 HB -0.10 -0.08 0.05 -0.04 1.89 1.71 1d00H1 ILE 465 HG12 -0.06 0.04 -0.01 -0.04 1.49 1.41 1d00H1 ILE 465 HG13 -0.07 -0.02 0.03 -0.04 1.21 1.10 1d00H1 ILE 465 HG23 -0.10 0.05 -0.12 -0.04 0.93 0.72 1d00H1 ILE 465 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 1d00H1 ALA 466 H -0.09 0.06 0.10 -0.55 8.40 7.93 1d00H1 ALA 466 HA -0.06 0.20 0.42 -0.75 4.34 4.14 1d00H1 ALA 466 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.22 1d00H1 SER 467 H 0.11 0.68 0.34 -0.55 8.46 9.05 1d00H1 SER 467 HA 0.18 0.11 0.83 -0.75 4.49 4.85 1d00H1 SER 467 HB2 -0.12 0.06 -0.13 -0.04 3.95 3.71 1d00H1 SER 467 HB3 -0.03 0.01 0.06 -0.04 3.93 3.94 1d00H1 GLY 468 H 0.22 0.19 0.05 -0.55 8.43 8.34 1d00H1 GLY 468 HA2 -0.22 0.09 0.38 -0.51 4.01 3.75 1d00H1 GLY 468 HA3 0.04 0.06 0.61 -0.51 4.01 4.20 1d00H1 CYS 469 H -0.35 0.74 0.21 -0.55 8.50 8.55 1d00H1 CYS 469 HA -0.06 0.22 0.94 -0.75 4.58 4.92 1d00H1 CYS 469 HB2 0.08 -0.01 0.22 -0.04 2.97 3.22 1d00H1 CYS 469 HB3 0.16 0.01 -0.05 -0.04 2.97 3.06 1d00H1 PRO 470 HA -0.14 0.02 0.40 -0.51 4.44 4.21 1d00H1 PRO 470 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 1d00H1 PRO 470 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1d00H1 PRO 470 HG2 0.04 0.06 0.04 -0.04 2.03 2.14 1d00H1 PRO 470 HG3 0.16 0.02 -0.06 -0.04 2.03 2.11 1d00H1 PRO 470 HD2 -0.04 0.10 0.18 -0.04 3.68 3.89 1d00H1 PRO 470 HD3 -0.06 0.39 0.12 -0.04 3.65 4.05 1d00H1 LEU 471 H -0.07 0.14 -0.30 -0.55 8.37 7.59 1d00H1 LEU 471 HA -0.28 0.18 0.70 -0.75 4.35 4.20 1d00H1 LEU 471 HB2 -0.14 0.01 0.05 -0.04 1.64 1.53 1d00H1 LEU 471 HB3 -0.44 0.04 0.08 -0.04 1.64 1.27 1d00H1 LEU 471 HG -0.15 -0.13 -0.23 -0.04 1.64 1.09 1d00H1 LEU 471 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 1d00H1 LEU 471 HD23 -0.49 0.06 -0.25 -0.04 0.89 0.17 1d00H1 PHE 472 H 0.14 0.31 -0.32 -0.55 8.34 7.92 1d00H1 PHE 472 HA -0.00 0.02 0.33 -0.75 4.62 4.22 1d00H1 PHE 472 HB2 -0.05 0.02 0.18 -0.04 3.15 3.26 1d00H1 PHE 472 HB3 0.00 0.22 0.10 -0.04 3.06 3.34 1d00H1 PHE 472 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.11 1d00H1 PHE 472 HE2 0.03 0.02 -0.20 -0.04 7.38 7.19 1d00H1 PHE 472 HZ 0.04 -0.04 -0.42 -0.04 7.32 6.86 1d00H1 CYS 473 H 0.20 0.29 -0.06 -0.55 8.50 8.39 1d00H1 CYS 473 HA -0.11 0.19 0.66 -0.75 4.58 4.58 1d00H1 CYS 473 HB2 -0.32 0.07 -0.27 -0.04 2.97 2.41 1d00H1 CYS 473 HB3 0.06 -0.07 -0.03 -0.04 2.97 2.89 1d00H1 PRO 474 HA -0.73 0.19 0.60 -0.51 4.44 3.99 1d00H1 PRO 474 HB2 -0.14 -0.13 0.13 -0.04 2.28 2.10 1d00H1 PRO 474 HB3 -0.30 0.09 0.12 -0.04 2.02 1.89 1d00H1 PRO 474 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1d00H1 PRO 474 HG3 0.11 0.08 0.02 -0.04 2.03 2.20 1d00H1 PRO 474 HD2 -0.10 0.04 0.21 -0.04 3.68 3.79 1d00H1 PRO 474 HD3 -0.03 0.22 0.17 -0.04 3.65 3.97 1d00H1 VAL 475 H -0.22 0.82 0.38 -0.55 8.24 8.67 1d00H1 VAL 475 HA -0.02 0.00 0.18 -0.75 4.13 3.54 1d00H1 VAL 475 HB -0.05 0.02 0.02 -0.04 2.12 2.06 1d00H1 VAL 475 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1d00H1 VAL 475 HG23 -0.01 0.05 -0.49 -0.04 0.95 0.46 1d00H1 SER 476 H -0.09 0.04 -0.24 -0.55 8.46 7.62 1d00H1 SER 476 HA -0.01 0.06 0.39 -0.75 4.49 4.17 1d00H1 SER 476 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.93 1d00H1 SER 476 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.93 1d00H1 LYS 477 H -0.06 0.05 -0.30 -0.55 8.42 7.55 1d00H1 LYS 477 HA 0.00 -0.05 0.32 -0.75 4.32 3.84 1d00H1 LYS 477 HB2 -0.07 -0.07 0.14 -0.04 1.87 1.84 1d00H1 LYS 477 HB3 -0.11 -0.06 0.18 -0.04 1.79 1.76 1d00H1 LYS 477 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.26 1d00H1 LYS 477 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1d00H1 LYS 477 HD2 -0.07 0.00 0.05 -0.04 1.69 1.63 1d00H1 LYS 477 HD3 -0.19 -0.01 0.04 -0.04 1.68 1.48 1d00H1 LYS 477 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1d00H1 LYS 477 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1d00H1 MET 478 H -0.10 0.08 -0.06 -0.55 8.47 7.84 1d00H1 MET 478 HA 0.23 0.01 0.41 -0.75 4.52 4.41 1d00H1 MET 478 HB2 0.05 -0.15 0.11 -0.04 2.15 2.12 1d00H1 MET 478 HB3 -0.40 -0.03 0.06 -0.04 2.03 1.62 1d00H1 MET 478 HG2 -0.10 -0.03 -0.09 -0.04 2.63 2.38 1d00H1 MET 478 HG3 -0.02 0.15 -0.23 -0.04 2.56 2.42 1d00H1 MET 478 HE3 -0.19 -0.02 -0.10 -0.04 2.10 1.75 1d00H1 GLU 479 H 0.08 -0.06 0.00 -0.55 8.60 8.07 1d00H1 GLU 479 HA 0.20 -0.13 0.36 -0.75 4.29 3.96 1d00H1 ALA 480 H 0.05 0.79 0.35 -0.55 8.40 9.04 1d00H1 ALA 480 HA 0.04 -0.08 0.44 -0.75 4.34 3.98 1d00H1 ALA 480 HB3 0.02 0.02 0.26 -0.04 1.41 1.67 1d00H1 LYS 481 H 0.03 0.01 0.15 -0.55 8.42 8.05 1d00H1 LYS 481 HA 0.02 0.04 0.42 -0.75 4.32 4.04 1d00H1 ASN 482 H 0.00 0.03 0.13 -0.55 8.53 8.15 1d00H1 ASN 482 HA -0.03 -0.03 0.32 -0.75 4.76 4.27 1d00H1 ASN 482 HB2 0.13 0.41 0.49 -0.04 2.88 3.87 1d00H1 ASN 482 HB3 0.08 -0.32 0.17 -0.04 2.79 2.68 1d00H1 ASN 482 HD21 0.12 -0.02 -0.09 -0.04 7.03 7.00 1d00H1 ASN 482 HD22 0.36 -0.16 -0.11 -0.04 7.74 7.80 1d00H1 SER 483 H -0.26 0.13 0.10 -0.55 8.46 7.88 1d00H1 SER 483 HA -0.08 0.38 0.90 -0.75 4.49 4.94 1d00H1 SER 483 HB2 -0.15 -0.11 0.12 -0.04 3.95 3.77 1d00H1 SER 483 HB3 -0.11 0.11 -0.03 -0.04 3.93 3.86 1d00H1 TYR 484 H -0.01 0.18 -0.09 -0.55 8.29 7.82 1d00H1 TYR 484 HA -0.00 0.13 0.73 -0.75 4.56 4.66 1d00H1 TYR 484 HB2 -0.06 -0.02 0.07 -0.04 3.06 3.01 1d00H1 TYR 484 HB3 -0.05 0.04 0.04 -0.04 2.98 2.97 1d00H1 TYR 484 HD2 0.01 0.09 -0.19 -0.04 7.15 7.02 1d00H1 TYR 484 HE2 0.01 0.06 0.00 -0.04 6.85 6.87 1d00H1 VAL 485 H 0.02 0.13 -0.17 -0.55 8.24 7.67 1d00H1 VAL 485 HA -0.18 0.31 0.84 -0.75 4.13 4.35 1d00H1 VAL 485 HB -0.02 0.15 0.09 -0.04 2.12 2.31 1d00H1 VAL 485 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.66 1d00H1 VAL 485 HG23 -0.30 -0.02 -0.10 -0.04 0.95 0.49 1d00H1 ARG 486 H -0.04 0.70 0.23 -0.55 8.46 8.79 1d00H1 ARG 486 HA -0.00 0.15 0.92 -0.75 4.34 4.66 1d00H1 ARG 486 HB2 0.00 0.03 -0.18 -0.04 1.90 1.71 1d00H1 ARG 486 HB3 0.05 0.05 0.02 -0.04 1.80 1.87 1d00H1 ARG 486 HG2 0.02 0.00 -0.20 -0.04 1.67 1.45 1d00H1 ARG 486 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1d00H1 ARG 486 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1d00H1 ARG 486 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1d00H1 ASP 487 H 0.01 0.19 0.13 -0.55 8.40 8.19 1d00H1 ASP 487 HA 0.01 0.04 0.35 -0.75 4.63 4.27 1d00H1 ASP 487 HB2 0.02 0.16 0.00 -0.04 2.71 2.86 1d00H1 ASP 487 HB3 0.02 0.01 0.20 -0.04 2.70 2.88 1d00H1 ASP 488 H 0.02 0.08 -0.28 -0.55 8.40 7.67 1d00H1 ASP 488 HA 0.07 0.01 0.20 -0.75 4.63 4.16 1d00H1 ASP 488 HB2 0.04 0.02 -0.11 -0.04 2.71 2.61 1d00H1 ASP 488 HB3 0.03 0.18 -0.05 -0.04 2.70 2.82 1d00H1 ALA 489 H -0.06 0.27 -0.23 -0.55 8.40 7.83 1d00H1 ALA 489 HA -0.12 0.16 0.82 -0.75 4.34 4.45 1d00H1 ALA 489 HB3 -0.18 0.02 -0.03 -0.04 1.41 1.17 1d00H1 ILE 490 H -0.36 0.48 0.36 -0.55 8.25 8.18 1d00H1 ILE 490 HA -0.15 0.36 1.03 -0.75 4.18 4.67 1d00H1 ILE 490 HB -0.20 0.02 0.12 -0.04 1.89 1.79 1d00H1 ILE 490 HG12 -0.34 0.01 0.07 -0.04 1.49 1.19 1d00H1 ILE 490 HG13 -0.29 -0.00 -0.38 -0.04 1.21 0.49 1d00H1 ILE 490 HG23 -0.92 -0.00 -0.20 -0.04 0.93 -0.24 1d00H1 ILE 490 HD13 -0.17 -0.00 -0.11 -0.04 0.88 0.56 1d00H1 PHE 491 H 0.14 0.27 0.24 -0.55 8.34 8.44 1d00H1 PHE 491 HA -0.09 0.31 1.14 -0.75 4.62 5.23 1d00H1 PHE 491 HB2 -0.02 -0.05 0.12 -0.04 3.15 3.16 1d00H1 PHE 491 HB3 -0.04 0.03 -0.10 -0.04 3.06 2.91 1d00H1 PHE 491 HD2 -0.05 0.01 -0.15 -0.04 7.28 7.05 1d00H1 PHE 491 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1d00H1 PHE 491 HZ -0.02 0.00 -0.08 -0.04 7.32 7.18 1d00H1 ILE 492 H 0.03 0.85 0.38 -0.55 8.25 8.97 1d00H1 ILE 492 HA 0.12 0.27 1.05 -0.75 4.18 4.87 1d00H1 ILE 492 HB 0.34 -0.05 0.14 -0.04 1.89 2.29 1d00H1 ILE 492 HG12 -0.18 -0.03 -0.10 -0.04 1.49 1.13 1d00H1 ILE 492 HG13 -0.13 -0.02 -0.08 -0.04 1.21 0.93 1d00H1 ILE 492 HG23 0.22 0.01 -0.08 -0.04 0.93 1.04 1d00H1 ILE 492 HD13 0.04 0.01 -0.07 -0.04 0.88 0.81 1d00H1 LYS 493 H 0.12 0.67 0.39 -0.55 8.42 9.04 1d00H1 LYS 493 HA 0.03 0.33 1.19 -0.75 4.32 5.12 1d00H1 LYS 493 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.67 1d00H1 LYS 493 HB3 0.02 -0.08 0.01 -0.04 1.79 1.69 1d00H1 LYS 493 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.14 1d00H1 LYS 493 HG3 -0.03 0.12 0.01 -0.04 1.46 1.52 1d00H1 LYS 493 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 1d00H1 LYS 493 HD3 -0.06 -0.05 -0.14 -0.04 1.68 1.40 1d00H1 LYS 493 HE2 -0.03 -0.00 -0.14 -0.04 2.99 2.78 1d00H1 LYS 493 HE3 -0.04 0.02 -0.13 -0.04 2.99 2.80 1d00H1 ALA 494 H 0.01 0.69 0.39 -0.55 8.40 8.94 1d00H1 ALA 494 HA 0.06 0.35 1.12 -0.75 4.34 5.12 1d00H1 ALA 494 HB3 0.13 -0.02 -0.04 -0.04 1.41 1.44 1d00H1 ILE 495 H 0.01 0.64 0.33 -0.55 8.25 8.68 1d00H1 ILE 495 HA 0.04 0.32 1.06 -0.75 4.18 4.84 1d00H1 ILE 495 HB -0.01 -0.08 0.12 -0.04 1.89 1.88 1d00H1 ILE 495 HG12 0.00 0.07 -0.14 -0.04 1.49 1.38 1d00H1 ILE 495 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 1d00H1 ILE 495 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 1d00H1 ILE 495 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1d00H1 VAL 496 H 0.12 0.62 0.21 -0.55 8.24 8.64 1d00H1 VAL 496 HA -0.02 0.25 1.03 -0.75 4.13 4.64 1d00H1 VAL 496 HB 0.23 -0.06 0.16 -0.04 2.12 2.41 1d00H1 VAL 496 HG13 0.19 0.05 -0.12 -0.04 0.97 1.05 1d00H1 VAL 496 HG23 0.25 -0.00 -0.11 -0.04 0.95 1.05 1d00H1 ASP 497 H -0.05 0.41 0.13 -0.55 8.40 8.33 1d00H1 ASP 497 HA -0.01 0.01 0.44 -0.75 4.63 4.31 1d00H1 ASP 497 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1d00H1 ASP 497 HB3 -0.07 -0.08 0.24 -0.04 2.70 2.74 1d00H1 LEU 498 H 0.01 0.12 0.20 -0.55 8.37 8.14 1d00H1 LEU 498 HA 0.00 0.26 0.80 -0.75 4.35 4.66 1d00H1 LEU 498 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 1d00H1 LEU 498 HB3 0.04 -0.07 0.19 -0.04 1.64 1.76 1d00H1 LEU 498 HG 0.06 0.08 0.06 -0.04 1.64 1.80 1d00H1 LEU 498 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 1d00H1 LEU 498 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 1d00H1 THR 499 H -0.03 0.02 -0.25 -0.55 8.28 7.47 1d00H1 THR 499 HA -0.02 -0.01 0.37 -0.75 4.39 3.99 1d00H1 THR 499 HB -0.05 0.03 0.06 -0.04 4.32 4.32 1d00H1 THR 499 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1d00H1 GLY 500 H -0.02 0.09 0.18 -0.55 8.43 8.13 1d00H1 GLY 500 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1d00H1 GLY 500 HA3 -0.04 0.15 0.54 -0.51 4.01 4.15 1d00H1 LEU 501 H -0.01 0.50 -0.33 -0.55 8.37 7.98 1d00H1 LEU 501 HA 0.00 0.21 0.65 -0.75 4.35 4.45 1d00H1 LEU 501 HB2 0.03 0.15 0.10 -0.04 1.64 1.88 1d00H1 LEU 501 HB3 0.05 -0.07 0.03 -0.04 1.64 1.62 1d00H1 LEU 501 HG -0.03 0.13 -0.28 -0.04 1.64 1.41 1d00H1 LEU 501 HD13 0.06 -0.04 -0.00 -0.04 0.93 0.91 1d00H1 LEU 501 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82