============================================================================= 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 5.397 -2.285 -3.187 -99.200 -91.000 PHE 21 1.000 7.508 6.682 -9.138 -99.200 -91.000 TRP 23 1.040 9.727 12.145 -9.403 -99.200 -91.000 TRP6 23 1.020 11.826 12.297 -10.486 -99.200 -91.000 PHE 28 1.000 10.450 22.386 -14.735 -99.200 -91.000 PHE 44 1.000 19.840 9.394 -7.292 -99.200 -91.000 PHE 48 1.000 9.336 2.483 -10.660 -99.200 -91.000 TYR 49 0.840 9.902 -1.744 -4.085 -99.200 -91.000 TYR 53 0.840 6.888 -9.959 -0.683 -99.200 -91.000 TYR 55 0.840 14.025 -7.699 -11.440 -99.200 -91.000 TYR 62 0.840 22.016 13.893 -14.615 -99.200 -91.000 HIS 73 0.900 18.091 17.533 -26.329 -99.200 -91.000 PHE 77 1.000 20.595 9.662 -17.787 -99.200 -91.000 PHE 78 1.000 14.753 1.064 -14.684 -99.200 -91.000 TRP 91 1.040 19.539 -10.155 -10.085 -99.200 -91.000 TRP6 91 1.020 18.972 -7.862 -10.226 -99.200 -91.000 PHE 93 1.000 15.012 -4.393 -15.075 -99.200 -91.000 HIS 109 0.900 0.655 11.965 -22.490 -99.200 -91.000 PHE 114 1.000 15.866 1.956 -21.270 -99.200 -91.000 PHE 123 1.000 19.968 -1.795 -17.800 -99.200 -91.000 PHE 139 1.000 12.044 11.489 -21.718 -99.200 -91.000 TYR 151 0.840 5.079 18.394 -23.279 -99.200 -91.000 PHE 158 1.000 1.555 15.701 -12.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d00A1 ALA 334 HA 0.00 -0.09 0.14 -0.75 4.34 3.63 1d00A1 ALA 334 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1d00A1 MET 335 H 0.00 -0.04 0.12 -0.55 8.47 8.01 1d00A1 MET 335 HA 0.01 0.29 0.98 -0.75 4.52 5.05 1d00A1 ALA 336 H 0.01 0.19 0.22 -0.55 8.40 8.26 1d00A1 ALA 336 HA 0.01 0.16 0.61 -0.75 4.34 4.38 1d00A1 ALA 336 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1d00A1 ASP 337 H 0.00 0.01 0.00 -0.55 8.40 7.87 1d00A1 ASP 337 HA 0.00 0.11 0.36 -0.75 4.63 4.35 1d00A1 LEU 338 H 0.01 0.10 -0.54 -0.55 8.37 7.39 1d00A1 LEU 338 HA 0.01 0.10 0.37 -0.75 4.35 4.08 1d00A1 LEU 338 HB2 0.01 0.00 -0.07 -0.04 1.64 1.54 1d00A1 LEU 338 HB3 0.01 0.14 -0.06 -0.04 1.64 1.69 1d00A1 LEU 338 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 1d00A1 LEU 338 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 1d00A1 LEU 338 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1d00A1 GLU 339 H 0.01 0.24 -0.28 -0.55 8.60 8.02 1d00A1 GLU 339 HA 0.02 0.06 0.46 -0.75 4.29 4.07 1d00A1 GLN 340 H 0.01 0.54 -0.01 -0.55 8.47 8.46 1d00A1 GLN 340 HA 0.02 0.01 0.37 -0.75 4.36 4.01 1d00A1 LYS 341 H 0.01 0.33 -0.46 -0.55 8.42 7.75 1d00A1 LYS 341 HA 0.02 0.03 0.46 -0.75 4.32 4.07 1d00A1 VAL 342 H 0.02 0.46 -0.06 -0.55 8.24 8.12 1d00A1 VAL 342 HA 0.03 0.03 0.53 -0.75 4.13 3.97 1d00A1 VAL 342 HB 0.03 0.08 0.22 -0.04 2.12 2.40 1d00A1 VAL 342 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1d00A1 VAL 342 HG23 0.02 0.06 0.07 -0.04 0.95 1.05 1d00A1 LEU 343 H 0.03 0.63 -0.05 -0.55 8.37 8.44 1d00A1 LEU 343 HA 0.05 0.05 0.53 -0.75 4.35 4.23 1d00A1 LEU 343 HB2 0.04 0.07 0.14 -0.04 1.64 1.86 1d00A1 LEU 343 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 1d00A1 LEU 343 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 1d00A1 LEU 343 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 1d00A1 LEU 343 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 1d00A1 GLU 344 H 0.04 0.51 -0.09 -0.55 8.60 8.51 1d00A1 GLU 344 HA 0.05 0.02 0.44 -0.75 4.29 4.04 1d00A1 MET 345 H 0.05 0.39 -0.26 -0.55 8.47 8.11 1d00A1 MET 345 HA 0.09 0.02 0.50 -0.75 4.52 4.38 1d00A1 MET 345 HB2 0.05 0.05 0.24 -0.04 2.15 2.45 1d00A1 MET 345 HB3 0.06 -0.04 0.01 -0.04 2.03 2.03 1d00A1 MET 345 HG2 0.07 -0.05 0.05 -0.04 2.63 2.66 1d00A1 MET 345 HG3 0.05 0.19 0.11 -0.04 2.56 2.87 1d00A1 MET 345 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 1d00A1 GLU 346 H 0.07 0.55 -0.13 -0.55 8.60 8.53 1d00A1 GLU 346 HA 0.07 -0.02 0.45 -0.75 4.29 4.04 1d00A1 GLU 346 HB2 0.06 -0.01 0.19 -0.04 2.09 2.28 1d00A1 GLU 346 HB3 0.07 0.18 0.25 -0.04 1.99 2.45 1d00A1 GLU 346 HG2 0.07 0.02 -0.12 -0.04 2.34 2.27 1d00A1 GLU 346 HG3 0.06 -0.06 0.10 -0.04 2.34 2.40 1d00A1 ALA 347 H 0.10 0.24 -0.52 -0.55 8.40 7.67 1d00A1 ALA 347 HA 0.15 0.10 0.77 -0.75 4.34 4.60 1d00A1 ALA 347 HB3 0.18 -0.03 0.12 -0.04 1.41 1.64 1d00A1 SER 348 H 0.13 0.36 -0.26 -0.55 8.46 8.13 1d00A1 SER 348 HA 0.11 0.24 0.71 -0.75 4.49 4.79 1d00A1 SER 348 HB2 -0.03 -0.11 0.05 -0.04 3.95 3.82 1d00A1 SER 348 HB3 0.12 0.04 0.16 -0.04 3.93 4.21 1d00A1 THR 349 H 0.05 0.18 0.40 -0.55 8.28 8.36 1d00A1 THR 349 HA 0.15 0.20 0.90 -0.75 4.39 4.88 1d00A1 THR 349 HB 0.14 -0.07 0.18 -0.04 4.32 4.53 1d00A1 THR 349 HG23 0.24 0.07 -0.05 -0.04 1.22 1.43 1d00A1 TYR 350 H 0.25 0.18 0.09 -0.55 8.29 8.25 1d00A1 TYR 350 HA 0.21 0.25 0.95 -0.75 4.56 5.21 1d00A1 TYR 350 HB2 -0.00 0.01 0.01 -0.04 3.06 3.03 1d00A1 TYR 350 HB3 -0.02 -0.14 -0.23 -0.04 2.98 2.54 1d00A1 TYR 350 HD2 -0.13 0.07 -0.17 -0.04 7.15 6.88 1d00A1 TYR 350 HE2 -0.59 0.07 -0.09 -0.04 6.85 6.21 1d00A1 ASP 351 H 0.19 0.07 -0.02 -0.55 8.40 8.09 1d00A1 ASP 351 HA 0.14 0.33 0.82 -0.75 4.63 5.17 1d00A1 ASP 351 HB2 0.09 0.02 0.21 -0.04 2.71 3.00 1d00A1 ASP 351 HB3 0.11 0.01 -0.07 -0.04 2.70 2.71 1d00A1 GLY 352 H 0.26 0.51 0.13 -0.55 8.43 8.78 1d00A1 GLY 352 HA2 0.39 0.01 0.18 -0.51 4.01 4.09 1d00A1 GLY 352 HA3 0.21 0.20 0.49 -0.51 4.01 4.39 1d00A1 VAL 353 H 0.13 0.01 -0.39 -0.55 8.24 7.43 1d00A1 VAL 353 HA 0.02 0.32 1.10 -0.75 4.13 4.81 1d00A1 VAL 353 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1d00A1 VAL 353 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 1d00A1 VAL 353 HG23 0.04 0.03 -0.08 -0.04 0.95 0.91 1d00A1 PHE 354 H -0.11 0.67 0.30 -0.55 8.34 8.64 1d00A1 PHE 354 HA -0.22 0.16 0.84 -0.75 4.62 4.65 1d00A1 PHE 354 HB2 -1.62 -0.01 -0.32 -0.04 3.15 1.16 1d00A1 PHE 354 HB3 -1.03 -0.07 -0.02 -0.04 3.06 1.90 1d00A1 PHE 354 HD2 -0.18 -0.05 -0.09 -0.04 7.28 6.91 1d00A1 PHE 354 HE2 -0.14 0.14 -0.04 -0.04 7.38 7.30 1d00A1 PHE 354 HZ -0.13 -0.05 -0.03 -0.04 7.32 7.06 1d00A1 ILE 355 H -0.62 0.29 0.13 -0.55 8.25 7.50 1d00A1 ILE 355 HA -0.16 0.23 1.08 -0.75 4.18 4.58 1d00A1 ILE 355 HB -0.13 0.01 0.13 -0.04 1.89 1.86 1d00A1 ILE 355 HG12 -0.07 0.02 -0.08 -0.04 1.49 1.32 1d00A1 ILE 355 HG13 -0.10 -0.06 -0.28 -0.04 1.21 0.73 1d00A1 ILE 355 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 1d00A1 ILE 355 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.69 1d00A1 TRP 356 H 0.05 0.89 0.31 -0.55 7.97 8.67 1d00A1 TRP 356 HA -0.27 0.15 0.88 -0.75 4.62 4.63 1d00A1 TRP 356 HB2 0.14 0.02 -0.05 -0.04 3.23 3.30 1d00A1 TRP 356 HB3 0.03 -0.04 0.16 -0.04 3.23 3.33 1d00A1 TRP 356 HD1 0.06 0.04 -0.00 -0.04 7.22 7.27 1d00A1 TRP 356 HE1 0.08 0.04 -0.06 -0.04 10.20 10.22 1d00A1 TRP 356 HE3 0.13 -0.02 -0.11 -0.04 7.59 7.56 1d00A1 TRP 356 HZ2 0.06 0.09 -0.32 -0.04 7.44 7.22 1d00A1 TRP 356 HZ3 0.08 -0.06 -0.25 -0.04 7.13 6.86 1d00A1 TRP 356 HH2 0.03 0.10 -0.23 -0.04 7.19 7.05 1d00A1 LYS 357 H 0.12 0.24 0.18 -0.55 8.42 8.40 1d00A1 LYS 357 HA -0.51 0.27 1.03 -0.75 4.32 4.35 1d00A1 LYS 357 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.75 1d00A1 LYS 357 HB3 -0.06 -0.01 0.19 -0.04 1.79 1.86 1d00A1 LYS 357 HG2 -0.33 -0.07 -0.36 -0.04 1.46 0.66 1d00A1 LYS 357 HG3 -1.13 0.07 -0.10 -0.04 1.46 0.26 1d00A1 LYS 357 HD2 0.08 0.01 -0.05 -0.04 1.69 1.69 1d00A1 LYS 357 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1d00A1 LYS 357 HE2 -0.11 -0.05 -0.09 -0.04 2.99 2.70 1d00A1 LYS 357 HE3 -0.18 0.03 -0.10 -0.04 2.99 2.70 1d00A1 ILE 358 H -0.49 0.57 0.30 -0.55 8.25 8.08 1d00A1 ILE 358 HA -0.26 0.13 0.85 -0.75 4.18 4.15 1d00A1 ILE 358 HB -0.32 -0.08 0.16 -0.04 1.89 1.61 1d00A1 ILE 358 HG12 -1.20 0.06 -0.15 -0.04 1.49 0.15 1d00A1 ILE 358 HG13 -1.33 0.02 -0.23 -0.04 1.21 -0.37 1d00A1 ILE 358 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.62 1d00A1 ILE 358 HD13 -1.21 -0.01 -0.11 -0.04 0.88 -0.49 1d00A1 SER 359 H -0.07 0.20 0.18 -0.55 8.46 8.22 1d00A1 SER 359 HA -0.06 0.21 0.94 -0.75 4.49 4.82 1d00A1 SER 359 HB2 -0.02 0.02 0.07 -0.04 3.95 3.97 1d00A1 SER 359 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 1d00A1 ASP 360 H 0.01 0.27 0.27 -0.55 8.40 8.40 1d00A1 ASP 360 HA 0.01 0.00 0.39 -0.75 4.63 4.29 1d00A1 ASP 360 HB2 0.00 -0.00 -0.23 -0.04 2.71 2.44 1d00A1 ASP 360 HB3 -0.01 0.12 0.22 -0.04 2.70 2.98 1d00A1 PHE 361 H 0.13 0.46 -0.19 -0.55 8.34 8.19 1d00A1 PHE 361 HA -0.08 0.09 0.17 -0.75 4.62 4.05 1d00A1 PHE 361 HB2 -0.09 0.14 -0.13 -0.04 3.15 3.02 1d00A1 PHE 361 HB3 -0.05 -0.11 -0.14 -0.04 3.06 2.73 1d00A1 PHE 361 HD2 -0.07 0.00 -0.17 -0.04 7.28 7.00 1d00A1 PHE 361 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.26 1d00A1 PHE 361 HZ -0.01 0.06 -0.07 -0.04 7.32 7.26 1d00A1 ALA 362 H 0.12 0.11 -0.13 -0.55 8.40 7.96 1d00A1 ALA 362 HA -0.07 0.11 0.32 -0.75 4.34 3.94 1d00A1 ALA 362 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1d00A1 ARG 363 H -0.05 0.13 -0.28 -0.55 8.46 7.71 1d00A1 ARG 363 HA -0.06 0.06 0.44 -0.75 4.34 4.03 1d00A1 ARG 363 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.87 1d00A1 ARG 363 HB3 -0.04 0.17 0.15 -0.04 1.80 2.04 1d00A1 ARG 363 HG2 -0.04 0.02 -0.28 -0.04 1.67 1.33 1d00A1 ARG 363 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1d00A1 ARG 363 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 1d00A1 ARG 363 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1d00A1 LYS 364 H -0.13 0.52 -0.00 -0.55 8.42 8.26 1d00A1 LYS 364 HA -0.09 0.03 0.40 -0.75 4.32 3.90 1d00A1 LYS 364 HB2 -0.20 0.05 0.04 -0.04 1.87 1.72 1d00A1 LYS 364 HB3 -0.11 -0.01 -0.02 -0.04 1.79 1.61 1d00A1 LYS 364 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.34 1d00A1 LYS 364 HG3 -0.06 0.07 0.07 -0.04 1.46 1.50 1d00A1 LYS 364 HD2 -0.05 0.07 -0.15 -0.04 1.69 1.52 1d00A1 LYS 364 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 1d00A1 LYS 364 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1d00A1 LYS 364 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1d00A1 ARG 365 H -0.40 0.70 -0.21 -0.55 8.46 8.00 1d00A1 ARG 365 HA -0.29 -0.03 0.31 -0.75 4.34 3.58 1d00A1 ARG 365 HB2 -0.95 0.23 0.07 -0.04 1.90 1.20 1d00A1 ARG 365 HB3 -0.29 0.07 0.04 -0.04 1.80 1.58 1d00A1 ARG 365 HG2 -0.37 -0.02 0.01 -0.04 1.67 1.25 1d00A1 ARG 365 HG3 -0.43 -0.04 -0.05 -0.04 1.67 1.11 1d00A1 ARG 365 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.07 1d00A1 ARG 365 HD3 -0.10 -0.04 -0.19 -0.04 3.22 2.85 1d00A1 GLN 366 H -0.14 0.46 -0.23 -0.55 8.47 8.01 1d00A1 GLN 366 HA -0.06 0.01 0.41 -0.75 4.36 3.97 1d00A1 GLN 366 HB2 -0.07 0.19 0.23 -0.04 2.15 2.47 1d00A1 GLN 366 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1d00A1 GLN 366 HG2 -0.03 0.00 0.03 -0.04 2.40 2.35 1d00A1 GLN 366 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1d00A1 GLN 366 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1d00A1 GLN 366 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1d00A1 GLU 367 H -0.07 0.61 -0.09 -0.55 8.60 8.50 1d00A1 GLU 367 HA -0.03 0.01 0.42 -0.75 4.29 3.93 1d00A1 GLU 367 HB2 -0.05 0.14 0.09 -0.04 2.09 2.23 1d00A1 GLU 367 HB3 -0.03 -0.10 0.02 -0.04 1.99 1.83 1d00A1 GLU 367 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1d00A1 GLU 367 HG3 -0.04 0.26 0.04 -0.04 2.34 2.56 1d00A1 ALA 368 H -0.07 0.43 -0.45 -0.55 8.40 7.76 1d00A1 ALA 368 HA -0.02 0.03 0.22 -0.75 4.34 3.81 1d00A1 ALA 368 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1d00A1 VAL 369 H -0.03 0.57 0.04 -0.55 8.24 8.26 1d00A1 VAL 369 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1d00A1 VAL 369 HB -0.02 0.08 0.17 -0.04 2.12 2.31 1d00A1 VAL 369 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1d00A1 VAL 369 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 1d00A1 ALA 370 H -0.02 0.40 -0.45 -0.55 8.40 7.78 1d00A1 ALA 370 HA -0.00 0.10 0.57 -0.75 4.34 4.26 1d00A1 ALA 370 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1d00A1 GLY 371 H -0.00 0.47 -0.61 -0.55 8.43 7.74 1d00A1 GLY 371 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1d00A1 GLY 371 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1d00A1 ARG 372 H -0.01 0.21 -0.32 -0.55 8.46 7.79 1d00A1 ARG 372 HA -0.01 0.08 0.54 -0.75 4.34 4.20 1d00A1 ARG 372 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1d00A1 ARG 372 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1d00A1 ARG 372 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 1d00A1 ARG 372 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 1d00A1 ARG 372 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1d00A1 ARG 372 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1d00A1 ILE 373 H -0.02 0.45 -0.27 -0.55 8.25 7.86 1d00A1 ILE 373 HA -0.04 0.17 0.67 -0.75 4.18 4.23 1d00A1 ILE 373 HB -0.04 -0.06 0.01 -0.04 1.89 1.76 1d00A1 ILE 373 HG12 -0.02 0.19 -0.17 -0.04 1.49 1.45 1d00A1 ILE 373 HG13 -0.02 -0.13 -0.52 -0.04 1.21 0.50 1d00A1 ILE 373 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.82 1d00A1 ILE 373 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1d00A1 PRO 374 HA -0.01 0.02 0.52 -0.51 4.44 4.47 1d00A1 PRO 374 HB2 0.10 -0.02 -0.03 -0.04 2.28 2.29 1d00A1 PRO 374 HB3 0.05 0.09 0.09 -0.04 2.02 2.20 1d00A1 PRO 374 HG2 -0.10 -0.08 0.06 -0.04 2.03 1.87 1d00A1 PRO 374 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1d00A1 PRO 374 HD2 -0.04 0.17 -0.02 -0.04 3.68 3.75 1d00A1 PRO 374 HD3 -0.01 0.28 -0.20 -0.04 3.65 3.67 1d00A1 ALA 375 H -0.23 0.19 -0.09 -0.55 8.40 7.72 1d00A1 ALA 375 HA -0.43 0.34 1.06 -0.75 4.34 4.56 1d00A1 ALA 375 HB3 -1.19 -0.03 -0.15 -0.04 1.41 -0.01 1d00A1 ILE 376 H -0.20 0.44 0.28 -0.55 8.25 8.22 1d00A1 ILE 376 HA -0.07 0.13 0.83 -0.75 4.18 4.31 1d00A1 ILE 376 HB 0.18 -0.07 0.02 -0.04 1.89 1.98 1d00A1 ILE 376 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 1d00A1 ILE 376 HG13 -0.05 -0.05 -0.63 -0.04 1.21 0.44 1d00A1 ILE 376 HG23 0.30 0.03 -0.12 -0.04 0.93 1.11 1d00A1 ILE 376 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 1d00A1 PHE 377 H 0.14 0.14 0.15 -0.55 8.34 8.21 1d00A1 PHE 377 HA -0.10 0.24 0.96 -0.75 4.62 4.96 1d00A1 PHE 377 HB2 -0.08 -0.05 0.06 -0.04 3.15 3.03 1d00A1 PHE 377 HB3 -0.17 0.18 0.05 -0.04 3.06 3.08 1d00A1 PHE 377 HD2 -0.10 0.05 -0.07 -0.04 7.28 7.13 1d00A1 PHE 377 HE2 -0.09 -0.00 -0.12 -0.04 7.38 7.13 1d00A1 PHE 377 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.08 1d00A1 SER 378 H -0.41 0.40 0.30 -0.55 8.46 8.22 1d00A1 SER 378 HA -0.80 0.12 0.68 -0.75 4.49 3.73 1d00A1 SER 378 HB2 -1.63 0.04 0.12 -0.04 3.95 2.45 1d00A1 SER 378 HB3 -3.07 -0.08 0.02 -0.04 3.93 0.76 1d00A1 PRO 379 HA -0.13 0.03 0.50 -0.51 4.44 4.33 1d00A1 PRO 379 HB2 0.05 0.16 -0.01 -0.04 2.28 2.43 1d00A1 PRO 379 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 1d00A1 PRO 379 HG2 0.15 0.06 0.07 -0.04 2.03 2.27 1d00A1 PRO 379 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1d00A1 PRO 379 HD2 0.04 0.12 0.16 -0.04 3.68 3.96 1d00A1 PRO 379 HD3 -0.28 0.07 0.22 -0.04 3.65 3.62 1d00A1 ALA 380 H -0.16 0.05 0.15 -0.55 8.40 7.90 1d00A1 ALA 380 HA -0.42 0.29 0.79 -0.75 4.34 4.25 1d00A1 ALA 380 HB3 -0.33 -0.03 0.06 -0.04 1.41 1.08 1d00A1 PHE 381 H -0.75 0.64 0.46 -0.55 8.34 8.15 1d00A1 PHE 381 HA -0.22 0.05 0.74 -0.75 4.62 4.43 1d00A1 PHE 381 HB2 -0.09 -0.04 0.16 -0.04 3.15 3.14 1d00A1 PHE 381 HB3 -0.54 0.14 -0.09 -0.04 3.06 2.53 1d00A1 PHE 381 HD2 -0.55 0.05 -0.25 -0.04 7.28 6.49 1d00A1 PHE 381 HE2 -0.06 -0.02 -0.28 -0.04 7.38 6.97 1d00A1 PHE 381 HZ 0.21 -0.03 -0.21 -0.04 7.32 7.24 1d00A1 TYR 382 H 0.16 0.65 0.38 -0.55 8.29 8.93 1d00A1 TYR 382 HA -0.14 0.42 1.14 -0.75 4.56 5.24 1d00A1 TYR 382 HB2 -0.06 0.00 0.04 -0.04 3.06 2.99 1d00A1 TYR 382 HB3 0.05 -0.10 -0.01 -0.04 2.98 2.88 1d00A1 TYR 382 HD2 -0.32 0.09 -0.19 -0.04 7.15 6.69 1d00A1 TYR 382 HE2 -0.10 0.01 -0.11 -0.04 6.85 6.61 1d00A1 THR 383 H 0.24 0.28 0.20 -0.55 8.28 8.45 1d00A1 THR 383 HA 0.23 0.07 0.44 -0.75 4.39 4.37 1d00A1 THR 383 HB 0.22 0.06 0.03 -0.04 4.32 4.58 1d00A1 THR 383 HG23 0.31 0.04 0.00 -0.04 1.22 1.54 1d00A1 SER 384 H 0.24 0.18 -0.03 -0.55 8.46 8.30 1d00A1 SER 384 HA 0.14 0.43 0.53 -0.75 4.49 4.84 1d00A1 SER 384 HB2 0.07 -0.04 0.15 -0.04 3.95 4.09 1d00A1 SER 384 HB3 0.10 0.17 -0.09 -0.04 3.93 4.06 1d00A1 ARG 385 H -0.02 0.19 0.16 -0.55 8.46 8.24 1d00A1 ARG 385 HA -0.31 0.09 0.35 -0.75 4.34 3.72 1d00A1 ARG 385 HB2 -0.28 0.02 0.16 -0.04 1.90 1.75 1d00A1 ARG 385 HB3 -0.44 -0.01 0.08 -0.04 1.80 1.38 1d00A1 ARG 385 HG2 -0.59 -0.00 0.00 -0.04 1.67 1.04 1d00A1 ARG 385 HG3 -1.34 0.03 -0.08 -0.04 1.67 0.23 1d00A1 ARG 385 HD2 -1.28 0.01 0.09 -0.04 3.22 2.00 1d00A1 ARG 385 HD3 -0.59 -0.01 0.03 -0.04 3.22 2.61 1d00A1 TYR 386 H 0.02 0.04 -0.30 -0.55 8.29 7.49 1d00A1 TYR 386 HA 0.01 0.24 0.79 -0.75 4.56 4.85 1d00A1 TYR 386 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 1d00A1 TYR 386 HB3 -0.00 0.02 0.14 -0.04 2.98 3.10 1d00A1 TYR 386 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 1d00A1 TYR 386 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.71 1d00A1 GLY 387 H 0.16 0.40 -0.41 -0.55 8.43 8.03 1d00A1 GLY 387 HA2 -0.01 0.21 0.51 -0.51 4.01 4.21 1d00A1 GLY 387 HA3 0.14 -0.15 0.32 -0.51 4.01 3.81 1d00A1 TYR 388 H 0.25 0.05 0.15 -0.55 8.29 8.19 1d00A1 TYR 388 HA 0.14 0.11 0.48 -0.75 4.56 4.54 1d00A1 TYR 388 HB2 0.14 -0.08 0.09 -0.04 3.06 3.17 1d00A1 TYR 388 HB3 0.07 0.12 0.02 -0.04 2.98 3.15 1d00A1 TYR 388 HD2 0.01 -0.02 0.04 -0.04 7.15 7.14 1d00A1 TYR 388 HE2 -0.97 0.09 -0.02 -0.04 6.85 5.90 1d00A1 LYS 389 H 0.12 0.18 0.22 -0.55 8.42 8.38 1d00A1 LYS 389 HA -0.78 0.22 0.84 -0.75 4.32 3.85 1d00A1 LYS 389 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1d00A1 LYS 389 HB3 -0.11 0.04 -0.08 -0.04 1.79 1.60 1d00A1 LYS 389 HG2 -0.45 -0.00 -0.21 -0.04 1.46 0.76 1d00A1 LYS 389 HG3 -0.96 0.01 -0.02 -0.04 1.46 0.45 1d00A1 LYS 389 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.66 1d00A1 LYS 389 HD3 -0.10 0.14 -0.16 -0.04 1.68 1.52 1d00A1 LYS 389 HE2 -0.20 -0.02 -0.07 -0.04 2.99 2.65 1d00A1 LYS 389 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1d00A1 MET 390 H -0.86 0.70 0.44 -0.55 8.47 8.20 1d00A1 MET 390 HA -0.59 0.17 1.05 -0.75 4.52 4.40 1d00A1 MET 390 HB2 -1.30 -0.03 -0.05 -0.04 2.15 0.73 1d00A1 MET 390 HB3 -0.97 0.04 0.11 -0.04 2.03 1.17 1d00A1 MET 390 HG2 -0.46 0.03 -0.13 -0.04 2.63 2.03 1d00A1 MET 390 HG3 -0.33 -0.15 -0.91 -0.04 2.56 1.13 1d00A1 MET 390 HE3 -0.37 0.02 -0.23 -0.04 2.10 1.49 1d00A1 CYS 391 H -0.59 0.56 0.37 -0.55 8.50 8.29 1d00A1 CYS 391 HA -0.34 0.20 0.53 -0.75 4.58 4.21 1d00A1 CYS 391 HB2 -0.31 0.18 -0.01 -0.04 2.97 2.79 1d00A1 CYS 391 HB3 -0.36 -0.02 -0.27 -0.04 2.97 2.28 1d00A1 LEU 392 H -0.28 0.19 0.19 -0.55 8.37 7.92 1d00A1 LEU 392 HA 0.04 0.25 1.07 -0.75 4.35 4.95 1d00A1 LEU 392 HB2 -0.10 -0.05 -0.02 -0.04 1.64 1.44 1d00A1 LEU 392 HB3 0.22 0.06 0.07 -0.04 1.64 1.95 1d00A1 LEU 392 HG 0.20 -0.02 -0.21 -0.04 1.64 1.57 1d00A1 LEU 392 HD13 0.38 -0.01 -0.17 -0.04 0.93 1.09 1d00A1 LEU 392 HD23 0.33 0.05 -0.17 -0.04 0.89 1.06 1d00A1 ARG 393 H 0.20 0.55 0.22 -0.55 8.46 8.88 1d00A1 ARG 393 HA -0.02 0.36 0.89 -0.75 4.34 4.82 1d00A1 ARG 393 HB2 -0.01 0.01 -0.26 -0.04 1.90 1.59 1d00A1 ARG 393 HB3 0.13 -0.10 -0.09 -0.04 1.80 1.70 1d00A1 ARG 393 HG2 -0.40 -0.00 -0.21 -0.04 1.67 1.01 1d00A1 ARG 393 HG3 -1.02 0.04 -0.25 -0.04 1.67 0.40 1d00A1 ARG 393 HD2 -0.33 -0.00 -0.17 -0.04 3.22 2.68 1d00A1 ARG 393 HD3 -0.23 -0.04 -0.20 -0.04 3.22 2.71 1d00A1 ILE 394 H 0.21 0.56 0.28 -0.55 8.25 8.75 1d00A1 ILE 394 HA 0.33 0.30 1.12 -0.75 4.18 5.18 1d00A1 ILE 394 HB 0.36 -0.03 -0.12 -0.04 1.89 2.05 1d00A1 ILE 394 HG12 0.13 -0.04 -0.32 -0.04 1.49 1.21 1d00A1 ILE 394 HG13 0.14 0.12 -0.07 -0.04 1.21 1.36 1d00A1 ILE 394 HG23 0.10 0.02 -0.09 -0.04 0.93 0.92 1d00A1 ILE 394 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1d00A1 TYR 395 H 0.41 0.67 0.25 -0.55 8.29 9.07 1d00A1 TYR 395 HA 0.04 0.48 1.07 -0.75 4.56 5.40 1d00A1 TYR 395 HB2 0.16 -0.19 0.12 -0.04 3.06 3.11 1d00A1 TYR 395 HB3 0.07 0.11 -0.05 -0.04 2.98 3.07 1d00A1 TYR 395 HD2 0.17 0.07 -0.27 -0.04 7.15 7.08 1d00A1 TYR 395 HE2 -0.17 0.00 -0.20 -0.04 6.85 6.44 1d00A1 LEU 396 H 0.03 0.34 0.06 -0.55 8.37 8.25 1d00A1 LEU 396 HA 0.08 0.03 0.41 -0.75 4.35 4.12 1d00A1 LEU 396 HB2 -0.08 0.10 0.02 -0.04 1.64 1.65 1d00A1 LEU 396 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 1d00A1 LEU 396 HG -0.04 0.02 -0.11 -0.04 1.64 1.47 1d00A1 LEU 396 HD13 -0.25 0.02 -0.23 -0.04 0.93 0.43 1d00A1 LEU 396 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.78 1d00A1 ASN 397 H 0.11 0.11 -0.32 -0.55 8.53 7.88 1d00A1 ASN 397 HA 0.06 0.26 0.89 -0.75 4.76 5.22 1d00A1 ASN 397 HB2 0.02 -0.02 -0.17 -0.04 2.88 2.67 1d00A1 ASN 397 HB3 0.05 0.07 -0.12 -0.04 2.79 2.75 1d00A1 ASN 397 HD21 0.03 0.01 0.11 -0.04 7.03 7.14 1d00A1 ASN 397 HD22 0.04 0.08 0.02 -0.04 7.74 7.84 1d00A1 GLY 398 H 0.17 0.18 -0.15 -0.55 8.43 8.09 1d00A1 GLY 398 HA2 0.12 -0.04 0.24 -0.51 4.01 3.82 1d00A1 GLY 398 HA3 0.09 0.17 0.28 -0.51 4.01 4.03 1d00A1 ASP 399 H 0.00 0.26 0.03 -0.55 8.40 8.14 1d00A1 ASP 399 HA -0.15 0.24 0.79 -0.75 4.63 4.75 1d00A1 ASP 399 HB2 -1.33 0.07 -0.15 -0.04 2.71 1.26 1d00A1 ASP 399 HB3 -0.13 -0.07 -0.03 -0.04 2.70 2.44 1d00A1 GLY 400 H -0.08 0.21 0.10 -0.55 8.43 8.12 1d00A1 GLY 400 HA2 -0.03 0.11 0.34 -0.51 4.01 3.92 1d00A1 GLY 400 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.86 1d00A1 THR 401 H -0.02 0.11 0.20 -0.55 8.28 8.03 1d00A1 THR 401 HA -0.02 0.11 0.39 -0.75 4.39 4.12 1d00A1 THR 401 HB -0.05 0.05 0.06 -0.04 4.32 4.34 1d00A1 THR 401 HG23 -0.02 0.00 0.06 -0.04 1.22 1.22 1d00A1 GLY 402 H -0.03 0.41 -0.35 -0.55 8.43 7.91 1d00A1 GLY 402 HA2 -0.10 0.16 0.62 -0.51 4.01 4.18 1d00A1 GLY 402 HA3 -0.05 0.18 0.18 -0.51 4.01 3.81 1d00A1 ARG 403 H 0.00 0.41 -0.58 -0.55 8.46 7.74 1d00A1 ARG 403 HA 0.05 0.03 0.24 -0.75 4.34 3.91 1d00A1 GLY 404 H 0.06 0.96 0.42 -0.55 8.43 9.32 1d00A1 GLY 404 HA2 0.04 0.02 0.42 -0.51 4.01 3.99 1d00A1 GLY 404 HA3 0.04 0.04 0.50 -0.51 4.01 4.08 1d00A1 THR 405 H 0.11 0.37 -0.46 -0.55 8.28 7.75 1d00A1 THR 405 HA 0.05 0.18 1.01 -0.75 4.39 4.87 1d00A1 THR 405 HB 0.15 -0.11 0.02 -0.04 4.32 4.34 1d00A1 THR 405 HG23 0.07 0.04 -0.18 -0.04 1.22 1.10 1d00A1 HIS 406 H 0.21 0.64 0.18 -0.55 8.41 8.89 1d00A1 HIS 406 HA 0.03 0.07 1.04 -0.75 4.63 5.02 1d00A1 HIS 406 HB2 0.03 0.03 -0.01 -0.04 3.26 3.27 1d00A1 HIS 406 HB3 0.04 0.01 -0.12 -0.04 3.20 3.09 1d00A1 HIS 406 HD2 -0.01 0.07 -0.55 -0.04 6.97 6.44 1d00A1 HIS 406 HE1 -0.00 0.00 -0.08 -0.04 7.75 7.63 1d00A1 LEU 407 H 0.15 0.72 0.23 -0.55 8.37 8.93 1d00A1 LEU 407 HA 0.15 0.19 0.62 -0.75 4.35 4.56 1d00A1 LEU 407 HB2 0.13 0.07 -0.02 -0.04 1.64 1.77 1d00A1 LEU 407 HB3 0.17 -0.08 0.10 -0.04 1.64 1.80 1d00A1 LEU 407 HG 0.15 0.03 -0.09 -0.04 1.64 1.68 1d00A1 LEU 407 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.92 1d00A1 LEU 407 HD23 0.22 -0.01 -0.43 -0.04 0.89 0.63 1d00A1 SER 408 H 0.20 0.43 0.26 -0.55 8.46 8.80 1d00A1 SER 408 HA 0.02 0.19 0.94 -0.75 4.49 4.89 1d00A1 SER 408 HB2 0.23 -0.07 0.10 -0.04 3.95 4.17 1d00A1 SER 408 HB3 -0.04 -0.02 -0.05 -0.04 3.93 3.78 1d00A1 LEU 409 H -0.31 0.50 0.19 -0.55 8.37 8.20 1d00A1 LEU 409 HA 0.03 0.25 1.02 -0.75 4.35 4.89 1d00A1 LEU 409 HB2 -0.63 -0.02 -0.11 -0.04 1.64 0.83 1d00A1 LEU 409 HB3 -0.62 -0.04 -0.03 -0.04 1.64 0.91 1d00A1 LEU 409 HG -0.08 -0.01 -0.12 -0.04 1.64 1.39 1d00A1 LEU 409 HD13 -0.57 -0.01 -0.14 -0.04 0.93 0.18 1d00A1 LEU 409 HD23 0.15 0.03 -0.09 -0.04 0.89 0.93 1d00A1 PHE 410 H 0.29 0.74 0.29 -0.55 8.34 9.11 1d00A1 PHE 410 HA 0.15 0.08 0.84 -0.75 4.62 4.94 1d00A1 PHE 410 HB2 0.11 0.02 -0.15 -0.04 3.15 3.09 1d00A1 PHE 410 HB3 0.09 -0.00 -0.25 -0.04 3.06 2.86 1d00A1 PHE 410 HD2 0.13 0.02 -0.37 -0.04 7.28 7.01 1d00A1 PHE 410 HE2 -0.13 0.00 -0.27 -0.04 7.38 6.94 1d00A1 PHE 410 HZ -0.19 -0.03 -0.21 -0.04 7.32 6.85 1d00A1 PHE 411 H 0.46 0.70 0.27 -0.55 8.34 9.22 1d00A1 PHE 411 HA 0.14 0.15 0.81 -0.75 4.62 4.97 1d00A1 PHE 411 HB2 0.35 -0.05 0.04 -0.04 3.15 3.45 1d00A1 PHE 411 HB3 0.37 0.09 0.16 -0.04 3.06 3.64 1d00A1 PHE 411 HD2 0.17 -0.02 -0.12 -0.04 7.28 7.27 1d00A1 PHE 411 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.89 1d00A1 PHE 411 HZ -0.43 -0.02 -0.11 -0.04 7.32 6.72 1d00A1 VAL 412 H -0.77 0.55 0.30 -0.55 8.24 7.78 1d00A1 VAL 412 HA -0.25 0.17 0.94 -0.75 4.13 4.23 1d00A1 VAL 412 HB -0.25 -0.01 -0.11 -0.04 2.12 1.72 1d00A1 VAL 412 HG13 -0.19 0.02 -0.34 -0.04 0.97 0.42 1d00A1 VAL 412 HG23 0.07 -0.02 -0.40 -0.04 0.95 0.55 1d00A1 VAL 413 H -0.31 0.24 0.11 -0.55 8.24 7.73 1d00A1 VAL 413 HA -0.42 0.14 0.88 -0.75 4.13 3.97 1d00A1 VAL 413 HB -0.12 0.08 0.23 -0.04 2.12 2.26 1d00A1 VAL 413 HG13 0.20 0.02 -0.04 -0.04 0.97 1.11 1d00A1 VAL 413 HG23 -0.18 -0.03 0.00 -0.04 0.95 0.70 1d00A1 MET 414 H -0.24 0.62 0.35 -0.55 8.47 8.66 1d00A1 MET 414 HA -0.17 0.11 0.98 -0.75 4.52 4.69 1d00A1 MET 414 HB2 -0.24 -0.03 -0.18 -0.04 2.15 1.65 1d00A1 MET 414 HB3 -0.19 0.13 0.08 -0.04 2.03 2.00 1d00A1 MET 414 HG2 -0.27 -0.02 -0.17 -0.04 2.63 2.13 1d00A1 MET 414 HG3 -0.34 -0.04 -0.28 -0.04 2.56 1.85 1d00A1 MET 414 HE3 -0.43 0.06 -0.39 -0.04 2.10 1.31 1d00A1 LYS 415 H -0.11 0.55 0.16 -0.55 8.42 8.46 1d00A1 LYS 415 HA -0.06 0.03 0.52 -0.75 4.32 4.06 1d00A1 LYS 415 HB2 -0.09 0.23 -0.05 -0.04 1.87 1.91 1d00A1 LYS 415 HB3 -0.07 -0.09 0.12 -0.04 1.79 1.71 1d00A1 LYS 415 HG2 -0.03 0.00 -0.28 -0.04 1.46 1.11 1d00A1 LYS 415 HG3 -0.07 0.05 -0.08 -0.04 1.46 1.32 1d00A1 LYS 415 HD2 -0.05 -0.09 -0.16 -0.04 1.69 1.34 1d00A1 LYS 415 HD3 -0.04 -0.03 -0.13 -0.04 1.68 1.43 1d00A1 LYS 415 HE2 -0.09 0.12 -0.29 -0.04 2.99 2.69 1d00A1 LYS 415 HE3 -0.08 0.04 -0.65 -0.04 2.99 2.26 1d00A1 GLY 416 H 0.09 0.13 0.28 -0.55 8.43 8.38 1d00A1 GLY 416 HA2 0.08 0.22 0.77 -0.51 4.01 4.57 1d00A1 GLY 416 HA3 0.15 -0.02 0.37 -0.51 4.01 3.99 1d00A1 PRO 417 HA 0.06 0.10 0.41 -0.51 4.44 4.50 1d00A1 PRO 417 HB2 0.11 0.05 -0.01 -0.04 2.28 2.39 1d00A1 PRO 417 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 1d00A1 PRO 417 HG2 0.13 0.06 0.06 -0.04 2.03 2.25 1d00A1 PRO 417 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 1d00A1 PRO 417 HD2 0.21 0.15 0.15 -0.04 3.68 4.15 1d00A1 PRO 417 HD3 0.19 0.16 0.25 -0.04 3.65 4.21 1d00A1 ASN 418 H 0.13 0.10 -0.42 -0.55 8.53 7.79 1d00A1 ASN 418 HA 0.06 0.21 0.91 -0.75 4.76 5.19 1d00A1 ASN 418 HB2 0.11 0.16 -0.04 -0.04 2.88 3.08 1d00A1 ASN 418 HB3 0.06 -0.02 0.15 -0.04 2.79 2.93 1d00A1 ASN 418 HD21 0.33 0.01 -0.04 -0.04 7.03 7.29 1d00A1 ASN 418 HD22 0.21 0.08 -0.09 -0.04 7.74 7.90 1d00A1 ASP 419 H 0.13 0.39 -0.19 -0.55 8.40 8.18 1d00A1 ASP 419 HA 0.42 0.05 0.31 -0.75 4.63 4.65 1d00A1 ASP 419 HB2 0.07 0.07 0.07 -0.04 2.71 2.87 1d00A1 ASP 419 HB3 0.12 0.04 0.03 -0.04 2.70 2.85 1d00A1 ALA 420 H 0.09 0.09 -0.33 -0.55 8.40 7.71 1d00A1 ALA 420 HA 0.12 0.09 0.37 -0.75 4.34 4.17 1d00A1 ALA 420 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1d00A1 LEU 421 H 0.09 0.38 -0.35 -0.55 8.37 7.94 1d00A1 LEU 421 HA 0.04 0.11 0.67 -0.75 4.35 4.42 1d00A1 LEU 421 HB2 0.01 0.11 0.03 -0.04 1.64 1.75 1d00A1 LEU 421 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.66 1d00A1 LEU 421 HG 0.02 -0.08 -0.03 -0.04 1.64 1.52 1d00A1 LEU 421 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1d00A1 LEU 421 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1d00A1 LEU 422 H 0.15 0.32 -0.26 -0.55 8.37 8.04 1d00A1 LEU 422 HA -0.17 0.10 0.78 -0.75 4.35 4.30 1d00A1 LEU 422 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1d00A1 LEU 422 HB3 -0.84 0.03 -0.02 -0.04 1.64 0.77 1d00A1 LEU 422 HG -0.68 -0.08 -0.06 -0.04 1.64 0.77 1d00A1 LEU 422 HD13 -0.07 0.18 -0.24 -0.04 0.93 0.76 1d00A1 LEU 422 HD23 -0.32 -0.03 -0.32 -0.04 0.89 0.18 1d00A1 ARG 423 H -0.24 0.06 0.13 -0.55 8.46 7.86 1d00A1 ARG 423 HA -0.01 0.11 0.61 -0.75 4.34 4.30 1d00A1 TRP 424 H 0.20 0.21 0.19 -0.55 7.97 8.02 1d00A1 TRP 424 HA 0.18 0.16 0.58 -0.75 4.62 4.79 1d00A1 TRP 424 HB2 0.09 -0.00 0.02 -0.04 3.23 3.30 1d00A1 TRP 424 HB3 0.13 -0.09 0.05 -0.04 3.23 3.28 1d00A1 TRP 424 HD1 0.08 0.11 -0.13 -0.04 7.22 7.24 1d00A1 TRP 424 HE1 0.06 0.35 0.02 -0.04 10.20 10.59 1d00A1 TRP 424 HE3 0.23 -0.01 -0.18 -0.04 7.59 7.60 1d00A1 TRP 424 HZ2 0.14 -0.11 0.02 -0.04 7.44 7.45 1d00A1 TRP 424 HZ3 0.22 0.03 -0.15 -0.04 7.13 7.19 1d00A1 TRP 424 HH2 0.28 -0.01 0.02 -0.04 7.19 7.44 1d00A1 PRO 425 HA 0.66 0.04 0.40 -0.51 4.44 5.03 1d00A1 PRO 425 HB2 0.32 0.11 -0.02 -0.04 2.28 2.65 1d00A1 PRO 425 HB3 0.28 -0.04 0.03 -0.04 2.02 2.24 1d00A1 PRO 425 HG2 0.12 -0.01 -0.09 -0.04 2.03 2.00 1d00A1 PRO 425 HG3 0.13 0.08 0.07 -0.04 2.03 2.27 1d00A1 PRO 425 HD2 0.13 0.10 0.42 -0.04 3.68 4.29 1d00A1 PRO 425 HD3 0.18 0.04 0.16 -0.04 3.65 3.99 1d00A1 PHE 426 H 0.64 0.71 0.27 -0.55 8.34 9.40 1d00A1 PHE 426 HA -0.31 0.05 0.48 -0.75 4.62 4.09 1d00A1 PHE 426 HB2 0.16 0.05 0.12 -0.04 3.15 3.44 1d00A1 PHE 426 HB3 0.44 -0.02 0.18 -0.04 3.06 3.61 1d00A1 PHE 426 HD2 -0.62 0.01 -0.07 -0.04 7.28 6.56 1d00A1 PHE 426 HE2 -0.36 0.05 -0.04 -0.04 7.38 6.99 1d00A1 PHE 426 HZ -0.12 0.03 -0.07 -0.04 7.32 7.12 1d00A1 ASN 427 H -0.74 0.13 0.11 -0.55 8.53 7.48 1d00A1 ASN 427 HA -0.30 0.16 0.76 -0.75 4.76 4.63 1d00A1 ASN 427 HB2 -0.12 0.12 -0.34 -0.04 2.88 2.50 1d00A1 ASN 427 HB3 -0.20 -0.00 0.06 -0.04 2.79 2.61 1d00A1 ASN 427 HD21 -0.08 -0.05 0.02 -0.04 7.03 6.88 1d00A1 ASN 427 HD22 -0.10 0.01 0.03 -0.04 7.74 7.64 1d00A1 GLN 428 H -1.44 0.11 0.02 -0.55 8.47 6.61 1d00A1 GLN 428 HA -0.31 0.16 0.86 -0.75 4.36 4.31 1d00A1 GLN 428 HB2 -0.47 -0.06 0.03 -0.04 2.15 1.60 1d00A1 GLN 428 HB3 -0.21 0.30 0.13 -0.04 2.02 2.19 1d00A1 GLN 428 HG2 -1.12 -0.17 -0.01 -0.04 2.40 1.06 1d00A1 GLN 428 HG3 -0.30 0.00 -0.01 -0.04 2.39 2.04 1d00A1 GLN 428 HE21 -0.11 0.38 -0.11 -0.04 6.97 7.08 1d00A1 GLN 428 HE22 -0.13 0.36 0.04 -0.04 7.69 7.92 1d00A1 LYS 429 H -0.15 0.08 0.21 -0.55 8.42 8.00 1d00A1 LYS 429 HA -0.16 0.16 0.58 -0.75 4.32 4.15 1d00A1 LYS 429 HB2 -0.10 0.01 0.13 -0.04 1.87 1.87 1d00A1 LYS 429 HB3 -0.10 -0.11 0.15 -0.04 1.79 1.69 1d00A1 LYS 429 HG2 -0.15 0.03 -0.24 -0.04 1.46 1.05 1d00A1 LYS 429 HG3 -0.11 0.02 -0.11 -0.04 1.46 1.22 1d00A1 LYS 429 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.55 1d00A1 LYS 429 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.47 1d00A1 LYS 429 HE2 -0.07 0.00 -0.14 -0.04 2.99 2.75 1d00A1 LYS 429 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.79 1d00A1 VAL 430 H -0.47 0.61 0.41 -0.55 8.24 8.25 1d00A1 VAL 430 HA -0.28 0.23 1.13 -0.75 4.13 4.45 1d00A1 VAL 430 HB -1.53 -0.04 0.13 -0.04 2.12 0.64 1d00A1 VAL 430 HG13 -0.43 -0.02 -0.22 -0.04 0.97 0.26 1d00A1 VAL 430 HG23 -0.64 0.05 -0.13 -0.04 0.95 0.19 1d00A1 THR 431 H -0.13 0.63 0.35 -0.55 8.28 8.58 1d00A1 THR 431 HA -0.12 0.18 1.20 -0.75 4.39 4.89 1d00A1 THR 431 HB -0.02 -0.05 0.18 -0.04 4.32 4.38 1d00A1 THR 431 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1d00A1 LEU 432 H 0.05 0.72 0.42 -0.55 8.37 9.01 1d00A1 LEU 432 HA 0.06 0.27 1.08 -0.75 4.35 5.01 1d00A1 LEU 432 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 1d00A1 LEU 432 HB3 -0.20 -0.00 -0.02 -0.04 1.64 1.38 1d00A1 LEU 432 HG -0.01 -0.05 -0.39 -0.04 1.64 1.15 1d00A1 LEU 432 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.74 1d00A1 LEU 432 HD23 0.13 0.04 -0.10 -0.04 0.89 0.92 1d00A1 MET 433 H 0.12 0.56 0.40 -0.55 8.47 9.00 1d00A1 MET 433 HA 0.36 0.28 1.05 -0.75 4.52 5.46 1d00A1 MET 433 HB2 0.05 -0.11 -0.00 -0.04 2.15 2.05 1d00A1 MET 433 HB3 0.07 0.03 -0.01 -0.04 2.03 2.08 1d00A1 MET 433 HG2 0.09 0.05 -0.14 -0.04 2.63 2.59 1d00A1 MET 433 HG3 0.07 -0.08 -0.62 -0.04 2.56 1.89 1d00A1 MET 433 HE3 -0.04 -0.00 -0.13 -0.04 2.10 1.89 1d00A1 LEU 434 H 0.20 0.64 0.30 -0.55 8.37 8.96 1d00A1 LEU 434 HA 0.18 0.21 0.98 -0.75 4.35 4.96 1d00A1 LEU 434 HB2 0.30 0.01 0.01 -0.04 1.64 1.92 1d00A1 LEU 434 HB3 -0.04 -0.07 0.22 -0.04 1.64 1.71 1d00A1 LEU 434 HG 0.03 -0.03 -0.20 -0.04 1.64 1.40 1d00A1 LEU 434 HD13 0.08 0.05 0.03 -0.04 0.93 1.05 1d00A1 LEU 434 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.52 1d00A1 LEU 435 H 0.14 0.61 0.22 -0.55 8.37 8.80 1d00A1 LEU 435 HA 0.16 -0.03 0.61 -0.75 4.35 4.33 1d00A1 LEU 435 HB2 0.10 0.00 0.08 -0.04 1.64 1.78 1d00A1 LEU 435 HB3 -0.05 0.07 -0.08 -0.04 1.64 1.54 1d00A1 LEU 435 HG 0.01 0.04 -0.18 -0.04 1.64 1.47 1d00A1 LEU 435 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 1d00A1 LEU 435 HD23 -0.38 -0.01 -0.16 -0.04 0.89 0.30 1d00A1 ASP 436 H 0.86 0.08 0.16 -0.55 8.40 8.95 1d00A1 ASP 436 HA -0.24 0.13 0.53 -0.75 4.63 4.30 1d00A1 ASP 436 HB2 -0.15 0.35 -0.00 -0.04 2.71 2.87 1d00A1 ASP 436 HB3 -0.13 -0.07 -0.09 -0.04 2.70 2.38 1d00A1 GLN 437 H -0.11 0.76 0.32 -0.55 8.47 8.89 1d00A1 GLN 437 HA -0.03 0.14 0.55 -0.75 4.36 4.26 1d00A1 GLN 437 HB2 -0.03 0.12 0.08 -0.04 2.15 2.28 1d00A1 GLN 437 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.02 1d00A1 GLN 437 HG2 0.04 -0.04 -0.06 -0.04 2.40 2.29 1d00A1 GLN 437 HG3 0.10 0.15 0.06 -0.04 2.39 2.66 1d00A1 GLN 437 HE21 0.12 0.12 0.05 -0.04 6.97 7.21 1d00A1 GLN 437 HE22 0.14 0.24 0.10 -0.04 7.69 8.14 1d00A1 ASN 438 H -0.12 -0.03 -0.28 -0.55 8.53 7.55 1d00A1 ASN 438 HA -0.06 0.23 0.70 -0.75 4.76 4.87 1d00A1 ASN 438 HB2 -0.12 -0.14 -0.01 -0.04 2.88 2.57 1d00A1 ASN 438 HB3 -0.08 0.06 0.05 -0.04 2.79 2.78 1d00A1 ASN 438 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.89 1d00A1 ASN 438 HD22 -0.06 0.10 -0.03 -0.04 7.74 7.72 1d00A1 ASN 439 H -0.06 0.17 -0.51 -0.55 8.53 7.59 1d00A1 ASN 439 HA -0.07 0.04 0.19 -0.75 4.76 4.17 1d00A1 ASN 439 HB2 0.01 0.02 -0.22 -0.04 2.88 2.64 1d00A1 ASN 439 HB3 -0.04 0.24 -0.14 -0.04 2.79 2.81 1d00A1 ASN 439 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1d00A1 ASN 439 HD22 -0.02 0.04 0.03 -0.04 7.74 7.74 1d00A1 ARG 440 H -0.18 -0.13 -0.28 -0.55 8.46 7.31 1d00A1 ARG 440 HA -0.11 0.26 0.77 -0.75 4.34 4.50 1d00A1 GLU 441 H -0.18 0.01 0.02 -0.55 8.60 7.91 1d00A1 GLU 441 HA -0.14 0.21 0.88 -0.75 4.29 4.49 1d00A1 HIS 442 H -0.18 0.17 0.04 -0.55 8.41 7.90 1d00A1 HIS 442 HA 0.21 0.01 0.66 -0.75 4.63 4.76 1d00A1 HIS 442 HB2 0.05 0.02 -0.06 -0.04 3.26 3.24 1d00A1 HIS 442 HB3 0.09 0.13 0.06 -0.04 3.20 3.43 1d00A1 HIS 442 HD2 0.02 0.04 -0.06 -0.04 6.97 6.92 1d00A1 HIS 442 HE1 -0.02 0.19 0.02 -0.04 7.75 7.89 1d00A1 VAL 443 H 0.18 0.65 0.39 -0.55 8.24 8.91 1d00A1 VAL 443 HA -0.07 0.15 0.83 -0.75 4.13 4.28 1d00A1 VAL 443 HB -0.19 -0.11 0.26 -0.04 2.12 2.04 1d00A1 VAL 443 HG13 -0.59 0.01 -0.04 -0.04 0.97 0.31 1d00A1 VAL 443 HG23 -0.44 0.00 0.03 -0.04 0.95 0.50 1d00A1 ILE 444 H -0.07 0.27 0.23 -0.55 8.25 8.13 1d00A1 ILE 444 HA 0.15 0.30 0.96 -0.75 4.18 4.84 1d00A1 ILE 444 HB 0.09 -0.01 -0.28 -0.04 1.89 1.64 1d00A1 ILE 444 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.37 1d00A1 ILE 444 HG13 0.10 0.18 0.15 -0.04 1.21 1.60 1d00A1 ILE 444 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1d00A1 ILE 444 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 1d00A1 ASP 445 H 0.19 0.65 0.44 -0.55 8.40 9.13 1d00A1 ASP 445 HA 0.09 0.09 0.54 -0.75 4.63 4.59 1d00A1 ASP 445 HB2 0.18 0.11 -0.12 -0.04 2.71 2.83 1d00A1 ASP 445 HB3 0.36 -0.06 -0.02 -0.04 2.70 2.93 1d00A1 ALA 446 H 0.09 0.31 0.25 -0.55 8.40 8.51 1d00A1 ALA 446 HA -0.13 0.23 0.84 -0.75 4.34 4.53 1d00A1 ALA 446 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.31 1d00A1 PHE 447 H -0.51 0.63 0.39 -0.55 8.34 8.29 1d00A1 PHE 447 HA -0.01 0.12 0.80 -0.75 4.62 4.77 1d00A1 PHE 447 HB2 -0.00 0.07 0.02 -0.04 3.15 3.20 1d00A1 PHE 447 HB3 0.02 0.03 -0.21 -0.04 3.06 2.86 1d00A1 PHE 447 HD2 -0.02 -0.01 -0.54 -0.04 7.28 6.68 1d00A1 PHE 447 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.28 1d00A1 PHE 447 HZ 0.13 0.03 -0.03 -0.04 7.32 7.41 1d00A1 ARG 448 H 0.14 0.18 0.17 -0.55 8.46 8.39 1d00A1 ARG 448 HA -0.03 0.16 0.78 -0.75 4.34 4.50 1d00A1 ARG 448 HB2 0.00 -0.04 0.11 -0.04 1.90 1.94 1d00A1 ARG 448 HB3 -0.05 0.11 0.01 -0.04 1.80 1.83 1d00A1 ARG 448 HG2 -0.06 0.02 -0.03 -0.04 1.67 1.56 1d00A1 ARG 448 HG3 -0.02 -0.09 -0.12 -0.04 1.67 1.41 1d00A1 ARG 448 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1d00A1 ARG 448 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1d00A1 PRO 449 HA -0.53 -0.03 0.33 -0.51 4.44 3.70 1d00A1 PRO 449 HB2 -0.39 0.08 -0.03 -0.04 2.28 1.91 1d00A1 PRO 449 HB3 -1.65 0.04 -0.05 -0.04 2.02 0.32 1d00A1 PRO 449 HG2 -0.14 -0.06 -0.11 -0.04 2.03 1.68 1d00A1 PRO 449 HG3 -0.04 0.00 -0.04 -0.04 2.03 1.92 1d00A1 PRO 449 HD2 -0.18 0.08 -0.12 -0.04 3.68 3.41 1d00A1 PRO 449 HD3 -0.10 0.18 -0.02 -0.04 3.65 3.66 1d00A1 ASP 450 H -0.35 0.13 0.10 -0.55 8.40 7.73 1d00A1 ASP 450 HA -0.03 0.15 0.77 -0.75 4.63 4.77 1d00A1 ASP 450 HB2 0.03 0.10 0.13 -0.04 2.71 2.93 1d00A1 ASP 450 HB3 0.17 -0.03 0.24 -0.04 2.70 3.05 1d00A1 VAL 451 H -0.01 0.31 0.03 -0.55 8.24 8.01 1d00A1 VAL 451 HA 0.12 0.17 0.30 -0.75 4.13 3.96 1d00A1 VAL 451 HB 0.03 -0.05 0.02 -0.04 2.12 2.08 1d00A1 VAL 451 HG13 0.07 0.01 -0.02 -0.04 0.97 1.00 1d00A1 VAL 451 HG23 -0.03 0.07 -0.05 -0.04 0.95 0.90 1d00A1 THR 452 H 0.08 -0.04 -0.45 -0.55 8.28 7.33 1d00A1 THR 452 HA 0.08 0.21 0.64 -0.75 4.39 4.56 1d00A1 THR 452 HB 0.05 0.01 0.05 -0.04 4.32 4.39 1d00A1 THR 452 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1d00A1 SER 453 H 0.18 0.29 -0.20 -0.55 8.46 8.18 1d00A1 SER 453 HA 0.09 0.07 0.51 -0.75 4.49 4.41 1d00A1 SER 453 HB2 0.16 -0.01 0.13 -0.04 3.95 4.19 1d00A1 SER 453 HB3 0.40 0.21 0.18 -0.04 3.93 4.68 1d00A1 SER 454 H 0.03 0.16 0.20 -0.55 8.46 8.30 1d00A1 SER 454 HA 0.03 0.14 0.41 -0.75 4.49 4.31 1d00A1 SER 454 HB2 -0.03 0.02 0.10 -0.04 3.95 4.01 1d00A1 SER 454 HB3 -0.00 0.05 0.14 -0.04 3.93 4.09 1d00A1 SER 455 H -0.05 -0.02 -0.38 -0.55 8.46 7.46 1d00A1 SER 455 HA -0.21 0.02 0.41 -0.75 4.49 3.96 1d00A1 SER 455 HB2 -0.53 -0.08 -0.03 -0.04 3.95 3.27 1d00A1 SER 455 HB3 -0.64 0.07 0.01 -0.04 3.93 3.32 1d00A1 PHE 456 H 0.11 0.37 -0.39 -0.55 8.34 7.87 1d00A1 PHE 456 HA 0.24 0.23 0.99 -0.75 4.62 5.32 1d00A1 PHE 456 HB2 0.19 0.11 -0.01 -0.04 3.15 3.40 1d00A1 PHE 456 HB3 0.34 0.03 0.18 -0.04 3.06 3.57 1d00A1 PHE 456 HD2 0.27 0.12 -0.03 -0.04 7.28 7.60 1d00A1 PHE 456 HE2 0.22 -0.02 -0.06 -0.04 7.38 7.47 1d00A1 PHE 456 HZ 0.08 0.01 -0.11 -0.04 7.32 7.26 1d00A1 GLN 457 H 0.10 0.26 -0.27 -0.55 8.47 8.01 1d00A1 GLN 457 HA 0.27 0.05 0.61 -0.75 4.36 4.54 1d00A1 GLN 457 HB2 -0.02 0.05 -0.04 -0.04 2.15 2.11 1d00A1 GLN 457 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 1d00A1 GLN 457 HG2 0.09 -0.01 0.02 -0.04 2.40 2.46 1d00A1 GLN 457 HG3 0.05 -0.06 -0.04 -0.04 2.39 2.30 1d00A1 GLN 457 HE21 0.17 0.35 -0.12 -0.04 6.97 7.33 1d00A1 GLN 457 HE22 0.19 0.36 -0.31 -0.04 7.69 7.89 1d00A1 ARG 458 H -0.20 0.08 0.08 -0.55 8.46 7.86 1d00A1 ARG 458 HA -2.19 0.09 0.40 -0.75 4.34 1.89 1d00A1 ARG 458 HB2 -1.72 0.01 0.05 -0.04 1.90 0.20 1d00A1 ARG 458 HB3 -0.57 -0.06 0.08 -0.04 1.80 1.21 1d00A1 ARG 458 HG2 -0.59 0.17 -0.28 -0.04 1.67 0.93 1d00A1 ARG 458 HG3 -1.29 -0.03 -0.02 -0.04 1.67 0.28 1d00A1 ARG 458 HD2 -0.40 0.09 -0.11 -0.04 3.22 2.76 1d00A1 ARG 458 HD3 -0.30 -0.05 -0.08 -0.04 3.22 2.74 1d00A1 PRO 459 HA -0.19 -0.07 0.30 -0.51 4.44 3.97 1d00A1 PRO 459 HB2 -0.17 -0.04 -0.11 -0.04 2.28 1.92 1d00A1 PRO 459 HB3 -0.15 0.04 -0.19 -0.04 2.02 1.68 1d00A1 PRO 459 HG2 -0.09 0.15 -0.49 -0.04 2.03 1.55 1d00A1 PRO 459 HG3 -0.15 0.11 -0.12 -0.04 2.03 1.83 1d00A1 PRO 459 HD2 -0.52 0.01 0.12 -0.04 3.68 3.25 1d00A1 PRO 459 HD3 -0.94 0.15 0.21 -0.04 3.65 3.03 1d00A1 VAL 460 H -0.13 -0.08 0.17 -0.55 8.24 7.65 1d00A1 VAL 460 HA -0.11 0.19 0.79 -0.75 4.13 4.25 1d00A1 VAL 460 HB -0.08 -0.07 0.06 -0.04 2.12 1.99 1d00A1 VAL 460 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.83 1d00A1 VAL 460 HG23 -0.10 0.03 -0.07 -0.04 0.95 0.78 1d00A1 ASN 461 H -0.10 -0.11 0.10 -0.55 8.53 7.87 1d00A1 ASN 461 HA -0.07 0.18 0.69 -0.75 4.76 4.80 1d00A1 ASN 461 HB2 -0.09 0.13 0.05 -0.04 2.88 2.93 1d00A1 ASN 461 HB3 -0.08 -0.08 0.16 -0.04 2.79 2.75 1d00A1 ASN 461 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.93 1d00A1 ASN 461 HD22 -0.06 0.06 0.02 -0.04 7.74 7.71 1d00A1 ASP 462 H -0.09 0.13 0.13 -0.55 8.40 8.02 1d00A1 ASP 462 HA -0.10 0.11 0.39 -0.75 4.63 4.27 1d00A1 ASP 462 HB2 -0.10 0.01 0.11 -0.04 2.71 2.70 1d00A1 ASP 462 HB3 -0.13 -0.01 0.09 -0.04 2.70 2.60 1d00A1 MET 463 H -0.12 0.11 -0.22 -0.55 8.47 7.68 1d00A1 MET 463 HA -0.16 0.21 0.81 -0.75 4.52 4.62 1d00A1 MET 463 HB2 -0.16 -0.08 -0.07 -0.04 2.15 1.79 1d00A1 MET 463 HB3 -0.16 0.12 -0.09 -0.04 2.03 1.87 1d00A1 MET 463 HG2 -0.28 0.07 -0.16 -0.04 2.63 2.22 1d00A1 MET 463 HG3 -0.27 -0.11 -0.47 -0.04 2.56 1.66 1d00A1 MET 463 HE3 -0.80 0.01 -0.11 -0.04 2.10 1.15 1d00A1 ASN 464 H -0.15 0.60 0.21 -0.55 8.53 8.64 1d00A1 ASN 464 HA -0.10 0.02 0.58 -0.75 4.76 4.49 1d00A1 ASN 464 HB2 -0.17 0.02 0.18 -0.04 2.88 2.88 1d00A1 ASN 464 HB3 -0.14 -0.10 0.19 -0.04 2.79 2.69 1d00A1 ASN 464 HD21 -0.10 0.32 -0.08 -0.04 7.03 7.13 1d00A1 ASN 464 HD22 -0.08 0.11 0.05 -0.04 7.74 7.78 1d00A1 ILE 465 H -0.10 0.08 0.06 -0.55 8.25 7.75 1d00A1 ILE 465 HA -0.07 0.04 0.44 -0.75 4.18 3.83 1d00A1 ILE 465 HB -0.09 -0.09 0.06 -0.04 1.89 1.73 1d00A1 ILE 465 HG12 -0.06 -0.02 0.05 -0.04 1.49 1.41 1d00A1 ILE 465 HG13 -0.05 -0.02 0.02 -0.04 1.21 1.11 1d00A1 ILE 465 HG23 -0.08 0.07 -0.08 -0.04 0.93 0.80 1d00A1 ILE 465 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1d00A1 ALA 466 H -0.07 0.05 0.12 -0.55 8.40 7.94 1d00A1 ALA 466 HA -0.05 0.24 0.53 -0.75 4.34 4.31 1d00A1 ALA 466 HB3 -0.01 -0.03 -0.09 -0.04 1.41 1.24 1d00A1 SER 467 H 0.16 0.64 0.35 -0.55 8.46 9.06 1d00A1 SER 467 HA 0.26 0.07 0.55 -0.75 4.49 4.61 1d00A1 SER 467 HB2 0.07 -0.03 0.07 -0.04 3.95 4.02 1d00A1 SER 467 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 1d00A1 GLY 468 H 0.21 0.19 0.02 -0.55 8.43 8.30 1d00A1 GLY 468 HA2 -0.26 0.07 0.33 -0.51 4.01 3.64 1d00A1 GLY 468 HA3 0.09 0.07 0.67 -0.51 4.01 4.33 1d00A1 CYS 469 H -0.38 0.76 0.22 -0.55 8.50 8.55 1d00A1 CYS 469 HA -0.08 0.25 1.07 -0.75 4.58 5.06 1d00A1 CYS 469 HB2 0.06 -0.02 0.21 -0.04 2.97 3.18 1d00A1 CYS 469 HB3 0.15 0.01 -0.04 -0.04 2.97 3.05 1d00A1 PRO 470 HA -0.12 0.02 0.45 -0.51 4.44 4.28 1d00A1 PRO 470 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1d00A1 PRO 470 HB3 0.13 0.02 0.04 -0.04 2.02 2.16 1d00A1 PRO 470 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 1d00A1 PRO 470 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1d00A1 PRO 470 HD2 -0.04 0.26 0.25 -0.04 3.68 4.11 1d00A1 PRO 470 HD3 0.05 0.09 -0.04 -0.04 3.65 3.71 1d00A1 LEU 471 H -0.06 0.13 -0.27 -0.55 8.37 7.63 1d00A1 LEU 471 HA -0.27 0.18 0.65 -0.75 4.35 4.16 1d00A1 LEU 471 HB2 -0.10 0.01 0.03 -0.04 1.64 1.54 1d00A1 LEU 471 HB3 -0.36 0.05 0.06 -0.04 1.64 1.35 1d00A1 LEU 471 HG -0.15 -0.13 -0.20 -0.04 1.64 1.11 1d00A1 LEU 471 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.74 1d00A1 LEU 471 HD23 -0.53 0.05 -0.32 -0.04 0.89 0.04 1d00A1 PHE 472 H 0.15 0.29 -0.44 -0.55 8.34 7.78 1d00A1 PHE 472 HA 0.01 -0.01 0.26 -0.75 4.62 4.12 1d00A1 PHE 472 HB2 -0.06 0.02 0.20 -0.04 3.15 3.27 1d00A1 PHE 472 HB3 0.00 0.22 0.10 -0.04 3.06 3.35 1d00A1 PHE 472 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.10 1d00A1 PHE 472 HE2 0.02 0.01 -0.25 -0.04 7.38 7.13 1d00A1 PHE 472 HZ 0.03 -0.06 -0.46 -0.04 7.32 6.80 1d00A1 CYS 473 H 0.20 0.40 0.00 -0.55 8.50 8.56 1d00A1 CYS 473 HA -0.16 0.22 0.78 -0.75 4.58 4.66 1d00A1 CYS 473 HB2 -0.37 0.02 -0.22 -0.04 2.97 2.35 1d00A1 CYS 473 HB3 0.03 -0.06 -0.02 -0.04 2.97 2.87 1d00A1 PRO 474 HA -0.74 0.22 0.56 -0.51 4.44 3.97 1d00A1 PRO 474 HB2 -0.17 -0.22 0.14 -0.04 2.28 1.99 1d00A1 PRO 474 HB3 -0.31 0.09 0.14 -0.04 2.02 1.90 1d00A1 PRO 474 HG2 -0.12 0.04 0.10 -0.04 2.03 2.01 1d00A1 PRO 474 HG3 -0.25 0.10 0.04 -0.04 2.03 1.88 1d00A1 PRO 474 HD2 -0.17 0.02 0.21 -0.04 3.68 3.71 1d00A1 PRO 474 HD3 -0.12 0.24 0.21 -0.04 3.65 3.94 1d00A1 VAL 475 H -0.15 0.83 0.34 -0.55 8.24 8.72 1d00A1 VAL 475 HA 0.00 0.02 0.19 -0.75 4.13 3.59 1d00A1 VAL 475 HB -0.01 0.02 -0.03 -0.04 2.12 2.06 1d00A1 VAL 475 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1d00A1 VAL 475 HG23 0.04 0.02 -0.48 -0.04 0.95 0.48 1d00A1 SER 476 H -0.08 0.00 -0.30 -0.55 8.46 7.53 1d00A1 SER 476 HA -0.01 0.05 0.39 -0.75 4.49 4.17 1d00A1 SER 476 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 1d00A1 SER 476 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1d00A1 LYS 477 H -0.07 -0.04 -0.13 -0.55 8.42 7.62 1d00A1 LYS 477 HA 0.00 -0.06 0.29 -0.75 4.32 3.80 1d00A1 LYS 477 HB2 -0.08 -0.05 0.15 -0.04 1.87 1.85 1d00A1 LYS 477 HB3 -0.13 -0.07 0.15 -0.04 1.79 1.71 1d00A1 LYS 477 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.32 1d00A1 LYS 477 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1d00A1 LYS 477 HD2 -0.07 0.00 0.05 -0.04 1.69 1.64 1d00A1 LYS 477 HD3 -0.18 0.00 0.05 -0.04 1.68 1.52 1d00A1 LYS 477 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1d00A1 LYS 477 HE3 0.04 -0.02 0.00 -0.04 2.99 2.96 1d00A1 MET 478 H -0.11 0.07 -0.12 -0.55 8.47 7.77 1d00A1 MET 478 HA 0.24 -0.02 0.31 -0.75 4.52 4.29 1d00A1 MET 478 HB2 0.07 -0.14 0.08 -0.04 2.15 2.12 1d00A1 MET 478 HB3 -0.39 -0.05 0.04 -0.04 2.03 1.59 1d00A1 MET 478 HG2 -0.11 -0.04 -0.11 -0.04 2.63 2.33 1d00A1 MET 478 HG3 -0.04 0.16 -0.29 -0.04 2.56 2.35 1d00A1 MET 478 HE3 -0.19 -0.03 -0.12 -0.04 2.10 1.72 1d00A1 GLU 479 H -0.00 -0.06 0.00 -0.55 8.60 7.99 1d00A1 GLU 479 HA 0.07 -0.13 0.36 -0.75 4.29 3.83 1d00A1 ALA 480 H 0.04 0.59 0.30 -0.55 8.40 8.78 1d00A1 ALA 480 HA 0.04 -0.11 0.34 -0.75 4.34 3.85 1d00A1 ALA 480 HB3 0.02 0.03 0.23 -0.04 1.41 1.65 1d00A1 LYS 481 H 0.02 0.04 0.09 -0.55 8.42 8.01 1d00A1 LYS 481 HA 0.01 0.07 0.51 -0.75 4.32 4.16 1d00A1 ASN 482 H -0.01 0.00 0.11 -0.55 8.53 8.09 1d00A1 ASN 482 HA -0.04 -0.03 0.34 -0.75 4.76 4.28 1d00A1 ASN 482 HB2 0.11 0.34 0.15 -0.04 2.88 3.45 1d00A1 ASN 482 HB3 0.07 -0.27 0.10 -0.04 2.79 2.65 1d00A1 ASN 482 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 1d00A1 ASN 482 HD22 0.24 -0.12 -0.10 -0.04 7.74 7.72 1d00A1 SER 483 H -0.31 0.11 0.10 -0.55 8.46 7.81 1d00A1 SER 483 HA -0.11 0.40 0.91 -0.75 4.49 4.94 1d00A1 SER 483 HB2 -0.15 -0.03 0.15 -0.04 3.95 3.87 1d00A1 SER 483 HB3 -0.13 0.09 -0.05 -0.04 3.93 3.80 1d00A1 TYR 484 H -0.06 0.19 -0.10 -0.55 8.29 7.77 1d00A1 TYR 484 HA -0.00 0.17 0.80 -0.75 4.56 4.77 1d00A1 TYR 484 HB2 -0.07 -0.03 0.08 -0.04 3.06 2.99 1d00A1 TYR 484 HB3 -0.05 0.03 0.03 -0.04 2.98 2.95 1d00A1 TYR 484 HD2 0.00 0.11 -0.22 -0.04 7.15 7.00 1d00A1 TYR 484 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1d00A1 VAL 485 H -0.03 0.16 -0.05 -0.55 8.24 7.77 1d00A1 VAL 485 HA -0.20 0.32 0.89 -0.75 4.13 4.38 1d00A1 VAL 485 HB -0.11 0.20 0.14 -0.04 2.12 2.31 1d00A1 VAL 485 HG13 -0.18 -0.03 -0.18 -0.04 0.97 0.53 1d00A1 VAL 485 HG23 -0.50 -0.04 -0.06 -0.04 0.95 0.31 1d00A1 ARG 486 H -0.06 0.66 0.23 -0.55 8.46 8.74 1d00A1 ARG 486 HA -0.02 0.13 0.79 -0.75 4.34 4.49 1d00A1 ARG 486 HB2 -0.01 0.04 -0.23 -0.04 1.90 1.66 1d00A1 ARG 486 HB3 0.04 0.05 -0.03 -0.04 1.80 1.82 1d00A1 ARG 486 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 1d00A1 ARG 486 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1d00A1 ARG 486 HD2 0.02 0.02 -0.07 -0.04 3.22 3.15 1d00A1 ARG 486 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1d00A1 ASP 487 H -0.00 0.19 0.13 -0.55 8.40 8.17 1d00A1 ASP 487 HA 0.01 0.03 0.35 -0.75 4.63 4.26 1d00A1 ASP 487 HB2 0.02 0.14 -0.08 -0.04 2.71 2.74 1d00A1 ASP 487 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1d00A1 ASP 488 H 0.00 0.08 -0.23 -0.55 8.40 7.70 1d00A1 ASP 488 HA 0.04 0.02 0.22 -0.75 4.63 4.15 1d00A1 ASP 488 HB2 0.03 0.02 -0.06 -0.04 2.71 2.66 1d00A1 ASP 488 HB3 0.02 0.15 -0.03 -0.04 2.70 2.81 1d00A1 ALA 489 H -0.07 0.32 -0.24 -0.55 8.40 7.87 1d00A1 ALA 489 HA -0.09 0.13 0.82 -0.75 4.34 4.45 1d00A1 ALA 489 HB3 -0.17 0.01 -0.03 -0.04 1.41 1.18 1d00A1 ILE 490 H -0.30 0.51 0.36 -0.55 8.25 8.28 1d00A1 ILE 490 HA -0.14 0.34 1.05 -0.75 4.18 4.68 1d00A1 ILE 490 HB -0.12 0.02 0.11 -0.04 1.89 1.85 1d00A1 ILE 490 HG12 -0.17 0.01 0.07 -0.04 1.49 1.36 1d00A1 ILE 490 HG13 -0.26 -0.03 -0.26 -0.04 1.21 0.63 1d00A1 ILE 490 HG23 -0.59 0.02 -0.20 -0.04 0.93 0.12 1d00A1 ILE 490 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 1d00A1 PHE 491 H 0.14 0.29 0.24 -0.55 8.34 8.45 1d00A1 PHE 491 HA -0.09 0.30 1.08 -0.75 4.62 5.15 1d00A1 PHE 491 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 1d00A1 PHE 491 HB3 -0.05 0.02 -0.09 -0.04 3.06 2.91 1d00A1 PHE 491 HD2 -0.05 0.02 -0.14 -0.04 7.28 7.08 1d00A1 PHE 491 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1d00A1 PHE 491 HZ -0.02 0.00 -0.09 -0.04 7.32 7.16 1d00A1 ILE 492 H 0.01 0.75 0.36 -0.55 8.25 8.83 1d00A1 ILE 492 HA 0.11 0.25 1.03 -0.75 4.18 4.82 1d00A1 ILE 492 HB 0.22 -0.00 0.16 -0.04 1.89 2.22 1d00A1 ILE 492 HG12 -0.15 -0.05 -0.18 -0.04 1.49 1.07 1d00A1 ILE 492 HG13 -0.13 -0.02 -0.08 -0.04 1.21 0.94 1d00A1 ILE 492 HG23 0.24 0.00 -0.10 -0.04 0.93 1.03 1d00A1 ILE 492 HD13 0.08 0.01 -0.03 -0.04 0.88 0.90 1d00A1 LYS 493 H 0.11 0.66 0.38 -0.55 8.42 9.02 1d00A1 LYS 493 HA 0.02 0.32 1.20 -0.75 4.32 5.11 1d00A1 LYS 493 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.65 1d00A1 LYS 493 HB3 0.00 -0.08 0.01 -0.04 1.79 1.68 1d00A1 LYS 493 HG2 -0.01 -0.01 -0.31 -0.04 1.46 1.09 1d00A1 LYS 493 HG3 -0.04 0.12 -0.00 -0.04 1.46 1.49 1d00A1 LYS 493 HD2 -0.08 -0.02 -0.11 -0.04 1.69 1.44 1d00A1 LYS 493 HD3 -0.07 -0.04 -0.14 -0.04 1.68 1.38 1d00A1 LYS 493 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.78 1d00A1 LYS 493 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.79 1d00A1 ALA 494 H 0.01 0.75 0.41 -0.55 8.40 9.02 1d00A1 ALA 494 HA 0.07 0.33 1.08 -0.75 4.34 5.07 1d00A1 ALA 494 HB3 0.15 -0.02 -0.01 -0.04 1.41 1.50 1d00A1 ILE 495 H 0.03 0.59 0.29 -0.55 8.25 8.61 1d00A1 ILE 495 HA 0.05 0.26 0.99 -0.75 4.18 4.73 1d00A1 ILE 495 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 1d00A1 ILE 495 HG12 0.01 0.06 -0.08 -0.04 1.49 1.43 1d00A1 ILE 495 HG13 0.01 -0.07 -0.51 -0.04 1.21 0.60 1d00A1 ILE 495 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1d00A1 ILE 495 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1d00A1 VAL 496 H 0.15 0.76 0.23 -0.55 8.24 8.84 1d00A1 VAL 496 HA 0.02 0.19 1.00 -0.75 4.13 4.58 1d00A1 VAL 496 HB 0.24 -0.05 0.18 -0.04 2.12 2.44 1d00A1 VAL 496 HG13 0.21 0.03 -0.13 -0.04 0.97 1.05 1d00A1 VAL 496 HG23 0.35 0.00 -0.09 -0.04 0.95 1.17 1d00A1 ASP 497 H -0.04 0.51 0.21 -0.55 8.40 8.53 1d00A1 ASP 497 HA -0.00 -0.00 0.45 -0.75 4.63 4.32 1d00A1 ASP 497 HB2 -0.05 0.04 0.11 -0.04 2.71 2.78 1d00A1 ASP 497 HB3 -0.08 -0.06 0.25 -0.04 2.70 2.77 1d00A1 LEU 498 H 0.01 0.11 0.19 -0.55 8.37 8.14 1d00A1 LEU 498 HA 0.02 0.25 0.74 -0.75 4.35 4.61 1d00A1 LEU 498 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 1d00A1 LEU 498 HB3 0.05 -0.08 0.19 -0.04 1.64 1.75 1d00A1 LEU 498 HG 0.06 0.10 0.07 -0.04 1.64 1.83 1d00A1 LEU 498 HD13 0.07 0.03 0.07 -0.04 0.93 1.06 1d00A1 LEU 498 HD23 0.12 0.00 -0.11 -0.04 0.89 0.86 1d00A1 THR 499 H -0.03 0.05 -0.22 -0.55 8.28 7.53 1d00A1 THR 499 HA -0.01 -0.00 0.42 -0.75 4.39 4.04 1d00A1 THR 499 HB -0.05 0.03 0.12 -0.04 4.32 4.37 1d00A1 THR 499 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1d00A1 GLY 500 H -0.01 0.10 0.23 -0.55 8.43 8.19 1d00A1 GLY 500 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1d00A1 GLY 500 HA3 -0.03 0.19 0.69 -0.51 4.01 4.35 1d00A1 LEU 501 H 0.00 0.56 -0.15 -0.55 8.37 8.23 1d00A1 LEU 501 HA 0.01 0.23 0.70 -0.75 4.35 4.53 1d00A1 LEU 501 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 1d00A1 LEU 501 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 1d00A1 LEU 501 HG 0.01 0.07 -0.32 -0.04 1.64 1.35 1d00A1 LEU 501 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 1d00A1 LEU 501 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83