============================================================================= 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 56.194 63.492 -51.570 -99.200 -91.000 PHE 21 1.000 47.420 60.034 -45.291 -99.200 -91.000 TRP 23 1.040 42.711 56.860 -44.690 -99.200 -91.000 TRP6 23 1.020 43.015 54.960 -43.312 -99.200 -91.000 PHE 28 1.000 32.950 54.643 -39.231 -99.200 -91.000 PHE 44 1.000 47.706 47.438 -45.458 -99.200 -91.000 PHE 48 1.000 51.972 59.387 -43.706 -99.200 -91.000 TYR 49 0.840 56.559 58.903 -50.099 -99.200 -91.000 TYR 53 0.840 64.322 63.064 -53.742 -99.200 -91.000 TYR 55 0.840 62.995 57.117 -42.290 -99.200 -91.000 TYR 62 0.840 43.623 45.095 -37.821 -99.200 -91.000 HIS 73 0.900 39.121 49.502 -26.821 -99.200 -91.000 PHE 77 1.000 47.376 47.778 -34.960 -99.200 -91.000 PHE 78 1.000 54.513 54.956 -38.882 -99.200 -91.000 TRP 91 1.040 66.560 52.090 -43.016 -99.200 -91.000 TRP6 91 1.020 64.195 52.167 -42.938 -99.200 -91.000 PHE 93 1.000 59.834 55.935 -38.652 -99.200 -91.000 HIS 109 0.900 40.071 67.410 -32.455 -99.200 -91.000 PHE 114 1.000 53.622 54.613 -32.295 -99.200 -91.000 PHE 123 1.000 58.267 51.060 -35.214 -99.200 -91.000 PHE 139 1.000 43.614 56.336 -32.193 -99.200 -91.000 TYR 151 0.840 35.180 61.526 -31.580 -99.200 -91.000 PHE 158 1.000 37.440 64.441 -42.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d00B1 ALA 334 HA 0.00 -0.03 0.27 -0.75 4.34 3.83 1d00B1 ALA 334 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 1d00B1 MET 335 H 0.01 0.33 0.14 -0.55 8.47 8.39 1d00B1 MET 335 HA 0.01 0.05 0.44 -0.75 4.52 4.26 1d00B1 ALA 336 H 0.01 0.11 -0.66 -0.55 8.40 7.31 1d00B1 ALA 336 HA 0.01 0.09 0.43 -0.75 4.34 4.12 1d00B1 ALA 336 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1d00B1 ASP 337 H 0.01 0.15 -0.04 -0.55 8.40 7.97 1d00B1 ASP 337 HA 0.01 0.05 0.39 -0.75 4.63 4.32 1d00B1 LEU 338 H 0.01 0.47 -0.14 -0.55 8.37 8.17 1d00B1 LEU 338 HA 0.01 0.05 0.38 -0.75 4.35 4.04 1d00B1 LEU 338 HB2 0.01 0.01 0.07 -0.04 1.64 1.70 1d00B1 LEU 338 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 1d00B1 LEU 338 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 1d00B1 LEU 338 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1d00B1 LEU 338 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1d00B1 GLU 339 H 0.01 0.50 -0.18 -0.55 8.60 8.39 1d00B1 GLU 339 HA 0.02 -0.01 0.38 -0.75 4.29 3.92 1d00B1 GLN 340 H 0.01 0.54 -0.14 -0.55 8.47 8.35 1d00B1 GLN 340 HA 0.02 -0.03 0.39 -0.75 4.36 3.99 1d00B1 LYS 341 H 0.02 0.54 -0.20 -0.55 8.42 8.22 1d00B1 LYS 341 HA 0.02 -0.03 0.46 -0.75 4.32 4.02 1d00B1 VAL 342 H 0.02 0.54 -0.14 -0.55 8.24 8.12 1d00B1 VAL 342 HA 0.03 0.02 0.55 -0.75 4.13 3.98 1d00B1 VAL 342 HB 0.03 0.16 0.20 -0.04 2.12 2.46 1d00B1 VAL 342 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1d00B1 VAL 342 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 1d00B1 LEU 343 H 0.03 0.48 0.01 -0.55 8.37 8.35 1d00B1 LEU 343 HA 0.05 0.07 0.60 -0.75 4.35 4.31 1d00B1 LEU 343 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 1d00B1 LEU 343 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 1d00B1 LEU 343 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 1d00B1 LEU 343 HD13 0.03 -0.05 -0.11 -0.04 0.93 0.76 1d00B1 LEU 343 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1d00B1 GLU 344 H 0.04 0.56 -0.05 -0.55 8.60 8.60 1d00B1 GLU 344 HA 0.05 0.00 0.48 -0.75 4.29 4.07 1d00B1 MET 345 H 0.06 0.41 -0.18 -0.55 8.47 8.21 1d00B1 MET 345 HA 0.11 0.03 0.49 -0.75 4.52 4.39 1d00B1 MET 345 HB2 0.05 0.07 0.19 -0.04 2.15 2.43 1d00B1 MET 345 HB3 0.07 -0.05 0.06 -0.04 2.03 2.06 1d00B1 MET 345 HG2 0.07 -0.07 0.06 -0.04 2.63 2.65 1d00B1 MET 345 HG3 0.05 0.25 0.18 -0.04 2.56 3.00 1d00B1 MET 345 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 1d00B1 GLU 346 H 0.07 0.35 -0.27 -0.55 8.60 8.20 1d00B1 GLU 346 HA 0.07 0.00 0.39 -0.75 4.29 4.00 1d00B1 GLU 346 HB2 0.05 0.04 0.20 -0.04 2.09 2.34 1d00B1 GLU 346 HB3 0.06 0.06 0.21 -0.04 1.99 2.28 1d00B1 GLU 346 HG2 0.07 0.03 -0.09 -0.04 2.34 2.31 1d00B1 GLU 346 HG3 0.05 -0.05 0.11 -0.04 2.34 2.41 1d00B1 ALA 347 H 0.09 0.28 -0.36 -0.55 8.40 7.87 1d00B1 ALA 347 HA 0.13 0.07 0.76 -0.75 4.34 4.54 1d00B1 ALA 347 HB3 0.15 -0.03 0.14 -0.04 1.41 1.63 1d00B1 SER 348 H 0.12 0.28 -0.04 -0.55 8.46 8.27 1d00B1 SER 348 HA 0.13 0.14 0.54 -0.75 4.49 4.54 1d00B1 SER 348 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.89 1d00B1 SER 348 HB3 0.12 0.09 0.19 -0.04 3.93 4.28 1d00B1 THR 349 H 0.07 0.12 0.40 -0.55 8.28 8.32 1d00B1 THR 349 HA 0.14 0.20 0.84 -0.75 4.39 4.82 1d00B1 THR 349 HB 0.12 -0.15 0.20 -0.04 4.32 4.45 1d00B1 THR 349 HG23 0.13 0.07 -0.02 -0.04 1.22 1.36 1d00B1 TYR 350 H 0.25 0.18 0.09 -0.55 8.29 8.26 1d00B1 TYR 350 HA 0.21 0.23 0.77 -0.75 4.56 5.02 1d00B1 TYR 350 HB2 0.01 0.02 0.00 -0.04 3.06 3.05 1d00B1 TYR 350 HB3 -0.01 -0.18 -0.22 -0.04 2.98 2.53 1d00B1 TYR 350 HD2 -0.12 0.03 -0.24 -0.04 7.15 6.78 1d00B1 TYR 350 HE2 -0.49 0.10 -0.09 -0.04 6.85 6.33 1d00B1 ASP 351 H 0.18 0.06 0.01 -0.55 8.40 8.11 1d00B1 ASP 351 HA 0.14 0.32 0.83 -0.75 4.63 5.17 1d00B1 ASP 351 HB2 0.09 0.03 0.19 -0.04 2.71 2.97 1d00B1 ASP 351 HB3 0.11 0.01 -0.07 -0.04 2.70 2.71 1d00B1 GLY 352 H 0.25 0.48 0.14 -0.55 8.43 8.76 1d00B1 GLY 352 HA2 0.37 0.01 0.18 -0.51 4.01 4.06 1d00B1 GLY 352 HA3 0.19 0.21 0.52 -0.51 4.01 4.43 1d00B1 VAL 353 H 0.10 -0.01 -0.30 -0.55 8.24 7.48 1d00B1 VAL 353 HA 0.00 0.33 1.10 -0.75 4.13 4.81 1d00B1 VAL 353 HB 0.03 -0.07 0.06 -0.04 2.12 2.09 1d00B1 VAL 353 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1d00B1 VAL 353 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 1d00B1 PHE 354 H -0.10 0.72 0.33 -0.55 8.34 8.73 1d00B1 PHE 354 HA -0.26 0.21 0.96 -0.75 4.62 4.78 1d00B1 PHE 354 HB2 -1.81 -0.02 -0.27 -0.04 3.15 1.01 1d00B1 PHE 354 HB3 -0.82 -0.09 -0.01 -0.04 3.06 2.10 1d00B1 PHE 354 HD2 -0.18 -0.05 -0.12 -0.04 7.28 6.88 1d00B1 PHE 354 HE2 -0.21 0.05 -0.09 -0.04 7.38 7.08 1d00B1 PHE 354 HZ -0.17 -0.06 -0.00 -0.04 7.32 7.05 1d00B1 ILE 355 H -0.70 0.33 0.16 -0.55 8.25 7.49 1d00B1 ILE 355 HA -0.12 0.23 1.00 -0.75 4.18 4.53 1d00B1 ILE 355 HB -0.14 0.01 0.11 -0.04 1.89 1.83 1d00B1 ILE 355 HG12 -0.05 0.02 -0.01 -0.04 1.49 1.41 1d00B1 ILE 355 HG13 -0.09 -0.05 -0.35 -0.04 1.21 0.68 1d00B1 ILE 355 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.79 1d00B1 ILE 355 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.69 1d00B1 TRP 356 H 0.09 1.03 0.33 -0.55 7.97 8.88 1d00B1 TRP 356 HA -0.28 0.17 0.96 -0.75 4.62 4.72 1d00B1 TRP 356 HB2 0.26 0.02 -0.08 -0.04 3.23 3.38 1d00B1 TRP 356 HB3 0.07 -0.07 0.15 -0.04 3.23 3.34 1d00B1 TRP 356 HD1 0.07 0.04 0.04 -0.04 7.22 7.33 1d00B1 TRP 356 HE1 0.10 0.04 -0.02 -0.04 10.20 10.29 1d00B1 TRP 356 HE3 0.16 -0.03 -0.13 -0.04 7.59 7.55 1d00B1 TRP 356 HZ2 0.08 0.13 -0.36 -0.04 7.44 7.26 1d00B1 TRP 356 HZ3 0.10 -0.06 -0.25 -0.04 7.13 6.89 1d00B1 TRP 356 HH2 0.06 0.10 -0.27 -0.04 7.19 7.03 1d00B1 LYS 357 H 0.10 0.24 0.16 -0.55 8.42 8.37 1d00B1 LYS 357 HA -0.58 0.25 1.00 -0.75 4.32 4.23 1d00B1 LYS 357 HB2 -0.25 -0.00 0.03 -0.04 1.87 1.60 1d00B1 LYS 357 HB3 -0.11 0.00 0.17 -0.04 1.79 1.81 1d00B1 LYS 357 HG2 -0.39 -0.05 -0.34 -0.04 1.46 0.63 1d00B1 LYS 357 HG3 -1.26 0.03 -0.11 -0.04 1.46 0.09 1d00B1 LYS 357 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1d00B1 LYS 357 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.52 1d00B1 LYS 357 HE2 -0.14 -0.04 -0.10 -0.04 2.99 2.66 1d00B1 LYS 357 HE3 -0.14 0.03 -0.10 -0.04 2.99 2.74 1d00B1 ILE 358 H -0.49 0.74 0.34 -0.55 8.25 8.29 1d00B1 ILE 358 HA -0.31 0.18 0.99 -0.75 4.18 4.29 1d00B1 ILE 358 HB -0.33 -0.09 0.17 -0.04 1.89 1.60 1d00B1 ILE 358 HG12 -1.33 0.07 -0.15 -0.04 1.49 0.03 1d00B1 ILE 358 HG13 -1.28 0.00 -0.27 -0.04 1.21 -0.38 1d00B1 ILE 358 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 1d00B1 ILE 358 HD13 -1.07 -0.01 -0.12 -0.04 0.88 -0.36 1d00B1 SER 359 H -0.09 0.20 0.12 -0.55 8.46 8.14 1d00B1 SER 359 HA -0.07 0.20 0.86 -0.75 4.49 4.73 1d00B1 SER 359 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1d00B1 SER 359 HB3 -0.02 -0.05 0.17 -0.04 3.93 4.00 1d00B1 ASP 360 H 0.01 0.29 0.29 -0.55 8.40 8.44 1d00B1 ASP 360 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1d00B1 ASP 360 HB2 -0.00 0.03 -0.41 -0.04 2.71 2.29 1d00B1 ASP 360 HB3 -0.01 -0.04 0.27 -0.04 2.70 2.88 1d00B1 PHE 361 H 0.13 0.46 -0.23 -0.55 8.34 8.15 1d00B1 PHE 361 HA -0.08 0.11 0.16 -0.75 4.62 4.05 1d00B1 PHE 361 HB2 -0.09 0.14 -0.15 -0.04 3.15 3.01 1d00B1 PHE 361 HB3 -0.05 -0.12 -0.18 -0.04 3.06 2.67 1d00B1 PHE 361 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.02 1d00B1 PHE 361 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.26 1d00B1 PHE 361 HZ -0.02 0.06 -0.09 -0.04 7.32 7.23 1d00B1 ALA 362 H 0.08 0.08 -0.19 -0.55 8.40 7.83 1d00B1 ALA 362 HA -0.15 0.12 0.33 -0.75 4.34 3.89 1d00B1 ALA 362 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1d00B1 ARG 363 H -0.05 0.13 -0.23 -0.55 8.46 7.75 1d00B1 ARG 363 HA -0.06 0.07 0.46 -0.75 4.34 4.06 1d00B1 ARG 363 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.90 1d00B1 ARG 363 HB3 -0.04 0.12 0.18 -0.04 1.80 2.02 1d00B1 ARG 363 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.41 1d00B1 ARG 363 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 1d00B1 ARG 363 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1d00B1 ARG 363 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1d00B1 LYS 364 H -0.10 0.51 0.02 -0.55 8.42 8.30 1d00B1 LYS 364 HA -0.08 0.01 0.35 -0.75 4.32 3.85 1d00B1 LYS 364 HB2 -0.16 0.07 0.02 -0.04 1.87 1.76 1d00B1 LYS 364 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.63 1d00B1 LYS 364 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1d00B1 LYS 364 HG3 -0.05 0.02 0.11 -0.04 1.46 1.49 1d00B1 LYS 364 HD2 -0.04 0.11 -0.14 -0.04 1.69 1.58 1d00B1 LYS 364 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.51 1d00B1 LYS 364 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1d00B1 LYS 364 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1d00B1 ARG 365 H -0.35 0.56 -0.34 -0.55 8.46 7.77 1d00B1 ARG 365 HA -0.27 -0.01 0.37 -0.75 4.34 3.68 1d00B1 ARG 365 HB2 -0.99 0.25 0.09 -0.04 1.90 1.21 1d00B1 ARG 365 HB3 -0.35 0.08 0.04 -0.04 1.80 1.53 1d00B1 ARG 365 HG2 -0.36 -0.01 0.01 -0.04 1.67 1.28 1d00B1 ARG 365 HG3 -0.51 -0.04 -0.06 -0.04 1.67 1.03 1d00B1 ARG 365 HD2 -0.08 -0.00 -0.08 -0.04 3.22 3.01 1d00B1 ARG 365 HD3 -0.13 -0.02 -0.26 -0.04 3.22 2.76 1d00B1 GLN 366 H -0.15 0.39 -0.28 -0.55 8.47 7.88 1d00B1 GLN 366 HA -0.07 0.01 0.45 -0.75 4.36 4.00 1d00B1 GLN 366 HB2 -0.08 0.23 0.29 -0.04 2.15 2.56 1d00B1 GLN 366 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.97 1d00B1 GLN 366 HG2 -0.05 0.01 0.04 -0.04 2.40 2.36 1d00B1 GLN 366 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 1d00B1 GLN 366 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1d00B1 GLN 366 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 1d00B1 GLU 367 H -0.07 0.68 0.05 -0.55 8.60 8.71 1d00B1 GLU 367 HA -0.03 -0.01 0.37 -0.75 4.29 3.86 1d00B1 GLU 367 HB2 -0.05 0.15 0.07 -0.04 2.09 2.22 1d00B1 GLU 367 HB3 -0.03 -0.09 0.04 -0.04 1.99 1.87 1d00B1 GLU 367 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1d00B1 GLU 367 HG3 -0.05 0.23 -0.05 -0.04 2.34 2.44 1d00B1 ALA 368 H -0.07 0.34 -0.72 -0.55 8.40 7.40 1d00B1 ALA 368 HA -0.02 0.01 0.25 -0.75 4.34 3.82 1d00B1 ALA 368 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1d00B1 VAL 369 H -0.04 0.39 -0.00 -0.55 8.24 8.04 1d00B1 VAL 369 HA -0.00 0.05 0.43 -0.75 4.13 3.86 1d00B1 VAL 369 HB -0.03 0.04 0.20 -0.04 2.12 2.29 1d00B1 VAL 369 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 1d00B1 VAL 369 HG23 -0.03 0.09 0.06 -0.04 0.95 1.03 1d00B1 ALA 370 H -0.02 0.54 -0.13 -0.55 8.40 8.24 1d00B1 ALA 370 HA -0.01 0.09 0.46 -0.75 4.34 4.13 1d00B1 ALA 370 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.37 1d00B1 GLY 371 H -0.01 0.30 -0.88 -0.55 8.43 7.30 1d00B1 GLY 371 HA2 0.00 0.04 0.22 -0.51 4.01 3.77 1d00B1 GLY 371 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 1d00B1 ARG 372 H -0.02 0.36 -0.09 -0.55 8.46 8.16 1d00B1 ARG 372 HA -0.01 0.14 0.73 -0.75 4.34 4.44 1d00B1 ARG 372 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.90 1d00B1 ARG 372 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1d00B1 ARG 372 HG2 -0.01 0.08 -0.16 -0.04 1.67 1.54 1d00B1 ARG 372 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1d00B1 ARG 372 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1d00B1 ARG 372 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1d00B1 ILE 373 H -0.03 0.54 -0.12 -0.55 8.25 8.10 1d00B1 ILE 373 HA -0.04 0.18 0.72 -0.75 4.18 4.28 1d00B1 ILE 373 HB -0.04 -0.07 0.02 -0.04 1.89 1.76 1d00B1 ILE 373 HG12 -0.02 0.12 -0.09 -0.04 1.49 1.46 1d00B1 ILE 373 HG13 -0.02 -0.11 -0.52 -0.04 1.21 0.52 1d00B1 ILE 373 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 1d00B1 ILE 373 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 1d00B1 PRO 374 HA -0.02 0.04 0.52 -0.51 4.44 4.47 1d00B1 PRO 374 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 1d00B1 PRO 374 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 1d00B1 PRO 374 HG2 -0.13 -0.09 0.07 -0.04 2.03 1.85 1d00B1 PRO 374 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 1d00B1 PRO 374 HD2 -0.05 0.20 -0.05 -0.04 3.68 3.74 1d00B1 PRO 374 HD3 -0.02 0.18 -0.27 -0.04 3.65 3.49 1d00B1 ALA 375 H -0.26 0.15 -0.08 -0.55 8.40 7.67 1d00B1 ALA 375 HA -0.44 0.36 1.12 -0.75 4.34 4.62 1d00B1 ALA 375 HB3 -1.06 -0.03 -0.15 -0.04 1.41 0.14 1d00B1 ILE 376 H -0.16 0.51 0.30 -0.55 8.25 8.35 1d00B1 ILE 376 HA -0.04 0.14 0.83 -0.75 4.18 4.36 1d00B1 ILE 376 HB 0.19 -0.07 0.04 -0.04 1.89 2.01 1d00B1 ILE 376 HG12 -0.01 0.11 -0.22 -0.04 1.49 1.33 1d00B1 ILE 376 HG13 -0.04 -0.03 -0.43 -0.04 1.21 0.66 1d00B1 ILE 376 HG23 0.26 0.05 -0.05 -0.04 0.93 1.15 1d00B1 ILE 376 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1d00B1 PHE 377 H 0.18 0.15 0.15 -0.55 8.34 8.26 1d00B1 PHE 377 HA -0.04 0.21 0.94 -0.75 4.62 4.97 1d00B1 PHE 377 HB2 -0.05 -0.05 0.05 -0.04 3.15 3.07 1d00B1 PHE 377 HB3 -0.14 0.17 0.02 -0.04 3.06 3.07 1d00B1 PHE 377 HD2 -0.09 0.04 -0.09 -0.04 7.28 7.10 1d00B1 PHE 377 HE2 -0.09 -0.00 -0.13 -0.04 7.38 7.11 1d00B1 PHE 377 HZ -0.09 -0.01 -0.12 -0.04 7.32 7.06 1d00B1 SER 378 H -0.33 0.42 0.34 -0.55 8.46 8.34 1d00B1 SER 378 HA -0.59 0.14 0.73 -0.75 4.49 4.00 1d00B1 SER 378 HB2 -1.82 0.03 0.13 -0.04 3.95 2.25 1d00B1 SER 378 HB3 -3.04 -0.07 0.02 -0.04 3.93 0.80 1d00B1 PRO 379 HA -0.11 0.04 0.52 -0.51 4.44 4.39 1d00B1 PRO 379 HB2 0.11 0.11 -0.01 -0.04 2.28 2.46 1d00B1 PRO 379 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 1d00B1 PRO 379 HG2 0.21 0.06 0.10 -0.04 2.03 2.36 1d00B1 PRO 379 HG3 0.10 0.02 0.06 -0.04 2.03 2.17 1d00B1 PRO 379 HD2 0.16 0.11 0.17 -0.04 3.68 4.07 1d00B1 PRO 379 HD3 -0.19 0.08 0.23 -0.04 3.65 3.72 1d00B1 ALA 380 H -0.15 0.06 0.18 -0.55 8.40 7.95 1d00B1 ALA 380 HA -0.42 0.30 0.87 -0.75 4.34 4.33 1d00B1 ALA 380 HB3 -0.32 -0.02 0.08 -0.04 1.41 1.10 1d00B1 PHE 381 H -0.75 0.70 0.46 -0.55 8.34 8.19 1d00B1 PHE 381 HA -0.22 0.07 0.76 -0.75 4.62 4.48 1d00B1 PHE 381 HB2 -0.06 -0.07 0.15 -0.04 3.15 3.13 1d00B1 PHE 381 HB3 -0.35 0.12 -0.15 -0.04 3.06 2.64 1d00B1 PHE 381 HD2 -0.57 0.06 -0.27 -0.04 7.28 6.46 1d00B1 PHE 381 HE2 -0.13 -0.03 -0.29 -0.04 7.38 6.89 1d00B1 PHE 381 HZ 0.16 -0.03 -0.24 -0.04 7.32 7.16 1d00B1 TYR 382 H 0.20 0.57 0.33 -0.55 8.29 8.85 1d00B1 TYR 382 HA -0.09 0.37 1.11 -0.75 4.56 5.20 1d00B1 TYR 382 HB2 -0.07 -0.03 0.01 -0.04 3.06 2.93 1d00B1 TYR 382 HB3 0.06 -0.07 0.05 -0.04 2.98 2.97 1d00B1 TYR 382 HD2 -0.29 0.08 -0.20 -0.04 7.15 6.70 1d00B1 TYR 382 HE2 -0.09 0.00 -0.09 -0.04 6.85 6.63 1d00B1 THR 383 H 0.27 0.30 0.19 -0.55 8.28 8.49 1d00B1 THR 383 HA 0.24 0.06 0.49 -0.75 4.39 4.42 1d00B1 THR 383 HB 0.21 0.05 0.02 -0.04 4.32 4.56 1d00B1 THR 383 HG23 0.31 0.03 -0.05 -0.04 1.22 1.47 1d00B1 SER 384 H 0.25 0.19 0.01 -0.55 8.46 8.36 1d00B1 SER 384 HA 0.15 0.47 0.52 -0.75 4.49 4.89 1d00B1 SER 384 HB2 0.08 -0.02 0.14 -0.04 3.95 4.12 1d00B1 SER 384 HB3 0.11 0.17 -0.11 -0.04 3.93 4.06 1d00B1 ARG 385 H -0.01 0.21 0.16 -0.55 8.46 8.27 1d00B1 ARG 385 HA -0.44 0.07 0.35 -0.75 4.34 3.57 1d00B1 ARG 385 HB2 -0.26 0.01 0.17 -0.04 1.90 1.77 1d00B1 ARG 385 HB3 -0.34 -0.02 0.07 -0.04 1.80 1.48 1d00B1 ARG 385 HG2 -0.50 -0.00 0.01 -0.04 1.67 1.13 1d00B1 ARG 385 HG3 -1.21 0.03 -0.08 -0.04 1.67 0.38 1d00B1 ARG 385 HD2 -1.24 0.01 0.09 -0.04 3.22 2.04 1d00B1 ARG 385 HD3 -0.61 -0.01 0.04 -0.04 3.22 2.59 1d00B1 TYR 386 H 0.05 0.02 -0.39 -0.55 8.29 7.42 1d00B1 TYR 386 HA -0.01 0.26 0.93 -0.75 4.56 4.99 1d00B1 TYR 386 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.04 1d00B1 TYR 386 HB3 -0.02 0.02 0.16 -0.04 2.98 3.10 1d00B1 TYR 386 HD2 -0.03 0.00 -0.04 -0.04 7.15 7.04 1d00B1 TYR 386 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.72 1d00B1 GLY 387 H 0.15 0.57 -0.21 -0.55 8.43 8.39 1d00B1 GLY 387 HA2 -0.05 0.21 0.57 -0.51 4.01 4.23 1d00B1 GLY 387 HA3 0.11 -0.14 0.34 -0.51 4.01 3.81 1d00B1 TYR 388 H 0.20 0.06 0.15 -0.55 8.29 8.14 1d00B1 TYR 388 HA 0.13 0.11 0.56 -0.75 4.56 4.60 1d00B1 TYR 388 HB2 0.17 -0.08 0.06 -0.04 3.06 3.17 1d00B1 TYR 388 HB3 0.08 0.14 0.05 -0.04 2.98 3.21 1d00B1 TYR 388 HD2 -0.06 -0.02 0.05 -0.04 7.15 7.08 1d00B1 TYR 388 HE2 -0.94 0.08 -0.03 -0.04 6.85 5.92 1d00B1 LYS 389 H 0.14 0.19 0.23 -0.55 8.42 8.43 1d00B1 LYS 389 HA -0.69 0.21 0.82 -0.75 4.32 3.91 1d00B1 LYS 389 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 1d00B1 LYS 389 HB3 -0.10 0.06 -0.14 -0.04 1.79 1.57 1d00B1 LYS 389 HG2 -0.46 -0.01 -0.14 -0.04 1.46 0.81 1d00B1 LYS 389 HG3 -1.03 0.01 0.00 -0.04 1.46 0.41 1d00B1 LYS 389 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 1d00B1 LYS 389 HD3 -0.11 0.15 -0.15 -0.04 1.68 1.53 1d00B1 LYS 389 HE2 -0.22 -0.03 -0.06 -0.04 2.99 2.64 1d00B1 LYS 389 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1d00B1 MET 390 H -0.82 0.58 0.42 -0.55 8.47 8.10 1d00B1 MET 390 HA -0.58 0.17 0.98 -0.75 4.52 4.33 1d00B1 MET 390 HB2 -1.24 -0.04 -0.10 -0.04 2.15 0.73 1d00B1 MET 390 HB3 -0.87 0.04 0.09 -0.04 2.03 1.25 1d00B1 MET 390 HG2 -0.37 0.04 -0.18 -0.04 2.63 2.07 1d00B1 MET 390 HG3 -0.28 -0.17 -1.08 -0.04 2.56 1.00 1d00B1 MET 390 HE3 -0.19 0.01 -0.27 -0.04 2.10 1.60 1d00B1 CYS 391 H -0.62 0.56 0.38 -0.55 8.50 8.27 1d00B1 CYS 391 HA -0.41 0.19 0.51 -0.75 4.58 4.12 1d00B1 CYS 391 HB2 -0.33 0.15 0.01 -0.04 2.97 2.76 1d00B1 CYS 391 HB3 -0.39 -0.00 -0.23 -0.04 2.97 2.31 1d00B1 LEU 392 H -0.32 0.22 0.21 -0.55 8.37 7.93 1d00B1 LEU 392 HA 0.02 0.22 1.03 -0.75 4.35 4.86 1d00B1 LEU 392 HB2 -0.22 -0.04 -0.03 -0.04 1.64 1.31 1d00B1 LEU 392 HB3 0.18 0.06 0.02 -0.04 1.64 1.85 1d00B1 LEU 392 HG 0.11 -0.03 -0.27 -0.04 1.64 1.41 1d00B1 LEU 392 HD13 0.33 -0.01 -0.19 -0.04 0.93 1.02 1d00B1 LEU 392 HD23 0.32 0.05 -0.16 -0.04 0.89 1.06 1d00B1 ARG 393 H 0.17 0.59 0.21 -0.55 8.46 8.89 1d00B1 ARG 393 HA -0.01 0.37 0.96 -0.75 4.34 4.91 1d00B1 ARG 393 HB2 -0.07 -0.01 -0.23 -0.04 1.90 1.55 1d00B1 ARG 393 HB3 0.08 -0.09 -0.07 -0.04 1.80 1.68 1d00B1 ARG 393 HG2 -0.37 -0.00 -0.25 -0.04 1.67 1.01 1d00B1 ARG 393 HG3 -1.06 0.04 -0.28 -0.04 1.67 0.32 1d00B1 ARG 393 HD2 -0.50 0.01 -0.17 -0.04 3.22 2.52 1d00B1 ARG 393 HD3 -0.26 -0.04 -0.18 -0.04 3.22 2.70 1d00B1 ILE 394 H 0.23 0.68 0.30 -0.55 8.25 8.91 1d00B1 ILE 394 HA 0.36 0.30 1.15 -0.75 4.18 5.24 1d00B1 ILE 394 HB 0.41 -0.03 -0.14 -0.04 1.89 2.08 1d00B1 ILE 394 HG12 0.16 -0.04 -0.38 -0.04 1.49 1.19 1d00B1 ILE 394 HG13 0.19 0.06 -0.19 -0.04 1.21 1.24 1d00B1 ILE 394 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 1d00B1 ILE 394 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1d00B1 TYR 395 H 0.44 0.69 0.24 -0.55 8.29 9.11 1d00B1 TYR 395 HA 0.05 0.48 1.05 -0.75 4.56 5.38 1d00B1 TYR 395 HB2 0.17 -0.16 0.15 -0.04 3.06 3.17 1d00B1 TYR 395 HB3 0.08 0.12 -0.08 -0.04 2.98 3.06 1d00B1 TYR 395 HD2 0.15 0.09 -0.26 -0.04 7.15 7.09 1d00B1 TYR 395 HE2 -0.16 0.00 -0.19 -0.04 6.85 6.46 1d00B1 LEU 396 H 0.05 0.34 0.05 -0.55 8.37 8.26 1d00B1 LEU 396 HA 0.10 -0.01 0.31 -0.75 4.35 4.00 1d00B1 LEU 396 HB2 -0.06 0.12 0.04 -0.04 1.64 1.71 1d00B1 LEU 396 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.55 1d00B1 LEU 396 HG -0.02 0.04 -0.08 -0.04 1.64 1.55 1d00B1 LEU 396 HD13 -0.20 0.05 -0.31 -0.04 0.93 0.42 1d00B1 LEU 396 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1d00B1 ASN 397 H 0.11 0.12 -0.40 -0.55 8.53 7.81 1d00B1 ASN 397 HA 0.05 0.21 0.84 -0.75 4.76 5.11 1d00B1 ASN 397 HB2 0.01 -0.01 -0.20 -0.04 2.88 2.63 1d00B1 ASN 397 HB3 0.05 0.08 -0.08 -0.04 2.79 2.80 1d00B1 ASN 397 HD21 0.02 0.00 0.12 -0.04 7.03 7.13 1d00B1 ASN 397 HD22 0.03 0.09 0.06 -0.04 7.74 7.89 1d00B1 GLY 398 H 0.16 0.35 -0.02 -0.55 8.43 8.37 1d00B1 GLY 398 HA2 0.12 -0.06 0.35 -0.51 4.01 3.91 1d00B1 GLY 398 HA3 0.10 0.17 0.30 -0.51 4.01 4.06 1d00B1 ASP 399 H 0.01 0.25 0.06 -0.55 8.40 8.16 1d00B1 ASP 399 HA -0.07 0.23 0.79 -0.75 4.63 4.82 1d00B1 ASP 399 HB2 -1.28 0.08 -0.15 -0.04 2.71 1.32 1d00B1 ASP 399 HB3 -0.19 -0.06 -0.04 -0.04 2.70 2.37 1d00B1 GLY 400 H -0.04 0.20 0.11 -0.55 8.43 8.15 1d00B1 GLY 400 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 1d00B1 GLY 400 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 1d00B1 THR 401 H -0.00 0.11 0.19 -0.55 8.28 8.03 1d00B1 THR 401 HA -0.00 0.08 0.32 -0.75 4.39 4.03 1d00B1 THR 401 HB -0.03 0.05 0.07 -0.04 4.32 4.36 1d00B1 THR 401 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.25 1d00B1 GLY 402 H -0.00 0.46 -0.47 -0.55 8.43 7.87 1d00B1 GLY 402 HA2 0.06 0.15 0.68 -0.51 4.01 4.39 1d00B1 GLY 402 HA3 0.02 0.13 0.22 -0.51 4.01 3.87 1d00B1 ARG 403 H 0.03 0.65 -0.44 -0.55 8.46 8.15 1d00B1 ARG 403 HA 0.06 0.05 0.16 -0.75 4.34 3.86 1d00B1 GLY 404 H 0.06 0.87 0.41 -0.55 8.43 9.22 1d00B1 GLY 404 HA2 0.03 0.03 0.42 -0.51 4.01 3.98 1d00B1 GLY 404 HA3 0.03 0.04 0.49 -0.51 4.01 4.07 1d00B1 THR 405 H 0.09 0.44 -0.36 -0.55 8.28 7.89 1d00B1 THR 405 HA -0.03 0.19 1.05 -0.75 4.39 4.85 1d00B1 THR 405 HB -0.03 -0.12 0.06 -0.04 4.32 4.19 1d00B1 THR 405 HG23 0.04 0.03 -0.22 -0.04 1.22 1.03 1d00B1 HIS 406 H 0.16 0.58 0.18 -0.55 8.41 8.78 1d00B1 HIS 406 HA 0.02 0.11 1.11 -0.75 4.63 5.12 1d00B1 HIS 406 HB2 0.02 0.04 0.05 -0.04 3.26 3.33 1d00B1 HIS 406 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.03 1d00B1 HIS 406 HD2 -0.02 -0.06 -0.59 -0.04 6.97 6.26 1d00B1 HIS 406 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.64 1d00B1 LEU 407 H 0.13 0.89 0.25 -0.55 8.37 9.10 1d00B1 LEU 407 HA 0.15 0.17 0.58 -0.75 4.35 4.49 1d00B1 LEU 407 HB2 0.11 0.08 -0.02 -0.04 1.64 1.77 1d00B1 LEU 407 HB3 0.16 -0.10 0.12 -0.04 1.64 1.79 1d00B1 LEU 407 HG 0.17 0.03 -0.12 -0.04 1.64 1.67 1d00B1 LEU 407 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.90 1d00B1 LEU 407 HD23 0.27 -0.01 -0.43 -0.04 0.89 0.68 1d00B1 SER 408 H 0.19 0.46 0.22 -0.55 8.46 8.78 1d00B1 SER 408 HA 0.00 0.18 0.91 -0.75 4.49 4.83 1d00B1 SER 408 HB2 0.15 -0.05 0.12 -0.04 3.95 4.13 1d00B1 SER 408 HB3 -0.12 -0.03 -0.05 -0.04 3.93 3.70 1d00B1 LEU 409 H -0.23 0.45 0.19 -0.55 8.37 8.23 1d00B1 LEU 409 HA 0.08 0.25 1.03 -0.75 4.35 4.95 1d00B1 LEU 409 HB2 -0.30 -0.01 -0.17 -0.04 1.64 1.11 1d00B1 LEU 409 HB3 -0.67 -0.04 0.00 -0.04 1.64 0.89 1d00B1 LEU 409 HG 0.06 -0.00 -0.15 -0.04 1.64 1.51 1d00B1 LEU 409 HD13 -0.43 -0.01 -0.18 -0.04 0.93 0.28 1d00B1 LEU 409 HD23 0.10 -0.02 -0.19 -0.04 0.89 0.74 1d00B1 PHE 410 H 0.32 0.74 0.27 -0.55 8.34 9.12 1d00B1 PHE 410 HA 0.14 0.09 0.88 -0.75 4.62 4.98 1d00B1 PHE 410 HB2 0.09 0.03 -0.13 -0.04 3.15 3.11 1d00B1 PHE 410 HB3 0.07 -0.02 -0.26 -0.04 3.06 2.80 1d00B1 PHE 410 HD2 0.09 0.04 -0.35 -0.04 7.28 7.03 1d00B1 PHE 410 HE2 -0.24 0.01 -0.27 -0.04 7.38 6.84 1d00B1 PHE 410 HZ -0.23 -0.04 -0.22 -0.04 7.32 6.79 1d00B1 PHE 411 H 0.46 0.72 0.26 -0.55 8.34 9.22 1d00B1 PHE 411 HA 0.12 0.14 0.79 -0.75 4.62 4.93 1d00B1 PHE 411 HB2 0.35 -0.05 0.05 -0.04 3.15 3.45 1d00B1 PHE 411 HB3 0.38 0.11 0.18 -0.04 3.06 3.69 1d00B1 PHE 411 HD2 0.16 -0.02 -0.11 -0.04 7.28 7.27 1d00B1 PHE 411 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.88 1d00B1 PHE 411 HZ -0.45 -0.01 -0.12 -0.04 7.32 6.70 1d00B1 VAL 412 H -0.79 0.57 0.30 -0.55 8.24 7.77 1d00B1 VAL 412 HA -0.33 0.19 0.99 -0.75 4.13 4.22 1d00B1 VAL 412 HB -0.27 -0.04 -0.13 -0.04 2.12 1.63 1d00B1 VAL 412 HG13 -0.19 0.03 -0.34 -0.04 0.97 0.44 1d00B1 VAL 412 HG23 0.05 -0.02 -0.41 -0.04 0.95 0.52 1d00B1 VAL 413 H -0.39 0.25 0.11 -0.55 8.24 7.66 1d00B1 VAL 413 HA -0.47 0.14 0.82 -0.75 4.13 3.86 1d00B1 VAL 413 HB -0.16 0.06 0.22 -0.04 2.12 2.20 1d00B1 VAL 413 HG13 0.19 0.02 -0.04 -0.04 0.97 1.10 1d00B1 VAL 413 HG23 -0.25 -0.03 0.03 -0.04 0.95 0.66 1d00B1 MET 414 H -0.25 0.54 0.30 -0.55 8.47 8.52 1d00B1 MET 414 HA -0.17 0.14 0.97 -0.75 4.52 4.70 1d00B1 MET 414 HB2 -0.25 -0.07 -0.21 -0.04 2.15 1.58 1d00B1 MET 414 HB3 -0.19 0.12 0.06 -0.04 2.03 1.97 1d00B1 MET 414 HG2 -0.28 -0.01 -0.16 -0.04 2.63 2.15 1d00B1 MET 414 HG3 -0.35 -0.04 -0.29 -0.04 2.56 1.84 1d00B1 MET 414 HE3 -0.44 0.02 -0.30 -0.04 2.10 1.34 1d00B1 LYS 415 H -0.11 0.57 0.21 -0.55 8.42 8.55 1d00B1 LYS 415 HA -0.02 0.01 0.55 -0.75 4.32 4.10 1d00B1 LYS 415 HB2 -0.09 0.20 -0.07 -0.04 1.87 1.87 1d00B1 LYS 415 HB3 -0.06 -0.09 0.10 -0.04 1.79 1.69 1d00B1 LYS 415 HG2 -0.01 0.05 -0.27 -0.04 1.46 1.19 1d00B1 LYS 415 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 1d00B1 LYS 415 HD2 -0.05 -0.09 -0.18 -0.04 1.69 1.33 1d00B1 LYS 415 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.44 1d00B1 LYS 415 HE2 -0.09 0.19 -0.31 -0.04 2.99 2.74 1d00B1 LYS 415 HE3 -0.08 0.07 -0.66 -0.04 2.99 2.27 1d00B1 GLY 416 H 0.14 0.08 0.25 -0.55 8.43 8.35 1d00B1 GLY 416 HA2 0.10 0.21 0.69 -0.51 4.01 4.50 1d00B1 GLY 416 HA3 0.17 -0.00 0.37 -0.51 4.01 4.04 1d00B1 PRO 417 HA 0.07 0.13 0.52 -0.51 4.44 4.65 1d00B1 PRO 417 HB2 0.11 0.04 -0.01 -0.04 2.28 2.39 1d00B1 PRO 417 HB3 0.08 0.02 0.11 -0.04 2.02 2.18 1d00B1 PRO 417 HG2 0.13 0.08 0.06 -0.04 2.03 2.25 1d00B1 PRO 417 HG3 0.12 0.06 0.05 -0.04 2.03 2.21 1d00B1 PRO 417 HD2 0.19 0.15 0.15 -0.04 3.68 4.13 1d00B1 PRO 417 HD3 0.25 0.13 0.22 -0.04 3.65 4.21 1d00B1 ASN 418 H 0.13 0.12 -0.27 -0.55 8.53 7.97 1d00B1 ASN 418 HA 0.07 0.21 0.89 -0.75 4.76 5.17 1d00B1 ASN 418 HB2 0.09 0.17 -0.02 -0.04 2.88 3.09 1d00B1 ASN 418 HB3 0.04 -0.03 0.16 -0.04 2.79 2.92 1d00B1 ASN 418 HD21 0.07 -0.01 -0.09 -0.04 7.03 6.96 1d00B1 ASN 418 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 1d00B1 ASP 419 H 0.15 0.29 -0.24 -0.55 8.40 8.05 1d00B1 ASP 419 HA 0.38 0.07 0.24 -0.75 4.63 4.57 1d00B1 ASP 419 HB2 0.12 0.07 0.03 -0.04 2.71 2.89 1d00B1 ASP 419 HB3 0.32 0.05 0.05 -0.04 2.70 3.07 1d00B1 ALA 420 H 0.11 0.07 -0.44 -0.55 8.40 7.59 1d00B1 ALA 420 HA 0.15 0.11 0.45 -0.75 4.34 4.29 1d00B1 ALA 420 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1d00B1 LEU 421 H 0.08 0.44 -0.21 -0.55 8.37 8.13 1d00B1 LEU 421 HA 0.03 0.11 0.64 -0.75 4.35 4.38 1d00B1 LEU 421 HB2 -0.00 0.14 0.07 -0.04 1.64 1.80 1d00B1 LEU 421 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 1d00B1 LEU 421 HG 0.01 -0.08 0.00 -0.04 1.64 1.53 1d00B1 LEU 421 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1d00B1 LEU 421 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 1d00B1 LEU 422 H 0.12 0.31 -0.42 -0.55 8.37 7.83 1d00B1 LEU 422 HA -0.19 0.15 0.90 -0.75 4.35 4.46 1d00B1 LEU 422 HB2 -0.26 0.06 -0.03 -0.04 1.64 1.38 1d00B1 LEU 422 HB3 -0.87 0.03 -0.03 -0.04 1.64 0.73 1d00B1 LEU 422 HG -0.73 -0.07 -0.09 -0.04 1.64 0.71 1d00B1 LEU 422 HD13 -0.10 0.16 -0.32 -0.04 0.93 0.63 1d00B1 LEU 422 HD23 -0.47 -0.01 -0.31 -0.04 0.89 0.05 1d00B1 ARG 423 H -0.21 0.09 0.11 -0.55 8.46 7.89 1d00B1 ARG 423 HA 0.00 0.11 0.63 -0.75 4.34 4.33 1d00B1 TRP 424 H 0.23 0.21 0.19 -0.55 7.97 8.06 1d00B1 TRP 424 HA 0.18 0.14 0.68 -0.75 4.62 4.87 1d00B1 TRP 424 HB2 0.09 0.00 0.05 -0.04 3.23 3.34 1d00B1 TRP 424 HB3 0.13 -0.09 0.08 -0.04 3.23 3.30 1d00B1 TRP 424 HD1 0.08 0.10 -0.08 -0.04 7.22 7.28 1d00B1 TRP 424 HE1 0.07 0.50 0.10 -0.04 10.20 10.82 1d00B1 TRP 424 HE3 0.23 -0.01 -0.08 -0.04 7.59 7.69 1d00B1 TRP 424 HZ2 0.14 -0.11 0.04 -0.04 7.44 7.46 1d00B1 TRP 424 HZ3 0.21 0.04 -0.14 -0.04 7.13 7.20 1d00B1 TRP 424 HH2 0.25 0.02 0.03 -0.04 7.19 7.44 1d00B1 PRO 425 HA 0.66 0.02 0.44 -0.51 4.44 5.06 1d00B1 PRO 425 HB2 0.30 0.11 -0.08 -0.04 2.28 2.57 1d00B1 PRO 425 HB3 0.27 -0.05 0.02 -0.04 2.02 2.21 1d00B1 PRO 425 HG2 0.11 -0.02 -0.05 -0.04 2.03 2.04 1d00B1 PRO 425 HG3 0.13 0.09 0.08 -0.04 2.03 2.29 1d00B1 PRO 425 HD2 0.13 0.10 0.45 -0.04 3.68 4.32 1d00B1 PRO 425 HD3 0.18 0.04 0.15 -0.04 3.65 3.98 1d00B1 PHE 426 H 0.68 0.63 0.25 -0.55 8.34 9.35 1d00B1 PHE 426 HA -0.31 0.03 0.42 -0.75 4.62 4.00 1d00B1 PHE 426 HB2 0.21 0.06 0.14 -0.04 3.15 3.51 1d00B1 PHE 426 HB3 0.44 -0.02 0.16 -0.04 3.06 3.60 1d00B1 PHE 426 HD2 -0.57 0.01 -0.08 -0.04 7.28 6.60 1d00B1 PHE 426 HE2 -0.31 0.05 -0.04 -0.04 7.38 7.04 1d00B1 PHE 426 HZ -0.07 0.02 -0.07 -0.04 7.32 7.16 1d00B1 ASN 427 H -0.77 0.09 0.14 -0.55 8.53 7.45 1d00B1 ASN 427 HA -0.27 0.14 0.75 -0.75 4.76 4.63 1d00B1 ASN 427 HB2 -0.11 0.16 -0.30 -0.04 2.88 2.58 1d00B1 ASN 427 HB3 -0.19 0.00 0.03 -0.04 2.79 2.60 1d00B1 ASN 427 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.89 1d00B1 ASN 427 HD22 -0.10 0.02 0.02 -0.04 7.74 7.65 1d00B1 GLN 428 H -1.34 0.09 0.02 -0.55 8.47 6.69 1d00B1 GLN 428 HA -0.28 0.16 0.85 -0.75 4.36 4.33 1d00B1 GLN 428 HB2 -0.40 -0.06 0.03 -0.04 2.15 1.68 1d00B1 GLN 428 HB3 -0.20 0.34 0.12 -0.04 2.02 2.24 1d00B1 GLN 428 HG2 -1.17 -0.19 0.02 -0.04 2.40 1.02 1d00B1 GLN 428 HG3 -0.33 -0.00 -0.01 -0.04 2.39 2.00 1d00B1 GLN 428 HE21 -0.10 0.28 -0.21 -0.04 6.97 6.89 1d00B1 GLN 428 HE22 -0.13 0.44 0.05 -0.04 7.69 8.01 1d00B1 LYS 429 H -0.14 0.08 0.22 -0.55 8.42 8.03 1d00B1 LYS 429 HA -0.13 0.15 0.61 -0.75 4.32 4.20 1d00B1 LYS 429 HB2 -0.08 0.01 0.14 -0.04 1.87 1.89 1d00B1 LYS 429 HB3 -0.09 -0.12 0.17 -0.04 1.79 1.71 1d00B1 LYS 429 HG2 -0.14 0.01 -0.29 -0.04 1.46 1.00 1d00B1 LYS 429 HG3 -0.11 0.08 -0.05 -0.04 1.46 1.34 1d00B1 LYS 429 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.55 1d00B1 LYS 429 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.48 1d00B1 LYS 429 HE2 -0.07 0.01 -0.14 -0.04 2.99 2.75 1d00B1 LYS 429 HE3 -0.05 -0.00 -0.12 -0.04 2.99 2.77 1d00B1 VAL 430 H -0.45 0.64 0.43 -0.55 8.24 8.32 1d00B1 VAL 430 HA -0.28 0.25 1.15 -0.75 4.13 4.50 1d00B1 VAL 430 HB -1.65 -0.07 0.10 -0.04 2.12 0.46 1d00B1 VAL 430 HG13 -0.39 -0.02 -0.17 -0.04 0.97 0.35 1d00B1 VAL 430 HG23 -0.61 0.05 -0.12 -0.04 0.95 0.23 1d00B1 THR 431 H -0.15 0.68 0.37 -0.55 8.28 8.63 1d00B1 THR 431 HA -0.13 0.18 1.19 -0.75 4.39 4.88 1d00B1 THR 431 HB -0.04 -0.02 0.19 -0.04 4.32 4.42 1d00B1 THR 431 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1d00B1 LEU 432 H 0.02 0.65 0.35 -0.55 8.37 8.84 1d00B1 LEU 432 HA 0.04 0.26 1.09 -0.75 4.35 5.00 1d00B1 LEU 432 HB2 -0.08 -0.04 0.03 -0.04 1.64 1.51 1d00B1 LEU 432 HB3 -0.26 0.01 -0.05 -0.04 1.64 1.30 1d00B1 LEU 432 HG -0.09 -0.06 -0.36 -0.04 1.64 1.09 1d00B1 LEU 432 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 1d00B1 LEU 432 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 1d00B1 MET 433 H 0.14 0.61 0.40 -0.55 8.47 9.07 1d00B1 MET 433 HA 0.37 0.32 1.17 -0.75 4.52 5.62 1d00B1 MET 433 HB2 0.08 -0.07 0.05 -0.04 2.15 2.17 1d00B1 MET 433 HB3 0.09 -0.00 -0.07 -0.04 2.03 2.01 1d00B1 MET 433 HG2 0.10 0.06 -0.10 -0.04 2.63 2.65 1d00B1 MET 433 HG3 0.08 -0.06 -0.50 -0.04 2.56 2.04 1d00B1 MET 433 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.94 1d00B1 LEU 434 H 0.22 0.66 0.32 -0.55 8.37 9.03 1d00B1 LEU 434 HA 0.21 0.18 0.91 -0.75 4.35 4.90 1d00B1 LEU 434 HB2 0.28 0.02 0.01 -0.04 1.64 1.91 1d00B1 LEU 434 HB3 0.00 -0.07 0.25 -0.04 1.64 1.78 1d00B1 LEU 434 HG 0.18 -0.03 -0.15 -0.04 1.64 1.60 1d00B1 LEU 434 HD13 0.08 0.03 -0.01 -0.04 0.93 0.99 1d00B1 LEU 434 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.54 1d00B1 LEU 435 H 0.17 0.61 0.24 -0.55 8.37 8.84 1d00B1 LEU 435 HA 0.18 0.00 0.69 -0.75 4.35 4.47 1d00B1 LEU 435 HB2 0.10 0.02 0.13 -0.04 1.64 1.85 1d00B1 LEU 435 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.48 1d00B1 LEU 435 HG 0.04 0.04 -0.13 -0.04 1.64 1.55 1d00B1 LEU 435 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 1d00B1 LEU 435 HD23 -0.28 -0.00 -0.13 -0.04 0.89 0.44 1d00B1 ASP 436 H 0.80 0.12 0.15 -0.55 8.40 8.92 1d00B1 ASP 436 HA -0.33 0.12 0.52 -0.75 4.63 4.18 1d00B1 ASP 436 HB2 -0.40 0.37 0.00 -0.04 2.71 2.64 1d00B1 ASP 436 HB3 -0.28 -0.06 -0.01 -0.04 2.70 2.30 1d00B1 GLN 437 H -0.08 0.53 0.30 -0.55 8.47 8.68 1d00B1 GLN 437 HA -0.04 0.09 0.39 -0.75 4.36 4.04 1d00B1 GLN 437 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 1d00B1 GLN 437 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1d00B1 GLN 437 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 1d00B1 GLN 437 HG3 0.06 0.19 0.19 -0.04 2.39 2.79 1d00B1 GLN 437 HE21 0.13 0.04 0.08 -0.04 6.97 7.18 1d00B1 GLN 437 HE22 0.10 0.32 0.12 -0.04 7.69 8.18 1d00B1 ASN 438 H -0.14 -0.01 -0.37 -0.55 8.53 7.46 1d00B1 ASN 438 HA -0.07 0.23 0.70 -0.75 4.76 4.86 1d00B1 ASN 438 HB2 -0.14 -0.13 0.00 -0.04 2.88 2.57 1d00B1 ASN 438 HB3 -0.09 0.05 0.06 -0.04 2.79 2.77 1d00B1 ASN 438 HD21 -0.07 0.05 -0.04 -0.04 7.03 6.94 1d00B1 ASN 438 HD22 -0.11 -0.08 -0.01 -0.04 7.74 7.50 1d00B1 ASN 439 H -0.07 0.52 -0.46 -0.55 8.53 7.97 1d00B1 ASN 439 HA -0.11 0.00 0.25 -0.75 4.76 4.14 1d00B1 ASN 439 HB2 0.02 0.04 -0.16 -0.04 2.88 2.75 1d00B1 ASN 439 HB3 -0.03 0.14 -0.16 -0.04 2.79 2.70 1d00B1 ASN 439 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 1d00B1 ASN 439 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1d00B1 ARG 440 H -0.23 -0.14 -0.30 -0.55 8.46 7.24 1d00B1 ARG 440 HA -0.13 0.25 0.82 -0.75 4.34 4.53 1d00B1 GLU 441 H -0.29 -0.04 -0.04 -0.55 8.60 7.70 1d00B1 GLU 441 HA -0.14 0.17 0.61 -0.75 4.29 4.18 1d00B1 HIS 442 H -0.15 0.18 0.05 -0.55 8.41 7.95 1d00B1 HIS 442 HA 0.19 0.04 0.77 -0.75 4.63 4.88 1d00B1 HIS 442 HB2 0.05 0.03 -0.01 -0.04 3.26 3.29 1d00B1 HIS 442 HB3 0.08 0.13 0.04 -0.04 3.20 3.41 1d00B1 HIS 442 HD2 0.01 0.06 -0.06 -0.04 6.97 6.93 1d00B1 HIS 442 HE1 -0.04 0.24 0.03 -0.04 7.75 7.94 1d00B1 VAL 443 H 0.23 0.53 0.39 -0.55 8.24 8.85 1d00B1 VAL 443 HA -0.05 0.13 0.77 -0.75 4.13 4.23 1d00B1 VAL 443 HB -0.16 -0.12 0.28 -0.04 2.12 2.07 1d00B1 VAL 443 HG13 -0.67 0.01 -0.04 -0.04 0.97 0.23 1d00B1 VAL 443 HG23 -0.32 -0.00 0.07 -0.04 0.95 0.66 1d00B1 ILE 444 H -0.04 0.28 0.25 -0.55 8.25 8.19 1d00B1 ILE 444 HA 0.19 0.32 1.02 -0.75 4.18 4.95 1d00B1 ILE 444 HB 0.10 -0.02 -0.21 -0.04 1.89 1.71 1d00B1 ILE 444 HG12 0.08 -0.01 -0.30 -0.04 1.49 1.22 1d00B1 ILE 444 HG13 0.10 0.11 0.05 -0.04 1.21 1.43 1d00B1 ILE 444 HG23 0.05 0.00 -0.05 -0.04 0.93 0.89 1d00B1 ILE 444 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.75 1d00B1 ASP 445 H 0.26 0.67 0.44 -0.55 8.40 9.22 1d00B1 ASP 445 HA 0.10 0.13 0.70 -0.75 4.63 4.80 1d00B1 ASP 445 HB2 0.28 0.04 -0.15 -0.04 2.71 2.83 1d00B1 ASP 445 HB3 0.35 -0.05 0.01 -0.04 2.70 2.96 1d00B1 ALA 446 H 0.09 0.32 0.27 -0.55 8.40 8.54 1d00B1 ALA 446 HA -0.15 0.19 0.79 -0.75 4.34 4.41 1d00B1 ALA 446 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1d00B1 PHE 447 H -0.47 0.65 0.41 -0.55 8.34 8.38 1d00B1 PHE 447 HA -0.01 0.10 0.68 -0.75 4.62 4.64 1d00B1 PHE 447 HB2 0.00 0.06 0.05 -0.04 3.15 3.22 1d00B1 PHE 447 HB3 0.02 0.06 -0.19 -0.04 3.06 2.91 1d00B1 PHE 447 HD2 -0.01 0.00 -0.57 -0.04 7.28 6.66 1d00B1 PHE 447 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 1d00B1 PHE 447 HZ 0.15 0.03 -0.03 -0.04 7.32 7.43 1d00B1 ARG 448 H 0.16 0.21 0.17 -0.55 8.46 8.45 1d00B1 ARG 448 HA 0.00 0.13 0.73 -0.75 4.34 4.46 1d00B1 ARG 448 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1d00B1 ARG 448 HB3 -0.03 0.12 0.01 -0.04 1.80 1.85 1d00B1 ARG 448 HG2 0.00 -0.09 -0.13 -0.04 1.67 1.41 1d00B1 ARG 448 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.63 1d00B1 ARG 448 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 1d00B1 ARG 448 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 1d00B1 PRO 449 HA -0.58 -0.03 0.32 -0.51 4.44 3.63 1d00B1 PRO 449 HB2 -0.36 0.07 -0.06 -0.04 2.28 1.88 1d00B1 PRO 449 HB3 -1.41 0.06 -0.08 -0.04 2.02 0.55 1d00B1 PRO 449 HG2 -0.14 -0.07 -0.16 -0.04 2.03 1.62 1d00B1 PRO 449 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 1d00B1 PRO 449 HD2 -0.15 0.11 -0.16 -0.04 3.68 3.44 1d00B1 PRO 449 HD3 -0.06 0.15 -0.09 -0.04 3.65 3.60 1d00B1 ASP 450 H -0.42 0.13 0.10 -0.55 8.40 7.66 1d00B1 ASP 450 HA -0.05 0.14 0.69 -0.75 4.63 4.65 1d00B1 ASP 450 HB2 0.01 0.09 0.13 -0.04 2.71 2.89 1d00B1 ASP 450 HB3 0.14 -0.05 0.24 -0.04 2.70 2.99 1d00B1 VAL 451 H -0.03 0.27 0.08 -0.55 8.24 8.01 1d00B1 VAL 451 HA 0.08 0.18 0.29 -0.75 4.13 3.92 1d00B1 VAL 451 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 1d00B1 VAL 451 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 1d00B1 VAL 451 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.89 1d00B1 THR 452 H 0.06 -0.02 -0.41 -0.55 8.28 7.35 1d00B1 THR 452 HA 0.07 0.24 0.72 -0.75 4.39 4.66 1d00B1 THR 452 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1d00B1 THR 452 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1d00B1 SER 453 H 0.17 0.41 -0.22 -0.55 8.46 8.27 1d00B1 SER 453 HA 0.08 0.12 0.66 -0.75 4.49 4.61 1d00B1 SER 453 HB2 0.15 -0.00 0.10 -0.04 3.95 4.16 1d00B1 SER 453 HB3 0.39 0.16 0.14 -0.04 3.93 4.58 1d00B1 SER 454 H 0.04 0.16 0.19 -0.55 8.46 8.30 1d00B1 SER 454 HA 0.03 0.14 0.43 -0.75 4.49 4.33 1d00B1 SER 454 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 1d00B1 SER 454 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 1d00B1 SER 455 H -0.03 -0.01 -0.28 -0.55 8.46 7.60 1d00B1 SER 455 HA -0.21 0.02 0.39 -0.75 4.49 3.94 1d00B1 SER 455 HB2 -0.43 -0.09 -0.04 -0.04 3.95 3.35 1d00B1 SER 455 HB3 -0.65 0.06 -0.01 -0.04 3.93 3.30 1d00B1 PHE 456 H 0.16 0.34 -0.51 -0.55 8.34 7.78 1d00B1 PHE 456 HA 0.21 0.25 1.04 -0.75 4.62 5.36 1d00B1 PHE 456 HB2 0.18 0.11 -0.02 -0.04 3.15 3.38 1d00B1 PHE 456 HB3 0.33 0.04 0.16 -0.04 3.06 3.54 1d00B1 PHE 456 HD2 0.26 0.06 -0.05 -0.04 7.28 7.52 1d00B1 PHE 456 HE2 0.22 -0.03 -0.07 -0.04 7.38 7.47 1d00B1 PHE 456 HZ 0.03 0.00 -0.11 -0.04 7.32 7.20 1d00B1 GLN 457 H 0.09 0.28 -0.19 -0.55 8.47 8.11 1d00B1 GLN 457 HA 0.24 0.04 0.59 -0.75 4.36 4.48 1d00B1 GLN 457 HB2 -0.03 0.06 -0.02 -0.04 2.15 2.11 1d00B1 GLN 457 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.02 1d00B1 GLN 457 HG2 0.08 -0.00 0.08 -0.04 2.40 2.51 1d00B1 GLN 457 HG3 0.03 -0.06 -0.03 -0.04 2.39 2.30 1d00B1 GLN 457 HE21 0.15 0.30 -0.11 -0.04 6.97 7.26 1d00B1 GLN 457 HE22 0.16 0.48 -0.33 -0.04 7.69 7.96 1d00B1 ARG 458 H -0.26 0.07 0.09 -0.55 8.46 7.80 1d00B1 ARG 458 HA -2.34 0.09 0.37 -0.75 4.34 1.70 1d00B1 ARG 458 HB2 -1.76 0.00 0.08 -0.04 1.90 0.18 1d00B1 ARG 458 HB3 -0.59 -0.06 0.08 -0.04 1.80 1.19 1d00B1 ARG 458 HG2 -0.56 0.16 -0.30 -0.04 1.67 0.93 1d00B1 ARG 458 HG3 -1.19 -0.02 -0.01 -0.04 1.67 0.40 1d00B1 ARG 458 HD2 -0.42 0.08 -0.08 -0.04 3.22 2.77 1d00B1 ARG 458 HD3 -0.30 -0.05 -0.07 -0.04 3.22 2.76 1d00B1 PRO 459 HA -0.20 -0.05 0.36 -0.51 4.44 4.04 1d00B1 PRO 459 HB2 -0.15 -0.06 -0.07 -0.04 2.28 1.96 1d00B1 PRO 459 HB3 -0.14 0.08 -0.17 -0.04 2.02 1.74 1d00B1 PRO 459 HG2 -0.05 0.15 -0.56 -0.04 2.03 1.53 1d00B1 PRO 459 HG3 -0.14 0.12 -0.15 -0.04 2.03 1.82 1d00B1 PRO 459 HD2 -0.47 -0.01 0.13 -0.04 3.68 3.29 1d00B1 PRO 459 HD3 -1.00 0.12 0.16 -0.04 3.65 2.90 1d00B1 VAL 460 H -0.13 -0.03 0.17 -0.55 8.24 7.71 1d00B1 VAL 460 HA -0.11 0.19 0.80 -0.75 4.13 4.26 1d00B1 VAL 460 HB -0.09 -0.06 0.06 -0.04 2.12 2.00 1d00B1 VAL 460 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1d00B1 VAL 460 HG23 -0.10 0.04 -0.06 -0.04 0.95 0.78 1d00B1 ASN 461 H -0.10 -0.08 0.08 -0.55 8.53 7.87 1d00B1 ASN 461 HA -0.07 0.19 0.74 -0.75 4.76 4.87 1d00B1 ASN 461 HB2 -0.09 0.13 0.05 -0.04 2.88 2.93 1d00B1 ASN 461 HB3 -0.08 -0.11 0.14 -0.04 2.79 2.70 1d00B1 ASN 461 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1d00B1 ASN 461 HD22 -0.06 0.06 0.01 -0.04 7.74 7.71 1d00B1 ASP 462 H -0.09 0.13 0.12 -0.55 8.40 8.02 1d00B1 ASP 462 HA -0.10 0.10 0.38 -0.75 4.63 4.25 1d00B1 ASP 462 HB2 -0.10 0.00 0.13 -0.04 2.71 2.70 1d00B1 ASP 462 HB3 -0.14 -0.01 0.06 -0.04 2.70 2.56 1d00B1 MET 463 H -0.13 0.07 -0.21 -0.55 8.47 7.66 1d00B1 MET 463 HA -0.17 0.25 0.86 -0.75 4.52 4.71 1d00B1 MET 463 HB2 -0.15 -0.08 -0.08 -0.04 2.15 1.80 1d00B1 MET 463 HB3 -0.16 0.12 -0.08 -0.04 2.03 1.87 1d00B1 MET 463 HG2 -0.29 0.10 -0.23 -0.04 2.63 2.17 1d00B1 MET 463 HG3 -0.28 -0.14 -0.45 -0.04 2.56 1.65 1d00B1 MET 463 HE3 -0.88 0.00 -0.12 -0.04 2.10 1.06 1d00B1 ASN 464 H -0.16 0.56 0.19 -0.55 8.53 8.56 1d00B1 ASN 464 HA -0.11 0.03 0.65 -0.75 4.76 4.58 1d00B1 ASN 464 HB2 -0.19 0.03 0.13 -0.04 2.88 2.81 1d00B1 ASN 464 HB3 -0.15 -0.11 0.16 -0.04 2.79 2.65 1d00B1 ASN 464 HD21 -0.08 0.29 -0.09 -0.04 7.03 7.11 1d00B1 ASN 464 HD22 -0.11 0.22 0.03 -0.04 7.74 7.84 1d00B1 ILE 465 H -0.10 0.07 0.06 -0.55 8.25 7.73 1d00B1 ILE 465 HA -0.08 0.02 0.40 -0.75 4.18 3.77 1d00B1 ILE 465 HB -0.09 -0.09 0.06 -0.04 1.89 1.72 1d00B1 ILE 465 HG12 -0.07 -0.02 0.05 -0.04 1.49 1.41 1d00B1 ILE 465 HG13 -0.06 -0.03 0.02 -0.04 1.21 1.11 1d00B1 ILE 465 HG23 -0.09 0.08 -0.07 -0.04 0.93 0.81 1d00B1 ILE 465 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1d00B1 ALA 466 H -0.10 0.03 0.11 -0.55 8.40 7.90 1d00B1 ALA 466 HA -0.09 0.24 0.47 -0.75 4.34 4.21 1d00B1 ALA 466 HB3 -0.08 -0.03 -0.09 -0.04 1.41 1.17 1d00B1 SER 467 H 0.13 0.63 0.31 -0.55 8.46 8.99 1d00B1 SER 467 HA 0.21 0.06 0.68 -0.75 4.49 4.68 1d00B1 SER 467 HB2 -0.07 0.07 -0.18 -0.04 3.95 3.73 1d00B1 SER 467 HB3 -0.07 0.04 0.03 -0.04 3.93 3.88 1d00B1 GLY 468 H 0.20 0.19 0.03 -0.55 8.43 8.31 1d00B1 GLY 468 HA2 -0.15 0.08 0.37 -0.51 4.01 3.80 1d00B1 GLY 468 HA3 0.09 0.06 0.61 -0.51 4.01 4.26 1d00B1 CYS 469 H -0.33 0.78 0.21 -0.55 8.50 8.61 1d00B1 CYS 469 HA -0.08 0.24 1.00 -0.75 4.58 4.99 1d00B1 CYS 469 HB2 0.01 -0.02 0.22 -0.04 2.97 3.14 1d00B1 CYS 469 HB3 0.14 0.01 -0.04 -0.04 2.97 3.05 1d00B1 PRO 470 HA -0.20 0.03 0.44 -0.51 4.44 4.20 1d00B1 PRO 470 HB2 -0.04 -0.00 -0.01 -0.04 2.28 2.19 1d00B1 PRO 470 HB3 0.05 0.01 0.02 -0.04 2.02 2.07 1d00B1 PRO 470 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 1d00B1 PRO 470 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1d00B1 PRO 470 HD2 -0.07 0.25 0.28 -0.04 3.68 4.10 1d00B1 PRO 470 HD3 -0.05 0.10 -0.06 -0.04 3.65 3.60 1d00B1 LEU 471 H -0.09 0.13 -0.32 -0.55 8.37 7.55 1d00B1 LEU 471 HA -0.38 0.19 0.68 -0.75 4.35 4.09 1d00B1 LEU 471 HB2 -0.18 0.01 0.04 -0.04 1.64 1.47 1d00B1 LEU 471 HB3 -0.58 0.04 0.06 -0.04 1.64 1.12 1d00B1 LEU 471 HG -0.19 -0.13 -0.26 -0.04 1.64 1.01 1d00B1 LEU 471 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1d00B1 LEU 471 HD23 -0.60 0.07 -0.27 -0.04 0.89 0.04 1d00B1 PHE 472 H 0.13 0.31 -0.36 -0.55 8.34 7.87 1d00B1 PHE 472 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1d00B1 PHE 472 HB2 -0.06 0.01 0.19 -0.04 3.15 3.25 1d00B1 PHE 472 HB3 0.00 0.27 0.12 -0.04 3.06 3.41 1d00B1 PHE 472 HD2 0.03 -0.00 -0.13 -0.04 7.28 7.13 1d00B1 PHE 472 HE2 0.04 -0.00 -0.19 -0.04 7.38 7.19 1d00B1 PHE 472 HZ 0.06 -0.01 -0.46 -0.04 7.32 6.86 1d00B1 CYS 473 H 0.19 0.33 -0.04 -0.55 8.50 8.43 1d00B1 CYS 473 HA -0.13 0.21 0.69 -0.75 4.58 4.59 1d00B1 CYS 473 HB2 -0.35 0.04 -0.20 -0.04 2.97 2.42 1d00B1 CYS 473 HB3 0.00 -0.07 -0.02 -0.04 2.97 2.85 1d00B1 PRO 474 HA -0.67 0.22 0.57 -0.51 4.44 4.05 1d00B1 PRO 474 HB2 -0.13 -0.17 0.12 -0.04 2.28 2.06 1d00B1 PRO 474 HB3 -0.25 0.09 0.13 -0.04 2.02 1.95 1d00B1 PRO 474 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1d00B1 PRO 474 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1d00B1 PRO 474 HD2 -0.12 0.02 0.21 -0.04 3.68 3.75 1d00B1 PRO 474 HD3 -0.06 0.23 0.17 -0.04 3.65 3.95 1d00B1 VAL 475 H -0.22 0.88 0.37 -0.55 8.24 8.72 1d00B1 VAL 475 HA -0.02 0.03 0.24 -0.75 4.13 3.62 1d00B1 VAL 475 HB -0.05 -0.01 0.02 -0.04 2.12 2.03 1d00B1 VAL 475 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1d00B1 VAL 475 HG23 -0.02 0.08 -0.59 -0.04 0.95 0.37 1d00B1 SER 476 H -0.10 0.04 -0.19 -0.55 8.46 7.66 1d00B1 SER 476 HA -0.02 0.06 0.39 -0.75 4.49 4.17 1d00B1 SER 476 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 1d00B1 SER 476 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.94 1d00B1 LYS 477 H -0.08 0.08 -0.39 -0.55 8.42 7.47 1d00B1 LYS 477 HA -0.02 -0.03 0.34 -0.75 4.32 3.85 1d00B1 LYS 477 HB2 -0.08 -0.05 0.13 -0.04 1.87 1.83 1d00B1 LYS 477 HB3 -0.14 0.06 0.21 -0.04 1.79 1.88 1d00B1 LYS 477 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1d00B1 LYS 477 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1d00B1 LYS 477 HD2 -0.09 0.02 0.06 -0.04 1.69 1.64 1d00B1 LYS 477 HD3 -0.25 -0.01 0.07 -0.04 1.68 1.44 1d00B1 LYS 477 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.98 1d00B1 LYS 477 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1d00B1 MET 478 H -0.19 0.02 0.03 -0.55 8.47 7.79 1d00B1 MET 478 HA 0.17 -0.02 0.30 -0.75 4.52 4.22 1d00B1 MET 478 HB2 0.04 -0.17 0.12 -0.04 2.15 2.10 1d00B1 MET 478 HB3 -0.83 -0.03 0.10 -0.04 2.03 1.22 1d00B1 MET 478 HG2 -0.29 -0.04 -0.07 -0.04 2.63 2.19 1d00B1 MET 478 HG3 -0.15 0.10 -0.17 -0.04 2.56 2.30 1d00B1 MET 478 HE3 -0.21 -0.04 -0.11 -0.04 2.10 1.70 1d00B1 GLU 479 H 0.06 -0.05 0.01 -0.55 8.60 8.06 1d00B1 GLU 479 HA 0.16 -0.12 0.35 -0.75 4.29 3.91 1d00B1 ALA 480 H 0.04 0.60 -0.15 -0.55 8.40 8.35 1d00B1 ALA 480 HA 0.04 -0.05 0.39 -0.75 4.34 3.96 1d00B1 ALA 480 HB3 0.02 0.01 0.20 -0.04 1.41 1.60 1d00B1 LYS 481 H 0.03 0.08 0.06 -0.55 8.42 8.03 1d00B1 LYS 481 HA 0.02 0.11 0.52 -0.75 4.32 4.22 1d00B1 ASN 482 H 0.01 0.03 0.09 -0.55 8.53 8.12 1d00B1 ASN 482 HA 0.00 -0.01 0.34 -0.75 4.76 4.34 1d00B1 ASN 482 HB2 0.15 0.40 0.01 -0.04 2.88 3.40 1d00B1 ASN 482 HB3 0.21 -0.26 0.12 -0.04 2.79 2.82 1d00B1 ASN 482 HD21 0.13 0.04 -0.11 -0.04 7.03 7.06 1d00B1 ASN 482 HD22 0.35 -0.09 -0.05 -0.04 7.74 7.91 1d00B1 SER 483 H -0.18 0.09 0.11 -0.55 8.46 7.94 1d00B1 SER 483 HA -0.06 0.42 0.90 -0.75 4.49 4.99 1d00B1 SER 483 HB2 -0.13 -0.04 0.15 -0.04 3.95 3.89 1d00B1 SER 483 HB3 -0.09 0.10 -0.03 -0.04 3.93 3.86 1d00B1 TYR 484 H 0.08 0.14 -0.04 -0.55 8.29 7.93 1d00B1 TYR 484 HA -0.00 0.10 0.71 -0.75 4.56 4.62 1d00B1 TYR 484 HB2 -0.08 -0.04 0.09 -0.04 3.06 3.00 1d00B1 TYR 484 HB3 -0.05 0.05 0.03 -0.04 2.98 2.97 1d00B1 TYR 484 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 1d00B1 TYR 484 HE2 -0.00 0.03 0.07 -0.04 6.85 6.90 1d00B1 VAL 485 H 0.02 0.10 -0.10 -0.55 8.24 7.71 1d00B1 VAL 485 HA -0.16 0.34 0.85 -0.75 4.13 4.40 1d00B1 VAL 485 HB -0.05 0.15 0.09 -0.04 2.12 2.26 1d00B1 VAL 485 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.64 1d00B1 VAL 485 HG23 -0.48 -0.02 -0.11 -0.04 0.95 0.30 1d00B1 ARG 486 H -0.04 0.67 0.29 -0.55 8.46 8.83 1d00B1 ARG 486 HA -0.00 0.12 0.77 -0.75 4.34 4.48 1d00B1 ARG 486 HB2 0.00 0.06 -0.24 -0.04 1.90 1.67 1d00B1 ARG 486 HB3 0.04 0.04 -0.00 -0.04 1.80 1.84 1d00B1 ARG 486 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.55 1d00B1 ARG 486 HG3 0.00 -0.00 0.09 -0.04 1.67 1.72 1d00B1 ARG 486 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1d00B1 ARG 486 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1d00B1 ASP 487 H 0.01 0.19 0.13 -0.55 8.40 8.19 1d00B1 ASP 487 HA 0.01 0.04 0.34 -0.75 4.63 4.26 1d00B1 ASP 487 HB2 0.02 0.16 -0.12 -0.04 2.71 2.74 1d00B1 ASP 487 HB3 0.02 0.01 0.20 -0.04 2.70 2.88 1d00B1 ASP 488 H 0.02 0.06 -0.31 -0.55 8.40 7.62 1d00B1 ASP 488 HA 0.07 0.02 0.23 -0.75 4.63 4.19 1d00B1 ASP 488 HB2 0.04 0.03 -0.09 -0.04 2.71 2.65 1d00B1 ASP 488 HB3 0.03 0.20 0.03 -0.04 2.70 2.91 1d00B1 ALA 489 H -0.06 0.20 -0.10 -0.55 8.40 7.89 1d00B1 ALA 489 HA -0.09 0.17 0.70 -0.75 4.34 4.37 1d00B1 ALA 489 HB3 -0.15 0.02 -0.08 -0.04 1.41 1.15 1d00B1 ILE 490 H -0.31 0.45 0.34 -0.55 8.25 8.18 1d00B1 ILE 490 HA -0.13 0.35 1.05 -0.75 4.18 4.69 1d00B1 ILE 490 HB -0.15 0.02 0.07 -0.04 1.89 1.80 1d00B1 ILE 490 HG12 -0.28 0.01 0.08 -0.04 1.49 1.26 1d00B1 ILE 490 HG13 -0.26 -0.01 -0.29 -0.04 1.21 0.61 1d00B1 ILE 490 HG23 -0.72 0.00 -0.25 -0.04 0.93 -0.08 1d00B1 ILE 490 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.58 1d00B1 PHE 491 H 0.16 0.27 0.24 -0.55 8.34 8.47 1d00B1 PHE 491 HA -0.07 0.31 1.13 -0.75 4.62 5.24 1d00B1 PHE 491 HB2 -0.02 -0.03 0.15 -0.04 3.15 3.20 1d00B1 PHE 491 HB3 -0.03 0.03 -0.08 -0.04 3.06 2.94 1d00B1 PHE 491 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.10 1d00B1 PHE 491 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.24 1d00B1 PHE 491 HZ -0.02 0.00 -0.08 -0.04 7.32 7.18 1d00B1 ILE 492 H 0.07 0.91 0.40 -0.55 8.25 9.08 1d00B1 ILE 492 HA 0.16 0.25 1.07 -0.75 4.18 4.91 1d00B1 ILE 492 HB 0.43 -0.03 0.12 -0.04 1.89 2.36 1d00B1 ILE 492 HG12 -0.11 -0.03 -0.14 -0.04 1.49 1.17 1d00B1 ILE 492 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 1d00B1 ILE 492 HG23 0.29 0.01 -0.13 -0.04 0.93 1.06 1d00B1 ILE 492 HD13 0.12 0.00 -0.08 -0.04 0.88 0.89 1d00B1 LYS 493 H 0.15 0.66 0.38 -0.55 8.42 9.05 1d00B1 LYS 493 HA 0.06 0.32 1.23 -0.75 4.32 5.17 1d00B1 LYS 493 HB2 0.02 -0.05 -0.11 -0.04 1.87 1.70 1d00B1 LYS 493 HB3 0.03 -0.08 0.04 -0.04 1.79 1.75 1d00B1 LYS 493 HG2 0.01 -0.00 -0.28 -0.04 1.46 1.15 1d00B1 LYS 493 HG3 -0.02 0.18 0.06 -0.04 1.46 1.64 1d00B1 LYS 493 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.48 1d00B1 LYS 493 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.42 1d00B1 LYS 493 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.79 1d00B1 LYS 493 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.82 1d00B1 ALA 494 H 0.05 0.73 0.38 -0.55 8.40 9.01 1d00B1 ALA 494 HA 0.07 0.32 1.15 -0.75 4.34 5.13 1d00B1 ALA 494 HB3 0.16 -0.02 -0.04 -0.04 1.41 1.46 1d00B1 ILE 495 H 0.02 0.67 0.34 -0.55 8.25 8.73 1d00B1 ILE 495 HA 0.04 0.28 1.03 -0.75 4.18 4.78 1d00B1 ILE 495 HB -0.01 -0.07 0.13 -0.04 1.89 1.91 1d00B1 ILE 495 HG12 0.01 0.06 -0.09 -0.04 1.49 1.42 1d00B1 ILE 495 HG13 0.01 -0.06 -0.48 -0.04 1.21 0.63 1d00B1 ILE 495 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1d00B1 ILE 495 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1d00B1 VAL 496 H 0.12 0.71 0.24 -0.55 8.24 8.77 1d00B1 VAL 496 HA -0.01 0.23 1.04 -0.75 4.13 4.64 1d00B1 VAL 496 HB 0.24 -0.05 0.14 -0.04 2.12 2.41 1d00B1 VAL 496 HG13 0.20 0.04 -0.14 -0.04 0.97 1.03 1d00B1 VAL 496 HG23 0.28 -0.01 -0.14 -0.04 0.95 1.04 1d00B1 ASP 497 H -0.05 0.56 0.19 -0.55 8.40 8.55 1d00B1 ASP 497 HA -0.00 -0.00 0.47 -0.75 4.63 4.34 1d00B1 ASP 497 HB2 -0.05 0.06 0.11 -0.04 2.71 2.79 1d00B1 ASP 497 HB3 -0.07 -0.07 0.24 -0.04 2.70 2.76 1d00B1 LEU 498 H 0.01 0.13 0.21 -0.55 8.37 8.17 1d00B1 LEU 498 HA 0.02 0.24 0.72 -0.75 4.35 4.57 1d00B1 LEU 498 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 1d00B1 LEU 498 HB3 0.05 -0.07 0.18 -0.04 1.64 1.76 1d00B1 LEU 498 HG 0.06 0.07 0.09 -0.04 1.64 1.83 1d00B1 LEU 498 HD13 0.08 0.03 0.07 -0.04 0.93 1.06 1d00B1 LEU 498 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.81 1d00B1 THR 499 H -0.02 0.03 -0.23 -0.55 8.28 7.51 1d00B1 THR 499 HA -0.01 -0.03 0.39 -0.75 4.39 3.98 1d00B1 THR 499 HB -0.04 0.03 0.11 -0.04 4.32 4.37 1d00B1 THR 499 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 1d00B1 GLY 500 H -0.01 0.08 0.23 -0.55 8.43 8.18 1d00B1 GLY 500 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.81 1d00B1 GLY 500 HA3 -0.03 0.18 0.68 -0.51 4.01 4.33 1d00B1 LEU 501 H 0.00 0.56 -0.05 -0.55 8.37 8.34 1d00B1 LEU 501 HA 0.01 0.21 0.66 -0.75 4.35 4.48 1d00B1 LEU 501 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 1d00B1 LEU 501 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 1d00B1 LEU 501 HG -0.01 0.08 -0.36 -0.04 1.64 1.31 1d00B1 LEU 501 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.92 1d00B1 LEU 501 HD23 0.06 0.01 -0.14 -0.04 0.89 0.79