============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 25.489 72.643 -53.865 -99.200 -91.000 TYR 14 0.840 12.797 63.932 -42.996 -99.200 -91.000 TYR 24 0.840 16.706 77.362 -47.554 -99.200 -91.000 PHE 32 1.000 8.848 63.527 -36.314 -99.200 -91.000 HIS 37 0.900 10.473 80.523 -30.327 -99.200 -91.000 HIS 40 0.900 17.827 76.284 -41.497 -99.200 -91.000 PHE 45 1.000 1.947 67.078 -37.010 -99.200 -91.000 TYR 69 0.840 -0.750 64.282 -27.848 -99.200 -91.000 PHE 75 1.000 9.441 51.966 -25.715 -99.200 -91.000 PHE 88 1.000 -3.352 70.373 -16.450 -99.200 -91.000 HIS 94 0.900 -15.999 72.648 -24.104 -99.200 -91.000 PHE 100 1.000 -6.077 73.507 -20.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx5I1 VAL 345 HA -0.01 -0.02 0.14 -0.75 4.13 3.49 1dx5I1 VAL 345 HB -0.02 -0.03 -0.11 -0.04 2.12 1.92 1dx5I1 VAL 345 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 1dx5I1 VAL 345 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.89 1dx5I1 GLU 346 H -0.01 0.14 0.03 -0.55 8.60 8.22 1dx5I1 GLU 346 HA -0.01 -0.18 0.41 -0.75 4.29 3.76 1dx5I1 GLU 346 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 1dx5I1 GLU 346 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 1dx5I1 GLU 346 HG2 -0.01 0.01 -0.58 -0.04 2.34 1.72 1dx5I1 GLU 346 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1dx5I1 PRO 347 HA -0.00 -0.05 0.39 -0.51 4.44 4.26 1dx5I1 PRO 347 HB2 0.00 0.08 -0.02 -0.04 2.28 2.29 1dx5I1 PRO 347 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.02 1dx5I1 PRO 347 HG2 -0.01 0.02 0.00 -0.04 2.03 2.00 1dx5I1 PRO 347 HG3 -0.00 0.02 0.02 -0.04 2.03 2.02 1dx5I1 PRO 347 HD2 -0.02 0.07 0.41 -0.04 3.68 4.11 1dx5I1 PRO 347 HD3 -0.01 0.13 0.00 -0.04 3.65 3.73 1dx5I1 VAL 348 H 0.00 0.09 0.14 -0.55 8.24 7.93 1dx5I1 VAL 348 HA -0.02 0.19 0.89 -0.75 4.13 4.44 1dx5I1 VAL 348 HB -0.00 -0.02 0.00 -0.04 2.12 2.06 1dx5I1 VAL 348 HG13 0.03 0.04 0.08 -0.04 0.97 1.07 1dx5I1 VAL 348 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1dx5I1 ASP 349 H -0.01 0.18 0.13 -0.55 8.40 8.15 1dx5I1 ASP 349 HA 0.03 0.19 0.67 -0.75 4.63 4.76 1dx5I1 ASP 349 HB2 0.00 0.09 0.09 -0.04 2.71 2.86 1dx5I1 ASP 349 HB3 0.03 -0.03 0.18 -0.04 2.70 2.85 1dx5I1 PRO 350 HA 0.08 0.12 0.28 -0.51 4.44 4.40 1dx5I1 PRO 350 HB2 0.20 -0.06 -0.43 -0.04 2.28 1.94 1dx5I1 PRO 350 HB3 0.19 0.15 -0.47 -0.04 2.02 1.86 1dx5I1 PRO 350 HG2 0.09 0.17 -0.28 -0.04 2.03 1.98 1dx5I1 PRO 350 HG3 0.07 0.21 -0.67 -0.04 2.03 1.60 1dx5I1 PRO 350 HD2 0.06 -0.02 0.13 -0.04 3.68 3.80 1dx5I1 PRO 350 HD3 0.05 0.37 0.36 -0.04 3.65 4.38 1dx5I1 CYS 351 H 0.01 0.13 -0.37 -0.55 8.50 7.73 1dx5I1 CYS 351 HA -0.34 0.05 0.29 -0.75 4.58 3.83 1dx5I1 CYS 351 HB2 -0.01 0.02 -0.07 -0.04 2.97 2.87 1dx5I1 CYS 351 HB3 -0.07 0.07 -0.07 -0.04 2.97 2.86 1dx5I1 PHE 352 H 0.13 0.31 -0.44 -0.55 8.34 7.78 1dx5I1 PHE 352 HA -0.06 0.07 0.38 -0.75 4.62 4.25 1dx5I1 PHE 352 HB2 -0.04 -0.05 0.09 -0.04 3.15 3.12 1dx5I1 PHE 352 HB3 -0.04 0.08 0.05 -0.04 3.06 3.12 1dx5I1 PHE 352 HD2 -0.03 -0.01 -0.06 -0.04 7.28 7.15 1dx5I1 PHE 352 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1dx5I1 PHE 352 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1dx5I1 ARG 353 H -0.02 0.24 -0.34 -0.55 8.46 7.79 1dx5I1 ARG 353 HA -0.24 0.18 0.72 -0.75 4.34 4.24 1dx5I1 ARG 353 HB2 0.00 0.07 0.01 -0.04 1.90 1.95 1dx5I1 ARG 353 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1dx5I1 ARG 353 HG2 0.05 0.02 -0.06 -0.04 1.67 1.64 1dx5I1 ARG 353 HG3 0.22 -0.06 -0.12 -0.04 1.67 1.67 1dx5I1 ARG 353 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.24 1dx5I1 ARG 353 HD3 0.08 0.02 -0.02 -0.04 3.22 3.27 1dx5I1 ALA 354 H -0.26 0.27 -0.49 -0.55 8.40 7.37 1dx5I1 ALA 354 HA -0.22 0.06 0.55 -0.75 4.34 3.97 1dx5I1 ALA 354 HB3 -0.73 0.01 -0.04 -0.04 1.41 0.62 1dx5I1 ASN 355 H 0.13 0.11 -0.03 -0.55 8.53 8.19 1dx5I1 ASN 355 HA -0.02 0.25 0.79 -0.75 4.76 5.03 1dx5I1 ASN 355 HB2 -0.02 0.05 -0.10 -0.04 2.88 2.77 1dx5I1 ASN 355 HB3 0.01 -0.06 0.17 -0.04 2.79 2.87 1dx5I1 ASN 355 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1dx5I1 ASN 355 HD22 -0.05 -0.03 -0.00 -0.04 7.74 7.62 1dx5I1 CYS 356 H 0.00 0.19 -0.22 -0.55 8.50 7.93 1dx5I1 CYS 356 HA 0.15 0.14 0.81 -0.75 4.58 4.93 1dx5I1 CYS 356 HB2 -0.00 -0.00 -0.29 -0.04 2.97 2.63 1dx5I1 CYS 356 HB3 0.04 0.01 0.02 -0.04 2.97 2.99 1dx5I1 GLU 357 H 0.10 0.59 0.29 -0.55 8.60 9.03 1dx5I1 GLU 357 HA 0.04 0.06 0.39 -0.75 4.29 4.03 1dx5I1 GLU 357 HB2 0.07 0.02 0.20 -0.04 2.09 2.35 1dx5I1 GLU 357 HB3 0.08 -0.04 0.21 -0.04 1.99 2.20 1dx5I1 GLU 357 HG2 0.07 0.03 -0.30 -0.04 2.34 2.10 1dx5I1 GLU 357 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 1dx5I1 TYR 358 H 0.12 0.07 -0.10 -0.55 8.29 7.83 1dx5I1 TYR 358 HA -0.05 0.23 1.01 -0.75 4.56 4.99 1dx5I1 TYR 358 HB2 -0.08 -0.07 -0.02 -0.04 3.06 2.85 1dx5I1 TYR 358 HB3 -0.04 0.25 0.28 -0.04 2.98 3.43 1dx5I1 TYR 358 HD2 -0.07 0.07 -0.15 -0.04 7.15 6.96 1dx5I1 TYR 358 HE2 -0.07 0.01 -0.12 -0.04 6.85 6.63 1dx5I1 GLN 359 H 0.14 0.48 0.21 -0.55 8.47 8.75 1dx5I1 GLN 359 HA -0.13 0.24 0.79 -0.75 4.36 4.51 1dx5I1 GLN 359 HB2 0.08 -0.02 -0.17 -0.04 2.15 2.00 1dx5I1 GLN 359 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.94 1dx5I1 GLN 359 HG2 -0.24 0.05 -0.01 -0.04 2.40 2.16 1dx5I1 GLN 359 HG3 -0.73 -0.01 -0.45 -0.04 2.39 1.16 1dx5I1 GLN 359 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.84 1dx5I1 GLN 359 HE22 -0.21 0.03 -0.06 -0.04 7.69 7.41 1dx5I1 CYS 360 H -0.03 0.29 0.15 -0.55 8.50 8.36 1dx5I1 CYS 360 HA 0.05 0.22 0.95 -0.75 4.58 5.04 1dx5I1 CYS 360 HB2 -0.07 0.00 -0.16 -0.04 2.97 2.70 1dx5I1 CYS 360 HB3 -0.06 0.02 0.04 -0.04 2.97 2.93 1dx5I1 GLN 361 H 0.09 0.71 0.29 -0.55 8.47 9.01 1dx5I1 GLN 361 HA 0.04 0.20 0.91 -0.75 4.36 4.76 1dx5I1 GLN 361 HB2 0.05 0.00 0.10 -0.04 2.15 2.26 1dx5I1 GLN 361 HB3 0.04 0.09 0.00 -0.04 2.02 2.11 1dx5I1 GLN 361 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 1dx5I1 GLN 361 HG3 0.04 -0.09 -0.31 -0.04 2.39 2.00 1dx5I1 GLN 361 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 1dx5I1 GLN 361 HE22 0.04 -0.00 -0.06 -0.04 7.69 7.63 1dx5I1 PRO 362 HA 0.12 -0.00 0.73 -0.51 4.44 4.77 1dx5I1 PRO 362 HB2 0.05 0.20 0.01 -0.04 2.28 2.50 1dx5I1 PRO 362 HB3 0.06 -0.13 0.09 -0.04 2.02 1.99 1dx5I1 PRO 362 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1dx5I1 PRO 362 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1dx5I1 PRO 362 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 1dx5I1 PRO 362 HD3 0.03 0.12 0.08 -0.04 3.65 3.85 1dx5I1 LEU 363 H 0.07 0.57 0.37 -0.55 8.37 8.83 1dx5I1 LEU 363 HA 0.02 0.17 0.84 -0.75 4.35 4.63 1dx5I1 LEU 363 HB2 0.01 -0.13 -0.05 -0.04 1.64 1.43 1dx5I1 LEU 363 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1dx5I1 LEU 363 HG 0.01 0.01 -0.29 -0.04 1.64 1.33 1dx5I1 LEU 363 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1dx5I1 LEU 363 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 1dx5I1 ASP 364 H 0.04 0.21 0.23 -0.55 8.40 8.33 1dx5I1 ASP 364 HA 0.02 0.28 0.84 -0.75 4.63 5.02 1dx5I1 ASP 364 HB2 0.02 -0.39 0.26 -0.04 2.71 2.57 1dx5I1 ASP 364 HB3 0.02 -0.25 0.34 -0.04 2.70 2.77 1dx5I1 GLN 365 H 0.02 0.11 0.24 -0.55 8.47 8.30 1dx5I1 GLN 365 HA 0.03 0.33 0.69 -0.75 4.36 4.65 1dx5I1 GLN 365 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 1dx5I1 GLN 365 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1dx5I1 GLN 365 HG2 0.02 0.03 0.16 -0.04 2.40 2.57 1dx5I1 GLN 365 HG3 0.01 0.05 0.19 -0.04 2.39 2.60 1dx5I1 GLN 365 HE21 0.01 0.05 0.06 -0.04 6.97 7.04 1dx5I1 GLN 365 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1dx5I1 THR 366 H 0.04 -0.20 0.07 -0.55 8.28 7.63 1dx5I1 THR 366 HA 0.06 0.29 0.93 -0.75 4.39 4.92 1dx5I1 THR 366 HB 0.04 0.05 0.02 -0.04 4.32 4.39 1dx5I1 THR 366 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1dx5I1 SER 367 H 0.04 -0.15 0.09 -0.55 8.46 7.89 1dx5I1 SER 367 HA 0.05 0.35 1.06 -0.75 4.49 5.19 1dx5I1 SER 367 HB2 -0.08 0.14 0.12 -0.04 3.95 4.08 1dx5I1 SER 367 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.90 1dx5I1 TYR 368 H -0.33 0.30 0.18 -0.55 8.29 7.89 1dx5I1 TYR 368 HA 0.00 0.07 0.88 -0.75 4.56 4.75 1dx5I1 TYR 368 HB2 -0.01 -0.01 -0.14 -0.04 3.06 2.87 1dx5I1 TYR 368 HB3 0.01 -0.04 -0.39 -0.04 2.98 2.52 1dx5I1 TYR 368 HD2 -0.02 -0.01 -0.34 -0.04 7.15 6.75 1dx5I1 TYR 368 HE2 -0.06 0.03 -0.12 -0.04 6.85 6.65 1dx5I1 LEU 369 H 0.22 0.44 0.20 -0.55 8.37 8.67 1dx5I1 LEU 369 HA -0.12 0.09 0.83 -0.75 4.35 4.40 1dx5I1 LEU 369 HB2 -0.03 -0.04 -0.38 -0.04 1.64 1.16 1dx5I1 LEU 369 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1dx5I1 LEU 369 HG -0.02 -0.04 -0.05 -0.04 1.64 1.48 1dx5I1 LEU 369 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.75 1dx5I1 LEU 369 HD23 -0.08 -0.01 0.09 -0.04 0.89 0.85 1dx5I1 CYS 370 H -0.05 0.17 0.15 -0.55 8.50 8.22 1dx5I1 CYS 370 HA 0.05 0.16 0.87 -0.75 4.58 4.90 1dx5I1 CYS 370 HB2 -0.13 0.15 0.22 -0.04 2.97 3.17 1dx5I1 CYS 370 HB3 -0.02 0.04 0.11 -0.04 2.97 3.05 1dx5I1 VAL 371 H 0.07 0.49 0.23 -0.55 8.24 8.48 1dx5I1 VAL 371 HA 0.06 0.22 0.87 -0.75 4.13 4.53 1dx5I1 VAL 371 HB 0.09 0.02 0.07 -0.04 2.12 2.26 1dx5I1 VAL 371 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 1dx5I1 VAL 371 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 1dx5I1 CYS 372 H 0.09 0.22 0.09 -0.55 8.50 8.35 1dx5I1 CYS 372 HA 0.05 0.11 0.82 -0.75 4.58 4.81 1dx5I1 CYS 372 HB2 0.09 0.23 -0.38 -0.04 2.97 2.87 1dx5I1 CYS 372 HB3 -0.09 -0.09 -0.09 -0.04 2.97 2.66 1dx5I1 ALA 373 H -0.76 0.07 0.03 -0.55 8.40 7.19 1dx5I1 ALA 373 HA -0.09 0.07 0.52 -0.75 4.34 4.08 1dx5I1 ALA 373 HB3 -0.61 0.01 0.05 -0.04 1.41 0.81 1dx5I1 GLU 374 H 0.01 0.08 0.14 -0.55 8.60 8.28 1dx5I1 GLU 374 HA 0.07 0.07 0.44 -0.75 4.29 4.12 1dx5I1 GLU 374 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1dx5I1 GLU 374 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 1dx5I1 GLU 374 HG2 0.02 -0.06 0.15 -0.04 2.34 2.40 1dx5I1 GLU 374 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 1dx5I1 GLY 375 H -0.10 0.14 0.18 -0.55 8.43 8.10 1dx5I1 GLY 375 HA2 -1.10 -0.01 0.33 -0.51 4.01 2.72 1dx5I1 GLY 375 HA3 -0.44 0.13 0.56 -0.51 4.01 3.75 1dx5I1 PHE 376 H 0.06 0.44 -0.14 -0.55 8.34 8.15 1dx5I1 PHE 376 HA -0.08 0.16 0.79 -0.75 4.62 4.74 1dx5I1 PHE 376 HB2 -0.16 0.07 -0.13 -0.04 3.15 2.89 1dx5I1 PHE 376 HB3 -0.07 -0.08 -0.19 -0.04 3.06 2.69 1dx5I1 PHE 376 HD2 -0.15 0.04 -0.48 -0.04 7.28 6.65 1dx5I1 PHE 376 HE2 -0.11 0.00 -0.10 -0.04 7.38 7.13 1dx5I1 PHE 376 HZ -0.10 0.00 -0.06 -0.04 7.32 7.12 1dx5I1 ALA 377 H 0.25 0.62 0.25 -0.55 8.40 8.98 1dx5I1 ALA 377 HA 0.16 0.11 0.76 -0.75 4.34 4.61 1dx5I1 ALA 377 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 1dx5I1 PRO 378 HA 0.07 0.37 0.53 -0.51 4.44 4.90 1dx5I1 PRO 378 HB2 0.02 -0.07 -0.01 -0.04 2.28 2.18 1dx5I1 PRO 378 HB3 0.03 0.23 0.14 -0.04 2.02 2.38 1dx5I1 PRO 378 HG2 0.02 0.06 0.14 -0.04 2.03 2.21 1dx5I1 PRO 378 HG3 0.05 0.03 0.02 -0.04 2.03 2.08 1dx5I1 PRO 378 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1dx5I1 PRO 378 HD3 0.07 0.04 0.22 -0.04 3.65 3.94 1dx5I1 ILE 379 H 0.07 0.52 0.08 -0.55 8.25 8.38 1dx5I1 ILE 379 HA 0.06 0.14 0.54 -0.75 4.18 4.17 1dx5I1 ILE 379 HB 0.08 -0.00 0.05 -0.04 1.89 1.97 1dx5I1 ILE 379 HG12 0.08 0.04 -0.21 -0.04 1.49 1.37 1dx5I1 ILE 379 HG13 0.08 0.05 -0.45 -0.04 1.21 0.85 1dx5I1 ILE 379 HG23 0.09 -0.06 -0.06 -0.04 0.93 0.86 1dx5I1 ILE 379 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 1dx5I1 PRO 380 HA -0.06 0.10 0.38 -0.51 4.44 4.35 1dx5I1 PRO 380 HB2 -0.14 -0.05 0.08 -0.04 2.28 2.12 1dx5I1 PRO 380 HB3 -0.15 0.03 0.06 -0.04 2.02 1.93 1dx5I1 PRO 380 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1dx5I1 PRO 380 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 1dx5I1 PRO 380 HD2 0.06 0.02 0.19 -0.04 3.68 3.90 1dx5I1 PRO 380 HD3 0.03 0.34 0.28 -0.04 3.65 4.26 1dx5I1 HIS 381 H 0.10 0.09 -0.21 -0.55 8.41 7.85 1dx5I1 HIS 381 HA 0.02 0.16 0.60 -0.75 4.63 4.67 1dx5I1 HIS 381 HB2 0.02 -0.02 0.01 -0.04 3.26 3.24 1dx5I1 HIS 381 HB3 0.02 0.02 0.11 -0.04 3.20 3.30 1dx5I1 HIS 381 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1dx5I1 HIS 381 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1dx5I1 GLU 382 H 0.08 0.28 -0.67 -0.55 8.60 7.74 1dx5I1 GLU 382 HA 0.09 0.14 0.66 -0.75 4.29 4.43 1dx5I1 GLU 382 HB2 0.08 -0.05 0.04 -0.04 2.09 2.13 1dx5I1 GLU 382 HB3 0.08 -0.08 0.16 -0.04 1.99 2.11 1dx5I1 GLU 382 HG2 0.09 0.11 -0.36 -0.04 2.34 2.13 1dx5I1 GLU 382 HG3 0.06 -0.02 -0.07 -0.04 2.34 2.27 1dx5I1 PRO 383 HA 0.04 0.13 0.37 -0.51 4.44 4.47 1dx5I1 PRO 383 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1dx5I1 PRO 383 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1dx5I1 PRO 383 HG2 0.21 -0.04 0.04 -0.04 2.03 2.20 1dx5I1 PRO 383 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1dx5I1 PRO 383 HD2 0.09 0.12 -0.08 -0.04 3.68 3.77 1dx5I1 PRO 383 HD3 0.04 0.33 -0.12 -0.04 3.65 3.86 1dx5I1 HIS 384 H 0.25 0.08 -0.38 -0.55 8.41 7.81 1dx5I1 HIS 384 HA 0.07 0.07 0.65 -0.75 4.63 4.67 1dx5I1 HIS 384 HB2 0.05 -0.02 0.05 -0.04 3.26 3.30 1dx5I1 HIS 384 HB3 0.05 0.09 0.20 -0.04 3.20 3.50 1dx5I1 HIS 384 HD2 0.05 -0.04 -0.06 -0.04 6.97 6.87 1dx5I1 HIS 384 HE1 0.26 -0.06 -0.05 -0.04 7.75 7.85 1dx5I1 ARG 385 H 0.11 0.66 -0.05 -0.55 8.46 8.62 1dx5I1 ARG 385 HA 0.08 0.12 1.00 -0.75 4.34 4.79 1dx5I1 ARG 385 HB2 0.08 0.08 0.12 -0.04 1.90 2.15 1dx5I1 ARG 385 HB3 0.07 0.02 0.10 -0.04 1.80 1.95 1dx5I1 ARG 385 HG2 0.07 0.03 0.00 -0.04 1.67 1.73 1dx5I1 ARG 385 HG3 0.09 -0.08 -0.23 -0.04 1.67 1.41 1dx5I1 ARG 385 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1dx5I1 ARG 385 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1dx5I1 CYS 386 H 0.06 0.18 0.15 -0.55 8.50 8.34 1dx5I1 CYS 386 HA 0.10 0.28 0.83 -0.75 4.58 5.03 1dx5I1 CYS 386 HB2 -0.03 -0.00 -0.04 -0.04 2.97 2.86 1dx5I1 CYS 386 HB3 0.08 -0.00 -0.16 -0.04 2.97 2.84 1dx5I1 GLN 387 H 0.19 0.60 0.21 -0.55 8.47 8.93 1dx5I1 GLN 387 HA 0.19 0.08 0.73 -0.75 4.36 4.61 1dx5I1 GLN 387 HB2 0.07 0.01 0.05 -0.04 2.15 2.24 1dx5I1 GLN 387 HB3 0.09 -0.01 -0.14 -0.04 2.02 1.92 1dx5I1 GLN 387 HG2 0.10 0.09 -0.09 -0.04 2.40 2.45 1dx5I1 GLN 387 HG3 0.08 0.08 -0.15 -0.04 2.39 2.37 1dx5I1 GLN 387 HE21 0.06 -0.06 0.02 -0.04 6.97 6.95 1dx5I1 GLN 387 HE22 0.06 0.09 -0.02 -0.04 7.69 7.78 1dx5I1 MET 388 H -0.03 0.08 0.10 -0.55 8.47 8.07 1dx5I1 MET 388 HA -0.96 0.16 0.60 -0.75 4.52 3.57 1dx5I1 MET 388 HB2 -0.68 -0.04 0.09 -0.04 2.15 1.48 1dx5I1 MET 388 HB3 -0.24 -0.09 0.02 -0.04 2.03 1.67 1dx5I1 MET 388 HG2 -0.44 0.07 -0.24 -0.04 2.63 1.98 1dx5I1 MET 388 HG3 -0.74 0.10 0.08 -0.04 2.56 1.95 1dx5I1 MET 388 HE3 -0.31 -0.02 -0.14 -0.04 2.10 1.59 1dx5I1 PHE 389 H -0.67 0.74 0.39 -0.55 8.34 8.24 1dx5I1 PHE 389 HA -0.15 0.12 0.73 -0.75 4.62 4.56 1dx5I1 PHE 389 HB2 -0.07 -0.01 0.05 -0.04 3.15 3.08 1dx5I1 PHE 389 HB3 -0.08 0.06 -0.16 -0.04 3.06 2.84 1dx5I1 PHE 389 HD2 -0.07 -0.01 -0.43 -0.04 7.28 6.73 1dx5I1 PHE 389 HE2 -0.03 0.07 -0.17 -0.04 7.38 7.21 1dx5I1 PHE 389 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 1dx5I1 CYS 390 H 0.08 0.33 0.10 -0.55 8.50 8.47 1dx5I1 CYS 390 HA -0.09 0.06 0.48 -0.75 4.58 4.28 1dx5I1 CYS 390 HB2 -0.53 0.12 -0.19 -0.04 2.97 2.32 1dx5I1 CYS 390 HB3 -1.19 0.03 -0.11 -0.04 2.97 1.67 1dx5I1 ASN 391 H 0.10 0.13 0.06 -0.55 8.53 8.27 1dx5I1 ASN 391 HA 0.16 0.34 0.87 -0.75 4.76 5.38 1dx5I1 ASN 391 HB2 0.10 -0.03 0.07 -0.04 2.88 2.97 1dx5I1 ASN 391 HB3 0.06 0.01 0.21 -0.04 2.79 3.03 1dx5I1 ASN 391 HD21 -0.21 0.02 -0.13 -0.04 7.03 6.67 1dx5I1 ASN 391 HD22 0.20 -0.02 -0.09 -0.04 7.74 7.78 1dx5I1 GLN 392 H 0.13 0.10 -0.12 -0.55 8.47 8.04 1dx5I1 GLN 392 HA 0.07 0.22 0.84 -0.75 4.36 4.74 1dx5I1 GLN 392 HB2 0.04 0.15 0.03 -0.04 2.15 2.33 1dx5I1 GLN 392 HB3 0.05 -0.13 0.21 -0.04 2.02 2.10 1dx5I1 GLN 392 HG2 0.04 0.07 -0.07 -0.04 2.40 2.40 1dx5I1 GLN 392 HG3 0.05 -0.16 -0.26 -0.04 2.39 1.98 1dx5I1 GLN 392 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 1dx5I1 GLN 392 HE22 0.02 -0.06 0.07 -0.04 7.69 7.68 1dx5I1 THR 393 H 0.06 0.14 0.16 -0.55 8.28 8.09 1dx5I1 THR 393 HA 0.06 0.06 0.48 -0.75 4.39 4.23 1dx5I1 THR 393 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 1dx5I1 THR 393 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 1dx5I1 ALA 394 H 0.07 0.16 -0.03 -0.55 8.40 8.05 1dx5I1 ALA 394 HA 0.14 0.39 0.73 -0.75 4.34 4.85 1dx5I1 ALA 394 HB3 0.04 -0.01 -0.14 -0.04 1.41 1.26 1dx5I1 CYS 395 H -0.05 0.66 0.29 -0.55 8.50 8.86 1dx5I1 CYS 395 HA -0.07 0.09 0.56 -0.75 4.58 4.41 1dx5I1 CYS 395 HB2 -0.26 0.01 0.02 -0.04 2.97 2.70 1dx5I1 CYS 395 HB3 -0.20 0.12 0.15 -0.04 2.97 3.00 1dx5I1 PRO 396 HA 0.00 0.07 0.62 -0.51 4.44 4.62 1dx5I1 PRO 396 HB2 -0.03 0.04 0.09 -0.04 2.28 2.34 1dx5I1 PRO 396 HB3 0.00 0.07 0.16 -0.04 2.02 2.22 1dx5I1 PRO 396 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1dx5I1 PRO 396 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1dx5I1 PRO 396 HD2 -0.09 0.12 0.23 -0.04 3.68 3.90 1dx5I1 PRO 396 HD3 -0.05 0.08 0.19 -0.04 3.65 3.83 1dx5I1 ALA 397 H 0.04 0.59 0.40 -0.55 8.40 8.87 1dx5I1 ALA 397 HA -0.05 0.10 0.56 -0.75 4.34 4.20 1dx5I1 ALA 397 HB3 0.06 -0.02 -0.15 -0.04 1.41 1.26 1dx5I1 ASP 398 H -0.03 0.57 0.24 -0.55 8.40 8.64 1dx5I1 ASP 398 HA 0.08 0.15 0.71 -0.75 4.63 4.81 1dx5I1 ASP 398 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 1dx5I1 ASP 398 HB3 0.03 -0.05 0.22 -0.04 2.70 2.85 1dx5I1 CYS 399 H 0.01 0.30 0.10 -0.55 8.50 8.37 1dx5I1 CYS 399 HA -0.01 0.28 1.09 -0.75 4.58 5.19 1dx5I1 CYS 399 HB2 -0.10 -0.01 -0.01 -0.04 2.97 2.82 1dx5I1 CYS 399 HB3 -0.13 -0.01 -0.14 -0.04 2.97 2.66 1dx5I1 ASP 400 H -0.02 0.68 0.30 -0.55 8.40 8.82 1dx5I1 ASP 400 HA -0.01 0.16 0.76 -0.75 4.63 4.78 1dx5I1 ASP 400 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1dx5I1 ASP 400 HB3 -0.01 0.04 0.24 -0.04 2.70 2.93 1dx5I1 PRO 401 HA -0.05 0.09 0.44 -0.51 4.44 4.41 1dx5I1 PRO 401 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 1dx5I1 PRO 401 HB3 -0.04 0.03 0.08 -0.04 2.02 2.04 1dx5I1 PRO 401 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1dx5I1 PRO 401 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1dx5I1 PRO 401 HD2 -0.02 0.07 0.31 -0.04 3.68 4.00 1dx5I1 PRO 401 HD3 -0.03 0.37 0.19 -0.04 3.65 4.14 1dx5I1 ASN 402 H -0.02 0.09 -0.41 -0.55 8.53 7.65 1dx5I1 ASN 402 HA -0.01 0.12 0.52 -0.75 4.76 4.63 1dx5I1 ASN 402 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 1dx5I1 ASN 402 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 1dx5I1 ASN 402 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1dx5I1 ASN 402 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1dx5I1 THR 403 H -0.02 0.41 -0.49 -0.55 8.28 7.62 1dx5I1 THR 403 HA -0.01 0.05 0.54 -0.75 4.39 4.21 1dx5I1 THR 403 HB -0.00 0.08 -0.03 -0.04 4.32 4.33 1dx5I1 THR 403 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 1dx5I1 GLN 404 H -0.02 0.12 0.04 -0.55 8.47 8.07 1dx5I1 GLN 404 HA -0.06 0.01 0.39 -0.75 4.36 3.94 1dx5I1 GLN 404 HB2 -0.02 0.02 0.11 -0.04 2.15 2.23 1dx5I1 GLN 404 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1dx5I1 GLN 404 HG2 0.01 0.02 -0.18 -0.04 2.40 2.22 1dx5I1 GLN 404 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 1dx5I1 GLN 404 HE21 0.01 -0.00 0.00 -0.04 6.97 6.93 1dx5I1 GLN 404 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1dx5I1 ALA 405 H -0.15 0.11 0.15 -0.55 8.40 7.96 1dx5I1 ALA 405 HA -0.18 -0.01 0.29 -0.75 4.34 3.68 1dx5I1 ALA 405 HB3 0.16 0.03 -0.02 -0.04 1.41 1.53 1dx5I1 SER 406 H -0.04 0.39 -0.19 -0.55 8.46 8.08 1dx5I1 SER 406 HA 0.03 0.15 0.90 -0.75 4.49 4.81 1dx5I1 SER 406 HB2 0.01 0.04 -0.02 -0.04 3.95 3.93 1dx5I1 SER 406 HB3 -0.00 0.03 0.20 -0.04 3.93 4.12 1dx5I1 CYS 407 H 0.06 0.26 0.08 -0.55 8.50 8.34 1dx5I1 CYS 407 HA 0.02 0.31 1.04 -0.75 4.58 5.20 1dx5I1 CYS 407 HB2 0.12 -0.02 -0.12 -0.04 2.97 2.92 1dx5I1 CYS 407 HB3 0.07 0.01 -0.23 -0.04 2.97 2.78 1dx5I1 GLU 408 H 0.03 0.54 0.20 -0.55 8.60 8.83 1dx5I1 GLU 408 HA 0.03 0.16 0.90 -0.75 4.29 4.63 1dx5I1 GLU 408 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 1dx5I1 GLU 408 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1dx5I1 GLU 408 HG2 0.04 0.06 -0.11 -0.04 2.34 2.28 1dx5I1 GLU 408 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1dx5I1 CYS 409 H 0.03 0.31 0.18 -0.55 8.50 8.47 1dx5I1 CYS 409 HA -0.05 0.14 0.75 -0.75 4.58 4.67 1dx5I1 CYS 409 HB2 0.06 0.00 -0.11 -0.04 2.97 2.88 1dx5I1 CYS 409 HB3 0.09 0.11 -0.21 -0.04 2.97 2.91 1dx5I1 PRO 410 HA 0.03 0.07 0.48 -0.51 4.44 4.50 1dx5I1 PRO 410 HB2 0.08 0.12 0.07 -0.04 2.28 2.51 1dx5I1 PRO 410 HB3 -0.03 0.28 0.06 -0.04 2.02 2.28 1dx5I1 PRO 410 HG2 -0.26 0.04 -0.14 -0.04 2.03 1.63 1dx5I1 PRO 410 HG3 -0.34 -0.03 -0.25 -0.04 2.03 1.36 1dx5I1 PRO 410 HD2 -0.20 0.04 0.04 -0.04 3.68 3.52 1dx5I1 PRO 410 HD3 -0.19 0.13 -0.10 -0.04 3.65 3.44 1dx5I1 GLU 411 H 0.08 0.09 0.19 -0.55 8.60 8.41 1dx5I1 GLU 411 HA 0.08 0.04 0.56 -0.75 4.29 4.21 1dx5I1 GLU 411 HB2 0.07 0.03 0.16 -0.04 2.09 2.30 1dx5I1 GLU 411 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 1dx5I1 GLU 411 HG2 0.06 0.01 0.11 -0.04 2.34 2.47 1dx5I1 GLU 411 HG3 0.06 -0.03 0.15 -0.04 2.34 2.48 1dx5I1 GLY 412 H 0.05 0.10 0.21 -0.55 8.43 8.24 1dx5I1 GLY 412 HA2 -0.07 -0.07 0.33 -0.51 4.01 3.70 1dx5I1 GLY 412 HA3 -0.06 0.33 0.56 -0.51 4.01 4.33 1dx5I1 TYR 413 H 0.16 0.40 -0.25 -0.55 8.29 8.06 1dx5I1 TYR 413 HA -0.01 0.22 0.86 -0.75 4.56 4.88 1dx5I1 TYR 413 HB2 -0.00 0.15 -0.17 -0.04 3.06 3.00 1dx5I1 TYR 413 HB3 -0.01 -0.10 -0.23 -0.04 2.98 2.60 1dx5I1 TYR 413 HD2 -0.00 0.06 -0.64 -0.04 7.15 6.52 1dx5I1 TYR 413 HE2 0.01 0.12 -0.30 -0.04 6.85 6.63 1dx5I1 ILE 414 H 0.11 0.65 0.25 -0.55 8.25 8.71 1dx5I1 ILE 414 HA 0.06 0.11 0.80 -0.75 4.18 4.40 1dx5I1 ILE 414 HB 0.03 0.00 -0.18 -0.04 1.89 1.70 1dx5I1 ILE 414 HG12 0.03 0.21 -0.04 -0.04 1.49 1.64 1dx5I1 ILE 414 HG13 0.04 -0.05 0.11 -0.04 1.21 1.26 1dx5I1 ILE 414 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1dx5I1 ILE 414 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1dx5I1 LEU 415 H 0.05 0.11 0.09 -0.55 8.37 8.07 1dx5I1 LEU 415 HA 0.04 0.11 0.43 -0.75 4.35 4.18 1dx5I1 LEU 415 HB2 0.05 0.00 0.03 -0.04 1.64 1.68 1dx5I1 LEU 415 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1dx5I1 LEU 415 HG 0.00 0.07 -0.09 -0.04 1.64 1.59 1dx5I1 LEU 415 HD13 0.11 0.00 -0.24 -0.04 0.93 0.76 1dx5I1 LEU 415 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.91 1dx5I1 ASP 416 H 0.00 0.49 0.34 -0.55 8.40 8.68 1dx5I1 ASP 416 HA -0.03 0.12 0.78 -0.75 4.63 4.75 1dx5I1 ASP 416 HB2 0.01 0.08 -0.07 -0.04 2.71 2.69 1dx5I1 ASP 416 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1dx5I1 ASP 417 H -0.05 0.13 0.13 -0.55 8.40 8.07 1dx5I1 ASP 417 HA -0.16 0.01 0.42 -0.75 4.63 4.14 1dx5I1 ASP 417 HB2 -0.04 0.02 0.11 -0.04 2.71 2.75 1dx5I1 ASP 417 HB3 -0.06 0.03 -0.03 -0.04 2.70 2.60 1dx5I1 GLY 418 H -0.23 0.12 0.19 -0.55 8.43 7.97 1dx5I1 GLY 418 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1dx5I1 GLY 418 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 1dx5I1 PHE 419 H -0.41 0.09 -0.04 -0.55 8.34 7.42 1dx5I1 PHE 419 HA 0.00 0.05 0.27 -0.75 4.62 4.19 1dx5I1 PHE 419 HB2 -0.00 0.15 -0.01 -0.04 3.15 3.25 1dx5I1 PHE 419 HB3 0.00 -0.03 0.13 -0.04 3.06 3.12 1dx5I1 PHE 419 HD2 0.00 0.04 -0.14 -0.04 7.28 7.14 1dx5I1 PHE 419 HE2 0.01 0.04 -0.01 -0.04 7.38 7.37 1dx5I1 PHE 419 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1dx5I1 ILE 420 H 0.01 0.32 -0.27 -0.55 8.25 7.77 1dx5I1 ILE 420 HA 0.03 0.08 0.99 -0.75 4.18 4.53 1dx5I1 ILE 420 HB 0.01 -0.01 -0.16 -0.04 1.89 1.70 1dx5I1 ILE 420 HG12 0.03 -0.02 -0.20 -0.04 1.49 1.26 1dx5I1 ILE 420 HG13 0.04 0.08 -0.60 -0.04 1.21 0.69 1dx5I1 ILE 420 HG23 0.01 0.01 -0.34 -0.04 0.93 0.57 1dx5I1 ILE 420 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1dx5I1 CYS 421 H -0.01 0.72 0.20 -0.55 8.50 8.87 1dx5I1 CYS 421 HA 0.07 0.14 0.55 -0.75 4.58 4.58 1dx5I1 CYS 421 HB2 -0.13 0.06 0.06 -0.04 2.97 2.92 1dx5I1 CYS 421 HB3 0.02 -0.01 -0.14 -0.04 2.97 2.80 1dx5I1 THR 422 H 0.12 0.67 0.28 -0.55 8.28 8.81 1dx5I1 THR 422 HA 0.18 0.30 1.12 -0.75 4.39 5.24 1dx5I1 THR 422 HB 0.05 -0.08 -0.09 -0.04 4.32 4.16 1dx5I1 THR 422 HG23 0.02 0.05 -0.05 -0.04 1.22 1.20 1dx5I1 ASP 423 H 0.04 0.60 0.33 -0.55 8.40 8.82 1dx5I1 ASP 423 HA -0.76 0.13 0.62 -0.75 4.63 3.87 1dx5I1 ASP 423 HB2 -0.31 0.11 0.16 -0.04 2.71 2.62 1dx5I1 ASP 423 HB3 -0.12 -0.09 0.16 -0.04 2.70 2.62 1dx5I1 ILE 424 H -0.31 0.73 0.37 -0.55 8.25 8.49 1dx5I1 ILE 424 HA -0.10 0.07 0.66 -0.75 4.18 4.07 1dx5I1 ILE 424 HB -0.19 0.03 0.11 -0.04 1.89 1.79 1dx5I1 ILE 424 HG12 -0.04 -0.00 -0.13 -0.04 1.49 1.28 1dx5I1 ILE 424 HG13 -0.09 0.07 -0.27 -0.04 1.21 0.88 1dx5I1 ILE 424 HG23 -0.14 -0.03 -0.22 -0.04 0.93 0.50 1dx5I1 ILE 424 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 1dx5I1 ASP 425 H -0.08 0.23 0.05 -0.55 8.40 8.04 1dx5I1 ASP 425 HA -0.10 0.13 0.72 -0.75 4.63 4.62 1dx5I1 ASP 425 HB2 -0.05 0.13 0.06 -0.04 2.71 2.81 1dx5I1 ASP 425 HB3 -0.05 0.03 0.21 -0.04 2.70 2.84 1dx5I1 GLU 426 H -0.24 0.42 -0.00 -0.55 8.60 8.23 1dx5I1 GLU 426 HA -0.33 0.13 0.30 -0.75 4.29 3.63 1dx5I1 GLU 426 HB2 -0.62 -0.01 -0.04 -0.04 2.09 1.37 1dx5I1 GLU 426 HB3 -1.08 -0.03 -0.11 -0.04 1.99 0.72 1dx5I1 GLU 426 HG2 -1.53 0.03 -0.09 -0.04 2.34 0.71 1dx5I1 GLU 426 HG3 -1.28 0.00 -0.11 -0.04 2.34 0.91 1dx5I1 CYS 427 H -0.12 0.05 -0.29 -0.55 8.50 7.58 1dx5I1 CYS 427 HA -0.09 0.11 0.38 -0.75 4.58 4.23 1dx5I1 CYS 427 HB2 -0.03 -0.05 0.01 -0.04 2.97 2.87 1dx5I1 CYS 427 HB3 -0.03 0.13 -0.04 -0.04 2.97 2.98 1dx5I1 GLU 428 H -0.04 0.00 -0.14 -0.55 8.60 7.88 1dx5I1 GLU 428 HA -0.01 0.09 0.36 -0.75 4.29 3.97 1dx5I1 GLU 428 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1dx5I1 GLU 428 HB3 -0.02 0.03 0.08 -0.04 1.99 2.03 1dx5I1 GLU 428 HG2 -0.01 0.06 -0.19 -0.04 2.34 2.16 1dx5I1 GLU 428 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1dx5I1 ASN 429 H -0.02 0.38 -0.27 -0.55 8.53 8.07 1dx5I1 ASN 429 HA 0.02 0.00 0.46 -0.75 4.76 4.48 1dx5I1 ASN 429 HB2 0.03 -0.01 0.03 -0.04 2.88 2.88 1dx5I1 ASN 429 HB3 0.14 -0.00 0.05 -0.04 2.79 2.94 1dx5I1 ASN 429 HD21 0.05 -0.10 -0.10 -0.04 7.03 6.85 1dx5I1 ASN 429 HD22 0.14 0.45 -0.21 -0.04 7.74 8.07 1dx5I1 GLY 430 H 0.04 0.38 -0.22 -0.55 8.43 8.09 1dx5I1 GLY 430 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1dx5I1 GLY 430 HA3 -0.01 0.16 0.57 -0.51 4.01 4.22 1dx5I1 GLY 431 H -0.05 0.17 0.09 -0.55 8.43 8.09 1dx5I1 GLY 431 HA2 -0.12 0.00 0.29 -0.51 4.01 3.67 1dx5I1 GLY 431 HA3 -0.22 0.17 0.35 -0.51 4.01 3.80 1dx5I1 PHE 432 H 0.01 0.12 -0.53 -0.55 8.34 7.39 1dx5I1 PHE 432 HA -0.10 0.20 0.72 -0.75 4.62 4.68 1dx5I1 PHE 432 HB2 -0.59 0.02 -0.14 -0.04 3.15 2.40 1dx5I1 PHE 432 HB3 -0.95 -0.02 -0.19 -0.04 3.06 1.85 1dx5I1 PHE 432 HD2 -0.11 0.09 -0.05 -0.04 7.28 7.17 1dx5I1 PHE 432 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.25 1dx5I1 PHE 432 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1dx5I1 CYS 433 H -0.03 0.15 -0.11 -0.55 8.50 7.96 1dx5I1 CYS 433 HA 0.09 0.02 0.65 -0.75 4.58 4.58 1dx5I1 CYS 433 HB2 0.15 0.10 -0.35 -0.04 2.97 2.82 1dx5I1 CYS 433 HB3 -0.04 0.00 -0.13 -0.04 2.97 2.76 1dx5I1 SER 434 H 0.03 0.00 0.07 -0.55 8.46 8.02 1dx5I1 SER 434 HA -0.01 0.19 0.71 -0.75 4.49 4.62 1dx5I1 SER 434 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 1dx5I1 SER 434 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 1dx5I1 GLY 435 H 0.02 -0.10 -0.13 -0.55 8.43 7.68 1dx5I1 GLY 435 HA2 -0.00 0.14 0.67 -0.51 4.01 4.31 1dx5I1 GLY 435 HA3 0.00 0.19 0.44 -0.51 4.01 4.13 1dx5I1 VAL 436 H -0.03 0.33 0.22 -0.55 8.24 8.21 1dx5I1 VAL 436 HA -0.07 0.12 0.63 -0.75 4.13 4.05 1dx5I1 VAL 436 HB -0.09 -0.05 0.13 -0.04 2.12 2.07 1dx5I1 VAL 436 HG13 -0.21 0.01 -0.11 -0.04 0.97 0.62 1dx5I1 VAL 436 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 1dx5I1 CYS 437 H -0.13 0.20 0.17 -0.55 8.50 8.20 1dx5I1 CYS 437 HA -0.07 0.38 1.09 -0.75 4.58 5.23 1dx5I1 CYS 437 HB2 -0.03 0.05 -0.18 -0.04 2.97 2.76 1dx5I1 CYS 437 HB3 -0.05 -0.01 0.07 -0.04 2.97 2.94 1dx5I1 HIS 438 H 0.04 0.74 0.32 -0.55 8.41 8.96 1dx5I1 HIS 438 HA 0.02 0.12 0.92 -0.75 4.63 4.94 1dx5I1 HIS 438 HB2 0.03 -0.05 0.15 -0.04 3.26 3.36 1dx5I1 HIS 438 HB3 0.02 0.08 0.04 -0.04 3.20 3.30 1dx5I1 HIS 438 HD2 0.02 -0.00 -0.10 -0.04 6.97 6.84 1dx5I1 HIS 438 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 1dx5I1 ASN 439 H 0.09 0.14 0.14 -0.55 8.53 8.36 1dx5I1 ASN 439 HA 0.08 0.04 0.68 -0.75 4.76 4.80 1dx5I1 ASN 439 HB2 0.00 -0.14 0.13 -0.04 2.88 2.83 1dx5I1 ASN 439 HB3 0.02 0.04 0.11 -0.04 2.79 2.91 1dx5I1 ASN 439 HD21 -0.06 0.09 -0.13 -0.04 7.03 6.89 1dx5I1 ASN 439 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 1dx5I1 LEU 440 H 0.03 0.52 0.40 -0.55 8.37 8.77 1dx5I1 LEU 440 HA 0.01 0.18 0.69 -0.75 4.35 4.48 1dx5I1 LEU 440 HB2 0.01 -0.08 -0.49 -0.04 1.64 1.04 1dx5I1 LEU 440 HB3 0.00 0.12 -0.14 -0.04 1.64 1.58 1dx5I1 LEU 440 HG 0.04 0.02 -0.41 -0.04 1.64 1.25 1dx5I1 LEU 440 HD13 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1dx5I1 LEU 440 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1dx5I1 PRO 441 HA -0.08 0.08 0.55 -0.51 4.44 4.48 1dx5I1 PRO 441 HB2 0.13 -0.00 0.01 -0.04 2.28 2.38 1dx5I1 PRO 441 HB3 0.14 0.13 -0.36 -0.04 2.02 1.89 1dx5I1 PRO 441 HG2 0.05 0.20 0.02 -0.04 2.03 2.26 1dx5I1 PRO 441 HG3 0.03 -0.03 -0.11 -0.04 2.03 1.87 1dx5I1 PRO 441 HD2 0.03 0.10 0.15 -0.04 3.68 3.91 1dx5I1 PRO 441 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 1dx5I1 GLY 442 H -0.34 0.22 0.19 -0.55 8.43 7.96 1dx5I1 GLY 442 HA2 -0.09 0.06 0.32 -0.51 4.01 3.79 1dx5I1 GLY 442 HA3 0.15 0.19 0.71 -0.51 4.01 4.55 1dx5I1 THR 443 H -0.03 0.17 -0.47 -0.55 8.28 7.40 1dx5I1 THR 443 HA 0.02 0.09 0.40 -0.75 4.39 4.15 1dx5I1 THR 443 HB -0.05 0.19 -0.07 -0.04 4.32 4.35 1dx5I1 THR 443 HG23 -0.06 0.01 -0.21 -0.04 1.22 0.93 1dx5I1 PHE 444 H -0.35 0.25 0.24 -0.55 8.34 7.92 1dx5I1 PHE 444 HA -0.04 0.12 0.61 -0.75 4.62 4.56 1dx5I1 PHE 444 HB2 -0.05 0.06 -0.02 -0.04 3.15 3.10 1dx5I1 PHE 444 HB3 -0.12 0.02 -0.10 -0.04 3.06 2.81 1dx5I1 PHE 444 HD2 -0.11 0.04 -0.40 -0.04 7.28 6.77 1dx5I1 PHE 444 HE2 0.00 0.11 -0.28 -0.04 7.38 7.18 1dx5I1 PHE 444 HZ 0.13 0.12 -0.48 -0.04 7.32 7.05 1dx5I1 GLU 445 H 0.16 0.84 0.32 -0.55 8.60 9.38 1dx5I1 GLU 445 HA -0.07 0.29 1.12 -0.75 4.29 4.87 1dx5I1 GLU 445 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.07 1dx5I1 GLU 445 HB3 0.16 -0.08 0.13 -0.04 1.99 2.17 1dx5I1 GLU 445 HG2 0.05 0.05 -0.24 -0.04 2.34 2.16 1dx5I1 GLU 445 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 1dx5I1 CYS 446 H -0.00 0.89 0.32 -0.55 8.50 9.16 1dx5I1 CYS 446 HA 0.09 0.24 0.99 -0.75 4.58 5.14 1dx5I1 CYS 446 HB2 0.41 -0.04 -0.14 -0.04 2.97 3.15 1dx5I1 CYS 446 HB3 0.11 0.14 0.15 -0.04 2.97 3.33 1dx5I1 ILE 447 H -0.02 0.78 0.28 -0.55 8.25 8.74 1dx5I1 ILE 447 HA 0.02 0.36 0.99 -0.75 4.18 4.79 1dx5I1 ILE 447 HB -0.03 -0.08 0.17 -0.04 1.89 1.91 1dx5I1 ILE 447 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 1dx5I1 ILE 447 HG13 0.04 0.05 -0.11 -0.04 1.21 1.15 1dx5I1 ILE 447 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.65 1dx5I1 ILE 447 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.61 1dx5I1 CYS 448 H 0.01 0.67 0.29 -0.55 8.50 8.93 1dx5I1 CYS 448 HA 0.01 0.07 0.97 -0.75 4.58 4.88 1dx5I1 CYS 448 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1dx5I1 CYS 448 HB3 0.01 0.02 0.05 -0.04 2.97 3.02 1dx5I1 GLY 449 H 0.01 0.13 0.06 -0.55 8.43 8.08 1dx5I1 GLY 449 HA2 0.01 0.15 0.82 -0.51 4.01 4.47 1dx5I1 GLY 449 HA3 0.01 0.08 0.37 -0.51 4.01 3.95 1dx5I1 PRO 450 HA 0.00 0.07 0.31 -0.51 4.44 4.32 1dx5I1 PRO 450 HB2 0.00 0.05 0.17 -0.04 2.28 2.46 1dx5I1 PRO 450 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1dx5I1 PRO 450 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1dx5I1 PRO 450 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1dx5I1 PRO 450 HD2 0.00 0.12 0.41 -0.04 3.68 4.18 1dx5I1 PRO 450 HD3 0.00 0.08 0.05 -0.04 3.65 3.74 1dx5I1 ASP 451 H 0.00 0.01 -0.10 -0.55 8.40 7.77 1dx5I1 ASP 451 HA 0.00 0.12 0.48 -0.75 4.63 4.47 1dx5I1 ASP 451 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 1dx5I1 ASP 451 HB3 0.00 -0.07 0.18 -0.04 2.70 2.77 1dx5I1 SER 452 H 0.00 0.08 0.15 -0.55 8.46 8.15 1dx5I1 SER 452 HA 0.01 0.12 0.47 -0.75 4.49 4.33 1dx5I1 SER 452 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1dx5I1 SER 452 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 1dx5I1 ALA 453 H 0.01 0.14 0.10 -0.55 8.40 8.09 1dx5I1 ALA 453 HA 0.01 0.00 0.40 -0.75 4.34 3.99 1dx5I1 ALA 453 HB3 0.01 0.05 0.00 -0.04 1.41 1.43 1dx5I1 LEU 454 H 0.01 0.49 -0.71 -0.55 8.37 7.60 1dx5I1 LEU 454 HA 0.01 0.02 0.35 -0.75 4.35 3.97 1dx5I1 LEU 454 HB2 0.02 0.14 -0.10 -0.04 1.64 1.65 1dx5I1 LEU 454 HB3 0.01 -0.03 -0.15 -0.04 1.64 1.43 1dx5I1 LEU 454 HG 0.01 0.04 -0.16 -0.04 1.64 1.48 1dx5I1 LEU 454 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.54 1dx5I1 LEU 454 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.64 1dx5I1 ALA 455 H 0.01 0.35 0.24 -0.55 8.40 8.45 1dx5I1 ALA 455 HA 0.01 0.09 0.59 -0.75 4.34 4.27 1dx5I1 ALA 455 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1dx5I1 GLY 456 H 0.01 0.17 0.17 -0.55 8.43 8.23 1dx5I1 GLY 456 HA2 0.02 0.15 0.83 -0.51 4.01 4.50 1dx5I1 GLY 456 HA3 0.02 0.00 0.34 -0.51 4.01 3.85 1dx5I1 GLN 457 H 0.00 0.83 0.31 -0.55 8.47 9.07 1dx5I1 GLN 457 HA -0.03 0.12 0.86 -0.75 4.36 4.56 1dx5I1 GLN 457 HB2 -0.01 0.06 0.08 -0.04 2.15 2.24 1dx5I1 GLN 457 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.92 1dx5I1 GLN 457 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.22 1dx5I1 GLN 457 HG3 0.01 0.03 -0.12 -0.04 2.39 2.26 1dx5I1 GLN 457 HE21 0.02 0.16 -0.02 -0.04 6.97 7.09 1dx5I1 GLN 457 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 1dx5I1 ILE 458 H -0.08 0.20 0.19 -0.55 8.25 8.01 1dx5I1 ILE 458 HA -0.21 0.25 1.10 -0.75 4.18 4.56 1dx5I1 ILE 458 HB -0.08 -0.01 0.18 -0.04 1.89 1.93 1dx5I1 ILE 458 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.36 1dx5I1 ILE 458 HG13 -0.08 0.02 -0.06 -0.04 1.21 1.05 1dx5I1 ILE 458 HG23 -0.12 -0.00 -0.13 -0.04 0.93 0.63 1dx5I1 ILE 458 HD13 -0.04 0.02 -0.34 -0.04 0.88 0.47 1dx5I1 GLY 459 H -0.82 0.75 0.35 -0.55 8.43 8.16 1dx5I1 GLY 459 HA2 -1.17 -0.08 0.39 -0.51 4.01 2.64 1dx5I1 GLY 459 HA3 -0.33 0.08 0.42 -0.51 4.01 3.67 1dx5I1 THR 460 H -0.27 0.10 -0.52 -0.55 8.28 7.04 1dx5I1 THR 460 HA 0.13 0.20 0.95 -0.75 4.39 4.91 1dx5I1 THR 460 HB 0.04 0.03 0.07 -0.04 4.32 4.42 1dx5I1 THR 460 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 1dx5I1 ASP 461 H 0.14 0.10 0.13 -0.55 8.40 8.22 1dx5I1 ASP 461 HA 0.18 0.08 0.64 -0.75 4.63 4.77 1dx5I1 ASP 461 HB2 0.13 0.25 0.09 -0.04 2.71 3.14 1dx5I1 ASP 461 HB3 0.07 -0.01 0.00 -0.04 2.70 2.72 1dx5I1 CYS 462 H 0.05 -0.02 0.04 -0.55 8.50 8.03 1dx5I1 CYS 462 HA 0.03 0.20 0.33 -0.75 4.58 4.39 1dx5I1 CYS 462 HB2 0.02 0.00 0.07 -0.04 2.97 3.02 1dx5I1 CYS 462 HB3 0.02 0.07 0.05 -0.04 2.97 3.07