============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 -28.938 25.101 42.032 -99.200 -91.000 HIS 46 0.900 -35.631 28.913 44.665 -99.200 -91.000 PHE 59 1.000 -17.520 24.916 33.513 -99.200 -91.000 TYR 73 0.840 -22.663 36.808 42.643 -99.200 -91.000 PHE 76 1.000 -30.880 36.153 40.677 -99.200 -91.000 PHE 80 1.000 -31.074 38.148 47.602 -99.200 -91.000 PHE 91 1.000 -20.741 50.980 58.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hphH1 MET 348 HA -0.00 0.00 0.24 -0.75 4.52 4.00 3hphH1 MET 348 HB2 0.00 0.07 0.07 -0.04 2.15 2.26 3hphH1 MET 348 HB3 0.01 -0.00 0.07 -0.04 2.03 2.07 3hphH1 MET 348 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 3hphH1 MET 348 HG3 -0.02 0.00 -0.34 -0.04 2.56 2.16 3hphH1 MET 348 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 3hphH1 ASP 349 H 0.04 0.25 0.14 -0.55 8.40 8.28 3hphH1 ASP 349 HA 0.09 0.12 0.64 -0.75 4.63 4.72 3hphH1 ASP 349 HB2 0.07 0.02 0.16 -0.04 2.71 2.92 3hphH1 ASP 349 HB3 0.12 0.03 -0.03 -0.04 2.70 2.78 3hphH1 SER 350 H 0.03 0.22 -0.08 -0.55 8.46 8.08 3hphH1 SER 350 HA 0.05 0.13 0.65 -0.75 4.49 4.57 3hphH1 SER 350 HB2 0.02 0.03 0.06 -0.04 3.95 4.03 3hphH1 SER 350 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3hphH1 ARG 351 H 0.00 0.10 -0.39 -0.55 8.46 7.62 3hphH1 ARG 351 HA 0.00 0.11 0.58 -0.75 4.34 4.28 3hphH1 ARG 351 HB2 -0.00 0.01 0.10 -0.04 1.90 1.96 3hphH1 ARG 351 HB3 -0.02 0.11 0.09 -0.04 1.80 1.94 3hphH1 ARG 351 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.57 3hphH1 ARG 351 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 3hphH1 ARG 351 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 3hphH1 ARG 351 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 3hphH1 LEU 352 H -0.08 0.58 -0.06 -0.55 8.37 8.26 3hphH1 LEU 352 HA -0.06 0.07 0.48 -0.75 4.35 4.09 3hphH1 LEU 352 HB2 -0.61 0.09 0.11 -0.04 1.64 1.19 3hphH1 LEU 352 HB3 -0.40 -0.04 0.01 -0.04 1.64 1.17 3hphH1 LEU 352 HG -0.16 0.09 0.04 -0.04 1.64 1.57 3hphH1 LEU 352 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.37 3hphH1 LEU 352 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3hphH1 GLN 353 H 0.05 0.34 -0.29 -0.55 8.47 8.02 3hphH1 GLN 353 HA 0.16 0.04 0.50 -0.75 4.36 4.31 3hphH1 GLN 353 HB2 0.14 0.34 0.26 -0.04 2.15 2.84 3hphH1 GLN 353 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 3hphH1 GLN 353 HG2 0.06 -0.02 -0.02 -0.04 2.40 2.38 3hphH1 GLN 353 HG3 0.11 -0.03 0.09 -0.04 2.39 2.52 3hphH1 GLN 353 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3hphH1 GLN 353 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 3hphH1 ARG 354 H 0.03 0.34 -0.42 -0.55 8.46 7.86 3hphH1 ARG 354 HA 0.02 0.05 0.45 -0.75 4.34 4.11 3hphH1 ARG 354 HB2 0.02 0.30 0.19 -0.04 1.90 2.37 3hphH1 ARG 354 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 3hphH1 ARG 354 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 3hphH1 ARG 354 HG3 0.01 0.00 0.03 -0.04 1.67 1.68 3hphH1 ARG 354 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3hphH1 ARG 354 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 3hphH1 ILE 355 H 0.03 0.36 -0.21 -0.55 8.25 7.88 3hphH1 ILE 355 HA 0.03 0.03 0.42 -0.75 4.18 3.90 3hphH1 ILE 355 HB 0.02 0.05 0.17 -0.04 1.89 2.09 3hphH1 ILE 355 HG12 0.02 -0.02 0.05 -0.04 1.49 1.51 3hphH1 ILE 355 HG13 0.01 0.02 0.04 -0.04 1.21 1.25 3hphH1 ILE 355 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 3hphH1 ILE 355 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3hphH1 HIS 356 H 0.13 0.47 -0.25 -0.55 8.41 8.22 3hphH1 HIS 356 HA -0.01 0.04 0.49 -0.75 4.63 4.40 3hphH1 HIS 356 HB2 0.01 0.07 0.15 -0.04 3.26 3.45 3hphH1 HIS 356 HB3 0.02 0.13 0.11 -0.04 3.20 3.41 3hphH1 HIS 356 HD2 -0.02 -0.01 0.11 -0.04 6.97 7.00 3hphH1 HIS 356 HE1 -0.02 -0.01 -0.18 -0.04 7.75 7.50 3hphH1 ALA 357 H 0.03 0.37 -0.28 -0.55 8.40 7.98 3hphH1 ALA 357 HA -0.13 0.02 0.48 -0.75 4.34 3.95 3hphH1 ALA 357 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3hphH1 GLU 358 H 0.00 0.62 -0.11 -0.55 8.60 8.57 3hphH1 GLU 358 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 3hphH1 GLU 358 HB2 0.01 0.16 0.20 -0.04 2.09 2.41 3hphH1 GLU 358 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.87 3hphH1 GLU 358 HG2 0.01 0.17 0.03 -0.04 2.34 2.51 3hphH1 GLU 358 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.27 3hphH1 ILE 359 H 0.01 0.47 -0.26 -0.55 8.25 7.92 3hphH1 ILE 359 HA -0.03 -0.01 0.44 -0.75 4.18 3.83 3hphH1 ILE 359 HB 0.08 0.12 0.16 -0.04 1.89 2.20 3hphH1 ILE 359 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 3hphH1 ILE 359 HG13 0.02 0.06 0.05 -0.04 1.21 1.30 3hphH1 ILE 359 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3hphH1 ILE 359 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 3hphH1 LYS 360 H -0.08 0.48 -0.13 -0.55 8.42 8.13 3hphH1 LYS 360 HA -0.09 0.03 0.23 -0.75 4.32 3.74 3hphH1 LYS 360 HB2 -0.14 0.07 0.13 -0.04 1.87 1.89 3hphH1 LYS 360 HB3 -0.10 -0.04 -0.05 -0.04 1.79 1.57 3hphH1 LYS 360 HG2 -0.13 -0.03 -0.00 -0.04 1.46 1.26 3hphH1 LYS 360 HG3 -0.18 0.00 0.03 -0.04 1.46 1.27 3hphH1 LYS 360 HD2 -0.48 0.09 -0.10 -0.04 1.69 1.17 3hphH1 LYS 360 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.36 3hphH1 LYS 360 HE2 -0.54 -0.01 -0.05 -0.04 2.99 2.34 3hphH1 LYS 360 HE3 -0.82 -0.04 -0.09 -0.04 2.99 2.00 3hphH1 ASN 361 H -0.06 0.59 -0.19 -0.55 8.53 8.33 3hphH1 ASN 361 HA -0.04 0.01 0.38 -0.75 4.76 4.36 3hphH1 ASN 361 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 3hphH1 ASN 361 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 3hphH1 ASN 361 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 3hphH1 ASN 361 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.56 3hphH1 SER 362 H -0.04 0.46 -0.30 -0.55 8.46 8.04 3hphH1 SER 362 HA -0.01 0.06 0.49 -0.75 4.49 4.27 3hphH1 SER 362 HB2 -0.01 0.07 0.25 -0.04 3.95 4.22 3hphH1 SER 362 HB3 -0.02 0.05 0.08 -0.04 3.93 4.01 3hphH1 LEU 363 H -0.08 0.38 -0.49 -0.55 8.37 7.64 3hphH1 LEU 363 HA -0.07 0.09 0.81 -0.75 4.35 4.43 3hphH1 LEU 363 HB2 -0.19 0.08 0.07 -0.04 1.64 1.57 3hphH1 LEU 363 HB3 -0.39 -0.09 0.15 -0.04 1.64 1.27 3hphH1 LEU 363 HG -0.21 0.22 -0.04 -0.04 1.64 1.58 3hphH1 LEU 363 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.32 3hphH1 LEU 363 HD23 -0.45 -0.01 -0.18 -0.04 0.89 0.22 3hphH1 LYS 364 H -0.01 0.36 -0.46 -0.55 8.42 7.75 3hphH1 LYS 364 HA 0.01 0.06 0.73 -0.75 4.32 4.36 3hphH1 LYS 364 HB2 -0.00 0.24 0.09 -0.04 1.87 2.16 3hphH1 LYS 364 HB3 0.01 -0.13 -0.06 -0.04 1.79 1.56 3hphH1 LYS 364 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.35 3hphH1 LYS 364 HG3 -0.02 0.07 -0.02 -0.04 1.46 1.45 3hphH1 LYS 364 HD2 -0.02 0.10 0.08 -0.04 1.69 1.81 3hphH1 LYS 364 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3hphH1 LYS 364 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 3hphH1 LYS 364 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3hphH1 ILE 365 H 0.04 0.18 0.16 -0.55 8.25 8.08 3hphH1 ILE 365 HA 0.08 0.08 0.20 -0.75 4.18 3.79 3hphH1 ILE 365 HB 0.03 -0.04 0.10 -0.04 1.89 1.94 3hphH1 ILE 365 HG12 0.05 -0.01 0.17 -0.04 1.49 1.66 3hphH1 ILE 365 HG13 0.05 0.01 0.06 -0.04 1.21 1.29 3hphH1 ILE 365 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 3hphH1 ILE 365 HD13 0.13 0.02 0.03 -0.04 0.88 1.03 3hphH1 ASP 366 H 0.02 0.08 -0.15 -0.55 8.40 7.80 3hphH1 ASP 366 HA 0.02 0.15 0.66 -0.75 4.63 4.70 3hphH1 ASP 366 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3hphH1 ASP 366 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 3hphH1 ASN 367 H 0.03 0.52 -0.53 -0.55 8.53 7.99 3hphH1 ASN 367 HA 0.02 0.08 0.48 -0.75 4.76 4.58 3hphH1 ASN 367 HB2 0.01 -0.05 -0.46 -0.04 2.88 2.33 3hphH1 ASN 367 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 3hphH1 ASN 367 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 3hphH1 ASN 367 HD22 0.01 0.09 0.04 -0.04 7.74 7.84 3hphH1 LEU 368 H 0.04 0.13 -0.00 -0.55 8.37 7.99 3hphH1 LEU 368 HA 0.06 0.15 0.39 -0.75 4.35 4.19 3hphH1 LEU 368 HB2 0.06 -0.03 0.16 -0.04 1.64 1.78 3hphH1 LEU 368 HB3 0.11 -0.09 -0.03 -0.04 1.64 1.59 3hphH1 LEU 368 HG 0.08 0.10 0.03 -0.04 1.64 1.81 3hphH1 LEU 368 HD13 0.06 -0.02 0.04 -0.04 0.93 0.96 3hphH1 LEU 368 HD23 0.29 -0.01 -0.18 -0.04 0.89 0.94 3hphH1 ASP 369 H 0.03 0.83 0.37 -0.55 8.40 9.08 3hphH1 ASP 369 HA 0.03 0.10 0.99 -0.75 4.63 5.00 3hphH1 ASP 369 HB2 0.01 0.24 0.10 -0.04 2.71 3.01 3hphH1 ASP 369 HB3 0.01 -0.05 0.33 -0.04 2.70 2.95 3hphH1 VAL 370 H 0.04 0.28 0.05 -0.55 8.24 8.07 3hphH1 VAL 370 HA 0.06 0.11 0.34 -0.75 4.13 3.89 3hphH1 VAL 370 HB 0.05 0.03 0.14 -0.04 2.12 2.30 3hphH1 VAL 370 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3hphH1 VAL 370 HG23 0.11 0.03 -0.02 -0.04 0.95 1.03 3hphH1 ASN 371 H 0.02 0.14 -0.04 -0.55 8.53 8.11 3hphH1 ASN 371 HA 0.02 0.07 0.45 -0.75 4.76 4.55 3hphH1 ASN 371 HB2 0.01 0.01 0.07 -0.04 2.88 2.94 3hphH1 ASN 371 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 3hphH1 ASN 371 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 3hphH1 ASN 371 HD22 0.01 0.03 0.03 -0.04 7.74 7.78 3hphH1 ARG 372 H 0.01 0.11 -0.24 -0.55 8.46 7.79 3hphH1 ARG 372 HA 0.01 0.05 0.39 -0.75 4.34 4.02 3hphH1 ARG 372 HB2 0.00 -0.02 0.10 -0.04 1.90 1.95 3hphH1 ARG 372 HB3 0.00 0.15 0.16 -0.04 1.80 2.07 3hphH1 ARG 372 HG2 -0.01 0.10 -0.15 -0.04 1.67 1.57 3hphH1 ARG 372 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 3hphH1 ARG 372 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 3hphH1 ARG 372 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 3hphH1 CYS 373 H 0.00 0.41 -0.21 -0.55 8.50 8.16 3hphH1 CYS 373 HA -0.01 0.05 0.38 -0.75 4.58 4.25 3hphH1 CYS 373 HB2 -0.04 0.09 0.07 -0.04 2.97 3.06 3hphH1 CYS 373 HB3 -0.00 0.10 0.14 -0.04 2.97 3.16 3hphH1 ILE 374 H 0.01 0.52 -0.07 -0.55 8.25 8.16 3hphH1 ILE 374 HA 0.02 0.00 0.43 -0.75 4.18 3.88 3hphH1 ILE 374 HB 0.02 0.06 0.19 -0.04 1.89 2.11 3hphH1 ILE 374 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 3hphH1 ILE 374 HG13 0.03 0.13 0.05 -0.04 1.21 1.38 3hphH1 ILE 374 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.76 3hphH1 ILE 374 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.74 3hphH1 GLU 375 H 0.01 0.66 -0.08 -0.55 8.60 8.64 3hphH1 GLU 375 HA 0.01 0.01 0.50 -0.75 4.29 4.06 3hphH1 GLU 375 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 3hphH1 GLU 375 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3hphH1 GLU 375 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 3hphH1 GLU 375 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 3hphH1 ALA 376 H 0.01 0.50 -0.19 -0.55 8.40 8.17 3hphH1 ALA 376 HA 0.02 -0.02 0.45 -0.75 4.34 4.03 3hphH1 ALA 376 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3hphH1 LEU 377 H 0.02 0.51 -0.13 -0.55 8.37 8.22 3hphH1 LEU 377 HA 0.04 0.02 0.39 -0.75 4.35 4.05 3hphH1 LEU 377 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 3hphH1 LEU 377 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.60 3hphH1 LEU 377 HG 0.01 0.17 0.01 -0.04 1.64 1.79 3hphH1 LEU 377 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 3hphH1 LEU 377 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 3hphH1 ASP 378 H 0.02 0.55 -0.15 -0.55 8.40 8.27 3hphH1 ASP 378 HA 0.01 0.05 0.62 -0.75 4.63 4.56 3hphH1 ASP 378 HB2 0.01 0.06 0.18 -0.04 2.71 2.93 3hphH1 ASP 378 HB3 0.01 -0.03 0.01 -0.04 2.70 2.64 3hphH1 GLU 379 H 0.02 0.66 -0.04 -0.55 8.60 8.69 3hphH1 GLU 379 HA 0.01 0.02 0.46 -0.75 4.29 4.03 3hphH1 GLU 379 HB2 0.01 0.13 0.15 -0.04 2.09 2.34 3hphH1 GLU 379 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 3hphH1 GLU 379 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3hphH1 GLU 379 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3hphH1 LEU 380 H 0.03 0.51 -0.17 -0.55 8.37 8.19 3hphH1 LEU 380 HA 0.05 -0.04 0.39 -0.75 4.35 4.00 3hphH1 LEU 380 HB2 0.06 0.03 0.10 -0.04 1.64 1.78 3hphH1 LEU 380 HB3 0.07 0.13 0.12 -0.04 1.64 1.92 3hphH1 LEU 380 HG 0.19 0.05 -0.19 -0.04 1.64 1.65 3hphH1 LEU 380 HD13 0.15 -0.03 0.00 -0.04 0.93 1.02 3hphH1 LEU 380 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 3hphH1 ALA 381 H 0.02 0.46 -0.21 -0.55 8.40 8.13 3hphH1 ALA 381 HA -0.03 0.02 0.46 -0.75 4.34 4.04 3hphH1 ALA 381 HB3 -0.00 0.00 0.13 -0.04 1.41 1.49 3hphH1 SER 382 H 0.01 0.30 -0.50 -0.55 8.46 7.72 3hphH1 SER 382 HA -0.01 0.03 0.33 -0.75 4.49 4.09 3hphH1 SER 382 HB2 -0.00 -0.11 0.10 -0.04 3.95 3.90 3hphH1 SER 382 HB3 0.00 0.05 0.09 -0.04 3.93 4.02 3hphH1 LEU 383 H 0.01 0.32 -0.38 -0.55 8.37 7.77 3hphH1 LEU 383 HA 0.00 0.06 0.67 -0.75 4.35 4.33 3hphH1 LEU 383 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 3hphH1 LEU 383 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.48 3hphH1 LEU 383 HG 0.01 0.29 0.02 -0.04 1.64 1.92 3hphH1 LEU 383 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 3hphH1 LEU 383 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 3hphH1 GLN 384 H 0.00 0.12 0.08 -0.55 8.47 8.12 3hphH1 GLN 384 HA -0.02 0.23 0.86 -0.75 4.36 4.68 3hphH1 GLN 384 HB2 -0.00 -0.05 0.20 -0.04 2.15 2.25 3hphH1 GLN 384 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.98 3hphH1 GLN 384 HG2 -0.02 0.07 -0.01 -0.04 2.40 2.40 3hphH1 GLN 384 HG3 -0.01 0.05 -0.08 -0.04 2.39 2.30 3hphH1 GLN 384 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3hphH1 GLN 384 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 3hphH1 VAL 385 H 0.01 0.33 -0.08 -0.55 8.24 7.95 3hphH1 VAL 385 HA 0.05 0.05 0.67 -0.75 4.13 4.15 3hphH1 VAL 385 HB 0.26 0.03 0.01 -0.04 2.12 2.38 3hphH1 VAL 385 HG13 0.13 0.02 -0.13 -0.04 0.97 0.95 3hphH1 VAL 385 HG23 0.13 0.04 -0.12 -0.04 0.95 0.96 3hphH1 THR 386 H 0.04 0.10 0.18 -0.55 8.28 8.05 3hphH1 THR 386 HA 0.01 0.27 0.74 -0.75 4.39 4.65 3hphH1 THR 386 HB -0.01 -0.04 0.17 -0.04 4.32 4.40 3hphH1 THR 386 HG23 0.00 0.07 0.03 -0.04 1.22 1.27 3hphH1 MET 387 H -0.05 0.25 0.15 -0.55 8.47 8.26 3hphH1 MET 387 HA -0.13 0.13 0.29 -0.75 4.52 4.05 3hphH1 MET 387 HB2 -0.19 0.09 0.08 -0.04 2.15 2.09 3hphH1 MET 387 HB3 -0.22 -0.01 -0.01 -0.04 2.03 1.75 3hphH1 MET 387 HG2 -1.15 -0.03 0.03 -0.04 2.63 1.44 3hphH1 MET 387 HG3 -0.92 0.05 -0.13 -0.04 2.56 1.53 3hphH1 MET 387 HE3 -0.15 -0.03 -0.07 -0.04 2.10 1.81 3hphH1 GLN 388 H -0.04 0.04 -0.23 -0.55 8.47 7.70 3hphH1 GLN 388 HA -0.03 0.17 0.59 -0.75 4.36 4.34 3hphH1 GLN 388 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 3hphH1 GLN 388 HB3 -0.00 0.06 -0.00 -0.04 2.02 2.03 3hphH1 GLN 388 HG2 -0.03 0.06 0.02 -0.04 2.40 2.41 3hphH1 GLN 388 HG3 -0.04 -0.06 0.02 -0.04 2.39 2.26 3hphH1 GLN 388 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 3hphH1 GLN 388 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 3hphH1 GLN 389 H 0.03 0.03 -0.21 -0.55 8.47 7.77 3hphH1 GLN 389 HA 0.07 0.07 0.45 -0.75 4.36 4.20 3hphH1 GLN 389 HB2 0.05 -0.02 0.19 -0.04 2.15 2.32 3hphH1 GLN 389 HB3 0.04 0.04 -0.03 -0.04 2.02 2.03 3hphH1 GLN 389 HG2 0.03 0.01 0.03 -0.04 2.40 2.42 3hphH1 GLN 389 HG3 0.03 -0.04 0.03 -0.04 2.39 2.36 3hphH1 GLN 389 HE21 0.01 0.07 0.05 -0.04 6.97 7.06 3hphH1 GLN 389 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 3hphH1 ALA 390 H 0.10 0.51 -0.21 -0.55 8.40 8.25 3hphH1 ALA 390 HA 0.13 0.05 0.35 -0.75 4.34 4.12 3hphH1 ALA 390 HB3 0.29 0.01 -0.05 -0.04 1.41 1.62 3hphH1 GLN 391 H 0.11 0.24 -0.75 -0.55 8.47 7.53 3hphH1 GLN 391 HA 0.23 0.03 0.28 -0.75 4.36 4.14 3hphH1 GLN 391 HB2 0.03 0.10 0.25 -0.04 2.15 2.49 3hphH1 GLN 391 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 3hphH1 GLN 391 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 3hphH1 GLN 391 HG3 0.04 -0.04 -0.05 -0.04 2.39 2.30 3hphH1 GLN 391 HE21 0.12 0.00 0.04 -0.04 6.97 7.09 3hphH1 GLN 391 HE22 0.06 -0.02 0.03 -0.04 7.69 7.72 3hphH1 LYS 392 H 0.09 0.27 -0.27 -0.55 8.42 7.95 3hphH1 LYS 392 HA -0.07 0.14 0.64 -0.75 4.32 4.27 3hphH1 LYS 392 HB2 -0.17 0.04 0.08 -0.04 1.87 1.79 3hphH1 LYS 392 HB3 -0.20 -0.02 0.21 -0.04 1.79 1.74 3hphH1 LYS 392 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 3hphH1 LYS 392 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.41 3hphH1 LYS 392 HD2 -0.01 -0.00 -0.32 -0.04 1.69 1.32 3hphH1 LYS 392 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3hphH1 LYS 392 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3hphH1 LYS 392 HE3 -0.06 -0.02 0.05 -0.04 2.99 2.92 3hphH1 HIS 393 H 0.05 0.58 -0.48 -0.55 8.41 8.02 3hphH1 HIS 393 HA -0.06 0.12 0.86 -0.75 4.63 4.79 3hphH1 HIS 393 HB2 -0.09 0.12 0.04 -0.04 3.26 3.30 3hphH1 HIS 393 HB3 -0.13 -0.11 0.17 -0.04 3.20 3.09 3hphH1 HIS 393 HD2 0.01 0.30 -0.08 -0.04 6.97 7.16 3hphH1 HIS 393 HE1 0.01 0.10 0.08 -0.04 7.75 7.90 3hphH1 THR 394 H -0.05 0.29 -0.01 -0.55 8.28 7.96 3hphH1 THR 394 HA -0.19 0.08 0.38 -0.75 4.39 3.90 3hphH1 THR 394 HB -0.12 0.01 0.07 -0.04 4.32 4.24 3hphH1 THR 394 HG23 -0.07 0.06 0.07 -0.04 1.22 1.23 3hphH1 GLU 395 H -0.09 0.10 -0.42 -0.55 8.60 7.64 3hphH1 GLU 395 HA -0.06 0.11 0.46 -0.75 4.29 4.05 3hphH1 GLU 395 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 3hphH1 GLU 395 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 3hphH1 GLU 395 HG2 0.17 0.03 -0.05 -0.04 2.34 2.45 3hphH1 GLU 395 HG3 0.10 -0.02 -0.03 -0.04 2.34 2.35 3hphH1 MET 396 H -0.30 0.17 -0.09 -0.55 8.47 7.71 3hphH1 MET 396 HA -1.16 0.03 0.47 -0.75 4.52 3.11 3hphH1 MET 396 HB2 -0.43 -0.02 0.13 -0.04 2.15 1.79 3hphH1 MET 396 HB3 -0.26 0.20 0.16 -0.04 2.03 2.09 3hphH1 MET 396 HG2 -0.21 -0.00 -0.24 -0.04 2.63 2.14 3hphH1 MET 396 HG3 -0.22 -0.04 0.02 -0.04 2.56 2.27 3hphH1 MET 396 HE3 -0.24 0.01 -0.05 -0.04 2.10 1.77 3hphH1 ILE 397 H -0.26 0.37 -0.18 -0.55 8.25 7.63 3hphH1 ILE 397 HA -0.14 0.02 0.41 -0.75 4.18 3.72 3hphH1 ILE 397 HB -0.26 0.04 0.11 -0.04 1.89 1.73 3hphH1 ILE 397 HG12 -0.73 0.01 -0.01 -0.04 1.49 0.72 3hphH1 ILE 397 HG13 -0.71 -0.04 -0.03 -0.04 1.21 0.39 3hphH1 ILE 397 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.73 3hphH1 ILE 397 HD13 -0.66 0.01 -0.09 -0.04 0.88 0.10 3hphH1 THR 398 H -0.12 0.47 -0.30 -0.55 8.28 7.78 3hphH1 THR 398 HA -0.05 0.01 0.52 -0.75 4.39 4.11 3hphH1 THR 398 HB -0.05 0.17 0.23 -0.04 4.32 4.63 3hphH1 THR 398 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 3hphH1 THR 399 H -0.09 0.48 -0.06 -0.55 8.28 8.06 3hphH1 THR 399 HA -0.00 0.01 0.55 -0.75 4.39 4.19 3hphH1 THR 399 HB 0.00 0.13 0.18 -0.04 4.32 4.59 3hphH1 THR 399 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 3hphH1 LEU 400 H -0.05 0.56 -0.07 -0.55 8.37 8.26 3hphH1 LEU 400 HA -0.00 -0.02 0.36 -0.75 4.35 3.93 3hphH1 LEU 400 HB2 0.10 0.19 0.12 -0.04 1.64 2.00 3hphH1 LEU 400 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 3hphH1 LEU 400 HG -0.00 0.11 -0.00 -0.04 1.64 1.70 3hphH1 LEU 400 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.93 3hphH1 LEU 400 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 3hphH1 LYS 401 H -0.12 0.49 -0.26 -0.55 8.42 7.98 3hphH1 LYS 401 HA -0.58 -0.01 0.40 -0.75 4.32 3.38 3hphH1 LYS 401 HB2 -0.52 0.03 0.11 -0.04 1.87 1.45 3hphH1 LYS 401 HB3 -0.19 0.18 0.20 -0.04 1.79 1.94 3hphH1 LYS 401 HG2 -0.21 -0.01 -0.14 -0.04 1.46 1.06 3hphH1 LYS 401 HG3 -0.56 -0.04 0.01 -0.04 1.46 0.83 3hphH1 LYS 401 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 3hphH1 LYS 401 HD3 -0.09 0.00 0.01 -0.04 1.68 1.56 3hphH1 LYS 401 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3hphH1 LYS 401 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 3hphH1 LYS 402 H -0.09 0.53 -0.11 -0.55 8.42 8.20 3hphH1 LYS 402 HA -0.05 -0.01 0.30 -0.75 4.32 3.80 3hphH1 LYS 402 HB2 -0.03 0.00 0.13 -0.04 1.87 1.92 3hphH1 LYS 402 HB3 -0.03 0.12 0.21 -0.04 1.79 2.05 3hphH1 LYS 402 HG2 0.01 -0.05 -0.13 -0.04 1.46 1.25 3hphH1 LYS 402 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 3hphH1 LYS 402 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3hphH1 LYS 402 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 3hphH1 LYS 402 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.82 3hphH1 LYS 402 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.92 3hphH1 ILE 403 H -0.05 0.50 -0.29 -0.55 8.25 7.87 3hphH1 ILE 403 HA 0.06 0.03 0.27 -0.75 4.18 3.78 3hphH1 ILE 403 HB -0.06 -0.09 0.12 -0.04 1.89 1.81 3hphH1 ILE 403 HG12 -0.04 0.27 0.07 -0.04 1.49 1.75 3hphH1 ILE 403 HG13 -0.01 0.03 -0.14 -0.04 1.21 1.05 3hphH1 ILE 403 HG23 -0.16 0.01 -0.04 -0.04 0.93 0.70 3hphH1 ILE 403 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 3hphH1 ARG 404 H -0.03 0.50 -0.42 -0.55 8.46 7.96 3hphH1 ARG 404 HA 0.02 0.08 0.65 -0.75 4.34 4.33 3hphH1 ARG 404 HB2 -0.05 0.09 0.06 -0.04 1.90 1.96 3hphH1 ARG 404 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.78 3hphH1 ARG 404 HG2 -0.01 -0.11 -0.03 -0.04 1.67 1.48 3hphH1 ARG 404 HG3 -0.05 0.10 -0.04 -0.04 1.67 1.65 3hphH1 ARG 404 HD2 -0.40 -0.10 0.03 -0.04 3.22 2.71 3hphH1 ARG 404 HD3 -0.20 0.32 0.16 -0.04 3.22 3.46 3hphH1 ARG 405 H 0.03 0.35 -0.14 -0.55 8.46 8.15 3hphH1 ARG 405 HA 0.03 0.21 0.82 -0.75 4.34 4.64 3hphH1 ARG 405 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 3hphH1 ARG 405 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 3hphH1 ARG 405 HG2 -0.01 -0.05 -0.15 -0.04 1.67 1.42 3hphH1 ARG 405 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 3hphH1 ARG 405 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3hphH1 ARG 405 HD3 0.00 0.04 -0.08 -0.04 3.22 3.14 3hphH1 PHE 406 H 0.19 0.32 -0.42 -0.55 8.34 7.87 3hphH1 PHE 406 HA -0.01 0.05 0.58 -0.75 4.62 4.48 3hphH1 PHE 406 HB2 -0.01 0.02 0.12 -0.04 3.15 3.24 3hphH1 PHE 406 HB3 -0.00 0.09 0.18 -0.04 3.06 3.29 3hphH1 PHE 406 HD2 -0.00 0.00 0.02 -0.04 7.28 7.26 3hphH1 PHE 406 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 3hphH1 PHE 406 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 3hphH1 LYS 407 H -0.18 0.30 0.21 -0.55 8.42 8.20 3hphH1 LYS 407 HA -0.07 0.08 -0.05 -0.75 4.32 3.53 3hphH1 LYS 407 HB2 -0.13 -0.01 0.11 -0.04 1.87 1.80 3hphH1 LYS 407 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.70 3hphH1 LYS 407 HG2 -0.04 0.14 -0.02 -0.04 1.46 1.51 3hphH1 LYS 407 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.43 3hphH1 LYS 407 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 3hphH1 LYS 407 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 3hphH1 LYS 407 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 3hphH1 LYS 407 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 3hphH1 VAL 408 H -0.70 0.04 -0.66 -0.55 8.24 6.38 3hphH1 VAL 408 HA -0.19 0.11 0.42 -0.75 4.13 3.72 3hphH1 VAL 408 HB -1.05 0.01 -0.02 -0.04 2.12 1.02 3hphH1 VAL 408 HG13 -0.10 -0.00 0.01 -0.04 0.97 0.84 3hphH1 VAL 408 HG23 -0.38 -0.00 -0.02 -0.04 0.95 0.51 3hphH1 SER 409 H -0.04 0.50 -0.16 -0.55 8.46 8.21 3hphH1 SER 409 HA 0.02 0.16 0.77 -0.75 4.49 4.68 3hphH1 SER 409 HB2 0.12 0.11 -0.06 -0.04 3.95 4.08 3hphH1 SER 409 HB3 0.23 0.04 0.09 -0.04 3.93 4.25 3hphH1 GLN 410 H 0.01 0.23 0.07 -0.55 8.47 8.24 3hphH1 GLN 410 HA 0.02 0.15 0.34 -0.75 4.36 4.11 3hphH1 GLN 410 HB2 0.01 -0.05 0.13 -0.04 2.15 2.19 3hphH1 GLN 410 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3hphH1 GLN 410 HG2 -0.00 0.02 0.06 -0.04 2.40 2.43 3hphH1 GLN 410 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 3hphH1 GLN 410 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 3hphH1 GLN 410 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 3hphH1 VAL 411 H 0.03 0.07 -0.13 -0.55 8.24 7.67 3hphH1 VAL 411 HA 0.03 0.12 0.40 -0.75 4.13 3.92 3hphH1 VAL 411 HB 0.03 -0.03 0.04 -0.04 2.12 2.13 3hphH1 VAL 411 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 3hphH1 VAL 411 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 3hphH1 ILE 412 H 0.07 0.08 -0.20 -0.55 8.25 7.65 3hphH1 ILE 412 HA 0.05 0.02 0.46 -0.75 4.18 3.94 3hphH1 ILE 412 HB 0.17 0.09 0.13 -0.04 1.89 2.24 3hphH1 ILE 412 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 3hphH1 ILE 412 HG13 0.06 -0.11 0.01 -0.04 1.21 1.13 3hphH1 ILE 412 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 3hphH1 ILE 412 HD13 0.08 0.02 0.02 -0.04 0.88 0.95 3hphH1 MET 413 H 0.08 0.42 -0.20 -0.55 8.47 8.22 3hphH1 MET 413 HA 0.06 0.16 0.49 -0.75 4.52 4.48 3hphH1 MET 413 HB2 0.04 0.05 0.12 -0.04 2.15 2.32 3hphH1 MET 413 HB3 0.04 0.02 0.04 -0.04 2.03 2.09 3hphH1 MET 413 HG2 0.07 0.03 -0.41 -0.04 2.63 2.28 3hphH1 MET 413 HG3 0.11 0.10 -0.10 -0.04 2.56 2.63 3hphH1 MET 413 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3hphH1 GLU 414 H 0.04 0.26 -0.28 -0.55 8.60 8.07 3hphH1 GLU 414 HA 0.03 0.09 0.51 -0.75 4.29 4.17 3hphH1 GLU 414 HB2 0.02 0.11 0.14 -0.04 2.09 2.31 3hphH1 GLU 414 HB3 0.02 0.03 0.14 -0.04 1.99 2.15 3hphH1 GLU 414 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 3hphH1 GLU 414 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 3hphH1 LYS 415 H 0.03 0.49 0.01 -0.55 8.42 8.40 3hphH1 LYS 415 HA 0.03 0.06 0.51 -0.75 4.32 4.16 3hphH1 LYS 415 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 3hphH1 LYS 415 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 3hphH1 LYS 415 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 3hphH1 LYS 415 HG3 0.02 0.16 0.08 -0.04 1.46 1.68 3hphH1 LYS 415 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.61 3hphH1 LYS 415 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 3hphH1 LYS 415 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3hphH1 LYS 415 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 3hphH1 SER 416 H 0.04 0.54 -0.06 -0.55 8.46 8.43 3hphH1 SER 416 HA 0.07 -0.03 0.51 -0.75 4.49 4.28 3hphH1 SER 416 HB2 0.04 0.11 0.09 -0.04 3.95 4.14 3hphH1 SER 416 HB3 0.03 0.09 -0.13 -0.04 3.93 3.87 3hphH1 THR 417 H 0.05 0.46 -0.25 -0.55 8.28 7.99 3hphH1 THR 417 HA 0.10 -0.01 0.32 -0.75 4.39 4.04 3hphH1 THR 417 HB 0.04 0.10 0.20 -0.04 4.32 4.62 3hphH1 THR 417 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 3hphH1 MET 418 H 0.05 0.46 -0.17 -0.55 8.47 8.26 3hphH1 MET 418 HA 0.03 -0.01 0.44 -0.75 4.52 4.22 3hphH1 MET 418 HB2 0.02 0.01 0.13 -0.04 2.15 2.26 3hphH1 MET 418 HB3 0.02 0.06 0.19 -0.04 2.03 2.27 3hphH1 MET 418 HG2 -0.01 -0.05 -0.00 -0.04 2.63 2.53 3hphH1 MET 418 HG3 -0.00 -0.03 0.00 -0.04 2.56 2.49 3hphH1 MET 418 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 3hphH1 LEU 419 H 0.06 0.75 -0.07 -0.55 8.37 8.56 3hphH1 LEU 419 HA -0.04 0.01 0.42 -0.75 4.35 3.99 3hphH1 LEU 419 HB2 0.11 0.11 0.23 -0.04 1.64 2.05 3hphH1 LEU 419 HB3 0.20 -0.10 -0.00 -0.04 1.64 1.70 3hphH1 LEU 419 HG 0.03 0.01 0.06 -0.04 1.64 1.70 3hphH1 LEU 419 HD13 0.07 0.03 -0.02 -0.04 0.93 0.97 3hphH1 LEU 419 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3hphH1 TYR 420 H 0.22 0.86 -0.04 -0.55 8.29 8.79 3hphH1 TYR 420 HA 0.19 -0.04 0.41 -0.75 4.56 4.37 3hphH1 TYR 420 HB2 0.05 -0.03 -0.09 -0.04 3.06 2.95 3hphH1 TYR 420 HB3 0.04 0.12 0.04 -0.04 2.98 3.13 3hphH1 TYR 420 HD2 0.01 0.04 -0.06 -0.04 7.15 7.09 3hphH1 TYR 420 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.71 3hphH1 ASN 421 H 0.13 0.68 -0.03 -0.55 8.53 8.76 3hphH1 ASN 421 HA -0.12 -0.04 0.48 -0.75 4.76 4.34 3hphH1 ASN 421 HB2 0.02 0.14 0.15 -0.04 2.88 3.14 3hphH1 ASN 421 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.72 3hphH1 ASN 421 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.96 3hphH1 ASN 421 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.64 3hphH1 LYS 422 H -0.06 0.51 -0.32 -0.55 8.42 8.00 3hphH1 LYS 422 HA -0.10 -0.01 0.39 -0.75 4.32 3.85 3hphH1 LYS 422 HB2 -0.14 0.01 0.12 -0.04 1.87 1.81 3hphH1 LYS 422 HB3 -0.28 0.19 0.23 -0.04 1.79 1.89 3hphH1 LYS 422 HG2 -0.48 -0.04 -0.29 -0.04 1.46 0.61 3hphH1 LYS 422 HG3 -0.19 -0.06 0.01 -0.04 1.46 1.18 3hphH1 LYS 422 HD2 -0.19 0.01 0.03 -0.04 1.69 1.49 3hphH1 LYS 422 HD3 -0.45 0.01 0.01 -0.04 1.68 1.21 3hphH1 LYS 422 HE2 -0.23 -0.04 0.02 -0.04 2.99 2.70 3hphH1 LYS 422 HE3 -0.15 -0.06 0.01 -0.04 2.99 2.75 3hphH1 PHE 423 H -0.08 0.54 -0.01 -0.55 8.34 8.24 3hphH1 PHE 423 HA 0.07 -0.01 0.46 -0.75 4.62 4.39 3hphH1 PHE 423 HB2 -0.13 0.11 0.17 -0.04 3.15 3.26 3hphH1 PHE 423 HB3 -0.14 -0.07 -0.02 -0.04 3.06 2.79 3hphH1 PHE 423 HD2 0.09 0.01 -0.07 -0.04 7.28 7.27 3hphH1 PHE 423 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.25 3hphH1 PHE 423 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 3hphH1 LYS 424 H -0.22 0.86 -0.05 -0.55 8.42 8.46 3hphH1 LYS 424 HA -0.21 -0.04 0.35 -0.75 4.32 3.66 3hphH1 LYS 424 HB2 -0.79 -0.01 0.05 -0.04 1.87 1.07 3hphH1 LYS 424 HB3 -0.26 0.12 0.21 -0.04 1.79 1.82 3hphH1 LYS 424 HG2 -0.10 -0.01 -0.04 -0.04 1.46 1.27 3hphH1 LYS 424 HG3 -0.08 -0.01 -0.24 -0.04 1.46 1.09 3hphH1 LYS 424 HD2 -0.08 -0.04 -0.00 -0.04 1.69 1.53 3hphH1 LYS 424 HD3 -0.26 -0.01 -0.02 -0.04 1.68 1.36 3hphH1 LYS 424 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 3hphH1 LYS 424 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3hphH1 ASN 425 H -0.05 0.58 -0.22 -0.55 8.53 8.30 3hphH1 ASN 425 HA 0.01 0.02 0.29 -0.75 4.76 4.32 3hphH1 ASN 425 HB2 -0.03 0.13 0.12 -0.04 2.88 3.07 3hphH1 ASN 425 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.66 3hphH1 ASN 425 HD21 -0.02 -0.11 -0.01 -0.04 7.03 6.85 3hphH1 ASN 425 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.63 3hphH1 MET 426 H 0.05 0.52 -0.11 -0.55 8.47 8.39 3hphH1 MET 426 HA 0.02 0.02 0.43 -0.75 4.52 4.24 3hphH1 MET 426 HB2 0.03 0.18 0.16 -0.04 2.15 2.48 3hphH1 MET 426 HB3 0.27 0.05 0.15 -0.04 2.03 2.46 3hphH1 MET 426 HG2 -0.03 -0.10 -0.11 -0.04 2.63 2.35 3hphH1 MET 426 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 3hphH1 MET 426 HE3 -0.08 0.02 -0.04 -0.04 2.10 1.95 3hphH1 PHE 427 H 0.41 0.61 -0.18 -0.55 8.34 8.64 3hphH1 PHE 427 HA 0.02 -0.06 0.42 -0.75 4.62 4.25 3hphH1 PHE 427 HB2 -0.00 0.25 0.13 -0.04 3.15 3.49 3hphH1 PHE 427 HB3 0.00 -0.06 -0.02 -0.04 3.06 2.94 3hphH1 PHE 427 HD2 0.05 0.10 0.04 -0.04 7.28 7.43 3hphH1 PHE 427 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.31 3hphH1 PHE 427 HZ -0.00 -0.02 -0.33 -0.04 7.32 6.93 3hphH1 LEU 428 H 0.11 0.35 -0.36 -0.55 8.37 7.93 3hphH1 LEU 428 HA 0.06 -0.00 0.55 -0.75 4.35 4.20 3hphH1 LEU 428 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 3hphH1 LEU 428 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 3hphH1 LEU 428 HG 0.02 -0.02 0.14 -0.04 1.64 1.74 3hphH1 LEU 428 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3hphH1 LEU 428 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3hphH1 VAL 429 H 0.02 0.17 -0.97 -0.55 8.24 6.92 3hphH1 VAL 429 HA 0.01 0.06 0.56 -0.75 4.13 4.00 3hphH1 VAL 429 HB 0.00 0.24 0.00 -0.04 2.12 2.33 3hphH1 VAL 429 HG13 -0.01 -0.05 0.10 -0.04 0.97 0.97 3hphH1 VAL 429 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 3hphH1 GLY 430 H -0.00 0.15 -0.04 -0.55 8.43 7.99 3hphH1 GLY 430 HA2 -0.08 -0.06 0.21 -0.51 4.01 3.57 3hphH1 GLY 430 HA3 -0.04 0.01 0.37 -0.51 4.01 3.84 3hphH1 GLU 431 H -0.07 0.04 0.13 -0.55 8.60 8.15 3hphH1 GLU 431 HA -0.03 0.14 0.14 -0.75 4.29 3.79 3hphH1 SER 434 HA 0.02 -0.03 0.28 -0.75 4.49 4.00 3hphH1 SER 434 HB2 0.03 -0.14 0.09 -0.04 3.95 3.90 3hphH1 SER 434 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 3hphH1 VAL 435 H 0.03 0.14 0.15 -0.55 8.24 8.01 3hphH1 VAL 435 HA 0.03 0.15 0.50 -0.75 4.13 4.05 3hphH1 VAL 435 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 3hphH1 VAL 435 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 3hphH1 VAL 435 HG23 0.03 0.02 0.08 -0.04 0.95 1.03 3hphH1 LEU 436 H 0.08 0.12 0.02 -0.55 8.37 8.04 3hphH1 LEU 436 HA 0.27 0.06 0.37 -0.75 4.35 4.30 3hphH1 LEU 436 HB2 0.07 0.00 0.09 -0.04 1.64 1.77 3hphH1 LEU 436 HB3 0.06 -0.00 0.04 -0.04 1.64 1.70 3hphH1 LEU 436 HG 0.07 0.04 -0.20 -0.04 1.64 1.51 3hphH1 LEU 436 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 3hphH1 LEU 436 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 3hphH1 GLU 437 H 0.06 0.10 -0.72 -0.55 8.60 7.49 3hphH1 GLU 437 HA 0.06 0.07 0.49 -0.75 4.29 4.15 3hphH1 GLU 437 HB2 0.03 -0.07 -0.02 -0.04 2.09 1.99 3hphH1 GLU 437 HB3 0.03 0.37 0.07 -0.04 1.99 2.42 3hphH1 GLU 437 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.18 3hphH1 GLU 437 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 3hphH1 VAL 438 H 0.03 0.23 -0.08 -0.55 8.24 7.87 3hphH1 VAL 438 HA -0.00 0.06 0.34 -0.75 4.13 3.77 3hphH1 VAL 438 HB -0.00 0.01 0.24 -0.04 2.12 2.32 3hphH1 VAL 438 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 3hphH1 VAL 438 HG23 0.01 0.09 0.09 -0.04 0.95 1.10 3hphH1 LEU 439 H -0.04 0.31 -0.01 -0.55 8.37 8.08 3hphH1 LEU 439 HA -0.16 0.24 0.87 -0.75 4.35 4.55 3hphH1 LEU 439 HB2 -0.45 -0.01 0.11 -0.04 1.64 1.25 3hphH1 LEU 439 HB3 -0.17 0.00 0.01 -0.04 1.64 1.44 3hphH1 LEU 439 HG -0.08 0.09 0.06 -0.04 1.64 1.67 3hphH1 LEU 439 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.53 3hphH1 LEU 439 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 3hphH1 PHE 440 H 0.05 0.16 -0.40 -0.55 8.34 7.60 3hphH1 PHE 440 HA 0.00 0.14 0.44 -0.75 4.62 4.44 3hphH1 PHE 440 HB2 0.01 0.22 0.15 -0.04 3.15 3.48 3hphH1 PHE 440 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 3hphH1 PHE 440 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 3hphH1 PHE 440 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.27 3hphH1 PHE 440 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22