============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 9 0.900 20.474 13.313 58.492 -99.200 -91.000 HIS 43 0.900 24.571 11.118 65.336 -99.200 -91.000 PHE 56 1.000 14.975 24.510 50.229 -99.200 -91.000 TYR 70 0.840 28.791 23.765 57.325 -99.200 -91.000 PHE 73 1.000 27.057 20.661 64.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpgG1 MET 348 HA 0.01 0.01 0.24 -0.75 4.52 4.03 3hpgG1 MET 348 HB2 0.02 0.08 0.10 -0.04 2.15 2.30 3hpgG1 MET 348 HB3 0.03 -0.02 0.06 -0.04 2.03 2.06 3hpgG1 MET 348 HG2 0.03 0.04 0.02 -0.04 2.63 2.68 3hpgG1 MET 348 HG3 0.05 -0.05 -0.22 -0.04 2.56 2.30 3hpgG1 MET 348 HE3 0.01 0.02 0.07 -0.04 2.10 2.16 3hpgG1 ASP 349 H 0.04 0.27 0.16 -0.55 8.40 8.33 3hpgG1 ASP 349 HA 0.24 0.13 0.65 -0.75 4.63 4.89 3hpgG1 ASP 349 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 3hpgG1 ASP 349 HB3 0.06 0.01 0.10 -0.04 2.70 2.82 3hpgG1 SER 350 H 0.03 0.18 -0.02 -0.55 8.46 8.11 3hpgG1 SER 350 HA 0.03 0.16 0.71 -0.75 4.49 4.64 3hpgG1 SER 350 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 3hpgG1 SER 350 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 3hpgG1 ARG 351 H -0.01 0.09 -0.31 -0.55 8.46 7.67 3hpgG1 ARG 351 HA -0.02 0.11 0.50 -0.75 4.34 4.18 3hpgG1 ARG 351 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 3hpgG1 ARG 351 HB3 -0.02 0.10 0.11 -0.04 1.80 1.95 3hpgG1 ARG 351 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.42 3hpgG1 ARG 351 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 3hpgG1 ARG 351 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 3hpgG1 ARG 351 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.23 3hpgG1 LEU 352 H -0.13 0.40 -0.13 -0.55 8.37 7.97 3hpgG1 LEU 352 HA -0.11 0.14 0.47 -0.75 4.35 4.09 3hpgG1 LEU 352 HB2 -0.67 0.07 0.09 -0.04 1.64 1.09 3hpgG1 LEU 352 HB3 -0.50 -0.01 -0.02 -0.04 1.64 1.07 3hpgG1 LEU 352 HG -0.08 -0.00 0.02 -0.04 1.64 1.54 3hpgG1 LEU 352 HD13 0.01 0.03 0.01 -0.04 0.93 0.93 3hpgG1 LEU 352 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3hpgG1 GLN 353 H -0.18 0.19 -0.46 -0.55 8.47 7.47 3hpgG1 GLN 353 HA -0.02 0.03 0.41 -0.75 4.36 4.02 3hpgG1 GLN 353 HB2 0.04 0.25 0.20 -0.04 2.15 2.60 3hpgG1 GLN 353 HB3 0.01 0.11 0.05 -0.04 2.02 2.14 3hpgG1 GLN 353 HG2 0.05 -0.02 0.01 -0.04 2.40 2.40 3hpgG1 GLN 353 HG3 0.09 -0.04 0.09 -0.04 2.39 2.49 3hpgG1 GLN 353 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 3hpgG1 GLN 353 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 3hpgG1 ARG 354 H -0.03 0.29 -0.66 -0.55 8.46 7.50 3hpgG1 ARG 354 HA 0.00 0.06 0.71 -0.75 4.34 4.36 3hpgG1 ARG 354 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.90 3hpgG1 ARG 354 HB3 -0.01 0.18 0.16 -0.04 1.80 2.09 3hpgG1 ARG 354 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.48 3hpgG1 ARG 354 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 3hpgG1 ARG 354 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3hpgG1 ARG 354 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 3hpgG1 ILE 355 H -0.02 0.40 0.03 -0.55 8.25 8.11 3hpgG1 ILE 355 HA 0.00 0.07 0.62 -0.75 4.18 4.11 3hpgG1 ILE 355 HB -0.01 0.02 0.09 -0.04 1.89 1.95 3hpgG1 ILE 355 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 3hpgG1 ILE 355 HG13 -0.01 0.16 0.10 -0.04 1.21 1.41 3hpgG1 ILE 355 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 3hpgG1 ILE 355 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.80 3hpgG1 HIS 356 H 0.07 0.26 -0.38 -0.55 8.41 7.81 3hpgG1 HIS 356 HA -0.03 0.13 0.52 -0.75 4.63 4.49 3hpgG1 HIS 356 HB2 -0.06 0.10 0.07 -0.04 3.26 3.33 3hpgG1 HIS 356 HB3 -0.04 0.07 0.04 -0.04 3.20 3.24 3hpgG1 HIS 356 HD2 -0.03 0.09 0.03 -0.04 6.97 7.02 3hpgG1 HIS 356 HE1 -0.01 -0.01 -0.16 -0.04 7.75 7.53 3hpgG1 ALA 357 H 0.01 0.29 -0.17 -0.55 8.40 7.98 3hpgG1 ALA 357 HA -0.18 -0.00 0.40 -0.75 4.34 3.81 3hpgG1 ALA 357 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3hpgG1 GLU 358 H -0.03 0.40 -0.43 -0.55 8.60 8.00 3hpgG1 GLU 358 HA -0.04 0.01 0.43 -0.75 4.29 3.94 3hpgG1 GLU 358 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 3hpgG1 GLU 358 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.90 3hpgG1 GLU 358 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 3hpgG1 GLU 358 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 3hpgG1 ILE 359 H -0.05 0.34 -0.39 -0.55 8.25 7.60 3hpgG1 ILE 359 HA -0.04 0.00 0.33 -0.75 4.18 3.72 3hpgG1 ILE 359 HB -0.04 0.09 0.08 -0.04 1.89 1.98 3hpgG1 ILE 359 HG12 0.00 -0.10 -0.10 -0.04 1.49 1.26 3hpgG1 ILE 359 HG13 0.00 0.37 0.12 -0.04 1.21 1.67 3hpgG1 ILE 359 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3hpgG1 ILE 359 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 3hpgG1 LYS 360 H -0.17 0.41 -0.24 -0.55 8.42 7.87 3hpgG1 LYS 360 HA -0.12 0.08 0.50 -0.75 4.32 4.03 3hpgG1 LYS 360 HB2 -0.21 0.06 0.12 -0.04 1.87 1.80 3hpgG1 LYS 360 HB3 -0.13 -0.04 -0.05 -0.04 1.79 1.52 3hpgG1 LYS 360 HG2 -0.15 -0.02 -0.04 -0.04 1.46 1.21 3hpgG1 LYS 360 HG3 -0.28 0.03 -0.07 -0.04 1.46 1.10 3hpgG1 LYS 360 HD2 -0.29 -0.03 -0.09 -0.04 1.69 1.24 3hpgG1 LYS 360 HD3 -0.95 0.02 -0.18 -0.04 1.68 0.54 3hpgG1 LYS 360 HE2 -0.16 0.02 -0.03 -0.04 2.99 2.78 3hpgG1 LYS 360 HE3 -0.10 -0.02 -0.05 -0.04 2.99 2.78 3hpgG1 ASN 361 H -0.09 0.63 0.04 -0.55 8.53 8.57 3hpgG1 ASN 361 HA -0.04 -0.05 0.32 -0.75 4.76 4.23 3hpgG1 ASN 361 HB2 -0.04 0.11 0.09 -0.04 2.88 3.00 3hpgG1 ASN 361 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 3hpgG1 ASN 361 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 3hpgG1 ASN 361 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 3hpgG1 SER 362 H -0.05 0.31 -0.86 -0.55 8.46 7.31 3hpgG1 SER 362 HA -0.02 0.08 0.56 -0.75 4.49 4.36 3hpgG1 SER 362 HB2 -0.01 -0.11 0.04 -0.04 3.95 3.84 3hpgG1 SER 362 HB3 -0.02 0.07 -0.07 -0.04 3.93 3.87 3hpgG1 LEU 363 H -0.06 0.67 -0.27 -0.55 8.37 8.16 3hpgG1 LEU 363 HA -0.02 0.10 0.88 -0.75 4.35 4.55 3hpgG1 LEU 363 HB2 -0.13 0.13 0.10 -0.04 1.64 1.70 3hpgG1 LEU 363 HB3 -0.18 -0.10 0.11 -0.04 1.64 1.43 3hpgG1 LEU 363 HG -0.12 0.07 -0.23 -0.04 1.64 1.32 3hpgG1 LEU 363 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.49 3hpgG1 LEU 363 HD23 -0.22 -0.02 -0.06 -0.04 0.89 0.56 3hpgG1 LYS 364 H -0.03 0.20 -0.22 -0.55 8.42 7.82 3hpgG1 LYS 364 HA -0.01 0.03 0.50 -0.75 4.32 4.09 3hpgG1 LYS 364 HB2 -0.01 0.07 -0.10 -0.04 1.87 1.79 3hpgG1 LYS 364 HB3 -0.01 -0.13 0.02 -0.04 1.79 1.63 3hpgG1 LYS 364 HG2 -0.03 0.18 0.06 -0.04 1.46 1.62 3hpgG1 LYS 364 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 3hpgG1 LYS 364 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 3hpgG1 LYS 364 HD3 -0.04 0.05 -0.14 -0.04 1.68 1.52 3hpgG1 LYS 364 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.80 3hpgG1 LYS 364 HE3 -0.04 -0.01 -0.23 -0.04 2.99 2.66 3hpgG1 ILE 365 H 0.01 0.10 0.12 -0.55 8.25 7.92 3hpgG1 ILE 365 HA 0.03 0.19 0.44 -0.75 4.18 4.10 3hpgG1 ILE 365 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3hpgG1 ILE 365 HG12 0.05 0.03 0.02 -0.04 1.49 1.54 3hpgG1 ILE 365 HG13 0.03 0.04 0.00 -0.04 1.21 1.24 3hpgG1 ILE 365 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 3hpgG1 ILE 365 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 3hpgG1 ASP 366 H 0.01 0.08 -0.03 -0.55 8.40 7.92 3hpgG1 ASP 366 HA 0.01 0.13 0.49 -0.75 4.63 4.50 3hpgG1 ASP 366 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 3hpgG1 ASP 366 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 3hpgG1 ASN 367 H 0.01 0.17 -1.35 -0.55 8.53 6.81 3hpgG1 ASN 367 HA 0.01 0.08 0.47 -0.75 4.76 4.57 3hpgG1 ASN 367 HB2 0.00 -0.07 -0.64 -0.04 2.88 2.13 3hpgG1 ASN 367 HB3 0.00 0.05 -0.09 -0.04 2.79 2.72 3hpgG1 ASN 367 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.95 3hpgG1 ASN 367 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 3hpgG1 LEU 368 H 0.02 0.16 0.00 -0.55 8.37 8.01 3hpgG1 LEU 368 HA 0.04 0.23 0.33 -0.75 4.35 4.20 3hpgG1 LEU 368 HB2 0.04 -0.01 0.22 -0.04 1.64 1.86 3hpgG1 LEU 368 HB3 0.07 -0.11 0.14 -0.04 1.64 1.69 3hpgG1 LEU 368 HG 0.08 0.11 -0.03 -0.04 1.64 1.75 3hpgG1 LEU 368 HD13 0.10 -0.03 0.03 -0.04 0.93 0.99 3hpgG1 LEU 368 HD23 0.19 0.01 -0.01 -0.04 0.89 1.03 3hpgG1 ASP 369 H 0.02 0.65 0.38 -0.55 8.40 8.90 3hpgG1 ASP 369 HA 0.02 0.07 0.80 -0.75 4.63 4.77 3hpgG1 ASP 369 HB2 0.01 0.17 0.10 -0.04 2.71 2.95 3hpgG1 ASP 369 HB3 0.01 0.05 0.34 -0.04 2.70 3.06 3hpgG1 VAL 370 H 0.04 0.33 0.09 -0.55 8.24 8.16 3hpgG1 VAL 370 HA 0.07 0.15 0.28 -0.75 4.13 3.89 3hpgG1 VAL 370 HB 0.07 -0.07 0.11 -0.04 2.12 2.20 3hpgG1 VAL 370 HG13 0.15 0.04 -0.02 -0.04 0.97 1.09 3hpgG1 VAL 370 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 3hpgG1 ASN 371 H 0.02 0.07 -0.46 -0.55 8.53 7.62 3hpgG1 ASN 371 HA 0.02 0.16 0.81 -0.75 4.76 4.99 3hpgG1 ASN 371 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 3hpgG1 ASN 371 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 3hpgG1 ASN 371 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 3hpgG1 ASN 371 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 3hpgG1 ARG 372 H 0.01 0.26 -0.04 -0.55 8.46 8.14 3hpgG1 ARG 372 HA 0.01 0.11 0.59 -0.75 4.34 4.29 3hpgG1 ARG 372 HB2 0.00 -0.04 0.09 -0.04 1.90 1.92 3hpgG1 ARG 372 HB3 0.00 0.14 0.11 -0.04 1.80 2.01 3hpgG1 ARG 372 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 3hpgG1 ARG 372 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 3hpgG1 ARG 372 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 3hpgG1 ARG 372 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 3hpgG1 CYS 373 H 0.01 0.12 -0.39 -0.55 8.50 7.70 3hpgG1 CYS 373 HA -0.01 0.20 0.60 -0.75 4.58 4.62 3hpgG1 CYS 373 HB2 -0.01 0.14 -0.02 -0.04 2.97 3.04 3hpgG1 CYS 373 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95 3hpgG1 ILE 374 H 0.02 0.27 -0.14 -0.55 8.25 7.85 3hpgG1 ILE 374 HA 0.02 0.10 0.47 -0.75 4.18 4.02 3hpgG1 ILE 374 HB 0.02 0.06 0.12 -0.04 1.89 2.05 3hpgG1 ILE 374 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.39 3hpgG1 ILE 374 HG13 0.04 0.30 0.19 -0.04 1.21 1.70 3hpgG1 ILE 374 HG23 0.02 0.00 -0.03 -0.04 0.93 0.89 3hpgG1 ILE 374 HD13 0.03 -0.05 -0.00 -0.04 0.88 0.81 3hpgG1 GLU 375 H 0.01 0.25 -0.49 -0.55 8.60 7.83 3hpgG1 GLU 375 HA 0.01 0.06 0.41 -0.75 4.29 4.02 3hpgG1 GLU 375 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3hpgG1 GLU 375 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 3hpgG1 GLU 375 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 3hpgG1 GLU 375 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3hpgG1 ALA 376 H 0.01 0.25 -0.65 -0.55 8.40 7.45 3hpgG1 ALA 376 HA 0.01 0.13 0.83 -0.75 4.34 4.55 3hpgG1 ALA 376 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 3hpgG1 LEU 377 H 0.02 0.31 -0.14 -0.55 8.37 8.01 3hpgG1 LEU 377 HA 0.04 0.15 0.61 -0.75 4.35 4.39 3hpgG1 LEU 377 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 3hpgG1 LEU 377 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 3hpgG1 LEU 377 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 3hpgG1 LEU 377 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 3hpgG1 LEU 377 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 3hpgG1 ASP 378 H 0.02 0.12 -0.46 -0.55 8.40 7.53 3hpgG1 ASP 378 HA 0.02 0.16 0.72 -0.75 4.63 4.77 3hpgG1 ASP 378 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 3hpgG1 ASP 378 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 3hpgG1 GLU 379 H 0.01 0.22 -0.23 -0.55 8.60 8.06 3hpgG1 GLU 379 HA 0.01 0.06 0.44 -0.75 4.29 4.04 3hpgG1 GLU 379 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 3hpgG1 GLU 379 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 3hpgG1 GLU 379 HG2 0.01 0.02 0.17 -0.04 2.34 2.50 3hpgG1 GLU 379 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 3hpgG1 LEU 380 H 0.02 0.03 -1.77 -0.55 8.37 6.11 3hpgG1 LEU 380 HA 0.04 0.13 0.28 -0.75 4.35 4.04 3hpgG1 LEU 380 HB2 0.04 0.10 -0.22 -0.04 1.64 1.53 3hpgG1 LEU 380 HB3 0.06 0.07 -0.03 -0.04 1.64 1.70 3hpgG1 LEU 380 HG 0.13 -0.02 -0.02 -0.04 1.64 1.70 3hpgG1 LEU 380 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 3hpgG1 LEU 380 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 3hpgG1 GLN 384 HA -0.00 -0.06 0.25 -0.75 4.36 3.79 3hpgG1 GLN 384 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 3hpgG1 GLN 384 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 3hpgG1 GLN 384 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 3hpgG1 GLN 384 HG3 0.01 -0.02 -0.31 -0.04 2.39 2.03 3hpgG1 GLN 384 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 3hpgG1 GLN 384 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 3hpgG1 VAL 385 H 0.00 0.23 0.16 -0.55 8.24 8.09 3hpgG1 VAL 385 HA 0.04 0.04 0.65 -0.75 4.13 4.10 3hpgG1 VAL 385 HB 0.08 0.04 -0.07 -0.04 2.12 2.13 3hpgG1 VAL 385 HG13 0.18 -0.04 -0.17 -0.04 0.97 0.90 3hpgG1 VAL 385 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 3hpgG1 THR 386 H 0.06 0.06 0.17 -0.55 8.28 8.02 3hpgG1 THR 386 HA 0.02 0.35 0.97 -0.75 4.39 4.97 3hpgG1 THR 386 HB 0.02 -0.01 0.17 -0.04 4.32 4.46 3hpgG1 THR 386 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 3hpgG1 MET 387 H 0.03 0.25 0.16 -0.55 8.47 8.36 3hpgG1 MET 387 HA 0.15 0.17 0.55 -0.75 4.52 4.63 3hpgG1 MET 387 HB2 0.03 -0.02 0.13 -0.04 2.15 2.24 3hpgG1 MET 387 HB3 0.04 0.03 0.12 -0.04 2.03 2.18 3hpgG1 MET 387 HG2 0.15 0.04 0.06 -0.04 2.63 2.85 3hpgG1 MET 387 HG3 0.02 0.06 0.08 -0.04 2.56 2.68 3hpgG1 MET 387 HE3 0.00 -0.02 0.03 -0.04 2.10 2.07 3hpgG1 GLN 388 H 0.04 -0.05 -0.53 -0.55 8.47 7.39 3hpgG1 GLN 388 HA 0.01 0.22 0.68 -0.75 4.36 4.52 3hpgG1 GLN 388 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 3hpgG1 GLN 388 HB3 0.02 -0.05 0.08 -0.04 2.02 2.02 3hpgG1 GLN 388 HG2 0.00 0.04 0.04 -0.04 2.40 2.45 3hpgG1 GLN 388 HG3 0.00 0.03 0.00 -0.04 2.39 2.38 3hpgG1 GLN 388 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 3hpgG1 GLN 388 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3hpgG1 GLN 389 H 0.04 0.08 0.03 -0.55 8.47 8.08 3hpgG1 GLN 389 HA 0.01 0.11 0.61 -0.75 4.36 4.34 3hpgG1 GLN 389 HB2 0.09 0.07 0.06 -0.04 2.15 2.33 3hpgG1 GLN 389 HB3 0.10 0.03 0.14 -0.04 2.02 2.25 3hpgG1 GLN 389 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 3hpgG1 GLN 389 HG3 0.04 -0.12 0.08 -0.04 2.39 2.35 3hpgG1 GLN 389 HE21 0.03 0.09 0.03 -0.04 6.97 7.08 3hpgG1 GLN 389 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 3hpgG1 ALA 390 H 0.06 0.06 -0.78 -0.55 8.40 7.19 3hpgG1 ALA 390 HA 0.01 0.10 0.43 -0.75 4.34 4.13 3hpgG1 ALA 390 HB3 0.14 0.05 0.03 -0.04 1.41 1.59 3hpgG1 GLN 391 H -0.03 0.23 -0.48 -0.55 8.47 7.65 3hpgG1 GLN 391 HA -0.07 0.20 0.76 -0.75 4.36 4.50 3hpgG1 GLN 391 HB2 -0.02 0.10 0.03 -0.04 2.15 2.22 3hpgG1 GLN 391 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 3hpgG1 GLN 391 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.29 3hpgG1 GLN 391 HG3 -0.04 0.01 0.09 -0.04 2.39 2.41 3hpgG1 GLN 391 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3hpgG1 GLN 391 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.62 3hpgG1 LYS 392 H -0.12 0.17 -0.21 -0.55 8.42 7.70 3hpgG1 LYS 392 HA -0.17 0.11 0.60 -0.75 4.32 4.10 3hpgG1 LYS 392 HB2 -0.34 0.14 0.15 -0.04 1.87 1.77 3hpgG1 LYS 392 HB3 -0.55 -0.01 0.01 -0.04 1.79 1.20 3hpgG1 LYS 392 HG2 -0.11 -0.00 0.02 -0.04 1.46 1.33 3hpgG1 LYS 392 HG3 -0.13 -0.01 0.06 -0.04 1.46 1.34 3hpgG1 LYS 392 HD2 -0.14 -0.01 0.05 -0.04 1.69 1.55 3hpgG1 LYS 392 HD3 -0.13 0.02 0.08 -0.04 1.68 1.61 3hpgG1 LYS 392 HE2 -0.06 0.01 0.00 -0.04 2.99 2.91 3hpgG1 LYS 392 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 3hpgG1 HIS 393 H -0.15 0.21 -0.34 -0.55 8.41 7.59 3hpgG1 HIS 393 HA -0.12 0.13 0.79 -0.75 4.63 4.68 3hpgG1 HIS 393 HB2 -0.14 0.10 0.12 -0.04 3.26 3.30 3hpgG1 HIS 393 HB3 -0.16 -0.05 0.07 -0.04 3.20 3.02 3hpgG1 HIS 393 HD2 -0.04 0.19 0.06 -0.04 6.97 7.14 3hpgG1 HIS 393 HE1 -0.02 0.15 0.10 -0.04 7.75 7.93 3hpgG1 THR 394 H -0.10 0.32 -0.31 -0.55 8.28 7.64 3hpgG1 THR 394 HA -0.14 0.24 0.49 -0.75 4.39 4.22 3hpgG1 THR 394 HB -0.06 -0.02 0.01 -0.04 4.32 4.21 3hpgG1 THR 394 HG23 -0.08 0.04 0.01 -0.04 1.22 1.15 3hpgG1 GLU 395 H -0.10 0.16 -0.04 -0.55 8.60 8.07 3hpgG1 GLU 395 HA -0.05 0.10 0.50 -0.75 4.29 4.08 3hpgG1 GLU 395 HB2 -0.14 0.02 -0.00 -0.04 2.09 1.92 3hpgG1 GLU 395 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 3hpgG1 GLU 395 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 3hpgG1 GLU 395 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 3hpgG1 MET 396 H -0.30 0.14 -0.49 -0.55 8.47 7.27 3hpgG1 MET 396 HA -0.73 0.05 0.42 -0.75 4.52 3.51 3hpgG1 MET 396 HB2 -0.49 -0.07 0.01 -0.04 2.15 1.56 3hpgG1 MET 396 HB3 -0.24 0.29 0.00 -0.04 2.03 2.04 3hpgG1 MET 396 HG2 -0.09 0.04 -0.16 -0.04 2.63 2.38 3hpgG1 MET 396 HG3 0.04 -0.05 0.03 -0.04 2.56 2.54 3hpgG1 MET 396 HE3 -0.13 0.01 -0.08 -0.04 2.10 1.87 3hpgG1 ILE 397 H -0.15 0.26 -0.47 -0.55 8.25 7.34 3hpgG1 ILE 397 HA -0.02 0.13 0.64 -0.75 4.18 4.17 3hpgG1 ILE 397 HB -0.08 0.07 0.10 -0.04 1.89 1.93 3hpgG1 ILE 397 HG12 -0.46 -0.02 -0.08 -0.04 1.49 0.89 3hpgG1 ILE 397 HG13 -0.26 0.03 0.17 -0.04 1.21 1.11 3hpgG1 ILE 397 HG23 -0.05 0.01 0.03 -0.04 0.93 0.88 3hpgG1 ILE 397 HD13 -0.46 0.02 0.02 -0.04 0.88 0.42 3hpgG1 THR 398 H -0.03 0.36 -0.06 -0.55 8.28 8.00 3hpgG1 THR 398 HA 0.04 0.05 0.50 -0.75 4.39 4.24 3hpgG1 THR 398 HB 0.01 0.20 0.21 -0.04 4.32 4.70 3hpgG1 THR 398 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3hpgG1 THR 399 H 0.06 0.39 -0.26 -0.55 8.28 7.92 3hpgG1 THR 399 HA 0.03 0.02 0.39 -0.75 4.39 4.08 3hpgG1 THR 399 HB 0.22 0.13 0.03 -0.04 4.32 4.65 3hpgG1 THR 399 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.02 3hpgG1 LEU 400 H 0.06 0.25 -0.37 -0.55 8.37 7.77 3hpgG1 LEU 400 HA 0.05 0.04 0.39 -0.75 4.35 4.08 3hpgG1 LEU 400 HB2 0.12 -0.01 0.19 -0.04 1.64 1.90 3hpgG1 LEU 400 HB3 0.21 0.04 -0.00 -0.04 1.64 1.85 3hpgG1 LEU 400 HG 0.08 0.00 0.01 -0.04 1.64 1.69 3hpgG1 LEU 400 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3hpgG1 LEU 400 HD23 0.10 0.00 0.02 -0.04 0.89 0.97 3hpgG1 LYS 401 H 0.06 0.42 -0.35 -0.55 8.42 8.00 3hpgG1 LYS 401 HA -0.27 0.11 0.71 -0.75 4.32 4.12 3hpgG1 LYS 401 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 3hpgG1 LYS 401 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 3hpgG1 LYS 401 HG2 -0.15 -0.05 -0.13 -0.04 1.46 1.08 3hpgG1 LYS 401 HG3 -0.52 -0.01 0.03 -0.04 1.46 0.92 3hpgG1 LYS 401 HD2 0.04 0.03 -0.00 -0.04 1.69 1.71 3hpgG1 LYS 401 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 3hpgG1 LYS 401 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3hpgG1 LYS 401 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.82 3hpgG1 LYS 402 H -0.01 0.61 0.04 -0.55 8.42 8.50 3hpgG1 LYS 402 HA -0.02 -0.03 0.29 -0.75 4.32 3.80 3hpgG1 LYS 402 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 3hpgG1 LYS 402 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 3hpgG1 LYS 402 HG2 -0.02 -0.00 -0.07 -0.04 1.46 1.33 3hpgG1 LYS 402 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.41 3hpgG1 LYS 402 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 3hpgG1 LYS 402 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.59 3hpgG1 LYS 402 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 3hpgG1 LYS 402 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3hpgG1 ILE 403 H -0.03 0.24 -0.95 -0.55 8.25 6.95 3hpgG1 ILE 403 HA -0.04 0.14 0.68 -0.75 4.18 4.20 3hpgG1 ILE 403 HB -0.23 -0.10 0.06 -0.04 1.89 1.58 3hpgG1 ILE 403 HG12 -0.02 0.17 -0.04 -0.04 1.49 1.56 3hpgG1 ILE 403 HG13 -0.02 0.00 -0.23 -0.04 1.21 0.92 3hpgG1 ILE 403 HG23 -0.16 0.05 -0.12 -0.04 0.93 0.66 3hpgG1 ILE 403 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 3hpgG1 ARG 404 H -0.03 0.64 -0.15 -0.55 8.46 8.37 3hpgG1 ARG 404 HA 0.03 0.12 0.74 -0.75 4.34 4.47 3hpgG1 ARG 404 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.86 3hpgG1 ARG 404 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 3hpgG1 ARG 404 HG2 -0.05 -0.08 -0.10 -0.04 1.67 1.40 3hpgG1 ARG 404 HG3 -0.07 0.22 0.08 -0.04 1.67 1.86 3hpgG1 ARG 404 HD2 -0.52 0.00 0.10 -0.04 3.22 2.77 3hpgG1 ARG 404 HD3 -0.26 0.00 0.10 -0.04 3.22 3.03 3hpgG1 ARG 405 H 0.02 0.25 -0.18 -0.55 8.46 8.00 3hpgG1 ARG 405 HA 0.03 0.13 0.56 -0.75 4.34 4.31 3hpgG1 ARG 405 HB2 0.03 0.10 0.11 -0.04 1.90 2.09 3hpgG1 ARG 405 HB3 0.03 -0.05 0.19 -0.04 1.80 1.93 3hpgG1 ARG 405 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 3hpgG1 ARG 405 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.57 3hpgG1 ARG 405 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 3hpgG1 ARG 405 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 3hpgG1 PHE 406 H 0.17 0.39 -1.00 -0.55 8.34 7.35 3hpgG1 PHE 406 HA -0.01 0.09 0.69 -0.75 4.62 4.64 3hpgG1 PHE 406 HB2 -0.01 0.09 -0.06 -0.04 3.15 3.14 3hpgG1 PHE 406 HB3 -0.00 0.06 0.11 -0.04 3.06 3.19 3hpgG1 PHE 406 HD2 -0.00 0.04 0.03 -0.04 7.28 7.30 3hpgG1 PHE 406 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 3hpgG1 PHE 406 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 3hpgG1 LYS 407 H -0.08 0.26 0.03 -0.55 8.42 8.07 3hpgG1 LYS 407 HA -0.08 0.09 0.15 -0.75 4.32 3.73 3hpgG1 LYS 407 HB2 -0.11 -0.02 0.05 -0.04 1.87 1.75 3hpgG1 LYS 407 HB3 -0.08 0.00 0.02 -0.04 1.79 1.69 3hpgG1 LYS 407 HG2 -0.02 0.09 -0.02 -0.04 1.46 1.46 3hpgG1 LYS 407 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3hpgG1 LYS 407 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.52 3hpgG1 LYS 407 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 3hpgG1 LYS 407 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3hpgG1 LYS 407 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.92 3hpgG1 VAL 408 H -0.74 0.01 -0.44 -0.55 8.24 6.53 3hpgG1 VAL 408 HA -0.25 0.05 0.28 -0.75 4.13 3.45 3hpgG1 VAL 408 HB -1.55 -0.01 0.06 -0.04 2.12 0.58 3hpgG1 VAL 408 HG13 -0.15 -0.00 -0.17 -0.04 0.97 0.60 3hpgG1 VAL 408 HG23 -0.31 0.00 0.02 -0.04 0.95 0.62 3hpgG1 SER 409 H -0.34 0.21 -0.03 -0.55 8.46 7.75 3hpgG1 SER 409 HA -0.03 0.18 1.03 -0.75 4.49 4.91 3hpgG1 SER 409 HB2 0.09 0.06 0.05 -0.04 3.95 4.10 3hpgG1 SER 409 HB3 0.20 0.06 0.15 -0.04 3.93 4.30 3hpgG1 GLN 410 H -0.00 0.18 0.19 -0.55 8.47 8.29 3hpgG1 GLN 410 HA 0.01 0.24 0.63 -0.75 4.36 4.48 3hpgG1 GLN 410 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3hpgG1 GLN 410 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 3hpgG1 GLN 410 HG2 -0.02 0.01 0.07 -0.04 2.40 2.41 3hpgG1 GLN 410 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 3hpgG1 GLN 410 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 3hpgG1 GLN 410 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 3hpgG1 VAL 411 H 0.03 0.07 0.06 -0.55 8.24 7.85 3hpgG1 VAL 411 HA 0.03 0.15 0.57 -0.75 4.13 4.12 3hpgG1 VAL 411 HB 0.03 0.00 0.08 -0.04 2.12 2.19 3hpgG1 VAL 411 HG13 0.02 0.02 0.02 -0.04 0.97 1.00 3hpgG1 VAL 411 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 3hpgG1 ILE 412 H 0.08 0.03 -0.33 -0.55 8.25 7.48 3hpgG1 ILE 412 HA 0.06 0.12 0.66 -0.75 4.18 4.27 3hpgG1 ILE 412 HB 0.22 0.03 0.07 -0.04 1.89 2.17 3hpgG1 ILE 412 HG12 0.06 0.01 -0.05 -0.04 1.49 1.47 3hpgG1 ILE 412 HG13 0.09 -0.10 0.01 -0.04 1.21 1.17 3hpgG1 ILE 412 HG23 0.07 0.05 -0.11 -0.04 0.93 0.90 3hpgG1 ILE 412 HD13 0.13 0.01 0.02 -0.04 0.88 1.00 3hpgG1 MET 413 H 0.08 0.19 -0.27 -0.55 8.47 7.92 3hpgG1 MET 413 HA 0.08 0.19 0.58 -0.75 4.52 4.61 3hpgG1 MET 413 HB2 0.04 0.03 0.22 -0.04 2.15 2.40 3hpgG1 MET 413 HB3 0.04 -0.03 0.07 -0.04 2.03 2.07 3hpgG1 MET 413 HG2 0.08 0.11 0.06 -0.04 2.63 2.85 3hpgG1 MET 413 HG3 0.10 0.23 0.16 -0.04 2.56 3.00 3hpgG1 MET 413 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 3hpgG1 GLU 414 H 0.04 0.20 -0.31 -0.55 8.60 7.98 3hpgG1 GLU 414 HA 0.03 0.09 0.47 -0.75 4.29 4.13 3hpgG1 GLU 414 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 3hpgG1 GLU 414 HB3 0.03 0.01 0.17 -0.04 1.99 2.15 3hpgG1 GLU 414 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.20 3hpgG1 GLU 414 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 3hpgG1 LYS 415 H 0.04 0.38 -0.02 -0.55 8.42 8.26 3hpgG1 LYS 415 HA 0.04 0.03 0.47 -0.75 4.32 4.10 3hpgG1 LYS 415 HB2 0.04 0.05 0.09 -0.04 1.87 2.01 3hpgG1 LYS 415 HB3 0.03 0.09 0.10 -0.04 1.79 1.97 3hpgG1 LYS 415 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3hpgG1 LYS 415 HG3 0.03 0.05 0.14 -0.04 1.46 1.64 3hpgG1 LYS 415 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 3hpgG1 LYS 415 HD3 0.02 0.05 -0.03 -0.04 1.68 1.69 3hpgG1 LYS 415 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3hpgG1 LYS 415 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 3hpgG1 SER 416 H 0.05 0.25 -0.60 -0.55 8.46 7.61 3hpgG1 SER 416 HA 0.07 0.08 0.61 -0.75 4.49 4.50 3hpgG1 SER 416 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.93 3hpgG1 SER 416 HB3 0.04 0.18 0.09 -0.04 3.93 4.20 3hpgG1 THR 417 H 0.05 0.37 -0.09 -0.55 8.28 8.06 3hpgG1 THR 417 HA 0.08 0.10 0.62 -0.75 4.39 4.44 3hpgG1 THR 417 HB 0.04 0.06 0.19 -0.04 4.32 4.57 3hpgG1 THR 417 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 3hpgG1 MET 418 H 0.06 0.48 -0.08 -0.55 8.47 8.38 3hpgG1 MET 418 HA 0.05 0.02 0.44 -0.75 4.52 4.28 3hpgG1 MET 418 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 3hpgG1 MET 418 HB3 0.04 0.06 0.13 -0.04 2.03 2.21 3hpgG1 MET 418 HG2 0.00 0.00 -0.20 -0.04 2.63 2.39 3hpgG1 MET 418 HG3 0.01 -0.04 0.01 -0.04 2.56 2.49 3hpgG1 MET 418 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3hpgG1 LEU 419 H 0.08 0.45 -0.16 -0.55 8.37 8.19 3hpgG1 LEU 419 HA -0.00 0.03 0.46 -0.75 4.35 4.07 3hpgG1 LEU 419 HB2 0.13 0.15 0.17 -0.04 1.64 2.05 3hpgG1 LEU 419 HB3 0.25 -0.05 -0.00 -0.04 1.64 1.79 3hpgG1 LEU 419 HG 0.09 0.00 0.07 -0.04 1.64 1.76 3hpgG1 LEU 419 HD13 0.03 0.01 0.06 -0.04 0.93 0.98 3hpgG1 LEU 419 HD23 0.09 0.01 0.07 -0.04 0.89 1.02 3hpgG1 TYR 420 H 0.23 0.21 -0.73 -0.55 8.29 7.45 3hpgG1 TYR 420 HA 0.22 0.03 0.49 -0.75 4.56 4.55 3hpgG1 TYR 420 HB2 0.07 0.22 0.11 -0.04 3.06 3.42 3hpgG1 TYR 420 HB3 0.06 0.12 0.14 -0.04 2.98 3.25 3hpgG1 TYR 420 HD2 0.05 0.01 -0.15 -0.04 7.15 7.03 3hpgG1 TYR 420 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.80 3hpgG1 ASN 421 H 0.14 0.49 -0.05 -0.55 8.53 8.55 3hpgG1 ASN 421 HA 0.04 0.03 0.49 -0.75 4.76 4.57 3hpgG1 ASN 421 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 3hpgG1 ASN 421 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 3hpgG1 ASN 421 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.96 3hpgG1 ASN 421 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.70 3hpgG1 LYS 422 H -0.07 0.31 -0.42 -0.55 8.42 7.69 3hpgG1 LYS 422 HA -0.16 0.01 0.52 -0.75 4.32 3.93 3hpgG1 LYS 422 HB2 -0.20 0.01 0.08 -0.04 1.87 1.72 3hpgG1 LYS 422 HB3 -0.56 0.20 0.05 -0.04 1.79 1.44 3hpgG1 LYS 422 HG2 -0.41 -0.06 0.01 -0.04 1.46 0.97 3hpgG1 LYS 422 HG3 -0.22 -0.06 0.04 -0.04 1.46 1.19 3hpgG1 LYS 422 HD2 -0.81 0.06 -0.04 -0.04 1.69 0.86 3hpgG1 LYS 422 HD3 -0.37 -0.05 -0.01 -0.04 1.68 1.22 3hpgG1 LYS 422 HE2 -0.16 0.01 0.00 -0.04 2.99 2.80 3hpgG1 LYS 422 HE3 -0.14 0.08 0.04 -0.04 2.99 2.92 3hpgG1 PHE 423 H -0.08 0.34 -0.49 -0.55 8.34 7.56 3hpgG1 PHE 423 HA -0.08 0.09 0.51 -0.75 4.62 4.39 3hpgG1 PHE 423 HB2 -0.24 0.12 0.11 -0.04 3.15 3.10 3hpgG1 PHE 423 HB3 -0.15 -0.07 0.04 -0.04 3.06 2.84 3hpgG1 PHE 423 HD2 -0.05 0.08 -0.03 -0.04 7.28 7.24 3hpgG1 PHE 423 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.18 3hpgG1 PHE 423 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15