============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 10 0.900 -31.090 -11.042 41.629 -99.200 -91.000 HIS 43 0.900 -36.459 -13.915 47.227 -99.200 -91.000 PHE 56 1.000 -23.102 -13.975 29.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpgH1 SER 347 HA 0.01 0.03 0.25 -0.75 4.49 4.03 3hpgH1 SER 347 HB2 0.00 0.05 -0.01 -0.04 3.95 3.96 3hpgH1 SER 347 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 3hpgH1 MET 348 H 0.01 0.25 0.15 -0.55 8.47 8.33 3hpgH1 MET 348 HA -0.00 0.09 0.58 -0.75 4.52 4.44 3hpgH1 MET 348 HB2 0.01 0.07 0.15 -0.04 2.15 2.33 3hpgH1 MET 348 HB3 0.02 0.01 0.15 -0.04 2.03 2.17 3hpgH1 MET 348 HG2 0.02 0.02 0.03 -0.04 2.63 2.65 3hpgH1 MET 348 HG3 0.03 -0.01 -0.20 -0.04 2.56 2.33 3hpgH1 MET 348 HE3 -0.00 0.02 0.06 -0.04 2.10 2.14 3hpgH1 ASP 349 H 0.04 0.22 -0.27 -0.55 8.40 7.84 3hpgH1 ASP 349 HA 0.23 0.11 0.55 -0.75 4.63 4.77 3hpgH1 ASP 349 HB2 0.06 0.00 0.08 -0.04 2.71 2.81 3hpgH1 ASP 349 HB3 0.06 0.07 0.00 -0.04 2.70 2.79 3hpgH1 SER 350 H 0.02 0.28 -0.30 -0.55 8.46 7.92 3hpgH1 SER 350 HA 0.03 0.12 0.70 -0.75 4.49 4.58 3hpgH1 SER 350 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 3hpgH1 SER 350 HB3 0.02 -0.02 0.03 -0.04 3.93 3.93 3hpgH1 ARG 351 H -0.02 0.22 -0.16 -0.55 8.46 7.96 3hpgH1 ARG 351 HA -0.02 0.10 0.52 -0.75 4.34 4.18 3hpgH1 ARG 351 HB2 -0.02 0.04 0.12 -0.04 1.90 2.01 3hpgH1 ARG 351 HB3 -0.03 0.05 0.19 -0.04 1.80 1.97 3hpgH1 ARG 351 HG2 -0.03 0.02 -0.17 -0.04 1.67 1.45 3hpgH1 ARG 351 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3hpgH1 ARG 351 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.13 3hpgH1 ARG 351 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.21 3hpgH1 LEU 352 H -0.14 0.40 -0.08 -0.55 8.37 8.00 3hpgH1 LEU 352 HA -0.13 0.13 0.51 -0.75 4.35 4.11 3hpgH1 LEU 352 HB2 -0.69 0.06 0.11 -0.04 1.64 1.08 3hpgH1 LEU 352 HB3 -0.51 -0.00 -0.01 -0.04 1.64 1.08 3hpgH1 LEU 352 HG -0.11 -0.02 0.05 -0.04 1.64 1.52 3hpgH1 LEU 352 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 3hpgH1 LEU 352 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 3hpgH1 GLN 353 H -0.18 0.22 -0.42 -0.55 8.47 7.54 3hpgH1 GLN 353 HA 0.00 0.02 0.39 -0.75 4.36 4.01 3hpgH1 GLN 353 HB2 0.05 0.25 0.20 -0.04 2.15 2.61 3hpgH1 GLN 353 HB3 0.01 0.12 0.05 -0.04 2.02 2.16 3hpgH1 GLN 353 HG2 0.06 -0.02 0.01 -0.04 2.40 2.41 3hpgH1 GLN 353 HG3 0.10 -0.04 0.09 -0.04 2.39 2.49 3hpgH1 GLN 353 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 3hpgH1 GLN 353 HE22 0.04 -0.02 0.00 -0.04 7.69 7.68 3hpgH1 ARG 354 H -0.03 0.28 -0.68 -0.55 8.46 7.47 3hpgH1 ARG 354 HA 0.00 0.06 0.73 -0.75 4.34 4.37 3hpgH1 ARG 354 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 3hpgH1 ARG 354 HB3 -0.01 0.17 0.17 -0.04 1.80 2.09 3hpgH1 ARG 354 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.49 3hpgH1 ARG 354 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 3hpgH1 ARG 354 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3hpgH1 ARG 354 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 3hpgH1 ILE 355 H -0.02 0.43 0.05 -0.55 8.25 8.16 3hpgH1 ILE 355 HA -0.01 0.06 0.62 -0.75 4.18 4.09 3hpgH1 ILE 355 HB -0.02 0.02 0.10 -0.04 1.89 1.95 3hpgH1 ILE 355 HG12 -0.02 -0.05 0.05 -0.04 1.49 1.44 3hpgH1 ILE 355 HG13 -0.03 0.21 0.13 -0.04 1.21 1.48 3hpgH1 ILE 355 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 3hpgH1 ILE 355 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3hpgH1 HIS 356 H 0.07 0.31 -0.33 -0.55 8.41 7.92 3hpgH1 HIS 356 HA -0.03 0.14 0.57 -0.75 4.63 4.55 3hpgH1 HIS 356 HB2 -0.04 0.08 0.06 -0.04 3.26 3.33 3hpgH1 HIS 356 HB3 -0.03 0.08 0.04 -0.04 3.20 3.25 3hpgH1 HIS 356 HD2 -0.02 0.10 0.04 -0.04 6.97 7.04 3hpgH1 HIS 356 HE1 0.00 -0.01 -0.15 -0.04 7.75 7.54 3hpgH1 ALA 357 H 0.00 0.28 -0.17 -0.55 8.40 7.96 3hpgH1 ALA 357 HA -0.19 -0.01 0.40 -0.75 4.34 3.79 3hpgH1 ALA 357 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 3hpgH1 GLU 358 H -0.04 0.43 -0.37 -0.55 8.60 8.07 3hpgH1 GLU 358 HA -0.04 0.01 0.49 -0.75 4.29 4.00 3hpgH1 GLU 358 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 3hpgH1 GLU 358 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.89 3hpgH1 GLU 358 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 3hpgH1 GLU 358 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 3hpgH1 ILE 359 H -0.06 0.33 -0.39 -0.55 8.25 7.58 3hpgH1 ILE 359 HA -0.05 0.00 0.33 -0.75 4.18 3.71 3hpgH1 ILE 359 HB -0.05 0.08 0.09 -0.04 1.89 1.98 3hpgH1 ILE 359 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.26 3hpgH1 ILE 359 HG13 -0.01 0.35 0.13 -0.04 1.21 1.63 3hpgH1 ILE 359 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.68 3hpgH1 ILE 359 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.77 3hpgH1 LYS 360 H -0.18 0.42 -0.21 -0.55 8.42 7.90 3hpgH1 LYS 360 HA -0.12 0.09 0.52 -0.75 4.32 4.05 3hpgH1 LYS 360 HB2 -0.21 0.05 0.13 -0.04 1.87 1.79 3hpgH1 LYS 360 HB3 -0.13 -0.04 -0.05 -0.04 1.79 1.53 3hpgH1 LYS 360 HG2 -0.14 -0.02 -0.04 -0.04 1.46 1.22 3hpgH1 LYS 360 HG3 -0.28 0.04 -0.06 -0.04 1.46 1.12 3hpgH1 LYS 360 HD2 -0.29 -0.03 -0.08 -0.04 1.69 1.25 3hpgH1 LYS 360 HD3 -0.94 0.03 -0.18 -0.04 1.68 0.55 3hpgH1 LYS 360 HE2 -0.16 0.02 -0.03 -0.04 2.99 2.78 3hpgH1 LYS 360 HE3 -0.10 -0.02 -0.05 -0.04 2.99 2.78 3hpgH1 ASN 361 H -0.09 0.58 0.03 -0.55 8.53 8.50 3hpgH1 ASN 361 HA -0.05 -0.05 0.33 -0.75 4.76 4.24 3hpgH1 ASN 361 HB2 -0.04 0.11 0.10 -0.04 2.88 3.01 3hpgH1 ASN 361 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.72 3hpgH1 ASN 361 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.89 3hpgH1 ASN 361 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 3hpgH1 SER 362 H -0.05 0.32 -0.85 -0.55 8.46 7.33 3hpgH1 SER 362 HA -0.02 0.08 0.60 -0.75 4.49 4.39 3hpgH1 SER 362 HB2 -0.01 -0.11 0.06 -0.04 3.95 3.84 3hpgH1 SER 362 HB3 -0.02 0.09 -0.07 -0.04 3.93 3.89 3hpgH1 LEU 363 H -0.06 0.68 -0.25 -0.55 8.37 8.20 3hpgH1 LEU 363 HA -0.02 0.10 0.91 -0.75 4.35 4.58 3hpgH1 LEU 363 HB2 -0.13 0.13 0.11 -0.04 1.64 1.71 3hpgH1 LEU 363 HB3 -0.18 -0.10 0.11 -0.04 1.64 1.43 3hpgH1 LEU 363 HG -0.12 0.06 -0.25 -0.04 1.64 1.29 3hpgH1 LEU 363 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 3hpgH1 LEU 363 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.57 3hpgH1 LYS 364 H -0.02 0.21 -0.23 -0.55 8.42 7.82 3hpgH1 LYS 364 HA -0.01 0.05 0.48 -0.75 4.32 4.09 3hpgH1 LYS 364 HB2 -0.01 0.06 -0.10 -0.04 1.87 1.78 3hpgH1 LYS 364 HB3 -0.01 -0.13 0.04 -0.04 1.79 1.65 3hpgH1 LYS 364 HG2 -0.03 0.15 0.03 -0.04 1.46 1.57 3hpgH1 LYS 364 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 3hpgH1 LYS 364 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 3hpgH1 LYS 364 HD3 -0.03 0.05 -0.15 -0.04 1.68 1.51 3hpgH1 LYS 364 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.80 3hpgH1 LYS 364 HE3 -0.04 -0.01 -0.23 -0.04 2.99 2.67 3hpgH1 ILE 365 H 0.01 0.09 0.11 -0.55 8.25 7.92 3hpgH1 ILE 365 HA 0.04 0.19 0.35 -0.75 4.18 4.00 3hpgH1 ILE 365 HB 0.02 -0.03 0.13 -0.04 1.89 1.96 3hpgH1 ILE 365 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 3hpgH1 ILE 365 HG13 0.03 0.04 -0.00 -0.04 1.21 1.24 3hpgH1 ILE 365 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 3hpgH1 ILE 365 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 3hpgH1 ASP 366 H 0.01 0.07 -0.02 -0.55 8.40 7.91 3hpgH1 ASP 366 HA 0.01 0.13 0.51 -0.75 4.63 4.52 3hpgH1 ASP 366 HB2 0.00 0.04 0.18 -0.04 2.71 2.89 3hpgH1 ASP 366 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 3hpgH1 ASN 367 H 0.01 0.20 -1.28 -0.55 8.53 6.93 3hpgH1 ASN 367 HA 0.01 0.08 0.48 -0.75 4.76 4.57 3hpgH1 ASN 367 HB2 0.00 -0.05 -0.66 -0.04 2.88 2.13 3hpgH1 ASN 367 HB3 0.00 0.04 -0.10 -0.04 2.79 2.69 3hpgH1 ASN 367 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.95 3hpgH1 ASN 367 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 3hpgH1 LEU 368 H 0.02 0.15 0.02 -0.55 8.37 8.01 3hpgH1 LEU 368 HA 0.04 0.23 0.32 -0.75 4.35 4.19 3hpgH1 LEU 368 HB2 0.04 -0.01 0.22 -0.04 1.64 1.85 3hpgH1 LEU 368 HB3 0.07 -0.11 0.14 -0.04 1.64 1.70 3hpgH1 LEU 368 HG 0.08 0.10 -0.05 -0.04 1.64 1.73 3hpgH1 LEU 368 HD13 0.10 -0.02 0.03 -0.04 0.93 0.99 3hpgH1 LEU 368 HD23 0.19 0.01 -0.02 -0.04 0.89 1.02 3hpgH1 ASP 369 H 0.02 0.63 0.34 -0.55 8.40 8.84 3hpgH1 ASP 369 HA 0.02 0.07 0.73 -0.75 4.63 4.70 3hpgH1 ASP 369 HB2 0.01 0.18 0.10 -0.04 2.71 2.96 3hpgH1 ASP 369 HB3 0.00 0.04 0.34 -0.04 2.70 3.05 3hpgH1 VAL 370 H 0.05 0.34 0.09 -0.55 8.24 8.17 3hpgH1 VAL 370 HA 0.07 0.15 0.36 -0.75 4.13 3.96 3hpgH1 VAL 370 HB 0.07 -0.06 0.11 -0.04 2.12 2.19 3hpgH1 VAL 370 HG13 0.15 0.04 -0.01 -0.04 0.97 1.10 3hpgH1 VAL 370 HG23 0.03 0.03 0.03 -0.04 0.95 1.01 3hpgH1 ASN 371 H 0.02 0.08 -0.44 -0.55 8.53 7.64 3hpgH1 ASN 371 HA 0.02 0.17 0.81 -0.75 4.76 5.00 3hpgH1 ASN 371 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 3hpgH1 ASN 371 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 3hpgH1 ASN 371 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 3hpgH1 ASN 371 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3hpgH1 ARG 372 H 0.01 0.27 -0.03 -0.55 8.46 8.16 3hpgH1 ARG 372 HA 0.00 0.11 0.61 -0.75 4.34 4.31 3hpgH1 ARG 372 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 3hpgH1 ARG 372 HB3 -0.00 0.14 0.11 -0.04 1.80 2.01 3hpgH1 ARG 372 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 3hpgH1 ARG 372 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 3hpgH1 ARG 372 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.15 3hpgH1 ARG 372 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 3hpgH1 CYS 373 H 0.01 0.12 -0.38 -0.55 8.50 7.69 3hpgH1 CYS 373 HA -0.02 0.20 0.59 -0.75 4.58 4.59 3hpgH1 CYS 373 HB2 -0.01 0.14 -0.02 -0.04 2.97 3.04 3hpgH1 CYS 373 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95 3hpgH1 ILE 374 H 0.02 0.28 -0.13 -0.55 8.25 7.86 3hpgH1 ILE 374 HA 0.01 0.12 0.50 -0.75 4.18 4.06 3hpgH1 ILE 374 HB 0.01 0.05 0.10 -0.04 1.89 2.01 3hpgH1 ILE 374 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 3hpgH1 ILE 374 HG13 0.03 0.30 0.19 -0.04 1.21 1.69 3hpgH1 ILE 374 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 3hpgH1 ILE 374 HD13 0.03 -0.06 -0.01 -0.04 0.88 0.80 3hpgH1 GLU 375 H 0.00 0.23 -0.52 -0.55 8.60 7.77 3hpgH1 GLU 375 HA 0.00 0.07 0.45 -0.75 4.29 4.05 3hpgH1 GLU 375 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 3hpgH1 GLU 375 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 3hpgH1 GLU 375 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.23 3hpgH1 GLU 375 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 3hpgH1 ALA 376 H -0.00 0.23 -0.58 -0.55 8.40 7.50 3hpgH1 ALA 376 HA -0.01 0.11 0.82 -0.75 4.34 4.52 3hpgH1 ALA 376 HB3 -0.01 0.05 0.02 -0.04 1.41 1.42 3hpgH1 LEU 377 H -0.00 0.32 -0.15 -0.55 8.37 7.99 3hpgH1 LEU 377 HA 0.00 0.15 0.59 -0.75 4.35 4.34 3hpgH1 LEU 377 HB2 0.01 -0.04 0.11 -0.04 1.64 1.67 3hpgH1 LEU 377 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 3hpgH1 LEU 377 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 3hpgH1 LEU 377 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 3hpgH1 LEU 377 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 3hpgH1 ASP 378 H 0.00 0.08 -0.50 -0.55 8.40 7.43 3hpgH1 ASP 378 HA 0.00 0.18 0.75 -0.75 4.63 4.81 3hpgH1 ASP 378 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 3hpgH1 ASP 378 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 3hpgH1 GLU 379 H -0.00 0.21 -0.23 -0.55 8.60 8.03 3hpgH1 GLU 379 HA -0.00 0.06 0.47 -0.75 4.29 4.06 3hpgH1 GLU 379 HB2 -0.00 0.07 0.17 -0.04 2.09 2.28 3hpgH1 GLU 379 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 3hpgH1 GLU 379 HG2 -0.01 0.00 0.18 -0.04 2.34 2.47 3hpgH1 GLU 379 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 3hpgH1 LEU 380 H -0.00 0.04 -1.68 -0.55 8.37 6.18 3hpgH1 LEU 380 HA -0.01 0.10 0.36 -0.75 4.35 4.05 3hpgH1 LEU 380 HB2 -0.01 0.10 -0.21 -0.04 1.64 1.47 3hpgH1 LEU 380 HB3 -0.00 0.09 -0.03 -0.04 1.64 1.66 3hpgH1 LEU 380 HG -0.01 -0.00 0.00 -0.04 1.64 1.59 3hpgH1 LEU 380 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 3hpgH1 LEU 380 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 3hpgH1 VAL 385 HA 0.01 -0.15 0.24 -0.75 4.13 3.48 3hpgH1 VAL 385 HB 0.00 0.06 -0.04 -0.04 2.12 2.11 3hpgH1 VAL 385 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 3hpgH1 VAL 385 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 3hpgH1 THR 386 H 0.01 -0.01 0.14 -0.55 8.28 7.88 3hpgH1 THR 386 HA 0.01 0.35 0.93 -0.75 4.39 4.92 3hpgH1 THR 386 HB 0.01 -0.03 0.17 -0.04 4.32 4.42 3hpgH1 THR 386 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 3hpgH1 MET 387 H 0.00 0.25 0.15 -0.55 8.47 8.32 3hpgH1 MET 387 HA 0.01 0.17 0.52 -0.75 4.52 4.46 3hpgH1 MET 387 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 3hpgH1 MET 387 HB3 0.00 0.03 0.11 -0.04 2.03 2.12 3hpgH1 MET 387 HG2 0.00 0.05 0.03 -0.04 2.63 2.67 3hpgH1 MET 387 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 3hpgH1 MET 387 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 3hpgH1 GLN 388 H 0.01 -0.03 -0.53 -0.55 8.47 7.37 3hpgH1 GLN 388 HA -0.00 0.22 0.68 -0.75 4.36 4.50 3hpgH1 GLN 388 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 3hpgH1 GLN 388 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 3hpgH1 GLN 388 HG2 -0.00 0.04 0.05 -0.04 2.40 2.44 3hpgH1 GLN 388 HG3 -0.00 0.03 0.00 -0.04 2.39 2.38 3hpgH1 GLN 388 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 3hpgH1 GLN 388 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 3hpgH1 GLN 389 H 0.02 0.10 0.02 -0.55 8.47 8.05 3hpgH1 GLN 389 HA 0.01 0.11 0.58 -0.75 4.36 4.30 3hpgH1 GLN 389 HB2 0.05 0.09 0.04 -0.04 2.15 2.29 3hpgH1 GLN 389 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 3hpgH1 GLN 389 HG2 0.03 0.03 0.04 -0.04 2.40 2.46 3hpgH1 GLN 389 HG3 0.02 -0.10 0.07 -0.04 2.39 2.34 3hpgH1 GLN 389 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 3hpgH1 GLN 389 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 3hpgH1 ALA 390 H 0.02 0.05 -0.80 -0.55 8.40 7.13 3hpgH1 ALA 390 HA 0.06 0.12 0.49 -0.75 4.34 4.26 3hpgH1 ALA 390 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 3hpgH1 GLN 391 H -0.02 0.26 -0.43 -0.55 8.47 7.73 3hpgH1 GLN 391 HA -0.02 0.19 0.76 -0.75 4.36 4.53 3hpgH1 GLN 391 HB2 -0.02 0.09 0.04 -0.04 2.15 2.22 3hpgH1 GLN 391 HB3 -0.03 0.04 0.02 -0.04 2.02 2.00 3hpgH1 GLN 391 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.31 3hpgH1 GLN 391 HG3 -0.02 -0.00 0.09 -0.04 2.39 2.42 3hpgH1 GLN 391 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3hpgH1 GLN 391 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.63 3hpgH1 LYS 392 H -0.09 0.15 -0.24 -0.55 8.42 7.68 3hpgH1 LYS 392 HA -0.16 0.11 0.57 -0.75 4.32 4.09 3hpgH1 LYS 392 HB2 -0.31 0.13 0.13 -0.04 1.87 1.77 3hpgH1 LYS 392 HB3 -0.54 0.00 0.01 -0.04 1.79 1.21 3hpgH1 LYS 392 HG2 -0.10 -0.00 0.02 -0.04 1.46 1.33 3hpgH1 LYS 392 HG3 -0.12 -0.01 0.05 -0.04 1.46 1.34 3hpgH1 LYS 392 HD2 -0.13 -0.01 0.04 -0.04 1.69 1.55 3hpgH1 LYS 392 HD3 -0.12 0.02 0.07 -0.04 1.68 1.61 3hpgH1 LYS 392 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 3hpgH1 LYS 392 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 3hpgH1 HIS 393 H -0.09 0.20 -0.37 -0.55 8.41 7.61 3hpgH1 HIS 393 HA -0.07 0.14 0.78 -0.75 4.63 4.72 3hpgH1 HIS 393 HB2 -0.05 0.10 0.12 -0.04 3.26 3.39 3hpgH1 HIS 393 HB3 -0.09 -0.05 0.08 -0.04 3.20 3.09 3hpgH1 HIS 393 HD2 -0.02 0.23 0.07 -0.04 6.97 7.20 3hpgH1 HIS 393 HE1 -0.01 0.17 0.09 -0.04 7.75 7.95 3hpgH1 THR 394 H -0.05 0.33 -0.36 -0.55 8.28 7.65 3hpgH1 THR 394 HA -0.02 0.22 0.51 -0.75 4.39 4.33 3hpgH1 THR 394 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 3hpgH1 THR 394 HG23 -0.03 0.04 0.00 -0.04 1.22 1.20 3hpgH1 GLU 395 H -0.06 0.17 -0.05 -0.55 8.60 8.11 3hpgH1 GLU 395 HA -0.04 0.09 0.48 -0.75 4.29 4.07 3hpgH1 GLU 395 HB2 -0.12 0.02 -0.01 -0.04 2.09 1.95 3hpgH1 GLU 395 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 3hpgH1 GLU 395 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 3hpgH1 GLU 395 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 3hpgH1 MET 396 H -0.23 0.13 -0.51 -0.55 8.47 7.31 3hpgH1 MET 396 HA -0.71 0.05 0.41 -0.75 4.52 3.52 3hpgH1 MET 396 HB2 -0.41 -0.07 0.01 -0.04 2.15 1.64 3hpgH1 MET 396 HB3 -0.12 0.30 0.02 -0.04 2.03 2.18 3hpgH1 MET 396 HG2 -0.03 0.05 -0.14 -0.04 2.63 2.47 3hpgH1 MET 396 HG3 0.04 -0.04 0.03 -0.04 2.56 2.55 3hpgH1 MET 396 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.98 3hpgH1 ILE 397 H -0.07 0.26 -0.45 -0.55 8.25 7.44 3hpgH1 ILE 397 HA -0.01 0.15 0.66 -0.75 4.18 4.23 3hpgH1 ILE 397 HB -0.02 0.06 0.09 -0.04 1.89 1.98 3hpgH1 ILE 397 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.36 3hpgH1 ILE 397 HG13 -0.02 0.03 0.18 -0.04 1.21 1.35 3hpgH1 ILE 397 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 3hpgH1 ILE 397 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3hpgH1 THR 398 H -0.02 0.36 -0.05 -0.55 8.28 8.02 3hpgH1 THR 398 HA 0.00 0.05 0.52 -0.75 4.39 4.21 3hpgH1 THR 398 HB 0.01 0.20 0.20 -0.04 4.32 4.69 3hpgH1 THR 398 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.06 3hpgH1 THR 399 H 0.04 0.38 -0.26 -0.55 8.28 7.89 3hpgH1 THR 399 HA 0.03 0.02 0.40 -0.75 4.39 4.09 3hpgH1 THR 399 HB 0.20 0.14 0.04 -0.04 4.32 4.66 3hpgH1 THR 399 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 3hpgH1 LEU 400 H 0.02 0.25 -0.30 -0.55 8.37 7.79 3hpgH1 LEU 400 HA 0.01 0.04 0.35 -0.75 4.35 3.99 3hpgH1 LEU 400 HB2 0.00 -0.05 0.21 -0.04 1.64 1.76 3hpgH1 LEU 400 HB3 0.01 0.11 0.03 -0.04 1.64 1.75 3hpgH1 LEU 400 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 3hpgH1 LEU 400 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 3hpgH1 LEU 400 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 3hpgH1 LYS 401 H 0.01 0.32 -0.45 -0.55 8.42 7.74 3hpgH1 LYS 401 HA 0.01 0.13 0.68 -0.75 4.32 4.39 3hpgH1 LYS 401 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 3hpgH1 LYS 401 HB3 0.01 0.04 0.15 -0.04 1.79 1.94 3hpgH1 LYS 401 HG2 0.01 -0.05 -0.13 -0.04 1.46 1.25 3hpgH1 LYS 401 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3hpgH1 LYS 401 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 3hpgH1 LYS 401 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3hpgH1 LYS 401 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3hpgH1 LYS 401 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3hpgH1 LYS 402 H 0.01 0.58 0.04 -0.55 8.42 8.49 3hpgH1 LYS 402 HA 0.01 -0.03 0.30 -0.75 4.32 3.84 3hpgH1 LYS 402 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 3hpgH1 LYS 402 HB3 -0.01 0.07 0.11 -0.04 1.79 1.93 3hpgH1 LYS 402 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.35 3hpgH1 LYS 402 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3hpgH1 LYS 402 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.57 3hpgH1 LYS 402 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 3hpgH1 LYS 402 HE2 -0.04 0.01 -0.10 -0.04 2.99 2.82 3hpgH1 LYS 402 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3hpgH1 ILE 403 H -0.01 0.27 -0.89 -0.55 8.25 7.07 3hpgH1 ILE 403 HA -0.03 0.12 0.68 -0.75 4.18 4.20 3hpgH1 ILE 403 HB -0.24 -0.10 0.06 -0.04 1.89 1.56 3hpgH1 ILE 403 HG12 -0.03 0.17 -0.07 -0.04 1.49 1.52 3hpgH1 ILE 403 HG13 -0.02 0.02 -0.24 -0.04 1.21 0.92 3hpgH1 ILE 403 HG23 -0.16 0.05 -0.12 -0.04 0.93 0.66 3hpgH1 ILE 403 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 3hpgH1 ARG 404 H 0.03 0.63 -0.14 -0.55 8.46 8.42 3hpgH1 ARG 404 HA 0.05 0.12 0.72 -0.75 4.34 4.48 3hpgH1 ARG 404 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 3hpgH1 ARG 404 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 3hpgH1 ARG 404 HG2 0.02 -0.04 -0.08 -0.04 1.67 1.53 3hpgH1 ARG 404 HG3 0.02 0.20 0.09 -0.04 1.67 1.94 3hpgH1 ARG 404 HD2 0.01 0.01 0.09 -0.04 3.22 3.29 3hpgH1 ARG 404 HD3 0.02 -0.03 0.10 -0.04 3.22 3.26 3hpgH1 ARG 405 H 0.06 0.24 -0.18 -0.55 8.46 8.04 3hpgH1 ARG 405 HA 0.06 0.13 0.58 -0.75 4.34 4.36 3hpgH1 ARG 405 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 3hpgH1 ARG 405 HB3 0.05 -0.05 0.19 -0.04 1.80 1.94 3hpgH1 ARG 405 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 3hpgH1 ARG 405 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 3hpgH1 ARG 405 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 3hpgH1 ARG 405 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 3hpgH1 PHE 406 H 0.19 0.39 -1.00 -0.55 8.34 7.37 3hpgH1 PHE 406 HA 0.00 0.07 0.67 -0.75 4.62 4.62 3hpgH1 PHE 406 HB2 0.00 0.09 -0.04 -0.04 3.15 3.16 3hpgH1 PHE 406 HB3 0.00 0.07 0.12 -0.04 3.06 3.21 3hpgH1 PHE 406 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 3hpgH1 PHE 406 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.33 3hpgH1 PHE 406 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 3hpgH1 LYS 407 H -0.07 0.26 0.03 -0.55 8.42 8.09 3hpgH1 LYS 407 HA -0.07 0.10 0.15 -0.75 4.32 3.75 3hpgH1 LYS 407 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.76 3hpgH1 LYS 407 HB3 -0.08 0.00 0.02 -0.04 1.79 1.70 3hpgH1 LYS 407 HG2 -0.02 0.09 -0.02 -0.04 1.46 1.47 3hpgH1 LYS 407 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3hpgH1 LYS 407 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.54 3hpgH1 LYS 407 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3hpgH1 LYS 407 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3hpgH1 LYS 407 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 3hpgH1 VAL 408 H -0.72 0.01 -0.44 -0.55 8.24 6.54 3hpgH1 VAL 408 HA -0.25 0.05 0.28 -0.75 4.13 3.45 3hpgH1 VAL 408 HB -1.51 -0.01 0.06 -0.04 2.12 0.62 3hpgH1 VAL 408 HG13 -0.16 -0.00 -0.16 -0.04 0.97 0.61 3hpgH1 VAL 408 HG23 -0.31 0.00 0.02 -0.04 0.95 0.61 3hpgH1 SER 409 H -0.34 0.22 -0.04 -0.55 8.46 7.75 3hpgH1 SER 409 HA -0.03 0.16 0.99 -0.75 4.49 4.86 3hpgH1 SER 409 HB2 0.08 0.05 0.05 -0.04 3.95 4.09 3hpgH1 SER 409 HB3 0.20 0.06 0.15 -0.04 3.93 4.30 3hpgH1 GLN 410 H -0.01 0.17 0.20 -0.55 8.47 8.29 3hpgH1 GLN 410 HA 0.01 0.25 0.65 -0.75 4.36 4.52 3hpgH1 GLN 410 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3hpgH1 GLN 410 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3hpgH1 GLN 410 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 3hpgH1 GLN 410 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 3hpgH1 GLN 410 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 3hpgH1 GLN 410 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 3hpgH1 VAL 411 H 0.02 0.06 0.06 -0.55 8.24 7.84 3hpgH1 VAL 411 HA 0.02 0.16 0.59 -0.75 4.13 4.14 3hpgH1 VAL 411 HB 0.03 -0.00 0.07 -0.04 2.12 2.17 3hpgH1 VAL 411 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 3hpgH1 VAL 411 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 3hpgH1 ILE 412 H 0.07 0.02 -0.29 -0.55 8.25 7.50 3hpgH1 ILE 412 HA 0.05 0.14 0.69 -0.75 4.18 4.30 3hpgH1 ILE 412 HB 0.22 0.02 0.06 -0.04 1.89 2.14 3hpgH1 ILE 412 HG12 0.05 0.02 -0.05 -0.04 1.49 1.47 3hpgH1 ILE 412 HG13 0.09 -0.10 0.02 -0.04 1.21 1.17 3hpgH1 ILE 412 HG23 0.06 0.06 -0.12 -0.04 0.93 0.89 3hpgH1 ILE 412 HD13 0.13 0.01 0.02 -0.04 0.88 1.00 3hpgH1 MET 413 H 0.08 0.16 -0.29 -0.55 8.47 7.86 3hpgH1 MET 413 HA 0.08 0.19 0.58 -0.75 4.52 4.61 3hpgH1 MET 413 HB2 0.04 0.02 0.21 -0.04 2.15 2.39 3hpgH1 MET 413 HB3 0.04 -0.02 0.07 -0.04 2.03 2.08 3hpgH1 MET 413 HG2 0.10 0.09 0.05 -0.04 2.63 2.83 3hpgH1 MET 413 HG3 0.10 0.23 0.16 -0.04 2.56 3.02 3hpgH1 MET 413 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 3hpgH1 GLU 414 H 0.03 0.18 -0.28 -0.55 8.60 7.98 3hpgH1 GLU 414 HA 0.02 0.09 0.47 -0.75 4.29 4.11 3hpgH1 GLU 414 HB2 0.02 0.11 0.16 -0.04 2.09 2.33 3hpgH1 GLU 414 HB3 0.02 -0.00 0.16 -0.04 1.99 2.13 3hpgH1 GLU 414 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 3hpgH1 GLU 414 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3hpgH1 LYS 415 H 0.02 0.33 -0.04 -0.55 8.42 8.18 3hpgH1 LYS 415 HA 0.01 0.04 0.44 -0.75 4.32 4.05 3hpgH1 LYS 415 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 3hpgH1 LYS 415 HB3 0.01 0.10 0.08 -0.04 1.79 1.94 3hpgH1 LYS 415 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 3hpgH1 LYS 415 HG3 0.02 0.03 0.13 -0.04 1.46 1.60 3hpgH1 LYS 415 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 3hpgH1 LYS 415 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 3hpgH1 LYS 415 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3hpgH1 LYS 415 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 3hpgH1 SER 416 H 0.02 0.19 -0.62 -0.55 8.46 7.50 3hpgH1 SER 416 HA 0.01 0.08 0.60 -0.75 4.49 4.43 3hpgH1 SER 416 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 3hpgH1 SER 416 HB3 0.02 0.14 0.08 -0.04 3.93 4.13 3hpgH1 THR 417 H 0.02 0.31 -0.13 -0.55 8.28 7.93 3hpgH1 THR 417 HA 0.01 0.07 0.56 -0.75 4.39 4.27 3hpgH1 THR 417 HB 0.02 0.04 0.16 -0.04 4.32 4.49 3hpgH1 THR 417 HG23 0.01 -0.04 0.01 -0.04 1.22 1.17 3hpgH1 MET 418 H 0.01 0.40 -0.21 -0.55 8.47 8.13 3hpgH1 MET 418 HA 0.01 -0.00 0.21 -0.75 4.52 3.98 3hpgH1 MET 418 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 3hpgH1 MET 418 HB3 0.01 0.12 0.06 -0.04 2.03 2.17 3hpgH1 MET 418 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 3hpgH1 MET 418 HG3 0.01 -0.07 0.02 -0.04 2.56 2.47 3hpgH1 MET 418 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05