============================================================================= 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 3 0.900 21.564 -2.595 15.463 -99.200 -91.000 HIS 12 0.900 12.303 -19.369 -0.677 -99.200 -91.000 TRP 42 1.040 -13.869 -4.797 2.634 -99.200 -91.000 TRP6 42 1.020 -14.013 -5.246 0.323 -99.200 -91.000 HIS 43 0.900 -17.697 1.217 2.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xu6A51 GLY 354 HA2 -0.02 -0.05 0.12 -0.51 4.01 3.56 1xu6A51 GLY 354 HA3 -0.05 -0.09 0.21 -0.51 4.01 3.57 1xu6A51 SER 355 H -0.03 0.04 0.07 -0.55 8.46 8.01 1xu6A51 SER 355 HA 0.10 0.01 0.47 -0.75 4.49 4.32 1xu6A51 SER 355 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1xu6A51 SER 355 HB3 0.03 0.07 0.02 -0.04 3.93 4.01 1xu6A51 HIS 356 H 0.28 0.08 0.21 -0.55 8.41 8.44 1xu6A51 HIS 356 HA -0.00 0.16 0.76 -0.75 4.63 4.79 1xu6A51 HIS 356 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.28 1xu6A51 HIS 356 HB3 -0.00 0.00 0.03 -0.04 3.20 3.18 1xu6A51 HIS 356 HD2 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1xu6A51 HIS 356 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 1xu6A51 MET 357 H 0.04 0.25 0.11 -0.55 8.47 8.33 1xu6A51 MET 357 HA 0.04 0.05 0.51 -0.75 4.52 4.36 1xu6A51 MET 357 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1xu6A51 MET 357 HB3 0.02 0.14 -0.21 -0.04 2.03 1.94 1xu6A51 MET 357 HG2 0.00 -0.03 -0.15 -0.04 2.63 2.41 1xu6A51 MET 357 HG3 0.00 0.01 -0.12 -0.04 2.56 2.41 1xu6A51 MET 357 HE3 0.00 0.03 -0.35 -0.04 2.10 1.75 1xu6A51 LEU 358 H 0.02 0.11 0.12 -0.55 8.37 8.07 1xu6A51 LEU 358 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1xu6A51 LEU 358 HB2 0.00 0.24 0.04 -0.04 1.64 1.88 1xu6A51 LEU 358 HB3 0.00 -0.05 0.22 -0.04 1.64 1.77 1xu6A51 LEU 358 HG 0.00 -0.06 -0.21 -0.04 1.64 1.33 1xu6A51 LEU 358 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1xu6A51 LEU 358 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1xu6A51 GLU 359 H 0.00 0.19 0.18 -0.55 8.60 8.42 1xu6A51 GLU 359 HA 0.01 0.04 0.47 -0.75 4.29 4.05 1xu6A51 GLU 359 HB2 0.01 0.17 -0.07 -0.04 2.09 2.16 1xu6A51 GLU 359 HB3 -0.00 -0.06 -0.09 -0.04 1.99 1.80 1xu6A51 GLU 359 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1xu6A51 GLU 359 HG3 -0.00 0.26 -0.12 -0.04 2.34 2.44 1xu6A51 VAL 360 H -0.00 0.12 0.14 -0.55 8.24 7.95 1xu6A51 VAL 360 HA -0.01 -0.02 0.45 -0.75 4.13 3.79 1xu6A51 VAL 360 HB -0.01 0.01 0.13 -0.04 2.12 2.21 1xu6A51 VAL 360 HG13 -0.01 0.00 0.07 -0.04 0.97 1.00 1xu6A51 VAL 360 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1xu6A51 LEU 361 H -0.02 0.05 0.18 -0.55 8.37 8.03 1xu6A51 LEU 361 HA -0.02 0.15 0.47 -0.75 4.35 4.19 1xu6A51 LEU 361 HB2 -0.03 0.01 0.23 -0.04 1.64 1.82 1xu6A51 LEU 361 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 1xu6A51 LEU 361 HG -0.02 0.06 0.10 -0.04 1.64 1.74 1xu6A51 LEU 361 HD13 -0.01 0.02 0.12 -0.04 0.93 1.02 1xu6A51 LEU 361 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.90 1xu6A51 THR 362 H -0.05 0.18 0.01 -0.55 8.28 7.87 1xu6A51 THR 362 HA -0.06 0.12 0.53 -0.75 4.39 4.22 1xu6A51 THR 362 HB -0.08 -0.06 0.10 -0.04 4.32 4.23 1xu6A51 THR 362 HG23 -0.09 -0.00 -0.01 -0.04 1.22 1.07 1xu6A51 GLN 363 H -0.06 0.12 0.04 -0.55 8.47 8.02 1xu6A51 GLN 363 HA -0.05 0.06 0.32 -0.75 4.36 3.93 1xu6A51 GLN 363 HB2 -0.44 0.22 0.04 -0.04 2.15 1.93 1xu6A51 GLN 363 HB3 -0.11 -0.08 0.18 -0.04 2.02 1.97 1xu6A51 GLN 363 HG2 -0.11 -0.06 -0.25 -0.04 2.40 1.94 1xu6A51 GLN 363 HG3 -0.09 0.04 -0.07 -0.04 2.39 2.23 1xu6A51 GLN 363 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1xu6A51 GLN 363 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1xu6A51 LYS 364 H -0.05 0.15 0.06 -0.55 8.42 8.03 1xu6A51 LYS 364 HA -0.01 0.10 0.66 -0.75 4.32 4.32 1xu6A51 LYS 364 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 1xu6A51 LYS 364 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 1xu6A51 LYS 364 HG2 -0.01 -0.08 -0.64 -0.04 1.46 0.69 1xu6A51 LYS 364 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.36 1xu6A51 LYS 364 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1xu6A51 LYS 364 HD3 -0.01 0.10 0.25 -0.04 1.68 1.97 1xu6A51 LYS 364 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1xu6A51 LYS 364 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1xu6A51 HIS 365 H 0.01 0.10 0.09 -0.55 8.41 8.07 1xu6A51 HIS 365 HA -0.00 0.23 0.94 -0.75 4.63 5.05 1xu6A51 HIS 365 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.31 1xu6A51 HIS 365 HB3 -0.00 0.03 0.02 -0.04 3.20 3.20 1xu6A51 HIS 365 HD2 -0.00 0.11 -0.58 -0.04 6.97 6.44 1xu6A51 HIS 365 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1xu6A51 LYS 366 H 0.07 -0.02 0.13 -0.55 8.42 8.04 1xu6A51 LYS 366 HA 0.04 0.19 0.51 -0.75 4.32 4.30 1xu6A51 LYS 366 HB2 0.01 0.09 -0.05 -0.04 1.87 1.87 1xu6A51 LYS 366 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 1xu6A51 LYS 366 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 1xu6A51 LYS 366 HG3 0.00 -0.14 -0.21 -0.04 1.46 1.08 1xu6A51 LYS 366 HD2 -0.00 0.11 -0.14 -0.04 1.69 1.61 1xu6A51 LYS 366 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 1xu6A51 LYS 366 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xu6A51 LYS 366 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1xu6A51 PRO 367 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1xu6A51 PRO 367 HB2 0.01 0.03 0.24 -0.04 2.28 2.51 1xu6A51 PRO 367 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 1xu6A51 PRO 367 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1xu6A51 PRO 367 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1xu6A51 PRO 367 HD2 0.01 0.06 0.11 -0.04 3.68 3.82 1xu6A51 PRO 367 HD3 0.02 0.22 0.23 -0.04 3.65 4.07 1xu6A51 ALA 368 H 0.01 0.37 -0.76 -0.55 8.40 7.47 1xu6A51 ALA 368 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1xu6A51 ALA 368 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.38 1xu6A51 GLU 369 H 0.00 0.09 0.09 -0.55 8.60 8.23 1xu6A51 GLU 369 HA -0.01 -0.07 0.41 -0.75 4.29 3.87 1xu6A51 GLU 369 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1xu6A51 GLU 369 HB3 -0.00 0.02 0.17 -0.04 1.99 2.13 1xu6A51 GLU 369 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.22 1xu6A51 GLU 369 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1xu6A51 SER 370 H -0.01 -0.02 0.16 -0.55 8.46 8.05 1xu6A51 SER 370 HA -0.01 -0.05 0.43 -0.75 4.49 4.11 1xu6A51 SER 370 HB2 -0.01 0.27 0.08 -0.04 3.95 4.25 1xu6A51 SER 370 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1xu6A51 GLN 371 H -0.01 0.18 0.14 -0.55 8.47 8.23 1xu6A51 GLN 371 HA -0.01 0.09 0.47 -0.75 4.36 4.16 1xu6A51 GLN 371 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.04 1xu6A51 GLN 371 HB3 -0.01 0.30 -0.15 -0.04 2.02 2.12 1xu6A51 GLN 371 HG2 -0.01 -0.10 -0.14 -0.04 2.40 2.10 1xu6A51 GLN 371 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.19 1xu6A51 GLN 371 HE21 -0.01 -0.05 -0.10 -0.04 6.97 6.77 1xu6A51 GLN 371 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 1xu6A51 GLN 372 H -0.01 0.28 0.11 -0.55 8.47 8.30 1xu6A51 GLN 372 HA -0.01 0.07 0.65 -0.75 4.36 4.31 1xu6A51 GLN 372 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 1xu6A51 GLN 372 HB3 -0.01 0.06 -0.16 -0.04 2.02 1.87 1xu6A51 GLN 372 HG2 -0.01 0.08 -0.15 -0.04 2.40 2.28 1xu6A51 GLN 372 HG3 -0.00 -0.00 -0.08 -0.04 2.39 2.27 1xu6A51 GLN 372 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1xu6A51 GLN 372 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.68 1xu6A51 GLN 373 H -0.01 0.11 0.13 -0.55 8.47 8.15 1xu6A51 GLN 373 HA -0.01 0.05 0.44 -0.75 4.36 4.09 1xu6A51 GLN 373 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 1xu6A51 GLN 373 HB3 -0.02 0.06 0.16 -0.04 2.02 2.18 1xu6A51 GLN 373 HG2 -0.01 0.02 -0.23 -0.04 2.40 2.15 1xu6A51 GLN 373 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1xu6A51 GLN 373 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1xu6A51 GLN 373 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 1xu6A51 ALA 374 H -0.01 0.14 0.21 -0.55 8.40 8.20 1xu6A51 ALA 374 HA -0.00 0.20 0.90 -0.75 4.34 4.68 1xu6A51 ALA 374 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 1xu6A51 ALA 375 H 0.00 0.19 0.07 -0.55 8.40 8.12 1xu6A51 ALA 375 HA 0.00 -0.08 0.39 -0.75 4.34 3.91 1xu6A51 ALA 375 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1xu6A51 GLU 376 H 0.01 0.03 0.28 -0.55 8.60 8.37 1xu6A51 GLU 376 HA 0.01 0.16 0.48 -0.75 4.29 4.18 1xu6A51 GLU 376 HB2 0.01 -0.06 0.11 -0.04 2.09 2.12 1xu6A51 GLU 376 HB3 0.01 -0.14 0.23 -0.04 1.99 2.05 1xu6A51 GLU 376 HG2 0.00 0.26 0.23 -0.04 2.34 2.79 1xu6A51 GLU 376 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1xu6A51 THR 377 H 0.01 0.16 0.22 -0.55 8.28 8.12 1xu6A51 THR 377 HA 0.01 0.22 0.67 -0.75 4.39 4.54 1xu6A51 THR 377 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1xu6A51 THR 377 HG23 0.01 0.13 -0.30 -0.04 1.22 1.02 1xu6A51 GLU 378 H 0.02 0.27 0.13 -0.55 8.60 8.47 1xu6A51 GLU 378 HA 0.03 -0.12 0.49 -0.75 4.29 3.93 1xu6A51 GLU 378 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1xu6A51 GLU 378 HB3 0.02 0.01 0.12 -0.04 1.99 2.09 1xu6A51 GLU 378 HG2 0.02 0.04 -0.11 -0.04 2.34 2.26 1xu6A51 GLU 378 HG3 0.03 -0.02 0.12 -0.04 2.34 2.43 1xu6A51 GLY 379 H 0.02 0.06 -0.24 -0.55 8.43 7.72 1xu6A51 GLY 379 HA2 0.02 0.14 0.43 -0.51 4.01 4.09 1xu6A51 GLY 379 HA3 0.02 0.06 0.26 -0.51 4.01 3.84 1xu6A51 SER 380 H 0.02 0.00 -0.18 -0.55 8.46 7.76 1xu6A51 SER 380 HA 0.02 0.13 0.48 -0.75 4.49 4.36 1xu6A51 SER 380 HB2 0.02 -0.23 0.26 -0.04 3.95 3.96 1xu6A51 SER 380 HB3 0.01 0.08 0.06 -0.04 3.93 4.05 1xu6A51 CYS 381 H 0.03 0.53 0.07 -0.55 8.50 8.58 1xu6A51 CYS 381 HA 0.04 -0.00 0.40 -0.75 4.58 4.26 1xu6A51 CYS 381 HB2 0.05 -0.10 0.20 -0.04 2.97 3.07 1xu6A51 CYS 381 HB3 0.06 0.25 -0.04 -0.04 2.97 3.20 1xu6A51 ASN 382 H 0.04 0.29 -0.20 -0.55 8.53 8.12 1xu6A51 ASN 382 HA 0.07 -0.02 0.32 -0.75 4.76 4.38 1xu6A51 ASN 382 HB2 0.03 0.11 0.08 -0.04 2.88 3.06 1xu6A51 ASN 382 HB3 0.04 -0.04 0.05 -0.04 2.79 2.80 1xu6A51 ASN 382 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.88 1xu6A51 ASN 382 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1xu6A51 LYS 383 H 0.04 0.26 -0.55 -0.55 8.42 7.61 1xu6A51 LYS 383 HA 0.04 0.06 0.59 -0.75 4.32 4.26 1xu6A51 LYS 383 HB2 0.02 0.08 0.11 -0.04 1.87 2.04 1xu6A51 LYS 383 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 1xu6A51 LYS 383 HG2 0.02 0.30 0.17 -0.04 1.46 1.92 1xu6A51 LYS 383 HG3 0.02 -0.10 0.04 -0.04 1.46 1.38 1xu6A51 LYS 383 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 1xu6A51 LYS 383 HD3 0.03 0.00 -0.27 -0.04 1.68 1.40 1xu6A51 LYS 383 HE2 0.02 0.06 0.02 -0.04 2.99 3.05 1xu6A51 LYS 383 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 1xu6A51 LYS 384 H 0.04 0.27 -0.04 -0.55 8.42 8.13 1xu6A51 LYS 384 HA 0.02 -0.11 0.40 -0.75 4.32 3.88 1xu6A51 LYS 384 HB2 0.04 0.09 0.12 -0.04 1.87 2.09 1xu6A51 LYS 384 HB3 0.01 -0.07 -0.67 -0.04 1.79 1.02 1xu6A51 LYS 384 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.31 1xu6A51 LYS 384 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 1xu6A51 LYS 384 HD2 0.02 0.35 0.09 -0.04 1.69 2.11 1xu6A51 LYS 384 HD3 0.01 -0.14 -0.08 -0.04 1.68 1.43 1xu6A51 LYS 384 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1xu6A51 LYS 384 HE3 0.01 0.03 -0.24 -0.04 2.99 2.75 1xu6A51 ASP 385 H 0.01 0.02 0.15 -0.55 8.40 8.04 1xu6A51 ASP 385 HA 0.10 0.25 0.37 -0.75 4.63 4.61 1xu6A51 ASP 385 HB2 -0.02 -0.11 0.08 -0.04 2.71 2.62 1xu6A51 ASP 385 HB3 0.02 -0.13 0.19 -0.04 2.70 2.74 1xu6A51 GLN 386 H -0.02 0.16 0.11 -0.55 8.47 8.18 1xu6A51 GLN 386 HA -1.37 0.14 0.32 -0.75 4.36 2.69 1xu6A51 GLN 386 HB2 -0.13 0.03 0.12 -0.04 2.15 2.14 1xu6A51 GLN 386 HB3 -0.22 -0.08 0.13 -0.04 2.02 1.81 1xu6A51 GLN 386 HG2 -1.46 0.02 -0.00 -0.04 2.40 0.91 1xu6A51 GLN 386 HG3 -0.21 -0.01 -0.02 -0.04 2.39 2.11 1xu6A51 GLN 386 HE21 -0.98 -0.00 -0.09 -0.04 6.97 5.86 1xu6A51 GLN 386 HE22 -0.38 0.03 -0.17 -0.04 7.69 7.12 1xu6A51 ASN 387 H -0.18 0.05 -0.11 -0.55 8.53 7.74 1xu6A51 ASN 387 HA -0.21 0.14 0.37 -0.75 4.76 4.30 1xu6A51 ASN 387 HB2 -0.11 -0.01 0.05 -0.04 2.88 2.77 1xu6A51 ASN 387 HB3 -0.08 -0.04 -0.02 -0.04 2.79 2.60 1xu6A51 ASN 387 HD21 -0.05 -0.03 -0.14 -0.04 7.03 6.77 1xu6A51 ASN 387 HD22 -0.05 0.02 -0.09 -0.04 7.74 7.58 1xu6A51 GLU 388 H -0.11 -0.07 -0.62 -0.55 8.60 7.26 1xu6A51 GLU 388 HA -0.05 0.09 0.41 -0.75 4.29 3.99 1xu6A51 GLU 388 HB2 -0.02 -0.07 0.03 -0.04 2.09 1.99 1xu6A51 GLU 388 HB3 -0.02 0.01 0.07 -0.04 1.99 2.02 1xu6A51 GLU 388 HG2 -0.03 0.07 -0.05 -0.04 2.34 2.30 1xu6A51 GLU 388 HG3 -0.04 -0.09 -0.04 -0.04 2.34 2.13 1xu6A51 CYS 389 H -0.17 0.35 -0.56 -0.55 8.50 7.57 1xu6A51 CYS 389 HA 0.01 -0.07 0.30 -0.75 4.58 4.08 1xu6A51 CYS 389 HB2 -0.16 0.08 -0.01 -0.04 2.97 2.84 1xu6A51 CYS 389 HB3 -0.26 0.01 0.09 -0.04 2.97 2.77 1xu6A51 LYS 390 H -0.00 0.07 0.28 -0.55 8.42 8.21 1xu6A51 LYS 390 HA -0.03 0.12 0.39 -0.75 4.32 4.04 1xu6A51 LYS 390 HB2 0.00 -0.13 0.13 -0.04 1.87 1.83 1xu6A51 LYS 390 HB3 -0.01 -0.10 0.14 -0.04 1.79 1.78 1xu6A51 LYS 390 HG2 -0.01 0.39 0.15 -0.04 1.46 1.94 1xu6A51 LYS 390 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.48 1xu6A51 LYS 390 HD2 -0.01 -0.20 0.12 -0.04 1.69 1.55 1xu6A51 LYS 390 HD3 -0.03 0.09 -0.01 -0.04 1.68 1.69 1xu6A51 LYS 390 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1xu6A51 LYS 390 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xu6A51 SER 391 H -0.02 0.06 0.12 -0.55 8.46 8.08 1xu6A51 SER 391 HA -0.01 0.13 0.33 -0.75 4.49 4.19 1xu6A51 SER 391 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1xu6A51 SER 391 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 1xu6A51 PRO 392 HA 0.01 0.02 0.15 -0.51 4.44 4.11 1xu6A51 PRO 392 HB2 0.01 -0.05 -0.13 -0.04 2.28 2.07 1xu6A51 PRO 392 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 1xu6A51 PRO 392 HG2 0.00 -0.06 0.02 -0.04 2.03 1.95 1xu6A51 PRO 392 HG3 0.00 0.07 -0.12 -0.04 2.03 1.94 1xu6A51 PRO 392 HD2 -0.00 -0.01 -0.13 -0.04 3.68 3.51 1xu6A51 PRO 392 HD3 -0.00 0.14 -0.03 -0.04 3.65 3.71 1xu6A51 CYS 393 H 0.02 0.06 -0.71 -0.55 8.50 7.32 1xu6A51 CYS 393 HA 0.03 -0.20 0.20 -0.75 4.58 3.86 1xu6A51 CYS 393 HB2 0.05 0.30 -0.21 -0.04 2.97 3.07 1xu6A51 CYS 393 HB3 0.07 0.04 -0.31 -0.04 2.97 2.73 1xu6A51 LYS 394 H 0.03 0.38 -0.26 -0.55 8.42 8.01 1xu6A51 LYS 394 HA -0.01 0.17 0.91 -0.75 4.32 4.64 1xu6A51 LYS 394 HB2 -0.01 -0.09 -0.00 -0.04 1.87 1.73 1xu6A51 LYS 394 HB3 -0.03 0.09 0.16 -0.04 1.79 1.97 1xu6A51 LYS 394 HG2 -0.54 0.05 -0.24 -0.04 1.46 0.68 1xu6A51 LYS 394 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1xu6A51 LYS 394 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.71 1xu6A51 LYS 394 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 1xu6A51 LYS 394 HE2 0.11 0.06 -0.04 -0.04 2.99 3.08 1xu6A51 LYS 394 HE3 0.45 -0.02 -0.06 -0.04 2.99 3.33 1xu6A51 TRP 395 H 0.10 0.19 0.08 -0.55 7.97 7.80 1xu6A51 TRP 395 HA -0.14 0.25 0.69 -0.75 4.62 4.66 1xu6A51 TRP 395 HB2 -0.07 0.11 0.02 -0.04 3.23 3.25 1xu6A51 TRP 395 HB3 -0.09 -0.04 0.05 -0.04 3.23 3.11 1xu6A51 TRP 395 HD1 -0.02 -0.02 -0.13 -0.04 7.22 7.01 1xu6A51 TRP 395 HE1 0.00 -0.07 -0.09 -0.04 10.20 10.01 1xu6A51 TRP 395 HE3 -0.03 0.05 -0.04 -0.04 7.59 7.53 1xu6A51 TRP 395 HZ2 0.01 -0.07 -0.01 -0.04 7.44 7.33 1xu6A51 TRP 395 HZ3 0.01 0.12 -0.34 -0.04 7.13 6.88 1xu6A51 TRP 395 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.07 1xu6A51 HIS 396 H -1.35 0.52 0.28 -0.55 8.41 7.31 1xu6A51 HIS 396 HA -0.35 0.14 0.86 -0.75 4.63 4.52 1xu6A51 HIS 396 HB2 -0.40 -0.12 0.18 -0.04 3.26 2.87 1xu6A51 HIS 396 HB3 -0.27 0.03 -0.01 -0.04 3.20 2.90 1xu6A51 HIS 396 HD2 -0.11 -0.14 -0.20 -0.04 6.97 6.48 1xu6A51 HIS 396 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.58 1xu6A51 ASN 397 H -0.23 0.21 0.09 -0.55 8.53 8.05 1xu6A51 ASN 397 HA -0.26 0.05 0.66 -0.75 4.76 4.45 1xu6A51 ASN 397 HB2 0.11 0.04 0.06 -0.04 2.88 3.05 1xu6A51 ASN 397 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1xu6A51 ASN 397 HD21 0.03 0.02 -0.09 -0.04 7.03 6.95 1xu6A51 ASN 397 HD22 0.04 0.01 -0.05 -0.04 7.74 7.71 1xu6A51 ASP 398 H -0.05 0.15 0.19 -0.55 8.40 8.15 1xu6A51 ASP 398 HA -0.03 0.02 0.36 -0.75 4.63 4.23 1xu6A51 ASP 398 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.60 1xu6A51 ASP 398 HB3 -0.04 0.24 0.05 -0.04 2.70 2.91 1xu6A51 ALA 399 H -0.15 0.10 -0.22 -0.55 8.40 7.59 1xu6A51 ALA 399 HA -0.11 0.27 0.51 -0.75 4.34 4.26 1xu6A51 ALA 399 HB3 -0.17 0.03 -0.04 -0.04 1.41 1.19 1xu6A51 GLU 400 H -0.05 0.05 -0.86 -0.55 8.60 7.19 1xu6A51 GLU 400 HA -0.02 0.04 0.30 -0.75 4.29 3.85 1xu6A51 GLU 400 HB2 -0.03 0.01 -0.16 -0.04 2.09 1.86 1xu6A51 GLU 400 HB3 -0.04 0.27 0.27 -0.04 1.99 2.45 1xu6A51 GLU 400 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 1xu6A51 GLU 400 HG3 -0.01 0.02 -0.16 -0.04 2.34 2.15 1xu6A51 ASN 401 H -0.05 0.56 -0.83 -0.55 8.53 7.66 1xu6A51 ASN 401 HA 0.00 0.17 0.78 -0.75 4.76 4.96 1xu6A51 ASN 401 HB2 -0.02 0.05 0.01 -0.04 2.88 2.88 1xu6A51 ASN 401 HB3 0.00 0.04 0.17 -0.04 2.79 2.96 1xu6A51 ASN 401 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 1xu6A51 ASN 401 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 1xu6A51 LYS 402 H -0.08 -0.19 -0.34 -0.55 8.42 7.26 1xu6A51 LYS 402 HA -0.32 -0.04 0.43 -0.75 4.32 3.63 1xu6A51 LYS 402 HB2 0.11 0.30 0.05 -0.04 1.87 2.29 1xu6A51 LYS 402 HB3 0.12 0.02 0.01 -0.04 1.79 1.89 1xu6A51 LYS 402 HG2 0.06 -0.05 -0.32 -0.04 1.46 1.11 1xu6A51 LYS 402 HG3 0.25 0.01 -0.08 -0.04 1.46 1.60 1xu6A51 LYS 402 HD2 0.36 0.06 0.04 -0.04 1.69 2.12 1xu6A51 LYS 402 HD3 -0.08 -0.16 0.11 -0.04 1.68 1.51 1xu6A51 LYS 402 HE2 0.09 0.02 -0.02 -0.04 2.99 3.03 1xu6A51 LYS 402 HE3 0.22 0.05 -0.00 -0.04 2.99 3.21 1xu6A51 LYS 403 H -0.62 0.35 0.28 -0.55 8.42 7.88 1xu6A51 LYS 403 HA -0.04 0.29 0.96 -0.75 4.32 4.77 1xu6A51 LYS 403 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1xu6A51 LYS 403 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 1xu6A51 LYS 403 HG2 -0.05 0.12 -0.12 -0.04 1.46 1.37 1xu6A51 LYS 403 HG3 -0.12 -0.13 -0.28 -0.04 1.46 0.89 1xu6A51 LYS 403 HD2 -0.11 0.04 -0.03 -0.04 1.69 1.54 1xu6A51 LYS 403 HD3 -0.23 -0.03 -0.03 -0.04 1.68 1.35 1xu6A51 LYS 403 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xu6A51 LYS 403 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 1xu6A51 CYS 404 H 0.08 0.18 -0.03 -0.55 8.50 8.18 1xu6A51 CYS 404 HA 0.16 0.38 0.61 -0.75 4.58 4.97 1xu6A51 CYS 404 HB2 0.61 -0.02 -0.26 -0.04 2.97 3.26 1xu6A51 CYS 404 HB3 0.22 0.25 -0.03 -0.04 2.97 3.37 1xu6A51 THR 405 H 0.09 0.33 0.05 -0.55 8.28 8.20 1xu6A51 THR 405 HA 0.06 0.09 0.74 -0.75 4.39 4.53 1xu6A51 THR 405 HB 0.06 0.02 0.04 -0.04 4.32 4.41 1xu6A51 THR 405 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.22 1xu6A51 LEU 406 H 0.04 0.12 0.20 -0.55 8.37 8.18 1xu6A51 LEU 406 HA 0.03 0.05 0.27 -0.75 4.35 3.95 1xu6A51 LEU 406 HB2 0.03 0.04 -0.42 -0.04 1.64 1.25 1xu6A51 LEU 406 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.48 1xu6A51 LEU 406 HG 0.02 -0.10 -0.44 -0.04 1.64 1.08 1xu6A51 LEU 406 HD13 0.02 0.07 -0.39 -0.04 0.93 0.59 1xu6A51 LEU 406 HD23 0.02 0.05 -0.40 -0.04 0.89 0.52 1xu6A51 ASP 407 H 0.02 0.50 0.15 -0.55 8.40 8.53 1xu6A51 ASP 407 HA 0.03 0.17 0.94 -0.75 4.63 5.02 1xu6A51 ASP 407 HB2 0.02 0.17 0.03 -0.04 2.71 2.89 1xu6A51 ASP 407 HB3 0.02 0.07 0.17 -0.04 2.70 2.91 1xu6A51 LYS 408 H 0.02 0.24 0.16 -0.55 8.42 8.29 1xu6A51 LYS 408 HA 0.01 0.11 0.44 -0.75 4.32 4.13 1xu6A51 LYS 408 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 1xu6A51 LYS 408 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 1xu6A51 LYS 408 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1xu6A51 LYS 408 HG3 0.01 0.01 0.02 -0.04 1.46 1.47 1xu6A51 LYS 408 HD2 0.02 -0.12 -0.04 -0.04 1.69 1.51 1xu6A51 LYS 408 HD3 0.02 0.04 0.09 -0.04 1.68 1.78 1xu6A51 LYS 408 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 1xu6A51 LYS 408 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1xu6A51 GLU 409 H 0.01 0.10 -0.01 -0.55 8.60 8.16 1xu6A51 GLU 409 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1xu6A51 GLU 409 HB2 0.01 -0.04 0.09 -0.04 2.09 2.12 1xu6A51 GLU 409 HB3 0.01 0.09 -0.02 -0.04 1.99 2.02 1xu6A51 GLU 409 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1xu6A51 GLU 409 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1xu6A51 GLU 410 H 0.01 0.03 -0.28 -0.55 8.60 7.82 1xu6A51 GLU 410 HA 0.01 0.11 0.43 -0.75 4.29 4.08 1xu6A51 GLU 410 HB2 0.01 0.12 0.13 -0.04 2.09 2.32 1xu6A51 GLU 410 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1xu6A51 GLU 410 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 1xu6A51 GLU 410 HG3 0.01 -0.15 0.01 -0.04 2.34 2.17 1xu6A51 ALA 411 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1xu6A51 ALA 411 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1xu6A51 ALA 411 HB3 0.01 0.11 0.08 -0.04 1.41 1.56 1xu6A51 LYS 412 H 0.01 0.58 -0.14 -0.55 8.42 8.32 1xu6A51 LYS 412 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1xu6A51 LYS 412 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1xu6A51 LYS 412 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 1xu6A51 LYS 412 HG2 0.01 0.13 0.25 -0.04 1.46 1.81 1xu6A51 LYS 412 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 1xu6A51 LYS 412 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1xu6A51 LYS 412 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1xu6A51 LYS 412 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1xu6A51 LYS 412 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xu6A51 LYS 413 H 0.01 0.35 -0.33 -0.55 8.42 7.89 1xu6A51 LYS 413 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1xu6A51 LYS 413 HB2 0.00 0.09 0.17 -0.04 1.87 2.10 1xu6A51 LYS 413 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1xu6A51 LYS 413 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1xu6A51 LYS 413 HG3 0.01 0.28 0.14 -0.04 1.46 1.84 1xu6A51 LYS 413 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1xu6A51 LYS 413 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xu6A51 LYS 413 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1xu6A51 LYS 413 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1xu6A51 VAL 414 H 0.00 0.60 -0.09 -0.55 8.24 8.21 1xu6A51 VAL 414 HA 0.00 0.05 0.36 -0.75 4.13 3.78 1xu6A51 VAL 414 HB 0.00 0.05 0.13 -0.04 2.12 2.26 1xu6A51 VAL 414 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 1xu6A51 VAL 414 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1xu6A51 ALA 415 H 0.00 0.55 -0.18 -0.55 8.40 8.22 1xu6A51 ALA 415 HA 0.00 0.00 0.55 -0.75 4.34 4.14 1xu6A51 ALA 415 HB3 0.00 0.05 0.10 -0.04 1.41 1.53 1xu6A51 ASP 416 H 0.00 0.47 -0.29 -0.55 8.40 8.03 1xu6A51 ASP 416 HA 0.00 -0.00 0.53 -0.75 4.63 4.41 1xu6A51 ASP 416 HB2 0.00 0.06 0.17 -0.04 2.71 2.90 1xu6A51 ASP 416 HB3 0.00 0.08 0.21 -0.04 2.70 2.95 1xu6A51 GLU 417 H 0.00 0.32 -1.04 -0.55 8.60 7.33 1xu6A51 GLU 417 HA 0.00 0.16 0.49 -0.75 4.29 4.19 1xu6A51 GLU 417 HB2 0.00 -0.10 0.12 -0.04 2.09 2.07 1xu6A51 GLU 417 HB3 0.00 -0.05 0.17 -0.04 1.99 2.07 1xu6A51 GLU 417 HG2 0.00 0.30 0.08 -0.04 2.34 2.68 1xu6A51 GLU 417 HG3 -0.00 -0.08 0.10 -0.04 2.34 2.31 1xu6A51 THR 418 H 0.00 0.06 -0.89 -0.55 8.28 6.91 1xu6A51 THR 418 HA 0.00 0.00 0.25 -0.75 4.39 3.89 1xu6A51 THR 418 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 1xu6A51 THR 418 HG23 0.00 0.03 -0.05 -0.04 1.22 1.15 1xu6A51 ALA 419 H 0.00 0.05 -0.25 -0.55 8.40 7.66 1xu6A51 ALA 419 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1xu6A51 ALA 419 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35 1xu6A51 LYS 420 H 0.00 0.18 0.05 -0.55 8.42 8.09 1xu6A51 LYS 420 HA 0.00 0.08 0.36 -0.75 4.32 4.01 1xu6A51 LYS 420 HB2 0.00 0.12 -0.12 -0.04 1.87 1.83 1xu6A51 LYS 420 HB3 0.00 0.01 0.22 -0.04 1.79 1.98 1xu6A51 LYS 420 HG2 0.00 0.01 0.21 -0.04 1.46 1.64 1xu6A51 LYS 420 HG3 0.00 -0.12 0.02 -0.04 1.46 1.32 1xu6A51 LYS 420 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1xu6A51 LYS 420 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1xu6A51 LYS 420 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1xu6A51 LYS 420 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1xu6A51 ASP 421 H -0.00 0.04 -0.22 -0.55 8.40 7.67 1xu6A51 ASP 421 HA -0.00 0.03 0.20 -0.75 4.63 4.10 1xu6A51 ASP 421 HB2 -0.00 0.19 -0.05 -0.04 2.71 2.81 1xu6A51 ASP 421 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.78 1xu6A51 GLY 422 H 0.00 0.02 -0.42 -0.55 8.43 7.48 1xu6A51 GLY 422 HA2 0.00 0.05 0.44 -0.51 4.01 3.99 1xu6A51 GLY 422 HA3 0.00 0.00 0.22 -0.51 4.01 3.72 1xu6A51 LYS 423 H -0.00 0.14 0.19 -0.55 8.42 8.19 1xu6A51 LYS 423 HA -0.00 0.11 0.39 -0.75 4.32 4.07 1xu6A51 LYS 423 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 1xu6A51 LYS 423 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.80 1xu6A51 LYS 423 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 1xu6A51 LYS 423 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 1xu6A51 LYS 423 HD2 -0.00 0.05 0.13 -0.04 1.69 1.83 1xu6A51 LYS 423 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1xu6A51 LYS 423 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1xu6A51 LYS 423 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1xu6A51 THR 424 H 0.00 -0.13 -0.17 -0.55 8.28 7.43 1xu6A51 THR 424 HA 0.00 0.17 0.59 -0.75 4.39 4.40 1xu6A51 THR 424 HB 0.00 -0.08 -0.04 -0.04 4.32 4.16 1xu6A51 THR 424 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1xu6A51 GLY 425 H 0.00 -0.04 0.06 -0.55 8.43 7.91 1xu6A51 GLY 425 HA2 0.00 0.03 0.43 -0.51 4.01 3.95 1xu6A51 GLY 425 HA3 0.00 0.13 0.46 -0.51 4.01 4.08 1xu6A51 ASN 426 H 0.00 0.15 0.12 -0.55 8.53 8.25 1xu6A51 ASN 426 HA 0.00 0.04 0.43 -0.75 4.76 4.47 1xu6A51 ASN 426 HB2 0.00 0.00 0.02 -0.04 2.88 2.86 1xu6A51 ASN 426 HB3 0.00 0.19 -0.13 -0.04 2.79 2.81 1xu6A51 ASN 426 HD21 0.00 0.03 -0.27 -0.04 7.03 6.74 1xu6A51 ASN 426 HD22 0.00 0.00 -0.10 -0.04 7.74 7.60 1xu6A51 THR 427 H 0.00 0.13 0.07 -0.55 8.28 7.93 1xu6A51 THR 427 HA 0.00 -0.05 0.29 -0.75 4.39 3.87 1xu6A51 THR 427 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1xu6A51 THR 427 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1xu6A51 ASN 428 H 0.00 0.01 0.04 -0.55 8.53 8.04 1xu6A51 ASN 428 HA 0.00 0.12 0.38 -0.75 4.76 4.50 1xu6A51 ASN 428 HB2 0.00 0.28 -0.31 -0.04 2.88 2.81 1xu6A51 ASN 428 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 1xu6A51 ASN 428 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1xu6A51 ASN 428 HD22 0.00 0.12 0.03 -0.04 7.74 7.86 1xu6A51 THR 429 H 0.00 0.24 0.12 -0.55 8.28 8.10 1xu6A51 THR 429 HA 0.00 0.06 0.55 -0.75 4.39 4.25 1xu6A51 THR 429 HB 0.00 0.04 0.03 -0.04 4.32 4.35 1xu6A51 THR 429 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1xu6A51 THR 430 H 0.00 0.18 0.24 -0.55 8.28 8.15 1xu6A51 THR 430 HA 0.00 0.04 0.34 -0.75 4.39 4.01 1xu6A51 THR 430 HB 0.00 0.14 -0.02 -0.04 4.32 4.41 1xu6A51 THR 430 HG23 0.00 0.01 0.08 -0.04 1.22 1.26 1xu6A51 GLY 431 H 0.00 0.21 -0.35 -0.55 8.43 7.74 1xu6A51 GLY 431 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 1xu6A51 GLY 431 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 1xu6A51 SER 432 H 0.00 0.09 -0.56 -0.55 8.46 7.44 1xu6A51 SER 432 HA 0.00 0.11 0.44 -0.75 4.49 4.29 1xu6A51 SER 432 HB2 0.00 0.17 0.09 -0.04 3.95 4.17 1xu6A51 SER 432 HB3 0.00 -0.16 0.17 -0.04 3.93 3.90 1xu6A51 SER 433 H 0.00 0.61 -0.16 -0.55 8.46 8.37 1xu6A51 SER 433 HA 0.00 0.09 0.22 -0.75 4.49 4.05 1xu6A51 SER 433 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1xu6A51 SER 433 HB3 0.00 0.02 -0.12 -0.04 3.93 3.78