============================================================================= 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 6 0.900 17.258 -7.759 -77.391 -99.200 -91.000 TYR 12 0.840 12.288 -0.194 -68.161 -99.200 -91.000 HIS 39 0.900 9.135 -13.370 -26.006 -99.200 -91.000 HIS 52 0.900 0.469 -9.024 -6.435 -99.200 -91.000 PHE 63 1.000 1.671 -12.417 10.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i00A1 LYS 370 HA -0.00 -0.10 0.21 -0.75 4.32 3.67 3i00A1 ASP 371 H -0.00 0.05 0.05 -0.55 8.40 7.95 3i00A1 ASP 371 HA -0.06 0.32 0.99 -0.75 4.63 5.13 3i00A1 ASP 371 HB2 -0.01 0.11 0.07 -0.04 2.71 2.84 3i00A1 ASP 371 HB3 0.01 -0.15 0.25 -0.04 2.70 2.77 3i00A1 GLU 372 H 0.03 0.20 0.15 -0.55 8.60 8.44 3i00A1 GLU 372 HA 0.14 0.03 0.31 -0.75 4.29 4.01 3i00A1 GLU 372 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 3i00A1 GLU 372 HB3 0.03 0.01 0.03 -0.04 1.99 2.03 3i00A1 GLU 372 HG2 0.03 0.06 -0.00 -0.04 2.34 2.38 3i00A1 GLU 372 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 3i00A1 LYS 373 H 0.00 0.04 -0.32 -0.55 8.42 7.59 3i00A1 LYS 373 HA 0.01 0.04 0.63 -0.75 4.32 4.24 3i00A1 LYS 373 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 3i00A1 LYS 373 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 3i00A1 LYS 373 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 3i00A1 LYS 373 HG3 -0.00 -0.09 -0.02 -0.04 1.46 1.31 3i00A1 LYS 373 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 3i00A1 LYS 373 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3i00A1 LYS 373 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3i00A1 LYS 373 HE3 -0.00 0.05 -0.00 -0.04 2.99 2.99 3i00A1 ASP 374 H -0.06 1.13 0.18 -0.55 8.40 9.11 3i00A1 ASP 374 HA -0.04 0.02 0.42 -0.75 4.63 4.28 3i00A1 ASP 374 HB2 -0.23 -0.07 -0.01 -0.04 2.71 2.36 3i00A1 ASP 374 HB3 -0.23 -0.03 -0.04 -0.04 2.70 2.36 3i00A1 HIS 375 H -0.05 0.15 -0.53 -0.55 8.41 7.44 3i00A1 HIS 375 HA 0.02 0.10 0.53 -0.75 4.63 4.53 3i00A1 HIS 375 HB2 0.01 0.10 0.06 -0.04 3.26 3.40 3i00A1 HIS 375 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 3i00A1 HIS 375 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.85 3i00A1 HIS 375 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 3i00A1 LEU 376 H 0.06 0.40 -0.16 -0.55 8.37 8.12 3i00A1 LEU 376 HA 0.04 0.03 0.57 -0.75 4.35 4.24 3i00A1 LEU 376 HB2 0.03 0.08 0.28 -0.04 1.64 1.99 3i00A1 LEU 376 HB3 0.00 0.08 0.08 -0.04 1.64 1.77 3i00A1 LEU 376 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 3i00A1 LEU 376 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3i00A1 LEU 376 HD23 -0.00 -0.01 0.10 -0.04 0.89 0.93 3i00A1 ILE 377 H 0.04 0.27 -0.60 -0.55 8.25 7.41 3i00A1 ILE 377 HA -0.04 0.10 0.28 -0.75 4.18 3.76 3i00A1 ILE 377 HB 0.04 0.18 0.18 -0.04 1.89 2.24 3i00A1 ILE 377 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.32 3i00A1 ILE 377 HG13 -0.01 0.10 -0.07 -0.04 1.21 1.18 3i00A1 ILE 377 HG23 0.14 -0.04 -0.09 -0.04 0.93 0.89 3i00A1 ILE 377 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3i00A1 GLU 378 H 0.45 0.15 0.09 -0.55 8.60 8.74 3i00A1 GLU 378 HA 0.15 0.07 0.33 -0.75 4.29 4.08 3i00A1 GLU 378 HB2 0.09 0.21 0.22 -0.04 2.09 2.56 3i00A1 GLU 378 HB3 0.12 0.18 0.07 -0.04 1.99 2.31 3i00A1 GLU 378 HG2 0.09 -0.05 0.09 -0.04 2.34 2.43 3i00A1 GLU 378 HG3 0.06 0.06 0.11 -0.04 2.34 2.53 3i00A1 ARG 379 H 0.06 0.36 -0.46 -0.55 8.46 7.87 3i00A1 ARG 379 HA 0.05 0.06 0.50 -0.75 4.34 4.20 3i00A1 ARG 379 HB2 0.03 -0.03 0.10 -0.04 1.90 1.95 3i00A1 ARG 379 HB3 0.04 0.17 0.16 -0.04 1.80 2.13 3i00A1 ARG 379 HG2 0.02 0.07 0.16 -0.04 1.67 1.88 3i00A1 ARG 379 HG3 0.01 -0.00 -0.30 -0.04 1.67 1.34 3i00A1 ARG 379 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3i00A1 ARG 379 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 3i00A1 LEU 380 H -0.01 0.53 -0.12 -0.55 8.37 8.22 3i00A1 LEU 380 HA -0.03 0.01 0.51 -0.75 4.35 4.10 3i00A1 LEU 380 HB2 -0.15 0.26 0.27 -0.04 1.64 1.98 3i00A1 LEU 380 HB3 -0.14 -0.07 0.08 -0.04 1.64 1.46 3i00A1 LEU 380 HG -0.03 0.09 0.14 -0.04 1.64 1.79 3i00A1 LEU 380 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3i00A1 LEU 380 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 3i00A1 TYR 381 H 0.01 0.51 0.04 -0.55 8.29 8.30 3i00A1 TYR 381 HA 0.00 0.02 0.51 -0.75 4.56 4.34 3i00A1 TYR 381 HB2 0.01 0.00 0.29 -0.04 3.06 3.32 3i00A1 TYR 381 HB3 0.01 0.01 -0.01 -0.04 2.98 2.94 3i00A1 TYR 381 HD2 0.00 -0.25 -0.13 -0.04 7.15 6.72 3i00A1 TYR 381 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 3i00A1 ARG 382 H 0.12 0.46 -0.29 -0.55 8.46 8.19 3i00A1 ARG 382 HA 0.06 0.01 0.51 -0.75 4.34 4.17 3i00A1 ARG 382 HB2 0.06 0.18 0.20 -0.04 1.90 2.29 3i00A1 ARG 382 HB3 0.04 0.08 0.08 -0.04 1.80 1.96 3i00A1 ARG 382 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 3i00A1 ARG 382 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 3i00A1 ARG 382 HD2 0.03 0.00 0.01 -0.04 3.22 3.21 3i00A1 ARG 382 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 3i00A1 GLU 383 H 0.03 0.46 -0.20 -0.55 8.60 8.35 3i00A1 GLU 383 HA 0.02 0.00 0.43 -0.75 4.29 3.98 3i00A1 GLU 383 HB2 0.01 0.15 0.21 -0.04 2.09 2.41 3i00A1 GLU 383 HB3 -0.00 0.07 0.18 -0.04 1.99 2.20 3i00A1 GLU 383 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 3i00A1 GLU 383 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3i00A1 ILE 384 H 0.02 0.78 0.09 -0.55 8.25 8.59 3i00A1 ILE 384 HA 0.02 -0.02 0.50 -0.75 4.18 3.93 3i00A1 ILE 384 HB 0.08 0.09 0.21 -0.04 1.89 2.22 3i00A1 ILE 384 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.46 3i00A1 ILE 384 HG13 -0.02 -0.00 0.08 -0.04 1.21 1.23 3i00A1 ILE 384 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 3i00A1 ILE 384 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.67 3i00A1 SER 385 H 0.07 0.55 -0.24 -0.55 8.46 8.29 3i00A1 SER 385 HA 0.04 -0.02 0.47 -0.75 4.49 4.22 3i00A1 SER 385 HB2 0.04 0.16 0.20 -0.04 3.95 4.32 3i00A1 SER 385 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.84 3i00A1 GLY 386 H 0.03 0.54 -0.09 -0.55 8.43 8.36 3i00A1 GLY 386 HA2 0.01 0.00 0.53 -0.51 4.01 4.05 3i00A1 GLY 386 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 3i00A1 LEU 387 H 0.02 0.58 -0.07 -0.55 8.37 8.35 3i00A1 LEU 387 HA 0.01 0.01 0.44 -0.75 4.35 4.05 3i00A1 LEU 387 HB2 0.01 0.10 0.19 -0.04 1.64 1.90 3i00A1 LEU 387 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 3i00A1 LEU 387 HG 0.01 0.12 0.07 -0.04 1.64 1.80 3i00A1 LEU 387 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 3i00A1 LEU 387 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 3i00A1 LYS 388 H 0.02 0.69 0.07 -0.55 8.42 8.64 3i00A1 LYS 388 HA 0.01 -0.01 0.55 -0.75 4.32 4.12 3i00A1 LYS 388 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 3i00A1 LYS 388 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 3i00A1 LYS 388 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 3i00A1 LYS 388 HG3 0.02 0.04 0.12 -0.04 1.46 1.60 3i00A1 LYS 388 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.60 3i00A1 LYS 388 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 3i00A1 LYS 388 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3i00A1 LYS 388 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 3i00A1 ALA 389 H 0.01 0.49 -0.27 -0.55 8.40 8.08 3i00A1 ALA 389 HA 0.01 -0.00 0.52 -0.75 4.34 4.11 3i00A1 ALA 389 HB3 0.01 0.05 0.14 -0.04 1.41 1.56 3i00A1 GLN 390 H 0.01 0.38 -0.24 -0.55 8.47 8.08 3i00A1 GLN 390 HA 0.01 0.01 0.50 -0.75 4.36 4.12 3i00A1 GLN 390 HB2 0.01 0.19 0.24 -0.04 2.15 2.55 3i00A1 GLN 390 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 3i00A1 GLN 390 HG2 0.00 -0.07 0.07 -0.04 2.40 2.36 3i00A1 GLN 390 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 3i00A1 GLN 390 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3i00A1 GLN 390 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 3i00A1 LEU 391 H 0.01 0.60 0.03 -0.55 8.37 8.45 3i00A1 LEU 391 HA 0.00 0.00 0.46 -0.75 4.35 4.06 3i00A1 LEU 391 HB2 0.01 0.13 0.25 -0.04 1.64 1.99 3i00A1 LEU 391 HB3 0.01 0.00 -0.03 -0.04 1.64 1.57 3i00A1 LEU 391 HG 0.00 0.02 0.06 -0.04 1.64 1.68 3i00A1 LEU 391 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3i00A1 LEU 391 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3i00A1 GLU 392 H 0.01 0.53 -0.11 -0.55 8.60 8.48 3i00A1 GLU 392 HA 0.00 -0.00 0.42 -0.75 4.29 3.95 3i00A1 GLU 392 HB2 0.01 0.15 0.16 -0.04 2.09 2.36 3i00A1 GLU 392 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.89 3i00A1 GLU 392 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 3i00A1 GLU 392 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3i00A1 ASN 393 H 0.00 0.43 -0.29 -0.55 8.53 8.13 3i00A1 ASN 393 HA 0.00 0.01 0.45 -0.75 4.76 4.46 3i00A1 ASN 393 HB2 0.00 0.15 0.27 -0.04 2.88 3.26 3i00A1 ASN 393 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 3i00A1 ASN 393 HD21 0.00 -0.05 0.00 -0.04 7.03 6.95 3i00A1 ASN 393 HD22 0.00 -0.04 0.00 -0.04 7.74 7.67 3i00A1 MET 394 H 0.00 0.69 0.01 -0.55 8.47 8.63 3i00A1 MET 394 HA 0.00 -0.01 0.44 -0.75 4.52 4.19 3i00A1 MET 394 HB2 0.00 0.03 0.14 -0.04 2.15 2.27 3i00A1 MET 394 HB3 0.00 0.09 0.20 -0.04 2.03 2.29 3i00A1 MET 394 HG2 0.00 -0.02 -0.16 -0.04 2.63 2.41 3i00A1 MET 394 HG3 0.00 -0.04 0.05 -0.04 2.56 2.53 3i00A1 MET 394 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 3i00A1 LYS 395 H 0.00 0.76 0.00 -0.55 8.42 8.63 3i00A1 LYS 395 HA 0.00 -0.02 0.45 -0.75 4.32 4.00 3i00A1 LYS 395 HB2 0.00 0.10 0.15 -0.04 1.87 2.08 3i00A1 LYS 395 HB3 0.00 0.10 0.17 -0.04 1.79 2.02 3i00A1 LYS 395 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.36 3i00A1 LYS 395 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 3i00A1 LYS 395 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 3i00A1 LYS 395 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 3i00A1 LYS 395 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3i00A1 LYS 395 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 3i00A1 THR 396 H 0.00 0.55 -0.17 -0.55 8.28 8.11 3i00A1 THR 396 HA 0.00 0.01 0.47 -0.75 4.39 4.12 3i00A1 THR 396 HB 0.00 0.16 0.21 -0.04 4.32 4.65 3i00A1 THR 396 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3i00A1 GLU 397 H 0.00 0.70 0.03 -0.55 8.60 8.79 3i00A1 GLU 397 HA 0.00 0.02 0.60 -0.75 4.29 4.16 3i00A1 GLU 397 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 3i00A1 GLU 397 HB3 0.00 0.10 0.19 -0.04 1.99 2.24 3i00A1 GLU 397 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 3i00A1 GLU 397 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.12 3i00A1 SER 398 H 0.00 0.84 0.02 -0.55 8.46 8.78 3i00A1 SER 398 HA 0.00 -0.02 0.48 -0.75 4.49 4.21 3i00A1 SER 398 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 3i00A1 SER 398 HB3 0.00 0.14 0.19 -0.04 3.93 4.22 3i00A1 GLN 399 H 0.00 0.55 -0.13 -0.55 8.47 8.35 3i00A1 GLN 399 HA 0.00 -0.00 0.44 -0.75 4.36 4.05 3i00A1 GLN 399 HB2 0.00 0.32 0.24 -0.04 2.15 2.68 3i00A1 GLN 399 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 3i00A1 GLN 399 HG2 0.00 -0.06 0.10 -0.04 2.40 2.40 3i00A1 GLN 399 HG3 0.00 0.01 0.05 -0.04 2.39 2.42 3i00A1 GLN 399 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 3i00A1 GLN 399 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 3i00A1 ARG 400 H 0.00 0.40 -0.32 -0.55 8.46 7.98 3i00A1 ARG 400 HA 0.00 0.01 0.49 -0.75 4.34 4.09 3i00A1 ARG 400 HB2 0.00 0.18 0.22 -0.04 1.90 2.25 3i00A1 ARG 400 HB3 0.00 0.10 0.20 -0.04 1.80 2.06 3i00A1 ARG 400 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.53 3i00A1 ARG 400 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3i00A1 ARG 400 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.16 3i00A1 ARG 400 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 3i00A1 VAL 401 H 0.00 0.61 0.01 -0.55 8.24 8.32 3i00A1 VAL 401 HA 0.00 -0.00 0.43 -0.75 4.13 3.81 3i00A1 VAL 401 HB 0.01 0.13 0.21 -0.04 2.12 2.42 3i00A1 VAL 401 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3i00A1 VAL 401 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 3i00A1 VAL 402 H 0.01 0.53 -0.22 -0.55 8.24 8.01 3i00A1 VAL 402 HA 0.01 -0.00 0.42 -0.75 4.13 3.80 3i00A1 VAL 402 HB 0.01 0.12 0.18 -0.04 2.12 2.39 3i00A1 VAL 402 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3i00A1 VAL 402 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 3i00A1 LEU 403 H 0.01 0.50 -0.18 -0.55 8.37 8.16 3i00A1 LEU 403 HA 0.01 0.01 0.50 -0.75 4.35 4.11 3i00A1 LEU 403 HB2 0.01 0.17 0.25 -0.04 1.64 2.02 3i00A1 LEU 403 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 3i00A1 LEU 403 HG 0.01 0.07 0.10 -0.04 1.64 1.78 3i00A1 LEU 403 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3i00A1 LEU 403 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 3i00A1 GLN 404 H 0.01 0.55 -0.05 -0.55 8.47 8.43 3i00A1 GLN 404 HA 0.01 0.05 0.66 -0.75 4.36 4.33 3i00A1 GLN 404 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 3i00A1 GLN 404 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 3i00A1 GLN 404 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 3i00A1 GLN 404 HG3 0.01 0.16 0.10 -0.04 2.39 2.61 3i00A1 GLN 404 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 3i00A1 GLN 404 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 3i00A1 LEU 405 H 0.02 0.52 -0.15 -0.55 8.37 8.21 3i00A1 LEU 405 HA 0.09 0.01 0.51 -0.75 4.35 4.21 3i00A1 LEU 405 HB2 0.03 0.15 0.22 -0.04 1.64 2.00 3i00A1 LEU 405 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 3i00A1 LEU 405 HG 0.04 0.01 0.06 -0.04 1.64 1.71 3i00A1 LEU 405 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3i00A1 LEU 405 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 3i00A1 LYS 406 H 0.03 0.57 -0.07 -0.55 8.42 8.39 3i00A1 LYS 406 HA 0.02 -0.01 0.48 -0.75 4.32 4.05 3i00A1 LYS 406 HB2 0.02 0.10 0.22 -0.04 1.87 2.17 3i00A1 LYS 406 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3i00A1 LYS 406 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 3i00A1 LYS 406 HG3 0.01 0.18 0.13 -0.04 1.46 1.74 3i00A1 LYS 406 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 3i00A1 LYS 406 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3i00A1 LYS 406 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 3i00A1 LYS 406 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 3i00A1 GLY 407 H 0.03 0.61 -0.12 -0.55 8.43 8.41 3i00A1 GLY 407 HA2 0.03 -0.01 0.50 -0.51 4.01 4.02 3i00A1 GLY 407 HA3 0.03 0.08 0.33 -0.51 4.01 3.95 3i00A1 HIS 408 H 0.13 0.55 -0.19 -0.55 8.41 8.35 3i00A1 HIS 408 HA 0.00 -0.00 0.48 -0.75 4.63 4.35 3i00A1 HIS 408 HB2 0.00 0.09 0.17 -0.04 3.26 3.49 3i00A1 HIS 408 HB3 0.00 0.12 0.22 -0.04 3.20 3.49 3i00A1 HIS 408 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 3i00A1 HIS 408 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 3i00A1 VAL 409 H 0.03 0.62 0.03 -0.55 8.24 8.37 3i00A1 VAL 409 HA -0.15 0.01 0.49 -0.75 4.13 3.73 3i00A1 VAL 409 HB -0.06 -0.04 0.11 -0.04 2.12 2.09 3i00A1 VAL 409 HG13 -0.02 0.05 0.08 -0.04 0.97 1.05 3i00A1 VAL 409 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 3i00A1 SER 410 H 0.01 0.54 -0.18 -0.55 8.46 8.28 3i00A1 SER 410 HA -0.01 0.00 0.52 -0.75 4.49 4.26 3i00A1 SER 410 HB2 0.01 0.07 0.14 -0.04 3.95 4.12 3i00A1 SER 410 HB3 0.02 0.14 0.16 -0.04 3.93 4.21 3i00A1 GLU 411 H 0.03 0.47 -0.21 -0.55 8.60 8.35 3i00A1 GLU 411 HA 0.02 0.01 0.50 -0.75 4.29 4.07 3i00A1 GLU 411 HB2 0.08 0.23 0.24 -0.04 2.09 2.61 3i00A1 GLU 411 HB3 0.12 0.05 0.13 -0.04 1.99 2.24 3i00A1 GLU 411 HG2 0.06 -0.03 0.01 -0.04 2.34 2.33 3i00A1 GLU 411 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 3i00A1 LEU 412 H -0.04 0.67 0.01 -0.55 8.37 8.46 3i00A1 LEU 412 HA -0.02 -0.01 0.55 -0.75 4.35 4.12 3i00A1 LEU 412 HB2 -0.13 0.10 0.20 -0.04 1.64 1.78 3i00A1 LEU 412 HB3 -0.09 -0.06 0.07 -0.04 1.64 1.53 3i00A1 LEU 412 HG -0.33 0.22 0.09 -0.04 1.64 1.58 3i00A1 LEU 412 HD13 -0.40 -0.02 -0.02 -0.04 0.93 0.45 3i00A1 LEU 412 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3i00A1 GLU 413 H -0.02 0.54 -0.21 -0.55 8.60 8.35 3i00A1 GLU 413 HA -0.02 0.00 0.51 -0.75 4.29 4.03 3i00A1 GLU 413 HB2 -0.01 0.15 0.19 -0.04 2.09 2.38 3i00A1 GLU 413 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 3i00A1 GLU 413 HG2 -0.03 0.11 0.09 -0.04 2.34 2.48 3i00A1 GLU 413 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 3i00A1 ALA 414 H -0.00 0.47 -0.16 -0.55 8.40 8.16 3i00A1 ALA 414 HA -0.00 0.01 0.51 -0.75 4.34 4.09 3i00A1 ALA 414 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3i00A1 ASP 415 H 0.00 0.49 -0.10 -0.55 8.40 8.24 3i00A1 ASP 415 HA 0.01 0.02 0.51 -0.75 4.63 4.42 3i00A1 ASP 415 HB2 0.00 0.09 0.22 -0.04 2.71 2.98 3i00A1 ASP 415 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 3i00A1 LEU 416 H -0.00 0.63 -0.11 -0.55 8.37 8.34 3i00A1 LEU 416 HA 0.00 -0.02 0.43 -0.75 4.35 4.01 3i00A1 LEU 416 HB2 -0.01 0.26 0.25 -0.04 1.64 2.10 3i00A1 LEU 416 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 3i00A1 LEU 416 HG -0.01 0.01 0.04 -0.04 1.64 1.64 3i00A1 LEU 416 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 3i00A1 LEU 416 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3i00A1 ALA 417 H 0.00 0.57 -0.07 -0.55 8.40 8.36 3i00A1 ALA 417 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 3i00A1 ALA 417 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 3i00A1 GLU 418 H 0.01 0.50 -0.15 -0.55 8.60 8.41 3i00A1 GLU 418 HA 0.06 -0.01 0.58 -0.75 4.29 4.15 3i00A1 GLU 418 HB2 0.02 0.16 0.23 -0.04 2.09 2.45 3i00A1 GLU 418 HB3 0.02 0.17 0.23 -0.04 1.99 2.38 3i00A1 GLU 418 HG2 0.05 -0.08 0.02 -0.04 2.34 2.28 3i00A1 GLU 418 HG3 0.03 -0.01 0.07 -0.04 2.34 2.38 3i00A1 GLN 419 H 0.02 0.64 0.03 -0.55 8.47 8.61 3i00A1 GLN 419 HA 0.02 -0.04 0.29 -0.75 4.36 3.88 3i00A1 GLN 419 HB2 0.01 0.10 0.20 -0.04 2.15 2.43 3i00A1 GLN 419 HB3 0.01 -0.06 0.03 -0.04 2.02 1.97 3i00A1 GLN 419 HG2 0.01 0.14 0.09 -0.04 2.40 2.60 3i00A1 GLN 419 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 3i00A1 GLN 419 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3i00A1 GLN 419 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3i00A1 GLN 420 H 0.03 0.73 -0.10 -0.55 8.47 8.59 3i00A1 GLN 420 HA 0.02 -0.00 0.52 -0.75 4.36 4.15 3i00A1 GLN 420 HB2 0.04 0.12 0.14 -0.04 2.15 2.41 3i00A1 GLN 420 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.96 3i00A1 GLN 420 HG2 0.01 -0.05 0.02 -0.04 2.40 2.35 3i00A1 GLN 420 HG3 0.01 0.08 0.02 -0.04 2.39 2.46 3i00A1 GLN 420 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 3i00A1 GLN 420 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 3i00A1 HIS 421 H 0.13 0.61 -0.05 -0.55 8.41 8.55 3i00A1 HIS 421 HA -0.00 -0.01 0.59 -0.75 4.63 4.46 3i00A1 HIS 421 HB2 -0.00 0.11 0.24 -0.04 3.26 3.58 3i00A1 HIS 421 HB3 -0.00 0.12 0.31 -0.04 3.20 3.59 3i00A1 HIS 421 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.92 3i00A1 HIS 421 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.70 3i00A1 LEU 422 H 0.07 0.80 0.09 -0.55 8.37 8.77 3i00A1 LEU 422 HA -0.10 -0.02 0.31 -0.75 4.35 3.78 3i00A1 LEU 422 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3i00A1 LEU 422 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 3i00A1 LEU 422 HG 0.05 0.10 0.03 -0.04 1.64 1.79 3i00A1 LEU 422 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3i00A1 LEU 422 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 3i00A1 ARG 423 H -0.00 0.57 -0.27 -0.55 8.46 8.21 3i00A1 ARG 423 HA -0.02 -0.03 0.49 -0.75 4.34 4.03 3i00A1 ARG 423 HB2 0.00 0.29 0.21 -0.04 1.90 2.36 3i00A1 ARG 423 HB3 0.00 0.06 0.13 -0.04 1.80 1.96 3i00A1 ARG 423 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 3i00A1 ARG 423 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 3i00A1 ARG 423 HD2 -0.00 -0.09 -0.04 -0.04 3.22 3.04 3i00A1 ARG 423 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 3i00A1 GLN 424 H -0.02 0.71 -0.03 -0.55 8.47 8.58 3i00A1 GLN 424 HA -0.01 -0.03 0.58 -0.75 4.36 4.14 3i00A1 GLN 424 HB2 0.01 0.12 0.23 -0.04 2.15 2.47 3i00A1 GLN 424 HB3 -0.04 0.07 0.21 -0.04 2.02 2.21 3i00A1 GLN 424 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 3i00A1 GLN 424 HG3 -0.01 -0.05 -0.07 -0.04 2.39 2.23 3i00A1 GLN 424 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 3i00A1 GLN 424 HE22 -0.00 -0.06 0.10 -0.04 7.69 7.69 3i00A1 GLN 425 H -0.13 0.61 -0.17 -0.55 8.47 8.23 3i00A1 GLN 425 HA -0.08 0.00 0.45 -0.75 4.36 3.98 3i00A1 GLN 425 HB2 -0.18 0.16 0.14 -0.04 2.15 2.23 3i00A1 GLN 425 HB3 -0.11 -0.04 -0.01 -0.04 2.02 1.83 3i00A1 GLN 425 HG2 -0.14 -0.04 0.04 -0.04 2.40 2.22 3i00A1 GLN 425 HG3 -0.31 0.01 0.01 -0.04 2.39 2.06 3i00A1 GLN 425 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.86 3i00A1 GLN 425 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 3i00A1 ALA 426 H -0.05 0.49 -0.04 -0.55 8.40 8.25 3i00A1 ALA 426 HA -0.02 0.01 0.45 -0.75 4.34 4.02 3i00A1 ALA 426 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 3i00A1 ALA 427 H -0.01 0.55 -0.13 -0.55 8.40 8.26 3i00A1 ALA 427 HA 0.00 0.01 0.50 -0.75 4.34 4.10 3i00A1 ALA 427 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3i00A1 ASP 428 H -0.01 0.53 -0.06 -0.55 8.40 8.32 3i00A1 ASP 428 HA 0.03 0.00 0.59 -0.75 4.63 4.50 3i00A1 ASP 428 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 3i00A1 ASP 428 HB3 0.02 -0.06 0.08 -0.04 2.70 2.69 3i00A1 ASP 429 H 0.00 0.44 -0.27 -0.55 8.40 8.03 3i00A1 ASP 429 HA 0.03 0.01 0.44 -0.75 4.63 4.36 3i00A1 ASP 429 HB2 0.00 0.27 0.24 -0.04 2.71 3.19 3i00A1 ASP 429 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 3i00A1 CYS 430 H 0.03 0.42 -0.09 -0.55 8.50 8.31 3i00A1 CYS 430 HA 0.04 0.01 0.46 -0.75 4.58 4.34 3i00A1 CYS 430 HB2 0.02 0.13 0.13 -0.04 2.97 3.20 3i00A1 CYS 430 HB3 0.02 -0.04 0.06 -0.04 2.97 2.97 3i00A1 GLU 431 H 0.05 0.47 -0.15 -0.55 8.60 8.41 3i00A1 GLU 431 HA 0.02 0.00 0.46 -0.75 4.29 4.02 3i00A1 GLU 431 HB2 0.06 0.13 0.22 -0.04 2.09 2.46 3i00A1 GLU 431 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 3i00A1 GLU 431 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 3i00A1 GLU 431 HG3 0.02 0.20 0.11 -0.04 2.34 2.64 3i00A1 PHE 432 H 0.19 0.69 -0.08 -0.55 8.34 8.58 3i00A1 PHE 432 HA -0.00 -0.01 0.52 -0.75 4.62 4.37 3i00A1 PHE 432 HB2 -0.01 0.03 0.15 -0.04 3.15 3.29 3i00A1 PHE 432 HB3 -0.01 0.18 0.20 -0.04 3.06 3.38 3i00A1 PHE 432 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.18 3i00A1 PHE 432 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 3i00A1 PHE 432 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27 3i00A1 LEU 433 H 0.15 0.55 -0.09 -0.55 8.37 8.43 3i00A1 LEU 433 HA 0.02 0.00 0.51 -0.75 4.35 4.13 3i00A1 LEU 433 HB2 0.08 0.13 0.21 -0.04 1.64 2.02 3i00A1 LEU 433 HB3 0.03 -0.00 -0.03 -0.04 1.64 1.60 3i00A1 LEU 433 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 3i00A1 LEU 433 HD13 0.14 -0.01 0.01 -0.04 0.93 1.03 3i00A1 LEU 433 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 3i00A1 ARG 434 H -0.00 0.67 -0.09 -0.55 8.46 8.48 3i00A1 ARG 434 HA -0.02 -0.01 0.49 -0.75 4.34 4.05 3i00A1 ARG 434 HB2 -0.00 0.17 0.21 -0.04 1.90 2.23 3i00A1 ARG 434 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 3i00A1 ARG 434 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.57 3i00A1 ARG 434 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 3i00A1 ARG 434 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 3i00A1 ARG 434 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 3i00A1 ALA 435 H -0.10 0.58 -0.07 -0.55 8.40 8.26 3i00A1 ALA 435 HA -0.09 -0.00 0.48 -0.75 4.34 3.98 3i00A1 ALA 435 HB3 -0.18 0.03 0.13 -0.04 1.41 1.35 3i00A1 GLU 436 H -0.27 0.58 -0.07 -0.55 8.60 8.28 3i00A1 GLU 436 HA -0.16 -0.00 0.50 -0.75 4.29 3.87 3i00A1 GLU 436 HB2 -0.34 0.06 0.15 -0.04 2.09 1.92 3i00A1 GLU 436 HB3 -0.10 0.10 0.16 -0.04 1.99 2.10 3i00A1 GLU 436 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 3i00A1 GLU 436 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.27 3i00A1 LEU 437 H -0.07 0.53 -0.25 -0.55 8.37 8.03 3i00A1 LEU 437 HA -0.03 0.02 0.59 -0.75 4.35 4.18 3i00A1 LEU 437 HB2 -0.02 0.02 0.12 -0.04 1.64 1.73 3i00A1 LEU 437 HB3 -0.03 0.15 0.20 -0.04 1.64 1.92 3i00A1 LEU 437 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 3i00A1 LEU 437 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 3i00A1 LEU 437 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3i00A1 ASP 438 H -0.05 0.51 -0.03 -0.55 8.40 8.28 3i00A1 ASP 438 HA -0.03 0.01 0.45 -0.75 4.63 4.31 3i00A1 ASP 438 HB2 -0.05 0.11 0.17 -0.04 2.71 2.90 3i00A1 ASP 438 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 3i00A1 GLU 439 H -0.06 0.56 -0.14 -0.55 8.60 8.41 3i00A1 GLU 439 HA -0.03 0.02 0.44 -0.75 4.29 3.96 3i00A1 GLU 439 HB2 -0.06 0.01 0.11 -0.04 2.09 2.10 3i00A1 GLU 439 HB3 -0.07 0.10 0.18 -0.04 1.99 2.16 3i00A1 GLU 439 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.21 3i00A1 GLU 439 HG3 -0.03 0.02 -0.27 -0.04 2.34 2.02 3i00A1 LEU 440 H -0.04 0.50 -0.13 -0.55 8.37 8.16 3i00A1 LEU 440 HA -0.02 0.01 0.40 -0.75 4.35 3.99 3i00A1 LEU 440 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 3i00A1 LEU 440 HB3 -0.02 0.09 0.16 -0.04 1.64 1.82 3i00A1 LEU 440 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 3i00A1 LEU 440 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3i00A1 LEU 440 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3i00A1 ARG 441 H -0.02 0.55 -0.17 -0.55 8.46 8.27 3i00A1 ARG 441 HA -0.01 0.05 0.38 -0.75 4.34 4.01 3i00A1 ARG 441 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 3i00A1 ARG 441 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 3i00A1 ARG 441 HG2 -0.02 0.34 0.29 -0.04 1.67 2.24 3i00A1 ARG 441 HG3 -0.02 0.00 0.03 -0.04 1.67 1.65 3i00A1 ARG 441 HD2 -0.02 -0.05 -0.13 -0.04 3.22 2.98 3i00A1 ARG 441 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3i00A1 ARG 442 H -0.02 0.47 -0.32 -0.55 8.46 8.04 3i00A1 ARG 442 HA -0.01 -0.04 0.60 -0.75 4.34 4.13 3i00A1 ARG 442 HB2 -0.02 0.18 0.19 -0.04 1.90 2.21 3i00A1 ARG 442 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.81 3i00A1 ARG 442 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.59 3i00A1 ARG 442 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.64 3i00A1 ARG 442 HD2 -0.02 0.08 -0.15 -0.04 3.22 3.08 3i00A1 ARG 442 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 3i00A1 GLN 443 H -0.01 0.47 -0.55 -0.55 8.47 7.83 3i00A1 GLN 443 HA -0.01 0.09 0.71 -0.75 4.36 4.39 3i00A1 GLN 443 HB2 -0.01 0.22 0.17 -0.04 2.15 2.48 3i00A1 GLN 443 HB3 -0.01 -0.09 0.19 -0.04 2.02 2.08 3i00A1 GLN 443 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.28 3i00A1 GLN 443 HG3 -0.01 0.33 -0.01 -0.04 2.39 2.65 3i00A1 GLN 443 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 3i00A1 GLN 443 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 3i00A1 ARG 444 H -0.01 0.12 -0.51 -0.55 8.46 7.50 3i00A1 ARG 444 HA -0.00 0.09 0.50 -0.75 4.34 4.17 3i00A1 ARG 444 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 3i00A1 ARG 444 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.88 3i00A1 ARG 444 HG2 -0.00 0.21 -0.35 -0.04 1.67 1.49 3i00A1 ARG 444 HG3 -0.00 -0.07 -0.06 -0.04 1.67 1.50 3i00A1 ARG 444 HD2 -0.00 -0.02 0.11 -0.04 3.22 3.27 3i00A1 ARG 444 HD3 -0.00 0.06 0.11 -0.04 3.22 3.35 3i00A1 GLU 445 H -0.01 0.12 -0.14 -0.55 8.60 8.02 3i00A1 GLU 445 HA -0.01 0.13 0.17 -0.75 4.29 3.83 3i00A1 GLU 445 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 3i00A1 GLU 445 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 3i00A1 GLU 445 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3i00A1 GLU 445 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34