============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 19 0.840 -0.884 -4.058 9.060 -99.200 -91.000 TYR 24 0.840 0.675 -8.750 7.755 -99.200 -91.000 HIS 30 0.900 -1.872 -5.228 -0.019 -99.200 -91.000 PHE 31 1.000 3.533 -3.516 -2.622 -99.200 -91.000 HIS 33 0.900 -6.414 -5.518 -5.674 -99.200 -91.000 PHE 34 1.000 -6.322 -2.775 -0.126 -99.200 -91.000 HIS 36 0.900 1.213 -0.316 0.232 -99.200 -91.000 TYR 42 0.840 0.488 7.259 2.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA22 GLY 363 HA2 0.01 -0.09 0.19 -0.51 4.01 3.61 2kqbA22 GLY 363 HA3 0.01 -0.06 0.21 -0.51 4.01 3.65 2kqbA22 PRO 364 HA 0.01 0.04 0.45 -0.51 4.44 4.42 2kqbA22 PRO 364 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 2kqbA22 PRO 364 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2kqbA22 PRO 364 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2kqbA22 PRO 364 HG3 0.01 -0.00 0.05 -0.04 2.03 2.04 2kqbA22 PRO 364 HD2 0.01 0.17 0.16 -0.04 3.68 3.98 2kqbA22 PRO 364 HD3 0.01 0.05 0.14 -0.04 3.65 3.80 2kqbA22 LEU 365 H 0.01 0.12 0.18 -0.55 8.37 8.13 2kqbA22 LEU 365 HA 0.02 0.20 0.78 -0.75 4.35 4.60 2kqbA22 LEU 365 HB2 0.01 -0.02 0.02 -0.04 1.64 1.62 2kqbA22 LEU 365 HB3 0.01 -0.10 0.10 -0.04 1.64 1.61 2kqbA22 LEU 365 HG 0.01 0.09 -0.63 -0.04 1.64 1.07 2kqbA22 LEU 365 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2kqbA22 LEU 365 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 2kqbA22 GLY 366 H 0.02 0.09 0.11 -0.55 8.43 8.11 2kqbA22 GLY 366 HA2 0.02 0.00 0.29 -0.51 4.01 3.81 2kqbA22 GLY 366 HA3 0.02 0.21 0.87 -0.51 4.01 4.59 2kqbA22 SER 367 H 0.04 0.12 0.04 -0.55 8.46 8.11 2kqbA22 SER 367 HA 0.05 0.14 0.75 -0.75 4.49 4.68 2kqbA22 SER 367 HB2 0.04 0.11 -0.14 -0.04 3.95 3.92 2kqbA22 SER 367 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 2kqbA22 GLY 368 H 0.06 0.14 -0.06 -0.55 8.43 8.02 2kqbA22 GLY 368 HA2 0.14 -0.01 0.34 -0.51 4.01 3.97 2kqbA22 GLY 368 HA3 0.24 0.18 0.71 -0.51 4.01 4.63 2kqbA22 SER 369 H -0.01 0.18 -0.03 -0.55 8.46 8.05 2kqbA22 SER 369 HA 0.03 0.16 0.67 -0.75 4.49 4.60 2kqbA22 SER 369 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.82 2kqbA22 SER 369 HB3 -0.01 0.02 0.18 -0.04 3.93 4.09 2kqbA22 GLU 370 H 0.05 0.17 -0.14 -0.55 8.60 8.13 2kqbA22 GLU 370 HA -0.03 0.13 0.72 -0.75 4.29 4.36 2kqbA22 GLU 370 HB2 -0.09 -0.09 -0.08 -0.04 2.09 1.80 2kqbA22 GLU 370 HB3 -0.08 0.17 0.22 -0.04 1.99 2.26 2kqbA22 GLU 370 HG2 -0.14 0.04 0.00 -0.04 2.34 2.19 2kqbA22 GLU 370 HG3 -0.07 0.08 0.07 -0.04 2.34 2.37 2kqbA22 GLY 371 H 0.03 0.07 -0.10 -0.55 8.43 7.88 2kqbA22 GLY 371 HA2 0.04 0.25 0.66 -0.51 4.01 4.46 2kqbA22 GLY 371 HA3 0.06 0.01 0.32 -0.51 4.01 3.90 2kqbA22 ASN 372 H 0.01 0.01 -0.05 -0.55 8.53 7.96 2kqbA22 ASN 372 HA 0.02 0.26 0.91 -0.75 4.76 5.19 2kqbA22 ASN 372 HB2 0.01 -0.09 0.07 -0.04 2.88 2.83 2kqbA22 ASN 372 HB3 0.01 0.07 -0.01 -0.04 2.79 2.81 2kqbA22 ASN 372 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 2kqbA22 ASN 372 HD22 0.02 0.05 -0.09 -0.04 7.74 7.67 2kqbA22 LYS 373 H 0.00 0.04 0.01 -0.55 8.42 7.92 2kqbA22 LYS 373 HA 0.00 0.23 0.75 -0.75 4.32 4.55 2kqbA22 LYS 373 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 2kqbA22 LYS 373 HB3 -0.00 0.03 0.17 -0.04 1.79 1.94 2kqbA22 LYS 373 HG2 0.00 -0.14 -0.66 -0.04 1.46 0.62 2kqbA22 LYS 373 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.34 2kqbA22 LYS 373 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2kqbA22 LYS 373 HD3 0.01 0.29 0.05 -0.04 1.68 1.99 2kqbA22 LYS 373 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2kqbA22 LYS 373 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2kqbA22 VAL 374 H 0.00 0.19 -0.10 -0.55 8.24 7.78 2kqbA22 VAL 374 HA -0.01 0.20 0.78 -0.75 4.13 4.34 2kqbA22 VAL 374 HB -0.02 -0.00 -0.24 -0.04 2.12 1.82 2kqbA22 VAL 374 HG13 -0.02 -0.06 -0.24 -0.04 0.97 0.61 2kqbA22 VAL 374 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.85 2kqbA22 LYS 375 H -0.02 0.15 0.06 -0.55 8.42 8.05 2kqbA22 LYS 375 HA -0.00 0.10 0.63 -0.75 4.32 4.29 2kqbA22 LYS 375 HB2 -0.02 -0.07 0.18 -0.04 1.87 1.92 2kqbA22 LYS 375 HB3 -0.03 0.09 0.07 -0.04 1.79 1.89 2kqbA22 LYS 375 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2kqbA22 LYS 375 HG3 -0.00 0.08 -0.01 -0.04 1.46 1.49 2kqbA22 LYS 375 HD2 -0.01 -0.13 -0.27 -0.04 1.69 1.24 2kqbA22 LYS 375 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2kqbA22 LYS 375 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 2kqbA22 LYS 375 HE3 0.00 0.00 -0.12 -0.04 2.99 2.83 2kqbA22 ARG 376 H -0.00 0.16 0.10 -0.55 8.46 8.16 2kqbA22 ARG 376 HA -0.07 0.04 0.42 -0.75 4.34 3.98 2kqbA22 ARG 376 HB2 0.02 -0.11 0.04 -0.04 1.90 1.80 2kqbA22 ARG 376 HB3 -0.02 0.00 -0.23 -0.04 1.80 1.51 2kqbA22 ARG 376 HG2 -0.02 -0.09 0.03 -0.04 1.67 1.54 2kqbA22 ARG 376 HG3 0.00 0.13 -0.11 -0.04 1.67 1.65 2kqbA22 ARG 376 HD2 -0.14 0.07 0.05 -0.04 3.22 3.16 2kqbA22 ARG 376 HD3 -0.16 -0.14 0.02 -0.04 3.22 2.91 2kqbA22 THR 377 H -0.11 0.16 0.20 -0.55 8.28 7.99 2kqbA22 THR 377 HA -0.07 0.12 0.53 -0.75 4.39 4.22 2kqbA22 THR 377 HB -0.07 0.08 0.20 -0.04 4.32 4.49 2kqbA22 THR 377 HG23 -0.08 0.06 0.07 -0.04 1.22 1.24 2kqbA22 SER 378 H -0.07 0.10 0.11 -0.55 8.46 8.06 2kqbA22 SER 378 HA 0.03 0.07 0.46 -0.75 4.49 4.30 2kqbA22 SER 378 HB2 -0.07 0.07 0.10 -0.04 3.95 4.01 2kqbA22 SER 378 HB3 -0.23 -0.12 -0.03 -0.04 3.93 3.50 2kqbA22 CYS 379 H 0.03 0.31 0.26 -0.55 8.50 8.55 2kqbA22 CYS 379 HA 0.09 0.08 0.47 -0.75 4.58 4.47 2kqbA22 CYS 379 HB2 -0.48 0.36 0.10 -0.04 2.97 2.91 2kqbA22 CYS 379 HB3 0.11 -0.23 0.13 -0.04 2.97 2.94 2kqbA22 MET 380 H -0.06 0.14 0.14 -0.55 8.47 8.15 2kqbA22 MET 380 HA -0.01 0.09 0.36 -0.75 4.52 4.21 2kqbA22 MET 380 HB2 -0.11 0.05 0.06 -0.04 2.15 2.11 2kqbA22 MET 380 HB3 -0.07 0.01 0.14 -0.04 2.03 2.06 2kqbA22 MET 380 HG2 -0.00 -0.08 0.12 -0.04 2.63 2.63 2kqbA22 MET 380 HG3 -0.16 0.06 -0.12 -0.04 2.56 2.29 2kqbA22 MET 380 HE3 -0.12 -0.00 0.03 -0.04 2.10 1.96 2kqbA22 TYR 381 H 0.21 0.00 -0.21 -0.55 8.29 7.74 2kqbA22 TYR 381 HA 0.05 0.16 0.44 -0.75 4.56 4.46 2kqbA22 TYR 381 HB2 0.05 -0.04 0.00 -0.04 3.06 3.03 2kqbA22 TYR 381 HB3 0.07 -0.16 -0.33 -0.04 2.98 2.52 2kqbA22 TYR 381 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.02 2kqbA22 TYR 381 HE2 0.15 0.02 -0.02 -0.04 6.85 6.96 2kqbA22 GLY 382 H 0.21 0.01 -0.31 -0.55 8.43 7.79 2kqbA22 GLY 382 HA2 0.27 0.03 0.40 -0.51 4.01 4.20 2kqbA22 GLY 382 HA3 0.19 0.13 0.52 -0.51 4.01 4.34 2kqbA22 ALA 383 H 0.14 0.38 0.26 -0.55 8.40 8.63 2kqbA22 ALA 383 HA 0.05 0.20 0.82 -0.75 4.34 4.66 2kqbA22 ALA 383 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2kqbA22 ASN 384 H 0.20 0.17 -0.27 -0.55 8.53 8.08 2kqbA22 ASN 384 HA 0.06 0.28 0.83 -0.75 4.76 5.17 2kqbA22 ASN 384 HB2 0.33 0.00 0.06 -0.04 2.88 3.22 2kqbA22 ASN 384 HB3 0.20 -0.00 0.12 -0.04 2.79 3.06 2kqbA22 ASN 384 HD21 0.12 0.02 -0.01 -0.04 7.03 7.12 2kqbA22 ASN 384 HD22 0.08 0.01 -0.06 -0.04 7.74 7.73 2kqbA22 CYS 385 H 0.11 0.06 -0.37 -0.55 8.50 7.75 2kqbA22 CYS 385 HA -0.49 -0.14 0.31 -0.75 4.58 3.51 2kqbA22 CYS 385 HB2 0.15 -0.05 0.00 -0.04 2.97 3.04 2kqbA22 CYS 385 HB3 -0.10 0.13 -0.06 -0.04 2.97 2.89 2kqbA22 TYR 386 H -0.86 -0.11 0.20 -0.55 8.29 6.98 2kqbA22 TYR 386 HA -0.20 0.27 0.91 -0.75 4.56 4.79 2kqbA22 TYR 386 HB2 -0.18 0.01 0.05 -0.04 3.06 2.89 2kqbA22 TYR 386 HB3 -0.35 0.12 -0.01 -0.04 2.98 2.69 2kqbA22 TYR 386 HD2 -0.67 0.04 -0.12 -0.04 7.15 6.36 2kqbA22 TYR 386 HE2 0.05 -0.00 0.00 -0.04 6.85 6.86 2kqbA22 ARG 387 H -1.57 -0.11 0.15 -0.55 8.46 6.38 2kqbA22 ARG 387 HA -0.24 0.07 0.37 -0.75 4.34 3.78 2kqbA22 ARG 387 HB2 -0.41 -0.01 0.06 -0.04 1.90 1.50 2kqbA22 ARG 387 HB3 -0.77 0.01 0.13 -0.04 1.80 1.13 2kqbA22 ARG 387 HG2 -0.92 -0.09 0.09 -0.04 1.67 0.71 2kqbA22 ARG 387 HG3 -0.76 0.05 -0.13 -0.04 1.67 0.79 2kqbA22 ARG 387 HD2 -1.75 0.01 -0.03 -0.04 3.22 1.41 2kqbA22 ARG 387 HD3 -0.70 -0.02 -0.05 -0.04 3.22 2.42 2kqbA22 LYS 388 H -0.14 0.10 0.05 -0.55 8.42 7.88 2kqbA22 LYS 388 HA -0.08 0.25 0.81 -0.75 4.32 4.54 2kqbA22 LYS 388 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2kqbA22 LYS 388 HB3 -0.03 0.12 -0.07 -0.04 1.79 1.77 2kqbA22 LYS 388 HG2 -0.02 0.02 0.06 -0.04 1.46 1.47 2kqbA22 LYS 388 HG3 -0.04 -0.05 0.10 -0.04 1.46 1.44 2kqbA22 LYS 388 HD2 0.00 -0.02 0.11 -0.04 1.69 1.75 2kqbA22 LYS 388 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2kqbA22 LYS 388 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2kqbA22 LYS 388 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2kqbA22 ASN 389 H -0.23 0.16 -0.14 -0.55 8.53 7.78 2kqbA22 ASN 389 HA 0.01 0.26 0.88 -0.75 4.76 5.16 2kqbA22 ASN 389 HB2 -0.16 -0.03 0.04 -0.04 2.88 2.68 2kqbA22 ASN 389 HB3 -0.01 -0.09 -0.06 -0.04 2.79 2.58 2kqbA22 ASN 389 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2kqbA22 ASN 389 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.69 2kqbA22 PRO 390 HA 0.39 0.18 0.48 -0.51 4.44 4.98 2kqbA22 PRO 390 HB2 0.08 0.06 0.09 -0.04 2.28 2.47 2kqbA22 PRO 390 HB3 0.09 0.10 0.09 -0.04 2.02 2.26 2kqbA22 PRO 390 HG2 0.05 -0.04 0.18 -0.04 2.03 2.18 2kqbA22 PRO 390 HG3 0.05 0.13 0.12 -0.04 2.03 2.28 2kqbA22 PRO 390 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 2kqbA22 PRO 390 HD3 0.06 0.27 0.24 -0.04 3.65 4.17 2kqbA22 VAL 391 H 0.06 0.21 0.08 -0.55 8.24 8.04 2kqbA22 VAL 391 HA 0.03 0.07 0.31 -0.75 4.13 3.79 2kqbA22 VAL 391 HB -0.05 -0.04 0.04 -0.04 2.12 2.04 2kqbA22 VAL 391 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.70 2kqbA22 VAL 391 HG23 0.03 0.05 0.11 -0.04 0.95 1.09 2kqbA22 HIS 392 H 0.06 0.02 -0.87 -0.55 8.41 7.08 2kqbA22 HIS 392 HA -0.11 0.01 0.38 -0.75 4.63 4.15 2kqbA22 HIS 392 HB2 -0.12 -0.04 -0.00 -0.04 3.26 3.06 2kqbA22 HIS 392 HB3 -0.18 0.15 -0.02 -0.04 3.20 3.10 2kqbA22 HIS 392 HD2 -0.66 0.13 -0.21 -0.04 6.97 6.18 2kqbA22 HIS 392 HE1 -0.54 -0.09 -0.01 -0.04 7.75 7.07 2kqbA22 PHE 393 H 0.21 0.58 -0.03 -0.55 8.34 8.55 2kqbA22 PHE 393 HA 0.28 0.08 0.39 -0.75 4.62 4.62 2kqbA22 PHE 393 HB2 0.07 0.16 0.19 -0.04 3.15 3.53 2kqbA22 PHE 393 HB3 0.10 -0.04 -0.00 -0.04 3.06 3.08 2kqbA22 PHE 393 HD2 0.10 0.01 0.11 -0.04 7.28 7.47 2kqbA22 PHE 393 HE2 -0.25 -0.03 -0.10 -0.04 7.38 6.96 2kqbA22 PHE 393 HZ -0.16 0.02 -0.05 -0.04 7.32 7.08 2kqbA22 GLN 394 H 0.16 0.17 -0.53 -0.55 8.47 7.72 2kqbA22 GLN 394 HA 0.13 0.09 0.41 -0.75 4.36 4.24 2kqbA22 GLN 394 HB2 0.17 0.16 0.03 -0.04 2.15 2.47 2kqbA22 GLN 394 HB3 0.15 -0.27 -0.27 -0.04 2.02 1.59 2kqbA22 GLN 394 HG2 0.09 -0.08 -0.09 -0.04 2.40 2.27 2kqbA22 GLN 394 HG3 0.11 0.08 -0.10 -0.04 2.39 2.43 2kqbA22 GLN 394 HE21 0.22 -0.06 -0.20 -0.04 6.97 6.89 2kqbA22 GLN 394 HE22 0.17 -0.07 -0.41 -0.04 7.69 7.34 2kqbA22 HIS 395 H 0.12 0.26 -0.16 -0.55 8.41 8.08 2kqbA22 HIS 395 HA -0.26 0.02 0.55 -0.75 4.63 4.18 2kqbA22 HIS 395 HB2 0.07 0.03 0.16 -0.04 3.26 3.49 2kqbA22 HIS 395 HB3 -0.61 -0.07 0.02 -0.04 3.20 2.50 2kqbA22 HIS 395 HD2 -0.02 -0.11 -0.30 -0.04 6.97 6.49 2kqbA22 HIS 395 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.66 2kqbA22 PHE 396 H 0.04 0.61 0.01 -0.55 8.34 8.45 2kqbA22 PHE 396 HA -0.11 0.15 0.76 -0.75 4.62 4.66 2kqbA22 PHE 396 HB2 -0.55 -0.01 -0.00 -0.04 3.15 2.54 2kqbA22 PHE 396 HB3 -0.24 -0.05 -0.13 -0.04 3.06 2.61 2kqbA22 PHE 396 HD2 -0.26 0.14 -0.03 -0.04 7.28 7.08 2kqbA22 PHE 396 HE2 0.06 -0.07 -0.06 -0.04 7.38 7.27 2kqbA22 PHE 396 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.26 2kqbA22 SER 397 H -0.03 0.90 0.15 -0.55 8.46 8.94 2kqbA22 SER 397 HA 0.10 0.19 0.65 -0.75 4.49 4.68 2kqbA22 SER 397 HB2 0.03 0.08 -0.30 -0.04 3.95 3.71 2kqbA22 SER 397 HB3 0.09 -0.23 -0.28 -0.04 3.93 3.47 2kqbA22 HIS 398 H 0.26 0.18 0.16 -0.55 8.41 8.47 2kqbA22 HIS 398 HA 0.20 0.10 0.89 -0.75 4.63 5.06 2kqbA22 HIS 398 HB2 0.18 -0.02 -0.01 -0.04 3.26 3.37 2kqbA22 HIS 398 HB3 0.08 0.12 0.09 -0.04 3.20 3.46 2kqbA22 HIS 398 HD2 0.10 -0.05 0.02 -0.04 6.97 7.00 2kqbA22 HIS 398 HE1 -0.26 0.05 -0.15 -0.04 7.75 7.35 2kqbA22 PRO 399 HA -1.36 0.00 0.46 -0.51 4.44 3.03 2kqbA22 PRO 399 HB2 -0.31 0.05 0.03 -0.04 2.28 2.00 2kqbA22 PRO 399 HB3 -0.92 0.00 0.09 -0.04 2.02 1.15 2kqbA22 PRO 399 HG2 -0.12 0.04 0.15 -0.04 2.03 2.06 2kqbA22 PRO 399 HG3 -0.15 -0.01 -0.05 -0.04 2.03 1.78 2kqbA22 PRO 399 HD2 0.09 0.14 0.36 -0.04 3.68 4.23 2kqbA22 PRO 399 HD3 -0.20 0.03 0.22 -0.04 3.65 3.65 2kqbA22 GLY 400 H -0.13 0.14 0.20 -0.55 8.43 8.09 2kqbA22 GLY 400 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2kqbA22 GLY 400 HA3 -0.03 0.19 0.73 -0.51 4.01 4.40 2kqbA22 ASP 401 H 0.04 0.23 0.02 -0.55 8.40 8.14 2kqbA22 ASP 401 HA 0.05 0.19 0.91 -0.75 4.63 5.03 2kqbA22 ASP 401 HB2 0.16 0.19 0.20 -0.04 2.71 3.23 2kqbA22 ASP 401 HB3 0.12 -0.08 0.07 -0.04 2.70 2.76 2kqbA22 SER 402 H 0.05 0.20 0.14 -0.55 8.46 8.30 2kqbA22 SER 402 HA 0.05 0.06 0.34 -0.75 4.49 4.19 2kqbA22 SER 402 HB2 0.04 -0.02 0.12 -0.04 3.95 4.04 2kqbA22 SER 402 HB3 0.03 0.05 -0.00 -0.04 3.93 3.96 2kqbA22 ASP 403 H 0.08 -0.02 -0.42 -0.55 8.40 7.49 2kqbA22 ASP 403 HA 0.04 0.15 0.57 -0.75 4.63 4.64 2kqbA22 ASP 403 HB2 0.07 -0.03 0.01 -0.04 2.71 2.72 2kqbA22 ASP 403 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 2kqbA22 TYR 404 H 0.20 0.44 -0.25 -0.55 8.29 8.14 2kqbA22 TYR 404 HA 0.02 -0.12 0.18 -0.75 4.56 3.90 2kqbA22 TYR 404 HB2 0.06 0.10 0.15 -0.04 3.06 3.32 2kqbA22 TYR 404 HB3 0.03 0.04 0.04 -0.04 2.98 3.06 2kqbA22 TYR 404 HD2 0.03 0.03 -0.26 -0.04 7.15 6.92 2kqbA22 TYR 404 HE2 0.04 0.00 0.01 -0.04 6.85 6.86 2kqbA22 GLY 405 H -0.31 0.01 0.00 -0.55 8.43 7.59 2kqbA22 GLY 405 HA2 -0.17 0.22 0.58 -0.51 4.01 4.12 2kqbA22 GLY 405 HA3 -0.21 -0.08 0.29 -0.51 4.01 3.49 2kqbA22 GLY 406 H -1.66 0.04 -0.11 -0.55 8.43 6.15 2kqbA22 GLY 406 HA2 -0.50 0.02 0.21 -0.51 4.01 3.23 2kqbA22 GLY 406 HA3 -0.25 0.21 0.90 -0.51 4.01 4.36 2kqbA22 VAL 407 H -0.10 0.27 -0.01 -0.55 8.24 7.85 2kqbA22 VAL 407 HA -0.01 0.14 0.76 -0.75 4.13 4.27 2kqbA22 VAL 407 HB 0.01 0.01 0.14 -0.04 2.12 2.24 2kqbA22 VAL 407 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 2kqbA22 VAL 407 HG23 0.10 0.01 -0.26 -0.04 0.95 0.76 2kqbA22 GLN 408 H -0.03 0.18 -0.17 -0.55 8.47 7.90 2kqbA22 GLN 408 HA -0.02 0.13 0.56 -0.75 4.36 4.28 2kqbA22 GLN 408 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 2kqbA22 GLN 408 HB3 -0.04 0.13 -0.25 -0.04 2.02 1.82 2kqbA22 GLN 408 HG2 -0.06 -0.10 -0.05 -0.04 2.40 2.15 2kqbA22 GLN 408 HG3 -0.04 0.02 0.06 -0.04 2.39 2.39 2kqbA22 GLN 408 HE21 -0.17 -0.24 -0.54 -0.04 6.97 5.99 2kqbA22 GLN 408 HE22 -0.13 0.40 -0.11 -0.04 7.69 7.82 2kqbA22 ILE 409 H -0.01 0.21 -0.04 -0.55 8.25 7.86 2kqbA22 ILE 409 HA 0.02 0.11 0.58 -0.75 4.18 4.13 2kqbA22 ILE 409 HB -0.01 0.04 0.21 -0.04 1.89 2.09 2kqbA22 ILE 409 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 2kqbA22 ILE 409 HG13 0.00 -0.09 -0.05 -0.04 1.21 1.03 2kqbA22 ILE 409 HG23 0.00 -0.03 0.05 -0.04 0.93 0.92 2kqbA22 ILE 409 HD13 -0.03 0.08 0.09 -0.04 0.88 0.97 2kqbA22 VAL 410 H -0.00 0.48 -0.29 -0.55 8.24 7.88 2kqbA22 VAL 410 HA 0.00 0.18 0.82 -0.75 4.13 4.37 2kqbA22 VAL 410 HB -0.01 0.05 0.05 -0.04 2.12 2.17 2kqbA22 VAL 410 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2kqbA22 VAL 410 HG23 -0.01 0.00 -0.28 -0.04 0.95 0.63 2kqbA22 GLY 411 H 0.02 0.08 -0.13 -0.55 8.43 7.85 2kqbA22 GLY 411 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2kqbA22 GLY 411 HA3 -0.00 0.30 0.72 -0.51 4.01 4.52 2kqbA22 GLN 412 H 0.05 0.02 0.03 -0.55 8.47 8.02 2kqbA22 GLN 412 HA 0.02 0.12 0.34 -0.75 4.36 4.09 2kqbA22 GLN 412 HB2 0.25 -0.12 0.13 -0.04 2.15 2.36 2kqbA22 GLN 412 HB3 0.33 0.12 0.01 -0.04 2.02 2.43 2kqbA22 GLN 412 HG2 0.14 0.20 -0.01 -0.04 2.40 2.69 2kqbA22 GLN 412 HG3 0.07 -0.13 0.06 -0.04 2.39 2.36 2kqbA22 GLN 412 HE21 0.09 -0.11 0.06 -0.04 6.97 6.97 2kqbA22 GLN 412 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 2kqbA22 ASP 413 H 0.06 0.01 -0.17 -0.55 8.40 7.76 2kqbA22 ASP 413 HA -0.14 0.29 0.85 -0.75 4.63 4.87 2kqbA22 ASP 413 HB2 -0.14 0.02 0.16 -0.04 2.71 2.71 2kqbA22 ASP 413 HB3 -0.30 0.05 -0.07 -0.04 2.70 2.34 2kqbA22 GLU 414 H -0.02 0.34 -0.55 -0.55 8.60 7.83 2kqbA22 GLU 414 HA -0.02 0.21 0.82 -0.75 4.29 4.54 2kqbA22 GLU 414 HB2 0.00 -0.06 0.12 -0.04 2.09 2.12 2kqbA22 GLU 414 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 2kqbA22 GLU 414 HG2 0.01 0.18 -0.27 -0.04 2.34 2.22 2kqbA22 GLU 414 HG3 0.03 -0.20 -0.25 -0.04 2.34 1.87 2kqbA22 THR 415 H -0.04 0.21 -0.28 -0.55 8.28 7.62 2kqbA22 THR 415 HA -0.02 0.21 0.80 -0.75 4.39 4.63 2kqbA22 THR 415 HB -0.04 -0.03 0.21 -0.04 4.32 4.42 2kqbA22 THR 415 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 2kqbA22 ASP 416 H -0.02 0.27 -0.32 -0.55 8.40 7.78 2kqbA22 ASP 416 HA -0.02 0.16 0.82 -0.75 4.63 4.84 2kqbA22 ASP 416 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.72 2kqbA22 ASP 416 HB3 -0.01 0.02 0.10 -0.04 2.70 2.76 2kqbA22 ASP 417 H -0.02 0.24 -0.12 -0.55 8.40 7.95 2kqbA22 ASP 417 HA -0.01 0.24 0.69 -0.75 4.63 4.79 2kqbA22 ASP 417 HB2 -0.01 -0.01 -0.14 -0.04 2.71 2.50 2kqbA22 ASP 417 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70