============================================================================= 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 -1.377 -4.069 8.873 -99.200 -91.000 TYR 24 0.840 1.121 -8.643 7.749 -99.200 -91.000 HIS 30 0.900 -1.815 -5.335 -0.052 -99.200 -91.000 PHE 31 1.000 3.429 -3.159 -2.725 -99.200 -91.000 HIS 33 0.900 -6.658 -4.958 -6.139 -99.200 -91.000 PHE 34 1.000 -6.207 -2.873 -0.096 -99.200 -91.000 HIS 36 0.900 1.260 -0.362 0.131 -99.200 -91.000 TYR 42 0.840 0.578 6.931 2.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA8 GLY 363 HA2 0.02 -0.04 0.15 -0.51 4.01 3.63 2kqbA8 GLY 363 HA3 0.02 -0.02 0.10 -0.51 4.01 3.60 2kqbA8 PRO 364 HA 0.02 0.05 0.48 -0.51 4.44 4.48 2kqbA8 PRO 364 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2kqbA8 PRO 364 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2kqbA8 PRO 364 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 2kqbA8 PRO 364 HG3 0.03 -0.04 0.09 -0.04 2.03 2.07 2kqbA8 PRO 364 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 2kqbA8 PRO 364 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 2kqbA8 LEU 365 H 0.03 0.17 0.13 -0.55 8.37 8.15 2kqbA8 LEU 365 HA 0.07 0.17 0.70 -0.75 4.35 4.54 2kqbA8 LEU 365 HB2 0.04 0.11 -0.29 -0.04 1.64 1.47 2kqbA8 LEU 365 HB3 0.04 -0.00 0.11 -0.04 1.64 1.74 2kqbA8 LEU 365 HG 0.08 -0.06 0.10 -0.04 1.64 1.72 2kqbA8 LEU 365 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 2kqbA8 LEU 365 HD23 0.04 -0.01 0.03 -0.04 0.89 0.92 2kqbA8 GLY 366 H 0.02 0.16 -0.09 -0.55 8.43 7.97 2kqbA8 GLY 366 HA2 0.00 0.14 0.86 -0.51 4.01 4.50 2kqbA8 GLY 366 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 2kqbA8 SER 367 H -0.03 0.12 0.05 -0.55 8.46 8.05 2kqbA8 SER 367 HA -0.11 0.21 0.80 -0.75 4.49 4.64 2kqbA8 SER 367 HB2 -0.12 -0.03 -0.10 -0.04 3.95 3.66 2kqbA8 SER 367 HB3 -0.42 0.03 -0.12 -0.04 3.93 3.38 2kqbA8 GLY 368 H -0.07 0.14 0.15 -0.55 8.43 8.10 2kqbA8 GLY 368 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 2kqbA8 GLY 368 HA3 -0.06 0.22 0.92 -0.51 4.01 4.57 2kqbA8 SER 369 H -0.05 0.25 0.08 -0.55 8.46 8.19 2kqbA8 SER 369 HA 0.00 0.15 0.83 -0.75 4.49 4.72 2kqbA8 SER 369 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.76 2kqbA8 SER 369 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2kqbA8 GLU 370 H 0.01 0.21 -0.08 -0.55 8.60 8.19 2kqbA8 GLU 370 HA -0.02 0.09 0.73 -0.75 4.29 4.33 2kqbA8 GLU 370 HB2 -0.07 0.19 0.05 -0.04 2.09 2.22 2kqbA8 GLU 370 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 2kqbA8 GLU 370 HG2 -0.06 0.05 -0.13 -0.04 2.34 2.15 2kqbA8 GLU 370 HG3 -0.11 -0.16 -0.69 -0.04 2.34 1.35 2kqbA8 GLY 371 H 0.03 0.11 -0.15 -0.55 8.43 7.87 2kqbA8 GLY 371 HA2 0.06 0.29 0.77 -0.51 4.01 4.62 2kqbA8 GLY 371 HA3 0.06 -0.01 0.32 -0.51 4.01 3.87 2kqbA8 ASN 372 H 0.02 0.04 -0.17 -0.55 8.53 7.87 2kqbA8 ASN 372 HA 0.02 0.21 0.74 -0.75 4.76 4.97 2kqbA8 ASN 372 HB2 0.01 -0.11 -0.04 -0.04 2.88 2.70 2kqbA8 ASN 372 HB3 0.01 0.06 -0.01 -0.04 2.79 2.80 2kqbA8 ASN 372 HD21 0.02 -0.20 -0.34 -0.04 7.03 6.47 2kqbA8 ASN 372 HD22 0.02 0.02 -0.10 -0.04 7.74 7.63 2kqbA8 LYS 373 H 0.01 0.10 -0.02 -0.55 8.42 7.96 2kqbA8 LYS 373 HA 0.01 0.21 0.75 -0.75 4.32 4.54 2kqbA8 LYS 373 HB2 0.00 -0.05 0.06 -0.04 1.87 1.85 2kqbA8 LYS 373 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 2kqbA8 LYS 373 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 2kqbA8 LYS 373 HG3 0.01 0.30 -0.25 -0.04 1.46 1.47 2kqbA8 LYS 373 HD2 0.00 -0.07 -0.17 -0.04 1.69 1.42 2kqbA8 LYS 373 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 2kqbA8 LYS 373 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kqbA8 LYS 373 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2kqbA8 VAL 374 H 0.01 0.23 -0.05 -0.55 8.24 7.89 2kqbA8 VAL 374 HA -0.01 0.18 0.72 -0.75 4.13 4.27 2kqbA8 VAL 374 HB -0.01 -0.04 -0.11 -0.04 2.12 1.92 2kqbA8 VAL 374 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2kqbA8 VAL 374 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 2kqbA8 LYS 375 H -0.02 0.15 0.06 -0.55 8.42 8.05 2kqbA8 LYS 375 HA -0.00 0.10 0.64 -0.75 4.32 4.31 2kqbA8 LYS 375 HB2 -0.03 -0.07 0.19 -0.04 1.87 1.92 2kqbA8 LYS 375 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 2kqbA8 LYS 375 HG2 -0.01 0.10 0.01 -0.04 1.46 1.52 2kqbA8 LYS 375 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.27 2kqbA8 LYS 375 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2kqbA8 LYS 375 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2kqbA8 LYS 375 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2kqbA8 LYS 375 HE3 -0.03 0.03 0.01 -0.04 2.99 2.97 2kqbA8 ARG 376 H 0.00 0.18 0.05 -0.55 8.46 8.14 2kqbA8 ARG 376 HA -0.07 0.06 0.26 -0.75 4.34 3.83 2kqbA8 ARG 376 HB2 0.03 -0.11 -0.05 -0.04 1.90 1.73 2kqbA8 ARG 376 HB3 -0.02 -0.04 -0.42 -0.04 1.80 1.29 2kqbA8 ARG 376 HG2 -0.05 0.08 -0.21 -0.04 1.67 1.45 2kqbA8 ARG 376 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.50 2kqbA8 ARG 376 HD2 0.09 -0.11 -0.38 -0.04 3.22 2.78 2kqbA8 ARG 376 HD3 0.07 -0.05 -0.58 -0.04 3.22 2.62 2kqbA8 THR 377 H -0.15 0.25 0.16 -0.55 8.28 8.00 2kqbA8 THR 377 HA -0.08 0.09 0.60 -0.75 4.39 4.24 2kqbA8 THR 377 HB -0.14 0.06 0.15 -0.04 4.32 4.35 2kqbA8 THR 377 HG23 -0.24 0.07 0.06 -0.04 1.22 1.06 2kqbA8 SER 378 H -0.09 0.11 0.14 -0.55 8.46 8.08 2kqbA8 SER 378 HA 0.05 -0.01 0.30 -0.75 4.49 4.08 2kqbA8 SER 378 HB2 -0.35 -0.21 0.05 -0.04 3.95 3.40 2kqbA8 SER 378 HB3 -0.10 -0.05 -0.01 -0.04 3.93 3.73 2kqbA8 CYS 379 H 0.06 0.32 0.28 -0.55 8.50 8.62 2kqbA8 CYS 379 HA 0.19 0.11 0.48 -0.75 4.58 4.61 2kqbA8 CYS 379 HB2 -0.27 0.38 0.18 -0.04 2.97 3.21 2kqbA8 CYS 379 HB3 0.16 -0.28 0.10 -0.04 2.97 2.91 2kqbA8 MET 380 H -0.02 0.16 0.16 -0.55 8.47 8.22 2kqbA8 MET 380 HA -0.03 0.10 0.37 -0.75 4.52 4.20 2kqbA8 MET 380 HB2 -0.24 -0.05 0.12 -0.04 2.15 1.93 2kqbA8 MET 380 HB3 -0.25 0.05 0.05 -0.04 2.03 1.84 2kqbA8 MET 380 HG2 -0.00 0.02 0.05 -0.04 2.63 2.66 2kqbA8 MET 380 HG3 -0.08 -0.01 0.11 -0.04 2.56 2.54 2kqbA8 MET 380 HE3 -0.10 -0.00 0.03 -0.04 2.10 1.98 2kqbA8 TYR 381 H 0.16 0.00 -0.24 -0.55 8.29 7.66 2kqbA8 TYR 381 HA 0.06 0.19 0.52 -0.75 4.56 4.58 2kqbA8 TYR 381 HB2 0.06 -0.03 -0.07 -0.04 3.06 2.99 2kqbA8 TYR 381 HB3 0.08 -0.12 -0.32 -0.04 2.98 2.57 2kqbA8 TYR 381 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 2kqbA8 TYR 381 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 2kqbA8 GLY 382 H 0.19 0.05 -0.38 -0.55 8.43 7.76 2kqbA8 GLY 382 HA2 0.29 0.04 0.40 -0.51 4.01 4.23 2kqbA8 GLY 382 HA3 0.20 0.11 0.46 -0.51 4.01 4.27 2kqbA8 ALA 383 H 0.14 0.40 0.33 -0.55 8.40 8.73 2kqbA8 ALA 383 HA 0.04 0.19 0.85 -0.75 4.34 4.67 2kqbA8 ALA 383 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 2kqbA8 ASN 384 H 0.18 0.25 -0.21 -0.55 8.53 8.21 2kqbA8 ASN 384 HA 0.05 0.26 0.80 -0.75 4.76 5.12 2kqbA8 ASN 384 HB2 0.23 0.02 0.09 -0.04 2.88 3.17 2kqbA8 ASN 384 HB3 0.09 -0.01 0.12 -0.04 2.79 2.95 2kqbA8 ASN 384 HD21 0.11 -0.01 -0.03 -0.04 7.03 7.06 2kqbA8 ASN 384 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 2kqbA8 CYS 385 H 0.12 0.06 -0.41 -0.55 8.50 7.73 2kqbA8 CYS 385 HA -0.28 -0.12 0.32 -0.75 4.58 3.74 2kqbA8 CYS 385 HB2 0.20 -0.07 0.00 -0.04 2.97 3.06 2kqbA8 CYS 385 HB3 -0.05 0.12 -0.06 -0.04 2.97 2.93 2kqbA8 TYR 386 H -0.68 -0.10 0.20 -0.55 8.29 7.16 2kqbA8 TYR 386 HA -0.17 0.26 0.89 -0.75 4.56 4.79 2kqbA8 TYR 386 HB2 -0.17 -0.00 0.04 -0.04 3.06 2.89 2kqbA8 TYR 386 HB3 -0.30 0.13 -0.04 -0.04 2.98 2.73 2kqbA8 TYR 386 HD2 -0.56 0.04 -0.11 -0.04 7.15 6.48 2kqbA8 TYR 386 HE2 -0.09 0.00 0.00 -0.04 6.85 6.72 2kqbA8 ARG 387 H -1.57 -0.09 0.15 -0.55 8.46 6.39 2kqbA8 ARG 387 HA -0.26 0.06 0.38 -0.75 4.34 3.77 2kqbA8 ARG 387 HB2 -0.41 0.00 0.04 -0.04 1.90 1.50 2kqbA8 ARG 387 HB3 -0.79 0.02 0.13 -0.04 1.80 1.12 2kqbA8 ARG 387 HG2 -0.75 0.01 0.03 -0.04 1.67 0.91 2kqbA8 ARG 387 HG3 -0.88 0.01 -0.05 -0.04 1.67 0.71 2kqbA8 ARG 387 HD2 -0.96 0.05 0.08 -0.04 3.22 2.36 2kqbA8 ARG 387 HD3 -0.77 -0.14 0.10 -0.04 3.22 2.38 2kqbA8 LYS 388 H -0.13 0.11 0.06 -0.55 8.42 7.91 2kqbA8 LYS 388 HA -0.05 0.23 0.83 -0.75 4.32 4.57 2kqbA8 LYS 388 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 2kqbA8 LYS 388 HB3 -0.02 0.13 -0.08 -0.04 1.79 1.78 2kqbA8 LYS 388 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 2kqbA8 LYS 388 HG3 -0.03 -0.05 0.17 -0.04 1.46 1.51 2kqbA8 LYS 388 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2kqbA8 LYS 388 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 2kqbA8 LYS 388 HE2 0.00 -0.03 0.13 -0.04 2.99 3.04 2kqbA8 LYS 388 HE3 0.02 0.00 0.09 -0.04 2.99 3.06 2kqbA8 ASN 389 H -0.15 0.19 -0.09 -0.55 8.53 7.93 2kqbA8 ASN 389 HA 0.03 0.25 0.88 -0.75 4.76 5.17 2kqbA8 ASN 389 HB2 -0.09 -0.02 0.02 -0.04 2.88 2.75 2kqbA8 ASN 389 HB3 0.02 -0.06 -0.04 -0.04 2.79 2.66 2kqbA8 ASN 389 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 2kqbA8 ASN 389 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 2kqbA8 PRO 390 HA 0.26 0.18 0.46 -0.51 4.44 4.82 2kqbA8 PRO 390 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 2kqbA8 PRO 390 HB3 0.06 0.10 0.10 -0.04 2.02 2.24 2kqbA8 PRO 390 HG2 0.05 -0.06 0.18 -0.04 2.03 2.15 2kqbA8 PRO 390 HG3 0.04 0.12 0.12 -0.04 2.03 2.27 2kqbA8 PRO 390 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 2kqbA8 PRO 390 HD3 0.05 0.25 0.22 -0.04 3.65 4.14 2kqbA8 VAL 391 H 0.06 0.19 0.08 -0.55 8.24 8.02 2kqbA8 VAL 391 HA 0.03 0.06 0.31 -0.75 4.13 3.78 2kqbA8 VAL 391 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 2kqbA8 VAL 391 HG13 -0.18 0.02 -0.07 -0.04 0.97 0.70 2kqbA8 VAL 391 HG23 0.02 0.02 0.07 -0.04 0.95 1.03 2kqbA8 HIS 392 H 0.12 0.00 -0.87 -0.55 8.41 7.12 2kqbA8 HIS 392 HA -0.00 0.04 0.38 -0.75 4.63 4.29 2kqbA8 HIS 392 HB2 -0.09 -0.04 -0.00 -0.04 3.26 3.09 2kqbA8 HIS 392 HB3 -0.09 0.14 -0.02 -0.04 3.20 3.18 2kqbA8 HIS 392 HD2 -0.60 0.12 -0.22 -0.04 6.97 6.22 2kqbA8 HIS 392 HE1 -0.59 -0.08 0.01 -0.04 7.75 7.05 2kqbA8 PHE 393 H 0.30 0.61 -0.02 -0.55 8.34 8.68 2kqbA8 PHE 393 HA 0.28 0.10 0.42 -0.75 4.62 4.67 2kqbA8 PHE 393 HB2 0.09 0.16 0.21 -0.04 3.15 3.57 2kqbA8 PHE 393 HB3 0.11 -0.04 -0.02 -0.04 3.06 3.07 2kqbA8 PHE 393 HD2 0.16 0.09 0.07 -0.04 7.28 7.56 2kqbA8 PHE 393 HE2 -0.19 -0.03 -0.07 -0.04 7.38 7.05 2kqbA8 PHE 393 HZ -0.22 0.01 -0.06 -0.04 7.32 7.02 2kqbA8 GLN 394 H 0.18 0.17 -0.48 -0.55 8.47 7.79 2kqbA8 GLN 394 HA 0.15 0.11 0.41 -0.75 4.36 4.28 2kqbA8 GLN 394 HB2 0.16 0.15 0.07 -0.04 2.15 2.50 2kqbA8 GLN 394 HB3 0.21 -0.16 -0.16 -0.04 2.02 1.87 2kqbA8 GLN 394 HG2 0.10 -0.08 -0.05 -0.04 2.40 2.33 2kqbA8 GLN 394 HG3 0.12 0.05 -0.06 -0.04 2.39 2.45 2kqbA8 GLN 394 HE21 0.21 -0.05 -0.19 -0.04 6.97 6.90 2kqbA8 GLN 394 HE22 0.16 -0.09 -0.39 -0.04 7.69 7.33 2kqbA8 HIS 395 H 0.16 0.24 -0.24 -0.55 8.41 8.03 2kqbA8 HIS 395 HA -0.21 0.06 0.60 -0.75 4.63 4.33 2kqbA8 HIS 395 HB2 0.10 0.03 0.12 -0.04 3.26 3.47 2kqbA8 HIS 395 HB3 -0.53 -0.05 -0.01 -0.04 3.20 2.56 2kqbA8 HIS 395 HD2 0.07 -0.01 -0.08 -0.04 6.97 6.90 2kqbA8 HIS 395 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2kqbA8 PHE 396 H 0.09 0.52 0.05 -0.55 8.34 8.46 2kqbA8 PHE 396 HA -0.13 0.24 0.87 -0.75 4.62 4.84 2kqbA8 PHE 396 HB2 -0.63 0.01 0.06 -0.04 3.15 2.55 2kqbA8 PHE 396 HB3 -0.28 -0.06 -0.01 -0.04 3.06 2.66 2kqbA8 PHE 396 HD2 -0.24 0.13 0.02 -0.04 7.28 7.14 2kqbA8 PHE 396 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.29 2kqbA8 PHE 396 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 2kqbA8 SER 397 H -0.05 0.91 -0.01 -0.55 8.46 8.76 2kqbA8 SER 397 HA 0.06 0.22 0.65 -0.75 4.49 4.67 2kqbA8 SER 397 HB2 0.01 0.08 -0.64 -0.04 3.95 3.37 2kqbA8 SER 397 HB3 0.17 -0.20 -0.25 -0.04 3.93 3.61 2kqbA8 HIS 398 H 0.24 0.17 0.14 -0.55 8.41 8.41 2kqbA8 HIS 398 HA 0.11 0.14 0.89 -0.75 4.63 5.01 2kqbA8 HIS 398 HB2 0.18 -0.03 -0.03 -0.04 3.26 3.34 2kqbA8 HIS 398 HB3 0.05 0.12 0.07 -0.04 3.20 3.39 2kqbA8 HIS 398 HD2 0.05 -0.05 0.01 -0.04 6.97 6.93 2kqbA8 HIS 398 HE1 -0.51 0.05 -0.15 -0.04 7.75 7.09 2kqbA8 PRO 399 HA -1.29 -0.00 0.46 -0.51 4.44 3.10 2kqbA8 PRO 399 HB2 -0.27 0.05 0.03 -0.04 2.28 2.05 2kqbA8 PRO 399 HB3 -0.77 0.00 0.10 -0.04 2.02 1.31 2kqbA8 PRO 399 HG2 -0.14 0.04 0.16 -0.04 2.03 2.05 2kqbA8 PRO 399 HG3 -0.16 0.01 0.07 -0.04 2.03 1.92 2kqbA8 PRO 399 HD2 0.01 0.09 0.35 -0.04 3.68 4.09 2kqbA8 PRO 399 HD3 -0.40 0.12 0.24 -0.04 3.65 3.58 2kqbA8 GLY 400 H -0.09 0.13 0.19 -0.55 8.43 8.11 2kqbA8 GLY 400 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2kqbA8 GLY 400 HA3 -0.02 0.20 0.73 -0.51 4.01 4.41 2kqbA8 ASP 401 H 0.04 0.25 -0.01 -0.55 8.40 8.13 2kqbA8 ASP 401 HA 0.06 0.18 0.88 -0.75 4.63 5.00 2kqbA8 ASP 401 HB2 0.16 0.29 0.17 -0.04 2.71 3.29 2kqbA8 ASP 401 HB3 0.14 -0.14 0.02 -0.04 2.70 2.68 2kqbA8 SER 402 H 0.05 0.20 0.14 -0.55 8.46 8.30 2kqbA8 SER 402 HA 0.05 0.06 0.32 -0.75 4.49 4.17 2kqbA8 SER 402 HB2 0.04 -0.02 0.14 -0.04 3.95 4.06 2kqbA8 SER 402 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 2kqbA8 ASP 403 H 0.09 -0.03 -0.54 -0.55 8.40 7.37 2kqbA8 ASP 403 HA 0.04 0.22 0.76 -0.75 4.63 4.89 2kqbA8 ASP 403 HB2 0.07 -0.04 0.03 -0.04 2.71 2.73 2kqbA8 ASP 403 HB3 0.03 -0.10 0.25 -0.04 2.70 2.84 2kqbA8 TYR 404 H 0.20 0.56 -0.12 -0.55 8.29 8.38 2kqbA8 TYR 404 HA 0.02 -0.11 0.24 -0.75 4.56 3.96 2kqbA8 TYR 404 HB2 0.06 0.12 0.16 -0.04 3.06 3.36 2kqbA8 TYR 404 HB3 0.04 0.03 0.04 -0.04 2.98 3.04 2kqbA8 TYR 404 HD2 0.03 0.02 -0.23 -0.04 7.15 6.93 2kqbA8 TYR 404 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 2kqbA8 GLY 405 H -0.35 0.00 0.10 -0.55 8.43 7.64 2kqbA8 GLY 405 HA2 -0.17 0.22 0.63 -0.51 4.01 4.18 2kqbA8 GLY 405 HA3 -0.22 -0.05 0.32 -0.51 4.01 3.54 2kqbA8 GLY 406 H -1.70 0.04 -0.06 -0.55 8.43 6.16 2kqbA8 GLY 406 HA2 -0.44 0.01 0.22 -0.51 4.01 3.29 2kqbA8 GLY 406 HA3 -0.24 0.21 0.90 -0.51 4.01 4.38 2kqbA8 VAL 407 H -0.10 0.25 -0.02 -0.55 8.24 7.82 2kqbA8 VAL 407 HA -0.02 0.13 0.68 -0.75 4.13 4.17 2kqbA8 VAL 407 HB 0.01 0.01 0.12 -0.04 2.12 2.22 2kqbA8 VAL 407 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 2kqbA8 VAL 407 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 2kqbA8 GLN 408 H -0.04 0.18 -0.17 -0.55 8.47 7.89 2kqbA8 GLN 408 HA -0.02 0.13 0.58 -0.75 4.36 4.29 2kqbA8 GLN 408 HB2 -0.03 0.01 0.06 -0.04 2.15 2.14 2kqbA8 GLN 408 HB3 -0.04 0.11 -0.21 -0.04 2.02 1.84 2kqbA8 GLN 408 HG2 -0.06 -0.07 0.02 -0.04 2.40 2.25 2kqbA8 GLN 408 HG3 -0.05 0.04 0.05 -0.04 2.39 2.40 2kqbA8 GLN 408 HE21 -0.16 -0.18 -0.46 -0.04 6.97 6.13 2kqbA8 GLN 408 HE22 -0.14 0.54 -0.19 -0.04 7.69 7.86 2kqbA8 ILE 409 H -0.01 0.20 -0.06 -0.55 8.25 7.83 2kqbA8 ILE 409 HA -0.00 0.18 0.69 -0.75 4.18 4.29 2kqbA8 ILE 409 HB -0.01 0.03 0.19 -0.04 1.89 2.06 2kqbA8 ILE 409 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 2kqbA8 ILE 409 HG13 -0.00 -0.17 -0.22 -0.04 1.21 0.78 2kqbA8 ILE 409 HG23 0.00 -0.03 0.04 -0.04 0.93 0.91 2kqbA8 ILE 409 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 2kqbA8 VAL 410 H -0.01 0.39 -0.38 -0.55 8.24 7.69 2kqbA8 VAL 410 HA -0.01 0.17 0.84 -0.75 4.13 4.38 2kqbA8 VAL 410 HB -0.01 0.05 0.08 -0.04 2.12 2.20 2kqbA8 VAL 410 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 2kqbA8 VAL 410 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 2kqbA8 GLY 411 H -0.00 0.12 -0.14 -0.55 8.43 7.87 2kqbA8 GLY 411 HA2 -0.00 -0.08 0.30 -0.51 4.01 3.71 2kqbA8 GLY 411 HA3 -0.01 0.24 0.69 -0.51 4.01 4.42 2kqbA8 GLN 412 H 0.01 0.02 0.01 -0.55 8.47 7.96 2kqbA8 GLN 412 HA -0.02 0.13 0.32 -0.75 4.36 4.04 2kqbA8 GLN 412 HB2 0.04 -0.17 0.13 -0.04 2.15 2.12 2kqbA8 GLN 412 HB3 0.01 0.13 0.01 -0.04 2.02 2.12 2kqbA8 GLN 412 HG2 0.06 0.15 0.00 -0.04 2.40 2.57 2kqbA8 GLN 412 HG3 0.02 -0.14 0.02 -0.04 2.39 2.26 2kqbA8 GLN 412 HE21 0.03 -0.14 0.03 -0.04 6.97 6.85 2kqbA8 GLN 412 HE22 0.04 0.05 0.02 -0.04 7.69 7.76 2kqbA8 ASP 413 H -0.00 -0.08 -0.10 -0.55 8.40 7.67 2kqbA8 ASP 413 HA -0.05 0.26 0.61 -0.75 4.63 4.71 2kqbA8 ASP 413 HB2 -0.06 -0.10 -0.10 -0.04 2.71 2.41 2kqbA8 ASP 413 HB3 -0.06 0.05 0.13 -0.04 2.70 2.77 2kqbA8 GLU 414 H -0.01 0.06 -0.17 -0.55 8.60 7.94 2kqbA8 GLU 414 HA -0.00 -0.03 0.29 -0.75 4.29 3.79 2kqbA8 GLU 414 HB2 -0.01 0.27 -0.16 -0.04 2.09 2.15 2kqbA8 GLU 414 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 2kqbA8 GLU 414 HG2 -0.01 -0.05 -0.12 -0.04 2.34 2.11 2kqbA8 GLU 414 HG3 -0.02 0.07 -0.12 -0.04 2.34 2.23 2kqbA8 THR 415 H 0.02 -0.02 -0.20 -0.55 8.28 7.53 2kqbA8 THR 415 HA 0.02 0.25 0.85 -0.75 4.39 4.77 2kqbA8 THR 415 HB 0.03 0.19 -0.18 -0.04 4.32 4.32 2kqbA8 THR 415 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.22 2kqbA8 ASP 416 H 0.01 0.24 -0.22 -0.55 8.40 7.89 2kqbA8 ASP 416 HA 0.02 0.19 0.73 -0.75 4.63 4.82 2kqbA8 ASP 416 HB2 0.01 -0.02 0.05 -0.04 2.71 2.72 2kqbA8 ASP 416 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 2kqbA8 ASP 417 H 0.02 0.13 -0.55 -0.55 8.40 7.45 2kqbA8 ASP 417 HA 0.01 0.24 0.68 -0.75 4.63 4.82 2kqbA8 ASP 417 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 2kqbA8 ASP 417 HB3 0.02 0.04 0.04 -0.04 2.70 2.75