============================================================================= 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 -1.739 -4.095 8.424 -99.200 -91.000 TYR 24 0.840 0.817 -8.618 7.949 -99.200 -91.000 HIS 30 0.900 -1.629 -5.315 0.023 -99.200 -91.000 PHE 31 1.000 3.708 -3.352 -2.825 -99.200 -91.000 HIS 33 0.900 -6.431 -5.697 -5.575 -99.200 -91.000 PHE 34 1.000 -6.154 -2.892 -0.094 -99.200 -91.000 HIS 36 0.900 1.193 -0.436 0.226 -99.200 -91.000 TYR 42 0.840 0.479 7.013 2.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqbA20 GLY 363 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 2kqbA20 GLY 363 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 2kqbA20 PRO 364 HA 0.02 0.08 0.40 -0.51 4.44 4.42 2kqbA20 PRO 364 HB2 0.01 -0.01 0.17 -0.04 2.28 2.41 2kqbA20 PRO 364 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2kqbA20 PRO 364 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2kqbA20 PRO 364 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2kqbA20 PRO 364 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 2kqbA20 PRO 364 HD3 0.01 0.09 0.12 -0.04 3.65 3.83 2kqbA20 LEU 365 H -0.02 0.55 0.18 -0.55 8.37 8.53 2kqbA20 LEU 365 HA -0.03 0.06 0.81 -0.75 4.35 4.43 2kqbA20 LEU 365 HB2 -0.02 0.15 -0.08 -0.04 1.64 1.64 2kqbA20 LEU 365 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 2kqbA20 LEU 365 HG -0.02 0.16 -0.33 -0.04 1.64 1.42 2kqbA20 LEU 365 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.75 2kqbA20 LEU 365 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2kqbA20 GLY 366 H -0.07 0.06 0.03 -0.55 8.43 7.90 2kqbA20 GLY 366 HA2 -0.12 -0.03 0.28 -0.51 4.01 3.62 2kqbA20 GLY 366 HA3 -0.14 0.26 0.91 -0.51 4.01 4.54 2kqbA20 SER 367 H -0.14 0.08 0.00 -0.55 8.46 7.86 2kqbA20 SER 367 HA -0.58 0.21 0.75 -0.75 4.49 4.12 2kqbA20 SER 367 HB2 -0.08 0.01 -0.29 -0.04 3.95 3.55 2kqbA20 SER 367 HB3 -0.07 -0.01 0.16 -0.04 3.93 3.98 2kqbA20 GLY 368 H -0.38 0.16 -0.15 -0.55 8.43 7.51 2kqbA20 GLY 368 HA2 -0.07 0.22 0.77 -0.51 4.01 4.42 2kqbA20 GLY 368 HA3 -0.09 -0.04 0.31 -0.51 4.01 3.67 2kqbA20 SER 369 H -0.04 0.17 0.00 -0.55 8.46 8.04 2kqbA20 SER 369 HA 0.05 0.22 0.83 -0.75 4.49 4.84 2kqbA20 SER 369 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2kqbA20 SER 369 HB3 0.03 0.05 -0.05 -0.04 3.93 3.92 2kqbA20 GLU 370 H 0.00 0.30 -0.24 -0.55 8.60 8.12 2kqbA20 GLU 370 HA -0.01 0.11 0.83 -0.75 4.29 4.47 2kqbA20 GLU 370 HB2 -0.09 0.07 0.02 -0.04 2.09 2.05 2kqbA20 GLU 370 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 2kqbA20 GLU 370 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.19 2kqbA20 GLU 370 HG3 -0.04 0.09 -0.12 -0.04 2.34 2.23 2kqbA20 GLY 371 H 0.03 0.14 -0.16 -0.55 8.43 7.89 2kqbA20 GLY 371 HA2 0.05 0.26 0.68 -0.51 4.01 4.49 2kqbA20 GLY 371 HA3 0.07 0.01 0.31 -0.51 4.01 3.88 2kqbA20 ASN 372 H 0.02 0.01 -0.06 -0.55 8.53 7.95 2kqbA20 ASN 372 HA 0.02 0.24 0.87 -0.75 4.76 5.14 2kqbA20 ASN 372 HB2 0.01 -0.10 0.08 -0.04 2.88 2.83 2kqbA20 ASN 372 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 2kqbA20 ASN 372 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 2kqbA20 ASN 372 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 2kqbA20 LYS 373 H 0.01 0.06 0.02 -0.55 8.42 7.96 2kqbA20 LYS 373 HA 0.01 0.23 0.78 -0.75 4.32 4.59 2kqbA20 LYS 373 HB2 0.00 -0.04 -0.13 -0.04 1.87 1.66 2kqbA20 LYS 373 HB3 0.00 0.00 0.21 -0.04 1.79 1.96 2kqbA20 LYS 373 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2kqbA20 LYS 373 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 2kqbA20 LYS 373 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2kqbA20 LYS 373 HD3 0.01 0.24 0.04 -0.04 1.68 1.92 2kqbA20 LYS 373 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2kqbA20 LYS 373 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2kqbA20 VAL 374 H 0.01 0.23 -0.09 -0.55 8.24 7.84 2kqbA20 VAL 374 HA -0.01 0.18 0.71 -0.75 4.13 4.26 2kqbA20 VAL 374 HB -0.01 -0.01 -0.17 -0.04 2.12 1.89 2kqbA20 VAL 374 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.85 2kqbA20 VAL 374 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.60 2kqbA20 LYS 375 H -0.02 0.14 0.05 -0.55 8.42 8.04 2kqbA20 LYS 375 HA -0.00 0.12 0.66 -0.75 4.32 4.34 2kqbA20 LYS 375 HB2 -0.02 -0.06 0.18 -0.04 1.87 1.93 2kqbA20 LYS 375 HB3 -0.03 0.09 0.04 -0.04 1.79 1.85 2kqbA20 LYS 375 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2kqbA20 LYS 375 HG3 -0.01 0.08 -0.04 -0.04 1.46 1.45 2kqbA20 LYS 375 HD2 -0.01 -0.11 -0.24 -0.04 1.69 1.30 2kqbA20 LYS 375 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kqbA20 LYS 375 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kqbA20 LYS 375 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 2kqbA20 ARG 376 H 0.00 0.17 0.11 -0.55 8.46 8.18 2kqbA20 ARG 376 HA -0.06 0.05 0.46 -0.75 4.34 4.03 2kqbA20 ARG 376 HB2 0.02 -0.09 0.02 -0.04 1.90 1.81 2kqbA20 ARG 376 HB3 -0.01 -0.02 -0.23 -0.04 1.80 1.50 2kqbA20 ARG 376 HG2 -0.02 -0.12 -0.06 -0.04 1.67 1.43 2kqbA20 ARG 376 HG3 0.01 0.17 -0.14 -0.04 1.67 1.66 2kqbA20 ARG 376 HD2 -0.15 0.17 -0.07 -0.04 3.22 3.13 2kqbA20 ARG 376 HD3 -0.15 -0.18 0.02 -0.04 3.22 2.87 2kqbA20 THR 377 H -0.10 0.17 0.16 -0.55 8.28 7.96 2kqbA20 THR 377 HA -0.07 0.13 0.44 -0.75 4.39 4.14 2kqbA20 THR 377 HB -0.07 0.06 0.14 -0.04 4.32 4.40 2kqbA20 THR 377 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 2kqbA20 SER 378 H -0.06 0.21 0.03 -0.55 8.46 8.09 2kqbA20 SER 378 HA 0.06 0.12 0.69 -0.75 4.49 4.61 2kqbA20 SER 378 HB2 -0.35 -0.27 0.02 -0.04 3.95 3.32 2kqbA20 SER 378 HB3 -0.16 0.09 -0.13 -0.04 3.93 3.69 2kqbA20 CYS 379 H -0.08 0.62 0.22 -0.55 8.50 8.71 2kqbA20 CYS 379 HA -0.05 0.03 0.34 -0.75 4.58 4.14 2kqbA20 CYS 379 HB2 -0.42 0.34 0.16 -0.04 2.97 3.01 2kqbA20 CYS 379 HB3 0.09 -0.21 0.10 -0.04 2.97 2.91 2kqbA20 MET 380 H -0.24 0.14 0.16 -0.55 8.47 7.98 2kqbA20 MET 380 HA -0.13 0.13 0.37 -0.75 4.52 4.14 2kqbA20 MET 380 HB2 -0.37 0.04 0.07 -0.04 2.15 1.85 2kqbA20 MET 380 HB3 -0.25 0.04 0.15 -0.04 2.03 1.93 2kqbA20 MET 380 HG2 -0.50 -0.05 0.10 -0.04 2.63 2.14 2kqbA20 MET 380 HG3 -1.42 -0.01 -0.10 -0.04 2.56 0.99 2kqbA20 MET 380 HE3 -0.21 0.01 0.01 -0.04 2.10 1.87 2kqbA20 TYR 381 H -0.12 -0.05 -0.50 -0.55 8.29 7.07 2kqbA20 TYR 381 HA 0.04 0.19 0.55 -0.75 4.56 4.58 2kqbA20 TYR 381 HB2 0.04 -0.03 -0.08 -0.04 3.06 2.95 2kqbA20 TYR 381 HB3 0.06 -0.08 -0.38 -0.04 2.98 2.54 2kqbA20 TYR 381 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 2kqbA20 TYR 381 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 2kqbA20 GLY 382 H 0.14 0.29 -0.23 -0.55 8.43 8.08 2kqbA20 GLY 382 HA2 0.25 -0.02 0.36 -0.51 4.01 4.08 2kqbA20 GLY 382 HA3 0.17 0.08 0.38 -0.51 4.01 4.13 2kqbA20 ALA 383 H 0.12 0.39 0.41 -0.55 8.40 8.78 2kqbA20 ALA 383 HA 0.04 0.17 0.82 -0.75 4.34 4.61 2kqbA20 ALA 383 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2kqbA20 ASN 384 H 0.15 0.37 -0.10 -0.55 8.53 8.41 2kqbA20 ASN 384 HA 0.03 0.26 0.83 -0.75 4.76 5.13 2kqbA20 ASN 384 HB2 0.14 0.02 0.09 -0.04 2.88 3.08 2kqbA20 ASN 384 HB3 0.03 -0.01 0.13 -0.04 2.79 2.90 2kqbA20 ASN 384 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.04 2kqbA20 ASN 384 HD22 0.05 0.01 -0.08 -0.04 7.74 7.69 2kqbA20 CYS 385 H 0.13 0.08 -0.43 -0.55 8.50 7.72 2kqbA20 CYS 385 HA -0.18 -0.12 0.30 -0.75 4.58 3.84 2kqbA20 CYS 385 HB2 0.25 -0.08 -0.03 -0.04 2.97 3.08 2kqbA20 CYS 385 HB3 0.00 0.11 -0.07 -0.04 2.97 2.97 2kqbA20 TYR 386 H -0.71 -0.10 0.20 -0.55 8.29 7.13 2kqbA20 TYR 386 HA -0.15 0.26 0.90 -0.75 4.56 4.81 2kqbA20 TYR 386 HB2 -0.16 -0.01 0.05 -0.04 3.06 2.90 2kqbA20 TYR 386 HB3 -0.27 0.12 -0.00 -0.04 2.98 2.79 2kqbA20 TYR 386 HD2 -0.49 0.05 -0.11 -0.04 7.15 6.56 2kqbA20 TYR 386 HE2 -0.15 0.00 -0.00 -0.04 6.85 6.66 2kqbA20 ARG 387 H -1.49 -0.09 0.15 -0.55 8.46 6.47 2kqbA20 ARG 387 HA -0.19 0.12 0.45 -0.75 4.34 3.97 2kqbA20 ARG 387 HB2 -0.34 -0.01 0.06 -0.04 1.90 1.57 2kqbA20 ARG 387 HB3 -0.67 0.02 0.11 -0.04 1.80 1.22 2kqbA20 ARG 387 HG2 -0.66 0.01 0.03 -0.04 1.67 1.01 2kqbA20 ARG 387 HG3 -0.75 -0.05 0.01 -0.04 1.67 0.83 2kqbA20 ARG 387 HD2 -1.60 -0.01 -0.11 -0.04 3.22 1.46 2kqbA20 ARG 387 HD3 -0.70 -0.03 -0.31 -0.04 3.22 2.13 2kqbA20 LYS 388 H -0.18 0.14 0.04 -0.55 8.42 7.87 2kqbA20 LYS 388 HA -0.34 0.08 0.60 -0.75 4.32 3.90 2kqbA20 LYS 388 HB2 0.09 0.00 -0.01 -0.04 1.87 1.91 2kqbA20 LYS 388 HB3 -0.08 0.20 -0.32 -0.04 1.79 1.55 2kqbA20 LYS 388 HG2 -0.05 -0.10 0.10 -0.04 1.46 1.37 2kqbA20 LYS 388 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 2kqbA20 LYS 388 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 2kqbA20 LYS 388 HD3 -0.02 0.12 -0.05 -0.04 1.68 1.69 2kqbA20 LYS 388 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2kqbA20 LYS 388 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2kqbA20 ASN 389 H -0.17 0.10 0.10 -0.55 8.53 8.02 2kqbA20 ASN 389 HA 0.02 0.31 0.92 -0.75 4.76 5.26 2kqbA20 ASN 389 HB2 -0.03 -0.03 0.11 -0.04 2.88 2.89 2kqbA20 ASN 389 HB3 0.02 -0.19 0.10 -0.04 2.79 2.68 2kqbA20 ASN 389 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.98 2kqbA20 ASN 389 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 2kqbA20 PRO 390 HA 0.16 0.17 0.45 -0.51 4.44 4.71 2kqbA20 PRO 390 HB2 0.05 0.06 0.01 -0.04 2.28 2.37 2kqbA20 PRO 390 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2kqbA20 PRO 390 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2kqbA20 PRO 390 HG3 0.03 0.10 0.09 -0.04 2.03 2.22 2kqbA20 PRO 390 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2kqbA20 PRO 390 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 2kqbA20 VAL 391 H 0.05 0.06 -0.13 -0.55 8.24 7.66 2kqbA20 VAL 391 HA 0.03 0.22 0.72 -0.75 4.13 4.35 2kqbA20 VAL 391 HB -0.08 -0.02 0.03 -0.04 2.12 2.00 2kqbA20 VAL 391 HG13 -0.22 0.02 -0.02 -0.04 0.97 0.71 2kqbA20 VAL 391 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 2kqbA20 HIS 392 H 0.08 -0.00 -0.19 -0.55 8.41 7.76 2kqbA20 HIS 392 HA -0.04 0.09 0.40 -0.75 4.63 4.32 2kqbA20 HIS 392 HB2 -0.09 0.01 0.08 -0.04 3.26 3.22 2kqbA20 HIS 392 HB3 -0.16 -0.07 0.13 -0.04 3.20 3.06 2kqbA20 HIS 392 HD2 -0.55 0.08 -0.24 -0.04 6.97 6.21 2kqbA20 HIS 392 HE1 -0.49 -0.04 -0.03 -0.04 7.75 7.16 2kqbA20 PHE 393 H 0.24 0.19 -0.29 -0.55 8.34 7.92 2kqbA20 PHE 393 HA 0.30 0.12 0.34 -0.75 4.62 4.63 2kqbA20 PHE 393 HB2 0.08 0.02 -0.00 -0.04 3.15 3.21 2kqbA20 PHE 393 HB3 0.11 0.03 -0.04 -0.04 3.06 3.11 2kqbA20 PHE 393 HD2 0.12 0.11 0.03 -0.04 7.28 7.50 2kqbA20 PHE 393 HE2 -0.18 -0.00 -0.07 -0.04 7.38 7.08 2kqbA20 PHE 393 HZ -0.14 0.03 -0.05 -0.04 7.32 7.12 2kqbA20 GLN 394 H 0.18 0.05 -0.65 -0.55 8.47 7.50 2kqbA20 GLN 394 HA 0.13 0.09 0.44 -0.75 4.36 4.26 2kqbA20 GLN 394 HB2 0.16 0.17 0.09 -0.04 2.15 2.52 2kqbA20 GLN 394 HB3 0.15 -0.19 -0.21 -0.04 2.02 1.73 2kqbA20 GLN 394 HG2 0.09 -0.09 -0.04 -0.04 2.40 2.32 2kqbA20 GLN 394 HG3 0.12 0.04 -0.05 -0.04 2.39 2.45 2kqbA20 GLN 394 HE21 0.23 -0.14 -0.15 -0.04 6.97 6.86 2kqbA20 GLN 394 HE22 0.18 0.62 0.14 -0.04 7.69 8.59 2kqbA20 HIS 395 H 0.13 0.23 -0.11 -0.55 8.41 8.11 2kqbA20 HIS 395 HA -0.27 -0.01 0.50 -0.75 4.63 4.09 2kqbA20 HIS 395 HB2 0.01 -0.01 0.16 -0.04 3.26 3.39 2kqbA20 HIS 395 HB3 -0.70 0.01 0.05 -0.04 3.20 2.51 2kqbA20 HIS 395 HD2 -0.03 -0.13 -0.25 -0.04 6.97 6.51 2kqbA20 HIS 395 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.64 2kqbA20 PHE 396 H 0.05 0.55 -0.03 -0.55 8.34 8.36 2kqbA20 PHE 396 HA -0.12 0.10 0.78 -0.75 4.62 4.63 2kqbA20 PHE 396 HB2 -0.53 -0.00 0.00 -0.04 3.15 2.57 2kqbA20 PHE 396 HB3 -0.27 -0.08 -0.04 -0.04 3.06 2.62 2kqbA20 PHE 396 HD2 -0.30 0.06 -0.06 -0.04 7.28 6.93 2kqbA20 PHE 396 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2kqbA20 PHE 396 HZ 0.03 0.01 -0.05 -0.04 7.32 7.26 2kqbA20 SER 397 H -0.02 0.67 0.14 -0.55 8.46 8.71 2kqbA20 SER 397 HA 0.12 0.20 0.67 -0.75 4.49 4.73 2kqbA20 SER 397 HB2 0.04 0.03 -0.24 -0.04 3.95 3.74 2kqbA20 SER 397 HB3 0.13 -0.22 -0.15 -0.04 3.93 3.64 2kqbA20 HIS 398 H 0.27 0.19 0.17 -0.55 8.41 8.49 2kqbA20 HIS 398 HA 0.13 0.11 0.83 -0.75 4.63 4.96 2kqbA20 HIS 398 HB2 0.19 -0.04 -0.03 -0.04 3.26 3.35 2kqbA20 HIS 398 HB3 0.07 0.13 0.06 -0.04 3.20 3.41 2kqbA20 HIS 398 HD2 0.09 -0.02 0.02 -0.04 6.97 7.01 2kqbA20 HIS 398 HE1 -0.27 -0.00 -0.22 -0.04 7.75 7.21 2kqbA20 PRO 399 HA -1.45 -0.03 0.46 -0.51 4.44 2.91 2kqbA20 PRO 399 HB2 -0.29 0.06 0.02 -0.04 2.28 2.03 2kqbA20 PRO 399 HB3 -0.83 -0.03 0.08 -0.04 2.02 1.20 2kqbA20 PRO 399 HG2 -0.13 0.03 0.16 -0.04 2.03 2.05 2kqbA20 PRO 399 HG3 -0.16 0.05 -0.01 -0.04 2.03 1.88 2kqbA20 PRO 399 HD2 0.04 0.11 0.33 -0.04 3.68 4.13 2kqbA20 PRO 399 HD3 -0.32 0.02 0.24 -0.04 3.65 3.55 2kqbA20 GLY 400 H -0.11 0.12 0.21 -0.55 8.43 8.10 2kqbA20 GLY 400 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2kqbA20 GLY 400 HA3 -0.03 0.21 0.77 -0.51 4.01 4.45 2kqbA20 ASP 401 H 0.05 0.22 0.06 -0.55 8.40 8.18 2kqbA20 ASP 401 HA 0.05 0.21 0.93 -0.75 4.63 5.06 2kqbA20 ASP 401 HB2 0.15 0.20 0.15 -0.04 2.71 3.17 2kqbA20 ASP 401 HB3 0.12 -0.13 0.05 -0.04 2.70 2.70 2kqbA20 SER 402 H 0.05 0.20 0.16 -0.55 8.46 8.31 2kqbA20 SER 402 HA 0.06 0.07 0.37 -0.75 4.49 4.23 2kqbA20 SER 402 HB2 0.03 0.00 0.16 -0.04 3.95 4.10 2kqbA20 SER 402 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 2kqbA20 ASP 403 H 0.08 -0.01 -0.36 -0.55 8.40 7.57 2kqbA20 ASP 403 HA 0.04 0.16 0.59 -0.75 4.63 4.67 2kqbA20 ASP 403 HB2 0.08 -0.03 0.04 -0.04 2.71 2.75 2kqbA20 ASP 403 HB3 0.04 -0.14 0.21 -0.04 2.70 2.77 2kqbA20 TYR 404 H 0.20 0.40 -0.27 -0.55 8.29 8.07 2kqbA20 TYR 404 HA 0.03 -0.08 0.23 -0.75 4.56 3.98 2kqbA20 TYR 404 HB2 0.06 0.14 0.18 -0.04 3.06 3.39 2kqbA20 TYR 404 HB3 0.04 0.04 0.07 -0.04 2.98 3.09 2kqbA20 TYR 404 HD2 0.03 0.07 -0.22 -0.04 7.15 6.99 2kqbA20 TYR 404 HE2 0.03 0.07 -0.04 -0.04 6.85 6.87 2kqbA20 GLY 405 H -0.35 0.06 -0.04 -0.55 8.43 7.55 2kqbA20 GLY 405 HA2 -0.24 0.23 0.74 -0.51 4.01 4.23 2kqbA20 GLY 405 HA3 -0.18 0.12 0.25 -0.51 4.01 3.68 2kqbA20 GLY 406 H -1.84 0.07 -0.09 -0.55 8.43 6.02 2kqbA20 GLY 406 HA2 -0.23 0.08 0.37 -0.51 4.01 3.72 2kqbA20 GLY 406 HA3 -0.39 0.02 0.27 -0.51 4.01 3.40 2kqbA20 VAL 407 H -0.34 0.05 -0.60 -0.55 8.24 6.80 2kqbA20 VAL 407 HA -0.05 0.20 0.63 -0.75 4.13 4.15 2kqbA20 VAL 407 HB -0.05 0.02 0.05 -0.04 2.12 2.10 2kqbA20 VAL 407 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.89 2kqbA20 VAL 407 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 2kqbA20 GLN 408 H -0.08 0.35 -0.32 -0.55 8.47 7.88 2kqbA20 GLN 408 HA -0.06 0.04 0.36 -0.75 4.36 3.95 2kqbA20 GLN 408 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.20 2kqbA20 GLN 408 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.02 2kqbA20 GLN 408 HG2 -0.06 -0.05 0.04 -0.04 2.40 2.29 2kqbA20 GLN 408 HG3 -0.10 0.19 0.04 -0.04 2.39 2.48 2kqbA20 GLN 408 HE21 -0.13 0.21 -0.03 -0.04 6.97 6.98 2kqbA20 GLN 408 HE22 -0.07 -0.06 0.06 -0.04 7.69 7.57 2kqbA20 ILE 409 H -0.03 0.46 0.28 -0.55 8.25 8.41 2kqbA20 ILE 409 HA -0.01 -0.06 0.30 -0.75 4.18 3.65 2kqbA20 ILE 409 HB -0.02 0.24 -0.15 -0.04 1.89 1.93 2kqbA20 ILE 409 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2kqbA20 ILE 409 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 2kqbA20 ILE 409 HG23 -0.01 -0.04 0.07 -0.04 0.93 0.91 2kqbA20 ILE 409 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.76 2kqbA20 VAL 410 H -0.01 0.17 -0.33 -0.55 8.24 7.51 2kqbA20 VAL 410 HA -0.01 0.23 0.78 -0.75 4.13 4.37 2kqbA20 VAL 410 HB -0.00 -0.04 0.00 -0.04 2.12 2.04 2kqbA20 VAL 410 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 2kqbA20 VAL 410 HG23 -0.02 0.02 -0.43 -0.04 0.95 0.48 2kqbA20 GLY 411 H -0.00 0.14 -0.22 -0.55 8.43 7.80 2kqbA20 GLY 411 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 2kqbA20 GLY 411 HA3 0.01 0.25 0.61 -0.51 4.01 4.37 2kqbA20 GLN 412 H 0.00 0.06 -0.03 -0.55 8.47 7.95 2kqbA20 GLN 412 HA 0.00 0.09 0.29 -0.75 4.36 3.99 2kqbA20 GLN 412 HB2 0.00 -0.09 0.13 -0.04 2.15 2.15 2kqbA20 GLN 412 HB3 0.00 0.08 0.01 -0.04 2.02 2.08 2kqbA20 GLN 412 HG2 -0.00 0.08 0.05 -0.04 2.40 2.49 2kqbA20 GLN 412 HG3 -0.00 -0.15 0.03 -0.04 2.39 2.23 2kqbA20 GLN 412 HE21 -0.00 -0.13 0.04 -0.04 6.97 6.84 2kqbA20 GLN 412 HE22 -0.00 0.07 0.02 -0.04 7.69 7.74 2kqbA20 ASP 413 H 0.00 0.06 -0.16 -0.55 8.40 7.76 2kqbA20 ASP 413 HA 0.01 0.26 0.82 -0.75 4.63 4.96 2kqbA20 ASP 413 HB2 0.00 -0.03 -0.08 -0.04 2.71 2.57 2kqbA20 ASP 413 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 2kqbA20 GLU 414 H 0.01 0.28 -0.56 -0.55 8.60 7.78 2kqbA20 GLU 414 HA 0.00 0.20 0.70 -0.75 4.29 4.44 2kqbA20 GLU 414 HB2 0.00 0.01 -0.24 -0.04 2.09 1.82 2kqbA20 GLU 414 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2kqbA20 GLU 414 HG2 0.00 -0.02 0.09 -0.04 2.34 2.38 2kqbA20 GLU 414 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 2kqbA20 THR 415 H 0.01 0.20 -0.20 -0.55 8.28 7.74 2kqbA20 THR 415 HA 0.01 0.20 0.82 -0.75 4.39 4.66 2kqbA20 THR 415 HB 0.01 -0.03 0.22 -0.04 4.32 4.48 2kqbA20 THR 415 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2kqbA20 ASP 416 H 0.01 0.27 -0.33 -0.55 8.40 7.79 2kqbA20 ASP 416 HA 0.01 0.18 0.84 -0.75 4.63 4.90 2kqbA20 ASP 416 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 2kqbA20 ASP 416 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2kqbA20 ASP 417 H 0.01 0.19 -0.15 -0.55 8.40 7.89 2kqbA20 ASP 417 HA 0.01 0.22 0.61 -0.75 4.63 4.71 2kqbA20 ASP 417 HB2 0.01 0.03 -0.28 -0.04 2.71 2.43 2kqbA20 ASP 417 HB3 0.01 0.02 -0.04 -0.04 2.70 2.64