============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 44 1.000 -2.721 4.639 3.189 -99.200 -91.000 TYR 47 0.840 -11.135 13.375 -1.807 -99.200 -91.000 TYR 59 0.840 5.803 5.348 -7.551 -99.200 -91.000 PHE 75 1.000 -2.808 -4.658 -3.960 -99.200 -91.000 PHE 94 1.000 3.605 -1.935 1.738 -99.200 -91.000 TYR 141 0.840 13.297 16.056 4.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckrA12 SER 383 HA 0.00 0.00 0.19 -0.75 4.49 3.93 1ckrA12 SER 383 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1ckrA12 SER 383 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1ckrA12 GLU 384 H 0.00 0.13 0.03 -0.55 8.60 8.21 1ckrA12 GLU 384 HA 0.00 0.12 0.55 -0.75 4.29 4.20 1ckrA12 GLU 384 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 1ckrA12 GLU 384 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1ckrA12 GLU 384 HG2 0.00 0.01 0.14 -0.04 2.34 2.44 1ckrA12 GLU 384 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1ckrA12 ASN 385 H 0.00 0.55 -0.11 -0.55 8.53 8.43 1ckrA12 ASN 385 HA 0.00 0.10 0.36 -0.75 4.76 4.47 1ckrA12 ASN 385 HB2 0.00 0.05 0.15 -0.04 2.88 3.03 1ckrA12 ASN 385 HB3 0.00 -0.04 0.08 -0.04 2.79 2.79 1ckrA12 ASN 385 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 1ckrA12 ASN 385 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 1ckrA12 VAL 386 H 0.00 0.47 0.04 -0.55 8.24 8.20 1ckrA12 VAL 386 HA 0.00 0.10 0.58 -0.75 4.13 4.05 1ckrA12 VAL 386 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 1ckrA12 VAL 386 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1ckrA12 VAL 386 HG23 0.00 0.03 0.12 -0.04 0.95 1.06 1ckrA12 GLN 387 H 0.00 0.49 -0.05 -0.55 8.47 8.37 1ckrA12 GLN 387 HA 0.00 0.17 0.68 -0.75 4.36 4.45 1ckrA12 GLN 387 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 1ckrA12 GLN 387 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1ckrA12 GLN 387 HG2 0.00 0.04 -0.13 -0.04 2.40 2.27 1ckrA12 GLN 387 HG3 0.00 -0.08 -0.42 -0.04 2.39 1.85 1ckrA12 GLN 387 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1ckrA12 GLN 387 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1ckrA12 ASP 388 H 0.00 0.26 -0.17 -0.55 8.40 7.94 1ckrA12 ASP 388 HA 0.00 0.10 0.32 -0.75 4.63 4.30 1ckrA12 ASP 388 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1ckrA12 ASP 388 HB3 0.00 0.01 0.06 -0.04 2.70 2.74 1ckrA12 LEU 389 H 0.00 0.44 0.22 -0.55 8.37 8.49 1ckrA12 LEU 389 HA 0.00 0.11 0.48 -0.75 4.35 4.19 1ckrA12 LEU 389 HB2 0.00 0.02 0.00 -0.04 1.64 1.62 1ckrA12 LEU 389 HB3 0.00 0.01 0.19 -0.04 1.64 1.80 1ckrA12 LEU 389 HG 0.00 -0.02 -0.07 -0.04 1.64 1.52 1ckrA12 LEU 389 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1ckrA12 LEU 389 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1ckrA12 LEU 390 H 0.00 0.40 0.09 -0.55 8.37 8.32 1ckrA12 LEU 390 HA 0.00 0.05 0.58 -0.75 4.35 4.23 1ckrA12 LEU 390 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 1ckrA12 LEU 390 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.55 1ckrA12 LEU 390 HG 0.00 -0.00 -0.06 -0.04 1.64 1.55 1ckrA12 LEU 390 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1ckrA12 LEU 390 HD23 0.00 0.01 0.11 -0.04 0.89 0.97 1ckrA12 LEU 391 H 0.00 0.12 0.18 -0.55 8.37 8.13 1ckrA12 LEU 391 HA 0.00 0.11 0.65 -0.75 4.35 4.36 1ckrA12 LEU 391 HB2 0.00 -0.00 0.05 -0.04 1.64 1.65 1ckrA12 LEU 391 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1ckrA12 LEU 391 HG 0.00 -0.02 0.10 -0.04 1.64 1.68 1ckrA12 LEU 391 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.71 1ckrA12 LEU 391 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1ckrA12 LEU 392 H 0.00 0.19 0.16 -0.55 8.37 8.17 1ckrA12 LEU 392 HA 0.01 0.14 0.73 -0.75 4.35 4.46 1ckrA12 LEU 392 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1ckrA12 LEU 392 HB3 0.01 0.00 -0.18 -0.04 1.64 1.42 1ckrA12 LEU 392 HG 0.00 0.04 -0.31 -0.04 1.64 1.33 1ckrA12 LEU 392 HD13 0.01 0.00 -0.07 -0.04 0.93 0.82 1ckrA12 LEU 392 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1ckrA12 ASP 393 H 0.01 0.20 0.03 -0.55 8.40 8.09 1ckrA12 ASP 393 HA 0.01 0.10 0.64 -0.75 4.63 4.63 1ckrA12 ASP 393 HB2 0.01 0.13 0.27 -0.04 2.71 3.08 1ckrA12 ASP 393 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 1ckrA12 VAL 394 H 0.01 0.34 -0.06 -0.55 8.24 7.98 1ckrA12 VAL 394 HA 0.01 0.28 0.77 -0.75 4.13 4.44 1ckrA12 VAL 394 HB 0.01 -0.07 -0.53 -0.04 2.12 1.49 1ckrA12 VAL 394 HG13 0.01 0.04 -0.40 -0.04 0.97 0.57 1ckrA12 VAL 394 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1ckrA12 THR 395 H 0.02 0.56 0.25 -0.55 8.28 8.56 1ckrA12 THR 395 HA 0.02 0.20 0.81 -0.75 4.39 4.67 1ckrA12 THR 395 HB 0.03 0.05 0.15 -0.04 4.32 4.50 1ckrA12 THR 395 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 1ckrA12 PRO 396 HA 0.01 0.10 0.30 -0.51 4.44 4.34 1ckrA12 PRO 396 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1ckrA12 PRO 396 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1ckrA12 PRO 396 HG2 0.01 -0.04 0.08 -0.04 2.03 2.05 1ckrA12 PRO 396 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1ckrA12 PRO 396 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1ckrA12 PRO 396 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1ckrA12 LEU 397 H 0.02 0.11 -0.27 -0.55 8.37 7.69 1ckrA12 LEU 397 HA 0.02 0.14 0.77 -0.75 4.35 4.53 1ckrA12 LEU 397 HB2 0.02 -0.00 -0.09 -0.04 1.64 1.54 1ckrA12 LEU 397 HB3 0.04 0.02 -0.30 -0.04 1.64 1.35 1ckrA12 LEU 397 HG 0.02 0.06 -0.08 -0.04 1.64 1.59 1ckrA12 LEU 397 HD13 0.02 0.02 -0.27 -0.04 0.93 0.66 1ckrA12 LEU 397 HD23 0.03 0.02 0.05 -0.04 0.89 0.95 1ckrA12 SER 398 H 0.03 0.09 0.02 -0.55 8.46 8.05 1ckrA12 SER 398 HA 0.03 0.13 0.59 -0.75 4.49 4.48 1ckrA12 SER 398 HB2 0.02 -0.07 -0.36 -0.04 3.95 3.49 1ckrA12 SER 398 HB3 0.03 -0.10 0.05 -0.04 3.93 3.86 1ckrA12 LEU 399 H 0.06 0.24 0.11 -0.55 8.37 8.24 1ckrA12 LEU 399 HA 0.12 0.00 0.62 -0.75 4.35 4.34 1ckrA12 LEU 399 HB2 0.24 0.02 0.07 -0.04 1.64 1.92 1ckrA12 LEU 399 HB3 0.19 0.07 -0.00 -0.04 1.64 1.86 1ckrA12 LEU 399 HG 0.10 0.05 0.02 -0.04 1.64 1.77 1ckrA12 LEU 399 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 1ckrA12 LEU 399 HD23 0.06 -0.04 -0.30 -0.04 0.89 0.57 1ckrA12 GLY 400 H 0.21 0.38 0.24 -0.55 8.43 8.71 1ckrA12 GLY 400 HA2 0.21 0.12 0.79 -0.51 4.01 4.62 1ckrA12 GLY 400 HA3 0.14 0.04 0.40 -0.51 4.01 4.07 1ckrA12 ILE 401 H 0.20 0.33 0.28 -0.55 8.25 8.51 1ckrA12 ILE 401 HA 0.09 0.08 1.07 -0.75 4.18 4.66 1ckrA12 ILE 401 HB -0.03 0.13 -0.20 -0.04 1.89 1.75 1ckrA12 ILE 401 HG12 0.36 -0.02 -0.03 -0.04 1.49 1.75 1ckrA12 ILE 401 HG13 0.16 -0.05 0.02 -0.04 1.21 1.30 1ckrA12 ILE 401 HG23 0.09 0.01 -0.31 -0.04 0.93 0.68 1ckrA12 ILE 401 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 1ckrA12 GLU 402 H -0.17 0.68 0.27 -0.55 8.60 8.83 1ckrA12 GLU 402 HA -0.16 0.23 0.15 -0.75 4.29 3.76 1ckrA12 GLU 402 HB2 -1.37 -0.05 -0.05 -0.04 2.09 0.57 1ckrA12 GLU 402 HB3 -0.58 0.04 0.14 -0.04 1.99 1.55 1ckrA12 GLU 402 HG2 -0.47 0.22 0.05 -0.04 2.34 2.10 1ckrA12 GLU 402 HG3 -1.15 -0.03 -0.07 -0.04 2.34 1.05 1ckrA12 THR 403 H -0.05 0.50 -0.01 -0.55 8.28 8.16 1ckrA12 THR 403 HA -0.14 0.21 0.86 -0.75 4.39 4.56 1ckrA12 THR 403 HB -0.26 0.00 -0.03 -0.04 4.32 3.98 1ckrA12 THR 403 HG23 -0.03 0.08 -0.35 -0.04 1.22 0.88 1ckrA12 ALA 404 H -0.10 0.23 0.08 -0.55 8.40 8.06 1ckrA12 ALA 404 HA -0.08 0.00 0.29 -0.75 4.34 3.80 1ckrA12 ALA 404 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 1ckrA12 GLY 405 H -0.02 0.27 0.31 -0.55 8.43 8.44 1ckrA12 GLY 405 HA2 -0.04 0.16 0.61 -0.51 4.01 4.23 1ckrA12 GLY 405 HA3 -0.02 0.02 0.38 -0.51 4.01 3.89 1ckrA12 GLY 406 H -0.06 0.16 -1.02 -0.55 8.43 6.96 1ckrA12 GLY 406 HA2 -0.12 -0.05 0.01 -0.51 4.01 3.34 1ckrA12 GLY 406 HA3 -0.05 0.06 0.22 -0.51 4.01 3.74 1ckrA12 VAL 407 H 0.00 0.24 -0.25 -0.55 8.24 7.69 1ckrA12 VAL 407 HA 0.07 0.27 0.42 -0.75 4.13 4.13 1ckrA12 VAL 407 HB 0.06 -0.08 -0.08 -0.04 2.12 1.98 1ckrA12 VAL 407 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1ckrA12 VAL 407 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1ckrA12 MET 408 H 0.08 -0.01 0.20 -0.55 8.47 8.19 1ckrA12 MET 408 HA 0.10 0.34 0.23 -0.75 4.52 4.44 1ckrA12 MET 408 HB2 0.10 -0.11 0.13 -0.04 2.15 2.24 1ckrA12 MET 408 HB3 0.08 0.01 0.06 -0.04 2.03 2.13 1ckrA12 MET 408 HG2 0.08 -0.14 -0.20 -0.04 2.63 2.33 1ckrA12 MET 408 HG3 0.10 -0.01 -0.30 -0.04 2.56 2.31 1ckrA12 MET 408 HE3 0.13 -0.04 -0.12 -0.04 2.10 2.02 1ckrA12 THR 409 H 0.13 0.37 0.26 -0.55 8.28 8.49 1ckrA12 THR 409 HA 0.07 0.08 0.57 -0.75 4.39 4.35 1ckrA12 THR 409 HB 0.37 -0.01 0.07 -0.04 4.32 4.71 1ckrA12 THR 409 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.04 1ckrA12 VAL 410 H 0.02 0.24 -0.02 -0.55 8.24 7.92 1ckrA12 VAL 410 HA -0.07 0.10 0.77 -0.75 4.13 4.17 1ckrA12 VAL 410 HB 0.03 -0.05 -0.14 -0.04 2.12 1.91 1ckrA12 VAL 410 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.73 1ckrA12 VAL 410 HG23 0.00 0.02 -0.42 -0.04 0.95 0.51 1ckrA12 LEU 411 H -0.20 0.19 0.03 -0.55 8.37 7.84 1ckrA12 LEU 411 HA -0.08 0.16 0.59 -0.75 4.35 4.27 1ckrA12 LEU 411 HB2 -0.13 -0.00 -0.03 -0.04 1.64 1.43 1ckrA12 LEU 411 HB3 -0.12 0.02 -0.04 -0.04 1.64 1.46 1ckrA12 LEU 411 HG -0.56 -0.09 0.13 -0.04 1.64 1.08 1ckrA12 LEU 411 HD13 -0.67 0.04 -0.06 -0.04 0.93 0.20 1ckrA12 LEU 411 HD23 -0.40 0.03 -0.01 -0.04 0.89 0.47 1ckrA12 ILE 412 H -0.14 -0.05 -0.05 -0.55 8.25 7.46 1ckrA12 ILE 412 HA -0.04 0.19 0.53 -0.75 4.18 4.10 1ckrA12 ILE 412 HB -0.03 -0.01 0.15 -0.04 1.89 1.95 1ckrA12 ILE 412 HG12 -0.30 -0.03 0.09 -0.04 1.49 1.21 1ckrA12 ILE 412 HG13 0.04 0.02 0.12 -0.04 1.21 1.35 1ckrA12 ILE 412 HG23 0.02 0.04 0.19 -0.04 0.93 1.14 1ckrA12 ILE 412 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1ckrA12 LYS 413 H 0.00 0.19 0.13 -0.55 8.42 8.19 1ckrA12 LYS 413 HA 0.00 0.01 0.40 -0.75 4.32 3.99 1ckrA12 LYS 413 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1ckrA12 LYS 413 HB3 -0.01 0.20 -0.20 -0.04 1.79 1.75 1ckrA12 LYS 413 HG2 0.01 0.02 -0.40 -0.04 1.46 1.05 1ckrA12 LYS 413 HG3 0.00 0.08 -0.16 -0.04 1.46 1.34 1ckrA12 LYS 413 HD2 -0.01 0.12 -0.24 -0.04 1.69 1.52 1ckrA12 LYS 413 HD3 -0.00 -0.17 -0.12 -0.04 1.68 1.35 1ckrA12 LYS 413 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 1ckrA12 LYS 413 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1ckrA12 ARG 414 H 0.01 0.12 0.05 -0.55 8.46 8.08 1ckrA12 ARG 414 HA 0.02 -0.01 0.48 -0.75 4.34 4.07 1ckrA12 ARG 414 HB2 0.02 -0.09 0.15 -0.04 1.90 1.93 1ckrA12 ARG 414 HB3 0.01 0.00 0.11 -0.04 1.80 1.89 1ckrA12 ARG 414 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1ckrA12 ARG 414 HG3 0.01 0.07 -0.29 -0.04 1.67 1.42 1ckrA12 ARG 414 HD2 0.01 0.06 0.10 -0.04 3.22 3.35 1ckrA12 ARG 414 HD3 0.01 0.15 0.04 -0.04 3.22 3.38 1ckrA12 ASN 415 H 0.01 0.24 -0.04 -0.55 8.53 8.20 1ckrA12 ASN 415 HA 0.01 0.09 0.17 -0.75 4.76 4.28 1ckrA12 ASN 415 HB2 0.01 0.10 -0.08 -0.04 2.88 2.87 1ckrA12 ASN 415 HB3 0.01 -0.02 0.10 -0.04 2.79 2.85 1ckrA12 ASN 415 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1ckrA12 ASN 415 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1ckrA12 THR 416 H 0.02 0.34 -0.05 -0.55 8.28 8.03 1ckrA12 THR 416 HA 0.01 0.10 0.32 -0.75 4.39 4.07 1ckrA12 THR 416 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 1ckrA12 THR 416 HG23 0.03 -0.02 0.15 -0.04 1.22 1.34 1ckrA12 THR 417 H 0.01 0.18 0.06 -0.55 8.28 7.98 1ckrA12 THR 417 HA 0.01 0.12 0.33 -0.75 4.39 4.09 1ckrA12 THR 417 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1ckrA12 THR 417 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1ckrA12 ILE 418 H 0.02 0.43 0.50 -0.55 8.25 8.64 1ckrA12 ILE 418 HA 0.02 0.00 0.36 -0.75 4.18 3.82 1ckrA12 ILE 418 HB 0.03 -0.08 -0.10 -0.04 1.89 1.70 1ckrA12 ILE 418 HG12 0.02 -0.05 0.09 -0.04 1.49 1.51 1ckrA12 ILE 418 HG13 0.02 0.19 -0.01 -0.04 1.21 1.37 1ckrA12 ILE 418 HG23 0.03 0.02 -0.02 -0.04 0.93 0.92 1ckrA12 ILE 418 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 1ckrA12 PRO 419 HA 0.02 0.02 0.19 -0.51 4.44 4.16 1ckrA12 PRO 419 HB2 0.02 0.06 0.09 -0.04 2.28 2.40 1ckrA12 PRO 419 HB3 0.01 -0.23 0.19 -0.04 2.02 1.95 1ckrA12 PRO 419 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ckrA12 PRO 419 HG3 0.01 -0.04 0.12 -0.04 2.03 2.09 1ckrA12 PRO 419 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 1ckrA12 PRO 419 HD3 0.01 -0.02 0.30 -0.04 3.65 3.91 1ckrA12 THR 420 H 0.04 0.25 0.25 -0.55 8.28 8.26 1ckrA12 THR 420 HA 0.02 0.14 0.77 -0.75 4.39 4.57 1ckrA12 THR 420 HB 0.02 0.36 -0.09 -0.04 4.32 4.58 1ckrA12 THR 420 HG23 0.04 -0.05 -0.04 -0.04 1.22 1.13 1ckrA12 LYS 421 H 0.03 0.22 0.11 -0.55 8.42 8.22 1ckrA12 LYS 421 HA 0.07 0.29 0.87 -0.75 4.32 4.80 1ckrA12 LYS 421 HB2 0.03 -0.02 0.00 -0.04 1.87 1.84 1ckrA12 LYS 421 HB3 0.03 0.02 0.15 -0.04 1.79 1.94 1ckrA12 LYS 421 HG2 0.04 -0.01 -0.23 -0.04 1.46 1.22 1ckrA12 LYS 421 HG3 0.06 -0.01 -0.21 -0.04 1.46 1.26 1ckrA12 LYS 421 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1ckrA12 LYS 421 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.56 1ckrA12 LYS 421 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.88 1ckrA12 LYS 421 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1ckrA12 GLN 422 H 0.09 0.65 0.17 -0.55 8.47 8.83 1ckrA12 GLN 422 HA 0.02 0.15 0.88 -0.75 4.36 4.65 1ckrA12 GLN 422 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 1ckrA12 GLN 422 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.85 1ckrA12 GLN 422 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 1ckrA12 GLN 422 HG3 0.00 0.02 -0.18 -0.04 2.39 2.19 1ckrA12 GLN 422 HE21 -0.03 0.12 0.06 -0.04 6.97 7.08 1ckrA12 GLN 422 HE22 -0.02 -0.11 0.02 -0.04 7.69 7.54 1ckrA12 THR 423 H 0.02 0.24 0.09 -0.55 8.28 8.09 1ckrA12 THR 423 HA 0.09 0.10 0.62 -0.75 4.39 4.45 1ckrA12 THR 423 HB 0.05 -0.01 -0.09 -0.04 4.32 4.24 1ckrA12 THR 423 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 1ckrA12 GLN 424 H 0.11 0.49 0.11 -0.55 8.47 8.62 1ckrA12 GLN 424 HA 0.01 0.18 0.87 -0.75 4.36 4.66 1ckrA12 GLN 424 HB2 -0.00 -0.06 -0.01 -0.04 2.15 2.04 1ckrA12 GLN 424 HB3 0.20 0.04 0.17 -0.04 2.02 2.39 1ckrA12 GLN 424 HG2 0.02 -0.07 -0.10 -0.04 2.40 2.21 1ckrA12 GLN 424 HG3 -0.16 0.09 -0.21 -0.04 2.39 2.07 1ckrA12 GLN 424 HE21 -0.22 0.02 -0.06 -0.04 6.97 6.67 1ckrA12 GLN 424 HE22 -0.10 0.02 -0.02 -0.04 7.69 7.55 1ckrA12 THR 425 H 0.01 0.20 0.10 -0.55 8.28 8.03 1ckrA12 THR 425 HA 0.14 0.06 0.70 -0.75 4.39 4.54 1ckrA12 THR 425 HB 0.01 0.02 0.11 -0.04 4.32 4.41 1ckrA12 THR 425 HG23 0.05 0.01 -0.20 -0.04 1.22 1.03 1ckrA12 PHE 426 H 0.29 0.70 0.50 -0.55 8.34 9.29 1ckrA12 PHE 426 HA 0.01 0.15 0.89 -0.75 4.62 4.92 1ckrA12 PHE 426 HB2 0.02 -0.05 0.20 -0.04 3.15 3.28 1ckrA12 PHE 426 HB3 0.01 0.12 0.24 -0.04 3.06 3.39 1ckrA12 PHE 426 HD2 0.02 0.03 -0.23 -0.04 7.28 7.07 1ckrA12 PHE 426 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 1ckrA12 PHE 426 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.14 1ckrA12 THR 427 H 0.15 0.79 0.34 -0.55 8.28 9.01 1ckrA12 THR 427 HA 0.07 0.14 0.89 -0.75 4.39 4.74 1ckrA12 THR 427 HB 0.03 -0.03 -0.02 -0.04 4.32 4.26 1ckrA12 THR 427 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1ckrA12 THR 428 H 0.05 0.36 0.07 -0.55 8.28 8.22 1ckrA12 THR 428 HA 0.09 -0.01 0.80 -0.75 4.39 4.52 1ckrA12 THR 428 HB 0.06 -0.10 -0.07 -0.04 4.32 4.16 1ckrA12 THR 428 HG23 0.04 -0.00 -0.39 -0.04 1.22 0.82 1ckrA12 TYR 429 H 0.16 0.00 0.10 -0.55 8.29 8.01 1ckrA12 TYR 429 HA 0.01 0.20 0.65 -0.75 4.56 4.67 1ckrA12 TYR 429 HB2 0.02 -0.07 0.01 -0.04 3.06 2.97 1ckrA12 TYR 429 HB3 0.01 -0.08 0.08 -0.04 2.98 2.94 1ckrA12 TYR 429 HD2 0.01 -0.06 -0.26 -0.04 7.15 6.80 1ckrA12 TYR 429 HE2 0.00 0.05 -0.12 -0.04 6.85 6.75 1ckrA12 SER 430 H 0.18 -0.06 -0.02 -0.55 8.46 8.00 1ckrA12 SER 430 HA 0.07 0.13 0.57 -0.75 4.49 4.50 1ckrA12 SER 430 HB2 0.07 -0.00 -0.13 -0.04 3.95 3.85 1ckrA12 SER 430 HB3 0.05 0.02 -0.05 -0.04 3.93 3.91 1ckrA12 ASP 431 H 0.02 0.10 0.03 -0.55 8.40 8.01 1ckrA12 ASP 431 HA -0.00 -0.02 0.37 -0.75 4.63 4.23 1ckrA12 ASP 431 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1ckrA12 ASP 431 HB3 0.00 -0.00 0.18 -0.04 2.70 2.84 1ckrA12 ASN 432 H 0.01 0.03 -0.01 -0.55 8.53 8.01 1ckrA12 ASN 432 HA 0.01 0.26 0.54 -0.75 4.76 4.82 1ckrA12 ASN 432 HB2 0.01 0.03 -0.02 -0.04 2.88 2.86 1ckrA12 ASN 432 HB3 0.01 0.11 -0.19 -0.04 2.79 2.67 1ckrA12 ASN 432 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1ckrA12 ASN 432 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 1ckrA12 GLN 433 H 0.01 0.20 -0.05 -0.55 8.47 8.08 1ckrA12 GLN 433 HA 0.01 -0.05 0.16 -0.75 4.36 3.73 1ckrA12 GLN 433 HB2 0.01 0.12 -0.19 -0.04 2.15 2.06 1ckrA12 GLN 433 HB3 0.01 0.12 -0.30 -0.04 2.02 1.80 1ckrA12 GLN 433 HG2 0.01 0.06 -0.04 -0.04 2.40 2.38 1ckrA12 GLN 433 HG3 0.01 -0.17 -0.22 -0.04 2.39 1.96 1ckrA12 GLN 433 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ckrA12 GLN 433 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1ckrA12 PRO 434 HA 0.01 0.22 0.67 -0.51 4.44 4.82 1ckrA12 PRO 434 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1ckrA12 PRO 434 HB3 0.02 0.05 -0.01 -0.04 2.02 2.03 1ckrA12 PRO 434 HG2 0.05 -0.13 -0.10 -0.04 2.03 1.80 1ckrA12 PRO 434 HG3 0.04 0.08 -0.41 -0.04 2.03 1.69 1ckrA12 PRO 434 HD2 0.02 0.05 0.01 -0.04 3.68 3.72 1ckrA12 PRO 434 HD3 0.02 0.16 -0.17 -0.04 3.65 3.63 1ckrA12 GLY 435 H -0.01 0.05 -0.04 -0.55 8.43 7.89 1ckrA12 GLY 435 HA2 -0.02 0.03 0.52 -0.51 4.01 4.02 1ckrA12 GLY 435 HA3 -0.02 0.15 0.68 -0.51 4.01 4.32 1ckrA12 VAL 436 H -0.06 0.59 0.27 -0.55 8.24 8.49 1ckrA12 VAL 436 HA -0.09 0.16 0.85 -0.75 4.13 4.30 1ckrA12 VAL 436 HB -0.15 0.18 0.01 -0.04 2.12 2.12 1ckrA12 VAL 436 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 1ckrA12 VAL 436 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.78 1ckrA12 LEU 437 H -0.13 0.26 0.26 -0.55 8.37 8.21 1ckrA12 LEU 437 HA -0.20 0.07 0.70 -0.75 4.35 4.17 1ckrA12 LEU 437 HB2 -0.11 0.00 0.05 -0.04 1.64 1.54 1ckrA12 LEU 437 HB3 -0.13 0.01 0.16 -0.04 1.64 1.64 1ckrA12 LEU 437 HG -0.15 -0.02 -0.37 -0.04 1.64 1.06 1ckrA12 LEU 437 HD13 -0.11 0.02 -0.18 -0.04 0.93 0.63 1ckrA12 LEU 437 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 1ckrA12 ILE 438 H -0.42 0.73 0.37 -0.55 8.25 8.38 1ckrA12 ILE 438 HA -0.30 0.17 0.85 -0.75 4.18 4.14 1ckrA12 ILE 438 HB -1.06 -0.07 0.15 -0.04 1.89 0.86 1ckrA12 ILE 438 HG12 -1.09 0.07 -0.04 -0.04 1.49 0.39 1ckrA12 ILE 438 HG13 -0.79 -0.01 -0.11 -0.04 1.21 0.26 1ckrA12 ILE 438 HG23 -0.17 -0.00 -0.16 -0.04 0.93 0.56 1ckrA12 ILE 438 HD13 -0.34 -0.01 -0.28 -0.04 0.88 0.21 1ckrA12 GLN 439 H -0.20 0.42 0.12 -0.55 8.47 8.26 1ckrA12 GLN 439 HA -0.07 0.07 0.83 -0.75 4.36 4.44 1ckrA12 GLN 439 HB2 -0.27 0.03 0.10 -0.04 2.15 1.97 1ckrA12 GLN 439 HB3 -0.17 0.05 -0.05 -0.04 2.02 1.82 1ckrA12 GLN 439 HG2 -0.09 0.02 -0.15 -0.04 2.40 2.14 1ckrA12 GLN 439 HG3 -0.15 -0.01 -0.23 -0.04 2.39 1.96 1ckrA12 GLN 439 HE21 -0.15 -0.00 -0.11 -0.04 6.97 6.67 1ckrA12 GLN 439 HE22 -0.07 0.00 -0.08 -0.04 7.69 7.50 1ckrA12 VAL 440 H 0.01 0.22 0.02 -0.55 8.24 7.94 1ckrA12 VAL 440 HA 0.05 0.14 0.91 -0.75 4.13 4.47 1ckrA12 VAL 440 HB 0.01 0.18 0.22 -0.04 2.12 2.49 1ckrA12 VAL 440 HG13 0.07 -0.03 -0.13 -0.04 0.97 0.85 1ckrA12 VAL 440 HG23 -0.17 0.00 -0.06 -0.04 0.95 0.68 1ckrA12 TYR 441 H 0.20 0.47 0.14 -0.55 8.29 8.54 1ckrA12 TYR 441 HA 0.03 0.09 0.57 -0.75 4.56 4.49 1ckrA12 TYR 441 HB2 0.05 -0.03 -0.12 -0.04 3.06 2.92 1ckrA12 TYR 441 HB3 0.04 0.04 -0.20 -0.04 2.98 2.81 1ckrA12 TYR 441 HD2 0.02 0.08 -0.19 -0.04 7.15 7.01 1ckrA12 TYR 441 HE2 0.01 0.04 -0.07 -0.04 6.85 6.78 1ckrA12 GLU 442 H 0.08 0.72 0.05 -0.55 8.60 8.91 1ckrA12 GLU 442 HA 0.10 -0.01 0.90 -0.75 4.29 4.54 1ckrA12 GLU 442 HB2 0.08 -0.00 0.03 -0.04 2.09 2.15 1ckrA12 GLU 442 HB3 0.05 0.18 0.16 -0.04 1.99 2.34 1ckrA12 GLU 442 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.24 1ckrA12 GLU 442 HG3 0.04 -0.05 -0.19 -0.04 2.34 2.09 1ckrA12 GLY 443 H 0.08 0.28 0.07 -0.55 8.43 8.31 1ckrA12 GLY 443 HA2 0.03 -0.06 0.32 -0.51 4.01 3.80 1ckrA12 GLY 443 HA3 0.01 0.18 0.79 -0.51 4.01 4.48 1ckrA12 GLU 444 H 0.02 0.08 0.01 -0.55 8.60 8.17 1ckrA12 GLU 444 HA 0.06 0.17 0.52 -0.75 4.29 4.28 1ckrA12 GLU 444 HB2 0.08 0.18 0.07 -0.04 2.09 2.37 1ckrA12 GLU 444 HB3 0.08 0.24 -0.59 -0.04 1.99 1.69 1ckrA12 GLU 444 HG2 0.06 -0.10 -0.10 -0.04 2.34 2.16 1ckrA12 GLU 444 HG3 0.06 0.12 -0.17 -0.04 2.34 2.31 1ckrA12 ARG 445 H 0.06 0.25 0.10 -0.55 8.46 8.32 1ckrA12 ARG 445 HA 0.09 0.11 0.14 -0.75 4.34 3.93 1ckrA12 ARG 445 HB2 0.00 0.22 0.44 -0.04 1.90 2.53 1ckrA12 ARG 445 HB3 0.03 0.02 0.02 -0.04 1.80 1.82 1ckrA12 ARG 445 HG2 0.10 -0.01 0.03 -0.04 1.67 1.75 1ckrA12 ARG 445 HG3 0.09 0.04 -0.09 -0.04 1.67 1.67 1ckrA12 ARG 445 HD2 -0.14 -0.03 -0.01 -0.04 3.22 2.99 1ckrA12 ARG 445 HD3 -0.10 0.03 0.01 -0.04 3.22 3.12 1ckrA12 ALA 446 H 0.11 0.24 0.01 -0.55 8.40 8.21 1ckrA12 ALA 446 HA 0.07 0.14 0.74 -0.75 4.34 4.54 1ckrA12 ALA 446 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 1ckrA12 MET 447 H 0.08 0.35 -0.31 -0.55 8.47 8.04 1ckrA12 MET 447 HA 0.06 0.32 0.71 -0.75 4.52 4.87 1ckrA12 MET 447 HB2 0.05 0.01 -0.30 -0.04 2.15 1.87 1ckrA12 MET 447 HB3 0.06 -0.04 -0.73 -0.04 2.03 1.27 1ckrA12 MET 447 HG2 0.05 0.12 -0.69 -0.04 2.63 2.07 1ckrA12 MET 447 HG3 0.08 0.12 -0.34 -0.04 2.56 2.38 1ckrA12 MET 447 HE3 0.21 0.02 -0.04 -0.04 2.10 2.25 1ckrA12 THR 448 H 0.06 0.18 -0.12 -0.55 8.28 7.86 1ckrA12 THR 448 HA 0.20 0.18 0.54 -0.75 4.39 4.55 1ckrA12 THR 448 HB 0.10 0.01 0.12 -0.04 4.32 4.51 1ckrA12 THR 448 HG23 0.09 0.03 -0.18 -0.04 1.22 1.12 1ckrA12 LYS 449 H 0.06 0.08 -0.39 -0.55 8.42 7.62 1ckrA12 LYS 449 HA 0.00 0.16 0.37 -0.75 4.32 4.10 1ckrA12 LYS 449 HB2 0.02 -0.06 -0.14 -0.04 1.87 1.65 1ckrA12 LYS 449 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.67 1ckrA12 LYS 449 HG2 -0.02 0.08 -0.07 -0.04 1.46 1.42 1ckrA12 LYS 449 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 1ckrA12 LYS 449 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1ckrA12 LYS 449 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1ckrA12 LYS 449 HE2 -0.03 0.01 0.09 -0.04 2.99 3.03 1ckrA12 LYS 449 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.89 1ckrA12 ASP 450 H -0.04 0.11 -0.08 -0.55 8.40 7.84 1ckrA12 ASP 450 HA -0.09 0.18 0.49 -0.75 4.63 4.47 1ckrA12 ASP 450 HB2 -0.03 0.10 -0.42 -0.04 2.71 2.32 1ckrA12 ASP 450 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.60 1ckrA12 ASN 451 H -0.17 0.12 -0.14 -0.55 8.53 7.80 1ckrA12 ASN 451 HA -0.06 0.07 0.42 -0.75 4.76 4.44 1ckrA12 ASN 451 HB2 -0.08 0.02 -0.48 -0.04 2.88 2.30 1ckrA12 ASN 451 HB3 -0.06 -0.02 -0.45 -0.04 2.79 2.22 1ckrA12 ASN 451 HD21 -0.59 -0.04 -0.45 -0.04 7.03 5.91 1ckrA12 ASN 451 HD22 -1.78 0.08 -0.24 -0.04 7.74 5.77 1ckrA12 ASN 452 H -0.04 0.74 0.18 -0.55 8.53 8.85 1ckrA12 ASN 452 HA -0.06 0.16 0.62 -0.75 4.76 4.72 1ckrA12 ASN 452 HB2 -0.00 -0.03 0.20 -0.04 2.88 3.01 1ckrA12 ASN 452 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 1ckrA12 ASN 452 HD21 -0.02 0.09 -0.06 -0.04 7.03 7.00 1ckrA12 ASN 452 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 1ckrA12 LEU 453 H -0.10 0.27 0.11 -0.55 8.37 8.11 1ckrA12 LEU 453 HA 0.14 0.05 0.46 -0.75 4.35 4.25 1ckrA12 LEU 453 HB2 -0.01 0.01 0.03 -0.04 1.64 1.62 1ckrA12 LEU 453 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.74 1ckrA12 LEU 453 HG 0.08 -0.04 -0.16 -0.04 1.64 1.47 1ckrA12 LEU 453 HD13 0.19 0.05 -0.17 -0.04 0.93 0.95 1ckrA12 LEU 453 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 1ckrA12 LEU 454 H 0.14 0.58 0.30 -0.55 8.37 8.85 1ckrA12 LEU 454 HA 0.04 0.09 0.75 -0.75 4.35 4.47 1ckrA12 LEU 454 HB2 0.07 0.00 0.01 -0.04 1.64 1.68 1ckrA12 LEU 454 HB3 0.04 -0.06 0.02 -0.04 1.64 1.61 1ckrA12 LEU 454 HG 0.02 -0.01 -0.07 -0.04 1.64 1.55 1ckrA12 LEU 454 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 1ckrA12 LEU 454 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1ckrA12 GLY 455 H 0.03 0.17 0.12 -0.55 8.43 8.21 1ckrA12 GLY 455 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1ckrA12 GLY 455 HA3 0.02 -0.01 0.41 -0.51 4.01 3.93 1ckrA12 LYS 456 H 0.07 0.05 0.17 -0.55 8.42 8.16 1ckrA12 LYS 456 HA 0.07 0.10 0.54 -0.75 4.32 4.28 1ckrA12 LYS 456 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1ckrA12 LYS 456 HB3 -0.00 -0.00 0.27 -0.04 1.79 2.02 1ckrA12 LYS 456 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1ckrA12 LYS 456 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.22 1ckrA12 LYS 456 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1ckrA12 LYS 456 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1ckrA12 LYS 456 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1ckrA12 LYS 456 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1ckrA12 PHE 457 H 0.01 0.75 0.36 -0.55 8.34 8.91 1ckrA12 PHE 457 HA -0.04 0.11 0.65 -0.75 4.62 4.58 1ckrA12 PHE 457 HB2 -0.04 0.03 -0.01 -0.04 3.15 3.09 1ckrA12 PHE 457 HB3 -0.05 0.03 -0.15 -0.04 3.06 2.84 1ckrA12 PHE 457 HD2 -0.07 -0.04 -0.21 -0.04 7.28 6.93 1ckrA12 PHE 457 HE2 -0.10 -0.01 -0.12 -0.04 7.38 7.10 1ckrA12 PHE 457 HZ -0.08 0.03 -0.64 -0.04 7.32 6.59 1ckrA12 GLU 458 H 0.07 0.19 0.13 -0.55 8.60 8.44 1ckrA12 GLU 458 HA -0.18 0.21 0.95 -0.75 4.29 4.51 1ckrA12 GLU 458 HB2 -0.04 -0.02 -0.01 -0.04 2.09 1.98 1ckrA12 GLU 458 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.97 1ckrA12 GLU 458 HG2 -0.06 0.03 -0.30 -0.04 2.34 1.97 1ckrA12 GLU 458 HG3 -0.08 -0.02 -0.23 -0.04 2.34 1.97 1ckrA12 LEU 459 H -0.17 0.73 0.28 -0.55 8.37 8.67 1ckrA12 LEU 459 HA 0.04 0.15 0.84 -0.75 4.35 4.63 1ckrA12 LEU 459 HB2 0.01 0.02 0.00 -0.04 1.64 1.63 1ckrA12 LEU 459 HB3 -0.08 -0.04 0.09 -0.04 1.64 1.57 1ckrA12 LEU 459 HG 0.02 0.01 -0.36 -0.04 1.64 1.27 1ckrA12 LEU 459 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1ckrA12 LEU 459 HD23 0.03 -0.06 -0.31 -0.04 0.89 0.51 1ckrA12 THR 460 H 0.01 0.28 0.07 -0.55 8.28 8.09 1ckrA12 THR 460 HA -0.01 0.01 0.69 -0.75 4.39 4.33 1ckrA12 THR 460 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1ckrA12 THR 460 HG23 -0.02 0.02 -0.30 -0.04 1.22 0.88 1ckrA12 GLY 461 H 0.00 0.04 -0.01 -0.55 8.43 7.93 1ckrA12 GLY 461 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1ckrA12 GLY 461 HA3 0.01 0.17 0.62 -0.51 4.01 4.30 1ckrA12 ILE 462 H 0.01 0.09 0.06 -0.55 8.25 7.85 1ckrA12 ILE 462 HA 0.01 0.16 0.46 -0.75 4.18 4.06 1ckrA12 ILE 462 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 1ckrA12 ILE 462 HG12 0.00 -0.14 -0.08 -0.04 1.49 1.23 1ckrA12 ILE 462 HG13 0.01 -0.11 -0.05 -0.04 1.21 1.02 1ckrA12 ILE 462 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1ckrA12 ILE 462 HD13 0.00 0.03 -0.16 -0.04 0.88 0.72 1ckrA12 PRO 463 HA 0.01 0.18 0.46 -0.51 4.44 4.58 1ckrA12 PRO 463 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1ckrA12 PRO 463 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1ckrA12 PRO 463 HG2 0.02 -0.10 0.26 -0.04 2.03 2.17 1ckrA12 PRO 463 HG3 0.02 -0.07 0.12 -0.04 2.03 2.06 1ckrA12 PRO 463 HD2 0.02 0.08 0.28 -0.04 3.68 4.02 1ckrA12 PRO 463 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 1ckrA12 PRO 464 HA 0.01 -0.08 0.23 -0.51 4.44 4.09 1ckrA12 PRO 464 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 1ckrA12 PRO 464 HB3 0.01 0.06 -0.08 -0.04 2.02 1.96 1ckrA12 PRO 464 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1ckrA12 PRO 464 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1ckrA12 PRO 464 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1ckrA12 PRO 464 HD3 0.01 0.31 0.28 -0.04 3.65 4.22 1ckrA12 ALA 465 H 0.01 0.38 0.32 -0.55 8.40 8.57 1ckrA12 ALA 465 HA 0.00 0.11 0.61 -0.75 4.34 4.31 1ckrA12 ALA 465 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 1ckrA12 PRO 466 HA -0.00 0.04 0.53 -0.51 4.44 4.49 1ckrA12 PRO 466 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.29 1ckrA12 PRO 466 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.04 1ckrA12 PRO 466 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1ckrA12 PRO 466 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 1ckrA12 PRO 466 HD2 -0.00 0.10 0.17 -0.04 3.68 3.91 1ckrA12 PRO 466 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 1ckrA12 ARG 467 H -0.01 -0.02 0.13 -0.55 8.46 8.00 1ckrA12 ARG 467 HA -0.02 0.18 0.14 -0.75 4.34 3.89 1ckrA12 ARG 467 HB2 -0.03 -0.11 0.12 -0.04 1.90 1.83 1ckrA12 ARG 467 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1ckrA12 ARG 467 HG2 -0.10 -0.05 -0.03 -0.04 1.67 1.46 1ckrA12 ARG 467 HG3 -0.10 0.15 -0.07 -0.04 1.67 1.61 1ckrA12 ARG 467 HD2 -0.19 0.07 0.06 -0.04 3.22 3.12 1ckrA12 ARG 467 HD3 -0.06 -0.11 -0.08 -0.04 3.22 2.93 1ckrA12 GLY 468 H -0.01 0.32 0.10 -0.55 8.43 8.30 1ckrA12 GLY 468 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 1ckrA12 GLY 468 HA3 -0.01 0.01 0.56 -0.51 4.01 4.06 1ckrA12 VAL 469 H 0.00 0.53 -0.23 -0.55 8.24 7.99 1ckrA12 VAL 469 HA 0.01 0.07 0.75 -0.75 4.13 4.21 1ckrA12 VAL 469 HB 0.00 0.07 0.06 -0.04 2.12 2.21 1ckrA12 VAL 469 HG13 0.00 -0.04 -0.03 -0.04 0.97 0.86 1ckrA12 VAL 469 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1ckrA12 PRO 470 HA 0.02 0.07 0.59 -0.51 4.44 4.61 1ckrA12 PRO 470 HB2 0.03 -0.11 -0.05 -0.04 2.28 2.11 1ckrA12 PRO 470 HB3 0.02 0.16 0.14 -0.04 2.02 2.30 1ckrA12 PRO 470 HG2 0.02 0.15 0.07 -0.04 2.03 2.23 1ckrA12 PRO 470 HG3 0.01 0.02 0.22 -0.04 2.03 2.24 1ckrA12 PRO 470 HD2 0.02 -0.05 0.05 -0.04 3.68 3.66 1ckrA12 PRO 470 HD3 0.01 0.25 -0.14 -0.04 3.65 3.73 1ckrA12 GLN 471 H 0.03 0.12 0.26 -0.55 8.47 8.33 1ckrA12 GLN 471 HA 0.06 0.09 0.83 -0.75 4.36 4.59 1ckrA12 GLN 471 HB2 0.05 0.10 0.07 -0.04 2.15 2.33 1ckrA12 GLN 471 HB3 0.04 0.14 -0.22 -0.04 2.02 1.94 1ckrA12 GLN 471 HG2 0.02 0.24 -0.01 -0.04 2.40 2.61 1ckrA12 GLN 471 HG3 0.03 -0.18 0.04 -0.04 2.39 2.25 1ckrA12 GLN 471 HE21 0.01 0.21 0.01 -0.04 6.97 7.17 1ckrA12 GLN 471 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 1ckrA12 ILE 472 H 0.09 0.89 0.32 -0.55 8.25 9.00 1ckrA12 ILE 472 HA 0.06 0.17 0.86 -0.75 4.18 4.52 1ckrA12 ILE 472 HB 0.03 -0.02 -0.23 -0.04 1.89 1.64 1ckrA12 ILE 472 HG12 0.11 0.09 -0.01 -0.04 1.49 1.63 1ckrA12 ILE 472 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 1ckrA12 ILE 472 HG23 0.02 -0.00 -0.33 -0.04 0.93 0.58 1ckrA12 ILE 472 HD13 0.03 -0.01 -0.28 -0.04 0.88 0.59 1ckrA12 GLU 473 H 0.07 0.80 0.35 -0.55 8.60 9.27 1ckrA12 GLU 473 HA 0.13 0.15 0.61 -0.75 4.29 4.43 1ckrA12 GLU 473 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 1ckrA12 GLU 473 HB3 0.08 -0.10 0.25 -0.04 1.99 2.18 1ckrA12 GLU 473 HG2 0.10 -0.02 -0.29 -0.04 2.34 2.08 1ckrA12 GLU 473 HG3 0.07 0.04 -0.19 -0.04 2.34 2.22 1ckrA12 VAL 474 H 0.24 0.67 0.30 -0.55 8.24 8.89 1ckrA12 VAL 474 HA 0.15 0.13 0.93 -0.75 4.13 4.59 1ckrA12 VAL 474 HB 0.26 -0.02 0.18 -0.04 2.12 2.49 1ckrA12 VAL 474 HG13 0.11 -0.00 -0.05 -0.04 0.97 1.00 1ckrA12 VAL 474 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.71 1ckrA12 THR 475 H 0.19 0.53 0.21 -0.55 8.28 8.66 1ckrA12 THR 475 HA 0.20 0.15 0.69 -0.75 4.39 4.68 1ckrA12 THR 475 HB 0.10 -0.06 0.00 -0.04 4.32 4.32 1ckrA12 THR 475 HG23 0.08 -0.00 -0.25 -0.04 1.22 1.01 1ckrA12 PHE 476 H 0.31 0.76 0.31 -0.55 8.34 9.16 1ckrA12 PHE 476 HA 0.04 0.08 0.69 -0.75 4.62 4.67 1ckrA12 PHE 476 HB2 0.05 0.06 0.27 -0.04 3.15 3.48 1ckrA12 PHE 476 HB3 0.04 -0.03 0.08 -0.04 3.06 3.10 1ckrA12 PHE 476 HD2 0.06 0.01 -0.25 -0.04 7.28 7.06 1ckrA12 PHE 476 HE2 0.07 -0.00 -0.27 -0.04 7.38 7.14 1ckrA12 PHE 476 HZ 0.06 -0.13 -0.24 -0.04 7.32 6.97 1ckrA12 ASP 477 H 0.06 0.58 0.21 -0.55 8.40 8.71 1ckrA12 ASP 477 HA 0.07 0.19 0.84 -0.75 4.63 4.97 1ckrA12 ASP 477 HB2 0.04 -0.05 -0.03 -0.04 2.71 2.63 1ckrA12 ASP 477 HB3 0.01 0.11 0.22 -0.04 2.70 3.00 1ckrA12 ILE 478 H 0.07 0.78 0.25 -0.55 8.25 8.80 1ckrA12 ILE 478 HA 0.04 0.05 0.62 -0.75 4.18 4.14 1ckrA12 ILE 478 HB 0.06 -0.07 0.13 -0.04 1.89 1.97 1ckrA12 ILE 478 HG12 0.13 -0.08 -0.19 -0.04 1.49 1.31 1ckrA12 ILE 478 HG13 0.14 0.20 -0.01 -0.04 1.21 1.50 1ckrA12 ILE 478 HG23 0.04 0.03 -0.16 -0.04 0.93 0.80 1ckrA12 ILE 478 HD13 0.15 0.00 -0.03 -0.04 0.88 0.96 1ckrA12 ASP 479 H 0.01 0.78 0.39 -0.55 8.40 9.03 1ckrA12 ASP 479 HA 0.01 0.16 0.79 -0.75 4.63 4.83 1ckrA12 ASP 479 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 1ckrA12 ASP 479 HB3 0.00 -0.09 0.02 -0.04 2.70 2.59 1ckrA12 ALA 480 H 0.01 0.19 0.14 -0.55 8.40 8.19 1ckrA12 ALA 480 HA 0.01 0.16 0.06 -0.75 4.34 3.82 1ckrA12 ALA 480 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1ckrA12 ASN 481 H 0.01 0.04 -0.35 -0.55 8.53 7.68 1ckrA12 ASN 481 HA 0.01 0.20 0.64 -0.75 4.76 4.86 1ckrA12 ASN 481 HB2 0.00 -0.05 0.04 -0.04 2.88 2.83 1ckrA12 ASN 481 HB3 0.00 0.03 0.14 -0.04 2.79 2.93 1ckrA12 ASN 481 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1ckrA12 ASN 481 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1ckrA12 GLY 482 H 0.01 0.28 -0.54 -0.55 8.43 7.63 1ckrA12 GLY 482 HA2 0.03 0.03 0.25 -0.51 4.01 3.80 1ckrA12 GLY 482 HA3 0.02 -0.01 0.46 -0.51 4.01 3.97 1ckrA12 ILE 483 H 0.01 0.31 -0.08 -0.55 8.25 7.95 1ckrA12 ILE 483 HA 0.00 0.25 0.84 -0.75 4.18 4.52 1ckrA12 ILE 483 HB 0.00 -0.12 0.01 -0.04 1.89 1.75 1ckrA12 ILE 483 HG12 0.00 -0.18 0.00 -0.04 1.49 1.27 1ckrA12 ILE 483 HG13 0.00 0.15 -0.39 -0.04 1.21 0.94 1ckrA12 ILE 483 HG23 -0.01 0.01 -0.31 -0.04 0.93 0.58 1ckrA12 ILE 483 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.77 1ckrA12 LEU 484 H -0.00 0.43 0.22 -0.55 8.37 8.47 1ckrA12 LEU 484 HA 0.01 0.05 0.45 -0.75 4.35 4.11 1ckrA12 LEU 484 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 1ckrA12 LEU 484 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.63 1ckrA12 LEU 484 HG 0.10 -0.02 -0.12 -0.04 1.64 1.55 1ckrA12 LEU 484 HD13 0.05 0.01 -0.09 -0.04 0.93 0.85 1ckrA12 LEU 484 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.56 1ckrA12 ASN 485 H -0.02 0.50 0.23 -0.55 8.53 8.70 1ckrA12 ASN 485 HA -0.10 0.20 0.81 -0.75 4.76 4.91 1ckrA12 ASN 485 HB2 -0.03 0.08 0.29 -0.04 2.88 3.17 1ckrA12 ASN 485 HB3 -0.07 -0.04 0.01 -0.04 2.79 2.65 1ckrA12 ASN 485 HD21 -0.01 0.36 0.08 -0.04 7.03 7.42 1ckrA12 ASN 485 HD22 -0.01 -0.10 -0.03 -0.04 7.74 7.55 1ckrA12 VAL 486 H -0.20 0.76 0.20 -0.55 8.24 8.46 1ckrA12 VAL 486 HA -0.20 0.09 0.71 -0.75 4.13 3.97 1ckrA12 VAL 486 HB -0.16 -0.06 0.11 -0.04 2.12 1.96 1ckrA12 VAL 486 HG13 -0.57 0.02 -0.11 -0.04 0.97 0.27 1ckrA12 VAL 486 HG23 -0.18 0.03 0.02 -0.04 0.95 0.77 1ckrA12 SER 487 H -0.03 0.80 0.48 -0.55 8.46 9.16 1ckrA12 SER 487 HA -0.20 0.30 1.07 -0.75 4.49 4.90 1ckrA12 SER 487 HB2 -0.05 -0.02 -0.08 -0.04 3.95 3.76 1ckrA12 SER 487 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1ckrA12 ALA 488 H 0.18 0.44 0.30 -0.55 8.40 8.77 1ckrA12 ALA 488 HA 0.15 0.25 0.77 -0.75 4.34 4.74 1ckrA12 ALA 488 HB3 0.10 0.00 -0.01 -0.04 1.41 1.47 1ckrA12 VAL 489 H 0.09 0.76 0.25 -0.55 8.24 8.79 1ckrA12 VAL 489 HA 0.05 0.41 0.98 -0.75 4.13 4.82 1ckrA12 VAL 489 HB 0.05 -0.12 0.06 -0.04 2.12 2.08 1ckrA12 VAL 489 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.59 1ckrA12 VAL 489 HG23 0.06 0.03 -0.11 -0.04 0.95 0.88 1ckrA12 ASP 490 H 0.04 0.91 0.26 -0.55 8.40 9.05 1ckrA12 ASP 490 HA 0.04 0.26 0.94 -0.75 4.63 5.11 1ckrA12 ASP 490 HB2 0.02 0.10 0.21 -0.04 2.71 3.01 1ckrA12 ASP 490 HB3 0.02 -0.04 0.24 -0.04 2.70 2.88 1ckrA12 LYS 491 H 0.04 0.43 -0.06 -0.55 8.42 8.27 1ckrA12 LYS 491 HA 0.03 0.04 0.32 -0.75 4.32 3.95 1ckrA12 LYS 491 HB2 0.03 0.07 -0.04 -0.04 1.87 1.89 1ckrA12 LYS 491 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 1ckrA12 LYS 491 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 1ckrA12 LYS 491 HG3 0.05 0.10 0.09 -0.04 1.46 1.65 1ckrA12 LYS 491 HD2 0.04 0.03 -0.01 -0.04 1.69 1.72 1ckrA12 LYS 491 HD3 0.03 -0.14 0.08 -0.04 1.68 1.61 1ckrA12 LYS 491 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1ckrA12 LYS 491 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1ckrA12 SER 492 H 0.02 0.12 -0.05 -0.55 8.46 8.01 1ckrA12 SER 492 HA 0.01 0.12 0.57 -0.75 4.49 4.45 1ckrA12 SER 492 HB2 0.02 -0.01 0.08 -0.04 3.95 3.99 1ckrA12 SER 492 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 1ckrA12 THR 493 H 0.02 -0.03 -0.45 -0.55 8.28 7.26 1ckrA12 THR 493 HA 0.01 0.08 0.45 -0.75 4.39 4.18 1ckrA12 THR 493 HB 0.02 0.04 0.10 -0.04 4.32 4.43 1ckrA12 THR 493 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1ckrA12 GLY 494 H 0.02 0.11 -0.37 -0.55 8.43 7.65 1ckrA12 GLY 494 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 1ckrA12 GLY 494 HA3 0.01 0.02 0.40 -0.51 4.01 3.94 1ckrA12 LYS 495 H 0.02 0.27 -0.11 -0.55 8.42 8.04 1ckrA12 LYS 495 HA 0.02 0.13 0.74 -0.75 4.32 4.45 1ckrA12 LYS 495 HB2 0.02 0.18 -0.28 -0.04 1.87 1.74 1ckrA12 LYS 495 HB3 0.02 0.01 -0.11 -0.04 1.79 1.67 1ckrA12 LYS 495 HG2 0.02 0.22 -0.01 -0.04 1.46 1.65 1ckrA12 LYS 495 HG3 0.03 -0.20 -0.11 -0.04 1.46 1.14 1ckrA12 LYS 495 HD2 0.02 0.00 -0.08 -0.04 1.69 1.60 1ckrA12 LYS 495 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1ckrA12 LYS 495 HE2 0.02 -0.05 -0.33 -0.04 2.99 2.59 1ckrA12 LYS 495 HE3 0.03 -0.12 -0.27 -0.04 2.99 2.60 1ckrA12 GLU 496 H 0.02 0.24 0.16 -0.55 8.60 8.47 1ckrA12 GLU 496 HA 0.05 0.39 1.02 -0.75 4.29 5.00 1ckrA12 GLU 496 HB2 0.04 -0.03 -0.04 -0.04 2.09 2.01 1ckrA12 GLU 496 HB3 0.03 -0.05 -0.20 -0.04 1.99 1.73 1ckrA12 GLU 496 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 1ckrA12 GLU 496 HG3 -0.00 0.01 -0.25 -0.04 2.34 2.06 1ckrA12 ASN 497 H 0.08 0.39 0.32 -0.55 8.53 8.78 1ckrA12 ASN 497 HA -0.00 0.15 0.66 -0.75 4.76 4.81 1ckrA12 ASN 497 HB2 0.07 0.05 0.02 -0.04 2.88 2.98 1ckrA12 ASN 497 HB3 0.21 -0.02 0.08 -0.04 2.79 3.02 1ckrA12 ASN 497 HD21 0.17 0.20 0.07 -0.04 7.03 7.43 1ckrA12 ASN 497 HD22 0.09 -0.03 0.05 -0.04 7.74 7.80 1ckrA12 LYS 498 H -0.13 0.21 0.16 -0.55 8.42 8.11 1ckrA12 LYS 498 HA -0.72 0.37 1.01 -0.75 4.32 4.23 1ckrA12 LYS 498 HB2 -0.23 0.03 -0.29 -0.04 1.87 1.34 1ckrA12 LYS 498 HB3 -0.16 -0.04 -0.32 -0.04 1.79 1.23 1ckrA12 LYS 498 HG2 -0.10 -0.03 -0.07 -0.04 1.46 1.22 1ckrA12 LYS 498 HG3 -0.12 -0.01 -0.19 -0.04 1.46 1.10 1ckrA12 LYS 498 HD2 -0.06 0.00 -0.12 -0.04 1.69 1.47 1ckrA12 LYS 498 HD3 -0.08 0.02 -0.18 -0.04 1.68 1.40 1ckrA12 LYS 498 HE2 -0.05 -0.04 -0.21 -0.04 2.99 2.65 1ckrA12 LYS 498 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.79 1ckrA12 ILE 499 H -0.69 0.68 0.27 -0.55 8.25 7.96 1ckrA12 ILE 499 HA -0.19 0.13 0.82 -0.75 4.18 4.20 1ckrA12 ILE 499 HB -0.24 0.06 -0.08 -0.04 1.89 1.59 1ckrA12 ILE 499 HG12 -0.08 -0.05 -0.35 -0.04 1.49 0.98 1ckrA12 ILE 499 HG13 -0.07 0.04 -0.01 -0.04 1.21 1.12 1ckrA12 ILE 499 HG23 -0.30 0.02 0.07 -0.04 0.93 0.68 1ckrA12 ILE 499 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 1ckrA12 THR 500 H -0.10 0.20 0.09 -0.55 8.28 7.92 1ckrA12 THR 500 HA -0.08 0.23 0.78 -0.75 4.39 4.56 1ckrA12 THR 500 HB -0.05 -0.00 0.12 -0.04 4.32 4.35 1ckrA12 THR 500 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1ckrA12 ILE 501 H -0.06 0.80 0.17 -0.55 8.25 8.62 1ckrA12 ILE 501 HA -0.02 0.08 0.57 -0.75 4.18 4.06 1ckrA12 ILE 501 HB -0.02 -0.08 0.20 -0.04 1.89 1.95 1ckrA12 ILE 501 HG12 -0.02 -0.06 -0.08 -0.04 1.49 1.28 1ckrA12 ILE 501 HG13 -0.06 0.11 -0.04 -0.04 1.21 1.17 1ckrA12 ILE 501 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.70 1ckrA12 ILE 501 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 1ckrA12 THR 502 H -0.01 0.23 0.19 -0.55 8.28 8.14 1ckrA12 THR 502 HA -0.01 0.09 0.59 -0.75 4.39 4.31 1ckrA12 THR 502 HB -0.00 0.02 0.00 -0.04 4.32 4.30 1ckrA12 THR 502 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1ckrA12 ASN 503 H 0.00 0.24 0.14 -0.55 8.53 8.37 1ckrA12 ASN 503 HA 0.01 0.08 0.43 -0.75 4.76 4.53 1ckrA12 ASN 503 HB2 0.01 0.13 0.21 -0.04 2.88 3.19 1ckrA12 ASN 503 HB3 0.01 0.11 0.26 -0.04 2.79 3.13 1ckrA12 ASN 503 HD21 0.02 0.26 0.15 -0.04 7.03 7.42 1ckrA12 ASN 503 HD22 0.02 -0.11 0.03 -0.04 7.74 7.65 1ckrA12 ASP 504 H 0.00 0.50 0.05 -0.55 8.40 8.40 1ckrA12 ASP 504 HA 0.00 0.17 0.81 -0.75 4.63 4.85 1ckrA12 ASP 504 HB2 -0.00 0.03 -0.03 -0.04 2.71 2.67 1ckrA12 ASP 504 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 1ckrA12 LYS 505 H 0.00 0.13 0.12 -0.55 8.42 8.13 1ckrA12 LYS 505 HA 0.00 0.13 0.84 -0.75 4.32 4.53 1ckrA12 LYS 505 HB2 0.00 0.00 0.23 -0.04 1.87 2.06 1ckrA12 LYS 505 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1ckrA12 LYS 505 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 1ckrA12 LYS 505 HG3 0.00 -0.06 -0.10 -0.04 1.46 1.26 1ckrA12 LYS 505 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1ckrA12 LYS 505 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1ckrA12 LYS 505 HE2 0.00 0.01 0.04 -0.04 2.99 2.99 1ckrA12 LYS 505 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ckrA12 GLY 506 H -0.00 0.27 -0.04 -0.55 8.43 8.12 1ckrA12 GLY 506 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1ckrA12 GLY 506 HA3 -0.00 0.11 0.46 -0.51 4.01 4.07 1ckrA12 ARG 506 H 0.00 0.18 -0.10 -0.55 8.46 7.99 1ckrA12 ARG 506 HA 0.00 0.02 0.27 -0.75 4.34 3.88 1ckrA12 ARG 506 HB2 -0.00 0.05 -0.44 -0.04 1.90 1.46 1ckrA12 ARG 506 HB3 -0.00 0.02 0.16 -0.04 1.80 1.94 1ckrA12 ARG 506 HG2 0.00 0.04 0.01 -0.04 1.67 1.67 1ckrA12 ARG 506 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1ckrA12 ARG 506 HD2 0.00 0.00 0.06 -0.04 3.22 3.25 1ckrA12 ARG 506 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1ckrA12 LEU 507 H 0.00 0.09 -0.18 -0.55 8.37 7.74 1ckrA12 LEU 507 HA -0.00 0.10 0.33 -0.75 4.35 4.02 1ckrA12 LEU 507 HB2 -0.00 -0.05 -0.06 -0.04 1.64 1.49 1ckrA12 LEU 507 HB3 -0.00 0.09 0.03 -0.04 1.64 1.72 1ckrA12 LEU 507 HG 0.01 -0.12 0.05 -0.04 1.64 1.54 1ckrA12 LEU 507 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1ckrA12 LEU 507 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1ckrA12 SER 508 H 0.00 0.06 -0.18 -0.55 8.46 7.80 1ckrA12 SER 508 HA 0.00 0.07 0.29 -0.75 4.49 4.10 1ckrA12 SER 508 HB2 0.00 0.06 -0.03 -0.04 3.95 3.95 1ckrA12 SER 508 HB3 0.00 0.18 -0.16 -0.04 3.93 3.91 1ckrA12 LYS 509 H 0.00 0.17 0.18 -0.55 8.42 8.22 1ckrA12 LYS 509 HA 0.00 0.05 0.40 -0.75 4.32 4.01 1ckrA12 LYS 509 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1ckrA12 LYS 509 HB3 0.00 0.02 0.16 -0.04 1.79 1.93 1ckrA12 LYS 509 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 1ckrA12 LYS 509 HG3 -0.00 0.05 0.04 -0.04 1.46 1.50 1ckrA12 LYS 509 HD2 -0.00 0.06 0.05 -0.04 1.69 1.76 1ckrA12 LYS 509 HD3 0.00 -0.03 0.11 -0.04 1.68 1.72 1ckrA12 LYS 509 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.93 1ckrA12 LYS 509 HE3 -0.00 0.02 0.08 -0.04 2.99 3.04 1ckrA12 GLU 510 H -0.00 0.20 -0.10 -0.55 8.60 8.15 1ckrA12 GLU 510 HA -0.00 0.10 0.51 -0.75 4.29 4.14 1ckrA12 GLU 510 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 1ckrA12 GLU 510 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 1ckrA12 GLU 510 HG2 -0.00 0.20 0.19 -0.04 2.34 2.69 1ckrA12 GLU 510 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1ckrA12 ASP 511 H -0.00 0.40 0.02 -0.55 8.40 8.27 1ckrA12 ASP 511 HA -0.01 0.12 0.48 -0.75 4.63 4.47 1ckrA12 ASP 511 HB2 -0.01 0.00 0.11 -0.04 2.71 2.78 1ckrA12 ASP 511 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 1ckrA12 ILE 512 H -0.00 0.40 -0.26 -0.55 8.25 7.84 1ckrA12 ILE 512 HA 0.00 -0.08 0.47 -0.75 4.18 3.82 1ckrA12 ILE 512 HB 0.00 0.22 0.01 -0.04 1.89 2.08 1ckrA12 ILE 512 HG12 0.01 -0.08 -0.33 -0.04 1.49 1.05 1ckrA12 ILE 512 HG13 0.01 -0.08 -0.13 -0.04 1.21 0.97 1ckrA12 ILE 512 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1ckrA12 ILE 512 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1ckrA12 GLU 513 H -0.00 0.31 -0.21 -0.55 8.60 8.16 1ckrA12 GLU 513 HA 0.00 0.03 0.27 -0.75 4.29 3.83 1ckrA12 GLU 513 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1ckrA12 GLU 513 HB3 -0.00 0.08 0.13 -0.04 1.99 2.15 1ckrA12 GLU 513 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1ckrA12 GLU 513 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 1ckrA12 ARG 514 H -0.01 0.34 -0.24 -0.55 8.46 8.00 1ckrA12 ARG 514 HA -0.01 0.08 0.51 -0.75 4.34 4.16 1ckrA12 ARG 514 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1ckrA12 ARG 514 HB3 -0.01 0.07 0.12 -0.04 1.80 1.95 1ckrA12 ARG 514 HG2 -0.01 0.07 0.17 -0.04 1.67 1.87 1ckrA12 ARG 514 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.52 1ckrA12 ARG 514 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1ckrA12 ARG 514 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1ckrA12 MET 515 H -0.01 0.46 -0.09 -0.55 8.47 8.29 1ckrA12 MET 515 HA -0.02 0.13 0.57 -0.75 4.52 4.45 1ckrA12 MET 515 HB2 -0.00 0.03 0.19 -0.04 2.15 2.33 1ckrA12 MET 515 HB3 -0.00 -0.25 0.05 -0.04 2.03 1.79 1ckrA12 MET 515 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 1ckrA12 MET 515 HG3 -0.02 0.14 0.10 -0.04 2.56 2.74 1ckrA12 MET 515 HE3 -0.01 0.02 0.04 -0.04 2.10 2.11 1ckrA12 VAL 516 H 0.00 0.58 0.13 -0.55 8.24 8.40 1ckrA12 VAL 516 HA 0.02 -0.18 0.54 -0.75 4.13 3.75 1ckrA12 VAL 516 HB 0.02 -0.12 0.13 -0.04 2.12 2.10 1ckrA12 VAL 516 HG13 0.01 0.05 0.09 -0.04 0.97 1.09 1ckrA12 VAL 516 HG23 0.02 -0.06 0.14 -0.04 0.95 1.02 1ckrA12 GLN 517 H -0.00 0.28 -1.04 -0.55 8.47 7.17 1ckrA12 GLN 517 HA 0.01 0.04 0.22 -0.75 4.36 3.88 1ckrA12 GLN 517 HB2 -0.00 0.26 0.03 -0.04 2.15 2.41 1ckrA12 GLN 517 HB3 0.00 -0.01 0.18 -0.04 2.02 2.15 1ckrA12 GLN 517 HG2 0.01 0.00 0.18 -0.04 2.40 2.55 1ckrA12 GLN 517 HG3 0.01 0.01 -0.17 -0.04 2.39 2.19 1ckrA12 GLN 517 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1ckrA12 GLN 517 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1ckrA12 GLU 518 H 0.01 -0.01 -0.23 -0.55 8.60 7.83 1ckrA12 GLU 518 HA -0.02 0.06 0.46 -0.75 4.29 4.04 1ckrA12 GLU 518 HB2 -0.18 -0.06 0.07 -0.04 2.09 1.89 1ckrA12 GLU 518 HB3 -0.12 0.10 0.14 -0.04 1.99 2.08 1ckrA12 GLU 518 HG2 -0.04 0.16 -0.07 -0.04 2.34 2.35 1ckrA12 GLU 518 HG3 -0.04 -0.06 0.23 -0.04 2.34 2.43 1ckrA12 ALA 519 H 0.00 0.74 0.23 -0.55 8.40 8.82 1ckrA12 ALA 519 HA 0.06 0.01 0.01 -0.75 4.34 3.66 1ckrA12 ALA 519 HB3 0.03 0.02 -0.16 -0.04 1.41 1.26 1ckrA12 GLU 520 H 0.04 0.09 0.03 -0.55 8.60 8.21 1ckrA12 GLU 520 HA 0.04 0.03 0.18 -0.75 4.29 3.78 1ckrA12 GLU 520 HB2 0.02 0.15 0.05 -0.04 2.09 2.27 1ckrA12 GLU 520 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1ckrA12 GLU 520 HG2 0.02 -0.05 0.04 -0.04 2.34 2.30 1ckrA12 GLU 520 HG3 0.02 -0.01 0.08 -0.04 2.34 2.39 1ckrA12 LYS 521 H 0.04 0.05 -0.28 -0.55 8.42 7.68 1ckrA12 LYS 521 HA 0.03 0.09 0.40 -0.75 4.32 4.09 1ckrA12 LYS 521 HB2 0.07 0.01 0.02 -0.04 1.87 1.93 1ckrA12 LYS 521 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 1ckrA12 LYS 521 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 1ckrA12 LYS 521 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.35 1ckrA12 LYS 521 HD2 0.04 0.01 -0.11 -0.04 1.69 1.58 1ckrA12 LYS 521 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 1ckrA12 LYS 521 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1ckrA12 LYS 521 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1ckrA12 TYR 522 H 0.17 0.38 0.07 -0.55 8.29 8.36 1ckrA12 TYR 522 HA 0.00 0.05 0.32 -0.75 4.56 4.18 1ckrA12 TYR 522 HB2 0.00 0.02 0.19 -0.04 3.06 3.23 1ckrA12 TYR 522 HB3 0.01 0.12 0.04 -0.04 2.98 3.11 1ckrA12 TYR 522 HD2 0.01 -0.04 -0.09 -0.04 7.15 6.98 1ckrA12 TYR 522 HE2 0.01 -0.00 0.02 -0.04 6.85 6.83 1ckrA12 LYS 523 H 0.11 0.40 -0.62 -0.55 8.42 7.75 1ckrA12 LYS 523 HA 0.06 0.09 0.53 -0.75 4.32 4.25 1ckrA12 LYS 523 HB2 0.12 -0.05 -0.14 -0.04 1.87 1.76 1ckrA12 LYS 523 HB3 0.07 0.15 -0.02 -0.04 1.79 1.95 1ckrA12 LYS 523 HG2 0.04 -0.05 -0.23 -0.04 1.46 1.18 1ckrA12 LYS 523 HG3 0.07 0.02 -0.54 -0.04 1.46 0.97 1ckrA12 LYS 523 HD2 0.06 0.09 -0.13 -0.04 1.69 1.67 1ckrA12 LYS 523 HD3 0.06 -0.18 -0.30 -0.04 1.68 1.22 1ckrA12 LYS 523 HE2 0.03 -0.09 -0.14 -0.04 2.99 2.76 1ckrA12 LYS 523 HE3 0.03 0.15 -0.02 -0.04 2.99 3.11 1ckrA12 ALA 524 H 0.02 0.57 0.18 -0.55 8.40 8.62 1ckrA12 ALA 524 HA -0.02 -0.14 0.79 -0.75 4.34 4.22 1ckrA12 ALA 524 HB3 -0.01 0.08 0.23 -0.04 1.41 1.67 1ckrA12 GLU 525 H -0.03 0.09 -0.55 -0.55 8.60 7.56 1ckrA12 GLU 525 HA -0.06 0.12 0.55 -0.75 4.29 4.15 1ckrA12 GLU 525 HB2 -0.04 0.06 0.01 -0.04 2.09 2.08 1ckrA12 GLU 525 HB3 -0.11 -0.07 -0.00 -0.04 1.99 1.77 1ckrA12 GLU 525 HG2 -0.11 -0.04 -0.06 -0.04 2.34 2.09 1ckrA12 GLU 525 HG3 -0.14 0.03 -0.02 -0.04 2.34 2.18 1ckrA12 ASP 526 H -0.09 -0.04 -0.28 -0.55 8.40 7.44 1ckrA12 ASP 526 HA -0.12 0.07 0.56 -0.75 4.63 4.38 1ckrA12 ASP 526 HB2 -0.07 0.11 0.33 -0.04 2.71 3.04 1ckrA12 ASP 526 HB3 -0.01 -0.08 0.29 -0.04 2.70 2.85 1ckrA12 GLU 527 H -0.05 -0.03 -0.88 -0.55 8.60 7.09 1ckrA12 GLU 527 HA -0.04 0.25 0.18 -0.75 4.29 3.93 1ckrA12 GLU 527 HB2 -0.04 0.16 0.12 -0.04 2.09 2.29 1ckrA12 GLU 527 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 1ckrA12 GLU 527 HG2 -0.05 -0.00 -0.07 -0.04 2.34 2.18 1ckrA12 GLU 527 HG3 -0.06 0.15 -0.50 -0.04 2.34 1.89 1ckrA12 LYS 528 H -0.03 0.08 0.09 -0.55 8.42 8.01 1ckrA12 LYS 528 HA -0.03 -0.07 0.33 -0.75 4.32 3.80 1ckrA12 LYS 528 HB2 -0.05 0.25 0.28 -0.04 1.87 2.31 1ckrA12 LYS 528 HB3 -0.06 -0.07 0.19 -0.04 1.79 1.81 1ckrA12 LYS 528 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 1ckrA12 LYS 528 HG3 -0.04 -0.02 0.10 -0.04 1.46 1.45 1ckrA12 LYS 528 HD2 -0.03 0.02 -0.34 -0.04 1.69 1.30 1ckrA12 LYS 528 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 1ckrA12 LYS 528 HE2 -0.03 -0.13 0.22 -0.04 2.99 3.01 1ckrA12 LYS 528 HE3 -0.03 0.16 0.08 -0.04 2.99 3.16 1ckrA12 GLN 529 H -0.01 0.13 -0.12 -0.55 8.47 7.92 1ckrA12 GLN 529 HA -0.01 0.16 0.07 -0.75 4.36 3.83 1ckrA12 GLN 529 HB2 0.04 0.05 0.12 -0.04 2.15 2.31 1ckrA12 GLN 529 HB3 0.02 0.14 0.08 -0.04 2.02 2.21 1ckrA12 GLN 529 HG2 0.05 0.14 0.11 -0.04 2.40 2.65 1ckrA12 GLN 529 HG3 0.05 -0.00 -0.03 -0.04 2.39 2.36 1ckrA12 GLN 529 HE21 0.03 0.21 -0.17 -0.04 6.97 7.00 1ckrA12 GLN 529 HE22 0.00 -0.05 -0.09 -0.04 7.69 7.51 1ckrA12 ARG 530 H 0.03 0.02 -0.03 -0.55 8.46 7.92 1ckrA12 ARG 530 HA 0.03 0.27 0.49 -0.75 4.34 4.37 1ckrA12 ARG 530 HB2 0.06 0.18 -0.09 -0.04 1.90 2.01 1ckrA12 ARG 530 HB3 0.06 -0.01 -0.02 -0.04 1.80 1.78 1ckrA12 ARG 530 HG2 0.05 -0.14 -0.12 -0.04 1.67 1.41 1ckrA12 ARG 530 HG3 0.05 -0.11 -0.26 -0.04 1.67 1.31 1ckrA12 ARG 530 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.11 1ckrA12 ARG 530 HD3 0.03 0.14 -0.07 -0.04 3.22 3.28 1ckrA12 ASP 531 H -0.01 0.23 -0.80 -0.55 8.40 7.27 1ckrA12 ASP 531 HA -0.10 0.01 0.44 -0.75 4.63 4.23 1ckrA12 ASP 531 HB2 -0.08 -0.21 -0.01 -0.04 2.71 2.37 1ckrA12 ASP 531 HB3 -0.08 0.23 0.14 -0.04 2.70 2.96 1ckrA12 LYS 532 H -0.04 0.37 -0.05 -0.55 8.42 8.14 1ckrA12 LYS 532 HA -0.02 0.09 0.56 -0.75 4.32 4.19 1ckrA12 LYS 532 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 1ckrA12 LYS 532 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.71 1ckrA12 LYS 532 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1ckrA12 LYS 532 HG3 -0.03 0.02 0.12 -0.04 1.46 1.52 1ckrA12 LYS 532 HD2 -0.01 0.06 0.18 -0.04 1.69 1.87 1ckrA12 LYS 532 HD3 -0.01 -0.10 0.10 -0.04 1.68 1.63 1ckrA12 LYS 532 HE2 -0.02 -0.14 0.07 -0.04 2.99 2.86 1ckrA12 LYS 532 HE3 -0.02 0.26 -0.06 -0.04 2.99 3.12 1ckrA12 VAL 533 H 0.02 0.67 0.12 -0.55 8.24 8.50 1ckrA12 VAL 533 HA 0.03 0.16 0.67 -0.75 4.13 4.23 1ckrA12 VAL 533 HB 0.04 0.15 -0.63 -0.04 2.12 1.64 1ckrA12 VAL 533 HG13 0.09 0.06 -0.00 -0.04 0.97 1.07 1ckrA12 VAL 533 HG23 0.05 -0.04 0.02 -0.04 0.95 0.94 1ckrA12 SER 534 H 0.09 0.16 0.07 -0.55 8.46 8.23 1ckrA12 SER 534 HA 0.13 0.08 0.35 -0.75 4.49 4.29 1ckrA12 SER 534 HB2 0.16 -0.01 0.11 -0.04 3.95 4.16 1ckrA12 SER 534 HB3 0.21 0.00 0.01 -0.04 3.93 4.11 1ckrA12 SER 535 H 0.17 0.07 -0.28 -0.55 8.46 7.87 1ckrA12 SER 535 HA -0.02 0.15 0.43 -0.75 4.49 4.29 1ckrA12 SER 535 HB2 -0.46 0.08 0.00 -0.04 3.95 3.53 1ckrA12 SER 535 HB3 -0.06 -0.16 0.09 -0.04 3.93 3.76 1ckrA12 LYS 536 H 0.01 0.24 -0.09 -0.55 8.42 8.03 1ckrA12 LYS 536 HA -0.00 0.07 0.30 -0.75 4.32 3.94 1ckrA12 LYS 536 HB2 -0.01 0.01 -0.22 -0.04 1.87 1.60 1ckrA12 LYS 536 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 1ckrA12 LYS 536 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1ckrA12 LYS 536 HG3 -0.01 0.09 0.05 -0.04 1.46 1.54 1ckrA12 LYS 536 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.59 1ckrA12 LYS 536 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 1ckrA12 LYS 536 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 1ckrA12 LYS 536 HE3 -0.02 -0.08 0.08 -0.04 2.99 2.93 1ckrA12 ASN 537 H 0.01 0.18 0.11 -0.55 8.53 8.29 1ckrA12 ASN 537 HA -0.03 0.47 0.89 -0.75 4.76 5.34 1ckrA12 ASN 537 HB2 -0.11 -0.09 0.31 -0.04 2.88 2.95 1ckrA12 ASN 537 HB3 -0.45 -0.01 0.21 -0.04 2.79 2.50 1ckrA12 ASN 537 HD21 -0.31 0.13 0.09 -0.04 7.03 6.90 1ckrA12 ASN 537 HD22 -0.19 -0.06 -0.05 -0.04 7.74 7.40 1ckrA12 SER 538 H 0.14 0.16 -0.33 -0.55 8.46 7.87 1ckrA12 SER 538 HA 0.23 0.35 0.89 -0.75 4.49 5.21 1ckrA12 SER 538 HB2 0.15 -0.23 -0.06 -0.04 3.95 3.77 1ckrA12 SER 538 HB3 0.13 0.12 -0.65 -0.04 3.93 3.49 1ckrA12 LEU 539 H 0.07 0.32 0.10 -0.55 8.37 8.31 1ckrA12 LEU 539 HA -0.03 0.10 0.80 -0.75 4.35 4.47 1ckrA12 LEU 539 HB2 -0.19 -0.13 0.20 -0.04 1.64 1.48 1ckrA12 LEU 539 HB3 -0.13 0.12 -0.24 -0.04 1.64 1.35 1ckrA12 LEU 539 HG -0.89 0.06 -0.05 -0.04 1.64 0.72 1ckrA12 LEU 539 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 1ckrA12 LEU 539 HD23 -0.32 0.01 0.01 -0.04 0.89 0.54 1ckrA12 GLU 540 H -0.05 0.14 -0.06 -0.55 8.60 8.08 1ckrA12 GLU 540 HA -0.09 0.19 0.58 -0.75 4.29 4.21 1ckrA12 GLU 540 HB2 -0.04 0.06 0.02 -0.04 2.09 2.09 1ckrA12 GLU 540 HB3 -0.04 0.16 -0.07 -0.04 1.99 2.00 1ckrA12 GLU 540 HG2 0.02 -0.04 -0.29 -0.04 2.34 1.99 1ckrA12 GLU 540 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33