============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 -28.767 28.653 1.310 -99.200 -91.000 HIS 23 0.900 -31.417 45.028 9.367 -99.200 -91.000 PHE 30 1.000 -22.724 46.421 12.945 -99.200 -91.000 PHE 60 1.000 -17.463 37.053 15.046 -99.200 -91.000 TYR 67 0.840 -26.098 32.167 12.746 -99.200 -91.000 PHE 75 1.000 -38.635 36.128 11.533 -99.200 -91.000 PHE 76 1.000 -34.326 30.318 14.197 -99.200 -91.000 HIS 85 0.900 -25.457 25.639 0.710 -99.200 -91.000 HIS 136 0.900 -23.816 26.956 18.508 -99.200 -91.000 PHE 137 1.000 -21.917 34.597 15.092 -99.200 -91.000 TYR 138 0.840 -18.098 28.118 19.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3krmB1 GLN 405 HA 0.00 -0.13 -0.10 -0.75 4.36 3.37 3krmB1 GLN 405 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.12 3krmB1 GLN 405 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 3krmB1 GLN 405 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 3krmB1 GLN 405 HG3 0.00 0.02 -0.10 -0.04 2.39 2.27 3krmB1 GLN 405 HE21 -0.00 0.02 -0.16 -0.04 6.97 6.78 3krmB1 GLN 405 HE22 0.00 -0.00 -0.13 -0.04 7.69 7.51 3krmB1 GLU 406 H 0.01 0.38 0.12 -0.55 8.60 8.56 3krmB1 GLU 406 HA 0.01 0.12 0.55 -0.75 4.29 4.22 3krmB1 GLU 406 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 3krmB1 GLU 406 HB3 0.01 -0.02 0.09 -0.04 1.99 2.04 3krmB1 GLU 406 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 3krmB1 GLU 406 HG3 0.00 -0.02 0.13 -0.04 2.34 2.41 3krmB1 MET 407 H 0.01 0.19 0.26 -0.55 8.47 8.38 3krmB1 MET 407 HA 0.00 0.38 0.90 -0.75 4.52 5.05 3krmB1 MET 407 HB2 0.00 0.03 0.00 -0.04 2.15 2.15 3krmB1 MET 407 HB3 0.01 -0.07 0.10 -0.04 2.03 2.03 3krmB1 MET 407 HG2 -0.01 0.09 0.01 -0.04 2.63 2.68 3krmB1 MET 407 HG3 -0.00 -0.04 -0.07 -0.04 2.56 2.41 3krmB1 MET 407 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 3krmB1 VAL 408 H -0.00 0.57 0.35 -0.55 8.24 8.60 3krmB1 VAL 408 HA 0.02 0.21 1.03 -0.75 4.13 4.64 3krmB1 VAL 408 HB 0.01 0.01 0.02 -0.04 2.12 2.12 3krmB1 VAL 408 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 3krmB1 VAL 408 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.66 3krmB1 GLN 409 H 0.00 0.69 0.39 -0.55 8.47 9.01 3krmB1 GLN 409 HA -0.19 0.36 1.19 -0.75 4.36 4.97 3krmB1 GLN 409 HB2 -0.10 -0.11 0.19 -0.04 2.15 2.09 3krmB1 GLN 409 HB3 -0.47 -0.01 -0.03 -0.04 2.02 1.47 3krmB1 GLN 409 HG2 -0.08 0.01 -0.10 -0.04 2.40 2.20 3krmB1 GLN 409 HG3 -0.03 -0.05 -0.29 -0.04 2.39 1.98 3krmB1 GLN 409 HE21 0.24 -0.02 -0.10 -0.04 6.97 7.05 3krmB1 GLN 409 HE22 0.13 0.01 -0.08 -0.04 7.69 7.70 3krmB1 VAL 410 H -0.30 0.81 0.35 -0.55 8.24 8.55 3krmB1 VAL 410 HA -0.16 0.25 1.12 -0.75 4.13 4.58 3krmB1 VAL 410 HB -0.13 -0.04 0.11 -0.04 2.12 2.02 3krmB1 VAL 410 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 3krmB1 VAL 410 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.71 3krmB1 PHE 411 H 0.03 0.60 0.28 -0.55 8.34 8.70 3krmB1 PHE 411 HA -0.08 0.24 0.89 -0.75 4.62 4.92 3krmB1 PHE 411 HB2 -0.08 -0.04 0.16 -0.04 3.15 3.14 3krmB1 PHE 411 HB3 -0.07 -0.03 -0.02 -0.04 3.06 2.89 3krmB1 PHE 411 HD2 -0.17 0.07 -0.28 -0.04 7.28 6.86 3krmB1 PHE 411 HE2 -0.75 -0.01 -0.16 -0.04 7.38 6.42 3krmB1 PHE 411 HZ -0.26 0.00 -0.12 -0.04 7.32 6.89 3krmB1 ILE 412 H -0.01 0.64 0.38 -0.55 8.25 8.71 3krmB1 ILE 412 HA -0.03 0.22 0.94 -0.75 4.18 4.56 3krmB1 ILE 412 HB -0.12 0.05 -0.00 -0.04 1.89 1.78 3krmB1 ILE 412 HG12 -0.07 0.15 0.04 -0.04 1.49 1.56 3krmB1 ILE 412 HG13 -0.07 -0.07 -0.29 -0.04 1.21 0.73 3krmB1 ILE 412 HG23 -0.10 0.01 -0.21 -0.04 0.93 0.59 3krmB1 ILE 412 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.54 3krmB1 PRO 413 HA -0.04 0.11 0.53 -0.51 4.44 4.53 3krmB1 PRO 413 HB2 -0.32 -0.06 0.04 -0.04 2.28 1.90 3krmB1 PRO 413 HB3 -0.10 0.08 0.10 -0.04 2.02 2.05 3krmB1 PRO 413 HG2 -0.07 0.09 0.06 -0.04 2.03 2.06 3krmB1 PRO 413 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 3krmB1 PRO 413 HD2 -0.10 0.10 0.18 -0.04 3.68 3.81 3krmB1 PRO 413 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 3krmB1 ALA 414 H -0.04 0.64 0.39 -0.55 8.40 8.85 3krmB1 ALA 414 HA -0.04 0.01 0.18 -0.75 4.34 3.73 3krmB1 ALA 414 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 3krmB1 GLN 415 H -0.05 0.13 -0.23 -0.55 8.47 7.78 3krmB1 GLN 415 HA 0.01 0.08 0.38 -0.75 4.36 4.08 3krmB1 GLN 415 HB2 0.16 0.03 0.12 -0.04 2.15 2.42 3krmB1 GLN 415 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3krmB1 GLN 415 HG2 -0.07 0.01 -0.19 -0.04 2.40 2.11 3krmB1 GLN 415 HG3 0.35 0.08 -0.04 -0.04 2.39 2.74 3krmB1 GLN 415 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 3krmB1 GLN 415 HE22 0.13 0.07 0.02 -0.04 7.69 7.87 3krmB1 ALA 416 H -0.21 0.50 -0.70 -0.55 8.40 7.43 3krmB1 ALA 416 HA -0.27 0.14 0.67 -0.75 4.34 4.13 3krmB1 ALA 416 HB3 -0.79 0.05 -0.02 -0.04 1.41 0.61 3krmB1 VAL 417 H -0.08 0.44 -0.19 -0.55 8.24 7.86 3krmB1 VAL 417 HA -0.05 0.08 0.29 -0.75 4.13 3.69 3krmB1 VAL 417 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 3krmB1 VAL 417 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 3krmB1 VAL 417 HG23 -0.04 0.10 0.05 -0.04 0.95 1.02 3krmB1 GLY 418 H -0.01 0.20 -0.21 -0.55 8.43 7.86 3krmB1 GLY 418 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 3krmB1 GLY 418 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 3krmB1 ALA 419 H 0.02 0.15 -0.28 -0.55 8.40 7.75 3krmB1 ALA 419 HA -0.05 -0.03 0.25 -0.75 4.34 3.75 3krmB1 ALA 419 HB3 0.06 0.05 0.05 -0.04 1.41 1.52 3krmB1 ILE 420 H -0.05 0.38 -0.46 -0.55 8.25 7.57 3krmB1 ILE 420 HA -0.05 0.06 0.25 -0.75 4.18 3.69 3krmB1 ILE 420 HB -0.01 0.03 -0.00 -0.04 1.89 1.87 3krmB1 ILE 420 HG12 -0.08 0.22 -0.01 -0.04 1.49 1.59 3krmB1 ILE 420 HG13 -0.07 -0.08 -0.13 -0.04 1.21 0.89 3krmB1 ILE 420 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 3krmB1 ILE 420 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.72 3krmB1 ILE 421 H 0.02 0.48 -0.12 -0.55 8.25 8.08 3krmB1 ILE 421 HA 0.08 0.09 0.71 -0.75 4.18 4.31 3krmB1 ILE 421 HB 0.02 0.02 0.21 -0.04 1.89 2.09 3krmB1 ILE 421 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 3krmB1 ILE 421 HG13 0.01 0.10 -0.03 -0.04 1.21 1.25 3krmB1 ILE 421 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 3krmB1 ILE 421 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.74 3krmB1 GLY 422 H 0.02 0.53 0.13 -0.55 8.43 8.56 3krmB1 GLY 422 HA2 0.01 0.16 0.29 -0.51 4.01 3.96 3krmB1 GLY 422 HA3 0.08 -0.17 0.76 -0.51 4.01 4.17 3krmB1 LYS 423 H 0.02 0.22 0.13 -0.55 8.42 8.22 3krmB1 LYS 423 HA 0.01 0.09 0.59 -0.75 4.32 4.26 3krmB1 LYS 423 HB2 0.01 -0.00 0.23 -0.04 1.87 2.06 3krmB1 LYS 423 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 3krmB1 LYS 423 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 3krmB1 LYS 423 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 3krmB1 LYS 423 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3krmB1 LYS 423 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3krmB1 LYS 423 HE2 0.00 -0.03 0.06 -0.04 2.99 2.99 3krmB1 LYS 423 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 3krmB1 LYS 424 H 0.01 0.28 0.29 -0.55 8.42 8.46 3krmB1 LYS 424 HA 0.01 0.05 0.31 -0.75 4.32 3.94 3krmB1 LYS 424 HB2 0.01 0.16 0.41 -0.04 1.87 2.41 3krmB1 LYS 424 HB3 0.01 -0.00 0.19 -0.04 1.79 1.94 3krmB1 LYS 424 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.33 3krmB1 LYS 424 HG3 0.01 -0.22 -0.79 -0.04 1.46 0.42 3krmB1 LYS 424 HD2 0.01 0.08 0.00 -0.04 1.69 1.74 3krmB1 LYS 424 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3krmB1 LYS 424 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3krmB1 LYS 424 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3krmB1 GLY 425 H 0.02 0.33 -0.25 -0.55 8.43 7.99 3krmB1 GLY 425 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 3krmB1 GLY 425 HA3 0.01 0.16 0.59 -0.51 4.01 4.27 3krmB1 GLN 426 H 0.03 0.08 -0.62 -0.55 8.47 7.41 3krmB1 GLN 426 HA 0.02 0.08 0.27 -0.75 4.36 3.98 3krmB1 GLN 426 HB2 0.04 -0.15 0.07 -0.04 2.15 2.07 3krmB1 GLN 426 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 3krmB1 GLN 426 HG2 0.01 -0.03 0.00 -0.04 2.40 2.35 3krmB1 GLN 426 HG3 0.02 0.08 -0.04 -0.04 2.39 2.41 3krmB1 GLN 426 HE21 0.01 -0.03 0.06 -0.04 6.97 6.97 3krmB1 GLN 426 HE22 0.02 -0.07 0.04 -0.04 7.69 7.65 3krmB1 HIS 427 H 0.12 0.05 0.12 -0.55 8.41 8.16 3krmB1 HIS 427 HA -0.02 -0.02 0.23 -0.75 4.63 4.08 3krmB1 HIS 427 HB2 -0.01 -0.17 -0.04 -0.04 3.26 3.01 3krmB1 HIS 427 HB3 -0.01 0.13 -0.85 -0.04 3.20 2.43 3krmB1 HIS 427 HD2 -0.04 -0.08 -0.00 -0.04 6.97 6.81 3krmB1 HIS 427 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 3krmB1 ILE 428 H 0.04 0.19 -0.47 -0.55 8.25 7.47 3krmB1 ILE 428 HA -0.04 0.22 0.85 -0.75 4.18 4.45 3krmB1 ILE 428 HB 0.04 0.01 0.18 -0.04 1.89 2.08 3krmB1 ILE 428 HG12 0.00 0.01 0.03 -0.04 1.49 1.50 3krmB1 ILE 428 HG13 0.00 -0.03 0.14 -0.04 1.21 1.28 3krmB1 ILE 428 HG23 0.01 0.05 0.03 -0.04 0.93 0.98 3krmB1 ILE 428 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 3krmB1 LYS 429 H -0.00 0.51 0.18 -0.55 8.42 8.55 3krmB1 LYS 429 HA -0.00 0.06 0.65 -0.75 4.32 4.28 3krmB1 LYS 429 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 3krmB1 LYS 429 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 3krmB1 LYS 429 HG2 0.00 -0.04 0.09 -0.04 1.46 1.48 3krmB1 LYS 429 HG3 0.00 0.10 0.18 -0.04 1.46 1.70 3krmB1 LYS 429 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3krmB1 LYS 429 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3krmB1 LYS 429 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 3krmB1 LYS 429 HE3 0.01 0.03 0.06 -0.04 2.99 3.04 3krmB1 GLN 430 H -0.04 0.37 -0.30 -0.55 8.47 7.96 3krmB1 GLN 430 HA -0.01 0.07 0.55 -0.75 4.36 4.21 3krmB1 GLN 430 HB2 -0.03 0.05 0.07 -0.04 2.15 2.20 3krmB1 GLN 430 HB3 -0.11 0.08 0.01 -0.04 2.02 1.95 3krmB1 GLN 430 HG2 -0.10 -0.02 -0.01 -0.04 2.40 2.23 3krmB1 GLN 430 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.34 3krmB1 GLN 430 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 3krmB1 GLN 430 HE22 -0.16 -0.01 -0.02 -0.04 7.69 7.46 3krmB1 LEU 431 H -0.08 0.27 -0.42 -0.55 8.37 7.59 3krmB1 LEU 431 HA 0.06 0.08 0.90 -0.75 4.35 4.64 3krmB1 LEU 431 HB2 -0.33 0.20 0.15 -0.04 1.64 1.62 3krmB1 LEU 431 HB3 -0.09 0.09 0.16 -0.04 1.64 1.76 3krmB1 LEU 431 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 3krmB1 LEU 431 HD13 0.18 -0.04 0.08 -0.04 0.93 1.11 3krmB1 LEU 431 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 3krmB1 SER 432 H -0.01 0.34 -0.06 -0.55 8.46 8.19 3krmB1 SER 432 HA 0.01 0.13 0.80 -0.75 4.49 4.68 3krmB1 SER 432 HB2 0.00 0.10 0.24 -0.04 3.95 4.25 3krmB1 SER 432 HB3 -0.00 -0.06 0.21 -0.04 3.93 4.04 3krmB1 ARG 433 H 0.02 0.15 -0.30 -0.55 8.46 7.77 3krmB1 ARG 433 HA 0.02 0.08 0.56 -0.75 4.34 4.25 3krmB1 ARG 433 HB2 0.02 0.12 0.18 -0.04 1.90 2.17 3krmB1 ARG 433 HB3 0.04 -0.02 0.19 -0.04 1.80 1.96 3krmB1 ARG 433 HG2 0.06 0.02 -0.22 -0.04 1.67 1.48 3krmB1 ARG 433 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 3krmB1 ARG 433 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3krmB1 ARG 433 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3krmB1 PHE 434 H 0.16 0.24 -0.29 -0.55 8.34 7.89 3krmB1 PHE 434 HA -0.01 0.04 0.34 -0.75 4.62 4.24 3krmB1 PHE 434 HB2 -0.04 0.14 0.20 -0.04 3.15 3.41 3krmB1 PHE 434 HB3 -0.05 -0.05 0.24 -0.04 3.06 3.15 3krmB1 PHE 434 HD2 -0.02 0.00 -0.00 -0.04 7.28 7.21 3krmB1 PHE 434 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 3krmB1 PHE 434 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 3krmB1 ALA 435 H 0.04 0.31 -0.18 -0.55 8.40 8.02 3krmB1 ALA 435 HA -0.32 0.04 0.38 -0.75 4.34 3.68 3krmB1 ALA 435 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 3krmB1 SER 436 H -0.03 0.10 -0.91 -0.55 8.46 7.07 3krmB1 SER 436 HA -0.01 0.19 0.28 -0.75 4.49 4.19 3krmB1 SER 436 HB2 -0.04 0.14 0.12 -0.04 3.95 4.12 3krmB1 SER 436 HB3 -0.02 -0.10 0.27 -0.04 3.93 4.04 3krmB1 ALA 437 H -0.00 0.33 0.10 -0.55 8.40 8.28 3krmB1 ALA 437 HA -0.00 0.20 0.90 -0.75 4.34 4.68 3krmB1 ALA 437 HB3 -0.00 0.00 -0.21 -0.04 1.41 1.16 3krmB1 SER 438 H -0.00 0.46 0.30 -0.55 8.46 8.67 3krmB1 SER 438 HA -0.00 0.06 0.77 -0.75 4.49 4.57 3krmB1 SER 438 HB2 -0.00 -0.06 0.23 -0.04 3.95 4.08 3krmB1 SER 438 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 3krmB1 ILE 439 H -0.00 0.17 0.05 -0.55 8.25 7.92 3krmB1 ILE 439 HA -0.01 0.34 0.99 -0.75 4.18 4.74 3krmB1 ILE 439 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 3krmB1 ILE 439 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 3krmB1 ILE 439 HG13 -0.00 -0.04 -0.81 -0.04 1.21 0.32 3krmB1 ILE 439 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3krmB1 ILE 439 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 3krmB1 LYS 440 H -0.02 0.45 0.18 -0.55 8.42 8.47 3krmB1 LYS 440 HA -0.01 0.12 0.82 -0.75 4.32 4.49 3krmB1 LYS 440 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.82 3krmB1 LYS 440 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3krmB1 LYS 440 HG2 -0.01 -0.08 -0.12 -0.04 1.46 1.21 3krmB1 LYS 440 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.37 3krmB1 LYS 440 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3krmB1 LYS 440 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 3krmB1 LYS 440 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3krmB1 LYS 440 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3krmB1 ILE 441 H -0.01 0.18 0.14 -0.55 8.25 8.00 3krmB1 ILE 441 HA -0.04 0.19 1.15 -0.75 4.18 4.72 3krmB1 ILE 441 HB -0.01 -0.04 0.12 -0.04 1.89 1.91 3krmB1 ILE 441 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.35 3krmB1 ILE 441 HG13 -0.02 -0.01 -0.21 -0.04 1.21 0.94 3krmB1 ILE 441 HG23 -0.03 0.03 -0.22 -0.04 0.93 0.67 3krmB1 ILE 441 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 3krmB1 ALA 442 H -0.05 0.43 0.19 -0.55 8.40 8.43 3krmB1 ALA 442 HA -0.01 0.05 0.40 -0.75 4.34 4.02 3krmB1 ALA 442 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 3krmB1 PRO 443 HA -0.00 0.11 0.44 -0.51 4.44 4.49 3krmB1 PRO 443 HB2 0.00 0.10 -0.01 -0.04 2.28 2.33 3krmB1 PRO 443 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 3krmB1 PRO 443 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 3krmB1 PRO 443 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 3krmB1 PRO 443 HD2 0.01 0.07 0.14 -0.04 3.68 3.85 3krmB1 PRO 443 HD3 -0.00 0.07 0.23 -0.04 3.65 3.91 3krmB1 PRO 444 HA 0.02 -0.03 0.42 -0.51 4.44 4.33 3krmB1 PRO 444 HB2 0.01 0.08 -0.05 -0.04 2.28 2.27 3krmB1 PRO 444 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 3krmB1 PRO 444 HG2 0.00 0.11 0.13 -0.04 2.03 2.23 3krmB1 PRO 444 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 3krmB1 PRO 444 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 3krmB1 PRO 444 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 3krmB1 GLU 445 H 0.02 0.03 0.18 -0.55 8.60 8.29 3krmB1 GLU 445 HA 0.01 0.10 0.38 -0.75 4.29 4.03 3krmB1 GLU 445 HB2 0.02 -0.13 0.18 -0.04 2.09 2.12 3krmB1 GLU 445 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 3krmB1 GLU 445 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 3krmB1 GLU 445 HG3 0.03 -0.01 0.13 -0.04 2.34 2.46 3krmB1 THR 446 H 0.01 -0.06 0.02 -0.55 8.28 7.70 3krmB1 THR 446 HA 0.01 0.21 0.64 -0.75 4.39 4.49 3krmB1 THR 446 HB 0.00 0.09 0.17 -0.04 4.32 4.54 3krmB1 THR 446 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 3krmB1 PRO 447 HA 0.00 0.24 0.71 -0.51 4.44 4.88 3krmB1 PRO 447 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 3krmB1 PRO 447 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 3krmB1 PRO 447 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 3krmB1 PRO 447 HG3 0.00 0.08 0.01 -0.04 2.03 2.08 3krmB1 PRO 447 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 3krmB1 PRO 447 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 3krmB1 ASP 448 H 0.00 -0.03 -0.26 -0.55 8.40 7.56 3krmB1 ASP 448 HA 0.00 0.28 0.87 -0.75 4.63 5.02 3krmB1 ASP 448 HB2 0.00 -0.05 0.04 -0.04 2.71 2.65 3krmB1 ASP 448 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 3krmB1 SER 449 H 0.00 0.17 -0.18 -0.55 8.46 7.90 3krmB1 SER 449 HA 0.00 -0.03 0.18 -0.75 4.49 3.89 3krmB1 SER 449 HB2 0.02 0.32 0.03 -0.04 3.95 4.27 3krmB1 SER 449 HB3 0.01 -0.16 0.07 -0.04 3.93 3.81 3krmB1 LYS 450 H -0.00 0.05 0.18 -0.55 8.42 8.09 3krmB1 LYS 450 HA -0.00 0.13 0.65 -0.75 4.32 4.34 3krmB1 VAL 451 H 0.01 0.02 0.08 -0.55 8.24 7.80 3krmB1 VAL 451 HA 0.01 0.21 0.98 -0.75 4.13 4.58 3krmB1 VAL 451 HB 0.14 0.10 0.01 -0.04 2.12 2.33 3krmB1 VAL 451 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.67 3krmB1 VAL 451 HG23 0.04 -0.03 -0.09 -0.04 0.95 0.82 3krmB1 ARG 452 H 0.02 0.66 0.23 -0.55 8.46 8.82 3krmB1 ARG 452 HA 0.04 0.11 0.61 -0.75 4.34 4.34 3krmB1 ARG 452 HB2 -0.03 -0.00 -0.04 -0.04 1.90 1.79 3krmB1 ARG 452 HB3 -0.02 0.11 -0.01 -0.04 1.80 1.84 3krmB1 ARG 452 HG2 -0.00 -0.06 -0.44 -0.04 1.67 1.13 3krmB1 ARG 452 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.60 3krmB1 ARG 452 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 3krmB1 ARG 452 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.10 3krmB1 MET 453 H -0.02 0.24 0.05 -0.55 8.47 8.19 3krmB1 MET 453 HA -0.42 0.20 0.73 -0.75 4.52 4.28 3krmB1 MET 453 HB2 -0.04 -0.04 -0.10 -0.04 2.15 1.94 3krmB1 MET 453 HB3 -0.08 -0.00 0.09 -0.04 2.03 2.00 3krmB1 MET 453 HG2 -0.30 0.04 -0.42 -0.04 2.63 1.91 3krmB1 MET 453 HG3 -1.00 -0.02 -0.20 -0.04 2.56 1.31 3krmB1 MET 453 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.98 3krmB1 VAL 454 H -0.27 0.87 0.39 -0.55 8.24 8.68 3krmB1 VAL 454 HA -0.10 0.15 0.96 -0.75 4.13 4.38 3krmB1 VAL 454 HB -0.12 -0.04 0.18 -0.04 2.12 2.09 3krmB1 VAL 454 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 3krmB1 VAL 454 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 3krmB1 ILE 455 H -0.07 0.77 0.34 -0.55 8.25 8.75 3krmB1 ILE 455 HA -0.09 0.26 1.17 -0.75 4.18 4.76 3krmB1 ILE 455 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 3krmB1 ILE 455 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 3krmB1 ILE 455 HG13 -0.11 -0.07 -0.42 -0.04 1.21 0.57 3krmB1 ILE 455 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 3krmB1 ILE 455 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 3krmB1 ILE 456 H -0.04 0.66 0.37 -0.55 8.25 8.68 3krmB1 ILE 456 HA -0.01 0.35 1.00 -0.75 4.18 4.76 3krmB1 ILE 456 HB -0.00 -0.05 0.07 -0.04 1.89 1.86 3krmB1 ILE 456 HG12 -0.01 0.06 -0.23 -0.04 1.49 1.27 3krmB1 ILE 456 HG13 -0.04 -0.06 -0.39 -0.04 1.21 0.69 3krmB1 ILE 456 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 3krmB1 ILE 456 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 3krmB1 THR 457 H -0.00 0.62 0.33 -0.55 8.28 8.68 3krmB1 THR 457 HA 0.00 0.36 1.20 -0.75 4.39 5.20 3krmB1 THR 457 HB -0.00 -0.10 0.14 -0.04 4.32 4.32 3krmB1 THR 457 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 3krmB1 GLY 458 H 0.00 0.75 0.33 -0.55 8.43 8.97 3krmB1 GLY 458 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 3krmB1 GLY 458 HA3 0.00 0.13 0.54 -0.51 4.01 4.17 3krmB1 PRO 459 HA 0.00 0.20 0.65 -0.51 4.44 4.78 3krmB1 PRO 459 HB2 -0.00 -0.11 0.10 -0.04 2.28 2.23 3krmB1 PRO 459 HB3 -0.00 0.16 0.19 -0.04 2.02 2.33 3krmB1 PRO 459 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 3krmB1 PRO 459 HG3 -0.00 0.10 0.15 -0.04 2.03 2.24 3krmB1 PRO 459 HD2 -0.00 0.08 0.25 -0.04 3.68 3.96 3krmB1 PRO 459 HD3 -0.00 0.20 0.33 -0.04 3.65 4.14 3krmB1 PRO 460 HA 0.03 0.06 0.31 -0.51 4.44 4.33 3krmB1 PRO 460 HB2 -0.02 0.01 0.07 -0.04 2.28 2.31 3krmB1 PRO 460 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3krmB1 PRO 460 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 3krmB1 PRO 460 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 3krmB1 PRO 460 HD2 -0.01 0.12 0.24 -0.04 3.68 4.00 3krmB1 PRO 460 HD3 -0.00 0.23 0.29 -0.04 3.65 4.13 3krmB1 GLU 461 H -0.00 0.15 -0.14 -0.55 8.60 8.06 3krmB1 GLU 461 HA 0.02 0.05 0.47 -0.75 4.29 4.07 3krmB1 GLU 461 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 3krmB1 GLU 461 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3krmB1 GLU 461 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 3krmB1 GLU 461 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.29 3krmB1 ALA 462 H 0.02 0.24 -0.23 -0.55 8.40 7.88 3krmB1 ALA 462 HA -0.01 0.17 0.45 -0.75 4.34 4.20 3krmB1 ALA 462 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 3krmB1 GLN 463 H 0.05 0.48 -0.20 -0.55 8.47 8.25 3krmB1 GLN 463 HA 0.05 0.02 0.29 -0.75 4.36 3.97 3krmB1 GLN 463 HB2 0.07 0.06 0.03 -0.04 2.15 2.27 3krmB1 GLN 463 HB3 0.07 -0.04 -0.11 -0.04 2.02 1.89 3krmB1 GLN 463 HG2 0.03 0.15 -0.35 -0.04 2.40 2.19 3krmB1 GLN 463 HG3 0.03 -0.04 -0.17 -0.04 2.39 2.17 3krmB1 GLN 463 HE21 0.01 0.30 -0.26 -0.04 6.97 6.98 3krmB1 GLN 463 HE22 0.01 0.19 -0.15 -0.04 7.69 7.71 3krmB1 PHE 464 H 0.21 0.56 -0.31 -0.55 8.34 8.25 3krmB1 PHE 464 HA 0.13 -0.02 0.25 -0.75 4.62 4.22 3krmB1 PHE 464 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 3krmB1 PHE 464 HB3 0.03 0.14 0.15 -0.04 3.06 3.33 3krmB1 PHE 464 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.18 3krmB1 PHE 464 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 3krmB1 PHE 464 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.41 3krmB1 LYS 465 H 0.14 0.47 -0.12 -0.55 8.42 8.36 3krmB1 LYS 465 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 3krmB1 LYS 465 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 3krmB1 LYS 465 HB3 -0.32 -0.05 -0.01 -0.04 1.79 1.38 3krmB1 LYS 465 HG2 0.12 -0.11 0.07 -0.04 1.46 1.50 3krmB1 LYS 465 HG3 -0.03 0.22 0.10 -0.04 1.46 1.71 3krmB1 LYS 465 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.34 3krmB1 LYS 465 HD3 -0.10 -0.04 -0.00 -0.04 1.68 1.49 3krmB1 LYS 465 HE2 -0.68 -0.10 -0.13 -0.04 2.99 2.03 3krmB1 LYS 465 HE3 -0.61 -0.01 -0.05 -0.04 2.99 2.28 3krmB1 ALA 466 H 0.02 0.63 -0.13 -0.55 8.40 8.38 3krmB1 ALA 466 HA 0.06 0.02 0.37 -0.75 4.34 4.05 3krmB1 ALA 466 HB3 0.02 0.01 0.00 -0.04 1.41 1.41 3krmB1 GLN 467 H 0.07 0.72 -0.10 -0.55 8.47 8.61 3krmB1 GLN 467 HA 0.11 0.01 0.51 -0.75 4.36 4.24 3krmB1 GLN 467 HB2 0.20 0.18 0.08 -0.04 2.15 2.57 3krmB1 GLN 467 HB3 0.35 -0.09 -0.05 -0.04 2.02 2.18 3krmB1 GLN 467 HG2 0.11 -0.06 -0.05 -0.04 2.40 2.36 3krmB1 GLN 467 HG3 0.09 0.10 0.01 -0.04 2.39 2.55 3krmB1 GLN 467 HE21 0.11 -0.01 -0.15 -0.04 6.97 6.87 3krmB1 GLN 467 HE22 0.27 -0.03 -0.11 -0.04 7.69 7.78 3krmB1 GLY 468 H -0.10 0.61 -0.21 -0.55 8.43 8.18 3krmB1 GLY 468 HA2 -1.39 -0.07 0.42 -0.51 4.01 2.46 3krmB1 GLY 468 HA3 -0.68 0.12 0.32 -0.51 4.01 3.26 3krmB1 ARG 469 H -0.03 0.66 -0.10 -0.55 8.46 8.44 3krmB1 ARG 469 HA -0.01 -0.02 0.47 -0.75 4.34 4.03 3krmB1 ARG 469 HB2 0.10 0.15 0.17 -0.04 1.90 2.28 3krmB1 ARG 469 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 3krmB1 ARG 469 HG2 0.40 0.09 0.06 -0.04 1.67 2.18 3krmB1 ARG 469 HG3 0.44 -0.02 0.01 -0.04 1.67 2.06 3krmB1 ARG 469 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 3krmB1 ARG 469 HD3 -0.24 -0.01 0.00 -0.04 3.22 2.93 3krmB1 ILE 470 H 0.02 0.40 -0.37 -0.55 8.25 7.75 3krmB1 ILE 470 HA 0.03 0.06 0.48 -0.75 4.18 3.99 3krmB1 ILE 470 HB 0.02 0.09 0.17 -0.04 1.89 2.13 3krmB1 ILE 470 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 3krmB1 ILE 470 HG13 0.03 0.09 0.01 -0.04 1.21 1.29 3krmB1 ILE 470 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.60 3krmB1 ILE 470 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 3krmB1 TYR 471 H 0.14 0.64 0.07 -0.55 8.29 8.58 3krmB1 TYR 471 HA -0.08 -0.00 0.38 -0.75 4.56 4.09 3krmB1 TYR 471 HB2 -0.32 0.14 0.18 -0.04 3.06 3.03 3krmB1 TYR 471 HB3 -0.15 -0.08 -0.01 -0.04 2.98 2.71 3krmB1 TYR 471 HD2 0.02 0.15 0.02 -0.04 7.15 7.31 3krmB1 TYR 471 HE2 0.09 0.08 -0.06 -0.04 6.85 6.92 3krmB1 GLY 472 H -0.04 0.48 -0.48 -0.55 8.43 7.84 3krmB1 GLY 472 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 3krmB1 GLY 472 HA3 -0.05 0.10 0.30 -0.51 4.01 3.84 3krmB1 LYS 473 H 0.02 0.81 0.07 -0.55 8.42 8.76 3krmB1 LYS 473 HA 0.03 -0.04 0.49 -0.75 4.32 4.04 3krmB1 LYS 473 HB2 0.08 0.12 0.19 -0.04 1.87 2.22 3krmB1 LYS 473 HB3 0.04 0.06 0.12 -0.04 1.79 1.97 3krmB1 LYS 473 HG2 -0.13 0.05 -0.11 -0.04 1.46 1.23 3krmB1 LYS 473 HG3 -0.02 -0.08 -0.12 -0.04 1.46 1.20 3krmB1 LYS 473 HD2 -0.01 -0.07 0.08 -0.04 1.69 1.65 3krmB1 LYS 473 HD3 0.04 0.02 0.02 -0.04 1.68 1.73 3krmB1 LYS 473 HE2 -0.55 0.17 -0.01 -0.04 2.99 2.55 3krmB1 LYS 473 HE3 -0.12 -0.07 -0.01 -0.04 2.99 2.75 3krmB1 LEU 474 H 0.03 0.49 -0.43 -0.55 8.37 7.92 3krmB1 LEU 474 HA 0.26 0.01 0.33 -0.75 4.35 4.19 3krmB1 LEU 474 HB2 0.00 0.15 0.06 -0.04 1.64 1.81 3krmB1 LEU 474 HB3 0.29 -0.09 -0.03 -0.04 1.64 1.77 3krmB1 LEU 474 HG -0.04 0.28 -0.02 -0.04 1.64 1.81 3krmB1 LEU 474 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 3krmB1 LEU 474 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.60 3krmB1 LYS 475 H 0.06 0.37 -0.13 -0.55 8.42 8.16 3krmB1 LYS 475 HA 0.13 0.05 0.57 -0.75 4.32 4.31 3krmB1 LYS 475 HB2 0.02 0.03 0.24 -0.04 1.87 2.11 3krmB1 LYS 475 HB3 0.03 0.04 0.25 -0.04 1.79 2.07 3krmB1 LYS 475 HG2 0.02 -0.07 0.06 -0.04 1.46 1.42 3krmB1 LYS 475 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 3krmB1 LYS 475 HD2 0.09 0.09 0.10 -0.04 1.69 1.92 3krmB1 LYS 475 HD3 0.05 -0.07 0.04 -0.04 1.68 1.66 3krmB1 LYS 475 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 3krmB1 LYS 475 HE3 0.04 -0.07 0.00 -0.04 2.99 2.92 3krmB1 GLU 476 H 0.04 0.52 0.05 -0.55 8.60 8.67 3krmB1 GLU 476 HA 0.02 -0.02 0.37 -0.75 4.29 3.91 3krmB1 GLU 476 HB2 0.03 0.13 0.19 -0.04 2.09 2.40 3krmB1 GLU 476 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 3krmB1 GLU 476 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 3krmB1 GLU 476 HG3 0.01 0.17 0.06 -0.04 2.34 2.54 3krmB1 GLU 477 H 0.10 0.59 -0.17 -0.55 8.60 8.58 3krmB1 GLU 477 HA -0.05 0.02 0.40 -0.75 4.29 3.91 3krmB1 GLU 477 HB2 0.42 0.00 0.04 -0.04 2.09 2.51 3krmB1 GLU 477 HB3 0.01 -0.07 0.13 -0.04 1.99 2.03 3krmB1 GLU 477 HG2 0.07 0.19 0.10 -0.04 2.34 2.66 3krmB1 GLU 477 HG3 0.15 -0.09 -0.00 -0.04 2.34 2.35 3krmB1 ASN 478 H 0.03 0.60 -0.77 -0.55 8.53 7.84 3krmB1 ASN 478 HA 0.03 0.27 0.42 -0.75 4.76 4.72 3krmB1 ASN 478 HB2 -0.13 -0.02 -0.41 -0.04 2.88 2.28 3krmB1 ASN 478 HB3 -0.11 -0.10 0.18 -0.04 2.79 2.72 3krmB1 ASN 478 HD21 -0.02 -0.11 0.06 -0.04 7.03 6.91 3krmB1 ASN 478 HD22 -0.04 0.06 0.02 -0.04 7.74 7.74 3krmB1 PHE 479 H 0.26 0.43 -0.06 -0.55 8.34 8.41 3krmB1 PHE 479 HA -0.06 0.10 0.78 -0.75 4.62 4.69 3krmB1 PHE 479 HB2 0.18 0.04 0.05 -0.04 3.15 3.38 3krmB1 PHE 479 HB3 -0.11 -0.10 0.02 -0.04 3.06 2.83 3krmB1 PHE 479 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 3krmB1 PHE 479 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 3krmB1 PHE 479 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 3krmB1 PHE 480 H 0.44 0.25 0.07 -0.55 8.34 8.55 3krmB1 PHE 480 HA 0.06 0.14 0.55 -0.75 4.62 4.62 3krmB1 PHE 480 HB2 0.07 -0.01 -0.13 -0.04 3.15 3.04 3krmB1 PHE 480 HB3 0.06 0.05 -0.23 -0.04 3.06 2.90 3krmB1 PHE 480 HD2 0.10 0.04 -0.17 -0.04 7.28 7.20 3krmB1 PHE 480 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 3krmB1 PHE 480 HZ -0.00 0.05 0.04 -0.04 7.32 7.37 3krmB1 GLY 481 H 0.12 0.26 -0.12 -0.55 8.43 8.14 3krmB1 GLY 481 HA2 0.09 0.18 0.04 -0.51 4.01 3.81 3krmB1 GLY 481 HA3 0.06 0.19 0.67 -0.51 4.01 4.42 3krmB1 GLU 484 HA 0.08 -0.09 0.32 -0.75 4.29 3.84 3krmB1 GLU 484 HB2 0.10 0.06 0.94 -0.04 2.09 3.15 3krmB1 GLU 484 HB3 0.17 -0.11 -1.02 -0.04 1.99 0.99 3krmB1 GLU 484 HG2 0.25 0.20 -0.26 -0.04 2.34 2.49 3krmB1 GLU 484 HG3 0.14 -0.03 0.04 -0.04 2.34 2.45 3krmB1 GLU 485 H 0.07 0.06 0.08 -0.55 8.60 8.26 3krmB1 GLU 485 HA 0.01 0.07 0.60 -0.75 4.29 4.22 3krmB1 GLU 485 HB2 0.08 -0.02 0.04 -0.04 2.09 2.14 3krmB1 GLU 485 HB3 0.07 0.01 -0.00 -0.04 1.99 2.02 3krmB1 GLU 485 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 3krmB1 GLU 485 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 3krmB1 VAL 486 H -0.10 0.12 0.15 -0.55 8.24 7.87 3krmB1 VAL 486 HA -1.47 0.12 0.64 -0.75 4.13 2.67 3krmB1 VAL 486 HB -0.00 -0.12 0.18 -0.04 2.12 2.14 3krmB1 VAL 486 HG13 -0.70 0.01 -0.11 -0.04 0.97 0.13 3krmB1 VAL 486 HG23 -0.33 0.07 0.04 -0.04 0.95 0.69 3krmB1 LYS 487 H -0.13 0.27 0.12 -0.55 8.42 8.12 3krmB1 LYS 487 HA 0.19 0.26 0.61 -0.75 4.32 4.63 3krmB1 LYS 487 HB2 0.16 0.02 0.04 -0.04 1.87 2.04 3krmB1 LYS 487 HB3 0.12 -0.02 -0.16 -0.04 1.79 1.70 3krmB1 LYS 487 HG2 0.16 -0.10 -0.33 -0.04 1.46 1.15 3krmB1 LYS 487 HG3 0.14 0.04 -0.23 -0.04 1.46 1.37 3krmB1 LYS 487 HD2 0.11 0.02 -0.07 -0.04 1.69 1.71 3krmB1 LYS 487 HD3 0.10 0.00 -0.12 -0.04 1.68 1.63 3krmB1 LYS 487 HE2 0.08 -0.09 -0.17 -0.04 2.99 2.77 3krmB1 LYS 487 HE3 0.13 -0.03 -0.04 -0.04 2.99 3.00 3krmB1 LEU 488 H 0.16 0.47 0.20 -0.55 8.37 8.66 3krmB1 LEU 488 HA 0.03 0.17 0.93 -0.75 4.35 4.73 3krmB1 LEU 488 HB2 -0.32 -0.05 -0.01 -0.04 1.64 1.22 3krmB1 LEU 488 HB3 -0.13 0.17 0.08 -0.04 1.64 1.72 3krmB1 LEU 488 HG -0.60 -0.13 -0.46 -0.04 1.64 0.41 3krmB1 LEU 488 HD13 -0.81 -0.00 -0.14 -0.04 0.93 -0.06 3krmB1 LEU 488 HD23 -0.05 0.10 0.07 -0.04 0.89 0.97 3krmB1 GLU 489 H 0.09 0.17 0.21 -0.55 8.60 8.53 3krmB1 GLU 489 HA 0.12 0.31 1.03 -0.75 4.29 5.01 3krmB1 GLU 489 HB2 0.06 -0.02 0.08 -0.04 2.09 2.18 3krmB1 GLU 489 HB3 0.10 -0.05 0.12 -0.04 1.99 2.11 3krmB1 GLU 489 HG2 0.18 0.00 -0.18 -0.04 2.34 2.30 3krmB1 GLU 489 HG3 0.15 0.02 -0.01 -0.04 2.34 2.47 3krmB1 THR 490 H 0.21 0.38 0.37 -0.55 8.28 8.69 3krmB1 THR 490 HA 0.10 0.32 1.10 -0.75 4.39 5.16 3krmB1 THR 490 HB 0.12 0.00 0.11 -0.04 4.32 4.51 3krmB1 THR 490 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.06 3krmB1 HIS 491 H 0.14 0.59 0.39 -0.55 8.41 8.99 3krmB1 HIS 491 HA 0.10 0.39 1.24 -0.75 4.63 5.60 3krmB1 HIS 491 HB2 0.18 -0.07 0.11 -0.04 3.26 3.44 3krmB1 HIS 491 HB3 0.11 0.01 -0.02 -0.04 3.20 3.26 3krmB1 HIS 491 HD2 0.15 0.12 -0.49 -0.04 6.97 6.71 3krmB1 HIS 491 HE1 -0.17 -0.01 -0.09 -0.04 7.75 7.44 3krmB1 ILE 492 H 0.10 0.56 0.32 -0.55 8.25 8.69 3krmB1 ILE 492 HA 0.07 0.18 0.86 -0.75 4.18 4.54 3krmB1 ILE 492 HB 0.03 0.10 0.10 -0.04 1.89 2.08 3krmB1 ILE 492 HG12 0.04 0.06 0.12 -0.04 1.49 1.68 3krmB1 ILE 492 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.06 3krmB1 ILE 492 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 3krmB1 ILE 492 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 3krmB1 ARG 493 H 0.04 0.20 0.13 -0.55 8.46 8.28 3krmB1 ARG 493 HA 0.02 0.26 0.85 -0.75 4.34 4.73 3krmB1 ARG 493 HB2 0.02 0.01 0.07 -0.04 1.90 1.97 3krmB1 ARG 493 HB3 0.02 -0.04 -0.11 -0.04 1.80 1.63 3krmB1 ARG 493 HG2 0.06 -0.05 -0.21 -0.04 1.67 1.43 3krmB1 ARG 493 HG3 0.04 0.00 -0.09 -0.04 1.67 1.58 3krmB1 ARG 493 HD2 0.03 -0.07 -0.15 -0.04 3.22 2.99 3krmB1 ARG 493 HD3 0.02 0.07 -0.38 -0.04 3.22 2.89 3krmB1 VAL 494 H 0.01 0.78 0.32 -0.55 8.24 8.80 3krmB1 VAL 494 HA 0.01 0.24 0.88 -0.75 4.13 4.50 3krmB1 VAL 494 HB 0.00 0.02 0.00 -0.04 2.12 2.10 3krmB1 VAL 494 HG13 0.01 0.03 -0.35 -0.04 0.97 0.61 3krmB1 VAL 494 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 3krmB1 PRO 495 HA 0.00 0.18 0.52 -0.51 4.44 4.64 3krmB1 PRO 495 HB2 -0.00 -0.20 0.13 -0.04 2.28 2.17 3krmB1 PRO 495 HB3 -0.00 0.10 0.13 -0.04 2.02 2.20 3krmB1 PRO 495 HG2 -0.00 0.09 0.09 -0.04 2.03 2.17 3krmB1 PRO 495 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 3krmB1 PRO 495 HD2 0.00 0.11 0.20 -0.04 3.68 3.94 3krmB1 PRO 495 HD3 0.00 0.23 0.17 -0.04 3.65 4.01 3krmB1 ALA 496 H 0.00 0.77 0.49 -0.55 8.40 9.12 3krmB1 ALA 496 HA -0.00 0.01 0.41 -0.75 4.34 4.01 3krmB1 ALA 496 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 3krmB1 SER 497 H -0.00 0.10 -0.19 -0.55 8.46 7.82 3krmB1 SER 497 HA -0.00 0.10 0.49 -0.75 4.49 4.33 3krmB1 SER 497 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 3krmB1 SER 497 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 3krmB1 ALA 498 H -0.00 0.26 -0.34 -0.55 8.40 7.77 3krmB1 ALA 498 HA -0.00 0.11 0.45 -0.75 4.34 4.14 3krmB1 ALA 498 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 3krmB1 ALA 499 H -0.00 0.38 -0.27 -0.55 8.40 7.96 3krmB1 ALA 499 HA -0.01 0.03 0.23 -0.75 4.34 3.84 3krmB1 ALA 499 HB3 -0.01 0.05 0.01 -0.04 1.41 1.43 3krmB1 GLY 500 H -0.00 0.27 -0.52 -0.55 8.43 7.63 3krmB1 GLY 500 HA2 -0.01 0.10 0.60 -0.51 4.01 4.20 3krmB1 GLY 500 HA3 -0.00 0.10 0.26 -0.51 4.01 3.85 3krmB1 ARG 501 H -0.00 0.38 -0.09 -0.55 8.46 8.19 3krmB1 ARG 501 HA -0.00 0.00 0.56 -0.75 4.34 4.14 3krmB1 ARG 501 HB2 -0.00 0.24 0.16 -0.04 1.90 2.25 3krmB1 ARG 501 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 3krmB1 ARG 501 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.59 3krmB1 ARG 501 HG3 -0.00 0.04 0.07 -0.04 1.67 1.74 3krmB1 ARG 501 HD2 -0.00 -0.07 0.04 -0.04 3.22 3.14 3krmB1 ARG 501 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 3krmB1 VAL 502 H -0.01 0.24 -0.29 -0.55 8.24 7.64 3krmB1 VAL 502 HA -0.01 0.09 0.41 -0.75 4.13 3.86 3krmB1 VAL 502 HB -0.01 0.12 0.04 -0.04 2.12 2.23 3krmB1 VAL 502 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3krmB1 VAL 502 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 3krmB1 ILE 503 H -0.01 0.31 -0.22 -0.55 8.25 7.79 3krmB1 ILE 503 HA -0.01 0.02 0.61 -0.75 4.18 4.05 3krmB1 ILE 503 HB -0.01 0.11 0.17 -0.04 1.89 2.12 3krmB1 ILE 503 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.42 3krmB1 ILE 503 HG13 -0.01 0.37 0.22 -0.04 1.21 1.75 3krmB1 ILE 503 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.88 3krmB1 ILE 503 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 3krmB1 GLY 504 H -0.00 0.58 -0.16 -0.55 8.43 8.29 3krmB1 GLY 504 HA2 -0.00 0.12 0.34 -0.51 4.01 3.96 3krmB1 GLY 504 HA3 -0.00 -0.06 0.47 -0.51 4.01 3.91 3krmB1 LYS 505 H -0.00 0.17 0.13 -0.55 8.42 8.16 3krmB1 LYS 505 HA -0.00 0.06 0.53 -0.75 4.32 4.15 3krmB1 LYS 505 HB2 -0.00 0.03 0.15 -0.04 1.87 2.00 3krmB1 LYS 505 HB3 -0.00 0.00 0.17 -0.04 1.79 1.92 3krmB1 LYS 505 HG2 -0.00 0.03 -0.21 -0.04 1.46 1.23 3krmB1 LYS 505 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 3krmB1 LYS 505 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3krmB1 LYS 505 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3krmB1 LYS 505 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 3krmB1 LYS 505 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 3krmB1 GLY 506 H -0.00 0.18 0.27 -0.55 8.43 8.33 3krmB1 GLY 506 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 3krmB1 GLY 506 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 3krmB1 GLY 507 H -0.00 0.47 -0.50 -0.55 8.43 7.85 3krmB1 GLY 507 HA2 -0.00 0.14 0.25 -0.51 4.01 3.88 3krmB1 GLY 507 HA3 -0.00 0.02 0.16 -0.51 4.01 3.68 3krmB1 LYS 508 H -0.00 0.17 -0.29 -0.55 8.42 7.74 3krmB1 LYS 508 HA -0.00 0.10 0.43 -0.75 4.32 4.10 3krmB1 LYS 508 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.80 3krmB1 LYS 508 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.79 3krmB1 LYS 508 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.38 3krmB1 LYS 508 HG3 -0.00 0.20 -0.14 -0.04 1.46 1.48 3krmB1 LYS 508 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 3krmB1 LYS 508 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3krmB1 LYS 508 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3krmB1 LYS 508 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3krmB1 THR 509 H -0.00 0.23 -0.03 -0.55 8.28 7.93 3krmB1 THR 509 HA -0.00 0.07 0.55 -0.75 4.39 4.26 3krmB1 THR 509 HB -0.01 0.09 -0.56 -0.04 4.32 3.80 3krmB1 THR 509 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 3krmB1 VAL 510 H -0.00 0.39 0.01 -0.55 8.24 8.09 3krmB1 VAL 510 HA -0.01 0.02 0.39 -0.75 4.13 3.78 3krmB1 VAL 510 HB -0.01 0.06 0.17 -0.04 2.12 2.30 3krmB1 VAL 510 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.91 3krmB1 VAL 510 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 3krmB1 ASN 511 H -0.00 0.19 -0.64 -0.55 8.53 7.53 3krmB1 ASN 511 HA 0.00 0.04 0.40 -0.75 4.76 4.45 3krmB1 ASN 511 HB2 0.00 0.14 0.17 -0.04 2.88 3.15 3krmB1 ASN 511 HB3 0.00 0.06 0.16 -0.04 2.79 2.98 3krmB1 ASN 511 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.88 3krmB1 ASN 511 HD22 0.00 0.08 -0.07 -0.04 7.74 7.71 3krmB1 GLU 512 H -0.00 0.41 -0.19 -0.55 8.60 8.27 3krmB1 GLU 512 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 3krmB1 GLU 512 HB2 -0.00 0.12 0.22 -0.04 2.09 2.39 3krmB1 GLU 512 HB3 -0.00 0.14 0.18 -0.04 1.99 2.27 3krmB1 GLU 512 HG2 -0.00 -0.04 -0.07 -0.04 2.34 2.19 3krmB1 GLU 512 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 3krmB1 LEU 513 H -0.01 0.51 -0.16 -0.55 8.37 8.16 3krmB1 LEU 513 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 3krmB1 LEU 513 HB2 -0.01 0.16 0.15 -0.04 1.64 1.89 3krmB1 LEU 513 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 3krmB1 LEU 513 HG -0.01 0.03 -0.03 -0.04 1.64 1.58 3krmB1 LEU 513 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 3krmB1 LEU 513 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.78 3krmB1 GLN 514 H -0.00 0.49 -0.20 -0.55 8.47 8.21 3krmB1 GLN 514 HA -0.00 0.10 0.45 -0.75 4.36 4.15 3krmB1 GLN 514 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 3krmB1 GLN 514 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 3krmB1 GLN 514 HG2 -0.00 0.09 0.12 -0.04 2.40 2.57 3krmB1 GLN 514 HG3 -0.00 0.20 0.16 -0.04 2.39 2.71 3krmB1 GLN 514 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 3krmB1 GLN 514 HE22 0.00 0.15 -0.09 -0.04 7.69 7.71 3krmB1 ASN 515 H 0.01 0.39 -0.16 -0.55 8.53 8.22 3krmB1 ASN 515 HA 0.02 0.02 0.45 -0.75 4.76 4.48 3krmB1 ASN 515 HB2 0.01 0.06 0.22 -0.04 2.88 3.13 3krmB1 ASN 515 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 3krmB1 ASN 515 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3krmB1 ASN 515 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 3krmB1 LEU 516 H 0.01 0.69 -0.02 -0.55 8.37 8.50 3krmB1 LEU 516 HA 0.03 0.00 0.38 -0.75 4.35 4.01 3krmB1 LEU 516 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 3krmB1 LEU 516 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 3krmB1 LEU 516 HG 0.00 0.24 0.06 -0.04 1.64 1.90 3krmB1 LEU 516 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 3krmB1 LEU 516 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 3krmB1 THR 517 H 0.01 0.47 -0.12 -0.55 8.28 8.09 3krmB1 THR 517 HA 0.04 0.14 0.70 -0.75 4.39 4.51 3krmB1 THR 517 HB -0.12 -0.04 0.17 -0.04 4.32 4.29 3krmB1 THR 517 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 3krmB1 ALA 518 H 0.02 0.55 -0.04 -0.55 8.40 8.39 3krmB1 ALA 518 HA 0.03 0.16 0.36 -0.75 4.34 4.14 3krmB1 ALA 518 HB3 0.10 0.04 0.18 -0.04 1.41 1.68 3krmB1 ALA 519 H -0.04 0.01 -0.47 -0.55 8.40 7.35 3krmB1 ALA 519 HA -0.05 0.09 0.72 -0.75 4.34 4.35 3krmB1 ALA 519 HB3 -0.06 -0.02 -0.23 -0.04 1.41 1.06 3krmB1 GLU 520 H 0.01 0.46 0.30 -0.55 8.60 8.82 3krmB1 GLU 520 HA 0.01 0.09 0.74 -0.75 4.29 4.38 3krmB1 GLU 520 HB2 0.03 -0.10 0.19 -0.04 2.09 2.17 3krmB1 GLU 520 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 3krmB1 GLU 520 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3krmB1 GLU 520 HG3 0.02 0.07 0.08 -0.04 2.34 2.47 3krmB1 VAL 521 H 0.00 0.26 0.09 -0.55 8.24 8.04 3krmB1 VAL 521 HA 0.01 0.35 0.97 -0.75 4.13 4.71 3krmB1 VAL 521 HB -0.00 0.01 0.07 -0.04 2.12 2.16 3krmB1 VAL 521 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.78 3krmB1 VAL 521 HG23 -0.01 0.03 -0.37 -0.04 0.95 0.56 3krmB1 VAL 522 H -0.00 0.61 0.23 -0.55 8.24 8.53 3krmB1 VAL 522 HA -0.01 0.18 0.95 -0.75 4.13 4.49 3krmB1 VAL 522 HB -0.02 -0.06 0.04 -0.04 2.12 2.04 3krmB1 VAL 522 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 3krmB1 VAL 522 HG23 -0.00 0.01 -0.28 -0.04 0.95 0.64 3krmB1 VAL 523 H -0.01 0.21 0.04 -0.55 8.24 7.93 3krmB1 VAL 523 HA -0.03 0.28 1.01 -0.75 4.13 4.64 3krmB1 VAL 523 HB -0.01 -0.05 0.16 -0.04 2.12 2.17 3krmB1 VAL 523 HG13 -0.02 0.06 -0.06 -0.04 0.97 0.91 3krmB1 VAL 523 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.78 3krmB1 PRO 524 HA -0.03 -0.02 0.39 -0.51 4.44 4.27 3krmB1 PRO 524 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 3krmB1 PRO 524 HB3 -0.04 0.04 0.01 -0.04 2.02 2.00 3krmB1 PRO 524 HG2 -0.09 0.01 0.01 -0.04 2.03 1.91 3krmB1 PRO 524 HG3 -0.06 0.01 -0.01 -0.04 2.03 1.92 3krmB1 PRO 524 HD2 -0.06 0.37 0.21 -0.04 3.68 4.15 3krmB1 PRO 524 HD3 -0.06 0.17 -0.21 -0.04 3.65 3.51 3krmB1 ARG 525 H -0.02 0.05 0.19 -0.55 8.46 8.14 3krmB1 ARG 525 HA -0.01 0.06 0.44 -0.75 4.34 4.07 3krmB1 ARG 525 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 3krmB1 ARG 525 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 3krmB1 ARG 525 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.74 3krmB1 ARG 525 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 3krmB1 ARG 525 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 3krmB1 ARG 525 HD3 -0.01 0.25 0.01 -0.04 3.22 3.43 3krmB1 ASP 526 H -0.01 0.10 0.17 -0.55 8.40 8.12 3krmB1 ASP 526 HA -0.01 0.01 0.36 -0.75 4.63 4.24 3krmB1 ASP 526 HB2 -0.01 -0.09 -0.33 -0.04 2.71 2.24 3krmB1 ASP 526 HB3 -0.01 0.15 0.03 -0.04 2.70 2.83 3krmB1 GLN 527 H -0.01 0.05 0.07 -0.55 8.47 8.04 3krmB1 GLN 527 HA -0.01 0.25 0.90 -0.75 4.36 4.75 3krmB1 GLN 527 HB2 -0.01 -0.04 -0.17 -0.04 2.15 1.89 3krmB1 GLN 527 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 3krmB1 GLN 527 HG2 -0.02 0.03 -0.25 -0.04 2.40 2.11 3krmB1 GLN 527 HG3 -0.02 -0.01 -0.21 -0.04 2.39 2.11 3krmB1 GLN 527 HE21 -0.04 0.13 0.12 -0.04 6.97 7.15 3krmB1 GLN 527 HE22 -0.03 0.49 0.01 -0.04 7.69 8.13 3krmB1 THR 528 H -0.00 0.14 0.08 -0.55 8.28 7.95 3krmB1 THR 528 HA -0.00 0.19 0.77 -0.75 4.39 4.60 3krmB1 THR 528 HB 0.00 0.07 -0.01 -0.04 4.32 4.34 3krmB1 THR 528 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 3krmB1 PRO 529 HA 0.00 0.12 0.21 -0.51 4.44 4.26 3krmB1 PRO 529 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 3krmB1 PRO 529 HB3 0.00 -0.12 -0.24 -0.04 2.02 1.62 3krmB1 PRO 529 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 3krmB1 PRO 529 HG3 -0.00 -0.00 -0.05 -0.04 2.03 1.93 3krmB1 PRO 529 HD2 -0.00 0.07 0.21 -0.04 3.68 3.91 3krmB1 PRO 529 HD3 -0.00 0.49 0.21 -0.04 3.65 4.31 3krmB1 ASP 530 H 0.01 0.40 0.28 -0.55 8.40 8.54 3krmB1 ASP 530 HA 0.01 0.14 0.44 -0.75 4.63 4.47 3krmB1 ASP 530 HB2 0.01 -0.09 0.20 -0.04 2.71 2.80 3krmB1 ASP 530 HB3 0.02 0.10 0.17 -0.04 2.70 2.94 3krmB1 GLU 531 H 0.01 0.15 0.15 -0.55 8.60 8.36 3krmB1 GLU 531 HA 0.01 0.15 0.36 -0.75 4.29 4.06 3krmB1 GLU 531 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 3krmB1 GLU 531 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 3krmB1 GLU 531 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 3krmB1 GLU 531 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 3krmB1 ASN 532 H 0.01 -0.01 -0.42 -0.55 8.53 7.56 3krmB1 ASN 532 HA 0.00 0.23 0.58 -0.75 4.76 4.82 3krmB1 ASN 532 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.75 3krmB1 ASN 532 HB3 0.01 0.06 0.08 -0.04 2.79 2.90 3krmB1 ASN 532 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 3krmB1 ASN 532 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 3krmB1 ASP 533 H 0.00 0.50 -0.60 -0.55 8.40 7.76 3krmB1 ASP 533 HA 0.00 0.14 0.20 -0.75 4.63 4.21 3krmB1 ASP 533 HB2 0.00 0.06 -0.13 -0.04 2.71 2.60 3krmB1 ASP 533 HB3 0.00 0.14 0.31 -0.04 2.70 3.11 3krmB1 GLN 534 H 0.01 0.03 -0.18 -0.55 8.47 7.78 3krmB1 GLN 534 HA 0.00 0.22 0.99 -0.75 4.36 4.81 3krmB1 GLN 534 HB2 0.01 -0.12 -0.14 -0.04 2.15 1.86 3krmB1 GLN 534 HB3 0.01 0.05 -0.20 -0.04 2.02 1.84 3krmB1 GLN 534 HG2 0.01 -0.07 -0.71 -0.04 2.40 1.58 3krmB1 GLN 534 HG3 0.01 0.10 -0.60 -0.04 2.39 1.85 3krmB1 GLN 534 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 3krmB1 GLN 534 HE22 0.01 0.01 -0.17 -0.04 7.69 7.49 3krmB1 VAL 535 H -0.00 0.60 0.23 -0.55 8.24 8.52 3krmB1 VAL 535 HA -0.00 0.14 0.81 -0.75 4.13 4.32 3krmB1 VAL 535 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3krmB1 VAL 535 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.69 3krmB1 VAL 535 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 3krmB1 ILE 536 H -0.03 0.15 0.13 -0.55 8.25 7.95 3krmB1 ILE 536 HA -0.01 0.35 1.24 -0.75 4.18 5.01 3krmB1 ILE 536 HB -0.08 0.08 -0.05 -0.04 1.89 1.80 3krmB1 ILE 536 HG12 -0.11 -0.05 0.03 -0.04 1.49 1.32 3krmB1 ILE 536 HG13 -0.16 0.02 -0.36 -0.04 1.21 0.67 3krmB1 ILE 536 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.74 3krmB1 ILE 536 HD13 -0.53 0.00 -0.13 -0.04 0.88 0.18 3krmB1 VAL 537 H -0.01 0.60 0.35 -0.55 8.24 8.64 3krmB1 VAL 537 HA -0.04 0.23 0.96 -0.75 4.13 4.52 3krmB1 VAL 537 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 3krmB1 VAL 537 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 3krmB1 VAL 537 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 3krmB1 LYS 538 H -0.05 0.59 0.29 -0.55 8.42 8.69 3krmB1 LYS 538 HA 0.08 0.24 1.00 -0.75 4.32 4.88 3krmB1 LYS 538 HB2 -0.05 0.01 0.16 -0.04 1.87 1.95 3krmB1 LYS 538 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 3krmB1 LYS 538 HG2 -0.24 -0.01 -0.03 -0.04 1.46 1.14 3krmB1 LYS 538 HG3 -0.45 -0.03 -0.15 -0.04 1.46 0.79 3krmB1 LYS 538 HD2 -0.22 -0.01 -0.06 -0.04 1.69 1.36 3krmB1 LYS 538 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.50 3krmB1 LYS 538 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3krmB1 LYS 538 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.92 3krmB1 ILE 539 H 0.16 0.53 0.34 -0.55 8.25 8.74 3krmB1 ILE 539 HA 0.04 0.38 0.94 -0.75 4.18 4.79 3krmB1 ILE 539 HB 0.08 -0.04 0.12 -0.04 1.89 2.02 3krmB1 ILE 539 HG12 0.02 0.07 -0.17 -0.04 1.49 1.36 3krmB1 ILE 539 HG13 0.05 -0.05 -0.61 -0.04 1.21 0.57 3krmB1 ILE 539 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 3krmB1 ILE 539 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 3krmB1 ILE 540 H 0.04 0.55 0.21 -0.55 8.25 8.49 3krmB1 ILE 540 HA 0.09 0.41 1.09 -0.75 4.18 5.01 3krmB1 ILE 540 HB 0.05 -0.05 0.13 -0.04 1.89 1.97 3krmB1 ILE 540 HG12 0.05 0.00 -0.09 -0.04 1.49 1.42 3krmB1 ILE 540 HG13 0.08 0.01 -0.12 -0.04 1.21 1.14 3krmB1 ILE 540 HG23 0.07 0.00 -0.21 -0.04 0.93 0.75 3krmB1 ILE 540 HD13 0.05 -0.04 -0.25 -0.04 0.88 0.60 3krmB1 GLY 541 H 0.11 0.51 0.24 -0.55 8.43 8.75 3krmB1 GLY 541 HA2 0.00 0.09 0.42 -0.51 4.01 4.01 3krmB1 GLY 541 HA3 -0.08 0.01 0.36 -0.51 4.01 3.79 3krmB1 HIS 542 H -0.21 0.12 0.15 -0.55 8.41 7.93 3krmB1 HIS 542 HA 0.20 0.51 0.91 -0.75 4.63 5.51 3krmB1 HIS 542 HB2 0.07 -0.05 0.22 -0.04 3.26 3.46 3krmB1 HIS 542 HB3 0.08 0.09 0.11 -0.04 3.20 3.43 3krmB1 HIS 542 HD2 0.06 0.08 0.06 -0.04 6.97 7.13 3krmB1 HIS 542 HE1 0.31 0.11 0.02 -0.04 7.75 8.14 3krmB1 PHE 543 H 0.08 0.23 0.17 -0.55 8.34 8.27 3krmB1 PHE 543 HA -1.05 0.11 0.23 -0.75 4.62 3.15 3krmB1 PHE 543 HB2 -0.89 0.07 0.13 -0.04 3.15 2.42 3krmB1 PHE 543 HB3 -0.22 -0.02 0.15 -0.04 3.06 2.92 3krmB1 PHE 543 HD2 -0.46 0.00 -0.08 -0.04 7.28 6.70 3krmB1 PHE 543 HE2 -0.32 0.00 -0.10 -0.04 7.38 6.92 3krmB1 PHE 543 HZ -1.51 0.12 0.03 -0.04 7.32 5.91 3krmB1 TYR 544 H 0.43 0.07 -0.16 -0.55 8.29 8.07 3krmB1 TYR 544 HA -0.23 0.10 0.45 -0.75 4.56 4.13 3krmB1 TYR 544 HB2 0.09 0.03 0.06 -0.04 3.06 3.20 3krmB1 TYR 544 HB3 0.37 -0.05 0.08 -0.04 2.98 3.34 3krmB1 TYR 544 HD2 0.12 -0.02 -0.10 -0.04 7.15 7.11 3krmB1 TYR 544 HE2 0.03 0.08 -0.01 -0.04 6.85 6.91 3krmB1 ALA 545 H -0.30 0.05 -0.06 -0.55 8.40 7.53 3krmB1 ALA 545 HA -0.20 0.21 0.62 -0.75 4.34 4.22 3krmB1 ALA 545 HB3 -0.39 -0.01 -0.03 -0.04 1.41 0.93 3krmB1 SER 546 H -0.23 0.58 -0.33 -0.55 8.46 7.94 3krmB1 SER 546 HA -0.09 0.03 0.35 -0.75 4.49 4.03 3krmB1 SER 546 HB2 0.04 -0.00 -0.12 -0.04 3.95 3.83 3krmB1 SER 546 HB3 -0.14 0.10 -0.05 -0.04 3.93 3.80 3krmB1 GLN 547 H -0.40 0.54 -0.09 -0.55 8.47 7.97 3krmB1 GLN 547 HA -0.16 0.00 0.36 -0.75 4.36 3.82 3krmB1 GLN 547 HB2 -0.40 0.06 0.18 -0.04 2.15 1.95 3krmB1 GLN 547 HB3 -0.13 -0.04 -0.00 -0.04 2.02 1.81 3krmB1 GLN 547 HG2 -1.16 0.39 0.13 -0.04 2.40 1.72 3krmB1 GLN 547 HG3 -0.86 -0.05 -0.01 -0.04 2.39 1.44 3krmB1 GLN 547 HE21 0.01 -0.00 -0.15 -0.04 6.97 6.78 3krmB1 GLN 547 HE22 -0.27 0.03 -0.10 -0.04 7.69 7.31 3krmB1 MET 548 H -0.39 0.56 -0.17 -0.55 8.47 7.93 3krmB1 MET 548 HA -0.21 -0.01 0.35 -0.75 4.52 3.89 3krmB1 MET 548 HB2 -0.59 0.25 0.22 -0.04 2.15 1.99 3krmB1 MET 548 HB3 -0.23 0.00 0.00 -0.04 2.03 1.77 3krmB1 MET 548 HG2 -0.30 0.07 0.00 -0.04 2.63 2.36 3krmB1 MET 548 HG3 -0.16 -0.05 -0.01 -0.04 2.56 2.30 3krmB1 MET 548 HE3 -0.91 -0.02 0.02 -0.04 2.10 1.14 3krmB1 ALA 549 H -0.16 0.53 -0.23 -0.55 8.40 7.99 3krmB1 ALA 549 HA -0.06 -0.01 0.36 -0.75 4.34 3.87 3krmB1 ALA 549 HB3 -0.06 0.02 0.03 -0.04 1.41 1.35 3krmB1 GLN 550 H -0.07 0.72 -0.04 -0.55 8.47 8.54 3krmB1 GLN 550 HA -0.02 -0.02 0.41 -0.75 4.36 3.98 3krmB1 GLN 550 HB2 -0.04 0.12 0.12 -0.04 2.15 2.31 3krmB1 GLN 550 HB3 -0.01 -0.06 -0.05 -0.04 2.02 1.86 3krmB1 GLN 550 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.27 3krmB1 GLN 550 HG3 -0.01 0.16 0.01 -0.04 2.39 2.50 3krmB1 GLN 550 HE21 0.03 -0.02 -0.13 -0.04 6.97 6.82 3krmB1 GLN 550 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 3krmB1 ARG 551 H -0.07 0.63 -0.26 -0.55 8.46 8.21 3krmB1 ARG 551 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 3krmB1 ARG 551 HB2 -0.07 0.02 0.11 -0.04 1.90 1.91 3krmB1 ARG 551 HB3 -0.08 0.31 0.21 -0.04 1.80 2.20 3krmB1 ARG 551 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.51 3krmB1 ARG 551 HG3 -0.05 -0.01 -0.23 -0.04 1.67 1.33 3krmB1 ARG 551 HD2 -0.04 -0.05 0.08 -0.04 3.22 3.17 3krmB1 ARG 551 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 3krmB1 LYS 552 H -0.05 0.55 -0.03 -0.55 8.42 8.34 3krmB1 LYS 552 HA -0.03 -0.03 0.39 -0.75 4.32 3.89 3krmB1 LYS 552 HB2 -0.03 0.10 0.11 -0.04 1.87 2.01 3krmB1 LYS 552 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.67 3krmB1 LYS 552 HG2 -0.05 0.22 0.10 -0.04 1.46 1.68 3krmB1 LYS 552 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.37 3krmB1 LYS 552 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3krmB1 LYS 552 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 3krmB1 LYS 552 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3krmB1 LYS 552 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 3krmB1 ILE 553 H -0.03 0.62 -0.24 -0.55 8.25 8.06 3krmB1 ILE 553 HA -0.01 -0.03 0.47 -0.75 4.18 3.85 3krmB1 ILE 553 HB -0.01 0.21 0.17 -0.04 1.89 2.22 3krmB1 ILE 553 HG12 -0.01 -0.08 -0.04 -0.04 1.49 1.32 3krmB1 ILE 553 HG13 -0.02 0.00 -0.02 -0.04 1.21 1.13 3krmB1 ILE 553 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 3krmB1 ILE 553 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 3krmB1 ARG 554 H -0.02 0.68 -0.06 -0.55 8.46 8.51 3krmB1 ARG 554 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 3krmB1 ARG 554 HB2 -0.02 0.24 0.19 -0.04 1.90 2.27 3krmB1 ARG 554 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.71 3krmB1 ARG 554 HG2 -0.01 0.28 -0.06 -0.04 1.67 1.83 3krmB1 ARG 554 HG3 -0.01 -0.09 -0.01 -0.04 1.67 1.52 3krmB1 ARG 554 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 3krmB1 ARG 554 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3krmB1 ASP 555 H -0.02 0.36 -0.38 -0.55 8.40 7.82 3krmB1 ASP 555 HA -0.02 0.02 0.37 -0.75 4.63 4.25 3krmB1 ASP 555 HB2 -0.02 0.14 0.24 -0.04 2.71 3.03 3krmB1 ASP 555 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 3krmB1 ILE 556 H -0.01 0.59 0.12 -0.55 8.25 8.40 3krmB1 ILE 556 HA -0.01 -0.03 0.43 -0.75 4.18 3.81 3krmB1 ILE 556 HB -0.01 0.15 0.13 -0.04 1.89 2.12 3krmB1 ILE 556 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 3krmB1 ILE 556 HG13 -0.01 0.24 0.12 -0.04 1.21 1.52 3krmB1 ILE 556 HG23 -0.01 -0.03 -0.29 -0.04 0.93 0.56 3krmB1 ILE 556 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 3krmB1 LEU 557 H -0.01 0.53 -0.45 -0.55 8.37 7.89 3krmB1 LEU 557 HA -0.01 -0.06 0.34 -0.75 4.35 3.87 3krmB1 LEU 557 HB2 -0.01 0.19 0.12 -0.04 1.64 1.90 3krmB1 LEU 557 HB3 -0.00 -0.07 -0.00 -0.04 1.64 1.53 3krmB1 LEU 557 HG -0.01 0.41 -0.02 -0.04 1.64 1.98 3krmB1 LEU 557 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.84 3krmB1 LEU 557 HD23 -0.00 -0.06 -0.10 -0.04 0.89 0.68 3krmB1 ALA 558 H -0.01 0.50 -0.02 -0.55 8.40 8.32 3krmB1 ALA 558 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 3krmB1 ALA 558 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3krmB1 GLN 559 H -0.01 0.42 -0.30 -0.55 8.47 8.03 3krmB1 GLN 559 HA -0.01 0.03 0.40 -0.75 4.36 4.03 3krmB1 GLN 559 HB2 -0.01 0.11 0.11 -0.04 2.15 2.33 3krmB1 GLN 559 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 3krmB1 GLN 559 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 3krmB1 GLN 559 HG3 -0.01 0.26 -0.01 -0.04 2.39 2.59 3krmB1 GLN 559 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 3krmB1 GLN 559 HE22 -0.01 -0.00 -0.17 -0.04 7.69 7.46 3krmB1 VAL 560 H -0.01 0.45 -0.04 -0.55 8.24 8.09 3krmB1 VAL 560 HA -0.00 -0.03 0.37 -0.75 4.13 3.72 3krmB1 VAL 560 HB -0.00 0.16 0.13 -0.04 2.12 2.37 3krmB1 VAL 560 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.82 3krmB1 VAL 560 HG23 -0.00 0.04 0.09 -0.04 0.95 1.04 3krmB1 LYS 561 H -0.00 0.32 -0.52 -0.55 8.42 7.66 3krmB1 LYS 561 HA -0.00 -0.02 0.35 -0.75 4.32 3.89 3krmB1 LYS 561 HB2 -0.00 0.29 0.13 -0.04 1.87 2.24 3krmB1 LYS 561 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 3krmB1 LYS 561 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 3krmB1 LYS 561 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 3krmB1 LYS 561 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 3krmB1 LYS 561 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3krmB1 LYS 561 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 3krmB1 LYS 561 HE3 -0.00 0.16 -0.11 -0.04 2.99 3.00 3krmB1 GLN 562 H -0.00 0.57 -0.56 -0.55 8.47 7.93 3krmB1 GLN 562 HA -0.00 0.07 0.56 -0.75 4.36 4.24 3krmB1 GLN 562 HB2 -0.00 0.14 0.12 -0.04 2.15 2.36 3krmB1 GLN 562 HB3 -0.00 -0.10 0.08 -0.04 2.02 1.96 3krmB1 GLN 562 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.30 3krmB1 GLN 562 HG3 -0.00 0.05 0.01 -0.04 2.39 2.40 3krmB1 GLN 562 HE21 -0.00 -0.06 0.02 -0.04 6.97 6.88 3krmB1 GLN 562 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65