============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 1 0.840 19.675 25.385 10.198 -99.200 -91.000 PHE 14 1.000 17.643 42.095 7.589 -99.200 -91.000 TYR 15 0.840 8.533 42.340 6.663 -99.200 -91.000 TYR 31 0.840 18.249 43.259 3.025 -99.200 -91.000 TYR 57 0.840 24.746 34.005 0.790 -99.200 -91.000 TYR 75 0.840 12.270 25.095 -4.225 -99.200 -91.000 TYR 106 0.840 9.598 34.188 13.618 -99.200 -91.000 TRP 109 1.040 4.800 31.150 3.121 -99.200 -91.000 TRP6 109 1.020 2.438 31.109 3.322 -99.200 -91.000 HIS 113 0.900 2.124 39.281 -5.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2pB1 TYR 427 HA -0.00 -0.01 0.20 -0.75 4.56 3.99 3k2pB1 TYR 427 HB2 -0.00 0.11 -0.09 -0.04 3.06 3.03 3k2pB1 TYR 427 HB3 -0.00 -0.03 -0.13 -0.04 2.98 2.78 3k2pB1 TYR 427 HD2 -0.00 0.03 -0.23 -0.04 7.15 6.91 3k2pB1 TYR 427 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 3k2pB1 GLN 428 H 0.15 0.28 0.17 -0.55 8.47 8.53 3k2pB1 GLN 428 HA -0.09 0.19 0.84 -0.75 4.36 4.54 3k2pB1 GLN 428 HB2 0.01 -0.01 0.03 -0.04 2.15 2.13 3k2pB1 GLN 428 HB3 -0.03 0.05 0.02 -0.04 2.02 2.01 3k2pB1 GLN 428 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 3k2pB1 GLN 428 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 3k2pB1 GLN 428 HE21 0.02 0.03 -0.02 -0.04 6.97 6.97 3k2pB1 GLN 428 HE22 0.04 0.07 0.04 -0.04 7.69 7.81 3k2pB1 LEU 429 H 0.03 0.17 0.16 -0.55 8.37 8.19 3k2pB1 LEU 429 HA 0.10 0.26 1.03 -0.75 4.35 4.99 3k2pB1 LEU 429 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 3k2pB1 LEU 429 HB3 0.06 0.04 -0.03 -0.04 1.64 1.67 3k2pB1 LEU 429 HG 0.05 -0.08 -0.06 -0.04 1.64 1.51 3k2pB1 LEU 429 HD13 0.13 0.03 -0.16 -0.04 0.93 0.89 3k2pB1 LEU 429 HD23 0.18 0.00 -0.15 -0.04 0.89 0.88 3k2pB1 GLU 430 H 0.11 0.64 0.35 -0.55 8.60 9.16 3k2pB1 GLU 430 HA 0.07 0.04 0.51 -0.75 4.29 4.16 3k2pB1 GLU 430 HB2 0.17 -0.01 0.02 -0.04 2.09 2.22 3k2pB1 GLU 430 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 3k2pB1 GLU 430 HG2 0.07 0.08 0.02 -0.04 2.34 2.47 3k2pB1 GLU 430 HG3 0.05 -0.06 -0.07 -0.04 2.34 2.21 3k2pB1 LYS 431 H 0.07 0.10 0.19 -0.55 8.42 8.23 3k2pB1 LYS 431 HA 0.17 0.22 0.69 -0.75 4.32 4.65 3k2pB1 LYS 431 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 3k2pB1 LYS 431 HB3 0.07 -0.02 0.14 -0.04 1.79 1.94 3k2pB1 LYS 431 HG2 0.06 0.12 -0.07 -0.04 1.46 1.52 3k2pB1 LYS 431 HG3 0.04 -0.02 0.05 -0.04 1.46 1.48 3k2pB1 LYS 431 HD2 0.04 0.05 -0.01 -0.04 1.69 1.73 3k2pB1 LYS 431 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 3k2pB1 LYS 431 HE2 0.05 -0.03 0.06 -0.04 2.99 3.03 3k2pB1 LYS 431 HE3 0.07 0.01 0.07 -0.04 2.99 3.10 3k2pB1 GLU 432 H 0.03 0.08 -0.13 -0.55 8.60 8.03 3k2pB1 GLU 432 HA -0.13 0.20 0.74 -0.75 4.29 4.34 3k2pB1 GLU 432 HB2 -0.07 -0.06 -0.03 -0.04 2.09 1.90 3k2pB1 GLU 432 HB3 -0.13 0.08 0.03 -0.04 1.99 1.93 3k2pB1 GLU 432 HG2 0.00 -0.07 -0.36 -0.04 2.34 1.87 3k2pB1 GLU 432 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 3k2pB1 PRO 433 HA -0.95 0.01 0.38 -0.51 4.44 3.37 3k2pB1 PRO 433 HB2 -0.22 -0.00 -0.06 -0.04 2.28 1.97 3k2pB1 PRO 433 HB3 -0.24 0.03 -0.05 -0.04 2.02 1.72 3k2pB1 PRO 433 HG2 -0.17 0.03 0.02 -0.04 2.03 1.87 3k2pB1 PRO 433 HG3 -0.44 0.04 -0.01 -0.04 2.03 1.57 3k2pB1 PRO 433 HD2 -0.25 0.10 0.17 -0.04 3.68 3.66 3k2pB1 PRO 433 HD3 -0.50 0.19 0.08 -0.04 3.65 3.38 3k2pB1 ILE 434 H -0.12 0.10 0.05 -0.55 8.25 7.73 3k2pB1 ILE 434 HA -0.06 0.09 0.52 -0.75 4.18 3.97 3k2pB1 ILE 434 HB -0.01 -0.06 -0.01 -0.04 1.89 1.77 3k2pB1 ILE 434 HG12 0.00 0.04 -0.07 -0.04 1.49 1.43 3k2pB1 ILE 434 HG13 -0.02 0.06 -0.05 -0.04 1.21 1.16 3k2pB1 ILE 434 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 3k2pB1 ILE 434 HD13 0.05 0.02 -0.28 -0.04 0.88 0.63 3k2pB1 VAL 435 H -0.05 0.19 0.14 -0.55 8.24 7.98 3k2pB1 VAL 435 HA -0.03 0.00 0.46 -0.75 4.13 3.81 3k2pB1 VAL 435 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 3k2pB1 VAL 435 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3k2pB1 VAL 435 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 3k2pB1 GLY 436 H -0.01 0.13 0.12 -0.55 8.43 8.13 3k2pB1 GLY 436 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 3k2pB1 GLY 436 HA3 -0.00 0.19 0.81 -0.51 4.01 4.49 3k2pB1 ALA 437 H -0.00 0.39 -0.47 -0.55 8.40 7.77 3k2pB1 ALA 437 HA 0.02 0.07 0.36 -0.75 4.34 4.04 3k2pB1 ALA 437 HB3 0.01 0.02 -0.21 -0.04 1.41 1.20 3k2pB1 GLU 438 H 0.08 0.22 0.18 -0.55 8.60 8.53 3k2pB1 GLU 438 HA 0.04 0.04 0.54 -0.75 4.29 4.15 3k2pB1 GLU 438 HB2 0.09 0.07 0.13 -0.04 2.09 2.34 3k2pB1 GLU 438 HB3 0.30 0.08 0.08 -0.04 1.99 2.41 3k2pB1 GLU 438 HG2 -0.17 -0.01 -0.14 -0.04 2.34 1.98 3k2pB1 GLU 438 HG3 -0.04 -0.10 0.07 -0.04 2.34 2.23 3k2pB1 THR 439 H 0.03 0.03 0.21 -0.55 8.28 8.00 3k2pB1 THR 439 HA 0.06 0.31 0.77 -0.75 4.39 4.78 3k2pB1 THR 439 HB 0.04 -0.14 0.20 -0.04 4.32 4.38 3k2pB1 THR 439 HG23 -0.32 -0.01 -0.22 -0.04 1.22 0.63 3k2pB1 PHE 440 H 0.16 0.99 0.46 -0.55 8.34 9.39 3k2pB1 PHE 440 HA -0.04 0.16 0.85 -0.75 4.62 4.83 3k2pB1 PHE 440 HB2 -0.15 0.06 0.19 -0.04 3.15 3.22 3k2pB1 PHE 440 HB3 -0.16 -0.03 -0.04 -0.04 3.06 2.78 3k2pB1 PHE 440 HD2 -0.57 -0.02 -0.22 -0.04 7.28 6.43 3k2pB1 PHE 440 HE2 -0.64 0.00 -0.14 -0.04 7.38 6.56 3k2pB1 PHE 440 HZ -0.19 0.21 -0.14 -0.04 7.32 7.16 3k2pB1 TYR 441 H 0.25 0.84 0.41 -0.55 8.29 9.24 3k2pB1 TYR 441 HA 0.05 0.15 0.95 -0.75 4.56 4.96 3k2pB1 TYR 441 HB2 0.02 0.04 0.19 -0.04 3.06 3.26 3k2pB1 TYR 441 HB3 0.00 0.01 -0.23 -0.04 2.98 2.73 3k2pB1 TYR 441 HD2 -0.02 0.13 -0.10 -0.04 7.15 7.12 3k2pB1 TYR 441 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.72 3k2pB1 VAL 442 H 0.10 0.63 0.37 -0.55 8.24 8.80 3k2pB1 VAL 442 HA 0.19 0.32 1.11 -0.75 4.13 4.99 3k2pB1 VAL 442 HB 0.12 -0.03 0.01 -0.04 2.12 2.18 3k2pB1 VAL 442 HG13 0.15 0.02 -0.21 -0.04 0.97 0.89 3k2pB1 VAL 442 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 3k2pB1 ASP 443 H 0.10 0.69 0.35 -0.55 8.40 8.99 3k2pB1 ASP 443 HA 0.05 -0.10 0.20 -0.75 4.63 4.03 3k2pB1 ASP 443 HB2 0.02 0.09 -0.06 -0.04 2.71 2.73 3k2pB1 ASP 443 HB3 0.02 0.08 -0.16 -0.04 2.70 2.59 3k2pB1 GLY 444 H 0.04 0.09 0.15 -0.55 8.43 8.16 3k2pB1 GLY 444 HA2 0.03 0.32 0.38 -0.51 4.01 4.23 3k2pB1 GLY 444 HA3 0.03 -0.08 0.28 -0.51 4.01 3.73 3k2pB1 ALA 445 H 0.02 0.67 0.23 -0.55 8.40 8.76 3k2pB1 ALA 445 HA 0.02 0.00 0.49 -0.75 4.34 4.10 3k2pB1 ALA 445 HB3 0.02 0.08 -0.14 -0.04 1.41 1.33 3k2pB1 ALA 446 H 0.01 0.12 0.09 -0.55 8.40 8.07 3k2pB1 ALA 446 HA 0.00 0.34 0.73 -0.75 4.34 4.67 3k2pB1 ALA 446 HB3 -0.01 -0.02 -0.40 -0.04 1.41 0.95 3k2pB1 ASN 447 H 0.00 0.83 0.16 -0.55 8.53 8.97 3k2pB1 ASN 447 HA 0.00 0.11 0.83 -0.75 4.76 4.94 3k2pB1 ASN 447 HB2 0.00 0.25 0.16 -0.04 2.88 3.25 3k2pB1 ASN 447 HB3 0.00 -0.08 0.29 -0.04 2.79 2.96 3k2pB1 ASN 447 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.02 3k2pB1 ASN 447 HD22 0.00 0.28 0.11 -0.04 7.74 8.08 3k2pB1 ARG 448 H -0.00 0.23 0.17 -0.55 8.46 8.31 3k2pB1 ARG 448 HA -0.00 0.04 0.30 -0.75 4.34 3.92 3k2pB1 ARG 448 HB2 -0.00 -0.02 0.22 -0.04 1.90 2.05 3k2pB1 ARG 448 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 3k2pB1 ARG 448 HG2 -0.01 -0.02 0.09 -0.04 1.67 1.69 3k2pB1 ARG 448 HG3 -0.00 0.01 0.10 -0.04 1.67 1.73 3k2pB1 ARG 448 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 3k2pB1 ARG 448 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 3k2pB1 GLU 449 H -0.00 0.04 -0.05 -0.55 8.60 8.04 3k2pB1 GLU 449 HA -0.00 0.13 0.39 -0.75 4.29 4.06 3k2pB1 GLU 449 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3k2pB1 GLU 449 HB3 -0.00 0.07 0.07 -0.04 1.99 2.08 3k2pB1 GLU 449 HG2 -0.00 -0.12 0.12 -0.04 2.34 2.30 3k2pB1 GLU 449 HG3 -0.00 0.06 0.06 -0.04 2.34 2.41 3k2pB1 THR 450 H -0.00 -0.01 -0.09 -0.55 8.28 7.63 3k2pB1 THR 450 HA -0.00 0.16 0.45 -0.75 4.39 4.24 3k2pB1 THR 450 HB -0.00 0.03 0.10 -0.04 4.32 4.41 3k2pB1 THR 450 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 3k2pB1 LYS 451 H -0.00 0.58 -0.12 -0.55 8.42 8.32 3k2pB1 LYS 451 HA -0.00 0.14 0.34 -0.75 4.32 4.05 3k2pB1 LYS 451 HB2 -0.00 0.14 0.24 -0.04 1.87 2.21 3k2pB1 LYS 451 HB3 -0.00 -0.26 0.31 -0.04 1.79 1.80 3k2pB1 LYS 451 HG2 -0.00 0.22 -0.13 -0.04 1.46 1.51 3k2pB1 LYS 451 HG3 -0.00 0.06 -0.18 -0.04 1.46 1.30 3k2pB1 LYS 451 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 3k2pB1 LYS 451 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3k2pB1 LYS 451 HE2 -0.00 -0.18 0.02 -0.04 2.99 2.78 3k2pB1 LYS 451 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 3k2pB1 LEU 452 H -0.00 -0.01 -0.29 -0.55 8.37 7.52 3k2pB1 LEU 452 HA 0.00 0.24 0.99 -0.75 4.35 4.83 3k2pB1 LEU 452 HB2 0.00 -0.08 0.11 -0.04 1.64 1.63 3k2pB1 LEU 452 HB3 0.00 0.13 0.08 -0.04 1.64 1.81 3k2pB1 LEU 452 HG 0.00 0.04 -0.08 -0.04 1.64 1.56 3k2pB1 LEU 452 HD13 0.00 -0.00 0.04 -0.04 0.93 0.92 3k2pB1 LEU 452 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 3k2pB1 GLY 453 H 0.00 1.01 0.37 -0.55 8.43 9.27 3k2pB1 GLY 453 HA2 0.00 0.17 0.75 -0.51 4.01 4.42 3k2pB1 GLY 453 HA3 0.00 -0.08 0.36 -0.51 4.01 3.78 3k2pB1 LYS 454 H 0.01 0.52 0.40 -0.55 8.42 8.79 3k2pB1 LYS 454 HA 0.01 0.26 0.86 -0.75 4.32 4.69 3k2pB1 LYS 454 HB2 0.00 0.22 0.17 -0.04 1.87 2.22 3k2pB1 LYS 454 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 3k2pB1 LYS 454 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.35 3k2pB1 LYS 454 HG3 0.00 -0.06 -0.39 -0.04 1.46 0.97 3k2pB1 LYS 454 HD2 -0.00 0.19 -0.14 -0.04 1.69 1.70 3k2pB1 LYS 454 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.57 3k2pB1 LYS 454 HE2 -0.01 -0.10 -0.09 -0.04 2.99 2.76 3k2pB1 LYS 454 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 3k2pB1 ALA 455 H 0.02 0.57 0.36 -0.55 8.40 8.80 3k2pB1 ALA 455 HA 0.03 0.21 0.95 -0.75 4.34 4.78 3k2pB1 ALA 455 HB3 0.05 -0.04 0.05 -0.04 1.41 1.44 3k2pB1 GLY 456 H 0.06 0.51 0.45 -0.55 8.43 8.90 3k2pB1 GLY 456 HA2 -0.05 0.06 0.56 -0.51 4.01 4.08 3k2pB1 GLY 456 HA3 -0.04 0.10 0.47 -0.51 4.01 4.02 3k2pB1 TYR 457 H -0.30 0.63 0.44 -0.55 8.29 8.52 3k2pB1 TYR 457 HA 0.08 0.31 0.78 -0.75 4.56 4.97 3k2pB1 TYR 457 HB2 0.18 0.01 -0.04 -0.04 3.06 3.17 3k2pB1 TYR 457 HB3 0.16 0.02 -0.15 -0.04 2.98 2.97 3k2pB1 TYR 457 HD2 0.03 0.01 -0.53 -0.04 7.15 6.62 3k2pB1 TYR 457 HE2 0.03 0.01 -0.40 -0.04 6.85 6.45 3k2pB1 VAL 458 H 0.25 0.57 0.38 -0.55 8.24 8.89 3k2pB1 VAL 458 HA 0.07 0.24 0.71 -0.75 4.13 4.39 3k2pB1 VAL 458 HB 0.06 -0.03 0.10 -0.04 2.12 2.20 3k2pB1 VAL 458 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.88 3k2pB1 VAL 458 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.81 3k2pB1 THR 459 H -0.01 0.65 0.28 -0.55 8.28 8.65 3k2pB1 THR 459 HA -0.01 0.36 1.10 -0.75 4.39 5.09 3k2pB1 THR 459 HB -0.37 -0.00 0.19 -0.04 4.32 4.10 3k2pB1 THR 459 HG23 -1.28 0.05 -0.18 -0.04 1.22 -0.24 3k2pB1 ASN 460 H 0.01 0.34 0.30 -0.55 8.53 8.64 3k2pB1 ASN 460 HA 0.02 0.10 0.47 -0.75 4.76 4.60 3k2pB1 ASN 460 HB2 0.05 0.04 0.18 -0.04 2.88 3.10 3k2pB1 ASN 460 HB3 0.15 -0.01 0.15 -0.04 2.79 3.04 3k2pB1 ASN 460 HD21 0.03 0.08 0.05 -0.04 7.03 7.15 3k2pB1 ASN 460 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 3k2pB1 LYS 461 H -0.07 -0.03 -0.37 -0.55 8.42 7.40 3k2pB1 LYS 461 HA -0.02 0.25 0.81 -0.75 4.32 4.61 3k2pB1 LYS 461 HB2 -0.06 -0.06 0.09 -0.04 1.87 1.80 3k2pB1 LYS 461 HB3 -0.02 0.07 0.13 -0.04 1.79 1.92 3k2pB1 LYS 461 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 3k2pB1 LYS 461 HG3 -0.01 -0.10 -0.09 -0.04 1.46 1.22 3k2pB1 LYS 461 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3k2pB1 LYS 461 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 3k2pB1 LYS 461 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 3k2pB1 LYS 461 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 3k2pB1 GLY 462 H -0.03 0.41 -0.22 -0.55 8.43 8.04 3k2pB1 GLY 462 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 3k2pB1 GLY 462 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 3k2pB1 ARG 463 H -0.05 -0.11 -0.29 -0.55 8.46 7.46 3k2pB1 ARG 463 HA 0.02 0.17 0.69 -0.75 4.34 4.46 3k2pB1 ARG 463 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 3k2pB1 ARG 463 HB3 -0.15 -0.12 -0.00 -0.04 1.80 1.49 3k2pB1 ARG 463 HG2 0.31 0.01 -0.13 -0.04 1.67 1.81 3k2pB1 ARG 463 HG3 0.10 0.04 0.05 -0.04 1.67 1.82 3k2pB1 ARG 463 HD2 0.04 -0.04 -0.12 -0.04 3.22 3.07 3k2pB1 ARG 463 HD3 0.20 0.11 -0.01 -0.04 3.22 3.48 3k2pB1 GLN 464 H 0.03 0.29 0.18 -0.55 8.47 8.43 3k2pB1 GLN 464 HA -0.10 0.14 0.56 -0.75 4.36 4.20 3k2pB1 GLN 464 HB2 -0.07 -0.03 -0.06 -0.04 2.15 1.94 3k2pB1 GLN 464 HB3 -0.13 0.05 0.04 -0.04 2.02 1.94 3k2pB1 GLN 464 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.36 3k2pB1 GLN 464 HG3 -0.03 0.04 -0.54 -0.04 2.39 1.82 3k2pB1 GLN 464 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 3k2pB1 GLN 464 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 3k2pB1 LYS 465 H -0.75 0.52 0.29 -0.55 8.42 7.93 3k2pB1 LYS 465 HA -0.21 0.10 0.55 -0.75 4.32 4.01 3k2pB1 LYS 465 HB2 -0.32 0.09 -0.12 -0.04 1.87 1.48 3k2pB1 LYS 465 HB3 -0.82 -0.08 -0.01 -0.04 1.79 0.83 3k2pB1 LYS 465 HG2 -0.09 -0.05 -0.22 -0.04 1.46 1.05 3k2pB1 LYS 465 HG3 -0.10 0.06 -0.01 -0.04 1.46 1.37 3k2pB1 LYS 465 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 3k2pB1 LYS 465 HD3 0.08 -0.01 -0.08 -0.04 1.68 1.62 3k2pB1 LYS 465 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3k2pB1 LYS 465 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 3k2pB1 VAL 466 H -0.11 0.30 0.16 -0.55 8.24 8.04 3k2pB1 VAL 466 HA -0.07 0.22 0.77 -0.75 4.13 4.30 3k2pB1 VAL 466 HB -0.05 -0.02 0.05 -0.04 2.12 2.06 3k2pB1 VAL 466 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.80 3k2pB1 VAL 466 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 3k2pB1 VAL 467 H -0.01 0.67 0.36 -0.55 8.24 8.71 3k2pB1 VAL 467 HA -0.01 0.20 0.88 -0.75 4.13 4.45 3k2pB1 VAL 467 HB 0.02 -0.10 0.04 -0.04 2.12 2.04 3k2pB1 VAL 467 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 3k2pB1 VAL 467 HG23 0.01 0.00 -0.19 -0.04 0.95 0.72 3k2pB1 PRO 468 HA 0.00 0.23 0.85 -0.51 4.44 5.02 3k2pB1 PRO 468 HB2 0.00 0.01 0.01 -0.04 2.28 2.27 3k2pB1 PRO 468 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 3k2pB1 PRO 468 HG2 0.01 -0.01 0.15 -0.04 2.03 2.14 3k2pB1 PRO 468 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3k2pB1 PRO 468 HD2 0.01 0.07 0.26 -0.04 3.68 3.97 3k2pB1 PRO 468 HD3 -0.00 0.18 0.17 -0.04 3.65 3.96 3k2pB1 LEU 469 H 0.01 1.16 0.40 -0.55 8.37 9.39 3k2pB1 LEU 469 HA 0.01 0.25 1.07 -0.75 4.35 4.93 3k2pB1 LEU 469 HB2 0.01 -0.13 -0.22 -0.04 1.64 1.26 3k2pB1 LEU 469 HB3 0.01 0.04 -0.14 -0.04 1.64 1.50 3k2pB1 LEU 469 HG 0.02 0.04 -0.72 -0.04 1.64 0.94 3k2pB1 LEU 469 HD13 0.02 -0.04 -0.34 -0.04 0.93 0.54 3k2pB1 LEU 469 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 3k2pB1 THR 470 H 0.01 0.21 0.14 -0.55 8.28 8.09 3k2pB1 THR 470 HA 0.00 0.10 0.77 -0.75 4.39 4.51 3k2pB1 THR 470 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 3k2pB1 THR 470 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 3k2pB1 ASN 471 H -0.00 0.35 0.21 -0.55 8.53 8.54 3k2pB1 ASN 471 HA -0.00 0.01 0.44 -0.75 4.76 4.45 3k2pB1 ASN 471 HB2 -0.00 -0.01 -0.06 -0.04 2.88 2.78 3k2pB1 ASN 471 HB3 -0.00 0.13 -0.37 -0.04 2.79 2.51 3k2pB1 ASN 471 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 3k2pB1 ASN 471 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 3k2pB1 THR 472 H -0.00 0.35 0.23 -0.55 8.28 8.31 3k2pB1 THR 472 HA -0.01 0.09 0.69 -0.75 4.39 4.41 3k2pB1 THR 472 HB -0.00 0.19 -0.60 -0.04 4.32 3.87 3k2pB1 THR 472 HG23 -0.00 0.02 -0.49 -0.04 1.22 0.71 3k2pB1 THR 473 H -0.02 0.18 0.18 -0.55 8.28 8.07 3k2pB1 THR 473 HA -0.02 0.28 0.73 -0.75 4.39 4.63 3k2pB1 THR 473 HB -0.06 -0.07 0.07 -0.04 4.32 4.22 3k2pB1 THR 473 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.07 3k2pB1 ASN 474 H -0.04 0.27 0.10 -0.55 8.53 8.32 3k2pB1 ASN 474 HA -0.02 0.13 0.25 -0.75 4.76 4.37 3k2pB1 ASN 474 HB2 -0.04 0.03 0.08 -0.04 2.88 2.91 3k2pB1 ASN 474 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 3k2pB1 ASN 474 HD21 -0.00 0.24 0.09 -0.04 7.03 7.32 3k2pB1 ASN 474 HD22 -0.01 -0.05 0.08 -0.04 7.74 7.71 3k2pB1 GLN 475 H -0.14 0.12 -0.25 -0.55 8.47 7.66 3k2pB1 GLN 475 HA -0.17 0.07 0.41 -0.75 4.36 3.92 3k2pB1 GLN 475 HB2 -0.40 0.02 0.04 -0.04 2.15 1.77 3k2pB1 GLN 475 HB3 -0.77 0.07 -0.06 -0.04 2.02 1.22 3k2pB1 GLN 475 HG2 -1.93 0.08 -0.01 -0.04 2.40 0.49 3k2pB1 GLN 475 HG3 -0.48 -0.05 -0.01 -0.04 2.39 1.80 3k2pB1 GLN 475 HE21 -0.09 0.07 0.00 -0.04 6.97 6.91 3k2pB1 GLN 475 HE22 -0.18 0.00 -0.00 -0.04 7.69 7.47 3k2pB1 LYS 476 H -0.07 0.07 -0.19 -0.55 8.42 7.68 3k2pB1 LYS 476 HA 0.00 0.08 0.47 -0.75 4.32 4.12 3k2pB1 LYS 476 HB2 -0.02 -0.15 0.17 -0.04 1.87 1.82 3k2pB1 LYS 476 HB3 -0.01 0.13 0.00 -0.04 1.79 1.88 3k2pB1 LYS 476 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 3k2pB1 LYS 476 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 3k2pB1 LYS 476 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.62 3k2pB1 LYS 476 HD3 -0.01 0.15 0.07 -0.04 1.68 1.86 3k2pB1 LYS 476 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 3k2pB1 LYS 476 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 3k2pB1 THR 477 H -0.02 0.34 -0.36 -0.55 8.28 7.69 3k2pB1 THR 477 HA 0.02 0.13 0.19 -0.75 4.39 3.97 3k2pB1 THR 477 HB 0.02 0.21 0.10 -0.04 4.32 4.61 3k2pB1 THR 477 HG23 0.00 0.08 -0.23 -0.04 1.22 1.03 3k2pB1 GLU 478 H 0.01 0.20 -0.45 -0.55 8.60 7.82 3k2pB1 GLU 478 HA 0.06 0.06 0.32 -0.75 4.29 3.97 3k2pB1 GLU 478 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 3k2pB1 GLU 478 HB3 0.08 -0.08 0.04 -0.04 1.99 1.99 3k2pB1 GLU 478 HG2 0.02 0.34 0.09 -0.04 2.34 2.74 3k2pB1 GLU 478 HG3 0.03 -0.11 -0.00 -0.04 2.34 2.22 3k2pB1 LEU 479 H 0.05 0.39 -0.14 -0.55 8.37 8.13 3k2pB1 LEU 479 HA 0.07 0.07 0.49 -0.75 4.35 4.23 3k2pB1 LEU 479 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 3k2pB1 LEU 479 HB3 0.04 0.02 -0.11 -0.04 1.64 1.55 3k2pB1 LEU 479 HG 0.08 -0.03 -0.07 -0.04 1.64 1.57 3k2pB1 LEU 479 HD13 0.08 0.00 -0.03 -0.04 0.93 0.95 3k2pB1 LEU 479 HD23 0.21 -0.03 -0.09 -0.04 0.89 0.94 3k2pB1 GLN 480 H 0.05 0.62 -0.12 -0.55 8.47 8.46 3k2pB1 GLN 480 HA 0.10 0.05 0.50 -0.75 4.36 4.26 3k2pB1 GLN 480 HB2 0.04 0.10 0.07 -0.04 2.15 2.31 3k2pB1 GLN 480 HB3 0.06 0.05 0.03 -0.04 2.02 2.12 3k2pB1 GLN 480 HG2 0.06 0.02 -0.12 -0.04 2.40 2.32 3k2pB1 GLN 480 HG3 0.12 -0.00 -0.14 -0.04 2.39 2.32 3k2pB1 GLN 480 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.83 3k2pB1 GLN 480 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 3k2pB1 ALA 481 H 0.08 0.43 -0.28 -0.55 8.40 8.08 3k2pB1 ALA 481 HA 0.13 0.03 0.36 -0.75 4.34 4.11 3k2pB1 ALA 481 HB3 0.10 0.09 0.20 -0.04 1.41 1.75 3k2pB1 ILE 482 H 0.09 0.37 -0.19 -0.55 8.25 7.97 3k2pB1 ILE 482 HA 0.04 0.04 0.50 -0.75 4.18 4.01 3k2pB1 ILE 482 HB 0.07 0.07 0.10 -0.04 1.89 2.08 3k2pB1 ILE 482 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.44 3k2pB1 ILE 482 HG13 0.07 0.05 0.04 -0.04 1.21 1.32 3k2pB1 ILE 482 HG23 0.00 0.01 -0.20 -0.04 0.93 0.71 3k2pB1 ILE 482 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.76 3k2pB1 TYR 483 H 0.19 0.48 -0.22 -0.55 8.29 8.19 3k2pB1 TYR 483 HA -0.03 0.04 0.42 -0.75 4.56 4.23 3k2pB1 TYR 483 HB2 -0.00 -0.00 0.08 -0.04 3.06 3.10 3k2pB1 TYR 483 HB3 0.02 0.19 0.14 -0.04 2.98 3.28 3k2pB1 TYR 483 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 3k2pB1 TYR 483 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 3k2pB1 LEU 484 H 0.13 0.42 -0.31 -0.55 8.37 8.07 3k2pB1 LEU 484 HA -0.05 0.02 0.30 -0.75 4.35 3.87 3k2pB1 LEU 484 HB2 0.20 0.10 0.05 -0.04 1.64 1.95 3k2pB1 LEU 484 HB3 0.36 -0.03 -0.22 -0.04 1.64 1.71 3k2pB1 LEU 484 HG 0.09 -0.01 -0.11 -0.04 1.64 1.57 3k2pB1 LEU 484 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 3k2pB1 LEU 484 HD23 0.08 -0.02 -0.28 -0.04 0.89 0.63 3k2pB1 ALA 485 H 0.07 0.50 -0.18 -0.55 8.40 8.24 3k2pB1 ALA 485 HA -0.48 0.02 0.43 -0.75 4.34 3.55 3k2pB1 ALA 485 HB3 -0.17 -0.00 0.01 -0.04 1.41 1.21 3k2pB1 LEU 486 H -0.18 0.49 -0.25 -0.55 8.37 7.89 3k2pB1 LEU 486 HA -0.30 0.06 0.40 -0.75 4.35 3.75 3k2pB1 LEU 486 HB2 -0.15 0.05 0.13 -0.04 1.64 1.62 3k2pB1 LEU 486 HB3 -0.15 0.02 -0.06 -0.04 1.64 1.41 3k2pB1 LEU 486 HG -0.13 0.03 -0.05 -0.04 1.64 1.45 3k2pB1 LEU 486 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.71 3k2pB1 LEU 486 HD23 -0.15 0.00 -0.13 -0.04 0.89 0.58 3k2pB1 GLN 487 H -0.30 0.64 -0.08 -0.55 8.47 8.18 3k2pB1 GLN 487 HA -0.22 -0.01 0.36 -0.75 4.36 3.74 3k2pB1 GLN 487 HB2 -0.22 0.09 0.16 -0.04 2.15 2.13 3k2pB1 GLN 487 HB3 -0.14 -0.05 -0.20 -0.04 2.02 1.59 3k2pB1 GLN 487 HG2 -0.35 -0.05 0.01 -0.04 2.40 1.98 3k2pB1 GLN 487 HG3 -0.92 0.09 0.01 -0.04 2.39 1.53 3k2pB1 GLN 487 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.72 3k2pB1 GLN 487 HE22 -1.86 -0.00 -0.16 -0.04 7.69 5.62 3k2pB1 ASP 488 H -0.15 0.43 -0.36 -0.55 8.40 7.77 3k2pB1 ASP 488 HA -0.02 0.12 0.66 -0.75 4.63 4.64 3k2pB1 ASP 488 HB2 0.08 0.06 -0.00 -0.04 2.71 2.81 3k2pB1 ASP 488 HB3 0.19 -0.08 0.14 -0.04 2.70 2.91 3k2pB1 SER 489 H -0.24 0.38 -0.57 -0.55 8.46 7.49 3k2pB1 SER 489 HA -0.11 0.09 0.39 -0.75 4.49 4.10 3k2pB1 SER 489 HB2 -0.30 -0.03 -0.07 -0.04 3.95 3.51 3k2pB1 SER 489 HB3 -1.15 -0.08 -0.01 -0.04 3.93 2.65 3k2pB1 GLY 490 H -0.11 0.29 0.09 -0.55 8.43 8.15 3k2pB1 GLY 490 HA2 -0.03 -0.00 0.50 -0.51 4.01 3.98 3k2pB1 GLY 490 HA3 -0.02 0.09 0.13 -0.51 4.01 3.70 3k2pB1 LEU 491 H -0.02 0.10 0.18 -0.55 8.37 8.09 3k2pB1 LEU 491 HA -0.04 0.20 0.49 -0.75 4.35 4.24 3k2pB1 LEU 491 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.70 3k2pB1 LEU 491 HB3 -0.01 -0.07 0.18 -0.04 1.64 1.70 3k2pB1 LEU 491 HG -0.02 -0.05 0.08 -0.04 1.64 1.61 3k2pB1 LEU 491 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3k2pB1 LEU 491 HD23 -0.02 0.05 0.04 -0.04 0.89 0.92 3k2pB1 GLU 492 H -0.02 0.05 -0.05 -0.55 8.60 8.03 3k2pB1 GLU 492 HA -0.02 0.45 0.98 -0.75 4.29 4.96 3k2pB1 GLU 492 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 3k2pB1 GLU 492 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 3k2pB1 GLU 492 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 3k2pB1 GLU 492 HG3 -0.00 -0.08 -0.15 -0.04 2.34 2.06 3k2pB1 VAL 493 H -0.01 0.49 0.25 -0.55 8.24 8.42 3k2pB1 VAL 493 HA -0.00 0.11 0.78 -0.75 4.13 4.26 3k2pB1 VAL 493 HB -0.18 0.13 -0.38 -0.04 2.12 1.65 3k2pB1 VAL 493 HG13 -0.14 0.00 -0.08 -0.04 0.97 0.72 3k2pB1 VAL 493 HG23 -0.34 0.01 -0.16 -0.04 0.95 0.42 3k2pB1 ASN 494 H 0.07 0.59 0.21 -0.55 8.53 8.86 3k2pB1 ASN 494 HA 0.22 0.16 0.86 -0.75 4.76 5.24 3k2pB1 ASN 494 HB2 0.06 0.00 0.01 -0.04 2.88 2.91 3k2pB1 ASN 494 HB3 0.16 -0.02 -0.04 -0.04 2.79 2.85 3k2pB1 ASN 494 HD21 -0.04 0.17 -0.14 -0.04 7.03 6.99 3k2pB1 ASN 494 HD22 0.01 0.03 -0.20 -0.04 7.74 7.54 3k2pB1 ILE 495 H -0.01 0.96 0.36 -0.55 8.25 9.02 3k2pB1 ILE 495 HA -0.03 0.28 0.99 -0.75 4.18 4.66 3k2pB1 ILE 495 HB -0.07 -0.00 0.14 -0.04 1.89 1.92 3k2pB1 ILE 495 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.21 3k2pB1 ILE 495 HG13 -0.10 -0.05 -0.43 -0.04 1.21 0.59 3k2pB1 ILE 495 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 3k2pB1 ILE 495 HD13 -0.13 0.01 -0.14 -0.04 0.88 0.58 3k2pB1 VAL 496 H -0.19 0.62 0.26 -0.55 8.24 8.37 3k2pB1 VAL 496 HA -0.08 0.34 0.89 -0.75 4.13 4.53 3k2pB1 VAL 496 HB -0.07 0.05 0.01 -0.04 2.12 2.06 3k2pB1 VAL 496 HG13 -0.47 -0.01 -0.20 -0.04 0.97 0.26 3k2pB1 VAL 496 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.80 3k2pB1 THR 497 H 0.00 0.63 0.28 -0.55 8.28 8.65 3k2pB1 THR 497 HA 0.03 0.24 1.01 -0.75 4.39 4.92 3k2pB1 THR 497 HB 0.19 -0.20 -0.40 -0.04 4.32 3.87 3k2pB1 THR 497 HG23 0.10 -0.00 0.05 -0.04 1.22 1.32 3k2pB1 ASP 498 H 0.01 0.19 0.15 -0.55 8.40 8.20 3k2pB1 ASP 498 HA -0.58 0.38 1.03 -0.75 4.63 4.71 3k2pB1 ASP 498 HB2 -0.13 -0.15 0.26 -0.04 2.71 2.66 3k2pB1 ASP 498 HB3 -0.25 0.05 -0.08 -0.04 2.70 2.39 3k2pB1 SER 499 H 0.20 0.11 -0.06 -0.55 8.46 8.17 3k2pB1 SER 499 HA 0.25 0.12 0.82 -0.75 4.49 4.93 3k2pB1 SER 499 HB2 0.12 0.09 0.07 -0.04 3.95 4.19 3k2pB1 SER 499 HB3 0.15 0.09 0.15 -0.04 3.93 4.28 3k2pB1 GLN 500 H 0.24 0.31 0.17 -0.55 8.47 8.64 3k2pB1 GLN 500 HA -0.19 0.14 0.44 -0.75 4.36 4.00 3k2pB1 GLN 500 HB2 0.02 -0.03 0.14 -0.04 2.15 2.23 3k2pB1 GLN 500 HB3 -0.12 0.06 -0.02 -0.04 2.02 1.90 3k2pB1 GLN 500 HG2 -0.57 0.02 -0.01 -0.04 2.40 1.80 3k2pB1 GLN 500 HG3 -0.29 0.04 0.02 -0.04 2.39 2.13 3k2pB1 GLN 500 HE21 -0.97 0.06 -0.05 -0.04 6.97 5.96 3k2pB1 GLN 500 HE22 -2.93 -0.01 -0.10 -0.04 7.69 4.60 3k2pB1 TYR 501 H 0.21 0.03 -0.16 -0.55 8.29 7.82 3k2pB1 TYR 501 HA -0.01 0.16 0.34 -0.75 4.56 4.30 3k2pB1 TYR 501 HB2 0.02 0.03 0.07 -0.04 3.06 3.15 3k2pB1 TYR 501 HB3 0.04 -0.10 0.06 -0.04 2.98 2.93 3k2pB1 TYR 501 HD2 0.01 0.02 -0.17 -0.04 7.15 6.98 3k2pB1 TYR 501 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 3k2pB1 ALA 502 H 0.23 0.00 -0.19 -0.55 8.40 7.89 3k2pB1 ALA 502 HA 0.12 0.10 0.48 -0.75 4.34 4.28 3k2pB1 ALA 502 HB3 0.13 0.02 -0.03 -0.04 1.41 1.49 3k2pB1 LEU 503 H 0.10 0.44 -0.27 -0.55 8.37 8.09 3k2pB1 LEU 503 HA 0.04 0.06 0.26 -0.75 4.35 3.95 3k2pB1 LEU 503 HB2 0.10 0.05 0.02 -0.04 1.64 1.77 3k2pB1 LEU 503 HB3 -0.05 0.07 0.07 -0.04 1.64 1.69 3k2pB1 LEU 503 HG -0.02 0.02 -0.14 -0.04 1.64 1.47 3k2pB1 LEU 503 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 3k2pB1 LEU 503 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 3k2pB1 GLY 504 H -0.04 0.44 -0.27 -0.55 8.43 8.01 3k2pB1 GLY 504 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 3k2pB1 GLY 504 HA3 -0.09 0.03 0.27 -0.51 4.01 3.70 3k2pB1 ILE 505 H -0.07 0.33 -0.20 -0.55 8.25 7.76 3k2pB1 ILE 505 HA -0.06 0.03 0.29 -0.75 4.18 3.68 3k2pB1 ILE 505 HB -0.02 0.04 0.13 -0.04 1.89 2.01 3k2pB1 ILE 505 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.33 3k2pB1 ILE 505 HG13 -0.24 0.04 0.04 -0.04 1.21 1.01 3k2pB1 ILE 505 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 3k2pB1 ILE 505 HD13 -0.08 -0.05 -0.06 -0.04 0.88 0.66 3k2pB1 ILE 506 H 0.02 0.45 -0.22 -0.55 8.25 7.95 3k2pB1 ILE 506 HA 0.12 0.08 0.33 -0.75 4.18 3.96 3k2pB1 ILE 506 HB 0.04 0.04 0.05 -0.04 1.89 1.97 3k2pB1 ILE 506 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.38 3k2pB1 ILE 506 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.06 3k2pB1 ILE 506 HG23 0.05 0.01 -0.13 -0.04 0.93 0.81 3k2pB1 ILE 506 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3k2pB1 GLN 507 H 0.02 0.67 -0.00 -0.55 8.47 8.61 3k2pB1 GLN 507 HA 0.03 0.07 0.49 -0.75 4.36 4.20 3k2pB1 GLN 507 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.13 3k2pB1 GLN 507 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 3k2pB1 GLN 507 HG2 0.01 0.00 0.00 -0.04 2.40 2.37 3k2pB1 GLN 507 HG3 0.00 0.08 0.05 -0.04 2.39 2.48 3k2pB1 GLN 507 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 3k2pB1 GLN 507 HE22 -0.01 0.08 0.01 -0.04 7.69 7.72 3k2pB1 ALA 508 H 0.00 0.29 -0.56 -0.55 8.40 7.59 3k2pB1 ALA 508 HA -0.03 0.03 0.42 -0.75 4.34 4.00 3k2pB1 ALA 508 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 3k2pB1 GLN 509 H 0.03 0.36 -0.46 -0.55 8.47 7.86 3k2pB1 GLN 509 HA -0.09 0.06 0.29 -0.75 4.36 3.86 3k2pB1 GLN 509 HB2 -0.18 -0.00 0.03 -0.04 2.15 1.96 3k2pB1 GLN 509 HB3 -0.44 0.05 0.11 -0.04 2.02 1.70 3k2pB1 GLN 509 HG2 -0.68 0.04 -0.02 -0.04 2.40 1.69 3k2pB1 GLN 509 HG3 -0.16 0.05 -0.16 -0.04 2.39 2.08 3k2pB1 GLN 509 HE21 -0.15 -0.14 0.12 -0.04 6.97 6.75 3k2pB1 GLN 509 HE22 -0.38 0.44 0.22 -0.04 7.69 7.93 3k2pB1 PRO 510 HA -0.00 0.08 0.53 -0.51 4.44 4.53 3k2pB1 PRO 510 HB2 0.03 0.00 -0.18 -0.04 2.28 2.09 3k2pB1 PRO 510 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 3k2pB1 PRO 510 HG2 0.09 -0.01 -0.15 -0.04 2.03 1.92 3k2pB1 PRO 510 HG3 0.04 -0.07 -0.08 -0.04 2.03 1.87 3k2pB1 PRO 510 HD2 0.19 0.08 0.10 -0.04 3.68 4.01 3k2pB1 PRO 510 HD3 0.05 0.20 -0.05 -0.04 3.65 3.81 3k2pB1 ASP 511 H 0.00 0.07 0.17 -0.55 8.40 8.10 3k2pB1 ASP 511 HA 0.04 0.24 0.81 -0.75 4.63 4.97 3k2pB1 ASP 511 HB2 0.00 -0.08 0.15 -0.04 2.71 2.75 3k2pB1 ASP 511 HB3 0.01 -0.02 0.06 -0.04 2.70 2.70 3k2pB1 LYS 512 H 0.01 0.16 0.10 -0.55 8.42 8.13 3k2pB1 LYS 512 HA 0.02 0.21 0.83 -0.75 4.32 4.63 3k2pB1 LYS 512 HB2 0.01 0.01 -0.27 -0.04 1.87 1.57 3k2pB1 LYS 512 HB3 0.00 -0.04 -0.13 -0.04 1.79 1.58 3k2pB1 LYS 512 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 3k2pB1 LYS 512 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 3k2pB1 LYS 512 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 3k2pB1 LYS 512 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 3k2pB1 LYS 512 HE2 0.00 -0.04 -0.15 -0.04 2.99 2.75 3k2pB1 LYS 512 HE3 0.00 0.07 -0.16 -0.04 2.99 2.86 3k2pB1 SER 513 H 0.01 0.25 0.12 -0.55 8.46 8.29 3k2pB1 SER 513 HA 0.00 0.18 0.77 -0.75 4.49 4.68 3k2pB1 SER 513 HB2 0.01 0.15 -0.11 -0.04 3.95 3.95 3k2pB1 SER 513 HB3 0.00 0.04 -0.03 -0.04 3.93 3.89 3k2pB1 GLU 514 H -0.00 0.16 0.12 -0.55 8.60 8.33 3k2pB1 GLU 514 HA -0.00 0.18 0.66 -0.75 4.29 4.37 3k2pB1 GLU 514 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 3k2pB1 GLU 514 HB3 0.00 0.01 -0.00 -0.04 1.99 1.95 3k2pB1 GLU 514 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3k2pB1 GLU 514 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3k2pB1 SER 515 H 0.00 0.03 -0.12 -0.55 8.46 7.82 3k2pB1 SER 515 HA -0.00 0.15 0.59 -0.75 4.49 4.47 3k2pB1 SER 515 HB2 0.01 0.10 0.06 -0.04 3.95 4.08 3k2pB1 SER 515 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 3k2pB1 GLU 516 H -0.02 0.23 0.17 -0.55 8.60 8.43 3k2pB1 GLU 516 HA -0.03 0.14 0.34 -0.75 4.29 3.99 3k2pB1 GLU 516 HB2 -0.02 0.10 0.12 -0.04 2.09 2.24 3k2pB1 GLU 516 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 3k2pB1 GLU 516 HG2 -0.07 -0.00 -0.22 -0.04 2.34 2.00 3k2pB1 GLU 516 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 3k2pB1 LEU 517 H -0.06 0.07 -0.12 -0.55 8.37 7.71 3k2pB1 LEU 517 HA -0.22 0.14 0.36 -0.75 4.35 3.87 3k2pB1 LEU 517 HB2 -0.07 0.01 0.07 -0.04 1.64 1.61 3k2pB1 LEU 517 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 3k2pB1 LEU 517 HG -0.10 0.05 -0.04 -0.04 1.64 1.52 3k2pB1 LEU 517 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3k2pB1 LEU 517 HD23 -0.22 0.02 -0.15 -0.04 0.89 0.50 3k2pB1 VAL 518 H -0.03 -0.00 -0.31 -0.55 8.24 7.34 3k2pB1 VAL 518 HA -0.02 0.06 0.39 -0.75 4.13 3.81 3k2pB1 VAL 518 HB -0.01 0.07 0.08 -0.04 2.12 2.22 3k2pB1 VAL 518 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 3k2pB1 VAL 518 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 3k2pB1 ASN 519 H -0.03 0.49 -0.14 -0.55 8.53 8.30 3k2pB1 ASN 519 HA -0.00 0.05 0.34 -0.75 4.76 4.40 3k2pB1 ASN 519 HB2 -0.02 0.07 0.10 -0.04 2.88 2.99 3k2pB1 ASN 519 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 3k2pB1 ASN 519 HD21 -0.00 0.52 -0.03 -0.04 7.03 7.48 3k2pB1 ASN 519 HD22 -0.01 -0.08 -0.14 -0.04 7.74 7.47 3k2pB1 GLN 520 H -0.09 0.50 -0.21 -0.55 8.47 8.13 3k2pB1 GLN 520 HA -0.00 0.02 0.43 -0.75 4.36 4.06 3k2pB1 GLN 520 HB2 -0.44 0.11 0.11 -0.04 2.15 1.89 3k2pB1 GLN 520 HB3 -0.21 -0.02 0.00 -0.04 2.02 1.75 3k2pB1 GLN 520 HG2 -0.08 -0.02 -0.00 -0.04 2.40 2.25 3k2pB1 GLN 520 HG3 -0.15 0.29 -0.01 -0.04 2.39 2.48 3k2pB1 GLN 520 HE21 -0.08 -0.01 -0.05 -0.04 6.97 6.79 3k2pB1 GLN 520 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 3k2pB1 ILE 521 H -0.06 0.46 -0.18 -0.55 8.25 7.92 3k2pB1 ILE 521 HA 0.14 0.02 0.49 -0.75 4.18 4.08 3k2pB1 ILE 521 HB -0.02 0.15 0.16 -0.04 1.89 2.14 3k2pB1 ILE 521 HG12 0.15 -0.04 -0.03 -0.04 1.49 1.53 3k2pB1 ILE 521 HG13 -0.02 0.07 0.00 -0.04 1.21 1.22 3k2pB1 ILE 521 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 3k2pB1 ILE 521 HD13 0.03 0.04 -0.06 -0.04 0.88 0.84 3k2pB1 ILE 522 H -0.03 0.39 -0.17 -0.55 8.25 7.89 3k2pB1 ILE 522 HA -0.19 0.05 0.35 -0.75 4.18 3.64 3k2pB1 ILE 522 HB 0.01 0.00 0.15 -0.04 1.89 2.01 3k2pB1 ILE 522 HG12 0.11 0.11 -0.08 -0.04 1.49 1.58 3k2pB1 ILE 522 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 3k2pB1 ILE 522 HG23 0.10 0.05 -0.14 -0.04 0.93 0.90 3k2pB1 ILE 522 HD13 0.04 -0.02 -0.35 -0.04 0.88 0.51 3k2pB1 GLU 523 H -0.00 0.48 -0.00 -0.55 8.60 8.53 3k2pB1 GLU 523 HA 0.01 0.03 0.44 -0.75 4.29 4.01 3k2pB1 GLU 523 HB2 0.02 -0.05 0.10 -0.04 2.09 2.11 3k2pB1 GLU 523 HB3 0.02 0.18 0.21 -0.04 1.99 2.36 3k2pB1 GLU 523 HG2 0.04 0.11 -0.22 -0.04 2.34 2.23 3k2pB1 GLU 523 HG3 0.03 -0.05 -0.09 -0.04 2.34 2.18 3k2pB1 GLN 524 H 0.03 0.52 -0.20 -0.55 8.47 8.28 3k2pB1 GLN 524 HA -0.03 -0.01 0.41 -0.75 4.36 3.98 3k2pB1 GLN 524 HB2 0.01 0.12 0.16 -0.04 2.15 2.40 3k2pB1 GLN 524 HB3 -0.07 -0.05 -0.06 -0.04 2.02 1.80 3k2pB1 GLN 524 HG2 0.17 0.21 0.08 -0.04 2.40 2.82 3k2pB1 GLN 524 HG3 -0.05 -0.08 -0.01 -0.04 2.39 2.21 3k2pB1 GLN 524 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 3k2pB1 GLN 524 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 3k2pB1 LEU 525 H -0.15 0.50 -0.20 -0.55 8.37 7.97 3k2pB1 LEU 525 HA -0.17 -0.05 0.26 -0.75 4.35 3.63 3k2pB1 LEU 525 HB2 -0.61 0.17 0.17 -0.04 1.64 1.33 3k2pB1 LEU 525 HB3 -0.80 -0.03 -0.05 -0.04 1.64 0.73 3k2pB1 LEU 525 HG -0.24 0.10 0.01 -0.04 1.64 1.48 3k2pB1 LEU 525 HD13 -0.59 -0.04 -0.14 -0.04 0.93 0.13 3k2pB1 LEU 525 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 3k2pB1 ILE 526 H -0.07 0.49 -0.16 -0.55 8.25 7.96 3k2pB1 ILE 526 HA 0.08 0.07 0.52 -0.75 4.18 4.09 3k2pB1 ILE 526 HB 0.02 0.09 0.21 -0.04 1.89 2.17 3k2pB1 ILE 526 HG12 0.15 0.07 0.05 -0.04 1.49 1.71 3k2pB1 ILE 526 HG13 0.14 0.04 0.01 -0.04 1.21 1.36 3k2pB1 ILE 526 HG23 0.03 -0.04 -0.10 -0.04 0.93 0.78 3k2pB1 ILE 526 HD13 0.08 -0.05 -0.08 -0.04 0.88 0.79 3k2pB1 LYS 527 H -0.02 0.40 -0.13 -0.55 8.42 8.11 3k2pB1 LYS 527 HA -0.00 -0.03 0.34 -0.75 4.32 3.88 3k2pB1 LYS 527 HB2 -0.02 0.13 0.12 -0.04 1.87 2.05 3k2pB1 LYS 527 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.66 3k2pB1 LYS 527 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 3k2pB1 LYS 527 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 3k2pB1 LYS 527 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 3k2pB1 LYS 527 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.54 3k2pB1 LYS 527 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 3k2pB1 LYS 527 HE3 0.01 0.05 -0.13 -0.04 2.99 2.88 3k2pB1 LYS 528 H -0.03 0.22 -0.54 -0.55 8.42 7.51 3k2pB1 LYS 528 HA -0.03 -0.05 0.61 -0.75 4.32 4.10 3k2pB1 LYS 528 HB2 -0.04 0.20 -0.00 -0.04 1.87 1.99 3k2pB1 LYS 528 HB3 -0.03 -0.05 -0.08 -0.04 1.79 1.58 3k2pB1 LYS 528 HG2 -0.08 0.26 -0.01 -0.04 1.46 1.58 3k2pB1 LYS 528 HG3 -0.09 -0.14 -0.07 -0.04 1.46 1.12 3k2pB1 LYS 528 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.55 3k2pB1 LYS 528 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 3k2pB1 LYS 528 HE2 -0.13 -0.04 -0.04 -0.04 2.99 2.74 3k2pB1 LYS 528 HE3 -0.17 -0.13 0.00 -0.04 2.99 2.64 3k2pB1 GLU 529 H -0.01 0.25 0.33 -0.55 8.60 8.62 3k2pB1 GLU 529 HA 0.01 0.16 0.82 -0.75 4.29 4.53 3k2pB1 GLU 529 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 3k2pB1 GLU 529 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 3k2pB1 GLU 529 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 3k2pB1 GLU 529 HG3 -0.01 0.01 0.12 -0.04 2.34 2.41 3k2pB1 LYS 530 H -0.00 0.49 0.31 -0.55 8.42 8.66 3k2pB1 LYS 530 HA 0.03 0.23 0.88 -0.75 4.32 4.71 3k2pB1 LYS 530 HB2 0.01 -0.09 0.10 -0.04 1.87 1.85 3k2pB1 LYS 530 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 3k2pB1 LYS 530 HG2 0.02 0.08 0.03 -0.04 1.46 1.54 3k2pB1 LYS 530 HG3 0.01 0.02 -0.20 -0.04 1.46 1.25 3k2pB1 LYS 530 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.57 3k2pB1 LYS 530 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.57 3k2pB1 LYS 530 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3k2pB1 LYS 530 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 3k2pB1 VAL 531 H 0.05 0.31 0.17 -0.55 8.24 8.21 3k2pB1 VAL 531 HA 0.03 0.23 0.83 -0.75 4.13 4.46 3k2pB1 VAL 531 HB -0.05 0.05 0.11 -0.04 2.12 2.19 3k2pB1 VAL 531 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 3k2pB1 VAL 531 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 3k2pB1 TYR 532 H 0.14 0.63 0.35 -0.55 8.29 8.86 3k2pB1 TYR 532 HA 0.01 0.24 0.95 -0.75 4.56 5.01 3k2pB1 TYR 532 HB2 0.00 0.12 0.01 -0.04 3.06 3.15 3k2pB1 TYR 532 HB3 -0.01 -0.12 0.21 -0.04 2.98 3.02 3k2pB1 TYR 532 HD2 -0.00 0.10 -0.24 -0.04 7.15 6.96 3k2pB1 TYR 532 HE2 0.01 0.06 -0.27 -0.04 6.85 6.61 3k2pB1 LEU 533 H -0.23 0.29 0.06 -0.55 8.37 7.94 3k2pB1 LEU 533 HA -0.25 0.33 1.03 -0.75 4.35 4.71 3k2pB1 LEU 533 HB2 -0.08 0.02 -0.08 -0.04 1.64 1.46 3k2pB1 LEU 533 HB3 -0.09 0.02 0.07 -0.04 1.64 1.61 3k2pB1 LEU 533 HG -0.04 -0.01 -0.30 -0.04 1.64 1.24 3k2pB1 LEU 533 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 3k2pB1 LEU 533 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3k2pB1 ALA 534 H -0.27 0.74 0.37 -0.55 8.40 8.70 3k2pB1 ALA 534 HA -0.17 0.21 0.91 -0.75 4.34 4.54 3k2pB1 ALA 534 HB3 -0.12 -0.00 -0.03 -0.04 1.41 1.21 3k2pB1 TRP 535 H 0.22 0.21 0.17 -0.55 7.97 8.03 3k2pB1 TRP 535 HA -0.01 0.37 1.06 -0.75 4.62 5.28 3k2pB1 TRP 535 HB2 -0.02 -0.03 -0.13 -0.04 3.23 3.02 3k2pB1 TRP 535 HB3 -0.01 0.01 0.04 -0.04 3.23 3.22 3k2pB1 TRP 535 HD1 0.02 -0.12 -0.64 -0.04 7.22 6.44 3k2pB1 TRP 535 HE1 0.03 0.14 -0.22 -0.04 10.20 10.11 3k2pB1 TRP 535 HE3 0.01 0.02 -0.29 -0.04 7.59 7.29 3k2pB1 TRP 535 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.37 3k2pB1 TRP 535 HZ3 0.02 0.02 -0.11 -0.04 7.13 7.02 3k2pB1 TRP 535 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 3k2pB1 VAL 536 H -1.00 0.55 0.34 -0.55 8.24 7.58 3k2pB1 VAL 536 HA -0.58 0.18 0.68 -0.75 4.13 3.66 3k2pB1 VAL 536 HB -0.19 -0.01 -0.27 -0.04 2.12 1.62 3k2pB1 VAL 536 HG13 -0.25 0.01 -0.26 -0.04 0.97 0.43 3k2pB1 VAL 536 HG23 -0.14 0.01 0.03 -0.04 0.95 0.81 3k2pB1 PRO 537 HA -0.65 0.09 0.81 -0.51 4.44 4.18 3k2pB1 PRO 537 HB2 -0.02 0.13 -0.01 -0.04 2.28 2.34 3k2pB1 PRO 537 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 3k2pB1 PRO 537 HG2 -0.14 -0.04 0.04 -0.04 2.03 1.86 3k2pB1 PRO 537 HG3 -0.03 0.08 0.05 -0.04 2.03 2.08 3k2pB1 PRO 537 HD2 -0.31 0.07 0.19 -0.04 3.68 3.59 3k2pB1 PRO 537 HD3 -0.46 0.16 0.07 -0.04 3.65 3.38 3k2pB1 ALA 538 H -0.06 0.15 0.21 -0.55 8.40 8.14 3k2pB1 ALA 538 HA -0.20 -0.02 0.59 -0.75 4.34 3.95 3k2pB1 ALA 538 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3k2pB1 HIS 539 H -0.31 0.09 0.14 -0.55 8.41 7.78 3k2pB1 HIS 539 HA -0.03 -0.04 0.32 -0.75 4.63 4.13 3k2pB1 HIS 539 HB2 -0.00 0.17 -0.16 -0.04 3.26 3.23 3k2pB1 HIS 539 HB3 -0.01 0.03 0.14 -0.04 3.20 3.32 3k2pB1 HIS 539 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 3k2pB1 HIS 539 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3k2pB1 LYS 540 H -0.05 0.02 -0.13 -0.55 8.42 7.70 3k2pB1 LYS 540 HA 0.01 0.27 0.86 -0.75 4.32 4.71 3k2pB1 LYS 540 HB2 -0.06 0.04 -0.08 -0.04 1.87 1.73 3k2pB1 LYS 540 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 3k2pB1 LYS 540 HG2 0.02 0.20 -0.55 -0.04 1.46 1.09 3k2pB1 LYS 540 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.23 3k2pB1 LYS 540 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 3k2pB1 LYS 540 HD3 0.03 0.10 0.02 -0.04 1.68 1.79 3k2pB1 LYS 540 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 3k2pB1 LYS 540 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.95 3k2pB1 GLY 541 H -0.03 0.01 -0.04 -0.55 8.43 7.82 3k2pB1 GLY 541 HA2 -0.03 0.02 0.20 -0.51 4.01 3.68 3k2pB1 GLY 541 HA3 -0.02 0.18 0.27 -0.51 4.01 3.93 3k2pB1 ILE 542 H -0.08 0.05 -0.21 -0.55 8.25 7.47 3k2pB1 ILE 542 HA -0.05 0.18 0.73 -0.75 4.18 4.29 3k2pB1 ILE 542 HB -0.09 -0.03 0.08 -0.04 1.89 1.81 3k2pB1 ILE 542 HG12 -0.06 0.04 0.00 -0.04 1.49 1.43 3k2pB1 ILE 542 HG13 -0.04 0.08 -0.01 -0.04 1.21 1.21 3k2pB1 ILE 542 HG23 0.02 -0.05 -0.08 -0.04 0.93 0.78 3k2pB1 ILE 542 HD13 -0.10 0.05 -0.12 -0.04 0.88 0.67 3k2pB1 GLY 543 H -0.09 0.28 0.12 -0.55 8.43 8.19 3k2pB1 GLY 543 HA2 -0.11 0.07 0.07 -0.51 4.01 3.53 3k2pB1 GLY 543 HA3 -0.13 0.14 0.29 -0.51 4.01 3.80 3k2pB1 GLY 544 H -0.48 0.10 -0.15 -0.55 8.43 7.36 3k2pB1 GLY 544 HA2 -0.51 0.13 0.32 -0.51 4.01 3.44 3k2pB1 GLY 544 HA3 -1.87 0.09 0.22 -0.51 4.01 1.94 3k2pB1 ASN 545 H -0.21 0.07 -0.24 -0.55 8.53 7.60 3k2pB1 ASN 545 HA 0.03 0.13 0.41 -0.75 4.76 4.57 3k2pB1 ASN 545 HB2 0.02 0.03 -0.03 -0.04 2.88 2.86 3k2pB1 ASN 545 HB3 -0.09 0.05 0.07 -0.04 2.79 2.78 3k2pB1 ASN 545 HD21 -0.14 -0.08 -0.04 -0.04 7.03 6.73 3k2pB1 ASN 545 HD22 -0.05 0.11 -0.05 -0.04 7.74 7.71 3k2pB1 GLU 546 H -0.13 0.64 -0.18 -0.55 8.60 8.39 3k2pB1 GLU 546 HA -0.11 -0.04 0.38 -0.75 4.29 3.76 3k2pB1 GLU 546 HB2 -0.10 0.10 -0.10 -0.04 2.09 1.95 3k2pB1 GLU 546 HB3 -0.08 0.13 -0.04 -0.04 1.99 1.96 3k2pB1 GLU 546 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.22 3k2pB1 GLU 546 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 3k2pB1 GLN 547 H -0.13 0.62 -0.12 -0.55 8.47 8.29 3k2pB1 GLN 547 HA -0.06 0.01 0.40 -0.75 4.36 3.96 3k2pB1 GLN 547 HB2 -0.14 0.16 0.19 -0.04 2.15 2.32 3k2pB1 GLN 547 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 3k2pB1 GLN 547 HG2 -0.05 -0.01 -0.00 -0.04 2.40 2.30 3k2pB1 GLN 547 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 3k2pB1 GLN 547 HE21 -0.10 0.02 -0.05 -0.04 6.97 6.80 3k2pB1 GLN 547 HE22 -0.15 -0.01 -0.09 -0.04 7.69 7.40 3k2pB1 VAL 548 H -0.05 0.48 -0.18 -0.55 8.24 7.94 3k2pB1 VAL 548 HA -0.01 0.05 0.20 -0.75 4.13 3.61 3k2pB1 VAL 548 HB 0.06 -0.01 -0.01 -0.04 2.12 2.12 3k2pB1 VAL 548 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 3k2pB1 VAL 548 HG23 0.05 0.02 -0.26 -0.04 0.95 0.71 3k2pB1 ASP 549 H -0.05 0.53 -0.22 -0.55 8.40 8.11 3k2pB1 ASP 549 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 3k2pB1 ASP 549 HB2 -0.15 -0.04 0.09 -0.04 2.71 2.57 3k2pB1 ASP 549 HB3 -0.09 0.11 0.18 -0.04 2.70 2.85 3k2pB1 LYS 550 H -0.02 0.51 -0.11 -0.55 8.42 8.24 3k2pB1 LYS 550 HA 0.01 -0.06 0.39 -0.75 4.32 3.90 3k2pB1 LYS 550 HB2 -0.02 0.23 0.17 -0.04 1.87 2.21 3k2pB1 LYS 550 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 3k2pB1 LYS 550 HG2 0.00 -0.03 0.03 -0.04 1.46 1.41 3k2pB1 LYS 550 HG3 0.01 -0.09 0.05 -0.04 1.46 1.39 3k2pB1 LYS 550 HD2 -0.02 0.18 -0.05 -0.04 1.69 1.76 3k2pB1 LYS 550 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 3k2pB1 LYS 550 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3k2pB1 LYS 550 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 3k2pB1 LEU 551 H -0.02 0.34 -0.29 -0.55 8.37 7.86 3k2pB1 LEU 551 HA -0.01 0.03 0.22 -0.75 4.35 3.83 3k2pB1 LEU 551 HB2 -0.02 0.07 0.01 -0.04 1.64 1.66 3k2pB1 LEU 551 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.45 3k2pB1 LEU 551 HG -0.03 0.17 -0.03 -0.04 1.64 1.72 3k2pB1 LEU 551 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3k2pB1 LEU 551 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 3k2pB1 VAL 552 H -0.00 0.53 -0.13 -0.55 8.24 8.09 3k2pB1 VAL 552 HA -0.00 0.06 0.38 -0.75 4.13 3.81 3k2pB1 VAL 552 HB 0.01 0.24 -0.03 -0.04 2.12 2.29 3k2pB1 VAL 552 HG13 0.02 -0.05 -0.44 -0.04 0.97 0.45 3k2pB1 VAL 552 HG23 0.01 0.02 -0.35 -0.04 0.95 0.58 3k2pB1 SER 553 H 0.01 0.42 -0.32 -0.55 8.46 8.02 3k2pB1 SER 553 HA 0.02 0.02 0.25 -0.75 4.49 4.03 3k2pB1 SER 553 HB2 0.04 -0.14 0.01 -0.04 3.95 3.82 3k2pB1 SER 553 HB3 0.04 0.06 -0.02 -0.04 3.93 3.96 3k2pB1 ALA 554 H 0.00 0.44 -0.09 -0.55 8.40 8.20 3k2pB1 ALA 554 HA 0.00 -0.11 0.44 -0.75 4.34 3.91 3k2pB1 ALA 554 HB3 -0.00 0.06 0.05 -0.04 1.41 1.48 3k2pB1 GLY 555 H 0.00 0.11 0.16 -0.55 8.43 8.16 3k2pB1 GLY 555 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 3k2pB1 GLY 555 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 3k2pB1 ILE 556 H 0.00 0.42 -0.16 -0.55 8.25 7.97 3k2pB1 ILE 556 HA 0.00 0.07 0.69 -0.75 4.18 4.19 3k2pB1 ILE 556 HB 0.01 0.07 -0.01 -0.04 1.89 1.92 3k2pB1 ILE 556 HG12 0.00 0.19 -0.51 -0.04 1.49 1.13 3k2pB1 ILE 556 HG13 0.00 0.06 -0.18 -0.04 1.21 1.06 3k2pB1 ILE 556 HG23 0.01 -0.01 -0.40 -0.04 0.93 0.49 3k2pB1 ILE 556 HD13 0.00 0.02 -0.28 -0.04 0.88 0.58 3k2pB1 ARG 557 H 0.01 0.49 0.09 -0.55 8.46 8.49 3k2pB1 ARG 557 HA 0.00 0.18 0.71 -0.75 4.34 4.48 3k2pB1 ARG 557 HB2 0.01 0.03 0.05 -0.04 1.90 1.94 3k2pB1 ARG 557 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 3k2pB1 ARG 557 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 3k2pB1 ARG 557 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 3k2pB1 ARG 557 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 3k2pB1 ARG 557 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19