============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 35 1.000 60.565 -1.040 -1.435 -99.200 -91.000 TYR 38 0.840 63.857 -8.949 -11.602 -99.200 -91.000 TYR 50 0.840 71.181 5.025 -5.940 -99.200 -91.000 HIS 61 0.900 75.079 11.925 -3.275 -99.200 -91.000 PHE 66 1.000 70.058 -1.742 4.869 -99.200 -91.000 PHE 85 1.000 64.697 5.485 2.620 -99.200 -91.000 HIS 127 0.900 67.624 24.304 -14.865 -99.200 -91.000 PHE 132 1.000 68.709 15.671 -18.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dobB1 ALA 395 HA 0.01 -0.01 0.13 -0.75 4.34 3.72 3dobB1 ALA 395 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 3dobB1 ASP 396 H 0.01 0.18 0.13 -0.55 8.40 8.17 3dobB1 ASP 396 HA 0.01 0.08 0.86 -0.75 4.63 4.82 3dobB1 ASP 396 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 3dobB1 ASP 396 HB3 0.02 -0.00 0.02 -0.04 2.70 2.69 3dobB1 VAL 397 H 0.02 0.23 0.15 -0.55 8.24 8.09 3dobB1 VAL 397 HA 0.02 0.26 0.63 -0.75 4.13 4.28 3dobB1 VAL 397 HB 0.02 -0.07 -0.39 -0.04 2.12 1.64 3dobB1 VAL 397 HG13 0.02 0.03 -0.50 -0.04 0.97 0.47 3dobB1 VAL 397 HG23 0.02 -0.03 -0.31 -0.04 0.95 0.58 3dobB1 ALA 398 H 0.03 0.60 0.06 -0.55 8.40 8.55 3dobB1 ALA 398 HA 0.04 0.12 0.74 -0.75 4.34 4.49 3dobB1 ALA 398 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 3dobB1 PRO 399 HA 0.03 0.08 0.38 -0.51 4.44 4.42 3dobB1 PRO 399 HB2 0.03 -0.03 -0.03 -0.04 2.28 2.21 3dobB1 PRO 399 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3dobB1 PRO 399 HG2 0.04 -0.01 0.04 -0.04 2.03 2.06 3dobB1 PRO 399 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 3dobB1 PRO 399 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 3dobB1 PRO 399 HD3 0.03 0.35 0.27 -0.04 3.65 4.26 3dobB1 LEU 400 H 0.05 0.22 -0.15 -0.55 8.37 7.95 3dobB1 LEU 400 HA 0.05 0.13 0.75 -0.75 4.35 4.52 3dobB1 LEU 400 HB2 0.07 0.02 -0.03 -0.04 1.64 1.66 3dobB1 LEU 400 HB3 0.07 -0.02 0.03 -0.04 1.64 1.68 3dobB1 LEU 400 HG 0.05 -0.05 -0.37 -0.04 1.64 1.23 3dobB1 LEU 400 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 3dobB1 LEU 400 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 3dobB1 SER 401 H 0.05 0.09 0.06 -0.55 8.46 8.11 3dobB1 SER 401 HA 0.04 0.24 0.58 -0.75 4.49 4.60 3dobB1 SER 401 HB2 0.04 0.24 0.03 -0.04 3.95 4.21 3dobB1 SER 401 HB3 0.02 0.08 0.01 -0.04 3.93 4.00 3dobB1 LEU 402 H 0.03 0.69 0.35 -0.55 8.37 8.89 3dobB1 LEU 402 HA 0.15 0.35 1.02 -0.75 4.35 5.11 3dobB1 LEU 402 HB2 0.17 -0.09 0.13 -0.04 1.64 1.81 3dobB1 LEU 402 HB3 0.47 0.01 0.01 -0.04 1.64 2.09 3dobB1 LEU 402 HG 0.11 0.07 -0.44 -0.04 1.64 1.34 3dobB1 LEU 402 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 3dobB1 LEU 402 HD23 0.12 0.00 -0.09 -0.04 0.89 0.89 3dobB1 GLY 403 H 0.18 0.63 0.29 -0.55 8.43 8.98 3dobB1 GLY 403 HA2 -0.42 0.00 0.56 -0.51 4.01 3.64 3dobB1 GLY 403 HA3 -0.06 0.15 0.23 -0.51 4.01 3.82 3dobB1 ILE 404 H -0.03 0.64 0.27 -0.55 8.25 8.58 3dobB1 ILE 404 HA 0.14 0.35 1.08 -0.75 4.18 4.99 3dobB1 ILE 404 HB -0.13 -0.03 0.06 -0.04 1.89 1.75 3dobB1 ILE 404 HG12 -0.28 0.02 -0.05 -0.04 1.49 1.14 3dobB1 ILE 404 HG13 -0.31 0.04 -0.35 -0.04 1.21 0.55 3dobB1 ILE 404 HG23 0.16 -0.03 -0.34 -0.04 0.93 0.67 3dobB1 ILE 404 HD13 -1.29 -0.00 -0.13 -0.04 0.88 -0.59 3dobB1 GLU 405 H 0.06 0.35 0.26 -0.55 8.60 8.72 3dobB1 GLU 405 HA -0.12 0.29 0.72 -0.75 4.29 4.43 3dobB1 GLU 405 HB2 -0.15 -0.02 -0.00 -0.04 2.09 1.87 3dobB1 GLU 405 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.04 3dobB1 GLU 405 HG2 -0.09 0.00 -0.31 -0.04 2.34 1.91 3dobB1 GLU 405 HG3 -0.15 0.02 -0.15 -0.04 2.34 2.02 3dobB1 THR 406 H -0.06 0.63 0.28 -0.55 8.28 8.58 3dobB1 THR 406 HA -0.05 0.20 0.94 -0.75 4.39 4.73 3dobB1 THR 406 HB 0.04 0.05 0.18 -0.04 4.32 4.55 3dobB1 THR 406 HG23 0.17 -0.01 -0.14 -0.04 1.22 1.19 3dobB1 ALA 407 H -0.07 0.71 0.21 -0.55 8.40 8.70 3dobB1 ALA 407 HA -0.26 -0.15 0.35 -0.75 4.34 3.53 3dobB1 ALA 407 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.86 3dobB1 GLY 408 H -0.21 0.04 0.20 -0.55 8.43 7.91 3dobB1 GLY 408 HA2 -0.12 -0.00 0.34 -0.51 4.01 3.71 3dobB1 GLY 408 HA3 -0.11 0.21 0.62 -0.51 4.01 4.22 3dobB1 GLY 409 H -0.11 0.13 0.02 -0.55 8.43 7.92 3dobB1 GLY 409 HA2 -0.12 -0.04 0.26 -0.51 4.01 3.60 3dobB1 GLY 409 HA3 -0.10 0.05 0.44 -0.51 4.01 3.88 3dobB1 VAL 410 H -0.09 0.41 -0.20 -0.55 8.24 7.80 3dobB1 VAL 410 HA -0.08 0.13 0.49 -0.75 4.13 3.91 3dobB1 VAL 410 HB -0.05 -0.06 -0.02 -0.04 2.12 1.95 3dobB1 VAL 410 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 3dobB1 VAL 410 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 3dobB1 MET 411 H -0.09 0.64 0.30 -0.55 8.47 8.77 3dobB1 MET 411 HA -0.11 0.03 0.59 -0.75 4.52 4.28 3dobB1 MET 411 HB2 -0.11 -0.13 -0.36 -0.04 2.15 1.51 3dobB1 MET 411 HB3 -0.05 0.12 -0.04 -0.04 2.03 2.02 3dobB1 MET 411 HG2 -0.01 0.10 -0.34 -0.04 2.63 2.35 3dobB1 MET 411 HG3 -0.02 -0.08 -0.59 -0.04 2.56 1.83 3dobB1 MET 411 HE3 0.07 0.01 -0.47 -0.04 2.10 1.67 3dobB1 THR 412 H -0.02 0.61 0.17 -0.55 8.28 8.48 3dobB1 THR 412 HA 0.01 0.16 0.89 -0.75 4.39 4.69 3dobB1 THR 412 HB 0.11 0.01 0.10 -0.04 4.32 4.51 3dobB1 THR 412 HG23 0.18 0.01 -0.12 -0.04 1.22 1.25 3dobB1 ASN 413 H -0.01 0.18 -0.01 -0.55 8.53 8.14 3dobB1 ASN 413 HA -0.07 0.06 0.28 -0.75 4.76 4.27 3dobB1 ASN 413 HB2 -0.02 0.02 -0.01 -0.04 2.88 2.82 3dobB1 ASN 413 HB3 -0.04 -0.03 -0.29 -0.04 2.79 2.39 3dobB1 ASN 413 HD21 0.00 -0.00 -0.08 -0.04 7.03 6.91 3dobB1 ASN 413 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.55 3dobB1 LEU 414 H -0.29 0.66 0.50 -0.55 8.37 8.70 3dobB1 LEU 414 HA -0.13 0.18 0.73 -0.75 4.35 4.38 3dobB1 LEU 414 HB2 -1.17 0.02 0.05 -0.04 1.64 0.50 3dobB1 LEU 414 HB3 -0.37 -0.04 -0.09 -0.04 1.64 1.10 3dobB1 LEU 414 HG -0.63 -0.04 -0.16 -0.04 1.64 0.77 3dobB1 LEU 414 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 3dobB1 LEU 414 HD23 -0.15 0.02 -0.25 -0.04 0.89 0.47 3dobB1 ILE 415 H -0.15 0.44 0.29 -0.55 8.25 8.27 3dobB1 ILE 415 HA -0.01 0.17 0.84 -0.75 4.18 4.42 3dobB1 ILE 415 HB 0.07 -0.07 0.09 -0.04 1.89 1.94 3dobB1 ILE 415 HG12 0.04 0.12 -0.18 -0.04 1.49 1.42 3dobB1 ILE 415 HG13 -0.00 -0.13 -0.45 -0.04 1.21 0.59 3dobB1 ILE 415 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 3dobB1 ILE 415 HD13 0.17 0.02 -0.20 -0.04 0.88 0.83 3dobB1 ASP 416 H -0.00 0.19 0.04 -0.55 8.40 8.08 3dobB1 ASP 416 HA 0.01 -0.00 0.63 -0.75 4.63 4.51 3dobB1 ASP 416 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 3dobB1 ASP 416 HB3 0.01 0.11 0.01 -0.04 2.70 2.79 3dobB1 ARG 417 H 0.02 0.01 0.05 -0.55 8.46 7.99 3dobB1 ARG 417 HA 0.03 0.16 0.06 -0.75 4.34 3.84 3dobB1 ARG 417 HB2 0.03 -0.24 -0.00 -0.04 1.90 1.65 3dobB1 ARG 417 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 3dobB1 ARG 417 HG2 0.02 0.00 -0.29 -0.04 1.67 1.37 3dobB1 ARG 417 HG3 0.03 0.28 -0.20 -0.04 1.67 1.73 3dobB1 ARG 417 HD2 0.03 0.06 0.03 -0.04 3.22 3.30 3dobB1 ARG 417 HD3 0.04 -0.15 0.04 -0.04 3.22 3.10 3dobB1 ASN 418 H 0.03 0.83 0.17 -0.55 8.53 9.01 3dobB1 ASN 418 HA 0.02 -0.00 0.16 -0.75 4.76 4.19 3dobB1 ASN 418 HB2 0.02 0.30 0.02 -0.04 2.88 3.18 3dobB1 ASN 418 HB3 0.01 -0.04 0.12 -0.04 2.79 2.85 3dobB1 ASN 418 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.88 3dobB1 ASN 418 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 3dobB1 THR 419 H 0.02 0.32 -0.18 -0.55 8.28 7.89 3dobB1 THR 419 HA 0.02 0.04 0.63 -0.75 4.39 4.33 3dobB1 THR 419 HB 0.03 -0.07 0.07 -0.04 4.32 4.30 3dobB1 THR 419 HG23 0.02 0.05 -0.01 -0.04 1.22 1.24 3dobB1 ARG 420 H 0.02 0.09 0.15 -0.55 8.46 8.17 3dobB1 ARG 420 HA 0.02 0.24 0.53 -0.75 4.34 4.37 3dobB1 ARG 420 HB2 0.01 -0.09 0.10 -0.04 1.90 1.89 3dobB1 ARG 420 HB3 0.01 0.10 -0.02 -0.04 1.80 1.85 3dobB1 ARG 420 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 3dobB1 ARG 420 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 3dobB1 ARG 420 HD2 0.01 0.26 0.07 -0.04 3.22 3.51 3dobB1 ARG 420 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 3dobB1 ILE 421 H 0.02 0.46 0.09 -0.55 8.25 8.26 3dobB1 ILE 421 HA 0.02 0.16 0.51 -0.75 4.18 4.12 3dobB1 ILE 421 HB 0.02 0.03 -0.13 -0.04 1.89 1.78 3dobB1 ILE 421 HG12 0.02 0.00 -0.31 -0.04 1.49 1.16 3dobB1 ILE 421 HG13 0.02 0.03 -0.29 -0.04 1.21 0.93 3dobB1 ILE 421 HG23 0.03 -0.01 -0.31 -0.04 0.93 0.60 3dobB1 ILE 421 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 3dobB1 PRO 422 HA 0.02 0.16 0.19 -0.51 4.44 4.30 3dobB1 PRO 422 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 3dobB1 PRO 422 HB3 0.02 -0.23 0.01 -0.04 2.02 1.78 3dobB1 PRO 422 HG2 0.01 0.04 0.03 -0.04 2.03 2.08 3dobB1 PRO 422 HG3 0.01 -0.07 0.08 -0.04 2.03 2.01 3dobB1 PRO 422 HD2 0.01 0.12 0.10 -0.04 3.68 3.87 3dobB1 PRO 422 HD3 0.01 0.04 0.34 -0.04 3.65 4.01 3dobB1 THR 423 H 0.03 0.53 0.36 -0.55 8.28 8.66 3dobB1 THR 423 HA 0.03 0.10 0.64 -0.75 4.39 4.41 3dobB1 THR 423 HB 0.03 0.31 -0.21 -0.04 4.32 4.41 3dobB1 THR 423 HG23 0.05 -0.04 -0.20 -0.04 1.22 0.99 3dobB1 LYS 424 H 0.04 0.31 0.23 -0.55 8.42 8.44 3dobB1 LYS 424 HA 0.08 0.34 1.05 -0.75 4.32 5.04 3dobB1 LYS 424 HB2 0.04 -0.05 -0.19 -0.04 1.87 1.63 3dobB1 LYS 424 HB3 0.04 -0.01 0.05 -0.04 1.79 1.82 3dobB1 LYS 424 HG2 0.06 0.02 -0.14 -0.04 1.46 1.35 3dobB1 LYS 424 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 3dobB1 LYS 424 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 3dobB1 LYS 424 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.58 3dobB1 LYS 424 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 3dobB1 LYS 424 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 3dobB1 ALA 425 H 0.11 0.63 0.40 -0.55 8.40 8.99 3dobB1 ALA 425 HA 0.04 0.13 0.79 -0.75 4.34 4.54 3dobB1 ALA 425 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 3dobB1 CYS 426 H 0.03 0.33 0.25 -0.55 8.50 8.56 3dobB1 CYS 426 HA 0.12 0.36 0.99 -0.75 4.58 5.30 3dobB1 CYS 426 HB2 0.08 -0.01 -0.21 -0.04 2.97 2.78 3dobB1 CYS 426 HB3 0.05 -0.04 -0.01 -0.04 2.97 2.93 3dobB1 LYS 427 H 0.14 0.52 0.37 -0.55 8.42 8.90 3dobB1 LYS 427 HA -0.07 0.13 0.74 -0.75 4.32 4.37 3dobB1 LYS 427 HB2 0.04 -0.03 0.04 -0.04 1.87 1.87 3dobB1 LYS 427 HB3 -0.56 0.10 -0.02 -0.04 1.79 1.26 3dobB1 LYS 427 HG2 -0.13 0.01 0.13 -0.04 1.46 1.43 3dobB1 LYS 427 HG3 -0.05 -0.02 -0.16 -0.04 1.46 1.20 3dobB1 LYS 427 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.64 3dobB1 LYS 427 HD3 -0.25 -0.02 -0.01 -0.04 1.68 1.36 3dobB1 LYS 427 HE2 -0.08 -0.05 0.03 -0.04 2.99 2.85 3dobB1 LYS 427 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 3dobB1 THR 428 H -0.17 0.17 0.16 -0.55 8.28 7.90 3dobB1 THR 428 HA 0.03 0.14 0.91 -0.75 4.39 4.72 3dobB1 THR 428 HB -0.07 0.03 0.12 -0.04 4.32 4.36 3dobB1 THR 428 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 3dobB1 PHE 429 H 0.22 0.86 0.38 -0.55 8.34 9.25 3dobB1 PHE 429 HA 0.01 0.28 0.96 -0.75 4.62 5.12 3dobB1 PHE 429 HB2 0.02 -0.03 0.07 -0.04 3.15 3.16 3dobB1 PHE 429 HB3 0.01 0.02 0.11 -0.04 3.06 3.16 3dobB1 PHE 429 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 3dobB1 PHE 429 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 3dobB1 PHE 429 HZ -0.05 0.04 -0.14 -0.04 7.32 7.12 3dobB1 THR 430 H 0.21 0.61 0.40 -0.55 8.28 8.94 3dobB1 THR 430 HA 0.08 0.08 0.67 -0.75 4.39 4.47 3dobB1 THR 430 HB 0.05 0.10 -0.23 -0.04 4.32 4.19 3dobB1 THR 430 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 3dobB1 THR 431 H 0.05 0.13 0.18 -0.55 8.28 8.10 3dobB1 THR 431 HA 0.08 0.21 0.76 -0.75 4.39 4.69 3dobB1 THR 431 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 3dobB1 THR 431 HG23 0.04 0.06 -0.04 -0.04 1.22 1.24 3dobB1 TYR 432 H 0.17 0.36 0.34 -0.55 8.29 8.61 3dobB1 TYR 432 HA 0.01 0.19 0.72 -0.75 4.56 4.73 3dobB1 TYR 432 HB2 0.01 -0.06 -0.21 -0.04 3.06 2.75 3dobB1 TYR 432 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 3dobB1 TYR 432 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 3dobB1 TYR 432 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 3dobB1 ALA 433 H 0.03 0.11 0.13 -0.55 8.40 8.12 3dobB1 ALA 433 HA -0.21 0.21 0.96 -0.75 4.34 4.55 3dobB1 ALA 433 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 3dobB1 ASP 434 H -0.08 0.15 0.19 -0.55 8.40 8.11 3dobB1 ASP 434 HA -0.03 0.01 0.58 -0.75 4.63 4.44 3dobB1 ASP 434 HB2 -0.03 0.01 0.15 -0.04 2.71 2.79 3dobB1 ASP 434 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 3dobB1 ASN 435 H -0.01 0.75 0.34 -0.55 8.53 9.06 3dobB1 ASN 435 HA 0.00 -0.14 0.43 -0.75 4.76 4.30 3dobB1 ASN 435 HB2 -0.00 0.14 -0.12 -0.04 2.88 2.85 3dobB1 ASN 435 HB3 0.00 0.01 0.17 -0.04 2.79 2.92 3dobB1 ASN 435 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.87 3dobB1 ASN 435 HD22 -0.01 0.05 -0.18 -0.04 7.74 7.56 3dobB1 GLN 436 H 0.00 0.30 -0.46 -0.55 8.47 7.76 3dobB1 GLN 436 HA 0.02 0.05 0.52 -0.75 4.36 4.19 3dobB1 GLN 436 HB2 0.02 0.08 0.17 -0.04 2.15 2.39 3dobB1 GLN 436 HB3 0.03 -0.04 0.15 -0.04 2.02 2.11 3dobB1 GLN 436 HG2 0.03 0.11 0.10 -0.04 2.40 2.60 3dobB1 GLN 436 HG3 0.04 -0.03 0.14 -0.04 2.39 2.49 3dobB1 GLN 436 HE21 0.06 0.30 0.22 -0.04 6.97 7.51 3dobB1 GLN 436 HE22 0.03 0.71 0.33 -0.04 7.69 8.72 3dobB1 PRO 437 HA 0.01 0.38 0.49 -0.51 4.44 4.81 3dobB1 PRO 437 HB2 0.01 -0.11 0.06 -0.04 2.28 2.21 3dobB1 PRO 437 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3dobB1 PRO 437 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 3dobB1 PRO 437 HG3 0.01 0.04 0.10 -0.04 2.03 2.15 3dobB1 PRO 437 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 3dobB1 PRO 437 HD3 0.01 0.22 0.31 -0.04 3.65 4.16 3dobB1 GLY 438 H 0.02 0.23 -0.09 -0.55 8.43 8.04 3dobB1 GLY 438 HA2 0.02 0.20 0.79 -0.51 4.01 4.51 3dobB1 GLY 438 HA3 0.01 -0.05 0.23 -0.51 4.01 3.68 3dobB1 VAL 439 H 0.00 0.69 0.33 -0.55 8.24 8.71 3dobB1 VAL 439 HA -0.01 0.16 0.70 -0.75 4.13 4.23 3dobB1 VAL 439 HB -0.05 0.06 -0.11 -0.04 2.12 1.98 3dobB1 VAL 439 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 3dobB1 VAL 439 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.75 3dobB1 SER 440 H -0.06 0.74 0.04 -0.55 8.46 8.63 3dobB1 SER 440 HA -0.11 0.15 0.93 -0.75 4.49 4.70 3dobB1 SER 440 HB2 -0.04 -0.06 -0.01 -0.04 3.95 3.79 3dobB1 SER 440 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.86 3dobB1 ILE 441 H -0.39 0.81 0.25 -0.55 8.25 8.37 3dobB1 ILE 441 HA -0.30 0.13 0.73 -0.75 4.18 3.99 3dobB1 ILE 441 HB -1.66 -0.05 0.08 -0.04 1.89 0.22 3dobB1 ILE 441 HG12 -0.57 0.02 -0.22 -0.04 1.49 0.68 3dobB1 ILE 441 HG13 -0.54 -0.00 -0.22 -0.04 1.21 0.41 3dobB1 ILE 441 HG23 -0.32 -0.00 -0.24 -0.04 0.93 0.32 3dobB1 ILE 441 HD13 -0.23 0.01 -0.32 -0.04 0.88 0.30 3dobB1 GLN 442 H -0.11 0.29 0.12 -0.55 8.47 8.23 3dobB1 GLN 442 HA -0.09 0.21 1.02 -0.75 4.36 4.74 3dobB1 GLN 442 HB2 0.12 -0.08 0.19 -0.04 2.15 2.34 3dobB1 GLN 442 HB3 0.18 0.04 -0.02 -0.04 2.02 2.17 3dobB1 GLN 442 HG2 -0.03 0.02 -0.14 -0.04 2.40 2.20 3dobB1 GLN 442 HG3 -0.04 0.04 -0.26 -0.04 2.39 2.09 3dobB1 GLN 442 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 3dobB1 GLN 442 HE22 -0.02 0.07 -0.04 -0.04 7.69 7.66 3dobB1 VAL 443 H -0.11 0.65 0.29 -0.55 8.24 8.52 3dobB1 VAL 443 HA 0.16 0.27 0.59 -0.75 4.13 4.39 3dobB1 VAL 443 HB -0.10 -0.11 0.11 -0.04 2.12 1.98 3dobB1 VAL 443 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3dobB1 VAL 443 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.68 3dobB1 TYR 444 H 0.26 0.71 0.37 -0.55 8.29 9.07 3dobB1 TYR 444 HA -0.03 0.24 1.13 -0.75 4.56 5.14 3dobB1 TYR 444 HB2 0.01 -0.03 -0.22 -0.04 3.06 2.78 3dobB1 TYR 444 HB3 0.01 -0.00 -0.19 -0.04 2.98 2.76 3dobB1 TYR 444 HD2 -0.01 0.06 -0.51 -0.04 7.15 6.64 3dobB1 TYR 444 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 3dobB1 GLU 445 H 0.17 0.55 0.28 -0.55 8.60 9.05 3dobB1 GLU 445 HA 0.12 0.38 0.91 -0.75 4.29 4.94 3dobB1 GLU 445 HB2 0.03 -0.02 -0.13 -0.04 2.09 1.94 3dobB1 GLU 445 HB3 0.15 -0.06 0.10 -0.04 1.99 2.14 3dobB1 GLU 445 HG2 0.11 -0.06 -0.09 -0.04 2.34 2.25 3dobB1 GLU 445 HG3 0.09 0.06 -0.08 -0.04 2.34 2.37 3dobB1 GLY 446 H 0.09 0.62 0.22 -0.55 8.43 8.81 3dobB1 GLY 446 HA2 0.07 -0.02 0.35 -0.51 4.01 3.91 3dobB1 GLY 446 HA3 0.09 0.15 0.91 -0.51 4.01 4.65 3dobB1 GLU 447 H 0.05 0.16 0.14 -0.55 8.60 8.39 3dobB1 GLU 447 HA 0.03 0.17 0.51 -0.75 4.29 4.25 3dobB1 GLU 447 HB2 0.05 0.05 0.00 -0.04 2.09 2.15 3dobB1 GLU 447 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 3dobB1 GLU 447 HG2 0.05 -0.05 -0.02 -0.04 2.34 2.28 3dobB1 GLU 447 HG3 0.04 0.06 -0.04 -0.04 2.34 2.36 3dobB1 ARG 448 H 0.02 0.02 -0.16 -0.55 8.46 7.79 3dobB1 ARG 448 HA 0.02 0.14 0.55 -0.75 4.34 4.30 3dobB1 ARG 448 HB2 -0.02 0.06 -0.20 -0.04 1.90 1.70 3dobB1 ARG 448 HB3 -0.03 -0.08 0.04 -0.04 1.80 1.69 3dobB1 ARG 448 HG2 0.03 -0.15 -0.03 -0.04 1.67 1.48 3dobB1 ARG 448 HG3 -0.02 0.19 -0.01 -0.04 1.67 1.79 3dobB1 ARG 448 HD2 0.07 -0.00 -0.13 -0.04 3.22 3.12 3dobB1 ARG 448 HD3 0.07 0.01 -0.17 -0.04 3.22 3.09 3dobB1 ALA 449 H -0.01 0.11 0.14 -0.55 8.40 8.09 3dobB1 ALA 449 HA -0.02 0.15 0.34 -0.75 4.34 4.06 3dobB1 ALA 449 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 3dobB1 MET 450 H -0.06 0.02 -0.12 -0.55 8.47 7.76 3dobB1 MET 450 HA -0.10 0.27 0.93 -0.75 4.52 4.87 3dobB1 MET 450 HB2 -0.08 -0.11 0.04 -0.04 2.15 1.96 3dobB1 MET 450 HB3 -0.09 0.06 0.04 -0.04 2.03 2.00 3dobB1 MET 450 HG2 -0.05 -0.11 -0.11 -0.04 2.63 2.32 3dobB1 MET 450 HG3 -0.06 0.01 -0.04 -0.04 2.56 2.43 3dobB1 MET 450 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 3dobB1 THR 451 H -0.22 0.73 0.12 -0.55 8.28 8.36 3dobB1 THR 451 HA -0.35 0.07 0.09 -0.75 4.39 3.45 3dobB1 THR 451 HB -2.04 -0.01 -0.13 -0.04 4.32 2.09 3dobB1 THR 451 HG23 -0.39 0.00 -0.44 -0.04 1.22 0.36 3dobB1 ARG 452 H -0.13 0.12 -0.29 -0.55 8.46 7.60 3dobB1 ARG 452 HA 0.01 0.11 0.42 -0.75 4.34 4.12 3dobB1 ARG 452 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 3dobB1 ARG 452 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.75 3dobB1 ARG 452 HG2 -0.08 -0.05 -0.06 -0.04 1.67 1.44 3dobB1 ARG 452 HG3 -0.07 0.05 -0.23 -0.04 1.67 1.38 3dobB1 ARG 452 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.05 3dobB1 ARG 452 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.10 3dobB1 ASP 453 H -0.07 0.34 -0.35 -0.55 8.40 7.77 3dobB1 ASP 453 HA -0.04 0.16 0.71 -0.75 4.63 4.71 3dobB1 ASP 453 HB2 -0.07 0.00 0.02 -0.04 2.71 2.63 3dobB1 ASP 453 HB3 -0.09 -0.03 0.13 -0.04 2.70 2.67 3dobB1 ASN 454 H 0.01 0.32 -0.52 -0.55 8.53 7.79 3dobB1 ASN 454 HA 0.10 0.11 0.89 -0.75 4.76 5.11 3dobB1 ASN 454 HB2 0.08 0.04 -0.13 -0.04 2.88 2.83 3dobB1 ASN 454 HB3 0.19 0.14 -0.03 -0.04 2.79 3.05 3dobB1 ASN 454 HD21 -0.02 0.37 -0.42 -0.04 7.03 6.92 3dobB1 ASN 454 HD22 -0.07 -0.07 -0.41 -0.04 7.74 7.15 3dobB1 HIS 455 H 0.25 0.63 0.29 -0.55 8.41 9.03 3dobB1 HIS 455 HA 0.06 0.12 0.75 -0.75 4.63 4.80 3dobB1 HIS 455 HB2 0.04 -0.01 -0.03 -0.04 3.26 3.23 3dobB1 HIS 455 HB3 0.05 0.02 0.16 -0.04 3.20 3.39 3dobB1 HIS 455 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 3dobB1 HIS 455 HE1 -0.01 -0.05 -0.08 -0.04 7.75 7.57 3dobB1 ARG 456 H -0.10 0.16 0.17 -0.55 8.46 8.13 3dobB1 ARG 456 HA -0.88 0.19 0.83 -0.75 4.34 3.72 3dobB1 ARG 456 HB2 -0.69 0.02 0.02 -0.04 1.90 1.21 3dobB1 ARG 456 HB3 -0.30 -0.02 0.06 -0.04 1.80 1.50 3dobB1 ARG 456 HG2 -0.37 -0.10 -0.12 -0.04 1.67 1.04 3dobB1 ARG 456 HG3 -0.89 0.19 0.05 -0.04 1.67 0.98 3dobB1 ARG 456 HD2 -0.21 -0.02 -0.11 -0.04 3.22 2.84 3dobB1 ARG 456 HD3 -0.30 -0.01 -0.10 -0.04 3.22 2.77 3dobB1 LEU 457 H -0.38 0.71 0.36 -0.55 8.37 8.52 3dobB1 LEU 457 HA -0.28 0.16 0.88 -0.75 4.35 4.35 3dobB1 LEU 457 HB2 -0.15 0.01 -0.05 -0.04 1.64 1.42 3dobB1 LEU 457 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.44 3dobB1 LEU 457 HG -0.27 0.05 -0.29 -0.04 1.64 1.09 3dobB1 LEU 457 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3dobB1 LEU 457 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.66 3dobB1 GLY 458 H -0.23 0.28 0.25 -0.55 8.43 8.18 3dobB1 GLY 458 HA2 -0.08 0.06 0.38 -0.51 4.01 3.86 3dobB1 GLY 458 HA3 -0.06 0.11 0.40 -0.51 4.01 3.94 3dobB1 THR 459 H -0.01 0.32 0.23 -0.55 8.28 8.27 3dobB1 THR 459 HA -0.08 0.35 1.00 -0.75 4.39 4.90 3dobB1 THR 459 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 3dobB1 THR 459 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3dobB1 PHE 460 H -0.27 0.66 0.31 -0.55 8.34 8.48 3dobB1 PHE 460 HA -0.03 0.06 0.13 -0.75 4.62 4.03 3dobB1 PHE 460 HB2 -0.03 0.01 0.16 -0.04 3.15 3.25 3dobB1 PHE 460 HB3 -0.04 0.10 0.14 -0.04 3.06 3.22 3dobB1 PHE 460 HD2 -0.05 0.11 -0.32 -0.04 7.28 6.98 3dobB1 PHE 460 HE2 -0.06 -0.00 -0.24 -0.04 7.38 7.04 3dobB1 PHE 460 HZ -0.03 -0.02 -0.44 -0.04 7.32 6.79 3dobB1 GLU 461 H 0.16 0.16 0.14 -0.55 8.60 8.52 3dobB1 GLU 461 HA -0.05 0.25 1.01 -0.75 4.29 4.74 3dobB1 GLU 461 HB2 0.05 -0.02 -0.04 -0.04 2.09 2.04 3dobB1 GLU 461 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 3dobB1 GLU 461 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 3dobB1 GLU 461 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 3dobB1 LEU 462 H -0.01 0.66 0.26 -0.55 8.37 8.74 3dobB1 LEU 462 HA 0.10 0.16 0.61 -0.75 4.35 4.47 3dobB1 LEU 462 HB2 0.12 0.01 -0.15 -0.04 1.64 1.57 3dobB1 LEU 462 HB3 0.04 -0.06 0.03 -0.04 1.64 1.60 3dobB1 LEU 462 HG 0.06 0.12 -0.21 -0.04 1.64 1.57 3dobB1 LEU 462 HD13 0.12 0.05 -0.36 -0.04 0.93 0.70 3dobB1 LEU 462 HD23 0.07 -0.03 -0.25 -0.04 0.89 0.63 3dobB1 SER 463 H 0.04 0.17 0.01 -0.55 8.46 8.14 3dobB1 SER 463 HA 0.02 0.22 1.09 -0.75 4.49 5.07 3dobB1 SER 463 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 3dobB1 SER 463 HB3 0.02 -0.04 -0.13 -0.04 3.93 3.74 3dobB1 GLY 464 H 0.02 0.16 0.19 -0.55 8.43 8.25 3dobB1 GLY 464 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 3dobB1 GLY 464 HA3 0.02 0.03 0.48 -0.51 4.01 4.03 3dobB1 ILE 465 H 0.02 0.39 -0.23 -0.55 8.25 7.88 3dobB1 ILE 465 HA 0.02 -0.01 0.43 -0.75 4.18 3.87 3dobB1 ILE 465 HB 0.02 0.05 -0.13 -0.04 1.89 1.79 3dobB1 ILE 465 HG12 0.03 -0.07 -0.17 -0.04 1.49 1.23 3dobB1 ILE 465 HG13 0.03 -0.00 -0.28 -0.04 1.21 0.92 3dobB1 ILE 465 HG23 0.02 0.02 -0.11 -0.04 0.93 0.83 3dobB1 ILE 465 HD13 0.03 -0.04 -0.31 -0.04 0.88 0.52 3dobB1 PRO 466 HA 0.01 0.08 0.53 -0.51 4.44 4.56 3dobB1 PRO 466 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 3dobB1 PRO 466 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3dobB1 PRO 466 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3dobB1 PRO 466 HG3 0.01 0.08 0.09 -0.04 2.03 2.18 3dobB1 PRO 466 HD2 0.02 -0.01 0.18 -0.04 3.68 3.82 3dobB1 PRO 466 HD3 0.02 0.20 0.33 -0.04 3.65 4.16 3dobB1 PRO 467 HA 0.01 0.01 0.49 -0.51 4.44 4.44 3dobB1 PRO 467 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3dobB1 PRO 467 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 3dobB1 PRO 467 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 3dobB1 PRO 467 HG3 0.00 0.07 0.09 -0.04 2.03 2.16 3dobB1 PRO 467 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 3dobB1 PRO 467 HD3 0.01 0.15 0.20 -0.04 3.65 3.96 3dobB1 ALA 468 H 0.00 0.12 0.28 -0.55 8.40 8.26 3dobB1 ALA 468 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3dobB1 ALA 468 HB3 0.01 0.04 -0.04 -0.04 1.41 1.37 3dobB1 PRO 469 HA -0.02 -0.06 0.60 -0.51 4.44 4.46 3dobB1 PRO 469 HB2 -0.01 0.16 -0.02 -0.04 2.28 2.37 3dobB1 PRO 469 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 3dobB1 PRO 469 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 3dobB1 PRO 469 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 3dobB1 PRO 469 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 3dobB1 PRO 469 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 3dobB1 ARG 470 H -0.03 0.00 0.12 -0.55 8.46 7.99 3dobB1 ARG 470 HA -0.01 0.03 0.09 -0.75 4.34 3.69 3dobB1 ARG 470 HB2 -0.07 0.19 -0.44 -0.04 1.90 1.54 3dobB1 ARG 470 HB3 -0.08 -0.24 -0.32 -0.04 1.80 1.11 3dobB1 ARG 470 HG2 -0.05 -0.11 0.03 -0.04 1.67 1.49 3dobB1 ARG 470 HG3 -0.05 0.11 -0.21 -0.04 1.67 1.48 3dobB1 ARG 470 HD2 -0.20 0.12 0.08 -0.04 3.22 3.18 3dobB1 ARG 470 HD3 -0.10 -0.10 0.06 -0.04 3.22 3.04 3dobB1 GLY 471 H 0.02 0.07 0.19 -0.55 8.43 8.16 3dobB1 GLY 471 HA2 0.03 0.01 0.35 -0.51 4.01 3.88 3dobB1 GLY 471 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 3dobB1 VAL 472 H 0.01 0.29 -0.25 -0.55 8.24 7.74 3dobB1 VAL 472 HA 0.01 0.14 0.79 -0.75 4.13 4.32 3dobB1 VAL 472 HB 0.01 0.07 0.05 -0.04 2.12 2.20 3dobB1 VAL 472 HG13 0.01 -0.04 -0.08 -0.04 0.97 0.82 3dobB1 VAL 472 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 3dobB1 PRO 473 HA 0.02 0.02 0.50 -0.51 4.44 4.48 3dobB1 PRO 473 HB2 0.04 -0.05 -0.05 -0.04 2.28 2.18 3dobB1 PRO 473 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 3dobB1 PRO 473 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 3dobB1 PRO 473 HG3 0.02 0.15 -0.00 -0.04 2.03 2.15 3dobB1 PRO 473 HD2 0.03 -0.17 0.18 -0.04 3.68 3.67 3dobB1 PRO 473 HD3 0.01 0.22 0.11 -0.04 3.65 3.95 3dobB1 GLN 474 H 0.03 0.04 0.18 -0.55 8.47 8.17 3dobB1 GLN 474 HA 0.04 0.38 0.89 -0.75 4.36 4.92 3dobB1 GLN 474 HB2 0.03 -0.16 0.25 -0.04 2.15 2.22 3dobB1 GLN 474 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3dobB1 GLN 474 HG2 0.01 0.16 -0.13 -0.04 2.40 2.40 3dobB1 GLN 474 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 3dobB1 GLN 474 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3dobB1 GLN 474 HE22 0.00 0.04 -0.02 -0.04 7.69 7.68 3dobB1 ILE 475 H 0.10 1.09 0.22 -0.55 8.25 9.10 3dobB1 ILE 475 HA 0.08 0.21 0.98 -0.75 4.18 4.70 3dobB1 ILE 475 HB 0.15 -0.04 -0.03 -0.04 1.89 1.93 3dobB1 ILE 475 HG12 0.08 0.07 -0.32 -0.04 1.49 1.28 3dobB1 ILE 475 HG13 0.06 -0.01 -0.25 -0.04 1.21 0.97 3dobB1 ILE 475 HG23 0.08 -0.01 -0.30 -0.04 0.93 0.66 3dobB1 ILE 475 HD13 0.05 -0.00 -0.29 -0.04 0.88 0.60 3dobB1 GLU 476 H 0.09 0.52 0.27 -0.55 8.60 8.93 3dobB1 GLU 476 HA 0.13 0.20 0.82 -0.75 4.29 4.68 3dobB1 GLU 476 HB2 0.07 0.01 0.15 -0.04 2.09 2.29 3dobB1 GLU 476 HB3 0.08 0.01 -0.09 -0.04 1.99 1.95 3dobB1 GLU 476 HG2 0.05 0.02 -0.11 -0.04 2.34 2.26 3dobB1 GLU 476 HG3 0.05 -0.03 -0.08 -0.04 2.34 2.24 3dobB1 VAL 477 H 0.26 0.68 0.41 -0.55 8.24 9.03 3dobB1 VAL 477 HA 0.20 0.43 1.16 -0.75 4.13 5.17 3dobB1 VAL 477 HB 0.37 -0.00 0.12 -0.04 2.12 2.57 3dobB1 VAL 477 HG13 0.28 -0.02 -0.20 -0.04 0.97 0.99 3dobB1 VAL 477 HG23 0.04 0.00 -0.21 -0.04 0.95 0.74 3dobB1 THR 478 H 0.19 0.65 0.36 -0.55 8.28 8.93 3dobB1 THR 478 HA 0.21 0.30 1.22 -0.75 4.39 5.36 3dobB1 THR 478 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 3dobB1 THR 478 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 3dobB1 PHE 479 H 0.35 0.55 0.31 -0.55 8.34 9.00 3dobB1 PHE 479 HA 0.05 0.23 0.98 -0.75 4.62 5.12 3dobB1 PHE 479 HB2 0.05 -0.01 0.09 -0.04 3.15 3.24 3dobB1 PHE 479 HB3 0.04 -0.00 -0.13 -0.04 3.06 2.93 3dobB1 PHE 479 HD2 0.05 -0.04 -0.35 -0.04 7.28 6.90 3dobB1 PHE 479 HE2 0.02 -0.00 -0.20 -0.04 7.38 7.16 3dobB1 PHE 479 HZ 0.01 0.13 -0.27 -0.04 7.32 7.14 3dobB1 ASN 480 H 0.03 0.61 0.31 -0.55 8.53 8.93 3dobB1 ASN 480 HA 0.08 0.27 1.13 -0.75 4.76 5.48 3dobB1 ASN 480 HB2 0.04 -0.01 -0.07 -0.04 2.88 2.80 3dobB1 ASN 480 HB3 0.01 -0.05 0.15 -0.04 2.79 2.87 3dobB1 ASN 480 HD21 0.01 -0.05 -0.22 -0.04 7.03 6.72 3dobB1 ASN 480 HD22 0.00 -0.07 -0.23 -0.04 7.74 7.41 3dobB1 ILE 481 H 0.06 0.84 0.37 -0.55 8.25 8.97 3dobB1 ILE 481 HA 0.02 0.40 1.08 -0.75 4.18 4.93 3dobB1 ILE 481 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 3dobB1 ILE 481 HG12 0.06 0.01 -0.20 -0.04 1.49 1.32 3dobB1 ILE 481 HG13 0.10 -0.05 -0.27 -0.04 1.21 0.95 3dobB1 ILE 481 HG23 0.03 0.06 -0.24 -0.04 0.93 0.74 3dobB1 ILE 481 HD13 0.09 0.00 -0.11 -0.04 0.88 0.81 3dobB1 ASP 482 H 0.01 0.46 0.18 -0.55 8.40 8.50 3dobB1 ASP 482 HA 0.01 0.20 0.72 -0.75 4.63 4.81 3dobB1 ASP 482 HB2 0.00 -0.04 0.20 -0.04 2.71 2.83 3dobB1 ASP 482 HB3 0.00 0.11 0.07 -0.04 2.70 2.83 3dobB1 ALA 483 H 0.01 0.17 0.16 -0.55 8.40 8.19 3dobB1 ALA 483 HA 0.01 0.20 0.35 -0.75 4.34 4.15 3dobB1 ALA 483 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3dobB1 ASN 484 H 0.01 -0.01 -0.21 -0.55 8.53 7.77 3dobB1 ASN 484 HA 0.01 0.23 0.77 -0.75 4.76 5.01 3dobB1 ASN 484 HB2 0.00 -0.09 0.02 -0.04 2.88 2.77 3dobB1 ASN 484 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 3dobB1 ASN 484 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 3dobB1 ASN 484 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 3dobB1 GLY 485 H 0.01 0.47 -0.42 -0.55 8.43 7.95 3dobB1 GLY 485 HA2 0.02 0.10 0.19 -0.51 4.01 3.81 3dobB1 GLY 485 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 3dobB1 ILE 486 H 0.00 -0.07 -0.29 -0.55 8.25 7.34 3dobB1 ILE 486 HA -0.01 0.16 0.69 -0.75 4.18 4.27 3dobB1 ILE 486 HB -0.01 -0.12 0.07 -0.04 1.89 1.80 3dobB1 ILE 486 HG12 -0.01 -0.11 0.07 -0.04 1.49 1.40 3dobB1 ILE 486 HG13 -0.00 0.02 -0.09 -0.04 1.21 1.10 3dobB1 ILE 486 HG23 -0.02 0.05 -0.21 -0.04 0.93 0.70 3dobB1 ILE 486 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 3dobB1 LEU 487 H -0.02 0.56 0.30 -0.55 8.37 8.66 3dobB1 LEU 487 HA -0.02 0.35 0.93 -0.75 4.35 4.85 3dobB1 LEU 487 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.60 3dobB1 LEU 487 HB3 -0.05 -0.01 0.17 -0.04 1.64 1.70 3dobB1 LEU 487 HG -0.21 -0.05 -0.36 -0.04 1.64 0.97 3dobB1 LEU 487 HD13 -0.10 0.03 -0.15 -0.04 0.93 0.67 3dobB1 LEU 487 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 3dobB1 ASN 488 H -0.05 0.68 0.38 -0.55 8.53 9.00 3dobB1 ASN 488 HA -0.10 0.25 1.00 -0.75 4.76 5.15 3dobB1 ASN 488 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.95 3dobB1 ASN 488 HB3 -0.06 0.02 -0.07 -0.04 2.79 2.64 3dobB1 ASN 488 HD21 -0.03 -0.04 -0.14 -0.04 7.03 6.78 3dobB1 ASN 488 HD22 -0.03 0.03 -0.15 -0.04 7.74 7.56 3dobB1 VAL 489 H -0.16 0.59 0.28 -0.55 8.24 8.40 3dobB1 VAL 489 HA -0.19 0.46 1.19 -0.75 4.13 4.83 3dobB1 VAL 489 HB -0.07 -0.08 0.06 -0.04 2.12 1.99 3dobB1 VAL 489 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 3dobB1 VAL 489 HG23 -1.02 -0.01 -0.19 -0.04 0.95 -0.31 3dobB1 SER 490 H 0.07 0.66 0.39 -0.55 8.46 9.04 3dobB1 SER 490 HA -0.04 0.23 1.14 -0.75 4.49 5.07 3dobB1 SER 490 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 3dobB1 SER 490 HB3 0.02 0.08 0.02 -0.04 3.93 4.01 3dobB1 ALA 491 H 0.16 0.70 0.38 -0.55 8.40 9.10 3dobB1 ALA 491 HA 0.16 0.43 0.88 -0.75 4.34 5.05 3dobB1 ALA 491 HB3 0.25 -0.03 -0.09 -0.04 1.41 1.50 3dobB1 GLU 492 H 0.10 0.52 0.24 -0.55 8.60 8.92 3dobB1 GLU 492 HA 0.07 0.39 0.46 -0.75 4.29 4.45 3dobB1 GLU 492 HB2 0.04 0.08 -0.12 -0.04 2.09 2.05 3dobB1 GLU 492 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 3dobB1 GLU 492 HG2 0.05 -0.02 -0.12 -0.04 2.34 2.21 3dobB1 GLU 492 HG3 0.05 -0.11 -0.08 -0.04 2.34 2.17 3dobB1 ASP 493 H 0.05 0.55 0.12 -0.55 8.40 8.57 3dobB1 ASP 493 HA 0.05 0.19 0.81 -0.75 4.63 4.93 3dobB1 ASP 493 HB2 0.04 0.12 0.06 -0.04 2.71 2.89 3dobB1 ASP 493 HB3 0.03 -0.16 0.19 -0.04 2.70 2.73 3dobB1 LYS 494 H 0.04 0.75 0.40 -0.55 8.42 9.06 3dobB1 LYS 494 HA 0.03 0.07 0.27 -0.75 4.32 3.94 3dobB1 LYS 494 HB2 0.03 0.02 0.23 -0.04 1.87 2.11 3dobB1 LYS 494 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 3dobB1 LYS 494 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 3dobB1 LYS 494 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 3dobB1 LYS 494 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 3dobB1 LYS 494 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 3dobB1 LYS 494 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3dobB1 LYS 494 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 3dobB1 SER 495 H 0.03 -0.05 -0.35 -0.55 8.46 7.54 3dobB1 SER 495 HA 0.02 0.19 0.55 -0.75 4.49 4.50 3dobB1 SER 495 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 3dobB1 SER 495 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 3dobB1 THR 496 H 0.02 -0.02 0.02 -0.55 8.28 7.76 3dobB1 THR 496 HA 0.01 0.19 0.58 -0.75 4.39 4.42 3dobB1 THR 496 HB 0.02 0.05 0.15 -0.04 4.32 4.50 3dobB1 THR 496 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 3dobB1 GLY 497 H 0.02 0.29 -0.33 -0.55 8.43 7.87 3dobB1 GLY 497 HA2 0.02 0.08 0.24 -0.51 4.01 3.85 3dobB1 GLY 497 HA3 0.02 0.05 0.42 -0.51 4.01 3.98 3dobB1 LYS 498 H 0.02 -0.06 -0.47 -0.55 8.42 7.36 3dobB1 LYS 498 HA 0.02 0.08 0.54 -0.75 4.32 4.20 3dobB1 LYS 498 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 3dobB1 LYS 498 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 3dobB1 LYS 498 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 3dobB1 LYS 498 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 3dobB1 LYS 498 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 3dobB1 LYS 498 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 3dobB1 LYS 498 HE2 0.01 -0.04 0.04 -0.04 2.99 2.97 3dobB1 LYS 498 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 3dobB1 SER 499 H 0.02 0.18 0.27 -0.55 8.46 8.38 3dobB1 SER 499 HA 0.05 0.35 1.12 -0.75 4.49 5.26 3dobB1 SER 499 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 3dobB1 SER 499 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 3dobB1 ASN 500 H 0.04 0.68 0.44 -0.55 8.53 9.15 3dobB1 ASN 500 HA -0.12 0.08 0.54 -0.75 4.76 4.51 3dobB1 ASN 500 HB2 0.09 0.02 -0.11 -0.04 2.88 2.85 3dobB1 ASN 500 HB3 0.14 -0.05 -0.04 -0.04 2.79 2.79 3dobB1 ASN 500 HD21 0.06 -0.10 0.12 -0.04 7.03 7.06 3dobB1 ASN 500 HD22 0.23 0.51 0.17 -0.04 7.74 8.60 3dobB1 ARG 501 H -0.44 0.33 0.26 -0.55 8.46 8.06 3dobB1 ARG 501 HA -0.54 0.35 0.95 -0.75 4.34 4.35 3dobB1 ARG 501 HB2 -0.17 0.01 -0.10 -0.04 1.90 1.61 3dobB1 ARG 501 HB3 -0.20 -0.06 0.00 -0.04 1.80 1.51 3dobB1 ARG 501 HG2 -0.18 -0.08 -0.34 -0.04 1.67 1.03 3dobB1 ARG 501 HG3 -0.16 0.12 -0.13 -0.04 1.67 1.45 3dobB1 ARG 501 HD2 -0.09 -0.03 -0.12 -0.04 3.22 2.94 3dobB1 ARG 501 HD3 -0.08 -0.03 -0.14 -0.04 3.22 2.92 3dobB1 ILE 502 H -0.41 0.54 0.32 -0.55 8.25 8.14 3dobB1 ILE 502 HA -0.20 0.15 0.57 -0.75 4.18 3.93 3dobB1 ILE 502 HB -0.06 0.07 -0.05 -0.04 1.89 1.81 3dobB1 ILE 502 HG12 0.14 0.01 -0.07 -0.04 1.49 1.53 3dobB1 ILE 502 HG13 -0.05 -0.09 -0.04 -0.04 1.21 1.00 3dobB1 ILE 502 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.79 3dobB1 ILE 502 HD13 0.10 0.01 -0.27 -0.04 0.88 0.68 3dobB1 THR 503 H -0.09 0.17 0.14 -0.55 8.28 7.94 3dobB1 THR 503 HA -0.08 0.26 1.04 -0.75 4.39 4.85 3dobB1 THR 503 HB -0.06 -0.03 0.12 -0.04 4.32 4.31 3dobB1 THR 503 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 3dobB1 ILE 504 H -0.07 0.96 0.35 -0.55 8.25 8.93 3dobB1 ILE 504 HA -0.05 0.13 0.95 -0.75 4.18 4.46 3dobB1 ILE 504 HB -0.07 -0.04 0.13 -0.04 1.89 1.87 3dobB1 ILE 504 HG12 -0.07 0.15 -0.12 -0.04 1.49 1.41 3dobB1 ILE 504 HG13 -0.07 -0.07 -0.51 -0.04 1.21 0.52 3dobB1 ILE 504 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.85 3dobB1 ILE 504 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.52 3dobB1 GLN 505 H -0.02 0.16 0.10 -0.55 8.47 8.16 3dobB1 GLN 505 HA -0.02 0.05 0.53 -0.75 4.36 4.17 3dobB1 GLN 505 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 3dobB1 GLN 505 HB3 -0.01 0.08 -0.10 -0.04 2.02 1.95 3dobB1 GLN 505 HG2 -0.02 0.00 -0.11 -0.04 2.40 2.23 3dobB1 GLN 505 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.34 3dobB1 GLN 505 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 3dobB1 GLN 505 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 3dobB1 ASN 506 H -0.00 0.12 0.10 -0.55 8.53 8.20 3dobB1 ASN 506 HA 0.01 0.13 0.79 -0.75 4.76 4.94 3dobB1 ASN 506 HB2 0.01 0.03 -0.14 -0.04 2.88 2.74 3dobB1 ASN 506 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 3dobB1 ASN 506 HD21 0.02 -0.03 0.05 -0.04 7.03 7.02 3dobB1 ASN 506 HD22 0.02 0.07 0.10 -0.04 7.74 7.89 3dobB1 GLU 507 H 0.01 0.26 -0.09 -0.55 8.60 8.24 3dobB1 GLU 507 HA 0.01 0.23 0.75 -0.75 4.29 4.52 3dobB1 GLU 507 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 3dobB1 GLU 507 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 3dobB1 GLU 507 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 3dobB1 GLU 507 HG3 0.00 -0.09 -0.45 -0.04 2.34 1.76 3dobB1 LYS 508 H 0.01 0.20 -0.40 -0.55 8.42 7.68 3dobB1 LYS 508 HA 0.01 -0.04 0.40 -0.75 4.32 3.94 3dobB1 LYS 508 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 3dobB1 LYS 508 HB3 0.01 0.03 -0.03 -0.04 1.79 1.75 3dobB1 LYS 508 HG2 0.01 -0.02 0.06 -0.04 1.46 1.48 3dobB1 LYS 508 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 3dobB1 LYS 508 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 3dobB1 LYS 508 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 3dobB1 LYS 508 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3dobB1 LYS 508 HE3 0.01 0.05 0.01 -0.04 2.99 3.03 3dobB1 GLY 509 H 0.01 0.10 0.11 -0.55 8.43 8.11 3dobB1 GLY 509 HA2 0.00 -0.05 0.34 -0.51 4.01 3.80 3dobB1 GLY 509 HA3 0.00 0.22 0.65 -0.51 4.01 4.38 3dobB1 ARG 510 H 0.01 0.55 0.10 -0.55 8.46 8.57 3dobB1 ARG 510 HA 0.00 0.08 0.51 -0.75 4.34 4.18 3dobB1 ARG 510 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 3dobB1 ARG 510 HB3 0.02 -0.03 0.11 -0.04 1.80 1.87 3dobB1 ARG 510 HG2 0.06 0.02 -0.03 -0.04 1.67 1.68 3dobB1 ARG 510 HG3 0.05 -0.04 -0.22 -0.04 1.67 1.41 3dobB1 ARG 510 HD2 -0.03 -0.03 -0.15 -0.04 3.22 2.97 3dobB1 ARG 510 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 3dobB1 LEU 511 H 0.02 0.11 -0.00 -0.55 8.37 7.95 3dobB1 LEU 511 HA -0.02 0.15 0.86 -0.75 4.35 4.59 3dobB1 LEU 511 HB2 0.03 0.01 -0.00 -0.04 1.64 1.64 3dobB1 LEU 511 HB3 0.03 -0.00 0.05 -0.04 1.64 1.67 3dobB1 LEU 511 HG -0.04 0.01 0.12 -0.04 1.64 1.70 3dobB1 LEU 511 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 3dobB1 LEU 511 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 3dobB1 THR 512 H -0.00 0.14 0.05 -0.55 8.28 7.93 3dobB1 THR 512 HA 0.01 0.19 0.57 -0.75 4.39 4.40 3dobB1 THR 512 HB 0.01 0.00 0.17 -0.04 4.32 4.46 3dobB1 THR 512 HG23 0.00 0.07 -0.01 -0.04 1.22 1.24 3dobB1 GLN 513 H 0.01 0.22 0.17 -0.55 8.47 8.32 3dobB1 GLN 513 HA 0.02 0.15 0.55 -0.75 4.36 4.32 3dobB1 GLN 513 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 3dobB1 GLN 513 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3dobB1 GLN 513 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 3dobB1 GLN 513 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.26 3dobB1 GLN 513 HE21 0.02 0.09 0.01 -0.04 6.97 7.05 3dobB1 GLN 513 HE22 0.02 -0.10 0.07 -0.04 7.69 7.64 3dobB1 SER 514 H 0.01 0.07 -0.16 -0.55 8.46 7.83 3dobB1 SER 514 HA 0.02 0.13 0.44 -0.75 4.49 4.32 3dobB1 SER 514 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 3dobB1 SER 514 HB3 0.01 0.08 0.06 -0.04 3.93 4.04 3dobB1 ASP 515 H 0.01 0.02 -0.15 -0.55 8.40 7.73 3dobB1 ASP 515 HA 0.01 0.09 0.57 -0.75 4.63 4.55 3dobB1 ASP 515 HB2 0.00 0.21 0.11 -0.04 2.71 2.99 3dobB1 ASP 515 HB3 -0.01 0.06 0.01 -0.04 2.70 2.71 3dobB1 ILE 516 H 0.02 0.39 -0.31 -0.55 8.25 7.80 3dobB1 ILE 516 HA 0.03 0.01 0.26 -0.75 4.18 3.74 3dobB1 ILE 516 HB 0.02 0.07 0.17 -0.04 1.89 2.10 3dobB1 ILE 516 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 3dobB1 ILE 516 HG13 0.03 -0.06 -0.09 -0.04 1.21 1.04 3dobB1 ILE 516 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 3dobB1 ILE 516 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.67 3dobB1 ASP 517 H 0.03 0.56 -0.10 -0.55 8.40 8.34 3dobB1 ASP 517 HA 0.04 0.02 0.38 -0.75 4.63 4.32 3dobB1 ASP 517 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 3dobB1 ASP 517 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.66 3dobB1 ARG 518 H 0.04 0.45 -0.25 -0.55 8.46 8.15 3dobB1 ARG 518 HA 0.11 0.01 0.50 -0.75 4.34 4.20 3dobB1 ARG 518 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 3dobB1 ARG 518 HB3 0.03 0.12 0.14 -0.04 1.80 2.05 3dobB1 ARG 518 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 3dobB1 ARG 518 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 3dobB1 ARG 518 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 3dobB1 ARG 518 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3dobB1 MET 519 H 0.04 0.56 -0.08 -0.55 8.47 8.45 3dobB1 MET 519 HA 0.05 0.02 0.54 -0.75 4.52 4.37 3dobB1 MET 519 HB2 0.04 0.12 0.17 -0.04 2.15 2.44 3dobB1 MET 519 HB3 0.05 -0.12 0.06 -0.04 2.03 1.98 3dobB1 MET 519 HG2 0.03 0.00 0.05 -0.04 2.63 2.68 3dobB1 MET 519 HG3 0.03 0.10 0.06 -0.04 2.56 2.70 3dobB1 MET 519 HE3 0.01 -0.01 -0.22 -0.04 2.10 1.83 3dobB1 VAL 520 H 0.06 0.62 -0.02 -0.55 8.24 8.35 3dobB1 VAL 520 HA 0.06 0.03 0.67 -0.75 4.13 4.13 3dobB1 VAL 520 HB 0.04 -0.03 0.10 -0.04 2.12 2.20 3dobB1 VAL 520 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 3dobB1 VAL 520 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 3dobB1 HIS 521 H 0.15 0.53 -0.12 -0.55 8.41 8.43 3dobB1 HIS 521 HA 0.01 0.01 0.57 -0.75 4.63 4.47 3dobB1 HIS 521 HB2 0.01 0.03 0.16 -0.04 3.26 3.42 3dobB1 HIS 521 HB3 0.02 0.11 0.23 -0.04 3.20 3.52 3dobB1 HIS 521 HD2 -0.02 -0.06 0.10 -0.04 6.97 6.95 3dobB1 HIS 521 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3dobB1 GLU 522 H 0.04 0.68 -0.02 -0.55 8.60 8.75 3dobB1 GLU 522 HA -0.09 -0.01 0.55 -0.75 4.29 3.99 3dobB1 GLU 522 HB2 0.08 0.10 0.17 -0.04 2.09 2.39 3dobB1 GLU 522 HB3 0.22 -0.05 0.00 -0.04 1.99 2.13 3dobB1 GLU 522 HG2 0.07 -0.06 0.06 -0.04 2.34 2.36 3dobB1 GLU 522 HG3 -0.06 0.07 0.09 -0.04 2.34 2.41 3dobB1 ALA 523 H 0.08 0.50 -0.19 -0.55 8.40 8.25 3dobB1 ALA 523 HA 0.12 -0.02 0.39 -0.75 4.34 4.08 3dobB1 ALA 523 HB3 0.06 0.03 0.03 -0.04 1.41 1.48 3dobB1 LYS 524 H 0.07 0.46 -0.17 -0.55 8.42 8.22 3dobB1 LYS 524 HA 0.03 0.01 0.53 -0.75 4.32 4.15 3dobB1 LYS 524 HB2 0.06 0.02 0.14 -0.04 1.87 2.04 3dobB1 LYS 524 HB3 0.11 0.16 0.22 -0.04 1.79 2.24 3dobB1 LYS 524 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 3dobB1 LYS 524 HG3 0.02 -0.01 -0.19 -0.04 1.46 1.24 3dobB1 LYS 524 HD2 0.02 -0.02 0.09 -0.04 1.69 1.74 3dobB1 LYS 524 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 3dobB1 LYS 524 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 3dobB1 LYS 524 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.94 3dobB1 GLN 525 H -0.04 0.59 0.03 -0.55 8.47 8.50 3dobB1 GLN 525 HA -0.16 -0.01 0.44 -0.75 4.36 3.87 3dobB1 GLN 525 HB2 -0.50 0.09 0.19 -0.04 2.15 1.89 3dobB1 GLN 525 HB3 -0.59 -0.07 0.08 -0.04 2.02 1.41 3dobB1 GLN 525 HG2 -0.15 -0.05 0.06 -0.04 2.40 2.21 3dobB1 GLN 525 HG3 -0.25 0.31 0.09 -0.04 2.39 2.49 3dobB1 GLN 525 HE21 -0.21 -0.02 -0.01 -0.04 6.97 6.69 3dobB1 GLN 525 HE22 -0.13 -0.01 0.01 -0.04 7.69 7.52 3dobB1 PHE 526 H 0.04 0.58 -0.30 -0.55 8.34 8.11 3dobB1 PHE 526 HA -0.01 0.08 0.72 -0.75 4.62 4.65 3dobB1 PHE 526 HB2 -0.01 0.12 0.12 -0.04 3.15 3.34 3dobB1 PHE 526 HB3 -0.01 -0.16 0.21 -0.04 3.06 3.06 3dobB1 PHE 526 HD2 -0.02 0.09 0.03 -0.04 7.28 7.33 3dobB1 PHE 526 HE2 -0.03 -0.01 0.00 -0.04 7.38 7.29 3dobB1 PHE 526 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 3dobB1 GLU 527 H 0.03 0.50 -0.33 -0.55 8.60 8.26 3dobB1 GLU 527 HA 0.06 0.04 0.45 -0.75 4.29 4.08 3dobB1 GLU 527 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 3dobB1 GLU 527 HB3 0.03 0.19 0.19 -0.04 1.99 2.36 3dobB1 GLU 527 HG2 0.01 0.16 0.15 -0.04 2.34 2.62 3dobB1 GLU 527 HG3 0.01 -0.08 -0.08 -0.04 2.34 2.15 3dobB1 LYS 528 H 0.02 0.21 -0.02 -0.55 8.42 8.08 3dobB1 LYS 528 HA 0.02 0.10 0.55 -0.75 4.32 4.24 3dobB1 LYS 528 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 3dobB1 LYS 528 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 3dobB1 LYS 528 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 3dobB1 LYS 528 HG3 0.01 0.01 0.05 -0.04 1.46 1.50 3dobB1 LYS 528 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3dobB1 LYS 528 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3dobB1 LYS 528 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 3dobB1 LYS 528 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3dobB1 GLU 529 H 0.07 0.14 -0.13 -0.55 8.60 8.13 3dobB1 GLU 529 HA 0.05 0.05 0.50 -0.75 4.29 4.14 3dobB1 GLU 529 HB2 0.19 0.12 0.16 -0.04 2.09 2.51 3dobB1 GLU 529 HB3 0.08 0.00 0.01 -0.04 1.99 2.04 3dobB1 GLU 529 HG2 0.17 0.02 0.04 -0.04 2.34 2.53 3dobB1 GLU 529 HG3 0.08 -0.01 0.06 -0.04 2.34 2.43 3dobB1 ASP 530 H 0.08 0.73 -0.00 -0.55 8.40 8.66 3dobB1 ASP 530 HA 0.01 -0.04 0.47 -0.75 4.63 4.32 3dobB1 ASP 530 HB2 0.05 0.18 0.21 -0.04 2.71 3.11 3dobB1 ASP 530 HB3 0.02 -0.03 0.06 -0.04 2.70 2.72 3dobB1 GLY 531 H 0.03 0.37 -0.43 -0.55 8.43 7.85 3dobB1 GLY 531 HA2 0.01 0.04 0.50 -0.51 4.01 4.04 3dobB1 GLY 531 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 3dobB1 GLU 532 H 0.01 0.40 -0.08 -0.55 8.60 8.39 3dobB1 GLU 532 HA 0.01 0.08 0.71 -0.75 4.29 4.33 3dobB1 GLU 532 HB2 0.01 0.14 0.23 -0.04 2.09 2.42 3dobB1 GLU 532 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 3dobB1 GLU 532 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3dobB1 GLU 532 HG3 0.01 0.08 0.07 -0.04 2.34 2.47 3dobB1 GLN 533 H 0.00 0.41 -0.06 -0.55 8.47 8.27 3dobB1 GLN 533 HA -0.01 0.09 0.51 -0.75 4.36 4.20 3dobB1 GLN 533 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 3dobB1 GLN 533 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 3dobB1 GLN 533 HG2 -0.03 0.03 0.00 -0.04 2.40 2.37 3dobB1 GLN 533 HG3 -0.02 0.01 0.07 -0.04 2.39 2.41 3dobB1 GLN 533 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 3dobB1 GLN 533 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 3dobB1 ARG 534 H -0.00 0.19 -0.47 -0.55 8.46 7.62 3dobB1 ARG 534 HA -0.01 0.08 0.51 -0.75 4.34 4.16 3dobB1 ARG 534 HB2 -0.00 0.13 0.23 -0.04 1.90 2.22 3dobB1 ARG 534 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 3dobB1 ARG 534 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 3dobB1 ARG 534 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 3dobB1 ARG 534 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 3dobB1 ARG 534 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3dobB1 GLU 535 H -0.00 0.25 -0.18 -0.55 8.60 8.12 3dobB1 GLU 535 HA -0.00 0.10 0.38 -0.75 4.29 4.02 3dobB1 GLU 535 HB2 0.00 -0.04 0.11 -0.04 2.09 2.11 3dobB1 GLU 535 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 3dobB1 GLU 535 HG2 0.00 0.25 0.18 -0.04 2.34 2.72 3dobB1 GLU 535 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.19 3dobB1 ARG 536 H -0.00 0.16 -0.48 -0.55 8.46 7.58 3dobB1 ARG 536 HA 0.00 0.02 0.30 -0.75 4.34 3.91 3dobB1 ARG 536 HB2 -0.01 0.12 0.00 -0.04 1.90 1.98 3dobB1 ARG 536 HB3 -0.00 -0.07 0.10 -0.04 1.80 1.79 3dobB1 ARG 536 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 3dobB1 ARG 536 HG3 -0.00 0.37 0.12 -0.04 1.67 2.12 3dobB1 ARG 536 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3dobB1 ARG 536 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 3dobB1 VAL 537 H -0.00 0.33 -0.66 -0.55 8.24 7.36 3dobB1 VAL 537 HA 0.00 0.21 0.87 -0.75 4.13 4.46 3dobB1 VAL 537 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 3dobB1 VAL 537 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3dobB1 VAL 537 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 3dobB1 ARG 540 HA 0.04 -0.08 0.13 -0.75 4.34 3.67 3dobB1 ARG 540 HB2 0.01 -0.15 0.10 -0.04 1.90 1.82 3dobB1 ARG 540 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 3dobB1 ARG 540 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 3dobB1 ARG 540 HG3 -0.04 -0.01 -0.06 -0.04 1.67 1.52 3dobB1 ARG 540 HD2 -0.01 0.01 0.08 -0.04 3.22 3.26 3dobB1 ARG 540 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.17 3dobB1 ASN 541 H 0.06 0.10 0.07 -0.55 8.53 8.22 3dobB1 ASN 541 HA 0.28 -0.02 0.28 -0.75 4.76 4.54 3dobB1 ASN 541 HB2 -0.13 0.17 0.05 -0.04 2.88 2.93 3dobB1 ASN 541 HB3 -0.32 0.02 0.38 -0.04 2.79 2.82 3dobB1 ASN 541 HD21 -0.47 -0.08 0.01 -0.04 7.03 6.44 3dobB1 ASN 541 HD22 -0.53 0.33 0.12 -0.04 7.74 7.63 3dobB1 GLN 542 H 0.11 0.06 -0.27 -0.55 8.47 7.83 3dobB1 GLN 542 HA 0.14 0.24 0.64 -0.75 4.36 4.63 3dobB1 GLN 542 HB2 0.14 -0.09 0.03 -0.04 2.15 2.19 3dobB1 GLN 542 HB3 0.25 -0.06 -0.13 -0.04 2.02 2.03 3dobB1 GLN 542 HG2 0.11 0.07 -0.15 -0.04 2.40 2.39 3dobB1 GLN 542 HG3 0.10 0.17 -0.17 -0.04 2.39 2.45 3dobB1 GLN 542 HE21 0.13 -0.05 0.02 -0.04 6.97 7.03 3dobB1 GLN 542 HE22 0.10 0.16 0.04 -0.04 7.69 7.95 3dobB1 LEU 543 H 0.11 0.63 0.33 -0.55 8.37 8.90 3dobB1 LEU 543 HA -0.01 0.07 1.09 -0.75 4.35 4.74 3dobB1 LEU 543 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 3dobB1 LEU 543 HB3 -0.06 0.10 0.07 -0.04 1.64 1.71 3dobB1 LEU 543 HG 0.08 0.02 -0.26 -0.04 1.64 1.44 3dobB1 LEU 543 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.60 3dobB1 LEU 543 HD23 -0.29 0.02 -0.05 -0.04 0.89 0.52 3dobB1 GLU 544 H -0.05 0.15 0.07 -0.55 8.60 8.22 3dobB1 GLU 544 HA 0.06 0.17 0.73 -0.75 4.29 4.50 3dobB1 GLU 544 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 3dobB1 GLU 544 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 3dobB1 GLU 544 HG2 -0.24 0.05 -0.05 -0.04 2.34 2.05 3dobB1 GLU 544 HG3 -0.18 -0.04 0.01 -0.04 2.34 2.09