============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 38.376 -7.051 -14.669 -99.200 -91.000 TYR 4 0.840 39.109 -13.882 -13.727 -99.200 -91.000 TRP 10 1.040 21.234 -20.434 -16.626 -99.200 -91.000 TRP6 10 1.020 23.310 -21.503 -16.997 -99.200 -91.000 TYR 18 0.840 43.838 -13.685 -10.240 -99.200 -91.000 TYR 24 0.840 56.930 -12.409 -14.067 -99.200 -91.000 PHE 35 1.000 52.412 -20.072 -3.228 -99.200 -91.000 PHE 44 1.000 49.020 -2.341 4.536 -99.200 -91.000 TYR 54 0.840 51.361 0.578 -9.020 -99.200 -91.000 PHE 86 1.000 25.030 -0.772 -21.598 -99.200 -91.000 TYR 111 0.840 32.632 10.762 -25.360 -99.200 -91.000 PHE 124 1.000 41.229 11.920 -20.209 -99.200 -91.000 HIS 125 0.900 46.172 8.259 -14.288 -99.200 -91.000 TRP 128 1.040 46.457 16.094 -5.548 -99.200 -91.000 TRP6 128 1.020 47.287 14.916 -3.676 -99.200 -91.000 PHE 138 1.000 51.702 7.090 -33.319 -99.200 -91.000 TYR 153 0.840 44.484 19.780 -17.667 -99.200 -91.000 PHE 178 1.000 25.658 -13.215 -23.176 -99.200 -91.000 TYR 179 0.840 27.423 -7.411 -29.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nqoB1 THR 380 HA -0.03 -0.04 0.37 -0.75 4.39 3.94 2nqoB1 THR 380 HB -0.03 -0.19 0.10 -0.04 4.32 4.16 2nqoB1 THR 380 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2nqoB1 THR 381 H 0.09 0.58 0.35 -0.55 8.28 8.75 2nqoB1 THR 381 HA 0.08 0.14 0.73 -0.75 4.39 4.59 2nqoB1 THR 381 HB 0.04 0.04 -0.18 -0.04 4.32 4.18 2nqoB1 THR 381 HG23 0.27 -0.00 -0.14 -0.04 1.22 1.31 2nqoB1 HIS 382 H 0.18 0.30 0.21 -0.55 8.41 8.55 2nqoB1 HIS 382 HA 0.05 0.30 1.21 -0.75 4.63 5.44 2nqoB1 HIS 382 HB2 -0.00 -0.10 -0.26 -0.04 3.26 2.87 2nqoB1 HIS 382 HB3 0.01 0.07 -0.10 -0.04 3.20 3.14 2nqoB1 HIS 382 HD2 -0.00 0.06 -0.29 -0.04 6.97 6.70 2nqoB1 HIS 382 HE1 -0.09 -0.06 -0.29 -0.04 7.75 7.26 2nqoB1 TYR 383 H -0.83 0.76 0.39 -0.55 8.29 8.07 2nqoB1 TYR 383 HA -0.11 0.18 0.87 -0.75 4.56 4.76 2nqoB1 TYR 383 HB2 -0.11 0.03 0.05 -0.04 3.06 2.98 2nqoB1 TYR 383 HB3 -0.09 0.04 -0.05 -0.04 2.98 2.84 2nqoB1 TYR 383 HD2 -0.14 0.01 -0.23 -0.04 7.15 6.75 2nqoB1 TYR 383 HE2 -0.48 -0.02 -0.13 -0.04 6.85 6.19 2nqoB1 SER 384 H 0.06 0.22 0.17 -0.55 8.46 8.36 2nqoB1 SER 384 HA -0.07 0.24 1.09 -0.75 4.49 4.99 2nqoB1 SER 384 HB2 0.07 -0.04 -0.07 -0.04 3.95 3.87 2nqoB1 SER 384 HB3 0.06 -0.04 -0.02 -0.04 3.93 3.89 2nqoB1 VAL 385 H -0.00 0.65 0.34 -0.55 8.24 8.67 2nqoB1 VAL 385 HA -0.01 0.17 0.82 -0.75 4.13 4.36 2nqoB1 VAL 385 HB 0.02 -0.06 -0.00 -0.04 2.12 2.03 2nqoB1 VAL 385 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.80 2nqoB1 VAL 385 HG23 0.08 0.02 -0.31 -0.04 0.95 0.70 2nqoB1 ALA 386 H -0.09 0.30 0.11 -0.55 8.40 8.17 2nqoB1 ALA 386 HA 0.02 0.28 0.82 -0.75 4.34 4.70 2nqoB1 ALA 386 HB3 0.08 0.02 -0.09 -0.04 1.41 1.38 2nqoB1 ASP 387 H 0.04 0.44 0.17 -0.55 8.40 8.50 2nqoB1 ASP 387 HA -0.28 0.30 1.02 -0.75 4.63 4.91 2nqoB1 ASP 387 HB2 0.05 -0.10 0.18 -0.04 2.71 2.81 2nqoB1 ASP 387 HB3 0.09 0.08 -0.03 -0.04 2.70 2.80 2nqoB1 ARG 388 H -0.42 0.17 0.16 -0.55 8.46 7.82 2nqoB1 ARG 388 HA 0.03 0.15 0.42 -0.75 4.34 4.19 2nqoB1 ARG 388 HB2 -0.30 0.05 0.12 -0.04 1.90 1.74 2nqoB1 ARG 388 HB3 -0.47 -0.01 0.15 -0.04 1.80 1.43 2nqoB1 ARG 388 HG2 -2.19 -0.12 -0.01 -0.04 1.67 -0.69 2nqoB1 ARG 388 HG3 -1.01 0.06 -0.33 -0.04 1.67 0.35 2nqoB1 ARG 388 HD2 -0.80 0.02 -0.03 -0.04 3.22 2.38 2nqoB1 ARG 388 HD3 -0.47 0.02 0.01 -0.04 3.22 2.74 2nqoB1 TRP 389 H 0.01 -0.03 -0.23 -0.55 7.97 7.17 2nqoB1 TRP 389 HA 0.03 0.22 0.60 -0.75 4.62 4.72 2nqoB1 TRP 389 HB2 0.01 -0.09 0.02 -0.04 3.23 3.13 2nqoB1 TRP 389 HB3 0.01 0.07 0.09 -0.04 3.23 3.36 2nqoB1 TRP 389 HD1 0.01 0.06 0.00 -0.04 7.22 7.26 2nqoB1 TRP 389 HE1 0.00 0.03 -0.02 -0.04 10.20 10.17 2nqoB1 TRP 389 HE3 -0.01 -0.05 0.02 -0.04 7.59 7.50 2nqoB1 TRP 389 HZ2 -0.00 0.03 -0.01 -0.04 7.44 7.42 2nqoB1 TRP 389 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.09 2nqoB1 TRP 389 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 2nqoB1 GLY 390 H 0.17 0.26 -0.35 -0.55 8.43 7.96 2nqoB1 GLY 390 HA2 0.13 0.05 0.24 -0.51 4.01 3.92 2nqoB1 GLY 390 HA3 0.12 0.23 0.81 -0.51 4.01 4.67 2nqoB1 ASN 391 H 0.20 -0.10 -0.12 -0.55 8.53 7.96 2nqoB1 ASN 391 HA 0.08 0.18 0.56 -0.75 4.76 4.83 2nqoB1 ASN 391 HB2 0.14 -0.14 0.01 -0.04 2.88 2.85 2nqoB1 ASN 391 HB3 0.07 0.07 -0.05 -0.04 2.79 2.83 2nqoB1 ASN 391 HD21 0.03 0.07 -0.07 -0.04 7.03 7.02 2nqoB1 ASN 391 HD22 0.21 -0.10 -0.05 -0.04 7.74 7.76 2nqoB1 ALA 392 H 0.05 0.29 0.18 -0.55 8.40 8.37 2nqoB1 ALA 392 HA 0.04 0.24 0.90 -0.75 4.34 4.77 2nqoB1 ALA 392 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2nqoB1 VAL 393 H 0.01 0.74 0.29 -0.55 8.24 8.73 2nqoB1 VAL 393 HA -0.02 0.17 0.92 -0.75 4.13 4.45 2nqoB1 VAL 393 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 2nqoB1 VAL 393 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 2nqoB1 VAL 393 HG23 -0.00 -0.00 -0.26 -0.04 0.95 0.65 2nqoB1 SER 394 H -0.06 0.25 0.07 -0.55 8.46 8.18 2nqoB1 SER 394 HA -0.11 0.20 0.96 -0.75 4.49 4.78 2nqoB1 SER 394 HB2 0.03 0.00 -0.10 -0.04 3.95 3.85 2nqoB1 SER 394 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 2nqoB1 VAL 395 H -0.70 0.78 0.28 -0.55 8.24 8.05 2nqoB1 VAL 395 HA -0.28 0.23 1.19 -0.75 4.13 4.51 2nqoB1 VAL 395 HB -1.92 -0.01 0.06 -0.04 2.12 0.21 2nqoB1 VAL 395 HG13 -0.49 -0.01 -0.24 -0.04 0.97 0.19 2nqoB1 VAL 395 HG23 -0.36 -0.00 -0.25 -0.04 0.95 0.30 2nqoB1 THR 396 H -0.08 0.29 0.18 -0.55 8.28 8.12 2nqoB1 THR 396 HA 0.07 0.28 1.13 -0.75 4.39 5.12 2nqoB1 THR 396 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 2nqoB1 THR 396 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.11 2nqoB1 TYR 397 H 0.38 0.59 0.33 -0.55 8.29 9.04 2nqoB1 TYR 397 HA -0.00 0.16 0.75 -0.75 4.56 4.71 2nqoB1 TYR 397 HB2 0.01 -0.01 0.18 -0.04 3.06 3.19 2nqoB1 TYR 397 HB3 0.00 0.02 -0.17 -0.04 2.98 2.80 2nqoB1 TYR 397 HD2 0.06 0.04 0.01 -0.04 7.15 7.22 2nqoB1 TYR 397 HE2 0.06 0.00 -0.09 -0.04 6.85 6.78 2nqoB1 THR 398 H -0.02 0.32 0.25 -0.55 8.28 8.27 2nqoB1 THR 398 HA -0.19 0.16 0.61 -0.75 4.39 4.21 2nqoB1 THR 398 HB -0.01 0.14 -0.15 -0.04 4.32 4.25 2nqoB1 THR 398 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 2nqoB1 ILE 399 H -0.08 0.34 0.14 -0.55 8.25 8.10 2nqoB1 ILE 399 HA -0.02 0.17 0.80 -0.75 4.18 4.38 2nqoB1 ILE 399 HB 0.01 -0.10 0.10 -0.04 1.89 1.86 2nqoB1 ILE 399 HG12 -0.11 -0.01 -0.06 -0.04 1.49 1.27 2nqoB1 ILE 399 HG13 -0.06 0.15 -0.08 -0.04 1.21 1.18 2nqoB1 ILE 399 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 2nqoB1 ILE 399 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 2nqoB1 ASN 400 H -0.01 0.05 -0.01 -0.55 8.53 8.01 2nqoB1 ASN 400 HA 0.05 0.03 0.33 -0.75 4.76 4.42 2nqoB1 ASN 400 HB2 0.04 -0.06 -0.23 -0.04 2.88 2.59 2nqoB1 ASN 400 HB3 0.04 0.03 0.37 -0.04 2.79 3.19 2nqoB1 ASN 400 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2nqoB1 ASN 400 HD22 0.04 0.33 0.00 -0.04 7.74 8.07 2nqoB1 ALA 401 H 0.04 0.13 0.13 -0.55 8.40 8.16 2nqoB1 ALA 401 HA 0.08 0.11 0.52 -0.75 4.34 4.31 2nqoB1 ALA 401 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2nqoB1 SER 402 H 0.04 0.14 0.13 -0.55 8.46 8.22 2nqoB1 SER 402 HA -0.15 0.05 0.45 -0.75 4.49 4.09 2nqoB1 SER 402 HB2 0.11 0.01 0.16 -0.04 3.95 4.19 2nqoB1 SER 402 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2nqoB1 TYR 403 H -0.35 0.13 0.19 -0.55 8.29 7.71 2nqoB1 TYR 403 HA 0.00 -0.02 0.27 -0.75 4.56 4.06 2nqoB1 TYR 403 HB2 0.00 0.32 0.06 -0.04 3.06 3.41 2nqoB1 TYR 403 HB3 0.00 -0.07 0.15 -0.04 2.98 3.03 2nqoB1 TYR 403 HD2 0.01 0.04 -0.17 -0.04 7.15 6.98 2nqoB1 TYR 403 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2nqoB1 GLY 404 H 0.01 0.53 -0.40 -0.55 8.43 8.02 2nqoB1 GLY 404 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 2nqoB1 GLY 404 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 2nqoB1 SER 405 H 0.04 0.63 0.24 -0.55 8.46 8.83 2nqoB1 SER 405 HA 0.03 0.06 0.48 -0.75 4.49 4.30 2nqoB1 SER 405 HB2 0.02 -0.03 0.13 -0.04 3.95 4.04 2nqoB1 SER 405 HB3 0.03 0.09 -0.17 -0.04 3.93 3.84 2nqoB1 ALA 406 H 0.07 0.51 -0.26 -0.55 8.40 8.17 2nqoB1 ALA 406 HA 0.06 0.07 0.29 -0.75 4.34 4.00 2nqoB1 ALA 406 HB3 0.02 0.06 0.03 -0.04 1.41 1.48 2nqoB1 ALA 407 H 0.01 0.03 -0.61 -0.55 8.40 7.29 2nqoB1 ALA 407 HA -0.02 0.16 0.89 -0.75 4.34 4.61 2nqoB1 ALA 407 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2nqoB1 SER 408 H -0.06 0.17 0.15 -0.55 8.46 8.18 2nqoB1 SER 408 HA -0.15 0.23 0.95 -0.75 4.49 4.77 2nqoB1 SER 408 HB2 -0.08 -0.03 -0.12 -0.04 3.95 3.68 2nqoB1 SER 408 HB3 -0.13 -0.01 -0.21 -0.04 3.93 3.54 2nqoB1 ILE 409 H -0.50 0.45 0.17 -0.55 8.25 7.82 2nqoB1 ILE 409 HA -0.18 0.15 0.75 -0.75 4.18 4.14 2nqoB1 ILE 409 HB -0.86 -0.09 0.18 -0.04 1.89 1.08 2nqoB1 ILE 409 HG12 -0.56 0.03 -0.05 -0.04 1.49 0.86 2nqoB1 ILE 409 HG13 -0.37 0.02 -0.01 -0.04 1.21 0.81 2nqoB1 ILE 409 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 2nqoB1 ILE 409 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.74 2nqoB1 ASP 410 H -0.09 0.23 0.14 -0.55 8.40 8.14 2nqoB1 ASP 410 HA -0.06 -0.02 0.37 -0.75 4.63 4.16 2nqoB1 ASP 410 HB2 -0.04 0.05 0.15 -0.04 2.71 2.82 2nqoB1 ASP 410 HB3 -0.03 0.03 0.11 -0.04 2.70 2.76 2nqoB1 GLY 411 H -0.03 0.12 0.18 -0.55 8.43 8.15 2nqoB1 GLY 411 HA2 -0.00 0.02 0.38 -0.51 4.01 3.89 2nqoB1 GLY 411 HA3 -0.00 0.18 0.64 -0.51 4.01 4.32 2nqoB1 ALA 412 H -0.05 0.45 -0.34 -0.55 8.40 7.91 2nqoB1 ALA 412 HA 0.09 0.21 0.84 -0.75 4.34 4.72 2nqoB1 ALA 412 HB3 0.13 0.00 0.03 -0.04 1.41 1.53 2nqoB1 GLY 413 H -0.05 0.16 0.09 -0.55 8.43 8.08 2nqoB1 GLY 413 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.72 2nqoB1 GLY 413 HA3 0.05 0.13 0.38 -0.51 4.01 4.06 2nqoB1 PHE 414 H -0.25 0.08 -0.14 -0.55 8.34 7.47 2nqoB1 PHE 414 HA 0.02 0.25 1.06 -0.75 4.62 5.20 2nqoB1 PHE 414 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 2nqoB1 PHE 414 HB3 0.01 0.08 -0.11 -0.04 3.06 3.00 2nqoB1 PHE 414 HD2 0.01 0.21 -0.25 -0.04 7.28 7.22 2nqoB1 PHE 414 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2nqoB1 PHE 414 HZ 0.01 0.00 -0.03 -0.04 7.32 7.27 2nqoB1 LEU 415 H 0.17 0.14 0.09 -0.55 8.37 8.23 2nqoB1 LEU 415 HA -0.01 0.09 0.47 -0.75 4.35 4.14 2nqoB1 LEU 415 HB2 0.11 -0.06 0.02 -0.04 1.64 1.67 2nqoB1 LEU 415 HB3 0.09 0.13 -0.15 -0.04 1.64 1.66 2nqoB1 LEU 415 HG 0.09 -0.04 -0.09 -0.04 1.64 1.56 2nqoB1 LEU 415 HD13 0.25 0.00 -0.02 -0.04 0.93 1.12 2nqoB1 LEU 415 HD23 0.05 0.02 -0.25 -0.04 0.89 0.66 2nqoB1 LEU 416 H 0.01 0.86 0.38 -0.55 8.37 9.08 2nqoB1 LEU 416 HA 0.15 0.06 0.74 -0.75 4.35 4.55 2nqoB1 LEU 416 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 2nqoB1 LEU 416 HB3 0.05 0.05 0.09 -0.04 1.64 1.79 2nqoB1 LEU 416 HG -0.11 -0.03 -0.08 -0.04 1.64 1.37 2nqoB1 LEU 416 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2nqoB1 LEU 416 HD23 0.12 -0.00 0.02 -0.04 0.89 0.98 2nqoB1 ASN 417 H 0.08 0.12 0.23 -0.55 8.53 8.42 2nqoB1 ASN 417 HA 0.04 0.14 0.68 -0.75 4.76 4.86 2nqoB1 ASN 417 HB2 0.02 -0.04 0.14 -0.04 2.88 2.96 2nqoB1 ASN 417 HB3 0.03 0.10 0.22 -0.04 2.79 3.11 2nqoB1 ASN 417 HD21 0.06 0.04 0.06 -0.04 7.03 7.15 2nqoB1 ASN 417 HD22 0.07 0.06 0.14 -0.04 7.74 7.97 2nqoB1 ASN 418 H 0.03 0.49 0.14 -0.55 8.53 8.65 2nqoB1 ASN 418 HA 0.04 0.19 0.77 -0.75 4.76 5.01 2nqoB1 ASN 418 HB2 0.03 0.02 0.17 -0.04 2.88 3.05 2nqoB1 ASN 418 HB3 0.03 0.06 -0.09 -0.04 2.79 2.74 2nqoB1 ASN 418 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2nqoB1 ASN 418 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 2nqoB1 GLU 419 H 0.04 0.18 -0.19 -0.55 8.60 8.09 2nqoB1 GLU 419 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2nqoB1 GLU 419 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 2nqoB1 GLU 419 HB3 0.00 0.09 -0.08 -0.04 1.99 1.96 2nqoB1 GLU 419 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.34 2nqoB1 GLU 419 HG3 -0.05 0.06 0.04 -0.04 2.34 2.35 2nqoB1 MET 420 H 0.07 0.08 -0.34 -0.55 8.47 7.74 2nqoB1 MET 420 HA 0.27 0.12 0.38 -0.75 4.52 4.54 2nqoB1 MET 420 HB2 0.10 0.01 -0.01 -0.04 2.15 2.21 2nqoB1 MET 420 HB3 0.18 0.06 0.01 -0.04 2.03 2.24 2nqoB1 MET 420 HG2 0.11 -0.09 0.01 -0.04 2.63 2.62 2nqoB1 MET 420 HG3 0.10 0.05 0.00 -0.04 2.56 2.67 2nqoB1 MET 420 HE3 0.05 0.01 -0.02 -0.04 2.10 2.09 2nqoB1 ASP 421 H 0.06 0.29 -0.37 -0.55 8.40 7.83 2nqoB1 ASP 421 HA 0.07 0.12 0.41 -0.75 4.63 4.48 2nqoB1 ASP 421 HB2 0.02 0.00 0.12 -0.04 2.71 2.82 2nqoB1 ASP 421 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2nqoB1 ASP 422 H 0.01 0.46 -0.54 -0.55 8.40 7.79 2nqoB1 ASP 422 HA 0.05 -0.00 0.61 -0.75 4.63 4.54 2nqoB1 ASP 422 HB2 -0.09 0.20 0.10 -0.04 2.71 2.88 2nqoB1 ASP 422 HB3 -0.08 0.28 0.03 -0.04 2.70 2.88 2nqoB1 PHE 423 H 0.14 0.41 -0.30 -0.55 8.34 8.04 2nqoB1 PHE 423 HA 0.03 0.04 0.55 -0.75 4.62 4.50 2nqoB1 PHE 423 HB2 0.02 0.32 0.10 -0.04 3.15 3.55 2nqoB1 PHE 423 HB3 0.02 0.01 -0.22 -0.04 3.06 2.82 2nqoB1 PHE 423 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 2nqoB1 PHE 423 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 2nqoB1 PHE 423 HZ 0.02 0.26 -0.39 -0.04 7.32 7.16 2nqoB1 SER 424 H 0.25 0.82 0.20 -0.55 8.46 9.19 2nqoB1 SER 424 HA 0.10 0.14 0.57 -0.75 4.49 4.55 2nqoB1 SER 424 HB2 0.10 -0.08 -0.11 -0.04 3.95 3.82 2nqoB1 SER 424 HB3 0.10 0.06 -0.15 -0.04 3.93 3.89 2nqoB1 ILE 425 H 0.07 0.29 0.05 -0.55 8.25 8.11 2nqoB1 ILE 425 HA 0.02 0.09 0.58 -0.75 4.18 4.11 2nqoB1 ILE 425 HB 0.02 -0.04 0.10 -0.04 1.89 1.94 2nqoB1 ILE 425 HG12 0.04 0.07 0.05 -0.04 1.49 1.61 2nqoB1 ILE 425 HG13 0.03 0.03 -0.22 -0.04 1.21 1.01 2nqoB1 ILE 425 HG23 0.07 0.03 -0.09 -0.04 0.93 0.89 2nqoB1 ILE 425 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2nqoB1 LYS 426 H 0.04 0.11 -0.35 -0.55 8.42 7.66 2nqoB1 LYS 426 HA 0.02 0.10 0.41 -0.75 4.32 4.09 2nqoB1 LYS 426 HB2 0.01 0.16 -0.10 -0.04 1.87 1.91 2nqoB1 LYS 426 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.64 2nqoB1 LYS 426 HG2 0.02 0.13 -0.16 -0.04 1.46 1.41 2nqoB1 LYS 426 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2nqoB1 LYS 426 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 2nqoB1 LYS 426 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2nqoB1 LYS 426 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2nqoB1 LYS 426 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2nqoB1 PRO 427 HA 0.05 0.23 0.57 -0.51 4.44 4.78 2nqoB1 PRO 427 HB2 0.03 0.02 0.09 -0.04 2.28 2.37 2nqoB1 PRO 427 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 2nqoB1 PRO 427 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2nqoB1 PRO 427 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2nqoB1 PRO 427 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 2nqoB1 PRO 427 HD3 0.02 0.16 0.12 -0.04 3.65 3.90 2nqoB1 GLY 428 H 0.06 0.31 0.29 -0.55 8.43 8.54 2nqoB1 GLY 428 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 2nqoB1 GLY 428 HA3 0.04 0.06 0.39 -0.51 4.01 3.99 2nqoB1 ASN 429 H 0.04 0.48 -0.48 -0.55 8.53 8.02 2nqoB1 ASN 429 HA 0.01 0.12 0.64 -0.75 4.76 4.78 2nqoB1 ASN 429 HB2 0.02 -0.04 -0.01 -0.04 2.88 2.81 2nqoB1 ASN 429 HB3 0.03 0.19 0.17 -0.04 2.79 3.14 2nqoB1 ASN 429 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 2nqoB1 ASN 429 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2nqoB1 PRO 430 HA 0.04 0.31 0.35 -0.51 4.44 4.63 2nqoB1 PRO 430 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 2nqoB1 PRO 430 HB3 0.00 0.07 -0.06 -0.04 2.02 2.00 2nqoB1 PRO 430 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 2nqoB1 PRO 430 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 2nqoB1 PRO 430 HD2 0.00 0.02 0.26 -0.04 3.68 3.92 2nqoB1 PRO 430 HD3 -0.00 0.30 0.28 -0.04 3.65 4.19 2nqoB1 ASN 431 H 0.04 0.34 0.24 -0.55 8.53 8.60 2nqoB1 ASN 431 HA -0.02 0.21 0.65 -0.75 4.76 4.84 2nqoB1 ASN 431 HB2 -0.02 0.00 0.29 -0.04 2.88 3.11 2nqoB1 ASN 431 HB3 0.04 0.21 0.17 -0.04 2.79 3.16 2nqoB1 ASN 431 HD21 0.21 -0.09 0.00 -0.04 7.03 7.11 2nqoB1 ASN 431 HD22 0.09 0.31 0.10 -0.04 7.74 8.20 2nqoB1 LEU 432 H -0.18 0.22 0.17 -0.55 8.37 8.02 2nqoB1 LEU 432 HA -0.20 0.13 0.37 -0.75 4.35 3.89 2nqoB1 LEU 432 HB2 -0.84 -0.04 0.08 -0.04 1.64 0.80 2nqoB1 LEU 432 HB3 -0.63 0.02 0.08 -0.04 1.64 1.07 2nqoB1 LEU 432 HG -0.16 0.02 0.12 -0.04 1.64 1.57 2nqoB1 LEU 432 HD13 -0.14 -0.00 0.03 -0.04 0.93 0.78 2nqoB1 LEU 432 HD23 -0.11 0.02 0.06 -0.04 0.89 0.81 2nqoB1 TYR 433 H -0.13 -0.03 -0.51 -0.55 8.29 7.07 2nqoB1 TYR 433 HA 0.02 0.30 0.95 -0.75 4.56 5.07 2nqoB1 TYR 433 HB2 0.03 0.02 0.05 -0.04 3.06 3.12 2nqoB1 TYR 433 HB3 0.03 -0.09 0.22 -0.04 2.98 3.10 2nqoB1 TYR 433 HD2 0.01 0.12 -0.05 -0.04 7.15 7.19 2nqoB1 TYR 433 HE2 -0.00 0.06 -0.07 -0.04 6.85 6.79 2nqoB1 GLY 434 H 0.03 0.56 -0.13 -0.55 8.43 8.34 2nqoB1 GLY 434 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2nqoB1 GLY 434 HA3 0.07 0.16 0.54 -0.51 4.01 4.27 2nqoB1 LEU 435 H 0.12 -0.15 -0.21 -0.55 8.37 7.58 2nqoB1 LEU 435 HA 0.15 0.20 0.65 -0.75 4.35 4.60 2nqoB1 LEU 435 HB2 0.14 -0.09 0.04 -0.04 1.64 1.68 2nqoB1 LEU 435 HB3 0.13 0.11 -0.00 -0.04 1.64 1.83 2nqoB1 LEU 435 HG 0.19 -0.07 -0.13 -0.04 1.64 1.60 2nqoB1 LEU 435 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 2nqoB1 LEU 435 HD23 0.15 0.04 -0.00 -0.04 0.89 1.04 2nqoB1 VAL 436 H 0.19 0.18 0.20 -0.55 8.24 8.25 2nqoB1 VAL 436 HA 0.09 0.34 0.78 -0.75 4.13 4.59 2nqoB1 VAL 436 HB 0.12 -0.12 -0.01 -0.04 2.12 2.06 2nqoB1 VAL 436 HG13 0.04 0.05 -0.39 -0.04 0.97 0.63 2nqoB1 VAL 436 HG23 0.30 -0.00 -0.03 -0.04 0.95 1.17 2nqoB1 GLY 437 H 0.09 0.24 0.17 -0.55 8.43 8.39 2nqoB1 GLY 437 HA2 0.09 0.11 0.58 -0.51 4.01 4.28 2nqoB1 GLY 437 HA3 0.09 0.08 0.23 -0.51 4.01 3.90 2nqoB1 GLY 438 H 0.06 0.04 0.02 -0.55 8.43 8.00 2nqoB1 GLY 438 HA2 0.05 0.23 0.93 -0.51 4.01 4.71 2nqoB1 GLY 438 HA3 0.05 -0.01 0.40 -0.51 4.01 3.94 2nqoB1 ASP 439 H 0.03 0.12 0.18 -0.55 8.40 8.18 2nqoB1 ASP 439 HA 0.03 0.24 0.72 -0.75 4.63 4.87 2nqoB1 ASP 439 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 2nqoB1 ASP 439 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 2nqoB1 ALA 440 H 0.03 -0.00 0.09 -0.55 8.40 7.97 2nqoB1 ALA 440 HA 0.04 0.11 0.38 -0.75 4.34 4.11 2nqoB1 ALA 440 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 2nqoB1 ASN 441 H 0.07 -0.08 -0.52 -0.55 8.53 7.45 2nqoB1 ASN 441 HA 0.15 0.33 0.97 -0.75 4.76 5.46 2nqoB1 ASN 441 HB2 0.07 -0.02 -0.06 -0.04 2.88 2.83 2nqoB1 ASN 441 HB3 0.10 -0.06 0.03 -0.04 2.79 2.82 2nqoB1 ASN 441 HD21 0.05 0.69 0.32 -0.04 7.03 8.05 2nqoB1 ASN 441 HD22 0.10 -0.06 -0.06 -0.04 7.74 7.68 2nqoB1 ALA 442 H 0.08 0.42 -0.25 -0.55 8.40 8.10 2nqoB1 ALA 442 HA 0.05 0.25 0.65 -0.75 4.34 4.53 2nqoB1 ALA 442 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2nqoB1 ILE 443 H -0.16 0.16 0.13 -0.55 8.25 7.83 2nqoB1 ILE 443 HA -1.03 0.12 0.54 -0.75 4.18 3.06 2nqoB1 ILE 443 HB -0.24 -0.01 0.09 -0.04 1.89 1.69 2nqoB1 ILE 443 HG12 -1.09 0.01 -0.07 -0.04 1.49 0.30 2nqoB1 ILE 443 HG13 -0.26 0.07 -0.06 -0.04 1.21 0.92 2nqoB1 ILE 443 HG23 -0.41 -0.02 -0.19 -0.04 0.93 0.27 2nqoB1 ILE 443 HD13 -0.10 -0.00 -0.04 -0.04 0.88 0.69 2nqoB1 GLU 444 H -0.35 0.31 0.19 -0.55 8.60 8.19 2nqoB1 GLU 444 HA -0.09 0.11 0.71 -0.75 4.29 4.27 2nqoB1 GLU 444 HB2 -0.02 0.02 -0.05 -0.04 2.09 2.01 2nqoB1 GLU 444 HB3 -0.01 0.09 -0.08 -0.04 1.99 1.94 2nqoB1 GLU 444 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 2nqoB1 GLU 444 HG3 -0.03 0.06 -0.27 -0.04 2.34 2.05 2nqoB1 ALA 445 H -0.03 0.13 0.12 -0.55 8.40 8.08 2nqoB1 ALA 445 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2nqoB1 ALA 445 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2nqoB1 ASN 446 H 0.04 0.10 0.21 -0.55 8.53 8.33 2nqoB1 ASN 446 HA 0.06 0.00 0.33 -0.75 4.76 4.40 2nqoB1 ASN 446 HB2 0.03 0.21 -0.06 -0.04 2.88 3.02 2nqoB1 ASN 446 HB3 0.03 -0.01 0.15 -0.04 2.79 2.92 2nqoB1 ASN 446 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 2nqoB1 ASN 446 HD22 0.02 0.07 -0.16 -0.04 7.74 7.62 2nqoB1 LYS 447 H 0.08 0.36 -0.50 -0.55 8.42 7.82 2nqoB1 LYS 447 HA 0.10 0.05 0.53 -0.75 4.32 4.25 2nqoB1 LYS 447 HB2 0.08 -0.03 -0.06 -0.04 1.87 1.82 2nqoB1 LYS 447 HB3 0.21 -0.05 0.03 -0.04 1.79 1.95 2nqoB1 LYS 447 HG2 0.28 0.12 -0.15 -0.04 1.46 1.67 2nqoB1 LYS 447 HG3 0.12 -0.05 0.03 -0.04 1.46 1.53 2nqoB1 LYS 447 HD2 0.07 -0.10 -0.06 -0.04 1.69 1.57 2nqoB1 LYS 447 HD3 0.21 0.13 -0.01 -0.04 1.68 1.97 2nqoB1 LYS 447 HE2 0.18 0.00 0.04 -0.04 2.99 3.17 2nqoB1 LYS 447 HE3 0.09 -0.09 0.03 -0.04 2.99 2.98 2nqoB1 ARG 448 H 0.09 0.13 0.14 -0.55 8.46 8.27 2nqoB1 ARG 448 HA 0.03 0.12 0.68 -0.75 4.34 4.42 2nqoB1 ARG 448 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2nqoB1 ARG 448 HB3 -0.03 0.04 0.01 -0.04 1.80 1.79 2nqoB1 ARG 448 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.61 2nqoB1 ARG 448 HG3 0.04 0.03 -0.03 -0.04 1.67 1.67 2nqoB1 ARG 448 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2nqoB1 ARG 448 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2nqoB1 PRO 449 HA -0.92 0.05 0.40 -0.51 4.44 3.47 2nqoB1 PRO 449 HB2 -0.55 0.09 -0.23 -0.04 2.28 1.55 2nqoB1 PRO 449 HB3 -2.09 -0.01 -0.06 -0.04 2.02 -0.19 2nqoB1 PRO 449 HG2 -0.25 -0.01 -0.00 -0.04 2.03 1.73 2nqoB1 PRO 449 HG3 -0.29 -0.04 -0.12 -0.04 2.03 1.54 2nqoB1 PRO 449 HD2 -0.13 0.03 0.18 -0.04 3.68 3.72 2nqoB1 PRO 449 HD3 -0.30 0.18 0.09 -0.04 3.65 3.57 2nqoB1 LEU 450 H -0.17 0.11 0.11 -0.55 8.37 7.87 2nqoB1 LEU 450 HA -0.05 0.02 0.38 -0.75 4.35 3.95 2nqoB1 LEU 450 HB2 0.00 -0.02 0.12 -0.04 1.64 1.71 2nqoB1 LEU 450 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 2nqoB1 LEU 450 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 2nqoB1 LEU 450 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 2nqoB1 LEU 450 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2nqoB1 SER 451 H -0.03 0.19 0.22 -0.55 8.46 8.29 2nqoB1 SER 451 HA -0.02 0.16 0.90 -0.75 4.49 4.77 2nqoB1 SER 451 HB2 -0.04 0.12 -0.05 -0.04 3.95 3.94 2nqoB1 SER 451 HB3 -0.03 0.07 0.07 -0.04 3.93 3.99 2nqoB1 SER 452 H -0.04 0.06 0.13 -0.55 8.46 8.07 2nqoB1 SER 452 HA -0.02 0.25 0.82 -0.75 4.49 4.79 2nqoB1 SER 452 HB2 -0.09 0.00 -0.09 -0.04 3.95 3.73 2nqoB1 SER 452 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.88 2nqoB1 MET 453 H -0.03 -0.06 0.01 -0.55 8.47 7.84 2nqoB1 MET 453 HA -0.04 0.02 0.36 -0.75 4.52 4.10 2nqoB1 MET 453 HB2 -0.01 0.03 0.09 -0.04 2.15 2.21 2nqoB1 MET 453 HB3 0.01 0.04 0.02 -0.04 2.03 2.06 2nqoB1 MET 453 HG2 -0.02 0.02 0.01 -0.04 2.63 2.59 2nqoB1 MET 453 HG3 -0.02 -0.12 0.07 -0.04 2.56 2.45 2nqoB1 MET 453 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2nqoB1 SER 454 H -0.05 0.05 0.08 -0.55 8.46 7.99 2nqoB1 SER 454 HA -0.03 0.29 0.93 -0.75 4.49 4.93 2nqoB1 SER 454 HB2 -0.07 -0.07 0.06 -0.04 3.95 3.83 2nqoB1 SER 454 HB3 -0.04 0.01 0.06 -0.04 3.93 3.91 2nqoB1 PRO 455 HA 0.02 0.03 0.49 -0.51 4.44 4.47 2nqoB1 PRO 455 HB2 0.04 0.19 -0.02 -0.04 2.28 2.45 2nqoB1 PRO 455 HB3 0.11 -0.14 -0.08 -0.04 2.02 1.87 2nqoB1 PRO 455 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 2nqoB1 PRO 455 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2nqoB1 PRO 455 HD2 -0.01 0.29 -0.23 -0.04 3.68 3.70 2nqoB1 PRO 455 HD3 0.02 -0.03 -0.08 -0.04 3.65 3.52 2nqoB1 THR 456 H -0.02 0.71 0.48 -0.55 8.28 8.90 2nqoB1 THR 456 HA -0.00 0.15 0.96 -0.75 4.39 4.76 2nqoB1 THR 456 HB -0.03 -0.04 0.00 -0.04 4.32 4.21 2nqoB1 THR 456 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 2nqoB1 ILE 457 H 0.01 0.29 0.18 -0.55 8.25 8.18 2nqoB1 ILE 457 HA 0.03 0.25 1.05 -0.75 4.18 4.76 2nqoB1 ILE 457 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 2nqoB1 ILE 457 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 2nqoB1 ILE 457 HG13 0.02 -0.07 -0.40 -0.04 1.21 0.73 2nqoB1 ILE 457 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 2nqoB1 ILE 457 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 2nqoB1 VAL 458 H 0.06 0.67 0.34 -0.55 8.24 8.76 2nqoB1 VAL 458 HA 0.07 0.16 0.96 -0.75 4.13 4.56 2nqoB1 VAL 458 HB 0.17 -0.09 0.16 -0.04 2.12 2.32 2nqoB1 VAL 458 HG13 0.20 0.02 -0.07 -0.04 0.97 1.08 2nqoB1 VAL 458 HG23 0.06 0.01 -0.10 -0.04 0.95 0.87 2nqoB1 LEU 459 H 0.06 0.19 0.19 -0.55 8.37 8.26 2nqoB1 LEU 459 HA 0.11 0.28 1.03 -0.75 4.35 5.02 2nqoB1 LEU 459 HB2 0.03 -0.03 -0.00 -0.04 1.64 1.59 2nqoB1 LEU 459 HB3 0.03 -0.10 -0.11 -0.04 1.64 1.42 2nqoB1 LEU 459 HG 0.04 0.01 -0.27 -0.04 1.64 1.38 2nqoB1 LEU 459 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 2nqoB1 LEU 459 HD23 0.06 0.01 -0.43 -0.04 0.89 0.49 2nqoB1 LYS 460 H 0.03 0.66 0.13 -0.55 8.42 8.69 2nqoB1 LYS 460 HA -0.10 0.09 0.76 -0.75 4.32 4.32 2nqoB1 LYS 460 HB2 -0.41 0.04 -0.12 -0.04 1.87 1.33 2nqoB1 LYS 460 HB3 -0.13 0.08 0.08 -0.04 1.79 1.77 2nqoB1 LYS 460 HG2 -0.31 0.04 -0.02 -0.04 1.46 1.13 2nqoB1 LYS 460 HG3 -0.13 -0.00 -0.18 -0.04 1.46 1.11 2nqoB1 LYS 460 HD2 -0.13 -0.10 0.10 -0.04 1.69 1.52 2nqoB1 LYS 460 HD3 -0.28 0.04 0.05 -0.04 1.68 1.46 2nqoB1 LYS 460 HE2 -0.18 0.03 -0.00 -0.04 2.99 2.80 2nqoB1 LYS 460 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.81 2nqoB1 ASN 461 H -0.04 0.18 0.11 -0.55 8.53 8.23 2nqoB1 ASN 461 HA -0.02 0.04 0.33 -0.75 4.76 4.35 2nqoB1 ASN 461 HB2 -0.02 0.29 0.15 -0.04 2.88 3.26 2nqoB1 ASN 461 HB3 -0.02 0.01 0.22 -0.04 2.79 2.96 2nqoB1 ASN 461 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.90 2nqoB1 ASN 461 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.67 2nqoB1 ASN 462 H -0.01 0.01 -0.21 -0.55 8.53 7.78 2nqoB1 ASN 462 HA 0.01 -0.02 0.19 -0.75 4.76 4.18 2nqoB1 ASN 462 HB2 0.01 0.22 -0.22 -0.04 2.88 2.85 2nqoB1 ASN 462 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 2nqoB1 ASN 462 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 2nqoB1 ASN 462 HD22 0.00 0.04 -0.06 -0.04 7.74 7.69 2nqoB1 LYS 463 H 0.02 0.23 -0.67 -0.55 8.42 7.44 2nqoB1 LYS 463 HA 0.04 0.17 0.89 -0.75 4.32 4.67 2nqoB1 LYS 463 HB2 0.02 0.15 0.03 -0.04 1.87 2.03 2nqoB1 LYS 463 HB3 0.03 0.00 0.01 -0.04 1.79 1.80 2nqoB1 LYS 463 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 2nqoB1 LYS 463 HG3 0.01 0.19 -0.13 -0.04 1.46 1.49 2nqoB1 LYS 463 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2nqoB1 LYS 463 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2nqoB1 LYS 463 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2nqoB1 LYS 463 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2nqoB1 VAL 464 H 0.07 0.15 0.09 -0.55 8.24 7.99 2nqoB1 VAL 464 HA 0.09 0.02 0.40 -0.75 4.13 3.89 2nqoB1 VAL 464 HB 0.10 -0.01 0.02 -0.04 2.12 2.18 2nqoB1 VAL 464 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.76 2nqoB1 VAL 464 HG23 0.08 0.01 -0.07 -0.04 0.95 0.94 2nqoB1 PHE 465 H 0.18 0.39 0.43 -0.55 8.34 8.78 2nqoB1 PHE 465 HA 0.01 0.35 1.00 -0.75 4.62 5.23 2nqoB1 PHE 465 HB2 0.00 -0.02 -0.09 -0.04 3.15 3.00 2nqoB1 PHE 465 HB3 0.01 0.06 -0.07 -0.04 3.06 3.01 2nqoB1 PHE 465 HD2 0.00 0.06 -0.01 -0.04 7.28 7.29 2nqoB1 PHE 465 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 2nqoB1 PHE 465 HZ -0.00 0.04 -0.09 -0.04 7.32 7.22 2nqoB1 LEU 466 H 0.10 0.48 0.42 -0.55 8.37 8.82 2nqoB1 LEU 466 HA -0.14 0.41 1.06 -0.75 4.35 4.93 2nqoB1 LEU 466 HB2 0.00 -0.12 0.10 -0.04 1.64 1.57 2nqoB1 LEU 466 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.50 2nqoB1 LEU 466 HG -0.89 -0.03 -0.35 -0.04 1.64 0.33 2nqoB1 LEU 466 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2nqoB1 LEU 466 HD23 -0.35 0.04 0.04 -0.04 0.89 0.57 2nqoB1 VAL 467 H -0.01 0.57 0.31 -0.55 8.24 8.56 2nqoB1 VAL 467 HA 0.03 0.21 0.98 -0.75 4.13 4.60 2nqoB1 VAL 467 HB 0.04 -0.10 0.17 -0.04 2.12 2.20 2nqoB1 VAL 467 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 2nqoB1 VAL 467 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 2nqoB1 VAL 468 H 0.01 0.82 0.32 -0.55 8.24 8.83 2nqoB1 VAL 468 HA -0.00 0.22 0.97 -0.75 4.13 4.55 2nqoB1 VAL 468 HB -0.04 -0.03 -0.27 -0.04 2.12 1.75 2nqoB1 VAL 468 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 2nqoB1 VAL 468 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 2nqoB1 GLY 469 H -0.29 0.35 0.20 -0.55 8.43 8.14 2nqoB1 GLY 469 HA2 -0.43 0.17 0.35 -0.51 4.01 3.59 2nqoB1 GLY 469 HA3 -1.84 0.00 0.27 -0.51 4.01 1.94 2nqoB1 SER 470 H -0.27 0.21 0.08 -0.55 8.46 7.93 2nqoB1 SER 470 HA -0.04 0.17 0.40 -0.75 4.49 4.26 2nqoB1 SER 470 HB2 -0.10 0.13 -0.13 -0.04 3.95 3.81 2nqoB1 SER 470 HB3 -0.11 -0.04 -0.22 -0.04 3.93 3.52 2nqoB1 PRO 471 HA -0.04 0.06 0.55 -0.51 4.44 4.50 2nqoB1 PRO 471 HB2 -0.02 0.07 0.01 -0.04 2.28 2.30 2nqoB1 PRO 471 HB3 0.02 -0.03 -0.56 -0.04 2.02 1.41 2nqoB1 PRO 471 HG2 -0.02 -0.05 -0.14 -0.04 2.03 1.78 2nqoB1 PRO 471 HG3 0.01 0.17 0.04 -0.04 2.03 2.22 2nqoB1 PRO 471 HD2 -0.00 -0.04 0.16 -0.04 3.68 3.76 2nqoB1 PRO 471 HD3 0.06 0.10 0.07 -0.04 3.65 3.84 2nqoB1 GLY 472 H -0.11 0.04 0.13 -0.55 8.43 7.94 2nqoB1 GLY 472 HA2 -0.11 0.09 0.22 -0.51 4.01 3.70 2nqoB1 GLY 472 HA3 -0.13 0.24 0.88 -0.51 4.01 4.49 2nqoB1 GLY 473 H -0.33 0.03 0.11 -0.55 8.43 7.68 2nqoB1 GLY 473 HA2 -0.79 0.04 0.31 -0.51 4.01 3.06 2nqoB1 GLY 473 HA3 -1.57 0.06 0.36 -0.51 4.01 2.35 2nqoB1 SER 474 H -0.30 0.16 0.21 -0.55 8.46 7.98 2nqoB1 SER 474 HA -0.03 0.04 0.41 -0.75 4.49 4.16 2nqoB1 SER 474 HB2 0.15 0.04 0.07 -0.04 3.95 4.17 2nqoB1 SER 474 HB3 0.13 -0.04 0.11 -0.04 3.93 4.08 2nqoB1 ARG 475 H -0.22 0.37 -0.12 -0.55 8.46 7.95 2nqoB1 ARG 475 HA -0.39 0.05 0.40 -0.75 4.34 3.65 2nqoB1 ARG 475 HB2 -0.24 0.14 0.04 -0.04 1.90 1.80 2nqoB1 ARG 475 HB3 -0.32 -0.02 0.01 -0.04 1.80 1.43 2nqoB1 ARG 475 HG2 -0.41 0.05 -0.07 -0.04 1.67 1.20 2nqoB1 ARG 475 HG3 -1.67 -0.03 -0.08 -0.04 1.67 -0.16 2nqoB1 ARG 475 HD2 -0.14 0.04 -0.04 -0.04 3.22 3.04 2nqoB1 ARG 475 HD3 -0.20 -0.17 0.05 -0.04 3.22 2.85 2nqoB1 ILE 476 H -0.14 0.41 -0.76 -0.55 8.25 7.21 2nqoB1 ILE 476 HA -0.10 0.07 0.09 -0.75 4.18 3.49 2nqoB1 ILE 476 HB -0.09 0.12 -0.15 -0.04 1.89 1.73 2nqoB1 ILE 476 HG12 -0.10 0.09 -0.72 -0.04 1.49 0.72 2nqoB1 ILE 476 HG13 -0.15 -0.04 -0.66 -0.04 1.21 0.31 2nqoB1 ILE 476 HG23 -0.08 -0.05 -0.18 -0.04 0.93 0.58 2nqoB1 ILE 476 HD13 -0.10 -0.08 -0.13 -0.04 0.88 0.54 2nqoB1 ILE 477 H -0.03 0.26 -0.17 -0.55 8.25 7.76 2nqoB1 ILE 477 HA -0.03 0.06 0.33 -0.75 4.18 3.78 2nqoB1 ILE 477 HB 0.03 0.03 0.08 -0.04 1.89 1.99 2nqoB1 ILE 477 HG12 -0.01 0.05 0.03 -0.04 1.49 1.51 2nqoB1 ILE 477 HG13 -0.02 0.01 0.11 -0.04 1.21 1.26 2nqoB1 ILE 477 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.79 2nqoB1 ILE 477 HD13 0.01 0.00 0.05 -0.04 0.88 0.90 2nqoB1 THR 478 H 0.03 0.18 -0.23 -0.55 8.28 7.72 2nqoB1 THR 478 HA -0.02 0.04 0.47 -0.75 4.39 4.12 2nqoB1 THR 478 HB 0.00 0.07 0.09 -0.04 4.32 4.44 2nqoB1 THR 478 HG23 0.13 -0.03 0.06 -0.04 1.22 1.33 2nqoB1 THR 479 H -0.07 0.56 -0.19 -0.55 8.28 8.03 2nqoB1 THR 479 HA -0.10 0.08 0.43 -0.75 4.39 4.05 2nqoB1 THR 479 HB -0.09 0.08 0.06 -0.04 4.32 4.33 2nqoB1 THR 479 HG23 -0.07 -0.03 -0.23 -0.04 1.22 0.85 2nqoB1 VAL 480 H -0.08 0.64 -0.08 -0.55 8.24 8.18 2nqoB1 VAL 480 HA -0.08 -0.01 0.28 -0.75 4.13 3.56 2nqoB1 VAL 480 HB -0.06 0.11 0.08 -0.04 2.12 2.20 2nqoB1 VAL 480 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 2nqoB1 VAL 480 HG23 -0.12 0.03 -0.08 -0.04 0.95 0.73 2nqoB1 LEU 481 H -0.05 0.50 -0.23 -0.55 8.37 8.04 2nqoB1 LEU 481 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 2nqoB1 LEU 481 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 2nqoB1 LEU 481 HB3 -0.05 0.12 0.19 -0.04 1.64 1.86 2nqoB1 LEU 481 HG -0.01 -0.07 -0.01 -0.04 1.64 1.51 2nqoB1 LEU 481 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2nqoB1 LEU 481 HD23 -0.03 -0.00 -0.28 -0.04 0.89 0.54 2nqoB1 GLN 482 H -0.09 0.53 -0.26 -0.55 8.47 8.11 2nqoB1 GLN 482 HA -0.04 -0.03 0.49 -0.75 4.36 4.02 2nqoB1 GLN 482 HB2 -0.12 0.16 0.17 -0.04 2.15 2.32 2nqoB1 GLN 482 HB3 -0.10 0.00 0.04 -0.04 2.02 1.93 2nqoB1 GLN 482 HG2 -0.33 -0.11 0.05 -0.04 2.40 1.96 2nqoB1 GLN 482 HG3 -0.24 0.21 0.15 -0.04 2.39 2.46 2nqoB1 GLN 482 HE21 -0.30 0.19 0.06 -0.04 6.97 6.88 2nqoB1 GLN 482 HE22 -0.23 0.20 -0.34 -0.04 7.69 7.28 2nqoB1 VAL 483 H -0.05 0.48 -0.14 -0.55 8.24 7.98 2nqoB1 VAL 483 HA -0.01 0.18 0.35 -0.75 4.13 3.89 2nqoB1 VAL 483 HB -0.05 0.07 0.06 -0.04 2.12 2.16 2nqoB1 VAL 483 HG13 -0.03 -0.05 -0.26 -0.04 0.97 0.59 2nqoB1 VAL 483 HG23 -0.04 0.09 -0.04 -0.04 0.95 0.92 2nqoB1 ILE 484 H -0.03 0.51 -0.22 -0.55 8.25 7.96 2nqoB1 ILE 484 HA -0.00 -0.00 0.38 -0.75 4.18 3.81 2nqoB1 ILE 484 HB -0.02 0.14 0.11 -0.04 1.89 2.09 2nqoB1 ILE 484 HG12 -0.00 -0.09 -0.07 -0.04 1.49 1.29 2nqoB1 ILE 484 HG13 -0.03 0.20 -0.00 -0.04 1.21 1.34 2nqoB1 ILE 484 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.75 2nqoB1 ILE 484 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 2nqoB1 SER 485 H -0.03 0.63 -0.08 -0.55 8.46 8.44 2nqoB1 SER 485 HA -0.09 -0.04 0.43 -0.75 4.49 4.04 2nqoB1 SER 485 HB2 -0.04 0.01 0.11 -0.04 3.95 4.00 2nqoB1 SER 485 HB3 -0.02 0.14 0.18 -0.04 3.93 4.19 2nqoB1 ASN 486 H 0.01 0.70 -0.27 -0.55 8.53 8.42 2nqoB1 ASN 486 HA 0.21 -0.03 0.35 -0.75 4.76 4.53 2nqoB1 ASN 486 HB2 0.04 0.16 0.16 -0.04 2.88 3.21 2nqoB1 ASN 486 HB3 0.10 -0.13 -0.04 -0.04 2.79 2.67 2nqoB1 ASN 486 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.95 2nqoB1 ASN 486 HD22 0.03 0.25 0.05 -0.04 7.74 8.03 2nqoB1 VAL 487 H 0.01 0.41 -0.33 -0.55 8.24 7.78 2nqoB1 VAL 487 HA 0.04 0.11 0.51 -0.75 4.13 4.03 2nqoB1 VAL 487 HB 0.04 0.07 0.14 -0.04 2.12 2.33 2nqoB1 VAL 487 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 2nqoB1 VAL 487 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 2nqoB1 ILE 488 H 0.02 0.57 0.05 -0.55 8.25 8.33 2nqoB1 ILE 488 HA 0.05 0.08 0.49 -0.75 4.18 4.04 2nqoB1 ILE 488 HB -0.02 0.02 0.10 -0.04 1.89 1.95 2nqoB1 ILE 488 HG12 0.11 -0.02 -0.01 -0.04 1.49 1.53 2nqoB1 ILE 488 HG13 0.15 0.04 0.05 -0.04 1.21 1.40 2nqoB1 ILE 488 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2nqoB1 ILE 488 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.84 2nqoB1 ASP 489 H -0.20 0.67 0.08 -0.55 8.40 8.40 2nqoB1 ASP 489 HA -0.16 0.10 0.69 -0.75 4.63 4.51 2nqoB1 ASP 489 HB2 -0.91 0.18 0.11 -0.04 2.71 2.05 2nqoB1 ASP 489 HB3 -0.66 -0.05 -0.01 -0.04 2.70 1.94 2nqoB1 TYR 490 H -0.22 0.31 -0.09 -0.55 8.29 7.74 2nqoB1 TYR 490 HA 0.02 0.17 0.82 -0.75 4.56 4.82 2nqoB1 TYR 490 HB2 0.02 0.12 0.10 -0.04 3.06 3.25 2nqoB1 TYR 490 HB3 0.02 -0.05 0.11 -0.04 2.98 3.02 2nqoB1 TYR 490 HD2 0.02 0.06 -0.12 -0.04 7.15 7.07 2nqoB1 TYR 490 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.75 2nqoB1 ASN 491 H 0.04 0.16 -0.45 -0.55 8.53 7.72 2nqoB1 ASN 491 HA 0.06 0.32 0.36 -0.75 4.76 4.75 2nqoB1 ASN 491 HB2 0.05 0.07 -0.12 -0.04 2.88 2.84 2nqoB1 ASN 491 HB3 0.04 -0.10 0.16 -0.04 2.79 2.85 2nqoB1 ASN 491 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 2nqoB1 ASN 491 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 2nqoB1 MET 492 H 0.07 0.40 -0.05 -0.55 8.47 8.34 2nqoB1 MET 492 HA 0.03 0.07 0.61 -0.75 4.52 4.47 2nqoB1 MET 492 HB2 0.05 0.01 -0.25 -0.04 2.15 1.92 2nqoB1 MET 492 HB3 0.02 -0.14 -0.10 -0.04 2.03 1.77 2nqoB1 MET 492 HG2 0.05 -0.03 -0.08 -0.04 2.63 2.53 2nqoB1 MET 492 HG3 0.13 0.11 -0.15 -0.04 2.56 2.61 2nqoB1 MET 492 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.08 2nqoB1 ASN 493 H -0.03 0.05 0.15 -0.55 8.53 8.16 2nqoB1 ASN 493 HA -0.07 0.21 0.53 -0.75 4.76 4.69 2nqoB1 ASN 493 HB2 -0.17 -0.04 0.14 -0.04 2.88 2.77 2nqoB1 ASN 493 HB3 -0.11 0.13 0.11 -0.04 2.79 2.87 2nqoB1 ASN 493 HD21 -0.05 0.03 0.04 -0.04 7.03 7.00 2nqoB1 ASN 493 HD22 -0.08 0.10 0.06 -0.04 7.74 7.78 2nqoB1 ILE 494 H -0.09 0.19 0.07 -0.55 8.25 7.87 2nqoB1 ILE 494 HA -0.04 0.14 0.20 -0.75 4.18 3.73 2nqoB1 ILE 494 HB -0.06 0.05 -0.02 -0.04 1.89 1.82 2nqoB1 ILE 494 HG12 -0.01 0.01 -0.40 -0.04 1.49 1.04 2nqoB1 ILE 494 HG13 -0.01 0.00 -0.24 -0.04 1.21 0.92 2nqoB1 ILE 494 HG23 0.01 0.01 -0.34 -0.04 0.93 0.57 2nqoB1 ILE 494 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 2nqoB1 SER 495 H -0.04 0.04 -0.31 -0.55 8.46 7.60 2nqoB1 SER 495 HA -0.01 0.14 0.40 -0.75 4.49 4.27 2nqoB1 SER 495 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2nqoB1 SER 495 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.85 2nqoB1 GLU 496 H -0.02 0.04 -0.19 -0.55 8.60 7.88 2nqoB1 GLU 496 HA -0.00 0.07 0.39 -0.75 4.29 3.99 2nqoB1 GLU 496 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 2nqoB1 GLU 496 HB3 0.00 0.07 0.01 -0.04 1.99 2.04 2nqoB1 GLU 496 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 2nqoB1 GLU 496 HG3 -0.03 -0.12 0.07 -0.04 2.34 2.22 2nqoB1 ALA 497 H -0.01 0.56 -0.28 -0.55 8.40 8.13 2nqoB1 ALA 497 HA 0.03 0.03 0.27 -0.75 4.34 3.91 2nqoB1 ALA 497 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.31 2nqoB1 VAL 498 H -0.01 0.34 -0.39 -0.55 8.24 7.63 2nqoB1 VAL 498 HA -0.01 0.05 0.48 -0.75 4.13 3.90 2nqoB1 VAL 498 HB -0.00 0.07 0.10 -0.04 2.12 2.24 2nqoB1 VAL 498 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 2nqoB1 VAL 498 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 2nqoB1 SER 499 H 0.00 0.44 -0.05 -0.55 8.46 8.30 2nqoB1 SER 499 HA 0.01 -0.03 0.41 -0.75 4.49 4.13 2nqoB1 SER 499 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2nqoB1 SER 499 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 2nqoB1 ALA 500 H 0.01 0.42 -0.28 -0.55 8.40 8.00 2nqoB1 ALA 500 HA 0.02 -0.06 0.32 -0.75 4.34 3.87 2nqoB1 ALA 500 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2nqoB1 PRO 501 HA 0.03 0.01 0.49 -0.51 4.44 4.46 2nqoB1 PRO 501 HB2 0.06 0.06 0.11 -0.04 2.28 2.47 2nqoB1 PRO 501 HB3 0.06 -0.12 0.15 -0.04 2.02 2.07 2nqoB1 PRO 501 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 2nqoB1 PRO 501 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2nqoB1 PRO 501 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 2nqoB1 PRO 501 HD3 0.03 0.10 0.17 -0.04 3.65 3.91 2nqoB1 ARG 502 H 0.02 0.07 0.23 -0.55 8.46 8.24 2nqoB1 ARG 502 HA -0.06 0.19 0.96 -0.75 4.34 4.68 2nqoB1 ARG 502 HB2 -0.04 -0.10 0.08 -0.04 1.90 1.80 2nqoB1 ARG 502 HB3 -0.12 0.04 0.05 -0.04 1.80 1.73 2nqoB1 ARG 502 HG2 -0.08 -0.01 -0.06 -0.04 1.67 1.48 2nqoB1 ARG 502 HG3 -0.03 0.23 -0.27 -0.04 1.67 1.56 2nqoB1 ARG 502 HD2 -0.04 -0.00 0.06 -0.04 3.22 3.20 2nqoB1 ARG 502 HD3 -0.07 -0.12 0.01 -0.04 3.22 3.00 2nqoB1 PHE 503 H -0.46 0.18 0.17 -0.55 8.34 7.67 2nqoB1 PHE 503 HA 0.02 0.32 0.97 -0.75 4.62 5.18 2nqoB1 PHE 503 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.12 2nqoB1 PHE 503 HB3 -0.02 -0.03 -0.08 -0.04 3.06 2.90 2nqoB1 PHE 503 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.02 2nqoB1 PHE 503 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.28 2nqoB1 PHE 503 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2nqoB1 HIS 504 H 0.29 0.40 0.25 -0.55 8.41 8.81 2nqoB1 HIS 504 HA 0.05 0.07 0.68 -0.75 4.63 4.67 2nqoB1 HIS 504 HB2 -0.01 0.12 -0.31 -0.04 3.26 3.02 2nqoB1 HIS 504 HB3 0.04 -0.01 -0.08 -0.04 3.20 3.11 2nqoB1 HIS 504 HD2 0.04 -0.00 -0.18 -0.04 6.97 6.78 2nqoB1 HIS 504 HE1 0.02 0.10 -0.22 -0.04 7.75 7.61 2nqoB1 MET 505 H -0.28 0.28 0.13 -0.55 8.47 8.05 2nqoB1 MET 505 HA -0.13 0.29 0.86 -0.75 4.52 4.79 2nqoB1 MET 505 HB2 0.03 0.06 -0.01 -0.04 2.15 2.19 2nqoB1 MET 505 HB3 0.05 -0.02 0.08 -0.04 2.03 2.09 2nqoB1 MET 505 HG2 0.13 0.02 -0.04 -0.04 2.63 2.70 2nqoB1 MET 505 HG3 0.07 -0.06 -0.22 -0.04 2.56 2.31 2nqoB1 MET 505 HE3 0.20 -0.01 -0.16 -0.04 2.10 2.09 2nqoB1 GLN 506 H -0.11 0.30 0.02 -0.55 8.47 8.14 2nqoB1 GLN 506 HA 0.02 0.21 0.93 -0.75 4.36 4.77 2nqoB1 GLN 506 HB2 0.16 -0.00 0.17 -0.04 2.15 2.43 2nqoB1 GLN 506 HB3 0.02 -0.04 -0.12 -0.04 2.02 1.84 2nqoB1 GLN 506 HG2 0.06 -0.05 -0.12 -0.04 2.40 2.25 2nqoB1 GLN 506 HG3 0.10 0.16 -0.27 -0.04 2.39 2.34 2nqoB1 GLN 506 HE21 0.15 0.28 0.23 -0.04 6.97 7.58 2nqoB1 GLN 506 HE22 0.10 0.57 0.28 -0.04 7.69 8.60 2nqoB1 TRP 507 H 0.16 0.09 -0.15 -0.55 7.97 7.53 2nqoB1 TRP 507 HA 0.01 -0.01 0.34 -0.75 4.62 4.21 2nqoB1 TRP 507 HB2 0.01 -0.04 -0.12 -0.04 3.23 3.04 2nqoB1 TRP 507 HB3 0.01 0.25 -0.07 -0.04 3.23 3.38 2nqoB1 TRP 507 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 2nqoB1 TRP 507 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 2nqoB1 TRP 507 HE3 0.02 0.10 0.08 -0.04 7.59 7.75 2nqoB1 TRP 507 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 2nqoB1 TRP 507 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.09 2nqoB1 TRP 507 HH2 0.02 -0.04 -0.03 -0.04 7.19 7.09 2nqoB1 LEU 508 H 0.12 0.80 0.27 -0.55 8.37 9.02 2nqoB1 LEU 508 HA -0.32 -0.05 0.70 -0.75 4.35 3.92 2nqoB1 LEU 508 HB2 -0.43 0.04 0.17 -0.04 1.64 1.38 2nqoB1 LEU 508 HB3 -0.38 0.01 0.03 -0.04 1.64 1.26 2nqoB1 LEU 508 HG -2.98 -0.06 -0.22 -0.04 1.64 -1.66 2nqoB1 LEU 508 HD13 -0.89 -0.01 -0.01 -0.04 0.93 -0.02 2nqoB1 LEU 508 HD23 -0.65 0.04 0.00 -0.04 0.89 0.24 2nqoB1 PRO 509 HA -0.14 0.05 0.36 -0.51 4.44 4.20 2nqoB1 PRO 509 HB2 -0.03 0.03 -0.10 -0.04 2.28 2.14 2nqoB1 PRO 509 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 2nqoB1 PRO 509 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.93 2nqoB1 PRO 509 HG3 0.02 0.04 0.01 -0.04 2.03 2.05 2nqoB1 PRO 509 HD2 0.04 0.14 0.38 -0.04 3.68 4.20 2nqoB1 PRO 509 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2nqoB1 ASP 510 H -0.09 0.11 0.09 -0.55 8.40 7.96 2nqoB1 ASP 510 HA -0.01 0.18 0.56 -0.75 4.63 4.61 2nqoB1 ASP 510 HB2 -0.10 0.02 0.19 -0.04 2.71 2.78 2nqoB1 ASP 510 HB3 -0.04 -0.04 0.27 -0.04 2.70 2.85 2nqoB1 GLU 511 H 0.03 0.49 0.00 -0.55 8.60 8.57 2nqoB1 GLU 511 HA 0.06 0.15 0.88 -0.75 4.29 4.63 2nqoB1 GLU 511 HB2 0.04 0.10 -0.04 -0.04 2.09 2.14 2nqoB1 GLU 511 HB3 0.02 -0.02 -0.25 -0.04 1.99 1.70 2nqoB1 GLU 511 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2nqoB1 GLU 511 HG3 0.05 -0.03 -0.25 -0.04 2.34 2.07 2nqoB1 LEU 512 H 0.05 0.59 0.08 -0.55 8.37 8.56 2nqoB1 LEU 512 HA 0.00 0.27 0.95 -0.75 4.35 4.82 2nqoB1 LEU 512 HB2 -0.13 -0.03 -0.08 -0.04 1.64 1.35 2nqoB1 LEU 512 HB3 -0.06 -0.08 -0.00 -0.04 1.64 1.46 2nqoB1 LEU 512 HG -0.11 0.02 -0.23 -0.04 1.64 1.27 2nqoB1 LEU 512 HD13 -0.22 0.05 -0.09 -0.04 0.93 0.62 2nqoB1 LEU 512 HD23 -0.62 -0.01 -0.11 -0.04 0.89 0.10 2nqoB1 ARG 513 H 0.09 0.59 0.22 -0.55 8.46 8.81 2nqoB1 ARG 513 HA 0.06 0.24 0.77 -0.75 4.34 4.65 2nqoB1 ARG 513 HB2 0.13 -0.03 0.01 -0.04 1.90 1.97 2nqoB1 ARG 513 HB3 0.22 -0.04 0.12 -0.04 1.80 2.05 2nqoB1 ARG 513 HG2 0.08 0.03 -0.31 -0.04 1.67 1.43 2nqoB1 ARG 513 HG3 0.06 0.03 -0.01 -0.04 1.67 1.71 2nqoB1 ARG 513 HD2 0.10 -0.02 -0.09 -0.04 3.22 3.17 2nqoB1 ARG 513 HD3 0.09 -0.07 -0.12 -0.04 3.22 3.08 2nqoB1 ILE 514 H 0.04 0.61 0.43 -0.55 8.25 8.79 2nqoB1 ILE 514 HA 0.09 0.29 1.00 -0.75 4.18 4.81 2nqoB1 ILE 514 HB 0.04 -0.05 0.07 -0.04 1.89 1.92 2nqoB1 ILE 514 HG12 0.01 0.03 -0.21 -0.04 1.49 1.28 2nqoB1 ILE 514 HG13 0.01 -0.05 -0.31 -0.04 1.21 0.81 2nqoB1 ILE 514 HG23 0.04 0.01 -0.28 -0.04 0.93 0.66 2nqoB1 ILE 514 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 2nqoB1 GLU 515 H 0.04 0.18 0.19 -0.55 8.60 8.46 2nqoB1 GLU 515 HA -0.00 0.33 0.96 -0.75 4.29 4.82 2nqoB1 GLU 515 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2nqoB1 GLU 515 HB3 0.02 0.00 0.14 -0.04 1.99 2.10 2nqoB1 GLU 515 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 2nqoB1 GLU 515 HG3 0.03 0.25 0.04 -0.04 2.34 2.61 2nqoB1 LYS 516 H -0.05 0.20 0.14 -0.55 8.42 8.16 2nqoB1 LYS 516 HA -0.22 -0.01 0.43 -0.75 4.32 3.77 2nqoB1 LYS 516 HB2 -0.16 0.04 0.12 -0.04 1.87 1.83 2nqoB1 LYS 516 HB3 -0.14 0.04 0.11 -0.04 1.79 1.76 2nqoB1 LYS 516 HG2 -1.43 0.01 -0.09 -0.04 1.46 -0.09 2nqoB1 LYS 516 HG3 -0.52 -0.02 0.04 -0.04 1.46 0.93 2nqoB1 LYS 516 HD2 -0.17 0.01 0.00 -0.04 1.69 1.49 2nqoB1 LYS 516 HD3 -0.15 0.02 -0.01 -0.04 1.68 1.50 2nqoB1 LYS 516 HE2 -0.54 -0.01 -0.02 -0.04 2.99 2.39 2nqoB1 LYS 516 HE3 -0.27 -0.01 -0.00 -0.04 2.99 2.67 2nqoB1 PHE 517 H -0.26 0.11 0.19 -0.55 8.34 7.82 2nqoB1 PHE 517 HA 0.01 -0.03 0.31 -0.75 4.62 4.15 2nqoB1 PHE 517 HB2 0.01 0.27 0.06 -0.04 3.15 3.44 2nqoB1 PHE 517 HB3 0.00 -0.01 0.16 -0.04 3.06 3.17 2nqoB1 PHE 517 HD2 0.00 0.05 -0.06 -0.04 7.28 7.23 2nqoB1 PHE 517 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 2nqoB1 PHE 517 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2nqoB1 GLY 518 H 0.05 0.46 -0.51 -0.55 8.43 7.89 2nqoB1 GLY 518 HA2 0.08 0.14 0.45 -0.51 4.01 4.17 2nqoB1 GLY 518 HA3 0.06 -0.02 0.24 -0.51 4.01 3.77 2nqoB1 MET 519 H 0.05 0.10 -0.19 -0.55 8.47 7.88 2nqoB1 MET 519 HA 0.02 0.23 0.78 -0.75 4.52 4.80 2nqoB1 MET 519 HB2 0.02 0.08 -0.29 -0.04 2.15 1.92 2nqoB1 MET 519 HB3 0.01 -0.06 -0.02 -0.04 2.03 1.92 2nqoB1 MET 519 HG2 -0.01 -0.02 -0.24 -0.04 2.63 2.32 2nqoB1 MET 519 HG3 -0.02 0.05 -0.05 -0.04 2.56 2.50 2nqoB1 MET 519 HE3 -0.09 0.02 -0.14 -0.04 2.10 1.84 2nqoB1 PRO 520 HA 0.03 0.12 0.55 -0.51 4.44 4.63 2nqoB1 PRO 520 HB2 0.01 -0.08 0.04 -0.04 2.28 2.21 2nqoB1 PRO 520 HB3 0.02 0.13 0.09 -0.04 2.02 2.21 2nqoB1 PRO 520 HG2 0.00 -0.18 0.07 -0.04 2.03 1.88 2nqoB1 PRO 520 HG3 0.00 0.13 0.05 -0.04 2.03 2.18 2nqoB1 PRO 520 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 2nqoB1 PRO 520 HD3 0.02 0.25 0.03 -0.04 3.65 3.91 2nqoB1 ALA 521 H 0.02 0.19 0.17 -0.55 8.40 8.23 2nqoB1 ALA 521 HA 0.01 0.09 0.35 -0.75 4.34 4.04 2nqoB1 ALA 521 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2nqoB1 ASP 522 H 0.01 0.10 -0.17 -0.55 8.40 7.78 2nqoB1 ASP 522 HA 0.00 0.07 0.36 -0.75 4.63 4.31 2nqoB1 ASP 522 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.68 2nqoB1 ASP 522 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 2nqoB1 VAL 523 H -0.00 0.22 -0.26 -0.55 8.24 7.65 2nqoB1 VAL 523 HA -0.02 0.08 0.46 -0.75 4.13 3.90 2nqoB1 VAL 523 HB -0.02 0.10 0.06 -0.04 2.12 2.23 2nqoB1 VAL 523 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2nqoB1 VAL 523 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.90 2nqoB1 LYS 524 H -0.01 0.46 -0.12 -0.55 8.42 8.20 2nqoB1 LYS 524 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2nqoB1 LYS 524 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 2nqoB1 LYS 524 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 2nqoB1 LYS 524 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 2nqoB1 LYS 524 HG3 -0.00 0.13 -0.29 -0.04 1.46 1.26 2nqoB1 LYS 524 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 2nqoB1 LYS 524 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 2nqoB1 LYS 524 HE2 0.01 0.04 -0.19 -0.04 2.99 2.81 2nqoB1 LYS 524 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2nqoB1 ASP 525 H 0.00 0.68 -0.16 -0.55 8.40 8.37 2nqoB1 ASP 525 HA 0.01 0.02 0.38 -0.75 4.63 4.29 2nqoB1 ASP 525 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 2nqoB1 ASP 525 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.63 2nqoB1 ASN 526 H 0.00 0.42 -0.19 -0.55 8.53 8.22 2nqoB1 ASN 526 HA 0.01 0.04 0.47 -0.75 4.76 4.53 2nqoB1 ASN 526 HB2 0.00 0.09 0.17 -0.04 2.88 3.11 2nqoB1 ASN 526 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 2nqoB1 ASN 526 HD21 0.00 -0.07 0.00 -0.04 7.03 6.92 2nqoB1 ASN 526 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 2nqoB1 LEU 527 H 0.02 0.51 -0.18 -0.55 8.37 8.17 2nqoB1 LEU 527 HA 0.15 0.05 0.50 -0.75 4.35 4.29 2nqoB1 LEU 527 HB2 -0.00 0.09 0.13 -0.04 1.64 1.81 2nqoB1 LEU 527 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.55 2nqoB1 LEU 527 HG -0.04 0.06 -0.00 -0.04 1.64 1.62 2nqoB1 LEU 527 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 2nqoB1 LEU 527 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2nqoB1 THR 528 H 0.04 0.67 -0.06 -0.55 8.28 8.38 2nqoB1 THR 528 HA 0.07 0.22 0.50 -0.75 4.39 4.43 2nqoB1 THR 528 HB 0.02 0.08 0.17 -0.04 4.32 4.55 2nqoB1 THR 528 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2nqoB1 LYS 529 H 0.03 0.40 -0.29 -0.55 8.42 8.00 2nqoB1 LYS 529 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2nqoB1 LYS 529 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2nqoB1 LYS 529 HB3 0.01 0.14 0.12 -0.04 1.79 2.02 2nqoB1 LYS 529 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.31 2nqoB1 LYS 529 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 2nqoB1 LYS 529 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2nqoB1 LYS 529 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2nqoB1 LYS 529 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2nqoB1 LYS 529 HE3 0.00 0.04 -0.03 -0.04 2.99 2.97 2nqoB1 MET 530 H 0.03 0.24 -0.41 -0.55 8.47 7.78 2nqoB1 MET 530 HA -0.04 0.03 0.49 -0.75 4.52 4.25 2nqoB1 MET 530 HB2 0.06 0.14 0.20 -0.04 2.15 2.52 2nqoB1 MET 530 HB3 -0.12 -0.07 0.02 -0.04 2.03 1.82 2nqoB1 MET 530 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.59 2nqoB1 MET 530 HG3 0.03 0.18 0.08 -0.04 2.56 2.81 2nqoB1 MET 530 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.98 2nqoB1 GLY 531 H -0.03 0.25 -0.34 -0.55 8.43 7.77 2nqoB1 GLY 531 HA2 -0.06 0.03 0.22 -0.51 4.01 3.70 2nqoB1 GLY 531 HA3 -0.15 0.14 0.87 -0.51 4.01 4.36 2nqoB1 TYR 532 H -0.00 0.32 0.12 -0.55 8.29 8.17 2nqoB1 TYR 532 HA -0.01 0.09 0.48 -0.75 4.56 4.37 2nqoB1 TYR 532 HB2 -0.02 0.02 -0.15 -0.04 3.06 2.87 2nqoB1 TYR 532 HB3 -0.02 -0.07 -0.17 -0.04 2.98 2.68 2nqoB1 TYR 532 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.08 2nqoB1 TYR 532 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 2nqoB1 GLN 533 H 0.14 0.18 0.10 -0.55 8.47 8.34 2nqoB1 GLN 533 HA 0.05 0.15 0.76 -0.75 4.36 4.56 2nqoB1 GLN 533 HB2 0.03 0.07 0.10 -0.04 2.15 2.31 2nqoB1 GLN 533 HB3 0.04 0.05 0.34 -0.04 2.02 2.41 2nqoB1 GLN 533 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 2nqoB1 GLN 533 HG3 0.02 0.01 -0.19 -0.04 2.39 2.19 2nqoB1 GLN 533 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2nqoB1 GLN 533 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2nqoB1 ILE 534 H 0.04 0.21 -0.02 -0.55 8.25 7.94 2nqoB1 ILE 534 HA 0.02 0.24 0.64 -0.75 4.18 4.32 2nqoB1 ILE 534 HB 0.01 -0.03 0.07 -0.04 1.89 1.91 2nqoB1 ILE 534 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.36 2nqoB1 ILE 534 HG13 0.05 -0.01 -0.19 -0.04 1.21 1.01 2nqoB1 ILE 534 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2nqoB1 ILE 534 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 2nqoB1 VAL 535 H 0.02 0.62 0.28 -0.55 8.24 8.60 2nqoB1 VAL 535 HA 0.01 0.13 0.85 -0.75 4.13 4.37 2nqoB1 VAL 535 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 2nqoB1 VAL 535 HG13 0.02 0.03 -0.30 -0.04 0.97 0.68 2nqoB1 VAL 535 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.79 2nqoB1 THR 536 H -0.01 0.15 0.10 -0.55 8.28 7.98 2nqoB1 THR 536 HA -0.00 0.22 0.73 -0.75 4.39 4.58 2nqoB1 THR 536 HB -0.03 -0.02 0.10 -0.04 4.32 4.32 2nqoB1 THR 536 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.85 2nqoB1 LYS 537 H 0.01 0.66 0.34 -0.55 8.42 8.87 2nqoB1 LYS 537 HA -0.00 0.13 0.82 -0.75 4.32 4.51 2nqoB1 LYS 537 HB2 0.02 0.02 -0.02 -0.04 1.87 1.86 2nqoB1 LYS 537 HB3 0.02 0.04 0.09 -0.04 1.79 1.89 2nqoB1 LYS 537 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 2nqoB1 LYS 537 HG3 0.02 -0.08 -0.60 -0.04 1.46 0.76 2nqoB1 LYS 537 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.57 2nqoB1 LYS 537 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2nqoB1 LYS 537 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 2nqoB1 LYS 537 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.81 2nqoB1 PRO 538 HA -0.00 -0.05 0.44 -0.51 4.44 4.32 2nqoB1 PRO 538 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 2nqoB1 PRO 538 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2nqoB1 PRO 538 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 2nqoB1 PRO 538 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2nqoB1 PRO 538 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 2nqoB1 PRO 538 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 2nqoB1 VAL 539 H 0.00 0.03 0.20 -0.55 8.24 7.92 2nqoB1 VAL 539 HA 0.00 0.02 0.40 -0.75 4.13 3.80 2nqoB1 VAL 539 HB 0.00 0.07 0.02 -0.04 2.12 2.17 2nqoB1 VAL 539 HG13 0.02 -0.01 0.12 -0.04 0.97 1.05 2nqoB1 VAL 539 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2nqoB1 MET 540 H -0.02 0.12 0.14 -0.55 8.47 8.17 2nqoB1 MET 540 HA -0.04 0.14 0.92 -0.75 4.52 4.78 2nqoB1 MET 540 HB2 -0.06 0.00 0.06 -0.04 2.15 2.11 2nqoB1 MET 540 HB3 -0.11 -0.04 -0.08 -0.04 2.03 1.77 2nqoB1 MET 540 HG2 -0.08 -0.01 -0.14 -0.04 2.63 2.36 2nqoB1 MET 540 HG3 -0.03 0.10 -0.16 -0.04 2.56 2.42 2nqoB1 MET 540 HE3 0.03 -0.04 -0.42 -0.04 2.10 1.63 2nqoB1 GLY 541 H -0.05 0.09 0.06 -0.55 8.43 7.99 2nqoB1 GLY 541 HA2 -0.05 0.14 0.23 -0.51 4.01 3.83 2nqoB1 GLY 541 HA3 -0.05 0.10 0.46 -0.51 4.01 4.01 2nqoB1 ASP 542 H -0.02 0.16 -0.04 -0.55 8.40 7.94 2nqoB1 ASP 542 HA 0.00 0.01 0.51 -0.75 4.63 4.41 2nqoB1 ASP 542 HB2 0.00 0.13 -0.14 -0.04 2.71 2.66 2nqoB1 ASP 542 HB3 0.02 -0.06 0.15 -0.04 2.70 2.76 2nqoB1 VAL 543 H -0.01 0.19 0.10 -0.55 8.24 7.97 2nqoB1 VAL 543 HA -0.01 0.24 0.82 -0.75 4.13 4.43 2nqoB1 VAL 543 HB -0.02 0.02 0.09 -0.04 2.12 2.17 2nqoB1 VAL 543 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 2nqoB1 VAL 543 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2nqoB1 ASN 544 H 0.09 0.30 0.20 -0.55 8.53 8.58 2nqoB1 ASN 544 HA 0.05 0.29 1.04 -0.75 4.76 5.39 2nqoB1 ASN 544 HB2 0.19 0.01 0.19 -0.04 2.88 3.24 2nqoB1 ASN 544 HB3 0.09 -0.06 0.15 -0.04 2.79 2.93 2nqoB1 ASN 544 HD21 0.07 -0.07 0.08 -0.04 7.03 7.07 2nqoB1 ASN 544 HD22 0.13 0.53 0.27 -0.04 7.74 8.63 2nqoB1 ALA 545 H 0.03 0.53 0.25 -0.55 8.40 8.66 2nqoB1 ALA 545 HA 0.05 0.33 1.17 -0.75 4.34 5.14 2nqoB1 ALA 545 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 2nqoB1 ILE 546 H 0.02 0.49 0.39 -0.55 8.25 8.61 2nqoB1 ILE 546 HA 0.05 0.27 1.11 -0.75 4.18 4.86 2nqoB1 ILE 546 HB 0.05 -0.07 0.01 -0.04 1.89 1.84 2nqoB1 ILE 546 HG12 0.05 0.03 -0.13 -0.04 1.49 1.40 2nqoB1 ILE 546 HG13 0.05 -0.05 -0.48 -0.04 1.21 0.69 2nqoB1 ILE 546 HG23 0.14 -0.00 -0.25 -0.04 0.93 0.77 2nqoB1 ILE 546 HD13 0.01 0.02 -0.28 -0.04 0.88 0.59 2nqoB1 GLN 547 H 0.07 0.90 0.41 -0.55 8.47 9.31 2nqoB1 GLN 547 HA -0.15 0.40 1.11 -0.75 4.36 4.97 2nqoB1 GLN 547 HB2 -0.14 -0.07 0.01 -0.04 2.15 1.92 2nqoB1 GLN 547 HB3 0.04 -0.14 0.16 -0.04 2.02 2.04 2nqoB1 GLN 547 HG2 -0.08 0.00 -0.26 -0.04 2.40 2.02 2nqoB1 GLN 547 HG3 -0.59 0.25 0.11 -0.04 2.39 2.12 2nqoB1 GLN 547 HE21 -0.08 0.05 -0.05 -0.04 6.97 6.86 2nqoB1 GLN 547 HE22 -0.84 0.06 -0.05 -0.04 7.69 6.82 2nqoB1 VAL 548 H -0.06 0.48 0.09 -0.55 8.24 8.21 2nqoB1 VAL 548 HA -0.16 0.25 1.10 -0.75 4.13 4.56 2nqoB1 VAL 548 HB 0.01 0.28 -0.07 -0.04 2.12 2.30 2nqoB1 VAL 548 HG13 -0.37 -0.02 -0.18 -0.04 0.97 0.35 2nqoB1 VAL 548 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.79 2nqoB1 LEU 549 H -0.17 0.54 0.33 -0.55 8.37 8.52 2nqoB1 LEU 549 HA 0.08 0.26 0.97 -0.75 4.35 4.90 2nqoB1 LEU 549 HB2 0.07 -0.10 0.08 -0.04 1.64 1.65 2nqoB1 LEU 549 HB3 0.08 0.07 0.01 -0.04 1.64 1.75 2nqoB1 LEU 549 HG 0.16 -0.05 -0.39 -0.04 1.64 1.32 2nqoB1 LEU 549 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 2nqoB1 LEU 549 HD23 0.22 0.07 -0.01 -0.04 0.89 1.14 2nqoB1 PRO 550 HA -0.07 0.06 0.65 -0.51 4.44 4.56 2nqoB1 PRO 550 HB2 -0.02 0.07 -0.00 -0.04 2.28 2.29 2nqoB1 PRO 550 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2nqoB1 PRO 550 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 2nqoB1 PRO 550 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2nqoB1 PRO 550 HD2 0.05 0.07 0.25 -0.04 3.68 4.02 2nqoB1 PRO 550 HD3 0.04 0.21 0.16 -0.04 3.65 4.01 2nqoB1 LYS 551 H -0.08 0.77 0.45 -0.55 8.42 9.01 2nqoB1 LYS 551 HA -0.03 0.14 0.74 -0.75 4.32 4.42 2nqoB1 THR 552 H -0.02 0.11 0.12 -0.55 8.28 7.94 2nqoB1 THR 552 HA -0.01 0.11 0.33 -0.75 4.39 4.07 2nqoB1 THR 552 HB -0.01 -0.08 0.11 -0.04 4.32 4.29 2nqoB1 THR 552 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2nqoB1 LYS 553 H -0.02 -0.09 -0.18 -0.55 8.42 7.57 2nqoB1 LYS 553 HA -0.02 0.23 0.87 -0.75 4.32 4.65 2nqoB1 GLY 554 H -0.04 -0.14 -0.18 -0.55 8.43 7.53 2nqoB1 GLY 554 HA2 -0.04 0.25 0.72 -0.51 4.01 4.42 2nqoB1 GLY 554 HA3 -0.06 -0.04 0.37 -0.51 4.01 3.77 2nqoB1 SER 555 H -0.12 0.24 0.21 -0.55 8.46 8.24 2nqoB1 SER 555 HA -0.19 0.13 1.00 -0.75 4.49 4.68 2nqoB1 SER 555 HB2 -0.33 -0.04 -0.02 -0.04 3.95 3.52 2nqoB1 SER 555 HB3 -0.57 0.06 -0.09 -0.04 3.93 3.29 2nqoB1 VAL 556 H -0.32 0.76 0.33 -0.55 8.24 8.46 2nqoB1 VAL 556 HA -0.31 0.13 0.98 -0.75 4.13 4.17 2nqoB1 VAL 556 HB -0.19 -0.04 -0.02 -0.04 2.12 1.83 2nqoB1 VAL 556 HG13 -0.17 0.08 0.04 -0.04 0.97 0.88 2nqoB1 VAL 556 HG23 -0.55 0.01 -0.05 -0.04 0.95 0.31 2nqoB1 PHE 557 H -0.16 0.17 0.16 -0.55 8.34 7.96 2nqoB1 PHE 557 HA -0.14 0.25 0.99 -0.75 4.62 4.97 2nqoB1 PHE 557 HB2 -0.12 -0.03 0.12 -0.04 3.15 3.08 2nqoB1 PHE 557 HB3 -0.08 0.02 -0.07 -0.04 3.06 2.89 2nqoB1 PHE 557 HD2 -0.08 -0.00 -0.10 -0.04 7.28 7.05 2nqoB1 PHE 557 HE2 -0.07 -0.01 -0.18 -0.04 7.38 7.08 2nqoB1 PHE 557 HZ -0.08 0.09 -0.26 -0.04 7.32 7.03 2nqoB1 TYR 558 H 0.08 0.83 0.38 -0.55 8.29 9.02 2nqoB1 TYR 558 HA 0.03 0.13 0.97 -0.75 4.56 4.94 2nqoB1 TYR 558 HB2 -0.03 0.07 0.21 -0.04 3.06 3.28 2nqoB1 TYR 558 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 2nqoB1 TYR 558 HD2 -0.02 0.05 -0.00 -0.04 7.15 7.14 2nqoB1 TYR 558 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2nqoB1 GLY 559 H 0.14 0.20 0.22 -0.55 8.43 8.44 2nqoB1 GLY 559 HA2 0.07 0.32 1.17 -0.51 4.01 5.06 2nqoB1 GLY 559 HA3 0.06 0.01 0.33 -0.51 4.01 3.90 2nqoB1 SER 560 H 0.04 0.57 0.30 -0.55 8.46 8.82 2nqoB1 SER 560 HA 0.03 0.04 0.66 -0.75 4.49 4.46 2nqoB1 SER 560 HB2 0.02 -0.05 -0.30 -0.04 3.95 3.57 2nqoB1 SER 560 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.72 2nqoB1 THR 561 H 0.02 0.13 0.19 -0.55 8.28 8.07 2nqoB1 THR 561 HA 0.03 0.18 0.93 -0.75 4.39 4.77 2nqoB1 THR 561 HB 0.02 0.03 0.08 -0.04 4.32 4.42 2nqoB1 THR 561 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2nqoB1 ASP 562 H 0.02 0.12 0.12 -0.55 8.40 8.11 2nqoB1 ASP 562 HA 0.01 0.27 0.66 -0.75 4.63 4.81 2nqoB1 ASP 562 HB2 0.01 0.15 0.14 -0.04 2.71 2.97 2nqoB1 ASP 562 HB3 0.01 -0.13 0.15 -0.04 2.70 2.69 2nqoB1 PRO 563 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2nqoB1 PRO 563 HB2 0.01 0.03 0.09 -0.04 2.28 2.38 2nqoB1 PRO 563 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2nqoB1 PRO 563 HG2 0.01 0.10 -0.03 -0.04 2.03 2.07 2nqoB1 PRO 563 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2nqoB1 PRO 563 HD2 0.01 0.15 0.13 -0.04 3.68 3.93 2nqoB1 PRO 563 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2nqoB1 ARG 564 H 0.01 -0.03 -0.71 -0.55 8.46 7.18 2nqoB1 ARG 564 HA 0.02 0.12 0.59 -0.75 4.34 4.31 2nqoB1 ARG 564 HB2 0.00 0.00 -0.05 -0.04 1.90 1.82 2nqoB1 ARG 564 HB3 0.00 0.03 -0.09 -0.04 1.80 1.70 2nqoB1 ARG 564 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 2nqoB1 ARG 564 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.52 2nqoB1 ARG 564 HD2 -0.01 0.01 -0.19 -0.04 3.22 2.99 2nqoB1 ARG 564 HD3 -0.01 -0.11 -0.28 -0.04 3.22 2.78 2nqoB1 LYS 565 H 0.01 0.18 -0.17 -0.55 8.42 7.89 2nqoB1 LYS 565 HA 0.01 0.09 0.17 -0.75 4.32 3.84 2nqoB1 LYS 565 HB2 0.01 0.27 -0.15 -0.04 1.87 1.95 2nqoB1 LYS 565 HB3 0.01 -0.02 -0.10 -0.04 1.79 1.64 2nqoB1 LYS 565 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2nqoB1 LYS 565 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 2nqoB1 LYS 565 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2nqoB1 LYS 565 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2nqoB1 LYS 565 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2nqoB1 LYS 565 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93