============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 2 1.000 -67.118 -3.772 12.624 -99.200 -91.000 PHE 19 1.000 -59.305 -27.868 54.556 -99.200 -91.000 HIS 27 0.900 -57.686 -22.587 47.012 -99.200 -91.000 TRP 30 1.040 -67.181 -19.302 50.321 -99.200 -91.000 TRP6 30 1.020 -67.920 -20.437 52.272 -99.200 -91.000 PHE 31 1.000 -64.943 -21.083 41.809 -99.200 -91.000 PHE 99 1.000 -55.704 -14.117 47.699 -99.200 -91.000 HIS 106 0.900 -57.623 -8.689 39.152 -99.200 -91.000 PHE 116 1.000 -59.598 -7.680 21.781 -99.200 -91.000 PHE 119 1.000 -63.343 -5.733 16.167 -99.200 -91.000 TYR 134 0.840 -45.507 -11.704 15.943 -99.200 -91.000 TYR 146 0.840 -51.863 -24.743 40.361 -99.200 -91.000 PHE 148 1.000 -53.784 -25.863 44.575 -99.200 -91.000 TYR 160 0.840 -63.658 -27.208 52.490 -99.200 -91.000 TRP 170 1.040 -60.401 -35.143 39.161 -99.200 -91.000 TRP6 170 1.020 -58.423 -34.587 40.348 -99.200 -91.000 TYR 175 0.840 -65.256 -34.096 45.188 -99.200 -91.000 TYR 192 0.840 -52.013 -40.622 31.974 -99.200 -91.000 TYR 195 0.840 -59.332 -33.610 34.176 -99.200 -91.000 PHE 197 1.000 -54.019 -32.325 33.494 -99.200 -91.000 PHE 200 1.000 -49.398 -34.897 36.487 -99.200 -91.000 HIS 220 0.900 -38.369 -38.805 38.093 -99.200 -91.000 PHE 223 1.000 -48.487 -40.012 35.949 -99.200 -91.000 TRP 236 1.040 -39.660 -23.261 50.982 -99.200 -91.000 TRP6 236 1.020 -39.284 -24.726 49.169 -99.200 -91.000 HIS 250 0.900 -29.596 -33.028 37.906 -99.200 -91.000 TYR 254 0.840 -42.119 -24.473 35.641 -99.200 -91.000 PHE 265 1.000 -29.740 -8.961 49.341 -99.200 -91.000 PHE 274 1.000 -33.640 -21.823 43.180 -99.200 -91.000 TYR 291 0.840 -45.855 -4.481 30.069 -99.200 -91.000 TYR 296 0.840 -35.983 -1.986 38.369 -99.200 -91.000 HIS 311 0.900 -58.433 -14.798 34.522 -99.200 -91.000 PHE 312 1.000 -51.283 -11.905 37.433 -99.200 -91.000 TRP 313 1.040 -48.858 -10.182 33.292 -99.200 -91.000 TRP6 313 1.020 -47.270 -8.517 32.755 -99.200 -91.000 TRP 328 1.040 -35.840 -9.247 24.567 -99.200 -91.000 TRP6 328 1.020 -36.631 -7.552 25.979 -99.200 -91.000 TRP 332 1.040 -47.180 -16.113 27.959 -99.200 -91.000 TRP6 332 1.020 -49.044 -17.570 27.952 -99.200 -91.000 HIS 335 0.900 -51.708 -17.044 39.238 -99.200 -91.000 HIS 339 0.900 -60.176 -21.597 35.527 -99.200 -91.000 PHE 340 1.000 -68.351 -20.764 38.140 -99.200 -91.000 HIS 349 0.900 -60.364 -18.104 21.917 -99.200 -91.000 HIS 364 0.900 -56.322 -22.928 40.739 -99.200 -91.000 TRP 365 1.040 -62.424 -27.452 33.646 -99.200 -91.000 TRP6 365 1.020 -64.210 -26.041 34.317 -99.200 -91.000 TRP 367 1.040 -57.927 -28.422 41.858 -99.200 -91.000 TRP6 367 1.020 -57.545 -30.308 43.228 -99.200 -91.000 PHE 378 1.000 -63.087 -23.602 25.004 -99.200 -91.000 HIS 406 0.900 -76.414 -12.429 40.975 -99.200 -91.000 TYR 409 0.840 -71.181 -12.336 45.164 -99.200 -91.000 TYR 425 0.840 -63.400 -24.876 60.691 -99.200 -91.000 TRP 430 1.040 -52.380 -20.553 59.651 -99.200 -91.000 TRP6 430 1.020 -52.782 -19.182 57.763 -99.200 -91.000 PHE 432 1.000 -49.788 -14.281 53.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nfuB1 LEU 1 HA -0.08 -0.04 0.13 -0.75 4.35 3.61 3nfuB1 LEU 1 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 3nfuB1 LEU 1 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 3nfuB1 LEU 1 HG -0.01 0.01 0.04 -0.04 1.64 1.64 3nfuB1 LEU 1 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3nfuB1 LEU 1 HD23 0.04 0.00 0.04 -0.04 0.89 0.93 3nfuB1 PHE 2 H 0.12 0.16 0.12 -0.55 8.34 8.18 3nfuB1 PHE 2 HA 0.02 0.27 0.80 -0.75 4.62 4.96 3nfuB1 PHE 2 HB2 -0.03 -0.10 0.07 -0.04 3.15 3.05 3nfuB1 PHE 2 HB3 -0.01 -0.08 0.05 -0.04 3.06 2.98 3nfuB1 PHE 2 HD2 0.07 -0.05 -0.03 -0.04 7.28 7.23 3nfuB1 PHE 2 HE2 0.12 0.03 -0.09 -0.04 7.38 7.40 3nfuB1 PHE 2 HZ 0.13 0.04 -0.04 -0.04 7.32 7.41 3nfuB1 PRO 3 HA 0.04 0.10 0.41 -0.51 4.44 4.48 3nfuB1 PRO 3 HB2 0.04 -0.13 0.09 -0.04 2.28 2.24 3nfuB1 PRO 3 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 3nfuB1 PRO 3 HG2 0.11 0.01 0.10 -0.04 2.03 2.20 3nfuB1 PRO 3 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 3nfuB1 PRO 3 HD2 0.27 0.13 0.25 -0.04 3.68 4.29 3nfuB1 PRO 3 HD3 0.06 0.26 0.14 -0.04 3.65 4.08 3nfuB1 LYS 4 H 0.02 0.12 0.22 -0.55 8.42 8.22 3nfuB1 LYS 4 HA -0.00 0.24 0.60 -0.75 4.32 4.41 3nfuB1 LYS 4 HB2 0.00 -0.07 0.05 -0.04 1.87 1.81 3nfuB1 LYS 4 HB3 -0.00 0.10 -0.09 -0.04 1.79 1.75 3nfuB1 LYS 4 HG2 -0.00 0.10 -0.19 -0.04 1.46 1.32 3nfuB1 LYS 4 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 3nfuB1 LYS 4 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 3nfuB1 LYS 4 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 3nfuB1 LYS 4 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 3nfuB1 LYS 4 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3nfuB1 ILE 5 H -0.02 0.66 0.23 -0.55 8.25 8.57 3nfuB1 ILE 5 HA -0.00 0.08 0.70 -0.75 4.18 4.20 3nfuB1 ILE 5 HB -0.02 0.07 0.30 -0.04 1.89 2.20 3nfuB1 ILE 5 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 3nfuB1 ILE 5 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.03 3nfuB1 ILE 5 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3nfuB1 ILE 5 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 3nfuB1 THR 6 H -0.00 0.54 0.46 -0.55 8.28 8.72 3nfuB1 THR 6 HA -0.00 0.15 0.84 -0.75 4.39 4.63 3nfuB1 THR 6 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 3nfuB1 THR 6 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3nfuB1 LYS 7 H -0.00 0.37 0.27 -0.55 8.42 8.50 3nfuB1 LYS 7 HA -0.01 0.17 0.76 -0.75 4.32 4.48 3nfuB1 LYS 7 HB2 -0.01 0.03 -0.27 -0.04 1.87 1.59 3nfuB1 LYS 7 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 3nfuB1 LYS 7 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.24 3nfuB1 LYS 7 HG3 -0.01 0.05 0.10 -0.04 1.46 1.56 3nfuB1 LYS 7 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 3nfuB1 LYS 7 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 3nfuB1 LYS 7 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3nfuB1 LYS 7 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3nfuB1 MET 8 H -0.01 0.27 0.13 -0.55 8.47 8.32 3nfuB1 MET 8 HA -0.01 0.27 0.96 -0.75 4.52 4.99 3nfuB1 MET 8 HB2 -0.01 0.00 -0.10 -0.04 2.15 2.00 3nfuB1 MET 8 HB3 -0.01 0.01 0.08 -0.04 2.03 2.07 3nfuB1 MET 8 HG2 -0.01 -0.03 -0.27 -0.04 2.63 2.28 3nfuB1 MET 8 HG3 -0.01 0.02 -0.15 -0.04 2.56 2.38 3nfuB1 MET 8 HE3 0.00 0.01 -0.15 -0.04 2.10 1.92 3nfuB1 ASN 9 H -0.02 0.77 0.29 -0.55 8.53 9.02 3nfuB1 ASN 9 HA -0.03 0.17 0.94 -0.75 4.76 5.08 3nfuB1 ASN 9 HB2 -0.04 -0.03 0.10 -0.04 2.88 2.87 3nfuB1 ASN 9 HB3 -0.07 0.03 -0.07 -0.04 2.79 2.64 3nfuB1 ASN 9 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 3nfuB1 ASN 9 HD22 -0.05 0.03 0.04 -0.04 7.74 7.72 3nfuB1 VAL 10 H -0.04 0.24 0.12 -0.55 8.24 8.01 3nfuB1 VAL 10 HA -0.04 0.11 0.87 -0.75 4.13 4.32 3nfuB1 VAL 10 HB -0.02 0.03 0.18 -0.04 2.12 2.26 3nfuB1 VAL 10 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 3nfuB1 VAL 10 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 3nfuB1 VAL 11 H -0.07 0.94 0.29 -0.55 8.24 8.85 3nfuB1 VAL 11 HA -0.19 0.26 0.98 -0.75 4.13 4.43 3nfuB1 VAL 11 HB -0.11 -0.11 0.14 -0.04 2.12 2.00 3nfuB1 VAL 11 HG13 -0.27 0.02 -0.10 -0.04 0.97 0.59 3nfuB1 VAL 11 HG23 -0.14 0.01 -0.27 -0.04 0.95 0.52 3nfuB1 PRO 12 HA -0.25 0.06 0.88 -0.51 4.44 4.62 3nfuB1 PRO 12 HB2 -1.79 0.09 -0.01 -0.04 2.28 0.53 3nfuB1 PRO 12 HB3 -0.51 -0.05 0.10 -0.04 2.02 1.52 3nfuB1 PRO 12 HG2 -0.08 0.07 0.11 -0.04 2.03 2.10 3nfuB1 PRO 12 HG3 -0.12 0.02 0.05 -0.04 2.03 1.95 3nfuB1 PRO 12 HD2 -0.03 0.19 0.27 -0.04 3.68 4.07 3nfuB1 PRO 12 HD3 -0.08 0.06 -0.13 -0.04 3.65 3.46 3nfuB1 VAL 13 H -0.19 0.70 0.40 -0.55 8.24 8.60 3nfuB1 VAL 13 HA -0.00 0.25 0.65 -0.75 4.13 4.28 3nfuB1 VAL 13 HB -0.12 0.01 -0.07 -0.04 2.12 1.90 3nfuB1 VAL 13 HG13 -0.10 0.02 -0.29 -0.04 0.97 0.55 3nfuB1 VAL 13 HG23 -0.05 -0.04 -0.18 -0.04 0.95 0.64 3nfuB1 ALA 14 H 0.06 0.51 0.23 -0.55 8.40 8.65 3nfuB1 ALA 14 HA -0.09 0.24 0.90 -0.75 4.34 4.64 3nfuB1 ALA 14 HB3 0.05 0.00 -0.08 -0.04 1.41 1.34 3nfuB1 GLY 15 H -0.69 0.45 0.23 -0.55 8.43 7.88 3nfuB1 GLY 15 HA2 0.09 0.19 0.75 -0.51 4.01 4.53 3nfuB1 GLY 15 HA3 -0.31 -0.05 0.31 -0.51 4.01 3.45 3nfuB1 GLU 16 H 0.16 0.12 0.17 -0.55 8.60 8.51 3nfuB1 GLU 16 HA 0.14 0.42 1.08 -0.75 4.29 5.17 3nfuB1 GLU 16 HB2 0.11 -0.04 0.07 -0.04 2.09 2.19 3nfuB1 GLU 16 HB3 0.09 0.13 0.12 -0.04 1.99 2.29 3nfuB1 GLU 16 HG2 0.08 0.11 -0.05 -0.04 2.34 2.44 3nfuB1 GLU 16 HG3 0.09 -0.17 -0.09 -0.04 2.34 2.13 3nfuB1 ASP 17 H 0.09 0.71 0.30 -0.55 8.40 8.94 3nfuB1 ASP 17 HA 0.05 0.10 0.69 -0.75 4.63 4.72 3nfuB1 ASP 17 HB2 0.15 -0.15 -0.48 -0.04 2.71 2.19 3nfuB1 ASP 17 HB3 0.00 0.31 -0.21 -0.04 2.70 2.76 3nfuB1 GLY 18 H -0.06 0.02 0.11 -0.55 8.43 7.95 3nfuB1 GLY 18 HA2 0.15 0.21 0.63 -0.51 4.01 4.48 3nfuB1 GLY 18 HA3 -0.08 0.09 0.35 -0.51 4.01 3.86 3nfuB1 PHE 19 H -0.19 0.25 0.04 -0.55 8.34 7.89 3nfuB1 PHE 19 HA -0.47 0.25 0.50 -0.75 4.62 4.14 3nfuB1 PHE 19 HB2 -1.17 0.05 0.01 -0.04 3.15 2.00 3nfuB1 PHE 19 HB3 -0.47 0.08 0.16 -0.04 3.06 2.79 3nfuB1 PHE 19 HD2 -0.40 0.05 -0.44 -0.04 7.28 6.44 3nfuB1 PHE 19 HE2 -0.17 0.03 -0.22 -0.04 7.38 6.98 3nfuB1 PHE 19 HZ -0.10 0.09 -0.15 -0.04 7.32 7.12 3nfuB1 LEU 20 H -0.32 0.42 -0.22 -0.55 8.37 7.70 3nfuB1 LEU 20 HA -0.47 0.20 0.50 -0.75 4.35 3.82 3nfuB1 LEU 20 HB2 -1.46 -0.05 0.07 -0.04 1.64 0.17 3nfuB1 LEU 20 HB3 -1.45 0.02 -0.09 -0.04 1.64 0.08 3nfuB1 LEU 20 HG -1.69 0.06 -0.06 -0.04 1.64 -0.09 3nfuB1 LEU 20 HD13 -1.10 0.02 -0.14 -0.04 0.93 -0.33 3nfuB1 LEU 20 HD23 -2.32 -0.02 -0.04 -0.04 0.89 -1.53 3nfuB1 LEU 21 H -0.15 0.61 0.35 -0.55 8.37 8.64 3nfuB1 LEU 21 HA -0.05 0.27 0.88 -0.75 4.35 4.70 3nfuB1 LEU 21 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 3nfuB1 LEU 21 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.48 3nfuB1 LEU 21 HG -0.34 0.07 -0.06 -0.04 1.64 1.27 3nfuB1 LEU 21 HD13 -0.27 -0.03 -0.24 -0.04 0.93 0.35 3nfuB1 LEU 21 HD23 -0.26 0.01 -0.17 -0.04 0.89 0.43 3nfuB1 ASN 22 H 0.06 0.80 0.37 -0.55 8.53 9.22 3nfuB1 ASN 22 HA 0.09 0.23 0.43 -0.75 4.76 4.75 3nfuB1 ASN 22 HB2 0.19 -0.06 0.15 -0.04 2.88 3.12 3nfuB1 ASN 22 HB3 0.28 0.12 -0.19 -0.04 2.79 2.95 3nfuB1 ASN 22 HD21 0.25 -0.09 -0.37 -0.04 7.03 6.78 3nfuB1 ASN 22 HD22 0.20 0.19 -0.24 -0.04 7.74 7.86 3nfuB1 LEU 23 H 0.15 0.18 0.16 -0.55 8.37 8.31 3nfuB1 LEU 23 HA 0.25 0.23 0.56 -0.75 4.35 4.64 3nfuB1 LEU 23 HB2 0.12 0.05 0.18 -0.04 1.64 1.95 3nfuB1 LEU 23 HB3 0.22 -0.14 0.13 -0.04 1.64 1.81 3nfuB1 LEU 23 HG 0.41 -0.09 -0.17 -0.04 1.64 1.74 3nfuB1 LEU 23 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 3nfuB1 LEU 23 HD23 0.09 0.04 0.02 -0.04 0.89 1.00 3nfuB1 SER 24 H 0.28 -0.00 -0.17 -0.55 8.46 8.02 3nfuB1 SER 24 HA 0.43 0.13 0.44 -0.75 4.49 4.74 3nfuB1 SER 24 HB2 0.28 0.01 -0.00 -0.04 3.95 4.20 3nfuB1 SER 24 HB3 0.19 -0.03 0.07 -0.04 3.93 4.13 3nfuB1 GLY 25 H 0.21 0.38 -0.50 -0.55 8.43 7.97 3nfuB1 GLY 25 HA2 -0.48 0.10 0.20 -0.51 4.01 3.32 3nfuB1 GLY 25 HA3 -0.22 0.21 0.81 -0.51 4.01 4.30 3nfuB1 GLY 26 H -0.10 0.67 0.25 -0.55 8.43 8.70 3nfuB1 GLY 26 HA2 0.07 0.29 0.92 -0.51 4.01 4.77 3nfuB1 GLY 26 HA3 0.12 -0.01 0.17 -0.51 4.01 3.79 3nfuB1 HIS 27 H 0.11 0.69 0.19 -0.55 8.41 8.85 3nfuB1 HIS 27 HA -0.16 -0.14 0.44 -0.75 4.63 4.01 3nfuB1 HIS 27 HB2 -0.20 -0.07 0.18 -0.04 3.26 3.13 3nfuB1 HIS 27 HB3 -0.22 0.16 0.01 -0.04 3.20 3.11 3nfuB1 HIS 27 HD2 -0.09 -0.02 -0.16 -0.04 6.97 6.65 3nfuB1 HIS 27 HE1 -0.37 -0.09 -0.05 -0.04 7.75 7.20 3nfuB1 GLU 28 H -0.29 -0.04 0.17 -0.55 8.60 7.89 3nfuB1 GLU 28 HA -0.65 0.10 0.58 -0.75 4.29 3.57 3nfuB1 GLU 28 HB2 -0.70 0.12 0.20 -0.04 2.09 1.67 3nfuB1 GLU 28 HB3 -2.18 -0.05 0.15 -0.04 1.99 -0.14 3nfuB1 GLU 28 HG2 -0.44 -0.00 0.12 -0.04 2.34 1.98 3nfuB1 GLU 28 HG3 -0.29 0.07 0.13 -0.04 2.34 2.20 3nfuB1 PRO 29 HA -0.43 0.30 0.44 -0.51 4.44 4.24 3nfuB1 PRO 29 HB2 -0.26 0.01 -0.14 -0.04 2.28 1.84 3nfuB1 PRO 29 HB3 -0.58 0.18 -0.27 -0.04 2.02 1.32 3nfuB1 PRO 29 HG2 -0.83 -0.01 -0.07 -0.04 2.03 1.07 3nfuB1 PRO 29 HG3 -2.20 0.03 -0.13 -0.04 2.03 -0.31 3nfuB1 PRO 29 HD2 -2.30 0.04 0.16 -0.04 3.68 1.54 3nfuB1 PRO 29 HD3 -1.12 0.11 0.16 -0.04 3.65 2.76 3nfuB1 TRP 30 H -1.18 -0.01 -0.41 -0.55 7.97 5.82 3nfuB1 TRP 30 HA -0.03 0.45 0.99 -0.75 4.62 5.28 3nfuB1 TRP 30 HB2 -0.09 0.01 -0.07 -0.04 3.23 3.04 3nfuB1 TRP 30 HB3 -0.10 0.07 -0.05 -0.04 3.23 3.12 3nfuB1 TRP 30 HD1 -0.07 -0.05 -0.25 -0.04 7.22 6.81 3nfuB1 TRP 30 HE1 -0.08 -0.05 -0.00 -0.04 10.20 10.04 3nfuB1 TRP 30 HE3 -0.16 0.10 -0.14 -0.04 7.59 7.35 3nfuB1 TRP 30 HZ2 -0.08 -0.03 0.03 -0.04 7.44 7.33 3nfuB1 TRP 30 HZ3 -0.18 0.06 0.00 -0.04 7.13 6.98 3nfuB1 TRP 30 HH2 -0.11 0.02 0.02 -0.04 7.19 7.08 3nfuB1 PHE 31 H 0.02 0.39 0.05 -0.55 8.34 8.24 3nfuB1 PHE 31 HA -0.02 0.11 0.70 -0.75 4.62 4.66 3nfuB1 PHE 31 HB2 -0.13 -0.03 -0.01 -0.04 3.15 2.94 3nfuB1 PHE 31 HB3 -0.13 0.07 -0.18 -0.04 3.06 2.77 3nfuB1 PHE 31 HD2 -0.07 0.13 -0.53 -0.04 7.28 6.77 3nfuB1 PHE 31 HE2 -0.23 -0.00 -0.31 -0.04 7.38 6.80 3nfuB1 PHE 31 HZ -1.30 -0.03 -0.35 -0.04 7.32 5.61 3nfuB1 ILE 32 H 0.13 0.12 0.11 -0.55 8.25 8.07 3nfuB1 ILE 32 HA 0.04 0.35 0.88 -0.75 4.18 4.69 3nfuB1 ILE 32 HB 0.09 -0.12 -0.00 -0.04 1.89 1.81 3nfuB1 ILE 32 HG12 0.21 -0.10 -0.32 -0.04 1.49 1.24 3nfuB1 ILE 32 HG13 0.16 -0.03 -0.36 -0.04 1.21 0.94 3nfuB1 ILE 32 HG23 0.17 0.02 -0.24 -0.04 0.93 0.84 3nfuB1 ILE 32 HD13 0.19 0.06 -0.25 -0.04 0.88 0.84 3nfuB1 ARG 33 H 0.02 0.78 0.37 -0.55 8.46 9.09 3nfuB1 ARG 33 HA 0.06 0.11 0.77 -0.75 4.34 4.53 3nfuB1 ARG 33 HB2 0.22 -0.05 -0.12 -0.04 1.90 1.91 3nfuB1 ARG 33 HB3 0.17 0.01 0.04 -0.04 1.80 1.98 3nfuB1 ARG 33 HG2 0.31 -0.03 -0.76 -0.04 1.67 1.16 3nfuB1 ARG 33 HG3 0.59 -0.21 -0.21 -0.04 1.67 1.80 3nfuB1 ARG 33 HD2 0.14 0.11 0.08 -0.04 3.22 3.51 3nfuB1 ARG 33 HD3 0.31 0.29 -0.06 -0.04 3.22 3.73 3nfuB1 CYS 34 H 0.02 0.76 0.19 -0.55 8.50 8.93 3nfuB1 CYS 34 HA -0.08 0.18 1.00 -0.75 4.58 4.92 3nfuB1 CYS 34 HB2 -0.05 -0.03 -0.08 -0.04 2.97 2.77 3nfuB1 CYS 34 HB3 -0.00 0.05 -0.01 -0.04 2.97 2.96 3nfuB1 VAL 35 H -0.06 0.81 0.19 -0.55 8.24 8.63 3nfuB1 VAL 35 HA 0.01 0.22 1.07 -0.75 4.13 4.68 3nfuB1 VAL 35 HB -0.07 0.15 0.16 -0.04 2.12 2.31 3nfuB1 VAL 35 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 3nfuB1 VAL 35 HG23 -0.05 -0.05 -0.10 -0.04 0.95 0.71 3nfuB1 LEU 36 H 0.01 0.54 0.31 -0.55 8.37 8.69 3nfuB1 LEU 36 HA -0.02 0.28 1.08 -0.75 4.35 4.93 3nfuB1 LEU 36 HB2 0.01 -0.02 -0.07 -0.04 1.64 1.53 3nfuB1 LEU 36 HB3 0.02 -0.07 0.07 -0.04 1.64 1.63 3nfuB1 LEU 36 HG 0.01 0.01 -0.43 -0.04 1.64 1.18 3nfuB1 LEU 36 HD13 -0.00 0.04 -0.17 -0.04 0.93 0.76 3nfuB1 LEU 36 HD23 0.02 0.03 -0.30 -0.04 0.89 0.60 3nfuB1 VAL 37 H -0.02 0.86 0.33 -0.55 8.24 8.86 3nfuB1 VAL 37 HA -0.01 0.23 1.14 -0.75 4.13 4.74 3nfuB1 VAL 37 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 3nfuB1 VAL 37 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.78 3nfuB1 VAL 37 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 3nfuB1 LEU 38 H 0.00 0.73 0.40 -0.55 8.37 8.95 3nfuB1 LEU 38 HA -0.01 0.35 1.20 -0.75 4.35 5.15 3nfuB1 LEU 38 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 3nfuB1 LEU 38 HB3 -0.00 0.04 0.02 -0.04 1.64 1.65 3nfuB1 LEU 38 HG 0.00 -0.06 -0.26 -0.04 1.64 1.28 3nfuB1 LEU 38 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3nfuB1 LEU 38 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.79 3nfuB1 GLU 39 H -0.00 0.63 0.41 -0.55 8.60 9.08 3nfuB1 GLU 39 HA 0.01 0.33 1.07 -0.75 4.29 4.94 3nfuB1 GLU 39 HB2 -0.00 -0.05 -0.11 -0.04 2.09 1.89 3nfuB1 GLU 39 HB3 -0.00 -0.12 0.09 -0.04 1.99 1.92 3nfuB1 GLU 39 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 3nfuB1 GLU 39 HG3 0.00 0.14 -0.04 -0.04 2.34 2.40 3nfuB1 ASP 40 H 0.01 0.51 0.17 -0.55 8.40 8.55 3nfuB1 ASP 40 HA 0.01 0.19 1.15 -0.75 4.63 5.22 3nfuB1 ASP 40 HB2 0.03 -0.02 -0.08 -0.04 2.71 2.60 3nfuB1 ASP 40 HB3 0.02 0.01 -0.16 -0.04 2.70 2.53 3nfuB1 GLU 41 H 0.02 0.24 0.20 -0.55 8.60 8.51 3nfuB1 GLU 41 HA 0.01 0.12 0.29 -0.75 4.29 3.95 3nfuB1 GLU 41 HB2 0.01 -0.10 0.18 -0.04 2.09 2.14 3nfuB1 GLU 41 HB3 0.01 0.08 0.06 -0.04 1.99 2.09 3nfuB1 GLU 41 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 3nfuB1 GLU 41 HG3 0.01 0.17 0.14 -0.04 2.34 2.62 3nfuB1 SER 42 H 0.02 0.01 -0.13 -0.55 8.46 7.82 3nfuB1 SER 42 HA 0.01 0.20 0.64 -0.75 4.49 4.58 3nfuB1 SER 42 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 3nfuB1 SER 42 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 3nfuB1 GLY 43 H 0.01 0.37 -0.40 -0.55 8.43 7.86 3nfuB1 GLY 43 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 3nfuB1 GLY 43 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 3nfuB1 ASN 44 H 0.02 -0.02 -0.37 -0.55 8.53 7.62 3nfuB1 ASN 44 HA 0.02 0.09 0.45 -0.75 4.76 4.57 3nfuB1 ASN 44 HB2 0.04 -0.12 0.02 -0.04 2.88 2.77 3nfuB1 ASN 44 HB3 0.03 0.05 -0.01 -0.04 2.79 2.83 3nfuB1 ASN 44 HD21 0.04 0.11 -0.08 -0.04 7.03 7.06 3nfuB1 ASN 44 HD22 0.05 -0.04 -0.07 -0.04 7.74 7.65 3nfuB1 ARG 45 H 0.02 0.18 0.23 -0.55 8.46 8.34 3nfuB1 ARG 45 HA 0.01 0.33 1.07 -0.75 4.34 5.00 3nfuB1 ARG 45 HB2 0.01 -0.08 0.14 -0.04 1.90 1.92 3nfuB1 ARG 45 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 3nfuB1 ARG 45 HG2 0.00 0.10 -0.06 -0.04 1.67 1.68 3nfuB1 ARG 45 HG3 0.01 0.07 -0.10 -0.04 1.67 1.60 3nfuB1 ARG 45 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 3nfuB1 ARG 45 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 3nfuB1 GLY 46 H 0.01 0.66 0.36 -0.55 8.43 8.91 3nfuB1 GLY 46 HA2 0.02 0.08 0.90 -0.51 4.01 4.50 3nfuB1 GLY 46 HA3 0.02 0.20 0.44 -0.51 4.01 4.17 3nfuB1 VAL 47 H 0.01 0.16 0.21 -0.55 8.24 8.08 3nfuB1 VAL 47 HA 0.01 0.46 1.22 -0.75 4.13 5.07 3nfuB1 VAL 47 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 3nfuB1 VAL 47 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 3nfuB1 VAL 47 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.80 3nfuB1 GLY 48 H 0.02 0.54 0.40 -0.55 8.43 8.85 3nfuB1 GLY 48 HA2 0.05 0.06 0.61 -0.51 4.01 4.23 3nfuB1 GLY 48 HA3 0.06 0.17 0.45 -0.51 4.01 4.18 3nfuB1 GLU 49 H 0.12 0.30 0.16 -0.55 8.60 8.63 3nfuB1 GLU 49 HA 0.08 0.40 0.96 -0.75 4.29 4.97 3nfuB1 GLU 49 HB2 0.10 -0.00 -0.12 -0.04 2.09 2.02 3nfuB1 GLU 49 HB3 0.15 -0.13 -0.03 -0.04 1.99 1.94 3nfuB1 GLU 49 HG2 0.14 0.16 -0.19 -0.04 2.34 2.40 3nfuB1 GLU 49 HG3 0.16 0.10 -0.07 -0.04 2.34 2.48 3nfuB1 ILE 50 H 0.07 0.57 0.35 -0.55 8.25 8.69 3nfuB1 ILE 50 HA 0.03 0.08 0.77 -0.75 4.18 4.31 3nfuB1 ILE 50 HB 0.14 0.06 0.13 -0.04 1.89 2.19 3nfuB1 ILE 50 HG12 0.08 -0.04 -0.11 -0.04 1.49 1.38 3nfuB1 ILE 50 HG13 0.04 0.06 -0.07 -0.04 1.21 1.21 3nfuB1 ILE 50 HG23 0.24 0.03 -0.11 -0.04 0.93 1.05 3nfuB1 ILE 50 HD13 0.10 0.01 -0.19 -0.04 0.88 0.76 3nfuB1 PRO 51 HA -0.03 0.17 0.68 -0.51 4.44 4.75 3nfuB1 PRO 51 HB2 -0.41 0.05 -0.02 -0.04 2.28 1.85 3nfuB1 PRO 51 HB3 -0.11 0.05 0.14 -0.04 2.02 2.06 3nfuB1 PRO 51 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3nfuB1 PRO 51 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 3nfuB1 PRO 51 HD2 0.15 0.13 0.22 -0.04 3.68 4.14 3nfuB1 PRO 51 HD3 -0.21 0.07 0.13 -0.04 3.65 3.60 3nfuB1 SER 52 H -0.03 0.25 0.15 -0.55 8.46 8.29 3nfuB1 SER 52 HA -0.02 0.14 0.91 -0.75 4.49 4.77 3nfuB1 SER 52 HB2 -0.03 -0.12 -0.63 -0.04 3.95 3.13 3nfuB1 SER 52 HB3 0.01 0.05 -0.25 -0.04 3.93 3.70 3nfuB1 SER 53 H 0.01 0.30 0.25 -0.55 8.46 8.48 3nfuB1 SER 53 HA 0.05 0.46 0.55 -0.75 4.49 4.80 3nfuB1 SER 53 HB2 0.04 -0.03 0.16 -0.04 3.95 4.09 3nfuB1 SER 53 HB3 0.03 0.19 0.01 -0.04 3.93 4.12 3nfuB1 GLU 54 H 0.05 0.23 0.12 -0.55 8.60 8.45 3nfuB1 GLU 54 HA 0.05 0.14 0.50 -0.75 4.29 4.22 3nfuB1 GLU 54 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 3nfuB1 GLU 54 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 3nfuB1 GLU 54 HG2 0.05 0.05 0.07 -0.04 2.34 2.46 3nfuB1 GLU 54 HG3 0.04 -0.01 0.07 -0.04 2.34 2.39 3nfuB1 GLY 55 H 0.04 0.13 -0.09 -0.55 8.43 7.95 3nfuB1 GLY 55 HA2 0.03 0.12 0.37 -0.51 4.01 4.02 3nfuB1 GLY 55 HA3 0.04 0.09 0.25 -0.51 4.01 3.88 3nfuB1 ILE 56 H 0.04 0.06 -0.35 -0.55 8.25 7.44 3nfuB1 ILE 56 HA 0.06 0.03 0.33 -0.75 4.18 3.85 3nfuB1 ILE 56 HB 0.02 -0.11 0.16 -0.04 1.89 1.92 3nfuB1 ILE 56 HG12 0.10 0.02 0.01 -0.04 1.49 1.58 3nfuB1 ILE 56 HG13 0.06 -0.09 -0.03 -0.04 1.21 1.11 3nfuB1 ILE 56 HG23 0.04 0.07 -0.13 -0.04 0.93 0.86 3nfuB1 ILE 56 HD13 -0.12 0.09 -0.27 -0.04 0.88 0.55 3nfuB1 LEU 57 H 0.03 0.52 -0.02 -0.55 8.37 8.35 3nfuB1 LEU 57 HA 0.01 0.01 0.45 -0.75 4.35 4.06 3nfuB1 LEU 57 HB2 0.03 0.10 0.16 -0.04 1.64 1.88 3nfuB1 LEU 57 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 3nfuB1 LEU 57 HG 0.02 0.16 0.08 -0.04 1.64 1.85 3nfuB1 LEU 57 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 3nfuB1 LEU 57 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 3nfuB1 ASN 58 H 0.03 0.60 -0.13 -0.55 8.53 8.48 3nfuB1 ASN 58 HA 0.02 0.04 0.42 -0.75 4.76 4.49 3nfuB1 ASN 58 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 3nfuB1 ASN 58 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 3nfuB1 ASN 58 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 3nfuB1 ASN 58 HD22 0.02 -0.06 -0.11 -0.04 7.74 7.55 3nfuB1 GLY 59 H 0.03 0.59 -0.07 -0.55 8.43 8.44 3nfuB1 GLY 59 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 3nfuB1 GLY 59 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 3nfuB1 LEU 60 H 0.03 0.50 -0.22 -0.55 8.37 8.13 3nfuB1 LEU 60 HA 0.02 0.02 0.52 -0.75 4.35 4.15 3nfuB1 LEU 60 HB2 0.02 0.15 0.13 -0.04 1.64 1.89 3nfuB1 LEU 60 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 3nfuB1 LEU 60 HG 0.04 0.01 0.00 -0.04 1.64 1.65 3nfuB1 LEU 60 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.76 3nfuB1 LEU 60 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3nfuB1 GLU 61 H 0.01 0.48 -0.12 -0.55 8.60 8.43 3nfuB1 GLU 61 HA 0.01 -0.01 0.45 -0.75 4.29 3.99 3nfuB1 GLU 61 HB2 0.01 0.12 0.21 -0.04 2.09 2.39 3nfuB1 GLU 61 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3nfuB1 GLU 61 HG2 0.01 0.11 0.07 -0.04 2.34 2.49 3nfuB1 GLU 61 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3nfuB1 LYS 62 H 0.01 0.55 -0.14 -0.55 8.42 8.29 3nfuB1 LYS 62 HA 0.01 0.03 0.46 -0.75 4.32 4.07 3nfuB1 LYS 62 HB2 0.02 0.10 0.15 -0.04 1.87 2.09 3nfuB1 LYS 62 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3nfuB1 LYS 62 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3nfuB1 LYS 62 HG3 0.01 0.10 -0.01 -0.04 1.46 1.52 3nfuB1 LYS 62 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3nfuB1 LYS 62 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3nfuB1 LYS 62 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.77 3nfuB1 LYS 62 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 3nfuB1 CYS 63 H 0.01 0.38 -0.36 -0.55 8.50 7.98 3nfuB1 CYS 63 HA 0.01 0.07 0.49 -0.75 4.58 4.39 3nfuB1 CYS 63 HB2 0.02 0.11 0.09 -0.04 2.97 3.14 3nfuB1 CYS 63 HB3 0.01 -0.10 0.05 -0.04 2.97 2.89 3nfuB1 ARG 64 H 0.00 0.37 -0.37 -0.55 8.46 7.91 3nfuB1 ARG 64 HA -0.00 -0.04 0.35 -0.75 4.34 3.89 3nfuB1 ARG 64 HB2 0.00 0.02 0.14 -0.04 1.90 2.02 3nfuB1 ARG 64 HB3 0.00 0.16 0.14 -0.04 1.80 2.06 3nfuB1 ARG 64 HG2 -0.00 0.01 -0.24 -0.04 1.67 1.40 3nfuB1 ARG 64 HG3 -0.00 -0.09 0.02 -0.04 1.67 1.56 3nfuB1 ARG 64 HD2 -0.00 0.05 0.02 -0.04 3.22 3.24 3nfuB1 ARG 64 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3nfuB1 SER 65 H -0.00 0.24 -0.19 -0.55 8.46 7.97 3nfuB1 SER 65 HA -0.01 0.09 0.39 -0.75 4.49 4.21 3nfuB1 SER 65 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 3nfuB1 SER 65 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 3nfuB1 LEU 66 H -0.00 0.18 -0.31 -0.55 8.37 7.69 3nfuB1 LEU 66 HA -0.01 0.10 0.63 -0.75 4.35 4.31 3nfuB1 LEU 66 HB2 -0.01 0.18 0.09 -0.04 1.64 1.87 3nfuB1 LEU 66 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 3nfuB1 LEU 66 HG -0.00 -0.02 -0.03 -0.04 1.64 1.54 3nfuB1 LEU 66 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 3nfuB1 LEU 66 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 3nfuB1 VAL 67 H -0.01 0.28 -0.26 -0.55 8.24 7.71 3nfuB1 VAL 67 HA -0.02 0.05 0.48 -0.75 4.13 3.88 3nfuB1 VAL 67 HB -0.01 0.04 0.07 -0.04 2.12 2.19 3nfuB1 VAL 67 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.72 3nfuB1 VAL 67 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 3nfuB1 GLU 68 H -0.01 0.58 0.15 -0.55 8.60 8.77 3nfuB1 GLU 68 HA -0.01 -0.07 0.44 -0.75 4.29 3.90 3nfuB1 GLU 68 HB2 -0.01 0.06 0.08 -0.04 2.09 2.17 3nfuB1 GLU 68 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.91 3nfuB1 GLU 68 HG2 -0.01 -0.09 -0.12 -0.04 2.34 2.09 3nfuB1 GLU 68 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 3nfuB1 GLY 69 H -0.01 0.44 0.29 -0.55 8.43 8.60 3nfuB1 GLY 69 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.84 3nfuB1 GLY 69 HA3 -0.01 0.07 0.45 -0.51 4.01 4.00 3nfuB1 ALA 70 H -0.02 0.43 -0.37 -0.55 8.40 7.89 3nfuB1 ALA 70 HA -0.04 0.09 0.76 -0.75 4.34 4.40 3nfuB1 ALA 70 HB3 -0.05 0.07 0.06 -0.04 1.41 1.45 3nfuB1 ARG 71 H -0.06 0.14 0.14 -0.55 8.46 8.14 3nfuB1 ARG 71 HA -0.02 0.24 0.69 -0.75 4.34 4.50 3nfuB1 ARG 71 HB2 -0.06 -0.06 0.12 -0.04 1.90 1.85 3nfuB1 ARG 71 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 3nfuB1 ARG 71 HG2 0.01 0.07 -0.07 -0.04 1.67 1.64 3nfuB1 ARG 71 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 3nfuB1 ARG 71 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 3nfuB1 ARG 71 HD3 0.06 -0.01 0.05 -0.04 3.22 3.27 3nfuB1 VAL 72 H -0.04 0.56 0.13 -0.55 8.24 8.34 3nfuB1 VAL 72 HA -0.18 0.05 0.14 -0.75 4.13 3.40 3nfuB1 VAL 72 HB -0.06 -0.01 -0.06 -0.04 2.12 1.96 3nfuB1 VAL 72 HG13 0.00 0.04 -0.06 -0.04 0.97 0.90 3nfuB1 VAL 72 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 3nfuB1 ASN 73 H -0.44 0.10 -0.27 -0.55 8.53 7.37 3nfuB1 ASN 73 HA -2.34 0.13 0.53 -0.75 4.76 2.33 3nfuB1 ASN 73 HB2 -0.81 0.05 0.08 -0.04 2.88 2.16 3nfuB1 ASN 73 HB3 -1.64 0.05 0.05 -0.04 2.79 1.21 3nfuB1 ASN 73 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.87 3nfuB1 ASN 73 HD22 -0.17 0.03 -0.09 -0.04 7.74 7.46 3nfuB1 GLU 74 H -0.35 0.57 -0.35 -0.55 8.60 7.92 3nfuB1 GLU 74 HA -0.24 0.13 0.60 -0.75 4.29 4.02 3nfuB1 GLU 74 HB2 -0.15 0.18 0.12 -0.04 2.09 2.19 3nfuB1 GLU 74 HB3 -0.12 -0.09 0.19 -0.04 1.99 1.93 3nfuB1 GLU 74 HG2 -0.11 0.03 -0.01 -0.04 2.34 2.21 3nfuB1 GLU 74 HG3 -0.15 -0.07 -0.06 -0.04 2.34 2.02 3nfuB1 VAL 75 H -0.52 0.34 -0.67 -0.55 8.24 6.84 3nfuB1 VAL 75 HA -0.22 0.04 0.19 -0.75 4.13 3.38 3nfuB1 VAL 75 HB -0.41 0.14 0.03 -0.04 2.12 1.83 3nfuB1 VAL 75 HG13 -0.74 0.02 -0.00 -0.04 0.97 0.21 3nfuB1 VAL 75 HG23 -0.39 -0.02 -0.15 -0.04 0.95 0.35 3nfuB1 LYS 76 H -0.21 0.23 -0.16 -0.55 8.42 7.72 3nfuB1 LYS 76 HA -0.02 0.02 0.36 -0.75 4.32 3.93 3nfuB1 LYS 76 HB2 -0.06 0.04 0.06 -0.04 1.87 1.88 3nfuB1 LYS 76 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 3nfuB1 LYS 76 HG2 0.09 -0.04 0.00 -0.04 1.46 1.47 3nfuB1 LYS 76 HG3 -0.07 -0.01 0.03 -0.04 1.46 1.37 3nfuB1 LYS 76 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 3nfuB1 LYS 76 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 3nfuB1 LYS 76 HE2 0.21 -0.08 0.00 -0.04 2.99 3.08 3nfuB1 LYS 76 HE3 0.21 0.04 0.01 -0.04 2.99 3.20 3nfuB1 GLN 77 H -0.10 0.19 -0.20 -0.55 8.47 7.82 3nfuB1 GLN 77 HA -0.04 0.04 0.54 -0.75 4.36 4.15 3nfuB1 GLN 77 HB2 -0.07 0.14 0.10 -0.04 2.15 2.28 3nfuB1 GLN 77 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 3nfuB1 GLN 77 HG2 -0.09 -0.02 0.06 -0.04 2.40 2.31 3nfuB1 GLN 77 HG3 -0.06 0.04 0.04 -0.04 2.39 2.37 3nfuB1 GLN 77 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 3nfuB1 GLN 77 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.61 3nfuB1 VAL 78 H -0.09 0.56 -0.08 -0.55 8.24 8.08 3nfuB1 VAL 78 HA -0.04 0.08 0.42 -0.75 4.13 3.84 3nfuB1 VAL 78 HB -0.08 0.04 0.08 -0.04 2.12 2.12 3nfuB1 VAL 78 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 3nfuB1 VAL 78 HG23 -0.08 0.08 -0.05 -0.04 0.95 0.85 3nfuB1 LEU 79 H -0.04 0.69 -0.04 -0.55 8.37 8.44 3nfuB1 LEU 79 HA 0.01 0.01 0.46 -0.75 4.35 4.07 3nfuB1 LEU 79 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 3nfuB1 LEU 79 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 3nfuB1 LEU 79 HG -0.01 0.23 0.03 -0.04 1.64 1.85 3nfuB1 LEU 79 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.92 3nfuB1 LEU 79 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 3nfuB1 SER 80 H -0.01 0.53 -0.24 -0.55 8.46 8.20 3nfuB1 SER 80 HA 0.01 -0.02 0.53 -0.75 4.49 4.26 3nfuB1 SER 80 HB2 -0.00 0.06 0.15 -0.04 3.95 4.11 3nfuB1 SER 80 HB3 -0.01 0.12 0.23 -0.04 3.93 4.22 3nfuB1 ARG 81 H -0.01 0.69 -0.08 -0.55 8.46 8.51 3nfuB1 ARG 81 HA -0.00 0.01 0.46 -0.75 4.34 4.05 3nfuB1 ARG 81 HB2 -0.01 0.15 0.21 -0.04 1.90 2.21 3nfuB1 ARG 81 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3nfuB1 ARG 81 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 3nfuB1 ARG 81 HG3 -0.02 0.04 0.08 -0.04 1.67 1.73 3nfuB1 ARG 81 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.18 3nfuB1 ARG 81 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3nfuB1 ALA 82 H 0.00 0.54 -0.18 -0.55 8.40 8.21 3nfuB1 ALA 82 HA 0.01 0.03 0.43 -0.75 4.34 4.06 3nfuB1 ALA 82 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3nfuB1 ARG 83 H 0.02 0.52 -0.24 -0.55 8.46 8.20 3nfuB1 ARG 83 HA 0.02 -0.03 0.48 -0.75 4.34 4.06 3nfuB1 ARG 83 HB2 0.02 0.19 0.19 -0.04 1.90 2.26 3nfuB1 ARG 83 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 3nfuB1 ARG 83 HG2 0.04 -0.11 0.00 -0.04 1.67 1.56 3nfuB1 ARG 83 HG3 0.04 0.22 0.07 -0.04 1.67 1.95 3nfuB1 ARG 83 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 3nfuB1 ARG 83 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 3nfuB1 GLY 84 H 0.01 0.51 -0.17 -0.55 8.43 8.24 3nfuB1 GLY 84 HA2 0.01 -0.01 0.37 -0.51 4.01 3.88 3nfuB1 GLY 84 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 3nfuB1 LEU 85 H 0.01 0.52 -0.10 -0.55 8.37 8.25 3nfuB1 LEU 85 HA 0.01 0.06 0.52 -0.75 4.35 4.18 3nfuB1 LEU 85 HB2 0.00 0.02 0.09 -0.04 1.64 1.72 3nfuB1 LEU 85 HB3 0.01 0.04 0.14 -0.04 1.64 1.78 3nfuB1 LEU 85 HG 0.01 -0.03 -0.31 -0.04 1.64 1.28 3nfuB1 LEU 85 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3nfuB1 LEU 85 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 3nfuB1 LEU 86 H 0.01 0.51 -0.17 -0.55 8.37 8.18 3nfuB1 LEU 86 HA 0.02 0.04 0.43 -0.75 4.35 4.09 3nfuB1 LEU 86 HB2 0.02 0.15 0.14 -0.04 1.64 1.91 3nfuB1 LEU 86 HB3 0.02 -0.15 0.06 -0.04 1.64 1.54 3nfuB1 LEU 86 HG 0.02 0.06 0.03 -0.04 1.64 1.71 3nfuB1 LEU 86 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3nfuB1 LEU 86 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 3nfuB1 ALA 87 H 0.01 0.39 -0.39 -0.55 8.40 7.87 3nfuB1 ALA 87 HA 0.01 0.01 0.46 -0.75 4.34 4.07 3nfuB1 ALA 87 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 3nfuB1 GLN 88 H 0.01 0.39 -0.37 -0.55 8.47 7.95 3nfuB1 GLN 88 HA 0.01 0.02 0.35 -0.75 4.36 3.99 3nfuB1 GLN 88 HB2 0.01 0.18 0.12 -0.04 2.15 2.43 3nfuB1 GLN 88 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3nfuB1 GLN 88 HG2 0.01 -0.07 0.05 -0.04 2.40 2.34 3nfuB1 GLN 88 HG3 0.01 0.20 0.14 -0.04 2.39 2.69 3nfuB1 GLN 88 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 3nfuB1 GLN 88 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 3nfuB1 GLY 89 H 0.01 0.27 -0.38 -0.55 8.43 7.79 3nfuB1 GLY 89 HA2 0.01 0.05 0.56 -0.51 4.01 4.12 3nfuB1 GLY 89 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 3nfuB1 GLY 90 H 0.01 0.42 -0.41 -0.55 8.43 7.89 3nfuB1 GLY 90 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 3nfuB1 GLY 90 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 3nfuB1 PRO 91 HA 0.00 0.05 0.68 -0.51 4.44 4.66 3nfuB1 PRO 91 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 3nfuB1 PRO 91 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3nfuB1 PRO 91 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 3nfuB1 PRO 91 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 3nfuB1 PRO 91 HD2 0.01 0.13 0.24 -0.04 3.68 4.02 3nfuB1 PRO 91 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 3nfuB1 GLU 92 H -0.01 0.16 0.20 -0.55 8.60 8.41 3nfuB1 GLU 92 HA -0.00 0.22 0.79 -0.75 4.29 4.54 3nfuB1 GLU 92 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 3nfuB1 GLU 92 HB3 0.01 0.15 -0.01 -0.04 1.99 2.09 3nfuB1 GLU 92 HG2 0.00 0.21 -0.19 -0.04 2.34 2.32 3nfuB1 GLU 92 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 3nfuB1 GLU 93 H -0.01 0.23 0.11 -0.55 8.60 8.38 3nfuB1 GLU 93 HA -0.04 0.15 0.74 -0.75 4.29 4.38 3nfuB1 GLU 93 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 3nfuB1 GLU 93 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 3nfuB1 GLU 93 HG2 -0.04 -0.11 0.02 -0.04 2.34 2.18 3nfuB1 GLU 93 HG3 -0.04 -0.03 0.09 -0.04 2.34 2.32 3nfuB1 ARG 94 H -0.08 0.16 0.17 -0.55 8.46 8.16 3nfuB1 ARG 94 HA -0.12 -0.07 0.61 -0.75 4.34 4.01 3nfuB1 ARG 94 HB2 -0.17 -0.04 0.14 -0.04 1.90 1.78 3nfuB1 ARG 94 HB3 -0.12 0.07 0.16 -0.04 1.80 1.87 3nfuB1 ARG 94 HG2 -0.19 0.02 -0.08 -0.04 1.67 1.38 3nfuB1 ARG 94 HG3 -0.31 -0.09 0.04 -0.04 1.67 1.27 3nfuB1 ARG 94 HD2 -0.24 -0.08 0.02 -0.04 3.22 2.88 3nfuB1 ARG 94 HD3 -0.15 0.12 0.03 -0.04 3.22 3.18 3nfuB1 GLY 95 H -0.07 0.00 0.00 -0.55 8.43 7.82 3nfuB1 GLY 95 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 3nfuB1 GLY 95 HA3 -0.10 0.14 0.66 -0.51 4.01 4.20 3nfuB1 ARG 96 H -0.07 0.09 0.17 -0.55 8.46 8.09 3nfuB1 ARG 96 HA -0.01 0.23 0.77 -0.75 4.34 4.58 3nfuB1 ARG 96 HB2 0.17 -0.01 0.06 -0.04 1.90 2.08 3nfuB1 ARG 96 HB3 0.19 0.05 0.10 -0.04 1.80 2.11 3nfuB1 ARG 96 HG2 0.02 -0.10 -0.08 -0.04 1.67 1.46 3nfuB1 ARG 96 HG3 0.05 0.04 -0.01 -0.04 1.67 1.72 3nfuB1 ARG 96 HD2 0.00 0.07 -0.13 -0.04 3.22 3.12 3nfuB1 ARG 96 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 3nfuB1 GLN 97 H -0.29 -0.01 0.00 -0.55 8.47 7.63 3nfuB1 GLN 97 HA -0.44 0.11 0.42 -0.75 4.36 3.69 3nfuB1 GLN 97 HB2 -1.11 0.15 0.04 -0.04 2.15 1.19 3nfuB1 GLN 97 HB3 -0.94 -0.14 0.16 -0.04 2.02 1.06 3nfuB1 GLN 97 HG2 -0.48 -0.10 0.10 -0.04 2.40 1.88 3nfuB1 GLN 97 HG3 -0.74 0.04 0.04 -0.04 2.39 1.69 3nfuB1 GLN 97 HE21 -0.47 0.05 0.02 -0.04 6.97 6.53 3nfuB1 GLN 97 HE22 -0.29 -0.01 0.03 -0.04 7.69 7.38 3nfuB1 THR 98 H -0.09 0.03 0.14 -0.55 8.28 7.81 3nfuB1 THR 98 HA 0.06 0.17 0.48 -0.75 4.39 4.35 3nfuB1 THR 98 HB 0.24 0.03 0.08 -0.04 4.32 4.63 3nfuB1 THR 98 HG23 0.17 0.00 0.08 -0.04 1.22 1.43 3nfuB1 PHE 99 H -0.38 -0.05 -0.24 -0.55 8.34 7.12 3nfuB1 PHE 99 HA 0.10 0.20 0.77 -0.75 4.62 4.93 3nfuB1 PHE 99 HB2 0.07 0.02 0.05 -0.04 3.15 3.24 3nfuB1 PHE 99 HB3 0.09 0.00 -0.03 -0.04 3.06 3.07 3nfuB1 PHE 99 HD2 0.00 0.04 -0.13 -0.04 7.28 7.15 3nfuB1 PHE 99 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 3nfuB1 PHE 99 HZ -0.06 0.03 -0.05 -0.04 7.32 7.21 3nfuB1 ASP 100 H 0.26 0.09 0.10 -0.55 8.40 8.30 3nfuB1 ASP 100 HA -0.10 0.23 0.66 -0.75 4.63 4.67 3nfuB1 ASP 100 HB2 -0.19 0.03 0.06 -0.04 2.71 2.57 3nfuB1 ASP 100 HB3 0.26 -0.01 0.09 -0.04 2.70 2.99 3nfuB1 LEU 101 H -0.05 0.56 0.36 -0.55 8.37 8.69 3nfuB1 LEU 101 HA 0.09 0.13 0.69 -0.75 4.35 4.50 3nfuB1 LEU 101 HB2 -0.04 0.17 0.06 -0.04 1.64 1.79 3nfuB1 LEU 101 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 3nfuB1 LEU 101 HG -0.19 0.06 -0.03 -0.04 1.64 1.44 3nfuB1 LEU 101 HD13 -0.12 -0.03 0.05 -0.04 0.93 0.79 3nfuB1 LEU 101 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.87 3nfuB1 ARG 102 H 0.07 -0.04 -0.18 -0.55 8.46 7.75 3nfuB1 ARG 102 HA 0.04 0.12 0.40 -0.75 4.34 4.14 3nfuB1 ARG 102 HB2 -0.02 0.01 -0.05 -0.04 1.90 1.80 3nfuB1 ARG 102 HB3 -0.01 -0.17 -0.02 -0.04 1.80 1.56 3nfuB1 ARG 102 HG2 -0.04 0.02 -0.44 -0.04 1.67 1.17 3nfuB1 ARG 102 HG3 -0.07 -0.00 -0.30 -0.04 1.67 1.27 3nfuB1 ARG 102 HD2 -0.10 -0.03 -0.07 -0.04 3.22 2.98 3nfuB1 ARG 102 HD3 -0.11 0.03 -0.13 -0.04 3.22 2.96 3nfuB1 VAL 103 H 0.07 0.03 0.11 -0.55 8.24 7.90 3nfuB1 VAL 103 HA 0.19 0.22 0.80 -0.75 4.13 4.59 3nfuB1 VAL 103 HB 0.06 0.02 0.10 -0.04 2.12 2.25 3nfuB1 VAL 103 HG13 0.06 0.01 -0.32 -0.04 0.97 0.68 3nfuB1 VAL 103 HG23 0.06 0.02 -0.14 -0.04 0.95 0.86 3nfuB1 ALA 104 H 0.05 0.13 0.12 -0.55 8.40 8.15 3nfuB1 ALA 104 HA 0.05 0.10 0.21 -0.75 4.34 3.95 3nfuB1 ALA 104 HB3 0.02 0.06 0.05 -0.04 1.41 1.51 3nfuB1 VAL 105 H -0.02 0.04 -0.23 -0.55 8.24 7.48 3nfuB1 VAL 105 HA 0.01 0.08 0.24 -0.75 4.13 3.70 3nfuB1 VAL 105 HB -0.07 0.06 -0.16 -0.04 2.12 1.90 3nfuB1 VAL 105 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.86 3nfuB1 VAL 105 HG23 -0.27 0.00 -0.06 -0.04 0.95 0.58 3nfuB1 HIS 106 H -0.06 0.11 -0.32 -0.55 8.41 7.59 3nfuB1 HIS 106 HA 0.13 0.22 0.60 -0.75 4.63 4.83 3nfuB1 HIS 106 HB2 0.08 0.13 0.07 -0.04 3.26 3.50 3nfuB1 HIS 106 HB3 0.09 -0.01 -0.00 -0.04 3.20 3.24 3nfuB1 HIS 106 HD2 0.20 -0.04 -0.05 -0.04 6.97 7.04 3nfuB1 HIS 106 HE1 0.10 -0.03 -0.16 -0.04 7.75 7.62 3nfuB1 VAL 107 H 0.14 0.44 -0.13 -0.55 8.24 8.15 3nfuB1 VAL 107 HA 0.09 0.01 0.32 -0.75 4.13 3.80 3nfuB1 VAL 107 HB 0.07 0.10 0.05 -0.04 2.12 2.30 3nfuB1 VAL 107 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 3nfuB1 VAL 107 HG23 0.07 0.02 -0.03 -0.04 0.95 0.98 3nfuB1 ILE 108 H 0.07 0.60 -0.13 -0.55 8.25 8.23 3nfuB1 ILE 108 HA 0.06 0.04 0.35 -0.75 4.18 3.87 3nfuB1 ILE 108 HB 0.06 0.09 0.06 -0.04 1.89 2.06 3nfuB1 ILE 108 HG12 0.05 0.29 0.00 -0.04 1.49 1.79 3nfuB1 ILE 108 HG13 0.05 -0.03 -0.07 -0.04 1.21 1.12 3nfuB1 ILE 108 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.85 3nfuB1 ILE 108 HD13 0.04 0.02 -0.19 -0.04 0.88 0.70 3nfuB1 THR 109 H 0.09 0.48 -0.30 -0.55 8.28 8.00 3nfuB1 THR 109 HA 0.09 -0.14 0.37 -0.75 4.39 3.96 3nfuB1 THR 109 HB 0.17 0.21 0.27 -0.04 4.32 4.92 3nfuB1 THR 109 HG23 0.11 -0.08 -0.02 -0.04 1.22 1.19 3nfuB1 ALA 110 H 0.11 0.57 -0.14 -0.55 8.40 8.40 3nfuB1 ALA 110 HA 0.09 -0.10 0.32 -0.75 4.34 3.89 3nfuB1 ALA 110 HB3 0.07 0.04 -0.02 -0.04 1.41 1.45 3nfuB1 ILE 111 H 0.06 0.53 -0.14 -0.55 8.25 8.15 3nfuB1 ILE 111 HA 0.03 0.01 0.30 -0.75 4.18 3.76 3nfuB1 ILE 111 HB 0.04 0.10 0.09 -0.04 1.89 2.08 3nfuB1 ILE 111 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 3nfuB1 ILE 111 HG13 0.04 0.05 0.01 -0.04 1.21 1.27 3nfuB1 ILE 111 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 3nfuB1 ILE 111 HD13 0.02 0.00 -0.12 -0.04 0.88 0.75 3nfuB1 GLU 112 H 0.09 0.67 -0.15 -0.55 8.60 8.65 3nfuB1 GLU 112 HA 0.16 0.01 0.35 -0.75 4.29 4.05 3nfuB1 GLU 112 HB2 0.13 0.08 0.06 -0.04 2.09 2.33 3nfuB1 GLU 112 HB3 0.12 0.08 0.20 -0.04 1.99 2.35 3nfuB1 GLU 112 HG2 0.26 0.02 -0.22 -0.04 2.34 2.36 3nfuB1 GLU 112 HG3 0.40 0.03 -0.00 -0.04 2.34 2.72 3nfuB1 SER 113 H 0.10 0.70 0.01 -0.55 8.46 8.73 3nfuB1 SER 113 HA 0.09 -0.03 0.47 -0.75 4.49 4.28 3nfuB1 SER 113 HB2 0.05 -0.05 0.20 -0.04 3.95 4.11 3nfuB1 SER 113 HB3 0.07 0.03 0.29 -0.04 3.93 4.28 3nfuB1 ALA 114 H 0.06 0.48 -0.28 -0.55 8.40 8.12 3nfuB1 ALA 114 HA 0.04 -0.02 0.10 -0.75 4.34 3.70 3nfuB1 ALA 114 HB3 0.03 0.03 -0.17 -0.04 1.41 1.25 3nfuB1 LEU 115 H 0.05 0.60 -0.13 -0.55 8.37 8.33 3nfuB1 LEU 115 HA -0.02 0.02 0.47 -0.75 4.35 4.07 3nfuB1 LEU 115 HB2 -0.07 0.09 0.11 -0.04 1.64 1.73 3nfuB1 LEU 115 HB3 -0.17 -0.01 0.02 -0.04 1.64 1.44 3nfuB1 LEU 115 HG -0.02 0.09 0.01 -0.04 1.64 1.67 3nfuB1 LEU 115 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 3nfuB1 LEU 115 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 3nfuB1 PHE 116 H 0.20 0.63 -0.06 -0.55 8.34 8.56 3nfuB1 PHE 116 HA 0.12 0.07 0.54 -0.75 4.62 4.59 3nfuB1 PHE 116 HB2 0.00 0.17 0.17 -0.04 3.15 3.45 3nfuB1 PHE 116 HB3 -0.01 -0.04 -0.02 -0.04 3.06 2.96 3nfuB1 PHE 116 HD2 0.03 0.08 0.01 -0.04 7.28 7.37 3nfuB1 PHE 116 HE2 0.04 0.04 -0.04 -0.04 7.38 7.37 3nfuB1 PHE 116 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 3nfuB1 ASP 117 H 0.12 0.58 -0.14 -0.55 8.40 8.41 3nfuB1 ASP 117 HA 0.02 -0.11 0.53 -0.75 4.63 4.32 3nfuB1 ASP 117 HB2 0.03 0.26 0.28 -0.04 2.71 3.23 3nfuB1 ASP 117 HB3 0.04 0.13 0.31 -0.04 2.70 3.13 3nfuB1 LEU 118 H 0.06 0.45 -0.13 -0.55 8.37 8.20 3nfuB1 LEU 118 HA 0.06 0.04 0.41 -0.75 4.35 4.11 3nfuB1 LEU 118 HB2 0.03 0.12 0.14 -0.04 1.64 1.89 3nfuB1 LEU 118 HB3 0.05 -0.05 -0.09 -0.04 1.64 1.52 3nfuB1 LEU 118 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 3nfuB1 LEU 118 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 3nfuB1 LEU 118 HD23 0.03 0.00 -0.38 -0.04 0.89 0.50 3nfuB1 PHE 119 H 0.14 0.62 -0.10 -0.55 8.34 8.45 3nfuB1 PHE 119 HA -0.06 -0.02 0.42 -0.75 4.62 4.20 3nfuB1 PHE 119 HB2 -0.22 0.17 0.12 -0.04 3.15 3.18 3nfuB1 PHE 119 HB3 -0.14 0.00 0.15 -0.04 3.06 3.02 3nfuB1 PHE 119 HD2 -0.30 -0.05 -0.00 -0.04 7.28 6.89 3nfuB1 PHE 119 HE2 -0.64 0.01 0.00 -0.04 7.38 6.72 3nfuB1 PHE 119 HZ -0.30 0.03 0.03 -0.04 7.32 7.03 3nfuB1 GLY 120 H 0.09 0.74 -0.07 -0.55 8.43 8.65 3nfuB1 GLY 120 HA2 -0.11 0.06 0.48 -0.51 4.01 3.94 3nfuB1 GLY 120 HA3 -0.00 0.01 0.37 -0.51 4.01 3.89 3nfuB1 GLN 121 H 0.05 0.45 -0.18 -0.55 8.47 8.24 3nfuB1 GLN 121 HA 0.03 -0.00 0.38 -0.75 4.36 4.01 3nfuB1 GLN 121 HB2 0.06 0.04 0.20 -0.04 2.15 2.40 3nfuB1 GLN 121 HB3 0.04 -0.03 0.00 -0.04 2.02 1.99 3nfuB1 GLN 121 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 3nfuB1 GLN 121 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 3nfuB1 GLN 121 HE21 0.03 0.48 0.13 -0.04 6.97 7.57 3nfuB1 GLN 121 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.57 3nfuB1 ALA 122 H 0.12 0.59 -0.09 -0.55 8.40 8.48 3nfuB1 ALA 122 HA 0.11 -0.00 0.46 -0.75 4.34 4.16 3nfuB1 ALA 122 HB3 0.37 -0.00 0.15 -0.04 1.41 1.89 3nfuB1 LEU 123 H 0.00 0.36 -0.30 -0.55 8.37 7.88 3nfuB1 LEU 123 HA 0.07 0.10 0.55 -0.75 4.35 4.31 3nfuB1 LEU 123 HB2 -0.18 0.00 0.11 -0.04 1.64 1.53 3nfuB1 LEU 123 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 3nfuB1 LEU 123 HG -0.41 0.07 0.01 -0.04 1.64 1.27 3nfuB1 LEU 123 HD13 -0.99 -0.03 -0.09 -0.04 0.93 -0.22 3nfuB1 LEU 123 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3nfuB1 GLY 124 H 0.01 0.30 -0.29 -0.55 8.43 7.91 3nfuB1 GLY 124 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 3nfuB1 GLY 124 HA3 0.00 0.04 0.61 -0.51 4.01 4.15 3nfuB1 MET 125 H -0.03 0.53 0.07 -0.55 8.47 8.49 3nfuB1 MET 125 HA -0.01 0.26 0.80 -0.75 4.52 4.81 3nfuB1 MET 125 HB2 -0.10 -0.11 -0.01 -0.04 2.15 1.90 3nfuB1 MET 125 HB3 -0.05 0.07 -0.07 -0.04 2.03 1.94 3nfuB1 MET 125 HG2 -0.03 0.06 -0.13 -0.04 2.63 2.49 3nfuB1 MET 125 HG3 -0.05 0.13 -0.45 -0.04 2.56 2.15 3nfuB1 MET 125 HE3 -0.04 0.00 -0.08 -0.04 2.10 1.94 3nfuB1 PRO 126 HA 0.06 0.24 0.62 -0.51 4.44 4.85 3nfuB1 PRO 126 HB2 0.10 -0.26 -0.03 -0.04 2.28 2.05 3nfuB1 PRO 126 HB3 0.19 0.19 0.04 -0.04 2.02 2.40 3nfuB1 PRO 126 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 3nfuB1 PRO 126 HG3 0.04 0.16 -0.31 -0.04 2.03 1.88 3nfuB1 PRO 126 HD2 0.01 0.04 0.18 -0.04 3.68 3.86 3nfuB1 PRO 126 HD3 0.01 0.28 -0.01 -0.04 3.65 3.89 3nfuB1 VAL 127 H -0.14 0.53 0.09 -0.55 8.24 8.17 3nfuB1 VAL 127 HA -0.01 0.09 0.34 -0.75 4.13 3.79 3nfuB1 VAL 127 HB -0.64 0.03 0.01 -0.04 2.12 1.49 3nfuB1 VAL 127 HG13 -0.17 -0.00 -0.20 -0.04 0.97 0.56 3nfuB1 VAL 127 HG23 -0.08 -0.02 -0.27 -0.04 0.95 0.55 3nfuB1 ALA 128 H 0.55 0.14 -0.12 -0.55 8.40 8.42 3nfuB1 ALA 128 HA 0.02 0.11 0.29 -0.75 4.34 4.01 3nfuB1 ALA 128 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3nfuB1 ASP 129 H 0.04 0.19 -0.53 -0.55 8.40 7.55 3nfuB1 ASP 129 HA -0.02 -0.11 0.37 -0.75 4.63 4.12 3nfuB1 ASP 129 HB2 -0.00 0.21 0.02 -0.04 2.71 2.90 3nfuB1 ASP 129 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 3nfuB1 LEU 130 H -0.02 0.50 -0.42 -0.55 8.37 7.88 3nfuB1 LEU 130 HA -0.00 0.17 0.75 -0.75 4.35 4.51 3nfuB1 LEU 130 HB2 0.06 0.06 0.06 -0.04 1.64 1.78 3nfuB1 LEU 130 HB3 0.20 -0.12 0.07 -0.04 1.64 1.75 3nfuB1 LEU 130 HG -0.03 0.12 -0.18 -0.04 1.64 1.51 3nfuB1 LEU 130 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.76 3nfuB1 LEU 130 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 3nfuB1 LEU 131 H -0.08 0.39 -0.16 -0.55 8.37 7.98 3nfuB1 LEU 131 HA -0.17 -0.02 0.52 -0.75 4.35 3.94 3nfuB1 LEU 131 HB2 -0.14 0.19 0.06 -0.04 1.64 1.72 3nfuB1 LEU 131 HB3 -0.18 -0.08 -0.06 -0.04 1.64 1.27 3nfuB1 LEU 131 HG -0.26 0.20 -0.20 -0.04 1.64 1.34 3nfuB1 LEU 131 HD13 -0.16 0.00 -0.26 -0.04 0.93 0.47 3nfuB1 LEU 131 HD23 -0.60 -0.04 -0.18 -0.04 0.89 0.03 3nfuB1 GLY 132 H -0.12 -0.02 0.17 -0.55 8.43 7.91 3nfuB1 GLY 132 HA2 -0.14 -0.03 0.32 -0.51 4.01 3.66 3nfuB1 GLY 132 HA3 -0.16 0.11 0.37 -0.51 4.01 3.82 3nfuB1 GLN 133 H -0.39 0.13 0.17 -0.55 8.47 7.84 3nfuB1 GLN 133 HA -0.26 0.12 0.50 -0.75 4.36 3.96 3nfuB1 GLN 133 HB2 -1.48 0.03 0.07 -0.04 2.15 0.73 3nfuB1 GLN 133 HB3 -0.64 0.03 0.07 -0.04 2.02 1.44 3nfuB1 GLN 133 HG2 -0.24 0.01 0.01 -0.04 2.40 2.14 3nfuB1 GLN 133 HG3 -0.30 -0.10 0.04 -0.04 2.39 1.99 3nfuB1 GLN 133 HE21 -0.12 0.02 -0.00 -0.04 6.97 6.83 3nfuB1 GLN 133 HE22 -0.21 -0.05 0.03 -0.04 7.69 7.42 3nfuB1 TYR 134 H -0.23 0.02 -0.08 -0.55 8.29 7.46 3nfuB1 TYR 134 HA -0.05 0.16 0.71 -0.75 4.56 4.62 3nfuB1 TYR 134 HB2 -0.09 0.15 -0.03 -0.04 3.06 3.04 3nfuB1 TYR 134 HB3 -0.07 0.02 0.01 -0.04 2.98 2.90 3nfuB1 TYR 134 HD2 -0.08 0.10 -0.06 -0.04 7.15 7.08 3nfuB1 TYR 134 HE2 -0.07 -0.00 -0.02 -0.04 6.85 6.72 3nfuB1 GLY 135 H -0.05 0.13 -0.09 -0.55 8.43 7.88 3nfuB1 GLY 135 HA2 -0.04 0.15 0.26 -0.51 4.01 3.87 3nfuB1 GLY 135 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3nfuB1 ARG 136 H -0.02 0.02 0.07 -0.55 8.46 7.98 3nfuB1 ARG 136 HA -0.05 0.05 0.16 -0.75 4.34 3.74 3nfuB1 ARG 136 HB2 -0.02 -0.12 -0.07 -0.04 1.90 1.65 3nfuB1 ARG 136 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 3nfuB1 ARG 136 HG2 -0.04 -0.02 -0.34 -0.04 1.67 1.22 3nfuB1 ARG 136 HG3 -0.05 0.08 -0.00 -0.04 1.67 1.66 3nfuB1 ARG 136 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 3nfuB1 ARG 136 HD3 -0.04 -0.03 -0.13 -0.04 3.22 2.97 3nfuB1 GLN 137 H -0.07 0.88 0.44 -0.55 8.47 9.18 3nfuB1 GLN 137 HA -0.05 0.12 0.88 -0.75 4.36 4.55 3nfuB1 GLN 137 HB2 -0.09 0.16 -0.13 -0.04 2.15 2.05 3nfuB1 GLN 137 HB3 -0.08 -0.13 0.06 -0.04 2.02 1.82 3nfuB1 GLN 137 HG2 -0.04 0.34 -0.35 -0.04 2.40 2.31 3nfuB1 GLN 137 HG3 -0.07 -0.13 -0.51 -0.04 2.39 1.64 3nfuB1 GLN 137 HE21 -0.01 -0.11 -0.10 -0.04 6.97 6.71 3nfuB1 GLN 137 HE22 0.02 0.28 -0.64 -0.04 7.69 7.31 3nfuB1 ARG 138 H -0.06 0.29 0.23 -0.55 8.46 8.37 3nfuB1 ARG 138 HA -0.05 0.07 0.56 -0.75 4.34 4.18 3nfuB1 ARG 138 HB2 -0.04 -0.11 0.19 -0.04 1.90 1.91 3nfuB1 ARG 138 HB3 -0.05 0.16 -0.00 -0.04 1.80 1.87 3nfuB1 ARG 138 HG2 -0.08 0.04 0.01 -0.04 1.67 1.61 3nfuB1 ARG 138 HG3 -0.06 -0.12 -0.28 -0.04 1.67 1.17 3nfuB1 ARG 138 HD2 -0.05 -0.02 -0.18 -0.04 3.22 2.93 3nfuB1 ARG 138 HD3 -0.02 0.11 0.07 -0.04 3.22 3.34 3nfuB1 ASP 139 H -0.05 0.13 0.18 -0.55 8.40 8.12 3nfuB1 ASP 139 HA -0.07 0.23 0.84 -0.75 4.63 4.88 3nfuB1 ASP 139 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 3nfuB1 ASP 139 HB3 -0.06 -0.00 0.13 -0.04 2.70 2.73 3nfuB1 GLU 140 H -0.05 0.15 0.10 -0.55 8.60 8.26 3nfuB1 GLU 140 HA -0.06 0.20 0.86 -0.75 4.29 4.53 3nfuB1 GLU 140 HB2 -0.03 -0.04 0.00 -0.04 2.09 1.97 3nfuB1 GLU 140 HB3 -0.03 0.02 -0.12 -0.04 1.99 1.82 3nfuB1 GLU 140 HG2 -0.06 -0.02 -0.10 -0.04 2.34 2.12 3nfuB1 GLU 140 HG3 -0.06 0.06 -0.26 -0.04 2.34 2.05 3nfuB1 VAL 141 H -0.02 0.68 0.26 -0.55 8.24 8.61 3nfuB1 VAL 141 HA 0.01 0.19 0.85 -0.75 4.13 4.42 3nfuB1 VAL 141 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 3nfuB1 VAL 141 HG13 0.07 0.01 -0.18 -0.04 0.97 0.82 3nfuB1 VAL 141 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.67 3nfuB1 GLU 142 H 0.03 0.20 0.10 -0.55 8.60 8.38 3nfuB1 GLU 142 HA 0.03 0.25 0.71 -0.75 4.29 4.52 3nfuB1 GLU 142 HB2 0.03 -0.03 0.05 -0.04 2.09 2.09 3nfuB1 GLU 142 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 3nfuB1 GLU 142 HG2 0.01 0.06 -0.03 -0.04 2.34 2.35 3nfuB1 GLU 142 HG3 0.02 0.00 0.01 -0.04 2.34 2.32 3nfuB1 ALA 143 H 0.08 0.84 0.38 -0.55 8.40 9.16 3nfuB1 ALA 143 HA 0.04 0.14 0.83 -0.75 4.34 4.60 3nfuB1 ALA 143 HB3 0.16 -0.02 -0.11 -0.04 1.41 1.40 3nfuB1 LEU 144 H -0.11 0.53 0.02 -0.55 8.37 8.27 3nfuB1 LEU 144 HA -0.36 0.21 0.81 -0.75 4.35 4.26 3nfuB1 LEU 144 HB2 -0.29 -0.02 -0.33 -0.04 1.64 0.95 3nfuB1 LEU 144 HB3 -0.15 -0.00 -0.27 -0.04 1.64 1.17 3nfuB1 LEU 144 HG -0.16 0.17 -0.45 -0.04 1.64 1.16 3nfuB1 LEU 144 HD13 -0.30 -0.05 -0.40 -0.04 0.93 0.14 3nfuB1 LEU 144 HD23 -0.12 0.00 -0.37 -0.04 0.89 0.37 3nfuB1 GLY 145 H -0.98 0.64 0.32 -0.55 8.43 7.87 3nfuB1 GLY 145 HA2 -1.33 0.07 0.74 -0.51 4.01 2.97 3nfuB1 GLY 145 HA3 -0.82 0.05 0.36 -0.51 4.01 3.10 3nfuB1 TYR 146 H -0.09 0.24 0.10 -0.55 8.29 7.99 3nfuB1 TYR 146 HA -0.02 0.08 0.52 -0.75 4.56 4.38 3nfuB1 TYR 146 HB2 -0.02 0.00 0.12 -0.04 3.06 3.12 3nfuB1 TYR 146 HB3 0.25 -0.02 0.19 -0.04 2.98 3.36 3nfuB1 TYR 146 HD2 -0.13 0.05 -0.28 -0.04 7.15 6.75 3nfuB1 TYR 146 HE2 -0.12 -0.01 -0.15 -0.04 6.85 6.52 3nfuB1 LEU 147 H 0.25 0.71 0.45 -0.55 8.37 9.23 3nfuB1 LEU 147 HA 0.60 0.10 0.60 -0.75 4.35 4.89 3nfuB1 LEU 147 HB2 0.12 -0.04 0.15 -0.04 1.64 1.82 3nfuB1 LEU 147 HB3 0.21 0.00 0.05 -0.04 1.64 1.86 3nfuB1 LEU 147 HG 0.18 0.19 0.06 -0.04 1.64 2.03 3nfuB1 LEU 147 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 3nfuB1 LEU 147 HD23 0.18 -0.03 -0.28 -0.04 0.89 0.71 3nfuB1 PHE 148 H 0.58 0.30 0.22 -0.55 8.34 8.89 3nfuB1 PHE 148 HA -0.04 0.09 0.97 -0.75 4.62 4.89 3nfuB1 PHE 148 HB2 -0.52 -0.02 0.04 -0.04 3.15 2.61 3nfuB1 PHE 148 HB3 -0.38 0.17 0.02 -0.04 3.06 2.83 3nfuB1 PHE 148 HD2 -0.20 0.19 -0.18 -0.04 7.28 7.05 3nfuB1 PHE 148 HE2 -0.83 -0.05 -0.15 -0.04 7.38 6.31 3nfuB1 PHE 148 HZ -0.40 -0.07 -0.10 -0.04 7.32 6.71 3nfuB1 LEU 149 H 0.00 0.20 0.21 -0.55 8.37 8.23 3nfuB1 LEU 149 HA 0.00 0.15 0.76 -0.75 4.35 4.51 3nfuB1 LEU 149 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.63 3nfuB1 LEU 149 HB3 -0.06 0.08 0.13 -0.04 1.64 1.75 3nfuB1 LEU 149 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 3nfuB1 LEU 149 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 3nfuB1 LEU 149 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.72 3nfuB1 LEU 150 H -0.09 0.62 0.38 -0.55 8.37 8.73 3nfuB1 LEU 150 HA -0.28 0.26 0.99 -0.75 4.35 4.57 3nfuB1 LEU 150 HB2 -0.10 -0.11 0.15 -0.04 1.64 1.54 3nfuB1 LEU 150 HB3 -0.18 0.12 -0.06 -0.04 1.64 1.48 3nfuB1 LEU 150 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 3nfuB1 LEU 150 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 3nfuB1 LEU 150 HD23 -0.48 -0.01 -0.26 -0.04 0.89 0.10 3nfuB1 GLY 151 H -0.77 0.54 0.20 -0.55 8.43 7.86 3nfuB1 GLY 151 HA2 -0.56 0.01 0.56 -0.51 4.01 3.51 3nfuB1 GLY 151 HA3 -1.78 0.07 0.24 -0.51 4.01 2.04 3nfuB1 ASP 152 H -0.26 0.13 0.12 -0.55 8.40 7.84 3nfuB1 ASP 152 HA -0.08 0.11 0.60 -0.75 4.63 4.51 3nfuB1 ASP 152 HB2 -0.07 0.01 0.15 -0.04 2.71 2.75 3nfuB1 ASP 152 HB3 -0.04 0.02 0.18 -0.04 2.70 2.82 3nfuB1 PRO 153 HA 0.02 0.05 0.36 -0.51 4.44 4.36 3nfuB1 PRO 153 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 3nfuB1 PRO 153 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 3nfuB1 PRO 153 HG2 0.01 0.29 0.10 -0.04 2.03 2.39 3nfuB1 PRO 153 HG3 -0.08 0.00 0.02 -0.04 2.03 1.93 3nfuB1 PRO 153 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 3nfuB1 PRO 153 HD3 -0.05 0.28 0.24 -0.04 3.65 4.09 3nfuB1 ASP 154 H 0.01 0.04 -0.25 -0.55 8.40 7.66 3nfuB1 ASP 154 HA 0.01 0.19 0.49 -0.75 4.63 4.56 3nfuB1 ASP 154 HB2 0.01 -0.08 0.02 -0.04 2.71 2.62 3nfuB1 ASP 154 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3nfuB1 LYS 155 H 0.04 0.35 -0.40 -0.55 8.42 7.86 3nfuB1 LYS 155 HA 0.05 0.12 0.74 -0.75 4.32 4.47 3nfuB1 LYS 155 HB2 0.09 0.12 0.07 -0.04 1.87 2.11 3nfuB1 LYS 155 HB3 0.10 0.09 0.10 -0.04 1.79 2.04 3nfuB1 LYS 155 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 3nfuB1 LYS 155 HG3 0.02 -0.11 -0.04 -0.04 1.46 1.29 3nfuB1 LYS 155 HD2 -0.02 -0.10 0.07 -0.04 1.69 1.61 3nfuB1 LYS 155 HD3 0.02 0.08 0.05 -0.04 1.68 1.79 3nfuB1 LYS 155 HE2 0.00 0.04 0.03 -0.04 2.99 3.03 3nfuB1 LYS 155 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.90 3nfuB1 THR 156 H -0.02 0.40 -0.23 -0.55 8.28 7.87 3nfuB1 THR 156 HA -0.26 0.19 0.91 -0.75 4.39 4.47 3nfuB1 THR 156 HB -1.18 -0.09 0.17 -0.04 4.32 3.18 3nfuB1 THR 156 HG23 -0.25 0.02 -0.11 -0.04 1.22 0.83 3nfuB1 ASP 157 H -0.30 0.11 0.11 -0.55 8.40 7.77 3nfuB1 ASP 157 HA -0.04 0.25 0.77 -0.75 4.63 4.86 3nfuB1 ASP 157 HB2 0.02 -0.00 0.18 -0.04 2.71 2.87 3nfuB1 ASP 157 HB3 0.05 0.04 0.05 -0.04 2.70 2.79 3nfuB1 LEU 158 H -0.26 0.05 -0.13 -0.55 8.37 7.48 3nfuB1 LEU 158 HA -0.12 0.16 0.57 -0.75 4.35 4.21 3nfuB1 LEU 158 HB2 -0.34 0.00 0.07 -0.04 1.64 1.33 3nfuB1 LEU 158 HB3 -0.56 0.04 0.01 -0.04 1.64 1.09 3nfuB1 LEU 158 HG -0.63 -0.10 0.02 -0.04 1.64 0.89 3nfuB1 LEU 158 HD13 -0.35 0.01 -0.02 -0.04 0.93 0.53 3nfuB1 LEU 158 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3nfuB1 PRO 159 HA -0.06 0.21 0.47 -0.51 4.44 4.55 3nfuB1 PRO 159 HB2 -0.01 0.02 0.17 -0.04 2.28 2.42 3nfuB1 PRO 159 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 3nfuB1 PRO 159 HG2 0.12 -0.00 0.04 -0.04 2.03 2.14 3nfuB1 PRO 159 HG3 0.08 0.03 0.06 -0.04 2.03 2.16 3nfuB1 PRO 159 HD2 -0.01 0.01 0.14 -0.04 3.68 3.79 3nfuB1 PRO 159 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 3nfuB1 TYR 160 H -0.10 0.33 -0.31 -0.55 8.29 7.66 3nfuB1 TYR 160 HA -0.09 0.14 0.66 -0.75 4.56 4.52 3nfuB1 TYR 160 HB2 -0.09 -0.02 0.06 -0.04 3.06 2.97 3nfuB1 TYR 160 HB3 -0.04 0.10 0.03 -0.04 2.98 3.03 3nfuB1 TYR 160 HD2 -0.21 0.16 -0.02 -0.04 7.15 7.04 3nfuB1 TYR 160 HE2 -0.58 0.11 -0.35 -0.04 6.85 5.99 3nfuB1 PRO 161 HA -0.12 0.03 0.46 -0.51 4.44 4.30 3nfuB1 PRO 161 HB2 -0.47 0.04 -0.06 -0.04 2.28 1.75 3nfuB1 PRO 161 HB3 -0.09 0.00 0.07 -0.04 2.02 1.96 3nfuB1 PRO 161 HG2 0.27 -0.01 -0.06 -0.04 2.03 2.19 3nfuB1 PRO 161 HG3 0.14 -0.01 -0.07 -0.04 2.03 2.05 3nfuB1 PRO 161 HD2 0.20 0.18 0.28 -0.04 3.68 4.30 3nfuB1 PRO 161 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 3nfuB1 ARG 162 H -0.26 0.13 0.15 -0.55 8.46 7.93 3nfuB1 ARG 162 HA -0.12 0.00 0.89 -0.75 4.34 4.35 3nfuB1 ARG 162 HB2 -0.09 0.00 -0.04 -0.04 1.90 1.72 3nfuB1 ARG 162 HB3 -0.05 0.00 0.13 -0.04 1.80 1.83 3nfuB1 ARG 162 HG2 -0.05 0.00 -0.15 -0.04 1.67 1.42 3nfuB1 ARG 162 HG3 -0.03 0.00 -0.04 -0.04 1.67 1.55 3nfuB1 ARG 162 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 3nfuB1 ARG 162 HD3 0.03 0.00 -0.31 -0.04 3.22 2.90 3nfuB1 VAL 163 H -0.02 0.15 0.12 -0.55 8.24 7.94 3nfuB1 VAL 163 HA 0.00 0.16 0.52 -0.75 4.13 4.06 3nfuB1 VAL 163 HB 0.01 -0.05 0.13 -0.04 2.12 2.18 3nfuB1 VAL 163 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 3nfuB1 VAL 163 HG23 0.11 0.03 0.10 -0.04 0.95 1.15 3nfuB1 ALA 164 H -0.04 0.27 0.06 -0.55 8.40 8.15 3nfuB1 ALA 164 HA -0.02 0.01 0.37 -0.75 4.34 3.94 3nfuB1 ALA 164 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3nfuB1 ASP 165 H 0.00 0.10 0.04 -0.55 8.40 8.00 3nfuB1 ASP 165 HA 0.01 0.03 0.30 -0.75 4.63 4.22 3nfuB1 ASP 165 HB2 0.00 -0.04 -0.04 -0.04 2.71 2.60 3nfuB1 ASP 165 HB3 0.01 0.14 -0.03 -0.04 2.70 2.78 3nfuB1 PRO 166 HA 0.05 0.07 0.31 -0.51 4.44 4.36 3nfuB1 PRO 166 HB2 0.04 0.10 -0.17 -0.04 2.28 2.21 3nfuB1 PRO 166 HB3 0.05 0.11 -0.22 -0.04 2.02 1.93 3nfuB1 PRO 166 HG2 0.03 0.04 -0.04 -0.04 2.03 2.01 3nfuB1 PRO 166 HG3 0.03 0.02 -0.07 -0.04 2.03 1.97 3nfuB1 PRO 166 HD2 0.02 0.08 0.09 -0.04 3.68 3.83 3nfuB1 PRO 166 HD3 0.02 0.02 -0.01 -0.04 3.65 3.64 3nfuB1 VAL 167 H 0.05 0.12 0.20 -0.55 8.24 8.06 3nfuB1 VAL 167 HA 0.03 0.14 0.57 -0.75 4.13 4.11 3nfuB1 VAL 167 HB 0.04 -0.09 0.13 -0.04 2.12 2.17 3nfuB1 VAL 167 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 3nfuB1 VAL 167 HG23 0.04 0.03 0.08 -0.04 0.95 1.05 3nfuB1 ASP 168 H 0.05 0.04 -0.04 -0.55 8.40 7.90 3nfuB1 ASP 168 HA 0.04 0.26 0.54 -0.75 4.63 4.72 3nfuB1 ASP 168 HB2 0.04 -0.12 0.16 -0.04 2.71 2.75 3nfuB1 ASP 168 HB3 0.02 0.22 -0.13 -0.04 2.70 2.77 3nfuB1 ALA 169 H 0.07 0.25 0.13 -0.55 8.40 8.30 3nfuB1 ALA 169 HA 0.06 0.12 0.41 -0.75 4.34 4.18 3nfuB1 ALA 169 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 3nfuB1 TRP 170 H 0.24 0.15 -0.13 -0.55 7.97 7.68 3nfuB1 TRP 170 HA -0.05 0.06 0.38 -0.75 4.62 4.27 3nfuB1 TRP 170 HB2 -0.05 0.14 -0.03 -0.04 3.23 3.24 3nfuB1 TRP 170 HB3 -0.08 -0.01 -0.01 -0.04 3.23 3.09 3nfuB1 TRP 170 HD1 -0.06 0.00 -0.10 -0.04 7.22 7.02 3nfuB1 TRP 170 HE1 -0.16 0.44 0.11 -0.04 10.20 10.55 3nfuB1 TRP 170 HE3 -0.03 -0.08 -0.06 -0.04 7.59 7.38 3nfuB1 TRP 170 HZ2 -1.21 -0.03 -0.26 -0.04 7.44 5.90 3nfuB1 TRP 170 HZ3 -0.10 0.04 0.01 -0.04 7.13 7.04 3nfuB1 TRP 170 HH2 -1.06 -0.00 -0.07 -0.04 7.19 6.01 3nfuB1 ASP 171 H 0.07 0.08 -0.38 -0.55 8.40 7.62 3nfuB1 ASP 171 HA -0.21 0.18 0.47 -0.75 4.63 4.32 3nfuB1 ASP 171 HB2 0.05 -0.10 0.11 -0.04 2.71 2.74 3nfuB1 ASP 171 HB3 0.09 0.05 0.09 -0.04 2.70 2.89 3nfuB1 GLU 172 H -0.04 0.28 -0.59 -0.55 8.60 7.71 3nfuB1 GLU 172 HA 0.04 0.14 0.85 -0.75 4.29 4.57 3nfuB1 GLU 172 HB2 0.01 0.07 0.21 -0.04 2.09 2.34 3nfuB1 GLU 172 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3nfuB1 GLU 172 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 3nfuB1 GLU 172 HG3 0.03 0.08 -0.13 -0.04 2.34 2.28 3nfuB1 VAL 173 H -0.08 0.54 0.18 -0.55 8.24 8.33 3nfuB1 VAL 173 HA -0.05 0.03 0.15 -0.75 4.13 3.50 3nfuB1 VAL 173 HB 0.01 0.01 -0.02 -0.04 2.12 2.08 3nfuB1 VAL 173 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 3nfuB1 VAL 173 HG23 0.04 0.08 0.01 -0.04 0.95 1.04 3nfuB1 ARG 174 H -0.72 0.34 -0.24 -0.55 8.46 7.29 3nfuB1 ARG 174 HA -0.36 0.04 0.32 -0.75 4.34 3.58 3nfuB1 ARG 174 HB2 -0.82 -0.06 0.11 -0.04 1.90 1.09 3nfuB1 ARG 174 HB3 -2.42 -0.03 0.10 -0.04 1.80 -0.60 3nfuB1 ARG 174 HG2 -1.33 0.23 0.03 -0.04 1.67 0.57 3nfuB1 ARG 174 HG3 -2.13 0.02 -0.33 -0.04 1.67 -0.81 3nfuB1 ARG 174 HD2 -0.72 0.02 -0.07 -0.04 3.22 2.41 3nfuB1 ARG 174 HD3 -0.85 -0.02 0.02 -0.04 3.22 2.32 3nfuB1 TYR 175 H -0.21 0.38 -0.55 -0.55 8.29 7.36 3nfuB1 TYR 175 HA -0.06 0.18 0.86 -0.75 4.56 4.79 3nfuB1 TYR 175 HB2 -0.07 0.01 -0.07 -0.04 3.06 2.89 3nfuB1 TYR 175 HB3 -0.04 0.03 0.09 -0.04 2.98 3.01 3nfuB1 TYR 175 HD2 -0.06 0.12 -0.19 -0.04 7.15 6.98 3nfuB1 TYR 175 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 3nfuB1 ARG 176 H -0.04 0.43 -0.12 -0.55 8.46 8.18 3nfuB1 ARG 176 HA -0.00 0.10 0.88 -0.75 4.34 4.56 3nfuB1 ARG 176 HB2 -0.01 0.04 0.01 -0.04 1.90 1.89 3nfuB1 ARG 176 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 3nfuB1 ARG 176 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 3nfuB1 ARG 176 HG3 0.03 0.05 -0.29 -0.04 1.67 1.42 3nfuB1 ARG 176 HD2 0.01 0.04 -0.19 -0.04 3.22 3.03 3nfuB1 ARG 176 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 3nfuB1 GLU 177 H -0.04 0.02 0.11 -0.55 8.60 8.15 3nfuB1 GLU 177 HA -0.12 0.22 0.14 -0.75 4.29 3.78 3nfuB1 GLU 177 HB2 -0.06 -0.04 0.10 -0.04 2.09 2.04 3nfuB1 GLU 177 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 3nfuB1 GLU 177 HG2 -0.07 -0.12 -0.16 -0.04 2.34 1.94 3nfuB1 GLU 177 HG3 -0.13 0.12 0.01 -0.04 2.34 2.29 3nfuB1 ALA 178 H -0.10 0.65 0.22 -0.55 8.40 8.62 3nfuB1 ALA 178 HA -0.01 -0.03 0.61 -0.75 4.34 4.16 3nfuB1 ALA 178 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3nfuB1 MET 179 H -0.02 0.02 0.13 -0.55 8.47 8.06 3nfuB1 MET 179 HA -0.04 0.18 0.85 -0.75 4.52 4.76 3nfuB1 MET 179 HB2 -0.05 -0.01 -0.04 -0.04 2.15 2.02 3nfuB1 MET 179 HB3 -0.04 0.01 0.08 -0.04 2.03 2.04 3nfuB1 MET 179 HG2 -0.12 0.11 -0.40 -0.04 2.63 2.18 3nfuB1 MET 179 HG3 -0.11 0.00 -0.07 -0.04 2.56 2.34 3nfuB1 MET 179 HE3 -0.05 -0.00 -0.02 -0.04 2.10 1.99 3nfuB1 THR 180 H -0.00 0.00 0.17 -0.55 8.28 7.90 3nfuB1 THR 180 HA -0.00 0.31 0.88 -0.75 4.39 4.83 3nfuB1 THR 180 HB -0.00 0.07 0.14 -0.04 4.32 4.49 3nfuB1 THR 180 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 3nfuB1 PRO 181 HA 0.01 0.08 0.54 -0.51 4.44 4.56 3nfuB1 PRO 181 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 3nfuB1 PRO 181 HB3 0.01 0.17 -0.08 -0.04 2.02 2.08 3nfuB1 PRO 181 HG2 0.01 0.09 0.03 -0.04 2.03 2.11 3nfuB1 PRO 181 HG3 0.01 0.06 -0.13 -0.04 2.03 1.93 3nfuB1 PRO 181 HD2 0.00 0.13 0.23 -0.04 3.68 3.99 3nfuB1 PRO 181 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 3nfuB1 GLU 182 H 0.01 0.14 -0.13 -0.55 8.60 8.07 3nfuB1 GLU 182 HA 0.01 0.15 0.43 -0.75 4.29 4.12 3nfuB1 GLU 182 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 3nfuB1 GLU 182 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 3nfuB1 GLU 182 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 3nfuB1 GLU 182 HG3 0.00 0.06 0.00 -0.04 2.34 2.37 3nfuB1 ALA 183 H 0.01 0.03 -0.20 -0.55 8.40 7.69 3nfuB1 ALA 183 HA 0.03 0.12 0.50 -0.75 4.34 4.23 3nfuB1 ALA 183 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3nfuB1 VAL 184 H 0.03 0.39 -0.20 -0.55 8.24 7.90 3nfuB1 VAL 184 HA 0.07 0.08 0.45 -0.75 4.13 3.98 3nfuB1 VAL 184 HB 0.02 0.08 0.10 -0.04 2.12 2.28 3nfuB1 VAL 184 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 3nfuB1 VAL 184 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 3nfuB1 ALA 185 H 0.02 0.43 -0.22 -0.55 8.40 8.09 3nfuB1 ALA 185 HA 0.00 0.05 0.42 -0.75 4.34 4.05 3nfuB1 ALA 185 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 3nfuB1 ASN 186 H 0.04 0.50 -0.13 -0.55 8.53 8.40 3nfuB1 ASN 186 HA 0.08 0.03 0.57 -0.75 4.76 4.68 3nfuB1 ASN 186 HB2 0.05 0.05 0.17 -0.04 2.88 3.11 3nfuB1 ASN 186 HB3 0.07 -0.05 0.02 -0.04 2.79 2.79 3nfuB1 ASN 186 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 3nfuB1 ASN 186 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.61 3nfuB1 LEU 187 H 0.11 0.61 -0.15 -0.55 8.37 8.39 3nfuB1 LEU 187 HA 0.30 -0.01 0.49 -0.75 4.35 4.37 3nfuB1 LEU 187 HB2 0.16 0.19 0.21 -0.04 1.64 2.16 3nfuB1 LEU 187 HB3 0.33 -0.07 -0.03 -0.04 1.64 1.82 3nfuB1 LEU 187 HG 0.14 0.11 0.04 -0.04 1.64 1.89 3nfuB1 LEU 187 HD13 0.31 -0.04 0.04 -0.04 0.93 1.21 3nfuB1 LEU 187 HD23 0.19 0.01 -0.09 -0.04 0.89 0.95 3nfuB1 ALA 188 H 0.05 0.51 -0.19 -0.55 8.40 8.23 3nfuB1 ALA 188 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 3nfuB1 ALA 188 HB3 -0.49 0.05 0.06 -0.04 1.41 0.98 3nfuB1 ARG 189 H 0.19 0.64 -0.02 -0.55 8.46 8.71 3nfuB1 ARG 189 HA 0.57 0.08 0.48 -0.75 4.34 4.72 3nfuB1 ARG 189 HB2 0.14 0.04 0.16 -0.04 1.90 2.20 3nfuB1 ARG 189 HB3 0.16 -0.05 0.01 -0.04 1.80 1.88 3nfuB1 ARG 189 HG2 -0.04 0.02 0.05 -0.04 1.67 1.67 3nfuB1 ARG 189 HG3 0.08 0.11 0.06 -0.04 1.67 1.89 3nfuB1 ARG 189 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.12 3nfuB1 ARG 189 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 3nfuB1 ALA 190 H 0.22 0.53 -0.26 -0.55 8.40 8.35 3nfuB1 ALA 190 HA 0.18 0.01 0.46 -0.75 4.34 4.23 3nfuB1 ALA 190 HB3 0.35 0.00 -0.04 -0.04 1.41 1.67 3nfuB1 ALA 191 H 0.14 0.52 -0.14 -0.55 8.40 8.37 3nfuB1 ALA 191 HA -0.60 0.00 0.45 -0.75 4.34 3.44 3nfuB1 ALA 191 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 3nfuB1 TYR 192 H 0.30 0.68 -0.16 -0.55 8.29 8.56 3nfuB1 TYR 192 HA 0.00 -0.18 0.50 -0.75 4.56 4.13 3nfuB1 TYR 192 HB2 0.03 0.07 0.09 -0.04 3.06 3.21 3nfuB1 TYR 192 HB3 0.31 0.13 0.17 -0.04 2.98 3.55 3nfuB1 TYR 192 HD2 0.10 0.09 -0.12 -0.04 7.15 7.18 3nfuB1 TYR 192 HE2 0.08 0.04 -0.11 -0.04 6.85 6.81 3nfuB1 ASP 193 H 0.15 0.46 -0.17 -0.55 8.40 8.29 3nfuB1 ASP 193 HA -0.16 0.06 0.35 -0.75 4.63 4.12 3nfuB1 ASP 193 HB2 0.07 0.02 0.21 -0.04 2.71 2.97 3nfuB1 ASP 193 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 3nfuB1 ARG 194 H -0.22 0.31 -0.27 -0.55 8.46 7.73 3nfuB1 ARG 194 HA -0.31 0.15 0.88 -0.75 4.34 4.31 3nfuB1 ARG 194 HB2 -0.30 -0.11 0.09 -0.04 1.90 1.53 3nfuB1 ARG 194 HB3 -0.99 0.03 0.13 -0.04 1.80 0.93 3nfuB1 ARG 194 HG2 -0.93 0.05 -0.11 -0.04 1.67 0.63 3nfuB1 ARG 194 HG3 -0.36 -0.01 0.06 -0.04 1.67 1.32 3nfuB1 ARG 194 HD2 -0.96 0.01 -0.03 -0.04 3.22 2.19 3nfuB1 ARG 194 HD3 -0.38 0.00 -0.03 -0.04 3.22 2.76 3nfuB1 TYR 195 H -0.38 0.59 0.13 -0.55 8.29 8.08 3nfuB1 TYR 195 HA -0.37 0.32 0.69 -0.75 4.56 4.46 3nfuB1 TYR 195 HB2 -1.31 0.01 0.02 -0.04 3.06 1.74 3nfuB1 TYR 195 HB3 -1.02 -0.10 -0.03 -0.04 2.98 1.79 3nfuB1 TYR 195 HD2 -0.40 0.14 0.10 -0.04 7.15 6.95 3nfuB1 TYR 195 HE2 -0.78 -0.00 -0.00 -0.04 6.85 6.03 3nfuB1 GLY 196 H -0.44 0.49 0.16 -0.55 8.43 8.09 3nfuB1 GLY 196 HA2 -0.68 0.19 0.30 -0.51 4.01 3.32 3nfuB1 GLY 196 HA3 -0.29 -0.09 0.43 -0.51 4.01 3.55 3nfuB1 PHE 197 H -0.35 0.02 -0.18 -0.55 8.34 7.27 3nfuB1 PHE 197 HA -0.17 0.03 0.36 -0.75 4.62 4.09 3nfuB1 PHE 197 HB2 -0.56 -0.02 -0.02 -0.04 3.15 2.50 3nfuB1 PHE 197 HB3 -0.83 0.14 -0.02 -0.04 3.06 2.30 3nfuB1 PHE 197 HD2 -0.18 0.13 -0.10 -0.04 7.28 7.09 3nfuB1 PHE 197 HE2 -0.34 -0.02 -0.22 -0.04 7.38 6.76 3nfuB1 PHE 197 HZ -0.47 -0.09 -0.12 -0.04 7.32 6.60 3nfuB1 LYS 198 H 0.00 0.15 0.23 -0.55 8.42 8.25 3nfuB1 LYS 198 HA -0.01 0.19 0.81 -0.75 4.32 4.55 3nfuB1 LYS 198 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 3nfuB1 LYS 198 HB3 0.01 -0.01 0.03 -0.04 1.79 1.79 3nfuB1 LYS 198 HG2 0.06 -0.00 0.01 -0.04 1.46 1.48 3nfuB1 LYS 198 HG3 0.05 0.11 -0.03 -0.04 1.46 1.55 3nfuB1 LYS 198 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 3nfuB1 LYS 198 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3nfuB1 LYS 198 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 3nfuB1 LYS 198 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 3nfuB1 ASP 199 H -0.23 0.10 0.15 -0.55 8.40 7.87 3nfuB1 ASP 199 HA -0.10 0.21 1.05 -0.75 4.63 5.04 3nfuB1 ASP 199 HB2 -0.13 -0.07 -0.02 -0.04 2.71 2.46 3nfuB1 ASP 199 HB3 -0.06 0.11 0.06 -0.04 2.70 2.78 3nfuB1 PHE 200 H 0.03 0.83 0.37 -0.55 8.34 9.02 3nfuB1 PHE 200 HA -0.23 -0.03 0.95 -0.75 4.62 4.55 3nfuB1 PHE 200 HB2 -0.08 0.02 -0.03 -0.04 3.15 3.02 3nfuB1 PHE 200 HB3 -0.10 0.04 0.08 -0.04 3.06 3.05 3nfuB1 PHE 200 HD2 -0.17 0.06 -0.07 -0.04 7.28 7.06 3nfuB1 PHE 200 HE2 -0.51 0.01 -0.11 -0.04 7.38 6.73 3nfuB1 PHE 200 HZ -0.51 0.05 -0.08 -0.04 7.32 6.73 3nfuB1 LYS 201 H 0.04 0.60 0.30 -0.55 8.42 8.80 3nfuB1 LYS 201 HA -0.09 0.14 0.78 -0.75 4.32 4.39 3nfuB1 LYS 201 HB2 -0.18 0.04 -0.25 -0.04 1.87 1.44 3nfuB1 LYS 201 HB3 -0.24 -0.06 -0.08 -0.04 1.79 1.37 3nfuB1 LYS 201 HG2 -0.14 0.03 -0.35 -0.04 1.46 0.96 3nfuB1 LYS 201 HG3 -0.17 -0.02 -0.21 -0.04 1.46 1.02 3nfuB1 LYS 201 HD2 -0.29 0.03 -0.19 -0.04 1.69 1.19 3nfuB1 LYS 201 HD3 -0.97 -0.04 -0.19 -0.04 1.68 0.44 3nfuB1 LYS 201 HE2 -0.12 0.02 -0.22 -0.04 2.99 2.63 3nfuB1 LYS 201 HE3 -0.09 -0.02 -0.20 -0.04 2.99 2.64 3nfuB1 LEU 202 H -0.05 0.52 0.26 -0.55 8.37 8.55 3nfuB1 LEU 202 HA 0.01 0.28 1.01 -0.75 4.35 4.90 3nfuB1 LEU 202 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 3nfuB1 LEU 202 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.68 3nfuB1 LEU 202 HG -0.02 0.03 -0.49 -0.04 1.64 1.11 3nfuB1 LEU 202 HD13 0.01 0.03 -0.20 -0.04 0.93 0.74 3nfuB1 LEU 202 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3nfuB1 LYS 203 H -0.24 0.78 0.29 -0.55 8.42 8.69 3nfuB1 LYS 203 HA -0.13 0.01 0.82 -0.75 4.32 4.27 3nfuB1 LYS 203 HB2 -1.16 -0.02 0.15 -0.04 1.87 0.81 3nfuB1 LYS 203 HB3 -0.73 -0.05 0.35 -0.04 1.79 1.32 3nfuB1 LYS 203 HG2 -0.23 0.04 0.10 -0.04 1.46 1.33 3nfuB1 LYS 203 HG3 -0.12 0.14 -0.10 -0.04 1.46 1.33 3nfuB1 LYS 203 HD2 0.04 -0.13 0.08 -0.04 1.69 1.64 3nfuB1 LYS 203 HD3 -0.06 0.12 0.20 -0.04 1.68 1.89 3nfuB1 LYS 203 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3nfuB1 LYS 203 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3nfuB1 GLY 204 H -0.09 0.47 0.13 -0.55 8.43 8.39 3nfuB1 GLY 204 HA2 0.01 0.12 0.66 -0.51 4.01 4.29 3nfuB1 GLY 204 HA3 -0.04 -0.05 0.18 -0.51 4.01 3.59 3nfuB1 GLY 205 H 0.06 0.12 0.14 -0.55 8.43 8.19 3nfuB1 GLY 205 HA2 0.04 0.07 0.34 -0.51 4.01 3.96 3nfuB1 GLY 205 HA3 -0.00 0.17 0.45 -0.51 4.01 4.11 3nfuB1 VAL 206 H 0.11 -0.08 -0.14 -0.55 8.24 7.58 3nfuB1 VAL 206 HA 0.10 0.14 0.78 -0.75 4.13 4.40 3nfuB1 VAL 206 HB 0.04 -0.09 -0.04 -0.04 2.12 1.98 3nfuB1 VAL 206 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 3nfuB1 VAL 206 HG23 0.03 0.08 -0.48 -0.04 0.95 0.54 3nfuB1 LEU 207 H 0.10 -0.00 0.03 -0.55 8.37 7.95 3nfuB1 LEU 207 HA 0.07 0.28 0.66 -0.75 4.35 4.60 3nfuB1 LEU 207 HB2 0.07 -0.03 -0.06 -0.04 1.64 1.58 3nfuB1 LEU 207 HB3 0.04 -0.06 0.12 -0.04 1.64 1.69 3nfuB1 LEU 207 HG 0.03 -0.07 -0.10 -0.04 1.64 1.45 3nfuB1 LEU 207 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 3nfuB1 LEU 207 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 3nfuB1 ARG 208 H 0.04 0.18 0.09 -0.55 8.46 8.22 3nfuB1 ARG 208 HA 0.02 0.00 0.49 -0.75 4.34 4.09 3nfuB1 ARG 208 HB2 -0.00 0.00 0.15 -0.04 1.90 2.01 3nfuB1 ARG 208 HB3 -0.05 0.00 0.02 -0.04 1.80 1.73 3nfuB1 ARG 208 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 3nfuB1 ARG 208 HG3 0.01 0.00 0.08 -0.04 1.67 1.71 3nfuB1 ARG 208 HD2 -0.04 -0.00 0.04 -0.04 3.22 3.18 3nfuB1 ARG 208 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 3nfuB1 GLY 209 H -0.21 0.25 0.17 -0.55 8.43 8.10 3nfuB1 GLY 209 HA2 -0.12 0.07 0.36 -0.51 4.01 3.81 3nfuB1 GLY 209 HA3 -0.80 0.15 0.34 -0.51 4.01 3.19 3nfuB1 GLU 210 H -0.17 0.10 -0.14 -0.55 8.60 7.85 3nfuB1 GLU 210 HA -0.10 0.18 0.41 -0.75 4.29 4.03 3nfuB1 GLU 210 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 3nfuB1 GLU 210 HB3 -0.05 0.09 0.02 -0.04 1.99 2.00 3nfuB1 GLU 210 HG2 -0.08 0.10 0.01 -0.04 2.34 2.34 3nfuB1 GLU 210 HG3 -0.13 0.05 0.02 -0.04 2.34 2.24 3nfuB1 GLU 211 H -0.02 0.12 -0.32 -0.55 8.60 7.83 3nfuB1 GLU 211 HA 0.00 0.11 0.45 -0.75 4.29 4.09 3nfuB1 GLU 211 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 3nfuB1 GLU 211 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 3nfuB1 GLU 211 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 3nfuB1 GLU 211 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.23 3nfuB1 GLU 212 H 0.06 0.39 -0.16 -0.55 8.60 8.34 3nfuB1 GLU 212 HA 0.07 0.06 0.50 -0.75 4.29 4.17 3nfuB1 GLU 212 HB2 0.27 0.11 0.06 -0.04 2.09 2.49 3nfuB1 GLU 212 HB3 0.17 0.00 -0.04 -0.04 1.99 2.09 3nfuB1 GLU 212 HG2 0.09 0.09 -0.02 -0.04 2.34 2.45 3nfuB1 GLU 212 HG3 0.11 -0.01 -0.10 -0.04 2.34 2.30 3nfuB1 ALA 213 H 0.05 0.55 -0.12 -0.55 8.40 8.34 3nfuB1 ALA 213 HA 0.07 0.02 0.49 -0.75 4.34 4.17 3nfuB1 ALA 213 HB3 0.00 0.05 0.08 -0.04 1.41 1.49 3nfuB1 ASP 214 H 0.02 0.37 -0.30 -0.55 8.40 7.94 3nfuB1 ASP 214 HA 0.02 0.05 0.55 -0.75 4.63 4.49 3nfuB1 ASP 214 HB2 0.01 0.13 0.21 -0.04 2.71 3.01 3nfuB1 ASP 214 HB3 0.01 -0.08 0.05 -0.04 2.70 2.64 3nfuB1 CYS 215 H 0.03 0.34 -0.27 -0.55 8.50 8.05 3nfuB1 CYS 215 HA 0.02 -0.03 0.58 -0.75 4.58 4.39 3nfuB1 CYS 215 HB2 0.03 0.21 0.09 -0.04 2.97 3.26 3nfuB1 CYS 215 HB3 0.02 -0.03 -0.05 -0.04 2.97 2.87 3nfuB1 ILE 216 H 0.04 0.38 -0.15 -0.55 8.25 7.97 3nfuB1 ILE 216 HA 0.03 0.03 0.41 -0.75 4.18 3.91 3nfuB1 ILE 216 HB 0.04 0.16 0.09 -0.04 1.89 2.14 3nfuB1 ILE 216 HG12 0.05 0.11 0.04 -0.04 1.49 1.65 3nfuB1 ILE 216 HG13 0.04 -0.00 -0.08 -0.04 1.21 1.13 3nfuB1 ILE 216 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 3nfuB1 ILE 216 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 3nfuB1 ARG 217 H 0.04 0.43 -0.23 -0.55 8.46 8.15 3nfuB1 ARG 217 HA 0.08 0.00 0.38 -0.75 4.34 4.04 3nfuB1 ARG 217 HB2 0.03 0.00 0.19 -0.04 1.90 2.08 3nfuB1 ARG 217 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 3nfuB1 ARG 217 HG2 0.03 0.01 0.02 -0.04 1.67 1.68 3nfuB1 ARG 217 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 3nfuB1 ARG 217 HD2 0.02 0.00 -0.00 -0.04 3.22 3.19 3nfuB1 ARG 217 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3nfuB1 ALA 218 H 0.03 0.51 -0.11 -0.55 8.40 8.28 3nfuB1 ALA 218 HA 0.01 0.03 0.39 -0.75 4.34 4.02 3nfuB1 ALA 218 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 3nfuB1 LEU 219 H 0.03 0.65 -0.16 -0.55 8.37 8.34 3nfuB1 LEU 219 HA 0.01 -0.03 0.47 -0.75 4.35 4.04 3nfuB1 LEU 219 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 3nfuB1 LEU 219 HB3 0.02 0.03 -0.12 -0.04 1.64 1.53 3nfuB1 LEU 219 HG -0.02 -0.01 -0.13 -0.04 1.64 1.44 3nfuB1 LEU 219 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.68 3nfuB1 LEU 219 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 3nfuB1 HIS 220 H 0.14 0.66 -0.11 -0.55 8.41 8.56 3nfuB1 HIS 220 HA 0.06 0.16 0.32 -0.75 4.63 4.42 3nfuB1 HIS 220 HB2 0.04 0.01 0.07 -0.04 3.26 3.34 3nfuB1 HIS 220 HB3 0.02 0.01 0.13 -0.04 3.20 3.32 3nfuB1 HIS 220 HD2 0.05 0.11 0.07 -0.04 6.97 7.15 3nfuB1 HIS 220 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 3nfuB1 GLU 221 H 0.03 0.44 -0.17 -0.55 8.60 8.35 3nfuB1 GLU 221 HA -0.18 0.08 0.48 -0.75 4.29 3.91 3nfuB1 GLU 221 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.03 3nfuB1 GLU 221 HB3 0.00 0.05 0.08 -0.04 1.99 2.09 3nfuB1 GLU 221 HG2 -0.02 -0.11 -0.03 -0.04 2.34 2.15 3nfuB1 GLU 221 HG3 -0.05 0.14 -0.08 -0.04 2.34 2.31 3nfuB1 ALA 222 H -0.07 0.35 -0.32 -0.55 8.40 7.81 3nfuB1 ALA 222 HA -0.27 0.02 0.63 -0.75 4.34 3.97 3nfuB1 ALA 222 HB3 -0.16 -0.02 0.10 -0.04 1.41 1.29 3nfuB1 PHE 223 H 0.02 0.61 -0.15 -0.55 8.34 8.26 3nfuB1 PHE 223 HA -0.08 0.15 0.82 -0.75 4.62 4.76 3nfuB1 PHE 223 HB2 0.04 0.03 0.11 -0.04 3.15 3.29 3nfuB1 PHE 223 HB3 0.07 -0.09 0.08 -0.04 3.06 3.07 3nfuB1 PHE 223 HD2 -0.19 -0.00 -0.07 -0.04 7.28 6.98 3nfuB1 PHE 223 HE2 -0.53 -0.08 -0.18 -0.04 7.38 6.55 3nfuB1 PHE 223 HZ 0.04 -0.07 -0.04 -0.04 7.32 7.21 3nfuB1 PRO 224 HA -0.49 0.21 0.43 -0.51 4.44 4.09 3nfuB1 PRO 224 HB2 -0.07 -0.05 -0.00 -0.04 2.28 2.11 3nfuB1 PRO 224 HB3 -0.23 0.00 0.09 -0.04 2.02 1.85 3nfuB1 PRO 224 HG2 -0.12 -0.04 0.03 -0.04 2.03 1.87 3nfuB1 PRO 224 HG3 -0.22 0.15 0.02 -0.04 2.03 1.93 3nfuB1 PRO 224 HD2 -0.09 -0.01 0.11 -0.04 3.68 3.65 3nfuB1 PRO 224 HD3 -0.20 0.28 -0.38 -0.04 3.65 3.32 3nfuB1 GLU 225 H 0.07 0.03 -0.26 -0.55 8.60 7.90 3nfuB1 GLU 225 HA 0.08 0.00 0.70 -0.75 4.29 4.32 3nfuB1 GLU 225 HB2 0.07 0.00 0.01 -0.04 2.09 2.13 3nfuB1 GLU 225 HB3 0.06 0.00 0.09 -0.04 1.99 2.10 3nfuB1 GLU 225 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 3nfuB1 GLU 225 HG3 0.03 0.00 -0.15 -0.04 2.34 2.17 3nfuB1 ALA 226 H 0.17 0.23 -0.25 -0.55 8.40 8.00 3nfuB1 ALA 226 HA 0.09 0.21 0.56 -0.75 4.34 4.44 3nfuB1 ALA 226 HB3 0.24 -0.01 0.04 -0.04 1.41 1.64 3nfuB1 ARG 227 H 0.04 0.10 0.23 -0.55 8.46 8.28 3nfuB1 ARG 227 HA 0.06 0.00 0.81 -0.75 4.34 4.45 3nfuB1 ARG 227 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 3nfuB1 ARG 227 HB3 0.06 0.00 0.05 -0.04 1.80 1.86 3nfuB1 ARG 227 HG2 0.06 0.08 0.04 -0.04 1.67 1.82 3nfuB1 ARG 227 HG3 0.05 0.07 0.00 -0.04 1.67 1.75 3nfuB1 ARG 227 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 3nfuB1 ARG 227 HD3 0.05 0.05 -0.01 -0.04 3.22 3.28 3nfuB1 LEU 228 H 0.01 0.29 0.21 -0.55 8.37 8.33 3nfuB1 LEU 228 HA -0.00 0.38 1.03 -0.75 4.35 5.00 3nfuB1 LEU 228 HB2 0.01 0.15 0.06 -0.04 1.64 1.81 3nfuB1 LEU 228 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 3nfuB1 LEU 228 HG 0.12 0.13 -0.33 -0.04 1.64 1.52 3nfuB1 LEU 228 HD13 0.12 0.02 -0.11 -0.04 0.93 0.91 3nfuB1 LEU 228 HD23 0.16 0.01 -0.21 -0.04 0.89 0.82 3nfuB1 ALA 229 H -0.14 0.34 0.36 -0.55 8.40 8.41 3nfuB1 ALA 229 HA -0.39 0.37 0.83 -0.75 4.34 4.40 3nfuB1 ALA 229 HB3 -0.78 -0.03 -0.04 -0.04 1.41 0.53 3nfuB1 LEU 230 H -0.15 0.33 0.31 -0.55 8.37 8.31 3nfuB1 LEU 230 HA -0.07 0.21 0.87 -0.75 4.35 4.60 3nfuB1 LEU 230 HB2 0.00 0.06 -0.06 -0.04 1.64 1.61 3nfuB1 LEU 230 HB3 -0.00 0.01 0.10 -0.04 1.64 1.71 3nfuB1 LEU 230 HG -0.05 -0.07 -0.19 -0.04 1.64 1.30 3nfuB1 LEU 230 HD13 0.03 0.03 -0.07 -0.04 0.93 0.87 3nfuB1 LEU 230 HD23 0.27 0.00 -0.15 -0.04 0.89 0.96 3nfuB1 ASP 231 H -0.09 0.53 0.23 -0.55 8.40 8.53 3nfuB1 ASP 231 HA -0.14 0.50 1.07 -0.75 4.63 5.31 3nfuB1 ASP 231 HB2 -0.04 0.01 -0.14 -0.04 2.71 2.50 3nfuB1 ASP 231 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 3nfuB1 PRO 232 HA -0.30 -0.03 0.38 -0.51 4.44 3.98 3nfuB1 PRO 232 HB2 -1.31 -0.04 0.12 -0.04 2.28 1.00 3nfuB1 PRO 232 HB3 -1.43 -0.08 0.11 -0.04 2.02 0.58 3nfuB1 PRO 232 HG2 -0.78 0.28 0.05 -0.04 2.03 1.53 3nfuB1 PRO 232 HG3 -1.76 0.04 0.04 -0.04 2.03 0.31 3nfuB1 PRO 232 HD2 -0.35 0.55 0.09 -0.04 3.68 3.93 3nfuB1 PRO 232 HD3 -0.43 0.02 -0.23 -0.04 3.65 2.97 3nfuB1 ASN 233 H -0.16 0.09 -0.48 -0.55 8.53 7.44 3nfuB1 ASN 233 HA -0.06 -0.04 0.24 -0.75 4.76 4.15 3nfuB1 ASN 233 HB2 0.01 0.04 -0.10 -0.04 2.88 2.79 3nfuB1 ASN 233 HB3 0.03 0.07 0.20 -0.04 2.79 3.05 3nfuB1 ASN 233 HD21 0.14 0.03 0.02 -0.04 7.03 7.18 3nfuB1 ASN 233 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 3nfuB1 GLY 234 H -0.24 0.59 -0.13 -0.55 8.43 8.10 3nfuB1 GLY 234 HA2 -0.14 0.07 -0.18 -0.51 4.01 3.25 3nfuB1 GLY 234 HA3 -0.07 -0.02 0.14 -0.51 4.01 3.55 3nfuB1 ALA 235 H -0.27 0.20 -0.42 -0.55 8.40 7.37 3nfuB1 ALA 235 HA -0.02 0.38 0.34 -0.75 4.34 4.29 3nfuB1 ALA 235 HB3 -0.06 -0.04 -0.06 -0.04 1.41 1.20 3nfuB1 TRP 236 H -0.18 0.10 -0.21 -0.55 7.97 7.14 3nfuB1 TRP 236 HA -0.01 0.08 0.55 -0.75 4.62 4.49 3nfuB1 TRP 236 HB2 -0.03 0.28 0.06 -0.04 3.23 3.50 3nfuB1 TRP 236 HB3 -0.00 -0.10 -0.00 -0.04 3.23 3.08 3nfuB1 TRP 236 HD1 -0.00 0.11 -0.23 -0.04 7.22 7.06 3nfuB1 TRP 236 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.14 3nfuB1 TRP 236 HE3 -0.04 0.05 0.03 -0.04 7.59 7.59 3nfuB1 TRP 236 HZ2 -0.00 -0.09 0.01 -0.04 7.44 7.32 3nfuB1 TRP 236 HZ3 -0.02 0.07 -0.02 -0.04 7.13 7.13 3nfuB1 TRP 236 HH2 -0.01 0.03 -0.06 -0.04 7.19 7.11 3nfuB1 LYS 237 H 0.16 0.10 0.21 -0.55 8.42 8.34 3nfuB1 LYS 237 HA 0.08 0.16 0.56 -0.75 4.32 4.37 3nfuB1 LYS 237 HB2 0.06 -0.15 0.12 -0.04 1.87 1.85 3nfuB1 LYS 237 HB3 0.05 -0.02 0.12 -0.04 1.79 1.89 3nfuB1 LYS 237 HG2 0.07 0.12 0.14 -0.04 1.46 1.75 3nfuB1 LYS 237 HG3 0.04 0.02 0.10 -0.04 1.46 1.58 3nfuB1 LYS 237 HD2 0.04 -0.06 0.07 -0.04 1.69 1.70 3nfuB1 LYS 237 HD3 0.04 0.08 0.05 -0.04 1.68 1.81 3nfuB1 LYS 237 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 3nfuB1 LYS 237 HE3 0.02 0.08 0.05 -0.04 2.99 3.10 3nfuB1 LEU 238 H 0.06 0.20 0.14 -0.55 8.37 8.22 3nfuB1 LEU 238 HA 0.12 0.09 0.29 -0.75 4.35 4.10 3nfuB1 LEU 238 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 3nfuB1 LEU 238 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 3nfuB1 LEU 238 HG 0.04 0.01 -0.31 -0.04 1.64 1.34 3nfuB1 LEU 238 HD13 0.15 0.05 -0.07 -0.04 0.93 1.02 3nfuB1 LEU 238 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 3nfuB1 ASP 239 H 0.04 0.10 -0.13 -0.55 8.40 7.86 3nfuB1 ASP 239 HA 0.03 0.13 0.40 -0.75 4.63 4.44 3nfuB1 ASP 239 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 3nfuB1 ASP 239 HB3 0.00 0.06 -0.03 -0.04 2.70 2.70 3nfuB1 GLU 240 H 0.04 0.05 -0.28 -0.55 8.60 7.86 3nfuB1 GLU 240 HA -0.07 0.06 0.52 -0.75 4.29 4.05 3nfuB1 GLU 240 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 3nfuB1 GLU 240 HB3 0.05 0.10 0.17 -0.04 1.99 2.28 3nfuB1 GLU 240 HG2 -0.21 -0.00 0.05 -0.04 2.34 2.13 3nfuB1 GLU 240 HG3 -0.47 -0.00 -0.16 -0.04 2.34 1.66 3nfuB1 ALA 241 H 0.17 0.67 -0.15 -0.55 8.40 8.54 3nfuB1 ALA 241 HA 0.37 -0.05 0.37 -0.75 4.34 4.28 3nfuB1 ALA 241 HB3 0.28 0.07 -0.11 -0.04 1.41 1.61 3nfuB1 VAL 242 H 0.18 0.49 -0.16 -0.55 8.24 8.21 3nfuB1 VAL 242 HA 0.15 0.05 0.41 -0.75 4.13 3.98 3nfuB1 VAL 242 HB 0.04 0.02 0.11 -0.04 2.12 2.25 3nfuB1 VAL 242 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 3nfuB1 VAL 242 HG23 0.05 0.04 -0.02 -0.04 0.95 0.97 3nfuB1 ARG 243 H 0.01 0.48 -0.14 -0.55 8.46 8.26 3nfuB1 ARG 243 HA -0.03 0.06 0.44 -0.75 4.34 4.06 3nfuB1 ARG 243 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 3nfuB1 ARG 243 HB3 -0.08 0.00 0.20 -0.04 1.80 1.88 3nfuB1 ARG 243 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 3nfuB1 ARG 243 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 3nfuB1 ARG 243 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 3nfuB1 ARG 243 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 3nfuB1 VAL 244 H -0.13 0.64 -0.04 -0.55 8.24 8.16 3nfuB1 VAL 244 HA -0.15 -0.01 0.40 -0.75 4.13 3.61 3nfuB1 VAL 244 HB -0.49 0.12 0.10 -0.04 2.12 1.81 3nfuB1 VAL 244 HG13 -0.40 -0.03 -0.24 -0.04 0.97 0.26 3nfuB1 VAL 244 HG23 -0.61 -0.04 0.00 -0.04 0.95 0.26 3nfuB1 LEU 245 H 0.08 0.48 -0.22 -0.55 8.37 8.17 3nfuB1 LEU 245 HA 0.08 0.07 0.49 -0.75 4.35 4.23 3nfuB1 LEU 245 HB2 0.36 0.16 0.04 -0.04 1.64 2.15 3nfuB1 LEU 245 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.77 3nfuB1 LEU 245 HG 0.38 -0.03 -0.05 -0.04 1.64 1.90 3nfuB1 LEU 245 HD13 0.31 -0.01 -0.04 -0.04 0.93 1.14 3nfuB1 LEU 245 HD23 0.25 -0.01 -0.13 -0.04 0.89 0.96 3nfuB1 GLU 246 H 0.01 0.50 -0.02 -0.55 8.60 8.54 3nfuB1 GLU 246 HA -0.06 0.03 0.49 -0.75 4.29 4.00 3nfuB1 GLU 246 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 3nfuB1 GLU 246 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 3nfuB1 GLU 246 HG2 -0.07 -0.03 0.11 -0.04 2.34 2.31 3nfuB1 GLU 246 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.21 3nfuB1 PRO 247 HA -0.00 0.09 0.56 -0.51 4.44 4.58 3nfuB1 PRO 247 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 3nfuB1 PRO 247 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.02 3nfuB1 PRO 247 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 3nfuB1 PRO 247 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 3nfuB1 PRO 247 HD2 -0.02 0.20 -0.39 -0.04 3.68 3.43 3nfuB1 PRO 247 HD3 -0.02 0.14 0.04 -0.04 3.65 3.77 3nfuB1 ILE 248 H -0.00 0.36 -0.35 -0.55 8.25 7.71 3nfuB1 ILE 248 HA -0.00 0.21 0.93 -0.75 4.18 4.56 3nfuB1 ILE 248 HB 0.00 -0.07 0.12 -0.04 1.89 1.90 3nfuB1 ILE 248 HG12 0.03 0.10 0.04 -0.04 1.49 1.62 3nfuB1 ILE 248 HG13 0.03 0.17 -0.15 -0.04 1.21 1.22 3nfuB1 ILE 248 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3nfuB1 ILE 248 HD13 0.06 -0.04 -0.03 -0.04 0.88 0.83 3nfuB1 LYS 249 H -0.08 0.35 -0.16 -0.55 8.42 7.97 3nfuB1 LYS 249 HA -0.04 -0.01 0.28 -0.75 4.32 3.81 3nfuB1 LYS 249 HB2 -0.12 -0.02 0.03 -0.04 1.87 1.72 3nfuB1 LYS 249 HB3 -0.09 0.07 0.05 -0.04 1.79 1.78 3nfuB1 LYS 249 HG2 -0.36 0.08 0.09 -0.04 1.46 1.23 3nfuB1 LYS 249 HG3 -0.64 0.01 -0.19 -0.04 1.46 0.60 3nfuB1 LYS 249 HD2 -0.18 0.03 0.00 -0.04 1.69 1.50 3nfuB1 LYS 249 HD3 -0.15 -0.08 0.11 -0.04 1.68 1.51 3nfuB1 LYS 249 HE2 -0.19 -0.06 0.04 -0.04 2.99 2.74 3nfuB1 LYS 249 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.72 3nfuB1 HIS 250 H -0.13 0.09 -0.26 -0.55 8.41 7.57 3nfuB1 HIS 250 HA -0.02 0.20 0.63 -0.75 4.63 4.70 3nfuB1 HIS 250 HB2 -0.05 -0.02 0.00 -0.04 3.26 3.16 3nfuB1 HIS 250 HB3 -0.04 0.02 0.07 -0.04 3.20 3.21 3nfuB1 HIS 250 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 3nfuB1 HIS 250 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 3nfuB1 LEU 251 H -0.03 0.30 -0.36 -0.55 8.37 7.73 3nfuB1 LEU 251 HA -0.22 0.17 0.65 -0.75 4.35 4.20 3nfuB1 LEU 251 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.56 3nfuB1 LEU 251 HB3 -0.18 -0.03 0.03 -0.04 1.64 1.42 3nfuB1 LEU 251 HG -0.07 -0.03 0.01 -0.04 1.64 1.50 3nfuB1 LEU 251 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3nfuB1 LEU 251 HD23 -0.47 0.01 -0.12 -0.04 0.89 0.27 3nfuB1 LEU 252 H -0.02 0.22 -0.30 -0.55 8.37 7.72 3nfuB1 LEU 252 HA -0.03 0.06 0.71 -0.75 4.35 4.34 3nfuB1 LEU 252 HB2 0.01 0.09 -0.02 -0.04 1.64 1.68 3nfuB1 LEU 252 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.45 3nfuB1 LEU 252 HG 0.00 0.07 -0.17 -0.04 1.64 1.51 3nfuB1 LEU 252 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.79 3nfuB1 LEU 252 HD23 -0.04 -0.03 -0.23 -0.04 0.89 0.55 3nfuB1 SER 253 H -0.07 0.63 0.40 -0.55 8.46 8.88 3nfuB1 SER 253 HA 0.07 0.20 0.81 -0.75 4.49 4.81 3nfuB1 SER 253 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 3nfuB1 SER 253 HB3 0.19 -0.03 -0.01 -0.04 3.93 4.05 3nfuB1 TYR 254 H -0.19 0.32 0.23 -0.55 8.29 8.09 3nfuB1 TYR 254 HA 0.05 0.26 0.32 -0.75 4.56 4.43 3nfuB1 TYR 254 HB2 0.02 -0.04 -0.32 -0.04 3.06 2.68 3nfuB1 TYR 254 HB3 0.02 0.17 -0.14 -0.04 2.98 2.98 3nfuB1 TYR 254 HD2 -0.01 0.03 -0.49 -0.04 7.15 6.63 3nfuB1 TYR 254 HE2 -0.05 -0.05 -0.22 -0.04 6.85 6.49 3nfuB1 ALA 255 H 0.20 0.67 0.24 -0.55 8.40 8.96 3nfuB1 ALA 255 HA -0.03 0.05 1.00 -0.75 4.34 4.60 3nfuB1 ALA 255 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 3nfuB1 GLU 256 H -0.06 0.76 0.33 -0.55 8.60 9.09 3nfuB1 GLU 256 HA 0.05 0.17 1.20 -0.75 4.29 4.96 3nfuB1 GLU 256 HB2 0.22 0.03 -0.16 -0.04 2.09 2.14 3nfuB1 GLU 256 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 3nfuB1 GLU 256 HG2 0.00 -0.04 -0.40 -0.04 2.34 1.86 3nfuB1 GLU 256 HG3 0.04 -0.08 -0.41 -0.04 2.34 1.85 3nfuB1 ASP 257 H -0.05 0.64 0.36 -0.55 8.40 8.81 3nfuB1 ASP 257 HA -0.11 0.10 0.43 -0.75 4.63 4.30 3nfuB1 ASP 257 HB2 -0.10 -0.05 0.01 -0.04 2.71 2.53 3nfuB1 ASP 257 HB3 -0.10 0.07 0.13 -0.04 2.70 2.76 3nfuB1 PRO 258 HA -0.48 0.03 0.43 -0.51 4.44 3.91 3nfuB1 PRO 258 HB2 -0.58 0.02 -0.07 -0.04 2.28 1.62 3nfuB1 PRO 258 HB3 -0.40 0.03 -0.02 -0.04 2.02 1.59 3nfuB1 PRO 258 HG2 -0.91 -0.02 -0.02 -0.04 2.03 1.04 3nfuB1 PRO 258 HG3 -1.28 0.15 -0.05 -0.04 2.03 0.81 3nfuB1 PRO 258 HD2 -0.24 0.07 0.12 -0.04 3.68 3.58 3nfuB1 PRO 258 HD3 -0.24 0.15 -0.39 -0.04 3.65 3.13 3nfuB1 CYS 259 H -0.21 0.09 -0.19 -0.55 8.50 7.64 3nfuB1 CYS 259 HA -0.04 0.41 0.46 -0.75 4.58 4.66 3nfuB1 CYS 259 HB2 0.02 -0.09 0.09 -0.04 2.97 2.95 3nfuB1 CYS 259 HB3 0.06 0.06 -0.25 -0.04 2.97 2.79 3nfuB1 GLY 260 H 0.01 0.30 0.04 -0.55 8.43 8.23 3nfuB1 GLY 260 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 3nfuB1 GLY 260 HA3 -0.01 0.10 0.42 -0.51 4.01 4.02 3nfuB1 GLN 261 H 0.01 0.11 0.10 -0.55 8.47 8.15 3nfuB1 GLN 261 HA 0.05 0.10 0.28 -0.75 4.36 4.04 3nfuB1 GLN 261 HB2 0.01 -0.16 0.15 -0.04 2.15 2.11 3nfuB1 GLN 261 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3nfuB1 GLN 261 HG2 0.02 0.01 -0.33 -0.04 2.40 2.06 3nfuB1 GLN 261 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 3nfuB1 GLN 261 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 3nfuB1 GLN 261 HE22 -0.00 -0.09 0.02 -0.04 7.69 7.58 3nfuB1 GLU 262 H 0.10 0.61 0.16 -0.55 8.60 8.92 3nfuB1 GLU 262 HA 0.05 0.05 0.72 -0.75 4.29 4.36 3nfuB1 GLU 262 HB2 0.05 0.17 -0.29 -0.04 2.09 1.98 3nfuB1 GLU 262 HB3 0.09 0.03 -0.00 -0.04 1.99 2.07 3nfuB1 GLU 262 HG2 0.11 0.03 -0.22 -0.04 2.34 2.22 3nfuB1 GLU 262 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 3nfuB1 GLY 263 H 0.05 0.18 0.13 -0.55 8.43 8.25 3nfuB1 GLY 263 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 3nfuB1 GLY 263 HA3 0.09 0.07 0.32 -0.51 4.01 3.98 3nfuB1 GLY 264 H -0.01 0.07 -0.09 -0.55 8.43 7.85 3nfuB1 GLY 264 HA2 -0.11 -0.01 0.31 -0.51 4.01 3.69 3nfuB1 GLY 264 HA3 -0.22 0.17 0.59 -0.51 4.01 4.04 3nfuB1 PHE 265 H 0.14 0.58 -0.39 -0.55 8.34 8.12 3nfuB1 PHE 265 HA -0.01 0.10 0.81 -0.75 4.62 4.77 3nfuB1 PHE 265 HB2 0.01 0.17 0.16 -0.04 3.15 3.45 3nfuB1 PHE 265 HB3 0.01 -0.07 0.06 -0.04 3.06 3.02 3nfuB1 PHE 265 HD2 0.01 0.03 0.03 -0.04 7.28 7.31 3nfuB1 PHE 265 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 3nfuB1 PHE 265 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3nfuB1 SER 266 H 0.11 0.15 0.17 -0.55 8.46 8.35 3nfuB1 SER 266 HA 0.04 0.15 0.68 -0.75 4.49 4.61 3nfuB1 SER 266 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 3nfuB1 SER 266 HB3 -0.00 0.17 0.12 -0.04 3.93 4.17 3nfuB1 GLY 267 H 0.03 0.20 0.10 -0.55 8.43 8.21 3nfuB1 GLY 267 HA2 0.03 0.08 0.11 -0.51 4.01 3.72 3nfuB1 GLY 267 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 3nfuB1 ARG 268 H 0.05 0.08 -0.16 -0.55 8.46 7.87 3nfuB1 ARG 268 HA 0.06 0.10 0.39 -0.75 4.34 4.14 3nfuB1 ARG 268 HB2 0.07 -0.06 -0.01 -0.04 1.90 1.87 3nfuB1 ARG 268 HB3 0.09 0.15 -0.14 -0.04 1.80 1.86 3nfuB1 ARG 268 HG2 0.10 0.01 -0.05 -0.04 1.67 1.69 3nfuB1 ARG 268 HG3 0.07 -0.10 -0.01 -0.04 1.67 1.60 3nfuB1 ARG 268 HD2 0.20 -0.08 -0.15 -0.04 3.22 3.15 3nfuB1 ARG 268 HD3 0.14 0.21 0.13 -0.04 3.22 3.66 3nfuB1 GLU 269 H 0.08 -0.01 -0.36 -0.55 8.60 7.76 3nfuB1 GLU 269 HA 0.07 0.17 0.47 -0.75 4.29 4.25 3nfuB1 GLU 269 HB2 0.21 0.00 0.14 -0.04 2.09 2.41 3nfuB1 GLU 269 HB3 0.20 0.08 0.04 -0.04 1.99 2.27 3nfuB1 GLU 269 HG2 0.11 0.12 0.02 -0.04 2.34 2.55 3nfuB1 GLU 269 HG3 0.08 -0.12 0.00 -0.04 2.34 2.26 3nfuB1 THR 270 H 0.05 0.46 -0.11 -0.55 8.28 8.13 3nfuB1 THR 270 HA -0.06 0.10 0.43 -0.75 4.39 4.10 3nfuB1 THR 270 HB 0.01 -0.11 0.05 -0.04 4.32 4.24 3nfuB1 THR 270 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 3nfuB1 MET 271 H 0.04 0.46 -0.26 -0.55 8.47 8.16 3nfuB1 MET 271 HA 0.11 0.00 0.53 -0.75 4.52 4.41 3nfuB1 MET 271 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 3nfuB1 MET 271 HB3 0.06 0.00 0.09 -0.04 2.03 2.13 3nfuB1 MET 271 HG2 -0.09 -0.10 -0.00 -0.04 2.63 2.40 3nfuB1 MET 271 HG3 -0.02 0.00 -0.17 -0.04 2.56 2.33 3nfuB1 MET 271 HE3 -0.01 0.01 0.05 -0.04 2.10 2.10 3nfuB1 ALA 272 H 0.06 0.43 -0.18 -0.55 8.40 8.17 3nfuB1 ALA 272 HA 0.07 0.25 0.56 -0.75 4.34 4.46 3nfuB1 ALA 272 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 3nfuB1 GLU 273 H 0.03 0.36 -0.19 -0.55 8.60 8.25 3nfuB1 GLU 273 HA 0.00 0.07 0.49 -0.75 4.29 4.10 3nfuB1 GLU 273 HB2 -0.05 0.11 0.14 -0.04 2.09 2.25 3nfuB1 GLU 273 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 3nfuB1 GLU 273 HG2 -0.10 -0.06 -0.01 -0.04 2.34 2.13 3nfuB1 GLU 273 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.21 3nfuB1 PHE 274 H 0.18 0.36 -0.15 -0.55 8.34 8.19 3nfuB1 PHE 274 HA 0.01 -0.00 0.43 -0.75 4.62 4.30 3nfuB1 PHE 274 HB2 0.02 -0.05 0.07 -0.04 3.15 3.15 3nfuB1 PHE 274 HB3 0.02 0.10 0.16 -0.04 3.06 3.30 3nfuB1 PHE 274 HD2 0.04 0.05 -0.17 -0.04 7.28 7.16 3nfuB1 PHE 274 HE2 0.07 0.08 -0.27 -0.04 7.38 7.21 3nfuB1 PHE 274 HZ 0.07 0.01 -0.11 -0.04 7.32 7.25 3nfuB1 LYS 275 H 0.18 0.55 -0.16 -0.55 8.42 8.44 3nfuB1 LYS 275 HA -0.01 0.07 0.46 -0.75 4.32 4.09 3nfuB1 LYS 275 HB2 0.07 0.20 0.22 -0.04 1.87 2.32 3nfuB1 LYS 275 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 3nfuB1 LYS 275 HG2 0.12 0.09 0.03 -0.04 1.46 1.65 3nfuB1 LYS 275 HG3 0.19 -0.01 0.06 -0.04 1.46 1.66 3nfuB1 LYS 275 HD2 0.08 -0.28 -0.26 -0.04 1.69 1.19 3nfuB1 LYS 275 HD3 0.08 0.11 -0.17 -0.04 1.68 1.66 3nfuB1 LYS 275 HE2 0.05 -0.01 -0.20 -0.04 2.99 2.79 3nfuB1 LYS 275 HE3 0.05 0.07 -0.03 -0.04 2.99 3.03 3nfuB1 LYS 276 H -0.01 0.40 -0.21 -0.55 8.42 8.05 3nfuB1 LYS 276 HA -0.03 0.07 0.44 -0.75 4.32 4.04 3nfuB1 LYS 276 HB2 -0.02 0.02 0.16 -0.04 1.87 1.99 3nfuB1 LYS 276 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.70 3nfuB1 LYS 276 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 3nfuB1 LYS 276 HG3 0.01 0.28 0.08 -0.04 1.46 1.79 3nfuB1 LYS 276 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.55 3nfuB1 LYS 276 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 3nfuB1 LYS 276 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 3nfuB1 LYS 276 HE3 0.01 0.01 -0.06 -0.04 2.99 2.92 3nfuB1 ARG 277 H -0.10 0.46 -0.12 -0.55 8.46 8.15 3nfuB1 ARG 277 HA -0.08 0.06 0.41 -0.75 4.34 3.97 3nfuB1 ARG 277 HB2 -0.14 0.05 0.13 -0.04 1.90 1.90 3nfuB1 ARG 277 HB3 -0.10 -0.07 0.04 -0.04 1.80 1.63 3nfuB1 ARG 277 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 3nfuB1 ARG 277 HG3 -0.05 0.03 0.02 -0.04 1.67 1.63 3nfuB1 ARG 277 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.05 3nfuB1 ARG 277 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.05 3nfuB1 THR 278 H -0.28 0.28 -0.27 -0.55 8.28 7.46 3nfuB1 THR 278 HA -0.20 0.18 0.86 -0.75 4.39 4.48 3nfuB1 THR 278 HB -0.33 -0.03 -0.01 -0.04 4.32 3.91 3nfuB1 THR 278 HG23 -0.69 -0.02 -0.08 -0.04 1.22 0.38 3nfuB1 GLY 279 H -0.14 0.51 0.07 -0.55 8.43 8.33 3nfuB1 GLY 279 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 3nfuB1 GLY 279 HA3 -0.05 0.07 0.62 -0.51 4.01 4.14 3nfuB1 LEU 280 H -0.12 -0.04 -0.28 -0.55 8.37 7.38 3nfuB1 LEU 280 HA 0.03 0.24 0.55 -0.75 4.35 4.41 3nfuB1 LEU 280 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.51 3nfuB1 LEU 280 HB3 0.13 -0.12 -0.02 -0.04 1.64 1.59 3nfuB1 LEU 280 HG 0.17 0.03 -0.13 -0.04 1.64 1.67 3nfuB1 LEU 280 HD13 0.03 0.03 -0.08 -0.04 0.93 0.86 3nfuB1 LEU 280 HD23 0.21 -0.05 -0.12 -0.04 0.89 0.89 3nfuB1 PRO 281 HA 0.09 0.06 0.55 -0.51 4.44 4.63 3nfuB1 PRO 281 HB2 0.13 -0.03 0.07 -0.04 2.28 2.42 3nfuB1 PRO 281 HB3 0.06 -0.01 0.14 -0.04 2.02 2.18 3nfuB1 PRO 281 HG2 0.09 0.19 0.17 -0.04 2.03 2.44 3nfuB1 PRO 281 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 3nfuB1 PRO 281 HD2 0.09 0.15 0.17 -0.04 3.68 4.06 3nfuB1 PRO 281 HD3 0.06 0.31 0.28 -0.04 3.65 4.25 3nfuB1 THR 282 H 0.08 0.06 0.27 -0.55 8.28 8.15 3nfuB1 THR 282 HA 0.14 0.34 1.19 -0.75 4.39 5.32 3nfuB1 THR 282 HB 0.04 -0.05 0.21 -0.04 4.32 4.48 3nfuB1 THR 282 HG23 0.20 0.04 -0.06 -0.04 1.22 1.37 3nfuB1 ALA 283 H 0.07 0.53 0.45 -0.55 8.40 8.90 3nfuB1 ALA 283 HA -0.07 0.24 0.84 -0.75 4.34 4.60 3nfuB1 ALA 283 HB3 -0.13 0.00 -0.06 -0.04 1.41 1.19 3nfuB1 THR 284 H -0.02 0.54 0.29 -0.55 8.28 8.54 3nfuB1 THR 284 HA 0.01 0.06 0.52 -0.75 4.39 4.23 3nfuB1 THR 284 HB 0.01 0.22 -0.10 -0.04 4.32 4.41 3nfuB1 THR 284 HG23 0.05 0.05 -0.21 -0.04 1.22 1.07 3nfuB1 ASN 285 H 0.02 0.21 0.09 -0.55 8.53 8.30 3nfuB1 ASN 285 HA 0.13 0.28 0.64 -0.75 4.76 5.05 3nfuB1 ASN 285 HB2 -0.13 0.02 0.21 -0.04 2.88 2.95 3nfuB1 ASN 285 HB3 0.11 -0.02 0.04 -0.04 2.79 2.89 3nfuB1 ASN 285 HD21 -0.02 0.31 0.04 -0.04 7.03 7.32 3nfuB1 ASN 285 HD22 -0.51 -0.08 0.05 -0.04 7.74 7.15 3nfuB1 MET 286 H -0.00 -0.11 0.01 -0.55 8.47 7.82 3nfuB1 MET 286 HA -0.11 0.35 0.98 -0.75 4.52 4.99 3nfuB1 MET 286 HB2 -0.03 -0.07 0.05 -0.04 2.15 2.07 3nfuB1 MET 286 HB3 -0.04 0.09 -0.01 -0.04 2.03 2.03 3nfuB1 MET 286 HG2 -0.06 0.22 -0.18 -0.04 2.63 2.57 3nfuB1 MET 286 HG3 -0.03 -0.26 -0.28 -0.04 2.56 1.95 3nfuB1 MET 286 HE3 -0.00 0.07 -0.09 -0.04 2.10 2.03 3nfuB1 ILE 287 H 0.01 0.00 0.00 -0.55 8.25 7.72 3nfuB1 ILE 287 HA -0.00 0.29 0.90 -0.75 4.18 4.61 3nfuB1 ILE 287 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 3nfuB1 ILE 287 HG12 0.01 0.07 -0.14 -0.04 1.49 1.40 3nfuB1 ILE 287 HG13 0.01 -0.14 -0.00 -0.04 1.21 1.04 3nfuB1 ILE 287 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3nfuB1 ILE 287 HD13 0.05 0.04 -0.33 -0.04 0.88 0.59 3nfuB1 ALA 288 H 0.07 0.06 -0.36 -0.55 8.40 7.62 3nfuB1 ALA 288 HA 0.13 0.02 0.16 -0.75 4.34 3.89 3nfuB1 ALA 288 HB3 0.15 0.05 -0.05 -0.04 1.41 1.51 3nfuB1 THR 289 H -0.01 0.06 -0.14 -0.55 8.28 7.64 3nfuB1 THR 289 HA 0.21 0.26 0.60 -0.75 4.39 4.71 3nfuB1 THR 289 HB -0.58 0.04 -0.01 -0.04 4.32 3.73 3nfuB1 THR 289 HG23 -0.16 -0.01 -0.49 -0.04 1.22 0.52 3nfuB1 ASP 290 H -0.14 -0.03 0.02 -0.55 8.40 7.71 3nfuB1 ASP 290 HA -1.22 0.29 0.25 -0.75 4.63 3.20 3nfuB1 ASP 290 HB2 -0.16 -0.03 0.19 -0.04 2.71 2.67 3nfuB1 ASP 290 HB3 -0.34 0.20 0.08 -0.04 2.70 2.59 3nfuB1 TYR 291 H 0.13 0.24 0.11 -0.55 8.29 8.22 3nfuB1 TYR 291 HA 0.34 0.15 0.28 -0.75 4.56 4.57 3nfuB1 TYR 291 HB2 0.10 -0.01 0.11 -0.04 3.06 3.22 3nfuB1 TYR 291 HB3 0.13 0.09 -0.04 -0.04 2.98 3.11 3nfuB1 TYR 291 HD2 0.17 -0.02 0.01 -0.04 7.15 7.27 3nfuB1 TYR 291 HE2 0.18 0.05 -0.05 -0.04 6.85 7.00 3nfuB1 LYS 292 H 0.15 0.09 -0.07 -0.55 8.42 8.02 3nfuB1 LYS 292 HA 0.08 0.18 0.58 -0.75 4.32 4.41 3nfuB1 LYS 292 HB2 0.09 0.06 0.09 -0.04 1.87 2.07 3nfuB1 LYS 292 HB3 0.09 -0.07 0.04 -0.04 1.79 1.82 3nfuB1 LYS 292 HG2 0.12 0.05 -0.01 -0.04 1.46 1.58 3nfuB1 LYS 292 HG3 0.22 -0.01 -0.15 -0.04 1.46 1.48 3nfuB1 LYS 292 HD2 0.18 0.05 0.01 -0.04 1.69 1.88 3nfuB1 LYS 292 HD3 -0.01 -0.04 0.12 -0.04 1.68 1.71 3nfuB1 LYS 292 HE2 0.06 -0.05 0.00 -0.04 2.99 2.96 3nfuB1 LYS 292 HE3 0.07 0.03 0.00 -0.04 2.99 3.06 3nfuB1 GLN 293 H 0.09 0.02 -0.21 -0.55 8.47 7.83 3nfuB1 GLN 293 HA 0.19 0.09 0.53 -0.75 4.36 4.41 3nfuB1 GLN 293 HB2 0.06 -0.18 0.02 -0.04 2.15 2.00 3nfuB1 GLN 293 HB3 0.08 0.30 -0.20 -0.04 2.02 2.17 3nfuB1 GLN 293 HG2 0.06 0.07 0.01 -0.04 2.40 2.49 3nfuB1 GLN 293 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.33 3nfuB1 GLN 293 HE21 -0.07 0.09 0.03 -0.04 6.97 6.98 3nfuB1 GLN 293 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 3nfuB1 LEU 294 H 0.18 0.45 -0.20 -0.55 8.37 8.25 3nfuB1 LEU 294 HA 0.17 0.00 0.36 -0.75 4.35 4.13 3nfuB1 LEU 294 HB2 0.31 0.03 -0.03 -0.04 1.64 1.91 3nfuB1 LEU 294 HB3 0.26 0.11 0.06 -0.04 1.64 2.03 3nfuB1 LEU 294 HG 0.20 0.03 -0.14 -0.04 1.64 1.69 3nfuB1 LEU 294 HD13 0.12 0.00 -0.04 -0.04 0.93 0.97 3nfuB1 LEU 294 HD23 0.04 0.01 -0.10 -0.04 0.89 0.81 3nfuB1 GLN 295 H 0.12 0.43 -0.25 -0.55 8.47 8.22 3nfuB1 GLN 295 HA 0.08 0.07 0.43 -0.75 4.36 4.19 3nfuB1 GLN 295 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 3nfuB1 GLN 295 HB3 -0.24 0.10 0.19 -0.04 2.02 2.02 3nfuB1 GLN 295 HG2 -0.29 -0.02 -0.13 -0.04 2.40 1.91 3nfuB1 GLN 295 HG3 -0.05 0.02 0.04 -0.04 2.39 2.36 3nfuB1 GLN 295 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.85 3nfuB1 GLN 295 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.57 3nfuB1 TYR 296 H 0.04 0.37 -0.12 -0.55 8.29 8.03 3nfuB1 TYR 296 HA 0.05 0.07 0.47 -0.75 4.56 4.40 3nfuB1 TYR 296 HB2 0.06 0.05 0.15 -0.04 3.06 3.27 3nfuB1 TYR 296 HB3 0.05 -0.06 0.03 -0.04 2.98 2.96 3nfuB1 TYR 296 HD2 0.04 0.02 0.02 -0.04 7.15 7.19 3nfuB1 TYR 296 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 3nfuB1 ALA 297 H 0.16 0.54 -0.13 -0.55 8.40 8.43 3nfuB1 ALA 297 HA 0.11 -0.04 0.44 -0.75 4.34 4.10 3nfuB1 ALA 297 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 3nfuB1 VAL 298 H 0.11 0.67 -0.08 -0.55 8.24 8.40 3nfuB1 VAL 298 HA 0.07 0.08 0.51 -0.75 4.13 4.03 3nfuB1 VAL 298 HB 0.11 0.09 0.19 -0.04 2.12 2.48 3nfuB1 VAL 298 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.72 3nfuB1 VAL 298 HG23 0.29 0.01 0.02 -0.04 0.95 1.23 3nfuB1 GLN 299 H 0.05 0.42 -0.14 -0.55 8.47 8.25 3nfuB1 GLN 299 HA -0.02 0.00 0.38 -0.75 4.36 3.97 3nfuB1 GLN 299 HB2 0.11 0.00 0.17 -0.04 2.15 2.38 3nfuB1 GLN 299 HB3 0.07 0.00 0.00 -0.04 2.02 2.05 3nfuB1 GLN 299 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 3nfuB1 GLN 299 HG3 -0.04 0.16 0.07 -0.04 2.39 2.54 3nfuB1 GLN 299 HE21 0.11 -0.05 -0.02 -0.04 6.97 6.97 3nfuB1 GLN 299 HE22 0.07 0.04 -0.01 -0.04 7.69 7.75 3nfuB1 LEU 300 H 0.08 0.39 -0.29 -0.55 8.37 8.01 3nfuB1 LEU 300 HA 0.05 0.16 0.65 -0.75 4.35 4.46 3nfuB1 LEU 300 HB2 0.09 -0.00 0.01 -0.04 1.64 1.70 3nfuB1 LEU 300 HB3 0.07 -0.02 0.03 -0.04 1.64 1.68 3nfuB1 LEU 300 HG 0.13 0.03 -0.05 -0.04 1.64 1.71 3nfuB1 LEU 300 HD13 0.09 -0.05 -0.17 -0.04 0.93 0.75 3nfuB1 LEU 300 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 3nfuB1 ASN 301 H 0.04 0.27 -0.45 -0.55 8.53 7.85 3nfuB1 ASN 301 HA 0.04 0.04 0.33 -0.75 4.76 4.43 3nfuB1 ASN 301 HB2 0.01 0.04 -0.01 -0.04 2.88 2.88 3nfuB1 ASN 301 HB3 0.03 0.07 0.19 -0.04 2.79 3.04 3nfuB1 ASN 301 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 3nfuB1 ASN 301 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3nfuB1 SER 302 H 0.07 0.47 0.03 -0.55 8.46 8.48 3nfuB1 SER 302 HA 0.07 0.18 0.41 -0.75 4.49 4.40 3nfuB1 SER 302 HB2 0.08 -0.07 0.01 -0.04 3.95 3.93 3nfuB1 SER 302 HB3 0.06 -0.15 -0.04 -0.04 3.93 3.76 3nfuB1 VAL 303 H 0.06 0.27 -0.22 -0.55 8.24 7.81 3nfuB1 VAL 303 HA 0.04 0.09 0.66 -0.75 4.13 4.17 3nfuB1 VAL 303 HB 0.06 0.03 -0.12 -0.04 2.12 2.05 3nfuB1 VAL 303 HG13 0.02 0.00 -0.51 -0.04 0.97 0.44 3nfuB1 VAL 303 HG23 0.05 -0.04 -0.43 -0.04 0.95 0.49 3nfuB1 ASP 304 H 0.03 0.15 0.19 -0.55 8.40 8.23 3nfuB1 ASP 304 HA 0.03 0.22 0.90 -0.75 4.63 5.03 3nfuB1 ASP 304 HB2 -0.00 0.06 0.21 -0.04 2.71 2.94 3nfuB1 ASP 304 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 3nfuB1 ILE 305 H -0.06 0.39 0.21 -0.55 8.25 8.24 3nfuB1 ILE 305 HA -0.11 0.57 1.04 -0.75 4.18 4.92 3nfuB1 ILE 305 HB -0.36 -0.17 0.07 -0.04 1.89 1.39 3nfuB1 ILE 305 HG12 -0.19 0.13 -0.18 -0.04 1.49 1.21 3nfuB1 ILE 305 HG13 -0.14 -0.12 -0.56 -0.04 1.21 0.34 3nfuB1 ILE 305 HG23 -0.35 0.02 -0.27 -0.04 0.93 0.29 3nfuB1 ILE 305 HD13 -0.51 -0.01 -0.23 -0.04 0.88 0.09 3nfuB1 PRO 306 HA -0.03 -0.04 0.67 -0.51 4.44 4.53 3nfuB1 PRO 306 HB2 -0.16 -0.01 -0.03 -0.04 2.28 2.04 3nfuB1 PRO 306 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 3nfuB1 PRO 306 HG2 -0.06 0.07 -0.04 -0.04 2.03 1.96 3nfuB1 PRO 306 HG3 0.00 0.05 -0.09 -0.04 2.03 1.95 3nfuB1 PRO 306 HD2 -0.08 0.23 0.07 -0.04 3.68 3.86 3nfuB1 PRO 306 HD3 -0.02 0.27 -0.26 -0.04 3.65 3.60 3nfuB1 LEU 307 H -0.03 0.51 0.22 -0.55 8.37 8.53 3nfuB1 LEU 307 HA -0.38 0.13 0.28 -0.75 4.35 3.62 3nfuB1 LEU 307 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 3nfuB1 LEU 307 HB3 -0.02 -0.14 -0.23 -0.04 1.64 1.21 3nfuB1 LEU 307 HG -0.10 0.09 -0.12 -0.04 1.64 1.47 3nfuB1 LEU 307 HD13 0.05 -0.04 -0.27 -0.04 0.93 0.64 3nfuB1 LEU 307 HD23 -0.22 0.03 -0.27 -0.04 0.89 0.38 3nfuB1 ALA 308 H -0.71 0.69 0.01 -0.55 8.40 7.84 3nfuB1 ALA 308 HA -0.06 0.06 0.38 -0.75 4.34 3.97 3nfuB1 ALA 308 HB3 -0.60 0.03 0.08 -0.04 1.41 0.88 3nfuB1 ASP 309 H -0.14 0.43 0.13 -0.55 8.40 8.27 3nfuB1 ASP 309 HA -0.12 0.12 0.52 -0.75 4.63 4.39 3nfuB1 ASP 309 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 3nfuB1 ASP 309 HB3 -1.45 -0.03 0.13 -0.04 2.70 1.30 3nfuB1 CYS 310 H -0.10 0.22 0.17 -0.55 8.50 8.24 3nfuB1 CYS 310 HA 0.05 0.22 0.11 -0.75 4.58 4.21 3nfuB1 CYS 310 HB2 -0.06 -0.12 -0.18 -0.04 2.97 2.56 3nfuB1 CYS 310 HB3 -0.00 0.16 0.02 -0.04 2.97 3.11 3nfuB1 HIS 311 H -0.11 0.07 -0.35 -0.55 8.41 7.47 3nfuB1 HIS 311 HA 0.10 0.12 0.44 -0.75 4.63 4.54 3nfuB1 HIS 311 HB2 0.16 -0.02 0.02 -0.04 3.26 3.38 3nfuB1 HIS 311 HB3 0.29 0.04 0.07 -0.04 3.20 3.56 3nfuB1 HIS 311 HD2 0.11 0.14 0.16 -0.04 6.97 7.32 3nfuB1 HIS 311 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.61 3nfuB1 PHE 312 H -0.26 0.19 -0.25 -0.55 8.34 7.46 3nfuB1 PHE 312 HA -0.26 0.19 0.84 -0.75 4.62 4.63 3nfuB1 PHE 312 HB2 -0.24 -0.01 0.08 -0.04 3.15 2.94 3nfuB1 PHE 312 HB3 -0.09 -0.02 -0.07 -0.04 3.06 2.83 3nfuB1 PHE 312 HD2 -0.17 0.03 -0.17 -0.04 7.28 6.93 3nfuB1 PHE 312 HE2 0.03 0.01 -0.00 -0.04 7.38 7.38 3nfuB1 PHE 312 HZ 0.00 0.07 0.12 -0.04 7.32 7.47 3nfuB1 TRP 313 H 0.08 0.27 -0.13 -0.55 7.97 7.65 3nfuB1 TRP 313 HA 0.07 0.17 0.79 -0.75 4.62 4.90 3nfuB1 TRP 313 HB2 -0.10 0.18 -0.17 -0.04 3.23 3.10 3nfuB1 TRP 313 HB3 -0.00 -0.10 -0.24 -0.04 3.23 2.85 3nfuB1 TRP 313 HD1 -0.28 -0.01 -0.11 -0.04 7.22 6.78 3nfuB1 TRP 313 HE1 0.20 0.04 -0.08 -0.04 10.20 10.32 3nfuB1 TRP 313 HE3 -0.12 -0.04 -0.09 -0.04 7.59 7.30 3nfuB1 TRP 313 HZ2 -0.05 0.19 -0.38 -0.04 7.44 7.16 3nfuB1 TRP 313 HZ3 -1.67 -0.04 -0.15 -0.04 7.13 5.23 3nfuB1 TRP 313 HH2 -0.40 -0.02 -0.55 -0.04 7.19 6.18 3nfuB1 THR 314 H 0.12 0.15 -0.30 -0.55 8.28 7.69 3nfuB1 THR 314 HA 0.08 0.16 0.36 -0.75 4.39 4.24 3nfuB1 THR 314 HB 0.09 -0.08 0.13 -0.04 4.32 4.41 3nfuB1 THR 314 HG23 0.10 0.04 -0.17 -0.04 1.22 1.15 3nfuB1 MET 315 H 0.02 0.17 0.12 -0.55 8.47 8.24 3nfuB1 MET 315 HA -0.03 0.09 0.44 -0.75 4.52 4.27 3nfuB1 MET 315 HB2 -0.12 -0.03 0.09 -0.04 2.15 2.05 3nfuB1 MET 315 HB3 -0.15 0.12 -0.03 -0.04 2.03 1.94 3nfuB1 MET 315 HG2 -0.07 0.01 -0.01 -0.04 2.63 2.52 3nfuB1 MET 315 HG3 -0.02 -0.03 0.06 -0.04 2.56 2.52 3nfuB1 MET 315 HE3 -0.09 0.04 -0.01 -0.04 2.10 1.99 3nfuB1 GLN 316 H -0.03 0.09 -0.05 -0.55 8.47 7.93 3nfuB1 GLN 316 HA -0.10 0.13 0.45 -0.75 4.36 4.08 3nfuB1 GLN 316 HB2 0.06 -0.04 0.04 -0.04 2.15 2.16 3nfuB1 GLN 316 HB3 0.02 0.07 -0.02 -0.04 2.02 2.05 3nfuB1 GLN 316 HG2 -0.18 0.05 0.02 -0.04 2.40 2.26 3nfuB1 GLN 316 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.26 3nfuB1 GLN 316 HE21 0.17 0.03 -0.02 -0.04 6.97 7.11 3nfuB1 GLN 316 HE22 0.20 -0.06 -0.03 -0.04 7.69 7.76 3nfuB1 GLY 317 H 0.11 0.02 -0.46 -0.55 8.43 7.55 3nfuB1 GLY 317 HA2 0.20 0.03 0.40 -0.51 4.01 4.13 3nfuB1 GLY 317 HA3 0.31 0.37 0.26 -0.51 4.01 4.44 3nfuB1 ALA 318 H 0.11 0.67 -0.28 -0.55 8.40 8.35 3nfuB1 ALA 318 HA -0.15 -0.02 0.35 -0.75 4.34 3.76 3nfuB1 ALA 318 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 3nfuB1 VAL 319 H -0.08 0.32 -0.37 -0.55 8.24 7.57 3nfuB1 VAL 319 HA -0.39 0.14 0.45 -0.75 4.13 3.57 3nfuB1 VAL 319 HB -0.15 -0.04 0.11 -0.04 2.12 2.00 3nfuB1 VAL 319 HG13 -0.20 0.02 -0.21 -0.04 0.97 0.54 3nfuB1 VAL 319 HG23 -0.22 0.09 -0.02 -0.04 0.95 0.76 3nfuB1 ALA 320 H -0.07 0.53 -0.10 -0.55 8.40 8.21 3nfuB1 ALA 320 HA -0.10 0.01 0.45 -0.75 4.34 3.94 3nfuB1 ALA 320 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 3nfuB1 VAL 321 H -0.19 0.53 -0.22 -0.55 8.24 7.81 3nfuB1 VAL 321 HA -0.21 -0.01 0.46 -0.75 4.13 3.62 3nfuB1 VAL 321 HB -0.36 0.18 0.10 -0.04 2.12 2.00 3nfuB1 VAL 321 HG13 -0.34 -0.02 -0.11 -0.04 0.97 0.46 3nfuB1 VAL 321 HG23 -1.37 0.03 -0.04 -0.04 0.95 -0.48 3nfuB1 GLY 322 H -0.20 0.39 -0.27 -0.55 8.43 7.80 3nfuB1 GLY 322 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.87 3nfuB1 GLY 322 HA3 -0.61 0.13 0.34 -0.51 4.01 3.36 3nfuB1 GLU 323 H -0.17 0.48 -0.10 -0.55 8.60 8.26 3nfuB1 GLU 323 HA -0.05 0.09 0.51 -0.75 4.29 4.09 3nfuB1 GLU 323 HB2 -0.11 0.11 0.21 -0.04 2.09 2.25 3nfuB1 GLU 323 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 3nfuB1 GLU 323 HG2 0.13 0.02 0.09 -0.04 2.34 2.55 3nfuB1 GLU 323 HG3 -0.10 0.18 0.09 -0.04 2.34 2.46 3nfuB1 LEU 324 H -0.18 0.46 -0.14 -0.55 8.37 7.97 3nfuB1 LEU 324 HA -0.50 0.01 0.46 -0.75 4.35 3.57 3nfuB1 LEU 324 HB2 -0.27 0.06 0.13 -0.04 1.64 1.52 3nfuB1 LEU 324 HB3 -0.21 0.08 0.10 -0.04 1.64 1.56 3nfuB1 LEU 324 HG -0.77 0.01 -0.04 -0.04 1.64 0.80 3nfuB1 LEU 324 HD13 -1.53 -0.01 0.02 -0.04 0.93 -0.63 3nfuB1 LEU 324 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.64 3nfuB1 CYS 325 H -0.07 0.59 -0.12 -0.55 8.50 8.36 3nfuB1 CYS 325 HA 0.05 -0.04 0.41 -0.75 4.58 4.24 3nfuB1 CYS 325 HB2 0.06 0.17 0.10 -0.04 2.97 3.26 3nfuB1 CYS 325 HB3 0.06 0.05 -0.40 -0.04 2.97 2.64 3nfuB1 ASN 326 H -0.06 0.48 -0.18 -0.55 8.53 8.23 3nfuB1 ASN 326 HA -0.01 0.06 0.40 -0.75 4.76 4.47 3nfuB1 ASN 326 HB2 -0.06 0.26 0.11 -0.04 2.88 3.14 3nfuB1 ASN 326 HB3 -0.07 0.07 0.13 -0.04 2.79 2.88 3nfuB1 ASN 326 HD21 -0.12 -0.08 -0.08 -0.04 7.03 6.71 3nfuB1 ASN 326 HD22 -0.11 0.02 -0.09 -0.04 7.74 7.52 3nfuB1 GLU 327 H -0.12 0.27 -0.36 -0.55 8.60 7.84 3nfuB1 GLU 327 HA 0.02 0.07 0.64 -0.75 4.29 4.26 3nfuB1 GLU 327 HB2 -0.55 0.07 0.12 -0.04 2.09 1.68 3nfuB1 GLU 327 HB3 -0.11 -0.08 0.05 -0.04 1.99 1.80 3nfuB1 GLU 327 HG2 -0.13 0.28 0.05 -0.04 2.34 2.50 3nfuB1 GLU 327 HG3 -0.19 -0.11 -0.03 -0.04 2.34 1.97 3nfuB1 TRP 328 H 0.12 0.36 -0.18 -0.55 7.97 7.71 3nfuB1 TRP 328 HA 0.01 0.21 0.95 -0.75 4.62 5.05 3nfuB1 TRP 328 HB2 0.02 0.09 0.12 -0.04 3.23 3.43 3nfuB1 TRP 328 HB3 0.02 -0.05 0.20 -0.04 3.23 3.36 3nfuB1 TRP 328 HD1 0.01 0.31 -0.44 -0.04 7.22 7.06 3nfuB1 TRP 328 HE1 0.02 -0.02 -0.05 -0.04 10.20 10.10 3nfuB1 TRP 328 HE3 0.03 0.00 -0.02 -0.04 7.59 7.56 3nfuB1 TRP 328 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3nfuB1 TRP 328 HZ3 0.04 -0.07 -0.03 -0.04 7.13 7.03 3nfuB1 TRP 328 HH2 0.03 -0.06 -0.02 -0.04 7.19 7.10 3nfuB1 GLY 329 H 0.14 0.24 -0.17 -0.55 8.43 8.09 3nfuB1 GLY 329 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 3nfuB1 GLY 329 HA3 0.08 -0.01 0.38 -0.51 4.01 3.95 3nfuB1 MET 330 H 0.12 0.25 -0.14 -0.55 8.47 8.15 3nfuB1 MET 330 HA 0.05 0.17 0.94 -0.75 4.52 4.93 3nfuB1 MET 330 HB2 0.10 -0.10 0.06 -0.04 2.15 2.17 3nfuB1 MET 330 HB3 0.05 0.00 0.10 -0.04 2.03 2.14 3nfuB1 MET 330 HG2 0.07 0.09 0.14 -0.04 2.63 2.89 3nfuB1 MET 330 HG3 0.13 0.09 -0.10 -0.04 2.56 2.63 3nfuB1 MET 330 HE3 0.25 -0.01 -0.09 -0.04 2.10 2.22 3nfuB1 THR 331 H 0.00 0.70 0.31 -0.55 8.28 8.74 3nfuB1 THR 331 HA 0.05 0.25 0.90 -0.75 4.39 4.84 3nfuB1 THR 331 HB -0.05 -0.08 -0.01 -0.04 4.32 4.14 3nfuB1 THR 331 HG23 0.00 0.03 -0.25 -0.04 1.22 0.97 3nfuB1 TRP 332 H 0.20 0.29 0.13 -0.55 7.97 8.04 3nfuB1 TRP 332 HA -0.11 0.07 0.57 -0.75 4.62 4.39 3nfuB1 TRP 332 HB2 -0.11 0.02 0.13 -0.04 3.23 3.22 3nfuB1 TRP 332 HB3 -0.09 0.05 0.12 -0.04 3.23 3.27 3nfuB1 TRP 332 HD1 -0.23 -0.09 -0.15 -0.04 7.22 6.71 3nfuB1 TRP 332 HE1 -0.28 0.08 0.11 -0.04 10.20 10.07 3nfuB1 TRP 332 HE3 -0.08 -0.00 -0.27 -0.04 7.59 7.20 3nfuB1 TRP 332 HZ2 -0.14 -0.07 -0.13 -0.04 7.44 7.06 3nfuB1 TRP 332 HZ3 -0.06 -0.01 -0.14 -0.04 7.13 6.88 3nfuB1 TRP 332 HH2 -0.08 -0.10 -0.17 -0.04 7.19 6.80 3nfuB1 GLY 333 H -0.71 0.42 0.26 -0.55 8.43 7.85 3nfuB1 GLY 333 HA2 -0.43 0.28 0.49 -0.51 4.01 3.83 3nfuB1 GLY 333 HA3 -0.42 -0.03 0.22 -0.51 4.01 3.28 3nfuB1 SER 334 H -0.40 0.24 0.05 -0.55 8.46 7.80 3nfuB1 SER 334 HA -0.55 0.03 0.52 -0.75 4.49 3.73 3nfuB1 SER 334 HB2 -0.70 0.14 -0.29 -0.04 3.95 3.06 3nfuB1 SER 334 HB3 -0.19 -0.04 0.02 -0.04 3.93 3.68 3nfuB1 HIS 335 H -0.01 0.09 -0.13 -0.55 8.41 7.81 3nfuB1 HIS 335 HA 0.04 0.10 0.56 -0.75 4.63 4.57 3nfuB1 HIS 335 HB2 0.14 0.03 0.09 -0.04 3.26 3.48 3nfuB1 HIS 335 HB3 0.13 -0.04 0.14 -0.04 3.20 3.38 3nfuB1 HIS 335 HD2 0.24 -0.04 0.02 -0.04 6.97 7.14 3nfuB1 HIS 335 HE1 0.37 -0.11 -0.18 -0.04 7.75 7.79 3nfuB1 SER 336 H -0.37 0.24 0.11 -0.55 8.46 7.89 3nfuB1 SER 336 HA 0.06 0.12 0.76 -0.75 4.49 4.67 3nfuB1 SER 336 HB2 0.17 0.27 -0.30 -0.04 3.95 4.05 3nfuB1 SER 336 HB3 0.32 -0.06 -0.34 -0.04 3.93 3.81 3nfuB1 ASN 337 H 0.12 0.20 0.08 -0.55 8.53 8.38 3nfuB1 ASN 337 HA -0.23 0.15 0.52 -0.75 4.76 4.45 3nfuB1 ASN 337 HB2 0.04 -0.02 -0.00 -0.04 2.88 2.85 3nfuB1 ASN 337 HB3 -0.10 0.08 0.03 -0.04 2.79 2.76 3nfuB1 ASN 337 HD21 0.38 0.01 -0.04 -0.04 7.03 7.35 3nfuB1 ASN 337 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 3nfuB1 ASN 338 H -0.73 0.13 0.03 -0.55 8.53 7.42 3nfuB1 ASN 338 HA -0.45 -0.03 0.37 -0.75 4.76 3.89 3nfuB1 ASN 338 HB2 -0.50 -0.04 0.04 -0.04 2.88 2.34 3nfuB1 ASN 338 HB3 -1.19 0.10 -0.10 -0.04 2.79 1.57 3nfuB1 ASN 338 HD21 -0.23 0.03 -0.01 -0.04 7.03 6.79 3nfuB1 ASN 338 HD22 -0.31 0.06 -0.02 -0.04 7.74 7.43 3nfuB1 HIS 339 H -0.53 0.20 0.13 -0.55 8.41 7.67 3nfuB1 HIS 339 HA 0.14 0.14 0.73 -0.75 4.63 4.89 3nfuB1 HIS 339 HB2 0.15 -0.14 0.01 -0.04 3.26 3.25 3nfuB1 HIS 339 HB3 0.04 0.15 -0.25 -0.04 3.20 3.09 3nfuB1 HIS 339 HD2 0.15 0.45 0.01 -0.04 6.97 7.54 3nfuB1 HIS 339 HE1 0.21 0.03 -0.08 -0.04 7.75 7.87 3nfuB1 PHE 340 H 0.56 0.08 0.02 -0.55 8.34 8.44 3nfuB1 PHE 340 HA 0.58 0.32 0.66 -0.75 4.62 5.43 3nfuB1 PHE 340 HB2 0.24 -0.01 0.02 -0.04 3.15 3.36 3nfuB1 PHE 340 HB3 0.23 -0.28 0.11 -0.04 3.06 3.08 3nfuB1 PHE 340 HD2 0.27 -0.08 -0.16 -0.04 7.28 7.27 3nfuB1 PHE 340 HE2 -0.03 0.04 -0.27 -0.04 7.38 7.08 3nfuB1 PHE 340 HZ -0.04 0.20 -0.25 -0.04 7.32 7.19 3nfuB1 ASP 341 H 0.47 0.12 0.09 -0.55 8.40 8.53 3nfuB1 ASP 341 HA -0.38 0.19 0.40 -0.75 4.63 4.09 3nfuB1 ASP 341 HB2 -0.25 0.03 0.12 -0.04 2.71 2.57 3nfuB1 ASP 341 HB3 -0.51 0.21 0.09 -0.04 2.70 2.45 3nfuB1 ILE 342 H 0.13 0.05 -0.25 -0.55 8.25 7.63 3nfuB1 ILE 342 HA -0.08 0.19 0.59 -0.75 4.18 4.12 3nfuB1 ILE 342 HB 0.08 -0.04 -0.06 -0.04 1.89 1.83 3nfuB1 ILE 342 HG12 -0.01 0.06 -0.14 -0.04 1.49 1.36 3nfuB1 ILE 342 HG13 0.01 -0.14 -0.16 -0.04 1.21 0.88 3nfuB1 ILE 342 HG23 0.03 0.03 -0.33 -0.04 0.93 0.62 3nfuB1 ILE 342 HD13 -0.00 0.03 -0.14 -0.04 0.88 0.73 3nfuB1 SER 343 H 0.15 0.08 -0.20 -0.55 8.46 7.95 3nfuB1 SER 343 HA 0.12 0.07 0.44 -0.75 4.49 4.38 3nfuB1 SER 343 HB2 0.22 0.06 0.01 -0.04 3.95 4.20 3nfuB1 SER 343 HB3 0.11 0.04 -0.06 -0.04 3.93 3.98 3nfuB1 LEU 344 H 0.02 0.26 -0.26 -0.55 8.37 7.83 3nfuB1 LEU 344 HA -0.11 0.04 0.37 -0.75 4.35 3.90 3nfuB1 LEU 344 HB2 -0.28 0.02 0.02 -0.04 1.64 1.36 3nfuB1 LEU 344 HB3 -0.46 0.11 0.07 -0.04 1.64 1.31 3nfuB1 LEU 344 HG -0.24 0.04 -0.18 -0.04 1.64 1.21 3nfuB1 LEU 344 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3nfuB1 LEU 344 HD23 -1.15 -0.00 -0.06 -0.04 0.89 -0.37 3nfuB1 ALA 345 H -0.33 0.26 -0.40 -0.55 8.40 7.38 3nfuB1 ALA 345 HA -0.42 0.11 0.53 -0.75 4.34 3.80 3nfuB1 ALA 345 HB3 -0.44 0.05 0.10 -0.04 1.41 1.08 3nfuB1 MET 346 H -0.06 0.47 -0.00 -0.55 8.47 8.33 3nfuB1 MET 346 HA 0.01 0.03 0.45 -0.75 4.52 4.26 3nfuB1 MET 346 HB2 -0.03 0.04 0.22 -0.04 2.15 2.34 3nfuB1 MET 346 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.87 3nfuB1 MET 346 HG2 -0.00 -0.01 0.08 -0.04 2.63 2.66 3nfuB1 MET 346 HG3 -0.00 0.11 0.04 -0.04 2.56 2.67 3nfuB1 MET 346 HE3 0.04 0.02 0.03 -0.04 2.10 2.14 3nfuB1 MET 347 H -0.05 0.66 -0.11 -0.55 8.47 8.42 3nfuB1 MET 347 HA 0.01 -0.04 0.35 -0.75 4.52 4.09 3nfuB1 MET 347 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 3nfuB1 MET 347 HB3 -0.06 -0.08 0.06 -0.04 2.03 1.92 3nfuB1 MET 347 HG2 -0.04 0.20 0.10 -0.04 2.63 2.85 3nfuB1 MET 347 HG3 0.03 0.04 -0.17 -0.04 2.56 2.43 3nfuB1 MET 347 HE3 -0.40 -0.01 -0.24 -0.04 2.10 1.41 3nfuB1 THR 348 H 0.04 0.35 -0.29 -0.55 8.28 7.83 3nfuB1 THR 348 HA 0.04 0.03 0.31 -0.75 4.39 4.02 3nfuB1 THR 348 HB 0.18 0.12 0.14 -0.04 4.32 4.73 3nfuB1 THR 348 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 3nfuB1 HIS 349 H 0.15 0.50 -0.11 -0.55 8.41 8.40 3nfuB1 HIS 349 HA -0.01 0.06 0.40 -0.75 4.63 4.33 3nfuB1 HIS 349 HB2 -0.02 0.09 0.14 -0.04 3.26 3.43 3nfuB1 HIS 349 HB3 -0.05 -0.09 -0.09 -0.04 3.20 2.92 3nfuB1 HIS 349 HD2 0.08 0.22 0.06 -0.04 6.97 7.30 3nfuB1 HIS 349 HE1 0.04 0.17 0.03 -0.04 7.75 7.95 3nfuB1 VAL 350 H 0.04 0.47 -0.15 -0.55 8.24 8.06 3nfuB1 VAL 350 HA -0.10 0.05 0.45 -0.75 4.13 3.77 3nfuB1 VAL 350 HB 0.05 0.03 0.11 -0.04 2.12 2.27 3nfuB1 VAL 350 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 3nfuB1 VAL 350 HG23 -0.05 -0.00 0.02 -0.04 0.95 0.88 3nfuB1 ALA 351 H 0.02 0.61 -0.11 -0.55 8.40 8.38 3nfuB1 ALA 351 HA -0.62 0.04 0.37 -0.75 4.34 3.37 3nfuB1 ALA 351 HB3 0.17 -0.00 0.03 -0.04 1.41 1.57 3nfuB1 ALA 352 H -0.10 0.34 -0.40 -0.55 8.40 7.69 3nfuB1 ALA 352 HA -0.10 0.04 0.31 -0.75 4.34 3.84 3nfuB1 ALA 352 HB3 -0.10 0.03 0.07 -0.04 1.41 1.36 3nfuB1 ALA 353 H -0.20 0.31 -0.54 -0.55 8.40 7.42 3nfuB1 ALA 353 HA -0.11 0.35 0.70 -0.75 4.34 4.53 3nfuB1 ALA 353 HB3 -0.14 -0.01 -0.00 -0.04 1.41 1.23 3nfuB1 CYS 354 H -0.32 0.36 -0.35 -0.55 8.50 7.64 3nfuB1 CYS 354 HA -0.37 0.03 0.55 -0.75 4.58 4.04 3nfuB1 CYS 354 HB2 -0.63 0.14 0.12 -0.04 2.97 2.55 3nfuB1 CYS 354 HB3 -0.61 0.02 -0.04 -0.04 2.97 2.30 3nfuB1 PRO 355 HA -0.11 0.14 0.47 -0.51 4.44 4.43 3nfuB1 PRO 355 HB2 -0.19 -0.01 -0.01 -0.04 2.28 2.02 3nfuB1 PRO 355 HB3 -0.15 0.05 0.02 -0.04 2.02 1.90 3nfuB1 PRO 355 HG2 -0.08 0.04 0.03 -0.04 2.03 1.99 3nfuB1 PRO 355 HG3 0.12 -0.05 0.06 -0.04 2.03 2.11 3nfuB1 PRO 355 HD2 -0.17 -0.04 -0.00 -0.04 3.68 3.43 3nfuB1 PRO 355 HD3 -0.04 0.30 0.21 -0.04 3.65 4.08 3nfuB1 GLY 356 H -0.10 0.08 0.16 -0.55 8.43 8.03 3nfuB1 GLY 356 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.76 3nfuB1 GLY 356 HA3 -0.05 0.10 0.55 -0.51 4.01 4.11 3nfuB1 GLU 357 H -0.01 0.13 0.19 -0.55 8.60 8.36 3nfuB1 GLU 357 HA -0.00 0.11 0.69 -0.75 4.29 4.34 3nfuB1 GLU 357 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 3nfuB1 GLU 357 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 3nfuB1 GLU 357 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 3nfuB1 GLU 357 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 3nfuB1 ILE 358 H 0.03 0.16 0.18 -0.55 8.25 8.08 3nfuB1 ILE 358 HA 0.12 0.13 0.92 -0.75 4.18 4.59 3nfuB1 ILE 358 HB 0.36 0.10 0.09 -0.04 1.89 2.39 3nfuB1 ILE 358 HG12 0.03 0.06 -0.00 -0.04 1.49 1.53 3nfuB1 ILE 358 HG13 0.09 -0.09 -0.18 -0.04 1.21 0.99 3nfuB1 ILE 358 HG23 0.04 0.00 -0.24 -0.04 0.93 0.69 3nfuB1 ILE 358 HD13 0.10 0.01 -0.04 -0.04 0.88 0.91 3nfuB1 THR 359 H 0.08 0.58 0.16 -0.55 8.28 8.55 3nfuB1 THR 359 HA 0.03 0.13 0.74 -0.75 4.39 4.53 3nfuB1 THR 359 HB -0.05 0.03 -0.11 -0.04 4.32 4.15 3nfuB1 THR 359 HG23 -0.16 0.08 -0.21 -0.04 1.22 0.88 3nfuB1 ALA 360 H 0.03 0.07 0.01 -0.55 8.40 7.97 3nfuB1 ALA 360 HA 0.03 0.20 0.30 -0.75 4.34 4.12 3nfuB1 ALA 360 HB3 -0.01 -0.03 -0.25 -0.04 1.41 1.08 3nfuB1 ILE 361 H 0.04 0.65 0.30 -0.55 8.25 8.68 3nfuB1 ILE 361 HA -0.08 -0.04 0.50 -0.75 4.18 3.80 3nfuB1 ILE 361 HB 0.01 -0.00 0.02 -0.04 1.89 1.87 3nfuB1 ILE 361 HG12 0.07 0.29 0.03 -0.04 1.49 1.85 3nfuB1 ILE 361 HG13 0.05 -0.14 -0.07 -0.04 1.21 1.01 3nfuB1 ILE 361 HG23 0.16 0.02 -0.05 -0.04 0.93 1.02 3nfuB1 ILE 361 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.73 3nfuB1 ASP 362 H -0.10 0.39 0.21 -0.55 8.40 8.36 3nfuB1 ASP 362 HA -0.15 0.05 0.54 -0.75 4.63 4.31 3nfuB1 ASP 362 HB2 -0.05 -0.01 0.00 -0.04 2.71 2.61 3nfuB1 ASP 362 HB3 -0.23 -0.07 -0.08 -0.04 2.70 2.28 3nfuB1 THR 363 H 0.10 0.30 0.12 -0.55 8.28 8.26 3nfuB1 THR 363 HA 0.39 0.06 0.35 -0.75 4.39 4.44 3nfuB1 THR 363 HB 0.20 0.23 -0.16 -0.04 4.32 4.55 3nfuB1 THR 363 HG23 0.17 0.02 -0.09 -0.04 1.22 1.28 3nfuB1 HIS 364 H 0.71 0.21 -0.03 -0.55 8.41 8.74 3nfuB1 HIS 364 HA 0.45 0.25 0.74 -0.75 4.63 5.33 3nfuB1 HIS 364 HB2 0.03 0.02 -0.13 -0.04 3.26 3.14 3nfuB1 HIS 364 HB3 0.04 0.03 0.07 -0.04 3.20 3.29 3nfuB1 HIS 364 HD2 -0.44 0.07 -0.05 -0.04 6.97 6.51 3nfuB1 HIS 364 HE1 0.24 0.28 -0.23 -0.04 7.75 7.99 3nfuB1 TRP 365 H 0.41 0.09 -0.35 -0.55 7.97 7.57 3nfuB1 TRP 365 HA -0.14 0.08 0.16 -0.75 4.62 3.97 3nfuB1 TRP 365 HB2 0.17 -0.03 0.01 -0.04 3.23 3.34 3nfuB1 TRP 365 HB3 0.02 0.06 -0.03 -0.04 3.23 3.24 3nfuB1 TRP 365 HD1 0.05 0.01 -0.13 -0.04 7.22 7.11 3nfuB1 TRP 365 HE1 0.15 0.10 -0.02 -0.04 10.20 10.38 3nfuB1 TRP 365 HE3 -0.17 0.01 -0.12 -0.04 7.59 7.26 3nfuB1 TRP 365 HZ2 0.14 0.08 0.04 -0.04 7.44 7.66 3nfuB1 TRP 365 HZ3 0.09 -0.10 -0.13 -0.04 7.13 6.94 3nfuB1 TRP 365 HH2 0.19 0.06 -0.01 -0.04 7.19 7.39 3nfuB1 ILE 366 H -0.11 0.12 -0.31 -0.55 8.25 7.39 3nfuB1 ILE 366 HA -0.33 0.08 0.36 -0.75 4.18 3.54 3nfuB1 ILE 366 HB -0.73 0.05 0.06 -0.04 1.89 1.23 3nfuB1 ILE 366 HG12 -0.38 -0.06 -0.03 -0.04 1.49 0.98 3nfuB1 ILE 366 HG13 -1.28 0.09 -0.16 -0.04 1.21 -0.18 3nfuB1 ILE 366 HG23 -0.79 -0.01 -0.01 -0.04 0.93 0.09 3nfuB1 ILE 366 HD13 -0.51 0.05 -0.09 -0.04 0.88 0.29 3nfuB1 TRP 367 H -0.11 0.45 -0.26 -0.55 7.97 7.50 3nfuB1 TRP 367 HA -0.01 0.16 0.62 -0.75 4.62 4.63 3nfuB1 TRP 367 HB2 -0.16 0.02 0.08 -0.04 3.23 3.12 3nfuB1 TRP 367 HB3 -0.15 -0.06 0.11 -0.04 3.23 3.09 3nfuB1 TRP 367 HD1 -0.06 -0.10 0.13 -0.04 7.22 7.15 3nfuB1 TRP 367 HE1 0.05 0.24 0.07 -0.04 10.20 10.52 3nfuB1 TRP 367 HE3 -0.22 0.07 0.06 -0.04 7.59 7.46 3nfuB1 TRP 367 HZ2 0.30 -0.05 0.14 -0.04 7.44 7.79 3nfuB1 TRP 367 HZ3 -0.29 0.12 0.05 -0.04 7.13 6.97 3nfuB1 TRP 367 HH2 0.11 0.02 0.02 -0.04 7.19 7.30 3nfuB1 GLN 368 H -0.31 0.25 -0.15 -0.55 8.47 7.71 3nfuB1 GLN 368 HA -0.16 0.27 0.77 -0.75 4.36 4.48 3nfuB1 GLN 368 HB2 -0.47 -0.05 0.04 -0.04 2.15 1.63 3nfuB1 GLN 368 HB3 -0.48 -0.11 0.02 -0.04 2.02 1.41 3nfuB1 GLN 368 HG2 -0.64 -0.06 -0.12 -0.04 2.40 1.54 3nfuB1 GLN 368 HG3 -0.17 0.15 -0.00 -0.04 2.39 2.33 3nfuB1 GLN 368 HE21 -0.14 -0.16 -0.06 -0.04 6.97 6.57 3nfuB1 GLN 368 HE22 -0.08 0.64 0.12 -0.04 7.69 8.33 3nfuB1 ASP 369 H -0.59 0.26 -0.11 -0.55 8.40 7.40 3nfuB1 ASP 369 HA -0.82 -0.05 0.44 -0.75 4.63 3.45 3nfuB1 ASP 369 HB2 -0.43 0.02 0.07 -0.04 2.71 2.33 3nfuB1 ASP 369 HB3 0.02 0.07 0.05 -0.04 2.70 2.79 3nfuB1 GLY 370 H 0.04 0.13 0.19 -0.55 8.43 8.24 3nfuB1 GLY 370 HA2 0.09 -0.03 0.38 -0.51 4.01 3.93 3nfuB1 GLY 370 HA3 0.05 0.20 0.75 -0.51 4.01 4.50 3nfuB1 GLN 371 H -0.04 0.56 0.12 -0.55 8.47 8.56 3nfuB1 GLN 371 HA 0.19 0.17 0.90 -0.75 4.36 4.86 3nfuB1 GLN 371 HB2 0.11 0.08 0.11 -0.04 2.15 2.41 3nfuB1 GLN 371 HB3 0.37 -0.12 0.11 -0.04 2.02 2.35 3nfuB1 GLN 371 HG2 0.14 0.01 0.01 -0.04 2.40 2.53 3nfuB1 GLN 371 HG3 0.07 0.07 -0.18 -0.04 2.39 2.31 3nfuB1 GLN 371 HE21 0.13 0.35 0.14 -0.04 6.97 7.54 3nfuB1 GLN 371 HE22 0.07 0.09 -0.03 -0.04 7.69 7.78 3nfuB1 ARG 372 H 0.31 0.35 0.21 -0.55 8.46 8.78 3nfuB1 ARG 372 HA 0.52 -0.12 0.42 -0.75 4.34 4.41 3nfuB1 ARG 372 HB2 0.22 -0.08 0.11 -0.04 1.90 2.12 3nfuB1 ARG 372 HB3 0.35 0.19 0.04 -0.04 1.80 2.34 3nfuB1 ARG 372 HG2 0.19 -0.00 -0.19 -0.04 1.67 1.63 3nfuB1 ARG 372 HG3 0.15 -0.05 -0.12 -0.04 1.67 1.60 3nfuB1 ARG 372 HD2 0.14 0.17 -0.06 -0.04 3.22 3.43 3nfuB1 ARG 372 HD3 0.18 0.00 -0.09 -0.04 3.22 3.27 3nfuB1 ILE 373 H 0.19 -0.10 0.17 -0.55 8.25 7.95 3nfuB1 ILE 373 HA -0.00 0.24 0.57 -0.75 4.18 4.23 3nfuB1 ILE 373 HB -0.14 0.01 0.09 -0.04 1.89 1.81 3nfuB1 ILE 373 HG12 -0.02 -0.19 0.01 -0.04 1.49 1.24 3nfuB1 ILE 373 HG13 -0.04 0.00 -0.19 -0.04 1.21 0.94 3nfuB1 ILE 373 HG23 -0.49 0.04 -0.22 -0.04 0.93 0.23 3nfuB1 ILE 373 HD13 -0.32 0.01 -0.08 -0.04 0.88 0.45 3nfuB1 THR 374 H 0.10 -0.05 0.12 -0.55 8.28 7.90 3nfuB1 THR 374 HA 0.03 0.15 0.99 -0.75 4.39 4.81 3nfuB1 THR 374 HB 0.03 0.02 -0.00 -0.04 4.32 4.32 3nfuB1 THR 374 HG23 -0.01 -0.03 -0.25 -0.04 1.22 0.89 3nfuB1 ARG 375 H 0.05 0.69 0.21 -0.55 8.46 8.86 3nfuB1 ARG 375 HA 0.06 0.06 0.45 -0.75 4.34 4.16 3nfuB1 ARG 375 HB2 0.05 -0.05 0.11 -0.04 1.90 1.97 3nfuB1 ARG 375 HB3 0.05 0.05 -0.01 -0.04 1.80 1.86 3nfuB1 ARG 375 HG2 0.04 -0.07 -0.06 -0.04 1.67 1.54 3nfuB1 ARG 375 HG3 0.03 0.09 -0.20 -0.04 1.67 1.56 3nfuB1 ARG 375 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 3nfuB1 ARG 375 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 3nfuB1 GLU 376 H 0.08 -0.02 -0.16 -0.55 8.60 7.95 3nfuB1 GLU 376 HA 0.11 0.28 0.84 -0.75 4.29 4.77 3nfuB1 GLU 376 HB2 0.09 -0.09 0.05 -0.04 2.09 2.10 3nfuB1 GLU 376 HB3 0.10 0.07 0.02 -0.04 1.99 2.15 3nfuB1 GLU 376 HG2 0.07 0.06 -0.01 -0.04 2.34 2.42 3nfuB1 GLU 376 HG3 0.07 0.06 -0.38 -0.04 2.34 2.04 3nfuB1 PRO 377 HA -0.00 -0.10 0.36 -0.51 4.44 4.18 3nfuB1 PRO 377 HB2 0.20 0.18 -0.01 -0.04 2.28 2.62 3nfuB1 PRO 377 HB3 0.09 -0.17 0.12 -0.04 2.02 2.03 3nfuB1 PRO 377 HG2 0.29 0.09 0.03 -0.04 2.03 2.40 3nfuB1 PRO 377 HG3 0.32 0.04 0.04 -0.04 2.03 2.40 3nfuB1 PRO 377 HD2 0.15 0.21 0.09 -0.04 3.68 4.09 3nfuB1 PRO 377 HD3 0.15 0.14 -0.23 -0.04 3.65 3.66 3nfuB1 PHE 378 H -0.02 -0.02 0.16 -0.55 8.34 7.91 3nfuB1 PHE 378 HA -0.03 0.11 0.45 -0.75 4.62 4.39 3nfuB1 PHE 378 HB2 -0.19 -0.12 0.01 -0.04 3.15 2.81 3nfuB1 PHE 378 HB3 -0.08 0.04 0.01 -0.04 3.06 2.98 3nfuB1 PHE 378 HD2 -0.05 -0.00 -0.01 -0.04 7.28 7.18 3nfuB1 PHE 378 HE2 -0.02 0.07 0.06 -0.04 7.38 7.45 3nfuB1 PHE 378 HZ 0.09 0.22 0.10 -0.04 7.32 7.69 3nfuB1 GLN 379 H 0.05 0.16 0.21 -0.55 8.47 8.34 3nfuB1 GLN 379 HA 0.19 0.16 0.94 -0.75 4.36 4.89 3nfuB1 GLN 379 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 3nfuB1 GLN 379 HB3 0.07 0.06 -0.08 -0.04 2.02 2.03 3nfuB1 GLN 379 HG2 0.17 0.01 -0.09 -0.04 2.40 2.45 3nfuB1 GLN 379 HG3 0.12 0.14 -0.17 -0.04 2.39 2.43 3nfuB1 GLN 379 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 3nfuB1 GLN 379 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.71 3nfuB1 ILE 380 H 0.23 0.15 0.07 -0.55 8.25 8.16 3nfuB1 ILE 380 HA 0.04 0.31 0.68 -0.75 4.18 4.46 3nfuB1 ILE 380 HB 0.18 -0.03 0.10 -0.04 1.89 2.11 3nfuB1 ILE 380 HG12 0.11 0.06 -0.22 -0.04 1.49 1.40 3nfuB1 ILE 380 HG13 0.19 -0.03 -0.15 -0.04 1.21 1.18 3nfuB1 ILE 380 HG23 -0.15 0.02 -0.29 -0.04 0.93 0.47 3nfuB1 ILE 380 HD13 0.16 -0.02 -0.13 -0.04 0.88 0.86 3nfuB1 ARG 381 H -0.03 0.72 0.29 -0.55 8.46 8.88 3nfuB1 ARG 381 HA -0.11 0.00 0.85 -0.75 4.34 4.33 3nfuB1 ARG 381 HB2 -0.07 0.03 0.07 -0.04 1.90 1.88 3nfuB1 ARG 381 HB3 -0.03 0.00 -0.24 -0.04 1.80 1.49 3nfuB1 ARG 381 HG2 -0.05 0.00 0.02 -0.04 1.67 1.60 3nfuB1 ARG 381 HG3 -0.05 0.01 -0.19 -0.04 1.67 1.40 3nfuB1 ARG 381 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 3nfuB1 ARG 381 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.10 3nfuB1 ASP 382 H -0.15 0.24 0.05 -0.55 8.40 8.00 3nfuB1 ASP 382 HA -0.11 0.09 0.39 -0.75 4.63 4.25 3nfuB1 ASP 382 HB2 -0.05 0.06 -0.10 -0.04 2.71 2.58 3nfuB1 ASP 382 HB3 -0.03 0.02 0.26 -0.04 2.70 2.90 3nfuB1 GLY 383 H -0.21 0.49 -0.26 -0.55 8.43 7.91 3nfuB1 GLY 383 HA2 -0.14 -0.05 0.04 -0.51 4.01 3.35 3nfuB1 GLY 383 HA3 0.00 -0.01 0.36 -0.51 4.01 3.86 3nfuB1 LYS 384 H -0.05 0.21 -0.39 -0.55 8.42 7.63 3nfuB1 LYS 384 HA 0.02 0.23 1.00 -0.75 4.32 4.81 3nfuB1 LYS 384 HB2 -0.03 0.21 -0.06 -0.04 1.87 1.95 3nfuB1 LYS 384 HB3 -0.02 -0.05 -0.21 -0.04 1.79 1.47 3nfuB1 LYS 384 HG2 -0.00 -0.07 -0.33 -0.04 1.46 1.02 3nfuB1 LYS 384 HG3 -0.00 0.06 -0.42 -0.04 1.46 1.05 3nfuB1 LYS 384 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 3nfuB1 LYS 384 HD3 -0.02 -0.07 -0.13 -0.04 1.68 1.42 3nfuB1 LYS 384 HE2 -0.00 -0.04 -0.07 -0.04 2.99 2.84 3nfuB1 LYS 384 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 3nfuB1 LEU 385 H 0.01 0.78 0.32 -0.55 8.37 8.93 3nfuB1 LEU 385 HA -0.01 0.24 0.91 -0.75 4.35 4.73 3nfuB1 LEU 385 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 3nfuB1 LEU 385 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 3nfuB1 LEU 385 HG 0.07 -0.03 -0.29 -0.04 1.64 1.34 3nfuB1 LEU 385 HD13 0.09 0.00 -0.15 -0.04 0.93 0.82 3nfuB1 LEU 385 HD23 0.11 0.00 -0.24 -0.04 0.89 0.73 3nfuB1 THR 386 H -0.14 0.15 0.18 -0.55 8.28 7.92 3nfuB1 THR 386 HA -0.11 0.00 0.89 -0.75 4.39 4.41 3nfuB1 THR 386 HB -0.16 0.00 -0.02 -0.04 4.32 4.10 3nfuB1 THR 386 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.09 3nfuB1 VAL 387 H -0.14 0.72 0.22 -0.55 8.24 8.49 3nfuB1 VAL 387 HA -0.26 0.08 0.71 -0.75 4.13 3.91 3nfuB1 VAL 387 HB -0.13 0.03 0.14 -0.04 2.12 2.13 3nfuB1 VAL 387 HG13 -0.26 0.03 -0.10 -0.04 0.97 0.60 3nfuB1 VAL 387 HG23 -0.11 0.01 -0.30 -0.04 0.95 0.50 3nfuB1 PRO 388 HA -0.11 0.01 0.36 -0.51 4.44 4.19 3nfuB1 PRO 388 HB2 0.08 0.09 -0.03 -0.04 2.28 2.39 3nfuB1 PRO 388 HB3 -0.03 -0.04 0.13 -0.04 2.02 2.04 3nfuB1 PRO 388 HG2 0.14 0.12 0.13 -0.04 2.03 2.38 3nfuB1 PRO 388 HG3 -0.45 0.02 0.08 -0.04 2.03 1.64 3nfuB1 PRO 388 HD2 -0.19 0.07 0.19 -0.04 3.68 3.71 3nfuB1 PRO 388 HD3 -0.40 0.28 0.36 -0.04 3.65 3.85 3nfuB1 LYS 389 H -0.03 0.07 0.19 -0.55 8.42 8.09 3nfuB1 LYS 389 HA -0.00 0.21 0.81 -0.75 4.32 4.59 3nfuB1 LYS 389 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 3nfuB1 LYS 389 HB3 -0.01 0.03 0.14 -0.04 1.79 1.91 3nfuB1 LYS 389 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 3nfuB1 LYS 389 HG3 -0.04 0.04 -0.04 -0.04 1.46 1.38 3nfuB1 LYS 389 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 3nfuB1 LYS 389 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 3nfuB1 LYS 389 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 3nfuB1 LYS 389 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 3nfuB1 THR 390 H 0.02 -0.10 -0.06 -0.55 8.28 7.58 3nfuB1 THR 390 HA 0.02 0.14 0.50 -0.75 4.39 4.30 3nfuB1 THR 390 HB 0.04 0.08 0.01 -0.04 4.32 4.41 3nfuB1 THR 390 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 3nfuB1 PRO 391 HA 0.02 0.10 -0.32 -0.51 4.44 3.73 3nfuB1 PRO 391 HB2 0.02 -0.08 -0.10 -0.04 2.28 2.08 3nfuB1 PRO 391 HB3 0.01 0.10 -0.05 -0.04 2.02 2.03 3nfuB1 PRO 391 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 3nfuB1 PRO 391 HG3 0.01 0.15 -0.03 -0.04 2.03 2.13 3nfuB1 PRO 391 HD2 0.03 0.01 0.13 -0.04 3.68 3.81 3nfuB1 PRO 391 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 3nfuB1 GLY 392 H 0.00 0.77 0.08 -0.55 8.43 8.74 3nfuB1 GLY 392 HA2 -0.01 0.06 0.44 -0.51 4.01 4.00 3nfuB1 GLY 392 HA3 0.01 0.07 0.58 -0.51 4.01 4.16 3nfuB1 LEU 393 H -0.03 0.12 0.28 -0.55 8.37 8.19 3nfuB1 LEU 393 HA -0.47 0.08 0.55 -0.75 4.35 3.76 3nfuB1 LEU 393 HB2 -0.02 -0.03 0.18 -0.04 1.64 1.72 3nfuB1 LEU 393 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 3nfuB1 LEU 393 HG -0.09 -0.01 0.09 -0.04 1.64 1.60 3nfuB1 LEU 393 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 3nfuB1 LEU 393 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 3nfuB1 GLY 394 H 0.06 0.20 -0.21 -0.55 8.43 7.93 3nfuB1 GLY 394 HA2 0.10 0.10 0.15 -0.51 4.01 3.85 3nfuB1 GLY 394 HA3 0.21 0.10 0.38 -0.51 4.01 4.19 3nfuB1 ILE 395 H 0.07 0.05 -0.05 -0.55 8.25 7.78 3nfuB1 ILE 395 HA 0.12 0.26 0.85 -0.75 4.18 4.65 3nfuB1 ILE 395 HB 0.00 -0.13 -0.05 -0.04 1.89 1.67 3nfuB1 ILE 395 HG12 0.01 -0.05 -0.09 -0.04 1.49 1.32 3nfuB1 ILE 395 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 3nfuB1 ILE 395 HG23 -0.04 0.07 -0.23 -0.04 0.93 0.68 3nfuB1 ILE 395 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 3nfuB1 GLU 396 H 0.05 0.12 0.11 -0.55 8.60 8.33 3nfuB1 GLU 396 HA 0.03 0.22 0.95 -0.75 4.29 4.73 3nfuB1 GLU 396 HB2 0.05 -0.04 0.07 -0.04 2.09 2.12 3nfuB1 GLU 396 HB3 0.03 0.05 -0.05 -0.04 1.99 1.97 3nfuB1 GLU 396 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 3nfuB1 GLU 396 HG3 0.04 0.04 -0.15 -0.04 2.34 2.23 3nfuB1 LEU 397 H 0.01 0.21 0.06 -0.55 8.37 8.11 3nfuB1 LEU 397 HA 0.00 0.05 0.53 -0.75 4.35 4.18 3nfuB1 LEU 397 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 3nfuB1 LEU 397 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 3nfuB1 LEU 397 HG -0.02 -0.02 -0.36 -0.04 1.64 1.20 3nfuB1 LEU 397 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 3nfuB1 LEU 397 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 3nfuB1 ASP 398 H 0.01 0.76 0.29 -0.55 8.40 8.90 3nfuB1 ASP 398 HA 0.02 0.16 0.77 -0.75 4.63 4.82 3nfuB1 ASP 398 HB2 0.04 0.06 -0.42 -0.04 2.71 2.34 3nfuB1 ASP 398 HB3 0.02 -0.03 -0.09 -0.04 2.70 2.57 3nfuB1 ASP 399 H 0.00 0.31 0.04 -0.55 8.40 8.21 3nfuB1 ASP 399 HA -0.02 0.06 0.24 -0.75 4.63 4.15 3nfuB1 ASP 399 HB2 0.00 0.01 0.08 -0.04 2.71 2.76 3nfuB1 ASP 399 HB3 -0.01 0.05 0.02 -0.04 2.70 2.71 3nfuB1 ASP 400 H 0.01 0.11 -0.16 -0.55 8.40 7.81 3nfuB1 ASP 400 HA 0.01 0.10 0.44 -0.75 4.63 4.43 3nfuB1 ASP 400 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 3nfuB1 ASP 400 HB3 0.02 0.08 -0.04 -0.04 2.70 2.72 3nfuB1 LYS 401 H 0.01 0.08 -0.21 -0.55 8.42 7.75 3nfuB1 LYS 401 HA 0.02 0.10 0.52 -0.75 4.32 4.21 3nfuB1 LYS 401 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 3nfuB1 LYS 401 HB3 0.03 0.24 0.18 -0.04 1.79 2.20 3nfuB1 LYS 401 HG2 0.04 -0.10 -0.01 -0.04 1.46 1.35 3nfuB1 LYS 401 HG3 0.07 0.05 -0.07 -0.04 1.46 1.47 3nfuB1 LYS 401 HD2 0.10 0.12 0.12 -0.04 1.69 1.98 3nfuB1 LYS 401 HD3 0.06 -0.05 0.07 -0.04 1.68 1.72 3nfuB1 LYS 401 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.95 3nfuB1 LYS 401 HE3 0.08 0.03 -0.00 -0.04 2.99 3.06 3nfuB1 LEU 402 H -0.03 0.65 -0.04 -0.55 8.37 8.41 3nfuB1 LEU 402 HA -0.12 0.00 0.51 -0.75 4.35 3.99 3nfuB1 LEU 402 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 3nfuB1 LEU 402 HB3 -0.04 0.11 0.10 -0.04 1.64 1.76 3nfuB1 LEU 402 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 3nfuB1 LEU 402 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 3nfuB1 LEU 402 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 3nfuB1 MET 403 H -0.01 0.53 -0.11 -0.55 8.47 8.33 3nfuB1 MET 403 HA 0.04 0.00 0.45 -0.75 4.52 4.26 3nfuB1 MET 403 HB2 0.00 0.08 0.16 -0.04 2.15 2.34 3nfuB1 MET 403 HB3 0.02 0.00 0.15 -0.04 2.03 2.15 3nfuB1 MET 403 HG2 0.02 -0.00 0.01 -0.04 2.63 2.62 3nfuB1 MET 403 HG3 0.04 0.00 -0.04 -0.04 2.56 2.53 3nfuB1 MET 403 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.97 3nfuB1 GLU 404 H 0.01 0.53 -0.10 -0.55 8.60 8.50 3nfuB1 GLU 404 HA 0.02 0.04 0.47 -0.75 4.29 4.06 3nfuB1 GLU 404 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 3nfuB1 GLU 404 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 3nfuB1 GLU 404 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3nfuB1 GLU 404 HG3 0.02 0.11 0.11 -0.04 2.34 2.54 3nfuB1 ALA 405 H -0.01 0.38 -0.19 -0.55 8.40 8.04 3nfuB1 ALA 405 HA 0.04 0.17 0.67 -0.75 4.34 4.46 3nfuB1 ALA 405 HB3 -0.11 0.00 0.15 -0.04 1.41 1.41 3nfuB1 HIS 406 H 0.08 0.49 -0.03 -0.55 8.41 8.41 3nfuB1 HIS 406 HA -0.01 0.21 0.68 -0.75 4.63 4.76 3nfuB1 HIS 406 HB2 -0.05 -0.01 0.14 -0.04 3.26 3.30 3nfuB1 HIS 406 HB3 -0.02 0.06 0.24 -0.04 3.20 3.44 3nfuB1 HIS 406 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 3nfuB1 HIS 406 HE1 0.01 -0.02 0.07 -0.04 7.75 7.77 3nfuB1 GLU 407 H 0.04 0.55 -0.06 -0.55 8.60 8.58 3nfuB1 GLU 407 HA -0.13 0.02 0.43 -0.75 4.29 3.85 3nfuB1 GLU 407 HB2 -0.00 0.06 0.21 -0.04 2.09 2.32 3nfuB1 GLU 407 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.91 3nfuB1 GLU 407 HG2 0.04 0.05 0.06 -0.04 2.34 2.44 3nfuB1 GLU 407 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 3nfuB1 THR 408 H -0.01 0.50 -0.14 -0.55 8.28 8.08 3nfuB1 THR 408 HA -0.07 0.01 0.47 -0.75 4.39 4.05 3nfuB1 THR 408 HB 0.02 0.14 0.25 -0.04 4.32 4.69 3nfuB1 THR 408 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 3nfuB1 TYR 409 H 0.05 0.46 -0.17 -0.55 8.29 8.08 3nfuB1 TYR 409 HA -0.15 -0.04 0.34 -0.75 4.56 3.95 3nfuB1 TYR 409 HB2 -0.07 -0.21 -0.26 -0.04 3.06 2.49 3nfuB1 TYR 409 HB3 -0.13 0.25 0.10 -0.04 2.98 3.15 3nfuB1 TYR 409 HD2 -0.11 0.02 -0.20 -0.04 7.15 6.82 3nfuB1 TYR 409 HE2 -0.03 -0.07 -0.10 -0.04 6.85 6.61 3nfuB1 LYS 410 H -0.14 0.56 -0.03 -0.55 8.42 8.26 3nfuB1 LYS 410 HA -0.23 0.00 0.38 -0.75 4.32 3.72 3nfuB1 LYS 410 HB2 -0.20 0.04 0.17 -0.04 1.87 1.84 3nfuB1 LYS 410 HB3 -0.14 -0.04 -0.01 -0.04 1.79 1.56 3nfuB1 LYS 410 HG2 -0.10 -0.03 0.05 -0.04 1.46 1.34 3nfuB1 LYS 410 HG3 -0.35 0.03 0.03 -0.04 1.46 1.13 3nfuB1 LYS 410 HD2 -0.21 -0.03 -0.03 -0.04 1.69 1.38 3nfuB1 LYS 410 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.55 3nfuB1 LYS 410 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3nfuB1 LYS 410 HE3 0.07 0.00 0.00 -0.04 2.99 3.03 3nfuB1 ARG 411 H -0.18 0.35 -0.39 -0.55 8.46 7.70 3nfuB1 ARG 411 HA -0.15 -0.04 0.35 -0.75 4.34 3.75 3nfuB1 ARG 411 HB2 -0.13 0.16 0.16 -0.04 1.90 2.06 3nfuB1 ARG 411 HB3 -0.18 -0.00 0.01 -0.04 1.80 1.59 3nfuB1 ARG 411 HG2 -0.12 -0.03 0.05 -0.04 1.67 1.53 3nfuB1 ARG 411 HG3 -0.09 -0.04 0.01 -0.04 1.67 1.50 3nfuB1 ARG 411 HD2 -0.11 -0.03 -0.03 -0.04 3.22 3.01 3nfuB1 ARG 411 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.04 3nfuB1 LEU 412 H -0.34 0.36 -0.14 -0.55 8.37 7.71 3nfuB1 LEU 412 HA -0.46 0.01 0.57 -0.75 4.35 3.72 3nfuB1 LEU 412 HB2 -0.55 0.14 0.07 -0.04 1.64 1.26 3nfuB1 LEU 412 HB3 -0.84 -0.21 0.11 -0.04 1.64 0.67 3nfuB1 LEU 412 HG -0.39 0.28 0.07 -0.04 1.64 1.55 3nfuB1 LEU 412 HD13 -0.49 -0.04 -0.10 -0.04 0.93 0.27 3nfuB1 LEU 412 HD23 -1.00 -0.02 -0.03 -0.04 0.89 -0.20 3nfuB1 ASP 413 H -0.39 0.05 0.17 -0.55 8.40 7.68 3nfuB1 ASP 413 HA -0.20 0.20 0.52 -0.75 4.63 4.40 3nfuB1 ASP 413 HB2 -0.18 -0.06 0.13 -0.04 2.71 2.56 3nfuB1 ASP 413 HB3 -0.11 -0.05 0.06 -0.04 2.70 2.56 3nfuB1 VAL 414 H -0.37 0.08 -0.36 -0.55 8.24 7.05 3nfuB1 VAL 414 HA -0.09 0.13 0.23 -0.75 4.13 3.64 3nfuB1 VAL 414 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 3nfuB1 VAL 414 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3nfuB1 VAL 414 HG23 -0.12 -0.00 -0.13 -0.04 0.95 0.66 3nfuB1 THR 415 H 0.00 -0.01 0.20 -0.55 8.28 7.92 3nfuB1 THR 415 HA 0.13 0.29 0.83 -0.75 4.39 4.88 3nfuB1 THR 415 HB 0.09 -0.16 0.06 -0.04 4.32 4.27 3nfuB1 THR 415 HG23 0.02 0.06 -0.15 -0.04 1.22 1.10 3nfuB1 GLN 416 H 0.06 0.09 0.19 -0.55 8.47 8.26 3nfuB1 GLN 416 HA 0.06 0.25 0.60 -0.75 4.36 4.51 3nfuB1 GLN 416 HB2 0.06 0.02 0.22 -0.04 2.15 2.41 3nfuB1 GLN 416 HB3 0.06 -0.08 0.01 -0.04 2.02 1.97 3nfuB1 GLN 416 HG2 0.06 -0.10 0.02 -0.04 2.40 2.33 3nfuB1 GLN 416 HG3 0.07 0.20 -0.20 -0.04 2.39 2.42 3nfuB1 GLN 416 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 3nfuB1 GLN 416 HE22 0.08 0.08 0.01 -0.04 7.69 7.82 3nfuB1 ARG 417 H -0.03 0.15 0.18 -0.55 8.46 8.21 3nfuB1 ARG 417 HA -0.04 0.07 0.48 -0.75 4.34 4.09 3nfuB1 ARG 417 HB2 -0.29 0.03 0.16 -0.04 1.90 1.75 3nfuB1 ARG 417 HB3 -0.45 -0.00 0.14 -0.04 1.80 1.45 3nfuB1 ARG 417 HG2 -0.49 -0.08 -0.21 -0.04 1.67 0.85 3nfuB1 ARG 417 HG3 -0.35 0.03 0.01 -0.04 1.67 1.32 3nfuB1 ARG 417 HD2 -0.63 0.03 0.02 -0.04 3.22 2.61 3nfuB1 ARG 417 HD3 -1.80 -0.02 -0.01 -0.04 3.22 1.35 3nfuB1 ASN 418 H -0.02 0.22 0.17 -0.55 8.53 8.35 3nfuB1 ASN 418 HA 0.09 0.09 0.58 -0.75 4.76 4.77 3nfuB1 ASN 418 HB2 0.09 0.14 0.05 -0.04 2.88 3.12 3nfuB1 ASN 418 HB3 0.09 0.04 0.18 -0.04 2.79 3.07 3nfuB1 ASN 418 HD21 0.10 0.04 0.03 -0.04 7.03 7.16 3nfuB1 ASN 418 HD22 0.09 0.09 0.06 -0.04 7.74 7.94 3nfuB1 ASP 419 H 0.11 0.19 0.04 -0.55 8.40 8.19 3nfuB1 ASP 419 HA -0.03 0.36 0.58 -0.75 4.63 4.78 3nfuB1 ASP 419 HB2 0.17 0.12 -0.17 -0.04 2.71 2.79 3nfuB1 ASP 419 HB3 0.07 -0.14 -0.32 -0.04 2.70 2.27 3nfuB1 ALA 420 H 0.15 0.02 -0.18 -0.55 8.40 7.84 3nfuB1 ALA 420 HA 0.29 0.17 0.51 -0.75 4.34 4.56 3nfuB1 ALA 420 HB3 0.33 0.04 0.07 -0.04 1.41 1.80 3nfuB1 MET 421 H 0.08 0.11 -0.17 -0.55 8.47 7.95 3nfuB1 MET 421 HA 0.08 0.08 0.29 -0.75 4.52 4.22 3nfuB1 MET 421 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 3nfuB1 MET 421 HB3 0.02 0.06 0.12 -0.04 2.03 2.19 3nfuB1 MET 421 HG2 0.10 0.01 0.04 -0.04 2.63 2.73 3nfuB1 MET 421 HG3 0.13 0.00 0.02 -0.04 2.56 2.68 3nfuB1 MET 421 HE3 -0.13 -0.00 0.00 -0.04 2.10 1.93 3nfuB1 ALA 422 H -0.03 0.20 -0.20 -0.55 8.40 7.83 3nfuB1 ALA 422 HA 0.17 0.08 0.40 -0.75 4.34 4.23 3nfuB1 ALA 422 HB3 -0.21 0.03 -0.04 -0.04 1.41 1.15 3nfuB1 MET 423 H -0.09 0.25 -0.36 -0.55 8.47 7.73 3nfuB1 MET 423 HA -0.14 0.03 0.38 -0.75 4.52 4.04 3nfuB1 MET 423 HB2 -0.46 0.22 0.13 -0.04 2.15 2.00 3nfuB1 MET 423 HB3 -1.07 0.02 0.02 -0.04 2.03 0.95 3nfuB1 MET 423 HG2 -0.63 0.03 0.13 -0.04 2.63 2.12 3nfuB1 MET 423 HG3 -2.44 0.05 0.00 -0.04 2.56 0.14 3nfuB1 MET 423 HE3 -0.61 0.01 -0.09 -0.04 2.10 1.37 3nfuB1 GLN 424 H 0.03 0.35 -0.22 -0.55 8.47 8.08 3nfuB1 GLN 424 HA 0.07 0.16 0.36 -0.75 4.36 4.19 3nfuB1 GLN 424 HB2 -0.23 0.09 0.01 -0.04 2.15 1.98 3nfuB1 GLN 424 HB3 -0.08 -0.10 0.10 -0.04 2.02 1.89 3nfuB1 GLN 424 HG2 0.06 0.17 0.11 -0.04 2.40 2.70 3nfuB1 GLN 424 HG3 0.01 -0.06 0.05 -0.04 2.39 2.34 3nfuB1 GLN 424 HE21 0.31 0.49 -0.01 -0.04 6.97 7.72 3nfuB1 GLN 424 HE22 0.26 0.16 -0.06 -0.04 7.69 8.00 3nfuB1 TYR 425 H 0.14 0.28 -0.46 -0.55 8.29 7.71 3nfuB1 TYR 425 HA 0.04 0.07 0.52 -0.75 4.56 4.44 3nfuB1 TYR 425 HB2 0.06 0.17 0.05 -0.04 3.06 3.29 3nfuB1 TYR 425 HB3 0.06 0.15 -0.02 -0.04 2.98 3.13 3nfuB1 TYR 425 HD2 -0.01 0.16 0.14 -0.04 7.15 7.41 3nfuB1 TYR 425 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 3nfuB1 LEU 426 H 0.10 0.29 -0.30 -0.55 8.37 7.91 3nfuB1 LEU 426 HA 0.07 0.15 0.84 -0.75 4.35 4.65 3nfuB1 LEU 426 HB2 -0.03 0.06 0.10 -0.04 1.64 1.72 3nfuB1 LEU 426 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 3nfuB1 LEU 426 HG 0.20 0.06 -0.08 -0.04 1.64 1.78 3nfuB1 LEU 426 HD13 -0.24 -0.03 -0.07 -0.04 0.93 0.55 3nfuB1 LEU 426 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 3nfuB1 ILE 427 H 0.05 0.78 0.11 -0.55 8.25 8.64 3nfuB1 ILE 427 HA 0.10 0.17 0.79 -0.75 4.18 4.49 3nfuB1 ILE 427 HB 0.35 -0.09 0.12 -0.04 1.89 2.24 3nfuB1 ILE 427 HG12 0.05 -0.11 -0.22 -0.04 1.49 1.16 3nfuB1 ILE 427 HG13 0.31 0.09 -0.03 -0.04 1.21 1.54 3nfuB1 ILE 427 HG23 0.24 0.01 -0.11 -0.04 0.93 1.03 3nfuB1 ILE 427 HD13 0.10 0.04 -0.09 -0.04 0.88 0.90 3nfuB1 PRO 428 HA 0.04 0.05 0.63 -0.51 4.44 4.65 3nfuB1 PRO 428 HB2 0.03 -0.03 0.06 -0.04 2.28 2.30 3nfuB1 PRO 428 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 3nfuB1 PRO 428 HG2 0.03 -0.02 0.06 -0.04 2.03 2.05 3nfuB1 PRO 428 HG3 0.02 0.15 0.03 -0.04 2.03 2.18 3nfuB1 PRO 428 HD2 0.06 0.03 0.14 -0.04 3.68 3.87 3nfuB1 PRO 428 HD3 0.05 0.25 -0.20 -0.04 3.65 3.72 3nfuB1 GLY 429 H 0.07 0.11 0.22 -0.55 8.43 8.29 3nfuB1 GLY 429 HA2 0.06 -0.03 0.34 -0.51 4.01 3.87 3nfuB1 GLY 429 HA3 0.06 0.11 0.53 -0.51 4.01 4.20 3nfuB1 TRP 430 H 0.29 0.41 -0.27 -0.55 7.97 7.85 3nfuB1 TRP 430 HA 0.03 -0.01 0.25 -0.75 4.62 4.14 3nfuB1 TRP 430 HB2 0.05 0.30 0.04 -0.04 3.23 3.57 3nfuB1 TRP 430 HB3 0.06 -0.13 -0.05 -0.04 3.23 3.07 3nfuB1 TRP 430 HD1 0.05 -0.01 0.02 -0.04 7.22 7.23 3nfuB1 TRP 430 HE1 0.06 0.55 0.18 -0.04 10.20 10.94 3nfuB1 TRP 430 HE3 0.10 -0.05 -0.31 -0.04 7.59 7.28 3nfuB1 TRP 430 HZ2 0.13 0.05 0.03 -0.04 7.44 7.61 3nfuB1 TRP 430 HZ3 0.17 -0.13 -0.14 -0.04 7.13 6.99 3nfuB1 TRP 430 HH2 0.30 -0.02 -0.38 -0.04 7.19 7.06 3nfuB1 GLU 431 H -0.69 0.23 0.20 -0.55 8.60 7.78 3nfuB1 GLU 431 HA -0.14 0.09 0.81 -0.75 4.29 4.29 3nfuB1 GLU 431 HB2 -0.27 -0.01 0.05 -0.04 2.09 1.82 3nfuB1 GLU 431 HB3 -0.18 -0.01 0.08 -0.04 1.99 1.84 3nfuB1 GLU 431 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 3nfuB1 GLU 431 HG3 -0.05 0.27 -0.22 -0.04 2.34 2.30 3nfuB1 PHE 432 H -0.10 0.06 0.14 -0.55 8.34 7.88 3nfuB1 PHE 432 HA -0.72 0.16 0.54 -0.75 4.62 3.85 3nfuB1 PHE 432 HB2 0.09 0.02 0.12 -0.04 3.15 3.33 3nfuB1 PHE 432 HB3 -0.07 -0.05 0.15 -0.04 3.06 3.05 3nfuB1 PHE 432 HD2 0.10 0.09 -0.03 -0.04 7.28 7.40 3nfuB1 PHE 432 HE2 0.02 -0.04 -0.24 -0.04 7.38 7.08 3nfuB1 PHE 432 HZ -0.02 0.28 -0.16 -0.04 7.32 7.37 3nfuB1 ASP 433 H -0.63 0.32 0.15 -0.55 8.40 7.69 3nfuB1 ASP 433 HA -0.59 0.14 0.69 -0.75 4.63 4.10 3nfuB1 ASP 433 HB2 -0.34 0.10 -0.12 -0.04 2.71 2.30 3nfuB1 ASP 433 HB3 -0.29 0.12 0.16 -0.04 2.70 2.65 3nfuB1 PRO 434 HA -0.26 0.08 0.20 -0.51 4.44 3.96 3nfuB1 PRO 434 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.23 3nfuB1 PRO 434 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 3nfuB1 PRO 434 HG2 -0.14 0.03 0.01 -0.04 2.03 1.89 3nfuB1 PRO 434 HG3 -0.07 -0.01 0.03 -0.04 2.03 1.93 3nfuB1 PRO 434 HD2 -0.39 0.13 0.15 -0.04 3.68 3.53 3nfuB1 PRO 434 HD3 -0.87 0.10 0.01 -0.04 3.65 2.85 3nfuB1 LYS 435 H -0.18 0.03 -0.57 -0.55 8.42 7.14 3nfuB1 LYS 435 HA -0.01 0.33 0.93 -0.75 4.32 4.82 3nfuB1 LYS 435 HB2 -0.05 -0.04 0.01 -0.04 1.87 1.75 3nfuB1 LYS 435 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 3nfuB1 LYS 435 HG2 -0.06 -0.10 -0.15 -0.04 1.46 1.11 3nfuB1 LYS 435 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.30 3nfuB1 LYS 435 HD2 -0.02 0.21 -0.44 -0.04 1.69 1.40 3nfuB1 LYS 435 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 3nfuB1 LYS 435 HE2 0.02 -0.18 -0.04 -0.04 2.99 2.76 3nfuB1 LYS 435 HE3 0.03 0.13 -0.12 -0.04 2.99 2.98 3nfuB1 ARG 436 H -0.08 0.61 -0.08 -0.55 8.46 8.35 3nfuB1 ARG 436 HA 0.05 0.09 0.77 -0.75 4.34 4.49 3nfuB1 ARG 436 HB2 -0.06 -0.09 -0.15 -0.04 1.90 1.56 3nfuB1 ARG 436 HB3 -0.09 0.02 0.12 -0.04 1.80 1.80 3nfuB1 ARG 436 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 3nfuB1 ARG 436 HG3 -0.03 -0.09 -0.04 -0.04 1.67 1.46 3nfuB1 ARG 436 HD2 0.08 0.25 -0.17 -0.04 3.22 3.34 3nfuB1 ARG 436 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 3nfuB1 PRO 437 HA 0.15 0.17 0.35 -0.51 4.44 4.60 3nfuB1 PRO 437 HB2 0.16 -0.02 -0.41 -0.04 2.28 1.97 3nfuB1 PRO 437 HB3 0.21 -0.20 -0.44 -0.04 2.02 1.55 3nfuB1 PRO 437 HG2 0.21 -0.09 -0.08 -0.04 2.03 2.03 3nfuB1 PRO 437 HG3 0.39 -0.02 -0.08 -0.04 2.03 2.28 3nfuB1 PRO 437 HD2 0.11 0.08 0.11 -0.04 3.68 3.94 3nfuB1 PRO 437 HD3 0.17 0.24 0.00 -0.04 3.65 4.03 3nfuB1 ALA 438 H 0.20 0.50 0.30 -0.55 8.40 8.85 3nfuB1 ALA 438 HA 0.55 0.12 0.21 -0.75 4.34 4.47 3nfuB1 ALA 438 HB3 0.20 -0.02 0.14 -0.04 1.41 1.68 3nfuB1 LEU 439 H 0.14 0.51 -0.10 -0.55 8.37 8.37 3nfuB1 LEU 439 HA 0.15 0.20 0.69 -0.75 4.35 4.63 3nfuB1 LEU 439 HB2 0.05 0.07 -0.06 -0.04 1.64 1.66 3nfuB1 LEU 439 HB3 0.04 -0.06 0.08 -0.04 1.64 1.66 3nfuB1 LEU 439 HG -0.02 -0.05 -0.18 -0.04 1.64 1.36 3nfuB1 LEU 439 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.69 3nfuB1 LEU 439 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.78 3nfuB1 VAL 440 H 0.14 0.58 -0.16 -0.55 8.24 8.25 3nfuB1 VAL 440 HA 0.06 -0.01 0.68 -0.75 4.13 4.11 3nfuB1 VAL 440 HB 0.09 0.22 0.04 -0.04 2.12 2.43 3nfuB1 VAL 440 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 3nfuB1 VAL 440 HG23 0.07 -0.04 -0.21 -0.04 0.95 0.72 3nfuB1 GLU 441 H 0.04 0.12 0.05 -0.55 8.60 8.26 3nfuB1 GLU 441 HA 0.04 0.33 0.74 -0.75 4.29 4.66 3nfuB1 GLU 441 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 3nfuB1 GLU 441 HB3 0.04 0.02 0.03 -0.04 1.99 2.03 3nfuB1 GLU 441 HG2 0.10 0.11 -0.25 -0.04 2.34 2.25 3nfuB1 GLU 441 HG3 0.08 0.06 -0.26 -0.04 2.34 2.18