============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 5.124 27.500 42.720 -99.200 -91.000 HIS 17 0.900 -28.487 37.329 12.104 -99.200 -91.000 HIS 28 0.900 -24.244 27.077 4.293 -99.200 -91.000 PHE 31 1.000 -32.322 33.421 11.535 -99.200 -91.000 PHE 32 1.000 -23.452 30.801 12.225 -99.200 -91.000 HIS 45 0.900 -6.993 31.334 35.626 -99.200 -91.000 TYR 76 0.840 -5.417 17.891 29.109 -99.200 -91.000 PHE 87 1.000 -22.168 10.864 27.456 -99.200 -91.000 PHE 100 1.000 -24.891 18.781 7.491 -99.200 -91.000 HIS 107 0.900 -19.313 17.149 15.312 -99.200 -91.000 HIS 123 0.900 -2.482 25.884 37.043 -99.200 -91.000 TYR 146 0.840 -15.434 27.292 2.071 -99.200 -91.000 PHE 148 1.000 -19.612 28.344 0.854 -99.200 -91.000 PHE 149 1.000 -20.835 28.595 -8.224 -99.200 -91.000 TYR 160 0.840 -31.415 32.956 3.341 -99.200 -91.000 TRP 170 1.040 -16.579 39.965 2.733 -99.200 -91.000 TRP6 170 1.020 -16.906 38.144 1.261 -99.200 -91.000 TYR 171 0.840 -17.797 43.941 6.434 -99.200 -91.000 HIS 175 0.900 -24.944 39.699 3.996 -99.200 -91.000 TYR 192 0.840 -6.120 41.001 -2.954 -99.200 -91.000 TYR 195 0.840 -12.256 39.512 5.412 -99.200 -91.000 PHE 197 1.000 -9.248 35.523 2.679 -99.200 -91.000 PHE 200 1.000 -9.038 34.426 -3.463 -99.200 -91.000 PHE 223 1.000 -7.957 37.235 -7.064 -99.200 -91.000 TRP 236 1.040 -18.203 17.202 -10.183 -99.200 -91.000 TRP6 236 1.020 -16.150 18.376 -10.163 -99.200 -91.000 TYR 247 0.840 -11.701 23.371 -19.168 -99.200 -91.000 TYR 254 0.840 -6.446 22.236 -2.242 -99.200 -91.000 PHE 265 1.000 -13.824 -0.403 -7.882 -99.200 -91.000 PHE 274 1.000 -9.434 13.840 -9.511 -99.200 -91.000 TRP 291 1.040 -6.753 8.746 14.422 -99.200 -91.000 TRP6 291 1.020 -4.826 9.619 13.360 -99.200 -91.000 HIS 296 0.900 -8.923 0.304 5.361 -99.200 -91.000 HIS 311 0.900 -14.617 23.169 14.919 -99.200 -91.000 PHE 312 1.000 -14.337 16.491 10.481 -99.200 -91.000 TRP 313 1.040 -9.816 14.518 11.608 -99.200 -91.000 TRP6 313 1.020 -8.763 12.403 11.678 -99.200 -91.000 HIS 326 0.900 7.424 17.921 9.253 -99.200 -91.000 PHE 328 1.000 3.354 8.175 8.195 -99.200 -91.000 TRP 332 1.040 -3.285 19.313 9.776 -99.200 -91.000 TRP6 332 1.020 -3.678 21.581 10.324 -99.200 -91.000 HIS 335 0.900 -14.994 20.676 7.154 -99.200 -91.000 HIS 339 0.900 -15.397 29.660 12.027 -99.200 -91.000 PHE 340 1.000 -21.687 32.665 16.455 -99.200 -91.000 PHE 347 1.000 -10.429 27.867 12.295 -99.200 -91.000 HIS 349 0.900 -4.054 29.432 20.424 -99.200 -91.000 HIS 364 0.900 -17.740 27.480 6.230 -99.200 -91.000 TRP 365 1.040 -13.870 35.710 11.196 -99.200 -91.000 TRP6 365 1.020 -15.655 35.644 12.751 -99.200 -91.000 TRP 367 1.040 -18.740 33.005 3.288 -99.200 -91.000 TRP6 367 1.020 -19.862 33.844 1.378 -99.200 -91.000 PHE 379 1.000 -7.529 34.751 18.074 -99.200 -91.000 HIS 407 0.900 -30.033 30.234 24.966 -99.200 -91.000 TYR 410 0.840 -30.543 26.666 19.253 -99.200 -91.000 HIS 413 0.900 -35.582 33.474 14.421 -99.200 -91.000 TYR 426 0.840 -39.172 28.537 1.502 -99.200 -91.000 TRP 431 1.040 -32.934 20.075 -3.955 -99.200 -91.000 TRP6 431 1.020 -31.767 19.421 -2.003 -99.200 -91.000 PHE 433 1.000 -27.291 14.767 0.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdfB1 PHE 5 HA 0.04 -0.05 0.24 -0.75 4.62 4.09 1jdfB1 PHE 5 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 1jdfB1 PHE 5 HB3 0.03 0.01 -0.04 -0.04 3.06 3.03 1jdfB1 PHE 5 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1jdfB1 PHE 5 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 1jdfB1 PHE 5 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 1jdfB1 THR 6 H 0.11 0.23 0.16 -0.55 8.28 8.23 1jdfB1 THR 6 HA 0.09 0.14 0.77 -0.75 4.39 4.64 1jdfB1 THR 6 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 1jdfB1 THR 6 HG23 0.04 0.02 -0.16 -0.04 1.22 1.07 1jdfB1 THR 7 H 0.01 0.13 0.14 -0.55 8.28 8.02 1jdfB1 THR 7 HA -0.29 0.29 0.99 -0.75 4.39 4.63 1jdfB1 THR 7 HB -0.11 -0.06 0.07 -0.04 4.32 4.18 1jdfB1 THR 7 HG23 0.14 0.02 -0.08 -0.04 1.22 1.26 1jdfB1 PRO 8 HA -0.11 0.08 0.44 -0.51 4.44 4.34 1jdfB1 PRO 8 HB2 -0.13 -0.02 -0.01 -0.04 2.28 2.07 1jdfB1 PRO 8 HB3 -0.12 -0.15 0.05 -0.04 2.02 1.76 1jdfB1 PRO 8 HG2 -0.28 0.08 0.08 -0.04 2.03 1.87 1jdfB1 PRO 8 HG3 -0.25 0.13 0.05 -0.04 2.03 1.93 1jdfB1 PRO 8 HD2 -0.64 0.02 0.22 -0.04 3.68 3.24 1jdfB1 PRO 8 HD3 -1.06 0.33 0.33 -0.04 3.65 3.21 1jdfB1 VAL 9 H -0.06 0.09 0.23 -0.55 8.24 7.95 1jdfB1 VAL 9 HA -0.02 0.19 0.80 -0.75 4.13 4.34 1jdfB1 VAL 9 HB -0.02 -0.06 0.05 -0.04 2.12 2.05 1jdfB1 VAL 9 HG13 -0.01 0.06 -0.30 -0.04 0.97 0.68 1jdfB1 VAL 9 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 1jdfB1 VAL 10 H -0.00 0.84 0.25 -0.55 8.24 8.79 1jdfB1 VAL 10 HA -0.01 0.01 0.55 -0.75 4.13 3.94 1jdfB1 VAL 10 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 1jdfB1 VAL 10 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1jdfB1 VAL 10 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 1jdfB1 THR 11 H -0.01 0.73 0.59 -0.55 8.28 9.04 1jdfB1 THR 11 HA -0.01 0.18 0.94 -0.75 4.39 4.75 1jdfB1 THR 11 HB -0.01 0.01 -0.02 -0.04 4.32 4.26 1jdfB1 THR 11 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.09 1jdfB1 GLU 12 H -0.00 0.27 0.36 -0.55 8.60 8.68 1jdfB1 GLU 12 HA -0.00 0.26 0.91 -0.75 4.29 4.71 1jdfB1 GLU 12 HB2 -0.01 -0.09 -0.01 -0.04 2.09 1.94 1jdfB1 GLU 12 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1jdfB1 GLU 12 HG2 -0.01 0.13 -0.10 -0.04 2.34 2.32 1jdfB1 GLU 12 HG3 -0.01 -0.11 -0.41 -0.04 2.34 1.78 1jdfB1 MET 13 H -0.01 0.31 0.18 -0.55 8.47 8.41 1jdfB1 MET 13 HA -0.01 0.36 0.83 -0.75 4.52 4.95 1jdfB1 MET 13 HB2 0.01 0.04 -0.06 -0.04 2.15 2.10 1jdfB1 MET 13 HB3 0.01 -0.02 0.02 -0.04 2.03 1.99 1jdfB1 MET 13 HG2 -0.00 0.02 -0.25 -0.04 2.63 2.36 1jdfB1 MET 13 HG3 0.00 -0.02 -0.03 -0.04 2.56 2.48 1jdfB1 MET 13 HE3 0.01 0.00 -0.17 -0.04 2.10 1.91 1jdfB1 GLN 14 H -0.02 0.52 0.38 -0.55 8.47 8.80 1jdfB1 GLN 14 HA -0.03 0.17 0.71 -0.75 4.36 4.45 1jdfB1 GLN 14 HB2 -0.06 0.04 0.11 -0.04 2.15 2.20 1jdfB1 GLN 14 HB3 -0.04 0.05 -0.10 -0.04 2.02 1.89 1jdfB1 GLN 14 HG2 -0.04 -0.03 -0.07 -0.04 2.40 2.22 1jdfB1 GLN 14 HG3 -0.06 -0.05 -0.24 -0.04 2.39 2.00 1jdfB1 GLN 14 HE21 -0.07 0.01 -0.09 -0.04 6.97 6.78 1jdfB1 GLN 14 HE22 -0.06 -0.05 -0.11 -0.04 7.69 7.43 1jdfB1 VAL 15 H -0.06 0.25 0.19 -0.55 8.24 8.07 1jdfB1 VAL 15 HA -0.06 0.33 1.03 -0.75 4.13 4.67 1jdfB1 VAL 15 HB -0.04 -0.01 -0.10 -0.04 2.12 1.93 1jdfB1 VAL 15 HG13 -0.06 0.04 0.05 -0.04 0.97 0.96 1jdfB1 VAL 15 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 1jdfB1 ILE 16 H -0.11 0.60 0.26 -0.55 8.25 8.44 1jdfB1 ILE 16 HA -0.26 0.29 1.04 -0.75 4.18 4.50 1jdfB1 ILE 16 HB -0.16 -0.10 0.08 -0.04 1.89 1.67 1jdfB1 ILE 16 HG12 -0.25 0.11 -0.13 -0.04 1.49 1.18 1jdfB1 ILE 16 HG13 -0.14 -0.08 -0.49 -0.04 1.21 0.46 1jdfB1 ILE 16 HG23 -0.34 0.01 -0.21 -0.04 0.93 0.35 1jdfB1 ILE 16 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 1jdfB1 PRO 17 HA -0.32 0.08 0.72 -0.51 4.44 4.41 1jdfB1 PRO 17 HB2 -1.95 0.07 -0.01 -0.04 2.28 0.35 1jdfB1 PRO 17 HB3 -0.48 -0.06 0.07 -0.04 2.02 1.51 1jdfB1 PRO 17 HG2 -0.10 0.06 0.16 -0.04 2.03 2.12 1jdfB1 PRO 17 HG3 -0.18 0.05 0.07 -0.04 2.03 1.93 1jdfB1 PRO 17 HD2 -0.29 0.13 0.26 -0.04 3.68 3.74 1jdfB1 PRO 17 HD3 -0.18 0.12 0.05 -0.04 3.65 3.60 1jdfB1 VAL 18 H -0.18 0.65 0.43 -0.55 8.24 8.59 1jdfB1 VAL 18 HA -0.04 0.27 0.74 -0.75 4.13 4.34 1jdfB1 VAL 18 HB -0.18 -0.00 -0.04 -0.04 2.12 1.86 1jdfB1 VAL 18 HG13 -0.14 0.03 -0.28 -0.04 0.97 0.54 1jdfB1 VAL 18 HG23 -0.15 -0.02 -0.19 -0.04 0.95 0.55 1jdfB1 ALA 19 H 0.03 0.41 0.21 -0.55 8.40 8.50 1jdfB1 ALA 19 HA -0.11 0.23 0.96 -0.75 4.34 4.68 1jdfB1 ALA 19 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 1jdfB1 GLY 20 H -0.64 0.58 0.26 -0.55 8.43 8.09 1jdfB1 GLY 20 HA2 0.12 0.19 0.85 -0.51 4.01 4.66 1jdfB1 GLY 20 HA3 -0.24 -0.04 0.28 -0.51 4.01 3.49 1jdfB1 HIS 21 H 0.43 0.14 0.18 -0.55 8.41 8.61 1jdfB1 HIS 21 HA 0.18 0.38 1.06 -0.75 4.63 5.50 1jdfB1 HIS 21 HB2 0.14 -0.03 0.11 -0.04 3.26 3.45 1jdfB1 HIS 21 HB3 0.07 0.05 0.08 -0.04 3.20 3.36 1jdfB1 HIS 21 HD2 0.04 0.08 0.07 -0.04 6.97 7.12 1jdfB1 HIS 21 HE1 0.15 -0.01 -0.02 -0.04 7.75 7.82 1jdfB1 ASP 22 H 0.09 0.67 0.25 -0.55 8.40 8.86 1jdfB1 ASP 22 HA 0.07 0.13 0.72 -0.75 4.63 4.80 1jdfB1 ASP 22 HB2 0.04 -0.13 -0.35 -0.04 2.71 2.22 1jdfB1 ASP 22 HB3 0.04 0.17 -0.19 -0.04 2.70 2.69 1jdfB1 SER 23 H -0.01 0.07 0.11 -0.55 8.46 8.09 1jdfB1 SER 23 HA 0.11 0.17 0.56 -0.75 4.49 4.57 1jdfB1 SER 23 HB2 -0.21 -0.13 0.04 -0.04 3.95 3.61 1jdfB1 SER 23 HB3 -0.07 -0.02 0.10 -0.04 3.93 3.89 1jdfB1 MET 24 H -0.32 0.22 0.04 -0.55 8.47 7.86 1jdfB1 MET 24 HA -0.20 0.30 0.48 -0.75 4.52 4.34 1jdfB1 MET 24 HB2 -1.33 0.05 0.03 -0.04 2.15 0.86 1jdfB1 MET 24 HB3 -0.44 0.05 0.13 -0.04 2.03 1.72 1jdfB1 MET 24 HG2 -0.25 -0.17 -0.08 -0.04 2.63 2.09 1jdfB1 MET 24 HG3 -0.24 0.10 -0.12 -0.04 2.56 2.27 1jdfB1 MET 24 HE3 -0.14 -0.04 -0.56 -0.04 2.10 1.31 1jdfB1 LEU 25 H -0.41 0.48 -0.11 -0.55 8.37 7.78 1jdfB1 LEU 25 HA -0.52 0.12 0.51 -0.75 4.35 3.71 1jdfB1 LEU 25 HB2 -1.82 -0.09 0.07 -0.04 1.64 -0.25 1jdfB1 LEU 25 HB3 -1.74 0.04 -0.02 -0.04 1.64 -0.12 1jdfB1 LEU 25 HG -0.80 0.12 -0.09 -0.04 1.64 0.83 1jdfB1 LEU 25 HD13 -1.96 -0.02 -0.03 -0.04 0.93 -1.12 1jdfB1 LEU 25 HD23 -1.60 0.01 -0.16 -0.04 0.89 -0.90 1jdfB1 MET 26 H -0.11 0.51 0.37 -0.55 8.47 8.69 1jdfB1 MET 26 HA -0.11 0.25 0.90 -0.75 4.52 4.80 1jdfB1 MET 26 HB2 0.10 -0.05 0.10 -0.04 2.15 2.25 1jdfB1 MET 26 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1jdfB1 MET 26 HG2 -0.06 0.12 0.08 -0.04 2.63 2.73 1jdfB1 MET 26 HG3 -0.02 -0.08 -0.13 -0.04 2.56 2.29 1jdfB1 MET 26 HE3 -0.12 -0.00 -0.12 -0.04 2.10 1.82 1jdfB1 ASN 27 H 0.02 0.78 0.37 -0.55 8.53 9.15 1jdfB1 ASN 27 HA 0.13 0.22 0.39 -0.75 4.76 4.75 1jdfB1 ASN 27 HB2 0.18 -0.05 0.12 -0.04 2.88 3.09 1jdfB1 ASN 27 HB3 0.18 0.15 -0.27 -0.04 2.79 2.81 1jdfB1 ASN 27 HD21 0.16 -0.10 -0.44 -0.04 7.03 6.62 1jdfB1 ASN 27 HD22 -0.01 0.14 -0.30 -0.04 7.74 7.54 1jdfB1 LEU 28 H 0.15 0.20 0.15 -0.55 8.37 8.32 1jdfB1 LEU 28 HA 0.24 0.19 0.53 -0.75 4.35 4.55 1jdfB1 LEU 28 HB2 0.12 0.05 0.15 -0.04 1.64 1.92 1jdfB1 LEU 28 HB3 0.22 -0.12 0.08 -0.04 1.64 1.78 1jdfB1 LEU 28 HG 0.41 -0.08 -0.15 -0.04 1.64 1.78 1jdfB1 LEU 28 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.98 1jdfB1 LEU 28 HD23 0.07 0.06 0.02 -0.04 0.89 1.00 1jdfB1 SER 29 H 0.23 0.01 -0.27 -0.55 8.46 7.89 1jdfB1 SER 29 HA 0.28 0.15 0.52 -0.75 4.49 4.69 1jdfB1 SER 29 HB2 0.22 0.02 -0.03 -0.04 3.95 4.12 1jdfB1 SER 29 HB3 0.11 -0.05 0.10 -0.04 3.93 4.05 1jdfB1 GLY 30 H 0.16 0.64 -0.42 -0.55 8.43 8.26 1jdfB1 GLY 30 HA2 -0.52 0.08 0.21 -0.51 4.01 3.27 1jdfB1 GLY 30 HA3 -0.34 0.19 0.86 -0.51 4.01 4.21 1jdfB1 ALA 31 H -0.20 0.62 0.25 -0.55 8.40 8.52 1jdfB1 ALA 31 HA -0.12 0.29 0.92 -0.75 4.34 4.68 1jdfB1 ALA 31 HB3 -0.13 -0.02 -0.13 -0.04 1.41 1.10 1jdfB1 HIS 32 H -0.09 0.63 0.15 -0.55 8.41 8.55 1jdfB1 HIS 32 HA -0.10 -0.13 0.41 -0.75 4.63 4.06 1jdfB1 HIS 32 HB2 -0.21 -0.09 0.24 -0.04 3.26 3.17 1jdfB1 HIS 32 HB3 -0.14 0.17 -0.02 -0.04 3.20 3.16 1jdfB1 HIS 32 HD2 -0.11 -0.08 -0.19 -0.04 6.97 6.55 1jdfB1 HIS 32 HE1 -0.42 -0.06 -0.05 -0.04 7.75 7.18 1jdfB1 ALA 33 H -0.03 -0.04 0.14 -0.55 8.40 7.92 1jdfB1 ALA 33 HA -0.02 0.10 0.45 -0.75 4.34 4.11 1jdfB1 ALA 33 HB3 -0.06 0.04 0.14 -0.04 1.41 1.49 1jdfB1 PRO 34 HA -0.34 0.30 0.43 -0.51 4.44 4.32 1jdfB1 PRO 34 HB2 -1.16 0.13 -0.16 -0.04 2.28 1.05 1jdfB1 PRO 34 HB3 -1.81 -0.02 -0.12 -0.04 2.02 0.04 1jdfB1 PRO 34 HG2 -0.89 0.05 -0.03 -0.04 2.03 1.12 1jdfB1 PRO 34 HG3 -0.72 0.02 -0.03 -0.04 2.03 1.26 1jdfB1 PRO 34 HD2 -0.29 0.05 0.20 -0.04 3.68 3.59 1jdfB1 PRO 34 HD3 -0.69 0.13 0.12 -0.04 3.65 3.16 1jdfB1 PHE 35 H -0.18 0.04 -0.50 -0.55 8.34 7.14 1jdfB1 PHE 35 HA -0.10 0.40 1.06 -0.75 4.62 5.22 1jdfB1 PHE 35 HB2 -0.20 -0.09 0.03 -0.04 3.15 2.84 1jdfB1 PHE 35 HB3 -0.20 0.01 -0.06 -0.04 3.06 2.77 1jdfB1 PHE 35 HD2 -0.42 0.06 -0.06 -0.04 7.28 6.82 1jdfB1 PHE 35 HE2 -0.51 -0.01 -0.04 -0.04 7.38 6.77 1jdfB1 PHE 35 HZ -0.28 0.01 -0.02 -0.04 7.32 7.00 1jdfB1 PHE 36 H 0.26 0.29 -0.02 -0.55 8.34 8.32 1jdfB1 PHE 36 HA -0.10 0.11 0.82 -0.75 4.62 4.70 1jdfB1 PHE 36 HB2 -0.17 -0.02 -0.00 -0.04 3.15 2.91 1jdfB1 PHE 36 HB3 -0.16 0.05 -0.12 -0.04 3.06 2.78 1jdfB1 PHE 36 HD2 -0.07 0.13 -0.48 -0.04 7.28 6.81 1jdfB1 PHE 36 HE2 -0.21 -0.01 -0.32 -0.04 7.38 6.79 1jdfB1 PHE 36 HZ -1.23 -0.03 -0.31 -0.04 7.32 5.71 1jdfB1 THR 37 H 0.04 0.11 0.17 -0.55 8.28 8.05 1jdfB1 THR 37 HA -0.04 0.34 1.17 -0.75 4.39 5.11 1jdfB1 THR 37 HB 0.25 -0.03 0.05 -0.04 4.32 4.56 1jdfB1 THR 37 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1jdfB1 ARG 38 H 0.06 0.73 0.35 -0.55 8.46 9.05 1jdfB1 ARG 38 HA 0.07 0.09 0.57 -0.75 4.34 4.32 1jdfB1 ARG 38 HB2 0.21 -0.05 -0.17 -0.04 1.90 1.85 1jdfB1 ARG 38 HB3 0.18 0.02 -0.00 -0.04 1.80 1.96 1jdfB1 ARG 38 HG2 0.26 -0.03 -0.87 -0.04 1.67 0.98 1jdfB1 ARG 38 HG3 0.63 -0.17 -0.25 -0.04 1.67 1.84 1jdfB1 ARG 38 HD2 0.14 0.02 0.09 -0.04 3.22 3.43 1jdfB1 ARG 38 HD3 0.30 0.28 -0.06 -0.04 3.22 3.70 1jdfB1 ASN 39 H 0.03 0.76 0.17 -0.55 8.53 8.94 1jdfB1 ASN 39 HA -0.09 0.18 0.95 -0.75 4.76 5.05 1jdfB1 ASN 39 HB2 0.00 0.06 -0.04 -0.04 2.88 2.86 1jdfB1 ASN 39 HB3 -0.03 0.01 -0.16 -0.04 2.79 2.56 1jdfB1 ASN 39 HD21 -0.11 -0.02 -0.06 -0.04 7.03 6.80 1jdfB1 ASN 39 HD22 -0.13 0.03 -0.14 -0.04 7.74 7.46 1jdfB1 ILE 40 H -0.09 0.63 0.24 -0.55 8.25 8.47 1jdfB1 ILE 40 HA -0.02 0.23 1.06 -0.75 4.18 4.70 1jdfB1 ILE 40 HB -0.10 0.01 0.13 -0.04 1.89 1.89 1jdfB1 ILE 40 HG12 -0.12 0.08 -0.11 -0.04 1.49 1.30 1jdfB1 ILE 40 HG13 -0.17 -0.02 -0.06 -0.04 1.21 0.93 1jdfB1 ILE 40 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 1jdfB1 ILE 40 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 1jdfB1 VAL 41 H -0.01 0.63 0.36 -0.55 8.24 8.68 1jdfB1 VAL 41 HA -0.03 0.32 1.07 -0.75 4.13 4.73 1jdfB1 VAL 41 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1jdfB1 VAL 41 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1jdfB1 VAL 41 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 1jdfB1 ILE 42 H -0.03 0.58 0.30 -0.55 8.25 8.55 1jdfB1 ILE 42 HA -0.02 0.32 1.11 -0.75 4.18 4.84 1jdfB1 ILE 42 HB -0.03 -0.03 0.06 -0.04 1.89 1.85 1jdfB1 ILE 42 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.31 1jdfB1 ILE 42 HG13 -0.05 -0.09 -0.61 -0.04 1.21 0.42 1jdfB1 ILE 42 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 1jdfB1 ILE 42 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.64 1jdfB1 ILE 43 H -0.00 0.65 0.37 -0.55 8.25 8.72 1jdfB1 ILE 43 HA -0.00 0.32 1.05 -0.75 4.18 4.79 1jdfB1 ILE 43 HB 0.01 -0.06 0.00 -0.04 1.89 1.80 1jdfB1 ILE 43 HG12 0.01 0.08 -0.02 -0.04 1.49 1.52 1jdfB1 ILE 43 HG13 0.01 -0.14 -0.42 -0.04 1.21 0.62 1jdfB1 ILE 43 HG23 0.01 0.04 -0.06 -0.04 0.93 0.87 1jdfB1 ILE 43 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 1jdfB1 LYS 44 H 0.00 0.51 0.37 -0.55 8.42 8.75 1jdfB1 LYS 44 HA 0.02 0.30 1.14 -0.75 4.32 5.02 1jdfB1 LYS 44 HB2 -0.00 -0.11 0.09 -0.04 1.87 1.81 1jdfB1 LYS 44 HB3 0.00 0.13 0.10 -0.04 1.79 1.98 1jdfB1 LYS 44 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1jdfB1 LYS 44 HG3 -0.00 -0.10 -0.37 -0.04 1.46 0.95 1jdfB1 LYS 44 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.53 1jdfB1 LYS 44 HD3 -0.00 0.06 -0.08 -0.04 1.68 1.61 1jdfB1 LYS 44 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.84 1jdfB1 LYS 44 HE3 -0.01 -0.04 -0.14 -0.04 2.99 2.76 1jdfB1 ASP 45 H 0.01 0.45 0.33 -0.55 8.40 8.64 1jdfB1 ASP 45 HA -0.02 0.23 1.13 -0.75 4.63 5.22 1jdfB1 ASP 45 HB2 -0.05 -0.05 -0.06 -0.04 2.71 2.51 1jdfB1 ASP 45 HB3 -0.01 0.05 -0.18 -0.04 2.70 2.51 1jdfB1 ASN 46 H -0.05 0.42 0.29 -0.55 8.53 8.65 1jdfB1 ASN 46 HA -0.04 0.13 0.53 -0.75 4.76 4.64 1jdfB1 ASN 46 HB2 -0.04 0.06 0.20 -0.04 2.88 3.06 1jdfB1 ASN 46 HB3 -0.03 0.08 0.17 -0.04 2.79 2.97 1jdfB1 ASN 46 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.97 1jdfB1 ASN 46 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 1jdfB1 SER 47 H -0.11 -0.04 -0.62 -0.55 8.46 7.15 1jdfB1 SER 47 HA -0.14 0.27 0.80 -0.75 4.49 4.67 1jdfB1 SER 47 HB2 -0.28 0.12 0.12 -0.04 3.95 3.87 1jdfB1 SER 47 HB3 -0.18 -0.04 0.01 -0.04 3.93 3.67 1jdfB1 GLY 48 H -0.08 0.29 -0.07 -0.55 8.43 8.02 1jdfB1 GLY 48 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 1jdfB1 GLY 48 HA3 -0.04 0.15 0.55 -0.51 4.01 4.16 1jdfB1 HIS 49 H -0.02 -0.08 -0.05 -0.55 8.41 7.72 1jdfB1 HIS 49 HA -0.00 0.24 0.87 -0.75 4.63 4.99 1jdfB1 HIS 49 HB2 -0.00 -0.14 0.02 -0.04 3.26 3.10 1jdfB1 HIS 49 HB3 -0.00 0.05 0.01 -0.04 3.20 3.22 1jdfB1 HIS 49 HD2 0.00 0.11 -0.29 -0.04 6.97 6.74 1jdfB1 HIS 49 HE1 0.05 0.13 -0.14 -0.04 7.75 7.75 1jdfB1 THR 50 H 0.05 0.25 0.23 -0.55 8.28 8.26 1jdfB1 THR 50 HA 0.03 0.25 1.13 -0.75 4.39 5.04 1jdfB1 THR 50 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1jdfB1 THR 50 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1jdfB1 GLY 51 H 0.01 0.79 0.44 -0.55 8.43 9.12 1jdfB1 GLY 51 HA2 -0.02 0.10 1.00 -0.51 4.01 4.58 1jdfB1 GLY 51 HA3 -0.01 0.19 0.44 -0.51 4.01 4.12 1jdfB1 VAL 52 H -0.02 0.16 0.23 -0.55 8.24 8.06 1jdfB1 VAL 52 HA -0.01 0.45 1.26 -0.75 4.13 5.08 1jdfB1 VAL 52 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1jdfB1 VAL 52 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 1jdfB1 VAL 52 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 1jdfB1 GLY 53 H -0.00 0.53 0.43 -0.55 8.43 8.84 1jdfB1 GLY 53 HA2 0.02 0.09 0.66 -0.51 4.01 4.27 1jdfB1 GLY 53 HA3 0.03 0.20 0.39 -0.51 4.01 4.12 1jdfB1 GLU 54 H 0.09 0.28 0.14 -0.55 8.60 8.56 1jdfB1 GLU 54 HA 0.07 0.36 0.99 -0.75 4.29 4.96 1jdfB1 GLU 54 HB2 0.08 -0.07 -0.22 -0.04 2.09 1.85 1jdfB1 GLU 54 HB3 0.17 -0.07 -0.01 -0.04 1.99 2.03 1jdfB1 GLU 54 HG2 0.18 0.17 -0.11 -0.04 2.34 2.54 1jdfB1 GLU 54 HG3 0.13 0.08 -0.06 -0.04 2.34 2.45 1jdfB1 ILE 55 H 0.09 0.57 0.32 -0.55 8.25 8.68 1jdfB1 ILE 55 HA 0.21 0.13 0.79 -0.75 4.18 4.55 1jdfB1 ILE 55 HB 0.13 0.04 0.09 -0.04 1.89 2.11 1jdfB1 ILE 55 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.43 1jdfB1 ILE 55 HG13 0.04 0.13 -0.22 -0.04 1.21 1.13 1jdfB1 ILE 55 HG23 0.21 0.01 -0.22 -0.04 0.93 0.89 1jdfB1 ILE 55 HD13 0.09 -0.02 -0.26 -0.04 0.88 0.65 1jdfB1 PRO 56 HA -0.03 0.09 0.49 -0.51 4.44 4.47 1jdfB1 PRO 56 HB2 -0.36 0.06 0.04 -0.04 2.28 1.97 1jdfB1 PRO 56 HB3 -0.16 0.05 0.13 -0.04 2.02 2.00 1jdfB1 PRO 56 HG2 -0.43 0.05 0.05 -0.04 2.03 1.66 1jdfB1 PRO 56 HG3 -0.12 0.02 0.07 -0.04 2.03 1.96 1jdfB1 PRO 56 HD2 -0.14 0.12 0.17 -0.04 3.68 3.79 1jdfB1 PRO 56 HD3 -0.00 0.08 0.20 -0.04 3.65 3.89 1jdfB1 GLY 57 H -0.01 0.24 0.11 -0.55 8.43 8.23 1jdfB1 GLY 57 HA2 0.02 0.11 0.34 -0.51 4.01 3.97 1jdfB1 GLY 57 HA3 0.06 0.03 -0.08 -0.51 4.01 3.51 1jdfB1 GLY 58 H 0.10 0.19 -0.09 -0.55 8.43 8.08 1jdfB1 GLY 58 HA2 0.07 -0.06 0.21 -0.51 4.01 3.72 1jdfB1 GLY 58 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 1jdfB1 GLU 59 H 0.06 0.17 0.19 -0.55 8.60 8.48 1jdfB1 GLU 59 HA 0.05 0.13 0.51 -0.75 4.29 4.22 1jdfB1 GLU 59 HB2 0.07 0.12 0.14 -0.04 2.09 2.38 1jdfB1 GLU 59 HB3 0.04 -0.01 0.16 -0.04 1.99 2.14 1jdfB1 GLU 59 HG2 0.03 0.09 0.01 -0.04 2.34 2.43 1jdfB1 GLU 59 HG3 0.02 -0.01 -0.20 -0.04 2.34 2.11 1jdfB1 LYS 60 H 0.03 0.10 -0.07 -0.55 8.42 7.93 1jdfB1 LYS 60 HA 0.01 0.12 0.38 -0.75 4.32 4.08 1jdfB1 ILE 61 H 0.03 0.11 -0.40 -0.55 8.25 7.43 1jdfB1 ILE 61 HA 0.01 0.05 0.34 -0.75 4.18 3.83 1jdfB1 ILE 61 HB 0.02 0.10 -0.13 -0.04 1.89 1.83 1jdfB1 ILE 61 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.50 1jdfB1 ILE 61 HG13 0.06 -0.11 -0.09 -0.04 1.21 1.03 1jdfB1 ILE 61 HG23 0.04 0.01 -0.25 -0.04 0.93 0.70 1jdfB1 ILE 61 HD13 -0.00 0.07 -0.15 -0.04 0.88 0.76 1jdfB1 ARG 62 H -0.00 0.41 -0.16 -0.55 8.46 8.15 1jdfB1 ARG 62 HA -0.04 0.01 0.32 -0.75 4.34 3.87 1jdfB1 ARG 62 HB2 -0.04 0.02 0.07 -0.04 1.90 1.90 1jdfB1 ARG 62 HB3 -0.01 0.03 0.16 -0.04 1.80 1.93 1jdfB1 ARG 62 HG2 -0.05 -0.01 -0.19 -0.04 1.67 1.37 1jdfB1 ARG 62 HG3 -0.10 -0.04 -0.09 -0.04 1.67 1.40 1jdfB1 ARG 62 HD2 -0.06 0.06 -0.03 -0.04 3.22 3.15 1jdfB1 ARG 62 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1jdfB1 LYS 63 H -0.02 0.73 -0.09 -0.55 8.42 8.48 1jdfB1 LYS 63 HA -0.04 0.03 0.40 -0.75 4.32 3.95 1jdfB1 LYS 63 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1jdfB1 LYS 63 HB3 -0.03 0.07 0.14 -0.04 1.79 1.93 1jdfB1 LYS 63 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1jdfB1 LYS 63 HG3 -0.05 0.00 -0.21 -0.04 1.46 1.16 1jdfB1 LYS 63 HD2 -0.03 -0.07 0.12 -0.04 1.69 1.67 1jdfB1 LYS 63 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1jdfB1 LYS 63 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jdfB1 LYS 63 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1jdfB1 THR 64 H -0.09 0.47 -0.28 -0.55 8.28 7.83 1jdfB1 THR 64 HA -0.36 0.04 0.40 -0.75 4.39 3.72 1jdfB1 THR 64 HB -0.13 0.03 0.04 -0.04 4.32 4.22 1jdfB1 THR 64 HG23 -0.53 -0.03 -0.09 -0.04 1.22 0.54 1jdfB1 LEU 65 H -0.09 0.59 -0.22 -0.55 8.37 8.10 1jdfB1 LEU 65 HA -0.06 -0.01 0.34 -0.75 4.35 3.86 1jdfB1 LEU 65 HB2 -0.04 0.17 0.13 -0.04 1.64 1.85 1jdfB1 LEU 65 HB3 -0.03 -0.05 -0.12 -0.04 1.64 1.40 1jdfB1 LEU 65 HG -0.01 0.01 -0.04 -0.04 1.64 1.57 1jdfB1 LEU 65 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 1jdfB1 LEU 65 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1jdfB1 GLU 66 H -0.08 0.45 -0.30 -0.55 8.60 8.13 1jdfB1 GLU 66 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 1jdfB1 GLU 66 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 1jdfB1 GLU 66 HB3 -0.05 0.18 0.20 -0.04 1.99 2.28 1jdfB1 GLU 66 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 1jdfB1 GLU 66 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.31 1jdfB1 ASP 67 H -0.12 0.59 -0.01 -0.55 8.40 8.31 1jdfB1 ASP 67 HA 0.02 0.01 0.37 -0.75 4.63 4.28 1jdfB1 ASP 67 HB2 -0.42 0.07 0.10 -0.04 2.71 2.41 1jdfB1 ASP 67 HB3 0.10 -0.04 0.06 -0.04 2.70 2.79 1jdfB1 ALA 68 H -0.07 0.27 -0.82 -0.55 8.40 7.24 1jdfB1 ALA 68 HA 0.31 0.11 0.66 -0.75 4.34 4.66 1jdfB1 ALA 68 HB3 0.11 0.01 0.00 -0.04 1.41 1.50 1jdfB1 ILE 69 H 0.03 0.50 -0.13 -0.55 8.25 8.10 1jdfB1 ILE 69 HA 0.03 -0.07 0.33 -0.75 4.18 3.72 1jdfB1 ILE 69 HB 0.02 0.12 0.15 -0.04 1.89 2.13 1jdfB1 ILE 69 HG12 0.00 -0.13 -0.04 -0.04 1.49 1.27 1jdfB1 ILE 69 HG13 -0.00 0.20 0.25 -0.04 1.21 1.61 1jdfB1 ILE 69 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 1jdfB1 ILE 69 HD13 -0.01 0.01 0.09 -0.04 0.88 0.92 1jdfB1 PRO 70 HA 0.03 0.08 0.42 -0.51 4.44 4.45 1jdfB1 PRO 70 HB2 0.03 0.03 -0.02 -0.04 2.28 2.29 1jdfB1 PRO 70 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 1jdfB1 PRO 70 HG2 0.08 0.07 -0.07 -0.04 2.03 2.06 1jdfB1 PRO 70 HG3 0.06 0.02 0.01 -0.04 2.03 2.08 1jdfB1 PRO 70 HD2 0.07 0.09 -0.50 -0.04 3.68 3.30 1jdfB1 PRO 70 HD3 0.04 0.09 0.04 -0.04 3.65 3.78 1jdfB1 LEU 71 H 0.07 0.42 -0.47 -0.55 8.37 7.85 1jdfB1 LEU 71 HA 0.03 0.10 0.55 -0.75 4.35 4.28 1jdfB1 LEU 71 HB2 0.10 0.12 0.04 -0.04 1.64 1.86 1jdfB1 LEU 71 HB3 0.04 -0.08 0.03 -0.04 1.64 1.59 1jdfB1 LEU 71 HG 0.09 0.03 -0.03 -0.04 1.64 1.68 1jdfB1 LEU 71 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1jdfB1 LEU 71 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1jdfB1 VAL 72 H 0.05 0.34 -0.19 -0.55 8.24 7.89 1jdfB1 VAL 72 HA 0.04 0.08 0.72 -0.75 4.13 4.22 1jdfB1 VAL 72 HB 0.04 0.06 0.08 -0.04 2.12 2.26 1jdfB1 VAL 72 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.74 1jdfB1 VAL 72 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 1jdfB1 VAL 73 H 0.03 0.58 0.12 -0.55 8.24 8.42 1jdfB1 VAL 73 HA 0.01 -0.10 0.22 -0.75 4.13 3.52 1jdfB1 VAL 73 HB 0.01 0.03 -0.00 -0.04 2.12 2.12 1jdfB1 VAL 73 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 1jdfB1 VAL 73 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1jdfB1 GLY 74 H 0.01 0.51 0.24 -0.55 8.43 8.63 1jdfB1 GLY 74 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1jdfB1 GLY 74 HA3 0.01 0.13 0.64 -0.51 4.01 4.27 1jdfB1 LYS 75 H 0.01 0.23 0.05 -0.55 8.42 8.16 1jdfB1 LYS 75 HA 0.01 0.14 0.87 -0.75 4.32 4.59 1jdfB1 LYS 75 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 1jdfB1 LYS 75 HB3 0.03 -0.08 0.02 -0.04 1.79 1.72 1jdfB1 LYS 75 HG2 0.02 0.10 -0.43 -0.04 1.46 1.11 1jdfB1 LYS 75 HG3 0.03 0.09 -0.02 -0.04 1.46 1.52 1jdfB1 LYS 75 HD2 0.02 -0.12 -0.01 -0.04 1.69 1.54 1jdfB1 LYS 75 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1jdfB1 LYS 75 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 1jdfB1 LYS 75 HE3 0.01 0.08 -0.13 -0.04 2.99 2.91 1jdfB1 THR 76 H 0.02 0.14 0.16 -0.55 8.28 8.05 1jdfB1 THR 76 HA -0.01 0.24 0.75 -0.75 4.39 4.62 1jdfB1 THR 76 HB -0.01 0.05 0.10 -0.04 4.32 4.42 1jdfB1 THR 76 HG23 0.00 0.03 0.02 -0.04 1.22 1.24 1jdfB1 LEU 77 H -0.03 0.51 0.22 -0.55 8.37 8.53 1jdfB1 LEU 77 HA 0.04 0.07 0.37 -0.75 4.35 4.08 1jdfB1 LEU 77 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1jdfB1 LEU 77 HB3 -0.03 0.00 0.04 -0.04 1.64 1.62 1jdfB1 LEU 77 HG -0.08 0.19 0.04 -0.04 1.64 1.75 1jdfB1 LEU 77 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1jdfB1 LEU 77 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1jdfB1 GLY 78 H 0.05 0.12 -0.24 -0.55 8.43 7.81 1jdfB1 GLY 78 HA2 0.17 0.12 0.37 -0.51 4.01 4.16 1jdfB1 GLY 78 HA3 0.09 0.07 0.27 -0.51 4.01 3.93 1jdfB1 GLU 79 H 0.10 0.46 -0.67 -0.55 8.60 7.94 1jdfB1 GLU 79 HA 0.03 0.17 0.88 -0.75 4.29 4.62 1jdfB1 GLU 79 HB2 0.05 0.20 0.05 -0.04 2.09 2.34 1jdfB1 GLU 79 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 1jdfB1 GLU 79 HG2 0.02 0.04 -0.05 -0.04 2.34 2.30 1jdfB1 GLU 79 HG3 0.03 -0.07 -0.13 -0.04 2.34 2.13 1jdfB1 TYR 80 H 0.39 0.55 -0.16 -0.55 8.29 8.51 1jdfB1 TYR 80 HA 0.02 0.05 0.30 -0.75 4.56 4.18 1jdfB1 TYR 80 HB2 0.02 -0.06 0.05 -0.04 3.06 3.03 1jdfB1 TYR 80 HB3 0.02 0.16 0.15 -0.04 2.98 3.26 1jdfB1 TYR 80 HD2 0.02 0.05 -0.04 -0.04 7.15 7.15 1jdfB1 TYR 80 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1jdfB1 LYS 81 H -0.60 0.19 -0.34 -0.55 8.42 7.11 1jdfB1 LYS 81 HA -0.33 0.06 0.49 -0.75 4.32 3.79 1jdfB1 LYS 81 HB2 -0.33 0.04 0.06 -0.04 1.87 1.60 1jdfB1 LYS 81 HB3 -0.22 0.03 -0.03 -0.04 1.79 1.52 1jdfB1 LYS 81 HG2 -0.49 -0.03 -0.00 -0.04 1.46 0.90 1jdfB1 LYS 81 HG3 -1.44 0.00 -0.01 -0.04 1.46 -0.03 1jdfB1 LYS 81 HD2 -0.20 0.05 0.00 -0.04 1.69 1.51 1jdfB1 LYS 81 HD3 -0.16 -0.01 -0.01 -0.04 1.68 1.46 1jdfB1 LYS 81 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.81 1jdfB1 LYS 81 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1jdfB1 ASN 82 H -0.10 0.16 -0.12 -0.55 8.53 7.93 1jdfB1 ASN 82 HA -0.04 0.04 0.42 -0.75 4.76 4.43 1jdfB1 ASN 82 HB2 -0.02 0.10 0.14 -0.04 2.88 3.06 1jdfB1 ASN 82 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 1jdfB1 ASN 82 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1jdfB1 ASN 82 HD22 -0.01 0.01 0.05 -0.04 7.74 7.76 1jdfB1 VAL 83 H -0.01 0.58 -0.20 -0.55 8.24 8.06 1jdfB1 VAL 83 HA 0.02 0.11 0.41 -0.75 4.13 3.91 1jdfB1 VAL 83 HB 0.06 0.01 0.06 -0.04 2.12 2.21 1jdfB1 VAL 83 HG13 0.06 0.01 -0.21 -0.04 0.97 0.78 1jdfB1 VAL 83 HG23 0.04 0.08 -0.04 -0.04 0.95 0.98 1jdfB1 LEU 84 H 0.01 0.59 -0.09 -0.55 8.37 8.34 1jdfB1 LEU 84 HA 0.06 -0.00 0.38 -0.75 4.35 4.04 1jdfB1 LEU 84 HB2 0.00 0.11 0.15 -0.04 1.64 1.86 1jdfB1 LEU 84 HB3 0.06 -0.10 0.02 -0.04 1.64 1.58 1jdfB1 LEU 84 HG 0.08 0.47 0.16 -0.04 1.64 2.31 1jdfB1 LEU 84 HD13 0.11 -0.04 -0.02 -0.04 0.93 0.94 1jdfB1 LEU 84 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 1jdfB1 THR 85 H -0.01 0.48 -0.29 -0.55 8.28 7.91 1jdfB1 THR 85 HA 0.02 -0.02 0.44 -0.75 4.39 4.07 1jdfB1 THR 85 HB -0.02 0.15 0.12 -0.04 4.32 4.53 1jdfB1 THR 85 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1jdfB1 LEU 86 H 0.00 0.42 -0.29 -0.55 8.37 7.96 1jdfB1 LEU 86 HA -0.03 0.00 0.44 -0.75 4.35 4.01 1jdfB1 LEU 86 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 1jdfB1 LEU 86 HB3 0.01 0.16 0.21 -0.04 1.64 1.98 1jdfB1 LEU 86 HG -0.04 -0.03 -0.21 -0.04 1.64 1.31 1jdfB1 LEU 86 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 1jdfB1 LEU 86 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1jdfB1 VAL 87 H 0.04 0.66 -0.08 -0.55 8.24 8.30 1jdfB1 VAL 87 HA 0.08 0.04 0.36 -0.75 4.13 3.85 1jdfB1 VAL 87 HB 0.11 0.08 0.11 -0.04 2.12 2.38 1jdfB1 VAL 87 HG13 0.28 -0.03 -0.20 -0.04 0.97 0.98 1jdfB1 VAL 87 HG23 0.12 0.07 -0.05 -0.04 0.95 1.06 1jdfB1 ARG 88 H 0.06 0.63 -0.15 -0.55 8.46 8.44 1jdfB1 ARG 88 HA 0.10 -0.05 0.27 -0.75 4.34 3.91 1jdfB1 ARG 88 HB2 0.07 0.03 0.08 -0.04 1.90 2.04 1jdfB1 ARG 88 HB3 0.04 0.09 0.14 -0.04 1.80 2.03 1jdfB1 ARG 88 HG2 0.05 -0.03 -0.22 -0.04 1.67 1.43 1jdfB1 ARG 88 HG3 0.06 -0.08 -0.06 -0.04 1.67 1.55 1jdfB1 ARG 88 HD2 0.04 0.06 -0.03 -0.04 3.22 3.25 1jdfB1 ARG 88 HD3 0.04 -0.03 -0.08 -0.04 3.22 3.11 1jdfB1 ASN 89 H -0.00 0.65 -0.13 -0.55 8.53 8.50 1jdfB1 ASN 89 HA -0.01 -0.04 0.41 -0.75 4.76 4.36 1jdfB1 ASN 89 HB2 -0.04 0.12 0.14 -0.04 2.88 3.06 1jdfB1 ASN 89 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.69 1jdfB1 ASN 89 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 1jdfB1 ASN 89 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.65 1jdfB1 THR 90 H -0.15 0.64 -0.17 -0.55 8.28 8.05 1jdfB1 THR 90 HA -0.23 0.02 0.43 -0.75 4.39 3.85 1jdfB1 THR 90 HB -0.80 0.05 0.14 -0.04 4.32 3.67 1jdfB1 THR 90 HG23 -0.86 -0.02 -0.08 -0.04 1.22 0.21 1jdfB1 PHE 91 H -0.10 0.55 -0.15 -0.55 8.34 8.08 1jdfB1 PHE 91 HA 0.02 0.19 0.89 -0.75 4.62 4.95 1jdfB1 PHE 91 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1jdfB1 PHE 91 HB3 0.02 -0.14 0.15 -0.04 3.06 3.06 1jdfB1 PHE 91 HD2 0.02 0.03 -0.04 -0.04 7.28 7.25 1jdfB1 PHE 91 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1jdfB1 PHE 91 HZ 0.01 0.22 -0.32 -0.04 7.32 7.19 1jdfB1 ALA 92 H 0.03 0.42 -0.33 -0.55 8.40 7.97 1jdfB1 ALA 92 HA 0.07 -0.06 0.37 -0.75 4.34 3.97 1jdfB1 ALA 92 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1jdfB1 ASP 93 H 0.05 0.25 -0.24 -0.55 8.40 7.91 1jdfB1 ASP 93 HA 0.03 0.06 0.37 -0.75 4.63 4.33 1jdfB1 ASP 93 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 1jdfB1 ASP 93 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 1jdfB1 ARG 94 H 0.09 0.51 -0.42 -0.55 8.46 8.09 1jdfB1 ARG 94 HA 0.05 0.11 0.51 -0.75 4.34 4.26 1jdfB1 ARG 94 HB2 0.08 -0.02 0.10 -0.04 1.90 2.02 1jdfB1 ARG 94 HB3 0.05 -0.05 0.15 -0.04 1.80 1.91 1jdfB1 ARG 94 HG2 0.09 -0.00 -0.00 -0.04 1.67 1.71 1jdfB1 ARG 94 HG3 0.16 0.10 0.08 -0.04 1.67 1.97 1jdfB1 ARG 94 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 1jdfB1 ARG 94 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1jdfB1 ASP 95 H 0.04 0.62 -0.31 -0.55 8.40 8.20 1jdfB1 ASP 95 HA 0.01 0.16 0.93 -0.75 4.63 4.98 1jdfB1 ASP 95 HB2 0.01 0.26 0.13 -0.04 2.71 3.08 1jdfB1 ASP 95 HB3 -0.02 -0.02 0.21 -0.04 2.70 2.82 1jdfB1 ALA 96 H 0.02 0.42 -0.26 -0.55 8.40 8.03 1jdfB1 ALA 96 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1jdfB1 ALA 96 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1jdfB1 GLY 97 H 0.00 0.10 -0.30 -0.55 8.43 7.69 1jdfB1 GLY 97 HA2 -0.01 0.08 0.40 -0.51 4.01 3.97 1jdfB1 GLY 97 HA3 -0.01 0.02 0.23 -0.51 4.01 3.75 1jdfB1 GLY 98 H -0.02 0.34 -0.46 -0.55 8.43 7.74 1jdfB1 GLY 98 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 1jdfB1 GLY 98 HA3 -0.05 0.08 0.52 -0.51 4.01 4.06 1jdfB1 ARG 99 H -0.10 0.12 0.14 -0.55 8.46 8.08 1jdfB1 ARG 99 HA -0.13 -0.10 0.46 -0.75 4.34 3.82 1jdfB1 ARG 99 HB2 -0.22 -0.05 0.10 -0.04 1.90 1.68 1jdfB1 ARG 99 HB3 -0.14 0.06 0.15 -0.04 1.80 1.84 1jdfB1 ARG 99 HG2 -0.17 0.16 -0.35 -0.04 1.67 1.26 1jdfB1 ARG 99 HG3 -0.27 -0.17 0.02 -0.04 1.67 1.21 1jdfB1 ARG 99 HD2 -0.30 -0.11 -0.04 -0.04 3.22 2.73 1jdfB1 ARG 99 HD3 -0.16 0.12 0.00 -0.04 3.22 3.14 1jdfB1 GLY 100 H -0.07 0.06 -0.03 -0.55 8.43 7.84 1jdfB1 GLY 100 HA2 -0.06 0.08 0.28 -0.51 4.01 3.80 1jdfB1 GLY 100 HA3 -0.10 0.13 0.74 -0.51 4.01 4.26 1jdfB1 LEU 101 H -0.06 0.09 0.15 -0.55 8.37 8.01 1jdfB1 LEU 101 HA -0.02 0.29 0.99 -0.75 4.35 4.85 1jdfB1 LEU 101 HB2 0.15 -0.02 0.05 -0.04 1.64 1.79 1jdfB1 LEU 101 HB3 0.12 0.03 0.15 -0.04 1.64 1.90 1jdfB1 LEU 101 HG 0.01 -0.09 -0.16 -0.04 1.64 1.35 1jdfB1 LEU 101 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1jdfB1 LEU 101 HD23 -0.01 0.06 -0.09 -0.04 0.89 0.82 1jdfB1 GLN 102 H -0.27 0.04 -0.01 -0.55 8.47 7.69 1jdfB1 GLN 102 HA -0.44 0.11 0.47 -0.75 4.36 3.74 1jdfB1 GLN 102 HB2 -1.06 0.25 0.09 -0.04 2.15 1.39 1jdfB1 GLN 102 HB3 -0.91 -0.16 0.18 -0.04 2.02 1.09 1jdfB1 GLN 102 HG2 -0.44 -0.08 0.10 -0.04 2.40 1.93 1jdfB1 GLN 102 HG3 -0.71 0.05 0.06 -0.04 2.39 1.74 1jdfB1 GLN 102 HE21 -0.56 0.04 0.00 -0.04 6.97 6.41 1jdfB1 GLN 102 HE22 -0.25 0.00 0.02 -0.04 7.69 7.42 1jdfB1 THR 103 H -0.10 0.05 0.12 -0.55 8.28 7.80 1jdfB1 THR 103 HA 0.05 0.19 0.49 -0.75 4.39 4.37 1jdfB1 THR 103 HB 0.20 0.03 0.07 -0.04 4.32 4.57 1jdfB1 THR 103 HG23 0.16 0.00 0.03 -0.04 1.22 1.37 1jdfB1 PHE 104 H -0.39 -0.03 -0.24 -0.55 8.34 7.12 1jdfB1 PHE 104 HA 0.06 0.21 0.86 -0.75 4.62 5.01 1jdfB1 PHE 104 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 1jdfB1 PHE 104 HB3 0.08 -0.01 -0.07 -0.04 3.06 3.01 1jdfB1 PHE 104 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 1jdfB1 PHE 104 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1jdfB1 PHE 104 HZ -0.05 0.10 -0.07 -0.04 7.32 7.26 1jdfB1 ASP 105 H 0.17 0.08 0.10 -0.55 8.40 8.20 1jdfB1 ASP 105 HA -0.13 0.18 0.53 -0.75 4.63 4.46 1jdfB1 ASP 105 HB2 -0.28 0.02 0.13 -0.04 2.71 2.54 1jdfB1 ASP 105 HB3 0.23 -0.01 0.10 -0.04 2.70 2.97 1jdfB1 LEU 106 H -0.07 0.69 0.39 -0.55 8.37 8.83 1jdfB1 LEU 106 HA 0.12 0.11 0.72 -0.75 4.35 4.55 1jdfB1 LEU 106 HB2 -0.06 0.22 0.03 -0.04 1.64 1.79 1jdfB1 LEU 106 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 1jdfB1 LEU 106 HG -0.25 0.06 0.05 -0.04 1.64 1.46 1jdfB1 LEU 106 HD13 -0.10 -0.04 0.06 -0.04 0.93 0.81 1jdfB1 LEU 106 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1jdfB1 ARG 107 H 0.03 -0.05 -0.25 -0.55 8.46 7.64 1jdfB1 ARG 107 HA 0.01 0.15 0.50 -0.75 4.34 4.25 1jdfB1 ARG 107 HB2 -0.16 0.01 -0.01 -0.04 1.90 1.70 1jdfB1 ARG 107 HB3 -0.10 -0.19 -0.03 -0.04 1.80 1.44 1jdfB1 ARG 107 HG2 -0.06 0.04 -0.02 -0.04 1.67 1.59 1jdfB1 ARG 107 HG3 -0.10 0.05 -0.38 -0.04 1.67 1.20 1jdfB1 ARG 107 HD2 -0.13 -0.05 -0.01 -0.04 3.22 2.99 1jdfB1 ARG 107 HD3 -0.12 0.00 -0.05 -0.04 3.22 3.01 1jdfB1 THR 108 H 0.04 0.03 0.09 -0.55 8.28 7.90 1jdfB1 THR 108 HA 0.20 0.26 0.91 -0.75 4.39 5.02 1jdfB1 THR 108 HB 0.05 0.00 0.05 -0.04 4.32 4.39 1jdfB1 THR 108 HG23 0.03 0.00 -0.31 -0.04 1.22 0.90 1jdfB1 THR 109 H 0.06 0.19 0.04 -0.55 8.28 8.02 1jdfB1 THR 109 HA 0.07 0.09 0.32 -0.75 4.39 4.12 1jdfB1 THR 109 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 1jdfB1 THR 109 HG23 0.15 0.03 -0.25 -0.04 1.22 1.12 1jdfB1 ILE 110 H -0.01 0.04 -0.26 -0.55 8.25 7.47 1jdfB1 ILE 110 HA 0.03 0.10 0.34 -0.75 4.18 3.90 1jdfB1 ILE 110 HB -0.07 -0.02 0.04 -0.04 1.89 1.80 1jdfB1 ILE 110 HG12 -0.08 0.29 -0.04 -0.04 1.49 1.62 1jdfB1 ILE 110 HG13 0.00 -0.05 -0.26 -0.04 1.21 0.86 1jdfB1 ILE 110 HG23 -0.30 0.01 -0.14 -0.04 0.93 0.46 1jdfB1 ILE 110 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 1jdfB1 HIS 111 H -0.00 0.13 -0.39 -0.55 8.41 7.60 1jdfB1 HIS 111 HA 0.15 0.27 0.47 -0.75 4.63 4.76 1jdfB1 HIS 111 HB2 0.08 0.19 0.07 -0.04 3.26 3.56 1jdfB1 HIS 111 HB3 0.11 -0.05 -0.04 -0.04 3.20 3.19 1jdfB1 HIS 111 HD2 0.26 0.04 -0.22 -0.04 6.97 7.00 1jdfB1 HIS 111 HE1 0.10 0.11 -0.09 -0.04 7.75 7.83 1jdfB1 VAL 112 H 0.14 0.43 -0.17 -0.55 8.24 8.09 1jdfB1 VAL 112 HA 0.08 0.01 0.28 -0.75 4.13 3.74 1jdfB1 VAL 112 HB 0.07 0.14 0.06 -0.04 2.12 2.35 1jdfB1 VAL 112 HG13 0.01 0.00 -0.30 -0.04 0.97 0.65 1jdfB1 VAL 112 HG23 0.00 0.05 -0.10 -0.04 0.95 0.85 1jdfB1 VAL 113 H 0.10 0.57 -0.25 -0.55 8.24 8.11 1jdfB1 VAL 113 HA 0.10 0.02 0.34 -0.75 4.13 3.83 1jdfB1 VAL 113 HB 0.09 0.17 0.12 -0.04 2.12 2.46 1jdfB1 VAL 113 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.87 1jdfB1 VAL 113 HG23 0.10 0.08 -0.02 -0.04 0.95 1.07 1jdfB1 THR 114 H 0.12 0.55 -0.15 -0.55 8.28 8.25 1jdfB1 THR 114 HA 0.10 -0.12 0.44 -0.75 4.39 4.05 1jdfB1 THR 114 HB 0.18 0.18 0.21 -0.04 4.32 4.85 1jdfB1 THR 114 HG23 0.05 -0.09 -0.05 -0.04 1.22 1.09 1jdfB1 GLY 115 H 0.12 0.58 -0.28 -0.55 8.43 8.30 1jdfB1 GLY 115 HA2 0.09 -0.09 0.26 -0.51 4.01 3.76 1jdfB1 GLY 115 HA3 0.08 0.09 0.18 -0.51 4.01 3.85 1jdfB1 ILE 116 H 0.07 0.58 -0.10 -0.55 8.25 8.25 1jdfB1 ILE 116 HA 0.05 0.01 0.37 -0.75 4.18 3.85 1jdfB1 ILE 116 HB 0.08 0.09 0.06 -0.04 1.89 2.08 1jdfB1 ILE 116 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1jdfB1 ILE 116 HG13 0.05 0.08 -0.02 -0.04 1.21 1.28 1jdfB1 ILE 116 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.78 1jdfB1 ILE 116 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 1jdfB1 GLU 117 H 0.08 0.68 -0.14 -0.55 8.60 8.67 1jdfB1 GLU 117 HA 0.12 0.01 0.36 -0.75 4.29 4.02 1jdfB1 GLU 117 HB2 0.10 0.11 0.11 -0.04 2.09 2.37 1jdfB1 GLU 117 HB3 0.09 0.10 0.23 -0.04 1.99 2.36 1jdfB1 GLU 117 HG2 0.10 0.01 -0.16 -0.04 2.34 2.26 1jdfB1 GLU 117 HG3 0.15 0.03 0.02 -0.04 2.34 2.51 1jdfB1 ALA 118 H 0.05 0.69 -0.11 -0.55 8.40 8.49 1jdfB1 ALA 118 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 1jdfB1 ALA 118 HB3 0.02 0.02 0.19 -0.04 1.41 1.61 1jdfB1 ALA 119 H 0.02 0.38 -0.29 -0.55 8.40 7.97 1jdfB1 ALA 119 HA -0.01 -0.04 0.16 -0.75 4.34 3.70 1jdfB1 ALA 119 HB3 0.01 0.03 -0.17 -0.04 1.41 1.24 1jdfB1 MET 120 H 0.03 0.69 -0.16 -0.55 8.47 8.48 1jdfB1 MET 120 HA -0.01 -0.01 0.44 -0.75 4.52 4.19 1jdfB1 MET 120 HB2 0.08 0.10 0.15 -0.04 2.15 2.44 1jdfB1 MET 120 HB3 0.04 -0.06 0.02 -0.04 2.03 1.98 1jdfB1 MET 120 HG2 0.06 0.17 0.00 -0.04 2.63 2.83 1jdfB1 MET 120 HG3 0.11 -0.03 -0.04 -0.04 2.56 2.56 1jdfB1 MET 120 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.07 1jdfB1 LEU 121 H -0.03 0.80 0.00 -0.55 8.37 8.60 1jdfB1 LEU 121 HA -0.23 0.02 0.41 -0.75 4.35 3.80 1jdfB1 LEU 121 HB2 -0.04 0.10 0.13 -0.04 1.64 1.79 1jdfB1 LEU 121 HB3 -0.09 -0.03 -0.01 -0.04 1.64 1.48 1jdfB1 LEU 121 HG 0.04 0.07 0.04 -0.04 1.64 1.75 1jdfB1 LEU 121 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1jdfB1 LEU 121 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1jdfB1 ASP 122 H -0.05 0.58 -0.27 -0.55 8.40 8.11 1jdfB1 ASP 122 HA -0.08 -0.13 0.53 -0.75 4.63 4.19 1jdfB1 ASP 122 HB2 -0.04 0.25 0.26 -0.04 2.71 3.15 1jdfB1 ASP 122 HB3 -0.03 0.11 0.33 -0.04 2.70 3.07 1jdfB1 LEU 123 H -0.03 0.52 -0.06 -0.55 8.37 8.25 1jdfB1 LEU 123 HA 0.01 0.02 0.34 -0.75 4.35 3.96 1jdfB1 LEU 123 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 1jdfB1 LEU 123 HB3 0.03 -0.08 -0.07 -0.04 1.64 1.47 1jdfB1 LEU 123 HG 0.00 0.14 0.00 -0.04 1.64 1.74 1jdfB1 LEU 123 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.61 1jdfB1 LEU 123 HD23 0.05 0.00 -0.34 -0.04 0.89 0.56 1jdfB1 LEU 124 H -0.09 0.68 -0.07 -0.55 8.37 8.35 1jdfB1 LEU 124 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 1jdfB1 LEU 124 HB2 -0.25 -0.00 0.08 -0.04 1.64 1.43 1jdfB1 LEU 124 HB3 -0.23 0.06 0.12 -0.04 1.64 1.55 1jdfB1 LEU 124 HG -0.10 0.05 -0.18 -0.04 1.64 1.36 1jdfB1 LEU 124 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1jdfB1 LEU 124 HD23 -0.49 0.01 -0.04 -0.04 0.89 0.32 1jdfB1 GLY 125 H -0.09 0.63 -0.11 -0.55 8.43 8.32 1jdfB1 GLY 125 HA2 -0.06 0.07 0.43 -0.51 4.01 3.93 1jdfB1 GLY 125 HA3 -0.09 0.01 0.39 -0.51 4.01 3.81 1jdfB1 GLN 126 H -0.05 0.45 -0.17 -0.55 8.47 8.16 1jdfB1 GLN 126 HA -0.10 0.00 0.38 -0.75 4.36 3.88 1jdfB1 GLN 126 HB2 -0.09 0.09 0.18 -0.04 2.15 2.29 1jdfB1 GLN 126 HB3 -0.50 -0.02 -0.01 -0.04 2.02 1.45 1jdfB1 GLN 126 HG2 -0.17 0.01 -0.07 -0.04 2.40 2.12 1jdfB1 GLN 126 HG3 -0.10 0.05 0.01 -0.04 2.39 2.31 1jdfB1 GLN 126 HE21 -0.05 0.52 0.19 -0.04 6.97 7.58 1jdfB1 GLN 126 HE22 -0.06 -0.14 -0.00 -0.04 7.69 7.45 1jdfB1 HIS 127 H 0.14 0.51 -0.11 -0.55 8.41 8.41 1jdfB1 HIS 127 HA 0.15 0.03 0.44 -0.75 4.63 4.50 1jdfB1 HIS 127 HB2 0.09 -0.10 0.14 -0.04 3.26 3.35 1jdfB1 HIS 127 HB3 0.02 0.06 0.19 -0.04 3.20 3.43 1jdfB1 HIS 127 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.86 1jdfB1 HIS 127 HE1 0.04 0.15 0.09 -0.04 7.75 7.99 1jdfB1 LEU 128 H -0.02 0.49 -0.16 -0.55 8.37 8.13 1jdfB1 LEU 128 HA -0.23 0.10 0.66 -0.75 4.35 4.12 1jdfB1 LEU 128 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 1jdfB1 LEU 128 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 1jdfB1 LEU 128 HG 0.01 0.00 0.01 -0.04 1.64 1.63 1jdfB1 LEU 128 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1jdfB1 LEU 128 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 1jdfB1 GLY 129 H -0.05 0.24 -0.40 -0.55 8.43 7.68 1jdfB1 GLY 129 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 1jdfB1 GLY 129 HA3 -0.03 0.03 0.47 -0.51 4.01 3.96 1jdfB1 VAL 130 H -0.05 0.46 0.11 -0.55 8.24 8.21 1jdfB1 VAL 130 HA -0.03 0.23 0.83 -0.75 4.13 4.41 1jdfB1 VAL 130 HB -0.03 -0.04 0.04 -0.04 2.12 2.05 1jdfB1 VAL 130 HG13 -0.03 0.05 -0.25 -0.04 0.97 0.70 1jdfB1 VAL 130 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1jdfB1 ASN 131 H -0.02 0.18 0.07 -0.55 8.53 8.21 1jdfB1 ASN 131 HA -0.10 0.16 0.55 -0.75 4.76 4.62 1jdfB1 ASN 131 HB2 0.07 -0.10 0.09 -0.04 2.88 2.89 1jdfB1 ASN 131 HB3 0.06 0.42 -0.06 -0.04 2.79 3.17 1jdfB1 ASN 131 HD21 0.05 -0.06 -0.01 -0.04 7.03 6.97 1jdfB1 ASN 131 HD22 0.10 0.51 0.06 -0.04 7.74 8.36 1jdfB1 VAL 132 H -0.53 0.55 0.12 -0.55 8.24 7.83 1jdfB1 VAL 132 HA -0.15 0.07 0.33 -0.75 4.13 3.62 1jdfB1 VAL 132 HB -0.61 0.04 -0.00 -0.04 2.12 1.50 1jdfB1 VAL 132 HG13 -0.07 -0.00 -0.19 -0.04 0.97 0.67 1jdfB1 VAL 132 HG23 -0.22 0.03 -0.34 -0.04 0.95 0.38 1jdfB1 ALA 133 H -0.01 0.14 -0.23 -0.55 8.40 7.76 1jdfB1 ALA 133 HA 0.06 0.18 0.27 -0.75 4.34 4.10 1jdfB1 ALA 133 HB3 0.17 0.01 -0.02 -0.04 1.41 1.53 1jdfB1 SER 134 H -0.01 0.19 -0.44 -0.55 8.46 7.66 1jdfB1 SER 134 HA -0.01 -0.04 0.44 -0.75 4.49 4.12 1jdfB1 SER 134 HB2 -0.02 0.12 -0.00 -0.04 3.95 4.01 1jdfB1 SER 134 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 1jdfB1 LEU 135 H -0.04 0.45 -0.51 -0.55 8.37 7.73 1jdfB1 LEU 135 HA -0.01 0.16 0.71 -0.75 4.35 4.45 1jdfB1 LEU 135 HB2 -0.05 0.06 0.05 -0.04 1.64 1.66 1jdfB1 LEU 135 HB3 -0.03 -0.12 0.09 -0.04 1.64 1.54 1jdfB1 LEU 135 HG -0.06 0.13 -0.20 -0.04 1.64 1.47 1jdfB1 LEU 135 HD13 -0.11 -0.04 -0.14 -0.04 0.93 0.61 1jdfB1 LEU 135 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1jdfB1 LEU 136 H -0.01 0.41 -0.32 -0.55 8.37 7.90 1jdfB1 LEU 136 HA 0.02 0.09 0.95 -0.75 4.35 4.65 1jdfB1 LEU 136 HB2 -0.02 0.19 0.01 -0.04 1.64 1.77 1jdfB1 LEU 136 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.48 1jdfB1 LEU 136 HG -0.00 0.18 -0.25 -0.04 1.64 1.52 1jdfB1 LEU 136 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 1jdfB1 LEU 136 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.68 1jdfB1 GLY 137 H -0.01 0.01 0.11 -0.55 8.43 8.00 1jdfB1 GLY 137 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 1jdfB1 GLY 137 HA3 -0.06 0.09 0.37 -0.51 4.01 3.90 1jdfB1 ASP 138 H -0.06 0.24 0.19 -0.55 8.40 8.22 1jdfB1 ASP 138 HA -0.03 0.11 0.80 -0.75 4.63 4.75 1jdfB1 ASP 138 HB2 -0.05 0.07 0.12 -0.04 2.71 2.80 1jdfB1 ASP 138 HB3 -0.03 -0.01 0.21 -0.04 2.70 2.82 1jdfB1 GLY 139 H -0.03 0.56 -0.27 -0.55 8.43 8.14 1jdfB1 GLY 139 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 1jdfB1 GLY 139 HA3 -0.03 0.07 0.65 -0.51 4.01 4.20 1jdfB1 GLN 140 H -0.02 -0.01 0.06 -0.55 8.47 7.96 1jdfB1 GLN 140 HA -0.03 0.13 0.34 -0.75 4.36 4.04 1jdfB1 GLN 140 HB2 0.00 -0.14 -0.10 -0.04 2.15 1.87 1jdfB1 GLN 140 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.96 1jdfB1 GLN 140 HG2 -0.02 -0.02 -0.26 -0.04 2.40 2.05 1jdfB1 GLN 140 HG3 -0.01 0.06 0.04 -0.04 2.39 2.43 1jdfB1 GLN 140 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.89 1jdfB1 GLN 140 HE22 -0.02 0.45 0.06 -0.04 7.69 8.14 1jdfB1 GLN 141 H -0.05 0.77 0.42 -0.55 8.47 9.05 1jdfB1 GLN 141 HA -0.06 0.12 0.88 -0.75 4.36 4.55 1jdfB1 GLN 141 HB2 -0.10 0.17 -0.17 -0.04 2.15 2.00 1jdfB1 GLN 141 HB3 -0.10 -0.11 -0.05 -0.04 2.02 1.72 1jdfB1 GLN 141 HG2 -0.10 0.20 -0.31 -0.04 2.40 2.14 1jdfB1 GLN 141 HG3 -0.15 -0.06 -0.78 -0.04 2.39 1.35 1jdfB1 GLN 141 HE21 -0.07 -0.08 -0.10 -0.04 6.97 6.69 1jdfB1 GLN 141 HE22 -0.08 0.09 -0.28 -0.04 7.69 7.38 1jdfB1 ARG 142 H -0.04 0.32 0.27 -0.55 8.46 8.47 1jdfB1 ARG 142 HA -0.03 0.10 0.77 -0.75 4.34 4.44 1jdfB1 ARG 142 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.93 1jdfB1 ARG 142 HB3 -0.03 0.13 -0.10 -0.04 1.80 1.76 1jdfB1 ARG 142 HG2 -0.03 0.04 0.13 -0.04 1.67 1.77 1jdfB1 ARG 142 HG3 -0.01 -0.09 -0.21 -0.04 1.67 1.31 1jdfB1 ARG 142 HD2 0.02 -0.08 -0.17 -0.04 3.22 2.95 1jdfB1 ARG 142 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1jdfB1 SER 143 H -0.02 0.15 0.18 -0.55 8.46 8.22 1jdfB1 SER 143 HA -0.03 0.21 0.79 -0.75 4.49 4.71 1jdfB1 SER 143 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.02 1jdfB1 SER 143 HB3 -0.03 0.02 0.05 -0.04 3.93 3.94 1jdfB1 GLU 144 H -0.02 0.21 0.03 -0.55 8.60 8.28 1jdfB1 GLU 144 HA -0.04 0.18 0.83 -0.75 4.29 4.51 1jdfB1 GLU 144 HB2 -0.01 0.01 -0.12 -0.04 2.09 1.93 1jdfB1 GLU 144 HB3 -0.03 0.01 -0.16 -0.04 1.99 1.77 1jdfB1 GLU 144 HG2 -0.01 -0.13 -0.04 -0.04 2.34 2.12 1jdfB1 GLU 144 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 1jdfB1 VAL 145 H 0.01 0.71 0.29 -0.55 8.24 8.70 1jdfB1 VAL 145 HA 0.05 0.22 1.00 -0.75 4.13 4.65 1jdfB1 VAL 145 HB 0.09 -0.07 0.06 -0.04 2.12 2.16 1jdfB1 VAL 145 HG13 0.16 0.02 -0.18 -0.04 0.97 0.92 1jdfB1 VAL 145 HG23 0.05 0.04 -0.25 -0.04 0.95 0.75 1jdfB1 GLU 146 H 0.06 0.20 0.12 -0.55 8.60 8.43 1jdfB1 GLU 146 HA 0.06 0.26 0.78 -0.75 4.29 4.63 1jdfB1 GLU 146 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 1jdfB1 GLU 146 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1jdfB1 GLU 146 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 1jdfB1 GLU 146 HG3 0.04 0.13 0.04 -0.04 2.34 2.51 1jdfB1 MET 147 H 0.12 0.91 0.43 -0.55 8.47 9.38 1jdfB1 MET 147 HA 0.08 0.11 0.87 -0.75 4.52 4.82 1jdfB1 MET 147 HB2 0.32 -0.03 -0.03 -0.04 2.15 2.37 1jdfB1 MET 147 HB3 0.21 0.01 0.01 -0.04 2.03 2.22 1jdfB1 MET 147 HG2 0.16 0.15 -0.14 -0.04 2.63 2.76 1jdfB1 MET 147 HG3 0.23 -0.11 -0.16 -0.04 2.56 2.49 1jdfB1 MET 147 HE3 0.24 0.01 -0.17 -0.04 2.10 2.15 1jdfB1 LEU 148 H -0.07 0.52 0.06 -0.55 8.37 8.33 1jdfB1 LEU 148 HA -0.25 0.17 0.80 -0.75 4.35 4.32 1jdfB1 LEU 148 HB2 -0.27 0.01 -0.37 -0.04 1.64 0.98 1jdfB1 LEU 148 HB3 -0.14 -0.02 -0.29 -0.04 1.64 1.15 1jdfB1 LEU 148 HG -0.16 0.11 -0.59 -0.04 1.64 0.96 1jdfB1 LEU 148 HD13 -0.32 -0.04 -0.51 -0.04 0.93 0.02 1jdfB1 LEU 148 HD23 -0.14 0.02 -0.33 -0.04 0.89 0.39 1jdfB1 GLY 149 H -0.86 0.83 0.36 -0.55 8.43 8.22 1jdfB1 GLY 149 HA2 -1.59 0.06 0.68 -0.51 4.01 2.65 1jdfB1 GLY 149 HA3 -1.02 0.04 0.32 -0.51 4.01 2.84 1jdfB1 TYR 150 H -0.13 0.19 0.15 -0.55 8.29 7.95 1jdfB1 TYR 150 HA -0.11 0.11 0.69 -0.75 4.56 4.49 1jdfB1 TYR 150 HB2 -0.05 0.09 0.12 -0.04 3.06 3.18 1jdfB1 TYR 150 HB3 0.31 -0.05 0.19 -0.04 2.98 3.40 1jdfB1 TYR 150 HD2 -0.28 0.09 -0.30 -0.04 7.15 6.62 1jdfB1 TYR 150 HE2 -0.50 -0.03 -0.15 -0.04 6.85 6.13 1jdfB1 LEU 151 H 0.13 0.87 0.47 -0.55 8.37 9.30 1jdfB1 LEU 151 HA 0.50 0.09 0.64 -0.75 4.35 4.82 1jdfB1 LEU 151 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.67 1jdfB1 LEU 151 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 1jdfB1 LEU 151 HG 0.07 0.10 -0.03 -0.04 1.64 1.75 1jdfB1 LEU 151 HD13 -0.26 -0.00 -0.10 -0.04 0.93 0.53 1jdfB1 LEU 151 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.67 1jdfB1 PHE 152 H 0.56 0.29 0.22 -0.55 8.34 8.86 1jdfB1 PHE 152 HA -0.08 0.08 0.90 -0.75 4.62 4.75 1jdfB1 PHE 152 HB2 -0.51 0.02 -0.04 -0.04 3.15 2.58 1jdfB1 PHE 152 HB3 -0.35 0.08 -0.06 -0.04 3.06 2.68 1jdfB1 PHE 152 HD2 -0.30 0.17 -0.11 -0.04 7.28 7.00 1jdfB1 PHE 152 HE2 -0.89 -0.03 -0.12 -0.04 7.38 6.30 1jdfB1 PHE 152 HZ -0.56 -0.07 -0.10 -0.04 7.32 6.54 1jdfB1 PHE 153 H 0.19 0.23 0.22 -0.55 8.34 8.43 1jdfB1 PHE 153 HA 0.08 0.19 0.75 -0.75 4.62 4.89 1jdfB1 PHE 153 HB2 0.04 -0.03 0.19 -0.04 3.15 3.31 1jdfB1 PHE 153 HB3 0.02 0.02 0.03 -0.04 3.06 3.10 1jdfB1 PHE 153 HD2 0.05 0.12 0.03 -0.04 7.28 7.44 1jdfB1 PHE 153 HE2 0.06 -0.08 -0.18 -0.04 7.38 7.14 1jdfB1 PHE 153 HZ 0.06 -0.03 -0.07 -0.04 7.32 7.24 1jdfB1 VAL 154 H 0.16 0.33 0.27 -0.55 8.24 8.45 1jdfB1 VAL 154 HA -0.08 0.18 0.86 -0.75 4.13 4.34 1jdfB1 VAL 154 HB 0.05 0.06 0.06 -0.04 2.12 2.25 1jdfB1 VAL 154 HG13 -0.09 0.04 -0.34 -0.04 0.97 0.54 1jdfB1 VAL 154 HG23 0.14 0.02 -0.16 -0.04 0.95 0.91 1jdfB1 GLY 155 H -0.13 0.57 0.19 -0.55 8.43 8.51 1jdfB1 GLY 155 HA2 -0.05 0.02 0.45 -0.51 4.01 3.92 1jdfB1 GLY 155 HA3 -0.11 0.08 0.23 -0.51 4.01 3.70 1jdfB1 ASN 156 H -0.06 0.15 0.10 -0.55 8.53 8.18 1jdfB1 ASN 156 HA -0.07 0.04 0.57 -0.75 4.76 4.55 1jdfB1 ASN 156 HB2 -0.03 0.02 0.16 -0.04 2.88 2.98 1jdfB1 ASN 156 HB3 -0.04 0.06 0.22 -0.04 2.79 2.99 1jdfB1 ASN 156 HD21 -0.02 0.05 0.02 -0.04 7.03 7.04 1jdfB1 ASN 156 HD22 -0.02 0.01 0.04 -0.04 7.74 7.74 1jdfB1 ARG 157 H -0.14 0.28 0.27 -0.55 8.46 8.32 1jdfB1 ARG 157 HA -0.25 0.07 0.34 -0.75 4.34 3.75 1jdfB1 ARG 157 HB2 -0.10 0.04 0.11 -0.04 1.90 1.92 1jdfB1 ARG 157 HB3 -0.43 0.01 0.15 -0.04 1.80 1.49 1jdfB1 ARG 157 HG2 -0.09 -0.11 0.20 -0.04 1.67 1.63 1jdfB1 ARG 157 HG3 -0.04 -0.00 -0.09 -0.04 1.67 1.50 1jdfB1 ARG 157 HD2 0.02 0.10 -0.01 -0.04 3.22 3.28 1jdfB1 ARG 157 HD3 -0.05 0.02 0.10 -0.04 3.22 3.25 1jdfB1 LYS 158 H -0.05 -0.01 -0.21 -0.55 8.42 7.59 1jdfB1 LYS 158 HA -0.03 0.20 0.49 -0.75 4.32 4.23 1jdfB1 ALA 159 H -0.04 0.25 -0.42 -0.55 8.40 7.64 1jdfB1 ALA 159 HA -0.01 0.07 0.47 -0.75 4.34 4.11 1jdfB1 ALA 159 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1jdfB1 THR 160 H -0.04 0.35 -0.80 -0.55 8.28 7.24 1jdfB1 THR 160 HA -0.16 0.23 0.93 -0.75 4.39 4.63 1jdfB1 THR 160 HB -0.27 -0.05 0.10 -0.04 4.32 4.06 1jdfB1 THR 160 HG23 0.03 0.01 -0.28 -0.04 1.22 0.94 1jdfB1 PRO 161 HA -0.13 0.17 0.61 -0.51 4.44 4.58 1jdfB1 PRO 161 HB2 -0.13 -0.01 0.15 -0.04 2.28 2.25 1jdfB1 PRO 161 HB3 -0.13 0.02 0.08 -0.04 2.02 1.96 1jdfB1 PRO 161 HG2 -0.68 0.01 -0.07 -0.04 2.03 1.25 1jdfB1 PRO 161 HG3 -0.28 0.02 0.05 -0.04 2.03 1.78 1jdfB1 PRO 161 HD2 -1.44 0.07 0.22 -0.04 3.68 2.49 1jdfB1 PRO 161 HD3 -0.34 0.18 0.13 -0.04 3.65 3.58 1jdfB1 LEU 162 H -0.22 0.02 -0.55 -0.55 8.37 7.08 1jdfB1 LEU 162 HA -0.20 0.15 0.61 -0.75 4.35 4.15 1jdfB1 LEU 162 HB2 -0.11 0.00 0.02 -0.04 1.64 1.51 1jdfB1 LEU 162 HB3 -0.53 0.00 0.01 -0.04 1.64 1.08 1jdfB1 LEU 162 HG -0.41 -0.03 -0.02 -0.04 1.64 1.13 1jdfB1 LEU 162 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.99 1jdfB1 LEU 162 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1jdfB1 PRO 163 HA -0.10 0.18 0.48 -0.51 4.44 4.50 1jdfB1 PRO 163 HB2 -0.03 -0.00 0.17 -0.04 2.28 2.37 1jdfB1 PRO 163 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1jdfB1 PRO 163 HG2 -0.47 -0.01 0.02 -0.04 2.03 1.53 1jdfB1 PRO 163 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1jdfB1 PRO 163 HD2 -0.29 0.02 0.17 -0.04 3.68 3.54 1jdfB1 PRO 163 HD3 -0.12 0.21 0.20 -0.04 3.65 3.89 1jdfB1 TYR 164 H -0.04 0.40 -0.22 -0.55 8.29 7.88 1jdfB1 TYR 164 HA -0.20 0.02 0.54 -0.75 4.56 4.17 1jdfB1 TYR 164 HB2 -0.10 0.00 0.14 -0.04 3.06 3.06 1jdfB1 TYR 164 HB3 -0.08 0.10 0.06 -0.04 2.98 3.02 1jdfB1 TYR 164 HD2 -0.12 0.21 0.03 -0.04 7.15 7.23 1jdfB1 TYR 164 HE2 -0.11 0.10 -0.33 -0.04 6.85 6.46 1jdfB1 GLN 165 H 0.01 0.08 0.22 -0.55 8.47 8.23 1jdfB1 GLN 165 HA -0.09 0.07 0.40 -0.75 4.36 3.98 1jdfB1 GLN 165 HB2 -0.23 -0.04 0.11 -0.04 2.15 1.95 1jdfB1 GLN 165 HB3 -0.08 0.02 0.14 -0.04 2.02 2.06 1jdfB1 GLN 165 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.41 1jdfB1 GLN 165 HG3 -0.31 0.02 -0.35 -0.04 2.39 1.71 1jdfB1 GLN 165 HE21 0.15 0.01 -0.09 -0.04 6.97 7.00 1jdfB1 GLN 165 HE22 0.33 0.01 -0.21 -0.04 7.69 7.79 1jdfB1 SER 166 H -0.26 0.26 0.21 -0.55 8.46 8.12 1jdfB1 SER 166 HA -0.72 0.08 0.42 -0.75 4.49 3.52 1jdfB1 SER 166 HB2 -0.08 -0.06 0.04 -0.04 3.95 3.81 1jdfB1 SER 166 HB3 -0.09 0.26 -0.11 -0.04 3.93 3.94 1jdfB1 GLN 167 H -0.08 0.27 0.01 -0.55 8.47 8.13 1jdfB1 GLN 167 HA -0.07 0.13 0.74 -0.75 4.36 4.40 1jdfB1 GLN 167 HB2 0.06 0.25 0.10 -0.04 2.15 2.52 1jdfB1 GLN 167 HB3 -0.02 -0.11 0.06 -0.04 2.02 1.92 1jdfB1 GLN 167 HG2 -0.10 -0.00 -0.06 -0.04 2.40 2.19 1jdfB1 GLN 167 HG3 -0.23 -0.09 -0.64 -0.04 2.39 1.38 1jdfB1 GLN 167 HE21 -0.20 -0.03 -0.04 -0.04 6.97 6.67 1jdfB1 GLN 167 HE22 -0.13 -0.02 -0.04 -0.04 7.69 7.47 1jdfB1 PRO 168 HA 0.00 0.10 0.42 -0.51 4.44 4.45 1jdfB1 PRO 168 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1jdfB1 PRO 168 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1jdfB1 PRO 168 HG2 -0.02 -0.09 0.04 -0.04 2.03 1.92 1jdfB1 PRO 168 HG3 -0.03 0.09 0.00 -0.04 2.03 2.05 1jdfB1 PRO 168 HD2 -0.06 0.22 -0.08 -0.04 3.68 3.73 1jdfB1 PRO 168 HD3 -0.05 0.12 -0.18 -0.04 3.65 3.50 1jdfB1 ASP 169 H -0.01 0.11 -0.19 -0.55 8.40 7.76 1jdfB1 ASP 169 HA 0.00 0.24 0.72 -0.75 4.63 4.85 1jdfB1 ASP 170 H 0.02 0.45 -0.57 -0.55 8.40 7.74 1jdfB1 ASP 170 HA 0.02 0.01 0.53 -0.75 4.63 4.44 1jdfB1 ASP 170 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.65 1jdfB1 ASP 170 HB3 0.07 0.13 -0.07 -0.04 2.70 2.79 1jdfB1 SER 171 H 0.03 0.13 0.14 -0.55 8.46 8.22 1jdfB1 SER 171 HA 0.03 0.07 0.27 -0.75 4.49 4.10 1jdfB1 SER 171 HB2 0.03 0.04 0.14 -0.04 3.95 4.11 1jdfB1 SER 171 HB3 0.05 -0.08 0.12 -0.04 3.93 3.98 1jdfB1 CYS 172 H 0.12 0.02 -0.25 -0.55 8.50 7.85 1jdfB1 CYS 172 HA 0.02 0.06 0.49 -0.75 4.58 4.39 1jdfB1 CYS 172 HB2 0.12 0.06 0.07 -0.04 2.97 3.18 1jdfB1 CYS 172 HB3 0.30 -0.02 0.07 -0.04 2.97 3.29 1jdfB1 ASP 173 H 0.01 0.18 0.23 -0.55 8.40 8.27 1jdfB1 ASP 173 HA 0.02 0.16 0.39 -0.75 4.63 4.45 1jdfB1 ASP 173 HB2 0.04 -0.04 0.21 -0.04 2.71 2.88 1jdfB1 ASP 173 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 1jdfB1 TRP 174 H 0.11 0.12 -0.10 -0.55 7.97 7.55 1jdfB1 TRP 174 HA -0.12 0.06 0.37 -0.75 4.62 4.17 1jdfB1 TRP 174 HB2 -0.18 0.07 -0.17 -0.04 3.23 2.91 1jdfB1 TRP 174 HB3 -0.42 -0.04 0.02 -0.04 3.23 2.75 1jdfB1 TRP 174 HD1 -0.46 -0.01 -0.12 -0.04 7.22 6.58 1jdfB1 TRP 174 HE1 -0.09 0.42 0.03 -0.04 10.20 10.53 1jdfB1 TRP 174 HE3 -0.12 -0.04 0.02 -0.04 7.59 7.40 1jdfB1 TRP 174 HZ2 -1.13 -0.05 -0.35 -0.04 7.44 5.87 1jdfB1 TRP 174 HZ3 -0.27 0.02 -0.00 -0.04 7.13 6.83 1jdfB1 TRP 174 HH2 -1.51 0.02 -0.05 -0.04 7.19 5.61 1jdfB1 TYR 175 H -0.14 0.04 -0.26 -0.55 8.29 7.38 1jdfB1 TYR 175 HA -0.40 0.10 0.30 -0.75 4.56 3.80 1jdfB1 TYR 175 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 1jdfB1 TYR 175 HB3 -0.03 -0.00 0.02 -0.04 2.98 2.92 1jdfB1 TYR 175 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 1jdfB1 TYR 175 HE2 0.08 0.11 -0.05 -0.04 6.85 6.95 1jdfB1 ARG 176 H -0.03 0.28 -0.56 -0.55 8.46 7.59 1jdfB1 ARG 176 HA 0.06 0.12 0.70 -0.75 4.34 4.47 1jdfB1 ARG 176 HB2 0.03 0.13 0.04 -0.04 1.90 2.06 1jdfB1 ARG 176 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 1jdfB1 ARG 176 HG2 0.01 -0.19 -0.03 -0.04 1.67 1.42 1jdfB1 ARG 176 HG3 0.01 0.19 0.09 -0.04 1.67 1.93 1jdfB1 ARG 176 HD2 0.00 -0.10 -0.13 -0.04 3.22 2.95 1jdfB1 ARG 176 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1jdfB1 LEU 177 H -0.11 0.76 0.23 -0.55 8.37 8.70 1jdfB1 LEU 177 HA -0.06 0.01 0.45 -0.75 4.35 3.99 1jdfB1 LEU 177 HB2 -0.08 0.04 0.11 -0.04 1.64 1.66 1jdfB1 LEU 177 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 1jdfB1 LEU 177 HG -0.00 0.08 0.11 -0.04 1.64 1.79 1jdfB1 LEU 177 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.82 1jdfB1 LEU 177 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1jdfB1 ARG 178 H -0.70 0.61 -0.16 -0.55 8.46 7.65 1jdfB1 ARG 178 HA -0.51 -0.01 0.33 -0.75 4.34 3.39 1jdfB1 ARG 178 HB2 -1.20 -0.09 0.10 -0.04 1.90 0.67 1jdfB1 ARG 178 HB3 -2.49 0.04 0.08 -0.04 1.80 -0.62 1jdfB1 ARG 178 HG2 -0.89 0.10 -0.18 -0.04 1.67 0.66 1jdfB1 ARG 178 HG3 -1.35 -0.04 -0.36 -0.04 1.67 -0.12 1jdfB1 ARG 178 HD2 -0.53 -0.01 0.01 -0.04 3.22 2.66 1jdfB1 ARG 178 HD3 -1.22 -0.06 -0.13 -0.04 3.22 1.77 1jdfB1 HIS 179 H -0.16 0.29 -0.81 -0.55 8.41 7.19 1jdfB1 HIS 179 HA -0.03 0.10 0.86 -0.75 4.63 4.80 1jdfB1 HIS 179 HB2 -0.07 0.06 0.04 -0.04 3.26 3.26 1jdfB1 HIS 179 HB3 -0.04 0.09 0.20 -0.04 3.20 3.40 1jdfB1 HIS 179 HD2 -0.10 0.23 0.09 -0.04 6.97 7.15 1jdfB1 HIS 179 HE1 -0.01 -0.01 -0.17 -0.04 7.75 7.52 1jdfB1 GLU 180 H -0.03 0.61 0.01 -0.55 8.60 8.65 1jdfB1 GLU 180 HA -0.01 0.09 0.99 -0.75 4.29 4.61 1jdfB1 GLU 180 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 1jdfB1 GLU 180 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1jdfB1 GLU 180 HG2 0.01 0.15 -0.08 -0.04 2.34 2.38 1jdfB1 GLU 180 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1jdfB1 GLU 181 H -0.02 0.01 0.12 -0.55 8.60 8.17 1jdfB1 GLU 181 HA -0.01 0.24 0.03 -0.75 4.29 3.79 1jdfB1 GLU 181 HB2 -0.03 -0.11 0.00 -0.04 2.09 1.92 1jdfB1 GLU 181 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 1jdfB1 GLU 181 HG2 0.02 -0.09 -0.27 -0.04 2.34 1.96 1jdfB1 GLU 181 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1jdfB1 ALA 182 H 0.06 0.89 0.27 -0.55 8.40 9.08 1jdfB1 ALA 182 HA 0.09 0.01 0.75 -0.75 4.34 4.43 1jdfB1 ALA 182 HB3 0.12 0.00 0.07 -0.04 1.41 1.56 1jdfB1 MET 183 H 0.10 0.15 0.06 -0.55 8.47 8.23 1jdfB1 MET 183 HA 0.27 0.20 0.88 -0.75 4.52 5.12 1jdfB1 MET 183 HB2 0.02 0.02 0.02 -0.04 2.15 2.16 1jdfB1 MET 183 HB3 -0.04 -0.01 0.14 -0.04 2.03 2.08 1jdfB1 MET 183 HG2 0.04 -0.01 -0.31 -0.04 2.63 2.31 1jdfB1 MET 183 HG3 -0.01 0.01 -0.07 -0.04 2.56 2.45 1jdfB1 MET 183 HE3 -0.08 -0.01 -0.09 -0.04 2.10 1.89 1jdfB1 THR 184 H 0.17 0.13 0.04 -0.55 8.28 8.08 1jdfB1 THR 184 HA 0.12 0.30 0.86 -0.75 4.39 4.92 1jdfB1 THR 184 HB 0.06 0.08 0.13 -0.04 4.32 4.54 1jdfB1 THR 184 HG23 0.04 0.03 -0.20 -0.04 1.22 1.05 1jdfB1 PRO 185 HA 0.10 0.08 0.41 -0.51 4.44 4.52 1jdfB1 PRO 185 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 1jdfB1 PRO 185 HB3 0.07 0.14 -0.04 -0.04 2.02 2.15 1jdfB1 PRO 185 HG2 0.07 0.11 -0.00 -0.04 2.03 2.16 1jdfB1 PRO 185 HG3 0.12 0.01 -0.10 -0.04 2.03 2.02 1jdfB1 PRO 185 HD2 0.07 0.13 0.20 -0.04 3.68 4.04 1jdfB1 PRO 185 HD3 0.11 0.19 0.17 -0.04 3.65 4.08 1jdfB1 ASP 186 H 0.06 0.15 -0.14 -0.55 8.40 7.92 1jdfB1 ASP 186 HA 0.03 0.13 0.37 -0.75 4.63 4.40 1jdfB1 ASP 186 HB2 0.04 -0.08 0.06 -0.04 2.71 2.69 1jdfB1 ASP 186 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 1jdfB1 ALA 187 H 0.07 0.02 -0.26 -0.55 8.40 7.69 1jdfB1 ALA 187 HA 0.06 0.11 0.42 -0.75 4.34 4.17 1jdfB1 ALA 187 HB3 0.09 0.02 0.15 -0.04 1.41 1.63 1jdfB1 VAL 188 H 0.08 0.46 -0.16 -0.55 8.24 8.07 1jdfB1 VAL 188 HA 0.03 0.08 0.44 -0.75 4.13 3.92 1jdfB1 VAL 188 HB 0.01 0.08 0.11 -0.04 2.12 2.27 1jdfB1 VAL 188 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.63 1jdfB1 VAL 188 HG23 -0.15 0.02 -0.12 -0.04 0.95 0.66 1jdfB1 VAL 189 H 0.03 0.64 -0.07 -0.55 8.24 8.29 1jdfB1 VAL 189 HA 0.02 0.05 0.40 -0.75 4.13 3.84 1jdfB1 VAL 189 HB 0.03 0.08 0.14 -0.04 2.12 2.32 1jdfB1 VAL 189 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1jdfB1 VAL 189 HG23 0.02 0.08 -0.10 -0.04 0.95 0.91 1jdfB1 ARG 190 H 0.05 0.55 -0.13 -0.55 8.46 8.37 1jdfB1 ARG 190 HA 0.07 0.02 0.41 -0.75 4.34 4.09 1jdfB1 LEU 191 H 0.08 0.42 -0.31 -0.55 8.37 8.02 1jdfB1 LEU 191 HA 0.23 -0.00 0.40 -0.75 4.35 4.22 1jdfB1 LEU 191 HB2 0.12 0.21 0.24 -0.04 1.64 2.17 1jdfB1 LEU 191 HB3 0.14 0.04 0.09 -0.04 1.64 1.87 1jdfB1 LEU 191 HG 0.39 -0.07 -0.01 -0.04 1.64 1.92 1jdfB1 LEU 191 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 1jdfB1 LEU 191 HD23 0.32 -0.03 0.05 -0.04 0.89 1.19 1jdfB1 ALA 192 H 0.01 0.56 -0.15 -0.55 8.40 8.28 1jdfB1 ALA 192 HA -0.13 -0.03 0.37 -0.75 4.34 3.80 1jdfB1 ALA 192 HB3 -0.59 0.04 0.06 -0.04 1.41 0.88 1jdfB1 GLU 193 H 0.14 0.71 -0.05 -0.55 8.60 8.85 1jdfB1 GLU 193 HA 0.42 0.04 0.37 -0.75 4.29 4.37 1jdfB1 GLU 193 HB2 0.12 0.05 0.19 -0.04 2.09 2.41 1jdfB1 GLU 193 HB3 0.13 -0.05 0.01 -0.04 1.99 2.04 1jdfB1 GLU 193 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1jdfB1 GLU 193 HG3 0.12 0.12 0.06 -0.04 2.34 2.60 1jdfB1 ALA 194 H 0.17 0.65 -0.25 -0.55 8.40 8.43 1jdfB1 ALA 194 HA 0.12 -0.03 0.41 -0.75 4.34 4.08 1jdfB1 ALA 194 HB3 0.31 0.01 0.05 -0.04 1.41 1.73 1jdfB1 ALA 195 H 0.07 0.67 -0.05 -0.55 8.40 8.54 1jdfB1 ALA 195 HA -0.69 -0.05 0.41 -0.75 4.34 3.25 1jdfB1 ALA 195 HB3 -0.51 0.02 0.07 -0.04 1.41 0.95 1jdfB1 TYR 196 H 0.28 0.80 -0.21 -0.55 8.29 8.62 1jdfB1 TYR 196 HA 0.13 -0.20 0.44 -0.75 4.56 4.18 1jdfB1 TYR 196 HB2 0.42 0.00 0.01 -0.04 3.06 3.45 1jdfB1 TYR 196 HB3 0.28 0.14 0.15 -0.04 2.98 3.51 1jdfB1 TYR 196 HD2 0.17 0.02 -0.05 -0.04 7.15 7.24 1jdfB1 TYR 196 HE2 0.08 0.03 -0.08 -0.04 6.85 6.84 1jdfB1 GLU 197 H 0.04 0.59 -0.04 -0.55 8.60 8.65 1jdfB1 GLU 197 HA -0.38 0.04 0.44 -0.75 4.29 3.63 1jdfB1 GLU 197 HB2 -0.01 0.01 0.15 -0.04 2.09 2.19 1jdfB1 GLU 197 HB3 -0.05 0.07 0.24 -0.04 1.99 2.21 1jdfB1 GLU 197 HG2 -0.13 -0.01 -0.25 -0.04 2.34 1.90 1jdfB1 GLU 197 HG3 -0.11 0.00 0.04 -0.04 2.34 2.23 1jdfB1 LYS 198 H -0.26 0.42 -0.13 -0.55 8.42 7.89 1jdfB1 LYS 198 HA -0.40 0.05 0.52 -0.75 4.32 3.74 1jdfB1 LYS 198 HB2 -0.42 -0.12 0.12 -0.04 1.87 1.40 1jdfB1 LYS 198 HB3 -0.78 0.06 0.17 -0.04 1.79 1.20 1jdfB1 LYS 198 HG2 -1.17 -0.05 -0.03 -0.04 1.46 0.17 1jdfB1 LYS 198 HG3 -1.91 0.07 -0.22 -0.04 1.46 -0.65 1jdfB1 LYS 198 HD2 -0.43 0.06 0.09 -0.04 1.69 1.37 1jdfB1 LYS 198 HD3 -0.51 -0.11 0.02 -0.04 1.68 1.04 1jdfB1 LYS 198 HE2 -0.33 -0.01 -0.04 -0.04 2.99 2.57 1jdfB1 LYS 198 HE3 -0.35 0.04 -0.02 -0.04 2.99 2.62 1jdfB1 TYR 199 H -0.37 0.62 0.07 -0.55 8.29 8.06 1jdfB1 TYR 199 HA -0.33 0.33 1.05 -0.75 4.56 4.85 1jdfB1 TYR 199 HB2 -1.38 -0.01 -0.02 -0.04 3.06 1.61 1jdfB1 TYR 199 HB3 -0.69 -0.07 0.02 -0.04 2.98 2.20 1jdfB1 TYR 199 HD2 -0.33 0.18 0.09 -0.04 7.15 7.04 1jdfB1 TYR 199 HE2 -0.80 -0.02 -0.02 -0.04 6.85 5.97 1jdfB1 GLY 200 H -0.37 0.63 0.02 -0.55 8.43 8.17 1jdfB1 GLY 200 HA2 -0.41 0.22 0.37 -0.51 4.01 3.69 1jdfB1 GLY 200 HA3 -0.21 -0.12 0.39 -0.51 4.01 3.56 1jdfB1 PHE 201 H -0.07 0.01 -0.14 -0.55 8.34 7.58 1jdfB1 PHE 201 HA -0.11 0.08 0.30 -0.75 4.62 4.14 1jdfB1 PHE 201 HB2 -0.47 -0.03 -0.09 -0.04 3.15 2.52 1jdfB1 PHE 201 HB3 -0.68 0.11 0.00 -0.04 3.06 2.46 1jdfB1 PHE 201 HD2 -0.11 0.13 -0.21 -0.04 7.28 7.04 1jdfB1 PHE 201 HE2 -0.25 -0.02 -0.19 -0.04 7.38 6.88 1jdfB1 PHE 201 HZ -0.41 -0.10 -0.09 -0.04 7.32 6.67 1jdfB1 ASN 202 H -0.02 0.05 0.23 -0.55 8.53 8.24 1jdfB1 ASN 202 HA -0.01 0.20 0.80 -0.75 4.76 5.01 1jdfB1 ASN 202 HB2 -0.02 -0.07 0.17 -0.04 2.88 2.92 1jdfB1 ASN 202 HB3 -0.01 0.03 0.05 -0.04 2.79 2.82 1jdfB1 ASN 202 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1jdfB1 ASN 202 HD22 0.02 -0.06 0.04 -0.04 7.74 7.70 1jdfB1 ASP 203 H -0.21 0.01 0.24 -0.55 8.40 7.90 1jdfB1 ASP 203 HA -0.20 0.24 1.03 -0.75 4.63 4.95 1jdfB1 ASP 203 HB2 -0.14 -0.09 0.05 -0.04 2.71 2.50 1jdfB1 ASP 203 HB3 -0.09 0.24 0.15 -0.04 2.70 2.96 1jdfB1 PHE 204 H -0.06 0.69 0.35 -0.55 8.34 8.76 1jdfB1 PHE 204 HA -0.29 0.07 1.03 -0.75 4.62 4.68 1jdfB1 PHE 204 HB2 -0.21 0.03 -0.04 -0.04 3.15 2.89 1jdfB1 PHE 204 HB3 -0.22 -0.01 0.04 -0.04 3.06 2.82 1jdfB1 PHE 204 HD2 -0.35 0.04 -0.09 -0.04 7.28 6.84 1jdfB1 PHE 204 HE2 -0.68 0.03 -0.15 -0.04 7.38 6.53 1jdfB1 PHE 204 HZ -0.43 0.03 -0.17 -0.04 7.32 6.71 1jdfB1 LYS 205 H -0.06 0.70 0.37 -0.55 8.42 8.88 1jdfB1 LYS 205 HA -0.18 0.13 0.86 -0.75 4.32 4.37 1jdfB1 LYS 205 HB2 -0.28 0.05 -0.20 -0.04 1.87 1.40 1jdfB1 LYS 205 HB3 -0.45 -0.04 -0.06 -0.04 1.79 1.21 1jdfB1 LYS 205 HG2 -0.50 -0.01 -0.41 -0.04 1.46 0.51 1jdfB1 LYS 205 HG3 -0.31 0.01 -0.15 -0.04 1.46 0.97 1jdfB1 LYS 205 HD2 -0.40 0.04 -0.17 -0.04 1.69 1.12 1jdfB1 LYS 205 HD3 -1.32 -0.05 -0.16 -0.04 1.68 0.12 1jdfB1 LYS 205 HE2 -0.46 0.00 -0.16 -0.04 2.99 2.33 1jdfB1 LYS 205 HE3 -0.23 -0.01 -0.17 -0.04 2.99 2.54 1jdfB1 LEU 206 H -0.15 0.59 0.28 -0.55 8.37 8.55 1jdfB1 LEU 206 HA -0.14 0.28 0.97 -0.75 4.35 4.71 1jdfB1 LEU 206 HB2 -0.13 0.02 -0.10 -0.04 1.64 1.39 1jdfB1 LEU 206 HB3 -0.09 0.01 0.09 -0.04 1.64 1.61 1jdfB1 LEU 206 HG -0.17 -0.00 -0.47 -0.04 1.64 0.95 1jdfB1 LEU 206 HD13 -0.57 0.00 -0.23 -0.04 0.93 0.10 1jdfB1 LEU 206 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.50 1jdfB1 LYS 207 H -0.32 0.56 0.24 -0.55 8.42 8.34 1jdfB1 LYS 207 HA -0.11 -0.01 0.65 -0.75 4.32 4.10 1jdfB1 LYS 207 HB2 -0.72 -0.02 0.14 -0.04 1.87 1.22 1jdfB1 LYS 207 HB3 -0.52 -0.06 0.32 -0.04 1.79 1.49 1jdfB1 LYS 207 HG2 0.14 0.22 0.15 -0.04 1.46 1.93 1jdfB1 LYS 207 HG3 0.05 0.23 -0.07 -0.04 1.46 1.63 1jdfB1 LYS 207 HD2 0.16 -0.04 0.01 -0.04 1.69 1.77 1jdfB1 LYS 207 HD3 0.16 -0.14 0.06 -0.04 1.68 1.73 1jdfB1 LYS 207 HE2 0.02 0.26 0.17 -0.04 2.99 3.40 1jdfB1 LYS 207 HE3 -0.00 -0.04 0.08 -0.04 2.99 2.99 1jdfB1 GLY 208 H -0.02 0.54 0.21 -0.55 8.43 8.61 1jdfB1 GLY 208 HA2 0.29 0.13 0.75 -0.51 4.01 4.67 1jdfB1 GLY 208 HA3 0.12 -0.05 0.17 -0.51 4.01 3.74 1jdfB1 GLY 209 H 0.16 0.14 0.13 -0.55 8.43 8.31 1jdfB1 GLY 209 HA2 0.09 0.07 0.34 -0.51 4.01 4.00 1jdfB1 GLY 209 HA3 0.04 0.15 0.55 -0.51 4.01 4.24 1jdfB1 VAL 210 H 0.13 -0.06 -0.16 -0.55 8.24 7.60 1jdfB1 VAL 210 HA 0.08 0.15 0.77 -0.75 4.13 4.37 1jdfB1 VAL 210 HB -0.04 -0.07 -0.01 -0.04 2.12 1.97 1jdfB1 VAL 210 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 1jdfB1 VAL 210 HG23 0.17 0.05 -0.45 -0.04 0.95 0.68 1jdfB1 LEU 211 H -0.05 -0.00 0.07 -0.55 8.37 7.84 1jdfB1 LEU 211 HA -0.04 0.24 0.72 -0.75 4.35 4.52 1jdfB1 LEU 211 HB2 -0.20 -0.04 -0.01 -0.04 1.64 1.35 1jdfB1 LEU 211 HB3 -0.11 -0.03 0.11 -0.04 1.64 1.57 1jdfB1 LEU 211 HG -0.50 -0.09 -0.16 -0.04 1.64 0.86 1jdfB1 LEU 211 HD13 -0.52 0.02 -0.05 -0.04 0.93 0.35 1jdfB1 LEU 211 HD23 -0.14 0.04 -0.09 -0.04 0.89 0.67 1jdfB1 ALA 212 H -0.01 0.18 0.11 -0.55 8.40 8.13 1jdfB1 ALA 212 HA 0.04 0.14 0.43 -0.75 4.34 4.20 1jdfB1 ALA 212 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1jdfB1 GLY 213 H -0.00 0.22 0.20 -0.55 8.43 8.31 1jdfB1 GLY 213 HA2 0.24 0.04 0.37 -0.51 4.01 4.15 1jdfB1 GLY 213 HA3 -0.64 0.11 0.34 -0.51 4.01 3.32 1jdfB1 GLU 214 H -0.19 0.09 -0.19 -0.55 8.60 7.76 1jdfB1 GLU 214 HA -0.21 0.13 0.36 -0.75 4.29 3.82 1jdfB1 GLU 215 H -0.04 0.18 -0.42 -0.55 8.60 7.77 1jdfB1 GLU 215 HA -0.01 0.13 0.55 -0.75 4.29 4.21 1jdfB1 GLU 215 HB2 -0.03 0.01 0.07 -0.04 2.09 2.09 1jdfB1 GLU 215 HB3 -0.03 0.06 0.12 -0.04 1.99 2.10 1jdfB1 GLU 215 HG2 -0.05 -0.01 -0.26 -0.04 2.34 1.98 1jdfB1 GLU 215 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1jdfB1 GLU 216 H 0.08 0.50 -0.06 -0.55 8.60 8.56 1jdfB1 GLU 216 HA 0.30 0.02 0.33 -0.75 4.29 4.18 1jdfB1 GLU 216 HB2 0.33 0.12 -0.00 -0.04 2.09 2.49 1jdfB1 GLU 216 HB3 0.41 0.01 0.01 -0.04 1.99 2.38 1jdfB1 GLU 216 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1jdfB1 GLU 216 HG3 0.13 0.26 -0.24 -0.04 2.34 2.45 1jdfB1 ALA 217 H 0.08 0.31 -0.68 -0.55 8.40 7.57 1jdfB1 ALA 217 HA 0.16 0.03 0.34 -0.75 4.34 4.13 1jdfB1 ALA 217 HB3 0.10 0.09 0.03 -0.04 1.41 1.60 1jdfB1 GLU 218 H 0.10 0.45 -0.22 -0.55 8.60 8.38 1jdfB1 GLU 218 HA 0.13 0.09 0.48 -0.75 4.29 4.23 1jdfB1 GLU 218 HB2 0.08 0.14 0.16 -0.04 2.09 2.43 1jdfB1 GLU 218 HB3 0.07 -0.06 0.05 -0.04 1.99 2.02 1jdfB1 GLU 218 HG2 0.03 0.11 0.12 -0.04 2.34 2.57 1jdfB1 GLU 218 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 1jdfB1 SER 219 H 0.15 0.30 -0.31 -0.55 8.46 8.06 1jdfB1 SER 219 HA 0.09 -0.04 0.43 -0.75 4.49 4.21 1jdfB1 SER 219 HB2 0.19 0.26 0.06 -0.04 3.95 4.42 1jdfB1 SER 219 HB3 0.03 -0.00 -0.07 -0.04 3.93 3.85 1jdfB1 ILE 220 H 0.10 0.29 -0.35 -0.55 8.25 7.75 1jdfB1 ILE 220 HA 0.02 0.04 0.35 -0.75 4.18 3.83 1jdfB1 ILE 220 HB 0.09 0.17 0.07 -0.04 1.89 2.19 1jdfB1 ILE 220 HG12 0.10 0.07 -0.03 -0.04 1.49 1.59 1jdfB1 ILE 220 HG13 0.10 -0.03 -0.11 -0.04 1.21 1.13 1jdfB1 ILE 220 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 1jdfB1 ILE 220 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1jdfB1 VAL 221 H 0.07 0.37 -0.19 -0.55 8.24 7.94 1jdfB1 VAL 221 HA -0.00 0.10 0.38 -0.75 4.13 3.85 1jdfB1 VAL 221 HB 0.07 0.05 0.17 -0.04 2.12 2.37 1jdfB1 VAL 221 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 1jdfB1 VAL 221 HG23 0.05 0.07 0.01 -0.04 0.95 1.05 1jdfB1 ALA 222 H 0.04 0.56 -0.12 -0.55 8.40 8.34 1jdfB1 ALA 222 HA 0.02 0.03 0.35 -0.75 4.34 3.98 1jdfB1 ALA 222 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 1jdfB1 LEU 223 H 0.02 0.50 -0.30 -0.55 8.37 8.04 1jdfB1 LEU 223 HA 0.06 -0.03 0.37 -0.75 4.35 4.00 1jdfB1 LEU 223 HB2 -0.03 0.13 0.09 -0.04 1.64 1.80 1jdfB1 LEU 223 HB3 -0.01 0.11 0.04 -0.04 1.64 1.75 1jdfB1 LEU 223 HG -0.16 0.05 -0.14 -0.04 1.64 1.35 1jdfB1 LEU 223 HD13 -0.21 -0.03 -0.07 -0.04 0.93 0.58 1jdfB1 LEU 223 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.52 1jdfB1 ALA 224 H 0.03 0.63 -0.13 -0.55 8.40 8.37 1jdfB1 ALA 224 HA 0.08 0.12 0.26 -0.75 4.34 4.05 1jdfB1 ALA 224 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1jdfB1 GLN 225 H 0.01 0.39 -0.39 -0.55 8.47 7.94 1jdfB1 GLN 225 HA -0.01 0.04 0.40 -0.75 4.36 4.03 1jdfB1 GLN 225 HB2 -0.00 0.13 0.15 -0.04 2.15 2.38 1jdfB1 GLN 225 HB3 -0.03 -0.05 -0.05 -0.04 2.02 1.85 1jdfB1 GLN 225 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 1jdfB1 GLN 225 HG3 -0.01 0.02 0.00 -0.04 2.39 2.36 1jdfB1 GLN 225 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.78 1jdfB1 GLN 225 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.63 1jdfB1 ARG 226 H -0.02 0.42 -0.14 -0.55 8.46 8.17 1jdfB1 ARG 226 HA -0.20 -0.02 0.46 -0.75 4.34 3.83 1jdfB1 ARG 226 HB2 -0.12 -0.06 0.11 -0.04 1.90 1.78 1jdfB1 ARG 226 HB3 -0.06 0.09 0.15 -0.04 1.80 1.94 1jdfB1 ARG 226 HG2 -0.34 -0.09 -0.02 -0.04 1.67 1.18 1jdfB1 ARG 226 HG3 -1.44 0.04 -0.19 -0.04 1.67 0.04 1jdfB1 ARG 226 HD2 -0.33 0.07 0.12 -0.04 3.22 3.04 1jdfB1 ARG 226 HD3 -0.19 -0.06 0.02 -0.04 3.22 2.95 1jdfB1 PHE 227 H 0.15 0.62 -0.20 -0.55 8.34 8.35 1jdfB1 PHE 227 HA -0.04 0.15 0.87 -0.75 4.62 4.84 1jdfB1 PHE 227 HB2 0.03 0.03 0.15 -0.04 3.15 3.31 1jdfB1 PHE 227 HB3 0.06 -0.03 0.11 -0.04 3.06 3.15 1jdfB1 PHE 227 HD2 -0.16 0.12 -0.02 -0.04 7.28 7.18 1jdfB1 PHE 227 HE2 -0.42 -0.04 -0.08 -0.04 7.38 6.81 1jdfB1 PHE 227 HZ -0.08 -0.09 -0.26 -0.04 7.32 6.85 1jdfB1 PRO 228 HA 0.04 0.22 0.47 -0.51 4.44 4.66 1jdfB1 PRO 228 HB2 0.01 -0.06 0.05 -0.04 2.28 2.24 1jdfB1 PRO 228 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1jdfB1 PRO 228 HG2 0.00 -0.06 -0.01 -0.04 2.03 1.92 1jdfB1 PRO 228 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.99 1jdfB1 PRO 228 HD2 -0.05 0.10 0.04 -0.04 3.68 3.72 1jdfB1 PRO 228 HD3 -0.05 0.41 -0.30 -0.04 3.65 3.67 1jdfB1 GLN 229 H 0.09 0.01 -0.57 -0.55 8.47 7.46 1jdfB1 GLN 229 HA 0.04 0.27 0.98 -0.75 4.36 4.90 1jdfB1 GLN 229 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 1jdfB1 GLN 229 HB3 0.04 -0.03 0.14 -0.04 2.02 2.12 1jdfB1 GLN 229 HG2 0.02 0.07 -0.09 -0.04 2.40 2.36 1jdfB1 GLN 229 HG3 0.02 -0.06 -0.32 -0.04 2.39 1.99 1jdfB1 GLN 229 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1jdfB1 GLN 229 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 1jdfB1 ALA 230 H 0.12 0.52 -0.01 -0.55 8.40 8.48 1jdfB1 ALA 230 HA 0.04 0.10 0.70 -0.75 4.34 4.42 1jdfB1 ALA 230 HB3 0.14 -0.04 0.14 -0.04 1.41 1.61 1jdfB1 ARG 231 H -0.00 0.06 0.15 -0.55 8.46 8.12 1jdfB1 ARG 231 HA 0.03 0.18 0.68 -0.75 4.34 4.48 1jdfB1 ARG 231 HB2 0.02 -0.11 0.17 -0.04 1.90 1.94 1jdfB1 ARG 231 HB3 0.10 -0.04 0.00 -0.04 1.80 1.82 1jdfB1 ARG 231 HG2 0.07 0.07 0.02 -0.04 1.67 1.78 1jdfB1 ARG 231 HG3 0.04 0.08 -0.04 -0.04 1.67 1.71 1jdfB1 ARG 231 HD2 0.04 0.06 -0.02 -0.04 3.22 3.27 1jdfB1 ARG 231 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 1jdfB1 ILE 232 H -0.03 0.22 0.28 -0.55 8.25 8.17 1jdfB1 ILE 232 HA -0.09 0.44 1.10 -0.75 4.18 4.88 1jdfB1 ILE 232 HB -0.03 0.22 0.07 -0.04 1.89 2.11 1jdfB1 ILE 232 HG12 0.08 -0.10 -0.24 -0.04 1.49 1.20 1jdfB1 ILE 232 HG13 0.04 0.08 -0.76 -0.04 1.21 0.53 1jdfB1 ILE 232 HG23 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1jdfB1 ILE 232 HD13 0.05 0.02 -0.17 -0.04 0.88 0.74 1jdfB1 THR 233 H -0.21 0.33 0.34 -0.55 8.28 8.18 1jdfB1 THR 233 HA -0.29 0.30 0.90 -0.75 4.39 4.55 1jdfB1 THR 233 HB -1.52 0.03 -0.19 -0.04 4.32 2.59 1jdfB1 THR 233 HG23 -0.30 -0.02 -0.19 -0.04 1.22 0.68 1jdfB1 LEU 234 H -0.11 0.31 0.27 -0.55 8.37 8.29 1jdfB1 LEU 234 HA -0.06 0.28 0.91 -0.75 4.35 4.72 1jdfB1 LEU 234 HB2 0.07 0.05 -0.08 -0.04 1.64 1.65 1jdfB1 LEU 234 HB3 0.13 0.02 0.10 -0.04 1.64 1.84 1jdfB1 LEU 234 HG 0.13 -0.09 -0.23 -0.04 1.64 1.41 1jdfB1 LEU 234 HD13 0.11 0.04 -0.12 -0.04 0.93 0.91 1jdfB1 LEU 234 HD23 0.42 -0.01 -0.17 -0.04 0.89 1.09 1jdfB1 ASP 235 H -0.10 0.51 0.25 -0.55 8.40 8.52 1jdfB1 ASP 235 HA -0.20 0.49 1.07 -0.75 4.63 5.24 1jdfB1 ASP 235 HB2 -0.11 0.02 -0.11 -0.04 2.71 2.47 1jdfB1 ASP 235 HB3 -0.09 -0.01 0.17 -0.04 2.70 2.73 1jdfB1 PRO 236 HA -0.21 0.04 0.28 -0.51 4.44 4.04 1jdfB1 PRO 236 HB2 -1.12 -0.04 0.12 -0.04 2.28 1.19 1jdfB1 PRO 236 HB3 -1.07 -0.06 0.06 -0.04 2.02 0.90 1jdfB1 PRO 236 HG2 -0.88 0.10 0.03 -0.04 2.03 1.23 1jdfB1 PRO 236 HG3 -2.52 0.09 0.08 -0.04 2.03 -0.36 1jdfB1 PRO 236 HD2 -0.47 0.49 0.12 -0.04 3.68 3.78 1jdfB1 PRO 236 HD3 -0.66 0.14 -0.15 -0.04 3.65 2.93 1jdfB1 ASN 237 H -0.19 0.11 -0.34 -0.55 8.53 7.56 1jdfB1 ASN 237 HA -0.07 -0.02 0.26 -0.75 4.76 4.17 1jdfB1 ASN 237 HB2 0.01 0.07 -0.25 -0.04 2.88 2.67 1jdfB1 ASN 237 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 1jdfB1 ASN 237 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 1jdfB1 ASN 237 HD22 0.04 0.04 0.00 -0.04 7.74 7.79 1jdfB1 GLY 238 H -0.25 0.80 -0.05 -0.55 8.43 8.39 1jdfB1 GLY 238 HA2 -0.15 -0.07 -0.22 -0.51 4.01 3.06 1jdfB1 GLY 238 HA3 -0.08 -0.01 0.15 -0.51 4.01 3.56 1jdfB1 ALA 239 H -0.24 0.22 -0.56 -0.55 8.40 7.27 1jdfB1 ALA 239 HA -0.03 0.35 0.48 -0.75 4.34 4.39 1jdfB1 ALA 239 HB3 -0.04 -0.05 -0.06 -0.04 1.41 1.21 1jdfB1 TRP 240 H -0.22 0.08 -0.13 -0.55 7.97 7.15 1jdfB1 TRP 240 HA 0.00 0.01 0.45 -0.75 4.62 4.33 1jdfB1 TRP 240 HB2 -0.01 0.34 0.07 -0.04 3.23 3.59 1jdfB1 TRP 240 HB3 0.02 -0.14 0.02 -0.04 3.23 3.08 1jdfB1 TRP 240 HD1 0.01 0.05 -0.09 -0.04 7.22 7.15 1jdfB1 TRP 240 HE1 0.03 -0.07 0.06 -0.04 10.20 10.18 1jdfB1 TRP 240 HE3 -0.01 0.05 0.05 -0.04 7.59 7.63 1jdfB1 TRP 240 HZ2 0.05 -0.08 0.00 -0.04 7.44 7.37 1jdfB1 TRP 240 HZ3 0.03 0.07 -0.00 -0.04 7.13 7.19 1jdfB1 TRP 240 HH2 0.04 0.04 -0.06 -0.04 7.19 7.16 1jdfB1 SER 241 H 0.18 -0.00 0.19 -0.55 8.46 8.28 1jdfB1 SER 241 HA 0.10 0.24 0.57 -0.75 4.49 4.64 1jdfB1 SER 241 HB2 0.06 0.01 0.18 -0.04 3.95 4.16 1jdfB1 SER 241 HB3 0.07 0.16 0.17 -0.04 3.93 4.29 1jdfB1 LEU 242 H 0.09 0.21 0.13 -0.55 8.37 8.25 1jdfB1 LEU 242 HA 0.16 0.12 0.31 -0.75 4.35 4.19 1jdfB1 LEU 242 HB2 0.07 0.08 0.08 -0.04 1.64 1.82 1jdfB1 LEU 242 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 1jdfB1 LEU 242 HG 0.07 -0.00 -0.30 -0.04 1.64 1.37 1jdfB1 LEU 242 HD13 0.17 0.02 -0.06 -0.04 0.93 1.02 1jdfB1 LEU 242 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1jdfB1 ASN 243 H 0.06 0.07 -0.14 -0.55 8.53 7.98 1jdfB1 ASN 243 HA 0.05 0.17 0.40 -0.75 4.76 4.62 1jdfB1 ASN 243 HB2 0.03 -0.07 0.09 -0.04 2.88 2.89 1jdfB1 ASN 243 HB3 0.01 0.07 -0.04 -0.04 2.79 2.79 1jdfB1 ASN 243 HD21 0.02 0.06 0.00 -0.04 7.03 7.06 1jdfB1 ASN 243 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1jdfB1 GLU 244 H 0.04 0.06 -0.15 -0.55 8.60 8.00 1jdfB1 GLU 244 HA -0.06 0.11 0.48 -0.75 4.29 4.07 1jdfB1 GLU 244 HB2 -0.21 -0.02 0.10 -0.04 2.09 1.92 1jdfB1 GLU 244 HB3 -0.06 0.03 0.11 -0.04 1.99 2.03 1jdfB1 GLU 244 HG2 0.07 -0.03 0.16 -0.04 2.34 2.50 1jdfB1 GLU 244 HG3 -0.02 0.09 -0.02 -0.04 2.34 2.35 1jdfB1 ALA 245 H 0.16 0.50 -0.42 -0.55 8.40 8.10 1jdfB1 ALA 245 HA 0.29 -0.01 0.42 -0.75 4.34 4.28 1jdfB1 ALA 245 HB3 0.37 0.05 -0.10 -0.04 1.41 1.69 1jdfB1 ILE 246 H 0.20 0.57 -0.10 -0.55 8.25 8.37 1jdfB1 ILE 246 HA 0.04 0.07 0.38 -0.75 4.18 3.92 1jdfB1 ILE 246 HB 0.05 0.06 0.15 -0.04 1.89 2.11 1jdfB1 ILE 246 HG12 -0.06 0.04 0.02 -0.04 1.49 1.44 1jdfB1 ILE 246 HG13 0.19 0.13 0.07 -0.04 1.21 1.56 1jdfB1 ILE 246 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 1jdfB1 ILE 246 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.73 1jdfB1 LYS 247 H 0.02 0.37 -0.28 -0.55 8.42 7.98 1jdfB1 LYS 247 HA -0.00 0.07 0.37 -0.75 4.32 4.01 1jdfB1 LYS 247 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 1jdfB1 LYS 247 HB3 -0.08 0.04 0.15 -0.04 1.79 1.86 1jdfB1 LYS 247 HG2 -0.10 -0.01 -0.20 -0.04 1.46 1.11 1jdfB1 LYS 247 HG3 -0.05 0.02 0.02 -0.04 1.46 1.42 1jdfB1 LYS 247 HD2 -0.09 -0.00 -0.02 -0.04 1.69 1.53 1jdfB1 LYS 247 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.57 1jdfB1 LYS 247 HE2 -0.12 0.01 0.05 -0.04 2.99 2.88 1jdfB1 LYS 247 HE3 -0.16 -0.04 -0.02 -0.04 2.99 2.74 1jdfB1 ILE 248 H -0.07 0.48 -0.18 -0.55 8.25 7.93 1jdfB1 ILE 248 HA -0.03 0.01 0.43 -0.75 4.18 3.83 1jdfB1 ILE 248 HB -0.28 0.09 0.16 -0.04 1.89 1.82 1jdfB1 ILE 248 HG12 -0.39 -0.06 -0.09 -0.04 1.49 0.91 1jdfB1 ILE 248 HG13 -0.42 0.24 0.10 -0.04 1.21 1.09 1jdfB1 ILE 248 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 1jdfB1 ILE 248 HD13 -1.59 -0.05 -0.11 -0.04 0.88 -0.91 1jdfB1 GLY 249 H 0.22 0.79 -0.03 -0.55 8.43 8.87 1jdfB1 GLY 249 HA2 0.23 -0.03 0.28 -0.51 4.01 3.98 1jdfB1 GLY 249 HA3 0.24 0.08 0.25 -0.51 4.01 4.07 1jdfB1 LYS 250 H 0.05 0.55 -0.26 -0.55 8.42 8.21 1jdfB1 LYS 250 HA -0.00 0.12 0.48 -0.75 4.32 4.17 1jdfB1 LYS 250 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1jdfB1 LYS 250 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1jdfB1 LYS 250 HG2 -0.04 0.06 0.09 -0.04 1.46 1.53 1jdfB1 LYS 250 HG3 -0.04 0.13 0.07 -0.04 1.46 1.58 1jdfB1 LYS 250 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 1jdfB1 LYS 250 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1jdfB1 LYS 250 HE2 -0.04 0.17 0.08 -0.04 2.99 3.15 1jdfB1 LYS 250 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1jdfB1 TYR 251 H 0.15 0.40 -0.20 -0.55 8.29 8.09 1jdfB1 TYR 251 HA -0.01 0.01 0.44 -0.75 4.56 4.25 1jdfB1 TYR 251 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 1jdfB1 TYR 251 HB3 -0.03 0.09 0.23 -0.04 2.98 3.23 1jdfB1 TYR 251 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.07 1jdfB1 TYR 251 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1jdfB1 LEU 252 H 0.10 0.62 -0.15 -0.55 8.37 8.39 1jdfB1 LEU 252 HA -0.17 0.08 0.62 -0.75 4.35 4.12 1jdfB1 LEU 252 HB2 0.11 0.10 0.00 -0.04 1.64 1.81 1jdfB1 LEU 252 HB3 0.04 -0.10 0.09 -0.04 1.64 1.64 1jdfB1 LEU 252 HG 0.25 0.04 -0.03 -0.04 1.64 1.85 1jdfB1 LEU 252 HD13 0.16 -0.04 -0.07 -0.04 0.93 0.94 1jdfB1 LEU 252 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1jdfB1 LYS 253 H -0.02 0.36 -0.67 -0.55 8.42 7.53 1jdfB1 LYS 253 HA 0.01 0.06 0.34 -0.75 4.32 3.98 1jdfB1 LYS 253 HB2 -0.01 0.08 0.23 -0.04 1.87 2.14 1jdfB1 LYS 253 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.76 1jdfB1 LYS 253 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1jdfB1 LYS 253 HG3 -0.01 -0.04 -0.18 -0.04 1.46 1.19 1jdfB1 LYS 253 HD2 0.01 -0.03 0.09 -0.04 1.69 1.72 1jdfB1 LYS 253 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1jdfB1 LYS 253 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1jdfB1 LYS 253 HE3 0.00 0.05 -0.21 -0.04 2.99 2.80 1jdfB1 GLY 254 H -0.06 0.09 -0.29 -0.55 8.43 7.62 1jdfB1 GLY 254 HA2 -0.01 0.17 0.57 -0.51 4.01 4.23 1jdfB1 GLY 254 HA3 -0.04 -0.05 0.28 -0.51 4.01 3.69 1jdfB1 SER 255 H -0.03 0.44 -0.24 -0.55 8.46 8.08 1jdfB1 SER 255 HA -0.01 0.24 0.89 -0.75 4.49 4.87 1jdfB1 SER 255 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 1jdfB1 SER 255 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.84 1jdfB1 LEU 256 H 0.01 0.42 0.02 -0.55 8.37 8.27 1jdfB1 LEU 256 HA -0.04 0.14 0.85 -0.75 4.35 4.55 1jdfB1 LEU 256 HB2 0.04 0.10 0.02 -0.04 1.64 1.76 1jdfB1 LEU 256 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 1jdfB1 LEU 256 HG 0.04 -0.02 -0.09 -0.04 1.64 1.53 1jdfB1 LEU 256 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 1jdfB1 LEU 256 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 1jdfB1 ALA 257 H -0.08 0.62 0.46 -0.55 8.40 8.85 1jdfB1 ALA 257 HA 0.06 0.17 0.58 -0.75 4.34 4.40 1jdfB1 ALA 257 HB3 0.10 -0.04 0.11 -0.04 1.41 1.54 1jdfB1 TYR 258 H -0.22 0.30 0.15 -0.55 8.29 7.97 1jdfB1 TYR 258 HA 0.06 0.28 0.37 -0.75 4.56 4.51 1jdfB1 TYR 258 HB2 0.02 -0.08 -0.30 -0.04 3.06 2.66 1jdfB1 TYR 258 HB3 0.02 0.17 -0.20 -0.04 2.98 2.93 1jdfB1 TYR 258 HD2 -0.02 -0.01 -0.48 -0.04 7.15 6.60 1jdfB1 TYR 258 HE2 -0.08 -0.04 -0.23 -0.04 6.85 6.46 1jdfB1 ALA 259 H 0.24 0.71 0.19 -0.55 8.40 9.00 1jdfB1 ALA 259 HA -0.00 0.08 0.97 -0.75 4.34 4.64 1jdfB1 ALA 259 HB3 0.17 0.03 0.04 -0.04 1.41 1.60 1jdfB1 GLU 260 H -0.06 0.25 0.09 -0.55 8.60 8.33 1jdfB1 GLU 260 HA 0.06 0.12 0.75 -0.75 4.29 4.47 1jdfB1 GLU 260 HB2 0.11 0.04 -0.09 -0.04 2.09 2.11 1jdfB1 GLU 260 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 1jdfB1 GLU 260 HG2 -0.00 -0.06 -0.26 -0.04 2.34 1.97 1jdfB1 GLU 260 HG3 0.05 -0.04 -0.30 -0.04 2.34 2.01 1jdfB1 ASP 261 H -0.05 0.65 0.40 -0.55 8.40 8.85 1jdfB1 ASP 261 HA -0.12 0.11 0.44 -0.75 4.63 4.31 1jdfB1 ASP 261 HB2 -0.09 -0.03 -0.13 -0.04 2.71 2.42 1jdfB1 ASP 261 HB3 -0.11 -0.01 0.10 -0.04 2.70 2.64 1jdfB1 PRO 262 HA -0.59 0.02 0.43 -0.51 4.44 3.79 1jdfB1 PRO 262 HB2 -0.42 -0.00 -0.07 -0.04 2.28 1.75 1jdfB1 PRO 262 HB3 -0.31 0.05 -0.00 -0.04 2.02 1.71 1jdfB1 PRO 262 HG2 -0.89 0.00 -0.02 -0.04 2.03 1.08 1jdfB1 PRO 262 HG3 -1.56 0.14 -0.04 -0.04 2.03 0.52 1jdfB1 PRO 262 HD2 -0.26 0.08 0.13 -0.04 3.68 3.59 1jdfB1 PRO 262 HD3 -0.25 0.15 -0.52 -0.04 3.65 2.98 1jdfB1 CYS 263 H -0.22 0.22 -0.19 -0.55 8.50 7.77 1jdfB1 CYS 263 HA -0.04 0.28 0.33 -0.75 4.58 4.40 1jdfB1 CYS 263 HB2 0.05 -0.01 -0.09 -0.04 2.97 2.88 1jdfB1 CYS 263 HB3 0.10 0.12 -0.43 -0.04 2.97 2.72 1jdfB1 GLY 264 H 0.01 0.35 0.06 -0.55 8.43 8.31 1jdfB1 GLY 264 HA2 0.00 0.07 0.73 -0.51 4.01 4.30 1jdfB1 GLY 264 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1jdfB1 ALA 265 H 0.02 0.04 0.12 -0.55 8.40 8.03 1jdfB1 ALA 265 HA 0.07 0.15 0.13 -0.75 4.34 3.94 1jdfB1 ALA 265 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 1jdfB1 GLU 266 H 0.12 0.44 0.28 -0.55 8.60 8.89 1jdfB1 GLU 266 HA 0.04 0.02 0.42 -0.75 4.29 4.02 1jdfB1 GLU 266 HB2 0.06 -0.07 0.14 -0.04 2.09 2.19 1jdfB1 GLU 266 HB3 0.05 0.31 0.11 -0.04 1.99 2.42 1jdfB1 GLU 266 HG2 0.09 0.17 -0.12 -0.04 2.34 2.44 1jdfB1 GLU 266 HG3 0.13 -0.03 -0.13 -0.04 2.34 2.26 1jdfB1 GLN 267 H 0.05 0.19 0.17 -0.55 8.47 8.33 1jdfB1 GLN 267 HA 0.02 0.06 0.37 -0.75 4.36 4.06 1jdfB1 GLN 267 HB2 0.35 0.14 0.01 -0.04 2.15 2.61 1jdfB1 GLN 267 HB3 0.15 0.05 0.22 -0.04 2.02 2.39 1jdfB1 GLN 267 HG2 0.07 0.03 0.06 -0.04 2.40 2.52 1jdfB1 GLN 267 HG3 0.11 -0.09 -0.18 -0.04 2.39 2.18 1jdfB1 GLN 267 HE21 0.06 0.02 0.01 -0.04 6.97 7.02 1jdfB1 GLN 267 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 1jdfB1 GLY 268 H -0.03 0.03 -0.32 -0.55 8.43 7.57 1jdfB1 GLY 268 HA2 -0.13 -0.01 0.26 -0.51 4.01 3.62 1jdfB1 GLY 268 HA3 -0.28 0.18 0.59 -0.51 4.01 3.99 1jdfB1 PHE 269 H 0.08 0.49 -0.29 -0.55 8.34 8.06 1jdfB1 PHE 269 HA -0.00 0.14 0.83 -0.75 4.62 4.83 1jdfB1 PHE 269 HB2 0.01 0.10 0.11 -0.04 3.15 3.34 1jdfB1 PHE 269 HB3 0.01 -0.07 0.03 -0.04 3.06 2.98 1jdfB1 PHE 269 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 1jdfB1 PHE 269 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1jdfB1 PHE 269 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1jdfB1 SER 270 H 0.13 0.15 0.17 -0.55 8.46 8.37 1jdfB1 SER 270 HA 0.04 0.16 0.55 -0.75 4.49 4.49 1jdfB1 SER 270 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 1jdfB1 SER 270 HB3 0.01 0.16 0.14 -0.04 3.93 4.21 1jdfB1 GLY 271 H 0.03 0.22 0.19 -0.55 8.43 8.33 1jdfB1 GLY 271 HA2 0.04 0.08 0.19 -0.51 4.01 3.80 1jdfB1 GLY 271 HA3 0.02 0.09 0.35 -0.51 4.01 3.97 1jdfB1 ARG 272 H 0.05 0.05 -0.23 -0.55 8.46 7.77 1jdfB1 ARG 272 HA 0.06 0.13 0.41 -0.75 4.34 4.18 1jdfB1 ARG 272 HB2 0.07 -0.05 -0.01 -0.04 1.90 1.87 1jdfB1 ARG 272 HB3 0.09 0.12 -0.11 -0.04 1.80 1.85 1jdfB1 ARG 272 HG2 0.08 0.02 -0.07 -0.04 1.67 1.66 1jdfB1 ARG 272 HG3 0.06 -0.12 0.01 -0.04 1.67 1.57 1jdfB1 ARG 272 HD2 0.16 -0.04 -0.17 -0.04 3.22 3.13 1jdfB1 ARG 272 HD3 0.12 0.22 0.12 -0.04 3.22 3.64 1jdfB1 GLU 273 H 0.08 0.00 -0.28 -0.55 8.60 7.85 1jdfB1 GLU 273 HA 0.05 0.18 0.44 -0.75 4.29 4.21 1jdfB1 GLU 273 HB2 0.18 -0.01 0.10 -0.04 2.09 2.32 1jdfB1 GLU 273 HB3 0.10 0.09 0.02 -0.04 1.99 2.16 1jdfB1 GLU 273 HG2 0.09 0.13 0.01 -0.04 2.34 2.53 1jdfB1 GLU 273 HG3 0.08 -0.15 0.04 -0.04 2.34 2.27 1jdfB1 VAL 274 H 0.07 0.44 -0.24 -0.55 8.24 7.95 1jdfB1 VAL 274 HA -0.03 0.06 0.36 -0.75 4.13 3.77 1jdfB1 VAL 274 HB 0.05 -0.02 -0.13 -0.04 2.12 1.98 1jdfB1 VAL 274 HG13 0.06 0.02 -0.21 -0.04 0.97 0.79 1jdfB1 VAL 274 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 1jdfB1 MET 275 H 0.05 0.53 -0.19 -0.55 8.47 8.32 1jdfB1 MET 275 HA 0.12 -0.02 0.42 -0.75 4.52 4.29 1jdfB1 MET 275 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 1jdfB1 MET 275 HB3 0.06 0.15 0.04 -0.04 2.03 2.24 1jdfB1 MET 275 HG2 -0.09 -0.08 0.05 -0.04 2.63 2.47 1jdfB1 MET 275 HG3 -0.02 0.07 -0.02 -0.04 2.56 2.55 1jdfB1 MET 275 HE3 -0.01 0.07 0.06 -0.04 2.10 2.18 1jdfB1 ALA 276 H 0.06 0.30 -0.44 -0.55 8.40 7.78 1jdfB1 ALA 276 HA 0.08 0.16 0.43 -0.75 4.34 4.26 1jdfB1 ALA 276 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 1jdfB1 GLU 277 H 0.03 0.30 -0.29 -0.55 8.60 8.11 1jdfB1 GLU 277 HA -0.00 0.05 0.42 -0.75 4.29 4.01 1jdfB1 GLU 277 HB2 -0.01 0.15 0.20 -0.04 2.09 2.40 1jdfB1 GLU 277 HB3 -0.02 -0.08 -0.01 -0.04 1.99 1.84 1jdfB1 GLU 277 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.24 1jdfB1 GLU 277 HG3 -0.08 0.18 0.08 -0.04 2.34 2.48 1jdfB1 PHE 278 H 0.21 0.47 -0.10 -0.55 8.34 8.37 1jdfB1 PHE 278 HA 0.03 -0.02 0.36 -0.75 4.62 4.23 1jdfB1 PHE 278 HB2 0.05 -0.09 0.01 -0.04 3.15 3.09 1jdfB1 PHE 278 HB3 0.04 0.07 0.13 -0.04 3.06 3.26 1jdfB1 PHE 278 HD2 0.08 0.05 -0.24 -0.04 7.28 7.12 1jdfB1 PHE 278 HE2 0.12 0.13 -0.22 -0.04 7.38 7.38 1jdfB1 PHE 278 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 1jdfB1 ARG 279 H 0.23 0.62 -0.23 -0.55 8.46 8.52 1jdfB1 ARG 279 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1jdfB1 ARG 279 HB2 0.19 -0.00 0.14 -0.04 1.90 2.19 1jdfB1 ARG 279 HB3 0.09 0.16 0.21 -0.04 1.80 2.22 1jdfB1 ARG 279 HG2 0.05 -0.01 -0.20 -0.04 1.67 1.47 1jdfB1 ARG 279 HG3 0.09 0.14 0.00 -0.04 1.67 1.86 1jdfB1 ARG 279 HD2 0.10 -0.15 -0.09 -0.04 3.22 3.04 1jdfB1 ARG 279 HD3 0.07 0.22 -0.03 -0.04 3.22 3.45 1jdfB1 ARG 280 H 0.01 0.51 -0.11 -0.55 8.46 8.31 1jdfB1 ARG 280 HA -0.02 0.08 0.46 -0.75 4.34 4.10 1jdfB1 ARG 280 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 1jdfB1 ARG 280 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1jdfB1 ARG 280 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.45 1jdfB1 ARG 280 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1jdfB1 ARG 280 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1jdfB1 ARG 280 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1jdfB1 ALA 281 H -0.09 0.43 -0.23 -0.55 8.40 7.95 1jdfB1 ALA 281 HA -0.07 0.06 0.52 -0.75 4.34 4.10 1jdfB1 ALA 281 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 1jdfB1 THR 282 H -0.29 0.37 -0.14 -0.55 8.28 7.66 1jdfB1 THR 282 HA -0.15 0.18 0.89 -0.75 4.39 4.56 1jdfB1 THR 282 HB -0.22 0.01 -0.08 -0.04 4.32 3.99 1jdfB1 THR 282 HG23 -0.54 -0.01 -0.03 -0.04 1.22 0.61 1jdfB1 GLY 283 H -0.12 0.52 0.03 -0.55 8.43 8.32 1jdfB1 GLY 283 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1jdfB1 GLY 283 HA3 -0.03 0.08 0.55 -0.51 4.01 4.10 1jdfB1 LEU 284 H -0.09 -0.05 -0.24 -0.55 8.37 7.44 1jdfB1 LEU 284 HA 0.06 0.27 0.68 -0.75 4.35 4.60 1jdfB1 LEU 284 HB2 0.08 -0.14 -0.02 -0.04 1.64 1.52 1jdfB1 LEU 284 HB3 0.19 0.03 -0.10 -0.04 1.64 1.72 1jdfB1 LEU 284 HG 0.01 0.08 -0.21 -0.04 1.64 1.48 1jdfB1 LEU 284 HD13 0.14 0.00 -0.10 -0.04 0.93 0.93 1jdfB1 LEU 284 HD23 0.07 0.01 -0.10 -0.04 0.89 0.84 1jdfB1 PRO 285 HA 0.09 0.06 0.49 -0.51 4.44 4.57 1jdfB1 PRO 285 HB2 0.14 -0.06 0.06 -0.04 2.28 2.38 1jdfB1 PRO 285 HB3 0.06 -0.00 0.11 -0.04 2.02 2.14 1jdfB1 PRO 285 HG2 0.09 0.15 0.15 -0.04 2.03 2.38 1jdfB1 PRO 285 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1jdfB1 PRO 285 HD2 0.13 0.17 0.18 -0.04 3.68 4.12 1jdfB1 PRO 285 HD3 0.07 0.26 0.28 -0.04 3.65 4.22 1jdfB1 THR 286 H 0.10 0.08 0.26 -0.55 8.28 8.16 1jdfB1 THR 286 HA 0.17 0.26 1.15 -0.75 4.39 5.22 1jdfB1 THR 286 HB 0.07 -0.06 0.17 -0.04 4.32 4.46 1jdfB1 THR 286 HG23 0.26 0.06 -0.04 -0.04 1.22 1.46 1jdfB1 ALA 287 H 0.09 0.57 0.33 -0.55 8.40 8.86 1jdfB1 ALA 287 HA -0.04 0.30 0.92 -0.75 4.34 4.77 1jdfB1 ALA 287 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.23 1jdfB1 THR 288 H -0.02 0.51 0.31 -0.55 8.28 8.53 1jdfB1 THR 288 HA 0.01 0.08 0.60 -0.75 4.39 4.33 1jdfB1 THR 288 HB 0.01 0.24 -0.17 -0.04 4.32 4.36 1jdfB1 THR 288 HG23 0.05 0.05 -0.18 -0.04 1.22 1.09 1jdfB1 ASN 289 H 0.02 0.17 0.12 -0.55 8.53 8.30 1jdfB1 ASN 289 HA 0.15 0.26 0.54 -0.75 4.76 4.96 1jdfB1 ASN 289 HB2 -0.06 0.01 0.21 -0.04 2.88 3.01 1jdfB1 ASN 289 HB3 0.14 0.04 0.05 -0.04 2.79 2.97 1jdfB1 ASN 289 HD21 0.10 0.10 -0.02 -0.04 7.03 7.17 1jdfB1 ASN 289 HD22 -0.20 -0.00 0.05 -0.04 7.74 7.54 1jdfB1 MET 290 H 0.00 -0.14 0.07 -0.55 8.47 7.86 1jdfB1 MET 290 HA -0.11 0.31 0.85 -0.75 4.52 4.82 1jdfB1 MET 290 HB2 -0.03 -0.08 0.02 -0.04 2.15 2.02 1jdfB1 MET 290 HB3 -0.04 0.10 -0.05 -0.04 2.03 2.00 1jdfB1 MET 290 HG2 -0.05 0.20 -0.13 -0.04 2.63 2.61 1jdfB1 MET 290 HG3 -0.02 -0.20 -0.35 -0.04 2.56 1.95 1jdfB1 MET 290 HE3 -0.00 0.10 -0.09 -0.04 2.10 2.06 1jdfB1 ILE 291 H 0.01 -0.02 0.04 -0.55 8.25 7.73 1jdfB1 ILE 291 HA -0.00 0.29 0.97 -0.75 4.18 4.69 1jdfB1 ILE 291 HB 0.04 -0.07 -0.00 -0.04 1.89 1.82 1jdfB1 ILE 291 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 1jdfB1 ILE 291 HG13 0.05 0.06 -0.41 -0.04 1.21 0.87 1jdfB1 ILE 291 HG23 0.00 0.02 -0.11 -0.04 0.93 0.81 1jdfB1 ILE 291 HD13 0.04 0.05 -0.22 -0.04 0.88 0.70 1jdfB1 ALA 292 H 0.06 0.05 -0.37 -0.55 8.40 7.59 1jdfB1 ALA 292 HA 0.11 0.10 0.47 -0.75 4.34 4.26 1jdfB1 ALA 292 HB3 0.13 0.04 -0.10 -0.04 1.41 1.44 1jdfB1 THR 293 H -0.04 0.13 -0.22 -0.55 8.28 7.60 1jdfB1 THR 293 HA 0.17 0.28 0.77 -0.75 4.39 4.87 1jdfB1 THR 293 HB -0.52 0.04 0.01 -0.04 4.32 3.81 1jdfB1 THR 293 HG23 -0.14 -0.00 -0.55 -0.04 1.22 0.48 1jdfB1 ASP 294 H -0.19 0.13 -0.00 -0.55 8.40 7.79 1jdfB1 ASP 294 HA -1.46 0.26 0.39 -0.75 4.63 3.07 1jdfB1 ASP 294 HB2 -0.24 -0.02 0.16 -0.04 2.71 2.58 1jdfB1 ASP 294 HB3 -0.41 0.22 -0.03 -0.04 2.70 2.44 1jdfB1 TRP 295 H 0.01 0.25 0.11 -0.55 7.97 7.79 1jdfB1 TRP 295 HA 0.31 0.14 0.40 -0.75 4.62 4.71 1jdfB1 TRP 295 HB2 0.09 0.00 0.10 -0.04 3.23 3.38 1jdfB1 TRP 295 HB3 0.12 0.08 0.01 -0.04 3.23 3.41 1jdfB1 TRP 295 HD1 0.15 -0.01 0.03 -0.04 7.22 7.35 1jdfB1 TRP 295 HE1 0.32 0.03 -0.01 -0.04 10.20 10.50 1jdfB1 TRP 295 HE3 0.19 -0.07 -0.03 -0.04 7.59 7.64 1jdfB1 TRP 295 HZ2 0.10 0.07 -0.05 -0.04 7.44 7.52 1jdfB1 TRP 295 HZ3 0.04 0.06 -0.08 -0.04 7.13 7.10 1jdfB1 TRP 295 HH2 -0.07 0.09 -0.33 -0.04 7.19 6.84 1jdfB1 ARG 296 H 0.16 0.10 -0.12 -0.55 8.46 8.05 1jdfB1 ARG 296 HA 0.09 0.15 0.41 -0.75 4.34 4.24 1jdfB1 ARG 296 HB2 0.09 0.05 0.09 -0.04 1.90 2.08 1jdfB1 ARG 296 HB3 0.07 -0.07 0.04 -0.04 1.80 1.81 1jdfB1 ARG 296 HG2 0.15 -0.01 -0.16 -0.04 1.67 1.61 1jdfB1 ARG 296 HG3 0.08 0.05 0.04 -0.04 1.67 1.79 1jdfB1 ARG 296 HD2 0.06 0.03 -0.01 -0.04 3.22 3.27 1jdfB1 ARG 296 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 1jdfB1 GLN 297 H 0.07 0.03 -0.28 -0.55 8.47 7.74 1jdfB1 GLN 297 HA 0.16 0.09 0.44 -0.75 4.36 4.30 1jdfB1 GLN 297 HB2 0.03 -0.16 0.06 -0.04 2.15 2.04 1jdfB1 GLN 297 HB3 0.07 0.33 0.07 -0.04 2.02 2.45 1jdfB1 GLN 297 HG2 0.06 0.06 0.01 -0.04 2.40 2.49 1jdfB1 GLN 297 HG3 0.02 -0.05 -0.03 -0.04 2.39 2.29 1jdfB1 GLN 297 HE21 -0.07 0.09 -0.02 -0.04 6.97 6.93 1jdfB1 GLN 297 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1jdfB1 MET 298 H 0.19 0.27 -0.29 -0.55 8.47 8.10 1jdfB1 MET 298 HA 0.17 0.03 0.42 -0.75 4.52 4.39 1jdfB1 MET 298 HB2 0.25 0.00 -0.03 -0.04 2.15 2.33 1jdfB1 MET 298 HB3 0.44 0.10 0.10 -0.04 2.03 2.63 1jdfB1 MET 298 HG2 0.25 0.03 -0.09 -0.04 2.63 2.78 1jdfB1 MET 298 HG3 0.30 0.03 -0.17 -0.04 2.56 2.68 1jdfB1 MET 298 HE3 -0.10 0.01 -0.12 -0.04 2.10 1.84 1jdfB1 GLY 299 H 0.15 0.53 -0.13 -0.55 8.43 8.44 1jdfB1 GLY 299 HA2 0.11 0.08 0.39 -0.51 4.01 4.08 1jdfB1 GLY 299 HA3 -0.03 0.07 0.32 -0.51 4.01 3.87 1jdfB1 HIS 300 H -0.07 0.31 -0.16 -0.55 8.41 7.95 1jdfB1 HIS 300 HA 0.07 0.09 0.46 -0.75 4.63 4.50 1jdfB1 HIS 300 HB2 0.07 0.05 0.10 -0.04 3.26 3.45 1jdfB1 HIS 300 HB3 0.06 -0.05 0.03 -0.04 3.20 3.20 1jdfB1 HIS 300 HD2 0.06 -0.04 -0.02 -0.04 6.97 6.92 1jdfB1 HIS 300 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 1jdfB1 THR 301 H 0.15 0.40 -0.30 -0.55 8.28 7.99 1jdfB1 THR 301 HA 0.11 -0.06 0.39 -0.75 4.39 4.08 1jdfB1 THR 301 HB 0.13 0.18 0.18 -0.04 4.32 4.77 1jdfB1 THR 301 HG23 0.09 -0.02 -0.14 -0.04 1.22 1.12 1jdfB1 LEU 302 H 0.12 0.60 -0.15 -0.55 8.37 8.39 1jdfB1 LEU 302 HA 0.09 0.06 0.41 -0.75 4.35 4.16 1jdfB1 LEU 302 HB2 0.10 0.10 0.14 -0.04 1.64 1.95 1jdfB1 LEU 302 HB3 0.06 0.02 0.02 -0.04 1.64 1.69 1jdfB1 LEU 302 HG 0.20 0.11 0.03 -0.04 1.64 1.94 1jdfB1 LEU 302 HD13 0.31 -0.02 -0.05 -0.04 0.93 1.13 1jdfB1 LEU 302 HD23 0.22 -0.00 -0.03 -0.04 0.89 1.04 1jdfB1 SER 303 H 0.09 0.30 -0.21 -0.55 8.46 8.09 1jdfB1 SER 303 HA 0.04 0.08 0.46 -0.75 4.49 4.31 1jdfB1 SER 303 HB2 0.13 0.01 0.15 -0.04 3.95 4.20 1jdfB1 SER 303 HB3 0.08 -0.03 -0.01 -0.04 3.93 3.93 1jdfB1 LEU 304 H 0.09 0.41 -0.18 -0.55 8.37 8.14 1jdfB1 LEU 304 HA 0.05 0.12 0.60 -0.75 4.35 4.37 1jdfB1 LEU 304 HB2 0.08 -0.03 0.01 -0.04 1.64 1.66 1jdfB1 LEU 304 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1jdfB1 LEU 304 HG 0.09 0.02 -0.05 -0.04 1.64 1.67 1jdfB1 LEU 304 HD13 0.08 -0.05 -0.23 -0.04 0.93 0.68 1jdfB1 LEU 304 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 1jdfB1 GLN 305 H 0.06 0.23 -0.36 -0.55 8.47 7.86 1jdfB1 GLN 305 HA 0.06 0.01 0.29 -0.75 4.36 3.97 1jdfB1 GLN 305 HB2 0.04 0.13 -0.09 -0.04 2.15 2.18 1jdfB1 GLN 305 HB3 0.04 -0.04 0.14 -0.04 2.02 2.12 1jdfB1 GLN 305 HG2 0.03 0.01 0.03 -0.04 2.40 2.44 1jdfB1 GLN 305 HG3 0.03 0.10 -0.22 -0.04 2.39 2.25 1jdfB1 GLN 305 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1jdfB1 GLN 305 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 1jdfB1 SER 306 H 0.07 0.26 -0.02 -0.55 8.46 8.22 1jdfB1 SER 306 HA 0.07 0.22 0.46 -0.75 4.49 4.49 1jdfB1 SER 306 HB2 0.07 -0.12 -0.08 -0.04 3.95 3.78 1jdfB1 SER 306 HB3 0.07 -0.08 0.04 -0.04 3.93 3.92 1jdfB1 VAL 307 H 0.07 0.18 -0.19 -0.55 8.24 7.75 1jdfB1 VAL 307 HA 0.06 0.15 0.83 -0.75 4.13 4.41 1jdfB1 VAL 307 HB 0.06 0.01 -0.12 -0.04 2.12 2.03 1jdfB1 VAL 307 HG13 0.01 -0.00 -0.50 -0.04 0.97 0.44 1jdfB1 VAL 307 HG23 0.05 -0.04 -0.42 -0.04 0.95 0.50 1jdfB1 ASP 308 H 0.04 0.26 0.23 -0.55 8.40 8.38 1jdfB1 ASP 308 HA 0.04 0.18 0.71 -0.75 4.63 4.80 1jdfB1 ASP 308 HB2 0.02 0.01 0.19 -0.04 2.71 2.88 1jdfB1 ASP 308 HB3 0.02 0.07 0.07 -0.04 2.70 2.82 1jdfB1 ILE 309 H -0.03 0.43 0.23 -0.55 8.25 8.33 1jdfB1 ILE 309 HA -0.09 0.60 1.12 -0.75 4.18 5.06 1jdfB1 ILE 309 HB -0.24 -0.17 0.11 -0.04 1.89 1.55 1jdfB1 ILE 309 HG12 -0.17 0.18 -0.18 -0.04 1.49 1.28 1jdfB1 ILE 309 HG13 -0.13 -0.10 -0.37 -0.04 1.21 0.57 1jdfB1 ILE 309 HG23 -0.32 0.00 -0.32 -0.04 0.93 0.25 1jdfB1 ILE 309 HD13 -0.58 -0.02 -0.22 -0.04 0.88 0.02 1jdfB1 PRO 310 HA -0.05 -0.02 0.65 -0.51 4.44 4.52 1jdfB1 PRO 310 HB2 -0.16 -0.01 -0.07 -0.04 2.28 2.01 1jdfB1 PRO 310 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 1jdfB1 PRO 310 HG2 -0.09 -0.03 0.08 -0.04 2.03 1.96 1jdfB1 PRO 310 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.97 1jdfB1 PRO 310 HD2 -0.03 0.39 0.05 -0.04 3.68 4.05 1jdfB1 PRO 310 HD3 -0.00 0.14 -0.31 -0.04 3.65 3.44 1jdfB1 LEU 311 H -0.05 0.54 0.26 -0.55 8.37 8.57 1jdfB1 LEU 311 HA -0.38 0.10 0.18 -0.75 4.35 3.49 1jdfB1 LEU 311 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1jdfB1 LEU 311 HB3 -0.03 -0.12 -0.24 -0.04 1.64 1.21 1jdfB1 LEU 311 HG -0.09 0.04 -0.07 -0.04 1.64 1.48 1jdfB1 LEU 311 HD13 0.02 -0.04 -0.24 -0.04 0.93 0.63 1jdfB1 LEU 311 HD23 -0.25 0.04 -0.31 -0.04 0.89 0.33 1jdfB1 ALA 312 H -0.60 0.64 0.02 -0.55 8.40 7.91 1jdfB1 ALA 312 HA -0.23 0.07 0.48 -0.75 4.34 3.90 1jdfB1 ALA 312 HB3 -0.60 0.03 0.08 -0.04 1.41 0.87 1jdfB1 ASP 313 H -0.12 0.43 0.15 -0.55 8.40 8.31 1jdfB1 ASP 313 HA -0.09 0.19 0.47 -0.75 4.63 4.45 1jdfB1 ASP 313 HB2 0.13 -0.04 0.12 -0.04 2.71 2.88 1jdfB1 ASP 313 HB3 -1.38 -0.06 0.17 -0.04 2.70 1.39 1jdfB1 PRO 314 HA 0.11 0.18 0.30 -0.51 4.44 4.51 1jdfB1 PRO 314 HB2 -0.02 -0.07 -0.15 -0.04 2.28 2.00 1jdfB1 PRO 314 HB3 0.11 0.13 0.04 -0.04 2.02 2.26 1jdfB1 PRO 314 HG2 -0.15 -0.05 0.01 -0.04 2.03 1.80 1jdfB1 PRO 314 HG3 0.14 0.07 0.02 -0.04 2.03 2.23 1jdfB1 PRO 314 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 1jdfB1 PRO 314 HD3 0.10 0.33 0.24 -0.04 3.65 4.28 1jdfB1 HIS 315 H 0.03 0.13 -0.43 -0.55 8.41 7.60 1jdfB1 HIS 315 HA 0.16 0.10 0.45 -0.75 4.63 4.59 1jdfB1 HIS 315 HB2 0.19 -0.01 0.02 -0.04 3.26 3.43 1jdfB1 HIS 315 HB3 0.30 0.02 0.03 -0.04 3.20 3.52 1jdfB1 HIS 315 HD2 0.14 0.12 0.19 -0.04 6.97 7.37 1jdfB1 HIS 315 HE1 0.21 0.02 -0.02 -0.04 7.75 7.91 1jdfB1 PHE 316 H -0.28 0.27 -0.16 -0.55 8.34 7.61 1jdfB1 PHE 316 HA -0.12 0.20 0.86 -0.75 4.62 4.81 1jdfB1 PHE 316 HB2 -0.26 -0.01 0.10 -0.04 3.15 2.95 1jdfB1 PHE 316 HB3 -0.06 -0.03 -0.05 -0.04 3.06 2.88 1jdfB1 PHE 316 HD2 -0.16 0.03 -0.14 -0.04 7.28 6.97 1jdfB1 PHE 316 HE2 -0.08 0.01 0.01 -0.04 7.38 7.27 1jdfB1 PHE 316 HZ -0.11 0.04 0.13 -0.04 7.32 7.34 1jdfB1 TRP 317 H 0.10 0.15 -0.24 -0.55 7.97 7.43 1jdfB1 TRP 317 HA 0.04 0.17 0.79 -0.75 4.62 4.86 1jdfB1 TRP 317 HB2 -0.12 0.15 -0.22 -0.04 3.23 2.99 1jdfB1 TRP 317 HB3 -0.02 -0.07 -0.23 -0.04 3.23 2.87 1jdfB1 TRP 317 HD1 -0.42 -0.00 -0.16 -0.04 7.22 6.60 1jdfB1 TRP 317 HE1 0.12 0.07 -0.10 -0.04 10.20 10.25 1jdfB1 TRP 317 HE3 -0.28 -0.03 -0.13 -0.04 7.59 7.12 1jdfB1 TRP 317 HZ2 -0.19 0.10 -0.51 -0.04 7.44 6.80 1jdfB1 TRP 317 HZ3 -2.76 -0.04 -0.18 -0.04 7.13 4.12 1jdfB1 TRP 317 HH2 -0.78 0.00 -0.56 -0.04 7.19 5.81 1jdfB1 THR 318 H 0.16 0.19 -0.20 -0.55 8.28 7.88 1jdfB1 THR 318 HA 0.12 0.10 0.37 -0.75 4.39 4.22 1jdfB1 THR 318 HB 0.13 -0.08 0.13 -0.04 4.32 4.46 1jdfB1 THR 318 HG23 0.13 0.03 -0.31 -0.04 1.22 1.02 1jdfB1 MET 319 H 0.09 0.15 0.15 -0.55 8.47 8.32 1jdfB1 MET 319 HA 0.09 0.12 0.48 -0.75 4.52 4.45 1jdfB1 MET 319 HB2 0.07 -0.03 0.09 -0.04 2.15 2.25 1jdfB1 MET 319 HB3 0.06 0.12 -0.04 -0.04 2.03 2.13 1jdfB1 MET 319 HG2 0.03 0.05 -0.04 -0.04 2.63 2.62 1jdfB1 MET 319 HG3 0.03 -0.06 0.01 -0.04 2.56 2.50 1jdfB1 MET 319 HE3 0.02 0.06 -0.02 -0.04 2.10 2.12 1jdfB1 GLN 320 H 0.11 0.08 -0.01 -0.55 8.47 8.10 1jdfB1 GLN 320 HA 0.07 0.16 0.49 -0.75 4.36 4.33 1jdfB1 GLN 320 HB2 0.11 -0.02 0.04 -0.04 2.15 2.23 1jdfB1 GLN 320 HB3 0.08 0.08 0.05 -0.04 2.02 2.18 1jdfB1 GLN 320 HG2 0.10 0.12 0.01 -0.04 2.40 2.58 1jdfB1 GLN 320 HG3 0.12 -0.13 0.03 -0.04 2.39 2.37 1jdfB1 GLN 320 HE21 0.09 0.01 -0.04 -0.04 6.97 6.99 1jdfB1 GLN 320 HE22 0.15 -0.09 -0.00 -0.04 7.69 7.71 1jdfB1 GLY 321 H 0.19 0.02 -0.39 -0.55 8.43 7.70 1jdfB1 GLY 321 HA2 0.38 0.04 0.40 -0.51 4.01 4.32 1jdfB1 GLY 321 HA3 0.41 0.35 0.27 -0.51 4.01 4.53 1jdfB1 SER 322 H 0.18 0.55 -0.33 -0.55 8.46 8.31 1jdfB1 SER 322 HA -0.14 -0.01 0.31 -0.75 4.49 3.89 1jdfB1 SER 322 HB2 0.15 -0.07 -0.04 -0.04 3.95 3.95 1jdfB1 SER 322 HB3 0.14 0.04 0.09 -0.04 3.93 4.16 1jdfB1 VAL 323 H 0.03 0.34 -0.38 -0.55 8.24 7.68 1jdfB1 VAL 323 HA -0.34 0.11 0.38 -0.75 4.13 3.53 1jdfB1 VAL 323 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1jdfB1 VAL 323 HG13 -0.13 0.02 -0.15 -0.04 0.97 0.67 1jdfB1 VAL 323 HG23 -0.09 0.08 0.00 -0.04 0.95 0.90 1jdfB1 ARG 324 H 0.08 0.41 -0.24 -0.55 8.46 8.16 1jdfB1 ARG 324 HA 0.01 0.04 0.46 -0.75 4.34 4.10 1jdfB1 ARG 324 HB2 0.38 0.13 0.18 -0.04 1.90 2.56 1jdfB1 ARG 324 HB3 0.21 -0.06 0.01 -0.04 1.80 1.92 1jdfB1 ARG 324 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 1jdfB1 ARG 324 HG3 0.10 0.17 0.07 -0.04 1.67 1.97 1jdfB1 ARG 324 HD2 -0.08 -0.01 0.00 -0.04 3.22 3.09 1jdfB1 ARG 324 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1jdfB1 VAL 325 H -0.01 0.42 -0.34 -0.55 8.24 7.76 1jdfB1 VAL 325 HA 0.06 0.00 0.44 -0.75 4.13 3.88 1jdfB1 VAL 325 HB -0.24 0.23 0.12 -0.04 2.12 2.19 1jdfB1 VAL 325 HG13 -0.33 -0.02 -0.10 -0.04 0.97 0.48 1jdfB1 VAL 325 HG23 -1.46 0.04 -0.06 -0.04 0.95 -0.57 1jdfB1 ALA 326 H -0.26 0.40 -0.17 -0.55 8.40 7.82 1jdfB1 ALA 326 HA -0.22 -0.02 0.43 -0.75 4.34 3.77 1jdfB1 ALA 326 HB3 -1.23 0.06 0.12 -0.04 1.41 0.31 1jdfB1 GLN 327 H -0.16 0.58 -0.11 -0.55 8.47 8.23 1jdfB1 GLN 327 HA -0.07 0.08 0.47 -0.75 4.36 4.08 1jdfB1 GLN 327 HB2 -0.07 0.06 0.18 -0.04 2.15 2.29 1jdfB1 GLN 327 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.89 1jdfB1 GLN 327 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 1jdfB1 GLN 327 HG3 -0.13 0.22 0.10 -0.04 2.39 2.54 1jdfB1 GLN 327 HE21 -0.04 0.00 -0.11 -0.04 6.97 6.79 1jdfB1 GLN 327 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1jdfB1 MET 328 H -0.06 0.52 -0.18 -0.55 8.47 8.20 1jdfB1 MET 328 HA -0.42 0.00 0.37 -0.75 4.52 3.71 1jdfB1 MET 328 HB2 -0.06 0.02 0.12 -0.04 2.15 2.20 1jdfB1 MET 328 HB3 -0.00 0.08 0.13 -0.04 2.03 2.20 1jdfB1 MET 328 HG2 -0.45 0.01 -0.15 -0.04 2.63 1.99 1jdfB1 MET 328 HG3 -0.79 -0.02 0.01 -0.04 2.56 1.71 1jdfB1 MET 328 HE3 0.14 -0.00 -0.11 -0.04 2.10 2.08 1jdfB1 CYS 329 H -0.01 0.60 -0.26 -0.55 8.50 8.28 1jdfB1 CYS 329 HA 0.07 -0.07 0.34 -0.75 4.58 4.17 1jdfB1 CYS 329 HB2 0.12 0.17 0.11 -0.04 2.97 3.33 1jdfB1 CYS 329 HB3 0.12 0.02 -0.38 -0.04 2.97 2.68 1jdfB1 HIS 330 H 0.08 0.52 -0.15 -0.55 8.41 8.31 1jdfB1 HIS 330 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1jdfB1 HIS 330 HB2 -0.05 0.18 0.03 -0.04 3.26 3.38 1jdfB1 HIS 330 HB3 -0.07 0.08 0.15 -0.04 3.20 3.32 1jdfB1 HIS 330 HD2 -0.04 -0.01 -0.07 -0.04 6.97 6.80 1jdfB1 HIS 330 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 1jdfB1 GLU 331 H -0.07 0.54 -0.15 -0.55 8.60 8.37 1jdfB1 GLU 331 HA -0.15 0.04 0.49 -0.75 4.29 3.92 1jdfB1 GLU 331 HB2 -0.31 0.03 0.12 -0.04 2.09 1.89 1jdfB1 GLU 331 HB3 -0.07 -0.08 0.04 -0.04 1.99 1.84 1jdfB1 GLU 331 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.20 1jdfB1 GLU 331 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1jdfB1 PHE 332 H 0.05 0.45 -0.19 -0.55 8.34 8.11 1jdfB1 PHE 332 HA -0.01 0.14 0.88 -0.75 4.62 4.88 1jdfB1 PHE 332 HB2 0.04 0.06 0.08 -0.04 3.15 3.28 1jdfB1 PHE 332 HB3 0.03 -0.05 0.12 -0.04 3.06 3.11 1jdfB1 PHE 332 HD2 0.03 0.08 -0.26 -0.04 7.28 7.10 1jdfB1 PHE 332 HE2 0.04 -0.05 -0.05 -0.04 7.38 7.28 1jdfB1 PHE 332 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.21 1jdfB1 GLY 333 H 0.08 0.34 -0.17 -0.55 8.43 8.14 1jdfB1 GLY 333 HA2 0.05 0.02 0.36 -0.51 4.01 3.92 1jdfB1 GLY 333 HA3 0.06 0.04 0.64 -0.51 4.01 4.24 1jdfB1 LEU 334 H 0.12 0.13 0.02 -0.55 8.37 8.09 1jdfB1 LEU 334 HA 0.06 0.12 0.68 -0.75 4.35 4.46 1jdfB1 LEU 334 HB2 0.09 -0.14 0.05 -0.04 1.64 1.61 1jdfB1 LEU 334 HB3 0.06 0.12 0.20 -0.04 1.64 1.98 1jdfB1 LEU 334 HG 0.18 -0.02 -0.08 -0.04 1.64 1.68 1jdfB1 LEU 334 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 1jdfB1 LEU 334 HD23 0.08 0.03 -0.04 -0.04 0.89 0.92 1jdfB1 THR 335 H 0.03 0.61 0.30 -0.55 8.28 8.67 1jdfB1 THR 335 HA 0.09 0.24 0.91 -0.75 4.39 4.87 1jdfB1 THR 335 HB -0.03 -0.07 0.04 -0.04 4.32 4.21 1jdfB1 THR 335 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 1jdfB1 TRP 336 H 0.24 0.26 0.12 -0.55 7.97 8.04 1jdfB1 TRP 336 HA -0.10 0.08 0.56 -0.75 4.62 4.40 1jdfB1 TRP 336 HB2 -0.08 0.01 0.12 -0.04 3.23 3.24 1jdfB1 TRP 336 HB3 -0.07 0.08 0.08 -0.04 3.23 3.28 1jdfB1 TRP 336 HD1 -0.22 -0.06 -0.19 -0.04 7.22 6.71 1jdfB1 TRP 336 HE1 -0.25 -0.01 0.07 -0.04 10.20 9.96 1jdfB1 TRP 336 HE3 -0.06 0.03 -0.29 -0.04 7.59 7.24 1jdfB1 TRP 336 HZ2 -0.08 -0.07 -0.14 -0.04 7.44 7.10 1jdfB1 TRP 336 HZ3 -0.02 0.03 -0.10 -0.04 7.13 6.99 1jdfB1 TRP 336 HH2 -0.00 -0.08 -0.16 -0.04 7.19 6.90 1jdfB1 GLY 337 H -1.17 0.39 0.30 -0.55 8.43 7.40 1jdfB1 GLY 337 HA2 -0.68 0.22 0.46 -0.51 4.01 3.51 1jdfB1 GLY 337 HA3 -0.52 -0.00 0.15 -0.51 4.01 3.13 1jdfB1 SER 338 H -0.52 0.26 0.09 -0.55 8.46 7.73 1jdfB1 SER 338 HA -0.54 0.03 0.48 -0.75 4.49 3.71 1jdfB1 SER 338 HB2 -0.72 0.13 -0.27 -0.04 3.95 3.04 1jdfB1 SER 338 HB3 -0.38 -0.00 -0.04 -0.04 3.93 3.47 1jdfB1 HIS 339 H -0.06 0.08 -0.13 -0.55 8.41 7.76 1jdfB1 HIS 339 HA -0.06 0.13 0.69 -0.75 4.63 4.65 1jdfB1 HIS 339 HB2 0.07 0.02 0.05 -0.04 3.26 3.36 1jdfB1 HIS 339 HB3 0.08 -0.01 0.14 -0.04 3.20 3.37 1jdfB1 HIS 339 HD2 0.18 -0.04 0.01 -0.04 6.97 7.08 1jdfB1 HIS 339 HE1 0.34 -0.11 -0.20 -0.04 7.75 7.74 1jdfB1 SER 340 H -0.58 0.21 0.09 -0.55 8.46 7.63 1jdfB1 SER 340 HA -0.06 0.14 0.76 -0.75 4.49 4.56 1jdfB1 SER 340 HB2 -0.18 0.22 -0.27 -0.04 3.95 3.67 1jdfB1 SER 340 HB3 0.09 -0.05 -0.39 -0.04 3.93 3.54 1jdfB1 ASP 341 H 0.06 0.31 0.12 -0.55 8.40 8.33 1jdfB1 ASP 341 HA -0.33 0.15 0.64 -0.75 4.63 4.34 1jdfB1 ASP 341 HB2 -0.03 -0.04 -0.02 -0.04 2.71 2.57 1jdfB1 ASP 341 HB3 -0.14 0.08 0.02 -0.04 2.70 2.62 1jdfB1 ASN 342 H -0.78 0.14 0.05 -0.55 8.53 7.40 1jdfB1 ASN 342 HA -0.45 -0.03 0.32 -0.75 4.76 3.84 1jdfB1 ASN 342 HB2 -0.56 -0.04 0.05 -0.04 2.88 2.29 1jdfB1 ASN 342 HB3 -1.23 0.09 -0.10 -0.04 2.79 1.52 1jdfB1 ASN 342 HD21 -0.31 0.05 -0.01 -0.04 7.03 6.72 1jdfB1 ASN 342 HD22 -0.44 0.06 -0.04 -0.04 7.74 7.28 1jdfB1 HIS 343 H -0.43 0.17 0.15 -0.55 8.41 7.75 1jdfB1 HIS 343 HA 0.23 0.14 0.62 -0.75 4.63 4.86 1jdfB1 HIS 343 HB2 0.19 -0.17 0.05 -0.04 3.26 3.29 1jdfB1 HIS 343 HB3 0.06 0.16 -0.23 -0.04 3.20 3.14 1jdfB1 HIS 343 HD2 0.20 0.21 0.00 -0.04 6.97 7.34 1jdfB1 HIS 343 HE1 0.11 0.04 -0.10 -0.04 7.75 7.76 1jdfB1 PHE 344 H 0.57 0.05 0.03 -0.55 8.34 8.44 1jdfB1 PHE 344 HA 0.57 0.33 0.63 -0.75 4.62 5.40 1jdfB1 PHE 344 HB2 0.18 -0.06 0.01 -0.04 3.15 3.24 1jdfB1 PHE 344 HB3 0.20 -0.23 0.12 -0.04 3.06 3.10 1jdfB1 PHE 344 HD2 0.27 -0.08 -0.17 -0.04 7.28 7.27 1jdfB1 PHE 344 HE2 -0.03 0.06 -0.24 -0.04 7.38 7.14 1jdfB1 PHE 344 HZ -0.15 0.19 -0.50 -0.04 7.32 6.83 1jdfB1 ASP 345 H 0.30 0.13 0.11 -0.55 8.40 8.39 1jdfB1 ASP 345 HA -0.70 0.19 0.47 -0.75 4.63 3.84 1jdfB1 ASP 345 HB2 -0.24 0.05 0.08 -0.04 2.71 2.55 1jdfB1 ASP 345 HB3 -0.34 0.19 0.14 -0.04 2.70 2.65 1jdfB1 ILE 346 H 0.05 0.04 -0.29 -0.55 8.25 7.50 1jdfB1 ILE 346 HA -0.16 0.18 0.40 -0.75 4.18 3.85 1jdfB1 ILE 346 HB 0.04 -0.05 -0.07 -0.04 1.89 1.78 1jdfB1 ILE 346 HG12 -0.05 0.06 -0.17 -0.04 1.49 1.28 1jdfB1 ILE 346 HG13 -0.02 -0.14 -0.14 -0.04 1.21 0.87 1jdfB1 ILE 346 HG23 -0.01 0.04 -0.36 -0.04 0.93 0.55 1jdfB1 ILE 346 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.70 1jdfB1 SER 347 H 0.09 0.07 -0.19 -0.55 8.46 7.87 1jdfB1 SER 347 HA 0.09 0.09 0.41 -0.75 4.49 4.32 1jdfB1 SER 347 HB2 0.12 0.07 0.02 -0.04 3.95 4.12 1jdfB1 SER 347 HB3 0.24 0.05 -0.04 -0.04 3.93 4.14 1jdfB1 LEU 348 H -0.27 0.22 -0.35 -0.55 8.37 7.43 1jdfB1 LEU 348 HA -1.40 0.04 0.27 -0.75 4.35 2.51 1jdfB1 LEU 348 HB2 -0.53 -0.01 0.01 -0.04 1.64 1.07 1jdfB1 LEU 348 HB3 -0.65 0.10 0.09 -0.04 1.64 1.14 1jdfB1 LEU 348 HG -0.44 0.06 -0.27 -0.04 1.64 0.95 1jdfB1 LEU 348 HD13 -0.21 -0.01 -0.08 -0.04 0.93 0.59 1jdfB1 LEU 348 HD23 -0.94 -0.02 -0.10 -0.04 0.89 -0.20 1jdfB1 ALA 349 H -0.55 0.32 -0.34 -0.55 8.40 7.28 1jdfB1 ALA 349 HA -0.51 0.11 0.46 -0.75 4.34 3.64 1jdfB1 ALA 349 HB3 -0.52 0.05 0.09 -0.04 1.41 0.98 1jdfB1 MET 350 H -0.23 0.43 -0.13 -0.55 8.47 7.99 1jdfB1 MET 350 HA 0.00 0.01 0.39 -0.75 4.52 4.17 1jdfB1 MET 350 HB2 -0.06 0.07 0.30 -0.04 2.15 2.42 1jdfB1 MET 350 HB3 -0.05 -0.06 0.01 -0.04 2.03 1.90 1jdfB1 MET 350 HG2 -0.01 -0.02 0.08 -0.04 2.63 2.64 1jdfB1 MET 350 HG3 -0.04 0.09 0.05 -0.04 2.56 2.62 1jdfB1 MET 350 HE3 -0.06 0.01 -0.00 -0.04 2.10 2.00 1jdfB1 PHE 351 H -0.29 0.58 -0.01 -0.55 8.34 8.07 1jdfB1 PHE 351 HA 0.05 0.02 0.54 -0.75 4.62 4.48 1jdfB1 PHE 351 HB2 0.08 0.02 0.06 -0.04 3.15 3.27 1jdfB1 PHE 351 HB3 -0.00 -0.10 0.07 -0.04 3.06 2.98 1jdfB1 PHE 351 HD2 0.03 -0.04 -0.23 -0.04 7.28 7.00 1jdfB1 PHE 351 HE2 -0.38 -0.06 -0.19 -0.04 7.38 6.71 1jdfB1 PHE 351 HZ 0.05 -0.14 -0.07 -0.04 7.32 7.12 1jdfB1 THR 352 H -0.33 0.37 -0.44 -0.55 8.28 7.33 1jdfB1 THR 352 HA 0.11 0.03 0.37 -0.75 4.39 4.15 1jdfB1 THR 352 HB -0.07 0.10 0.21 -0.04 4.32 4.53 1jdfB1 THR 352 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 1jdfB1 HIS 353 H 0.04 0.55 -0.11 -0.55 8.41 8.35 1jdfB1 HIS 353 HA 0.03 0.09 0.44 -0.75 4.63 4.44 1jdfB1 HIS 353 HB2 0.01 0.15 0.12 -0.04 3.26 3.50 1jdfB1 HIS 353 HB3 0.01 -0.08 -0.16 -0.04 3.20 2.92 1jdfB1 HIS 353 HD2 0.03 0.02 0.04 -0.04 6.97 7.02 1jdfB1 HIS 353 HE1 0.02 0.24 -0.02 -0.04 7.75 7.95 1jdfB1 VAL 354 H 0.14 0.26 -0.26 -0.55 8.24 7.83 1jdfB1 VAL 354 HA 0.03 0.06 0.42 -0.75 4.13 3.89 1jdfB1 VAL 354 HB 0.23 0.01 0.17 -0.04 2.12 2.49 1jdfB1 VAL 354 HG13 0.15 0.01 -0.16 -0.04 0.97 0.92 1jdfB1 VAL 354 HG23 0.09 0.03 0.02 -0.04 0.95 1.04 1jdfB1 ALA 355 H 0.23 0.69 -0.07 -0.55 8.40 8.71 1jdfB1 ALA 355 HA -0.16 0.01 0.31 -0.75 4.34 3.75 1jdfB1 ALA 355 HB3 0.35 0.01 0.04 -0.04 1.41 1.78 1jdfB1 ALA 356 H 0.03 0.27 -0.59 -0.55 8.40 7.57 1jdfB1 ALA 356 HA -0.02 0.04 0.38 -0.75 4.34 3.98 1jdfB1 ALA 356 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1jdfB1 ALA 357 H -0.10 0.42 -0.51 -0.55 8.40 7.67 1jdfB1 ALA 357 HA -0.10 0.18 0.82 -0.75 4.34 4.48 1jdfB1 ALA 357 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.31 1jdfB1 ALA 358 H -0.29 0.37 -0.34 -0.55 8.40 7.59 1jdfB1 ALA 358 HA -0.50 0.01 0.57 -0.75 4.34 3.67 1jdfB1 ALA 358 HB3 -0.91 0.00 0.04 -0.04 1.41 0.50 1jdfB1 PRO 359 HA -0.23 0.12 0.48 -0.51 4.44 4.30 1jdfB1 PRO 359 HB2 -0.50 -0.02 0.01 -0.04 2.28 1.73 1jdfB1 PRO 359 HB3 -0.19 0.05 0.05 -0.04 2.02 1.88 1jdfB1 PRO 359 HG2 -0.16 0.04 -0.01 -0.04 2.03 1.87 1jdfB1 PRO 359 HG3 -0.11 -0.04 0.05 -0.04 2.03 1.89 1jdfB1 PRO 359 HD2 -0.30 -0.06 0.01 -0.04 3.68 3.29 1jdfB1 PRO 359 HD3 -0.22 0.31 0.23 -0.04 3.65 3.93 1jdfB1 GLY 360 H -0.33 0.06 0.14 -0.55 8.43 7.75 1jdfB1 GLY 360 HA2 -0.19 -0.03 0.33 -0.51 4.01 3.62 1jdfB1 GLY 360 HA3 -0.28 0.06 0.42 -0.51 4.01 3.70 1jdfB1 LYS 361 H 0.05 0.13 0.18 -0.55 8.42 8.22 1jdfB1 LYS 361 HA 0.02 0.09 0.73 -0.75 4.32 4.40 1jdfB1 LYS 361 HB2 0.04 -0.05 0.08 -0.04 1.87 1.90 1jdfB1 LYS 361 HB3 0.05 0.02 0.15 -0.04 1.79 1.98 1jdfB1 LYS 361 HG2 0.03 0.02 0.01 -0.04 1.46 1.47 1jdfB1 LYS 361 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1jdfB1 LYS 361 HD2 0.04 -0.01 -0.20 -0.04 1.69 1.48 1jdfB1 LYS 361 HD3 0.04 0.06 -0.82 -0.04 1.68 0.92 1jdfB1 LYS 361 HE2 0.02 0.06 -0.13 -0.04 2.99 2.90 1jdfB1 LYS 361 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.85 1jdfB1 ILE 362 H 0.05 0.18 0.18 -0.55 8.25 8.11 1jdfB1 ILE 362 HA 0.12 0.14 0.90 -0.75 4.18 4.58 1jdfB1 ILE 362 HB 0.34 0.06 0.00 -0.04 1.89 2.25 1jdfB1 ILE 362 HG12 0.08 0.01 0.06 -0.04 1.49 1.60 1jdfB1 ILE 362 HG13 0.11 -0.02 -0.17 -0.04 1.21 1.08 1jdfB1 ILE 362 HG23 0.18 0.00 -0.27 -0.04 0.93 0.80 1jdfB1 ILE 362 HD13 0.19 -0.00 -0.03 -0.04 0.88 1.00 1jdfB1 THR 363 H 0.01 0.41 0.12 -0.55 8.28 8.26 1jdfB1 THR 363 HA -0.02 0.08 0.49 -0.75 4.39 4.20 1jdfB1 THR 363 HB -0.14 0.04 -0.05 -0.04 4.32 4.13 1jdfB1 THR 363 HG23 -0.24 0.09 -0.21 -0.04 1.22 0.83 1jdfB1 ALA 364 H -0.02 0.06 0.04 -0.55 8.40 7.93 1jdfB1 ALA 364 HA 0.00 0.18 0.29 -0.75 4.34 4.05 1jdfB1 ALA 364 HB3 -0.04 -0.01 -0.18 -0.04 1.41 1.14 1jdfB1 ILE 365 H 0.01 0.68 0.31 -0.55 8.25 8.70 1jdfB1 ILE 365 HA -0.16 -0.02 0.57 -0.75 4.18 3.81 1jdfB1 ILE 365 HB 0.08 0.02 0.06 -0.04 1.89 2.01 1jdfB1 ILE 365 HG12 0.10 0.19 0.07 -0.04 1.49 1.81 1jdfB1 ILE 365 HG13 0.20 -0.05 -0.06 -0.04 1.21 1.26 1jdfB1 ILE 365 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.59 1jdfB1 ILE 365 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.63 1jdfB1 ASP 366 H -0.21 0.28 0.22 -0.55 8.40 8.14 1jdfB1 ASP 366 HA -0.18 0.04 0.36 -0.75 4.63 4.10 1jdfB1 ASP 366 HB2 -0.19 0.33 0.24 -0.04 2.71 3.05 1jdfB1 ASP 366 HB3 -0.14 -0.15 -0.07 -0.04 2.70 2.30 1jdfB1 THR 367 H 0.09 0.26 0.10 -0.55 8.28 8.17 1jdfB1 THR 367 HA 0.26 -0.01 0.35 -0.75 4.39 4.24 1jdfB1 THR 367 HB 0.24 0.26 -0.15 -0.04 4.32 4.64 1jdfB1 THR 367 HG23 0.24 0.03 -0.10 -0.04 1.22 1.35 1jdfB1 HIS 368 H 0.63 0.17 0.01 -0.55 8.41 8.67 1jdfB1 HIS 368 HA 0.41 0.25 0.63 -0.75 4.63 5.17 1jdfB1 HIS 368 HB2 -0.01 -0.02 -0.12 -0.04 3.26 3.08 1jdfB1 HIS 368 HB3 -0.01 0.04 0.02 -0.04 3.20 3.21 1jdfB1 HIS 368 HD2 -0.39 0.07 -0.06 -0.04 6.97 6.54 1jdfB1 HIS 368 HE1 0.13 0.40 -0.36 -0.04 7.75 7.88 1jdfB1 TRP 369 H 0.53 0.06 -0.19 -0.55 7.97 7.82 1jdfB1 TRP 369 HA -0.10 0.07 0.28 -0.75 4.62 4.12 1jdfB1 TRP 369 HB2 0.30 -0.01 0.01 -0.04 3.23 3.49 1jdfB1 TRP 369 HB3 0.12 0.05 -0.01 -0.04 3.23 3.34 1jdfB1 TRP 369 HD1 0.08 0.05 -0.13 -0.04 7.22 7.19 1jdfB1 TRP 369 HE1 0.16 0.18 -0.04 -0.04 10.20 10.46 1jdfB1 TRP 369 HE3 -0.12 0.05 -0.06 -0.04 7.59 7.41 1jdfB1 TRP 369 HZ2 0.15 0.09 0.02 -0.04 7.44 7.67 1jdfB1 TRP 369 HZ3 0.08 -0.03 -0.07 -0.04 7.13 7.07 1jdfB1 TRP 369 HH2 0.19 -0.00 -0.04 -0.04 7.19 7.29 1jdfB1 ILE 370 H 0.09 0.16 -0.22 -0.55 8.25 7.72 1jdfB1 ILE 370 HA -0.31 0.03 0.29 -0.75 4.18 3.44 1jdfB1 ILE 370 HB -0.54 0.05 0.02 -0.04 1.89 1.38 1jdfB1 ILE 370 HG12 -0.05 -0.08 -0.05 -0.04 1.49 1.27 1jdfB1 ILE 370 HG13 -0.57 0.10 -0.16 -0.04 1.21 0.54 1jdfB1 ILE 370 HG23 -0.75 -0.00 0.01 -0.04 0.93 0.15 1jdfB1 ILE 370 HD13 -0.51 0.05 -0.02 -0.04 0.88 0.36 1jdfB1 TRP 371 H 0.24 0.52 -0.33 -0.55 7.97 7.85 1jdfB1 TRP 371 HA 0.07 0.12 0.54 -0.75 4.62 4.59 1jdfB1 TRP 371 HB2 -0.08 0.01 0.09 -0.04 3.23 3.22 1jdfB1 TRP 371 HB3 -0.12 -0.07 0.11 -0.04 3.23 3.12 1jdfB1 TRP 371 HD1 0.05 -0.04 0.12 -0.04 7.22 7.30 1jdfB1 TRP 371 HE1 0.23 0.40 0.10 -0.04 10.20 10.89 1jdfB1 TRP 371 HE3 -0.23 0.05 0.08 -0.04 7.59 7.45 1jdfB1 TRP 371 HZ2 0.36 -0.11 0.12 -0.04 7.44 7.78 1jdfB1 TRP 371 HZ3 -0.23 0.24 0.07 -0.04 7.13 7.17 1jdfB1 TRP 371 HH2 0.09 0.02 0.00 -0.04 7.19 7.26 1jdfB1 GLN 372 H -0.11 0.65 0.03 -0.55 8.47 8.49 1jdfB1 GLN 372 HA -0.05 0.24 0.91 -0.75 4.36 4.70 1jdfB1 GLN 372 HB2 -0.15 -0.02 0.07 -0.04 2.15 2.02 1jdfB1 GLN 372 HB3 -0.15 -0.13 -0.02 -0.04 2.02 1.69 1jdfB1 GLN 372 HG2 -0.46 -0.11 -0.12 -0.04 2.40 1.68 1jdfB1 GLN 372 HG3 -0.04 0.17 0.02 -0.04 2.39 2.49 1jdfB1 GLN 372 HE21 -0.19 -0.16 -0.02 -0.04 6.97 6.56 1jdfB1 GLN 372 HE22 -0.10 0.66 0.20 -0.04 7.69 8.41 1jdfB1 GLU 373 H -0.63 0.45 0.03 -0.55 8.60 7.90 1jdfB1 GLU 373 HA -1.07 -0.00 0.40 -0.75 4.29 2.86 1jdfB1 GLU 373 HB2 -1.77 -0.09 -0.15 -0.04 2.09 0.04 1jdfB1 GLU 373 HB3 -0.18 0.06 -0.02 -0.04 1.99 1.81 1jdfB1 GLU 373 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.28 1jdfB1 GLU 373 HG3 0.11 -0.02 -0.04 -0.04 2.34 2.35 1jdfB1 GLY 374 H -0.05 0.16 0.12 -0.55 8.43 8.12 1jdfB1 GLY 374 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 1jdfB1 GLY 374 HA3 -0.21 0.21 0.84 -0.51 4.01 4.34 1jdfB1 ASN 375 H -0.12 0.35 -0.20 -0.55 8.53 8.02 1jdfB1 ASN 375 HA -0.04 0.17 0.78 -0.75 4.76 4.91 1jdfB1 ASN 375 HB2 -0.06 -0.02 0.17 -0.04 2.88 2.92 1jdfB1 ASN 375 HB3 -0.14 -0.02 0.02 -0.04 2.79 2.61 1jdfB1 ASN 375 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.94 1jdfB1 ASN 375 HD22 -0.10 -0.04 -0.00 -0.04 7.74 7.55 1jdfB1 GLN 376 H 0.03 0.17 -0.20 -0.55 8.47 7.92 1jdfB1 GLN 376 HA 0.20 0.16 0.80 -0.75 4.36 4.76 1jdfB1 GLN 376 HB2 0.12 0.14 0.02 -0.04 2.15 2.40 1jdfB1 GLN 376 HB3 0.37 -0.13 0.06 -0.04 2.02 2.27 1jdfB1 GLN 376 HG2 0.19 0.18 -0.11 -0.04 2.40 2.62 1jdfB1 GLN 376 HG3 0.09 0.01 -0.36 -0.04 2.39 2.08 1jdfB1 GLN 376 HE21 0.28 0.54 0.22 -0.04 6.97 7.97 1jdfB1 GLN 376 HE22 0.12 0.09 0.06 -0.04 7.69 7.92 1jdfB1 ARG 377 H 0.33 0.33 0.17 -0.55 8.46 8.74 1jdfB1 ARG 377 HA 0.53 -0.13 0.44 -0.75 4.34 4.43 1jdfB1 ARG 377 HB2 0.26 -0.10 0.16 -0.04 1.90 2.19 1jdfB1 ARG 377 HB3 0.32 0.29 -0.03 -0.04 1.80 2.34 1jdfB1 ARG 377 HG2 0.16 -0.03 -0.20 -0.04 1.67 1.56 1jdfB1 ARG 377 HG3 0.14 -0.06 -0.27 -0.04 1.67 1.43 1jdfB1 ARG 377 HD2 0.14 0.20 -0.03 -0.04 3.22 3.49 1jdfB1 ARG 377 HD3 0.16 0.03 -0.08 -0.04 3.22 3.29 1jdfB1 LEU 378 H 0.20 -0.06 0.21 -0.55 8.37 8.17 1jdfB1 LEU 378 HA 0.00 0.26 0.85 -0.75 4.35 4.71 1jdfB1 LEU 378 HB2 -0.03 -0.15 -0.01 -0.04 1.64 1.41 1jdfB1 LEU 378 HB3 -0.12 0.02 0.06 -0.04 1.64 1.57 1jdfB1 LEU 378 HG -0.41 -0.09 -0.24 -0.04 1.64 0.86 1jdfB1 LEU 378 HD13 -0.77 -0.01 -0.10 -0.04 0.93 0.01 1jdfB1 LEU 378 HD23 -0.34 0.09 -0.15 -0.04 0.89 0.45 1jdfB1 THR 379 H 0.10 0.00 0.15 -0.55 8.28 7.98 1jdfB1 THR 379 HA 0.02 0.30 0.99 -0.75 4.39 4.94 1jdfB1 THR 379 HB 0.01 -0.04 0.02 -0.04 4.32 4.26 1jdfB1 THR 379 HG23 -0.04 -0.03 -0.30 -0.04 1.22 0.80 1jdfB1 LYS 380 H 0.04 0.45 0.18 -0.55 8.42 8.54 1jdfB1 LYS 380 HA 0.06 0.08 0.40 -0.75 4.32 4.11 1jdfB1 LYS 380 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 1jdfB1 LYS 380 HB3 0.05 0.06 0.01 -0.04 1.79 1.87 1jdfB1 LYS 380 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.36 1jdfB1 LYS 380 HG3 0.03 0.05 -0.12 -0.04 1.46 1.38 1jdfB1 LYS 380 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1jdfB1 LYS 380 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1jdfB1 LYS 380 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 1jdfB1 LYS 380 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1jdfB1 GLU 381 H 0.08 -0.04 -0.22 -0.55 8.60 7.89 1jdfB1 GLU 381 HA 0.12 0.27 0.83 -0.75 4.29 4.75 1jdfB1 GLU 381 HB2 0.11 -0.06 0.11 -0.04 2.09 2.21 1jdfB1 GLU 381 HB3 0.10 0.09 0.04 -0.04 1.99 2.19 1jdfB1 GLU 381 HG2 0.07 0.12 -0.10 -0.04 2.34 2.38 1jdfB1 GLU 381 HG3 0.07 -0.19 -0.52 -0.04 2.34 1.66 1jdfB1 PRO 382 HA 0.04 -0.15 0.39 -0.51 4.44 4.21 1jdfB1 PRO 382 HB2 0.42 0.14 0.05 -0.04 2.28 2.84 1jdfB1 PRO 382 HB3 0.33 -0.10 0.13 -0.04 2.02 2.33 1jdfB1 PRO 382 HG2 0.35 0.13 0.08 -0.04 2.03 2.54 1jdfB1 PRO 382 HG3 0.24 -0.22 0.09 -0.04 2.03 2.09 1jdfB1 PRO 382 HD2 0.20 0.17 0.08 -0.04 3.68 4.09 1jdfB1 PRO 382 HD3 0.15 0.25 -0.31 -0.04 3.65 3.70 1jdfB1 PHE 383 H -0.01 -0.05 0.18 -0.55 8.34 7.90 1jdfB1 PHE 383 HA 0.00 0.13 0.46 -0.75 4.62 4.46 1jdfB1 PHE 383 HB2 -0.17 -0.13 0.01 -0.04 3.15 2.82 1jdfB1 PHE 383 HB3 -0.06 0.08 0.06 -0.04 3.06 3.10 1jdfB1 PHE 383 HD2 -0.11 0.02 -0.01 -0.04 7.28 7.14 1jdfB1 PHE 383 HE2 -0.14 0.10 0.08 -0.04 7.38 7.38 1jdfB1 PHE 383 HZ -0.00 0.26 0.11 -0.04 7.32 7.64 1jdfB1 GLU 384 H 0.12 0.16 0.21 -0.55 8.60 8.55 1jdfB1 GLU 384 HA 0.31 0.16 1.00 -0.75 4.29 5.01 1jdfB1 GLU 384 HB2 0.09 -0.03 0.05 -0.04 2.09 2.16 1jdfB1 GLU 384 HB3 0.14 0.06 -0.07 -0.04 1.99 2.08 1jdfB1 GLU 384 HG2 0.23 0.01 -0.12 -0.04 2.34 2.42 1jdfB1 GLU 384 HG3 0.17 0.11 -0.25 -0.04 2.34 2.33 1jdfB1 ILE 385 H 0.28 0.15 0.09 -0.55 8.25 8.22 1jdfB1 ILE 385 HA 0.09 0.28 0.66 -0.75 4.18 4.45 1jdfB1 ILE 385 HB 0.19 -0.03 0.12 -0.04 1.89 2.12 1jdfB1 ILE 385 HG12 0.20 0.09 -0.24 -0.04 1.49 1.50 1jdfB1 ILE 385 HG13 0.35 -0.07 -0.17 -0.04 1.21 1.29 1jdfB1 ILE 385 HG23 -0.12 0.03 -0.25 -0.04 0.93 0.54 1jdfB1 ILE 385 HD13 0.24 -0.02 -0.11 -0.04 0.88 0.95 1jdfB1 LYS 386 H 0.00 0.80 0.21 -0.55 8.42 8.88 1jdfB1 LYS 386 HA -0.07 0.17 0.89 -0.75 4.32 4.56 1jdfB1 GLY 387 H -0.14 0.24 -0.04 -0.55 8.43 7.95 1jdfB1 GLY 387 HA2 -0.08 0.10 0.42 -0.51 4.01 3.94 1jdfB1 GLY 387 HA3 -0.04 0.01 0.51 -0.51 4.01 3.98 1jdfB1 GLY 388 H -0.21 0.51 -0.26 -0.55 8.43 7.93 1jdfB1 GLY 388 HA2 -0.19 -0.07 0.11 -0.51 4.01 3.34 1jdfB1 GLY 388 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1jdfB1 LEU 389 H -0.03 0.42 -0.77 -0.55 8.37 7.45 1jdfB1 LEU 389 HA 0.04 0.24 0.91 -0.75 4.35 4.79 1jdfB1 LEU 389 HB2 -0.01 0.14 0.01 -0.04 1.64 1.74 1jdfB1 LEU 389 HB3 0.00 -0.08 -0.15 -0.04 1.64 1.37 1jdfB1 LEU 389 HG 0.01 0.10 -0.25 -0.04 1.64 1.46 1jdfB1 LEU 389 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1jdfB1 LEU 389 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.59 1jdfB1 VAL 390 H 0.03 0.49 0.26 -0.55 8.24 8.47 1jdfB1 VAL 390 HA 0.02 0.34 1.00 -0.75 4.13 4.73 1jdfB1 VAL 390 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 1jdfB1 VAL 390 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1jdfB1 VAL 390 HG23 0.12 0.01 -0.27 -0.04 0.95 0.77 1jdfB1 GLN 391 H -0.09 0.14 0.18 -0.55 8.47 8.15 1jdfB1 GLN 391 HA -0.08 0.14 0.77 -0.75 4.36 4.44 1jdfB1 GLN 391 HB2 -0.16 -0.07 0.09 -0.04 2.15 1.97 1jdfB1 GLN 391 HB3 -0.11 0.10 0.02 -0.04 2.02 1.98 1jdfB1 GLN 391 HG2 -0.06 -0.01 0.02 -0.04 2.40 2.31 1jdfB1 GLN 391 HG3 -0.06 -0.01 0.01 -0.04 2.39 2.28 1jdfB1 GLN 391 HE21 -0.02 0.01 -0.15 -0.04 6.97 6.76 1jdfB1 GLN 391 HE22 -0.03 0.03 -0.20 -0.04 7.69 7.45 1jdfB1 VAL 392 H -0.11 0.82 0.30 -0.55 8.24 8.70 1jdfB1 VAL 392 HA -0.28 0.08 0.67 -0.75 4.13 3.85 1jdfB1 VAL 392 HB -0.08 0.03 0.13 -0.04 2.12 2.15 1jdfB1 VAL 392 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.70 1jdfB1 VAL 392 HG23 -0.08 -0.00 -0.26 -0.04 0.95 0.56 1jdfB1 PRO 393 HA -0.12 -0.06 0.42 -0.51 4.44 4.17 1jdfB1 PRO 393 HB2 0.09 0.08 -0.00 -0.04 2.28 2.40 1jdfB1 PRO 393 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.97 1jdfB1 PRO 393 HG2 -0.27 0.09 0.15 -0.04 2.03 1.96 1jdfB1 PRO 393 HG3 -0.60 0.01 0.10 -0.04 2.03 1.49 1jdfB1 PRO 393 HD2 -0.33 0.05 0.20 -0.04 3.68 3.57 1jdfB1 PRO 393 HD3 -0.70 0.39 0.36 -0.04 3.65 3.65 1jdfB1 GLU 394 H -0.04 0.04 0.21 -0.55 8.60 8.27 1jdfB1 GLU 394 HA -0.00 0.14 0.59 -0.75 4.29 4.26 1jdfB1 GLU 394 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 1jdfB1 GLU 394 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 1jdfB1 GLU 394 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1jdfB1 GLU 394 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1jdfB1 LYS 395 H -0.00 -0.09 -0.06 -0.55 8.42 7.71 1jdfB1 LYS 395 HA -0.01 0.11 0.31 -0.75 4.32 3.97 1jdfB1 LYS 395 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 1jdfB1 LYS 395 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.77 1jdfB1 LYS 395 HG2 0.02 -0.11 -0.01 -0.04 1.46 1.32 1jdfB1 LYS 395 HG3 0.04 0.07 -0.26 -0.04 1.46 1.27 1jdfB1 LYS 395 HD2 0.06 0.04 -0.04 -0.04 1.69 1.70 1jdfB1 LYS 395 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1jdfB1 LYS 395 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1jdfB1 LYS 395 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1jdfB1 PRO 396 HA -0.04 0.11 -0.25 -0.51 4.44 3.75 1jdfB1 PRO 396 HB2 -0.07 -0.09 -0.05 -0.04 2.28 2.03 1jdfB1 PRO 396 HB3 -0.06 0.16 -0.06 -0.04 2.02 2.03 1jdfB1 PRO 396 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1jdfB1 PRO 396 HG3 -0.03 0.19 -0.20 -0.04 2.03 1.95 1jdfB1 PRO 396 HD2 -0.03 0.03 0.12 -0.04 3.68 3.76 1jdfB1 PRO 396 HD3 -0.02 0.12 0.13 -0.04 3.65 3.85 1jdfB1 GLY 397 H -0.08 0.60 0.02 -0.55 8.43 8.42 1jdfB1 GLY 397 HA2 -0.11 0.07 0.46 -0.51 4.01 3.92 1jdfB1 GLY 397 HA3 -0.08 0.03 0.56 -0.51 4.01 4.02 1jdfB1 LEU 398 H -0.06 0.10 0.28 -0.55 8.37 8.13 1jdfB1 LEU 398 HA -0.18 0.09 0.54 -0.75 4.35 4.04 1jdfB1 LEU 398 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.65 1jdfB1 LEU 398 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 1jdfB1 LEU 398 HG -0.06 -0.03 0.10 -0.04 1.64 1.61 1jdfB1 LEU 398 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 1jdfB1 LEU 398 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1jdfB1 GLY 399 H 0.03 0.15 -0.12 -0.55 8.43 7.94 1jdfB1 GLY 399 HA2 0.08 0.09 0.17 -0.51 4.01 3.84 1jdfB1 GLY 399 HA3 0.21 0.13 0.38 -0.51 4.01 4.22 1jdfB1 VAL 400 H 0.04 0.08 -0.00 -0.55 8.24 7.81 1jdfB1 VAL 400 HA 0.09 0.26 0.82 -0.75 4.13 4.55 1jdfB1 VAL 400 HB -0.05 -0.12 -0.08 -0.04 2.12 1.83 1jdfB1 VAL 400 HG13 -0.16 0.06 -0.34 -0.04 0.97 0.49 1jdfB1 VAL 400 HG23 -0.04 -0.04 -0.23 -0.04 0.95 0.60 1jdfB1 GLU 401 H 0.03 0.12 0.08 -0.55 8.60 8.28 1jdfB1 GLU 401 HA 0.01 0.22 0.93 -0.75 4.29 4.70 1jdfB1 GLU 401 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 1jdfB1 GLU 401 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1jdfB1 GLU 401 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1jdfB1 GLU 401 HG3 0.02 0.02 -0.26 -0.04 2.34 2.08 1jdfB1 ILE 402 H -0.01 0.20 0.07 -0.55 8.25 7.97 1jdfB1 ILE 402 HA -0.01 0.08 0.48 -0.75 4.18 3.97 1jdfB1 ILE 402 HB -0.02 0.00 0.02 -0.04 1.89 1.85 1jdfB1 ILE 402 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.33 1jdfB1 ILE 402 HG13 -0.03 -0.05 -0.32 -0.04 1.21 0.78 1jdfB1 ILE 402 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 1jdfB1 ILE 402 HD13 -0.05 0.03 -0.04 -0.04 0.88 0.79 1jdfB1 ASP 403 H -0.00 0.77 0.29 -0.55 8.40 8.91 1jdfB1 ASP 403 HA 0.01 0.18 0.82 -0.75 4.63 4.88 1jdfB1 ASP 403 HB2 0.03 0.05 -0.26 -0.04 2.71 2.49 1jdfB1 ASP 403 HB3 0.02 0.02 -0.10 -0.04 2.70 2.60 1jdfB1 MET 404 H -0.01 0.33 -0.03 -0.55 8.47 8.22 1jdfB1 MET 404 HA -0.03 0.03 0.33 -0.75 4.52 4.11 1jdfB1 MET 404 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 1jdfB1 MET 404 HB3 -0.02 0.05 0.02 -0.04 2.03 2.04 1jdfB1 MET 404 HG2 -0.01 0.05 -0.02 -0.04 2.63 2.60 1jdfB1 MET 404 HG3 -0.02 0.08 -0.02 -0.04 2.56 2.56 1jdfB1 MET 404 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 1jdfB1 ASP 405 H 0.00 0.09 -0.34 -0.55 8.40 7.61 1jdfB1 ASP 405 HA 0.00 0.13 0.49 -0.75 4.63 4.50 1jdfB1 ASP 405 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1jdfB1 ASP 405 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1jdfB1 GLN 406 H 0.01 0.14 -0.11 -0.55 8.47 7.96 1jdfB1 GLN 406 HA 0.03 0.10 0.47 -0.75 4.36 4.21 1jdfB1 GLN 406 HB2 0.02 0.08 0.19 -0.04 2.15 2.39 1jdfB1 GLN 406 HB3 0.04 0.20 0.21 -0.04 2.02 2.44 1jdfB1 GLN 406 HG2 0.04 -0.11 -0.01 -0.04 2.40 2.28 1jdfB1 GLN 406 HG3 0.07 0.01 -0.13 -0.04 2.39 2.31 1jdfB1 GLN 406 HE21 0.11 0.01 0.03 -0.04 6.97 7.08 1jdfB1 GLN 406 HE22 0.13 0.24 0.12 -0.04 7.69 8.15 1jdfB1 VAL 407 H -0.03 0.38 -0.16 -0.55 8.24 7.89 1jdfB1 VAL 407 HA -0.11 0.01 0.40 -0.75 4.13 3.67 1jdfB1 VAL 407 HB -0.05 0.08 0.13 -0.04 2.12 2.24 1jdfB1 VAL 407 HG13 -0.09 0.00 -0.18 -0.04 0.97 0.66 1jdfB1 VAL 407 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.82 1jdfB1 MET 408 H -0.01 0.62 -0.04 -0.55 8.47 8.48 1jdfB1 MET 408 HA 0.06 0.01 0.41 -0.75 4.52 4.25 1jdfB1 MET 408 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1jdfB1 MET 408 HB3 0.03 -0.01 0.06 -0.04 2.03 2.07 1jdfB1 MET 408 HG2 -0.01 0.26 0.14 -0.04 2.63 2.98 1jdfB1 MET 408 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1jdfB1 MET 408 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1jdfB1 LYS 409 H 0.01 0.40 -0.39 -0.55 8.42 7.89 1jdfB1 LYS 409 HA 0.01 0.03 0.49 -0.75 4.32 4.09 1jdfB1 LYS 409 HB2 0.03 0.15 0.23 -0.04 1.87 2.24 1jdfB1 LYS 409 HB3 0.04 -0.02 0.06 -0.04 1.79 1.84 1jdfB1 LYS 409 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1jdfB1 LYS 409 HG3 0.02 0.13 0.10 -0.04 1.46 1.67 1jdfB1 LYS 409 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.61 1jdfB1 LYS 409 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1jdfB1 LYS 409 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1jdfB1 LYS 409 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1jdfB1 ALA 410 H -0.00 0.49 -0.03 -0.55 8.40 8.32 1jdfB1 ALA 410 HA 0.03 0.15 0.57 -0.75 4.34 4.34 1jdfB1 ALA 410 HB3 -0.09 -0.01 0.18 -0.04 1.41 1.45 1jdfB1 HIS 411 H 0.06 0.58 -0.07 -0.55 8.41 8.44 1jdfB1 HIS 411 HA -0.08 0.24 0.67 -0.75 4.63 4.70 1jdfB1 HIS 411 HB2 -0.10 -0.05 0.03 -0.04 3.26 3.11 1jdfB1 HIS 411 HB3 -0.06 0.03 0.16 -0.04 3.20 3.28 1jdfB1 HIS 411 HD2 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1jdfB1 HIS 411 HE1 -0.08 -0.03 0.06 -0.04 7.75 7.66 1jdfB1 GLU 412 H -0.03 0.58 -0.16 -0.55 8.60 8.45 1jdfB1 GLU 412 HA -0.24 0.01 0.53 -0.75 4.29 3.84 1jdfB1 LEU 413 H -0.06 0.49 -0.15 -0.55 8.37 8.10 1jdfB1 LEU 413 HA -0.20 0.03 0.41 -0.75 4.35 3.84 1jdfB1 LEU 413 HB2 -0.03 0.08 0.15 -0.04 1.64 1.79 1jdfB1 LEU 413 HB3 -0.06 0.12 0.15 -0.04 1.64 1.81 1jdfB1 LEU 413 HG -0.34 -0.04 -0.16 -0.04 1.64 1.06 1jdfB1 LEU 413 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.84 1jdfB1 LEU 413 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.52 1jdfB1 TYR 414 H 0.01 0.36 -0.34 -0.55 8.29 7.76 1jdfB1 TYR 414 HA -0.14 -0.01 0.31 -0.75 4.56 3.96 1jdfB1 TYR 414 HB2 -0.08 -0.08 -0.17 -0.04 3.06 2.69 1jdfB1 TYR 414 HB3 -0.12 0.27 0.09 -0.04 2.98 3.17 1jdfB1 TYR 414 HD2 -0.07 0.10 -0.40 -0.04 7.15 6.74 1jdfB1 TYR 414 HE2 -0.02 -0.07 -0.13 -0.04 6.85 6.59 1jdfB1 GLN 415 H -0.13 0.53 -0.09 -0.55 8.47 8.23 1jdfB1 GLN 415 HA -0.03 0.02 0.46 -0.75 4.36 4.06 1jdfB1 GLN 415 HB2 -0.23 0.05 0.21 -0.04 2.15 2.13 1jdfB1 GLN 415 HB3 -0.13 -0.03 0.04 -0.04 2.02 1.86 1jdfB1 GLN 415 HG2 -0.59 0.22 0.13 -0.04 2.40 2.13 1jdfB1 GLN 415 HG3 -0.47 -0.06 0.03 -0.04 2.39 1.86 1jdfB1 GLN 415 HE21 0.18 -0.04 -0.01 -0.04 6.97 7.06 1jdfB1 GLN 415 HE22 0.21 0.02 -0.05 -0.04 7.69 7.83 1jdfB1 LYS 416 H -0.22 0.78 -0.05 -0.55 8.42 8.37 1jdfB1 LYS 416 HA -0.21 -0.02 0.37 -0.75 4.32 3.71 1jdfB1 LYS 416 HB2 -0.27 0.09 0.14 -0.04 1.87 1.79 1jdfB1 LYS 416 HB3 -0.61 0.04 0.15 -0.04 1.79 1.33 1jdfB1 LYS 416 HG2 -0.52 0.02 -0.15 -0.04 1.46 0.77 1jdfB1 LYS 416 HG3 -0.24 -0.05 0.04 -0.04 1.46 1.17 1jdfB1 LYS 416 HD2 -0.21 -0.03 -0.02 -0.04 1.69 1.38 1jdfB1 LYS 416 HD3 -0.46 0.01 -0.02 -0.04 1.68 1.17 1jdfB1 LYS 416 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 1jdfB1 LYS 416 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1jdfB1 HIS 417 H -0.36 0.42 -0.24 -0.55 8.41 7.69 1jdfB1 HIS 417 HA -0.15 0.12 0.61 -0.75 4.63 4.45 1jdfB1 HIS 417 HB2 -0.40 0.02 0.00 -0.04 3.26 2.84 1jdfB1 HIS 417 HB3 -0.22 -0.05 0.07 -0.04 3.20 2.96 1jdfB1 HIS 417 HD2 -0.89 0.10 0.02 -0.04 6.97 6.15 1jdfB1 HIS 417 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1jdfB1 GLY 418 H -0.17 0.26 -0.59 -0.55 8.43 7.39 1jdfB1 GLY 418 HA2 -0.15 -0.01 0.37 -0.51 4.01 3.71 1jdfB1 GLY 418 HA3 -0.10 -0.04 0.37 -0.51 4.01 3.74 1jdfB1 LEU 419 H -0.55 0.35 -0.04 -0.55 8.37 7.58 1jdfB1 LEU 419 HA -0.23 0.17 0.55 -0.75 4.35 4.08 1jdfB1 LEU 419 HB2 -0.77 -0.06 -0.06 -0.04 1.64 0.71 1jdfB1 LEU 419 HB3 -0.27 -0.09 0.05 -0.04 1.64 1.29 1jdfB1 LEU 419 HG -0.26 0.02 -0.20 -0.04 1.64 1.15 1jdfB1 LEU 419 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 1jdfB1 LEU 419 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.68 1jdfB1 GLY 420 H -0.17 0.24 0.04 -0.55 8.43 7.99 1jdfB1 GLY 420 HA2 0.08 0.00 0.38 -0.51 4.01 3.96 1jdfB1 GLY 420 HA3 -0.02 0.01 0.39 -0.51 4.01 3.88 1jdfB1 ALA 421 H 0.03 0.03 0.17 -0.55 8.40 8.08 1jdfB1 ALA 421 HA 0.01 0.11 0.27 -0.75 4.34 3.97 1jdfB1 ALA 421 HB3 0.04 -0.01 0.15 -0.04 1.41 1.56 1jdfB1 ARG 422 H -0.11 0.10 0.16 -0.55 8.46 8.06 1jdfB1 ARG 422 HA -0.14 0.09 0.45 -0.75 4.34 3.99 1jdfB1 ARG 422 HB2 -0.38 0.01 0.16 -0.04 1.90 1.65 1jdfB1 ARG 422 HB3 -0.75 0.01 0.13 -0.04 1.80 1.15 1jdfB1 ARG 422 HG2 -0.58 -0.07 -0.24 -0.04 1.67 0.75 1jdfB1 ARG 422 HG3 -0.37 0.01 0.01 -0.04 1.67 1.28 1jdfB1 ARG 422 HD2 -0.61 0.02 0.01 -0.04 3.22 2.61 1jdfB1 ARG 422 HD3 -1.81 -0.00 -0.03 -0.04 3.22 1.34 1jdfB1 ASP 423 H -0.08 0.20 0.08 -0.55 8.40 8.06 1jdfB1 ASP 423 HA 0.10 0.08 0.66 -0.75 4.63 4.72 1jdfB1 ASP 423 HB2 0.04 0.17 -0.06 -0.04 2.71 2.81 1jdfB1 ASP 423 HB3 0.01 0.06 0.16 -0.04 2.70 2.89 1jdfB1 ASP 424 H 0.12 0.20 0.07 -0.55 8.40 8.25 1jdfB1 ASP 424 HA 0.01 0.31 0.59 -0.75 4.63 4.79 1jdfB1 ASP 424 HB2 0.12 0.27 -0.20 -0.04 2.71 2.86 1jdfB1 ASP 424 HB3 0.01 -0.18 -0.29 -0.04 2.70 2.21 1jdfB1 ALA 425 H 0.12 0.01 -0.23 -0.55 8.40 7.75 1jdfB1 ALA 425 HA 0.12 0.14 0.48 -0.75 4.34 4.33 1jdfB1 ALA 425 HB3 0.31 0.03 0.06 -0.04 1.41 1.77 1jdfB1 MET 426 H 0.04 0.15 -0.30 -0.55 8.47 7.81 1jdfB1 MET 426 HA 0.00 0.08 0.35 -0.75 4.52 4.19 1jdfB1 MET 426 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 1jdfB1 MET 426 HB3 0.02 0.01 0.16 -0.04 2.03 2.19 1jdfB1 MET 426 HG2 0.03 0.00 0.02 -0.04 2.63 2.64 1jdfB1 MET 426 HG3 0.03 0.02 0.03 -0.04 2.56 2.59 1jdfB1 MET 426 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1jdfB1 GLY 427 H 0.01 0.20 -0.14 -0.55 8.43 7.95 1jdfB1 GLY 427 HA2 0.24 0.07 0.34 -0.51 4.01 4.14 1jdfB1 GLY 427 HA3 0.07 0.11 0.20 -0.51 4.01 3.87 1jdfB1 MET 428 H -0.21 0.24 -0.24 -0.55 8.47 7.72 1jdfB1 MET 428 HA -0.28 -0.01 0.30 -0.75 4.52 3.78 1jdfB1 MET 428 HB2 -0.53 0.19 0.05 -0.04 2.15 1.82 1jdfB1 MET 428 HB3 -1.13 0.02 0.02 -0.04 2.03 0.90 1jdfB1 MET 428 HG2 -0.66 0.07 0.18 -0.04 2.63 2.19 1jdfB1 MET 428 HG3 -2.29 0.03 -0.00 -0.04 2.56 0.26 1jdfB1 MET 428 HE3 -0.86 0.01 -0.11 -0.04 2.10 1.10 1jdfB1 GLN 429 H -0.10 0.42 -0.53 -0.55 8.47 7.71 1jdfB1 GLN 429 HA 0.00 0.00 0.33 -0.75 4.36 3.94 1jdfB1 GLN 429 HB2 -0.48 0.15 0.11 -0.04 2.15 1.89 1jdfB1 GLN 429 HB3 -0.23 -0.11 0.08 -0.04 2.02 1.71 1jdfB1 GLN 429 HG2 -0.03 0.31 0.17 -0.04 2.40 2.80 1jdfB1 GLN 429 HG3 -0.08 -0.10 0.06 -0.04 2.39 2.23 1jdfB1 GLN 429 HE21 0.32 0.45 -0.00 -0.04 6.97 7.70 1jdfB1 GLN 429 HE22 0.24 0.29 0.03 -0.04 7.69 8.22 1jdfB1 TYR 430 H -0.07 0.50 -0.23 -0.55 8.29 7.93 1jdfB1 TYR 430 HA 0.01 0.07 0.54 -0.75 4.56 4.43 1jdfB1 TYR 430 HB2 -0.00 0.07 0.08 -0.04 3.06 3.16 1jdfB1 TYR 430 HB3 0.00 0.11 0.18 -0.04 2.98 3.24 1jdfB1 TYR 430 HD2 0.01 0.05 0.08 -0.04 7.15 7.26 1jdfB1 TYR 430 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.74 1jdfB1 LEU 431 H 0.01 0.22 -0.32 -0.55 8.37 7.75 1jdfB1 LEU 431 HA 0.03 0.14 0.77 -0.75 4.35 4.54 1jdfB1 LEU 431 HB2 -0.08 0.03 0.11 -0.04 1.64 1.66 1jdfB1 LEU 431 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 1jdfB1 LEU 431 HG -0.01 0.05 -0.14 -0.04 1.64 1.50 1jdfB1 LEU 431 HD13 -0.11 -0.04 -0.11 -0.04 0.93 0.63 1jdfB1 LEU 431 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1jdfB1 ILE 432 H 0.02 0.75 0.07 -0.55 8.25 8.54 1jdfB1 ILE 432 HA 0.08 0.18 0.84 -0.75 4.18 4.53 1jdfB1 ILE 432 HB 0.29 -0.05 0.14 -0.04 1.89 2.23 1jdfB1 ILE 432 HG12 0.09 0.06 -0.06 -0.04 1.49 1.55 1jdfB1 ILE 432 HG13 0.05 -0.13 -0.43 -0.04 1.21 0.67 1jdfB1 ILE 432 HG23 0.19 0.00 -0.09 -0.04 0.93 0.99 1jdfB1 ILE 432 HD13 0.21 -0.00 -0.02 -0.04 0.88 1.03 1jdfB1 PRO 433 HA 0.02 0.08 0.58 -0.51 4.44 4.61 1jdfB1 PRO 433 HB2 0.03 -0.04 0.10 -0.04 2.28 2.33 1jdfB1 PRO 433 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1jdfB1 PRO 433 HG2 0.03 -0.03 0.06 -0.04 2.03 2.06 1jdfB1 PRO 433 HG3 0.03 0.17 0.07 -0.04 2.03 2.26 1jdfB1 PRO 433 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 1jdfB1 PRO 433 HD3 0.05 0.25 -0.27 -0.04 3.65 3.64 1jdfB1 GLY 434 H 0.05 0.12 0.25 -0.55 8.43 8.30 1jdfB1 GLY 434 HA2 0.05 -0.04 0.35 -0.51 4.01 3.86 1jdfB1 GLY 434 HA3 0.04 0.06 0.50 -0.51 4.01 4.10 1jdfB1 TRP 435 H 0.26 0.44 -0.21 -0.55 7.97 7.91 1jdfB1 TRP 435 HA 0.01 -0.01 0.30 -0.75 4.62 4.17 1jdfB1 TRP 435 HB2 0.01 0.26 0.11 -0.04 3.23 3.57 1jdfB1 TRP 435 HB3 0.01 -0.14 -0.07 -0.04 3.23 2.99 1jdfB1 TRP 435 HD1 0.02 -0.02 0.01 -0.04 7.22 7.19 1jdfB1 TRP 435 HE1 0.04 0.37 0.12 -0.04 10.20 10.70 1jdfB1 TRP 435 HE3 0.05 -0.00 -0.33 -0.04 7.59 7.27 1jdfB1 TRP 435 HZ2 0.15 0.05 -0.03 -0.04 7.44 7.57 1jdfB1 TRP 435 HZ3 0.11 -0.15 -0.14 -0.04 7.13 6.91 1jdfB1 TRP 435 HH2 0.28 -0.04 -0.36 -0.04 7.19 7.03 1jdfB1 THR 436 H -0.82 0.20 0.21 -0.55 8.28 7.32 1jdfB1 THR 436 HA -0.30 0.12 0.93 -0.75 4.39 4.39 1jdfB1 THR 436 HB -0.21 -0.06 0.09 -0.04 4.32 4.10 1jdfB1 THR 436 HG23 -0.09 0.08 -0.08 -0.04 1.22 1.09 1jdfB1 PHE 437 H -0.19 0.07 0.14 -0.55 8.34 7.81 1jdfB1 PHE 437 HA -0.65 0.16 0.50 -0.75 4.62 3.89 1jdfB1 PHE 437 HB2 0.08 0.01 0.09 -0.04 3.15 3.28 1jdfB1 PHE 437 HB3 -0.09 -0.04 0.13 -0.04 3.06 3.03 1jdfB1 PHE 437 HD2 0.11 0.10 -0.02 -0.04 7.28 7.43 1jdfB1 PHE 437 HE2 0.03 -0.02 -0.30 -0.04 7.38 7.04 1jdfB1 PHE 437 HZ -0.01 0.29 -0.06 -0.04 7.32 7.50 1jdfB1 ASP 438 H -0.52 0.34 0.11 -0.55 8.40 7.79 1jdfB1 ASP 438 HA -0.51 0.08 0.77 -0.75 4.63 4.22 1jdfB1 ASP 438 HB2 -0.31 0.11 -0.14 -0.04 2.71 2.33 1jdfB1 ASP 438 HB3 -0.23 0.18 0.19 -0.04 2.70 2.80 1jdfB1 ASN 439 H -0.70 0.17 0.04 -0.55 8.53 7.50 1jdfB1 ASN 439 HA -0.32 0.10 0.35 -0.75 4.76 4.13 1jdfB1 ASN 439 HB2 -0.00 0.12 0.15 -0.04 2.88 3.11 1jdfB1 ASN 439 HB3 -0.23 -0.04 0.08 -0.04 2.79 2.56 1jdfB1 ASN 439 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1jdfB1 ASN 439 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1jdfB1 LYS 440 H -0.19 -0.01 -0.77 -0.55 8.42 6.90 1jdfB1 LYS 440 HA -0.02 0.32 0.97 -0.75 4.32 4.84 1jdfB1 LYS 440 HB2 -0.06 -0.07 0.01 -0.04 1.87 1.71 1jdfB1 LYS 440 HB3 -0.01 -0.00 0.20 -0.04 1.79 1.94 1jdfB1 LYS 440 HG2 -0.07 -0.15 -0.40 -0.04 1.46 0.80 1jdfB1 LYS 440 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.27 1jdfB1 LYS 440 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 1jdfB1 LYS 440 HD3 -0.01 0.30 0.08 -0.04 1.68 2.01 1jdfB1 LYS 440 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1jdfB1 LYS 440 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.90 1jdfB1 ARG 441 H -0.06 0.50 -0.10 -0.55 8.46 8.25 1jdfB1 ARG 441 HA 0.05 0.05 0.65 -0.75 4.34 4.33 1jdfB1 ARG 441 HB2 -0.04 -0.07 -0.28 -0.04 1.90 1.46 1jdfB1 ARG 441 HB3 -0.05 0.03 0.08 -0.04 1.80 1.82 1jdfB1 ARG 441 HG2 0.03 0.17 -0.03 -0.04 1.67 1.80 1jdfB1 ARG 441 HG3 0.01 -0.11 0.08 -0.04 1.67 1.61 1jdfB1 ARG 441 HD2 -0.04 -0.11 -0.02 -0.04 3.22 3.00 1jdfB1 ARG 441 HD3 -0.04 0.07 0.02 -0.04 3.22 3.24 1jdfB1 PRO 442 HA 0.14 0.16 0.23 -0.51 4.44 4.46 1jdfB1 PRO 442 HB2 0.10 -0.07 -0.32 -0.04 2.28 1.96 1jdfB1 PRO 442 HB3 0.12 -0.15 -0.76 -0.04 2.02 1.19 1jdfB1 PRO 442 HG2 0.19 -0.10 -0.10 -0.04 2.03 1.99 1jdfB1 PRO 442 HG3 0.24 -0.05 -0.05 -0.04 2.03 2.13 1jdfB1 PRO 442 HD2 0.10 0.10 0.10 -0.04 3.68 3.94 1jdfB1 PRO 442 HD3 0.16 0.16 -0.01 -0.04 3.65 3.93 1jdfB1 CYS 443 H 0.20 0.39 0.26 -0.55 8.50 8.80 1jdfB1 CYS 443 HA 0.55 0.16 0.38 -0.75 4.58 4.91 1jdfB1 CYS 443 HB2 0.16 -0.06 0.07 -0.04 2.97 3.09 1jdfB1 CYS 443 HB3 0.30 0.12 0.23 -0.04 2.97 3.59 1jdfB1 MET 444 H 0.10 0.38 -0.11 -0.55 8.47 8.29 1jdfB1 MET 444 HA 0.10 0.15 0.60 -0.75 4.52 4.62 1jdfB1 MET 444 HB2 -0.00 0.12 0.01 -0.04 2.15 2.24 1jdfB1 MET 444 HB3 0.00 -0.06 0.06 -0.04 2.03 1.99 1jdfB1 MET 444 HG2 -0.02 -0.05 -0.07 -0.04 2.63 2.44 1jdfB1 MET 444 HG3 -0.05 -0.06 -0.08 -0.04 2.56 2.33 1jdfB1 MET 444 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 1jdfB1 VAL 445 H 0.11 0.39 -0.42 -0.55 8.24 7.77 1jdfB1 VAL 445 HA 0.04 -0.02 0.58 -0.75 4.13 3.99 1jdfB1 VAL 445 HB 0.07 0.17 0.07 -0.04 2.12 2.39 1jdfB1 VAL 445 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1jdfB1 VAL 445 HG23 0.04 -0.04 -0.14 -0.04 0.95 0.77 1jdfB1 ARG 446 H 0.06 0.23 0.05 -0.55 8.46 8.24 1jdfB1 ARG 446 HA 0.03 0.17 0.50 -0.75 4.34 4.28 1jdfB1 ARG 446 HB2 0.13 0.04 -0.06 -0.04 1.90 1.97 1jdfB1 ARG 446 HB3 0.07 -0.02 0.01 -0.04 1.80 1.81 1jdfB1 ARG 446 HG2 0.21 0.05 -0.76 -0.04 1.67 1.12 1jdfB1 ARG 446 HG3 0.32 -0.00 -0.10 -0.04 1.67 1.84 1jdfB1 ARG 446 HD2 -0.07 -0.10 -0.00 -0.04 3.22 3.01 1jdfB1 ARG 446 HD3 -0.01 0.13 0.05 -0.04 3.22 3.35