============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 2 1.000 3.123 -3.700 29.812 -99.200 -91.000 TYR 48 0.840 2.590 1.125 41.847 -99.200 -91.000 HIS 56 0.900 22.234 12.667 33.658 -99.200 -91.000 HIS 59 0.900 11.783 21.152 32.570 -99.200 -91.000 PHE 73 1.000 7.763 -1.387 32.693 -99.200 -91.000 HIS 79 0.900 3.612 -6.024 34.016 -99.200 -91.000 TYR 101 0.840 26.650 -16.669 68.094 -99.200 -91.000 PHE 102 1.000 32.128 -15.352 65.462 -99.200 -91.000 PHE 107 1.000 20.954 -9.160 49.679 -99.200 -91.000 TYR 130 0.840 15.633 -20.008 61.030 -99.200 -91.000 TYR 137 0.840 21.457 -14.502 37.537 -99.200 -91.000 PHE 138 1.000 18.379 -15.553 45.647 -99.200 -91.000 TRP 140 1.040 13.856 -12.064 42.384 -99.200 -91.000 TRP6 140 1.020 12.525 -10.824 43.917 -99.200 -91.000 HIS 153 0.900 21.579 -2.920 53.145 -99.200 -91.000 TYR 159 0.840 20.269 -7.042 37.986 -99.200 -91.000 TYR 162 0.840 19.779 -2.961 27.721 -99.200 -91.000 TYR 167 0.840 13.360 -9.399 12.572 -99.200 -91.000 HIS 171 0.900 14.705 0.520 4.833 -99.200 -91.000 PHE 172 1.000 22.532 0.256 4.532 -99.200 -91.000 PHE 173 1.000 21.361 -7.246 -0.949 -99.200 -91.000 TYR 175 0.840 18.160 3.337 -0.546 -99.200 -91.000 TYR 188 0.840 34.111 3.970 7.649 -99.200 -91.000 TRP 193 1.040 26.731 13.787 5.538 -99.200 -91.000 TRP6 193 1.020 24.506 14.006 6.302 -99.200 -91.000 PHE 204 1.000 31.708 11.996 4.112 -99.200 -91.000 TYR 220 0.840 35.447 1.513 3.712 -99.200 -91.000 TYR 230 0.840 33.266 11.822 -0.241 -99.200 -91.000 TRP 238 1.040 22.033 14.926 -1.054 -99.200 -91.000 TRP6 238 1.020 22.560 15.777 1.101 -99.200 -91.000 PHE 246 1.000 21.194 6.870 7.315 -99.200 -91.000 PHE 257 1.000 17.148 1.948 7.772 -99.200 -91.000 PHE 269 1.000 25.175 5.144 11.353 -99.200 -91.000 TYR 279 0.840 36.344 10.545 24.253 -99.200 -91.000 HIS 284 0.900 38.753 3.044 35.949 -99.200 -91.000 HIS 294 0.900 22.837 17.470 14.343 -99.200 -91.000 HIS 328 0.900 27.534 30.890 22.600 -99.200 -91.000 TYR 332 0.840 22.220 16.672 24.115 -99.200 -91.000 TYR 335 0.840 30.067 9.267 28.562 -99.200 -91.000 PHE 355 1.000 42.031 -2.580 14.426 -99.200 -91.000 PHE 363 1.000 30.572 -11.061 19.831 -99.200 -91.000 PHE 370 1.000 15.867 -1.462 33.092 -99.200 -91.000 TYR 371 0.840 21.290 -1.648 39.796 -99.200 -91.000 PHE 372 1.000 13.136 -1.907 39.059 -99.200 -91.000 TYR 382 0.840 -5.536 -3.757 33.715 -99.200 -91.000 TYR 383 0.840 -5.432 0.212 26.760 -99.200 -91.000 HIS 393 0.900 4.213 -18.518 30.594 -99.200 -91.000 PHE 395 1.000 5.205 -8.446 25.594 -99.200 -91.000 HIS 404 0.900 5.348 -13.049 33.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfaA1 CYS 1 HA -0.44 -0.16 0.14 -0.75 4.58 3.36 1dfaA1 CYS 1 HB2 -0.27 -0.02 -0.01 -0.04 2.97 2.63 1dfaA1 CYS 1 HB3 -0.69 -0.02 -0.00 -0.04 2.97 2.22 1dfaA1 PHE 2 H 0.13 0.22 -0.09 -0.55 8.34 8.04 1dfaA1 PHE 2 HA 0.03 0.25 1.12 -0.75 4.62 5.27 1dfaA1 PHE 2 HB2 0.05 -0.11 0.09 -0.04 3.15 3.14 1dfaA1 PHE 2 HB3 0.01 0.03 0.14 -0.04 3.06 3.19 1dfaA1 PHE 2 HD2 -0.05 0.00 -0.03 -0.04 7.28 7.16 1dfaA1 PHE 2 HE2 -0.45 -0.01 -0.06 -0.04 7.38 6.82 1dfaA1 PHE 2 HZ -0.29 0.04 -0.04 -0.04 7.32 6.98 1dfaA1 ALA 3 H 0.24 0.55 0.12 -0.55 8.40 8.76 1dfaA1 ALA 3 HA 0.22 0.17 0.30 -0.75 4.34 4.28 1dfaA1 ALA 3 HB3 0.12 -0.01 0.06 -0.04 1.41 1.54 1dfaA1 LYS 4 H 0.12 0.17 0.19 -0.55 8.42 8.34 1dfaA1 LYS 4 HA -0.50 0.03 0.66 -0.75 4.32 3.76 1dfaA1 LYS 4 HB2 0.16 0.09 0.14 -0.04 1.87 2.23 1dfaA1 LYS 4 HB3 0.01 -0.00 0.17 -0.04 1.79 1.93 1dfaA1 LYS 4 HG2 -0.14 -0.02 -0.12 -0.04 1.46 1.14 1dfaA1 LYS 4 HG3 -0.40 -0.01 0.05 -0.04 1.46 1.06 1dfaA1 LYS 4 HD2 0.14 0.03 0.01 -0.04 1.69 1.83 1dfaA1 LYS 4 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1dfaA1 LYS 4 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1dfaA1 LYS 4 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1dfaA1 GLY 5 H -0.23 0.06 0.21 -0.55 8.43 7.92 1dfaA1 GLY 5 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.68 1dfaA1 GLY 5 HA3 -0.05 0.27 0.82 -0.51 4.01 4.54 1dfaA1 THR 6 H -0.07 0.22 -0.04 -0.55 8.28 7.84 1dfaA1 THR 6 HA -0.05 0.10 0.42 -0.75 4.39 4.11 1dfaA1 THR 6 HB -0.13 -0.07 0.12 -0.04 4.32 4.21 1dfaA1 THR 6 HG23 -0.27 0.04 -0.01 -0.04 1.22 0.94 1dfaA1 ASN 7 H -0.07 0.18 0.26 -0.55 8.53 8.35 1dfaA1 ASN 7 HD21 -0.05 0.02 0.13 -0.04 7.03 7.08 1dfaA1 ASN 7 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 1dfaA1 ASN 7 HA -0.07 0.14 0.57 -0.75 4.76 4.65 1dfaA1 ASN 7 HB2 -0.06 -0.01 0.16 -0.04 2.88 2.93 1dfaA1 ASN 7 HB3 -0.06 0.04 -0.02 -0.04 2.79 2.71 1dfaA1 VAL 8 H -0.06 0.63 0.30 -0.55 8.24 8.56 1dfaA1 VAL 8 HA -0.06 -0.00 1.01 -0.75 4.13 4.33 1dfaA1 VAL 8 HB 0.14 0.09 0.08 -0.04 2.12 2.38 1dfaA1 VAL 8 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.73 1dfaA1 VAL 8 HG23 -0.05 0.04 -0.20 -0.04 0.95 0.69 1dfaA1 LEU 9 H 0.02 0.49 0.10 -0.55 8.37 8.43 1dfaA1 LEU 9 HA -0.03 0.18 0.75 -0.75 4.35 4.49 1dfaA1 LEU 9 HB2 -0.02 0.13 -0.22 -0.04 1.64 1.50 1dfaA1 LEU 9 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 1dfaA1 LEU 9 HG -0.03 0.07 -0.10 -0.04 1.64 1.55 1dfaA1 LEU 9 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1dfaA1 LEU 9 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 1dfaA1 MET 10 H -0.05 0.77 0.30 -0.55 8.47 8.94 1dfaA1 MET 10 HA -0.06 0.08 0.73 -0.75 4.52 4.52 1dfaA1 MET 10 HB2 -0.06 -0.20 0.09 -0.04 2.15 1.94 1dfaA1 MET 10 HB3 -0.06 0.06 0.10 -0.04 2.03 2.09 1dfaA1 MET 10 HG2 -0.04 0.15 -0.36 -0.04 2.63 2.34 1dfaA1 MET 10 HG3 -0.04 -0.03 -0.19 -0.04 2.56 2.27 1dfaA1 MET 10 HE3 -0.07 0.03 -0.23 -0.04 2.10 1.78 1dfaA1 ALA 11 H -0.08 0.68 0.12 -0.55 8.40 8.57 1dfaA1 ALA 11 HA -0.17 0.04 0.15 -0.75 4.34 3.61 1dfaA1 ALA 11 HB3 -0.07 0.11 -0.03 -0.04 1.41 1.37 1dfaA1 ASP 12 H -0.16 0.01 -0.63 -0.55 8.40 7.07 1dfaA1 ASP 12 HA -0.39 0.26 0.78 -0.75 4.63 4.53 1dfaA1 ASP 12 HB2 -0.05 -0.06 0.03 -0.04 2.71 2.59 1dfaA1 ASP 12 HB3 0.01 -0.00 0.11 -0.04 2.70 2.78 1dfaA1 GLY 13 H -0.37 0.45 -0.21 -0.55 8.43 7.75 1dfaA1 GLY 13 HA2 -0.13 0.08 0.24 -0.51 4.01 3.69 1dfaA1 GLY 13 HA3 -0.01 0.11 0.54 -0.51 4.01 4.14 1dfaA1 SER 14 H -0.08 -0.03 -0.20 -0.55 8.46 7.61 1dfaA1 SER 14 HA -0.01 0.13 0.55 -0.75 4.49 4.41 1dfaA1 SER 14 HB2 -0.03 -0.03 -0.08 -0.04 3.95 3.77 1dfaA1 SER 14 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1dfaA1 ILE 15 H -0.02 0.15 0.16 -0.55 8.25 7.98 1dfaA1 ILE 15 HA -0.04 0.36 1.15 -0.75 4.18 4.89 1dfaA1 ILE 15 HB -0.03 -0.04 0.08 -0.04 1.89 1.87 1dfaA1 ILE 15 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.35 1dfaA1 ILE 15 HG13 -0.04 0.07 -0.20 -0.04 1.21 1.00 1dfaA1 ILE 15 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.72 1dfaA1 ILE 15 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1dfaA1 GLU 16 H -0.04 0.51 0.26 -0.55 8.60 8.78 1dfaA1 GLU 16 HA -0.04 0.08 0.67 -0.75 4.29 4.25 1dfaA1 GLU 16 HB2 -0.03 0.05 -0.29 -0.04 2.09 1.77 1dfaA1 GLU 16 HB3 -0.04 -0.01 -0.14 -0.04 1.99 1.75 1dfaA1 GLU 16 HG2 -0.03 0.05 -0.21 -0.04 2.34 2.10 1dfaA1 GLU 16 HG3 -0.04 0.15 -0.25 -0.04 2.34 2.16 1dfaA1 CYS 17 H -0.05 0.13 0.09 -0.55 8.50 8.13 1dfaA1 CYS 17 HA -0.07 0.18 0.19 -0.75 4.58 4.12 1dfaA1 CYS 17 HB2 -0.07 -0.01 0.06 -0.04 2.97 2.91 1dfaA1 CYS 17 HB3 -0.10 -0.15 -0.01 -0.04 2.97 2.66 1dfaA1 ILE 18 H -0.10 0.35 0.19 -0.55 8.25 8.14 1dfaA1 ILE 18 HA -0.04 0.08 0.34 -0.75 4.18 3.81 1dfaA1 ILE 18 HB -0.06 0.11 0.19 -0.04 1.89 2.09 1dfaA1 ILE 18 HG12 0.26 0.01 0.09 -0.04 1.49 1.82 1dfaA1 ILE 18 HG13 0.16 0.02 -0.01 -0.04 1.21 1.33 1dfaA1 ILE 18 HG23 -0.17 0.04 0.19 -0.04 0.93 0.95 1dfaA1 ILE 18 HD13 0.07 -0.01 0.00 -0.04 0.88 0.91 1dfaA1 GLU 19 H -0.19 -0.07 -0.26 -0.55 8.60 7.54 1dfaA1 GLU 19 HA 0.07 0.20 0.37 -0.75 4.29 4.17 1dfaA1 GLU 19 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 1dfaA1 GLU 19 HB3 -0.70 -0.02 0.08 -0.04 1.99 1.31 1dfaA1 GLU 19 HG2 -0.13 -0.12 -0.07 -0.04 2.34 1.99 1dfaA1 GLU 19 HG3 -0.09 0.08 -0.12 -0.04 2.34 2.17 1dfaA1 ASN 20 H -0.05 0.27 -0.34 -0.55 8.53 7.86 1dfaA1 ASN 20 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1dfaA1 ASN 20 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 1dfaA1 ASN 20 HA -0.00 0.21 0.81 -0.75 4.76 5.02 1dfaA1 ASN 20 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.84 1dfaA1 ASN 20 HB3 -0.02 0.01 0.15 -0.04 2.79 2.89 1dfaA1 ILE 21 H -0.00 0.23 -0.47 -0.55 8.25 7.46 1dfaA1 ILE 21 HA -0.02 0.11 0.77 -0.75 4.18 4.29 1dfaA1 ILE 21 HB -0.03 0.11 -0.02 -0.04 1.89 1.91 1dfaA1 ILE 21 HG12 -0.05 -0.06 -0.24 -0.04 1.49 1.11 1dfaA1 ILE 21 HG13 -0.04 0.11 -0.26 -0.04 1.21 0.99 1dfaA1 ILE 21 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1dfaA1 ILE 21 HD13 -0.07 -0.00 -0.18 -0.04 0.88 0.59 1dfaA1 GLU 22 H -0.02 0.16 0.14 -0.55 8.60 8.34 1dfaA1 GLU 22 HA -0.00 0.18 0.71 -0.75 4.29 4.43 1dfaA1 GLU 22 HB2 -0.01 0.10 -0.08 -0.04 2.09 2.06 1dfaA1 GLU 22 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 1dfaA1 GLU 22 HG2 0.00 0.13 -0.46 -0.04 2.34 1.97 1dfaA1 GLU 22 HG3 -0.01 -0.06 -0.21 -0.04 2.34 2.02 1dfaA1 VAL 23 H -0.01 0.11 0.04 -0.55 8.24 7.84 1dfaA1 VAL 23 HA -0.02 0.05 0.24 -0.75 4.13 3.64 1dfaA1 VAL 23 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1dfaA1 VAL 23 HG13 -0.01 0.06 0.02 -0.04 0.97 0.99 1dfaA1 VAL 23 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1dfaA1 GLY 24 H -0.03 0.62 0.34 -0.55 8.43 8.81 1dfaA1 GLY 24 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 1dfaA1 GLY 24 HA3 -0.02 0.15 0.76 -0.51 4.01 4.39 1dfaA1 ASN 25 H -0.03 0.46 -0.44 -0.55 8.53 7.97 1dfaA1 ASN 25 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 1dfaA1 ASN 25 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1dfaA1 ASN 25 HA -0.03 0.02 0.45 -0.75 4.76 4.45 1dfaA1 ASN 25 HB2 -0.05 0.06 0.08 -0.04 2.88 2.93 1dfaA1 ASN 25 HB3 -0.05 -0.04 -0.04 -0.04 2.79 2.61 1dfaA1 LYS 26 H -0.04 0.12 0.18 -0.55 8.42 8.12 1dfaA1 LYS 26 HA -0.06 0.19 1.12 -0.75 4.32 4.82 1dfaA1 LYS 26 HB2 -0.04 -0.11 0.22 -0.04 1.87 1.90 1dfaA1 LYS 26 HB3 -0.04 0.03 0.18 -0.04 1.79 1.92 1dfaA1 LYS 26 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.40 1dfaA1 LYS 26 HG3 -0.03 0.09 -0.03 -0.04 1.46 1.46 1dfaA1 LYS 26 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.58 1dfaA1 LYS 26 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1dfaA1 LYS 26 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1dfaA1 LYS 26 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 1dfaA1 VAL 27 H -0.10 0.14 -0.02 -0.55 8.24 7.71 1dfaA1 VAL 27 HA -0.07 0.12 0.77 -0.75 4.13 4.20 1dfaA1 VAL 27 HB 0.00 0.13 0.12 -0.04 2.12 2.33 1dfaA1 VAL 27 HG13 -0.26 0.01 -0.18 -0.04 0.97 0.50 1dfaA1 VAL 27 HG23 -0.34 -0.01 -0.19 -0.04 0.95 0.37 1dfaA1 MET 28 H 0.03 0.66 0.19 -0.55 8.47 8.81 1dfaA1 MET 28 HA -0.03 0.10 0.77 -0.75 4.52 4.60 1dfaA1 MET 28 HB2 -0.08 -0.00 -0.56 -0.04 2.15 1.47 1dfaA1 MET 28 HB3 0.00 0.02 -0.03 -0.04 2.03 1.98 1dfaA1 MET 28 HG2 -0.02 0.04 -0.13 -0.04 2.63 2.48 1dfaA1 MET 28 HG3 0.00 0.22 -0.21 -0.04 2.56 2.52 1dfaA1 MET 28 HE3 -0.36 0.05 -0.14 -0.04 2.10 1.60 1dfaA1 GLY 29 H 0.02 0.50 0.15 -0.55 8.43 8.55 1dfaA1 GLY 29 HA2 0.08 0.13 0.76 -0.51 4.01 4.46 1dfaA1 GLY 29 HA3 0.04 0.06 0.36 -0.51 4.01 3.95 1dfaA1 LYS 30 H 0.03 0.15 0.08 -0.55 8.42 8.13 1dfaA1 LYS 30 HA 0.02 0.17 0.29 -0.75 4.32 4.04 1dfaA1 LYS 30 HB2 0.02 -0.05 0.07 -0.04 1.87 1.86 1dfaA1 LYS 30 HB3 0.02 0.08 0.02 -0.04 1.79 1.86 1dfaA1 LYS 30 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 1dfaA1 LYS 30 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1dfaA1 LYS 30 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 1dfaA1 LYS 30 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1dfaA1 LYS 30 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1dfaA1 LYS 30 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1dfaA1 ASP 31 H 0.03 0.00 -0.18 -0.55 8.40 7.69 1dfaA1 ASP 31 HA 0.03 0.24 0.58 -0.75 4.63 4.72 1dfaA1 ASP 31 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1dfaA1 ASP 31 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1dfaA1 GLY 32 H 0.04 0.38 -0.44 -0.55 8.43 7.87 1dfaA1 GLY 32 HA2 0.09 0.04 0.24 -0.51 4.01 3.87 1dfaA1 GLY 32 HA3 0.10 0.15 0.53 -0.51 4.01 4.28 1dfaA1 ARG 33 H 0.04 -0.08 -0.23 -0.55 8.46 7.64 1dfaA1 ARG 33 HA 0.05 0.25 0.79 -0.75 4.34 4.67 1dfaA1 ARG 33 HB2 0.02 -0.10 -0.01 -0.04 1.90 1.77 1dfaA1 ARG 33 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1dfaA1 ARG 33 HG2 0.05 0.13 -0.33 -0.04 1.67 1.47 1dfaA1 ARG 33 HG3 0.03 -0.05 -0.23 -0.04 1.67 1.38 1dfaA1 ARG 33 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1dfaA1 ARG 33 HD3 0.03 0.03 -0.04 -0.04 3.22 3.19 1dfaA1 PRO 34 HA -0.02 0.21 0.64 -0.51 4.44 4.76 1dfaA1 PRO 34 HB2 -0.02 0.07 0.00 -0.04 2.28 2.30 1dfaA1 PRO 34 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 1dfaA1 PRO 34 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1dfaA1 PRO 34 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1dfaA1 PRO 34 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1dfaA1 PRO 34 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 1dfaA1 ARG 35 H -0.02 0.54 0.25 -0.55 8.46 8.68 1dfaA1 ARG 35 HA -0.00 0.16 0.82 -0.75 4.34 4.56 1dfaA1 ARG 35 HB2 -0.03 -0.08 -0.11 -0.04 1.90 1.64 1dfaA1 ARG 35 HB3 -0.02 -0.13 0.03 -0.04 1.80 1.64 1dfaA1 ARG 35 HG2 0.05 0.02 -0.24 -0.04 1.67 1.46 1dfaA1 ARG 35 HG3 0.11 0.15 -0.11 -0.04 1.67 1.77 1dfaA1 ARG 35 HD2 0.04 -0.06 0.07 -0.04 3.22 3.24 1dfaA1 ARG 35 HD3 0.02 -0.01 0.11 -0.04 3.22 3.29 1dfaA1 GLU 36 H -0.02 0.08 0.14 -0.55 8.60 8.26 1dfaA1 GLU 36 HA -0.04 0.30 0.98 -0.75 4.29 4.78 1dfaA1 GLU 36 HB2 -0.02 0.08 -0.08 -0.04 2.09 2.04 1dfaA1 GLU 36 HB3 -0.01 0.09 -0.14 -0.04 1.99 1.89 1dfaA1 GLU 36 HG2 -0.01 -0.10 0.19 -0.04 2.34 2.38 1dfaA1 GLU 36 HG3 -0.00 0.08 0.04 -0.04 2.34 2.42 1dfaA1 VAL 37 H -0.06 0.61 0.18 -0.55 8.24 8.41 1dfaA1 VAL 37 HA -0.08 0.13 0.50 -0.75 4.13 3.93 1dfaA1 VAL 37 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 1dfaA1 VAL 37 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.62 1dfaA1 VAL 37 HG23 -0.14 0.03 -0.16 -0.04 0.95 0.65 1dfaA1 ILE 38 H -0.03 0.83 0.41 -0.55 8.25 8.90 1dfaA1 ILE 38 HA -0.01 0.15 0.98 -0.75 4.18 4.54 1dfaA1 ILE 38 HB -0.01 -0.02 0.16 -0.04 1.89 1.99 1dfaA1 ILE 38 HG12 -0.01 0.18 -0.24 -0.04 1.49 1.39 1dfaA1 ILE 38 HG13 -0.01 0.00 -0.21 -0.04 1.21 0.95 1dfaA1 ILE 38 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 1dfaA1 ILE 38 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1dfaA1 LYS 39 H -0.02 0.17 0.07 -0.55 8.42 8.09 1dfaA1 LYS 39 HA -0.00 0.08 0.44 -0.75 4.32 4.08 1dfaA1 LYS 39 HB2 -0.00 0.26 -0.10 -0.04 1.87 1.99 1dfaA1 LYS 39 HB3 -0.00 -0.09 -0.10 -0.04 1.79 1.56 1dfaA1 LYS 39 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.29 1dfaA1 LYS 39 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 1dfaA1 LYS 39 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1dfaA1 LYS 39 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 1dfaA1 LYS 39 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 1dfaA1 LYS 39 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1dfaA1 LEU 40 H 0.01 0.19 0.02 -0.55 8.37 8.05 1dfaA1 LEU 40 HA 0.04 0.24 0.81 -0.75 4.35 4.69 1dfaA1 LEU 40 HB2 0.02 -0.02 0.21 -0.04 1.64 1.82 1dfaA1 LEU 40 HB3 0.05 0.17 0.12 -0.04 1.64 1.94 1dfaA1 LEU 40 HG 0.01 -0.19 -0.28 -0.04 1.64 1.13 1dfaA1 LEU 40 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 1dfaA1 LEU 40 HD23 -0.00 0.03 -0.26 -0.04 0.89 0.62 1dfaA1 PRO 41 HA 0.03 0.02 0.61 -0.51 4.44 4.58 1dfaA1 PRO 41 HB2 0.16 0.13 -0.15 -0.04 2.28 2.38 1dfaA1 PRO 41 HB3 0.08 -0.00 0.02 -0.04 2.02 2.08 1dfaA1 PRO 41 HG2 0.05 0.03 -0.17 -0.04 2.03 1.89 1dfaA1 PRO 41 HG3 0.04 -0.03 -0.14 -0.04 2.03 1.85 1dfaA1 PRO 41 HD2 0.09 0.22 -0.39 -0.04 3.68 3.56 1dfaA1 PRO 41 HD3 0.04 -0.03 -0.38 -0.04 3.65 3.24 1dfaA1 ARG 42 H -0.02 0.08 0.18 -0.55 8.46 8.15 1dfaA1 ARG 42 HA -0.24 0.41 0.83 -0.75 4.34 4.58 1dfaA1 ARG 42 HB2 -0.21 -0.08 0.04 -0.04 1.90 1.61 1dfaA1 ARG 42 HB3 -0.39 -0.02 0.24 -0.04 1.80 1.59 1dfaA1 ARG 42 HG2 -0.10 -0.02 -0.23 -0.04 1.67 1.28 1dfaA1 ARG 42 HG3 -0.18 -0.06 -0.03 -0.04 1.67 1.36 1dfaA1 ARG 42 HD2 -0.51 0.07 0.12 -0.04 3.22 2.85 1dfaA1 ARG 42 HD3 -0.09 0.60 -0.44 -0.04 3.22 3.25 1dfaA1 GLY 43 H -0.72 0.34 0.29 -0.55 8.43 7.79 1dfaA1 GLY 43 HA2 -0.36 0.02 0.31 -0.51 4.01 3.47 1dfaA1 GLY 43 HA3 -0.81 0.14 0.67 -0.51 4.01 3.50 1dfaA1 ARG 44 H -0.13 0.27 0.20 -0.55 8.46 8.25 1dfaA1 ARG 44 HA -0.02 0.65 0.84 -0.75 4.34 5.07 1dfaA1 ARG 44 HB2 -0.09 0.06 -0.24 -0.04 1.90 1.59 1dfaA1 ARG 44 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.60 1dfaA1 ARG 44 HG2 0.00 -0.03 -0.16 -0.04 1.67 1.44 1dfaA1 ARG 44 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.46 1dfaA1 ARG 44 HD2 -0.03 0.01 -0.11 -0.04 3.22 3.05 1dfaA1 ARG 44 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.05 1dfaA1 GLU 45 H 0.10 0.40 0.31 -0.55 8.60 8.86 1dfaA1 GLU 45 HA 0.05 0.04 0.17 -0.75 4.29 3.80 1dfaA1 GLU 45 HB2 0.08 -0.21 0.30 -0.04 2.09 2.22 1dfaA1 GLU 45 HB3 0.10 0.26 0.47 -0.04 1.99 2.78 1dfaA1 GLU 45 HG2 0.29 -0.04 -0.40 -0.04 2.34 2.15 1dfaA1 GLU 45 HG3 0.13 0.13 -0.05 -0.04 2.34 2.52 1dfaA1 THR 46 H 0.06 0.09 0.14 -0.55 8.28 8.03 1dfaA1 THR 46 HA -0.02 0.18 0.30 -0.75 4.39 4.09 1dfaA1 THR 46 HB 0.10 -0.13 0.06 -0.04 4.32 4.31 1dfaA1 THR 46 HG23 -0.24 0.06 0.07 -0.04 1.22 1.07 1dfaA1 MET 47 H -0.06 0.45 0.07 -0.55 8.47 8.38 1dfaA1 MET 47 HA 0.14 0.07 0.95 -0.75 4.52 4.92 1dfaA1 MET 47 HB2 0.03 -0.02 0.00 -0.04 2.15 2.12 1dfaA1 MET 47 HB3 0.09 0.07 0.02 -0.04 2.03 2.17 1dfaA1 MET 47 HG2 0.08 0.16 -0.24 -0.04 2.63 2.59 1dfaA1 MET 47 HG3 0.10 -0.07 -0.20 -0.04 2.56 2.35 1dfaA1 MET 47 HE3 0.19 0.00 -0.53 -0.04 2.10 1.73 1dfaA1 TYR 48 H 0.24 0.60 0.17 -0.55 8.29 8.75 1dfaA1 TYR 48 HA 0.02 0.34 1.13 -0.75 4.56 5.30 1dfaA1 TYR 48 HB2 0.02 -0.05 -0.13 -0.04 3.06 2.86 1dfaA1 TYR 48 HB3 0.01 0.03 -0.15 -0.04 2.98 2.83 1dfaA1 TYR 48 HD2 0.02 -0.05 -0.50 -0.04 7.15 6.58 1dfaA1 TYR 48 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.66 1dfaA1 SER 49 H 0.10 0.58 0.31 -0.55 8.46 8.90 1dfaA1 SER 49 HA 0.02 0.13 0.80 -0.75 4.49 4.69 1dfaA1 SER 49 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 1dfaA1 SER 49 HB3 0.03 -0.04 0.18 -0.04 3.93 4.06 1dfaA1 VAL 50 H -0.17 0.71 0.41 -0.55 8.24 8.64 1dfaA1 VAL 50 HA -0.06 0.24 0.97 -0.75 4.13 4.52 1dfaA1 VAL 50 HB -1.37 0.01 0.19 -0.04 2.12 0.91 1dfaA1 VAL 50 HG13 -0.41 -0.00 -0.19 -0.04 0.97 0.33 1dfaA1 VAL 50 HG23 -0.38 -0.01 -0.14 -0.04 0.95 0.38 1dfaA1 VAL 51 H 0.07 0.56 0.28 -0.55 8.24 8.60 1dfaA1 VAL 51 HA 0.01 0.15 0.88 -0.75 4.13 4.43 1dfaA1 VAL 51 HB 0.00 -0.04 -0.12 -0.04 2.12 1.91 1dfaA1 VAL 51 HG13 0.04 0.02 -0.06 -0.04 0.97 0.94 1dfaA1 VAL 51 HG23 0.01 0.07 -0.06 -0.04 0.95 0.93 1dfaA1 GLN 52 H 0.05 0.36 0.22 -0.55 8.47 8.56 1dfaA1 GLN 52 HE21 -0.08 0.04 0.04 -0.04 6.97 6.93 1dfaA1 GLN 52 HE22 -0.07 -0.13 0.03 -0.04 7.69 7.48 1dfaA1 GLN 52 HA 0.39 0.16 0.63 -0.75 4.36 4.79 1dfaA1 GLN 52 HB2 0.00 -0.01 0.15 -0.04 2.15 2.26 1dfaA1 GLN 52 HB3 0.01 -0.15 0.13 -0.04 2.02 1.97 1dfaA1 GLN 52 HG2 0.13 0.14 -0.26 -0.04 2.40 2.37 1dfaA1 GLN 52 HG3 0.32 0.13 0.18 -0.04 2.39 2.97 1dfaA1 LYS 53 H 0.23 0.64 0.26 -0.55 8.42 9.00 1dfaA1 LYS 53 HA 0.07 0.04 0.53 -0.75 4.32 4.21 1dfaA1 LYS 53 HB2 0.14 -0.00 0.02 -0.04 1.87 1.99 1dfaA1 LYS 53 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 1dfaA1 LYS 53 HG2 0.03 -0.02 -0.11 -0.04 1.46 1.32 1dfaA1 LYS 53 HG3 0.05 -0.08 -0.46 -0.04 1.46 0.94 1dfaA1 LYS 53 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1dfaA1 LYS 53 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1dfaA1 LYS 53 HE2 -0.03 -0.11 -0.02 -0.04 2.99 2.79 1dfaA1 LYS 53 HE3 -0.11 0.47 0.04 -0.04 2.99 3.34 1dfaA1 SER 54 H 0.03 0.24 0.20 -0.55 8.46 8.39 1dfaA1 SER 54 HA 0.06 0.13 0.80 -0.75 4.49 4.73 1dfaA1 SER 54 HB2 -0.09 -0.08 0.02 -0.04 3.95 3.76 1dfaA1 SER 54 HB3 -0.02 0.08 -0.24 -0.04 3.93 3.72 1dfaA1 GLN 55 H 0.15 0.16 0.14 -0.55 8.47 8.38 1dfaA1 GLN 55 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1dfaA1 GLN 55 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1dfaA1 GLN 55 HA 0.09 0.09 0.24 -0.75 4.36 4.03 1dfaA1 GLN 55 HB2 0.18 -0.01 0.16 -0.04 2.15 2.44 1dfaA1 GLN 55 HB3 0.15 0.00 0.02 -0.04 2.02 2.15 1dfaA1 GLN 55 HG2 0.02 -0.01 0.05 -0.04 2.40 2.43 1dfaA1 GLN 55 HG3 0.05 0.02 0.09 -0.04 2.39 2.50 1dfaA1 HIS 56 H -0.01 0.04 -0.48 -0.55 8.41 7.42 1dfaA1 HIS 56 HA 0.03 0.19 0.71 -0.75 4.63 4.81 1dfaA1 HIS 56 HB2 0.04 -0.33 0.22 -0.04 3.26 3.16 1dfaA1 HIS 56 HB3 0.03 0.12 -0.16 -0.04 3.20 3.15 1dfaA1 HIS 56 HD2 0.07 -0.09 0.05 -0.04 6.97 6.95 1dfaA1 HIS 56 HE1 0.05 0.01 0.08 -0.04 7.75 7.85 1dfaA1 ARG 57 H 0.19 0.04 0.12 -0.55 8.46 8.26 1dfaA1 ARG 57 HA 0.08 -0.01 0.27 -0.75 4.34 3.92 1dfaA1 ARG 57 HB2 0.00 0.25 -0.00 -0.04 1.90 2.11 1dfaA1 ARG 57 HB3 0.08 -0.33 0.22 -0.04 1.80 1.73 1dfaA1 ARG 57 HG2 0.15 0.02 0.13 -0.04 1.67 1.92 1dfaA1 ARG 57 HG3 0.31 -0.02 0.13 -0.04 1.67 2.04 1dfaA1 ARG 57 HD2 0.28 0.04 0.09 -0.04 3.22 3.59 1dfaA1 ARG 57 HD3 0.14 -0.13 0.17 -0.04 3.22 3.36 1dfaA1 ALA 58 H 0.05 0.00 0.09 -0.55 8.40 8.00 1dfaA1 ALA 58 HA 0.00 0.03 0.25 -0.75 4.34 3.88 1dfaA1 ALA 58 HB3 -0.02 0.08 0.00 -0.04 1.41 1.43 1dfaA1 HIS 59 H 0.15 -0.02 0.03 -0.55 8.41 8.02 1dfaA1 HIS 59 HA 0.01 0.12 0.59 -0.75 4.63 4.60 1dfaA1 HIS 59 HB2 0.01 0.03 0.06 -0.04 3.26 3.33 1dfaA1 HIS 59 HB3 0.02 -0.05 0.05 -0.04 3.20 3.18 1dfaA1 HIS 59 HD2 0.01 0.00 -0.06 -0.04 6.97 6.88 1dfaA1 HIS 59 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.61 1dfaA1 LYS 60 H 0.00 0.11 0.15 -0.55 8.42 8.12 1dfaA1 LYS 60 HA -0.12 0.04 0.43 -0.75 4.32 3.91 1dfaA1 LYS 60 HB2 -0.02 0.04 0.13 -0.04 1.87 1.99 1dfaA1 LYS 60 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 1dfaA1 LYS 60 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1dfaA1 LYS 60 HG3 -0.03 -0.02 -0.24 -0.04 1.46 1.12 1dfaA1 LYS 60 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.60 1dfaA1 LYS 60 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1dfaA1 LYS 60 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1dfaA1 LYS 60 HE3 -0.02 -0.04 -0.13 -0.04 2.99 2.76 1dfaA1 SER 61 H -0.15 0.27 0.25 -0.55 8.46 8.28 1dfaA1 SER 61 HA -0.09 0.05 0.38 -0.75 4.49 4.07 1dfaA1 SER 61 HB2 -0.08 -0.17 0.20 -0.04 3.95 3.86 1dfaA1 SER 61 HB3 -0.42 0.28 -0.15 -0.04 3.93 3.60 1dfaA1 ASP 62 H -0.04 0.12 0.16 -0.55 8.40 8.09 1dfaA1 ASP 62 HA -0.03 0.22 0.67 -0.75 4.63 4.74 1dfaA1 ASP 62 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.73 1dfaA1 ASP 62 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 1dfaA1 SER 63 H -0.03 0.05 -0.09 -0.55 8.46 7.85 1dfaA1 SER 63 HA 0.00 0.16 0.80 -0.75 4.49 4.70 1dfaA1 SER 63 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 1dfaA1 SER 63 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1dfaA1 SER 64 H -0.00 0.19 0.10 -0.55 8.46 8.20 1dfaA1 SER 64 HA -0.03 0.22 0.44 -0.75 4.49 4.36 1dfaA1 SER 64 HB2 -0.04 0.04 0.14 -0.04 3.95 4.04 1dfaA1 SER 64 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 1dfaA1 ARG 65 H 0.03 0.06 -0.86 -0.55 8.46 7.14 1dfaA1 ARG 65 HA 0.10 0.06 0.31 -0.75 4.34 4.07 1dfaA1 ARG 65 HB2 0.07 -0.05 -0.00 -0.04 1.90 1.87 1dfaA1 ARG 65 HB3 0.08 -0.07 0.05 -0.04 1.80 1.83 1dfaA1 ARG 65 HG2 0.13 0.02 -0.23 -0.04 1.67 1.55 1dfaA1 ARG 65 HG3 0.12 0.02 -0.04 -0.04 1.67 1.73 1dfaA1 ARG 65 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.19 1dfaA1 ARG 65 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.21 1dfaA1 GLU 66 H 0.06 0.06 -0.05 -0.55 8.60 8.13 1dfaA1 GLU 66 HA 0.14 0.01 0.42 -0.75 4.29 4.10 1dfaA1 GLU 66 HB2 0.07 0.05 0.10 -0.04 2.09 2.26 1dfaA1 GLU 66 HB3 0.06 0.02 -0.05 -0.04 1.99 1.97 1dfaA1 GLU 66 HG2 0.12 -0.04 0.10 -0.04 2.34 2.48 1dfaA1 GLU 66 HG3 0.13 0.03 0.03 -0.04 2.34 2.48 1dfaA1 VAL 67 H 0.13 0.00 0.11 -0.55 8.24 7.94 1dfaA1 VAL 67 HA -0.10 0.19 0.45 -0.75 4.13 3.91 1dfaA1 VAL 67 HB 0.00 0.08 -0.05 -0.04 2.12 2.10 1dfaA1 VAL 67 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 1dfaA1 VAL 67 HG23 0.15 -0.01 -0.13 -0.04 0.95 0.91 1dfaA1 PRO 68 HA -0.06 0.08 0.56 -0.51 4.44 4.51 1dfaA1 PRO 68 HB2 -0.06 0.04 -0.13 -0.04 2.28 2.08 1dfaA1 PRO 68 HB3 -0.06 0.07 -0.05 -0.04 2.02 1.94 1dfaA1 PRO 68 HG2 -0.08 -0.03 -0.07 -0.04 2.03 1.81 1dfaA1 PRO 68 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.92 1dfaA1 PRO 68 HD2 -0.11 0.03 0.16 -0.04 3.68 3.71 1dfaA1 PRO 68 HD3 -0.11 0.42 0.21 -0.04 3.65 4.13 1dfaA1 GLU 69 H -0.06 0.18 0.05 -0.55 8.60 8.22 1dfaA1 GLU 69 HA -0.08 0.14 0.76 -0.75 4.29 4.37 1dfaA1 GLU 69 HB2 -0.06 0.09 -0.01 -0.04 2.09 2.07 1dfaA1 GLU 69 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.99 1dfaA1 GLU 69 HG2 -0.02 0.12 0.01 -0.04 2.34 2.41 1dfaA1 GLU 69 HG3 -0.07 -0.17 -0.29 -0.04 2.34 1.77 1dfaA1 LEU 70 H -0.10 0.24 0.08 -0.55 8.37 8.04 1dfaA1 LEU 70 HA -0.08 0.20 0.76 -0.75 4.35 4.47 1dfaA1 LEU 70 HB2 -0.14 0.06 -0.04 -0.04 1.64 1.48 1dfaA1 LEU 70 HB3 -0.10 -0.00 0.10 -0.04 1.64 1.60 1dfaA1 LEU 70 HG -0.09 0.06 -0.05 -0.04 1.64 1.51 1dfaA1 LEU 70 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1dfaA1 LEU 70 HD23 -0.08 -0.03 -0.36 -0.04 0.89 0.38 1dfaA1 LEU 71 H -0.15 0.05 -0.21 -0.55 8.37 7.52 1dfaA1 LEU 71 HA -0.25 0.18 0.77 -0.75 4.35 4.30 1dfaA1 LEU 71 HB2 -0.33 -0.05 0.17 -0.04 1.64 1.39 1dfaA1 LEU 71 HB3 -0.87 0.01 0.08 -0.04 1.64 0.82 1dfaA1 LEU 71 HG -0.41 -0.03 -0.05 -0.04 1.64 1.12 1dfaA1 LEU 71 HD13 -1.01 0.01 -0.06 -0.04 0.93 -0.17 1dfaA1 LEU 71 HD23 -0.48 0.03 -0.09 -0.04 0.89 0.30 1dfaA1 LYS 72 H -0.04 0.38 -0.33 -0.55 8.42 7.88 1dfaA1 LYS 72 HA -0.03 0.18 0.62 -0.75 4.32 4.34 1dfaA1 LYS 72 HB2 -0.02 0.10 0.14 -0.04 1.87 2.06 1dfaA1 LYS 72 HB3 -0.03 -0.06 -0.21 -0.04 1.79 1.45 1dfaA1 LYS 72 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 1dfaA1 LYS 72 HG3 -0.00 -0.06 -0.13 -0.04 1.46 1.23 1dfaA1 LYS 72 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 1dfaA1 LYS 72 HD3 -0.03 0.07 0.01 -0.04 1.68 1.68 1dfaA1 LYS 72 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1dfaA1 LYS 72 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.85 1dfaA1 PHE 73 H -0.17 0.70 0.33 -0.55 8.34 8.65 1dfaA1 PHE 73 HA 0.01 0.07 0.56 -0.75 4.62 4.50 1dfaA1 PHE 73 HB2 0.04 -0.03 0.08 -0.04 3.15 3.19 1dfaA1 PHE 73 HB3 -0.02 0.06 -0.14 -0.04 3.06 2.92 1dfaA1 PHE 73 HD2 0.08 -0.02 -0.45 -0.04 7.28 6.86 1dfaA1 PHE 73 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 1dfaA1 PHE 73 HZ -0.01 0.00 -0.08 -0.04 7.32 7.18 1dfaA1 THR 74 H 0.30 0.16 0.17 -0.55 8.28 8.36 1dfaA1 THR 74 HA 0.15 0.41 1.21 -0.75 4.39 5.41 1dfaA1 THR 74 HB 0.14 -0.11 0.17 -0.04 4.32 4.48 1dfaA1 THR 74 HG23 0.11 0.03 -0.13 -0.04 1.22 1.19 1dfaA1 CYS 75 H 0.21 0.44 0.28 -0.55 8.50 8.88 1dfaA1 CYS 75 HA -0.09 0.34 0.97 -0.75 4.58 5.04 1dfaA1 CYS 75 HB2 -0.54 0.06 0.26 -0.04 2.97 2.71 1dfaA1 CYS 75 HB3 0.11 -0.05 -0.01 -0.04 2.97 2.98 1dfaA1 ASN 76 H -0.18 0.33 0.15 -0.55 8.53 8.28 1dfaA1 ASN 76 HD21 -0.58 0.07 -0.15 -0.04 7.03 6.33 1dfaA1 ASN 76 HD22 -0.51 0.01 -0.15 -0.04 7.74 7.06 1dfaA1 ASN 76 HA 0.10 0.24 1.01 -0.75 4.76 5.36 1dfaA1 ASN 76 HB2 0.00 0.01 0.02 -0.04 2.88 2.87 1dfaA1 ASN 76 HB3 -0.07 0.06 -0.17 -0.04 2.79 2.56 1dfaA1 ALA 77 H 0.16 0.69 0.15 -0.55 8.40 8.85 1dfaA1 ALA 77 HA 0.11 0.01 0.28 -0.75 4.34 3.99 1dfaA1 ALA 77 HB3 0.18 0.01 0.05 -0.04 1.41 1.61 1dfaA1 THR 78 H -0.03 0.12 -0.33 -0.55 8.28 7.49 1dfaA1 THR 78 HA -0.06 0.13 0.80 -0.75 4.39 4.51 1dfaA1 THR 78 HB -0.06 0.03 0.13 -0.04 4.32 4.39 1dfaA1 THR 78 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1dfaA1 HIS 79 H -0.02 0.53 -0.36 -0.55 8.41 8.03 1dfaA1 HIS 79 HA -0.17 0.12 0.55 -0.75 4.63 4.37 1dfaA1 HIS 79 HB2 -0.22 -0.10 0.21 -0.04 3.26 3.10 1dfaA1 HIS 79 HB3 -0.10 -0.05 0.08 -0.04 3.20 3.09 1dfaA1 HIS 79 HD2 0.01 -0.07 -0.29 -0.04 6.97 6.57 1dfaA1 HIS 79 HE1 -0.09 0.23 0.07 -0.04 7.75 7.91 1dfaA1 GLU 80 H -0.68 0.22 0.12 -0.55 8.60 7.71 1dfaA1 GLU 80 HA -0.28 0.10 0.54 -0.75 4.29 3.90 1dfaA1 GLU 80 HB2 -0.35 0.10 0.09 -0.04 2.09 1.89 1dfaA1 GLU 80 HB3 -0.46 0.01 -0.10 -0.04 1.99 1.40 1dfaA1 GLU 80 HG2 -0.21 -0.07 -0.19 -0.04 2.34 1.83 1dfaA1 GLU 80 HG3 -0.20 0.08 -0.12 -0.04 2.34 2.05 1dfaA1 LEU 81 H -0.23 0.64 0.20 -0.55 8.37 8.44 1dfaA1 LEU 81 HA -0.06 0.03 0.59 -0.75 4.35 4.16 1dfaA1 LEU 81 HB2 -0.27 -0.02 0.04 -0.04 1.64 1.36 1dfaA1 LEU 81 HB3 -0.25 0.05 -0.02 -0.04 1.64 1.38 1dfaA1 LEU 81 HG -0.08 0.08 0.00 -0.04 1.64 1.61 1dfaA1 LEU 81 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 1dfaA1 LEU 81 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 1dfaA1 VAL 82 H -0.12 0.17 0.18 -0.55 8.24 7.92 1dfaA1 VAL 82 HA -0.22 0.18 0.87 -0.75 4.13 4.20 1dfaA1 VAL 82 HB -0.09 0.04 0.04 -0.04 2.12 2.07 1dfaA1 VAL 82 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.86 1dfaA1 VAL 82 HG23 -0.05 -0.05 0.09 -0.04 0.95 0.91 1dfaA1 VAL 83 H -0.44 0.53 0.22 -0.55 8.24 8.00 1dfaA1 VAL 83 HA -0.37 0.31 0.94 -0.75 4.13 4.25 1dfaA1 VAL 83 HB -0.44 0.02 0.03 -0.04 2.12 1.68 1dfaA1 VAL 83 HG13 -0.31 -0.03 -0.35 -0.04 0.97 0.23 1dfaA1 VAL 83 HG23 -1.40 -0.02 -0.27 -0.04 0.95 -0.78 1dfaA1 ARG 84 H -0.50 0.56 0.35 -0.55 8.46 8.32 1dfaA1 ARG 84 HA 0.11 0.21 0.74 -0.75 4.34 4.64 1dfaA1 ARG 84 HB2 -1.08 0.00 0.03 -0.04 1.90 0.81 1dfaA1 ARG 84 HB3 -0.48 -0.02 0.01 -0.04 1.80 1.27 1dfaA1 ARG 84 HG2 -0.19 0.05 0.13 -0.04 1.67 1.62 1dfaA1 ARG 84 HG3 -0.24 0.03 -0.20 -0.04 1.67 1.23 1dfaA1 ARG 84 HD2 -0.37 0.01 -0.15 -0.04 3.22 2.67 1dfaA1 ARG 84 HD3 -0.81 -0.03 -0.09 -0.04 3.22 2.25 1dfaA1 THR 85 H 0.43 0.40 0.26 -0.55 8.28 8.82 1dfaA1 THR 85 HA 0.37 0.34 0.73 -0.75 4.39 5.07 1dfaA1 THR 85 HB 0.44 -0.08 -0.05 -0.04 4.32 4.58 1dfaA1 THR 85 HG23 0.30 0.04 -0.07 -0.04 1.22 1.44 1dfaA1 PRO 86 HA 0.26 0.02 0.74 -0.51 4.44 4.95 1dfaA1 PRO 86 HB2 0.14 0.21 0.09 -0.04 2.28 2.67 1dfaA1 PRO 86 HB3 0.22 -0.03 0.14 -0.04 2.02 2.31 1dfaA1 PRO 86 HG2 0.33 -0.03 0.06 -0.04 2.03 2.35 1dfaA1 PRO 86 HG3 0.24 0.02 0.08 -0.04 2.03 2.33 1dfaA1 PRO 86 HD2 0.43 0.12 0.15 -0.04 3.68 4.34 1dfaA1 PRO 86 HD3 0.46 0.17 0.13 -0.04 3.65 4.37 1dfaA1 ARG 87 H 0.03 0.55 0.39 -0.55 8.46 8.88 1dfaA1 ARG 87 HA -0.05 0.08 0.53 -0.75 4.34 4.14 1dfaA1 ARG 87 HB2 -0.17 0.10 -0.07 -0.04 1.90 1.72 1dfaA1 ARG 87 HB3 -0.13 -0.04 0.02 -0.04 1.80 1.61 1dfaA1 ARG 87 HG2 -1.16 -0.03 -0.14 -0.04 1.67 0.30 1dfaA1 ARG 87 HG3 -0.44 0.05 0.04 -0.04 1.67 1.28 1dfaA1 ARG 87 HD2 -0.31 -0.01 0.10 -0.04 3.22 2.95 1dfaA1 ARG 87 HD3 -0.15 -0.05 0.01 -0.04 3.22 2.98 1dfaA1 SER 88 H 0.04 0.23 0.18 -0.55 8.46 8.36 1dfaA1 SER 88 HA -0.09 0.01 0.52 -0.75 4.49 4.18 1dfaA1 SER 88 HB2 -0.19 0.26 -0.16 -0.04 3.95 3.82 1dfaA1 SER 88 HB3 -0.53 -0.04 -0.26 -0.04 3.93 3.07 1dfaA1 VAL 89 H -0.09 0.21 0.23 -0.55 8.24 8.04 1dfaA1 VAL 89 HA -0.04 0.34 0.93 -0.75 4.13 4.59 1dfaA1 VAL 89 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1dfaA1 VAL 89 HG13 -0.04 -0.05 -0.05 -0.04 0.97 0.78 1dfaA1 VAL 89 HG23 -0.03 0.09 -0.01 -0.04 0.95 0.97 1dfaA1 ARG 90 H -0.04 0.33 0.26 -0.55 8.46 8.46 1dfaA1 ARG 90 HA -0.05 0.00 0.82 -0.75 4.34 4.35 1dfaA1 ARG 90 HB2 -0.07 0.11 -0.16 -0.04 1.90 1.74 1dfaA1 ARG 90 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 1dfaA1 ARG 90 HG2 -0.03 0.02 -0.35 -0.04 1.67 1.26 1dfaA1 ARG 90 HG3 -0.05 -0.03 0.01 -0.04 1.67 1.56 1dfaA1 ARG 90 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 1dfaA1 ARG 90 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.08 1dfaA1 ARG 91 H -0.06 0.16 0.17 -0.55 8.46 8.19 1dfaA1 ARG 91 HA -0.08 -0.02 0.27 -0.75 4.34 3.76 1dfaA1 ARG 91 HB2 -0.05 0.43 0.61 -0.04 1.90 2.86 1dfaA1 ARG 91 HB3 -0.09 -0.05 0.32 -0.04 1.80 1.94 1dfaA1 ARG 91 HG2 -0.05 -0.05 0.08 -0.04 1.67 1.61 1dfaA1 ARG 91 HG3 -0.03 -0.07 -0.15 -0.04 1.67 1.38 1dfaA1 ARG 91 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.16 1dfaA1 ARG 91 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1dfaA1 LEU 92 H -0.07 0.16 -0.13 -0.55 8.37 7.78 1dfaA1 LEU 92 HA -0.11 -0.02 0.41 -0.75 4.35 3.88 1dfaA1 LEU 92 HB2 -0.10 0.05 -0.65 -0.04 1.64 0.90 1dfaA1 LEU 92 HB3 -0.06 0.20 -0.34 -0.04 1.64 1.40 1dfaA1 LEU 92 HG -0.11 -0.39 0.08 -0.04 1.64 1.18 1dfaA1 LEU 92 HD13 -0.26 0.08 -0.13 -0.04 0.93 0.57 1dfaA1 LEU 92 HD23 -0.06 0.14 -0.04 -0.04 0.89 0.90 1dfaA1 SER 93 H -0.06 0.00 -0.03 -0.55 8.46 7.82 1dfaA1 SER 93 HA -0.04 0.17 0.43 -0.75 4.49 4.30 1dfaA1 SER 93 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1dfaA1 SER 93 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02 1dfaA1 ARG 94 H -0.03 0.09 0.05 -0.55 8.46 8.02 1dfaA1 ARG 94 HA -0.02 0.15 0.40 -0.75 4.34 4.11 1dfaA1 ARG 94 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.94 1dfaA1 ARG 94 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 1dfaA1 ARG 94 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 1dfaA1 ARG 94 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 1dfaA1 ARG 94 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1dfaA1 ARG 94 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.10 1dfaA1 THR 95 H -0.02 -0.03 -0.18 -0.55 8.28 7.50 1dfaA1 THR 95 HA -0.03 0.10 0.31 -0.75 4.39 4.01 1dfaA1 THR 95 HB 0.00 -0.01 0.01 -0.04 4.32 4.29 1dfaA1 THR 95 HG23 0.01 0.10 0.05 -0.04 1.22 1.35 1dfaA1 ILE 96 H -0.06 0.03 -0.00 -0.55 8.25 7.67 1dfaA1 ILE 96 HA -0.04 0.16 0.66 -0.75 4.18 4.21 1dfaA1 ILE 96 HB -0.11 0.05 0.02 -0.04 1.89 1.81 1dfaA1 ILE 96 HG12 -0.04 0.10 -0.01 -0.04 1.49 1.50 1dfaA1 ILE 96 HG13 -0.05 -0.26 0.00 -0.04 1.21 0.85 1dfaA1 ILE 96 HG23 -0.07 0.03 0.05 -0.04 0.93 0.90 1dfaA1 ILE 96 HD13 -0.06 0.04 -0.00 -0.04 0.88 0.81 1dfaA1 LYS 97 H -0.04 0.19 0.14 -0.55 8.42 8.16 1dfaA1 LYS 97 HA -0.07 0.12 0.72 -0.75 4.32 4.34 1dfaA1 LYS 97 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 1dfaA1 LYS 97 HB3 0.09 0.03 -0.07 -0.04 1.79 1.80 1dfaA1 LYS 97 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.36 1dfaA1 LYS 97 HG3 0.01 0.31 -0.68 -0.04 1.46 1.05 1dfaA1 LYS 97 HD2 0.01 -0.06 -0.17 -0.04 1.69 1.43 1dfaA1 LYS 97 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.57 1dfaA1 LYS 97 HE2 0.04 -0.02 -0.11 -0.04 2.99 2.87 1dfaA1 LYS 97 HE3 0.02 0.10 -0.21 -0.04 2.99 2.85 1dfaA1 GLY 98 H 0.28 0.11 -0.02 -0.55 8.43 8.26 1dfaA1 GLY 98 HA2 0.11 0.19 0.83 -0.51 4.01 4.63 1dfaA1 GLY 98 HA3 0.26 0.01 0.34 -0.51 4.01 4.11 1dfaA1 VAL 99 H 0.52 0.28 0.15 -0.55 8.24 8.64 1dfaA1 VAL 99 HA -0.00 0.10 0.61 -0.75 4.13 4.09 1dfaA1 VAL 99 HB 0.03 0.02 -0.02 -0.04 2.12 2.10 1dfaA1 VAL 99 HG13 -0.02 0.01 0.02 -0.04 0.97 0.95 1dfaA1 VAL 99 HG23 0.05 0.00 -0.21 -0.04 0.95 0.76 1dfaA1 GLU 100 H -0.10 0.10 0.10 -0.55 8.60 8.15 1dfaA1 GLU 100 HA -0.08 -0.07 0.41 -0.75 4.29 3.80 1dfaA1 GLU 100 HB2 -0.12 0.10 -0.05 -0.04 2.09 1.98 1dfaA1 GLU 100 HB3 -0.08 0.04 0.01 -0.04 1.99 1.92 1dfaA1 GLU 100 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.19 1dfaA1 GLU 100 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.27 1dfaA1 TYR 101 H 0.09 0.02 0.08 -0.55 8.29 7.94 1dfaA1 TYR 101 HA -0.63 -0.04 0.12 -0.75 4.56 3.25 1dfaA1 TYR 101 HB2 -0.11 -0.03 0.13 -0.04 3.06 3.01 1dfaA1 TYR 101 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.89 1dfaA1 TYR 101 HD2 -0.07 -0.05 0.02 -0.04 7.15 7.00 1dfaA1 TYR 101 HE2 0.02 -0.01 0.01 -0.04 6.85 6.84 1dfaA1 PHE 102 H -0.54 0.17 0.14 -0.55 8.34 7.56 1dfaA1 PHE 102 HA -0.04 0.12 0.73 -0.75 4.62 4.68 1dfaA1 PHE 102 HB2 -0.08 0.04 0.05 -0.04 3.15 3.12 1dfaA1 PHE 102 HB3 -0.05 0.12 0.06 -0.04 3.06 3.15 1dfaA1 PHE 102 HD2 -0.21 0.02 0.01 -0.04 7.28 7.05 1dfaA1 PHE 102 HE2 -0.15 -0.10 0.02 -0.04 7.38 7.11 1dfaA1 PHE 102 HZ -0.07 -0.29 -0.12 -0.04 7.32 6.81 1dfaA1 GLU 103 H 0.12 0.16 0.16 -0.55 8.60 8.49 1dfaA1 GLU 103 HA 0.06 0.15 1.03 -0.75 4.29 4.77 1dfaA1 GLU 103 HB2 0.08 -0.03 -0.06 -0.04 2.09 2.04 1dfaA1 GLU 103 HB3 0.06 0.01 0.06 -0.04 1.99 2.07 1dfaA1 GLU 103 HG2 0.04 0.01 -0.47 -0.04 2.34 1.89 1dfaA1 GLU 103 HG3 0.06 0.06 -0.34 -0.04 2.34 2.07 1dfaA1 VAL 104 H 0.04 0.07 0.10 -0.55 8.24 7.90 1dfaA1 VAL 104 HA -0.02 0.34 0.88 -0.75 4.13 4.57 1dfaA1 VAL 104 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 1dfaA1 VAL 104 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1dfaA1 VAL 104 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 1dfaA1 ILE 105 H 0.00 0.53 0.27 -0.55 8.25 8.50 1dfaA1 ILE 105 HA 0.06 0.49 1.01 -0.75 4.18 4.99 1dfaA1 ILE 105 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1dfaA1 ILE 105 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 1dfaA1 ILE 105 HG13 0.03 -0.01 -0.23 -0.04 1.21 0.96 1dfaA1 ILE 105 HG23 0.10 -0.00 -0.15 -0.04 0.93 0.83 1dfaA1 ILE 105 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1dfaA1 THR 106 H 0.10 0.62 0.40 -0.55 8.28 8.85 1dfaA1 THR 106 HA 0.04 0.27 1.11 -0.75 4.39 5.05 1dfaA1 THR 106 HB 0.10 0.06 0.08 -0.04 4.32 4.51 1dfaA1 THR 106 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1dfaA1 PHE 107 H 0.21 0.52 0.37 -0.55 8.34 8.88 1dfaA1 PHE 107 HA 0.05 0.20 0.88 -0.75 4.62 5.00 1dfaA1 PHE 107 HB2 0.15 -0.05 0.22 -0.04 3.15 3.42 1dfaA1 PHE 107 HB3 0.25 0.01 -0.02 -0.04 3.06 3.25 1dfaA1 PHE 107 HD2 0.12 0.22 -0.23 -0.04 7.28 7.35 1dfaA1 PHE 107 HE2 0.13 -0.01 -0.14 -0.04 7.38 7.32 1dfaA1 PHE 107 HZ 0.14 -0.10 -0.33 -0.04 7.32 6.99 1dfaA1 GLU 108 H -0.02 0.57 0.38 -0.55 8.60 8.98 1dfaA1 GLU 108 HA 0.15 0.11 0.63 -0.75 4.29 4.43 1dfaA1 GLU 108 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 1dfaA1 GLU 108 HB3 0.11 0.06 -0.11 -0.04 1.99 2.01 1dfaA1 GLU 108 HG2 0.03 -0.03 -0.13 -0.04 2.34 2.17 1dfaA1 GLU 108 HG3 -0.04 0.06 -0.19 -0.04 2.34 2.13 1dfaA1 MET 109 H -0.31 0.35 0.17 -0.55 8.47 8.14 1dfaA1 MET 109 HA -0.50 0.08 0.52 -0.75 4.52 3.87 1dfaA1 MET 109 HB2 -0.23 -0.13 0.09 -0.04 2.15 1.85 1dfaA1 MET 109 HB3 -0.25 0.05 -0.13 -0.04 2.03 1.66 1dfaA1 MET 109 HG2 -1.05 -0.03 -0.06 -0.04 2.63 1.45 1dfaA1 MET 109 HG3 -0.35 -0.01 -0.04 -0.04 2.56 2.12 1dfaA1 MET 109 HE3 -0.72 -0.01 -0.13 -0.04 2.10 1.21 1dfaA1 GLY 110 H -0.25 0.70 0.43 -0.55 8.43 8.76 1dfaA1 GLY 110 HA2 -0.09 0.20 0.78 -0.51 4.01 4.38 1dfaA1 GLY 110 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 1dfaA1 GLN 111 H -0.05 0.20 0.17 -0.55 8.47 8.25 1dfaA1 GLN 111 HE21 -0.03 -0.02 -0.11 -0.04 6.97 6.76 1dfaA1 GLN 111 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.54 1dfaA1 GLN 111 HA -0.05 0.32 1.05 -0.75 4.36 4.93 1dfaA1 GLN 111 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.11 1dfaA1 GLN 111 HB3 -0.02 0.05 -0.14 -0.04 2.02 1.87 1dfaA1 GLN 111 HG2 -0.04 -0.06 -0.17 -0.04 2.40 2.09 1dfaA1 GLN 111 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.25 1dfaA1 LYS 112 H -0.03 0.68 0.21 -0.55 8.42 8.73 1dfaA1 LYS 112 HA -0.02 0.16 0.92 -0.75 4.32 4.63 1dfaA1 LYS 112 HB2 -0.03 0.00 -0.13 -0.04 1.87 1.66 1dfaA1 LYS 112 HB3 -0.01 -0.04 -0.11 -0.04 1.79 1.59 1dfaA1 LYS 112 HG2 -0.02 0.08 -0.05 -0.04 1.46 1.43 1dfaA1 LYS 112 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.41 1dfaA1 LYS 112 HD2 -0.02 0.11 0.08 -0.04 1.69 1.82 1dfaA1 LYS 112 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 1dfaA1 LYS 112 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1dfaA1 LYS 112 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1dfaA1 LYS 113 H -0.01 0.16 0.07 -0.55 8.42 8.09 1dfaA1 LYS 113 HA -0.00 0.13 0.73 -0.75 4.32 4.43 1dfaA1 LYS 113 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.92 1dfaA1 LYS 113 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 1dfaA1 LYS 113 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.33 1dfaA1 LYS 113 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1dfaA1 LYS 113 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 1dfaA1 LYS 113 HD3 0.00 0.18 -0.16 -0.04 1.68 1.66 1dfaA1 LYS 113 HE2 0.00 0.22 -0.21 -0.04 2.99 2.96 1dfaA1 LYS 113 HE3 -0.00 -0.01 -0.51 -0.04 2.99 2.43 1dfaA1 ALA 114 H -0.00 0.54 0.36 -0.55 8.40 8.75 1dfaA1 ALA 114 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1dfaA1 ALA 114 HB3 0.00 -0.07 0.14 -0.04 1.41 1.44 1dfaA1 PRO 115 HA 0.01 0.14 0.41 -0.51 4.44 4.48 1dfaA1 PRO 115 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1dfaA1 PRO 115 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1dfaA1 PRO 115 HG2 0.02 -0.05 0.09 -0.04 2.03 2.04 1dfaA1 PRO 115 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1dfaA1 PRO 115 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 1dfaA1 PRO 115 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 1dfaA1 ASP 116 H 0.01 0.04 -0.35 -0.55 8.40 7.55 1dfaA1 ASP 116 HA 0.01 0.12 0.35 -0.75 4.63 4.35 1dfaA1 ASP 116 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.59 1dfaA1 ASP 116 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1dfaA1 GLY 117 H 0.00 0.31 -0.42 -0.55 8.43 7.78 1dfaA1 GLY 117 HA2 0.00 0.07 0.22 -0.51 4.01 3.80 1dfaA1 GLY 117 HA3 0.00 0.18 0.86 -0.51 4.01 4.54 1dfaA1 ARG 118 H 0.00 -0.10 -0.04 -0.55 8.46 7.77 1dfaA1 ARG 118 HA 0.00 0.15 0.54 -0.75 4.34 4.27 1dfaA1 ARG 118 HB2 0.00 -0.05 0.07 -0.04 1.90 1.87 1dfaA1 ARG 118 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.70 1dfaA1 ARG 118 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 1dfaA1 ARG 118 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 1dfaA1 ARG 118 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 1dfaA1 ARG 118 HD3 0.00 0.03 -0.10 -0.04 3.22 3.11 1dfaA1 ILE 119 H -0.00 0.16 0.08 -0.55 8.25 7.94 1dfaA1 ILE 119 HA -0.00 0.23 0.94 -0.75 4.18 4.60 1dfaA1 ILE 119 HB -0.01 -0.00 0.15 -0.04 1.89 1.99 1dfaA1 ILE 119 HG12 -0.00 0.03 -0.01 -0.04 1.49 1.47 1dfaA1 ILE 119 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.12 1dfaA1 ILE 119 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1dfaA1 ILE 119 HD13 -0.00 -0.01 0.07 -0.04 0.88 0.90 1dfaA1 VAL 120 H -0.00 0.28 0.03 -0.55 8.24 8.00 1dfaA1 VAL 120 HA 0.00 0.05 0.48 -0.75 4.13 3.91 1dfaA1 VAL 120 HB 0.03 0.11 -0.05 -0.04 2.12 2.16 1dfaA1 VAL 120 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 1dfaA1 VAL 120 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 1dfaA1 GLU 121 H 0.01 0.12 0.22 -0.55 8.60 8.40 1dfaA1 GLU 121 HA -0.05 0.30 0.96 -0.75 4.29 4.74 1dfaA1 GLU 121 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 1dfaA1 GLU 121 HB3 0.01 -0.03 0.18 -0.04 1.99 2.11 1dfaA1 GLU 121 HG2 -0.11 0.02 -0.05 -0.04 2.34 2.16 1dfaA1 GLU 121 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.24 1dfaA1 LEU 122 H -0.14 0.79 0.37 -0.55 8.37 8.84 1dfaA1 LEU 122 HA -0.39 0.07 0.46 -0.75 4.35 3.74 1dfaA1 LEU 122 HB2 0.11 -0.05 0.07 -0.04 1.64 1.73 1dfaA1 LEU 122 HB3 0.12 0.09 -0.40 -0.04 1.64 1.41 1dfaA1 LEU 122 HG -0.06 0.13 -0.28 -0.04 1.64 1.39 1dfaA1 LEU 122 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 1dfaA1 LEU 122 HD23 -0.06 -0.00 -0.28 -0.04 0.89 0.50 1dfaA1 VAL 123 H -1.08 0.13 0.06 -0.55 8.24 6.80 1dfaA1 VAL 123 HA -0.64 0.16 0.52 -0.75 4.13 3.42 1dfaA1 VAL 123 HB -0.64 -0.01 0.05 -0.04 2.12 1.48 1dfaA1 VAL 123 HG13 -0.45 0.00 -0.19 -0.04 0.97 0.28 1dfaA1 VAL 123 HG23 -1.55 -0.01 -0.14 -0.04 0.95 -0.79 1dfaA1 LYS 124 H -0.30 0.76 0.40 -0.55 8.42 8.72 1dfaA1 LYS 124 HA -0.18 0.06 0.94 -0.75 4.32 4.39 1dfaA1 LYS 124 HB2 -0.09 0.10 -0.03 -0.04 1.87 1.81 1dfaA1 LYS 124 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.69 1dfaA1 LYS 124 HG2 -0.09 -0.02 -0.20 -0.04 1.46 1.11 1dfaA1 LYS 124 HG3 -0.17 0.03 -0.40 -0.04 1.46 0.89 1dfaA1 LYS 124 HD2 -0.08 -0.12 -0.23 -0.04 1.69 1.21 1dfaA1 LYS 124 HD3 -0.08 0.11 -0.08 -0.04 1.68 1.58 1dfaA1 LYS 124 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1dfaA1 LYS 124 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.79 1dfaA1 GLU 125 H -0.07 0.09 0.20 -0.55 8.60 8.27 1dfaA1 GLU 125 HA 0.25 0.28 0.74 -0.75 4.29 4.81 1dfaA1 GLU 125 HB2 0.13 -0.12 0.06 -0.04 2.09 2.12 1dfaA1 GLU 125 HB3 0.07 -0.06 0.16 -0.04 1.99 2.12 1dfaA1 GLU 125 HG2 0.19 0.08 -0.26 -0.04 2.34 2.31 1dfaA1 GLU 125 HG3 0.47 0.06 -0.09 -0.04 2.34 2.74 1dfaA1 VAL 126 H 0.16 0.81 0.45 -0.55 8.24 9.12 1dfaA1 VAL 126 HA 0.07 0.05 1.07 -0.75 4.13 4.57 1dfaA1 VAL 126 HB 0.09 0.04 0.12 -0.04 2.12 2.33 1dfaA1 VAL 126 HG13 0.11 0.03 -0.06 -0.04 0.97 1.02 1dfaA1 VAL 126 HG23 0.04 0.05 -0.23 -0.04 0.95 0.76 1dfaA1 SER 127 H 0.07 0.06 0.16 -0.55 8.46 8.21 1dfaA1 SER 127 HA 0.07 -0.01 0.37 -0.75 4.49 4.17 1dfaA1 SER 127 HB2 0.07 -0.09 0.19 -0.04 3.95 4.08 1dfaA1 SER 127 HB3 0.06 0.01 0.17 -0.04 3.93 4.12 1dfaA1 LYS 128 H 0.09 -0.04 0.11 -0.55 8.42 8.03 1dfaA1 LYS 128 HA 0.08 -0.01 0.43 -0.75 4.32 4.06 1dfaA1 LYS 128 HB2 0.14 0.01 0.07 -0.04 1.87 2.05 1dfaA1 LYS 128 HB3 0.16 -0.08 0.22 -0.04 1.79 2.04 1dfaA1 LYS 128 HG2 0.10 -0.11 0.16 -0.04 1.46 1.57 1dfaA1 LYS 128 HG3 0.12 -0.05 0.08 -0.04 1.46 1.58 1dfaA1 LYS 128 HD2 0.35 -0.01 0.02 -0.04 1.69 2.01 1dfaA1 LYS 128 HD3 0.28 0.09 0.07 -0.04 1.68 2.07 1dfaA1 LYS 128 HE2 0.55 -0.05 -0.11 -0.04 2.99 3.34 1dfaA1 LYS 128 HE3 0.17 -0.03 -0.39 -0.04 2.99 2.70 1dfaA1 SER 129 H 0.11 0.03 0.14 -0.55 8.46 8.19 1dfaA1 SER 129 HA 0.09 0.21 0.49 -0.75 4.49 4.52 1dfaA1 SER 129 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 1dfaA1 SER 129 HB3 0.09 -0.07 0.16 -0.04 3.93 4.07 1dfaA1 TYR 130 H 0.13 0.41 0.21 -0.55 8.29 8.49 1dfaA1 TYR 130 HA 0.03 0.10 0.76 -0.75 4.56 4.70 1dfaA1 TYR 130 HB2 0.03 -0.04 -0.23 -0.04 3.06 2.79 1dfaA1 TYR 130 HB3 0.02 0.06 -0.02 -0.04 2.98 3.01 1dfaA1 TYR 130 HD2 0.02 0.05 -0.02 -0.04 7.15 7.15 1dfaA1 TYR 130 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1dfaA1 PRO 131 HA -0.15 0.11 0.39 -0.51 4.44 4.28 1dfaA1 PRO 131 HB2 -0.16 -0.06 0.10 -0.04 2.28 2.12 1dfaA1 PRO 131 HB3 -0.09 0.05 0.06 -0.04 2.02 1.99 1dfaA1 PRO 131 HG2 -0.42 -0.07 0.13 -0.04 2.03 1.63 1dfaA1 PRO 131 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 1dfaA1 PRO 131 HD2 0.14 0.13 0.18 -0.04 3.68 4.09 1dfaA1 PRO 131 HD3 0.02 0.15 0.03 -0.04 3.65 3.80 1dfaA1 ILE 132 H -0.41 0.05 0.04 -0.55 8.25 7.38 1dfaA1 ILE 132 HA -0.17 -0.09 0.35 -0.75 4.18 3.52 1dfaA1 SER 133 H -0.10 -0.05 -0.05 -0.55 8.46 7.72 1dfaA1 SER 133 HA -0.05 -0.15 0.38 -0.75 4.49 3.91 1dfaA1 GLU 134 H -0.04 -0.02 0.01 -0.55 8.60 8.01 1dfaA1 GLU 134 HA -0.04 0.38 0.66 -0.75 4.29 4.54 1dfaA1 LYS 152 H -0.12 0.18 0.13 -0.55 8.42 8.06 1dfaA1 LYS 152 HA -0.21 -0.10 0.26 -0.75 4.32 3.50 1dfaA1 LYS 152 HB2 -0.17 -0.02 0.09 -0.04 1.87 1.73 1dfaA1 LYS 152 HB3 -0.25 0.08 0.04 -0.04 1.79 1.62 1dfaA1 LYS 152 HG2 -0.85 -0.22 0.02 -0.04 1.46 0.36 1dfaA1 LYS 152 HG3 -0.40 -0.01 0.04 -0.04 1.46 1.04 1dfaA1 LYS 152 HD2 -0.28 0.26 -0.07 -0.04 1.69 1.56 1dfaA1 LYS 152 HD3 -0.29 -0.03 -0.08 -0.04 1.68 1.24 1dfaA1 LYS 152 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1dfaA1 LYS 152 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.82 1dfaA1 ALA 153 H -0.30 0.12 0.12 -0.55 8.40 7.79 1dfaA1 ALA 153 HA -0.12 0.22 0.86 -0.75 4.34 4.55 1dfaA1 ALA 153 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1dfaA1 TYR 154 H -0.58 0.05 -0.07 -0.55 8.29 7.14 1dfaA1 TYR 154 HA -0.09 0.06 0.81 -0.75 4.56 4.59 1dfaA1 TYR 154 HB2 0.13 0.13 0.09 -0.04 3.06 3.37 1dfaA1 TYR 154 HB3 0.11 0.01 -0.11 -0.04 2.98 2.95 1dfaA1 TYR 154 HD2 0.08 0.07 -0.47 -0.04 7.15 6.79 1dfaA1 TYR 154 HE2 0.05 -0.00 -0.09 -0.04 6.85 6.76 1dfaA1 PHE 155 H 0.39 0.79 0.31 -0.55 8.34 9.27 1dfaA1 PHE 155 HA 0.09 0.12 0.75 -0.75 4.62 4.83 1dfaA1 PHE 155 HB2 0.04 0.00 0.10 -0.04 3.15 3.25 1dfaA1 PHE 155 HB3 -0.18 -0.01 -0.08 -0.04 3.06 2.74 1dfaA1 PHE 155 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.11 1dfaA1 PHE 155 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 1dfaA1 PHE 155 HZ -0.03 0.19 0.08 -0.04 7.32 7.51 1dfaA1 GLU 156 H 0.36 0.21 0.05 -0.55 8.60 8.68 1dfaA1 GLU 156 HA 0.29 0.22 0.77 -0.75 4.29 4.82 1dfaA1 GLU 156 HB2 0.37 -0.02 -0.01 -0.04 2.09 2.39 1dfaA1 GLU 156 HB3 0.22 -0.03 0.17 -0.04 1.99 2.30 1dfaA1 GLU 156 HG2 0.14 -0.04 -0.03 -0.04 2.34 2.36 1dfaA1 GLU 156 HG3 0.13 0.10 -0.12 -0.04 2.34 2.41 1dfaA1 TRP 157 H 0.20 0.65 0.17 -0.55 7.97 8.44 1dfaA1 TRP 157 HE1 0.02 0.00 -0.36 -0.04 10.20 9.82 1dfaA1 TRP 157 HA -0.01 0.13 0.67 -0.75 4.62 4.66 1dfaA1 TRP 157 HB2 -0.05 -0.07 0.12 -0.04 3.23 3.19 1dfaA1 TRP 157 HB3 0.01 0.06 -0.30 -0.04 3.23 2.95 1dfaA1 TRP 157 HD1 0.08 -0.04 -0.58 -0.04 7.22 6.64 1dfaA1 TRP 157 HE3 -0.08 0.16 -0.02 -0.04 7.59 7.60 1dfaA1 TRP 157 HZ2 -0.05 0.07 -0.15 -0.04 7.44 7.27 1dfaA1 TRP 157 HZ3 -0.08 0.09 0.02 -0.04 7.13 7.12 1dfaA1 TRP 157 HH2 -0.07 0.04 -0.07 -0.04 7.19 7.05 1dfaA1 THR 158 H 0.22 0.20 0.17 -0.55 8.28 8.32 1dfaA1 THR 158 HA -0.42 0.28 0.96 -0.75 4.39 4.45 1dfaA1 THR 158 HB -0.14 -0.07 -0.14 -0.04 4.32 3.93 1dfaA1 THR 158 HG23 -0.20 -0.03 -0.19 -0.04 1.22 0.77 1dfaA1 ILE 159 H -0.36 0.56 0.23 -0.55 8.25 8.14 1dfaA1 ILE 159 HA -0.11 0.13 0.80 -0.75 4.18 4.24 1dfaA1 ILE 159 HB -0.47 0.04 -0.21 -0.04 1.89 1.21 1dfaA1 ILE 159 HG12 -0.10 0.15 -0.33 -0.04 1.49 1.17 1dfaA1 ILE 159 HG13 -0.03 -0.08 0.02 -0.04 1.21 1.08 1dfaA1 ILE 159 HG23 -0.30 0.00 -0.16 -0.04 0.93 0.42 1dfaA1 ILE 159 HD13 0.06 0.03 -0.31 -0.04 0.88 0.62 1dfaA1 GLU 160 H -0.10 0.12 0.09 -0.55 8.60 8.17 1dfaA1 GLU 160 HA -0.15 0.50 0.50 -0.75 4.29 4.39 1dfaA1 GLU 160 HB2 -0.07 -0.08 0.08 -0.04 2.09 1.98 1dfaA1 GLU 160 HB3 -0.09 0.06 0.01 -0.04 1.99 1.92 1dfaA1 GLU 160 HG2 -0.12 0.19 -0.26 -0.04 2.34 2.11 1dfaA1 GLU 160 HG3 -0.09 -0.03 -0.05 -0.04 2.34 2.13 1dfaA1 ALA 161 H -0.12 0.57 0.21 -0.55 8.40 8.51 1dfaA1 ALA 161 HA -0.21 0.05 0.28 -0.75 4.34 3.70 1dfaA1 ALA 161 HB3 -0.34 0.00 0.01 -0.04 1.41 1.04 1dfaA1 ARG 162 H -0.22 0.56 -0.04 -0.55 8.46 8.22 1dfaA1 ARG 162 HA -0.22 0.05 0.33 -0.75 4.34 3.74 1dfaA1 ARG 162 HB2 0.04 -0.01 0.06 -0.04 1.90 1.94 1dfaA1 ARG 162 HB3 0.06 -0.06 0.08 -0.04 1.80 1.83 1dfaA1 ARG 162 HG2 -0.06 0.32 -0.00 -0.04 1.67 1.88 1dfaA1 ARG 162 HG3 -0.04 0.00 -0.22 -0.04 1.67 1.37 1dfaA1 ARG 162 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 1dfaA1 ARG 162 HD3 0.03 -0.06 -0.13 -0.04 3.22 3.02 1dfaA1 ASP 163 H -0.12 0.49 -0.68 -0.55 8.40 7.55 1dfaA1 ASP 163 HA -0.02 0.17 0.94 -0.75 4.63 4.97 1dfaA1 ASP 163 HB2 -0.05 0.19 0.07 -0.04 2.71 2.88 1dfaA1 ASP 163 HB3 0.00 -0.02 0.04 -0.04 2.70 2.69 1dfaA1 LEU 164 H -0.07 0.45 -0.12 -0.55 8.37 8.08 1dfaA1 LEU 164 HA 0.02 0.06 0.34 -0.75 4.35 4.01 1dfaA1 LEU 164 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1dfaA1 LEU 164 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1dfaA1 LEU 164 HG 0.17 0.00 -0.05 -0.04 1.64 1.72 1dfaA1 LEU 164 HD13 0.08 0.00 -0.07 -0.04 0.93 0.91 1dfaA1 LEU 164 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1dfaA1 SER 165 H 0.00 0.13 -0.37 -0.55 8.46 7.68 1dfaA1 SER 165 HA 0.02 0.11 0.28 -0.75 4.49 4.14 1dfaA1 SER 165 HB2 0.03 0.00 0.07 -0.04 3.95 4.02 1dfaA1 SER 165 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 1dfaA1 LEU 166 H 0.02 0.39 -0.49 -0.55 8.37 7.74 1dfaA1 LEU 166 HA 0.01 0.08 0.53 -0.75 4.35 4.21 1dfaA1 LEU 166 HB2 0.02 0.04 -0.14 -0.04 1.64 1.52 1dfaA1 LEU 166 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 1dfaA1 LEU 166 HG 0.01 0.15 0.06 -0.04 1.64 1.82 1dfaA1 LEU 166 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1dfaA1 LEU 166 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 1dfaA1 LEU 167 H 0.02 0.35 -0.23 -0.55 8.37 7.97 1dfaA1 LEU 167 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 1dfaA1 LEU 167 HB2 0.03 0.26 0.14 -0.04 1.64 2.03 1dfaA1 LEU 167 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 1dfaA1 LEU 167 HG 0.11 0.01 0.04 -0.04 1.64 1.76 1dfaA1 LEU 167 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.97 1dfaA1 LEU 167 HD23 0.11 -0.04 -0.02 -0.04 0.89 0.91 1dfaA1 GLY 168 H -0.05 0.10 0.20 -0.55 8.43 8.13 1dfaA1 GLY 168 HA2 -0.04 0.18 0.62 -0.51 4.01 4.25 1dfaA1 GLY 168 HA3 -0.06 -0.03 0.36 -0.51 4.01 3.77 1dfaA1 SER 169 H -0.08 0.17 0.14 -0.55 8.46 8.15 1dfaA1 SER 169 HA -0.00 0.14 0.26 -0.75 4.49 4.13 1dfaA1 SER 169 HB2 -0.09 0.03 0.17 -0.04 3.95 4.02 1dfaA1 SER 169 HB3 -0.21 -0.04 0.09 -0.04 3.93 3.72 1dfaA1 HIS 170 H -0.15 0.05 -0.18 -0.55 8.41 7.59 1dfaA1 HIS 170 HA 0.10 0.13 0.42 -0.75 4.63 4.53 1dfaA1 HIS 170 HB2 0.23 -0.07 0.06 -0.04 3.26 3.43 1dfaA1 HIS 170 HB3 0.36 0.09 -0.08 -0.04 3.20 3.53 1dfaA1 HIS 170 HD2 0.06 0.02 -0.18 -0.04 6.97 6.83 1dfaA1 HIS 170 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1dfaA1 VAL 171 H 0.03 0.04 -0.11 -0.55 8.24 7.65 1dfaA1 VAL 171 HA -0.27 0.09 0.30 -0.75 4.13 3.50 1dfaA1 VAL 171 HB -0.17 -0.01 0.10 -0.04 2.12 2.00 1dfaA1 VAL 171 HG13 -0.17 0.08 -0.13 -0.04 0.97 0.71 1dfaA1 VAL 171 HG23 -0.98 -0.01 -0.17 -0.04 0.95 -0.25 1dfaA1 ARG 172 H 0.03 0.45 -0.49 -0.55 8.46 7.90 1dfaA1 ARG 172 HA 0.06 0.01 0.21 -0.75 4.34 3.87 1dfaA1 ARG 172 HB2 0.02 -0.05 -0.15 -0.04 1.90 1.68 1dfaA1 ARG 172 HB3 0.02 0.09 -0.11 -0.04 1.80 1.76 1dfaA1 ARG 172 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1dfaA1 ARG 172 HG3 -0.02 0.02 -0.24 -0.04 1.67 1.38 1dfaA1 ARG 172 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.22 1dfaA1 ARG 172 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 1dfaA1 LYS 173 H 0.09 0.44 -0.01 -0.55 8.42 8.38 1dfaA1 LYS 173 HA -0.00 0.07 0.52 -0.75 4.32 4.16 1dfaA1 LYS 173 HB2 0.08 0.04 0.18 -0.04 1.87 2.14 1dfaA1 LYS 173 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 1dfaA1 LYS 173 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1dfaA1 LYS 173 HG3 0.05 0.13 0.09 -0.04 1.46 1.68 1dfaA1 LYS 173 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.63 1dfaA1 LYS 173 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1dfaA1 LYS 173 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1dfaA1 LYS 173 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1dfaA1 ALA 174 H 0.17 0.35 -0.29 -0.55 8.40 8.08 1dfaA1 ALA 174 HA 0.27 0.01 0.47 -0.75 4.34 4.34 1dfaA1 ALA 174 HB3 0.35 -0.01 0.08 -0.04 1.41 1.79 1dfaA1 THR 175 H 0.22 0.21 -0.28 -0.55 8.28 7.87 1dfaA1 THR 175 HA 0.29 0.25 0.86 -0.75 4.39 5.04 1dfaA1 THR 175 HB 0.11 0.05 0.09 -0.04 4.32 4.53 1dfaA1 THR 175 HG23 0.09 -0.03 -0.11 -0.04 1.22 1.13 1dfaA1 TYR 176 H -0.16 0.47 0.42 -0.55 8.29 8.47 1dfaA1 TYR 176 HA 0.07 0.09 0.86 -0.75 4.56 4.83 1dfaA1 TYR 176 HB2 -0.45 0.01 0.02 -0.04 3.06 2.60 1dfaA1 TYR 176 HB3 -0.80 0.07 -0.31 -0.04 2.98 1.91 1dfaA1 TYR 176 HD2 -0.10 0.20 -0.02 -0.04 7.15 7.19 1dfaA1 TYR 176 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 1dfaA1 GLN 177 H -0.33 0.51 0.35 -0.55 8.47 8.45 1dfaA1 GLN 177 HE21 -1.71 0.01 -0.11 -0.04 6.97 5.11 1dfaA1 GLN 177 HE22 -0.45 -0.05 -0.09 -0.04 7.69 7.06 1dfaA1 GLN 177 HA -0.32 0.27 0.97 -0.75 4.36 4.52 1dfaA1 GLN 177 HB2 -1.26 0.01 0.08 -0.04 2.15 0.93 1dfaA1 GLN 177 HB3 -0.33 0.02 0.18 -0.04 2.02 1.85 1dfaA1 GLN 177 HG2 -0.37 0.29 0.09 -0.04 2.40 2.37 1dfaA1 GLN 177 HG3 -0.88 -0.07 -0.12 -0.04 2.39 1.28 1dfaA1 THR 178 H -0.04 0.21 0.24 -0.55 8.28 8.15 1dfaA1 THR 178 HA 0.21 0.27 1.07 -0.75 4.39 5.19 1dfaA1 THR 178 HB 0.00 0.07 -0.08 -0.04 4.32 4.28 1dfaA1 THR 178 HG23 -0.01 -0.03 -0.38 -0.04 1.22 0.76 1dfaA1 TYR 179 H 0.02 0.84 0.37 -0.55 8.29 8.96 1dfaA1 TYR 179 HA 0.08 0.08 0.80 -0.75 4.56 4.76 1dfaA1 TYR 179 HB2 0.00 0.11 -0.08 -0.04 3.06 3.04 1dfaA1 TYR 179 HB3 0.04 -0.09 -0.14 -0.04 2.98 2.75 1dfaA1 TYR 179 HD2 0.08 0.08 -0.23 -0.04 7.15 7.04 1dfaA1 TYR 179 HE2 0.03 0.06 -0.03 -0.04 6.85 6.87 1dfaA1 ALA 180 H 0.14 0.45 0.22 -0.55 8.40 8.67 1dfaA1 ALA 180 HA -0.01 0.12 1.00 -0.75 4.34 4.69 1dfaA1 ALA 180 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1dfaA1 PRO 181 HA 0.10 0.19 0.46 -0.51 4.44 4.68 1dfaA1 PRO 181 HB2 0.06 0.08 -0.16 -0.04 2.28 2.22 1dfaA1 PRO 181 HB3 0.06 0.02 -0.17 -0.04 2.02 1.88 1dfaA1 PRO 181 HG2 0.04 -0.05 0.02 -0.04 2.03 2.00 1dfaA1 PRO 181 HG3 0.03 0.15 -0.10 -0.04 2.03 2.07 1dfaA1 PRO 181 HD2 0.02 -0.01 0.15 -0.04 3.68 3.79 1dfaA1 PRO 181 HD3 -0.01 0.27 -0.05 -0.04 3.65 3.82 1dfaA1 ILE 182 H 0.07 0.48 0.34 -0.55 8.25 8.59 1dfaA1 ILE 182 HA 0.07 0.05 0.95 -0.75 4.18 4.49 1dfaA1 ILE 182 HB 0.06 0.19 0.37 -0.04 1.89 2.46 1dfaA1 ILE 182 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 1dfaA1 ILE 182 HG13 0.05 -0.00 0.09 -0.04 1.21 1.31 1dfaA1 ILE 182 HG23 0.12 -0.03 0.04 -0.04 0.93 1.02 1dfaA1 ILE 182 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 1dfaA1 LEU 183 H 0.07 0.33 -0.02 -0.55 8.37 8.20 1dfaA1 LEU 183 HA 0.04 0.10 0.41 -0.75 4.35 4.15 1dfaA1 LEU 183 HB2 0.05 0.02 -0.11 -0.04 1.64 1.57 1dfaA1 LEU 183 HB3 0.03 -0.06 0.11 -0.04 1.64 1.67 1dfaA1 LEU 183 HG 0.04 0.18 -0.06 -0.04 1.64 1.76 1dfaA1 LEU 183 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1dfaA1 LEU 183 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 1dfaA1 TYR 184 H 0.18 -0.00 -0.35 -0.55 8.29 7.57 1dfaA1 TYR 184 HA 0.02 0.06 0.58 -0.75 4.56 4.46 1dfaA1 TYR 184 HB2 0.02 0.04 0.10 -0.04 3.06 3.19 1dfaA1 TYR 184 HB3 0.02 -0.03 0.01 -0.04 2.98 2.95 1dfaA1 TYR 184 HD2 0.02 0.06 -0.08 -0.04 7.15 7.12 1dfaA1 TYR 184 HE2 0.03 -0.03 -0.11 -0.04 6.85 6.70 1dfaA1 GLU 185 H -0.77 0.10 0.16 -0.55 8.60 7.54 1dfaA1 GLU 185 HA -0.23 0.52 0.86 -0.75 4.29 4.68 1dfaA1 GLU 185 HB2 -0.17 -0.08 0.09 -0.04 2.09 1.89 1dfaA1 GLU 185 HB3 -0.10 -0.10 -0.15 -0.04 1.99 1.60 1dfaA1 GLU 185 HG2 -0.05 0.25 -0.14 -0.04 2.34 2.36 1dfaA1 GLU 185 HG3 -0.08 0.11 -0.61 -0.04 2.34 1.72 1dfaA1 ASN 186 H -0.07 0.46 0.43 -0.55 8.53 8.80 1dfaA1 ASN 186 HD21 0.29 0.21 0.02 -0.04 7.03 7.50 1dfaA1 ASN 186 HD22 0.21 -0.09 -0.09 -0.04 7.74 7.73 1dfaA1 ASN 186 HA -0.04 0.18 0.67 -0.75 4.76 4.81 1dfaA1 ASN 186 HB2 0.15 -0.01 0.01 -0.04 2.88 2.99 1dfaA1 ASN 186 HB3 0.15 -0.41 0.25 -0.04 2.79 2.74 1dfaA1 ASP 187 H 0.13 0.13 0.19 -0.55 8.40 8.30 1dfaA1 ASP 187 HA 0.19 0.08 0.64 -0.75 4.63 4.79 1dfaA1 ASP 187 HB2 0.11 0.18 -0.24 -0.04 2.71 2.72 1dfaA1 ASP 187 HB3 0.12 0.05 0.01 -0.04 2.70 2.84 1dfaA1 HIS 188 H 0.25 0.11 0.14 -0.55 8.41 8.36 1dfaA1 HIS 188 HA -0.01 0.10 0.28 -0.75 4.63 4.24 1dfaA1 HIS 188 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 1dfaA1 HIS 188 HB3 0.14 -0.00 0.03 -0.04 3.20 3.33 1dfaA1 HIS 188 HD2 -0.14 0.00 0.01 -0.04 6.97 6.80 1dfaA1 HIS 188 HE1 -0.73 0.07 -0.02 -0.04 7.75 7.03 1dfaA1 PHE 189 H 0.42 -0.08 -0.67 -0.55 8.34 7.46 1dfaA1 PHE 189 HA 0.23 0.20 0.52 -0.75 4.62 4.81 1dfaA1 PHE 189 HB2 0.31 -0.03 0.02 -0.04 3.15 3.41 1dfaA1 PHE 189 HB3 0.22 -0.07 0.08 -0.04 3.06 3.25 1dfaA1 PHE 189 HD2 0.34 -0.01 -0.13 -0.04 7.28 7.44 1dfaA1 PHE 189 HE2 0.21 0.01 -0.02 -0.04 7.38 7.53 1dfaA1 PHE 189 HZ 0.09 -0.03 -0.12 -0.04 7.32 7.22 1dfaA1 PHE 190 H 0.45 0.04 0.01 -0.55 8.34 8.29 1dfaA1 PHE 190 HA 0.19 0.15 0.27 -0.75 4.62 4.48 1dfaA1 PHE 190 HB2 0.16 -0.04 0.09 -0.04 3.15 3.32 1dfaA1 PHE 190 HB3 0.12 0.01 0.12 -0.04 3.06 3.26 1dfaA1 PHE 190 HD2 0.07 0.04 -0.01 -0.04 7.28 7.34 1dfaA1 PHE 190 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1dfaA1 PHE 190 HZ 0.02 0.01 0.01 -0.04 7.32 7.33 1dfaA1 ASP 191 H 0.02 0.51 -0.23 -0.55 8.40 8.16 1dfaA1 ASP 191 HA -0.41 0.06 0.50 -0.75 4.63 4.02 1dfaA1 ASP 191 HB2 -0.10 0.02 -0.10 -0.04 2.71 2.49 1dfaA1 ASP 191 HB3 -0.15 -0.01 0.03 -0.04 2.70 2.53 1dfaA1 TYR 192 H -0.01 0.29 -0.75 -0.55 8.29 7.28 1dfaA1 TYR 192 HA -0.20 0.02 0.61 -0.75 4.56 4.24 1dfaA1 TYR 192 HB2 -0.28 0.08 0.10 -0.04 3.06 2.92 1dfaA1 TYR 192 HB3 -0.29 0.28 0.30 -0.04 2.98 3.23 1dfaA1 TYR 192 HD2 -0.23 0.04 -0.09 -0.04 7.15 6.83 1dfaA1 TYR 192 HE2 -0.12 0.00 -0.12 -0.04 6.85 6.57 1dfaA1 MET 193 H -0.20 0.26 -0.19 -0.55 8.47 7.79 1dfaA1 MET 193 HA 0.01 0.11 0.38 -0.75 4.52 4.27 1dfaA1 MET 193 HB2 -0.03 0.00 -0.09 -0.04 2.15 1.99 1dfaA1 MET 193 HB3 -0.14 0.05 0.01 -0.04 2.03 1.91 1dfaA1 MET 193 HG2 -0.12 -0.05 0.00 -0.04 2.63 2.42 1dfaA1 MET 193 HG3 -0.07 0.02 -0.05 -0.04 2.56 2.42 1dfaA1 MET 193 HE3 -0.23 -0.02 0.07 -0.04 2.10 1.88 1dfaA1 GLN 194 H -0.25 0.05 -0.17 -0.55 8.47 7.56 1dfaA1 GLN 194 HE21 -0.05 0.02 0.00 -0.04 6.97 6.91 1dfaA1 GLN 194 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.53 1dfaA1 GLN 194 HA -0.18 -0.01 0.13 -0.75 4.36 3.54 1dfaA1 GLN 194 HB2 0.05 -0.01 -0.22 -0.04 2.15 1.93 1dfaA1 GLN 194 HB3 0.09 0.27 0.08 -0.04 2.02 2.42 1dfaA1 GLN 194 HG2 0.12 0.29 0.12 -0.04 2.40 2.89 1dfaA1 GLN 194 HG3 0.03 -0.07 0.11 -0.04 2.39 2.42 1dfaA1 LEU 200 H 0.04 0.12 0.12 -0.55 8.37 8.11 1dfaA1 LEU 200 HA 0.18 -0.05 0.15 -0.75 4.35 3.88 1dfaA1 LEU 200 HB2 0.11 -0.27 0.16 -0.04 1.64 1.60 1dfaA1 LEU 200 HB3 0.14 0.00 0.09 -0.04 1.64 1.84 1dfaA1 LEU 200 HG 0.02 0.08 -0.02 -0.04 1.64 1.68 1dfaA1 LEU 200 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1dfaA1 LEU 200 HD23 0.04 0.00 0.05 -0.04 0.89 0.94 1dfaA1 THR 201 H -0.14 0.08 0.04 -0.55 8.28 7.72 1dfaA1 THR 201 HA -0.24 -0.02 0.30 -0.75 4.39 3.68 1dfaA1 THR 201 HB -0.27 0.01 -0.06 -0.04 4.32 3.96 1dfaA1 THR 201 HG23 -1.23 0.01 0.06 -0.04 1.22 0.02 1dfaA1 ILE 202 H -0.09 0.04 -0.11 -0.55 8.25 7.55 1dfaA1 ILE 202 HA -0.04 -0.02 0.59 -0.75 4.18 3.96 1dfaA1 ILE 202 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1dfaA1 ILE 202 HG12 -0.06 -0.05 0.03 -0.04 1.49 1.37 1dfaA1 ILE 202 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 1dfaA1 ILE 202 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1dfaA1 ILE 202 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1dfaA1 GLU 203 H -0.02 0.01 0.16 -0.55 8.60 8.20 1dfaA1 GLU 203 HA -0.02 -0.06 0.37 -0.75 4.29 3.82 1dfaA1 GLU 203 HB2 -0.00 0.27 0.48 -0.04 2.09 2.80 1dfaA1 GLU 203 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1dfaA1 GLU 203 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1dfaA1 GLU 203 HG3 -0.01 -0.18 -0.59 -0.04 2.34 1.52 1dfaA1 GLY 204 H -0.03 -0.10 0.08 -0.55 8.43 7.84 1dfaA1 GLY 204 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 1dfaA1 GLY 204 HA3 0.04 0.35 0.57 -0.51 4.01 4.47 1dfaA1 PRO 205 HA 0.24 0.06 0.36 -0.51 4.44 4.59 1dfaA1 PRO 205 HB2 0.04 -0.00 0.01 -0.04 2.28 2.28 1dfaA1 PRO 205 HB3 0.19 -0.00 0.04 -0.04 2.02 2.21 1dfaA1 PRO 205 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1dfaA1 PRO 205 HG3 0.26 0.09 0.03 -0.04 2.03 2.38 1dfaA1 PRO 205 HD2 0.01 0.34 0.14 -0.04 3.68 4.13 1dfaA1 PRO 205 HD3 0.07 0.31 -0.04 -0.04 3.65 3.95 1dfaA1 LYS 206 H -0.01 0.10 -0.49 -0.55 8.42 7.47 1dfaA1 LYS 206 HA 0.02 0.05 0.33 -0.75 4.32 3.96 1dfaA1 LYS 206 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 1dfaA1 LYS 206 HB3 -0.11 -0.03 0.10 -0.04 1.79 1.72 1dfaA1 LYS 206 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 1dfaA1 LYS 206 HG3 0.09 -0.00 -0.00 -0.04 1.46 1.50 1dfaA1 LYS 206 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1dfaA1 LYS 206 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1dfaA1 LYS 206 HE2 0.11 0.06 -0.00 -0.04 2.99 3.12 1dfaA1 LYS 206 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.03 1dfaA1 VAL 207 H -0.17 0.37 -0.03 -0.55 8.24 7.85 1dfaA1 VAL 207 HA -0.34 0.04 0.33 -0.75 4.13 3.41 1dfaA1 VAL 207 HB -0.41 0.00 0.02 -0.04 2.12 1.70 1dfaA1 VAL 207 HG13 -1.13 -0.01 0.04 -0.04 0.97 -0.16 1dfaA1 VAL 207 HG23 -0.09 0.12 -0.07 -0.04 0.95 0.87 1dfaA1 LEU 208 H 0.08 0.26 -0.24 -0.55 8.37 7.92 1dfaA1 LEU 208 HA 0.14 0.09 0.56 -0.75 4.35 4.38 1dfaA1 LEU 208 HB2 0.15 0.06 0.03 -0.04 1.64 1.84 1dfaA1 LEU 208 HB3 0.29 0.03 0.09 -0.04 1.64 2.00 1dfaA1 LEU 208 HG 0.25 -0.03 -0.28 -0.04 1.64 1.54 1dfaA1 LEU 208 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1dfaA1 LEU 208 HD23 0.10 0.02 -0.01 -0.04 0.89 0.95 1dfaA1 ALA 209 H 0.15 0.56 0.04 -0.55 8.40 8.61 1dfaA1 ALA 209 HA 0.19 0.02 0.38 -0.75 4.34 4.18 1dfaA1 ALA 209 HB3 -0.15 0.04 0.08 -0.04 1.41 1.33 1dfaA1 TYR 210 H 0.21 0.48 -0.30 -0.55 8.29 8.13 1dfaA1 TYR 210 HA -0.01 0.17 0.49 -0.75 4.56 4.46 1dfaA1 TYR 210 HB2 0.20 0.08 0.06 -0.04 3.06 3.37 1dfaA1 TYR 210 HB3 0.29 0.04 0.08 -0.04 2.98 3.35 1dfaA1 TYR 210 HD2 0.09 0.09 -0.14 -0.04 7.15 7.15 1dfaA1 TYR 210 HE2 -0.16 -0.03 -0.12 -0.04 6.85 6.50 1dfaA1 LEU 211 H 0.22 0.47 -0.24 -0.55 8.37 8.28 1dfaA1 LEU 211 HA -0.16 -0.01 0.51 -0.75 4.35 3.93 1dfaA1 LEU 211 HB2 0.13 0.09 0.19 -0.04 1.64 2.01 1dfaA1 LEU 211 HB3 0.11 -0.10 0.07 -0.04 1.64 1.68 1dfaA1 LEU 211 HG 0.33 0.36 0.12 -0.04 1.64 2.41 1dfaA1 LEU 211 HD13 0.18 -0.04 -0.15 -0.04 0.93 0.88 1dfaA1 LEU 211 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.84 1dfaA1 LEU 212 H 0.03 0.41 -0.46 -0.55 8.37 7.80 1dfaA1 LEU 212 HA 0.04 0.06 0.58 -0.75 4.35 4.28 1dfaA1 LEU 212 HB2 0.09 0.11 0.15 -0.04 1.64 1.95 1dfaA1 LEU 212 HB3 -0.46 -0.02 -0.00 -0.04 1.64 1.12 1dfaA1 LEU 212 HG 0.00 0.21 -0.07 -0.04 1.64 1.74 1dfaA1 LEU 212 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.57 1dfaA1 LEU 212 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.43 1dfaA1 GLY 213 H -0.22 0.48 -0.01 -0.55 8.43 8.14 1dfaA1 GLY 213 HA2 -0.85 0.05 0.44 -0.51 4.01 3.14 1dfaA1 GLY 213 HA3 -1.07 0.31 0.41 -0.51 4.01 3.15 1dfaA1 LEU 214 H -0.35 0.36 -0.39 -0.55 8.37 7.44 1dfaA1 LEU 214 HA -0.32 0.18 0.30 -0.75 4.35 3.77 1dfaA1 LEU 214 HB2 -0.66 0.19 0.13 -0.04 1.64 1.27 1dfaA1 LEU 214 HB3 -0.59 0.09 0.03 -0.04 1.64 1.13 1dfaA1 LEU 214 HG -0.61 -0.08 -0.04 -0.04 1.64 0.86 1dfaA1 LEU 214 HD13 -0.27 -0.01 0.05 -0.04 0.93 0.66 1dfaA1 LEU 214 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.47 1dfaA1 TRP 215 H 0.18 0.26 -0.61 -0.55 7.97 7.25 1dfaA1 TRP 215 HE1 0.15 0.49 0.06 -0.04 10.20 10.87 1dfaA1 TRP 215 HA 0.47 -0.04 0.52 -0.75 4.62 4.82 1dfaA1 TRP 215 HB2 0.59 0.07 0.08 -0.04 3.23 3.93 1dfaA1 TRP 215 HB3 0.14 0.14 0.12 -0.04 3.23 3.59 1dfaA1 TRP 215 HD1 -0.18 -0.10 -0.05 -0.04 7.22 6.85 1dfaA1 TRP 215 HE3 0.10 0.07 -0.13 -0.04 7.59 7.58 1dfaA1 TRP 215 HZ2 0.42 0.11 -0.11 -0.04 7.44 7.82 1dfaA1 TRP 215 HZ3 0.09 0.22 0.02 -0.04 7.13 7.42 1dfaA1 TRP 215 HH2 0.10 -0.03 -0.11 -0.04 7.19 7.11 1dfaA1 ILE 216 H 0.24 0.51 -0.06 -0.55 8.25 8.40 1dfaA1 ILE 216 HA -0.28 0.03 0.45 -0.75 4.18 3.62 1dfaA1 ILE 216 HB 0.18 0.07 0.12 -0.04 1.89 2.22 1dfaA1 ILE 216 HG12 0.29 -0.08 0.04 -0.04 1.49 1.70 1dfaA1 ILE 216 HG13 0.65 -0.02 0.05 -0.04 1.21 1.85 1dfaA1 ILE 216 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.84 1dfaA1 ILE 216 HD13 0.74 0.00 -0.01 -0.04 0.88 1.57 1dfaA1 GLY 217 H -0.08 0.13 -0.68 -0.55 8.43 7.25 1dfaA1 GLY 217 HA2 -0.07 0.11 0.56 -0.51 4.01 4.10 1dfaA1 GLY 217 HA3 -0.10 -0.01 0.31 -0.51 4.01 3.70 1dfaA1 ASP 218 H -0.04 0.45 0.10 -0.55 8.40 8.36 1dfaA1 ASP 218 HA -0.04 0.31 1.08 -0.75 4.63 5.23 1dfaA1 ASP 218 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1dfaA1 ASP 218 HB3 0.06 -0.18 0.14 -0.04 2.70 2.69 1dfaA1 GLY 219 H -0.13 0.22 0.15 -0.55 8.43 8.13 1dfaA1 GLY 219 HA2 0.08 0.05 0.37 -0.51 4.01 4.00 1dfaA1 GLY 219 HA3 -0.83 -0.01 0.32 -0.51 4.01 2.98 1dfaA1 LEU 220 H 0.19 0.21 0.33 -0.55 8.37 8.55 1dfaA1 LEU 220 HA 0.02 0.08 0.79 -0.75 4.35 4.48 1dfaA1 LEU 220 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 1dfaA1 LEU 220 HB3 0.11 -0.01 0.24 -0.04 1.64 1.94 1dfaA1 LEU 220 HG 0.06 -0.27 -0.09 -0.04 1.64 1.31 1dfaA1 LEU 220 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 1dfaA1 LEU 220 HD23 0.01 0.01 -0.04 -0.04 0.89 0.84 1dfaA1 SER 221 H 0.07 0.19 0.12 -0.55 8.46 8.30 1dfaA1 SER 221 HA 0.48 0.11 0.29 -0.75 4.49 4.62 1dfaA1 SER 221 HB2 0.15 -0.04 0.06 -0.04 3.95 4.08 1dfaA1 SER 221 HB3 0.24 0.00 -0.03 -0.04 3.93 4.11 1dfaA1 ASP 222 H 0.16 0.02 -0.33 -0.55 8.40 7.70 1dfaA1 ASP 222 HA 0.19 0.22 0.73 -0.75 4.63 5.02 1dfaA1 ASP 222 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1dfaA1 ASP 222 HB3 0.07 -0.03 0.00 -0.04 2.70 2.70 1dfaA1 ARG 223 H 0.07 0.42 -0.23 -0.55 8.46 8.17 1dfaA1 ARG 223 HA -1.64 0.09 0.52 -0.75 4.34 2.56 1dfaA1 ARG 223 HB2 -0.37 -0.06 0.15 -0.04 1.90 1.58 1dfaA1 ARG 223 HB3 -0.51 0.17 -0.18 -0.04 1.80 1.24 1dfaA1 ARG 223 HG2 -0.12 -0.16 -0.43 -0.04 1.67 0.93 1dfaA1 ARG 223 HG3 -0.10 0.04 -1.14 -0.04 1.67 0.43 1dfaA1 ARG 223 HD2 -0.12 0.04 0.75 -0.04 3.22 3.85 1dfaA1 ARG 223 HD3 -0.16 0.02 -0.10 -0.04 3.22 2.93 1dfaA1 ALA 224 H -0.24 0.17 0.17 -0.55 8.40 7.95 1dfaA1 ALA 224 HA -0.05 0.12 0.50 -0.75 4.34 4.15 1dfaA1 ALA 224 HB3 0.11 -0.01 0.16 -0.04 1.41 1.64 1dfaA1 THR 225 H 0.10 0.56 0.19 -0.55 8.28 8.59 1dfaA1 THR 225 HA 0.00 0.09 0.86 -0.75 4.39 4.59 1dfaA1 THR 225 HB 0.04 0.08 0.05 -0.04 4.32 4.45 1dfaA1 THR 225 HG23 0.02 0.00 0.17 -0.04 1.22 1.37 1dfaA1 PHE 226 H -0.03 0.09 -0.07 -0.55 8.34 7.77 1dfaA1 PHE 226 HA 0.07 0.29 0.38 -0.75 4.62 4.61 1dfaA1 PHE 226 HB2 0.04 -0.01 -0.14 -0.04 3.15 3.00 1dfaA1 PHE 226 HB3 0.02 0.01 -0.06 -0.04 3.06 2.99 1dfaA1 PHE 226 HD2 -0.01 0.13 -0.11 -0.04 7.28 7.25 1dfaA1 PHE 226 HE2 -0.78 0.02 -0.06 -0.04 7.38 6.52 1dfaA1 PHE 226 HZ -0.19 0.00 -0.06 -0.04 7.32 7.04 1dfaA1 SER 227 H 0.19 0.14 -0.07 -0.55 8.46 8.18 1dfaA1 SER 227 HA 0.11 0.10 0.80 -0.75 4.49 4.75 1dfaA1 SER 227 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 1dfaA1 SER 227 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 1dfaA1 VAL 228 H 0.13 0.10 -0.10 -0.55 8.24 7.83 1dfaA1 VAL 228 HA 0.03 0.05 0.34 -0.75 4.13 3.80 1dfaA1 VAL 228 HB 0.06 -0.01 0.01 -0.04 2.12 2.15 1dfaA1 VAL 228 HG13 0.01 0.03 -0.12 -0.04 0.97 0.86 1dfaA1 VAL 228 HG23 0.10 0.00 0.03 -0.04 0.95 1.03 1dfaA1 ASP 229 H 0.02 0.15 0.23 -0.55 8.40 8.24 1dfaA1 ASP 229 HA 0.02 0.06 0.57 -0.75 4.63 4.52 1dfaA1 ASP 229 HB2 0.01 0.18 0.19 -0.04 2.71 3.04 1dfaA1 ASP 229 HB3 0.01 -0.03 0.21 -0.04 2.70 2.85 1dfaA1 SER 230 H 0.02 0.19 0.19 -0.55 8.46 8.31 1dfaA1 SER 230 HA 0.02 0.12 0.27 -0.75 4.49 4.14 1dfaA1 SER 230 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1dfaA1 SER 230 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 1dfaA1 ARG 231 H 0.01 0.11 -0.05 -0.55 8.46 7.97 1dfaA1 ARG 231 HA 0.00 0.07 0.31 -0.75 4.34 3.98 1dfaA1 ARG 231 HB2 -0.00 0.03 0.08 -0.04 1.90 1.96 1dfaA1 ARG 231 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 1dfaA1 ARG 231 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1dfaA1 ARG 231 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 1dfaA1 ARG 231 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1dfaA1 ARG 231 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1dfaA1 ASP 232 H 0.01 0.18 -0.77 -0.55 8.40 7.27 1dfaA1 ASP 232 HA -0.00 0.03 0.60 -0.75 4.63 4.50 1dfaA1 ASP 232 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 1dfaA1 ASP 232 HB3 0.00 0.05 0.27 -0.04 2.70 2.98 1dfaA1 THR 233 H -0.00 0.50 0.20 -0.55 8.28 8.43 1dfaA1 THR 233 HA -0.00 0.14 0.43 -0.75 4.39 4.20 1dfaA1 THR 233 HB -0.01 -0.04 0.12 -0.04 4.32 4.34 1dfaA1 THR 233 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1dfaA1 SER 234 H -0.02 0.11 -0.07 -0.55 8.46 7.94 1dfaA1 SER 234 HA -0.04 0.12 0.40 -0.75 4.49 4.21 1dfaA1 SER 234 HB2 -0.06 0.27 0.04 -0.04 3.95 4.17 1dfaA1 SER 234 HB3 -0.04 0.04 0.12 -0.04 3.93 4.00 1dfaA1 LEU 235 H -0.02 0.17 -0.46 -0.55 8.37 7.52 1dfaA1 LEU 235 HA -0.05 0.09 0.45 -0.75 4.35 4.10 1dfaA1 LEU 235 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1dfaA1 LEU 235 HB3 -0.01 0.17 0.08 -0.04 1.64 1.84 1dfaA1 LEU 235 HG -0.01 -0.03 -0.10 -0.04 1.64 1.45 1dfaA1 LEU 235 HD13 0.03 -0.03 0.05 -0.04 0.93 0.93 1dfaA1 LEU 235 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1dfaA1 MET 236 H -0.01 0.52 -0.03 -0.55 8.47 8.40 1dfaA1 MET 236 HA 0.03 -0.01 0.41 -0.75 4.52 4.19 1dfaA1 MET 236 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 1dfaA1 MET 236 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1dfaA1 MET 236 HG2 0.02 0.21 -0.09 -0.04 2.63 2.74 1dfaA1 MET 236 HG3 0.03 -0.01 -0.04 -0.04 2.56 2.49 1dfaA1 MET 236 HE3 0.07 -0.01 0.04 -0.04 2.10 2.16 1dfaA1 GLU 237 H -0.02 0.42 -0.46 -0.55 8.60 7.99 1dfaA1 GLU 237 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1dfaA1 GLU 237 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1dfaA1 GLU 237 HB3 -0.05 0.22 0.10 -0.04 1.99 2.22 1dfaA1 GLU 237 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.21 1dfaA1 GLU 237 HG3 -0.04 -0.06 -0.13 -0.04 2.34 2.07 1dfaA1 ARG 238 H -0.08 0.25 -0.30 -0.55 8.46 7.78 1dfaA1 ARG 238 HA -0.26 0.05 0.46 -0.75 4.34 3.84 1dfaA1 ARG 238 HB2 -0.24 0.09 0.17 -0.04 1.90 1.88 1dfaA1 ARG 238 HB3 -0.15 0.10 0.25 -0.04 1.80 1.96 1dfaA1 ARG 238 HG2 -0.55 -0.03 -0.01 -0.04 1.67 1.03 1dfaA1 ARG 238 HG3 -0.86 -0.04 -0.21 -0.04 1.67 0.52 1dfaA1 ARG 238 HD2 -1.15 -0.07 0.03 -0.04 3.22 1.99 1dfaA1 ARG 238 HD3 -0.54 0.05 -0.01 -0.04 3.22 2.68 1dfaA1 VAL 239 H -0.05 0.71 0.02 -0.55 8.24 8.37 1dfaA1 VAL 239 HA 0.03 0.01 0.32 -0.75 4.13 3.74 1dfaA1 VAL 239 HB 0.06 0.09 0.14 -0.04 2.12 2.37 1dfaA1 VAL 239 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.95 1dfaA1 VAL 239 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 1dfaA1 THR 240 H 0.06 0.49 -0.29 -0.55 8.28 7.98 1dfaA1 THR 240 HA 0.15 -0.05 0.46 -0.75 4.39 4.19 1dfaA1 THR 240 HB 0.05 0.11 0.09 -0.04 4.32 4.52 1dfaA1 THR 240 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 1dfaA1 GLU 241 H 0.05 0.35 -0.31 -0.55 8.60 8.14 1dfaA1 GLU 241 HA 0.08 0.02 0.41 -0.75 4.29 4.04 1dfaA1 GLU 241 HB2 0.01 0.39 0.26 -0.04 2.09 2.71 1dfaA1 GLU 241 HB3 0.08 -0.02 0.23 -0.04 1.99 2.24 1dfaA1 GLU 241 HG2 0.12 -0.04 -0.06 -0.04 2.34 2.32 1dfaA1 GLU 241 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 1dfaA1 TYR 242 H 0.22 0.87 0.07 -0.55 8.29 8.90 1dfaA1 TYR 242 HA 0.00 -0.02 0.36 -0.75 4.56 4.16 1dfaA1 TYR 242 HB2 -0.01 0.15 0.07 -0.04 3.06 3.22 1dfaA1 TYR 242 HB3 0.04 -0.00 -0.07 -0.04 2.98 2.91 1dfaA1 TYR 242 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 1dfaA1 TYR 242 HE2 -0.25 0.02 -0.07 -0.04 6.85 6.51 1dfaA1 ALA 243 H 0.23 0.50 -0.28 -0.55 8.40 8.31 1dfaA1 ALA 243 HA 0.26 -0.05 0.21 -0.75 4.34 4.00 1dfaA1 ALA 243 HB3 0.30 0.01 -0.11 -0.04 1.41 1.57 1dfaA1 GLU 244 H 0.13 0.34 -0.35 -0.55 8.60 8.17 1dfaA1 GLU 244 HA 0.07 0.21 0.31 -0.75 4.29 4.13 1dfaA1 GLU 244 HB2 0.06 -0.04 0.15 -0.04 2.09 2.22 1dfaA1 GLU 244 HB3 0.08 0.32 0.25 -0.04 1.99 2.59 1dfaA1 GLU 244 HG2 0.04 -0.03 -0.16 -0.04 2.34 2.14 1dfaA1 GLU 244 HG3 0.04 -0.07 0.02 -0.04 2.34 2.29 1dfaA1 LYS 245 H 0.06 0.35 -0.30 -0.55 8.42 7.98 1dfaA1 LYS 245 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1dfaA1 LYS 245 HB2 -0.08 0.13 0.14 -0.04 1.87 2.01 1dfaA1 LYS 245 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.63 1dfaA1 LYS 245 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1dfaA1 LYS 245 HG3 0.01 0.11 -0.02 -0.04 1.46 1.52 1dfaA1 LYS 245 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1dfaA1 LYS 245 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.42 1dfaA1 LYS 245 HE2 -0.06 0.07 -0.02 -0.04 2.99 2.94 1dfaA1 LYS 245 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95 1dfaA1 LEU 246 H 0.06 0.47 -0.43 -0.55 8.37 7.93 1dfaA1 LEU 246 HA 0.05 0.12 0.70 -0.75 4.35 4.47 1dfaA1 LEU 246 HB2 0.07 0.04 -0.02 -0.04 1.64 1.69 1dfaA1 LEU 246 HB3 0.12 -0.07 0.08 -0.04 1.64 1.73 1dfaA1 LEU 246 HG 0.09 -0.02 0.07 -0.04 1.64 1.74 1dfaA1 LEU 246 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1dfaA1 LEU 246 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 1dfaA1 ASN 247 H 0.05 0.36 -0.65 -0.55 8.53 7.74 1dfaA1 ASN 247 HD21 0.03 0.07 -0.13 -0.04 7.03 6.96 1dfaA1 ASN 247 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 1dfaA1 ASN 247 HA 0.04 0.11 0.43 -0.75 4.76 4.59 1dfaA1 ASN 247 HB2 0.05 0.11 -0.21 -0.04 2.88 2.78 1dfaA1 ASN 247 HB3 0.04 -0.08 0.03 -0.04 2.79 2.74 1dfaA1 LEU 248 H 0.09 0.38 -0.34 -0.55 8.37 7.94 1dfaA1 LEU 248 HA 0.03 0.03 0.24 -0.75 4.35 3.89 1dfaA1 LEU 248 HB2 0.07 -0.14 0.10 -0.04 1.64 1.64 1dfaA1 LEU 248 HB3 0.05 -0.03 0.12 -0.04 1.64 1.75 1dfaA1 LEU 248 HG 0.19 0.12 -0.07 -0.04 1.64 1.84 1dfaA1 LEU 248 HD13 0.37 -0.04 -0.02 -0.04 0.93 1.20 1dfaA1 LEU 248 HD23 0.11 0.01 0.11 -0.04 0.89 1.08 1dfaA1 CYS 249 H -0.06 0.07 0.09 -0.55 8.50 8.05 1dfaA1 CYS 249 HA 0.06 -0.06 0.20 -0.75 4.58 4.02 1dfaA1 CYS 249 HB2 0.05 0.61 0.45 -0.04 2.97 4.04 1dfaA1 CYS 249 HB3 0.01 -0.04 -0.01 -0.04 2.97 2.89 1dfaA1 ALA 250 H 0.04 0.20 0.06 -0.55 8.40 8.15 1dfaA1 ALA 250 HA 0.03 0.03 0.29 -0.75 4.34 3.94 1dfaA1 ALA 250 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 1dfaA1 GLU 251 H -0.42 0.09 -0.68 -0.55 8.60 7.04 1dfaA1 GLU 251 HA -0.16 0.10 0.31 -0.75 4.29 3.79 1dfaA1 GLU 251 HB2 -0.22 0.04 0.14 -0.04 2.09 2.01 1dfaA1 GLU 251 HB3 -0.23 0.03 0.08 -0.04 1.99 1.82 1dfaA1 GLU 251 HG2 -1.05 -0.17 -0.08 -0.04 2.34 1.00 1dfaA1 GLU 251 HG3 -1.22 0.14 -0.15 -0.04 2.34 1.06 1dfaA1 TYR 252 H -0.12 -0.03 -0.97 -0.55 8.29 6.62 1dfaA1 TYR 252 HA 0.02 0.17 0.80 -0.75 4.56 4.80 1dfaA1 TYR 252 HB2 -0.07 -0.41 0.04 -0.04 3.06 2.58 1dfaA1 TYR 252 HB3 -0.18 0.64 0.06 -0.04 2.98 3.46 1dfaA1 TYR 252 HD2 0.08 0.14 -0.06 -0.04 7.15 7.26 1dfaA1 TYR 252 HE2 0.19 0.01 -0.07 -0.04 6.85 6.93 1dfaA1 LYS 253 H 0.15 0.35 0.00 -0.55 8.42 8.37 1dfaA1 LYS 253 HA 0.22 -0.00 0.33 -0.75 4.32 4.11 1dfaA1 LYS 253 HB2 0.12 0.05 -0.07 -0.04 1.87 1.93 1dfaA1 LYS 253 HB3 0.12 0.04 0.03 -0.04 1.79 1.94 1dfaA1 LYS 253 HG2 0.20 -0.03 -0.02 -0.04 1.46 1.56 1dfaA1 LYS 253 HG3 0.39 0.34 -0.67 -0.04 1.46 1.48 1dfaA1 LYS 253 HD2 0.13 0.04 -0.11 -0.04 1.69 1.71 1dfaA1 LYS 253 HD3 0.11 0.04 -0.05 -0.04 1.68 1.74 1dfaA1 LYS 253 HE2 0.20 0.04 -0.12 -0.04 2.99 3.07 1dfaA1 LYS 253 HE3 0.31 -0.13 -0.11 -0.04 2.99 3.02 1dfaA1 ASN 281 H -0.06 0.12 0.10 -0.55 8.53 8.14 1dfaA1 ASN 281 HA -0.28 -0.03 0.19 -0.75 4.76 3.88 1dfaA1 THR 282 H -0.05 0.13 0.06 -0.55 8.28 7.88 1dfaA1 THR 282 HA -0.01 0.02 0.33 -0.75 4.39 3.99 1dfaA1 THR 282 HB -0.01 -0.02 0.03 -0.04 4.32 4.29 1dfaA1 THR 282 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.93 1dfaA1 GLU 283 H 0.02 0.17 0.04 -0.55 8.60 8.29 1dfaA1 GLU 283 HA 0.06 0.08 0.52 -0.75 4.29 4.21 1dfaA1 GLU 283 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1dfaA1 GLU 283 HB3 0.02 0.03 0.26 -0.04 1.99 2.26 1dfaA1 GLU 283 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1dfaA1 GLU 283 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1dfaA1 ASN 284 H 0.11 0.65 -0.16 -0.55 8.53 8.59 1dfaA1 ASN 284 HD21 -0.01 0.15 0.11 -0.04 7.03 7.25 1dfaA1 ASN 284 HD22 0.06 0.01 0.08 -0.04 7.74 7.86 1dfaA1 ASN 284 HA 0.06 0.23 0.74 -0.75 4.76 5.03 1dfaA1 ASN 284 HB2 0.04 0.07 -0.01 -0.04 2.88 2.94 1dfaA1 ASN 284 HB3 0.15 0.05 0.24 -0.04 2.79 3.19 1dfaA1 PRO 285 HA 0.06 0.02 0.36 -0.51 4.44 4.37 1dfaA1 PRO 285 HB2 0.06 0.08 0.06 -0.04 2.28 2.44 1dfaA1 PRO 285 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1dfaA1 PRO 285 HG2 0.07 0.06 0.07 -0.04 2.03 2.18 1dfaA1 PRO 285 HG3 0.04 0.13 0.08 -0.04 2.03 2.24 1dfaA1 PRO 285 HD2 0.05 0.18 0.29 -0.04 3.68 4.16 1dfaA1 PRO 285 HD3 0.04 0.19 -0.05 -0.04 3.65 3.79 1dfaA1 LEU 286 H 0.12 0.06 -0.68 -0.55 8.37 7.31 1dfaA1 LEU 286 HA 0.06 0.21 0.75 -0.75 4.35 4.62 1dfaA1 LEU 286 HB2 0.16 0.06 0.02 -0.04 1.64 1.84 1dfaA1 LEU 286 HB3 0.16 -0.04 0.07 -0.04 1.64 1.79 1dfaA1 LEU 286 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 1dfaA1 LEU 286 HD13 0.28 0.02 -0.04 -0.04 0.93 1.14 1dfaA1 LEU 286 HD23 0.07 0.01 -0.16 -0.04 0.89 0.76 1dfaA1 TRP 287 H 0.22 0.18 0.16 -0.55 7.97 7.98 1dfaA1 TRP 287 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.11 1dfaA1 TRP 287 HA -0.25 0.11 0.53 -0.75 4.62 4.25 1dfaA1 TRP 287 HB2 -0.10 -0.04 0.19 -0.04 3.23 3.24 1dfaA1 TRP 287 HB3 -0.05 0.15 0.18 -0.04 3.23 3.46 1dfaA1 TRP 287 HD1 -0.03 0.03 -0.15 -0.04 7.22 7.03 1dfaA1 TRP 287 HE3 -0.40 -0.05 -0.15 -0.04 7.59 6.95 1dfaA1 TRP 287 HZ2 0.03 -0.03 -0.04 -0.04 7.44 7.36 1dfaA1 TRP 287 HZ3 -0.08 0.14 -0.26 -0.04 7.13 6.89 1dfaA1 TRP 287 HH2 0.18 0.49 -0.04 -0.04 7.19 7.78 1dfaA1 ASP 288 H 0.10 0.48 -0.06 -0.55 8.40 8.37 1dfaA1 ASP 288 HA -0.09 0.10 0.49 -0.75 4.63 4.38 1dfaA1 ASP 288 HB2 0.06 -0.05 -0.05 -0.04 2.71 2.63 1dfaA1 ASP 288 HB3 0.04 0.04 -0.10 -0.04 2.70 2.63 1dfaA1 ALA 289 H -0.04 0.19 -0.65 -0.55 8.40 7.35 1dfaA1 ALA 289 HA 0.01 0.06 0.60 -0.75 4.34 4.25 1dfaA1 ALA 289 HB3 -0.04 0.08 0.06 -0.04 1.41 1.46 1dfaA1 ILE 290 H -0.32 0.31 -0.26 -0.55 8.25 7.44 1dfaA1 ILE 290 HA -0.15 0.06 0.29 -0.75 4.18 3.63 1dfaA1 ILE 290 HB -1.16 0.10 0.06 -0.04 1.89 0.84 1dfaA1 ILE 290 HG12 -0.68 -0.02 -0.00 -0.04 1.49 0.75 1dfaA1 ILE 290 HG13 -0.45 0.37 0.16 -0.04 1.21 1.24 1dfaA1 ILE 290 HG23 -0.94 0.01 -0.22 -0.04 0.93 -0.27 1dfaA1 ILE 290 HD13 -1.13 -0.02 -0.10 -0.04 0.88 -0.42 1dfaA1 VAL 291 H -0.54 0.28 -0.38 -0.55 8.24 7.06 1dfaA1 VAL 291 HA -0.25 0.07 0.45 -0.75 4.13 3.65 1dfaA1 VAL 291 HB -0.38 0.05 0.12 -0.04 2.12 1.86 1dfaA1 VAL 291 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.67 1dfaA1 VAL 291 HG23 -0.70 -0.00 -0.02 -0.04 0.95 0.19 1dfaA1 GLY 292 H -0.10 0.50 -0.10 -0.55 8.43 8.18 1dfaA1 GLY 292 HA2 0.01 0.02 0.42 -0.51 4.01 3.94 1dfaA1 GLY 292 HA3 0.15 0.08 0.36 -0.51 4.01 4.09 1dfaA1 LEU 293 H -0.12 0.43 -0.12 -0.55 8.37 8.01 1dfaA1 LEU 293 HA -0.24 0.09 0.55 -0.75 4.35 3.98 1dfaA1 LEU 293 HB2 0.18 0.25 0.07 -0.04 1.64 2.09 1dfaA1 LEU 293 HB3 0.21 -0.08 0.09 -0.04 1.64 1.81 1dfaA1 LEU 293 HG -1.64 -0.06 -0.01 -0.04 1.64 -0.11 1dfaA1 LEU 293 HD13 -0.67 0.00 0.00 -0.04 0.93 0.23 1dfaA1 LEU 293 HD23 -0.62 0.01 -0.00 -0.04 0.89 0.24 1dfaA1 GLY 294 H -0.07 0.23 -0.82 -0.55 8.43 7.22 1dfaA1 GLY 294 HA2 -0.10 0.08 0.20 -0.51 4.01 3.69 1dfaA1 GLY 294 HA3 -0.17 0.03 0.37 -0.51 4.01 3.73 1dfaA1 PHE 295 H 0.11 0.33 -0.05 -0.55 8.34 8.18 1dfaA1 PHE 295 HA 0.05 0.23 0.36 -0.75 4.62 4.51 1dfaA1 PHE 295 HB2 -0.06 -0.02 0.20 -0.04 3.15 3.23 1dfaA1 PHE 295 HB3 0.25 -0.05 0.24 -0.04 3.06 3.46 1dfaA1 PHE 295 HD2 0.04 0.11 0.01 -0.04 7.28 7.40 1dfaA1 PHE 295 HE2 -0.21 -0.02 -0.06 -0.04 7.38 7.05 1dfaA1 PHE 295 HZ 0.13 -0.05 -0.06 -0.04 7.32 7.31 1dfaA1 LEU 296 H 0.00 0.21 -1.02 -0.55 8.37 7.02 1dfaA1 LEU 296 HA 0.14 0.22 0.75 -0.75 4.35 4.71 1dfaA1 LEU 296 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.53 1dfaA1 LEU 296 HB3 0.07 -0.18 -0.01 -0.04 1.64 1.48 1dfaA1 LEU 296 HG 0.28 0.15 -0.43 -0.04 1.64 1.60 1dfaA1 LEU 296 HD13 -0.21 -0.00 -0.19 -0.04 0.93 0.48 1dfaA1 LEU 296 HD23 0.36 -0.01 -0.27 -0.04 0.89 0.94 1dfaA1 LYS 297 H 0.04 0.30 -0.13 -0.55 8.42 8.08 1dfaA1 LYS 297 HA -0.00 0.06 0.55 -0.75 4.32 4.18 1dfaA1 LYS 297 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1dfaA1 LYS 297 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 1dfaA1 LYS 297 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.35 1dfaA1 LYS 297 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 1dfaA1 LYS 297 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1dfaA1 LYS 297 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1dfaA1 LYS 297 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1dfaA1 LYS 297 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1dfaA1 ASP 298 H 0.02 0.39 0.18 -0.55 8.40 8.44 1dfaA1 ASP 298 HA 0.03 -0.00 0.33 -0.75 4.63 4.24 1dfaA1 ASP 298 HB2 0.03 0.17 0.19 -0.04 2.71 3.05 1dfaA1 ASP 298 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 1dfaA1 GLY 299 H 0.06 0.14 -0.07 -0.55 8.43 8.01 1dfaA1 GLY 299 HA2 0.12 0.02 0.21 -0.51 4.01 3.85 1dfaA1 GLY 299 HA3 0.09 0.03 0.29 -0.51 4.01 3.91 1dfaA1 VAL 300 H 0.09 0.06 -0.74 -0.55 8.24 7.10 1dfaA1 VAL 300 HA 0.12 0.03 0.52 -0.75 4.13 4.05 1dfaA1 VAL 300 HB 0.07 0.31 -0.38 -0.04 2.12 2.09 1dfaA1 VAL 300 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 1dfaA1 VAL 300 HG23 0.14 -0.01 0.10 -0.04 0.95 1.13 1dfaA1 LYS 301 H -0.07 0.10 0.09 -0.55 8.42 7.99 1dfaA1 LYS 301 HA 0.12 0.25 0.60 -0.75 4.32 4.54 1dfaA1 LYS 301 HB2 -0.99 -0.11 0.15 -0.04 1.87 0.88 1dfaA1 LYS 301 HB3 -0.29 0.04 -0.03 -0.04 1.79 1.48 1dfaA1 LYS 301 HG2 -0.44 0.09 0.04 -0.04 1.46 1.11 1dfaA1 LYS 301 HG3 -0.26 -0.08 0.03 -0.04 1.46 1.10 1dfaA1 LYS 301 HD2 -0.48 -0.10 0.03 -0.04 1.69 1.10 1dfaA1 LYS 301 HD3 -0.48 0.11 0.08 -0.04 1.68 1.35 1dfaA1 LYS 301 HE2 -1.65 0.03 -0.15 -0.04 2.99 1.18 1dfaA1 LYS 301 HE3 -0.78 -0.13 -0.18 -0.04 2.99 1.86 1dfaA1 ASN 302 H 0.17 0.68 0.09 -0.55 8.53 8.93 1dfaA1 ASN 302 HD21 -0.12 0.34 -0.18 -0.04 7.03 7.03 1dfaA1 ASN 302 HD22 -0.10 -0.07 -0.23 -0.04 7.74 7.30 1dfaA1 ASN 302 HA 0.01 0.04 0.63 -0.75 4.76 4.68 1dfaA1 ASN 302 HB2 0.01 -0.12 -0.31 -0.04 2.88 2.42 1dfaA1 ASN 302 HB3 -0.02 0.17 -0.18 -0.04 2.79 2.72 1dfaA1 ILE 303 H -0.04 0.22 -0.06 -0.55 8.25 7.82 1dfaA1 ILE 303 HA -0.11 0.21 0.80 -0.75 4.18 4.33 1dfaA1 ILE 303 HB -0.06 -0.07 0.08 -0.04 1.89 1.79 1dfaA1 ILE 303 HG12 0.24 0.08 -0.16 -0.04 1.49 1.61 1dfaA1 ILE 303 HG13 0.07 -0.15 -0.12 -0.04 1.21 0.97 1dfaA1 ILE 303 HG23 -0.25 0.03 -0.15 -0.04 0.93 0.52 1dfaA1 ILE 303 HD13 0.15 0.03 -0.10 -0.04 0.88 0.91 1dfaA1 PRO 304 HA -0.20 0.00 0.37 -0.51 4.44 4.11 1dfaA1 PRO 304 HB2 -0.64 -0.12 -0.03 -0.04 2.28 1.45 1dfaA1 PRO 304 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1dfaA1 PRO 304 HG2 -1.31 0.16 -0.08 -0.04 2.03 0.75 1dfaA1 PRO 304 HG3 -0.57 0.10 -0.29 -0.04 2.03 1.23 1dfaA1 PRO 304 HD2 -0.83 0.06 0.06 -0.04 3.68 2.93 1dfaA1 PRO 304 HD3 -0.68 0.38 -0.11 -0.04 3.65 3.20 1dfaA1 SER 305 H -0.11 0.16 0.16 -0.55 8.46 8.12 1dfaA1 SER 305 HA -0.15 0.18 0.33 -0.75 4.49 4.10 1dfaA1 SER 305 HB2 -0.05 -0.02 0.17 -0.04 3.95 4.01 1dfaA1 SER 305 HB3 -0.04 0.03 -0.03 -0.04 3.93 3.85 1dfaA1 PHE 306 H 0.05 0.11 -0.19 -0.55 8.34 7.75 1dfaA1 PHE 306 HA -0.10 0.11 0.27 -0.75 4.62 4.16 1dfaA1 PHE 306 HB2 -0.26 -0.07 0.05 -0.04 3.15 2.83 1dfaA1 PHE 306 HB3 -0.35 0.03 0.06 -0.04 3.06 2.76 1dfaA1 PHE 306 HD2 -0.24 -0.12 -0.15 -0.04 7.28 6.72 1dfaA1 PHE 306 HE2 -0.06 0.15 -0.05 -0.04 7.38 7.38 1dfaA1 PHE 306 HZ 0.08 0.02 -0.05 -0.04 7.32 7.33 1dfaA1 LEU 307 H -0.88 0.32 -0.67 -0.55 8.37 6.59 1dfaA1 LEU 307 HA -0.50 -0.06 0.30 -0.75 4.35 3.33 1dfaA1 LEU 307 HB2 -0.63 0.34 0.03 -0.04 1.64 1.33 1dfaA1 LEU 307 HB3 -0.36 0.05 -0.11 -0.04 1.64 1.19 1dfaA1 LEU 307 HG -0.39 0.01 -0.03 -0.04 1.64 1.18 1dfaA1 LEU 307 HD13 -0.62 -0.04 -0.09 -0.04 0.93 0.14 1dfaA1 LEU 307 HD23 -0.61 -0.00 -0.05 -0.04 0.89 0.19 1dfaA1 SER 308 H -0.19 0.53 -0.29 -0.55 8.46 7.97 1dfaA1 SER 308 HA -0.06 0.14 0.55 -0.75 4.49 4.37 1dfaA1 SER 308 HB2 -0.05 0.05 0.06 -0.04 3.95 3.96 1dfaA1 SER 308 HB3 -0.03 0.03 0.11 -0.04 3.93 4.00 1dfaA1 THR 309 H -0.00 0.24 -0.25 -0.55 8.28 7.71 1dfaA1 THR 309 HA 0.11 0.40 0.95 -0.75 4.39 5.10 1dfaA1 THR 309 HB 0.37 -0.07 0.08 -0.04 4.32 4.66 1dfaA1 THR 309 HG23 0.09 0.01 -0.12 -0.04 1.22 1.16 1dfaA1 ASP 310 H 0.02 0.18 -0.14 -0.55 8.40 7.91 1dfaA1 ASP 310 HA 0.08 -0.17 0.56 -0.75 4.63 4.35 1dfaA1 ASP 310 HB2 0.07 0.29 0.08 -0.04 2.71 3.11 1dfaA1 ASP 310 HB3 0.09 0.04 0.04 -0.04 2.70 2.83 1dfaA1 ASN 311 H 0.08 -0.03 0.06 -0.55 8.53 8.09 1dfaA1 ASN 311 HD21 -0.01 0.13 0.07 -0.04 7.03 7.18 1dfaA1 ASN 311 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 1dfaA1 ASN 311 HA -0.01 0.13 0.46 -0.75 4.76 4.59 1dfaA1 ASN 311 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 1dfaA1 ASN 311 HB3 0.02 -0.08 0.15 -0.04 2.79 2.84 1dfaA1 ILE 312 H -0.01 0.22 0.18 -0.55 8.25 8.09 1dfaA1 ILE 312 HA 0.01 0.23 0.35 -0.75 4.18 4.02 1dfaA1 ILE 312 HB 0.00 -0.14 0.12 -0.04 1.89 1.83 1dfaA1 ILE 312 HG12 -0.01 -0.05 0.09 -0.04 1.49 1.48 1dfaA1 ILE 312 HG13 -0.00 0.02 0.04 -0.04 1.21 1.22 1dfaA1 ILE 312 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1dfaA1 ILE 312 HD13 0.02 0.06 -0.02 -0.04 0.88 0.90 1dfaA1 GLY 313 H -0.00 0.12 -0.08 -0.55 8.43 7.92 1dfaA1 GLY 313 HA2 0.02 0.14 0.39 -0.51 4.01 4.06 1dfaA1 GLY 313 HA3 0.00 0.05 0.26 -0.51 4.01 3.80 1dfaA1 THR 314 H -0.03 0.09 -0.45 -0.55 8.28 7.33 1dfaA1 THR 314 HA -0.10 0.03 0.36 -0.75 4.39 3.92 1dfaA1 THR 314 HB -0.12 0.11 0.07 -0.04 4.32 4.34 1dfaA1 THR 314 HG23 -0.67 0.00 -0.07 -0.04 1.22 0.44 1dfaA1 ARG 315 H -0.02 0.40 -0.30 -0.55 8.46 7.99 1dfaA1 ARG 315 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1dfaA1 ARG 315 HB2 0.02 0.09 0.12 -0.04 1.90 2.08 1dfaA1 ARG 315 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 1dfaA1 ARG 315 HG2 -0.06 0.13 0.00 -0.04 1.67 1.70 1dfaA1 ARG 315 HG3 -0.02 0.13 -0.16 -0.04 1.67 1.58 1dfaA1 ARG 315 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 1dfaA1 ARG 315 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1dfaA1 GLU 316 H 0.03 0.59 -0.06 -0.55 8.60 8.62 1dfaA1 GLU 316 HA 0.05 0.04 0.35 -0.75 4.29 3.97 1dfaA1 GLU 316 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1dfaA1 GLU 316 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1dfaA1 GLU 316 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.27 1dfaA1 GLU 316 HG3 0.05 0.12 0.00 -0.04 2.34 2.47 1dfaA1 THR 317 H 0.04 0.49 -0.23 -0.55 8.28 8.04 1dfaA1 THR 317 HA 0.10 0.10 0.47 -0.75 4.39 4.30 1dfaA1 THR 317 HB 0.05 0.00 0.01 -0.04 4.32 4.34 1dfaA1 THR 317 HG23 0.21 -0.00 0.00 -0.04 1.22 1.39 1dfaA1 PHE 318 H 0.14 0.47 -0.27 -0.55 8.34 8.12 1dfaA1 PHE 318 HA -0.05 0.21 0.47 -0.75 4.62 4.50 1dfaA1 PHE 318 HB2 -0.05 -0.00 0.13 -0.04 3.15 3.18 1dfaA1 PHE 318 HB3 -0.03 0.18 0.13 -0.04 3.06 3.29 1dfaA1 PHE 318 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.19 1dfaA1 PHE 318 HE2 0.02 0.01 -0.24 -0.04 7.38 7.12 1dfaA1 PHE 318 HZ 0.14 0.02 -0.07 -0.04 7.32 7.37 1dfaA1 LEU 319 H 0.13 0.52 -0.20 -0.55 8.37 8.27 1dfaA1 LEU 319 HA -0.08 0.02 0.43 -0.75 4.35 3.97 1dfaA1 LEU 319 HB2 0.04 0.17 0.06 -0.04 1.64 1.88 1dfaA1 LEU 319 HB3 0.00 -0.05 -0.17 -0.04 1.64 1.38 1dfaA1 LEU 319 HG 0.14 0.13 -0.05 -0.04 1.64 1.82 1dfaA1 LEU 319 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.77 1dfaA1 LEU 319 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 1dfaA1 ALA 320 H -0.02 0.41 -0.35 -0.55 8.40 7.88 1dfaA1 ALA 320 HA -0.02 0.03 0.35 -0.75 4.34 3.95 1dfaA1 ALA 320 HB3 0.11 0.09 -0.06 -0.04 1.41 1.50 1dfaA1 GLY 321 H -0.26 0.51 -0.16 -0.55 8.43 7.97 1dfaA1 GLY 321 HA2 -0.86 -0.02 0.42 -0.51 4.01 3.04 1dfaA1 GLY 321 HA3 -0.82 0.23 0.36 -0.51 4.01 3.28 1dfaA1 LEU 322 H -0.44 0.40 -0.34 -0.55 8.37 7.45 1dfaA1 LEU 322 HA -0.26 0.18 0.35 -0.75 4.35 3.87 1dfaA1 LEU 322 HB2 -0.43 0.11 0.14 -0.04 1.64 1.42 1dfaA1 LEU 322 HB3 -0.17 0.03 -0.16 -0.04 1.64 1.30 1dfaA1 LEU 322 HG -0.42 -0.01 0.06 -0.04 1.64 1.23 1dfaA1 LEU 322 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1dfaA1 LEU 322 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1dfaA1 ILE 323 H -0.16 0.37 -0.41 -0.55 8.25 7.50 1dfaA1 ILE 323 HA -0.08 0.03 0.51 -0.75 4.18 3.88 1dfaA1 ILE 323 HB -0.05 0.09 0.09 -0.04 1.89 1.97 1dfaA1 ILE 323 HG12 -0.07 -0.11 -0.10 -0.04 1.49 1.17 1dfaA1 ILE 323 HG13 -0.07 0.15 -0.06 -0.04 1.21 1.18 1dfaA1 ILE 323 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.60 1dfaA1 ILE 323 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.60 1dfaA1 ASP 324 H -0.11 0.53 -0.19 -0.55 8.40 8.08 1dfaA1 ASP 324 HA -0.01 -0.05 0.43 -0.75 4.63 4.24 1dfaA1 ASP 324 HB2 -0.13 0.17 0.25 -0.04 2.71 2.97 1dfaA1 ASP 324 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.64 1dfaA1 SER 325 H -0.15 0.40 -0.27 -0.55 8.46 7.89 1dfaA1 SER 325 HA -0.07 -0.02 0.40 -0.75 4.49 4.05 1dfaA1 SER 325 HB2 -0.08 -0.01 -0.05 -0.04 3.95 3.77 1dfaA1 SER 325 HB3 -0.12 -0.07 0.13 -0.04 3.93 3.83 1dfaA1 ASP 326 H -0.07 0.37 0.01 -0.55 8.40 8.16 1dfaA1 ASP 326 HA -0.00 0.25 0.98 -0.75 4.63 5.10 1dfaA1 ASP 326 HB2 -0.03 -0.01 -0.08 -0.04 2.71 2.56 1dfaA1 ASP 326 HB3 -0.02 0.03 0.29 -0.04 2.70 2.95 1dfaA1 GLY 327 H -0.02 0.34 -0.13 -0.55 8.43 8.06 1dfaA1 GLY 327 HA2 -0.10 0.43 1.11 -0.51 4.01 4.94 1dfaA1 GLY 327 HA3 -0.07 -0.15 0.34 -0.51 4.01 3.62 1dfaA1 TYR 328 H -0.18 0.10 0.21 -0.55 8.29 7.87 1dfaA1 TYR 328 HA -0.00 0.04 0.47 -0.75 4.56 4.31 1dfaA1 TYR 328 HB2 0.00 -0.02 0.09 -0.04 3.06 3.10 1dfaA1 TYR 328 HB3 -0.01 0.17 -0.09 -0.04 2.98 3.01 1dfaA1 TYR 328 HD2 0.01 0.07 -0.35 -0.04 7.15 6.84 1dfaA1 TYR 328 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.70 1dfaA1 VAL 329 H 0.14 0.20 0.18 -0.55 8.24 8.21 1dfaA1 VAL 329 HA 0.07 0.32 1.35 -0.75 4.13 5.12 1dfaA1 VAL 329 HB 0.01 0.00 0.13 -0.04 2.12 2.23 1dfaA1 VAL 329 HG13 0.03 0.07 0.06 -0.04 0.97 1.09 1dfaA1 VAL 329 HG23 0.02 0.03 -0.09 -0.04 0.95 0.88 1dfaA1 THR 330 H 0.08 0.69 0.43 -0.55 8.28 8.93 1dfaA1 THR 330 HA 0.08 0.18 0.79 -0.75 4.39 4.68 1dfaA1 THR 330 HB 0.09 -0.22 0.13 -0.04 4.32 4.28 1dfaA1 THR 330 HG23 0.22 0.03 -0.19 -0.04 1.22 1.24 1dfaA1 ASP 331 H 0.03 0.04 0.15 -0.55 8.40 8.07 1dfaA1 ASP 331 HA 0.02 0.19 0.52 -0.75 4.63 4.60 1dfaA1 ASP 331 HB2 0.00 0.01 -0.02 -0.04 2.71 2.65 1dfaA1 ASP 331 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1dfaA1 GLU 332 H 0.03 -0.07 0.06 -0.55 8.60 8.07 1dfaA1 GLU 332 HA -0.09 0.04 0.25 -0.75 4.29 3.73 1dfaA1 GLU 332 HB2 0.10 -0.00 0.10 -0.04 2.09 2.25 1dfaA1 GLU 332 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 1dfaA1 GLU 332 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 1dfaA1 GLU 332 HG3 -0.05 0.01 0.05 -0.04 2.34 2.31 1dfaA1 HIS 333 H 0.18 0.14 -0.18 -0.55 8.41 8.00 1dfaA1 HIS 333 HA -0.00 0.19 0.95 -0.75 4.63 5.02 1dfaA1 HIS 333 HB2 -0.01 0.02 0.19 -0.04 3.26 3.43 1dfaA1 HIS 333 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 1dfaA1 HIS 333 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 1dfaA1 HIS 333 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1dfaA1 GLY 334 H 0.02 0.40 -0.34 -0.55 8.43 7.96 1dfaA1 GLY 334 HA2 0.01 -0.08 0.35 -0.51 4.01 3.79 1dfaA1 GLY 334 HA3 0.03 0.14 0.44 -0.51 4.01 4.11 1dfaA1 ILE 335 H -0.00 0.00 0.16 -0.55 8.25 7.86 1dfaA1 ILE 335 HA 0.01 0.27 0.51 -0.75 4.18 4.21 1dfaA1 ILE 335 HB -0.02 0.01 0.16 -0.04 1.89 1.99 1dfaA1 ILE 335 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 1dfaA1 ILE 335 HG13 -0.03 -0.03 -0.15 -0.04 1.21 0.96 1dfaA1 ILE 335 HG23 -0.03 -0.04 0.13 -0.04 0.93 0.94 1dfaA1 ILE 335 HD13 -0.02 0.05 0.06 -0.04 0.88 0.93 1dfaA1 LYS 336 H 0.02 0.48 0.37 -0.55 8.42 8.74 1dfaA1 LYS 336 HA 0.02 0.20 0.70 -0.75 4.32 4.48 1dfaA1 LYS 336 HB2 0.05 0.16 -0.25 -0.04 1.87 1.79 1dfaA1 LYS 336 HB3 0.07 -0.13 -0.01 -0.04 1.79 1.68 1dfaA1 LYS 336 HG2 0.11 -0.05 -0.12 -0.04 1.46 1.36 1dfaA1 LYS 336 HG3 0.06 0.28 0.18 -0.04 1.46 1.95 1dfaA1 LYS 336 HD2 0.08 -0.05 -0.18 -0.04 1.69 1.49 1dfaA1 LYS 336 HD3 0.04 0.04 -0.10 -0.04 1.68 1.62 1dfaA1 LYS 336 HE2 0.05 -0.03 -0.11 -0.04 2.99 2.86 1dfaA1 LYS 336 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.88 1dfaA1 ALA 337 H 0.00 0.56 0.37 -0.55 8.40 8.78 1dfaA1 ALA 337 HA -0.06 0.26 1.00 -0.75 4.34 4.80 1dfaA1 ALA 337 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1dfaA1 THR 338 H -0.29 0.32 0.25 -0.55 8.28 8.01 1dfaA1 THR 338 HA -0.30 0.38 1.11 -0.75 4.39 4.83 1dfaA1 THR 338 HB -1.48 0.03 0.15 -0.04 4.32 2.98 1dfaA1 THR 338 HG23 -0.55 -0.01 -0.21 -0.04 1.22 0.41 1dfaA1 ILE 339 H -0.20 0.39 0.23 -0.55 8.25 8.11 1dfaA1 ILE 339 HA -0.13 0.25 0.92 -0.75 4.18 4.47 1dfaA1 ILE 339 HB -0.08 -0.04 0.06 -0.04 1.89 1.79 1dfaA1 ILE 339 HG12 -0.09 0.13 -0.20 -0.04 1.49 1.30 1dfaA1 ILE 339 HG13 -0.10 -0.13 -0.19 -0.04 1.21 0.75 1dfaA1 ILE 339 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.69 1dfaA1 ILE 339 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.60 1dfaA1 LYS 340 H -0.06 0.43 0.29 -0.55 8.42 8.53 1dfaA1 LYS 340 HA -0.05 0.33 1.05 -0.75 4.32 4.89 1dfaA1 LYS 340 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1dfaA1 LYS 340 HB3 -0.02 -0.08 0.02 -0.04 1.79 1.68 1dfaA1 LYS 340 HG2 -0.07 -0.01 -0.33 -0.04 1.46 1.00 1dfaA1 LYS 340 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 1dfaA1 LYS 340 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 1dfaA1 LYS 340 HD3 -0.04 0.04 -0.18 -0.04 1.68 1.45 1dfaA1 LYS 340 HE2 0.14 -0.00 -0.10 -0.04 2.99 2.98 1dfaA1 LYS 340 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.83 1dfaA1 THR 341 H 0.03 0.51 0.35 -0.55 8.28 8.62 1dfaA1 THR 341 HA 0.05 0.16 0.59 -0.75 4.39 4.43 1dfaA1 THR 341 HB 0.07 0.21 -0.06 -0.04 4.32 4.49 1dfaA1 THR 341 HG23 0.12 0.01 -0.11 -0.04 1.22 1.19 1dfaA1 ILE 342 H 0.01 0.22 0.22 -0.55 8.25 8.15 1dfaA1 ILE 342 HA -0.04 0.18 0.97 -0.75 4.18 4.53 1dfaA1 ILE 342 HB -0.14 0.05 0.23 -0.04 1.89 1.99 1dfaA1 ILE 342 HG12 -0.20 0.05 0.10 -0.04 1.49 1.40 1dfaA1 ILE 342 HG13 -0.72 -0.02 -0.15 -0.04 1.21 0.28 1dfaA1 ILE 342 HG23 -0.09 0.01 0.01 -0.04 0.93 0.82 1dfaA1 ILE 342 HD13 -0.26 -0.00 0.02 -0.04 0.88 0.60 1dfaA1 HIS 343 H 0.13 0.02 -0.02 -0.55 8.41 7.99 1dfaA1 HIS 343 HA 0.07 0.17 0.86 -0.75 4.63 4.97 1dfaA1 HIS 343 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 1dfaA1 HIS 343 HB3 0.03 -0.05 0.08 -0.04 3.20 3.22 1dfaA1 HIS 343 HD2 -0.01 0.01 0.13 -0.04 6.97 7.05 1dfaA1 HIS 343 HE1 -0.01 0.01 0.06 -0.04 7.75 7.77 1dfaA1 THR 344 H 0.11 0.23 0.18 -0.55 8.28 8.26 1dfaA1 THR 344 HA -0.13 0.17 0.46 -0.75 4.39 4.14 1dfaA1 THR 344 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1dfaA1 THR 344 HG23 -0.08 0.00 -0.05 -0.04 1.22 1.06 1dfaA1 SER 345 H 0.07 0.09 -0.04 -0.55 8.46 8.04 1dfaA1 SER 345 HA -0.02 0.14 0.45 -0.75 4.49 4.32 1dfaA1 SER 345 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 1dfaA1 SER 345 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 1dfaA1 VAL 346 H 0.07 0.05 -0.32 -0.55 8.24 7.50 1dfaA1 VAL 346 HA 0.03 0.05 0.50 -0.75 4.13 3.96 1dfaA1 VAL 346 HB 0.10 0.03 0.03 -0.04 2.12 2.24 1dfaA1 VAL 346 HG13 0.07 0.04 -0.15 -0.04 0.97 0.89 1dfaA1 VAL 346 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 1dfaA1 ARG 347 H 0.03 0.32 -0.27 -0.55 8.46 7.99 1dfaA1 ARG 347 HA -0.01 0.05 0.22 -0.75 4.34 3.84 1dfaA1 ARG 347 HB2 -0.04 0.08 0.04 -0.04 1.90 1.95 1dfaA1 ARG 347 HB3 -0.14 0.05 0.14 -0.04 1.80 1.81 1dfaA1 ARG 347 HG2 -0.12 -0.05 -0.20 -0.04 1.67 1.26 1dfaA1 ARG 347 HG3 -0.33 -0.01 -0.10 -0.04 1.67 1.19 1dfaA1 ARG 347 HD2 -0.21 0.06 -0.08 -0.04 3.22 2.95 1dfaA1 ARG 347 HD3 -0.21 -0.03 -0.15 -0.04 3.22 2.79 1dfaA1 ASP 348 H -0.06 0.38 -0.30 -0.55 8.40 7.87 1dfaA1 ASP 348 HA -0.07 0.11 0.61 -0.75 4.63 4.52 1dfaA1 ASP 348 HB2 -0.06 0.05 0.06 -0.04 2.71 2.72 1dfaA1 ASP 348 HB3 -0.07 -0.03 0.04 -0.04 2.70 2.60 1dfaA1 GLY 349 H -0.04 0.31 -0.31 -0.55 8.43 7.84 1dfaA1 GLY 349 HA2 -0.07 0.06 0.42 -0.51 4.01 3.91 1dfaA1 GLY 349 HA3 -0.06 0.16 0.36 -0.51 4.01 3.96 1dfaA1 LEU 350 H -0.02 0.45 -0.27 -0.55 8.37 8.00 1dfaA1 LEU 350 HA 0.03 0.05 0.46 -0.75 4.35 4.13 1dfaA1 LEU 350 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 1dfaA1 LEU 350 HB3 0.00 0.13 0.01 -0.04 1.64 1.75 1dfaA1 LEU 350 HG -0.00 0.02 -0.24 -0.04 1.64 1.37 1dfaA1 LEU 350 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 1dfaA1 LEU 350 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1dfaA1 VAL 351 H -0.04 0.28 -0.32 -0.55 8.24 7.62 1dfaA1 VAL 351 HA -0.03 0.05 0.31 -0.75 4.13 3.71 1dfaA1 VAL 351 HB -0.06 0.09 0.13 -0.04 2.12 2.24 1dfaA1 VAL 351 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1dfaA1 VAL 351 HG23 -0.04 0.08 0.01 -0.04 0.95 0.96 1dfaA1 SER 352 H -0.06 0.33 -0.31 -0.55 8.46 7.88 1dfaA1 SER 352 HA -0.08 0.10 0.39 -0.75 4.49 4.15 1dfaA1 SER 352 HB2 -0.08 0.03 0.05 -0.04 3.95 3.92 1dfaA1 SER 352 HB3 -0.08 0.04 0.07 -0.04 3.93 3.92 1dfaA1 LEU 353 H -0.04 0.19 -0.55 -0.55 8.37 7.42 1dfaA1 LEU 353 HA -0.05 0.07 0.41 -0.75 4.35 4.02 1dfaA1 LEU 353 HB2 -0.08 0.11 0.06 -0.04 1.64 1.69 1dfaA1 LEU 353 HB3 -0.00 0.01 0.17 -0.04 1.64 1.77 1dfaA1 LEU 353 HG 0.03 -0.01 -0.33 -0.04 1.64 1.29 1dfaA1 LEU 353 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.67 1dfaA1 LEU 353 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1dfaA1 ALA 354 H -0.00 0.65 -0.11 -0.55 8.40 8.39 1dfaA1 ALA 354 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1dfaA1 ALA 354 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 1dfaA1 ARG 355 H -0.00 0.46 -0.24 -0.55 8.46 8.12 1dfaA1 ARG 355 HA 0.15 0.13 0.58 -0.75 4.34 4.44 1dfaA1 ARG 355 HB2 -0.09 0.06 0.10 -0.04 1.90 1.94 1dfaA1 ARG 355 HB3 -0.09 0.01 0.01 -0.04 1.80 1.69 1dfaA1 ARG 355 HG2 -0.03 0.10 0.06 -0.04 1.67 1.75 1dfaA1 ARG 355 HG3 -0.08 0.02 0.03 -0.04 1.67 1.60 1dfaA1 ARG 355 HD2 -0.32 -0.01 -0.07 -0.04 3.22 2.79 1dfaA1 ARG 355 HD3 -0.96 0.01 -0.02 -0.04 3.22 2.21 1dfaA1 SER 356 H 0.02 0.33 -0.49 -0.55 8.46 7.78 1dfaA1 SER 356 HA 0.05 0.01 0.47 -0.75 4.49 4.27 1dfaA1 SER 356 HB2 0.02 0.13 0.26 -0.04 3.95 4.33 1dfaA1 SER 356 HB3 -0.00 0.10 0.24 -0.04 3.93 4.23 1dfaA1 LEU 357 H 0.05 0.24 -0.48 -0.55 8.37 7.64 1dfaA1 LEU 357 HA 0.06 0.10 0.55 -0.75 4.35 4.31 1dfaA1 LEU 357 HB2 0.05 0.15 0.04 -0.04 1.64 1.84 1dfaA1 LEU 357 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.57 1dfaA1 LEU 357 HG 0.04 0.10 -0.05 -0.04 1.64 1.68 1dfaA1 LEU 357 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1dfaA1 LEU 357 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1dfaA1 GLY 358 H 0.11 0.30 -0.50 -0.55 8.43 7.79 1dfaA1 GLY 358 HA2 0.09 0.10 0.25 -0.51 4.01 3.94 1dfaA1 GLY 358 HA3 0.06 0.07 0.67 -0.51 4.01 4.30 1dfaA1 LEU 359 H 0.10 0.28 0.06 -0.55 8.37 8.27 1dfaA1 LEU 359 HA 0.05 0.07 0.74 -0.75 4.35 4.46 1dfaA1 LEU 359 HB2 0.06 0.02 -0.18 -0.04 1.64 1.50 1dfaA1 LEU 359 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1dfaA1 LEU 359 HG 0.04 0.04 -0.25 -0.04 1.64 1.43 1dfaA1 LEU 359 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.78 1dfaA1 LEU 359 HD23 0.00 -0.02 -0.39 -0.04 0.89 0.45 1dfaA1 VAL 360 H 0.06 0.72 0.34 -0.55 8.24 8.81 1dfaA1 VAL 360 HA 0.20 0.14 0.72 -0.75 4.13 4.44 1dfaA1 VAL 360 HB 0.06 -0.12 0.10 -0.04 2.12 2.12 1dfaA1 VAL 360 HG13 0.10 0.02 -0.09 -0.04 0.97 0.95 1dfaA1 VAL 360 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1dfaA1 VAL 361 H 0.11 0.21 0.17 -0.55 8.24 8.18 1dfaA1 VAL 361 HA 0.07 0.47 1.11 -0.75 4.13 5.03 1dfaA1 VAL 361 HB -0.02 -0.02 0.05 -0.04 2.12 2.10 1dfaA1 VAL 361 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1dfaA1 VAL 361 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 1dfaA1 SER 362 H 0.11 0.59 0.36 -0.55 8.46 8.98 1dfaA1 SER 362 HA 0.08 0.08 0.49 -0.75 4.49 4.40 1dfaA1 SER 362 HB2 0.12 -0.02 0.16 -0.04 3.95 4.17 1dfaA1 SER 362 HB3 0.09 0.06 -0.02 -0.04 3.93 4.02 1dfaA1 VAL 363 H 0.15 0.20 0.19 -0.55 8.24 8.24 1dfaA1 VAL 363 HA 0.14 0.38 1.10 -0.75 4.13 5.00 1dfaA1 VAL 363 HB 0.09 -0.03 -0.02 -0.04 2.12 2.13 1dfaA1 VAL 363 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1dfaA1 VAL 363 HG23 0.02 0.00 -0.19 -0.04 0.95 0.73 1dfaA1 ASN 364 H 0.17 0.51 0.33 -0.55 8.53 9.00 1dfaA1 ASN 364 HD21 0.27 -0.17 -0.87 -0.04 7.03 6.22 1dfaA1 ASN 364 HD22 0.06 -0.04 -0.12 -0.04 7.74 7.60 1dfaA1 ASN 364 HA 0.17 0.09 0.87 -0.75 4.76 5.14 1dfaA1 ASN 364 HB2 0.32 0.03 0.05 -0.04 2.88 3.24 1dfaA1 ASN 364 HB3 0.08 0.11 -0.02 -0.04 2.79 2.92 1dfaA1 ALA 365 H 0.08 0.11 0.21 -0.55 8.40 8.26 1dfaA1 ALA 365 HA 0.08 0.22 0.93 -0.75 4.34 4.81 1dfaA1 ALA 365 HB3 0.13 -0.01 0.12 -0.04 1.41 1.62 1dfaA1 GLU 366 H -0.19 0.53 0.42 -0.55 8.60 8.81 1dfaA1 GLU 366 HA -0.03 0.13 0.77 -0.75 4.29 4.40 1dfaA1 GLU 366 HB2 -0.08 -0.02 -0.09 -0.04 2.09 1.86 1dfaA1 GLU 366 HB3 -0.04 0.18 0.12 -0.04 1.99 2.21 1dfaA1 GLU 366 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1dfaA1 GLU 366 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1dfaA1 PRO 367 HA -0.05 0.38 0.86 -0.51 4.44 5.12 1dfaA1 PRO 367 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 1dfaA1 PRO 367 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1dfaA1 PRO 367 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 1dfaA1 PRO 367 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1dfaA1 PRO 367 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 1dfaA1 PRO 367 HD3 -0.02 0.09 0.22 -0.04 3.65 3.90 1dfaA1 ALA 368 H -0.05 0.17 -0.26 -0.55 8.40 7.72 1dfaA1 ALA 368 HA -0.07 0.11 0.40 -0.75 4.34 4.02 1dfaA1 ALA 368 HB3 -0.07 -0.03 -0.18 -0.04 1.41 1.09 1dfaA1 LYS 369 H -0.09 0.05 -0.05 -0.55 8.42 7.77 1dfaA1 LYS 369 HA -0.07 0.18 0.76 -0.75 4.32 4.44 1dfaA1 LYS 369 HB2 -0.09 0.05 0.01 -0.04 1.87 1.80 1dfaA1 LYS 369 HB3 -0.07 -0.15 0.06 -0.04 1.79 1.59 1dfaA1 LYS 369 HG2 -0.05 0.05 -0.09 -0.04 1.46 1.33 1dfaA1 LYS 369 HG3 -0.06 -0.07 -0.18 -0.04 1.46 1.12 1dfaA1 LYS 369 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 1dfaA1 LYS 369 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.51 1dfaA1 LYS 369 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1dfaA1 LYS 369 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1dfaA1 VAL 370 H -0.08 0.05 -0.06 -0.55 8.24 7.59 1dfaA1 VAL 370 HA -0.21 0.53 0.35 -0.75 4.13 4.04 1dfaA1 VAL 370 HB -0.07 -0.02 -0.36 -0.04 2.12 1.63 1dfaA1 VAL 370 HG13 -0.03 -0.10 -0.07 -0.04 0.97 0.73 1dfaA1 VAL 370 HG23 -0.10 0.10 -0.10 -0.04 0.95 0.81 1dfaA1 ASP 371 H -0.09 0.37 -0.34 -0.55 8.40 7.80 1dfaA1 ASP 371 HA -0.03 0.17 0.86 -0.75 4.63 4.88 1dfaA1 ASP 371 HB2 -0.03 0.08 0.06 -0.04 2.71 2.78 1dfaA1 ASP 371 HB3 -0.03 -0.11 0.18 -0.04 2.70 2.70 1dfaA1 MET 372 H -0.02 0.27 0.17 -0.55 8.47 8.35 1dfaA1 MET 372 HA -0.00 0.06 0.31 -0.75 4.52 4.13 1dfaA1 MET 372 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 1dfaA1 MET 372 HB3 0.00 0.03 0.21 -0.04 2.03 2.23 1dfaA1 MET 372 HG2 -0.00 0.03 0.04 -0.04 2.63 2.66 1dfaA1 MET 372 HG3 -0.01 -0.08 -0.09 -0.04 2.56 2.34 1dfaA1 MET 372 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1dfaA1 ASN 373 H -0.01 0.10 -0.69 -0.55 8.53 7.38 1dfaA1 ASN 373 HD21 0.01 0.06 -0.05 -0.04 7.03 7.00 1dfaA1 ASN 373 HD22 0.00 -0.05 -0.10 -0.04 7.74 7.55 1dfaA1 ASN 373 HA -0.00 0.05 0.08 -0.75 4.76 4.13 1dfaA1 ASN 373 HB2 0.02 0.20 0.32 -0.04 2.88 3.38 1dfaA1 ASN 373 HB3 0.02 -0.02 0.16 -0.04 2.79 2.92 1dfaA1 GLY 374 H -0.02 0.06 -0.55 -0.55 8.43 7.38 1dfaA1 GLY 374 HA2 0.20 0.24 0.89 -0.51 4.01 4.82 1dfaA1 GLY 374 HA3 0.07 -0.03 0.27 -0.51 4.01 3.82 1dfaA1 THR 375 H 0.00 0.18 0.16 -0.55 8.28 8.07 1dfaA1 LYS 376 H -0.01 0.00 0.08 -0.55 8.42 7.94 1dfaA1 LYS 376 HA -0.01 -0.05 0.42 -0.75 4.32 3.92 1dfaA1 LYS 376 HB2 -0.06 -0.06 -0.09 -0.04 1.87 1.62 1dfaA1 LYS 376 HB3 -0.11 0.13 0.13 -0.04 1.79 1.90 1dfaA1 LYS 376 HG2 -0.06 -0.00 0.01 -0.04 1.46 1.37 1dfaA1 LYS 376 HG3 -0.06 0.08 0.03 -0.04 1.46 1.47 1dfaA1 LYS 376 HD2 -0.02 -0.06 0.15 -0.04 1.69 1.71 1dfaA1 LYS 376 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.65 1dfaA1 LYS 376 HE2 -0.07 0.01 0.04 -0.04 2.99 2.94 1dfaA1 LYS 376 HE3 -0.06 0.07 0.09 -0.04 2.99 3.05 1dfaA1 HIS 377 H 0.03 0.08 0.17 -0.55 8.41 8.14 1dfaA1 HIS 377 HA -0.03 0.43 0.80 -0.75 4.63 5.08 1dfaA1 HIS 377 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.12 1dfaA1 HIS 377 HB3 -0.02 -0.19 0.21 -0.04 3.20 3.17 1dfaA1 HIS 377 HD2 -0.01 -0.22 -0.37 -0.04 6.97 6.33 1dfaA1 HIS 377 HE1 -0.01 0.03 0.05 -0.04 7.75 7.78 1dfaA1 LYS 378 H 0.19 0.18 0.14 -0.55 8.42 8.38 1dfaA1 LYS 378 HA 0.04 0.04 0.50 -0.75 4.32 4.15 1dfaA1 LYS 378 HB2 0.03 -0.03 0.03 -0.04 1.87 1.85 1dfaA1 LYS 378 HB3 0.02 0.02 0.03 -0.04 1.79 1.81 1dfaA1 LYS 378 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 1dfaA1 LYS 378 HG3 0.00 0.07 -0.13 -0.04 1.46 1.35 1dfaA1 LYS 378 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 1dfaA1 LYS 378 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1dfaA1 LYS 378 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1dfaA1 LYS 378 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1dfaA1 ILE 379 H -0.04 0.25 0.40 -0.55 8.25 8.31 1dfaA1 ILE 379 HA -0.13 0.19 1.00 -0.75 4.18 4.49 1dfaA1 ILE 379 HB -0.08 0.02 -0.16 -0.04 1.89 1.64 1dfaA1 ILE 379 HG12 -0.74 -0.00 -0.16 -0.04 1.49 0.55 1dfaA1 ILE 379 HG13 -0.30 0.28 0.36 -0.04 1.21 1.50 1dfaA1 ILE 379 HG23 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1dfaA1 ILE 379 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.77 1dfaA1 SER 380 H -0.30 0.47 0.16 -0.55 8.46 8.24 1dfaA1 SER 380 HA -0.33 0.13 0.74 -0.75 4.49 4.27 1dfaA1 SER 380 HB2 -0.11 -0.05 -0.13 -0.04 3.95 3.62 1dfaA1 SER 380 HB3 -0.13 -0.04 -0.26 -0.04 3.93 3.46 1dfaA1 TYR 381 H -0.06 0.59 0.36 -0.55 8.29 8.62 1dfaA1 TYR 381 HA -0.00 0.24 1.29 -0.75 4.56 5.33 1dfaA1 TYR 381 HB2 -0.01 -0.03 0.02 -0.04 3.06 2.99 1dfaA1 TYR 381 HB3 -0.00 0.02 -0.04 -0.04 2.98 2.91 1dfaA1 TYR 381 HD2 0.02 0.04 -0.16 -0.04 7.15 7.01 1dfaA1 TYR 381 HE2 0.02 -0.04 -0.14 -0.04 6.85 6.64 1dfaA1 ALA 382 H 0.07 0.64 0.33 -0.55 8.40 8.89 1dfaA1 ALA 382 HA -0.18 0.26 0.92 -0.75 4.34 4.59 1dfaA1 ALA 382 HB3 -0.24 -0.01 -0.01 -0.04 1.41 1.12 1dfaA1 ILE 383 H -0.24 0.70 0.31 -0.55 8.25 8.48 1dfaA1 ILE 383 HA -0.10 0.26 1.19 -0.75 4.18 4.77 1dfaA1 ILE 383 HB -0.03 0.02 0.05 -0.04 1.89 1.90 1dfaA1 ILE 383 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.26 1dfaA1 ILE 383 HG13 -0.08 -0.09 0.00 -0.04 1.21 1.00 1dfaA1 ILE 383 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.76 1dfaA1 ILE 383 HD13 -0.01 0.03 -0.21 -0.04 0.88 0.64 1dfaA1 TYR 384 H 0.07 0.62 0.35 -0.55 8.29 8.77 1dfaA1 TYR 384 HA -0.05 0.24 1.02 -0.75 4.56 5.01 1dfaA1 TYR 384 HB2 0.01 -0.07 0.12 -0.04 3.06 3.08 1dfaA1 TYR 384 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.94 1dfaA1 TYR 384 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.99 1dfaA1 TYR 384 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1dfaA1 MET 385 H 0.05 0.58 0.40 -0.55 8.47 8.95 1dfaA1 MET 385 HA 0.06 0.48 1.10 -0.75 4.52 5.40 1dfaA1 MET 385 HB2 -0.00 -0.11 0.08 -0.04 2.15 2.08 1dfaA1 MET 385 HB3 0.02 0.00 -0.03 -0.04 2.03 1.98 1dfaA1 MET 385 HG2 0.01 0.05 -0.29 -0.04 2.63 2.35 1dfaA1 MET 385 HG3 -0.03 0.06 -0.33 -0.04 2.56 2.22 1dfaA1 MET 385 HE3 -0.06 -0.00 -0.14 -0.04 2.10 1.86 1dfaA1 SER 386 H 0.05 0.63 0.40 -0.55 8.46 8.98 1dfaA1 SER 386 HA 0.01 0.15 0.83 -0.75 4.49 4.73 1dfaA1 SER 386 HB2 0.02 -0.05 0.21 -0.04 3.95 4.09 1dfaA1 SER 386 HB3 0.04 0.09 -0.09 -0.04 3.93 3.92 1dfaA1 GLY 387 H -0.01 0.05 0.25 -0.55 8.43 8.17 1dfaA1 GLY 387 HA2 0.00 0.12 0.27 -0.51 4.01 3.90 1dfaA1 GLY 387 HA3 -0.01 0.20 0.79 -0.51 4.01 4.49 1dfaA1 GLY 388 H -0.03 0.04 0.23 -0.55 8.43 8.12 1dfaA1 GLY 388 HA2 -0.06 0.09 0.41 -0.51 4.01 3.94 1dfaA1 GLY 388 HA3 -0.06 0.12 0.52 -0.51 4.01 4.08 1dfaA1 ASP 389 H -0.14 0.25 0.28 -0.55 8.40 8.25 1dfaA1 ASP 389 HA -0.29 0.08 0.54 -0.75 4.63 4.20 1dfaA1 ASP 389 HB2 -0.32 0.06 0.10 -0.04 2.71 2.51 1dfaA1 ASP 389 HB3 -0.71 0.06 0.08 -0.04 2.70 2.09 1dfaA1 VAL 390 H -0.22 0.33 -0.30 -0.55 8.24 7.49 1dfaA1 VAL 390 HA -0.26 0.12 0.38 -0.75 4.13 3.62 1dfaA1 VAL 390 HB -0.04 -0.06 -0.05 -0.04 2.12 1.94 1dfaA1 VAL 390 HG13 0.06 0.03 -0.33 -0.04 0.97 0.68 1dfaA1 VAL 390 HG23 0.09 0.03 0.04 -0.04 0.95 1.07 1dfaA1 LEU 391 H -0.12 0.05 -0.60 -0.55 8.37 7.16 1dfaA1 LEU 391 HA -0.05 0.14 0.37 -0.75 4.35 4.06 1dfaA1 LEU 391 HB2 -0.04 -0.02 -0.24 -0.04 1.64 1.30 1dfaA1 LEU 391 HB3 -0.07 0.05 -0.05 -0.04 1.64 1.54 1dfaA1 LEU 391 HG -0.05 0.02 -0.26 -0.04 1.64 1.31 1dfaA1 LEU 391 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1dfaA1 LEU 391 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.58 1dfaA1 LEU 392 H -0.17 0.50 -0.12 -0.55 8.37 8.03 1dfaA1 LEU 392 HA -0.14 0.05 0.27 -0.75 4.35 3.77 1dfaA1 LEU 392 HB2 -0.18 -0.05 0.11 -0.04 1.64 1.48 1dfaA1 LEU 392 HB3 -0.16 0.04 -0.08 -0.04 1.64 1.39 1dfaA1 LEU 392 HG -0.13 0.44 -0.06 -0.04 1.64 1.86 1dfaA1 LEU 392 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1dfaA1 LEU 392 HD23 -0.09 -0.05 -0.12 -0.04 0.89 0.58 1dfaA1 ASN 393 H -0.22 0.26 -0.67 -0.55 8.53 7.36 1dfaA1 ASN 393 HD21 0.27 0.03 -0.05 -0.04 7.03 7.23 1dfaA1 ASN 393 HD22 0.24 -0.06 -0.01 -0.04 7.74 7.87 1dfaA1 ASN 393 HA -0.04 0.05 0.38 -0.75 4.76 4.40 1dfaA1 ASN 393 HB2 -0.28 0.29 0.12 -0.04 2.88 2.97 1dfaA1 ASN 393 HB3 0.05 0.06 -0.10 -0.04 2.79 2.75 1dfaA1 VAL 394 H -0.06 0.32 -0.48 -0.55 8.24 7.47 1dfaA1 VAL 394 HA 0.01 0.13 0.72 -0.75 4.13 4.25 1dfaA1 VAL 394 HB -0.02 0.10 0.09 -0.04 2.12 2.25 1dfaA1 VAL 394 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.73 1dfaA1 VAL 394 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1dfaA1 LEU 395 H -0.07 0.56 0.02 -0.55 8.37 8.33 1dfaA1 LEU 395 HA -0.04 0.00 0.35 -0.75 4.35 3.91 1dfaA1 LEU 395 HB2 -0.13 0.05 0.02 -0.04 1.64 1.54 1dfaA1 LEU 395 HB3 -0.13 0.11 0.06 -0.04 1.64 1.64 1dfaA1 LEU 395 HG -0.06 0.04 -0.06 -0.04 1.64 1.52 1dfaA1 LEU 395 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.73 1dfaA1 LEU 395 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1dfaA1 SER 396 H -0.11 0.24 -0.64 -0.55 8.46 7.40 1dfaA1 SER 396 HA -0.51 0.19 0.52 -0.75 4.49 3.93 1dfaA1 SER 396 HB2 -0.04 -0.15 0.17 -0.04 3.95 3.89 1dfaA1 SER 396 HB3 -0.23 0.13 -0.16 -0.04 3.93 3.64 1dfaA1 LYS 397 H 0.03 0.24 -0.79 -0.55 8.42 7.34 1dfaA1 LYS 397 HA 0.12 0.14 0.78 -0.75 4.32 4.60 1dfaA1 LYS 397 HB2 0.08 0.17 -0.04 -0.04 1.87 2.04 1dfaA1 LYS 397 HB3 0.11 -0.13 0.06 -0.04 1.79 1.79 1dfaA1 LYS 397 HG2 0.07 -0.06 -0.08 -0.04 1.46 1.35 1dfaA1 LYS 397 HG3 0.05 0.03 -0.33 -0.04 1.46 1.17 1dfaA1 LYS 397 HD2 0.05 0.10 -0.10 -0.04 1.69 1.70 1dfaA1 LYS 397 HD3 0.07 -0.13 -0.11 -0.04 1.68 1.47 1dfaA1 LYS 397 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.90 1dfaA1 LYS 397 HE3 0.05 -0.10 -0.03 -0.04 2.99 2.87 1dfaA1 CYS 398 H 0.11 0.29 -0.13 -0.55 8.50 8.22 1dfaA1 CYS 398 HA 0.15 0.06 0.57 -0.75 4.58 4.60 1dfaA1 CYS 398 HB2 0.12 0.14 -0.16 -0.04 2.97 3.03 1dfaA1 CYS 398 HB3 0.09 -0.22 -0.02 -0.04 2.97 2.77 1dfaA1 ALA 399 H 0.08 0.01 0.13 -0.55 8.40 8.08 1dfaA1 ALA 399 HA -0.05 0.26 0.67 -0.75 4.34 4.47 1dfaA1 ALA 399 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.27 1dfaA1 GLY 400 H 0.05 -0.00 0.06 -0.55 8.43 7.99 1dfaA1 GLY 400 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1dfaA1 GLY 400 HA3 0.03 0.13 0.34 -0.51 4.01 4.00 1dfaA1 SER 401 H 0.01 0.05 0.22 -0.55 8.46 8.20 1dfaA1 SER 401 HA 0.04 0.24 0.57 -0.75 4.49 4.58 1dfaA1 SER 401 HB2 0.01 0.08 0.07 -0.04 3.95 4.07 1dfaA1 SER 401 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 1dfaA1 LYS 402 H 0.04 0.03 -0.11 -0.55 8.42 7.82 1dfaA1 LYS 402 HA 0.05 0.27 0.81 -0.75 4.32 4.69 1dfaA1 LYS 402 HB2 0.02 -0.06 0.05 -0.04 1.87 1.85 1dfaA1 LYS 402 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1dfaA1 LYS 402 HG2 0.04 0.07 0.20 -0.04 1.46 1.73 1dfaA1 LYS 402 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 1dfaA1 LYS 402 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 1dfaA1 LYS 402 HD3 0.01 0.00 0.05 -0.04 1.68 1.71 1dfaA1 LYS 402 HE2 0.02 0.12 0.09 -0.04 2.99 3.18 1dfaA1 LYS 402 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 1dfaA1 LYS 403 H 0.08 0.04 -0.73 -0.55 8.42 7.25 1dfaA1 LYS 403 HA 0.05 0.16 0.83 -0.75 4.32 4.60 1dfaA1 LYS 403 HB2 0.06 -0.10 -0.04 -0.04 1.87 1.75 1dfaA1 LYS 403 HB3 0.04 0.00 -0.15 -0.04 1.79 1.64 1dfaA1 LYS 403 HG2 0.04 -0.00 -0.19 -0.04 1.46 1.27 1dfaA1 LYS 403 HG3 0.05 -0.09 -0.35 -0.04 1.46 1.03 1dfaA1 LYS 403 HD2 0.03 -0.23 0.01 -0.04 1.69 1.45 1dfaA1 LYS 403 HD3 0.01 0.01 -0.26 -0.04 1.68 1.40 1dfaA1 LYS 403 HE2 0.02 0.19 0.05 -0.04 2.99 3.20 1dfaA1 LYS 403 HE3 0.04 0.29 -0.14 -0.04 2.99 3.13 1dfaA1 PHE 404 H 0.19 0.27 -0.07 -0.55 8.34 8.18 1dfaA1 PHE 404 HA -0.00 0.24 0.36 -0.75 4.62 4.47 1dfaA1 PHE 404 HB2 -0.01 0.11 -0.13 -0.04 3.15 3.07 1dfaA1 PHE 404 HB3 -0.01 -0.06 -0.00 -0.04 3.06 2.94 1dfaA1 PHE 404 HD2 -0.01 0.07 -0.22 -0.04 7.28 7.08 1dfaA1 PHE 404 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1dfaA1 PHE 404 HZ -0.00 -0.10 -0.07 -0.04 7.32 7.10 1dfaA1 ARG 405 H -0.79 0.38 -0.06 -0.55 8.46 7.44 1dfaA1 ARG 405 HA -0.26 0.13 0.53 -0.75 4.34 3.98 1dfaA1 ARG 405 HB2 -0.24 -0.08 -0.07 -0.04 1.90 1.47 1dfaA1 ARG 405 HB3 -0.18 0.03 0.01 -0.04 1.80 1.62 1dfaA1 ARG 405 HG2 -0.10 0.15 -0.33 -0.04 1.67 1.35 1dfaA1 ARG 405 HG3 -0.09 -0.12 -0.10 -0.04 1.67 1.33 1dfaA1 ARG 405 HD2 -0.04 -0.12 -0.07 -0.04 3.22 2.95 1dfaA1 ARG 405 HD3 -0.06 0.00 0.04 -0.04 3.22 3.16 1dfaA1 PRO 406 HA -0.18 0.04 0.48 -0.51 4.44 4.26 1dfaA1 PRO 406 HB2 -0.04 0.08 -0.10 -0.04 2.28 2.18 1dfaA1 PRO 406 HB3 0.04 0.00 0.06 -0.04 2.02 2.07 1dfaA1 PRO 406 HG2 0.01 0.00 0.02 -0.04 2.03 2.03 1dfaA1 PRO 406 HG3 0.11 0.03 0.01 -0.04 2.03 2.13 1dfaA1 PRO 406 HD2 -0.10 0.07 0.12 -0.04 3.68 3.72 1dfaA1 PRO 406 HD3 -0.08 0.14 0.12 -0.04 3.65 3.78 1dfaA1 ALA 407 H -0.03 0.03 0.14 -0.55 8.40 7.99 1dfaA1 ALA 407 HA -0.08 0.16 0.24 -0.75 4.34 3.90 1dfaA1 ALA 407 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1dfaA1 PRO 408 HA -0.05 -0.04 0.41 -0.51 4.44 4.24 1dfaA1 PRO 408 HB2 0.12 0.17 -0.02 -0.04 2.28 2.50 1dfaA1 PRO 408 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 1dfaA1 PRO 408 HG2 -0.28 0.08 0.05 -0.04 2.03 1.84 1dfaA1 PRO 408 HG3 -0.29 -0.08 0.12 -0.04 2.03 1.73 1dfaA1 PRO 408 HD2 0.03 0.10 0.08 -0.04 3.68 3.85 1dfaA1 PRO 408 HD3 -0.10 0.11 -0.19 -0.04 3.65 3.43 1dfaA1 ALA 409 H 0.00 0.02 0.15 -0.55 8.40 8.03 1dfaA1 ALA 409 HA 0.02 0.14 0.46 -0.75 4.34 4.20 1dfaA1 ALA 409 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1dfaA1 ALA 410 H 0.05 0.00 -0.02 -0.55 8.40 7.89 1dfaA1 ALA 410 HA 0.04 0.20 0.72 -0.75 4.34 4.55 1dfaA1 ALA 410 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1dfaA1 ALA 411 H 0.04 0.07 0.11 -0.55 8.40 8.08 1dfaA1 ALA 411 HA 0.07 0.12 0.58 -0.75 4.34 4.36 1dfaA1 ALA 411 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1dfaA1 PHE 412 H -0.30 0.19 0.16 -0.55 8.34 7.84 1dfaA1 PHE 412 HA 0.00 0.16 0.79 -0.75 4.62 4.82 1dfaA1 PHE 412 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1dfaA1 PHE 412 HB3 0.00 0.02 -0.17 -0.04 3.06 2.87 1dfaA1 PHE 412 HD2 0.00 0.07 -0.23 -0.04 7.28 7.09 1dfaA1 PHE 412 HE2 0.00 0.03 -0.08 -0.04 7.38 7.30 1dfaA1 PHE 412 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1dfaA1 ALA 413 H 0.17 0.16 0.15 -0.55 8.40 8.33 1dfaA1 ALA 413 HA -0.06 0.19 0.88 -0.75 4.34 4.59 1dfaA1 ALA 413 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1dfaA1 ARG 414 H 0.02 0.18 0.07 -0.55 8.46 8.19 1dfaA1 ARG 414 HA 0.12 0.10 0.73 -0.75 4.34 4.54 1dfaA1 ARG 414 HB2 0.04 -0.04 0.20 -0.04 1.90 2.07 1dfaA1 ARG 414 HB3 0.07 0.19 0.09 -0.04 1.80 2.11 1dfaA1 ARG 414 HG2 0.22 0.06 -0.01 -0.04 1.67 1.90 1dfaA1 ARG 414 HG3 0.05 -0.15 -0.03 -0.04 1.67 1.49 1dfaA1 ARG 414 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 1dfaA1 ARG 414 HD3 0.07 0.16 -0.01 -0.04 3.22 3.40 1dfaA1 GLU 415 H 0.05 0.17 0.14 -0.55 8.60 8.41 1dfaA1 GLU 415 HA 0.01 0.04 0.62 -0.75 4.29 4.21 1dfaA1 GLU 415 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.09 1dfaA1 GLU 415 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1dfaA1 GLU 415 HG2 0.05 0.05 -0.04 -0.04 2.34 2.35 1dfaA1 GLU 415 HG3 0.03 -0.02 0.04 -0.04 2.34 2.36 1dfaA1 CYS 416 H -0.02 0.01 0.18 -0.55 8.50 8.12 1dfaA1 CYS 416 HA -0.12 0.21 0.78 -0.75 4.58 4.69 1dfaA1 CYS 416 HB2 -0.04 -0.11 0.04 -0.04 2.97 2.82 1dfaA1 CYS 416 HB3 -0.06 0.10 -0.07 -0.04 2.97 2.90 1dfaA1 ARG 417 H -0.58 0.53 0.34 -0.55 8.46 8.19 1dfaA1 ARG 417 HA -0.16 0.07 0.81 -0.75 4.34 4.31 1dfaA1 ARG 417 HB2 -1.47 0.01 0.08 -0.04 1.90 0.47 1dfaA1 ARG 417 HB3 -0.19 -0.00 0.06 -0.04 1.80 1.63 1dfaA1 ARG 417 HG2 -0.32 0.10 -0.16 -0.04 1.67 1.24 1dfaA1 ARG 417 HG3 -0.17 0.06 -0.28 -0.04 1.67 1.24 1dfaA1 ARG 417 HD2 -0.05 -0.09 -0.04 -0.04 3.22 2.99 1dfaA1 ARG 417 HD3 -0.09 0.01 -0.16 -0.04 3.22 2.93 1dfaA1 GLY 418 H -0.05 0.06 0.15 -0.55 8.43 8.05 1dfaA1 GLY 418 HA2 0.17 0.27 0.84 -0.51 4.01 4.78 1dfaA1 GLY 418 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1dfaA1 PHE 419 H -0.01 0.54 0.25 -0.55 8.34 8.57 1dfaA1 PHE 419 HA -0.03 0.02 0.47 -0.75 4.62 4.32 1dfaA1 PHE 419 HB2 0.11 0.01 0.12 -0.04 3.15 3.36 1dfaA1 PHE 419 HB3 0.19 0.15 -0.12 -0.04 3.06 3.23 1dfaA1 PHE 419 HD2 0.21 0.11 -0.38 -0.04 7.28 7.17 1dfaA1 PHE 419 HE2 0.10 0.07 -0.28 -0.04 7.38 7.23 1dfaA1 PHE 419 HZ 0.07 -0.04 -0.16 -0.04 7.32 7.15 1dfaA1 TYR 420 H 0.19 0.13 0.20 -0.55 8.29 8.27 1dfaA1 TYR 420 HA 0.06 0.21 0.84 -0.75 4.56 4.91 1dfaA1 TYR 420 HB2 0.06 -0.07 0.19 -0.04 3.06 3.20 1dfaA1 TYR 420 HB3 -0.04 0.10 0.15 -0.04 2.98 3.15 1dfaA1 TYR 420 HD2 0.01 0.11 0.07 -0.04 7.15 7.30 1dfaA1 TYR 420 HE2 0.01 0.02 -0.11 -0.04 6.85 6.74 1dfaA1 PHE 421 H -0.40 0.30 0.28 -0.55 8.34 7.97 1dfaA1 PHE 421 HA 0.15 0.16 1.05 -0.75 4.62 5.23 1dfaA1 PHE 421 HB2 0.04 -0.04 -0.05 -0.04 3.15 3.05 1dfaA1 PHE 421 HB3 0.12 0.01 -0.27 -0.04 3.06 2.87 1dfaA1 PHE 421 HD2 -0.19 0.01 -0.13 -0.04 7.28 6.93 1dfaA1 PHE 421 HE2 -0.14 -0.06 -0.20 -0.04 7.38 6.95 1dfaA1 PHE 421 HZ -0.15 -0.02 -0.16 -0.04 7.32 6.95 1dfaA1 GLU 422 H 0.20 0.70 0.34 -0.55 8.60 9.29 1dfaA1 GLU 422 HA -0.02 0.14 0.83 -0.75 4.29 4.48 1dfaA1 GLU 422 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 1dfaA1 GLU 422 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1dfaA1 GLU 422 HG2 0.07 0.04 -0.15 -0.04 2.34 2.26 1dfaA1 GLU 422 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1dfaA1 LEU 423 H 0.07 0.16 0.14 -0.55 8.37 8.20 1dfaA1 LEU 423 HA 0.11 0.53 1.08 -0.75 4.35 5.31 1dfaA1 LEU 423 HB2 0.11 -0.01 0.07 -0.04 1.64 1.77 1dfaA1 LEU 423 HB3 0.19 -0.04 -0.19 -0.04 1.64 1.56 1dfaA1 LEU 423 HG 0.08 -0.02 -0.16 -0.04 1.64 1.49 1dfaA1 LEU 423 HD13 0.19 0.02 -0.17 -0.04 0.93 0.92 1dfaA1 LEU 423 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.66 1dfaA1 GLN 424 H 0.13 0.44 0.29 -0.55 8.47 8.77 1dfaA1 GLN 424 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1dfaA1 GLN 424 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 1dfaA1 GLN 424 HA 0.06 0.17 0.87 -0.75 4.36 4.71 1dfaA1 GLN 424 HB2 0.04 -0.02 0.19 -0.04 2.15 2.32 1dfaA1 GLN 424 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1dfaA1 GLN 424 HG2 0.03 0.05 -0.19 -0.04 2.40 2.26 1dfaA1 GLN 424 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.32 1dfaA1 GLU 425 H 0.01 0.19 0.13 -0.55 8.60 8.38 1dfaA1 GLU 425 HA -0.97 0.03 0.61 -0.75 4.29 3.20 1dfaA1 GLU 425 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 1dfaA1 GLU 425 HB3 -0.09 -0.01 0.19 -0.04 1.99 2.04 1dfaA1 GLU 425 HG2 -0.26 0.16 -0.22 -0.04 2.34 1.99 1dfaA1 GLU 425 HG3 -0.53 -0.05 0.02 -0.04 2.34 1.75 1dfaA1 LEU 426 H -0.49 0.47 0.48 -0.55 8.37 8.28 1dfaA1 LEU 426 HA -0.09 0.14 0.88 -0.75 4.35 4.52 1dfaA1 LEU 426 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 1dfaA1 LEU 426 HB3 -0.04 -0.16 0.15 -0.04 1.64 1.55 1dfaA1 LEU 426 HG -0.06 0.10 -0.01 -0.04 1.64 1.62 1dfaA1 LEU 426 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.72 1dfaA1 LEU 426 HD23 -0.03 -0.00 -0.39 -0.04 0.89 0.42 1dfaA1 LYS 427 H -0.04 0.08 0.15 -0.55 8.42 8.06 1dfaA1 LYS 427 HA -0.04 0.11 0.56 -0.75 4.32 4.20 1dfaA1 LYS 427 HB2 -0.01 -0.08 0.19 -0.04 1.87 1.93 1dfaA1 LYS 427 HB3 -0.02 0.00 0.13 -0.04 1.79 1.87 1dfaA1 LYS 427 HG2 -0.00 -0.08 0.04 -0.04 1.46 1.37 1dfaA1 LYS 427 HG3 0.00 0.30 -0.26 -0.04 1.46 1.46 1dfaA1 LYS 427 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1dfaA1 LYS 427 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1dfaA1 LYS 427 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1dfaA1 LYS 427 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1dfaA1 GLU 428 H -0.01 0.06 0.14 -0.55 8.60 8.24 1dfaA1 GLU 428 HA 0.02 0.34 0.17 -0.75 4.29 4.07 1dfaA1 GLU 428 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 1dfaA1 GLU 428 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1dfaA1 GLU 428 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 1dfaA1 GLU 428 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1dfaA1 ASP 429 H 0.05 0.22 0.36 -0.55 8.40 8.48 1dfaA1 ASP 429 HA 0.03 0.05 0.38 -0.75 4.63 4.33 1dfaA1 ASP 429 HB2 0.05 0.11 -0.47 -0.04 2.71 2.36 1dfaA1 ASP 429 HB3 0.09 0.03 -0.15 -0.04 2.70 2.63 1dfaA1 ASP 430 H 0.05 0.11 0.17 -0.55 8.40 8.18 1dfaA1 ASP 430 HA -0.10 0.40 0.90 -0.75 4.63 5.07 1dfaA1 ASP 430 HB2 0.08 -0.07 0.20 -0.04 2.71 2.87 1dfaA1 ASP 430 HB3 -0.12 0.09 0.09 -0.04 2.70 2.72 1dfaA1 TYR 431 H -0.29 0.59 0.28 -0.55 8.29 8.31 1dfaA1 TYR 431 HA 0.22 0.22 0.79 -0.75 4.56 5.03 1dfaA1 TYR 431 HB2 0.06 -0.03 -0.14 -0.04 3.06 2.90 1dfaA1 TYR 431 HB3 0.04 -0.08 -0.30 -0.04 2.98 2.60 1dfaA1 TYR 431 HD2 0.00 0.18 -0.40 -0.04 7.15 6.89 1dfaA1 TYR 431 HE2 -0.01 -0.01 -0.31 -0.04 6.85 6.47 1dfaA1 TYR 432 H 0.51 0.24 0.11 -0.55 8.29 8.60 1dfaA1 TYR 432 HA 0.14 0.26 0.91 -0.75 4.56 5.13 1dfaA1 TYR 432 HB2 0.16 -0.01 0.17 -0.04 3.06 3.34 1dfaA1 TYR 432 HB3 0.10 0.05 0.12 -0.04 2.98 3.21 1dfaA1 TYR 432 HD2 0.08 0.13 -0.19 -0.04 7.15 7.13 1dfaA1 TYR 432 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 1dfaA1 GLY 433 H 0.36 0.03 0.11 -0.55 8.43 8.39 1dfaA1 GLY 433 HA2 0.40 -0.07 0.39 -0.51 4.01 4.22 1dfaA1 GLY 433 HA3 0.19 0.29 0.94 -0.51 4.01 4.93 1dfaA1 ILE 434 H 0.17 0.19 0.17 -0.55 8.25 8.24 1dfaA1 ILE 434 HA 0.03 0.25 0.84 -0.75 4.18 4.55 1dfaA1 ILE 434 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 1dfaA1 ILE 434 HG12 -0.17 -0.05 -0.01 -0.04 1.49 1.23 1dfaA1 ILE 434 HG13 -0.35 -0.03 -0.28 -0.04 1.21 0.51 1dfaA1 ILE 434 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1dfaA1 ILE 434 HD13 -0.53 0.00 -0.16 -0.04 0.88 0.15 1dfaA1 THR 435 H -0.01 0.58 0.17 -0.55 8.28 8.48 1dfaA1 THR 435 HA -0.00 0.14 1.01 -0.75 4.39 4.79 1dfaA1 THR 435 HB -0.01 -0.08 0.02 -0.04 4.32 4.21 1dfaA1 THR 435 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.95 1dfaA1 LEU 436 H -0.01 0.17 0.13 -0.55 8.37 8.12 1dfaA1 LEU 436 HA -0.03 0.27 0.55 -0.75 4.35 4.38 1dfaA1 LEU 436 HB2 0.04 0.08 -0.01 -0.04 1.64 1.71 1dfaA1 LEU 436 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 1dfaA1 LEU 436 HG -0.02 -0.19 -0.01 -0.04 1.64 1.38 1dfaA1 LEU 436 HD13 -0.24 0.03 -0.34 -0.04 0.93 0.33 1dfaA1 LEU 436 HD23 0.16 0.01 -0.33 -0.04 0.89 0.68 1dfaA1 SER 437 H 0.01 0.12 0.25 -0.55 8.46 8.30 1dfaA1 SER 437 HA 0.03 0.13 0.50 -0.75 4.49 4.39 1dfaA1 SER 437 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 1dfaA1 SER 437 HB3 0.01 0.11 0.18 -0.04 3.93 4.19 1dfaA1 ASP 438 H 0.05 0.17 0.19 -0.55 8.40 8.26 1dfaA1 ASP 438 HA 0.16 0.14 0.34 -0.75 4.63 4.52 1dfaA1 ASP 438 HB2 0.04 -0.05 0.13 -0.04 2.71 2.79 1dfaA1 ASP 438 HB3 0.08 0.05 0.05 -0.04 2.70 2.84 1dfaA1 ASP 439 H 0.07 -0.10 -0.56 -0.55 8.40 7.27 1dfaA1 ASP 439 HA 0.04 0.32 1.03 -0.75 4.63 5.27 1dfaA1 ASP 439 HB2 0.02 -0.08 0.03 -0.04 2.71 2.64 1dfaA1 ASP 439 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1dfaA1 SER 440 H 0.04 0.33 -0.16 -0.55 8.46 8.13 1dfaA1 SER 440 HA -0.04 0.15 0.52 -0.75 4.49 4.36 1dfaA1 SER 440 HB2 -0.01 0.01 0.22 -0.04 3.95 4.13 1dfaA1 SER 440 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 1dfaA1 ASP 441 H -0.06 0.13 0.17 -0.55 8.40 8.09 1dfaA1 ASP 441 HA -0.22 0.23 0.59 -0.75 4.63 4.48 1dfaA1 ASP 441 HB2 -0.03 0.06 0.15 -0.04 2.71 2.85 1dfaA1 ASP 441 HB3 -0.04 0.04 0.12 -0.04 2.70 2.77 1dfaA1 HIS 442 H -0.05 -0.05 -0.42 -0.55 8.41 7.34 1dfaA1 HIS 442 HA -0.05 -0.01 0.15 -0.75 4.63 3.97 1dfaA1 HIS 442 HB2 -0.16 0.23 0.22 -0.04 3.26 3.51 1dfaA1 HIS 442 HB3 -0.29 -0.11 0.17 -0.04 3.20 2.93 1dfaA1 HIS 442 HD2 -0.02 0.03 -0.20 -0.04 6.97 6.74 1dfaA1 HIS 442 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1dfaA1 GLN 443 H 0.04 -0.05 -0.37 -0.55 8.47 7.54 1dfaA1 GLN 443 HE21 0.05 0.34 -0.00 -0.04 6.97 7.32 1dfaA1 GLN 443 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 1dfaA1 GLN 443 HA 0.05 0.30 1.02 -0.75 4.36 4.98 1dfaA1 GLN 443 HB2 0.02 -0.14 -0.08 -0.04 2.15 1.91 1dfaA1 GLN 443 HB3 -0.02 0.08 -0.07 -0.04 2.02 1.98 1dfaA1 GLN 443 HG2 0.04 0.06 -0.24 -0.04 2.40 2.22 1dfaA1 GLN 443 HG3 0.04 -0.02 -0.39 -0.04 2.39 1.98 1dfaA1 PHE 444 H -0.26 0.73 0.32 -0.55 8.34 8.58 1dfaA1 PHE 444 HA -0.02 0.05 0.66 -0.75 4.62 4.56 1dfaA1 PHE 444 HB2 -0.04 0.09 0.02 -0.04 3.15 3.17 1dfaA1 PHE 444 HB3 -0.02 -0.04 -0.34 -0.04 3.06 2.61 1dfaA1 PHE 444 HD2 -0.04 0.03 -0.24 -0.04 7.28 6.98 1dfaA1 PHE 444 HE2 -0.05 0.02 -0.20 -0.04 7.38 7.11 1dfaA1 PHE 444 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.16 1dfaA1 LEU 445 H 0.11 0.52 0.26 -0.55 8.37 8.72 1dfaA1 LEU 445 HA -0.19 0.25 0.90 -0.75 4.35 4.56 1dfaA1 LEU 445 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1dfaA1 LEU 445 HB3 -0.02 0.11 -0.12 -0.04 1.64 1.57 1dfaA1 LEU 445 HG 0.01 0.12 -0.12 -0.04 1.64 1.60 1dfaA1 LEU 445 HD13 -0.01 -0.04 -0.30 -0.04 0.93 0.54 1dfaA1 LEU 445 HD23 0.02 0.04 -0.19 -0.04 0.89 0.72 1dfaA1 LEU 446 H -0.19 0.65 0.20 -0.55 8.37 8.47 1dfaA1 LEU 446 HA -0.14 0.05 0.64 -0.75 4.35 4.15 1dfaA1 LEU 446 HB2 -0.18 -0.02 0.17 -0.04 1.64 1.57 1dfaA1 LEU 446 HB3 -0.17 -0.01 0.23 -0.04 1.64 1.65 1dfaA1 LEU 446 HG -0.53 0.05 0.00 -0.04 1.64 1.12 1dfaA1 LEU 446 HD13 -0.47 0.00 -0.02 -0.04 0.93 0.40 1dfaA1 LEU 446 HD23 -0.57 0.01 -0.03 -0.04 0.89 0.27 1dfaA1 ALA 447 H -0.09 0.71 0.13 -0.55 8.40 8.60 1dfaA1 ALA 447 HA -0.05 0.10 0.17 -0.75 4.34 3.81 1dfaA1 ALA 447 HB3 -0.06 -0.00 -0.15 -0.04 1.41 1.15 1dfaA1 ASN 448 H -0.08 0.01 -0.38 -0.55 8.53 7.53 1dfaA1 ASN 448 HD21 -0.05 0.28 0.18 -0.04 7.03 7.40 1dfaA1 ASN 448 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.67 1dfaA1 ASN 448 HA -0.09 0.21 0.64 -0.75 4.76 4.78 1dfaA1 ASN 448 HB2 -0.13 0.14 0.21 -0.04 2.88 3.06 1dfaA1 ASN 448 HB3 -0.08 -0.01 0.11 -0.04 2.79 2.77 1dfaA1 GLN 449 H -0.06 0.37 -0.55 -0.55 8.47 7.69 1dfaA1 GLN 449 HE21 0.17 0.55 0.08 -0.04 6.97 7.73 1dfaA1 GLN 449 HE22 0.13 0.26 -0.55 -0.04 7.69 7.49 1dfaA1 GLN 449 HA -0.01 0.07 0.19 -0.75 4.36 3.87 1dfaA1 GLN 449 HB2 -0.03 0.26 0.34 -0.04 2.15 2.67 1dfaA1 GLN 449 HB3 0.12 0.12 0.20 -0.04 2.02 2.42 1dfaA1 GLN 449 HG2 0.03 -0.00 -0.09 -0.04 2.40 2.29 1dfaA1 GLN 449 HG3 -0.02 -0.07 -0.44 -0.04 2.39 1.82 1dfaA1 VAL 450 H -0.04 -0.04 -0.34 -0.55 8.24 7.27 1dfaA1 VAL 450 HA 0.17 0.23 0.63 -0.75 4.13 4.40 1dfaA1 VAL 450 HB 0.03 -0.13 0.04 -0.04 2.12 2.01 1dfaA1 VAL 450 HG13 0.39 0.05 -0.10 -0.04 0.97 1.26 1dfaA1 VAL 450 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.79 1dfaA1 VAL 451 H 0.10 0.46 0.32 -0.55 8.24 8.57 1dfaA1 VAL 451 HA -0.10 0.12 0.66 -0.75 4.13 4.05 1dfaA1 VAL 451 HB 0.00 0.00 0.17 -0.04 2.12 2.26 1dfaA1 VAL 451 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.71 1dfaA1 VAL 451 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1dfaA1 VAL 452 H -0.38 0.68 0.45 -0.55 8.24 8.44 1dfaA1 VAL 452 HA -0.08 0.21 1.16 -0.75 4.13 4.66 1dfaA1 VAL 452 HB 0.06 0.09 0.06 -0.04 2.12 2.29 1dfaA1 VAL 452 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 1dfaA1 VAL 452 HG23 -1.02 -0.02 -0.08 -0.04 0.95 -0.21 1dfaA1 HIS 453 H 0.12 0.16 0.22 -0.55 8.41 8.36 1dfaA1 HIS 453 HA 0.02 0.13 0.70 -0.75 4.63 4.72 1dfaA1 HIS 453 HB2 -0.08 -0.07 0.01 -0.04 3.26 3.07 1dfaA1 HIS 453 HB3 -0.18 0.29 0.13 -0.04 3.20 3.39 1dfaA1 HIS 453 HD2 0.02 -0.00 -0.06 -0.04 6.97 6.88 1dfaA1 HIS 453 HE1 -0.07 -0.05 -0.00 -0.04 7.75 7.59 1dfaA1 ASN 454 H -0.80 0.28 0.19 -0.55 8.53 7.65 1dfaA1 ASN 454 HD21 -0.15 0.06 0.03 -0.04 7.03 6.93 1dfaA1 ASN 454 HD22 0.00 -0.07 0.10 -0.04 7.74 7.72 1dfaA1 ASN 454 HA 0.15 0.10 0.33 -0.75 4.76 4.59 1dfaA1 ASN 454 HB2 -0.33 0.03 0.19 -0.04 2.88 2.73 1dfaA1 ASN 454 HB3 -0.06 -0.01 0.11 -0.04 2.79 2.79