============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 1 0.900 28.520 31.682 20.758 -99.200 -91.000 PHE 14 1.000 43.323 9.379 9.928 -99.200 -91.000 TYR 20 0.840 44.184 4.351 11.398 -99.200 -91.000 TRP 40 1.040 27.255 -10.131 11.927 -99.200 -91.000 TRP6 40 1.020 28.746 -11.907 12.316 -99.200 -91.000 HIS 41 0.900 30.101 -4.222 19.692 -99.200 -91.000 PHE 44 1.000 36.290 -2.440 12.311 -99.200 -91.000 HIS 46 0.900 41.184 4.886 17.498 -99.200 -91.000 TYR 52 0.840 35.660 7.114 19.033 -99.200 -91.000 HIS 72 0.900 32.745 -0.768 -3.828 -99.200 -91.000 TYR 77 0.840 28.476 1.211 8.362 -99.200 -91.000 PHE 87 1.000 39.075 -4.586 23.902 -99.200 -91.000 TYR 102 0.840 19.066 -4.810 -2.113 -99.200 -91.000 PHE 117 1.000 35.295 -4.640 3.691 -99.200 -91.000 PHE 159 1.000 20.360 7.027 21.117 -99.200 -91.000 PHE 162 1.000 24.779 10.542 23.621 -99.200 -91.000 TRP 164 1.040 29.735 0.675 27.099 -99.200 -91.000 TRP6 164 1.020 31.684 -0.550 27.601 -99.200 -91.000 PHE 167 1.000 24.013 5.694 33.729 -99.200 -91.000 PHE 168 1.000 28.726 -0.572 31.824 -99.200 -91.000 HIS 171 0.900 35.329 9.880 31.295 -99.200 -91.000 TYR 174 0.840 29.376 13.739 31.754 -99.200 -91.000 PHE 176 1.000 23.176 11.561 33.232 -99.200 -91.000 TRP 181 1.040 12.434 6.485 29.757 -99.200 -91.000 TRP6 181 1.020 10.536 7.762 30.386 -99.200 -91.000 PHE 183 1.000 10.601 5.367 25.834 -99.200 -91.000 TYR 194 0.840 25.328 -3.387 21.520 -99.200 -91.000 PHE 198 1.000 21.730 -0.734 26.349 -99.200 -91.000 PHE 209 1.000 19.763 2.956 31.383 -99.200 -91.000 PHE 213 1.000 14.922 -3.678 26.574 -99.200 -91.000 TYR 228 0.840 6.122 -0.635 14.408 -99.200 -91.000 TYR 236 0.840 6.530 4.515 30.011 -99.200 -91.000 TRP 241 1.040 2.914 17.828 26.723 -99.200 -91.000 TRP6 241 1.020 3.717 18.531 24.645 -99.200 -91.000 TYR 250 0.840 19.821 19.275 26.666 -99.200 -91.000 TYR 252 0.840 21.097 13.825 22.127 -99.200 -91.000 TRP 278 1.040 5.500 17.488 17.064 -99.200 -91.000 TRP6 278 1.020 6.920 17.604 18.955 -99.200 -91.000 TYR 281 0.840 7.238 22.328 22.714 -99.200 -91.000 TRP 291 1.040 13.054 16.542 17.832 -99.200 -91.000 TRP6 291 1.020 11.522 15.399 19.161 -99.200 -91.000 TYR 296 0.840 20.824 4.803 10.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fncA1 HIS 19 HA 0.02 -0.03 0.19 -0.75 4.63 4.06 1fncA1 HIS 19 HB2 0.01 -0.08 0.00 -0.04 3.26 3.16 1fncA1 HIS 19 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.09 1fncA1 HIS 19 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1fncA1 HIS 19 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1fncA1 SER 20 H 0.08 0.07 0.11 -0.55 8.46 8.18 1fncA1 SER 20 HA 0.08 0.12 0.76 -0.75 4.49 4.70 1fncA1 SER 20 HB2 0.07 -0.01 0.13 -0.04 3.95 4.09 1fncA1 SER 20 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 1fncA1 LYS 21 H 0.09 0.18 0.20 -0.55 8.42 8.33 1fncA1 LYS 21 HA 0.07 0.13 0.72 -0.75 4.32 4.49 1fncA1 LYS 21 HB2 0.16 0.04 0.13 -0.04 1.87 2.16 1fncA1 LYS 21 HB3 0.22 -0.04 0.15 -0.04 1.79 2.08 1fncA1 LYS 21 HG2 0.14 -0.05 0.06 -0.04 1.46 1.56 1fncA1 LYS 21 HG3 0.10 0.03 0.02 -0.04 1.46 1.57 1fncA1 LYS 21 HD2 0.15 0.17 0.09 -0.04 1.69 2.05 1fncA1 LYS 21 HD3 0.25 -0.02 0.08 -0.04 1.68 1.95 1fncA1 LYS 21 HE2 0.08 -0.11 0.05 -0.04 2.99 2.97 1fncA1 LYS 21 HE3 0.06 -0.05 0.07 -0.04 2.99 3.03 1fncA1 LYS 22 H 0.05 -0.02 -0.17 -0.55 8.42 7.73 1fncA1 LYS 22 HA -0.03 0.19 0.95 -0.75 4.32 4.68 1fncA1 LYS 22 HB2 0.05 -0.11 -0.05 -0.04 1.87 1.72 1fncA1 LYS 22 HB3 0.03 0.03 -0.24 -0.04 1.79 1.57 1fncA1 LYS 22 HG2 0.11 0.26 -0.34 -0.04 1.46 1.45 1fncA1 LYS 22 HG3 0.05 -0.06 -0.45 -0.04 1.46 0.96 1fncA1 LYS 22 HD2 0.13 0.16 -0.03 -0.04 1.69 1.91 1fncA1 LYS 22 HD3 0.09 -0.16 -0.03 -0.04 1.68 1.54 1fncA1 LYS 22 HE2 0.10 -0.10 -0.04 -0.04 2.99 2.90 1fncA1 LYS 22 HE3 0.18 0.18 -0.10 -0.04 2.99 3.21 1fncA1 MET 23 H -0.07 0.77 0.03 -0.55 8.47 8.66 1fncA1 MET 23 HA -0.05 0.02 0.38 -0.75 4.52 4.11 1fncA1 MET 23 HB2 -0.14 0.06 0.12 -0.04 2.15 2.15 1fncA1 MET 23 HB3 -0.11 -0.04 0.15 -0.04 2.03 1.99 1fncA1 MET 23 HG2 -0.10 -0.03 -0.04 -0.04 2.63 2.42 1fncA1 MET 23 HG3 -0.12 0.06 -0.30 -0.04 2.56 2.16 1fncA1 MET 23 HE3 -0.28 0.04 -0.06 -0.04 2.10 1.75 1fncA1 GLU 24 H -0.01 0.56 0.27 -0.55 8.60 8.87 1fncA1 GLU 24 HA -0.00 0.15 0.64 -0.75 4.29 4.33 1fncA1 GLU 24 HB2 0.02 0.16 0.02 -0.04 2.09 2.25 1fncA1 GLU 24 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.85 1fncA1 GLU 24 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1fncA1 GLU 24 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 1fncA1 GLU 25 H -0.02 0.09 -0.07 -0.55 8.60 8.05 1fncA1 GLU 25 HA -0.01 0.06 0.69 -0.75 4.29 4.28 1fncA1 GLU 25 HB2 -0.02 0.03 0.05 -0.04 2.09 2.10 1fncA1 GLU 25 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1fncA1 GLU 25 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1fncA1 GLU 25 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1fncA1 GLY 26 H -0.01 0.11 0.20 -0.55 8.43 8.19 1fncA1 GLY 26 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1fncA1 GLY 26 HA3 -0.02 0.06 0.45 -0.51 4.01 3.99 1fncA1 ILE 27 H -0.01 0.15 -0.21 -0.55 8.25 7.64 1fncA1 ILE 27 HA -0.01 0.13 0.42 -0.75 4.18 3.97 1fncA1 ILE 27 HB 0.01 0.02 0.04 -0.04 1.89 1.92 1fncA1 ILE 27 HG12 0.00 0.17 0.04 -0.04 1.49 1.66 1fncA1 ILE 27 HG13 0.01 -0.07 -0.24 -0.04 1.21 0.86 1fncA1 ILE 27 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1fncA1 ILE 27 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1fncA1 THR 28 H 0.01 0.19 0.19 -0.55 8.28 8.12 1fncA1 THR 28 HA -0.01 0.13 0.82 -0.75 4.39 4.58 1fncA1 THR 28 HB 0.01 0.06 0.08 -0.04 4.32 4.43 1fncA1 THR 28 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.10 1fncA1 VAL 29 H -0.01 0.28 0.10 -0.55 8.24 8.05 1fncA1 VAL 29 HA 0.02 0.33 0.86 -0.75 4.13 4.59 1fncA1 VAL 29 HB 0.00 0.00 -0.02 -0.04 2.12 2.07 1fncA1 VAL 29 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.77 1fncA1 VAL 29 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.60 1fncA1 ASN 30 H 0.03 0.54 0.03 -0.55 8.53 8.58 1fncA1 ASN 30 HA 0.04 -0.04 0.26 -0.75 4.76 4.27 1fncA1 ASN 30 HB2 0.00 0.06 -0.14 -0.04 2.88 2.76 1fncA1 ASN 30 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 1fncA1 ASN 30 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 1fncA1 ASN 30 HD22 0.01 0.03 -0.06 -0.04 7.74 7.69 1fncA1 LYS 31 H -0.01 0.09 -0.36 -0.55 8.42 7.58 1fncA1 LYS 31 HA -0.16 0.04 0.42 -0.75 4.32 3.86 1fncA1 LYS 31 HB2 -0.10 -0.05 0.10 -0.04 1.87 1.79 1fncA1 LYS 31 HB3 -0.09 0.06 0.17 -0.04 1.79 1.88 1fncA1 LYS 31 HG2 -1.20 -0.00 -0.15 -0.04 1.46 0.07 1fncA1 LYS 31 HG3 -0.39 -0.04 0.09 -0.04 1.46 1.08 1fncA1 LYS 31 HD2 -0.12 -0.06 0.06 -0.04 1.69 1.52 1fncA1 LYS 31 HD3 -0.06 0.05 0.10 -0.04 1.68 1.74 1fncA1 LYS 31 HE2 -0.14 0.01 0.06 -0.04 2.99 2.88 1fncA1 LYS 31 HE3 -0.18 -0.09 0.04 -0.04 2.99 2.71 1fncA1 PHE 32 H 0.11 0.45 0.01 -0.55 8.34 8.36 1fncA1 PHE 32 HA 0.04 0.25 0.87 -0.75 4.62 5.03 1fncA1 PHE 32 HB2 0.06 -0.18 0.08 -0.04 3.15 3.08 1fncA1 PHE 32 HB3 0.07 0.09 0.09 -0.04 3.06 3.27 1fncA1 PHE 32 HD2 0.06 0.14 -0.11 -0.04 7.28 7.33 1fncA1 PHE 32 HE2 0.05 0.15 -0.09 -0.04 7.38 7.45 1fncA1 PHE 32 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 1fncA1 LYS 33 H 0.14 0.36 0.10 -0.55 8.42 8.46 1fncA1 LYS 33 HA 0.07 0.15 0.89 -0.75 4.32 4.68 1fncA1 LYS 33 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 1fncA1 LYS 33 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 1fncA1 LYS 33 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1fncA1 LYS 33 HG3 0.02 0.07 -0.56 -0.04 1.46 0.95 1fncA1 LYS 33 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.66 1fncA1 LYS 33 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.54 1fncA1 LYS 33 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.84 1fncA1 LYS 33 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1fncA1 PRO 34 HA 0.03 0.10 0.35 -0.51 4.44 4.42 1fncA1 PRO 34 HB2 0.02 0.07 -0.10 -0.04 2.28 2.23 1fncA1 PRO 34 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 1fncA1 PRO 34 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 1fncA1 PRO 34 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1fncA1 PRO 34 HD2 0.03 0.14 0.20 -0.04 3.68 4.01 1fncA1 PRO 34 HD3 0.04 0.14 0.15 -0.04 3.65 3.93 1fncA1 LYS 35 H 0.03 0.07 -0.26 -0.55 8.42 7.70 1fncA1 LYS 35 HA 0.01 0.11 0.54 -0.75 4.32 4.23 1fncA1 LYS 35 HB2 0.02 0.00 -0.07 -0.04 1.87 1.78 1fncA1 LYS 35 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1fncA1 LYS 35 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 1fncA1 LYS 35 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1fncA1 LYS 35 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1fncA1 LYS 35 HD3 0.01 0.03 0.00 -0.04 1.68 1.67 1fncA1 LYS 35 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1fncA1 LYS 35 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1fncA1 THR 36 H 0.06 0.16 -0.65 -0.55 8.28 7.30 1fncA1 THR 36 HA 0.05 0.17 0.63 -0.75 4.39 4.49 1fncA1 THR 36 HB 0.10 0.04 0.16 -0.04 4.32 4.58 1fncA1 THR 36 HG23 0.03 -0.04 -0.28 -0.04 1.22 0.90 1fncA1 PRO 37 HA 0.15 0.03 0.37 -0.51 4.44 4.48 1fncA1 PRO 37 HB2 -0.04 -0.02 -0.06 -0.04 2.28 2.11 1fncA1 PRO 37 HB3 0.02 -0.07 -0.18 -0.04 2.02 1.75 1fncA1 PRO 37 HG2 -0.03 -0.02 -0.09 -0.04 2.03 1.84 1fncA1 PRO 37 HG3 -0.01 0.04 -0.05 -0.04 2.03 1.97 1fncA1 PRO 37 HD2 0.02 0.08 -0.02 -0.04 3.68 3.72 1fncA1 PRO 37 HD3 0.03 0.26 -0.33 -0.04 3.65 3.57 1fncA1 TYR 38 H -0.12 0.70 0.35 -0.55 8.29 8.67 1fncA1 TYR 38 HA -0.47 0.15 0.78 -0.75 4.56 4.27 1fncA1 TYR 38 HB2 -2.82 0.05 0.01 -0.04 3.06 0.26 1fncA1 TYR 38 HB3 -0.71 -0.05 0.05 -0.04 2.98 2.23 1fncA1 TYR 38 HD2 -0.36 -0.03 -0.17 -0.04 7.15 6.55 1fncA1 TYR 38 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 1fncA1 VAL 39 H -0.92 0.18 0.09 -0.55 8.24 7.04 1fncA1 VAL 39 HA -0.32 0.27 1.16 -0.75 4.13 4.48 1fncA1 VAL 39 HB -0.31 -0.03 0.17 -0.04 2.12 1.90 1fncA1 VAL 39 HG13 -0.16 -0.00 -0.12 -0.04 0.97 0.64 1fncA1 VAL 39 HG23 -0.18 0.01 -0.15 -0.04 0.95 0.60 1fncA1 GLY 40 H -0.17 0.51 0.28 -0.55 8.43 8.51 1fncA1 GLY 40 HA2 0.02 0.15 0.85 -0.51 4.01 4.52 1fncA1 GLY 40 HA3 0.19 0.12 0.40 -0.51 4.01 4.20 1fncA1 ARG 41 H 0.08 0.17 0.27 -0.55 8.46 8.44 1fncA1 ARG 41 HA -0.05 0.39 1.12 -0.75 4.34 5.05 1fncA1 ARG 41 HB2 0.02 -0.08 0.01 -0.04 1.90 1.81 1fncA1 ARG 41 HB3 0.03 -0.03 -0.22 -0.04 1.80 1.53 1fncA1 ARG 41 HG2 -0.01 0.08 -0.25 -0.04 1.67 1.45 1fncA1 ARG 41 HG3 -0.03 0.01 -0.21 -0.04 1.67 1.40 1fncA1 ARG 41 HD2 -0.00 -0.08 -0.06 -0.04 3.22 3.03 1fncA1 ARG 41 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1fncA1 CYS 42 H 0.01 0.83 0.20 -0.55 8.50 8.99 1fncA1 CYS 42 HA 0.49 0.08 0.53 -0.75 4.58 4.93 1fncA1 CYS 42 HB2 0.09 0.03 -0.06 -0.04 2.97 3.00 1fncA1 CYS 42 HB3 0.05 0.02 0.04 -0.04 2.97 3.03 1fncA1 LEU 43 H 0.14 0.69 0.49 -0.55 8.37 9.14 1fncA1 LEU 43 HA 0.05 0.13 0.79 -0.75 4.35 4.56 1fncA1 LEU 43 HB2 0.10 -0.04 0.08 -0.04 1.64 1.74 1fncA1 LEU 43 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.60 1fncA1 LEU 43 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 1fncA1 LEU 43 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1fncA1 LEU 43 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1fncA1 LEU 44 H 0.05 0.25 0.33 -0.55 8.37 8.46 1fncA1 LEU 44 HA 0.07 0.21 0.73 -0.75 4.35 4.61 1fncA1 LEU 44 HB2 0.11 -0.10 -0.03 -0.04 1.64 1.58 1fncA1 LEU 44 HB3 0.10 0.03 -0.08 -0.04 1.64 1.64 1fncA1 LEU 44 HG 0.10 0.17 -0.49 -0.04 1.64 1.38 1fncA1 LEU 44 HD13 0.26 -0.02 -0.12 -0.04 0.93 1.02 1fncA1 LEU 44 HD23 0.09 0.01 0.01 -0.04 0.89 0.96 1fncA1 ASN 45 H 0.10 0.31 0.02 -0.55 8.53 8.41 1fncA1 ASN 45 HA 0.11 0.11 0.80 -0.75 4.76 5.03 1fncA1 ASN 45 HB2 0.04 -0.07 -0.39 -0.04 2.88 2.43 1fncA1 ASN 45 HB3 0.09 0.12 0.04 -0.04 2.79 3.00 1fncA1 ASN 45 HD21 -0.35 0.00 -0.09 -0.04 7.03 6.56 1fncA1 ASN 45 HD22 -0.17 0.23 -0.12 -0.04 7.74 7.64 1fncA1 THR 46 H 0.22 0.55 0.27 -0.55 8.28 8.77 1fncA1 THR 46 HA 0.11 0.23 1.03 -0.75 4.39 5.01 1fncA1 THR 46 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 1fncA1 THR 46 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.04 1fncA1 LYS 47 H -0.55 0.19 0.15 -0.55 8.42 7.66 1fncA1 LYS 47 HA -1.40 0.05 0.72 -0.75 4.32 2.94 1fncA1 LYS 47 HB2 -1.85 0.04 0.14 -0.04 1.87 0.15 1fncA1 LYS 47 HB3 -0.63 0.02 0.20 -0.04 1.79 1.35 1fncA1 LYS 47 HG2 -0.51 0.12 0.01 -0.04 1.46 1.04 1fncA1 LYS 47 HG3 -1.14 0.02 0.14 -0.04 1.46 0.43 1fncA1 LYS 47 HD2 -0.26 -0.08 -0.02 -0.04 1.69 1.28 1fncA1 LYS 47 HD3 -0.50 0.03 -0.01 -0.04 1.68 1.16 1fncA1 LYS 47 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1fncA1 LYS 47 HE3 -0.25 -0.01 0.01 -0.04 2.99 2.70 1fncA1 ILE 48 H -0.39 0.56 0.47 -0.55 8.25 8.35 1fncA1 ILE 48 HA -0.22 0.33 1.18 -0.75 4.18 4.71 1fncA1 ILE 48 HB -0.28 -0.09 0.13 -0.04 1.89 1.61 1fncA1 ILE 48 HG12 -0.13 -0.02 -0.21 -0.04 1.49 1.09 1fncA1 ILE 48 HG13 -0.21 0.02 -0.22 -0.04 1.21 0.76 1fncA1 ILE 48 HG23 -0.13 0.03 -0.09 -0.04 0.93 0.69 1fncA1 ILE 48 HD13 -0.52 -0.04 -0.12 -0.04 0.88 0.16 1fncA1 THR 49 H -0.30 0.11 0.08 -0.55 8.28 7.63 1fncA1 THR 49 HA -0.13 0.28 1.15 -0.75 4.39 4.94 1fncA1 THR 49 HB -0.08 0.06 0.18 -0.04 4.32 4.44 1fncA1 THR 49 HG23 -0.07 -0.04 -0.01 -0.04 1.22 1.05 1fncA1 GLY 50 H -0.08 0.55 0.30 -0.55 8.43 8.65 1fncA1 GLY 50 HA2 -0.09 0.17 0.59 -0.51 4.01 4.17 1fncA1 GLY 50 HA3 -0.06 -0.08 0.38 -0.51 4.01 3.74 1fncA1 ASP 51 H -0.05 0.15 0.16 -0.55 8.40 8.11 1fncA1 ASP 51 HA -0.03 0.15 0.33 -0.75 4.63 4.32 1fncA1 ASP 51 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.73 1fncA1 ASP 51 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1fncA1 ASP 52 H -0.03 -0.06 -0.24 -0.55 8.40 7.52 1fncA1 ASP 52 HA -0.01 0.08 0.37 -0.75 4.63 4.32 1fncA1 ASP 52 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1fncA1 ASP 52 HB3 -0.02 -0.14 0.01 -0.04 2.70 2.50 1fncA1 ALA 53 H -0.02 0.04 -0.31 -0.55 8.40 7.56 1fncA1 ALA 53 HA -0.00 -0.11 0.12 -0.75 4.34 3.60 1fncA1 ALA 53 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1fncA1 PRO 54 HA 0.03 0.15 0.69 -0.51 4.44 4.79 1fncA1 PRO 54 HB2 0.04 -0.03 0.23 -0.04 2.28 2.48 1fncA1 PRO 54 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1fncA1 PRO 54 HG2 0.04 -0.08 0.14 -0.04 2.03 2.08 1fncA1 PRO 54 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1fncA1 PRO 54 HD2 0.02 -0.06 0.14 -0.04 3.68 3.73 1fncA1 PRO 54 HD3 0.01 0.21 -0.04 -0.04 3.65 3.79 1fncA1 GLY 55 H 0.04 0.29 0.08 -0.55 8.43 8.29 1fncA1 GLY 55 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 1fncA1 GLY 55 HA3 0.07 0.16 0.80 -0.51 4.01 4.53 1fncA1 GLU 56 H 0.13 0.17 0.21 -0.55 8.60 8.57 1fncA1 GLU 56 HA 0.01 0.27 1.08 -0.75 4.29 4.89 1fncA1 GLU 56 HB2 0.48 -0.02 -0.07 -0.04 2.09 2.44 1fncA1 GLU 56 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 1fncA1 GLU 56 HG2 0.10 0.11 -0.19 -0.04 2.34 2.32 1fncA1 GLU 56 HG3 0.17 -0.08 -0.03 -0.04 2.34 2.37 1fncA1 THR 57 H -0.11 0.22 0.20 -0.55 8.28 8.05 1fncA1 THR 57 HA 0.20 0.32 0.93 -0.75 4.39 5.09 1fncA1 THR 57 HB -0.02 -0.02 -0.00 -0.04 4.32 4.23 1fncA1 THR 57 HG23 0.09 -0.00 -0.22 -0.04 1.22 1.04 1fncA1 TRP 58 H 0.32 0.54 0.31 -0.55 7.97 8.60 1fncA1 TRP 58 HA -0.00 0.17 1.06 -0.75 4.62 5.10 1fncA1 TRP 58 HB2 -0.02 0.00 0.06 -0.04 3.23 3.23 1fncA1 TRP 58 HB3 -0.03 0.09 -0.15 -0.04 3.23 3.09 1fncA1 TRP 58 HD1 0.00 -0.01 -0.30 -0.04 7.22 6.87 1fncA1 TRP 58 HE1 0.00 -0.05 -0.12 -0.04 10.20 9.99 1fncA1 TRP 58 HE3 -0.02 -0.05 -0.40 -0.04 7.59 7.08 1fncA1 TRP 58 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.32 1fncA1 TRP 58 HZ3 -0.01 0.11 -0.15 -0.04 7.13 7.03 1fncA1 TRP 58 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 1fncA1 HIS 59 H 0.18 0.66 0.34 -0.55 8.41 9.05 1fncA1 HIS 59 HA 0.07 0.31 1.06 -0.75 4.63 5.33 1fncA1 HIS 59 HB2 0.03 -0.08 0.03 -0.04 3.26 3.21 1fncA1 HIS 59 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 1fncA1 HIS 59 HD2 -0.02 -0.03 -0.23 -0.04 6.97 6.65 1fncA1 HIS 59 HE1 -0.18 0.03 -0.19 -0.04 7.75 7.37 1fncA1 MET 60 H -0.40 0.49 0.33 -0.55 8.47 8.34 1fncA1 MET 60 HA -0.14 0.30 1.21 -0.75 4.52 5.14 1fncA1 MET 60 HB2 -0.25 0.11 0.06 -0.04 2.15 2.02 1fncA1 MET 60 HB3 -0.06 -0.02 -0.17 -0.04 2.03 1.74 1fncA1 MET 60 HG2 -0.33 -0.05 0.08 -0.04 2.63 2.29 1fncA1 MET 60 HG3 -0.89 -0.02 -0.21 -0.04 2.56 1.41 1fncA1 MET 60 HE3 -0.04 0.00 -0.31 -0.04 2.10 1.70 1fncA1 VAL 61 H -0.24 0.69 0.40 -0.55 8.24 8.53 1fncA1 VAL 61 HA -0.42 0.32 1.18 -0.75 4.13 4.45 1fncA1 VAL 61 HB 0.05 -0.09 0.12 -0.04 2.12 2.15 1fncA1 VAL 61 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 1fncA1 VAL 61 HG23 -0.09 0.01 -0.26 -0.04 0.95 0.57 1fncA1 PHE 62 H -0.13 0.70 0.38 -0.55 8.34 8.74 1fncA1 PHE 62 HA 0.02 0.25 1.23 -0.75 4.62 5.36 1fncA1 PHE 62 HB2 0.05 -0.04 -0.11 -0.04 3.15 3.01 1fncA1 PHE 62 HB3 0.04 0.08 -0.15 -0.04 3.06 2.99 1fncA1 PHE 62 HD2 -0.03 0.01 -0.26 -0.04 7.28 6.95 1fncA1 PHE 62 HE2 -0.11 0.01 -0.22 -0.04 7.38 7.01 1fncA1 PHE 62 HZ -0.17 0.00 -0.19 -0.04 7.32 6.93 1fncA1 SER 63 H 0.19 0.60 0.34 -0.55 8.46 9.04 1fncA1 SER 63 HA 0.06 0.10 0.70 -0.75 4.49 4.61 1fncA1 SER 63 HB2 0.05 0.03 0.12 -0.04 3.95 4.10 1fncA1 SER 63 HB3 0.09 -0.04 0.21 -0.04 3.93 4.15 1fncA1 HIS 64 H -0.13 0.55 0.43 -0.55 8.41 8.71 1fncA1 HIS 64 HA 0.04 0.22 0.75 -0.75 4.63 4.89 1fncA1 HIS 64 HB2 -0.42 -0.00 0.02 -0.04 3.26 2.83 1fncA1 HIS 64 HB3 -0.01 0.05 -0.27 -0.04 3.20 2.92 1fncA1 HIS 64 HD2 0.14 -0.08 -0.59 -0.04 6.97 6.39 1fncA1 HIS 64 HE1 -0.02 0.26 -0.15 -0.04 7.75 7.79 1fncA1 GLU 65 H -0.12 0.03 0.30 -0.55 8.60 8.27 1fncA1 GLU 65 HA -0.10 0.03 0.42 -0.75 4.29 3.88 1fncA1 GLU 65 HB2 0.05 0.11 -0.00 -0.04 2.09 2.21 1fncA1 GLU 65 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 1fncA1 GLU 65 HG2 0.13 -0.08 -0.30 -0.04 2.34 2.06 1fncA1 GLU 65 HG3 0.10 0.06 -0.08 -0.04 2.34 2.38 1fncA1 GLY 66 H -0.68 -0.00 -0.24 -0.55 8.43 6.96 1fncA1 GLY 66 HA2 0.08 0.23 0.37 -0.51 4.01 4.18 1fncA1 GLY 66 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 1fncA1 GLU 67 H 0.14 0.72 -0.20 -0.55 8.60 8.71 1fncA1 GLU 67 HA 0.10 0.13 0.44 -0.75 4.29 4.21 1fncA1 GLU 67 HB2 -0.55 -0.02 -0.01 -0.04 2.09 1.47 1fncA1 GLU 67 HB3 0.24 -0.04 0.06 -0.04 1.99 2.21 1fncA1 GLU 67 HG2 0.06 0.08 -0.09 -0.04 2.34 2.35 1fncA1 GLU 67 HG3 0.14 -0.06 -0.04 -0.04 2.34 2.35 1fncA1 ILE 68 H 0.03 0.04 -0.33 -0.55 8.25 7.44 1fncA1 ILE 68 HA 0.08 0.26 0.87 -0.75 4.18 4.64 1fncA1 ILE 68 HB -0.73 -0.06 0.02 -0.04 1.89 1.07 1fncA1 ILE 68 HG12 -0.14 0.11 -0.27 -0.04 1.49 1.15 1fncA1 ILE 68 HG13 -0.53 -0.04 -0.21 -0.04 1.21 0.38 1fncA1 ILE 68 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1fncA1 ILE 68 HD13 -0.16 -0.01 -0.19 -0.04 0.88 0.47 1fncA1 PRO 69 HA -0.07 0.16 0.40 -0.51 4.44 4.42 1fncA1 PRO 69 HB2 -0.02 0.01 0.21 -0.04 2.28 2.44 1fncA1 PRO 69 HB3 -0.00 0.08 0.05 -0.04 2.02 2.10 1fncA1 PRO 69 HG2 0.00 -0.05 0.08 -0.04 2.03 2.01 1fncA1 PRO 69 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1fncA1 PRO 69 HD2 0.05 0.01 0.02 -0.04 3.68 3.71 1fncA1 PRO 69 HD3 0.07 0.49 0.10 -0.04 3.65 4.26 1fncA1 TYR 70 H -0.11 0.34 -0.00 -0.55 8.29 7.97 1fncA1 TYR 70 HA -0.02 0.14 0.59 -0.75 4.56 4.51 1fncA1 TYR 70 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.95 1fncA1 TYR 70 HB3 -0.06 -0.04 -0.11 -0.04 2.98 2.73 1fncA1 TYR 70 HD2 -0.11 0.08 -0.33 -0.04 7.15 6.75 1fncA1 TYR 70 HE2 0.02 0.00 -0.37 -0.04 6.85 6.46 1fncA1 ARG 71 H 0.16 0.16 0.17 -0.55 8.46 8.39 1fncA1 ARG 71 HA -0.02 0.10 0.75 -0.75 4.34 4.41 1fncA1 ARG 71 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 1fncA1 ARG 71 HB3 0.03 0.03 -0.07 -0.04 1.80 1.75 1fncA1 ARG 71 HG2 -0.08 -0.01 0.04 -0.04 1.67 1.58 1fncA1 ARG 71 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 1fncA1 ARG 71 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1fncA1 ARG 71 HD3 -0.07 0.12 0.02 -0.04 3.22 3.25 1fncA1 GLU 72 H 0.00 0.10 0.13 -0.55 8.60 8.29 1fncA1 GLU 72 HA 0.15 0.04 0.35 -0.75 4.29 4.07 1fncA1 GLU 72 HB2 -0.09 0.03 0.12 -0.04 2.09 2.10 1fncA1 GLU 72 HB3 0.21 0.06 -0.12 -0.04 1.99 2.10 1fncA1 GLU 72 HG2 0.04 0.21 -0.06 -0.04 2.34 2.49 1fncA1 GLU 72 HG3 0.11 -0.05 0.05 -0.04 2.34 2.41 1fncA1 GLY 73 H 0.09 0.15 0.17 -0.55 8.43 8.29 1fncA1 GLY 73 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 1fncA1 GLY 73 HA3 0.21 0.33 0.42 -0.51 4.01 4.46 1fncA1 GLN 74 H 0.07 0.44 -0.15 -0.55 8.47 8.28 1fncA1 GLN 74 HA 0.02 0.12 0.73 -0.75 4.36 4.47 1fncA1 GLN 74 HB2 0.07 0.01 0.11 -0.04 2.15 2.30 1fncA1 GLN 74 HB3 0.02 -0.06 0.20 -0.04 2.02 2.14 1fncA1 GLN 74 HG2 0.04 0.11 -0.18 -0.04 2.40 2.33 1fncA1 GLN 74 HG3 0.06 0.04 -0.14 -0.04 2.39 2.31 1fncA1 GLN 74 HE21 0.03 0.18 -0.02 -0.04 6.97 7.12 1fncA1 GLN 74 HE22 0.03 0.35 -0.09 -0.04 7.69 7.94 1fncA1 SER 75 H -0.01 0.63 0.45 -0.55 8.46 8.98 1fncA1 SER 75 HA -0.06 0.07 1.11 -0.75 4.49 4.85 1fncA1 SER 75 HB2 -0.03 -0.08 -0.01 -0.04 3.95 3.79 1fncA1 SER 75 HB3 -0.05 0.07 0.00 -0.04 3.93 3.92 1fncA1 VAL 76 H -0.01 0.48 0.30 -0.55 8.24 8.46 1fncA1 VAL 76 HA 0.01 0.18 1.05 -0.75 4.13 4.61 1fncA1 VAL 76 HB 0.03 0.12 0.02 -0.04 2.12 2.26 1fncA1 VAL 76 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1fncA1 VAL 76 HG23 0.02 -0.03 -0.14 -0.04 0.95 0.77 1fncA1 GLY 77 H 0.05 0.45 0.16 -0.55 8.43 8.54 1fncA1 GLY 77 HA2 0.06 0.25 0.89 -0.51 4.01 4.70 1fncA1 GLY 77 HA3 0.04 -0.04 0.20 -0.51 4.01 3.71 1fncA1 VAL 78 H 0.16 0.69 0.31 -0.55 8.24 8.85 1fncA1 VAL 78 HA 0.06 0.37 0.99 -0.75 4.13 4.80 1fncA1 VAL 78 HB 0.24 -0.08 0.09 -0.04 2.12 2.33 1fncA1 VAL 78 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1fncA1 VAL 78 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 1fncA1 ILE 79 H 0.01 0.57 0.05 -0.55 8.25 8.33 1fncA1 ILE 79 HA 0.00 0.15 0.70 -0.75 4.18 4.28 1fncA1 ILE 79 HB -0.03 -0.05 0.10 -0.04 1.89 1.86 1fncA1 ILE 79 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 1fncA1 ILE 79 HG13 0.02 -0.15 -0.37 -0.04 1.21 0.67 1fncA1 ILE 79 HG23 -0.02 0.09 -0.11 -0.04 0.93 0.84 1fncA1 ILE 79 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1fncA1 PRO 80 HA -0.89 0.04 0.63 -0.51 4.44 3.71 1fncA1 PRO 80 HB2 -0.48 0.17 -0.16 -0.04 2.28 1.77 1fncA1 PRO 80 HB3 -0.28 -0.06 0.03 -0.04 2.02 1.67 1fncA1 PRO 80 HG2 -0.28 0.01 -0.07 -0.04 2.03 1.65 1fncA1 PRO 80 HG3 -0.16 -0.14 -0.03 -0.04 2.03 1.65 1fncA1 PRO 80 HD2 -0.01 0.21 0.04 -0.04 3.68 3.88 1fncA1 PRO 80 HD3 -0.01 0.13 -0.02 -0.04 3.65 3.71 1fncA1 ASP 81 H -1.64 0.06 0.13 -0.55 8.40 6.40 1fncA1 ASP 81 HA -0.20 0.10 0.35 -0.75 4.63 4.13 1fncA1 ASP 81 HB2 -0.22 -0.03 0.06 -0.04 2.71 2.48 1fncA1 ASP 81 HB3 -0.09 -0.01 0.00 -0.04 2.70 2.57 1fncA1 GLY 82 H -0.08 0.11 0.16 -0.55 8.43 8.07 1fncA1 GLY 82 HA2 -0.05 0.00 0.30 -0.51 4.01 3.74 1fncA1 GLY 82 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 1fncA1 GLU 83 H -0.13 0.18 0.15 -0.55 8.60 8.26 1fncA1 GLU 83 HA -0.41 0.31 1.18 -0.75 4.29 4.62 1fncA1 GLU 83 HB2 -0.12 0.03 -0.12 -0.04 2.09 1.85 1fncA1 GLU 83 HB3 -0.14 -0.07 -0.33 -0.04 1.99 1.41 1fncA1 GLU 83 HG2 -0.11 0.09 -0.38 -0.04 2.34 1.90 1fncA1 GLU 83 HG3 -0.10 -0.17 -0.24 -0.04 2.34 1.79 1fncA1 ASP 84 H -0.28 1.07 0.19 -0.55 8.40 8.84 1fncA1 ASP 84 HA -0.03 0.13 0.57 -0.75 4.63 4.55 1fncA1 ASP 84 HB2 0.01 -0.10 0.16 -0.04 2.71 2.74 1fncA1 ASP 84 HB3 -0.04 0.09 -0.02 -0.04 2.70 2.69 1fncA1 LYS 85 H 0.01 0.14 0.15 -0.55 8.42 8.17 1fncA1 LYS 85 HA -0.01 0.16 0.35 -0.75 4.32 4.07 1fncA1 LYS 85 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1fncA1 LYS 85 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1fncA1 LYS 85 HG2 0.01 -0.07 0.12 -0.04 1.46 1.48 1fncA1 LYS 85 HG3 0.00 0.04 -0.09 -0.04 1.46 1.38 1fncA1 LYS 85 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1fncA1 LYS 85 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1fncA1 LYS 85 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1fncA1 LYS 85 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1fncA1 ASN 86 H -0.03 -0.02 -0.47 -0.55 8.53 7.47 1fncA1 ASN 86 HA -0.02 0.26 0.86 -0.75 4.76 5.11 1fncA1 ASN 86 HB2 -0.02 -0.05 -0.01 -0.04 2.88 2.75 1fncA1 ASN 86 HB3 -0.02 0.06 0.17 -0.04 2.79 2.96 1fncA1 ASN 86 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.97 1fncA1 ASN 86 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 1fncA1 GLY 87 H -0.05 0.55 -0.38 -0.55 8.43 8.01 1fncA1 GLY 87 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 1fncA1 GLY 87 HA3 -0.04 0.07 0.25 -0.51 4.01 3.78 1fncA1 LYS 88 H -0.08 -0.12 -0.41 -0.55 8.42 7.26 1fncA1 LYS 88 HA -0.07 0.29 0.91 -0.75 4.32 4.70 1fncA1 LYS 88 HB2 -0.06 -0.18 -0.07 -0.04 1.87 1.52 1fncA1 LYS 88 HB3 -0.05 0.16 0.03 -0.04 1.79 1.88 1fncA1 LYS 88 HG2 -0.03 0.06 -0.04 -0.04 1.46 1.41 1fncA1 LYS 88 HG3 -0.04 0.11 -0.25 -0.04 1.46 1.24 1fncA1 LYS 88 HD2 -0.02 -0.11 -0.06 -0.04 1.69 1.46 1fncA1 LYS 88 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1fncA1 LYS 88 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1fncA1 LYS 88 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1fncA1 PRO 89 HA -0.20 0.27 0.64 -0.51 4.44 4.64 1fncA1 PRO 89 HB2 -0.05 0.11 0.02 -0.04 2.28 2.32 1fncA1 PRO 89 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1fncA1 PRO 89 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 1fncA1 PRO 89 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1fncA1 PRO 89 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 1fncA1 PRO 89 HD3 -0.06 0.17 0.24 -0.04 3.65 3.97 1fncA1 HIS 90 H -0.24 0.29 0.09 -0.55 8.41 8.02 1fncA1 HIS 90 HA -0.04 -0.11 0.39 -0.75 4.63 4.13 1fncA1 HIS 90 HB2 -0.09 0.17 -0.01 -0.04 3.26 3.29 1fncA1 HIS 90 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.12 1fncA1 HIS 90 HD2 -0.16 0.27 -0.62 -0.04 6.97 6.41 1fncA1 HIS 90 HE1 -0.03 -0.04 -0.16 -0.04 7.75 7.48 1fncA1 LYS 91 H 0.11 -0.01 0.15 -0.55 8.42 8.10 1fncA1 LYS 91 HA 0.02 0.11 0.52 -0.75 4.32 4.22 1fncA1 LYS 91 HB2 0.04 -0.10 0.14 -0.04 1.87 1.91 1fncA1 LYS 91 HB3 0.02 0.14 -0.07 -0.04 1.79 1.84 1fncA1 LYS 91 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 1fncA1 LYS 91 HG3 0.01 0.05 0.06 -0.04 1.46 1.55 1fncA1 LYS 91 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1fncA1 LYS 91 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1fncA1 LYS 91 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1fncA1 LYS 91 HE3 0.01 0.07 -0.01 -0.04 2.99 3.03 1fncA1 LEU 92 H 0.01 0.06 0.13 -0.55 8.37 8.03 1fncA1 LEU 92 HA 0.03 0.29 0.58 -0.75 4.35 4.49 1fncA1 LEU 92 HB2 0.03 0.00 -0.12 -0.04 1.64 1.51 1fncA1 LEU 92 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1fncA1 LEU 92 HG 0.00 -0.05 -0.01 -0.04 1.64 1.55 1fncA1 LEU 92 HD13 -0.01 -0.03 -0.49 -0.04 0.93 0.36 1fncA1 LEU 92 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1fncA1 ARG 93 H 0.06 0.58 0.37 -0.55 8.46 8.91 1fncA1 ARG 93 HA -0.08 0.14 0.85 -0.75 4.34 4.50 1fncA1 ARG 93 HB2 0.20 0.01 0.17 -0.04 1.90 2.24 1fncA1 ARG 93 HB3 -0.24 0.06 0.00 -0.04 1.80 1.58 1fncA1 ARG 93 HG2 0.07 -0.17 0.05 -0.04 1.67 1.57 1fncA1 ARG 93 HG3 -0.05 0.01 0.07 -0.04 1.67 1.67 1fncA1 ARG 93 HD2 -0.00 0.16 -0.49 -0.04 3.22 2.84 1fncA1 ARG 93 HD3 0.02 0.14 -0.05 -0.04 3.22 3.29 1fncA1 LEU 94 H -0.22 0.12 0.11 -0.55 8.37 7.83 1fncA1 LEU 94 HA -0.08 0.26 0.85 -0.75 4.35 4.62 1fncA1 LEU 94 HB2 -0.21 -0.05 -0.01 -0.04 1.64 1.33 1fncA1 LEU 94 HB3 -0.13 0.04 -0.13 -0.04 1.64 1.37 1fncA1 LEU 94 HG -0.08 -0.05 -0.10 -0.04 1.64 1.37 1fncA1 LEU 94 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.76 1fncA1 LEU 94 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.58 1fncA1 TYR 95 H -0.00 0.66 0.32 -0.55 8.29 8.72 1fncA1 TYR 95 HA -0.14 0.10 0.89 -0.75 4.56 4.65 1fncA1 TYR 95 HB2 -0.03 0.02 -0.01 -0.04 3.06 2.99 1fncA1 TYR 95 HB3 -0.06 0.02 0.07 -0.04 2.98 2.97 1fncA1 TYR 95 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.04 1fncA1 TYR 95 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.71 1fncA1 SER 96 H -0.06 0.09 0.15 -0.55 8.46 8.09 1fncA1 SER 96 HA -0.06 0.15 0.80 -0.75 4.49 4.62 1fncA1 SER 96 HB2 -0.06 -0.09 0.00 -0.04 3.95 3.76 1fncA1 SER 96 HB3 -0.10 0.15 0.02 -0.04 3.93 3.95 1fncA1 ILE 97 H -0.10 0.67 0.33 -0.55 8.25 8.60 1fncA1 ILE 97 HA -0.16 0.10 0.64 -0.75 4.18 4.01 1fncA1 ILE 97 HB -0.21 0.06 0.08 -0.04 1.89 1.79 1fncA1 ILE 97 HG12 -0.38 -0.03 -0.10 -0.04 1.49 0.94 1fncA1 ILE 97 HG13 -0.19 -0.08 -0.11 -0.04 1.21 0.79 1fncA1 ILE 97 HG23 -0.56 -0.01 -0.07 -0.04 0.93 0.24 1fncA1 ILE 97 HD13 -0.62 0.01 -0.26 -0.04 0.88 -0.03 1fncA1 ALA 98 H -0.14 0.56 0.27 -0.55 8.40 8.54 1fncA1 ALA 98 HA -0.11 0.24 0.50 -0.75 4.34 4.21 1fncA1 ALA 98 HB3 -0.06 -0.03 -0.13 -0.04 1.41 1.14 1fncA1 SER 99 H -0.15 0.13 -0.10 -0.55 8.46 7.80 1fncA1 SER 99 HA -0.37 0.15 0.68 -0.75 4.49 4.20 1fncA1 SER 99 HB2 -0.13 -0.04 -0.01 -0.04 3.95 3.74 1fncA1 SER 99 HB3 -0.19 -0.06 -0.04 -0.04 3.93 3.60 1fncA1 SER 100 H -0.12 0.11 0.00 -0.55 8.46 7.91 1fncA1 SER 100 HA 0.13 0.16 0.52 -0.75 4.49 4.54 1fncA1 SER 100 HB2 0.15 0.04 0.08 -0.04 3.95 4.18 1fncA1 SER 100 HB3 0.26 0.09 0.06 -0.04 3.93 4.31 1fncA1 ALA 101 H 0.05 0.15 0.09 -0.55 8.40 8.15 1fncA1 ALA 101 HA -0.53 0.13 0.17 -0.75 4.34 3.36 1fncA1 ALA 101 HB3 -0.15 0.02 0.15 -0.04 1.41 1.38 1fncA1 LEU 102 H 0.09 0.03 -0.32 -0.55 8.37 7.62 1fncA1 LEU 102 HA 0.04 0.14 0.41 -0.75 4.35 4.19 1fncA1 LEU 102 HB2 0.17 0.01 -0.05 -0.04 1.64 1.73 1fncA1 LEU 102 HB3 0.11 -0.07 -0.14 -0.04 1.64 1.50 1fncA1 LEU 102 HG 0.17 -0.06 -0.06 -0.04 1.64 1.65 1fncA1 LEU 102 HD13 0.05 0.04 -0.02 -0.04 0.93 0.96 1fncA1 LEU 102 HD23 0.06 0.04 -0.12 -0.04 0.89 0.83 1fncA1 GLY 103 H 0.09 0.11 -0.35 -0.55 8.43 7.73 1fncA1 GLY 103 HA2 0.01 0.07 0.20 -0.51 4.01 3.79 1fncA1 GLY 103 HA3 0.08 0.07 0.53 -0.51 4.01 4.18 1fncA1 ASP 104 H -0.19 0.15 0.03 -0.55 8.40 7.84 1fncA1 ASP 104 HA -0.68 0.15 0.43 -0.75 4.63 3.77 1fncA1 ASP 104 HB2 -0.54 -0.03 -0.06 -0.04 2.71 2.03 1fncA1 ASP 104 HB3 -0.54 0.08 0.01 -0.04 2.70 2.22 1fncA1 PHE 105 H 0.10 -0.05 -0.39 -0.55 8.34 7.45 1fncA1 PHE 105 HA 0.08 0.31 0.94 -0.75 4.62 5.21 1fncA1 PHE 105 HB2 0.02 -0.12 -0.07 -0.04 3.15 2.94 1fncA1 PHE 105 HB3 0.03 0.08 0.07 -0.04 3.06 3.20 1fncA1 PHE 105 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.18 1fncA1 PHE 105 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 1fncA1 PHE 105 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 1fncA1 GLY 106 H 0.15 0.14 -0.42 -0.55 8.43 7.75 1fncA1 GLY 106 HA2 0.15 0.03 0.07 -0.51 4.01 3.74 1fncA1 GLY 106 HA3 0.13 0.12 0.17 -0.51 4.01 3.92 1fncA1 ASP 107 H 0.12 -0.07 -0.08 -0.55 8.40 7.82 1fncA1 ASP 107 HA 0.04 0.28 0.79 -0.75 4.63 4.98 1fncA1 ASP 107 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 1fncA1 ASP 107 HB3 0.05 0.11 -0.12 -0.04 2.70 2.70 1fncA1 ALA 108 H 0.06 0.59 0.22 -0.55 8.40 8.73 1fncA1 ALA 108 HA 0.02 0.20 0.44 -0.75 4.34 4.24 1fncA1 ALA 108 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.42 1fncA1 LYS 109 H -0.02 -0.07 -0.27 -0.55 8.42 7.50 1fncA1 LYS 109 HA -0.49 0.15 0.95 -0.75 4.32 4.18 1fncA1 LYS 109 HB2 -0.08 -0.01 -0.04 -0.04 1.87 1.70 1fncA1 LYS 109 HB3 -0.16 -0.17 0.16 -0.04 1.79 1.59 1fncA1 LYS 109 HG2 -0.10 0.09 -0.28 -0.04 1.46 1.13 1fncA1 LYS 109 HG3 -0.05 0.34 -0.37 -0.04 1.46 1.34 1fncA1 LYS 109 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.52 1fncA1 LYS 109 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.47 1fncA1 LYS 109 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1fncA1 LYS 109 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1fncA1 SER 110 H 0.01 0.12 0.01 -0.55 8.46 8.06 1fncA1 SER 110 HA 0.06 0.28 1.03 -0.75 4.49 5.12 1fncA1 SER 110 HB2 0.16 0.07 -0.03 -0.04 3.95 4.11 1fncA1 SER 110 HB3 0.13 -0.01 -0.18 -0.04 3.93 3.84 1fncA1 VAL 111 H 0.17 0.55 0.27 -0.55 8.24 8.68 1fncA1 VAL 111 HA 0.10 0.08 0.60 -0.75 4.13 4.15 1fncA1 VAL 111 HB 0.26 0.13 -0.23 -0.04 2.12 2.24 1fncA1 VAL 111 HG13 0.19 0.01 -0.15 -0.04 0.97 0.99 1fncA1 VAL 111 HG23 -0.35 0.01 -0.09 -0.04 0.95 0.48 1fncA1 SER 112 H -0.15 0.14 0.15 -0.55 8.46 8.05 1fncA1 SER 112 HA -0.41 0.45 1.18 -0.75 4.49 4.95 1fncA1 SER 112 HB2 -0.20 -0.09 -0.09 -0.04 3.95 3.53 1fncA1 SER 112 HB3 -0.49 0.10 -0.06 -0.04 3.93 3.43 1fncA1 LEU 113 H -0.47 0.64 0.37 -0.55 8.37 8.36 1fncA1 LEU 113 HA -0.12 0.19 0.92 -0.75 4.35 4.59 1fncA1 LEU 113 HB2 -0.21 -0.01 -0.11 -0.04 1.64 1.26 1fncA1 LEU 113 HB3 -0.11 -0.01 -0.05 -0.04 1.64 1.43 1fncA1 LEU 113 HG -0.17 -0.01 -0.32 -0.04 1.64 1.09 1fncA1 LEU 113 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 1fncA1 LEU 113 HD23 -0.02 0.04 -0.22 -0.04 0.89 0.64 1fncA1 CYS 114 H 0.03 0.29 0.13 -0.55 8.50 8.40 1fncA1 CYS 114 HA 0.15 0.31 1.01 -0.75 4.58 5.29 1fncA1 CYS 114 HB2 0.26 0.02 -0.04 -0.04 2.97 3.17 1fncA1 CYS 114 HB3 0.15 0.01 0.24 -0.04 2.97 3.33 1fncA1 VAL 115 H 0.13 0.73 0.30 -0.55 8.24 8.85 1fncA1 VAL 115 HA 0.16 0.18 1.21 -0.75 4.13 4.93 1fncA1 VAL 115 HB 0.03 0.03 0.04 -0.04 2.12 2.18 1fncA1 VAL 115 HG13 0.02 0.00 -0.20 -0.04 0.97 0.76 1fncA1 VAL 115 HG23 -0.17 0.00 -0.34 -0.04 0.95 0.41 1fncA1 LYS 116 H 0.17 0.12 0.20 -0.55 8.42 8.36 1fncA1 LYS 116 HA 0.18 0.26 0.97 -0.75 4.32 4.98 1fncA1 LYS 116 HB2 0.14 -0.12 0.13 -0.04 1.87 1.97 1fncA1 LYS 116 HB3 0.14 -0.04 0.04 -0.04 1.79 1.89 1fncA1 LYS 116 HG2 0.12 0.19 -0.01 -0.04 1.46 1.72 1fncA1 LYS 116 HG3 0.11 0.00 -0.01 -0.04 1.46 1.53 1fncA1 LYS 116 HD2 0.10 -0.14 0.03 -0.04 1.69 1.64 1fncA1 LYS 116 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 1fncA1 LYS 116 HE2 0.08 0.05 0.05 -0.04 2.99 3.13 1fncA1 LYS 116 HE3 0.07 -0.07 0.03 -0.04 2.99 2.98 1fncA1 ARG 117 H 0.20 0.60 0.30 -0.55 8.46 9.01 1fncA1 ARG 117 HA 0.07 0.01 0.38 -0.75 4.34 4.05 1fncA1 ARG 117 HB2 0.20 0.06 0.07 -0.04 1.90 2.19 1fncA1 ARG 117 HB3 0.15 -0.10 0.17 -0.04 1.80 1.98 1fncA1 ARG 117 HG2 0.05 -0.00 -0.20 -0.04 1.67 1.48 1fncA1 ARG 117 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.55 1fncA1 ARG 117 HD2 0.12 -0.06 -0.05 -0.04 3.22 3.19 1fncA1 ARG 117 HD3 0.04 0.02 -0.09 -0.04 3.22 3.16 1fncA1 LEU 118 H 0.09 0.06 0.17 -0.55 8.37 8.15 1fncA1 LEU 118 HA 0.12 0.19 0.85 -0.75 4.35 4.76 1fncA1 LEU 118 HB2 0.11 0.07 0.07 -0.04 1.64 1.85 1fncA1 LEU 118 HB3 0.12 -0.15 0.25 -0.04 1.64 1.81 1fncA1 LEU 118 HG 0.28 -0.03 -0.31 -0.04 1.64 1.54 1fncA1 LEU 118 HD13 0.10 0.01 -0.00 -0.04 0.93 1.00 1fncA1 LEU 118 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 1fncA1 ILE 119 H 0.13 0.29 0.20 -0.55 8.25 8.31 1fncA1 ILE 119 HA 0.07 0.22 0.98 -0.75 4.18 4.69 1fncA1 ILE 119 HB 0.07 -0.02 0.06 -0.04 1.89 1.96 1fncA1 ILE 119 HG12 0.06 0.06 -0.96 -0.04 1.49 0.61 1fncA1 ILE 119 HG13 0.07 -0.00 -0.25 -0.04 1.21 0.99 1fncA1 ILE 119 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 1fncA1 ILE 119 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 1fncA1 TYR 120 H -0.13 0.87 0.35 -0.55 8.29 8.83 1fncA1 TYR 120 HA 0.02 0.15 0.64 -0.75 4.56 4.62 1fncA1 TYR 120 HB2 0.02 0.02 0.16 -0.04 3.06 3.22 1fncA1 TYR 120 HB3 0.03 0.02 -0.06 -0.04 2.98 2.93 1fncA1 TYR 120 HD2 0.02 0.04 -0.29 -0.04 7.15 6.88 1fncA1 TYR 120 HE2 0.02 -0.05 -0.19 -0.04 6.85 6.59 1fncA1 THR 121 H 0.17 0.22 0.19 -0.55 8.28 8.31 1fncA1 THR 121 HA -0.05 0.42 0.92 -0.75 4.39 4.93 1fncA1 THR 121 HB 0.03 0.00 -0.14 -0.04 4.32 4.17 1fncA1 THR 121 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.96 1fncA1 ASN 122 H -0.02 0.57 0.20 -0.55 8.53 8.73 1fncA1 ASN 122 HA 0.16 0.17 0.51 -0.75 4.76 4.84 1fncA1 ASN 122 HB2 0.06 -0.11 0.21 -0.04 2.88 3.00 1fncA1 ASN 122 HB3 0.01 0.09 0.06 -0.04 2.79 2.91 1fncA1 ASN 122 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.03 1fncA1 ASN 122 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 1fncA1 ASP 123 H 0.06 0.16 0.17 -0.55 8.40 8.23 1fncA1 ASP 123 HA 0.04 0.13 0.40 -0.75 4.63 4.44 1fncA1 ASP 123 HB2 0.03 0.06 0.11 -0.04 2.71 2.86 1fncA1 ASP 123 HB3 0.04 0.01 0.15 -0.04 2.70 2.86 1fncA1 ALA 124 H 0.02 -0.02 -0.32 -0.55 8.40 7.54 1fncA1 ALA 124 HA 0.01 0.30 0.86 -0.75 4.34 4.76 1fncA1 ALA 124 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1fncA1 GLY 125 H 0.02 0.45 -0.45 -0.55 8.43 7.91 1fncA1 GLY 125 HA2 0.02 0.06 0.23 -0.51 4.01 3.80 1fncA1 GLY 125 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 1fncA1 GLU 126 H -0.00 -0.13 -0.46 -0.55 8.60 7.47 1fncA1 GLU 126 HA -0.02 0.17 0.65 -0.75 4.29 4.34 1fncA1 GLU 126 HB2 -0.02 -0.18 0.01 -0.04 2.09 1.86 1fncA1 GLU 126 HB3 -0.03 0.11 -0.04 -0.04 1.99 1.98 1fncA1 GLU 126 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 1fncA1 GLU 126 HG3 -0.00 0.12 -0.18 -0.04 2.34 2.24 1fncA1 THR 127 H -0.04 0.16 0.17 -0.55 8.28 8.02 1fncA1 THR 127 HA -0.08 0.14 0.69 -0.75 4.39 4.39 1fncA1 THR 127 HB -0.04 -0.03 0.15 -0.04 4.32 4.36 1fncA1 THR 127 HG23 -0.05 -0.01 -0.32 -0.04 1.22 0.79 1fncA1 ILE 128 H -0.32 1.64 0.60 -0.55 8.25 9.62 1fncA1 ILE 128 HA -0.20 0.15 0.94 -0.75 4.18 4.32 1fncA1 ILE 128 HB -1.43 -0.09 -0.10 -0.04 1.89 0.22 1fncA1 ILE 128 HG12 -0.31 0.14 -0.12 -0.04 1.49 1.15 1fncA1 ILE 128 HG13 -0.35 -0.07 -0.17 -0.04 1.21 0.58 1fncA1 ILE 128 HG23 -0.19 0.03 -0.05 -0.04 0.93 0.67 1fncA1 ILE 128 HD13 -0.10 0.01 -0.26 -0.04 0.88 0.49 1fncA1 LYS 129 H -0.11 0.19 0.15 -0.55 8.42 8.09 1fncA1 LYS 129 HA -0.03 0.19 0.89 -0.75 4.32 4.61 1fncA1 LYS 129 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1fncA1 LYS 129 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 1fncA1 LYS 129 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 1fncA1 LYS 129 HG3 -0.04 0.00 -0.04 -0.04 1.46 1.34 1fncA1 LYS 129 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 1fncA1 LYS 129 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1fncA1 LYS 129 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1fncA1 LYS 129 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1fncA1 GLY 130 H 0.10 0.80 0.28 -0.55 8.43 9.06 1fncA1 GLY 130 HA2 0.14 0.06 0.54 -0.51 4.01 4.24 1fncA1 GLY 130 HA3 0.12 -0.06 0.39 -0.51 4.01 3.95 1fncA1 VAL 131 H 0.02 0.13 0.19 -0.55 8.24 8.04 1fncA1 VAL 131 HA -0.04 0.17 0.35 -0.75 4.13 3.85 1fncA1 VAL 131 HB -0.13 -0.09 0.17 -0.04 2.12 2.02 1fncA1 VAL 131 HG13 -0.51 0.03 -0.19 -0.04 0.97 0.26 1fncA1 VAL 131 HG23 -0.09 0.02 0.08 -0.04 0.95 0.92 1fncA1 CYS 132 H 0.00 0.10 0.03 -0.55 8.50 8.09 1fncA1 CYS 132 HA 0.08 0.15 0.50 -0.75 4.58 4.55 1fncA1 CYS 132 HB2 0.05 0.06 0.12 -0.04 2.97 3.16 1fncA1 CYS 132 HB3 0.21 -0.03 0.06 -0.04 2.97 3.17 1fncA1 SER 133 H 0.10 0.02 -0.20 -0.55 8.46 7.84 1fncA1 SER 133 HA 0.04 0.09 0.23 -0.75 4.49 4.10 1fncA1 SER 133 HB2 0.09 0.24 0.17 -0.04 3.95 4.41 1fncA1 SER 133 HB3 0.15 0.02 0.14 -0.04 3.93 4.20 1fncA1 ASN 134 H 0.03 0.46 -0.26 -0.55 8.53 8.22 1fncA1 ASN 134 HA -0.08 0.02 0.44 -0.75 4.76 4.39 1fncA1 ASN 134 HB2 0.01 0.21 0.06 -0.04 2.88 3.12 1fncA1 ASN 134 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.73 1fncA1 ASN 134 HD21 0.04 0.27 0.12 -0.04 7.03 7.42 1fncA1 ASN 134 HD22 0.04 0.29 0.15 -0.04 7.74 8.18 1fncA1 PHE 135 H 0.12 0.37 -0.18 -0.55 8.34 8.10 1fncA1 PHE 135 HA -0.09 0.04 0.40 -0.75 4.62 4.22 1fncA1 PHE 135 HB2 -0.07 0.06 0.15 -0.04 3.15 3.25 1fncA1 PHE 135 HB3 -0.08 0.04 0.26 -0.04 3.06 3.25 1fncA1 PHE 135 HD2 -0.07 0.02 0.00 -0.04 7.28 7.19 1fncA1 PHE 135 HE2 -0.09 0.03 0.01 -0.04 7.38 7.29 1fncA1 PHE 135 HZ -0.10 0.13 0.09 -0.04 7.32 7.40 1fncA1 LEU 136 H 0.01 0.70 -0.09 -0.55 8.37 8.44 1fncA1 LEU 136 HA -0.44 0.05 0.32 -0.75 4.35 3.53 1fncA1 LEU 136 HB2 -0.17 0.01 0.00 -0.04 1.64 1.44 1fncA1 LEU 136 HB3 -0.14 -0.05 -0.11 -0.04 1.64 1.29 1fncA1 LEU 136 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 1fncA1 LEU 136 HD13 -0.44 -0.03 -0.15 -0.04 0.93 0.27 1fncA1 LEU 136 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 1fncA1 CYS 137 H -0.25 0.68 -0.06 -0.55 8.50 8.32 1fncA1 CYS 137 HA -0.66 -0.01 0.28 -0.75 4.58 3.45 1fncA1 CYS 137 HB2 -0.47 0.00 -0.00 -0.04 2.97 2.46 1fncA1 CYS 137 HB3 -1.73 -0.05 0.02 -0.04 2.97 1.17 1fncA1 ASP 138 H -0.36 0.36 -0.70 -0.55 8.40 7.15 1fncA1 ASP 138 HA -0.39 0.09 0.66 -0.75 4.63 4.23 1fncA1 ASP 138 HB2 -0.19 0.15 0.06 -0.04 2.71 2.70 1fncA1 ASP 138 HB3 -0.16 -0.09 0.07 -0.04 2.70 2.48 1fncA1 LEU 139 H -0.36 0.40 -0.23 -0.55 8.37 7.64 1fncA1 LEU 139 HA -0.24 -0.03 0.38 -0.75 4.35 3.70 1fncA1 LEU 139 HB2 -0.17 0.10 0.06 -0.04 1.64 1.59 1fncA1 LEU 139 HB3 -0.11 -0.05 -0.09 -0.04 1.64 1.35 1fncA1 LEU 139 HG -0.71 0.21 0.03 -0.04 1.64 1.13 1fncA1 LEU 139 HD13 -0.37 -0.04 -0.11 -0.04 0.93 0.38 1fncA1 LEU 139 HD23 -0.37 -0.01 -0.02 -0.04 0.89 0.45 1fncA1 LYS 140 H -0.10 0.08 0.17 -0.55 8.42 8.02 1fncA1 LYS 140 HA -0.02 0.25 0.91 -0.75 4.32 4.70 1fncA1 LYS 140 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1fncA1 LYS 140 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 1fncA1 LYS 140 HG2 -0.07 0.14 -0.12 -0.04 1.46 1.38 1fncA1 LYS 140 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 1fncA1 LYS 140 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1fncA1 LYS 140 HD3 -0.01 0.06 0.02 -0.04 1.68 1.70 1fncA1 LYS 140 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.88 1fncA1 LYS 140 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1fncA1 PRO 141 HA 0.04 0.07 0.13 -0.51 4.44 4.17 1fncA1 PRO 141 HB2 0.02 -0.04 0.11 -0.04 2.28 2.33 1fncA1 PRO 141 HB3 0.03 0.26 0.15 -0.04 2.02 2.42 1fncA1 PRO 141 HG2 0.03 -0.00 0.12 -0.04 2.03 2.14 1fncA1 PRO 141 HG3 0.05 0.01 0.07 -0.04 2.03 2.11 1fncA1 PRO 141 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1fncA1 PRO 141 HD3 0.03 0.15 0.11 -0.04 3.65 3.90 1fncA1 GLY 142 H 0.02 0.74 0.33 -0.55 8.43 8.98 1fncA1 GLY 142 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1fncA1 GLY 142 HA3 -0.00 0.13 0.67 -0.51 4.01 4.30 1fncA1 ALA 143 H -0.02 0.66 -0.07 -0.55 8.40 8.42 1fncA1 ALA 143 HA -0.04 0.05 0.58 -0.75 4.34 4.18 1fncA1 ALA 143 HB3 -0.07 0.00 0.15 -0.04 1.41 1.45 1fncA1 GLU 144 H -0.04 0.07 0.24 -0.55 8.60 8.33 1fncA1 GLU 144 HA -0.09 0.30 1.06 -0.75 4.29 4.81 1fncA1 GLU 144 HB2 -0.04 -0.08 0.11 -0.04 2.09 2.04 1fncA1 GLU 144 HB3 -0.08 -0.00 -0.03 -0.04 1.99 1.84 1fncA1 GLU 144 HG2 -0.08 0.08 -0.07 -0.04 2.34 2.23 1fncA1 GLU 144 HG3 -0.05 0.02 -0.08 -0.04 2.34 2.19 1fncA1 VAL 145 H -0.15 0.74 0.31 -0.55 8.24 8.58 1fncA1 VAL 145 HA -0.01 0.07 0.68 -0.75 4.13 4.12 1fncA1 VAL 145 HB -0.36 0.08 -0.28 -0.04 2.12 1.51 1fncA1 VAL 145 HG13 -0.85 -0.01 -0.29 -0.04 0.97 -0.21 1fncA1 VAL 145 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.59 1fncA1 LYS 146 H -0.03 0.22 0.16 -0.55 8.42 8.21 1fncA1 LYS 146 HA -0.11 0.29 0.89 -0.75 4.32 4.64 1fncA1 LYS 146 HB2 -0.05 0.02 0.15 -0.04 1.87 1.96 1fncA1 LYS 146 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 1fncA1 LYS 146 HG2 -0.09 0.05 -0.13 -0.04 1.46 1.25 1fncA1 LYS 146 HG3 -0.06 -0.10 -0.09 -0.04 1.46 1.17 1fncA1 LYS 146 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 1fncA1 LYS 146 HD3 -0.06 0.03 -0.07 -0.04 1.68 1.54 1fncA1 LYS 146 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.79 1fncA1 LYS 146 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.81 1fncA1 LEU 147 H -0.05 0.72 0.38 -0.55 8.37 8.87 1fncA1 LEU 147 HA 0.02 0.36 1.07 -0.75 4.35 5.04 1fncA1 LEU 147 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.61 1fncA1 LEU 147 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 1fncA1 LEU 147 HG -0.06 -0.07 -0.55 -0.04 1.64 0.92 1fncA1 LEU 147 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.79 1fncA1 LEU 147 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.64 1fncA1 THR 148 H 0.05 0.46 0.29 -0.55 8.28 8.54 1fncA1 THR 148 HA 0.18 0.16 0.61 -0.75 4.39 4.59 1fncA1 THR 148 HB 0.09 0.17 -0.05 -0.04 4.32 4.49 1fncA1 THR 148 HG23 0.06 0.02 -0.54 -0.04 1.22 0.72 1fncA1 GLY 149 H 0.14 0.88 0.32 -0.55 8.43 9.23 1fncA1 GLY 149 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1fncA1 GLY 149 HA3 0.06 0.17 1.14 -0.51 4.01 4.87 1fncA1 PRO 150 HA 0.04 0.21 0.53 -0.51 4.44 4.70 1fncA1 PRO 150 HB2 0.06 0.12 -0.00 -0.04 2.28 2.42 1fncA1 PRO 150 HB3 0.08 -0.00 0.05 -0.04 2.02 2.10 1fncA1 PRO 150 HG2 0.06 0.25 -0.09 -0.04 2.03 2.21 1fncA1 PRO 150 HG3 0.10 -0.00 -0.26 -0.04 2.03 1.83 1fncA1 PRO 150 HD2 0.04 -0.10 -0.15 -0.04 3.68 3.43 1fncA1 PRO 150 HD3 0.08 0.19 0.37 -0.04 3.65 4.25 1fncA1 VAL 151 H 0.01 0.62 0.44 -0.55 8.24 8.76 1fncA1 VAL 151 HA 0.02 0.16 1.02 -0.75 4.13 4.57 1fncA1 VAL 151 HB 0.00 -0.04 -0.01 -0.04 2.12 2.04 1fncA1 VAL 151 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1fncA1 VAL 151 HG23 0.02 0.01 -0.18 -0.04 0.95 0.75 1fncA1 GLY 152 H 0.02 0.12 0.12 -0.55 8.43 8.14 1fncA1 GLY 152 HA2 0.03 -0.09 0.46 -0.51 4.01 3.89 1fncA1 GLY 152 HA3 0.03 0.21 0.89 -0.51 4.01 4.63 1fncA1 LYS 153 H 0.04 -0.10 0.22 -0.55 8.42 8.03 1fncA1 LYS 153 HA 0.05 0.28 0.62 -0.75 4.32 4.52 1fncA1 LYS 153 HB2 0.04 -0.06 0.01 -0.04 1.87 1.82 1fncA1 LYS 153 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 1fncA1 LYS 153 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 1fncA1 LYS 153 HG3 0.03 0.17 -0.19 -0.04 1.46 1.43 1fncA1 LYS 153 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.51 1fncA1 LYS 153 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1fncA1 LYS 153 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1fncA1 LYS 153 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 1fncA1 GLU 154 H 0.06 -0.13 0.18 -0.55 8.60 8.16 1fncA1 GLU 154 HA 0.08 0.15 0.35 -0.75 4.29 4.11 1fncA1 GLU 154 HB2 0.06 -0.01 0.16 -0.04 2.09 2.25 1fncA1 GLU 154 HB3 0.07 -0.06 0.13 -0.04 1.99 2.08 1fncA1 GLU 154 HG2 0.07 0.14 -0.07 -0.04 2.34 2.43 1fncA1 GLU 154 HG3 0.09 0.07 -0.34 -0.04 2.34 2.11 1fncA1 MET 155 H 0.12 0.02 -0.27 -0.55 8.47 7.79 1fncA1 MET 155 HA 0.43 0.23 0.59 -0.75 4.52 5.02 1fncA1 MET 155 HB2 0.08 0.23 0.12 -0.04 2.15 2.55 1fncA1 MET 155 HB3 0.13 -0.02 0.08 -0.04 2.03 2.17 1fncA1 MET 155 HG2 0.10 -0.14 -0.18 -0.04 2.63 2.38 1fncA1 MET 155 HG3 0.05 -0.04 -0.07 -0.04 2.56 2.46 1fncA1 MET 155 HE3 0.15 -0.01 -0.16 -0.04 2.10 2.04 1fncA1 LEU 156 H 0.17 0.31 -0.55 -0.55 8.37 7.76 1fncA1 LEU 156 HA 0.09 0.20 0.28 -0.75 4.35 4.16 1fncA1 LEU 156 HB2 0.05 -0.02 -0.13 -0.04 1.64 1.51 1fncA1 LEU 156 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 1fncA1 LEU 156 HG 0.07 -0.20 -0.24 -0.04 1.64 1.23 1fncA1 LEU 156 HD13 0.03 0.06 -0.07 -0.04 0.93 0.90 1fncA1 LEU 156 HD23 0.03 0.06 -0.16 -0.04 0.89 0.78 1fncA1 MET 157 H -0.28 0.10 0.11 -0.55 8.47 7.86 1fncA1 MET 157 HA -0.51 0.11 0.32 -0.75 4.52 3.69 1fncA1 MET 157 HB2 -0.47 -0.08 0.01 -0.04 2.15 1.57 1fncA1 MET 157 HB3 -0.54 0.17 -0.03 -0.04 2.03 1.59 1fncA1 MET 157 HG2 -2.28 0.01 -0.02 -0.04 2.63 0.30 1fncA1 MET 157 HG3 -1.19 -0.03 0.01 -0.04 2.56 1.31 1fncA1 MET 157 HE3 -0.60 -0.01 -0.02 -0.04 2.10 1.42 1fncA1 PRO 158 HA -0.17 0.15 0.56 -0.51 4.44 4.48 1fncA1 PRO 158 HB2 -0.38 -0.04 -0.08 -0.04 2.28 1.74 1fncA1 PRO 158 HB3 -1.05 0.09 0.10 -0.04 2.02 1.12 1fncA1 PRO 158 HG2 -0.21 0.04 -0.00 -0.04 2.03 1.81 1fncA1 PRO 158 HG3 -0.31 0.08 0.03 -0.04 2.03 1.79 1fncA1 PRO 158 HD2 -0.32 0.07 0.12 -0.04 3.68 3.50 1fncA1 PRO 158 HD3 -0.13 0.16 0.16 -0.04 3.65 3.80 1fncA1 LYS 159 H -0.08 0.75 0.32 -0.55 8.42 8.86 1fncA1 LYS 159 HA -0.03 0.04 0.32 -0.75 4.32 3.90 1fncA1 LYS 159 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1fncA1 LYS 159 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.67 1fncA1 LYS 159 HG2 -0.02 -0.08 -0.18 -0.04 1.46 1.13 1fncA1 LYS 159 HG3 -0.02 -0.05 -0.64 -0.04 1.46 0.71 1fncA1 LYS 159 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 1fncA1 LYS 159 HD3 -0.00 -0.08 -0.06 -0.04 1.68 1.50 1fncA1 LYS 159 HE2 -0.01 -0.20 -0.03 -0.04 2.99 2.71 1fncA1 LYS 159 HE3 0.01 0.12 -0.27 -0.04 2.99 2.81 1fncA1 ASP 160 H -0.05 0.10 -0.10 -0.55 8.40 7.80 1fncA1 ASP 160 HA 0.04 0.11 0.43 -0.75 4.63 4.46 1fncA1 ASP 160 HB2 0.07 0.05 0.11 -0.04 2.71 2.89 1fncA1 ASP 160 HB3 0.04 0.02 0.14 -0.04 2.70 2.85 1fncA1 PRO 161 HA 0.09 0.10 0.17 -0.51 4.44 4.30 1fncA1 PRO 161 HB2 -0.24 0.19 0.06 -0.04 2.28 2.25 1fncA1 PRO 161 HB3 -0.37 -0.06 0.05 -0.04 2.02 1.59 1fncA1 PRO 161 HG2 -0.08 0.00 0.01 -0.04 2.03 1.93 1fncA1 PRO 161 HG3 -0.06 0.03 0.09 -0.04 2.03 2.06 1fncA1 PRO 161 HD2 -0.00 -0.02 0.16 -0.04 3.68 3.78 1fncA1 PRO 161 HD3 0.03 0.27 0.29 -0.04 3.65 4.20 1fncA1 ASN 162 H -0.01 0.03 -0.45 -0.55 8.53 7.54 1fncA1 ASN 162 HA -0.26 0.18 0.91 -0.75 4.76 4.83 1fncA1 ASN 162 HB2 -0.02 -0.05 -0.00 -0.04 2.88 2.76 1fncA1 ASN 162 HB3 -0.06 0.03 0.11 -0.04 2.79 2.83 1fncA1 ASN 162 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.89 1fncA1 ASN 162 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.59 1fncA1 ALA 163 H 0.13 0.46 -0.20 -0.55 8.40 8.25 1fncA1 ALA 163 HA 0.20 0.05 0.45 -0.75 4.34 4.29 1fncA1 ALA 163 HB3 0.24 0.01 0.04 -0.04 1.41 1.65 1fncA1 THR 164 H 0.25 0.70 0.45 -0.55 8.28 9.13 1fncA1 THR 164 HA 0.25 0.21 1.01 -0.75 4.39 5.11 1fncA1 THR 164 HB 0.18 -0.04 0.26 -0.04 4.32 4.69 1fncA1 THR 164 HG23 0.22 -0.03 -0.09 -0.04 1.22 1.28 1fncA1 ILE 165 H 0.31 0.74 0.36 -0.55 8.25 9.11 1fncA1 ILE 165 HA 0.32 0.29 1.11 -0.75 4.18 5.15 1fncA1 ILE 165 HB 0.16 -0.08 0.18 -0.04 1.89 2.11 1fncA1 ILE 165 HG12 0.23 0.06 -0.18 -0.04 1.49 1.56 1fncA1 ILE 165 HG13 0.30 0.03 -0.49 -0.04 1.21 1.01 1fncA1 ILE 165 HG23 0.23 -0.02 -0.17 -0.04 0.93 0.94 1fncA1 ILE 165 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.64 1fncA1 ILE 166 H 0.19 0.66 0.33 -0.55 8.25 8.88 1fncA1 ILE 166 HA 0.13 0.21 1.01 -0.75 4.18 4.77 1fncA1 ILE 166 HB 0.02 0.00 0.09 -0.04 1.89 1.96 1fncA1 ILE 166 HG12 0.19 -0.02 -0.10 -0.04 1.49 1.52 1fncA1 ILE 166 HG13 0.23 -0.05 -0.38 -0.04 1.21 0.97 1fncA1 ILE 166 HG23 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1fncA1 ILE 166 HD13 0.13 0.01 -0.15 -0.04 0.88 0.83 1fncA1 MET 167 H -0.09 0.66 0.43 -0.55 8.47 8.93 1fncA1 MET 167 HA -0.56 0.20 0.88 -0.75 4.52 4.28 1fncA1 MET 167 HB2 -0.39 -0.03 0.15 -0.04 2.15 1.84 1fncA1 MET 167 HB3 -1.67 -0.07 -0.05 -0.04 2.03 0.19 1fncA1 MET 167 HG2 -0.64 0.04 -0.16 -0.04 2.63 1.82 1fncA1 MET 167 HG3 -0.15 0.03 -0.43 -0.04 2.56 1.97 1fncA1 MET 167 HE3 0.07 0.02 -0.15 -0.04 2.10 2.00 1fncA1 LEU 168 H -0.29 0.66 0.34 -0.55 8.37 8.54 1fncA1 LEU 168 HA -0.07 0.18 0.99 -0.75 4.35 4.69 1fncA1 LEU 168 HB2 -0.13 -0.04 0.22 -0.04 1.64 1.65 1fncA1 LEU 168 HB3 -0.13 -0.10 0.00 -0.04 1.64 1.37 1fncA1 LEU 168 HG -0.22 0.09 -0.24 -0.04 1.64 1.22 1fncA1 LEU 168 HD13 -0.25 -0.01 -0.13 -0.04 0.93 0.49 1fncA1 LEU 168 HD23 -0.33 0.03 -0.19 -0.04 0.89 0.35 1fncA1 GLY 169 H 0.08 0.68 0.38 -0.55 8.43 9.03 1fncA1 GLY 169 HA2 0.21 0.38 1.10 -0.51 4.01 5.19 1fncA1 GLY 169 HA3 0.32 0.04 0.20 -0.51 4.01 4.06 1fncA1 THR 170 H 0.05 0.44 0.41 -0.55 8.28 8.64 1fncA1 THR 170 HA 0.08 0.24 1.07 -0.75 4.39 5.02 1fncA1 THR 170 HB -0.01 0.04 0.07 -0.04 4.32 4.38 1fncA1 THR 170 HG23 -0.03 0.01 0.06 -0.04 1.22 1.23 1fncA1 GLY 171 H 0.10 0.66 0.31 -0.55 8.43 8.95 1fncA1 GLY 171 HA2 0.10 0.13 0.43 -0.51 4.01 4.16 1fncA1 GLY 171 HA3 0.08 -0.01 0.57 -0.51 4.01 4.15 1fncA1 THR 172 H 0.13 0.17 0.27 -0.55 8.28 8.31 1fncA1 THR 172 HA 0.17 0.09 0.32 -0.75 4.39 4.22 1fncA1 THR 172 HB 0.17 0.15 0.20 -0.04 4.32 4.80 1fncA1 THR 172 HG23 0.16 -0.04 0.01 -0.04 1.22 1.30 1fncA1 GLY 173 H 0.11 0.42 -0.63 -0.55 8.43 7.79 1fncA1 GLY 173 HA2 0.10 0.09 0.43 -0.51 4.01 4.12 1fncA1 GLY 173 HA3 0.04 0.10 0.12 -0.51 4.01 3.76 1fncA1 ILE 174 H 0.16 0.40 -0.50 -0.55 8.25 7.76 1fncA1 ILE 174 HA 0.29 0.07 0.33 -0.75 4.18 4.12 1fncA1 ILE 174 HB 0.29 0.04 -0.01 -0.04 1.89 2.18 1fncA1 ILE 174 HG12 0.62 0.07 -0.12 -0.04 1.49 2.02 1fncA1 ILE 174 HG13 0.49 -0.03 -0.18 -0.04 1.21 1.45 1fncA1 ILE 174 HG23 0.36 -0.01 -0.19 -0.04 0.93 1.04 1fncA1 ILE 174 HD13 0.28 -0.00 -0.07 -0.04 0.88 1.05 1fncA1 ALA 175 H 0.04 0.43 -0.42 -0.55 8.40 7.90 1fncA1 ALA 175 HA -0.03 -0.03 0.25 -0.75 4.34 3.78 1fncA1 ALA 175 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.34 1fncA1 PRO 176 HA -0.22 0.18 0.34 -0.51 4.44 4.23 1fncA1 PRO 176 HB2 -0.69 0.09 -0.14 -0.04 2.28 1.49 1fncA1 PRO 176 HB3 -0.28 0.05 0.06 -0.04 2.02 1.81 1fncA1 PRO 176 HG2 -1.35 0.07 -0.11 -0.04 2.03 0.60 1fncA1 PRO 176 HG3 -0.40 0.01 -0.01 -0.04 2.03 1.60 1fncA1 PRO 176 HD2 -0.48 0.27 -0.35 -0.04 3.68 3.07 1fncA1 PRO 176 HD3 -0.23 0.02 0.03 -0.04 3.65 3.43 1fncA1 PHE 177 H -0.66 0.29 -0.49 -0.55 8.34 6.93 1fncA1 PHE 177 HA -0.50 0.10 0.61 -0.75 4.62 4.08 1fncA1 PHE 177 HB2 -0.06 0.07 0.02 -0.04 3.15 3.14 1fncA1 PHE 177 HB3 -0.13 -0.01 -0.04 -0.04 3.06 2.85 1fncA1 PHE 177 HD2 -0.38 -0.02 -0.12 -0.04 7.28 6.72 1fncA1 PHE 177 HE2 -0.19 0.02 -0.25 -0.04 7.38 6.92 1fncA1 PHE 177 HZ -0.04 -0.04 -0.42 -0.04 7.32 6.78 1fncA1 ARG 178 H 0.04 0.58 -0.08 -0.55 8.46 8.44 1fncA1 ARG 178 HA 0.32 0.02 0.40 -0.75 4.34 4.32 1fncA1 ARG 178 HB2 -0.01 -0.08 -0.01 -0.04 1.90 1.77 1fncA1 ARG 178 HB3 -0.14 0.18 0.11 -0.04 1.80 1.90 1fncA1 ARG 178 HG2 -0.16 0.01 -0.17 -0.04 1.67 1.31 1fncA1 ARG 178 HG3 0.13 -0.07 -0.01 -0.04 1.67 1.69 1fncA1 ARG 178 HD2 -1.52 -0.10 -0.07 -0.04 3.22 1.48 1fncA1 ARG 178 HD3 -0.56 0.19 -0.02 -0.04 3.22 2.79 1fncA1 SER 179 H -0.03 0.37 -0.41 -0.55 8.46 7.84 1fncA1 SER 179 HA 0.05 -0.11 -0.09 -0.75 4.49 3.58 1fncA1 SER 179 HB2 -0.03 0.17 -0.11 -0.04 3.95 3.93 1fncA1 SER 179 HB3 0.04 0.28 0.12 -0.04 3.93 4.33 1fncA1 PHE 180 H 0.19 0.54 -0.18 -0.55 8.34 8.34 1fncA1 PHE 180 HA -0.09 -0.01 0.37 -0.75 4.62 4.14 1fncA1 PHE 180 HB2 0.00 0.05 0.12 -0.04 3.15 3.28 1fncA1 PHE 180 HB3 -0.16 0.01 -0.17 -0.04 3.06 2.70 1fncA1 PHE 180 HD2 -0.14 -0.10 -0.08 -0.04 7.28 6.92 1fncA1 PHE 180 HE2 -0.63 0.03 -0.23 -0.04 7.38 6.49 1fncA1 PHE 180 HZ -0.56 0.27 -0.24 -0.04 7.32 6.74 1fncA1 LEU 181 H 0.18 0.61 -0.28 -0.55 8.37 8.34 1fncA1 LEU 181 HA -0.12 0.05 0.32 -0.75 4.35 3.85 1fncA1 LEU 181 HB2 0.18 0.05 0.05 -0.04 1.64 1.87 1fncA1 LEU 181 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.46 1fncA1 LEU 181 HG 0.06 0.05 0.00 -0.04 1.64 1.71 1fncA1 LEU 181 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.59 1fncA1 LEU 181 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 1fncA1 TRP 182 H 0.38 0.61 -0.17 -0.55 7.97 8.24 1fncA1 TRP 182 HA -0.09 0.03 0.37 -0.75 4.62 4.18 1fncA1 TRP 182 HB2 0.05 0.12 0.12 -0.04 3.23 3.48 1fncA1 TRP 182 HB3 0.10 -0.07 -0.07 -0.04 3.23 3.16 1fncA1 TRP 182 HD1 -0.00 0.13 0.00 -0.04 7.22 7.31 1fncA1 TRP 182 HE1 0.06 -0.06 -0.05 -0.04 10.20 10.10 1fncA1 TRP 182 HE3 0.14 -0.00 -0.11 -0.04 7.59 7.58 1fncA1 TRP 182 HZ2 0.05 -0.04 -0.03 -0.04 7.44 7.38 1fncA1 TRP 182 HZ3 0.00 0.09 -0.03 -0.04 7.13 7.15 1fncA1 TRP 182 HH2 -0.08 0.07 0.03 -0.04 7.19 7.16 1fncA1 LYS 183 H 0.18 0.38 -0.33 -0.55 8.42 8.09 1fncA1 LYS 183 HA 0.22 -0.03 0.31 -0.75 4.32 4.07 1fncA1 LYS 183 HB2 0.01 -0.16 0.12 -0.04 1.87 1.81 1fncA1 LYS 183 HB3 -0.10 0.24 0.12 -0.04 1.79 2.02 1fncA1 LYS 183 HG2 -0.13 0.10 -0.29 -0.04 1.46 1.10 1fncA1 LYS 183 HG3 -0.18 -0.09 -0.01 -0.04 1.46 1.14 1fncA1 LYS 183 HD2 -0.32 -0.14 0.01 -0.04 1.69 1.20 1fncA1 LYS 183 HD3 -0.47 0.06 -0.03 -0.04 1.68 1.20 1fncA1 LYS 183 HE2 -1.26 0.07 -0.09 -0.04 2.99 1.67 1fncA1 LYS 183 HE3 -0.78 -0.03 -0.07 -0.04 2.99 2.07 1fncA1 MET 184 H -0.13 0.44 -0.08 -0.55 8.47 8.16 1fncA1 MET 184 HA -0.09 0.03 0.58 -0.75 4.52 4.28 1fncA1 MET 184 HB2 -0.76 -0.03 0.06 -0.04 2.15 1.37 1fncA1 MET 184 HB3 -1.28 0.01 -0.07 -0.04 2.03 0.65 1fncA1 MET 184 HG2 -0.63 -0.02 -0.01 -0.04 2.63 1.92 1fncA1 MET 184 HG3 -0.29 0.00 0.00 -0.04 2.56 2.23 1fncA1 MET 184 HE3 -1.42 0.01 -0.09 -0.04 2.10 0.55 1fncA1 PHE 185 H -0.19 0.52 -0.03 -0.55 8.34 8.09 1fncA1 PHE 185 HA -0.02 0.31 1.13 -0.75 4.62 5.29 1fncA1 PHE 185 HB2 -0.50 -0.02 -0.03 -0.04 3.15 2.56 1fncA1 PHE 185 HB3 -0.20 -0.03 0.06 -0.04 3.06 2.84 1fncA1 PHE 185 HD2 -0.27 -0.01 -0.04 -0.04 7.28 6.93 1fncA1 PHE 185 HE2 -0.16 -0.02 -0.09 -0.04 7.38 7.06 1fncA1 PHE 185 HZ 0.20 0.14 -0.17 -0.04 7.32 7.45 1fncA1 PHE 186 H 0.03 0.48 0.09 -0.55 8.34 8.39 1fncA1 PHE 186 HA -0.13 0.23 1.03 -0.75 4.62 5.00 1fncA1 PHE 186 HB2 -0.49 0.01 0.13 -0.04 3.15 2.76 1fncA1 PHE 186 HB3 -0.51 -0.06 0.12 -0.04 3.06 2.57 1fncA1 PHE 186 HD2 -1.57 0.11 -0.06 -0.04 7.28 5.73 1fncA1 PHE 186 HE2 -0.35 -0.04 -0.12 -0.04 7.38 6.82 1fncA1 PHE 186 HZ -0.19 -0.02 0.00 -0.04 7.32 7.08 1fncA1 GLU 187 H 0.13 0.24 -0.13 -0.55 8.60 8.29 1fncA1 GLU 187 HA 0.04 0.15 0.99 -0.75 4.29 4.72 1fncA1 GLU 187 HB2 0.26 0.18 0.04 -0.04 2.09 2.53 1fncA1 GLU 187 HB3 -0.10 -0.00 -0.11 -0.04 1.99 1.73 1fncA1 GLU 187 HG2 0.16 0.03 -0.09 -0.04 2.34 2.40 1fncA1 GLU 187 HG3 0.26 0.01 -0.45 -0.04 2.34 2.12 1fncA1 LYS 188 H -0.10 0.12 0.12 -0.55 8.42 8.00 1fncA1 LYS 188 HA 0.01 0.21 0.80 -0.75 4.32 4.59 1fncA1 LYS 188 HB2 -0.07 -0.05 0.14 -0.04 1.87 1.84 1fncA1 LYS 188 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.75 1fncA1 LYS 188 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1fncA1 LYS 188 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1fncA1 LYS 188 HD2 0.02 0.10 -0.09 -0.04 1.69 1.68 1fncA1 LYS 188 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1fncA1 LYS 188 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.87 1fncA1 LYS 188 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1fncA1 HIS 189 H 0.12 0.39 0.20 -0.55 8.41 8.58 1fncA1 HIS 189 HA 0.04 0.14 0.97 -0.75 4.63 5.03 1fncA1 HIS 189 HB2 0.14 0.28 0.15 -0.04 3.26 3.80 1fncA1 HIS 189 HB3 0.08 -0.17 0.03 -0.04 3.20 3.10 1fncA1 HIS 189 HD2 0.10 0.28 -0.21 -0.04 6.97 7.10 1fncA1 HIS 189 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.61 1fncA1 ASP 190 H 0.11 0.15 0.13 -0.55 8.40 8.24 1fncA1 ASP 190 HA 0.05 0.10 0.43 -0.75 4.63 4.44 1fncA1 ASP 190 HB2 0.06 -0.04 0.08 -0.04 2.71 2.78 1fncA1 ASP 190 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1fncA1 ASP 191 H 0.12 0.04 -0.15 -0.55 8.40 7.86 1fncA1 ASP 191 HA 0.05 0.34 1.18 -0.75 4.63 5.45 1fncA1 ASP 191 HB2 0.06 0.02 0.05 -0.04 2.71 2.80 1fncA1 ASP 191 HB3 0.04 0.03 0.14 -0.04 2.70 2.87 1fncA1 TYR 192 H 0.18 0.30 -0.39 -0.55 8.29 7.84 1fncA1 TYR 192 HA -0.00 0.14 0.59 -0.75 4.56 4.54 1fncA1 TYR 192 HB2 -0.07 0.06 -0.18 -0.04 3.06 2.83 1fncA1 TYR 192 HB3 -0.07 -0.08 -0.02 -0.04 2.98 2.77 1fncA1 TYR 192 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.02 1fncA1 TYR 192 HE2 -0.09 0.07 -0.13 -0.04 6.85 6.65 1fncA1 LYS 193 H -0.43 0.24 0.03 -0.55 8.42 7.71 1fncA1 LYS 193 HA -0.13 0.19 0.94 -0.75 4.32 4.56 1fncA1 LYS 193 HB2 -0.06 0.01 -0.17 -0.04 1.87 1.61 1fncA1 LYS 193 HB3 -0.13 -0.05 0.08 -0.04 1.79 1.65 1fncA1 LYS 193 HG2 -0.05 -0.07 -0.04 -0.04 1.46 1.26 1fncA1 LYS 193 HG3 -0.10 0.06 -0.24 -0.04 1.46 1.14 1fncA1 LYS 193 HD2 -0.02 0.04 0.15 -0.04 1.69 1.82 1fncA1 LYS 193 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1fncA1 LYS 193 HE2 0.01 -0.09 0.02 -0.04 2.99 2.89 1fncA1 LYS 193 HE3 -0.04 0.24 -0.07 -0.04 2.99 3.08 1fncA1 PHE 194 H -0.17 0.23 0.16 -0.55 8.34 8.01 1fncA1 PHE 194 HA -0.42 0.12 0.58 -0.75 4.62 4.15 1fncA1 PHE 194 HB2 -0.21 -0.05 0.13 -0.04 3.15 2.97 1fncA1 PHE 194 HB3 -0.31 0.11 0.16 -0.04 3.06 2.98 1fncA1 PHE 194 HD2 -0.12 0.02 -0.06 -0.04 7.28 7.08 1fncA1 PHE 194 HE2 0.11 0.09 -0.19 -0.04 7.38 7.35 1fncA1 PHE 194 HZ 0.09 0.13 -0.38 -0.04 7.32 7.12 1fncA1 ASN 195 H -0.73 0.65 0.43 -0.55 8.53 8.33 1fncA1 ASN 195 HA -0.31 0.18 0.95 -0.75 4.76 4.83 1fncA1 ASN 195 HB2 -0.23 0.02 -0.05 -0.04 2.88 2.58 1fncA1 ASN 195 HB3 -0.22 -0.05 0.11 -0.04 2.79 2.59 1fncA1 ASN 195 HD21 -0.06 -0.10 0.01 -0.04 7.03 6.84 1fncA1 ASN 195 HD22 -0.12 0.34 -0.04 -0.04 7.74 7.88 1fncA1 GLY 196 H -2.49 0.03 0.07 -0.55 8.43 5.49 1fncA1 GLY 196 HA2 -0.25 0.11 0.59 -0.51 4.01 3.96 1fncA1 GLY 196 HA3 -0.34 0.36 0.19 -0.51 4.01 3.70 1fncA1 LEU 197 H 0.17 0.32 0.25 -0.55 8.37 8.56 1fncA1 LEU 197 HA 0.19 0.32 0.88 -0.75 4.35 4.99 1fncA1 LEU 197 HB2 0.05 0.06 0.02 -0.04 1.64 1.72 1fncA1 LEU 197 HB3 0.14 -0.12 0.16 -0.04 1.64 1.77 1fncA1 LEU 197 HG 0.11 0.01 -0.31 -0.04 1.64 1.41 1fncA1 LEU 197 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 1fncA1 LEU 197 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.66 1fncA1 ALA 198 H 0.41 0.73 0.26 -0.55 8.40 9.25 1fncA1 ALA 198 HA 0.29 0.20 0.98 -0.75 4.34 5.07 1fncA1 ALA 198 HB3 0.29 -0.01 0.09 -0.04 1.41 1.74 1fncA1 TRP 199 H 0.30 0.65 0.31 -0.55 7.97 8.68 1fncA1 TRP 199 HA -0.17 0.22 1.10 -0.75 4.62 5.01 1fncA1 TRP 199 HB2 -0.02 0.03 -0.19 -0.04 3.23 3.00 1fncA1 TRP 199 HB3 0.00 -0.08 0.11 -0.04 3.23 3.22 1fncA1 TRP 199 HD1 -0.61 0.16 -0.30 -0.04 7.22 6.43 1fncA1 TRP 199 HE1 -1.04 -0.03 -0.28 -0.04 10.20 8.81 1fncA1 TRP 199 HE3 0.02 0.03 -0.14 -0.04 7.59 7.46 1fncA1 TRP 199 HZ2 -1.45 -0.01 -0.11 -0.04 7.44 5.82 1fncA1 TRP 199 HZ3 0.03 0.00 -0.17 -0.04 7.13 6.96 1fncA1 TRP 199 HH2 -0.09 -0.03 -0.07 -0.04 7.19 6.96 1fncA1 LEU 200 H -0.02 0.72 0.34 -0.55 8.37 8.86 1fncA1 LEU 200 HA -0.11 0.23 1.08 -0.75 4.35 4.79 1fncA1 LEU 200 HB2 0.03 0.02 -0.05 -0.04 1.64 1.60 1fncA1 LEU 200 HB3 -0.21 0.02 0.14 -0.04 1.64 1.55 1fncA1 LEU 200 HG -0.18 -0.07 -0.54 -0.04 1.64 0.82 1fncA1 LEU 200 HD13 -0.13 0.03 -0.10 -0.04 0.93 0.68 1fncA1 LEU 200 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.18 1fncA1 PHE 201 H -0.00 0.79 0.45 -0.55 8.34 9.02 1fncA1 PHE 201 HA -0.15 0.31 1.02 -0.75 4.62 5.04 1fncA1 PHE 201 HB2 -0.20 -0.03 0.20 -0.04 3.15 3.08 1fncA1 PHE 201 HB3 -0.10 -0.10 -0.07 -0.04 3.06 2.76 1fncA1 PHE 201 HD2 -0.31 0.02 -0.18 -0.04 7.28 6.76 1fncA1 PHE 201 HE2 -0.88 0.04 -0.24 -0.04 7.38 6.25 1fncA1 PHE 201 HZ -1.18 0.03 -0.16 -0.04 7.32 5.96 1fncA1 LEU 202 H 0.08 0.64 0.37 -0.55 8.37 8.92 1fncA1 LEU 202 HA 0.16 0.27 1.14 -0.75 4.35 5.16 1fncA1 LEU 202 HB2 0.17 0.06 -0.15 -0.04 1.64 1.69 1fncA1 LEU 202 HB3 0.34 -0.00 0.06 -0.04 1.64 1.99 1fncA1 LEU 202 HG 0.27 -0.09 -0.37 -0.04 1.64 1.41 1fncA1 LEU 202 HD13 0.22 0.02 -0.11 -0.04 0.93 1.02 1fncA1 LEU 202 HD23 0.43 -0.01 -0.08 -0.04 0.89 1.19 1fncA1 GLY 203 H 0.14 0.66 0.40 -0.55 8.43 9.08 1fncA1 GLY 203 HA2 0.17 0.30 1.00 -0.51 4.01 4.97 1fncA1 GLY 203 HA3 0.11 -0.10 0.51 -0.51 4.01 4.01 1fncA1 VAL 204 H 0.14 0.51 0.35 -0.55 8.24 8.69 1fncA1 VAL 204 HA 0.09 0.09 0.84 -0.75 4.13 4.39 1fncA1 VAL 204 HB 0.05 0.02 0.13 -0.04 2.12 2.29 1fncA1 VAL 204 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.92 1fncA1 VAL 204 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.76 1fncA1 PRO 205 HA 0.08 0.02 0.63 -0.51 4.44 4.66 1fncA1 PRO 205 HB2 0.04 0.08 0.01 -0.04 2.28 2.36 1fncA1 PRO 205 HB3 0.06 0.06 0.13 -0.04 2.02 2.23 1fncA1 PRO 205 HG2 0.03 0.04 0.16 -0.04 2.03 2.23 1fncA1 PRO 205 HG3 0.05 0.13 0.15 -0.04 2.03 2.31 1fncA1 PRO 205 HD2 0.05 0.14 0.31 -0.04 3.68 4.13 1fncA1 PRO 205 HD3 0.06 0.11 0.24 -0.04 3.65 4.02 1fncA1 THR 206 H 0.02 0.22 0.06 -0.55 8.28 8.03 1fncA1 THR 206 HA 0.01 0.28 0.94 -0.75 4.39 4.86 1fncA1 THR 206 HB -0.00 0.02 0.01 -0.04 4.32 4.30 1fncA1 THR 206 HG23 0.01 0.07 -0.30 -0.04 1.22 0.96 1fncA1 SER 207 H -0.02 0.29 0.12 -0.55 8.46 8.31 1fncA1 SER 207 HA -0.08 0.11 0.30 -0.75 4.49 4.07 1fncA1 SER 207 HB2 -0.03 0.02 0.11 -0.04 3.95 4.01 1fncA1 SER 207 HB3 -0.05 0.08 0.04 -0.04 3.93 3.95 1fncA1 SER 208 H -0.03 0.05 -0.38 -0.55 8.46 7.56 1fncA1 SER 208 HA -0.06 0.26 0.74 -0.75 4.49 4.69 1fncA1 SER 208 HB2 -0.05 -0.12 0.21 -0.04 3.95 3.96 1fncA1 SER 208 HB3 -0.04 0.08 0.06 -0.04 3.93 3.99 1fncA1 SER 209 H -0.04 0.58 -0.45 -0.55 8.46 8.01 1fncA1 SER 209 HA -0.05 0.19 0.74 -0.75 4.49 4.62 1fncA1 SER 209 HB2 0.01 -0.10 0.20 -0.04 3.95 4.02 1fncA1 SER 209 HB3 -0.00 0.05 0.16 -0.04 3.93 4.10 1fncA1 LEU 210 H -0.08 0.30 -0.27 -0.55 8.37 7.77 1fncA1 LEU 210 HA -0.03 0.09 0.67 -0.75 4.35 4.32 1fncA1 LEU 210 HB2 -0.18 0.10 0.18 -0.04 1.64 1.70 1fncA1 LEU 210 HB3 -0.31 0.00 0.06 -0.04 1.64 1.35 1fncA1 LEU 210 HG -0.15 -0.04 -0.15 -0.04 1.64 1.26 1fncA1 LEU 210 HD13 -0.40 0.02 0.00 -0.04 0.93 0.51 1fncA1 LEU 210 HD23 -0.48 0.00 -0.10 -0.04 0.89 0.28 1fncA1 LEU 211 H 0.06 0.31 0.07 -0.55 8.37 8.26 1fncA1 LEU 211 HA -0.24 0.06 0.26 -0.75 4.35 3.67 1fncA1 LEU 211 HB2 0.24 0.00 0.01 -0.04 1.64 1.84 1fncA1 LEU 211 HB3 -0.20 0.01 -0.10 -0.04 1.64 1.31 1fncA1 LEU 211 HG 0.06 0.17 0.08 -0.04 1.64 1.90 1fncA1 LEU 211 HD13 0.12 0.01 -0.18 -0.04 0.93 0.84 1fncA1 LEU 211 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 1fncA1 TYR 212 H -0.44 0.19 0.14 -0.55 8.29 7.62 1fncA1 TYR 212 HA -0.17 0.00 0.28 -0.75 4.56 3.92 1fncA1 TYR 212 HB2 -0.48 0.21 -0.07 -0.04 3.06 2.67 1fncA1 TYR 212 HB3 -0.46 -0.01 0.12 -0.04 2.98 2.58 1fncA1 TYR 212 HD2 -0.02 0.05 -0.21 -0.04 7.15 6.93 1fncA1 TYR 212 HE2 -0.26 -0.01 -0.12 -0.04 6.85 6.42 1fncA1 LYS 213 H -0.00 0.37 -0.50 -0.55 8.42 7.74 1fncA1 LYS 213 HA 0.35 0.08 0.17 -0.75 4.32 4.16 1fncA1 LYS 213 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.80 1fncA1 LYS 213 HB3 -0.02 0.01 0.06 -0.04 1.79 1.81 1fncA1 LYS 213 HG2 0.09 0.00 -0.32 -0.04 1.46 1.19 1fncA1 LYS 213 HG3 0.28 -0.00 -0.06 -0.04 1.46 1.64 1fncA1 LYS 213 HD2 -0.41 -0.03 -0.03 -0.04 1.69 1.17 1fncA1 LYS 213 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1fncA1 LYS 213 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1fncA1 LYS 213 HE3 0.08 0.01 -0.07 -0.04 2.99 2.96 1fncA1 GLU 214 H -0.01 0.11 -0.17 -0.55 8.60 7.98 1fncA1 GLU 214 HA 0.06 0.09 0.41 -0.75 4.29 4.09 1fncA1 GLU 214 HB2 0.00 0.03 0.07 -0.04 2.09 2.16 1fncA1 GLU 214 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.96 1fncA1 GLU 214 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 1fncA1 GLU 214 HG3 0.03 0.02 -0.06 -0.04 2.34 2.28 1fncA1 GLU 215 H -0.04 0.18 -0.36 -0.55 8.60 7.83 1fncA1 GLU 215 HA 0.17 0.08 0.35 -0.75 4.29 4.13 1fncA1 GLU 215 HB2 -0.22 0.17 0.11 -0.04 2.09 2.11 1fncA1 GLU 215 HB3 0.13 0.03 -0.06 -0.04 1.99 2.05 1fncA1 GLU 215 HG2 0.27 0.05 -0.03 -0.04 2.34 2.59 1fncA1 GLU 215 HG3 0.12 -0.11 -0.02 -0.04 2.34 2.29 1fncA1 PHE 216 H -0.17 0.44 -0.08 -0.55 8.34 7.98 1fncA1 PHE 216 HA 0.12 0.07 0.41 -0.75 4.62 4.47 1fncA1 PHE 216 HB2 0.28 0.03 -0.00 -0.04 3.15 3.42 1fncA1 PHE 216 HB3 0.36 -0.00 -0.05 -0.04 3.06 3.33 1fncA1 PHE 216 HD2 0.22 -0.02 -0.19 -0.04 7.28 7.25 1fncA1 PHE 216 HE2 0.23 0.02 -0.13 -0.04 7.38 7.46 1fncA1 PHE 216 HZ 0.19 -0.06 -0.15 -0.04 7.32 7.27 1fncA1 GLU 217 H 0.22 0.53 -0.22 -0.55 8.60 8.58 1fncA1 GLU 217 HA 0.16 0.05 0.42 -0.75 4.29 4.16 1fncA1 GLU 217 HB2 0.11 0.08 0.08 -0.04 2.09 2.32 1fncA1 GLU 217 HB3 0.09 -0.01 -0.02 -0.04 1.99 2.01 1fncA1 GLU 217 HG2 0.21 0.14 -0.04 -0.04 2.34 2.61 1fncA1 GLU 217 HG3 0.11 -0.06 -0.07 -0.04 2.34 2.28 1fncA1 LYS 218 H 0.14 0.36 -0.23 -0.55 8.42 8.13 1fncA1 LYS 218 HA 0.08 0.03 0.54 -0.75 4.32 4.21 1fncA1 LYS 218 HB2 0.24 0.14 0.19 -0.04 1.87 2.40 1fncA1 LYS 218 HB3 0.18 0.01 0.01 -0.04 1.79 1.95 1fncA1 LYS 218 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 1fncA1 LYS 218 HG3 0.07 0.04 0.07 -0.04 1.46 1.59 1fncA1 LYS 218 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1fncA1 LYS 218 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.59 1fncA1 LYS 218 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1fncA1 LYS 218 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1fncA1 MET 219 H 0.10 0.38 -0.20 -0.55 8.47 8.20 1fncA1 MET 219 HA -0.09 0.09 0.33 -0.75 4.52 4.09 1fncA1 MET 219 HB2 -0.14 0.09 0.01 -0.04 2.15 2.07 1fncA1 MET 219 HB3 -0.74 0.01 -0.10 -0.04 2.03 1.15 1fncA1 MET 219 HG2 -0.93 0.01 -0.11 -0.04 2.63 1.56 1fncA1 MET 219 HG3 -0.32 0.28 0.04 -0.04 2.56 2.52 1fncA1 MET 219 HE3 -0.56 -0.03 -0.24 -0.04 2.10 1.23 1fncA1 LYS 220 H 0.15 0.36 -0.36 -0.55 8.42 8.01 1fncA1 LYS 220 HA 0.09 0.13 0.37 -0.75 4.32 4.16 1fncA1 LYS 220 HB2 0.13 0.05 0.07 -0.04 1.87 2.08 1fncA1 LYS 220 HB3 0.07 0.08 0.17 -0.04 1.79 2.07 1fncA1 LYS 220 HG2 -0.10 -0.11 0.01 -0.04 1.46 1.22 1fncA1 LYS 220 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1fncA1 LYS 220 HD2 -0.07 -0.02 0.11 -0.04 1.69 1.66 1fncA1 LYS 220 HD3 -0.18 0.03 0.00 -0.04 1.68 1.49 1fncA1 LYS 220 HE2 -0.33 -0.15 0.17 -0.04 2.99 2.63 1fncA1 LYS 220 HE3 -0.15 -0.12 0.07 -0.04 2.99 2.74 1fncA1 GLU 221 H 0.04 0.39 -0.21 -0.55 8.60 8.28 1fncA1 GLU 221 HA -0.00 -0.01 0.24 -0.75 4.29 3.77 1fncA1 GLU 221 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1fncA1 GLU 221 HB3 0.03 0.10 0.12 -0.04 1.99 2.20 1fncA1 GLU 221 HG2 0.01 0.01 -0.16 -0.04 2.34 2.17 1fncA1 GLU 221 HG3 0.00 -0.01 0.09 -0.04 2.34 2.38 1fncA1 LYS 222 H 0.00 0.32 -0.29 -0.55 8.42 7.90 1fncA1 LYS 222 HA 0.01 -0.04 0.44 -0.75 4.32 3.99 1fncA1 LYS 222 HB2 -0.03 0.09 0.00 -0.04 1.87 1.89 1fncA1 LYS 222 HB3 0.05 -0.04 -0.14 -0.04 1.79 1.63 1fncA1 LYS 222 HG2 0.06 -0.08 0.03 -0.04 1.46 1.42 1fncA1 LYS 222 HG3 0.13 -0.01 -0.02 -0.04 1.46 1.52 1fncA1 LYS 222 HD2 0.15 0.19 0.04 -0.04 1.69 2.02 1fncA1 LYS 222 HD3 0.07 -0.05 0.02 -0.04 1.68 1.68 1fncA1 LYS 222 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 1fncA1 LYS 222 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 1fncA1 ALA 223 H -0.12 0.57 -0.23 -0.55 8.40 8.08 1fncA1 ALA 223 HA 0.00 0.12 0.76 -0.75 4.34 4.47 1fncA1 ALA 223 HB3 -0.15 0.00 0.09 -0.04 1.41 1.32 1fncA1 PRO 224 HA -0.05 0.16 0.45 -0.51 4.44 4.49 1fncA1 PRO 224 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 1fncA1 PRO 224 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1fncA1 PRO 224 HG2 -0.02 -0.06 0.05 -0.04 2.03 1.96 1fncA1 PRO 224 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 1fncA1 PRO 224 HD2 -0.01 0.09 -0.05 -0.04 3.68 3.68 1fncA1 PRO 224 HD3 -0.02 0.36 -0.36 -0.04 3.65 3.59 1fncA1 ASP 225 H -0.01 0.12 -0.23 -0.55 8.40 7.73 1fncA1 ASP 225 HA -0.05 0.16 0.76 -0.75 4.63 4.75 1fncA1 ASP 225 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 1fncA1 ASP 225 HB3 -0.03 0.01 0.10 -0.04 2.70 2.75 1fncA1 ASN 226 H 0.03 0.33 -0.33 -0.55 8.53 8.02 1fncA1 ASN 226 HA 0.09 0.33 1.13 -0.75 4.76 5.55 1fncA1 ASN 226 HB2 0.27 0.01 0.01 -0.04 2.88 3.12 1fncA1 ASN 226 HB3 0.45 -0.03 0.02 -0.04 2.79 3.19 1fncA1 ASN 226 HD21 -0.06 -0.07 -0.06 -0.04 7.03 6.80 1fncA1 ASN 226 HD22 -0.08 0.56 -0.14 -0.04 7.74 8.04 1fncA1 PHE 227 H 0.03 0.35 -0.03 -0.55 8.34 8.15 1fncA1 PHE 227 HA -0.00 0.24 1.04 -0.75 4.62 5.14 1fncA1 PHE 227 HB2 -0.58 0.01 -0.16 -0.04 3.15 2.38 1fncA1 PHE 227 HB3 -0.33 0.07 0.01 -0.04 3.06 2.77 1fncA1 PHE 227 HD2 -0.13 0.07 -0.16 -0.04 7.28 7.02 1fncA1 PHE 227 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.16 1fncA1 PHE 227 HZ -0.37 -0.12 -0.11 -0.04 7.32 6.68 1fncA1 ARG 228 H -0.22 0.70 0.41 -0.55 8.46 8.80 1fncA1 ARG 228 HA -0.55 0.17 0.85 -0.75 4.34 4.06 1fncA1 ARG 228 HB2 -1.21 -0.05 0.08 -0.04 1.90 0.67 1fncA1 ARG 228 HB3 -1.12 -0.05 -0.01 -0.04 1.80 0.58 1fncA1 ARG 228 HG2 -0.54 0.06 -0.07 -0.04 1.67 1.08 1fncA1 ARG 228 HG3 -0.48 0.04 -0.28 -0.04 1.67 0.91 1fncA1 ARG 228 HD2 -0.65 0.04 -0.09 -0.04 3.22 2.48 1fncA1 ARG 228 HD3 -1.37 -0.03 -0.11 -0.04 3.22 1.67 1fncA1 LEU 229 H -0.49 0.26 0.18 -0.55 8.37 7.77 1fncA1 LEU 229 HA -0.55 0.20 0.95 -0.75 4.35 4.20 1fncA1 LEU 229 HB2 -0.94 0.08 -0.27 -0.04 1.64 0.47 1fncA1 LEU 229 HB3 -0.46 0.01 0.08 -0.04 1.64 1.23 1fncA1 LEU 229 HG -0.66 -0.06 -0.24 -0.04 1.64 0.63 1fncA1 LEU 229 HD13 -0.47 0.00 -0.09 -0.04 0.93 0.33 1fncA1 LEU 229 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 1fncA1 ASP 230 H -0.51 0.63 0.35 -0.55 8.40 8.32 1fncA1 ASP 230 HA -0.24 0.10 0.80 -0.75 4.63 4.53 1fncA1 ASP 230 HB2 -0.86 0.04 -0.01 -0.04 2.71 1.83 1fncA1 ASP 230 HB3 -0.04 -0.03 -0.11 -0.04 2.70 2.47 1fncA1 PHE 231 H 0.07 0.20 0.17 -0.55 8.34 8.23 1fncA1 PHE 231 HA 0.09 0.23 0.92 -0.75 4.62 5.11 1fncA1 PHE 231 HB2 0.06 0.01 0.06 -0.04 3.15 3.24 1fncA1 PHE 231 HB3 0.08 -0.05 -0.08 -0.04 3.06 2.97 1fncA1 PHE 231 HD2 0.08 0.04 -0.04 -0.04 7.28 7.32 1fncA1 PHE 231 HE2 0.15 0.04 -0.12 -0.04 7.38 7.41 1fncA1 PHE 231 HZ 0.21 0.02 -0.11 -0.04 7.32 7.40 1fncA1 ALA 232 H 0.27 0.62 0.21 -0.55 8.40 8.95 1fncA1 ALA 232 HA 0.17 0.14 0.75 -0.75 4.34 4.64 1fncA1 ALA 232 HB3 0.18 0.02 -0.18 -0.04 1.41 1.39 1fncA1 VAL 233 H 0.12 0.21 -0.07 -0.55 8.24 7.95 1fncA1 VAL 233 HA 0.09 0.29 0.79 -0.75 4.13 4.54 1fncA1 VAL 233 HB 0.05 0.02 0.11 -0.04 2.12 2.26 1fncA1 VAL 233 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1fncA1 VAL 233 HG23 0.04 0.01 -0.17 -0.04 0.95 0.80 1fncA1 SER 234 H 0.12 0.54 0.19 -0.55 8.46 8.76 1fncA1 SER 234 HA 0.04 -0.01 0.20 -0.75 4.49 3.97 1fncA1 SER 234 HB2 0.18 -0.05 -0.09 -0.04 3.95 3.95 1fncA1 SER 234 HB3 0.29 0.03 -0.05 -0.04 3.93 4.16 1fncA1 ARG 235 H 0.04 0.45 -0.05 -0.55 8.46 8.35 1fncA1 ARG 235 HA 0.01 0.20 0.93 -0.75 4.34 4.73 1fncA1 ARG 235 HB2 0.03 0.09 0.08 -0.04 1.90 2.05 1fncA1 ARG 235 HB3 0.02 0.00 0.19 -0.04 1.80 1.97 1fncA1 ARG 235 HG2 0.04 0.04 -0.07 -0.04 1.67 1.64 1fncA1 ARG 235 HG3 0.06 -0.12 0.03 -0.04 1.67 1.60 1fncA1 ARG 235 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1fncA1 ARG 235 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 1fncA1 GLU 236 H 0.02 0.35 -0.07 -0.55 8.60 8.35 1fncA1 GLU 236 HA 0.01 0.30 1.18 -0.75 4.29 5.02 1fncA1 GLU 236 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 1fncA1 GLU 236 HB3 0.01 0.02 0.12 -0.04 1.99 2.09 1fncA1 GLU 236 HG2 0.01 0.15 -0.12 -0.04 2.34 2.34 1fncA1 GLU 236 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.13 1fncA1 GLN 237 H 0.01 0.23 0.16 -0.55 8.47 8.32 1fncA1 GLN 237 HA 0.01 0.23 1.00 -0.75 4.36 4.85 1fncA1 GLN 237 HB2 0.04 -0.05 0.04 -0.04 2.15 2.15 1fncA1 GLN 237 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1fncA1 GLN 237 HG2 0.04 0.11 -0.04 -0.04 2.40 2.46 1fncA1 GLN 237 HG3 0.03 -0.10 -0.24 -0.04 2.39 2.05 1fncA1 GLN 237 HE21 0.12 0.03 -0.02 -0.04 6.97 7.05 1fncA1 GLN 237 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 1fncA1 THR 238 H 0.00 0.31 0.18 -0.55 8.28 8.22 1fncA1 THR 238 HA -0.03 0.38 0.82 -0.75 4.39 4.80 1fncA1 THR 238 HB -0.02 -0.05 -0.18 -0.04 4.32 4.03 1fncA1 THR 238 HG23 -0.03 -0.00 -0.41 -0.04 1.22 0.74 1fncA1 ASN 239 H -0.03 0.43 0.14 -0.55 8.53 8.52 1fncA1 ASN 239 HA -0.01 0.23 0.70 -0.75 4.76 4.93 1fncA1 ASN 239 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 1fncA1 ASN 239 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 1fncA1 ASN 239 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 1fncA1 ASN 239 HD22 -0.02 0.10 -0.02 -0.04 7.74 7.75 1fncA1 GLU 240 H -0.01 0.19 0.15 -0.55 8.60 8.38 1fncA1 GLU 240 HA -0.01 0.14 0.37 -0.75 4.29 4.03 1fncA1 GLU 240 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 1fncA1 GLU 240 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 1fncA1 GLU 240 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 1fncA1 GLU 240 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 1fncA1 LYS 241 H -0.02 0.02 -0.24 -0.55 8.42 7.63 1fncA1 LYS 241 HA -0.01 0.14 0.42 -0.75 4.32 4.12 1fncA1 LYS 241 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 1fncA1 LYS 241 HB3 -0.02 -0.11 -0.04 -0.04 1.79 1.58 1fncA1 LYS 241 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.42 1fncA1 LYS 241 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 1fncA1 LYS 241 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1fncA1 LYS 241 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1fncA1 LYS 241 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1fncA1 LYS 241 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1fncA1 GLY 242 H -0.02 0.77 -0.53 -0.55 8.43 8.11 1fncA1 GLY 242 HA2 -0.02 0.06 0.20 -0.51 4.01 3.74 1fncA1 GLY 242 HA3 -0.02 0.07 0.48 -0.51 4.01 4.03 1fncA1 GLU 243 H -0.03 -0.07 -0.16 -0.55 8.60 7.79 1fncA1 GLU 243 HA -0.06 0.22 0.66 -0.75 4.29 4.36 1fncA1 GLU 243 HB2 -0.05 -0.09 -0.08 -0.04 2.09 1.82 1fncA1 GLU 243 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 1fncA1 GLU 243 HG2 -0.03 0.13 -0.13 -0.04 2.34 2.26 1fncA1 GLU 243 HG3 -0.03 -0.14 -0.13 -0.04 2.34 2.00 1fncA1 LYS 244 H -0.14 0.11 0.16 -0.55 8.42 8.00 1fncA1 LYS 244 HA -0.13 0.28 0.52 -0.75 4.32 4.23 1fncA1 LYS 244 HB2 -0.28 -0.04 0.20 -0.04 1.87 1.71 1fncA1 LYS 244 HB3 -0.67 -0.13 -0.02 -0.04 1.79 0.93 1fncA1 LYS 244 HG2 -0.14 0.49 0.20 -0.04 1.46 1.97 1fncA1 LYS 244 HG3 -0.10 0.02 0.09 -0.04 1.46 1.43 1fncA1 LYS 244 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 1fncA1 LYS 244 HD3 -0.18 -0.10 0.02 -0.04 1.68 1.37 1fncA1 LYS 244 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.77 1fncA1 LYS 244 HE3 0.00 0.08 -0.05 -0.04 2.99 2.98 1fncA1 MET 245 H -0.08 0.63 0.22 -0.55 8.47 8.69 1fncA1 MET 245 HA -0.03 0.05 0.45 -0.75 4.52 4.23 1fncA1 MET 245 HB2 0.01 0.03 -0.34 -0.04 2.15 1.81 1fncA1 MET 245 HB3 0.04 -0.01 -0.11 -0.04 2.03 1.90 1fncA1 MET 245 HG2 0.08 0.03 -0.07 -0.04 2.63 2.63 1fncA1 MET 245 HG3 0.11 -0.10 -0.15 -0.04 2.56 2.38 1fncA1 MET 245 HE3 0.03 0.00 -0.24 -0.04 2.10 1.85 1fncA1 TYR 246 H -0.09 0.44 0.22 -0.55 8.29 8.32 1fncA1 TYR 246 HA 0.03 0.16 0.56 -0.75 4.56 4.56 1fncA1 TYR 246 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 1fncA1 TYR 246 HB3 0.00 -0.17 0.09 -0.04 2.98 2.87 1fncA1 TYR 246 HD2 0.02 0.03 -0.07 -0.04 7.15 7.09 1fncA1 TYR 246 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1fncA1 ILE 247 H 0.13 0.16 0.16 -0.55 8.25 8.16 1fncA1 ILE 247 HA 0.11 0.16 0.25 -0.75 4.18 3.95 1fncA1 ILE 247 HB 0.07 0.02 0.09 -0.04 1.89 2.02 1fncA1 ILE 247 HG12 -0.16 0.01 -0.22 -0.04 1.49 1.08 1fncA1 ILE 247 HG13 0.08 0.02 -0.14 -0.04 1.21 1.13 1fncA1 ILE 247 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.83 1fncA1 ILE 247 HD13 -0.00 0.07 -0.09 -0.04 0.88 0.82 1fncA1 GLN 248 H 0.05 0.06 -0.19 -0.55 8.47 7.85 1fncA1 GLN 248 HA -0.10 0.14 0.31 -0.75 4.36 3.95 1fncA1 GLN 248 HB2 -0.03 0.12 -0.07 -0.04 2.15 2.13 1fncA1 GLN 248 HB3 -0.03 -0.00 -0.15 -0.04 2.02 1.80 1fncA1 GLN 248 HG2 0.10 -0.08 -0.08 -0.04 2.40 2.29 1fncA1 GLN 248 HG3 0.05 0.12 -0.10 -0.04 2.39 2.42 1fncA1 GLN 248 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 1fncA1 GLN 248 HE22 0.12 0.09 0.00 -0.04 7.69 7.86 1fncA1 THR 249 H 0.09 0.04 -0.56 -0.55 8.28 7.30 1fncA1 THR 249 HA 0.01 0.06 0.27 -0.75 4.39 3.97 1fncA1 THR 249 HB 0.06 0.31 0.05 -0.04 4.32 4.70 1fncA1 THR 249 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 1fncA1 ARG 250 H 0.08 0.41 -0.25 -0.55 8.46 8.15 1fncA1 ARG 250 HA 0.11 0.07 0.55 -0.75 4.34 4.32 1fncA1 ARG 250 HB2 0.17 -0.03 -0.05 -0.04 1.90 1.95 1fncA1 ARG 250 HB3 0.19 0.05 0.00 -0.04 1.80 2.00 1fncA1 ARG 250 HG2 0.41 -0.02 -0.26 -0.04 1.67 1.76 1fncA1 ARG 250 HG3 0.56 0.01 -0.30 -0.04 1.67 1.90 1fncA1 ARG 250 HD2 0.36 0.00 -0.05 -0.04 3.22 3.49 1fncA1 ARG 250 HD3 0.22 -0.04 0.03 -0.04 3.22 3.40 1fncA1 MET 251 H -0.07 0.37 -0.31 -0.55 8.47 7.91 1fncA1 MET 251 HA -0.18 0.06 0.10 -0.75 4.52 3.75 1fncA1 MET 251 HB2 -0.20 0.03 0.04 -0.04 2.15 1.98 1fncA1 MET 251 HB3 -0.28 -0.01 -0.14 -0.04 2.03 1.56 1fncA1 MET 251 HG2 -1.30 0.03 -0.10 -0.04 2.63 1.21 1fncA1 MET 251 HG3 -0.68 0.13 -0.08 -0.04 2.56 1.89 1fncA1 MET 251 HE3 -0.24 0.02 -0.12 -0.04 2.10 1.72 1fncA1 ALA 252 H -0.02 0.42 -0.30 -0.55 8.40 7.95 1fncA1 ALA 252 HA -0.02 0.03 0.44 -0.75 4.34 4.03 1fncA1 ALA 252 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1fncA1 GLN 253 H 0.01 0.37 -0.40 -0.55 8.47 7.90 1fncA1 GLN 253 HA -0.09 0.02 0.40 -0.75 4.36 3.94 1fncA1 GLN 253 HB2 -0.06 -0.08 0.12 -0.04 2.15 2.09 1fncA1 GLN 253 HB3 -0.04 0.49 0.14 -0.04 2.02 2.57 1fncA1 GLN 253 HG2 -0.80 0.03 -0.13 -0.04 2.40 1.46 1fncA1 GLN 253 HG3 -0.26 -0.05 0.11 -0.04 2.39 2.16 1fncA1 GLN 253 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 1fncA1 GLN 253 HE22 -0.18 0.01 -0.01 -0.04 7.69 7.48 1fncA1 TYR 254 H 0.15 0.60 -0.70 -0.55 8.29 7.79 1fncA1 TYR 254 HA 0.16 0.20 0.98 -0.75 4.56 5.15 1fncA1 TYR 254 HB2 0.12 0.16 -0.01 -0.04 3.06 3.29 1fncA1 TYR 254 HB3 0.35 -0.13 0.14 -0.04 2.98 3.31 1fncA1 TYR 254 HD2 0.34 0.03 -0.07 -0.04 7.15 7.41 1fncA1 TYR 254 HE2 0.21 -0.02 -0.07 -0.04 6.85 6.93 1fncA1 ALA 255 H 0.08 0.52 -0.13 -0.55 8.40 8.32 1fncA1 ALA 255 HA 0.09 0.04 0.31 -0.75 4.34 4.03 1fncA1 ALA 255 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 1fncA1 VAL 256 H 0.12 0.15 -0.17 -0.55 8.24 7.78 1fncA1 VAL 256 HA 0.17 0.11 0.43 -0.75 4.13 4.09 1fncA1 VAL 256 HB 0.12 -0.03 0.06 -0.04 2.12 2.23 1fncA1 VAL 256 HG13 0.11 0.02 -0.10 -0.04 0.97 0.96 1fncA1 VAL 256 HG23 0.06 0.01 0.03 -0.04 0.95 1.00 1fncA1 GLU 257 H 0.23 0.12 -0.20 -0.55 8.60 8.20 1fncA1 GLU 257 HA 0.20 0.07 0.37 -0.75 4.29 4.17 1fncA1 GLU 257 HB2 0.29 -0.05 0.09 -0.04 2.09 2.38 1fncA1 GLU 257 HB3 0.45 0.20 0.16 -0.04 1.99 2.76 1fncA1 GLU 257 HG2 0.50 0.02 -0.18 -0.04 2.34 2.63 1fncA1 GLU 257 HG3 0.22 -0.01 0.01 -0.04 2.34 2.51 1fncA1 LEU 258 H 0.26 0.59 -0.05 -0.55 8.37 8.61 1fncA1 LEU 258 HA 0.19 0.06 0.37 -0.75 4.35 4.22 1fncA1 LEU 258 HB2 0.11 0.04 -0.03 -0.04 1.64 1.72 1fncA1 LEU 258 HB3 0.04 -0.03 -0.12 -0.04 1.64 1.49 1fncA1 LEU 258 HG 0.07 0.10 -0.04 -0.04 1.64 1.73 1fncA1 LEU 258 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 1fncA1 LEU 258 HD23 -0.49 -0.01 -0.10 -0.04 0.89 0.25 1fncA1 TRP 259 H 0.33 0.54 -0.26 -0.55 7.97 8.03 1fncA1 TRP 259 HA 0.07 -0.01 0.33 -0.75 4.62 4.26 1fncA1 TRP 259 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1fncA1 TRP 259 HB3 0.04 0.11 0.14 -0.04 3.23 3.47 1fncA1 TRP 259 HD1 0.02 0.02 -0.12 -0.04 7.22 7.10 1fncA1 TRP 259 HE1 -0.02 0.01 -0.07 -0.04 10.20 10.08 1fncA1 TRP 259 HE3 -0.01 -0.02 -0.05 -0.04 7.59 7.46 1fncA1 TRP 259 HZ2 -0.14 0.02 -0.07 -0.04 7.44 7.22 1fncA1 TRP 259 HZ3 0.28 -0.05 -0.08 -0.04 7.13 7.24 1fncA1 TRP 259 HH2 0.01 -0.07 -0.11 -0.04 7.19 6.98 1fncA1 GLU 260 H 0.18 0.35 -0.36 -0.55 8.60 8.23 1fncA1 GLU 260 HA -0.09 0.02 0.33 -0.75 4.29 3.80 1fncA1 GLU 260 HB2 0.13 0.13 0.14 -0.04 2.09 2.45 1fncA1 GLU 260 HB3 0.09 0.06 -0.05 -0.04 1.99 2.05 1fncA1 GLU 260 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 1fncA1 GLU 260 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.27 1fncA1 MET 261 H 0.10 0.52 -0.13 -0.55 8.47 8.41 1fncA1 MET 261 HA 0.05 0.01 0.56 -0.75 4.52 4.40 1fncA1 MET 261 HB2 0.16 0.07 0.15 -0.04 2.15 2.49 1fncA1 MET 261 HB3 0.13 -0.03 -0.11 -0.04 2.03 1.98 1fncA1 MET 261 HG2 0.14 -0.02 0.02 -0.04 2.63 2.73 1fncA1 MET 261 HG3 0.15 0.02 0.03 -0.04 2.56 2.72 1fncA1 MET 261 HE3 0.12 -0.00 -0.08 -0.04 2.10 2.10 1fncA1 LEU 262 H -0.03 0.52 -0.27 -0.55 8.37 8.05 1fncA1 LEU 262 HA 0.02 0.05 0.38 -0.75 4.35 4.05 1fncA1 LEU 262 HB2 -0.35 0.15 0.02 -0.04 1.64 1.42 1fncA1 LEU 262 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.55 1fncA1 LEU 262 HG 0.13 0.14 -0.06 -0.04 1.64 1.82 1fncA1 LEU 262 HD13 0.39 -0.04 -0.08 -0.04 0.93 1.15 1fncA1 LEU 262 HD23 0.26 -0.02 -0.08 -0.04 0.89 1.01 1fncA1 LYS 263 H -0.18 0.36 -0.64 -0.55 8.42 7.41 1fncA1 LYS 263 HA -0.07 0.09 0.65 -0.75 4.32 4.23 1fncA1 LYS 263 HB2 -0.15 0.17 0.10 -0.04 1.87 1.95 1fncA1 LYS 263 HB3 -0.11 -0.10 0.13 -0.04 1.79 1.67 1fncA1 LYS 263 HG2 -0.41 -0.08 -0.02 -0.04 1.46 0.91 1fncA1 LYS 263 HG3 -0.78 0.15 -0.05 -0.04 1.46 0.74 1fncA1 LYS 263 HD2 -0.22 0.03 0.02 -0.04 1.69 1.48 1fncA1 LYS 263 HD3 -0.11 -0.05 0.01 -0.04 1.68 1.49 1fncA1 LYS 263 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 1fncA1 LYS 263 HE3 -0.35 -0.01 -0.13 -0.04 2.99 2.46 1fncA1 LYS 264 H -0.04 0.46 -0.32 -0.55 8.42 7.97 1fncA1 LYS 264 HA -0.02 0.09 0.82 -0.75 4.32 4.46 1fncA1 LYS 264 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 1fncA1 LYS 264 HB3 0.01 -0.13 0.03 -0.04 1.79 1.66 1fncA1 LYS 264 HG2 -0.01 -0.02 -0.19 -0.04 1.46 1.20 1fncA1 LYS 264 HG3 -0.01 0.19 0.10 -0.04 1.46 1.70 1fncA1 LYS 264 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 1fncA1 LYS 264 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1fncA1 LYS 264 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1fncA1 LYS 264 HE3 0.04 0.06 0.06 -0.04 2.99 3.11 1fncA1 ASP 265 H -0.01 0.11 0.18 -0.55 8.40 8.13 1fncA1 ASP 265 HA -0.07 0.16 0.34 -0.75 4.63 4.30 1fncA1 ASP 265 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 1fncA1 ASP 265 HB3 0.00 -0.05 0.15 -0.04 2.70 2.75 1fncA1 ASN 266 H 0.01 0.01 -0.30 -0.55 8.53 7.70 1fncA1 ASN 266 HA 0.13 0.17 0.65 -0.75 4.76 4.95 1fncA1 ASN 266 HB2 0.16 -0.01 0.12 -0.04 2.88 3.10 1fncA1 ASN 266 HB3 0.08 -0.03 0.01 -0.04 2.79 2.81 1fncA1 ASN 266 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1fncA1 ASN 266 HD22 0.07 0.05 -0.03 -0.04 7.74 7.79 1fncA1 THR 267 H -0.11 0.43 -0.34 -0.55 8.28 7.72 1fncA1 THR 267 HA 0.15 0.20 1.18 -0.75 4.39 5.16 1fncA1 THR 267 HB -0.02 0.16 0.13 -0.04 4.32 4.55 1fncA1 THR 267 HG23 0.09 -0.06 -0.35 -0.04 1.22 0.86 1fncA1 TYR 268 H 0.32 0.70 0.38 -0.55 8.29 9.13 1fncA1 TYR 268 HA 0.04 0.25 1.12 -0.75 4.56 5.21 1fncA1 TYR 268 HB2 0.27 -0.06 0.13 -0.04 3.06 3.36 1fncA1 TYR 268 HB3 0.11 0.02 -0.01 -0.04 2.98 3.07 1fncA1 TYR 268 HD2 0.09 0.18 -0.06 -0.04 7.15 7.32 1fncA1 TYR 268 HE2 0.07 -0.04 -0.03 -0.04 6.85 6.81 1fncA1 VAL 269 H -0.04 0.91 0.35 -0.55 8.24 8.90 1fncA1 VAL 269 HA -0.02 0.26 1.26 -0.75 4.13 4.87 1fncA1 VAL 269 HB -0.39 -0.01 0.19 -0.04 2.12 1.87 1fncA1 VAL 269 HG13 -0.65 -0.03 -0.23 -0.04 0.97 0.02 1fncA1 VAL 269 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1fncA1 TYR 270 H -0.02 0.63 0.40 -0.55 8.29 8.75 1fncA1 TYR 270 HA -0.07 0.29 1.03 -0.75 4.56 5.05 1fncA1 TYR 270 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.02 1fncA1 TYR 270 HB3 0.28 -0.07 -0.12 -0.04 2.98 3.04 1fncA1 TYR 270 HD2 0.15 -0.03 -0.19 -0.04 7.15 7.04 1fncA1 TYR 270 HE2 0.20 0.05 -0.20 -0.04 6.85 6.86 1fncA1 MET 271 H -0.00 0.63 0.42 -0.55 8.47 8.97 1fncA1 MET 271 HA 0.05 0.28 1.14 -0.75 4.52 5.24 1fncA1 MET 271 HB2 -0.31 0.03 -0.19 -0.04 2.15 1.64 1fncA1 MET 271 HB3 -0.14 -0.07 0.04 -0.04 2.03 1.82 1fncA1 MET 271 HG2 -0.03 -0.05 -0.30 -0.04 2.63 2.22 1fncA1 MET 271 HG3 -0.07 0.01 -0.08 -0.04 2.56 2.38 1fncA1 MET 271 HE3 0.02 0.03 -0.14 -0.04 2.10 1.96 1fncA1 CYS 272 H 0.18 0.63 0.40 -0.55 8.50 9.16 1fncA1 CYS 272 HA 0.00 0.35 0.99 -0.75 4.58 5.17 1fncA1 CYS 272 HB2 -0.09 0.03 -0.22 -0.04 2.97 2.65 1fncA1 CYS 272 HB3 -0.16 0.13 0.15 -0.04 2.97 3.05 1fncA1 GLY 273 H -0.26 0.50 0.42 -0.55 8.43 8.55 1fncA1 GLY 273 HA2 -0.33 0.03 0.42 -0.51 4.01 3.61 1fncA1 GLY 273 HA3 -0.14 0.06 1.07 -0.51 4.01 4.49 1fncA1 LEU 274 H -0.18 0.19 0.22 -0.55 8.37 8.06 1fncA1 LEU 274 HA -0.26 0.00 0.49 -0.75 4.35 3.83 1fncA1 LEU 274 HB2 -0.11 -0.02 0.17 -0.04 1.64 1.64 1fncA1 LEU 274 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.49 1fncA1 LEU 274 HG -0.06 0.07 0.10 -0.04 1.64 1.71 1fncA1 LEU 274 HD13 -0.07 -0.02 0.09 -0.04 0.93 0.90 1fncA1 LEU 274 HD23 -0.06 0.03 0.04 -0.04 0.89 0.86 1fncA1 LYS 275 H -0.14 0.09 0.28 -0.55 8.42 8.09 1fncA1 LYS 275 HA -0.06 0.11 0.40 -0.75 4.32 4.02 1fncA1 LYS 275 HB2 -0.04 -0.05 0.18 -0.04 1.87 1.92 1fncA1 LYS 275 HB3 -0.02 0.09 -0.08 -0.04 1.79 1.73 1fncA1 LYS 275 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1fncA1 LYS 275 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1fncA1 LYS 275 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1fncA1 LYS 275 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1fncA1 LYS 275 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1fncA1 LYS 275 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1fncA1 GLY 276 H -0.07 0.03 -0.34 -0.55 8.43 7.51 1fncA1 GLY 276 HA2 -0.03 0.11 0.41 -0.51 4.01 3.99 1fncA1 GLY 276 HA3 -0.06 0.06 0.26 -0.51 4.01 3.76 1fncA1 MET 277 H -0.08 0.53 -0.24 -0.55 8.47 8.12 1fncA1 MET 277 HA -0.08 -0.01 0.33 -0.75 4.52 4.00 1fncA1 MET 277 HB2 -0.06 -0.03 -0.05 -0.04 2.15 1.98 1fncA1 MET 277 HB3 -0.09 -0.08 0.05 -0.04 2.03 1.87 1fncA1 MET 277 HG2 -0.07 0.48 -0.04 -0.04 2.63 2.96 1fncA1 MET 277 HG3 -0.03 0.03 -0.40 -0.04 2.56 2.13 1fncA1 MET 277 HE3 -0.03 -0.01 -0.32 -0.04 2.10 1.71 1fncA1 GLU 278 H -0.01 0.31 -0.43 -0.55 8.60 7.92 1fncA1 GLU 278 HA 0.09 0.07 0.32 -0.75 4.29 4.02 1fncA1 GLU 278 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1fncA1 GLU 278 HB3 0.06 0.03 0.07 -0.04 1.99 2.11 1fncA1 GLU 278 HG2 0.20 -0.01 -0.06 -0.04 2.34 2.42 1fncA1 GLU 278 HG3 0.17 0.01 -0.05 -0.04 2.34 2.42 1fncA1 LYS 279 H 0.03 0.27 -0.15 -0.55 8.42 8.02 1fncA1 LYS 279 HA 0.07 0.05 0.32 -0.75 4.32 4.00 1fncA1 LYS 279 HB2 0.04 0.03 0.07 -0.04 1.87 1.96 1fncA1 LYS 279 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1fncA1 LYS 279 HG2 0.02 0.01 -0.08 -0.04 1.46 1.36 1fncA1 LYS 279 HG3 0.02 -0.06 -0.26 -0.04 1.46 1.13 1fncA1 LYS 279 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1fncA1 LYS 279 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1fncA1 LYS 279 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1fncA1 LYS 279 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1fncA1 GLY 280 H 0.00 0.30 -0.18 -0.55 8.43 8.01 1fncA1 GLY 280 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 1fncA1 GLY 280 HA3 0.01 -0.01 0.30 -0.51 4.01 3.79 1fncA1 ILE 281 H 0.03 0.52 -0.28 -0.55 8.25 7.96 1fncA1 ILE 281 HA -0.04 -0.01 0.43 -0.75 4.18 3.81 1fncA1 ILE 281 HB 0.11 0.18 0.08 -0.04 1.89 2.22 1fncA1 ILE 281 HG12 -0.07 0.00 -0.08 -0.04 1.49 1.31 1fncA1 ILE 281 HG13 -0.03 -0.16 -0.06 -0.04 1.21 0.91 1fncA1 ILE 281 HG23 0.17 0.00 -0.20 -0.04 0.93 0.87 1fncA1 ILE 281 HD13 -0.03 0.02 -0.16 -0.04 0.88 0.66 1fncA1 ASP 282 H 0.08 0.49 -0.12 -0.55 8.40 8.31 1fncA1 ASP 282 HA -0.02 0.03 0.44 -0.75 4.63 4.33 1fncA1 ASP 282 HB2 0.13 0.07 0.14 -0.04 2.71 3.01 1fncA1 ASP 282 HB3 0.17 -0.03 0.01 -0.04 2.70 2.81 1fncA1 ASP 283 H -0.00 0.62 -0.17 -0.55 8.40 8.30 1fncA1 ASP 283 HA -0.03 -0.02 0.35 -0.75 4.63 4.17 1fncA1 ASP 283 HB2 -0.01 0.10 0.18 -0.04 2.71 2.94 1fncA1 ASP 283 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 1fncA1 ILE 284 H -0.09 0.41 -0.11 -0.55 8.25 7.91 1fncA1 ILE 284 HA -0.12 0.04 0.45 -0.75 4.18 3.80 1fncA1 ILE 284 HB -0.15 0.13 0.01 -0.04 1.89 1.83 1fncA1 ILE 284 HG12 -0.06 0.06 0.08 -0.04 1.49 1.52 1fncA1 ILE 284 HG13 -0.07 -0.08 0.02 -0.04 1.21 1.04 1fncA1 ILE 284 HG23 -0.12 -0.02 -0.08 -0.04 0.93 0.67 1fncA1 ILE 284 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 1fncA1 MET 285 H -0.35 0.48 -0.25 -0.55 8.47 7.80 1fncA1 MET 285 HA -0.49 0.10 0.66 -0.75 4.52 4.03 1fncA1 MET 285 HB2 -1.81 0.01 0.11 -0.04 2.15 0.42 1fncA1 MET 285 HB3 -2.05 -0.05 0.02 -0.04 2.03 -0.08 1fncA1 MET 285 HG2 -0.40 0.29 0.01 -0.04 2.63 2.48 1fncA1 MET 285 HG3 -0.77 -0.03 -0.08 -0.04 2.56 1.63 1fncA1 MET 285 HE3 -0.25 -0.01 0.03 -0.04 2.10 1.83 1fncA1 VAL 286 H -0.31 0.75 0.01 -0.55 8.24 8.14 1fncA1 VAL 286 HA 0.05 -0.10 0.38 -0.75 4.13 3.71 1fncA1 VAL 286 HB -0.06 0.13 0.13 -0.04 2.12 2.29 1fncA1 VAL 286 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1fncA1 VAL 286 HG23 0.12 0.05 0.00 -0.04 0.95 1.08 1fncA1 SER 287 H -0.17 0.29 -0.31 -0.55 8.46 7.73 1fncA1 SER 287 HA -0.12 0.04 0.47 -0.75 4.49 4.13 1fncA1 SER 287 HB2 -0.13 0.11 0.11 -0.04 3.95 4.00 1fncA1 SER 287 HB3 -0.12 0.01 0.01 -0.04 3.93 3.79 1fncA1 LEU 288 H -0.32 0.35 -0.22 -0.55 8.37 7.63 1fncA1 LEU 288 HA -0.36 0.05 0.44 -0.75 4.35 3.72 1fncA1 LEU 288 HB2 -0.45 0.06 0.22 -0.04 1.64 1.43 1fncA1 LEU 288 HB3 -0.79 0.00 -0.02 -0.04 1.64 0.79 1fncA1 LEU 288 HG -0.21 -0.04 0.04 -0.04 1.64 1.38 1fncA1 LEU 288 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.76 1fncA1 LEU 288 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.65 1fncA1 ALA 289 H -0.51 0.68 -0.08 -0.55 8.40 7.95 1fncA1 ALA 289 HA -1.07 0.09 0.39 -0.75 4.34 2.99 1fncA1 ALA 289 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.27 1fncA1 ALA 290 H -0.19 0.44 -0.14 -0.55 8.40 7.97 1fncA1 ALA 290 HA -0.06 0.07 0.47 -0.75 4.34 4.07 1fncA1 ALA 290 HB3 -0.07 0.02 0.17 -0.04 1.41 1.49 1fncA1 ALA 291 H -0.23 0.36 -0.52 -0.55 8.40 7.47 1fncA1 ALA 291 HA -0.09 0.01 0.17 -0.75 4.34 3.67 1fncA1 ALA 291 HB3 -0.16 0.04 0.11 -0.04 1.41 1.36 1fncA1 GLU 292 H -0.18 0.47 -0.45 -0.55 8.60 7.90 1fncA1 GLU 292 HA -0.01 0.19 1.02 -0.75 4.29 4.73 1fncA1 GLU 292 HB2 0.11 -0.02 0.02 -0.04 2.09 2.16 1fncA1 GLU 292 HB3 0.12 -0.03 0.16 -0.04 1.99 2.19 1fncA1 GLU 292 HG2 -0.18 -0.05 -0.20 -0.04 2.34 1.87 1fncA1 GLU 292 HG3 -0.20 -0.01 -0.00 -0.04 2.34 2.09 1fncA1 GLY 293 H -0.06 0.71 -0.25 -0.55 8.43 8.29 1fncA1 GLY 293 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 1fncA1 GLY 293 HA3 -0.00 0.05 0.50 -0.51 4.01 4.05 1fncA1 ILE 294 H -0.02 0.61 -0.07 -0.55 8.25 8.22 1fncA1 ILE 294 HA 0.02 0.17 0.86 -0.75 4.18 4.48 1fncA1 ILE 294 HB 0.12 0.04 -0.06 -0.04 1.89 1.95 1fncA1 ILE 294 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.34 1fncA1 ILE 294 HG13 0.06 0.14 -0.39 -0.04 1.21 0.99 1fncA1 ILE 294 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.60 1fncA1 ILE 294 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1fncA1 ASP 295 H 0.04 0.21 0.07 -0.55 8.40 8.18 1fncA1 ASP 295 HA 0.06 0.14 0.73 -0.75 4.63 4.81 1fncA1 ASP 295 HB2 0.02 0.14 0.07 -0.04 2.71 2.90 1fncA1 ASP 295 HB3 0.02 0.02 0.19 -0.04 2.70 2.90 1fncA1 TRP 296 H 0.24 0.30 0.10 -0.55 7.97 8.07 1fncA1 TRP 296 HA 0.13 0.11 0.30 -0.75 4.62 4.41 1fncA1 TRP 296 HB2 -0.01 0.15 -0.08 -0.04 3.23 3.25 1fncA1 TRP 296 HB3 -0.03 -0.03 0.06 -0.04 3.23 3.19 1fncA1 TRP 296 HD1 -0.06 -0.01 -0.13 -0.04 7.22 6.98 1fncA1 TRP 296 HE1 -0.14 -0.02 -0.06 -0.04 10.20 9.95 1fncA1 TRP 296 HE3 0.38 0.03 -0.05 -0.04 7.59 7.91 1fncA1 TRP 296 HZ2 -1.07 0.01 -0.08 -0.04 7.44 6.25 1fncA1 TRP 296 HZ3 0.25 0.12 -0.10 -0.04 7.13 7.36 1fncA1 TRP 296 HH2 -0.94 0.09 -0.08 -0.04 7.19 6.22 1fncA1 ILE 297 H 0.02 0.09 -0.21 -0.55 8.25 7.60 1fncA1 ILE 297 HA -0.44 0.11 0.55 -0.75 4.18 3.65 1fncA1 ILE 297 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1fncA1 ILE 297 HG12 -0.08 0.04 0.01 -0.04 1.49 1.42 1fncA1 ILE 297 HG13 0.03 -0.07 -0.04 -0.04 1.21 1.09 1fncA1 ILE 297 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.71 1fncA1 ILE 297 HD13 0.02 0.02 -0.01 -0.04 0.88 0.86 1fncA1 GLU 298 H -0.07 0.13 -0.23 -0.55 8.60 7.89 1fncA1 GLU 298 HA -0.12 0.13 0.58 -0.75 4.29 4.12 1fncA1 GLU 298 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1fncA1 GLU 298 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 1fncA1 GLU 298 HG2 -0.03 -0.09 0.01 -0.04 2.34 2.18 1fncA1 GLU 298 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1fncA1 TYR 299 H -0.00 0.54 -0.07 -0.55 8.29 8.21 1fncA1 TYR 299 HA -0.13 0.09 0.45 -0.75 4.56 4.22 1fncA1 TYR 299 HB2 0.08 0.02 -0.01 -0.04 3.06 3.11 1fncA1 TYR 299 HB3 -0.12 -0.03 0.07 -0.04 2.98 2.85 1fncA1 TYR 299 HD2 0.33 -0.06 -0.04 -0.04 7.15 7.35 1fncA1 TYR 299 HE2 -0.16 0.03 -0.08 -0.04 6.85 6.59 1fncA1 LYS 300 H -0.98 0.67 -0.07 -0.55 8.42 7.48 1fncA1 LYS 300 HA -1.20 0.05 0.38 -0.75 4.32 2.79 1fncA1 LYS 300 HB2 -2.36 0.17 0.15 -0.04 1.87 -0.21 1fncA1 LYS 300 HB3 -0.93 0.03 0.02 -0.04 1.79 0.88 1fncA1 LYS 300 HG2 -1.49 -0.02 0.06 -0.04 1.46 -0.04 1fncA1 LYS 300 HG3 -1.95 -0.01 -0.01 -0.04 1.46 -0.56 1fncA1 LYS 300 HD2 -0.53 0.03 -0.12 -0.04 1.69 1.02 1fncA1 LYS 300 HD3 -0.64 -0.01 -0.08 -0.04 1.68 0.91 1fncA1 LYS 300 HE2 -0.10 -0.02 -0.07 -0.04 2.99 2.76 1fncA1 LYS 300 HE3 -0.59 0.02 -0.05 -0.04 2.99 2.33 1fncA1 ARG 301 H -0.42 0.34 -0.41 -0.55 8.46 7.42 1fncA1 ARG 301 HA -0.22 -0.02 0.39 -0.75 4.34 3.74 1fncA1 ARG 301 HB2 -0.20 0.12 0.21 -0.04 1.90 1.98 1fncA1 ARG 301 HB3 -0.16 0.18 0.14 -0.04 1.80 1.93 1fncA1 ARG 301 HG2 -0.10 -0.00 -0.02 -0.04 1.67 1.51 1fncA1 ARG 301 HG3 -0.11 -0.05 0.07 -0.04 1.67 1.54 1fncA1 ARG 301 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1fncA1 ARG 301 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 1fncA1 GLN 302 H -0.24 0.42 -0.31 -0.55 8.47 7.80 1fncA1 GLN 302 HA -0.10 0.01 0.49 -0.75 4.36 4.00 1fncA1 GLN 302 HB2 -0.16 0.17 0.19 -0.04 2.15 2.31 1fncA1 GLN 302 HB3 -0.08 -0.03 0.00 -0.04 2.02 1.88 1fncA1 GLN 302 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.30 1fncA1 GLN 302 HG3 -0.07 0.11 0.09 -0.04 2.39 2.48 1fncA1 GLN 302 HE21 0.06 -0.06 -0.12 -0.04 6.97 6.81 1fncA1 GLN 302 HE22 -0.00 0.00 -0.15 -0.04 7.69 7.50 1fncA1 LEU 303 H -0.42 0.49 -0.08 -0.55 8.37 7.81 1fncA1 LEU 303 HA -0.18 0.09 0.46 -0.75 4.35 3.96 1fncA1 LEU 303 HB2 -0.39 0.00 0.14 -0.04 1.64 1.35 1fncA1 LEU 303 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.42 1fncA1 LEU 303 HG -0.95 0.10 -0.05 -0.04 1.64 0.70 1fncA1 LEU 303 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.53 1fncA1 LEU 303 HD23 -0.29 0.04 -0.03 -0.04 0.89 0.57 1fncA1 LYS 304 H -0.19 0.73 -0.05 -0.55 8.42 8.36 1fncA1 LYS 304 HA 0.08 0.07 0.40 -0.75 4.32 4.12 1fncA1 LYS 304 HB2 -0.08 0.07 0.19 -0.04 1.87 2.01 1fncA1 LYS 304 HB3 0.00 -0.04 0.01 -0.04 1.79 1.73 1fncA1 LYS 304 HG2 0.19 0.09 0.08 -0.04 1.46 1.78 1fncA1 LYS 304 HG3 -0.12 0.06 0.02 -0.04 1.46 1.38 1fncA1 LYS 304 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1fncA1 LYS 304 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1fncA1 LYS 304 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.97 1fncA1 LYS 304 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1fncA1 LYS 305 H -0.07 0.47 -0.16 -0.55 8.42 8.10 1fncA1 LYS 305 HA -0.01 -0.00 0.51 -0.75 4.32 4.06 1fncA1 LYS 305 HB2 -0.05 0.03 0.19 -0.04 1.87 2.00 1fncA1 LYS 305 HB3 -0.05 0.13 0.16 -0.04 1.79 1.99 1fncA1 LYS 305 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1fncA1 LYS 305 HG3 -0.02 -0.07 0.08 -0.04 1.46 1.41 1fncA1 LYS 305 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 1fncA1 LYS 305 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1fncA1 LYS 305 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.95 1fncA1 LYS 305 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1fncA1 ALA 306 H -0.05 0.44 -0.23 -0.55 8.40 8.02 1fncA1 ALA 306 HA -0.00 0.05 0.60 -0.75 4.34 4.23 1fncA1 ALA 306 HB3 -0.05 0.00 0.15 -0.04 1.41 1.46 1fncA1 GLU 307 H 0.01 0.32 -0.62 -0.55 8.60 7.77 1fncA1 GLU 307 HA 0.05 0.06 0.29 -0.75 4.29 3.94 1fncA1 GLU 307 HB2 0.12 0.28 -0.13 -0.04 2.09 2.32 1fncA1 GLU 307 HB3 0.15 -0.07 0.21 -0.04 1.99 2.23 1fncA1 GLU 307 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 1fncA1 GLU 307 HG3 0.05 0.12 -0.13 -0.04 2.34 2.34 1fncA1 GLN 308 H 0.00 0.56 -0.11 -0.55 8.47 8.38 1fncA1 GLN 308 HA -0.01 0.29 1.07 -0.75 4.36 4.95 1fncA1 GLN 308 HB2 -0.08 -0.11 0.06 -0.04 2.15 1.97 1fncA1 GLN 308 HB3 -0.15 0.08 0.28 -0.04 2.02 2.19 1fncA1 GLN 308 HG2 -0.70 0.05 -0.01 -0.04 2.40 1.69 1fncA1 GLN 308 HG3 -0.18 0.05 -0.17 -0.04 2.39 2.06 1fncA1 GLN 308 HE21 -0.15 0.05 0.04 -0.04 6.97 6.87 1fncA1 GLN 308 HE22 -0.33 0.72 0.23 -0.04 7.69 8.27 1fncA1 TRP 309 H 0.13 0.22 -0.29 -0.55 7.97 7.49 1fncA1 TRP 309 HA -0.08 0.18 0.94 -0.75 4.62 4.91 1fncA1 TRP 309 HB2 -0.10 0.02 -0.22 -0.04 3.23 2.89 1fncA1 TRP 309 HB3 -0.10 -0.05 -0.02 -0.04 3.23 3.01 1fncA1 TRP 309 HD1 -0.03 -0.02 -0.19 -0.04 7.22 6.94 1fncA1 TRP 309 HE1 0.08 -0.09 -0.14 -0.04 10.20 10.01 1fncA1 TRP 309 HE3 0.09 0.12 -0.05 -0.04 7.59 7.71 1fncA1 TRP 309 HZ2 0.24 -0.08 -0.13 -0.04 7.44 7.43 1fncA1 TRP 309 HZ3 0.21 0.03 -0.09 -0.04 7.13 7.24 1fncA1 TRP 309 HH2 0.12 -0.05 -0.13 -0.04 7.19 7.09 1fncA1 ASN 310 H -0.49 0.90 0.28 -0.55 8.53 8.67 1fncA1 ASN 310 HA -0.05 0.10 1.00 -0.75 4.76 5.05 1fncA1 ASN 310 HB2 -0.66 -0.04 0.11 -0.04 2.88 2.26 1fncA1 ASN 310 HB3 -0.07 0.06 -0.02 -0.04 2.79 2.72 1fncA1 ASN 310 HD21 -0.17 0.31 -0.18 -0.04 7.03 6.95 1fncA1 ASN 310 HD22 -1.05 0.04 -0.24 -0.04 7.74 6.45 1fncA1 VAL 311 H 0.02 0.22 0.17 -0.55 8.24 8.10 1fncA1 VAL 311 HA -0.02 0.28 1.18 -0.75 4.13 4.81 1fncA1 VAL 311 HB 0.08 0.01 0.00 -0.04 2.12 2.17 1fncA1 VAL 311 HG13 0.05 -0.04 -0.20 -0.04 0.97 0.73 1fncA1 VAL 311 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 1fncA1 GLU 312 H 0.03 0.63 0.18 -0.55 8.60 8.89 1fncA1 GLU 312 HA 0.06 0.13 0.85 -0.75 4.29 4.59 1fncA1 GLU 312 HB2 0.06 0.05 -0.11 -0.04 2.09 2.05 1fncA1 GLU 312 HB3 0.05 0.02 0.18 -0.04 1.99 2.20 1fncA1 GLU 312 HG2 0.20 -0.07 -0.10 -0.04 2.34 2.32 1fncA1 GLU 312 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 1fncA1 VAL 313 H 0.04 0.21 0.08 -0.55 8.24 8.02 1fncA1 VAL 313 HA -0.23 0.20 1.02 -0.75 4.13 4.37 1fncA1 VAL 313 HB -0.13 -0.17 -0.27 -0.04 2.12 1.52 1fncA1 VAL 313 HG13 -0.05 -0.03 -0.35 -0.04 0.97 0.49 1fncA1 VAL 313 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1fncA1 TYR 314 H -0.53 0.34 0.25 -0.55 8.29 7.80 1fncA1 TYR 314 HA -0.02 0.22 0.59 -0.75 4.56 4.60 1fncA1 TYR 314 HB2 -0.05 0.01 0.06 -0.04 3.06 3.04 1fncA1 TYR 314 HB3 -0.04 0.17 -0.17 -0.04 2.98 2.89 1fncA1 TYR 314 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 1fncA1 TYR 314 HE2 -0.02 0.02 0.00 -0.04 6.85 6.81