============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 11 0.840 104.601 99.352-182.837 -99.200 -91.000 TRP 12 1.040 105.003 89.721-179.193 -99.200 -91.000 TRP6 12 1.020 107.098 89.901-178.119 -99.200 -91.000 TRP 18 1.040 113.529 83.031-173.210 -99.200 -91.000 TRP6 18 1.020 114.130 82.036-175.271 -99.200 -91.000 TYR 22 0.840 106.183 69.545-166.520 -99.200 -91.000 PHE 23 1.000 99.825 77.590-170.292 -99.200 -91.000 HIS 24 0.900 96.060 74.927-170.203 -99.200 -91.000 PHE 28 1.000 101.124 71.643-174.546 -99.200 -91.000 HIS 31 0.900 108.841 68.149-173.743 -99.200 -91.000 TYR 36 0.840 102.854 83.387-170.365 -99.200 -91.000 TYR 39 0.840 99.684 89.796-180.972 -99.200 -91.000 TYR 53 0.840 101.699 83.140-165.427 -99.200 -91.000 PHE 56 1.000 106.937 85.778-167.599 -99.200 -91.000 TYR 75 0.840 87.987 101.661-178.038 -99.200 -91.000 HIS 80 0.900 90.894 82.036-173.060 -99.200 -91.000 HIS 85 0.900 96.583 83.964-173.225 -99.200 -91.000 PHE 89 1.000 90.652 93.381-166.479 -99.200 -91.000 HIS 100 0.900 84.361 101.156-173.755 -99.200 -91.000 PHE 108 1.000 80.957 92.590-167.006 -99.200 -91.000 HIS 114 0.900 88.623 83.508-163.198 -99.200 -91.000 TYR 115 0.840 91.563 88.967-162.986 -99.200 -91.000 HIS 117 0.900 87.756 92.775-153.998 -99.200 -91.000 PHE 120 1.000 85.953 95.780-165.774 -99.200 -91.000 TYR 122 0.840 80.225 96.130-168.633 -99.200 -91.000 PHE 140 1.000 85.907 93.248-181.016 -99.200 -91.000 HIS 147 0.900 91.655 77.331-173.821 -99.200 -91.000 TRP 148 1.040 88.723 78.051-170.662 -99.200 -91.000 TRP6 148 1.020 89.282 79.549-168.913 -99.200 -91.000 PHE 153 1.000 89.010 82.853-183.405 -99.200 -91.000 TYR 155 0.840 89.731 90.206-190.430 -99.200 -91.000 PHE 168 1.000 94.008 79.094-186.589 -99.200 -91.000 HIS 171 0.900 101.569 76.462-174.646 -99.200 -91.000 PHE 178 1.000 106.911 88.815-187.147 -99.200 -91.000 TYR 194 0.840 97.813 75.590-177.895 -99.200 -91.000 TYR 195 0.840 93.303 70.496-183.526 -99.200 -91.000 PHE 202 1.000 86.789 72.165-176.718 -99.200 -91.000 HIS 227 0.900 99.595 80.699-174.874 -99.200 -91.000 TRP 231 1.040 100.702 80.569-187.153 -99.200 -91.000 TRP6 231 1.020 101.989 78.676-187.751 -99.200 -91.000 TYR 242 0.840 94.569 75.035-185.482 -99.200 -91.000 TRP 245 1.040 96.508 68.273-187.501 -99.200 -91.000 TRP6 245 1.020 97.680 70.227-186.872 -99.200 -91.000 TYR 258 0.840 104.558 48.675-173.692 -99.200 -91.000 TRP 262 1.040 107.225 40.690-162.848 -99.200 -91.000 TRP6 262 1.020 109.393 41.309-162.140 -99.200 -91.000 HIS 270 0.900 108.630 43.036-181.779 -99.200 -91.000 PHE 286 1.000 104.549 57.510-178.095 -99.200 -91.000 PHE 341 1.000 98.531 45.707-175.686 -99.200 -91.000 TYR 344 0.840 94.609 36.431-167.022 -99.200 -91.000 TRP 346 1.040 95.110 36.189-159.162 -99.200 -91.000 TRP6 346 1.020 97.382 36.649-158.698 -99.200 -91.000 TRP 375 1.040 100.628 32.371-164.421 -99.200 -91.000 TRP6 375 1.020 100.894 33.904-162.639 -99.200 -91.000 TYR 386 0.840 101.685 38.962-188.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ycfB1 SER 2 HA 0.05 -0.04 0.15 -0.75 4.49 3.89 1ycfB1 SER 2 HB2 0.07 -0.05 0.05 -0.04 3.95 3.98 1ycfB1 SER 2 HB3 0.07 -0.18 0.14 -0.04 3.93 3.92 1ycfB1 GLN 3 H 0.09 -0.01 0.06 -0.55 8.47 8.07 1ycfB1 GLN 3 HA 0.06 0.08 0.41 -0.75 4.36 4.15 1ycfB1 GLN 3 HB2 0.07 -0.09 0.13 -0.04 2.15 2.23 1ycfB1 GLN 3 HB3 0.12 -0.06 0.13 -0.04 2.02 2.17 1ycfB1 GLN 3 HG2 0.09 -0.13 0.01 -0.04 2.40 2.33 1ycfB1 GLN 3 HG3 0.12 0.33 -0.16 -0.04 2.39 2.64 1ycfB1 GLN 3 HE21 0.03 -0.03 0.02 -0.04 6.97 6.96 1ycfB1 GLN 3 HE22 0.05 -0.07 0.02 -0.04 7.69 7.65 1ycfB1 PRO 4 HA 0.12 0.14 0.59 -0.51 4.44 4.78 1ycfB1 PRO 4 HB2 -0.03 -0.10 -0.04 -0.04 2.28 2.07 1ycfB1 PRO 4 HB3 -0.03 0.07 0.11 -0.04 2.02 2.12 1ycfB1 PRO 4 HG2 -0.08 0.11 0.11 -0.04 2.03 2.13 1ycfB1 PRO 4 HG3 -0.07 0.04 0.20 -0.04 2.03 2.17 1ycfB1 PRO 4 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 1ycfB1 PRO 4 HD3 0.01 0.18 0.26 -0.04 3.65 4.05 1ycfB1 VAL 5 H 0.51 0.50 0.32 -0.55 8.24 9.02 1ycfB1 VAL 5 HA 0.28 0.20 1.05 -0.75 4.13 4.91 1ycfB1 VAL 5 HB 0.40 -0.06 0.08 -0.04 2.12 2.49 1ycfB1 VAL 5 HG13 0.28 -0.02 -0.15 -0.04 0.97 1.04 1ycfB1 VAL 5 HG23 0.21 0.04 -0.19 -0.04 0.95 0.97 1ycfB1 ALA 6 H 0.28 0.16 0.13 -0.55 8.40 8.42 1ycfB1 ALA 6 HA 0.25 0.17 0.83 -0.75 4.34 4.84 1ycfB1 ALA 6 HB3 0.20 0.01 -0.00 -0.04 1.41 1.58 1ycfB1 ILE 7 H 0.05 0.63 0.36 -0.55 8.25 8.74 1ycfB1 ILE 7 HA 0.26 0.05 0.59 -0.75 4.18 4.33 1ycfB1 ILE 7 HB 0.05 0.02 -0.01 -0.04 1.89 1.91 1ycfB1 ILE 7 HG12 0.36 -0.03 -0.11 -0.04 1.49 1.67 1ycfB1 ILE 7 HG13 0.30 0.01 -0.15 -0.04 1.21 1.33 1ycfB1 ILE 7 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1ycfB1 ILE 7 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.75 1ycfB1 THR 8 H -0.11 0.49 0.23 -0.55 8.28 8.34 1ycfB1 THR 8 HA -0.07 0.11 0.44 -0.75 4.39 4.11 1ycfB1 THR 8 HB -0.09 -0.04 -0.11 -0.04 4.32 4.05 1ycfB1 THR 8 HG23 -0.06 0.02 0.09 -0.04 1.22 1.23 1ycfB1 ASP 9 H -0.06 0.14 0.12 -0.55 8.40 8.05 1ycfB1 ASP 9 HA -0.05 0.03 0.42 -0.75 4.63 4.27 1ycfB1 ASP 9 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1ycfB1 ASP 9 HB3 -0.02 0.01 0.16 -0.04 2.70 2.80 1ycfB1 GLY 10 H -0.18 0.13 0.20 -0.55 8.43 8.03 1ycfB1 GLY 10 HA2 0.03 0.02 0.44 -0.51 4.01 3.99 1ycfB1 GLY 10 HA3 -0.06 0.17 0.63 -0.51 4.01 4.24 1ycfB1 ILE 11 H -0.31 0.34 -0.47 -0.55 8.25 7.26 1ycfB1 ILE 11 HA -0.11 0.31 1.11 -0.75 4.18 4.74 1ycfB1 ILE 11 HB -0.11 -0.11 0.06 -0.04 1.89 1.69 1ycfB1 ILE 11 HG12 -0.05 -0.00 -0.08 -0.04 1.49 1.31 1ycfB1 ILE 11 HG13 -0.09 0.04 -0.14 -0.04 1.21 0.98 1ycfB1 ILE 11 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 1ycfB1 ILE 11 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.66 1ycfB1 TYR 12 H 0.13 0.77 0.39 -0.55 8.29 9.04 1ycfB1 TYR 12 HA 0.19 0.09 1.23 -0.75 4.56 5.31 1ycfB1 TYR 12 HB2 0.06 -0.02 -0.05 -0.04 3.06 3.01 1ycfB1 TYR 12 HB3 0.11 0.10 -0.10 -0.04 2.98 3.04 1ycfB1 TYR 12 HD2 0.08 0.01 -0.24 -0.04 7.15 6.96 1ycfB1 TYR 12 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 1ycfB1 TRP 13 H 0.48 1.06 0.45 -0.55 7.97 9.42 1ycfB1 TRP 13 HA 0.00 0.11 0.78 -0.75 4.62 4.76 1ycfB1 TRP 13 HB2 0.11 -0.02 0.06 -0.04 3.23 3.33 1ycfB1 TRP 13 HB3 0.06 -0.01 0.25 -0.04 3.23 3.49 1ycfB1 TRP 13 HD1 -0.37 0.05 -0.02 -0.04 7.22 6.84 1ycfB1 TRP 13 HE1 -0.24 -0.00 -0.10 -0.04 10.20 9.81 1ycfB1 TRP 13 HE3 0.00 -0.15 0.02 -0.04 7.59 7.42 1ycfB1 TRP 13 HZ2 -0.15 -0.08 -0.44 -0.04 7.44 6.73 1ycfB1 TRP 13 HZ3 -0.00 0.22 -0.09 -0.04 7.13 7.21 1ycfB1 TRP 13 HH2 -0.04 -0.04 -0.21 -0.04 7.19 6.85 1ycfB1 VAL 14 H -0.71 0.76 0.37 -0.55 8.24 8.11 1ycfB1 VAL 14 HA -0.69 0.22 0.87 -0.75 4.13 3.77 1ycfB1 VAL 14 HB -0.24 0.03 0.11 -0.04 2.12 1.98 1ycfB1 VAL 14 HG13 -0.07 -0.02 -0.36 -0.04 0.97 0.48 1ycfB1 VAL 14 HG23 -0.19 -0.00 -0.20 -0.04 0.95 0.52 1ycfB1 GLY 15 H -2.26 -0.03 0.07 -0.55 8.43 5.66 1ycfB1 GLY 15 HA2 -0.37 0.12 0.59 -0.51 4.01 3.84 1ycfB1 GLY 15 HA3 -0.43 0.08 0.58 -0.51 4.01 3.73 1ycfB1 ALA 16 H -0.03 0.46 0.30 -0.55 8.40 8.58 1ycfB1 ALA 16 HA 0.08 0.26 0.78 -0.75 4.34 4.70 1ycfB1 ALA 16 HB3 0.13 -0.00 -0.03 -0.04 1.41 1.47 1ycfB1 VAL 17 H 0.12 0.26 0.15 -0.55 8.24 8.21 1ycfB1 VAL 17 HA -0.33 0.11 0.95 -0.75 4.13 4.11 1ycfB1 VAL 17 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 1ycfB1 VAL 17 HG13 -1.30 -0.02 -0.15 -0.04 0.97 -0.54 1ycfB1 VAL 17 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.83 1ycfB1 ASP 18 H -0.53 0.78 0.39 -0.55 8.40 8.49 1ycfB1 ASP 18 HA 0.09 0.13 0.81 -0.75 4.63 4.91 1ycfB1 ASP 18 HB2 -0.56 -0.00 -0.03 -0.04 2.71 2.07 1ycfB1 ASP 18 HB3 -0.42 0.00 0.15 -0.04 2.70 2.39 1ycfB1 TRP 19 H 0.23 0.30 -0.08 -0.55 7.97 7.87 1ycfB1 TRP 19 HA -0.03 0.09 0.27 -0.75 4.62 4.20 1ycfB1 TRP 19 HB2 0.05 -0.02 0.06 -0.04 3.23 3.27 1ycfB1 TRP 19 HB3 0.02 0.04 -0.07 -0.04 3.23 3.18 1ycfB1 TRP 19 HD1 0.08 0.07 0.00 -0.04 7.22 7.33 1ycfB1 TRP 19 HE1 0.04 0.06 -0.07 -0.04 10.20 10.19 1ycfB1 TRP 19 HE3 -0.02 0.03 -0.07 -0.04 7.59 7.50 1ycfB1 TRP 19 HZ2 -0.02 0.04 -0.29 -0.04 7.44 7.13 1ycfB1 TRP 19 HZ3 -0.03 0.08 -0.09 -0.04 7.13 7.05 1ycfB1 TRP 19 HH2 -0.04 -0.20 -0.07 -0.04 7.19 6.84 1ycfB1 ASN 20 H 0.25 0.04 -0.16 -0.55 8.53 8.12 1ycfB1 ASN 20 HA 0.14 0.29 0.78 -0.75 4.76 5.22 1ycfB1 ASN 20 HB2 0.15 -0.02 -0.01 -0.04 2.88 2.96 1ycfB1 ASN 20 HB3 0.11 0.01 0.10 -0.04 2.79 2.97 1ycfB1 ASN 20 HD21 0.10 0.02 -0.02 -0.04 7.03 7.08 1ycfB1 ASN 20 HD22 0.12 0.00 -0.01 -0.04 7.74 7.81 1ycfB1 ILE 21 H 0.07 0.18 -0.27 -0.55 8.25 7.68 1ycfB1 ILE 21 HA 0.09 0.03 0.51 -0.75 4.18 4.05 1ycfB1 ILE 21 HB 0.10 -0.05 0.04 -0.04 1.89 1.94 1ycfB1 ILE 21 HG12 0.02 -0.09 -0.30 -0.04 1.49 1.07 1ycfB1 ILE 21 HG13 0.11 -0.01 0.08 -0.04 1.21 1.35 1ycfB1 ILE 21 HG23 -0.15 0.10 -0.04 -0.04 0.93 0.80 1ycfB1 ILE 21 HD13 0.09 0.03 -0.05 -0.04 0.88 0.91 1ycfB1 ARG 22 H 0.04 0.08 0.22 -0.55 8.46 8.25 1ycfB1 ARG 22 HA -0.17 0.48 0.88 -0.75 4.34 4.78 1ycfB1 ARG 22 HB2 -0.08 -0.03 0.05 -0.04 1.90 1.81 1ycfB1 ARG 22 HB3 -0.38 -0.06 0.06 -0.04 1.80 1.38 1ycfB1 ARG 22 HG2 0.01 0.16 -0.12 -0.04 1.67 1.69 1ycfB1 ARG 22 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1ycfB1 ARG 22 HD2 -0.03 -0.09 0.01 -0.04 3.22 3.07 1ycfB1 ARG 22 HD3 -0.04 0.27 -0.18 -0.04 3.22 3.23 1ycfB1 TYR 23 H 0.07 0.09 0.04 -0.55 8.29 7.94 1ycfB1 TYR 23 HA 0.05 0.15 0.70 -0.75 4.56 4.71 1ycfB1 TYR 23 HB2 0.05 -0.09 0.01 -0.04 3.06 2.99 1ycfB1 TYR 23 HB3 0.05 0.22 -0.10 -0.04 2.98 3.10 1ycfB1 TYR 23 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.90 1ycfB1 TYR 23 HE2 0.02 -0.05 -0.04 -0.04 6.85 6.75 1ycfB1 PHE 24 H 0.27 0.96 0.12 -0.55 8.34 9.13 1ycfB1 PHE 24 HA -0.07 0.10 0.82 -0.75 4.62 4.72 1ycfB1 PHE 24 HB2 -0.45 0.01 -0.16 -0.04 3.15 2.52 1ycfB1 PHE 24 HB3 -0.32 0.06 -0.08 -0.04 3.06 2.68 1ycfB1 PHE 24 HD2 -0.45 0.07 -0.04 -0.04 7.28 6.82 1ycfB1 PHE 24 HE2 -0.30 0.00 -0.03 -0.04 7.38 7.01 1ycfB1 PHE 24 HZ -0.02 -0.08 -0.03 -0.04 7.32 7.14 1ycfB1 HIS 25 H -1.31 0.10 0.09 -0.55 8.41 6.75 1ycfB1 HIS 25 HA -0.45 0.01 0.31 -0.75 4.63 3.74 1ycfB1 HIS 25 HB2 -0.05 0.01 -0.25 -0.04 3.26 2.93 1ycfB1 HIS 25 HB3 -0.06 0.04 0.26 -0.04 3.20 3.40 1ycfB1 HIS 25 HD2 -0.71 -0.06 0.04 -0.04 6.97 6.20 1ycfB1 HIS 25 HE1 0.02 0.07 -0.04 -0.04 7.75 7.77 1ycfB1 GLY 26 H -0.06 0.04 -0.19 -0.55 8.43 7.68 1ycfB1 GLY 26 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 1ycfB1 GLY 26 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 1ycfB1 PRO 27 HA -0.12 0.13 0.58 -0.51 4.44 4.53 1ycfB1 PRO 27 HB2 -0.15 0.01 0.09 -0.04 2.28 2.19 1ycfB1 PRO 27 HB3 -0.12 -0.01 -0.02 -0.04 2.02 1.83 1ycfB1 PRO 27 HG2 -0.03 0.07 -0.10 -0.04 2.03 1.93 1ycfB1 PRO 27 HG3 -0.04 0.00 0.01 -0.04 2.03 1.96 1ycfB1 PRO 27 HD2 0.00 0.20 0.25 -0.04 3.68 4.09 1ycfB1 PRO 27 HD3 -0.01 0.04 0.11 -0.04 3.65 3.75 1ycfB1 ALA 28 H 0.07 0.34 -0.31 -0.55 8.40 7.95 1ycfB1 ALA 28 HA 0.05 0.03 0.45 -0.75 4.34 4.11 1ycfB1 ALA 28 HB3 0.14 0.00 0.15 -0.04 1.41 1.66 1ycfB1 PHE 29 H 0.30 0.26 -0.02 -0.55 8.34 8.33 1ycfB1 PHE 29 HA 0.06 0.07 0.58 -0.75 4.62 4.58 1ycfB1 PHE 29 HB2 0.13 0.04 -0.02 -0.04 3.15 3.27 1ycfB1 PHE 29 HB3 0.10 -0.14 -0.03 -0.04 3.06 2.95 1ycfB1 PHE 29 HD2 0.03 -0.03 -0.46 -0.04 7.28 6.78 1ycfB1 PHE 29 HE2 0.06 0.11 -0.07 -0.04 7.38 7.44 1ycfB1 PHE 29 HZ 0.10 -0.06 -0.24 -0.04 7.32 7.07 1ycfB1 SER 30 H -0.24 0.10 0.19 -0.55 8.46 7.97 1ycfB1 SER 30 HA -0.08 0.18 0.59 -0.75 4.49 4.43 1ycfB1 SER 30 HB2 -0.32 0.08 0.07 -0.04 3.95 3.74 1ycfB1 SER 30 HB3 0.09 0.03 0.12 -0.04 3.93 4.13 1ycfB1 THR 31 H -0.25 0.49 -0.28 -0.55 8.28 7.70 1ycfB1 THR 31 HA -0.05 0.18 0.83 -0.75 4.39 4.60 1ycfB1 THR 31 HB -0.16 0.27 -0.10 -0.04 4.32 4.29 1ycfB1 THR 31 HG23 -0.26 -0.00 -0.34 -0.04 1.22 0.58 1ycfB1 HIS 32 H -0.47 0.21 -0.12 -0.55 8.41 7.48 1ycfB1 HIS 32 HA -0.09 0.05 0.37 -0.75 4.63 4.21 1ycfB1 HIS 32 HB2 -0.02 0.01 0.02 -0.04 3.26 3.24 1ycfB1 HIS 32 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 1ycfB1 HIS 32 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 1ycfB1 HIS 32 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.62 1ycfB1 ARG 33 H 0.00 0.08 -0.47 -0.55 8.46 7.52 1ycfB1 ARG 33 HA 0.05 0.25 0.97 -0.75 4.34 4.85 1ycfB1 ARG 33 HB2 -0.01 0.03 0.14 -0.04 1.90 2.02 1ycfB1 ARG 33 HB3 0.01 -0.01 0.19 -0.04 1.80 1.96 1ycfB1 ARG 33 HG2 0.07 0.10 -0.36 -0.04 1.67 1.44 1ycfB1 ARG 33 HG3 0.07 -0.05 -0.11 -0.04 1.67 1.54 1ycfB1 ARG 33 HD2 0.06 0.04 0.01 -0.04 3.22 3.28 1ycfB1 ARG 33 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1ycfB1 GLY 34 H -0.05 0.53 -0.16 -0.55 8.43 8.20 1ycfB1 GLY 34 HA2 -0.13 0.25 0.31 -0.51 4.01 3.94 1ycfB1 GLY 34 HA3 -0.13 0.04 0.37 -0.51 4.01 3.78 1ycfB1 THR 35 H -0.37 0.46 0.15 -0.55 8.28 7.97 1ycfB1 THR 35 HA -0.35 0.05 0.04 -0.75 4.39 3.38 1ycfB1 THR 35 HB -0.49 0.15 -0.20 -0.04 4.32 3.75 1ycfB1 THR 35 HG23 -0.77 -0.03 -0.28 -0.04 1.22 0.11 1ycfB1 THR 36 H -0.39 0.22 0.28 -0.55 8.28 7.84 1ycfB1 THR 36 HA -0.65 0.02 1.02 -0.75 4.39 4.02 1ycfB1 THR 36 HB -0.14 0.23 0.02 -0.04 4.32 4.39 1ycfB1 THR 36 HG23 -0.42 0.04 -0.10 -0.04 1.22 0.70 1ycfB1 TYR 37 H -0.31 0.59 0.29 -0.55 8.29 8.31 1ycfB1 TYR 37 HA -0.14 0.25 0.94 -0.75 4.56 4.85 1ycfB1 TYR 37 HB2 -0.13 -0.08 0.33 -0.04 3.06 3.13 1ycfB1 TYR 37 HB3 -0.07 0.15 0.22 -0.04 2.98 3.24 1ycfB1 TYR 37 HD2 -0.38 0.07 -0.01 -0.04 7.15 6.80 1ycfB1 TYR 37 HE2 -0.51 -0.02 -0.08 -0.04 6.85 6.20 1ycfB1 ASN 38 H -0.04 0.77 0.18 -0.55 8.53 8.89 1ycfB1 ASN 38 HA 0.02 -0.05 0.69 -0.75 4.76 4.67 1ycfB1 ASN 38 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 1ycfB1 ASN 38 HB3 -0.14 -0.02 -0.08 -0.04 2.79 2.51 1ycfB1 ASN 38 HD21 -0.10 0.11 -0.54 -0.04 7.03 6.46 1ycfB1 ASN 38 HD22 0.00 0.01 -0.76 -0.04 7.74 6.96 1ycfB1 ALA 39 H -0.61 0.07 0.20 -0.55 8.40 7.52 1ycfB1 ALA 39 HA -0.19 0.25 0.72 -0.75 4.34 4.36 1ycfB1 ALA 39 HB3 -0.17 0.13 -0.21 -0.04 1.41 1.12 1ycfB1 TYR 40 H 0.04 0.51 0.25 -0.55 8.29 8.55 1ycfB1 TYR 40 HA 0.02 0.29 1.27 -0.75 4.56 5.39 1ycfB1 TYR 40 HB2 0.04 -0.07 0.10 -0.04 3.06 3.08 1ycfB1 TYR 40 HB3 0.05 0.02 -0.05 -0.04 2.98 2.97 1ycfB1 TYR 40 HD2 0.09 0.03 -0.13 -0.04 7.15 7.10 1ycfB1 TYR 40 HE2 0.12 0.03 -0.23 -0.04 6.85 6.73 1ycfB1 LEU 41 H 0.16 0.63 0.34 -0.55 8.37 8.95 1ycfB1 LEU 41 HA 0.11 0.26 1.13 -0.75 4.35 5.09 1ycfB1 LEU 41 HB2 0.05 0.02 -0.03 -0.04 1.64 1.64 1ycfB1 LEU 41 HB3 0.16 -0.02 0.11 -0.04 1.64 1.85 1ycfB1 LEU 41 HG 0.16 -0.04 -0.32 -0.04 1.64 1.40 1ycfB1 LEU 41 HD13 0.07 0.06 -0.06 -0.04 0.93 0.97 1ycfB1 LEU 41 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1ycfB1 ILE 42 H 0.10 0.70 0.37 -0.55 8.25 8.86 1ycfB1 ILE 42 HA 0.05 0.21 0.99 -0.75 4.18 4.67 1ycfB1 ILE 42 HB 0.06 -0.10 0.16 -0.04 1.89 1.96 1ycfB1 ILE 42 HG12 0.01 0.03 -0.17 -0.04 1.49 1.32 1ycfB1 ILE 42 HG13 0.06 0.00 -0.28 -0.04 1.21 0.95 1ycfB1 ILE 42 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 1ycfB1 ILE 42 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1ycfB1 VAL 43 H 0.08 0.64 0.18 -0.55 8.24 8.59 1ycfB1 VAL 43 HA 0.09 0.06 0.93 -0.75 4.13 4.46 1ycfB1 VAL 43 HB 0.17 0.01 0.26 -0.04 2.12 2.52 1ycfB1 VAL 43 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 1ycfB1 VAL 43 HG23 0.18 0.01 -0.09 -0.04 0.95 1.01 1ycfB1 ASP 44 H 0.07 0.24 -0.06 -0.55 8.40 8.10 1ycfB1 ASP 44 HA 0.04 0.15 0.71 -0.75 4.63 4.78 1ycfB1 ASP 44 HB2 0.04 -0.01 -0.21 -0.04 2.71 2.49 1ycfB1 ASP 44 HB3 0.06 0.20 0.05 -0.04 2.70 2.97 1ycfB1 ASP 45 H 0.04 0.05 0.23 -0.55 8.40 8.16 1ycfB1 ASP 45 HA 0.04 0.02 0.40 -0.75 4.63 4.33 1ycfB1 ASP 45 HB2 0.05 0.17 0.20 -0.04 2.71 3.09 1ycfB1 ASP 45 HB3 0.04 0.00 0.07 -0.04 2.70 2.77 1ycfB1 LYS 46 H 0.08 0.40 -0.21 -0.55 8.42 8.13 1ycfB1 LYS 46 HA 0.06 0.13 0.85 -0.75 4.32 4.61 1ycfB1 LYS 46 HB2 0.19 -0.08 0.20 -0.04 1.87 2.13 1ycfB1 LYS 46 HB3 0.23 0.01 0.00 -0.04 1.79 1.99 1ycfB1 LYS 46 HG2 0.05 0.09 -0.02 -0.04 1.46 1.53 1ycfB1 LYS 46 HG3 0.09 -0.07 -0.21 -0.04 1.46 1.23 1ycfB1 LYS 46 HD2 0.23 0.03 -0.02 -0.04 1.69 1.88 1ycfB1 LYS 46 HD3 0.09 0.02 -0.02 -0.04 1.68 1.73 1ycfB1 LYS 46 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1ycfB1 LYS 46 HE3 0.06 -0.05 -0.06 -0.04 2.99 2.91 1ycfB1 THR 47 H 0.07 0.14 0.17 -0.55 8.28 8.11 1ycfB1 THR 47 HA 0.10 0.23 1.01 -0.75 4.39 4.98 1ycfB1 THR 47 HB 0.08 0.15 0.13 -0.04 4.32 4.65 1ycfB1 THR 47 HG23 0.06 -0.03 0.11 -0.04 1.22 1.33 1ycfB1 ALA 48 H 0.12 0.50 0.41 -0.55 8.40 8.87 1ycfB1 ALA 48 HA 0.19 0.24 1.03 -0.75 4.34 5.04 1ycfB1 ALA 48 HB3 0.16 -0.01 -0.09 -0.04 1.41 1.43 1ycfB1 LEU 49 H 0.14 0.41 0.15 -0.55 8.37 8.52 1ycfB1 LEU 49 HA 0.09 0.24 1.01 -0.75 4.35 4.93 1ycfB1 LEU 49 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.58 1ycfB1 LEU 49 HB3 0.08 -0.03 0.15 -0.04 1.64 1.80 1ycfB1 LEU 49 HG 0.02 -0.03 -0.12 -0.04 1.64 1.46 1ycfB1 LEU 49 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1ycfB1 LEU 49 HD23 0.02 0.01 -0.31 -0.04 0.89 0.57 1ycfB1 VAL 50 H 0.12 0.88 0.31 -0.55 8.24 9.00 1ycfB1 VAL 50 HA 0.12 -0.03 0.79 -0.75 4.13 4.25 1ycfB1 VAL 50 HB 0.21 -0.03 0.24 -0.04 2.12 2.50 1ycfB1 VAL 50 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.92 1ycfB1 VAL 50 HG23 0.10 0.00 -0.08 -0.04 0.95 0.93 1ycfB1 ASP 51 H 0.09 0.74 0.28 -0.55 8.40 8.96 1ycfB1 ASP 51 HA 0.06 -0.03 0.46 -0.75 4.63 4.36 1ycfB1 ASP 51 HB2 0.05 0.24 -0.01 -0.04 2.71 2.96 1ycfB1 ASP 51 HB3 0.05 0.06 0.12 -0.04 2.70 2.90 1ycfB1 THR 52 H 0.07 0.26 0.13 -0.55 8.28 8.19 1ycfB1 THR 52 HA 0.01 0.28 0.88 -0.75 4.39 4.80 1ycfB1 THR 52 HB 0.02 -0.05 0.02 -0.04 4.32 4.26 1ycfB1 THR 52 HG23 0.08 0.02 -0.24 -0.04 1.22 1.04 1ycfB1 VAL 53 H 0.02 0.05 -0.01 -0.55 8.24 7.75 1ycfB1 VAL 53 HA 0.04 0.26 0.73 -0.75 4.13 4.40 1ycfB1 VAL 53 HB 0.01 -0.05 -0.23 -0.04 2.12 1.81 1ycfB1 VAL 53 HG13 0.10 -0.01 -0.36 -0.04 0.97 0.66 1ycfB1 VAL 53 HG23 -0.02 0.07 -0.19 -0.04 0.95 0.78 1ycfB1 TYR 54 H -0.22 0.19 0.10 -0.55 8.29 7.81 1ycfB1 TYR 54 HA -0.22 0.07 0.48 -0.75 4.56 4.14 1ycfB1 TYR 54 HB2 -1.61 0.10 0.19 -0.04 3.06 1.70 1ycfB1 TYR 54 HB3 -0.82 -0.02 0.09 -0.04 2.98 2.19 1ycfB1 TYR 54 HD2 0.07 0.01 -0.09 -0.04 7.15 7.10 1ycfB1 TYR 54 HE2 0.13 0.02 -0.05 -0.04 6.85 6.91 1ycfB1 GLU 55 H -0.22 0.14 0.17 -0.55 8.60 8.14 1ycfB1 GLU 55 HA -0.09 0.05 0.10 -0.75 4.29 3.59 1ycfB1 GLU 55 HB2 -0.11 0.03 0.16 -0.04 2.09 2.13 1ycfB1 GLU 55 HB3 -0.33 0.01 0.13 -0.04 1.99 1.76 1ycfB1 GLU 55 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.24 1ycfB1 GLU 55 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 1ycfB1 PRO 56 HA -0.19 0.07 0.35 -0.51 4.44 4.15 1ycfB1 PRO 56 HB2 -0.12 0.02 -0.06 -0.04 2.28 2.08 1ycfB1 PRO 56 HB3 -0.19 0.04 0.11 -0.04 2.02 1.94 1ycfB1 PRO 56 HG2 -0.28 0.03 0.00 -0.04 2.03 1.75 1ycfB1 PRO 56 HG3 -0.23 0.06 0.04 -0.04 2.03 1.86 1ycfB1 PRO 56 HD2 -1.56 0.05 -0.27 -0.04 3.68 1.86 1ycfB1 PRO 56 HD3 -0.76 0.07 0.07 -0.04 3.65 2.98 1ycfB1 PHE 57 H 0.10 0.63 -0.76 -0.55 8.34 7.76 1ycfB1 PHE 57 HA 0.02 0.16 0.92 -0.75 4.62 4.97 1ycfB1 PHE 57 HB2 0.07 0.08 -0.04 -0.04 3.15 3.22 1ycfB1 PHE 57 HB3 0.08 -0.03 0.08 -0.04 3.06 3.16 1ycfB1 PHE 57 HD2 0.16 0.00 -0.15 -0.04 7.28 7.25 1ycfB1 PHE 57 HE2 0.31 0.04 -0.06 -0.04 7.38 7.63 1ycfB1 PHE 57 HZ 0.21 -0.08 -0.04 -0.04 7.32 7.37 1ycfB1 LYS 58 H -0.00 0.74 0.12 -0.55 8.42 8.73 1ycfB1 LYS 58 HA 0.01 0.03 0.30 -0.75 4.32 3.91 1ycfB1 LYS 58 HB2 -0.02 0.00 0.03 -0.04 1.87 1.84 1ycfB1 LYS 58 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 1ycfB1 LYS 58 HG2 -0.05 0.07 0.10 -0.04 1.46 1.54 1ycfB1 LYS 58 HG3 -0.03 -0.01 -0.11 -0.04 1.46 1.27 1ycfB1 LYS 58 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 1ycfB1 LYS 58 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.62 1ycfB1 LYS 58 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 1ycfB1 LYS 58 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1ycfB1 GLU 59 H -0.02 0.11 -0.32 -0.55 8.60 7.83 1ycfB1 GLU 59 HA -0.02 0.07 0.35 -0.75 4.29 3.95 1ycfB1 GLU 59 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.04 1ycfB1 GLU 59 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.95 1ycfB1 GLU 59 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1ycfB1 GLU 59 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.31 1ycfB1 GLU 60 H 0.05 0.09 -0.18 -0.55 8.60 8.01 1ycfB1 GLU 60 HA 0.02 0.03 0.31 -0.75 4.29 3.89 1ycfB1 GLU 60 HB2 0.17 0.02 0.11 -0.04 2.09 2.34 1ycfB1 GLU 60 HB3 0.06 0.14 -0.07 -0.04 1.99 2.08 1ycfB1 GLU 60 HG2 0.09 -0.10 0.05 -0.04 2.34 2.34 1ycfB1 GLU 60 HG3 0.21 -0.06 0.06 -0.04 2.34 2.51 1ycfB1 LEU 61 H 0.01 0.22 -0.48 -0.55 8.37 7.57 1ycfB1 LEU 61 HA -0.12 0.31 0.41 -0.75 4.35 4.19 1ycfB1 LEU 61 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1ycfB1 LEU 61 HB3 -0.02 0.07 0.17 -0.04 1.64 1.82 1ycfB1 LEU 61 HG -0.05 -0.01 -0.28 -0.04 1.64 1.27 1ycfB1 LEU 61 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1ycfB1 LEU 61 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 1ycfB1 ILE 62 H -0.03 0.49 0.08 -0.55 8.25 8.24 1ycfB1 ILE 62 HA -0.03 -0.00 0.36 -0.75 4.18 3.75 1ycfB1 ILE 62 HB -0.02 0.07 0.16 -0.04 1.89 2.07 1ycfB1 ILE 62 HG12 -0.03 0.01 0.01 -0.04 1.49 1.45 1ycfB1 ILE 62 HG13 -0.03 0.01 0.08 -0.04 1.21 1.23 1ycfB1 ILE 62 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1ycfB1 ILE 62 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1ycfB1 ALA 63 H -0.02 0.63 -0.22 -0.55 8.40 8.24 1ycfB1 ALA 63 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 1ycfB1 ALA 63 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1ycfB1 LYS 64 H -0.06 0.60 -0.10 -0.55 8.42 8.30 1ycfB1 LYS 64 HA -0.06 0.05 0.47 -0.75 4.32 4.02 1ycfB1 LYS 64 HB2 -0.16 0.21 0.27 -0.04 1.87 2.15 1ycfB1 LYS 64 HB3 -0.17 -0.17 0.07 -0.04 1.79 1.48 1ycfB1 LYS 64 HG2 -0.07 0.29 0.05 -0.04 1.46 1.68 1ycfB1 LYS 64 HG3 -0.10 0.04 0.09 -0.04 1.46 1.46 1ycfB1 LYS 64 HD2 -0.50 0.15 -0.23 -0.04 1.69 1.07 1ycfB1 LYS 64 HD3 -0.44 -0.16 0.03 -0.04 1.68 1.06 1ycfB1 LYS 64 HE2 -0.69 -0.18 -0.17 -0.04 2.99 1.90 1ycfB1 LYS 64 HE3 0.05 0.13 -0.51 -0.04 2.99 2.63 1ycfB1 LEU 65 H -0.07 0.59 -0.17 -0.55 8.37 8.18 1ycfB1 LEU 65 HA -0.06 -0.03 0.42 -0.75 4.35 3.93 1ycfB1 LEU 65 HB2 -0.04 0.15 0.21 -0.04 1.64 1.92 1ycfB1 LEU 65 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.47 1ycfB1 LEU 65 HG -0.07 0.11 -0.11 -0.04 1.64 1.53 1ycfB1 LEU 65 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1ycfB1 LEU 65 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1ycfB1 LYS 66 H -0.04 0.73 0.03 -0.55 8.42 8.59 1ycfB1 LYS 66 HA -0.03 0.28 0.34 -0.75 4.32 4.16 1ycfB1 LYS 66 HB2 -0.03 0.07 0.06 -0.04 1.87 1.94 1ycfB1 LYS 66 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 1ycfB1 LYS 66 HG2 -0.02 0.14 0.13 -0.04 1.46 1.67 1ycfB1 LYS 66 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 1ycfB1 LYS 66 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.54 1ycfB1 LYS 66 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1ycfB1 LYS 66 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 1ycfB1 LYS 66 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1ycfB1 GLN 67 H -0.06 0.25 -0.94 -0.55 8.47 7.17 1ycfB1 GLN 67 HA -0.04 -0.04 0.39 -0.75 4.36 3.91 1ycfB1 GLN 67 HB2 -0.05 0.16 0.20 -0.04 2.15 2.42 1ycfB1 GLN 67 HB3 -0.08 0.12 0.07 -0.04 2.02 2.09 1ycfB1 GLN 67 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.37 1ycfB1 GLN 67 HG3 -0.04 -0.08 0.08 -0.04 2.39 2.32 1ycfB1 GLN 67 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1ycfB1 GLN 67 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 1ycfB1 ILE 68 H -0.09 0.50 -0.36 -0.55 8.25 7.75 1ycfB1 ILE 68 HA -0.21 0.07 0.74 -0.75 4.18 4.03 1ycfB1 ILE 68 HB -0.09 0.15 0.13 -0.04 1.89 2.04 1ycfB1 ILE 68 HG12 -0.23 0.22 -0.04 -0.04 1.49 1.39 1ycfB1 ILE 68 HG13 -0.25 -0.09 -0.06 -0.04 1.21 0.77 1ycfB1 ILE 68 HG23 -0.10 -0.05 -0.13 -0.04 0.93 0.61 1ycfB1 ILE 68 HD13 -1.10 -0.02 -0.11 -0.04 0.88 -0.39 1ycfB1 LYS 69 H -0.05 0.43 -0.06 -0.55 8.42 8.20 1ycfB1 LYS 69 HA -0.02 0.02 0.59 -0.75 4.32 4.16 1ycfB1 LYS 69 HB2 -0.00 -0.06 -0.04 -0.04 1.87 1.73 1ycfB1 LYS 69 HB3 0.00 0.03 -0.08 -0.04 1.79 1.70 1ycfB1 LYS 69 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1ycfB1 LYS 69 HG3 -0.00 0.31 -0.50 -0.04 1.46 1.22 1ycfB1 LYS 69 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 1ycfB1 LYS 69 HD3 0.03 -0.04 -0.12 -0.04 1.68 1.52 1ycfB1 LYS 69 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1ycfB1 LYS 69 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1ycfB1 ASP 70 H -0.01 0.06 0.02 -0.55 8.40 7.92 1ycfB1 ASP 70 HA -0.01 0.09 0.33 -0.75 4.63 4.28 1ycfB1 ASP 70 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1ycfB1 ASP 70 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.81 1ycfB1 PRO 71 HA -0.01 0.07 0.70 -0.51 4.44 4.70 1ycfB1 PRO 71 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 1ycfB1 PRO 71 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1ycfB1 PRO 71 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 1ycfB1 PRO 71 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 1ycfB1 PRO 71 HD2 -0.00 0.07 0.09 -0.04 3.68 3.80 1ycfB1 PRO 71 HD3 -0.00 0.01 0.13 -0.04 3.65 3.75 1ycfB1 VAL 72 H -0.01 0.09 0.15 -0.55 8.24 7.92 1ycfB1 VAL 72 HA -0.00 0.05 0.32 -0.75 4.13 3.74 1ycfB1 VAL 72 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1ycfB1 VAL 72 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.63 1ycfB1 VAL 72 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1ycfB1 LYS 73 H 0.01 0.06 0.12 -0.55 8.42 8.06 1ycfB1 LYS 73 HA 0.00 0.11 0.44 -0.75 4.32 4.12 1ycfB1 LYS 73 HB2 0.02 -0.12 0.21 -0.04 1.87 1.94 1ycfB1 LYS 73 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1ycfB1 LYS 73 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 1ycfB1 LYS 73 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1ycfB1 LYS 73 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1ycfB1 LYS 73 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1ycfB1 LYS 73 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 1ycfB1 LYS 73 HE3 0.03 -0.13 0.06 -0.04 2.99 2.90 1ycfB1 LEU 74 H 0.03 -0.01 0.03 -0.55 8.37 7.88 1ycfB1 LEU 74 HA 0.05 -0.03 0.31 -0.75 4.35 3.94 1ycfB1 LEU 74 HB2 0.02 0.08 -0.69 -0.04 1.64 1.01 1ycfB1 LEU 74 HB3 0.03 0.05 0.10 -0.04 1.64 1.78 1ycfB1 LEU 74 HG 0.06 0.07 -0.07 -0.04 1.64 1.66 1ycfB1 LEU 74 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 1ycfB1 LEU 74 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1ycfB1 ASP 75 H 0.04 0.46 0.31 -0.55 8.40 8.67 1ycfB1 ASP 75 HA -0.09 0.18 0.67 -0.75 4.63 4.64 1ycfB1 ASP 75 HB2 -0.09 0.01 0.08 -0.04 2.71 2.67 1ycfB1 ASP 75 HB3 -0.27 -0.00 0.08 -0.04 2.70 2.46 1ycfB1 TYR 76 H 0.14 0.35 0.30 -0.55 8.29 8.54 1ycfB1 TYR 76 HA 0.13 0.32 1.00 -0.75 4.56 5.26 1ycfB1 TYR 76 HB2 0.09 -0.09 -0.01 -0.04 3.06 3.00 1ycfB1 TYR 76 HB3 0.09 -0.03 -0.02 -0.04 2.98 2.97 1ycfB1 TYR 76 HD2 0.04 0.04 -0.18 -0.04 7.15 7.01 1ycfB1 TYR 76 HE2 0.12 0.02 -0.07 -0.04 6.85 6.88 1ycfB1 LEU 77 H 0.25 0.74 0.18 -0.55 8.37 8.99 1ycfB1 LEU 77 HA 0.15 0.16 0.91 -0.75 4.35 4.81 1ycfB1 LEU 77 HB2 0.13 0.06 -0.28 -0.04 1.64 1.51 1ycfB1 LEU 77 HB3 0.18 -0.04 -0.10 -0.04 1.64 1.64 1ycfB1 LEU 77 HG 0.13 0.06 -0.26 -0.04 1.64 1.53 1ycfB1 LEU 77 HD13 0.09 0.01 -0.11 -0.04 0.93 0.87 1ycfB1 LEU 77 HD23 0.29 -0.02 -0.16 -0.04 0.89 0.96 1ycfB1 VAL 78 H 0.15 0.32 0.08 -0.55 8.24 8.24 1ycfB1 VAL 78 HA 0.13 0.18 0.67 -0.75 4.13 4.35 1ycfB1 VAL 78 HB 0.15 -0.09 0.10 -0.04 2.12 2.25 1ycfB1 VAL 78 HG13 0.27 -0.01 -0.14 -0.04 0.97 1.04 1ycfB1 VAL 78 HG23 0.20 0.00 -0.11 -0.04 0.95 1.00 1ycfB1 VAL 79 H 0.07 0.49 0.18 -0.55 8.24 8.43 1ycfB1 VAL 79 HA 0.04 0.07 0.88 -0.75 4.13 4.37 1ycfB1 VAL 79 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 1ycfB1 VAL 79 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.67 1ycfB1 VAL 79 HG23 -0.11 0.05 -0.28 -0.04 0.95 0.57 1ycfB1 ASN 80 H 0.10 0.18 -0.00 -0.55 8.53 8.26 1ycfB1 ASN 80 HA 0.14 0.08 0.41 -0.75 4.76 4.64 1ycfB1 ASN 80 HB2 0.11 -0.09 -0.04 -0.04 2.88 2.82 1ycfB1 ASN 80 HB3 0.18 0.38 0.07 -0.04 2.79 3.38 1ycfB1 ASN 80 HD21 0.21 -0.01 -0.34 -0.04 7.03 6.85 1ycfB1 ASN 80 HD22 0.25 0.07 -0.58 -0.04 7.74 7.44 1ycfB1 HIS 81 H 0.14 0.19 -0.16 -0.55 8.41 8.03 1ycfB1 HIS 81 HA 0.10 0.12 0.55 -0.75 4.63 4.65 1ycfB1 HIS 81 HB2 0.02 0.07 -0.31 -0.04 3.26 3.00 1ycfB1 HIS 81 HB3 0.00 -0.01 -0.16 -0.04 3.20 2.99 1ycfB1 HIS 81 HD2 0.27 -0.02 -0.11 -0.04 6.97 7.07 1ycfB1 HIS 81 HE1 -0.31 0.02 -0.02 -0.04 7.75 7.39 1ycfB1 THR 82 H -0.35 -0.00 0.06 -0.55 8.28 7.44 1ycfB1 THR 82 HA -0.04 0.27 0.87 -0.75 4.39 4.74 1ycfB1 THR 82 HB -0.07 0.09 -0.15 -0.04 4.32 4.15 1ycfB1 THR 82 HG23 -0.04 0.04 -0.18 -0.04 1.22 0.99 1ycfB1 GLU 83 H -0.65 0.01 0.08 -0.55 8.60 7.50 1ycfB1 GLU 83 HA -0.67 0.13 0.39 -0.75 4.29 3.38 1ycfB1 GLU 83 HB2 -0.24 -0.06 -0.10 -0.04 2.09 1.66 1ycfB1 GLU 83 HB3 -0.14 -0.13 0.01 -0.04 1.99 1.69 1ycfB1 GLU 83 HG2 -2.70 0.03 0.07 -0.04 2.34 -0.30 1ycfB1 GLU 83 HG3 -0.11 0.04 -0.01 -0.04 2.34 2.23 1ycfB1 SER 84 H -0.01 -0.22 0.05 -0.55 8.46 7.74 1ycfB1 SER 84 HA 0.11 0.15 0.41 -0.75 4.49 4.41 1ycfB1 SER 84 HB2 0.06 0.41 0.60 -0.04 3.95 4.98 1ycfB1 SER 84 HB3 0.07 -0.13 -0.11 -0.04 3.93 3.72 1ycfB1 ASP 85 H 0.02 0.22 0.03 -0.55 8.40 8.13 1ycfB1 ASP 85 HA -0.01 0.07 0.46 -0.75 4.63 4.40 1ycfB1 ASP 85 HB2 0.07 0.09 0.06 -0.04 2.71 2.90 1ycfB1 ASP 85 HB3 0.21 0.02 0.08 -0.04 2.70 2.97 1ycfB1 HIS 86 H 0.03 -0.35 -0.59 -0.55 8.41 6.95 1ycfB1 HIS 86 HA 0.05 0.37 0.66 -0.75 4.63 4.95 1ycfB1 HIS 86 HB2 0.09 -0.12 -0.30 -0.04 3.26 2.89 1ycfB1 HIS 86 HB3 0.07 0.08 -0.11 -0.04 3.20 3.19 1ycfB1 HIS 86 HD2 0.40 -0.10 -0.17 -0.04 6.97 7.06 1ycfB1 HIS 86 HE1 -0.83 0.24 -0.11 -0.04 7.75 7.01 1ycfB1 ALA 87 H 0.10 -0.08 -0.07 -0.55 8.40 7.79 1ycfB1 ALA 87 HA 0.04 0.22 0.95 -0.75 4.34 4.79 1ycfB1 ALA 87 HB3 0.00 0.10 0.11 -0.04 1.41 1.58 1ycfB1 GLY 88 H 0.09 0.34 -0.01 -0.55 8.43 8.30 1ycfB1 GLY 88 HA2 0.20 0.10 0.46 -0.51 4.01 4.27 1ycfB1 GLY 88 HA3 0.05 -0.15 0.50 -0.51 4.01 3.89 1ycfB1 ALA 89 H 0.02 0.25 -0.34 -0.55 8.40 7.78 1ycfB1 ALA 89 HA -0.03 0.10 0.63 -0.75 4.34 4.28 1ycfB1 ALA 89 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.32 1ycfB1 PHE 90 H -0.01 0.63 -0.46 -0.55 8.34 7.94 1ycfB1 PHE 90 HA -0.17 0.00 0.28 -0.75 4.62 3.98 1ycfB1 PHE 90 HB2 -0.35 -0.00 0.18 -0.04 3.15 2.94 1ycfB1 PHE 90 HB3 -0.87 0.07 0.10 -0.04 3.06 2.32 1ycfB1 PHE 90 HD2 -0.44 0.00 -0.06 -0.04 7.28 6.74 1ycfB1 PHE 90 HE2 -0.35 0.03 -0.13 -0.04 7.38 6.90 1ycfB1 PHE 90 HZ -1.39 0.02 -0.15 -0.04 7.32 5.77 1ycfB1 PRO 91 HA -0.36 0.09 0.41 -0.51 4.44 4.07 1ycfB1 PRO 91 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.19 1ycfB1 PRO 91 HB3 -0.08 0.09 0.07 -0.04 2.02 2.05 1ycfB1 PRO 91 HG2 -0.06 -0.17 0.09 -0.04 2.03 1.84 1ycfB1 PRO 91 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1ycfB1 PRO 91 HD2 -0.18 0.12 -0.18 -0.04 3.68 3.40 1ycfB1 PRO 91 HD3 -0.54 0.14 0.07 -0.04 3.65 3.28 1ycfB1 ALA 92 H -0.09 0.13 -0.15 -0.55 8.40 7.74 1ycfB1 ALA 92 HA -0.06 0.01 0.30 -0.75 4.34 3.83 1ycfB1 ALA 92 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1ycfB1 ILE 93 H -0.10 0.57 -0.37 -0.55 8.25 7.80 1ycfB1 ILE 93 HA -0.05 0.02 0.42 -0.75 4.18 3.82 1ycfB1 ILE 93 HB -0.05 0.11 0.04 -0.04 1.89 1.95 1ycfB1 ILE 93 HG12 -0.03 0.04 -0.04 -0.04 1.49 1.41 1ycfB1 ILE 93 HG13 0.01 -0.06 -0.13 -0.04 1.21 0.98 1ycfB1 ILE 93 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 1ycfB1 ILE 93 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.73 1ycfB1 MET 94 H -0.27 0.52 -0.00 -0.55 8.47 8.17 1ycfB1 MET 94 HA -0.11 0.15 0.30 -0.75 4.52 4.09 1ycfB1 MET 94 HB2 -0.33 0.01 0.14 -0.04 2.15 1.92 1ycfB1 MET 94 HB3 -0.15 0.04 -0.03 -0.04 2.03 1.84 1ycfB1 MET 94 HG2 -1.06 0.09 -0.02 -0.04 2.63 1.60 1ycfB1 MET 94 HG3 -0.72 -0.04 -0.10 -0.04 2.56 1.66 1ycfB1 MET 94 HE3 0.08 0.06 0.07 -0.04 2.10 2.27 1ycfB1 GLU 95 H -0.11 0.52 -0.13 -0.55 8.60 8.34 1ycfB1 GLU 95 HA -0.04 0.00 0.36 -0.75 4.29 3.86 1ycfB1 GLU 95 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.99 1ycfB1 GLU 95 HB3 -0.05 0.11 0.03 -0.04 1.99 2.04 1ycfB1 GLU 95 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.17 1ycfB1 GLU 95 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1ycfB1 LEU 96 H -0.05 0.20 -0.61 -0.55 8.37 7.36 1ycfB1 LEU 96 HA -0.02 -0.04 0.48 -0.75 4.35 4.01 1ycfB1 LEU 96 HB2 -0.04 0.11 0.17 -0.04 1.64 1.84 1ycfB1 LEU 96 HB3 -0.03 0.17 0.13 -0.04 1.64 1.88 1ycfB1 LEU 96 HG -0.02 -0.10 0.01 -0.04 1.64 1.49 1ycfB1 LEU 96 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 1ycfB1 LEU 96 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.88 1ycfB1 CYS 97 H -0.03 0.45 -0.18 -0.55 8.50 8.20 1ycfB1 CYS 97 HA -0.01 0.11 0.79 -0.75 4.58 4.72 1ycfB1 CYS 97 HB2 0.00 -0.06 0.12 -0.04 2.97 2.99 1ycfB1 CYS 97 HB3 0.00 0.06 0.16 -0.04 2.97 3.15 1ycfB1 PRO 98 HA 0.00 0.12 0.47 -0.51 4.44 4.52 1ycfB1 PRO 98 HB2 0.00 -0.10 0.09 -0.04 2.28 2.23 1ycfB1 PRO 98 HB3 0.01 -0.05 0.06 -0.04 2.02 1.99 1ycfB1 PRO 98 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 1ycfB1 PRO 98 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1ycfB1 PRO 98 HD2 -0.01 -0.00 0.09 -0.04 3.68 3.72 1ycfB1 PRO 98 HD3 -0.01 0.27 -0.63 -0.04 3.65 3.23 1ycfB1 ASP 99 H 0.01 0.12 -0.10 -0.55 8.40 7.87 1ycfB1 ASP 99 HA 0.02 0.05 0.51 -0.75 4.63 4.45 1ycfB1 ASP 99 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1ycfB1 ASP 99 HB3 -0.02 -0.04 0.11 -0.04 2.70 2.71 1ycfB1 ALA 100 H 0.03 0.36 -0.53 -0.55 8.40 7.71 1ycfB1 ALA 100 HA 0.03 0.08 0.25 -0.75 4.34 3.95 1ycfB1 ALA 100 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.33 1ycfB1 HIS 101 H 0.11 0.46 0.12 -0.55 8.41 8.56 1ycfB1 HIS 101 HA 0.14 0.22 0.84 -0.75 4.63 5.08 1ycfB1 HIS 101 HB2 -0.06 0.09 0.13 -0.04 3.26 3.38 1ycfB1 HIS 101 HB3 0.06 -0.10 0.20 -0.04 3.20 3.31 1ycfB1 HIS 101 HD2 0.17 0.12 -0.46 -0.04 6.97 6.76 1ycfB1 HIS 101 HE1 0.10 -0.08 -0.07 -0.04 7.75 7.66 1ycfB1 VAL 102 H 0.48 0.74 0.28 -0.55 8.24 9.19 1ycfB1 VAL 102 HA 0.19 0.23 0.76 -0.75 4.13 4.56 1ycfB1 VAL 102 HB 0.52 -0.00 0.12 -0.04 2.12 2.72 1ycfB1 VAL 102 HG13 0.14 -0.03 -0.30 -0.04 0.97 0.74 1ycfB1 VAL 102 HG23 0.20 0.04 -0.11 -0.04 0.95 1.04 1ycfB1 LEU 103 H 0.08 0.39 0.12 -0.55 8.37 8.41 1ycfB1 LEU 103 HA -0.09 0.24 0.82 -0.75 4.35 4.58 1ycfB1 LEU 103 HB2 -0.09 -0.10 0.00 -0.04 1.64 1.42 1ycfB1 LEU 103 HB3 -0.28 0.03 -0.01 -0.04 1.64 1.34 1ycfB1 LEU 103 HG 0.09 -0.03 -0.13 -0.04 1.64 1.52 1ycfB1 LEU 103 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1ycfB1 LEU 103 HD23 -0.12 0.00 -0.48 -0.04 0.89 0.24 1ycfB1 CYS 104 H -0.07 0.33 0.14 -0.55 8.50 8.35 1ycfB1 CYS 104 HA -0.08 0.10 0.47 -0.75 4.58 4.32 1ycfB1 CYS 104 HB2 0.03 0.00 0.13 -0.04 2.97 3.09 1ycfB1 CYS 104 HB3 0.02 0.11 -0.25 -0.04 2.97 2.82 1ycfB1 THR 105 H 0.01 0.24 0.15 -0.55 8.28 8.13 1ycfB1 THR 105 HA -0.02 0.38 0.62 -0.75 4.39 4.62 1ycfB1 THR 105 HB 0.01 -0.06 0.23 -0.04 4.32 4.46 1ycfB1 THR 105 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 1ycfB1 GLN 106 H 0.02 0.22 0.22 -0.55 8.47 8.39 1ycfB1 GLN 106 HA 0.10 0.14 0.52 -0.75 4.36 4.36 1ycfB1 GLN 106 HB2 0.03 0.02 0.23 -0.04 2.15 2.39 1ycfB1 GLN 106 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 1ycfB1 GLN 106 HG2 0.03 0.03 0.06 -0.04 2.40 2.48 1ycfB1 GLN 106 HG3 0.03 0.06 0.05 -0.04 2.39 2.49 1ycfB1 GLN 106 HE21 0.06 0.02 0.01 -0.04 6.97 7.03 1ycfB1 GLN 106 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 1ycfB1 ARG 107 H 0.03 0.19 0.05 -0.55 8.46 8.18 1ycfB1 ARG 107 HA 0.01 0.09 0.36 -0.75 4.34 4.05 1ycfB1 ARG 107 HB2 0.01 0.08 -0.06 -0.04 1.90 1.89 1ycfB1 ARG 107 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.62 1ycfB1 ARG 107 HG2 -0.03 0.04 0.03 -0.04 1.67 1.67 1ycfB1 ARG 107 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1ycfB1 ARG 107 HD2 -0.04 -0.11 -0.05 -0.04 3.22 2.98 1ycfB1 ARG 107 HD3 -0.04 0.06 0.02 -0.04 3.22 3.22 1ycfB1 ALA 108 H 0.06 0.07 -0.69 -0.55 8.40 7.30 1ycfB1 ALA 108 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 1ycfB1 ALA 108 HB3 0.06 0.12 -0.02 -0.04 1.41 1.53 1ycfB1 PHE 109 H 0.17 0.44 -0.15 -0.55 8.34 8.25 1ycfB1 PHE 109 HA -0.01 0.06 0.34 -0.75 4.62 4.25 1ycfB1 PHE 109 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 1ycfB1 PHE 109 HB3 -0.06 0.12 0.19 -0.04 3.06 3.27 1ycfB1 PHE 109 HD2 -0.08 0.00 -0.07 -0.04 7.28 7.09 1ycfB1 PHE 109 HE2 -0.36 0.04 -0.05 -0.04 7.38 6.97 1ycfB1 PHE 109 HZ -0.35 0.02 -0.03 -0.04 7.32 6.93 1ycfB1 ASP 110 H 0.04 0.45 -0.14 -0.55 8.40 8.20 1ycfB1 ASP 110 HA -0.28 0.07 0.41 -0.75 4.63 4.08 1ycfB1 ASP 110 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 1ycfB1 ASP 110 HB3 -0.06 0.01 0.00 -0.04 2.70 2.61 1ycfB1 SER 111 H -0.04 0.54 -0.19 -0.55 8.46 8.22 1ycfB1 SER 111 HA 0.02 0.03 0.41 -0.75 4.49 4.19 1ycfB1 SER 111 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 1ycfB1 SER 111 HB3 0.00 0.09 0.14 -0.04 3.93 4.12 1ycfB1 LEU 112 H -0.05 0.73 -0.13 -0.55 8.37 8.37 1ycfB1 LEU 112 HA 0.11 -0.02 0.33 -0.75 4.35 4.01 1ycfB1 LEU 112 HB2 -0.09 0.22 0.10 -0.04 1.64 1.83 1ycfB1 LEU 112 HB3 -0.04 0.10 -0.00 -0.04 1.64 1.65 1ycfB1 LEU 112 HG -0.55 0.02 -0.06 -0.04 1.64 1.01 1ycfB1 LEU 112 HD13 -0.49 -0.02 -0.02 -0.04 0.93 0.36 1ycfB1 LEU 112 HD23 -0.55 -0.00 -0.13 -0.04 0.89 0.16 1ycfB1 LYS 113 H -0.19 0.38 -0.50 -0.55 8.42 7.55 1ycfB1 LYS 113 HA 0.04 -0.01 0.52 -0.75 4.32 4.12 1ycfB1 LYS 113 HB2 -0.53 0.20 0.18 -0.04 1.87 1.68 1ycfB1 LYS 113 HB3 -0.20 0.02 0.02 -0.04 1.79 1.59 1ycfB1 LYS 113 HG2 -0.08 -0.07 0.10 -0.04 1.46 1.37 1ycfB1 LYS 113 HG3 -0.19 0.02 0.05 -0.04 1.46 1.29 1ycfB1 LYS 113 HD2 -0.57 -0.00 -0.02 -0.04 1.69 1.06 1ycfB1 LYS 113 HD3 -0.16 -0.02 -0.00 -0.04 1.68 1.46 1ycfB1 LYS 113 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1ycfB1 LYS 113 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1ycfB1 ALA 114 H -0.06 0.34 -0.18 -0.55 8.40 7.95 1ycfB1 ALA 114 HA -0.13 0.11 0.67 -0.75 4.34 4.23 1ycfB1 ALA 114 HB3 -0.16 -0.01 0.09 -0.04 1.41 1.28 1ycfB1 HIS 115 H -0.01 0.56 0.01 -0.55 8.41 8.42 1ycfB1 HIS 115 HA -0.30 0.11 0.60 -0.75 4.63 4.30 1ycfB1 HIS 115 HB2 -0.54 0.04 0.00 -0.04 3.26 2.73 1ycfB1 HIS 115 HB3 -0.86 -0.03 0.07 -0.04 3.20 2.34 1ycfB1 HIS 115 HD2 -0.11 -0.00 0.01 -0.04 6.97 6.82 1ycfB1 HIS 115 HE1 -0.13 -0.07 -0.02 -0.04 7.75 7.49 1ycfB1 TYR 116 H -0.02 0.05 -0.55 -0.55 8.29 7.22 1ycfB1 TYR 116 HA 0.03 0.15 0.91 -0.75 4.56 4.90 1ycfB1 TYR 116 HB2 0.19 0.11 0.12 -0.04 3.06 3.44 1ycfB1 TYR 116 HB3 0.14 0.00 0.02 -0.04 2.98 3.10 1ycfB1 TYR 116 HD2 0.09 0.08 0.05 -0.04 7.15 7.33 1ycfB1 TYR 116 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.71 1ycfB1 SER 117 H 0.17 0.13 0.14 -0.55 8.46 8.35 1ycfB1 SER 117 HA 0.10 0.01 0.41 -0.75 4.49 4.26 1ycfB1 SER 117 HB2 -0.07 -0.18 0.19 -0.04 3.95 3.85 1ycfB1 SER 117 HB3 -0.07 0.26 0.12 -0.04 3.93 4.19 1ycfB1 HIS 118 H 0.20 0.10 0.12 -0.55 8.41 8.29 1ycfB1 HIS 118 HA 0.05 -0.04 0.33 -0.75 4.63 4.21 1ycfB1 HIS 118 HB2 0.07 0.37 -0.05 -0.04 3.26 3.61 1ycfB1 HIS 118 HB3 0.04 -0.07 0.14 -0.04 3.20 3.27 1ycfB1 HIS 118 HD2 0.03 -0.06 0.06 -0.04 6.97 6.96 1ycfB1 HIS 118 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1ycfB1 ILE 119 H 0.21 -0.05 -1.36 -0.55 8.25 6.49 1ycfB1 ILE 119 HA 0.12 0.14 0.82 -0.75 4.18 4.51 1ycfB1 ILE 119 HB 0.27 -0.08 -0.05 -0.04 1.89 1.99 1ycfB1 ILE 119 HG12 0.15 0.33 -0.21 -0.04 1.49 1.71 1ycfB1 ILE 119 HG13 0.03 -0.09 -0.09 -0.04 1.21 1.03 1ycfB1 ILE 119 HG23 -0.07 -0.00 -0.25 -0.04 0.93 0.57 1ycfB1 ILE 119 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 1ycfB1 ASP 120 H 0.11 0.18 0.07 -0.55 8.40 8.21 1ycfB1 ASP 120 HA 0.04 0.05 0.57 -0.75 4.63 4.54 1ycfB1 ASP 120 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 1ycfB1 ASP 120 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 1ycfB1 PHE 121 H -0.18 0.17 0.14 -0.55 8.34 7.91 1ycfB1 PHE 121 HA 0.08 0.17 0.46 -0.75 4.62 4.58 1ycfB1 PHE 121 HB2 0.17 0.14 0.02 -0.04 3.15 3.44 1ycfB1 PHE 121 HB3 0.05 0.17 -0.14 -0.04 3.06 3.09 1ycfB1 PHE 121 HD2 0.24 0.11 -0.56 -0.04 7.28 7.03 1ycfB1 PHE 121 HE2 0.32 -0.04 -0.12 -0.04 7.38 7.50 1ycfB1 PHE 121 HZ 0.14 -0.05 -0.11 -0.04 7.32 7.25 1ycfB1 ASN 122 H 0.23 0.36 0.18 -0.55 8.53 8.76 1ycfB1 ASN 122 HA 0.07 -0.00 0.64 -0.75 4.76 4.72 1ycfB1 ASN 122 HB2 0.04 0.19 0.15 -0.04 2.88 3.22 1ycfB1 ASN 122 HB3 -0.16 0.02 0.06 -0.04 2.79 2.67 1ycfB1 ASN 122 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 1ycfB1 ASN 122 HD22 -0.03 0.21 0.05 -0.04 7.74 7.93 1ycfB1 TYR 123 H -0.04 0.10 0.21 -0.55 8.29 8.01 1ycfB1 TYR 123 HA 0.35 0.29 0.94 -0.75 4.56 5.39 1ycfB1 TYR 123 HB2 0.17 -0.11 0.12 -0.04 3.06 3.20 1ycfB1 TYR 123 HB3 0.47 0.09 -0.20 -0.04 2.98 3.30 1ycfB1 TYR 123 HD2 -0.20 0.01 0.02 -0.04 7.15 6.93 1ycfB1 TYR 123 HE2 -0.32 -0.02 0.01 -0.04 6.85 6.47 1ycfB1 THR 124 H 0.31 0.13 0.03 -0.55 8.28 8.21 1ycfB1 THR 124 HA -0.05 -0.02 0.40 -0.75 4.39 3.96 1ycfB1 THR 124 HB 0.14 0.18 0.24 -0.04 4.32 4.83 1ycfB1 THR 124 HG23 -0.32 -0.03 -0.29 -0.04 1.22 0.54 1ycfB1 ILE 125 H 0.10 0.08 0.11 -0.55 8.25 8.00 1ycfB1 ILE 125 HA 0.01 0.21 0.48 -0.75 4.18 4.13 1ycfB1 ILE 125 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 1ycfB1 ILE 125 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 1ycfB1 ILE 125 HG13 0.04 0.02 -0.24 -0.04 1.21 0.99 1ycfB1 ILE 125 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1ycfB1 ILE 125 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 1ycfB1 VAL 126 H -0.11 0.82 0.39 -0.55 8.24 8.79 1ycfB1 VAL 126 HA -0.13 0.13 0.76 -0.75 4.13 4.14 1ycfB1 VAL 126 HB -0.43 -0.07 -0.10 -0.04 2.12 1.48 1ycfB1 VAL 126 HG13 -0.68 -0.03 -0.23 -0.04 0.97 -0.02 1ycfB1 VAL 126 HG23 -0.58 0.06 -0.04 -0.04 0.95 0.35 1ycfB1 LYS 127 H -0.04 0.21 0.17 -0.55 8.42 8.21 1ycfB1 LYS 127 HA -0.02 0.13 0.86 -0.75 4.32 4.54 1ycfB1 LYS 127 HB2 -0.00 0.01 0.00 -0.04 1.87 1.84 1ycfB1 LYS 127 HB3 0.01 0.13 -0.03 -0.04 1.79 1.85 1ycfB1 LYS 127 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 1ycfB1 LYS 127 HG3 -0.01 0.03 -0.20 -0.04 1.46 1.24 1ycfB1 LYS 127 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1ycfB1 LYS 127 HD3 0.00 0.04 0.00 -0.04 1.68 1.69 1ycfB1 LYS 127 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1ycfB1 LYS 127 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1ycfB1 THR 128 H 0.01 0.14 0.17 -0.55 8.28 8.04 1ycfB1 THR 128 HA 0.06 0.01 0.28 -0.75 4.39 3.99 1ycfB1 THR 128 HB -0.01 -0.38 0.32 -0.04 4.32 4.20 1ycfB1 THR 128 HG23 -0.00 0.03 0.17 -0.04 1.22 1.38 1ycfB1 GLY 129 H 0.09 0.59 0.35 -0.55 8.43 8.92 1ycfB1 GLY 129 HA2 0.04 0.02 0.46 -0.51 4.01 4.03 1ycfB1 GLY 129 HA3 0.04 0.15 0.90 -0.51 4.01 4.58 1ycfB1 THR 130 H 0.09 0.51 -0.06 -0.55 8.28 8.28 1ycfB1 THR 130 HA 0.07 0.07 0.35 -0.75 4.39 4.12 1ycfB1 THR 130 HB 0.08 -0.03 0.18 -0.04 4.32 4.50 1ycfB1 THR 130 HG23 0.02 0.06 0.12 -0.04 1.22 1.38 1ycfB1 SER 131 H 0.11 0.18 0.14 -0.55 8.46 8.34 1ycfB1 SER 131 HA 0.11 0.10 0.50 -0.75 4.49 4.45 1ycfB1 SER 131 HB2 0.04 0.22 -0.02 -0.04 3.95 4.15 1ycfB1 SER 131 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.86 1ycfB1 VAL 132 H 0.04 0.39 0.13 -0.55 8.24 8.24 1ycfB1 VAL 132 HA 0.01 0.17 0.88 -0.75 4.13 4.45 1ycfB1 VAL 132 HB -0.10 0.02 0.05 -0.04 2.12 2.04 1ycfB1 VAL 132 HG13 -0.48 0.03 -0.10 -0.04 0.97 0.38 1ycfB1 VAL 132 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1ycfB1 SER 133 H 0.02 0.20 0.16 -0.55 8.46 8.29 1ycfB1 SER 133 HA -0.02 0.09 0.98 -0.75 4.49 4.79 1ycfB1 SER 133 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 1ycfB1 SER 133 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 1ycfB1 LEU 134 H 0.02 0.45 0.31 -0.55 8.37 8.61 1ycfB1 LEU 134 HA 0.15 0.18 0.84 -0.75 4.35 4.77 1ycfB1 LEU 134 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1ycfB1 LEU 134 HB3 0.09 0.39 0.23 -0.04 1.64 2.31 1ycfB1 LEU 134 HG -0.03 -0.11 -0.38 -0.04 1.64 1.08 1ycfB1 LEU 134 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.67 1ycfB1 LEU 134 HD23 0.13 0.05 -0.26 -0.04 0.89 0.76 1ycfB1 GLY 135 H 0.03 0.09 0.05 -0.55 8.43 8.05 1ycfB1 GLY 135 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 1ycfB1 GLY 135 HA3 0.03 0.08 0.98 -0.51 4.01 4.59 1ycfB1 LYS 136 H 0.01 0.14 0.13 -0.55 8.42 8.15 1ycfB1 LYS 136 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1ycfB1 LYS 136 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1ycfB1 LYS 136 HB3 -0.01 0.05 0.10 -0.04 1.79 1.90 1ycfB1 LYS 136 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1ycfB1 LYS 136 HG3 0.01 -0.07 0.12 -0.04 1.46 1.48 1ycfB1 LYS 136 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 1ycfB1 LYS 136 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1ycfB1 LYS 136 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ycfB1 LYS 136 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1ycfB1 ARG 137 H 0.00 0.04 -0.31 -0.55 8.46 7.63 1ycfB1 ARG 137 HA -0.04 0.17 0.86 -0.75 4.34 4.58 1ycfB1 ARG 137 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 1ycfB1 ARG 137 HB3 -0.05 0.11 -0.04 -0.04 1.80 1.77 1ycfB1 ARG 137 HG2 -0.06 -0.02 -0.07 -0.04 1.67 1.48 1ycfB1 ARG 137 HG3 -0.03 0.02 -0.49 -0.04 1.67 1.12 1ycfB1 ARG 137 HD2 -0.02 -0.02 -0.15 -0.04 3.22 2.99 1ycfB1 ARG 137 HD3 -0.05 0.01 -0.13 -0.04 3.22 3.01 1ycfB1 SER 138 H -0.06 0.12 0.17 -0.55 8.46 8.14 1ycfB1 SER 138 HA -0.05 0.07 0.99 -0.75 4.49 4.76 1ycfB1 SER 138 HB2 -0.04 0.15 0.05 -0.04 3.95 4.07 1ycfB1 SER 138 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.78 1ycfB1 LEU 139 H -0.12 0.62 0.21 -0.55 8.37 8.53 1ycfB1 LEU 139 HA -0.22 0.25 0.79 -0.75 4.35 4.42 1ycfB1 LEU 139 HB2 -0.42 0.01 -0.06 -0.04 1.64 1.13 1ycfB1 LEU 139 HB3 -0.18 0.06 -0.11 -0.04 1.64 1.36 1ycfB1 LEU 139 HG -0.14 -0.02 -0.24 -0.04 1.64 1.20 1ycfB1 LEU 139 HD13 -0.13 -0.03 0.00 -0.04 0.93 0.73 1ycfB1 LEU 139 HD23 -0.06 -0.00 -0.19 -0.04 0.89 0.60 1ycfB1 THR 140 H -0.14 0.29 0.26 -0.55 8.28 8.14 1ycfB1 THR 140 HA -0.07 0.14 0.73 -0.75 4.39 4.43 1ycfB1 THR 140 HB 0.04 0.23 0.20 -0.04 4.32 4.74 1ycfB1 THR 140 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 1ycfB1 PHE 141 H 0.21 0.34 0.13 -0.55 8.34 8.47 1ycfB1 PHE 141 HA 0.08 0.23 0.98 -0.75 4.62 5.15 1ycfB1 PHE 141 HB2 0.02 -0.02 -0.10 -0.04 3.15 3.01 1ycfB1 PHE 141 HB3 0.04 -0.01 -0.04 -0.04 3.06 3.01 1ycfB1 PHE 141 HD2 0.03 0.04 -0.15 -0.04 7.28 7.15 1ycfB1 PHE 141 HE2 -0.02 -0.07 -0.10 -0.04 7.38 7.15 1ycfB1 PHE 141 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 1ycfB1 ILE 142 H 0.21 0.45 0.08 -0.55 8.25 8.44 1ycfB1 ILE 142 HA 0.03 0.02 0.85 -0.75 4.18 4.33 1ycfB1 ILE 142 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 1ycfB1 ILE 142 HG12 0.00 0.09 -0.12 -0.04 1.49 1.42 1ycfB1 ILE 142 HG13 0.07 -0.14 -0.78 -0.04 1.21 0.32 1ycfB1 ILE 142 HG23 -0.12 0.08 -0.08 -0.04 0.93 0.78 1ycfB1 ILE 142 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1ycfB1 GLU 143 H -0.01 0.00 0.17 -0.55 8.60 8.22 1ycfB1 GLU 143 HA -0.03 0.06 0.54 -0.75 4.29 4.10 1ycfB1 GLU 143 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 1ycfB1 GLU 143 HB3 -0.04 0.09 0.17 -0.04 1.99 2.17 1ycfB1 GLU 143 HG2 -0.01 0.09 0.11 -0.04 2.34 2.48 1ycfB1 GLU 143 HG3 -0.00 -0.25 0.23 -0.04 2.34 2.28 1ycfB1 ALA 144 H -0.09 0.50 0.23 -0.55 8.40 8.50 1ycfB1 ALA 144 HA -0.24 0.19 0.78 -0.75 4.34 4.32 1ycfB1 ALA 144 HB3 -0.52 -0.01 -0.10 -0.04 1.41 0.74 1ycfB1 PRO 145 HA -0.03 0.11 0.52 -0.51 4.44 4.54 1ycfB1 PRO 145 HB2 -0.04 0.04 0.03 -0.04 2.28 2.26 1ycfB1 PRO 145 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 1ycfB1 PRO 145 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 1ycfB1 PRO 145 HG3 -0.03 0.06 0.16 -0.04 2.03 2.18 1ycfB1 PRO 145 HD2 -0.07 0.17 -0.07 -0.04 3.68 3.67 1ycfB1 PRO 145 HD3 -0.07 -0.12 -0.17 -0.04 3.65 3.26 1ycfB1 MET 146 H -0.06 0.05 -0.05 -0.55 8.47 7.85 1ycfB1 MET 146 HA -0.23 -0.10 -0.13 -0.75 4.52 3.31 1ycfB1 MET 146 HB2 -0.13 0.09 -0.31 -0.04 2.15 1.76 1ycfB1 MET 146 HB3 -0.43 0.05 0.09 -0.04 2.03 1.70 1ycfB1 MET 146 HG2 -0.06 -0.07 -0.09 -0.04 2.63 2.36 1ycfB1 MET 146 HG3 -0.02 0.06 -0.04 -0.04 2.56 2.52 1ycfB1 MET 146 HE3 0.06 0.05 0.01 -0.04 2.10 2.17 1ycfB1 LEU 147 H -0.10 0.52 -0.86 -0.55 8.37 7.38 1ycfB1 LEU 147 HA -0.13 0.11 0.59 -0.75 4.35 4.16 1ycfB1 LEU 147 HB2 -0.04 0.26 0.05 -0.04 1.64 1.87 1ycfB1 LEU 147 HB3 0.10 -0.13 0.19 -0.04 1.64 1.76 1ycfB1 LEU 147 HG 0.10 -0.07 -0.00 -0.04 1.64 1.63 1ycfB1 LEU 147 HD13 0.02 0.03 -0.12 -0.04 0.93 0.83 1ycfB1 LEU 147 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 1ycfB1 HIS 148 H -0.60 0.79 -0.51 -0.55 8.41 7.55 1ycfB1 HIS 148 HA 0.05 0.12 0.24 -0.75 4.63 4.29 1ycfB1 HIS 148 HB2 -0.04 0.00 -0.09 -0.04 3.26 3.10 1ycfB1 HIS 148 HB3 -0.07 0.08 0.56 -0.04 3.20 3.72 1ycfB1 HIS 148 HD2 0.19 0.13 0.01 -0.04 6.97 7.27 1ycfB1 HIS 148 HE1 -0.05 -0.11 -0.04 -0.04 7.75 7.51 1ycfB1 TRP 149 H 0.14 0.29 -0.30 -0.55 7.97 7.56 1ycfB1 TRP 149 HA -0.16 0.34 0.90 -0.75 4.62 4.94 1ycfB1 TRP 149 HB2 0.24 -0.03 0.01 -0.04 3.23 3.42 1ycfB1 TRP 149 HB3 -0.02 -0.17 0.05 -0.04 3.23 3.05 1ycfB1 TRP 149 HD1 -0.27 0.52 -0.16 -0.04 7.22 7.26 1ycfB1 TRP 149 HE1 -0.10 0.08 0.01 -0.04 10.20 10.14 1ycfB1 TRP 149 HE3 -0.32 -0.12 0.05 -0.04 7.59 7.16 1ycfB1 TRP 149 HZ2 -0.08 0.07 0.03 -0.04 7.44 7.41 1ycfB1 TRP 149 HZ3 -0.33 -0.03 0.02 -0.04 7.13 6.75 1ycfB1 TRP 149 HH2 -0.16 0.16 0.06 -0.04 7.19 7.22 1ycfB1 PRO 150 HA -0.03 -0.03 0.63 -0.51 4.44 4.50 1ycfB1 PRO 150 HB2 -0.10 -0.02 0.10 -0.04 2.28 2.22 1ycfB1 PRO 150 HB3 -0.07 0.08 0.12 -0.04 2.02 2.12 1ycfB1 PRO 150 HG2 -0.21 0.10 0.11 -0.04 2.03 1.98 1ycfB1 PRO 150 HG3 -0.12 0.12 0.09 -0.04 2.03 2.08 1ycfB1 PRO 150 HD2 -0.39 0.06 0.24 -0.04 3.68 3.55 1ycfB1 PRO 150 HD3 -0.25 0.27 0.25 -0.04 3.65 3.88 1ycfB1 ASP 151 H 0.10 0.12 -0.08 -0.55 8.40 8.00 1ycfB1 ASP 151 HA 0.06 -0.01 0.41 -0.75 4.63 4.33 1ycfB1 ASP 151 HB2 0.09 -0.03 -0.07 -0.04 2.71 2.66 1ycfB1 ASP 151 HB3 0.05 0.04 -0.36 -0.04 2.70 2.39 1ycfB1 SER 152 H 0.21 -0.01 -0.74 -0.55 8.46 7.37 1ycfB1 SER 152 HA 0.23 0.24 0.44 -0.75 4.49 4.65 1ycfB1 SER 152 HB2 0.07 0.22 -0.06 -0.04 3.95 4.14 1ycfB1 SER 152 HB3 0.10 0.11 0.05 -0.04 3.93 4.15 1ycfB1 MET 153 H 0.17 0.35 0.32 -0.55 8.47 8.76 1ycfB1 MET 153 HA -0.07 0.02 0.56 -0.75 4.52 4.28 1ycfB1 MET 153 HB2 0.07 -0.06 0.02 -0.04 2.15 2.14 1ycfB1 MET 153 HB3 0.07 0.07 -0.19 -0.04 2.03 1.93 1ycfB1 MET 153 HG2 0.16 -0.07 -0.03 -0.04 2.63 2.65 1ycfB1 MET 153 HG3 0.24 0.19 -0.51 -0.04 2.56 2.44 1ycfB1 MET 153 HE3 0.03 -0.04 0.01 -0.04 2.10 2.06 1ycfB1 PHE 154 H 0.10 0.57 0.28 -0.55 8.34 8.74 1ycfB1 PHE 154 HA 0.09 0.26 0.98 -0.75 4.62 5.19 1ycfB1 PHE 154 HB2 0.07 -0.04 -0.03 -0.04 3.15 3.11 1ycfB1 PHE 154 HB3 0.08 -0.04 -0.09 -0.04 3.06 2.97 1ycfB1 PHE 154 HD2 0.06 0.07 -0.45 -0.04 7.28 6.92 1ycfB1 PHE 154 HE2 0.06 0.03 -0.06 -0.04 7.38 7.37 1ycfB1 PHE 154 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1ycfB1 THR 155 H 0.18 0.50 0.17 -0.55 8.28 8.59 1ycfB1 THR 155 HA -0.01 0.18 0.88 -0.75 4.39 4.68 1ycfB1 THR 155 HB 0.06 -0.00 0.12 -0.04 4.32 4.45 1ycfB1 THR 155 HG23 -0.18 0.00 -0.24 -0.04 1.22 0.76 1ycfB1 TYR 156 H -0.05 0.74 0.19 -0.55 8.29 8.62 1ycfB1 TYR 156 HA -0.07 0.26 1.07 -0.75 4.56 5.07 1ycfB1 TYR 156 HB2 0.00 -0.05 -0.18 -0.04 3.06 2.80 1ycfB1 TYR 156 HB3 -0.06 -0.01 0.01 -0.04 2.98 2.88 1ycfB1 TYR 156 HD2 -0.04 -0.04 -0.16 -0.04 7.15 6.86 1ycfB1 TYR 156 HE2 -0.03 0.04 -0.23 -0.04 6.85 6.58 1ycfB1 VAL 157 H -0.40 0.72 0.18 -0.55 8.24 8.19 1ycfB1 VAL 157 HA -0.24 0.27 0.93 -0.75 4.13 4.33 1ycfB1 VAL 157 HB -0.23 -0.04 0.20 -0.04 2.12 2.01 1ycfB1 VAL 157 HG13 -0.14 -0.01 0.00 -0.04 0.97 0.78 1ycfB1 VAL 157 HG23 -0.14 0.03 -0.12 -0.04 0.95 0.68 1ycfB1 PRO 158 HA -0.51 0.09 0.41 -0.51 4.44 3.93 1ycfB1 PRO 158 HB2 -0.00 0.08 0.00 -0.04 2.28 2.31 1ycfB1 PRO 158 HB3 0.16 0.08 0.08 -0.04 2.02 2.30 1ycfB1 PRO 158 HG2 -0.08 -0.11 0.09 -0.04 2.03 1.90 1ycfB1 PRO 158 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1ycfB1 PRO 158 HD2 -0.17 0.20 0.23 -0.04 3.68 3.89 1ycfB1 PRO 158 HD3 -0.08 0.20 -0.04 -0.04 3.65 3.69 1ycfB1 GLU 159 H -0.13 0.08 -0.13 -0.55 8.60 7.88 1ycfB1 GLU 159 HA -0.06 0.07 0.36 -0.75 4.29 3.91 1ycfB1 GLU 159 HB2 -0.08 -0.04 0.05 -0.04 2.09 1.97 1ycfB1 GLU 159 HB3 -0.05 0.08 0.11 -0.04 1.99 2.07 1ycfB1 GLU 159 HG2 -0.04 0.32 0.34 -0.04 2.34 2.92 1ycfB1 GLU 159 HG3 -0.04 0.04 0.13 -0.04 2.34 2.43 1ycfB1 GLU 160 H -0.18 0.31 -0.36 -0.55 8.60 7.82 1ycfB1 GLU 160 HA -0.08 0.22 0.91 -0.75 4.29 4.59 1ycfB1 GLU 160 HB2 -0.13 -0.03 0.02 -0.04 2.09 1.92 1ycfB1 GLU 160 HB3 -0.09 0.01 0.11 -0.04 1.99 1.98 1ycfB1 GLU 160 HG2 -0.08 -0.10 -0.30 -0.04 2.34 1.82 1ycfB1 GLU 160 HG3 -0.08 -0.02 -0.08 -0.04 2.34 2.12 1ycfB1 ALA 161 H -0.21 0.41 0.03 -0.55 8.40 8.08 1ycfB1 ALA 161 HA -0.17 0.05 0.37 -0.75 4.34 3.84 1ycfB1 ALA 161 HB3 -0.01 0.06 0.07 -0.04 1.41 1.48 1ycfB1 LEU 162 H -0.30 0.20 -0.24 -0.55 8.37 7.48 1ycfB1 LEU 162 HA -0.09 0.23 0.78 -0.75 4.35 4.51 1ycfB1 LEU 162 HB2 -0.14 0.02 -0.07 -0.04 1.64 1.41 1ycfB1 LEU 162 HB3 -0.18 -0.12 0.02 -0.04 1.64 1.32 1ycfB1 LEU 162 HG -0.10 0.03 -0.10 -0.04 1.64 1.43 1ycfB1 LEU 162 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1ycfB1 LEU 162 HD23 -0.17 -0.02 -0.21 -0.04 0.89 0.44 1ycfB1 LEU 163 H -0.05 0.69 0.40 -0.55 8.37 8.86 1ycfB1 LEU 163 HA 0.10 0.17 1.02 -0.75 4.35 4.89 1ycfB1 LEU 163 HB2 0.14 0.02 -0.10 -0.04 1.64 1.67 1ycfB1 LEU 163 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 1ycfB1 LEU 163 HG -0.08 -0.04 -0.33 -0.04 1.64 1.16 1ycfB1 LEU 163 HD13 0.19 0.02 -0.17 -0.04 0.93 0.93 1ycfB1 LEU 163 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.65 1ycfB1 LEU 164 H 0.01 0.62 0.20 -0.55 8.37 8.65 1ycfB1 LEU 164 HA -0.11 0.33 0.87 -0.75 4.35 4.69 1ycfB1 LEU 164 HB2 0.02 -0.10 0.27 -0.04 1.64 1.78 1ycfB1 LEU 164 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1ycfB1 LEU 164 HG -0.10 0.04 -0.20 -0.04 1.64 1.34 1ycfB1 LEU 164 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1ycfB1 LEU 164 HD23 -0.44 0.05 -0.23 -0.04 0.89 0.23 1ycfB1 PRO 165 HA -0.46 0.07 0.65 -0.51 4.44 4.19 1ycfB1 PRO 165 HB2 -0.69 -0.01 -0.03 -0.04 2.28 1.51 1ycfB1 PRO 165 HB3 -0.87 -0.03 -0.06 -0.04 2.02 1.02 1ycfB1 PRO 165 HG2 -0.00 0.32 -0.15 -0.04 2.03 2.16 1ycfB1 PRO 165 HG3 0.10 -0.00 -0.14 -0.04 2.03 1.95 1ycfB1 PRO 165 HD2 -0.05 0.24 -0.23 -0.04 3.68 3.59 1ycfB1 PRO 165 HD3 -0.11 0.07 -0.45 -0.04 3.65 3.12 1ycfB1 ASN 166 H -0.02 0.16 -0.28 -0.55 8.53 7.84 1ycfB1 ASN 166 HA -0.08 0.07 0.23 -0.75 4.76 4.23 1ycfB1 ASN 166 HB2 0.02 0.07 -0.20 -0.04 2.88 2.73 1ycfB1 ASN 166 HB3 -0.02 0.21 0.28 -0.04 2.79 3.22 1ycfB1 ASN 166 HD21 -0.62 -0.06 -0.07 -0.04 7.03 6.25 1ycfB1 ASN 166 HD22 -0.20 0.12 -0.03 -0.04 7.74 7.59 1ycfB1 ASP 167 H -0.13 0.10 0.14 -0.55 8.40 7.97 1ycfB1 ASP 167 HA 0.17 -0.04 0.26 -0.75 4.63 4.27 1ycfB1 ASP 167 HB2 -0.02 0.07 0.11 -0.04 2.71 2.84 1ycfB1 ASP 167 HB3 0.09 0.05 -0.06 -0.04 2.70 2.73 1ycfB1 ALA 168 H 0.01 0.23 -0.29 -0.55 8.40 7.81 1ycfB1 ALA 168 HA 0.09 0.00 0.40 -0.75 4.34 4.08 1ycfB1 ALA 168 HB3 -0.22 0.03 -0.01 -0.04 1.41 1.17 1ycfB1 PHE 169 H 0.21 0.14 0.16 -0.55 8.34 8.29 1ycfB1 PHE 169 HA -0.04 -0.00 0.31 -0.75 4.62 4.13 1ycfB1 PHE 169 HB2 -0.08 0.34 0.21 -0.04 3.15 3.57 1ycfB1 PHE 169 HB3 -0.13 -0.07 0.15 -0.04 3.06 2.98 1ycfB1 PHE 169 HD2 -0.73 0.03 -0.15 -0.04 7.28 6.39 1ycfB1 PHE 169 HE2 -0.52 0.05 -0.12 -0.04 7.38 6.75 1ycfB1 PHE 169 HZ -0.16 0.04 -0.07 -0.04 7.32 7.09 1ycfB1 GLY 170 H 0.31 0.21 -0.21 -0.55 8.43 8.20 1ycfB1 GLY 170 HA2 0.15 0.26 0.74 -0.51 4.01 4.64 1ycfB1 GLY 170 HA3 -0.04 -0.05 0.29 -0.51 4.01 3.69 1ycfB1 GLN 171 H -0.25 0.60 0.07 -0.55 8.47 8.35 1ycfB1 GLN 171 HA -0.35 0.13 0.53 -0.75 4.36 3.91 1ycfB1 GLN 171 HB2 -0.12 -0.08 -0.22 -0.04 2.15 1.69 1ycfB1 GLN 171 HB3 0.02 -0.03 -0.30 -0.04 2.02 1.67 1ycfB1 GLN 171 HG2 0.17 0.04 -0.16 -0.04 2.40 2.41 1ycfB1 GLN 171 HG3 0.28 0.19 -0.80 -0.04 2.39 2.02 1ycfB1 GLN 171 HE21 -0.41 0.35 0.09 -0.04 6.97 6.96 1ycfB1 GLN 171 HE22 0.36 0.28 0.01 -0.04 7.69 8.29 1ycfB1 HIS 172 H -0.33 0.20 -0.03 -0.55 8.41 7.71 1ycfB1 HIS 172 HA -0.47 0.02 0.72 -0.75 4.63 4.14 1ycfB1 HIS 172 HB2 -0.27 -0.00 0.12 -0.04 3.26 3.07 1ycfB1 HIS 172 HB3 -0.35 0.16 0.01 -0.04 3.20 2.98 1ycfB1 HIS 172 HD2 -2.28 0.05 -0.13 -0.04 6.97 4.56 1ycfB1 HIS 172 HE1 -2.06 -0.03 -0.11 -0.04 7.75 5.50 1ycfB1 ILE 173 H -0.24 0.25 0.11 -0.55 8.25 7.81 1ycfB1 ILE 173 HA -0.15 0.30 0.71 -0.75 4.18 4.28 1ycfB1 ILE 173 HB -0.22 -0.07 -0.17 -0.04 1.89 1.39 1ycfB1 ILE 173 HG12 -0.07 0.16 -0.55 -0.04 1.49 0.98 1ycfB1 ILE 173 HG13 -0.16 -0.09 -0.64 -0.04 1.21 0.28 1ycfB1 ILE 173 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.68 1ycfB1 ILE 173 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 1ycfB1 ALA 174 H -0.25 0.58 0.09 -0.55 8.40 8.28 1ycfB1 ALA 174 HA -0.70 0.06 0.66 -0.75 4.34 3.61 1ycfB1 ALA 174 HB3 -0.81 -0.02 -0.07 -0.04 1.41 0.47 1ycfB1 THR 175 H -0.68 0.32 0.07 -0.55 8.28 7.44 1ycfB1 THR 175 HA 0.03 0.11 0.62 -0.75 4.39 4.39 1ycfB1 THR 175 HB -0.08 -0.20 0.01 -0.04 4.32 4.01 1ycfB1 THR 175 HG23 -0.10 -0.01 -0.29 -0.04 1.22 0.78 1ycfB1 SER 176 H 0.32 0.15 0.11 -0.55 8.46 8.49 1ycfB1 SER 176 HA 0.19 0.16 0.51 -0.75 4.49 4.59 1ycfB1 SER 176 HB2 0.15 0.05 0.11 -0.04 3.95 4.22 1ycfB1 SER 176 HB3 0.29 -0.02 0.08 -0.04 3.93 4.24 1ycfB1 VAL 177 H -0.05 -0.06 -0.34 -0.55 8.24 7.24 1ycfB1 VAL 177 HA -0.08 0.16 0.70 -0.75 4.13 4.16 1ycfB1 VAL 177 HB -0.05 -0.05 0.01 -0.04 2.12 1.99 1ycfB1 VAL 177 HG13 -0.10 -0.03 -0.31 -0.04 0.97 0.50 1ycfB1 VAL 177 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 1ycfB1 ARG 178 H -0.17 0.05 0.11 -0.55 8.46 7.91 1ycfB1 ARG 178 HA -0.60 0.31 0.97 -0.75 4.34 4.27 1ycfB1 ARG 178 HB2 -0.73 -0.02 0.02 -0.04 1.90 1.13 1ycfB1 ARG 178 HB3 -1.14 0.00 -0.02 -0.04 1.80 0.61 1ycfB1 ARG 178 HG2 -0.59 0.01 -0.47 -0.04 1.67 0.57 1ycfB1 ARG 178 HG3 -0.53 0.03 -0.11 -0.04 1.67 1.02 1ycfB1 ARG 178 HD2 -2.81 0.07 -0.16 -0.04 3.22 0.27 1ycfB1 ARG 178 HD3 -2.00 -0.04 -0.09 -0.04 3.22 1.04 1ycfB1 PHE 179 H -0.01 0.04 0.10 -0.55 8.34 7.92 1ycfB1 PHE 179 HA -0.22 0.40 1.20 -0.75 4.62 5.25 1ycfB1 PHE 179 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 1ycfB1 PHE 179 HB3 -0.10 -0.09 0.16 -0.04 3.06 2.99 1ycfB1 PHE 179 HD2 -0.09 -0.05 0.00 -0.04 7.28 7.11 1ycfB1 PHE 179 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.26 1ycfB1 PHE 179 HZ 0.01 0.11 -0.20 -0.04 7.32 7.20 1ycfB1 ASP 180 H -0.08 0.50 0.26 -0.55 8.40 8.53 1ycfB1 ASP 180 HA -0.20 0.10 0.27 -0.75 4.63 4.05 1ycfB1 ASP 180 HB2 -0.04 0.05 0.04 -0.04 2.71 2.72 1ycfB1 ASP 180 HB3 -0.45 0.13 -0.01 -0.04 2.70 2.33 1ycfB1 ASP 181 H 0.05 0.06 -0.27 -0.55 8.40 7.69 1ycfB1 ASP 181 HA 0.02 0.15 0.62 -0.75 4.63 4.67 1ycfB1 ASP 181 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 1ycfB1 ASP 181 HB3 0.01 -0.07 0.11 -0.04 2.70 2.72 1ycfB1 GLN 182 H -0.00 0.48 -0.41 -0.55 8.47 7.99 1ycfB1 GLN 182 HA 0.00 0.20 0.82 -0.75 4.36 4.63 1ycfB1 GLN 182 HB2 -0.02 0.06 0.00 -0.04 2.15 2.15 1ycfB1 GLN 182 HB3 0.00 -0.01 0.15 -0.04 2.02 2.11 1ycfB1 GLN 182 HG2 0.03 0.08 -0.10 -0.04 2.40 2.36 1ycfB1 GLN 182 HG3 0.08 -0.11 -0.06 -0.04 2.39 2.26 1ycfB1 GLN 182 HE21 0.07 0.05 0.04 -0.04 6.97 7.09 1ycfB1 GLN 182 HE22 0.03 0.06 0.01 -0.04 7.69 7.74 1ycfB1 VAL 183 H -0.03 0.37 -0.30 -0.55 8.24 7.73 1ycfB1 VAL 183 HA -0.03 0.15 0.76 -0.75 4.13 4.25 1ycfB1 VAL 183 HB -0.11 0.01 -0.10 -0.04 2.12 1.88 1ycfB1 VAL 183 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.78 1ycfB1 VAL 183 HG23 -0.12 0.01 -0.32 -0.04 0.95 0.48 1ycfB1 ASP 184 H -0.01 0.13 0.07 -0.55 8.40 8.05 1ycfB1 ASP 184 HA 0.02 0.11 0.47 -0.75 4.63 4.47 1ycfB1 ASP 184 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 1ycfB1 ASP 184 HB3 0.02 -0.08 0.14 -0.04 2.70 2.74 1ycfB1 ALA 185 H 0.03 0.20 0.22 -0.55 8.40 8.31 1ycfB1 ALA 185 HA 0.08 0.13 0.38 -0.75 4.34 4.18 1ycfB1 ALA 185 HB3 0.06 0.03 0.12 -0.04 1.41 1.57 1ycfB1 GLY 186 H 0.05 0.07 -0.10 -0.55 8.43 7.91 1ycfB1 GLY 186 HA2 0.08 0.15 0.41 -0.51 4.01 4.14 1ycfB1 GLY 186 HA3 0.06 0.07 0.27 -0.51 4.01 3.91 1ycfB1 LEU 187 H 0.05 0.03 -0.21 -0.55 8.37 7.70 1ycfB1 LEU 187 HA 0.07 0.11 0.42 -0.75 4.35 4.19 1ycfB1 LEU 187 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1ycfB1 LEU 187 HB3 0.03 0.06 -0.03 -0.04 1.64 1.65 1ycfB1 LEU 187 HG 0.04 0.06 0.01 -0.04 1.64 1.70 1ycfB1 LEU 187 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1ycfB1 LEU 187 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1ycfB1 ILE 188 H 0.06 0.54 -0.23 -0.55 8.25 8.06 1ycfB1 ILE 188 HA 0.02 0.05 0.37 -0.75 4.18 3.87 1ycfB1 ILE 188 HB -0.04 0.01 -0.04 -0.04 1.89 1.78 1ycfB1 ILE 188 HG12 -0.42 -0.01 -0.12 -0.04 1.49 0.90 1ycfB1 ILE 188 HG13 -0.10 0.01 -0.15 -0.04 1.21 0.93 1ycfB1 ILE 188 HG23 0.14 0.04 -0.08 -0.04 0.93 0.99 1ycfB1 ILE 188 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 1ycfB1 MET 189 H 0.18 0.37 -0.26 -0.55 8.47 8.21 1ycfB1 MET 189 HA 0.43 0.05 0.42 -0.75 4.52 4.66 1ycfB1 MET 189 HB2 0.23 0.05 0.11 -0.04 2.15 2.49 1ycfB1 MET 189 HB3 0.19 0.12 0.10 -0.04 2.03 2.40 1ycfB1 MET 189 HG2 0.13 0.01 -0.03 -0.04 2.63 2.70 1ycfB1 MET 189 HG3 0.32 0.01 -0.13 -0.04 2.56 2.71 1ycfB1 MET 189 HE3 0.07 -0.02 -0.12 -0.04 2.10 1.98 1ycfB1 ASP 190 H 0.16 0.34 -0.27 -0.55 8.40 8.08 1ycfB1 ASP 190 HA 0.16 0.08 0.39 -0.75 4.63 4.51 1ycfB1 ASP 190 HB2 0.11 0.07 0.10 -0.04 2.71 2.95 1ycfB1 ASP 190 HB3 0.10 0.08 0.09 -0.04 2.70 2.93 1ycfB1 GLU 191 H 0.13 0.40 -0.26 -0.55 8.60 8.32 1ycfB1 GLU 191 HA 0.11 0.03 0.42 -0.75 4.29 4.10 1ycfB1 GLU 191 HB2 0.08 0.17 0.08 -0.04 2.09 2.38 1ycfB1 GLU 191 HB3 0.05 -0.10 -0.10 -0.04 1.99 1.80 1ycfB1 GLU 191 HG2 0.06 0.15 0.05 -0.04 2.34 2.56 1ycfB1 GLU 191 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1ycfB1 ALA 192 H 0.27 0.43 -0.26 -0.55 8.40 8.29 1ycfB1 ALA 192 HA 0.35 0.10 0.40 -0.75 4.34 4.44 1ycfB1 ALA 192 HB3 0.62 0.05 0.07 -0.04 1.41 2.10 1ycfB1 ALA 193 H 0.19 0.42 -0.38 -0.55 8.40 8.09 1ycfB1 ALA 193 HA -1.01 0.03 0.50 -0.75 4.34 3.11 1ycfB1 ALA 193 HB3 -0.14 0.06 0.09 -0.04 1.41 1.38 1ycfB1 LYS 194 H 0.06 0.44 -0.09 -0.55 8.42 8.27 1ycfB1 LYS 194 HA -0.02 0.02 0.44 -0.75 4.32 4.01 1ycfB1 LYS 194 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 1ycfB1 LYS 194 HB3 0.20 0.09 0.15 -0.04 1.79 2.19 1ycfB1 LYS 194 HG2 -0.08 -0.01 -0.11 -0.04 1.46 1.21 1ycfB1 LYS 194 HG3 -0.11 0.03 0.04 -0.04 1.46 1.38 1ycfB1 LYS 194 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1ycfB1 LYS 194 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 1ycfB1 LYS 194 HE2 -0.83 0.05 -0.02 -0.04 2.99 2.16 1ycfB1 LYS 194 HE3 -0.32 -0.11 -0.21 -0.04 2.99 2.31 1ycfB1 TYR 195 H 0.26 0.45 -0.30 -0.55 8.29 8.15 1ycfB1 TYR 195 HA 0.22 0.00 0.42 -0.75 4.56 4.45 1ycfB1 TYR 195 HB2 -0.07 -0.09 0.11 -0.04 3.06 2.97 1ycfB1 TYR 195 HB3 0.05 0.21 0.17 -0.04 2.98 3.36 1ycfB1 TYR 195 HD2 -0.33 0.06 -0.03 -0.04 7.15 6.81 1ycfB1 TYR 195 HE2 -0.29 0.20 -0.05 -0.04 6.85 6.67 1ycfB1 TYR 196 H 0.09 0.54 -0.05 -0.55 8.29 8.32 1ycfB1 TYR 196 HA -0.30 -0.12 0.40 -0.75 4.56 3.79 1ycfB1 TYR 196 HB2 -0.34 0.04 0.15 -0.04 3.06 2.86 1ycfB1 TYR 196 HB3 -0.70 0.09 0.16 -0.04 2.98 2.50 1ycfB1 TYR 196 HD2 -0.81 0.00 -0.30 -0.04 7.15 6.00 1ycfB1 TYR 196 HE2 -0.18 0.06 -0.11 -0.04 6.85 6.57 1ycfB1 ALA 197 H -0.13 0.73 -0.08 -0.55 8.40 8.37 1ycfB1 ALA 197 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1ycfB1 ALA 197 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1ycfB1 ASN 198 H 0.02 0.34 -0.42 -0.55 8.53 7.91 1ycfB1 ASN 198 HA -0.02 0.17 0.73 -0.75 4.76 4.88 1ycfB1 ASN 198 HB2 0.35 0.13 0.12 -0.04 2.88 3.43 1ycfB1 ASN 198 HB3 0.20 -0.11 0.05 -0.04 2.79 2.89 1ycfB1 ASN 198 HD21 -0.20 0.25 0.16 -0.04 7.03 7.20 1ycfB1 ASN 198 HD22 -0.05 0.64 0.19 -0.04 7.74 8.48 1ycfB1 ILE 199 H -0.19 0.36 -0.11 -0.55 8.25 7.76 1ycfB1 ILE 199 HA -0.03 0.22 1.12 -0.75 4.18 4.73 1ycfB1 ILE 199 HB -0.72 0.08 0.10 -0.04 1.89 1.32 1ycfB1 ILE 199 HG12 -0.09 0.01 -0.22 -0.04 1.49 1.14 1ycfB1 ILE 199 HG13 -0.44 -0.11 -0.08 -0.04 1.21 0.54 1ycfB1 ILE 199 HG23 -0.33 -0.03 -0.20 -0.04 0.93 0.34 1ycfB1 ILE 199 HD13 0.20 0.03 -0.03 -0.04 0.88 1.04 1ycfB1 LEU 200 H -0.48 0.18 0.21 -0.55 8.37 7.74 1ycfB1 LEU 200 HA 0.02 0.11 0.63 -0.75 4.35 4.36 1ycfB1 LEU 200 HB2 -1.35 0.05 0.05 -0.04 1.64 0.34 1ycfB1 LEU 200 HB3 -0.39 -0.01 0.08 -0.04 1.64 1.28 1ycfB1 LEU 200 HG -0.46 -0.02 -0.01 -0.04 1.64 1.10 1ycfB1 LEU 200 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 1ycfB1 LEU 200 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.59 1ycfB1 MET 201 H -0.29 0.19 -0.35 -0.55 8.47 7.47 1ycfB1 MET 201 HA -0.06 -0.03 0.30 -0.75 4.52 3.98 1ycfB1 MET 201 HB2 -0.07 0.01 0.11 -0.04 2.15 2.15 1ycfB1 MET 201 HB3 -0.13 0.04 0.04 -0.04 2.03 1.93 1ycfB1 MET 201 HG2 -0.07 0.29 -0.38 -0.04 2.63 2.44 1ycfB1 MET 201 HG3 0.01 -0.07 0.02 -0.04 2.56 2.48 1ycfB1 MET 201 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.98 1ycfB1 PRO 202 HA -0.20 0.29 0.67 -0.51 4.44 4.69 1ycfB1 PRO 202 HB2 -0.54 -0.13 0.08 -0.04 2.28 1.65 1ycfB1 PRO 202 HB3 -0.28 0.23 0.08 -0.04 2.02 2.02 1ycfB1 PRO 202 HG2 -1.42 -0.08 0.01 -0.04 2.03 0.50 1ycfB1 PRO 202 HG3 -0.43 0.01 0.07 -0.04 2.03 1.63 1ycfB1 PRO 202 HD2 -0.33 0.00 -0.20 -0.04 3.68 3.11 1ycfB1 PRO 202 HD3 -0.23 0.12 0.11 -0.04 3.65 3.60 1ycfB1 PHE 203 H -0.30 0.37 -0.48 -0.55 8.34 7.37 1ycfB1 PHE 203 HA 0.01 0.13 0.87 -0.75 4.62 4.87 1ycfB1 PHE 203 HB2 -0.05 0.02 0.12 -0.04 3.15 3.20 1ycfB1 PHE 203 HB3 0.01 -0.10 0.18 -0.04 3.06 3.10 1ycfB1 PHE 203 HD2 -0.01 -0.06 0.03 -0.04 7.28 7.19 1ycfB1 PHE 203 HE2 0.07 -0.03 0.04 -0.04 7.38 7.42 1ycfB1 PHE 203 HZ 0.09 -0.04 0.05 -0.04 7.32 7.37 1ycfB1 SER 204 H 0.03 0.47 -0.25 -0.55 8.46 8.16 1ycfB1 SER 204 HA 0.19 -0.01 0.45 -0.75 4.49 4.37 1ycfB1 SER 204 HB2 0.13 0.25 0.17 -0.04 3.95 4.46 1ycfB1 SER 204 HB3 0.19 0.10 0.21 -0.04 3.93 4.38 1ycfB1 ASN 205 H 0.08 0.23 -0.07 -0.55 8.53 8.23 1ycfB1 ASN 205 HA 0.07 0.09 0.44 -0.75 4.76 4.62 1ycfB1 ASN 205 HB2 0.06 -0.01 0.06 -0.04 2.88 2.96 1ycfB1 ASN 205 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 1ycfB1 ASN 205 HD21 0.03 0.09 0.06 -0.04 7.03 7.17 1ycfB1 ASN 205 HD22 0.04 -0.02 0.06 -0.04 7.74 7.79 1ycfB1 LEU 206 H 0.12 0.18 -0.26 -0.55 8.37 7.86 1ycfB1 LEU 206 HA 0.06 -0.01 0.42 -0.75 4.35 4.07 1ycfB1 LEU 206 HB2 0.14 0.20 0.09 -0.04 1.64 2.04 1ycfB1 LEU 206 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 1ycfB1 LEU 206 HG 0.12 -0.01 0.03 -0.04 1.64 1.74 1ycfB1 LEU 206 HD13 0.05 0.04 -0.06 -0.04 0.93 0.92 1ycfB1 LEU 206 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1ycfB1 ILE 207 H 0.13 0.43 -0.43 -0.55 8.25 7.83 1ycfB1 ILE 207 HA 0.13 -0.03 0.44 -0.75 4.18 3.96 1ycfB1 ILE 207 HB 0.20 0.26 0.24 -0.04 1.89 2.55 1ycfB1 ILE 207 HG12 0.15 -0.12 -0.01 -0.04 1.49 1.46 1ycfB1 ILE 207 HG13 0.14 0.27 0.00 -0.04 1.21 1.58 1ycfB1 ILE 207 HG23 0.29 -0.03 -0.20 -0.04 0.93 0.95 1ycfB1 ILE 207 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 1ycfB1 THR 208 H 0.11 0.60 0.06 -0.55 8.28 8.51 1ycfB1 THR 208 HA 0.10 0.01 0.37 -0.75 4.39 4.11 1ycfB1 THR 208 HB 0.05 -0.07 0.03 -0.04 4.32 4.29 1ycfB1 THR 208 HG23 0.08 0.04 -0.03 -0.04 1.22 1.27 1ycfB1 LYS 209 H 0.07 0.48 -0.41 -0.55 8.42 8.00 1ycfB1 LYS 209 HA 0.04 -0.01 0.38 -0.75 4.32 3.97 1ycfB1 LYS 209 HB2 0.04 0.19 0.21 -0.04 1.87 2.26 1ycfB1 LYS 209 HB3 0.02 -0.08 0.02 -0.04 1.79 1.71 1ycfB1 LYS 209 HG2 0.03 -0.08 0.02 -0.04 1.46 1.39 1ycfB1 LYS 209 HG3 0.04 0.39 0.10 -0.04 1.46 1.96 1ycfB1 LYS 209 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1ycfB1 LYS 209 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1ycfB1 LYS 209 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ycfB1 LYS 209 HE3 0.04 0.03 -0.10 -0.04 2.99 2.91 1ycfB1 LYS 210 H 0.05 0.63 0.08 -0.55 8.42 8.62 1ycfB1 LYS 210 HA 0.01 -0.05 0.34 -0.75 4.32 3.86 1ycfB1 LYS 210 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1ycfB1 LYS 210 HB3 0.09 0.09 0.09 -0.04 1.79 2.02 1ycfB1 LYS 210 HG2 0.10 -0.02 -0.07 -0.04 1.46 1.43 1ycfB1 LYS 210 HG3 0.06 -0.07 0.00 -0.04 1.46 1.41 1ycfB1 LYS 210 HD2 -0.35 0.01 0.04 -0.04 1.69 1.35 1ycfB1 LYS 210 HD3 -0.31 -0.07 -0.02 -0.04 1.68 1.24 1ycfB1 LYS 210 HE2 -0.13 0.04 0.05 -0.04 2.99 2.92 1ycfB1 LYS 210 HE3 -0.05 -0.08 0.07 -0.04 2.99 2.88 1ycfB1 LEU 211 H 0.10 0.54 -0.64 -0.55 8.37 7.82 1ycfB1 LEU 211 HA 0.12 -0.03 0.43 -0.75 4.35 4.12 1ycfB1 LEU 211 HB2 0.10 0.20 0.20 -0.04 1.64 2.09 1ycfB1 LEU 211 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 1ycfB1 LEU 211 HG 0.20 0.12 -0.04 -0.04 1.64 1.88 1ycfB1 LEU 211 HD13 0.18 -0.03 -0.19 -0.04 0.93 0.85 1ycfB1 LEU 211 HD23 0.24 -0.04 -0.03 -0.04 0.89 1.03 1ycfB1 ASP 212 H 0.05 0.74 0.16 -0.55 8.40 8.80 1ycfB1 ASP 212 HA 0.02 -0.02 0.40 -0.75 4.63 4.27 1ycfB1 ASP 212 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 1ycfB1 ASP 212 HB3 0.01 -0.09 0.05 -0.04 2.70 2.63 1ycfB1 GLU 213 H 0.02 0.67 -0.24 -0.55 8.60 8.50 1ycfB1 GLU 213 HA -0.00 -0.03 0.39 -0.75 4.29 3.90 1ycfB1 GLU 213 HB2 0.00 -0.02 0.02 -0.04 2.09 2.06 1ycfB1 GLU 213 HB3 0.01 0.21 0.12 -0.04 1.99 2.28 1ycfB1 GLU 213 HG2 -0.02 0.02 -0.23 -0.04 2.34 2.06 1ycfB1 GLU 213 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.19 1ycfB1 ILE 214 H 0.02 0.60 -0.11 -0.55 8.25 8.22 1ycfB1 ILE 214 HA -0.04 -0.03 0.36 -0.75 4.18 3.71 1ycfB1 ILE 214 HB 0.03 0.18 0.11 -0.04 1.89 2.17 1ycfB1 ILE 214 HG12 0.02 -0.11 0.01 -0.04 1.49 1.37 1ycfB1 ILE 214 HG13 0.06 0.39 0.17 -0.04 1.21 1.79 1ycfB1 ILE 214 HG23 -0.06 -0.03 -0.02 -0.04 0.93 0.77 1ycfB1 ILE 214 HD13 0.22 -0.04 -0.06 -0.04 0.88 0.97 1ycfB1 GLN 215 H -0.00 0.35 -0.65 -0.55 8.47 7.62 1ycfB1 GLN 215 HA -0.02 0.04 0.62 -0.75 4.36 4.24 1ycfB1 GLN 215 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1ycfB1 GLN 215 HB3 -0.00 0.21 0.23 -0.04 2.02 2.42 1ycfB1 GLN 215 HG2 -0.01 -0.01 -0.15 -0.04 2.40 2.19 1ycfB1 GLN 215 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.33 1ycfB1 GLN 215 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.87 1ycfB1 GLN 215 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1ycfB1 LYS 216 H -0.01 0.65 0.17 -0.55 8.42 8.69 1ycfB1 LYS 216 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1ycfB1 LYS 216 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1ycfB1 LYS 216 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.75 1ycfB1 LYS 216 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1ycfB1 LYS 216 HG3 -0.00 0.36 0.08 -0.04 1.46 1.86 1ycfB1 LYS 216 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1ycfB1 LYS 216 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.57 1ycfB1 LYS 216 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 1ycfB1 LYS 216 HE3 0.01 -0.08 -0.43 -0.04 2.99 2.45 1ycfB1 ILE 217 H -0.03 0.36 -0.37 -0.55 8.25 7.67 1ycfB1 ILE 217 HA -0.02 0.09 0.53 -0.75 4.18 4.03 1ycfB1 ILE 217 HB -0.06 0.02 -0.05 -0.04 1.89 1.76 1ycfB1 ILE 217 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 1ycfB1 ILE 217 HG13 -0.02 0.24 0.04 -0.04 1.21 1.43 1ycfB1 ILE 217 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.85 1ycfB1 ILE 217 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.71 1ycfB1 ASN 218 H -0.03 0.41 -0.64 -0.55 8.53 7.73 1ycfB1 ASN 218 HA -0.03 0.06 0.29 -0.75 4.76 4.33 1ycfB1 ASN 218 HB2 -0.01 0.10 -0.09 -0.04 2.88 2.84 1ycfB1 ASN 218 HB3 -0.01 -0.10 0.15 -0.04 2.79 2.79 1ycfB1 ASN 218 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1ycfB1 ASN 218 HD22 -0.01 -0.02 -0.12 -0.04 7.74 7.55 1ycfB1 LEU 219 H -0.07 0.43 -0.07 -0.55 8.37 8.11 1ycfB1 LEU 219 HA -0.07 0.06 0.53 -0.75 4.35 4.12 1ycfB1 LEU 219 HB2 -0.18 0.12 0.09 -0.04 1.64 1.63 1ycfB1 LEU 219 HB3 -0.29 -0.05 -0.12 -0.04 1.64 1.14 1ycfB1 LEU 219 HG -0.70 -0.02 -0.07 -0.04 1.64 0.81 1ycfB1 LEU 219 HD13 -0.17 0.03 -0.11 -0.04 0.93 0.63 1ycfB1 LEU 219 HD23 -0.86 -0.02 -0.12 -0.04 0.89 -0.15 1ycfB1 ALA 220 H 0.08 0.16 0.14 -0.55 8.40 8.23 1ycfB1 ALA 220 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1ycfB1 ALA 220 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1ycfB1 ILE 221 H -0.00 0.24 0.15 -0.55 8.25 8.08 1ycfB1 ILE 221 HA 0.11 0.23 0.78 -0.75 4.18 4.55 1ycfB1 ILE 221 HB -0.07 -0.04 0.12 -0.04 1.89 1.86 1ycfB1 ILE 221 HG12 0.03 -0.03 -0.22 -0.04 1.49 1.22 1ycfB1 ILE 221 HG13 -0.03 0.20 -0.26 -0.04 1.21 1.08 1ycfB1 ILE 221 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1ycfB1 ILE 221 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1ycfB1 LYS 222 H 0.01 0.67 0.29 -0.55 8.42 8.84 1ycfB1 LYS 222 HA -0.02 0.06 0.67 -0.75 4.32 4.27 1ycfB1 LYS 222 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1ycfB1 LYS 222 HB3 -0.03 0.13 0.06 -0.04 1.79 1.91 1ycfB1 LYS 222 HG2 -0.03 0.01 0.06 -0.04 1.46 1.46 1ycfB1 LYS 222 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.44 1ycfB1 LYS 222 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 1ycfB1 LYS 222 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1ycfB1 LYS 222 HE2 -0.05 0.27 -0.02 -0.04 2.99 3.16 1ycfB1 LYS 222 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1ycfB1 THR 223 H -0.02 0.31 0.16 -0.55 8.28 8.17 1ycfB1 THR 223 HA 0.02 0.22 0.69 -0.75 4.39 4.57 1ycfB1 THR 223 HB 0.02 0.06 0.13 -0.04 4.32 4.49 1ycfB1 THR 223 HG23 -0.04 -0.03 -0.23 -0.04 1.22 0.89 1ycfB1 ILE 224 H 0.08 0.69 0.29 -0.55 8.25 8.76 1ycfB1 ILE 224 HA -0.06 0.22 1.10 -0.75 4.18 4.69 1ycfB1 ILE 224 HB 0.06 -0.09 0.20 -0.04 1.89 2.03 1ycfB1 ILE 224 HG12 -0.21 0.04 -0.14 -0.04 1.49 1.14 1ycfB1 ILE 224 HG13 -0.16 -0.06 -0.26 -0.04 1.21 0.69 1ycfB1 ILE 224 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1ycfB1 ILE 224 HD13 -0.75 -0.00 -0.04 -0.04 0.88 0.04 1ycfB1 ALA 225 H -0.11 0.72 0.26 -0.55 8.40 8.72 1ycfB1 ALA 225 HA -0.02 0.14 0.99 -0.75 4.34 4.69 1ycfB1 ALA 225 HB3 -0.52 -0.01 0.00 -0.04 1.41 0.84 1ycfB1 PRO 226 HA 0.06 0.04 0.44 -0.51 4.44 4.47 1ycfB1 PRO 226 HB2 0.08 -0.16 -0.10 -0.04 2.28 2.06 1ycfB1 PRO 226 HB3 0.20 0.14 -0.29 -0.04 2.02 2.04 1ycfB1 PRO 226 HG2 -0.00 0.05 -0.23 -0.04 2.03 1.81 1ycfB1 PRO 226 HG3 0.19 0.20 -0.06 -0.04 2.03 2.32 1ycfB1 PRO 226 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1ycfB1 PRO 226 HD3 0.27 0.07 -0.15 -0.04 3.65 3.80 1ycfB1 SER 227 H -0.03 0.45 -0.13 -0.55 8.46 8.20 1ycfB1 SER 227 HA -0.00 0.23 0.59 -0.75 4.49 4.56 1ycfB1 SER 227 HB2 -0.34 0.05 0.09 -0.04 3.95 3.70 1ycfB1 SER 227 HB3 -0.27 -0.07 -0.03 -0.04 3.93 3.53 1ycfB1 HIS 228 H -0.06 0.20 -0.26 -0.55 8.41 7.75 1ycfB1 HIS 228 HA -0.19 0.39 0.92 -0.75 4.63 4.99 1ycfB1 HIS 228 HB2 -0.52 -0.09 -0.05 -0.04 3.26 2.56 1ycfB1 HIS 228 HB3 -0.45 -0.01 -0.03 -0.04 3.20 2.67 1ycfB1 HIS 228 HD2 -0.08 0.02 -0.14 -0.04 6.97 6.73 1ycfB1 HIS 228 HE1 -0.14 -0.10 -0.08 -0.04 7.75 7.38 1ycfB1 GLY 229 H -0.21 0.03 0.18 -0.55 8.43 7.88 1ycfB1 GLY 229 HA2 -0.29 0.07 0.38 -0.51 4.01 3.67 1ycfB1 GLY 229 HA3 -0.25 0.07 0.62 -0.51 4.01 3.94 1ycfB1 ILE 230 H -0.37 0.01 0.08 -0.55 8.25 7.42 1ycfB1 ILE 230 HA -0.47 0.21 0.42 -0.75 4.18 3.59 1ycfB1 ILE 230 HB -0.51 -0.06 -0.02 -0.04 1.89 1.26 1ycfB1 ILE 230 HG12 -0.31 -0.08 -0.39 -0.04 1.49 0.68 1ycfB1 ILE 230 HG13 -0.37 0.02 -0.67 -0.04 1.21 0.15 1ycfB1 ILE 230 HG23 -0.76 -0.02 -0.37 -0.04 0.93 -0.26 1ycfB1 ILE 230 HD13 -0.32 0.01 -0.28 -0.04 0.88 0.26 1ycfB1 ILE 231 H -0.53 0.73 0.38 -0.55 8.25 8.28 1ycfB1 ILE 231 HA -0.21 0.24 0.81 -0.75 4.18 4.26 1ycfB1 ILE 231 HB -0.61 -0.08 0.10 -0.04 1.89 1.26 1ycfB1 ILE 231 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 1ycfB1 ILE 231 HG13 -0.32 0.08 -0.03 -0.04 1.21 0.89 1ycfB1 ILE 231 HG23 0.07 -0.01 -0.33 -0.04 0.93 0.61 1ycfB1 ILE 231 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 1ycfB1 TRP 232 H 0.05 0.67 0.32 -0.55 7.97 8.46 1ycfB1 TRP 232 HA -0.02 -0.15 0.58 -0.75 4.62 4.28 1ycfB1 TRP 232 HB2 -0.12 -0.02 0.31 -0.04 3.23 3.36 1ycfB1 TRP 232 HB3 -0.08 -0.08 -0.03 -0.04 3.23 2.99 1ycfB1 TRP 232 HD1 -0.09 0.07 0.10 -0.04 7.22 7.26 1ycfB1 TRP 232 HE1 0.05 0.93 0.24 -0.04 10.20 11.37 1ycfB1 TRP 232 HE3 -0.03 -0.07 -0.05 -0.04 7.59 7.40 1ycfB1 TRP 232 HZ2 0.12 0.07 -0.09 -0.04 7.44 7.50 1ycfB1 TRP 232 HZ3 0.01 -0.03 -0.07 -0.04 7.13 7.01 1ycfB1 TRP 232 HH2 0.09 -0.02 -0.18 -0.04 7.19 7.03 1ycfB1 ARG 233 H 0.15 -0.08 0.27 -0.55 8.46 8.26 1ycfB1 ARG 233 HA 0.08 0.28 0.95 -0.75 4.34 4.90 1ycfB1 ARG 233 HB2 0.13 0.09 -0.01 -0.04 1.90 2.08 1ycfB1 ARG 233 HB3 0.25 -0.12 0.12 -0.04 1.80 2.02 1ycfB1 ARG 233 HG2 -0.03 0.08 -0.63 -0.04 1.67 1.05 1ycfB1 ARG 233 HG3 -0.11 0.10 -0.04 -0.04 1.67 1.57 1ycfB1 ARG 233 HD2 -0.06 -0.22 0.03 -0.04 3.22 2.93 1ycfB1 ARG 233 HD3 -0.16 0.01 -0.04 -0.04 3.22 2.99 1ycfB1 LYS 234 H 0.09 -0.16 0.13 -0.55 8.42 7.92 1ycfB1 LYS 234 HA 0.01 0.21 0.58 -0.75 4.32 4.37 1ycfB1 LYS 234 HB2 0.03 -0.12 0.15 -0.04 1.87 1.90 1ycfB1 LYS 234 HB3 0.06 -0.12 0.16 -0.04 1.79 1.84 1ycfB1 LYS 234 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1ycfB1 LYS 234 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 1ycfB1 LYS 234 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.60 1ycfB1 LYS 234 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1ycfB1 LYS 234 HE2 -0.02 0.04 0.06 -0.04 2.99 3.03 1ycfB1 LYS 234 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1ycfB1 ASP 235 H 0.11 0.02 -0.01 -0.55 8.40 7.97 1ycfB1 ASP 235 HA 0.00 0.32 0.89 -0.75 4.63 5.08 1ycfB1 ASP 235 HB2 0.03 0.05 0.02 -0.04 2.71 2.78 1ycfB1 ASP 235 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 1ycfB1 PRO 236 HA -0.17 0.04 0.52 -0.51 4.44 4.32 1ycfB1 PRO 236 HB2 -0.18 0.03 -0.12 -0.04 2.28 1.97 1ycfB1 PRO 236 HB3 -0.00 0.09 -0.10 -0.04 2.02 1.97 1ycfB1 PRO 236 HG2 -0.08 0.02 -0.06 -0.04 2.03 1.87 1ycfB1 PRO 236 HG3 -0.04 0.28 -0.33 -0.04 2.03 1.90 1ycfB1 PRO 236 HD2 -0.02 0.21 0.13 -0.04 3.68 3.96 1ycfB1 PRO 236 HD3 0.03 0.21 -0.68 -0.04 3.65 3.17 1ycfB1 GLY 237 H -0.11 0.20 -0.19 -0.55 8.43 7.78 1ycfB1 GLY 237 HA2 -0.19 0.14 0.44 -0.51 4.01 3.90 1ycfB1 GLY 237 HA3 -0.12 0.11 0.26 -0.51 4.01 3.75 1ycfB1 ARG 238 H -0.16 0.18 -0.47 -0.55 8.46 7.46 1ycfB1 ARG 238 HA -0.16 0.09 0.37 -0.75 4.34 3.90 1ycfB1 ARG 238 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.84 1ycfB1 ARG 238 HB3 -0.15 0.12 0.09 -0.04 1.80 1.82 1ycfB1 ARG 238 HG2 -0.11 0.00 -0.13 -0.04 1.67 1.40 1ycfB1 ARG 238 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 1ycfB1 ARG 238 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1ycfB1 ARG 238 HD3 0.12 0.01 -0.01 -0.04 3.22 3.30 1ycfB1 ILE 239 H -0.60 0.24 -0.15 -0.55 8.25 7.19 1ycfB1 ILE 239 HA -0.37 0.11 0.61 -0.75 4.18 3.78 1ycfB1 ILE 239 HB -0.79 0.07 -0.09 -0.04 1.89 1.04 1ycfB1 ILE 239 HG12 -4.44 0.09 0.03 -0.04 1.49 -2.88 1ycfB1 ILE 239 HG13 -1.68 -0.09 0.03 -0.04 1.21 -0.57 1ycfB1 ILE 239 HG23 -0.13 0.02 0.02 -0.04 0.93 0.79 1ycfB1 ILE 239 HD13 -1.05 0.01 0.10 -0.04 0.88 -0.10 1ycfB1 ILE 240 H -0.44 0.30 -0.22 -0.55 8.25 7.33 1ycfB1 ILE 240 HA -0.17 0.06 0.42 -0.75 4.18 3.74 1ycfB1 ILE 240 HB -0.23 0.03 0.17 -0.04 1.89 1.82 1ycfB1 ILE 240 HG12 -0.62 -0.03 0.00 -0.04 1.49 0.80 1ycfB1 ILE 240 HG13 -0.57 0.23 0.09 -0.04 1.21 0.92 1ycfB1 ILE 240 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.68 1ycfB1 ILE 240 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 1ycfB1 GLU 241 H -0.20 0.59 -0.21 -0.55 8.60 8.23 1ycfB1 GLU 241 HA -0.10 0.05 0.38 -0.75 4.29 3.87 1ycfB1 GLU 241 HB2 -0.13 0.15 0.12 -0.04 2.09 2.19 1ycfB1 GLU 241 HB3 -0.17 0.05 0.05 -0.04 1.99 1.88 1ycfB1 GLU 241 HG2 -0.13 -0.02 -0.04 -0.04 2.34 2.11 1ycfB1 GLU 241 HG3 -0.09 -0.01 0.03 -0.04 2.34 2.23 1ycfB1 ALA 242 H -0.30 0.32 -0.25 -0.55 8.40 7.61 1ycfB1 ALA 242 HA -0.71 0.04 0.42 -0.75 4.34 3.33 1ycfB1 ALA 242 HB3 -1.02 0.02 0.12 -0.04 1.41 0.49 1ycfB1 TYR 243 H 0.07 0.72 -0.09 -0.55 8.29 8.44 1ycfB1 TYR 243 HA 0.12 -0.01 0.35 -0.75 4.56 4.26 1ycfB1 TYR 243 HB2 0.22 0.20 0.19 -0.04 3.06 3.63 1ycfB1 TYR 243 HB3 0.19 -0.01 -0.06 -0.04 2.98 3.06 1ycfB1 TYR 243 HD2 0.10 0.02 0.02 -0.04 7.15 7.25 1ycfB1 TYR 243 HE2 0.12 -0.01 0.00 -0.04 6.85 6.92 1ycfB1 ALA 244 H 0.03 0.47 -0.36 -0.55 8.40 8.00 1ycfB1 ALA 244 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 1ycfB1 ALA 244 HB3 -0.02 0.06 0.12 -0.04 1.41 1.52 1ycfB1 ARG 245 H -0.20 0.58 -0.09 -0.55 8.46 8.19 1ycfB1 ARG 245 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 1ycfB1 ARG 245 HB2 -0.20 -0.02 0.13 -0.04 1.90 1.77 1ycfB1 ARG 245 HB3 -0.46 0.08 0.23 -0.04 1.80 1.61 1ycfB1 ARG 245 HG2 -0.08 0.03 -0.21 -0.04 1.67 1.37 1ycfB1 ARG 245 HG3 -0.07 -0.04 0.04 -0.04 1.67 1.56 1ycfB1 ARG 245 HD2 -0.22 -0.02 -0.03 -0.04 3.22 2.91 1ycfB1 ARG 245 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 1ycfB1 TRP 246 H -0.29 0.77 0.04 -0.55 7.97 7.95 1ycfB1 TRP 246 HA -0.17 0.05 0.45 -0.75 4.62 4.20 1ycfB1 TRP 246 HB2 -0.85 0.00 0.08 -0.04 3.23 2.43 1ycfB1 TRP 246 HB3 -0.81 0.01 -0.03 -0.04 3.23 2.36 1ycfB1 TRP 246 HD1 -0.14 0.07 -0.08 -0.04 7.22 7.03 1ycfB1 TRP 246 HE1 -0.06 -0.03 -0.06 -0.04 10.20 10.00 1ycfB1 TRP 246 HE3 -0.88 0.02 -0.13 -0.04 7.59 6.55 1ycfB1 TRP 246 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 1ycfB1 TRP 246 HZ3 0.14 -0.01 -0.14 -0.04 7.13 7.07 1ycfB1 TRP 246 HH2 0.11 -0.02 -0.16 -0.04 7.19 7.08 1ycfB1 ALA 247 H 0.06 0.67 -0.14 -0.55 8.40 8.44 1ycfB1 ALA 247 HA 0.22 0.00 0.45 -0.75 4.34 4.26 1ycfB1 ALA 247 HB3 0.17 0.01 0.11 -0.04 1.41 1.66 1ycfB1 GLU 248 H 0.05 0.38 -0.14 -0.55 8.60 8.35 1ycfB1 GLU 248 HA 0.05 -0.03 0.46 -0.75 4.29 4.01 1ycfB1 GLU 248 HB2 0.02 0.06 0.20 -0.04 2.09 2.32 1ycfB1 GLU 248 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 1ycfB1 GLU 248 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1ycfB1 GLU 248 HG3 0.02 0.26 0.12 -0.04 2.34 2.71 1ycfB1 GLY 249 H 0.06 0.35 -0.16 -0.55 8.43 8.14 1ycfB1 GLY 249 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 1ycfB1 GLY 249 HA3 0.05 0.17 0.38 -0.51 4.01 4.10 1ycfB1 GLN 250 H 0.03 0.02 -0.03 -0.55 8.47 7.95 1ycfB1 GLN 250 HA 0.02 0.06 0.41 -0.75 4.36 4.09 1ycfB1 GLN 250 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 1ycfB1 GLN 250 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1ycfB1 GLN 250 HG2 0.01 0.08 -0.01 -0.04 2.40 2.45 1ycfB1 GLN 250 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1ycfB1 GLN 250 HE21 0.00 -0.09 0.01 -0.04 6.97 6.85 1ycfB1 GLN 250 HE22 0.01 0.08 -0.01 -0.04 7.69 7.73 1ycfB1 GLY 251 H 0.05 -0.11 -0.21 -0.55 8.43 7.61 1ycfB1 GLY 251 HA2 0.05 0.08 0.30 -0.51 4.01 3.94 1ycfB1 GLY 251 HA3 0.03 0.22 0.44 -0.51 4.01 4.19 1ycfB1 LYS 252 H 0.03 0.56 0.38 -0.55 8.42 8.84 1ycfB1 LYS 252 HA 0.02 0.13 0.79 -0.75 4.32 4.50 1ycfB1 LYS 252 HB2 0.04 -0.00 -0.04 -0.04 1.87 1.82 1ycfB1 LYS 252 HB3 0.03 -0.08 0.01 -0.04 1.79 1.71 1ycfB1 LYS 252 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1ycfB1 LYS 252 HG3 0.06 0.03 -0.30 -0.04 1.46 1.21 1ycfB1 LYS 252 HD2 0.06 -0.02 -0.09 -0.04 1.69 1.60 1ycfB1 LYS 252 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 1ycfB1 LYS 252 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.94 1ycfB1 LYS 252 HE3 0.09 0.04 -0.07 -0.04 2.99 3.00 1ycfB1 ALA 253 H 0.01 0.11 0.09 -0.55 8.40 8.06 1ycfB1 ALA 253 HA 0.00 0.20 0.45 -0.75 4.34 4.24 1ycfB1 ALA 253 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 1ycfB1 LYS 254 H 0.01 0.88 0.14 -0.55 8.42 8.90 1ycfB1 LYS 254 HA 0.00 0.18 0.87 -0.75 4.32 4.62 1ycfB1 LYS 254 HB2 0.02 -0.06 -0.22 -0.04 1.87 1.57 1ycfB1 LYS 254 HB3 0.03 0.04 -0.09 -0.04 1.79 1.73 1ycfB1 LYS 254 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.25 1ycfB1 LYS 254 HG3 0.02 -0.08 -0.18 -0.04 1.46 1.17 1ycfB1 LYS 254 HD2 0.04 0.06 -0.18 -0.04 1.69 1.58 1ycfB1 LYS 254 HD3 0.04 -0.09 -0.18 -0.04 1.68 1.42 1ycfB1 LYS 254 HE2 0.04 -0.07 -0.12 -0.04 2.99 2.80 1ycfB1 LYS 254 HE3 0.04 0.04 -0.20 -0.04 2.99 2.83 1ycfB1 ALA 255 H 0.00 0.49 0.19 -0.55 8.40 8.53 1ycfB1 ALA 255 HA 0.02 0.20 0.97 -0.75 4.34 4.77 1ycfB1 ALA 255 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1ycfB1 VAL 256 H 0.05 0.66 0.29 -0.55 8.24 8.69 1ycfB1 VAL 256 HA 0.07 0.12 1.00 -0.75 4.13 4.57 1ycfB1 VAL 256 HB 0.10 0.08 0.17 -0.04 2.12 2.43 1ycfB1 VAL 256 HG13 0.31 -0.02 -0.16 -0.04 0.97 1.05 1ycfB1 VAL 256 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.82 1ycfB1 ILE 257 H 0.10 0.68 0.34 -0.55 8.25 8.82 1ycfB1 ILE 257 HA 0.17 0.31 1.12 -0.75 4.18 5.02 1ycfB1 ILE 257 HB 0.08 -0.07 0.19 -0.04 1.89 2.05 1ycfB1 ILE 257 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 1ycfB1 ILE 257 HG13 0.02 0.02 -0.42 -0.04 1.21 0.79 1ycfB1 ILE 257 HG23 0.21 -0.02 -0.18 -0.04 0.93 0.90 1ycfB1 ILE 257 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.60 1ycfB1 ALA 258 H 0.19 0.47 0.26 -0.55 8.40 8.78 1ycfB1 ALA 258 HA 0.28 0.22 1.01 -0.75 4.34 5.10 1ycfB1 ALA 258 HB3 0.09 -0.01 0.08 -0.04 1.41 1.52 1ycfB1 TYR 259 H 0.02 0.46 0.48 -0.55 8.29 8.70 1ycfB1 TYR 259 HA -0.05 0.22 0.67 -0.75 4.56 4.65 1ycfB1 TYR 259 HB2 -0.03 -0.08 0.09 -0.04 3.06 3.00 1ycfB1 TYR 259 HB3 0.17 0.17 -0.44 -0.04 2.98 2.84 1ycfB1 TYR 259 HD2 0.10 0.05 -0.33 -0.04 7.15 6.94 1ycfB1 TYR 259 HE2 0.07 -0.06 -0.29 -0.04 6.85 6.52 1ycfB1 ASP 260 H 0.10 0.44 0.21 -0.55 8.40 8.61 1ycfB1 ASP 260 HA -0.50 0.06 0.35 -0.75 4.63 3.79 1ycfB1 ASP 260 HB2 -0.18 0.09 -0.16 -0.04 2.71 2.42 1ycfB1 ASP 260 HB3 -0.11 -0.03 -0.03 -0.04 2.70 2.50 1ycfB1 THR 261 H -0.06 0.38 0.20 -0.55 8.28 8.25 1ycfB1 THR 261 HA 0.01 0.14 0.75 -0.75 4.39 4.54 1ycfB1 THR 261 HB 0.16 0.03 -0.06 -0.04 4.32 4.41 1ycfB1 THR 261 HG23 0.26 0.04 -0.18 -0.04 1.22 1.31 1ycfB1 MET 262 H -0.07 -0.01 0.22 -0.55 8.47 8.07 1ycfB1 MET 262 HA -0.39 0.28 0.86 -0.75 4.52 4.52 1ycfB1 MET 262 HB2 -0.37 -0.06 0.13 -0.04 2.15 1.81 1ycfB1 MET 262 HB3 -0.74 0.12 0.08 -0.04 2.03 1.44 1ycfB1 MET 262 HG2 -0.20 0.09 -0.06 -0.04 2.63 2.42 1ycfB1 MET 262 HG3 -0.12 -0.14 -0.02 -0.04 2.56 2.24 1ycfB1 MET 262 HE3 -0.08 0.03 0.01 -0.04 2.10 2.01 1ycfB1 TRP 263 H 0.07 -0.13 0.17 -0.55 7.97 7.52 1ycfB1 TRP 263 HA 0.05 0.39 0.98 -0.75 4.62 5.28 1ycfB1 TRP 263 HB2 0.08 -0.08 0.13 -0.04 3.23 3.31 1ycfB1 TRP 263 HB3 0.06 0.10 0.23 -0.04 3.23 3.57 1ycfB1 TRP 263 HD1 0.10 -0.05 -0.00 -0.04 7.22 7.23 1ycfB1 TRP 263 HE1 0.08 0.01 -0.01 -0.04 10.20 10.24 1ycfB1 TRP 263 HE3 0.03 -0.03 0.13 -0.04 7.59 7.68 1ycfB1 TRP 263 HZ2 0.04 -0.00 0.01 -0.04 7.44 7.45 1ycfB1 TRP 263 HZ3 0.02 0.01 0.04 -0.04 7.13 7.17 1ycfB1 TRP 263 HH2 0.03 0.02 0.02 -0.04 7.19 7.21 1ycfB1 LEU 264 H 0.13 0.00 -0.11 -0.55 8.37 7.84 1ycfB1 LEU 264 HA 0.14 -0.04 0.29 -0.75 4.35 3.98 1ycfB1 LEU 264 HB2 0.16 0.40 0.18 -0.04 1.64 2.34 1ycfB1 LEU 264 HB3 0.11 -0.02 0.08 -0.04 1.64 1.77 1ycfB1 LEU 264 HG 0.16 -0.09 -0.46 -0.04 1.64 1.20 1ycfB1 LEU 264 HD13 0.13 0.04 -0.10 -0.04 0.93 0.96 1ycfB1 LEU 264 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 1ycfB1 SER 265 H 0.18 0.15 -0.30 -0.55 8.46 7.94 1ycfB1 SER 265 HA 0.10 0.17 0.43 -0.75 4.49 4.44 1ycfB1 SER 265 HB2 0.13 -0.16 0.06 -0.04 3.95 3.93 1ycfB1 SER 265 HB3 0.08 0.01 -0.11 -0.04 3.93 3.88 1ycfB1 THR 266 H 0.12 -0.02 -0.16 -0.55 8.28 7.68 1ycfB1 THR 266 HA 0.16 0.15 0.30 -0.75 4.39 4.25 1ycfB1 THR 266 HB 0.18 0.01 -0.08 -0.04 4.32 4.38 1ycfB1 THR 266 HG23 0.14 0.05 -0.16 -0.04 1.22 1.21 1ycfB1 GLU 267 H 0.13 -0.05 -0.58 -0.55 8.60 7.54 1ycfB1 GLU 267 HA -0.30 0.11 0.29 -0.75 4.29 3.64 1ycfB1 GLU 267 HB2 0.23 -0.15 -0.02 -0.04 2.09 2.11 1ycfB1 GLU 267 HB3 0.09 0.21 0.09 -0.04 1.99 2.33 1ycfB1 GLU 267 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1ycfB1 GLU 267 HG3 0.19 0.01 -0.07 -0.04 2.34 2.42 1ycfB1 LYS 268 H 0.05 0.51 -0.11 -0.55 8.42 8.32 1ycfB1 LYS 268 HA 0.03 0.05 0.36 -0.75 4.32 4.01 1ycfB1 LYS 268 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 1ycfB1 LYS 268 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1ycfB1 LYS 268 HG2 0.04 -0.04 0.07 -0.04 1.46 1.49 1ycfB1 LYS 268 HG3 0.06 0.02 0.09 -0.04 1.46 1.59 1ycfB1 LYS 268 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1ycfB1 LYS 268 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 1ycfB1 LYS 268 HE2 0.03 0.02 -0.02 -0.04 2.99 2.99 1ycfB1 LYS 268 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 1ycfB1 MET 269 H 0.03 0.37 -0.30 -0.55 8.47 8.02 1ycfB1 MET 269 HA -0.06 -0.00 0.28 -0.75 4.52 3.98 1ycfB1 MET 269 HB2 0.12 0.10 0.01 -0.04 2.15 2.34 1ycfB1 MET 269 HB3 -0.12 0.05 -0.09 -0.04 2.03 1.83 1ycfB1 MET 269 HG2 0.02 -0.04 -0.08 -0.04 2.63 2.48 1ycfB1 MET 269 HG3 0.06 0.08 -0.05 -0.04 2.56 2.61 1ycfB1 MET 269 HE3 0.08 -0.04 -0.41 -0.04 2.10 1.69 1ycfB1 ALA 270 H -0.12 0.24 -0.68 -0.55 8.40 7.30 1ycfB1 ALA 270 HA -0.46 0.06 0.35 -0.75 4.34 3.53 1ycfB1 ALA 270 HB3 -0.40 0.05 0.00 -0.04 1.41 1.03 1ycfB1 HIS 271 H -0.01 0.43 -0.05 -0.55 8.41 8.24 1ycfB1 HIS 271 HA -0.08 0.04 0.36 -0.75 4.63 4.20 1ycfB1 HIS 271 HB2 -0.05 -0.02 0.06 -0.04 3.26 3.22 1ycfB1 HIS 271 HB3 -0.04 0.06 0.14 -0.04 3.20 3.32 1ycfB1 HIS 271 HD2 -0.00 -0.02 -0.11 -0.04 6.97 6.79 1ycfB1 HIS 271 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 1ycfB1 ALA 272 H -0.02 0.59 -0.11 -0.55 8.40 8.31 1ycfB1 ALA 272 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 1ycfB1 ALA 272 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1ycfB1 LEU 273 H -0.22 0.46 -0.35 -0.55 8.37 7.72 1ycfB1 LEU 273 HA -0.20 0.15 0.36 -0.75 4.35 3.90 1ycfB1 LEU 273 HB2 -0.34 0.09 0.08 -0.04 1.64 1.43 1ycfB1 LEU 273 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.28 1ycfB1 LEU 273 HG -0.35 0.02 0.02 -0.04 1.64 1.29 1ycfB1 LEU 273 HD13 -0.98 -0.03 -0.16 -0.04 0.93 -0.28 1ycfB1 LEU 273 HD23 -0.19 0.07 -0.00 -0.04 0.89 0.73 1ycfB1 MET 274 H -0.19 0.49 -0.20 -0.55 8.47 8.02 1ycfB1 MET 274 HA -0.13 0.08 0.40 -0.75 4.52 4.11 1ycfB1 MET 274 HB2 -0.10 -0.00 0.02 -0.04 2.15 2.03 1ycfB1 MET 274 HB3 -0.15 0.05 0.11 -0.04 2.03 2.00 1ycfB1 MET 274 HG2 -0.09 -0.01 -0.29 -0.04 2.63 2.20 1ycfB1 MET 274 HG3 -0.07 0.01 -0.07 -0.04 2.56 2.39 1ycfB1 MET 274 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 1ycfB1 ASP 275 H -0.27 0.78 -0.06 -0.55 8.40 8.30 1ycfB1 ASP 275 HA -0.14 0.00 0.38 -0.75 4.63 4.13 1ycfB1 ASP 275 HB2 -0.16 0.06 0.12 -0.04 2.71 2.69 1ycfB1 ASP 275 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.64 1ycfB1 GLY 276 H -0.24 0.52 -0.17 -0.55 8.43 8.00 1ycfB1 GLY 276 HA2 -0.98 -0.03 0.35 -0.51 4.01 2.84 1ycfB1 GLY 276 HA3 -0.82 0.24 0.36 -0.51 4.01 3.28 1ycfB1 LEU 277 H -0.21 0.48 -0.26 -0.55 8.37 7.83 1ycfB1 LEU 277 HA -0.13 0.13 0.26 -0.75 4.35 3.86 1ycfB1 LEU 277 HB2 -0.12 0.01 0.16 -0.04 1.64 1.65 1ycfB1 LEU 277 HB3 -0.08 0.04 -0.16 -0.04 1.64 1.40 1ycfB1 LEU 277 HG -0.12 -0.08 0.05 -0.04 1.64 1.45 1ycfB1 LEU 277 HD13 -0.07 -0.03 -0.21 -0.04 0.93 0.57 1ycfB1 LEU 277 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 1ycfB1 VAL 278 H -0.10 0.66 -0.13 -0.55 8.24 8.11 1ycfB1 VAL 278 HA -0.04 0.33 0.46 -0.75 4.13 4.12 1ycfB1 VAL 278 HB -0.04 0.03 0.09 -0.04 2.12 2.16 1ycfB1 VAL 278 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.87 1ycfB1 VAL 278 HG23 -0.06 0.15 0.03 -0.04 0.95 1.04 1ycfB1 ALA 279 H -0.08 0.42 -0.32 -0.55 8.40 7.88 1ycfB1 ALA 279 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 1ycfB1 ALA 279 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1ycfB1 GLY 280 H -0.08 0.39 -0.36 -0.55 8.43 7.84 1ycfB1 GLY 280 HA2 -0.03 0.00 0.47 -0.51 4.01 3.94 1ycfB1 GLY 280 HA3 -0.06 -0.00 0.31 -0.51 4.01 3.75 1ycfB1 GLY 281 H -0.02 0.27 -0.96 -0.55 8.43 7.16 1ycfB1 GLY 281 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.72 1ycfB1 GLY 281 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 1ycfB1 CYS 282 H -0.03 0.27 0.01 -0.55 8.50 8.20 1ycfB1 CYS 282 HA -0.01 0.25 0.89 -0.75 4.58 4.96 1ycfB1 CYS 282 HB2 -0.03 0.04 -0.27 -0.04 2.97 2.67 1ycfB1 CYS 282 HB3 -0.04 -0.04 -0.14 -0.04 2.97 2.70 1ycfB1 GLU 283 H -0.01 0.47 0.28 -0.55 8.60 8.80 1ycfB1 GLU 283 HA -0.01 0.05 0.57 -0.75 4.29 4.13 1ycfB1 GLU 283 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1ycfB1 GLU 283 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 1ycfB1 GLU 283 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.07 1ycfB1 GLU 283 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1ycfB1 VAL 284 H -0.03 0.17 0.18 -0.55 8.24 8.02 1ycfB1 VAL 284 HA -0.02 0.34 0.99 -0.75 4.13 4.68 1ycfB1 VAL 284 HB -0.04 -0.08 -0.00 -0.04 2.12 1.96 1ycfB1 VAL 284 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1ycfB1 VAL 284 HG23 -0.05 0.05 -0.37 -0.04 0.95 0.54 1ycfB1 LYS 285 H -0.04 0.63 0.30 -0.55 8.42 8.75 1ycfB1 LYS 285 HA -0.20 0.11 0.83 -0.75 4.32 4.31 1ycfB1 LYS 285 HB2 -0.04 -0.03 0.12 -0.04 1.87 1.89 1ycfB1 LYS 285 HB3 -0.51 -0.02 -0.03 -0.04 1.79 1.18 1ycfB1 LYS 285 HG2 -0.02 -0.03 -0.29 -0.04 1.46 1.07 1ycfB1 LYS 285 HG3 0.05 0.05 -0.10 -0.04 1.46 1.43 1ycfB1 LYS 285 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.53 1ycfB1 LYS 285 HD3 -0.10 0.04 -0.01 -0.04 1.68 1.57 1ycfB1 LYS 285 HE2 0.00 0.01 -0.12 -0.04 2.99 2.83 1ycfB1 LYS 285 HE3 0.04 0.04 -0.09 -0.04 2.99 2.94 1ycfB1 LEU 286 H -0.26 0.20 0.08 -0.55 8.37 7.85 1ycfB1 LEU 286 HA -0.01 0.26 0.97 -0.75 4.35 4.81 1ycfB1 LEU 286 HB2 -0.03 0.03 -0.07 -0.04 1.64 1.52 1ycfB1 LEU 286 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.67 1ycfB1 LEU 286 HG 0.03 -0.01 -0.11 -0.04 1.64 1.51 1ycfB1 LEU 286 HD13 0.17 -0.03 -0.21 -0.04 0.93 0.82 1ycfB1 LEU 286 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 1ycfB1 PHE 287 H 0.22 0.83 0.30 -0.55 8.34 9.14 1ycfB1 PHE 287 HA 0.05 0.18 1.00 -0.75 4.62 5.10 1ycfB1 PHE 287 HB2 0.05 0.01 0.12 -0.04 3.15 3.29 1ycfB1 PHE 287 HB3 0.00 -0.05 -0.15 -0.04 3.06 2.82 1ycfB1 PHE 287 HD2 0.02 0.01 -0.13 -0.04 7.28 7.15 1ycfB1 PHE 287 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 1ycfB1 PHE 287 HZ 0.01 0.06 -0.12 -0.04 7.32 7.23 1ycfB1 LYS 288 H 0.10 0.26 0.03 -0.55 8.42 8.25 1ycfB1 LYS 288 HA -0.68 0.17 0.67 -0.75 4.32 3.73 1ycfB1 LYS 288 HB2 -0.07 0.03 0.02 -0.04 1.87 1.82 1ycfB1 LYS 288 HB3 -0.05 0.04 0.16 -0.04 1.79 1.90 1ycfB1 LYS 288 HG2 -0.22 -0.10 -0.07 -0.04 1.46 1.02 1ycfB1 LYS 288 HG3 -0.40 -0.07 0.00 -0.04 1.46 0.95 1ycfB1 LYS 288 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.68 1ycfB1 LYS 288 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.56 1ycfB1 LYS 288 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1ycfB1 LYS 288 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1ycfB1 LEU 289 H -0.19 0.55 0.29 -0.55 8.37 8.47 1ycfB1 LEU 289 HA -0.06 0.02 0.31 -0.75 4.35 3.87 1ycfB1 LEU 289 HB2 -0.12 -0.07 0.05 -0.04 1.64 1.46 1ycfB1 LEU 289 HB3 -0.08 0.12 0.00 -0.04 1.64 1.64 1ycfB1 LEU 289 HG -0.06 -0.01 0.18 -0.04 1.64 1.71 1ycfB1 LEU 289 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 1ycfB1 LEU 289 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 1ycfB1 SER 290 H -0.12 0.06 -0.14 -0.55 8.46 7.71 1ycfB1 SER 290 HA -0.06 0.13 0.46 -0.75 4.49 4.27 1ycfB1 SER 290 HB2 -0.06 0.04 0.19 -0.04 3.95 4.08 1ycfB1 SER 290 HB3 -0.08 -0.09 0.12 -0.04 3.93 3.84 1ycfB1 VAL 291 H -0.04 0.37 -0.52 -0.55 8.24 7.50 1ycfB1 VAL 291 HA -0.01 0.16 0.70 -0.75 4.13 4.23 1ycfB1 VAL 291 HB 0.00 -0.02 0.20 -0.04 2.12 2.27 1ycfB1 VAL 291 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 1ycfB1 VAL 291 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.85 1ycfB1 SER 292 H -0.02 0.48 0.12 -0.55 8.46 8.50 1ycfB1 SER 292 HA 0.04 0.17 0.90 -0.75 4.49 4.85 1ycfB1 SER 292 HB2 -0.05 -0.01 -0.17 -0.04 3.95 3.67 1ycfB1 SER 292 HB3 0.06 -0.00 -0.02 -0.04 3.93 3.92 1ycfB1 ASP 293 H -0.03 0.17 0.11 -0.55 8.40 8.11 1ycfB1 ASP 293 HA -0.00 0.16 0.61 -0.75 4.63 4.64 1ycfB1 ASP 293 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 1ycfB1 ASP 293 HB3 -0.01 -0.20 0.21 -0.04 2.70 2.66 1ycfB1 ARG 294 H -0.06 0.30 0.24 -0.55 8.46 8.39 1ycfB1 ARG 294 HA -0.16 0.05 0.33 -0.75 4.34 3.81 1ycfB1 ARG 294 HB2 -0.08 0.05 0.09 -0.04 1.90 1.93 1ycfB1 ARG 294 HB3 -0.09 0.05 0.03 -0.04 1.80 1.75 1ycfB1 ARG 294 HG2 -0.07 0.01 0.09 -0.04 1.67 1.65 1ycfB1 ARG 294 HG3 -0.05 0.02 0.18 -0.04 1.67 1.78 1ycfB1 ARG 294 HD2 -0.05 -0.10 -0.07 -0.04 3.22 2.96 1ycfB1 ARG 294 HD3 -0.05 0.02 0.04 -0.04 3.22 3.19 1ycfB1 ASN 295 H -0.12 0.09 -0.18 -0.55 8.53 7.77 1ycfB1 ASN 295 HA -0.19 0.16 0.39 -0.75 4.76 4.37 1ycfB1 ASN 295 HB2 -0.25 -0.07 0.11 -0.04 2.88 2.62 1ycfB1 ASN 295 HB3 -0.51 0.09 0.05 -0.04 2.79 2.38 1ycfB1 ASN 295 HD21 -0.03 0.73 0.31 -0.04 7.03 8.00 1ycfB1 ASN 295 HD22 -0.08 -0.12 0.17 -0.04 7.74 7.67 1ycfB1 ASP 296 H -0.13 0.14 -0.25 -0.55 8.40 7.61 1ycfB1 ASP 296 HA -0.09 0.12 0.59 -0.75 4.63 4.49 1ycfB1 ASP 296 HB2 -0.07 -0.01 0.15 -0.04 2.71 2.75 1ycfB1 ASP 296 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 1ycfB1 VAL 297 H -0.33 0.53 -0.11 -0.55 8.24 7.78 1ycfB1 VAL 297 HA -0.88 0.01 0.35 -0.75 4.13 2.85 1ycfB1 VAL 297 HB -0.31 0.16 0.14 -0.04 2.12 2.07 1ycfB1 VAL 297 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.54 1ycfB1 VAL 297 HG23 -1.04 0.01 -0.13 -0.04 0.95 -0.25 1ycfB1 ILE 298 H -0.17 0.53 -0.14 -0.55 8.25 7.92 1ycfB1 ILE 298 HA -0.08 0.05 0.35 -0.75 4.18 3.75 1ycfB1 ILE 298 HB -0.12 0.01 0.08 -0.04 1.89 1.82 1ycfB1 ILE 298 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.35 1ycfB1 ILE 298 HG13 -0.06 0.06 -0.04 -0.04 1.21 1.13 1ycfB1 ILE 298 HG23 -0.08 0.02 -0.36 -0.04 0.93 0.47 1ycfB1 ILE 298 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1ycfB1 LYS 299 H -0.11 0.31 -0.29 -0.55 8.42 7.78 1ycfB1 LYS 299 HA -0.11 0.04 0.32 -0.75 4.32 3.82 1ycfB1 LYS 299 HB2 -0.07 0.01 0.15 -0.04 1.87 1.91 1ycfB1 LYS 299 HB3 -0.05 0.09 0.14 -0.04 1.79 1.93 1ycfB1 LYS 299 HG2 -0.03 0.01 -0.34 -0.04 1.46 1.07 1ycfB1 LYS 299 HG3 -0.11 -0.00 -0.23 -0.04 1.46 1.08 1ycfB1 LYS 299 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1ycfB1 LYS 299 HD3 0.00 -0.09 0.03 -0.04 1.68 1.59 1ycfB1 LYS 299 HE2 0.05 -0.07 -0.04 -0.04 2.99 2.89 1ycfB1 LYS 299 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 1ycfB1 GLU 300 H -0.02 0.39 -0.39 -0.55 8.60 8.03 1ycfB1 GLU 300 HA 0.05 0.00 0.41 -0.75 4.29 4.01 1ycfB1 GLU 300 HB2 0.20 0.14 0.14 -0.04 2.09 2.53 1ycfB1 GLU 300 HB3 0.22 -0.06 -0.05 -0.04 1.99 2.06 1ycfB1 GLU 300 HG2 0.20 0.06 -0.01 -0.04 2.34 2.55 1ycfB1 GLU 300 HG3 0.43 -0.09 -0.04 -0.04 2.34 2.59 1ycfB1 ILE 301 H -0.01 0.38 -0.22 -0.55 8.25 7.86 1ycfB1 ILE 301 HA 0.03 -0.04 0.41 -0.75 4.18 3.83 1ycfB1 ILE 301 HB -0.03 0.14 0.14 -0.04 1.89 2.10 1ycfB1 ILE 301 HG12 0.04 -0.04 0.00 -0.04 1.49 1.46 1ycfB1 ILE 301 HG13 0.03 0.07 0.01 -0.04 1.21 1.27 1ycfB1 ILE 301 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 1ycfB1 ILE 301 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 1ycfB1 LEU 302 H -0.06 0.34 -0.16 -0.55 8.37 7.94 1ycfB1 LEU 302 HA -0.05 0.08 0.33 -0.75 4.35 3.96 1ycfB1 LEU 302 HB2 -0.17 -0.05 0.11 -0.04 1.64 1.50 1ycfB1 LEU 302 HB3 -0.21 0.14 0.11 -0.04 1.64 1.64 1ycfB1 LEU 302 HG -0.37 -0.02 -0.28 -0.04 1.64 0.93 1ycfB1 LEU 302 HD13 -0.15 0.01 0.04 -0.04 0.93 0.79 1ycfB1 LEU 302 HD23 -1.26 -0.05 -0.01 -0.04 0.89 -0.47 1ycfB1 ASP 303 H -0.02 0.14 -0.49 -0.55 8.40 7.49 1ycfB1 ASP 303 HA 0.07 0.07 0.58 -0.75 4.63 4.61 1ycfB1 ASP 303 HB2 0.04 0.06 0.05 -0.04 2.71 2.82 1ycfB1 ASP 303 HB3 0.06 -0.07 -0.13 -0.04 2.70 2.52 1ycfB1 ALA 304 H 0.03 0.18 -0.01 -0.55 8.40 8.05 1ycfB1 ALA 304 HA 0.03 -0.04 0.59 -0.75 4.34 4.16 1ycfB1 ALA 304 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 1ycfB1 ARG 305 H 0.02 0.40 0.49 -0.55 8.46 8.81 1ycfB1 ARG 305 HA 0.02 0.34 0.91 -0.75 4.34 4.86 1ycfB1 ARG 305 HB2 0.01 -0.05 0.22 -0.04 1.90 2.04 1ycfB1 ARG 305 HB3 0.01 -0.07 0.23 -0.04 1.80 1.94 1ycfB1 ARG 305 HG2 0.02 0.20 0.09 -0.04 1.67 1.95 1ycfB1 ARG 305 HG3 0.02 -0.05 0.18 -0.04 1.67 1.78 1ycfB1 ARG 305 HD2 0.01 -0.06 -0.15 -0.04 3.22 2.99 1ycfB1 ARG 305 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1ycfB1 ALA 306 H 0.02 0.15 0.14 -0.55 8.40 8.16 1ycfB1 ALA 306 HA 0.02 0.55 1.04 -0.75 4.34 5.19 1ycfB1 ALA 306 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1ycfB1 VAL 307 H 0.03 0.59 0.40 -0.55 8.24 8.71 1ycfB1 VAL 307 HA 0.06 0.21 1.02 -0.75 4.13 4.66 1ycfB1 VAL 307 HB 0.03 -0.00 0.04 -0.04 2.12 2.14 1ycfB1 VAL 307 HG13 0.04 -0.04 -0.17 -0.04 0.97 0.76 1ycfB1 VAL 307 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1ycfB1 LEU 308 H 0.10 0.69 0.36 -0.55 8.37 8.98 1ycfB1 LEU 308 HA 0.12 0.27 1.26 -0.75 4.35 5.25 1ycfB1 LEU 308 HB2 0.27 -0.09 0.01 -0.04 1.64 1.79 1ycfB1 LEU 308 HB3 0.19 -0.00 -0.02 -0.04 1.64 1.76 1ycfB1 LEU 308 HG 0.05 0.04 -0.14 -0.04 1.64 1.54 1ycfB1 LEU 308 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1ycfB1 LEU 308 HD23 0.03 -0.03 -0.34 -0.04 0.89 0.51 1ycfB1 VAL 309 H 0.08 0.45 0.34 -0.55 8.24 8.57 1ycfB1 VAL 309 HA 0.06 0.44 1.18 -0.75 4.13 5.05 1ycfB1 VAL 309 HB -0.03 -0.01 0.13 -0.04 2.12 2.16 1ycfB1 VAL 309 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 1ycfB1 VAL 309 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1ycfB1 GLY 310 H -0.16 0.42 0.45 -0.55 8.43 8.59 1ycfB1 GLY 310 HA2 -0.83 0.31 1.13 -0.51 4.01 4.11 1ycfB1 GLY 310 HA3 -1.68 -0.05 0.28 -0.51 4.01 2.05 1ycfB1 SER 311 H -0.29 0.56 0.44 -0.55 8.46 8.62 1ycfB1 SER 311 HA -0.05 0.16 0.66 -0.75 4.49 4.50 1ycfB1 SER 311 HB2 -0.09 0.14 0.11 -0.04 3.95 4.07 1ycfB1 SER 311 HB3 -0.10 -0.01 -0.05 -0.04 3.93 3.72 1ycfB1 PRO 312 HA -0.01 0.16 0.68 -0.51 4.44 4.76 1ycfB1 PRO 312 HB2 -0.02 0.13 0.03 -0.04 2.28 2.37 1ycfB1 PRO 312 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 1ycfB1 PRO 312 HG2 -0.01 -0.11 0.16 -0.04 2.03 2.02 1ycfB1 PRO 312 HG3 0.04 -0.10 0.21 -0.04 2.03 2.14 1ycfB1 PRO 312 HD2 -0.04 0.11 0.13 -0.04 3.68 3.83 1ycfB1 PRO 312 HD3 -0.01 0.45 0.36 -0.04 3.65 4.41 1ycfB1 THR 313 H -0.08 0.12 0.23 -0.55 8.28 8.00 1ycfB1 THR 313 HA -0.07 0.45 1.13 -0.75 4.39 5.15 1ycfB1 THR 313 HB -0.11 0.12 -0.15 -0.04 4.32 4.14 1ycfB1 THR 313 HG23 -0.08 0.05 -0.04 -0.04 1.22 1.11 1ycfB1 ILE 314 H -0.06 0.90 0.13 -0.55 8.25 8.67 1ycfB1 ILE 314 HA -0.04 0.08 0.85 -0.75 4.18 4.32 1ycfB1 ILE 314 HB -0.01 0.08 -0.10 -0.04 1.89 1.83 1ycfB1 ILE 314 HG12 -0.04 -0.14 -0.37 -0.04 1.49 0.89 1ycfB1 ILE 314 HG13 -0.04 0.26 -0.27 -0.04 1.21 1.12 1ycfB1 ILE 314 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 1ycfB1 ILE 314 HD13 -0.04 -0.06 0.06 -0.04 0.88 0.80 1ycfB1 ASN 315 H 0.04 0.14 0.11 -0.55 8.53 8.27 1ycfB1 ASN 315 HA 0.08 0.03 0.36 -0.75 4.76 4.48 1ycfB1 ASN 315 HB2 0.02 0.13 0.08 -0.04 2.88 3.07 1ycfB1 ASN 315 HB3 0.05 0.06 0.15 -0.04 2.79 3.00 1ycfB1 ASN 315 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 1ycfB1 ASN 315 HD22 0.02 0.08 -0.14 -0.04 7.74 7.66 1ycfB1 ASN 316 H -0.04 -0.04 -0.24 -0.55 8.53 7.66 1ycfB1 ASN 316 HA -0.07 0.02 0.17 -0.75 4.76 4.12 1ycfB1 ASN 316 HB2 0.01 0.17 -0.09 -0.04 2.88 2.92 1ycfB1 ASN 316 HB3 -0.02 0.03 0.19 -0.04 2.79 2.96 1ycfB1 ASN 316 HD21 0.12 -0.06 0.02 -0.04 7.03 7.06 1ycfB1 ASN 316 HD22 -0.00 0.17 0.06 -0.04 7.74 7.92 1ycfB1 ASP 317 H -0.04 0.56 -0.63 -0.55 8.40 7.74 1ycfB1 ASP 317 HA -0.04 0.15 0.76 -0.75 4.63 4.75 1ycfB1 ASP 317 HB2 -0.02 0.14 -0.05 -0.04 2.71 2.74 1ycfB1 ASP 317 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 1ycfB1 ILE 318 H -0.04 0.15 0.09 -0.55 8.25 7.90 1ycfB1 ILE 318 HA -0.06 0.12 0.50 -0.75 4.18 3.99 1ycfB1 ILE 318 HB -0.04 0.03 0.04 -0.04 1.89 1.88 1ycfB1 ILE 318 HG12 -0.06 0.01 0.02 -0.04 1.49 1.42 1ycfB1 ILE 318 HG13 -0.05 -0.06 0.05 -0.04 1.21 1.11 1ycfB1 ILE 318 HG23 -0.05 -0.06 -0.28 -0.04 0.93 0.50 1ycfB1 ILE 318 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.71 1ycfB1 LEU 319 H -0.06 0.17 0.10 -0.55 8.37 8.04 1ycfB1 LEU 319 HA -0.05 0.17 0.60 -0.75 4.35 4.33 1ycfB1 LEU 319 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 1ycfB1 LEU 319 HB3 -0.06 -0.06 0.15 -0.04 1.64 1.63 1ycfB1 LEU 319 HG -0.07 -0.00 -0.05 -0.04 1.64 1.48 1ycfB1 LEU 319 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1ycfB1 LEU 319 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 1ycfB1 PRO 320 HA -0.04 0.06 0.33 -0.51 4.44 4.29 1ycfB1 PRO 320 HB2 -0.04 -0.00 0.05 -0.04 2.28 2.25 1ycfB1 PRO 320 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 1ycfB1 PRO 320 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 1ycfB1 PRO 320 HG3 -0.03 0.10 0.08 -0.04 2.03 2.13 1ycfB1 PRO 320 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 1ycfB1 PRO 320 HD3 -0.03 0.37 0.31 -0.04 3.65 4.25 1ycfB1 VAL 321 H -0.05 0.06 -0.35 -0.55 8.24 7.35 1ycfB1 VAL 321 HA -0.05 0.11 0.33 -0.75 4.13 3.77 1ycfB1 VAL 321 HB -0.08 -0.03 -0.08 -0.04 2.12 1.89 1ycfB1 VAL 321 HG13 -0.07 0.00 -0.03 -0.04 0.97 0.83 1ycfB1 VAL 321 HG23 -0.06 -0.00 0.01 -0.04 0.95 0.85 1ycfB1 VAL 322 H -0.06 0.72 -0.24 -0.55 8.24 8.11 1ycfB1 VAL 322 HA -0.06 0.10 0.62 -0.75 4.13 4.04 1ycfB1 VAL 322 HB -0.06 0.02 0.01 -0.04 2.12 2.06 1ycfB1 VAL 322 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.83 1ycfB1 VAL 322 HG23 -0.07 -0.02 -0.00 -0.04 0.95 0.82 1ycfB1 SER 323 H -0.04 0.37 -0.19 -0.55 8.46 8.05 1ycfB1 SER 323 HA -0.04 -0.01 0.33 -0.75 4.49 4.02 1ycfB1 SER 323 HB2 -0.03 0.19 0.16 -0.04 3.95 4.23 1ycfB1 SER 323 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.83 1ycfB1 PRO 324 HA -0.03 0.05 0.34 -0.51 4.44 4.29 1ycfB1 PRO 324 HB2 -0.05 0.01 0.03 -0.04 2.28 2.24 1ycfB1 PRO 324 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 1ycfB1 PRO 324 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1ycfB1 PRO 324 HG3 -0.04 0.02 0.04 -0.04 2.03 2.02 1ycfB1 PRO 324 HD2 -0.05 0.21 -0.33 -0.04 3.68 3.47 1ycfB1 PRO 324 HD3 -0.04 0.26 0.13 -0.04 3.65 3.96 1ycfB1 LEU 325 H -0.05 0.18 -0.28 -0.55 8.37 7.67 1ycfB1 LEU 325 HA -0.05 0.04 0.33 -0.75 4.35 3.91 1ycfB1 LEU 325 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1ycfB1 LEU 325 HB3 -0.04 0.08 0.06 -0.04 1.64 1.69 1ycfB1 LEU 325 HG -0.07 -0.06 -0.00 -0.04 1.64 1.46 1ycfB1 LEU 325 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1ycfB1 LEU 325 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 1ycfB1 LEU 326 H -0.04 0.38 -0.16 -0.55 8.37 8.01 1ycfB1 LEU 326 HA -0.03 0.06 0.36 -0.75 4.35 3.99 1ycfB1 LEU 326 HB2 -0.03 0.11 0.19 -0.04 1.64 1.87 1ycfB1 LEU 326 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1ycfB1 LEU 326 HG -0.04 0.09 0.03 -0.04 1.64 1.68 1ycfB1 LEU 326 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.69 1ycfB1 LEU 326 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 1ycfB1 ASP 327 H -0.03 0.51 0.03 -0.55 8.40 8.36 1ycfB1 ASP 327 HA -0.02 0.04 0.43 -0.75 4.63 4.32 1ycfB1 ASP 327 HB2 -0.03 0.05 0.04 -0.04 2.71 2.74 1ycfB1 ASP 327 HB3 -0.02 0.00 0.02 -0.04 2.70 2.66 1ycfB1 ASP 328 H -0.03 0.50 -0.33 -0.55 8.40 7.99 1ycfB1 ASP 328 HA -0.02 0.02 0.49 -0.75 4.63 4.36 1ycfB1 ASP 328 HB2 -0.03 0.03 0.09 -0.04 2.71 2.75 1ycfB1 ASP 328 HB3 -0.04 0.09 0.07 -0.04 2.70 2.78 1ycfB1 LEU 329 H -0.03 0.39 -0.20 -0.55 8.37 7.98 1ycfB1 LEU 329 HA -0.04 0.07 0.49 -0.75 4.35 4.12 1ycfB1 LEU 329 HB2 -0.03 0.12 0.20 -0.04 1.64 1.89 1ycfB1 LEU 329 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.57 1ycfB1 LEU 329 HG -0.03 0.07 0.00 -0.04 1.64 1.64 1ycfB1 LEU 329 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1ycfB1 LEU 329 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1ycfB1 VAL 330 H -0.03 0.34 -0.08 -0.55 8.24 7.92 1ycfB1 VAL 330 HA -0.03 0.09 0.33 -0.75 4.13 3.76 1ycfB1 VAL 330 HB -0.02 0.04 0.11 -0.04 2.12 2.20 1ycfB1 VAL 330 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1ycfB1 VAL 330 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.95 1ycfB1 GLY 331 H -0.03 0.26 -0.33 -0.55 8.43 7.78 1ycfB1 GLY 331 HA2 -0.04 0.07 0.55 -0.51 4.01 4.08 1ycfB1 GLY 331 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 1ycfB1 LEU 332 H -0.05 0.32 -0.16 -0.55 8.37 7.92 1ycfB1 LEU 332 HA -0.14 0.01 0.51 -0.75 4.35 3.98 1ycfB1 LEU 332 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 1ycfB1 LEU 332 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1ycfB1 LEU 332 HG -0.05 0.01 0.10 -0.04 1.64 1.65 1ycfB1 LEU 332 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1ycfB1 LEU 332 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.75 1ycfB1 ARG 333 H -0.06 0.36 -0.29 -0.55 8.46 7.91 1ycfB1 ARG 333 HA -0.04 0.21 0.36 -0.75 4.34 4.11 1ycfB1 ARG 333 HB2 -0.09 0.00 -0.30 -0.04 1.90 1.47 1ycfB1 ARG 333 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.69 1ycfB1 ARG 333 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1ycfB1 ARG 333 HG3 -0.05 0.25 -0.04 -0.04 1.67 1.79 1ycfB1 ARG 333 HD2 -0.04 -0.08 0.00 -0.04 3.22 3.06 1ycfB1 ARG 333 HD3 -0.03 -0.09 0.02 -0.04 3.22 3.09 1ycfB1 PRO 334 HA -0.02 0.01 0.35 -0.51 4.44 4.27 1ycfB1 PRO 334 HB2 -0.01 0.00 -0.08 -0.04 2.28 2.15 1ycfB1 PRO 334 HB3 -0.01 0.04 -0.09 -0.04 2.02 1.92 1ycfB1 PRO 334 HG2 -0.02 -0.09 -0.05 -0.04 2.03 1.83 1ycfB1 PRO 334 HG3 -0.03 -0.04 -0.06 -0.04 2.03 1.86 1ycfB1 PRO 334 HD2 -0.02 0.28 0.09 -0.04 3.68 3.99 1ycfB1 PRO 334 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 1ycfB1 LYS 335 H 0.01 0.13 0.22 -0.55 8.42 8.22 1ycfB1 LYS 335 HA 0.01 -0.07 0.44 -0.75 4.32 3.95 1ycfB1 LYS 335 HB2 0.03 -0.03 0.22 -0.04 1.87 2.04 1ycfB1 LYS 335 HB3 0.04 0.06 0.20 -0.04 1.79 2.05 1ycfB1 LYS 335 HG2 0.03 0.10 -0.19 -0.04 1.46 1.35 1ycfB1 LYS 335 HG3 0.02 -0.16 0.07 -0.04 1.46 1.36 1ycfB1 LYS 335 HD2 0.05 -0.17 0.08 -0.04 1.69 1.61 1ycfB1 LYS 335 HD3 0.05 0.21 -0.12 -0.04 1.68 1.79 1ycfB1 LYS 335 HE2 0.03 0.08 0.06 -0.04 2.99 3.13 1ycfB1 LYS 335 HE3 0.03 -0.17 0.04 -0.04 2.99 2.86 1ycfB1 ASN 336 H 0.01 0.01 0.24 -0.55 8.53 8.24 1ycfB1 ASN 336 HA 0.01 -0.12 0.49 -0.75 4.76 4.38 1ycfB1 ASN 336 HB2 0.02 -0.14 0.07 -0.04 2.88 2.78 1ycfB1 ASN 336 HB3 0.02 0.20 -0.23 -0.04 2.79 2.74 1ycfB1 ASN 336 HD21 0.02 -0.07 0.07 -0.04 7.03 7.01 1ycfB1 ASN 336 HD22 0.02 0.40 0.14 -0.04 7.74 8.26 1ycfB1 LYS 337 H 0.01 0.14 0.22 -0.55 8.42 8.23 1ycfB1 LYS 337 HA 0.01 0.27 0.76 -0.75 4.32 4.60 1ycfB1 LYS 337 HB2 0.01 -0.07 -0.15 -0.04 1.87 1.61 1ycfB1 LYS 337 HB3 0.01 -0.08 -0.16 -0.04 1.79 1.52 1ycfB1 LYS 337 HG2 0.01 0.51 -0.87 -0.04 1.46 1.08 1ycfB1 LYS 337 HG3 0.00 -0.07 -0.50 -0.04 1.46 0.85 1ycfB1 LYS 337 HD2 0.01 -0.26 -0.21 -0.04 1.69 1.19 1ycfB1 LYS 337 HD3 0.01 0.04 -0.12 -0.04 1.68 1.58 1ycfB1 LYS 337 HE2 0.00 -0.24 -0.18 -0.04 2.99 2.53 1ycfB1 LYS 337 HE3 0.01 0.20 -0.10 -0.04 2.99 3.05 1ycfB1 VAL 338 H 0.01 0.70 0.31 -0.55 8.24 8.71 1ycfB1 VAL 338 HA 0.01 0.22 0.99 -0.75 4.13 4.59 1ycfB1 VAL 338 HB 0.01 0.16 0.23 -0.04 2.12 2.48 1ycfB1 VAL 338 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 1ycfB1 VAL 338 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1ycfB1 GLY 339 H 0.01 0.50 0.16 -0.55 8.43 8.56 1ycfB1 GLY 339 HA2 0.03 0.01 0.69 -0.51 4.01 4.22 1ycfB1 GLY 339 HA3 0.03 0.15 0.34 -0.51 4.01 4.02 1ycfB1 LEU 340 H 0.07 0.48 0.37 -0.55 8.37 8.74 1ycfB1 LEU 340 HA 0.05 0.07 0.68 -0.75 4.35 4.40 1ycfB1 LEU 340 HB2 0.03 0.06 -0.18 -0.04 1.64 1.50 1ycfB1 LEU 340 HB3 0.07 -0.04 -0.07 -0.04 1.64 1.56 1ycfB1 LEU 340 HG 0.12 0.10 0.05 -0.04 1.64 1.86 1ycfB1 LEU 340 HD13 0.03 0.00 0.00 -0.04 0.93 0.93 1ycfB1 LEU 340 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1ycfB1 ALA 341 H 0.09 0.27 0.24 -0.55 8.40 8.45 1ycfB1 ALA 341 HA 0.05 0.41 1.03 -0.75 4.34 5.08 1ycfB1 ALA 341 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1ycfB1 PHE 342 H -0.28 0.45 0.38 -0.55 8.34 8.34 1ycfB1 PHE 342 HA 0.01 0.16 0.47 -0.75 4.62 4.51 1ycfB1 PHE 342 HB2 0.00 0.07 0.14 -0.04 3.15 3.32 1ycfB1 PHE 342 HB3 0.00 0.11 -0.22 -0.04 3.06 2.91 1ycfB1 PHE 342 HD2 -0.00 -0.03 -0.36 -0.04 7.28 6.84 1ycfB1 PHE 342 HE2 -0.03 0.09 -0.34 -0.04 7.38 7.06 1ycfB1 PHE 342 HZ -0.03 0.01 -0.23 -0.04 7.32 7.04 1ycfB1 GLY 343 H 0.21 0.55 0.29 -0.55 8.43 8.94 1ycfB1 GLY 343 HA2 0.07 -0.11 0.29 -0.51 4.01 3.75 1ycfB1 GLY 343 HA3 -0.04 0.38 0.65 -0.51 4.01 4.49 1ycfB1 ALA 344 H 0.03 0.01 0.12 -0.55 8.40 8.01 1ycfB1 ALA 344 HA -0.04 0.27 1.08 -0.75 4.34 4.89 1ycfB1 ALA 344 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1ycfB1 TYR 345 H -0.45 0.56 0.44 -0.55 8.29 8.29 1ycfB1 TYR 345 HA -0.31 0.00 0.58 -0.75 4.56 4.08 1ycfB1 TYR 345 HB2 -0.42 -0.22 0.13 -0.04 3.06 2.52 1ycfB1 TYR 345 HB3 -0.22 0.13 -0.11 -0.04 2.98 2.74 1ycfB1 TYR 345 HD2 -0.27 -0.17 -0.45 -0.04 7.15 6.22 1ycfB1 TYR 345 HE2 -0.12 0.10 -0.30 -0.04 6.85 6.48 1ycfB1 GLY 346 H -0.73 0.05 0.24 -0.55 8.43 7.44 1ycfB1 GLY 346 HA2 -2.21 0.17 0.99 -0.51 4.01 2.45 1ycfB1 GLY 346 HA3 -1.44 0.07 0.38 -0.51 4.01 2.52 1ycfB1 TRP 347 H -0.50 -0.19 0.06 -0.55 7.97 6.79 1ycfB1 TRP 347 HA -0.05 0.23 0.60 -0.75 4.62 4.65 1ycfB1 TRP 347 HB2 -0.00 0.09 0.03 -0.04 3.23 3.30 1ycfB1 TRP 347 HB3 -0.01 0.18 -0.05 -0.04 3.23 3.30 1ycfB1 TRP 347 HD1 -0.02 0.15 0.08 -0.04 7.22 7.39 1ycfB1 TRP 347 HE1 0.01 0.06 0.06 -0.04 10.20 10.30 1ycfB1 TRP 347 HE3 0.00 0.14 -0.24 -0.04 7.59 7.45 1ycfB1 TRP 347 HZ2 0.06 0.02 0.05 -0.04 7.44 7.53 1ycfB1 TRP 347 HZ3 0.45 0.05 0.03 -0.04 7.13 7.62 1ycfB1 TRP 347 HH2 0.15 0.04 0.05 -0.04 7.19 7.39 1ycfB1 GLY 348 H -0.45 0.01 0.19 -0.55 8.43 7.62 1ycfB1 GLY 348 HA2 -0.02 0.23 0.64 -0.51 4.01 4.35 1ycfB1 GLY 348 HA3 0.05 0.07 0.35 -0.51 4.01 3.98 1ycfB1 GLY 349 H -0.43 -0.13 0.12 -0.55 8.43 7.44 1ycfB1 GLY 349 HA2 -0.28 -0.07 0.30 -0.51 4.01 3.45 1ycfB1 GLY 349 HA3 -0.49 0.25 0.61 -0.51 4.01 3.87 1ycfB1 GLY 350 H -0.15 0.00 0.07 -0.55 8.43 7.80 1ycfB1 GLY 350 HA2 -0.09 0.09 0.28 -0.51 4.01 3.78 1ycfB1 GLY 350 HA3 -0.09 0.35 0.62 -0.51 4.01 4.38 1ycfB1 ALA 351 H -0.09 0.06 -0.09 -0.55 8.40 7.73 1ycfB1 ALA 351 HA -0.06 0.08 0.24 -0.75 4.34 3.85 1ycfB1 ALA 351 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.24 1ycfB1 GLN 352 H -0.06 -0.01 -0.16 -0.55 8.47 7.69 1ycfB1 GLN 352 HA -0.04 0.12 0.25 -0.75 4.36 3.94 1ycfB1 GLN 352 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.02 1ycfB1 GLN 352 HB3 -0.05 -0.02 -0.06 -0.04 2.02 1.85 1ycfB1 GLN 352 HG2 -0.00 0.08 -0.11 -0.04 2.40 2.33 1ycfB1 GLN 352 HG3 -0.01 0.03 -0.14 -0.04 2.39 2.22 1ycfB1 GLN 352 HE21 0.05 0.14 -0.69 -0.04 6.97 6.43 1ycfB1 GLN 352 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1ycfB1 LYS 353 H -0.05 0.07 -0.38 -0.55 8.42 7.51 1ycfB1 LYS 353 HA -0.03 0.12 0.41 -0.75 4.32 4.07 1ycfB1 LYS 353 HB2 -0.03 0.05 0.00 -0.04 1.87 1.86 1ycfB1 LYS 353 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.72 1ycfB1 LYS 353 HG2 -0.05 0.24 0.12 -0.04 1.46 1.72 1ycfB1 LYS 353 HG3 -0.04 0.04 -0.05 -0.04 1.46 1.37 1ycfB1 LYS 353 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1ycfB1 LYS 353 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1ycfB1 LYS 353 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1ycfB1 LYS 353 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1ycfB1 ILE 354 H -0.04 0.29 -0.12 -0.55 8.25 7.83 1ycfB1 ILE 354 HA -0.03 0.06 0.37 -0.75 4.18 3.83 1ycfB1 ILE 354 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1ycfB1 ILE 354 HG12 -0.03 -0.00 0.09 -0.04 1.49 1.51 1ycfB1 ILE 354 HG13 -0.04 0.36 0.24 -0.04 1.21 1.72 1ycfB1 ILE 354 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1ycfB1 ILE 354 HD13 -0.04 0.00 0.05 -0.04 0.88 0.86 1ycfB1 LEU 355 H -0.04 0.70 -0.09 -0.55 8.37 8.39 1ycfB1 LEU 355 HA -0.04 0.00 0.36 -0.75 4.35 3.92 1ycfB1 LEU 355 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 1ycfB1 LEU 355 HB3 -0.05 0.04 -0.03 -0.04 1.64 1.56 1ycfB1 LEU 355 HG -0.07 -0.02 -0.04 -0.04 1.64 1.47 1ycfB1 LEU 355 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1ycfB1 LEU 355 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1ycfB1 GLU 356 H -0.02 0.52 -0.15 -0.55 8.60 8.39 1ycfB1 GLU 356 HA -0.01 0.04 0.43 -0.75 4.29 4.00 1ycfB1 GLU 356 HB2 -0.01 0.06 0.16 -0.04 2.09 2.25 1ycfB1 GLU 356 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1ycfB1 GLU 356 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 1ycfB1 GLU 356 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.29 1ycfB1 GLU 357 H -0.02 0.52 -0.21 -0.55 8.60 8.35 1ycfB1 GLU 357 HA -0.01 0.06 0.52 -0.75 4.29 4.10 1ycfB1 GLU 357 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.07 1ycfB1 GLU 357 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 1ycfB1 GLU 357 HG2 -0.02 0.39 0.28 -0.04 2.34 2.95 1ycfB1 GLU 357 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1ycfB1 ARG 358 H -0.02 0.54 -0.04 -0.55 8.46 8.39 1ycfB1 ARG 358 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1ycfB1 ARG 358 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 1ycfB1 ARG 358 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.67 1ycfB1 ARG 358 HG2 -0.02 0.06 0.10 -0.04 1.67 1.77 1ycfB1 ARG 358 HG3 -0.03 -0.11 -0.06 -0.04 1.67 1.43 1ycfB1 ARG 358 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.10 1ycfB1 ARG 358 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1ycfB1 LEU 359 H -0.01 0.63 -0.07 -0.55 8.37 8.37 1ycfB1 LEU 359 HA -0.01 0.05 0.36 -0.75 4.35 4.00 1ycfB1 LEU 359 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1ycfB1 LEU 359 HB3 0.00 0.06 -0.09 -0.04 1.64 1.56 1ycfB1 LEU 359 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1ycfB1 LEU 359 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.70 1ycfB1 LEU 359 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 1ycfB1 LYS 360 H -0.01 0.45 -0.28 -0.55 8.42 8.03 1ycfB1 LYS 360 HA -0.00 0.07 0.50 -0.75 4.32 4.14 1ycfB1 LYS 360 HB2 -0.01 0.11 0.25 -0.04 1.87 2.18 1ycfB1 LYS 360 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 1ycfB1 LYS 360 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 1ycfB1 LYS 360 HG3 -0.00 0.07 0.13 -0.04 1.46 1.62 1ycfB1 LYS 360 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1ycfB1 LYS 360 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.61 1ycfB1 LYS 360 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1ycfB1 LYS 360 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1ycfB1 ALA 361 H -0.01 0.50 -0.19 -0.55 8.40 8.15 1ycfB1 ALA 361 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 1ycfB1 ALA 361 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1ycfB1 ALA 362 H -0.01 0.29 -0.44 -0.55 8.40 7.69 1ycfB1 ALA 362 HA -0.02 0.14 0.57 -0.75 4.34 4.27 1ycfB1 ALA 362 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.28 1ycfB1 LYS 363 H -0.01 0.29 -0.72 -0.55 8.42 7.43 1ycfB1 LYS 363 HA -0.01 0.01 0.28 -0.75 4.32 3.86 1ycfB1 LYS 363 HB2 -0.01 0.33 0.17 -0.04 1.87 2.32 1ycfB1 LYS 363 HB3 -0.00 -0.13 0.21 -0.04 1.79 1.82 1ycfB1 LYS 363 HG2 -0.01 -0.11 -0.01 -0.04 1.46 1.30 1ycfB1 LYS 363 HG3 -0.01 0.12 -0.33 -0.04 1.46 1.19 1ycfB1 LYS 363 HD2 -0.02 0.11 -0.09 -0.04 1.69 1.65 1ycfB1 LYS 363 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.53 1ycfB1 LYS 363 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 1ycfB1 LYS 363 HE3 -0.01 0.11 -0.01 -0.04 2.99 3.04 1ycfB1 ILE 364 H -0.00 0.39 -0.01 -0.55 8.25 8.08 1ycfB1 ILE 364 HA 0.00 0.28 0.77 -0.75 4.18 4.48 1ycfB1 ILE 364 HB 0.00 -0.07 -0.04 -0.04 1.89 1.74 1ycfB1 ILE 364 HG12 0.00 0.14 -0.25 -0.04 1.49 1.34 1ycfB1 ILE 364 HG13 -0.01 0.06 -0.42 -0.04 1.21 0.81 1ycfB1 ILE 364 HG23 0.01 -0.03 -0.46 -0.04 0.93 0.41 1ycfB1 ILE 364 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.67 1ycfB1 GLU 365 H 0.00 0.53 0.21 -0.55 8.60 8.79 1ycfB1 GLU 365 HA 0.00 -0.04 0.43 -0.75 4.29 3.93 1ycfB1 GLU 365 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1ycfB1 GLU 365 HB3 0.00 0.08 0.27 -0.04 1.99 2.30 1ycfB1 GLU 365 HG2 0.00 0.02 -0.29 -0.04 2.34 2.03 1ycfB1 GLU 365 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 1ycfB1 LEU 366 H 0.01 0.13 0.27 -0.55 8.37 8.22 1ycfB1 LEU 366 HA 0.01 0.25 0.50 -0.75 4.35 4.35 1ycfB1 LEU 366 HB2 0.01 -0.07 0.21 -0.04 1.64 1.74 1ycfB1 LEU 366 HB3 0.01 -0.09 0.00 -0.04 1.64 1.52 1ycfB1 LEU 366 HG 0.00 0.13 0.11 -0.04 1.64 1.85 1ycfB1 LEU 366 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1ycfB1 LEU 366 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.67 1ycfB1 ILE 367 H 0.01 0.69 0.42 -0.55 8.25 8.82 1ycfB1 ILE 367 HA 0.00 0.10 0.43 -0.75 4.18 3.95 1ycfB1 ILE 367 HB 0.00 0.05 0.13 -0.04 1.89 2.03 1ycfB1 ILE 367 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1ycfB1 ILE 367 HG13 -0.01 -0.04 0.12 -0.04 1.21 1.25 1ycfB1 ILE 367 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1ycfB1 ILE 367 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1ycfB1 ALA 368 H 0.01 -0.01 -0.71 -0.55 8.40 7.15 1ycfB1 ALA 368 HA 0.01 0.05 0.30 -0.75 4.34 3.94 1ycfB1 ALA 368 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1ycfB1 GLU 369 H 0.01 0.21 -0.02 -0.55 8.60 8.25 1ycfB1 GLU 369 HA 0.01 -0.02 0.31 -0.75 4.29 3.83 1ycfB1 GLU 369 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1ycfB1 GLU 369 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1ycfB1 GLU 369 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1ycfB1 GLU 369 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 1ycfB1 PRO 370 HA 0.01 -0.08 0.54 -0.51 4.44 4.40 1ycfB1 PRO 370 HB2 0.01 0.02 0.17 -0.04 2.28 2.45 1ycfB1 PRO 370 HB3 0.01 -0.04 0.10 -0.04 2.02 2.04 1ycfB1 PRO 370 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1ycfB1 PRO 370 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.02 1ycfB1 PRO 370 HD2 0.01 0.11 0.05 -0.04 3.68 3.80 1ycfB1 PRO 370 HD3 0.00 0.03 0.12 -0.04 3.65 3.77 1ycfB1 GLY 371 H 0.03 -0.02 0.33 -0.55 8.43 8.23 1ycfB1 GLY 371 HA2 0.04 0.15 0.48 -0.51 4.01 4.17 1ycfB1 GLY 371 HA3 0.07 0.18 0.46 -0.51 4.01 4.21 1ycfB1 PRO 372 HA 0.05 0.07 0.48 -0.51 4.44 4.54 1ycfB1 PRO 372 HB2 0.06 -0.11 0.19 -0.04 2.28 2.38 1ycfB1 PRO 372 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 1ycfB1 PRO 372 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1ycfB1 PRO 372 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 1ycfB1 PRO 372 HD2 0.14 0.18 0.26 -0.04 3.68 4.22 1ycfB1 PRO 372 HD3 0.06 0.16 0.27 -0.04 3.65 4.10 1ycfB1 THR 373 H 0.08 0.26 0.30 -0.55 8.28 8.36 1ycfB1 THR 373 HA 0.11 0.31 0.98 -0.75 4.39 5.04 1ycfB1 THR 373 HB 0.11 -0.08 -0.04 -0.04 4.32 4.27 1ycfB1 THR 373 HG23 0.06 0.08 0.00 -0.04 1.22 1.33 1ycfB1 VAL 374 H 0.02 0.37 0.35 -0.55 8.24 8.43 1ycfB1 VAL 374 HA -0.05 0.19 0.79 -0.75 4.13 4.30 1ycfB1 VAL 374 HB -0.00 -0.06 -0.18 -0.04 2.12 1.83 1ycfB1 VAL 374 HG13 -0.03 -0.05 -0.57 -0.04 0.97 0.28 1ycfB1 VAL 374 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1ycfB1 GLN 375 H -0.22 0.22 0.11 -0.55 8.47 8.03 1ycfB1 GLN 375 HA -1.21 0.22 0.99 -0.75 4.36 3.61 1ycfB1 GLN 375 HB2 -0.58 0.01 -0.04 -0.04 2.15 1.50 1ycfB1 GLN 375 HB3 -0.20 0.00 0.14 -0.04 2.02 1.92 1ycfB1 GLN 375 HG2 -0.57 -0.03 -0.26 -0.04 2.40 1.50 1ycfB1 GLN 375 HG3 -1.02 -0.03 -0.08 -0.04 2.39 1.22 1ycfB1 GLN 375 HE21 0.20 0.00 0.01 -0.04 6.97 7.14 1ycfB1 GLN 375 HE22 0.35 -0.04 -0.01 -0.04 7.69 7.95 1ycfB1 TRP 376 H -0.48 0.69 0.36 -0.55 7.97 7.99 1ycfB1 TRP 376 HA -0.04 -0.07 0.44 -0.75 4.62 4.21 1ycfB1 TRP 376 HB2 -0.04 0.20 0.13 -0.04 3.23 3.48 1ycfB1 TRP 376 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.23 1ycfB1 TRP 376 HD1 0.02 0.03 -0.04 -0.04 7.22 7.19 1ycfB1 TRP 376 HE1 0.10 0.02 0.06 -0.04 10.20 10.35 1ycfB1 TRP 376 HE3 0.04 -0.04 0.11 -0.04 7.59 7.65 1ycfB1 TRP 376 HZ2 0.29 0.03 0.07 -0.04 7.44 7.79 1ycfB1 TRP 376 HZ3 0.17 -0.04 0.06 -0.04 7.13 7.27 1ycfB1 TRP 376 HH2 0.60 -0.02 0.04 -0.04 7.19 7.77 1ycfB1 VAL 377 H 0.18 0.66 0.33 -0.55 8.24 8.86 1ycfB1 VAL 377 HA 0.10 0.07 0.84 -0.75 4.13 4.39 1ycfB1 VAL 377 HB 0.08 0.01 -0.02 -0.04 2.12 2.15 1ycfB1 VAL 377 HG13 0.05 0.04 0.04 -0.04 0.97 1.06 1ycfB1 VAL 377 HG23 0.09 -0.00 -0.19 -0.04 0.95 0.81 1ycfB1 PRO 378 HA 0.03 0.04 0.50 -0.51 4.44 4.49 1ycfB1 PRO 378 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1ycfB1 PRO 378 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 1ycfB1 PRO 378 HG2 0.05 0.05 0.09 -0.04 2.03 2.17 1ycfB1 PRO 378 HG3 0.05 0.03 -0.05 -0.04 2.03 2.01 1ycfB1 PRO 378 HD2 0.06 0.13 0.20 -0.04 3.68 4.02 1ycfB1 PRO 378 HD3 0.07 0.02 0.16 -0.04 3.65 3.87 1ycfB1 ARG 379 H 0.02 0.09 0.25 -0.55 8.46 8.27 1ycfB1 ARG 379 HA 0.02 0.26 0.80 -0.75 4.34 4.66 1ycfB1 ARG 379 HB2 0.03 0.10 0.14 -0.04 1.90 2.12 1ycfB1 ARG 379 HB3 0.02 -0.18 0.06 -0.04 1.80 1.66 1ycfB1 ARG 379 HG2 0.02 -0.06 0.13 -0.04 1.67 1.72 1ycfB1 ARG 379 HG3 0.03 0.12 0.05 -0.04 1.67 1.82 1ycfB1 ARG 379 HD2 0.03 0.06 0.04 -0.04 3.22 3.32 1ycfB1 ARG 379 HD3 0.02 -0.05 0.05 -0.04 3.22 3.21 1ycfB1 GLY 380 H 0.01 0.25 0.15 -0.55 8.43 8.30 1ycfB1 GLY 380 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1ycfB1 GLY 380 HA3 0.00 0.14 0.34 -0.51 4.01 3.98 1ycfB1 GLU 381 H 0.01 0.11 -0.11 -0.55 8.60 8.06 1ycfB1 GLU 381 HA 0.01 0.13 0.37 -0.75 4.29 4.04 1ycfB1 GLU 381 HB2 0.02 0.00 -0.02 -0.04 2.09 2.05 1ycfB1 GLU 381 HB3 0.01 0.10 0.06 -0.04 1.99 2.11 1ycfB1 GLU 381 HG2 0.01 0.08 0.03 -0.04 2.34 2.43 1ycfB1 GLU 381 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1ycfB1 ASP 382 H 0.02 0.00 -0.47 -0.55 8.40 7.40 1ycfB1 ASP 382 HA 0.02 0.13 0.44 -0.75 4.63 4.46 1ycfB1 ASP 382 HB2 0.02 0.06 0.30 -0.04 2.71 3.05 1ycfB1 ASP 382 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1ycfB1 LEU 383 H 0.02 0.61 0.06 -0.55 8.37 8.51 1ycfB1 LEU 383 HA 0.01 0.00 0.34 -0.75 4.35 3.95 1ycfB1 LEU 383 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1ycfB1 LEU 383 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 1ycfB1 LEU 383 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 1ycfB1 LEU 383 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 1ycfB1 LEU 383 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1ycfB1 GLN 384 H 0.01 0.60 -0.29 -0.55 8.47 8.24 1ycfB1 GLN 384 HA 0.03 0.02 0.38 -0.75 4.36 4.03 1ycfB1 GLN 384 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 1ycfB1 GLN 384 HB3 0.01 0.12 0.11 -0.04 2.02 2.23 1ycfB1 GLN 384 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.31 1ycfB1 GLN 384 HG3 0.02 0.01 -0.13 -0.04 2.39 2.26 1ycfB1 GLN 384 HE21 -0.30 0.03 -0.00 -0.04 6.97 6.66 1ycfB1 GLN 384 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1ycfB1 ARG 385 H 0.03 0.40 -0.22 -0.55 8.46 8.11 1ycfB1 ARG 385 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1ycfB1 ARG 385 HB2 0.02 0.10 0.32 -0.04 1.90 2.29 1ycfB1 ARG 385 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1ycfB1 ARG 385 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1ycfB1 ARG 385 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1ycfB1 ARG 385 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1ycfB1 ARG 385 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1ycfB1 CYS 386 H 0.01 0.48 -0.10 -0.55 8.50 8.35 1ycfB1 CYS 386 HA -0.06 0.04 0.38 -0.75 4.58 4.19 1ycfB1 CYS 386 HB2 -0.03 0.07 0.09 -0.04 2.97 3.05 1ycfB1 CYS 386 HB3 -0.13 0.01 -0.08 -0.04 2.97 2.72 1ycfB1 TYR 387 H 0.10 0.57 -0.23 -0.55 8.29 8.18 1ycfB1 TYR 387 HA -0.08 0.20 0.41 -0.75 4.56 4.33 1ycfB1 TYR 387 HB2 -0.06 -0.05 0.11 -0.04 3.06 3.02 1ycfB1 TYR 387 HB3 -0.04 0.19 0.26 -0.04 2.98 3.34 1ycfB1 TYR 387 HD2 -0.05 -0.00 -0.10 -0.04 7.15 6.95 1ycfB1 TYR 387 HE2 -0.04 0.03 -0.16 -0.04 6.85 6.64 1ycfB1 GLU 388 H 0.18 0.63 0.02 -0.55 8.60 8.88 1ycfB1 GLU 388 HA -0.03 0.03 0.41 -0.75 4.29 3.95 1ycfB1 GLU 388 HB2 0.06 0.09 0.11 -0.04 2.09 2.30 1ycfB1 GLU 388 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 1ycfB1 GLU 388 HG2 0.15 -0.01 0.02 -0.04 2.34 2.46 1ycfB1 GLU 388 HG3 0.35 -0.03 0.07 -0.04 2.34 2.69 1ycfB1 LEU 389 H -0.04 0.47 -0.38 -0.55 8.37 7.87 1ycfB1 LEU 389 HA -0.04 0.03 0.43 -0.75 4.35 4.02 1ycfB1 LEU 389 HB2 -0.05 0.15 0.24 -0.04 1.64 1.94 1ycfB1 LEU 389 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1ycfB1 LEU 389 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1ycfB1 LEU 389 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1ycfB1 LEU 389 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1ycfB1 GLY 390 H -0.17 0.58 -0.08 -0.55 8.43 8.21 1ycfB1 GLY 390 HA2 -0.12 -0.00 0.45 -0.51 4.01 3.83 1ycfB1 GLY 390 HA3 -0.20 0.17 0.35 -0.51 4.01 3.83 1ycfB1 ARG 391 H -0.28 0.43 -0.30 -0.55 8.46 7.76 1ycfB1 ARG 391 HA -0.20 0.15 0.29 -0.75 4.34 3.83 1ycfB1 ARG 391 HB2 -0.46 0.03 0.10 -0.04 1.90 1.53 1ycfB1 ARG 391 HB3 -0.12 0.19 0.16 -0.04 1.80 1.99 1ycfB1 ARG 391 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 1ycfB1 ARG 391 HG3 -0.06 0.01 -0.02 -0.04 1.67 1.55 1ycfB1 ARG 391 HD2 -0.16 0.16 -0.01 -0.04 3.22 3.16 1ycfB1 ARG 391 HD3 -0.27 -0.08 -0.02 -0.04 3.22 2.81 1ycfB1 LYS 392 H -0.09 0.47 -0.29 -0.55 8.42 7.96 1ycfB1 LYS 392 HA -0.03 -0.01 0.41 -0.75 4.32 3.94 1ycfB1 LYS 392 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1ycfB1 LYS 392 HB3 -0.04 0.19 0.21 -0.04 1.79 2.11 1ycfB1 LYS 392 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.22 1ycfB1 LYS 392 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.36 1ycfB1 LYS 392 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.56 1ycfB1 LYS 392 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1ycfB1 LYS 392 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1ycfB1 LYS 392 HE3 -0.01 0.10 0.03 -0.04 2.99 3.07 1ycfB1 ILE 393 H -0.06 0.50 -0.09 -0.55 8.25 8.05 1ycfB1 ILE 393 HA -0.02 0.01 0.38 -0.75 4.18 3.79 1ycfB1 ILE 393 HB -0.05 0.08 0.08 -0.04 1.89 1.96 1ycfB1 ILE 393 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 1ycfB1 ILE 393 HG13 -0.05 0.43 0.16 -0.04 1.21 1.71 1ycfB1 ILE 393 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1ycfB1 ILE 393 HD13 -0.03 -0.05 -0.15 -0.04 0.88 0.61 1ycfB1 ALA 394 H -0.07 0.64 -0.23 -0.55 8.40 8.20 1ycfB1 ALA 394 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 1ycfB1 ALA 394 HB3 -0.07 0.06 0.11 -0.04 1.41 1.48 1ycfB1 ALA 395 H -0.04 0.42 -0.22 -0.55 8.40 8.02 1ycfB1 ALA 395 HA -0.02 0.04 0.38 -0.75 4.34 3.99 1ycfB1 ALA 395 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 1ycfB1 ARG 396 H -0.02 0.40 -0.28 -0.55 8.46 8.01 1ycfB1 ARG 396 HA -0.01 0.01 0.56 -0.75 4.34 4.15 1ycfB1 ARG 396 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1ycfB1 ARG 396 HB3 -0.01 0.07 0.13 -0.04 1.80 1.95 1ycfB1 ARG 396 HG2 -0.00 0.04 -0.08 -0.04 1.67 1.59 1ycfB1 ARG 396 HG3 -0.00 -0.07 0.05 -0.04 1.67 1.61 1ycfB1 ARG 396 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1ycfB1 ARG 396 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1ycfB1 ILE 397 H -0.01 0.63 0.04 -0.55 8.25 8.36 1ycfB1 ILE 397 HA -0.00 0.03 0.39 -0.75 4.18 3.84 1ycfB1 ILE 397 HB -0.01 0.13 -0.06 -0.04 1.89 1.91 1ycfB1 ILE 397 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 1ycfB1 ILE 397 HG13 -0.01 0.32 0.04 -0.04 1.21 1.52 1ycfB1 ILE 397 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 1ycfB1 ILE 397 HD13 -0.01 -0.05 -0.24 -0.04 0.88 0.54 1ycfB1 ALA 398 H -0.01 0.15 -0.87 -0.55 8.40 7.12 1ycfB1 ALA 398 HA -0.01 0.04 0.32 -0.75 4.34 3.93 1ycfB1 ALA 398 HB3 -0.00 0.07 0.01 -0.04 1.41 1.45 1ycfB1 ASP 399 H -0.00 0.13 0.03 -0.55 8.40 8.01 1ycfB1 ASP 399 HA 0.00 0.04 0.23 -0.75 4.63 4.15 1ycfB1 ASP 399 HB2 0.00 0.11 -0.24 -0.04 2.71 2.54 1ycfB1 ASP 399 HB3 -0.00 0.14 0.44 -0.04 2.70 3.24