============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 89.361 -17.343 13.567 -99.200 -91.000 TYR 31 0.840 71.637 -18.738 11.405 -99.200 -91.000 TYR 36 0.840 74.787 -21.535 16.628 -99.200 -91.000 TYR 37 0.840 76.632 -18.970 24.334 -99.200 -91.000 PHE 38 1.000 81.126 -17.857 17.707 -99.200 -91.000 TRP 40 1.040 88.437 -14.527 20.100 -99.200 -91.000 TRP6 40 1.020 86.089 -14.302 19.822 -99.200 -91.000 TYR 42 0.840 95.317 -14.861 29.584 -99.200 -91.000 PHE 57 1.000 83.193 -10.193 29.454 -99.200 -91.000 PHE 66 1.000 69.727 -6.395 31.087 -99.200 -91.000 TYR 89 0.840 55.122 8.049 39.051 -99.200 -91.000 TRP 90 1.040 62.125 13.054 44.385 -99.200 -91.000 TRP6 90 1.020 64.185 13.307 43.252 -99.200 -91.000 TRP 98 1.040 62.712 19.233 37.884 -99.200 -91.000 TRP6 98 1.020 63.555 17.373 36.694 -99.200 -91.000 HIS 105 0.900 58.872 15.250 28.176 -99.200 -91.000 TYR 109 0.840 68.714 8.484 26.438 -99.200 -91.000 PHE 131 1.000 72.419 16.620 38.810 -99.200 -91.000 TYR 132 0.840 68.131 14.251 39.021 -99.200 -91.000 TRP 135 1.040 69.060 20.090 34.262 -99.200 -91.000 TRP6 135 1.020 66.844 19.931 33.445 -99.200 -91.000 TRP 139 1.040 68.266 22.794 23.726 -99.200 -91.000 TRP6 139 1.020 69.803 21.103 24.359 -99.200 -91.000 PHE 155 1.000 61.688 5.040 32.858 -99.200 -91.000 PHE 167 1.000 66.929 0.035 38.642 -99.200 -91.000 PHE 176 1.000 68.981 -8.493 36.242 -99.200 -91.000 HIS 183 0.900 75.383 -17.958 36.562 -99.200 -91.000 TRP 185 1.040 74.549 -11.644 40.362 -99.200 -91.000 TRP6 185 1.020 73.062 -11.895 42.170 -99.200 -91.000 TYR 196 0.840 83.053 -7.401 38.539 -99.200 -91.000 TRP 198 1.040 90.543 -7.842 38.318 -99.200 -91.000 TRP6 198 1.020 89.988 -6.114 39.844 -99.200 -91.000 TYR 200 0.840 92.886 -5.972 32.489 -99.200 -91.000 HIS 207 0.900 86.079 -5.383 38.953 -99.200 -91.000 TYR 218 0.840 77.183 4.243 35.862 -99.200 -91.000 TRP 230 1.040 68.931 -7.937 27.574 -99.200 -91.000 TRP6 230 1.020 66.908 -7.575 28.733 -99.200 -91.000 TYR 256 0.840 57.961 4.996 23.621 -99.200 -91.000 TRP 257 1.040 60.841 11.168 22.134 -99.200 -91.000 TRP6 257 1.020 59.715 13.229 21.985 -99.200 -91.000 TYR 263 0.840 62.075 5.504 13.284 -99.200 -91.000 TRP 268 1.040 66.109 -2.818 23.934 -99.200 -91.000 TRP6 268 1.020 68.218 -3.788 23.484 -99.200 -91.000 TRP 273 1.040 67.224 -5.929 7.868 -99.200 -91.000 TRP6 273 1.020 69.547 -5.701 8.219 -99.200 -91.000 TRP 309 1.040 71.179 -2.355 13.987 -99.200 -91.000 TRP6 309 1.020 72.609 -4.019 13.124 -99.200 -91.000 HIS 311 0.900 72.220 0.402 17.303 -99.200 -91.000 PHE 319 1.000 84.742 -5.017 32.447 -99.200 -91.000 TYR 322 0.840 76.549 -2.919 18.737 -99.200 -91.000 PHE 325 1.000 66.750 -6.931 19.697 -99.200 -91.000 TYR 341 0.840 85.902 -2.804 21.326 -99.200 -91.000 TRP 351 1.040 77.115 -4.106 7.940 -99.200 -91.000 TRP6 351 1.020 74.828 -3.950 7.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fcmB1 ALA 1 HA 0.10 -0.00 0.17 -0.75 4.34 3.85 1fcmB1 ALA 1 HB3 0.11 -0.01 0.00 -0.04 1.41 1.46 1fcmB1 PRO 2 HA -0.06 -0.01 0.41 -0.51 4.44 4.27 1fcmB1 PRO 2 HB2 -0.36 -0.08 0.10 -0.04 2.28 1.90 1fcmB1 PRO 2 HB3 -0.17 0.02 0.10 -0.04 2.02 1.92 1fcmB1 PRO 2 HG2 -0.21 0.10 0.08 -0.04 2.03 1.96 1fcmB1 PRO 2 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 1fcmB1 PRO 2 HD2 -0.12 0.11 0.15 -0.04 3.68 3.78 1fcmB1 PRO 2 HD3 0.17 0.14 0.14 -0.04 3.65 4.06 1fcmB1 GLN 3 H -0.04 0.11 0.20 -0.55 8.47 8.19 1fcmB1 GLN 3 HA -0.02 0.13 0.35 -0.75 4.36 4.07 1fcmB1 GLN 3 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.17 1fcmB1 GLN 3 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 1fcmB1 GLN 3 HG2 -0.01 0.07 0.10 -0.04 2.40 2.52 1fcmB1 GLN 3 HG3 -0.01 -0.01 0.12 -0.04 2.39 2.45 1fcmB1 GLN 3 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1fcmB1 GLN 3 HE22 -0.00 0.02 0.02 -0.04 7.69 7.70 1fcmB1 GLN 4 H -0.08 0.07 -0.20 -0.55 8.47 7.71 1fcmB1 GLN 4 HA -0.03 0.01 0.31 -0.75 4.36 3.89 1fcmB1 GLN 4 HB2 -0.13 -0.03 0.07 -0.04 2.15 2.01 1fcmB1 GLN 4 HB3 -0.08 0.09 -0.06 -0.04 2.02 1.93 1fcmB1 GLN 4 HG2 -0.02 0.00 0.04 -0.04 2.40 2.39 1fcmB1 GLN 4 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.30 1fcmB1 GLN 4 HE21 0.03 0.08 0.04 -0.04 6.97 7.08 1fcmB1 GLN 4 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1fcmB1 ILE 5 H -0.21 0.22 -0.14 -0.55 8.25 7.57 1fcmB1 ILE 5 HA -0.09 0.03 0.38 -0.75 4.18 3.75 1fcmB1 ILE 5 HB -0.17 0.07 0.01 -0.04 1.89 1.75 1fcmB1 ILE 5 HG12 -0.35 0.01 -0.01 -0.04 1.49 1.10 1fcmB1 ILE 5 HG13 -0.49 -0.06 0.06 -0.04 1.21 0.67 1fcmB1 ILE 5 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 1fcmB1 ILE 5 HD13 -1.11 0.02 -0.02 -0.04 0.88 -0.27 1fcmB1 ASN 6 H 0.00 0.39 -0.21 -0.55 8.53 8.16 1fcmB1 ASN 6 HA 0.23 -0.01 0.31 -0.75 4.76 4.54 1fcmB1 ASN 6 HB2 0.04 0.13 0.01 -0.04 2.88 3.02 1fcmB1 ASN 6 HB3 0.06 -0.06 -0.10 -0.04 2.79 2.65 1fcmB1 ASN 6 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1fcmB1 ASN 6 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1fcmB1 ASP 7 H 0.02 0.55 -0.26 -0.55 8.40 8.16 1fcmB1 ASP 7 HA 0.09 0.05 0.55 -0.75 4.63 4.56 1fcmB1 ASP 7 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1fcmB1 ASP 7 HB3 0.01 0.10 0.09 -0.04 2.70 2.87 1fcmB1 ILE 8 H -0.00 0.47 0.04 -0.55 8.25 8.21 1fcmB1 ILE 8 HA 0.01 0.05 0.47 -0.75 4.18 3.96 1fcmB1 ILE 8 HB -0.01 -0.03 -0.15 -0.04 1.89 1.65 1fcmB1 ILE 8 HG12 -0.02 0.09 0.09 -0.04 1.49 1.61 1fcmB1 ILE 8 HG13 -0.03 0.06 0.19 -0.04 1.21 1.39 1fcmB1 ILE 8 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 1fcmB1 ILE 8 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.77 1fcmB1 VAL 9 H -0.06 0.64 -0.10 -0.55 8.24 8.16 1fcmB1 VAL 9 HA -0.09 -0.01 0.39 -0.75 4.13 3.67 1fcmB1 VAL 9 HB -0.40 0.08 0.06 -0.04 2.12 1.82 1fcmB1 VAL 9 HG13 -0.77 -0.02 -0.13 -0.04 0.97 0.00 1fcmB1 VAL 9 HG23 -0.55 0.06 0.00 -0.04 0.95 0.42 1fcmB1 HIS 10 H 0.15 0.50 -0.29 -0.55 8.41 8.23 1fcmB1 HIS 10 HA 0.24 -0.04 0.35 -0.75 4.63 4.42 1fcmB1 HIS 10 HB2 0.10 0.12 0.17 -0.04 3.26 3.61 1fcmB1 HIS 10 HB3 0.07 0.06 0.17 -0.04 3.20 3.45 1fcmB1 HIS 10 HD2 0.06 0.00 -0.03 -0.04 6.97 6.96 1fcmB1 HIS 10 HE1 0.14 -0.02 -0.01 -0.04 7.75 7.82 1fcmB1 ARG 11 H 0.06 0.61 -0.02 -0.55 8.46 8.55 1fcmB1 ARG 11 HA -0.12 0.00 0.41 -0.75 4.34 3.87 1fcmB1 ARG 11 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 1fcmB1 ARG 11 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 1fcmB1 ARG 11 HG2 0.01 -0.09 0.08 -0.04 1.67 1.63 1fcmB1 ARG 11 HG3 0.03 0.40 0.08 -0.04 1.67 2.14 1fcmB1 ARG 11 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.13 1fcmB1 ARG 11 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1fcmB1 THR 12 H 0.02 0.42 -0.43 -0.55 8.28 7.74 1fcmB1 THR 12 HA 0.00 0.16 0.92 -0.75 4.39 4.71 1fcmB1 THR 12 HB 0.02 -0.00 0.12 -0.04 4.32 4.42 1fcmB1 THR 12 HG23 0.05 0.01 -0.08 -0.04 1.22 1.15 1fcmB1 ILE 13 H 0.00 0.48 0.14 -0.55 8.25 8.32 1fcmB1 ILE 13 HA -0.13 0.02 0.44 -0.75 4.18 3.76 1fcmB1 ILE 13 HB -0.11 0.10 0.05 -0.04 1.89 1.90 1fcmB1 ILE 13 HG12 -0.01 0.05 0.10 -0.04 1.49 1.59 1fcmB1 ILE 13 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.16 1fcmB1 ILE 13 HG23 -0.77 -0.02 -0.21 -0.04 0.93 -0.10 1fcmB1 ILE 13 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.70 1fcmB1 THR 14 H 0.06 0.38 0.01 -0.55 8.28 8.19 1fcmB1 THR 14 HA -0.24 -0.01 0.34 -0.75 4.39 3.73 1fcmB1 THR 14 HB 0.01 0.31 0.13 -0.04 4.32 4.73 1fcmB1 THR 14 HG23 0.32 -0.03 -0.05 -0.04 1.22 1.42 1fcmB1 PRO 15 HA -0.05 0.02 0.46 -0.51 4.44 4.36 1fcmB1 PRO 15 HB2 -0.04 0.11 0.02 -0.04 2.28 2.33 1fcmB1 PRO 15 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 1fcmB1 PRO 15 HG2 -0.06 0.34 0.05 -0.04 2.03 2.32 1fcmB1 PRO 15 HG3 -0.08 -0.06 -0.03 -0.04 2.03 1.82 1fcmB1 PRO 15 HD2 -0.05 0.08 -0.84 -0.04 3.68 2.83 1fcmB1 PRO 15 HD3 -0.08 0.40 -0.02 -0.04 3.65 3.91 1fcmB1 LEU 16 H -0.09 0.44 -0.27 -0.55 8.37 7.90 1fcmB1 LEU 16 HA -0.06 -0.05 0.32 -0.75 4.35 3.81 1fcmB1 LEU 16 HB2 -0.05 0.12 0.14 -0.04 1.64 1.80 1fcmB1 LEU 16 HB3 -0.17 0.17 0.16 -0.04 1.64 1.76 1fcmB1 LEU 16 HG -0.16 -0.05 -0.29 -0.04 1.64 1.09 1fcmB1 LEU 16 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1fcmB1 LEU 16 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1fcmB1 ILE 17 H -0.26 0.66 -0.24 -0.55 8.25 7.86 1fcmB1 ILE 17 HA -0.27 -0.06 0.27 -0.75 4.18 3.37 1fcmB1 ILE 17 HB -0.29 0.18 0.06 -0.04 1.89 1.79 1fcmB1 ILE 17 HG12 -0.41 -0.07 -0.12 -0.04 1.49 0.85 1fcmB1 ILE 17 HG13 -0.61 0.19 -0.08 -0.04 1.21 0.67 1fcmB1 ILE 17 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1fcmB1 ILE 17 HD13 -1.06 -0.02 -0.19 -0.04 0.88 -0.42 1fcmB1 GLU 18 H -0.10 0.46 -0.41 -0.55 8.60 8.01 1fcmB1 GLU 18 HA -0.04 0.05 0.58 -0.75 4.29 4.12 1fcmB1 GLU 18 HB2 -0.03 0.15 0.22 -0.04 2.09 2.38 1fcmB1 GLU 18 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.89 1fcmB1 GLU 18 HG2 -0.02 0.25 0.08 -0.04 2.34 2.60 1fcmB1 GLU 18 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 1fcmB1 GLN 19 H -0.05 0.47 0.07 -0.55 8.47 8.42 1fcmB1 GLN 19 HA -0.02 0.01 0.34 -0.75 4.36 3.93 1fcmB1 GLN 19 HB2 -0.02 0.07 0.08 -0.04 2.15 2.23 1fcmB1 GLN 19 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 1fcmB1 GLN 19 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1fcmB1 GLN 19 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1fcmB1 GLN 19 HE21 -0.02 -0.01 -0.17 -0.04 6.97 6.73 1fcmB1 GLN 19 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.55 1fcmB1 GLN 20 H -0.08 0.39 -0.46 -0.55 8.47 7.77 1fcmB1 GLN 20 HA -0.01 0.15 0.80 -0.75 4.36 4.55 1fcmB1 GLN 20 HB2 -0.24 0.01 -0.10 -0.04 2.15 1.78 1fcmB1 GLN 20 HB3 -0.07 -0.06 0.02 -0.04 2.02 1.86 1fcmB1 GLN 20 HG2 -0.04 0.07 -0.10 -0.04 2.40 2.29 1fcmB1 GLN 20 HG3 -0.04 -0.06 -0.11 -0.04 2.39 2.15 1fcmB1 GLN 20 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.90 1fcmB1 GLN 20 HE22 0.06 -0.00 -0.09 -0.04 7.69 7.62 1fcmB1 LYS 21 H -0.06 0.32 -0.31 -0.55 8.42 7.81 1fcmB1 LYS 21 HA -0.04 0.06 0.34 -0.75 4.32 3.92 1fcmB1 LYS 21 HB2 -0.02 0.04 0.15 -0.04 1.87 2.01 1fcmB1 LYS 21 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 1fcmB1 LYS 21 HG2 -0.02 0.15 -0.38 -0.04 1.46 1.17 1fcmB1 LYS 21 HG3 -0.01 -0.00 -0.35 -0.04 1.46 1.06 1fcmB1 LYS 21 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1fcmB1 LYS 21 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1fcmB1 LYS 21 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1fcmB1 LYS 21 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 1fcmB1 ILE 22 H -0.13 0.27 -0.10 -0.55 8.25 7.74 1fcmB1 ILE 22 HA -0.05 0.12 0.44 -0.75 4.18 3.94 1fcmB1 ILE 22 HB -0.21 -0.05 0.01 -0.04 1.89 1.60 1fcmB1 ILE 22 HG12 -0.41 -0.00 -0.11 -0.04 1.49 0.94 1fcmB1 ILE 22 HG13 -0.32 0.04 -0.25 -0.04 1.21 0.65 1fcmB1 ILE 22 HG23 -0.03 -0.06 -0.29 -0.04 0.93 0.51 1fcmB1 ILE 22 HD13 -0.78 -0.02 -0.18 -0.04 0.88 -0.14 1fcmB1 PRO 23 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1fcmB1 PRO 23 HB2 0.14 0.05 0.17 -0.04 2.28 2.59 1fcmB1 PRO 23 HB3 -0.09 -0.10 0.08 -0.04 2.02 1.87 1fcmB1 PRO 23 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 1fcmB1 PRO 23 HG3 -0.13 0.02 0.11 -0.04 2.03 2.00 1fcmB1 PRO 23 HD2 0.08 0.05 0.12 -0.04 3.68 3.89 1fcmB1 PRO 23 HD3 0.01 0.37 0.38 -0.04 3.65 4.37 1fcmB1 GLY 24 H 0.17 0.11 0.06 -0.55 8.43 8.23 1fcmB1 GLY 24 HA2 0.20 0.15 0.67 -0.51 4.01 4.52 1fcmB1 GLY 24 HA3 0.28 0.17 0.14 -0.51 4.01 4.08 1fcmB1 MET 25 H 0.36 0.41 0.10 -0.55 8.47 8.80 1fcmB1 MET 25 HA 0.20 0.31 0.89 -0.75 4.52 5.16 1fcmB1 MET 25 HB2 -0.05 0.02 -0.38 -0.04 2.15 1.70 1fcmB1 MET 25 HB3 -0.04 -0.07 -0.16 -0.04 2.03 1.72 1fcmB1 MET 25 HG2 -0.02 -0.04 -0.34 -0.04 2.63 2.19 1fcmB1 MET 25 HG3 0.02 0.22 -0.07 -0.04 2.56 2.69 1fcmB1 MET 25 HE3 0.08 -0.01 -0.20 -0.04 2.10 1.93 1fcmB1 ALA 26 H -0.02 0.80 0.39 -0.55 8.40 9.03 1fcmB1 ALA 26 HA 0.38 0.24 1.01 -0.75 4.34 5.22 1fcmB1 ALA 26 HB3 0.10 -0.03 0.06 -0.04 1.41 1.50 1fcmB1 VAL 27 H 0.51 0.64 0.31 -0.55 8.24 9.15 1fcmB1 VAL 27 HA 0.27 0.45 1.18 -0.75 4.13 5.27 1fcmB1 VAL 27 HB 0.66 -0.05 0.10 -0.04 2.12 2.80 1fcmB1 VAL 27 HG13 0.22 0.01 -0.20 -0.04 0.97 0.95 1fcmB1 VAL 27 HG23 0.17 -0.03 -0.17 -0.04 0.95 0.87 1fcmB1 ALA 28 H 0.27 0.38 0.29 -0.55 8.40 8.80 1fcmB1 ALA 28 HA 0.33 0.27 1.02 -0.75 4.34 5.21 1fcmB1 ALA 28 HB3 0.31 -0.03 -0.02 -0.04 1.41 1.63 1fcmB1 VAL 29 H 0.32 0.62 0.35 -0.55 8.24 8.98 1fcmB1 VAL 29 HA 0.13 0.17 1.17 -0.75 4.13 4.85 1fcmB1 VAL 29 HB 0.31 -0.01 0.16 -0.04 2.12 2.54 1fcmB1 VAL 29 HG13 0.11 0.02 -0.19 -0.04 0.97 0.87 1fcmB1 VAL 29 HG23 0.07 -0.02 -0.07 -0.04 0.95 0.89 1fcmB1 ILE 30 H 0.06 0.89 0.29 -0.55 8.25 8.94 1fcmB1 ILE 30 HA 0.09 0.16 0.63 -0.75 4.18 4.31 1fcmB1 ILE 30 HB -0.04 -0.06 0.02 -0.04 1.89 1.77 1fcmB1 ILE 30 HG12 -0.05 0.04 -0.21 -0.04 1.49 1.22 1fcmB1 ILE 30 HG13 -0.01 -0.00 -0.26 -0.04 1.21 0.89 1fcmB1 ILE 30 HG23 -0.05 0.02 -0.34 -0.04 0.93 0.52 1fcmB1 ILE 30 HD13 0.04 -0.07 -0.37 -0.04 0.88 0.44 1fcmB1 TYR 31 H 0.27 0.69 0.19 -0.55 8.29 8.90 1fcmB1 TYR 31 HA -0.03 0.17 1.02 -0.75 4.56 4.97 1fcmB1 TYR 31 HB2 -0.05 -0.03 -0.18 -0.04 3.06 2.77 1fcmB1 TYR 31 HB3 0.06 0.04 0.13 -0.04 2.98 3.17 1fcmB1 TYR 31 HD2 -0.04 0.01 -0.18 -0.04 7.15 6.90 1fcmB1 TYR 31 HE2 -0.05 -0.01 0.00 -0.04 6.85 6.75 1fcmB1 GLN 32 H -0.30 0.39 0.17 -0.55 8.47 8.19 1fcmB1 GLN 32 HA -0.13 0.06 0.41 -0.75 4.36 3.95 1fcmB1 GLN 32 HB2 0.21 0.02 -0.30 -0.04 2.15 2.04 1fcmB1 GLN 32 HB3 0.06 -0.02 0.30 -0.04 2.02 2.31 1fcmB1 GLN 32 HG2 -0.07 -0.02 0.07 -0.04 2.40 2.34 1fcmB1 GLN 32 HG3 -0.29 0.10 0.09 -0.04 2.39 2.25 1fcmB1 GLN 32 HE21 0.20 -0.05 0.01 -0.04 6.97 7.09 1fcmB1 GLN 32 HE22 0.12 0.01 0.03 -0.04 7.69 7.81 1fcmB1 GLY 33 H -0.06 0.29 -0.10 -0.55 8.43 8.02 1fcmB1 GLY 33 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.64 1fcmB1 GLY 33 HA3 -0.03 0.02 0.23 -0.51 4.01 3.73 1fcmB1 LYS 34 H 0.11 0.29 -0.50 -0.55 8.42 7.77 1fcmB1 LYS 34 HA -0.06 0.19 0.94 -0.75 4.32 4.63 1fcmB1 LYS 34 HB2 0.17 0.14 0.12 -0.04 1.87 2.26 1fcmB1 LYS 34 HB3 -0.22 0.02 0.02 -0.04 1.79 1.56 1fcmB1 LYS 34 HG2 -0.04 0.08 0.05 -0.04 1.46 1.51 1fcmB1 LYS 34 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 1fcmB1 LYS 34 HD2 -0.13 -0.01 0.06 -0.04 1.69 1.58 1fcmB1 LYS 34 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 1fcmB1 LYS 34 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.90 1fcmB1 LYS 34 HE3 0.09 0.03 0.03 -0.04 2.99 3.11 1fcmB1 PRO 35 HA -0.11 0.29 0.68 -0.51 4.44 4.79 1fcmB1 PRO 35 HB2 -0.89 -0.06 -0.09 -0.04 2.28 1.20 1fcmB1 PRO 35 HB3 -0.16 0.01 -0.06 -0.04 2.02 1.76 1fcmB1 PRO 35 HG2 -0.25 0.00 0.03 -0.04 2.03 1.78 1fcmB1 PRO 35 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.98 1fcmB1 PRO 35 HD2 -0.15 0.12 0.23 -0.04 3.68 3.85 1fcmB1 PRO 35 HD3 -0.08 0.17 0.01 -0.04 3.65 3.71 1fcmB1 TYR 36 H -0.21 0.29 0.20 -0.55 8.29 8.02 1fcmB1 TYR 36 HA -0.33 0.09 0.71 -0.75 4.56 4.27 1fcmB1 TYR 36 HB2 0.08 -0.01 0.20 -0.04 3.06 3.29 1fcmB1 TYR 36 HB3 -0.18 -0.00 0.02 -0.04 2.98 2.78 1fcmB1 TYR 36 HD2 -0.07 0.08 -0.02 -0.04 7.15 7.11 1fcmB1 TYR 36 HE2 -0.03 0.04 0.04 -0.04 6.85 6.86 1fcmB1 TYR 37 H -0.27 0.18 0.14 -0.55 8.29 7.79 1fcmB1 TYR 37 HA 0.03 0.29 1.16 -0.75 4.56 5.29 1fcmB1 TYR 37 HB2 -0.12 0.00 0.04 -0.04 3.06 2.93 1fcmB1 TYR 37 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 1fcmB1 TYR 37 HD2 -0.00 0.04 -0.10 -0.04 7.15 7.04 1fcmB1 TYR 37 HE2 0.00 0.09 -0.13 -0.04 6.85 6.77 1fcmB1 PHE 38 H 0.43 0.63 0.39 -0.55 8.34 9.23 1fcmB1 PHE 38 HA -0.23 0.12 0.87 -0.75 4.62 4.62 1fcmB1 PHE 38 HB2 0.05 -0.03 0.08 -0.04 3.15 3.22 1fcmB1 PHE 38 HB3 -0.66 0.02 0.02 -0.04 3.06 2.40 1fcmB1 PHE 38 HD2 0.05 0.23 0.06 -0.04 7.28 7.58 1fcmB1 PHE 38 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 1fcmB1 PHE 38 HZ 0.02 -0.04 -0.19 -0.04 7.32 7.07 1fcmB1 THR 39 H -0.41 0.21 0.20 -0.55 8.28 7.73 1fcmB1 THR 39 HA 0.23 0.29 1.01 -0.75 4.39 5.17 1fcmB1 THR 39 HB -0.08 -0.05 0.02 -0.04 4.32 4.17 1fcmB1 THR 39 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1fcmB1 TRP 40 H 0.42 0.42 0.35 -0.55 7.97 8.61 1fcmB1 TRP 40 HA 0.03 0.11 0.71 -0.75 4.62 4.72 1fcmB1 TRP 40 HB2 0.07 -0.04 -0.06 -0.04 3.23 3.16 1fcmB1 TRP 40 HB3 0.03 -0.00 0.06 -0.04 3.23 3.28 1fcmB1 TRP 40 HD1 0.06 -0.02 0.03 -0.04 7.22 7.25 1fcmB1 TRP 40 HE1 0.15 -0.03 -0.03 -0.04 10.20 10.26 1fcmB1 TRP 40 HE3 0.13 0.23 -0.36 -0.04 7.59 7.55 1fcmB1 TRP 40 HZ2 0.10 0.01 -0.16 -0.04 7.44 7.34 1fcmB1 TRP 40 HZ3 0.19 0.02 -0.24 -0.04 7.13 7.05 1fcmB1 TRP 40 HH2 0.01 -0.00 -0.14 -0.04 7.19 7.02 1fcmB1 GLY 41 H 0.17 0.08 0.18 -0.55 8.43 8.31 1fcmB1 GLY 41 HA2 -0.20 -0.03 0.42 -0.51 4.01 3.69 1fcmB1 GLY 41 HA3 0.04 0.53 0.61 -0.51 4.01 4.68 1fcmB1 TYR 42 H 0.10 0.40 0.08 -0.55 8.29 8.31 1fcmB1 TYR 42 HA 0.11 0.23 1.20 -0.75 4.56 5.35 1fcmB1 TYR 42 HB2 0.04 -0.07 -0.11 -0.04 3.06 2.88 1fcmB1 TYR 42 HB3 0.09 -0.11 -0.31 -0.04 2.98 2.61 1fcmB1 TYR 42 HD2 0.03 0.08 -0.35 -0.04 7.15 6.87 1fcmB1 TYR 42 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 1fcmB1 ALA 43 H 0.28 0.54 0.04 -0.55 8.40 8.72 1fcmB1 ALA 43 HA 0.19 0.12 0.63 -0.75 4.34 4.53 1fcmB1 ALA 43 HB3 0.10 0.01 -0.13 -0.04 1.41 1.34 1fcmB1 ASP 44 H 0.25 0.31 -0.14 -0.55 8.40 8.26 1fcmB1 ASP 44 HA 0.42 0.08 0.58 -0.75 4.63 4.95 1fcmB1 ASP 44 HB2 0.26 0.20 -0.15 -0.04 2.71 2.98 1fcmB1 ASP 44 HB3 0.15 -0.09 0.09 -0.04 2.70 2.82 1fcmB1 ILE 45 H 0.16 0.23 0.02 -0.55 8.25 8.11 1fcmB1 ILE 45 HA -0.34 0.12 0.39 -0.75 4.18 3.59 1fcmB1 ILE 45 HB -0.16 -0.01 0.06 -0.04 1.89 1.74 1fcmB1 ILE 45 HG12 -0.12 0.03 -0.01 -0.04 1.49 1.35 1fcmB1 ILE 45 HG13 -0.35 -0.07 0.05 -0.04 1.21 0.80 1fcmB1 ILE 45 HG23 -0.10 0.02 0.01 -0.04 0.93 0.82 1fcmB1 ILE 45 HD13 -0.77 0.03 0.00 -0.04 0.88 0.11 1fcmB1 ALA 46 H -0.03 0.06 -0.08 -0.55 8.40 7.81 1fcmB1 ALA 46 HA -0.09 0.11 0.40 -0.75 4.34 4.01 1fcmB1 ALA 46 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.38 1fcmB1 LYS 47 H -0.01 0.03 -0.15 -0.55 8.42 7.73 1fcmB1 LYS 47 HA -0.04 0.13 0.46 -0.75 4.32 4.13 1fcmB1 LYS 47 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1fcmB1 LYS 47 HB3 0.02 0.04 0.13 -0.04 1.79 1.95 1fcmB1 LYS 47 HG2 0.04 -0.09 0.02 -0.04 1.46 1.39 1fcmB1 LYS 47 HG3 0.06 0.05 0.02 -0.04 1.46 1.55 1fcmB1 LYS 47 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1fcmB1 LYS 47 HD3 -0.02 0.01 -0.18 -0.04 1.68 1.45 1fcmB1 LYS 47 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1fcmB1 LYS 47 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1fcmB1 LYS 48 H -0.23 0.25 -1.03 -0.55 8.42 6.85 1fcmB1 LYS 48 HA -0.96 0.00 0.26 -0.75 4.32 2.87 1fcmB1 LYS 48 HB2 -0.12 0.03 -0.12 -0.04 1.87 1.62 1fcmB1 LYS 48 HB3 -0.17 -0.07 0.18 -0.04 1.79 1.68 1fcmB1 LYS 48 HG2 -0.61 -0.01 0.10 -0.04 1.46 0.90 1fcmB1 LYS 48 HG3 -0.23 0.17 0.01 -0.04 1.46 1.37 1fcmB1 LYS 48 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.57 1fcmB1 LYS 48 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1fcmB1 LYS 48 HE2 -0.08 0.02 0.04 -0.04 2.99 2.93 1fcmB1 LYS 48 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 1fcmB1 GLN 49 H -0.00 0.10 -0.37 -0.55 8.47 7.64 1fcmB1 GLN 49 HA 0.10 0.13 0.48 -0.75 4.36 4.32 1fcmB1 GLN 49 HB2 0.07 0.02 0.03 -0.04 2.15 2.23 1fcmB1 GLN 49 HB3 0.11 -0.17 0.05 -0.04 2.02 1.97 1fcmB1 GLN 49 HG2 0.11 0.12 -0.18 -0.04 2.40 2.40 1fcmB1 GLN 49 HG3 0.07 -0.00 0.05 -0.04 2.39 2.46 1fcmB1 GLN 49 HE21 0.03 0.16 -0.15 -0.04 6.97 6.98 1fcmB1 GLN 49 HE22 0.06 -0.06 -0.11 -0.04 7.69 7.53 1fcmB1 PRO 50 HA 0.28 0.16 0.94 -0.51 4.44 5.31 1fcmB1 PRO 50 HB2 0.08 0.11 0.08 -0.04 2.28 2.51 1fcmB1 PRO 50 HB3 0.14 0.03 0.03 -0.04 2.02 2.17 1fcmB1 PRO 50 HG2 0.08 -0.02 -0.06 -0.04 2.03 1.99 1fcmB1 PRO 50 HG3 0.08 0.00 0.05 -0.04 2.03 2.12 1fcmB1 PRO 50 HD2 0.10 0.02 0.23 -0.04 3.68 3.99 1fcmB1 PRO 50 HD3 0.15 0.28 0.24 -0.04 3.65 4.28 1fcmB1 VAL 51 H 0.15 0.49 0.19 -0.55 8.24 8.52 1fcmB1 VAL 51 HA 0.15 0.03 0.55 -0.75 4.13 4.11 1fcmB1 VAL 51 HB 0.25 -0.02 0.06 -0.04 2.12 2.37 1fcmB1 VAL 51 HG13 0.43 0.01 -0.08 -0.04 0.97 1.29 1fcmB1 VAL 51 HG23 0.30 0.02 -0.17 -0.04 0.95 1.06 1fcmB1 THR 52 H 0.12 0.12 0.25 -0.55 8.28 8.22 1fcmB1 THR 52 HA 0.04 0.24 0.70 -0.75 4.39 4.62 1fcmB1 THR 52 HB -0.00 -0.03 0.16 -0.04 4.32 4.40 1fcmB1 THR 52 HG23 0.04 0.10 -0.28 -0.04 1.22 1.04 1fcmB1 GLN 53 H -0.04 0.24 0.13 -0.55 8.47 8.25 1fcmB1 GLN 53 HA -0.09 0.06 0.43 -0.75 4.36 4.00 1fcmB1 GLN 53 HB2 -0.11 0.04 0.08 -0.04 2.15 2.12 1fcmB1 GLN 53 HB3 -0.17 -0.00 0.03 -0.04 2.02 1.84 1fcmB1 GLN 53 HG2 -0.36 0.05 0.02 -0.04 2.40 2.06 1fcmB1 GLN 53 HG3 -0.52 -0.04 0.02 -0.04 2.39 1.81 1fcmB1 GLN 53 HE21 -0.06 0.05 0.00 -0.04 6.97 6.93 1fcmB1 GLN 53 HE22 -0.11 0.02 -0.00 -0.04 7.69 7.56 1fcmB1 GLN 54 H -0.03 0.00 -0.46 -0.55 8.47 7.44 1fcmB1 GLN 54 HA -0.10 0.26 1.08 -0.75 4.36 4.84 1fcmB1 GLN 54 HB2 -0.09 -0.01 -0.01 -0.04 2.15 1.99 1fcmB1 GLN 54 HB3 -0.16 0.05 0.05 -0.04 2.02 1.91 1fcmB1 GLN 54 HG2 -0.49 0.03 -0.04 -0.04 2.40 1.87 1fcmB1 GLN 54 HG3 -0.19 0.03 -0.34 -0.04 2.39 1.84 1fcmB1 GLN 54 HE21 -0.06 0.05 -0.05 -0.04 6.97 6.86 1fcmB1 GLN 54 HE22 -0.09 -0.17 -0.15 -0.04 7.69 7.24 1fcmB1 THR 55 H 0.06 0.09 -0.17 -0.55 8.28 7.70 1fcmB1 THR 55 HA -0.02 0.26 0.40 -0.75 4.39 4.27 1fcmB1 THR 55 HB 0.20 -0.03 0.10 -0.04 4.32 4.56 1fcmB1 THR 55 HG23 -0.26 0.07 -0.06 -0.04 1.22 0.93 1fcmB1 LEU 56 H -0.06 0.47 0.09 -0.55 8.37 8.32 1fcmB1 LEU 56 HA 0.01 0.16 0.41 -0.75 4.35 4.18 1fcmB1 LEU 56 HB2 -0.12 -0.04 -0.05 -0.04 1.64 1.39 1fcmB1 LEU 56 HB3 -0.29 -0.06 -0.15 -0.04 1.64 1.10 1fcmB1 LEU 56 HG -0.03 0.12 -0.17 -0.04 1.64 1.52 1fcmB1 LEU 56 HD13 -0.17 -0.02 -0.17 -0.04 0.93 0.53 1fcmB1 LEU 56 HD23 -0.01 -0.05 -0.31 -0.04 0.89 0.48 1fcmB1 PHE 57 H 0.14 0.98 0.41 -0.55 8.34 9.31 1fcmB1 PHE 57 HA -0.05 0.17 0.82 -0.75 4.62 4.80 1fcmB1 PHE 57 HB2 0.06 0.02 -0.04 -0.04 3.15 3.15 1fcmB1 PHE 57 HB3 0.10 0.04 -0.18 -0.04 3.06 2.97 1fcmB1 PHE 57 HD2 0.34 0.08 -0.23 -0.04 7.28 7.43 1fcmB1 PHE 57 HE2 0.22 -0.03 -0.22 -0.04 7.38 7.31 1fcmB1 PHE 57 HZ 0.22 -0.04 -0.26 -0.04 7.32 7.20 1fcmB1 GLU 58 H -1.38 0.19 0.06 -0.55 8.60 6.92 1fcmB1 GLU 58 HA -0.28 0.14 0.63 -0.75 4.29 4.02 1fcmB1 GLU 58 HB2 -1.73 0.01 0.12 -0.04 2.09 0.45 1fcmB1 GLU 58 HB3 -0.19 -0.06 -0.04 -0.04 1.99 1.66 1fcmB1 GLU 58 HG2 -0.13 0.07 -0.01 -0.04 2.34 2.23 1fcmB1 GLU 58 HG3 -0.36 0.07 -0.05 -0.04 2.34 1.96 1fcmB1 LEU 59 H -0.05 0.66 0.30 -0.55 8.37 8.73 1fcmB1 LEU 59 HA 0.10 0.09 0.33 -0.75 4.35 4.12 1fcmB1 LEU 59 HB2 0.02 0.13 0.01 -0.04 1.64 1.77 1fcmB1 LEU 59 HB3 0.11 -0.12 -0.16 -0.04 1.64 1.43 1fcmB1 LEU 59 HG -0.03 0.09 -0.17 -0.04 1.64 1.49 1fcmB1 LEU 59 HD13 0.04 -0.02 -0.27 -0.04 0.93 0.64 1fcmB1 LEU 59 HD23 0.11 -0.02 -0.24 -0.04 0.89 0.71 1fcmB1 GLY 60 H 0.07 0.12 -0.15 -0.55 8.43 7.92 1fcmB1 GLY 60 HA2 0.16 0.19 0.37 -0.51 4.01 4.21 1fcmB1 GLY 60 HA3 0.11 -0.04 0.35 -0.51 4.01 3.93 1fcmB1 SER 61 H 0.11 -0.03 0.41 -0.55 8.46 8.40 1fcmB1 SER 61 HA 0.15 0.35 0.61 -0.75 4.49 4.84 1fcmB1 SER 61 HB2 0.08 -0.06 0.27 -0.04 3.95 4.19 1fcmB1 SER 61 HB3 0.09 0.08 0.20 -0.04 3.93 4.26 1fcmB1 VAL 62 H 0.11 0.35 -0.31 -0.55 8.24 7.84 1fcmB1 VAL 62 HA 0.03 0.15 0.36 -0.75 4.13 3.91 1fcmB1 VAL 62 HB 0.13 0.14 -0.06 -0.04 2.12 2.30 1fcmB1 VAL 62 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1fcmB1 VAL 62 HG23 0.14 -0.01 -0.39 -0.04 0.95 0.66 1fcmB1 SER 63 H 0.12 0.53 -0.52 -0.55 8.46 8.04 1fcmB1 SER 63 HA 0.32 -0.01 0.26 -0.75 4.49 4.30 1fcmB1 SER 63 HB2 0.10 0.19 -0.36 -0.04 3.95 3.84 1fcmB1 SER 63 HB3 0.08 -0.04 -0.14 -0.04 3.93 3.79 1fcmB1 LYS 64 H 0.07 0.66 -0.52 -0.55 8.42 8.08 1fcmB1 LYS 64 HA 0.10 0.06 0.50 -0.75 4.32 4.23 1fcmB1 LYS 64 HB2 0.05 0.32 0.24 -0.04 1.87 2.44 1fcmB1 LYS 64 HB3 0.08 -0.07 0.13 -0.04 1.79 1.89 1fcmB1 LYS 64 HG2 0.15 -0.11 0.15 -0.04 1.46 1.61 1fcmB1 LYS 64 HG3 0.12 0.18 0.22 -0.04 1.46 1.95 1fcmB1 LYS 64 HD2 0.13 0.04 0.21 -0.04 1.69 2.03 1fcmB1 LYS 64 HD3 0.24 0.01 0.11 -0.04 1.68 1.99 1fcmB1 LYS 64 HE2 0.23 -0.06 0.02 -0.04 2.99 3.14 1fcmB1 LYS 64 HE3 0.17 0.03 0.10 -0.04 2.99 3.25 1fcmB1 THR 65 H -0.17 0.49 -0.27 -0.55 8.28 7.78 1fcmB1 THR 65 HA -0.43 0.13 0.54 -0.75 4.39 3.87 1fcmB1 THR 65 HB -1.76 0.03 0.03 -0.04 4.32 2.57 1fcmB1 THR 65 HG23 -1.52 0.03 -0.12 -0.04 1.22 -0.43 1fcmB1 PHE 66 H 0.10 0.23 -0.35 -0.55 8.34 7.76 1fcmB1 PHE 66 HA 0.04 0.08 0.39 -0.75 4.62 4.37 1fcmB1 PHE 66 HB2 -0.11 0.21 0.06 -0.04 3.15 3.27 1fcmB1 PHE 66 HB3 -0.22 -0.07 -0.06 -0.04 3.06 2.67 1fcmB1 PHE 66 HD2 -0.49 -0.01 -0.06 -0.04 7.28 6.69 1fcmB1 PHE 66 HE2 -0.80 0.01 -0.17 -0.04 7.38 6.38 1fcmB1 PHE 66 HZ -0.93 -0.03 -0.16 -0.04 7.32 6.16 1fcmB1 THR 67 H 0.17 0.37 -0.29 -0.55 8.28 7.99 1fcmB1 THR 67 HA 0.21 -0.02 0.44 -0.75 4.39 4.26 1fcmB1 THR 67 HB 0.18 0.12 0.12 -0.04 4.32 4.70 1fcmB1 THR 67 HG23 0.25 -0.02 0.04 -0.04 1.22 1.44 1fcmB1 GLY 68 H 0.11 0.50 -0.22 -0.55 8.43 8.27 1fcmB1 GLY 68 HA2 0.18 -0.02 0.38 -0.51 4.01 4.04 1fcmB1 GLY 68 HA3 0.09 0.30 0.16 -0.51 4.01 4.04 1fcmB1 VAL 69 H 0.22 0.61 -0.14 -0.55 8.24 8.37 1fcmB1 VAL 69 HA 0.20 0.10 0.33 -0.75 4.13 4.00 1fcmB1 VAL 69 HB 0.47 0.03 0.09 -0.04 2.12 2.68 1fcmB1 VAL 69 HG13 0.29 -0.02 -0.19 -0.04 0.97 1.01 1fcmB1 VAL 69 HG23 0.32 0.04 0.04 -0.04 0.95 1.31 1fcmB1 LEU 70 H 0.13 0.53 -0.26 -0.55 8.37 8.22 1fcmB1 LEU 70 HA -0.00 0.02 0.32 -0.75 4.35 3.94 1fcmB1 LEU 70 HB2 -0.11 0.06 0.04 -0.04 1.64 1.59 1fcmB1 LEU 70 HB3 -0.01 0.07 0.07 -0.04 1.64 1.73 1fcmB1 LEU 70 HG -0.16 0.02 -0.25 -0.04 1.64 1.21 1fcmB1 LEU 70 HD13 -0.18 -0.02 -0.19 -0.04 0.93 0.50 1fcmB1 LEU 70 HD23 -0.59 -0.03 -0.12 -0.04 0.89 0.10 1fcmB1 GLY 71 H 0.15 0.61 -0.26 -0.55 8.43 8.39 1fcmB1 GLY 71 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1fcmB1 GLY 71 HA3 0.39 0.11 0.28 -0.51 4.01 4.28 1fcmB1 GLY 72 H 0.16 0.71 -0.10 -0.55 8.43 8.65 1fcmB1 GLY 72 HA2 0.11 -0.05 0.38 -0.51 4.01 3.94 1fcmB1 GLY 72 HA3 0.11 0.19 0.38 -0.51 4.01 4.18 1fcmB1 ASP 73 H 0.07 0.62 -0.24 -0.55 8.40 8.31 1fcmB1 ASP 73 HA 0.03 0.15 0.52 -0.75 4.63 4.57 1fcmB1 ASP 73 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 1fcmB1 ASP 73 HB3 0.01 0.11 0.14 -0.04 2.70 2.92 1fcmB1 ALA 74 H 0.01 0.54 -0.27 -0.55 8.40 8.13 1fcmB1 ALA 74 HA -0.03 0.01 0.47 -0.75 4.34 4.04 1fcmB1 ALA 74 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 1fcmB1 ILE 75 H 0.03 0.47 -0.14 -0.55 8.25 8.06 1fcmB1 ILE 75 HA 0.03 0.21 0.56 -0.75 4.18 4.23 1fcmB1 ILE 75 HB 0.06 0.15 0.21 -0.04 1.89 2.27 1fcmB1 ILE 75 HG12 0.07 -0.10 -0.11 -0.04 1.49 1.31 1fcmB1 ILE 75 HG13 0.07 0.26 0.09 -0.04 1.21 1.60 1fcmB1 ILE 75 HG23 0.05 -0.00 0.02 -0.04 0.93 0.96 1fcmB1 ILE 75 HD13 0.09 -0.04 -0.07 -0.04 0.88 0.83 1fcmB1 ALA 76 H 0.03 0.59 0.01 -0.55 8.40 8.49 1fcmB1 ALA 76 HA 0.02 -0.00 0.34 -0.75 4.34 3.95 1fcmB1 ALA 76 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1fcmB1 ARG 77 H 0.01 0.36 -0.53 -0.55 8.46 7.74 1fcmB1 ARG 77 HA 0.00 -0.03 0.49 -0.75 4.34 4.05 1fcmB1 ARG 77 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1fcmB1 ARG 77 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.73 1fcmB1 ARG 77 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 1fcmB1 ARG 77 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 1fcmB1 ARG 77 HD2 -0.03 0.04 -0.08 -0.04 3.22 3.11 1fcmB1 ARG 77 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1fcmB1 GLY 78 H 0.01 0.64 -0.38 -0.55 8.43 8.15 1fcmB1 GLY 78 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1fcmB1 GLY 78 HA3 0.02 0.05 0.61 -0.51 4.01 4.17 1fcmB1 GLU 79 H -0.00 0.52 0.07 -0.55 8.60 8.64 1fcmB1 GLU 79 HA 0.03 0.18 0.78 -0.75 4.29 4.53 1fcmB1 GLU 79 HB2 -0.05 0.03 0.00 -0.04 2.09 2.04 1fcmB1 GLU 79 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 1fcmB1 GLU 79 HG2 -0.01 0.00 -0.13 -0.04 2.34 2.17 1fcmB1 GLU 79 HG3 -0.01 0.03 -0.27 -0.04 2.34 2.05 1fcmB1 ILE 80 H 0.01 0.27 -0.03 -0.55 8.25 7.96 1fcmB1 ILE 80 HA 0.10 0.13 0.55 -0.75 4.18 4.20 1fcmB1 ILE 80 HB -0.22 -0.04 -0.01 -0.04 1.89 1.58 1fcmB1 ILE 80 HG12 -0.07 -0.06 -0.34 -0.04 1.49 0.99 1fcmB1 ILE 80 HG13 0.00 -0.07 -0.34 -0.04 1.21 0.76 1fcmB1 ILE 80 HG23 -0.42 0.00 -0.23 -0.04 0.93 0.25 1fcmB1 ILE 80 HD13 -0.09 0.05 -0.05 -0.04 0.88 0.75 1fcmB1 LYS 81 H 0.19 0.25 0.15 -0.55 8.42 8.46 1fcmB1 LYS 81 HA 0.08 0.23 0.88 -0.75 4.32 4.76 1fcmB1 LYS 81 HB2 0.11 -0.10 0.07 -0.04 1.87 1.91 1fcmB1 LYS 81 HB3 0.07 -0.01 0.08 -0.04 1.79 1.88 1fcmB1 LYS 81 HG2 0.07 0.16 -0.29 -0.04 1.46 1.37 1fcmB1 LYS 81 HG3 0.11 0.02 -0.15 -0.04 1.46 1.39 1fcmB1 LYS 81 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.62 1fcmB1 LYS 81 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 1fcmB1 LYS 81 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1fcmB1 LYS 81 HE3 0.05 0.08 -0.09 -0.04 2.99 2.99 1fcmB1 LEU 82 H 0.07 0.26 0.11 -0.55 8.37 8.26 1fcmB1 LEU 82 HA 0.08 0.08 0.33 -0.75 4.35 4.09 1fcmB1 LEU 82 HB2 0.03 0.04 0.06 -0.04 1.64 1.72 1fcmB1 LEU 82 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1fcmB1 LEU 82 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 1fcmB1 LEU 82 HD13 -0.14 0.03 -0.04 -0.04 0.93 0.74 1fcmB1 LEU 82 HD23 -0.08 0.00 -0.17 -0.04 0.89 0.60 1fcmB1 SER 83 H 0.07 0.03 -0.40 -0.55 8.46 7.61 1fcmB1 SER 83 HA 0.04 0.12 0.56 -0.75 4.49 4.46 1fcmB1 SER 83 HB2 0.05 0.04 0.02 -0.04 3.95 4.03 1fcmB1 SER 83 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 1fcmB1 ASP 84 H 0.13 0.20 -0.32 -0.55 8.40 7.87 1fcmB1 ASP 84 HA 0.09 0.10 0.45 -0.75 4.63 4.52 1fcmB1 ASP 84 HB2 0.30 0.28 0.24 -0.04 2.71 3.50 1fcmB1 ASP 84 HB3 0.22 0.09 0.02 -0.04 2.70 2.99 1fcmB1 PRO 85 HA 0.17 0.12 0.45 -0.51 4.44 4.68 1fcmB1 PRO 85 HB2 0.09 -0.04 0.03 -0.04 2.28 2.32 1fcmB1 PRO 85 HB3 0.11 0.17 0.09 -0.04 2.02 2.35 1fcmB1 PRO 85 HG2 -0.00 -0.09 0.04 -0.04 2.03 1.94 1fcmB1 PRO 85 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 1fcmB1 PRO 85 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1fcmB1 PRO 85 HD3 0.06 0.24 0.20 -0.04 3.65 4.11 1fcmB1 THR 86 H 0.22 0.61 0.24 -0.55 8.28 8.81 1fcmB1 THR 86 HA 0.22 0.03 0.33 -0.75 4.39 4.21 1fcmB1 THR 86 HB 0.24 0.07 0.09 -0.04 4.32 4.68 1fcmB1 THR 86 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.02 1fcmB1 THR 87 H 0.08 0.15 -0.30 -0.55 8.28 7.66 1fcmB1 THR 87 HA -0.00 0.16 0.32 -0.75 4.39 4.11 1fcmB1 THR 87 HB 0.02 -0.04 -0.07 -0.04 4.32 4.19 1fcmB1 THR 87 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1fcmB1 LYS 88 H -0.09 0.36 -0.54 -0.55 8.42 7.59 1fcmB1 LYS 88 HA -0.15 0.10 0.50 -0.75 4.32 4.01 1fcmB1 LYS 88 HB2 -0.24 -0.03 0.04 -0.04 1.87 1.60 1fcmB1 LYS 88 HB3 -0.80 0.11 0.02 -0.04 1.79 1.08 1fcmB1 LYS 88 HG2 -0.77 0.03 -0.17 -0.04 1.46 0.52 1fcmB1 LYS 88 HG3 -0.25 -0.02 0.05 -0.04 1.46 1.19 1fcmB1 LYS 88 HD2 -0.17 -0.02 0.02 -0.04 1.69 1.47 1fcmB1 LYS 88 HD3 -0.36 -0.01 -0.01 -0.04 1.68 1.26 1fcmB1 LYS 88 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.90 1fcmB1 LYS 88 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.85 1fcmB1 TYR 89 H -0.08 0.25 -0.16 -0.55 8.29 7.75 1fcmB1 TYR 89 HA 0.02 0.20 0.82 -0.75 4.56 4.84 1fcmB1 TYR 89 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 1fcmB1 TYR 89 HB3 -0.05 0.04 0.20 -0.04 2.98 3.13 1fcmB1 TYR 89 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 1fcmB1 TYR 89 HE2 0.03 0.06 -0.01 -0.04 6.85 6.89 1fcmB1 TRP 90 H 0.14 0.12 -0.68 -0.55 7.97 7.01 1fcmB1 TRP 90 HA -0.05 0.10 0.52 -0.75 4.62 4.44 1fcmB1 TRP 90 HB2 -0.10 0.09 -0.16 -0.04 3.23 3.02 1fcmB1 TRP 90 HB3 -0.18 0.03 0.14 -0.04 3.23 3.18 1fcmB1 TRP 90 HD1 -0.06 -0.02 -0.05 -0.04 7.22 7.06 1fcmB1 TRP 90 HE1 -0.04 -0.03 -0.02 -0.04 10.20 10.08 1fcmB1 TRP 90 HE3 -0.41 0.08 -0.04 -0.04 7.59 7.18 1fcmB1 TRP 90 HZ2 0.01 -0.06 -0.03 -0.04 7.44 7.32 1fcmB1 TRP 90 HZ3 -0.52 0.02 -0.06 -0.04 7.13 6.53 1fcmB1 TRP 90 HH2 0.21 -0.04 -0.31 -0.04 7.19 7.00 1fcmB1 PRO 91 HA 0.00 0.26 0.35 -0.51 4.44 4.54 1fcmB1 PRO 91 HB2 0.06 -0.07 -0.03 -0.04 2.28 2.20 1fcmB1 PRO 91 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 1fcmB1 PRO 91 HG2 0.05 0.00 0.00 -0.04 2.03 2.05 1fcmB1 PRO 91 HG3 0.03 0.18 0.02 -0.04 2.03 2.22 1fcmB1 PRO 91 HD2 0.20 0.02 -0.02 -0.04 3.68 3.83 1fcmB1 PRO 91 HD3 0.13 0.16 -0.36 -0.04 3.65 3.54 1fcmB1 GLU 92 H 0.12 0.01 -0.50 -0.55 8.60 7.68 1fcmB1 GLU 92 HA -0.10 0.06 0.39 -0.75 4.29 3.88 1fcmB1 GLU 92 HB2 -0.36 -0.00 -0.01 -0.04 2.09 1.67 1fcmB1 GLU 92 HB3 -0.16 -0.04 0.02 -0.04 1.99 1.77 1fcmB1 GLU 92 HG2 0.05 0.02 -0.02 -0.04 2.34 2.35 1fcmB1 GLU 92 HG3 0.19 0.00 -0.02 -0.04 2.34 2.47 1fcmB1 LEU 93 H -0.76 0.49 -0.14 -0.55 8.37 7.42 1fcmB1 LEU 93 HA -0.72 -0.07 0.39 -0.75 4.35 3.20 1fcmB1 LEU 93 HB2 -1.46 -0.08 0.08 -0.04 1.64 0.14 1fcmB1 LEU 93 HB3 -0.54 0.08 0.11 -0.04 1.64 1.24 1fcmB1 LEU 93 HG -1.38 0.02 -0.11 -0.04 1.64 0.13 1fcmB1 LEU 93 HD13 -1.13 0.00 -0.15 -0.04 0.93 -0.39 1fcmB1 LEU 93 HD23 -1.57 -0.01 -0.09 -0.04 0.89 -0.81 1fcmB1 THR 94 H -0.22 0.26 0.46 -0.55 8.28 8.23 1fcmB1 THR 94 HA -0.05 0.17 0.56 -0.75 4.39 4.31 1fcmB1 THR 94 HB -0.06 -0.09 0.11 -0.04 4.32 4.25 1fcmB1 THR 94 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.11 1fcmB1 ALA 95 H 0.01 0.03 0.07 -0.55 8.40 7.97 1fcmB1 ALA 95 HA 0.07 -0.02 0.42 -0.75 4.34 4.06 1fcmB1 ALA 95 HB3 0.26 0.03 0.15 -0.04 1.41 1.81 1fcmB1 LYS 96 H 0.05 0.12 0.23 -0.55 8.42 8.26 1fcmB1 LYS 96 HA 0.06 0.14 0.44 -0.75 4.32 4.20 1fcmB1 LYS 96 HB2 0.01 0.02 0.09 -0.04 1.87 1.94 1fcmB1 LYS 96 HB3 0.01 0.02 0.18 -0.04 1.79 1.97 1fcmB1 LYS 96 HG2 -0.00 -0.06 0.16 -0.04 1.46 1.51 1fcmB1 LYS 96 HG3 -0.03 0.06 -0.05 -0.04 1.46 1.39 1fcmB1 LYS 96 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1fcmB1 LYS 96 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 1fcmB1 LYS 96 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 1fcmB1 LYS 96 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1fcmB1 GLN 97 H -0.00 0.12 -0.18 -0.55 8.47 7.86 1fcmB1 GLN 97 HA -0.11 0.05 0.39 -0.75 4.36 3.93 1fcmB1 GLN 97 HB2 -0.38 0.03 0.11 -0.04 2.15 1.87 1fcmB1 GLN 97 HB3 -0.21 -0.03 0.11 -0.04 2.02 1.85 1fcmB1 GLN 97 HG2 -0.43 0.01 -0.30 -0.04 2.40 1.64 1fcmB1 GLN 97 HG3 -0.46 0.13 -0.10 -0.04 2.39 1.92 1fcmB1 GLN 97 HE21 0.10 0.14 -0.08 -0.04 6.97 7.08 1fcmB1 GLN 97 HE22 0.07 0.35 -0.07 -0.04 7.69 8.01 1fcmB1 TRP 98 H 0.22 0.45 -0.52 -0.55 7.97 7.57 1fcmB1 TRP 98 HA 0.13 0.12 0.66 -0.75 4.62 4.78 1fcmB1 TRP 98 HB2 0.02 0.28 -0.07 -0.04 3.23 3.42 1fcmB1 TRP 98 HB3 0.05 -0.09 0.02 -0.04 3.23 3.17 1fcmB1 TRP 98 HD1 0.03 -0.05 -0.09 -0.04 7.22 7.06 1fcmB1 TRP 98 HE1 0.17 0.53 0.06 -0.04 10.20 10.92 1fcmB1 TRP 98 HE3 0.08 -0.01 0.05 -0.04 7.59 7.66 1fcmB1 TRP 98 HZ2 0.15 0.02 0.02 -0.04 7.44 7.59 1fcmB1 TRP 98 HZ3 -0.06 -0.05 -0.05 -0.04 7.13 6.93 1fcmB1 TRP 98 HH2 -0.32 -0.05 -0.06 -0.04 7.19 6.72 1fcmB1 ASN 99 H 0.13 0.47 -0.18 -0.55 8.53 8.40 1fcmB1 ASN 99 HA 0.13 0.02 0.28 -0.75 4.76 4.44 1fcmB1 ASN 99 HB2 0.06 0.28 0.23 -0.04 2.88 3.41 1fcmB1 ASN 99 HB3 0.06 -0.04 0.03 -0.04 2.79 2.80 1fcmB1 ASN 99 HD21 0.05 -0.04 0.04 -0.04 7.03 7.03 1fcmB1 ASN 99 HD22 0.07 0.06 0.08 -0.04 7.74 7.90 1fcmB1 GLY 100 H 0.07 0.14 -0.22 -0.55 8.43 7.88 1fcmB1 GLY 100 HA2 0.13 0.20 0.88 -0.51 4.01 4.71 1fcmB1 GLY 100 HA3 0.09 -0.01 0.33 -0.51 4.01 3.91 1fcmB1 ILE 101 H 0.20 0.61 -0.19 -0.55 8.25 8.32 1fcmB1 ILE 101 HA 0.15 0.08 0.84 -0.75 4.18 4.50 1fcmB1 ILE 101 HB 0.46 0.02 0.25 -0.04 1.89 2.58 1fcmB1 ILE 101 HG12 -0.05 0.04 0.06 -0.04 1.49 1.49 1fcmB1 ILE 101 HG13 -0.00 0.01 0.09 -0.04 1.21 1.27 1fcmB1 ILE 101 HG23 0.25 -0.03 -0.06 -0.04 0.93 1.05 1fcmB1 ILE 101 HD13 -0.38 -0.02 0.01 -0.04 0.88 0.44 1fcmB1 THR 102 H 0.89 0.16 0.15 -0.55 8.28 8.93 1fcmB1 THR 102 HA 0.24 0.10 0.69 -0.75 4.39 4.67 1fcmB1 THR 102 HB 0.12 0.14 -0.11 -0.04 4.32 4.43 1fcmB1 THR 102 HG23 0.18 0.03 -0.15 -0.04 1.22 1.25 1fcmB1 LEU 103 H 0.19 0.73 0.11 -0.55 8.37 8.85 1fcmB1 LEU 103 HA 0.23 -0.00 0.39 -0.75 4.35 4.22 1fcmB1 LEU 103 HB2 0.18 0.04 0.09 -0.04 1.64 1.90 1fcmB1 LEU 103 HB3 0.33 -0.04 -0.01 -0.04 1.64 1.88 1fcmB1 LEU 103 HG 0.34 0.18 -0.09 -0.04 1.64 2.03 1fcmB1 LEU 103 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 1fcmB1 LEU 103 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 1fcmB1 LEU 104 H 0.01 0.45 -0.13 -0.55 8.37 8.14 1fcmB1 LEU 104 HA -0.18 0.07 0.39 -0.75 4.35 3.87 1fcmB1 LEU 104 HB2 -0.09 0.01 0.03 -0.04 1.64 1.55 1fcmB1 LEU 104 HB3 -0.19 -0.05 0.05 -0.04 1.64 1.40 1fcmB1 LEU 104 HG 0.17 -0.03 -0.44 -0.04 1.64 1.30 1fcmB1 LEU 104 HD13 -0.23 0.00 -0.06 -0.04 0.93 0.61 1fcmB1 LEU 104 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 1fcmB1 HIS 105 H -0.12 0.12 -0.25 -0.55 8.41 7.61 1fcmB1 HIS 105 HA 0.12 0.02 0.20 -0.75 4.63 4.22 1fcmB1 HIS 105 HB2 0.14 0.21 0.06 -0.04 3.26 3.62 1fcmB1 HIS 105 HB3 0.09 -0.09 -0.28 -0.04 3.20 2.87 1fcmB1 HIS 105 HD2 0.16 -0.02 -0.06 -0.04 6.97 7.01 1fcmB1 HIS 105 HE1 0.17 0.12 0.06 -0.04 7.75 8.05 1fcmB1 LEU 106 H 0.18 0.46 -0.24 -0.55 8.37 8.22 1fcmB1 LEU 106 HA 0.10 -0.08 0.34 -0.75 4.35 3.97 1fcmB1 LEU 106 HB2 0.19 0.07 0.09 -0.04 1.64 1.95 1fcmB1 LEU 106 HB3 0.16 0.12 -0.05 -0.04 1.64 1.83 1fcmB1 LEU 106 HG 0.27 0.08 -0.08 -0.04 1.64 1.87 1fcmB1 LEU 106 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.86 1fcmB1 LEU 106 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.04 1fcmB1 ALA 107 H -0.17 0.59 -0.10 -0.55 8.40 8.17 1fcmB1 ALA 107 HA -0.37 -0.04 0.40 -0.75 4.34 3.57 1fcmB1 ALA 107 HB3 -1.28 0.01 0.11 -0.04 1.41 0.21 1fcmB1 THR 108 H -0.15 0.29 -0.53 -0.55 8.28 7.34 1fcmB1 THR 108 HA -0.47 0.29 1.07 -0.75 4.39 4.53 1fcmB1 THR 108 HB 0.15 -0.04 0.09 -0.04 4.32 4.48 1fcmB1 THR 108 HG23 -0.06 0.05 -0.16 -0.04 1.22 1.00 1fcmB1 TYR 109 H -0.15 0.38 -0.11 -0.55 8.29 7.86 1fcmB1 TYR 109 HA 0.01 -0.02 0.35 -0.75 4.56 4.15 1fcmB1 TYR 109 HB2 -0.04 0.22 0.18 -0.04 3.06 3.38 1fcmB1 TYR 109 HB3 0.01 0.02 -0.17 -0.04 2.98 2.80 1fcmB1 TYR 109 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 1fcmB1 TYR 109 HE2 0.05 0.03 0.01 -0.04 6.85 6.91 1fcmB1 THR 110 H -0.00 0.45 -0.13 -0.55 8.28 8.05 1fcmB1 THR 110 HA -0.11 0.47 1.00 -0.75 4.39 4.99 1fcmB1 THR 110 HB -0.53 -0.16 0.10 -0.04 4.32 3.69 1fcmB1 THR 110 HG23 -1.04 0.09 -0.34 -0.04 1.22 -0.10 1fcmB1 ALA 111 H 0.07 0.17 -0.21 -0.55 8.40 7.89 1fcmB1 ALA 111 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1fcmB1 ALA 111 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.26 1fcmB1 GLY 112 H 0.17 0.01 -0.23 -0.55 8.43 7.83 1fcmB1 GLY 112 HA2 0.36 0.04 0.04 -0.51 4.01 3.94 1fcmB1 GLY 112 HA3 0.26 0.43 0.91 -0.51 4.01 5.09 1fcmB1 GLY 113 H 0.38 0.08 0.05 -0.55 8.43 8.40 1fcmB1 GLY 113 HA2 0.50 0.09 0.23 -0.51 4.01 4.31 1fcmB1 GLY 113 HA3 0.15 0.11 0.92 -0.51 4.01 4.69 1fcmB1 LEU 114 H 0.11 -0.08 -0.11 -0.55 8.37 7.74 1fcmB1 LEU 114 HA -0.36 0.09 0.29 -0.75 4.35 3.62 1fcmB1 LEU 114 HB2 -0.06 -0.07 -0.02 -0.04 1.64 1.45 1fcmB1 LEU 114 HB3 -0.09 0.02 -0.23 -0.04 1.64 1.30 1fcmB1 LEU 114 HG -1.02 -0.05 -0.15 -0.04 1.64 0.38 1fcmB1 LEU 114 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 1fcmB1 LEU 114 HD23 -1.48 0.03 -0.12 -0.04 0.89 -0.73 1fcmB1 PRO 115 HA 0.13 0.09 0.43 -0.51 4.44 4.59 1fcmB1 PRO 115 HB2 0.14 0.01 0.09 -0.04 2.28 2.48 1fcmB1 PRO 115 HB3 0.20 0.06 0.15 -0.04 2.02 2.40 1fcmB1 PRO 115 HG2 0.30 -0.05 -0.05 -0.04 2.03 2.20 1fcmB1 PRO 115 HG3 0.51 0.04 0.07 -0.04 2.03 2.61 1fcmB1 PRO 115 HD2 -0.07 0.02 0.07 -0.04 3.68 3.66 1fcmB1 PRO 115 HD3 0.10 0.20 0.17 -0.04 3.65 4.08 1fcmB1 LEU 116 H 0.08 0.18 0.20 -0.55 8.37 8.28 1fcmB1 LEU 116 HA 0.05 0.08 0.64 -0.75 4.35 4.37 1fcmB1 LEU 116 HB2 0.03 0.22 0.19 -0.04 1.64 2.04 1fcmB1 LEU 116 HB3 0.04 -0.06 0.16 -0.04 1.64 1.75 1fcmB1 LEU 116 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 1fcmB1 LEU 116 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 1fcmB1 LEU 116 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1fcmB1 LEU 117 H 0.07 0.15 -0.21 -0.55 8.37 7.83 1fcmB1 LEU 117 HA 0.07 0.15 0.98 -0.75 4.35 4.80 1fcmB1 LEU 117 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 1fcmB1 LEU 117 HB3 0.00 0.13 -0.10 -0.04 1.64 1.63 1fcmB1 LEU 117 HG 0.01 -0.06 -0.33 -0.04 1.64 1.22 1fcmB1 LEU 117 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1fcmB1 LEU 117 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 1fcmB1 VAL 118 H 0.06 0.15 0.03 -0.55 8.24 7.93 1fcmB1 VAL 118 HA -0.20 0.13 0.54 -0.75 4.13 3.84 1fcmB1 VAL 118 HB -0.00 0.02 0.01 -0.04 2.12 2.11 1fcmB1 VAL 118 HG13 -0.27 0.02 -0.13 -0.04 0.97 0.55 1fcmB1 VAL 118 HG23 0.15 -0.01 -0.12 -0.04 0.95 0.92 1fcmB1 PRO 119 HA -0.12 0.03 0.44 -0.51 4.44 4.29 1fcmB1 PRO 119 HB2 -0.27 -0.07 0.10 -0.04 2.28 2.00 1fcmB1 PRO 119 HB3 -0.12 0.03 0.10 -0.04 2.02 1.98 1fcmB1 PRO 119 HG2 -0.28 0.07 0.08 -0.04 2.03 1.86 1fcmB1 PRO 119 HG3 -0.15 0.10 0.06 -0.04 2.03 2.00 1fcmB1 PRO 119 HD2 -1.52 0.04 0.18 -0.04 3.68 2.35 1fcmB1 PRO 119 HD3 -0.72 0.25 0.27 -0.04 3.65 3.40 1fcmB1 ASP 120 H -0.05 0.15 0.17 -0.55 8.40 8.12 1fcmB1 ASP 120 HA -0.02 0.11 0.41 -0.75 4.63 4.38 1fcmB1 ASP 120 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 1fcmB1 ASP 120 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.59 1fcmB1 GLU 121 H -0.06 0.01 -0.40 -0.55 8.60 7.60 1fcmB1 GLU 121 HA -0.02 0.11 0.44 -0.75 4.29 4.07 1fcmB1 GLU 121 HB2 -0.04 -0.01 -0.01 -0.04 2.09 1.98 1fcmB1 GLU 121 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.92 1fcmB1 GLU 121 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 1fcmB1 GLU 121 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1fcmB1 VAL 122 H -0.09 0.39 -0.27 -0.55 8.24 7.72 1fcmB1 VAL 122 HA -0.02 -0.10 0.37 -0.75 4.13 3.63 1fcmB1 VAL 122 HB -0.13 0.20 0.07 -0.04 2.12 2.22 1fcmB1 VAL 122 HG13 0.00 -0.05 -0.31 -0.04 0.97 0.57 1fcmB1 VAL 122 HG23 -0.25 -0.02 -0.03 -0.04 0.95 0.61 1fcmB1 LYS 123 H 0.01 -0.06 0.19 -0.55 8.42 8.01 1fcmB1 LYS 123 HA 0.01 0.21 0.87 -0.75 4.32 4.65 1fcmB1 LYS 123 HB2 0.01 -0.23 0.21 -0.04 1.87 1.83 1fcmB1 LYS 123 HB3 0.01 0.00 0.03 -0.04 1.79 1.80 1fcmB1 LYS 123 HG2 0.00 0.40 -0.11 -0.04 1.46 1.70 1fcmB1 LYS 123 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1fcmB1 LYS 123 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 1fcmB1 LYS 123 HD3 0.00 0.13 -0.28 -0.04 1.68 1.49 1fcmB1 LYS 123 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1fcmB1 LYS 123 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 1fcmB1 SER 124 H 0.03 0.08 0.17 -0.55 8.46 8.19 1fcmB1 SER 124 HA 0.02 0.19 0.35 -0.75 4.49 4.30 1fcmB1 SER 124 HB2 0.03 -0.03 0.25 -0.04 3.95 4.16 1fcmB1 SER 124 HB3 0.03 0.15 0.19 -0.04 3.93 4.26 1fcmB1 SER 125 H 0.04 0.20 0.22 -0.55 8.46 8.37 1fcmB1 SER 125 HA 0.06 0.15 0.49 -0.75 4.49 4.44 1fcmB1 SER 125 HB2 0.06 -0.01 0.09 -0.04 3.95 4.04 1fcmB1 SER 125 HB3 0.06 0.08 0.06 -0.04 3.93 4.09 1fcmB1 SER 126 H 0.07 0.01 -0.06 -0.55 8.46 7.92 1fcmB1 SER 126 HA 0.10 0.14 0.38 -0.75 4.49 4.37 1fcmB1 SER 126 HB2 0.05 -0.10 0.11 -0.04 3.95 3.97 1fcmB1 SER 126 HB3 0.06 0.09 -0.10 -0.04 3.93 3.93 1fcmB1 ASP 127 H 0.07 0.02 -0.29 -0.55 8.40 7.66 1fcmB1 ASP 127 HA 0.08 0.10 0.34 -0.75 4.63 4.39 1fcmB1 ASP 127 HB2 0.05 0.20 -0.07 -0.04 2.71 2.85 1fcmB1 ASP 127 HB3 0.03 0.06 0.02 -0.04 2.70 2.78 1fcmB1 LEU 128 H 0.14 0.28 -0.49 -0.55 8.37 7.76 1fcmB1 LEU 128 HA 0.23 0.04 0.37 -0.75 4.35 4.23 1fcmB1 LEU 128 HB2 0.16 0.05 0.06 -0.04 1.64 1.86 1fcmB1 LEU 128 HB3 0.30 0.13 0.09 -0.04 1.64 2.13 1fcmB1 LEU 128 HG 0.60 0.04 -0.09 -0.04 1.64 2.15 1fcmB1 LEU 128 HD13 0.28 -0.01 -0.02 -0.04 0.93 1.14 1fcmB1 LEU 128 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1fcmB1 LEU 129 H 0.31 0.43 -0.06 -0.55 8.37 8.51 1fcmB1 LEU 129 HA 0.09 0.04 0.36 -0.75 4.35 4.08 1fcmB1 LEU 129 HB2 0.39 -0.00 0.09 -0.04 1.64 2.08 1fcmB1 LEU 129 HB3 0.15 0.07 0.13 -0.04 1.64 1.95 1fcmB1 LEU 129 HG -0.07 0.01 -0.19 -0.04 1.64 1.36 1fcmB1 LEU 129 HD13 -0.58 0.01 -0.09 -0.04 0.93 0.23 1fcmB1 LEU 129 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1fcmB1 ARG 130 H 0.13 0.40 -0.35 -0.55 8.46 8.09 1fcmB1 ARG 130 HA 0.05 0.04 0.36 -0.75 4.34 4.04 1fcmB1 ARG 130 HB2 0.10 0.04 0.12 -0.04 1.90 2.12 1fcmB1 ARG 130 HB3 0.09 -0.01 -0.07 -0.04 1.80 1.76 1fcmB1 ARG 130 HG2 0.05 -0.00 -0.03 -0.04 1.67 1.65 1fcmB1 ARG 130 HG3 0.07 0.09 -0.02 -0.04 1.67 1.76 1fcmB1 ARG 130 HD2 0.06 0.01 -0.04 -0.04 3.22 3.20 1fcmB1 ARG 130 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1fcmB1 PHE 131 H 0.23 0.61 0.03 -0.55 8.34 8.66 1fcmB1 PHE 131 HA 0.04 0.01 0.43 -0.75 4.62 4.34 1fcmB1 PHE 131 HB2 -0.04 -0.05 0.12 -0.04 3.15 3.14 1fcmB1 PHE 131 HB3 -0.13 0.08 0.21 -0.04 3.06 3.18 1fcmB1 PHE 131 HD2 -0.34 -0.01 0.02 -0.04 7.28 6.91 1fcmB1 PHE 131 HE2 -0.17 -0.00 -0.00 -0.04 7.38 7.17 1fcmB1 PHE 131 HZ -0.06 0.04 0.01 -0.04 7.32 7.26 1fcmB1 TYR 132 H 0.06 0.54 -0.16 -0.55 8.29 8.18 1fcmB1 TYR 132 HA -0.06 0.05 0.49 -0.75 4.56 4.29 1fcmB1 TYR 132 HB2 -0.15 0.09 0.08 -0.04 3.06 3.04 1fcmB1 TYR 132 HB3 -0.32 -0.00 -0.03 -0.04 2.98 2.59 1fcmB1 TYR 132 HD2 0.29 0.02 -0.06 -0.04 7.15 7.36 1fcmB1 TYR 132 HE2 0.10 -0.03 -0.05 -0.04 6.85 6.84 1fcmB1 GLN 133 H 0.05 0.50 -0.09 -0.55 8.47 8.39 1fcmB1 GLN 133 HA 0.18 -0.02 0.52 -0.75 4.36 4.28 1fcmB1 GLN 133 HB2 0.00 0.12 0.18 -0.04 2.15 2.41 1fcmB1 GLN 133 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1fcmB1 GLN 133 HG2 -0.28 0.04 0.06 -0.04 2.40 2.18 1fcmB1 GLN 133 HG3 -0.12 -0.03 0.03 -0.04 2.39 2.23 1fcmB1 GLN 133 HE21 -0.05 -0.09 0.17 -0.04 6.97 6.96 1fcmB1 GLN 133 HE22 -0.07 0.09 0.09 -0.04 7.69 7.76 1fcmB1 ASN 134 H 0.13 0.36 -0.36 -0.55 8.53 8.12 1fcmB1 ASN 134 HA 0.07 0.14 0.86 -0.75 4.76 5.08 1fcmB1 ASN 134 HB2 0.12 0.11 0.08 -0.04 2.88 3.15 1fcmB1 ASN 134 HB3 0.08 -0.08 0.03 -0.04 2.79 2.78 1fcmB1 ASN 134 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.92 1fcmB1 ASN 134 HD22 0.08 -0.04 -0.09 -0.04 7.74 7.64 1fcmB1 TRP 135 H 0.29 0.19 -0.20 -0.55 7.97 7.71 1fcmB1 TRP 135 HA -0.05 -0.06 0.39 -0.75 4.62 4.16 1fcmB1 TRP 135 HB2 -0.31 0.00 0.09 -0.04 3.23 2.98 1fcmB1 TRP 135 HB3 0.03 0.10 0.11 -0.04 3.23 3.42 1fcmB1 TRP 135 HD1 -0.03 -0.03 -0.04 -0.04 7.22 7.08 1fcmB1 TRP 135 HE1 -0.06 0.14 -0.46 -0.04 10.20 9.78 1fcmB1 TRP 135 HE3 -0.51 0.09 -0.16 -0.04 7.59 6.96 1fcmB1 TRP 135 HZ2 -0.12 -0.09 -0.69 -0.04 7.44 6.50 1fcmB1 TRP 135 HZ3 -1.19 0.04 -0.16 -0.04 7.13 5.79 1fcmB1 TRP 135 HH2 -0.32 0.17 -0.26 -0.04 7.19 6.74 1fcmB1 GLN 136 H -0.61 0.12 0.13 -0.55 8.47 7.56 1fcmB1 GLN 136 HA -0.82 0.23 0.99 -0.75 4.36 4.01 1fcmB1 GLN 136 HB2 -0.34 -0.07 0.12 -0.04 2.15 1.82 1fcmB1 GLN 136 HB3 -0.40 0.05 -0.02 -0.04 2.02 1.60 1fcmB1 GLN 136 HG2 -0.20 0.18 -0.24 -0.04 2.40 2.10 1fcmB1 GLN 136 HG3 -0.19 -0.09 -0.02 -0.04 2.39 2.05 1fcmB1 GLN 136 HE21 -0.15 -0.14 -0.00 -0.04 6.97 6.64 1fcmB1 GLN 136 HE22 -0.11 0.05 -0.11 -0.04 7.69 7.48 1fcmB1 PRO 137 HA -0.84 0.01 0.34 -0.51 4.44 3.43 1fcmB1 PRO 137 HB2 -0.40 -0.03 0.02 -0.04 2.28 1.82 1fcmB1 PRO 137 HB3 -0.33 0.20 0.15 -0.04 2.02 2.00 1fcmB1 PRO 137 HG2 -0.51 0.01 0.09 -0.04 2.03 1.58 1fcmB1 PRO 137 HG3 -1.29 0.04 0.01 -0.04 2.03 0.75 1fcmB1 PRO 137 HD2 -0.59 0.06 0.15 -0.04 3.68 3.25 1fcmB1 PRO 137 HD3 -0.98 0.26 0.23 -0.04 3.65 3.12 1fcmB1 ALA 138 H -0.31 0.46 0.40 -0.55 8.40 8.40 1fcmB1 ALA 138 HA -0.62 0.10 0.74 -0.75 4.34 3.80 1fcmB1 ALA 138 HB3 -1.38 -0.02 0.10 -0.04 1.41 0.06 1fcmB1 TRP 139 H -0.11 0.42 0.12 -0.55 7.97 7.85 1fcmB1 TRP 139 HA -0.05 0.13 0.61 -0.75 4.62 4.55 1fcmB1 TRP 139 HB2 -0.02 -0.07 -0.17 -0.04 3.23 2.92 1fcmB1 TRP 139 HB3 -0.03 -0.05 0.04 -0.04 3.23 3.14 1fcmB1 TRP 139 HD1 -0.03 -0.02 0.01 -0.04 7.22 7.14 1fcmB1 TRP 139 HE1 -0.02 -0.03 -0.06 -0.04 10.20 10.06 1fcmB1 TRP 139 HE3 0.02 -0.14 -0.51 -0.04 7.59 6.93 1fcmB1 TRP 139 HZ2 -0.00 0.00 -0.05 -0.04 7.44 7.35 1fcmB1 TRP 139 HZ3 0.04 -0.03 -0.15 -0.04 7.13 6.96 1fcmB1 TRP 139 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 1fcmB1 ALA 140 H 0.18 0.08 0.08 -0.55 8.40 8.19 1fcmB1 ALA 140 HA 0.01 0.15 0.49 -0.75 4.34 4.23 1fcmB1 ALA 140 HB3 0.04 0.00 0.04 -0.04 1.41 1.46 1fcmB1 PRO 141 HA -0.14 0.11 0.39 -0.51 4.44 4.29 1fcmB1 PRO 141 HB2 -0.72 0.02 0.05 -0.04 2.28 1.59 1fcmB1 PRO 141 HB3 -0.28 0.06 0.13 -0.04 2.02 1.89 1fcmB1 PRO 141 HG2 -0.04 0.01 0.10 -0.04 2.03 2.05 1fcmB1 PRO 141 HG3 -0.06 -0.04 -0.03 -0.04 2.03 1.85 1fcmB1 PRO 141 HD2 -0.02 0.01 0.21 -0.04 3.68 3.85 1fcmB1 PRO 141 HD3 -0.05 0.19 0.21 -0.04 3.65 3.96 1fcmB1 GLY 142 H -0.13 0.66 0.32 -0.55 8.43 8.73 1fcmB1 GLY 142 HA2 -0.08 -0.02 0.31 -0.51 4.01 3.71 1fcmB1 GLY 142 HA3 0.40 0.06 0.46 -0.51 4.01 4.42 1fcmB1 THR 143 H -0.10 0.11 -0.01 -0.55 8.28 7.73 1fcmB1 THR 143 HA -0.05 0.29 1.10 -0.75 4.39 4.97 1fcmB1 THR 143 HB -0.05 -0.06 0.02 -0.04 4.32 4.19 1fcmB1 THR 143 HG23 0.04 0.03 -0.28 -0.04 1.22 0.97 1fcmB1 GLN 144 H -0.18 0.09 0.12 -0.55 8.47 7.95 1fcmB1 GLN 144 HA -0.35 0.25 0.85 -0.75 4.36 4.36 1fcmB1 GLN 144 HB2 -0.62 -0.09 -0.13 -0.04 2.15 1.27 1fcmB1 GLN 144 HB3 -0.91 0.02 -0.14 -0.04 2.02 0.95 1fcmB1 GLN 144 HG2 -0.50 -0.12 -0.49 -0.04 2.40 1.25 1fcmB1 GLN 144 HG3 -2.10 0.00 -0.19 -0.04 2.39 0.06 1fcmB1 GLN 144 HE21 -0.24 -0.02 -0.01 -0.04 6.97 6.66 1fcmB1 GLN 144 HE22 -0.28 -0.07 -0.11 -0.04 7.69 7.18 1fcmB1 ARG 145 H -0.26 0.70 0.25 -0.55 8.46 8.60 1fcmB1 ARG 145 HA -0.12 0.25 0.75 -0.75 4.34 4.46 1fcmB1 ARG 145 HB2 -0.16 -0.02 -0.10 -0.04 1.90 1.59 1fcmB1 ARG 145 HB3 -0.09 0.02 0.12 -0.04 1.80 1.80 1fcmB1 ARG 145 HG2 0.03 -0.07 -0.24 -0.04 1.67 1.35 1fcmB1 ARG 145 HG3 0.09 0.16 -0.04 -0.04 1.67 1.83 1fcmB1 ARG 145 HD2 0.07 -0.02 -0.12 -0.04 3.22 3.11 1fcmB1 ARG 145 HD3 0.02 -0.00 -0.10 -0.04 3.22 3.10 1fcmB1 LEU 146 H 0.06 0.57 0.17 -0.55 8.37 8.63 1fcmB1 LEU 146 HA -0.01 0.17 0.59 -0.75 4.35 4.33 1fcmB1 LEU 146 HB2 0.17 -0.07 -0.23 -0.04 1.64 1.47 1fcmB1 LEU 146 HB3 0.20 -0.11 0.06 -0.04 1.64 1.75 1fcmB1 LEU 146 HG 0.09 0.16 -0.23 -0.04 1.64 1.62 1fcmB1 LEU 146 HD13 0.15 0.00 -0.11 -0.04 0.93 0.94 1fcmB1 LEU 146 HD23 0.29 0.00 -0.16 -0.04 0.89 0.98 1fcmB1 GLU 147 H -0.14 0.25 0.01 -0.55 8.60 8.17 1fcmB1 GLU 147 HA -1.09 -0.01 0.32 -0.75 4.29 2.75 1fcmB1 GLU 147 HB2 -0.16 0.06 0.18 -0.04 2.09 2.13 1fcmB1 GLU 147 HB3 -0.30 -0.10 0.01 -0.04 1.99 1.56 1fcmB1 GLU 147 HG2 -0.49 -0.04 0.06 -0.04 2.34 1.83 1fcmB1 GLU 147 HG3 -0.17 0.22 0.14 -0.04 2.34 2.49 1fcmB1 ALA 148 H -0.34 0.14 0.19 -0.55 8.40 7.84 1fcmB1 ALA 148 HA 0.02 0.04 0.69 -0.75 4.34 4.35 1fcmB1 ALA 148 HB3 0.11 0.14 -0.26 -0.04 1.41 1.36 1fcmB1 ASN 149 H 0.10 0.56 0.28 -0.55 8.53 8.92 1fcmB1 ASN 149 HA 0.17 0.07 0.54 -0.75 4.76 4.79 1fcmB1 ASN 149 HB2 0.15 0.11 0.19 -0.04 2.88 3.29 1fcmB1 ASN 149 HB3 0.22 -0.04 0.01 -0.04 2.79 2.94 1fcmB1 ASN 149 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 1fcmB1 ASN 149 HD22 0.15 -0.06 0.07 -0.04 7.74 7.87 1fcmB1 SER 150 H 0.15 0.35 -0.31 -0.55 8.46 8.11 1fcmB1 SER 150 HA 0.24 0.01 0.27 -0.75 4.49 4.26 1fcmB1 SER 150 HB2 0.38 -0.04 -0.05 -0.04 3.95 4.19 1fcmB1 SER 150 HB3 0.21 -0.06 -0.31 -0.04 3.93 3.74 1fcmB1 SER 151 H 0.18 0.24 -0.60 -0.55 8.46 7.74 1fcmB1 SER 151 HA 0.12 0.08 0.66 -0.75 4.49 4.60 1fcmB1 SER 151 HB2 0.13 -0.04 0.01 -0.04 3.95 4.01 1fcmB1 SER 151 HB3 0.29 0.12 0.21 -0.04 3.93 4.51 1fcmB1 ILE 152 H 0.23 0.44 0.14 -0.55 8.25 8.51 1fcmB1 ILE 152 HA 0.10 0.09 0.32 -0.75 4.18 3.95 1fcmB1 ILE 152 HB 0.05 0.11 0.15 -0.04 1.89 2.16 1fcmB1 ILE 152 HG12 0.13 0.02 0.06 -0.04 1.49 1.65 1fcmB1 ILE 152 HG13 0.16 -0.09 -0.15 -0.04 1.21 1.09 1fcmB1 ILE 152 HG23 0.26 0.10 0.16 -0.04 0.93 1.41 1fcmB1 ILE 152 HD13 0.02 0.00 0.08 -0.04 0.88 0.94 1fcmB1 GLY 153 H 0.12 0.52 -0.17 -0.55 8.43 8.36 1fcmB1 GLY 153 HA2 -0.07 -0.01 0.22 -0.51 4.01 3.64 1fcmB1 GLY 153 HA3 0.01 0.15 0.24 -0.51 4.01 3.90 1fcmB1 LEU 154 H 0.08 0.33 -0.43 -0.55 8.37 7.81 1fcmB1 LEU 154 HA -0.12 -0.06 0.32 -0.75 4.35 3.73 1fcmB1 LEU 154 HB2 -0.12 0.04 0.08 -0.04 1.64 1.59 1fcmB1 LEU 154 HB3 -0.04 0.17 0.04 -0.04 1.64 1.76 1fcmB1 LEU 154 HG -0.14 0.01 -0.17 -0.04 1.64 1.29 1fcmB1 LEU 154 HD13 -0.32 -0.03 0.03 -0.04 0.93 0.57 1fcmB1 LEU 154 HD23 -0.72 0.00 -0.04 -0.04 0.89 0.09 1fcmB1 PHE 155 H 0.14 0.37 -0.51 -0.55 8.34 7.78 1fcmB1 PHE 155 HA -0.05 0.01 0.41 -0.75 4.62 4.23 1fcmB1 PHE 155 HB2 -0.02 -0.09 -0.05 -0.04 3.15 2.94 1fcmB1 PHE 155 HB3 -0.04 0.21 0.11 -0.04 3.06 3.30 1fcmB1 PHE 155 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.21 1fcmB1 PHE 155 HE2 -0.03 0.04 -0.08 -0.04 7.38 7.28 1fcmB1 PHE 155 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.15 1fcmB1 GLY 156 H -0.03 0.61 -0.08 -0.55 8.43 8.38 1fcmB1 GLY 156 HA2 -0.28 0.04 0.37 -0.51 4.01 3.63 1fcmB1 GLY 156 HA3 -0.26 0.01 0.34 -0.51 4.01 3.59 1fcmB1 ALA 157 H -0.31 0.52 -0.10 -0.55 8.40 7.97 1fcmB1 ALA 157 HA -0.22 -0.09 0.37 -0.75 4.34 3.64 1fcmB1 ALA 157 HB3 -0.29 -0.00 0.08 -0.04 1.41 1.15 1fcmB1 LEU 158 H -0.26 0.51 -0.23 -0.55 8.37 7.84 1fcmB1 LEU 158 HA -0.21 0.08 0.61 -0.75 4.35 4.08 1fcmB1 LEU 158 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 1fcmB1 LEU 158 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.52 1fcmB1 LEU 158 HG -0.20 0.19 0.08 -0.04 1.64 1.67 1fcmB1 LEU 158 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 1fcmB1 LEU 158 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.47 1fcmB1 ALA 159 H -0.45 0.59 -0.09 -0.55 8.40 7.91 1fcmB1 ALA 159 HA -0.45 0.00 0.33 -0.75 4.34 3.47 1fcmB1 ALA 159 HB3 -0.61 0.03 0.06 -0.04 1.41 0.85 1fcmB1 VAL 160 H -0.17 0.27 -0.36 -0.55 8.24 7.42 1fcmB1 VAL 160 HA -0.13 0.11 0.63 -0.75 4.13 3.99 1fcmB1 VAL 160 HB -0.08 -0.03 -0.07 -0.04 2.12 1.90 1fcmB1 VAL 160 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 1fcmB1 VAL 160 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1fcmB1 LYS 161 H -0.16 0.38 -0.23 -0.55 8.42 7.86 1fcmB1 LYS 161 HA -0.07 -0.04 0.35 -0.75 4.32 3.80 1fcmB1 LYS 161 HB2 -0.04 0.18 0.21 -0.04 1.87 2.18 1fcmB1 LYS 161 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1fcmB1 LYS 161 HG2 -0.15 0.08 0.26 -0.04 1.46 1.61 1fcmB1 LYS 161 HG3 -0.09 0.14 0.17 -0.04 1.46 1.64 1fcmB1 LYS 161 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.54 1fcmB1 LYS 161 HD3 -0.20 -0.08 0.05 -0.04 1.68 1.40 1fcmB1 LYS 161 HE2 -0.06 0.01 0.07 -0.04 2.99 2.96 1fcmB1 LYS 161 HE3 -0.09 -0.10 0.01 -0.04 2.99 2.77 1fcmB1 PRO 162 HA 0.02 0.03 0.43 -0.51 4.44 4.41 1fcmB1 PRO 162 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.22 1fcmB1 PRO 162 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1fcmB1 PRO 162 HG2 -0.11 0.25 0.09 -0.04 2.03 2.21 1fcmB1 PRO 162 HG3 0.17 -0.05 0.07 -0.04 2.03 2.19 1fcmB1 PRO 162 HD2 -0.18 0.26 -0.21 -0.04 3.68 3.51 1fcmB1 PRO 162 HD3 -0.14 0.16 0.09 -0.04 3.65 3.73 1fcmB1 SER 163 H -0.06 0.25 -0.29 -0.55 8.46 7.81 1fcmB1 SER 163 HA -0.03 0.07 0.37 -0.75 4.49 4.14 1fcmB1 SER 163 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.91 1fcmB1 SER 163 HB3 -0.06 0.02 0.10 -0.04 3.93 3.94 1fcmB1 GLY 164 H -0.04 0.61 -0.43 -0.55 8.43 8.03 1fcmB1 GLY 164 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1fcmB1 GLY 164 HA3 -0.02 0.03 0.46 -0.51 4.01 3.97 1fcmB1 LEU 165 H -0.05 0.08 -0.60 -0.55 8.37 7.25 1fcmB1 LEU 165 HA -0.04 0.12 0.75 -0.75 4.35 4.42 1fcmB1 LEU 165 HB2 -0.08 0.00 -0.06 -0.04 1.64 1.45 1fcmB1 LEU 165 HB3 -0.08 -0.15 0.01 -0.04 1.64 1.38 1fcmB1 LEU 165 HG -0.05 0.27 -0.17 -0.04 1.64 1.64 1fcmB1 LEU 165 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1fcmB1 LEU 165 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1fcmB1 SER 166 H -0.04 0.08 0.14 -0.55 8.46 8.09 1fcmB1 SER 166 HA -0.02 0.19 0.51 -0.75 4.49 4.41 1fcmB1 SER 166 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1fcmB1 SER 166 HB3 -0.02 0.14 0.11 -0.04 3.93 4.12 1fcmB1 PHE 167 H 0.09 0.19 0.11 -0.55 8.34 8.18 1fcmB1 PHE 167 HA -0.14 0.18 0.26 -0.75 4.62 4.17 1fcmB1 PHE 167 HB2 -0.13 0.10 0.08 -0.04 3.15 3.16 1fcmB1 PHE 167 HB3 -0.11 -0.14 0.08 -0.04 3.06 2.85 1fcmB1 PHE 167 HD2 -0.14 0.03 -0.20 -0.04 7.28 6.93 1fcmB1 PHE 167 HE2 -0.13 0.12 -0.25 -0.04 7.38 7.07 1fcmB1 PHE 167 HZ -0.08 0.12 -0.11 -0.04 7.32 7.21 1fcmB1 GLU 168 H 0.07 0.08 -0.16 -0.55 8.60 8.04 1fcmB1 GLU 168 HA -0.22 0.09 0.28 -0.75 4.29 3.68 1fcmB1 GLU 168 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1fcmB1 GLU 168 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 1fcmB1 GLU 168 HG2 0.00 0.06 -0.28 -0.04 2.34 2.09 1fcmB1 GLU 168 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1fcmB1 GLN 169 H -0.09 0.14 -0.40 -0.55 8.47 7.57 1fcmB1 GLN 169 HA -0.10 0.09 0.53 -0.75 4.36 4.13 1fcmB1 GLN 169 HB2 -0.07 -0.08 0.15 -0.04 2.15 2.12 1fcmB1 GLN 169 HB3 -0.07 0.09 -0.03 -0.04 2.02 1.96 1fcmB1 GLN 169 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 1fcmB1 GLN 169 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 1fcmB1 GLN 169 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 1fcmB1 GLN 169 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 1fcmB1 ALA 170 H -0.18 0.56 -0.07 -0.55 8.40 8.16 1fcmB1 ALA 170 HA -0.16 0.04 0.33 -0.75 4.34 3.79 1fcmB1 ALA 170 HB3 -0.22 0.04 -0.00 -0.04 1.41 1.18 1fcmB1 MET 171 H -0.51 0.67 -0.18 -0.55 8.47 7.90 1fcmB1 MET 171 HA -0.55 0.05 0.27 -0.75 4.52 3.55 1fcmB1 MET 171 HB2 -0.98 0.04 -0.04 -0.04 2.15 1.13 1fcmB1 MET 171 HB3 -0.69 0.00 0.00 -0.04 2.03 1.30 1fcmB1 MET 171 HG2 -0.95 -0.03 -0.16 -0.04 2.63 1.45 1fcmB1 MET 171 HG3 -2.07 -0.06 -0.23 -0.04 2.56 0.16 1fcmB1 MET 171 HE3 -0.34 0.00 -0.27 -0.04 2.10 1.45 1fcmB1 GLN 172 H -0.34 0.53 -0.19 -0.55 8.47 7.92 1fcmB1 GLN 172 HA -0.25 -0.00 0.49 -0.75 4.36 3.84 1fcmB1 GLN 172 HB2 -0.13 0.07 0.20 -0.04 2.15 2.24 1fcmB1 GLN 172 HB3 -0.12 -0.03 -0.01 -0.04 2.02 1.82 1fcmB1 GLN 172 HG2 -0.17 0.00 0.07 -0.04 2.40 2.27 1fcmB1 GLN 172 HG3 -0.11 0.05 0.12 -0.04 2.39 2.41 1fcmB1 GLN 172 HE21 0.16 -0.03 -0.03 -0.04 6.97 7.03 1fcmB1 GLN 172 HE22 0.15 -0.11 0.01 -0.04 7.69 7.70 1fcmB1 THR 173 H -0.18 0.67 -0.05 -0.55 8.28 8.17 1fcmB1 THR 173 HA -0.09 0.10 0.70 -0.75 4.39 4.34 1fcmB1 THR 173 HB -0.07 -0.02 0.03 -0.04 4.32 4.22 1fcmB1 THR 173 HG23 -0.07 -0.00 0.00 -0.04 1.22 1.11 1fcmB1 ARG 174 H -0.18 0.62 0.00 -0.55 8.46 8.35 1fcmB1 ARG 174 HA -0.06 0.16 0.82 -0.75 4.34 4.51 1fcmB1 ARG 174 HB2 -0.15 0.24 0.09 -0.04 1.90 2.03 1fcmB1 ARG 174 HB3 -0.08 -0.03 -0.03 -0.04 1.80 1.63 1fcmB1 ARG 174 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.54 1fcmB1 ARG 174 HG3 -0.07 0.00 -0.15 -0.04 1.67 1.41 1fcmB1 ARG 174 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1fcmB1 ARG 174 HD3 -0.12 0.01 0.05 -0.04 3.22 3.12 1fcmB1 VAL 175 H -0.19 0.18 -0.18 -0.55 8.24 7.50 1fcmB1 VAL 175 HA 0.05 0.24 0.99 -0.75 4.13 4.65 1fcmB1 VAL 175 HB -0.37 0.11 0.16 -0.04 2.12 1.97 1fcmB1 VAL 175 HG13 0.23 -0.00 -0.21 -0.04 0.97 0.95 1fcmB1 VAL 175 HG23 -0.04 0.00 -0.26 -0.04 0.95 0.62 1fcmB1 PHE 176 H -0.27 0.52 0.20 -0.55 8.34 8.25 1fcmB1 PHE 176 HA -0.11 0.00 0.34 -0.75 4.62 4.09 1fcmB1 PHE 176 HB2 -0.28 0.06 0.28 -0.04 3.15 3.18 1fcmB1 PHE 176 HB3 -0.33 0.14 0.07 -0.04 3.06 2.89 1fcmB1 PHE 176 HD2 -0.36 -0.01 -0.07 -0.04 7.28 6.80 1fcmB1 PHE 176 HE2 -0.78 -0.07 -0.19 -0.04 7.38 6.30 1fcmB1 PHE 176 HZ -0.63 -0.03 -0.21 -0.04 7.32 6.41 1fcmB1 GLN 177 H -0.01 0.41 -0.10 -0.55 8.47 8.23 1fcmB1 GLN 177 HA -0.04 -0.00 0.34 -0.75 4.36 3.90 1fcmB1 GLN 177 HB2 -0.04 0.13 0.13 -0.04 2.15 2.32 1fcmB1 GLN 177 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.87 1fcmB1 GLN 177 HG2 -0.08 -0.08 -0.02 -0.04 2.40 2.19 1fcmB1 GLN 177 HG3 -0.08 0.06 0.08 -0.04 2.39 2.40 1fcmB1 GLN 177 HE21 -0.05 -0.06 -0.08 -0.04 6.97 6.74 1fcmB1 GLN 177 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.49 1fcmB1 PRO 178 HA 0.00 0.03 0.35 -0.51 4.44 4.32 1fcmB1 PRO 178 HB2 0.03 0.09 -0.07 -0.04 2.28 2.29 1fcmB1 PRO 178 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 1fcmB1 PRO 178 HG2 -0.01 0.16 -0.13 -0.04 2.03 2.01 1fcmB1 PRO 178 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1fcmB1 PRO 178 HD2 0.01 0.06 -0.77 -0.04 3.68 2.94 1fcmB1 PRO 178 HD3 -0.03 0.18 -0.28 -0.04 3.65 3.48 1fcmB1 LEU 179 H 0.07 0.36 -0.63 -0.55 8.37 7.63 1fcmB1 LEU 179 HA 0.06 0.12 0.57 -0.75 4.35 4.34 1fcmB1 LEU 179 HB2 0.20 0.02 -0.05 -0.04 1.64 1.77 1fcmB1 LEU 179 HB3 0.18 -0.05 0.01 -0.04 1.64 1.74 1fcmB1 LEU 179 HG 0.18 0.20 -0.02 -0.04 1.64 1.96 1fcmB1 LEU 179 HD13 0.45 -0.03 -0.11 -0.04 0.93 1.20 1fcmB1 LEU 179 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.75 1fcmB1 LYS 180 H 0.01 0.47 -0.28 -0.55 8.42 8.07 1fcmB1 LYS 180 HA -0.04 0.02 0.28 -0.75 4.32 3.83 1fcmB1 LYS 180 HB2 0.01 0.28 -0.40 -0.04 1.87 1.72 1fcmB1 LYS 180 HB3 -0.01 -0.15 0.25 -0.04 1.79 1.84 1fcmB1 LYS 180 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1fcmB1 LYS 180 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.37 1fcmB1 LYS 180 HD2 -0.01 0.16 -0.12 -0.04 1.69 1.68 1fcmB1 LYS 180 HD3 0.00 0.05 -0.19 -0.04 1.68 1.51 1fcmB1 LYS 180 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1fcmB1 LYS 180 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.87 1fcmB1 LEU 181 H -0.02 0.66 -0.11 -0.55 8.37 8.35 1fcmB1 LEU 181 HA -0.10 0.05 0.67 -0.75 4.35 4.22 1fcmB1 LEU 181 HB2 -0.34 -0.05 0.19 -0.04 1.64 1.40 1fcmB1 LEU 181 HB3 -0.28 -0.12 0.03 -0.04 1.64 1.23 1fcmB1 LEU 181 HG 0.11 0.12 -0.13 -0.04 1.64 1.70 1fcmB1 LEU 181 HD13 0.18 -0.03 -0.12 -0.04 0.93 0.92 1fcmB1 LEU 181 HD23 0.13 0.03 -0.24 -0.04 0.89 0.77 1fcmB1 ASN 182 H -0.20 0.51 -0.02 -0.55 8.53 8.27 1fcmB1 ASN 182 HA -0.34 0.14 0.49 -0.75 4.76 4.30 1fcmB1 ASN 182 HB2 -0.45 0.01 0.02 -0.04 2.88 2.42 1fcmB1 ASN 182 HB3 -0.36 -0.03 0.13 -0.04 2.79 2.49 1fcmB1 ASN 182 HD21 -0.07 0.01 0.01 -0.04 7.03 6.94 1fcmB1 ASN 182 HD22 -0.11 -0.03 0.02 -0.04 7.74 7.58 1fcmB1 HIS 183 H -0.26 0.07 -0.49 -0.55 8.41 7.18 1fcmB1 HIS 183 HA 0.13 0.19 0.55 -0.75 4.63 4.73 1fcmB1 HIS 183 HB2 -0.04 -0.12 0.04 -0.04 3.26 3.10 1fcmB1 HIS 183 HB3 0.02 0.05 0.12 -0.04 3.20 3.35 1fcmB1 HIS 183 HD2 -0.02 -0.05 -0.11 -0.04 6.97 6.74 1fcmB1 HIS 183 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 1fcmB1 THR 184 H -0.70 0.37 -0.12 -0.55 8.28 7.28 1fcmB1 THR 184 HA -0.39 0.32 0.94 -0.75 4.39 4.50 1fcmB1 THR 184 HB -1.19 0.12 0.06 -0.04 4.32 3.27 1fcmB1 THR 184 HG23 -1.42 0.02 -0.16 -0.04 1.22 -0.39 1fcmB1 TRP 185 H -0.22 0.63 0.24 -0.55 7.97 8.07 1fcmB1 TRP 185 HA -0.13 0.16 0.82 -0.75 4.62 4.71 1fcmB1 TRP 185 HB2 -0.23 -0.01 -0.30 -0.04 3.23 2.65 1fcmB1 TRP 185 HB3 -0.14 -0.00 -0.48 -0.04 3.23 2.57 1fcmB1 TRP 185 HD1 -0.17 0.02 -0.52 -0.04 7.22 6.52 1fcmB1 TRP 185 HE1 -0.06 0.06 -0.19 -0.04 10.20 9.97 1fcmB1 TRP 185 HE3 -0.05 -0.12 0.08 -0.04 7.59 7.46 1fcmB1 TRP 185 HZ2 -0.06 0.03 -0.05 -0.04 7.44 7.32 1fcmB1 TRP 185 HZ3 -0.03 -0.05 0.03 -0.04 7.13 7.03 1fcmB1 TRP 185 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.08 1fcmB1 ILE 186 H 0.24 0.08 0.13 -0.55 8.25 8.15 1fcmB1 ILE 186 HA 0.03 0.34 0.76 -0.75 4.18 4.55 1fcmB1 ILE 186 HB 0.10 -0.07 0.15 -0.04 1.89 2.02 1fcmB1 ILE 186 HG12 0.06 0.09 -0.13 -0.04 1.49 1.47 1fcmB1 ILE 186 HG13 0.12 -0.00 -0.14 -0.04 1.21 1.15 1fcmB1 ILE 186 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1fcmB1 ILE 186 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.66 1fcmB1 ASN 187 H 0.21 0.04 0.10 -0.55 8.53 8.33 1fcmB1 ASN 187 HA -0.01 0.21 0.80 -0.75 4.76 5.01 1fcmB1 ASN 187 HB2 0.05 -0.04 0.11 -0.04 2.88 2.96 1fcmB1 ASN 187 HB3 -0.02 0.07 -0.07 -0.04 2.79 2.73 1fcmB1 ASN 187 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1fcmB1 ASN 187 HD22 0.00 0.08 -0.01 -0.04 7.74 7.77 1fcmB1 VAL 188 H -0.14 0.20 -0.03 -0.55 8.24 7.72 1fcmB1 VAL 188 HA -0.58 0.13 0.50 -0.75 4.13 3.42 1fcmB1 VAL 188 HB -0.36 0.01 -0.12 -0.04 2.12 1.61 1fcmB1 VAL 188 HG13 -0.46 0.01 -0.03 -0.04 0.97 0.45 1fcmB1 VAL 188 HG23 -0.24 0.00 -0.31 -0.04 0.95 0.36 1fcmB1 PRO 189 HA -0.28 0.16 0.46 -0.51 4.44 4.28 1fcmB1 PRO 189 HB2 -0.37 -0.04 0.05 -0.04 2.28 1.87 1fcmB1 PRO 189 HB3 -0.54 0.08 0.08 -0.04 2.02 1.60 1fcmB1 PRO 189 HG2 -0.70 -0.10 -0.00 -0.04 2.03 1.18 1fcmB1 PRO 189 HG3 -1.58 0.11 0.04 -0.04 2.03 0.56 1fcmB1 PRO 189 HD2 -1.24 0.06 0.10 -0.04 3.68 2.56 1fcmB1 PRO 189 HD3 -1.95 0.30 0.27 -0.04 3.65 2.22 1fcmB1 PRO 190 HA -0.08 0.10 0.40 -0.51 4.44 4.35 1fcmB1 PRO 190 HB2 -0.08 -0.05 0.12 -0.04 2.28 2.23 1fcmB1 PRO 190 HB3 -0.06 0.08 0.08 -0.04 2.02 2.07 1fcmB1 PRO 190 HG2 -0.07 0.06 0.09 -0.04 2.03 2.07 1fcmB1 PRO 190 HG3 -0.07 0.08 0.11 -0.04 2.03 2.11 1fcmB1 PRO 190 HD2 -0.16 0.10 0.19 -0.04 3.68 3.77 1fcmB1 PRO 190 HD3 -0.14 0.19 0.20 -0.04 3.65 3.86 1fcmB1 ALA 191 H -0.13 0.11 -0.18 -0.55 8.40 7.66 1fcmB1 ALA 191 HA -0.05 0.07 0.33 -0.75 4.34 3.93 1fcmB1 ALA 191 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 1fcmB1 GLU 192 H -0.20 0.51 -0.36 -0.55 8.60 8.00 1fcmB1 GLU 192 HA -0.06 0.16 0.73 -0.75 4.29 4.36 1fcmB1 GLU 192 HB2 -0.34 0.10 -0.04 -0.04 2.09 1.76 1fcmB1 GLU 192 HB3 -0.14 -0.04 -0.03 -0.04 1.99 1.74 1fcmB1 GLU 192 HG2 -0.10 -0.07 -0.16 -0.04 2.34 1.97 1fcmB1 GLU 192 HG3 -0.14 -0.00 -0.09 -0.04 2.34 2.07 1fcmB1 GLU 193 H -0.10 0.44 -0.18 -0.55 8.60 8.21 1fcmB1 GLU 193 HA 0.00 -0.00 0.29 -0.75 4.29 3.83 1fcmB1 GLU 193 HB2 -0.05 0.33 0.23 -0.04 2.09 2.57 1fcmB1 GLU 193 HB3 -0.02 -0.02 -0.09 -0.04 1.99 1.82 1fcmB1 GLU 193 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1fcmB1 GLU 193 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 1fcmB1 LYS 194 H -0.03 0.16 -0.48 -0.55 8.42 7.52 1fcmB1 LYS 194 HA 0.00 0.12 0.51 -0.75 4.32 4.20 1fcmB1 LYS 194 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 1fcmB1 LYS 194 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1fcmB1 LYS 194 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.43 1fcmB1 LYS 194 HG3 -0.01 0.03 -0.27 -0.04 1.46 1.16 1fcmB1 LYS 194 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1fcmB1 LYS 194 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1fcmB1 LYS 194 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1fcmB1 LYS 194 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1fcmB1 ASN 195 H -0.02 0.58 -0.25 -0.55 8.53 8.30 1fcmB1 ASN 195 HA -0.00 0.15 0.78 -0.75 4.76 4.93 1fcmB1 ASN 195 HB2 -0.04 0.07 0.06 -0.04 2.88 2.93 1fcmB1 ASN 195 HB3 -0.04 0.09 -0.02 -0.04 2.79 2.77 1fcmB1 ASN 195 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.88 1fcmB1 ASN 195 HD22 -0.04 0.00 0.05 -0.04 7.74 7.71 1fcmB1 TYR 196 H 0.05 0.21 -0.13 -0.55 8.29 7.87 1fcmB1 TYR 196 HA -0.18 -0.06 0.46 -0.75 4.56 4.02 1fcmB1 TYR 196 HB2 -0.17 -0.05 0.04 -0.04 3.06 2.83 1fcmB1 TYR 196 HB3 -0.20 0.08 0.05 -0.04 2.98 2.87 1fcmB1 TYR 196 HD2 -0.24 0.01 0.02 -0.04 7.15 6.90 1fcmB1 TYR 196 HE2 -0.47 -0.06 -0.06 -0.04 6.85 6.22 1fcmB1 ALA 197 H 0.15 0.33 0.31 -0.55 8.40 8.64 1fcmB1 ALA 197 HA 0.00 0.10 0.68 -0.75 4.34 4.37 1fcmB1 ALA 197 HB3 -0.04 0.00 0.18 -0.04 1.41 1.51 1fcmB1 TRP 198 H 0.21 0.51 0.38 -0.55 7.97 8.53 1fcmB1 TRP 198 HA 0.08 0.10 0.79 -0.75 4.62 4.84 1fcmB1 TRP 198 HB2 -0.21 -0.04 0.20 -0.04 3.23 3.14 1fcmB1 TRP 198 HB3 -0.57 -0.01 0.21 -0.04 3.23 2.82 1fcmB1 TRP 198 HD1 -0.03 -0.05 0.08 -0.04 7.22 7.17 1fcmB1 TRP 198 HE1 -0.11 0.00 -0.03 -0.04 10.20 10.02 1fcmB1 TRP 198 HE3 -0.49 -0.08 -0.08 -0.04 7.59 6.90 1fcmB1 TRP 198 HZ2 -0.20 -0.00 -0.05 -0.04 7.44 7.15 1fcmB1 TRP 198 HZ3 -0.48 -0.06 -0.16 -0.04 7.13 6.39 1fcmB1 TRP 198 HH2 -0.29 -0.01 -0.06 -0.04 7.19 6.79 1fcmB1 GLY 199 H 0.12 0.26 0.39 -0.55 8.43 8.67 1fcmB1 GLY 199 HA2 -0.97 0.27 0.85 -0.51 4.01 3.64 1fcmB1 GLY 199 HA3 -0.55 -0.18 0.26 -0.51 4.01 3.04 1fcmB1 TYR 200 H -0.11 0.57 0.25 -0.55 8.29 8.44 1fcmB1 TYR 200 HA -0.00 0.30 0.84 -0.75 4.56 4.94 1fcmB1 TYR 200 HB2 -0.02 0.17 0.21 -0.04 3.06 3.38 1fcmB1 TYR 200 HB3 -0.01 -0.12 -0.06 -0.04 2.98 2.75 1fcmB1 TYR 200 HD2 -0.02 0.11 -0.29 -0.04 7.15 6.91 1fcmB1 TYR 200 HE2 0.01 0.01 -0.12 -0.04 6.85 6.70 1fcmB1 ARG 201 H 0.06 0.61 0.05 -0.55 8.46 8.63 1fcmB1 ARG 201 HA 0.07 0.13 0.90 -0.75 4.34 4.68 1fcmB1 ARG 201 HB2 0.05 0.15 -0.21 -0.04 1.90 1.85 1fcmB1 ARG 201 HB3 0.04 -0.02 0.05 -0.04 1.80 1.83 1fcmB1 ARG 201 HG2 0.04 -0.03 -0.11 -0.04 1.67 1.53 1fcmB1 ARG 201 HG3 0.05 0.11 0.11 -0.04 1.67 1.89 1fcmB1 ARG 201 HD2 0.04 -0.09 -0.08 -0.04 3.22 3.05 1fcmB1 ARG 201 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1fcmB1 GLU 202 H 0.05 0.23 0.14 -0.55 8.60 8.47 1fcmB1 GLU 202 HA 0.03 0.05 0.37 -0.75 4.29 3.99 1fcmB1 GLU 202 HB2 0.02 0.15 -0.14 -0.04 2.09 2.09 1fcmB1 GLU 202 HB3 0.02 0.00 0.24 -0.04 1.99 2.21 1fcmB1 GLU 202 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1fcmB1 GLU 202 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1fcmB1 GLY 203 H 0.06 0.10 -0.16 -0.55 8.43 7.89 1fcmB1 GLY 203 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 1fcmB1 GLY 203 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 1fcmB1 LYS 204 H 0.06 0.45 -0.67 -0.55 8.42 7.70 1fcmB1 LYS 204 HA 0.00 0.08 0.90 -0.75 4.32 4.55 1fcmB1 LYS 204 HB2 -0.00 0.10 0.13 -0.04 1.87 2.06 1fcmB1 LYS 204 HB3 -0.05 0.07 0.05 -0.04 1.79 1.82 1fcmB1 LYS 204 HG2 -0.01 0.09 0.01 -0.04 1.46 1.51 1fcmB1 LYS 204 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1fcmB1 LYS 204 HD2 -0.07 -0.02 0.07 -0.04 1.69 1.63 1fcmB1 LYS 204 HD3 -0.05 0.02 0.07 -0.04 1.68 1.68 1fcmB1 LYS 204 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.92 1fcmB1 LYS 204 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 1fcmB1 ALA 205 H -0.14 0.05 0.20 -0.55 8.40 7.96 1fcmB1 ALA 205 HA -0.66 0.35 0.60 -0.75 4.34 3.88 1fcmB1 ALA 205 HB3 -0.71 -0.03 0.13 -0.04 1.41 0.75 1fcmB1 VAL 206 H 0.06 0.25 0.34 -0.55 8.24 8.34 1fcmB1 VAL 206 HA 0.16 0.12 0.63 -0.75 4.13 4.28 1fcmB1 VAL 206 HB 0.13 -0.05 -0.16 -0.04 2.12 2.00 1fcmB1 VAL 206 HG13 0.02 0.05 -0.28 -0.04 0.97 0.71 1fcmB1 VAL 206 HG23 0.04 0.01 -0.40 -0.04 0.95 0.56 1fcmB1 HIS 207 H 0.28 0.31 0.14 -0.55 8.41 8.60 1fcmB1 HIS 207 HA 0.16 0.11 0.90 -0.75 4.63 5.05 1fcmB1 HIS 207 HB2 0.06 -0.03 0.02 -0.04 3.26 3.27 1fcmB1 HIS 207 HB3 -0.01 0.11 0.01 -0.04 3.20 3.26 1fcmB1 HIS 207 HD2 -0.02 0.32 0.15 -0.04 6.97 7.37 1fcmB1 HIS 207 HE1 -1.95 0.03 -0.14 -0.04 7.75 5.65 1fcmB1 VAL 208 H 0.18 0.10 0.10 -0.55 8.24 8.07 1fcmB1 VAL 208 HA 0.13 -0.06 0.42 -0.75 4.13 3.87 1fcmB1 VAL 208 HB 0.14 -0.09 0.14 -0.04 2.12 2.27 1fcmB1 VAL 208 HG13 0.12 0.02 -0.08 -0.04 0.97 0.99 1fcmB1 VAL 208 HG23 0.16 0.05 0.00 -0.04 0.95 1.13 1fcmB1 SER 209 H 0.10 0.02 0.20 -0.55 8.46 8.24 1fcmB1 SER 209 HA 0.10 0.18 0.74 -0.75 4.49 4.76 1fcmB1 SER 209 HB2 0.07 0.01 0.08 -0.04 3.95 4.07 1fcmB1 SER 209 HB3 0.07 0.04 0.14 -0.04 3.93 4.13 1fcmB1 PRO 210 HA 0.07 0.01 0.39 -0.51 4.44 4.39 1fcmB1 PRO 210 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1fcmB1 PRO 210 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1fcmB1 PRO 210 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1fcmB1 PRO 210 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1fcmB1 PRO 210 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 1fcmB1 PRO 210 HD3 0.08 0.17 0.25 -0.04 3.65 4.10 1fcmB1 GLY 211 H 0.03 0.18 0.21 -0.55 8.43 8.31 1fcmB1 GLY 211 HA2 0.05 0.13 0.42 -0.51 4.01 4.09 1fcmB1 GLY 211 HA3 0.12 0.12 0.31 -0.51 4.01 4.05 1fcmB1 ALA 212 H 0.02 0.28 0.09 -0.55 8.40 8.24 1fcmB1 ALA 212 HA -0.01 0.00 0.45 -0.75 4.34 4.03 1fcmB1 ALA 212 HB3 0.00 0.06 0.00 -0.04 1.41 1.43 1fcmB1 LEU 213 H -0.06 0.13 0.17 -0.55 8.37 8.06 1fcmB1 LEU 213 HA -0.17 -0.06 0.31 -0.75 4.35 3.68 1fcmB1 LEU 213 HB2 0.02 0.16 -0.30 -0.04 1.64 1.49 1fcmB1 LEU 213 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 1fcmB1 LEU 213 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 1fcmB1 LEU 213 HD13 0.21 0.01 -0.17 -0.04 0.93 0.94 1fcmB1 LEU 213 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.64 1fcmB1 ASP 214 H -0.18 0.29 -0.29 -0.55 8.40 7.67 1fcmB1 ASP 214 HA -1.11 0.14 0.43 -0.75 4.63 3.34 1fcmB1 ASP 214 HB2 -0.45 0.02 -0.08 -0.04 2.71 2.16 1fcmB1 ASP 214 HB3 -0.19 0.10 -0.07 -0.04 2.70 2.50 1fcmB1 ALA 215 H -0.20 0.08 -0.04 -0.55 8.40 7.70 1fcmB1 ALA 215 HA -0.07 0.13 0.33 -0.75 4.34 3.98 1fcmB1 ALA 215 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 1fcmB1 GLU 216 H -0.47 -0.01 -0.29 -0.55 8.60 7.28 1fcmB1 GLU 216 HA -0.55 0.08 0.21 -0.75 4.29 3.28 1fcmB1 GLU 216 HB2 -0.38 0.02 0.07 -0.04 2.09 1.75 1fcmB1 GLU 216 HB3 -0.44 0.09 0.14 -0.04 1.99 1.74 1fcmB1 GLU 216 HG2 -0.78 0.03 0.01 -0.04 2.34 1.56 1fcmB1 GLU 216 HG3 -2.84 0.00 -0.09 -0.04 2.34 -0.64 1fcmB1 ALA 217 H -0.26 0.17 -0.42 -0.55 8.40 7.35 1fcmB1 ALA 217 HA 0.04 0.30 1.17 -0.75 4.34 5.11 1fcmB1 ALA 217 HB3 0.08 -0.00 0.07 -0.04 1.41 1.51 1fcmB1 TYR 218 H -0.36 0.49 0.17 -0.55 8.29 8.04 1fcmB1 TYR 218 HA 0.04 0.35 0.49 -0.75 4.56 4.69 1fcmB1 TYR 218 HB2 0.04 -0.13 0.09 -0.04 3.06 3.02 1fcmB1 TYR 218 HB3 0.04 0.08 -0.32 -0.04 2.98 2.75 1fcmB1 TYR 218 HD2 0.03 -0.02 -0.20 -0.04 7.15 6.92 1fcmB1 TYR 218 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 1fcmB1 GLY 219 H -0.13 0.36 0.15 -0.55 8.43 8.26 1fcmB1 GLY 219 HA2 0.05 0.12 0.54 -0.51 4.01 4.21 1fcmB1 GLY 219 HA3 -0.08 -0.08 0.23 -0.51 4.01 3.57 1fcmB1 VAL 220 H -0.01 0.13 -0.22 -0.55 8.24 7.59 1fcmB1 VAL 220 HA -0.09 0.33 0.91 -0.75 4.13 4.52 1fcmB1 VAL 220 HB -0.14 -0.07 -0.00 -0.04 2.12 1.87 1fcmB1 VAL 220 HG13 -0.59 -0.00 -0.28 -0.04 0.97 0.06 1fcmB1 VAL 220 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 1fcmB1 LYS 221 H -0.17 0.74 0.37 -0.55 8.42 8.80 1fcmB1 LYS 221 HA -0.19 0.29 0.99 -0.75 4.32 4.66 1fcmB1 LYS 221 HB2 -0.28 -0.07 -0.01 -0.04 1.87 1.47 1fcmB1 LYS 221 HB3 -0.40 -0.01 -0.12 -0.04 1.79 1.22 1fcmB1 LYS 221 HG2 -0.90 -0.01 -0.16 -0.04 1.46 0.35 1fcmB1 LYS 221 HG3 -0.35 -0.06 -0.20 -0.04 1.46 0.81 1fcmB1 LYS 221 HD2 -0.16 -0.01 -0.30 -0.04 1.69 1.18 1fcmB1 LYS 221 HD3 -0.25 -0.06 -0.18 -0.04 1.68 1.14 1fcmB1 LYS 221 HE2 -0.15 -0.06 -0.08 -0.04 2.99 2.66 1fcmB1 LYS 221 HE3 -0.09 -0.10 -0.15 -0.04 2.99 2.61 1fcmB1 SER 222 H -0.06 0.55 0.35 -0.55 8.46 8.75 1fcmB1 SER 222 HA -0.11 0.29 0.81 -0.75 4.49 4.72 1fcmB1 SER 222 HB2 -0.21 0.00 -0.50 -0.04 3.95 3.20 1fcmB1 SER 222 HB3 -0.01 0.01 -0.18 -0.04 3.93 3.72 1fcmB1 THR 223 H 0.02 0.08 0.14 -0.55 8.28 7.98 1fcmB1 THR 223 HA 0.21 0.51 0.81 -0.75 4.39 5.18 1fcmB1 THR 223 HB 0.04 0.18 -0.04 -0.04 4.32 4.46 1fcmB1 THR 223 HG23 0.03 0.09 -0.14 -0.04 1.22 1.15 1fcmB1 ILE 224 H 0.15 0.29 0.08 -0.55 8.25 8.22 1fcmB1 ILE 224 HA 0.13 0.09 0.25 -0.75 4.18 3.91 1fcmB1 ILE 224 HB 0.21 0.01 -0.17 -0.04 1.89 1.90 1fcmB1 ILE 224 HG12 0.15 0.03 -0.04 -0.04 1.49 1.58 1fcmB1 ILE 224 HG13 0.15 0.06 0.12 -0.04 1.21 1.50 1fcmB1 ILE 224 HG23 0.14 -0.01 -0.22 -0.04 0.93 0.81 1fcmB1 ILE 224 HD13 -0.18 -0.07 0.00 -0.04 0.88 0.59 1fcmB1 GLU 225 H -0.07 0.24 -0.15 -0.55 8.60 8.06 1fcmB1 GLU 225 HA 0.10 0.10 0.41 -0.75 4.29 4.14 1fcmB1 GLU 225 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1fcmB1 GLU 225 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.98 1fcmB1 GLU 225 HG2 -1.05 0.01 -0.01 -0.04 2.34 1.26 1fcmB1 GLU 225 HG3 -0.46 -0.04 0.09 -0.04 2.34 1.89 1fcmB1 ASP 226 H 0.06 0.11 -0.16 -0.55 8.40 7.86 1fcmB1 ASP 226 HA 0.07 0.13 0.35 -0.75 4.63 4.44 1fcmB1 ASP 226 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1fcmB1 ASP 226 HB3 -0.04 0.05 -0.11 -0.04 2.70 2.56 1fcmB1 MET 227 H 0.14 0.48 -0.35 -0.55 8.47 8.19 1fcmB1 MET 227 HA 0.33 0.03 0.28 -0.75 4.52 4.40 1fcmB1 MET 227 HB2 0.18 0.07 -0.01 -0.04 2.15 2.35 1fcmB1 MET 227 HB3 0.24 0.00 -0.12 -0.04 2.03 2.11 1fcmB1 MET 227 HG2 0.12 0.04 -0.18 -0.04 2.63 2.57 1fcmB1 MET 227 HG3 0.16 -0.01 -0.21 -0.04 2.56 2.46 1fcmB1 MET 227 HE3 0.34 0.01 -0.14 -0.04 2.10 2.27 1fcmB1 ALA 228 H 0.22 0.46 -0.33 -0.55 8.40 8.21 1fcmB1 ALA 228 HA 0.15 0.01 0.33 -0.75 4.34 4.07 1fcmB1 ALA 228 HB3 0.27 0.04 0.06 -0.04 1.41 1.74 1fcmB1 ARG 229 H 0.17 0.56 -0.19 -0.55 8.46 8.44 1fcmB1 ARG 229 HA 0.07 0.01 0.35 -0.75 4.34 4.01 1fcmB1 ARG 229 HB2 0.13 0.05 0.14 -0.04 1.90 2.18 1fcmB1 ARG 229 HB3 0.12 0.07 -0.08 -0.04 1.80 1.87 1fcmB1 ARG 229 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 1fcmB1 ARG 229 HG3 0.09 -0.04 -0.03 -0.04 1.67 1.65 1fcmB1 ARG 229 HD2 0.05 -0.07 -0.03 -0.04 3.22 3.12 1fcmB1 ARG 229 HD3 0.06 0.24 -0.01 -0.04 3.22 3.46 1fcmB1 TRP 230 H 0.36 0.44 -0.23 -0.55 7.97 7.99 1fcmB1 TRP 230 HA 0.04 0.02 0.32 -0.75 4.62 4.25 1fcmB1 TRP 230 HB2 0.21 -0.03 -0.01 -0.04 3.23 3.36 1fcmB1 TRP 230 HB3 0.12 0.15 0.08 -0.04 3.23 3.54 1fcmB1 TRP 230 HD1 0.09 0.01 -0.16 -0.04 7.22 7.13 1fcmB1 TRP 230 HE1 -0.37 0.00 -0.15 -0.04 10.20 9.63 1fcmB1 TRP 230 HE3 0.12 0.03 -0.08 -0.04 7.59 7.62 1fcmB1 TRP 230 HZ2 -0.45 0.00 -0.47 -0.04 7.44 6.48 1fcmB1 TRP 230 HZ3 0.10 0.03 -0.12 -0.04 7.13 7.10 1fcmB1 TRP 230 HH2 -0.02 0.00 -0.09 -0.04 7.19 7.05 1fcmB1 VAL 231 H 0.10 0.53 -0.31 -0.55 8.24 8.02 1fcmB1 VAL 231 HA -0.54 0.05 0.39 -0.75 4.13 3.28 1fcmB1 VAL 231 HB -0.06 0.12 0.02 -0.04 2.12 2.17 1fcmB1 VAL 231 HG13 -0.32 -0.03 -0.24 -0.04 0.97 0.34 1fcmB1 VAL 231 HG23 0.06 0.03 -0.09 -0.04 0.95 0.92 1fcmB1 GLN 232 H -0.09 0.49 -0.18 -0.55 8.47 8.14 1fcmB1 GLN 232 HA -0.22 -0.00 0.40 -0.75 4.36 3.78 1fcmB1 GLN 232 HB2 -0.09 -0.00 -0.06 -0.04 2.15 1.96 1fcmB1 GLN 232 HB3 -0.09 -0.06 -0.03 -0.04 2.02 1.81 1fcmB1 GLN 232 HG2 -0.02 0.27 0.21 -0.04 2.40 2.82 1fcmB1 GLN 232 HG3 -0.01 0.09 0.08 -0.04 2.39 2.50 1fcmB1 GLN 232 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 1fcmB1 GLN 232 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1fcmB1 SER 233 H -0.16 0.57 -0.32 -0.55 8.46 7.99 1fcmB1 SER 233 HA -0.14 0.04 0.26 -0.75 4.49 3.90 1fcmB1 SER 233 HB2 -0.20 0.06 -0.01 -0.04 3.95 3.77 1fcmB1 SER 233 HB3 -0.07 -0.06 -0.06 -0.04 3.93 3.69 1fcmB1 ASN 234 H -0.61 0.36 -0.34 -0.55 8.53 7.39 1fcmB1 ASN 234 HA -0.45 0.06 0.50 -0.75 4.76 4.12 1fcmB1 ASN 234 HB2 -1.16 0.07 0.05 -0.04 2.88 1.80 1fcmB1 ASN 234 HB3 -1.05 -0.02 -0.04 -0.04 2.79 1.64 1fcmB1 ASN 234 HD21 -3.12 -0.13 -0.10 -0.04 7.03 3.64 1fcmB1 ASN 234 HD22 -1.66 0.57 0.02 -0.04 7.74 6.62 1fcmB1 LEU 235 H -0.58 0.33 -0.38 -0.55 8.37 7.19 1fcmB1 LEU 235 HA -0.43 0.02 0.44 -0.75 4.35 3.63 1fcmB1 LEU 235 HB2 -0.33 0.10 0.15 -0.04 1.64 1.51 1fcmB1 LEU 235 HB3 -0.23 -0.08 -0.10 -0.04 1.64 1.19 1fcmB1 LEU 235 HG -0.71 0.08 -0.13 -0.04 1.64 0.84 1fcmB1 LEU 235 HD13 -0.21 -0.04 -0.41 -0.04 0.93 0.23 1fcmB1 LEU 235 HD23 -0.13 0.00 -0.18 -0.04 0.89 0.54 1fcmB1 LYS 236 H -0.22 0.49 -0.18 -0.55 8.42 7.96 1fcmB1 LYS 236 HA -0.12 0.14 0.75 -0.75 4.32 4.34 1fcmB1 LYS 236 HB2 -0.11 0.10 0.16 -0.04 1.87 1.98 1fcmB1 LYS 236 HB3 -0.08 -0.17 0.13 -0.04 1.79 1.63 1fcmB1 LYS 236 HG2 -0.13 -0.02 -0.21 -0.04 1.46 1.06 1fcmB1 LYS 236 HG3 -0.09 -0.00 -0.01 -0.04 1.46 1.32 1fcmB1 LYS 236 HD2 -0.08 0.05 0.00 -0.04 1.69 1.62 1fcmB1 LYS 236 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.53 1fcmB1 LYS 236 HE2 -0.06 -0.07 0.01 -0.04 2.99 2.83 1fcmB1 LYS 236 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.88 1fcmB1 PRO 237 HA -0.10 0.22 0.37 -0.51 4.44 4.42 1fcmB1 PRO 237 HB2 -0.06 0.01 -0.00 -0.04 2.28 2.19 1fcmB1 PRO 237 HB3 -0.11 0.05 0.06 -0.04 2.02 1.99 1fcmB1 PRO 237 HG2 -0.08 -0.08 -0.02 -0.04 2.03 1.81 1fcmB1 PRO 237 HG3 -0.09 0.07 -0.07 -0.04 2.03 1.90 1fcmB1 PRO 237 HD2 -0.13 0.22 -0.20 -0.04 3.68 3.54 1fcmB1 PRO 237 HD3 -0.19 0.34 -0.60 -0.04 3.65 3.16 1fcmB1 LEU 238 H -0.07 0.06 -0.50 -0.55 8.37 7.31 1fcmB1 LEU 238 HA -0.04 0.10 0.40 -0.75 4.35 4.06 1fcmB1 LEU 238 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 1fcmB1 LEU 238 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.53 1fcmB1 LEU 238 HG -0.05 0.00 -0.02 -0.04 1.64 1.53 1fcmB1 LEU 238 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1fcmB1 LEU 238 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1fcmB1 ASP 239 H -0.06 0.26 -0.13 -0.55 8.40 7.93 1fcmB1 ASP 239 HA -0.03 0.00 0.36 -0.75 4.63 4.21 1fcmB1 ASP 239 HB2 -0.05 0.16 0.01 -0.04 2.71 2.79 1fcmB1 ASP 239 HB3 -0.04 -0.05 0.08 -0.04 2.70 2.65 1fcmB1 ILE 240 H -0.04 0.24 -1.07 -0.55 8.25 6.83 1fcmB1 ILE 240 HA -0.02 -0.01 0.68 -0.75 4.18 4.08 1fcmB1 ILE 240 HB -0.02 0.17 0.08 -0.04 1.89 2.08 1fcmB1 ILE 240 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.25 1fcmB1 ILE 240 HG13 -0.06 0.07 -0.09 -0.04 1.21 1.10 1fcmB1 ILE 240 HG23 0.01 -0.05 -0.11 -0.04 0.93 0.73 1fcmB1 ILE 240 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1fcmB1 ASN 241 H -0.01 0.11 0.14 -0.55 8.53 8.23 1fcmB1 ASN 241 HA -0.01 0.09 0.43 -0.75 4.76 4.52 1fcmB1 ASN 241 HB2 -0.00 -0.07 0.04 -0.04 2.88 2.81 1fcmB1 ASN 241 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 1fcmB1 ASN 241 HD21 0.01 0.15 0.02 -0.04 7.03 7.17 1fcmB1 ASN 241 HD22 0.00 -0.11 0.08 -0.04 7.74 7.67 1fcmB1 GLU 242 H 0.00 0.12 0.05 -0.55 8.60 8.22 1fcmB1 GLU 242 HA -0.00 0.01 0.66 -0.75 4.29 4.20 1fcmB1 GLU 242 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1fcmB1 GLU 242 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1fcmB1 GLU 242 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1fcmB1 GLU 242 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1fcmB1 LYS 243 H -0.00 0.16 0.25 -0.55 8.42 8.27 1fcmB1 LYS 243 HA -0.00 0.22 0.43 -0.75 4.32 4.22 1fcmB1 LYS 243 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.96 1fcmB1 LYS 243 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 1fcmB1 LYS 243 HG2 -0.01 0.07 0.08 -0.04 1.46 1.57 1fcmB1 LYS 243 HG3 -0.01 0.07 0.14 -0.04 1.46 1.62 1fcmB1 LYS 243 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1fcmB1 LYS 243 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1fcmB1 LYS 243 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 1fcmB1 LYS 243 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 1fcmB1 THR 244 H -0.00 0.11 -0.09 -0.55 8.28 7.75 1fcmB1 THR 244 HA 0.01 0.10 0.39 -0.75 4.39 4.13 1fcmB1 THR 244 HB 0.00 0.15 0.02 -0.04 4.32 4.46 1fcmB1 THR 244 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 1fcmB1 LEU 245 H 0.01 0.14 -0.44 -0.55 8.37 7.52 1fcmB1 LEU 245 HA 0.04 0.10 0.55 -0.75 4.35 4.28 1fcmB1 LEU 245 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1fcmB1 LEU 245 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1fcmB1 LEU 245 HG 0.07 0.02 -0.10 -0.04 1.64 1.58 1fcmB1 LEU 245 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 1fcmB1 LEU 245 HD23 0.06 0.04 0.01 -0.04 0.89 0.96 1fcmB1 GLN 246 H 0.00 0.36 -0.23 -0.55 8.47 8.05 1fcmB1 GLN 246 HA -0.01 0.13 0.38 -0.75 4.36 4.10 1fcmB1 GLN 246 HB2 -0.01 0.16 0.03 -0.04 2.15 2.29 1fcmB1 GLN 246 HB3 -0.01 0.08 0.20 -0.04 2.02 2.26 1fcmB1 GLN 246 HG2 -0.02 -0.14 -0.28 -0.04 2.40 1.92 1fcmB1 GLN 246 HG3 -0.03 0.40 -0.07 -0.04 2.39 2.65 1fcmB1 GLN 246 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.86 1fcmB1 GLN 246 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1fcmB1 GLN 247 H 0.01 0.58 0.00 -0.55 8.47 8.51 1fcmB1 GLN 247 HA 0.01 0.03 0.37 -0.75 4.36 4.01 1fcmB1 GLN 247 HB2 0.02 0.03 0.07 -0.04 2.15 2.22 1fcmB1 GLN 247 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1fcmB1 GLN 247 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 1fcmB1 GLN 247 HG3 0.00 0.30 0.09 -0.04 2.39 2.74 1fcmB1 GLN 247 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1fcmB1 GLN 247 HE22 0.00 -0.02 -0.14 -0.04 7.69 7.49 1fcmB1 GLY 248 H 0.03 0.39 -0.53 -0.55 8.43 7.77 1fcmB1 GLY 248 HA2 0.07 -0.07 0.05 -0.51 4.01 3.55 1fcmB1 GLY 248 HA3 0.06 0.13 0.17 -0.51 4.01 3.87 1fcmB1 ILE 249 H 0.03 0.69 -0.14 -0.55 8.25 8.29 1fcmB1 ILE 249 HA 0.09 -0.02 0.50 -0.75 4.18 4.00 1fcmB1 ILE 249 HB -0.04 0.14 0.14 -0.04 1.89 2.09 1fcmB1 ILE 249 HG12 0.03 -0.13 -0.01 -0.04 1.49 1.34 1fcmB1 ILE 249 HG13 0.03 0.26 0.07 -0.04 1.21 1.53 1fcmB1 ILE 249 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 1fcmB1 ILE 249 HD13 -0.13 -0.01 -0.17 -0.04 0.88 0.53 1fcmB1 GLN 250 H 0.01 0.43 -0.26 -0.55 8.47 8.10 1fcmB1 GLN 250 HA -0.01 0.04 0.44 -0.75 4.36 4.07 1fcmB1 GLN 250 HB2 0.00 0.12 0.19 -0.04 2.15 2.43 1fcmB1 GLN 250 HB3 -0.01 -0.11 0.00 -0.04 2.02 1.87 1fcmB1 GLN 250 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.27 1fcmB1 GLN 250 HG3 -0.04 0.03 -0.02 -0.04 2.39 2.32 1fcmB1 GLN 250 HE21 -0.03 -0.04 -0.18 -0.04 6.97 6.69 1fcmB1 GLN 250 HE22 -0.04 -0.06 -0.15 -0.04 7.69 7.40 1fcmB1 LEU 251 H 0.07 0.58 -0.12 -0.55 8.37 8.35 1fcmB1 LEU 251 HA 0.09 0.02 0.51 -0.75 4.35 4.22 1fcmB1 LEU 251 HB2 0.11 0.10 0.16 -0.04 1.64 1.96 1fcmB1 LEU 251 HB3 0.15 -0.08 0.05 -0.04 1.64 1.72 1fcmB1 LEU 251 HG 0.05 0.20 -0.09 -0.04 1.64 1.76 1fcmB1 LEU 251 HD13 0.07 0.01 -0.01 -0.04 0.93 0.95 1fcmB1 LEU 251 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1fcmB1 ALA 252 H 0.15 0.43 -0.26 -0.55 8.40 8.16 1fcmB1 ALA 252 HA 0.23 -0.04 0.53 -0.75 4.34 4.31 1fcmB1 ALA 252 HB3 0.30 0.06 0.08 -0.04 1.41 1.82 1fcmB1 GLN 253 H 0.11 0.27 -0.48 -0.55 8.47 7.83 1fcmB1 GLN 253 HA 0.14 0.14 0.86 -0.75 4.36 4.74 1fcmB1 GLN 253 HB2 -0.01 0.07 0.08 -0.04 2.15 2.24 1fcmB1 GLN 253 HB3 -0.04 -0.09 0.12 -0.04 2.02 1.96 1fcmB1 GLN 253 HG2 -0.19 -0.05 -0.02 -0.04 2.40 2.10 1fcmB1 GLN 253 HG3 -0.08 0.02 -0.14 -0.04 2.39 2.15 1fcmB1 GLN 253 HE21 -0.16 0.34 0.03 -0.04 6.97 7.13 1fcmB1 GLN 253 HE22 -0.25 -0.06 -0.01 -0.04 7.69 7.32 1fcmB1 SER 254 H 0.12 0.29 -0.36 -0.55 8.46 7.96 1fcmB1 SER 254 HA -0.11 0.11 0.48 -0.75 4.49 4.22 1fcmB1 SER 254 HB2 -0.24 0.10 0.08 -0.04 3.95 3.86 1fcmB1 SER 254 HB3 -0.50 -0.03 -0.15 -0.04 3.93 3.21 1fcmB1 ARG 255 H -0.20 0.55 0.11 -0.55 8.46 8.36 1fcmB1 ARG 255 HA 0.08 0.13 0.53 -0.75 4.34 4.33 1fcmB1 ARG 255 HB2 -0.13 -0.05 0.18 -0.04 1.90 1.86 1fcmB1 ARG 255 HB3 0.08 -0.01 -0.02 -0.04 1.80 1.81 1fcmB1 ARG 255 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.47 1fcmB1 ARG 255 HG3 -0.03 0.11 -0.38 -0.04 1.67 1.33 1fcmB1 ARG 255 HD2 -0.17 -0.02 -0.09 -0.04 3.22 2.91 1fcmB1 ARG 255 HD3 -0.21 0.07 -0.06 -0.04 3.22 2.98 1fcmB1 TYR 256 H 0.21 0.55 0.14 -0.55 8.29 8.64 1fcmB1 TYR 256 HA -0.21 0.08 0.57 -0.75 4.56 4.24 1fcmB1 TYR 256 HB2 0.03 0.22 0.15 -0.04 3.06 3.42 1fcmB1 TYR 256 HB3 -0.43 -0.12 -0.02 -0.04 2.98 2.37 1fcmB1 TYR 256 HD2 -0.06 0.13 0.07 -0.04 7.15 7.24 1fcmB1 TYR 256 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.79 1fcmB1 TRP 257 H 0.33 0.26 0.21 -0.55 7.97 8.21 1fcmB1 TRP 257 HA 0.09 0.28 0.90 -0.75 4.62 5.13 1fcmB1 TRP 257 HB2 0.10 -0.04 -0.02 -0.04 3.23 3.23 1fcmB1 TRP 257 HB3 0.06 -0.00 -0.08 -0.04 3.23 3.16 1fcmB1 TRP 257 HD1 0.08 0.10 -0.10 -0.04 7.22 7.26 1fcmB1 TRP 257 HE1 -0.01 -0.04 -0.20 -0.04 10.20 9.91 1fcmB1 TRP 257 HE3 0.06 -0.00 -0.59 -0.04 7.59 7.01 1fcmB1 TRP 257 HZ2 0.05 -0.09 -0.11 -0.04 7.44 7.25 1fcmB1 TRP 257 HZ3 0.07 0.07 -0.09 -0.04 7.13 7.14 1fcmB1 TRP 257 HH2 0.16 0.02 0.03 -0.04 7.19 7.35 1fcmB1 GLN 258 H 0.30 0.43 0.29 -0.55 8.47 8.94 1fcmB1 GLN 258 HA -0.08 0.32 1.06 -0.75 4.36 4.90 1fcmB1 GLN 258 HB2 -0.06 0.03 -0.08 -0.04 2.15 2.00 1fcmB1 GLN 258 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1fcmB1 GLN 258 HG2 -0.06 -0.12 -0.20 -0.04 2.40 1.98 1fcmB1 GLN 258 HG3 -0.29 0.09 -0.10 -0.04 2.39 2.05 1fcmB1 GLN 258 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.81 1fcmB1 GLN 258 HE22 -0.27 0.38 0.04 -0.04 7.69 7.80 1fcmB1 THR 259 H -0.13 0.66 0.10 -0.55 8.28 8.36 1fcmB1 THR 259 HA -0.03 0.09 0.68 -0.75 4.39 4.37 1fcmB1 THR 259 HB -0.02 0.22 0.04 -0.04 4.32 4.52 1fcmB1 THR 259 HG23 0.02 -0.04 -0.11 -0.04 1.22 1.05 1fcmB1 GLY 260 H -0.06 0.15 0.12 -0.55 8.43 8.10 1fcmB1 GLY 260 HA2 -0.05 0.03 0.36 -0.51 4.01 3.83 1fcmB1 GLY 260 HA3 -0.05 0.09 0.65 -0.51 4.01 4.18 1fcmB1 ASP 261 H -0.05 0.15 0.18 -0.55 8.40 8.13 1fcmB1 ASP 261 HA -0.07 0.17 0.68 -0.75 4.63 4.66 1fcmB1 ASP 261 HB2 0.01 -0.01 0.24 -0.04 2.71 2.91 1fcmB1 ASP 261 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.72 1fcmB1 MET 262 H -0.13 0.23 -0.50 -0.55 8.47 7.52 1fcmB1 MET 262 HA 0.09 0.26 0.87 -0.75 4.52 4.99 1fcmB1 MET 262 HB2 0.03 -0.14 0.03 -0.04 2.15 2.03 1fcmB1 MET 262 HB3 0.00 0.19 0.14 -0.04 2.03 2.32 1fcmB1 MET 262 HG2 0.19 0.03 -0.00 -0.04 2.63 2.81 1fcmB1 MET 262 HG3 0.14 -0.04 -0.05 -0.04 2.56 2.57 1fcmB1 MET 262 HE3 0.23 -0.12 -0.51 -0.04 2.10 1.66 1fcmB1 TYR 263 H 0.29 0.88 0.43 -0.55 8.29 9.34 1fcmB1 TYR 263 HA 0.14 0.28 1.10 -0.75 4.56 5.32 1fcmB1 TYR 263 HB2 0.10 -0.05 0.06 -0.04 3.06 3.13 1fcmB1 TYR 263 HB3 0.09 -0.01 -0.02 -0.04 2.98 3.00 1fcmB1 TYR 263 HD2 0.06 0.10 -0.15 -0.04 7.15 7.12 1fcmB1 TYR 263 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1fcmB1 GLN 264 H 0.31 0.46 0.20 -0.55 8.47 8.89 1fcmB1 GLN 264 HA 0.28 0.10 0.91 -0.75 4.36 4.90 1fcmB1 GLN 264 HB2 0.26 -0.04 0.01 -0.04 2.15 2.33 1fcmB1 GLN 264 HB3 0.43 -0.14 0.19 -0.04 2.02 2.46 1fcmB1 GLN 264 HG2 0.18 0.04 0.04 -0.04 2.40 2.62 1fcmB1 GLN 264 HG3 0.20 0.23 -0.14 -0.04 2.39 2.64 1fcmB1 GLN 264 HE21 0.22 -0.05 -0.19 -0.04 6.97 6.92 1fcmB1 GLN 264 HE22 0.07 0.43 -0.05 -0.04 7.69 8.10 1fcmB1 GLY 265 H 0.29 0.38 0.26 -0.55 8.43 8.81 1fcmB1 GLY 265 HA2 0.46 0.26 0.73 -0.51 4.01 4.94 1fcmB1 GLY 265 HA3 0.31 0.11 0.32 -0.51 4.01 4.25 1fcmB1 LEU 266 H 0.25 0.44 0.27 -0.55 8.37 8.78 1fcmB1 LEU 266 HA -0.13 0.17 0.81 -0.75 4.35 4.45 1fcmB1 LEU 266 HB2 0.11 -0.07 0.26 -0.04 1.64 1.90 1fcmB1 LEU 266 HB3 -0.07 -0.05 0.14 -0.04 1.64 1.62 1fcmB1 LEU 266 HG 0.04 0.11 -0.02 -0.04 1.64 1.73 1fcmB1 LEU 266 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1fcmB1 LEU 266 HD23 -0.54 0.00 -0.10 -0.04 0.89 0.21 1fcmB1 GLY 267 H -0.07 0.31 0.05 -0.55 8.43 8.17 1fcmB1 GLY 267 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1fcmB1 GLY 267 HA3 -0.11 0.08 0.37 -0.51 4.01 3.85 1fcmB1 TRP 268 H 0.16 0.54 -0.44 -0.55 7.97 7.68 1fcmB1 TRP 268 HA 0.13 0.09 0.48 -0.75 4.62 4.57 1fcmB1 TRP 268 HB2 0.10 0.20 0.08 -0.04 3.23 3.56 1fcmB1 TRP 268 HB3 0.06 0.01 0.02 -0.04 3.23 3.28 1fcmB1 TRP 268 HD1 0.08 0.07 -0.02 -0.04 7.22 7.30 1fcmB1 TRP 268 HE1 -0.11 -0.02 -0.03 -0.04 10.20 10.00 1fcmB1 TRP 268 HE3 0.07 0.16 -0.08 -0.04 7.59 7.70 1fcmB1 TRP 268 HZ2 -0.39 -0.02 -0.13 -0.04 7.44 6.85 1fcmB1 TRP 268 HZ3 0.07 0.06 -0.18 -0.04 7.13 7.04 1fcmB1 TRP 268 HH2 0.15 -0.06 -0.14 -0.04 7.19 7.10 1fcmB1 GLU 269 H 0.53 0.40 0.42 -0.55 8.60 9.41 1fcmB1 GLU 269 HA 0.32 0.16 0.99 -0.75 4.29 5.00 1fcmB1 GLU 269 HB2 0.37 0.02 0.15 -0.04 2.09 2.59 1fcmB1 GLU 269 HB3 0.38 -0.04 0.04 -0.04 1.99 2.33 1fcmB1 GLU 269 HG2 0.26 -0.00 0.00 -0.04 2.34 2.56 1fcmB1 GLU 269 HG3 0.27 0.12 -0.34 -0.04 2.34 2.35 1fcmB1 MET 270 H 0.30 0.58 0.39 -0.55 8.47 9.20 1fcmB1 MET 270 HA 0.20 0.35 1.23 -0.75 4.52 5.55 1fcmB1 MET 270 HB2 0.19 -0.01 0.01 -0.04 2.15 2.29 1fcmB1 MET 270 HB3 0.09 -0.01 -0.02 -0.04 2.03 2.04 1fcmB1 MET 270 HG2 -0.01 0.05 -0.11 -0.04 2.63 2.52 1fcmB1 MET 270 HG3 -0.03 0.03 -0.13 -0.04 2.56 2.39 1fcmB1 MET 270 HE3 0.15 0.01 -0.44 -0.04 2.10 1.79 1fcmB1 LEU 271 H 0.23 0.57 0.40 -0.55 8.37 9.02 1fcmB1 LEU 271 HA 0.30 0.29 0.89 -0.75 4.35 5.07 1fcmB1 LEU 271 HB2 0.14 -0.07 0.08 -0.04 1.64 1.75 1fcmB1 LEU 271 HB3 0.09 0.02 0.10 -0.04 1.64 1.82 1fcmB1 LEU 271 HG 0.13 0.21 0.01 -0.04 1.64 1.94 1fcmB1 LEU 271 HD13 0.12 -0.04 -0.24 -0.04 0.93 0.73 1fcmB1 LEU 271 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.68 1fcmB1 ASP 272 H 0.20 0.15 0.17 -0.55 8.40 8.37 1fcmB1 ASP 272 HA 0.12 0.14 0.60 -0.75 4.63 4.73 1fcmB1 ASP 272 HB2 0.10 -0.06 0.14 -0.04 2.71 2.84 1fcmB1 ASP 272 HB3 0.05 0.10 -0.07 -0.04 2.70 2.75 1fcmB1 TRP 273 H 0.27 0.74 0.28 -0.55 7.97 8.71 1fcmB1 TRP 273 HA 0.11 -0.03 0.47 -0.75 4.62 4.41 1fcmB1 TRP 273 HB2 0.15 -0.02 -0.40 -0.04 3.23 2.92 1fcmB1 TRP 273 HB3 0.06 -0.02 -0.27 -0.04 3.23 2.95 1fcmB1 TRP 273 HD1 0.04 -0.02 -0.25 -0.04 7.22 6.95 1fcmB1 TRP 273 HE1 0.05 0.03 -0.06 -0.04 10.20 10.17 1fcmB1 TRP 273 HE3 0.42 0.03 -0.12 -0.04 7.59 7.89 1fcmB1 TRP 273 HZ2 0.03 0.20 -0.03 -0.04 7.44 7.60 1fcmB1 TRP 273 HZ3 0.59 -0.02 -0.06 -0.04 7.13 7.59 1fcmB1 TRP 273 HH2 -0.19 0.02 -0.06 -0.04 7.19 6.92 1fcmB1 PRO 274 HA -2.63 -0.01 0.35 -0.51 4.44 1.64 1fcmB1 PRO 274 HB2 -0.57 0.07 -0.02 -0.04 2.28 1.72 1fcmB1 PRO 274 HB3 -0.89 0.04 0.09 -0.04 2.02 1.22 1fcmB1 PRO 274 HG2 -0.27 0.01 0.03 -0.04 2.03 1.75 1fcmB1 PRO 274 HG3 -0.24 0.01 0.06 -0.04 2.03 1.83 1fcmB1 PRO 274 HD2 -0.15 0.14 0.47 -0.04 3.68 4.09 1fcmB1 PRO 274 HD3 -0.25 0.06 0.12 -0.04 3.65 3.54 1fcmB1 VAL 275 H -0.78 0.08 0.13 -0.55 8.24 7.12 1fcmB1 VAL 275 HA -0.18 0.29 0.78 -0.75 4.13 4.27 1fcmB1 VAL 275 HB 0.14 0.02 -0.05 -0.04 2.12 2.19 1fcmB1 VAL 275 HG13 -0.35 -0.03 -0.34 -0.04 0.97 0.21 1fcmB1 VAL 275 HG23 -0.19 0.00 -0.03 -0.04 0.95 0.69 1fcmB1 ASN 276 H -0.24 0.18 0.10 -0.55 8.53 8.02 1fcmB1 ASN 276 HA -0.34 0.25 0.82 -0.75 4.76 4.73 1fcmB1 ASN 276 HB2 -0.18 0.12 0.07 -0.04 2.88 2.85 1fcmB1 ASN 276 HB3 -0.19 -0.02 0.21 -0.04 2.79 2.75 1fcmB1 ASN 276 HD21 -0.13 0.02 0.00 -0.04 7.03 6.88 1fcmB1 ASN 276 HD22 -0.12 0.08 0.04 -0.04 7.74 7.70 1fcmB1 PRO 277 HA -1.02 0.08 0.27 -0.51 4.44 3.27 1fcmB1 PRO 277 HB2 -0.60 -0.05 0.07 -0.04 2.28 1.66 1fcmB1 PRO 277 HB3 -1.27 0.07 0.01 -0.04 2.02 0.79 1fcmB1 PRO 277 HG2 -0.77 0.07 0.06 -0.04 2.03 1.35 1fcmB1 PRO 277 HG3 -3.12 0.09 0.03 -0.04 2.03 -1.00 1fcmB1 PRO 277 HD2 -0.47 0.05 0.19 -0.04 3.68 3.40 1fcmB1 PRO 277 HD3 -0.70 0.48 0.26 -0.04 3.65 3.66 1fcmB1 ASP 278 H -0.33 0.16 -0.18 -0.55 8.40 7.51 1fcmB1 ASP 278 HA -0.18 0.02 0.42 -0.75 4.63 4.13 1fcmB1 ASP 278 HB2 -0.14 0.05 -0.03 -0.04 2.71 2.55 1fcmB1 ASP 278 HB3 -0.12 0.02 0.06 -0.04 2.70 2.63 1fcmB1 SER 279 H -0.21 0.17 -0.19 -0.55 8.46 7.67 1fcmB1 SER 279 HA -0.10 0.02 0.41 -0.75 4.49 4.07 1fcmB1 SER 279 HB2 -0.13 -0.06 0.14 -0.04 3.95 3.86 1fcmB1 SER 279 HB3 -0.18 0.16 0.16 -0.04 3.93 4.02 1fcmB1 ILE 280 H -0.25 0.36 -0.27 -0.55 8.25 7.54 1fcmB1 ILE 280 HA -0.01 0.19 0.75 -0.75 4.18 4.36 1fcmB1 ILE 280 HB 0.01 -0.02 -0.02 -0.04 1.89 1.82 1fcmB1 ILE 280 HG12 -0.49 -0.02 -0.15 -0.04 1.49 0.79 1fcmB1 ILE 280 HG13 -0.30 0.14 -0.13 -0.04 1.21 0.88 1fcmB1 ILE 280 HG23 -0.27 0.00 -0.13 -0.04 0.93 0.50 1fcmB1 ILE 280 HD13 -0.86 -0.01 -0.14 -0.04 0.88 -0.18 1fcmB1 ILE 281 H -0.15 0.38 -0.12 -0.55 8.25 7.81 1fcmB1 ILE 281 HA -0.04 0.10 0.69 -0.75 4.18 4.18 1fcmB1 ILE 281 HB -0.12 -0.06 0.18 -0.04 1.89 1.85 1fcmB1 ILE 281 HG12 -0.04 -0.03 -0.10 -0.04 1.49 1.28 1fcmB1 ILE 281 HG13 -0.14 0.04 -0.16 -0.04 1.21 0.91 1fcmB1 ILE 281 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 1fcmB1 ILE 281 HD13 -0.22 -0.03 -0.26 -0.04 0.88 0.33 1fcmB1 ASN 282 H -0.07 0.40 0.17 -0.55 8.53 8.47 1fcmB1 ASN 282 HA -0.03 -0.02 0.38 -0.75 4.76 4.34 1fcmB1 ASN 282 HB2 -0.05 0.09 0.02 -0.04 2.88 2.91 1fcmB1 ASN 282 HB3 -0.04 -0.03 0.05 -0.04 2.79 2.74 1fcmB1 ASN 282 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.90 1fcmB1 ASN 282 HD22 -0.06 0.02 -0.02 -0.04 7.74 7.64 1fcmB1 GLY 283 H -0.04 0.27 -0.42 -0.55 8.43 7.70 1fcmB1 GLY 283 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1fcmB1 GLY 283 HA3 0.01 0.25 0.31 -0.51 4.01 4.07 1fcmB1 SER 284 H 0.01 0.32 -0.81 -0.55 8.46 7.44 1fcmB1 SER 284 HA 0.03 0.12 0.51 -0.75 4.49 4.39 1fcmB1 SER 284 HB2 0.00 -0.13 0.07 -0.04 3.95 3.86 1fcmB1 SER 284 HB3 0.07 0.18 0.06 -0.04 3.93 4.20 1fcmB1 ASP 285 H -0.01 0.62 -0.25 -0.55 8.40 8.22 1fcmB1 ASP 285 HA -0.02 -0.06 0.54 -0.75 4.63 4.34 1fcmB1 ASP 285 HB2 -0.02 0.03 0.17 -0.04 2.71 2.85 1fcmB1 ASP 285 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 1fcmB1 ASN 286 H -0.01 0.08 0.21 -0.55 8.53 8.26 1fcmB1 ASN 286 HA -0.01 0.15 0.27 -0.75 4.76 4.42 1fcmB1 ASN 286 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.91 1fcmB1 ASN 286 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.76 1fcmB1 ASN 286 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1fcmB1 ASN 286 HD22 -0.00 0.01 0.00 -0.04 7.74 7.70 1fcmB1 LYS 287 H -0.01 0.03 -0.20 -0.55 8.42 7.69 1fcmB1 LYS 287 HA 0.00 0.09 0.36 -0.75 4.32 4.02 1fcmB1 LYS 287 HB2 0.00 0.05 0.02 -0.04 1.87 1.90 1fcmB1 LYS 287 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1fcmB1 LYS 287 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1fcmB1 LYS 287 HG3 -0.01 -0.11 -0.00 -0.04 1.46 1.30 1fcmB1 LYS 287 HD2 -0.01 0.06 -0.13 -0.04 1.69 1.58 1fcmB1 LYS 287 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1fcmB1 LYS 287 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1fcmB1 LYS 287 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1fcmB1 ILE 288 H -0.01 0.14 -0.25 -0.55 8.25 7.59 1fcmB1 ILE 288 HA -0.01 0.05 0.48 -0.75 4.18 3.95 1fcmB1 ILE 288 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1fcmB1 ILE 288 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 1fcmB1 ILE 288 HG13 -0.01 -0.13 -0.02 -0.04 1.21 1.01 1fcmB1 ILE 288 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1fcmB1 ILE 288 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 1fcmB1 ALA 289 H -0.01 0.52 -0.07 -0.55 8.40 8.29 1fcmB1 ALA 289 HA -0.02 0.11 0.39 -0.75 4.34 4.07 1fcmB1 ALA 289 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1fcmB1 LEU 290 H -0.01 0.23 -0.71 -0.55 8.37 7.33 1fcmB1 LEU 290 HA -0.02 0.15 0.97 -0.75 4.35 4.69 1fcmB1 LEU 290 HB2 0.00 0.11 0.05 -0.04 1.64 1.76 1fcmB1 LEU 290 HB3 0.01 -0.11 0.13 -0.04 1.64 1.63 1fcmB1 LEU 290 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 1fcmB1 LEU 290 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.80 1fcmB1 LEU 290 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 1fcmB1 ALA 291 H -0.01 0.44 -0.01 -0.55 8.40 8.28 1fcmB1 ALA 291 HA 0.04 -0.02 0.80 -0.75 4.34 4.41 1fcmB1 ALA 291 HB3 0.00 0.02 0.18 -0.04 1.41 1.56 1fcmB1 ALA 292 H 0.05 0.00 0.15 -0.55 8.40 8.06 1fcmB1 ALA 292 HA -0.11 0.32 0.50 -0.75 4.34 4.30 1fcmB1 ALA 292 HB3 -0.35 -0.05 0.00 -0.04 1.41 0.98 1fcmB1 ARG 293 H -0.23 0.34 0.31 -0.55 8.46 8.33 1fcmB1 ARG 293 HA -0.15 0.12 0.79 -0.75 4.34 4.35 1fcmB1 ARG 293 HB2 -0.08 0.03 0.03 -0.04 1.90 1.84 1fcmB1 ARG 293 HB3 -0.08 0.03 -0.02 -0.04 1.80 1.69 1fcmB1 ARG 293 HG2 -0.07 -0.02 0.11 -0.04 1.67 1.65 1fcmB1 ARG 293 HG3 -0.05 0.16 -0.14 -0.04 1.67 1.60 1fcmB1 ARG 293 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1fcmB1 ARG 293 HD3 -0.04 -0.09 -0.01 -0.04 3.22 3.03 1fcmB1 PRO 294 HA -0.21 0.21 0.69 -0.51 4.44 4.63 1fcmB1 PRO 294 HB2 -0.07 0.05 0.06 -0.04 2.28 2.27 1fcmB1 PRO 294 HB3 -0.14 0.01 0.16 -0.04 2.02 2.02 1fcmB1 PRO 294 HG2 -0.07 -0.00 0.13 -0.04 2.03 2.04 1fcmB1 PRO 294 HG3 -0.08 0.00 0.10 -0.04 2.03 2.01 1fcmB1 PRO 294 HD2 -0.11 0.10 0.26 -0.04 3.68 3.89 1fcmB1 PRO 294 HD3 -0.17 0.11 0.12 -0.04 3.65 3.67 1fcmB1 VAL 295 H -0.11 0.38 0.20 -0.55 8.24 8.16 1fcmB1 VAL 295 HA 0.02 0.36 1.13 -0.75 4.13 4.89 1fcmB1 VAL 295 HB 0.27 -0.05 -0.13 -0.04 2.12 2.16 1fcmB1 VAL 295 HG13 -0.13 0.02 -0.30 -0.04 0.97 0.51 1fcmB1 VAL 295 HG23 -0.55 -0.01 -0.39 -0.04 0.95 -0.03 1fcmB1 LYS 296 H 0.20 0.60 0.36 -0.55 8.42 9.03 1fcmB1 LYS 296 HA 0.20 0.14 0.99 -0.75 4.32 4.89 1fcmB1 LYS 296 HB2 0.08 -0.03 0.01 -0.04 1.87 1.88 1fcmB1 LYS 296 HB3 0.09 -0.02 0.13 -0.04 1.79 1.95 1fcmB1 LYS 296 HG2 0.08 0.28 -0.17 -0.04 1.46 1.61 1fcmB1 LYS 296 HG3 0.07 -0.05 0.07 -0.04 1.46 1.51 1fcmB1 LYS 296 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.63 1fcmB1 LYS 296 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.63 1fcmB1 LYS 296 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.91 1fcmB1 LYS 296 HE3 0.04 0.10 -0.02 -0.04 2.99 3.07 1fcmB1 ALA 297 H 0.23 0.12 0.16 -0.55 8.40 8.37 1fcmB1 ALA 297 HA -0.48 0.13 0.51 -0.75 4.34 3.75 1fcmB1 ALA 297 HB3 -0.10 0.01 0.07 -0.04 1.41 1.34 1fcmB1 ILE 298 H -0.35 0.66 0.19 -0.55 8.25 8.19 1fcmB1 ILE 298 HA -0.04 0.07 0.72 -0.75 4.18 4.18 1fcmB1 ILE 298 HB -0.14 0.11 0.12 -0.04 1.89 1.95 1fcmB1 ILE 298 HG12 0.08 -0.03 -0.24 -0.04 1.49 1.27 1fcmB1 ILE 298 HG13 0.04 0.01 -0.40 -0.04 1.21 0.82 1fcmB1 ILE 298 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.82 1fcmB1 ILE 298 HD13 0.23 -0.04 -0.45 -0.04 0.88 0.58 1fcmB1 THR 299 H -0.06 0.23 -0.15 -0.55 8.28 7.74 1fcmB1 THR 299 HA -0.10 0.09 0.78 -0.75 4.39 4.41 1fcmB1 THR 299 HB -0.04 -0.00 0.14 -0.04 4.32 4.38 1fcmB1 THR 299 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1fcmB1 PRO 300 HA -0.09 0.06 0.44 -0.51 4.44 4.34 1fcmB1 PRO 300 HB2 -0.07 0.11 0.07 -0.04 2.28 2.35 1fcmB1 PRO 300 HB3 -0.05 -0.07 0.07 -0.04 2.02 1.94 1fcmB1 PRO 300 HG2 -0.06 0.11 -0.08 -0.04 2.03 1.97 1fcmB1 PRO 300 HG3 -0.04 -0.04 0.02 -0.04 2.03 1.94 1fcmB1 PRO 300 HD2 -0.04 0.07 0.37 -0.04 3.68 4.05 1fcmB1 PRO 300 HD3 -0.03 0.02 -0.05 -0.04 3.65 3.55 1fcmB1 PRO 301 HA -0.24 0.27 0.47 -0.51 4.44 4.44 1fcmB1 PRO 301 HB2 -0.36 -0.06 -0.12 -0.04 2.28 1.70 1fcmB1 PRO 301 HB3 -0.83 0.01 -0.26 -0.04 2.02 0.91 1fcmB1 PRO 301 HG2 -0.10 -0.06 0.02 -0.04 2.03 1.85 1fcmB1 PRO 301 HG3 -0.20 0.11 0.09 -0.04 2.03 1.99 1fcmB1 PRO 301 HD2 -0.10 0.02 0.15 -0.04 3.68 3.71 1fcmB1 PRO 301 HD3 -0.10 0.02 0.23 -0.04 3.65 3.76 1fcmB1 THR 302 H -0.18 0.30 0.22 -0.55 8.28 8.08 1fcmB1 THR 302 HA -0.11 0.11 0.57 -0.75 4.39 4.22 1fcmB1 THR 302 HB -0.15 -0.09 0.14 -0.04 4.32 4.17 1fcmB1 THR 302 HG23 -0.11 0.05 -0.02 -0.04 1.22 1.10 1fcmB1 PRO 303 HA -0.09 0.07 0.40 -0.51 4.44 4.31 1fcmB1 PRO 303 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.14 1fcmB1 PRO 303 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 1fcmB1 PRO 303 HG2 -0.05 -0.02 0.04 -0.04 2.03 1.96 1fcmB1 PRO 303 HG3 -0.06 0.06 0.01 -0.04 2.03 2.00 1fcmB1 PRO 303 HD2 -0.07 0.03 0.15 -0.04 3.68 3.75 1fcmB1 PRO 303 HD3 -0.08 0.25 0.23 -0.04 3.65 4.00 1fcmB1 ALA 304 H -0.05 0.11 0.04 -0.55 8.40 7.95 1fcmB1 ALA 304 HA -0.06 0.22 0.30 -0.75 4.34 4.04 1fcmB1 ALA 304 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1fcmB1 VAL 305 H -0.08 0.20 0.12 -0.55 8.24 7.94 1fcmB1 VAL 305 HA -0.06 0.03 0.56 -0.75 4.13 3.91 1fcmB1 VAL 305 HB -0.08 0.01 0.02 -0.04 2.12 2.02 1fcmB1 VAL 305 HG13 -0.04 -0.05 -0.21 -0.04 0.97 0.64 1fcmB1 VAL 305 HG23 -0.14 0.04 -0.02 -0.04 0.95 0.79 1fcmB1 ARG 306 H -0.04 0.16 0.15 -0.55 8.46 8.18 1fcmB1 ARG 306 HA -0.05 0.15 0.40 -0.75 4.34 4.08 1fcmB1 ARG 306 HB2 -0.03 -0.03 0.17 -0.04 1.90 1.97 1fcmB1 ARG 306 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 1fcmB1 ARG 306 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.58 1fcmB1 ARG 306 HG3 -0.05 0.08 -0.01 -0.04 1.67 1.65 1fcmB1 ARG 306 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 1fcmB1 ARG 306 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 1fcmB1 ALA 307 H 0.01 0.08 -0.12 -0.55 8.40 7.82 1fcmB1 ALA 307 HA 0.08 0.06 0.58 -0.75 4.34 4.30 1fcmB1 ALA 307 HB3 0.12 0.04 0.18 -0.04 1.41 1.70 1fcmB1 SER 308 H -0.00 0.57 -0.01 -0.55 8.46 8.48 1fcmB1 SER 308 HA 0.19 0.11 1.06 -0.75 4.49 5.09 1fcmB1 SER 308 HB2 -0.09 0.04 -0.04 -0.04 3.95 3.81 1fcmB1 SER 308 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.90 1fcmB1 TRP 309 H 0.31 0.82 0.26 -0.55 7.97 8.81 1fcmB1 TRP 309 HA -0.12 0.10 0.71 -0.75 4.62 4.56 1fcmB1 TRP 309 HB2 0.40 -0.05 -0.06 -0.04 3.23 3.48 1fcmB1 TRP 309 HB3 0.10 0.01 0.13 -0.04 3.23 3.42 1fcmB1 TRP 309 HD1 -0.53 -0.00 -0.27 -0.04 7.22 6.38 1fcmB1 TRP 309 HE1 -0.23 -0.02 -0.18 -0.04 10.20 9.73 1fcmB1 TRP 309 HE3 0.26 0.01 -0.10 -0.04 7.59 7.72 1fcmB1 TRP 309 HZ2 0.47 -0.02 -0.14 -0.04 7.44 7.70 1fcmB1 TRP 309 HZ3 0.12 0.01 -0.12 -0.04 7.13 7.10 1fcmB1 TRP 309 HH2 0.31 0.01 -0.33 -0.04 7.19 7.14 1fcmB1 VAL 310 H -0.83 0.64 0.25 -0.55 8.24 7.76 1fcmB1 VAL 310 HA -0.21 0.34 1.13 -0.75 4.13 4.65 1fcmB1 VAL 310 HB -2.67 -0.02 0.21 -0.04 2.12 -0.40 1fcmB1 VAL 310 HG13 -0.83 0.01 -0.04 -0.04 0.97 0.06 1fcmB1 VAL 310 HG23 -0.57 0.02 -0.04 -0.04 0.95 0.31 1fcmB1 HIS 311 H 0.42 0.58 0.42 -0.55 8.41 9.29 1fcmB1 HIS 311 HA 0.05 0.41 1.02 -0.75 4.63 5.36 1fcmB1 HIS 311 HB2 0.09 -0.11 0.09 -0.04 3.26 3.29 1fcmB1 HIS 311 HB3 -0.14 -0.06 -0.25 -0.04 3.20 2.70 1fcmB1 HIS 311 HD2 0.33 0.14 0.03 -0.04 6.97 7.43 1fcmB1 HIS 311 HE1 0.31 0.02 -0.08 -0.04 7.75 7.95 1fcmB1 LYS 312 H 0.15 0.23 0.22 -0.55 8.42 8.47 1fcmB1 LYS 312 HA 0.07 0.03 0.53 -0.75 4.32 4.20 1fcmB1 LYS 312 HB2 0.05 0.17 -0.00 -0.04 1.87 2.05 1fcmB1 LYS 312 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 1fcmB1 LYS 312 HG2 -0.09 -0.14 0.00 -0.04 1.46 1.19 1fcmB1 LYS 312 HG3 0.05 0.30 -0.15 -0.04 1.46 1.62 1fcmB1 LYS 312 HD2 0.06 0.17 0.18 -0.04 1.69 2.06 1fcmB1 LYS 312 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 1fcmB1 LYS 312 HE2 0.06 -0.17 0.14 -0.04 2.99 2.99 1fcmB1 LYS 312 HE3 0.12 0.02 0.07 -0.04 2.99 3.15 1fcmB1 THR 313 H 0.09 0.14 0.17 -0.55 8.28 8.14 1fcmB1 THR 313 HA 0.33 0.19 0.82 -0.75 4.39 4.98 1fcmB1 THR 313 HB 0.06 -0.02 0.20 -0.04 4.32 4.52 1fcmB1 THR 313 HG23 0.08 0.01 0.09 -0.04 1.22 1.35 1fcmB1 GLY 314 H 0.11 0.45 0.34 -0.55 8.43 8.79 1fcmB1 GLY 314 HA2 0.08 -0.03 0.59 -0.51 4.01 4.14 1fcmB1 GLY 314 HA3 0.11 0.05 0.43 -0.51 4.01 4.10 1fcmB1 ALA 315 H 0.08 0.07 0.37 -0.55 8.40 8.37 1fcmB1 ALA 315 HA 0.14 0.20 0.55 -0.75 4.34 4.47 1fcmB1 ALA 315 HB3 0.05 0.06 0.11 -0.04 1.41 1.58 1fcmB1 THR 316 H 0.17 0.68 0.35 -0.55 8.28 8.93 1fcmB1 THR 316 HA 0.02 0.18 0.67 -0.75 4.39 4.50 1fcmB1 THR 316 HB 0.12 -0.11 0.21 -0.04 4.32 4.50 1fcmB1 THR 316 HG23 0.08 0.02 -0.12 -0.04 1.22 1.15 1fcmB1 GLY 317 H 0.08 0.14 0.12 -0.55 8.43 8.22 1fcmB1 GLY 317 HA2 0.06 0.11 0.37 -0.51 4.01 4.04 1fcmB1 GLY 317 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 1fcmB1 GLY 318 H 0.22 -0.03 -0.31 -0.55 8.43 7.76 1fcmB1 GLY 318 HA2 0.04 0.39 0.79 -0.51 4.01 4.72 1fcmB1 GLY 318 HA3 -0.03 -0.06 0.07 -0.51 4.01 3.48 1fcmB1 PHE 319 H 0.29 0.10 -0.17 -0.55 8.34 8.01 1fcmB1 PHE 319 HA 0.22 0.18 0.91 -0.75 4.62 5.18 1fcmB1 PHE 319 HB2 0.15 -0.19 0.01 -0.04 3.15 3.08 1fcmB1 PHE 319 HB3 0.22 0.27 0.05 -0.04 3.06 3.56 1fcmB1 PHE 319 HD2 0.29 -0.01 -0.08 -0.04 7.28 7.44 1fcmB1 PHE 319 HE2 0.04 0.08 -0.02 -0.04 7.38 7.44 1fcmB1 PHE 319 HZ 0.00 0.34 -0.44 -0.04 7.32 7.17 1fcmB1 GLY 320 H 0.39 0.67 0.21 -0.55 8.43 9.15 1fcmB1 GLY 320 HA2 0.16 0.12 1.00 -0.51 4.01 4.79 1fcmB1 GLY 320 HA3 0.21 0.05 0.49 -0.51 4.01 4.24 1fcmB1 SER 321 H 0.15 0.56 0.34 -0.55 8.46 8.97 1fcmB1 SER 321 HA 0.20 0.41 1.20 -0.75 4.49 5.54 1fcmB1 SER 321 HB2 0.16 -0.03 0.10 -0.04 3.95 4.14 1fcmB1 SER 321 HB3 0.18 -0.02 -0.08 -0.04 3.93 3.97 1fcmB1 TYR 322 H 0.24 0.35 0.32 -0.55 8.29 8.65 1fcmB1 TYR 322 HA 0.14 0.22 0.72 -0.75 4.56 4.89 1fcmB1 TYR 322 HB2 0.10 0.08 -0.17 -0.04 3.06 3.03 1fcmB1 TYR 322 HB3 0.15 -0.06 -0.01 -0.04 2.98 3.02 1fcmB1 TYR 322 HD2 0.17 0.03 -0.13 -0.04 7.15 7.17 1fcmB1 TYR 322 HE2 0.33 -0.01 -0.15 -0.04 6.85 6.98 1fcmB1 VAL 323 H -0.25 0.36 0.20 -0.55 8.24 8.01 1fcmB1 VAL 323 HA -0.04 0.29 1.01 -0.75 4.13 4.64 1fcmB1 VAL 323 HB 0.35 0.00 0.13 -0.04 2.12 2.57 1fcmB1 VAL 323 HG13 0.38 0.02 -0.11 -0.04 0.97 1.21 1fcmB1 VAL 323 HG23 0.25 -0.04 -0.23 -0.04 0.95 0.90 1fcmB1 ALA 324 H -0.23 0.39 0.29 -0.55 8.40 8.31 1fcmB1 ALA 324 HA -0.46 0.41 1.14 -0.75 4.34 4.68 1fcmB1 ALA 324 HB3 -0.69 -0.04 -0.03 -0.04 1.41 0.62 1fcmB1 PHE 325 H -0.97 0.62 0.38 -0.55 8.34 7.82 1fcmB1 PHE 325 HA -0.51 0.03 0.65 -0.75 4.62 4.04 1fcmB1 PHE 325 HB2 -0.36 0.12 0.11 -0.04 3.15 2.99 1fcmB1 PHE 325 HB3 -0.36 -0.02 -0.16 -0.04 3.06 2.48 1fcmB1 PHE 325 HD2 -0.48 -0.04 -0.29 -0.04 7.28 6.43 1fcmB1 PHE 325 HE2 -1.44 0.03 -0.11 -0.04 7.38 5.82 1fcmB1 PHE 325 HZ -1.04 0.04 -0.08 -0.04 7.32 6.19 1fcmB1 ILE 326 H -0.30 0.42 0.20 -0.55 8.25 8.03 1fcmB1 ILE 326 HA -0.31 0.60 1.15 -0.75 4.18 4.86 1fcmB1 ILE 326 HB -0.47 -0.14 0.27 -0.04 1.89 1.51 1fcmB1 ILE 326 HG12 -0.47 0.04 -0.06 -0.04 1.49 0.96 1fcmB1 ILE 326 HG13 -0.55 -0.04 -0.03 -0.04 1.21 0.54 1fcmB1 ILE 326 HG23 -0.66 0.01 0.01 -0.04 0.93 0.24 1fcmB1 ILE 326 HD13 -1.40 -0.01 -0.08 -0.04 0.88 -0.65 1fcmB1 PRO 327 HA -0.10 -0.03 0.50 -0.51 4.44 4.30 1fcmB1 PRO 327 HB2 -0.06 -0.02 0.11 -0.04 2.28 2.26 1fcmB1 PRO 327 HB3 -0.04 0.18 0.23 -0.04 2.02 2.35 1fcmB1 PRO 327 HG2 -0.06 0.14 0.32 -0.04 2.03 2.39 1fcmB1 PRO 327 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1fcmB1 PRO 327 HD2 -0.20 0.25 0.38 -0.04 3.68 4.07 1fcmB1 PRO 327 HD3 0.14 0.11 -0.02 -0.04 3.65 3.83 1fcmB1 GLU 328 H -0.10 0.46 -0.00 -0.55 8.60 8.42 1fcmB1 GLU 328 HA -0.06 0.03 0.40 -0.75 4.29 3.90 1fcmB1 GLU 328 HB2 -0.01 -0.07 -0.24 -0.04 2.09 1.72 1fcmB1 GLU 328 HB3 -0.07 -0.01 -0.01 -0.04 1.99 1.86 1fcmB1 GLU 328 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1fcmB1 GLU 328 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1fcmB1 LYS 329 H -0.21 0.28 -0.31 -0.55 8.42 7.62 1fcmB1 LYS 329 HA -0.15 0.17 0.77 -0.75 4.32 4.36 1fcmB1 LYS 329 HB2 -0.32 0.01 0.10 -0.04 1.87 1.63 1fcmB1 LYS 329 HB3 -0.24 0.01 0.15 -0.04 1.79 1.67 1fcmB1 LYS 329 HG2 -0.36 -0.06 -0.05 -0.04 1.46 0.95 1fcmB1 LYS 329 HG3 -0.45 -0.01 -0.01 -0.04 1.46 0.94 1fcmB1 LYS 329 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 1fcmB1 LYS 329 HD3 -0.08 0.05 -0.23 -0.04 1.68 1.38 1fcmB1 LYS 329 HE2 0.14 -0.01 -0.08 -0.04 2.99 3.00 1fcmB1 LYS 329 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 1fcmB1 GLU 330 H -0.15 0.53 -0.17 -0.55 8.60 8.27 1fcmB1 GLU 330 HA -0.15 0.08 0.28 -0.75 4.29 3.75 1fcmB1 GLU 330 HB2 -0.17 0.15 0.15 -0.04 2.09 2.18 1fcmB1 GLU 330 HB3 -0.12 -0.23 0.24 -0.04 1.99 1.84 1fcmB1 GLU 330 HG2 -0.10 0.05 -0.00 -0.04 2.34 2.24 1fcmB1 GLU 330 HG3 -0.11 0.09 -0.21 -0.04 2.34 2.07 1fcmB1 LEU 331 H -0.21 0.25 -0.24 -0.55 8.37 7.63 1fcmB1 LEU 331 HA -0.15 0.32 0.98 -0.75 4.35 4.74 1fcmB1 LEU 331 HB2 -0.27 0.11 -0.08 -0.04 1.64 1.35 1fcmB1 LEU 331 HB3 -0.29 -0.13 0.05 -0.04 1.64 1.24 1fcmB1 LEU 331 HG -0.15 -0.07 -0.02 -0.04 1.64 1.36 1fcmB1 LEU 331 HD13 -0.12 0.13 0.21 -0.04 0.93 1.11 1fcmB1 LEU 331 HD23 -0.20 0.00 -0.00 -0.04 0.89 0.64 1fcmB1 GLY 332 H -0.07 0.66 0.40 -0.55 8.43 8.88 1fcmB1 GLY 332 HA2 -0.14 0.14 0.77 -0.51 4.01 4.27 1fcmB1 GLY 332 HA3 -0.09 0.03 0.36 -0.51 4.01 3.80 1fcmB1 ILE 333 H -0.07 0.69 0.43 -0.55 8.25 8.75 1fcmB1 ILE 333 HA 0.07 0.22 1.03 -0.75 4.18 4.74 1fcmB1 ILE 333 HB 0.05 0.03 -0.04 -0.04 1.89 1.88 1fcmB1 ILE 333 HG12 0.15 -0.05 -0.29 -0.04 1.49 1.26 1fcmB1 ILE 333 HG13 0.13 0.03 0.09 -0.04 1.21 1.41 1fcmB1 ILE 333 HG23 0.02 -0.02 0.00 -0.04 0.93 0.89 1fcmB1 ILE 333 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.85 1fcmB1 VAL 334 H 0.15 0.51 0.32 -0.55 8.24 8.67 1fcmB1 VAL 334 HA 0.13 0.32 1.07 -0.75 4.13 4.89 1fcmB1 VAL 334 HB 0.18 -0.15 0.14 -0.04 2.12 2.25 1fcmB1 VAL 334 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.89 1fcmB1 VAL 334 HG23 0.16 0.00 -0.28 -0.04 0.95 0.80 1fcmB1 MET 335 H 0.18 0.56 0.27 -0.55 8.47 8.93 1fcmB1 MET 335 HA 0.14 0.26 1.08 -0.75 4.52 5.25 1fcmB1 MET 335 HB2 0.27 -0.05 0.15 -0.04 2.15 2.49 1fcmB1 MET 335 HB3 0.18 0.04 0.00 -0.04 2.03 2.21 1fcmB1 MET 335 HG2 0.16 0.05 -0.17 -0.04 2.63 2.63 1fcmB1 MET 335 HG3 0.22 -0.12 -0.42 -0.04 2.56 2.19 1fcmB1 MET 335 HE3 0.15 -0.00 -0.08 -0.04 2.10 2.13 1fcmB1 LEU 336 H -0.02 0.78 0.32 -0.55 8.37 8.91 1fcmB1 LEU 336 HA -0.01 0.18 1.09 -0.75 4.35 4.86 1fcmB1 LEU 336 HB2 -0.85 -0.07 0.16 -0.04 1.64 0.84 1fcmB1 LEU 336 HB3 -0.88 0.01 -0.04 -0.04 1.64 0.69 1fcmB1 LEU 336 HG -0.01 -0.04 -0.28 -0.04 1.64 1.27 1fcmB1 LEU 336 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 1fcmB1 LEU 336 HD23 0.08 0.03 -0.18 -0.04 0.89 0.78 1fcmB1 ALA 337 H 0.19 0.61 0.34 -0.55 8.40 9.00 1fcmB1 ALA 337 HA 0.22 0.32 0.99 -0.75 4.34 5.11 1fcmB1 ALA 337 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 1fcmB1 ASN 338 H 0.31 0.39 0.20 -0.55 8.53 8.89 1fcmB1 ASN 338 HA -0.15 0.04 1.02 -0.75 4.76 4.91 1fcmB1 ASN 338 HB2 -0.40 0.14 0.45 -0.04 2.88 3.03 1fcmB1 ASN 338 HB3 0.15 -0.04 0.12 -0.04 2.79 2.98 1fcmB1 ASN 338 HD21 0.29 0.31 0.19 -0.04 7.03 7.78 1fcmB1 ASN 338 HD22 0.21 0.05 0.18 -0.04 7.74 8.14 1fcmB1 LYS 339 H 0.20 0.19 -0.49 -0.55 8.42 7.76 1fcmB1 LYS 339 HA 0.09 0.18 0.43 -0.75 4.32 4.26 1fcmB1 LYS 339 HB2 0.08 -0.05 -0.16 -0.04 1.87 1.70 1fcmB1 LYS 339 HB3 0.09 -0.05 -0.11 -0.04 1.79 1.68 1fcmB1 LYS 339 HG2 0.10 0.12 0.21 -0.04 1.46 1.86 1fcmB1 LYS 339 HG3 0.08 0.01 0.12 -0.04 1.46 1.63 1fcmB1 LYS 339 HD2 0.03 0.07 -0.16 -0.04 1.69 1.58 1fcmB1 LYS 339 HD3 0.11 0.01 -0.21 -0.04 1.68 1.56 1fcmB1 LYS 339 HE2 0.06 -0.14 0.06 -0.04 2.99 2.93 1fcmB1 LYS 339 HE3 0.04 0.04 0.04 -0.04 2.99 3.06 1fcmB1 ASN 340 H 0.13 0.24 -0.13 -0.55 8.53 8.22 1fcmB1 ASN 340 HA 0.17 0.07 0.46 -0.75 4.76 4.70 1fcmB1 ASN 340 HB2 0.12 0.19 0.06 -0.04 2.88 3.21 1fcmB1 ASN 340 HB3 0.10 0.02 0.14 -0.04 2.79 3.00 1fcmB1 ASN 340 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 1fcmB1 ASN 340 HD22 0.05 0.05 -0.03 -0.04 7.74 7.78 1fcmB1 TYR 341 H 0.09 0.21 0.14 -0.55 8.29 8.19 1fcmB1 TYR 341 HA 0.03 0.20 0.79 -0.75 4.56 4.82 1fcmB1 TYR 341 HB2 0.01 0.01 0.05 -0.04 3.06 3.09 1fcmB1 TYR 341 HB3 0.03 0.07 -0.16 -0.04 2.98 2.88 1fcmB1 TYR 341 HD2 0.03 0.16 -0.08 -0.04 7.15 7.22 1fcmB1 TYR 341 HE2 0.03 0.03 -0.12 -0.04 6.85 6.76 1fcmB1 PRO 342 HA -0.05 -0.02 0.46 -0.51 4.44 4.31 1fcmB1 PRO 342 HB2 0.02 -0.08 0.12 -0.04 2.28 2.30 1fcmB1 PRO 342 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1fcmB1 PRO 342 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 1fcmB1 PRO 342 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1fcmB1 PRO 342 HD2 0.18 0.12 0.14 -0.04 3.68 4.07 1fcmB1 PRO 342 HD3 0.12 0.21 0.22 -0.04 3.65 4.16 1fcmB1 ASN 343 H -0.09 0.11 0.23 -0.55 8.53 8.23 1fcmB1 ASN 343 HA -0.22 0.09 0.43 -0.75 4.76 4.31 1fcmB1 ASN 343 HB2 -0.06 0.02 0.15 -0.04 2.88 2.95 1fcmB1 ASN 343 HB3 -0.08 0.02 0.01 -0.04 2.79 2.70 1fcmB1 ASN 343 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.96 1fcmB1 ASN 343 HD22 -0.02 0.26 0.11 -0.04 7.74 8.05 1fcmB1 PRO 344 HA -0.05 0.15 0.49 -0.51 4.44 4.52 1fcmB1 PRO 344 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 1fcmB1 PRO 344 HB3 -0.03 0.02 -0.10 -0.04 2.02 1.87 1fcmB1 PRO 344 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 1fcmB1 PRO 344 HG3 -0.03 0.15 -0.08 -0.04 2.03 2.03 1fcmB1 PRO 344 HD2 -0.04 0.05 -0.18 -0.04 3.68 3.47 1fcmB1 PRO 344 HD3 -0.05 0.03 0.05 -0.04 3.65 3.64 1fcmB1 ALA 345 H -0.02 0.35 -0.27 -0.55 8.40 7.91 1fcmB1 ALA 345 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1fcmB1 ALA 345 HB3 0.11 0.05 0.02 -0.04 1.41 1.55 1fcmB1 ARG 346 H -0.10 0.28 -0.35 -0.55 8.46 7.74 1fcmB1 ARG 346 HA 0.10 0.07 0.39 -0.75 4.34 4.15 1fcmB1 ARG 346 HB2 -0.35 0.11 0.13 -0.04 1.90 1.75 1fcmB1 ARG 346 HB3 -0.12 -0.03 -0.06 -0.04 1.80 1.55 1fcmB1 ARG 346 HG2 -0.47 -0.02 -0.12 -0.04 1.67 1.02 1fcmB1 ARG 346 HG3 -0.45 0.12 -0.08 -0.04 1.67 1.23 1fcmB1 ARG 346 HD2 -0.22 -0.03 0.05 -0.04 3.22 2.98 1fcmB1 ARG 346 HD3 -0.15 0.03 -0.15 -0.04 3.22 2.91 1fcmB1 VAL 347 H -0.20 0.53 -0.00 -0.55 8.24 8.02 1fcmB1 VAL 347 HA -0.02 0.00 0.32 -0.75 4.13 3.68 1fcmB1 VAL 347 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1fcmB1 VAL 347 HG13 0.26 0.05 -0.19 -0.04 0.97 1.05 1fcmB1 VAL 347 HG23 -0.29 0.09 0.06 -0.04 0.95 0.77 1fcmB1 ASP 348 H 0.05 0.59 -0.27 -0.55 8.40 8.22 1fcmB1 ASP 348 HA 0.19 -0.01 0.33 -0.75 4.63 4.39 1fcmB1 ASP 348 HB2 0.03 -0.04 0.05 -0.04 2.71 2.72 1fcmB1 ASP 348 HB3 0.07 0.10 0.10 -0.04 2.70 2.93 1fcmB1 ALA 349 H 0.13 0.43 -0.32 -0.55 8.40 8.09 1fcmB1 ALA 349 HA 0.12 0.02 0.33 -0.75 4.34 4.06 1fcmB1 ALA 349 HB3 0.10 0.03 0.04 -0.04 1.41 1.55 1fcmB1 ALA 350 H 0.25 0.63 -0.10 -0.55 8.40 8.64 1fcmB1 ALA 350 HA 0.24 -0.01 0.35 -0.75 4.34 4.16 1fcmB1 ALA 350 HB3 0.56 0.01 -0.02 -0.04 1.41 1.92 1fcmB1 TRP 351 H 0.50 0.75 -0.27 -0.55 7.97 8.41 1fcmB1 TRP 351 HA 0.43 -0.03 0.35 -0.75 4.62 4.61 1fcmB1 TRP 351 HB2 -0.03 -0.04 0.02 -0.04 3.23 3.13 1fcmB1 TRP 351 HB3 0.07 0.13 0.15 -0.04 3.23 3.54 1fcmB1 TRP 351 HD1 0.04 0.05 -0.13 -0.04 7.22 7.14 1fcmB1 TRP 351 HE1 0.02 -0.00 -0.10 -0.04 10.20 10.09 1fcmB1 TRP 351 HE3 -0.40 0.01 -0.07 -0.04 7.59 7.10 1fcmB1 TRP 351 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1fcmB1 TRP 351 HZ3 0.10 -0.06 -0.05 -0.04 7.13 7.07 1fcmB1 TRP 351 HH2 -0.20 0.04 0.02 -0.04 7.19 7.02 1fcmB1 GLN 352 H 0.24 0.57 -0.18 -0.55 8.47 8.55 1fcmB1 GLN 352 HA -0.19 -0.02 0.34 -0.75 4.36 3.74 1fcmB1 GLN 352 HB2 0.11 0.20 0.17 -0.04 2.15 2.60 1fcmB1 GLN 352 HB3 0.04 -0.04 -0.07 -0.04 2.02 1.91 1fcmB1 GLN 352 HG2 0.14 -0.05 0.02 -0.04 2.40 2.47 1fcmB1 GLN 352 HG3 0.27 0.03 0.02 -0.04 2.39 2.68 1fcmB1 GLN 352 HE21 0.07 0.00 -0.03 -0.04 6.97 6.97 1fcmB1 GLN 352 HE22 0.11 -0.04 -0.03 -0.04 7.69 7.69 1fcmB1 ILE 353 H 0.05 0.42 -0.27 -0.55 8.25 7.89 1fcmB1 ILE 353 HA -0.02 0.04 0.37 -0.75 4.18 3.81 1fcmB1 ILE 353 HB 0.06 0.04 0.09 -0.04 1.89 2.03 1fcmB1 ILE 353 HG12 -0.00 -0.04 -0.21 -0.04 1.49 1.20 1fcmB1 ILE 353 HG13 0.04 0.17 -0.01 -0.04 1.21 1.37 1fcmB1 ILE 353 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1fcmB1 ILE 353 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1fcmB1 LEU 354 H 0.01 0.58 -0.03 -0.55 8.37 8.39 1fcmB1 LEU 354 HA -0.06 0.06 0.36 -0.75 4.35 3.96 1fcmB1 LEU 354 HB2 0.11 0.08 0.03 -0.04 1.64 1.82 1fcmB1 LEU 354 HB3 -0.15 -0.04 -0.06 -0.04 1.64 1.35 1fcmB1 LEU 354 HG 0.03 0.08 -0.05 -0.04 1.64 1.67 1fcmB1 LEU 354 HD13 -0.36 -0.01 -0.21 -0.04 0.93 0.31 1fcmB1 LEU 354 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.55 1fcmB1 ASN 355 H -0.38 0.57 -0.25 -0.55 8.53 7.92 1fcmB1 ASN 355 HA -0.10 0.09 0.43 -0.75 4.76 4.43 1fcmB1 ASN 355 HB2 -1.51 -0.03 0.06 -0.04 2.88 1.36 1fcmB1 ASN 355 HB3 -0.82 0.08 0.02 -0.04 2.79 2.02 1fcmB1 ASN 355 HD21 0.16 -0.03 0.04 -0.04 7.03 7.15 1fcmB1 ASN 355 HD22 0.26 0.02 0.04 -0.04 7.74 8.02 1fcmB1 ALA 356 H -0.12 0.35 -0.50 -0.55 8.40 7.59 1fcmB1 ALA 356 HA -0.02 0.06 0.60 -0.75 4.34 4.22 1fcmB1 ALA 356 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 1fcmB1 LEU 357 H -0.04 0.27 -0.39 -0.55 8.37 7.67 1fcmB1 LEU 357 HA 0.07 0.14 0.77 -0.75 4.35 4.57 1fcmB1 LEU 357 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 1fcmB1 LEU 357 HB3 0.30 -0.06 0.15 -0.04 1.64 1.99 1fcmB1 LEU 357 HG 0.01 0.29 -0.00 -0.04 1.64 1.90 1fcmB1 LEU 357 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1fcmB1 LEU 357 HD23 0.03 0.01 -0.27 -0.04 0.89 0.61 1fcmB1 GLN 358 H 0.01 0.25 -0.66 -0.55 8.47 7.53 1fcmB1 GLN 358 HA 0.05 0.02 0.08 -0.75 4.36 3.76