============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 26 1.040 24.345 56.332 21.872 -99.200 -91.000 TRP6 26 1.020 22.939 57.025 20.087 -99.200 -91.000 TYR 30 0.840 31.404 66.211 22.238 -99.200 -91.000 TRP 39 1.040 24.123 60.067 15.087 -99.200 -91.000 TRP6 39 1.020 25.414 58.066 15.107 -99.200 -91.000 TYR 44 0.840 28.418 64.915 4.963 -99.200 -91.000 PHE 54 1.000 26.245 52.232 -7.893 -99.200 -91.000 TRP 56 1.040 32.283 57.845 -8.697 -99.200 -91.000 TRP6 56 1.020 33.360 59.962 -8.770 -99.200 -91.000 HIS 58 0.900 35.099 62.674 -15.904 -99.200 -91.000 TRP 59 1.040 39.539 60.369 -13.260 -99.200 -91.000 TRP6 59 1.020 37.610 61.194 -12.160 -99.200 -91.000 TRP 68 1.040 24.006 45.125 -9.182 -99.200 -91.000 TRP6 68 1.020 23.305 47.371 -8.961 -99.200 -91.000 TRP 79 1.040 17.927 50.520 8.317 -99.200 -91.000 TRP6 79 1.020 16.216 52.152 8.057 -99.200 -91.000 HIS 80 0.900 24.291 49.023 10.720 -99.200 -91.000 PHE 81 1.000 27.134 55.385 9.807 -99.200 -91.000 TYR 90 0.840 16.392 60.942 22.606 -99.200 -91.000 PHE 92 1.000 14.510 51.005 21.331 -99.200 -91.000 PHE 105 1.000 8.676 50.323 6.020 -99.200 -91.000 PHE 108 1.000 13.029 48.851 1.933 -99.200 -91.000 TYR 114 0.840 14.767 40.356 -9.392 -99.200 -91.000 TYR 121 0.840 26.111 57.714 -15.196 -99.200 -91.000 HIS 132 0.900 21.492 70.148 -1.673 -99.200 -91.000 PHE 137 1.000 24.065 72.584 9.348 -99.200 -91.000 PHE 139 1.000 18.597 66.353 7.613 -99.200 -91.000 TYR 148 0.840 17.945 53.816 3.320 -99.200 -91.000 PHE 149 1.000 12.400 53.270 4.163 -99.200 -91.000 TYR 163 0.840 15.097 41.865 10.980 -99.200 -91.000 TYR 166 0.840 20.670 46.990 11.455 -99.200 -91.000 PHE 175 1.000 35.290 39.832 15.622 -99.200 -91.000 TYR 181 0.840 36.650 49.542 12.895 -99.200 -91.000 TYR 186 0.840 38.855 44.733 13.142 -99.200 -91.000 TRP 190 1.040 39.805 39.718 9.479 -99.200 -91.000 TRP6 190 1.020 37.714 38.929 10.273 -99.200 -91.000 PHE 209 1.000 24.318 40.346 17.394 -99.200 -91.000 TYR 213 0.840 31.339 38.612 18.627 -99.200 -91.000 TYR 220 0.840 40.607 39.922 14.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cicA1 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.88 2cicA1 MET 1 HB2 0.00 0.01 -0.12 -0.04 2.15 2.00 2cicA1 MET 1 HB3 -0.00 -0.11 -0.07 -0.04 2.03 1.81 2cicA1 MET 1 HG2 0.05 -0.01 -0.01 -0.04 2.63 2.62 2cicA1 MET 1 HG3 0.06 0.03 0.01 -0.04 2.56 2.62 2cicA1 MET 1 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 2cicA1 THR 2 H 0.00 0.03 0.10 -0.55 8.28 7.86 2cicA1 THR 2 HA -0.00 0.23 0.57 -0.75 4.39 4.44 2cicA1 THR 2 HB 0.01 -0.04 0.16 -0.04 4.32 4.42 2cicA1 THR 2 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 2cicA1 ASN 3 H 0.02 0.22 0.17 -0.55 8.53 8.39 2cicA1 ASN 3 HA 0.01 0.15 0.39 -0.75 4.76 4.55 2cicA1 ASN 3 HB2 0.12 -0.01 0.12 -0.04 2.88 3.07 2cicA1 ASN 3 HB3 0.25 0.04 0.02 -0.04 2.79 3.06 2cicA1 ASN 3 HD21 -0.08 0.08 0.05 -0.04 7.03 7.03 2cicA1 ASN 3 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2cicA1 ILE 4 H 0.04 0.12 -0.09 -0.55 8.25 7.77 2cicA1 ILE 4 HA 0.01 0.12 0.49 -0.75 4.18 4.04 2cicA1 ILE 4 HB 0.02 -0.02 0.05 -0.04 1.89 1.89 2cicA1 ILE 4 HG12 -0.01 0.08 -0.15 -0.04 1.49 1.37 2cicA1 ILE 4 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 2cicA1 ILE 4 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2cicA1 ILE 4 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 2cicA1 GLU 5 H -0.00 0.05 -0.36 -0.55 8.60 7.74 2cicA1 GLU 5 HA -0.00 0.04 0.39 -0.75 4.29 3.96 2cicA1 GLU 5 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 2cicA1 GLU 5 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.98 2cicA1 GLU 5 HG2 0.01 0.04 0.01 -0.04 2.34 2.37 2cicA1 GLU 5 HG3 0.01 -0.08 0.01 -0.04 2.34 2.23 2cicA1 ILE 6 H -0.08 0.54 -0.22 -0.55 8.25 7.94 2cicA1 ILE 6 HA -0.41 0.05 0.50 -0.75 4.18 3.57 2cicA1 ILE 6 HB -0.14 0.13 0.13 -0.04 1.89 1.97 2cicA1 ILE 6 HG12 -0.43 -0.03 -0.02 -0.04 1.49 0.97 2cicA1 ILE 6 HG13 -0.14 0.08 -0.09 -0.04 1.21 1.02 2cicA1 ILE 6 HG23 -0.76 -0.01 -0.14 -0.04 0.93 -0.03 2cicA1 ILE 6 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 2cicA1 LEU 7 H -0.04 0.54 -0.14 -0.55 8.37 8.19 2cicA1 LEU 7 HA 0.04 0.03 0.41 -0.75 4.35 4.07 2cicA1 LEU 7 HB2 -0.01 0.07 0.21 -0.04 1.64 1.87 2cicA1 LEU 7 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2cicA1 LEU 7 HG 0.10 0.15 0.05 -0.04 1.64 1.90 2cicA1 LEU 7 HD13 -0.34 -0.02 -0.03 -0.04 0.93 0.50 2cicA1 LEU 7 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.07 2cicA1 GLU 8 H -0.02 0.68 -0.09 -0.55 8.60 8.62 2cicA1 GLU 8 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 2cicA1 GLU 8 HB2 0.01 0.12 0.14 -0.04 2.09 2.31 2cicA1 GLU 8 HB3 0.05 -0.05 -0.05 -0.04 1.99 1.89 2cicA1 GLU 8 HG2 0.08 -0.08 -0.26 -0.04 2.34 2.04 2cicA1 GLU 8 HG3 0.02 0.15 -0.01 -0.04 2.34 2.47 2cicA1 ASN 9 H -0.06 0.52 -0.34 -0.55 8.53 8.10 2cicA1 ASN 9 HA -0.02 0.00 0.34 -0.75 4.76 4.33 2cicA1 ASN 9 HB2 0.02 0.00 0.16 -0.04 2.88 3.02 2cicA1 ASN 9 HB3 0.10 0.06 0.00 -0.04 2.79 2.92 2cicA1 ASN 9 HD21 0.19 -0.04 -0.02 -0.04 7.03 7.12 2cicA1 ASN 9 HD22 0.49 0.04 -0.05 -0.04 7.74 8.17 2cicA1 MET 10 H -0.06 0.58 -0.09 -0.55 8.47 8.35 2cicA1 MET 10 HA -0.01 0.01 0.59 -0.75 4.52 4.35 2cicA1 MET 10 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 2cicA1 MET 10 HB3 -0.42 -0.04 -0.01 -0.04 2.03 1.52 2cicA1 MET 10 HG2 0.06 -0.04 0.02 -0.04 2.63 2.63 2cicA1 MET 10 HG3 0.02 0.15 0.04 -0.04 2.56 2.73 2cicA1 MET 10 HE3 0.24 0.02 -0.11 -0.04 2.10 2.22 2cicA1 LEU 11 H -0.19 0.61 -0.12 -0.55 8.37 8.13 2cicA1 LEU 11 HA -0.30 0.01 0.35 -0.75 4.35 3.66 2cicA1 LEU 11 HB2 -0.30 0.09 0.18 -0.04 1.64 1.58 2cicA1 LEU 11 HB3 -0.32 -0.03 0.01 -0.04 1.64 1.25 2cicA1 LEU 11 HG -0.17 0.05 0.04 -0.04 1.64 1.51 2cicA1 LEU 11 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2cicA1 LEU 11 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.66 2cicA1 LYS 12 H -0.44 0.58 -0.15 -0.55 8.42 7.85 2cicA1 LYS 12 HA -0.80 -0.01 0.46 -0.75 4.32 3.22 2cicA1 LYS 12 HB2 -0.16 0.15 0.22 -0.04 1.87 2.04 2cicA1 LYS 12 HB3 -0.11 -0.04 0.04 -0.04 1.79 1.63 2cicA1 LYS 12 HG2 -0.10 -0.05 0.07 -0.04 1.46 1.33 2cicA1 LYS 12 HG3 -0.51 0.11 0.11 -0.04 1.46 1.13 2cicA1 LYS 12 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2cicA1 LYS 12 HD3 0.09 -0.02 0.01 -0.04 1.68 1.73 2cicA1 LYS 12 HE2 0.42 -0.07 0.01 -0.04 2.99 3.30 2cicA1 LYS 12 HE3 0.10 -0.01 -0.11 -0.04 2.99 2.93 2cicA1 LEU 13 H -0.08 0.58 -0.10 -0.55 8.37 8.23 2cicA1 LEU 13 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 2cicA1 LEU 13 HB2 0.23 0.13 0.16 -0.04 1.64 2.12 2cicA1 LEU 13 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.73 2cicA1 LEU 13 HG 0.07 0.09 0.08 -0.04 1.64 1.85 2cicA1 LEU 13 HD13 0.31 -0.02 -0.03 -0.04 0.93 1.15 2cicA1 LEU 13 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2cicA1 GLN 14 H -0.08 0.65 -0.13 -0.55 8.47 8.36 2cicA1 GLN 14 HA -0.04 0.01 0.53 -0.75 4.36 4.11 2cicA1 GLN 14 HB2 -0.19 0.06 0.07 -0.04 2.15 2.04 2cicA1 GLN 14 HB3 -0.20 0.08 0.02 -0.04 2.02 1.87 2cicA1 GLN 14 HG2 -0.37 -0.05 -0.13 -0.04 2.40 1.82 2cicA1 GLN 14 HG3 -0.31 -0.04 -0.18 -0.04 2.39 1.82 2cicA1 GLN 14 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 2cicA1 GLN 14 HE22 -0.30 -0.05 -0.02 -0.04 7.69 7.28 2cicA1 GLN 15 H -0.11 0.72 -0.07 -0.55 8.47 8.47 2cicA1 GLN 15 HA 0.24 0.00 0.51 -0.75 4.36 4.36 2cicA1 GLN 15 HB2 0.15 0.06 0.12 -0.04 2.15 2.44 2cicA1 GLN 15 HB3 0.08 0.11 0.17 -0.04 2.02 2.34 2cicA1 GLN 15 HG2 0.40 -0.01 -0.02 -0.04 2.40 2.72 2cicA1 GLN 15 HG3 0.29 -0.05 -0.20 -0.04 2.39 2.40 2cicA1 GLN 15 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.04 2cicA1 GLN 15 HE22 0.38 -0.04 -0.01 -0.04 7.69 7.97 2cicA1 LYS 16 H 0.02 0.60 -0.12 -0.55 8.42 8.37 2cicA1 LYS 16 HA 0.08 0.00 0.42 -0.75 4.32 4.07 2cicA1 LYS 16 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2cicA1 LYS 16 HB3 -0.00 0.10 0.18 -0.04 1.79 2.03 2cicA1 LYS 16 HG2 0.00 0.01 -0.20 -0.04 1.46 1.23 2cicA1 LYS 16 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 2cicA1 LYS 16 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 2cicA1 LYS 16 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2cicA1 LYS 16 HE2 -0.24 -0.04 -0.02 -0.04 2.99 2.65 2cicA1 LYS 16 HE3 -0.10 0.05 0.02 -0.04 2.99 2.92 2cicA1 LEU 17 H 0.01 0.62 -0.09 -0.55 8.37 8.36 2cicA1 LEU 17 HA 0.02 0.01 0.42 -0.75 4.35 4.05 2cicA1 LEU 17 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 2cicA1 LEU 17 HB3 -0.02 0.09 0.20 -0.04 1.64 1.87 2cicA1 LEU 17 HG -0.05 0.01 -0.30 -0.04 1.64 1.25 2cicA1 LEU 17 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 2cicA1 LEU 17 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2cicA1 ASN 18 H -0.13 0.62 -0.23 -0.55 8.53 8.25 2cicA1 ASN 18 HA -0.30 0.00 0.37 -0.75 4.76 4.07 2cicA1 ASN 18 HB2 -0.53 0.14 0.16 -0.04 2.88 2.61 2cicA1 ASN 18 HB3 -2.20 -0.06 -0.02 -0.04 2.79 0.46 2cicA1 ASN 18 HD21 -0.99 -0.05 -0.04 -0.04 7.03 5.91 2cicA1 ASN 18 HD22 -1.80 -0.01 -0.06 -0.04 7.74 5.83 2cicA1 ASP 19 H 0.10 0.62 -0.13 -0.55 8.40 8.45 2cicA1 ASP 19 HA 0.38 0.04 0.22 -0.75 4.63 4.51 2cicA1 ASP 19 HB2 0.15 0.13 0.14 -0.04 2.71 3.09 2cicA1 ASP 19 HB3 0.17 -0.08 -0.04 -0.04 2.70 2.71 2cicA1 GLU 20 H 0.04 0.52 -0.20 -0.55 8.60 8.42 2cicA1 GLU 20 HA 0.05 0.01 0.42 -0.75 4.29 4.03 2cicA1 GLU 20 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 2cicA1 GLU 20 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2cicA1 GLU 20 HG2 0.04 -0.06 0.00 -0.04 2.34 2.29 2cicA1 GLU 20 HG3 0.04 0.22 0.06 -0.04 2.34 2.61 2cicA1 THR 21 H -0.02 0.49 -0.13 -0.55 8.28 8.07 2cicA1 THR 21 HA 0.01 0.02 0.38 -0.75 4.39 4.05 2cicA1 THR 21 HB -0.06 0.01 0.13 -0.04 4.32 4.37 2cicA1 THR 21 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2cicA1 ASN 22 H 0.01 0.59 -0.06 -0.55 8.53 8.53 2cicA1 ASN 22 HA 0.07 0.06 0.75 -0.75 4.76 4.89 2cicA1 ASN 22 HB2 0.09 0.18 0.06 -0.04 2.88 3.16 2cicA1 ASN 22 HB3 0.18 -0.08 0.12 -0.04 2.79 2.97 2cicA1 ASN 22 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 2cicA1 ASN 22 HD22 -0.55 0.01 0.02 -0.04 7.74 7.18 2cicA1 GLY 23 H 0.12 0.33 -0.17 -0.55 8.43 8.15 2cicA1 GLY 23 HA2 0.14 0.07 0.45 -0.51 4.01 4.15 2cicA1 GLY 23 HA3 0.14 0.05 0.71 -0.51 4.01 4.40 2cicA1 LEU 24 H 0.13 0.10 0.16 -0.55 8.37 8.21 2cicA1 LEU 24 HA 0.20 -0.01 0.47 -0.75 4.35 4.25 2cicA1 LEU 24 HB2 0.07 0.04 0.11 -0.04 1.64 1.81 2cicA1 LEU 24 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 2cicA1 LEU 24 HG 0.09 0.01 0.09 -0.04 1.64 1.80 2cicA1 LEU 24 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 2cicA1 LEU 24 HD23 0.12 -0.00 0.03 -0.04 0.89 0.99 2cicA1 ASN 25 H -0.07 0.10 0.19 -0.55 8.53 8.20 2cicA1 ASN 25 HA -0.19 -0.03 0.33 -0.75 4.76 4.11 2cicA1 ASN 25 HB2 0.03 0.26 0.03 -0.04 2.88 3.15 2cicA1 ASN 25 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 2cicA1 ASN 25 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.92 2cicA1 ASN 25 HD22 0.02 0.11 -0.21 -0.04 7.74 7.62 2cicA1 TRP 26 H 0.12 0.26 -0.27 -0.55 7.97 7.53 2cicA1 TRP 26 HA 0.10 0.29 0.45 -0.75 4.62 4.70 2cicA1 TRP 26 HB2 0.16 -0.07 -0.05 -0.04 3.23 3.23 2cicA1 TRP 26 HB3 0.11 0.24 -0.04 -0.04 3.23 3.50 2cicA1 TRP 26 HD1 0.10 0.35 -0.16 -0.04 7.22 7.47 2cicA1 TRP 26 HE1 0.07 0.02 -0.09 -0.04 10.20 10.17 2cicA1 TRP 26 HE3 0.43 -0.01 -0.51 -0.04 7.59 7.46 2cicA1 TRP 26 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 2cicA1 TRP 26 HZ3 0.24 0.03 -0.11 -0.04 7.13 7.25 2cicA1 TRP 26 HH2 -0.21 0.01 -0.05 -0.04 7.19 6.90 2cicA1 GLU 27 H -0.90 0.00 -0.39 -0.55 8.60 6.76 2cicA1 GLU 27 HA -0.20 0.05 0.34 -0.75 4.29 3.74 2cicA1 GLU 27 HB2 -0.31 -0.04 -0.04 -0.04 2.09 1.66 2cicA1 GLU 27 HB3 -0.32 0.15 0.05 -0.04 1.99 1.82 2cicA1 GLU 27 HG2 -0.93 0.15 -0.08 -0.04 2.34 1.44 2cicA1 GLU 27 HG3 -2.03 -0.02 -0.09 -0.04 2.34 0.16 2cicA1 ASN 28 H -0.01 0.42 -0.46 -0.55 8.53 7.93 2cicA1 ASN 28 HA 0.06 0.15 0.75 -0.75 4.76 4.96 2cicA1 ASN 28 HB2 0.07 0.17 0.11 -0.04 2.88 3.19 2cicA1 ASN 28 HB3 0.07 -0.03 0.14 -0.04 2.79 2.93 2cicA1 ASN 28 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.94 2cicA1 ASN 28 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 2cicA1 GLY 29 H 0.14 0.47 -0.14 -0.55 8.43 8.35 2cicA1 GLY 29 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 2cicA1 GLY 29 HA3 -0.02 0.18 0.66 -0.51 4.01 4.32 2cicA1 TYR 30 H 0.19 0.20 0.04 -0.55 8.29 8.17 2cicA1 TYR 30 HA 0.01 0.24 0.92 -0.75 4.56 4.98 2cicA1 TYR 30 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.96 2cicA1 TYR 30 HB3 0.03 0.11 -0.10 -0.04 2.98 2.98 2cicA1 TYR 30 HD2 0.01 -0.02 -0.41 -0.04 7.15 6.68 2cicA1 TYR 30 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 2cicA1 THR 31 H 0.09 0.50 0.22 -0.55 8.28 8.55 2cicA1 THR 31 HA 0.15 0.31 0.80 -0.75 4.39 4.89 2cicA1 THR 31 HB 0.07 0.02 0.22 -0.04 4.32 4.60 2cicA1 THR 31 HG23 0.00 0.05 0.02 -0.04 1.22 1.26 2cicA1 LYS 32 H 0.11 0.42 0.19 -0.55 8.42 8.58 2cicA1 LYS 32 HA 0.08 0.11 0.32 -0.75 4.32 4.07 2cicA1 LYS 32 HB2 0.08 0.05 0.12 -0.04 1.87 2.08 2cicA1 LYS 32 HB3 0.06 -0.03 0.04 -0.04 1.79 1.82 2cicA1 LYS 32 HG2 0.04 0.00 -0.20 -0.04 1.46 1.27 2cicA1 LYS 32 HG3 0.05 0.01 0.09 -0.04 1.46 1.57 2cicA1 LYS 32 HD2 0.05 -0.02 0.03 -0.04 1.69 1.72 2cicA1 LYS 32 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 2cicA1 LYS 32 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 2cicA1 LYS 32 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2cicA1 GLU 33 H 0.06 0.06 -0.20 -0.55 8.60 7.97 2cicA1 GLU 33 HA 0.04 0.17 0.55 -0.75 4.29 4.29 2cicA1 GLU 33 HB2 0.04 -0.05 0.01 -0.04 2.09 2.05 2cicA1 GLU 33 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 2cicA1 GLU 33 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 2cicA1 GLU 33 HG3 0.03 0.03 -0.04 -0.04 2.34 2.33 2cicA1 GLY 34 H 0.09 0.40 -0.60 -0.55 8.43 7.78 2cicA1 GLY 34 HA2 0.13 0.10 0.19 -0.51 4.01 3.93 2cicA1 GLY 34 HA3 0.05 0.10 0.46 -0.51 4.01 4.11 2cicA1 LYS 35 H 0.10 -0.03 -0.09 -0.55 8.42 7.84 2cicA1 LYS 35 HA 0.06 0.15 0.79 -0.75 4.32 4.57 2cicA1 LYS 35 HB2 -0.00 -0.11 0.04 -0.04 1.87 1.76 2cicA1 LYS 35 HB3 -0.04 0.09 -0.06 -0.04 1.79 1.75 2cicA1 LYS 35 HG2 0.03 -0.03 -0.20 -0.04 1.46 1.22 2cicA1 LYS 35 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 2cicA1 LYS 35 HD2 0.02 0.06 -0.06 -0.04 1.69 1.67 2cicA1 LYS 35 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2cicA1 LYS 35 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2cicA1 LYS 35 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 2cicA1 LEU 36 H -0.05 0.13 0.17 -0.55 8.37 8.06 2cicA1 LEU 36 HA -0.82 0.24 0.52 -0.75 4.35 3.54 2cicA1 LEU 36 HB2 -0.21 0.03 0.11 -0.04 1.64 1.53 2cicA1 LEU 36 HB3 -0.15 -0.06 0.14 -0.04 1.64 1.53 2cicA1 LEU 36 HG -0.44 0.00 0.04 -0.04 1.64 1.21 2cicA1 LEU 36 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.79 2cicA1 LEU 36 HD23 -0.18 -0.05 -0.47 -0.04 0.89 0.14 2cicA1 ILE 37 H -0.44 0.81 0.32 -0.55 8.25 8.39 2cicA1 ILE 37 HA -0.45 0.10 0.80 -0.75 4.18 3.87 2cicA1 ILE 37 HB -0.31 0.05 0.03 -0.04 1.89 1.62 2cicA1 ILE 37 HG12 -0.31 -0.02 -0.18 -0.04 1.49 0.95 2cicA1 ILE 37 HG13 -0.19 0.09 -0.25 -0.04 1.21 0.82 2cicA1 ILE 37 HG23 -1.29 -0.04 -0.21 -0.04 0.93 -0.66 2cicA1 ILE 37 HD13 0.09 0.01 -0.22 -0.04 0.88 0.71 2cicA1 SER 38 H -0.47 0.25 0.02 -0.55 8.46 7.71 2cicA1 SER 38 HA -0.24 0.26 0.95 -0.75 4.49 4.71 2cicA1 SER 38 HB2 -0.15 0.15 -0.02 -0.04 3.95 3.89 2cicA1 SER 38 HB3 -0.22 0.02 0.15 -0.04 3.93 3.84 2cicA1 TRP 39 H -0.23 0.30 0.00 -0.55 7.97 7.50 2cicA1 TRP 39 HA -0.14 0.07 0.47 -0.75 4.62 4.27 2cicA1 TRP 39 HB2 0.02 0.03 0.07 -0.04 3.23 3.30 2cicA1 TRP 39 HB3 0.01 0.08 0.05 -0.04 3.23 3.33 2cicA1 TRP 39 HD1 0.09 0.06 -0.04 -0.04 7.22 7.28 2cicA1 TRP 39 HE1 0.43 0.08 -0.13 -0.04 10.20 10.55 2cicA1 TRP 39 HE3 0.05 -0.06 0.01 -0.04 7.59 7.55 2cicA1 TRP 39 HZ2 -0.43 0.03 -0.12 -0.04 7.44 6.88 2cicA1 TRP 39 HZ3 0.27 0.01 -0.08 -0.04 7.13 7.29 2cicA1 TRP 39 HH2 -0.28 0.02 -0.08 -0.04 7.19 6.81 2cicA1 ARG 40 H 0.10 0.12 -0.13 -0.55 8.46 7.99 2cicA1 ARG 40 HA 0.08 0.05 0.43 -0.75 4.34 4.15 2cicA1 ARG 40 HB2 0.03 -0.12 0.12 -0.04 1.90 1.89 2cicA1 ARG 40 HB3 0.09 0.39 0.10 -0.04 1.80 2.34 2cicA1 ARG 40 HG2 0.37 0.05 0.12 -0.04 1.67 2.17 2cicA1 ARG 40 HG3 0.21 -0.15 0.09 -0.04 1.67 1.78 2cicA1 ARG 40 HD2 0.11 -0.08 0.08 -0.04 3.22 3.29 2cicA1 ARG 40 HD3 0.07 -0.08 0.07 -0.04 3.22 3.24 2cicA1 ARG 41 H -0.22 0.09 -0.20 -0.55 8.46 7.57 2cicA1 ARG 41 HA -1.74 0.06 0.39 -0.75 4.34 2.30 2cicA1 ARG 41 HB2 -0.26 0.01 0.08 -0.04 1.90 1.69 2cicA1 ARG 41 HB3 -0.32 0.10 0.09 -0.04 1.80 1.63 2cicA1 ARG 41 HG2 -0.36 -0.01 -0.21 -0.04 1.67 1.05 2cicA1 ARG 41 HG3 -0.44 -0.02 0.02 -0.04 1.67 1.20 2cicA1 ARG 41 HD2 -0.15 0.02 -0.02 -0.04 3.22 3.02 2cicA1 ARG 41 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.06 2cicA1 CYS 42 H -0.35 0.42 -0.18 -0.55 8.50 7.84 2cicA1 CYS 42 HA -0.56 0.02 0.32 -0.75 4.58 3.60 2cicA1 CYS 42 HB2 -0.36 0.12 0.19 -0.04 2.97 2.88 2cicA1 CYS 42 HB3 -2.38 -0.04 0.02 -0.04 2.97 0.53 2cicA1 ILE 43 H -0.22 0.59 -0.26 -0.55 8.25 7.81 2cicA1 ILE 43 HA 0.02 -0.02 0.32 -0.75 4.18 3.76 2cicA1 ILE 43 HB -0.02 0.15 0.17 -0.04 1.89 2.15 2cicA1 ILE 43 HG12 0.10 -0.05 -0.10 -0.04 1.49 1.40 2cicA1 ILE 43 HG13 0.08 0.10 -0.02 -0.04 1.21 1.33 2cicA1 ILE 43 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 2cicA1 ILE 43 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 2cicA1 TYR 44 H -0.20 0.63 0.04 -0.55 8.29 8.21 2cicA1 TYR 44 HA -0.03 -0.01 0.35 -0.75 4.56 4.12 2cicA1 TYR 44 HB2 -0.05 -0.05 0.09 -0.04 3.06 3.01 2cicA1 TYR 44 HB3 -0.08 0.03 0.06 -0.04 2.98 2.95 2cicA1 TYR 44 HD2 -0.07 -0.00 -0.36 -0.04 7.15 6.68 2cicA1 TYR 44 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.65 2cicA1 MET 45 H -0.32 0.67 -0.25 -0.55 8.47 8.03 2cicA1 MET 45 HA 0.07 0.01 0.53 -0.75 4.52 4.37 2cicA1 MET 45 HB2 -0.21 0.16 0.11 -0.04 2.15 2.16 2cicA1 MET 45 HB3 -0.06 -0.07 -0.01 -0.04 2.03 1.86 2cicA1 MET 45 HG2 -0.31 0.08 0.05 -0.04 2.63 2.41 2cicA1 MET 45 HG3 -0.13 -0.04 -0.04 -0.04 2.56 2.31 2cicA1 MET 45 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2cicA1 GLU 46 H -0.05 0.63 -0.08 -0.55 8.60 8.55 2cicA1 GLU 46 HA 0.08 0.01 0.51 -0.75 4.29 4.14 2cicA1 GLU 46 HB2 0.21 0.15 0.11 -0.04 2.09 2.51 2cicA1 GLU 46 HB3 0.19 0.04 0.04 -0.04 1.99 2.22 2cicA1 GLU 46 HG2 0.28 -0.06 -0.21 -0.04 2.34 2.30 2cicA1 GLU 46 HG3 0.16 -0.04 -0.02 -0.04 2.34 2.39 2cicA1 CYS 47 H 0.07 0.67 -0.12 -0.55 8.50 8.58 2cicA1 CYS 47 HA 0.09 -0.01 0.49 -0.75 4.58 4.40 2cicA1 CYS 47 HB2 0.08 0.17 0.14 -0.04 2.97 3.31 2cicA1 CYS 47 HB3 0.04 -0.04 -0.04 -0.04 2.97 2.89 2cicA1 ALA 48 H 0.05 0.50 -0.24 -0.55 8.40 8.17 2cicA1 ALA 48 HA -0.05 -0.01 0.50 -0.75 4.34 4.02 2cicA1 ALA 48 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2cicA1 GLU 49 H 0.05 0.45 -0.18 -0.55 8.60 8.38 2cicA1 GLU 49 HA 0.05 0.01 0.38 -0.75 4.29 3.97 2cicA1 GLU 49 HB2 0.06 0.16 0.18 -0.04 2.09 2.45 2cicA1 GLU 49 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.89 2cicA1 GLU 49 HG2 0.05 0.23 0.09 -0.04 2.34 2.66 2cicA1 GLU 49 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 2cicA1 LEU 50 H 0.06 0.55 -0.21 -0.55 8.37 8.23 2cicA1 LEU 50 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 2cicA1 LEU 50 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 2cicA1 LEU 50 HB3 0.10 0.17 0.17 -0.04 1.64 2.04 2cicA1 LEU 50 HG 0.27 0.00 -0.27 -0.04 1.64 1.60 2cicA1 LEU 50 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 2cicA1 LEU 50 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2cicA1 ILE 51 H 0.04 0.60 -0.15 -0.55 8.25 8.19 2cicA1 ILE 51 HA 0.25 -0.06 0.35 -0.75 4.18 3.97 2cicA1 ILE 51 HB -0.17 0.15 0.18 -0.04 1.89 2.01 2cicA1 ILE 51 HG12 -0.07 -0.09 0.03 -0.04 1.49 1.32 2cicA1 ILE 51 HG13 -0.02 0.17 0.06 -0.04 1.21 1.38 2cicA1 ILE 51 HG23 -0.72 -0.02 -0.12 -0.04 0.93 0.02 2cicA1 ILE 51 HD13 -0.18 -0.03 -0.08 -0.04 0.88 0.55 2cicA1 ASP 52 H 0.07 0.46 -0.28 -0.55 8.40 8.10 2cicA1 ASP 52 HA 0.43 0.03 0.54 -0.75 4.63 4.88 2cicA1 ASP 52 HB2 0.08 0.19 0.13 -0.04 2.71 3.07 2cicA1 ASP 52 HB3 0.08 -0.07 0.07 -0.04 2.70 2.75 2cicA1 SER 53 H -0.12 0.57 -0.45 -0.55 8.46 7.92 2cicA1 SER 53 HA -0.25 0.03 0.59 -0.75 4.49 4.11 2cicA1 SER 53 HB2 -1.28 0.00 -0.06 -0.04 3.95 2.58 2cicA1 SER 53 HB3 -0.59 -0.16 0.11 -0.04 3.93 3.25 2cicA1 PHE 54 H 0.05 0.55 -0.21 -0.55 8.34 8.18 2cicA1 PHE 54 HA -0.15 0.10 0.77 -0.75 4.62 4.59 2cicA1 PHE 54 HB2 0.04 0.12 0.03 -0.04 3.15 3.30 2cicA1 PHE 54 HB3 -0.10 -0.09 -0.02 -0.04 3.06 2.81 2cicA1 PHE 54 HD2 -0.14 0.04 0.00 -0.04 7.28 7.14 2cicA1 PHE 54 HE2 -0.26 -0.01 -0.14 -0.04 7.38 6.92 2cicA1 PHE 54 HZ 0.06 0.00 -0.09 -0.04 7.32 7.25 2cicA1 THR 55 H 0.05 0.12 0.06 -0.55 8.28 7.97 2cicA1 THR 55 HA -0.14 0.15 0.48 -0.75 4.39 4.13 2cicA1 THR 55 HB -0.06 0.12 0.16 -0.04 4.32 4.49 2cicA1 THR 55 HG23 -0.08 -0.03 0.02 -0.04 1.22 1.09 2cicA1 TRP 56 H 0.15 0.58 -0.14 -0.55 7.97 8.02 2cicA1 TRP 56 HA 0.06 0.07 0.40 -0.75 4.62 4.40 2cicA1 TRP 56 HB2 0.09 -0.05 0.01 -0.04 3.23 3.24 2cicA1 TRP 56 HB3 0.02 0.01 -0.03 -0.04 3.23 3.19 2cicA1 TRP 56 HD1 0.01 0.37 0.02 -0.04 7.22 7.59 2cicA1 TRP 56 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 2cicA1 TRP 56 HE3 0.17 -0.02 -0.22 -0.04 7.59 7.47 2cicA1 TRP 56 HZ2 0.07 0.01 -0.04 -0.04 7.44 7.44 2cicA1 TRP 56 HZ3 0.36 -0.03 -0.06 -0.04 7.13 7.36 2cicA1 TRP 56 HH2 0.30 -0.00 -0.04 -0.04 7.19 7.40 2cicA1 LYS 57 H -1.05 0.14 -0.08 -0.55 8.42 6.87 2cicA1 LYS 57 HA -1.25 0.04 0.44 -0.75 4.32 2.79 2cicA1 LYS 57 HB2 -1.27 0.15 0.11 -0.04 1.87 0.82 2cicA1 LYS 57 HB3 -2.66 -0.15 -0.01 -0.04 1.79 -1.07 2cicA1 LYS 57 HG2 -2.81 0.00 -0.02 -0.04 1.46 -1.40 2cicA1 LYS 57 HG3 -2.38 0.04 0.03 -0.04 1.46 -0.89 2cicA1 LYS 57 HD2 -0.90 0.04 -0.02 -0.04 1.69 0.77 2cicA1 LYS 57 HD3 -1.50 -0.04 -0.04 -0.04 1.68 0.06 2cicA1 LYS 57 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.73 2cicA1 LYS 57 HE3 -0.25 0.04 -0.02 -0.04 2.99 2.73 2cicA1 HIS 58 H -0.05 0.14 0.20 -0.55 8.41 8.16 2cicA1 HIS 58 HA 0.00 0.19 0.39 -0.75 4.63 4.46 2cicA1 HIS 58 HB2 0.13 -0.00 0.13 -0.04 3.26 3.48 2cicA1 HIS 58 HB3 0.17 0.07 0.11 -0.04 3.20 3.51 2cicA1 HIS 58 HD2 0.22 0.00 -0.20 -0.04 6.97 6.95 2cicA1 HIS 58 HE1 0.15 0.00 0.00 -0.04 7.75 7.86 2cicA1 TRP 59 H -0.63 0.02 -0.41 -0.55 7.97 6.40 2cicA1 TRP 59 HA -0.06 0.23 0.85 -0.75 4.62 4.88 2cicA1 TRP 59 HB2 -0.11 0.02 0.10 -0.04 3.23 3.20 2cicA1 TRP 59 HB3 -0.25 -0.00 -0.09 -0.04 3.23 2.85 2cicA1 TRP 59 HD1 -0.12 -0.00 -0.12 -0.04 7.22 6.93 2cicA1 TRP 59 HE1 -0.14 0.01 -0.08 -0.04 10.20 9.96 2cicA1 TRP 59 HE3 -1.61 -0.07 0.01 -0.04 7.59 5.87 2cicA1 TRP 59 HZ2 -0.15 0.03 -0.04 -0.04 7.44 7.24 2cicA1 TRP 59 HZ3 -0.23 0.03 0.04 -0.04 7.13 6.93 2cicA1 TRP 59 HH2 -0.08 0.04 -0.02 -0.04 7.19 7.08 2cicA1 LYS 60 H -0.58 0.36 -0.23 -0.55 8.42 7.41 2cicA1 LYS 60 HA -0.23 0.11 0.80 -0.75 4.32 4.24 2cicA1 LYS 60 HB2 -0.87 -0.00 -0.23 -0.04 1.87 0.72 2cicA1 LYS 60 HB3 -0.87 0.00 -0.02 -0.04 1.79 0.86 2cicA1 LYS 60 HG2 -0.27 0.04 -0.22 -0.04 1.46 0.96 2cicA1 LYS 60 HG3 -0.19 0.00 0.01 -0.04 1.46 1.25 2cicA1 LYS 60 HD2 -0.22 -0.01 -0.06 -0.04 1.69 1.36 2cicA1 LYS 60 HD3 -0.35 0.01 -0.07 -0.04 1.68 1.23 2cicA1 LYS 60 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.85 2cicA1 LYS 60 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 2cicA1 ASN 61 H -0.15 0.14 0.07 -0.55 8.53 8.05 2cicA1 ASN 61 HA -0.10 -0.01 0.32 -0.75 4.76 4.21 2cicA1 ASN 61 HB2 -0.16 -0.04 -0.09 -0.04 2.88 2.55 2cicA1 ASN 61 HB3 -0.18 0.11 0.06 -0.04 2.79 2.74 2cicA1 ASN 61 HD21 -0.07 0.05 -0.01 -0.04 7.03 6.96 2cicA1 ASN 61 HD22 -0.10 -0.04 -0.30 -0.04 7.74 7.27 2cicA1 ILE 62 H -0.09 0.05 -0.14 -0.55 8.25 7.52 2cicA1 ILE 62 HA -0.13 0.26 -0.00 -0.75 4.18 3.56 2cicA1 ILE 62 HB -0.01 0.03 0.02 -0.04 1.89 1.88 2cicA1 ILE 62 HG12 -0.03 -0.09 -0.06 -0.04 1.49 1.27 2cicA1 ILE 62 HG13 -0.02 0.01 -0.23 -0.04 1.21 0.93 2cicA1 ILE 62 HG23 -0.08 0.05 -0.31 -0.04 0.93 0.54 2cicA1 ILE 62 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2cicA1 SER 63 H -0.05 0.03 -0.39 -0.55 8.46 7.50 2cicA1 SER 63 HA -0.02 0.18 0.85 -0.75 4.49 4.75 2cicA1 SER 63 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2cicA1 SER 63 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2cicA1 SER 64 H -0.04 0.38 0.05 -0.55 8.46 8.30 2cicA1 SER 64 HA -0.05 0.04 0.44 -0.75 4.49 4.17 2cicA1 SER 64 HB2 -0.08 0.08 -0.04 -0.04 3.95 3.87 2cicA1 SER 64 HB3 -0.09 0.02 -0.02 -0.04 3.93 3.79 2cicA1 LEU 65 H -0.04 0.13 0.11 -0.55 8.37 8.02 2cicA1 LEU 65 HA -0.02 0.07 0.69 -0.75 4.35 4.34 2cicA1 LEU 65 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 2cicA1 LEU 65 HB3 0.01 0.02 0.08 -0.04 1.64 1.72 2cicA1 LEU 65 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 2cicA1 LEU 65 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 2cicA1 LEU 65 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 2cicA1 THR 66 H -0.11 0.05 0.17 -0.55 8.28 7.84 2cicA1 THR 66 HA -0.40 0.26 0.43 -0.75 4.39 3.92 2cicA1 THR 66 HB -1.09 -0.06 0.01 -0.04 4.32 3.13 2cicA1 THR 66 HG23 -1.57 0.03 -0.28 -0.04 1.22 -0.64 2cicA1 ASN 67 H -0.39 0.31 0.18 -0.55 8.53 8.09 2cicA1 ASN 67 HA -0.15 0.16 0.94 -0.75 4.76 4.96 2cicA1 ASN 67 HB2 -0.14 0.13 0.14 -0.04 2.88 2.97 2cicA1 ASN 67 HB3 -0.19 0.02 0.28 -0.04 2.79 2.86 2cicA1 ASN 67 HD21 -0.04 0.02 0.03 -0.04 7.03 6.99 2cicA1 ASN 67 HD22 -0.07 0.09 0.04 -0.04 7.74 7.77 2cicA1 TRP 68 H 0.04 0.31 0.09 -0.55 7.97 7.86 2cicA1 TRP 68 HA -0.02 0.09 0.36 -0.75 4.62 4.29 2cicA1 TRP 68 HB2 0.01 0.00 0.08 -0.04 3.23 3.29 2cicA1 TRP 68 HB3 0.02 0.13 0.07 -0.04 3.23 3.41 2cicA1 TRP 68 HD1 0.02 0.01 0.05 -0.04 7.22 7.26 2cicA1 TRP 68 HE1 0.05 -0.09 -0.07 -0.04 10.20 10.05 2cicA1 TRP 68 HE3 0.07 0.03 0.04 -0.04 7.59 7.69 2cicA1 TRP 68 HZ2 0.10 -0.09 -0.32 -0.04 7.44 7.10 2cicA1 TRP 68 HZ3 0.24 0.00 -0.04 -0.04 7.13 7.30 2cicA1 TRP 68 HH2 0.16 -0.04 -0.12 -0.04 7.19 7.15 2cicA1 GLU 69 H 0.09 0.09 -0.15 -0.55 8.60 8.08 2cicA1 GLU 69 HA 0.08 0.15 0.59 -0.75 4.29 4.36 2cicA1 GLU 69 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2cicA1 GLU 69 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2cicA1 GLU 69 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 2cicA1 GLU 69 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 2cicA1 ASN 70 H -0.05 0.13 -0.23 -0.55 8.53 7.83 2cicA1 ASN 70 HA -0.04 0.04 0.41 -0.75 4.76 4.41 2cicA1 ASN 70 HB2 -0.16 0.24 0.17 -0.04 2.88 3.09 2cicA1 ASN 70 HB3 -0.11 0.04 -0.02 -0.04 2.79 2.65 2cicA1 ASN 70 HD21 -0.09 0.00 0.03 -0.04 7.03 6.93 2cicA1 ASN 70 HD22 -0.13 0.08 0.06 -0.04 7.74 7.71 2cicA1 VAL 71 H -0.09 0.35 -0.14 -0.55 8.24 7.81 2cicA1 VAL 71 HA -0.05 0.04 0.49 -0.75 4.13 3.85 2cicA1 VAL 71 HB 0.21 0.11 0.16 -0.04 2.12 2.56 2cicA1 VAL 71 HG13 0.34 -0.00 -0.10 -0.04 0.97 1.17 2cicA1 VAL 71 HG23 -0.56 0.04 -0.02 -0.04 0.95 0.37 2cicA1 ARG 72 H 0.10 0.42 -0.33 -0.55 8.46 8.10 2cicA1 ARG 72 HA 0.12 0.03 0.30 -0.75 4.34 4.03 2cicA1 ARG 72 HB2 0.07 0.12 0.19 -0.04 1.90 2.24 2cicA1 ARG 72 HB3 0.08 -0.08 -0.01 -0.04 1.80 1.75 2cicA1 ARG 72 HG2 0.11 0.00 -0.03 -0.04 1.67 1.71 2cicA1 ARG 72 HG3 0.15 0.32 0.13 -0.04 1.67 2.23 2cicA1 ARG 72 HD2 0.07 -0.05 0.00 -0.04 3.22 3.19 2cicA1 ARG 72 HD3 0.05 -0.09 -0.02 -0.04 3.22 3.12 2cicA1 ILE 73 H 0.04 0.45 -0.15 -0.55 8.25 8.04 2cicA1 ILE 73 HA 0.06 0.01 0.40 -0.75 4.18 3.90 2cicA1 ILE 73 HB -0.01 0.10 0.12 -0.04 1.89 2.07 2cicA1 ILE 73 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.43 2cicA1 ILE 73 HG13 0.01 0.10 0.06 -0.04 1.21 1.33 2cicA1 ILE 73 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 2cicA1 ILE 73 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.75 2cicA1 GLU 74 H 0.04 0.54 -0.23 -0.55 8.60 8.41 2cicA1 GLU 74 HA 0.07 -0.00 0.45 -0.75 4.29 4.05 2cicA1 GLU 74 HB2 0.05 0.14 0.17 -0.04 2.09 2.41 2cicA1 GLU 74 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.96 2cicA1 GLU 74 HG2 -0.01 0.08 0.00 -0.04 2.34 2.38 2cicA1 GLU 74 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 2cicA1 ILE 75 H 0.13 0.65 -0.12 -0.55 8.25 8.35 2cicA1 ILE 75 HA 0.24 -0.01 0.45 -0.75 4.18 4.11 2cicA1 ILE 75 HB 0.14 0.16 0.11 -0.04 1.89 2.26 2cicA1 ILE 75 HG12 0.14 0.14 0.02 -0.04 1.49 1.74 2cicA1 ILE 75 HG13 0.11 0.01 -0.07 -0.04 1.21 1.22 2cicA1 ILE 75 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 2cicA1 ILE 75 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 2cicA1 VAL 76 H 0.18 0.50 -0.29 -0.55 8.24 8.08 2cicA1 VAL 76 HA 0.41 -0.03 0.55 -0.75 4.13 4.31 2cicA1 VAL 76 HB 0.16 0.15 0.14 -0.04 2.12 2.52 2cicA1 VAL 76 HG13 0.28 -0.01 -0.22 -0.04 0.97 0.98 2cicA1 VAL 76 HG23 0.21 0.00 -0.04 -0.04 0.95 1.08 2cicA1 ASP 77 H 0.13 0.68 -0.04 -0.55 8.40 8.62 2cicA1 ASP 77 HA -0.15 -0.01 0.48 -0.75 4.63 4.20 2cicA1 ASP 77 HB2 0.09 0.15 0.18 -0.04 2.71 3.09 2cicA1 ASP 77 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.63 2cicA1 ILE 78 H 0.23 0.64 -0.18 -0.55 8.25 8.39 2cicA1 ILE 78 HA 0.31 0.00 0.39 -0.75 4.18 4.14 2cicA1 ILE 78 HB 0.38 0.17 0.12 -0.04 1.89 2.52 2cicA1 ILE 78 HG12 0.20 -0.03 -0.07 -0.04 1.49 1.54 2cicA1 ILE 78 HG13 0.21 0.08 -0.03 -0.04 1.21 1.43 2cicA1 ILE 78 HG23 0.17 -0.03 -0.11 -0.04 0.93 0.92 2cicA1 ILE 78 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.89 2cicA1 TRP 79 H 0.41 0.43 -0.37 -0.55 7.97 7.89 2cicA1 TRP 79 HA -0.33 -0.05 0.33 -0.75 4.62 3.81 2cicA1 TRP 79 HB2 0.16 0.11 0.11 -0.04 3.23 3.56 2cicA1 TRP 79 HB3 0.17 0.18 0.14 -0.04 3.23 3.68 2cicA1 TRP 79 HD1 -0.17 0.04 -0.10 -0.04 7.22 6.95 2cicA1 TRP 79 HE1 -0.27 -0.02 -0.08 -0.04 10.20 9.79 2cicA1 TRP 79 HE3 -0.85 0.02 -0.04 -0.04 7.59 6.68 2cicA1 TRP 79 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.35 2cicA1 TRP 79 HZ3 -0.44 -0.00 -0.07 -0.04 7.13 6.57 2cicA1 TRP 79 HH2 0.11 -0.00 -0.06 -0.04 7.19 7.19 2cicA1 HIS 80 H 0.35 0.58 -0.15 -0.55 8.41 8.64 2cicA1 HIS 80 HA -0.12 -0.03 0.41 -0.75 4.63 4.15 2cicA1 HIS 80 HB2 -0.48 0.25 0.15 -0.04 3.26 3.15 2cicA1 HIS 80 HB3 -0.45 -0.05 -0.07 -0.04 3.20 2.59 2cicA1 HIS 80 HD2 -0.21 -0.02 -0.03 -0.04 6.97 6.67 2cicA1 HIS 80 HE1 -0.34 -0.04 -0.06 -0.04 7.75 7.26 2cicA1 PHE 81 H -0.08 0.47 -0.29 -0.55 8.34 7.89 2cicA1 PHE 81 HA -0.23 0.01 0.50 -0.75 4.62 4.15 2cicA1 PHE 81 HB2 0.02 0.15 0.07 -0.04 3.15 3.34 2cicA1 PHE 81 HB3 0.11 -0.05 0.00 -0.04 3.06 3.09 2cicA1 PHE 81 HD2 0.24 -0.02 -0.10 -0.04 7.28 7.36 2cicA1 PHE 81 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 2cicA1 PHE 81 HZ 0.03 0.00 -0.05 -0.04 7.32 7.27 2cicA1 ILE 82 H -0.14 0.62 -0.03 -0.55 8.25 8.14 2cicA1 ILE 82 HA -0.16 0.01 0.49 -0.75 4.18 3.77 2cicA1 ILE 82 HB -0.43 0.07 0.11 -0.04 1.89 1.60 2cicA1 ILE 82 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.25 2cicA1 ILE 82 HG13 -0.10 0.15 -0.03 -0.04 1.21 1.19 2cicA1 ILE 82 HG23 -0.30 -0.02 -0.15 -0.04 0.93 0.42 2cicA1 ILE 82 HD13 -0.40 -0.01 -0.12 -0.04 0.88 0.30 2cicA1 LEU 83 H -0.77 0.77 -0.07 -0.55 8.37 7.75 2cicA1 LEU 83 HA -0.62 -0.03 0.36 -0.75 4.35 3.30 2cicA1 LEU 83 HB2 -0.61 0.18 0.11 -0.04 1.64 1.28 2cicA1 LEU 83 HB3 -0.51 -0.07 -0.07 -0.04 1.64 0.95 2cicA1 LEU 83 HG -2.05 0.11 0.01 -0.04 1.64 -0.33 2cicA1 LEU 83 HD13 -0.83 -0.00 -0.16 -0.04 0.93 -0.11 2cicA1 LEU 83 HD23 -0.70 -0.03 -0.07 -0.04 0.89 0.05 2cicA1 SER 84 H -0.55 0.51 -0.32 -0.55 8.46 7.56 2cicA1 SER 84 HA -0.56 -0.00 0.38 -0.75 4.49 3.56 2cicA1 SER 84 HB2 -1.50 0.11 0.14 -0.04 3.95 2.65 2cicA1 SER 84 HB3 -2.93 -0.06 -0.02 -0.04 3.93 0.88 2cicA1 LEU 85 H -0.47 0.54 -0.16 -0.55 8.37 7.73 2cicA1 LEU 85 HA -0.18 -0.00 0.49 -0.75 4.35 3.90 2cicA1 LEU 85 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 2cicA1 LEU 85 HB3 -0.10 0.13 0.14 -0.04 1.64 1.77 2cicA1 LEU 85 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 2cicA1 LEU 85 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 2cicA1 LEU 85 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.99 2cicA1 LEU 86 H -0.24 0.58 -0.15 -0.55 8.37 8.02 2cicA1 LEU 86 HA -0.08 -0.02 0.46 -0.75 4.35 3.95 2cicA1 LEU 86 HB2 -0.21 0.13 0.12 -0.04 1.64 1.64 2cicA1 LEU 86 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 2cicA1 LEU 86 HG -0.21 0.23 0.01 -0.04 1.64 1.63 2cicA1 LEU 86 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.57 2cicA1 LEU 86 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 2cicA1 LEU 87 H -0.18 0.62 -0.11 -0.55 8.37 8.16 2cicA1 LEU 87 HA -0.11 0.02 0.40 -0.75 4.35 3.90 2cicA1 LEU 87 HB2 0.14 0.09 0.12 -0.04 1.64 1.95 2cicA1 LEU 87 HB3 0.06 -0.06 -0.04 -0.04 1.64 1.56 2cicA1 LEU 87 HG -0.09 0.10 0.03 -0.04 1.64 1.64 2cicA1 LEU 87 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2cicA1 LEU 87 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.95 2cicA1 GLU 88 H -0.11 0.57 -0.16 -0.55 8.60 8.36 2cicA1 GLU 88 HA -0.44 -0.03 0.40 -0.75 4.29 3.46 2cicA1 GLU 88 HB2 0.32 -0.02 0.10 -0.04 2.09 2.45 2cicA1 GLU 88 HB3 0.10 0.06 0.15 -0.04 1.99 2.26 2cicA1 GLU 88 HG2 0.09 0.03 -0.07 -0.04 2.34 2.35 2cicA1 GLU 88 HG3 0.21 0.06 0.11 -0.04 2.34 2.67 2cicA1 GLU 89 H -0.09 0.45 -0.21 -0.55 8.60 8.21 2cicA1 GLU 89 HA 0.04 -0.02 0.36 -0.75 4.29 3.91 2cicA1 GLU 89 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2cicA1 GLU 89 HB3 -0.02 0.08 0.15 -0.04 1.99 2.15 2cicA1 GLU 89 HG2 -0.00 -0.11 -0.03 -0.04 2.34 2.16 2cicA1 GLU 89 HG3 0.03 0.02 -0.25 -0.04 2.34 2.09 2cicA1 TYR 90 H -0.05 0.57 -0.16 -0.55 8.29 8.09 2cicA1 TYR 90 HA -0.03 0.18 0.09 -0.75 4.56 4.04 2cicA1 TYR 90 HB2 -0.05 0.30 -0.65 -0.04 3.06 2.62 2cicA1 TYR 90 HB3 -0.04 -0.02 -0.07 -0.04 2.98 2.81 2cicA1 TYR 90 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.00 2cicA1 TYR 90 HE2 -0.11 -0.06 -0.00 -0.04 6.85 6.63 2cicA1 ASP 97 HA -0.16 -0.06 0.27 -0.75 4.63 3.92 2cicA1 ASP 97 HB2 -0.07 0.10 0.07 -0.04 2.71 2.77 2cicA1 ASP 97 HB3 -0.03 0.04 0.00 -0.04 2.70 2.67 2cicA1 PHE 98 H -0.29 0.18 0.15 -0.55 8.34 7.83 2cicA1 PHE 98 HA -0.01 0.15 0.32 -0.75 4.62 4.32 2cicA1 PHE 98 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.18 2cicA1 PHE 98 HB3 -0.01 0.00 0.10 -0.04 3.06 3.11 2cicA1 PHE 98 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 2cicA1 PHE 98 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2cicA1 PHE 98 HZ 0.04 0.01 -0.01 -0.04 7.32 7.33 2cicA1 LYS 99 H 0.07 0.11 -0.16 -0.55 8.42 7.89 2cicA1 LYS 99 HA 0.06 0.04 0.36 -0.75 4.32 4.02 2cicA1 LYS 99 HB2 0.05 0.01 0.08 -0.04 1.87 1.96 2cicA1 LYS 99 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2cicA1 LYS 99 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 2cicA1 LYS 99 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 2cicA1 LYS 99 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2cicA1 LYS 99 HD3 0.02 0.04 -0.02 -0.04 1.68 1.67 2cicA1 LYS 99 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 2cicA1 LYS 99 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2cicA1 ALA 100 H 0.02 0.16 -0.36 -0.55 8.40 7.67 2cicA1 ALA 100 HA 0.01 0.02 0.31 -0.75 4.34 3.92 2cicA1 ALA 100 HB3 0.01 0.07 0.04 -0.04 1.41 1.48 2cicA1 ILE 101 H 0.05 0.40 -0.10 -0.55 8.25 8.05 2cicA1 ILE 101 HA 0.01 0.06 0.40 -0.75 4.18 3.90 2cicA1 ILE 101 HB 0.06 0.02 0.11 -0.04 1.89 2.04 2cicA1 ILE 101 HG12 0.03 0.12 0.04 -0.04 1.49 1.64 2cicA1 ILE 101 HG13 0.05 0.06 0.20 -0.04 1.21 1.48 2cicA1 ILE 101 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 2cicA1 ILE 101 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.75 2cicA1 ALA 102 H 0.04 0.70 -0.06 -0.55 8.40 8.53 2cicA1 ALA 102 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 2cicA1 ALA 102 HB3 0.01 0.00 0.07 -0.04 1.41 1.44 2cicA1 THR 103 H 0.00 0.73 -0.12 -0.55 8.28 8.34 2cicA1 THR 103 HA -0.01 -0.06 0.46 -0.75 4.39 4.03 2cicA1 THR 103 HB 0.00 0.15 0.13 -0.04 4.32 4.56 2cicA1 THR 103 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 2cicA1 GLU 104 H -0.00 0.46 -0.23 -0.55 8.60 8.28 2cicA1 GLU 104 HA 0.00 0.02 0.40 -0.75 4.29 3.96 2cicA1 GLU 104 HB2 0.00 0.17 0.18 -0.04 2.09 2.41 2cicA1 GLU 104 HB3 0.01 -0.09 -0.04 -0.04 1.99 1.83 2cicA1 GLU 104 HG2 0.01 0.12 0.06 -0.04 2.34 2.49 2cicA1 GLU 104 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 2cicA1 VAL 105 H -0.03 0.53 -0.07 -0.55 8.24 8.11 2cicA1 VAL 105 HA 0.03 -0.01 0.46 -0.75 4.13 3.86 2cicA1 VAL 105 HB -0.09 0.06 0.17 -0.04 2.12 2.22 2cicA1 VAL 105 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 2cicA1 VAL 105 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 2cicA1 ASN 106 H -0.18 0.72 -0.09 -0.55 8.53 8.43 2cicA1 ASN 106 HA -0.65 -0.04 0.27 -0.75 4.76 3.59 2cicA1 ASN 106 HB2 -0.12 -0.02 0.05 -0.04 2.88 2.75 2cicA1 ASN 106 HB3 -0.04 0.15 0.07 -0.04 2.79 2.94 2cicA1 ASN 106 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.97 2cicA1 ASN 106 HD22 0.03 0.09 -0.11 -0.04 7.74 7.71 2cicA1 ALA 107 H -0.03 0.30 -0.62 -0.55 8.40 7.50 2cicA1 ALA 107 HA 0.04 0.05 0.48 -0.75 4.34 4.16 2cicA1 ALA 107 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2cicA1 VAL 108 H 0.04 0.52 -0.26 -0.55 8.24 7.99 2cicA1 VAL 108 HA 0.09 -0.00 0.62 -0.75 4.13 4.09 2cicA1 VAL 108 HB 0.24 0.10 0.14 -0.04 2.12 2.55 2cicA1 VAL 108 HG13 0.23 -0.08 -0.09 -0.04 0.97 0.99 2cicA1 VAL 108 HG23 0.13 0.03 0.12 -0.04 0.95 1.19 2cicA1 SER 109 H 0.09 0.12 0.19 -0.55 8.46 8.31 2cicA1 SER 109 HA 0.07 0.15 0.11 -0.75 4.49 4.08 2cicA1 SER 109 HB2 0.06 -0.06 0.13 -0.04 3.95 4.05 2cicA1 SER 109 HB3 0.05 0.02 0.02 -0.04 3.93 3.98 2cicA1 VAL 110 H 0.12 0.08 -0.07 -0.55 8.24 7.82 2cicA1 VAL 110 HA 0.05 0.08 0.47 -0.75 4.13 3.98 2cicA1 VAL 110 HB 0.19 0.01 0.02 -0.04 2.12 2.30 2cicA1 VAL 110 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 2cicA1 VAL 110 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 2cicA1 PHE 111 H 0.18 0.46 -0.44 -0.55 8.34 7.99 2cicA1 PHE 111 HA -0.47 -0.01 0.26 -0.75 4.62 3.64 2cicA1 PHE 111 HB2 -0.19 -0.01 0.05 -0.04 3.15 2.95 2cicA1 PHE 111 HB3 -0.09 0.27 0.06 -0.04 3.06 3.26 2cicA1 PHE 111 HD2 -0.95 0.07 -0.08 -0.04 7.28 6.28 2cicA1 PHE 111 HE2 -0.12 -0.06 -0.09 -0.04 7.38 7.08 2cicA1 PHE 111 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.13 2cicA1 GLN 112 H 0.06 0.35 -0.20 -0.55 8.47 8.13 2cicA1 GLN 112 HA -0.14 0.02 0.48 -0.75 4.36 3.96 2cicA1 GLN 112 HB2 -0.00 0.10 0.11 -0.04 2.15 2.32 2cicA1 GLN 112 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 2cicA1 GLN 112 HG2 0.07 0.12 0.06 -0.04 2.40 2.62 2cicA1 GLN 112 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 2cicA1 GLN 112 HE21 0.19 -0.13 -0.01 -0.04 6.97 6.98 2cicA1 GLN 112 HE22 0.17 0.33 0.06 -0.04 7.69 8.21 2cicA1 ASP 113 H -0.04 0.20 -0.22 -0.55 8.40 7.80 2cicA1 ASP 113 HA -0.06 0.04 0.46 -0.75 4.63 4.31 2cicA1 ASP 113 HB2 0.00 0.17 0.13 -0.04 2.71 2.98 2cicA1 ASP 113 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 2cicA1 PHE 114 H -0.08 0.38 -0.27 -0.55 8.34 7.82 2cicA1 PHE 114 HA -0.22 0.12 0.52 -0.75 4.62 4.28 2cicA1 PHE 114 HB2 -0.32 -0.01 0.03 -0.04 3.15 2.81 2cicA1 PHE 114 HB3 -0.80 0.18 0.10 -0.04 3.06 2.50 2cicA1 PHE 114 HD2 -0.45 0.08 -0.05 -0.04 7.28 6.82 2cicA1 PHE 114 HE2 -0.14 0.01 -0.29 -0.04 7.38 6.92 2cicA1 PHE 114 HZ -0.12 -0.00 -0.25 -0.04 7.32 6.91 2cicA1 CYS 115 H -0.31 0.41 -0.47 -0.55 8.50 7.58 2cicA1 CYS 115 HA -0.50 -0.09 0.92 -0.75 4.58 4.16 2cicA1 CYS 115 HB2 -0.27 0.14 0.13 -0.04 2.97 2.92 2cicA1 CYS 115 HB3 -0.26 -0.08 0.18 -0.04 2.97 2.76 2cicA1 LYS 116 H -0.21 0.28 -0.27 -0.55 8.42 7.67 2cicA1 LYS 116 HA -0.13 0.03 0.52 -0.75 4.32 3.98 2cicA1 LYS 116 HB2 -0.11 0.21 0.12 -0.04 1.87 2.04 2cicA1 LYS 116 HB3 -0.09 -0.12 0.19 -0.04 1.79 1.73 2cicA1 LYS 116 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.32 2cicA1 LYS 116 HG3 -0.11 0.11 0.12 -0.04 1.46 1.54 2cicA1 LYS 116 HD2 -0.06 0.03 0.12 -0.04 1.69 1.73 2cicA1 LYS 116 HD3 -0.06 -0.02 0.05 -0.04 1.68 1.62 2cicA1 LYS 116 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2cicA1 LYS 116 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.84 2cicA1 GLU 117 H -0.09 0.04 0.14 -0.55 8.60 8.14 2cicA1 GLU 117 HA -0.12 -0.00 0.47 -0.75 4.29 3.89 2cicA1 GLU 117 HB2 -0.05 -0.04 0.14 -0.04 2.09 2.10 2cicA1 GLU 117 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 2cicA1 GLU 117 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 2cicA1 GLU 117 HG3 -0.06 -0.13 0.11 -0.04 2.34 2.22 2cicA1 GLU 118 H -0.17 0.01 0.13 -0.55 8.60 8.02 2cicA1 GLU 118 HA -0.22 0.18 0.32 -0.75 4.29 3.81 2cicA1 GLU 118 HB2 -0.25 0.12 -0.20 -0.04 2.09 1.71 2cicA1 GLU 118 HB3 -0.21 -0.14 -0.08 -0.04 1.99 1.52 2cicA1 GLU 118 HG2 -0.58 0.02 -0.37 -0.04 2.34 1.36 2cicA1 GLU 118 HG3 -0.24 0.16 -0.01 -0.04 2.34 2.21 2cicA1 GLU 119 H -0.30 0.18 0.13 -0.55 8.60 8.07 2cicA1 GLU 119 HA -0.44 0.09 0.65 -0.75 4.29 3.84 2cicA1 GLU 119 HB2 -0.21 0.14 0.03 -0.04 2.09 2.01 2cicA1 GLU 119 HB3 -0.16 -0.06 -0.01 -0.04 1.99 1.72 2cicA1 GLU 119 HG2 -0.12 0.00 -0.08 -0.04 2.34 2.10 2cicA1 GLU 119 HG3 -0.15 0.03 0.01 -0.04 2.34 2.19 2cicA1 TYR 120 H -0.09 0.16 0.07 -0.55 8.29 7.87 2cicA1 TYR 120 HA -0.24 0.20 0.79 -0.75 4.56 4.56 2cicA1 TYR 120 HB2 -0.12 -0.06 0.18 -0.04 3.06 3.03 2cicA1 TYR 120 HB3 -0.14 0.02 0.07 -0.04 2.98 2.90 2cicA1 TYR 120 HD2 -0.09 -0.02 0.01 -0.04 7.15 7.02 2cicA1 TYR 120 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 2cicA1 PRO 121 HA -0.24 0.04 0.58 -0.51 4.44 4.31 2cicA1 PRO 121 HB2 -0.94 -0.06 0.06 -0.04 2.28 1.30 2cicA1 PRO 121 HB3 -0.43 0.33 0.15 -0.04 2.02 2.03 2cicA1 PRO 121 HG2 -2.56 -0.09 -0.01 -0.04 2.03 -0.67 2cicA1 PRO 121 HG3 -0.86 0.09 -0.16 -0.04 2.03 1.07 2cicA1 PRO 121 HD2 -0.62 0.03 0.19 -0.04 3.68 3.24 2cicA1 PRO 121 HD3 -0.43 0.29 -0.10 -0.04 3.65 3.38 2cicA1 ASN 122 H -0.07 0.11 0.22 -0.55 8.53 8.25 2cicA1 ASN 122 HA 0.17 0.23 0.55 -0.75 4.76 4.96 2cicA1 ASN 122 HB2 0.09 -0.10 0.23 -0.04 2.88 3.06 2cicA1 ASN 122 HB3 0.02 0.20 0.00 -0.04 2.79 2.97 2cicA1 ASN 122 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2cicA1 ASN 122 HD22 0.00 0.12 -0.02 -0.04 7.74 7.81 2cicA1 GLU 123 H 0.18 0.23 0.20 -0.55 8.60 8.66 2cicA1 GLU 123 HA 0.27 0.10 0.29 -0.75 4.29 4.20 2cicA1 GLU 123 HB2 0.11 0.02 0.11 -0.04 2.09 2.30 2cicA1 GLU 123 HB3 0.10 0.07 0.13 -0.04 1.99 2.25 2cicA1 GLU 123 HG2 0.18 -0.02 0.15 -0.04 2.34 2.61 2cicA1 GLU 123 HG3 0.09 0.07 0.10 -0.04 2.34 2.56 2cicA1 GLY 124 H 0.10 0.07 -0.26 -0.55 8.43 7.80 2cicA1 GLY 124 HA2 0.08 0.10 0.50 -0.51 4.01 4.19 2cicA1 GLY 124 HA3 0.06 0.06 0.25 -0.51 4.01 3.88 2cicA1 ASP 125 H 0.12 0.48 -0.34 -0.55 8.40 8.11 2cicA1 ASP 125 HA 0.04 0.12 0.56 -0.75 4.63 4.60 2cicA1 ASP 125 HB2 0.10 0.18 0.13 -0.04 2.71 3.08 2cicA1 ASP 125 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 2cicA1 ILE 126 H 0.04 0.35 -0.19 -0.55 8.25 7.90 2cicA1 ILE 126 HA -0.28 0.06 0.26 -0.75 4.18 3.47 2cicA1 ILE 126 HB -0.26 0.09 0.12 -0.04 1.89 1.81 2cicA1 ILE 126 HG12 0.08 -0.00 0.01 -0.04 1.49 1.54 2cicA1 ILE 126 HG13 0.14 -0.02 0.12 -0.04 1.21 1.41 2cicA1 ILE 126 HG23 -0.55 0.00 -0.15 -0.04 0.93 0.18 2cicA1 ILE 126 HD13 0.06 -0.01 0.10 -0.04 0.88 0.99 2cicA1 TYR 127 H 0.00 0.21 -0.10 -0.55 8.29 7.85 2cicA1 TYR 127 HA -0.04 0.09 0.37 -0.75 4.56 4.23 2cicA1 TYR 127 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 2cicA1 TYR 127 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 2cicA1 TYR 127 HD2 0.04 -0.01 0.02 -0.04 7.15 7.15 2cicA1 TYR 127 HE2 0.10 0.04 0.00 -0.04 6.85 6.95 2cicA1 GLY 128 H 0.04 0.14 -0.30 -0.55 8.43 7.76 2cicA1 GLY 128 HA2 0.02 0.04 0.41 -0.51 4.01 3.98 2cicA1 GLY 128 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 2cicA1 ILE 129 H -0.08 0.53 -0.08 -0.55 8.25 8.08 2cicA1 ILE 129 HA -0.05 0.01 0.49 -0.75 4.18 3.88 2cicA1 ILE 129 HB -0.31 0.06 0.13 -0.04 1.89 1.74 2cicA1 ILE 129 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 2cicA1 ILE 129 HG13 -0.00 0.04 -0.00 -0.04 1.21 1.20 2cicA1 ILE 129 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.53 2cicA1 ILE 129 HD13 0.27 0.01 -0.19 -0.04 0.88 0.94 2cicA1 LEU 130 H -0.22 0.67 -0.06 -0.55 8.37 8.21 2cicA1 LEU 130 HA -0.12 -0.00 0.44 -0.75 4.35 3.91 2cicA1 LEU 130 HB2 -0.03 0.11 0.16 -0.04 1.64 1.83 2cicA1 LEU 130 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 2cicA1 LEU 130 HG -0.45 0.11 0.04 -0.04 1.64 1.31 2cicA1 LEU 130 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.59 2cicA1 LEU 130 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 2cicA1 ASN 131 H -0.01 0.53 -0.24 -0.55 8.53 8.27 2cicA1 ASN 131 HA -0.00 0.01 0.46 -0.75 4.76 4.48 2cicA1 ASN 131 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 2cicA1 ASN 131 HB3 0.01 0.14 0.17 -0.04 2.79 3.07 2cicA1 ASN 131 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 2cicA1 ASN 131 HD22 -0.00 0.00 0.05 -0.04 7.74 7.76 2cicA1 ASP 132 H -0.02 0.51 -0.13 -0.55 8.40 8.21 2cicA1 ASP 132 HA -0.00 -0.00 0.45 -0.75 4.63 4.32 2cicA1 ASP 132 HB2 -0.02 0.17 0.22 -0.04 2.71 3.04 2cicA1 ASP 132 HB3 -0.01 -0.05 -0.00 -0.04 2.70 2.59 2cicA1 ILE 133 H -0.02 0.60 -0.13 -0.55 8.25 8.15 2cicA1 ILE 133 HA 0.02 -0.01 0.37 -0.75 4.18 3.81 2cicA1 ILE 133 HB -0.02 0.12 0.11 -0.04 1.89 2.05 2cicA1 ILE 133 HG12 0.06 -0.06 -0.02 -0.04 1.49 1.42 2cicA1 ILE 133 HG13 0.00 0.20 0.02 -0.04 1.21 1.40 2cicA1 ILE 133 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 2cicA1 ILE 133 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.76 2cicA1 GLU 134 H -0.02 0.51 -0.29 -0.55 8.60 8.25 2cicA1 GLU 134 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 2cicA1 GLU 134 HB2 -0.04 0.07 0.12 -0.04 2.09 2.20 2cicA1 GLU 134 HB3 -0.02 0.16 0.20 -0.04 1.99 2.28 2cicA1 GLU 134 HG2 -0.04 -0.03 -0.15 -0.04 2.34 2.08 2cicA1 GLU 134 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.23 2cicA1 LEU 135 H -0.01 0.58 -0.12 -0.55 8.37 8.28 2cicA1 LEU 135 HA 0.03 -0.00 0.51 -0.75 4.35 4.13 2cicA1 LEU 135 HB2 0.00 0.24 0.20 -0.04 1.64 2.04 2cicA1 LEU 135 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 2cicA1 LEU 135 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 2cicA1 LEU 135 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2cicA1 LEU 135 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2cicA1 ILE 136 H 0.01 0.48 -0.26 -0.55 8.25 7.92 2cicA1 ILE 136 HA -0.04 -0.02 0.49 -0.75 4.18 3.85 2cicA1 ILE 136 HB 0.03 0.15 0.14 -0.04 1.89 2.18 2cicA1 ILE 136 HG12 0.02 -0.07 -0.04 -0.04 1.49 1.36 2cicA1 ILE 136 HG13 0.02 0.19 0.01 -0.04 1.21 1.38 2cicA1 ILE 136 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 2cicA1 ILE 136 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 2cicA1 ILE 137 H 0.00 0.65 -0.03 -0.55 8.25 8.31 2cicA1 ILE 137 HA 0.02 -0.04 0.32 -0.75 4.18 3.73 2cicA1 ILE 137 HB -0.02 0.11 0.17 -0.04 1.89 2.11 2cicA1 ILE 137 HG12 0.05 0.01 0.06 -0.04 1.49 1.56 2cicA1 ILE 137 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 2cicA1 ILE 137 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.64 2cicA1 ILE 137 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 2cicA1 HIS 138 H 0.06 0.62 -0.18 -0.55 8.41 8.36 2cicA1 HIS 138 HA -0.10 0.02 0.40 -0.75 4.63 4.19 2cicA1 HIS 138 HB2 -0.06 0.02 0.08 -0.04 3.26 3.27 2cicA1 HIS 138 HB3 -0.05 0.07 0.13 -0.04 3.20 3.30 2cicA1 HIS 138 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.81 2cicA1 HIS 138 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2cicA1 LYS 139 H -0.07 0.53 -0.17 -0.55 8.42 8.16 2cicA1 LYS 139 HA -0.23 -0.01 0.32 -0.75 4.32 3.65 2cicA1 LYS 139 HB2 -0.11 0.08 0.12 -0.04 1.87 1.92 2cicA1 LYS 139 HB3 -0.28 0.06 0.13 -0.04 1.79 1.65 2cicA1 LYS 139 HG2 -0.78 -0.02 -0.22 -0.04 1.46 0.40 2cicA1 LYS 139 HG3 -0.10 -0.05 -0.01 -0.04 1.46 1.26 2cicA1 LYS 139 HD2 -0.19 0.02 -0.06 -0.04 1.69 1.42 2cicA1 LYS 139 HD3 -0.03 -0.08 -0.09 -0.04 1.68 1.45 2cicA1 LYS 139 HE2 -0.03 0.12 -0.10 -0.04 2.99 2.94 2cicA1 LYS 139 HE3 0.00 -0.03 -0.42 -0.04 2.99 2.50 2cicA1 CYS 140 H -0.25 0.68 -0.09 -0.55 8.50 8.29 2cicA1 CYS 140 HA -0.74 0.01 0.37 -0.75 4.58 3.46 2cicA1 CYS 140 HB2 -0.02 0.07 0.06 -0.04 2.97 3.04 2cicA1 CYS 140 HB3 -0.02 -0.06 0.13 -0.04 2.97 2.97 2cicA1 SER 141 H -0.19 0.46 -0.30 -0.55 8.46 7.88 2cicA1 SER 141 HA -0.10 0.02 0.71 -0.75 4.49 4.36 2cicA1 SER 141 HB2 -0.42 -0.09 0.12 -0.04 3.95 3.51 2cicA1 SER 141 HB3 -0.68 -0.07 0.08 -0.04 3.93 3.21 2cicA1 GLY 142 H -0.22 0.30 -0.37 -0.55 8.43 7.59 2cicA1 GLY 142 HA2 -0.19 0.13 0.84 -0.51 4.01 4.29 2cicA1 GLY 142 HA3 -0.11 -0.00 0.36 -0.51 4.01 3.74 2cicA1 PHE 143 H 0.19 0.19 0.17 -0.55 8.34 8.34 2cicA1 PHE 143 HA 0.10 0.15 0.94 -0.75 4.62 5.06 2cicA1 PHE 143 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 2cicA1 PHE 143 HB3 0.01 -0.00 0.02 -0.04 3.06 3.04 2cicA1 PHE 143 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.22 2cicA1 PHE 143 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 2cicA1 PHE 143 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 2cicA1 GLY 144 H -0.06 0.16 0.17 -0.55 8.43 8.16 2cicA1 GLY 144 HA2 -0.07 0.03 0.34 -0.51 4.01 3.80 2cicA1 GLY 144 HA3 0.04 0.09 0.38 -0.51 4.01 4.01 2cicA1 PHE 145 H -0.22 0.04 -0.22 -0.55 8.34 7.39 2cicA1 PHE 145 HA 0.02 0.11 0.47 -0.75 4.62 4.46 2cicA1 PHE 145 HB2 0.00 -0.09 0.01 -0.04 3.15 3.03 2cicA1 PHE 145 HB3 -0.02 0.13 -0.06 -0.04 3.06 3.07 2cicA1 PHE 145 HD2 -0.03 0.02 -0.42 -0.04 7.28 6.81 2cicA1 PHE 145 HE2 -0.04 0.09 -0.05 -0.04 7.38 7.33 2cicA1 PHE 145 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 2cicA1 ASN 146 H 0.22 0.13 0.13 -0.55 8.53 8.47 2cicA1 ASN 146 HA 0.05 0.21 0.76 -0.75 4.76 5.03 2cicA1 ASN 146 HB2 0.07 0.17 0.09 -0.04 2.88 3.17 2cicA1 ASN 146 HB3 0.10 -0.06 0.19 -0.04 2.79 2.98 2cicA1 ASN 146 HD21 0.04 0.04 0.03 -0.04 7.03 7.10 2cicA1 ASN 146 HD22 0.04 0.13 0.04 -0.04 7.74 7.91 2cicA1 LEU 147 H 0.06 0.28 0.16 -0.55 8.37 8.32 2cicA1 LEU 147 HA 0.18 0.10 0.26 -0.75 4.35 4.14 2cicA1 LEU 147 HB2 0.03 0.02 0.15 -0.04 1.64 1.80 2cicA1 LEU 147 HB3 0.04 0.03 -0.04 -0.04 1.64 1.63 2cicA1 LEU 147 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 2cicA1 LEU 147 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 2cicA1 LEU 147 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 2cicA1 GLY 148 H 0.06 0.10 -0.16 -0.55 8.43 7.89 2cicA1 GLY 148 HA2 0.07 0.12 0.33 -0.51 4.01 4.02 2cicA1 GLY 148 HA3 0.06 0.10 0.26 -0.51 4.01 3.92 2cicA1 GLU 149 H 0.08 0.10 -0.23 -0.55 8.60 8.00 2cicA1 GLU 149 HA 0.06 0.05 0.51 -0.75 4.29 4.15 2cicA1 GLU 149 HB2 0.09 0.10 0.12 -0.04 2.09 2.35 2cicA1 GLU 149 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2cicA1 GLU 149 HG2 0.06 0.02 0.04 -0.04 2.34 2.41 2cicA1 GLU 149 HG3 0.06 -0.08 0.04 -0.04 2.34 2.32 2cicA1 LEU 150 H 0.10 0.51 -0.13 -0.55 8.37 8.29 2cicA1 LEU 150 HA -0.01 0.04 0.47 -0.75 4.35 4.09 2cicA1 LEU 150 HB2 0.04 0.02 0.02 -0.04 1.64 1.68 2cicA1 LEU 150 HB3 0.08 0.15 0.14 -0.04 1.64 1.96 2cicA1 LEU 150 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 2cicA1 LEU 150 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.79 2cicA1 LEU 150 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2cicA1 LEU 151 H 0.04 0.56 -0.17 -0.55 8.37 8.24 2cicA1 LEU 151 HA -0.15 0.01 0.32 -0.75 4.35 3.77 2cicA1 LEU 151 HB2 0.08 0.10 0.19 -0.04 1.64 1.97 2cicA1 LEU 151 HB3 0.09 -0.03 0.00 -0.04 1.64 1.65 2cicA1 LEU 151 HG 0.01 0.09 0.04 -0.04 1.64 1.74 2cicA1 LEU 151 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.86 2cicA1 LEU 151 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2cicA1 SER 152 H 0.08 0.65 -0.05 -0.55 8.46 8.59 2cicA1 SER 152 HA 0.20 -0.08 0.44 -0.75 4.49 4.30 2cicA1 SER 152 HB2 0.09 0.11 0.20 -0.04 3.95 4.31 2cicA1 SER 152 HB3 0.06 0.11 0.14 -0.04 3.93 4.21 2cicA1 THR 153 H 0.03 0.58 -0.18 -0.55 8.28 8.17 2cicA1 THR 153 HA 0.02 -0.01 0.40 -0.75 4.39 4.04 2cicA1 THR 153 HB 0.02 0.11 0.11 -0.04 4.32 4.52 2cicA1 THR 153 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2cicA1 TYR 154 H 0.04 0.64 -0.14 -0.55 8.29 8.28 2cicA1 TYR 154 HA -0.08 0.00 0.41 -0.75 4.56 4.14 2cicA1 TYR 154 HB2 -0.10 0.00 0.05 -0.04 3.06 2.97 2cicA1 TYR 154 HB3 -0.37 0.08 0.13 -0.04 2.98 2.78 2cicA1 TYR 154 HD2 -0.54 0.02 -0.11 -0.04 7.15 6.48 2cicA1 TYR 154 HE2 -0.28 0.01 -0.07 -0.04 6.85 6.47 2cicA1 PHE 155 H -0.21 0.67 -0.08 -0.55 8.34 8.17 2cicA1 PHE 155 HA -0.71 0.01 0.41 -0.75 4.62 3.57 2cicA1 PHE 155 HB2 -0.09 0.03 -0.01 -0.04 3.15 3.04 2cicA1 PHE 155 HB3 -0.35 -0.01 -0.10 -0.04 3.06 2.56 2cicA1 PHE 155 HD2 -0.71 -0.05 -0.14 -0.04 7.28 6.35 2cicA1 PHE 155 HE2 -0.30 -0.00 -0.08 -0.04 7.38 6.96 2cicA1 PHE 155 HZ 0.12 -0.03 -0.07 -0.04 7.32 7.30 2cicA1 THR 156 H 0.02 0.55 -0.17 -0.55 8.28 8.13 2cicA1 THR 156 HA 0.01 0.01 0.48 -0.75 4.39 4.13 2cicA1 THR 156 HB 0.00 0.12 0.16 -0.04 4.32 4.56 2cicA1 THR 156 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2cicA1 LEU 157 H -0.09 0.64 -0.09 -0.55 8.37 8.28 2cicA1 LEU 157 HA -0.04 -0.01 0.48 -0.75 4.35 4.02 2cicA1 LEU 157 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.59 2cicA1 LEU 157 HB3 -0.18 0.16 0.17 -0.04 1.64 1.75 2cicA1 LEU 157 HG -0.06 0.00 -0.36 -0.04 1.64 1.19 2cicA1 LEU 157 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 2cicA1 LEU 157 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 2cicA1 ALA 158 H -0.36 0.66 -0.11 -0.55 8.40 8.04 2cicA1 ALA 158 HA -0.10 -0.02 0.33 -0.75 4.34 3.80 2cicA1 ALA 158 HB3 -0.37 0.01 0.03 -0.04 1.41 1.04 2cicA1 ILE 159 H -0.02 0.61 -0.18 -0.55 8.25 8.11 2cicA1 ILE 159 HA 0.05 0.22 0.52 -0.75 4.18 4.21 2cicA1 ILE 159 HB 0.02 0.10 0.19 -0.04 1.89 2.15 2cicA1 ILE 159 HG12 0.15 0.06 0.01 -0.04 1.49 1.68 2cicA1 ILE 159 HG13 0.26 0.08 0.05 -0.04 1.21 1.56 2cicA1 ILE 159 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2cicA1 ILE 159 HD13 0.06 -0.05 -0.17 -0.04 0.88 0.68 2cicA1 LYS 160 H -0.02 0.49 -0.15 -0.55 8.42 8.18 2cicA1 LYS 160 HA -0.05 -0.03 0.28 -0.75 4.32 3.77 2cicA1 LYS 160 HB2 -0.01 0.16 0.16 -0.04 1.87 2.15 2cicA1 LYS 160 HB3 -0.01 -0.10 -0.02 -0.04 1.79 1.63 2cicA1 LYS 160 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2cicA1 LYS 160 HG3 -0.02 0.20 0.02 -0.04 1.46 1.62 2cicA1 LYS 160 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 2cicA1 LYS 160 HD3 -0.01 -0.07 -0.15 -0.04 1.68 1.41 2cicA1 LYS 160 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 2cicA1 LYS 160 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2cicA1 CYS 161 H 0.01 0.46 -0.36 -0.55 8.50 8.06 2cicA1 CYS 161 HA 0.10 0.01 0.56 -0.75 4.58 4.50 2cicA1 CYS 161 HB2 0.09 0.08 0.06 -0.04 2.97 3.16 2cicA1 CYS 161 HB3 0.25 -0.09 0.06 -0.04 2.97 3.15 2cicA1 GLY 162 H -0.08 0.45 -0.41 -0.55 8.43 7.84 2cicA1 GLY 162 HA2 -0.22 0.05 0.35 -0.51 4.01 3.69 2cicA1 GLY 162 HA3 -0.21 0.05 0.51 -0.51 4.01 3.85 2cicA1 LEU 163 H 0.00 0.52 0.06 -0.55 8.37 8.40 2cicA1 LEU 163 HA -0.06 0.09 0.94 -0.75 4.35 4.56 2cicA1 LEU 163 HB2 0.15 0.03 -0.06 -0.04 1.64 1.73 2cicA1 LEU 163 HB3 0.10 -0.04 -0.00 -0.04 1.64 1.66 2cicA1 LEU 163 HG 0.04 0.04 -0.14 -0.04 1.64 1.54 2cicA1 LEU 163 HD13 0.08 -0.01 -0.24 -0.04 0.93 0.72 2cicA1 LEU 163 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 2cicA1 ASN 164 H -0.22 0.04 0.21 -0.55 8.53 8.02 2cicA1 ASN 164 HA -1.05 0.31 0.56 -0.75 4.76 3.84 2cicA1 ASN 164 HB2 -0.49 0.23 0.12 -0.04 2.88 2.70 2cicA1 ASN 164 HB3 -0.32 0.11 -0.12 -0.04 2.79 2.42 2cicA1 ASN 164 HD21 -0.15 -0.09 -0.01 -0.04 7.03 6.75 2cicA1 ASN 164 HD22 -0.20 0.41 0.00 -0.04 7.74 7.91 2cicA1 LEU 165 H -0.97 0.59 0.27 -0.55 8.37 7.72 2cicA1 LEU 165 HA -0.37 0.03 0.36 -0.75 4.35 3.62 2cicA1 LEU 165 HB2 -0.55 0.10 0.05 -0.04 1.64 1.19 2cicA1 LEU 165 HB3 -0.34 0.04 0.15 -0.04 1.64 1.45 2cicA1 LEU 165 HG -0.08 -0.03 -0.13 -0.04 1.64 1.35 2cicA1 LEU 165 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.01 2cicA1 LEU 165 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.82 2cicA1 GLU 166 H -0.22 0.22 -0.08 -0.55 8.60 7.97 2cicA1 GLU 166 HA 0.03 0.07 0.41 -0.75 4.29 4.05 2cicA1 GLU 166 HB2 -0.07 0.06 0.09 -0.04 2.09 2.13 2cicA1 GLU 166 HB3 -0.09 -0.01 0.05 -0.04 1.99 1.90 2cicA1 GLU 166 HG2 -0.01 -0.00 -0.23 -0.04 2.34 2.06 2cicA1 GLU 166 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2cicA1 ILE 167 H -0.12 0.11 -0.20 -0.55 8.25 7.48 2cicA1 ILE 167 HA -0.00 0.08 0.49 -0.75 4.18 4.00 2cicA1 ILE 167 HB -0.08 -0.15 0.21 -0.04 1.89 1.84 2cicA1 ILE 167 HG12 -0.03 0.05 0.05 -0.04 1.49 1.52 2cicA1 ILE 167 HG13 -0.07 -0.09 0.03 -0.04 1.21 1.03 2cicA1 ILE 167 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 2cicA1 ILE 167 HD13 -0.09 0.03 0.08 -0.04 0.88 0.86 2cicA1 LEU 168 H -0.04 0.54 -0.09 -0.55 8.37 8.24 2cicA1 LEU 168 HA 0.12 0.03 0.32 -0.75 4.35 4.06 2cicA1 LEU 168 HB2 0.18 0.04 0.01 -0.04 1.64 1.83 2cicA1 LEU 168 HB3 0.06 0.08 0.11 -0.04 1.64 1.85 2cicA1 LEU 168 HG -0.02 -0.04 -0.22 -0.04 1.64 1.32 2cicA1 LEU 168 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.91 2cicA1 LEU 168 HD23 -0.71 -0.00 -0.10 -0.04 0.89 0.04 2cicA1 TYR 169 H 0.17 0.60 -0.19 -0.55 8.29 8.32 2cicA1 TYR 169 HA 0.14 -0.01 0.35 -0.75 4.56 4.29 2cicA1 TYR 169 HB2 0.04 0.04 0.10 -0.04 3.06 3.20 2cicA1 TYR 169 HB3 0.03 0.10 0.16 -0.04 2.98 3.23 2cicA1 TYR 169 HD2 0.08 0.00 0.01 -0.04 7.15 7.20 2cicA1 TYR 169 HE2 0.07 0.00 -0.05 -0.04 6.85 6.83 2cicA1 LYS 170 H 0.08 0.54 -0.06 -0.55 8.42 8.42 2cicA1 LYS 170 HA -0.15 0.00 0.40 -0.75 4.32 3.82 2cicA1 LYS 170 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 2cicA1 LYS 170 HB3 0.01 0.07 0.14 -0.04 1.79 1.96 2cicA1 LYS 170 HG2 -0.03 -0.03 -0.17 -0.04 1.46 1.19 2cicA1 LYS 170 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 2cicA1 LYS 170 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2cicA1 LYS 170 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2cicA1 LYS 170 HE2 -0.02 -0.11 0.04 -0.04 2.99 2.86 2cicA1 LYS 170 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2cicA1 THR 171 H 0.07 0.55 -0.17 -0.55 8.28 8.18 2cicA1 THR 171 HA 0.02 0.03 0.45 -0.75 4.39 4.13 2cicA1 THR 171 HB 0.11 0.07 0.07 -0.04 4.32 4.54 2cicA1 THR 171 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.11 2cicA1 TYR 172 H 0.24 0.65 -0.13 -0.55 8.29 8.50 2cicA1 TYR 172 HA 0.19 -0.02 0.43 -0.75 4.56 4.40 2cicA1 TYR 172 HB2 0.25 0.04 0.10 -0.04 3.06 3.41 2cicA1 TYR 172 HB3 0.21 0.09 0.17 -0.04 2.98 3.41 2cicA1 TYR 172 HD2 0.12 0.05 -0.14 -0.04 7.15 7.14 2cicA1 TYR 172 HE2 -0.57 -0.02 -0.05 -0.04 6.85 6.17 2cicA1 ILE 173 H 0.11 0.68 -0.08 -0.55 8.25 8.41 2cicA1 ILE 173 HA 0.06 -0.03 0.41 -0.75 4.18 3.87 2cicA1 ILE 173 HB -0.10 0.20 0.17 -0.04 1.89 2.12 2cicA1 ILE 173 HG12 0.06 -0.08 0.05 -0.04 1.49 1.48 2cicA1 ILE 173 HG13 -0.12 0.13 0.10 -0.04 1.21 1.27 2cicA1 ILE 173 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.77 2cicA1 ILE 173 HD13 -0.52 -0.02 -0.02 -0.04 0.88 0.28 2cicA1 GLY 174 H -0.06 0.45 -0.29 -0.55 8.43 7.99 2cicA1 GLY 174 HA2 -0.16 -0.02 0.28 -0.51 4.01 3.60 2cicA1 GLY 174 HA3 -0.09 0.09 0.26 -0.51 4.01 3.76 2cicA1 LYS 175 H -0.08 0.61 -0.04 -0.55 8.42 8.36 2cicA1 LYS 175 HA -0.14 -0.01 0.49 -0.75 4.32 3.90 2cicA1 LYS 175 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 2cicA1 LYS 175 HB3 -0.00 0.08 0.09 -0.04 1.79 1.91 2cicA1 LYS 175 HG2 -0.18 0.02 -0.06 -0.04 1.46 1.20 2cicA1 LYS 175 HG3 -0.39 -0.01 -0.14 -0.04 1.46 0.89 2cicA1 LYS 175 HD2 -0.18 -0.09 0.09 -0.04 1.69 1.47 2cicA1 LYS 175 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.51 2cicA1 LYS 175 HE2 -0.25 0.02 -0.05 -0.04 2.99 2.67 2cicA1 LYS 175 HE3 -0.16 -0.03 -0.06 -0.04 2.99 2.69 2cicA1 ASN 176 H -0.22 0.73 -0.17 -0.55 8.53 8.33 2cicA1 ASN 176 HA 0.02 -0.02 0.44 -0.75 4.76 4.45 2cicA1 ASN 176 HB2 -0.65 0.06 0.09 -0.04 2.88 2.34 2cicA1 ASN 176 HB3 -0.09 0.13 0.17 -0.04 2.79 2.96 2cicA1 ASN 176 HD21 0.06 0.17 -0.22 -0.04 7.03 7.00 2cicA1 ASN 176 HD22 -0.20 -0.01 -0.10 -0.04 7.74 7.40 2cicA1 VAL 177 H -0.29 0.54 -0.13 -0.55 8.24 7.81 2cicA1 VAL 177 HA -0.38 -0.03 0.43 -0.75 4.13 3.40 2cicA1 VAL 177 HB -0.31 0.18 0.09 -0.04 2.12 2.03 2cicA1 VAL 177 HG13 -0.20 -0.04 -0.16 -0.04 0.97 0.53 2cicA1 VAL 177 HG23 -1.23 0.07 0.07 -0.04 0.95 -0.17 2cicA1 LEU 178 H -0.17 0.50 -0.12 -0.55 8.37 8.04 2cicA1 LEU 178 HA -0.09 0.00 0.48 -0.75 4.35 3.99 2cicA1 LEU 178 HB2 -0.16 0.01 0.08 -0.04 1.64 1.53 2cicA1 LEU 178 HB3 -0.16 0.11 0.12 -0.04 1.64 1.67 2cicA1 LEU 178 HG -0.15 0.01 -0.26 -0.04 1.64 1.20 2cicA1 LEU 178 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 2cicA1 LEU 178 HD23 -0.17 -0.02 -0.15 -0.04 0.89 0.51 2cicA1 ASN 179 H -0.14 0.68 -0.16 -0.55 8.53 8.37 2cicA1 ASN 179 HA -0.25 -0.02 0.45 -0.75 4.76 4.19 2cicA1 ASN 179 HB2 -0.10 0.15 0.20 -0.04 2.88 3.09 2cicA1 ASN 179 HB3 -0.13 -0.05 0.00 -0.04 2.79 2.57 2cicA1 ASN 179 HD21 -0.81 -0.06 -0.10 -0.04 7.03 6.02 2cicA1 ASN 179 HD22 -0.38 -0.03 -0.12 -0.04 7.74 7.17 2cicA1 ILE 180 H 0.02 0.55 -0.09 -0.55 8.25 8.17 2cicA1 ILE 180 HA 0.04 0.02 0.40 -0.75 4.18 3.89 2cicA1 ILE 180 HB 0.26 0.14 0.18 -0.04 1.89 2.43 2cicA1 ILE 180 HG12 0.13 0.06 0.08 -0.04 1.49 1.72 2cicA1 ILE 180 HG13 0.43 -0.06 -0.02 -0.04 1.21 1.52 2cicA1 ILE 180 HG23 0.26 -0.02 -0.12 -0.04 0.93 1.01 2cicA1 ILE 180 HD13 0.11 -0.02 -0.02 -0.04 0.88 0.90 2cicA1 PHE 181 H 0.15 0.66 -0.09 -0.55 8.34 8.51 2cicA1 PHE 181 HA 0.01 -0.00 0.39 -0.75 4.62 4.25 2cicA1 PHE 181 HB2 -0.43 0.03 0.11 -0.04 3.15 2.81 2cicA1 PHE 181 HB3 -0.19 0.07 0.17 -0.04 3.06 3.07 2cicA1 PHE 181 HD2 -0.77 -0.01 -0.11 -0.04 7.28 6.35 2cicA1 PHE 181 HE2 -0.39 -0.00 -0.07 -0.04 7.38 6.88 2cicA1 PHE 181 HZ -0.25 0.04 -0.08 -0.04 7.32 6.99 2cicA1 ARG 182 H -0.15 0.65 -0.17 -0.55 8.46 8.23 2cicA1 ARG 182 HA -0.78 0.02 0.33 -0.75 4.34 3.15 2cicA1 ARG 182 HB2 -0.63 0.19 0.14 -0.04 1.90 1.56 2cicA1 ARG 182 HB3 -1.37 -0.10 -0.07 -0.04 1.80 0.22 2cicA1 ARG 182 HG2 -1.07 -0.05 -0.03 -0.04 1.67 0.48 2cicA1 ARG 182 HG3 -0.33 0.12 0.04 -0.04 1.67 1.46 2cicA1 ARG 182 HD2 -0.52 0.03 -0.10 -0.04 3.22 2.58 2cicA1 ARG 182 HD3 -1.53 -0.02 -0.05 -0.04 3.22 1.58 2cicA1 GLN 183 H -0.20 0.51 -0.18 -0.55 8.47 8.06 2cicA1 GLN 183 HA -0.05 -0.14 0.52 -0.75 4.36 3.93 2cicA1 GLN 183 HB2 -0.04 0.13 0.14 -0.04 2.15 2.34 2cicA1 GLN 183 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2cicA1 GLN 183 HG2 -0.11 0.17 0.09 -0.04 2.40 2.50 2cicA1 GLN 183 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.30 2cicA1 GLN 183 HE21 0.16 -0.03 -0.05 -0.04 6.97 7.01 2cicA1 GLN 183 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 2cicA1 ASN 184 H -0.13 0.48 -0.33 -0.55 8.53 8.01 2cicA1 ASN 184 HA -0.03 0.04 0.52 -0.75 4.76 4.54 2cicA1 ASN 184 HB2 -0.07 0.12 0.11 -0.04 2.88 3.00 2cicA1 ASN 184 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.79 2cicA1 ASN 184 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.92 2cicA1 ASN 184 HD22 0.27 -0.03 -0.07 -0.04 7.74 7.87 2cicA1 ASN 185 H -0.16 0.37 -0.50 -0.55 8.53 7.69 2cicA1 ASN 185 HA -0.02 0.16 0.80 -0.75 4.76 4.95 2cicA1 ASN 185 HB2 -0.39 0.10 0.05 -0.04 2.88 2.60 2cicA1 ASN 185 HB3 0.01 -0.06 0.14 -0.04 2.79 2.84 2cicA1 ASN 185 HD21 -0.79 -0.07 -0.10 -0.04 7.03 6.03 2cicA1 ASN 185 HD22 -1.41 0.39 -0.03 -0.04 7.74 6.65 2cicA1 GLY 186 H 0.02 0.22 -0.07 -0.55 8.43 8.06 2cicA1 GLY 186 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 2cicA1 GLY 186 HA3 0.13 0.13 0.34 -0.51 4.01 4.09 2cicA1 TYR 187 H 0.07 0.37 0.06 -0.55 8.29 8.24 2cicA1 TYR 187 HA -0.01 0.09 0.39 -0.75 4.56 4.28 2cicA1 TYR 187 HB2 -0.30 0.21 -0.20 -0.04 3.06 2.73 2cicA1 TYR 187 HB3 -0.12 -0.00 -0.07 -0.04 2.98 2.76 2cicA1 TYR 187 HD2 -0.32 0.02 -0.11 -0.04 7.15 6.69 2cicA1 TYR 187 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2cicA1 LYS 188 H 0.08 0.10 -0.04 -0.55 8.42 8.00 2cicA1 LYS 188 HA -0.00 0.11 0.40 -0.75 4.32 4.08 2cicA1 LYS 188 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 2cicA1 LYS 188 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2cicA1 LYS 188 HG2 0.03 0.00 0.04 -0.04 1.46 1.50 2cicA1 LYS 188 HG3 0.06 -0.04 0.07 -0.04 1.46 1.51 2cicA1 LYS 188 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 2cicA1 LYS 188 HD3 0.03 0.11 0.09 -0.04 1.68 1.87 2cicA1 LYS 188 HE2 0.03 -0.01 0.12 -0.04 2.99 3.10 2cicA1 LYS 188 HE3 0.03 -0.06 0.06 -0.04 2.99 2.98 2cicA1 ASP 189 H 0.04 -0.02 -0.22 -0.55 8.40 7.65 2cicA1 ASP 189 HA 0.01 0.23 0.70 -0.75 4.63 4.81 2cicA1 ASP 189 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 2cicA1 ASP 189 HB3 0.03 -0.01 0.05 -0.04 2.70 2.72 2cicA1 GLY 190 H 0.01 0.24 -0.49 -0.55 8.43 7.64 2cicA1 GLY 190 HA2 -0.01 0.06 0.29 -0.51 4.01 3.83 2cicA1 GLY 190 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 2cicA1 SER 191 H 0.08 0.06 -0.12 -0.55 8.46 7.93 2cicA1 SER 191 HA 0.07 0.13 0.58 -0.75 4.49 4.52 2cicA1 SER 191 HB2 0.07 -0.00 0.03 -0.04 3.95 4.00 2cicA1 SER 191 HB3 0.05 0.00 -0.02 -0.04 3.93 3.93 2cicA1 TYR 192 H 0.26 0.22 -0.07 -0.55 8.29 8.15 2cicA1 TYR 192 HA 0.22 0.10 0.52 -0.75 4.56 4.65 2cicA1 TYR 192 HB2 0.18 -0.05 -0.42 -0.04 3.06 2.73 2cicA1 TYR 192 HB3 0.20 -0.06 -0.18 -0.04 2.98 2.89 2cicA1 TYR 192 HD2 0.18 0.10 -0.17 -0.04 7.15 7.22 2cicA1 TYR 192 HE2 -0.00 -0.06 -0.13 -0.04 6.85 6.62 2cicA1 LYS 193 H -0.12 0.20 0.15 -0.55 8.42 8.11 2cicA1 LYS 193 HA 0.05 0.12 0.91 -0.75 4.32 4.65 2cicA1 LYS 193 HB2 0.05 0.02 0.16 -0.04 1.87 2.06 2cicA1 LYS 193 HB3 0.10 -0.02 0.04 -0.04 1.79 1.87 2cicA1 LYS 193 HG2 0.04 0.20 -0.13 -0.04 1.46 1.53 2cicA1 LYS 193 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2cicA1 LYS 193 HD2 0.04 -0.10 0.05 -0.04 1.69 1.64 2cicA1 LYS 193 HD3 0.05 0.09 0.02 -0.04 1.68 1.80 2cicA1 LYS 193 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 2cicA1 LYS 193 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 2cicA1 LYS 194 H 0.10 0.20 0.11 -0.55 8.42 8.27 2cicA1 LYS 194 HA 0.16 0.11 0.37 -0.75 4.32 4.21 2cicA1 LYS 194 HB2 0.12 0.06 0.09 -0.04 1.87 2.09 2cicA1 LYS 194 HB3 0.07 -0.09 -0.02 -0.04 1.79 1.70 2cicA1 LYS 194 HG2 0.51 -0.03 -0.03 -0.04 1.46 1.88 2cicA1 LYS 194 HG3 0.41 0.11 -0.08 -0.04 1.46 1.85 2cicA1 LYS 194 HD2 0.15 0.08 -0.02 -0.04 1.69 1.85 2cicA1 LYS 194 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 2cicA1 LYS 194 HE2 0.14 -0.12 -0.00 -0.04 2.99 2.96 2cicA1 LYS 194 HE3 0.43 0.04 -0.04 -0.04 2.99 3.38 2cicA1 THR 195 H 0.13 0.15 -0.09 -0.55 8.28 7.91 2cicA1 THR 195 HA -0.09 0.18 0.80 -0.75 4.39 4.53 2cicA1 THR 195 HB 0.06 0.02 0.04 -0.04 4.32 4.40 2cicA1 THR 195 HG23 0.02 -0.03 -0.43 -0.04 1.22 0.74 2cicA1 TRP 196 H 0.06 0.76 0.06 -0.55 7.97 8.31 2cicA1 TRP 196 HA -0.01 0.12 0.76 -0.75 4.62 4.73 2cicA1 TRP 196 HB2 0.01 0.01 0.08 -0.04 3.23 3.29 2cicA1 TRP 196 HB3 0.01 0.11 -0.10 -0.04 3.23 3.21 2cicA1 TRP 196 HD1 0.03 -0.03 -0.98 -0.04 7.22 6.21 2cicA1 TRP 196 HE1 -0.09 0.42 0.07 -0.04 10.20 10.56 2cicA1 TRP 196 HE3 0.00 0.00 -0.14 -0.04 7.59 7.42 2cicA1 TRP 196 HZ2 0.10 0.01 -0.03 -0.04 7.44 7.47 2cicA1 TRP 196 HZ3 -0.15 -0.02 0.03 -0.04 7.13 6.95 2cicA1 TRP 196 HH2 -0.44 -0.05 -0.02 -0.04 7.19 6.64 2cicA1 ASN 197 H 0.12 0.20 0.04 -0.55 8.53 8.34 2cicA1 ASN 197 HA 0.05 0.04 0.33 -0.75 4.76 4.42 2cicA1 ASN 197 HB2 0.08 0.12 -0.03 -0.04 2.88 3.02 2cicA1 ASN 197 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 2cicA1 ASN 197 HD21 -0.01 0.29 -0.19 -0.04 7.03 7.08 2cicA1 ASN 197 HD22 0.06 -0.02 -0.20 -0.04 7.74 7.53 2cicA1 GLY 198 H 0.06 0.06 -0.35 -0.55 8.43 7.65 2cicA1 GLY 198 HA2 0.02 -0.01 0.17 -0.51 4.01 3.68 2cicA1 GLY 198 HA3 0.02 0.12 0.13 -0.51 4.01 3.77 2cicA1 LYS 199 H 0.05 0.52 -0.57 -0.55 8.42 7.86 2cicA1 LYS 199 HA -0.04 0.13 0.89 -0.75 4.32 4.54 2cicA1 LYS 199 HB2 -0.03 -0.00 0.01 -0.04 1.87 1.80 2cicA1 LYS 199 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.62 2cicA1 LYS 199 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.30 2cicA1 LYS 199 HG3 0.03 0.28 -0.03 -0.04 1.46 1.70 2cicA1 LYS 199 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 2cicA1 LYS 199 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2cicA1 LYS 199 HE2 0.08 0.13 0.03 -0.04 2.99 3.19 2cicA1 LYS 199 HE3 0.14 -0.03 -0.01 -0.04 2.99 3.05 2cicA1 GLU 200 H -0.10 0.15 0.13 -0.55 8.60 8.23 2cicA1 GLU 200 HA -0.20 0.22 0.58 -0.75 4.29 4.13 2cicA1 GLU 200 HB2 -0.12 -0.10 0.12 -0.04 2.09 1.95 2cicA1 GLU 200 HB3 -0.13 -0.02 0.09 -0.04 1.99 1.89 2cicA1 GLU 200 HG2 -0.06 0.05 -0.03 -0.04 2.34 2.25 2cicA1 GLU 200 HG3 -0.07 0.03 0.05 -0.04 2.34 2.32 2cicA1 ASP 201 H -0.48 0.69 0.36 -0.55 8.40 8.43 2cicA1 ASP 201 HA -1.24 0.07 0.43 -0.75 4.63 3.13 2cicA1 ASP 201 HB2 -0.72 -0.01 0.08 -0.04 2.71 2.01 2cicA1 ASP 201 HB3 -1.16 0.16 0.15 -0.04 2.70 1.82 2cicA1 ASN 202 H -0.22 0.12 -0.21 -0.55 8.53 7.67 2cicA1 ASN 202 HA -0.17 0.08 0.36 -0.75 4.76 4.27 2cicA1 ASN 202 HB2 -0.11 -0.02 0.03 -0.04 2.88 2.74 2cicA1 ASN 202 HB3 -0.10 0.02 -0.07 -0.04 2.79 2.61 2cicA1 ASN 202 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 2cicA1 ASN 202 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 2cicA1 GLU 203 H -0.18 0.24 -0.32 -0.55 8.60 7.79 2cicA1 GLU 203 HA -0.09 0.05 0.56 -0.75 4.29 4.06 2cicA1 GLU 203 HB2 -0.11 0.08 0.02 -0.04 2.09 2.04 2cicA1 GLU 203 HB3 -0.07 0.00 0.05 -0.04 1.99 1.92 2cicA1 GLU 203 HG2 -0.12 -0.08 0.06 -0.04 2.34 2.16 2cicA1 GLU 203 HG3 -0.08 0.03 0.05 -0.04 2.34 2.30 2cicA1 VAL 204 H -0.26 0.46 -0.12 -0.55 8.24 7.77 2cicA1 VAL 204 HA -0.07 0.05 0.50 -0.75 4.13 3.86 2cicA1 VAL 204 HB -0.41 0.08 0.12 -0.04 2.12 1.87 2cicA1 VAL 204 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 2cicA1 VAL 204 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.81 2cicA1 LEU 205 H -0.22 0.62 -0.11 -0.55 8.37 8.12 2cicA1 LEU 205 HA -0.11 0.02 0.44 -0.75 4.35 3.94 2cicA1 LEU 205 HB2 -0.17 0.01 0.06 -0.04 1.64 1.50 2cicA1 LEU 205 HB3 -0.14 0.12 0.12 -0.04 1.64 1.70 2cicA1 LEU 205 HG -0.09 -0.02 -0.36 -0.04 1.64 1.13 2cicA1 LEU 205 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2cicA1 LEU 205 HD23 -0.11 -0.03 -0.22 -0.04 0.89 0.49 2cicA1 ALA 206 H -0.09 0.51 -0.13 -0.55 8.40 8.14 2cicA1 ALA 206 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 2cicA1 ALA 206 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2cicA1 GLN 207 H -0.05 0.55 -0.26 -0.55 8.47 8.16 2cicA1 GLN 207 HA -0.02 0.01 0.49 -0.75 4.36 4.08 2cicA1 GLN 207 HB2 -0.03 0.17 0.16 -0.04 2.15 2.41 2cicA1 GLN 207 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.90 2cicA1 GLN 207 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 2cicA1 GLN 207 HG3 -0.04 0.18 0.09 -0.04 2.39 2.58 2cicA1 GLN 207 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.86 2cicA1 GLN 207 HE22 -0.03 -0.02 -0.10 -0.04 7.69 7.50 2cicA1 ILE 208 H -0.04 0.54 -0.10 -0.55 8.25 8.09 2cicA1 ILE 208 HA -0.02 0.02 0.45 -0.75 4.18 3.87 2cicA1 ILE 208 HB -0.06 0.12 0.18 -0.04 1.89 2.09 2cicA1 ILE 208 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.38 2cicA1 ILE 208 HG13 -0.02 0.12 0.03 -0.04 1.21 1.29 2cicA1 ILE 208 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.70 2cicA1 ILE 208 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 2cicA1 LEU 209 H -0.04 0.65 -0.17 -0.55 8.37 8.26 2cicA1 LEU 209 HA -0.03 -0.05 0.41 -0.75 4.35 3.92 2cicA1 LEU 209 HB2 -0.03 0.15 0.07 -0.04 1.64 1.78 2cicA1 LEU 209 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2cicA1 LEU 209 HG -0.06 0.08 -0.05 -0.04 1.64 1.57 2cicA1 LEU 209 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 2cicA1 LEU 209 HD23 -0.05 -0.03 -0.00 -0.04 0.89 0.76 2cicA1 GLU 210 H -0.02 0.43 -0.61 -0.55 8.60 7.85 2cicA1 GLU 210 HA -0.01 0.04 0.74 -0.75 4.29 4.31 2cicA1 GLU 210 HB2 -0.01 0.35 0.14 -0.04 2.09 2.53 2cicA1 GLU 210 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2cicA1 GLU 210 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.30 2cicA1 GLU 210 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 2cicA1 GLN 211 H -0.01 0.47 -0.22 -0.55 8.47 8.16 2cicA1 GLN 211 HA -0.01 0.25 1.04 -0.75 4.36 4.89 2cicA1 GLN 211 HB2 -0.00 -0.04 0.17 -0.04 2.15 2.24 2cicA1 GLN 211 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.93 2cicA1 GLN 211 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.35 2cicA1 GLN 211 HG3 -0.01 0.27 0.12 -0.04 2.39 2.73 2cicA1 GLN 211 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 2cicA1 GLN 211 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 2cicA1 GLU 212 H -0.01 0.20 -0.16 -0.55 8.60 8.08 2cicA1 GLU 212 HA -0.01 0.01 0.30 -0.75 4.29 3.83 2cicA1 GLU 212 HB2 -0.00 -0.01 -0.28 -0.04 2.09 1.76 2cicA1 GLU 212 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 2cicA1 GLU 212 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.27 2cicA1 GLU 212 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 2cicA1 LEU 213 H -0.02 0.09 0.02 -0.55 8.37 7.91 2cicA1 LEU 213 HA 0.00 0.17 0.73 -0.75 4.35 4.51 2cicA1 LEU 213 HB2 -0.02 -0.02 -0.06 -0.04 1.64 1.50 2cicA1 LEU 213 HB3 0.00 -0.12 0.03 -0.04 1.64 1.52 2cicA1 LEU 213 HG -0.01 0.01 -0.37 -0.04 1.64 1.23 2cicA1 LEU 213 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2cicA1 LEU 213 HD23 0.00 0.00 -0.09 -0.04 0.89 0.77 2cicA1 ASP 214 H 0.02 0.11 0.16 -0.55 8.40 8.15 2cicA1 ASP 214 HA 0.04 0.27 0.86 -0.75 4.63 5.04 2cicA1 ASP 214 HB2 0.08 -0.02 0.19 -0.04 2.71 2.91 2cicA1 ASP 214 HB3 0.04 0.13 0.12 -0.04 2.70 2.95 2cicA1 PHE 215 H 0.20 0.21 0.14 -0.55 8.34 8.34 2cicA1 PHE 215 HA 0.02 0.13 0.31 -0.75 4.62 4.33 2cicA1 PHE 215 HB2 0.01 0.04 0.17 -0.04 3.15 3.33 2cicA1 PHE 215 HB3 0.02 -0.04 0.14 -0.04 3.06 3.13 2cicA1 PHE 215 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.12 2cicA1 PHE 215 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 2cicA1 PHE 215 HZ 0.04 0.05 -0.09 -0.04 7.32 7.28 2cicA1 ASP 216 H 0.22 0.09 -0.14 -0.55 8.40 8.01 2cicA1 ASP 216 HA 0.24 0.11 0.22 -0.75 4.63 4.45 2cicA1 ASP 216 HB2 0.09 -0.02 0.05 -0.04 2.71 2.79 2cicA1 ASP 216 HB3 0.09 0.07 0.01 -0.04 2.70 2.82 2cicA1 THR 217 H 0.08 0.06 -0.30 -0.55 8.28 7.57 2cicA1 THR 217 HA 0.06 0.11 0.50 -0.75 4.39 4.30 2cicA1 THR 217 HB 0.03 0.00 0.10 -0.04 4.32 4.41 2cicA1 THR 217 HG23 0.02 0.03 -0.03 -0.04 1.22 1.19 2cicA1 ILE 218 H 0.01 0.61 -0.14 -0.55 8.25 8.18 2cicA1 ILE 218 HA -0.04 0.04 0.38 -0.75 4.18 3.80 2cicA1 ILE 218 HB -0.15 0.12 0.07 -0.04 1.89 1.89 2cicA1 ILE 218 HG12 -0.06 -0.01 -0.11 -0.04 1.49 1.27 2cicA1 ILE 218 HG13 -0.04 0.02 -0.16 -0.04 1.21 0.99 2cicA1 ILE 218 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.61 2cicA1 ILE 218 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.51 2cicA1 TYR 219 H 0.08 0.50 -0.16 -0.55 8.29 8.17 2cicA1 TYR 219 HA -0.09 0.02 0.33 -0.75 4.56 4.06 2cicA1 TYR 219 HB2 -0.01 0.03 0.08 -0.04 3.06 3.12 2cicA1 TYR 219 HB3 0.08 0.10 0.09 -0.04 2.98 3.21 2cicA1 TYR 219 HD2 0.12 0.01 -0.17 -0.04 7.15 7.06 2cicA1 TYR 219 HE2 0.19 0.01 -0.13 -0.04 6.85 6.88 2cicA1 LYS 220 H 0.16 0.43 -0.20 -0.55 8.42 8.26 2cicA1 LYS 220 HA 0.16 0.01 0.42 -0.75 4.32 4.15 2cicA1 LYS 220 HB2 0.07 0.11 0.20 -0.04 1.87 2.21 2cicA1 LYS 220 HB3 0.06 -0.03 0.03 -0.04 1.79 1.81 2cicA1 LYS 220 HG2 0.13 -0.03 0.04 -0.04 1.46 1.56 2cicA1 LYS 220 HG3 0.15 0.12 0.09 -0.04 1.46 1.78 2cicA1 LYS 220 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.65 2cicA1 LYS 220 HD3 0.06 -0.00 0.00 -0.04 1.68 1.70 2cicA1 LYS 220 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 2cicA1 LYS 220 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2cicA1 LYS 221 H -0.00 0.47 -0.22 -0.55 8.42 8.11 2cicA1 LYS 221 HA -0.01 0.02 0.34 -0.75 4.32 3.92 2cicA1 LYS 221 HB2 -0.04 0.09 0.12 -0.04 1.87 2.01 2cicA1 LYS 221 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2cicA1 LYS 221 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2cicA1 LYS 221 HG3 -0.00 0.24 0.05 -0.04 1.46 1.71 2cicA1 LYS 221 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.52 2cicA1 LYS 221 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2cicA1 LYS 221 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2cicA1 LYS 221 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2cicA1 LEU 222 H -0.16 0.57 -0.11 -0.55 8.37 8.12 2cicA1 LEU 222 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 2cicA1 LEU 222 HB2 -0.68 0.16 0.16 -0.04 1.64 1.23 2cicA1 LEU 222 HB3 -1.06 -0.04 -0.05 -0.04 1.64 0.45 2cicA1 LEU 222 HG -0.21 0.10 -0.03 -0.04 1.64 1.47 2cicA1 LEU 222 HD13 -0.34 -0.02 -0.12 -0.04 0.93 0.40 2cicA1 LEU 222 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2cicA1 GLU 223 H -0.24 0.62 -0.12 -0.55 8.60 8.32 2cicA1 GLU 223 HA 0.13 0.01 0.37 -0.75 4.29 4.05 2cicA1 GLU 223 HB2 0.21 0.03 0.10 -0.04 2.09 2.39 2cicA1 GLU 223 HB3 0.09 0.13 0.16 -0.04 1.99 2.33 2cicA1 GLU 223 HG2 0.15 -0.02 -0.04 -0.04 2.34 2.39 2cicA1 GLU 223 HG3 0.15 -0.02 -0.04 -0.04 2.34 2.38 2cicA1 GLU 224 H -0.03 0.50 -0.22 -0.55 8.60 8.31 2cicA1 GLU 224 HA -0.02 0.01 0.36 -0.75 4.29 3.89 2cicA1 GLU 224 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 2cicA1 GLU 224 HB3 -0.01 0.10 0.15 -0.04 1.99 2.19 2cicA1 GLU 224 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.13 2cicA1 GLU 224 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 2cicA1 CYS 225 H -0.04 0.48 -0.11 -0.55 8.50 8.28 2cicA1 CYS 225 HA 0.00 0.04 0.49 -0.75 4.58 4.36 2cicA1 CYS 225 HB2 0.28 0.05 0.14 -0.04 2.97 3.40 2cicA1 CYS 225 HB3 0.33 -0.05 0.02 -0.04 2.97 3.23 2cicA1 TYR 226 H -0.39 0.69 -0.09 -0.55 8.29 7.94 2cicA1 TYR 226 HA -1.58 -0.05 0.28 -0.75 4.56 2.46 2cicA1 TYR 226 HB2 -1.04 0.02 0.09 -0.04 3.06 2.10 2cicA1 TYR 226 HB3 -0.26 0.11 0.10 -0.04 2.98 2.89 2cicA1 TYR 226 HD2 -1.20 -0.01 -0.02 -0.04 7.15 5.87 2cicA1 TYR 226 HE2 -0.19 0.09 0.06 -0.04 6.85 6.77 2cicA1 LYS 227 H -0.15 0.49 -0.23 -0.55 8.42 7.97 2cicA1 LYS 227 HA -0.25 0.02 0.44 -0.75 4.32 3.78 2cicA1 LYS 227 HB2 -0.07 0.14 0.09 -0.04 1.87 1.98 2cicA1 LYS 227 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.67 2cicA1 LYS 227 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 2cicA1 LYS 227 HG3 -0.00 0.23 0.08 -0.04 1.46 1.73 2cicA1 LYS 227 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 2cicA1 LYS 227 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2cicA1 LYS 227 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2cicA1 LYS 227 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2cicA1 LYS 228 H -0.20 0.39 -0.54 -0.55 8.42 7.51 2cicA1 LYS 228 HA -0.10 0.08 0.59 -0.75 4.32 4.14 2cicA1 LYS 228 HB2 -0.05 0.15 0.08 -0.04 1.87 2.01 2cicA1 LYS 228 HB3 -0.04 -0.11 0.11 -0.04 1.79 1.72 2cicA1 LYS 228 HG2 -0.04 -0.05 0.00 -0.04 1.46 1.33 2cicA1 LYS 228 HG3 -0.06 0.11 -0.00 -0.04 1.46 1.46 2cicA1 LYS 228 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2cicA1 LYS 228 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.58 2cicA1 LYS 228 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2cicA1 LYS 228 HE3 -0.02 0.10 -0.03 -0.04 2.99 3.00 2cicA1 ALA 229 H -0.37 0.51 -0.34 -0.55 8.40 7.66 2cicA1 ALA 229 HA -0.09 -0.02 0.30 -0.75 4.34 3.77 2cicA1 ALA 229 HB3 -0.39 0.03 0.11 -0.04 1.41 1.12