============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TRP 8 1.040 22.856 26.720 16.789 -99.200 -91.000 TRP6 8 1.020 25.163 27.034 17.341 -99.200 -91.000 PHE 21 1.000 20.264 17.695 15.533 -99.200 -91.000 HIS 33 0.900 24.047 27.793 10.713 -99.200 -91.000 PHE 35 1.000 24.379 30.909 14.065 -99.200 -91.000 TRP 38 1.040 33.161 39.303 10.187 -99.200 -91.000 TRP6 38 1.020 33.965 40.532 8.317 -99.200 -91.000 PHE 42 1.000 39.805 27.464 9.009 -99.200 -91.000 TRP 44 1.040 37.511 29.475 18.932 -99.200 -91.000 TRP6 44 1.020 35.325 29.022 18.162 -99.200 -91.000 TYR 48 0.840 34.421 24.089 17.695 -99.200 -91.000 TYR 53 0.840 34.533 20.130 5.911 -99.200 -91.000 TRP 63 1.040 33.457 35.645 9.351 -99.200 -91.000 TRP6 63 1.020 34.589 36.243 7.365 -99.200 -91.000 TRP 66 1.040 27.985 39.815 16.666 -99.200 -91.000 TRP6 66 1.020 25.806 40.614 17.181 -99.200 -91.000 TYR 68 0.840 36.453 44.629 11.732 -99.200 -91.000 TYR 81 0.840 38.542 38.564 11.033 -99.200 -91.000 TYR 92 0.840 39.963 22.655 7.075 -99.200 -91.000 TRP 97 1.040 28.108 24.963 1.119 -99.200 -91.000 TRP6 97 1.020 25.928 24.012 1.182 -99.200 -91.000 HIS 102 0.900 23.040 35.900 10.324 -99.200 -91.000 TRP 108 1.040 17.911 40.297 13.888 -99.200 -91.000 TRP6 108 1.020 15.779 40.437 12.863 -99.200 -91.000 TYR 109 0.840 22.147 39.457 13.417 -99.200 -91.000 TRP 111 1.040 25.157 42.057 9.729 -99.200 -91.000 TRP6 111 1.020 25.815 41.068 11.787 -99.200 -91.000 TYR 115 0.840 22.480 48.755 14.686 -99.200 -91.000 TYR 125 0.840 24.484 43.159 2.925 -99.200 -91.000 PHE 129 1.000 27.656 38.665 0.122 -99.200 -91.000 HIS 131 0.900 37.299 45.271 -0.153 -99.200 -91.000 PHE 136 1.000 37.158 34.606 2.361 -99.200 -91.000 TRP 146 1.040 31.907 33.733 -1.561 -99.200 -91.000 TRP6 146 1.020 32.650 34.539 0.534 -99.200 -91.000 PHE 148 1.000 20.938 38.074 -0.592 -99.200 -91.000 TYR 161 0.840 11.323 39.216 1.337 -99.200 -91.000 HIS 164 0.900 19.595 42.483 1.577 -99.200 -91.000 TYR 165 0.840 21.433 38.552 -5.467 -99.200 -91.000 TYR 170 0.840 30.650 40.422 -6.835 -99.200 -91.000 TYR 173 0.840 25.031 26.557 -2.405 -99.200 -91.000 TYR 179 0.840 14.099 31.141 14.289 -99.200 -91.000 TRP 181 1.040 9.282 34.331 15.945 -99.200 -91.000 TRP6 181 1.020 11.111 34.685 17.403 -99.200 -91.000 TRP 188 1.040 0.961 27.338 14.986 -99.200 -91.000 TRP6 188 1.020 2.371 26.322 16.582 -99.200 -91.000 PHE 191 1.000 8.978 25.912 5.460 -99.200 -91.000 PHE 195 1.000 11.072 29.693 6.423 -99.200 -91.000 TYR 199 0.840 10.629 28.938 -3.104 -99.200 -91.000 PHE 214 1.000 13.319 24.316 9.049 -99.200 -91.000 TRP 226 1.040 5.114 25.061 12.040 -99.200 -91.000 TRP6 226 1.020 7.438 25.011 11.488 -99.200 -91.000 TYR 231 0.840 11.999 18.899 7.635 -99.200 -91.000 TYR 238 0.840 8.247 26.876 0.397 -99.200 -91.000 TRP 246 1.040 15.023 22.462 14.347 -99.200 -91.000 TRP6 246 1.020 12.782 22.447 13.579 -99.200 -91.000 PHE 247 1.000 18.814 29.180 16.262 -99.200 -91.000 HIS 248 0.900 18.351 20.344 19.053 -99.200 -91.000 TRP 255 1.040 14.140 28.929 18.903 -99.200 -91.000 TRP6 255 1.020 12.079 29.756 18.070 -99.200 -91.000 TYR 267 0.840 14.405 17.110 12.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cipA1 SER 7 HA 0.05 0.00 0.14 -0.75 4.49 3.93 2cipA1 SER 7 HB2 0.04 -0.04 0.05 -0.04 3.95 3.97 2cipA1 SER 7 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.87 2cipA1 GLY 8 H 0.03 0.14 0.07 -0.55 8.43 8.13 2cipA1 GLY 8 HA2 0.03 0.01 0.55 -0.51 4.01 4.09 2cipA1 GLY 8 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 2cipA1 LEU 9 H 0.03 0.02 0.12 -0.55 8.37 8.00 2cipA1 LEU 9 HA 0.06 0.15 0.40 -0.75 4.35 4.20 2cipA1 LEU 9 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 2cipA1 LEU 9 HB3 0.06 -0.01 0.09 -0.04 1.64 1.73 2cipA1 LEU 9 HG 0.10 0.11 -0.32 -0.04 1.64 1.49 2cipA1 LEU 9 HD13 0.01 -0.00 -0.38 -0.04 0.93 0.52 2cipA1 LEU 9 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.86 2cipA1 LYS 10 H 0.09 0.65 0.36 -0.55 8.42 8.96 2cipA1 LYS 10 HA 0.06 0.11 0.71 -0.75 4.32 4.45 2cipA1 LYS 10 HB2 0.12 -0.10 0.14 -0.04 1.87 1.98 2cipA1 LYS 10 HB3 0.05 -0.08 -0.02 -0.04 1.79 1.70 2cipA1 LYS 10 HG2 0.07 0.02 0.00 -0.04 1.46 1.51 2cipA1 LYS 10 HG3 0.11 0.24 0.12 -0.04 1.46 1.89 2cipA1 LYS 10 HD2 0.25 -0.06 -0.07 -0.04 1.69 1.77 2cipA1 LYS 10 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.57 2cipA1 LYS 10 HE2 0.19 -0.05 -0.04 -0.04 2.99 3.05 2cipA1 LYS 10 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2cipA1 ILE 11 H 0.06 0.18 0.22 -0.55 8.25 8.17 2cipA1 ILE 11 HA 0.20 0.17 0.88 -0.75 4.18 4.68 2cipA1 ILE 11 HB 0.07 0.02 0.25 -0.04 1.89 2.18 2cipA1 ILE 11 HG12 0.05 0.07 -0.03 -0.04 1.49 1.54 2cipA1 ILE 11 HG13 -0.02 0.12 0.02 -0.04 1.21 1.29 2cipA1 ILE 11 HG23 0.17 -0.01 -0.03 -0.04 0.93 1.01 2cipA1 ILE 11 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 2cipA1 GLY 12 H 0.26 0.73 0.45 -0.55 8.43 9.33 2cipA1 GLY 12 HA2 0.10 0.27 1.10 -0.51 4.01 4.96 2cipA1 GLY 12 HA3 0.12 -0.06 0.29 -0.51 4.01 3.85 2cipA1 ALA 13 H 0.07 0.48 0.32 -0.55 8.40 8.71 2cipA1 ALA 13 HA 0.25 0.19 0.51 -0.75 4.34 4.54 2cipA1 ALA 13 HB3 -0.39 0.04 -0.08 -0.04 1.41 0.94 2cipA1 TRP 14 H 0.44 0.55 0.26 -0.55 7.97 8.68 2cipA1 TRP 14 HA 0.01 0.28 0.79 -0.75 4.62 4.94 2cipA1 TRP 14 HB2 0.07 0.05 0.09 -0.04 3.23 3.40 2cipA1 TRP 14 HB3 0.14 0.01 0.26 -0.04 3.23 3.59 2cipA1 TRP 14 HD1 -0.93 -0.09 -0.22 -0.04 7.22 5.94 2cipA1 TRP 14 HE1 -0.41 0.04 -0.18 -0.04 10.20 9.61 2cipA1 TRP 14 HE3 -0.01 0.44 0.09 -0.04 7.59 8.06 2cipA1 TRP 14 HZ2 -0.03 0.11 -0.28 -0.04 7.44 7.20 2cipA1 TRP 14 HZ3 0.08 -0.05 0.00 -0.04 7.13 7.12 2cipA1 TRP 14 HH2 0.08 -0.01 -0.21 -0.04 7.19 7.01 2cipA1 VAL 15 H -0.59 0.27 0.10 -0.55 8.24 7.47 2cipA1 VAL 15 HA -0.45 0.15 0.59 -0.75 4.13 3.67 2cipA1 VAL 15 HB -0.24 0.03 0.15 -0.04 2.12 2.02 2cipA1 VAL 15 HG13 -0.57 0.03 -0.09 -0.04 0.97 0.31 2cipA1 VAL 15 HG23 -0.28 -0.00 -0.13 -0.04 0.95 0.49 2cipA1 GLY 16 H -2.32 -0.02 -0.32 -0.55 8.43 5.23 2cipA1 GLY 16 HA2 -0.51 -0.09 0.24 -0.51 4.01 3.13 2cipA1 GLY 16 HA3 -0.32 0.17 0.61 -0.51 4.01 3.95 2cipA1 THR 17 H -1.01 0.22 -0.25 -0.55 8.28 6.69 2cipA1 THR 17 HA -0.10 0.08 0.53 -0.75 4.39 4.15 2cipA1 THR 17 HB -0.11 0.10 -0.17 -0.04 4.32 4.11 2cipA1 THR 17 HG23 -0.15 0.06 -0.19 -0.04 1.22 0.89 2cipA1 GLN 18 H 0.03 0.12 0.13 -0.55 8.47 8.20 2cipA1 GLN 18 HA -0.01 0.13 0.55 -0.75 4.36 4.29 2cipA1 GLN 18 HB2 -0.10 -0.03 0.13 -0.04 2.15 2.11 2cipA1 GLN 18 HB3 -1.07 0.06 0.05 -0.04 2.02 1.01 2cipA1 GLN 18 HG2 0.29 -0.06 0.08 -0.04 2.40 2.67 2cipA1 GLN 18 HG3 0.37 0.03 0.05 -0.04 2.39 2.80 2cipA1 GLN 18 HE21 0.34 0.39 0.18 -0.04 6.97 7.84 2cipA1 GLN 18 HE22 0.38 -0.05 0.04 -0.04 7.69 8.02 2cipA1 PRO 19 HA -0.05 0.08 0.32 -0.51 4.44 4.28 2cipA1 PRO 19 HB2 0.01 0.05 0.13 -0.04 2.28 2.42 2cipA1 PRO 19 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 2cipA1 PRO 19 HG2 0.05 0.01 0.03 -0.04 2.03 2.07 2cipA1 PRO 19 HG3 0.04 0.09 -0.08 -0.04 2.03 2.04 2cipA1 PRO 19 HD2 -0.35 0.04 0.13 -0.04 3.68 3.46 2cipA1 PRO 19 HD3 0.04 0.15 0.27 -0.04 3.65 4.07 2cipA1 SER 20 H 0.11 0.48 0.16 -0.55 8.46 8.66 2cipA1 SER 20 HA 0.06 0.17 0.64 -0.75 4.49 4.61 2cipA1 SER 20 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 2cipA1 SER 20 HB3 0.09 0.12 0.11 -0.04 3.93 4.21 2cipA1 GLU 21 H -0.03 0.21 0.16 -0.55 8.60 8.39 2cipA1 GLU 21 HA -0.01 0.19 0.40 -0.75 4.29 4.12 2cipA1 GLU 21 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 2cipA1 GLU 21 HB3 -0.03 -0.06 0.15 -0.04 1.99 2.01 2cipA1 GLU 21 HG2 -0.01 -0.06 -0.28 -0.04 2.34 1.94 2cipA1 GLU 21 HG3 -0.01 0.09 0.04 -0.04 2.34 2.41 2cipA1 SER 22 H -0.01 0.07 -0.16 -0.55 8.46 7.81 2cipA1 SER 22 HA -0.01 0.00 0.40 -0.75 4.49 4.13 2cipA1 SER 22 HB2 -0.01 0.00 0.02 -0.04 3.95 3.93 2cipA1 SER 22 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2cipA1 ALA 23 H -0.00 0.07 -0.29 -0.55 8.40 7.63 2cipA1 ALA 23 HA -0.01 0.10 0.49 -0.75 4.34 4.16 2cipA1 ALA 23 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2cipA1 ILE 24 H -0.01 0.56 -0.22 -0.55 8.25 8.04 2cipA1 ILE 24 HA 0.01 0.04 0.50 -0.75 4.18 3.97 2cipA1 ILE 24 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2cipA1 ILE 24 HG12 -0.03 -0.04 -0.02 -0.04 1.49 1.36 2cipA1 ILE 24 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.00 2cipA1 ILE 24 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 2cipA1 ILE 24 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 2cipA1 LYS 25 H 0.00 0.52 -0.05 -0.55 8.42 8.34 2cipA1 LYS 25 HA 0.00 0.08 0.37 -0.75 4.32 4.02 2cipA1 LYS 25 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 2cipA1 LYS 25 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 2cipA1 LYS 25 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2cipA1 LYS 25 HG3 -0.01 0.09 0.07 -0.04 1.46 1.57 2cipA1 LYS 25 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 2cipA1 LYS 25 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2cipA1 LYS 25 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 2cipA1 LYS 25 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2cipA1 SER 26 H 0.01 0.56 -0.19 -0.55 8.46 8.30 2cipA1 SER 26 HA -0.02 0.04 0.49 -0.75 4.49 4.24 2cipA1 SER 26 HB2 0.02 0.06 0.13 -0.04 3.95 4.11 2cipA1 SER 26 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2cipA1 PHE 27 H 0.11 0.45 -0.26 -0.55 8.34 8.08 2cipA1 PHE 27 HA -0.14 -0.00 0.53 -0.75 4.62 4.25 2cipA1 PHE 27 HB2 -0.14 0.05 0.15 -0.04 3.15 3.17 2cipA1 PHE 27 HB3 -0.09 0.11 0.11 -0.04 3.06 3.15 2cipA1 PHE 27 HD2 -0.31 0.06 -0.09 -0.04 7.28 6.90 2cipA1 PHE 27 HE2 -0.65 -0.04 -0.06 -0.04 7.38 6.58 2cipA1 PHE 27 HZ -0.37 -0.04 -0.03 -0.04 7.32 6.83 2cipA1 GLN 28 H 0.06 0.50 -0.15 -0.55 8.47 8.33 2cipA1 GLN 28 HA -0.02 0.18 0.44 -0.75 4.36 4.21 2cipA1 GLN 28 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2cipA1 GLN 28 HB3 -0.01 -0.03 -0.09 -0.04 2.02 1.85 2cipA1 GLN 28 HG2 0.06 0.08 0.10 -0.04 2.40 2.60 2cipA1 GLN 28 HG3 0.08 0.13 0.08 -0.04 2.39 2.64 2cipA1 GLN 28 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 2cipA1 GLN 28 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 2cipA1 GLU 29 H -0.05 0.55 -0.15 -0.55 8.60 8.39 2cipA1 GLU 29 HA -0.06 0.03 0.47 -0.75 4.29 3.97 2cipA1 GLU 29 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 2cipA1 GLU 29 HB3 -0.06 -0.05 -0.04 -0.04 1.99 1.80 2cipA1 GLU 29 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 2cipA1 GLU 29 HG3 -0.03 -0.08 -0.01 -0.04 2.34 2.18 2cipA1 LEU 30 H -0.18 0.49 -0.21 -0.55 8.37 7.92 2cipA1 LEU 30 HA -0.16 -0.00 0.43 -0.75 4.35 3.87 2cipA1 LEU 30 HB2 -0.20 0.03 0.13 -0.04 1.64 1.55 2cipA1 LEU 30 HB3 -0.57 0.08 0.20 -0.04 1.64 1.31 2cipA1 LEU 30 HG -0.36 -0.00 -0.22 -0.04 1.64 1.01 2cipA1 LEU 30 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 2cipA1 LEU 30 HD23 -0.25 -0.05 -0.04 -0.04 0.89 0.51 2cipA1 GLN 31 H -0.45 0.65 -0.04 -0.55 8.47 8.08 2cipA1 GLN 31 HA -0.15 0.03 0.61 -0.75 4.36 4.11 2cipA1 GLN 31 HB2 0.14 -0.04 0.04 -0.04 2.15 2.25 2cipA1 GLN 31 HB3 -0.46 -0.14 0.02 -0.04 2.02 1.40 2cipA1 GLN 31 HG2 -0.25 0.15 0.01 -0.04 2.40 2.27 2cipA1 GLN 31 HG3 -0.07 0.02 -0.22 -0.04 2.39 2.09 2cipA1 GLN 31 HE21 0.17 -0.07 -0.24 -0.04 6.97 6.79 2cipA1 GLN 31 HE22 0.08 0.46 -0.41 -0.04 7.69 7.78 2cipA1 GLY 32 H -0.13 0.31 -0.41 -0.55 8.43 7.65 2cipA1 GLY 32 HA2 -0.07 -0.00 0.28 -0.51 4.01 3.70 2cipA1 GLY 32 HA3 -0.07 -0.01 0.34 -0.51 4.01 3.75 2cipA1 ARG 33 H -0.06 0.36 0.01 -0.55 8.46 8.22 2cipA1 ARG 33 HA -0.03 0.03 0.65 -0.75 4.34 4.23 2cipA1 ARG 33 HB2 -0.07 0.15 -0.42 -0.04 1.90 1.52 2cipA1 ARG 33 HB3 -0.03 -0.09 -0.20 -0.04 1.80 1.44 2cipA1 ARG 33 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 2cipA1 ARG 33 HG3 -0.04 0.06 0.12 -0.04 1.67 1.77 2cipA1 ARG 33 HD2 -0.09 0.10 -0.08 -0.04 3.22 3.11 2cipA1 ARG 33 HD3 -0.03 -0.10 -0.06 -0.04 3.22 2.98 2cipA1 LYS 34 H -0.01 0.14 0.11 -0.55 8.42 8.10 2cipA1 LYS 34 HA 0.01 -0.03 0.52 -0.75 4.32 4.07 2cipA1 LYS 34 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2cipA1 LYS 34 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 2cipA1 LYS 34 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 2cipA1 LYS 34 HG3 -0.00 0.03 -0.57 -0.04 1.46 0.88 2cipA1 LYS 34 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.58 2cipA1 LYS 34 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 2cipA1 LYS 34 HE2 -0.03 0.18 -0.16 -0.04 2.99 2.94 2cipA1 LYS 34 HE3 -0.03 0.39 0.02 -0.04 2.99 3.34 2cipA1 LEU 35 H 0.03 0.10 0.13 -0.55 8.37 8.08 2cipA1 LEU 35 HA 0.08 0.17 0.84 -0.75 4.35 4.68 2cipA1 LEU 35 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 2cipA1 LEU 35 HB3 0.01 0.02 -0.16 -0.04 1.64 1.48 2cipA1 LEU 35 HG 0.23 0.05 -0.08 -0.04 1.64 1.80 2cipA1 LEU 35 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2cipA1 LEU 35 HD23 0.17 0.01 -0.11 -0.04 0.89 0.92 2cipA1 ASP 36 H 0.03 0.46 0.29 -0.55 8.40 8.63 2cipA1 ASP 36 HA -0.05 0.19 0.67 -0.75 4.63 4.69 2cipA1 ASP 36 HB2 0.00 -0.05 0.12 -0.04 2.71 2.75 2cipA1 ASP 36 HB3 -0.03 0.00 0.09 -0.04 2.70 2.72 2cipA1 ILE 37 H -0.02 0.39 0.14 -0.55 8.25 8.21 2cipA1 ILE 37 HA -0.24 0.24 0.95 -0.75 4.18 4.37 2cipA1 ILE 37 HB -0.03 -0.10 -0.09 -0.04 1.89 1.63 2cipA1 ILE 37 HG12 -0.65 0.03 -0.17 -0.04 1.49 0.65 2cipA1 ILE 37 HG13 -0.21 -0.00 -0.61 -0.04 1.21 0.34 2cipA1 ILE 37 HG23 -0.15 -0.01 -0.29 -0.04 0.93 0.44 2cipA1 ILE 37 HD13 0.07 -0.00 -0.28 -0.04 0.88 0.63 2cipA1 VAL 38 H -0.16 0.71 0.29 -0.55 8.24 8.54 2cipA1 VAL 38 HA -0.00 0.19 1.02 -0.75 4.13 4.58 2cipA1 VAL 38 HB -0.09 -0.03 0.07 -0.04 2.12 2.03 2cipA1 VAL 38 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.88 2cipA1 VAL 38 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 2cipA1 HIS 39 H 0.19 0.61 0.33 -0.55 8.41 8.99 2cipA1 HIS 39 HA 0.01 0.35 0.96 -0.75 4.63 5.20 2cipA1 HIS 39 HB2 0.10 -0.01 -0.21 -0.04 3.26 3.10 2cipA1 HIS 39 HB3 0.26 -0.10 -0.03 -0.04 3.20 3.29 2cipA1 HIS 39 HD2 -0.18 0.27 0.01 -0.04 6.97 7.03 2cipA1 HIS 39 HE1 -0.05 -0.07 -0.16 -0.04 7.75 7.43 2cipA1 GLN 40 H 0.15 0.71 0.45 -0.55 8.47 9.23 2cipA1 GLN 40 HA 0.38 0.08 0.66 -0.75 4.36 4.73 2cipA1 GLN 40 HB2 0.22 -0.03 0.13 -0.04 2.15 2.43 2cipA1 GLN 40 HB3 0.14 0.06 -0.04 -0.04 2.02 2.14 2cipA1 GLN 40 HG2 0.09 0.08 -0.04 -0.04 2.40 2.49 2cipA1 GLN 40 HG3 0.11 -0.05 -0.24 -0.04 2.39 2.16 2cipA1 GLN 40 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2cipA1 GLN 40 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2cipA1 PHE 41 H 0.16 0.18 0.15 -0.55 8.34 8.28 2cipA1 PHE 41 HA -0.01 0.27 1.01 -0.75 4.62 5.14 2cipA1 PHE 41 HB2 -0.29 -0.03 0.09 -0.04 3.15 2.87 2cipA1 PHE 41 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.02 2cipA1 PHE 41 HD2 -0.92 -0.01 -0.07 -0.04 7.28 6.24 2cipA1 PHE 41 HE2 -0.70 -0.02 -0.12 -0.04 7.38 6.50 2cipA1 PHE 41 HZ 0.10 0.01 -0.12 -0.04 7.32 7.27 2cipA1 ILE 42 H 0.27 0.73 0.37 -0.55 8.25 9.08 2cipA1 ILE 42 HA 0.15 0.13 0.68 -0.75 4.18 4.38 2cipA1 ILE 42 HB 0.13 -0.07 0.12 -0.04 1.89 2.03 2cipA1 ILE 42 HG12 0.19 0.02 -0.12 -0.04 1.49 1.55 2cipA1 ILE 42 HG13 0.54 0.01 -0.26 -0.04 1.21 1.46 2cipA1 ILE 42 HG23 0.26 0.00 -0.24 -0.04 0.93 0.91 2cipA1 ILE 42 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.64 2cipA1 ASN 43 H 0.17 0.11 0.13 -0.55 8.53 8.40 2cipA1 ASN 43 HA 0.47 0.33 1.00 -0.75 4.76 5.81 2cipA1 ASN 43 HB2 0.42 -0.11 0.26 -0.04 2.88 3.41 2cipA1 ASN 43 HB3 0.38 0.07 0.07 -0.04 2.79 3.27 2cipA1 ASN 43 HD21 -0.04 0.09 -0.05 -0.04 7.03 6.99 2cipA1 ASN 43 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 2cipA1 TRP 44 H 0.42 0.13 0.19 -0.55 7.97 8.16 2cipA1 TRP 44 HA 0.29 0.27 0.73 -0.75 4.62 5.16 2cipA1 TRP 44 HB2 -0.02 -0.19 0.10 -0.04 3.23 3.08 2cipA1 TRP 44 HB3 -0.07 0.07 0.14 -0.04 3.23 3.34 2cipA1 TRP 44 HD1 -0.40 -0.06 -0.88 -0.04 7.22 5.84 2cipA1 TRP 44 HE1 -1.41 0.17 -0.34 -0.04 10.20 8.57 2cipA1 TRP 44 HE3 -0.33 -0.02 -0.04 -0.04 7.59 7.16 2cipA1 TRP 44 HZ2 -0.98 0.04 -0.06 -0.04 7.44 6.40 2cipA1 TRP 44 HZ3 -0.36 -0.03 -0.06 -0.04 7.13 6.64 2cipA1 TRP 44 HH2 -0.42 0.06 -0.06 -0.04 7.19 6.74 2cipA1 SER 45 H 0.15 0.02 -0.39 -0.55 8.46 7.69 2cipA1 SER 45 HA -0.12 0.23 0.57 -0.75 4.49 4.42 2cipA1 SER 45 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 2cipA1 SER 45 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.92 2cipA1 THR 46 H 0.26 0.27 -0.21 -0.55 8.28 8.05 2cipA1 THR 46 HA 0.02 0.16 0.84 -0.75 4.39 4.66 2cipA1 THR 46 HB 0.18 0.15 0.11 -0.04 4.32 4.71 2cipA1 THR 46 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.03 2cipA1 ASP 47 H 0.18 0.15 0.09 -0.55 8.40 8.27 2cipA1 ASP 47 HA 0.21 0.27 0.78 -0.75 4.63 5.14 2cipA1 ASP 47 HB2 0.16 0.00 0.09 -0.04 2.71 2.92 2cipA1 ASP 47 HB3 0.14 0.00 0.10 -0.04 2.70 2.90 2cipA1 PHE 48 H 0.17 0.29 0.10 -0.55 8.34 8.35 2cipA1 PHE 48 HA 0.00 0.10 0.33 -0.75 4.62 4.30 2cipA1 PHE 48 HB2 -0.12 0.09 0.10 -0.04 3.15 3.18 2cipA1 PHE 48 HB3 -0.06 0.05 0.02 -0.04 3.06 3.03 2cipA1 PHE 48 HD2 -0.13 0.02 -0.12 -0.04 7.28 7.01 2cipA1 PHE 48 HE2 -0.32 0.05 -0.08 -0.04 7.38 6.99 2cipA1 PHE 48 HZ -1.12 0.06 -0.08 -0.04 7.32 6.14 2cipA1 SER 49 H 0.13 0.07 -0.32 -0.55 8.46 7.79 2cipA1 SER 49 HA -0.04 0.11 0.33 -0.75 4.49 4.13 2cipA1 SER 49 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 2cipA1 SER 49 HB3 0.08 0.05 0.05 -0.04 3.93 4.07 2cipA1 TRP 50 H 0.24 0.29 -0.36 -0.55 7.97 7.60 2cipA1 TRP 50 HA -0.01 0.13 0.55 -0.75 4.62 4.53 2cipA1 TRP 50 HB2 0.05 -0.06 0.09 -0.04 3.23 3.27 2cipA1 TRP 50 HB3 0.05 0.08 0.07 -0.04 3.23 3.38 2cipA1 TRP 50 HD1 0.07 0.02 0.03 -0.04 7.22 7.30 2cipA1 TRP 50 HE1 0.11 0.02 0.01 -0.04 10.20 10.31 2cipA1 TRP 50 HE3 0.08 0.03 -0.39 -0.04 7.59 7.26 2cipA1 TRP 50 HZ2 0.13 0.01 0.01 -0.04 7.44 7.55 2cipA1 TRP 50 HZ3 -0.01 0.02 -0.08 -0.04 7.13 7.02 2cipA1 TRP 50 HH2 -0.05 -0.00 0.01 -0.04 7.19 7.10 2cipA1 VAL 51 H 0.05 0.20 -0.20 -0.55 8.24 7.74 2cipA1 VAL 51 HA 0.13 0.05 0.45 -0.75 4.13 4.01 2cipA1 VAL 51 HB -0.73 0.13 0.09 -0.04 2.12 1.57 2cipA1 VAL 51 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 2cipA1 VAL 51 HG23 0.21 0.01 -0.11 -0.04 0.95 1.02 2cipA1 ARG 52 H -0.56 0.43 -0.18 -0.55 8.46 7.61 2cipA1 ARG 52 HA -0.66 -0.03 0.21 -0.75 4.34 3.11 2cipA1 ARG 52 HB2 -0.53 0.03 0.04 -0.04 1.90 1.41 2cipA1 ARG 52 HB3 -0.22 0.00 0.06 -0.04 1.80 1.60 2cipA1 ARG 52 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.46 2cipA1 ARG 52 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.53 2cipA1 ARG 52 HD2 0.05 0.00 -0.04 -0.04 3.22 3.18 2cipA1 ARG 52 HD3 0.24 0.04 -0.03 -0.04 3.22 3.43 2cipA1 PRO 53 HA -0.19 0.08 0.47 -0.51 4.44 4.29 2cipA1 PRO 53 HB2 -0.64 0.00 -0.04 -0.04 2.28 1.56 2cipA1 PRO 53 HB3 -0.30 0.03 0.09 -0.04 2.02 1.81 2cipA1 PRO 53 HG2 -0.61 0.08 0.04 -0.04 2.03 1.49 2cipA1 PRO 53 HG3 -0.30 0.05 0.05 -0.04 2.03 1.79 2cipA1 PRO 53 HD2 -0.41 0.26 -0.51 -0.04 3.68 2.98 2cipA1 PRO 53 HD3 -0.26 0.22 0.02 -0.04 3.65 3.59 2cipA1 TYR 54 H -0.35 0.39 -0.23 -0.55 8.29 7.55 2cipA1 TYR 54 HA -0.12 0.08 0.51 -0.75 4.56 4.28 2cipA1 TYR 54 HB2 -0.16 0.13 0.12 -0.04 3.06 3.11 2cipA1 TYR 54 HB3 -0.07 0.00 -0.04 -0.04 2.98 2.83 2cipA1 TYR 54 HD2 -0.36 0.11 -0.32 -0.04 7.15 6.54 2cipA1 TYR 54 HE2 -1.03 0.00 -0.12 -0.04 6.85 5.67 2cipA1 ALA 55 H -0.07 0.50 -0.04 -0.55 8.40 8.24 2cipA1 ALA 55 HA 0.14 0.03 0.41 -0.75 4.34 4.18 2cipA1 ALA 55 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 2cipA1 ASP 56 H 0.02 0.60 -0.20 -0.55 8.40 8.28 2cipA1 ASP 56 HA 0.26 0.04 0.39 -0.75 4.63 4.56 2cipA1 ASP 56 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 2cipA1 ASP 56 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 2cipA1 ALA 57 H -0.00 0.42 -0.20 -0.55 8.40 8.07 2cipA1 ALA 57 HA -0.00 0.00 0.43 -0.75 4.34 4.02 2cipA1 ALA 57 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2cipA1 VAL 58 H 0.01 0.53 -0.21 -0.55 8.24 8.02 2cipA1 VAL 58 HA -0.11 0.03 0.41 -0.75 4.13 3.71 2cipA1 VAL 58 HB -0.19 0.08 0.13 -0.04 2.12 2.10 2cipA1 VAL 58 HG13 -0.44 0.02 -0.37 -0.04 0.97 0.14 2cipA1 VAL 58 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.88 2cipA1 TYR 59 H 0.10 0.58 -0.04 -0.55 8.29 8.39 2cipA1 TYR 59 HA -0.00 0.00 0.48 -0.75 4.56 4.28 2cipA1 TYR 59 HB2 0.07 0.00 0.12 -0.04 3.06 3.20 2cipA1 TYR 59 HB3 0.00 0.00 0.06 -0.04 2.98 3.01 2cipA1 TYR 59 HD2 0.09 0.18 0.06 -0.04 7.15 7.43 2cipA1 TYR 59 HE2 0.04 -0.04 0.06 -0.04 6.85 6.87 2cipA1 ASN 60 H 0.09 0.70 -0.07 -0.55 8.53 8.71 2cipA1 ASN 60 HA 0.04 0.04 0.50 -0.75 4.76 4.59 2cipA1 ASN 60 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 2cipA1 ASN 60 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 2cipA1 ASN 60 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 2cipA1 ASN 60 HD22 0.01 -0.07 -0.06 -0.04 7.74 7.57 2cipA1 ASN 61 H -0.02 0.35 -0.41 -0.55 8.53 7.90 2cipA1 ASN 61 HA -0.01 0.04 0.56 -0.75 4.76 4.59 2cipA1 ASN 61 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 2cipA1 ASN 61 HB3 -0.06 0.12 0.08 -0.04 2.79 2.89 2cipA1 ASN 61 HD21 -0.02 -0.12 0.00 -0.04 7.03 6.86 2cipA1 ASN 61 HD22 -0.05 0.06 -0.10 -0.04 7.74 7.60 2cipA1 GLY 62 H -0.02 0.34 -0.46 -0.55 8.43 7.75 2cipA1 GLY 62 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2cipA1 GLY 62 HA3 -0.02 0.05 0.54 -0.51 4.01 4.07 2cipA1 SER 63 H -0.15 0.37 0.04 -0.55 8.46 8.18 2cipA1 SER 63 HA -0.14 0.30 0.91 -0.75 4.49 4.81 2cipA1 SER 63 HB2 -0.22 -0.11 -0.14 -0.04 3.95 3.45 2cipA1 SER 63 HB3 -0.17 -0.09 -0.26 -0.04 3.93 3.36 2cipA1 ILE 64 H -0.28 0.69 0.34 -0.55 8.25 8.45 2cipA1 ILE 64 HA -0.33 0.00 0.69 -0.75 4.18 3.78 2cipA1 ILE 64 HB -0.63 -0.02 0.17 -0.04 1.89 1.38 2cipA1 ILE 64 HG12 -0.29 0.00 -0.02 -0.04 1.49 1.14 2cipA1 ILE 64 HG13 -0.24 0.06 0.00 -0.04 1.21 0.99 2cipA1 ILE 64 HG23 -1.58 -0.04 -0.23 -0.04 0.93 -0.96 2cipA1 ILE 64 HD13 -0.37 -0.01 -0.06 -0.04 0.88 0.40 2cipA1 LEU 65 H -0.24 0.31 0.19 -0.55 8.37 8.07 2cipA1 LEU 65 HA -0.16 0.23 0.84 -0.75 4.35 4.50 2cipA1 LEU 65 HB2 -0.11 0.01 0.05 -0.04 1.64 1.55 2cipA1 LEU 65 HB3 0.17 0.01 0.14 -0.04 1.64 1.92 2cipA1 LEU 65 HG 0.05 -0.02 -0.40 -0.04 1.64 1.23 2cipA1 LEU 65 HD13 0.02 0.04 -0.11 -0.04 0.93 0.85 2cipA1 LEU 65 HD23 0.13 -0.03 -0.11 -0.04 0.89 0.84 2cipA1 MET 66 H -0.05 0.72 0.33 -0.55 8.47 8.92 2cipA1 MET 66 HA 0.09 0.34 0.98 -0.75 4.52 5.17 2cipA1 MET 66 HB2 0.01 0.01 -0.09 -0.04 2.15 2.03 2cipA1 MET 66 HB3 -0.06 -0.08 0.02 -0.04 2.03 1.88 2cipA1 MET 66 HG2 -0.07 -0.10 -0.38 -0.04 2.63 2.04 2cipA1 MET 66 HG3 0.15 0.16 -0.13 -0.04 2.56 2.69 2cipA1 MET 66 HE3 -0.57 -0.02 -0.15 -0.04 2.10 1.32 2cipA1 ILE 67 H 0.07 0.72 0.27 -0.55 8.25 8.75 2cipA1 ILE 67 HA 0.07 0.23 0.97 -0.75 4.18 4.69 2cipA1 ILE 67 HB -0.03 -0.00 0.05 -0.04 1.89 1.87 2cipA1 ILE 67 HG12 0.06 -0.01 -0.17 -0.04 1.49 1.32 2cipA1 ILE 67 HG13 0.05 -0.00 -0.33 -0.04 1.21 0.88 2cipA1 ILE 67 HG23 0.01 -0.04 -0.37 -0.04 0.93 0.50 2cipA1 ILE 67 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2cipA1 THR 68 H -0.09 0.67 0.35 -0.55 8.28 8.66 2cipA1 THR 68 HA 0.08 0.24 0.89 -0.75 4.39 4.85 2cipA1 THR 68 HB -0.60 -0.04 0.16 -0.04 4.32 3.80 2cipA1 THR 68 HG23 -0.31 -0.01 -0.13 -0.04 1.22 0.72 2cipA1 TRP 69 H 0.30 0.58 0.07 -0.55 7.97 8.37 2cipA1 TRP 69 HA 0.16 0.17 0.55 -0.75 4.62 4.74 2cipA1 TRP 69 HB2 0.08 0.04 -0.23 -0.04 3.23 3.09 2cipA1 TRP 69 HB3 0.20 -0.06 0.03 -0.04 3.23 3.36 2cipA1 TRP 69 HD1 0.16 0.04 -0.31 -0.04 7.22 7.06 2cipA1 TRP 69 HE1 -0.15 0.06 -0.07 -0.04 10.20 9.99 2cipA1 TRP 69 HE3 0.08 0.00 -0.10 -0.04 7.59 7.53 2cipA1 TRP 69 HZ2 -0.92 0.01 -0.10 -0.04 7.44 6.38 2cipA1 TRP 69 HZ3 -0.04 0.07 -0.08 -0.04 7.13 7.04 2cipA1 TRP 69 HH2 -0.23 0.03 -0.03 -0.04 7.19 6.92 2cipA1 GLU 70 H 0.37 0.83 0.34 -0.55 8.60 9.60 2cipA1 GLU 70 HA -0.84 0.05 0.41 -0.75 4.29 3.16 2cipA1 GLU 70 HB2 0.31 0.02 0.20 -0.04 2.09 2.58 2cipA1 GLU 70 HB3 -0.39 -0.04 -0.02 -0.04 1.99 1.49 2cipA1 GLU 70 HG2 0.22 -0.04 -0.16 -0.04 2.34 2.32 2cipA1 GLU 70 HG3 0.31 0.14 -0.14 -0.04 2.34 2.62 2cipA1 PRO 71 HA -0.69 -0.01 0.56 -0.51 4.44 3.79 2cipA1 PRO 71 HB2 -1.05 0.27 0.26 -0.04 2.28 1.72 2cipA1 PRO 71 HB3 -3.22 0.06 0.07 -0.04 2.02 -1.12 2cipA1 PRO 71 HG2 -1.11 0.01 0.10 -0.04 2.03 0.99 2cipA1 PRO 71 HG3 -1.41 0.07 0.10 -0.04 2.03 0.75 2cipA1 PRO 71 HD2 -3.31 0.02 0.21 -0.04 3.68 0.56 2cipA1 PRO 71 HD3 -1.32 0.29 0.38 -0.04 3.65 2.96 2cipA1 TRP 72 H 0.10 0.41 -0.05 -0.55 7.97 7.88 2cipA1 TRP 72 HA 0.21 0.07 0.37 -0.75 4.62 4.51 2cipA1 TRP 72 HB2 0.06 -0.05 0.05 -0.04 3.23 3.25 2cipA1 TRP 72 HB3 0.07 0.07 0.03 -0.04 3.23 3.36 2cipA1 TRP 72 HD1 0.14 -0.02 0.08 -0.04 7.22 7.38 2cipA1 TRP 72 HE1 0.22 0.02 -0.06 -0.04 10.20 10.33 2cipA1 TRP 72 HE3 0.09 0.02 0.04 -0.04 7.59 7.69 2cipA1 TRP 72 HZ2 0.36 -0.00 -0.06 -0.04 7.44 7.70 2cipA1 TRP 72 HZ3 0.08 0.08 0.05 -0.04 7.13 7.30 2cipA1 TRP 72 HH2 0.32 0.05 -0.03 -0.04 7.19 7.49 2cipA1 GLU 73 H 0.08 -0.08 -0.35 -0.55 8.60 7.71 2cipA1 GLU 73 HA -0.09 0.19 0.47 -0.75 4.29 4.11 2cipA1 GLU 73 HB2 -0.07 -0.03 -0.07 -0.04 2.09 1.88 2cipA1 GLU 73 HB3 -0.47 0.09 0.02 -0.04 1.99 1.59 2cipA1 GLU 73 HG2 -0.04 0.08 -0.12 -0.04 2.34 2.22 2cipA1 GLU 73 HG3 -0.00 0.08 -0.11 -0.04 2.34 2.27 2cipA1 TYR 74 H -0.12 0.42 -0.35 -0.55 8.29 7.69 2cipA1 TYR 74 HA -0.08 0.11 0.72 -0.75 4.56 4.55 2cipA1 TYR 74 HB2 -0.47 -0.03 -0.02 -0.04 3.06 2.50 2cipA1 TYR 74 HB3 -0.16 -0.05 -0.10 -0.04 2.98 2.63 2cipA1 TYR 74 HD2 0.03 -0.11 -0.15 -0.04 7.15 6.89 2cipA1 TYR 74 HE2 0.02 0.17 -0.03 -0.04 6.85 6.97 2cipA1 ASN 75 H 0.00 0.08 0.08 -0.55 8.53 8.15 2cipA1 ASN 75 HA -0.05 0.25 0.60 -0.75 4.76 4.81 2cipA1 ASN 75 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 2cipA1 ASN 75 HB3 -0.02 0.14 0.05 -0.04 2.79 2.92 2cipA1 ASN 75 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 2cipA1 ASN 75 HD22 0.02 0.12 0.03 -0.04 7.74 7.86 2cipA1 THR 76 H -0.01 0.25 0.13 -0.55 8.28 8.11 2cipA1 THR 76 HA -0.14 0.13 0.29 -0.75 4.39 3.91 2cipA1 THR 76 HB -0.04 0.16 -0.20 -0.04 4.32 4.19 2cipA1 THR 76 HG23 0.05 0.02 0.06 -0.04 1.22 1.30 2cipA1 VAL 77 H -0.01 0.08 -0.21 -0.55 8.24 7.55 2cipA1 VAL 77 HA -0.03 0.17 0.47 -0.75 4.13 3.98 2cipA1 VAL 77 HB -0.00 -0.08 0.07 -0.04 2.12 2.07 2cipA1 VAL 77 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2cipA1 VAL 77 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 2cipA1 ASP 78 H -0.00 0.03 -0.19 -0.55 8.40 7.68 2cipA1 ASP 78 HA 0.03 0.00 0.31 -0.75 4.63 4.22 2cipA1 ASP 78 HB2 0.06 0.17 0.02 -0.04 2.71 2.93 2cipA1 ASP 78 HB3 0.20 0.03 -0.08 -0.04 2.70 2.80 2cipA1 ILE 79 H -0.07 0.53 -0.31 -0.55 8.25 7.86 2cipA1 ILE 79 HA -0.05 -0.09 0.33 -0.75 4.18 3.62 2cipA1 ILE 79 HB -0.18 0.07 0.09 -0.04 1.89 1.83 2cipA1 ILE 79 HG12 -0.37 -0.07 -0.08 -0.04 1.49 0.93 2cipA1 ILE 79 HG13 -0.24 0.04 -0.15 -0.04 1.21 0.82 2cipA1 ILE 79 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2cipA1 ILE 79 HD13 -0.87 -0.00 -0.12 -0.04 0.88 -0.15 2cipA1 LYS 80 H -0.08 0.61 -0.06 -0.55 8.42 8.34 2cipA1 LYS 80 HA -0.14 0.11 0.27 -0.75 4.32 3.80 2cipA1 LYS 80 HB2 -0.10 -0.01 -0.05 -0.04 1.87 1.67 2cipA1 LYS 80 HB3 -0.08 0.06 0.09 -0.04 1.79 1.82 2cipA1 LYS 80 HG2 -0.06 0.04 0.22 -0.04 1.46 1.62 2cipA1 LYS 80 HG3 -0.08 0.06 -0.30 -0.04 1.46 1.10 2cipA1 LYS 80 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 2cipA1 LYS 80 HD3 -0.04 -0.12 0.03 -0.04 1.68 1.52 2cipA1 LYS 80 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2cipA1 LYS 80 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2cipA1 ASN 81 H -0.07 0.32 -0.41 -0.55 8.53 7.83 2cipA1 ASN 81 HA -0.11 0.17 0.74 -0.75 4.76 4.81 2cipA1 ASN 81 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 2cipA1 ASN 81 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.80 2cipA1 ASN 81 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 2cipA1 ASN 81 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 2cipA1 GLY 82 H -0.08 0.40 -0.38 -0.55 8.43 7.81 2cipA1 GLY 82 HA2 0.08 0.03 0.29 -0.51 4.01 3.91 2cipA1 GLY 82 HA3 0.00 0.19 0.51 -0.51 4.01 4.20 2cipA1 LYS 83 H 0.02 0.53 0.04 -0.55 8.42 8.45 2cipA1 LYS 83 HA 0.06 0.15 0.28 -0.75 4.32 4.06 2cipA1 LYS 83 HB2 0.11 -0.08 0.02 -0.04 1.87 1.87 2cipA1 LYS 83 HB3 0.12 0.00 0.10 -0.04 1.79 1.97 2cipA1 LYS 83 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 2cipA1 LYS 83 HG3 0.05 -0.07 0.02 -0.04 1.46 1.42 2cipA1 LYS 83 HD2 0.04 0.04 -0.11 -0.04 1.69 1.62 2cipA1 LYS 83 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 2cipA1 LYS 83 HE2 0.08 -0.04 0.05 -0.04 2.99 3.04 2cipA1 LYS 83 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 2cipA1 ALA 84 H -0.02 0.16 -0.30 -0.55 8.40 7.69 2cipA1 ALA 84 HA -0.15 0.23 0.88 -0.75 4.34 4.55 2cipA1 ALA 84 HB3 -0.57 0.01 -0.00 -0.04 1.41 0.81 2cipA1 ASP 85 H 0.06 0.59 -0.25 -0.55 8.40 8.25 2cipA1 ASP 85 HA 0.05 0.02 0.15 -0.75 4.63 4.09 2cipA1 ASP 85 HB2 0.08 0.19 0.17 -0.04 2.71 3.11 2cipA1 ASP 85 HB3 0.06 0.01 0.03 -0.04 2.70 2.75 2cipA1 ALA 86 H 0.07 0.17 -0.24 -0.55 8.40 7.86 2cipA1 ALA 86 HA 0.03 0.11 0.42 -0.75 4.34 4.15 2cipA1 ALA 86 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 2cipA1 TYR 87 H 0.18 0.17 -0.24 -0.55 8.29 7.85 2cipA1 TYR 87 HA 0.04 0.02 0.40 -0.75 4.56 4.28 2cipA1 TYR 87 HB2 0.13 -0.00 0.07 -0.04 3.06 3.21 2cipA1 TYR 87 HB3 -0.01 0.13 0.14 -0.04 2.98 3.20 2cipA1 TYR 87 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.92 2cipA1 TYR 87 HE2 -0.45 -0.06 -0.25 -0.04 6.85 6.05 2cipA1 ILE 88 H 0.02 0.52 -0.07 -0.55 8.25 8.17 2cipA1 ILE 88 HA -0.11 -0.00 0.41 -0.75 4.18 3.72 2cipA1 ILE 88 HB -0.00 0.07 0.07 -0.04 1.89 1.99 2cipA1 ILE 88 HG12 -0.33 -0.04 -0.03 -0.04 1.49 1.05 2cipA1 ILE 88 HG13 0.01 0.10 -0.02 -0.04 1.21 1.26 2cipA1 ILE 88 HG23 0.21 0.00 -0.09 -0.04 0.93 1.01 2cipA1 ILE 88 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.86 2cipA1 THR 89 H -0.06 0.66 -0.14 -0.55 8.28 8.19 2cipA1 THR 89 HA -0.18 0.05 0.35 -0.75 4.39 3.87 2cipA1 THR 89 HB -0.05 0.06 0.19 -0.04 4.32 4.48 2cipA1 THR 89 HG23 -0.07 -0.01 -0.06 -0.04 1.22 1.04 2cipA1 ARG 90 H -0.11 0.55 -0.13 -0.55 8.46 8.21 2cipA1 ARG 90 HA -0.11 0.03 0.42 -0.75 4.34 3.93 2cipA1 ARG 90 HB2 -0.03 0.13 0.16 -0.04 1.90 2.11 2cipA1 ARG 90 HB3 -0.11 0.07 0.16 -0.04 1.80 1.87 2cipA1 ARG 90 HG2 -0.03 -0.13 -0.07 -0.04 1.67 1.40 2cipA1 ARG 90 HG3 -0.02 0.03 0.06 -0.04 1.67 1.69 2cipA1 ARG 90 HD2 0.07 -0.11 -0.01 -0.04 3.22 3.12 2cipA1 ARG 90 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2cipA1 MET 91 H -0.31 0.55 -0.19 -0.55 8.47 7.97 2cipA1 MET 91 HA -0.24 -0.14 0.43 -0.75 4.52 3.82 2cipA1 MET 91 HB2 -0.44 0.00 0.11 -0.04 2.15 1.78 2cipA1 MET 91 HB3 -0.23 0.17 0.13 -0.04 2.03 2.06 2cipA1 MET 91 HG2 -0.98 0.01 -0.06 -0.04 2.63 1.56 2cipA1 MET 91 HG3 -0.31 0.03 -0.17 -0.04 2.56 2.07 2cipA1 MET 91 HE3 -0.17 -0.01 -0.05 -0.04 2.10 1.82 2cipA1 ALA 92 H -0.58 0.64 -0.11 -0.55 8.40 7.80 2cipA1 ALA 92 HA -1.18 -0.00 0.45 -0.75 4.34 2.85 2cipA1 ALA 92 HB3 -0.94 0.04 0.08 -0.04 1.41 0.55 2cipA1 GLN 93 H -0.29 0.59 -0.06 -0.55 8.47 8.17 2cipA1 GLN 93 HA -0.17 0.13 0.45 -0.75 4.36 4.02 2cipA1 GLN 93 HB2 -0.14 0.03 0.20 -0.04 2.15 2.20 2cipA1 GLN 93 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 2cipA1 GLN 93 HG2 -0.10 0.03 0.07 -0.04 2.40 2.36 2cipA1 GLN 93 HG3 -0.15 0.08 0.10 -0.04 2.39 2.38 2cipA1 GLN 93 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.82 2cipA1 GLN 93 HE22 -0.06 0.05 -0.00 -0.04 7.69 7.63 2cipA1 ASP 94 H -0.23 0.58 -0.13 -0.55 8.40 8.07 2cipA1 ASP 94 HA -0.14 0.05 0.41 -0.75 4.63 4.19 2cipA1 ASP 94 HB2 -0.20 0.07 0.18 -0.04 2.71 2.72 2cipA1 ASP 94 HB3 -0.13 -0.11 -0.00 -0.04 2.70 2.41 2cipA1 MET 95 H -0.44 0.72 -0.05 -0.55 8.47 8.15 2cipA1 MET 95 HA -0.75 -0.04 0.56 -0.75 4.52 3.54 2cipA1 MET 95 HB2 -0.25 0.13 0.14 -0.04 2.15 2.13 2cipA1 MET 95 HB3 -0.19 0.01 -0.02 -0.04 2.03 1.79 2cipA1 MET 95 HG2 -0.66 -0.08 -0.02 -0.04 2.63 1.83 2cipA1 MET 95 HG3 -0.52 0.01 0.04 -0.04 2.56 2.05 2cipA1 MET 95 HE3 -0.18 -0.03 -0.11 -0.04 2.10 1.74 2cipA1 LYS 96 H -0.22 0.67 -0.13 -0.55 8.42 8.19 2cipA1 LYS 96 HA -0.08 -0.02 0.46 -0.75 4.32 3.93 2cipA1 LYS 96 HB2 -0.11 0.05 0.05 -0.04 1.87 1.82 2cipA1 LYS 96 HB3 -0.11 0.05 0.15 -0.04 1.79 1.84 2cipA1 LYS 96 HG2 -0.05 -0.05 -0.03 -0.04 1.46 1.29 2cipA1 LYS 96 HG3 -0.05 0.13 -0.04 -0.04 1.46 1.46 2cipA1 LYS 96 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 2cipA1 LYS 96 HD3 -0.06 -0.03 -0.42 -0.04 1.68 1.13 2cipA1 LYS 96 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2cipA1 LYS 96 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 2cipA1 ALA 97 H -0.13 0.53 -0.11 -0.55 8.40 8.15 2cipA1 ALA 97 HA -0.06 0.05 0.37 -0.75 4.34 3.95 2cipA1 ALA 97 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2cipA1 TYR 98 H -0.07 0.38 -0.30 -0.55 8.29 7.74 2cipA1 TYR 98 HA -0.06 0.00 0.42 -0.75 4.56 4.17 2cipA1 TYR 98 HB2 -0.27 0.02 0.11 -0.04 3.06 2.88 2cipA1 TYR 98 HB3 -0.29 0.00 0.11 -0.04 2.98 2.76 2cipA1 TYR 98 HD2 0.02 0.02 -0.06 -0.04 7.15 7.10 2cipA1 TYR 98 HE2 -0.13 -0.01 -0.07 -0.04 6.85 6.60 2cipA1 GLY 99 H -0.07 0.52 -0.17 -0.55 8.43 8.16 2cipA1 GLY 99 HA2 -0.09 0.10 0.32 -0.51 4.01 3.83 2cipA1 GLY 99 HA3 -0.15 0.07 0.13 -0.51 4.01 3.54 2cipA1 LYS 100 H -0.27 0.03 -0.51 -0.55 8.42 7.11 2cipA1 LYS 100 HA -0.19 0.09 0.39 -0.75 4.32 3.87 2cipA1 LYS 100 HB2 -0.59 -0.08 -0.05 -0.04 1.87 1.11 2cipA1 LYS 100 HB3 -0.71 0.01 0.06 -0.04 1.79 1.10 2cipA1 LYS 100 HG2 -0.33 0.01 0.01 -0.04 1.46 1.11 2cipA1 LYS 100 HG3 -0.49 0.13 0.02 -0.04 1.46 1.08 2cipA1 LYS 100 HD2 -0.93 -0.07 -0.02 -0.04 1.69 0.63 2cipA1 LYS 100 HD3 -0.50 -0.03 -0.00 -0.04 1.68 1.11 2cipA1 LYS 100 HE2 -0.21 -0.01 -0.00 -0.04 2.99 2.73 2cipA1 LYS 100 HE3 -0.39 0.09 0.03 -0.04 2.99 2.69 2cipA1 GLU 101 H -0.05 0.08 0.17 -0.55 8.60 8.26 2cipA1 GLU 101 HA 0.06 0.34 0.54 -0.75 4.29 4.48 2cipA1 GLU 101 HB2 0.10 0.02 0.14 -0.04 2.09 2.31 2cipA1 GLU 101 HB3 0.12 -0.08 0.18 -0.04 1.99 2.17 2cipA1 GLU 101 HG2 0.22 -0.13 -0.24 -0.04 2.34 2.15 2cipA1 GLU 101 HG3 0.28 0.18 -0.08 -0.04 2.34 2.68 2cipA1 ILE 102 H 0.08 0.58 0.33 -0.55 8.25 8.69 2cipA1 ILE 102 HA 0.14 0.16 0.96 -0.75 4.18 4.69 2cipA1 ILE 102 HB -0.02 -0.01 0.04 -0.04 1.89 1.85 2cipA1 ILE 102 HG12 0.21 -0.05 -0.15 -0.04 1.49 1.46 2cipA1 ILE 102 HG13 0.08 0.21 -0.47 -0.04 1.21 0.99 2cipA1 ILE 102 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.60 2cipA1 ILE 102 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.75 2cipA1 TRP 103 H 0.13 0.62 0.31 -0.55 7.97 8.48 2cipA1 TRP 103 HA -0.10 0.21 0.92 -0.75 4.62 4.91 2cipA1 TRP 103 HB2 -0.07 -0.07 0.15 -0.04 3.23 3.20 2cipA1 TRP 103 HB3 -0.07 -0.01 -0.09 -0.04 3.23 3.02 2cipA1 TRP 103 HD1 0.02 0.02 -0.51 -0.04 7.22 6.71 2cipA1 TRP 103 HE1 0.08 0.05 -0.14 -0.04 10.20 10.15 2cipA1 TRP 103 HE3 -0.22 -0.07 -0.18 -0.04 7.59 7.08 2cipA1 TRP 103 HZ2 -0.04 0.05 -0.10 -0.04 7.44 7.31 2cipA1 TRP 103 HZ3 -0.23 -0.06 -0.19 -0.04 7.13 6.61 2cipA1 TRP 103 HH2 -0.18 0.04 -0.14 -0.04 7.19 6.87 2cipA1 LEU 104 H -0.16 0.89 0.34 -0.55 8.37 8.90 2cipA1 LEU 104 HA -0.02 0.14 0.83 -0.75 4.35 4.54 2cipA1 LEU 104 HB2 -0.41 -0.00 -0.14 -0.04 1.64 1.05 2cipA1 LEU 104 HB3 -0.88 0.06 0.04 -0.04 1.64 0.83 2cipA1 LEU 104 HG 0.11 -0.03 -0.19 -0.04 1.64 1.49 2cipA1 LEU 104 HD13 -0.24 0.02 -0.08 -0.04 0.93 0.59 2cipA1 LEU 104 HD23 -0.72 -0.00 -0.11 -0.04 0.89 0.02 2cipA1 ARG 105 H 0.15 0.62 0.26 -0.55 8.46 8.93 2cipA1 ARG 105 HA 0.28 0.38 0.96 -0.75 4.34 5.20 2cipA1 ARG 105 HB2 0.13 0.02 -0.19 -0.04 1.90 1.82 2cipA1 ARG 105 HB3 0.11 -0.15 0.18 -0.04 1.80 1.90 2cipA1 ARG 105 HG2 0.22 -0.17 -0.17 -0.04 1.67 1.51 2cipA1 ARG 105 HG3 0.23 0.30 -0.17 -0.04 1.67 1.99 2cipA1 ARG 105 HD2 0.15 -0.05 -0.25 -0.04 3.22 3.02 2cipA1 ARG 105 HD3 0.08 0.06 -0.22 -0.04 3.22 3.10 2cipA1 PRO 106 HA 0.23 0.18 0.75 -0.51 4.44 5.09 2cipA1 PRO 106 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.19 2cipA1 PRO 106 HB3 0.47 0.01 0.04 -0.04 2.02 2.49 2cipA1 PRO 106 HG2 -0.36 0.03 0.05 -0.04 2.03 1.71 2cipA1 PRO 106 HG3 -0.09 0.08 0.01 -0.04 2.03 1.99 2cipA1 PRO 106 HD2 0.36 0.28 0.26 -0.04 3.68 4.54 2cipA1 PRO 106 HD3 0.42 0.17 -0.23 -0.04 3.65 3.97 2cipA1 LEU 107 H -0.45 0.31 0.24 -0.55 8.37 7.93 2cipA1 LEU 107 HA -1.45 0.00 0.33 -0.75 4.35 2.47 2cipA1 LEU 107 HB2 -0.08 0.00 -0.28 -0.04 1.64 1.23 2cipA1 LEU 107 HB3 0.14 0.00 0.14 -0.04 1.64 1.87 2cipA1 LEU 107 HG -1.19 -0.04 0.07 -0.04 1.64 0.44 2cipA1 LEU 107 HD13 -0.55 0.02 -0.07 -0.04 0.93 0.29 2cipA1 LEU 107 HD23 -0.35 -0.01 -0.01 -0.04 0.89 0.48 2cipA1 HIS 108 H 0.39 0.05 -0.18 -0.55 8.41 8.12 2cipA1 HIS 108 HA 0.26 0.20 0.35 -0.75 4.63 4.69 2cipA1 HIS 108 HB2 0.26 -0.05 -0.07 -0.04 3.26 3.35 2cipA1 HIS 108 HB3 0.23 0.16 -0.17 -0.04 3.20 3.38 2cipA1 HIS 108 HD2 0.41 -0.02 -0.20 -0.04 6.97 7.12 2cipA1 HIS 108 HE1 0.24 -0.01 -0.15 -0.04 7.75 7.80 2cipA1 GLU 109 H 0.24 0.17 -0.08 -0.55 8.60 8.39 2cipA1 GLU 109 HA 0.07 -0.10 0.19 -0.75 4.29 3.69 2cipA1 GLU 109 HB2 0.15 0.12 -0.27 -0.04 2.09 2.06 2cipA1 GLU 109 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 2cipA1 GLU 109 HG2 0.33 -0.02 -0.06 -0.04 2.34 2.55 2cipA1 GLU 109 HG3 0.38 0.01 -0.16 -0.04 2.34 2.53 2cipA1 ALA 110 H -0.02 0.28 -0.16 -0.55 8.40 7.95 2cipA1 ALA 110 HA -0.24 0.06 0.24 -0.75 4.34 3.64 2cipA1 ALA 110 HB3 -0.26 0.07 0.07 -0.04 1.41 1.24 2cipA1 ASN 111 H -0.28 0.00 -0.22 -0.55 8.53 7.49 2cipA1 ASN 111 HA -0.36 0.16 0.90 -0.75 4.76 4.70 2cipA1 ASN 111 HB2 -0.16 -0.07 0.12 -0.04 2.88 2.73 2cipA1 ASN 111 HB3 -0.18 0.20 0.14 -0.04 2.79 2.91 2cipA1 ASN 111 HD21 0.22 0.44 -0.13 -0.04 7.03 7.53 2cipA1 ASN 111 HD22 -0.02 -0.09 -0.28 -0.04 7.74 7.31 2cipA1 GLY 112 H -0.59 0.33 -0.25 -0.55 8.43 7.36 2cipA1 GLY 112 HA2 -0.64 0.17 0.90 -0.51 4.01 3.93 2cipA1 GLY 112 HA3 -1.94 -0.07 0.40 -0.51 4.01 1.89 2cipA1 ASP 113 H -0.95 0.08 0.10 -0.55 8.40 7.08 2cipA1 ASP 113 HA -0.33 0.14 0.62 -0.75 4.63 4.30 2cipA1 ASP 113 HB2 -0.11 0.15 -0.01 -0.04 2.71 2.69 2cipA1 ASP 113 HB3 -0.16 0.13 -0.21 -0.04 2.70 2.42 2cipA1 TRP 114 H -1.25 0.03 0.01 -0.55 7.97 6.21 2cipA1 TRP 114 HA -0.11 0.26 0.60 -0.75 4.62 4.62 2cipA1 TRP 114 HB2 -0.30 0.04 0.04 -0.04 3.23 2.98 2cipA1 TRP 114 HB3 -0.20 0.04 0.00 -0.04 3.23 3.02 2cipA1 TRP 114 HD1 -1.84 0.02 -0.19 -0.04 7.22 5.16 2cipA1 TRP 114 HE1 -0.49 -0.01 -0.07 -0.04 10.20 9.59 2cipA1 TRP 114 HE3 -0.17 0.07 -0.02 -0.04 7.59 7.42 2cipA1 TRP 114 HZ2 -0.06 -0.04 0.01 -0.04 7.44 7.31 2cipA1 TRP 114 HZ3 -0.12 0.08 0.02 -0.04 7.13 7.08 2cipA1 TRP 114 HH2 -0.05 0.07 0.02 -0.04 7.19 7.19 2cipA1 TYR 115 H -0.79 0.03 -0.11 -0.55 8.29 6.87 2cipA1 TYR 115 HA -0.79 0.31 0.90 -0.75 4.56 4.23 2cipA1 TYR 115 HB2 -1.64 -0.00 -0.03 -0.04 3.06 1.34 2cipA1 TYR 115 HB3 -3.61 -0.07 -0.09 -0.04 2.98 -0.82 2cipA1 TYR 115 HD2 -0.78 0.15 -0.10 -0.04 7.15 6.38 2cipA1 TYR 115 HE2 0.02 -0.00 -0.17 -0.04 6.85 6.66 2cipA1 PRO 116 HA -2.15 0.10 0.26 -0.51 4.44 2.14 2cipA1 PRO 116 HB2 -0.29 0.04 0.02 -0.04 2.28 2.00 2cipA1 PRO 116 HB3 -0.48 0.06 0.06 -0.04 2.02 1.63 2cipA1 PRO 116 HG2 -0.08 0.07 -0.05 -0.04 2.03 1.93 2cipA1 PRO 116 HG3 0.17 0.10 0.06 -0.04 2.03 2.32 2cipA1 PRO 116 HD2 -1.37 0.04 0.13 -0.04 3.68 2.44 2cipA1 PRO 116 HD3 -0.21 0.25 0.17 -0.04 3.65 3.81 2cipA1 TRP 117 H -1.03 0.03 -0.48 -0.55 7.97 5.95 2cipA1 TRP 117 HA -0.21 0.09 0.89 -0.75 4.62 4.64 2cipA1 TRP 117 HB2 -0.19 -0.00 0.10 -0.04 3.23 3.09 2cipA1 TRP 117 HB3 -0.35 0.12 0.01 -0.04 3.23 2.97 2cipA1 TRP 117 HD1 0.01 0.06 -0.36 -0.04 7.22 6.89 2cipA1 TRP 117 HE1 -0.17 0.52 -0.40 -0.04 10.20 10.11 2cipA1 TRP 117 HE3 -0.58 0.19 -0.26 -0.04 7.59 6.90 2cipA1 TRP 117 HZ2 -1.15 0.02 -0.12 -0.04 7.44 6.14 2cipA1 TRP 117 HZ3 -1.72 -0.01 -0.35 -0.04 7.13 5.01 2cipA1 TRP 117 HH2 -1.62 0.04 -0.11 -0.04 7.19 5.46 2cipA1 ALA 118 H -0.63 0.42 -0.22 -0.55 8.40 7.43 2cipA1 ALA 118 HA -0.17 0.07 0.53 -0.75 4.34 4.01 2cipA1 ALA 118 HB3 -0.53 0.06 -0.00 -0.04 1.41 0.89 2cipA1 ILE 119 H -0.26 0.54 0.33 -0.55 8.25 8.31 2cipA1 ILE 119 HA -0.07 0.15 0.34 -0.75 4.18 3.85 2cipA1 ILE 119 HB -0.25 0.00 0.13 -0.04 1.89 1.73 2cipA1 ILE 119 HG12 -0.09 -0.10 -0.24 -0.04 1.49 1.02 2cipA1 ILE 119 HG13 -0.03 0.00 -0.42 -0.04 1.21 0.72 2cipA1 ILE 119 HG23 -0.09 0.03 -0.10 -0.04 0.93 0.73 2cipA1 ILE 119 HD13 -0.29 -0.02 -0.03 -0.04 0.88 0.50 2cipA1 GLY 120 H -0.26 0.32 -0.10 -0.55 8.43 7.85 2cipA1 GLY 120 HA2 -0.13 0.31 0.39 -0.51 4.01 4.08 2cipA1 GLY 120 HA3 -0.20 0.08 0.17 -0.51 4.01 3.54 2cipA1 TYR 121 H -0.05 0.32 -0.60 -0.55 8.29 7.41 2cipA1 TYR 121 HA -0.18 0.14 0.32 -0.75 4.56 4.09 2cipA1 TYR 121 HB2 -0.26 0.11 0.02 -0.04 3.06 2.89 2cipA1 TYR 121 HB3 -0.14 0.02 0.00 -0.04 2.98 2.82 2cipA1 TYR 121 HD2 -0.12 0.03 -0.22 -0.04 7.15 6.81 2cipA1 TYR 121 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.76 2cipA1 SER 122 H -0.64 0.15 0.19 -0.55 8.46 7.61 2cipA1 SER 122 HA -0.19 0.14 0.09 -0.75 4.49 3.79 2cipA1 SER 122 HB2 -0.18 0.03 0.13 -0.04 3.95 3.88 2cipA1 SER 122 HB3 -0.21 0.03 0.15 -0.04 3.93 3.86 2cipA1 SER 123 H -0.65 0.03 -0.23 -0.55 8.46 7.07 2cipA1 SER 123 HA -0.11 0.19 0.77 -0.75 4.49 4.59 2cipA1 SER 123 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2cipA1 SER 123 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 2cipA1 ARG 124 H -0.05 0.53 -0.15 -0.55 8.46 8.24 2cipA1 ARG 124 HA -0.02 0.19 0.25 -0.75 4.34 4.00 2cipA1 ARG 124 HB2 -0.02 0.11 0.02 -0.04 1.90 1.96 2cipA1 ARG 124 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 2cipA1 ARG 124 HG2 -0.06 0.09 -0.47 -0.04 1.67 1.19 2cipA1 ARG 124 HG3 -0.04 -0.04 -0.10 -0.04 1.67 1.45 2cipA1 ARG 124 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.03 2cipA1 ARG 124 HD3 -0.07 0.12 -0.06 -0.04 3.22 3.18 2cipA1 VAL 125 H 0.06 0.00 -0.50 -0.55 8.24 7.26 2cipA1 VAL 125 HA 0.02 0.12 0.22 -0.75 4.13 3.73 2cipA1 VAL 125 HB 0.05 0.10 0.01 -0.04 2.12 2.23 2cipA1 VAL 125 HG13 0.08 -0.03 -0.04 -0.04 0.97 0.94 2cipA1 VAL 125 HG23 0.02 -0.03 0.03 -0.04 0.95 0.93 2cipA1 ASN 126 H 0.04 0.20 -0.30 -0.55 8.53 7.92 2cipA1 ASN 126 HA 0.04 -0.01 0.72 -0.75 4.76 4.76 2cipA1 ASN 126 HB2 0.02 0.16 -0.30 -0.04 2.88 2.71 2cipA1 ASN 126 HB3 0.09 0.02 -0.15 -0.04 2.79 2.71 2cipA1 ASN 126 HD21 -0.08 0.47 -0.04 -0.04 7.03 7.34 2cipA1 ASN 126 HD22 -0.01 0.38 -0.25 -0.04 7.74 7.82 2cipA1 THR 127 H 0.04 0.02 0.20 -0.55 8.28 8.00 2cipA1 THR 127 HA 0.00 0.35 0.90 -0.75 4.39 4.89 2cipA1 THR 127 HB 0.01 -0.00 0.16 -0.04 4.32 4.45 2cipA1 THR 127 HG23 0.00 0.08 -0.11 -0.04 1.22 1.15 2cipA1 ASN 128 H 0.02 0.26 0.14 -0.55 8.53 8.40 2cipA1 ASN 128 HA 0.10 0.05 0.39 -0.75 4.76 4.55 2cipA1 ASN 128 HB2 0.03 -0.06 0.11 -0.04 2.88 2.92 2cipA1 ASN 128 HB3 0.06 0.27 0.01 -0.04 2.79 3.09 2cipA1 ASN 128 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2cipA1 ASN 128 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 2cipA1 GLU 129 H 0.03 0.08 -0.17 -0.55 8.60 7.99 2cipA1 GLU 129 HA 0.02 0.17 0.39 -0.75 4.29 4.11 2cipA1 GLU 129 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 2cipA1 GLU 129 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.98 2cipA1 GLU 129 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 2cipA1 GLU 129 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 2cipA1 THR 130 H 0.04 0.01 -0.15 -0.55 8.28 7.63 2cipA1 THR 130 HA -0.01 0.16 0.49 -0.75 4.39 4.27 2cipA1 THR 130 HB -0.00 -0.02 -0.10 -0.04 4.32 4.15 2cipA1 THR 130 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 2cipA1 TYR 131 H 0.17 0.57 -0.15 -0.55 8.29 8.33 2cipA1 TYR 131 HA 0.04 -0.03 0.48 -0.75 4.56 4.30 2cipA1 TYR 131 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 2cipA1 TYR 131 HB3 0.09 0.12 0.18 -0.04 2.98 3.33 2cipA1 TYR 131 HD2 0.13 0.12 -0.08 -0.04 7.15 7.27 2cipA1 TYR 131 HE2 0.22 0.03 0.05 -0.04 6.85 7.11 2cipA1 ILE 132 H 0.16 0.64 -0.03 -0.55 8.25 8.48 2cipA1 ILE 132 HA 0.03 0.05 0.38 -0.75 4.18 3.88 2cipA1 ILE 132 HB 0.00 0.02 0.13 -0.04 1.89 2.01 2cipA1 ILE 132 HG12 -0.01 0.01 -0.43 -0.04 1.49 1.02 2cipA1 ILE 132 HG13 0.18 -0.03 0.04 -0.04 1.21 1.36 2cipA1 ILE 132 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 2cipA1 ILE 132 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2cipA1 ALA 133 H -0.03 0.50 -0.20 -0.55 8.40 8.12 2cipA1 ALA 133 HA -0.10 0.05 0.47 -0.75 4.34 4.01 2cipA1 ALA 133 HB3 -0.06 0.01 0.12 -0.04 1.41 1.43 2cipA1 ALA 134 H -0.10 0.57 -0.14 -0.55 8.40 8.18 2cipA1 ALA 134 HA -0.07 0.00 0.46 -0.75 4.34 3.98 2cipA1 ALA 134 HB3 -0.20 0.02 0.15 -0.04 1.41 1.34 2cipA1 PHE 135 H -0.15 0.68 -0.00 -0.55 8.34 8.31 2cipA1 PHE 135 HA -0.24 -0.05 0.42 -0.75 4.62 4.00 2cipA1 PHE 135 HB2 -0.42 0.04 0.15 -0.04 3.15 2.88 2cipA1 PHE 135 HB3 -0.22 0.09 0.16 -0.04 3.06 3.04 2cipA1 PHE 135 HD2 -0.11 0.00 -0.14 -0.04 7.28 6.99 2cipA1 PHE 135 HE2 0.14 0.21 0.02 -0.04 7.38 7.70 2cipA1 PHE 135 HZ 0.33 -0.03 -0.22 -0.04 7.32 7.36 2cipA1 ARG 136 H -0.12 0.65 -0.07 -0.55 8.46 8.36 2cipA1 ARG 136 HA -0.34 0.04 0.43 -0.75 4.34 3.71 2cipA1 ARG 136 HB2 -0.27 0.07 0.16 -0.04 1.90 1.83 2cipA1 ARG 136 HB3 -0.47 -0.05 0.03 -0.04 1.80 1.27 2cipA1 ARG 136 HG2 -2.01 -0.02 0.06 -0.04 1.67 -0.34 2cipA1 ARG 136 HG3 -0.53 0.09 0.15 -0.04 1.67 1.34 2cipA1 ARG 136 HD2 -0.31 -0.05 -0.04 -0.04 3.22 2.78 2cipA1 ARG 136 HD3 -0.55 -0.06 0.01 -0.04 3.22 2.58 2cipA1 HIS 137 H -0.01 0.48 -0.29 -0.55 8.41 8.05 2cipA1 HIS 137 HA -0.05 0.01 0.42 -0.75 4.63 4.26 2cipA1 HIS 137 HB2 -0.07 0.17 0.19 -0.04 3.26 3.51 2cipA1 HIS 137 HB3 -0.06 0.02 0.12 -0.04 3.20 3.23 2cipA1 HIS 137 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2cipA1 HIS 137 HE1 0.00 -0.00 0.00 -0.04 7.75 7.70 2cipA1 ILE 138 H -0.10 0.56 -0.13 -0.55 8.25 8.03 2cipA1 ILE 138 HA -0.02 -0.06 0.43 -0.75 4.18 3.78 2cipA1 ILE 138 HB -0.41 0.20 0.18 -0.04 1.89 1.82 2cipA1 ILE 138 HG12 0.20 -0.12 -0.00 -0.04 1.49 1.53 2cipA1 ILE 138 HG13 0.01 0.18 0.07 -0.04 1.21 1.43 2cipA1 ILE 138 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.69 2cipA1 ILE 138 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.67 2cipA1 VAL 139 H -0.47 0.56 -0.08 -0.55 8.24 7.71 2cipA1 VAL 139 HA -0.84 -0.01 0.37 -0.75 4.13 2.89 2cipA1 VAL 139 HB -0.15 0.09 0.17 -0.04 2.12 2.19 2cipA1 VAL 139 HG13 -0.26 -0.00 -0.06 -0.04 0.97 0.60 2cipA1 VAL 139 HG23 -1.53 0.06 0.07 -0.04 0.95 -0.49 2cipA1 ASP 140 H -0.07 0.65 -0.15 -0.55 8.40 8.28 2cipA1 ASP 140 HA 0.03 0.01 0.38 -0.75 4.63 4.29 2cipA1 ASP 140 HB2 -0.06 0.11 0.21 -0.04 2.71 2.93 2cipA1 ASP 140 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 2cipA1 ILE 141 H -0.09 0.55 -0.18 -0.55 8.25 7.97 2cipA1 ILE 141 HA -0.05 0.01 0.35 -0.75 4.18 3.73 2cipA1 ILE 141 HB 0.02 0.10 0.12 -0.04 1.89 2.09 2cipA1 ILE 141 HG12 -0.17 -0.04 0.02 -0.04 1.49 1.26 2cipA1 ILE 141 HG13 -0.41 0.17 0.09 -0.04 1.21 1.02 2cipA1 ILE 141 HG23 -0.09 -0.04 -0.20 -0.04 0.93 0.56 2cipA1 ILE 141 HD13 -0.24 -0.03 -0.03 -0.04 0.88 0.54 2cipA1 PHE 142 H 0.41 0.56 -0.09 -0.55 8.34 8.66 2cipA1 PHE 142 HA 0.06 -0.05 0.47 -0.75 4.62 4.35 2cipA1 PHE 142 HB2 0.37 0.15 0.16 -0.04 3.15 3.79 2cipA1 PHE 142 HB3 0.35 0.05 -0.04 -0.04 3.06 3.39 2cipA1 PHE 142 HD2 0.12 0.16 0.03 -0.04 7.28 7.55 2cipA1 PHE 142 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.28 2cipA1 PHE 142 HZ -0.38 -0.09 -0.15 -0.04 7.32 6.65 2cipA1 ARG 143 H 0.19 0.67 -0.12 -0.55 8.46 8.65 2cipA1 ARG 143 HA 0.14 -0.02 0.39 -0.75 4.34 4.10 2cipA1 ARG 143 HB2 0.07 0.10 0.11 -0.04 1.90 2.14 2cipA1 ARG 143 HB3 0.06 -0.05 -0.00 -0.04 1.80 1.76 2cipA1 ARG 143 HG2 0.13 -0.03 -0.03 -0.04 1.67 1.69 2cipA1 ARG 143 HG3 0.21 0.04 -0.01 -0.04 1.67 1.86 2cipA1 ARG 143 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.08 2cipA1 ARG 143 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2cipA1 ALA 144 H 0.04 0.56 -0.15 -0.55 8.40 8.30 2cipA1 ALA 144 HA 0.01 0.02 0.44 -0.75 4.34 4.06 2cipA1 ALA 144 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2cipA1 ASN 145 H -0.00 0.35 -0.55 -0.55 8.53 7.78 2cipA1 ASN 145 HA -0.04 0.14 0.75 -0.75 4.76 4.86 2cipA1 ASN 145 HB2 -0.14 0.08 0.09 -0.04 2.88 2.87 2cipA1 ASN 145 HB3 -0.13 -0.08 0.07 -0.04 2.79 2.61 2cipA1 ASN 145 HD21 -0.08 -0.11 -0.03 -0.04 7.03 6.77 2cipA1 ASN 145 HD22 -0.09 0.53 0.07 -0.04 7.74 8.21 2cipA1 GLY 146 H 0.01 0.44 -0.41 -0.55 8.43 7.93 2cipA1 GLY 146 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 2cipA1 GLY 146 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 2cipA1 ALA 147 H 0.05 0.51 -0.24 -0.55 8.40 8.17 2cipA1 ALA 147 HA 0.01 0.08 0.30 -0.75 4.34 3.98 2cipA1 ALA 147 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 2cipA1 THR 148 H 0.04 0.64 -0.06 -0.55 8.28 8.35 2cipA1 THR 148 HA 0.10 0.11 0.43 -0.75 4.39 4.27 2cipA1 THR 148 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 2cipA1 THR 148 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 2cipA1 ASN 149 H 0.02 0.07 -0.34 -0.55 8.53 7.73 2cipA1 ASN 149 HA 0.03 0.08 0.46 -0.75 4.76 4.57 2cipA1 ASN 149 HB2 -0.01 0.03 -0.36 -0.04 2.88 2.50 2cipA1 ASN 149 HB3 -0.02 0.08 -0.04 -0.04 2.79 2.78 2cipA1 ASN 149 HD21 -0.06 0.26 -0.15 -0.04 7.03 7.04 2cipA1 ASN 149 HD22 -0.03 0.50 -0.29 -0.04 7.74 7.87 2cipA1 VAL 150 H 0.00 0.41 -0.40 -0.55 8.24 7.70 2cipA1 VAL 150 HA -0.15 0.16 0.75 -0.75 4.13 4.12 2cipA1 VAL 150 HB -0.10 0.16 0.13 -0.04 2.12 2.28 2cipA1 VAL 150 HG13 -1.12 -0.04 -0.16 -0.04 0.97 -0.40 2cipA1 VAL 150 HG23 0.03 -0.04 -0.09 -0.04 0.95 0.81 2cipA1 LYS 151 H -0.12 0.69 0.42 -0.55 8.42 8.86 2cipA1 LYS 151 HA -0.17 0.17 0.79 -0.75 4.32 4.35 2cipA1 LYS 151 HB2 0.00 -0.10 0.05 -0.04 1.87 1.78 2cipA1 LYS 151 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 2cipA1 LYS 151 HG2 0.19 0.12 -0.13 -0.04 1.46 1.59 2cipA1 LYS 151 HG3 0.28 -0.04 -0.10 -0.04 1.46 1.56 2cipA1 LYS 151 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 2cipA1 LYS 151 HD3 0.01 0.12 -0.29 -0.04 1.68 1.48 2cipA1 LYS 151 HE2 0.11 0.03 -0.12 -0.04 2.99 2.97 2cipA1 LYS 151 HE3 0.14 -0.07 -0.06 -0.04 2.99 2.95 2cipA1 TRP 152 H 0.10 0.16 0.17 -0.55 7.97 7.86 2cipA1 TRP 152 HA 0.08 0.24 0.65 -0.75 4.62 4.83 2cipA1 TRP 152 HB2 0.14 -0.09 0.17 -0.04 3.23 3.41 2cipA1 TRP 152 HB3 0.27 0.06 0.07 -0.04 3.23 3.59 2cipA1 TRP 152 HD1 0.03 0.01 -0.05 -0.04 7.22 7.18 2cipA1 TRP 152 HE1 -0.00 0.07 -0.04 -0.04 10.20 10.19 2cipA1 TRP 152 HE3 -0.16 0.06 0.01 -0.04 7.59 7.47 2cipA1 TRP 152 HZ2 -0.64 0.00 -0.06 -0.04 7.44 6.70 2cipA1 TRP 152 HZ3 -0.21 -0.10 -0.10 -0.04 7.13 6.68 2cipA1 TRP 152 HH2 -1.64 -0.06 -0.13 -0.04 7.19 5.32 2cipA1 VAL 153 H 0.36 0.67 0.37 -0.55 8.24 9.10 2cipA1 VAL 153 HA 0.30 0.28 1.00 -0.75 4.13 4.96 2cipA1 VAL 153 HB 0.21 -0.08 -0.05 -0.04 2.12 2.16 2cipA1 VAL 153 HG13 0.15 -0.00 -0.33 -0.04 0.97 0.74 2cipA1 VAL 153 HG23 0.07 0.02 -0.28 -0.04 0.95 0.71 2cipA1 PHE 154 H 0.46 0.57 0.34 -0.55 8.34 9.15 2cipA1 PHE 154 HA 0.34 0.12 0.71 -0.75 4.62 5.04 2cipA1 PHE 154 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 2cipA1 PHE 154 HB3 0.20 -0.02 0.14 -0.04 3.06 3.35 2cipA1 PHE 154 HD2 -0.04 -0.02 -0.03 -0.04 7.28 7.15 2cipA1 PHE 154 HE2 -0.24 0.06 -0.12 -0.04 7.38 7.03 2cipA1 PHE 154 HZ -0.59 0.06 -0.05 -0.04 7.32 6.71 2cipA1 ASN 155 H -0.76 0.26 0.19 -0.55 8.53 7.68 2cipA1 ASN 155 HA -0.07 0.29 0.94 -0.75 4.76 5.17 2cipA1 ASN 155 HB2 0.15 0.15 -0.37 -0.04 2.88 2.77 2cipA1 ASN 155 HB3 0.14 -0.10 -0.03 -0.04 2.79 2.75 2cipA1 ASN 155 HD21 0.19 -0.08 -0.33 -0.04 7.03 6.76 2cipA1 ASN 155 HD22 0.13 0.07 -0.35 -0.04 7.74 7.56 2cipA1 VAL 156 H 0.00 0.71 0.37 -0.55 8.24 8.77 2cipA1 VAL 156 HA 0.05 -0.01 0.72 -0.75 4.13 4.14 2cipA1 VAL 156 HB 0.30 0.09 0.09 -0.04 2.12 2.57 2cipA1 VAL 156 HG13 0.18 -0.01 -0.01 -0.04 0.97 1.09 2cipA1 VAL 156 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 2cipA1 ASN 157 H 0.10 -0.00 0.06 -0.55 8.53 8.14 2cipA1 ASN 157 HA 0.19 0.09 0.85 -0.75 4.76 5.14 2cipA1 ASN 157 HB2 0.21 -0.11 0.08 -0.04 2.88 3.02 2cipA1 ASN 157 HB3 0.14 0.23 -0.04 -0.04 2.79 3.08 2cipA1 ASN 157 HD21 0.30 -0.01 -0.00 -0.04 7.03 7.27 2cipA1 ASN 157 HD22 0.34 -0.04 0.06 -0.04 7.74 8.06 2cipA1 CYS 158 H 0.06 0.46 0.34 -0.55 8.50 8.81 2cipA1 CYS 158 HA 0.01 -0.01 0.30 -0.75 4.58 4.12 2cipA1 CYS 158 HB2 -0.28 0.34 0.13 -0.04 2.97 3.11 2cipA1 CYS 158 HB3 -0.50 -0.01 0.08 -0.04 2.97 2.50 2cipA1 ASP 159 H 0.15 0.04 -0.24 -0.55 8.40 7.80 2cipA1 ASP 159 HA 0.13 0.16 0.86 -0.75 4.63 5.03 2cipA1 ASP 159 HB2 0.11 -0.09 -0.06 -0.04 2.71 2.63 2cipA1 ASP 159 HB3 0.05 0.13 -0.10 -0.04 2.70 2.74 2cipA1 ASN 160 H -0.09 0.14 0.08 -0.55 8.53 8.11 2cipA1 ASN 160 HA -0.12 0.24 0.68 -0.75 4.76 4.80 2cipA1 ASN 160 HB2 -0.16 -0.01 0.10 -0.04 2.88 2.76 2cipA1 ASN 160 HB3 -0.17 0.08 -0.15 -0.04 2.79 2.51 2cipA1 ASN 160 HD21 -1.04 -0.14 0.00 -0.04 7.03 5.81 2cipA1 ASN 160 HD22 -0.39 0.06 0.03 -0.04 7.74 7.39 2cipA1 VAL 161 H -0.14 0.69 0.35 -0.55 8.24 8.58 2cipA1 VAL 161 HA -0.03 0.16 0.90 -0.75 4.13 4.41 2cipA1 VAL 161 HB 0.04 -0.21 0.16 -0.04 2.12 2.06 2cipA1 VAL 161 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 2cipA1 VAL 161 HG23 0.20 0.06 -0.27 -0.04 0.95 0.90 2cipA1 GLY 162 H -0.06 0.12 0.05 -0.55 8.43 8.00 2cipA1 GLY 162 HA2 -0.08 0.02 0.34 -0.51 4.01 3.78 2cipA1 GLY 162 HA3 -0.12 0.21 0.66 -0.51 4.01 4.25 2cipA1 ASN 163 H -0.09 0.19 0.14 -0.55 8.53 8.23 2cipA1 ASN 163 HA -0.07 0.00 0.34 -0.75 4.76 4.28 2cipA1 ASN 163 HB2 -0.07 0.08 0.11 -0.04 2.88 2.96 2cipA1 ASN 163 HB3 -0.06 0.02 0.05 -0.04 2.79 2.77 2cipA1 ASN 163 HD21 -0.05 0.02 0.00 -0.04 7.03 6.97 2cipA1 ASN 163 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.63 2cipA1 GLY 164 H -0.07 0.13 0.17 -0.55 8.43 8.11 2cipA1 GLY 164 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.74 2cipA1 GLY 164 HA3 -0.07 0.13 0.23 -0.51 4.01 3.80 2cipA1 THR 165 H -0.11 0.23 -0.28 -0.55 8.28 7.57 2cipA1 THR 165 HA -0.16 0.04 0.44 -0.75 4.39 3.96 2cipA1 THR 165 HB -0.20 -0.03 0.08 -0.04 4.32 4.13 2cipA1 THR 165 HG23 -0.22 0.08 -0.35 -0.04 1.22 0.70 2cipA1 SER 166 H -0.11 0.28 0.27 -0.55 8.46 8.36 2cipA1 SER 166 HA -0.22 0.16 0.56 -0.75 4.49 4.24 2cipA1 SER 166 HB2 -0.03 -0.04 0.14 -0.04 3.95 3.98 2cipA1 SER 166 HB3 -0.05 0.23 -0.17 -0.04 3.93 3.90 2cipA1 TYR 167 H -0.12 0.21 0.16 -0.55 8.29 7.99 2cipA1 TYR 167 HA 0.16 0.10 0.41 -0.75 4.56 4.48 2cipA1 TYR 167 HB2 0.04 0.02 0.10 -0.04 3.06 3.17 2cipA1 TYR 167 HB3 0.08 0.07 0.02 -0.04 2.98 3.11 2cipA1 TYR 167 HD2 0.05 0.01 -0.01 -0.04 7.15 7.16 2cipA1 TYR 167 HE2 0.03 0.11 -0.20 -0.04 6.85 6.75 2cipA1 LEU 168 H 0.13 -0.01 -0.07 -0.55 8.37 7.87 2cipA1 LEU 168 HA 0.04 0.27 0.94 -0.75 4.35 4.84 2cipA1 LEU 168 HB2 0.02 0.01 -0.02 -0.04 1.64 1.61 2cipA1 LEU 168 HB3 -0.06 0.06 0.08 -0.04 1.64 1.68 2cipA1 LEU 168 HG 0.08 -0.15 -0.32 -0.04 1.64 1.21 2cipA1 LEU 168 HD13 -0.09 0.06 -0.07 -0.04 0.93 0.79 2cipA1 LEU 168 HD23 -0.20 0.07 -0.15 -0.04 0.89 0.58 2cipA1 GLY 169 H 0.13 -0.01 -0.10 -0.55 8.43 7.89 2cipA1 GLY 169 HA2 0.04 0.13 0.39 -0.51 4.01 4.07 2cipA1 GLY 169 HA3 0.07 0.04 0.29 -0.51 4.01 3.91 2cipA1 HIS 170 H 0.32 0.06 -0.40 -0.55 8.41 7.84 2cipA1 HIS 170 HA 0.04 0.21 0.70 -0.75 4.63 4.83 2cipA1 HIS 170 HB2 -0.40 0.01 0.11 -0.04 3.26 2.94 2cipA1 HIS 170 HB3 -0.15 -0.06 -0.04 -0.04 3.20 2.90 2cipA1 HIS 170 HD2 -0.84 0.03 -0.00 -0.04 6.97 6.11 2cipA1 HIS 170 HE1 0.09 0.10 0.07 -0.04 7.75 7.97 2cipA1 TYR 171 H -0.04 0.40 -0.45 -0.55 8.29 7.64 2cipA1 TYR 171 HA -0.87 0.08 0.39 -0.75 4.56 3.41 2cipA1 TYR 171 HB2 -0.52 -0.04 0.11 -0.04 3.06 2.57 2cipA1 TYR 171 HB3 -0.29 0.10 0.13 -0.04 2.98 2.87 2cipA1 TYR 171 HD2 -1.40 0.03 -0.05 -0.04 7.15 5.69 2cipA1 TYR 171 HE2 -0.33 -0.02 -0.10 -0.04 6.85 6.36 2cipA1 PRO 172 HA -0.32 0.12 0.48 -0.51 4.44 4.21 2cipA1 PRO 172 HB2 -0.46 0.03 0.06 -0.04 2.28 1.88 2cipA1 PRO 172 HB3 -0.38 -0.00 0.13 -0.04 2.02 1.72 2cipA1 PRO 172 HG2 -0.84 0.09 -0.10 -0.04 2.03 1.15 2cipA1 PRO 172 HG3 -1.85 0.02 0.02 -0.04 2.03 0.18 2cipA1 PRO 172 HD2 -1.28 0.01 0.17 -0.04 3.68 2.53 2cipA1 PRO 172 HD3 -0.38 0.25 0.27 -0.04 3.65 3.74 2cipA1 GLY 173 H -1.77 0.02 -0.36 -0.55 8.43 5.77 2cipA1 GLY 173 HA2 -0.18 0.01 0.27 -0.51 4.01 3.61 2cipA1 GLY 173 HA3 -0.10 0.21 0.64 -0.51 4.01 4.25 2cipA1 ASP 174 H 0.06 0.18 0.12 -0.55 8.40 8.20 2cipA1 ASP 174 HA 0.07 0.10 0.29 -0.75 4.63 4.33 2cipA1 ASP 174 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 2cipA1 ASP 174 HB3 0.00 0.12 0.03 -0.04 2.70 2.81 2cipA1 ASN 175 H -0.05 0.02 -0.32 -0.55 8.53 7.63 2cipA1 ASN 175 HA -0.15 0.15 0.51 -0.75 4.76 4.52 2cipA1 ASN 175 HB2 -0.30 -0.00 -0.00 -0.04 2.88 2.54 2cipA1 ASN 175 HB3 -0.44 0.04 0.09 -0.04 2.79 2.44 2cipA1 ASN 175 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.94 2cipA1 ASN 175 HD22 -0.07 0.02 0.00 -0.04 7.74 7.65 2cipA1 TYR 176 H -0.01 0.46 -0.50 -0.55 8.29 7.69 2cipA1 TYR 176 HA -0.06 0.17 0.77 -0.75 4.56 4.69 2cipA1 TYR 176 HB2 -0.19 0.08 -0.16 -0.04 3.06 2.75 2cipA1 TYR 176 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.89 2cipA1 TYR 176 HD2 -0.15 0.00 -0.05 -0.04 7.15 6.92 2cipA1 TYR 176 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.71 2cipA1 VAL 177 H 0.04 0.45 -0.13 -0.55 8.24 8.06 2cipA1 VAL 177 HA 0.33 0.10 0.84 -0.75 4.13 4.64 2cipA1 VAL 177 HB 0.06 -0.01 -0.07 -0.04 2.12 2.06 2cipA1 VAL 177 HG13 0.22 -0.01 -0.28 -0.04 0.97 0.87 2cipA1 VAL 177 HG23 -0.19 -0.01 -0.30 -0.04 0.95 0.40 2cipA1 ASP 178 H 0.20 0.54 0.39 -0.55 8.40 8.98 2cipA1 ASP 178 HA -0.15 0.21 0.95 -0.75 4.63 4.89 2cipA1 ASP 178 HB2 -0.09 -0.04 0.11 -0.04 2.71 2.65 2cipA1 ASP 178 HB3 -0.48 0.02 0.04 -0.04 2.70 2.24 2cipA1 TYR 179 H 0.12 0.47 0.39 -0.55 8.29 8.72 2cipA1 TYR 179 HA -0.05 0.30 0.85 -0.75 4.56 4.91 2cipA1 TYR 179 HB2 -0.17 -0.13 -0.04 -0.04 3.06 2.68 2cipA1 TYR 179 HB3 -0.14 0.11 -0.00 -0.04 2.98 2.90 2cipA1 TYR 179 HD2 -0.40 -0.01 -0.21 -0.04 7.15 6.49 2cipA1 TYR 179 HE2 -0.55 -0.01 -0.11 -0.04 6.85 6.14 2cipA1 THR 180 H 0.15 0.57 0.15 -0.55 8.28 8.60 2cipA1 THR 180 HA 0.34 0.00 0.93 -0.75 4.39 4.90 2cipA1 THR 180 HB 0.19 0.00 -0.03 -0.04 4.32 4.44 2cipA1 THR 180 HG23 0.08 -0.03 -0.21 -0.04 1.22 1.02 2cipA1 SER 181 H 0.16 0.24 0.22 -0.55 8.46 8.53 2cipA1 SER 181 HA 0.10 0.20 0.84 -0.75 4.49 4.87 2cipA1 SER 181 HB2 0.09 -0.06 0.08 -0.04 3.95 4.02 2cipA1 SER 181 HB3 0.10 0.09 -0.29 -0.04 3.93 3.79 2cipA1 ILE 182 H 0.10 0.55 0.44 -0.55 8.25 8.79 2cipA1 ILE 182 HA 0.13 0.35 1.01 -0.75 4.18 4.91 2cipA1 ILE 182 HB 0.25 -0.04 0.01 -0.04 1.89 2.07 2cipA1 ILE 182 HG12 0.09 0.07 -0.24 -0.04 1.49 1.37 2cipA1 ILE 182 HG13 0.13 -0.06 -0.37 -0.04 1.21 0.86 2cipA1 ILE 182 HG23 0.20 0.02 -0.12 -0.04 0.93 0.99 2cipA1 ILE 182 HD13 0.23 0.00 -0.18 -0.04 0.88 0.89 2cipA1 ASP 183 H 0.17 0.47 0.40 -0.55 8.40 8.89 2cipA1 ASP 183 HA 0.15 0.29 1.06 -0.75 4.63 5.37 2cipA1 ASP 183 HB2 0.22 -0.10 0.11 -0.04 2.71 2.89 2cipA1 ASP 183 HB3 0.12 0.03 0.02 -0.04 2.70 2.83 2cipA1 GLY 184 H -0.18 0.72 0.35 -0.55 8.43 8.78 2cipA1 GLY 184 HA2 -0.15 -0.02 0.46 -0.51 4.01 3.80 2cipA1 GLY 184 HA3 -0.62 0.07 0.39 -0.51 4.01 3.34 2cipA1 TYR 185 H -0.07 0.23 0.19 -0.55 8.29 8.09 2cipA1 TYR 185 HA -0.48 0.22 1.05 -0.75 4.56 4.60 2cipA1 TYR 185 HB2 -1.48 -0.02 -0.07 -0.04 3.06 1.44 2cipA1 TYR 185 HB3 -1.45 0.07 -0.23 -0.04 2.98 1.32 2cipA1 TYR 185 HD2 -1.45 -0.01 -0.18 -0.04 7.15 5.47 2cipA1 TYR 185 HE2 -1.03 0.03 -0.17 -0.04 6.85 5.64 2cipA1 ASN 186 H -0.41 0.54 0.33 -0.55 8.53 8.44 2cipA1 ASN 186 HA -0.10 0.16 0.93 -0.75 4.76 5.00 2cipA1 ASN 186 HB2 -0.22 0.17 0.17 -0.04 2.88 2.96 2cipA1 ASN 186 HB3 -1.23 -0.02 0.32 -0.04 2.79 1.82 2cipA1 ASN 186 HD21 -4.20 -0.01 -0.14 -0.04 7.03 2.64 2cipA1 ASN 186 HD22 -2.21 0.03 -0.02 -0.04 7.74 5.50 2cipA1 TRP 187 H 0.28 0.32 0.02 -0.55 7.97 8.04 2cipA1 TRP 187 HA 0.21 0.04 0.30 -0.75 4.62 4.42 2cipA1 TRP 187 HB2 0.01 0.13 -0.02 -0.04 3.23 3.31 2cipA1 TRP 187 HB3 0.02 -0.01 -0.04 -0.04 3.23 3.15 2cipA1 TRP 187 HD1 -0.00 0.11 0.04 -0.04 7.22 7.33 2cipA1 TRP 187 HE1 -0.05 -0.05 0.01 -0.04 10.20 10.08 2cipA1 TRP 187 HE3 0.04 0.01 -0.11 -0.04 7.59 7.48 2cipA1 TRP 187 HZ2 -0.39 -0.02 -0.06 -0.04 7.44 6.93 2cipA1 TRP 187 HZ3 0.01 0.01 -0.09 -0.04 7.13 7.02 2cipA1 TRP 187 HH2 -0.29 -0.00 -0.06 -0.04 7.19 6.79 2cipA1 GLY 188 H -0.08 -0.07 -0.42 -0.55 8.43 7.32 2cipA1 GLY 188 HA2 0.41 -0.08 0.07 -0.51 4.01 3.89 2cipA1 GLY 188 HA3 0.34 0.24 0.37 -0.51 4.01 4.45 2cipA1 THR 189 H 0.23 0.36 0.10 -0.55 8.28 8.42 2cipA1 THR 189 HA 0.12 0.45 0.48 -0.75 4.39 4.68 2cipA1 THR 189 HB 0.07 0.08 0.16 -0.04 4.32 4.59 2cipA1 THR 189 HG23 0.13 -0.00 0.02 -0.04 1.22 1.32 2cipA1 THR 190 H 0.14 0.42 -0.51 -0.55 8.28 7.77 2cipA1 THR 190 HA 0.03 0.09 0.25 -0.75 4.39 4.00 2cipA1 THR 190 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2cipA1 THR 190 HG23 -0.04 -0.04 0.02 -0.04 1.22 1.13 2cipA1 GLN 191 H 0.04 0.17 -0.45 -0.55 8.47 7.69 2cipA1 GLN 191 HA -0.05 0.22 0.64 -0.75 4.36 4.42 2cipA1 GLN 191 HB2 -0.17 0.13 0.20 -0.04 2.15 2.27 2cipA1 GLN 191 HB3 -0.22 -0.00 0.07 -0.04 2.02 1.83 2cipA1 GLN 191 HG2 0.08 -0.07 -0.15 -0.04 2.40 2.22 2cipA1 GLN 191 HG3 -0.65 -0.04 -0.04 -0.04 2.39 1.61 2cipA1 GLN 191 HE21 0.17 0.04 -0.19 -0.04 6.97 6.95 2cipA1 GLN 191 HE22 0.22 -0.12 -0.39 -0.04 7.69 7.36 2cipA1 SER 195 HA -0.02 -0.11 0.29 -0.75 4.49 3.90 2cipA1 SER 195 HB2 0.06 -0.08 -0.01 -0.04 3.95 3.89 2cipA1 SER 195 HB3 -0.16 -0.06 0.11 -0.04 3.93 3.78 2cipA1 GLN 196 H 0.09 0.07 0.11 -0.55 8.47 8.20 2cipA1 GLN 196 HA 0.16 0.18 0.74 -0.75 4.36 4.69 2cipA1 GLN 196 HB2 0.16 0.00 0.04 -0.04 2.15 2.31 2cipA1 GLN 196 HB3 0.10 0.08 -0.08 -0.04 2.02 2.07 2cipA1 GLN 196 HG2 0.08 -0.03 0.00 -0.04 2.40 2.41 2cipA1 GLN 196 HG3 0.13 -0.05 -0.22 -0.04 2.39 2.21 2cipA1 GLN 196 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 2cipA1 GLN 196 HE22 0.08 -0.05 -0.04 -0.04 7.69 7.63 2cipA1 TRP 197 H 0.38 0.19 0.03 -0.55 7.97 8.03 2cipA1 TRP 197 HA 0.13 -0.13 0.49 -0.75 4.62 4.36 2cipA1 TRP 197 HB2 0.09 0.11 0.06 -0.04 3.23 3.45 2cipA1 TRP 197 HB3 0.12 0.04 0.07 -0.04 3.23 3.42 2cipA1 TRP 197 HD1 0.21 -0.03 -0.32 -0.04 7.22 7.04 2cipA1 TRP 197 HE1 0.42 -0.04 -0.17 -0.04 10.20 10.37 2cipA1 TRP 197 HE3 0.05 0.02 -0.31 -0.04 7.59 7.31 2cipA1 TRP 197 HZ2 0.27 0.04 -0.37 -0.04 7.44 7.33 2cipA1 TRP 197 HZ3 -0.00 0.02 -0.86 -0.04 7.13 6.25 2cipA1 TRP 197 HH2 0.03 0.07 -0.47 -0.04 7.19 6.78 2cipA1 GLN 198 H -0.36 0.12 0.22 -0.55 8.47 7.91 2cipA1 GLN 198 HA 0.20 0.00 0.84 -0.75 4.36 4.65 2cipA1 GLN 198 HB2 0.07 0.00 0.09 -0.04 2.15 2.28 2cipA1 GLN 198 HB3 0.12 -0.01 -0.09 -0.04 2.02 2.01 2cipA1 GLN 198 HG2 0.12 0.00 -0.07 -0.04 2.40 2.40 2cipA1 GLN 198 HG3 0.12 0.00 -0.40 -0.04 2.39 2.07 2cipA1 GLN 198 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2cipA1 GLN 198 HE22 0.07 0.00 -0.08 -0.04 7.69 7.64 2cipA1 SER 199 H 0.24 0.19 0.10 -0.55 8.46 8.45 2cipA1 SER 199 HA 0.33 0.17 0.52 -0.75 4.49 4.76 2cipA1 SER 199 HB2 0.07 0.01 0.11 -0.04 3.95 4.11 2cipA1 SER 199 HB3 0.22 0.15 0.10 -0.04 3.93 4.36 2cipA1 PHE 200 H -0.45 0.23 0.12 -0.55 8.34 7.69 2cipA1 PHE 200 HA 0.18 0.12 0.43 -0.75 4.62 4.61 2cipA1 PHE 200 HB2 -0.99 0.07 0.13 -0.04 3.15 2.31 2cipA1 PHE 200 HB3 -0.41 -0.01 0.08 -0.04 3.06 2.68 2cipA1 PHE 200 HD2 -0.22 -0.04 -0.21 -0.04 7.28 6.77 2cipA1 PHE 200 HE2 -1.60 0.04 -0.12 -0.04 7.38 5.66 2cipA1 PHE 200 HZ -1.22 0.07 -0.08 -0.04 7.32 6.05 2cipA1 ASP 201 H 0.16 0.12 -0.17 -0.55 8.40 7.96 2cipA1 ASP 201 HA 0.29 0.00 0.35 -0.75 4.63 4.52 2cipA1 ASP 201 HB2 0.13 -0.09 0.03 -0.04 2.71 2.75 2cipA1 ASP 201 HB3 0.14 0.08 -0.20 -0.04 2.70 2.68 2cipA1 GLN 202 H 0.12 0.02 -0.30 -0.55 8.47 7.76 2cipA1 GLN 202 HA 0.08 0.11 0.44 -0.75 4.36 4.24 2cipA1 GLN 202 HB2 0.13 -0.06 0.07 -0.04 2.15 2.25 2cipA1 GLN 202 HB3 0.09 0.10 -0.00 -0.04 2.02 2.17 2cipA1 GLN 202 HG2 0.10 0.11 0.03 -0.04 2.40 2.60 2cipA1 GLN 202 HG3 0.12 -0.10 0.03 -0.04 2.39 2.40 2cipA1 GLN 202 HE21 0.14 0.07 0.03 -0.04 6.97 7.16 2cipA1 GLN 202 HE22 0.11 0.05 0.02 -0.04 7.69 7.83 2cipA1 VAL 203 H 0.03 0.40 -0.34 -0.55 8.24 7.78 2cipA1 VAL 203 HA -0.11 0.09 0.52 -0.75 4.13 3.87 2cipA1 VAL 203 HB -0.22 0.08 0.07 -0.04 2.12 2.00 2cipA1 VAL 203 HG13 -0.86 -0.02 -0.21 -0.04 0.97 -0.16 2cipA1 VAL 203 HG23 0.08 0.02 -0.21 -0.04 0.95 0.80 2cipA1 PHE 204 H -0.09 0.43 -0.08 -0.55 8.34 8.05 2cipA1 PHE 204 HA -0.11 0.18 0.37 -0.75 4.62 4.30 2cipA1 PHE 204 HB2 -0.85 0.07 -0.00 -0.04 3.15 2.33 2cipA1 PHE 204 HB3 -0.24 -0.01 -0.02 -0.04 3.06 2.74 2cipA1 PHE 204 HD2 -0.89 0.05 -0.06 -0.04 7.28 6.34 2cipA1 PHE 204 HE2 -0.14 -0.03 -0.30 -0.04 7.38 6.87 2cipA1 PHE 204 HZ -0.17 0.16 0.04 -0.04 7.32 7.31 2cipA1 SER 205 H 0.12 0.53 -0.03 -0.55 8.46 8.53 2cipA1 SER 205 HA 0.24 0.00 0.13 -0.75 4.49 4.11 2cipA1 SER 205 HB2 0.16 0.00 0.12 -0.04 3.95 4.18 2cipA1 SER 205 HB3 0.10 0.00 0.08 -0.04 3.93 4.07 2cipA1 ARG 206 H 0.07 0.23 -0.12 -0.55 8.46 8.09 2cipA1 ARG 206 HA 0.06 0.10 0.38 -0.75 4.34 4.13 2cipA1 ARG 206 HB2 0.15 0.10 0.13 -0.04 1.90 2.24 2cipA1 ARG 206 HB3 0.22 0.02 0.05 -0.04 1.80 2.04 2cipA1 ARG 206 HG2 0.09 0.03 0.04 -0.04 1.67 1.79 2cipA1 ARG 206 HG3 0.08 -0.08 0.05 -0.04 1.67 1.67 2cipA1 ARG 206 HD2 0.12 0.00 0.05 -0.04 3.22 3.36 2cipA1 ARG 206 HD3 0.07 0.01 0.03 -0.04 3.22 3.29 2cipA1 ALA 207 H -0.08 0.18 -0.11 -0.55 8.40 7.84 2cipA1 ALA 207 HA -1.24 0.03 0.45 -0.75 4.34 2.83 2cipA1 ALA 207 HB3 -0.21 0.05 0.04 -0.04 1.41 1.26 2cipA1 TYR 208 H 0.17 0.51 -0.18 -0.55 8.29 8.24 2cipA1 TYR 208 HA 0.01 0.02 0.38 -0.75 4.56 4.22 2cipA1 TYR 208 HB2 0.28 -0.02 0.02 -0.04 3.06 3.30 2cipA1 TYR 208 HB3 0.06 0.04 0.08 -0.04 2.98 3.12 2cipA1 TYR 208 HD2 -0.01 0.00 -0.13 -0.04 7.15 6.97 2cipA1 TYR 208 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.71 2cipA1 GLN 209 H 0.06 0.55 -0.11 -0.55 8.47 8.42 2cipA1 GLN 209 HA -0.11 0.04 0.40 -0.75 4.36 3.93 2cipA1 GLN 209 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 2cipA1 GLN 209 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.97 2cipA1 GLN 209 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2cipA1 GLN 209 HG3 0.08 0.12 0.12 -0.04 2.39 2.67 2cipA1 GLN 209 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.90 2cipA1 GLN 209 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2cipA1 ALA 210 H -0.14 0.37 -0.25 -0.55 8.40 7.83 2cipA1 ALA 210 HA -0.06 0.05 0.48 -0.75 4.34 4.07 2cipA1 ALA 210 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2cipA1 LEU 211 H -0.18 0.55 -0.03 -0.55 8.37 8.16 2cipA1 LEU 211 HA -0.15 0.02 0.37 -0.75 4.35 3.84 2cipA1 LEU 211 HB2 -0.13 0.05 0.02 -0.04 1.64 1.54 2cipA1 LEU 211 HB3 -0.06 -0.00 -0.02 -0.04 1.64 1.51 2cipA1 LEU 211 HG -0.06 0.12 -0.00 -0.04 1.64 1.66 2cipA1 LEU 211 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 2cipA1 LEU 211 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 2cipA1 ALA 212 H -0.34 0.54 -0.31 -0.55 8.40 7.74 2cipA1 ALA 212 HA -0.29 0.08 0.45 -0.75 4.34 3.82 2cipA1 ALA 212 HB3 -0.47 0.00 0.05 -0.04 1.41 0.96 2cipA1 SER 213 H -0.16 0.33 -0.56 -0.55 8.46 7.53 2cipA1 SER 213 HA -0.10 0.08 0.55 -0.75 4.49 4.26 2cipA1 SER 213 HB2 -0.08 -0.09 0.12 -0.04 3.95 3.87 2cipA1 SER 213 HB3 -0.09 0.01 0.10 -0.04 3.93 3.91 2cipA1 ILE 214 H -0.16 0.53 -0.41 -0.55 8.25 7.67 2cipA1 ILE 214 HA -0.13 0.06 0.79 -0.75 4.18 4.14 2cipA1 ILE 214 HB -0.20 0.18 0.12 -0.04 1.89 1.95 2cipA1 ILE 214 HG12 -0.45 -0.03 -0.08 -0.04 1.49 0.90 2cipA1 ILE 214 HG13 -0.30 -0.01 -0.31 -0.04 1.21 0.54 2cipA1 ILE 214 HG23 -0.14 -0.04 -0.22 -0.04 0.93 0.49 2cipA1 ILE 214 HD13 -0.88 -0.03 -0.07 -0.04 0.88 -0.14 2cipA1 ASN 215 H -0.06 0.11 0.02 -0.55 8.53 8.05 2cipA1 ASN 215 HA -0.05 0.19 0.60 -0.75 4.76 4.75 2cipA1 ASN 215 HB2 -0.04 0.00 0.04 -0.04 2.88 2.84 2cipA1 ASN 215 HB3 -0.03 -0.04 0.18 -0.04 2.79 2.86 2cipA1 ASN 215 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 2cipA1 ASN 215 HD22 -0.02 -0.04 0.06 -0.04 7.74 7.70 2cipA1 LYS 216 H -0.05 0.63 -0.20 -0.55 8.42 8.26 2cipA1 LYS 216 HA -0.06 0.21 0.61 -0.75 4.32 4.33 2cipA1 LYS 216 HB2 0.01 -0.13 -0.17 -0.04 1.87 1.54 2cipA1 LYS 216 HB3 -0.04 0.11 -0.17 -0.04 1.79 1.65 2cipA1 LYS 216 HG2 -0.00 -0.16 -0.56 -0.04 1.46 0.70 2cipA1 LYS 216 HG3 0.07 -0.13 -0.30 -0.04 1.46 1.05 2cipA1 LYS 216 HD2 -0.07 0.03 -0.17 -0.04 1.69 1.44 2cipA1 LYS 216 HD3 -0.07 0.13 0.16 -0.04 1.68 1.86 2cipA1 LYS 216 HE2 -0.01 -0.13 0.00 -0.04 2.99 2.82 2cipA1 LYS 216 HE3 0.03 -0.12 0.07 -0.04 2.99 2.92 2cipA1 PRO 217 HA 0.06 0.17 0.62 -0.51 4.44 4.78 2cipA1 PRO 217 HB2 0.27 -0.05 -0.02 -0.04 2.28 2.44 2cipA1 PRO 217 HB3 0.12 0.08 0.11 -0.04 2.02 2.29 2cipA1 PRO 217 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 2cipA1 PRO 217 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2cipA1 PRO 217 HD2 -0.26 0.29 0.35 -0.04 3.68 4.02 2cipA1 PRO 217 HD3 -0.12 0.14 0.22 -0.04 3.65 3.86 2cipA1 ILE 218 H 0.11 0.60 0.33 -0.55 8.25 8.73 2cipA1 ILE 218 HA 0.11 0.23 0.74 -0.75 4.18 4.51 2cipA1 ILE 218 HB 0.17 -0.02 -0.20 -0.04 1.89 1.80 2cipA1 ILE 218 HG12 0.05 -0.06 -0.27 -0.04 1.49 1.17 2cipA1 ILE 218 HG13 0.05 0.18 -0.20 -0.04 1.21 1.19 2cipA1 ILE 218 HG23 0.15 -0.05 -0.32 -0.04 0.93 0.66 2cipA1 ILE 218 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.52 2cipA1 ILE 219 H 0.08 0.60 0.40 -0.55 8.25 8.78 2cipA1 ILE 219 HA 0.04 0.15 0.90 -0.75 4.18 4.52 2cipA1 ILE 219 HB 0.04 -0.04 0.07 -0.04 1.89 1.92 2cipA1 ILE 219 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.25 2cipA1 ILE 219 HG13 -0.10 0.03 -0.29 -0.04 1.21 0.80 2cipA1 ILE 219 HG23 0.09 -0.03 -0.44 -0.04 0.93 0.51 2cipA1 ILE 219 HD13 -0.47 0.00 -0.18 -0.04 0.88 0.18 2cipA1 ILE 220 H -0.06 0.72 0.23 -0.55 8.25 8.60 2cipA1 ILE 220 HA -0.09 0.13 0.89 -0.75 4.18 4.35 2cipA1 ILE 220 HB -0.40 -0.05 0.29 -0.04 1.89 1.69 2cipA1 ILE 220 HG12 -0.25 0.12 0.03 -0.04 1.49 1.35 2cipA1 ILE 220 HG13 -0.58 -0.04 -0.00 -0.04 1.21 0.54 2cipA1 ILE 220 HG23 -0.71 -0.02 -0.13 -0.04 0.93 0.04 2cipA1 ILE 220 HD13 -0.39 -0.01 -0.09 -0.04 0.88 0.35 2cipA1 ALA 221 H 0.07 0.36 0.06 -0.55 8.40 8.35 2cipA1 ALA 221 HA 0.05 0.12 0.33 -0.75 4.34 4.08 2cipA1 ALA 221 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.28 2cipA1 GLN 222 H 0.13 0.23 0.04 -0.55 8.47 8.33 2cipA1 GLN 222 HA 0.27 0.29 0.59 -0.75 4.36 4.76 2cipA1 GLN 222 HB2 0.03 -0.17 0.07 -0.04 2.15 2.04 2cipA1 GLN 222 HB3 -0.07 -0.01 -0.06 -0.04 2.02 1.83 2cipA1 GLN 222 HG2 0.61 0.12 -0.09 -0.04 2.40 2.99 2cipA1 GLN 222 HG3 0.35 -0.05 -0.52 -0.04 2.39 2.12 2cipA1 GLN 222 HE21 0.18 -0.02 -0.12 -0.04 6.97 6.97 2cipA1 GLN 222 HE22 -0.12 0.01 -0.12 -0.04 7.69 7.42 2cipA1 PHE 223 H 0.05 0.40 0.21 -0.55 8.34 8.45 2cipA1 PHE 223 HA -0.82 0.31 0.51 -0.75 4.62 3.87 2cipA1 PHE 223 HB2 0.08 0.02 0.20 -0.04 3.15 3.41 2cipA1 PHE 223 HB3 -0.01 0.02 -0.09 -0.04 3.06 2.94 2cipA1 PHE 223 HD2 0.29 0.06 -0.22 -0.04 7.28 7.37 2cipA1 PHE 223 HE2 0.24 -0.02 -0.30 -0.04 7.38 7.27 2cipA1 PHE 223 HZ -0.08 0.08 -0.13 -0.04 7.32 7.15 2cipA1 ALA 224 H -0.75 0.39 0.38 -0.55 8.40 7.87 2cipA1 ALA 224 HA -2.59 0.10 0.37 -0.75 4.34 1.47 2cipA1 ALA 224 HB3 -0.70 0.06 0.13 -0.04 1.41 0.86 2cipA1 SER 225 H -0.06 0.39 0.22 -0.55 8.46 8.45 2cipA1 SER 225 HA -0.58 0.13 0.96 -0.75 4.49 4.24 2cipA1 SER 225 HB2 -2.50 -0.07 -0.06 -0.04 3.95 1.28 2cipA1 SER 225 HB3 -0.29 0.01 0.03 -0.04 3.93 3.64 2cipA1 ALA 226 H -0.18 0.57 0.15 -0.55 8.40 8.39 2cipA1 ALA 226 HA -0.18 0.11 0.53 -0.75 4.34 4.05 2cipA1 ALA 226 HB3 -0.09 -0.03 -0.13 -0.04 1.41 1.12 2cipA1 GLU 227 H 0.01 0.14 0.14 -0.55 8.60 8.34 2cipA1 GLU 227 HA 0.23 0.04 0.73 -0.75 4.29 4.53 2cipA1 GLU 227 HB2 0.04 0.00 0.14 -0.04 2.09 2.22 2cipA1 GLU 227 HB3 0.07 0.01 0.00 -0.04 1.99 2.03 2cipA1 GLU 227 HG2 0.08 0.09 -0.00 -0.04 2.34 2.46 2cipA1 GLU 227 HG3 0.04 0.12 -0.00 -0.04 2.34 2.45 2cipA1 ILE 228 H 0.13 0.07 -0.02 -0.55 8.25 7.88 2cipA1 ILE 228 HA 0.06 0.15 0.61 -0.75 4.18 4.24 2cipA1 ILE 228 HB 0.06 0.01 0.06 -0.04 1.89 1.98 2cipA1 ILE 228 HG12 0.03 -0.15 -0.02 -0.04 1.49 1.31 2cipA1 ILE 228 HG13 0.01 0.10 0.01 -0.04 1.21 1.28 2cipA1 ILE 228 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 2cipA1 ILE 228 HD13 0.02 0.04 -0.08 -0.04 0.88 0.82 2cipA1 GLY 229 H -0.03 0.21 0.22 -0.55 8.43 8.28 2cipA1 GLY 229 HA2 0.01 0.10 0.33 -0.51 4.01 3.95 2cipA1 GLY 229 HA3 0.26 0.04 0.83 -0.51 4.01 4.63 2cipA1 GLY 230 H -0.46 0.32 0.11 -0.55 8.43 7.85 2cipA1 GLY 230 HA2 -0.80 0.10 0.41 -0.51 4.01 3.22 2cipA1 GLY 230 HA3 -2.82 0.02 0.18 -0.51 4.01 0.89 2cipA1 ASN 231 H -0.41 0.18 0.06 -0.55 8.53 7.82 2cipA1 ASN 231 HA 0.00 0.20 0.80 -0.75 4.76 5.00 2cipA1 ASN 231 HB2 -0.04 0.13 0.05 -0.04 2.88 2.98 2cipA1 ASN 231 HB3 0.09 -0.02 0.19 -0.04 2.79 3.01 2cipA1 ASN 231 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 2cipA1 ASN 231 HD22 0.03 0.11 0.02 -0.04 7.74 7.86 2cipA1 LYS 232 H 0.25 0.31 0.18 -0.55 8.42 8.61 2cipA1 LYS 232 HA 0.62 0.08 0.29 -0.75 4.32 4.56 2cipA1 LYS 232 HB2 0.37 0.29 0.08 -0.04 1.87 2.58 2cipA1 LYS 232 HB3 0.25 -0.08 0.11 -0.04 1.79 2.03 2cipA1 LYS 232 HG2 0.29 -0.06 -0.21 -0.04 1.46 1.44 2cipA1 LYS 232 HG3 0.28 -0.05 -0.05 -0.04 1.46 1.60 2cipA1 LYS 232 HD2 0.18 0.12 -0.57 -0.04 1.69 1.37 2cipA1 LYS 232 HD3 0.18 -0.12 -0.14 -0.04 1.68 1.56 2cipA1 LYS 232 HE2 0.26 -0.07 -0.07 -0.04 2.99 3.08 2cipA1 LYS 232 HE3 0.49 -0.14 -0.01 -0.04 2.99 3.29 2cipA1 ALA 233 H 0.21 0.10 -0.10 -0.55 8.40 8.07 2cipA1 ALA 233 HA 0.21 0.16 0.43 -0.75 4.34 4.38 2cipA1 ALA 233 HB3 0.12 0.01 -0.08 -0.04 1.41 1.42 2cipA1 ARG 234 H 0.23 0.09 -0.28 -0.55 8.46 7.95 2cipA1 ARG 234 HA 0.17 0.00 0.34 -0.75 4.34 4.09 2cipA1 ARG 234 HB2 0.14 0.02 0.07 -0.04 1.90 2.09 2cipA1 ARG 234 HB3 0.22 0.00 0.08 -0.04 1.80 2.06 2cipA1 ARG 234 HG2 0.17 0.00 -0.13 -0.04 1.67 1.68 2cipA1 ARG 234 HG3 0.12 0.02 0.06 -0.04 1.67 1.83 2cipA1 ARG 234 HD2 0.09 0.04 -0.01 -0.04 3.22 3.30 2cipA1 ARG 234 HD3 0.09 0.03 0.01 -0.04 3.22 3.30 2cipA1 TRP 235 H 0.59 0.44 -0.21 -0.55 7.97 8.25 2cipA1 TRP 235 HA 0.30 -0.03 0.39 -0.75 4.62 4.52 2cipA1 TRP 235 HB2 0.62 0.06 0.06 -0.04 3.23 3.93 2cipA1 TRP 235 HB3 0.37 0.18 0.12 -0.04 3.23 3.87 2cipA1 TRP 235 HD1 0.19 -0.02 -0.07 -0.04 7.22 7.28 2cipA1 TRP 235 HE1 -0.12 0.50 0.21 -0.04 10.20 10.75 2cipA1 TRP 235 HE3 0.42 0.11 -0.38 -0.04 7.59 7.70 2cipA1 TRP 235 HZ2 0.13 0.02 -0.15 -0.04 7.44 7.41 2cipA1 TRP 235 HZ3 0.49 0.06 -0.15 -0.04 7.13 7.49 2cipA1 TRP 235 HH2 0.43 0.05 -0.11 -0.04 7.19 7.51 2cipA1 ILE 236 H 0.59 0.59 -0.15 -0.55 8.25 8.74 2cipA1 ILE 236 HA 0.65 -0.00 0.45 -0.75 4.18 4.52 2cipA1 ILE 236 HB 0.32 0.11 0.16 -0.04 1.89 2.43 2cipA1 ILE 236 HG12 0.67 -0.03 0.02 -0.04 1.49 2.11 2cipA1 ILE 236 HG13 0.74 0.03 0.06 -0.04 1.21 1.99 2cipA1 ILE 236 HG23 0.26 0.01 -0.21 -0.04 0.93 0.94 2cipA1 ILE 236 HD13 0.18 -0.02 -0.00 -0.04 0.88 1.00 2cipA1 THR 237 H 0.21 0.44 -0.08 -0.55 8.28 8.30 2cipA1 THR 237 HA 0.08 0.10 0.39 -0.75 4.39 4.21 2cipA1 THR 237 HB 0.10 -0.00 0.18 -0.04 4.32 4.57 2cipA1 THR 237 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 2cipA1 GLU 238 H 0.08 0.62 -0.12 -0.55 8.60 8.63 2cipA1 GLU 238 HA -0.02 0.05 0.42 -0.75 4.29 3.98 2cipA1 GLU 238 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 2cipA1 GLU 238 HB3 -0.04 -0.11 0.05 -0.04 1.99 1.85 2cipA1 GLU 238 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 2cipA1 GLU 238 HG3 0.08 0.12 0.07 -0.04 2.34 2.57 2cipA1 ALA 239 H -0.19 0.59 -0.18 -0.55 8.40 8.07 2cipA1 ALA 239 HA -0.67 -0.14 0.43 -0.75 4.34 3.20 2cipA1 ALA 239 HB3 -0.62 0.02 0.11 -0.04 1.41 0.89 2cipA1 TYR 240 H 0.08 0.57 -0.05 -0.55 8.29 8.33 2cipA1 TYR 240 HA -0.25 0.03 0.42 -0.75 4.56 4.00 2cipA1 TYR 240 HB2 -0.07 0.07 0.13 -0.04 3.06 3.15 2cipA1 TYR 240 HB3 -0.09 0.15 0.02 -0.04 2.98 3.02 2cipA1 TYR 240 HD2 0.01 0.12 0.02 -0.04 7.15 7.26 2cipA1 TYR 240 HE2 0.25 -0.01 -0.03 -0.04 6.85 7.02 2cipA1 ASN 241 H -0.03 0.48 -0.14 -0.55 8.53 8.29 2cipA1 ASN 241 HA -0.03 0.00 0.48 -0.75 4.76 4.46 2cipA1 ASN 241 HB2 -0.03 0.00 0.17 -0.04 2.88 2.98 2cipA1 ASN 241 HB3 -0.02 0.00 0.01 -0.04 2.79 2.74 2cipA1 ASN 241 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 2cipA1 ASN 241 HD22 0.01 -0.09 -0.05 -0.04 7.74 7.57 2cipA1 SER 242 H -0.20 0.69 -0.16 -0.55 8.46 8.25 2cipA1 SER 242 HA -0.02 0.01 0.37 -0.75 4.49 4.10 2cipA1 SER 242 HB2 -0.44 0.16 0.18 -0.04 3.95 3.80 2cipA1 SER 242 HB3 0.03 -0.09 -0.06 -0.04 3.93 3.77 2cipA1 ILE 243 H -0.52 0.60 -0.11 -0.55 8.25 7.67 2cipA1 ILE 243 HA -0.30 -0.05 0.36 -0.75 4.18 3.44 2cipA1 ILE 243 HB -0.40 0.13 0.15 -0.04 1.89 1.74 2cipA1 ILE 243 HG12 -0.79 -0.05 -0.01 -0.04 1.49 0.60 2cipA1 ILE 243 HG13 -1.51 0.01 0.03 -0.04 1.21 -0.30 2cipA1 ILE 243 HG23 -0.19 0.02 -0.17 -0.04 0.93 0.55 2cipA1 ILE 243 HD13 -0.99 -0.02 -0.11 -0.04 0.88 -0.28 2cipA1 ARG 244 H -0.10 0.45 -0.23 -0.55 8.46 8.03 2cipA1 ARG 244 HA -0.02 0.00 0.27 -0.75 4.34 3.84 2cipA1 ARG 244 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 2cipA1 ARG 244 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 2cipA1 ARG 244 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2cipA1 ARG 244 HG3 -0.01 0.16 0.09 -0.04 1.67 1.88 2cipA1 ARG 244 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2cipA1 ARG 244 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2cipA1 THR 245 H -0.02 0.38 -0.22 -0.55 8.28 7.87 2cipA1 THR 245 HA -0.00 0.15 0.53 -0.75 4.39 4.31 2cipA1 THR 245 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 2cipA1 THR 245 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2cipA1 SER 246 H 0.04 0.48 0.01 -0.55 8.46 8.44 2cipA1 SER 246 HA -0.06 0.00 0.89 -0.75 4.49 4.57 2cipA1 SER 246 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 2cipA1 SER 246 HB3 -0.14 0.00 0.08 -0.04 3.93 3.82 2cipA1 TYR 247 H 0.06 0.44 -0.01 -0.55 8.29 8.23 2cipA1 TYR 247 HA -0.67 0.13 0.84 -0.75 4.56 4.11 2cipA1 TYR 247 HB2 -0.25 0.11 0.25 -0.04 3.06 3.13 2cipA1 TYR 247 HB3 -0.40 -0.06 0.16 -0.04 2.98 2.64 2cipA1 TYR 247 HD2 -0.47 0.11 -0.22 -0.04 7.15 6.54 2cipA1 TYR 247 HE2 -0.00 -0.04 -0.22 -0.04 6.85 6.55 2cipA1 ASN 248 H 0.03 0.18 -0.26 -0.55 8.53 7.93 2cipA1 ASN 248 HA 0.05 0.20 0.14 -0.75 4.76 4.40 2cipA1 ASN 248 HB2 0.06 -0.01 -0.00 -0.04 2.88 2.89 2cipA1 ASN 248 HB3 0.04 0.07 0.05 -0.04 2.79 2.91 2cipA1 ASN 248 HD21 0.00 0.22 -0.27 -0.04 7.03 6.94 2cipA1 ASN 248 HD22 0.01 0.08 -0.07 -0.04 7.74 7.73 2cipA1 LYS 249 H 0.31 -0.04 -0.37 -0.55 8.42 7.77 2cipA1 LYS 249 HA 0.10 0.21 0.60 -0.75 4.32 4.47 2cipA1 LYS 249 HB2 0.20 -0.08 -0.01 -0.04 1.87 1.95 2cipA1 LYS 249 HB3 0.07 0.04 0.12 -0.04 1.79 1.97 2cipA1 LYS 249 HG2 0.04 0.06 -0.03 -0.04 1.46 1.48 2cipA1 LYS 249 HG3 0.10 -0.11 -0.06 -0.04 1.46 1.35 2cipA1 LYS 249 HD2 -0.04 0.04 0.02 -0.04 1.69 1.66 2cipA1 LYS 249 HD3 -0.14 -0.08 0.04 -0.04 1.68 1.45 2cipA1 LYS 249 HE2 -0.13 0.12 0.12 -0.04 2.99 3.06 2cipA1 LYS 249 HE3 -0.08 -0.12 -0.00 -0.04 2.99 2.75 2cipA1 VAL 250 H 0.18 0.45 -0.19 -0.55 8.24 8.13 2cipA1 VAL 250 HA 0.12 0.14 0.74 -0.75 4.13 4.38 2cipA1 VAL 250 HB 0.03 0.24 0.17 -0.04 2.12 2.51 2cipA1 VAL 250 HG13 -0.07 -0.04 -0.16 -0.04 0.97 0.67 2cipA1 VAL 250 HG23 0.15 -0.07 -0.09 -0.04 0.95 0.90 2cipA1 ILE 251 H 0.08 0.56 0.40 -0.55 8.25 8.74 2cipA1 ILE 251 HA 0.08 0.28 0.86 -0.75 4.18 4.64 2cipA1 ILE 251 HB 0.13 0.00 0.06 -0.04 1.89 2.04 2cipA1 ILE 251 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.47 2cipA1 ILE 251 HG13 0.08 0.08 0.02 -0.04 1.21 1.35 2cipA1 ILE 251 HG23 0.10 0.04 -0.09 -0.04 0.93 0.95 2cipA1 ILE 251 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 2cipA1 ALA 252 H 0.05 0.20 0.22 -0.55 8.40 8.32 2cipA1 ALA 252 HA 0.10 0.30 0.81 -0.75 4.34 4.79 2cipA1 ALA 252 HB3 0.17 -0.00 -0.16 -0.04 1.41 1.37 2cipA1 ALA 253 H 0.14 0.81 0.25 -0.55 8.40 9.05 2cipA1 ALA 253 HA -0.06 0.06 0.88 -0.75 4.34 4.47 2cipA1 ALA 253 HB3 0.07 0.01 0.02 -0.04 1.41 1.46 2cipA1 VAL 254 H 0.24 0.62 0.07 -0.55 8.24 8.63 2cipA1 VAL 254 HA 0.35 0.17 0.73 -0.75 4.13 4.62 2cipA1 VAL 254 HB 0.18 0.07 0.07 -0.04 2.12 2.41 2cipA1 VAL 254 HG13 0.20 -0.04 -0.28 -0.04 0.97 0.81 2cipA1 VAL 254 HG23 0.11 -0.01 -0.32 -0.04 0.95 0.69 2cipA1 TRP 255 H 0.63 0.55 0.22 -0.55 7.97 8.82 2cipA1 TRP 255 HA 0.03 0.13 0.56 -0.75 4.62 4.58 2cipA1 TRP 255 HB2 0.29 0.05 0.13 -0.04 3.23 3.67 2cipA1 TRP 255 HB3 0.17 -0.00 0.11 -0.04 3.23 3.47 2cipA1 TRP 255 HD1 0.19 -0.10 -0.43 -0.04 7.22 6.84 2cipA1 TRP 255 HE1 0.18 0.28 -0.04 -0.04 10.20 10.57 2cipA1 TRP 255 HE3 -0.55 0.03 -0.07 -0.04 7.59 6.96 2cipA1 TRP 255 HZ2 0.09 0.18 0.06 -0.04 7.44 7.72 2cipA1 TRP 255 HZ3 0.26 -0.03 -0.08 -0.04 7.13 7.24 2cipA1 TRP 255 HH2 0.23 -0.06 -0.02 -0.04 7.19 7.30 2cipA1 PHE 256 H -0.64 0.55 0.26 -0.55 8.34 7.95 2cipA1 PHE 256 HA 0.39 0.10 0.83 -0.75 4.62 5.19 2cipA1 PHE 256 HB2 -0.07 -0.06 0.02 -0.04 3.15 3.00 2cipA1 PHE 256 HB3 -0.32 -0.02 0.07 -0.04 3.06 2.75 2cipA1 PHE 256 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 2cipA1 PHE 256 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 2cipA1 PHE 256 HZ -0.13 0.01 -0.11 -0.04 7.32 7.05 2cipA1 HIS 257 H 0.29 0.70 0.09 -0.55 8.41 8.94 2cipA1 HIS 257 HA 0.48 0.04 0.43 -0.75 4.63 4.83 2cipA1 HIS 257 HB2 0.30 0.00 0.02 -0.04 3.26 3.54 2cipA1 HIS 257 HB3 -0.13 0.16 0.29 -0.04 3.20 3.48 2cipA1 HIS 257 HD2 -0.02 0.24 -0.06 -0.04 6.97 7.09 2cipA1 HIS 257 HE1 0.03 -0.08 -0.04 -0.04 7.75 7.62 2cipA1 GLU 258 H 0.24 0.33 0.02 -0.55 8.60 8.66 2cipA1 GLU 258 HA -0.09 0.17 0.62 -0.75 4.29 4.24 2cipA1 GLU 258 HB2 0.03 0.00 -0.46 -0.04 2.09 1.62 2cipA1 GLU 258 HB3 0.18 -0.07 -0.17 -0.04 1.99 1.88 2cipA1 GLU 258 HG2 0.13 0.07 -0.27 -0.04 2.34 2.23 2cipA1 GLU 258 HG3 0.07 0.13 0.10 -0.04 2.34 2.60 2cipA1 ASN 259 H -0.02 0.27 0.08 -0.55 8.53 8.31 2cipA1 ASN 259 HA -0.03 -0.03 0.88 -0.75 4.76 4.83 2cipA1 ASN 259 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 2cipA1 ASN 259 HB3 -0.02 0.07 0.21 -0.04 2.79 3.02 2cipA1 ASN 259 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 2cipA1 ASN 259 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2cipA1 LYS 260 H -0.06 0.46 0.02 -0.55 8.42 8.28 2cipA1 LYS 260 HA 0.07 0.22 0.74 -0.75 4.32 4.59 2cipA1 LYS 260 HB2 0.30 -0.03 -0.33 -0.04 1.87 1.77 2cipA1 LYS 260 HB3 0.42 -0.17 0.12 -0.04 1.79 2.12 2cipA1 LYS 260 HG2 0.16 0.01 -0.03 -0.04 1.46 1.56 2cipA1 LYS 260 HG3 0.14 0.08 -0.03 -0.04 1.46 1.61 2cipA1 LYS 260 HD2 0.29 0.01 -0.09 -0.04 1.69 1.86 2cipA1 LYS 260 HD3 0.39 -0.05 -0.05 -0.04 1.68 1.93 2cipA1 LYS 260 HE2 0.12 -0.00 -0.05 -0.04 2.99 3.02 2cipA1 LYS 260 HE3 0.11 0.05 -0.05 -0.04 2.99 3.06 2cipA1 GLU 261 H 0.19 0.08 0.11 -0.55 8.60 8.44 2cipA1 GLU 261 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2cipA1 GLU 261 HB2 0.19 -0.09 0.04 -0.04 2.09 2.19 2cipA1 GLU 261 HB3 0.18 0.06 -0.02 -0.04 1.99 2.18 2cipA1 GLU 261 HG2 0.23 0.02 -0.01 -0.04 2.34 2.54 2cipA1 GLU 261 HG3 0.11 0.05 0.01 -0.04 2.34 2.47 2cipA1 THR 262 H -0.84 0.06 -0.04 -0.55 8.28 6.92 2cipA1 THR 262 HA -0.31 0.25 0.27 -0.75 4.39 3.84 2cipA1 THR 262 HB -0.44 0.14 -0.02 -0.04 4.32 3.96 2cipA1 THR 262 HG23 -1.67 -0.01 -0.25 -0.04 1.22 -0.76 2cipA1 ASP 263 H -0.30 0.18 0.08 -0.55 8.40 7.82 2cipA1 ASP 263 HA -0.15 0.06 0.76 -0.75 4.63 4.54 2cipA1 ASP 263 HB2 -0.09 0.08 0.13 -0.04 2.71 2.78 2cipA1 ASP 263 HB3 -0.07 -0.01 0.26 -0.04 2.70 2.84 2cipA1 TRP 264 H -0.09 0.49 0.31 -0.55 7.97 8.13 2cipA1 TRP 264 HA 0.04 0.16 0.46 -0.75 4.62 4.53 2cipA1 TRP 264 HB2 0.17 0.04 0.20 -0.04 3.23 3.60 2cipA1 TRP 264 HB3 0.09 0.02 0.16 -0.04 3.23 3.46 2cipA1 TRP 264 HD1 0.24 0.09 0.06 -0.04 7.22 7.57 2cipA1 TRP 264 HE1 -0.26 -0.09 0.01 -0.04 10.20 9.81 2cipA1 TRP 264 HE3 -0.22 0.06 -0.46 -0.04 7.59 6.92 2cipA1 TRP 264 HZ2 -1.44 0.02 -0.12 -0.04 7.44 5.87 2cipA1 TRP 264 HZ3 -0.53 0.14 -0.32 -0.04 7.13 6.38 2cipA1 TRP 264 HH2 -1.69 -0.01 -0.23 -0.04 7.19 5.21 2cipA1 ARG 265 H 0.15 -0.02 -0.44 -0.55 8.46 7.60 2cipA1 ARG 265 HA 0.29 0.03 0.17 -0.75 4.34 4.07 2cipA1 ARG 265 HB2 0.01 0.02 -0.20 -0.04 1.90 1.69 2cipA1 ARG 265 HB3 -0.02 -0.09 -0.15 -0.04 1.80 1.50 2cipA1 ARG 265 HG2 -0.81 0.06 -0.33 -0.04 1.67 0.55 2cipA1 ARG 265 HG3 -0.12 -0.07 -0.39 -0.04 1.67 1.06 2cipA1 ARG 265 HD2 -0.18 0.07 -0.13 -0.04 3.22 2.94 2cipA1 ARG 265 HD3 -0.17 0.01 -0.09 -0.04 3.22 2.93 2cipA1 ILE 266 H 0.59 0.18 0.09 -0.55 8.25 8.57 2cipA1 ILE 266 HA -0.28 0.12 0.43 -0.75 4.18 3.70 2cipA1 ILE 266 HB -0.79 0.02 0.07 -0.04 1.89 1.15 2cipA1 ILE 266 HG12 -0.32 -0.06 0.03 -0.04 1.49 1.11 2cipA1 ILE 266 HG13 -0.26 0.02 -0.20 -0.04 1.21 0.72 2cipA1 ILE 266 HG23 -1.75 0.01 0.03 -0.04 0.93 -0.82 2cipA1 ILE 266 HD13 -0.82 0.04 -0.10 -0.04 0.88 -0.04 2cipA1 ASN 267 H 0.13 0.04 -0.45 -0.55 8.53 7.71 2cipA1 ASN 267 HA -0.00 0.20 0.74 -0.75 4.76 4.95 2cipA1 ASN 267 HB2 0.00 0.03 0.07 -0.04 2.88 2.94 2cipA1 ASN 267 HB3 -0.03 0.08 -0.07 -0.04 2.79 2.74 2cipA1 ASN 267 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 2cipA1 ASN 267 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2cipA1 SER 268 H 0.07 0.44 -0.48 -0.55 8.46 7.95 2cipA1 SER 268 HA 0.02 0.07 0.53 -0.75 4.49 4.37 2cipA1 SER 268 HB2 0.03 -0.08 0.10 -0.04 3.95 3.96 2cipA1 SER 268 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.94 2cipA1 SER 269 H 0.04 0.20 -0.22 -0.55 8.46 7.94 2cipA1 SER 269 HA 0.02 0.27 0.35 -0.75 4.49 4.38 2cipA1 SER 269 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 2cipA1 SER 269 HB3 0.04 0.17 0.02 -0.04 3.93 4.12 2cipA1 PRO 270 HA 0.00 0.16 0.54 -0.51 4.44 4.63 2cipA1 PRO 270 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2cipA1 PRO 270 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 2cipA1 PRO 270 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 2cipA1 PRO 270 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2cipA1 PRO 270 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2cipA1 PRO 270 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 2cipA1 GLU 271 H 0.03 0.13 -0.12 -0.55 8.60 8.10 2cipA1 GLU 271 HA 0.03 0.15 0.38 -0.75 4.29 4.10 2cipA1 GLU 271 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 2cipA1 GLU 271 HB3 0.06 -0.10 0.07 -0.04 1.99 1.98 2cipA1 GLU 271 HG2 0.07 -0.11 -0.05 -0.04 2.34 2.20 2cipA1 GLU 271 HG3 0.04 0.10 0.05 -0.04 2.34 2.49 2cipA1 ALA 272 H 0.06 0.06 -0.21 -0.55 8.40 7.77 2cipA1 ALA 272 HA 0.12 -0.06 0.44 -0.75 4.34 4.09 2cipA1 ALA 272 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 2cipA1 LEU 273 H 0.02 0.35 -0.14 -0.55 8.37 8.05 2cipA1 LEU 273 HA -0.05 0.09 0.45 -0.75 4.35 4.09 2cipA1 LEU 273 HB2 -0.03 -0.06 0.12 -0.04 1.64 1.63 2cipA1 LEU 273 HB3 -0.02 0.05 0.19 -0.04 1.64 1.82 2cipA1 LEU 273 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 2cipA1 LEU 273 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 2cipA1 LEU 273 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.80 2cipA1 ALA 274 H 0.01 0.49 -0.07 -0.55 8.40 8.29 2cipA1 ALA 274 HA -0.01 0.10 0.43 -0.75 4.34 4.11 2cipA1 ALA 274 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2cipA1 ALA 275 H 0.04 0.48 -0.13 -0.55 8.40 8.24 2cipA1 ALA 275 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2cipA1 ALA 275 HB3 0.10 -0.01 0.18 -0.04 1.41 1.64 2cipA1 TYR 276 H 0.08 0.61 -0.07 -0.55 8.29 8.36 2cipA1 TYR 276 HA -0.18 0.00 0.44 -0.75 4.56 4.06 2cipA1 TYR 276 HB2 -0.28 0.00 0.15 -0.04 3.06 2.89 2cipA1 TYR 276 HB3 -0.22 0.00 0.20 -0.04 2.98 2.91 2cipA1 TYR 276 HD2 -0.43 0.07 -0.07 -0.04 7.15 6.68 2cipA1 TYR 276 HE2 -0.13 0.04 -0.03 -0.04 6.85 6.69 2cipA1 ARG 277 H 0.01 0.67 -0.01 -0.55 8.46 8.57 2cipA1 ARG 277 HA -0.13 0.23 0.45 -0.75 4.34 4.14 2cipA1 ARG 277 HB2 -0.05 0.01 0.19 -0.04 1.90 2.02 2cipA1 ARG 277 HB3 -0.07 -0.00 0.02 -0.04 1.80 1.71 2cipA1 ARG 277 HG2 -0.06 0.17 -0.06 -0.04 1.67 1.68 2cipA1 ARG 277 HG3 -0.02 -0.04 0.12 -0.04 1.67 1.70 2cipA1 ARG 277 HD2 -0.04 -0.14 -0.13 -0.04 3.22 2.87 2cipA1 ARG 277 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 2cipA1 GLU 278 H -0.08 0.36 -0.26 -0.55 8.60 8.08 2cipA1 GLU 278 HA -0.09 0.00 0.46 -0.75 4.29 3.90 2cipA1 GLU 278 HB2 -0.04 0.00 0.10 -0.04 2.09 2.10 2cipA1 GLU 278 HB3 -0.05 0.00 0.17 -0.04 1.99 2.07 2cipA1 GLU 278 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2cipA1 GLU 278 HG3 -0.05 0.00 -0.17 -0.04 2.34 2.08 2cipA1 ALA 279 H -0.20 0.52 -0.05 -0.55 8.40 8.12 2cipA1 ALA 279 HA -0.14 -0.01 0.32 -0.75 4.34 3.76 2cipA1 ALA 279 HB3 -0.22 -0.05 0.05 -0.04 1.41 1.15 2cipA1 ILE 280 H -0.54 0.46 -0.18 -0.55 8.25 7.44 2cipA1 ILE 280 HA -0.60 -0.02 0.41 -0.75 4.18 3.21 2cipA1 ILE 280 HB -0.30 -0.00 0.06 -0.04 1.89 1.61 2cipA1 ILE 280 HG12 -0.47 0.14 0.10 -0.04 1.49 1.22 2cipA1 ILE 280 HG13 -0.25 0.20 -0.09 -0.04 1.21 1.03 2cipA1 ILE 280 HG23 -1.11 -0.04 0.02 -0.04 0.93 -0.24 2cipA1 ILE 280 HD13 -0.22 0.02 -0.07 -0.04 0.88 0.57 2cipA1 GLY 281 H -0.20 0.18 -0.28 -0.55 8.43 7.58 2cipA1 GLY 281 HA2 -0.09 0.02 0.27 -0.51 4.01 3.70 2cipA1 GLY 281 HA3 -0.08 0.02 0.19 -0.51 4.01 3.63 2cipA1 ALA 282 H -0.04 0.08 0.08 -0.55 8.40 7.97 2cipA1 ALA 282 HA -0.04 0.15 0.12 -0.75 4.34 3.81 2cipA1 ALA 282 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45