============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 6 1.040 -7.549 -29.395 4.179 -99.200 -91.000 TRP6 6 1.020 -9.096 -28.686 2.545 -99.200 -91.000 PHE 10 1.000 -10.535 -22.005 8.107 -99.200 -91.000 TRP 18 1.040 -11.030 -14.271 17.683 -99.200 -91.000 TRP6 18 1.020 -12.266 -13.872 15.714 -99.200 -91.000 HIS 23 0.900 1.218 -12.616 6.390 -99.200 -91.000 TYR 24 0.840 3.912 -5.589 13.149 -99.200 -91.000 TYR 27 0.840 6.285 3.962 4.072 -99.200 -91.000 TRP 33 1.040 20.763 11.226 -3.324 -99.200 -91.000 TRP6 33 1.020 22.536 12.746 -3.665 -99.200 -91.000 HIS 34 0.900 15.927 16.113 -10.352 -99.200 -91.000 PHE 37 1.000 23.454 12.408 -19.139 -99.200 -91.000 TYR 39 0.840 24.443 10.233 -9.137 -99.200 -91.000 TYR 47 0.840 21.822 25.779 9.253 -99.200 -91.000 TRP 52 1.040 13.384 10.269 17.129 -99.200 -91.000 TRP6 52 1.020 13.198 9.112 19.177 -99.200 -91.000 PHE 56 1.000 6.151 0.376 12.785 -99.200 -91.000 TRP 61 1.040 -2.699 -12.539 -0.925 -99.200 -91.000 TRP6 61 1.020 -1.327 -12.427 0.991 -99.200 -91.000 TRP 67 1.040 0.333 -8.163 -4.573 -99.200 -91.000 TRP6 67 1.020 2.348 -8.460 -3.382 -99.200 -91.000 HIS 68 0.900 -6.511 -1.862 -1.282 -99.200 -91.000 TYR 71 0.840 1.230 1.875 3.004 -99.200 -91.000 PHE 75 1.000 7.097 13.073 11.703 -99.200 -91.000 TRP 79 1.040 8.581 20.059 25.450 -99.200 -91.000 TRP6 79 1.020 10.733 21.017 25.588 -99.200 -91.000 TRP 82 1.040 -0.349 9.720 19.797 -99.200 -91.000 TRP6 82 1.020 -0.022 9.744 22.134 -99.200 -91.000 TYR 88 0.840 -7.853 1.751 3.819 -99.200 -91.000 TRP 90 1.040 -4.878 1.968 -5.369 -99.200 -91.000 TRP6 90 1.020 -5.598 2.100 -7.612 -99.200 -91.000 TRP 94 1.040 2.012 -12.026 -13.144 -99.200 -91.000 TRP6 94 1.020 0.637 -12.922 -11.449 -99.200 -91.000 PHE 102 1.000 13.946 -8.243 -9.919 -99.200 -91.000 HIS 103 0.900 8.416 -8.631 -5.272 -99.200 -91.000 PHE 108 1.000 -2.085 4.982 -9.949 -99.200 -91.000 TRP 118 1.040 -19.455 19.572 11.070 -99.200 -91.000 TRP6 118 1.020 -19.403 21.847 11.695 -99.200 -91.000 TYR 120 0.840 -13.221 9.354 12.264 -99.200 -91.000 TYR 134 0.840 16.472 -8.918 -3.859 -99.200 -91.000 PHE 139 1.000 14.239 1.572 -4.175 -99.200 -91.000 TYR 143 0.840 7.506 11.134 -11.475 -99.200 -91.000 TYR 148 0.840 9.047 21.358 -16.891 -99.200 -91.000 TYR 154 0.840 12.337 11.052 -10.474 -99.200 -91.000 PHE 155 1.000 10.849 12.129 -0.393 -99.200 -91.000 TRP 157 1.040 8.847 6.546 -0.041 -99.200 -91.000 TRP6 157 1.020 8.943 8.028 1.793 -99.200 -91.000 PHE 160 1.000 13.876 -5.874 4.973 -99.200 -91.000 PHE 162 1.000 11.914 -10.020 9.382 -99.200 -91.000 HIS 165 0.900 7.412 -19.189 15.226 -99.200 -91.000 HIS 166 0.900 12.500 -13.334 14.478 -99.200 -91.000 HIS 167 0.900 15.431 -18.057 19.847 -99.200 -91.000 HIS 168 0.900 8.853 -20.797 20.902 -99.200 -91.000 HIS 169 0.900 12.035 -19.847 29.310 -99.200 -91.000 HIS 170 0.900 12.559 -24.583 25.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A16 MET 1 HA 0.01 0.08 0.21 -0.75 4.52 4.07 1mm5A16 MET 1 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 1mm5A16 MET 1 HB3 -0.01 -0.22 0.15 -0.04 2.03 1.91 1mm5A16 MET 1 HG2 -0.01 -0.00 -0.04 -0.04 2.63 2.54 1mm5A16 MET 1 HG3 -0.00 0.04 -0.11 -0.04 2.56 2.44 1mm5A16 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1mm5A16 ASN 2 H -0.01 -0.01 0.17 -0.55 8.53 8.13 1mm5A16 ASN 2 HA -0.01 0.29 0.93 -0.75 4.76 5.21 1mm5A16 ASN 2 HB2 -0.05 0.02 -0.05 -0.04 2.88 2.76 1mm5A16 ASN 2 HB3 -0.10 -0.01 0.04 -0.04 2.79 2.68 1mm5A16 ASN 2 HD21 -0.32 -0.04 -0.13 -0.04 7.03 6.50 1mm5A16 ASN 2 HD22 -0.34 0.04 0.01 -0.04 7.74 7.40 1mm5A16 ALA 3 H -0.02 0.03 0.21 -0.55 8.40 8.07 1mm5A16 ALA 3 HA -0.00 0.20 0.59 -0.75 4.34 4.38 1mm5A16 ALA 3 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1mm5A16 ASP 4 H 0.04 0.13 0.09 -0.55 8.40 8.10 1mm5A16 ASP 4 HA 0.07 0.13 0.49 -0.75 4.63 4.56 1mm5A16 ASP 4 HB2 0.03 0.04 0.11 -0.04 2.71 2.86 1mm5A16 ASP 4 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 1mm5A16 GLU 5 H 0.07 0.00 -0.55 -0.55 8.60 7.58 1mm5A16 GLU 5 HA 0.08 0.09 0.35 -0.75 4.29 4.05 1mm5A16 GLU 5 HB2 0.07 -0.07 -0.61 -0.04 2.09 1.45 1mm5A16 GLU 5 HB3 0.10 0.03 -0.13 -0.04 1.99 1.95 1mm5A16 GLU 5 HG2 0.05 -0.08 -0.07 -0.04 2.34 2.20 1mm5A16 GLU 5 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 1mm5A16 TRP 6 H 0.26 0.20 -0.61 -0.55 7.97 7.28 1mm5A16 TRP 6 HA 0.02 0.07 0.39 -0.75 4.62 4.35 1mm5A16 TRP 6 HB2 0.00 0.31 0.25 -0.04 3.23 3.76 1mm5A16 TRP 6 HB3 -0.01 -0.00 0.03 -0.04 3.23 3.21 1mm5A16 TRP 6 HD1 0.02 -0.01 0.03 -0.04 7.22 7.22 1mm5A16 TRP 6 HE1 0.02 0.00 0.01 -0.04 10.20 10.19 1mm5A16 TRP 6 HE3 -0.04 0.01 0.01 -0.04 7.59 7.53 1mm5A16 TRP 6 HZ2 0.01 0.01 0.00 -0.04 7.44 7.41 1mm5A16 TRP 6 HZ3 -0.04 -0.01 -0.00 -0.04 7.13 7.04 1mm5A16 TRP 6 HH2 -0.02 -0.00 -0.00 -0.04 7.19 7.13 1mm5A16 MET 7 H 0.19 0.27 -0.27 -0.55 8.47 8.11 1mm5A16 MET 7 HA 0.00 0.06 0.43 -0.75 4.52 4.26 1mm5A16 MET 7 HB2 0.06 0.14 0.14 -0.04 2.15 2.45 1mm5A16 MET 7 HB3 0.04 -0.01 0.01 -0.04 2.03 2.03 1mm5A16 MET 7 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 1mm5A16 MET 7 HG3 0.10 0.00 0.06 -0.04 2.56 2.68 1mm5A16 MET 7 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.09 1mm5A16 THR 8 H 0.08 0.36 -0.22 -0.55 8.28 7.94 1mm5A16 THR 8 HA 0.02 0.03 0.42 -0.75 4.39 4.11 1mm5A16 THR 8 HB 0.05 0.12 0.04 -0.04 4.32 4.48 1mm5A16 THR 8 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1mm5A16 THR 9 H 0.07 0.38 -0.42 -0.55 8.28 7.76 1mm5A16 THR 9 HA 0.02 0.04 0.45 -0.75 4.39 4.15 1mm5A16 THR 9 HB 0.02 0.16 0.14 -0.04 4.32 4.61 1mm5A16 THR 9 HG23 0.04 -0.02 0.01 -0.04 1.22 1.21 1mm5A16 PHE 10 H 0.07 0.38 -0.29 -0.55 8.34 7.95 1mm5A16 PHE 10 HA -0.15 0.07 0.53 -0.75 4.62 4.31 1mm5A16 PHE 10 HB2 -0.27 0.06 0.14 -0.04 3.15 3.05 1mm5A16 PHE 10 HB3 -0.14 0.12 0.14 -0.04 3.06 3.13 1mm5A16 PHE 10 HD2 -0.17 0.02 -0.02 -0.04 7.28 7.07 1mm5A16 PHE 10 HE2 -0.12 0.01 -0.01 -0.04 7.38 7.22 1mm5A16 PHE 10 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 1mm5A16 ARG 11 H 0.02 0.40 -0.16 -0.55 8.46 8.17 1mm5A16 ARG 11 HA -0.15 0.01 0.42 -0.75 4.34 3.87 1mm5A16 ARG 11 HB2 -0.03 0.21 0.17 -0.04 1.90 2.21 1mm5A16 ARG 11 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.70 1mm5A16 ARG 11 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.62 1mm5A16 ARG 11 HG3 0.01 0.10 0.04 -0.04 1.67 1.78 1mm5A16 ARG 11 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1mm5A16 ARG 11 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1mm5A16 GLU 12 H -0.08 0.31 -0.50 -0.55 8.60 7.79 1mm5A16 GLU 12 HA -0.07 0.04 0.44 -0.75 4.29 3.94 1mm5A16 GLU 12 HB2 -0.05 0.24 0.13 -0.04 2.09 2.36 1mm5A16 GLU 12 HB3 -0.06 -0.01 0.00 -0.04 1.99 1.88 1mm5A16 GLU 12 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.27 1mm5A16 GLU 12 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 1mm5A16 ASN 13 H -0.21 0.31 -0.31 -0.55 8.53 7.77 1mm5A16 ASN 13 HA -0.13 0.10 0.53 -0.75 4.76 4.50 1mm5A16 ASN 13 HB2 -0.24 0.05 0.19 -0.04 2.88 2.84 1mm5A16 ASN 13 HB3 -0.50 0.03 0.06 -0.04 2.79 2.34 1mm5A16 ASN 13 HD21 -0.22 -0.00 -0.06 -0.04 7.03 6.71 1mm5A16 ASN 13 HD22 -0.10 -0.01 0.01 -0.04 7.74 7.60 1mm5A16 ILE 14 H -0.35 0.37 -0.12 -0.55 8.25 7.60 1mm5A16 ILE 14 HA -0.16 0.07 0.48 -0.75 4.18 3.81 1mm5A16 ILE 14 HB -0.27 0.07 0.15 -0.04 1.89 1.80 1mm5A16 ILE 14 HG12 -0.66 0.28 0.09 -0.04 1.49 1.16 1mm5A16 ILE 14 HG13 -0.32 -0.04 -0.00 -0.04 1.21 0.81 1mm5A16 ILE 14 HG23 -0.38 -0.01 -0.06 -0.04 0.93 0.45 1mm5A16 ILE 14 HD13 -0.51 -0.01 -0.02 -0.04 0.88 0.30 1mm5A16 ALA 15 H -0.14 0.53 -0.03 -0.55 8.40 8.22 1mm5A16 ALA 15 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1mm5A16 ALA 15 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1mm5A16 GLN 16 H -0.05 0.22 -0.58 -0.55 8.47 7.51 1mm5A16 GLN 16 HA -0.01 -0.00 0.50 -0.75 4.36 4.09 1mm5A16 GLN 16 HB2 -0.06 0.25 0.25 -0.04 2.15 2.55 1mm5A16 GLN 16 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 1mm5A16 GLN 16 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.31 1mm5A16 GLN 16 HG3 -0.03 -0.00 0.08 -0.04 2.39 2.40 1mm5A16 GLN 16 HE21 -0.06 0.32 0.10 -0.04 6.97 7.28 1mm5A16 GLN 16 HE22 -0.05 -0.14 0.04 -0.04 7.69 7.50 1mm5A16 THR 17 H -0.00 0.34 -0.10 -0.55 8.28 7.98 1mm5A16 THR 17 HA -0.02 0.35 0.52 -0.75 4.39 4.48 1mm5A16 THR 17 HB -0.05 -0.04 0.11 -0.04 4.32 4.31 1mm5A16 THR 17 HG23 0.13 0.05 0.14 -0.04 1.22 1.50 1mm5A16 TRP 18 H 0.26 0.44 -0.19 -0.55 7.97 7.93 1mm5A16 TRP 18 HA -0.05 -0.00 0.40 -0.75 4.62 4.21 1mm5A16 TRP 18 HB2 -0.07 0.19 0.10 -0.04 3.23 3.41 1mm5A16 TRP 18 HB3 -0.05 -0.00 -0.03 -0.04 3.23 3.10 1mm5A16 TRP 18 HD1 -0.03 -0.01 -0.04 -0.04 7.22 7.11 1mm5A16 TRP 18 HE1 -0.02 -0.04 -0.01 -0.04 10.20 10.09 1mm5A16 TRP 18 HE3 -0.07 0.07 -0.05 -0.04 7.59 7.49 1mm5A16 TRP 18 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.33 1mm5A16 TRP 18 HZ3 -0.05 -0.03 -0.03 -0.04 7.13 6.98 1mm5A16 TRP 18 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.07 1mm5A16 GLN 19 H 0.12 0.29 -0.35 -0.55 8.47 7.99 1mm5A16 GLN 19 HA 0.04 0.04 0.70 -0.75 4.36 4.38 1mm5A16 GLN 19 HB2 0.04 0.04 0.23 -0.04 2.15 2.42 1mm5A16 GLN 19 HB3 0.03 -0.10 0.04 -0.04 2.02 1.96 1mm5A16 GLN 19 HG2 0.12 0.10 0.08 -0.04 2.40 2.65 1mm5A16 GLN 19 HG3 0.05 -0.08 0.05 -0.04 2.39 2.36 1mm5A16 GLN 19 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1mm5A16 GLN 19 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 1mm5A16 GLN 20 H 0.02 0.43 0.19 -0.55 8.47 8.56 1mm5A16 GLN 20 HA 0.00 0.11 0.91 -0.75 4.36 4.63 1mm5A16 GLN 20 HB2 0.02 -0.02 0.16 -0.04 2.15 2.27 1mm5A16 GLN 20 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1mm5A16 GLN 20 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 1mm5A16 GLN 20 HG3 0.02 -0.03 -0.12 -0.04 2.39 2.22 1mm5A16 GLN 20 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1mm5A16 GLN 20 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 1mm5A16 PRO 21 HA -0.06 0.12 0.40 -0.51 4.44 4.39 1mm5A16 PRO 21 HB2 -0.03 -0.06 0.04 -0.04 2.28 2.18 1mm5A16 PRO 21 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1mm5A16 PRO 21 HG2 0.15 -0.02 -0.12 -0.04 2.03 2.00 1mm5A16 PRO 21 HG3 0.12 0.02 0.01 -0.04 2.03 2.14 1mm5A16 PRO 21 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1mm5A16 PRO 21 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1mm5A16 GLU 22 H -0.11 0.06 0.18 -0.55 8.60 8.18 1mm5A16 GLU 22 HA -0.24 0.19 0.67 -0.75 4.29 4.16 1mm5A16 GLU 22 HB2 -0.22 -0.03 0.26 -0.04 2.09 2.06 1mm5A16 GLU 22 HB3 -0.58 -0.01 0.04 -0.04 1.99 1.41 1mm5A16 GLU 22 HG2 -0.27 -0.01 0.05 -0.04 2.34 2.07 1mm5A16 GLU 22 HG3 -0.17 0.06 0.01 -0.04 2.34 2.20 1mm5A16 HIS 23 H -0.07 0.12 0.23 -0.55 8.41 8.14 1mm5A16 HIS 23 HA 0.12 0.21 0.84 -0.75 4.63 5.05 1mm5A16 HIS 23 HB2 0.08 -0.12 0.04 -0.04 3.26 3.21 1mm5A16 HIS 23 HB3 0.12 0.07 0.03 -0.04 3.20 3.37 1mm5A16 HIS 23 HD2 0.20 -0.04 -0.10 -0.04 6.97 6.98 1mm5A16 HIS 23 HE1 0.10 -0.01 -0.04 -0.04 7.75 7.76 1mm5A16 TYR 24 H 0.35 0.49 0.24 -0.55 8.29 8.83 1mm5A16 TYR 24 HA 0.11 0.19 0.99 -0.75 4.56 5.11 1mm5A16 TYR 24 HB2 0.15 -0.03 -0.00 -0.04 3.06 3.14 1mm5A16 TYR 24 HB3 0.19 -0.05 0.04 -0.04 2.98 3.11 1mm5A16 TYR 24 HD2 0.14 -0.01 -0.15 -0.04 7.15 7.09 1mm5A16 TYR 24 HE2 0.01 0.01 -0.04 -0.04 6.85 6.80 1mm5A16 ASP 25 H -0.02 0.51 0.30 -0.55 8.40 8.64 1mm5A16 ASP 25 HA 0.17 0.19 0.97 -0.75 4.63 5.21 1mm5A16 ASP 25 HB2 -0.06 0.02 -0.04 -0.04 2.71 2.59 1mm5A16 ASP 25 HB3 0.03 0.03 -0.14 -0.04 2.70 2.57 1mm5A16 LEU 26 H 0.21 0.71 0.36 -0.55 8.37 9.10 1mm5A16 LEU 26 HA 0.02 0.24 0.91 -0.75 4.35 4.76 1mm5A16 LEU 26 HB2 0.18 0.10 0.19 -0.04 1.64 2.07 1mm5A16 LEU 26 HB3 0.11 -0.15 0.11 -0.04 1.64 1.66 1mm5A16 LEU 26 HG -0.20 0.07 0.14 -0.04 1.64 1.61 1mm5A16 LEU 26 HD13 0.29 0.00 0.02 -0.04 0.93 1.20 1mm5A16 LEU 26 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 1mm5A16 TYR 27 H -0.21 0.72 0.28 -0.55 8.29 8.53 1mm5A16 TYR 27 HA 0.03 0.30 0.96 -0.75 4.56 5.09 1mm5A16 TYR 27 HB2 0.01 0.01 -0.30 -0.04 3.06 2.74 1mm5A16 TYR 27 HB3 -0.08 -0.17 -0.07 -0.04 2.98 2.62 1mm5A16 TYR 27 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.96 1mm5A16 TYR 27 HE2 -0.31 -0.01 -0.20 -0.04 6.85 6.29 1mm5A16 ILE 28 H -0.31 0.55 0.29 -0.55 8.25 8.24 1mm5A16 ILE 28 HA -0.14 0.10 0.66 -0.75 4.18 4.05 1mm5A16 ILE 28 HB -0.09 0.09 0.14 -0.04 1.89 2.00 1mm5A16 ILE 28 HG12 -0.08 0.06 -0.14 -0.04 1.49 1.29 1mm5A16 ILE 28 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.00 1mm5A16 ILE 28 HG23 -0.17 -0.04 -0.09 -0.04 0.93 0.59 1mm5A16 ILE 28 HD13 -0.08 0.05 -0.15 -0.04 0.88 0.66 1mm5A16 PRO 29 HA 0.09 0.07 0.51 -0.51 4.44 4.60 1mm5A16 PRO 29 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.18 1mm5A16 PRO 29 HB3 0.18 0.01 0.06 -0.04 2.02 2.24 1mm5A16 PRO 29 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 1mm5A16 PRO 29 HG3 0.15 0.05 0.03 -0.04 2.03 2.22 1mm5A16 PRO 29 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 1mm5A16 PRO 29 HD3 0.16 0.12 0.12 -0.04 3.65 4.00 1mm5A16 ALA 30 H -0.29 0.28 0.17 -0.55 8.40 8.01 1mm5A16 ALA 30 HA -0.05 0.21 0.91 -0.75 4.34 4.65 1mm5A16 ALA 30 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 1mm5A16 ILE 31 H -0.18 0.26 0.21 -0.55 8.25 7.99 1mm5A16 ILE 31 HA -0.07 0.16 0.66 -0.75 4.18 4.17 1mm5A16 ILE 31 HB 0.25 -0.03 0.02 -0.04 1.89 2.10 1mm5A16 ILE 31 HG12 0.09 0.03 -0.11 -0.04 1.49 1.46 1mm5A16 ILE 31 HG13 0.06 -0.09 -0.04 -0.04 1.21 1.11 1mm5A16 ILE 31 HG23 0.06 0.05 -0.10 -0.04 0.93 0.90 1mm5A16 ILE 31 HD13 0.16 -0.01 -0.19 -0.04 0.88 0.80 1mm5A16 THR 32 H -0.09 0.23 0.14 -0.55 8.28 8.01 1mm5A16 THR 32 HA -0.26 0.16 0.97 -0.75 4.39 4.50 1mm5A16 THR 32 HB -0.71 0.04 0.04 -0.04 4.32 3.65 1mm5A16 THR 32 HG23 -1.64 0.05 -0.04 -0.04 1.22 -0.45 1mm5A16 TRP 33 H 0.09 0.31 0.22 -0.55 7.97 8.05 1mm5A16 TRP 33 HA -0.06 0.16 0.81 -0.75 4.62 4.78 1mm5A16 TRP 33 HB2 0.04 -0.02 -0.07 -0.04 3.23 3.14 1mm5A16 TRP 33 HB3 0.10 0.05 -0.01 -0.04 3.23 3.33 1mm5A16 TRP 33 HD1 -0.06 -0.16 -0.37 -0.04 7.22 6.58 1mm5A16 TRP 33 HE1 -0.05 -0.01 -0.02 -0.04 10.20 10.08 1mm5A16 TRP 33 HE3 0.16 -0.00 0.03 -0.04 7.59 7.74 1mm5A16 TRP 33 HZ2 -0.04 0.00 0.01 -0.04 7.44 7.37 1mm5A16 TRP 33 HZ3 0.09 -0.01 -0.15 -0.04 7.13 7.02 1mm5A16 TRP 33 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1mm5A16 HIS 34 H 0.28 0.18 0.17 -0.55 8.41 8.49 1mm5A16 HIS 34 HA -0.17 0.10 0.73 -0.75 4.63 4.53 1mm5A16 HIS 34 HB2 -0.07 0.03 0.15 -0.04 3.26 3.33 1mm5A16 HIS 34 HB3 0.00 -0.04 0.12 -0.04 3.20 3.24 1mm5A16 HIS 34 HD2 -0.21 -0.09 -0.08 -0.04 6.97 6.54 1mm5A16 HIS 34 HE1 -0.11 -0.02 0.00 -0.04 7.75 7.59 1mm5A16 ALA 35 H 0.20 0.22 0.14 -0.55 8.40 8.42 1mm5A16 ALA 35 HA 0.05 0.11 0.76 -0.75 4.34 4.51 1mm5A16 ALA 35 HB3 0.26 0.02 0.08 -0.04 1.41 1.73 1mm5A16 ARG 36 H -0.05 0.15 -0.06 -0.55 8.46 7.94 1mm5A16 ARG 36 HA 0.07 0.24 0.90 -0.75 4.34 4.80 1mm5A16 ARG 36 HB2 -0.28 0.04 -0.17 -0.04 1.90 1.45 1mm5A16 ARG 36 HB3 -0.12 -0.13 0.09 -0.04 1.80 1.59 1mm5A16 ARG 36 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.46 1mm5A16 ARG 36 HG3 -0.04 0.06 0.02 -0.04 1.67 1.66 1mm5A16 ARG 36 HD2 -0.15 -0.03 -0.01 -0.04 3.22 2.98 1mm5A16 ARG 36 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1mm5A16 PHE 37 H -0.02 0.09 0.01 -0.55 8.34 7.88 1mm5A16 PHE 37 HA -0.09 0.15 0.54 -0.75 4.62 4.47 1mm5A16 PHE 37 HB2 -0.06 0.03 -0.33 -0.04 3.15 2.76 1mm5A16 PHE 37 HB3 -0.06 -0.08 0.09 -0.04 3.06 2.96 1mm5A16 PHE 37 HD2 -0.03 0.13 0.08 -0.04 7.28 7.42 1mm5A16 PHE 37 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 1mm5A16 PHE 37 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1mm5A16 ALA 38 H 0.10 0.14 0.15 -0.55 8.40 8.24 1mm5A16 ALA 38 HA -0.05 0.19 0.86 -0.75 4.34 4.59 1mm5A16 ALA 38 HB3 0.07 0.03 0.03 -0.04 1.41 1.49 1mm5A16 TYR 39 H 0.10 0.19 0.13 -0.55 8.29 8.16 1mm5A16 TYR 39 HA 0.12 0.10 0.44 -0.75 4.56 4.47 1mm5A16 TYR 39 HB2 -0.03 -0.02 0.22 -0.04 3.06 3.20 1mm5A16 TYR 39 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 1mm5A16 TYR 39 HD2 -0.13 -0.01 0.05 -0.04 7.15 7.02 1mm5A16 TYR 39 HE2 -0.19 0.01 -0.02 -0.04 6.85 6.60 1mm5A16 ASP 40 H 0.12 0.38 0.44 -0.55 8.40 8.81 1mm5A16 ASP 40 HA 0.13 0.15 0.89 -0.75 4.63 5.04 1mm5A16 ASP 40 HB2 0.05 -0.10 0.04 -0.04 2.71 2.66 1mm5A16 ASP 40 HB3 0.06 0.01 -0.03 -0.04 2.70 2.70 1mm5A16 LYS 41 H 0.09 0.16 0.15 -0.55 8.42 8.27 1mm5A16 LYS 41 HA -0.02 0.15 0.54 -0.75 4.32 4.23 1mm5A16 LYS 41 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1mm5A16 LYS 41 HB3 -0.02 -0.13 -0.01 -0.04 1.79 1.59 1mm5A16 LYS 41 HG2 0.09 0.04 0.02 -0.04 1.46 1.57 1mm5A16 LYS 41 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1mm5A16 LYS 41 HD2 -0.04 0.03 0.07 -0.04 1.69 1.71 1mm5A16 LYS 41 HD3 -0.13 -0.12 0.15 -0.04 1.68 1.53 1mm5A16 LYS 41 HE2 -0.31 0.01 0.07 -0.04 2.99 2.71 1mm5A16 LYS 41 HE3 -0.05 0.02 0.01 -0.04 2.99 2.94 1mm5A16 GLU 42 H 0.03 0.07 -0.08 -0.55 8.60 8.06 1mm5A16 GLU 42 HA 0.01 0.03 0.33 -0.75 4.29 3.91 1mm5A16 GLU 42 HB2 0.03 0.06 -0.48 -0.04 2.09 1.66 1mm5A16 GLU 42 HB3 0.00 0.04 0.23 -0.04 1.99 2.23 1mm5A16 GLU 42 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1mm5A16 GLU 42 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 1mm5A16 LYS 43 H -0.03 0.50 -0.29 -0.55 8.42 8.05 1mm5A16 LYS 43 HA -0.00 0.22 0.87 -0.75 4.32 4.65 1mm5A16 LYS 43 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1mm5A16 LYS 43 HB3 -0.02 0.01 -0.14 -0.04 1.79 1.60 1mm5A16 LYS 43 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1mm5A16 LYS 43 HG3 -0.00 0.06 -0.11 -0.04 1.46 1.36 1mm5A16 LYS 43 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 1mm5A16 LYS 43 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1mm5A16 LYS 43 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1mm5A16 LYS 43 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1mm5A16 THR 44 H -0.05 0.06 -0.05 -0.55 8.28 7.69 1mm5A16 THR 44 HA -0.05 -0.01 0.36 -0.75 4.39 3.93 1mm5A16 THR 44 HB -0.01 0.13 0.19 -0.04 4.32 4.59 1mm5A16 THR 44 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 1mm5A16 ASP 45 H -0.06 0.08 0.07 -0.55 8.40 7.94 1mm5A16 ASP 45 HA 0.01 0.11 0.61 -0.75 4.63 4.61 1mm5A16 ASP 45 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 1mm5A16 ASP 45 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.61 1mm5A16 ARG 46 H 0.04 0.11 0.16 -0.55 8.46 8.21 1mm5A16 ARG 46 HA -0.09 0.16 0.66 -0.75 4.34 4.31 1mm5A16 ARG 46 HB2 -0.04 -0.02 0.18 -0.04 1.90 1.98 1mm5A16 ARG 46 HB3 -0.48 0.01 -0.02 -0.04 1.80 1.27 1mm5A16 ARG 46 HG2 -0.15 -0.01 0.01 -0.04 1.67 1.47 1mm5A16 ARG 46 HG3 -0.07 0.03 -0.07 -0.04 1.67 1.52 1mm5A16 ARG 46 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1mm5A16 ARG 46 HD3 -0.01 0.09 0.01 -0.04 3.22 3.27 1mm5A16 TYR 47 H 0.18 0.03 0.09 -0.55 8.29 8.05 1mm5A16 TYR 47 HA 0.01 0.12 0.68 -0.75 4.56 4.62 1mm5A16 TYR 47 HB2 0.01 -0.03 0.13 -0.04 3.06 3.13 1mm5A16 TYR 47 HB3 0.01 0.08 -0.00 -0.04 2.98 3.02 1mm5A16 TYR 47 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 1mm5A16 TYR 47 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 1mm5A16 ASN 48 H 0.06 0.18 0.17 -0.55 8.53 8.40 1mm5A16 ASN 48 HA 0.05 0.14 0.75 -0.75 4.76 4.95 1mm5A16 ASN 48 HB2 0.02 0.06 0.01 -0.04 2.88 2.92 1mm5A16 ASN 48 HB3 0.04 -0.01 -0.05 -0.04 2.79 2.73 1mm5A16 ASN 48 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1mm5A16 ASN 48 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1mm5A16 GLU 49 H 0.06 0.22 0.12 -0.55 8.60 8.46 1mm5A16 GLU 49 HA 0.08 0.15 0.89 -0.75 4.29 4.66 1mm5A16 GLU 49 HB2 0.08 0.01 -0.17 -0.04 2.09 1.97 1mm5A16 GLU 49 HB3 0.09 0.01 0.07 -0.04 1.99 2.11 1mm5A16 GLU 49 HG2 0.11 0.02 -0.24 -0.04 2.34 2.19 1mm5A16 GLU 49 HG3 0.08 0.01 -0.03 -0.04 2.34 2.35 1mm5A16 ARG 50 H 0.09 0.16 0.02 -0.55 8.46 8.19 1mm5A16 ARG 50 HA 0.11 0.24 0.96 -0.75 4.34 4.90 1mm5A16 ARG 50 HB2 0.12 -0.04 0.18 -0.04 1.90 2.12 1mm5A16 ARG 50 HB3 0.12 0.08 0.08 -0.04 1.80 2.03 1mm5A16 ARG 50 HG2 0.07 -0.13 -0.39 -0.04 1.67 1.18 1mm5A16 ARG 50 HG3 0.07 -0.01 -0.05 -0.04 1.67 1.63 1mm5A16 ARG 50 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1mm5A16 ARG 50 HD3 0.06 0.05 -0.01 -0.04 3.22 3.28 1mm5A16 PRO 51 HA 0.23 0.03 0.40 -0.51 4.44 4.59 1mm5A16 PRO 51 HB2 0.38 0.11 -0.03 -0.04 2.28 2.71 1mm5A16 PRO 51 HB3 0.40 -0.03 0.04 -0.04 2.02 2.39 1mm5A16 PRO 51 HG2 0.26 0.05 -0.05 -0.04 2.03 2.24 1mm5A16 PRO 51 HG3 0.35 0.02 -0.02 -0.04 2.03 2.34 1mm5A16 PRO 51 HD2 0.16 0.14 0.19 -0.04 3.68 4.13 1mm5A16 PRO 51 HD3 0.17 0.10 -0.23 -0.04 3.65 3.65 1mm5A16 TRP 52 H 0.24 0.13 0.19 -0.55 7.97 7.99 1mm5A16 TRP 52 HA -0.11 0.20 0.93 -0.75 4.62 4.89 1mm5A16 TRP 52 HB2 -0.03 0.12 0.20 -0.04 3.23 3.49 1mm5A16 TRP 52 HB3 -0.06 -0.05 0.05 -0.04 3.23 3.12 1mm5A16 TRP 52 HD1 -0.02 0.13 -0.37 -0.04 7.22 6.92 1mm5A16 TRP 52 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1mm5A16 TRP 52 HE3 -0.01 -0.02 -0.00 -0.04 7.59 7.52 1mm5A16 TRP 52 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.37 1mm5A16 TRP 52 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1mm5A16 TRP 52 HH2 -0.02 -0.02 -0.00 -0.04 7.19 7.10 1mm5A16 GLY 53 H -0.20 0.22 0.23 -0.55 8.43 8.14 1mm5A16 GLY 53 HA2 -0.09 0.08 0.54 -0.51 4.01 4.03 1mm5A16 GLY 53 HA3 -0.39 0.10 0.60 -0.51 4.01 3.81 1mm5A16 GLY 54 H 0.05 0.33 0.38 -0.55 8.43 8.64 1mm5A16 GLY 54 HA2 -0.10 0.19 0.95 -0.51 4.01 4.54 1mm5A16 GLY 54 HA3 0.13 0.00 0.36 -0.51 4.01 4.00 1mm5A16 GLY 55 H -0.41 0.30 0.38 -0.55 8.43 8.16 1mm5A16 GLY 55 HA2 0.03 0.23 1.14 -0.51 4.01 4.90 1mm5A16 GLY 55 HA3 0.10 0.05 0.42 -0.51 4.01 4.07 1mm5A16 PHE 56 H 0.11 0.67 0.33 -0.55 8.34 8.90 1mm5A16 PHE 56 HA 0.03 0.31 0.96 -0.75 4.62 5.17 1mm5A16 PHE 56 HB2 -0.03 -0.03 0.15 -0.04 3.15 3.20 1mm5A16 PHE 56 HB3 -0.04 0.00 0.11 -0.04 3.06 3.09 1mm5A16 PHE 56 HD2 0.16 0.06 -0.11 -0.04 7.28 7.36 1mm5A16 PHE 56 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.23 1mm5A16 PHE 56 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.21 1mm5A16 GLY 57 H -0.05 0.66 0.32 -0.55 8.43 8.81 1mm5A16 GLY 57 HA2 -0.17 0.08 0.96 -0.51 4.01 4.38 1mm5A16 GLY 57 HA3 -0.38 0.20 0.45 -0.51 4.01 3.77 1mm5A16 LEU 58 H -0.20 0.22 0.28 -0.55 8.37 8.13 1mm5A16 LEU 58 HA -0.09 0.23 1.08 -0.75 4.35 4.82 1mm5A16 LEU 58 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.52 1mm5A16 LEU 58 HB3 -0.10 -0.05 0.11 -0.04 1.64 1.57 1mm5A16 LEU 58 HG -0.09 0.09 0.28 -0.04 1.64 1.88 1mm5A16 LEU 58 HD13 -0.11 -0.02 0.08 -0.04 0.93 0.83 1mm5A16 LEU 58 HD23 -0.09 0.00 0.05 -0.04 0.89 0.82 1mm5A16 SER 59 H 0.03 0.15 0.19 -0.55 8.46 8.29 1mm5A16 SER 59 HA 0.06 0.18 0.73 -0.75 4.49 4.71 1mm5A16 SER 59 HB2 0.15 -0.01 -0.00 -0.04 3.95 4.05 1mm5A16 SER 59 HB3 0.31 -0.00 -0.03 -0.04 3.93 4.16 1mm5A16 ARG 60 H 0.11 0.22 0.17 -0.55 8.46 8.41 1mm5A16 ARG 60 HA -0.43 -0.02 0.51 -0.75 4.34 3.66 1mm5A16 ARG 60 HB2 -0.03 -0.01 -0.46 -0.04 1.90 1.36 1mm5A16 ARG 60 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1mm5A16 ARG 60 HG2 -0.14 -0.05 -0.01 -0.04 1.67 1.44 1mm5A16 ARG 60 HG3 -0.30 -0.01 0.18 -0.04 1.67 1.50 1mm5A16 ARG 60 HD2 -0.10 0.12 0.01 -0.04 3.22 3.21 1mm5A16 ARG 60 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1mm5A16 TRP 61 H -0.81 0.11 0.17 -0.55 7.97 6.89 1mm5A16 TRP 61 HA -0.04 0.13 1.02 -0.75 4.62 4.98 1mm5A16 TRP 61 HB2 -0.23 0.12 0.23 -0.04 3.23 3.31 1mm5A16 TRP 61 HB3 -0.70 -0.09 0.15 -0.04 3.23 2.55 1mm5A16 TRP 61 HD1 -0.04 0.03 -0.29 -0.04 7.22 6.88 1mm5A16 TRP 61 HE1 -0.03 -0.00 -0.06 -0.04 10.20 10.06 1mm5A16 TRP 61 HE3 -0.40 -0.08 -0.03 -0.04 7.59 7.04 1mm5A16 TRP 61 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.38 1mm5A16 TRP 61 HZ3 -0.11 -0.01 -0.09 -0.04 7.13 6.87 1mm5A16 TRP 61 HH2 0.09 0.03 -0.06 -0.04 7.19 7.21 1mm5A16 ASP 62 H 0.28 0.49 0.33 -0.55 8.40 8.96 1mm5A16 ASP 62 HA 0.04 0.24 0.93 -0.75 4.63 5.09 1mm5A16 ASP 62 HB2 0.11 0.09 -0.02 -0.04 2.71 2.85 1mm5A16 ASP 62 HB3 0.14 -0.09 -0.03 -0.04 2.70 2.68 1mm5A16 GLU 63 H 0.09 0.22 0.16 -0.55 8.60 8.51 1mm5A16 GLU 63 HA 0.19 0.11 0.39 -0.75 4.29 4.23 1mm5A16 GLU 63 HB2 0.07 -0.02 0.12 -0.04 2.09 2.22 1mm5A16 GLU 63 HB3 0.09 0.04 0.07 -0.04 1.99 2.16 1mm5A16 GLU 63 HG2 0.07 0.00 0.09 -0.04 2.34 2.46 1mm5A16 GLU 63 HG3 0.06 0.02 0.05 -0.04 2.34 2.44 1mm5A16 LYS 64 H 0.12 -0.02 -0.59 -0.55 8.42 7.37 1mm5A16 LYS 64 HA 0.08 0.19 0.61 -0.75 4.32 4.45 1mm5A16 LYS 64 HB2 0.08 -0.04 0.01 -0.04 1.87 1.88 1mm5A16 LYS 64 HB3 0.05 0.06 0.14 -0.04 1.79 2.00 1mm5A16 LYS 64 HG2 0.06 -0.07 -0.14 -0.04 1.46 1.27 1mm5A16 LYS 64 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 1mm5A16 LYS 64 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1mm5A16 LYS 64 HD3 0.04 0.05 0.01 -0.04 1.68 1.73 1mm5A16 LYS 64 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 1mm5A16 LYS 64 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1mm5A16 GLY 65 H 0.20 0.26 -0.67 -0.55 8.43 7.67 1mm5A16 GLY 65 HA2 0.34 0.04 0.32 -0.51 4.01 4.20 1mm5A16 GLY 65 HA3 0.12 0.04 0.39 -0.51 4.01 4.04 1mm5A16 ASN 66 H 0.31 0.25 0.06 -0.55 8.53 8.60 1mm5A16 ASN 66 HA 0.39 0.28 1.01 -0.75 4.76 5.68 1mm5A16 ASN 66 HB2 0.22 -0.19 0.03 -0.04 2.88 2.90 1mm5A16 ASN 66 HB3 0.30 0.06 -0.03 -0.04 2.79 3.08 1mm5A16 ASN 66 HD21 0.27 -0.01 -0.01 -0.04 7.03 7.24 1mm5A16 ASN 66 HD22 0.16 0.01 -0.05 -0.04 7.74 7.82 1mm5A16 TRP 67 H 0.56 0.41 0.27 -0.55 7.97 8.66 1mm5A16 TRP 67 HA 0.31 0.10 1.02 -0.75 4.62 5.30 1mm5A16 TRP 67 HB2 0.15 0.17 0.16 -0.04 3.23 3.66 1mm5A16 TRP 67 HB3 0.15 -0.00 -0.08 -0.04 3.23 3.26 1mm5A16 TRP 67 HD1 0.18 -0.12 -0.58 -0.04 7.22 6.66 1mm5A16 TRP 67 HE1 0.08 0.07 -0.09 -0.04 10.20 10.22 1mm5A16 TRP 67 HE3 0.04 -0.00 -0.17 -0.04 7.59 7.42 1mm5A16 TRP 67 HZ2 -0.22 0.03 -0.09 -0.04 7.44 7.12 1mm5A16 TRP 67 HZ3 -0.11 0.01 -0.15 -0.04 7.13 6.83 1mm5A16 TRP 67 HH2 -0.32 0.03 -0.12 -0.04 7.19 6.73 1mm5A16 HIS 68 H 0.33 0.44 0.21 -0.55 8.41 8.85 1mm5A16 HIS 68 HA 0.32 0.44 1.08 -0.75 4.63 5.72 1mm5A16 HIS 68 HB2 0.21 -0.15 -0.09 -0.04 3.26 3.19 1mm5A16 HIS 68 HB3 0.14 0.04 0.03 -0.04 3.20 3.37 1mm5A16 HIS 68 HD2 0.26 -0.03 -0.02 -0.04 6.97 7.13 1mm5A16 HIS 68 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.53 1mm5A16 GLY 69 H -0.12 0.38 0.36 -0.55 8.43 8.51 1mm5A16 GLY 69 HA2 0.06 0.04 0.46 -0.51 4.01 4.06 1mm5A16 GLY 69 HA3 -0.00 0.16 0.50 -0.51 4.01 4.15 1mm5A16 LEU 70 H -0.15 0.22 0.33 -0.55 8.37 8.24 1mm5A16 LEU 70 HA -0.31 0.43 1.07 -0.75 4.35 4.79 1mm5A16 LEU 70 HB2 -0.21 -0.07 0.20 -0.04 1.64 1.52 1mm5A16 LEU 70 HB3 -0.26 -0.01 0.14 -0.04 1.64 1.47 1mm5A16 LEU 70 HG -1.50 0.25 0.16 -0.04 1.64 0.50 1mm5A16 LEU 70 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1mm5A16 LEU 70 HD23 -0.26 -0.01 0.03 -0.04 0.89 0.60 1mm5A16 TYR 71 H -0.07 0.19 0.25 -0.55 8.29 8.12 1mm5A16 TYR 71 HA -0.14 0.14 0.88 -0.75 4.56 4.69 1mm5A16 TYR 71 HB2 -0.18 -0.09 0.01 -0.04 3.06 2.76 1mm5A16 TYR 71 HB3 -0.25 0.04 -0.17 -0.04 2.98 2.56 1mm5A16 TYR 71 HD2 -0.41 -0.03 -0.36 -0.04 7.15 6.31 1mm5A16 TYR 71 HE2 -0.27 -0.02 -0.21 -0.04 6.85 6.31 1mm5A16 ALA 72 H -0.02 0.37 0.05 -0.55 8.40 8.25 1mm5A16 ALA 72 HA 0.04 0.49 1.21 -0.75 4.34 5.33 1mm5A16 ALA 72 HB3 0.04 -0.05 0.24 -0.04 1.41 1.60 1mm5A16 MET 73 H 0.09 0.36 0.34 -0.55 8.47 8.72 1mm5A16 MET 73 HA 0.15 0.37 1.18 -0.75 4.52 5.47 1mm5A16 MET 73 HB2 0.07 -0.06 -0.14 -0.04 2.15 1.99 1mm5A16 MET 73 HB3 0.11 -0.01 0.00 -0.04 2.03 2.10 1mm5A16 MET 73 HG2 0.22 -0.00 -0.19 -0.04 2.63 2.61 1mm5A16 MET 73 HG3 0.14 0.10 -0.01 -0.04 2.56 2.76 1mm5A16 MET 73 HE3 0.24 -0.00 -0.15 -0.04 2.10 2.15 1mm5A16 ALA 74 H 0.16 0.42 0.33 -0.55 8.40 8.77 1mm5A16 ALA 74 HA 0.22 0.33 0.89 -0.75 4.34 5.02 1mm5A16 ALA 74 HB3 0.13 -0.02 -0.03 -0.04 1.41 1.45 1mm5A16 PHE 75 H 0.34 0.17 0.22 -0.55 8.34 8.52 1mm5A16 PHE 75 HA 0.18 0.31 1.12 -0.75 4.62 5.48 1mm5A16 PHE 75 HB2 0.12 0.05 0.06 -0.04 3.15 3.34 1mm5A16 PHE 75 HB3 0.13 -0.04 0.13 -0.04 3.06 3.23 1mm5A16 PHE 75 HD2 0.12 -0.05 -0.17 -0.04 7.28 7.14 1mm5A16 PHE 75 HE2 0.12 -0.07 -0.06 -0.04 7.38 7.33 1mm5A16 PHE 75 HZ 0.12 -0.03 -0.08 -0.04 7.32 7.29 1mm5A16 LYS 76 H 0.16 0.33 0.02 -0.55 8.42 8.38 1mm5A16 LYS 76 HA 0.29 0.11 0.76 -0.75 4.32 4.73 1mm5A16 LYS 76 HB2 0.32 -0.01 0.11 -0.04 1.87 2.24 1mm5A16 LYS 76 HB3 0.23 0.09 -0.02 -0.04 1.79 2.05 1mm5A16 LYS 76 HG2 0.28 0.01 -0.10 -0.04 1.46 1.61 1mm5A16 LYS 76 HG3 0.25 -0.13 -0.28 -0.04 1.46 1.26 1mm5A16 LYS 76 HD2 0.32 -0.01 -0.07 -0.04 1.69 1.89 1mm5A16 LYS 76 HD3 0.29 0.03 -0.05 -0.04 1.68 1.91 1mm5A16 LYS 76 HE2 0.11 -0.01 -0.11 -0.04 2.99 2.93 1mm5A16 LYS 76 HE3 0.08 0.02 -0.06 -0.04 2.99 2.99 1mm5A16 ASP 77 H 0.19 0.28 0.01 -0.55 8.40 8.34 1mm5A16 ASP 77 HA 0.18 0.12 0.41 -0.75 4.63 4.59 1mm5A16 ASP 77 HB2 0.12 0.20 0.10 -0.04 2.71 3.09 1mm5A16 ASP 77 HB3 0.10 -0.32 0.07 -0.04 2.70 2.52 1mm5A16 SER 78 H 0.07 0.11 0.16 -0.55 8.46 8.25 1mm5A16 SER 78 HA -0.18 0.22 0.64 -0.75 4.49 4.42 1mm5A16 SER 78 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 1mm5A16 SER 78 HB3 -0.04 0.03 0.03 -0.04 3.93 3.92 1mm5A16 TRP 79 H 0.15 -0.08 -0.07 -0.55 7.97 7.43 1mm5A16 TRP 79 HA -0.01 0.20 0.49 -0.75 4.62 4.54 1mm5A16 TRP 79 HB2 -0.02 -0.08 -0.23 -0.04 3.23 2.86 1mm5A16 TRP 79 HB3 -0.02 -0.01 0.15 -0.04 3.23 3.31 1mm5A16 TRP 79 HD1 -0.02 -0.01 0.07 -0.04 7.22 7.22 1mm5A16 TRP 79 HE1 -0.01 -0.02 0.03 -0.04 10.20 10.15 1mm5A16 TRP 79 HE3 -0.02 -0.06 -0.09 -0.04 7.59 7.38 1mm5A16 TRP 79 HZ2 -0.02 -0.02 0.02 -0.04 7.44 7.38 1mm5A16 TRP 79 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1mm5A16 TRP 79 HH2 -0.02 -0.02 0.01 -0.04 7.19 7.12 1mm5A16 ASN 80 H 0.11 0.05 -0.10 -0.55 8.53 8.04 1mm5A16 ASN 80 HA 0.06 0.25 0.86 -0.75 4.76 5.17 1mm5A16 ASN 80 HB2 0.08 -0.16 0.01 -0.04 2.88 2.77 1mm5A16 ASN 80 HB3 0.04 0.16 0.18 -0.04 2.79 3.13 1mm5A16 ASN 80 HD21 -0.02 -0.03 0.18 -0.04 7.03 7.12 1mm5A16 ASN 80 HD22 -0.02 0.03 0.07 -0.04 7.74 7.78 1mm5A16 LYS 81 H -0.06 0.11 0.16 -0.55 8.42 8.07 1mm5A16 LYS 81 HA -0.18 0.19 0.80 -0.75 4.32 4.37 1mm5A16 LYS 81 HB2 -0.28 -0.00 0.12 -0.04 1.87 1.67 1mm5A16 LYS 81 HB3 -0.79 0.05 0.18 -0.04 1.79 1.18 1mm5A16 LYS 81 HG2 -0.35 0.04 -0.04 -0.04 1.46 1.07 1mm5A16 LYS 81 HG3 -0.24 -0.01 -0.01 -0.04 1.46 1.16 1mm5A16 LYS 81 HD2 -0.67 0.04 0.05 -0.04 1.69 1.07 1mm5A16 LYS 81 HD3 -0.85 -0.00 0.04 -0.04 1.68 0.82 1mm5A16 LYS 81 HE2 -0.19 -0.00 -0.01 -0.04 2.99 2.74 1mm5A16 LYS 81 HE3 -0.22 0.00 0.01 -0.04 2.99 2.74 1mm5A16 TRP 82 H -0.73 0.08 0.18 -0.55 7.97 6.95 1mm5A16 TRP 82 HA 0.12 0.35 0.66 -0.75 4.62 5.01 1mm5A16 TRP 82 HB2 0.09 -0.03 -0.05 -0.04 3.23 3.20 1mm5A16 TRP 82 HB3 0.08 0.01 0.01 -0.04 3.23 3.29 1mm5A16 TRP 82 HD1 0.05 0.02 -0.17 -0.04 7.22 7.08 1mm5A16 TRP 82 HE1 0.03 0.01 0.01 -0.04 10.20 10.20 1mm5A16 TRP 82 HE3 0.05 0.02 0.03 -0.04 7.59 7.65 1mm5A16 TRP 82 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 1mm5A16 TRP 82 HZ3 0.03 0.02 0.01 -0.04 7.13 7.16 1mm5A16 TRP 82 HH2 0.02 0.01 0.01 -0.04 7.19 7.19 1mm5A16 GLU 83 H 0.36 0.12 0.27 -0.55 8.60 8.80 1mm5A16 GLU 83 HA 0.15 0.24 1.02 -0.75 4.29 4.95 1mm5A16 GLU 83 HB2 0.25 -0.11 0.28 -0.04 2.09 2.48 1mm5A16 GLU 83 HB3 0.12 0.06 0.09 -0.04 1.99 2.22 1mm5A16 GLU 83 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1mm5A16 GLU 83 HG3 0.10 0.04 -0.25 -0.04 2.34 2.20 1mm5A16 PRO 84 HA 0.17 0.25 0.68 -0.51 4.44 5.03 1mm5A16 PRO 84 HB2 0.13 0.02 0.01 -0.04 2.28 2.40 1mm5A16 PRO 84 HB3 0.20 0.01 0.10 -0.04 2.02 2.28 1mm5A16 PRO 84 HG2 0.12 -0.04 0.12 -0.04 2.03 2.19 1mm5A16 PRO 84 HG3 0.23 0.03 0.07 -0.04 2.03 2.31 1mm5A16 PRO 84 HD2 0.14 0.11 0.30 -0.04 3.68 4.18 1mm5A16 PRO 84 HD3 0.39 0.19 -0.01 -0.04 3.65 4.18 1mm5A16 ILE 85 H 0.10 0.28 0.41 -0.55 8.25 8.49 1mm5A16 ILE 85 HA 0.07 0.05 0.93 -0.75 4.18 4.47 1mm5A16 ILE 85 HB 0.07 -0.16 0.13 -0.04 1.89 1.89 1mm5A16 ILE 85 HG12 0.08 -0.00 -0.10 -0.04 1.49 1.42 1mm5A16 ILE 85 HG13 0.13 0.13 -0.59 -0.04 1.21 0.84 1mm5A16 ILE 85 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1mm5A16 ILE 85 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.78 1mm5A16 ALA 86 H 0.06 0.36 0.20 -0.55 8.40 8.48 1mm5A16 ALA 86 HA 0.00 0.40 1.09 -0.75 4.34 5.08 1mm5A16 ALA 86 HB3 0.05 -0.01 0.04 -0.04 1.41 1.46 1mm5A16 GLY 87 H -0.03 0.16 0.37 -0.55 8.43 8.39 1mm5A16 GLY 87 HA2 0.16 0.09 1.09 -0.51 4.01 4.84 1mm5A16 GLY 87 HA3 0.03 0.12 0.58 -0.51 4.01 4.23 1mm5A16 TYR 88 H 0.21 0.53 0.23 -0.55 8.29 8.72 1mm5A16 TYR 88 HA 0.12 0.33 1.04 -0.75 4.56 5.29 1mm5A16 TYR 88 HB2 0.12 -0.07 0.07 -0.04 3.06 3.13 1mm5A16 TYR 88 HB3 0.22 0.02 0.03 -0.04 2.98 3.21 1mm5A16 TYR 88 HD2 0.18 -0.07 -0.21 -0.04 7.15 7.00 1mm5A16 TYR 88 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.76 1mm5A16 GLY 89 H 0.12 0.63 0.34 -0.55 8.43 8.97 1mm5A16 GLY 89 HA2 0.25 0.12 1.11 -0.51 4.01 4.98 1mm5A16 GLY 89 HA3 0.23 -0.01 0.29 -0.51 4.01 4.01 1mm5A16 TRP 90 H 0.16 0.43 0.24 -0.55 7.97 8.25 1mm5A16 TRP 90 HA 0.14 0.44 1.01 -0.75 4.62 5.45 1mm5A16 TRP 90 HB2 0.27 -0.02 0.07 -0.04 3.23 3.51 1mm5A16 TRP 90 HB3 0.29 0.03 -0.06 -0.04 3.23 3.46 1mm5A16 TRP 90 HD1 0.09 -0.04 0.16 -0.04 7.22 7.39 1mm5A16 TRP 90 HE1 0.13 -0.06 0.06 -0.04 10.20 10.28 1mm5A16 TRP 90 HE3 0.19 0.03 -0.04 -0.04 7.59 7.73 1mm5A16 TRP 90 HZ2 -0.21 -0.01 0.01 -0.04 7.44 7.19 1mm5A16 TRP 90 HZ3 0.13 0.01 0.00 -0.04 7.13 7.23 1mm5A16 TRP 90 HH2 -0.14 -0.00 0.00 -0.04 7.19 7.01 1mm5A16 GLU 91 H 0.30 0.59 0.32 -0.55 8.60 9.26 1mm5A16 GLU 91 HA -0.12 0.16 0.75 -0.75 4.29 4.33 1mm5A16 GLU 91 HB2 -0.13 -0.07 -0.29 -0.04 2.09 1.56 1mm5A16 GLU 91 HB3 -0.15 0.02 -0.28 -0.04 1.99 1.54 1mm5A16 GLU 91 HG2 0.16 0.05 -0.14 -0.04 2.34 2.38 1mm5A16 GLU 91 HG3 -0.09 -0.01 -0.32 -0.04 2.34 1.87 1mm5A16 SER 92 H -0.09 0.40 0.12 -0.55 8.46 8.34 1mm5A16 SER 92 HA 0.02 0.18 1.05 -0.75 4.49 4.98 1mm5A16 SER 92 HB2 -0.03 -0.03 0.29 -0.04 3.95 4.15 1mm5A16 SER 92 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 1mm5A16 THR 93 H -0.50 0.21 0.04 -0.55 8.28 7.48 1mm5A16 THR 93 HA -0.16 0.22 0.87 -0.75 4.39 4.56 1mm5A16 THR 93 HB -0.62 0.06 -0.23 -0.04 4.32 3.48 1mm5A16 THR 93 HG23 -0.56 -0.01 -0.30 -0.04 1.22 0.31 1mm5A16 TRP 94 H 0.15 0.63 0.35 -0.55 7.97 8.55 1mm5A16 TRP 94 HA -0.00 0.17 0.93 -0.75 4.62 4.97 1mm5A16 TRP 94 HB2 -0.01 -0.02 -0.09 -0.04 3.23 3.07 1mm5A16 TRP 94 HB3 0.01 0.00 0.00 -0.04 3.23 3.20 1mm5A16 TRP 94 HD1 0.02 -0.02 -0.00 -0.04 7.22 7.18 1mm5A16 TRP 94 HE1 0.03 -0.03 0.03 -0.04 10.20 10.19 1mm5A16 TRP 94 HE3 0.06 0.31 0.19 -0.04 7.59 8.10 1mm5A16 TRP 94 HZ2 0.05 -0.02 0.03 -0.04 7.44 7.45 1mm5A16 TRP 94 HZ3 0.14 -0.03 0.06 -0.04 7.13 7.25 1mm5A16 TRP 94 HH2 0.08 -0.02 0.03 -0.04 7.19 7.23 1mm5A16 ARG 95 H -0.94 0.16 0.22 -0.55 8.46 7.35 1mm5A16 ARG 95 HA -0.02 0.20 1.08 -0.75 4.34 4.85 1mm5A16 ARG 95 HB2 -0.11 -0.05 0.20 -0.04 1.90 1.90 1mm5A16 ARG 95 HB3 -0.12 0.06 0.04 -0.04 1.80 1.74 1mm5A16 ARG 95 HG2 -0.72 -0.06 0.14 -0.04 1.67 0.99 1mm5A16 ARG 95 HG3 -0.28 0.00 0.02 -0.04 1.67 1.37 1mm5A16 ARG 95 HD2 -0.53 -0.01 0.02 -0.04 3.22 2.66 1mm5A16 ARG 95 HD3 -0.22 0.05 -0.01 -0.04 3.22 3.00 1mm5A16 PRO 96 HA 0.00 0.13 0.44 -0.51 4.44 4.50 1mm5A16 PRO 96 HB2 -0.05 -0.15 0.12 -0.04 2.28 2.17 1mm5A16 PRO 96 HB3 -0.04 0.10 0.14 -0.04 2.02 2.18 1mm5A16 PRO 96 HG2 -0.06 -0.10 0.02 -0.04 2.03 1.85 1mm5A16 PRO 96 HG3 -0.09 0.09 0.06 -0.04 2.03 2.05 1mm5A16 PRO 96 HD2 -0.02 0.20 0.29 -0.04 3.68 4.11 1mm5A16 PRO 96 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1mm5A16 LEU 97 H -0.01 0.14 0.18 -0.55 8.37 8.13 1mm5A16 LEU 97 HA -0.02 0.15 0.41 -0.75 4.35 4.13 1mm5A16 LEU 97 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.69 1mm5A16 LEU 97 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.65 1mm5A16 LEU 97 HG 0.03 0.05 0.07 -0.04 1.64 1.74 1mm5A16 LEU 97 HD13 0.04 0.00 0.06 -0.04 0.93 1.00 1mm5A16 LEU 97 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1mm5A16 ALA 98 H -0.04 -0.03 -0.28 -0.55 8.40 7.50 1mm5A16 ALA 98 HA -0.03 0.07 0.35 -0.75 4.34 3.97 1mm5A16 ALA 98 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 1mm5A16 ASP 99 H -0.06 0.16 -0.56 -0.55 8.40 7.39 1mm5A16 ASP 99 HA -0.09 0.02 0.32 -0.75 4.63 4.12 1mm5A16 ASP 99 HB2 -0.05 0.17 -0.32 -0.04 2.71 2.47 1mm5A16 ASP 99 HB3 -0.05 -0.07 0.09 -0.04 2.70 2.63 1mm5A16 GLU 100 H -0.03 0.24 0.12 -0.55 8.60 8.39 1mm5A16 GLU 100 HA -0.01 0.19 0.62 -0.75 4.29 4.34 1mm5A16 GLU 100 HB2 0.00 -0.02 -0.10 -0.04 2.09 1.93 1mm5A16 GLU 100 HB3 0.02 -0.20 0.15 -0.04 1.99 1.92 1mm5A16 GLU 100 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1mm5A16 GLU 100 HG3 -0.02 0.19 -0.51 -0.04 2.34 1.95 1mm5A16 ASN 101 H 0.03 0.15 0.14 -0.55 8.53 8.31 1mm5A16 ASN 101 HA 0.06 0.11 0.41 -0.75 4.76 4.58 1mm5A16 ASN 101 HB2 0.08 -0.09 -0.02 -0.04 2.88 2.81 1mm5A16 ASN 101 HB3 0.05 0.05 0.11 -0.04 2.79 2.96 1mm5A16 ASN 101 HD21 0.20 0.03 -0.10 -0.04 7.03 7.12 1mm5A16 ASN 101 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 1mm5A16 PHE 102 H 0.14 -0.06 -0.20 -0.55 8.34 7.66 1mm5A16 PHE 102 HA -0.11 0.24 0.66 -0.75 4.62 4.66 1mm5A16 PHE 102 HB2 -0.10 -0.07 0.10 -0.04 3.15 3.04 1mm5A16 PHE 102 HB3 -0.07 -0.05 0.06 -0.04 3.06 2.96 1mm5A16 PHE 102 HD2 -0.12 -0.03 -0.20 -0.04 7.28 6.90 1mm5A16 PHE 102 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 1mm5A16 PHE 102 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.19 1mm5A16 HIS 103 H -0.58 0.57 0.41 -0.55 8.41 8.26 1mm5A16 HIS 103 HA 0.10 0.16 0.84 -0.75 4.63 4.98 1mm5A16 HIS 103 HB2 -0.10 -0.03 -0.15 -0.04 3.26 2.94 1mm5A16 HIS 103 HB3 -0.03 0.09 -0.22 -0.04 3.20 2.99 1mm5A16 HIS 103 HD2 -0.01 0.07 -0.05 -0.04 6.97 6.95 1mm5A16 HIS 103 HE1 -0.09 -0.04 -0.20 -0.04 7.75 7.39 1mm5A16 LEU 104 H 0.16 0.57 0.35 -0.55 8.37 8.90 1mm5A16 LEU 104 HA 0.09 0.27 1.15 -0.75 4.35 5.11 1mm5A16 LEU 104 HB2 0.24 -0.06 -0.03 -0.04 1.64 1.74 1mm5A16 LEU 104 HB3 0.11 -0.02 0.08 -0.04 1.64 1.77 1mm5A16 LEU 104 HG 0.10 0.05 0.23 -0.04 1.64 1.98 1mm5A16 LEU 104 HD13 0.17 -0.02 0.00 -0.04 0.93 1.05 1mm5A16 LEU 104 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1mm5A16 GLY 105 H -0.01 0.61 0.43 -0.55 8.43 8.92 1mm5A16 GLY 105 HA2 -0.03 0.17 0.84 -0.51 4.01 4.48 1mm5A16 GLY 105 HA3 -0.13 -0.03 0.31 -0.51 4.01 3.65 1mm5A16 LEU 106 H -0.10 0.43 0.33 -0.55 8.37 8.48 1mm5A16 LEU 106 HA -0.15 0.06 0.96 -0.75 4.35 4.47 1mm5A16 LEU 106 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.60 1mm5A16 LEU 106 HB3 -0.20 0.06 0.07 -0.04 1.64 1.54 1mm5A16 LEU 106 HG -0.05 0.13 -0.36 -0.04 1.64 1.32 1mm5A16 LEU 106 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1mm5A16 LEU 106 HD23 -0.08 -0.00 0.05 -0.04 0.89 0.81 1mm5A16 GLY 107 H -0.35 0.52 0.42 -0.55 8.43 8.48 1mm5A16 GLY 107 HA2 -0.59 0.08 0.68 -0.51 4.01 3.67 1mm5A16 GLY 107 HA3 -0.41 0.04 0.64 -0.51 4.01 3.78 1mm5A16 PHE 108 H -0.96 0.68 0.40 -0.55 8.34 7.91 1mm5A16 PHE 108 HA -0.24 -0.03 1.13 -0.75 4.62 4.72 1mm5A16 PHE 108 HB2 -0.68 0.01 0.17 -0.04 3.15 2.61 1mm5A16 PHE 108 HB3 -0.05 0.00 -0.03 -0.04 3.06 2.94 1mm5A16 PHE 108 HD2 -0.83 0.00 0.00 -0.04 7.28 6.42 1mm5A16 PHE 108 HE2 -0.13 0.00 -0.02 -0.04 7.38 7.19 1mm5A16 PHE 108 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 1mm5A16 THR 109 H -0.04 0.38 0.32 -0.55 8.28 8.39 1mm5A16 THR 109 HA 0.01 0.01 0.94 -0.75 4.39 4.60 1mm5A16 THR 109 HB -0.15 0.11 0.13 -0.04 4.32 4.37 1mm5A16 THR 109 HG23 -0.52 0.01 -0.19 -0.04 1.22 0.48 1mm5A16 ALA 110 H 0.18 0.37 0.33 -0.55 8.40 8.74 1mm5A16 ALA 110 HA 0.05 0.28 1.12 -0.75 4.34 5.03 1mm5A16 ALA 110 HB3 0.20 -0.01 0.10 -0.04 1.41 1.66 1mm5A16 GLY 111 H 0.04 0.59 0.40 -0.55 8.43 8.91 1mm5A16 GLY 111 HA2 0.11 -0.10 0.63 -0.51 4.01 4.14 1mm5A16 GLY 111 HA3 -0.01 0.08 0.38 -0.51 4.01 3.94 1mm5A16 VAL 112 H 0.08 0.45 0.24 -0.55 8.24 8.46 1mm5A16 VAL 112 HA 0.05 0.42 0.97 -0.75 4.13 4.81 1mm5A16 VAL 112 HB 0.08 -0.10 -0.10 -0.04 2.12 1.96 1mm5A16 VAL 112 HG13 0.08 -0.03 -0.28 -0.04 0.97 0.69 1mm5A16 VAL 112 HG23 0.13 -0.03 0.04 -0.04 0.95 1.05 1mm5A16 THR 113 H 0.05 0.26 0.25 -0.55 8.28 8.29 1mm5A16 THR 113 HA 0.05 0.16 1.06 -0.75 4.39 4.91 1mm5A16 THR 113 HB 0.03 0.09 -0.04 -0.04 4.32 4.36 1mm5A16 THR 113 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1mm5A16 ALA 114 H 0.06 0.45 0.27 -0.55 8.40 8.63 1mm5A16 ALA 114 HA 0.03 -0.02 0.50 -0.75 4.34 4.10 1mm5A16 ALA 114 HB3 0.05 0.07 0.14 -0.04 1.41 1.63 1mm5A16 ARG 115 H -0.00 0.21 0.24 -0.55 8.46 8.36 1mm5A16 ARG 115 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1mm5A16 ARG 115 HB2 0.02 0.00 -0.17 -0.04 1.90 1.72 1mm5A16 ARG 115 HB3 0.02 0.05 -0.10 -0.04 1.80 1.73 1mm5A16 ARG 115 HG2 0.01 0.19 -0.05 -0.04 1.67 1.78 1mm5A16 ARG 115 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 1mm5A16 ARG 115 HD2 0.00 -0.18 0.20 -0.04 3.22 3.20 1mm5A16 ARG 115 HD3 -0.00 0.03 0.12 -0.04 3.22 3.33 1mm5A16 ASP 116 H -0.00 0.19 0.14 -0.55 8.40 8.18 1mm5A16 ASP 116 HA -0.00 0.08 0.86 -0.75 4.63 4.81 1mm5A16 ASP 116 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1mm5A16 ASP 116 HB3 -0.01 0.01 -0.06 -0.04 2.70 2.60 1mm5A16 ASN 117 H 0.08 -0.06 0.06 -0.55 8.53 8.05 1mm5A16 ASN 117 HA 0.11 0.21 0.72 -0.75 4.76 5.05 1mm5A16 ASN 117 HB2 0.08 0.13 -0.25 -0.04 2.88 2.80 1mm5A16 ASN 117 HB3 0.15 -0.16 0.11 -0.04 2.79 2.85 1mm5A16 ASN 117 HD21 0.06 0.14 0.15 -0.04 7.03 7.33 1mm5A16 ASN 117 HD22 0.05 -0.02 0.04 -0.04 7.74 7.76 1mm5A16 TRP 118 H 0.25 -0.12 0.21 -0.55 7.97 7.77 1mm5A16 TRP 118 HA 0.01 0.30 0.99 -0.75 4.62 5.16 1mm5A16 TRP 118 HB2 0.01 0.03 -0.01 -0.04 3.23 3.22 1mm5A16 TRP 118 HB3 0.03 -0.08 0.07 -0.04 3.23 3.21 1mm5A16 TRP 118 HD1 0.02 -0.02 -0.05 -0.04 7.22 7.13 1mm5A16 TRP 118 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1mm5A16 TRP 118 HE3 0.00 0.19 0.11 -0.04 7.59 7.85 1mm5A16 TRP 118 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 1mm5A16 TRP 118 HZ3 0.00 0.01 0.05 -0.04 7.13 7.15 1mm5A16 TRP 118 HH2 0.00 -0.01 0.02 -0.04 7.19 7.17 1mm5A16 ASN 119 H 0.20 -0.20 0.22 -0.55 8.53 8.21 1mm5A16 ASN 119 HA -0.02 0.16 0.51 -0.75 4.76 4.65 1mm5A16 ASN 119 HB2 0.04 0.04 0.05 -0.04 2.88 2.97 1mm5A16 ASN 119 HB3 -0.08 0.21 -0.05 -0.04 2.79 2.82 1mm5A16 ASN 119 HD21 0.26 0.03 -0.35 -0.04 7.03 6.93 1mm5A16 ASN 119 HD22 0.33 0.06 -0.07 -0.04 7.74 8.02 1mm5A16 TYR 120 H 0.21 0.02 0.12 -0.55 8.29 8.09 1mm5A16 TYR 120 HA 0.05 0.18 0.55 -0.75 4.56 4.58 1mm5A16 TYR 120 HB2 0.04 0.03 -0.28 -0.04 3.06 2.80 1mm5A16 TYR 120 HB3 0.05 0.00 0.19 -0.04 2.98 3.18 1mm5A16 TYR 120 HD2 0.03 0.00 -0.02 -0.04 7.15 7.12 1mm5A16 TYR 120 HE2 0.04 -0.00 -0.00 -0.04 6.85 6.84 1mm5A16 ILE 121 H 0.14 -0.02 0.11 -0.55 8.25 7.92 1mm5A16 ILE 121 HA 0.14 0.26 0.95 -0.75 4.18 4.78 1mm5A16 ILE 121 HB 0.10 -0.06 0.20 -0.04 1.89 2.09 1mm5A16 ILE 121 HG12 0.13 0.15 -0.04 -0.04 1.49 1.69 1mm5A16 ILE 121 HG13 0.21 -0.44 0.09 -0.04 1.21 1.02 1mm5A16 ILE 121 HG23 0.05 0.08 -0.02 -0.04 0.93 1.00 1mm5A16 ILE 121 HD13 0.11 0.03 0.02 -0.04 0.88 0.99 1mm5A16 PRO 122 HA 0.08 0.13 0.50 -0.51 4.44 4.64 1mm5A16 PRO 122 HB2 0.10 -0.02 -0.06 -0.04 2.28 2.26 1mm5A16 PRO 122 HB3 0.16 0.01 0.04 -0.04 2.02 2.19 1mm5A16 PRO 122 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 1mm5A16 PRO 122 HG3 0.14 0.04 0.04 -0.04 2.03 2.21 1mm5A16 PRO 122 HD2 0.12 0.06 0.31 -0.04 3.68 4.13 1mm5A16 PRO 122 HD3 0.30 0.25 -0.04 -0.04 3.65 4.13 1mm5A16 LEU 123 H 0.05 0.37 0.24 -0.55 8.37 8.49 1mm5A16 LEU 123 HA 0.03 0.23 0.88 -0.75 4.35 4.74 1mm5A16 LEU 123 HB2 0.03 0.02 0.05 -0.04 1.64 1.69 1mm5A16 LEU 123 HB3 0.03 -0.10 0.23 -0.04 1.64 1.76 1mm5A16 LEU 123 HG 0.02 0.15 -0.13 -0.04 1.64 1.64 1mm5A16 LEU 123 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1mm5A16 LEU 123 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1mm5A16 PRO 124 HA 0.04 0.07 0.44 -0.51 4.44 4.48 1mm5A16 PRO 124 HB2 0.03 -0.00 -0.06 -0.04 2.28 2.21 1mm5A16 PRO 124 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 1mm5A16 PRO 124 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1mm5A16 PRO 124 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1mm5A16 PRO 124 HD2 0.03 0.08 0.30 -0.04 3.68 4.04 1mm5A16 PRO 124 HD3 0.04 0.29 0.02 -0.04 3.65 3.96 1mm5A16 VAL 125 H 0.04 0.37 0.31 -0.55 8.24 8.40 1mm5A16 VAL 125 HA 0.02 0.06 0.75 -0.75 4.13 4.21 1mm5A16 VAL 125 HB -0.00 0.00 0.06 -0.04 2.12 2.14 1mm5A16 VAL 125 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1mm5A16 VAL 125 HG23 0.01 0.07 -0.27 -0.04 0.95 0.72 1mm5A16 LEU 126 H 0.04 0.17 0.16 -0.55 8.37 8.19 1mm5A16 LEU 126 HA 0.09 0.11 0.92 -0.75 4.35 4.71 1mm5A16 LEU 126 HB2 0.06 -0.01 0.13 -0.04 1.64 1.77 1mm5A16 LEU 126 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 1mm5A16 LEU 126 HG 0.14 0.02 -0.02 -0.04 1.64 1.74 1mm5A16 LEU 126 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 1mm5A16 LEU 126 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1mm5A16 LEU 127 H 0.10 0.26 0.07 -0.55 8.37 8.25 1mm5A16 LEU 127 HA 0.09 0.18 0.78 -0.75 4.35 4.64 1mm5A16 LEU 127 HB2 -0.01 -0.03 -0.23 -0.04 1.64 1.32 1mm5A16 LEU 127 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.60 1mm5A16 LEU 127 HG 0.02 -0.08 -0.07 -0.04 1.64 1.47 1mm5A16 LEU 127 HD13 0.13 0.01 0.03 -0.04 0.93 1.05 1mm5A16 LEU 127 HD23 0.04 0.00 0.06 -0.04 0.89 0.95 1mm5A16 PRO 128 HA 0.02 -0.02 0.70 -0.51 4.44 4.64 1mm5A16 PRO 128 HB2 0.07 -0.01 0.14 -0.04 2.28 2.44 1mm5A16 PRO 128 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 1mm5A16 PRO 128 HG2 0.11 0.04 0.14 -0.04 2.03 2.28 1mm5A16 PRO 128 HG3 0.24 -0.00 0.10 -0.04 2.03 2.33 1mm5A16 PRO 128 HD2 0.14 0.32 0.37 -0.04 3.68 4.47 1mm5A16 PRO 128 HD3 0.13 0.13 0.19 -0.04 3.65 4.06 1mm5A16 LEU 129 H -0.21 0.29 0.46 -0.55 8.37 8.36 1mm5A16 LEU 129 HA 0.02 0.37 1.00 -0.75 4.35 4.98 1mm5A16 LEU 129 HB2 -0.07 -0.13 -0.01 -0.04 1.64 1.39 1mm5A16 LEU 129 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 1mm5A16 LEU 129 HG 0.13 0.20 0.07 -0.04 1.64 2.00 1mm5A16 LEU 129 HD13 -0.00 0.06 -0.27 -0.04 0.93 0.68 1mm5A16 LEU 129 HD23 -0.00 -0.02 -0.20 -0.04 0.89 0.63 1mm5A16 ALA 130 H 0.02 0.43 0.36 -0.55 8.40 8.67 1mm5A16 ALA 130 HA -0.11 0.02 0.96 -0.75 4.34 4.46 1mm5A16 ALA 130 HB3 -0.02 0.07 0.12 -0.04 1.41 1.53 1mm5A16 SER 131 H -0.05 0.36 0.04 -0.55 8.46 8.25 1mm5A16 SER 131 HA 0.04 0.19 0.87 -0.75 4.49 4.83 1mm5A16 SER 131 HB2 -0.14 -0.09 -0.12 -0.04 3.95 3.56 1mm5A16 SER 131 HB3 -0.12 0.03 -0.20 -0.04 3.93 3.61 1mm5A16 VAL 132 H 0.11 0.51 0.09 -0.55 8.24 8.40 1mm5A16 VAL 132 HA 0.03 0.24 1.02 -0.75 4.13 4.67 1mm5A16 VAL 132 HB 0.13 0.07 0.19 -0.04 2.12 2.48 1mm5A16 VAL 132 HG13 0.02 -0.01 0.02 -0.04 0.97 0.97 1mm5A16 VAL 132 HG23 0.07 0.01 -0.16 -0.04 0.95 0.84 1mm5A16 GLY 133 H -0.27 0.56 0.32 -0.55 8.43 8.49 1mm5A16 GLY 133 HA2 -0.23 0.04 0.49 -0.51 4.01 3.81 1mm5A16 GLY 133 HA3 -0.20 0.11 0.58 -0.51 4.01 3.99 1mm5A16 TYR 134 H -0.53 0.76 0.23 -0.55 8.29 8.20 1mm5A16 TYR 134 HA -0.59 0.33 0.42 -0.75 4.56 3.96 1mm5A16 TYR 134 HB2 -0.16 -0.13 -0.20 -0.04 3.06 2.53 1mm5A16 TYR 134 HB3 -0.51 0.11 -0.12 -0.04 2.98 2.41 1mm5A16 TYR 134 HD2 -0.25 -0.01 -0.21 -0.04 7.15 6.64 1mm5A16 TYR 134 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.74 1mm5A16 GLY 135 H -0.02 0.33 0.14 -0.55 8.43 8.33 1mm5A16 GLY 135 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 1mm5A16 GLY 135 HA3 -0.04 0.08 0.52 -0.51 4.01 4.06 1mm5A16 PRO 136 HA -0.26 0.09 0.47 -0.51 4.44 4.24 1mm5A16 PRO 136 HB2 -0.32 0.01 0.04 -0.04 2.28 1.97 1mm5A16 PRO 136 HB3 -0.19 0.07 0.18 -0.04 2.02 2.05 1mm5A16 PRO 136 HG2 -0.06 0.03 0.10 -0.04 2.03 2.06 1mm5A16 PRO 136 HG3 -0.12 0.04 0.12 -0.04 2.03 2.03 1mm5A16 PRO 136 HD2 -0.14 0.16 0.27 -0.04 3.68 3.93 1mm5A16 PRO 136 HD3 -0.07 0.04 0.28 -0.04 3.65 3.85 1mm5A16 VAL 137 H -0.44 0.30 -0.57 -0.55 8.24 6.98 1mm5A16 VAL 137 HA -0.52 0.19 0.97 -0.75 4.13 4.02 1mm5A16 VAL 137 HB -0.27 -0.02 -0.02 -0.04 2.12 1.77 1mm5A16 VAL 137 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 1mm5A16 VAL 137 HG23 -1.24 -0.08 0.16 -0.04 0.95 -0.26 1mm5A16 THR 138 H -0.06 0.39 0.18 -0.55 8.28 8.23 1mm5A16 THR 138 HA 0.02 0.07 0.85 -0.75 4.39 4.57 1mm5A16 THR 138 HB 0.09 0.10 0.16 -0.04 4.32 4.62 1mm5A16 THR 138 HG23 0.12 -0.01 -0.25 -0.04 1.22 1.03 1mm5A16 PHE 139 H 0.13 0.43 0.12 -0.55 8.34 8.47 1mm5A16 PHE 139 HA 0.07 0.21 1.05 -0.75 4.62 5.20 1mm5A16 PHE 139 HB2 0.00 -0.10 0.09 -0.04 3.15 3.10 1mm5A16 PHE 139 HB3 -0.01 0.22 0.32 -0.04 3.06 3.55 1mm5A16 PHE 139 HD2 0.03 -0.04 -0.17 -0.04 7.28 7.05 1mm5A16 PHE 139 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.19 1mm5A16 PHE 139 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.21 1mm5A16 GLN 140 H -0.20 0.45 0.30 -0.55 8.47 8.48 1mm5A16 GLN 140 HA 0.09 0.19 1.06 -0.75 4.36 4.95 1mm5A16 GLN 140 HB2 0.10 0.09 0.10 -0.04 2.15 2.40 1mm5A16 GLN 140 HB3 0.10 -0.11 -0.05 -0.04 2.02 1.92 1mm5A16 GLN 140 HG2 0.12 0.07 0.06 -0.04 2.40 2.61 1mm5A16 GLN 140 HG3 0.28 -0.01 -0.19 -0.04 2.39 2.43 1mm5A16 GLN 140 HE21 0.20 -0.04 -0.53 -0.04 6.97 6.56 1mm5A16 GLN 140 HE22 0.37 0.02 -0.29 -0.04 7.69 7.75 1mm5A16 MET 141 H 0.10 0.19 0.29 -0.55 8.47 8.51 1mm5A16 MET 141 HA 0.09 0.22 1.03 -0.75 4.52 5.11 1mm5A16 MET 141 HB2 0.17 -0.01 0.01 -0.04 2.15 2.28 1mm5A16 MET 141 HB3 0.06 -0.02 -0.02 -0.04 2.03 2.02 1mm5A16 MET 141 HG2 -0.01 0.05 -0.02 -0.04 2.63 2.61 1mm5A16 MET 141 HG3 0.14 0.02 0.02 -0.04 2.56 2.70 1mm5A16 MET 141 HE3 -0.19 -0.00 -0.04 -0.04 2.10 1.83 1mm5A16 THR 142 H 0.19 0.31 0.30 -0.55 8.28 8.53 1mm5A16 THR 142 HA 0.20 0.34 1.13 -0.75 4.39 5.30 1mm5A16 THR 142 HB 0.56 -0.12 0.17 -0.04 4.32 4.89 1mm5A16 THR 142 HG23 0.27 0.00 -0.07 -0.04 1.22 1.38 1mm5A16 TYR 143 H 0.25 0.50 0.27 -0.55 8.29 8.76 1mm5A16 TYR 143 HA 0.24 0.20 1.07 -0.75 4.56 5.31 1mm5A16 TYR 143 HB2 0.06 -0.01 -0.06 -0.04 3.06 3.02 1mm5A16 TYR 143 HB3 0.09 -0.01 0.10 -0.04 2.98 3.12 1mm5A16 TYR 143 HD2 0.08 -0.01 -0.13 -0.04 7.15 7.06 1mm5A16 TYR 143 HE2 0.10 -0.03 -0.11 -0.04 6.85 6.77 1mm5A16 ILE 144 H 0.39 0.45 0.18 -0.55 8.25 8.71 1mm5A16 ILE 144 HA 0.18 0.26 0.97 -0.75 4.18 4.84 1mm5A16 ILE 144 HB 0.15 -0.13 0.20 -0.04 1.89 2.07 1mm5A16 ILE 144 HG12 0.14 -0.00 -0.09 -0.04 1.49 1.49 1mm5A16 ILE 144 HG13 0.16 0.09 -0.21 -0.04 1.21 1.21 1mm5A16 ILE 144 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 1mm5A16 ILE 144 HD13 0.33 0.05 -0.26 -0.04 0.88 0.96 1mm5A16 PRO 145 HA 0.09 0.03 0.40 -0.51 4.44 4.45 1mm5A16 PRO 145 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.19 1mm5A16 PRO 145 HB3 -0.05 0.03 0.02 -0.04 2.02 1.98 1mm5A16 PRO 145 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 1mm5A16 PRO 145 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1mm5A16 PRO 145 HD2 0.11 0.13 0.32 -0.04 3.68 4.19 1mm5A16 PRO 145 HD3 0.14 0.27 -0.08 -0.04 3.65 3.93 1mm5A16 GLY 146 H 0.06 0.13 -0.08 -0.55 8.43 8.00 1mm5A16 GLY 146 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 1mm5A16 GLY 146 HA3 0.05 0.32 0.17 -0.51 4.01 4.05 1mm5A16 THR 147 H 0.06 0.19 0.01 -0.55 8.28 7.98 1mm5A16 THR 147 HA 0.08 0.06 0.40 -0.75 4.39 4.17 1mm5A16 THR 147 HB 0.08 0.03 0.14 -0.04 4.32 4.53 1mm5A16 THR 147 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 1mm5A16 TYR 148 H 0.13 0.35 0.33 -0.55 8.29 8.55 1mm5A16 TYR 148 HA 0.05 0.20 0.46 -0.75 4.56 4.51 1mm5A16 TYR 148 HB2 0.03 0.14 -0.24 -0.04 3.06 2.95 1mm5A16 TYR 148 HB3 0.03 -0.17 0.09 -0.04 2.98 2.89 1mm5A16 TYR 148 HD2 0.04 0.02 0.03 -0.04 7.15 7.20 1mm5A16 TYR 148 HE2 0.04 -0.01 0.00 -0.04 6.85 6.83 1mm5A16 ASN 149 H 0.20 0.12 0.17 -0.55 8.53 8.47 1mm5A16 ASN 149 HA 0.03 0.12 0.44 -0.75 4.76 4.60 1mm5A16 ASN 149 HB2 0.09 -0.05 0.18 -0.04 2.88 3.06 1mm5A16 ASN 149 HB3 0.05 0.06 -0.01 -0.04 2.79 2.85 1mm5A16 ASN 149 HD21 0.25 -0.09 0.07 -0.04 7.03 7.22 1mm5A16 ASN 149 HD22 0.17 0.03 0.02 -0.04 7.74 7.91 1mm5A16 ASN 150 H 0.06 0.04 -0.05 -0.55 8.53 8.03 1mm5A16 ASN 150 HA 0.02 0.18 0.70 -0.75 4.76 4.90 1mm5A16 ASN 150 HB2 0.04 -0.03 0.10 -0.04 2.88 2.96 1mm5A16 ASN 150 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 1mm5A16 ASN 150 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1mm5A16 ASN 150 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1mm5A16 GLY 151 H -0.00 0.37 -0.92 -0.55 8.43 7.34 1mm5A16 GLY 151 HA2 0.05 0.27 0.61 -0.51 4.01 4.43 1mm5A16 GLY 151 HA3 0.06 -0.35 0.19 -0.51 4.01 3.40 1mm5A16 ASN 152 H 0.00 0.12 0.07 -0.55 8.53 8.17 1mm5A16 ASN 152 HA 0.15 0.04 0.29 -0.75 4.76 4.49 1mm5A16 ASN 152 HB2 0.01 -0.08 0.21 -0.04 2.88 2.98 1mm5A16 ASN 152 HB3 -0.07 0.24 0.29 -0.04 2.79 3.21 1mm5A16 ASN 152 HD21 -0.06 0.09 -0.06 -0.04 7.03 6.95 1mm5A16 ASN 152 HD22 -0.17 0.59 -0.17 -0.04 7.74 7.95 1mm5A16 VAL 153 H -0.02 0.21 0.21 -0.55 8.24 8.09 1mm5A16 VAL 153 HA -0.76 0.19 0.95 -0.75 4.13 3.76 1mm5A16 VAL 153 HB -0.15 0.03 -0.04 -0.04 2.12 1.92 1mm5A16 VAL 153 HG13 -0.25 0.01 -0.20 -0.04 0.97 0.49 1mm5A16 VAL 153 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1mm5A16 TYR 154 H -0.40 0.21 0.15 -0.55 8.29 7.69 1mm5A16 TYR 154 HA -0.08 0.35 1.11 -0.75 4.56 5.19 1mm5A16 TYR 154 HB2 -0.08 -0.00 0.17 -0.04 3.06 3.11 1mm5A16 TYR 154 HB3 -0.11 0.07 0.11 -0.04 2.98 3.02 1mm5A16 TYR 154 HD2 -0.34 0.13 -0.14 -0.04 7.15 6.75 1mm5A16 TYR 154 HE2 -0.29 0.05 -0.04 -0.04 6.85 6.53 1mm5A16 PHE 155 H 0.30 0.35 0.14 -0.55 8.34 8.57 1mm5A16 PHE 155 HA -0.20 0.13 0.98 -0.75 4.62 4.78 1mm5A16 PHE 155 HB2 0.20 -0.03 -0.00 -0.04 3.15 3.28 1mm5A16 PHE 155 HB3 0.12 0.04 -0.08 -0.04 3.06 3.10 1mm5A16 PHE 155 HD2 -0.75 0.01 -0.16 -0.04 7.28 6.33 1mm5A16 PHE 155 HE2 -0.15 -0.00 -0.08 -0.04 7.38 7.11 1mm5A16 PHE 155 HZ -0.03 0.00 -0.06 -0.04 7.32 7.20 1mm5A16 ALA 156 H -0.48 0.33 0.36 -0.55 8.40 8.07 1mm5A16 ALA 156 HA -0.27 0.22 0.99 -0.75 4.34 4.53 1mm5A16 ALA 156 HB3 -0.14 -0.04 0.17 -0.04 1.41 1.37 1mm5A16 TRP 157 H -0.32 0.60 0.39 -0.55 7.97 8.10 1mm5A16 TRP 157 HA -0.17 0.07 0.92 -0.75 4.62 4.68 1mm5A16 TRP 157 HB2 -0.05 -0.02 -0.07 -0.04 3.23 3.05 1mm5A16 TRP 157 HB3 -0.34 0.04 -0.01 -0.04 3.23 2.88 1mm5A16 TRP 157 HD1 0.03 0.06 -0.28 -0.04 7.22 7.00 1mm5A16 TRP 157 HE1 0.16 -0.02 -0.20 -0.04 10.20 10.09 1mm5A16 TRP 157 HE3 -0.29 0.01 -0.28 -0.04 7.59 6.99 1mm5A16 TRP 157 HZ2 -0.36 -0.01 -0.14 -0.04 7.44 6.89 1mm5A16 TRP 157 HZ3 0.06 0.01 -0.10 -0.04 7.13 7.05 1mm5A16 TRP 157 HH2 -0.06 0.00 -0.11 -0.04 7.19 6.98 1mm5A16 MET 158 H 0.01 0.60 0.30 -0.55 8.47 8.83 1mm5A16 MET 158 HA 0.04 0.24 1.11 -0.75 4.52 5.15 1mm5A16 MET 158 HB2 0.02 -0.05 -0.09 -0.04 2.15 1.99 1mm5A16 MET 158 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 1mm5A16 MET 158 HG2 0.24 -0.00 0.03 -0.04 2.63 2.85 1mm5A16 MET 158 HG3 0.16 -0.03 -0.02 -0.04 2.56 2.63 1mm5A16 MET 158 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 1mm5A16 ARG 159 H 0.16 0.46 0.30 -0.55 8.46 8.82 1mm5A16 ARG 159 HA 0.18 0.38 1.01 -0.75 4.34 5.15 1mm5A16 ARG 159 HB2 0.23 -0.03 -0.15 -0.04 1.90 1.90 1mm5A16 ARG 159 HB3 0.15 -0.05 0.06 -0.04 1.80 1.93 1mm5A16 ARG 159 HG2 0.15 -0.10 -0.26 -0.04 1.67 1.42 1mm5A16 ARG 159 HG3 0.17 0.26 0.00 -0.04 1.67 2.06 1mm5A16 ARG 159 HD2 0.09 -0.04 -0.23 -0.04 3.22 3.00 1mm5A16 ARG 159 HD3 0.26 -0.01 -0.17 -0.04 3.22 3.27 1mm5A16 PHE 160 H 0.27 0.32 0.22 -0.55 8.34 8.60 1mm5A16 PHE 160 HA 0.12 0.33 1.08 -0.75 4.62 5.39 1mm5A16 PHE 160 HB2 0.04 -0.05 0.06 -0.04 3.15 3.16 1mm5A16 PHE 160 HB3 0.13 -0.01 -0.03 -0.04 3.06 3.10 1mm5A16 PHE 160 HD2 0.19 -0.08 -0.17 -0.04 7.28 7.18 1mm5A16 PHE 160 HE2 0.11 -0.07 -0.02 -0.04 7.38 7.35 1mm5A16 PHE 160 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.18 1mm5A16 GLN 161 H 0.04 0.27 0.18 -0.55 8.47 8.41 1mm5A16 GLN 161 HA 0.24 0.32 1.11 -0.75 4.36 5.27 1mm5A16 GLN 161 HB2 0.07 -0.02 -0.01 -0.04 2.15 2.14 1mm5A16 GLN 161 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 1mm5A16 GLN 161 HG2 0.14 0.11 -0.09 -0.04 2.40 2.52 1mm5A16 GLN 161 HG3 0.06 -0.06 -0.11 -0.04 2.39 2.24 1mm5A16 GLN 161 HE21 -0.13 -0.02 -0.10 -0.04 6.97 6.68 1mm5A16 GLN 161 HE22 -0.37 -0.00 -0.10 -0.04 7.69 7.18 1mm5A16 PHE 162 H 0.39 0.58 0.35 -0.55 8.34 9.11 1mm5A16 PHE 162 HA 0.11 0.20 0.94 -0.75 4.62 5.11 1mm5A16 PHE 162 HB2 0.18 0.02 -0.00 -0.04 3.15 3.31 1mm5A16 PHE 162 HB3 0.15 0.03 0.04 -0.04 3.06 3.23 1mm5A16 PHE 162 HD2 0.28 -0.02 -0.25 -0.04 7.28 7.26 1mm5A16 PHE 162 HE2 0.38 -0.01 0.00 -0.04 7.38 7.71 1mm5A16 PHE 162 HZ 0.19 -0.02 0.01 -0.04 7.32 7.45 1mm5A16 LEU 163 H 0.16 0.21 0.20 -0.55 8.37 8.39 1mm5A16 LEU 163 HA 0.22 0.16 0.98 -0.75 4.35 4.96 1mm5A16 LEU 163 HB2 0.10 0.02 -0.07 -0.04 1.64 1.66 1mm5A16 LEU 163 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1mm5A16 LEU 163 HG 0.11 0.02 -0.24 -0.04 1.64 1.49 1mm5A16 LEU 163 HD13 0.17 0.03 0.05 -0.04 0.93 1.13 1mm5A16 LEU 163 HD23 0.04 0.00 -0.10 -0.04 0.89 0.80 1mm5A16 GLU 164 H 0.16 0.24 0.05 -0.55 8.60 8.50 1mm5A16 GLU 164 HA 0.13 0.04 0.46 -0.75 4.29 4.16 1mm5A16 GLU 164 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 1mm5A16 GLU 164 HB3 0.09 0.06 0.23 -0.04 1.99 2.32 1mm5A16 GLU 164 HG2 0.05 0.03 0.02 -0.04 2.34 2.41 1mm5A16 GLU 164 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.32 1mm5A16 HIS 165 H 0.18 0.46 0.15 -0.55 8.41 8.66 1mm5A16 HIS 165 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 1mm5A16 HIS 165 HB2 -0.01 0.23 -0.21 -0.04 3.26 3.23 1mm5A16 HIS 165 HB3 -0.04 -0.04 -0.07 -0.04 3.20 3.02 1mm5A16 HIS 165 HD2 -0.12 0.02 -0.01 -0.04 6.97 6.81 1mm5A16 HIS 165 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 1mm5A16 HIS 166 H 0.02 0.12 0.03 -0.55 8.41 8.02 1mm5A16 HIS 166 HA -0.05 0.23 0.93 -0.75 4.63 4.98 1mm5A16 HIS 166 HB2 0.02 -0.04 0.13 -0.04 3.26 3.33 1mm5A16 HIS 166 HB3 -0.02 0.02 0.06 -0.04 3.20 3.22 1mm5A16 HIS 166 HD2 0.11 -0.05 -0.08 -0.04 6.97 6.91 1mm5A16 HIS 166 HE1 0.23 -0.02 0.03 -0.04 7.75 7.95 1mm5A16 HIS 167 H 0.22 0.17 0.20 -0.55 8.41 8.47 1mm5A16 HIS 167 HA 0.15 0.21 0.89 -0.75 4.63 5.12 1mm5A16 HIS 167 HB2 0.07 -0.04 -0.00 -0.04 3.26 3.25 1mm5A16 HIS 167 HB3 0.06 0.01 -0.08 -0.04 3.20 3.15 1mm5A16 HIS 167 HD2 0.06 0.33 0.15 -0.04 6.97 7.47 1mm5A16 HIS 167 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.71 1mm5A16 HIS 168 H 0.05 0.27 0.15 -0.55 8.41 8.33 1mm5A16 HIS 168 HA 0.08 0.11 0.72 -0.75 4.63 4.79 1mm5A16 HIS 168 HB2 0.08 0.09 -0.00 -0.04 3.26 3.39 1mm5A16 HIS 168 HB3 0.07 0.06 -0.12 -0.04 3.20 3.18 1mm5A16 HIS 168 HD2 0.05 0.05 -0.12 -0.04 6.97 6.90 1mm5A16 HIS 168 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 1mm5A16 HIS 169 H 0.20 0.14 0.13 -0.55 8.41 8.33 1mm5A16 HIS 169 HA -0.05 0.05 0.57 -0.75 4.63 4.45 1mm5A16 HIS 169 HB2 0.00 -0.02 0.10 -0.04 3.26 3.30 1mm5A16 HIS 169 HB3 0.03 0.03 0.07 -0.04 3.20 3.28 1mm5A16 HIS 169 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1mm5A16 HIS 169 HE1 -0.14 -0.02 0.02 -0.04 7.75 7.57 1mm5A16 HIS 170 H 0.03 0.09 0.10 -0.55 8.41 8.09 1mm5A16 HIS 170 HA -0.13 0.14 0.19 -0.75 4.63 4.07 1mm5A16 HIS 170 HB2 -0.22 -0.01 0.09 -0.04 3.26 3.09 1mm5A16 HIS 170 HB3 -0.12 0.03 0.07 -0.04 3.20 3.14 1mm5A16 HIS 170 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.90 1mm5A16 HIS 170 HE1 -0.14 0.02 0.03 -0.04 7.75 7.62