============================================================================= 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 -22.595 -24.619 19.195 -99.200 -91.000 TRP6 6 1.020 -22.060 -26.524 20.480 -99.200 -91.000 PHE 10 1.000 -19.286 -23.331 16.086 -99.200 -91.000 TRP 18 1.040 -12.413 -11.207 8.371 -99.200 -91.000 TRP6 18 1.020 -13.217 -9.053 8.898 -99.200 -91.000 HIS 23 0.900 2.941 -12.845 4.747 -99.200 -91.000 TYR 24 0.840 3.866 -7.217 12.857 -99.200 -91.000 TYR 27 0.840 4.678 0.708 4.611 -99.200 -91.000 TRP 33 1.040 16.004 15.178 -6.017 -99.200 -91.000 TRP6 33 1.020 14.954 16.391 -7.748 -99.200 -91.000 HIS 34 0.900 14.189 17.185 0.982 -99.200 -91.000 PHE 37 1.000 15.766 29.232 -10.517 -99.200 -91.000 TYR 39 0.840 21.452 19.661 -10.517 -99.200 -91.000 TYR 47 0.840 26.249 23.281 12.953 -99.200 -91.000 TRP 52 1.040 12.211 10.053 17.826 -99.200 -91.000 TRP6 52 1.020 13.665 11.793 18.480 -99.200 -91.000 PHE 56 1.000 4.931 -2.180 13.909 -99.200 -91.000 TRP 61 1.040 -4.133 -12.552 -4.243 -99.200 -91.000 TRP6 61 1.020 -5.457 -14.492 -4.468 -99.200 -91.000 TRP 67 1.040 -0.218 -6.888 -2.534 -99.200 -91.000 TRP6 67 1.020 0.152 -9.182 -2.125 -99.200 -91.000 HIS 68 0.900 -7.480 -2.979 -2.103 -99.200 -91.000 TYR 71 0.840 1.197 4.081 3.514 -99.200 -91.000 PHE 75 1.000 6.327 11.398 9.501 -99.200 -91.000 TRP 79 1.040 9.861 22.548 20.767 -99.200 -91.000 TRP6 79 1.020 11.710 22.319 22.215 -99.200 -91.000 TRP 82 1.040 1.708 9.714 17.966 -99.200 -91.000 TRP6 82 1.020 -0.334 8.532 18.006 -99.200 -91.000 TYR 88 0.840 -6.301 0.898 4.293 -99.200 -91.000 TRP 90 1.040 -6.181 0.112 -6.904 -99.200 -91.000 TRP6 90 1.020 -5.396 -0.256 -9.099 -99.200 -91.000 TRP 94 1.040 5.356 -8.584 -14.906 -99.200 -91.000 TRP6 94 1.020 3.526 -9.488 -16.088 -99.200 -91.000 PHE 102 1.000 14.480 -7.248 -9.149 -99.200 -91.000 HIS 103 0.900 6.671 -10.641 -5.999 -99.200 -91.000 PHE 108 1.000 -2.033 6.410 -9.221 -99.200 -91.000 TRP 118 1.040 -6.628 20.589 8.474 -99.200 -91.000 TRP6 118 1.020 -6.843 21.637 6.371 -99.200 -91.000 TYR 120 0.840 -13.022 13.877 15.344 -99.200 -91.000 TYR 134 0.840 15.825 -4.426 -2.882 -99.200 -91.000 PHE 139 1.000 14.562 2.267 -1.843 -99.200 -91.000 TYR 143 0.840 8.768 9.652 -9.910 -99.200 -91.000 TYR 148 0.840 6.915 19.966 -16.459 -99.200 -91.000 TYR 154 0.840 12.826 11.100 -7.758 -99.200 -91.000 PHE 155 1.000 9.244 13.091 -0.241 -99.200 -91.000 TRP 157 1.040 7.323 6.339 1.404 -99.200 -91.000 TRP6 157 1.020 7.764 7.379 3.476 -99.200 -91.000 PHE 160 1.000 13.958 -4.886 7.873 -99.200 -91.000 PHE 162 1.000 10.354 -10.081 11.685 -99.200 -91.000 HIS 165 0.900 8.702 -21.050 10.359 -99.200 -91.000 HIS 166 0.900 10.365 -16.834 16.042 -99.200 -91.000 HIS 167 0.900 5.471 -13.877 16.852 -99.200 -91.000 HIS 168 0.900 2.069 -16.218 21.671 -99.200 -91.000 HIS 169 0.900 -0.606 -20.762 15.509 -99.200 -91.000 HIS 170 0.900 -3.495 -14.553 21.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A20 MET 1 HA 0.01 -0.06 0.22 -0.75 4.52 3.94 1mm5A20 MET 1 HB2 0.02 0.05 0.15 -0.04 2.15 2.32 1mm5A20 MET 1 HB3 0.02 -0.09 0.12 -0.04 2.03 2.04 1mm5A20 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.64 1mm5A20 MET 1 HG3 0.01 0.02 0.07 -0.04 2.56 2.62 1mm5A20 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.10 1mm5A20 ASN 2 H 0.03 0.22 0.06 -0.55 8.53 8.30 1mm5A20 ASN 2 HA 0.09 0.17 0.88 -0.75 4.76 5.15 1mm5A20 ASN 2 HB2 0.10 0.06 0.11 -0.04 2.88 3.10 1mm5A20 ASN 2 HB3 0.24 -0.02 0.21 -0.04 2.79 3.18 1mm5A20 ASN 2 HD21 0.08 0.01 -0.03 -0.04 7.03 7.05 1mm5A20 ASN 2 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 1mm5A20 ALA 3 H 0.03 0.17 -0.32 -0.55 8.40 7.74 1mm5A20 ALA 3 HA -0.00 0.19 0.57 -0.75 4.34 4.33 1mm5A20 ALA 3 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 1mm5A20 ASP 4 H 0.04 0.16 0.03 -0.55 8.40 8.07 1mm5A20 ASP 4 HA 0.04 0.15 0.52 -0.75 4.63 4.59 1mm5A20 ASP 4 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 1mm5A20 ASP 4 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1mm5A20 GLU 5 H 0.08 0.05 -0.30 -0.55 8.60 7.88 1mm5A20 GLU 5 HA 0.05 0.11 0.40 -0.75 4.29 4.10 1mm5A20 GLU 5 HB2 0.11 0.00 0.04 -0.04 2.09 2.21 1mm5A20 GLU 5 HB3 0.06 0.06 0.03 -0.04 1.99 2.09 1mm5A20 GLU 5 HG2 0.05 -0.14 0.07 -0.04 2.34 2.27 1mm5A20 GLU 5 HG3 0.06 0.20 0.17 -0.04 2.34 2.72 1mm5A20 TRP 6 H 0.25 0.25 -0.47 -0.55 7.97 7.46 1mm5A20 TRP 6 HA 0.02 0.06 0.41 -0.75 4.62 4.36 1mm5A20 TRP 6 HB2 -0.04 0.24 0.20 -0.04 3.23 3.59 1mm5A20 TRP 6 HB3 -0.11 0.08 0.10 -0.04 3.23 3.26 1mm5A20 TRP 6 HD1 -0.58 -0.01 -0.19 -0.04 7.22 6.39 1mm5A20 TRP 6 HE1 -0.68 0.00 -0.01 -0.04 10.20 9.48 1mm5A20 TRP 6 HE3 0.00 0.02 0.05 -0.04 7.59 7.62 1mm5A20 TRP 6 HZ2 0.13 0.01 0.00 -0.04 7.44 7.54 1mm5A20 TRP 6 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.12 1mm5A20 TRP 6 HH2 0.05 0.01 0.00 -0.04 7.19 7.22 1mm5A20 MET 7 H 0.16 0.26 -0.32 -0.55 8.47 8.03 1mm5A20 MET 7 HA 0.08 0.05 0.45 -0.75 4.52 4.35 1mm5A20 MET 7 HB2 0.05 0.12 0.10 -0.04 2.15 2.38 1mm5A20 MET 7 HB3 0.04 -0.02 0.08 -0.04 2.03 2.09 1mm5A20 MET 7 HG2 0.04 -0.03 0.06 -0.04 2.63 2.66 1mm5A20 MET 7 HG3 0.07 0.23 0.22 -0.04 2.56 3.03 1mm5A20 MET 7 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 1mm5A20 THR 8 H 0.06 0.39 -0.26 -0.55 8.28 7.93 1mm5A20 THR 8 HA 0.04 0.03 0.41 -0.75 4.39 4.11 1mm5A20 THR 8 HB 0.02 0.12 0.07 -0.04 4.32 4.49 1mm5A20 THR 8 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 1mm5A20 THR 9 H 0.01 0.34 -0.40 -0.55 8.28 7.68 1mm5A20 THR 9 HA -0.04 0.07 0.49 -0.75 4.39 4.16 1mm5A20 THR 9 HB -0.17 0.06 0.05 -0.04 4.32 4.22 1mm5A20 THR 9 HG23 -0.16 -0.01 0.04 -0.04 1.22 1.04 1mm5A20 PHE 10 H 0.23 0.38 -0.12 -0.55 8.34 8.28 1mm5A20 PHE 10 HA -0.07 0.08 0.56 -0.75 4.62 4.44 1mm5A20 PHE 10 HB2 0.03 0.09 0.23 -0.04 3.15 3.46 1mm5A20 PHE 10 HB3 0.02 -0.02 0.01 -0.04 3.06 3.03 1mm5A20 PHE 10 HD2 -0.13 -0.00 0.00 -0.04 7.28 7.11 1mm5A20 PHE 10 HE2 -0.11 -0.00 -0.00 -0.04 7.38 7.23 1mm5A20 PHE 10 HZ 0.30 -0.00 -0.00 -0.04 7.32 7.57 1mm5A20 ARG 11 H 0.13 0.70 0.01 -0.55 8.46 8.75 1mm5A20 ARG 11 HA 0.05 0.01 0.42 -0.75 4.34 4.07 1mm5A20 ARG 11 HB2 0.05 0.12 0.16 -0.04 1.90 2.18 1mm5A20 ARG 11 HB3 0.03 -0.00 -0.01 -0.04 1.80 1.77 1mm5A20 ARG 11 HG2 0.05 -0.04 0.05 -0.04 1.67 1.70 1mm5A20 ARG 11 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 1mm5A20 ARG 11 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1mm5A20 ARG 11 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1mm5A20 GLU 12 H 0.02 0.30 -0.57 -0.55 8.60 7.81 1mm5A20 GLU 12 HA 0.01 0.04 0.46 -0.75 4.29 4.06 1mm5A20 GLU 12 HB2 -0.00 0.25 0.18 -0.04 2.09 2.48 1mm5A20 GLU 12 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 1mm5A20 GLU 12 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1mm5A20 GLU 12 HG3 0.00 -0.04 0.10 -0.04 2.34 2.37 1mm5A20 ASN 13 H -0.03 0.29 -0.30 -0.55 8.53 7.94 1mm5A20 ASN 13 HA -0.04 0.10 0.59 -0.75 4.76 4.66 1mm5A20 ASN 13 HB2 -0.16 0.09 0.19 -0.04 2.88 2.96 1mm5A20 ASN 13 HB3 -0.16 0.03 0.16 -0.04 2.79 2.79 1mm5A20 ASN 13 HD21 -0.09 0.01 -0.23 -0.04 7.03 6.68 1mm5A20 ASN 13 HD22 -0.08 -0.00 -0.01 -0.04 7.74 7.60 1mm5A20 ILE 14 H -0.01 0.59 0.08 -0.55 8.25 8.36 1mm5A20 ILE 14 HA 0.02 0.07 0.50 -0.75 4.18 4.01 1mm5A20 ILE 14 HB 0.01 0.02 0.08 -0.04 1.89 1.97 1mm5A20 ILE 14 HG12 0.01 0.25 0.12 -0.04 1.49 1.82 1mm5A20 ILE 14 HG13 0.05 -0.04 -0.00 -0.04 1.21 1.17 1mm5A20 ILE 14 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.87 1mm5A20 ILE 14 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.81 1mm5A20 ALA 15 H 0.03 0.48 -0.18 -0.55 8.40 8.18 1mm5A20 ALA 15 HA 0.13 0.02 0.41 -0.75 4.34 4.15 1mm5A20 ALA 15 HB3 0.05 -0.01 0.11 -0.04 1.41 1.53 1mm5A20 GLN 16 H 0.04 0.32 -0.36 -0.55 8.47 7.92 1mm5A20 GLN 16 HA 0.02 0.03 0.43 -0.75 4.36 4.09 1mm5A20 GLN 16 HB2 0.01 0.21 0.24 -0.04 2.15 2.57 1mm5A20 GLN 16 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 1mm5A20 GLN 16 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 1mm5A20 GLN 16 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1mm5A20 GLN 16 HE21 -0.11 -0.01 -0.00 -0.04 6.97 6.80 1mm5A20 GLN 16 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1mm5A20 THR 17 H 0.05 0.38 -0.21 -0.55 8.28 7.95 1mm5A20 THR 17 HA 0.01 0.06 0.45 -0.75 4.39 4.16 1mm5A20 THR 17 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 1mm5A20 THR 17 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.22 1mm5A20 TRP 18 H 0.23 0.51 -0.15 -0.55 7.97 8.02 1mm5A20 TRP 18 HA -0.02 0.03 0.41 -0.75 4.62 4.29 1mm5A20 TRP 18 HB2 -0.01 0.01 0.12 -0.04 3.23 3.31 1mm5A20 TRP 18 HB3 -0.02 0.05 0.07 -0.04 3.23 3.29 1mm5A20 TRP 18 HD1 -0.01 -0.00 0.04 -0.04 7.22 7.19 1mm5A20 TRP 18 HE1 -0.02 -0.05 0.01 -0.04 10.20 10.10 1mm5A20 TRP 18 HE3 -0.01 0.06 -0.09 -0.04 7.59 7.50 1mm5A20 TRP 18 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 1mm5A20 TRP 18 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.01 1mm5A20 TRP 18 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.07 1mm5A20 GLN 19 H 0.12 0.30 -0.38 -0.55 8.47 7.96 1mm5A20 GLN 19 HA -0.22 -0.01 0.47 -0.75 4.36 3.84 1mm5A20 GLN 19 HB2 0.06 0.21 0.16 -0.04 2.15 2.55 1mm5A20 GLN 19 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1mm5A20 GLN 19 HG2 -0.09 -0.01 0.09 -0.04 2.40 2.35 1mm5A20 GLN 19 HG3 0.02 -0.06 0.02 -0.04 2.39 2.32 1mm5A20 GLN 19 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.94 1mm5A20 GLN 19 HE22 -0.04 -0.06 -0.03 -0.04 7.69 7.52 1mm5A20 GLN 20 H -0.04 0.33 -0.30 -0.55 8.47 7.91 1mm5A20 GLN 20 HA -0.08 -0.05 0.46 -0.75 4.36 3.93 1mm5A20 GLN 20 HB2 -0.02 0.13 0.23 -0.04 2.15 2.45 1mm5A20 GLN 20 HB3 -0.04 0.04 0.19 -0.04 2.02 2.17 1mm5A20 GLN 20 HG2 -0.02 0.06 -0.00 -0.04 2.40 2.40 1mm5A20 GLN 20 HG3 -0.02 -0.08 0.04 -0.04 2.39 2.29 1mm5A20 GLN 20 HE21 0.07 0.03 -0.03 -0.04 6.97 7.00 1mm5A20 GLN 20 HE22 0.03 -0.11 0.01 -0.04 7.69 7.58 1mm5A20 PRO 21 HA -0.16 0.03 0.36 -0.51 4.44 4.16 1mm5A20 PRO 21 HB2 -0.14 -0.00 -0.06 -0.04 2.28 2.04 1mm5A20 PRO 21 HB3 -0.17 -0.04 0.20 -0.04 2.02 1.98 1mm5A20 PRO 21 HG2 -0.21 -0.04 0.08 -0.04 2.03 1.82 1mm5A20 PRO 21 HG3 -0.18 0.05 0.15 -0.04 2.03 2.01 1mm5A20 PRO 21 HD2 -0.10 -0.01 0.19 -0.04 3.68 3.72 1mm5A20 PRO 21 HD3 -0.13 0.36 0.39 -0.04 3.65 4.22 1mm5A20 GLU 22 H -0.10 0.03 0.26 -0.55 8.60 8.23 1mm5A20 GLU 22 HA -0.09 0.24 0.87 -0.75 4.29 4.56 1mm5A20 GLU 22 HB2 -0.14 -0.05 0.21 -0.04 2.09 2.07 1mm5A20 GLU 22 HB3 -0.24 -0.03 0.05 -0.04 1.99 1.73 1mm5A20 GLU 22 HG2 -0.10 -0.00 0.05 -0.04 2.34 2.24 1mm5A20 GLU 22 HG3 -0.11 0.11 -0.05 -0.04 2.34 2.25 1mm5A20 HIS 23 H 0.01 0.05 0.26 -0.55 8.41 8.19 1mm5A20 HIS 23 HA 0.07 0.19 0.87 -0.75 4.63 5.01 1mm5A20 HIS 23 HB2 0.07 -0.08 0.00 -0.04 3.26 3.22 1mm5A20 HIS 23 HB3 0.13 0.05 0.02 -0.04 3.20 3.35 1mm5A20 HIS 23 HD2 0.07 0.08 0.27 -0.04 6.97 7.34 1mm5A20 HIS 23 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.73 1mm5A20 TYR 24 H 0.26 0.46 0.24 -0.55 8.29 8.71 1mm5A20 TYR 24 HA 0.06 0.18 1.07 -0.75 4.56 5.11 1mm5A20 TYR 24 HB2 0.03 -0.05 -0.08 -0.04 3.06 2.91 1mm5A20 TYR 24 HB3 0.09 -0.05 0.07 -0.04 2.98 3.06 1mm5A20 TYR 24 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.94 1mm5A20 TYR 24 HE2 -0.72 -0.01 -0.02 -0.04 6.85 6.06 1mm5A20 ASP 25 H 0.22 0.39 0.30 -0.55 8.40 8.76 1mm5A20 ASP 25 HA 0.30 0.32 1.07 -0.75 4.63 5.56 1mm5A20 ASP 25 HB2 0.30 0.01 -0.08 -0.04 2.71 2.90 1mm5A20 ASP 25 HB3 0.28 0.02 -0.00 -0.04 2.70 2.96 1mm5A20 LEU 26 H 0.29 0.34 0.35 -0.55 8.37 8.81 1mm5A20 LEU 26 HA 0.45 0.21 1.15 -0.75 4.35 5.40 1mm5A20 LEU 26 HB2 0.36 -0.02 0.14 -0.04 1.64 2.07 1mm5A20 LEU 26 HB3 0.16 0.02 -0.02 -0.04 1.64 1.76 1mm5A20 LEU 26 HG 0.47 0.15 0.14 -0.04 1.64 2.35 1mm5A20 LEU 26 HD13 0.37 -0.03 -0.24 -0.04 0.93 1.00 1mm5A20 LEU 26 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 1mm5A20 TYR 27 H 0.20 0.54 0.16 -0.55 8.29 8.65 1mm5A20 TYR 27 HA 0.01 0.36 1.02 -0.75 4.56 5.18 1mm5A20 TYR 27 HB2 -0.03 -0.03 -0.22 -0.04 3.06 2.73 1mm5A20 TYR 27 HB3 -0.16 -0.02 -0.16 -0.04 2.98 2.60 1mm5A20 TYR 27 HD2 -0.29 -0.09 -0.48 -0.04 7.15 6.25 1mm5A20 TYR 27 HE2 -0.39 -0.02 -0.22 -0.04 6.85 6.17 1mm5A20 ILE 28 H 0.03 0.58 0.23 -0.55 8.25 8.55 1mm5A20 ILE 28 HA 0.09 0.17 0.93 -0.75 4.18 4.61 1mm5A20 ILE 28 HB 0.01 -0.03 0.03 -0.04 1.89 1.85 1mm5A20 ILE 28 HG12 -0.01 -0.17 -0.54 -0.04 1.49 0.73 1mm5A20 ILE 28 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.99 1mm5A20 ILE 28 HG23 0.02 0.06 0.08 -0.04 0.93 1.05 1mm5A20 ILE 28 HD13 -0.04 0.03 0.16 -0.04 0.88 0.99 1mm5A20 PRO 29 HA 0.42 0.01 0.40 -0.51 4.44 4.76 1mm5A20 PRO 29 HB2 0.08 0.05 -0.04 -0.04 2.28 2.33 1mm5A20 PRO 29 HB3 0.15 0.01 0.04 -0.04 2.02 2.17 1mm5A20 PRO 29 HG2 0.03 0.10 0.04 -0.04 2.03 2.15 1mm5A20 PRO 29 HG3 0.30 0.01 0.01 -0.04 2.03 2.31 1mm5A20 PRO 29 HD2 0.07 0.17 0.24 -0.04 3.68 4.12 1mm5A20 PRO 29 HD3 0.13 0.11 0.14 -0.04 3.65 3.99 1mm5A20 ALA 30 H -0.15 0.14 0.11 -0.55 8.40 7.96 1mm5A20 ALA 30 HA -0.00 0.24 0.93 -0.75 4.34 4.75 1mm5A20 ALA 30 HB3 -0.14 -0.04 -0.04 -0.04 1.41 1.14 1mm5A20 ILE 31 H -0.20 0.19 0.20 -0.55 8.25 7.89 1mm5A20 ILE 31 HA -0.10 0.17 0.57 -0.75 4.18 4.07 1mm5A20 ILE 31 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 1mm5A20 ILE 31 HG12 0.12 -0.06 -0.19 -0.04 1.49 1.31 1mm5A20 ILE 31 HG13 -0.02 -0.04 -0.14 -0.04 1.21 0.97 1mm5A20 ILE 31 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 1mm5A20 ILE 31 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 1mm5A20 THR 32 H -0.25 0.28 0.20 -0.55 8.28 7.97 1mm5A20 THR 32 HA -0.74 0.08 0.76 -0.75 4.39 3.73 1mm5A20 THR 32 HB -0.64 0.08 -0.04 -0.04 4.32 3.67 1mm5A20 THR 32 HG23 -0.25 -0.01 -0.10 -0.04 1.22 0.82 1mm5A20 TRP 33 H -0.70 0.30 0.23 -0.55 7.97 7.26 1mm5A20 TRP 33 HA -0.48 0.11 0.88 -0.75 4.62 4.37 1mm5A20 TRP 33 HB2 -0.70 0.01 0.13 -0.04 3.23 2.62 1mm5A20 TRP 33 HB3 -0.69 -0.02 0.21 -0.04 3.23 2.68 1mm5A20 TRP 33 HD1 -0.22 -0.01 0.07 -0.04 7.22 7.02 1mm5A20 TRP 33 HE1 -0.12 -0.02 0.02 -0.04 10.20 10.04 1mm5A20 TRP 33 HE3 -0.45 -0.08 0.04 -0.04 7.59 7.06 1mm5A20 TRP 33 HZ2 -0.20 -0.04 -0.02 -0.04 7.44 7.14 1mm5A20 TRP 33 HZ3 -0.13 0.21 0.04 -0.04 7.13 7.21 1mm5A20 TRP 33 HH2 -0.11 -0.02 -0.03 -0.04 7.19 6.99 1mm5A20 HIS 34 H -0.59 0.20 0.22 -0.55 8.41 7.69 1mm5A20 HIS 34 HA -0.37 0.21 0.95 -0.75 4.63 4.66 1mm5A20 HIS 34 HB2 -0.25 -0.01 0.07 -0.04 3.26 3.03 1mm5A20 HIS 34 HB3 -0.21 0.01 0.01 -0.04 3.20 2.96 1mm5A20 HIS 34 HD2 -0.11 -0.01 -0.02 -0.04 6.97 6.79 1mm5A20 HIS 34 HE1 -0.00 0.00 -0.13 -0.04 7.75 7.58 1mm5A20 ALA 35 H -0.28 0.32 0.19 -0.55 8.40 8.08 1mm5A20 ALA 35 HA -0.40 0.06 0.57 -0.75 4.34 3.82 1mm5A20 ALA 35 HB3 -0.78 0.04 -0.10 -0.04 1.41 0.53 1mm5A20 ARG 36 H -0.17 0.05 0.10 -0.55 8.46 7.89 1mm5A20 ARG 36 HA -0.05 0.26 0.90 -0.75 4.34 4.71 1mm5A20 ARG 36 HB2 -0.04 -0.08 0.09 -0.04 1.90 1.82 1mm5A20 ARG 36 HB3 0.02 0.01 0.00 -0.04 1.80 1.79 1mm5A20 ARG 36 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.57 1mm5A20 ARG 36 HG3 -0.05 0.14 0.07 -0.04 1.67 1.78 1mm5A20 ARG 36 HD2 -0.10 0.09 -0.32 -0.04 3.22 2.85 1mm5A20 ARG 36 HD3 -0.08 -0.07 -0.17 -0.04 3.22 2.86 1mm5A20 PHE 37 H 0.02 0.02 0.18 -0.55 8.34 8.01 1mm5A20 PHE 37 HA -0.04 0.17 0.56 -0.75 4.62 4.56 1mm5A20 PHE 37 HB2 -0.03 0.16 -0.15 -0.04 3.15 3.09 1mm5A20 PHE 37 HB3 -0.03 -0.09 0.03 -0.04 3.06 2.93 1mm5A20 PHE 37 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 1mm5A20 PHE 37 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 1mm5A20 PHE 37 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1mm5A20 ALA 38 H 0.07 0.05 0.19 -0.55 8.40 8.16 1mm5A20 ALA 38 HA -0.16 0.22 0.82 -0.75 4.34 4.46 1mm5A20 ALA 38 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 1mm5A20 TYR 39 H 0.10 0.15 0.13 -0.55 8.29 8.12 1mm5A20 TYR 39 HA -0.04 0.09 0.46 -0.75 4.56 4.33 1mm5A20 TYR 39 HB2 -0.03 -0.03 0.21 -0.04 3.06 3.17 1mm5A20 TYR 39 HB3 -0.01 0.00 0.19 -0.04 2.98 3.12 1mm5A20 TYR 39 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 1mm5A20 TYR 39 HE2 0.08 0.01 0.00 -0.04 6.85 6.90 1mm5A20 ASP 40 H -0.09 0.28 0.40 -0.55 8.40 8.44 1mm5A20 ASP 40 HA 0.03 0.09 0.68 -0.75 4.63 4.68 1mm5A20 ASP 40 HB2 -0.08 0.05 0.11 -0.04 2.71 2.76 1mm5A20 ASP 40 HB3 -0.04 -0.02 -0.04 -0.04 2.70 2.57 1mm5A20 LYS 41 H 0.01 0.01 0.09 -0.55 8.42 7.97 1mm5A20 LYS 41 HA 0.02 0.28 0.89 -0.75 4.32 4.75 1mm5A20 LYS 41 HB2 0.02 -0.26 0.18 -0.04 1.87 1.77 1mm5A20 LYS 41 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1mm5A20 LYS 41 HG2 0.09 0.14 -0.20 -0.04 1.46 1.45 1mm5A20 LYS 41 HG3 0.06 -0.04 -0.39 -0.04 1.46 1.05 1mm5A20 LYS 41 HD2 0.04 0.06 -0.04 -0.04 1.69 1.70 1mm5A20 LYS 41 HD3 0.03 -0.09 0.01 -0.04 1.68 1.59 1mm5A20 LYS 41 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1mm5A20 LYS 41 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1mm5A20 GLU 42 H 0.00 0.01 0.19 -0.55 8.60 8.26 1mm5A20 GLU 42 HA -0.01 0.18 0.45 -0.75 4.29 4.15 1mm5A20 GLU 42 HB2 -0.01 -0.11 0.07 -0.04 2.09 1.99 1mm5A20 GLU 42 HB3 -0.01 0.33 0.16 -0.04 1.99 2.43 1mm5A20 GLU 42 HG2 0.00 -0.02 -0.31 -0.04 2.34 1.97 1mm5A20 GLU 42 HG3 -0.01 -0.23 0.05 -0.04 2.34 2.12 1mm5A20 LYS 43 H 0.00 0.09 0.20 -0.55 8.42 8.16 1mm5A20 LYS 43 HA -0.00 0.06 0.34 -0.75 4.32 3.97 1mm5A20 LYS 43 HB2 0.00 -0.12 -0.26 -0.04 1.87 1.45 1mm5A20 LYS 43 HB3 0.00 0.17 0.18 -0.04 1.79 2.10 1mm5A20 LYS 43 HG2 0.01 0.06 0.10 -0.04 1.46 1.59 1mm5A20 LYS 43 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 1mm5A20 LYS 43 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1mm5A20 LYS 43 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1mm5A20 LYS 43 HE2 0.01 -0.14 0.00 -0.04 2.99 2.82 1mm5A20 LYS 43 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1mm5A20 THR 44 H -0.02 -0.04 -0.31 -0.55 8.28 7.36 1mm5A20 THR 44 HA -0.04 -0.03 0.21 -0.75 4.39 3.78 1mm5A20 THR 44 HB -0.02 0.21 0.12 -0.04 4.32 4.59 1mm5A20 THR 44 HG23 -0.05 0.00 0.03 -0.04 1.22 1.17 1mm5A20 ASP 45 H -0.03 0.10 -0.32 -0.55 8.40 7.60 1mm5A20 ASP 45 HA -0.00 0.08 0.36 -0.75 4.63 4.31 1mm5A20 ASP 45 HB2 -0.01 0.17 0.16 -0.04 2.71 2.99 1mm5A20 ASP 45 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1mm5A20 ARG 46 H -0.08 -0.08 -0.14 -0.55 8.46 7.60 1mm5A20 ARG 46 HA -0.15 -0.05 0.23 -0.75 4.34 3.61 1mm5A20 ARG 46 HB2 -0.41 0.20 -0.59 -0.04 1.90 1.06 1mm5A20 ARG 46 HB3 -1.04 0.02 0.12 -0.04 1.80 0.86 1mm5A20 ARG 46 HG2 -0.27 0.04 -0.02 -0.04 1.67 1.38 1mm5A20 ARG 46 HG3 -0.22 -0.08 0.07 -0.04 1.67 1.40 1mm5A20 ARG 46 HD2 -0.12 -0.09 -0.07 -0.04 3.22 2.90 1mm5A20 ARG 46 HD3 -0.12 0.04 -0.10 -0.04 3.22 2.99 1mm5A20 TYR 47 H -0.28 0.06 0.13 -0.55 8.29 7.65 1mm5A20 TYR 47 HA -0.00 0.01 0.36 -0.75 4.56 4.17 1mm5A20 TYR 47 HB2 -0.01 0.22 0.16 -0.04 3.06 3.40 1mm5A20 TYR 47 HB3 -0.01 -0.04 0.14 -0.04 2.98 3.04 1mm5A20 TYR 47 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.15 1mm5A20 TYR 47 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 1mm5A20 ASN 48 H 0.03 0.01 -0.00 -0.55 8.53 8.03 1mm5A20 ASN 48 HA 0.03 0.25 0.85 -0.75 4.76 5.13 1mm5A20 ASN 48 HB2 0.01 -0.06 -0.07 -0.04 2.88 2.72 1mm5A20 ASN 48 HB3 0.01 0.06 0.02 -0.04 2.79 2.83 1mm5A20 ASN 48 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 1mm5A20 ASN 48 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 1mm5A20 GLU 49 H -0.01 0.18 0.13 -0.55 8.60 8.36 1mm5A20 GLU 49 HA 0.01 0.16 0.91 -0.75 4.29 4.62 1mm5A20 GLU 49 HB2 -0.09 0.04 -0.03 -0.04 2.09 1.97 1mm5A20 GLU 49 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.87 1mm5A20 GLU 49 HG2 -0.04 -0.05 0.17 -0.04 2.34 2.38 1mm5A20 GLU 49 HG3 -0.08 0.04 -0.08 -0.04 2.34 2.18 1mm5A20 ARG 50 H 0.06 0.17 0.06 -0.55 8.46 8.19 1mm5A20 ARG 50 HA 0.03 0.23 0.84 -0.75 4.34 4.69 1mm5A20 ARG 50 HB2 0.07 -0.02 -0.03 -0.04 1.90 1.88 1mm5A20 ARG 50 HB3 0.16 -0.02 0.18 -0.04 1.80 2.08 1mm5A20 ARG 50 HG2 0.11 0.07 -0.26 -0.04 1.67 1.55 1mm5A20 ARG 50 HG3 0.07 0.00 -0.05 -0.04 1.67 1.65 1mm5A20 ARG 50 HD2 0.11 -0.03 0.01 -0.04 3.22 3.27 1mm5A20 ARG 50 HD3 0.21 -0.03 -0.02 -0.04 3.22 3.35 1mm5A20 PRO 51 HA -0.56 0.08 0.43 -0.51 4.44 3.88 1mm5A20 PRO 51 HB2 -0.22 0.03 0.03 -0.04 2.28 2.08 1mm5A20 PRO 51 HB3 -0.22 0.02 0.02 -0.04 2.02 1.81 1mm5A20 PRO 51 HG2 -0.05 0.00 0.10 -0.04 2.03 2.04 1mm5A20 PRO 51 HG3 -0.03 0.00 0.03 -0.04 2.03 1.98 1mm5A20 PRO 51 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1mm5A20 PRO 51 HD3 -0.06 0.16 -0.21 -0.04 3.65 3.49 1mm5A20 TRP 52 H -0.52 0.17 0.30 -0.55 7.97 7.38 1mm5A20 TRP 52 HA -0.06 0.05 0.52 -0.75 4.62 4.37 1mm5A20 TRP 52 HB2 -0.03 0.00 0.05 -0.04 3.23 3.21 1mm5A20 TRP 52 HB3 -0.03 0.02 0.14 -0.04 3.23 3.32 1mm5A20 TRP 52 HD1 -0.00 -0.00 -0.09 -0.04 7.22 7.09 1mm5A20 TRP 52 HE1 0.02 -0.03 0.01 -0.04 10.20 10.16 1mm5A20 TRP 52 HE3 -0.02 0.17 0.20 -0.04 7.59 7.91 1mm5A20 TRP 52 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.43 1mm5A20 TRP 52 HZ3 -0.02 -0.05 0.06 -0.04 7.13 7.08 1mm5A20 TRP 52 HH2 -0.02 -0.01 0.03 -0.04 7.19 7.16 1mm5A20 GLY 53 H 0.05 0.24 0.32 -0.55 8.43 8.48 1mm5A20 GLY 53 HA2 0.01 0.07 0.55 -0.51 4.01 4.13 1mm5A20 GLY 53 HA3 -0.29 0.08 0.47 -0.51 4.01 3.75 1mm5A20 GLY 54 H -0.07 0.36 0.40 -0.55 8.43 8.57 1mm5A20 GLY 54 HA2 -0.02 0.02 0.42 -0.51 4.01 3.92 1mm5A20 GLY 54 HA3 -0.04 0.22 1.01 -0.51 4.01 4.69 1mm5A20 GLY 55 H -0.10 0.58 0.39 -0.55 8.43 8.75 1mm5A20 GLY 55 HA2 -0.48 0.00 0.49 -0.51 4.01 3.51 1mm5A20 GLY 55 HA3 -0.16 0.34 0.77 -0.51 4.01 4.45 1mm5A20 PHE 56 H -0.03 0.39 0.38 -0.55 8.34 8.52 1mm5A20 PHE 56 HA 0.21 0.12 1.14 -0.75 4.62 5.33 1mm5A20 PHE 56 HB2 0.08 -0.05 0.11 -0.04 3.15 3.24 1mm5A20 PHE 56 HB3 0.21 0.15 0.31 -0.04 3.06 3.69 1mm5A20 PHE 56 HD2 0.19 0.03 0.05 -0.04 7.28 7.51 1mm5A20 PHE 56 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.37 1mm5A20 PHE 56 HZ 0.06 -0.02 -0.04 -0.04 7.32 7.28 1mm5A20 GLY 57 H 0.35 0.73 0.35 -0.55 8.43 9.31 1mm5A20 GLY 57 HA2 -0.05 0.01 0.81 -0.51 4.01 4.26 1mm5A20 GLY 57 HA3 0.06 0.09 0.35 -0.51 4.01 4.00 1mm5A20 LEU 58 H -0.07 0.43 0.31 -0.55 8.37 8.50 1mm5A20 LEU 58 HA 0.02 0.18 0.93 -0.75 4.35 4.73 1mm5A20 LEU 58 HB2 -0.09 -0.05 0.00 -0.04 1.64 1.45 1mm5A20 LEU 58 HB3 -0.09 0.05 0.04 -0.04 1.64 1.60 1mm5A20 LEU 58 HG -0.11 0.15 0.17 -0.04 1.64 1.82 1mm5A20 LEU 58 HD13 -0.14 0.00 0.02 -0.04 0.93 0.77 1mm5A20 LEU 58 HD23 -0.10 -0.05 0.23 -0.04 0.89 0.93 1mm5A20 SER 59 H -0.04 0.20 0.25 -0.55 8.46 8.33 1mm5A20 SER 59 HA -0.09 0.21 0.84 -0.75 4.49 4.70 1mm5A20 SER 59 HB2 -0.06 -0.07 -0.04 -0.04 3.95 3.73 1mm5A20 SER 59 HB3 -0.43 0.12 0.13 -0.04 3.93 3.71 1mm5A20 ARG 60 H -0.51 0.65 0.24 -0.55 8.46 8.29 1mm5A20 ARG 60 HA -0.24 0.11 0.71 -0.75 4.34 4.17 1mm5A20 ARG 60 HB2 -0.07 -0.02 -0.32 -0.04 1.90 1.45 1mm5A20 ARG 60 HB3 -0.11 -0.06 -0.07 -0.04 1.80 1.52 1mm5A20 ARG 60 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.49 1mm5A20 ARG 60 HG3 -0.09 -0.04 0.14 -0.04 1.67 1.64 1mm5A20 ARG 60 HD2 -0.11 0.07 -0.05 -0.04 3.22 3.08 1mm5A20 ARG 60 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 1mm5A20 TRP 61 H -0.04 0.20 0.16 -0.55 7.97 7.75 1mm5A20 TRP 61 HA -0.18 0.22 1.05 -0.75 4.62 4.95 1mm5A20 TRP 61 HB2 -0.24 0.01 -0.01 -0.04 3.23 2.95 1mm5A20 TRP 61 HB3 -0.09 -0.00 0.14 -0.04 3.23 3.24 1mm5A20 TRP 61 HD1 0.55 0.01 -0.04 -0.04 7.22 7.70 1mm5A20 TRP 61 HE1 0.21 -0.01 -0.04 -0.04 10.20 10.33 1mm5A20 TRP 61 HE3 0.01 -0.00 -0.07 -0.04 7.59 7.49 1mm5A20 TRP 61 HZ2 0.09 0.01 -0.02 -0.04 7.44 7.48 1mm5A20 TRP 61 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.07 1mm5A20 TRP 61 HH2 0.05 0.00 -0.01 -0.04 7.19 7.18 1mm5A20 ASP 62 H -0.39 0.57 0.28 -0.55 8.40 8.32 1mm5A20 ASP 62 HA -0.39 0.18 0.89 -0.75 4.63 4.56 1mm5A20 ASP 62 HB2 -0.31 -0.12 0.16 -0.04 2.71 2.41 1mm5A20 ASP 62 HB3 -0.30 -0.05 0.07 -0.04 2.70 2.38 1mm5A20 GLU 63 H -0.44 0.23 0.18 -0.55 8.60 8.03 1mm5A20 GLU 63 HA -0.88 0.11 0.37 -0.75 4.29 3.14 1mm5A20 GLU 63 HB2 -0.16 0.04 0.11 -0.04 2.09 2.03 1mm5A20 GLU 63 HB3 -0.23 0.05 0.15 -0.04 1.99 1.93 1mm5A20 GLU 63 HG2 -0.16 0.02 0.09 -0.04 2.34 2.25 1mm5A20 GLU 63 HG3 -0.20 -0.06 -0.04 -0.04 2.34 2.00 1mm5A20 LYS 64 H -0.31 -0.01 -0.59 -0.55 8.42 6.95 1mm5A20 LYS 64 HA -0.12 0.19 0.63 -0.75 4.32 4.26 1mm5A20 LYS 64 HB2 -0.12 0.05 0.13 -0.04 1.87 1.89 1mm5A20 LYS 64 HB3 -0.14 -0.02 0.02 -0.04 1.79 1.61 1mm5A20 LYS 64 HG2 -0.20 -0.02 -0.22 -0.04 1.46 0.97 1mm5A20 LYS 64 HG3 -0.17 0.04 -0.03 -0.04 1.46 1.26 1mm5A20 LYS 64 HD2 -0.19 -0.10 -0.01 -0.04 1.69 1.35 1mm5A20 LYS 64 HD3 -0.21 0.01 -0.03 -0.04 1.68 1.41 1mm5A20 LYS 64 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 1mm5A20 LYS 64 HE3 -0.14 0.03 -0.02 -0.04 2.99 2.82 1mm5A20 GLY 65 H -0.27 0.29 -0.65 -0.55 8.43 7.26 1mm5A20 GLY 65 HA2 0.05 0.02 0.31 -0.51 4.01 3.89 1mm5A20 GLY 65 HA3 0.06 0.04 0.39 -0.51 4.01 3.99 1mm5A20 ASN 66 H -0.22 0.23 -0.08 -0.55 8.53 7.91 1mm5A20 ASN 66 HA 0.17 0.24 0.97 -0.75 4.76 5.38 1mm5A20 ASN 66 HB2 -0.18 -0.06 -0.13 -0.04 2.88 2.48 1mm5A20 ASN 66 HB3 -0.18 -0.06 0.03 -0.04 2.79 2.54 1mm5A20 ASN 66 HD21 -0.56 -0.02 -0.05 -0.04 7.03 6.36 1mm5A20 ASN 66 HD22 -0.23 0.11 -0.14 -0.04 7.74 7.44 1mm5A20 TRP 67 H 0.52 0.41 0.20 -0.55 7.97 8.55 1mm5A20 TRP 67 HA 0.23 0.28 1.08 -0.75 4.62 5.46 1mm5A20 TRP 67 HB2 0.27 -0.09 0.12 -0.04 3.23 3.49 1mm5A20 TRP 67 HB3 0.24 0.09 0.30 -0.04 3.23 3.83 1mm5A20 TRP 67 HD1 0.16 -0.04 -0.20 -0.04 7.22 7.10 1mm5A20 TRP 67 HE1 0.11 -0.02 -0.12 -0.04 10.20 10.13 1mm5A20 TRP 67 HE3 0.47 -0.05 -0.03 -0.04 7.59 7.94 1mm5A20 TRP 67 HZ2 0.11 -0.01 -0.12 -0.04 7.44 7.38 1mm5A20 TRP 67 HZ3 0.03 -0.01 -0.07 -0.04 7.13 7.04 1mm5A20 TRP 67 HH2 0.07 0.00 -0.09 -0.04 7.19 7.13 1mm5A20 HIS 68 H 0.06 0.40 0.26 -0.55 8.41 8.58 1mm5A20 HIS 68 HA 0.23 0.34 0.79 -0.75 4.63 5.23 1mm5A20 HIS 68 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.28 1mm5A20 HIS 68 HB3 0.09 -0.01 0.02 -0.04 3.20 3.26 1mm5A20 HIS 68 HD2 0.11 0.00 -0.06 -0.04 6.97 6.97 1mm5A20 HIS 68 HE1 0.08 -0.02 -0.11 -0.04 7.75 7.66 1mm5A20 GLY 69 H 0.08 0.27 0.35 -0.55 8.43 8.58 1mm5A20 GLY 69 HA2 -0.01 0.13 0.69 -0.51 4.01 4.31 1mm5A20 GLY 69 HA3 0.13 0.06 0.36 -0.51 4.01 4.06 1mm5A20 LEU 70 H -0.18 0.57 0.35 -0.55 8.37 8.56 1mm5A20 LEU 70 HA -0.56 0.26 0.83 -0.75 4.35 4.12 1mm5A20 LEU 70 HB2 -1.00 -0.02 0.20 -0.04 1.64 0.78 1mm5A20 LEU 70 HB3 -2.58 -0.03 0.07 -0.04 1.64 -0.94 1mm5A20 LEU 70 HG -0.31 -0.17 0.05 -0.04 1.64 1.16 1mm5A20 LEU 70 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.69 1mm5A20 LEU 70 HD23 -0.19 -0.03 -0.14 -0.04 0.89 0.48 1mm5A20 TYR 71 H -0.83 0.17 0.28 -0.55 8.29 7.36 1mm5A20 TYR 71 HA -0.49 0.16 0.92 -0.75 4.56 4.39 1mm5A20 TYR 71 HB2 -1.19 0.05 -0.13 -0.04 3.06 1.74 1mm5A20 TYR 71 HB3 -1.89 0.09 -0.19 -0.04 2.98 0.95 1mm5A20 TYR 71 HD2 -0.43 0.05 -0.30 -0.04 7.15 6.43 1mm5A20 TYR 71 HE2 -0.23 0.03 -0.19 -0.04 6.85 6.41 1mm5A20 ALA 72 H -0.14 0.57 0.34 -0.55 8.40 8.62 1mm5A20 ALA 72 HA -0.17 0.37 1.03 -0.75 4.34 4.82 1mm5A20 ALA 72 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.41 1mm5A20 MET 73 H -0.09 0.67 0.39 -0.55 8.47 8.89 1mm5A20 MET 73 HA -0.03 0.24 0.73 -0.75 4.52 4.70 1mm5A20 MET 73 HB2 0.08 0.03 -0.01 -0.04 2.15 2.20 1mm5A20 MET 73 HB3 0.08 -0.03 -0.05 -0.04 2.03 2.00 1mm5A20 MET 73 HG2 0.00 0.01 -0.23 -0.04 2.63 2.37 1mm5A20 MET 73 HG3 -0.05 -0.04 -0.52 -0.04 2.56 1.91 1mm5A20 MET 73 HE3 0.03 -0.00 -0.33 -0.04 2.10 1.76 1mm5A20 ALA 74 H 0.02 0.46 0.29 -0.55 8.40 8.64 1mm5A20 ALA 74 HA -0.16 0.17 0.96 -0.75 4.34 4.56 1mm5A20 ALA 74 HB3 0.26 0.03 0.03 -0.04 1.41 1.69 1mm5A20 PHE 75 H 0.03 0.39 0.18 -0.55 8.34 8.37 1mm5A20 PHE 75 HA -0.03 0.18 0.95 -0.75 4.62 4.96 1mm5A20 PHE 75 HB2 -0.10 0.13 0.16 -0.04 3.15 3.30 1mm5A20 PHE 75 HB3 -0.06 -0.00 -0.09 -0.04 3.06 2.87 1mm5A20 PHE 75 HD2 -0.04 -0.04 -0.25 -0.04 7.28 6.91 1mm5A20 PHE 75 HE2 0.06 -0.02 -0.12 -0.04 7.38 7.27 1mm5A20 PHE 75 HZ 0.29 -0.02 -0.09 -0.04 7.32 7.46 1mm5A20 LYS 76 H -0.14 0.30 0.10 -0.55 8.42 8.13 1mm5A20 LYS 76 HA 0.09 0.09 0.88 -0.75 4.32 4.62 1mm5A20 LYS 76 HB2 -0.04 0.04 0.03 -0.04 1.87 1.86 1mm5A20 LYS 76 HB3 -0.42 0.09 0.09 -0.04 1.79 1.50 1mm5A20 LYS 76 HG2 0.08 -0.14 -0.08 -0.04 1.46 1.28 1mm5A20 LYS 76 HG3 0.21 -0.06 -0.07 -0.04 1.46 1.50 1mm5A20 LYS 76 HD2 0.28 -0.05 -0.04 -0.04 1.69 1.84 1mm5A20 LYS 76 HD3 0.23 0.03 -0.02 -0.04 1.68 1.88 1mm5A20 LYS 76 HE2 0.33 -0.03 -0.05 -0.04 2.99 3.20 1mm5A20 LYS 76 HE3 -0.12 0.18 -0.17 -0.04 2.99 2.84 1mm5A20 ASP 77 H 0.04 0.14 0.05 -0.55 8.40 8.09 1mm5A20 ASP 77 HA -0.05 0.12 0.28 -0.75 4.63 4.23 1mm5A20 ASP 77 HB2 0.06 0.14 0.08 -0.04 2.71 2.95 1mm5A20 ASP 77 HB3 0.06 -0.22 -0.09 -0.04 2.70 2.41 1mm5A20 SER 78 H -0.11 0.09 0.09 -0.55 8.46 7.99 1mm5A20 SER 78 HA -0.32 0.16 0.43 -0.75 4.49 4.00 1mm5A20 SER 78 HB2 -0.43 -0.06 0.07 -0.04 3.95 3.49 1mm5A20 SER 78 HB3 -0.58 0.04 0.03 -0.04 3.93 3.37 1mm5A20 TRP 79 H 0.04 -0.08 -0.19 -0.55 7.97 7.18 1mm5A20 TRP 79 HA 0.03 0.25 0.82 -0.75 4.62 4.96 1mm5A20 TRP 79 HB2 0.02 -0.11 0.12 -0.04 3.23 3.22 1mm5A20 TRP 79 HB3 0.02 0.06 -0.00 -0.04 3.23 3.28 1mm5A20 TRP 79 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.16 1mm5A20 TRP 79 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 1mm5A20 TRP 79 HE3 0.04 0.03 0.05 -0.04 7.59 7.66 1mm5A20 TRP 79 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.38 1mm5A20 TRP 79 HZ3 0.04 -0.00 0.00 -0.04 7.13 7.13 1mm5A20 TRP 79 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1mm5A20 ASN 80 H 0.28 0.08 -0.06 -0.55 8.53 8.28 1mm5A20 ASN 80 HA 0.15 0.09 0.42 -0.75 4.76 4.67 1mm5A20 ASN 80 HB2 0.18 0.05 -0.39 -0.04 2.88 2.68 1mm5A20 ASN 80 HB3 0.13 -0.01 0.08 -0.04 2.79 2.94 1mm5A20 ASN 80 HD21 0.16 0.20 0.07 -0.04 7.03 7.42 1mm5A20 ASN 80 HD22 0.11 -0.04 0.02 -0.04 7.74 7.79 1mm5A20 LYS 81 H 0.14 0.16 -0.04 -0.55 8.42 8.13 1mm5A20 LYS 81 HA 0.14 0.14 0.58 -0.75 4.32 4.43 1mm5A20 LYS 81 HB2 0.10 -0.17 -0.28 -0.04 1.87 1.48 1mm5A20 LYS 81 HB3 0.08 0.02 0.14 -0.04 1.79 1.99 1mm5A20 LYS 81 HG2 0.08 0.09 0.01 -0.04 1.46 1.60 1mm5A20 LYS 81 HG3 0.09 0.12 0.17 -0.04 1.46 1.80 1mm5A20 LYS 81 HD2 0.07 -0.11 -0.02 -0.04 1.69 1.59 1mm5A20 LYS 81 HD3 0.05 0.02 -0.02 -0.04 1.68 1.70 1mm5A20 LYS 81 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1mm5A20 LYS 81 HE3 0.07 0.03 0.03 -0.04 2.99 3.08 1mm5A20 TRP 82 H 0.30 0.11 0.10 -0.55 7.97 7.94 1mm5A20 TRP 82 HA 0.05 0.19 0.62 -0.75 4.62 4.73 1mm5A20 TRP 82 HB2 0.05 -0.04 0.12 -0.04 3.23 3.32 1mm5A20 TRP 82 HB3 0.04 0.01 0.11 -0.04 3.23 3.35 1mm5A20 TRP 82 HD1 0.05 0.04 -0.08 -0.04 7.22 7.19 1mm5A20 TRP 82 HE1 0.04 0.02 -0.05 -0.04 10.20 10.17 1mm5A20 TRP 82 HE3 0.03 -0.00 -0.03 -0.04 7.59 7.54 1mm5A20 TRP 82 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 1mm5A20 TRP 82 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.09 1mm5A20 TRP 82 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 1mm5A20 GLU 83 H -0.34 0.26 0.25 -0.55 8.60 8.23 1mm5A20 GLU 83 HA -0.30 0.17 0.81 -0.75 4.29 4.22 1mm5A20 GLU 83 HB2 -0.06 0.04 -0.22 -0.04 2.09 1.81 1mm5A20 GLU 83 HB3 -0.10 -0.05 0.18 -0.04 1.99 1.98 1mm5A20 GLU 83 HG2 -0.13 -0.05 -0.04 -0.04 2.34 2.07 1mm5A20 GLU 83 HG3 -0.18 0.05 -0.03 -0.04 2.34 2.14 1mm5A20 PRO 84 HA -0.43 0.30 0.74 -0.51 4.44 4.54 1mm5A20 PRO 84 HB2 -0.31 0.02 0.01 -0.04 2.28 1.95 1mm5A20 PRO 84 HB3 -0.78 0.01 0.09 -0.04 2.02 1.30 1mm5A20 PRO 84 HG2 -0.33 -0.01 0.07 -0.04 2.03 1.72 1mm5A20 PRO 84 HG3 -0.57 0.04 0.05 -0.04 2.03 1.51 1mm5A20 PRO 84 HD2 -0.40 0.10 0.23 -0.04 3.68 3.57 1mm5A20 PRO 84 HD3 -1.23 0.11 0.02 -0.04 3.65 2.51 1mm5A20 ILE 85 H -0.18 0.42 0.35 -0.55 8.25 8.30 1mm5A20 ILE 85 HA -0.19 0.21 0.89 -0.75 4.18 4.34 1mm5A20 ILE 85 HB -0.16 0.03 -0.05 -0.04 1.89 1.66 1mm5A20 ILE 85 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.30 1mm5A20 ILE 85 HG13 -0.06 0.06 0.28 -0.04 1.21 1.45 1mm5A20 ILE 85 HG23 -0.21 0.02 -0.12 -0.04 0.93 0.58 1mm5A20 ILE 85 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1mm5A20 ALA 86 H -0.19 0.37 0.24 -0.55 8.40 8.27 1mm5A20 ALA 86 HA -0.37 0.43 1.07 -0.75 4.34 4.72 1mm5A20 ALA 86 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.28 1mm5A20 GLY 87 H -1.14 0.23 0.34 -0.55 8.43 7.33 1mm5A20 GLY 87 HA2 -0.38 0.34 1.12 -0.51 4.01 4.58 1mm5A20 GLY 87 HA3 -1.41 0.01 0.35 -0.51 4.01 2.45 1mm5A20 TYR 88 H -0.06 0.38 0.34 -0.55 8.29 8.40 1mm5A20 TYR 88 HA -0.09 0.37 0.85 -0.75 4.56 4.93 1mm5A20 TYR 88 HB2 -0.11 -0.02 -0.02 -0.04 3.06 2.87 1mm5A20 TYR 88 HB3 -0.09 -0.03 -0.02 -0.04 2.98 2.80 1mm5A20 TYR 88 HD2 -0.12 -0.04 -0.23 -0.04 7.15 6.73 1mm5A20 TYR 88 HE2 -0.07 -0.03 -0.09 -0.04 6.85 6.61 1mm5A20 GLY 89 H 0.02 0.46 0.40 -0.55 8.43 8.76 1mm5A20 GLY 89 HA2 0.03 0.01 0.59 -0.51 4.01 4.13 1mm5A20 GLY 89 HA3 0.01 0.25 0.62 -0.51 4.01 4.38 1mm5A20 TRP 90 H -0.31 0.27 0.31 -0.55 7.97 7.69 1mm5A20 TRP 90 HA 0.23 0.38 0.94 -0.75 4.62 5.42 1mm5A20 TRP 90 HB2 0.28 -0.02 -0.03 -0.04 3.23 3.42 1mm5A20 TRP 90 HB3 0.20 -0.03 -0.14 -0.04 3.23 3.23 1mm5A20 TRP 90 HD1 0.03 -0.01 -0.02 -0.04 7.22 7.17 1mm5A20 TRP 90 HE1 0.04 0.00 0.01 -0.04 10.20 10.21 1mm5A20 TRP 90 HE3 0.17 0.06 -0.34 -0.04 7.59 7.44 1mm5A20 TRP 90 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 1mm5A20 TRP 90 HZ3 0.11 0.03 0.00 -0.04 7.13 7.23 1mm5A20 TRP 90 HH2 0.07 0.00 0.01 -0.04 7.19 7.23 1mm5A20 GLU 91 H 0.58 0.47 0.29 -0.55 8.60 9.39 1mm5A20 GLU 91 HA 0.16 0.18 0.90 -0.75 4.29 4.78 1mm5A20 GLU 91 HB2 0.10 -0.07 -0.41 -0.04 2.09 1.67 1mm5A20 GLU 91 HB3 0.09 0.04 -0.43 -0.04 1.99 1.64 1mm5A20 GLU 91 HG2 0.41 0.13 -0.15 -0.04 2.34 2.70 1mm5A20 GLU 91 HG3 0.23 -0.07 -0.21 -0.04 2.34 2.25 1mm5A20 SER 92 H 0.21 0.73 0.38 -0.55 8.46 9.23 1mm5A20 SER 92 HA 0.31 0.13 0.99 -0.75 4.49 5.16 1mm5A20 SER 92 HB2 0.19 -0.05 0.19 -0.04 3.95 4.24 1mm5A20 SER 92 HB3 0.24 0.06 0.11 -0.04 3.93 4.30 1mm5A20 THR 93 H 0.22 0.13 0.20 -0.55 8.28 8.28 1mm5A20 THR 93 HA 0.00 0.26 0.77 -0.75 4.39 4.67 1mm5A20 THR 93 HB -0.12 0.03 0.04 -0.04 4.32 4.23 1mm5A20 THR 93 HG23 -0.40 -0.01 -0.02 -0.04 1.22 0.75 1mm5A20 TRP 94 H 0.24 0.72 0.35 -0.55 7.97 8.73 1mm5A20 TRP 94 HA 0.08 0.13 0.93 -0.75 4.62 5.00 1mm5A20 TRP 94 HB2 0.06 0.04 -0.16 -0.04 3.23 3.13 1mm5A20 TRP 94 HB3 0.07 -0.07 0.11 -0.04 3.23 3.30 1mm5A20 TRP 94 HD1 0.04 -0.04 -0.11 -0.04 7.22 7.08 1mm5A20 TRP 94 HE1 0.02 -0.04 -0.08 -0.04 10.20 10.05 1mm5A20 TRP 94 HE3 0.07 0.14 0.07 -0.04 7.59 7.83 1mm5A20 TRP 94 HZ2 0.02 -0.04 -0.02 -0.04 7.44 7.36 1mm5A20 TRP 94 HZ3 0.06 0.00 0.03 -0.04 7.13 7.17 1mm5A20 TRP 94 HH2 0.03 -0.02 0.00 -0.04 7.19 7.16 1mm5A20 ARG 95 H -0.44 0.24 0.15 -0.55 8.46 7.86 1mm5A20 ARG 95 HA -0.14 0.20 0.97 -0.75 4.34 4.62 1mm5A20 ARG 95 HB2 -0.04 -0.07 -0.09 -0.04 1.90 1.66 1mm5A20 ARG 95 HB3 -0.18 0.05 0.01 -0.04 1.80 1.65 1mm5A20 ARG 95 HG2 -0.19 -0.10 0.11 -0.04 1.67 1.45 1mm5A20 ARG 95 HG3 -0.22 0.14 0.21 -0.04 1.67 1.77 1mm5A20 ARG 95 HD2 -1.18 0.00 -0.02 -0.04 3.22 1.98 1mm5A20 ARG 95 HD3 -0.26 -0.06 -0.03 -0.04 3.22 2.83 1mm5A20 PRO 96 HA -0.27 0.11 0.45 -0.51 4.44 4.22 1mm5A20 PRO 96 HB2 -0.09 -0.13 0.09 -0.04 2.28 2.10 1mm5A20 PRO 96 HB3 -0.09 0.09 0.13 -0.04 2.02 2.11 1mm5A20 PRO 96 HG2 -0.09 -0.17 0.08 -0.04 2.03 1.81 1mm5A20 PRO 96 HG3 -0.06 0.10 0.09 -0.04 2.03 2.11 1mm5A20 PRO 96 HD2 -0.12 0.19 0.30 -0.04 3.68 4.01 1mm5A20 PRO 96 HD3 -0.09 0.20 0.18 -0.04 3.65 3.90 1mm5A20 LEU 97 H -0.12 0.13 0.18 -0.55 8.37 8.01 1mm5A20 LEU 97 HA -0.11 0.16 0.41 -0.75 4.35 4.06 1mm5A20 LEU 97 HB2 -0.07 -0.05 0.19 -0.04 1.64 1.67 1mm5A20 LEU 97 HB3 -0.05 0.04 -0.02 -0.04 1.64 1.56 1mm5A20 LEU 97 HG -0.05 0.05 0.06 -0.04 1.64 1.66 1mm5A20 LEU 97 HD13 -0.07 0.01 0.03 -0.04 0.93 0.85 1mm5A20 LEU 97 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 1mm5A20 ALA 98 H -0.07 -0.02 -0.15 -0.55 8.40 7.61 1mm5A20 ALA 98 HA -0.05 0.09 0.36 -0.75 4.34 4.00 1mm5A20 ALA 98 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.29 1mm5A20 ASP 99 H -0.09 -0.02 -0.61 -0.55 8.40 7.13 1mm5A20 ASP 99 HA -0.12 0.02 0.30 -0.75 4.63 4.07 1mm5A20 ASP 99 HB2 -0.07 0.17 -0.29 -0.04 2.71 2.47 1mm5A20 ASP 99 HB3 -0.09 -0.04 0.11 -0.04 2.70 2.64 1mm5A20 GLU 100 H -0.07 0.06 0.06 -0.55 8.60 8.10 1mm5A20 GLU 100 HA -0.04 0.27 0.81 -0.75 4.29 4.58 1mm5A20 GLU 100 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 1mm5A20 GLU 100 HB3 0.04 -0.12 0.09 -0.04 1.99 1.95 1mm5A20 GLU 100 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1mm5A20 GLU 100 HG3 -0.00 -0.01 0.14 -0.04 2.34 2.43 1mm5A20 ASN 101 H 0.01 0.10 0.15 -0.55 8.53 8.25 1mm5A20 ASN 101 HA -0.05 0.15 0.37 -0.75 4.76 4.47 1mm5A20 ASN 101 HB2 -0.01 -0.14 0.10 -0.04 2.88 2.79 1mm5A20 ASN 101 HB3 -0.01 0.06 0.14 -0.04 2.79 2.93 1mm5A20 ASN 101 HD21 0.01 0.05 0.08 -0.04 7.03 7.13 1mm5A20 ASN 101 HD22 0.05 0.02 0.06 -0.04 7.74 7.83 1mm5A20 PHE 102 H 0.17 -0.09 -0.20 -0.55 8.34 7.66 1mm5A20 PHE 102 HA 0.06 0.31 0.55 -0.75 4.62 4.79 1mm5A20 PHE 102 HB2 0.00 -0.12 0.14 -0.04 3.15 3.13 1mm5A20 PHE 102 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1mm5A20 PHE 102 HD2 0.04 -0.04 -0.06 -0.04 7.28 7.18 1mm5A20 PHE 102 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1mm5A20 PHE 102 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.17 1mm5A20 HIS 103 H -0.07 0.45 0.41 -0.55 8.41 8.66 1mm5A20 HIS 103 HA 0.05 0.20 1.02 -0.75 4.63 5.14 1mm5A20 HIS 103 HB2 -0.07 0.09 0.03 -0.04 3.26 3.27 1mm5A20 HIS 103 HB3 -0.07 -0.06 -0.03 -0.04 3.20 3.00 1mm5A20 HIS 103 HD2 -0.09 -0.01 -0.08 -0.04 6.97 6.75 1mm5A20 HIS 103 HE1 -0.10 -0.06 -0.09 -0.04 7.75 7.46 1mm5A20 LEU 104 H 0.37 0.36 0.31 -0.55 8.37 8.86 1mm5A20 LEU 104 HA 0.16 0.20 1.15 -0.75 4.35 5.11 1mm5A20 LEU 104 HB2 0.37 0.29 0.27 -0.04 1.64 2.53 1mm5A20 LEU 104 HB3 0.26 -0.03 0.05 -0.04 1.64 1.88 1mm5A20 LEU 104 HG 0.28 -0.04 -0.00 -0.04 1.64 1.84 1mm5A20 LEU 104 HD13 0.18 0.01 0.08 -0.04 0.93 1.17 1mm5A20 LEU 104 HD23 0.41 0.04 -0.27 -0.04 0.89 1.03 1mm5A20 GLY 105 H 0.06 0.35 0.31 -0.55 8.43 8.61 1mm5A20 GLY 105 HA2 0.04 0.31 0.80 -0.51 4.01 4.65 1mm5A20 GLY 105 HA3 -0.06 0.01 0.26 -0.51 4.01 3.71 1mm5A20 LEU 106 H 0.06 0.46 0.28 -0.55 8.37 8.64 1mm5A20 LEU 106 HA -0.01 0.18 1.12 -0.75 4.35 4.88 1mm5A20 LEU 106 HB2 0.01 0.00 0.15 -0.04 1.64 1.77 1mm5A20 LEU 106 HB3 -0.01 0.02 0.04 -0.04 1.64 1.64 1mm5A20 LEU 106 HG -0.03 0.03 0.08 -0.04 1.64 1.67 1mm5A20 LEU 106 HD13 0.02 0.04 -0.24 -0.04 0.93 0.71 1mm5A20 LEU 106 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 1mm5A20 GLY 107 H -0.09 0.48 0.35 -0.55 8.43 8.62 1mm5A20 GLY 107 HA2 -0.29 -0.02 0.58 -0.51 4.01 3.78 1mm5A20 GLY 107 HA3 -0.19 0.23 0.67 -0.51 4.01 4.21 1mm5A20 PHE 108 H -0.70 0.29 0.36 -0.55 8.34 7.74 1mm5A20 PHE 108 HA -0.17 0.04 1.08 -0.75 4.62 4.81 1mm5A20 PHE 108 HB2 -0.56 -0.02 0.16 -0.04 3.15 2.69 1mm5A20 PHE 108 HB3 -0.21 0.04 -0.02 -0.04 3.06 2.83 1mm5A20 PHE 108 HD2 -0.17 -0.01 -0.19 -0.04 7.28 6.87 1mm5A20 PHE 108 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 1mm5A20 PHE 108 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1mm5A20 THR 109 H -0.00 0.70 0.37 -0.55 8.28 8.80 1mm5A20 THR 109 HA 0.04 0.12 0.79 -0.75 4.39 4.59 1mm5A20 THR 109 HB 0.17 -0.05 -0.17 -0.04 4.32 4.23 1mm5A20 THR 109 HG23 0.04 0.02 -0.39 -0.04 1.22 0.85 1mm5A20 ALA 110 H 0.05 0.57 0.22 -0.55 8.40 8.70 1mm5A20 ALA 110 HA 0.05 0.41 1.06 -0.75 4.34 5.09 1mm5A20 ALA 110 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1mm5A20 GLY 111 H 0.02 0.63 0.30 -0.55 8.43 8.83 1mm5A20 GLY 111 HA2 -0.09 0.05 0.62 -0.51 4.01 4.08 1mm5A20 GLY 111 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 1mm5A20 VAL 112 H -0.17 0.35 0.12 -0.55 8.24 7.99 1mm5A20 VAL 112 HA -0.12 0.11 0.62 -0.75 4.13 3.98 1mm5A20 VAL 112 HB -0.13 0.16 0.26 -0.04 2.12 2.37 1mm5A20 VAL 112 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.62 1mm5A20 VAL 112 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.78 1mm5A20 THR 113 H -0.15 0.37 0.07 -0.55 8.28 8.01 1mm5A20 THR 113 HA -0.17 0.17 0.89 -0.75 4.39 4.53 1mm5A20 THR 113 HB -0.16 -0.01 0.15 -0.04 4.32 4.26 1mm5A20 THR 113 HG23 -0.14 0.04 -0.00 -0.04 1.22 1.08 1mm5A20 ALA 114 H -0.17 0.34 0.21 -0.55 8.40 8.23 1mm5A20 ALA 114 HA -0.15 0.01 0.42 -0.75 4.34 3.86 1mm5A20 ALA 114 HB3 -0.18 0.03 0.17 -0.04 1.41 1.39 1mm5A20 ARG 115 H -0.12 0.10 0.12 -0.55 8.46 8.01 1mm5A20 ARG 115 HA -0.00 0.13 0.60 -0.75 4.34 4.31 1mm5A20 ARG 115 HB2 -0.11 0.10 -0.03 -0.04 1.90 1.82 1mm5A20 ARG 115 HB3 0.04 -0.18 -0.08 -0.04 1.80 1.54 1mm5A20 ARG 115 HG2 -0.09 -0.23 -0.21 -0.04 1.67 1.10 1mm5A20 ARG 115 HG3 -0.15 0.05 -0.30 -0.04 1.67 1.23 1mm5A20 ARG 115 HD2 -0.49 0.08 -0.07 -0.04 3.22 2.70 1mm5A20 ARG 115 HD3 -0.40 -0.04 -0.31 -0.04 3.22 2.43 1mm5A20 ASP 116 H 0.34 -0.09 0.12 -0.55 8.40 8.22 1mm5A20 ASP 116 HA 0.07 0.28 0.88 -0.75 4.63 5.10 1mm5A20 ASP 116 HB2 0.15 0.07 -0.13 -0.04 2.71 2.76 1mm5A20 ASP 116 HB3 0.12 -0.07 0.07 -0.04 2.70 2.78 1mm5A20 ASN 117 H 0.15 0.08 0.12 -0.55 8.53 8.34 1mm5A20 ASN 117 HA 0.01 0.23 0.66 -0.75 4.76 4.91 1mm5A20 ASN 117 HB2 -0.18 -0.03 0.01 -0.04 2.88 2.64 1mm5A20 ASN 117 HB3 -0.15 0.03 0.21 -0.04 2.79 2.84 1mm5A20 ASN 117 HD21 -0.06 -0.04 -0.09 -0.04 7.03 6.81 1mm5A20 ASN 117 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 1mm5A20 TRP 118 H 0.31 -0.08 0.01 -0.55 7.97 7.66 1mm5A20 TRP 118 HA 0.00 0.25 0.82 -0.75 4.62 4.94 1mm5A20 TRP 118 HB2 -0.01 -0.19 0.20 -0.04 3.23 3.19 1mm5A20 TRP 118 HB3 -0.00 0.09 0.07 -0.04 3.23 3.35 1mm5A20 TRP 118 HD1 -0.03 -0.39 0.14 -0.04 7.22 6.89 1mm5A20 TRP 118 HE1 -0.03 0.05 0.00 -0.04 10.20 10.18 1mm5A20 TRP 118 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 1mm5A20 TRP 118 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.39 1mm5A20 TRP 118 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.09 1mm5A20 TRP 118 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 1mm5A20 ASN 119 H 0.27 -0.02 -0.01 -0.55 8.53 8.22 1mm5A20 ASN 119 HA 0.15 0.14 0.39 -0.75 4.76 4.68 1mm5A20 ASN 119 HB2 0.18 -0.08 -0.22 -0.04 2.88 2.71 1mm5A20 ASN 119 HB3 0.15 0.03 -0.01 -0.04 2.79 2.91 1mm5A20 ASN 119 HD21 0.09 -0.04 0.04 -0.04 7.03 7.07 1mm5A20 ASN 119 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 1mm5A20 TYR 120 H 0.16 0.10 0.11 -0.55 8.29 8.11 1mm5A20 TYR 120 HA 0.04 0.06 0.35 -0.75 4.56 4.25 1mm5A20 TYR 120 HB2 0.03 0.10 -0.39 -0.04 3.06 2.76 1mm5A20 TYR 120 HB3 0.02 0.00 0.09 -0.04 2.98 3.05 1mm5A20 TYR 120 HD2 0.02 0.08 0.14 -0.04 7.15 7.35 1mm5A20 TYR 120 HE2 0.02 -0.00 0.03 -0.04 6.85 6.85 1mm5A20 ILE 121 H 0.02 -0.01 0.12 -0.55 8.25 7.83 1mm5A20 ILE 121 HA -0.02 0.25 0.92 -0.75 4.18 4.58 1mm5A20 ILE 121 HB 0.02 -0.01 -0.08 -0.04 1.89 1.78 1mm5A20 ILE 121 HG12 -0.08 0.00 -0.01 -0.04 1.49 1.36 1mm5A20 ILE 121 HG13 -0.08 0.16 -0.03 -0.04 1.21 1.22 1mm5A20 ILE 121 HG23 -0.05 -0.03 0.08 -0.04 0.93 0.89 1mm5A20 ILE 121 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.83 1mm5A20 PRO 122 HA -0.19 0.15 0.32 -0.51 4.44 4.21 1mm5A20 PRO 122 HB2 -0.12 -0.02 -0.07 -0.04 2.28 2.03 1mm5A20 PRO 122 HB3 -0.14 0.13 -0.01 -0.04 2.02 1.96 1mm5A20 PRO 122 HG2 -0.09 0.03 0.02 -0.04 2.03 1.96 1mm5A20 PRO 122 HG3 -0.12 0.01 0.01 -0.04 2.03 1.89 1mm5A20 PRO 122 HD2 -0.07 0.10 0.18 -0.04 3.68 3.85 1mm5A20 PRO 122 HD3 -0.08 0.15 0.08 -0.04 3.65 3.76 1mm5A20 LEU 123 H -0.22 0.50 0.21 -0.55 8.37 8.31 1mm5A20 LEU 123 HA -0.29 0.22 0.99 -0.75 4.35 4.52 1mm5A20 LEU 123 HB2 -0.56 -0.02 0.05 -0.04 1.64 1.07 1mm5A20 LEU 123 HB3 -0.26 -0.05 0.26 -0.04 1.64 1.55 1mm5A20 LEU 123 HG -0.32 0.06 0.05 -0.04 1.64 1.40 1mm5A20 LEU 123 HD13 -0.50 -0.02 0.02 -0.04 0.93 0.39 1mm5A20 LEU 123 HD23 -0.13 0.03 -0.06 -0.04 0.89 0.69 1mm5A20 PRO 124 HA -0.09 0.20 0.35 -0.51 4.44 4.39 1mm5A20 PRO 124 HB2 -0.05 -0.03 -0.12 -0.04 2.28 2.05 1mm5A20 PRO 124 HB3 -0.07 0.01 -0.04 -0.04 2.02 1.87 1mm5A20 PRO 124 HG2 -0.08 0.00 0.00 -0.04 2.03 1.92 1mm5A20 PRO 124 HG3 -0.08 0.02 -0.02 -0.04 2.03 1.92 1mm5A20 PRO 124 HD2 -0.16 0.13 0.21 -0.04 3.68 3.82 1mm5A20 PRO 124 HD3 -0.13 0.14 -0.27 -0.04 3.65 3.34 1mm5A20 VAL 125 H -0.04 0.08 0.03 -0.55 8.24 7.77 1mm5A20 VAL 125 HA -0.02 0.10 0.76 -0.75 4.13 4.22 1mm5A20 VAL 125 HB -0.01 -0.10 0.17 -0.04 2.12 2.14 1mm5A20 VAL 125 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1mm5A20 VAL 125 HG23 -0.06 0.09 -0.21 -0.04 0.95 0.73 1mm5A20 LEU 126 H 0.03 0.17 0.11 -0.55 8.37 8.13 1mm5A20 LEU 126 HA 0.10 0.11 0.71 -0.75 4.35 4.52 1mm5A20 LEU 126 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 1mm5A20 LEU 126 HB3 0.08 0.01 0.15 -0.04 1.64 1.84 1mm5A20 LEU 126 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 1mm5A20 LEU 126 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1mm5A20 LEU 126 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 1mm5A20 LEU 127 H 0.15 0.56 0.42 -0.55 8.37 8.96 1mm5A20 LEU 127 HA 0.16 0.12 0.81 -0.75 4.35 4.70 1mm5A20 LEU 127 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 1mm5A20 LEU 127 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 1mm5A20 LEU 127 HG 0.06 0.12 0.15 -0.04 1.64 1.93 1mm5A20 LEU 127 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.83 1mm5A20 LEU 127 HD23 0.04 -0.08 -0.32 -0.04 0.89 0.49 1mm5A20 PRO 128 HA -1.56 -0.01 0.65 -0.51 4.44 3.01 1mm5A20 PRO 128 HB2 -0.47 0.02 0.05 -0.04 2.28 1.83 1mm5A20 PRO 128 HB3 -1.53 -0.02 0.14 -0.04 2.02 0.57 1mm5A20 PRO 128 HG2 -0.11 0.06 0.31 -0.04 2.03 2.25 1mm5A20 PRO 128 HG3 -0.13 -0.04 0.15 -0.04 2.03 1.97 1mm5A20 PRO 128 HD2 -0.02 0.35 0.50 -0.04 3.68 4.46 1mm5A20 PRO 128 HD3 0.05 0.05 0.27 -0.04 3.65 3.99 1mm5A20 LEU 129 H -0.36 0.71 0.54 -0.55 8.37 8.72 1mm5A20 LEU 129 HA -0.01 0.11 0.96 -0.75 4.35 4.65 1mm5A20 LEU 129 HB2 -0.04 -0.05 -0.16 -0.04 1.64 1.36 1mm5A20 LEU 129 HB3 0.00 0.01 -0.18 -0.04 1.64 1.43 1mm5A20 LEU 129 HG 0.11 0.01 -0.10 -0.04 1.64 1.62 1mm5A20 LEU 129 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.67 1mm5A20 LEU 129 HD23 0.17 0.07 -0.32 -0.04 0.89 0.77 1mm5A20 ALA 130 H 0.04 0.71 0.36 -0.55 8.40 8.97 1mm5A20 ALA 130 HA -0.01 0.16 1.07 -0.75 4.34 4.81 1mm5A20 ALA 130 HB3 0.01 0.00 0.16 -0.04 1.41 1.54 1mm5A20 SER 131 H 0.03 0.61 0.37 -0.55 8.46 8.92 1mm5A20 SER 131 HA 0.07 0.19 0.93 -0.75 4.49 4.93 1mm5A20 SER 131 HB2 -0.02 -0.07 -0.03 -0.04 3.95 3.79 1mm5A20 SER 131 HB3 0.01 0.02 -0.10 -0.04 3.93 3.81 1mm5A20 VAL 132 H 0.12 0.85 0.36 -0.55 8.24 9.01 1mm5A20 VAL 132 HA 0.06 0.28 1.17 -0.75 4.13 4.88 1mm5A20 VAL 132 HB 0.08 -0.05 0.00 -0.04 2.12 2.11 1mm5A20 VAL 132 HG13 0.20 0.02 0.07 -0.04 0.97 1.22 1mm5A20 VAL 132 HG23 -0.07 0.01 0.00 -0.04 0.95 0.86 1mm5A20 GLY 133 H -0.03 0.69 0.41 -0.55 8.43 8.96 1mm5A20 GLY 133 HA2 -0.10 0.19 1.09 -0.51 4.01 4.68 1mm5A20 GLY 133 HA3 -0.04 0.03 0.38 -0.51 4.01 3.87 1mm5A20 TYR 134 H -0.43 0.61 0.22 -0.55 8.29 8.15 1mm5A20 TYR 134 HA -0.24 -0.02 0.55 -0.75 4.56 4.10 1mm5A20 TYR 134 HB2 -0.13 -0.05 -0.00 -0.04 3.06 2.84 1mm5A20 TYR 134 HB3 -0.52 0.06 -0.06 -0.04 2.98 2.42 1mm5A20 TYR 134 HD2 -0.15 -0.07 -0.32 -0.04 7.15 6.57 1mm5A20 TYR 134 HE2 0.05 -0.05 -0.02 -0.04 6.85 6.78 1mm5A20 GLY 135 H -0.04 0.08 0.05 -0.55 8.43 7.97 1mm5A20 GLY 135 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1mm5A20 GLY 135 HA3 -0.06 0.08 0.45 -0.51 4.01 3.98 1mm5A20 PRO 136 HA -0.25 0.12 0.58 -0.51 4.44 4.38 1mm5A20 PRO 136 HB2 -0.28 0.03 0.26 -0.04 2.28 2.24 1mm5A20 PRO 136 HB3 -0.19 0.00 0.13 -0.04 2.02 1.93 1mm5A20 PRO 136 HG2 -0.13 0.05 0.03 -0.04 2.03 1.93 1mm5A20 PRO 136 HG3 -0.10 0.00 0.09 -0.04 2.03 1.99 1mm5A20 PRO 136 HD2 -0.10 0.17 0.19 -0.04 3.68 3.91 1mm5A20 PRO 136 HD3 -0.08 0.03 0.22 -0.04 3.65 3.78 1mm5A20 VAL 137 H -0.40 0.42 -0.62 -0.55 8.24 7.09 1mm5A20 VAL 137 HA -0.33 0.15 0.89 -0.75 4.13 4.08 1mm5A20 VAL 137 HB -0.72 0.04 0.05 -0.04 2.12 1.45 1mm5A20 VAL 137 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 1mm5A20 VAL 137 HG23 -0.10 -0.00 -0.21 -0.04 0.95 0.60 1mm5A20 THR 138 H -0.19 0.40 0.26 -0.55 8.28 8.21 1mm5A20 THR 138 HA -0.22 0.22 1.16 -0.75 4.39 4.78 1mm5A20 THR 138 HB -0.07 -0.02 -0.07 -0.04 4.32 4.12 1mm5A20 THR 138 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.98 1mm5A20 PHE 139 H 0.34 0.56 0.34 -0.55 8.34 9.03 1mm5A20 PHE 139 HA 0.10 0.22 1.05 -0.75 4.62 5.23 1mm5A20 PHE 139 HB2 0.39 -0.01 0.04 -0.04 3.15 3.53 1mm5A20 PHE 139 HB3 0.13 -0.05 0.02 -0.04 3.06 3.11 1mm5A20 PHE 139 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.21 1mm5A20 PHE 139 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 1mm5A20 PHE 139 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1mm5A20 GLN 140 H -0.26 0.49 0.38 -0.55 8.47 8.53 1mm5A20 GLN 140 HA 0.14 0.16 1.01 -0.75 4.36 4.91 1mm5A20 GLN 140 HB2 0.06 0.04 0.03 -0.04 2.15 2.24 1mm5A20 GLN 140 HB3 0.16 -0.00 -0.09 -0.04 2.02 2.04 1mm5A20 GLN 140 HG2 0.03 -0.01 -0.15 -0.04 2.40 2.24 1mm5A20 GLN 140 HG3 0.05 0.02 0.07 -0.04 2.39 2.48 1mm5A20 GLN 140 HE21 0.01 0.06 -0.49 -0.04 6.97 6.51 1mm5A20 GLN 140 HE22 -0.09 -0.02 -0.33 -0.04 7.69 7.22 1mm5A20 MET 141 H 0.15 0.29 0.12 -0.55 8.47 8.48 1mm5A20 MET 141 HA 0.17 0.31 1.14 -0.75 4.52 5.39 1mm5A20 MET 141 HB2 0.18 -0.05 -0.09 -0.04 2.15 2.15 1mm5A20 MET 141 HB3 0.12 -0.06 0.05 -0.04 2.03 2.11 1mm5A20 MET 141 HG2 0.20 0.09 -0.10 -0.04 2.63 2.78 1mm5A20 MET 141 HG3 0.13 0.02 -0.02 -0.04 2.56 2.65 1mm5A20 MET 141 HE3 -0.18 -0.00 -0.09 -0.04 2.10 1.78 1mm5A20 THR 142 H 0.17 0.70 0.36 -0.55 8.28 8.95 1mm5A20 THR 142 HA 0.14 0.20 1.12 -0.75 4.39 5.09 1mm5A20 THR 142 HB 0.25 -0.02 -0.07 -0.04 4.32 4.44 1mm5A20 THR 142 HG23 0.23 0.04 -0.02 -0.04 1.22 1.43 1mm5A20 TYR 143 H 0.14 0.56 0.28 -0.55 8.29 8.72 1mm5A20 TYR 143 HA 0.13 0.20 1.05 -0.75 4.56 5.18 1mm5A20 TYR 143 HB2 -0.04 -0.02 0.02 -0.04 3.06 2.98 1mm5A20 TYR 143 HB3 0.01 -0.02 -0.08 -0.04 2.98 2.85 1mm5A20 TYR 143 HD2 0.01 -0.05 -0.35 -0.04 7.15 6.73 1mm5A20 TYR 143 HE2 -0.16 -0.02 -0.14 -0.04 6.85 6.49 1mm5A20 ILE 144 H 0.07 0.52 0.26 -0.55 8.25 8.55 1mm5A20 ILE 144 HA 0.08 0.21 1.03 -0.75 4.18 4.75 1mm5A20 ILE 144 HB 0.06 -0.04 0.03 -0.04 1.89 1.90 1mm5A20 ILE 144 HG12 0.05 -0.01 0.05 -0.04 1.49 1.53 1mm5A20 ILE 144 HG13 0.06 0.20 -0.03 -0.04 1.21 1.40 1mm5A20 ILE 144 HG23 0.07 -0.00 0.17 -0.04 0.93 1.13 1mm5A20 ILE 144 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 1mm5A20 PRO 145 HA 0.07 -0.01 0.40 -0.51 4.44 4.39 1mm5A20 PRO 145 HB2 0.08 0.04 0.02 -0.04 2.28 2.38 1mm5A20 PRO 145 HB3 0.08 -0.02 0.16 -0.04 2.02 2.19 1mm5A20 PRO 145 HG2 0.15 0.04 0.14 -0.04 2.03 2.32 1mm5A20 PRO 145 HG3 0.11 0.01 0.10 -0.04 2.03 2.21 1mm5A20 PRO 145 HD2 0.10 0.14 0.33 -0.04 3.68 4.20 1mm5A20 PRO 145 HD3 0.10 0.44 0.31 -0.04 3.65 4.45 1mm5A20 GLY 146 H 0.04 0.18 0.23 -0.55 8.43 8.33 1mm5A20 GLY 146 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 1mm5A20 GLY 146 HA3 0.06 0.34 0.43 -0.51 4.01 4.32 1mm5A20 THR 147 H 0.09 0.24 -0.01 -0.55 8.28 8.05 1mm5A20 THR 147 HA 0.24 0.20 0.65 -0.75 4.39 4.72 1mm5A20 THR 147 HB 0.13 0.04 0.20 -0.04 4.32 4.65 1mm5A20 THR 147 HG23 0.09 0.02 0.01 -0.04 1.22 1.29 1mm5A20 TYR 148 H 0.06 0.43 -0.63 -0.55 8.29 7.60 1mm5A20 TYR 148 HA 0.08 0.07 0.17 -0.75 4.56 4.14 1mm5A20 TYR 148 HB2 0.06 0.13 0.07 -0.04 3.06 3.28 1mm5A20 TYR 148 HB3 0.07 0.06 0.01 -0.04 2.98 3.08 1mm5A20 TYR 148 HD2 0.06 -0.08 -0.19 -0.04 7.15 6.90 1mm5A20 TYR 148 HE2 0.05 0.01 -0.01 -0.04 6.85 6.85 1mm5A20 ASN 149 H 0.21 0.51 0.39 -0.55 8.53 9.10 1mm5A20 ASN 149 HA 0.11 0.12 0.36 -0.75 4.76 4.60 1mm5A20 ASN 149 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 1mm5A20 ASN 149 HB3 0.06 0.02 0.05 -0.04 2.79 2.88 1mm5A20 ASN 149 HD21 0.04 -0.00 0.04 -0.04 7.03 7.08 1mm5A20 ASN 149 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 1mm5A20 ASN 150 H 0.11 0.01 -0.84 -0.55 8.53 7.27 1mm5A20 ASN 150 HA 0.06 0.24 0.66 -0.75 4.76 4.96 1mm5A20 ASN 150 HB2 0.08 -0.23 0.03 -0.04 2.88 2.71 1mm5A20 ASN 150 HB3 0.06 0.07 0.20 -0.04 2.79 3.08 1mm5A20 ASN 150 HD21 0.04 0.04 0.06 -0.04 7.03 7.13 1mm5A20 ASN 150 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 1mm5A20 GLY 151 H 0.08 0.50 -0.78 -0.55 8.43 7.68 1mm5A20 GLY 151 HA2 0.07 0.04 0.24 -0.51 4.01 3.84 1mm5A20 GLY 151 HA3 0.06 0.12 0.37 -0.51 4.01 4.06 1mm5A20 ASN 152 H 0.05 0.25 0.08 -0.55 8.53 8.36 1mm5A20 ASN 152 HA 0.05 -0.03 0.30 -0.75 4.76 4.33 1mm5A20 ASN 152 HB2 0.04 -0.06 -0.27 -0.04 2.88 2.55 1mm5A20 ASN 152 HB3 0.14 0.12 0.22 -0.04 2.79 3.22 1mm5A20 ASN 152 HD21 0.17 0.05 0.12 -0.04 7.03 7.32 1mm5A20 ASN 152 HD22 0.07 -0.04 0.02 -0.04 7.74 7.76 1mm5A20 VAL 153 H 0.06 0.16 -0.13 -0.55 8.24 7.78 1mm5A20 VAL 153 HA 0.02 0.16 0.85 -0.75 4.13 4.41 1mm5A20 VAL 153 HB 0.12 0.13 -0.19 -0.04 2.12 2.13 1mm5A20 VAL 153 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.88 1mm5A20 VAL 153 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 1mm5A20 TYR 154 H -0.68 0.21 0.21 -0.55 8.29 7.48 1mm5A20 TYR 154 HA -0.26 0.19 1.06 -0.75 4.56 4.80 1mm5A20 TYR 154 HB2 -0.47 0.12 0.10 -0.04 3.06 2.77 1mm5A20 TYR 154 HB3 -2.18 -0.05 -0.01 -0.04 2.98 0.69 1mm5A20 TYR 154 HD2 -0.47 0.01 -0.21 -0.04 7.15 6.44 1mm5A20 TYR 154 HE2 -0.44 0.00 -0.05 -0.04 6.85 6.32 1mm5A20 PHE 155 H 0.18 0.40 0.29 -0.55 8.34 8.65 1mm5A20 PHE 155 HA -0.17 0.11 1.08 -0.75 4.62 4.88 1mm5A20 PHE 155 HB2 -0.08 -0.02 0.06 -0.04 3.15 3.06 1mm5A20 PHE 155 HB3 -0.51 0.13 0.08 -0.04 3.06 2.72 1mm5A20 PHE 155 HD2 -0.26 -0.00 -0.14 -0.04 7.28 6.84 1mm5A20 PHE 155 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 1mm5A20 PHE 155 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1mm5A20 ALA 156 H -0.35 0.40 0.37 -0.55 8.40 8.27 1mm5A20 ALA 156 HA -0.06 0.33 1.14 -0.75 4.34 5.01 1mm5A20 ALA 156 HB3 -0.01 -0.08 0.08 -0.04 1.41 1.35 1mm5A20 TRP 157 H -0.26 0.42 0.36 -0.55 7.97 7.94 1mm5A20 TRP 157 HA -0.13 0.04 0.73 -0.75 4.62 4.50 1mm5A20 TRP 157 HB2 -0.13 -0.01 -0.06 -0.04 3.23 2.99 1mm5A20 TRP 157 HB3 -0.19 0.05 -0.11 -0.04 3.23 2.95 1mm5A20 TRP 157 HD1 -0.02 -0.02 -0.32 -0.04 7.22 6.81 1mm5A20 TRP 157 HE1 -0.01 -0.03 -0.16 -0.04 10.20 9.96 1mm5A20 TRP 157 HE3 -0.00 0.01 -0.05 -0.04 7.59 7.51 1mm5A20 TRP 157 HZ2 0.01 -0.02 -0.08 -0.04 7.44 7.31 1mm5A20 TRP 157 HZ3 0.11 -0.04 -0.08 -0.04 7.13 7.08 1mm5A20 TRP 157 HH2 0.26 -0.01 -0.07 -0.04 7.19 7.34 1mm5A20 MET 158 H 0.14 0.42 0.20 -0.55 8.47 8.69 1mm5A20 MET 158 HA -0.23 0.17 1.00 -0.75 4.52 4.71 1mm5A20 MET 158 HB2 0.01 0.31 0.12 -0.04 2.15 2.54 1mm5A20 MET 158 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.99 1mm5A20 MET 158 HG2 -0.03 -0.01 0.01 -0.04 2.63 2.56 1mm5A20 MET 158 HG3 -0.27 -0.16 -0.14 -0.04 2.56 1.95 1mm5A20 MET 158 HE3 0.11 -0.01 -0.00 -0.04 2.10 2.16 1mm5A20 ARG 159 H -0.06 0.55 0.38 -0.55 8.46 8.78 1mm5A20 ARG 159 HA -0.15 0.41 1.06 -0.75 4.34 4.91 1mm5A20 ARG 159 HB2 -0.31 -0.02 -0.21 -0.04 1.90 1.32 1mm5A20 ARG 159 HB3 -0.10 -0.07 0.01 -0.04 1.80 1.60 1mm5A20 ARG 159 HG2 -0.01 -0.05 -0.18 -0.04 1.67 1.39 1mm5A20 ARG 159 HG3 -0.22 0.23 0.11 -0.04 1.67 1.75 1mm5A20 ARG 159 HD2 -0.00 -0.01 -0.17 -0.04 3.22 2.99 1mm5A20 ARG 159 HD3 -0.22 -0.00 -0.20 -0.04 3.22 2.76 1mm5A20 PHE 160 H 0.19 0.31 0.27 -0.55 8.34 8.56 1mm5A20 PHE 160 HA -0.03 0.18 0.98 -0.75 4.62 5.00 1mm5A20 PHE 160 HB2 0.08 -0.03 0.06 -0.04 3.15 3.22 1mm5A20 PHE 160 HB3 0.15 0.03 -0.07 -0.04 3.06 3.12 1mm5A20 PHE 160 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.15 1mm5A20 PHE 160 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1mm5A20 PHE 160 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 1mm5A20 GLN 161 H -0.30 0.21 0.12 -0.55 8.47 7.96 1mm5A20 GLN 161 HA 0.04 0.14 0.80 -0.75 4.36 4.58 1mm5A20 GLN 161 HB2 -0.15 0.00 -0.00 -0.04 2.15 1.95 1mm5A20 GLN 161 HB3 -0.19 -0.01 0.05 -0.04 2.02 1.84 1mm5A20 GLN 161 HG2 -0.11 -0.01 -0.13 -0.04 2.40 2.11 1mm5A20 GLN 161 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 1mm5A20 GLN 161 HE21 -0.13 -0.03 -0.06 -0.04 6.97 6.71 1mm5A20 GLN 161 HE22 -0.08 0.03 -0.06 -0.04 7.69 7.55 1mm5A20 PHE 162 H 0.15 0.39 0.28 -0.55 8.34 8.61 1mm5A20 PHE 162 HA -0.01 0.10 0.89 -0.75 4.62 4.85 1mm5A20 PHE 162 HB2 0.10 0.03 -0.13 -0.04 3.15 3.11 1mm5A20 PHE 162 HB3 0.07 -0.05 -0.01 -0.04 3.06 3.03 1mm5A20 PHE 162 HD2 0.10 0.03 -0.04 -0.04 7.28 7.32 1mm5A20 PHE 162 HE2 0.09 -0.02 0.01 -0.04 7.38 7.41 1mm5A20 PHE 162 HZ 0.07 -0.03 0.01 -0.04 7.32 7.33 1mm5A20 LEU 163 H 0.21 0.20 0.17 -0.55 8.37 8.40 1mm5A20 LEU 163 HA 0.13 0.17 0.98 -0.75 4.35 4.88 1mm5A20 LEU 163 HB2 0.00 -0.03 -0.00 -0.04 1.64 1.57 1mm5A20 LEU 163 HB3 0.05 0.09 0.01 -0.04 1.64 1.76 1mm5A20 LEU 163 HG -0.51 0.07 -0.04 -0.04 1.64 1.12 1mm5A20 LEU 163 HD13 -0.16 -0.02 -0.33 -0.04 0.93 0.38 1mm5A20 LEU 163 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 1mm5A20 GLU 164 H 0.18 0.23 0.15 -0.55 8.60 8.62 1mm5A20 GLU 164 HA 0.25 0.03 0.71 -0.75 4.29 4.54 1mm5A20 GLU 164 HB2 0.16 0.08 0.13 -0.04 2.09 2.43 1mm5A20 GLU 164 HB3 0.20 0.04 -0.06 -0.04 1.99 2.14 1mm5A20 GLU 164 HG2 0.09 0.07 -0.07 -0.04 2.34 2.39 1mm5A20 GLU 164 HG3 0.22 -0.06 -0.04 -0.04 2.34 2.42 1mm5A20 HIS 165 H 0.09 -0.00 0.20 -0.55 8.41 8.15 1mm5A20 HIS 165 HA 0.04 0.24 0.85 -0.75 4.63 5.01 1mm5A20 HIS 165 HB2 -0.07 0.03 -0.21 -0.04 3.26 2.97 1mm5A20 HIS 165 HB3 -0.19 -0.02 0.02 -0.04 3.20 2.97 1mm5A20 HIS 165 HD2 0.02 -0.00 0.10 -0.04 6.97 7.04 1mm5A20 HIS 165 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1mm5A20 HIS 166 H -0.31 0.06 0.15 -0.55 8.41 7.76 1mm5A20 HIS 166 HA -0.01 0.26 0.83 -0.75 4.63 4.96 1mm5A20 HIS 166 HB2 -0.10 0.02 0.21 -0.04 3.26 3.35 1mm5A20 HIS 166 HB3 -0.07 0.02 0.05 -0.04 3.20 3.16 1mm5A20 HIS 166 HD2 -0.40 0.02 -0.31 -0.04 6.97 6.24 1mm5A20 HIS 166 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 1mm5A20 HIS 167 H 0.20 0.10 -0.43 -0.55 8.41 7.74 1mm5A20 HIS 167 HA 0.02 0.15 0.88 -0.75 4.63 4.93 1mm5A20 HIS 167 HB2 0.14 -0.14 0.02 -0.04 3.26 3.24 1mm5A20 HIS 167 HB3 0.19 0.18 -0.12 -0.04 3.20 3.40 1mm5A20 HIS 167 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 1mm5A20 HIS 167 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.61 1mm5A20 HIS 168 H -0.06 0.10 0.12 -0.55 8.41 8.03 1mm5A20 HIS 168 HA -0.13 0.03 0.44 -0.75 4.63 4.21 1mm5A20 HIS 168 HB2 -0.08 0.09 0.05 -0.04 3.26 3.28 1mm5A20 HIS 168 HB3 -0.04 -0.02 0.09 -0.04 3.20 3.19 1mm5A20 HIS 168 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.89 1mm5A20 HIS 168 HE1 0.16 -0.00 -0.00 -0.04 7.75 7.86 1mm5A20 HIS 169 H -0.11 0.04 0.15 -0.55 8.41 7.95 1mm5A20 HIS 169 HA 0.07 0.17 0.49 -0.75 4.63 4.61 1mm5A20 HIS 169 HB2 0.01 -0.05 0.06 -0.04 3.26 3.24 1mm5A20 HIS 169 HB3 0.03 0.01 0.11 -0.04 3.20 3.30 1mm5A20 HIS 169 HD2 0.03 -0.04 0.02 -0.04 6.97 6.94 1mm5A20 HIS 169 HE1 0.08 0.02 -0.04 -0.04 7.75 7.76 1mm5A20 HIS 170 H 0.17 0.23 0.04 -0.55 8.41 8.31 1mm5A20 HIS 170 HA -0.04 0.24 0.71 -0.75 4.63 4.79 1mm5A20 HIS 170 HB2 -0.01 0.03 0.01 -0.04 3.26 3.26 1mm5A20 HIS 170 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 1mm5A20 HIS 170 HD2 -0.05 0.05 -0.16 -0.04 6.97 6.76 1mm5A20 HIS 170 HE1 -0.08 -0.04 -0.03 -0.04 7.75 7.56