============================================================================= 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 12.704 -31.807 9.155 -99.200 -91.000 TRP6 6 1.020 13.577 -30.245 7.617 -99.200 -91.000 PHE 10 1.000 9.527 -27.332 4.300 -99.200 -91.000 TRP 18 1.040 -1.506 -21.257 0.290 -99.200 -91.000 TRP6 18 1.020 -3.566 -22.108 -0.483 -99.200 -91.000 HIS 23 0.900 2.474 -12.685 5.613 -99.200 -91.000 TYR 24 0.840 3.001 -5.913 13.176 -99.200 -91.000 TYR 27 0.840 5.989 1.587 3.509 -99.200 -91.000 TRP 33 1.040 17.214 13.573 -5.547 -99.200 -91.000 TRP6 33 1.020 17.774 15.345 -7.001 -99.200 -91.000 HIS 34 0.900 15.778 17.159 2.120 -99.200 -91.000 PHE 37 1.000 19.236 27.498 -6.186 -99.200 -91.000 TYR 39 0.840 29.483 24.516 -3.034 -99.200 -91.000 TYR 47 0.840 27.930 17.834 16.084 -99.200 -91.000 TRP 52 1.040 12.425 7.725 17.117 -99.200 -91.000 TRP6 52 1.020 14.086 7.431 18.766 -99.200 -91.000 PHE 56 1.000 4.778 -0.856 13.025 -99.200 -91.000 TRP 61 1.040 -2.123 -12.462 -1.445 -99.200 -91.000 TRP6 61 1.020 -1.199 -11.971 0.670 -99.200 -91.000 TRP 67 1.040 -0.026 -8.789 -3.211 -99.200 -91.000 TRP6 67 1.020 1.734 -8.043 -1.827 -99.200 -91.000 HIS 68 0.900 -6.621 -5.626 -1.176 -99.200 -91.000 TYR 71 0.840 -0.149 3.897 3.100 -99.200 -91.000 PHE 75 1.000 7.594 11.152 9.754 -99.200 -91.000 TRP 79 1.040 4.763 21.760 22.887 -99.200 -91.000 TRP6 79 1.020 5.864 23.332 24.261 -99.200 -91.000 TRP 82 1.040 1.212 10.329 19.176 -99.200 -91.000 TRP6 82 1.020 -0.627 9.055 18.425 -99.200 -91.000 TYR 88 0.840 -7.267 0.163 3.720 -99.200 -91.000 TRP 90 1.040 -6.755 0.026 -3.666 -99.200 -91.000 TRP6 90 1.020 -6.942 2.296 -3.050 -99.200 -91.000 TRP 94 1.040 2.944 -9.882 -15.091 -99.200 -91.000 TRP6 94 1.020 4.902 -10.387 -16.307 -99.200 -91.000 PHE 102 1.000 14.252 -8.513 -11.217 -99.200 -91.000 HIS 103 0.900 6.021 -9.810 -5.812 -99.200 -91.000 PHE 108 1.000 -2.192 5.373 -9.921 -99.200 -91.000 TRP 118 1.040 -12.026 24.504 13.837 -99.200 -91.000 TRP6 118 1.020 -11.142 25.982 12.223 -99.200 -91.000 TYR 120 0.840 -8.965 12.196 15.156 -99.200 -91.000 TYR 134 0.840 17.162 -9.242 -6.261 -99.200 -91.000 PHE 139 1.000 15.426 0.318 -1.919 -99.200 -91.000 TYR 143 0.840 9.293 9.647 -9.684 -99.200 -91.000 TYR 148 0.840 9.635 20.249 -15.213 -99.200 -91.000 TYR 154 0.840 13.592 10.463 -7.802 -99.200 -91.000 PHE 155 1.000 9.718 13.294 -1.079 -99.200 -91.000 TRP 157 1.040 8.987 6.734 1.178 -99.200 -91.000 TRP6 157 1.020 9.247 8.040 3.126 -99.200 -91.000 PHE 160 1.000 14.280 -5.238 6.219 -99.200 -91.000 PHE 162 1.000 10.132 -9.672 12.683 -99.200 -91.000 HIS 165 0.900 4.030 -19.149 14.533 -99.200 -91.000 HIS 166 0.900 -1.533 -15.943 18.376 -99.200 -91.000 HIS 167 0.900 -1.418 -23.028 15.711 -99.200 -91.000 HIS 168 0.900 -4.246 -20.140 24.199 -99.200 -91.000 HIS 169 0.900 -1.606 -26.118 18.179 -99.200 -91.000 HIS 170 0.900 -3.728 -27.382 27.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A15 MET 1 HA 0.02 0.00 0.15 -0.75 4.52 3.94 1mm5A15 MET 1 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1mm5A15 MET 1 HB3 0.01 0.04 0.16 -0.04 2.03 2.20 1mm5A15 MET 1 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 1mm5A15 MET 1 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1mm5A15 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1mm5A15 ASN 2 H 0.02 -0.06 0.14 -0.55 8.53 8.09 1mm5A15 ASN 2 HA 0.02 0.10 0.40 -0.75 4.76 4.53 1mm5A15 ASN 2 HB2 -0.09 0.00 0.04 -0.04 2.88 2.79 1mm5A15 ASN 2 HB3 -0.03 0.29 0.11 -0.04 2.79 3.11 1mm5A15 ASN 2 HD21 -0.02 0.16 -0.43 -0.04 7.03 6.70 1mm5A15 ASN 2 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1mm5A15 ALA 3 H -0.01 0.18 0.20 -0.55 8.40 8.22 1mm5A15 ALA 3 HA -0.02 0.21 0.60 -0.75 4.34 4.37 1mm5A15 ALA 3 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 1mm5A15 ASP 4 H 0.03 0.14 0.14 -0.55 8.40 8.16 1mm5A15 ASP 4 HA 0.06 0.16 0.55 -0.75 4.63 4.64 1mm5A15 ASP 4 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1mm5A15 ASP 4 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1mm5A15 GLU 5 H 0.07 -0.05 -0.32 -0.55 8.60 7.76 1mm5A15 GLU 5 HA 0.08 0.12 0.32 -0.75 4.29 4.05 1mm5A15 GLU 5 HB2 0.09 -0.11 -0.14 -0.04 2.09 1.89 1mm5A15 GLU 5 HB3 0.14 0.10 -0.14 -0.04 1.99 2.04 1mm5A15 GLU 5 HG2 0.05 0.02 -0.02 -0.04 2.34 2.34 1mm5A15 GLU 5 HG3 0.04 -0.06 -0.11 -0.04 2.34 2.17 1mm5A15 TRP 6 H 0.26 0.23 -0.59 -0.55 7.97 7.33 1mm5A15 TRP 6 HA 0.02 0.10 0.55 -0.75 4.62 4.53 1mm5A15 TRP 6 HB2 -0.03 0.26 0.17 -0.04 3.23 3.58 1mm5A15 TRP 6 HB3 -0.06 0.02 -0.02 -0.04 3.23 3.12 1mm5A15 TRP 6 HD1 0.01 -0.02 -0.05 -0.04 7.22 7.11 1mm5A15 TRP 6 HE1 0.01 0.01 -0.00 -0.04 10.20 10.18 1mm5A15 TRP 6 HE3 -0.23 0.00 -0.02 -0.04 7.59 7.29 1mm5A15 TRP 6 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1mm5A15 TRP 6 HZ3 -0.32 0.00 -0.01 -0.04 7.13 6.77 1mm5A15 TRP 6 HH2 -0.04 0.01 -0.00 -0.04 7.19 7.12 1mm5A15 MET 7 H 0.17 0.22 -0.27 -0.55 8.47 8.04 1mm5A15 MET 7 HA 0.10 0.05 0.41 -0.75 4.52 4.32 1mm5A15 MET 7 HB2 0.08 0.03 0.20 -0.04 2.15 2.41 1mm5A15 MET 7 HB3 0.06 0.13 0.11 -0.04 2.03 2.29 1mm5A15 MET 7 HG2 0.04 0.01 0.00 -0.04 2.63 2.63 1mm5A15 MET 7 HG3 0.05 -0.04 0.09 -0.04 2.56 2.63 1mm5A15 MET 7 HE3 0.06 -0.00 0.02 -0.04 2.10 2.14 1mm5A15 THR 8 H 0.06 0.31 -0.43 -0.55 8.28 7.68 1mm5A15 THR 8 HA 0.02 0.10 0.55 -0.75 4.39 4.30 1mm5A15 THR 8 HB 0.02 0.11 0.02 -0.04 4.32 4.43 1mm5A15 THR 8 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1mm5A15 THR 9 H -0.01 0.21 -0.24 -0.55 8.28 7.69 1mm5A15 THR 9 HA -0.06 0.10 0.52 -0.75 4.39 4.19 1mm5A15 THR 9 HB -0.39 0.06 0.14 -0.04 4.32 4.09 1mm5A15 THR 9 HG23 -0.17 -0.01 0.02 -0.04 1.22 1.02 1mm5A15 PHE 10 H -0.01 0.57 -0.11 -0.55 8.34 8.24 1mm5A15 PHE 10 HA -0.28 0.08 0.54 -0.75 4.62 4.21 1mm5A15 PHE 10 HB2 -0.25 0.15 0.11 -0.04 3.15 3.11 1mm5A15 PHE 10 HB3 -0.11 0.04 0.00 -0.04 3.06 2.96 1mm5A15 PHE 10 HD2 -0.31 0.01 -0.02 -0.04 7.28 6.92 1mm5A15 PHE 10 HE2 -0.10 0.01 -0.00 -0.04 7.38 7.25 1mm5A15 PHE 10 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 1mm5A15 ARG 11 H 0.02 0.34 -0.27 -0.55 8.46 7.99 1mm5A15 ARG 11 HA -0.07 0.03 0.43 -0.75 4.34 3.97 1mm5A15 ARG 11 HB2 0.00 0.30 0.24 -0.04 1.90 2.40 1mm5A15 ARG 11 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.76 1mm5A15 ARG 11 HG2 -0.06 -0.06 0.10 -0.04 1.67 1.61 1mm5A15 ARG 11 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1mm5A15 ARG 11 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1mm5A15 ARG 11 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.13 1mm5A15 GLU 12 H -0.06 0.27 -0.50 -0.55 8.60 7.76 1mm5A15 GLU 12 HA -0.03 0.06 0.41 -0.75 4.29 3.97 1mm5A15 GLU 12 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 1mm5A15 GLU 12 HB3 -0.05 0.14 0.06 -0.04 1.99 2.10 1mm5A15 GLU 12 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1mm5A15 GLU 12 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1mm5A15 ASN 13 H -0.18 0.25 -0.38 -0.55 8.53 7.67 1mm5A15 ASN 13 HA -0.18 0.08 0.46 -0.75 4.76 4.36 1mm5A15 ASN 13 HB2 -0.44 0.14 0.24 -0.04 2.88 2.78 1mm5A15 ASN 13 HB3 -0.35 -0.01 -0.01 -0.04 2.79 2.38 1mm5A15 ASN 13 HD21 -0.29 -0.02 0.02 -0.04 7.03 6.71 1mm5A15 ASN 13 HD22 -0.14 -0.01 0.00 -0.04 7.74 7.55 1mm5A15 ILE 14 H -0.30 0.47 0.01 -0.55 8.25 7.88 1mm5A15 ILE 14 HA -0.14 0.05 0.39 -0.75 4.18 3.73 1mm5A15 ILE 14 HB -0.27 0.02 0.11 -0.04 1.89 1.71 1mm5A15 ILE 14 HG12 -0.24 0.01 -0.07 -0.04 1.49 1.15 1mm5A15 ILE 14 HG13 -0.13 -0.03 -0.05 -0.04 1.21 0.97 1mm5A15 ILE 14 HG23 -0.16 0.03 0.05 -0.04 0.93 0.80 1mm5A15 ILE 14 HD13 -0.11 -0.00 -0.01 -0.04 0.88 0.72 1mm5A15 ALA 15 H -0.10 0.47 -0.26 -0.55 8.40 7.96 1mm5A15 ALA 15 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1mm5A15 ALA 15 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1mm5A15 GLN 16 H -0.08 0.29 -0.59 -0.55 8.47 7.55 1mm5A15 GLN 16 HA -0.09 0.01 0.50 -0.75 4.36 4.02 1mm5A15 GLN 16 HB2 -0.14 0.14 0.18 -0.04 2.15 2.29 1mm5A15 GLN 16 HB3 -0.17 0.15 0.23 -0.04 2.02 2.19 1mm5A15 GLN 16 HG2 -0.40 -0.04 -0.04 -0.04 2.40 1.88 1mm5A15 GLN 16 HG3 -0.21 0.02 -0.11 -0.04 2.39 2.05 1mm5A15 GLN 16 HE21 -0.22 0.03 0.11 -0.04 6.97 6.84 1mm5A15 GLN 16 HE22 -0.57 -0.07 0.02 -0.04 7.69 7.02 1mm5A15 THR 17 H -0.05 0.44 -0.03 -0.55 8.28 8.08 1mm5A15 THR 17 HA 0.01 0.20 0.49 -0.75 4.39 4.34 1mm5A15 THR 17 HB 0.05 0.02 0.01 -0.04 4.32 4.35 1mm5A15 THR 17 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.22 1mm5A15 TRP 18 H 0.15 0.42 -0.24 -0.55 7.97 7.75 1mm5A15 TRP 18 HA -0.16 0.06 0.45 -0.75 4.62 4.22 1mm5A15 TRP 18 HB2 -0.10 0.22 0.08 -0.04 3.23 3.39 1mm5A15 TRP 18 HB3 -0.09 -0.01 -0.06 -0.04 3.23 3.03 1mm5A15 TRP 18 HD1 -0.09 -0.00 -0.06 -0.04 7.22 7.03 1mm5A15 TRP 18 HE1 -0.06 -0.03 -0.02 -0.04 10.20 10.05 1mm5A15 TRP 18 HE3 -0.07 0.04 -0.10 -0.04 7.59 7.41 1mm5A15 TRP 18 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 1mm5A15 TRP 18 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 1mm5A15 TRP 18 HH2 -0.03 -0.02 -0.01 -0.04 7.19 7.08 1mm5A15 GLN 19 H 0.06 0.29 -0.36 -0.55 8.47 7.92 1mm5A15 GLN 19 HA -0.02 0.04 0.64 -0.75 4.36 4.26 1mm5A15 GLN 19 HB2 0.05 0.05 0.16 -0.04 2.15 2.37 1mm5A15 GLN 19 HB3 -0.03 0.02 0.15 -0.04 2.02 2.11 1mm5A15 GLN 19 HG2 -0.04 -0.03 -0.05 -0.04 2.40 2.24 1mm5A15 GLN 19 HG3 -0.01 -0.03 0.10 -0.04 2.39 2.41 1mm5A15 GLN 19 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1mm5A15 GLN 19 HE22 0.03 -0.06 0.00 -0.04 7.69 7.62 1mm5A15 GLN 20 H -0.07 0.46 -0.14 -0.55 8.47 8.18 1mm5A15 GLN 20 HA -0.09 0.10 0.91 -0.75 4.36 4.53 1mm5A15 GLN 20 HB2 -0.08 0.22 0.29 -0.04 2.15 2.54 1mm5A15 GLN 20 HB3 -0.04 0.02 0.16 -0.04 2.02 2.12 1mm5A15 GLN 20 HG2 -0.10 -0.05 -0.11 -0.04 2.40 2.10 1mm5A15 GLN 20 HG3 -0.14 -0.12 0.06 -0.04 2.39 2.15 1mm5A15 GLN 20 HE21 -0.12 -0.10 0.05 -0.04 6.97 6.75 1mm5A15 GLN 20 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 1mm5A15 PRO 21 HA -0.39 0.12 0.38 -0.51 4.44 4.04 1mm5A15 PRO 21 HB2 -0.18 -0.11 0.12 -0.04 2.28 2.08 1mm5A15 PRO 21 HB3 -0.48 0.04 0.08 -0.04 2.02 1.62 1mm5A15 PRO 21 HG2 -0.10 -0.03 0.01 -0.04 2.03 1.86 1mm5A15 PRO 21 HG3 -0.18 -0.00 0.06 -0.04 2.03 1.87 1mm5A15 PRO 21 HD2 -0.11 0.03 0.27 -0.04 3.68 3.83 1mm5A15 PRO 21 HD3 -0.19 0.30 -0.20 -0.04 3.65 3.51 1mm5A15 GLU 22 H -0.05 -0.01 0.09 -0.55 8.60 8.08 1mm5A15 GLU 22 HA -0.00 0.05 0.46 -0.75 4.29 4.04 1mm5A15 GLU 22 HB2 -0.00 -0.07 -0.05 -0.04 2.09 1.92 1mm5A15 GLU 22 HB3 -0.02 0.22 0.07 -0.04 1.99 2.23 1mm5A15 GLU 22 HG2 -0.01 -0.03 0.21 -0.04 2.34 2.48 1mm5A15 GLU 22 HG3 -0.03 0.01 0.11 -0.04 2.34 2.40 1mm5A15 HIS 23 H 0.00 0.04 0.30 -0.55 8.41 8.20 1mm5A15 HIS 23 HA 0.12 0.26 0.84 -0.75 4.63 5.10 1mm5A15 HIS 23 HB2 0.14 -0.09 -0.04 -0.04 3.26 3.24 1mm5A15 HIS 23 HB3 0.15 0.04 0.06 -0.04 3.20 3.40 1mm5A15 HIS 23 HD2 0.30 -0.05 -0.14 -0.04 6.97 7.04 1mm5A15 HIS 23 HE1 0.01 0.14 -0.03 -0.04 7.75 7.83 1mm5A15 TYR 24 H 0.35 0.44 0.28 -0.55 8.29 8.81 1mm5A15 TYR 24 HA 0.11 0.13 1.04 -0.75 4.56 5.08 1mm5A15 TYR 24 HB2 0.12 -0.03 0.13 -0.04 3.06 3.24 1mm5A15 TYR 24 HB3 0.23 -0.01 0.22 -0.04 2.98 3.38 1mm5A15 TYR 24 HD2 0.07 0.01 -0.09 -0.04 7.15 7.09 1mm5A15 TYR 24 HE2 -0.43 -0.02 -0.03 -0.04 6.85 6.33 1mm5A15 ASP 25 H 0.01 0.40 0.31 -0.55 8.40 8.58 1mm5A15 ASP 25 HA 0.22 0.25 1.07 -0.75 4.63 5.42 1mm5A15 ASP 25 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1mm5A15 ASP 25 HB3 0.02 0.01 0.07 -0.04 2.70 2.77 1mm5A15 LEU 26 H 0.13 0.45 0.35 -0.55 8.37 8.75 1mm5A15 LEU 26 HA 0.05 0.17 1.13 -0.75 4.35 4.95 1mm5A15 LEU 26 HB2 -0.05 0.07 0.02 -0.04 1.64 1.64 1mm5A15 LEU 26 HB3 0.21 0.03 -0.04 -0.04 1.64 1.80 1mm5A15 LEU 26 HG 0.17 -0.15 0.23 -0.04 1.64 1.86 1mm5A15 LEU 26 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.75 1mm5A15 LEU 26 HD23 0.18 0.03 -0.07 -0.04 0.89 0.98 1mm5A15 TYR 27 H -0.04 0.59 0.07 -0.55 8.29 8.35 1mm5A15 TYR 27 HA 0.05 0.29 0.88 -0.75 4.56 5.03 1mm5A15 TYR 27 HB2 -0.09 -0.05 -0.21 -0.04 3.06 2.67 1mm5A15 TYR 27 HB3 -0.11 -0.04 -0.12 -0.04 2.98 2.67 1mm5A15 TYR 27 HD2 0.01 0.11 -0.14 -0.04 7.15 7.08 1mm5A15 TYR 27 HE2 -0.05 0.01 -0.26 -0.04 6.85 6.50 1mm5A15 ILE 28 H 0.29 0.51 0.23 -0.55 8.25 8.73 1mm5A15 ILE 28 HA 0.11 0.19 0.97 -0.75 4.18 4.69 1mm5A15 ILE 28 HB 0.12 -0.04 0.04 -0.04 1.89 1.97 1mm5A15 ILE 28 HG12 0.05 -0.05 -0.49 -0.04 1.49 0.96 1mm5A15 ILE 28 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 1mm5A15 ILE 28 HG23 0.00 0.04 0.03 -0.04 0.93 0.97 1mm5A15 ILE 28 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.76 1mm5A15 PRO 29 HA 0.22 0.04 0.40 -0.51 4.44 4.58 1mm5A15 PRO 29 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.24 1mm5A15 PRO 29 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.98 1mm5A15 PRO 29 HG2 0.10 0.08 0.05 -0.04 2.03 2.22 1mm5A15 PRO 29 HG3 0.40 0.03 0.03 -0.04 2.03 2.44 1mm5A15 PRO 29 HD2 0.05 0.13 0.21 -0.04 3.68 4.02 1mm5A15 PRO 29 HD3 0.14 0.16 0.18 -0.04 3.65 4.09 1mm5A15 ALA 30 H -0.41 0.22 0.10 -0.55 8.40 7.76 1mm5A15 ALA 30 HA -0.05 0.24 0.92 -0.75 4.34 4.69 1mm5A15 ALA 30 HB3 -0.24 0.02 -0.23 -0.04 1.41 0.93 1mm5A15 ILE 31 H -0.31 0.20 0.08 -0.55 8.25 7.67 1mm5A15 ILE 31 HA -0.12 0.12 0.67 -0.75 4.18 4.10 1mm5A15 ILE 31 HB -0.00 0.04 -0.03 -0.04 1.89 1.85 1mm5A15 ILE 31 HG12 0.02 0.01 -0.13 -0.04 1.49 1.35 1mm5A15 ILE 31 HG13 -0.06 -0.10 0.19 -0.04 1.21 1.20 1mm5A15 ILE 31 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1mm5A15 ILE 31 HD13 0.13 0.01 -0.05 -0.04 0.88 0.93 1mm5A15 THR 32 H -0.10 0.21 0.15 -0.55 8.28 7.99 1mm5A15 THR 32 HA 0.11 0.15 1.07 -0.75 4.39 4.98 1mm5A15 THR 32 HB 0.30 0.07 0.02 -0.04 4.32 4.67 1mm5A15 THR 32 HG23 -0.31 0.02 -0.08 -0.04 1.22 0.80 1mm5A15 TRP 33 H 0.20 0.22 0.21 -0.55 7.97 8.04 1mm5A15 TRP 33 HA -0.07 0.09 0.71 -0.75 4.62 4.59 1mm5A15 TRP 33 HB2 -0.50 0.07 0.25 -0.04 3.23 3.01 1mm5A15 TRP 33 HB3 -0.26 -0.01 0.05 -0.04 3.23 2.97 1mm5A15 TRP 33 HD1 -0.27 -0.00 -0.07 -0.04 7.22 6.83 1mm5A15 TRP 33 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 1mm5A15 TRP 33 HE3 -0.15 -0.03 -0.10 -0.04 7.59 7.28 1mm5A15 TRP 33 HZ2 -0.02 -0.01 -0.00 -0.04 7.44 7.36 1mm5A15 TRP 33 HZ3 -0.08 -0.03 -0.01 -0.04 7.13 6.96 1mm5A15 TRP 33 HH2 -0.05 -0.01 0.00 -0.04 7.19 7.09 1mm5A15 HIS 34 H -0.18 0.20 0.21 -0.55 8.41 8.10 1mm5A15 HIS 34 HA 0.02 0.17 0.93 -0.75 4.63 4.99 1mm5A15 HIS 34 HB2 -0.13 0.02 0.06 -0.04 3.26 3.17 1mm5A15 HIS 34 HB3 -0.07 0.07 -0.03 -0.04 3.20 3.13 1mm5A15 HIS 34 HD2 -0.02 0.00 0.00 -0.04 6.97 6.91 1mm5A15 HIS 34 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 1mm5A15 ALA 35 H -0.02 0.13 0.14 -0.55 8.40 8.11 1mm5A15 ALA 35 HA 0.03 0.06 0.43 -0.75 4.34 4.10 1mm5A15 ALA 35 HB3 0.09 0.02 0.14 -0.04 1.41 1.62 1mm5A15 ARG 36 H -0.07 0.17 0.18 -0.55 8.46 8.19 1mm5A15 ARG 36 HA -0.06 0.23 0.78 -0.75 4.34 4.53 1mm5A15 ARG 36 HB2 -0.26 0.06 0.13 -0.04 1.90 1.80 1mm5A15 ARG 36 HB3 -0.14 -0.01 0.14 -0.04 1.80 1.75 1mm5A15 ARG 36 HG2 -0.13 -0.02 0.10 -0.04 1.67 1.57 1mm5A15 ARG 36 HG3 -0.15 0.04 0.10 -0.04 1.67 1.63 1mm5A15 ARG 36 HD2 -0.27 0.02 0.04 -0.04 3.22 2.96 1mm5A15 ARG 36 HD3 -0.23 -0.01 0.05 -0.04 3.22 2.98 1mm5A15 PHE 37 H 0.15 0.08 -0.51 -0.55 8.34 7.51 1mm5A15 PHE 37 HA 0.03 0.11 0.44 -0.75 4.62 4.45 1mm5A15 PHE 37 HB2 0.02 -0.06 0.05 -0.04 3.15 3.12 1mm5A15 PHE 37 HB3 0.02 0.03 -0.09 -0.04 3.06 2.98 1mm5A15 PHE 37 HD2 0.03 -0.00 0.06 -0.04 7.28 7.32 1mm5A15 PHE 37 HE2 0.03 0.01 0.01 -0.04 7.38 7.38 1mm5A15 PHE 37 HZ 0.03 0.00 0.00 -0.04 7.32 7.31 1mm5A15 ALA 38 H 0.14 0.10 -0.21 -0.55 8.40 7.88 1mm5A15 ALA 38 HA 0.15 0.15 0.77 -0.75 4.34 4.66 1mm5A15 ALA 38 HB3 0.07 0.00 -0.03 -0.04 1.41 1.41 1mm5A15 TYR 39 H 0.23 0.16 0.06 -0.55 8.29 8.19 1mm5A15 TYR 39 HA -0.00 0.10 0.33 -0.75 4.56 4.24 1mm5A15 TYR 39 HB2 0.02 -0.01 0.16 -0.04 3.06 3.19 1mm5A15 TYR 39 HB3 0.00 -0.02 0.13 -0.04 2.98 3.05 1mm5A15 TYR 39 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 1mm5A15 TYR 39 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 1mm5A15 ASP 40 H -0.07 0.38 0.35 -0.55 8.40 8.51 1mm5A15 ASP 40 HA -0.01 0.03 0.61 -0.75 4.63 4.51 1mm5A15 ASP 40 HB2 -0.07 0.08 0.20 -0.04 2.71 2.88 1mm5A15 ASP 40 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.52 1mm5A15 LYS 41 H -0.01 0.15 0.12 -0.55 8.42 8.12 1mm5A15 LYS 41 HA -0.06 0.04 0.34 -0.75 4.32 3.88 1mm5A15 LYS 41 HB2 -0.13 0.21 -0.19 -0.04 1.87 1.72 1mm5A15 LYS 41 HB3 -0.03 0.02 -0.11 -0.04 1.79 1.62 1mm5A15 LYS 41 HG2 -0.04 -0.07 0.14 -0.04 1.46 1.45 1mm5A15 LYS 41 HG3 -0.07 0.03 0.06 -0.04 1.46 1.44 1mm5A15 LYS 41 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1mm5A15 LYS 41 HD3 0.01 0.00 0.09 -0.04 1.68 1.74 1mm5A15 LYS 41 HE2 -0.01 -0.05 0.07 -0.04 2.99 2.97 1mm5A15 LYS 41 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1mm5A15 GLU 42 H -0.02 0.12 -0.04 -0.55 8.60 8.11 1mm5A15 GLU 42 HA 0.01 0.20 0.89 -0.75 4.29 4.64 1mm5A15 GLU 42 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1mm5A15 GLU 42 HB3 0.01 0.05 0.15 -0.04 1.99 2.17 1mm5A15 GLU 42 HG2 0.02 0.01 0.03 -0.04 2.34 2.37 1mm5A15 GLU 42 HG3 0.03 0.07 -0.24 -0.04 2.34 2.16 1mm5A15 LYS 43 H -0.00 0.16 -0.13 -0.55 8.42 7.89 1mm5A15 LYS 43 HA -0.00 -0.03 0.28 -0.75 4.32 3.81 1mm5A15 LYS 43 HB2 0.04 -0.02 -0.35 -0.04 1.87 1.50 1mm5A15 LYS 43 HB3 -0.01 0.11 0.24 -0.04 1.79 2.09 1mm5A15 LYS 43 HG2 0.13 -0.05 -0.10 -0.04 1.46 1.39 1mm5A15 LYS 43 HG3 0.10 -0.01 -0.04 -0.04 1.46 1.46 1mm5A15 LYS 43 HD2 0.12 0.00 -0.07 -0.04 1.69 1.71 1mm5A15 LYS 43 HD3 0.36 0.02 -0.05 -0.04 1.68 1.97 1mm5A15 LYS 43 HE2 0.26 -0.02 -0.06 -0.04 2.99 3.13 1mm5A15 LYS 43 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 1mm5A15 THR 44 H -0.05 0.04 -0.03 -0.55 8.28 7.69 1mm5A15 THR 44 HA -0.10 0.28 0.84 -0.75 4.39 4.67 1mm5A15 THR 44 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 1mm5A15 THR 44 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.06 1mm5A15 ASP 45 H -0.06 0.08 0.04 -0.55 8.40 7.91 1mm5A15 ASP 45 HA -0.09 0.19 0.89 -0.75 4.63 4.87 1mm5A15 ASP 45 HB2 -0.05 0.07 0.08 -0.04 2.71 2.77 1mm5A15 ASP 45 HB3 -0.07 0.05 0.01 -0.04 2.70 2.65 1mm5A15 ARG 46 H -0.12 0.07 -0.05 -0.55 8.46 7.82 1mm5A15 ARG 46 HA 0.05 0.22 0.78 -0.75 4.34 4.64 1mm5A15 ARG 46 HB2 0.13 -0.03 -0.08 -0.04 1.90 1.88 1mm5A15 ARG 46 HB3 0.26 0.06 -0.04 -0.04 1.80 2.04 1mm5A15 ARG 46 HG2 0.00 -0.19 -0.76 -0.04 1.67 0.68 1mm5A15 ARG 46 HG3 0.09 -0.02 -0.14 -0.04 1.67 1.55 1mm5A15 ARG 46 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1mm5A15 ARG 46 HD3 0.05 0.06 0.12 -0.04 3.22 3.41 1mm5A15 TYR 47 H -0.30 0.04 0.06 -0.55 8.29 7.54 1mm5A15 TYR 47 HA -0.01 0.20 0.58 -0.75 4.56 4.58 1mm5A15 TYR 47 HB2 -0.00 0.01 0.18 -0.04 3.06 3.22 1mm5A15 TYR 47 HB3 -0.01 0.10 -0.08 -0.04 2.98 2.95 1mm5A15 TYR 47 HD2 -0.00 -0.04 -0.14 -0.04 7.15 6.92 1mm5A15 TYR 47 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 1mm5A15 ASN 48 H -0.12 0.01 0.10 -0.55 8.53 7.96 1mm5A15 ASN 48 HA -0.10 0.18 0.90 -0.75 4.76 4.99 1mm5A15 ASN 48 HB2 -0.15 0.01 0.17 -0.04 2.88 2.88 1mm5A15 ASN 48 HB3 -0.09 0.10 -0.01 -0.04 2.79 2.74 1mm5A15 ASN 48 HD21 -0.23 0.44 0.11 -0.04 7.03 7.31 1mm5A15 ASN 48 HD22 -0.28 0.06 0.02 -0.04 7.74 7.49 1mm5A15 GLU 49 H -0.01 0.14 0.16 -0.55 8.60 8.34 1mm5A15 GLU 49 HA 0.00 0.11 0.70 -0.75 4.29 4.35 1mm5A15 GLU 49 HB2 0.04 -0.03 0.14 -0.04 2.09 2.20 1mm5A15 GLU 49 HB3 0.07 0.07 -0.06 -0.04 1.99 2.03 1mm5A15 GLU 49 HG2 0.07 0.03 0.00 -0.04 2.34 2.39 1mm5A15 GLU 49 HG3 0.05 0.00 -0.06 -0.04 2.34 2.30 1mm5A15 ARG 50 H -0.02 0.14 0.15 -0.55 8.46 8.17 1mm5A15 ARG 50 HA 0.00 0.19 0.76 -0.75 4.34 4.54 1mm5A15 ARG 50 HB2 -0.08 -0.03 0.06 -0.04 1.90 1.81 1mm5A15 ARG 50 HB3 -0.03 0.08 -0.06 -0.04 1.80 1.75 1mm5A15 ARG 50 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.36 1mm5A15 ARG 50 HG3 -0.07 -0.01 -0.04 -0.04 1.67 1.51 1mm5A15 ARG 50 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.04 1mm5A15 ARG 50 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 1mm5A15 PRO 51 HA 0.17 0.02 0.34 -0.51 4.44 4.46 1mm5A15 PRO 51 HB2 0.29 0.00 0.13 -0.04 2.28 2.66 1mm5A15 PRO 51 HB3 0.26 0.06 0.06 -0.04 2.02 2.36 1mm5A15 PRO 51 HG2 0.11 0.02 0.07 -0.04 2.03 2.19 1mm5A15 PRO 51 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 1mm5A15 PRO 51 HD2 0.04 0.08 0.15 -0.04 3.68 3.92 1mm5A15 PRO 51 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 1mm5A15 TRP 52 H 0.29 0.10 0.26 -0.55 7.97 8.08 1mm5A15 TRP 52 HA -0.04 0.05 0.51 -0.75 4.62 4.39 1mm5A15 TRP 52 HB2 -0.01 0.04 0.18 -0.04 3.23 3.40 1mm5A15 TRP 52 HB3 -0.01 -0.05 0.17 -0.04 3.23 3.30 1mm5A15 TRP 52 HD1 -0.10 0.08 -0.31 -0.04 7.22 6.85 1mm5A15 TRP 52 HE1 -0.07 0.00 -0.05 -0.04 10.20 10.05 1mm5A15 TRP 52 HE3 -0.01 0.00 0.03 -0.04 7.59 7.57 1mm5A15 TRP 52 HZ2 -0.04 -0.00 -0.01 -0.04 7.44 7.34 1mm5A15 TRP 52 HZ3 -0.02 -0.02 0.00 -0.04 7.13 7.06 1mm5A15 TRP 52 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 1mm5A15 GLY 53 H -0.01 0.26 0.34 -0.55 8.43 8.47 1mm5A15 GLY 53 HA2 -0.10 0.08 0.65 -0.51 4.01 4.13 1mm5A15 GLY 53 HA3 -0.72 0.02 0.40 -0.51 4.01 3.20 1mm5A15 GLY 54 H -0.37 0.49 0.35 -0.55 8.43 8.35 1mm5A15 GLY 54 HA2 -0.15 0.09 0.51 -0.51 4.01 3.94 1mm5A15 GLY 54 HA3 -0.16 0.09 0.61 -0.51 4.01 4.04 1mm5A15 GLY 55 H -0.21 0.54 0.40 -0.55 8.43 8.61 1mm5A15 GLY 55 HA2 -0.22 0.13 0.95 -0.51 4.01 4.36 1mm5A15 GLY 55 HA3 -0.09 0.01 0.53 -0.51 4.01 3.96 1mm5A15 PHE 56 H 0.10 0.51 0.41 -0.55 8.34 8.81 1mm5A15 PHE 56 HA 0.01 0.11 1.03 -0.75 4.62 5.02 1mm5A15 PHE 56 HB2 -0.11 -0.10 0.10 -0.04 3.15 3.00 1mm5A15 PHE 56 HB3 -0.23 0.13 0.26 -0.04 3.06 3.17 1mm5A15 PHE 56 HD2 0.02 0.12 0.06 -0.04 7.28 7.44 1mm5A15 PHE 56 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 1mm5A15 PHE 56 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.26 1mm5A15 GLY 57 H 0.08 0.50 0.14 -0.55 8.43 8.61 1mm5A15 GLY 57 HA2 0.06 0.24 0.95 -0.51 4.01 4.75 1mm5A15 GLY 57 HA3 0.01 0.01 0.23 -0.51 4.01 3.76 1mm5A15 LEU 58 H -0.08 0.60 0.28 -0.55 8.37 8.62 1mm5A15 LEU 58 HA -0.08 0.25 1.12 -0.75 4.35 4.88 1mm5A15 LEU 58 HB2 -0.12 -0.15 0.22 -0.04 1.64 1.55 1mm5A15 LEU 58 HB3 -0.08 0.10 0.12 -0.04 1.64 1.74 1mm5A15 LEU 58 HG -0.17 0.11 -0.03 -0.04 1.64 1.51 1mm5A15 LEU 58 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.63 1mm5A15 LEU 58 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 1mm5A15 SER 59 H -0.11 0.10 0.26 -0.55 8.46 8.17 1mm5A15 SER 59 HA -0.50 0.18 0.68 -0.75 4.49 4.10 1mm5A15 SER 59 HB2 -0.26 -0.00 0.04 -0.04 3.95 3.69 1mm5A15 SER 59 HB3 -0.43 -0.05 0.02 -0.04 3.93 3.43 1mm5A15 ARG 60 H -0.99 0.35 0.37 -0.55 8.46 7.64 1mm5A15 ARG 60 HA 0.12 0.04 0.70 -0.75 4.34 4.45 1mm5A15 ARG 60 HB2 -0.12 0.16 -0.09 -0.04 1.90 1.81 1mm5A15 ARG 60 HB3 0.16 -0.03 -0.04 -0.04 1.80 1.84 1mm5A15 ARG 60 HG2 0.04 -0.03 0.12 -0.04 1.67 1.76 1mm5A15 ARG 60 HG3 -0.06 0.22 -0.10 -0.04 1.67 1.70 1mm5A15 ARG 60 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1mm5A15 ARG 60 HD3 -0.20 -0.05 -0.13 -0.04 3.22 2.79 1mm5A15 TRP 61 H 0.48 0.18 0.21 -0.55 7.97 8.28 1mm5A15 TRP 61 HA -0.14 0.30 1.13 -0.75 4.62 5.16 1mm5A15 TRP 61 HB2 -0.08 -0.02 0.13 -0.04 3.23 3.22 1mm5A15 TRP 61 HB3 -0.01 0.05 0.01 -0.04 3.23 3.24 1mm5A15 TRP 61 HD1 0.20 0.02 -0.00 -0.04 7.22 7.40 1mm5A15 TRP 61 HE1 0.44 0.00 -0.05 -0.04 10.20 10.55 1mm5A15 TRP 61 HE3 -0.21 -0.09 0.01 -0.04 7.59 7.26 1mm5A15 TRP 61 HZ2 0.35 0.02 -0.08 -0.04 7.44 7.69 1mm5A15 TRP 61 HZ3 -0.34 -0.06 -0.10 -0.04 7.13 6.59 1mm5A15 TRP 61 HH2 -0.17 0.02 -0.11 -0.04 7.19 6.89 1mm5A15 ASP 62 H -0.00 0.76 0.34 -0.55 8.40 8.95 1mm5A15 ASP 62 HA 0.03 0.17 0.86 -0.75 4.63 4.94 1mm5A15 ASP 62 HB2 -0.42 0.08 -0.09 -0.04 2.71 2.25 1mm5A15 ASP 62 HB3 -0.03 -0.17 0.01 -0.04 2.70 2.46 1mm5A15 GLU 63 H 0.06 0.22 0.18 -0.55 8.60 8.51 1mm5A15 GLU 63 HA 0.06 0.12 0.38 -0.75 4.29 4.09 1mm5A15 GLU 63 HB2 0.04 -0.03 0.14 -0.04 2.09 2.21 1mm5A15 GLU 63 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1mm5A15 GLU 63 HG2 0.03 0.04 0.09 -0.04 2.34 2.45 1mm5A15 GLU 63 HG3 0.04 0.02 0.10 -0.04 2.34 2.46 1mm5A15 LYS 64 H 0.04 -0.03 -0.56 -0.55 8.42 7.32 1mm5A15 LYS 64 HA 0.05 0.20 0.68 -0.75 4.32 4.50 1mm5A15 LYS 64 HB2 0.04 -0.07 0.03 -0.04 1.87 1.82 1mm5A15 LYS 64 HB3 0.04 0.06 0.16 -0.04 1.79 2.01 1mm5A15 LYS 64 HG2 0.03 0.05 0.01 -0.04 1.46 1.52 1mm5A15 LYS 64 HG3 0.03 -0.04 -0.11 -0.04 1.46 1.30 1mm5A15 LYS 64 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1mm5A15 LYS 64 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1mm5A15 LYS 64 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1mm5A15 LYS 64 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1mm5A15 GLY 65 H 0.09 0.31 -0.57 -0.55 8.43 7.72 1mm5A15 GLY 65 HA2 0.15 0.04 0.35 -0.51 4.01 4.04 1mm5A15 GLY 65 HA3 0.10 0.03 0.41 -0.51 4.01 4.04 1mm5A15 ASN 66 H 0.08 0.13 -0.03 -0.55 8.53 8.15 1mm5A15 ASN 66 HA 0.12 0.27 1.01 -0.75 4.76 5.40 1mm5A15 ASN 66 HB2 0.03 -0.06 -0.14 -0.04 2.88 2.67 1mm5A15 ASN 66 HB3 -0.07 -0.05 -0.10 -0.04 2.79 2.52 1mm5A15 ASN 66 HD21 0.07 0.12 -0.12 -0.04 7.03 7.06 1mm5A15 ASN 66 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.75 1mm5A15 TRP 67 H 0.21 0.40 0.29 -0.55 7.97 8.32 1mm5A15 TRP 67 HA -0.27 0.25 1.16 -0.75 4.62 5.01 1mm5A15 TRP 67 HB2 -0.06 -0.08 0.12 -0.04 3.23 3.18 1mm5A15 TRP 67 HB3 -0.06 -0.02 0.09 -0.04 3.23 3.19 1mm5A15 TRP 67 HD1 -0.35 0.02 -0.07 -0.04 7.22 6.78 1mm5A15 TRP 67 HE1 -0.85 -0.02 -0.05 -0.04 10.20 9.24 1mm5A15 TRP 67 HE3 -0.07 -0.01 -0.16 -0.04 7.59 7.32 1mm5A15 TRP 67 HZ2 -0.18 0.00 -0.08 -0.04 7.44 7.14 1mm5A15 TRP 67 HZ3 -0.07 -0.01 -0.16 -0.04 7.13 6.86 1mm5A15 TRP 67 HH2 -0.10 -0.01 -0.11 -0.04 7.19 6.93 1mm5A15 HIS 68 H -0.22 0.41 0.22 -0.55 8.41 8.28 1mm5A15 HIS 68 HA -0.07 0.48 1.11 -0.75 4.63 5.40 1mm5A15 HIS 68 HB2 -0.17 -0.03 0.01 -0.04 3.26 3.03 1mm5A15 HIS 68 HB3 0.16 -0.03 -0.09 -0.04 3.20 3.19 1mm5A15 HIS 68 HD2 0.25 0.01 -0.13 -0.04 6.97 7.06 1mm5A15 HIS 68 HE1 0.01 0.09 -0.36 -0.04 7.75 7.45 1mm5A15 GLY 69 H -0.12 0.33 0.32 -0.55 8.43 8.41 1mm5A15 GLY 69 HA2 -0.14 0.01 0.50 -0.51 4.01 3.87 1mm5A15 GLY 69 HA3 -0.17 0.19 0.52 -0.51 4.01 4.04 1mm5A15 LEU 70 H -0.19 0.24 0.30 -0.55 8.37 8.16 1mm5A15 LEU 70 HA -0.70 0.42 0.90 -0.75 4.35 4.22 1mm5A15 LEU 70 HB2 -1.08 -0.01 -0.00 -0.04 1.64 0.51 1mm5A15 LEU 70 HB3 -0.38 -0.03 0.05 -0.04 1.64 1.24 1mm5A15 LEU 70 HG -0.91 -0.01 -0.09 -0.04 1.64 0.59 1mm5A15 LEU 70 HD13 -0.77 0.01 -0.12 -0.04 0.93 0.01 1mm5A15 LEU 70 HD23 -0.29 -0.00 -0.20 -0.04 0.89 0.36 1mm5A15 TYR 71 H -0.74 0.12 0.27 -0.55 8.29 7.39 1mm5A15 TYR 71 HA -0.03 0.19 0.96 -0.75 4.56 4.93 1mm5A15 TYR 71 HB2 0.05 0.03 -0.02 -0.04 3.06 3.09 1mm5A15 TYR 71 HB3 0.10 0.03 -0.08 -0.04 2.98 2.99 1mm5A15 TYR 71 HD2 -0.10 0.03 -0.11 -0.04 7.15 6.93 1mm5A15 TYR 71 HE2 -0.14 -0.04 -0.27 -0.04 6.85 6.36 1mm5A15 ALA 72 H 0.10 0.28 0.18 -0.55 8.40 8.41 1mm5A15 ALA 72 HA 0.02 0.36 0.92 -0.75 4.34 4.88 1mm5A15 ALA 72 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1mm5A15 MET 73 H 0.08 0.72 0.42 -0.55 8.47 9.14 1mm5A15 MET 73 HA -0.00 0.14 0.99 -0.75 4.52 4.89 1mm5A15 MET 73 HB2 0.00 0.03 -0.03 -0.04 2.15 2.12 1mm5A15 MET 73 HB3 0.07 0.00 0.06 -0.04 2.03 2.12 1mm5A15 MET 73 HG2 0.09 0.03 -0.19 -0.04 2.63 2.51 1mm5A15 MET 73 HG3 -0.10 -0.02 -0.13 -0.04 2.56 2.27 1mm5A15 MET 73 HE3 -0.76 -0.00 -0.19 -0.04 2.10 1.12 1mm5A15 ALA 74 H -0.03 0.58 0.28 -0.55 8.40 8.69 1mm5A15 ALA 74 HA 0.20 0.26 0.85 -0.75 4.34 4.90 1mm5A15 ALA 74 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.39 1mm5A15 PHE 75 H 0.30 0.32 0.16 -0.55 8.34 8.57 1mm5A15 PHE 75 HA 0.11 0.18 1.02 -0.75 4.62 5.18 1mm5A15 PHE 75 HB2 0.07 0.06 0.05 -0.04 3.15 3.28 1mm5A15 PHE 75 HB3 0.08 0.03 -0.06 -0.04 3.06 3.07 1mm5A15 PHE 75 HD2 0.05 0.04 -0.17 -0.04 7.28 7.15 1mm5A15 PHE 75 HE2 0.03 0.00 -0.11 -0.04 7.38 7.26 1mm5A15 PHE 75 HZ 0.15 -0.02 -0.08 -0.04 7.32 7.34 1mm5A15 LYS 76 H 0.18 0.34 0.20 -0.55 8.42 8.59 1mm5A15 LYS 76 HA 0.24 0.20 0.77 -0.75 4.32 4.77 1mm5A15 LYS 76 HB2 0.10 0.11 0.11 -0.04 1.87 2.15 1mm5A15 LYS 76 HB3 0.11 0.04 -0.03 -0.04 1.79 1.87 1mm5A15 LYS 76 HG2 0.22 -0.06 -0.14 -0.04 1.46 1.44 1mm5A15 LYS 76 HG3 0.09 -0.03 -0.12 -0.04 1.46 1.35 1mm5A15 LYS 76 HD2 -0.14 0.05 -0.03 -0.04 1.69 1.53 1mm5A15 LYS 76 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.51 1mm5A15 LYS 76 HE2 -0.26 -0.01 -0.06 -0.04 2.99 2.62 1mm5A15 LYS 76 HE3 -0.17 -0.04 -0.09 -0.04 2.99 2.65 1mm5A15 ASP 77 H 0.15 0.37 0.13 -0.55 8.40 8.50 1mm5A15 ASP 77 HA 0.14 0.25 0.88 -0.75 4.63 5.13 1mm5A15 ASP 77 HB2 0.12 -0.09 0.05 -0.04 2.71 2.75 1mm5A15 ASP 77 HB3 0.11 -0.13 0.12 -0.04 2.70 2.75 1mm5A15 SER 78 H 0.12 0.19 0.14 -0.55 8.46 8.35 1mm5A15 SER 78 HA 0.08 0.12 0.40 -0.75 4.49 4.34 1mm5A15 SER 78 HB2 0.12 -0.03 0.13 -0.04 3.95 4.13 1mm5A15 SER 78 HB3 0.15 0.05 -0.00 -0.04 3.93 4.08 1mm5A15 TRP 79 H 0.22 -0.03 -0.31 -0.55 7.97 7.31 1mm5A15 TRP 79 HA 0.02 0.13 0.41 -0.75 4.62 4.42 1mm5A15 TRP 79 HB2 0.01 0.11 -0.29 -0.04 3.23 3.02 1mm5A15 TRP 79 HB3 0.00 -0.02 0.05 -0.04 3.23 3.22 1mm5A15 TRP 79 HD1 -0.00 -0.04 -0.03 -0.04 7.22 7.10 1mm5A15 TRP 79 HE1 -0.01 -0.01 0.02 -0.04 10.20 10.16 1mm5A15 TRP 79 HE3 0.00 -0.00 -0.01 -0.04 7.59 7.54 1mm5A15 TRP 79 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.40 1mm5A15 TRP 79 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1mm5A15 TRP 79 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 1mm5A15 ASN 80 H 0.18 0.14 -0.06 -0.55 8.53 8.24 1mm5A15 ASN 80 HA 0.11 0.23 0.81 -0.75 4.76 5.15 1mm5A15 ASN 80 HB2 0.08 -0.12 -0.10 -0.04 2.88 2.70 1mm5A15 ASN 80 HB3 0.07 0.09 0.09 -0.04 2.79 3.00 1mm5A15 ASN 80 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1mm5A15 ASN 80 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1mm5A15 LYS 81 H 0.14 0.03 -0.04 -0.55 8.42 7.99 1mm5A15 LYS 81 HA 0.10 0.03 0.33 -0.75 4.32 4.02 1mm5A15 LYS 81 HB2 -0.19 0.26 0.04 -0.04 1.87 1.94 1mm5A15 LYS 81 HB3 -0.30 -0.08 0.20 -0.04 1.79 1.57 1mm5A15 LYS 81 HG2 0.06 -0.04 -0.10 -0.04 1.46 1.34 1mm5A15 LYS 81 HG3 -0.02 0.04 -0.32 -0.04 1.46 1.11 1mm5A15 LYS 81 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1mm5A15 LYS 81 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1mm5A15 LYS 81 HE2 -0.32 0.07 0.01 -0.04 2.99 2.71 1mm5A15 LYS 81 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.78 1mm5A15 TRP 82 H -0.45 0.09 0.20 -0.55 7.97 7.26 1mm5A15 TRP 82 HA 0.07 0.35 0.91 -0.75 4.62 5.20 1mm5A15 TRP 82 HB2 0.04 -0.02 -0.14 -0.04 3.23 3.07 1mm5A15 TRP 82 HB3 0.02 -0.01 -0.10 -0.04 3.23 3.09 1mm5A15 TRP 82 HD1 0.00 -0.04 0.03 -0.04 7.22 7.17 1mm5A15 TRP 82 HE1 0.01 0.01 0.02 -0.04 10.20 10.19 1mm5A15 TRP 82 HE3 0.05 0.01 -0.23 -0.04 7.59 7.38 1mm5A15 TRP 82 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.42 1mm5A15 TRP 82 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.12 1mm5A15 TRP 82 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 1mm5A15 GLU 83 H 0.29 0.55 0.30 -0.55 8.60 9.19 1mm5A15 GLU 83 HA 0.03 0.27 1.09 -0.75 4.29 4.93 1mm5A15 GLU 83 HB2 0.10 0.03 0.13 -0.04 2.09 2.31 1mm5A15 GLU 83 HB3 0.10 -0.05 0.18 -0.04 1.99 2.18 1mm5A15 GLU 83 HG2 0.01 -0.10 0.00 -0.04 2.34 2.21 1mm5A15 GLU 83 HG3 -0.02 0.35 0.20 -0.04 2.34 2.83 1mm5A15 PRO 84 HA 0.22 0.22 0.59 -0.51 4.44 4.97 1mm5A15 PRO 84 HB2 0.21 -0.01 -0.02 -0.04 2.28 2.42 1mm5A15 PRO 84 HB3 0.44 -0.00 0.03 -0.04 2.02 2.45 1mm5A15 PRO 84 HG2 0.15 -0.04 0.12 -0.04 2.03 2.22 1mm5A15 PRO 84 HG3 0.45 0.03 0.06 -0.04 2.03 2.53 1mm5A15 PRO 84 HD2 0.02 0.20 0.37 -0.04 3.68 4.23 1mm5A15 PRO 84 HD3 0.20 0.21 0.06 -0.04 3.65 4.08 1mm5A15 ILE 85 H 0.10 0.14 0.25 -0.55 8.25 8.19 1mm5A15 ILE 85 HA 0.02 0.32 0.91 -0.75 4.18 4.68 1mm5A15 ILE 85 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 1mm5A15 ILE 85 HG12 0.03 0.01 -0.12 -0.04 1.49 1.38 1mm5A15 ILE 85 HG13 0.09 0.13 -0.59 -0.04 1.21 0.80 1mm5A15 ILE 85 HG23 0.03 0.03 -0.30 -0.04 0.93 0.65 1mm5A15 ILE 85 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 1mm5A15 ALA 86 H -0.06 0.42 0.27 -0.55 8.40 8.48 1mm5A15 ALA 86 HA -0.26 0.48 1.07 -0.75 4.34 4.87 1mm5A15 ALA 86 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.24 1mm5A15 GLY 87 H -1.14 0.35 0.32 -0.55 8.43 7.42 1mm5A15 GLY 87 HA2 -0.39 0.16 1.21 -0.51 4.01 4.48 1mm5A15 GLY 87 HA3 -0.64 0.00 0.17 -0.51 4.01 3.03 1mm5A15 TYR 88 H -0.23 0.34 0.35 -0.55 8.29 8.20 1mm5A15 TYR 88 HA -0.46 0.31 0.89 -0.75 4.56 4.55 1mm5A15 TYR 88 HB2 -0.48 0.00 0.18 -0.04 3.06 2.72 1mm5A15 TYR 88 HB3 -0.78 -0.00 -0.05 -0.04 2.98 2.10 1mm5A15 TYR 88 HD2 -0.23 0.01 -0.11 -0.04 7.15 6.78 1mm5A15 TYR 88 HE2 -0.14 0.01 -0.07 -0.04 6.85 6.61 1mm5A15 GLY 89 H -0.23 0.76 0.42 -0.55 8.43 8.84 1mm5A15 GLY 89 HA2 -0.22 0.11 1.14 -0.51 4.01 4.53 1mm5A15 GLY 89 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 1mm5A15 TRP 90 H 0.33 0.48 0.32 -0.55 7.97 8.55 1mm5A15 TRP 90 HA 0.19 0.20 1.05 -0.75 4.62 5.31 1mm5A15 TRP 90 HB2 0.18 -0.05 0.23 -0.04 3.23 3.54 1mm5A15 TRP 90 HB3 0.14 0.00 0.04 -0.04 3.23 3.37 1mm5A15 TRP 90 HD1 0.18 -0.01 -0.09 -0.04 7.22 7.26 1mm5A15 TRP 90 HE1 0.05 -0.02 -0.09 -0.04 10.20 10.10 1mm5A15 TRP 90 HE3 0.17 -0.02 0.01 -0.04 7.59 7.71 1mm5A15 TRP 90 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.35 1mm5A15 TRP 90 HZ3 0.11 -0.06 -0.02 -0.04 7.13 7.13 1mm5A15 TRP 90 HH2 0.08 -0.03 0.04 -0.04 7.19 7.24 1mm5A15 GLU 91 H 0.29 0.72 0.37 -0.55 8.60 9.43 1mm5A15 GLU 91 HA 0.21 0.25 0.91 -0.75 4.29 4.91 1mm5A15 GLU 91 HB2 0.24 0.04 -0.13 -0.04 2.09 2.21 1mm5A15 GLU 91 HB3 0.15 -0.10 -0.19 -0.04 1.99 1.81 1mm5A15 GLU 91 HG2 0.13 -0.04 -0.39 -0.04 2.34 2.00 1mm5A15 GLU 91 HG3 0.13 -0.00 -0.49 -0.04 2.34 1.94 1mm5A15 SER 92 H 0.12 0.68 0.41 -0.55 8.46 9.12 1mm5A15 SER 92 HA 0.13 0.09 1.07 -0.75 4.49 5.02 1mm5A15 SER 92 HB2 0.07 -0.02 0.20 -0.04 3.95 4.15 1mm5A15 SER 92 HB3 0.10 0.07 0.14 -0.04 3.93 4.20 1mm5A15 THR 93 H 0.03 0.15 0.24 -0.55 8.28 8.14 1mm5A15 THR 93 HA -0.16 0.34 0.87 -0.75 4.39 4.68 1mm5A15 THR 93 HB -0.64 -0.01 -0.02 -0.04 4.32 3.62 1mm5A15 THR 93 HG23 -0.71 -0.01 -0.09 -0.04 1.22 0.37 1mm5A15 TRP 94 H -0.10 0.54 0.37 -0.55 7.97 8.24 1mm5A15 TRP 94 HA -0.11 0.08 0.82 -0.75 4.62 4.66 1mm5A15 TRP 94 HB2 -0.08 0.03 -0.22 -0.04 3.23 2.92 1mm5A15 TRP 94 HB3 -0.09 -0.04 0.09 -0.04 3.23 3.14 1mm5A15 TRP 94 HD1 -0.03 0.05 0.06 -0.04 7.22 7.26 1mm5A15 TRP 94 HE1 -0.02 -0.04 0.02 -0.04 10.20 10.13 1mm5A15 TRP 94 HE3 -0.08 -0.03 -0.36 -0.04 7.59 7.07 1mm5A15 TRP 94 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 1mm5A15 TRP 94 HZ3 -0.06 -0.15 -0.10 -0.04 7.13 6.77 1mm5A15 TRP 94 HH2 -0.03 -0.09 -0.01 -0.04 7.19 7.01 1mm5A15 ARG 95 H -0.65 0.13 0.17 -0.55 8.46 7.57 1mm5A15 ARG 95 HA -0.14 0.32 0.97 -0.75 4.34 4.74 1mm5A15 ARG 95 HB2 -0.33 -0.05 0.16 -0.04 1.90 1.64 1mm5A15 ARG 95 HB3 -0.13 0.13 0.14 -0.04 1.80 1.89 1mm5A15 ARG 95 HG2 -0.04 0.07 0.00 -0.04 1.67 1.65 1mm5A15 ARG 95 HG3 -0.25 -0.09 -0.14 -0.04 1.67 1.15 1mm5A15 ARG 95 HD2 -0.28 -0.02 0.09 -0.04 3.22 2.96 1mm5A15 ARG 95 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.09 1mm5A15 PRO 96 HA 0.03 0.08 0.45 -0.51 4.44 4.49 1mm5A15 PRO 96 HB2 0.04 -0.32 0.23 -0.04 2.28 2.19 1mm5A15 PRO 96 HB3 0.12 0.06 0.15 -0.04 2.02 2.32 1mm5A15 PRO 96 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 1mm5A15 PRO 96 HG3 -0.07 -0.00 0.10 -0.04 2.03 2.02 1mm5A15 PRO 96 HD2 0.04 0.23 0.32 -0.04 3.68 4.23 1mm5A15 PRO 96 HD3 0.07 0.23 0.33 -0.04 3.65 4.23 1mm5A15 LEU 97 H 0.05 0.02 0.21 -0.55 8.37 8.10 1mm5A15 LEU 97 HA -0.04 0.27 0.80 -0.75 4.35 4.63 1mm5A15 LEU 97 HB2 0.05 -0.05 0.12 -0.04 1.64 1.72 1mm5A15 LEU 97 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 1mm5A15 LEU 97 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 1mm5A15 LEU 97 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1mm5A15 LEU 97 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 1mm5A15 ALA 98 H 0.04 -0.04 0.13 -0.55 8.40 7.98 1mm5A15 ALA 98 HA 0.05 0.08 0.41 -0.75 4.34 4.13 1mm5A15 ALA 98 HB3 0.09 0.00 0.10 -0.04 1.41 1.56 1mm5A15 ASP 99 H 0.11 0.14 -0.21 -0.55 8.40 7.89 1mm5A15 ASP 99 HA 0.05 0.20 0.59 -0.75 4.63 4.73 1mm5A15 ASP 99 HB2 0.18 0.03 -0.27 -0.04 2.71 2.61 1mm5A15 ASP 99 HB3 0.18 -0.12 -0.08 -0.04 2.70 2.63 1mm5A15 GLU 100 H 0.02 0.08 0.13 -0.55 8.60 8.29 1mm5A15 GLU 100 HA 0.01 0.31 0.73 -0.75 4.29 4.58 1mm5A15 GLU 100 HB2 0.00 0.03 0.02 -0.04 2.09 2.10 1mm5A15 GLU 100 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1mm5A15 GLU 100 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 1mm5A15 GLU 100 HG3 0.02 0.01 -0.10 -0.04 2.34 2.24 1mm5A15 ASN 101 H -0.02 -0.02 0.08 -0.55 8.53 8.03 1mm5A15 ASN 101 HA -0.04 0.12 0.35 -0.75 4.76 4.44 1mm5A15 ASN 101 HB2 -0.29 -0.00 0.06 -0.04 2.88 2.61 1mm5A15 ASN 101 HB3 -0.29 -0.12 0.12 -0.04 2.79 2.46 1mm5A15 ASN 101 HD21 -0.10 -0.06 0.11 -0.04 7.03 6.94 1mm5A15 ASN 101 HD22 -0.08 0.06 0.06 -0.04 7.74 7.75 1mm5A15 PHE 102 H 0.14 -0.09 -0.55 -0.55 8.34 7.28 1mm5A15 PHE 102 HA 0.15 0.11 0.41 -0.75 4.62 4.54 1mm5A15 PHE 102 HB2 0.06 -0.13 -0.02 -0.04 3.15 3.02 1mm5A15 PHE 102 HB3 0.07 0.05 0.12 -0.04 3.06 3.26 1mm5A15 PHE 102 HD2 0.12 0.03 -0.06 -0.04 7.28 7.33 1mm5A15 PHE 102 HE2 0.07 0.01 -0.03 -0.04 7.38 7.38 1mm5A15 PHE 102 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1mm5A15 HIS 103 H 0.28 0.51 0.48 -0.55 8.41 9.14 1mm5A15 HIS 103 HA 0.03 0.13 0.73 -0.75 4.63 4.77 1mm5A15 HIS 103 HB2 -0.01 0.16 0.15 -0.04 3.26 3.53 1mm5A15 HIS 103 HB3 -0.01 -0.29 0.18 -0.04 3.20 3.05 1mm5A15 HIS 103 HD2 -0.32 -0.05 -0.21 -0.04 6.97 6.35 1mm5A15 HIS 103 HE1 -0.23 -0.00 -0.08 -0.04 7.75 7.39 1mm5A15 LEU 104 H -0.15 0.35 0.25 -0.55 8.37 8.27 1mm5A15 LEU 104 HA 0.07 0.17 1.11 -0.75 4.35 4.95 1mm5A15 LEU 104 HB2 0.12 0.29 0.27 -0.04 1.64 2.28 1mm5A15 LEU 104 HB3 0.07 -0.04 0.11 -0.04 1.64 1.74 1mm5A15 LEU 104 HG 0.06 0.01 -0.03 -0.04 1.64 1.64 1mm5A15 LEU 104 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1mm5A15 LEU 104 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1mm5A15 GLY 105 H 0.05 0.67 0.40 -0.55 8.43 9.00 1mm5A15 GLY 105 HA2 0.00 0.47 1.04 -0.51 4.01 5.01 1mm5A15 GLY 105 HA3 0.04 -0.07 0.24 -0.51 4.01 3.70 1mm5A15 LEU 106 H 0.05 0.36 0.33 -0.55 8.37 8.56 1mm5A15 LEU 106 HA -0.00 0.12 0.97 -0.75 4.35 4.68 1mm5A15 LEU 106 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1mm5A15 LEU 106 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 1mm5A15 LEU 106 HG -0.02 0.20 -0.07 -0.04 1.64 1.71 1mm5A15 LEU 106 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1mm5A15 LEU 106 HD23 -0.08 -0.00 0.06 -0.04 0.89 0.82 1mm5A15 GLY 107 H -0.09 0.49 0.40 -0.55 8.43 8.68 1mm5A15 GLY 107 HA2 0.05 -0.03 0.48 -0.51 4.01 4.00 1mm5A15 GLY 107 HA3 0.18 0.31 0.86 -0.51 4.01 4.85 1mm5A15 PHE 108 H 0.52 0.48 0.39 -0.55 8.34 9.19 1mm5A15 PHE 108 HA 0.16 0.12 1.07 -0.75 4.62 5.21 1mm5A15 PHE 108 HB2 0.29 -0.01 0.06 -0.04 3.15 3.44 1mm5A15 PHE 108 HB3 0.19 0.00 0.07 -0.04 3.06 3.28 1mm5A15 PHE 108 HD2 0.12 0.01 -0.01 -0.04 7.28 7.36 1mm5A15 PHE 108 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 1mm5A15 PHE 108 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 1mm5A15 THR 109 H 0.34 0.43 0.26 -0.55 8.28 8.77 1mm5A15 THR 109 HA 0.17 0.13 0.88 -0.75 4.39 4.82 1mm5A15 THR 109 HB 0.22 0.00 -0.16 -0.04 4.32 4.35 1mm5A15 THR 109 HG23 0.09 0.03 -0.34 -0.04 1.22 0.96 1mm5A15 ALA 110 H 0.06 0.48 0.14 -0.55 8.40 8.53 1mm5A15 ALA 110 HA 0.18 0.26 0.97 -0.75 4.34 5.00 1mm5A15 ALA 110 HB3 0.31 0.01 0.10 -0.04 1.41 1.79 1mm5A15 GLY 111 H 0.10 0.34 0.28 -0.55 8.43 8.61 1mm5A15 GLY 111 HA2 -0.08 0.18 0.94 -0.51 4.01 4.54 1mm5A15 GLY 111 HA3 -0.04 0.01 0.11 -0.51 4.01 3.58 1mm5A15 VAL 112 H -0.05 0.43 0.16 -0.55 8.24 8.23 1mm5A15 VAL 112 HA 0.00 0.34 0.80 -0.75 4.13 4.52 1mm5A15 VAL 112 HB 0.01 -0.00 -0.15 -0.04 2.12 1.94 1mm5A15 VAL 112 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1mm5A15 VAL 112 HG23 -0.02 0.04 -0.23 -0.04 0.95 0.70 1mm5A15 THR 113 H -0.02 0.36 0.21 -0.55 8.28 8.28 1mm5A15 THR 113 HA -0.01 0.32 1.07 -0.75 4.39 5.01 1mm5A15 THR 113 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 1mm5A15 THR 113 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.12 1mm5A15 ALA 114 H -0.05 0.56 0.28 -0.55 8.40 8.64 1mm5A15 ALA 114 HA -0.42 0.10 0.77 -0.75 4.34 4.04 1mm5A15 ALA 114 HB3 -0.29 0.00 0.07 -0.04 1.41 1.16 1mm5A15 ARG 115 H -0.38 0.25 0.16 -0.55 8.46 7.93 1mm5A15 ARG 115 HA -0.10 0.20 0.79 -0.75 4.34 4.47 1mm5A15 ARG 115 HB2 -0.06 0.05 0.09 -0.04 1.90 1.94 1mm5A15 ARG 115 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 1mm5A15 ARG 115 HG2 -0.05 0.10 -0.01 -0.04 1.67 1.67 1mm5A15 ARG 115 HG3 -0.07 -0.02 -0.73 -0.04 1.67 0.80 1mm5A15 ARG 115 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.10 1mm5A15 ARG 115 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1mm5A15 ASP 116 H -0.02 0.32 0.08 -0.55 8.40 8.22 1mm5A15 ASP 116 HA 0.12 -0.11 0.80 -0.75 4.63 4.69 1mm5A15 ASP 116 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 1mm5A15 ASP 116 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 1mm5A15 ASN 117 H 0.03 0.18 -0.57 -0.55 8.53 7.63 1mm5A15 ASN 117 HA -0.05 0.14 0.41 -0.75 4.76 4.51 1mm5A15 ASN 117 HB2 0.01 0.06 0.04 -0.04 2.88 2.94 1mm5A15 ASN 117 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1mm5A15 ASN 117 HD21 0.15 0.03 -0.04 -0.04 7.03 7.14 1mm5A15 ASN 117 HD22 0.18 0.02 -0.03 -0.04 7.74 7.88 1mm5A15 TRP 118 H 0.20 -0.16 -0.17 -0.55 7.97 7.29 1mm5A15 TRP 118 HA -0.00 0.26 0.82 -0.75 4.62 4.95 1mm5A15 TRP 118 HB2 -0.00 -0.05 -0.12 -0.04 3.23 3.01 1mm5A15 TRP 118 HB3 0.00 0.02 -0.04 -0.04 3.23 3.17 1mm5A15 TRP 118 HD1 0.00 0.00 -0.02 -0.04 7.22 7.16 1mm5A15 TRP 118 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.15 1mm5A15 TRP 118 HE3 -0.01 -0.05 -0.10 -0.04 7.59 7.40 1mm5A15 TRP 118 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 1mm5A15 TRP 118 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.05 1mm5A15 TRP 118 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1mm5A15 ASN 119 H 0.25 -0.02 0.03 -0.55 8.53 8.24 1mm5A15 ASN 119 HA 0.15 0.14 0.44 -0.75 4.76 4.73 1mm5A15 ASN 119 HB2 0.13 -0.06 -0.15 -0.04 2.88 2.76 1mm5A15 ASN 119 HB3 0.10 0.03 0.19 -0.04 2.79 3.07 1mm5A15 ASN 119 HD21 0.08 -0.05 0.10 -0.04 7.03 7.12 1mm5A15 ASN 119 HD22 0.08 -0.02 0.07 -0.04 7.74 7.83 1mm5A15 TYR 120 H 0.19 -0.02 0.17 -0.55 8.29 8.07 1mm5A15 TYR 120 HA 0.02 0.16 0.37 -0.75 4.56 4.35 1mm5A15 TYR 120 HB2 0.01 -0.06 -0.30 -0.04 3.06 2.67 1mm5A15 TYR 120 HB3 0.02 0.12 0.32 -0.04 2.98 3.40 1mm5A15 TYR 120 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1mm5A15 TYR 120 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 1mm5A15 ILE 121 H 0.01 0.13 0.20 -0.55 8.25 8.04 1mm5A15 ILE 121 HA 0.01 0.25 0.76 -0.75 4.18 4.45 1mm5A15 ILE 121 HB 0.05 -0.11 0.01 -0.04 1.89 1.80 1mm5A15 ILE 121 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 1mm5A15 ILE 121 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.07 1mm5A15 ILE 121 HG23 0.03 -0.01 0.07 -0.04 0.93 0.98 1mm5A15 ILE 121 HD13 -0.01 0.03 -0.31 -0.04 0.88 0.55 1mm5A15 PRO 122 HA -0.09 0.16 0.49 -0.51 4.44 4.49 1mm5A15 PRO 122 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1mm5A15 PRO 122 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1mm5A15 PRO 122 HG2 -0.00 0.01 0.19 -0.04 2.03 2.19 1mm5A15 PRO 122 HG3 0.01 0.03 0.12 -0.04 2.03 2.16 1mm5A15 PRO 122 HD2 -0.00 0.04 0.28 -0.04 3.68 3.95 1mm5A15 PRO 122 HD3 0.01 0.31 0.29 -0.04 3.65 4.22 1mm5A15 LEU 123 H -0.05 0.41 0.32 -0.55 8.37 8.51 1mm5A15 LEU 123 HA -0.00 0.21 0.91 -0.75 4.35 4.72 1mm5A15 LEU 123 HB2 -0.02 -0.00 0.26 -0.04 1.64 1.83 1mm5A15 LEU 123 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 1mm5A15 LEU 123 HG -0.01 0.03 -0.14 -0.04 1.64 1.48 1mm5A15 LEU 123 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1mm5A15 LEU 123 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1mm5A15 PRO 124 HA 0.03 0.24 0.60 -0.51 4.44 4.80 1mm5A15 PRO 124 HB2 0.05 0.01 -0.03 -0.04 2.28 2.28 1mm5A15 PRO 124 HB3 0.04 -0.01 0.05 -0.04 2.02 2.06 1mm5A15 PRO 124 HG2 0.03 -0.00 0.08 -0.04 2.03 2.09 1mm5A15 PRO 124 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1mm5A15 PRO 124 HD2 0.01 0.08 0.33 -0.04 3.68 4.05 1mm5A15 PRO 124 HD3 0.01 0.25 -0.04 -0.04 3.65 3.83 1mm5A15 VAL 125 H 0.07 0.38 0.41 -0.55 8.24 8.55 1mm5A15 VAL 125 HA 0.06 0.14 0.80 -0.75 4.13 4.37 1mm5A15 VAL 125 HB 0.07 -0.09 0.01 -0.04 2.12 2.07 1mm5A15 VAL 125 HG13 0.06 0.00 -0.04 -0.04 0.97 0.96 1mm5A15 VAL 125 HG23 0.03 0.10 -0.25 -0.04 0.95 0.79 1mm5A15 LEU 126 H 0.09 0.23 0.17 -0.55 8.37 8.31 1mm5A15 LEU 126 HA 0.17 0.28 1.02 -0.75 4.35 5.06 1mm5A15 LEU 126 HB2 0.10 -0.03 -0.15 -0.04 1.64 1.52 1mm5A15 LEU 126 HB3 0.10 -0.01 0.12 -0.04 1.64 1.80 1mm5A15 LEU 126 HG 0.08 -0.04 -0.03 -0.04 1.64 1.61 1mm5A15 LEU 126 HD13 0.20 0.00 -0.17 -0.04 0.93 0.93 1mm5A15 LEU 126 HD23 0.22 0.02 -0.04 -0.04 0.89 1.05 1mm5A15 LEU 127 H 0.20 0.58 0.32 -0.55 8.37 8.92 1mm5A15 LEU 127 HA 0.17 0.15 0.84 -0.75 4.35 4.76 1mm5A15 LEU 127 HB2 0.14 0.14 0.08 -0.04 1.64 1.96 1mm5A15 LEU 127 HB3 0.12 0.00 -0.07 -0.04 1.64 1.65 1mm5A15 LEU 127 HG 0.11 0.01 0.02 -0.04 1.64 1.75 1mm5A15 LEU 127 HD13 0.07 0.00 -0.17 -0.04 0.93 0.80 1mm5A15 LEU 127 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 1mm5A15 PRO 128 HA -0.01 0.03 0.74 -0.51 4.44 4.70 1mm5A15 PRO 128 HB2 -0.16 0.04 0.09 -0.04 2.28 2.21 1mm5A15 PRO 128 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 1mm5A15 PRO 128 HG2 0.11 0.10 0.20 -0.04 2.03 2.40 1mm5A15 PRO 128 HG3 0.15 -0.02 0.14 -0.04 2.03 2.26 1mm5A15 PRO 128 HD2 0.16 0.26 0.44 -0.04 3.68 4.50 1mm5A15 PRO 128 HD3 0.23 0.08 0.26 -0.04 3.65 4.17 1mm5A15 LEU 129 H -0.16 0.61 0.48 -0.55 8.37 8.75 1mm5A15 LEU 129 HA 0.06 0.01 0.61 -0.75 4.35 4.27 1mm5A15 LEU 129 HB2 0.10 0.27 0.14 -0.04 1.64 2.11 1mm5A15 LEU 129 HB3 0.10 0.02 -0.00 -0.04 1.64 1.71 1mm5A15 LEU 129 HG 0.06 -0.09 -0.22 -0.04 1.64 1.36 1mm5A15 LEU 129 HD13 0.07 0.00 -0.47 -0.04 0.93 0.50 1mm5A15 LEU 129 HD23 -0.02 0.00 -0.23 -0.04 0.89 0.60 1mm5A15 ALA 130 H 0.08 0.56 0.35 -0.55 8.40 8.83 1mm5A15 ALA 130 HA 0.02 0.10 1.04 -0.75 4.34 4.75 1mm5A15 ALA 130 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1mm5A15 SER 131 H 0.07 0.73 0.27 -0.55 8.46 8.99 1mm5A15 SER 131 HA 0.14 0.20 1.09 -0.75 4.49 5.17 1mm5A15 SER 131 HB2 0.15 0.01 -0.22 -0.04 3.95 3.84 1mm5A15 SER 131 HB3 0.12 -0.08 -0.06 -0.04 3.93 3.87 1mm5A15 VAL 132 H 0.17 0.80 0.32 -0.55 8.24 8.99 1mm5A15 VAL 132 HA 0.16 0.32 0.99 -0.75 4.13 4.85 1mm5A15 VAL 132 HB 0.19 -0.08 0.13 -0.04 2.12 2.31 1mm5A15 VAL 132 HG13 0.22 0.04 0.01 -0.04 0.97 1.20 1mm5A15 VAL 132 HG23 0.12 -0.03 -0.24 -0.04 0.95 0.76 1mm5A15 GLY 133 H 0.20 0.37 0.29 -0.55 8.43 8.74 1mm5A15 GLY 133 HA2 0.10 0.09 1.07 -0.51 4.01 4.76 1mm5A15 GLY 133 HA3 0.06 0.02 0.38 -0.51 4.01 3.95 1mm5A15 TYR 134 H 0.06 0.77 0.32 -0.55 8.29 8.89 1mm5A15 TYR 134 HA -0.11 0.04 0.66 -0.75 4.56 4.40 1mm5A15 TYR 134 HB2 -0.13 0.05 -0.28 -0.04 3.06 2.66 1mm5A15 TYR 134 HB3 -0.13 -0.00 0.08 -0.04 2.98 2.89 1mm5A15 TYR 134 HD2 -0.37 0.04 -0.08 -0.04 7.15 6.70 1mm5A15 TYR 134 HE2 -0.43 -0.02 -0.05 -0.04 6.85 6.31 1mm5A15 GLY 135 H -0.35 0.10 0.11 -0.55 8.43 7.74 1mm5A15 GLY 135 HA2 -0.18 -0.00 0.36 -0.51 4.01 3.68 1mm5A15 GLY 135 HA3 -0.16 0.09 0.47 -0.51 4.01 3.90 1mm5A15 PRO 136 HA -0.04 0.11 0.56 -0.51 4.44 4.57 1mm5A15 PRO 136 HB2 0.04 0.03 0.24 -0.04 2.28 2.54 1mm5A15 PRO 136 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 1mm5A15 PRO 136 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1mm5A15 PRO 136 HG3 0.02 0.00 0.09 -0.04 2.03 2.10 1mm5A15 PRO 136 HD2 -0.01 0.19 0.22 -0.04 3.68 4.04 1mm5A15 PRO 136 HD3 -0.04 0.03 0.23 -0.04 3.65 3.82 1mm5A15 VAL 137 H -0.07 0.40 -0.62 -0.55 8.24 7.39 1mm5A15 VAL 137 HA -0.44 0.14 0.86 -0.75 4.13 3.94 1mm5A15 VAL 137 HB -0.10 0.00 -0.12 -0.04 2.12 1.86 1mm5A15 VAL 137 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1mm5A15 VAL 137 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1mm5A15 THR 138 H -0.14 0.36 0.27 -0.55 8.28 8.22 1mm5A15 THR 138 HA 0.09 0.10 1.13 -0.75 4.39 4.96 1mm5A15 THR 138 HB 0.01 0.17 0.13 -0.04 4.32 4.59 1mm5A15 THR 138 HG23 0.09 0.01 -0.21 -0.04 1.22 1.07 1mm5A15 PHE 139 H 0.26 0.74 0.39 -0.55 8.34 9.18 1mm5A15 PHE 139 HA 0.11 0.17 1.05 -0.75 4.62 5.19 1mm5A15 PHE 139 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 1mm5A15 PHE 139 HB3 0.09 -0.04 -0.03 -0.04 3.06 3.04 1mm5A15 PHE 139 HD2 0.06 0.00 -0.15 -0.04 7.28 7.16 1mm5A15 PHE 139 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 1mm5A15 PHE 139 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 1mm5A15 GLN 140 H -0.06 0.46 0.30 -0.55 8.47 8.63 1mm5A15 GLN 140 HA 0.17 0.16 1.03 -0.75 4.36 4.96 1mm5A15 GLN 140 HB2 0.23 -0.04 -0.26 -0.04 2.15 2.04 1mm5A15 GLN 140 HB3 0.30 -0.04 -0.04 -0.04 2.02 2.21 1mm5A15 GLN 140 HG2 0.17 0.25 0.08 -0.04 2.40 2.86 1mm5A15 GLN 140 HG3 0.21 -0.08 -0.19 -0.04 2.39 2.29 1mm5A15 GLN 140 HE21 0.19 0.15 -0.43 -0.04 6.97 6.83 1mm5A15 GLN 140 HE22 0.11 -0.08 -0.36 -0.04 7.69 7.32 1mm5A15 MET 141 H 0.16 0.44 0.26 -0.55 8.47 8.78 1mm5A15 MET 141 HA 0.18 0.16 1.05 -0.75 4.52 5.16 1mm5A15 MET 141 HB2 0.15 -0.04 -0.02 -0.04 2.15 2.20 1mm5A15 MET 141 HB3 0.15 -0.04 0.05 -0.04 2.03 2.15 1mm5A15 MET 141 HG2 0.21 -0.02 -0.10 -0.04 2.63 2.67 1mm5A15 MET 141 HG3 0.21 0.08 -0.00 -0.04 2.56 2.81 1mm5A15 MET 141 HE3 -0.07 -0.00 -0.07 -0.04 2.10 1.92 1mm5A15 THR 142 H 0.24 0.52 0.33 -0.55 8.28 8.82 1mm5A15 THR 142 HA 0.21 0.19 1.10 -0.75 4.39 5.13 1mm5A15 THR 142 HB 0.22 0.05 0.04 -0.04 4.32 4.59 1mm5A15 THR 142 HG23 0.29 -0.01 -0.26 -0.04 1.22 1.19 1mm5A15 TYR 143 H 0.22 0.60 0.28 -0.55 8.29 8.84 1mm5A15 TYR 143 HA 0.04 0.13 1.05 -0.75 4.56 5.02 1mm5A15 TYR 143 HB2 -0.00 0.01 -0.01 -0.04 3.06 3.01 1mm5A15 TYR 143 HB3 0.00 -0.02 -0.06 -0.04 2.98 2.86 1mm5A15 TYR 143 HD2 -0.03 -0.07 -0.30 -0.04 7.15 6.70 1mm5A15 TYR 143 HE2 -0.26 -0.00 -0.14 -0.04 6.85 6.40 1mm5A15 ILE 144 H -0.05 0.44 0.31 -0.55 8.25 8.40 1mm5A15 ILE 144 HA 0.12 0.22 1.03 -0.75 4.18 4.79 1mm5A15 ILE 144 HB 0.15 -0.05 0.03 -0.04 1.89 1.98 1mm5A15 ILE 144 HG12 0.12 -0.06 0.02 -0.04 1.49 1.52 1mm5A15 ILE 144 HG13 0.09 0.20 -0.06 -0.04 1.21 1.39 1mm5A15 ILE 144 HG23 -0.03 0.03 0.09 -0.04 0.93 0.99 1mm5A15 ILE 144 HD13 0.11 -0.01 0.09 -0.04 0.88 1.03 1mm5A15 PRO 145 HA 0.10 -0.00 0.40 -0.51 4.44 4.42 1mm5A15 PRO 145 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 1mm5A15 PRO 145 HB3 0.08 -0.03 0.17 -0.04 2.02 2.20 1mm5A15 PRO 145 HG2 0.09 0.07 0.16 -0.04 2.03 2.31 1mm5A15 PRO 145 HG3 0.10 0.05 0.16 -0.04 2.03 2.30 1mm5A15 PRO 145 HD2 0.10 0.11 0.30 -0.04 3.68 4.15 1mm5A15 PRO 145 HD3 0.12 0.28 0.39 -0.04 3.65 4.40 1mm5A15 GLY 146 H 0.09 0.01 0.18 -0.55 8.43 8.17 1mm5A15 GLY 146 HA2 0.07 0.16 0.49 -0.51 4.01 4.22 1mm5A15 GLY 146 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 1mm5A15 THR 147 H 0.06 0.10 0.13 -0.55 8.28 8.02 1mm5A15 THR 147 HA 0.02 0.03 0.32 -0.75 4.39 4.00 1mm5A15 THR 147 HB 0.01 0.19 0.16 -0.04 4.32 4.64 1mm5A15 THR 147 HG23 -0.03 -0.01 0.09 -0.04 1.22 1.24 1mm5A15 TYR 148 H 0.13 -0.05 -0.25 -0.55 8.29 7.57 1mm5A15 TYR 148 HA 0.01 0.20 0.85 -0.75 4.56 4.87 1mm5A15 TYR 148 HB2 0.02 0.06 -0.35 -0.04 3.06 2.75 1mm5A15 TYR 148 HB3 0.01 0.01 -0.32 -0.04 2.98 2.65 1mm5A15 TYR 148 HD2 0.01 -0.15 -0.01 -0.04 7.15 6.95 1mm5A15 TYR 148 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 1mm5A15 ASN 149 H 0.17 0.21 0.13 -0.55 8.53 8.48 1mm5A15 ASN 149 HA 0.07 0.14 0.58 -0.75 4.76 4.79 1mm5A15 ASN 149 HB2 0.07 -0.01 0.13 -0.04 2.88 3.04 1mm5A15 ASN 149 HB3 0.05 0.05 -0.00 -0.04 2.79 2.84 1mm5A15 ASN 149 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1mm5A15 ASN 149 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1mm5A15 ASN 150 H 0.28 0.06 -0.07 -0.55 8.53 8.25 1mm5A15 ASN 150 HA 0.01 0.19 0.71 -0.75 4.76 4.91 1mm5A15 ASN 150 HB2 0.05 -0.06 0.05 -0.04 2.88 2.88 1mm5A15 ASN 150 HB3 -0.05 0.07 0.08 -0.04 2.79 2.86 1mm5A15 ASN 150 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 1mm5A15 ASN 150 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 1mm5A15 GLY 151 H 0.09 0.11 -0.86 -0.55 8.43 7.22 1mm5A15 GLY 151 HA2 0.12 0.00 0.19 -0.51 4.01 3.81 1mm5A15 GLY 151 HA3 0.13 0.13 0.29 -0.51 4.01 4.04 1mm5A15 ASN 152 H 0.04 0.12 0.06 -0.55 8.53 8.20 1mm5A15 ASN 152 HA -0.16 0.21 0.88 -0.75 4.76 4.94 1mm5A15 ASN 152 HB2 0.07 -0.12 -0.13 -0.04 2.88 2.66 1mm5A15 ASN 152 HB3 -0.01 0.08 0.07 -0.04 2.79 2.88 1mm5A15 ASN 152 HD21 0.00 0.02 -0.08 -0.04 7.03 6.94 1mm5A15 ASN 152 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1mm5A15 VAL 153 H -0.13 0.25 0.23 -0.55 8.24 8.04 1mm5A15 VAL 153 HA -0.48 0.15 0.76 -0.75 4.13 3.81 1mm5A15 VAL 153 HB -0.52 0.02 0.03 -0.04 2.12 1.61 1mm5A15 VAL 153 HG13 -0.11 0.05 -0.08 -0.04 0.97 0.79 1mm5A15 VAL 153 HG23 -0.18 -0.02 -0.01 -0.04 0.95 0.70 1mm5A15 TYR 154 H -1.09 0.21 0.22 -0.55 8.29 7.09 1mm5A15 TYR 154 HA -0.69 0.12 1.08 -0.75 4.56 4.31 1mm5A15 TYR 154 HB2 -0.65 0.15 0.11 -0.04 3.06 2.63 1mm5A15 TYR 154 HB3 -2.50 -0.05 0.03 -0.04 2.98 0.41 1mm5A15 TYR 154 HD2 -0.50 -0.03 -0.17 -0.04 7.15 6.41 1mm5A15 TYR 154 HE2 -0.37 0.02 -0.05 -0.04 6.85 6.41 1mm5A15 PHE 155 H -0.04 0.33 0.20 -0.55 8.34 8.27 1mm5A15 PHE 155 HA -0.20 0.14 1.12 -0.75 4.62 4.92 1mm5A15 PHE 155 HB2 0.35 -0.01 0.07 -0.04 3.15 3.52 1mm5A15 PHE 155 HB3 -0.19 0.07 0.02 -0.04 3.06 2.92 1mm5A15 PHE 155 HD2 0.02 -0.03 0.02 -0.04 7.28 7.25 1mm5A15 PHE 155 HE2 0.02 0.04 -0.04 -0.04 7.38 7.36 1mm5A15 PHE 155 HZ -0.01 0.02 -0.04 -0.04 7.32 7.24 1mm5A15 ALA 156 H -0.27 0.40 0.34 -0.55 8.40 8.32 1mm5A15 ALA 156 HA -0.06 0.23 1.01 -0.75 4.34 4.77 1mm5A15 ALA 156 HB3 -0.15 -0.04 0.14 -0.04 1.41 1.32 1mm5A15 TRP 157 H -0.06 0.54 0.36 -0.55 7.97 8.27 1mm5A15 TRP 157 HA -0.04 -0.03 0.69 -0.75 4.62 4.48 1mm5A15 TRP 157 HB2 0.04 0.02 -0.09 -0.04 3.23 3.16 1mm5A15 TRP 157 HB3 0.02 0.04 -0.07 -0.04 3.23 3.19 1mm5A15 TRP 157 HD1 -0.01 0.09 -0.34 -0.04 7.22 6.92 1mm5A15 TRP 157 HE1 0.08 -0.05 -0.23 -0.04 10.20 9.96 1mm5A15 TRP 157 HE3 -0.03 0.01 -0.23 -0.04 7.59 7.30 1mm5A15 TRP 157 HZ2 -0.26 -0.03 -0.10 -0.04 7.44 7.01 1mm5A15 TRP 157 HZ3 0.05 0.01 -0.08 -0.04 7.13 7.07 1mm5A15 TRP 157 HH2 -0.11 -0.00 -0.08 -0.04 7.19 6.96 1mm5A15 MET 158 H 0.23 0.66 0.22 -0.55 8.47 9.03 1mm5A15 MET 158 HA 0.01 0.13 0.88 -0.75 4.52 4.79 1mm5A15 MET 158 HB2 0.22 0.01 0.08 -0.04 2.15 2.42 1mm5A15 MET 158 HB3 0.26 -0.02 0.11 -0.04 2.03 2.34 1mm5A15 MET 158 HG2 0.01 -0.07 -0.05 -0.04 2.63 2.48 1mm5A15 MET 158 HG3 0.04 0.06 -0.14 -0.04 2.56 2.49 1mm5A15 MET 158 HE3 0.31 -0.02 -0.01 -0.04 2.10 2.34 1mm5A15 ARG 159 H 0.13 0.49 0.33 -0.55 8.46 8.85 1mm5A15 ARG 159 HA -0.04 0.25 0.92 -0.75 4.34 4.71 1mm5A15 ARG 159 HB2 -0.16 0.03 -0.30 -0.04 1.90 1.44 1mm5A15 ARG 159 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.70 1mm5A15 ARG 159 HG2 -0.03 -0.06 -0.30 -0.04 1.67 1.24 1mm5A15 ARG 159 HG3 -0.18 0.02 -0.14 -0.04 1.67 1.33 1mm5A15 ARG 159 HD2 -0.59 -0.00 -0.23 -0.04 3.22 2.36 1mm5A15 ARG 159 HD3 -0.18 0.01 -0.25 -0.04 3.22 2.77 1mm5A15 PHE 160 H 0.18 0.46 0.28 -0.55 8.34 8.71 1mm5A15 PHE 160 HA 0.08 0.17 1.01 -0.75 4.62 5.14 1mm5A15 PHE 160 HB2 0.05 0.04 0.13 -0.04 3.15 3.32 1mm5A15 PHE 160 HB3 0.09 0.03 -0.06 -0.04 3.06 3.09 1mm5A15 PHE 160 HD2 0.09 -0.02 -0.06 -0.04 7.28 7.26 1mm5A15 PHE 160 HE2 0.08 -0.01 0.04 -0.04 7.38 7.45 1mm5A15 PHE 160 HZ 0.07 -0.03 0.03 -0.04 7.32 7.35 1mm5A15 GLN 161 H 0.13 0.22 0.12 -0.55 8.47 8.39 1mm5A15 GLN 161 HA 0.21 0.12 0.83 -0.75 4.36 4.77 1mm5A15 GLN 161 HB2 0.10 -0.01 -0.03 -0.04 2.15 2.16 1mm5A15 GLN 161 HB3 0.09 0.01 0.07 -0.04 2.02 2.15 1mm5A15 GLN 161 HG2 0.07 0.01 -0.19 -0.04 2.40 2.25 1mm5A15 GLN 161 HG3 0.20 -0.00 -0.10 -0.04 2.39 2.44 1mm5A15 GLN 161 HE21 0.07 0.00 -0.09 -0.04 6.97 6.91 1mm5A15 GLN 161 HE22 0.19 0.00 -0.10 -0.04 7.69 7.75 1mm5A15 PHE 162 H 0.35 0.51 0.20 -0.55 8.34 8.85 1mm5A15 PHE 162 HA 0.12 0.12 1.00 -0.75 4.62 5.10 1mm5A15 PHE 162 HB2 0.19 -0.05 0.00 -0.04 3.15 3.26 1mm5A15 PHE 162 HB3 0.19 0.03 0.11 -0.04 3.06 3.36 1mm5A15 PHE 162 HD2 0.07 0.01 -0.05 -0.04 7.28 7.27 1mm5A15 PHE 162 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.33 1mm5A15 PHE 162 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 1mm5A15 LEU 163 H -0.38 0.19 0.18 -0.55 8.37 7.81 1mm5A15 LEU 163 HA 0.01 0.14 1.00 -0.75 4.35 4.75 1mm5A15 LEU 163 HB2 -0.09 0.04 0.00 -0.04 1.64 1.55 1mm5A15 LEU 163 HB3 -0.18 0.02 -0.03 -0.04 1.64 1.40 1mm5A15 LEU 163 HG -0.23 -0.01 0.13 -0.04 1.64 1.49 1mm5A15 LEU 163 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 1mm5A15 LEU 163 HD23 -0.12 0.00 0.02 -0.04 0.89 0.75 1mm5A15 GLU 164 H 0.05 0.29 0.20 -0.55 8.60 8.59 1mm5A15 GLU 164 HA 0.01 0.09 0.66 -0.75 4.29 4.30 1mm5A15 GLU 164 HB2 -0.02 -0.03 -0.30 -0.04 2.09 1.70 1mm5A15 GLU 164 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.85 1mm5A15 GLU 164 HG2 -0.08 0.06 0.19 -0.04 2.34 2.47 1mm5A15 GLU 164 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1mm5A15 HIS 165 H -0.01 0.25 0.18 -0.55 8.41 8.29 1mm5A15 HIS 165 HA 0.10 0.17 0.74 -0.75 4.63 4.89 1mm5A15 HIS 165 HB2 -0.10 -0.12 0.08 -0.04 3.26 3.08 1mm5A15 HIS 165 HB3 -0.04 0.13 -0.14 -0.04 3.20 3.11 1mm5A15 HIS 165 HD2 -0.05 -0.06 -0.10 -0.04 6.97 6.72 1mm5A15 HIS 165 HE1 0.03 0.01 -0.09 -0.04 7.75 7.65 1mm5A15 HIS 166 H -0.07 0.02 0.14 -0.55 8.41 7.96 1mm5A15 HIS 166 HA -0.10 0.25 0.91 -0.75 4.63 4.94 1mm5A15 HIS 166 HB2 -0.04 0.03 -0.10 -0.04 3.26 3.12 1mm5A15 HIS 166 HB3 -0.05 0.07 -0.09 -0.04 3.20 3.09 1mm5A15 HIS 166 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.81 1mm5A15 HIS 166 HE1 0.01 0.09 0.04 -0.04 7.75 7.84 1mm5A15 HIS 167 H -0.86 0.00 0.13 -0.55 8.41 7.15 1mm5A15 HIS 167 HA -0.23 -0.04 0.41 -0.75 4.63 4.02 1mm5A15 HIS 167 HB2 0.10 -0.05 -0.32 -0.04 3.26 2.95 1mm5A15 HIS 167 HB3 0.19 0.12 0.18 -0.04 3.20 3.66 1mm5A15 HIS 167 HD2 -0.25 -0.09 0.05 -0.04 6.97 6.64 1mm5A15 HIS 167 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1mm5A15 HIS 168 H 0.15 0.08 0.07 -0.55 8.41 8.17 1mm5A15 HIS 168 HA 0.12 0.12 0.34 -0.75 4.63 4.46 1mm5A15 HIS 168 HB2 0.11 -0.02 0.11 -0.04 3.26 3.42 1mm5A15 HIS 168 HB3 0.06 0.05 -0.04 -0.04 3.20 3.23 1mm5A15 HIS 168 HD2 0.07 0.01 -0.03 -0.04 6.97 6.98 1mm5A15 HIS 168 HE1 0.04 0.00 -0.02 -0.04 7.75 7.74 1mm5A15 HIS 169 H 0.00 0.03 -0.10 -0.55 8.41 7.80 1mm5A15 HIS 169 HA -0.11 0.01 0.32 -0.75 4.63 4.10 1mm5A15 HIS 169 HB2 -0.05 0.26 -0.42 -0.04 3.26 3.01 1mm5A15 HIS 169 HB3 -0.05 -0.00 0.08 -0.04 3.20 3.18 1mm5A15 HIS 169 HD2 -0.34 0.18 -0.13 -0.04 6.97 6.63 1mm5A15 HIS 169 HE1 -0.18 -0.01 -0.02 -0.04 7.75 7.50 1mm5A15 HIS 170 H 0.21 0.52 0.33 -0.55 8.41 8.94 1mm5A15 HIS 170 HA -0.03 0.09 0.30 -0.75 4.63 4.24 1mm5A15 HIS 170 HB2 0.00 0.01 0.11 -0.04 3.26 3.35 1mm5A15 HIS 170 HB3 -0.00 0.04 0.10 -0.04 3.20 3.29 1mm5A15 HIS 170 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 1mm5A15 HIS 170 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68