============================================================================= 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 -5.423 -33.010 21.631 -99.200 -91.000 TRP6 6 1.020 -4.077 -34.560 20.468 -99.200 -91.000 PHE 10 1.000 -3.987 -29.526 15.342 -99.200 -91.000 TRP 18 1.040 -8.762 -21.228 5.802 -99.200 -91.000 TRP6 18 1.020 -6.468 -21.728 5.554 -99.200 -91.000 HIS 23 0.900 1.063 -11.000 3.825 -99.200 -91.000 TYR 24 0.840 4.793 -6.263 12.338 -99.200 -91.000 TYR 27 0.840 6.579 4.039 4.673 -99.200 -91.000 TRP 33 1.040 21.027 13.412 -4.189 -99.200 -91.000 TRP6 33 1.020 21.593 15.046 -5.794 -99.200 -91.000 HIS 34 0.900 15.435 19.842 -1.424 -99.200 -91.000 PHE 37 1.000 24.356 25.328 -6.159 -99.200 -91.000 TYR 39 0.840 21.489 33.412 -6.242 -99.200 -91.000 TYR 47 0.840 28.419 16.100 4.156 -99.200 -91.000 TRP 52 1.040 13.377 9.959 15.929 -99.200 -91.000 TRP6 52 1.020 15.511 9.786 14.938 -99.200 -91.000 PHE 56 1.000 5.377 -0.992 13.459 -99.200 -91.000 TRP 61 1.040 -3.631 -13.385 -2.463 -99.200 -91.000 TRP6 61 1.020 -1.354 -13.495 -3.074 -99.200 -91.000 TRP 67 1.040 -0.041 -8.424 -1.389 -99.200 -91.000 TRP6 67 1.020 1.564 -7.584 0.123 -99.200 -91.000 HIS 68 0.900 -7.179 -1.702 -1.256 -99.200 -91.000 TYR 71 0.840 2.115 1.976 3.896 -99.200 -91.000 PHE 75 1.000 8.005 13.734 11.256 -99.200 -91.000 TRP 79 1.040 8.877 20.526 23.734 -99.200 -91.000 TRP6 79 1.020 9.525 19.118 25.512 -99.200 -91.000 TRP 82 1.040 1.027 10.504 18.805 -99.200 -91.000 TRP6 82 1.020 -0.139 8.744 17.752 -99.200 -91.000 TYR 88 0.840 -9.025 2.359 2.652 -99.200 -91.000 TRP 90 1.040 -5.165 -2.201 -5.827 -99.200 -91.000 TRP6 90 1.020 -5.265 -1.592 -8.105 -99.200 -91.000 TRP 94 1.040 1.738 -7.802 -14.140 -99.200 -91.000 TRP6 94 1.020 2.484 -8.476 -16.275 -99.200 -91.000 PHE 102 1.000 15.707 -9.024 -9.202 -99.200 -91.000 HIS 103 0.900 8.247 -10.868 -5.130 -99.200 -91.000 PHE 108 1.000 -1.815 5.818 -8.313 -99.200 -91.000 TRP 118 1.040 -13.324 22.119 8.723 -99.200 -91.000 TRP6 118 1.020 -13.737 23.614 6.946 -99.200 -91.000 TYR 120 0.840 -15.253 17.257 13.681 -99.200 -91.000 TYR 134 0.840 15.805 -11.979 -5.661 -99.200 -91.000 PHE 139 1.000 14.043 -1.513 -4.846 -99.200 -91.000 TYR 143 0.840 4.969 9.285 -10.131 -99.200 -91.000 TYR 148 0.840 9.518 17.659 -16.934 -99.200 -91.000 TYR 154 0.840 14.933 11.424 -7.026 -99.200 -91.000 PHE 155 1.000 10.665 13.070 -0.572 -99.200 -91.000 TRP 157 1.040 8.569 6.509 0.734 -99.200 -91.000 TRP6 157 1.020 9.386 7.917 2.443 -99.200 -91.000 PHE 160 1.000 13.845 -6.642 6.570 -99.200 -91.000 PHE 162 1.000 10.895 -10.193 9.979 -99.200 -91.000 HIS 165 0.900 8.323 -18.586 11.095 -99.200 -91.000 HIS 166 0.900 2.429 -21.583 15.063 -99.200 -91.000 HIS 167 0.900 9.360 -27.539 15.784 -99.200 -91.000 HIS 168 0.900 12.759 -25.376 9.078 -99.200 -91.000 HIS 169 0.900 10.654 -20.345 15.562 -99.200 -91.000 HIS 170 0.900 14.954 -20.039 6.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A9 MET 1 HA -0.15 -0.02 0.18 -0.75 4.52 3.77 1mm5A9 MET 1 HB2 -0.19 0.01 0.01 -0.04 2.15 1.93 1mm5A9 MET 1 HB3 -0.38 -0.02 -0.13 -0.04 2.03 1.46 1mm5A9 MET 1 HG2 -0.26 0.02 -0.00 -0.04 2.63 2.35 1mm5A9 MET 1 HG3 -0.17 -0.00 0.04 -0.04 2.56 2.39 1mm5A9 MET 1 HE3 -0.07 0.01 0.02 -0.04 2.10 2.01 1mm5A9 ASN 2 H -0.33 0.17 0.03 -0.55 8.53 7.86 1mm5A9 ASN 2 HA -0.09 0.09 0.59 -0.75 4.76 4.60 1mm5A9 ASN 2 HB2 -0.23 0.06 0.19 -0.04 2.88 2.85 1mm5A9 ASN 2 HB3 0.15 -0.12 0.07 -0.04 2.79 2.85 1mm5A9 ASN 2 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1mm5A9 ASN 2 HD22 0.03 0.07 -0.02 -0.04 7.74 7.77 1mm5A9 ALA 3 H -0.14 0.58 0.19 -0.55 8.40 8.48 1mm5A9 ALA 3 HA -0.18 0.15 0.53 -0.75 4.34 4.08 1mm5A9 ALA 3 HB3 -0.09 0.06 0.09 -0.04 1.41 1.43 1mm5A9 ASP 4 H -0.02 0.19 0.14 -0.55 8.40 8.16 1mm5A9 ASP 4 HA 0.04 0.15 0.52 -0.75 4.63 4.58 1mm5A9 ASP 4 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1mm5A9 ASP 4 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 1mm5A9 GLU 5 H 0.05 0.02 -0.29 -0.55 8.60 7.84 1mm5A9 GLU 5 HA 0.10 0.14 0.44 -0.75 4.29 4.21 1mm5A9 GLU 5 HB2 0.08 -0.09 0.07 -0.04 2.09 2.11 1mm5A9 GLU 5 HB3 0.21 0.08 -0.08 -0.04 1.99 2.16 1mm5A9 GLU 5 HG2 0.07 0.03 0.06 -0.04 2.34 2.46 1mm5A9 GLU 5 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1mm5A9 TRP 6 H 0.29 0.18 -0.58 -0.55 7.97 7.31 1mm5A9 TRP 6 HA 0.08 0.08 0.53 -0.75 4.62 4.56 1mm5A9 TRP 6 HB2 0.00 0.22 0.28 -0.04 3.23 3.69 1mm5A9 TRP 6 HB3 0.02 -0.03 0.00 -0.04 3.23 3.18 1mm5A9 TRP 6 HD1 0.03 -0.14 -0.10 -0.04 7.22 6.97 1mm5A9 TRP 6 HE1 0.02 -0.03 0.02 -0.04 10.20 10.18 1mm5A9 TRP 6 HE3 -0.07 0.00 0.00 -0.04 7.59 7.48 1mm5A9 TRP 6 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 1mm5A9 TRP 6 HZ3 -0.04 0.01 -0.01 -0.04 7.13 7.05 1mm5A9 TRP 6 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 1mm5A9 MET 7 H 0.22 0.44 -0.02 -0.55 8.47 8.56 1mm5A9 MET 7 HA 0.12 0.03 0.37 -0.75 4.52 4.29 1mm5A9 MET 7 HB2 0.04 -0.00 0.05 -0.04 2.15 2.20 1mm5A9 MET 7 HB3 0.06 0.04 0.14 -0.04 2.03 2.22 1mm5A9 MET 7 HG2 0.04 -0.02 0.08 -0.04 2.63 2.69 1mm5A9 MET 7 HG3 0.09 -0.03 0.14 -0.04 2.56 2.72 1mm5A9 MET 7 HE3 0.02 -0.02 0.02 -0.04 2.10 2.08 1mm5A9 THR 8 H 0.12 0.23 -0.66 -0.55 8.28 7.42 1mm5A9 THR 8 HA 0.05 0.05 0.38 -0.75 4.39 4.11 1mm5A9 THR 8 HB 0.07 0.12 0.11 -0.04 4.32 4.58 1mm5A9 THR 8 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1mm5A9 THR 9 H 0.08 0.37 -0.08 -0.55 8.28 8.10 1mm5A9 THR 9 HA -0.04 0.05 0.43 -0.75 4.39 4.08 1mm5A9 THR 9 HB -0.17 -0.01 0.01 -0.04 4.32 4.11 1mm5A9 THR 9 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 1mm5A9 PHE 10 H 0.19 0.52 -0.14 -0.55 8.34 8.36 1mm5A9 PHE 10 HA -0.11 0.05 0.44 -0.75 4.62 4.25 1mm5A9 PHE 10 HB2 -0.04 0.08 0.11 -0.04 3.15 3.25 1mm5A9 PHE 10 HB3 -0.07 0.01 -0.04 -0.04 3.06 2.92 1mm5A9 PHE 10 HD2 -0.15 0.05 0.01 -0.04 7.28 7.15 1mm5A9 PHE 10 HE2 -0.29 0.00 -0.01 -0.04 7.38 7.04 1mm5A9 PHE 10 HZ -0.18 0.00 -0.01 -0.04 7.32 7.08 1mm5A9 ARG 11 H 0.09 0.67 -0.16 -0.55 8.46 8.51 1mm5A9 ARG 11 HA -0.02 0.00 0.52 -0.75 4.34 4.09 1mm5A9 ARG 11 HB2 0.03 0.05 0.16 -0.04 1.90 2.10 1mm5A9 ARG 11 HB3 0.02 0.08 0.15 -0.04 1.80 2.00 1mm5A9 ARG 11 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1mm5A9 ARG 11 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 1mm5A9 ARG 11 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 1mm5A9 ARG 11 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1mm5A9 GLU 12 H -0.01 0.51 -0.23 -0.55 8.60 8.32 1mm5A9 GLU 12 HA -0.01 0.03 0.51 -0.75 4.29 4.07 1mm5A9 GLU 12 HB2 -0.01 0.23 0.17 -0.04 2.09 2.44 1mm5A9 GLU 12 HB3 -0.03 0.04 0.04 -0.04 1.99 1.98 1mm5A9 GLU 12 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.37 1mm5A9 GLU 12 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1mm5A9 ASN 13 H -0.07 0.38 -0.25 -0.55 8.53 8.04 1mm5A9 ASN 13 HA -0.04 0.09 0.56 -0.75 4.76 4.62 1mm5A9 ASN 13 HB2 -0.20 0.09 0.21 -0.04 2.88 2.94 1mm5A9 ASN 13 HB3 -0.12 -0.02 -0.01 -0.04 2.79 2.60 1mm5A9 ASN 13 HD21 -0.18 -0.09 -0.01 -0.04 7.03 6.72 1mm5A9 ASN 13 HD22 -0.17 0.52 0.13 -0.04 7.74 8.19 1mm5A9 ILE 14 H -0.09 0.48 -0.03 -0.55 8.25 8.06 1mm5A9 ILE 14 HA -0.20 0.09 0.49 -0.75 4.18 3.80 1mm5A9 ILE 14 HB -0.24 0.01 0.15 -0.04 1.89 1.76 1mm5A9 ILE 14 HG12 -0.20 -0.04 0.04 -0.04 1.49 1.25 1mm5A9 ILE 14 HG13 -0.10 0.08 0.17 -0.04 1.21 1.33 1mm5A9 ILE 14 HG23 -0.89 -0.01 -0.02 -0.04 0.93 -0.04 1mm5A9 ILE 14 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.72 1mm5A9 ALA 15 H -0.08 0.50 -0.08 -0.55 8.40 8.20 1mm5A9 ALA 15 HA 0.04 0.03 0.42 -0.75 4.34 4.08 1mm5A9 ALA 15 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1mm5A9 GLN 16 H 0.02 0.30 -0.41 -0.55 8.47 7.83 1mm5A9 GLN 16 HA 0.05 -0.05 0.45 -0.75 4.36 4.07 1mm5A9 GLN 16 HB2 0.02 0.17 0.25 -0.04 2.15 2.55 1mm5A9 GLN 16 HB3 0.03 -0.01 0.00 -0.04 2.02 2.01 1mm5A9 GLN 16 HG2 0.02 -0.10 0.09 -0.04 2.40 2.37 1mm5A9 GLN 16 HG3 0.01 0.10 0.17 -0.04 2.39 2.62 1mm5A9 GLN 16 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 1mm5A9 GLN 16 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1mm5A9 THR 17 H 0.10 0.34 -0.24 -0.55 8.28 7.93 1mm5A9 THR 17 HA 0.11 0.18 0.43 -0.75 4.39 4.36 1mm5A9 THR 17 HB 0.29 0.02 0.11 -0.04 4.32 4.70 1mm5A9 THR 17 HG23 0.21 -0.02 -0.01 -0.04 1.22 1.36 1mm5A9 TRP 18 H 0.40 0.31 -0.33 -0.55 7.97 7.81 1mm5A9 TRP 18 HA -0.01 0.00 0.47 -0.75 4.62 4.32 1mm5A9 TRP 18 HB2 0.00 0.14 0.21 -0.04 3.23 3.54 1mm5A9 TRP 18 HB3 0.00 -0.06 -0.03 -0.04 3.23 3.10 1mm5A9 TRP 18 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.13 1mm5A9 TRP 18 HE1 -0.00 -0.05 -0.01 -0.04 10.20 10.10 1mm5A9 TRP 18 HE3 -0.02 -0.01 -0.30 -0.04 7.59 7.22 1mm5A9 TRP 18 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.33 1mm5A9 TRP 18 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 1mm5A9 TRP 18 HH2 -0.03 -0.04 -0.02 -0.04 7.19 7.07 1mm5A9 GLN 19 H 0.20 0.47 -0.13 -0.55 8.47 8.46 1mm5A9 GLN 19 HA 0.07 0.03 0.67 -0.75 4.36 4.37 1mm5A9 GLN 19 HB2 0.10 0.16 0.19 -0.04 2.15 2.57 1mm5A9 GLN 19 HB3 0.06 -0.08 0.16 -0.04 2.02 2.12 1mm5A9 GLN 19 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.35 1mm5A9 GLN 19 HG3 0.06 0.00 0.05 -0.04 2.39 2.46 1mm5A9 GLN 19 HE21 0.12 0.07 0.00 -0.04 6.97 7.12 1mm5A9 GLN 19 HE22 0.07 -0.07 -0.00 -0.04 7.69 7.65 1mm5A9 GLN 20 H 0.06 0.16 0.21 -0.55 8.47 8.35 1mm5A9 GLN 20 HA 0.02 -0.04 0.51 -0.75 4.36 4.10 1mm5A9 GLN 20 HB2 0.03 0.16 0.21 -0.04 2.15 2.51 1mm5A9 GLN 20 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1mm5A9 GLN 20 HG2 0.02 -0.04 0.05 -0.04 2.40 2.40 1mm5A9 GLN 20 HG3 0.03 -0.05 0.11 -0.04 2.39 2.43 1mm5A9 GLN 20 HE21 0.01 0.06 0.06 -0.04 6.97 7.06 1mm5A9 GLN 20 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 1mm5A9 PRO 21 HA -0.04 0.18 0.44 -0.51 4.44 4.51 1mm5A9 PRO 21 HB2 -0.02 -0.19 0.24 -0.04 2.28 2.27 1mm5A9 PRO 21 HB3 -0.02 0.05 0.19 -0.04 2.02 2.19 1mm5A9 PRO 21 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1mm5A9 PRO 21 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1mm5A9 PRO 21 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1mm5A9 PRO 21 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 1mm5A9 GLU 22 H -0.09 0.08 0.20 -0.55 8.60 8.23 1mm5A9 GLU 22 HA -0.01 0.08 0.44 -0.75 4.29 4.05 1mm5A9 GLU 22 HB2 -0.09 0.03 -0.08 -0.04 2.09 1.91 1mm5A9 GLU 22 HB3 -0.05 -0.11 0.27 -0.04 1.99 2.06 1mm5A9 GLU 22 HG2 -0.02 -0.03 0.20 -0.04 2.34 2.45 1mm5A9 GLU 22 HG3 -0.00 0.25 -0.16 -0.04 2.34 2.39 1mm5A9 HIS 23 H 0.05 0.09 0.21 -0.55 8.41 8.22 1mm5A9 HIS 23 HA 0.12 0.24 1.07 -0.75 4.63 5.31 1mm5A9 HIS 23 HB2 -0.09 0.06 0.31 -0.04 3.26 3.51 1mm5A9 HIS 23 HB3 -0.03 -0.04 0.08 -0.04 3.20 3.17 1mm5A9 HIS 23 HD2 0.21 0.05 0.04 -0.04 6.97 7.22 1mm5A9 HIS 23 HE1 0.48 -0.01 -0.07 -0.04 7.75 8.10 1mm5A9 TYR 24 H 0.35 0.56 0.32 -0.55 8.29 8.98 1mm5A9 TYR 24 HA 0.06 0.13 1.05 -0.75 4.56 5.05 1mm5A9 TYR 24 HB2 0.04 -0.03 -0.06 -0.04 3.06 2.96 1mm5A9 TYR 24 HB3 0.16 0.01 0.19 -0.04 2.98 3.30 1mm5A9 TYR 24 HD2 0.03 0.00 -0.09 -0.04 7.15 7.05 1mm5A9 TYR 24 HE2 -0.23 -0.02 -0.06 -0.04 6.85 6.50 1mm5A9 ASP 25 H -0.15 0.35 0.27 -0.55 8.40 8.32 1mm5A9 ASP 25 HA 0.16 0.46 1.15 -0.75 4.63 5.65 1mm5A9 ASP 25 HB2 -0.05 0.22 0.15 -0.04 2.71 2.99 1mm5A9 ASP 25 HB3 0.09 -0.02 -0.09 -0.04 2.70 2.65 1mm5A9 LEU 26 H 0.24 0.43 0.34 -0.55 8.37 8.83 1mm5A9 LEU 26 HA 0.31 0.14 1.07 -0.75 4.35 5.11 1mm5A9 LEU 26 HB2 0.30 -0.06 0.23 -0.04 1.64 2.07 1mm5A9 LEU 26 HB3 0.25 0.07 0.03 -0.04 1.64 1.95 1mm5A9 LEU 26 HG 0.41 0.02 -0.03 -0.04 1.64 2.00 1mm5A9 LEU 26 HD13 0.48 0.02 -0.07 -0.04 0.93 1.32 1mm5A9 LEU 26 HD23 0.34 -0.00 -0.01 -0.04 0.89 1.17 1mm5A9 TYR 27 H 0.22 0.38 0.21 -0.55 8.29 8.55 1mm5A9 TYR 27 HA 0.16 0.28 0.93 -0.75 4.56 5.18 1mm5A9 TYR 27 HB2 0.27 -0.03 -0.17 -0.04 3.06 3.09 1mm5A9 TYR 27 HB3 0.05 -0.07 -0.06 -0.04 2.98 2.86 1mm5A9 TYR 27 HD2 0.05 -0.02 -0.16 -0.04 7.15 6.98 1mm5A9 TYR 27 HE2 -0.38 -0.02 -0.19 -0.04 6.85 6.22 1mm5A9 ILE 28 H -0.21 0.57 0.35 -0.55 8.25 8.41 1mm5A9 ILE 28 HA -0.17 0.11 0.74 -0.75 4.18 4.12 1mm5A9 ILE 28 HB -0.02 0.04 0.12 -0.04 1.89 1.99 1mm5A9 ILE 28 HG12 0.10 -0.02 -0.24 -0.04 1.49 1.29 1mm5A9 ILE 28 HG13 0.08 0.04 0.03 -0.04 1.21 1.32 1mm5A9 ILE 28 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1mm5A9 ILE 28 HD13 0.08 -0.03 -0.06 -0.04 0.88 0.83 1mm5A9 PRO 29 HA 0.57 0.08 0.42 -0.51 4.44 5.00 1mm5A9 PRO 29 HB2 0.10 0.02 -0.03 -0.04 2.28 2.32 1mm5A9 PRO 29 HB3 0.22 -0.00 0.11 -0.04 2.02 2.30 1mm5A9 PRO 29 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 1mm5A9 PRO 29 HG3 0.24 0.08 0.14 -0.04 2.03 2.45 1mm5A9 PRO 29 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 1mm5A9 PRO 29 HD3 -0.03 0.30 0.36 -0.04 3.65 4.23 1mm5A9 ALA 30 H -0.03 0.17 0.07 -0.55 8.40 8.06 1mm5A9 ALA 30 HA 0.05 0.19 0.77 -0.75 4.34 4.60 1mm5A9 ALA 30 HB3 0.03 -0.03 -0.28 -0.04 1.41 1.09 1mm5A9 ILE 31 H -0.16 0.21 0.17 -0.55 8.25 7.92 1mm5A9 ILE 31 HA -0.02 0.20 0.80 -0.75 4.18 4.40 1mm5A9 ILE 31 HB -0.03 -0.05 -0.01 -0.04 1.89 1.75 1mm5A9 ILE 31 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 1mm5A9 ILE 31 HG13 -0.01 0.33 -0.34 -0.04 1.21 1.15 1mm5A9 ILE 31 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.91 1mm5A9 ILE 31 HD13 -0.04 -0.00 -0.21 -0.04 0.88 0.58 1mm5A9 THR 32 H 0.00 0.26 0.16 -0.55 8.28 8.15 1mm5A9 THR 32 HA -0.32 0.13 0.75 -0.75 4.39 4.20 1mm5A9 THR 32 HB -0.10 0.01 0.07 -0.04 4.32 4.26 1mm5A9 THR 32 HG23 -0.54 0.01 -0.00 -0.04 1.22 0.64 1mm5A9 TRP 33 H -0.24 0.29 0.20 -0.55 7.97 7.67 1mm5A9 TRP 33 HA -0.09 0.17 1.02 -0.75 4.62 4.97 1mm5A9 TRP 33 HB2 -0.02 -0.05 -0.03 -0.04 3.23 3.09 1mm5A9 TRP 33 HB3 -0.14 0.01 0.02 -0.04 3.23 3.08 1mm5A9 TRP 33 HD1 -0.01 0.01 -0.00 -0.04 7.22 7.18 1mm5A9 TRP 33 HE1 -0.00 -0.00 0.03 -0.04 10.20 10.19 1mm5A9 TRP 33 HE3 -0.04 -0.05 -0.24 -0.04 7.59 7.22 1mm5A9 TRP 33 HZ2 -0.02 -0.01 0.02 -0.04 7.44 7.38 1mm5A9 TRP 33 HZ3 -0.04 -0.04 -0.05 -0.04 7.13 6.96 1mm5A9 TRP 33 HH2 -0.04 -0.03 0.01 -0.04 7.19 7.08 1mm5A9 HIS 34 H -0.46 0.20 0.17 -0.55 8.41 7.78 1mm5A9 HIS 34 HA -0.16 0.19 0.91 -0.75 4.63 4.81 1mm5A9 HIS 34 HB2 -0.20 0.03 0.01 -0.04 3.26 3.06 1mm5A9 HIS 34 HB3 -0.26 -0.01 0.02 -0.04 3.20 2.90 1mm5A9 HIS 34 HD2 -0.09 -0.11 -0.12 -0.04 6.97 6.61 1mm5A9 HIS 34 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 1mm5A9 ALA 35 H -0.51 0.22 0.09 -0.55 8.40 7.65 1mm5A9 ALA 35 HA -0.12 0.08 0.76 -0.75 4.34 4.30 1mm5A9 ALA 35 HB3 0.10 0.05 -0.01 -0.04 1.41 1.50 1mm5A9 ARG 36 H 0.01 0.07 0.06 -0.55 8.46 8.05 1mm5A9 ARG 36 HA -0.01 0.24 0.76 -0.75 4.34 4.57 1mm5A9 ARG 36 HB2 0.05 -0.05 -0.13 -0.04 1.90 1.73 1mm5A9 ARG 36 HB3 0.04 -0.12 0.00 -0.04 1.80 1.68 1mm5A9 ARG 36 HG2 -0.01 0.07 0.10 -0.04 1.67 1.78 1mm5A9 ARG 36 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.61 1mm5A9 ARG 36 HD2 0.04 -0.10 -0.05 -0.04 3.22 3.07 1mm5A9 ARG 36 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1mm5A9 PHE 37 H 0.11 0.04 0.15 -0.55 8.34 8.09 1mm5A9 PHE 37 HA -0.10 0.04 0.35 -0.75 4.62 4.16 1mm5A9 PHE 37 HB2 -0.07 -0.08 -0.31 -0.04 3.15 2.64 1mm5A9 PHE 37 HB3 -0.11 0.11 0.28 -0.04 3.06 3.30 1mm5A9 PHE 37 HD2 -0.11 -0.03 0.05 -0.04 7.28 7.16 1mm5A9 PHE 37 HE2 -0.07 0.01 0.00 -0.04 7.38 7.28 1mm5A9 PHE 37 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 1mm5A9 ALA 38 H -0.07 -0.05 -0.07 -0.55 8.40 7.67 1mm5A9 ALA 38 HA -0.16 0.23 0.61 -0.75 4.34 4.27 1mm5A9 ALA 38 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1mm5A9 TYR 39 H -0.00 0.16 0.08 -0.55 8.29 7.97 1mm5A9 TYR 39 HA -0.10 0.13 0.49 -0.75 4.56 4.32 1mm5A9 TYR 39 HB2 -0.03 -0.03 0.20 -0.04 3.06 3.16 1mm5A9 TYR 39 HB3 -0.04 0.05 0.08 -0.04 2.98 3.02 1mm5A9 TYR 39 HD2 -0.04 0.00 0.04 -0.04 7.15 7.12 1mm5A9 TYR 39 HE2 -0.01 0.01 0.01 -0.04 6.85 6.81 1mm5A9 ASP 40 H -0.07 0.38 0.25 -0.55 8.40 8.41 1mm5A9 ASP 40 HA 0.00 0.13 0.60 -0.75 4.63 4.61 1mm5A9 ASP 40 HB2 -0.06 0.13 0.06 -0.04 2.71 2.79 1mm5A9 ASP 40 HB3 -0.05 -0.22 0.00 -0.04 2.70 2.39 1mm5A9 LYS 41 H -0.01 0.10 0.16 -0.55 8.42 8.12 1mm5A9 LYS 41 HA -0.00 0.19 0.44 -0.75 4.32 4.19 1mm5A9 LYS 41 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.96 1mm5A9 LYS 41 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1mm5A9 LYS 41 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1mm5A9 LYS 41 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1mm5A9 LYS 41 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1mm5A9 LYS 41 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1mm5A9 LYS 41 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1mm5A9 LYS 41 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 1mm5A9 GLU 42 H -0.02 -0.01 0.01 -0.55 8.60 8.04 1mm5A9 GLU 42 HA -0.02 0.15 0.37 -0.75 4.29 4.04 1mm5A9 GLU 42 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 1mm5A9 GLU 42 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 1mm5A9 GLU 42 HG2 -0.03 -0.12 0.10 -0.04 2.34 2.25 1mm5A9 GLU 42 HG3 -0.04 -0.26 0.04 -0.04 2.34 2.04 1mm5A9 LYS 43 H -0.04 -0.07 -0.28 -0.55 8.42 7.47 1mm5A9 LYS 43 HA -0.08 -0.03 0.20 -0.75 4.32 3.66 1mm5A9 LYS 43 HB2 -0.03 0.15 -0.51 -0.04 1.87 1.43 1mm5A9 LYS 43 HB3 -0.04 0.06 0.19 -0.04 1.79 1.96 1mm5A9 LYS 43 HG2 -0.07 -0.00 0.02 -0.04 1.46 1.37 1mm5A9 LYS 43 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1mm5A9 LYS 43 HD2 -0.10 -0.00 0.05 -0.04 1.69 1.59 1mm5A9 LYS 43 HD3 -0.17 -0.03 0.00 -0.04 1.68 1.44 1mm5A9 LYS 43 HE2 -0.04 0.00 0.03 -0.04 2.99 2.93 1mm5A9 LYS 43 HE3 -0.05 0.02 0.08 -0.04 2.99 3.01 1mm5A9 THR 44 H -0.05 -0.20 -0.32 -0.55 8.28 7.16 1mm5A9 THR 44 HA -0.04 0.28 0.84 -0.75 4.39 4.72 1mm5A9 THR 44 HB -0.02 0.03 -0.18 -0.04 4.32 4.11 1mm5A9 THR 44 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 1mm5A9 ASP 45 H -0.05 -0.15 0.02 -0.55 8.40 7.66 1mm5A9 ASP 45 HA -0.07 -0.12 0.39 -0.75 4.63 4.07 1mm5A9 ASP 45 HB2 -0.09 -0.10 -0.32 -0.04 2.71 2.15 1mm5A9 ASP 45 HB3 -0.10 0.21 0.18 -0.04 2.70 2.95 1mm5A9 ARG 46 H -0.05 -0.03 0.06 -0.55 8.46 7.89 1mm5A9 ARG 46 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1mm5A9 ARG 46 HB2 -0.03 -0.05 0.04 -0.04 1.90 1.82 1mm5A9 ARG 46 HB3 0.01 0.08 -0.10 -0.04 1.80 1.75 1mm5A9 ARG 46 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1mm5A9 ARG 46 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.60 1mm5A9 ARG 46 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 1mm5A9 ARG 46 HD3 -0.00 0.06 0.00 -0.04 3.22 3.24 1mm5A9 TYR 47 H 0.12 0.04 0.13 -0.55 8.29 8.03 1mm5A9 TYR 47 HA -0.03 0.24 0.80 -0.75 4.56 4.81 1mm5A9 TYR 47 HB2 -0.01 0.00 0.14 -0.04 3.06 3.15 1mm5A9 TYR 47 HB3 -0.00 -0.06 0.14 -0.04 2.98 3.02 1mm5A9 TYR 47 HD2 -0.00 -0.00 -0.05 -0.04 7.15 7.06 1mm5A9 TYR 47 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1mm5A9 ASN 48 H 0.15 0.06 0.16 -0.55 8.53 8.35 1mm5A9 ASN 48 HA 0.10 0.23 0.90 -0.75 4.76 5.23 1mm5A9 ASN 48 HB2 0.06 -0.00 0.02 -0.04 2.88 2.92 1mm5A9 ASN 48 HB3 0.06 -0.02 0.04 -0.04 2.79 2.83 1mm5A9 ASN 48 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 1mm5A9 ASN 48 HD22 0.06 0.04 -0.05 -0.04 7.74 7.75 1mm5A9 GLU 49 H 0.06 0.26 0.05 -0.55 8.60 8.42 1mm5A9 GLU 49 HA 0.07 0.09 0.76 -0.75 4.29 4.45 1mm5A9 GLU 49 HB2 0.01 -0.01 -0.30 -0.04 2.09 1.75 1mm5A9 GLU 49 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 1mm5A9 GLU 49 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 1mm5A9 GLU 49 HG3 0.07 0.02 -0.12 -0.04 2.34 2.27 1mm5A9 ARG 50 H 0.13 0.15 -0.06 -0.55 8.46 8.13 1mm5A9 ARG 50 HA 0.17 0.24 0.85 -0.75 4.34 4.85 1mm5A9 ARG 50 HB2 0.17 -0.09 -0.01 -0.04 1.90 1.93 1mm5A9 ARG 50 HB3 0.24 0.04 0.07 -0.04 1.80 2.12 1mm5A9 ARG 50 HG2 0.11 0.14 0.01 -0.04 1.67 1.89 1mm5A9 ARG 50 HG3 0.10 -0.06 -0.10 -0.04 1.67 1.58 1mm5A9 ARG 50 HD2 0.11 0.08 -0.01 -0.04 3.22 3.35 1mm5A9 ARG 50 HD3 0.07 0.00 -0.05 -0.04 3.22 3.20 1mm5A9 PRO 51 HA 0.28 -0.01 0.44 -0.51 4.44 4.65 1mm5A9 PRO 51 HB2 0.56 0.13 -0.09 -0.04 2.28 2.84 1mm5A9 PRO 51 HB3 0.32 -0.03 0.05 -0.04 2.02 2.32 1mm5A9 PRO 51 HG2 0.38 0.08 -0.02 -0.04 2.03 2.42 1mm5A9 PRO 51 HG3 0.29 0.02 -0.02 -0.04 2.03 2.28 1mm5A9 PRO 51 HD2 0.22 0.16 0.11 -0.04 3.68 4.14 1mm5A9 PRO 51 HD3 0.19 0.06 -0.15 -0.04 3.65 3.70 1mm5A9 TRP 52 H 0.32 0.05 0.18 -0.55 7.97 7.97 1mm5A9 TRP 52 HA -0.12 0.05 0.51 -0.75 4.62 4.30 1mm5A9 TRP 52 HB2 -0.18 -0.05 0.23 -0.04 3.23 3.19 1mm5A9 TRP 52 HB3 -0.27 0.03 0.07 -0.04 3.23 3.02 1mm5A9 TRP 52 HD1 -0.06 -0.00 -0.07 -0.04 7.22 7.05 1mm5A9 TRP 52 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.10 1mm5A9 TRP 52 HE3 -0.02 -0.08 -0.31 -0.04 7.59 7.14 1mm5A9 TRP 52 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 1mm5A9 TRP 52 HZ3 0.01 0.09 -0.00 -0.04 7.13 7.19 1mm5A9 TRP 52 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1mm5A9 GLY 53 H -0.23 0.19 0.18 -0.55 8.43 8.03 1mm5A9 GLY 53 HA2 -0.18 0.03 0.63 -0.51 4.01 3.98 1mm5A9 GLY 53 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 1mm5A9 GLY 54 H -0.06 0.52 0.34 -0.55 8.43 8.68 1mm5A9 GLY 54 HA2 -0.05 0.11 0.48 -0.51 4.01 4.03 1mm5A9 GLY 54 HA3 -0.15 0.06 0.48 -0.51 4.01 3.89 1mm5A9 GLY 55 H -0.14 0.60 0.35 -0.55 8.43 8.70 1mm5A9 GLY 55 HA2 -0.64 0.01 0.41 -0.51 4.01 3.28 1mm5A9 GLY 55 HA3 -0.18 0.04 0.55 -0.51 4.01 3.91 1mm5A9 PHE 56 H -0.08 0.24 0.27 -0.55 8.34 8.22 1mm5A9 PHE 56 HA -0.02 0.09 1.06 -0.75 4.62 5.00 1mm5A9 PHE 56 HB2 -0.10 -0.07 0.04 -0.04 3.15 2.99 1mm5A9 PHE 56 HB3 -0.33 0.09 0.23 -0.04 3.06 3.00 1mm5A9 PHE 56 HD2 -0.03 0.00 0.05 -0.04 7.28 7.26 1mm5A9 PHE 56 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 1mm5A9 PHE 56 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.27 1mm5A9 GLY 57 H -0.04 0.64 0.38 -0.55 8.43 8.86 1mm5A9 GLY 57 HA2 -0.18 -0.09 0.81 -0.51 4.01 4.04 1mm5A9 GLY 57 HA3 -0.51 0.06 0.33 -0.51 4.01 3.38 1mm5A9 LEU 58 H -0.17 0.25 0.19 -0.55 8.37 8.09 1mm5A9 LEU 58 HA -0.12 0.23 1.02 -0.75 4.35 4.73 1mm5A9 LEU 58 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 1mm5A9 LEU 58 HB3 -0.09 -0.11 0.17 -0.04 1.64 1.58 1mm5A9 LEU 58 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 1mm5A9 LEU 58 HD13 0.01 0.02 0.14 -0.04 0.93 1.06 1mm5A9 LEU 58 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1mm5A9 SER 59 H -0.21 0.23 0.21 -0.55 8.46 8.14 1mm5A9 SER 59 HA -0.35 0.12 0.83 -0.75 4.49 4.34 1mm5A9 SER 59 HB2 -0.59 -0.01 -0.23 -0.04 3.95 3.09 1mm5A9 SER 59 HB3 -1.93 -0.01 -0.09 -0.04 3.93 1.86 1mm5A9 ARG 60 H -0.31 0.51 0.12 -0.55 8.46 8.24 1mm5A9 ARG 60 HA -0.10 0.14 0.99 -0.75 4.34 4.62 1mm5A9 ARG 60 HB2 -0.04 0.22 0.21 -0.04 1.90 2.25 1mm5A9 ARG 60 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 1mm5A9 ARG 60 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.58 1mm5A9 ARG 60 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.48 1mm5A9 ARG 60 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1mm5A9 ARG 60 HD3 0.00 0.07 0.05 -0.04 3.22 3.31 1mm5A9 TRP 61 H 0.15 0.18 0.20 -0.55 7.97 7.95 1mm5A9 TRP 61 HA 0.03 0.27 1.00 -0.75 4.62 5.17 1mm5A9 TRP 61 HB2 0.10 -0.00 0.05 -0.04 3.23 3.35 1mm5A9 TRP 61 HB3 -0.00 0.01 0.15 -0.04 3.23 3.34 1mm5A9 TRP 61 HD1 0.03 -0.12 -0.58 -0.04 7.22 6.50 1mm5A9 TRP 61 HE1 0.04 -0.03 -0.03 -0.04 10.20 10.14 1mm5A9 TRP 61 HE3 0.58 -0.01 -0.06 -0.04 7.59 8.06 1mm5A9 TRP 61 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.41 1mm5A9 TRP 61 HZ3 0.14 -0.01 -0.06 -0.04 7.13 7.16 1mm5A9 TRP 61 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 1mm5A9 ASP 62 H -0.27 0.81 0.36 -0.55 8.40 8.75 1mm5A9 ASP 62 HA 0.10 0.16 0.78 -0.75 4.63 4.92 1mm5A9 ASP 62 HB2 0.02 0.08 0.03 -0.04 2.71 2.80 1mm5A9 ASP 62 HB3 0.03 -0.14 -0.05 -0.04 2.70 2.49 1mm5A9 GLU 63 H 0.12 0.22 0.19 -0.55 8.60 8.58 1mm5A9 GLU 63 HA 0.24 0.12 0.38 -0.75 4.29 4.28 1mm5A9 GLU 63 HB2 0.09 0.06 0.17 -0.04 2.09 2.36 1mm5A9 GLU 63 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 1mm5A9 GLU 63 HG2 0.09 0.01 0.13 -0.04 2.34 2.53 1mm5A9 GLU 63 HG3 0.06 0.03 0.08 -0.04 2.34 2.47 1mm5A9 LYS 64 H 0.06 -0.03 -0.57 -0.55 8.42 7.33 1mm5A9 LYS 64 HA 0.06 0.20 0.66 -0.75 4.32 4.48 1mm5A9 LYS 64 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1mm5A9 LYS 64 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 1mm5A9 LYS 64 HG2 0.06 -0.00 0.04 -0.04 1.46 1.52 1mm5A9 LYS 64 HG3 0.05 0.06 0.08 -0.04 1.46 1.61 1mm5A9 LYS 64 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1mm5A9 LYS 64 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1mm5A9 LYS 64 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1mm5A9 LYS 64 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 1mm5A9 GLY 65 H 0.07 0.31 -0.59 -0.55 8.43 7.67 1mm5A9 GLY 65 HA2 -0.26 0.04 0.33 -0.51 4.01 3.61 1mm5A9 GLY 65 HA3 -0.07 0.03 0.40 -0.51 4.01 3.86 1mm5A9 ASN 66 H -0.28 0.17 0.02 -0.55 8.53 7.90 1mm5A9 ASN 66 HA -0.15 0.27 1.00 -0.75 4.76 5.12 1mm5A9 ASN 66 HB2 0.08 -0.12 -0.11 -0.04 2.88 2.68 1mm5A9 ASN 66 HB3 0.22 -0.03 -0.07 -0.04 2.79 2.87 1mm5A9 ASN 66 HD21 0.50 0.00 -0.05 -0.04 7.03 7.44 1mm5A9 ASN 66 HD22 0.24 -0.08 -0.10 -0.04 7.74 7.76 1mm5A9 TRP 67 H -0.01 0.33 0.21 -0.55 7.97 7.95 1mm5A9 TRP 67 HA -0.11 0.37 1.13 -0.75 4.62 5.25 1mm5A9 TRP 67 HB2 -0.26 0.09 0.12 -0.04 3.23 3.15 1mm5A9 TRP 67 HB3 -0.11 -0.09 0.21 -0.04 3.23 3.20 1mm5A9 TRP 67 HD1 -0.61 0.05 -0.13 -0.04 7.22 6.49 1mm5A9 TRP 67 HE1 0.39 -0.02 -0.11 -0.04 10.20 10.41 1mm5A9 TRP 67 HE3 -0.09 -0.02 -0.13 -0.04 7.59 7.31 1mm5A9 TRP 67 HZ2 -0.55 0.00 -0.11 -0.04 7.44 6.74 1mm5A9 TRP 67 HZ3 -0.12 -0.00 -0.17 -0.04 7.13 6.79 1mm5A9 TRP 67 HH2 -0.32 -0.01 -0.12 -0.04 7.19 6.70 1mm5A9 HIS 68 H 0.09 0.34 0.15 -0.55 8.41 8.44 1mm5A9 HIS 68 HA 0.23 0.50 1.17 -0.75 4.63 5.77 1mm5A9 HIS 68 HB2 0.32 -0.08 -0.07 -0.04 3.26 3.39 1mm5A9 HIS 68 HB3 0.10 -0.02 0.00 -0.04 3.20 3.23 1mm5A9 HIS 68 HD2 0.42 0.12 -0.46 -0.04 6.97 7.00 1mm5A9 HIS 68 HE1 -0.24 -0.01 -0.03 -0.04 7.75 7.42 1mm5A9 GLY 69 H -0.16 0.38 0.35 -0.55 8.43 8.45 1mm5A9 GLY 69 HA2 -0.12 0.02 0.51 -0.51 4.01 3.91 1mm5A9 GLY 69 HA3 -0.17 0.17 0.60 -0.51 4.01 4.11 1mm5A9 LEU 70 H -0.12 0.13 0.28 -0.55 8.37 8.11 1mm5A9 LEU 70 HA -0.18 0.36 0.97 -0.75 4.35 4.75 1mm5A9 LEU 70 HB2 -0.11 -0.03 0.14 -0.04 1.64 1.59 1mm5A9 LEU 70 HB3 -0.14 -0.00 0.09 -0.04 1.64 1.54 1mm5A9 LEU 70 HG -0.09 -0.06 0.15 -0.04 1.64 1.59 1mm5A9 LEU 70 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1mm5A9 LEU 70 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.84 1mm5A9 TYR 71 H -0.05 0.15 0.36 -0.55 8.29 8.20 1mm5A9 TYR 71 HA -0.10 0.09 1.02 -0.75 4.56 4.81 1mm5A9 TYR 71 HB2 -0.13 0.04 -0.21 -0.04 3.06 2.72 1mm5A9 TYR 71 HB3 -0.17 -0.06 -0.06 -0.04 2.98 2.65 1mm5A9 TYR 71 HD2 -0.17 0.06 -0.20 -0.04 7.15 6.81 1mm5A9 TYR 71 HE2 -0.33 -0.00 -0.22 -0.04 6.85 6.25 1mm5A9 ALA 72 H 0.08 0.40 0.42 -0.55 8.40 8.76 1mm5A9 ALA 72 HA 0.05 0.44 1.13 -0.75 4.34 5.21 1mm5A9 ALA 72 HB3 0.09 -0.02 0.12 -0.04 1.41 1.56 1mm5A9 MET 73 H 0.04 0.34 0.32 -0.55 8.47 8.62 1mm5A9 MET 73 HA 0.03 0.09 0.64 -0.75 4.52 4.52 1mm5A9 MET 73 HB2 -0.15 -0.00 -0.39 -0.04 2.15 1.56 1mm5A9 MET 73 HB3 -0.05 -0.01 -0.07 -0.04 2.03 1.86 1mm5A9 MET 73 HG2 0.13 0.02 -0.14 -0.04 2.63 2.60 1mm5A9 MET 73 HG3 -0.12 -0.01 -0.21 -0.04 2.56 2.18 1mm5A9 MET 73 HE3 0.06 -0.01 -0.32 -0.04 2.10 1.80 1mm5A9 ALA 74 H 0.05 0.52 0.20 -0.55 8.40 8.62 1mm5A9 ALA 74 HA 0.23 0.45 0.99 -0.75 4.34 5.26 1mm5A9 ALA 74 HB3 0.33 -0.01 -0.03 -0.04 1.41 1.65 1mm5A9 PHE 75 H 0.31 0.38 0.20 -0.55 8.34 8.68 1mm5A9 PHE 75 HA 0.12 0.14 1.03 -0.75 4.62 5.15 1mm5A9 PHE 75 HB2 0.07 0.01 0.02 -0.04 3.15 3.20 1mm5A9 PHE 75 HB3 0.08 -0.06 0.22 -0.04 3.06 3.26 1mm5A9 PHE 75 HD2 0.11 -0.09 -0.20 -0.04 7.28 7.06 1mm5A9 PHE 75 HE2 0.14 -0.11 -0.16 -0.04 7.38 7.20 1mm5A9 PHE 75 HZ 0.14 -0.16 -0.05 -0.04 7.32 7.20 1mm5A9 LYS 76 H -0.12 0.20 0.06 -0.55 8.42 8.00 1mm5A9 LYS 76 HA 0.24 0.16 0.74 -0.75 4.32 4.71 1mm5A9 LYS 76 HB2 0.09 -0.03 0.02 -0.04 1.87 1.90 1mm5A9 LYS 76 HB3 0.14 0.10 -0.13 -0.04 1.79 1.85 1mm5A9 LYS 76 HG2 0.17 0.03 -0.11 -0.04 1.46 1.51 1mm5A9 LYS 76 HG3 0.13 -0.06 -0.20 -0.04 1.46 1.29 1mm5A9 LYS 76 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 1mm5A9 LYS 76 HD3 0.05 0.03 -0.08 -0.04 1.68 1.65 1mm5A9 LYS 76 HE2 -0.32 -0.04 -0.07 -0.04 2.99 2.52 1mm5A9 LYS 76 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 1mm5A9 ASP 77 H 0.19 0.28 -0.04 -0.55 8.40 8.29 1mm5A9 ASP 77 HA 0.15 0.19 0.87 -0.75 4.63 5.08 1mm5A9 ASP 77 HB2 0.24 0.20 0.00 -0.04 2.71 3.11 1mm5A9 ASP 77 HB3 0.18 -0.24 0.01 -0.04 2.70 2.61 1mm5A9 SER 78 H 0.08 0.13 0.16 -0.55 8.46 8.29 1mm5A9 SER 78 HA 0.02 0.13 0.38 -0.75 4.49 4.27 1mm5A9 SER 78 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.01 1mm5A9 SER 78 HB3 0.06 -0.01 0.02 -0.04 3.93 3.96 1mm5A9 TRP 79 H 0.25 -0.22 -0.40 -0.55 7.97 7.05 1mm5A9 TRP 79 HA 0.02 0.21 0.74 -0.75 4.62 4.84 1mm5A9 TRP 79 HB2 0.01 -0.02 -0.22 -0.04 3.23 2.96 1mm5A9 TRP 79 HB3 0.02 -0.07 -0.01 -0.04 3.23 3.14 1mm5A9 TRP 79 HD1 0.02 -0.04 -0.07 -0.04 7.22 7.09 1mm5A9 TRP 79 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 1mm5A9 TRP 79 HE3 0.00 0.29 0.27 -0.04 7.59 8.11 1mm5A9 TRP 79 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1mm5A9 TRP 79 HZ3 0.01 0.00 0.06 -0.04 7.13 7.15 1mm5A9 TRP 79 HH2 0.01 -0.02 0.02 -0.04 7.19 7.16 1mm5A9 ASN 80 H 0.22 -0.16 0.07 -0.55 8.53 8.10 1mm5A9 ASN 80 HA 0.01 0.07 0.35 -0.75 4.76 4.44 1mm5A9 ASN 80 HB2 0.15 -0.12 0.16 -0.04 2.88 3.03 1mm5A9 ASN 80 HB3 0.11 0.15 0.18 -0.04 2.79 3.18 1mm5A9 ASN 80 HD21 0.03 -0.02 0.13 -0.04 7.03 7.14 1mm5A9 ASN 80 HD22 0.05 0.02 0.04 -0.04 7.74 7.82 1mm5A9 LYS 81 H 0.05 0.04 0.15 -0.55 8.42 8.10 1mm5A9 LYS 81 HA 0.13 0.23 0.76 -0.75 4.32 4.69 1mm5A9 LYS 81 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1mm5A9 LYS 81 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 1mm5A9 LYS 81 HG2 0.10 0.00 0.09 -0.04 1.46 1.62 1mm5A9 LYS 81 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.42 1mm5A9 LYS 81 HD2 -0.04 0.03 0.03 -0.04 1.69 1.68 1mm5A9 LYS 81 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1mm5A9 LYS 81 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1mm5A9 LYS 81 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1mm5A9 TRP 82 H 0.32 0.13 0.18 -0.55 7.97 8.05 1mm5A9 TRP 82 HA 0.10 0.49 0.98 -0.75 4.62 5.44 1mm5A9 TRP 82 HB2 0.05 -0.03 -0.17 -0.04 3.23 3.04 1mm5A9 TRP 82 HB3 0.04 -0.01 -0.07 -0.04 3.23 3.14 1mm5A9 TRP 82 HD1 0.00 -0.04 0.11 -0.04 7.22 7.26 1mm5A9 TRP 82 HE1 0.00 0.00 0.02 -0.04 10.20 10.19 1mm5A9 TRP 82 HE3 0.03 -0.02 -0.27 -0.04 7.59 7.29 1mm5A9 TRP 82 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 1mm5A9 TRP 82 HZ3 0.02 -0.03 -0.06 -0.04 7.13 7.02 1mm5A9 TRP 82 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 1mm5A9 GLU 83 H 0.24 0.32 0.22 -0.55 8.60 8.83 1mm5A9 GLU 83 HA -0.29 0.22 1.01 -0.75 4.29 4.47 1mm5A9 GLU 83 HB2 0.06 -0.05 0.22 -0.04 2.09 2.27 1mm5A9 GLU 83 HB3 -0.04 0.16 0.12 -0.04 1.99 2.19 1mm5A9 GLU 83 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 1mm5A9 GLU 83 HG3 -0.12 0.07 0.03 -0.04 2.34 2.28 1mm5A9 PRO 84 HA 0.16 0.09 0.55 -0.51 4.44 4.74 1mm5A9 PRO 84 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1mm5A9 PRO 84 HB3 0.13 -0.00 0.07 -0.04 2.02 2.18 1mm5A9 PRO 84 HG2 -0.22 -0.02 0.07 -0.04 2.03 1.82 1mm5A9 PRO 84 HG3 -0.54 0.03 0.06 -0.04 2.03 1.54 1mm5A9 PRO 84 HD2 -0.40 0.12 0.27 -0.04 3.68 3.62 1mm5A9 PRO 84 HD3 -1.21 0.20 0.10 -0.04 3.65 2.70 1mm5A9 ILE 85 H 0.05 0.09 0.30 -0.55 8.25 8.14 1mm5A9 ILE 85 HA -0.04 -0.02 0.93 -0.75 4.18 4.29 1mm5A9 ILE 85 HB -0.05 -0.09 0.14 -0.04 1.89 1.85 1mm5A9 ILE 85 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.31 1mm5A9 ILE 85 HG13 0.00 0.22 -0.47 -0.04 1.21 0.92 1mm5A9 ILE 85 HG23 -0.10 -0.00 -0.10 -0.04 0.93 0.68 1mm5A9 ILE 85 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.61 1mm5A9 ALA 86 H -0.06 0.41 0.28 -0.55 8.40 8.48 1mm5A9 ALA 86 HA -0.06 0.43 1.07 -0.75 4.34 5.03 1mm5A9 ALA 86 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 1mm5A9 GLY 87 H -0.09 0.26 0.34 -0.55 8.43 8.40 1mm5A9 GLY 87 HA2 -0.23 0.03 0.94 -0.51 4.01 4.24 1mm5A9 GLY 87 HA3 -0.08 0.06 0.18 -0.51 4.01 3.66 1mm5A9 TYR 88 H 0.07 0.50 0.36 -0.55 8.29 8.67 1mm5A9 TYR 88 HA -0.11 0.35 1.02 -0.75 4.56 5.07 1mm5A9 TYR 88 HB2 0.11 0.11 0.31 -0.04 3.06 3.55 1mm5A9 TYR 88 HB3 -0.18 -0.03 0.08 -0.04 2.98 2.81 1mm5A9 TYR 88 HD2 -0.11 0.08 0.06 -0.04 7.15 7.14 1mm5A9 TYR 88 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1mm5A9 GLY 89 H 0.04 0.70 0.30 -0.55 8.43 8.93 1mm5A9 GLY 89 HA2 0.29 0.16 0.91 -0.51 4.01 4.86 1mm5A9 GLY 89 HA3 0.24 0.02 0.24 -0.51 4.01 3.99 1mm5A9 TRP 90 H 0.49 0.58 0.33 -0.55 7.97 8.82 1mm5A9 TRP 90 HA 0.33 0.25 1.04 -0.75 4.62 5.48 1mm5A9 TRP 90 HB2 0.15 -0.01 0.05 -0.04 3.23 3.38 1mm5A9 TRP 90 HB3 0.15 -0.04 0.22 -0.04 3.23 3.52 1mm5A9 TRP 90 HD1 -0.05 0.02 -0.11 -0.04 7.22 7.04 1mm5A9 TRP 90 HE1 -0.09 -0.05 -0.08 -0.04 10.20 9.93 1mm5A9 TRP 90 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.51 1mm5A9 TRP 90 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.32 1mm5A9 TRP 90 HZ3 -0.06 -0.01 -0.04 -0.04 7.13 6.98 1mm5A9 TRP 90 HH2 -0.04 0.00 -0.04 -0.04 7.19 7.08 1mm5A9 GLU 91 H 0.09 0.79 0.35 -0.55 8.60 9.29 1mm5A9 GLU 91 HA -0.12 0.23 1.13 -0.75 4.29 4.77 1mm5A9 GLU 91 HB2 0.18 -0.00 -0.12 -0.04 2.09 2.10 1mm5A9 GLU 91 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 1mm5A9 GLU 91 HG2 -0.11 0.08 -0.13 -0.04 2.34 2.14 1mm5A9 GLU 91 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.15 1mm5A9 SER 92 H -0.28 0.72 0.28 -0.55 8.46 8.63 1mm5A9 SER 92 HA -0.34 0.15 1.02 -0.75 4.49 4.56 1mm5A9 SER 92 HB2 -0.22 -0.15 0.25 -0.04 3.95 3.79 1mm5A9 SER 92 HB3 -0.25 0.10 0.10 -0.04 3.93 3.84 1mm5A9 THR 93 H -0.25 0.20 0.10 -0.55 8.28 7.79 1mm5A9 THR 93 HA -0.13 0.03 0.40 -0.75 4.39 3.94 1mm5A9 THR 93 HB -0.25 0.03 -0.02 -0.04 4.32 4.04 1mm5A9 THR 93 HG23 -0.35 0.00 -0.08 -0.04 1.22 0.75 1mm5A9 TRP 94 H 0.09 0.23 0.19 -0.55 7.97 7.93 1mm5A9 TRP 94 HA -0.06 0.08 0.81 -0.75 4.62 4.69 1mm5A9 TRP 94 HB2 -0.08 -0.03 0.07 -0.04 3.23 3.14 1mm5A9 TRP 94 HB3 -0.04 -0.01 0.05 -0.04 3.23 3.18 1mm5A9 TRP 94 HD1 -0.10 0.08 -0.11 -0.04 7.22 7.05 1mm5A9 TRP 94 HE1 -0.04 -0.03 0.03 -0.04 10.20 10.12 1mm5A9 TRP 94 HE3 -0.02 -0.01 -0.19 -0.04 7.59 7.33 1mm5A9 TRP 94 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.37 1mm5A9 TRP 94 HZ3 -0.01 -0.07 -0.06 -0.04 7.13 6.95 1mm5A9 TRP 94 HH2 -0.01 -0.04 -0.00 -0.04 7.19 7.09 1mm5A9 ARG 95 H -0.30 0.20 0.20 -0.55 8.46 8.01 1mm5A9 ARG 95 HA 0.11 0.24 1.06 -0.75 4.34 4.99 1mm5A9 ARG 95 HB2 0.02 -0.08 0.10 -0.04 1.90 1.89 1mm5A9 ARG 95 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 1mm5A9 ARG 95 HG2 -0.22 0.00 0.23 -0.04 1.67 1.65 1mm5A9 ARG 95 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.58 1mm5A9 ARG 95 HD2 -0.15 -0.06 -0.05 -0.04 3.22 2.92 1mm5A9 ARG 95 HD3 -0.15 0.00 0.02 -0.04 3.22 3.05 1mm5A9 PRO 96 HA 0.16 0.11 0.35 -0.51 4.44 4.55 1mm5A9 PRO 96 HB2 0.05 -0.17 0.11 -0.04 2.28 2.23 1mm5A9 PRO 96 HB3 0.07 0.04 0.19 -0.04 2.02 2.28 1mm5A9 PRO 96 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1mm5A9 PRO 96 HG3 0.09 0.09 0.08 -0.04 2.03 2.24 1mm5A9 PRO 96 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 1mm5A9 PRO 96 HD3 0.12 0.28 0.24 -0.04 3.65 4.26 1mm5A9 LEU 97 H 0.05 0.10 0.19 -0.55 8.37 8.16 1mm5A9 LEU 97 HA -0.01 0.24 0.66 -0.75 4.35 4.49 1mm5A9 LEU 97 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 1mm5A9 LEU 97 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 1mm5A9 LEU 97 HG 0.01 0.04 -0.08 -0.04 1.64 1.56 1mm5A9 LEU 97 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1mm5A9 LEU 97 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1mm5A9 ALA 98 H 0.02 -0.03 0.00 -0.55 8.40 7.85 1mm5A9 ALA 98 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1mm5A9 ALA 98 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1mm5A9 ASP 99 H 0.02 -0.06 -0.70 -0.55 8.40 7.12 1mm5A9 ASP 99 HA 0.01 0.01 0.25 -0.75 4.63 4.15 1mm5A9 ASP 99 HB2 -0.00 0.11 -0.36 -0.04 2.71 2.41 1mm5A9 ASP 99 HB3 0.01 0.06 0.16 -0.04 2.70 2.88 1mm5A9 GLU 100 H 0.04 0.30 0.12 -0.55 8.60 8.51 1mm5A9 GLU 100 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1mm5A9 GLU 100 HB2 0.20 -0.18 0.18 -0.04 2.09 2.25 1mm5A9 GLU 100 HB3 0.12 0.29 -0.11 -0.04 1.99 2.25 1mm5A9 GLU 100 HG2 0.20 0.10 -0.18 -0.04 2.34 2.42 1mm5A9 GLU 100 HG3 0.42 -0.01 -0.05 -0.04 2.34 2.66 1mm5A9 ASN 101 H -0.02 0.15 0.14 -0.55 8.53 8.26 1mm5A9 ASN 101 HA -0.38 0.15 0.46 -0.75 4.76 4.23 1mm5A9 ASN 101 HB2 -0.85 -0.00 0.14 -0.04 2.88 2.13 1mm5A9 ASN 101 HB3 -1.43 -0.09 0.03 -0.04 2.79 1.25 1mm5A9 ASN 101 HD21 -0.15 -0.05 0.03 -0.04 7.03 6.81 1mm5A9 ASN 101 HD22 -0.13 0.04 -0.00 -0.04 7.74 7.61 1mm5A9 PHE 102 H 0.17 -0.05 -0.21 -0.55 8.34 7.69 1mm5A9 PHE 102 HA 0.10 0.15 0.54 -0.75 4.62 4.66 1mm5A9 PHE 102 HB2 0.09 -0.10 0.09 -0.04 3.15 3.18 1mm5A9 PHE 102 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 1mm5A9 PHE 102 HD2 0.09 0.09 0.06 -0.04 7.28 7.47 1mm5A9 PHE 102 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.25 1mm5A9 PHE 102 HZ -0.15 -0.01 -0.02 -0.04 7.32 7.10 1mm5A9 HIS 103 H -0.06 0.23 0.24 -0.55 8.41 8.28 1mm5A9 HIS 103 HA 0.00 0.17 0.84 -0.75 4.63 4.89 1mm5A9 HIS 103 HB2 -0.12 -0.08 0.05 -0.04 3.26 3.08 1mm5A9 HIS 103 HB3 -0.14 -0.03 -0.07 -0.04 3.20 2.92 1mm5A9 HIS 103 HD2 -0.07 0.02 -0.15 -0.04 6.97 6.73 1mm5A9 HIS 103 HE1 -0.16 -0.04 0.03 -0.04 7.75 7.54 1mm5A9 LEU 104 H 0.12 0.50 0.34 -0.55 8.37 8.79 1mm5A9 LEU 104 HA -0.00 0.41 1.07 -0.75 4.35 5.08 1mm5A9 LEU 104 HB2 0.07 -0.07 -0.12 -0.04 1.64 1.48 1mm5A9 LEU 104 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 1mm5A9 LEU 104 HG -0.02 0.10 0.23 -0.04 1.64 1.91 1mm5A9 LEU 104 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1mm5A9 LEU 104 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1mm5A9 GLY 105 H -0.03 0.55 0.35 -0.55 8.43 8.76 1mm5A9 GLY 105 HA2 -0.02 0.04 0.53 -0.51 4.01 4.05 1mm5A9 GLY 105 HA3 -0.01 0.33 0.57 -0.51 4.01 4.39 1mm5A9 LEU 106 H -0.10 0.35 0.34 -0.55 8.37 8.41 1mm5A9 LEU 106 HA -0.01 0.19 1.12 -0.75 4.35 4.89 1mm5A9 LEU 106 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.62 1mm5A9 LEU 106 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 1mm5A9 LEU 106 HG 0.08 0.07 0.20 -0.04 1.64 1.94 1mm5A9 LEU 106 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1mm5A9 LEU 106 HD23 0.30 0.02 -0.04 -0.04 0.89 1.13 1mm5A9 GLY 107 H 0.06 0.57 0.43 -0.55 8.43 8.93 1mm5A9 GLY 107 HA2 0.06 0.25 0.95 -0.51 4.01 4.76 1mm5A9 GLY 107 HA3 0.06 -0.05 0.16 -0.51 4.01 3.67 1mm5A9 PHE 108 H 0.32 0.69 0.30 -0.55 8.34 9.09 1mm5A9 PHE 108 HA 0.10 0.15 1.04 -0.75 4.62 5.15 1mm5A9 PHE 108 HB2 0.29 -0.01 0.05 -0.04 3.15 3.45 1mm5A9 PHE 108 HB3 0.22 -0.01 -0.02 -0.04 3.06 3.21 1mm5A9 PHE 108 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.20 1mm5A9 PHE 108 HE2 0.07 0.01 -0.04 -0.04 7.38 7.37 1mm5A9 PHE 108 HZ 0.06 0.01 0.00 -0.04 7.32 7.35 1mm5A9 THR 109 H 0.01 0.45 0.14 -0.55 8.28 8.33 1mm5A9 THR 109 HA 0.17 0.18 0.93 -0.75 4.39 4.92 1mm5A9 THR 109 HB -0.07 -0.01 -0.11 -0.04 4.32 4.08 1mm5A9 THR 109 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.91 1mm5A9 ALA 110 H 0.21 0.59 0.25 -0.55 8.40 8.90 1mm5A9 ALA 110 HA 0.10 0.44 1.13 -0.75 4.34 5.26 1mm5A9 ALA 110 HB3 0.16 -0.02 0.04 -0.04 1.41 1.55 1mm5A9 GLY 111 H 0.05 0.56 0.35 -0.55 8.43 8.83 1mm5A9 GLY 111 HA2 0.14 0.07 0.53 -0.51 4.01 4.25 1mm5A9 GLY 111 HA3 -0.00 -0.07 0.61 -0.51 4.01 4.04 1mm5A9 VAL 112 H -0.05 0.41 0.40 -0.55 8.24 8.44 1mm5A9 VAL 112 HA -0.03 0.16 0.80 -0.75 4.13 4.32 1mm5A9 VAL 112 HB -0.03 -0.06 0.00 -0.04 2.12 2.00 1mm5A9 VAL 112 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 1mm5A9 VAL 112 HG23 -0.04 0.05 0.10 -0.04 0.95 1.02 1mm5A9 THR 113 H -0.04 0.18 0.11 -0.55 8.28 7.98 1mm5A9 THR 113 HA -0.06 0.08 1.04 -0.75 4.39 4.70 1mm5A9 THR 113 HB -0.06 0.08 0.01 -0.04 4.32 4.31 1mm5A9 THR 113 HG23 -0.07 0.02 -0.23 -0.04 1.22 0.90 1mm5A9 ALA 114 H -0.06 0.41 0.27 -0.55 8.40 8.47 1mm5A9 ALA 114 HA -0.06 0.03 0.66 -0.75 4.34 4.23 1mm5A9 ALA 114 HB3 -0.12 0.04 0.11 -0.04 1.41 1.41 1mm5A9 ARG 115 H -0.04 0.27 0.26 -0.55 8.46 8.39 1mm5A9 ARG 115 HA -0.06 0.17 0.79 -0.75 4.34 4.49 1mm5A9 ARG 115 HB2 -0.03 0.04 -0.06 -0.04 1.90 1.81 1mm5A9 ARG 115 HB3 -0.03 -0.06 -0.02 -0.04 1.80 1.65 1mm5A9 ARG 115 HG2 -0.05 0.00 -0.90 -0.04 1.67 0.68 1mm5A9 ARG 115 HG3 -0.04 0.01 -0.18 -0.04 1.67 1.42 1mm5A9 ARG 115 HD2 -0.05 0.01 0.04 -0.04 3.22 3.18 1mm5A9 ARG 115 HD3 -0.06 0.02 -0.10 -0.04 3.22 3.04 1mm5A9 ASP 116 H -0.03 0.16 0.05 -0.55 8.40 8.04 1mm5A9 ASP 116 HA 0.00 0.22 0.81 -0.75 4.63 4.90 1mm5A9 ASP 116 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.83 1mm5A9 ASP 116 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1mm5A9 ASN 117 H 0.05 0.42 -0.04 -0.55 8.53 8.41 1mm5A9 ASN 117 HA 0.06 0.14 0.64 -0.75 4.76 4.84 1mm5A9 ASN 117 HB2 0.04 0.01 -0.18 -0.04 2.88 2.72 1mm5A9 ASN 117 HB3 0.11 0.00 -0.05 -0.04 2.79 2.81 1mm5A9 ASN 117 HD21 0.01 0.00 -0.13 -0.04 7.03 6.88 1mm5A9 ASN 117 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 1mm5A9 TRP 118 H 0.13 0.18 0.07 -0.55 7.97 7.80 1mm5A9 TRP 118 HA -0.05 0.04 0.42 -0.75 4.62 4.28 1mm5A9 TRP 118 HB2 -0.06 0.02 -0.11 -0.04 3.23 3.04 1mm5A9 TRP 118 HB3 -0.10 0.04 0.31 -0.04 3.23 3.44 1mm5A9 TRP 118 HD1 -0.26 -0.16 -0.07 -0.04 7.22 6.69 1mm5A9 TRP 118 HE1 -0.15 0.00 -0.03 -0.04 10.20 9.98 1mm5A9 TRP 118 HE3 -0.04 -0.01 0.03 -0.04 7.59 7.52 1mm5A9 TRP 118 HZ2 -0.05 -0.00 0.00 -0.04 7.44 7.35 1mm5A9 TRP 118 HZ3 -0.03 0.00 0.01 -0.04 7.13 7.08 1mm5A9 TRP 118 HH2 -0.03 -0.00 0.01 -0.04 7.19 7.13 1mm5A9 ASN 119 H 0.25 0.59 0.32 -0.55 8.53 9.14 1mm5A9 ASN 119 HA 0.07 0.07 0.37 -0.75 4.76 4.51 1mm5A9 ASN 119 HB2 -0.08 0.07 -0.39 -0.04 2.88 2.44 1mm5A9 ASN 119 HB3 -0.07 -0.06 0.03 -0.04 2.79 2.64 1mm5A9 ASN 119 HD21 0.31 0.02 -0.08 -0.04 7.03 7.24 1mm5A9 ASN 119 HD22 0.15 -0.02 0.00 -0.04 7.74 7.83 1mm5A9 TYR 120 H -0.09 0.04 0.20 -0.55 8.29 7.90 1mm5A9 TYR 120 HA 0.04 0.17 0.53 -0.75 4.56 4.54 1mm5A9 TYR 120 HB2 0.02 -0.00 0.22 -0.04 3.06 3.26 1mm5A9 TYR 120 HB3 0.03 0.15 -0.03 -0.04 2.98 3.09 1mm5A9 TYR 120 HD2 0.05 0.02 -0.12 -0.04 7.15 7.05 1mm5A9 TYR 120 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 1mm5A9 ILE 121 H -0.02 0.03 0.26 -0.55 8.25 7.97 1mm5A9 ILE 121 HA -0.09 0.19 0.87 -0.75 4.18 4.39 1mm5A9 ILE 121 HB -0.28 0.12 0.12 -0.04 1.89 1.81 1mm5A9 ILE 121 HG12 -0.63 -0.09 0.07 -0.04 1.49 0.81 1mm5A9 ILE 121 HG13 -0.08 -0.02 0.19 -0.04 1.21 1.26 1mm5A9 ILE 121 HG23 -0.41 -0.03 0.02 -0.04 0.93 0.47 1mm5A9 ILE 121 HD13 -0.28 0.09 -0.12 -0.04 0.88 0.53 1mm5A9 PRO 122 HA -0.04 0.14 0.48 -0.51 4.44 4.52 1mm5A9 PRO 122 HB2 -0.04 -0.03 0.00 -0.04 2.28 2.17 1mm5A9 PRO 122 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1mm5A9 PRO 122 HG2 -0.06 0.03 0.06 -0.04 2.03 2.01 1mm5A9 PRO 122 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1mm5A9 PRO 122 HD2 -0.10 0.05 0.26 -0.04 3.68 3.85 1mm5A9 PRO 122 HD3 -0.02 0.19 0.26 -0.04 3.65 4.03 1mm5A9 LEU 123 H -0.05 0.24 0.23 -0.55 8.37 8.24 1mm5A9 LEU 123 HA -0.07 0.23 0.98 -0.75 4.35 4.74 1mm5A9 LEU 123 HB2 -0.04 0.05 0.08 -0.04 1.64 1.68 1mm5A9 LEU 123 HB3 -0.04 -0.02 0.16 -0.04 1.64 1.69 1mm5A9 LEU 123 HG -0.05 0.06 0.00 -0.04 1.64 1.61 1mm5A9 LEU 123 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1mm5A9 LEU 123 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1mm5A9 PRO 124 HA -0.01 0.23 0.57 -0.51 4.44 4.71 1mm5A9 PRO 124 HB2 -0.02 0.00 0.03 -0.04 2.28 2.24 1mm5A9 PRO 124 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1mm5A9 PRO 124 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1mm5A9 PRO 124 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 1mm5A9 PRO 124 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 1mm5A9 PRO 124 HD3 -0.07 0.18 -0.24 -0.04 3.65 3.48 1mm5A9 VAL 125 H -0.00 0.59 0.44 -0.55 8.24 8.71 1mm5A9 VAL 125 HA -0.01 0.15 0.86 -0.75 4.13 4.37 1mm5A9 VAL 125 HB -0.04 -0.02 -0.04 -0.04 2.12 1.98 1mm5A9 VAL 125 HG13 -0.04 0.08 -0.17 -0.04 0.97 0.79 1mm5A9 VAL 125 HG23 -0.05 -0.04 -0.17 -0.04 0.95 0.65 1mm5A9 LEU 126 H 0.00 0.22 0.11 -0.55 8.37 8.16 1mm5A9 LEU 126 HA 0.07 0.41 0.97 -0.75 4.35 5.04 1mm5A9 LEU 126 HB2 0.06 -0.03 0.06 -0.04 1.64 1.68 1mm5A9 LEU 126 HB3 0.16 -0.00 -0.01 -0.04 1.64 1.75 1mm5A9 LEU 126 HG 0.11 0.08 0.15 -0.04 1.64 1.94 1mm5A9 LEU 126 HD13 0.03 -0.06 -0.29 -0.04 0.93 0.57 1mm5A9 LEU 126 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 1mm5A9 LEU 127 H -0.02 0.52 0.21 -0.55 8.37 8.54 1mm5A9 LEU 127 HA -0.16 0.24 0.97 -0.75 4.35 4.66 1mm5A9 LEU 127 HB2 -0.08 -0.06 0.06 -0.04 1.64 1.52 1mm5A9 LEU 127 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 1mm5A9 LEU 127 HG -0.05 -0.12 -0.41 -0.04 1.64 1.01 1mm5A9 LEU 127 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1mm5A9 LEU 127 HD23 -0.06 0.09 0.07 -0.04 0.89 0.96 1mm5A9 PRO 128 HA -1.24 0.05 0.69 -0.51 4.44 3.43 1mm5A9 PRO 128 HB2 -0.45 0.03 0.08 -0.04 2.28 1.91 1mm5A9 PRO 128 HB3 -0.96 -0.01 0.16 -0.04 2.02 1.16 1mm5A9 PRO 128 HG2 -1.94 0.03 0.22 -0.04 2.03 0.30 1mm5A9 PRO 128 HG3 -0.36 0.01 0.14 -0.04 2.03 1.78 1mm5A9 PRO 128 HD2 -0.43 0.25 0.38 -0.04 3.68 3.84 1mm5A9 PRO 128 HD3 -0.26 0.12 0.16 -0.04 3.65 3.62 1mm5A9 LEU 129 H -0.28 0.61 0.53 -0.55 8.37 8.68 1mm5A9 LEU 129 HA 0.09 0.15 0.79 -0.75 4.35 4.62 1mm5A9 LEU 129 HB2 0.13 -0.07 -0.11 -0.04 1.64 1.55 1mm5A9 LEU 129 HB3 0.07 -0.01 -0.20 -0.04 1.64 1.46 1mm5A9 LEU 129 HG 0.01 0.10 -0.25 -0.04 1.64 1.46 1mm5A9 LEU 129 HD13 0.16 -0.02 -0.34 -0.04 0.93 0.68 1mm5A9 LEU 129 HD23 -0.05 -0.07 -0.35 -0.04 0.89 0.38 1mm5A9 ALA 130 H 0.11 0.40 0.36 -0.55 8.40 8.72 1mm5A9 ALA 130 HA 0.03 0.08 1.11 -0.75 4.34 4.80 1mm5A9 ALA 130 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1mm5A9 SER 131 H -0.02 0.29 -0.05 -0.55 8.46 8.14 1mm5A9 SER 131 HA -0.05 0.14 0.72 -0.75 4.49 4.53 1mm5A9 SER 131 HB2 -0.09 -0.05 -0.12 -0.04 3.95 3.65 1mm5A9 SER 131 HB3 -0.09 0.03 -0.16 -0.04 3.93 3.67 1mm5A9 VAL 132 H -0.34 0.54 0.29 -0.55 8.24 8.18 1mm5A9 VAL 132 HA -0.19 0.33 1.01 -0.75 4.13 4.53 1mm5A9 VAL 132 HB -0.84 0.03 0.12 -0.04 2.12 1.39 1mm5A9 VAL 132 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 1mm5A9 VAL 132 HG23 -0.06 0.04 -0.24 -0.04 0.95 0.64 1mm5A9 GLY 133 H -0.06 0.47 0.34 -0.55 8.43 8.63 1mm5A9 GLY 133 HA2 0.17 0.01 0.45 -0.51 4.01 4.12 1mm5A9 GLY 133 HA3 -0.07 0.16 0.62 -0.51 4.01 4.22 1mm5A9 TYR 134 H 0.05 0.75 0.20 -0.55 8.29 8.74 1mm5A9 TYR 134 HA -0.36 0.06 0.53 -0.75 4.56 4.03 1mm5A9 TYR 134 HB2 -0.71 0.10 -0.18 -0.04 3.06 2.23 1mm5A9 TYR 134 HB3 -0.29 -0.01 0.08 -0.04 2.98 2.72 1mm5A9 TYR 134 HD2 -0.90 0.02 -0.06 -0.04 7.15 6.17 1mm5A9 TYR 134 HE2 -0.24 -0.06 0.02 -0.04 6.85 6.52 1mm5A9 GLY 135 H -0.59 0.27 0.07 -0.55 8.43 7.63 1mm5A9 GLY 135 HA2 -0.26 0.04 0.37 -0.51 4.01 3.64 1mm5A9 GLY 135 HA3 -0.29 0.08 0.53 -0.51 4.01 3.82 1mm5A9 PRO 136 HA -0.20 0.12 0.60 -0.51 4.44 4.45 1mm5A9 PRO 136 HB2 -0.44 0.02 0.10 -0.04 2.28 1.91 1mm5A9 PRO 136 HB3 -0.17 0.04 0.15 -0.04 2.02 2.00 1mm5A9 PRO 136 HG2 -0.14 0.03 0.11 -0.04 2.03 1.99 1mm5A9 PRO 136 HG3 -0.08 0.01 0.12 -0.04 2.03 2.05 1mm5A9 PRO 136 HD2 -0.08 0.34 0.46 -0.04 3.68 4.37 1mm5A9 PRO 136 HD3 -0.10 0.04 0.28 -0.04 3.65 3.82 1mm5A9 VAL 137 H -0.12 0.36 -0.05 -0.55 8.24 7.88 1mm5A9 VAL 137 HA -0.22 0.16 0.80 -0.75 4.13 4.12 1mm5A9 VAL 137 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 1mm5A9 VAL 137 HG13 0.09 -0.02 0.18 -0.04 0.97 1.18 1mm5A9 VAL 137 HG23 0.12 -0.00 -0.06 -0.04 0.95 0.96 1mm5A9 THR 138 H -0.03 0.45 0.30 -0.55 8.28 8.46 1mm5A9 THR 138 HA -0.02 0.10 0.94 -0.75 4.39 4.65 1mm5A9 THR 138 HB 0.05 -0.00 0.07 -0.04 4.32 4.40 1mm5A9 THR 138 HG23 -0.07 -0.01 -0.20 -0.04 1.22 0.90 1mm5A9 PHE 139 H -0.29 0.69 0.36 -0.55 8.34 8.55 1mm5A9 PHE 139 HA 0.14 0.31 1.17 -0.75 4.62 5.49 1mm5A9 PHE 139 HB2 0.08 -0.04 0.05 -0.04 3.15 3.20 1mm5A9 PHE 139 HB3 0.07 -0.07 -0.04 -0.04 3.06 2.98 1mm5A9 PHE 139 HD2 0.05 -0.08 -0.12 -0.04 7.28 7.09 1mm5A9 PHE 139 HE2 0.06 -0.07 -0.09 -0.04 7.38 7.25 1mm5A9 PHE 139 HZ 0.08 -0.04 -0.11 -0.04 7.32 7.20 1mm5A9 GLN 140 H 0.31 0.49 0.33 -0.55 8.47 9.06 1mm5A9 GLN 140 HA 0.08 0.33 1.18 -0.75 4.36 5.19 1mm5A9 GLN 140 HB2 0.17 0.01 -0.13 -0.04 2.15 2.16 1mm5A9 GLN 140 HB3 0.12 -0.08 -0.16 -0.04 2.02 1.85 1mm5A9 GLN 140 HG2 0.42 0.03 0.09 -0.04 2.40 2.90 1mm5A9 GLN 140 HG3 0.39 -0.01 -0.22 -0.04 2.39 2.51 1mm5A9 GLN 140 HE21 0.24 0.00 -0.25 -0.04 6.97 6.92 1mm5A9 GLN 140 HE22 0.31 -0.01 -0.24 -0.04 7.69 7.71 1mm5A9 MET 141 H 0.15 0.33 0.33 -0.55 8.47 8.72 1mm5A9 MET 141 HA 0.15 0.28 1.08 -0.75 4.52 5.27 1mm5A9 MET 141 HB2 0.13 -0.03 0.13 -0.04 2.15 2.34 1mm5A9 MET 141 HB3 0.14 0.01 -0.04 -0.04 2.03 2.09 1mm5A9 MET 141 HG2 0.13 0.02 -0.18 -0.04 2.63 2.55 1mm5A9 MET 141 HG3 0.19 0.03 -0.11 -0.04 2.56 2.62 1mm5A9 MET 141 HE3 0.01 0.00 -0.08 -0.04 2.10 1.99 1mm5A9 THR 142 H 0.20 0.57 0.34 -0.55 8.28 8.85 1mm5A9 THR 142 HA 0.10 0.31 1.20 -0.75 4.39 5.25 1mm5A9 THR 142 HB 0.24 -0.04 -0.16 -0.04 4.32 4.32 1mm5A9 THR 142 HG23 0.47 -0.00 0.02 -0.04 1.22 1.66 1mm5A9 TYR 143 H -0.29 0.48 0.27 -0.55 8.29 8.19 1mm5A9 TYR 143 HA 0.18 0.23 1.10 -0.75 4.56 5.31 1mm5A9 TYR 143 HB2 0.10 -0.07 -0.13 -0.04 3.06 2.93 1mm5A9 TYR 143 HB3 0.11 -0.00 -0.11 -0.04 2.98 2.94 1mm5A9 TYR 143 HD2 0.05 -0.06 -0.14 -0.04 7.15 6.96 1mm5A9 TYR 143 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 1mm5A9 ILE 144 H 0.23 0.42 0.25 -0.55 8.25 8.60 1mm5A9 ILE 144 HA 0.03 0.27 0.95 -0.75 4.18 4.68 1mm5A9 ILE 144 HB 0.06 0.03 0.04 -0.04 1.89 1.98 1mm5A9 ILE 144 HG12 0.06 -0.08 -0.02 -0.04 1.49 1.41 1mm5A9 ILE 144 HG13 0.04 0.16 0.02 -0.04 1.21 1.39 1mm5A9 ILE 144 HG23 0.15 -0.04 0.21 -0.04 0.93 1.21 1mm5A9 ILE 144 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1mm5A9 PRO 145 HA 0.16 -0.16 0.44 -0.51 4.44 4.37 1mm5A9 PRO 145 HB2 0.12 0.07 -0.03 -0.04 2.28 2.39 1mm5A9 PRO 145 HB3 0.21 0.03 0.04 -0.04 2.02 2.25 1mm5A9 PRO 145 HG2 0.08 0.04 0.08 -0.04 2.03 2.19 1mm5A9 PRO 145 HG3 0.14 0.06 0.08 -0.04 2.03 2.27 1mm5A9 PRO 145 HD2 0.01 0.14 0.37 -0.04 3.68 4.16 1mm5A9 PRO 145 HD3 0.09 0.29 0.02 -0.04 3.65 4.00 1mm5A9 GLY 146 H 0.11 0.01 0.14 -0.55 8.43 8.14 1mm5A9 GLY 146 HA2 0.06 0.15 0.51 -0.51 4.01 4.21 1mm5A9 GLY 146 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 1mm5A9 THR 147 H 0.11 -0.12 0.21 -0.55 8.28 7.93 1mm5A9 THR 147 HA 0.07 0.26 0.93 -0.75 4.39 4.90 1mm5A9 THR 147 HB 0.09 0.02 -0.01 -0.04 4.32 4.38 1mm5A9 THR 147 HG23 0.05 0.06 -0.08 -0.04 1.22 1.21 1mm5A9 TYR 148 H 0.20 -0.08 0.13 -0.55 8.29 7.99 1mm5A9 TYR 148 HA 0.02 0.20 0.58 -0.75 4.56 4.62 1mm5A9 TYR 148 HB2 0.03 0.04 0.05 -0.04 3.06 3.14 1mm5A9 TYR 148 HB3 0.04 0.04 -0.10 -0.04 2.98 2.92 1mm5A9 TYR 148 HD2 0.01 0.10 0.01 -0.04 7.15 7.23 1mm5A9 TYR 148 HE2 0.00 0.05 0.03 -0.04 6.85 6.88 1mm5A9 ASN 149 H -0.87 0.13 0.17 -0.55 8.53 7.41 1mm5A9 ASN 149 HA -0.07 0.23 0.75 -0.75 4.76 4.92 1mm5A9 ASN 149 HB2 -0.45 -0.03 0.14 -0.04 2.88 2.50 1mm5A9 ASN 149 HB3 -0.18 0.05 -0.01 -0.04 2.79 2.61 1mm5A9 ASN 149 HD21 -0.21 -0.02 0.02 -0.04 7.03 6.77 1mm5A9 ASN 149 HD22 -0.10 0.03 -0.01 -0.04 7.74 7.62 1mm5A9 ASN 150 H -0.16 0.02 0.04 -0.55 8.53 7.89 1mm5A9 ASN 150 HA -0.11 0.22 0.72 -0.75 4.76 4.83 1mm5A9 ASN 150 HB2 -0.02 -0.06 0.06 -0.04 2.88 2.82 1mm5A9 ASN 150 HB3 0.17 0.08 0.09 -0.04 2.79 3.09 1mm5A9 ASN 150 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1mm5A9 ASN 150 HD22 -0.06 -0.01 -0.00 -0.04 7.74 7.63 1mm5A9 GLY 151 H 0.12 0.05 -0.82 -0.55 8.43 7.23 1mm5A9 GLY 151 HA2 0.20 -0.05 0.09 -0.51 4.01 3.75 1mm5A9 GLY 151 HA3 0.23 0.14 0.18 -0.51 4.01 4.05 1mm5A9 ASN 152 H 0.16 0.27 0.12 -0.55 8.53 8.53 1mm5A9 ASN 152 HA 0.08 0.19 0.90 -0.75 4.76 5.18 1mm5A9 ASN 152 HB2 0.09 0.09 0.17 -0.04 2.88 3.19 1mm5A9 ASN 152 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 1mm5A9 ASN 152 HD21 0.09 -0.10 0.04 -0.04 7.03 7.02 1mm5A9 ASN 152 HD22 0.10 0.05 0.03 -0.04 7.74 7.88 1mm5A9 VAL 153 H 0.15 0.09 0.25 -0.55 8.24 8.17 1mm5A9 VAL 153 HA -0.04 0.22 0.97 -0.75 4.13 4.54 1mm5A9 VAL 153 HB 0.21 -0.02 0.07 -0.04 2.12 2.34 1mm5A9 VAL 153 HG13 -0.13 0.06 0.06 -0.04 0.97 0.92 1mm5A9 VAL 153 HG23 0.00 0.04 -0.15 -0.04 0.95 0.80 1mm5A9 TYR 154 H -0.57 0.20 0.22 -0.55 8.29 7.60 1mm5A9 TYR 154 HA 0.20 0.32 1.11 -0.75 4.56 5.43 1mm5A9 TYR 154 HB2 0.04 0.01 -0.04 -0.04 3.06 3.02 1mm5A9 TYR 154 HB3 0.08 0.03 -0.08 -0.04 2.98 2.97 1mm5A9 TYR 154 HD2 -0.03 0.01 -0.15 -0.04 7.15 6.95 1mm5A9 TYR 154 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1mm5A9 PHE 155 H 0.30 0.63 0.34 -0.55 8.34 9.06 1mm5A9 PHE 155 HA -0.21 0.14 1.07 -0.75 4.62 4.87 1mm5A9 PHE 155 HB2 0.07 0.02 0.10 -0.04 3.15 3.30 1mm5A9 PHE 155 HB3 -0.54 0.08 0.01 -0.04 3.06 2.56 1mm5A9 PHE 155 HD2 -0.10 -0.00 -0.22 -0.04 7.28 6.91 1mm5A9 PHE 155 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 1mm5A9 PHE 155 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 1mm5A9 ALA 156 H -0.39 0.45 0.34 -0.55 8.40 8.26 1mm5A9 ALA 156 HA -0.15 0.22 0.87 -0.75 4.34 4.53 1mm5A9 ALA 156 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 1mm5A9 TRP 157 H 0.15 0.35 0.30 -0.55 7.97 8.22 1mm5A9 TRP 157 HA 0.03 0.08 0.74 -0.75 4.62 4.72 1mm5A9 TRP 157 HB2 0.27 -0.02 0.03 -0.04 3.23 3.47 1mm5A9 TRP 157 HB3 0.15 0.05 -0.04 -0.04 3.23 3.36 1mm5A9 TRP 157 HD1 0.20 -0.01 -0.21 -0.04 7.22 7.17 1mm5A9 TRP 157 HE1 0.15 -0.04 -0.15 -0.04 10.20 10.12 1mm5A9 TRP 157 HE3 -0.15 0.01 -0.01 -0.04 7.59 7.40 1mm5A9 TRP 157 HZ2 0.02 -0.04 -0.09 -0.04 7.44 7.29 1mm5A9 TRP 157 HZ3 0.05 -0.04 -0.00 -0.04 7.13 7.10 1mm5A9 TRP 157 HH2 0.18 -0.03 -0.05 -0.04 7.19 7.24 1mm5A9 MET 158 H 0.24 0.65 0.19 -0.55 8.47 9.00 1mm5A9 MET 158 HA 0.25 0.13 0.99 -0.75 4.52 5.13 1mm5A9 MET 158 HB2 0.14 0.19 0.13 -0.04 2.15 2.57 1mm5A9 MET 158 HB3 0.18 -0.04 0.03 -0.04 2.03 2.16 1mm5A9 MET 158 HG2 0.14 -0.07 -0.08 -0.04 2.63 2.58 1mm5A9 MET 158 HG3 0.11 0.10 0.10 -0.04 2.56 2.83 1mm5A9 MET 158 HE3 0.05 -0.01 0.02 -0.04 2.10 2.11 1mm5A9 ARG 159 H 0.20 0.52 0.40 -0.55 8.46 9.03 1mm5A9 ARG 159 HA 0.26 0.44 1.05 -0.75 4.34 5.33 1mm5A9 ARG 159 HB2 0.27 -0.03 -0.21 -0.04 1.90 1.89 1mm5A9 ARG 159 HB3 0.15 -0.07 -0.01 -0.04 1.80 1.83 1mm5A9 ARG 159 HG2 0.20 -0.05 -0.13 -0.04 1.67 1.65 1mm5A9 ARG 159 HG3 0.33 0.03 -0.17 -0.04 1.67 1.81 1mm5A9 ARG 159 HD2 0.20 -0.02 -0.21 -0.04 3.22 3.15 1mm5A9 ARG 159 HD3 0.16 -0.03 -0.21 -0.04 3.22 3.10 1mm5A9 PHE 160 H 0.30 0.35 0.31 -0.55 8.34 8.75 1mm5A9 PHE 160 HA 0.02 0.27 1.09 -0.75 4.62 5.25 1mm5A9 PHE 160 HB2 0.10 -0.00 0.12 -0.04 3.15 3.33 1mm5A9 PHE 160 HB3 0.10 -0.02 0.08 -0.04 3.06 3.17 1mm5A9 PHE 160 HD2 -0.24 0.03 -0.08 -0.04 7.28 6.95 1mm5A9 PHE 160 HE2 -0.16 -0.02 0.00 -0.04 7.38 7.16 1mm5A9 PHE 160 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 1mm5A9 GLN 161 H -0.19 0.34 0.27 -0.55 8.47 8.36 1mm5A9 GLN 161 HA 0.17 0.12 0.79 -0.75 4.36 4.68 1mm5A9 GLN 161 HB2 0.10 -0.01 -0.02 -0.04 2.15 2.18 1mm5A9 GLN 161 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 1mm5A9 GLN 161 HG2 -0.12 0.11 0.16 -0.04 2.40 2.51 1mm5A9 GLN 161 HG3 -0.15 -0.06 0.28 -0.04 2.39 2.43 1mm5A9 GLN 161 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 1mm5A9 GLN 161 HE22 0.03 -0.03 -0.09 -0.04 7.69 7.56 1mm5A9 PHE 162 H 0.34 0.42 0.34 -0.55 8.34 8.89 1mm5A9 PHE 162 HA 0.20 0.12 0.89 -0.75 4.62 5.07 1mm5A9 PHE 162 HB2 0.31 0.13 0.03 -0.04 3.15 3.58 1mm5A9 PHE 162 HB3 0.16 -0.06 -0.05 -0.04 3.06 3.08 1mm5A9 PHE 162 HD2 0.18 -0.02 0.02 -0.04 7.28 7.42 1mm5A9 PHE 162 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1mm5A9 PHE 162 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.29 1mm5A9 LEU 163 H 0.42 0.23 0.18 -0.55 8.37 8.65 1mm5A9 LEU 163 HA 0.18 0.21 1.05 -0.75 4.35 5.03 1mm5A9 LEU 163 HB2 0.20 -0.03 0.07 -0.04 1.64 1.85 1mm5A9 LEU 163 HB3 0.12 0.11 0.12 -0.04 1.64 1.95 1mm5A9 LEU 163 HG 0.36 0.08 -0.19 -0.04 1.64 1.85 1mm5A9 LEU 163 HD13 0.23 -0.03 -0.21 -0.04 0.93 0.89 1mm5A9 LEU 163 HD23 0.22 0.00 -0.02 -0.04 0.89 1.05 1mm5A9 GLU 164 H -0.00 0.20 0.20 -0.55 8.60 8.45 1mm5A9 GLU 164 HA -0.30 0.07 0.56 -0.75 4.29 3.86 1mm5A9 GLU 164 HB2 -0.15 -0.01 0.10 -0.04 2.09 1.98 1mm5A9 GLU 164 HB3 -0.14 0.04 0.07 -0.04 1.99 1.92 1mm5A9 GLU 164 HG2 -0.36 0.05 0.01 -0.04 2.34 2.01 1mm5A9 GLU 164 HG3 -0.35 -0.04 0.16 -0.04 2.34 2.08 1mm5A9 HIS 165 H -0.61 0.21 0.23 -0.55 8.41 7.69 1mm5A9 HIS 165 HA -0.26 0.10 0.45 -0.75 4.63 4.17 1mm5A9 HIS 165 HB2 -0.08 0.00 0.09 -0.04 3.26 3.23 1mm5A9 HIS 165 HB3 -0.07 0.17 -0.03 -0.04 3.20 3.22 1mm5A9 HIS 165 HD2 -0.34 -0.01 -0.47 -0.04 6.97 6.10 1mm5A9 HIS 165 HE1 0.02 0.05 -0.00 -0.04 7.75 7.78 1mm5A9 HIS 166 H 0.10 0.26 0.14 -0.55 8.41 8.37 1mm5A9 HIS 166 HA 0.06 0.10 0.95 -0.75 4.63 4.99 1mm5A9 HIS 166 HB2 0.04 0.02 0.10 -0.04 3.26 3.38 1mm5A9 HIS 166 HB3 0.05 -0.03 0.02 -0.04 3.20 3.20 1mm5A9 HIS 166 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.84 1mm5A9 HIS 166 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 1mm5A9 HIS 167 H 0.34 0.09 0.07 -0.55 8.41 8.36 1mm5A9 HIS 167 HA 0.26 -0.05 0.37 -0.75 4.63 4.46 1mm5A9 HIS 167 HB2 0.13 -0.03 -0.38 -0.04 3.26 2.93 1mm5A9 HIS 167 HB3 0.14 0.11 0.03 -0.04 3.20 3.44 1mm5A9 HIS 167 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 1mm5A9 HIS 167 HE1 0.03 0.01 0.03 -0.04 7.75 7.78 1mm5A9 HIS 168 H 0.38 0.07 0.11 -0.55 8.41 8.42 1mm5A9 HIS 168 HA 0.17 0.01 0.28 -0.75 4.63 4.34 1mm5A9 HIS 168 HB2 0.13 -0.05 -0.17 -0.04 3.26 3.13 1mm5A9 HIS 168 HB3 0.05 0.21 0.21 -0.04 3.20 3.63 1mm5A9 HIS 168 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 1mm5A9 HIS 168 HE1 -0.14 -0.01 -0.04 -0.04 7.75 7.52 1mm5A9 HIS 169 H 0.38 -0.01 -0.11 -0.55 8.41 8.13 1mm5A9 HIS 169 HA 0.27 0.11 0.28 -0.75 4.63 4.54 1mm5A9 HIS 169 HB2 0.06 -0.05 0.14 -0.04 3.26 3.37 1mm5A9 HIS 169 HB3 0.14 0.08 -0.01 -0.04 3.20 3.37 1mm5A9 HIS 169 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 1mm5A9 HIS 169 HE1 0.02 -0.15 0.01 -0.04 7.75 7.58 1mm5A9 HIS 170 H 0.06 0.25 0.19 -0.55 8.41 8.37 1mm5A9 HIS 170 HA 0.08 0.11 0.30 -0.75 4.63 4.37 1mm5A9 HIS 170 HB2 0.07 0.11 0.09 -0.04 3.26 3.49 1mm5A9 HIS 170 HB3 0.01 0.01 0.10 -0.04 3.20 3.27 1mm5A9 HIS 170 HD2 0.08 0.01 0.00 -0.04 6.97 7.02 1mm5A9 HIS 170 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74