============================================================================= 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 -28.970 -7.438 14.502 -99.200 -91.000 TRP6 6 1.020 -30.943 -6.275 15.072 -99.200 -91.000 PHE 10 1.000 -22.712 -12.863 14.531 -99.200 -91.000 TRP 18 1.040 -15.059 -19.206 9.334 -99.200 -91.000 TRP6 18 1.020 -14.407 -21.159 10.485 -99.200 -91.000 HIS 23 0.900 1.635 -11.643 5.440 -99.200 -91.000 TYR 24 0.840 2.931 -7.138 13.405 -99.200 -91.000 TYR 27 0.840 6.367 0.385 3.683 -99.200 -91.000 TRP 33 1.040 15.590 15.296 -6.133 -99.200 -91.000 TRP6 33 1.020 15.649 17.614 -6.568 -99.200 -91.000 HIS 34 0.900 18.571 17.371 1.699 -99.200 -91.000 PHE 37 1.000 12.651 27.987 -3.946 -99.200 -91.000 TYR 39 0.840 12.557 26.727 9.622 -99.200 -91.000 TYR 47 0.840 25.565 17.155 10.800 -99.200 -91.000 TRP 52 1.040 13.782 8.738 17.441 -99.200 -91.000 TRP6 52 1.020 15.113 10.322 18.576 -99.200 -91.000 PHE 56 1.000 5.286 -1.251 12.236 -99.200 -91.000 TRP 61 1.040 -7.359 -11.845 0.714 -99.200 -91.000 TRP6 61 1.020 -9.336 -12.974 0.097 -99.200 -91.000 TRP 67 1.040 -0.841 -8.319 -3.110 -99.200 -91.000 TRP6 67 1.020 1.029 -7.373 -2.025 -99.200 -91.000 HIS 68 0.900 -7.579 -3.016 -2.201 -99.200 -91.000 TYR 71 0.840 1.096 3.131 2.344 -99.200 -91.000 PHE 75 1.000 7.337 13.119 10.050 -99.200 -91.000 TRP 79 1.040 8.207 23.241 17.920 -99.200 -91.000 TRP6 79 1.020 8.159 23.818 20.207 -99.200 -91.000 TRP 82 1.040 0.224 12.413 19.443 -99.200 -91.000 TRP6 82 1.020 1.110 12.910 21.572 -99.200 -91.000 TYR 88 0.840 -8.909 2.874 1.247 -99.200 -91.000 TRP 90 1.040 -5.888 -1.807 -7.335 -99.200 -91.000 TRP6 90 1.020 -7.096 -0.850 -9.122 -99.200 -91.000 TRP 94 1.040 1.609 -9.800 -12.220 -99.200 -91.000 TRP6 94 1.020 1.457 -11.936 -13.211 -99.200 -91.000 PHE 102 1.000 13.989 -5.898 -9.324 -99.200 -91.000 HIS 103 0.900 9.796 -10.946 -5.036 -99.200 -91.000 PHE 108 1.000 -2.391 5.020 -9.691 -99.200 -91.000 TRP 118 1.040 -14.186 23.681 13.968 -99.200 -91.000 TRP6 118 1.020 -16.338 23.232 14.826 -99.200 -91.000 TYR 120 0.840 -9.815 11.751 14.982 -99.200 -91.000 TYR 134 0.840 16.845 -10.096 -6.653 -99.200 -91.000 PHE 139 1.000 16.053 -1.275 -1.473 -99.200 -91.000 TYR 143 0.840 6.864 7.181 -10.818 -99.200 -91.000 TYR 148 0.840 5.214 25.495 -13.813 -99.200 -91.000 TYR 154 0.840 11.642 9.686 -9.110 -99.200 -91.000 PHE 155 1.000 9.786 11.542 0.574 -99.200 -91.000 TRP 157 1.040 9.375 6.667 2.831 -99.200 -91.000 TRP6 157 1.020 7.953 6.307 4.679 -99.200 -91.000 PHE 160 1.000 14.538 -5.113 6.349 -99.200 -91.000 PHE 162 1.000 10.925 -9.302 10.851 -99.200 -91.000 HIS 165 0.900 2.682 -19.934 12.775 -99.200 -91.000 HIS 166 0.900 1.202 -14.347 17.394 -99.200 -91.000 HIS 167 0.900 -6.436 -19.052 18.290 -99.200 -91.000 HIS 168 0.900 -2.493 -21.082 9.968 -99.200 -91.000 HIS 169 0.900 1.076 -26.465 15.697 -99.200 -91.000 HIS 170 0.900 -0.981 -24.905 21.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A17 MET 1 HA -0.25 0.01 0.13 -0.75 4.52 3.66 1mm5A17 MET 1 HB2 -0.10 0.01 0.06 -0.04 2.15 2.08 1mm5A17 MET 1 HB3 -0.04 -0.02 0.08 -0.04 2.03 2.01 1mm5A17 MET 1 HG2 0.07 -0.01 0.09 -0.04 2.63 2.74 1mm5A17 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1mm5A17 MET 1 HE3 0.04 0.00 0.01 -0.04 2.10 2.12 1mm5A17 ASN 2 H -0.05 0.16 0.10 -0.55 8.53 8.19 1mm5A17 ASN 2 HA 0.11 0.28 0.86 -0.75 4.76 5.24 1mm5A17 ASN 2 HB2 0.04 -0.21 0.06 -0.04 2.88 2.73 1mm5A17 ASN 2 HB3 0.05 -0.11 0.21 -0.04 2.79 2.90 1mm5A17 ASN 2 HD21 0.02 -0.07 0.03 -0.04 7.03 6.97 1mm5A17 ASN 2 HD22 0.00 0.06 -0.04 -0.04 7.74 7.72 1mm5A17 ALA 3 H 0.09 0.17 0.18 -0.55 8.40 8.30 1mm5A17 ALA 3 HA 0.16 0.21 0.58 -0.75 4.34 4.53 1mm5A17 ALA 3 HB3 0.05 0.03 0.13 -0.04 1.41 1.59 1mm5A17 ASP 4 H 0.07 0.12 0.12 -0.55 8.40 8.16 1mm5A17 ASP 4 HA 0.07 0.16 0.52 -0.75 4.63 4.63 1mm5A17 ASP 4 HB2 0.04 -0.01 0.13 -0.04 2.71 2.82 1mm5A17 ASP 4 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 1mm5A17 GLU 5 H 0.07 0.00 -0.34 -0.55 8.60 7.79 1mm5A17 GLU 5 HA 0.00 0.09 0.35 -0.75 4.29 3.97 1mm5A17 GLU 5 HB2 -0.00 -0.16 0.04 -0.04 2.09 1.93 1mm5A17 GLU 5 HB3 -0.15 0.16 -0.03 -0.04 1.99 1.93 1mm5A17 GLU 5 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1mm5A17 GLU 5 HG3 -0.04 0.08 -0.01 -0.04 2.34 2.33 1mm5A17 TRP 6 H 0.27 0.26 -0.47 -0.55 7.97 7.49 1mm5A17 TRP 6 HA 0.05 0.09 0.47 -0.75 4.62 4.47 1mm5A17 TRP 6 HB2 0.01 0.17 0.15 -0.04 3.23 3.51 1mm5A17 TRP 6 HB3 0.01 0.02 -0.04 -0.04 3.23 3.18 1mm5A17 TRP 6 HD1 0.10 -0.03 0.06 -0.04 7.22 7.30 1mm5A17 TRP 6 HE1 0.04 0.00 0.01 -0.04 10.20 10.21 1mm5A17 TRP 6 HE3 0.00 0.30 0.07 -0.04 7.59 7.93 1mm5A17 TRP 6 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 1mm5A17 TRP 6 HZ3 0.00 -0.00 -0.09 -0.04 7.13 7.00 1mm5A17 TRP 6 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.14 1mm5A17 MET 7 H 0.19 0.18 -0.33 -0.55 8.47 7.96 1mm5A17 MET 7 HA 0.14 0.09 0.52 -0.75 4.52 4.51 1mm5A17 MET 7 HB2 0.07 0.03 0.17 -0.04 2.15 2.38 1mm5A17 MET 7 HB3 0.07 0.04 0.05 -0.04 2.03 2.15 1mm5A17 MET 7 HG2 0.04 -0.00 0.00 -0.04 2.63 2.63 1mm5A17 MET 7 HG3 -0.03 0.00 0.07 -0.04 2.56 2.56 1mm5A17 MET 7 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 1mm5A17 THR 8 H 0.09 0.55 -0.11 -0.55 8.28 8.26 1mm5A17 THR 8 HA 0.07 0.05 0.42 -0.75 4.39 4.17 1mm5A17 THR 8 HB 0.02 0.05 0.08 -0.04 4.32 4.43 1mm5A17 THR 8 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 1mm5A17 THR 9 H 0.06 0.40 -0.10 -0.55 8.28 8.09 1mm5A17 THR 9 HA 0.02 0.05 0.43 -0.75 4.39 4.14 1mm5A17 THR 9 HB -0.04 0.02 0.12 -0.04 4.32 4.38 1mm5A17 THR 9 HG23 0.06 0.01 0.03 -0.04 1.22 1.28 1mm5A17 PHE 10 H 0.26 0.26 -0.50 -0.55 8.34 7.81 1mm5A17 PHE 10 HA 0.05 0.02 0.44 -0.75 4.62 4.37 1mm5A17 PHE 10 HB2 0.11 0.26 0.22 -0.04 3.15 3.70 1mm5A17 PHE 10 HB3 0.06 0.09 0.08 -0.04 3.06 3.25 1mm5A17 PHE 10 HD2 0.06 0.02 -0.05 -0.04 7.28 7.27 1mm5A17 PHE 10 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1mm5A17 PHE 10 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1mm5A17 ARG 11 H 0.18 0.44 -0.36 -0.55 8.46 8.17 1mm5A17 ARG 11 HA 0.17 0.01 0.40 -0.75 4.34 4.16 1mm5A17 ARG 11 HB2 0.08 0.31 0.20 -0.04 1.90 2.45 1mm5A17 ARG 11 HB3 0.09 -0.06 0.03 -0.04 1.80 1.82 1mm5A17 ARG 11 HG2 0.12 -0.06 0.06 -0.04 1.67 1.75 1mm5A17 ARG 11 HG3 0.13 0.26 0.12 -0.04 1.67 2.15 1mm5A17 ARG 11 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.19 1mm5A17 ARG 11 HD3 0.07 -0.01 0.06 -0.04 3.22 3.30 1mm5A17 GLU 12 H 0.03 0.35 -0.35 -0.55 8.60 8.08 1mm5A17 GLU 12 HA 0.01 0.03 0.43 -0.75 4.29 4.01 1mm5A17 GLU 12 HB2 -0.04 0.18 0.14 -0.04 2.09 2.33 1mm5A17 GLU 12 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 1mm5A17 GLU 12 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1mm5A17 GLU 12 HG3 0.00 0.08 0.13 -0.04 2.34 2.51 1mm5A17 ASN 13 H -0.11 0.32 -0.21 -0.55 8.53 7.98 1mm5A17 ASN 13 HA -0.12 0.03 0.44 -0.75 4.76 4.36 1mm5A17 ASN 13 HB2 -0.56 0.19 0.16 -0.04 2.88 2.63 1mm5A17 ASN 13 HB3 -0.32 -0.03 0.07 -0.04 2.79 2.46 1mm5A17 ASN 13 HD21 -0.14 -0.01 0.03 -0.04 7.03 6.87 1mm5A17 ASN 13 HD22 -0.12 0.00 0.00 -0.04 7.74 7.58 1mm5A17 ILE 14 H -0.03 0.38 -0.28 -0.55 8.25 7.76 1mm5A17 ILE 14 HA -0.14 0.04 0.45 -0.75 4.18 3.78 1mm5A17 ILE 14 HB 0.17 0.14 0.11 -0.04 1.89 2.26 1mm5A17 ILE 14 HG12 0.16 0.28 0.08 -0.04 1.49 1.96 1mm5A17 ILE 14 HG13 0.22 -0.05 -0.01 -0.04 1.21 1.33 1mm5A17 ILE 14 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.83 1mm5A17 ILE 14 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 1mm5A17 ALA 15 H 0.09 0.39 -0.22 -0.55 8.40 8.11 1mm5A17 ALA 15 HA 0.33 0.03 0.41 -0.75 4.34 4.36 1mm5A17 ALA 15 HB3 0.10 0.04 0.12 -0.04 1.41 1.62 1mm5A17 GLN 16 H 0.04 0.40 -0.13 -0.55 8.47 8.23 1mm5A17 GLN 16 HA 0.08 0.06 0.35 -0.75 4.36 4.09 1mm5A17 GLN 16 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 1mm5A17 GLN 16 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 1mm5A17 GLN 16 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 1mm5A17 GLN 16 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 1mm5A17 GLN 16 HE21 -0.06 0.00 0.00 -0.04 6.97 6.88 1mm5A17 GLN 16 HE22 -0.07 -0.04 0.01 -0.04 7.69 7.56 1mm5A17 THR 17 H -0.02 0.45 -0.14 -0.55 8.28 8.02 1mm5A17 THR 17 HA -0.01 0.00 0.36 -0.75 4.39 3.99 1mm5A17 THR 17 HB -0.18 -0.04 0.02 -0.04 4.32 4.09 1mm5A17 THR 17 HG23 -0.10 -0.04 0.05 -0.04 1.22 1.08 1mm5A17 TRP 18 H 0.13 0.37 -0.47 -0.55 7.97 7.46 1mm5A17 TRP 18 HA 0.04 -0.03 0.41 -0.75 4.62 4.28 1mm5A17 TRP 18 HB2 0.05 0.17 0.22 -0.04 3.23 3.63 1mm5A17 TRP 18 HB3 0.04 -0.06 -0.02 -0.04 3.23 3.15 1mm5A17 TRP 18 HD1 0.04 -0.05 -0.21 -0.04 7.22 6.97 1mm5A17 TRP 18 HE1 0.04 -0.07 -0.03 -0.04 10.20 10.10 1mm5A17 TRP 18 HE3 0.02 0.06 0.12 -0.04 7.59 7.75 1mm5A17 TRP 18 HZ2 0.03 -0.04 -0.00 -0.04 7.44 7.38 1mm5A17 TRP 18 HZ3 0.00 -0.01 0.03 -0.04 7.13 7.12 1mm5A17 TRP 18 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1mm5A17 GLN 19 H 0.28 0.41 -0.24 -0.55 8.47 8.36 1mm5A17 GLN 19 HA 0.18 0.06 0.44 -0.75 4.36 4.28 1mm5A17 GLN 19 HB2 0.14 -0.09 0.07 -0.04 2.15 2.23 1mm5A17 GLN 19 HB3 0.15 0.13 -0.04 -0.04 2.02 2.22 1mm5A17 GLN 19 HG2 0.22 0.11 0.08 -0.04 2.40 2.78 1mm5A17 GLN 19 HG3 0.14 -0.07 0.06 -0.04 2.39 2.48 1mm5A17 GLN 19 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1mm5A17 GLN 19 HE22 -0.10 -0.03 -0.02 -0.04 7.69 7.50 1mm5A17 GLN 20 H 0.13 0.23 0.06 -0.55 8.47 8.34 1mm5A17 GLN 20 HA 0.13 0.11 0.82 -0.75 4.36 4.67 1mm5A17 GLN 20 HB2 0.05 -0.01 0.05 -0.04 2.15 2.20 1mm5A17 GLN 20 HB3 0.06 -0.08 0.17 -0.04 2.02 2.14 1mm5A17 GLN 20 HG2 0.06 0.11 -0.02 -0.04 2.40 2.51 1mm5A17 GLN 20 HG3 0.09 -0.10 0.19 -0.04 2.39 2.53 1mm5A17 GLN 20 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1mm5A17 GLN 20 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1mm5A17 PRO 21 HA 0.05 -0.05 0.33 -0.51 4.44 4.26 1mm5A17 PRO 21 HB2 0.11 0.10 0.10 -0.04 2.28 2.55 1mm5A17 PRO 21 HB3 0.11 -0.05 0.05 -0.04 2.02 2.09 1mm5A17 PRO 21 HG2 0.49 -0.05 0.14 -0.04 2.03 2.57 1mm5A17 PRO 21 HG3 0.39 0.04 0.09 -0.04 2.03 2.51 1mm5A17 PRO 21 HD2 0.15 0.03 0.28 -0.04 3.68 4.10 1mm5A17 PRO 21 HD3 0.29 0.50 0.40 -0.04 3.65 4.80 1mm5A17 GLU 22 H -0.04 0.07 0.05 -0.55 8.60 8.13 1mm5A17 GLU 22 HA 0.05 0.12 0.67 -0.75 4.29 4.38 1mm5A17 GLU 22 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 1mm5A17 GLU 22 HB3 0.07 0.14 -0.03 -0.04 1.99 2.14 1mm5A17 GLU 22 HG2 0.09 0.25 -0.03 -0.04 2.34 2.61 1mm5A17 GLU 22 HG3 0.10 -0.10 0.15 -0.04 2.34 2.45 1mm5A17 HIS 23 H 0.11 0.09 0.16 -0.55 8.41 8.22 1mm5A17 HIS 23 HA 0.18 0.13 0.81 -0.75 4.63 4.99 1mm5A17 HIS 23 HB2 0.07 -0.12 0.17 -0.04 3.26 3.34 1mm5A17 HIS 23 HB3 0.12 0.09 -0.06 -0.04 3.20 3.30 1mm5A17 HIS 23 HD2 0.13 0.01 0.11 -0.04 6.97 7.18 1mm5A17 HIS 23 HE1 0.09 0.02 -0.05 -0.04 7.75 7.77 1mm5A17 TYR 24 H 0.45 0.32 0.30 -0.55 8.29 8.80 1mm5A17 TYR 24 HA 0.22 0.17 0.97 -0.75 4.56 5.16 1mm5A17 TYR 24 HB2 0.19 0.03 0.17 -0.04 3.06 3.41 1mm5A17 TYR 24 HB3 0.20 -0.04 0.05 -0.04 2.98 3.14 1mm5A17 TYR 24 HD2 0.20 0.00 -0.11 -0.04 7.15 7.20 1mm5A17 TYR 24 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1mm5A17 ASP 25 H 0.18 0.42 0.29 -0.55 8.40 8.73 1mm5A17 ASP 25 HA 0.09 0.24 1.08 -0.75 4.63 5.29 1mm5A17 ASP 25 HB2 0.09 0.18 -0.01 -0.04 2.71 2.92 1mm5A17 ASP 25 HB3 -0.08 0.02 -0.13 -0.04 2.70 2.46 1mm5A17 LEU 26 H -0.04 0.39 0.27 -0.55 8.37 8.45 1mm5A17 LEU 26 HA -0.62 0.30 0.96 -0.75 4.35 4.24 1mm5A17 LEU 26 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1mm5A17 LEU 26 HB3 -0.22 0.03 -0.05 -0.04 1.64 1.36 1mm5A17 LEU 26 HG -0.69 0.10 0.05 -0.04 1.64 1.06 1mm5A17 LEU 26 HD13 -0.06 -0.04 -0.29 -0.04 0.93 0.50 1mm5A17 LEU 26 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 1mm5A17 TYR 27 H -0.18 0.64 0.10 -0.55 8.29 8.31 1mm5A17 TYR 27 HA 0.09 0.38 0.90 -0.75 4.56 5.18 1mm5A17 TYR 27 HB2 0.22 -0.15 -0.32 -0.04 3.06 2.77 1mm5A17 TYR 27 HB3 0.56 -0.02 -0.14 -0.04 2.98 3.34 1mm5A17 TYR 27 HD2 0.26 0.08 -0.41 -0.04 7.15 7.04 1mm5A17 TYR 27 HE2 0.08 -0.02 -0.28 -0.04 6.85 6.58 1mm5A17 ILE 28 H 0.06 0.63 0.19 -0.55 8.25 8.58 1mm5A17 ILE 28 HA -0.43 0.11 0.67 -0.75 4.18 3.78 1mm5A17 ILE 28 HB -0.19 0.09 0.05 -0.04 1.89 1.80 1mm5A17 ILE 28 HG12 -0.09 -0.06 -0.25 -0.04 1.49 1.06 1mm5A17 ILE 28 HG13 -0.07 -0.05 0.08 -0.04 1.21 1.14 1mm5A17 ILE 28 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1mm5A17 ILE 28 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 1mm5A17 PRO 29 HA -0.92 0.08 0.47 -0.51 4.44 3.56 1mm5A17 PRO 29 HB2 -0.24 0.06 -0.05 -0.04 2.28 2.02 1mm5A17 PRO 29 HB3 -0.28 -0.00 0.08 -0.04 2.02 1.78 1mm5A17 PRO 29 HG2 -0.20 0.06 0.03 -0.04 2.03 1.88 1mm5A17 PRO 29 HG3 -0.68 0.02 0.02 -0.04 2.03 1.35 1mm5A17 PRO 29 HD2 -0.37 0.17 0.17 -0.04 3.68 3.61 1mm5A17 PRO 29 HD3 -0.95 0.12 0.10 -0.04 3.65 2.89 1mm5A17 ALA 30 H -0.13 0.21 0.17 -0.55 8.40 8.11 1mm5A17 ALA 30 HA -0.04 0.17 0.73 -0.75 4.34 4.44 1mm5A17 ALA 30 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.40 1mm5A17 ILE 31 H 0.03 0.25 0.20 -0.55 8.25 8.18 1mm5A17 ILE 31 HA -0.03 0.18 0.94 -0.75 4.18 4.52 1mm5A17 ILE 31 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 1mm5A17 ILE 31 HG12 -0.01 0.11 -0.11 -0.04 1.49 1.44 1mm5A17 ILE 31 HG13 0.03 -0.15 -0.52 -0.04 1.21 0.53 1mm5A17 ILE 31 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 1mm5A17 ILE 31 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 1mm5A17 THR 32 H -0.04 0.22 0.17 -0.55 8.28 8.09 1mm5A17 THR 32 HA -0.01 0.15 1.01 -0.75 4.39 4.79 1mm5A17 THR 32 HB -0.33 -0.01 -0.04 -0.04 4.32 3.91 1mm5A17 THR 32 HG23 0.12 0.01 -0.08 -0.04 1.22 1.23 1mm5A17 TRP 33 H 0.47 0.27 0.22 -0.55 7.97 8.38 1mm5A17 TRP 33 HA 0.13 0.08 0.71 -0.75 4.62 4.78 1mm5A17 TRP 33 HB2 0.24 0.05 0.22 -0.04 3.23 3.70 1mm5A17 TRP 33 HB3 0.21 0.00 0.12 -0.04 3.23 3.52 1mm5A17 TRP 33 HD1 0.12 -0.03 -0.01 -0.04 7.22 7.26 1mm5A17 TRP 33 HE1 0.07 -0.02 0.01 -0.04 10.20 10.22 1mm5A17 TRP 33 HE3 0.15 -0.10 -0.38 -0.04 7.59 7.22 1mm5A17 TRP 33 HZ2 0.07 -0.04 0.03 -0.04 7.44 7.46 1mm5A17 TRP 33 HZ3 0.12 -0.12 0.00 -0.04 7.13 7.09 1mm5A17 TRP 33 HH2 0.09 -0.05 0.04 -0.04 7.19 7.23 1mm5A17 HIS 34 H -0.27 0.16 0.21 -0.55 8.41 7.97 1mm5A17 HIS 34 HA 0.09 0.08 0.69 -0.75 4.63 4.74 1mm5A17 HIS 34 HB2 -0.20 -0.01 0.17 -0.04 3.26 3.18 1mm5A17 HIS 34 HB3 -0.11 0.05 -0.04 -0.04 3.20 3.06 1mm5A17 HIS 34 HD2 0.08 0.01 -0.22 -0.04 6.97 6.79 1mm5A17 HIS 34 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 1mm5A17 ALA 35 H 0.12 0.14 0.16 -0.55 8.40 8.27 1mm5A17 ALA 35 HA 0.30 0.23 0.86 -0.75 4.34 4.98 1mm5A17 ALA 35 HB3 0.33 -0.01 0.02 -0.04 1.41 1.71 1mm5A17 ARG 36 H 0.30 0.16 0.16 -0.55 8.46 8.53 1mm5A17 ARG 36 HA 0.03 0.18 0.65 -0.75 4.34 4.45 1mm5A17 ARG 36 HB2 0.15 0.01 0.13 -0.04 1.90 2.14 1mm5A17 ARG 36 HB3 -0.04 0.03 -0.00 -0.04 1.80 1.75 1mm5A17 ARG 36 HG2 -0.05 0.01 0.10 -0.04 1.67 1.70 1mm5A17 ARG 36 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 1mm5A17 ARG 36 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 1mm5A17 ARG 36 HD3 -0.13 0.01 0.00 -0.04 3.22 3.06 1mm5A17 PHE 37 H 0.50 0.02 -0.04 -0.55 8.34 8.26 1mm5A17 PHE 37 HA 0.03 0.19 0.61 -0.75 4.62 4.69 1mm5A17 PHE 37 HB2 0.07 -0.02 0.16 -0.04 3.15 3.32 1mm5A17 PHE 37 HB3 0.05 0.05 0.18 -0.04 3.06 3.29 1mm5A17 PHE 37 HD2 0.06 -0.06 0.05 -0.04 7.28 7.29 1mm5A17 PHE 37 HE2 0.05 0.00 0.01 -0.04 7.38 7.40 1mm5A17 PHE 37 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 1mm5A17 ALA 38 H 0.04 0.47 -0.48 -0.55 8.40 7.89 1mm5A17 ALA 38 HA 0.12 0.17 0.70 -0.75 4.34 4.57 1mm5A17 ALA 38 HB3 0.03 0.02 -0.03 -0.04 1.41 1.38 1mm5A17 TYR 39 H 0.18 0.12 0.07 -0.55 8.29 8.11 1mm5A17 TYR 39 HA 0.03 0.11 0.48 -0.75 4.56 4.42 1mm5A17 TYR 39 HB2 0.04 -0.00 0.13 -0.04 3.06 3.19 1mm5A17 TYR 39 HB3 0.03 0.00 0.23 -0.04 2.98 3.20 1mm5A17 TYR 39 HD2 0.03 0.02 0.00 -0.04 7.15 7.16 1mm5A17 TYR 39 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1mm5A17 ASP 40 H -0.13 0.47 0.25 -0.55 8.40 8.44 1mm5A17 ASP 40 HA -0.09 0.11 0.86 -0.75 4.63 4.75 1mm5A17 ASP 40 HB2 -0.07 -0.01 -0.09 -0.04 2.71 2.49 1mm5A17 ASP 40 HB3 -0.05 0.00 -0.18 -0.04 2.70 2.43 1mm5A17 LYS 41 H -0.12 0.04 -0.02 -0.55 8.42 7.77 1mm5A17 LYS 41 HA -0.13 0.28 0.94 -0.75 4.32 4.66 1mm5A17 LYS 41 HB2 -0.14 -0.09 0.07 -0.04 1.87 1.66 1mm5A17 LYS 41 HB3 -0.09 0.01 0.01 -0.04 1.79 1.67 1mm5A17 LYS 41 HG2 -0.38 0.05 -0.34 -0.04 1.46 0.76 1mm5A17 LYS 41 HG3 -0.23 0.00 -0.09 -0.04 1.46 1.10 1mm5A17 LYS 41 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 1mm5A17 LYS 41 HD3 -0.11 0.05 0.06 -0.04 1.68 1.63 1mm5A17 LYS 41 HE2 -0.14 0.06 -0.02 -0.04 2.99 2.85 1mm5A17 LYS 41 HE3 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1mm5A17 GLU 42 H -0.06 -0.03 0.07 -0.55 8.60 8.03 1mm5A17 GLU 42 HA -0.04 0.18 0.50 -0.75 4.29 4.18 1mm5A17 GLU 42 HB2 -0.04 -0.09 -0.12 -0.04 2.09 1.80 1mm5A17 GLU 42 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1mm5A17 GLU 42 HG2 -0.04 0.07 0.27 -0.04 2.34 2.61 1mm5A17 GLU 42 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.22 1mm5A17 LYS 43 H -0.02 0.17 0.10 -0.55 8.42 8.11 1mm5A17 LYS 43 HA -0.01 0.26 0.80 -0.75 4.32 4.61 1mm5A17 LYS 43 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1mm5A17 LYS 43 HB3 -0.01 0.05 0.24 -0.04 1.79 2.03 1mm5A17 LYS 43 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1mm5A17 LYS 43 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 1mm5A17 LYS 43 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.63 1mm5A17 LYS 43 HD3 -0.02 -0.18 -0.20 -0.04 1.68 1.24 1mm5A17 LYS 43 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1mm5A17 LYS 43 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1mm5A17 THR 44 H -0.01 0.06 -0.57 -0.55 8.28 7.21 1mm5A17 THR 44 HA 0.03 0.26 0.80 -0.75 4.39 4.73 1mm5A17 THR 44 HB 0.11 0.12 0.22 -0.04 4.32 4.73 1mm5A17 THR 44 HG23 0.10 0.02 -0.06 -0.04 1.22 1.23 1mm5A17 ASP 45 H 0.00 0.19 -0.21 -0.55 8.40 7.84 1mm5A17 ASP 45 HA 0.01 0.23 0.88 -0.75 4.63 5.00 1mm5A17 ASP 45 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 1mm5A17 ASP 45 HB3 -0.02 0.05 0.06 -0.04 2.70 2.76 1mm5A17 ARG 46 H 0.03 0.17 -0.13 -0.55 8.46 7.98 1mm5A17 ARG 46 HA -0.01 0.23 0.94 -0.75 4.34 4.74 1mm5A17 ARG 46 HB2 0.04 -0.05 -0.10 -0.04 1.90 1.75 1mm5A17 ARG 46 HB3 0.10 0.02 0.04 -0.04 1.80 1.92 1mm5A17 ARG 46 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.65 1mm5A17 ARG 46 HG3 0.08 0.01 -0.01 -0.04 1.67 1.71 1mm5A17 ARG 46 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1mm5A17 ARG 46 HD3 0.01 0.07 -0.10 -0.04 3.22 3.16 1mm5A17 TYR 47 H 0.11 0.15 0.16 -0.55 8.29 8.17 1mm5A17 TYR 47 HA 0.01 0.15 0.71 -0.75 4.56 4.68 1mm5A17 TYR 47 HB2 0.00 -0.08 -0.13 -0.04 3.06 2.81 1mm5A17 TYR 47 HB3 0.00 0.17 -0.02 -0.04 2.98 3.09 1mm5A17 TYR 47 HD2 0.00 -0.08 0.00 -0.04 7.15 7.03 1mm5A17 TYR 47 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.80 1mm5A17 ASN 48 H 0.31 0.11 0.13 -0.55 8.53 8.53 1mm5A17 ASN 48 HA 0.11 0.08 0.53 -0.75 4.76 4.73 1mm5A17 ASN 48 HB2 0.16 0.01 0.08 -0.04 2.88 3.09 1mm5A17 ASN 48 HB3 0.14 0.06 0.14 -0.04 2.79 3.09 1mm5A17 ASN 48 HD21 0.13 0.01 0.05 -0.04 7.03 7.18 1mm5A17 ASN 48 HD22 0.13 0.02 0.01 -0.04 7.74 7.85 1mm5A17 GLU 49 H 0.09 0.09 0.19 -0.55 8.60 8.42 1mm5A17 GLU 49 HA 0.02 0.19 0.79 -0.75 4.29 4.53 1mm5A17 GLU 49 HB2 0.07 -0.00 0.07 -0.04 2.09 2.19 1mm5A17 GLU 49 HB3 0.04 -0.06 0.07 -0.04 1.99 1.99 1mm5A17 GLU 49 HG2 0.05 0.09 -0.13 -0.04 2.34 2.32 1mm5A17 GLU 49 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1mm5A17 ARG 50 H -0.07 0.12 0.03 -0.55 8.46 7.99 1mm5A17 ARG 50 HA -0.07 0.18 0.80 -0.75 4.34 4.50 1mm5A17 ARG 50 HB2 -0.25 -0.05 0.10 -0.04 1.90 1.65 1mm5A17 ARG 50 HB3 -0.26 0.09 0.07 -0.04 1.80 1.66 1mm5A17 ARG 50 HG2 -0.05 0.20 -0.50 -0.04 1.67 1.28 1mm5A17 ARG 50 HG3 -0.12 -0.03 -0.16 -0.04 1.67 1.32 1mm5A17 ARG 50 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1mm5A17 ARG 50 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.01 1mm5A17 PRO 51 HA -0.10 -0.04 0.37 -0.51 4.44 4.16 1mm5A17 PRO 51 HB2 -0.42 0.04 0.00 -0.04 2.28 1.87 1mm5A17 PRO 51 HB3 -0.69 -0.05 0.02 -0.04 2.02 1.26 1mm5A17 PRO 51 HG2 0.19 0.08 0.03 -0.04 2.03 2.28 1mm5A17 PRO 51 HG3 0.07 -0.02 0.03 -0.04 2.03 2.07 1mm5A17 PRO 51 HD2 0.00 0.17 0.12 -0.04 3.68 3.94 1mm5A17 PRO 51 HD3 0.04 0.09 -0.14 -0.04 3.65 3.59 1mm5A17 TRP 52 H 0.08 0.29 0.17 -0.55 7.97 7.96 1mm5A17 TRP 52 HA -0.06 0.25 0.84 -0.75 4.62 4.89 1mm5A17 TRP 52 HB2 -0.03 0.02 0.18 -0.04 3.23 3.35 1mm5A17 TRP 52 HB3 -0.01 -0.03 0.23 -0.04 3.23 3.38 1mm5A17 TRP 52 HD1 -0.02 0.02 0.06 -0.04 7.22 7.24 1mm5A17 TRP 52 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.13 1mm5A17 TRP 52 HE3 0.00 -0.03 -0.01 -0.04 7.59 7.51 1mm5A17 TRP 52 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 1mm5A17 TRP 52 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.05 1mm5A17 TRP 52 HH2 -0.00 -0.03 -0.00 -0.04 7.19 7.12 1mm5A17 GLY 53 H -0.14 -0.01 -0.42 -0.55 8.43 7.32 1mm5A17 GLY 53 HA2 0.09 0.08 0.66 -0.51 4.01 4.33 1mm5A17 GLY 53 HA3 -0.03 -0.00 0.44 -0.51 4.01 3.90 1mm5A17 GLY 54 H 0.18 0.21 0.32 -0.55 8.43 8.60 1mm5A17 GLY 54 HA2 0.10 0.22 1.03 -0.51 4.01 4.85 1mm5A17 GLY 54 HA3 0.20 0.01 0.34 -0.51 4.01 4.06 1mm5A17 GLY 55 H 0.06 0.31 0.37 -0.55 8.43 8.62 1mm5A17 GLY 55 HA2 0.42 0.10 1.06 -0.51 4.01 5.08 1mm5A17 GLY 55 HA3 0.36 0.02 0.35 -0.51 4.01 4.24 1mm5A17 PHE 56 H 0.43 0.32 0.34 -0.55 8.34 8.88 1mm5A17 PHE 56 HA 0.19 0.26 0.83 -0.75 4.62 5.15 1mm5A17 PHE 56 HB2 0.11 0.15 0.01 -0.04 3.15 3.37 1mm5A17 PHE 56 HB3 0.04 -0.08 0.12 -0.04 3.06 3.10 1mm5A17 PHE 56 HD2 0.04 -0.04 -0.13 -0.04 7.28 7.11 1mm5A17 PHE 56 HE2 0.12 -0.06 -0.06 -0.04 7.38 7.34 1mm5A17 PHE 56 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.27 1mm5A17 GLY 57 H 0.29 0.47 0.34 -0.55 8.43 8.98 1mm5A17 GLY 57 HA2 0.07 0.11 0.66 -0.51 4.01 4.33 1mm5A17 GLY 57 HA3 0.18 0.03 0.24 -0.51 4.01 3.95 1mm5A17 LEU 58 H 0.01 0.46 0.22 -0.55 8.37 8.52 1mm5A17 LEU 58 HA 0.05 0.28 1.01 -0.75 4.35 4.94 1mm5A17 LEU 58 HB2 0.02 -0.16 0.11 -0.04 1.64 1.56 1mm5A17 LEU 58 HB3 0.02 0.10 0.09 -0.04 1.64 1.80 1mm5A17 LEU 58 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 1mm5A17 LEU 58 HD13 -0.05 0.03 0.07 -0.04 0.93 0.95 1mm5A17 LEU 58 HD23 0.03 0.01 -0.34 -0.04 0.89 0.55 1mm5A17 SER 59 H 0.06 0.08 0.21 -0.55 8.46 8.26 1mm5A17 SER 59 HA -0.29 0.27 0.93 -0.75 4.49 4.64 1mm5A17 SER 59 HB2 0.13 -0.04 0.05 -0.04 3.95 4.05 1mm5A17 SER 59 HB3 0.13 -0.03 -0.01 -0.04 3.93 3.97 1mm5A17 ARG 60 H -0.44 0.50 0.38 -0.55 8.46 8.35 1mm5A17 ARG 60 HA 0.06 0.09 0.58 -0.75 4.34 4.32 1mm5A17 ARG 60 HB2 -0.04 -0.01 -0.52 -0.04 1.90 1.28 1mm5A17 ARG 60 HB3 -0.03 -0.11 -0.22 -0.04 1.80 1.40 1mm5A17 ARG 60 HG2 -0.27 -0.10 0.17 -0.04 1.67 1.43 1mm5A17 ARG 60 HG3 -0.09 0.09 0.06 -0.04 1.67 1.69 1mm5A17 ARG 60 HD2 -0.14 -0.06 -0.13 -0.04 3.22 2.84 1mm5A17 ARG 60 HD3 -0.28 0.03 -0.01 -0.04 3.22 2.92 1mm5A17 TRP 61 H -0.28 0.23 0.20 -0.55 7.97 7.57 1mm5A17 TRP 61 HA -0.01 0.23 1.15 -0.75 4.62 5.24 1mm5A17 TRP 61 HB2 0.03 0.06 0.01 -0.04 3.23 3.29 1mm5A17 TRP 61 HB3 0.04 0.02 -0.00 -0.04 3.23 3.25 1mm5A17 TRP 61 HD1 -0.03 -0.08 0.01 -0.04 7.22 7.08 1mm5A17 TRP 61 HE1 -0.01 0.09 0.08 -0.04 10.20 10.32 1mm5A17 TRP 61 HE3 -0.00 0.04 -0.24 -0.04 7.59 7.34 1mm5A17 TRP 61 HZ2 0.00 0.10 0.04 -0.04 7.44 7.54 1mm5A17 TRP 61 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.02 1mm5A17 TRP 61 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 1mm5A17 ASP 62 H 0.15 0.81 0.31 -0.55 8.40 9.13 1mm5A17 ASP 62 HA -0.37 0.17 0.84 -0.75 4.63 4.52 1mm5A17 ASP 62 HB2 -0.18 0.10 -0.10 -0.04 2.71 2.49 1mm5A17 ASP 62 HB3 -0.12 -0.14 -0.06 -0.04 2.70 2.34 1mm5A17 GLU 63 H -0.21 0.22 0.17 -0.55 8.60 8.23 1mm5A17 GLU 63 HA 0.12 0.11 0.37 -0.75 4.29 4.14 1mm5A17 GLU 63 HB2 -0.11 -0.02 0.15 -0.04 2.09 2.06 1mm5A17 GLU 63 HB3 -0.02 0.04 0.02 -0.04 1.99 2.00 1mm5A17 GLU 63 HG2 -0.08 0.02 0.08 -0.04 2.34 2.32 1mm5A17 GLU 63 HG3 -0.10 0.02 0.07 -0.04 2.34 2.28 1mm5A17 LYS 64 H -0.05 -0.02 -0.61 -0.55 8.42 7.18 1mm5A17 LYS 64 HA 0.04 0.19 0.62 -0.75 4.32 4.41 1mm5A17 LYS 64 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.76 1mm5A17 LYS 64 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 1mm5A17 LYS 64 HG2 0.08 0.06 0.11 -0.04 1.46 1.67 1mm5A17 LYS 64 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 1mm5A17 LYS 64 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.57 1mm5A17 LYS 64 HD3 0.09 0.01 0.01 -0.04 1.68 1.75 1mm5A17 LYS 64 HE2 0.18 0.01 0.00 -0.04 2.99 3.14 1mm5A17 LYS 64 HE3 0.10 0.02 0.01 -0.04 2.99 3.08 1mm5A17 GLY 65 H 0.12 0.28 -0.65 -0.55 8.43 7.64 1mm5A17 GLY 65 HA2 0.17 0.03 0.32 -0.51 4.01 4.02 1mm5A17 GLY 65 HA3 0.14 0.02 0.38 -0.51 4.01 4.04 1mm5A17 ASN 66 H 0.18 0.18 -0.09 -0.55 8.53 8.26 1mm5A17 ASN 66 HA 0.43 0.25 0.97 -0.75 4.76 5.66 1mm5A17 ASN 66 HB2 0.10 -0.17 -0.07 -0.04 2.88 2.70 1mm5A17 ASN 66 HB3 0.64 0.06 0.03 -0.04 2.79 3.48 1mm5A17 ASN 66 HD21 -0.59 -0.06 -0.06 -0.04 7.03 6.29 1mm5A17 ASN 66 HD22 0.39 0.02 -0.04 -0.04 7.74 8.06 1mm5A17 TRP 67 H 0.67 0.34 0.32 -0.55 7.97 8.76 1mm5A17 TRP 67 HA 0.26 0.15 1.10 -0.75 4.62 5.37 1mm5A17 TRP 67 HB2 0.18 -0.10 0.28 -0.04 3.23 3.55 1mm5A17 TRP 67 HB3 0.21 0.00 0.08 -0.04 3.23 3.49 1mm5A17 TRP 67 HD1 0.13 -0.00 0.04 -0.04 7.22 7.34 1mm5A17 TRP 67 HE1 0.07 -0.03 0.01 -0.04 10.20 10.21 1mm5A17 TRP 67 HE3 0.13 -0.03 -0.20 -0.04 7.59 7.45 1mm5A17 TRP 67 HZ2 0.05 -0.02 -0.04 -0.04 7.44 7.38 1mm5A17 TRP 67 HZ3 0.10 -0.00 -0.16 -0.04 7.13 7.02 1mm5A17 TRP 67 HH2 0.05 -0.01 -0.11 -0.04 7.19 7.07 1mm5A17 HIS 68 H -0.01 0.57 0.27 -0.55 8.41 8.70 1mm5A17 HIS 68 HA 0.17 0.39 1.09 -0.75 4.63 5.52 1mm5A17 HIS 68 HB2 -0.07 -0.09 -0.27 -0.04 3.26 2.79 1mm5A17 HIS 68 HB3 -0.04 -0.01 -0.10 -0.04 3.20 3.01 1mm5A17 HIS 68 HD2 0.14 -0.01 -0.52 -0.04 6.97 6.54 1mm5A17 HIS 68 HE1 -0.23 -0.01 -0.10 -0.04 7.75 7.37 1mm5A17 GLY 69 H 0.06 0.30 0.24 -0.55 8.43 8.48 1mm5A17 GLY 69 HA2 -0.05 0.12 0.60 -0.51 4.01 4.17 1mm5A17 GLY 69 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1mm5A17 LEU 70 H 0.03 0.19 0.16 -0.55 8.37 8.20 1mm5A17 LEU 70 HA 0.18 0.22 0.76 -0.75 4.35 4.76 1mm5A17 LEU 70 HB2 0.06 -0.08 0.07 -0.04 1.64 1.65 1mm5A17 LEU 70 HB3 0.10 0.04 0.17 -0.04 1.64 1.91 1mm5A17 LEU 70 HG 0.13 -0.02 0.04 -0.04 1.64 1.75 1mm5A17 LEU 70 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1mm5A17 LEU 70 HD23 0.08 0.00 0.01 -0.04 0.89 0.93 1mm5A17 TYR 71 H 0.20 0.16 0.08 -0.55 8.29 8.18 1mm5A17 TYR 71 HA 0.08 0.26 0.97 -0.75 4.56 5.11 1mm5A17 TYR 71 HB2 -0.03 -0.14 -0.10 -0.04 3.06 2.76 1mm5A17 TYR 71 HB3 -0.01 0.04 -0.19 -0.04 2.98 2.77 1mm5A17 TYR 71 HD2 -0.07 -0.03 -0.28 -0.04 7.15 6.73 1mm5A17 TYR 71 HE2 -0.22 -0.01 -0.19 -0.04 6.85 6.39 1mm5A17 ALA 72 H 0.15 0.46 0.02 -0.55 8.40 8.48 1mm5A17 ALA 72 HA 0.14 0.54 1.16 -0.75 4.34 5.43 1mm5A17 ALA 72 HB3 0.10 -0.03 -0.04 -0.04 1.41 1.40 1mm5A17 MET 73 H 0.18 0.37 0.32 -0.55 8.47 8.80 1mm5A17 MET 73 HA 0.32 0.32 0.90 -0.75 4.52 5.30 1mm5A17 MET 73 HB2 0.26 -0.05 -0.08 -0.04 2.15 2.24 1mm5A17 MET 73 HB3 0.37 -0.02 0.03 -0.04 2.03 2.37 1mm5A17 MET 73 HG2 0.58 0.03 0.04 -0.04 2.63 3.25 1mm5A17 MET 73 HG3 0.40 0.10 -0.01 -0.04 2.56 3.00 1mm5A17 MET 73 HE3 0.13 -0.01 -0.07 -0.04 2.10 2.12 1mm5A17 ALA 74 H 0.30 0.44 0.25 -0.55 8.40 8.84 1mm5A17 ALA 74 HA 0.24 0.32 0.63 -0.75 4.34 4.78 1mm5A17 ALA 74 HB3 0.17 -0.01 -0.11 -0.04 1.41 1.43 1mm5A17 PHE 75 H 0.34 0.38 0.18 -0.55 8.34 8.69 1mm5A17 PHE 75 HA 0.18 0.09 0.93 -0.75 4.62 5.07 1mm5A17 PHE 75 HB2 0.14 0.09 0.09 -0.04 3.15 3.43 1mm5A17 PHE 75 HB3 0.11 0.04 0.14 -0.04 3.06 3.32 1mm5A17 PHE 75 HD2 0.16 0.00 -0.11 -0.04 7.28 7.29 1mm5A17 PHE 75 HE2 0.19 0.00 -0.05 -0.04 7.38 7.48 1mm5A17 PHE 75 HZ 0.17 0.02 -0.02 -0.04 7.32 7.44 1mm5A17 LYS 76 H -0.06 0.18 -0.06 -0.55 8.42 7.92 1mm5A17 LYS 76 HA 0.16 0.20 0.67 -0.75 4.32 4.60 1mm5A17 LYS 76 HB2 0.18 -0.03 -0.23 -0.04 1.87 1.75 1mm5A17 LYS 76 HB3 0.15 0.04 0.03 -0.04 1.79 1.97 1mm5A17 LYS 76 HG2 0.21 0.05 -0.12 -0.04 1.46 1.57 1mm5A17 LYS 76 HG3 0.35 -0.05 -0.09 -0.04 1.46 1.63 1mm5A17 LYS 76 HD2 0.13 0.04 -0.15 -0.04 1.69 1.67 1mm5A17 LYS 76 HD3 0.21 0.00 -0.07 -0.04 1.68 1.78 1mm5A17 LYS 76 HE2 0.11 -0.03 -0.06 -0.04 2.99 2.97 1mm5A17 LYS 76 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 1mm5A17 ASP 77 H 0.12 0.18 -0.16 -0.55 8.40 7.99 1mm5A17 ASP 77 HA 0.10 0.11 0.67 -0.75 4.63 4.76 1mm5A17 ASP 77 HB2 0.16 0.03 0.08 -0.04 2.71 2.94 1mm5A17 ASP 77 HB3 0.17 -0.16 0.16 -0.04 2.70 2.83 1mm5A17 SER 78 H 0.17 0.11 0.13 -0.55 8.46 8.33 1mm5A17 SER 78 HA 0.19 0.21 0.51 -0.75 4.49 4.64 1mm5A17 SER 78 HB2 0.17 -0.06 0.09 -0.04 3.95 4.11 1mm5A17 SER 78 HB3 0.18 0.05 0.13 -0.04 3.93 4.25 1mm5A17 TRP 79 H 0.24 -0.24 -0.39 -0.55 7.97 7.03 1mm5A17 TRP 79 HA 0.01 0.25 0.84 -0.75 4.62 4.96 1mm5A17 TRP 79 HB2 0.01 0.03 -0.14 -0.04 3.23 3.09 1mm5A17 TRP 79 HB3 0.00 -0.12 0.04 -0.04 3.23 3.11 1mm5A17 TRP 79 HD1 -0.03 -0.04 -0.09 -0.04 7.22 7.02 1mm5A17 TRP 79 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 1mm5A17 TRP 79 HE3 0.00 0.13 0.16 -0.04 7.59 7.84 1mm5A17 TRP 79 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.37 1mm5A17 TRP 79 HZ3 -0.00 0.00 0.04 -0.04 7.13 7.13 1mm5A17 TRP 79 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 1mm5A17 ASN 80 H 0.16 -0.19 0.03 -0.55 8.53 7.99 1mm5A17 ASN 80 HA -0.22 0.12 0.35 -0.75 4.76 4.25 1mm5A17 ASN 80 HB2 0.12 -0.10 0.14 -0.04 2.88 3.00 1mm5A17 ASN 80 HB3 0.08 0.09 0.09 -0.04 2.79 3.00 1mm5A17 ASN 80 HD21 0.13 -0.06 0.04 -0.04 7.03 7.10 1mm5A17 ASN 80 HD22 0.04 0.05 0.03 -0.04 7.74 7.81 1mm5A17 LYS 81 H -0.12 0.13 0.17 -0.55 8.42 8.05 1mm5A17 LYS 81 HA -0.38 0.23 0.89 -0.75 4.32 4.31 1mm5A17 LYS 81 HB2 -0.88 0.01 0.12 -0.04 1.87 1.07 1mm5A17 LYS 81 HB3 -0.49 0.04 -0.04 -0.04 1.79 1.26 1mm5A17 LYS 81 HG2 -0.25 -0.05 0.02 -0.04 1.46 1.14 1mm5A17 LYS 81 HG3 -0.20 0.00 -0.09 -0.04 1.46 1.14 1mm5A17 LYS 81 HD2 -0.45 0.10 -0.02 -0.04 1.69 1.28 1mm5A17 LYS 81 HD3 -0.29 -0.03 0.00 -0.04 1.68 1.32 1mm5A17 LYS 81 HE2 -0.13 -0.10 0.05 -0.04 2.99 2.76 1mm5A17 LYS 81 HE3 -0.12 -0.05 0.01 -0.04 2.99 2.78 1mm5A17 TRP 82 H -0.73 0.10 0.15 -0.55 7.97 6.94 1mm5A17 TRP 82 HA 0.08 0.25 0.49 -0.75 4.62 4.69 1mm5A17 TRP 82 HB2 0.04 -0.00 -0.05 -0.04 3.23 3.18 1mm5A17 TRP 82 HB3 0.03 0.00 0.05 -0.04 3.23 3.27 1mm5A17 TRP 82 HD1 0.01 0.04 -0.04 -0.04 7.22 7.18 1mm5A17 TRP 82 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 1mm5A17 TRP 82 HE3 -0.01 0.01 0.02 -0.04 7.59 7.58 1mm5A17 TRP 82 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.39 1mm5A17 TRP 82 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.09 1mm5A17 TRP 82 HH2 -0.03 0.00 0.01 -0.04 7.19 7.13 1mm5A17 GLU 83 H 0.29 0.10 0.23 -0.55 8.60 8.67 1mm5A17 GLU 83 HA 0.17 0.28 0.97 -0.75 4.29 4.96 1mm5A17 GLU 83 HB2 0.09 0.03 -0.04 -0.04 2.09 2.13 1mm5A17 GLU 83 HB3 0.17 -0.16 0.25 -0.04 1.99 2.21 1mm5A17 GLU 83 HG2 0.07 0.20 -0.05 -0.04 2.34 2.52 1mm5A17 GLU 83 HG3 0.03 0.01 0.06 -0.04 2.34 2.39 1mm5A17 PRO 84 HA 0.15 0.26 0.70 -0.51 4.44 5.05 1mm5A17 PRO 84 HB2 0.10 0.02 0.01 -0.04 2.28 2.38 1mm5A17 PRO 84 HB3 0.10 0.01 0.11 -0.04 2.02 2.20 1mm5A17 PRO 84 HG2 0.12 -0.04 0.10 -0.04 2.03 2.17 1mm5A17 PRO 84 HG3 0.13 0.03 0.04 -0.04 2.03 2.19 1mm5A17 PRO 84 HD2 0.16 0.25 0.24 -0.04 3.68 4.29 1mm5A17 PRO 84 HD3 0.27 0.10 -0.04 -0.04 3.65 3.93 1mm5A17 ILE 85 H 0.13 0.41 0.38 -0.55 8.25 8.61 1mm5A17 ILE 85 HA 0.07 0.12 0.99 -0.75 4.18 4.61 1mm5A17 ILE 85 HB 0.14 -0.15 0.04 -0.04 1.89 1.87 1mm5A17 ILE 85 HG12 0.06 -0.03 -0.18 -0.04 1.49 1.30 1mm5A17 ILE 85 HG13 0.08 0.19 -0.45 -0.04 1.21 0.99 1mm5A17 ILE 85 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1mm5A17 ILE 85 HD13 0.19 -0.04 -0.27 -0.04 0.88 0.71 1mm5A17 ALA 86 H 0.05 0.51 0.27 -0.55 8.40 8.69 1mm5A17 ALA 86 HA 0.09 0.44 1.07 -0.75 4.34 5.19 1mm5A17 ALA 86 HB3 0.06 -0.03 0.05 -0.04 1.41 1.45 1mm5A17 GLY 87 H 0.10 0.19 0.30 -0.55 8.43 8.47 1mm5A17 GLY 87 HA2 -0.12 0.15 0.80 -0.51 4.01 4.33 1mm5A17 GLY 87 HA3 -0.13 -0.04 0.52 -0.51 4.01 3.84 1mm5A17 TYR 88 H -0.43 0.65 0.35 -0.55 8.29 8.31 1mm5A17 TYR 88 HA 0.10 0.19 0.69 -0.75 4.56 4.79 1mm5A17 TYR 88 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.98 1mm5A17 TYR 88 HB3 0.04 0.06 -0.09 -0.04 2.98 2.95 1mm5A17 TYR 88 HD2 0.00 0.01 -0.18 -0.04 7.15 6.94 1mm5A17 TYR 88 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 1mm5A17 GLY 89 H 0.20 0.65 0.34 -0.55 8.43 9.07 1mm5A17 GLY 89 HA2 0.16 0.02 1.09 -0.51 4.01 4.77 1mm5A17 GLY 89 HA3 0.20 0.10 0.41 -0.51 4.01 4.21 1mm5A17 TRP 90 H 0.29 0.28 0.22 -0.55 7.97 8.21 1mm5A17 TRP 90 HA -0.07 0.28 1.12 -0.75 4.62 5.20 1mm5A17 TRP 90 HB2 -0.06 -0.02 -0.01 -0.04 3.23 3.11 1mm5A17 TRP 90 HB3 0.13 -0.07 0.20 -0.04 3.23 3.46 1mm5A17 TRP 90 HD1 0.26 0.25 0.14 -0.04 7.22 7.83 1mm5A17 TRP 90 HE1 0.22 -0.02 -0.02 -0.04 10.20 10.34 1mm5A17 TRP 90 HE3 0.15 -0.02 0.01 -0.04 7.59 7.69 1mm5A17 TRP 90 HZ2 0.14 0.04 -0.02 -0.04 7.44 7.56 1mm5A17 TRP 90 HZ3 0.11 -0.01 -0.01 -0.04 7.13 7.18 1mm5A17 TRP 90 HH2 0.11 0.00 -0.01 -0.04 7.19 7.25 1mm5A17 GLU 91 H 0.50 0.70 0.36 -0.55 8.60 9.61 1mm5A17 GLU 91 HA -0.14 0.20 0.91 -0.75 4.29 4.51 1mm5A17 GLU 91 HB2 0.34 -0.02 -0.22 -0.04 2.09 2.15 1mm5A17 GLU 91 HB3 0.09 -0.06 -0.27 -0.04 1.99 1.71 1mm5A17 GLU 91 HG2 0.05 0.14 -0.52 -0.04 2.34 1.97 1mm5A17 GLU 91 HG3 0.22 -0.02 -0.54 -0.04 2.34 1.96 1mm5A17 SER 92 H 0.03 0.50 0.29 -0.55 8.46 8.74 1mm5A17 SER 92 HA 0.21 0.11 1.07 -0.75 4.49 5.12 1mm5A17 SER 92 HB2 0.08 0.03 0.21 -0.04 3.95 4.23 1mm5A17 SER 92 HB3 0.28 0.03 0.05 -0.04 3.93 4.25 1mm5A17 THR 93 H -0.27 0.15 0.16 -0.55 8.28 7.78 1mm5A17 THR 93 HA -0.08 0.30 1.07 -0.75 4.39 4.92 1mm5A17 THR 93 HB -0.57 0.01 -0.04 -0.04 4.32 3.67 1mm5A17 THR 93 HG23 -0.39 0.01 -0.11 -0.04 1.22 0.68 1mm5A17 TRP 94 H 0.09 0.75 0.32 -0.55 7.97 8.58 1mm5A17 TRP 94 HA -0.12 0.12 0.92 -0.75 4.62 4.78 1mm5A17 TRP 94 HB2 -0.05 -0.01 0.04 -0.04 3.23 3.17 1mm5A17 TRP 94 HB3 -0.04 -0.01 -0.02 -0.04 3.23 3.12 1mm5A17 TRP 94 HD1 -0.04 -0.02 -0.35 -0.04 7.22 6.77 1mm5A17 TRP 94 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 1mm5A17 TRP 94 HE3 -0.03 0.03 -0.03 -0.04 7.59 7.52 1mm5A17 TRP 94 HZ2 0.01 0.00 0.02 -0.04 7.44 7.43 1mm5A17 TRP 94 HZ3 -0.02 -0.03 0.03 -0.04 7.13 7.07 1mm5A17 TRP 94 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.15 1mm5A17 ARG 95 H -0.13 0.15 0.13 -0.55 8.46 8.06 1mm5A17 ARG 95 HA 0.10 0.25 0.87 -0.75 4.34 4.81 1mm5A17 ARG 95 HB2 -0.14 -0.05 0.05 -0.04 1.90 1.71 1mm5A17 ARG 95 HB3 -0.04 0.12 -0.07 -0.04 1.80 1.77 1mm5A17 ARG 95 HG2 -1.02 0.05 -0.07 -0.04 1.67 0.58 1mm5A17 ARG 95 HG3 -0.35 -0.11 -0.15 -0.04 1.67 1.01 1mm5A17 ARG 95 HD2 -0.30 -0.01 -0.02 -0.04 3.22 2.85 1mm5A17 ARG 95 HD3 -0.52 0.02 -0.05 -0.04 3.22 2.63 1mm5A17 PRO 96 HA 0.11 -0.03 0.51 -0.51 4.44 4.52 1mm5A17 PRO 96 HB2 0.05 0.06 0.30 -0.04 2.28 2.65 1mm5A17 PRO 96 HB3 0.06 -0.05 0.17 -0.04 2.02 2.16 1mm5A17 PRO 96 HG2 0.05 0.39 0.21 -0.04 2.03 2.64 1mm5A17 PRO 96 HG3 0.08 -0.05 0.17 -0.04 2.03 2.19 1mm5A17 PRO 96 HD2 0.17 0.04 0.06 -0.04 3.68 3.91 1mm5A17 PRO 96 HD3 0.15 0.17 0.36 -0.04 3.65 4.29 1mm5A17 LEU 97 H 0.08 0.32 0.29 -0.55 8.37 8.51 1mm5A17 LEU 97 HA 0.03 0.08 0.28 -0.75 4.35 3.99 1mm5A17 LEU 97 HB2 0.05 -0.05 0.10 -0.04 1.64 1.70 1mm5A17 LEU 97 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 1mm5A17 LEU 97 HG 0.02 0.14 0.11 -0.04 1.64 1.86 1mm5A17 LEU 97 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1mm5A17 LEU 97 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1mm5A17 ALA 98 H 0.05 -0.02 -0.32 -0.55 8.40 7.57 1mm5A17 ALA 98 HA 0.03 0.03 0.38 -0.75 4.34 4.02 1mm5A17 ALA 98 HB3 0.03 -0.01 0.06 -0.04 1.41 1.44 1mm5A17 ASP 99 H 0.04 0.27 -0.09 -0.55 8.40 8.06 1mm5A17 ASP 99 HA 0.03 0.08 0.41 -0.75 4.63 4.40 1mm5A17 ASP 99 HB2 0.03 0.03 -0.39 -0.04 2.71 2.33 1mm5A17 ASP 99 HB3 0.03 -0.04 -0.09 -0.04 2.70 2.57 1mm5A17 GLU 100 H 0.06 0.06 0.10 -0.55 8.60 8.28 1mm5A17 GLU 100 HA 0.14 -0.06 0.45 -0.75 4.29 4.07 1mm5A17 GLU 100 HB2 0.06 0.32 0.14 -0.04 2.09 2.56 1mm5A17 GLU 100 HB3 0.15 -0.12 0.15 -0.04 1.99 2.13 1mm5A17 GLU 100 HG2 0.14 -0.01 0.04 -0.04 2.34 2.47 1mm5A17 GLU 100 HG3 0.07 -0.07 -0.23 -0.04 2.34 2.07 1mm5A17 ASN 101 H -0.10 0.08 0.16 -0.55 8.53 8.13 1mm5A17 ASN 101 HA -0.11 0.27 0.64 -0.75 4.76 4.80 1mm5A17 ASN 101 HB2 -0.08 -0.04 0.14 -0.04 2.88 2.85 1mm5A17 ASN 101 HB3 -0.39 -0.09 0.18 -0.04 2.79 2.45 1mm5A17 ASN 101 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 1mm5A17 ASN 101 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1mm5A17 PHE 102 H -0.48 -0.04 -0.22 -0.55 8.34 7.06 1mm5A17 PHE 102 HA -0.72 0.18 0.61 -0.75 4.62 3.94 1mm5A17 PHE 102 HB2 -0.10 -0.11 0.14 -0.04 3.15 3.05 1mm5A17 PHE 102 HB3 -0.08 0.02 0.13 -0.04 3.06 3.09 1mm5A17 PHE 102 HD2 0.18 -0.04 -0.29 -0.04 7.28 7.09 1mm5A17 PHE 102 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.39 1mm5A17 PHE 102 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.28 1mm5A17 HIS 103 H -0.46 0.44 0.40 -0.55 8.41 8.24 1mm5A17 HIS 103 HA 0.02 0.14 0.81 -0.75 4.63 4.84 1mm5A17 HIS 103 HB2 -0.11 -0.15 0.10 -0.04 3.26 3.07 1mm5A17 HIS 103 HB3 -0.09 0.00 -0.04 -0.04 3.20 3.03 1mm5A17 HIS 103 HD2 -0.11 -0.05 -0.07 -0.04 6.97 6.69 1mm5A17 HIS 103 HE1 -0.11 -0.07 -0.03 -0.04 7.75 7.50 1mm5A17 LEU 104 H 0.17 0.38 0.27 -0.55 8.37 8.65 1mm5A17 LEU 104 HA 0.23 0.28 1.14 -0.75 4.35 5.25 1mm5A17 LEU 104 HB2 0.19 0.01 0.04 -0.04 1.64 1.84 1mm5A17 LEU 104 HB3 0.15 0.04 0.18 -0.04 1.64 1.97 1mm5A17 LEU 104 HG 0.10 -0.05 0.10 -0.04 1.64 1.75 1mm5A17 LEU 104 HD13 0.14 0.02 0.08 -0.04 0.93 1.12 1mm5A17 LEU 104 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1mm5A17 GLY 105 H 0.12 0.28 0.35 -0.55 8.43 8.63 1mm5A17 GLY 105 HA2 0.06 0.35 0.77 -0.51 4.01 4.68 1mm5A17 GLY 105 HA3 0.05 -0.03 0.33 -0.51 4.01 3.86 1mm5A17 LEU 106 H 0.02 0.43 0.34 -0.55 8.37 8.61 1mm5A17 LEU 106 HA -0.06 0.19 1.08 -0.75 4.35 4.81 1mm5A17 LEU 106 HB2 -0.08 -0.01 0.15 -0.04 1.64 1.66 1mm5A17 LEU 106 HB3 -0.12 0.03 0.13 -0.04 1.64 1.65 1mm5A17 LEU 106 HG 0.02 -0.13 -0.53 -0.04 1.64 0.96 1mm5A17 LEU 106 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 1mm5A17 LEU 106 HD23 0.03 0.03 0.05 -0.04 0.89 0.95 1mm5A17 GLY 107 H -0.28 0.53 0.43 -0.55 8.43 8.57 1mm5A17 GLY 107 HA2 -0.60 -0.01 0.50 -0.51 4.01 3.38 1mm5A17 GLY 107 HA3 -0.23 0.14 0.80 -0.51 4.01 4.21 1mm5A17 PHE 108 H -0.02 0.49 0.40 -0.55 8.34 8.66 1mm5A17 PHE 108 HA -0.07 0.17 1.08 -0.75 4.62 5.04 1mm5A17 PHE 108 HB2 0.02 -0.02 0.05 -0.04 3.15 3.16 1mm5A17 PHE 108 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.96 1mm5A17 PHE 108 HD2 -0.10 0.02 0.03 -0.04 7.28 7.19 1mm5A17 PHE 108 HE2 -0.11 0.02 0.00 -0.04 7.38 7.25 1mm5A17 PHE 108 HZ -0.06 0.00 -0.01 -0.04 7.32 7.21 1mm5A17 THR 109 H 0.08 0.30 0.17 -0.55 8.28 8.27 1mm5A17 THR 109 HA 0.04 0.04 0.92 -0.75 4.39 4.62 1mm5A17 THR 109 HB -0.49 -0.00 -0.12 -0.04 4.32 3.67 1mm5A17 THR 109 HG23 0.10 0.03 -0.27 -0.04 1.22 1.03 1mm5A17 ALA 110 H -0.05 0.37 0.20 -0.55 8.40 8.37 1mm5A17 ALA 110 HA -0.16 0.46 1.10 -0.75 4.34 4.98 1mm5A17 ALA 110 HB3 -0.09 -0.02 0.03 -0.04 1.41 1.29 1mm5A17 GLY 111 H -0.21 0.51 0.28 -0.55 8.43 8.46 1mm5A17 GLY 111 HA2 -0.33 0.08 0.94 -0.51 4.01 4.19 1mm5A17 GLY 111 HA3 -0.19 0.03 0.23 -0.51 4.01 3.57 1mm5A17 VAL 112 H -0.11 0.36 0.26 -0.55 8.24 8.20 1mm5A17 VAL 112 HA -0.06 0.19 0.61 -0.75 4.13 4.12 1mm5A17 VAL 112 HB 0.00 -0.06 -0.07 -0.04 2.12 1.95 1mm5A17 VAL 112 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 1mm5A17 VAL 112 HG23 0.00 0.00 0.10 -0.04 0.95 1.02 1mm5A17 THR 113 H -0.02 0.24 0.16 -0.55 8.28 8.11 1mm5A17 THR 113 HA 0.03 0.17 1.06 -0.75 4.39 4.89 1mm5A17 THR 113 HB 0.00 0.10 -0.03 -0.04 4.32 4.36 1mm5A17 THR 113 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.03 1mm5A17 ALA 114 H 0.06 0.44 0.20 -0.55 8.40 8.55 1mm5A17 ALA 114 HA 0.02 0.02 0.57 -0.75 4.34 4.20 1mm5A17 ALA 114 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1mm5A17 ARG 115 H -0.14 0.19 0.13 -0.55 8.46 8.08 1mm5A17 ARG 115 HA -0.07 0.22 0.80 -0.75 4.34 4.52 1mm5A17 ARG 115 HB2 -0.04 0.11 -0.06 -0.04 1.90 1.87 1mm5A17 ARG 115 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.62 1mm5A17 ARG 115 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 1mm5A17 ARG 115 HG3 -0.03 0.07 -0.34 -0.04 1.67 1.33 1mm5A17 ARG 115 HD2 -0.03 0.03 -0.09 -0.04 3.22 3.09 1mm5A17 ARG 115 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 1mm5A17 ASP 116 H -0.08 0.23 0.10 -0.55 8.40 8.10 1mm5A17 ASP 116 HA -0.10 0.10 0.89 -0.75 4.63 4.77 1mm5A17 ASP 116 HB2 -0.09 0.01 0.10 -0.04 2.71 2.68 1mm5A17 ASP 116 HB3 -0.07 0.04 -0.06 -0.04 2.70 2.57 1mm5A17 ASN 117 H 0.01 -0.03 -0.01 -0.55 8.53 7.96 1mm5A17 ASN 117 HA 0.02 0.23 0.76 -0.75 4.76 5.01 1mm5A17 ASN 117 HB2 0.05 -0.04 -0.11 -0.04 2.88 2.74 1mm5A17 ASN 117 HB3 0.14 0.01 -0.00 -0.04 2.79 2.89 1mm5A17 ASN 117 HD21 -0.01 0.31 -0.21 -0.04 7.03 7.08 1mm5A17 ASN 117 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.68 1mm5A17 TRP 118 H 0.21 -0.09 0.19 -0.55 7.97 7.73 1mm5A17 TRP 118 HA -0.00 0.30 0.97 -0.75 4.62 5.13 1mm5A17 TRP 118 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.22 1mm5A17 TRP 118 HB3 0.01 -0.01 0.01 -0.04 3.23 3.19 1mm5A17 TRP 118 HD1 -0.01 0.01 -0.05 -0.04 7.22 7.13 1mm5A17 TRP 118 HE1 -0.00 0.00 0.01 -0.04 10.20 10.17 1mm5A17 TRP 118 HE3 0.01 -0.03 -0.11 -0.04 7.59 7.42 1mm5A17 TRP 118 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 1mm5A17 TRP 118 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1mm5A17 TRP 118 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1mm5A17 ASN 119 H 0.21 -0.20 0.16 -0.55 8.53 8.15 1mm5A17 ASN 119 HA 0.10 0.17 0.52 -0.75 4.76 4.80 1mm5A17 ASN 119 HB2 0.35 0.06 -0.34 -0.04 2.88 2.90 1mm5A17 ASN 119 HB3 0.23 -0.03 0.01 -0.04 2.79 2.95 1mm5A17 ASN 119 HD21 0.17 0.00 -0.14 -0.04 7.03 7.02 1mm5A17 ASN 119 HD22 0.11 0.00 -0.02 -0.04 7.74 7.79 1mm5A17 TYR 120 H 0.21 0.04 0.10 -0.55 8.29 8.10 1mm5A17 TYR 120 HA 0.06 0.23 0.46 -0.75 4.56 4.55 1mm5A17 TYR 120 HB2 0.06 0.08 -0.37 -0.04 3.06 2.79 1mm5A17 TYR 120 HB3 0.05 -0.02 0.18 -0.04 2.98 3.14 1mm5A17 TYR 120 HD2 0.04 0.02 0.03 -0.04 7.15 7.21 1mm5A17 TYR 120 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 1mm5A17 ILE 121 H 0.08 -0.03 0.15 -0.55 8.25 7.89 1mm5A17 ILE 121 HA 0.09 0.19 0.75 -0.75 4.18 4.46 1mm5A17 ILE 121 HB 0.02 0.17 0.06 -0.04 1.89 2.11 1mm5A17 ILE 121 HG12 0.09 -0.24 0.13 -0.04 1.49 1.42 1mm5A17 ILE 121 HG13 0.03 0.02 0.19 -0.04 1.21 1.40 1mm5A17 ILE 121 HG23 0.05 -0.03 0.03 -0.04 0.93 0.94 1mm5A17 ILE 121 HD13 0.02 0.04 -0.02 -0.04 0.88 0.89 1mm5A17 PRO 122 HA 0.05 0.24 0.45 -0.51 4.44 4.66 1mm5A17 PRO 122 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.17 1mm5A17 PRO 122 HB3 0.10 0.03 0.00 -0.04 2.02 2.11 1mm5A17 PRO 122 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1mm5A17 PRO 122 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1mm5A17 PRO 122 HD2 0.06 0.01 0.32 -0.04 3.68 4.03 1mm5A17 PRO 122 HD3 0.15 0.39 0.33 -0.04 3.65 4.48 1mm5A17 LEU 123 H -0.00 0.22 0.24 -0.55 8.37 8.29 1mm5A17 LEU 123 HA -0.02 0.22 0.95 -0.75 4.35 4.74 1mm5A17 LEU 123 HB2 -0.03 0.02 0.15 -0.04 1.64 1.74 1mm5A17 LEU 123 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 1mm5A17 LEU 123 HG -0.03 -0.06 -0.03 -0.04 1.64 1.48 1mm5A17 LEU 123 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1mm5A17 LEU 123 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.59 1mm5A17 PRO 124 HA -0.09 0.21 0.45 -0.51 4.44 4.50 1mm5A17 PRO 124 HB2 -0.07 0.01 -0.10 -0.04 2.28 2.08 1mm5A17 PRO 124 HB3 -0.07 -0.01 -0.02 -0.04 2.02 1.88 1mm5A17 PRO 124 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1mm5A17 PRO 124 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1mm5A17 PRO 124 HD2 -0.03 0.14 0.21 -0.04 3.68 3.95 1mm5A17 PRO 124 HD3 -0.03 0.12 -0.05 -0.04 3.65 3.65 1mm5A17 VAL 125 H -0.13 0.39 0.30 -0.55 8.24 8.25 1mm5A17 VAL 125 HA -0.11 0.11 0.82 -0.75 4.13 4.20 1mm5A17 VAL 125 HB -0.16 -0.04 0.09 -0.04 2.12 1.96 1mm5A17 VAL 125 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 1mm5A17 VAL 125 HG23 -0.10 0.04 -0.27 -0.04 0.95 0.58 1mm5A17 LEU 126 H -0.10 0.20 0.14 -0.55 8.37 8.06 1mm5A17 LEU 126 HA -0.11 0.45 1.15 -0.75 4.35 5.09 1mm5A17 LEU 126 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.48 1mm5A17 LEU 126 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1mm5A17 LEU 126 HG -0.08 0.03 0.17 -0.04 1.64 1.71 1mm5A17 LEU 126 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.77 1mm5A17 LEU 126 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1mm5A17 LEU 127 H -0.08 0.42 0.26 -0.55 8.37 8.42 1mm5A17 LEU 127 HA -0.07 0.17 0.73 -0.75 4.35 4.43 1mm5A17 LEU 127 HB2 -0.16 0.05 -0.10 -0.04 1.64 1.39 1mm5A17 LEU 127 HB3 -0.15 0.06 -0.15 -0.04 1.64 1.35 1mm5A17 LEU 127 HG -0.20 -0.03 0.07 -0.04 1.64 1.44 1mm5A17 LEU 127 HD13 -0.26 -0.00 -0.17 -0.04 0.93 0.46 1mm5A17 LEU 127 HD23 -0.23 0.02 -0.29 -0.04 0.89 0.35 1mm5A17 PRO 128 HA 0.01 0.03 0.70 -0.51 4.44 4.67 1mm5A17 PRO 128 HB2 -0.18 0.05 0.11 -0.04 2.28 2.22 1mm5A17 PRO 128 HB3 0.34 -0.03 0.15 -0.04 2.02 2.44 1mm5A17 PRO 128 HG2 -0.12 0.37 0.34 -0.04 2.03 2.58 1mm5A17 PRO 128 HG3 0.06 -0.01 0.19 -0.04 2.03 2.23 1mm5A17 PRO 128 HD2 -0.07 0.09 0.22 -0.04 3.68 3.88 1mm5A17 PRO 128 HD3 0.03 0.10 0.17 -0.04 3.65 3.91 1mm5A17 LEU 129 H -0.26 0.54 0.52 -0.55 8.37 8.63 1mm5A17 LEU 129 HA -0.42 0.02 0.89 -0.75 4.35 4.09 1mm5A17 LEU 129 HB2 -0.05 0.21 0.10 -0.04 1.64 1.86 1mm5A17 LEU 129 HB3 -0.15 -0.06 -0.12 -0.04 1.64 1.28 1mm5A17 LEU 129 HG -0.09 -0.03 -0.06 -0.04 1.64 1.42 1mm5A17 LEU 129 HD13 0.06 0.01 -0.42 -0.04 0.93 0.54 1mm5A17 LEU 129 HD23 -0.11 -0.01 -0.21 -0.04 0.89 0.51 1mm5A17 ALA 130 H -0.02 0.68 0.43 -0.55 8.40 8.94 1mm5A17 ALA 130 HA -0.00 0.10 1.00 -0.75 4.34 4.68 1mm5A17 ALA 130 HB3 0.09 -0.01 0.16 -0.04 1.41 1.61 1mm5A17 SER 131 H 0.10 0.64 0.27 -0.55 8.46 8.92 1mm5A17 SER 131 HA 0.18 0.21 1.08 -0.75 4.49 5.21 1mm5A17 SER 131 HB2 0.12 -0.09 -0.04 -0.04 3.95 3.90 1mm5A17 SER 131 HB3 0.15 0.02 -0.13 -0.04 3.93 3.92 1mm5A17 VAL 132 H 0.17 0.80 0.33 -0.55 8.24 9.00 1mm5A17 VAL 132 HA 0.11 0.42 0.98 -0.75 4.13 4.88 1mm5A17 VAL 132 HB 0.16 0.00 0.04 -0.04 2.12 2.28 1mm5A17 VAL 132 HG13 0.31 0.01 -0.02 -0.04 0.97 1.22 1mm5A17 VAL 132 HG23 0.21 0.01 -0.00 -0.04 0.95 1.12 1mm5A17 GLY 133 H -0.14 0.40 0.30 -0.55 8.43 8.45 1mm5A17 GLY 133 HA2 -0.01 0.15 1.03 -0.51 4.01 4.66 1mm5A17 GLY 133 HA3 -0.11 0.02 0.45 -0.51 4.01 3.86 1mm5A17 TYR 134 H -0.11 0.88 0.29 -0.55 8.29 8.81 1mm5A17 TYR 134 HA -0.39 0.07 0.52 -0.75 4.56 4.01 1mm5A17 TYR 134 HB2 -0.38 0.05 -0.35 -0.04 3.06 2.34 1mm5A17 TYR 134 HB3 -0.13 -0.01 0.02 -0.04 2.98 2.82 1mm5A17 TYR 134 HD2 -0.06 0.07 -0.08 -0.04 7.15 7.04 1mm5A17 TYR 134 HE2 0.11 0.03 0.04 -0.04 6.85 6.99 1mm5A17 GLY 135 H -0.11 0.15 0.12 -0.55 8.43 8.04 1mm5A17 GLY 135 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 1mm5A17 GLY 135 HA3 0.04 0.11 0.51 -0.51 4.01 4.16 1mm5A17 PRO 136 HA -0.16 0.11 0.55 -0.51 4.44 4.42 1mm5A17 PRO 136 HB2 -0.09 0.03 0.23 -0.04 2.28 2.40 1mm5A17 PRO 136 HB3 -0.07 0.00 0.14 -0.04 2.02 2.05 1mm5A17 PRO 136 HG2 -0.06 0.06 0.02 -0.04 2.03 2.00 1mm5A17 PRO 136 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 1mm5A17 PRO 136 HD2 -0.05 0.19 0.25 -0.04 3.68 4.04 1mm5A17 PRO 136 HD3 -0.03 0.04 0.23 -0.04 3.65 3.85 1mm5A17 VAL 137 H -0.19 0.30 -0.69 -0.55 8.24 7.11 1mm5A17 VAL 137 HA -0.77 0.18 0.94 -0.75 4.13 3.72 1mm5A17 VAL 137 HB -0.23 0.00 -0.09 -0.04 2.12 1.76 1mm5A17 VAL 137 HG13 0.00 -0.03 0.06 -0.04 0.97 0.97 1mm5A17 VAL 137 HG23 -0.58 0.00 -0.05 -0.04 0.95 0.29 1mm5A17 THR 138 H -0.62 0.45 0.31 -0.55 8.28 7.87 1mm5A17 THR 138 HA -0.19 0.02 1.03 -0.75 4.39 4.50 1mm5A17 THR 138 HB -0.21 0.10 -0.12 -0.04 4.32 4.05 1mm5A17 THR 138 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1mm5A17 PHE 139 H 0.08 0.40 0.20 -0.55 8.34 8.47 1mm5A17 PHE 139 HA 0.12 0.16 1.03 -0.75 4.62 5.18 1mm5A17 PHE 139 HB2 0.04 0.25 0.18 -0.04 3.15 3.58 1mm5A17 PHE 139 HB3 0.10 -0.07 0.02 -0.04 3.06 3.07 1mm5A17 PHE 139 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 1mm5A17 PHE 139 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.24 1mm5A17 PHE 139 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1mm5A17 GLN 140 H 0.38 0.50 0.27 -0.55 8.47 9.08 1mm5A17 GLN 140 HA 0.25 0.16 1.07 -0.75 4.36 5.09 1mm5A17 GLN 140 HB2 0.36 -0.05 -0.18 -0.04 2.15 2.24 1mm5A17 GLN 140 HB3 0.43 0.03 0.07 -0.04 2.02 2.51 1mm5A17 GLN 140 HG2 0.18 0.13 -0.14 -0.04 2.40 2.53 1mm5A17 GLN 140 HG3 0.23 -0.04 -0.13 -0.04 2.39 2.41 1mm5A17 GLN 140 HE21 0.30 -0.00 -0.21 -0.04 6.97 7.01 1mm5A17 GLN 140 HE22 -0.10 -0.02 -0.20 -0.04 7.69 7.32 1mm5A17 MET 141 H 0.21 0.34 0.26 -0.55 8.47 8.74 1mm5A17 MET 141 HA 0.28 0.36 1.17 -0.75 4.52 5.58 1mm5A17 MET 141 HB2 0.26 -0.01 0.08 -0.04 2.15 2.43 1mm5A17 MET 141 HB3 0.39 -0.01 -0.03 -0.04 2.03 2.35 1mm5A17 MET 141 HG2 0.27 -0.01 -0.05 -0.04 2.63 2.80 1mm5A17 MET 141 HG3 0.25 -0.02 -0.21 -0.04 2.56 2.53 1mm5A17 MET 141 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.02 1mm5A17 THR 142 H 0.24 0.38 0.36 -0.55 8.28 8.71 1mm5A17 THR 142 HA -0.22 0.14 1.11 -0.75 4.39 4.67 1mm5A17 THR 142 HB -0.06 0.01 -0.17 -0.04 4.32 4.05 1mm5A17 THR 142 HG23 0.07 0.03 0.02 -0.04 1.22 1.29 1mm5A17 TYR 143 H -0.70 0.47 0.30 -0.55 8.29 7.81 1mm5A17 TYR 143 HA -0.44 0.43 1.06 -0.75 4.56 4.86 1mm5A17 TYR 143 HB2 -0.58 -0.06 -0.06 -0.04 3.06 2.32 1mm5A17 TYR 143 HB3 -1.42 -0.02 -0.10 -0.04 2.98 1.40 1mm5A17 TYR 143 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 1mm5A17 TYR 143 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1mm5A17 ILE 144 H -0.13 0.31 0.18 -0.55 8.25 8.07 1mm5A17 ILE 144 HA -0.02 0.28 1.04 -0.75 4.18 4.73 1mm5A17 ILE 144 HB -0.06 0.05 0.09 -0.04 1.89 1.92 1mm5A17 ILE 144 HG12 -0.11 0.10 0.05 -0.04 1.49 1.49 1mm5A17 ILE 144 HG13 -0.09 -0.34 0.31 -0.04 1.21 1.04 1mm5A17 ILE 144 HG23 -0.10 0.03 -0.09 -0.04 0.93 0.73 1mm5A17 ILE 144 HD13 -0.08 0.02 0.03 -0.04 0.88 0.80 1mm5A17 PRO 145 HA -0.03 -0.10 0.44 -0.51 4.44 4.23 1mm5A17 PRO 145 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 1mm5A17 PRO 145 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1mm5A17 PRO 145 HG2 0.06 0.07 0.08 -0.04 2.03 2.20 1mm5A17 PRO 145 HG3 0.02 0.02 0.04 -0.04 2.03 2.06 1mm5A17 PRO 145 HD2 0.06 0.14 0.23 -0.04 3.68 4.07 1mm5A17 PRO 145 HD3 0.19 0.25 -0.16 -0.04 3.65 3.89 1mm5A17 GLY 146 H -0.03 -0.05 0.34 -0.55 8.43 8.14 1mm5A17 GLY 146 HA2 -0.01 0.33 0.97 -0.51 4.01 4.80 1mm5A17 GLY 146 HA3 -0.01 -0.07 0.40 -0.51 4.01 3.82 1mm5A17 THR 147 H -0.01 -0.07 0.14 -0.55 8.28 7.79 1mm5A17 THR 147 HA -0.01 0.04 0.32 -0.75 4.39 3.99 1mm5A17 THR 147 HB 0.07 0.23 0.24 -0.04 4.32 4.82 1mm5A17 THR 147 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 1mm5A17 TYR 148 H 0.04 0.15 0.01 -0.55 8.29 7.94 1mm5A17 TYR 148 HA -0.03 0.16 0.43 -0.75 4.56 4.36 1mm5A17 TYR 148 HB2 -0.04 0.12 -0.53 -0.04 3.06 2.57 1mm5A17 TYR 148 HB3 -0.05 -0.21 -0.06 -0.04 2.98 2.62 1mm5A17 TYR 148 HD2 -0.03 0.02 0.08 -0.04 7.15 7.18 1mm5A17 TYR 148 HE2 -0.02 -0.00 0.05 -0.04 6.85 6.84 1mm5A17 ASN 149 H 0.23 0.20 0.14 -0.55 8.53 8.55 1mm5A17 ASN 149 HA 0.02 0.12 0.44 -0.75 4.76 4.58 1mm5A17 ASN 149 HB2 0.09 -0.02 0.15 -0.04 2.88 3.06 1mm5A17 ASN 149 HB3 -0.06 0.05 0.01 -0.04 2.79 2.74 1mm5A17 ASN 149 HD21 0.06 0.00 0.06 -0.04 7.03 7.11 1mm5A17 ASN 149 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 1mm5A17 ASN 150 H 0.07 0.01 -0.32 -0.55 8.53 7.73 1mm5A17 ASN 150 HA -0.05 0.25 0.83 -0.75 4.76 5.04 1mm5A17 ASN 150 HB2 -0.10 -0.04 -0.03 -0.04 2.88 2.67 1mm5A17 ASN 150 HB3 -0.07 0.00 0.04 -0.04 2.79 2.72 1mm5A17 ASN 150 HD21 -0.04 0.00 0.04 -0.04 7.03 6.99 1mm5A17 ASN 150 HD22 -0.05 0.01 0.23 -0.04 7.74 7.88 1mm5A17 GLY 151 H -0.01 0.44 -0.47 -0.55 8.43 7.84 1mm5A17 GLY 151 HA2 -0.05 0.30 0.88 -0.51 4.01 4.63 1mm5A17 GLY 151 HA3 -0.00 -0.20 0.23 -0.51 4.01 3.53 1mm5A17 ASN 152 H -0.06 0.27 0.27 -0.55 8.53 8.45 1mm5A17 ASN 152 HA -0.10 0.02 0.28 -0.75 4.76 4.20 1mm5A17 ASN 152 HB2 -0.07 -0.27 0.01 -0.04 2.88 2.50 1mm5A17 ASN 152 HB3 -0.15 0.29 0.23 -0.04 2.79 3.12 1mm5A17 ASN 152 HD21 -0.08 -0.09 -0.04 -0.04 7.03 6.78 1mm5A17 ASN 152 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 1mm5A17 VAL 153 H -0.13 0.16 0.10 -0.55 8.24 7.83 1mm5A17 VAL 153 HA -0.19 0.21 0.92 -0.75 4.13 4.32 1mm5A17 VAL 153 HB -0.07 -0.03 0.03 -0.04 2.12 2.01 1mm5A17 VAL 153 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.98 1mm5A17 VAL 153 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.59 1mm5A17 TYR 154 H 0.13 0.17 0.20 -0.55 8.29 8.24 1mm5A17 TYR 154 HA 0.17 0.45 1.13 -0.75 4.56 5.56 1mm5A17 TYR 154 HB2 0.10 -0.02 0.08 -0.04 3.06 3.17 1mm5A17 TYR 154 HB3 0.22 -0.00 -0.06 -0.04 2.98 3.10 1mm5A17 TYR 154 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.08 1mm5A17 TYR 154 HE2 0.12 -0.01 -0.12 -0.04 6.85 6.80 1mm5A17 PHE 155 H 0.43 0.39 0.32 -0.55 8.34 8.92 1mm5A17 PHE 155 HA 0.29 0.07 0.92 -0.75 4.62 5.15 1mm5A17 PHE 155 HB2 0.08 0.02 -0.15 -0.04 3.15 3.05 1mm5A17 PHE 155 HB3 0.08 0.00 -0.02 -0.04 3.06 3.08 1mm5A17 PHE 155 HD2 0.10 0.12 -0.03 -0.04 7.28 7.43 1mm5A17 PHE 155 HE2 0.41 -0.00 -0.02 -0.04 7.38 7.72 1mm5A17 PHE 155 HZ 0.27 -0.01 -0.03 -0.04 7.32 7.51 1mm5A17 ALA 156 H 0.09 0.40 0.31 -0.55 8.40 8.66 1mm5A17 ALA 156 HA 0.32 0.23 1.05 -0.75 4.34 5.19 1mm5A17 ALA 156 HB3 0.17 -0.07 0.16 -0.04 1.41 1.62 1mm5A17 TRP 157 H 0.46 0.75 0.36 -0.55 7.97 9.00 1mm5A17 TRP 157 HA 0.15 0.05 0.90 -0.75 4.62 4.96 1mm5A17 TRP 157 HB2 0.21 0.07 -0.03 -0.04 3.23 3.44 1mm5A17 TRP 157 HB3 0.27 0.06 -0.16 -0.04 3.23 3.35 1mm5A17 TRP 157 HD1 0.07 0.02 -0.64 -0.04 7.22 6.64 1mm5A17 TRP 157 HE1 0.38 -0.03 -0.10 -0.04 10.20 10.40 1mm5A17 TRP 157 HE3 0.09 0.04 -0.20 -0.04 7.59 7.47 1mm5A17 TRP 157 HZ2 0.31 -0.02 -0.12 -0.04 7.44 7.57 1mm5A17 TRP 157 HZ3 0.14 -0.02 -0.16 -0.04 7.13 7.05 1mm5A17 TRP 157 HH2 0.22 -0.01 -0.17 -0.04 7.19 7.20 1mm5A17 MET 158 H 0.08 0.56 0.19 -0.55 8.47 8.76 1mm5A17 MET 158 HA 0.07 0.11 0.77 -0.75 4.52 4.72 1mm5A17 MET 158 HB2 0.02 0.29 0.18 -0.04 2.15 2.60 1mm5A17 MET 158 HB3 0.04 -0.01 0.02 -0.04 2.03 2.04 1mm5A17 MET 158 HG2 -0.08 0.03 0.08 -0.04 2.63 2.62 1mm5A17 MET 158 HG3 0.17 -0.08 -0.03 -0.04 2.56 2.57 1mm5A17 MET 158 HE3 0.02 0.00 0.03 -0.04 2.10 2.10 1mm5A17 ARG 159 H -0.15 0.62 0.32 -0.55 8.46 8.71 1mm5A17 ARG 159 HA -0.21 0.38 0.90 -0.75 4.34 4.65 1mm5A17 ARG 159 HB2 -0.07 0.01 -0.34 -0.04 1.90 1.46 1mm5A17 ARG 159 HB3 -0.12 -0.13 -0.20 -0.04 1.80 1.31 1mm5A17 ARG 159 HG2 -0.40 0.01 0.02 -0.04 1.67 1.25 1mm5A17 ARG 159 HG3 -1.76 0.03 -0.12 -0.04 1.67 -0.22 1mm5A17 ARG 159 HD2 -0.08 -0.07 -0.28 -0.04 3.22 2.75 1mm5A17 ARG 159 HD3 -0.12 -0.02 -0.21 -0.04 3.22 2.82 1mm5A17 PHE 160 H -0.06 0.49 0.26 -0.55 8.34 8.48 1mm5A17 PHE 160 HA -0.10 0.16 0.93 -0.75 4.62 4.85 1mm5A17 PHE 160 HB2 -0.05 -0.04 0.00 -0.04 3.15 3.03 1mm5A17 PHE 160 HB3 0.13 0.05 -0.08 -0.04 3.06 3.12 1mm5A17 PHE 160 HD2 -0.03 -0.04 -0.20 -0.04 7.28 6.97 1mm5A17 PHE 160 HE2 -0.06 -0.03 0.03 -0.04 7.38 7.29 1mm5A17 PHE 160 HZ -0.04 -0.04 0.04 -0.04 7.32 7.24 1mm5A17 GLN 161 H -0.09 0.21 0.10 -0.55 8.47 8.15 1mm5A17 GLN 161 HA 0.04 0.15 0.87 -0.75 4.36 4.67 1mm5A17 GLN 161 HB2 -0.10 0.02 0.10 -0.04 2.15 2.12 1mm5A17 GLN 161 HB3 -0.07 -0.01 -0.07 -0.04 2.02 1.83 1mm5A17 GLN 161 HG2 -0.02 0.04 -0.18 -0.04 2.40 2.20 1mm5A17 GLN 161 HG3 -0.06 0.01 -0.16 -0.04 2.39 2.13 1mm5A17 GLN 161 HE21 0.03 0.01 -0.13 -0.04 6.97 6.84 1mm5A17 GLN 161 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 1mm5A17 PHE 162 H 0.18 0.37 0.23 -0.55 8.34 8.56 1mm5A17 PHE 162 HA 0.05 0.10 0.90 -0.75 4.62 4.92 1mm5A17 PHE 162 HB2 0.12 0.08 0.00 -0.04 3.15 3.31 1mm5A17 PHE 162 HB3 0.11 -0.04 0.00 -0.04 3.06 3.09 1mm5A17 PHE 162 HD2 0.06 -0.03 -0.15 -0.04 7.28 7.12 1mm5A17 PHE 162 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1mm5A17 PHE 162 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1mm5A17 LEU 163 H 0.06 0.23 0.18 -0.55 8.37 8.30 1mm5A17 LEU 163 HA 0.26 0.14 1.00 -0.75 4.35 5.00 1mm5A17 LEU 163 HB2 0.21 -0.03 0.04 -0.04 1.64 1.81 1mm5A17 LEU 163 HB3 0.11 0.02 -0.08 -0.04 1.64 1.65 1mm5A17 LEU 163 HG 0.04 0.02 0.05 -0.04 1.64 1.71 1mm5A17 LEU 163 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.91 1mm5A17 LEU 163 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1mm5A17 GLU 164 H 0.11 0.16 0.04 -0.55 8.60 8.37 1mm5A17 GLU 164 HA -0.07 -0.02 0.49 -0.75 4.29 3.94 1mm5A17 GLU 164 HB2 -0.01 0.14 -0.27 -0.04 2.09 1.90 1mm5A17 GLU 164 HB3 -0.20 0.00 0.08 -0.04 1.99 1.83 1mm5A17 GLU 164 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.20 1mm5A17 GLU 164 HG3 -0.29 0.13 -0.01 -0.04 2.34 2.14 1mm5A17 HIS 165 H -0.02 0.08 0.11 -0.55 8.41 8.03 1mm5A17 HIS 165 HA -0.01 0.11 0.43 -0.75 4.63 4.40 1mm5A17 HIS 165 HB2 0.11 -0.15 0.11 -0.04 3.26 3.30 1mm5A17 HIS 165 HB3 -0.06 0.06 0.11 -0.04 3.20 3.27 1mm5A17 HIS 165 HD2 0.17 -0.18 -0.18 -0.04 6.97 6.75 1mm5A17 HIS 165 HE1 0.03 0.05 -0.01 -0.04 7.75 7.77 1mm5A17 HIS 166 H 0.31 0.03 0.14 -0.55 8.41 8.34 1mm5A17 HIS 166 HA 0.09 0.23 0.84 -0.75 4.63 5.03 1mm5A17 HIS 166 HB2 0.12 -0.02 0.10 -0.04 3.26 3.43 1mm5A17 HIS 166 HB3 0.11 0.03 0.02 -0.04 3.20 3.32 1mm5A17 HIS 166 HD2 0.05 -0.00 -0.02 -0.04 6.97 6.95 1mm5A17 HIS 166 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 1mm5A17 HIS 167 H 0.38 0.21 0.14 -0.55 8.41 8.59 1mm5A17 HIS 167 HA 0.17 0.11 0.76 -0.75 4.63 4.93 1mm5A17 HIS 167 HB2 0.12 -0.01 0.12 -0.04 3.26 3.46 1mm5A17 HIS 167 HB3 0.11 0.11 0.20 -0.04 3.20 3.58 1mm5A17 HIS 167 HD2 0.09 -0.02 -0.01 -0.04 6.97 6.98 1mm5A17 HIS 167 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1mm5A17 HIS 168 H 0.38 0.01 -0.56 -0.55 8.41 7.70 1mm5A17 HIS 168 HA 0.07 0.31 0.82 -0.75 4.63 5.07 1mm5A17 HIS 168 HB2 0.12 -0.14 0.02 -0.04 3.26 3.23 1mm5A17 HIS 168 HB3 -0.13 -0.01 -0.03 -0.04 3.20 3.00 1mm5A17 HIS 168 HD2 -0.12 0.01 -0.10 -0.04 6.97 6.71 1mm5A17 HIS 168 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 1mm5A17 HIS 169 H 0.36 -0.07 0.00 -0.55 8.41 8.16 1mm5A17 HIS 169 HA 0.02 0.26 0.84 -0.75 4.63 5.00 1mm5A17 HIS 169 HB2 0.05 -0.02 -0.01 -0.04 3.26 3.25 1mm5A17 HIS 169 HB3 0.19 -0.03 0.06 -0.04 3.20 3.38 1mm5A17 HIS 169 HD2 0.10 -0.01 -0.03 -0.04 6.97 6.98 1mm5A17 HIS 169 HE1 -0.04 -0.00 -0.00 -0.04 7.75 7.66 1mm5A17 HIS 170 H 0.26 0.02 0.02 -0.55 8.41 8.16 1mm5A17 HIS 170 HA -0.03 0.28 0.72 -0.75 4.63 4.86 1mm5A17 HIS 170 HB2 -0.05 -0.05 -0.02 -0.04 3.26 3.10 1mm5A17 HIS 170 HB3 0.03 0.04 0.08 -0.04 3.20 3.32 1mm5A17 HIS 170 HD2 -0.14 -0.02 -0.04 -0.04 6.97 6.73 1mm5A17 HIS 170 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69