============================================================================= 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 -4.511 -29.843 18.153 -99.200 -91.000 TRP6 6 1.020 -3.760 -28.430 19.887 -99.200 -91.000 PHE 10 1.000 -7.057 -26.819 13.019 -99.200 -91.000 TRP 18 1.040 -12.159 -14.778 8.186 -99.200 -91.000 TRP6 18 1.020 -13.220 -16.668 7.252 -99.200 -91.000 HIS 23 0.900 2.077 -13.066 5.018 -99.200 -91.000 TYR 24 0.840 1.383 -9.787 12.235 -99.200 -91.000 TYR 27 0.840 4.896 0.877 4.414 -99.200 -91.000 TRP 33 1.040 18.248 12.078 -5.326 -99.200 -91.000 TRP6 33 1.020 19.560 14.030 -5.508 -99.200 -91.000 HIS 34 0.900 18.442 17.977 -1.459 -99.200 -91.000 PHE 37 1.000 16.562 27.108 -11.530 -99.200 -91.000 TYR 39 0.840 20.680 16.881 -13.670 -99.200 -91.000 TYR 47 0.840 26.039 13.919 11.160 -99.200 -91.000 TRP 52 1.040 15.582 8.936 16.943 -99.200 -91.000 TRP6 52 1.020 15.967 6.613 17.099 -99.200 -91.000 PHE 56 1.000 4.692 -2.255 13.361 -99.200 -91.000 TRP 61 1.040 -2.992 -13.439 -0.956 -99.200 -91.000 TRP6 61 1.020 -1.205 -13.178 0.562 -99.200 -91.000 TRP 67 1.040 0.304 -6.972 -3.219 -99.200 -91.000 TRP6 67 1.020 0.584 -9.312 -3.120 -99.200 -91.000 HIS 68 0.900 -7.298 -5.804 -1.503 -99.200 -91.000 TYR 71 0.840 1.465 3.066 2.041 -99.200 -91.000 PHE 75 1.000 7.282 9.992 11.646 -99.200 -91.000 TRP 79 1.040 5.819 20.751 25.899 -99.200 -91.000 TRP6 79 1.020 7.824 21.775 26.606 -99.200 -91.000 TRP 82 1.040 2.278 10.124 20.462 -99.200 -91.000 TRP6 82 1.020 2.009 7.794 20.709 -99.200 -91.000 TYR 88 0.840 -7.462 2.117 4.376 -99.200 -91.000 TRP 90 1.040 -7.892 -1.689 -4.187 -99.200 -91.000 TRP6 90 1.020 -9.890 -1.877 -5.427 -99.200 -91.000 TRP 94 1.040 2.153 -10.168 -13.659 -99.200 -91.000 TRP6 94 1.020 3.209 -10.975 -15.608 -99.200 -91.000 PHE 102 1.000 16.579 -8.428 -9.299 -99.200 -91.000 HIS 103 0.900 7.604 -10.881 -6.777 -99.200 -91.000 PHE 108 1.000 -5.963 2.720 -7.100 -99.200 -91.000 TRP 118 1.040 -13.112 15.531 18.073 -99.200 -91.000 TRP6 118 1.020 -13.049 15.311 20.421 -99.200 -91.000 TYR 120 0.840 -5.265 21.553 10.804 -99.200 -91.000 TYR 134 0.840 17.295 -7.117 -4.095 -99.200 -91.000 PHE 139 1.000 14.719 1.249 -1.141 -99.200 -91.000 TYR 143 0.840 7.356 7.656 -10.520 -99.200 -91.000 TYR 148 0.840 2.656 16.303 -16.061 -99.200 -91.000 TYR 154 0.840 11.762 10.459 -10.106 -99.200 -91.000 PHE 155 1.000 9.186 11.455 -0.108 -99.200 -91.000 TRP 157 1.040 7.954 5.100 3.352 -99.200 -91.000 TRP6 157 1.020 8.741 7.267 3.849 -99.200 -91.000 PHE 160 1.000 14.260 -4.766 6.367 -99.200 -91.000 PHE 162 1.000 11.373 -8.169 10.682 -99.200 -91.000 HIS 165 0.900 8.570 -9.594 15.563 -99.200 -91.000 HIS 166 0.900 4.027 -11.661 21.635 -99.200 -91.000 HIS 167 0.900 -0.312 -5.471 16.825 -99.200 -91.000 HIS 168 0.900 6.119 -0.430 21.505 -99.200 -91.000 HIS 169 0.900 1.992 -2.810 26.232 -99.200 -91.000 HIS 170 0.900 -2.631 2.276 23.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A11 MET 1 HA 0.04 -0.07 0.17 -0.75 4.52 3.90 1mm5A11 MET 1 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 1mm5A11 MET 1 HB3 0.02 0.04 0.17 -0.04 2.03 2.21 1mm5A11 MET 1 HG2 0.02 0.04 0.05 -0.04 2.63 2.71 1mm5A11 MET 1 HG3 0.04 -0.03 0.02 -0.04 2.56 2.55 1mm5A11 MET 1 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 1mm5A11 ASN 2 H 0.04 -0.11 0.15 -0.55 8.53 8.06 1mm5A11 ASN 2 HA 0.04 0.14 0.47 -0.75 4.76 4.66 1mm5A11 ASN 2 HB2 -0.06 0.02 0.04 -0.04 2.88 2.84 1mm5A11 ASN 2 HB3 -0.02 0.25 -0.07 -0.04 2.79 2.90 1mm5A11 ASN 2 HD21 -0.05 0.04 -0.08 -0.04 7.03 6.89 1mm5A11 ASN 2 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 1mm5A11 ALA 3 H 0.03 0.17 0.21 -0.55 8.40 8.26 1mm5A11 ALA 3 HA 0.07 0.22 0.60 -0.75 4.34 4.47 1mm5A11 ALA 3 HB3 0.03 0.05 0.13 -0.04 1.41 1.57 1mm5A11 ASP 4 H 0.06 0.12 0.14 -0.55 8.40 8.17 1mm5A11 ASP 4 HA 0.06 0.17 0.56 -0.75 4.63 4.67 1mm5A11 ASP 4 HB2 0.04 -0.01 0.15 -0.04 2.71 2.85 1mm5A11 ASP 4 HB3 0.04 0.07 -0.00 -0.04 2.70 2.77 1mm5A11 GLU 5 H 0.10 -0.07 -0.30 -0.55 8.60 7.78 1mm5A11 GLU 5 HA 0.10 0.13 0.38 -0.75 4.29 4.14 1mm5A11 GLU 5 HB2 0.15 0.01 -0.21 -0.04 2.09 2.00 1mm5A11 GLU 5 HB3 0.15 0.10 -0.09 -0.04 1.99 2.10 1mm5A11 GLU 5 HG2 0.07 -0.17 -0.03 -0.04 2.34 2.17 1mm5A11 GLU 5 HG3 0.07 0.13 -0.19 -0.04 2.34 2.31 1mm5A11 TRP 6 H 0.30 0.20 -0.51 -0.55 7.97 7.41 1mm5A11 TRP 6 HA 0.05 0.09 0.50 -0.75 4.62 4.51 1mm5A11 TRP 6 HB2 0.01 0.23 0.17 -0.04 3.23 3.60 1mm5A11 TRP 6 HB3 -0.01 0.06 0.05 -0.04 3.23 3.29 1mm5A11 TRP 6 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.09 1mm5A11 TRP 6 HE1 0.08 0.01 -0.01 -0.04 10.20 10.24 1mm5A11 TRP 6 HE3 0.04 -0.03 -0.08 -0.04 7.59 7.48 1mm5A11 TRP 6 HZ2 0.08 0.02 -0.01 -0.04 7.44 7.49 1mm5A11 TRP 6 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.10 1mm5A11 TRP 6 HH2 0.05 0.02 -0.02 -0.04 7.19 7.19 1mm5A11 MET 7 H 0.16 0.21 -0.33 -0.55 8.47 7.96 1mm5A11 MET 7 HA 0.03 0.07 0.40 -0.75 4.52 4.27 1mm5A11 MET 7 HB2 0.06 0.14 0.24 -0.04 2.15 2.56 1mm5A11 MET 7 HB3 0.05 0.03 0.10 -0.04 2.03 2.16 1mm5A11 MET 7 HG2 0.03 -0.01 0.05 -0.04 2.63 2.66 1mm5A11 MET 7 HG3 0.02 0.01 0.05 -0.04 2.56 2.59 1mm5A11 MET 7 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1mm5A11 THR 8 H 0.05 0.41 -0.14 -0.55 8.28 8.05 1mm5A11 THR 8 HA 0.01 0.06 0.43 -0.75 4.39 4.14 1mm5A11 THR 8 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1mm5A11 THR 8 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 1mm5A11 THR 9 H -0.04 0.33 -0.23 -0.55 8.28 7.79 1mm5A11 THR 9 HA -0.11 0.02 0.41 -0.75 4.39 3.96 1mm5A11 THR 9 HB -0.26 -0.03 0.07 -0.04 4.32 4.06 1mm5A11 THR 9 HG23 0.03 -0.02 0.08 -0.04 1.22 1.27 1mm5A11 PHE 10 H -0.14 0.45 -0.45 -0.55 8.34 7.65 1mm5A11 PHE 10 HA -0.41 0.00 0.41 -0.75 4.62 3.87 1mm5A11 PHE 10 HB2 -0.38 0.18 0.16 -0.04 3.15 3.07 1mm5A11 PHE 10 HB3 -0.14 0.15 0.13 -0.04 3.06 3.16 1mm5A11 PHE 10 HD2 -0.17 0.01 -0.03 -0.04 7.28 7.05 1mm5A11 PHE 10 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1mm5A11 PHE 10 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1mm5A11 ARG 11 H -0.02 0.42 -0.34 -0.55 8.46 7.97 1mm5A11 ARG 11 HA -0.06 0.02 0.44 -0.75 4.34 3.98 1mm5A11 ARG 11 HB2 0.01 0.07 0.20 -0.04 1.90 2.13 1mm5A11 ARG 11 HB3 -0.03 0.06 0.10 -0.04 1.80 1.89 1mm5A11 ARG 11 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.56 1mm5A11 ARG 11 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 1mm5A11 ARG 11 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1mm5A11 ARG 11 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1mm5A11 GLU 12 H -0.12 0.34 -0.22 -0.55 8.60 8.07 1mm5A11 GLU 12 HA -0.07 0.01 0.44 -0.75 4.29 3.91 1mm5A11 GLU 12 HB2 -0.08 0.00 0.15 -0.04 2.09 2.12 1mm5A11 GLU 12 HB3 -0.12 0.11 0.05 -0.04 1.99 2.00 1mm5A11 GLU 12 HG2 -0.06 -0.02 0.05 -0.04 2.34 2.26 1mm5A11 GLU 12 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.29 1mm5A11 ASN 13 H -0.25 0.33 -0.37 -0.55 8.53 7.69 1mm5A11 ASN 13 HA -0.15 0.04 0.45 -0.75 4.76 4.35 1mm5A11 ASN 13 HB2 -0.54 0.22 0.21 -0.04 2.88 2.73 1mm5A11 ASN 13 HB3 -0.32 -0.02 0.01 -0.04 2.79 2.42 1mm5A11 ASN 13 HD21 -0.28 -0.00 0.02 -0.04 7.03 6.72 1mm5A11 ASN 13 HD22 -0.23 -0.04 -0.03 -0.04 7.74 7.41 1mm5A11 ILE 14 H -0.28 0.37 -0.20 -0.55 8.25 7.59 1mm5A11 ILE 14 HA -0.14 0.08 0.50 -0.75 4.18 3.87 1mm5A11 ILE 14 HB -0.05 0.07 0.19 -0.04 1.89 2.07 1mm5A11 ILE 14 HG12 -0.46 0.29 0.16 -0.04 1.49 1.44 1mm5A11 ILE 14 HG13 -0.12 -0.06 0.03 -0.04 1.21 1.03 1mm5A11 ILE 14 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.93 1mm5A11 ILE 14 HD13 -0.41 -0.02 -0.03 -0.04 0.88 0.38 1mm5A11 ALA 15 H -0.04 0.49 0.03 -0.55 8.40 8.34 1mm5A11 ALA 15 HA 0.11 0.04 0.44 -0.75 4.34 4.19 1mm5A11 ALA 15 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1mm5A11 GLN 16 H -0.04 0.44 -0.28 -0.55 8.47 8.05 1mm5A11 GLN 16 HA -0.01 -0.00 0.46 -0.75 4.36 4.06 1mm5A11 GLN 16 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 1mm5A11 GLN 16 HB3 -0.05 0.07 0.11 -0.04 2.02 2.10 1mm5A11 GLN 16 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.28 1mm5A11 GLN 16 HG3 -0.02 -0.05 0.10 -0.04 2.39 2.38 1mm5A11 GLN 16 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1mm5A11 GLN 16 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1mm5A11 THR 17 H -0.02 0.31 -0.34 -0.55 8.28 7.68 1mm5A11 THR 17 HA -0.02 0.05 0.47 -0.75 4.39 4.14 1mm5A11 THR 17 HB -0.08 -0.03 0.00 -0.04 4.32 4.17 1mm5A11 THR 17 HG23 -0.05 -0.04 0.06 -0.04 1.22 1.15 1mm5A11 TRP 18 H 0.17 0.31 -0.21 -0.55 7.97 7.69 1mm5A11 TRP 18 HA -0.09 0.01 0.40 -0.75 4.62 4.19 1mm5A11 TRP 18 HB2 -0.07 0.06 0.16 -0.04 3.23 3.33 1mm5A11 TRP 18 HB3 -0.06 0.01 0.09 -0.04 3.23 3.24 1mm5A11 TRP 18 HD1 -0.07 0.10 -0.05 -0.04 7.22 7.15 1mm5A11 TRP 18 HE1 -0.07 -0.04 -0.00 -0.04 10.20 10.05 1mm5A11 TRP 18 HE3 -0.05 0.03 -0.04 -0.04 7.59 7.48 1mm5A11 TRP 18 HZ2 -0.04 -0.03 0.00 -0.04 7.44 7.33 1mm5A11 TRP 18 HZ3 -0.03 -0.04 -0.01 -0.04 7.13 7.01 1mm5A11 TRP 18 HH2 -0.02 -0.04 -0.00 -0.04 7.19 7.09 1mm5A11 GLN 19 H 0.15 0.32 -0.15 -0.55 8.47 8.24 1mm5A11 GLN 19 HA 0.08 -0.05 0.40 -0.75 4.36 4.03 1mm5A11 GLN 19 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 1mm5A11 GLN 19 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1mm5A11 GLN 19 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.29 1mm5A11 GLN 19 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 1mm5A11 GLN 19 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1mm5A11 GLN 19 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.56 1mm5A11 GLN 20 H 0.03 0.30 -0.06 -0.55 8.47 8.20 1mm5A11 GLN 20 HA 0.01 -0.06 0.43 -0.75 4.36 3.99 1mm5A11 GLN 20 HB2 0.01 0.15 0.18 -0.04 2.15 2.44 1mm5A11 GLN 20 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1mm5A11 GLN 20 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.36 1mm5A11 GLN 20 HG3 -0.01 -0.07 0.05 -0.04 2.39 2.32 1mm5A11 GLN 20 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 1mm5A11 GLN 20 HE22 -0.04 -0.06 0.02 -0.04 7.69 7.57 1mm5A11 PRO 21 HA -0.14 0.09 0.41 -0.51 4.44 4.29 1mm5A11 PRO 21 HB2 -0.29 -0.02 0.12 -0.04 2.28 2.05 1mm5A11 PRO 21 HB3 -0.09 -0.01 0.14 -0.04 2.02 2.01 1mm5A11 PRO 21 HG2 -0.10 0.04 -0.08 -0.04 2.03 1.85 1mm5A11 PRO 21 HG3 0.12 -0.02 0.05 -0.04 2.03 2.14 1mm5A11 PRO 21 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 1mm5A11 PRO 21 HD3 0.04 0.10 0.19 -0.04 3.65 3.93 1mm5A11 GLU 22 H -0.33 0.04 0.17 -0.55 8.60 7.93 1mm5A11 GLU 22 HA -0.24 0.26 0.96 -0.75 4.29 4.51 1mm5A11 GLU 22 HB2 -0.58 -0.10 0.27 -0.04 2.09 1.65 1mm5A11 GLU 22 HB3 -0.55 -0.03 0.08 -0.04 1.99 1.45 1mm5A11 GLU 22 HG2 -0.31 0.22 -0.15 -0.04 2.34 2.05 1mm5A11 GLU 22 HG3 -0.47 -0.02 0.02 -0.04 2.34 1.83 1mm5A11 HIS 23 H -0.35 0.08 0.25 -0.55 8.41 7.84 1mm5A11 HIS 23 HA -0.13 0.19 0.88 -0.75 4.63 4.81 1mm5A11 HIS 23 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.27 1mm5A11 HIS 23 HB3 0.03 0.04 0.07 -0.04 3.20 3.30 1mm5A11 HIS 23 HD2 0.36 0.00 -0.04 -0.04 6.97 7.24 1mm5A11 HIS 23 HE1 0.14 0.00 -0.06 -0.04 7.75 7.79 1mm5A11 TYR 24 H 0.21 0.38 0.29 -0.55 8.29 8.62 1mm5A11 TYR 24 HA 0.17 0.15 1.03 -0.75 4.56 5.16 1mm5A11 TYR 24 HB2 0.24 0.04 -0.01 -0.04 3.06 3.29 1mm5A11 TYR 24 HB3 0.29 0.02 -0.04 -0.04 2.98 3.21 1mm5A11 TYR 24 HD2 0.19 -0.06 0.00 -0.04 7.15 7.24 1mm5A11 TYR 24 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.84 1mm5A11 ASP 25 H 0.21 0.31 0.30 -0.55 8.40 8.68 1mm5A11 ASP 25 HA 0.13 0.29 1.15 -0.75 4.63 5.44 1mm5A11 ASP 25 HB2 -0.12 -0.00 0.10 -0.04 2.71 2.64 1mm5A11 ASP 25 HB3 -0.14 -0.01 0.05 -0.04 2.70 2.56 1mm5A11 LEU 26 H -0.05 0.44 0.29 -0.55 8.37 8.51 1mm5A11 LEU 26 HA -0.48 0.17 1.14 -0.75 4.35 4.42 1mm5A11 LEU 26 HB2 -0.15 -0.02 -0.07 -0.04 1.64 1.35 1mm5A11 LEU 26 HB3 -0.08 -0.07 0.10 -0.04 1.64 1.55 1mm5A11 LEU 26 HG -0.57 0.23 0.09 -0.04 1.64 1.35 1mm5A11 LEU 26 HD13 -1.45 -0.01 -0.05 -0.04 0.93 -0.62 1mm5A11 LEU 26 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 1mm5A11 TYR 27 H -0.07 0.34 -0.04 -0.55 8.29 7.97 1mm5A11 TYR 27 HA -0.06 0.26 0.85 -0.75 4.56 4.86 1mm5A11 TYR 27 HB2 0.09 0.07 -0.21 -0.04 3.06 2.96 1mm5A11 TYR 27 HB3 0.23 -0.03 -0.14 -0.04 2.98 3.00 1mm5A11 TYR 27 HD2 0.08 0.27 0.01 -0.04 7.15 7.48 1mm5A11 TYR 27 HE2 -0.25 0.06 -0.13 -0.04 6.85 6.49 1mm5A11 ILE 28 H -0.15 0.49 0.24 -0.55 8.25 8.28 1mm5A11 ILE 28 HA -0.22 0.10 0.64 -0.75 4.18 3.95 1mm5A11 ILE 28 HB -0.17 0.05 -0.21 -0.04 1.89 1.52 1mm5A11 ILE 28 HG12 -0.30 0.17 -0.16 -0.04 1.49 1.15 1mm5A11 ILE 28 HG13 -0.24 0.03 0.11 -0.04 1.21 1.07 1mm5A11 ILE 28 HG23 -0.19 0.00 -0.12 -0.04 0.93 0.59 1mm5A11 ILE 28 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.61 1mm5A11 PRO 29 HA -2.43 -0.05 0.44 -0.51 4.44 1.89 1mm5A11 PRO 29 HB2 -0.23 0.08 -0.07 -0.04 2.28 2.02 1mm5A11 PRO 29 HB3 -0.33 -0.01 0.04 -0.04 2.02 1.68 1mm5A11 PRO 29 HG2 -0.20 0.10 0.11 -0.04 2.03 2.00 1mm5A11 PRO 29 HG3 0.10 0.01 0.03 -0.04 2.03 2.14 1mm5A11 PRO 29 HD2 -0.24 0.16 0.19 -0.04 3.68 3.75 1mm5A11 PRO 29 HD3 -0.10 0.08 0.06 -0.04 3.65 3.65 1mm5A11 ALA 30 H -0.58 0.13 0.29 -0.55 8.40 7.69 1mm5A11 ALA 30 HA -0.22 0.17 0.72 -0.75 4.34 4.26 1mm5A11 ALA 30 HB3 -0.17 0.00 -0.07 -0.04 1.41 1.13 1mm5A11 ILE 31 H 0.11 0.42 0.25 -0.55 8.25 8.48 1mm5A11 ILE 31 HA 0.01 0.14 0.59 -0.75 4.18 4.16 1mm5A11 ILE 31 HB -0.00 0.13 -0.17 -0.04 1.89 1.80 1mm5A11 ILE 31 HG12 -0.11 -0.00 -0.16 -0.04 1.49 1.18 1mm5A11 ILE 31 HG13 -0.09 0.00 0.14 -0.04 1.21 1.22 1mm5A11 ILE 31 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.90 1mm5A11 ILE 31 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.65 1mm5A11 THR 32 H -0.05 0.25 0.17 -0.55 8.28 8.10 1mm5A11 THR 32 HA -0.16 0.09 0.97 -0.75 4.39 4.54 1mm5A11 THR 32 HB -0.10 -0.01 0.03 -0.04 4.32 4.20 1mm5A11 THR 32 HG23 -0.86 0.02 -0.03 -0.04 1.22 0.31 1mm5A11 TRP 33 H 0.04 0.27 0.20 -0.55 7.97 7.93 1mm5A11 TRP 33 HA -0.12 0.11 0.83 -0.75 4.62 4.68 1mm5A11 TRP 33 HB2 -0.04 -0.01 0.13 -0.04 3.23 3.27 1mm5A11 TRP 33 HB3 -0.08 0.01 0.02 -0.04 3.23 3.14 1mm5A11 TRP 33 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.12 1mm5A11 TRP 33 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 1mm5A11 TRP 33 HE3 -0.29 0.08 -0.11 -0.04 7.59 7.23 1mm5A11 TRP 33 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1mm5A11 TRP 33 HZ3 -0.29 0.10 0.12 -0.04 7.13 7.02 1mm5A11 TRP 33 HH2 -0.06 0.09 0.05 -0.04 7.19 7.24 1mm5A11 HIS 34 H -0.16 0.17 0.20 -0.55 8.41 8.08 1mm5A11 HIS 34 HA 0.10 0.16 0.92 -0.75 4.63 5.06 1mm5A11 HIS 34 HB2 0.06 0.06 0.02 -0.04 3.26 3.36 1mm5A11 HIS 34 HB3 0.01 0.02 -0.01 -0.04 3.20 3.17 1mm5A11 HIS 34 HD2 -0.12 0.08 0.08 -0.04 6.97 6.96 1mm5A11 HIS 34 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1mm5A11 ALA 35 H 0.12 0.19 0.18 -0.55 8.40 8.34 1mm5A11 ALA 35 HA 0.08 0.15 0.91 -0.75 4.34 4.73 1mm5A11 ALA 35 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.29 1mm5A11 ARG 36 H 0.02 0.08 0.11 -0.55 8.46 8.12 1mm5A11 ARG 36 HA 0.09 0.21 0.86 -0.75 4.34 4.75 1mm5A11 ARG 36 HB2 0.15 0.02 -0.14 -0.04 1.90 1.88 1mm5A11 ARG 36 HB3 0.14 -0.10 0.10 -0.04 1.80 1.90 1mm5A11 ARG 36 HG2 0.09 -0.04 -0.01 -0.04 1.67 1.67 1mm5A11 ARG 36 HG3 0.14 0.01 0.05 -0.04 1.67 1.82 1mm5A11 ARG 36 HD2 0.10 -0.01 -0.09 -0.04 3.22 3.18 1mm5A11 ARG 36 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.21 1mm5A11 PHE 37 H 0.09 0.09 0.14 -0.55 8.34 8.11 1mm5A11 PHE 37 HA -0.06 0.19 0.66 -0.75 4.62 4.65 1mm5A11 PHE 37 HB2 -0.01 -0.04 -0.17 -0.04 3.15 2.89 1mm5A11 PHE 37 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.03 1mm5A11 PHE 37 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.25 1mm5A11 PHE 37 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.33 1mm5A11 PHE 37 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1mm5A11 ALA 38 H 0.15 0.06 0.17 -0.55 8.40 8.24 1mm5A11 ALA 38 HA -0.07 0.27 0.82 -0.75 4.34 4.60 1mm5A11 ALA 38 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 1mm5A11 TYR 39 H 0.18 0.16 0.10 -0.55 8.29 8.19 1mm5A11 TYR 39 HA -0.02 0.15 0.60 -0.75 4.56 4.54 1mm5A11 TYR 39 HB2 0.00 -0.02 0.21 -0.04 3.06 3.21 1mm5A11 TYR 39 HB3 -0.02 0.05 0.04 -0.04 2.98 3.01 1mm5A11 TYR 39 HD2 -0.08 -0.02 0.04 -0.04 7.15 7.05 1mm5A11 TYR 39 HE2 -0.09 0.02 -0.00 -0.04 6.85 6.74 1mm5A11 ASP 40 H 0.11 0.35 0.17 -0.55 8.40 8.49 1mm5A11 ASP 40 HA 0.12 0.03 0.64 -0.75 4.63 4.68 1mm5A11 ASP 40 HB2 0.15 0.07 0.18 -0.04 2.71 3.07 1mm5A11 ASP 40 HB3 0.14 -0.02 -0.00 -0.04 2.70 2.77 1mm5A11 LYS 41 H 0.12 0.15 0.16 -0.55 8.42 8.29 1mm5A11 LYS 41 HA 0.13 0.09 0.49 -0.75 4.32 4.28 1mm5A11 LYS 41 HB2 0.22 0.06 -0.37 -0.04 1.87 1.75 1mm5A11 LYS 41 HB3 0.12 0.03 0.00 -0.04 1.79 1.90 1mm5A11 LYS 41 HG2 0.15 0.00 0.03 -0.04 1.46 1.60 1mm5A11 LYS 41 HG3 0.10 0.00 0.15 -0.04 1.46 1.67 1mm5A11 LYS 41 HD2 0.12 -0.07 0.09 -0.04 1.69 1.79 1mm5A11 LYS 41 HD3 0.35 0.07 0.06 -0.04 1.68 2.11 1mm5A11 LYS 41 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 1mm5A11 LYS 41 HE3 0.17 0.01 0.01 -0.04 2.99 3.14 1mm5A11 GLU 42 H 0.08 -0.01 0.09 -0.55 8.60 8.22 1mm5A11 GLU 42 HA 0.05 0.25 0.87 -0.75 4.29 4.71 1mm5A11 GLU 42 HB2 0.05 -0.08 0.17 -0.04 2.09 2.19 1mm5A11 GLU 42 HB3 0.04 0.08 0.00 -0.04 1.99 2.07 1mm5A11 GLU 42 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1mm5A11 GLU 42 HG3 0.04 0.08 -0.01 -0.04 2.34 2.42 1mm5A11 LYS 43 H 0.05 0.02 -0.02 -0.55 8.42 7.91 1mm5A11 LYS 43 HA 0.03 0.17 0.57 -0.75 4.32 4.35 1mm5A11 LYS 43 HB2 0.03 0.02 -0.26 -0.04 1.87 1.61 1mm5A11 LYS 43 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 1mm5A11 LYS 43 HG2 0.03 0.06 -0.04 -0.04 1.46 1.47 1mm5A11 LYS 43 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1mm5A11 LYS 43 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1mm5A11 LYS 43 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1mm5A11 LYS 43 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1mm5A11 LYS 43 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1mm5A11 THR 44 H 0.04 0.05 0.01 -0.55 8.28 7.84 1mm5A11 THR 44 HA 0.04 0.23 0.88 -0.75 4.39 4.79 1mm5A11 THR 44 HB 0.07 0.01 0.00 -0.04 4.32 4.37 1mm5A11 THR 44 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 1mm5A11 ASP 45 H 0.02 -0.05 0.10 -0.55 8.40 7.93 1mm5A11 ASP 45 HA 0.01 0.08 0.47 -0.75 4.63 4.44 1mm5A11 ASP 45 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 1mm5A11 ASP 45 HB3 -0.03 0.02 0.01 -0.04 2.70 2.65 1mm5A11 ARG 46 H 0.02 0.02 0.09 -0.55 8.46 8.04 1mm5A11 ARG 46 HA 0.04 0.08 0.41 -0.75 4.34 4.11 1mm5A11 ARG 46 HB2 0.04 0.18 -0.46 -0.04 1.90 1.62 1mm5A11 ARG 46 HB3 0.08 -0.01 -0.08 -0.04 1.80 1.76 1mm5A11 ARG 46 HG2 0.09 -0.03 -0.01 -0.04 1.67 1.68 1mm5A11 ARG 46 HG3 0.05 0.02 0.10 -0.04 1.67 1.79 1mm5A11 ARG 46 HD2 0.03 0.03 -0.07 -0.04 3.22 3.18 1mm5A11 ARG 46 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 1mm5A11 TYR 47 H 0.09 0.13 0.08 -0.55 8.29 8.04 1mm5A11 TYR 47 HA -0.01 0.13 0.66 -0.75 4.56 4.58 1mm5A11 TYR 47 HB2 -0.00 0.00 -0.27 -0.04 3.06 2.75 1mm5A11 TYR 47 HB3 -0.00 -0.01 0.11 -0.04 2.98 3.03 1mm5A11 TYR 47 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 1mm5A11 TYR 47 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1mm5A11 ASN 48 H -0.17 0.20 0.09 -0.55 8.53 8.10 1mm5A11 ASN 48 HA 0.01 0.14 0.97 -0.75 4.76 5.12 1mm5A11 ASN 48 HB2 -0.06 -0.10 0.06 -0.04 2.88 2.73 1mm5A11 ASN 48 HB3 -0.09 0.04 0.14 -0.04 2.79 2.83 1mm5A11 ASN 48 HD21 -0.07 -0.02 -0.27 -0.04 7.03 6.63 1mm5A11 ASN 48 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 1mm5A11 GLU 49 H 0.03 0.14 0.19 -0.55 8.60 8.41 1mm5A11 GLU 49 HA -0.01 0.21 0.88 -0.75 4.29 4.61 1mm5A11 GLU 49 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 1mm5A11 GLU 49 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1mm5A11 GLU 49 HG2 0.14 0.06 -0.01 -0.04 2.34 2.49 1mm5A11 GLU 49 HG3 0.27 -0.02 -0.14 -0.04 2.34 2.40 1mm5A11 ARG 50 H -0.03 0.24 0.20 -0.55 8.46 8.32 1mm5A11 ARG 50 HA 0.01 0.10 0.62 -0.75 4.34 4.31 1mm5A11 ARG 50 HB2 -0.13 -0.03 -0.06 -0.04 1.90 1.64 1mm5A11 ARG 50 HB3 -0.07 0.09 0.06 -0.04 1.80 1.85 1mm5A11 ARG 50 HG2 -0.01 0.05 0.14 -0.04 1.67 1.81 1mm5A11 ARG 50 HG3 -0.06 -0.03 -0.35 -0.04 1.67 1.19 1mm5A11 ARG 50 HD2 -0.02 -0.05 -0.11 -0.04 3.22 2.99 1mm5A11 ARG 50 HD3 -0.09 0.10 -0.08 -0.04 3.22 3.10 1mm5A11 PRO 51 HA 0.14 0.06 0.45 -0.51 4.44 4.58 1mm5A11 PRO 51 HB2 0.37 0.03 -0.04 -0.04 2.28 2.60 1mm5A11 PRO 51 HB3 0.16 0.02 0.10 -0.04 2.02 2.26 1mm5A11 PRO 51 HG2 0.35 0.03 0.02 -0.04 2.03 2.39 1mm5A11 PRO 51 HG3 0.10 0.04 0.04 -0.04 2.03 2.17 1mm5A11 PRO 51 HD2 0.06 0.13 0.21 -0.04 3.68 4.04 1mm5A11 PRO 51 HD3 0.06 0.12 0.15 -0.04 3.65 3.94 1mm5A11 TRP 52 H 0.29 0.13 0.15 -0.55 7.97 8.00 1mm5A11 TRP 52 HA -0.06 0.21 0.88 -0.75 4.62 4.90 1mm5A11 TRP 52 HB2 -0.02 -0.04 0.24 -0.04 3.23 3.37 1mm5A11 TRP 52 HB3 -0.07 0.01 0.16 -0.04 3.23 3.29 1mm5A11 TRP 52 HD1 0.01 -0.03 0.02 -0.04 7.22 7.18 1mm5A11 TRP 52 HE1 -0.00 -0.03 0.01 -0.04 10.20 10.14 1mm5A11 TRP 52 HE3 -0.10 0.03 -0.03 -0.04 7.59 7.45 1mm5A11 TRP 52 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.36 1mm5A11 TRP 52 HZ3 -0.08 -0.00 -0.00 -0.04 7.13 7.00 1mm5A11 TRP 52 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.09 1mm5A11 GLY 53 H -0.21 0.32 0.12 -0.55 8.43 8.11 1mm5A11 GLY 53 HA2 -0.41 0.21 0.98 -0.51 4.01 4.28 1mm5A11 GLY 53 HA3 -1.35 -0.03 0.34 -0.51 4.01 2.46 1mm5A11 GLY 54 H -0.52 0.50 0.35 -0.55 8.43 8.21 1mm5A11 GLY 54 HA2 -0.20 0.13 0.70 -0.51 4.01 4.14 1mm5A11 GLY 54 HA3 -0.16 0.03 0.36 -0.51 4.01 3.73 1mm5A11 GLY 55 H -0.07 0.51 0.38 -0.55 8.43 8.71 1mm5A11 GLY 55 HA2 0.21 0.04 0.77 -0.51 4.01 4.52 1mm5A11 GLY 55 HA3 0.19 0.17 0.63 -0.51 4.01 4.49 1mm5A11 PHE 56 H 0.38 0.21 0.15 -0.55 8.34 8.52 1mm5A11 PHE 56 HA 0.04 0.07 1.08 -0.75 4.62 5.05 1mm5A11 PHE 56 HB2 0.04 -0.06 0.02 -0.04 3.15 3.12 1mm5A11 PHE 56 HB3 0.06 0.04 0.13 -0.04 3.06 3.25 1mm5A11 PHE 56 HD2 0.03 -0.07 -0.22 -0.04 7.28 6.98 1mm5A11 PHE 56 HE2 -0.08 -0.01 -0.14 -0.04 7.38 7.11 1mm5A11 PHE 56 HZ -0.15 -0.00 -0.09 -0.04 7.32 7.04 1mm5A11 GLY 57 H 0.11 0.45 0.04 -0.55 8.43 8.48 1mm5A11 GLY 57 HA2 0.13 0.20 0.84 -0.51 4.01 4.67 1mm5A11 GLY 57 HA3 -0.33 0.00 0.19 -0.51 4.01 3.36 1mm5A11 LEU 58 H 0.03 0.40 0.10 -0.55 8.37 8.35 1mm5A11 LEU 58 HA -0.03 0.18 1.02 -0.75 4.35 4.77 1mm5A11 LEU 58 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 1mm5A11 LEU 58 HB3 -0.07 0.05 0.04 -0.04 1.64 1.62 1mm5A11 LEU 58 HG 0.09 -0.13 -0.43 -0.04 1.64 1.13 1mm5A11 LEU 58 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1mm5A11 LEU 58 HD23 0.05 0.03 0.04 -0.04 0.89 0.97 1mm5A11 SER 59 H -0.10 0.23 0.17 -0.55 8.46 8.21 1mm5A11 SER 59 HA -0.13 0.17 0.84 -0.75 4.49 4.62 1mm5A11 SER 59 HB2 -0.00 -0.05 -0.10 -0.04 3.95 3.76 1mm5A11 SER 59 HB3 -0.03 -0.06 -0.04 -0.04 3.93 3.75 1mm5A11 ARG 60 H -0.39 0.46 0.26 -0.55 8.46 8.23 1mm5A11 ARG 60 HA -0.94 0.12 0.70 -0.75 4.34 3.47 1mm5A11 ARG 60 HB2 -0.62 0.07 0.09 -0.04 1.90 1.40 1mm5A11 ARG 60 HB3 -0.55 0.09 -0.03 -0.04 1.80 1.27 1mm5A11 ARG 60 HG2 -0.24 -0.08 -0.13 -0.04 1.67 1.18 1mm5A11 ARG 60 HG3 -0.25 -0.05 -0.13 -0.04 1.67 1.20 1mm5A11 ARG 60 HD2 -0.40 -0.02 -0.08 -0.04 3.22 2.67 1mm5A11 ARG 60 HD3 -0.36 0.06 -0.06 -0.04 3.22 2.82 1mm5A11 TRP 61 H -1.36 0.18 0.21 -0.55 7.97 6.45 1mm5A11 TRP 61 HA -0.32 0.38 1.18 -0.75 4.62 5.10 1mm5A11 TRP 61 HB2 0.03 0.04 0.08 -0.04 3.23 3.33 1mm5A11 TRP 61 HB3 -0.47 0.03 0.04 -0.04 3.23 2.78 1mm5A11 TRP 61 HD1 -0.06 -0.03 -0.19 -0.04 7.22 6.90 1mm5A11 TRP 61 HE1 -0.10 0.01 -0.01 -0.04 10.20 10.06 1mm5A11 TRP 61 HE3 -0.95 0.01 -0.14 -0.04 7.59 6.47 1mm5A11 TRP 61 HZ2 -0.14 0.02 0.00 -0.04 7.44 7.28 1mm5A11 TRP 61 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 1mm5A11 TRP 61 HH2 -0.25 0.01 -0.01 -0.04 7.19 6.90 1mm5A11 ASP 62 H 0.16 0.61 0.37 -0.55 8.40 8.99 1mm5A11 ASP 62 HA 0.05 0.24 1.00 -0.75 4.63 5.16 1mm5A11 ASP 62 HB2 0.03 0.07 -0.07 -0.04 2.71 2.69 1mm5A11 ASP 62 HB3 -0.04 -0.11 0.02 -0.04 2.70 2.53 1mm5A11 GLU 63 H 0.06 0.23 0.17 -0.55 8.60 8.51 1mm5A11 GLU 63 HA 0.09 0.11 0.40 -0.75 4.29 4.15 1mm5A11 GLU 63 HB2 0.05 0.03 0.17 -0.04 2.09 2.30 1mm5A11 GLU 63 HB3 0.04 0.01 0.03 -0.04 1.99 2.04 1mm5A11 GLU 63 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 1mm5A11 GLU 63 HG3 0.05 0.02 0.12 -0.04 2.34 2.49 1mm5A11 LYS 64 H 0.03 -0.02 -0.56 -0.55 8.42 7.31 1mm5A11 LYS 64 HA 0.04 0.20 0.66 -0.75 4.32 4.47 1mm5A11 LYS 64 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1mm5A11 LYS 64 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 1mm5A11 LYS 64 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1mm5A11 LYS 64 HG3 0.02 0.04 0.12 -0.04 1.46 1.60 1mm5A11 LYS 64 HD2 0.04 0.05 0.03 -0.04 1.69 1.76 1mm5A11 LYS 64 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1mm5A11 LYS 64 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1mm5A11 LYS 64 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1mm5A11 GLY 65 H 0.08 0.29 -0.59 -0.55 8.43 7.67 1mm5A11 GLY 65 HA2 0.14 0.05 0.34 -0.51 4.01 4.03 1mm5A11 GLY 65 HA3 0.11 0.03 0.40 -0.51 4.01 4.05 1mm5A11 ASN 66 H 0.07 0.15 -0.02 -0.55 8.53 8.19 1mm5A11 ASN 66 HA -0.04 0.27 0.96 -0.75 4.76 5.20 1mm5A11 ASN 66 HB2 -0.21 -0.02 -0.10 -0.04 2.88 2.51 1mm5A11 ASN 66 HB3 -0.40 -0.07 -0.04 -0.04 2.79 2.24 1mm5A11 ASN 66 HD21 -0.55 -0.03 -0.05 -0.04 7.03 6.36 1mm5A11 ASN 66 HD22 -1.32 0.00 -0.03 -0.04 7.74 6.36 1mm5A11 TRP 67 H -0.00 0.26 0.25 -0.55 7.97 7.93 1mm5A11 TRP 67 HA 0.01 0.26 1.13 -0.75 4.62 5.27 1mm5A11 TRP 67 HB2 0.04 -0.10 -0.03 -0.04 3.23 3.09 1mm5A11 TRP 67 HB3 0.02 -0.02 0.10 -0.04 3.23 3.28 1mm5A11 TRP 67 HD1 0.07 -0.04 -0.26 -0.04 7.22 6.95 1mm5A11 TRP 67 HE1 0.08 -0.02 -0.17 -0.04 10.20 10.05 1mm5A11 TRP 67 HE3 0.13 0.02 -0.05 -0.04 7.59 7.65 1mm5A11 TRP 67 HZ2 0.12 -0.00 -0.13 -0.04 7.44 7.38 1mm5A11 TRP 67 HZ3 -0.06 -0.01 -0.04 -0.04 7.13 6.98 1mm5A11 TRP 67 HH2 -0.09 -0.00 -0.09 -0.04 7.19 6.97 1mm5A11 HIS 68 H -0.27 0.47 0.22 -0.55 8.41 8.28 1mm5A11 HIS 68 HA 0.12 0.14 0.69 -0.75 4.63 4.83 1mm5A11 HIS 68 HB2 -0.19 -0.08 0.10 -0.04 3.26 3.05 1mm5A11 HIS 68 HB3 0.03 0.04 0.06 -0.04 3.20 3.28 1mm5A11 HIS 68 HD2 0.19 0.03 -0.04 -0.04 6.97 7.11 1mm5A11 HIS 68 HE1 -0.24 -0.05 -0.17 -0.04 7.75 7.24 1mm5A11 GLY 69 H 0.24 0.45 0.33 -0.55 8.43 8.91 1mm5A11 GLY 69 HA2 0.07 0.13 0.89 -0.51 4.01 4.59 1mm5A11 GLY 69 HA3 0.20 0.00 0.20 -0.51 4.01 3.90 1mm5A11 LEU 70 H 0.01 0.56 0.26 -0.55 8.37 8.65 1mm5A11 LEU 70 HA -0.02 0.33 0.94 -0.75 4.35 4.84 1mm5A11 LEU 70 HB2 -0.10 0.20 0.22 -0.04 1.64 1.92 1mm5A11 LEU 70 HB3 -0.09 -0.05 0.08 -0.04 1.64 1.54 1mm5A11 LEU 70 HG -1.05 0.23 0.30 -0.04 1.64 1.08 1mm5A11 LEU 70 HD13 -0.37 -0.07 -0.16 -0.04 0.93 0.28 1mm5A11 LEU 70 HD23 -0.20 -0.03 0.03 -0.04 0.89 0.66 1mm5A11 TYR 71 H 0.23 0.13 0.39 -0.55 8.29 8.49 1mm5A11 TYR 71 HA 0.30 0.23 0.98 -0.75 4.56 5.33 1mm5A11 TYR 71 HB2 -0.00 -0.05 -0.32 -0.04 3.06 2.65 1mm5A11 TYR 71 HB3 -0.05 0.04 -0.17 -0.04 2.98 2.76 1mm5A11 TYR 71 HD2 -0.24 -0.06 -0.32 -0.04 7.15 6.49 1mm5A11 TYR 71 HE2 -0.18 0.02 -0.28 -0.04 6.85 6.37 1mm5A11 ALA 72 H 0.36 0.29 0.22 -0.55 8.40 8.72 1mm5A11 ALA 72 HA 0.19 0.42 0.84 -0.75 4.34 5.04 1mm5A11 ALA 72 HB3 0.19 0.01 0.02 -0.04 1.41 1.59 1mm5A11 MET 73 H 0.17 0.39 0.41 -0.55 8.47 8.89 1mm5A11 MET 73 HA 0.16 0.12 0.72 -0.75 4.52 4.77 1mm5A11 MET 73 HB2 0.25 -0.08 -0.24 -0.04 2.15 2.05 1mm5A11 MET 73 HB3 0.38 0.03 -0.08 -0.04 2.03 2.33 1mm5A11 MET 73 HG2 0.19 0.00 -0.10 -0.04 2.63 2.68 1mm5A11 MET 73 HG3 0.30 0.18 -0.06 -0.04 2.56 2.93 1mm5A11 MET 73 HE3 0.34 0.01 -0.28 -0.04 2.10 2.13 1mm5A11 ALA 74 H -0.03 0.31 0.18 -0.55 8.40 8.31 1mm5A11 ALA 74 HA 0.12 0.23 0.60 -0.75 4.34 4.54 1mm5A11 ALA 74 HB3 -0.14 0.02 0.01 -0.04 1.41 1.25 1mm5A11 PHE 75 H 0.17 0.24 0.24 -0.55 8.34 8.44 1mm5A11 PHE 75 HA -0.13 0.23 1.01 -0.75 4.62 4.98 1mm5A11 PHE 75 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 1mm5A11 PHE 75 HB3 -0.01 0.02 0.09 -0.04 3.06 3.12 1mm5A11 PHE 75 HD2 0.02 0.00 -0.20 -0.04 7.28 7.06 1mm5A11 PHE 75 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 1mm5A11 PHE 75 HZ 0.09 0.02 -0.10 -0.04 7.32 7.29 1mm5A11 LYS 76 H 0.11 0.24 0.21 -0.55 8.42 8.43 1mm5A11 LYS 76 HA 0.04 0.24 1.00 -0.75 4.32 4.84 1mm5A11 LYS 76 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 1mm5A11 LYS 76 HB3 -0.21 -0.00 -0.07 -0.04 1.79 1.47 1mm5A11 LYS 76 HG2 -0.04 0.03 0.05 -0.04 1.46 1.45 1mm5A11 LYS 76 HG3 0.03 -0.05 0.22 -0.04 1.46 1.62 1mm5A11 LYS 76 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.60 1mm5A11 LYS 76 HD3 0.06 0.05 -0.07 -0.04 1.68 1.68 1mm5A11 LYS 76 HE2 0.08 0.01 0.10 -0.04 2.99 3.14 1mm5A11 LYS 76 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1mm5A11 ASP 77 H 0.18 0.06 0.18 -0.55 8.40 8.28 1mm5A11 ASP 77 HA 0.13 0.17 0.55 -0.75 4.63 4.73 1mm5A11 ASP 77 HB2 0.16 0.13 0.11 -0.04 2.71 3.07 1mm5A11 ASP 77 HB3 0.19 -0.24 -0.02 -0.04 2.70 2.59 1mm5A11 SER 78 H 0.15 0.10 0.13 -0.55 8.46 8.30 1mm5A11 SER 78 HA 0.12 0.18 0.50 -0.75 4.49 4.54 1mm5A11 SER 78 HB2 0.14 -0.02 0.14 -0.04 3.95 4.17 1mm5A11 SER 78 HB3 0.24 -0.00 0.00 -0.04 3.93 4.13 1mm5A11 TRP 79 H 0.32 -0.09 -0.10 -0.55 7.97 7.55 1mm5A11 TRP 79 HA 0.05 0.25 0.83 -0.75 4.62 4.99 1mm5A11 TRP 79 HB2 0.04 -0.04 0.05 -0.04 3.23 3.24 1mm5A11 TRP 79 HB3 0.05 -0.04 0.10 -0.04 3.23 3.30 1mm5A11 TRP 79 HD1 0.03 0.01 -0.08 -0.04 7.22 7.14 1mm5A11 TRP 79 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.16 1mm5A11 TRP 79 HE3 0.03 -0.03 -0.11 -0.04 7.59 7.43 1mm5A11 TRP 79 HZ2 0.02 -0.01 0.00 -0.04 7.44 7.41 1mm5A11 TRP 79 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.09 1mm5A11 TRP 79 HH2 0.01 -0.01 0.00 -0.04 7.19 7.16 1mm5A11 ASN 80 H 0.33 0.02 -0.06 -0.55 8.53 8.27 1mm5A11 ASN 80 HA 0.20 0.08 0.37 -0.75 4.76 4.65 1mm5A11 ASN 80 HB2 0.11 0.15 -0.37 -0.04 2.88 2.73 1mm5A11 ASN 80 HB3 0.18 -0.03 0.08 -0.04 2.79 2.97 1mm5A11 ASN 80 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 1mm5A11 ASN 80 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1mm5A11 LYS 81 H 0.31 0.16 0.04 -0.55 8.42 8.38 1mm5A11 LYS 81 HA 0.20 0.10 0.55 -0.75 4.32 4.42 1mm5A11 LYS 81 HB2 0.16 -0.10 -0.35 -0.04 1.87 1.55 1mm5A11 LYS 81 HB3 0.15 -0.00 0.04 -0.04 1.79 1.94 1mm5A11 LYS 81 HG2 0.11 0.03 -0.02 -0.04 1.46 1.55 1mm5A11 LYS 81 HG3 0.11 0.09 0.19 -0.04 1.46 1.81 1mm5A11 LYS 81 HD2 0.07 0.02 0.03 -0.04 1.69 1.78 1mm5A11 LYS 81 HD3 0.09 -0.08 -0.01 -0.04 1.68 1.64 1mm5A11 LYS 81 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1mm5A11 LYS 81 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1mm5A11 TRP 82 H 0.36 0.15 0.14 -0.55 7.97 8.08 1mm5A11 TRP 82 HA 0.09 0.46 0.98 -0.75 4.62 5.40 1mm5A11 TRP 82 HB2 0.04 -0.04 0.18 -0.04 3.23 3.36 1mm5A11 TRP 82 HB3 0.06 0.04 0.01 -0.04 3.23 3.30 1mm5A11 TRP 82 HD1 0.06 -0.27 -0.28 -0.04 7.22 6.69 1mm5A11 TRP 82 HE1 0.04 0.01 -0.04 -0.04 10.20 10.17 1mm5A11 TRP 82 HE3 0.05 0.01 -0.02 -0.04 7.59 7.58 1mm5A11 TRP 82 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.46 1mm5A11 TRP 82 HZ3 0.08 -0.00 -0.02 -0.04 7.13 7.14 1mm5A11 TRP 82 HH2 0.11 0.02 0.02 -0.04 7.19 7.29 1mm5A11 GLU 83 H 0.15 0.33 0.23 -0.55 8.60 8.77 1mm5A11 GLU 83 HA 0.13 0.29 0.99 -0.75 4.29 4.94 1mm5A11 GLU 83 HB2 0.10 -0.12 0.18 -0.04 2.09 2.21 1mm5A11 GLU 83 HB3 0.05 0.19 0.10 -0.04 1.99 2.29 1mm5A11 GLU 83 HG2 0.03 0.00 -0.06 -0.04 2.34 2.28 1mm5A11 GLU 83 HG3 0.11 -0.05 -0.43 -0.04 2.34 1.92 1mm5A11 PRO 84 HA 0.14 0.32 0.76 -0.51 4.44 5.15 1mm5A11 PRO 84 HB2 0.11 0.03 0.06 -0.04 2.28 2.44 1mm5A11 PRO 84 HB3 0.15 -0.00 0.14 -0.04 2.02 2.27 1mm5A11 PRO 84 HG2 0.09 -0.03 0.04 -0.04 2.03 2.09 1mm5A11 PRO 84 HG3 0.11 0.02 0.04 -0.04 2.03 2.16 1mm5A11 PRO 84 HD2 0.10 0.18 0.14 -0.04 3.68 4.06 1mm5A11 PRO 84 HD3 0.17 0.23 -0.03 -0.04 3.65 3.98 1mm5A11 ILE 85 H 0.14 0.38 0.39 -0.55 8.25 8.61 1mm5A11 ILE 85 HA 0.07 0.30 0.96 -0.75 4.18 4.76 1mm5A11 ILE 85 HB 0.15 -0.12 -0.09 -0.04 1.89 1.79 1mm5A11 ILE 85 HG12 0.05 0.12 -0.21 -0.04 1.49 1.40 1mm5A11 ILE 85 HG13 0.16 -0.01 -0.57 -0.04 1.21 0.75 1mm5A11 ILE 85 HG23 0.01 0.04 -0.09 -0.04 0.93 0.84 1mm5A11 ILE 85 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1mm5A11 ALA 86 H 0.07 0.44 0.31 -0.55 8.40 8.68 1mm5A11 ALA 86 HA 0.17 0.49 0.89 -0.75 4.34 5.12 1mm5A11 ALA 86 HB3 0.20 0.00 0.01 -0.04 1.41 1.59 1mm5A11 GLY 87 H 0.14 0.36 0.41 -0.55 8.43 8.79 1mm5A11 GLY 87 HA2 0.02 0.43 1.08 -0.51 4.01 5.03 1mm5A11 GLY 87 HA3 0.16 -0.03 0.33 -0.51 4.01 3.96 1mm5A11 TYR 88 H 0.13 0.56 0.30 -0.55 8.29 8.73 1mm5A11 TYR 88 HA 0.15 0.17 0.86 -0.75 4.56 4.99 1mm5A11 TYR 88 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 1mm5A11 TYR 88 HB3 0.06 -0.02 0.06 -0.04 2.98 3.04 1mm5A11 TYR 88 HD2 0.09 -0.09 -0.21 -0.04 7.15 6.91 1mm5A11 TYR 88 HE2 0.07 -0.03 0.01 -0.04 6.85 6.85 1mm5A11 GLY 89 H 0.19 0.43 0.35 -0.55 8.43 8.85 1mm5A11 GLY 89 HA2 -0.06 0.04 0.63 -0.51 4.01 4.10 1mm5A11 GLY 89 HA3 -0.02 0.15 0.64 -0.51 4.01 4.28 1mm5A11 TRP 90 H -1.19 0.23 0.36 -0.55 7.97 6.82 1mm5A11 TRP 90 HA -0.16 0.24 1.04 -0.75 4.62 4.99 1mm5A11 TRP 90 HB2 -0.49 -0.02 0.13 -0.04 3.23 2.80 1mm5A11 TRP 90 HB3 -0.14 0.00 0.09 -0.04 3.23 3.14 1mm5A11 TRP 90 HD1 0.04 0.22 -0.47 -0.04 7.22 6.97 1mm5A11 TRP 90 HE1 0.34 0.01 -0.08 -0.04 10.20 10.43 1mm5A11 TRP 90 HE3 0.21 0.01 -0.00 -0.04 7.59 7.77 1mm5A11 TRP 90 HZ2 0.18 0.01 -0.04 -0.04 7.44 7.55 1mm5A11 TRP 90 HZ3 0.14 0.01 -0.01 -0.04 7.13 7.22 1mm5A11 TRP 90 HH2 0.13 0.00 -0.02 -0.04 7.19 7.25 1mm5A11 GLU 91 H 0.14 0.38 0.33 -0.55 8.60 8.89 1mm5A11 GLU 91 HA 0.07 0.10 0.69 -0.75 4.29 4.40 1mm5A11 GLU 91 HB2 0.11 -0.05 -0.29 -0.04 2.09 1.81 1mm5A11 GLU 91 HB3 0.11 0.05 -0.41 -0.04 1.99 1.70 1mm5A11 GLU 91 HG2 0.35 0.28 -0.14 -0.04 2.34 2.79 1mm5A11 GLU 91 HG3 0.28 -0.07 -0.37 -0.04 2.34 2.13 1mm5A11 SER 92 H 0.08 0.58 0.26 -0.55 8.46 8.83 1mm5A11 SER 92 HA 0.12 0.17 1.04 -0.75 4.49 5.07 1mm5A11 SER 92 HB2 0.05 0.00 0.27 -0.04 3.95 4.22 1mm5A11 SER 92 HB3 0.07 0.04 0.04 -0.04 3.93 4.03 1mm5A11 THR 93 H -0.05 0.19 0.09 -0.55 8.28 7.96 1mm5A11 THR 93 HA -0.14 0.20 0.92 -0.75 4.39 4.61 1mm5A11 THR 93 HB -0.77 0.03 -0.07 -0.04 4.32 3.47 1mm5A11 THR 93 HG23 -1.01 -0.00 -0.16 -0.04 1.22 0.01 1mm5A11 TRP 94 H 0.17 0.76 0.47 -0.55 7.97 8.82 1mm5A11 TRP 94 HA -0.02 0.15 0.94 -0.75 4.62 4.93 1mm5A11 TRP 94 HB2 -0.02 -0.01 -0.07 -0.04 3.23 3.09 1mm5A11 TRP 94 HB3 -0.02 -0.02 -0.09 -0.04 3.23 3.06 1mm5A11 TRP 94 HD1 -0.02 0.08 -0.10 -0.04 7.22 7.14 1mm5A11 TRP 94 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.16 1mm5A11 TRP 94 HE3 -0.02 -0.04 -0.18 -0.04 7.59 7.31 1mm5A11 TRP 94 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.38 1mm5A11 TRP 94 HZ3 -0.02 -0.07 -0.05 -0.04 7.13 6.95 1mm5A11 TRP 94 HH2 -0.01 -0.04 -0.01 -0.04 7.19 7.09 1mm5A11 ARG 95 H -0.49 0.17 0.18 -0.55 8.46 7.77 1mm5A11 ARG 95 HA -0.23 0.19 1.07 -0.75 4.34 4.61 1mm5A11 ARG 95 HB2 -0.47 -0.10 -0.01 -0.04 1.90 1.28 1mm5A11 ARG 95 HB3 -0.37 0.01 0.11 -0.04 1.80 1.50 1mm5A11 ARG 95 HG2 -0.57 0.27 0.13 -0.04 1.67 1.46 1mm5A11 ARG 95 HG3 -0.88 -0.05 -0.02 -0.04 1.67 0.68 1mm5A11 ARG 95 HD2 -0.23 0.29 -0.22 -0.04 3.22 3.02 1mm5A11 ARG 95 HD3 -0.18 -0.16 -0.23 -0.04 3.22 2.60 1mm5A11 PRO 96 HA 0.08 0.01 0.32 -0.51 4.44 4.34 1mm5A11 PRO 96 HB2 -0.05 -0.10 -0.04 -0.04 2.28 2.05 1mm5A11 PRO 96 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 1mm5A11 PRO 96 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 1mm5A11 PRO 96 HG3 0.04 0.02 0.01 -0.04 2.03 2.07 1mm5A11 PRO 96 HD2 -0.11 0.42 0.14 -0.04 3.68 4.09 1mm5A11 PRO 96 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1mm5A11 LEU 97 H 0.00 -0.02 0.20 -0.55 8.37 8.00 1mm5A11 LEU 97 HA -0.08 0.28 0.79 -0.75 4.35 4.59 1mm5A11 LEU 97 HB2 0.02 -0.09 0.17 -0.04 1.64 1.70 1mm5A11 LEU 97 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 1mm5A11 LEU 97 HG -0.05 0.07 0.07 -0.04 1.64 1.69 1mm5A11 LEU 97 HD13 0.05 0.02 -0.04 -0.04 0.93 0.92 1mm5A11 LEU 97 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1mm5A11 ALA 98 H -0.04 -0.08 0.14 -0.55 8.40 7.87 1mm5A11 ALA 98 HA -0.05 0.14 0.55 -0.75 4.34 4.22 1mm5A11 ALA 98 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1mm5A11 ASP 99 H -0.08 -0.10 -0.11 -0.55 8.40 7.56 1mm5A11 ASP 99 HA -0.06 0.10 0.53 -0.75 4.63 4.45 1mm5A11 ASP 99 HB2 -0.04 0.11 -0.03 -0.04 2.71 2.71 1mm5A11 ASP 99 HB3 0.03 -0.18 0.12 -0.04 2.70 2.63 1mm5A11 GLU 100 H 0.08 -0.10 0.13 -0.55 8.60 8.16 1mm5A11 GLU 100 HA -0.07 0.34 0.83 -0.75 4.29 4.63 1mm5A11 GLU 100 HB2 -0.01 0.06 -0.11 -0.04 2.09 1.98 1mm5A11 GLU 100 HB3 0.01 -0.15 0.13 -0.04 1.99 1.94 1mm5A11 GLU 100 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1mm5A11 GLU 100 HG3 -0.05 0.05 -0.00 -0.04 2.34 2.30 1mm5A11 ASN 101 H 0.08 0.04 0.19 -0.55 8.53 8.29 1mm5A11 ASN 101 HA 0.04 0.14 0.49 -0.75 4.76 4.67 1mm5A11 ASN 101 HB2 0.02 -0.03 0.16 -0.04 2.88 2.99 1mm5A11 ASN 101 HB3 0.02 -0.08 0.08 -0.04 2.79 2.78 1mm5A11 ASN 101 HD21 0.03 -0.10 0.11 -0.04 7.03 7.03 1mm5A11 ASN 101 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 1mm5A11 PHE 102 H 0.32 -0.18 -0.11 -0.55 8.34 7.82 1mm5A11 PHE 102 HA 0.11 0.26 0.60 -0.75 4.62 4.83 1mm5A11 PHE 102 HB2 -0.05 -0.15 0.09 -0.04 3.15 3.00 1mm5A11 PHE 102 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.06 1mm5A11 PHE 102 HD2 -0.03 -0.07 0.05 -0.04 7.28 7.19 1mm5A11 PHE 102 HE2 -0.13 0.01 -0.01 -0.04 7.38 7.20 1mm5A11 PHE 102 HZ -0.25 0.01 -0.02 -0.04 7.32 7.02 1mm5A11 HIS 103 H 0.16 0.54 0.46 -0.55 8.41 9.02 1mm5A11 HIS 103 HA 0.04 0.21 1.01 -0.75 4.63 5.13 1mm5A11 HIS 103 HB2 -0.02 0.05 0.00 -0.04 3.26 3.26 1mm5A11 HIS 103 HB3 -0.05 -0.03 -0.10 -0.04 3.20 2.98 1mm5A11 HIS 103 HD2 -0.12 0.10 -0.26 -0.04 6.97 6.65 1mm5A11 HIS 103 HE1 -0.11 -0.04 -0.06 -0.04 7.75 7.49 1mm5A11 LEU 104 H 0.19 0.60 0.38 -0.55 8.37 8.99 1mm5A11 LEU 104 HA 0.11 0.23 1.07 -0.75 4.35 5.01 1mm5A11 LEU 104 HB2 0.10 -0.04 0.06 -0.04 1.64 1.72 1mm5A11 LEU 104 HB3 0.12 -0.03 -0.11 -0.04 1.64 1.59 1mm5A11 LEU 104 HG 0.16 0.26 0.17 -0.04 1.64 2.19 1mm5A11 LEU 104 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.78 1mm5A11 LEU 104 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.86 1mm5A11 GLY 105 H 0.08 0.27 0.26 -0.55 8.43 8.49 1mm5A11 GLY 105 HA2 0.04 0.36 1.02 -0.51 4.01 4.91 1mm5A11 GLY 105 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 1mm5A11 LEU 106 H 0.05 0.43 0.35 -0.55 8.37 8.65 1mm5A11 LEU 106 HA 0.08 0.21 1.13 -0.75 4.35 5.01 1mm5A11 LEU 106 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.58 1mm5A11 LEU 106 HB3 0.03 -0.01 0.14 -0.04 1.64 1.76 1mm5A11 LEU 106 HG 0.04 0.05 0.14 -0.04 1.64 1.82 1mm5A11 LEU 106 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 1mm5A11 LEU 106 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.73 1mm5A11 GLY 107 H 0.09 0.50 0.40 -0.55 8.43 8.87 1mm5A11 GLY 107 HA2 0.14 0.01 0.49 -0.51 4.01 4.14 1mm5A11 GLY 107 HA3 0.05 0.14 0.70 -0.51 4.01 4.38 1mm5A11 PHE 108 H -0.31 0.55 0.39 -0.55 8.34 8.41 1mm5A11 PHE 108 HA 0.05 0.14 1.12 -0.75 4.62 5.18 1mm5A11 PHE 108 HB2 0.00 0.03 0.02 -0.04 3.15 3.15 1mm5A11 PHE 108 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 1mm5A11 PHE 108 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 1mm5A11 PHE 108 HE2 -0.11 0.03 0.05 -0.04 7.38 7.31 1mm5A11 PHE 108 HZ -0.44 0.02 0.04 -0.04 7.32 6.90 1mm5A11 THR 109 H 0.12 0.53 0.31 -0.55 8.28 8.69 1mm5A11 THR 109 HA 0.05 0.10 0.90 -0.75 4.39 4.68 1mm5A11 THR 109 HB -0.16 -0.02 -0.17 -0.04 4.32 3.92 1mm5A11 THR 109 HG23 0.20 0.01 -0.38 -0.04 1.22 1.02 1mm5A11 ALA 110 H 0.04 0.24 -0.06 -0.55 8.40 8.08 1mm5A11 ALA 110 HA -0.03 0.45 1.07 -0.75 4.34 5.08 1mm5A11 ALA 110 HB3 0.06 0.01 0.09 -0.04 1.41 1.52 1mm5A11 GLY 111 H -0.12 0.49 0.29 -0.55 8.43 8.55 1mm5A11 GLY 111 HA2 -0.14 0.28 1.06 -0.51 4.01 4.70 1mm5A11 GLY 111 HA3 -0.23 0.01 0.31 -0.51 4.01 3.59 1mm5A11 VAL 112 H -0.01 0.71 0.32 -0.55 8.24 8.71 1mm5A11 VAL 112 HA -0.01 0.39 0.57 -0.75 4.13 4.33 1mm5A11 VAL 112 HB 0.03 -0.04 -0.38 -0.04 2.12 1.69 1mm5A11 VAL 112 HG13 0.02 0.00 -0.34 -0.04 0.97 0.61 1mm5A11 VAL 112 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 1mm5A11 THR 113 H -0.01 0.46 0.11 -0.55 8.28 8.30 1mm5A11 THR 113 HA -0.00 0.17 0.89 -0.75 4.39 4.70 1mm5A11 THR 113 HB -0.03 0.03 -0.04 -0.04 4.32 4.25 1mm5A11 THR 113 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 1mm5A11 ALA 114 H 0.04 0.48 0.25 -0.55 8.40 8.62 1mm5A11 ALA 114 HA 0.06 0.15 0.69 -0.75 4.34 4.48 1mm5A11 ALA 114 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1mm5A11 ARG 115 H 0.08 0.60 0.27 -0.55 8.46 8.86 1mm5A11 ARG 115 HA 0.05 0.07 0.64 -0.75 4.34 4.35 1mm5A11 ARG 115 HB2 -0.03 0.06 -0.39 -0.04 1.90 1.49 1mm5A11 ARG 115 HB3 -0.08 -0.02 -0.06 -0.04 1.80 1.59 1mm5A11 ARG 115 HG2 -0.02 -0.15 0.07 -0.04 1.67 1.53 1mm5A11 ARG 115 HG3 -0.02 0.04 0.04 -0.04 1.67 1.69 1mm5A11 ARG 115 HD2 -0.24 0.03 -0.08 -0.04 3.22 2.89 1mm5A11 ARG 115 HD3 -0.22 -0.04 -0.07 -0.04 3.22 2.85 1mm5A11 ASP 116 H 0.06 0.09 0.13 -0.55 8.40 8.13 1mm5A11 ASP 116 HA 0.07 0.03 0.34 -0.75 4.63 4.31 1mm5A11 ASP 116 HB2 0.25 0.07 0.02 -0.04 2.71 3.01 1mm5A11 ASP 116 HB3 0.16 -0.05 0.13 -0.04 2.70 2.90 1mm5A11 ASN 117 H 0.08 0.20 0.09 -0.55 8.53 8.36 1mm5A11 ASN 117 HA -0.14 0.15 0.79 -0.75 4.76 4.81 1mm5A11 ASN 117 HB2 -0.11 -0.02 -0.16 -0.04 2.88 2.55 1mm5A11 ASN 117 HB3 -0.13 0.02 0.04 -0.04 2.79 2.69 1mm5A11 ASN 117 HD21 -0.47 -0.01 -0.03 -0.04 7.03 6.48 1mm5A11 ASN 117 HD22 -0.78 0.01 -0.01 -0.04 7.74 6.91 1mm5A11 TRP 118 H -0.10 0.18 0.07 -0.55 7.97 7.57 1mm5A11 TRP 118 HA 0.01 0.03 0.33 -0.75 4.62 4.22 1mm5A11 TRP 118 HB2 0.01 0.21 -0.11 -0.04 3.23 3.30 1mm5A11 TRP 118 HB3 -0.00 0.02 0.24 -0.04 3.23 3.45 1mm5A11 TRP 118 HD1 0.00 0.00 0.05 -0.04 7.22 7.23 1mm5A11 TRP 118 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 1mm5A11 TRP 118 HE3 0.01 0.04 -0.06 -0.04 7.59 7.55 1mm5A11 TRP 118 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 1mm5A11 TRP 118 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1mm5A11 TRP 118 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1mm5A11 ASN 119 H 0.12 -0.02 -0.11 -0.55 8.53 7.97 1mm5A11 ASN 119 HA -0.02 0.08 0.38 -0.75 4.76 4.45 1mm5A11 ASN 119 HB2 -0.12 -0.01 0.02 -0.04 2.88 2.73 1mm5A11 ASN 119 HB3 0.06 0.31 0.03 -0.04 2.79 3.15 1mm5A11 ASN 119 HD21 0.13 0.03 -0.09 -0.04 7.03 7.06 1mm5A11 ASN 119 HD22 0.29 -0.07 -0.08 -0.04 7.74 7.84 1mm5A11 TYR 120 H 0.14 0.07 -0.09 -0.55 8.29 7.85 1mm5A11 TYR 120 HA 0.03 0.23 0.92 -0.75 4.56 4.99 1mm5A11 TYR 120 HB2 0.03 0.01 -0.04 -0.04 3.06 3.02 1mm5A11 TYR 120 HB3 0.02 0.00 0.15 -0.04 2.98 3.11 1mm5A11 TYR 120 HD2 0.02 -0.00 -0.08 -0.04 7.15 7.06 1mm5A11 TYR 120 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 1mm5A11 ILE 121 H 0.06 0.09 -0.18 -0.55 8.25 7.68 1mm5A11 ILE 121 HA 0.06 0.05 0.44 -0.75 4.18 3.98 1mm5A11 ILE 121 HB 0.04 0.11 0.03 -0.04 1.89 2.03 1mm5A11 ILE 121 HG12 0.04 -0.06 -0.03 -0.04 1.49 1.40 1mm5A11 ILE 121 HG13 0.04 0.04 -0.10 -0.04 1.21 1.15 1mm5A11 ILE 121 HG23 0.07 -0.02 0.01 -0.04 0.93 0.95 1mm5A11 ILE 121 HD13 0.03 0.02 -0.06 -0.04 0.88 0.82 1mm5A11 PRO 122 HA 0.04 0.19 -0.23 -0.51 4.44 3.93 1mm5A11 PRO 122 HB2 0.03 0.00 -0.14 -0.04 2.28 2.14 1mm5A11 PRO 122 HB3 0.05 0.04 -0.18 -0.04 2.02 1.88 1mm5A11 PRO 122 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 1mm5A11 PRO 122 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1mm5A11 PRO 122 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 1mm5A11 PRO 122 HD3 0.04 0.13 0.17 -0.04 3.65 3.95 1mm5A11 LEU 123 H 0.03 0.39 0.21 -0.55 8.37 8.45 1mm5A11 LEU 123 HA 0.02 0.17 0.85 -0.75 4.35 4.64 1mm5A11 LEU 123 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 1mm5A11 LEU 123 HB3 0.01 -0.07 0.23 -0.04 1.64 1.77 1mm5A11 LEU 123 HG 0.01 0.08 0.04 -0.04 1.64 1.73 1mm5A11 LEU 123 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1mm5A11 LEU 123 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1mm5A11 PRO 124 HA -0.01 0.12 0.17 -0.51 4.44 4.21 1mm5A11 PRO 124 HB2 -0.02 -0.02 -0.08 -0.04 2.28 2.12 1mm5A11 PRO 124 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.91 1mm5A11 PRO 124 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 1mm5A11 PRO 124 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.97 1mm5A11 PRO 124 HD2 -0.01 0.05 0.20 -0.04 3.68 3.89 1mm5A11 PRO 124 HD3 0.00 0.47 0.28 -0.04 3.65 4.36 1mm5A11 VAL 125 H -0.03 0.13 0.11 -0.55 8.24 7.89 1mm5A11 VAL 125 HA -0.03 0.07 0.74 -0.75 4.13 4.15 1mm5A11 VAL 125 HB -0.05 -0.01 0.01 -0.04 2.12 2.02 1mm5A11 VAL 125 HG13 -0.04 0.08 -0.10 -0.04 0.97 0.87 1mm5A11 VAL 125 HG23 -0.10 -0.06 0.16 -0.04 0.95 0.91 1mm5A11 LEU 126 H -0.03 0.15 0.12 -0.55 8.37 8.07 1mm5A11 LEU 126 HA 0.01 0.12 0.69 -0.75 4.35 4.41 1mm5A11 LEU 126 HB2 -0.02 0.01 0.00 -0.04 1.64 1.59 1mm5A11 LEU 126 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1mm5A11 LEU 126 HG -0.02 0.01 0.23 -0.04 1.64 1.82 1mm5A11 LEU 126 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 1mm5A11 LEU 126 HD23 -0.03 -0.00 0.05 -0.04 0.89 0.86 1mm5A11 LEU 127 H 0.02 0.50 0.38 -0.55 8.37 8.72 1mm5A11 LEU 127 HA 0.03 0.13 0.82 -0.75 4.35 4.57 1mm5A11 LEU 127 HB2 -0.05 -0.00 0.02 -0.04 1.64 1.57 1mm5A11 LEU 127 HB3 0.01 0.09 0.09 -0.04 1.64 1.79 1mm5A11 LEU 127 HG -0.02 0.20 -0.22 -0.04 1.64 1.55 1mm5A11 LEU 127 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1mm5A11 LEU 127 HD23 0.01 0.00 0.18 -0.04 0.89 1.05 1mm5A11 PRO 128 HA 0.12 0.10 0.70 -0.51 4.44 4.85 1mm5A11 PRO 128 HB2 0.09 -0.04 0.13 -0.04 2.28 2.41 1mm5A11 PRO 128 HB3 0.04 0.04 0.17 -0.04 2.02 2.23 1mm5A11 PRO 128 HG2 0.08 -0.00 0.14 -0.04 2.03 2.20 1mm5A11 PRO 128 HG3 0.06 0.02 0.13 -0.04 2.03 2.19 1mm5A11 PRO 128 HD2 0.10 0.35 0.41 -0.04 3.68 4.50 1mm5A11 PRO 128 HD3 0.06 0.12 0.32 -0.04 3.65 4.11 1mm5A11 LEU 129 H 0.12 0.50 0.46 -0.55 8.37 8.91 1mm5A11 LEU 129 HA 0.20 0.34 0.96 -0.75 4.35 5.10 1mm5A11 LEU 129 HB2 0.07 0.05 -0.25 -0.04 1.64 1.47 1mm5A11 LEU 129 HB3 0.13 -0.07 -0.12 -0.04 1.64 1.55 1mm5A11 LEU 129 HG 0.15 0.15 -0.05 -0.04 1.64 1.84 1mm5A11 LEU 129 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 1mm5A11 LEU 129 HD23 0.23 -0.01 -0.22 -0.04 0.89 0.85 1mm5A11 ALA 130 H 0.20 0.46 0.41 -0.55 8.40 8.92 1mm5A11 ALA 130 HA 0.13 0.13 0.89 -0.75 4.34 4.74 1mm5A11 ALA 130 HB3 0.14 -0.04 0.14 -0.04 1.41 1.60 1mm5A11 SER 131 H 0.11 0.54 0.29 -0.55 8.46 8.85 1mm5A11 SER 131 HA 0.16 0.31 1.11 -0.75 4.49 5.31 1mm5A11 SER 131 HB2 0.14 -0.04 -0.18 -0.04 3.95 3.83 1mm5A11 SER 131 HB3 0.05 -0.03 -0.02 -0.04 3.93 3.88 1mm5A11 VAL 132 H 0.15 0.74 0.35 -0.55 8.24 8.93 1mm5A11 VAL 132 HA 0.11 0.37 1.09 -0.75 4.13 4.95 1mm5A11 VAL 132 HB 0.13 0.03 0.11 -0.04 2.12 2.35 1mm5A11 VAL 132 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.85 1mm5A11 VAL 132 HG23 0.14 0.01 -0.00 -0.04 0.95 1.05 1mm5A11 GLY 133 H 0.10 0.53 0.38 -0.55 8.43 8.90 1mm5A11 GLY 133 HA2 -0.05 0.01 0.42 -0.51 4.01 3.88 1mm5A11 GLY 133 HA3 -0.08 0.16 0.60 -0.51 4.01 4.19 1mm5A11 TYR 134 H -0.42 0.63 0.28 -0.55 8.29 8.23 1mm5A11 TYR 134 HA -0.10 0.29 0.53 -0.75 4.56 4.53 1mm5A11 TYR 134 HB2 -0.33 -0.10 -0.10 -0.04 3.06 2.48 1mm5A11 TYR 134 HB3 -0.63 0.09 -0.14 -0.04 2.98 2.27 1mm5A11 TYR 134 HD2 -0.32 0.02 -0.29 -0.04 7.15 6.52 1mm5A11 TYR 134 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.64 1mm5A11 GLY 135 H 0.05 0.19 0.18 -0.55 8.43 8.30 1mm5A11 GLY 135 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1mm5A11 GLY 135 HA3 0.04 0.08 0.46 -0.51 4.01 4.07 1mm5A11 PRO 136 HA -0.03 0.10 0.54 -0.51 4.44 4.54 1mm5A11 PRO 136 HB2 0.08 0.02 0.28 -0.04 2.28 2.62 1mm5A11 PRO 136 HB3 -0.03 0.02 0.15 -0.04 2.02 2.12 1mm5A11 PRO 136 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 1mm5A11 PRO 136 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1mm5A11 PRO 136 HD2 0.01 0.17 0.20 -0.04 3.68 4.01 1mm5A11 PRO 136 HD3 0.01 0.04 0.22 -0.04 3.65 3.88 1mm5A11 VAL 137 H -0.17 0.37 -0.83 -0.55 8.24 7.06 1mm5A11 VAL 137 HA -0.43 0.14 0.86 -0.75 4.13 3.94 1mm5A11 VAL 137 HB -0.58 0.01 0.12 -0.04 2.12 1.63 1mm5A11 VAL 137 HG13 -0.20 -0.00 -0.08 -0.04 0.97 0.65 1mm5A11 VAL 137 HG23 -0.12 0.05 -0.20 -0.04 0.95 0.64 1mm5A11 THR 138 H -0.36 0.36 0.23 -0.55 8.28 7.96 1mm5A11 THR 138 HA -0.07 0.11 0.92 -0.75 4.39 4.59 1mm5A11 THR 138 HB -0.13 0.14 0.06 -0.04 4.32 4.35 1mm5A11 THR 138 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 1mm5A11 PHE 139 H 0.13 0.47 0.23 -0.55 8.34 8.61 1mm5A11 PHE 139 HA 0.03 0.30 1.13 -0.75 4.62 5.33 1mm5A11 PHE 139 HB2 -0.03 0.04 0.17 -0.04 3.15 3.29 1mm5A11 PHE 139 HB3 0.06 -0.05 0.03 -0.04 3.06 3.06 1mm5A11 PHE 139 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.18 1mm5A11 PHE 139 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.25 1mm5A11 PHE 139 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.18 1mm5A11 GLN 140 H 0.17 0.38 0.32 -0.55 8.47 8.79 1mm5A11 GLN 140 HA 0.23 0.35 1.17 -0.75 4.36 5.36 1mm5A11 GLN 140 HB2 0.35 -0.11 0.02 -0.04 2.15 2.37 1mm5A11 GLN 140 HB3 0.25 0.05 0.01 -0.04 2.02 2.29 1mm5A11 GLN 140 HG2 0.24 0.04 -0.44 -0.04 2.40 2.20 1mm5A11 GLN 140 HG3 0.35 -0.01 -0.33 -0.04 2.39 2.37 1mm5A11 GLN 140 HE21 0.25 0.01 -0.26 -0.04 6.97 6.93 1mm5A11 GLN 140 HE22 0.29 -0.01 -0.25 -0.04 7.69 7.67 1mm5A11 MET 141 H 0.22 0.50 0.37 -0.55 8.47 9.01 1mm5A11 MET 141 HA 0.23 0.46 1.14 -0.75 4.52 5.60 1mm5A11 MET 141 HB2 0.22 -0.03 0.06 -0.04 2.15 2.35 1mm5A11 MET 141 HB3 0.21 -0.00 -0.04 -0.04 2.03 2.16 1mm5A11 MET 141 HG2 0.10 0.02 0.04 -0.04 2.63 2.76 1mm5A11 MET 141 HG3 0.20 0.02 -0.22 -0.04 2.56 2.51 1mm5A11 MET 141 HE3 0.09 -0.00 -0.10 -0.04 2.10 2.06 1mm5A11 THR 142 H 0.18 0.21 0.38 -0.55 8.28 8.51 1mm5A11 THR 142 HA 0.27 0.35 1.16 -0.75 4.39 5.42 1mm5A11 THR 142 HB 0.12 -0.06 -0.00 -0.04 4.32 4.34 1mm5A11 THR 142 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1mm5A11 TYR 143 H 0.35 0.51 0.30 -0.55 8.29 8.90 1mm5A11 TYR 143 HA 0.17 0.34 1.05 -0.75 4.56 5.37 1mm5A11 TYR 143 HB2 0.10 0.00 0.10 -0.04 3.06 3.23 1mm5A11 TYR 143 HB3 0.12 -0.07 -0.02 -0.04 2.98 2.97 1mm5A11 TYR 143 HD2 0.20 -0.02 -0.23 -0.04 7.15 7.06 1mm5A11 TYR 143 HE2 0.12 0.00 -0.16 -0.04 6.85 6.76 1mm5A11 ILE 144 H 0.05 0.20 0.20 -0.55 8.25 8.16 1mm5A11 ILE 144 HA 0.03 0.29 1.03 -0.75 4.18 4.78 1mm5A11 ILE 144 HB -0.04 -0.28 0.29 -0.04 1.89 1.82 1mm5A11 ILE 144 HG12 0.05 0.20 -0.11 -0.04 1.49 1.59 1mm5A11 ILE 144 HG13 0.05 -0.02 -0.05 -0.04 1.21 1.15 1mm5A11 ILE 144 HG23 -0.03 0.03 0.00 -0.04 0.93 0.90 1mm5A11 ILE 144 HD13 0.05 0.06 -0.23 -0.04 0.88 0.71 1mm5A11 PRO 145 HA -0.20 -0.02 0.46 -0.51 4.44 4.16 1mm5A11 PRO 145 HB2 -0.06 0.05 0.04 -0.04 2.28 2.27 1mm5A11 PRO 145 HB3 0.07 0.02 0.09 -0.04 2.02 2.17 1mm5A11 PRO 145 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1mm5A11 PRO 145 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1mm5A11 PRO 145 HD2 0.02 0.16 0.33 -0.04 3.68 4.15 1mm5A11 PRO 145 HD3 0.08 0.20 -0.06 -0.04 3.65 3.84 1mm5A11 GLY 146 H -1.05 0.15 0.05 -0.55 8.43 7.04 1mm5A11 GLY 146 HA2 -0.20 0.14 0.37 -0.51 4.01 3.81 1mm5A11 GLY 146 HA3 -0.23 0.04 0.57 -0.51 4.01 3.87 1mm5A11 THR 147 H -0.21 0.11 0.19 -0.55 8.28 7.81 1mm5A11 THR 147 HA 0.03 0.27 0.70 -0.75 4.39 4.64 1mm5A11 THR 147 HB -0.04 0.11 0.13 -0.04 4.32 4.47 1mm5A11 THR 147 HG23 -0.07 -0.02 0.14 -0.04 1.22 1.23 1mm5A11 TYR 148 H -0.32 -0.04 -0.00 -0.55 8.29 7.38 1mm5A11 TYR 148 HA -0.01 0.02 0.21 -0.75 4.56 4.02 1mm5A11 TYR 148 HB2 -0.01 0.28 0.13 -0.04 3.06 3.42 1mm5A11 TYR 148 HB3 0.00 0.02 0.13 -0.04 2.98 3.09 1mm5A11 TYR 148 HD2 0.01 0.12 -0.24 -0.04 7.15 7.00 1mm5A11 TYR 148 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 1mm5A11 ASN 149 H -0.01 -0.26 -0.46 -0.55 8.53 7.26 1mm5A11 ASN 149 HA 0.01 0.29 0.87 -0.75 4.76 5.18 1mm5A11 ASN 149 HB2 -0.00 -0.11 0.01 -0.04 2.88 2.73 1mm5A11 ASN 149 HB3 -0.03 0.04 -0.07 -0.04 2.79 2.69 1mm5A11 ASN 149 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 1mm5A11 ASN 149 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 1mm5A11 ASN 150 H -0.07 -0.20 0.11 -0.55 8.53 7.82 1mm5A11 ASN 150 HA -0.14 0.32 0.89 -0.75 4.76 5.07 1mm5A11 ASN 150 HB2 -0.15 0.09 0.04 -0.04 2.88 2.82 1mm5A11 ASN 150 HB3 -0.15 0.03 -0.02 -0.04 2.79 2.61 1mm5A11 ASN 150 HD21 -0.07 0.06 -0.01 -0.04 7.03 6.96 1mm5A11 ASN 150 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 1mm5A11 GLY 151 H -0.10 -0.34 0.05 -0.55 8.43 7.50 1mm5A11 GLY 151 HA2 -0.11 0.17 0.33 -0.51 4.01 3.89 1mm5A11 GLY 151 HA3 -0.13 -0.14 0.39 -0.51 4.01 3.63 1mm5A11 ASN 152 H -0.14 0.19 0.14 -0.55 8.53 8.17 1mm5A11 ASN 152 HA -0.10 -0.00 0.33 -0.75 4.76 4.22 1mm5A11 ASN 152 HB2 -0.11 0.17 -0.50 -0.04 2.88 2.40 1mm5A11 ASN 152 HB3 -0.19 0.02 0.10 -0.04 2.79 2.68 1mm5A11 ASN 152 HD21 0.17 -0.01 -0.06 -0.04 7.03 7.09 1mm5A11 ASN 152 HD22 0.13 0.03 -0.07 -0.04 7.74 7.80 1mm5A11 VAL 153 H -0.16 0.07 0.17 -0.55 8.24 7.76 1mm5A11 VAL 153 HA -0.39 0.23 0.91 -0.75 4.13 4.13 1mm5A11 VAL 153 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 1mm5A11 VAL 153 HG13 -0.06 0.02 0.03 -0.04 0.97 0.92 1mm5A11 VAL 153 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.67 1mm5A11 TYR 154 H -0.26 0.18 0.21 -0.55 8.29 7.87 1mm5A11 TYR 154 HA -0.16 0.51 1.08 -0.75 4.56 5.23 1mm5A11 TYR 154 HB2 -0.04 -0.05 0.07 -0.04 3.06 3.00 1mm5A11 TYR 154 HB3 -0.13 0.01 0.07 -0.04 2.98 2.89 1mm5A11 TYR 154 HD2 -0.46 0.07 -0.06 -0.04 7.15 6.66 1mm5A11 TYR 154 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.60 1mm5A11 PHE 155 H 0.22 0.25 0.34 -0.55 8.34 8.60 1mm5A11 PHE 155 HA 0.17 0.13 1.05 -0.75 4.62 5.21 1mm5A11 PHE 155 HB2 0.01 0.01 -0.06 -0.04 3.15 3.08 1mm5A11 PHE 155 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 1mm5A11 PHE 155 HD2 0.13 0.04 -0.14 -0.04 7.28 7.27 1mm5A11 PHE 155 HE2 0.20 -0.00 -0.08 -0.04 7.38 7.45 1mm5A11 PHE 155 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 1mm5A11 ALA 156 H 0.32 0.32 0.32 -0.55 8.40 8.82 1mm5A11 ALA 156 HA 0.42 0.39 1.13 -0.75 4.34 5.53 1mm5A11 ALA 156 HB3 0.40 -0.05 0.13 -0.04 1.41 1.86 1mm5A11 TRP 157 H 0.39 0.46 0.40 -0.55 7.97 8.68 1mm5A11 TRP 157 HA 0.00 0.05 1.06 -0.75 4.62 4.97 1mm5A11 TRP 157 HB2 0.08 0.01 -0.09 -0.04 3.23 3.19 1mm5A11 TRP 157 HB3 0.04 0.02 -0.08 -0.04 3.23 3.17 1mm5A11 TRP 157 HD1 -0.19 0.04 -0.11 -0.04 7.22 6.91 1mm5A11 TRP 157 HE1 -0.15 -0.00 -0.18 -0.04 10.20 9.82 1mm5A11 TRP 157 HE3 0.23 0.20 -0.21 -0.04 7.59 7.76 1mm5A11 TRP 157 HZ2 0.04 0.01 -0.14 -0.04 7.44 7.31 1mm5A11 TRP 157 HZ3 0.36 0.02 -0.07 -0.04 7.13 7.39 1mm5A11 TRP 157 HH2 0.05 0.02 -0.07 -0.04 7.19 7.14 1mm5A11 MET 158 H -0.65 0.32 0.30 -0.55 8.47 7.90 1mm5A11 MET 158 HA -0.60 0.25 1.11 -0.75 4.52 4.54 1mm5A11 MET 158 HB2 -0.46 -0.08 -0.02 -0.04 2.15 1.55 1mm5A11 MET 158 HB3 -0.37 0.15 0.11 -0.04 2.03 1.88 1mm5A11 MET 158 HG2 -0.30 -0.01 -0.11 -0.04 2.63 2.16 1mm5A11 MET 158 HG3 -0.51 0.01 0.12 -0.04 2.56 2.13 1mm5A11 MET 158 HE3 0.16 -0.00 -0.06 -0.04 2.10 2.16 1mm5A11 ARG 159 H -0.37 0.41 0.27 -0.55 8.46 8.22 1mm5A11 ARG 159 HA -0.16 0.34 0.82 -0.75 4.34 4.57 1mm5A11 ARG 159 HB2 0.00 0.01 -0.31 -0.04 1.90 1.56 1mm5A11 ARG 159 HB3 -0.10 -0.03 -0.10 -0.04 1.80 1.53 1mm5A11 ARG 159 HG2 -0.18 0.03 -0.39 -0.04 1.67 1.09 1mm5A11 ARG 159 HG3 -0.61 -0.03 -0.17 -0.04 1.67 0.82 1mm5A11 ARG 159 HD2 -0.09 -0.01 -0.24 -0.04 3.22 2.84 1mm5A11 ARG 159 HD3 -0.05 -0.02 -0.25 -0.04 3.22 2.85 1mm5A11 PHE 160 H 0.01 0.44 0.28 -0.55 8.34 8.51 1mm5A11 PHE 160 HA -0.08 0.19 0.95 -0.75 4.62 4.93 1mm5A11 PHE 160 HB2 0.07 0.02 0.11 -0.04 3.15 3.31 1mm5A11 PHE 160 HB3 0.22 0.04 -0.08 -0.04 3.06 3.20 1mm5A11 PHE 160 HD2 -0.09 -0.02 0.05 -0.04 7.28 7.18 1mm5A11 PHE 160 HE2 -0.06 0.07 0.08 -0.04 7.38 7.43 1mm5A11 PHE 160 HZ -0.03 -0.04 0.04 -0.04 7.32 7.24 1mm5A11 GLN 161 H 0.08 0.20 0.11 -0.55 8.47 8.32 1mm5A11 GLN 161 HA 0.07 0.15 0.91 -0.75 4.36 4.74 1mm5A11 GLN 161 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.16 1mm5A11 GLN 161 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.89 1mm5A11 GLN 161 HG2 -0.00 -0.00 -0.08 -0.04 2.40 2.27 1mm5A11 GLN 161 HG3 0.02 0.01 -0.17 -0.04 2.39 2.20 1mm5A11 GLN 161 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.82 1mm5A11 GLN 161 HE22 0.03 -0.02 -0.11 -0.04 7.69 7.56 1mm5A11 PHE 162 H 0.25 0.71 0.42 -0.55 8.34 9.16 1mm5A11 PHE 162 HA 0.05 0.15 0.92 -0.75 4.62 4.99 1mm5A11 PHE 162 HB2 0.16 0.04 -0.08 -0.04 3.15 3.23 1mm5A11 PHE 162 HB3 0.26 0.00 -0.07 -0.04 3.06 3.22 1mm5A11 PHE 162 HD2 0.06 0.00 -0.18 -0.04 7.28 7.12 1mm5A11 PHE 162 HE2 -0.16 -0.02 -0.05 -0.04 7.38 7.10 1mm5A11 PHE 162 HZ -0.30 -0.02 -0.03 -0.04 7.32 6.94 1mm5A11 LEU 163 H 0.18 0.26 0.16 -0.55 8.37 8.43 1mm5A11 LEU 163 HA 0.36 0.11 0.80 -0.75 4.35 4.87 1mm5A11 LEU 163 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.61 1mm5A11 LEU 163 HB3 0.11 0.02 -0.01 -0.04 1.64 1.72 1mm5A11 LEU 163 HG 0.04 0.08 -0.22 -0.04 1.64 1.50 1mm5A11 LEU 163 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1mm5A11 LEU 163 HD23 0.27 -0.03 0.16 -0.04 0.89 1.25 1mm5A11 GLU 164 H 0.26 0.17 0.11 -0.55 8.60 8.59 1mm5A11 GLU 164 HA 0.07 0.03 0.36 -0.75 4.29 3.99 1mm5A11 GLU 164 HB2 0.03 -0.06 -0.22 -0.04 2.09 1.79 1mm5A11 GLU 164 HB3 -0.07 0.11 0.32 -0.04 1.99 2.31 1mm5A11 GLU 164 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1mm5A11 GLU 164 HG3 0.06 0.01 0.03 -0.04 2.34 2.39 1mm5A11 HIS 165 H -0.12 0.19 0.04 -0.55 8.41 7.97 1mm5A11 HIS 165 HA -0.03 0.14 0.73 -0.75 4.63 4.71 1mm5A11 HIS 165 HB2 -0.08 -0.08 -0.27 -0.04 3.26 2.80 1mm5A11 HIS 165 HB3 -0.03 0.08 -0.20 -0.04 3.20 3.01 1mm5A11 HIS 165 HD2 -0.01 -0.07 -0.21 -0.04 6.97 6.64 1mm5A11 HIS 165 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.62 1mm5A11 HIS 166 H 0.17 0.15 0.10 -0.55 8.41 8.28 1mm5A11 HIS 166 HA -0.06 0.08 0.70 -0.75 4.63 4.59 1mm5A11 HIS 166 HB2 0.02 -0.01 0.11 -0.04 3.26 3.34 1mm5A11 HIS 166 HB3 -0.02 0.08 0.03 -0.04 3.20 3.25 1mm5A11 HIS 166 HD2 -0.02 -0.06 -0.42 -0.04 6.97 6.43 1mm5A11 HIS 166 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1mm5A11 HIS 167 H 0.00 0.07 0.14 -0.55 8.41 8.08 1mm5A11 HIS 167 HA -0.12 0.05 0.33 -0.75 4.63 4.14 1mm5A11 HIS 167 HB2 -0.10 -0.04 0.11 -0.04 3.26 3.19 1mm5A11 HIS 167 HB3 -0.10 0.13 0.05 -0.04 3.20 3.23 1mm5A11 HIS 167 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.89 1mm5A11 HIS 167 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1mm5A11 HIS 168 H -0.07 0.07 0.11 -0.55 8.41 7.97 1mm5A11 HIS 168 HA -0.06 0.19 0.75 -0.75 4.63 4.76 1mm5A11 HIS 168 HB2 -0.05 0.01 0.03 -0.04 3.26 3.21 1mm5A11 HIS 168 HB3 -0.04 0.02 -0.06 -0.04 3.20 3.08 1mm5A11 HIS 168 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 1mm5A11 HIS 168 HE1 0.05 -0.00 0.02 -0.04 7.75 7.78 1mm5A11 HIS 169 H -0.78 0.14 0.13 -0.55 8.41 7.35 1mm5A11 HIS 169 HA -0.09 0.12 0.77 -0.75 4.63 4.68 1mm5A11 HIS 169 HB2 -0.31 -0.03 0.10 -0.04 3.26 2.99 1mm5A11 HIS 169 HB3 -0.19 0.13 -0.04 -0.04 3.20 3.06 1mm5A11 HIS 169 HD2 -0.16 -0.02 0.00 -0.04 6.97 6.74 1mm5A11 HIS 169 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 1mm5A11 HIS 170 H -0.21 0.09 0.05 -0.55 8.41 7.80 1mm5A11 HIS 170 HA 0.33 0.25 0.62 -0.75 4.63 5.08 1mm5A11 HIS 170 HB2 0.07 0.02 0.04 -0.04 3.26 3.35 1mm5A11 HIS 170 HB3 0.16 0.05 -0.06 -0.04 3.20 3.30 1mm5A11 HIS 170 HD2 -0.07 0.00 0.02 -0.04 6.97 6.88 1mm5A11 HIS 170 HE1 0.03 0.01 0.01 -0.04 7.75 7.77