============================================================================= 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 9.934 -29.690 2.019 -99.200 -91.000 TRP6 6 1.020 7.787 -30.385 1.328 -99.200 -91.000 PHE 10 1.000 3.975 -27.646 2.253 -99.200 -91.000 TRP 18 1.040 -4.210 -23.066 4.186 -99.200 -91.000 TRP6 18 1.020 -5.595 -22.361 2.411 -99.200 -91.000 HIS 23 0.900 2.177 -12.484 4.638 -99.200 -91.000 TYR 24 0.840 1.376 -6.586 11.742 -99.200 -91.000 TYR 27 0.840 5.547 0.612 3.807 -99.200 -91.000 TRP 33 1.040 17.819 10.202 -6.524 -99.200 -91.000 TRP6 33 1.020 17.629 8.250 -5.213 -99.200 -91.000 HIS 34 0.900 19.665 17.060 -3.774 -99.200 -91.000 PHE 37 1.000 20.863 17.262 -15.709 -99.200 -91.000 TYR 39 0.840 24.839 23.519 -14.838 -99.200 -91.000 TYR 47 0.840 27.363 15.275 6.201 -99.200 -91.000 TRP 52 1.040 12.325 12.807 5.614 -99.200 -91.000 TRP6 52 1.020 14.476 11.839 5.653 -99.200 -91.000 PHE 56 1.000 2.142 -1.182 13.153 -99.200 -91.000 TRP 61 1.040 -0.804 -11.109 -2.540 -99.200 -91.000 TRP6 61 1.020 0.975 -12.070 -1.324 -99.200 -91.000 TRP 67 1.040 0.035 -6.186 -1.659 -99.200 -91.000 TRP6 67 1.020 1.955 -7.553 -1.760 -99.200 -91.000 HIS 68 0.900 -7.246 -6.136 -1.238 -99.200 -91.000 TYR 71 0.840 0.439 1.008 2.389 -99.200 -91.000 PHE 75 1.000 4.047 11.586 8.567 -99.200 -91.000 TRP 79 1.040 9.271 21.306 22.151 -99.200 -91.000 TRP6 79 1.020 8.186 23.218 23.010 -99.200 -91.000 TRP 82 1.040 5.119 9.638 18.021 -99.200 -91.000 TRP6 82 1.020 5.045 8.858 20.245 -99.200 -91.000 TYR 88 0.840 -7.310 -1.245 2.671 -99.200 -91.000 TRP 90 1.040 -6.045 -2.229 -6.496 -99.200 -91.000 TRP6 90 1.020 -5.767 -1.968 -8.824 -99.200 -91.000 TRP 94 1.040 1.781 -7.805 -13.747 -99.200 -91.000 TRP6 94 1.020 1.488 -9.730 -15.080 -99.200 -91.000 PHE 102 1.000 14.030 -7.569 -9.645 -99.200 -91.000 HIS 103 0.900 7.596 -10.268 -4.285 -99.200 -91.000 PHE 108 1.000 -2.429 5.751 -9.549 -99.200 -91.000 TRP 118 1.040 -12.497 22.345 16.039 -99.200 -91.000 TRP6 118 1.020 -14.004 21.705 14.340 -99.200 -91.000 TYR 120 0.840 -2.657 17.294 10.804 -99.200 -91.000 TYR 134 0.840 16.194 -12.169 -5.301 -99.200 -91.000 PHE 139 1.000 16.140 -0.718 -2.289 -99.200 -91.000 TYR 143 0.840 7.355 7.179 -9.725 -99.200 -91.000 TYR 148 0.840 7.467 20.719 -16.988 -99.200 -91.000 TYR 154 0.840 11.454 11.223 -9.750 -99.200 -91.000 PHE 155 1.000 11.690 10.744 1.009 -99.200 -91.000 TRP 157 1.040 10.149 6.500 2.910 -99.200 -91.000 TRP6 157 1.020 8.361 6.480 4.450 -99.200 -91.000 PHE 160 1.000 14.496 -5.100 6.480 -99.200 -91.000 PHE 162 1.000 9.547 -8.826 12.471 -99.200 -91.000 HIS 165 0.900 9.186 -16.087 16.744 -99.200 -91.000 HIS 166 0.900 5.791 -8.249 14.892 -99.200 -91.000 HIS 167 0.900 7.689 -12.650 21.407 -99.200 -91.000 HIS 168 0.900 14.900 -11.266 19.667 -99.200 -91.000 HIS 169 0.900 14.680 -3.117 20.347 -99.200 -91.000 HIS 170 0.900 10.797 -1.949 22.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A14 MET 1 HA 0.14 -0.12 0.17 -0.75 4.52 3.95 1mm5A14 MET 1 HB2 0.01 -0.00 0.12 -0.04 2.15 2.23 1mm5A14 MET 1 HB3 0.16 0.02 0.01 -0.04 2.03 2.18 1mm5A14 MET 1 HG2 0.19 -0.02 0.02 -0.04 2.63 2.78 1mm5A14 MET 1 HG3 0.10 0.01 0.03 -0.04 2.56 2.65 1mm5A14 MET 1 HE3 0.18 0.00 0.00 -0.04 2.10 2.24 1mm5A14 ASN 2 H 0.09 0.04 0.05 -0.55 8.53 8.16 1mm5A14 ASN 2 HA 0.03 0.22 0.48 -0.75 4.76 4.73 1mm5A14 ASN 2 HB2 0.07 -0.20 0.11 -0.04 2.88 2.82 1mm5A14 ASN 2 HB3 0.04 -0.11 0.23 -0.04 2.79 2.91 1mm5A14 ASN 2 HD21 0.04 -0.08 0.06 -0.04 7.03 7.01 1mm5A14 ASN 2 HD22 0.03 0.09 0.03 -0.04 7.74 7.85 1mm5A14 ALA 3 H 0.04 0.15 0.19 -0.55 8.40 8.23 1mm5A14 ALA 3 HA 0.06 0.24 0.57 -0.75 4.34 4.46 1mm5A14 ALA 3 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1mm5A14 ASP 4 H 0.06 0.12 0.12 -0.55 8.40 8.16 1mm5A14 ASP 4 HA 0.08 0.18 0.54 -0.75 4.63 4.68 1mm5A14 ASP 4 HB2 0.05 0.00 0.06 -0.04 2.71 2.78 1mm5A14 ASP 4 HB3 0.05 0.08 0.07 -0.04 2.70 2.85 1mm5A14 GLU 5 H 0.09 -0.01 -0.29 -0.55 8.60 7.85 1mm5A14 GLU 5 HA 0.07 0.14 0.43 -0.75 4.29 4.18 1mm5A14 GLU 5 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 1mm5A14 GLU 5 HB3 0.12 -0.05 -0.00 -0.04 1.99 2.01 1mm5A14 GLU 5 HG2 0.08 0.06 -0.03 -0.04 2.34 2.42 1mm5A14 GLU 5 HG3 0.06 0.02 0.10 -0.04 2.34 2.47 1mm5A14 TRP 6 H 0.27 0.20 -0.62 -0.55 7.97 7.28 1mm5A14 TRP 6 HA 0.05 0.09 0.50 -0.75 4.62 4.51 1mm5A14 TRP 6 HB2 0.00 0.21 -0.00 -0.04 3.23 3.40 1mm5A14 TRP 6 HB3 -0.02 0.08 0.05 -0.04 3.23 3.30 1mm5A14 TRP 6 HD1 0.03 -0.01 0.00 -0.04 7.22 7.20 1mm5A14 TRP 6 HE1 0.04 0.01 -0.01 -0.04 10.20 10.21 1mm5A14 TRP 6 HE3 -0.13 0.03 -0.16 -0.04 7.59 7.29 1mm5A14 TRP 6 HZ2 -0.05 0.02 -0.01 -0.04 7.44 7.35 1mm5A14 TRP 6 HZ3 -0.44 -0.00 -0.04 -0.04 7.13 6.60 1mm5A14 TRP 6 HH2 -0.54 0.01 -0.02 -0.04 7.19 6.60 1mm5A14 MET 7 H 0.21 0.26 -0.26 -0.55 8.47 8.13 1mm5A14 MET 7 HA 0.00 0.08 0.44 -0.75 4.52 4.29 1mm5A14 MET 7 HB2 0.14 0.15 0.19 -0.04 2.15 2.59 1mm5A14 MET 7 HB3 0.08 0.04 0.02 -0.04 2.03 2.13 1mm5A14 MET 7 HG2 0.08 -0.01 0.03 -0.04 2.63 2.69 1mm5A14 MET 7 HG3 0.10 0.01 0.07 -0.04 2.56 2.69 1mm5A14 MET 7 HE3 0.10 0.00 -0.00 -0.04 2.10 2.16 1mm5A14 THR 8 H 0.04 0.30 -0.39 -0.55 8.28 7.68 1mm5A14 THR 8 HA 0.01 0.08 0.46 -0.75 4.39 4.19 1mm5A14 THR 8 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1mm5A14 THR 8 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1mm5A14 THR 9 H -0.03 0.38 -0.06 -0.55 8.28 8.03 1mm5A14 THR 9 HA -0.06 0.06 0.39 -0.75 4.39 4.02 1mm5A14 THR 9 HB -0.08 0.01 0.04 -0.04 4.32 4.25 1mm5A14 THR 9 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 1mm5A14 PHE 10 H -0.18 0.34 -0.47 -0.55 8.34 7.48 1mm5A14 PHE 10 HA -0.37 0.07 0.54 -0.75 4.62 4.10 1mm5A14 PHE 10 HB2 -1.35 0.11 0.12 -0.04 3.15 1.98 1mm5A14 PHE 10 HB3 -0.56 0.01 0.14 -0.04 3.06 2.61 1mm5A14 PHE 10 HD2 -0.44 0.02 -0.09 -0.04 7.28 6.73 1mm5A14 PHE 10 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1mm5A14 PHE 10 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1mm5A14 ARG 11 H -0.00 0.56 -0.12 -0.55 8.46 8.34 1mm5A14 ARG 11 HA -0.00 -0.00 0.46 -0.75 4.34 4.04 1mm5A14 ARG 11 HB2 0.02 0.17 0.28 -0.04 1.90 2.32 1mm5A14 ARG 11 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1mm5A14 ARG 11 HG2 0.13 -0.08 0.07 -0.04 1.67 1.75 1mm5A14 ARG 11 HG3 0.08 0.11 0.11 -0.04 1.67 1.93 1mm5A14 ARG 11 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 1mm5A14 ARG 11 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1mm5A14 GLU 12 H -0.08 0.50 -0.31 -0.55 8.60 8.17 1mm5A14 GLU 12 HA -0.05 0.04 0.43 -0.75 4.29 3.95 1mm5A14 GLU 12 HB2 -0.07 0.09 0.10 -0.04 2.09 2.16 1mm5A14 GLU 12 HB3 -0.06 -0.02 -0.00 -0.04 1.99 1.86 1mm5A14 GLU 12 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 1mm5A14 GLU 12 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 1mm5A14 ASN 13 H -0.19 0.29 -0.36 -0.55 8.53 7.73 1mm5A14 ASN 13 HA -0.12 0.11 0.56 -0.75 4.76 4.55 1mm5A14 ASN 13 HB2 -0.23 0.20 0.21 -0.04 2.88 3.03 1mm5A14 ASN 13 HB3 -0.36 0.00 0.12 -0.04 2.79 2.50 1mm5A14 ASN 13 HD21 -0.23 -0.01 -0.11 -0.04 7.03 6.64 1mm5A14 ASN 13 HD22 -0.12 0.01 -0.02 -0.04 7.74 7.57 1mm5A14 ILE 14 H -0.39 0.62 0.10 -0.55 8.25 8.03 1mm5A14 ILE 14 HA -0.36 0.04 0.41 -0.75 4.18 3.52 1mm5A14 ILE 14 HB 0.09 -0.03 0.03 -0.04 1.89 1.95 1mm5A14 ILE 14 HG12 -0.14 -0.04 -0.02 -0.04 1.49 1.25 1mm5A14 ILE 14 HG13 -0.16 -0.03 0.24 -0.04 1.21 1.22 1mm5A14 ILE 14 HG23 -0.71 -0.01 0.06 -0.04 0.93 0.23 1mm5A14 ILE 14 HD13 0.13 -0.00 -0.14 -0.04 0.88 0.83 1mm5A14 ALA 15 H -0.06 0.41 -0.37 -0.55 8.40 7.84 1mm5A14 ALA 15 HA 0.16 0.01 0.44 -0.75 4.34 4.20 1mm5A14 ALA 15 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1mm5A14 GLN 16 H -0.05 0.24 -0.51 -0.55 8.47 7.60 1mm5A14 GLN 16 HA -0.00 -0.00 0.55 -0.75 4.36 4.15 1mm5A14 GLN 16 HB2 -0.04 0.12 0.29 -0.04 2.15 2.47 1mm5A14 GLN 16 HB3 0.02 0.01 0.01 -0.04 2.02 2.01 1mm5A14 GLN 16 HG2 -0.02 -0.11 0.05 -0.04 2.40 2.28 1mm5A14 GLN 16 HG3 -0.04 0.10 0.11 -0.04 2.39 2.52 1mm5A14 GLN 16 HE21 -0.05 -0.09 -0.09 -0.04 6.97 6.70 1mm5A14 GLN 16 HE22 -0.06 0.39 -0.20 -0.04 7.69 7.78 1mm5A14 THR 17 H -0.13 0.58 -0.00 -0.55 8.28 8.18 1mm5A14 THR 17 HA -0.12 0.14 0.27 -0.75 4.39 3.93 1mm5A14 THR 17 HB -0.22 -0.01 0.07 -0.04 4.32 4.13 1mm5A14 THR 17 HG23 -0.71 0.00 0.11 -0.04 1.22 0.58 1mm5A14 TRP 18 H -0.14 0.41 -0.22 -0.55 7.97 7.48 1mm5A14 TRP 18 HA -0.03 0.00 0.35 -0.75 4.62 4.19 1mm5A14 TRP 18 HB2 -0.04 0.06 0.13 -0.04 3.23 3.34 1mm5A14 TRP 18 HB3 -0.02 -0.06 -0.03 -0.04 3.23 3.08 1mm5A14 TRP 18 HD1 -0.05 0.01 -0.09 -0.04 7.22 7.05 1mm5A14 TRP 18 HE1 -0.03 -0.07 -0.00 -0.04 10.20 10.06 1mm5A14 TRP 18 HE3 -0.02 0.06 0.03 -0.04 7.59 7.62 1mm5A14 TRP 18 HZ2 -0.01 -0.03 -0.00 -0.04 7.44 7.35 1mm5A14 TRP 18 HZ3 -0.01 -0.01 0.00 -0.04 7.13 7.06 1mm5A14 TRP 18 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 1mm5A14 GLN 19 H 0.16 0.30 -0.31 -0.55 8.47 8.07 1mm5A14 GLN 19 HA 0.08 -0.05 0.42 -0.75 4.36 4.06 1mm5A14 GLN 19 HB2 0.06 0.17 0.23 -0.04 2.15 2.57 1mm5A14 GLN 19 HB3 0.03 -0.03 0.23 -0.04 2.02 2.21 1mm5A14 GLN 19 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.31 1mm5A14 GLN 19 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1mm5A14 GLN 19 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1mm5A14 GLN 19 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 1mm5A14 GLN 20 H 0.00 0.54 0.01 -0.55 8.47 8.48 1mm5A14 GLN 20 HA -0.02 0.13 0.98 -0.75 4.36 4.70 1mm5A14 GLN 20 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 1mm5A14 GLN 20 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 1mm5A14 GLN 20 HG2 -0.01 -0.07 0.14 -0.04 2.40 2.42 1mm5A14 GLN 20 HG3 -0.02 0.12 0.22 -0.04 2.39 2.66 1mm5A14 GLN 20 HE21 0.04 0.19 0.09 -0.04 6.97 7.25 1mm5A14 GLN 20 HE22 0.01 -0.16 0.05 -0.04 7.69 7.55 1mm5A14 PRO 21 HA -0.17 0.09 0.51 -0.51 4.44 4.36 1mm5A14 PRO 21 HB2 -0.10 -0.13 0.08 -0.04 2.28 2.09 1mm5A14 PRO 21 HB3 -0.06 0.09 0.16 -0.04 2.02 2.16 1mm5A14 PRO 21 HG2 -0.07 -0.08 0.14 -0.04 2.03 1.97 1mm5A14 PRO 21 HG3 -0.01 0.01 0.11 -0.04 2.03 2.11 1mm5A14 PRO 21 HD2 -0.03 0.00 0.28 -0.04 3.68 3.89 1mm5A14 PRO 21 HD3 0.01 0.35 -0.02 -0.04 3.65 3.94 1mm5A14 GLU 22 H -0.16 0.03 -0.12 -0.55 8.60 7.80 1mm5A14 GLU 22 HA -0.36 0.24 0.76 -0.75 4.29 4.18 1mm5A14 GLU 22 HB2 -0.15 -0.09 0.20 -0.04 2.09 2.01 1mm5A14 GLU 22 HB3 -0.16 -0.04 0.15 -0.04 1.99 1.90 1mm5A14 GLU 22 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.27 1mm5A14 GLU 22 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.27 1mm5A14 HIS 23 H -0.18 0.12 0.29 -0.55 8.41 8.10 1mm5A14 HIS 23 HA 0.09 0.22 0.95 -0.75 4.63 5.13 1mm5A14 HIS 23 HB2 -0.05 -0.04 0.01 -0.04 3.26 3.14 1mm5A14 HIS 23 HB3 0.08 0.01 0.13 -0.04 3.20 3.38 1mm5A14 HIS 23 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 1mm5A14 HIS 23 HE1 0.17 -0.06 -0.03 -0.04 7.75 7.79 1mm5A14 TYR 24 H 0.39 0.42 0.29 -0.55 8.29 8.84 1mm5A14 TYR 24 HA 0.11 0.29 1.12 -0.75 4.56 5.32 1mm5A14 TYR 24 HB2 0.18 0.05 0.12 -0.04 3.06 3.37 1mm5A14 TYR 24 HB3 0.11 -0.05 -0.01 -0.04 2.98 2.99 1mm5A14 TYR 24 HD2 -0.20 -0.02 -0.21 -0.04 7.15 6.68 1mm5A14 TYR 24 HE2 -0.59 -0.01 -0.08 -0.04 6.85 6.13 1mm5A14 ASP 25 H 0.16 0.47 0.34 -0.55 8.40 8.82 1mm5A14 ASP 25 HA 0.27 0.34 1.15 -0.75 4.63 5.63 1mm5A14 ASP 25 HB2 0.42 -0.02 0.02 -0.04 2.71 3.09 1mm5A14 ASP 25 HB3 0.25 0.05 -0.01 -0.04 2.70 2.95 1mm5A14 LEU 26 H 0.26 0.47 0.36 -0.55 8.37 8.92 1mm5A14 LEU 26 HA 0.34 0.26 1.05 -0.75 4.35 5.24 1mm5A14 LEU 26 HB2 0.24 -0.10 0.12 -0.04 1.64 1.86 1mm5A14 LEU 26 HB3 0.18 0.03 0.04 -0.04 1.64 1.85 1mm5A14 LEU 26 HG 0.29 0.01 -0.18 -0.04 1.64 1.71 1mm5A14 LEU 26 HD13 0.43 -0.01 -0.11 -0.04 0.93 1.21 1mm5A14 LEU 26 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.95 1mm5A14 TYR 27 H 0.32 0.73 0.40 -0.55 8.29 9.18 1mm5A14 TYR 27 HA 0.15 0.40 1.11 -0.75 4.56 5.46 1mm5A14 TYR 27 HB2 0.17 -0.04 0.08 -0.04 3.06 3.23 1mm5A14 TYR 27 HB3 0.50 -0.01 -0.04 -0.04 2.98 3.39 1mm5A14 TYR 27 HD2 0.24 -0.04 -0.41 -0.04 7.15 6.90 1mm5A14 TYR 27 HE2 -0.01 -0.02 -0.23 -0.04 6.85 6.54 1mm5A14 ILE 28 H -0.07 0.50 0.28 -0.55 8.25 8.41 1mm5A14 ILE 28 HA -0.49 0.17 0.88 -0.75 4.18 3.99 1mm5A14 ILE 28 HB -0.06 -0.03 0.04 -0.04 1.89 1.79 1mm5A14 ILE 28 HG12 0.00 -0.12 -0.60 -0.04 1.49 0.73 1mm5A14 ILE 28 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.00 1mm5A14 ILE 28 HG23 -0.10 0.05 0.01 -0.04 0.93 0.85 1mm5A14 ILE 28 HD13 -0.07 0.00 0.03 -0.04 0.88 0.80 1mm5A14 PRO 29 HA -0.76 0.07 0.57 -0.51 4.44 3.81 1mm5A14 PRO 29 HB2 0.08 0.05 -0.02 -0.04 2.28 2.36 1mm5A14 PRO 29 HB3 -0.46 0.06 0.09 -0.04 2.02 1.67 1mm5A14 PRO 29 HG2 0.20 0.04 0.06 -0.04 2.03 2.29 1mm5A14 PRO 29 HG3 0.21 -0.06 0.11 -0.04 2.03 2.25 1mm5A14 PRO 29 HD2 -0.30 0.06 0.22 -0.04 3.68 3.62 1mm5A14 PRO 29 HD3 -1.03 0.30 0.15 -0.04 3.65 3.02 1mm5A14 ALA 30 H 0.08 0.22 0.28 -0.55 8.40 8.44 1mm5A14 ALA 30 HA 0.12 0.13 0.69 -0.75 4.34 4.53 1mm5A14 ALA 30 HB3 0.13 0.01 -0.05 -0.04 1.41 1.47 1mm5A14 ILE 31 H 0.14 0.32 0.33 -0.55 8.25 8.49 1mm5A14 ILE 31 HA -0.06 0.19 0.86 -0.75 4.18 4.41 1mm5A14 ILE 31 HB -0.28 -0.00 0.08 -0.04 1.89 1.65 1mm5A14 ILE 31 HG12 0.30 -0.01 -0.11 -0.04 1.49 1.63 1mm5A14 ILE 31 HG13 0.14 0.01 -0.06 -0.04 1.21 1.25 1mm5A14 ILE 31 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.63 1mm5A14 ILE 31 HD13 0.19 0.00 -0.05 -0.04 0.88 0.98 1mm5A14 THR 32 H -0.29 0.27 0.21 -0.55 8.28 7.93 1mm5A14 THR 32 HA -0.09 0.03 0.81 -0.75 4.39 4.38 1mm5A14 THR 32 HB -1.97 0.04 -0.05 -0.04 4.32 2.29 1mm5A14 THR 32 HG23 -0.39 -0.01 -0.07 -0.04 1.22 0.72 1mm5A14 TRP 33 H 0.40 0.49 0.34 -0.55 7.97 8.66 1mm5A14 TRP 33 HA -0.13 0.07 0.84 -0.75 4.62 4.65 1mm5A14 TRP 33 HB2 -0.01 0.06 0.27 -0.04 3.23 3.51 1mm5A14 TRP 33 HB3 -0.06 0.12 0.06 -0.04 3.23 3.32 1mm5A14 TRP 33 HD1 -0.05 0.07 0.03 -0.04 7.22 7.23 1mm5A14 TRP 33 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.09 1mm5A14 TRP 33 HE3 -0.13 -0.06 -0.04 -0.04 7.59 7.32 1mm5A14 TRP 33 HZ2 -0.08 -0.00 -0.04 -0.04 7.44 7.27 1mm5A14 TRP 33 HZ3 -0.09 0.02 -0.17 -0.04 7.13 6.84 1mm5A14 TRP 33 HH2 -0.13 0.00 -0.07 -0.04 7.19 6.95 1mm5A14 HIS 34 H -0.37 0.15 0.25 -0.55 8.41 7.89 1mm5A14 HIS 34 HA 0.03 0.15 0.96 -0.75 4.63 5.02 1mm5A14 HIS 34 HB2 0.03 -0.05 0.06 -0.04 3.26 3.26 1mm5A14 HIS 34 HB3 0.00 0.03 0.00 -0.04 3.20 3.19 1mm5A14 HIS 34 HD2 -0.09 0.09 0.12 -0.04 6.97 7.04 1mm5A14 HIS 34 HE1 -0.00 0.11 0.07 -0.04 7.75 7.89 1mm5A14 ALA 35 H 0.13 0.07 0.13 -0.55 8.40 8.18 1mm5A14 ALA 35 HA 0.08 -0.01 0.32 -0.75 4.34 3.98 1mm5A14 ALA 35 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 1mm5A14 ARG 36 H 0.08 -0.04 0.11 -0.55 8.46 8.05 1mm5A14 ARG 36 HA 0.07 0.37 0.93 -0.75 4.34 4.95 1mm5A14 ARG 36 HB2 0.10 -0.17 0.17 -0.04 1.90 1.97 1mm5A14 ARG 36 HB3 0.09 0.08 0.05 -0.04 1.80 1.97 1mm5A14 ARG 36 HG2 0.01 0.23 -0.03 -0.04 1.67 1.84 1mm5A14 ARG 36 HG3 0.05 -0.14 -0.10 -0.04 1.67 1.44 1mm5A14 ARG 36 HD2 0.09 0.05 0.01 -0.04 3.22 3.33 1mm5A14 ARG 36 HD3 0.09 -0.05 0.01 -0.04 3.22 3.23 1mm5A14 PHE 37 H 0.14 0.03 0.04 -0.55 8.34 8.00 1mm5A14 PHE 37 HA -0.01 0.22 0.70 -0.75 4.62 4.77 1mm5A14 PHE 37 HB2 -0.01 0.10 -0.14 -0.04 3.15 3.06 1mm5A14 PHE 37 HB3 -0.03 -0.06 0.15 -0.04 3.06 3.08 1mm5A14 PHE 37 HD2 -0.05 0.02 0.08 -0.04 7.28 7.29 1mm5A14 PHE 37 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.25 1mm5A14 PHE 37 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 1mm5A14 ALA 38 H -0.04 0.16 -0.00 -0.55 8.40 7.97 1mm5A14 ALA 38 HA -0.14 0.15 0.67 -0.75 4.34 4.26 1mm5A14 ALA 38 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1mm5A14 TYR 39 H 0.08 0.12 0.09 -0.55 8.29 8.04 1mm5A14 TYR 39 HA -0.19 0.15 0.52 -0.75 4.56 4.28 1mm5A14 TYR 39 HB2 -0.06 -0.04 0.20 -0.04 3.06 3.12 1mm5A14 TYR 39 HB3 -0.06 0.02 0.07 -0.04 2.98 2.97 1mm5A14 TYR 39 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.06 1mm5A14 TYR 39 HE2 -0.03 0.00 0.00 -0.04 6.85 6.78 1mm5A14 ASP 40 H -0.12 0.42 0.18 -0.55 8.40 8.33 1mm5A14 ASP 40 HA 0.03 -0.02 0.50 -0.75 4.63 4.39 1mm5A14 ASP 40 HB2 -0.02 0.08 0.05 -0.04 2.71 2.77 1mm5A14 ASP 40 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1mm5A14 LYS 41 H 0.03 -0.02 0.10 -0.55 8.42 7.97 1mm5A14 LYS 41 HA 0.03 0.26 0.90 -0.75 4.32 4.76 1mm5A14 LYS 41 HB2 0.02 -0.15 0.09 -0.04 1.87 1.79 1mm5A14 LYS 41 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 1mm5A14 LYS 41 HG2 0.04 0.02 -0.14 -0.04 1.46 1.35 1mm5A14 LYS 41 HG3 0.06 -0.01 -0.77 -0.04 1.46 0.70 1mm5A14 LYS 41 HD2 0.03 0.07 -0.02 -0.04 1.69 1.73 1mm5A14 LYS 41 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1mm5A14 LYS 41 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.90 1mm5A14 LYS 41 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1mm5A14 GLU 42 H 0.02 -0.07 0.11 -0.55 8.60 8.12 1mm5A14 GLU 42 HA 0.01 0.16 0.49 -0.75 4.29 4.20 1mm5A14 GLU 42 HB2 0.01 0.01 -0.38 -0.04 2.09 1.69 1mm5A14 GLU 42 HB3 0.00 -0.00 -0.05 -0.04 1.99 1.90 1mm5A14 GLU 42 HG2 -0.00 0.09 0.18 -0.04 2.34 2.57 1mm5A14 GLU 42 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1mm5A14 LYS 43 H 0.01 0.08 0.11 -0.55 8.42 8.07 1mm5A14 LYS 43 HA 0.02 0.28 0.97 -0.75 4.32 4.83 1mm5A14 LYS 43 HB2 0.01 -0.03 0.19 -0.04 1.87 2.00 1mm5A14 LYS 43 HB3 0.01 0.03 0.24 -0.04 1.79 2.03 1mm5A14 LYS 43 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1mm5A14 LYS 43 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 1mm5A14 LYS 43 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1mm5A14 LYS 43 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1mm5A14 LYS 43 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1mm5A14 LYS 43 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1mm5A14 THR 44 H 0.03 0.30 -0.22 -0.55 8.28 7.85 1mm5A14 THR 44 HA 0.02 0.21 0.76 -0.75 4.39 4.63 1mm5A14 THR 44 HB 0.08 0.03 0.12 -0.04 4.32 4.51 1mm5A14 THR 44 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 1mm5A14 ASP 45 H 0.01 0.23 0.05 -0.55 8.40 8.14 1mm5A14 ASP 45 HA -0.19 0.04 0.40 -0.75 4.63 4.12 1mm5A14 ASP 45 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 1mm5A14 ASP 45 HB3 0.10 0.20 0.12 -0.04 2.70 3.08 1mm5A14 ARG 46 H -0.08 0.15 0.16 -0.55 8.46 8.14 1mm5A14 ARG 46 HA 0.12 0.24 0.92 -0.75 4.34 4.86 1mm5A14 ARG 46 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 1mm5A14 ARG 46 HB3 -0.06 -0.12 0.10 -0.04 1.80 1.68 1mm5A14 ARG 46 HG2 -0.10 0.01 0.03 -0.04 1.67 1.57 1mm5A14 ARG 46 HG3 0.01 0.06 0.09 -0.04 1.67 1.79 1mm5A14 ARG 46 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 1mm5A14 ARG 46 HD3 -0.02 -0.03 -0.21 -0.04 3.22 2.92 1mm5A14 TYR 47 H -0.12 0.12 0.11 -0.55 8.29 7.84 1mm5A14 TYR 47 HA 0.01 0.26 0.84 -0.75 4.56 4.92 1mm5A14 TYR 47 HB2 0.01 0.04 0.19 -0.04 3.06 3.25 1mm5A14 TYR 47 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.90 1mm5A14 TYR 47 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.12 1mm5A14 TYR 47 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 1mm5A14 ASN 48 H -0.08 0.02 -0.03 -0.55 8.53 7.89 1mm5A14 ASN 48 HA -0.17 0.18 0.73 -0.75 4.76 4.75 1mm5A14 ASN 48 HB2 -0.19 -0.09 0.06 -0.04 2.88 2.63 1mm5A14 ASN 48 HB3 -0.09 0.02 -0.09 -0.04 2.79 2.60 1mm5A14 ASN 48 HD21 -0.18 -0.05 -0.01 -0.04 7.03 6.75 1mm5A14 ASN 48 HD22 -0.13 0.03 -0.01 -0.04 7.74 7.59 1mm5A14 GLU 49 H -0.08 0.17 0.09 -0.55 8.60 8.23 1mm5A14 GLU 49 HA 0.01 0.17 0.89 -0.75 4.29 4.60 1mm5A14 GLU 49 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 1mm5A14 GLU 49 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 1mm5A14 GLU 49 HG2 0.13 0.05 -0.07 -0.04 2.34 2.40 1mm5A14 GLU 49 HG3 0.12 0.13 -0.53 -0.04 2.34 2.03 1mm5A14 ARG 50 H -0.76 0.17 0.03 -0.55 8.46 7.36 1mm5A14 ARG 50 HA -0.32 0.21 0.85 -0.75 4.34 4.33 1mm5A14 ARG 50 HB2 -0.63 -0.02 -0.03 -0.04 1.90 1.18 1mm5A14 ARG 50 HB3 -0.38 0.11 -0.01 -0.04 1.80 1.47 1mm5A14 ARG 50 HG2 -0.20 -0.10 -0.30 -0.04 1.67 1.03 1mm5A14 ARG 50 HG3 -0.15 -0.01 -0.09 -0.04 1.67 1.38 1mm5A14 ARG 50 HD2 -0.16 0.07 0.03 -0.04 3.22 3.12 1mm5A14 ARG 50 HD3 -0.11 -0.04 -0.05 -0.04 3.22 2.98 1mm5A14 PRO 51 HA -0.14 -0.00 0.45 -0.51 4.44 4.24 1mm5A14 PRO 51 HB2 0.01 0.10 0.05 -0.04 2.28 2.40 1mm5A14 PRO 51 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1mm5A14 PRO 51 HG2 -0.07 0.05 0.15 -0.04 2.03 2.11 1mm5A14 PRO 51 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1mm5A14 PRO 51 HD2 -0.21 0.05 0.19 -0.04 3.68 3.67 1mm5A14 PRO 51 HD3 -0.16 0.16 0.18 -0.04 3.65 3.79 1mm5A14 TRP 52 H 0.16 0.11 0.26 -0.55 7.97 7.96 1mm5A14 TRP 52 HA 0.23 0.16 0.76 -0.75 4.62 5.01 1mm5A14 TRP 52 HB2 0.13 -0.01 0.13 -0.04 3.23 3.44 1mm5A14 TRP 52 HB3 0.30 0.02 0.01 -0.04 3.23 3.52 1mm5A14 TRP 52 HD1 0.28 0.01 -0.04 -0.04 7.22 7.42 1mm5A14 TRP 52 HE1 0.30 -0.04 -0.08 -0.04 10.20 10.33 1mm5A14 TRP 52 HE3 0.09 -0.05 0.04 -0.04 7.59 7.63 1mm5A14 TRP 52 HZ2 0.14 -0.02 -0.05 -0.04 7.44 7.47 1mm5A14 TRP 52 HZ3 0.10 0.02 -0.11 -0.04 7.13 7.09 1mm5A14 TRP 52 HH2 0.09 0.07 0.00 -0.04 7.19 7.31 1mm5A14 GLY 53 H 0.13 -0.08 0.09 -0.55 8.43 8.02 1mm5A14 GLY 53 HA2 -0.12 -0.01 0.48 -0.51 4.01 3.86 1mm5A14 GLY 53 HA3 -0.56 0.23 0.83 -0.51 4.01 4.01 1mm5A14 GLY 54 H -0.20 0.42 0.33 -0.55 8.43 8.44 1mm5A14 GLY 54 HA2 0.02 0.08 0.39 -0.51 4.01 3.98 1mm5A14 GLY 54 HA3 -0.20 0.19 0.52 -0.51 4.01 4.01 1mm5A14 GLY 55 H 0.03 0.50 0.39 -0.55 8.43 8.80 1mm5A14 GLY 55 HA2 -0.07 -0.03 0.42 -0.51 4.01 3.83 1mm5A14 GLY 55 HA3 -0.24 0.17 0.90 -0.51 4.01 4.34 1mm5A14 PHE 56 H -0.70 0.28 0.37 -0.55 8.34 7.74 1mm5A14 PHE 56 HA 0.14 0.38 1.19 -0.75 4.62 5.58 1mm5A14 PHE 56 HB2 0.01 -0.02 0.17 -0.04 3.15 3.28 1mm5A14 PHE 56 HB3 0.09 -0.04 -0.01 -0.04 3.06 3.05 1mm5A14 PHE 56 HD2 -0.10 -0.00 -0.18 -0.04 7.28 6.96 1mm5A14 PHE 56 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 1mm5A14 PHE 56 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.22 1mm5A14 GLY 57 H 0.19 0.35 0.40 -0.55 8.43 8.83 1mm5A14 GLY 57 HA2 -0.03 -0.03 0.69 -0.51 4.01 4.12 1mm5A14 GLY 57 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 1mm5A14 LEU 58 H -0.23 0.21 0.27 -0.55 8.37 8.07 1mm5A14 LEU 58 HA -0.22 0.43 1.12 -0.75 4.35 4.93 1mm5A14 LEU 58 HB2 -0.18 0.01 0.15 -0.04 1.64 1.58 1mm5A14 LEU 58 HB3 -0.29 0.01 0.04 -0.04 1.64 1.36 1mm5A14 LEU 58 HG -0.25 -0.12 0.09 -0.04 1.64 1.33 1mm5A14 LEU 58 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.80 1mm5A14 LEU 58 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.70 1mm5A14 SER 59 H -0.19 0.27 0.34 -0.55 8.46 8.34 1mm5A14 SER 59 HA -0.27 0.06 0.81 -0.75 4.49 4.33 1mm5A14 SER 59 HB2 -0.18 0.04 -0.11 -0.04 3.95 3.65 1mm5A14 SER 59 HB3 0.06 0.06 -0.13 -0.04 3.93 3.88 1mm5A14 ARG 60 H -0.47 0.78 0.41 -0.55 8.46 8.62 1mm5A14 ARG 60 HA -0.41 0.19 0.84 -0.75 4.34 4.21 1mm5A14 ARG 60 HB2 -0.50 -0.02 0.02 -0.04 1.90 1.37 1mm5A14 ARG 60 HB3 -0.16 0.02 0.04 -0.04 1.80 1.66 1mm5A14 ARG 60 HG2 -0.20 0.16 -0.31 -0.04 1.67 1.27 1mm5A14 ARG 60 HG3 -0.18 -0.04 -0.18 -0.04 1.67 1.22 1mm5A14 ARG 60 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.15 1mm5A14 ARG 60 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.08 1mm5A14 TRP 61 H -0.11 0.20 0.12 -0.55 7.97 7.64 1mm5A14 TRP 61 HA -0.26 0.30 1.03 -0.75 4.62 4.93 1mm5A14 TRP 61 HB2 -0.29 0.01 0.15 -0.04 3.23 3.07 1mm5A14 TRP 61 HB3 -0.19 0.01 -0.01 -0.04 3.23 2.99 1mm5A14 TRP 61 HD1 -0.24 0.21 -0.01 -0.04 7.22 7.14 1mm5A14 TRP 61 HE1 -0.09 -0.02 -0.12 -0.04 10.20 9.93 1mm5A14 TRP 61 HE3 -0.27 0.04 0.01 -0.04 7.59 7.33 1mm5A14 TRP 61 HZ2 0.07 -0.00 -0.09 -0.04 7.44 7.38 1mm5A14 TRP 61 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.07 1mm5A14 TRP 61 HH2 0.00 -0.01 -0.07 -0.04 7.19 7.08 1mm5A14 ASP 62 H 0.31 0.69 0.31 -0.55 8.40 9.16 1mm5A14 ASP 62 HA 0.19 0.10 0.58 -0.75 4.63 4.75 1mm5A14 ASP 62 HB2 0.24 0.10 0.08 -0.04 2.71 3.10 1mm5A14 ASP 62 HB3 0.13 -0.14 -0.03 -0.04 2.70 2.62 1mm5A14 GLU 63 H 0.08 0.19 0.20 -0.55 8.60 8.52 1mm5A14 GLU 63 HA 0.00 0.13 0.38 -0.75 4.29 4.05 1mm5A14 GLU 63 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1mm5A14 GLU 63 HB3 0.02 0.03 0.10 -0.04 1.99 2.11 1mm5A14 GLU 63 HG2 0.03 0.05 0.09 -0.04 2.34 2.47 1mm5A14 GLU 63 HG3 0.05 0.00 0.16 -0.04 2.34 2.51 1mm5A14 LYS 64 H 0.06 -0.03 -0.61 -0.55 8.42 7.28 1mm5A14 LYS 64 HA 0.01 0.19 0.63 -0.75 4.32 4.39 1mm5A14 LYS 64 HB2 0.07 -0.08 0.02 -0.04 1.87 1.84 1mm5A14 LYS 64 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 1mm5A14 LYS 64 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 1mm5A14 LYS 64 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1mm5A14 LYS 64 HD2 0.05 0.01 0.04 -0.04 1.69 1.74 1mm5A14 LYS 64 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 1mm5A14 LYS 64 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 1mm5A14 LYS 64 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1mm5A14 GLY 65 H -0.02 0.30 -0.64 -0.55 8.43 7.51 1mm5A14 GLY 65 HA2 -0.11 0.04 0.31 -0.51 4.01 3.74 1mm5A14 GLY 65 HA3 -0.14 0.04 0.41 -0.51 4.01 3.81 1mm5A14 ASN 66 H 0.12 0.22 0.02 -0.55 8.53 8.35 1mm5A14 ASN 66 HA 0.03 0.24 1.02 -0.75 4.76 5.30 1mm5A14 ASN 66 HB2 0.20 -0.16 -0.03 -0.04 2.88 2.85 1mm5A14 ASN 66 HB3 0.29 0.02 -0.04 -0.04 2.79 3.02 1mm5A14 ASN 66 HD21 0.34 0.02 -0.06 -0.04 7.03 7.29 1mm5A14 ASN 66 HD22 0.21 -0.15 -0.12 -0.04 7.74 7.64 1mm5A14 TRP 67 H 0.02 0.37 0.26 -0.55 7.97 8.08 1mm5A14 TRP 67 HA 0.06 0.23 1.11 -0.75 4.62 5.27 1mm5A14 TRP 67 HB2 0.07 -0.05 -0.08 -0.04 3.23 3.14 1mm5A14 TRP 67 HB3 -0.09 0.08 0.18 -0.04 3.23 3.37 1mm5A14 TRP 67 HD1 -0.12 0.01 -0.53 -0.04 7.22 6.54 1mm5A14 TRP 67 HE1 -0.23 -0.02 -0.23 -0.04 10.20 9.68 1mm5A14 TRP 67 HE3 0.36 -0.02 -0.14 -0.04 7.59 7.75 1mm5A14 TRP 67 HZ2 -0.23 -0.01 -0.18 -0.04 7.44 6.98 1mm5A14 TRP 67 HZ3 0.51 0.00 -0.12 -0.04 7.13 7.48 1mm5A14 TRP 67 HH2 0.02 0.00 -0.14 -0.04 7.19 7.03 1mm5A14 HIS 68 H 0.17 0.52 0.32 -0.55 8.41 8.87 1mm5A14 HIS 68 HA 0.36 0.51 1.16 -0.75 4.63 5.90 1mm5A14 HIS 68 HB2 0.50 -0.01 0.02 -0.04 3.26 3.73 1mm5A14 HIS 68 HB3 0.55 -0.01 -0.05 -0.04 3.20 3.65 1mm5A14 HIS 68 HD2 0.19 0.00 -0.09 -0.04 6.97 7.03 1mm5A14 HIS 68 HE1 0.09 -0.05 -0.23 -0.04 7.75 7.52 1mm5A14 GLY 69 H 0.08 0.47 0.38 -0.55 8.43 8.82 1mm5A14 GLY 69 HA2 -0.57 -0.04 0.61 -0.51 4.01 3.49 1mm5A14 GLY 69 HA3 -0.34 0.18 0.64 -0.51 4.01 3.98 1mm5A14 LEU 70 H -0.80 0.11 0.22 -0.55 8.37 7.36 1mm5A14 LEU 70 HA -0.66 0.27 0.64 -0.75 4.35 3.84 1mm5A14 LEU 70 HB2 -0.51 -0.03 0.03 -0.04 1.64 1.09 1mm5A14 LEU 70 HB3 -0.28 -0.04 0.02 -0.04 1.64 1.29 1mm5A14 LEU 70 HG -0.10 -0.09 -0.01 -0.04 1.64 1.39 1mm5A14 LEU 70 HD13 0.10 0.02 -0.41 -0.04 0.93 0.59 1mm5A14 LEU 70 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1mm5A14 TYR 71 H -0.15 0.11 0.29 -0.55 8.29 7.99 1mm5A14 TYR 71 HA -0.21 0.13 1.02 -0.75 4.56 4.74 1mm5A14 TYR 71 HB2 -0.15 -0.06 0.12 -0.04 3.06 2.93 1mm5A14 TYR 71 HB3 -0.30 0.02 -0.11 -0.04 2.98 2.54 1mm5A14 TYR 71 HD2 -0.27 0.01 -0.13 -0.04 7.15 6.72 1mm5A14 TYR 71 HE2 0.01 -0.06 -0.15 -0.04 6.85 6.62 1mm5A14 ALA 72 H -0.12 0.41 0.37 -0.55 8.40 8.51 1mm5A14 ALA 72 HA -0.10 0.47 1.18 -0.75 4.34 5.13 1mm5A14 ALA 72 HB3 -0.29 -0.05 0.13 -0.04 1.41 1.16 1mm5A14 MET 73 H -0.08 0.47 0.31 -0.55 8.47 8.63 1mm5A14 MET 73 HA -0.22 0.16 0.76 -0.75 4.52 4.46 1mm5A14 MET 73 HB2 -0.15 -0.00 -0.19 -0.04 2.15 1.77 1mm5A14 MET 73 HB3 -0.07 -0.01 -0.41 -0.04 2.03 1.49 1mm5A14 MET 73 HG2 -0.01 0.03 -0.15 -0.04 2.63 2.46 1mm5A14 MET 73 HG3 -0.02 0.02 -0.23 -0.04 2.56 2.28 1mm5A14 MET 73 HE3 -0.07 -0.01 -0.21 -0.04 2.10 1.77 1mm5A14 ALA 74 H -0.19 0.60 0.34 -0.55 8.40 8.61 1mm5A14 ALA 74 HA 0.08 0.49 0.88 -0.75 4.34 5.04 1mm5A14 ALA 74 HB3 -0.09 -0.04 -0.08 -0.04 1.41 1.16 1mm5A14 PHE 75 H 0.39 0.20 0.22 -0.55 8.34 8.60 1mm5A14 PHE 75 HA 0.15 0.11 0.87 -0.75 4.62 4.99 1mm5A14 PHE 75 HB2 0.06 -0.05 0.19 -0.04 3.15 3.30 1mm5A14 PHE 75 HB3 0.09 0.07 -0.08 -0.04 3.06 3.10 1mm5A14 PHE 75 HD2 0.11 0.16 0.02 -0.04 7.28 7.52 1mm5A14 PHE 75 HE2 0.12 0.02 -0.08 -0.04 7.38 7.40 1mm5A14 PHE 75 HZ 0.07 -0.03 -0.13 -0.04 7.32 7.18 1mm5A14 LYS 76 H 0.22 0.15 0.03 -0.55 8.42 8.26 1mm5A14 LYS 76 HA 0.18 0.06 0.47 -0.75 4.32 4.29 1mm5A14 LYS 76 HB2 0.34 -0.03 0.03 -0.04 1.87 2.17 1mm5A14 LYS 76 HB3 0.14 -0.01 -0.00 -0.04 1.79 1.88 1mm5A14 LYS 76 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.34 1mm5A14 LYS 76 HG3 0.43 -0.03 -0.06 -0.04 1.46 1.75 1mm5A14 LYS 76 HD2 0.01 0.05 -0.51 -0.04 1.69 1.20 1mm5A14 LYS 76 HD3 -0.09 0.08 -0.12 -0.04 1.68 1.50 1mm5A14 LYS 76 HE2 0.13 -0.05 -0.08 -0.04 2.99 2.95 1mm5A14 LYS 76 HE3 0.05 -0.05 -0.16 -0.04 2.99 2.79 1mm5A14 ASP 77 H -0.06 0.22 -0.07 -0.55 8.40 7.94 1mm5A14 ASP 77 HA 0.04 0.19 0.74 -0.75 4.63 4.85 1mm5A14 ASP 77 HB2 -0.02 0.13 -0.12 -0.04 2.71 2.65 1mm5A14 ASP 77 HB3 0.04 -0.39 0.03 -0.04 2.70 2.34 1mm5A14 SER 78 H 0.03 0.16 0.13 -0.55 8.46 8.24 1mm5A14 SER 78 HA 0.04 0.11 0.35 -0.75 4.49 4.24 1mm5A14 SER 78 HB2 0.00 0.00 0.15 -0.04 3.95 4.07 1mm5A14 SER 78 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 1mm5A14 TRP 79 H 0.15 -0.22 -0.36 -0.55 7.97 7.00 1mm5A14 TRP 79 HA -0.08 0.22 0.80 -0.75 4.62 4.81 1mm5A14 TRP 79 HB2 -0.04 -0.09 -0.13 -0.04 3.23 2.93 1mm5A14 TRP 79 HB3 -0.05 -0.01 -0.08 -0.04 3.23 3.06 1mm5A14 TRP 79 HD1 -0.05 0.28 0.18 -0.04 7.22 7.58 1mm5A14 TRP 79 HE1 -0.04 -0.01 0.03 -0.04 10.20 10.14 1mm5A14 TRP 79 HE3 -0.03 -0.02 -0.05 -0.04 7.59 7.45 1mm5A14 TRP 79 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.37 1mm5A14 TRP 79 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 1mm5A14 TRP 79 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1mm5A14 ASN 80 H 0.13 -0.17 0.03 -0.55 8.53 7.97 1mm5A14 ASN 80 HA -0.04 0.07 0.33 -0.75 4.76 4.37 1mm5A14 ASN 80 HB2 0.04 -0.09 0.14 -0.04 2.88 2.94 1mm5A14 ASN 80 HB3 -0.02 0.20 0.11 -0.04 2.79 3.04 1mm5A14 ASN 80 HD21 0.07 -0.05 0.02 -0.04 7.03 7.03 1mm5A14 ASN 80 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1mm5A14 LYS 81 H -0.08 0.08 0.12 -0.55 8.42 7.98 1mm5A14 LYS 81 HA -0.38 0.25 0.87 -0.75 4.32 4.31 1mm5A14 LYS 81 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 1mm5A14 LYS 81 HB3 -0.08 -0.05 0.18 -0.04 1.79 1.80 1mm5A14 LYS 81 HG2 -0.17 0.01 -0.18 -0.04 1.46 1.08 1mm5A14 LYS 81 HG3 -0.10 -0.02 0.00 -0.04 1.46 1.31 1mm5A14 LYS 81 HD2 -0.15 -0.03 0.04 -0.04 1.69 1.50 1mm5A14 LYS 81 HD3 -0.41 -0.01 0.10 -0.04 1.68 1.32 1mm5A14 LYS 81 HE2 -0.28 0.17 -0.06 -0.04 2.99 2.78 1mm5A14 LYS 81 HE3 -0.19 -0.05 -0.02 -0.04 2.99 2.70 1mm5A14 TRP 82 H -0.10 0.08 0.14 -0.55 7.97 7.55 1mm5A14 TRP 82 HA 0.03 0.27 0.45 -0.75 4.62 4.62 1mm5A14 TRP 82 HB2 -0.00 -0.02 0.10 -0.04 3.23 3.27 1mm5A14 TRP 82 HB3 0.01 -0.01 -0.10 -0.04 3.23 3.08 1mm5A14 TRP 82 HD1 0.02 -0.01 -0.42 -0.04 7.22 6.77 1mm5A14 TRP 82 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1mm5A14 TRP 82 HE3 -0.00 -0.02 0.03 -0.04 7.59 7.56 1mm5A14 TRP 82 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1mm5A14 TRP 82 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 1mm5A14 TRP 82 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1mm5A14 GLU 83 H 0.30 0.10 0.23 -0.55 8.60 8.68 1mm5A14 GLU 83 HA 0.02 0.24 0.94 -0.75 4.29 4.73 1mm5A14 GLU 83 HB2 0.19 -0.10 0.24 -0.04 2.09 2.39 1mm5A14 GLU 83 HB3 -0.19 0.07 0.02 -0.04 1.99 1.84 1mm5A14 GLU 83 HG2 -0.23 -0.01 -0.13 -0.04 2.34 1.94 1mm5A14 GLU 83 HG3 0.04 0.17 0.01 -0.04 2.34 2.53 1mm5A14 PRO 84 HA 0.05 0.11 0.52 -0.51 4.44 4.61 1mm5A14 PRO 84 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1mm5A14 PRO 84 HB3 0.03 -0.04 0.08 -0.04 2.02 2.04 1mm5A14 PRO 84 HG2 0.06 0.30 0.27 -0.04 2.03 2.62 1mm5A14 PRO 84 HG3 0.06 -0.07 0.13 -0.04 2.03 2.11 1mm5A14 PRO 84 HD2 0.04 0.13 0.37 -0.04 3.68 4.17 1mm5A14 PRO 84 HD3 0.11 0.14 0.03 -0.04 3.65 3.90 1mm5A14 ILE 85 H 0.03 0.23 0.34 -0.55 8.25 8.31 1mm5A14 ILE 85 HA 0.08 0.17 0.88 -0.75 4.18 4.55 1mm5A14 ILE 85 HB 0.19 0.05 -0.18 -0.04 1.89 1.91 1mm5A14 ILE 85 HG12 0.09 -0.04 -0.39 -0.04 1.49 1.11 1mm5A14 ILE 85 HG13 0.10 0.03 -0.67 -0.04 1.21 0.63 1mm5A14 ILE 85 HG23 0.18 -0.02 0.03 -0.04 0.93 1.09 1mm5A14 ILE 85 HD13 0.14 0.00 -0.23 -0.04 0.88 0.76 1mm5A14 ALA 86 H 0.06 0.49 0.26 -0.55 8.40 8.67 1mm5A14 ALA 86 HA 0.01 0.49 1.07 -0.75 4.34 5.16 1mm5A14 ALA 86 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1mm5A14 GLY 87 H 0.05 0.30 0.31 -0.55 8.43 8.55 1mm5A14 GLY 87 HA2 0.12 0.12 1.15 -0.51 4.01 4.89 1mm5A14 GLY 87 HA3 0.13 0.04 0.29 -0.51 4.01 3.96 1mm5A14 TYR 88 H 0.22 0.22 0.30 -0.55 8.29 8.48 1mm5A14 TYR 88 HA -0.05 0.27 0.76 -0.75 4.56 4.79 1mm5A14 TYR 88 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 1mm5A14 TYR 88 HB3 0.10 -0.01 -0.01 -0.04 2.98 3.02 1mm5A14 TYR 88 HD2 0.09 0.02 -0.10 -0.04 7.15 7.13 1mm5A14 TYR 88 HE2 0.05 0.02 -0.22 -0.04 6.85 6.66 1mm5A14 GLY 89 H -0.05 0.75 0.45 -0.55 8.43 9.03 1mm5A14 GLY 89 HA2 0.32 0.04 1.10 -0.51 4.01 4.97 1mm5A14 GLY 89 HA3 0.40 0.06 0.37 -0.51 4.01 4.32 1mm5A14 TRP 90 H 0.43 0.52 0.31 -0.55 7.97 8.68 1mm5A14 TRP 90 HA 0.24 0.32 1.17 -0.75 4.62 5.60 1mm5A14 TRP 90 HB2 0.18 -0.03 -0.02 -0.04 3.23 3.32 1mm5A14 TRP 90 HB3 0.19 -0.08 0.23 -0.04 3.23 3.53 1mm5A14 TRP 90 HD1 0.16 -0.01 -0.04 -0.04 7.22 7.29 1mm5A14 TRP 90 HE1 0.05 -0.05 -0.06 -0.04 10.20 10.10 1mm5A14 TRP 90 HE3 0.20 -0.08 0.04 -0.04 7.59 7.71 1mm5A14 TRP 90 HZ2 0.07 0.01 -0.03 -0.04 7.44 7.45 1mm5A14 TRP 90 HZ3 0.15 -0.01 0.01 -0.04 7.13 7.23 1mm5A14 TRP 90 HH2 0.10 0.00 -0.01 -0.04 7.19 7.25 1mm5A14 GLU 91 H -0.14 0.69 0.33 -0.55 8.60 8.92 1mm5A14 GLU 91 HA -0.22 0.22 0.92 -0.75 4.29 4.46 1mm5A14 GLU 91 HB2 -0.11 0.02 -0.35 -0.04 2.09 1.61 1mm5A14 GLU 91 HB3 -0.26 0.00 -0.12 -0.04 1.99 1.57 1mm5A14 GLU 91 HG2 -0.14 -0.00 -0.05 -0.04 2.34 2.10 1mm5A14 GLU 91 HG3 -0.16 -0.03 -0.36 -0.04 2.34 1.76 1mm5A14 SER 92 H -0.22 0.64 0.39 -0.55 8.46 8.73 1mm5A14 SER 92 HA -0.26 0.11 0.94 -0.75 4.49 4.53 1mm5A14 SER 92 HB2 -0.21 -0.00 0.19 -0.04 3.95 3.88 1mm5A14 SER 92 HB3 0.09 -0.06 0.16 -0.04 3.93 4.07 1mm5A14 THR 93 H -0.07 0.22 0.23 -0.55 8.28 8.10 1mm5A14 THR 93 HA 0.04 0.23 0.87 -0.75 4.39 4.77 1mm5A14 THR 93 HB -0.03 -0.00 0.07 -0.04 4.32 4.32 1mm5A14 THR 93 HG23 0.15 0.01 -0.05 -0.04 1.22 1.29 1mm5A14 TRP 94 H 0.09 0.81 0.44 -0.55 7.97 8.75 1mm5A14 TRP 94 HA -0.03 0.10 0.78 -0.75 4.62 4.71 1mm5A14 TRP 94 HB2 -0.03 -0.02 -0.16 -0.04 3.23 2.98 1mm5A14 TRP 94 HB3 -0.01 -0.01 -0.11 -0.04 3.23 3.06 1mm5A14 TRP 94 HD1 -0.03 -0.05 -0.25 -0.04 7.22 6.85 1mm5A14 TRP 94 HE1 -0.00 -0.05 -0.02 -0.04 10.20 10.09 1mm5A14 TRP 94 HE3 -0.01 -0.02 0.14 -0.04 7.59 7.67 1mm5A14 TRP 94 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.40 1mm5A14 TRP 94 HZ3 -0.00 -0.01 0.05 -0.04 7.13 7.13 1mm5A14 TRP 94 HH2 0.00 -0.04 0.03 -0.04 7.19 7.14 1mm5A14 ARG 95 H 0.43 0.16 0.19 -0.55 8.46 8.69 1mm5A14 ARG 95 HA 0.14 0.28 1.01 -0.75 4.34 5.01 1mm5A14 ARG 95 HB2 0.11 -0.06 0.11 -0.04 1.90 2.02 1mm5A14 ARG 95 HB3 0.09 0.14 0.11 -0.04 1.80 2.10 1mm5A14 ARG 95 HG2 -0.04 0.11 -0.09 -0.04 1.67 1.61 1mm5A14 ARG 95 HG3 -0.02 -0.19 -0.37 -0.04 1.67 1.05 1mm5A14 ARG 95 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.11 1mm5A14 ARG 95 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 1mm5A14 PRO 96 HA 0.09 0.07 0.45 -0.51 4.44 4.54 1mm5A14 PRO 96 HB2 0.09 -0.30 0.18 -0.04 2.28 2.21 1mm5A14 PRO 96 HB3 0.16 0.06 0.11 -0.04 2.02 2.31 1mm5A14 PRO 96 HG2 0.19 0.12 0.03 -0.04 2.03 2.33 1mm5A14 PRO 96 HG3 0.43 -0.00 0.02 -0.04 2.03 2.44 1mm5A14 PRO 96 HD2 0.19 0.25 0.17 -0.04 3.68 4.26 1mm5A14 PRO 96 HD3 0.24 0.16 0.10 -0.04 3.65 4.11 1mm5A14 LEU 97 H 0.05 0.01 0.22 -0.55 8.37 8.09 1mm5A14 LEU 97 HA 0.05 0.29 0.84 -0.75 4.35 4.78 1mm5A14 LEU 97 HB2 0.02 -0.07 0.14 -0.04 1.64 1.69 1mm5A14 LEU 97 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 1mm5A14 LEU 97 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 1mm5A14 LEU 97 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1mm5A14 LEU 97 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 1mm5A14 ALA 98 H 0.03 -0.05 0.15 -0.55 8.40 7.98 1mm5A14 ALA 98 HA 0.01 0.13 0.52 -0.75 4.34 4.25 1mm5A14 ALA 98 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1mm5A14 ASP 99 H 0.06 0.03 -0.22 -0.55 8.40 7.73 1mm5A14 ASP 99 HA 0.08 0.20 0.87 -0.75 4.63 5.03 1mm5A14 ASP 99 HB2 0.14 0.06 0.02 -0.04 2.71 2.89 1mm5A14 ASP 99 HB3 0.22 -0.18 0.10 -0.04 2.70 2.80 1mm5A14 GLU 100 H 0.11 0.02 0.16 -0.55 8.60 8.35 1mm5A14 GLU 100 HA 0.08 0.34 0.86 -0.75 4.29 4.82 1mm5A14 GLU 100 HB2 0.05 0.04 -0.04 -0.04 2.09 2.10 1mm5A14 GLU 100 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 1mm5A14 GLU 100 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 1mm5A14 GLU 100 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 1mm5A14 ASN 101 H 0.07 -0.09 0.16 -0.55 8.53 8.12 1mm5A14 ASN 101 HA -0.07 0.21 0.59 -0.75 4.76 4.74 1mm5A14 ASN 101 HB2 -0.45 -0.04 0.14 -0.04 2.88 2.48 1mm5A14 ASN 101 HB3 -1.01 -0.07 0.08 -0.04 2.79 1.74 1mm5A14 ASN 101 HD21 0.02 -0.15 0.05 -0.04 7.03 6.90 1mm5A14 ASN 101 HD22 0.01 0.06 -0.01 -0.04 7.74 7.75 1mm5A14 PHE 102 H 0.25 -0.13 -0.18 -0.55 8.34 7.72 1mm5A14 PHE 102 HA 0.14 0.11 0.54 -0.75 4.62 4.65 1mm5A14 PHE 102 HB2 0.19 -0.16 0.08 -0.04 3.15 3.22 1mm5A14 PHE 102 HB3 0.11 0.03 0.02 -0.04 3.06 3.18 1mm5A14 PHE 102 HD2 0.23 -0.10 0.03 -0.04 7.28 7.40 1mm5A14 PHE 102 HE2 0.09 -0.06 -0.04 -0.04 7.38 7.33 1mm5A14 PHE 102 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 1mm5A14 HIS 103 H -0.11 0.17 0.14 -0.55 8.41 8.07 1mm5A14 HIS 103 HA -0.03 0.19 0.76 -0.75 4.63 4.79 1mm5A14 HIS 103 HB2 -0.13 -0.10 -0.01 -0.04 3.26 2.99 1mm5A14 HIS 103 HB3 -0.09 0.01 -0.15 -0.04 3.20 2.93 1mm5A14 HIS 103 HD2 -0.03 0.18 -0.22 -0.04 6.97 6.86 1mm5A14 HIS 103 HE1 0.44 -0.03 -0.08 -0.04 7.75 8.04 1mm5A14 LEU 104 H -0.06 0.36 0.36 -0.55 8.37 8.48 1mm5A14 LEU 104 HA -0.08 0.23 1.02 -0.75 4.35 4.76 1mm5A14 LEU 104 HB2 0.08 0.16 -0.00 -0.04 1.64 1.84 1mm5A14 LEU 104 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1mm5A14 LEU 104 HG -0.20 0.16 -0.09 -0.04 1.64 1.47 1mm5A14 LEU 104 HD13 0.24 -0.03 -0.13 -0.04 0.93 0.97 1mm5A14 LEU 104 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 1mm5A14 GLY 105 H -0.03 0.28 0.34 -0.55 8.43 8.48 1mm5A14 GLY 105 HA2 0.07 0.15 0.61 -0.51 4.01 4.32 1mm5A14 GLY 105 HA3 -0.06 0.05 0.47 -0.51 4.01 3.96 1mm5A14 LEU 106 H -0.04 0.35 0.39 -0.55 8.37 8.53 1mm5A14 LEU 106 HA -0.08 0.14 0.84 -0.75 4.35 4.49 1mm5A14 LEU 106 HB2 -0.11 0.03 0.17 -0.04 1.64 1.69 1mm5A14 LEU 106 HB3 -0.05 0.06 -0.11 -0.04 1.64 1.50 1mm5A14 LEU 106 HG -0.02 -0.03 0.00 -0.04 1.64 1.56 1mm5A14 LEU 106 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1mm5A14 LEU 106 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1mm5A14 GLY 107 H -0.16 0.50 0.42 -0.55 8.43 8.65 1mm5A14 GLY 107 HA2 -0.05 -0.03 0.50 -0.51 4.01 3.91 1mm5A14 GLY 107 HA3 0.00 0.30 0.85 -0.51 4.01 4.66 1mm5A14 PHE 108 H 0.42 0.37 0.39 -0.55 8.34 8.97 1mm5A14 PHE 108 HA 0.09 0.18 1.08 -0.75 4.62 5.22 1mm5A14 PHE 108 HB2 0.17 -0.01 0.11 -0.04 3.15 3.38 1mm5A14 PHE 108 HB3 0.10 -0.04 0.09 -0.04 3.06 3.17 1mm5A14 PHE 108 HD2 0.14 0.01 -0.03 -0.04 7.28 7.36 1mm5A14 PHE 108 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 1mm5A14 PHE 108 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 1mm5A14 THR 109 H 0.27 0.29 0.22 -0.55 8.28 8.51 1mm5A14 THR 109 HA 0.25 0.06 0.86 -0.75 4.39 4.81 1mm5A14 THR 109 HB 0.11 0.03 -0.13 -0.04 4.32 4.28 1mm5A14 THR 109 HG23 0.13 0.00 -0.32 -0.04 1.22 0.99 1mm5A14 ALA 110 H 0.20 0.44 0.18 -0.55 8.40 8.68 1mm5A14 ALA 110 HA 0.10 0.36 1.08 -0.75 4.34 5.13 1mm5A14 ALA 110 HB3 0.09 -0.03 0.05 -0.04 1.41 1.48 1mm5A14 GLY 111 H 0.08 0.50 0.33 -0.55 8.43 8.79 1mm5A14 GLY 111 HA2 0.10 0.10 0.92 -0.51 4.01 4.62 1mm5A14 GLY 111 HA3 0.09 0.03 0.19 -0.51 4.01 3.81 1mm5A14 VAL 112 H 0.08 0.48 0.12 -0.55 8.24 8.37 1mm5A14 VAL 112 HA 0.06 0.48 0.85 -0.75 4.13 4.76 1mm5A14 VAL 112 HB 0.05 -0.03 -0.25 -0.04 2.12 1.85 1mm5A14 VAL 112 HG13 0.04 -0.01 -0.41 -0.04 0.97 0.55 1mm5A14 VAL 112 HG23 0.06 0.04 0.10 -0.04 0.95 1.11 1mm5A14 THR 113 H 0.08 0.44 0.23 -0.55 8.28 8.48 1mm5A14 THR 113 HA 0.11 0.19 1.08 -0.75 4.39 5.01 1mm5A14 THR 113 HB 0.11 -0.02 -0.02 -0.04 4.32 4.35 1mm5A14 THR 113 HG23 0.13 0.00 0.08 -0.04 1.22 1.39 1mm5A14 ALA 114 H 0.10 0.56 0.33 -0.55 8.40 8.84 1mm5A14 ALA 114 HA 0.32 0.25 0.53 -0.75 4.34 4.69 1mm5A14 ALA 114 HB3 0.10 -0.03 -0.09 -0.04 1.41 1.35 1mm5A14 ARG 115 H 0.16 0.53 0.22 -0.55 8.46 8.82 1mm5A14 ARG 115 HA 0.06 0.09 0.62 -0.75 4.34 4.36 1mm5A14 ARG 115 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 1mm5A14 ARG 115 HB3 -0.05 0.15 -0.14 -0.04 1.80 1.72 1mm5A14 ARG 115 HG2 -0.21 0.05 -0.11 -0.04 1.67 1.36 1mm5A14 ARG 115 HG3 0.12 -0.11 0.04 -0.04 1.67 1.68 1mm5A14 ARG 115 HD2 0.05 -0.09 -0.24 -0.04 3.22 2.90 1mm5A14 ARG 115 HD3 -0.01 0.06 -0.10 -0.04 3.22 3.12 1mm5A14 ASP 116 H 0.06 0.19 0.09 -0.55 8.40 8.19 1mm5A14 ASP 116 HA 0.07 0.04 0.39 -0.75 4.63 4.37 1mm5A14 ASP 116 HB2 0.08 0.10 -0.40 -0.04 2.71 2.45 1mm5A14 ASP 116 HB3 0.09 -0.04 0.07 -0.04 2.70 2.78 1mm5A14 ASN 117 H 0.12 0.26 0.20 -0.55 8.53 8.56 1mm5A14 ASN 117 HA 0.13 0.08 0.29 -0.75 4.76 4.51 1mm5A14 ASN 117 HB2 0.13 -0.04 -0.39 -0.04 2.88 2.54 1mm5A14 ASN 117 HB3 0.21 -0.04 0.07 -0.04 2.79 2.99 1mm5A14 ASN 117 HD21 0.09 -0.05 0.01 -0.04 7.03 7.03 1mm5A14 ASN 117 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 1mm5A14 TRP 118 H 0.31 0.18 0.05 -0.55 7.97 7.96 1mm5A14 TRP 118 HA 0.02 0.14 0.67 -0.75 4.62 4.69 1mm5A14 TRP 118 HB2 0.02 -0.01 0.13 -0.04 3.23 3.33 1mm5A14 TRP 118 HB3 0.02 0.02 0.26 -0.04 3.23 3.48 1mm5A14 TRP 118 HD1 0.01 -0.00 0.02 -0.04 7.22 7.21 1mm5A14 TRP 118 HE1 0.01 0.00 -0.00 -0.04 10.20 10.16 1mm5A14 TRP 118 HE3 0.01 -0.02 -0.08 -0.04 7.59 7.46 1mm5A14 TRP 118 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1mm5A14 TRP 118 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.09 1mm5A14 TRP 118 HH2 0.00 0.01 -0.00 -0.04 7.19 7.15 1mm5A14 ASN 119 H -0.10 0.30 0.08 -0.55 8.53 8.26 1mm5A14 ASN 119 HA -0.12 0.05 0.38 -0.75 4.76 4.32 1mm5A14 ASN 119 HB2 0.09 -0.12 -0.48 -0.04 2.88 2.33 1mm5A14 ASN 119 HB3 0.09 0.02 -0.10 -0.04 2.79 2.76 1mm5A14 ASN 119 HD21 0.01 -0.02 0.12 -0.04 7.03 7.10 1mm5A14 ASN 119 HD22 0.03 -0.03 0.07 -0.04 7.74 7.78 1mm5A14 TYR 120 H 0.08 0.18 -0.03 -0.55 8.29 7.97 1mm5A14 TYR 120 HA -0.07 0.20 0.79 -0.75 4.56 4.73 1mm5A14 TYR 120 HB2 -0.01 -0.04 -0.16 -0.04 3.06 2.80 1mm5A14 TYR 120 HB3 0.00 -0.19 0.23 -0.04 2.98 2.99 1mm5A14 TYR 120 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.95 1mm5A14 TYR 120 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.69 1mm5A14 ILE 121 H -0.16 0.07 0.04 -0.55 8.25 7.65 1mm5A14 ILE 121 HA 0.03 0.09 0.52 -0.75 4.18 4.07 1mm5A14 ILE 121 HB -0.12 -0.00 0.05 -0.04 1.89 1.77 1mm5A14 ILE 121 HG12 -0.13 -0.00 0.05 -0.04 1.49 1.37 1mm5A14 ILE 121 HG13 -0.10 0.13 0.15 -0.04 1.21 1.34 1mm5A14 ILE 121 HG23 0.00 0.03 -0.02 -0.04 0.93 0.89 1mm5A14 ILE 121 HD13 -0.39 -0.03 0.03 -0.04 0.88 0.46 1mm5A14 PRO 122 HA 0.07 0.21 0.03 -0.51 4.44 4.25 1mm5A14 PRO 122 HB2 0.04 -0.02 0.10 -0.04 2.28 2.36 1mm5A14 PRO 122 HB3 0.05 0.02 -0.09 -0.04 2.02 1.96 1mm5A14 PRO 122 HG2 0.05 -0.00 0.05 -0.04 2.03 2.08 1mm5A14 PRO 122 HG3 0.07 0.04 -0.01 -0.04 2.03 2.08 1mm5A14 PRO 122 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 1mm5A14 PRO 122 HD3 0.07 0.12 0.23 -0.04 3.65 4.03 1mm5A14 LEU 123 H 0.04 0.44 0.37 -0.55 8.37 8.66 1mm5A14 LEU 123 HA -0.02 0.16 0.95 -0.75 4.35 4.69 1mm5A14 LEU 123 HB2 -0.07 0.08 0.22 -0.04 1.64 1.83 1mm5A14 LEU 123 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1mm5A14 LEU 123 HG -0.08 0.01 0.01 -0.04 1.64 1.54 1mm5A14 LEU 123 HD13 -0.17 -0.03 0.03 -0.04 0.93 0.72 1mm5A14 LEU 123 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.86 1mm5A14 PRO 124 HA 0.03 0.24 0.57 -0.51 4.44 4.77 1mm5A14 PRO 124 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.22 1mm5A14 PRO 124 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1mm5A14 PRO 124 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1mm5A14 PRO 124 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1mm5A14 PRO 124 HD2 -0.01 0.07 0.29 -0.04 3.68 3.98 1mm5A14 PRO 124 HD3 0.00 0.20 0.22 -0.04 3.65 4.04 1mm5A14 VAL 125 H 0.04 0.37 0.34 -0.55 8.24 8.44 1mm5A14 VAL 125 HA 0.02 0.08 0.76 -0.75 4.13 4.24 1mm5A14 VAL 125 HB 0.02 0.09 -0.17 -0.04 2.12 2.03 1mm5A14 VAL 125 HG13 0.04 0.02 0.02 -0.04 0.97 1.01 1mm5A14 VAL 125 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 1mm5A14 LEU 126 H 0.04 0.19 0.17 -0.55 8.37 8.21 1mm5A14 LEU 126 HA 0.08 0.36 1.10 -0.75 4.35 5.14 1mm5A14 LEU 126 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 1mm5A14 LEU 126 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 1mm5A14 LEU 126 HG 0.16 0.01 -0.07 -0.04 1.64 1.70 1mm5A14 LEU 126 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 1mm5A14 LEU 126 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 1mm5A14 LEU 127 H 0.12 0.42 0.30 -0.55 8.37 8.67 1mm5A14 LEU 127 HA 0.12 0.17 0.77 -0.75 4.35 4.65 1mm5A14 LEU 127 HB2 0.04 0.07 0.02 -0.04 1.64 1.72 1mm5A14 LEU 127 HB3 0.04 0.05 -0.11 -0.04 1.64 1.57 1mm5A14 LEU 127 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1mm5A14 LEU 127 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.62 1mm5A14 LEU 127 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.53 1mm5A14 PRO 128 HA -0.08 0.08 0.68 -0.51 4.44 4.60 1mm5A14 PRO 128 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 1mm5A14 PRO 128 HB3 -0.07 0.00 0.17 -0.04 2.02 2.09 1mm5A14 PRO 128 HG2 0.27 -0.22 0.41 -0.04 2.03 2.44 1mm5A14 PRO 128 HG3 0.12 0.01 0.22 -0.04 2.03 2.35 1mm5A14 PRO 128 HD2 0.12 0.18 0.37 -0.04 3.68 4.31 1mm5A14 PRO 128 HD3 0.16 0.09 0.27 -0.04 3.65 4.13 1mm5A14 LEU 129 H -0.08 0.48 0.45 -0.55 8.37 8.67 1mm5A14 LEU 129 HA 0.02 0.40 1.09 -0.75 4.35 5.10 1mm5A14 LEU 129 HB2 -0.04 0.00 -0.20 -0.04 1.64 1.36 1mm5A14 LEU 129 HB3 -0.04 -0.04 -0.17 -0.04 1.64 1.35 1mm5A14 LEU 129 HG -0.10 0.08 0.00 -0.04 1.64 1.58 1mm5A14 LEU 129 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.51 1mm5A14 LEU 129 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.67 1mm5A14 ALA 130 H -0.02 0.41 0.37 -0.55 8.40 8.61 1mm5A14 ALA 130 HA -0.06 0.11 0.89 -0.75 4.34 4.53 1mm5A14 ALA 130 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1mm5A14 SER 131 H -0.08 0.46 0.10 -0.55 8.46 8.40 1mm5A14 SER 131 HA -0.08 0.33 0.93 -0.75 4.49 4.91 1mm5A14 SER 131 HB2 -0.22 -0.06 -0.14 -0.04 3.95 3.50 1mm5A14 SER 131 HB3 -0.18 -0.01 -0.21 -0.04 3.93 3.49 1mm5A14 VAL 132 H -0.04 0.59 0.15 -0.55 8.24 8.40 1mm5A14 VAL 132 HA -0.17 0.39 0.90 -0.75 4.13 4.50 1mm5A14 VAL 132 HB -0.12 0.02 0.08 -0.04 2.12 2.05 1mm5A14 VAL 132 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.76 1mm5A14 VAL 132 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 1mm5A14 GLY 133 H -0.34 0.56 0.28 -0.55 8.43 8.39 1mm5A14 GLY 133 HA2 0.03 0.05 0.55 -0.51 4.01 4.13 1mm5A14 GLY 133 HA3 -0.10 0.13 0.65 -0.51 4.01 4.18 1mm5A14 TYR 134 H -0.02 0.83 0.30 -0.55 8.29 8.85 1mm5A14 TYR 134 HA 0.03 0.04 0.55 -0.75 4.56 4.42 1mm5A14 TYR 134 HB2 0.39 0.12 -0.09 -0.04 3.06 3.43 1mm5A14 TYR 134 HB3 0.10 -0.01 0.00 -0.04 2.98 3.04 1mm5A14 TYR 134 HD2 0.20 0.01 -0.23 -0.04 7.15 7.09 1mm5A14 TYR 134 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.81 1mm5A14 GLY 135 H -0.48 0.28 0.11 -0.55 8.43 7.79 1mm5A14 GLY 135 HA2 -0.25 0.04 0.36 -0.51 4.01 3.64 1mm5A14 GLY 135 HA3 -0.05 0.09 0.52 -0.51 4.01 4.05 1mm5A14 PRO 136 HA -0.15 0.12 0.51 -0.51 4.44 4.41 1mm5A14 PRO 136 HB2 -0.12 0.00 0.23 -0.04 2.28 2.35 1mm5A14 PRO 136 HB3 -0.09 0.03 0.15 -0.04 2.02 2.07 1mm5A14 PRO 136 HG2 -0.10 0.04 0.02 -0.04 2.03 1.96 1mm5A14 PRO 136 HG3 -0.05 0.01 0.10 -0.04 2.03 2.06 1mm5A14 PRO 136 HD2 -0.02 0.20 0.28 -0.04 3.68 4.10 1mm5A14 PRO 136 HD3 -0.04 0.05 0.23 -0.04 3.65 3.85 1mm5A14 VAL 137 H -0.18 0.29 -0.67 -0.55 8.24 7.14 1mm5A14 VAL 137 HA -0.49 0.29 1.03 -0.75 4.13 4.20 1mm5A14 VAL 137 HB -0.44 -0.03 -0.01 -0.04 2.12 1.61 1mm5A14 VAL 137 HG13 -0.45 0.02 -0.07 -0.04 0.97 0.43 1mm5A14 VAL 137 HG23 -0.09 -0.06 0.17 -0.04 0.95 0.93 1mm5A14 THR 138 H -0.34 0.59 0.17 -0.55 8.28 8.15 1mm5A14 THR 138 HA -0.18 0.05 0.82 -0.75 4.39 4.33 1mm5A14 THR 138 HB -0.15 0.04 -0.21 -0.04 4.32 3.96 1mm5A14 THR 138 HG23 -0.11 0.00 -0.30 -0.04 1.22 0.77 1mm5A14 PHE 139 H -0.02 0.43 0.15 -0.55 8.34 8.34 1mm5A14 PHE 139 HA -0.03 0.10 0.72 -0.75 4.62 4.65 1mm5A14 PHE 139 HB2 -0.04 0.29 0.29 -0.04 3.15 3.64 1mm5A14 PHE 139 HB3 -0.02 0.00 0.02 -0.04 3.06 3.02 1mm5A14 PHE 139 HD2 0.03 0.10 0.08 -0.04 7.28 7.45 1mm5A14 PHE 139 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 1mm5A14 PHE 139 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 1mm5A14 GLN 140 H 0.24 0.50 0.35 -0.55 8.47 9.02 1mm5A14 GLN 140 HA -0.00 0.34 1.00 -0.75 4.36 4.95 1mm5A14 GLN 140 HB2 0.01 0.05 -0.13 -0.04 2.15 2.05 1mm5A14 GLN 140 HB3 0.17 -0.23 0.10 -0.04 2.02 2.02 1mm5A14 GLN 140 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1mm5A14 GLN 140 HG3 -0.00 0.02 -0.10 -0.04 2.39 2.27 1mm5A14 GLN 140 HE21 0.09 0.03 -0.17 -0.04 6.97 6.88 1mm5A14 GLN 140 HE22 -0.47 -0.01 -0.18 -0.04 7.69 6.99 1mm5A14 MET 141 H -0.05 0.42 0.29 -0.55 8.47 8.58 1mm5A14 MET 141 HA -0.15 0.30 1.09 -0.75 4.52 5.01 1mm5A14 MET 141 HB2 -0.10 -0.01 -0.04 -0.04 2.15 1.96 1mm5A14 MET 141 HB3 -0.25 -0.02 -0.07 -0.04 2.03 1.64 1mm5A14 MET 141 HG2 -0.34 0.07 0.05 -0.04 2.63 2.36 1mm5A14 MET 141 HG3 -0.21 -0.01 -0.13 -0.04 2.56 2.17 1mm5A14 MET 141 HE3 -0.66 0.00 -0.07 -0.04 2.10 1.33 1mm5A14 THR 142 H -0.21 0.42 0.33 -0.55 8.28 8.27 1mm5A14 THR 142 HA -0.04 0.44 1.11 -0.75 4.39 5.15 1mm5A14 THR 142 HB -0.07 -0.15 0.09 -0.04 4.32 4.15 1mm5A14 THR 142 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.08 1mm5A14 TYR 143 H 0.27 0.50 0.23 -0.55 8.29 8.74 1mm5A14 TYR 143 HA 0.24 0.16 0.99 -0.75 4.56 5.20 1mm5A14 TYR 143 HB2 0.06 0.01 0.17 -0.04 3.06 3.25 1mm5A14 TYR 143 HB3 0.18 -0.04 -0.04 -0.04 2.98 3.03 1mm5A14 TYR 143 HD2 0.03 0.08 -0.13 -0.04 7.15 7.09 1mm5A14 TYR 143 HE2 -0.18 0.02 -0.20 -0.04 6.85 6.45 1mm5A14 ILE 144 H 0.03 0.55 0.19 -0.55 8.25 8.47 1mm5A14 ILE 144 HA 0.07 0.27 1.02 -0.75 4.18 4.79 1mm5A14 ILE 144 HB 0.01 -0.02 0.27 -0.04 1.89 2.11 1mm5A14 ILE 144 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 1mm5A14 ILE 144 HG13 0.04 -0.11 -0.41 -0.04 1.21 0.69 1mm5A14 ILE 144 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1mm5A14 ILE 144 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 1mm5A14 PRO 145 HA 0.04 -0.20 0.36 -0.51 4.44 4.13 1mm5A14 PRO 145 HB2 0.06 0.13 -0.06 -0.04 2.28 2.37 1mm5A14 PRO 145 HB3 0.08 -0.11 0.02 -0.04 2.02 1.97 1mm5A14 PRO 145 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 1mm5A14 PRO 145 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 1mm5A14 PRO 145 HD2 0.08 0.19 0.32 -0.04 3.68 4.22 1mm5A14 PRO 145 HD3 0.12 0.18 -0.09 -0.04 3.65 3.82 1mm5A14 GLY 146 H 0.05 -0.02 0.03 -0.55 8.43 7.95 1mm5A14 GLY 146 HA2 0.02 0.30 0.94 -0.51 4.01 4.76 1mm5A14 GLY 146 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 1mm5A14 THR 147 H 0.03 0.04 0.07 -0.55 8.28 7.87 1mm5A14 THR 147 HA -0.08 0.26 0.77 -0.75 4.39 4.59 1mm5A14 THR 147 HB -0.08 0.07 -0.08 -0.04 4.32 4.19 1mm5A14 THR 147 HG23 -0.12 -0.02 -0.01 -0.04 1.22 1.03 1mm5A14 TYR 148 H 0.07 0.16 -0.03 -0.55 8.29 7.94 1mm5A14 TYR 148 HA 0.02 0.20 0.54 -0.75 4.56 4.56 1mm5A14 TYR 148 HB2 0.02 -0.02 -0.16 -0.04 3.06 2.85 1mm5A14 TYR 148 HB3 0.02 -0.25 0.13 -0.04 2.98 2.84 1mm5A14 TYR 148 HD2 0.02 -0.08 0.01 -0.04 7.15 7.06 1mm5A14 TYR 148 HE2 0.02 -0.02 0.02 -0.04 6.85 6.84 1mm5A14 ASN 149 H 0.24 0.17 0.16 -0.55 8.53 8.56 1mm5A14 ASN 149 HA 0.09 0.25 0.87 -0.75 4.76 5.21 1mm5A14 ASN 149 HB2 0.05 0.05 0.12 -0.04 2.88 3.06 1mm5A14 ASN 149 HB3 0.08 0.03 0.02 -0.04 2.79 2.88 1mm5A14 ASN 149 HD21 0.12 0.00 0.02 -0.04 7.03 7.14 1mm5A14 ASN 149 HD22 0.07 0.04 0.02 -0.04 7.74 7.83 1mm5A14 ASN 150 H 0.09 -0.01 -0.00 -0.55 8.53 8.07 1mm5A14 ASN 150 HA 0.05 0.21 0.71 -0.75 4.76 4.97 1mm5A14 ASN 150 HB2 -0.04 -0.10 0.10 -0.04 2.88 2.79 1mm5A14 ASN 150 HB3 0.00 0.10 0.13 -0.04 2.79 2.98 1mm5A14 ASN 150 HD21 0.09 0.05 0.14 -0.04 7.03 7.27 1mm5A14 ASN 150 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1mm5A14 GLY 151 H 0.11 0.04 -0.77 -0.55 8.43 7.26 1mm5A14 GLY 151 HA2 0.09 -0.03 0.12 -0.51 4.01 3.68 1mm5A14 GLY 151 HA3 0.21 0.14 0.14 -0.51 4.01 3.99 1mm5A14 ASN 152 H -0.12 0.20 -0.26 -0.55 8.53 7.80 1mm5A14 ASN 152 HA -0.07 0.20 0.85 -0.75 4.76 4.98 1mm5A14 ASN 152 HB2 0.00 -0.37 0.05 -0.04 2.88 2.52 1mm5A14 ASN 152 HB3 -0.05 0.13 0.13 -0.04 2.79 2.96 1mm5A14 ASN 152 HD21 0.09 -0.29 -0.03 -0.04 7.03 6.76 1mm5A14 ASN 152 HD22 0.09 0.05 -0.02 -0.04 7.74 7.82 1mm5A14 VAL 153 H -0.17 0.43 0.24 -0.55 8.24 8.19 1mm5A14 VAL 153 HA -0.27 0.29 0.93 -0.75 4.13 4.33 1mm5A14 VAL 153 HB -0.02 -0.10 0.03 -0.04 2.12 1.99 1mm5A14 VAL 153 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 1mm5A14 VAL 153 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 1mm5A14 TYR 154 H -0.12 0.27 0.21 -0.55 8.29 8.10 1mm5A14 TYR 154 HA -0.11 0.32 1.14 -0.75 4.56 5.16 1mm5A14 TYR 154 HB2 -0.33 -0.06 0.10 -0.04 3.06 2.73 1mm5A14 TYR 154 HB3 -0.40 0.07 0.10 -0.04 2.98 2.72 1mm5A14 TYR 154 HD2 -0.25 0.05 0.00 -0.04 7.15 6.91 1mm5A14 TYR 154 HE2 0.06 -0.01 -0.12 -0.04 6.85 6.73 1mm5A14 PHE 155 H 0.08 0.38 0.32 -0.55 8.34 8.56 1mm5A14 PHE 155 HA 0.10 0.09 1.10 -0.75 4.62 5.16 1mm5A14 PHE 155 HB2 -0.09 0.00 -0.02 -0.04 3.15 2.99 1mm5A14 PHE 155 HB3 -0.21 -0.00 -0.05 -0.04 3.06 2.76 1mm5A14 PHE 155 HD2 0.06 0.03 -0.08 -0.04 7.28 7.26 1mm5A14 PHE 155 HE2 -0.24 -0.03 -0.05 -0.04 7.38 7.03 1mm5A14 PHE 155 HZ -2.19 -0.01 -0.07 -0.04 7.32 5.01 1mm5A14 ALA 156 H 0.33 0.36 0.37 -0.55 8.40 8.91 1mm5A14 ALA 156 HA 0.19 0.45 1.17 -0.75 4.34 5.39 1mm5A14 ALA 156 HB3 0.27 -0.01 0.06 -0.04 1.41 1.68 1mm5A14 TRP 157 H 0.35 0.37 0.27 -0.55 7.97 8.41 1mm5A14 TRP 157 HA 0.13 0.11 1.02 -0.75 4.62 5.12 1mm5A14 TRP 157 HB2 0.02 -0.02 -0.04 -0.04 3.23 3.15 1mm5A14 TRP 157 HB3 0.01 0.07 -0.04 -0.04 3.23 3.23 1mm5A14 TRP 157 HD1 0.21 0.14 -0.57 -0.04 7.22 6.96 1mm5A14 TRP 157 HE1 -0.96 -0.02 -0.09 -0.04 10.20 9.09 1mm5A14 TRP 157 HE3 0.22 -0.01 -0.17 -0.04 7.59 7.59 1mm5A14 TRP 157 HZ2 -0.16 -0.03 -0.13 -0.04 7.44 7.08 1mm5A14 TRP 157 HZ3 0.00 -0.06 -0.14 -0.04 7.13 6.89 1mm5A14 TRP 157 HH2 -0.15 0.02 -0.22 -0.04 7.19 6.79 1mm5A14 MET 158 H 0.08 0.63 0.32 -0.55 8.47 8.96 1mm5A14 MET 158 HA 0.03 0.13 0.96 -0.75 4.52 4.89 1mm5A14 MET 158 HB2 0.06 0.18 0.16 -0.04 2.15 2.52 1mm5A14 MET 158 HB3 0.11 -0.02 -0.06 -0.04 2.03 2.03 1mm5A14 MET 158 HG2 0.10 0.01 -0.05 -0.04 2.63 2.65 1mm5A14 MET 158 HG3 0.15 -0.00 -0.11 -0.04 2.56 2.56 1mm5A14 MET 158 HE3 -0.21 -0.00 -0.05 -0.04 2.10 1.80 1mm5A14 ARG 159 H -0.19 0.24 0.21 -0.55 8.46 8.16 1mm5A14 ARG 159 HA -0.21 0.46 1.14 -0.75 4.34 4.98 1mm5A14 ARG 159 HB2 -0.25 0.05 -0.05 -0.04 1.90 1.61 1mm5A14 ARG 159 HB3 -0.21 -0.14 0.12 -0.04 1.80 1.53 1mm5A14 ARG 159 HG2 -0.17 -0.04 -0.13 -0.04 1.67 1.29 1mm5A14 ARG 159 HG3 -0.81 0.10 -0.04 -0.04 1.67 0.88 1mm5A14 ARG 159 HD2 -0.32 -0.02 -0.20 -0.04 3.22 2.65 1mm5A14 ARG 159 HD3 -0.25 0.02 -0.22 -0.04 3.22 2.73 1mm5A14 PHE 160 H 0.14 0.38 0.30 -0.55 8.34 8.61 1mm5A14 PHE 160 HA -0.05 0.31 1.04 -0.75 4.62 5.16 1mm5A14 PHE 160 HB2 0.04 -0.03 0.09 -0.04 3.15 3.21 1mm5A14 PHE 160 HB3 0.06 0.03 -0.06 -0.04 3.06 3.06 1mm5A14 PHE 160 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.13 1mm5A14 PHE 160 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 1mm5A14 PHE 160 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 1mm5A14 GLN 161 H 0.04 0.30 0.25 -0.55 8.47 8.51 1mm5A14 GLN 161 HA 0.13 0.17 0.93 -0.75 4.36 4.84 1mm5A14 GLN 161 HB2 -0.04 0.02 0.05 -0.04 2.15 2.13 1mm5A14 GLN 161 HB3 -0.04 -0.04 0.18 -0.04 2.02 2.08 1mm5A14 GLN 161 HG2 -0.01 0.07 -0.08 -0.04 2.40 2.34 1mm5A14 GLN 161 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.28 1mm5A14 GLN 161 HE21 -0.09 -0.03 -0.07 -0.04 6.97 6.74 1mm5A14 GLN 161 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.52 1mm5A14 PHE 162 H 0.29 0.66 0.39 -0.55 8.34 9.13 1mm5A14 PHE 162 HA 0.04 0.15 1.00 -0.75 4.62 5.06 1mm5A14 PHE 162 HB2 0.16 -0.04 -0.08 -0.04 3.15 3.16 1mm5A14 PHE 162 HB3 0.23 -0.05 -0.02 -0.04 3.06 3.18 1mm5A14 PHE 162 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 1mm5A14 PHE 162 HE2 -0.20 0.17 0.07 -0.04 7.38 7.38 1mm5A14 PHE 162 HZ -0.12 -0.10 0.06 -0.04 7.32 7.12 1mm5A14 LEU 163 H 0.17 0.28 0.15 -0.55 8.37 8.42 1mm5A14 LEU 163 HA 0.20 0.03 0.77 -0.75 4.35 4.60 1mm5A14 LEU 163 HB2 0.07 0.02 0.01 -0.04 1.64 1.69 1mm5A14 LEU 163 HB3 0.10 0.07 -0.04 -0.04 1.64 1.73 1mm5A14 LEU 163 HG -0.03 -0.04 0.03 -0.04 1.64 1.56 1mm5A14 LEU 163 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1mm5A14 LEU 163 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 1mm5A14 GLU 164 H 0.06 0.10 0.07 -0.55 8.60 8.29 1mm5A14 GLU 164 HA -0.05 -0.02 0.32 -0.75 4.29 3.78 1mm5A14 GLU 164 HB2 -0.13 0.26 -0.08 -0.04 2.09 2.09 1mm5A14 GLU 164 HB3 -0.25 -0.11 0.13 -0.04 1.99 1.71 1mm5A14 GLU 164 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.23 1mm5A14 GLU 164 HG3 -0.07 0.07 -0.11 -0.04 2.34 2.19 1mm5A14 HIS 165 H -0.18 0.08 0.10 -0.55 8.41 7.86 1mm5A14 HIS 165 HA -0.30 -0.04 0.37 -0.75 4.63 3.90 1mm5A14 HIS 165 HB2 -0.01 0.31 -0.19 -0.04 3.26 3.34 1mm5A14 HIS 165 HB3 0.00 -0.07 0.15 -0.04 3.20 3.24 1mm5A14 HIS 165 HD2 0.11 -0.04 0.04 -0.04 6.97 7.03 1mm5A14 HIS 165 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1mm5A14 HIS 166 H -0.41 0.13 -0.04 -0.55 8.41 7.54 1mm5A14 HIS 166 HA -0.21 0.23 0.83 -0.75 4.63 4.73 1mm5A14 HIS 166 HB2 -0.31 -0.03 0.00 -0.04 3.26 2.89 1mm5A14 HIS 166 HB3 -0.28 0.01 0.17 -0.04 3.20 3.06 1mm5A14 HIS 166 HD2 -0.37 -0.11 -0.29 -0.04 6.97 6.15 1mm5A14 HIS 166 HE1 -0.85 0.01 -0.10 -0.04 7.75 6.76 1mm5A14 HIS 167 H 0.11 0.18 -0.20 -0.55 8.41 7.95 1mm5A14 HIS 167 HA 0.05 0.07 0.55 -0.75 4.63 4.54 1mm5A14 HIS 167 HB2 0.04 0.10 0.15 -0.04 3.26 3.51 1mm5A14 HIS 167 HB3 0.03 0.10 -0.07 -0.04 3.20 3.22 1mm5A14 HIS 167 HD2 0.03 0.05 -0.05 -0.04 6.97 6.96 1mm5A14 HIS 167 HE1 0.06 0.05 -0.04 -0.04 7.75 7.77 1mm5A14 HIS 168 H 0.22 0.07 -0.01 -0.55 8.41 8.15 1mm5A14 HIS 168 HA 0.04 0.21 0.62 -0.75 4.63 4.74 1mm5A14 HIS 168 HB2 0.06 -0.02 0.05 -0.04 3.26 3.32 1mm5A14 HIS 168 HB3 0.02 0.01 0.02 -0.04 3.20 3.20 1mm5A14 HIS 168 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 1mm5A14 HIS 168 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 1mm5A14 HIS 169 H 0.13 -0.05 -0.02 -0.55 8.41 7.92 1mm5A14 HIS 169 HA -0.12 0.18 0.54 -0.75 4.63 4.47 1mm5A14 HIS 169 HB2 -0.20 -0.03 0.07 -0.04 3.26 3.07 1mm5A14 HIS 169 HB3 -0.64 -0.03 0.00 -0.04 3.20 2.49 1mm5A14 HIS 169 HD2 -0.10 0.06 0.06 -0.04 6.97 6.94 1mm5A14 HIS 169 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1mm5A14 HIS 170 H -0.01 -0.05 -0.16 -0.55 8.41 7.64 1mm5A14 HIS 170 HA 0.00 0.30 0.66 -0.75 4.63 4.84 1mm5A14 HIS 170 HB2 0.01 0.00 0.01 -0.04 3.26 3.25 1mm5A14 HIS 170 HB3 -0.02 0.04 0.01 -0.04 3.20 3.20 1mm5A14 HIS 170 HD2 -0.20 0.19 -0.27 -0.04 6.97 6.65 1mm5A14 HIS 170 HE1 -0.10 0.01 -0.06 -0.04 7.75 7.57