============================================================================= 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 0.432 -32.665 20.986 -99.200 -91.000 TRP6 6 1.020 1.512 -31.725 22.861 -99.200 -91.000 PHE 10 1.000 -1.420 -27.841 15.615 -99.200 -91.000 TRP 18 1.040 -9.987 -15.092 12.068 -99.200 -91.000 TRP6 18 1.020 -11.495 -13.393 12.705 -99.200 -91.000 HIS 23 0.900 3.314 -11.736 6.118 -99.200 -91.000 TYR 24 0.840 2.697 -7.880 13.158 -99.200 -91.000 TYR 27 0.840 5.382 -0.095 4.560 -99.200 -91.000 TRP 33 1.040 18.072 12.225 -7.607 -99.200 -91.000 TRP6 33 1.020 18.726 10.010 -7.123 -99.200 -91.000 HIS 34 0.900 19.765 16.483 -0.900 -99.200 -91.000 PHE 37 1.000 14.436 26.215 -10.478 -99.200 -91.000 TYR 39 0.840 7.570 29.831 -2.424 -99.200 -91.000 TYR 47 0.840 21.285 26.664 12.283 -99.200 -91.000 TRP 52 1.040 14.262 8.551 15.057 -99.200 -91.000 TRP6 52 1.020 15.805 10.320 15.294 -99.200 -91.000 PHE 56 1.000 5.257 0.840 12.215 -99.200 -91.000 TRP 61 1.040 -5.342 -13.353 0.214 -99.200 -91.000 TRP6 61 1.020 -4.064 -13.896 2.121 -99.200 -91.000 TRP 67 1.040 0.147 -8.751 -2.652 -99.200 -91.000 TRP6 67 1.020 1.996 -7.805 -1.532 -99.200 -91.000 HIS 68 0.900 -6.729 -2.656 -1.560 -99.200 -91.000 TYR 71 0.840 1.545 3.140 2.375 -99.200 -91.000 PHE 75 1.000 5.582 12.033 10.706 -99.200 -91.000 TRP 79 1.040 5.354 17.097 27.157 -99.200 -91.000 TRP6 79 1.020 3.892 18.475 28.394 -99.200 -91.000 TRP 82 1.040 1.548 10.143 20.758 -99.200 -91.000 TRP6 82 1.020 3.213 11.657 21.467 -99.200 -91.000 TYR 88 0.840 -8.109 0.903 3.903 -99.200 -91.000 TRP 90 1.040 -6.220 -2.911 -5.683 -99.200 -91.000 TRP6 90 1.020 -8.554 -2.565 -5.693 -99.200 -91.000 TRP 94 1.040 1.570 -9.325 -13.082 -99.200 -91.000 TRP6 94 1.020 0.377 -7.444 -13.862 -99.200 -91.000 PHE 102 1.000 13.632 -6.640 -9.444 -99.200 -91.000 HIS 103 0.900 7.968 -8.278 -5.633 -99.200 -91.000 PHE 108 1.000 -2.238 4.549 -9.563 -99.200 -91.000 TRP 118 1.040 -10.603 25.630 10.635 -99.200 -91.000 TRP6 118 1.020 -10.838 25.997 8.316 -99.200 -91.000 TYR 120 0.840 -11.038 15.443 15.976 -99.200 -91.000 TYR 134 0.840 17.805 -8.978 -5.555 -99.200 -91.000 PHE 139 1.000 15.734 -0.325 -2.111 -99.200 -91.000 TYR 143 0.840 7.966 11.088 -10.790 -99.200 -91.000 TYR 148 0.840 6.249 21.255 -17.599 -99.200 -91.000 TYR 154 0.840 13.744 9.623 -8.132 -99.200 -91.000 PHE 155 1.000 11.454 12.422 -0.657 -99.200 -91.000 TRP 157 1.040 9.512 5.432 3.393 -99.200 -91.000 TRP6 157 1.020 9.743 7.766 3.142 -99.200 -91.000 PHE 160 1.000 12.416 -7.326 7.590 -99.200 -91.000 PHE 162 1.000 9.731 -10.040 12.103 -99.200 -91.000 HIS 165 0.900 4.588 -20.240 12.804 -99.200 -91.000 HIS 166 0.900 2.655 -20.337 20.263 -99.200 -91.000 HIS 167 0.900 9.235 -17.618 15.532 -99.200 -91.000 HIS 168 0.900 6.946 -26.143 20.009 -99.200 -91.000 HIS 169 0.900 10.995 -27.368 16.099 -99.200 -91.000 HIS 170 0.900 13.945 -18.274 14.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A2 MET 1 HA -0.04 0.01 0.20 -0.75 4.52 3.93 1mm5A2 MET 1 HB2 0.09 -0.10 0.04 -0.04 2.15 2.14 1mm5A2 MET 1 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.94 1mm5A2 MET 1 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 1mm5A2 MET 1 HG3 0.10 0.01 0.02 -0.04 2.56 2.64 1mm5A2 MET 1 HE3 0.03 0.01 0.00 -0.04 2.10 2.11 1mm5A2 ASN 2 H 0.07 0.14 0.07 -0.55 8.53 8.26 1mm5A2 ASN 2 HA -0.02 0.29 0.85 -0.75 4.76 5.13 1mm5A2 ASN 2 HB2 0.04 0.05 -0.01 -0.04 2.88 2.92 1mm5A2 ASN 2 HB3 0.04 -0.30 0.15 -0.04 2.79 2.64 1mm5A2 ASN 2 HD21 0.02 -0.03 0.00 -0.04 7.03 6.99 1mm5A2 ASN 2 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1mm5A2 ALA 3 H 0.02 0.16 0.18 -0.55 8.40 8.22 1mm5A2 ALA 3 HA 0.04 0.22 0.58 -0.75 4.34 4.43 1mm5A2 ALA 3 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1mm5A2 ASP 4 H 0.06 0.12 0.12 -0.55 8.40 8.16 1mm5A2 ASP 4 HA 0.09 0.17 0.53 -0.75 4.63 4.67 1mm5A2 ASP 4 HB2 0.05 0.06 0.05 -0.04 2.71 2.83 1mm5A2 ASP 4 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 1mm5A2 GLU 5 H 0.10 0.00 -0.31 -0.55 8.60 7.85 1mm5A2 GLU 5 HA 0.10 0.09 0.36 -0.75 4.29 4.09 1mm5A2 GLU 5 HB2 0.09 -0.07 0.06 -0.04 2.09 2.13 1mm5A2 GLU 5 HB3 0.19 0.06 -0.03 -0.04 1.99 2.17 1mm5A2 GLU 5 HG2 0.14 0.10 -0.00 -0.04 2.34 2.53 1mm5A2 GLU 5 HG3 0.08 -0.01 0.08 -0.04 2.34 2.45 1mm5A2 TRP 6 H 0.32 0.23 -0.60 -0.55 7.97 7.37 1mm5A2 TRP 6 HA -0.01 0.11 0.48 -0.75 4.62 4.45 1mm5A2 TRP 6 HB2 0.02 0.20 0.15 -0.04 3.23 3.55 1mm5A2 TRP 6 HB3 0.05 0.03 0.00 -0.04 3.23 3.27 1mm5A2 TRP 6 HD1 0.05 -0.01 -0.01 -0.04 7.22 7.20 1mm5A2 TRP 6 HE1 -0.02 -0.01 0.00 -0.04 10.20 10.13 1mm5A2 TRP 6 HE3 -0.01 -0.05 -0.09 -0.04 7.59 7.39 1mm5A2 TRP 6 HZ2 -0.04 -0.01 0.00 -0.04 7.44 7.35 1mm5A2 TRP 6 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.09 1mm5A2 TRP 6 HH2 0.00 0.00 0.00 -0.04 7.19 7.16 1mm5A2 MET 7 H 0.20 0.22 -0.30 -0.55 8.47 8.04 1mm5A2 MET 7 HA 0.20 0.10 0.56 -0.75 4.52 4.62 1mm5A2 MET 7 HB2 0.13 0.03 0.13 -0.04 2.15 2.40 1mm5A2 MET 7 HB3 0.09 0.10 0.14 -0.04 2.03 2.32 1mm5A2 MET 7 HG2 0.05 -0.01 -0.06 -0.04 2.63 2.57 1mm5A2 MET 7 HG3 0.09 -0.03 0.11 -0.04 2.56 2.69 1mm5A2 MET 7 HE3 0.06 0.01 0.01 -0.04 2.10 2.13 1mm5A2 THR 8 H 0.07 0.39 -0.21 -0.55 8.28 7.98 1mm5A2 THR 8 HA 0.02 0.03 0.40 -0.75 4.39 4.09 1mm5A2 THR 8 HB 0.01 0.12 0.07 -0.04 4.32 4.48 1mm5A2 THR 8 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1mm5A2 THR 9 H -0.11 0.33 -0.29 -0.55 8.28 7.66 1mm5A2 THR 9 HA -0.15 0.04 0.38 -0.75 4.39 3.91 1mm5A2 THR 9 HB -0.30 0.04 0.11 -0.04 4.32 4.13 1mm5A2 THR 9 HG23 -0.74 -0.03 0.04 -0.04 1.22 0.45 1mm5A2 PHE 10 H -0.05 0.25 -0.54 -0.55 8.34 7.45 1mm5A2 PHE 10 HA -0.16 0.06 0.52 -0.75 4.62 4.29 1mm5A2 PHE 10 HB2 -0.10 0.12 0.22 -0.04 3.15 3.34 1mm5A2 PHE 10 HB3 -0.07 -0.01 -0.00 -0.04 3.06 2.94 1mm5A2 PHE 10 HD2 -0.10 -0.00 0.07 -0.04 7.28 7.20 1mm5A2 PHE 10 HE2 -0.06 -0.01 0.00 -0.04 7.38 7.28 1mm5A2 PHE 10 HZ -0.04 -0.01 0.00 -0.04 7.32 7.23 1mm5A2 ARG 11 H 0.07 0.46 -0.02 -0.55 8.46 8.42 1mm5A2 ARG 11 HA 0.03 0.04 0.45 -0.75 4.34 4.10 1mm5A2 ARG 11 HB2 0.02 0.04 0.15 -0.04 1.90 2.08 1mm5A2 ARG 11 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 1mm5A2 ARG 11 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.64 1mm5A2 ARG 11 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 1mm5A2 ARG 11 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1mm5A2 ARG 11 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1mm5A2 GLU 12 H -0.02 0.46 -0.24 -0.55 8.60 8.26 1mm5A2 GLU 12 HA -0.01 0.04 0.46 -0.75 4.29 4.03 1mm5A2 GLU 12 HB2 -0.03 0.09 0.10 -0.04 2.09 2.21 1mm5A2 GLU 12 HB3 -0.05 0.08 -0.00 -0.04 1.99 1.97 1mm5A2 GLU 12 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1mm5A2 GLU 12 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1mm5A2 ASN 13 H -0.04 0.34 -0.31 -0.55 8.53 7.97 1mm5A2 ASN 13 HA -0.03 0.04 0.42 -0.75 4.76 4.44 1mm5A2 ASN 13 HB2 -0.20 0.13 0.20 -0.04 2.88 2.96 1mm5A2 ASN 13 HB3 0.02 0.11 0.16 -0.04 2.79 3.05 1mm5A2 ASN 13 HD21 -0.52 0.05 0.04 -0.04 7.03 6.56 1mm5A2 ASN 13 HD22 -0.13 -0.10 0.02 -0.04 7.74 7.49 1mm5A2 ILE 14 H 0.05 0.42 -0.19 -0.55 8.25 7.98 1mm5A2 ILE 14 HA 0.09 0.05 0.44 -0.75 4.18 4.00 1mm5A2 ILE 14 HB 0.03 0.11 0.12 -0.04 1.89 2.10 1mm5A2 ILE 14 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 1mm5A2 ILE 14 HG13 0.08 0.05 0.12 -0.04 1.21 1.42 1mm5A2 ILE 14 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.93 1mm5A2 ILE 14 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1mm5A2 ALA 15 H 0.03 0.38 -0.21 -0.55 8.40 8.06 1mm5A2 ALA 15 HA 0.06 0.03 0.41 -0.75 4.34 4.09 1mm5A2 ALA 15 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1mm5A2 GLN 16 H 0.06 0.43 -0.28 -0.55 8.47 8.12 1mm5A2 GLN 16 HA 0.07 0.03 0.47 -0.75 4.36 4.17 1mm5A2 GLN 16 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 1mm5A2 GLN 16 HB3 0.06 0.08 0.07 -0.04 2.02 2.19 1mm5A2 GLN 16 HG2 0.05 0.01 -0.05 -0.04 2.40 2.37 1mm5A2 GLN 16 HG3 0.04 -0.03 0.06 -0.04 2.39 2.42 1mm5A2 GLN 16 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1mm5A2 GLN 16 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1mm5A2 THR 17 H 0.09 0.39 -0.18 -0.55 8.28 8.03 1mm5A2 THR 17 HA 0.07 0.08 0.46 -0.75 4.39 4.24 1mm5A2 THR 17 HB 0.09 -0.00 -0.00 -0.04 4.32 4.36 1mm5A2 THR 17 HG23 0.05 -0.02 0.02 -0.04 1.22 1.23 1mm5A2 TRP 18 H 0.26 0.45 -0.16 -0.55 7.97 7.97 1mm5A2 TRP 18 HA -0.01 0.02 0.40 -0.75 4.62 4.28 1mm5A2 TRP 18 HB2 0.00 0.08 0.13 -0.04 3.23 3.39 1mm5A2 TRP 18 HB3 -0.00 0.04 0.05 -0.04 3.23 3.27 1mm5A2 TRP 18 HD1 0.01 -0.02 0.01 -0.04 7.22 7.18 1mm5A2 TRP 18 HE1 -0.01 -0.05 0.01 -0.04 10.20 10.11 1mm5A2 TRP 18 HE3 -0.01 0.08 -0.29 -0.04 7.59 7.32 1mm5A2 TRP 18 HZ2 -0.02 -0.04 0.00 -0.04 7.44 7.34 1mm5A2 TRP 18 HZ3 -0.02 -0.02 -0.03 -0.04 7.13 7.02 1mm5A2 TRP 18 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.08 1mm5A2 GLN 19 H 0.22 0.25 -0.35 -0.55 8.47 8.05 1mm5A2 GLN 19 HA 0.15 0.01 0.52 -0.75 4.36 4.28 1mm5A2 GLN 19 HB2 0.12 0.10 0.18 -0.04 2.15 2.51 1mm5A2 GLN 19 HB3 0.08 -0.07 -0.03 -0.04 2.02 1.96 1mm5A2 GLN 19 HG2 0.17 -0.05 0.03 -0.04 2.40 2.50 1mm5A2 GLN 19 HG3 0.25 0.01 0.02 -0.04 2.39 2.63 1mm5A2 GLN 19 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1mm5A2 GLN 19 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 1mm5A2 GLN 20 H 0.05 0.38 -0.11 -0.55 8.47 8.25 1mm5A2 GLN 20 HA 0.01 0.00 0.56 -0.75 4.36 4.18 1mm5A2 GLN 20 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 1mm5A2 GLN 20 HB3 0.10 -0.02 0.05 -0.04 2.02 2.10 1mm5A2 GLN 20 HG2 0.06 -0.07 0.02 -0.04 2.40 2.37 1mm5A2 GLN 20 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1mm5A2 GLN 20 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1mm5A2 GLN 20 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1mm5A2 PRO 21 HA -0.22 0.00 0.36 -0.51 4.44 4.07 1mm5A2 PRO 21 HB2 -0.79 0.02 -0.10 -0.04 2.28 1.36 1mm5A2 PRO 21 HB3 -0.35 -0.03 0.14 -0.04 2.02 1.74 1mm5A2 PRO 21 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 1mm5A2 PRO 21 HG3 -0.12 0.03 0.10 -0.04 2.03 2.00 1mm5A2 PRO 21 HD2 0.11 0.05 0.16 -0.04 3.68 3.96 1mm5A2 PRO 21 HD3 -0.01 0.15 0.23 -0.04 3.65 3.99 1mm5A2 GLU 22 H -0.25 0.04 0.21 -0.55 8.60 8.06 1mm5A2 GLU 22 HA -0.05 0.18 0.55 -0.75 4.29 4.21 1mm5A2 GLU 22 HB2 -0.19 -0.12 0.25 -0.04 2.09 1.99 1mm5A2 GLU 22 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.93 1mm5A2 GLU 22 HG2 -0.25 0.09 0.13 -0.04 2.34 2.27 1mm5A2 GLU 22 HG3 -0.34 0.00 0.14 -0.04 2.34 2.11 1mm5A2 HIS 23 H -0.14 0.06 0.20 -0.55 8.41 7.98 1mm5A2 HIS 23 HA -0.06 0.26 0.97 -0.75 4.63 5.04 1mm5A2 HIS 23 HB2 -0.09 -0.10 0.08 -0.04 3.26 3.11 1mm5A2 HIS 23 HB3 -0.03 -0.02 0.01 -0.04 3.20 3.12 1mm5A2 HIS 23 HD2 0.03 0.27 -0.08 -0.04 6.97 7.15 1mm5A2 HIS 23 HE1 0.08 -0.03 -0.11 -0.04 7.75 7.64 1mm5A2 TYR 24 H 0.09 0.47 0.17 -0.55 8.29 8.47 1mm5A2 TYR 24 HA 0.03 0.21 1.03 -0.75 4.56 5.07 1mm5A2 TYR 24 HB2 0.20 -0.06 0.10 -0.04 3.06 3.26 1mm5A2 TYR 24 HB3 0.11 0.02 -0.00 -0.04 2.98 3.07 1mm5A2 TYR 24 HD2 0.04 -0.02 -0.14 -0.04 7.15 6.99 1mm5A2 TYR 24 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 1mm5A2 ASP 25 H -0.01 0.42 0.21 -0.55 8.40 8.48 1mm5A2 ASP 25 HA 0.03 0.38 0.95 -0.75 4.63 5.23 1mm5A2 ASP 25 HB2 -0.10 0.15 0.03 -0.04 2.71 2.75 1mm5A2 ASP 25 HB3 -0.19 -0.01 -0.14 -0.04 2.70 2.32 1mm5A2 LEU 26 H -0.00 0.36 0.31 -0.55 8.37 8.50 1mm5A2 LEU 26 HA -0.50 0.27 0.98 -0.75 4.35 4.35 1mm5A2 LEU 26 HB2 0.04 -0.05 0.13 -0.04 1.64 1.72 1mm5A2 LEU 26 HB3 -0.15 0.03 -0.05 -0.04 1.64 1.43 1mm5A2 LEU 26 HG -0.10 -0.04 -0.02 -0.04 1.64 1.44 1mm5A2 LEU 26 HD13 -0.60 0.05 0.10 -0.04 0.93 0.44 1mm5A2 LEU 26 HD23 0.13 0.02 -0.23 -0.04 0.89 0.76 1mm5A2 TYR 27 H -0.49 0.73 0.02 -0.55 8.29 8.00 1mm5A2 TYR 27 HA 0.08 0.46 1.05 -0.75 4.56 5.39 1mm5A2 TYR 27 HB2 -0.08 -0.16 -0.09 -0.04 3.06 2.69 1mm5A2 TYR 27 HB3 0.20 0.00 -0.10 -0.04 2.98 3.05 1mm5A2 TYR 27 HD2 -0.19 0.12 -0.18 -0.04 7.15 6.86 1mm5A2 TYR 27 HE2 -0.29 0.03 -0.22 -0.04 6.85 6.32 1mm5A2 ILE 28 H 0.26 0.49 0.27 -0.55 8.25 8.72 1mm5A2 ILE 28 HA 0.13 0.12 0.67 -0.75 4.18 4.35 1mm5A2 ILE 28 HB -0.15 0.09 0.10 -0.04 1.89 1.89 1mm5A2 ILE 28 HG12 -0.10 -0.01 -0.13 -0.04 1.49 1.21 1mm5A2 ILE 28 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.10 1mm5A2 ILE 28 HG23 -0.09 -0.00 -0.04 -0.04 0.93 0.75 1mm5A2 ILE 28 HD13 -0.16 -0.02 -0.20 -0.04 0.88 0.46 1mm5A2 PRO 29 HA -1.92 0.03 0.51 -0.51 4.44 2.56 1mm5A2 PRO 29 HB2 -0.46 0.05 -0.06 -0.04 2.28 1.77 1mm5A2 PRO 29 HB3 -0.98 -0.00 0.06 -0.04 2.02 1.06 1mm5A2 PRO 29 HG2 -0.30 0.05 0.14 -0.04 2.03 1.88 1mm5A2 PRO 29 HG3 -0.21 0.04 0.10 -0.04 2.03 1.91 1mm5A2 PRO 29 HD2 -0.19 0.14 0.28 -0.04 3.68 3.86 1mm5A2 PRO 29 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 1mm5A2 ALA 30 H -0.46 0.32 0.28 -0.55 8.40 7.99 1mm5A2 ALA 30 HA -0.14 0.21 0.96 -0.75 4.34 4.62 1mm5A2 ALA 30 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1mm5A2 ILE 31 H 0.04 0.28 0.26 -0.55 8.25 8.28 1mm5A2 ILE 31 HA -0.02 0.15 0.78 -0.75 4.18 4.33 1mm5A2 ILE 31 HB 0.04 0.08 -0.13 -0.04 1.89 1.84 1mm5A2 ILE 31 HG12 0.08 -0.03 -0.10 -0.04 1.49 1.40 1mm5A2 ILE 31 HG13 -0.02 -0.04 0.17 -0.04 1.21 1.28 1mm5A2 ILE 31 HG23 0.18 -0.02 0.00 -0.04 0.93 1.05 1mm5A2 ILE 31 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 1mm5A2 THR 32 H -0.05 0.24 0.21 -0.55 8.28 8.13 1mm5A2 THR 32 HA -0.03 0.14 0.93 -0.75 4.39 4.68 1mm5A2 THR 32 HB -0.29 -0.05 0.01 -0.04 4.32 3.95 1mm5A2 THR 32 HG23 -0.13 0.01 -0.06 -0.04 1.22 1.00 1mm5A2 TRP 33 H -0.29 0.25 0.26 -0.55 7.97 7.64 1mm5A2 TRP 33 HA -0.17 0.15 0.81 -0.75 4.62 4.65 1mm5A2 TRP 33 HB2 -0.72 0.02 0.19 -0.04 3.23 2.68 1mm5A2 TRP 33 HB3 -0.29 0.04 -0.05 -0.04 3.23 2.89 1mm5A2 TRP 33 HD1 -0.04 0.04 0.03 -0.04 7.22 7.21 1mm5A2 TRP 33 HE1 0.05 0.00 0.01 -0.04 10.20 10.23 1mm5A2 TRP 33 HE3 -0.21 -0.14 -0.35 -0.04 7.59 6.84 1mm5A2 TRP 33 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.45 1mm5A2 TRP 33 HZ3 0.06 0.00 -0.12 -0.04 7.13 7.03 1mm5A2 TRP 33 HH2 0.06 -0.00 -0.04 -0.04 7.19 7.16 1mm5A2 HIS 34 H -0.11 0.15 0.18 -0.55 8.41 8.09 1mm5A2 HIS 34 HA -0.04 0.10 0.81 -0.75 4.63 4.74 1mm5A2 HIS 34 HB2 -0.15 -0.03 0.18 -0.04 3.26 3.22 1mm5A2 HIS 34 HB3 -0.05 0.11 0.02 -0.04 3.20 3.23 1mm5A2 HIS 34 HD2 -0.02 0.02 0.04 -0.04 6.97 6.96 1mm5A2 HIS 34 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.61 1mm5A2 ALA 35 H 0.04 0.12 0.17 -0.55 8.40 8.19 1mm5A2 ALA 35 HA 0.12 0.16 0.56 -0.75 4.34 4.42 1mm5A2 ALA 35 HB3 0.10 -0.01 0.07 -0.04 1.41 1.52 1mm5A2 ARG 36 H 0.18 0.13 0.10 -0.55 8.46 8.32 1mm5A2 ARG 36 HA 0.05 0.19 0.68 -0.75 4.34 4.50 1mm5A2 ARG 36 HB2 0.05 0.01 0.20 -0.04 1.90 2.13 1mm5A2 ARG 36 HB3 0.08 0.11 -0.13 -0.04 1.80 1.83 1mm5A2 ARG 36 HG2 0.18 0.01 -0.05 -0.04 1.67 1.77 1mm5A2 ARG 36 HG3 0.39 -0.01 -0.10 -0.04 1.67 1.91 1mm5A2 ARG 36 HD2 0.19 -0.00 -0.01 -0.04 3.22 3.36 1mm5A2 ARG 36 HD3 0.16 -0.00 0.03 -0.04 3.22 3.37 1mm5A2 PHE 37 H 0.18 0.01 0.06 -0.55 8.34 8.03 1mm5A2 PHE 37 HA 0.05 0.20 0.50 -0.75 4.62 4.61 1mm5A2 PHE 37 HB2 0.06 -0.07 -0.19 -0.04 3.15 2.91 1mm5A2 PHE 37 HB3 0.07 -0.06 0.13 -0.04 3.06 3.16 1mm5A2 PHE 37 HD2 0.05 -0.06 -0.08 -0.04 7.28 7.15 1mm5A2 PHE 37 HE2 0.03 -0.01 0.02 -0.04 7.38 7.38 1mm5A2 PHE 37 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 1mm5A2 ALA 38 H 0.10 0.07 0.06 -0.55 8.40 8.08 1mm5A2 ALA 38 HA 0.18 0.19 0.82 -0.75 4.34 4.77 1mm5A2 ALA 38 HB3 0.11 0.04 -0.02 -0.04 1.41 1.50 1mm5A2 TYR 39 H 0.26 0.15 0.09 -0.55 8.29 8.23 1mm5A2 TYR 39 HA 0.03 0.09 0.37 -0.75 4.56 4.29 1mm5A2 TYR 39 HB2 0.04 -0.02 0.17 -0.04 3.06 3.21 1mm5A2 TYR 39 HB3 0.02 0.01 0.14 -0.04 2.98 3.12 1mm5A2 TYR 39 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.08 1mm5A2 TYR 39 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1mm5A2 ASP 40 H -0.05 0.37 0.32 -0.55 8.40 8.50 1mm5A2 ASP 40 HA 0.03 0.04 0.63 -0.75 4.63 4.57 1mm5A2 ASP 40 HB2 -0.01 -0.08 -0.02 -0.04 2.71 2.56 1mm5A2 ASP 40 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 1mm5A2 LYS 41 H 0.02 0.18 0.08 -0.55 8.42 8.15 1mm5A2 LYS 41 HA -0.04 0.21 0.64 -0.75 4.32 4.38 1mm5A2 LYS 41 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1mm5A2 LYS 41 HB3 -0.04 0.03 -0.24 -0.04 1.79 1.49 1mm5A2 LYS 41 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 1mm5A2 LYS 41 HG3 0.04 0.00 -0.01 -0.04 1.46 1.46 1mm5A2 LYS 41 HD2 0.11 -0.04 -0.25 -0.04 1.69 1.47 1mm5A2 LYS 41 HD3 0.09 0.14 -0.02 -0.04 1.68 1.84 1mm5A2 LYS 41 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.98 1mm5A2 LYS 41 HE3 0.18 -0.02 -0.04 -0.04 2.99 3.06 1mm5A2 GLU 42 H 0.00 0.03 -0.10 -0.55 8.60 7.99 1mm5A2 GLU 42 HA 0.01 0.25 0.80 -0.75 4.29 4.59 1mm5A2 GLU 42 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1mm5A2 GLU 42 HB3 0.03 -0.16 0.05 -0.04 1.99 1.87 1mm5A2 GLU 42 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 1mm5A2 GLU 42 HG3 0.05 0.02 -0.01 -0.04 2.34 2.35 1mm5A2 LYS 43 H 0.01 0.02 -0.09 -0.55 8.42 7.80 1mm5A2 LYS 43 HA -0.04 0.21 0.47 -0.75 4.32 4.21 1mm5A2 LYS 43 HB2 0.02 -0.16 -0.22 -0.04 1.87 1.47 1mm5A2 LYS 43 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.67 1mm5A2 LYS 43 HG2 -0.10 0.36 0.16 -0.04 1.46 1.83 1mm5A2 LYS 43 HG3 -0.28 -0.05 -0.05 -0.04 1.46 1.04 1mm5A2 LYS 43 HD2 -0.14 -0.04 -0.04 -0.04 1.69 1.43 1mm5A2 LYS 43 HD3 -0.12 0.05 0.05 -0.04 1.68 1.62 1mm5A2 LYS 43 HE2 -0.22 0.00 -0.01 -0.04 2.99 2.72 1mm5A2 LYS 43 HE3 -0.30 0.03 0.00 -0.04 2.99 2.68 1mm5A2 THR 44 H 0.04 -0.00 -0.04 -0.55 8.28 7.73 1mm5A2 THR 44 HA 0.00 0.18 0.55 -0.75 4.39 4.36 1mm5A2 THR 44 HB 0.04 -0.10 0.04 -0.04 4.32 4.26 1mm5A2 THR 44 HG23 0.00 0.02 0.02 -0.04 1.22 1.21 1mm5A2 ASP 45 H 0.07 0.03 0.07 -0.55 8.40 8.03 1mm5A2 ASP 45 HA 0.03 0.28 0.99 -0.75 4.63 5.18 1mm5A2 ASP 45 HB2 0.04 -0.07 0.16 -0.04 2.71 2.80 1mm5A2 ASP 45 HB3 0.02 0.09 0.04 -0.04 2.70 2.80 1mm5A2 ARG 46 H 0.08 0.16 0.07 -0.55 8.46 8.20 1mm5A2 ARG 46 HA 0.08 -0.01 0.55 -0.75 4.34 4.20 1mm5A2 ARG 46 HB2 0.05 0.10 -0.27 -0.04 1.90 1.74 1mm5A2 ARG 46 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 1mm5A2 ARG 46 HG2 0.03 0.17 -0.11 -0.04 1.67 1.72 1mm5A2 ARG 46 HG3 0.04 -0.03 0.08 -0.04 1.67 1.72 1mm5A2 ARG 46 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1mm5A2 ARG 46 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 1mm5A2 TYR 47 H 0.16 -0.00 0.13 -0.55 8.29 8.03 1mm5A2 TYR 47 HA 0.01 0.25 0.95 -0.75 4.56 5.02 1mm5A2 TYR 47 HB2 0.01 -0.14 0.01 -0.04 3.06 2.90 1mm5A2 TYR 47 HB3 0.01 0.06 -0.06 -0.04 2.98 2.96 1mm5A2 TYR 47 HD2 0.01 -0.07 -0.07 -0.04 7.15 6.98 1mm5A2 TYR 47 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1mm5A2 ASN 48 H 0.13 -0.15 0.13 -0.55 8.53 8.09 1mm5A2 ASN 48 HA 0.09 0.18 0.59 -0.75 4.76 4.86 1mm5A2 ASN 48 HB2 0.06 -0.04 0.03 -0.04 2.88 2.89 1mm5A2 ASN 48 HB3 0.06 0.04 0.04 -0.04 2.79 2.89 1mm5A2 ASN 48 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 1mm5A2 ASN 48 HD22 0.06 0.03 -0.02 -0.04 7.74 7.77 1mm5A2 GLU 49 H 0.07 0.18 0.09 -0.55 8.60 8.39 1mm5A2 GLU 49 HA 0.04 0.14 0.89 -0.75 4.29 4.61 1mm5A2 GLU 49 HB2 0.11 0.10 -0.02 -0.04 2.09 2.24 1mm5A2 GLU 49 HB3 0.06 0.05 -0.10 -0.04 1.99 1.96 1mm5A2 GLU 49 HG2 0.08 -0.07 0.08 -0.04 2.34 2.38 1mm5A2 GLU 49 HG3 0.11 0.00 0.09 -0.04 2.34 2.50 1mm5A2 ARG 50 H 0.01 0.11 0.07 -0.55 8.46 8.10 1mm5A2 ARG 50 HA 0.04 0.04 0.45 -0.75 4.34 4.12 1mm5A2 ARG 50 HB2 0.02 0.08 0.07 -0.04 1.90 2.03 1mm5A2 ARG 50 HB3 0.01 -0.07 0.08 -0.04 1.80 1.78 1mm5A2 ARG 50 HG2 -0.07 -0.09 0.11 -0.04 1.67 1.58 1mm5A2 ARG 50 HG3 -0.09 0.14 -0.06 -0.04 1.67 1.62 1mm5A2 ARG 50 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1mm5A2 ARG 50 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 1mm5A2 PRO 51 HA 0.31 0.09 0.43 -0.51 4.44 4.76 1mm5A2 PRO 51 HB2 0.30 0.10 0.02 -0.04 2.28 2.66 1mm5A2 PRO 51 HB3 0.21 0.01 0.15 -0.04 2.02 2.35 1mm5A2 PRO 51 HG2 0.21 -0.00 -0.07 -0.04 2.03 2.14 1mm5A2 PRO 51 HG3 0.09 -0.00 -0.00 -0.04 2.03 2.08 1mm5A2 PRO 51 HD2 0.03 0.05 0.19 -0.04 3.68 3.90 1mm5A2 PRO 51 HD3 0.07 0.13 0.20 -0.04 3.65 4.00 1mm5A2 TRP 52 H 0.50 0.18 0.17 -0.55 7.97 8.27 1mm5A2 TRP 52 HA 0.07 0.13 0.68 -0.75 4.62 4.74 1mm5A2 TRP 52 HB2 0.02 -0.02 0.21 -0.04 3.23 3.40 1mm5A2 TRP 52 HB3 -0.00 0.01 0.08 -0.04 3.23 3.27 1mm5A2 TRP 52 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 1mm5A2 TRP 52 HE1 -0.02 -0.00 0.00 -0.04 10.20 10.13 1mm5A2 TRP 52 HE3 0.04 -0.07 -0.04 -0.04 7.59 7.47 1mm5A2 TRP 52 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.37 1mm5A2 TRP 52 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.08 1mm5A2 TRP 52 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.11 1mm5A2 GLY 53 H 0.02 0.23 0.23 -0.55 8.43 8.35 1mm5A2 GLY 53 HA2 -0.16 0.20 0.93 -0.51 4.01 4.48 1mm5A2 GLY 53 HA3 -0.20 -0.01 0.30 -0.51 4.01 3.59 1mm5A2 GLY 54 H -0.12 0.49 0.36 -0.55 8.43 8.61 1mm5A2 GLY 54 HA2 -0.06 0.18 1.02 -0.51 4.01 4.64 1mm5A2 GLY 54 HA3 0.12 0.01 0.38 -0.51 4.01 4.00 1mm5A2 GLY 55 H -0.25 0.34 0.37 -0.55 8.43 8.35 1mm5A2 GLY 55 HA2 -0.01 0.11 0.96 -0.51 4.01 4.56 1mm5A2 GLY 55 HA3 0.03 0.02 0.35 -0.51 4.01 3.90 1mm5A2 PHE 56 H 0.04 0.26 0.33 -0.55 8.34 8.43 1mm5A2 PHE 56 HA -0.54 0.27 0.91 -0.75 4.62 4.50 1mm5A2 PHE 56 HB2 -0.12 0.05 0.12 -0.04 3.15 3.15 1mm5A2 PHE 56 HB3 -0.17 -0.07 0.23 -0.04 3.06 3.02 1mm5A2 PHE 56 HD2 -0.08 0.12 -0.14 -0.04 7.28 7.14 1mm5A2 PHE 56 HE2 -0.07 -0.06 -0.10 -0.04 7.38 7.12 1mm5A2 PHE 56 HZ -0.06 -0.04 -0.04 -0.04 7.32 7.13 1mm5A2 GLY 57 H -0.17 0.41 0.38 -0.55 8.43 8.50 1mm5A2 GLY 57 HA2 -0.04 0.07 0.58 -0.51 4.01 4.11 1mm5A2 GLY 57 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1mm5A2 LEU 58 H -0.08 0.33 0.33 -0.55 8.37 8.41 1mm5A2 LEU 58 HA -0.15 0.21 1.09 -0.75 4.35 4.75 1mm5A2 LEU 58 HB2 -0.16 0.02 0.06 -0.04 1.64 1.51 1mm5A2 LEU 58 HB3 -0.19 -0.15 0.19 -0.04 1.64 1.44 1mm5A2 LEU 58 HG -0.23 -0.04 0.24 -0.04 1.64 1.57 1mm5A2 LEU 58 HD13 -0.21 0.00 0.07 -0.04 0.93 0.76 1mm5A2 LEU 58 HD23 -0.27 -0.00 -0.13 -0.04 0.89 0.45 1mm5A2 SER 59 H -0.19 0.11 0.23 -0.55 8.46 8.06 1mm5A2 SER 59 HA -0.49 0.22 0.81 -0.75 4.49 4.27 1mm5A2 SER 59 HB2 -0.26 0.01 0.03 -0.04 3.95 3.69 1mm5A2 SER 59 HB3 -0.21 -0.06 0.12 -0.04 3.93 3.73 1mm5A2 ARG 60 H -0.82 0.31 0.37 -0.55 8.46 7.77 1mm5A2 ARG 60 HA -0.67 0.07 0.59 -0.75 4.34 3.58 1mm5A2 ARG 60 HB2 -0.35 0.04 -0.51 -0.04 1.90 1.04 1mm5A2 ARG 60 HB3 -0.30 -0.15 -0.12 -0.04 1.80 1.19 1mm5A2 ARG 60 HG2 -0.38 -0.04 -0.04 -0.04 1.67 1.17 1mm5A2 ARG 60 HG3 -0.66 -0.09 0.19 -0.04 1.67 1.07 1mm5A2 ARG 60 HD2 -0.43 -0.01 0.05 -0.04 3.22 2.79 1mm5A2 ARG 60 HD3 -0.42 0.19 0.09 -0.04 3.22 3.03 1mm5A2 TRP 61 H -0.78 0.23 0.21 -0.55 7.97 7.09 1mm5A2 TRP 61 HA 0.01 0.33 1.07 -0.75 4.62 5.28 1mm5A2 TRP 61 HB2 0.10 0.05 0.07 -0.04 3.23 3.41 1mm5A2 TRP 61 HB3 0.03 0.03 -0.08 -0.04 3.23 3.17 1mm5A2 TRP 61 HD1 0.01 -0.05 -0.37 -0.04 7.22 6.76 1mm5A2 TRP 61 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.12 1mm5A2 TRP 61 HE3 -0.09 0.01 -0.14 -0.04 7.59 7.32 1mm5A2 TRP 61 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 1mm5A2 TRP 61 HZ3 -0.14 0.01 -0.06 -0.04 7.13 6.90 1mm5A2 TRP 61 HH2 -0.06 0.03 -0.01 -0.04 7.19 7.11 1mm5A2 ASP 62 H 0.33 0.72 0.30 -0.55 8.40 9.21 1mm5A2 ASP 62 HA 0.16 0.21 0.95 -0.75 4.63 5.20 1mm5A2 ASP 62 HB2 0.29 0.04 -0.05 -0.04 2.71 2.95 1mm5A2 ASP 62 HB3 0.25 -0.12 -0.08 -0.04 2.70 2.72 1mm5A2 GLU 63 H 0.16 0.22 0.17 -0.55 8.60 8.60 1mm5A2 GLU 63 HA 0.15 0.11 0.38 -0.75 4.29 4.17 1mm5A2 GLU 63 HB2 0.11 -0.02 0.15 -0.04 2.09 2.28 1mm5A2 GLU 63 HB3 0.09 0.05 0.03 -0.04 1.99 2.12 1mm5A2 GLU 63 HG2 0.09 0.02 0.06 -0.04 2.34 2.47 1mm5A2 GLU 63 HG3 0.10 0.03 0.09 -0.04 2.34 2.52 1mm5A2 LYS 64 H 0.16 -0.03 -0.58 -0.55 8.42 7.42 1mm5A2 LYS 64 HA 0.10 0.19 0.65 -0.75 4.32 4.51 1mm5A2 LYS 64 HB2 0.10 0.06 0.13 -0.04 1.87 2.12 1mm5A2 LYS 64 HB3 0.11 -0.02 0.01 -0.04 1.79 1.84 1mm5A2 LYS 64 HG2 0.20 -0.14 -0.09 -0.04 1.46 1.39 1mm5A2 LYS 64 HG3 0.17 0.07 -0.16 -0.04 1.46 1.50 1mm5A2 LYS 64 HD2 0.10 0.04 -0.03 -0.04 1.69 1.76 1mm5A2 LYS 64 HD3 0.11 0.01 -0.01 -0.04 1.68 1.75 1mm5A2 LYS 64 HE2 0.23 -0.03 -0.03 -0.04 2.99 3.13 1mm5A2 LYS 64 HE3 0.44 -0.02 -0.06 -0.04 2.99 3.31 1mm5A2 GLY 65 H 0.13 0.28 -0.60 -0.55 8.43 7.70 1mm5A2 GLY 65 HA2 0.12 0.03 0.34 -0.51 4.01 3.98 1mm5A2 GLY 65 HA3 0.10 0.03 0.40 -0.51 4.01 4.04 1mm5A2 ASN 66 H 0.24 0.18 0.05 -0.55 8.53 8.45 1mm5A2 ASN 66 HA 0.19 0.29 0.99 -0.75 4.76 5.47 1mm5A2 ASN 66 HB2 0.35 -0.15 -0.12 -0.04 2.88 2.92 1mm5A2 ASN 66 HB3 0.66 -0.00 -0.10 -0.04 2.79 3.30 1mm5A2 ASN 66 HD21 0.27 -0.04 0.21 -0.04 7.03 7.43 1mm5A2 ASN 66 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 1mm5A2 TRP 67 H 0.44 0.42 0.30 -0.55 7.97 8.59 1mm5A2 TRP 67 HA 0.11 0.23 1.13 -0.75 4.62 5.34 1mm5A2 TRP 67 HB2 -0.01 -0.09 0.07 -0.04 3.23 3.16 1mm5A2 TRP 67 HB3 0.02 -0.05 0.00 -0.04 3.23 3.17 1mm5A2 TRP 67 HD1 0.09 0.03 0.05 -0.04 7.22 7.35 1mm5A2 TRP 67 HE1 0.07 -0.04 -0.02 -0.04 10.20 10.17 1mm5A2 TRP 67 HE3 0.00 -0.03 -0.16 -0.04 7.59 7.35 1mm5A2 TRP 67 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.35 1mm5A2 TRP 67 HZ3 0.04 -0.01 -0.15 -0.04 7.13 6.97 1mm5A2 TRP 67 HH2 0.05 -0.01 -0.11 -0.04 7.19 7.08 1mm5A2 HIS 68 H -0.17 0.34 0.04 -0.55 8.41 8.08 1mm5A2 HIS 68 HA -0.20 0.31 1.11 -0.75 4.63 5.10 1mm5A2 HIS 68 HB2 -0.42 -0.09 -0.17 -0.04 3.26 2.54 1mm5A2 HIS 68 HB3 -0.35 -0.01 -0.12 -0.04 3.20 2.67 1mm5A2 HIS 68 HD2 -0.14 -0.01 -0.00 -0.04 6.97 6.77 1mm5A2 HIS 68 HE1 -1.43 -0.02 -0.10 -0.04 7.75 6.16 1mm5A2 GLY 69 H -0.23 0.38 0.32 -0.55 8.43 8.36 1mm5A2 GLY 69 HA2 -0.17 0.09 0.48 -0.51 4.01 3.89 1mm5A2 GLY 69 HA3 -0.13 0.10 0.47 -0.51 4.01 3.94 1mm5A2 LEU 70 H -0.14 0.16 0.35 -0.55 8.37 8.20 1mm5A2 LEU 70 HA -0.22 0.27 1.03 -0.75 4.35 4.68 1mm5A2 LEU 70 HB2 -0.25 -0.09 0.15 -0.04 1.64 1.40 1mm5A2 LEU 70 HB3 -0.34 -0.02 0.19 -0.04 1.64 1.44 1mm5A2 LEU 70 HG -1.87 0.22 0.16 -0.04 1.64 0.11 1mm5A2 LEU 70 HD13 -0.22 -0.04 -0.17 -0.04 0.93 0.46 1mm5A2 LEU 70 HD23 -0.44 -0.01 0.01 -0.04 0.89 0.40 1mm5A2 TYR 71 H 0.02 0.14 0.20 -0.55 8.29 8.10 1mm5A2 TYR 71 HA 0.08 0.33 1.06 -0.75 4.56 5.27 1mm5A2 TYR 71 HB2 -0.04 -0.15 -0.01 -0.04 3.06 2.82 1mm5A2 TYR 71 HB3 -0.01 0.04 -0.13 -0.04 2.98 2.83 1mm5A2 TYR 71 HD2 -0.06 -0.06 -0.44 -0.04 7.15 6.54 1mm5A2 TYR 71 HE2 -0.19 0.00 -0.21 -0.04 6.85 6.42 1mm5A2 ALA 72 H 0.03 0.52 -0.05 -0.55 8.40 8.36 1mm5A2 ALA 72 HA 0.04 0.52 1.16 -0.75 4.34 5.30 1mm5A2 ALA 72 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 1mm5A2 MET 73 H 0.06 0.36 0.32 -0.55 8.47 8.66 1mm5A2 MET 73 HA 0.10 0.43 1.12 -0.75 4.52 5.42 1mm5A2 MET 73 HB2 0.05 -0.07 -0.12 -0.04 2.15 1.97 1mm5A2 MET 73 HB3 0.00 0.00 -0.08 -0.04 2.03 1.91 1mm5A2 MET 73 HG2 -0.19 0.13 0.06 -0.04 2.63 2.59 1mm5A2 MET 73 HG3 -0.04 -0.05 -0.08 -0.04 2.56 2.35 1mm5A2 MET 73 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 1mm5A2 ALA 74 H -0.10 0.41 0.29 -0.55 8.40 8.45 1mm5A2 ALA 74 HA 0.04 0.34 0.77 -0.75 4.34 4.74 1mm5A2 ALA 74 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1mm5A2 PHE 75 H 0.22 0.20 0.23 -0.55 8.34 8.44 1mm5A2 PHE 75 HA 0.09 0.21 0.98 -0.75 4.62 5.15 1mm5A2 PHE 75 HB2 0.12 -0.00 0.20 -0.04 3.15 3.42 1mm5A2 PHE 75 HB3 0.12 0.02 -0.07 -0.04 3.06 3.09 1mm5A2 PHE 75 HD2 0.08 0.05 -0.12 -0.04 7.28 7.25 1mm5A2 PHE 75 HE2 0.05 0.02 -0.10 -0.04 7.38 7.32 1mm5A2 PHE 75 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.24 1mm5A2 LYS 76 H 0.18 0.37 0.13 -0.55 8.42 8.55 1mm5A2 LYS 76 HA -0.11 0.05 0.81 -0.75 4.32 4.32 1mm5A2 LYS 76 HB2 -0.10 0.08 0.15 -0.04 1.87 1.96 1mm5A2 LYS 76 HB3 -0.06 0.02 0.10 -0.04 1.79 1.80 1mm5A2 LYS 76 HG2 -0.46 0.03 -0.00 -0.04 1.46 0.99 1mm5A2 LYS 76 HG3 -1.35 -0.05 0.04 -0.04 1.46 0.06 1mm5A2 LYS 76 HD2 -0.57 -0.04 -0.11 -0.04 1.69 0.93 1mm5A2 LYS 76 HD3 -0.31 0.03 -0.02 -0.04 1.68 1.34 1mm5A2 LYS 76 HE2 -0.40 0.01 -0.03 -0.04 2.99 2.53 1mm5A2 LYS 76 HE3 -0.75 0.01 -0.03 -0.04 2.99 2.19 1mm5A2 ASP 77 H 0.62 0.11 0.07 -0.55 8.40 8.65 1mm5A2 ASP 77 HA 0.24 0.21 0.69 -0.75 4.63 5.02 1mm5A2 ASP 77 HB2 0.33 0.24 0.13 -0.04 2.71 3.36 1mm5A2 ASP 77 HB3 0.32 -0.37 0.12 -0.04 2.70 2.73 1mm5A2 SER 78 H 0.23 0.11 0.17 -0.55 8.46 8.42 1mm5A2 SER 78 HA 0.22 0.20 0.59 -0.75 4.49 4.75 1mm5A2 SER 78 HB2 0.17 0.06 0.03 -0.04 3.95 4.16 1mm5A2 SER 78 HB3 0.15 0.04 0.09 -0.04 3.93 4.18 1mm5A2 TRP 79 H 0.30 -0.12 0.00 -0.55 7.97 7.61 1mm5A2 TRP 79 HA 0.12 0.12 0.23 -0.75 4.62 4.33 1mm5A2 TRP 79 HB2 0.07 0.07 -0.44 -0.04 3.23 2.88 1mm5A2 TRP 79 HB3 0.04 -0.01 0.10 -0.04 3.23 3.31 1mm5A2 TRP 79 HD1 0.10 0.17 0.16 -0.04 7.22 7.61 1mm5A2 TRP 79 HE1 0.05 -0.02 0.02 -0.04 10.20 10.22 1mm5A2 TRP 79 HE3 0.01 -0.02 0.08 -0.04 7.59 7.62 1mm5A2 TRP 79 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1mm5A2 TRP 79 HZ3 -0.00 -0.01 0.03 -0.04 7.13 7.11 1mm5A2 TRP 79 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1mm5A2 ASN 80 H 0.14 -0.08 0.01 -0.55 8.53 8.06 1mm5A2 ASN 80 HA -0.05 0.28 0.96 -0.75 4.76 5.19 1mm5A2 ASN 80 HB2 0.10 -0.14 0.22 -0.04 2.88 3.01 1mm5A2 ASN 80 HB3 0.00 0.13 0.09 -0.04 2.79 2.97 1mm5A2 ASN 80 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 1mm5A2 ASN 80 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1mm5A2 LYS 81 H -0.00 0.11 0.18 -0.55 8.42 8.16 1mm5A2 LYS 81 HA -0.92 0.04 0.41 -0.75 4.32 3.09 1mm5A2 LYS 81 HB2 -0.22 0.10 -0.40 -0.04 1.87 1.31 1mm5A2 LYS 81 HB3 -0.13 0.05 -0.09 -0.04 1.79 1.58 1mm5A2 LYS 81 HG2 -0.50 -0.14 0.19 -0.04 1.46 0.97 1mm5A2 LYS 81 HG3 -0.35 0.06 0.14 -0.04 1.46 1.27 1mm5A2 LYS 81 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 1mm5A2 LYS 81 HD3 -0.13 0.13 0.03 -0.04 1.68 1.66 1mm5A2 LYS 81 HE2 -0.18 -0.02 0.04 -0.04 2.99 2.78 1mm5A2 LYS 81 HE3 -0.14 0.00 0.02 -0.04 2.99 2.83 1mm5A2 TRP 82 H -0.68 0.11 0.17 -0.55 7.97 7.02 1mm5A2 TRP 82 HA 0.08 0.36 0.75 -0.75 4.62 5.05 1mm5A2 TRP 82 HB2 0.02 0.01 0.03 -0.04 3.23 3.25 1mm5A2 TRP 82 HB3 0.04 0.00 0.05 -0.04 3.23 3.29 1mm5A2 TRP 82 HD1 -0.01 0.02 0.00 -0.04 7.22 7.20 1mm5A2 TRP 82 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.15 1mm5A2 TRP 82 HE3 0.05 0.17 -0.40 -0.04 7.59 7.38 1mm5A2 TRP 82 HZ2 -0.03 0.04 -0.05 -0.04 7.44 7.35 1mm5A2 TRP 82 HZ3 0.05 -0.14 -0.13 -0.04 7.13 6.87 1mm5A2 TRP 82 HH2 0.00 0.09 -0.16 -0.04 7.19 7.09 1mm5A2 GLU 83 H 0.36 0.16 0.30 -0.55 8.60 8.87 1mm5A2 GLU 83 HA 0.15 0.31 1.05 -0.75 4.29 5.05 1mm5A2 GLU 83 HB2 0.43 -0.15 0.23 -0.04 2.09 2.56 1mm5A2 GLU 83 HB3 0.19 0.15 0.10 -0.04 1.99 2.39 1mm5A2 GLU 83 HG2 0.20 0.03 -0.35 -0.04 2.34 2.19 1mm5A2 GLU 83 HG3 0.21 -0.07 0.03 -0.04 2.34 2.47 1mm5A2 PRO 84 HA 0.08 0.32 0.76 -0.51 4.44 5.10 1mm5A2 PRO 84 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1mm5A2 PRO 84 HB3 0.08 0.01 0.10 -0.04 2.02 2.16 1mm5A2 PRO 84 HG2 0.05 -0.03 0.09 -0.04 2.03 2.11 1mm5A2 PRO 84 HG3 0.07 0.03 0.05 -0.04 2.03 2.15 1mm5A2 PRO 84 HD2 0.07 0.13 0.31 -0.04 3.68 4.16 1mm5A2 PRO 84 HD3 0.13 0.21 -0.03 -0.04 3.65 3.92 1mm5A2 ILE 85 H 0.05 0.32 0.37 -0.55 8.25 8.44 1mm5A2 ILE 85 HA 0.06 0.26 0.96 -0.75 4.18 4.70 1mm5A2 ILE 85 HB 0.07 -0.15 0.08 -0.04 1.89 1.86 1mm5A2 ILE 85 HG12 0.11 -0.05 -0.16 -0.04 1.49 1.35 1mm5A2 ILE 85 HG13 0.10 0.14 -0.07 -0.04 1.21 1.33 1mm5A2 ILE 85 HG23 0.07 0.04 -0.25 -0.04 0.93 0.75 1mm5A2 ILE 85 HD13 0.14 0.05 -0.39 -0.04 0.88 0.63 1mm5A2 ALA 86 H 0.05 0.42 0.30 -0.55 8.40 8.63 1mm5A2 ALA 86 HA 0.00 0.42 1.09 -0.75 4.34 5.10 1mm5A2 ALA 86 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 1mm5A2 GLY 87 H -0.02 0.15 0.35 -0.55 8.43 8.36 1mm5A2 GLY 87 HA2 0.13 0.25 1.12 -0.51 4.01 5.00 1mm5A2 GLY 87 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1mm5A2 TYR 88 H 0.14 0.76 0.26 -0.55 8.29 8.90 1mm5A2 TYR 88 HA 0.01 0.25 1.00 -0.75 4.56 5.06 1mm5A2 TYR 88 HB2 0.03 0.01 0.18 -0.04 3.06 3.24 1mm5A2 TYR 88 HB3 0.15 0.00 0.04 -0.04 2.98 3.13 1mm5A2 TYR 88 HD2 -0.02 -0.05 -0.18 -0.04 7.15 6.87 1mm5A2 TYR 88 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 1mm5A2 GLY 89 H -0.06 0.76 0.37 -0.55 8.43 8.95 1mm5A2 GLY 89 HA2 -0.00 0.08 1.14 -0.51 4.01 4.72 1mm5A2 GLY 89 HA3 -0.06 0.03 0.41 -0.51 4.01 3.88 1mm5A2 TRP 90 H 0.18 0.35 0.29 -0.55 7.97 8.25 1mm5A2 TRP 90 HA -0.30 0.23 1.14 -0.75 4.62 4.94 1mm5A2 TRP 90 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.18 1mm5A2 TRP 90 HB3 0.06 -0.05 0.20 -0.04 3.23 3.40 1mm5A2 TRP 90 HD1 0.05 0.28 0.08 -0.04 7.22 7.59 1mm5A2 TRP 90 HE1 0.15 -0.11 -0.09 -0.04 10.20 10.12 1mm5A2 TRP 90 HE3 0.14 0.00 -0.03 -0.04 7.59 7.67 1mm5A2 TRP 90 HZ2 0.09 -0.05 -0.06 -0.04 7.44 7.38 1mm5A2 TRP 90 HZ3 0.07 -0.00 -0.03 -0.04 7.13 7.13 1mm5A2 TRP 90 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.13 1mm5A2 GLU 91 H 0.30 0.59 0.33 -0.55 8.60 9.27 1mm5A2 GLU 91 HA 0.12 0.27 1.00 -0.75 4.29 4.92 1mm5A2 GLU 91 HB2 0.28 -0.01 -0.14 -0.04 2.09 2.18 1mm5A2 GLU 91 HB3 0.09 -0.07 -0.17 -0.04 1.99 1.81 1mm5A2 GLU 91 HG2 0.08 0.05 -0.37 -0.04 2.34 2.06 1mm5A2 GLU 91 HG3 0.13 -0.08 -0.56 -0.04 2.34 1.79 1mm5A2 SER 92 H -0.06 0.32 0.18 -0.55 8.46 8.36 1mm5A2 SER 92 HA -0.19 0.08 0.91 -0.75 4.49 4.53 1mm5A2 SER 92 HB2 -0.24 0.01 -0.04 -0.04 3.95 3.63 1mm5A2 SER 92 HB3 -0.48 -0.02 0.24 -0.04 3.93 3.62 1mm5A2 THR 93 H -0.46 0.14 0.07 -0.55 8.28 7.49 1mm5A2 THR 93 HA -0.23 0.07 0.51 -0.75 4.39 3.98 1mm5A2 THR 93 HB -0.69 -0.02 -0.06 -0.04 4.32 3.51 1mm5A2 THR 93 HG23 -0.83 0.01 -0.04 -0.04 1.22 0.31 1mm5A2 TRP 94 H 0.06 0.23 -0.05 -0.55 7.97 7.66 1mm5A2 TRP 94 HA -0.05 0.10 0.79 -0.75 4.62 4.70 1mm5A2 TRP 94 HB2 -0.02 0.12 0.10 -0.04 3.23 3.39 1mm5A2 TRP 94 HB3 -0.01 0.00 -0.04 -0.04 3.23 3.14 1mm5A2 TRP 94 HD1 -0.02 -0.05 0.16 -0.04 7.22 7.27 1mm5A2 TRP 94 HE1 -0.00 -0.02 0.05 -0.04 10.20 10.18 1mm5A2 TRP 94 HE3 -0.01 0.02 0.01 -0.04 7.59 7.57 1mm5A2 TRP 94 HZ2 0.00 0.00 0.02 -0.04 7.44 7.43 1mm5A2 TRP 94 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.06 1mm5A2 TRP 94 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.12 1mm5A2 ARG 95 H 0.23 0.13 0.14 -0.55 8.46 8.41 1mm5A2 ARG 95 HA 0.14 0.15 0.77 -0.75 4.34 4.65 1mm5A2 ARG 95 HB2 0.09 -0.07 0.19 -0.04 1.90 2.07 1mm5A2 ARG 95 HB3 0.09 0.19 0.11 -0.04 1.80 2.15 1mm5A2 ARG 95 HG2 0.09 0.06 -0.09 -0.04 1.67 1.68 1mm5A2 ARG 95 HG3 0.06 -0.12 0.01 -0.04 1.67 1.58 1mm5A2 ARG 95 HD2 0.05 -0.03 0.02 -0.04 3.22 3.23 1mm5A2 ARG 95 HD3 0.05 0.15 -0.01 -0.04 3.22 3.37 1mm5A2 PRO 96 HA 0.05 0.07 0.45 -0.51 4.44 4.50 1mm5A2 PRO 96 HB2 0.07 -0.32 0.25 -0.04 2.28 2.24 1mm5A2 PRO 96 HB3 0.10 0.06 0.18 -0.04 2.02 2.32 1mm5A2 PRO 96 HG2 0.16 -0.03 0.09 -0.04 2.03 2.20 1mm5A2 PRO 96 HG3 0.27 -0.01 0.11 -0.04 2.03 2.36 1mm5A2 PRO 96 HD2 0.17 0.33 0.28 -0.04 3.68 4.42 1mm5A2 PRO 96 HD3 0.18 0.08 0.42 -0.04 3.65 4.29 1mm5A2 LEU 97 H 0.03 0.01 0.21 -0.55 8.37 8.07 1mm5A2 LEU 97 HA 0.02 0.26 0.78 -0.75 4.35 4.66 1mm5A2 LEU 97 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1mm5A2 LEU 97 HB3 0.00 -0.03 0.03 -0.04 1.64 1.61 1mm5A2 LEU 97 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1mm5A2 LEU 97 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1mm5A2 LEU 97 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1mm5A2 ALA 98 H 0.03 -0.07 0.12 -0.55 8.40 7.94 1mm5A2 ALA 98 HA 0.01 0.11 0.50 -0.75 4.34 4.20 1mm5A2 ALA 98 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1mm5A2 ASP 99 H 0.07 0.02 -0.05 -0.55 8.40 7.89 1mm5A2 ASP 99 HA 0.07 0.17 0.87 -0.75 4.63 4.99 1mm5A2 ASP 99 HB2 0.15 0.04 0.07 -0.04 2.71 2.92 1mm5A2 ASP 99 HB3 0.23 -0.14 0.01 -0.04 2.70 2.76 1mm5A2 GLU 100 H 0.10 -0.02 0.13 -0.55 8.60 8.27 1mm5A2 GLU 100 HA 0.08 0.34 0.83 -0.75 4.29 4.79 1mm5A2 GLU 100 HB2 0.05 -0.08 0.13 -0.04 2.09 2.15 1mm5A2 GLU 100 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 1mm5A2 GLU 100 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1mm5A2 GLU 100 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38 1mm5A2 ASN 101 H 0.09 0.01 0.15 -0.55 8.53 8.24 1mm5A2 ASN 101 HA 0.06 0.13 0.40 -0.75 4.76 4.60 1mm5A2 ASN 101 HB2 0.03 -0.05 0.15 -0.04 2.88 2.97 1mm5A2 ASN 101 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 1mm5A2 ASN 101 HD21 -0.07 -0.04 0.06 -0.04 7.03 6.94 1mm5A2 ASN 101 HD22 -0.02 0.03 0.03 -0.04 7.74 7.75 1mm5A2 PHE 102 H 0.28 -0.11 -0.20 -0.55 8.34 7.76 1mm5A2 PHE 102 HA 0.06 0.32 0.61 -0.75 4.62 4.86 1mm5A2 PHE 102 HB2 0.31 -0.08 0.10 -0.04 3.15 3.44 1mm5A2 PHE 102 HB3 0.10 -0.10 0.07 -0.04 3.06 3.09 1mm5A2 PHE 102 HD2 0.09 -0.06 -0.10 -0.04 7.28 7.17 1mm5A2 PHE 102 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.16 1mm5A2 PHE 102 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.13 1mm5A2 HIS 103 H -0.72 0.32 0.32 -0.55 8.41 7.79 1mm5A2 HIS 103 HA -0.06 0.26 0.94 -0.75 4.63 5.02 1mm5A2 HIS 103 HB2 -0.13 -0.09 -0.17 -0.04 3.26 2.83 1mm5A2 HIS 103 HB3 -0.09 0.11 -0.14 -0.04 3.20 3.03 1mm5A2 HIS 103 HD2 -0.11 0.14 0.02 -0.04 6.97 6.97 1mm5A2 HIS 103 HE1 -0.14 0.01 -0.13 -0.04 7.75 7.45 1mm5A2 LEU 104 H 0.08 0.65 0.33 -0.55 8.37 8.88 1mm5A2 LEU 104 HA -0.08 0.21 1.20 -0.75 4.35 4.92 1mm5A2 LEU 104 HB2 0.13 -0.05 0.02 -0.04 1.64 1.71 1mm5A2 LEU 104 HB3 0.13 0.01 0.20 -0.04 1.64 1.93 1mm5A2 LEU 104 HG 0.04 0.04 0.10 -0.04 1.64 1.79 1mm5A2 LEU 104 HD13 0.20 -0.02 -0.02 -0.04 0.93 1.05 1mm5A2 LEU 104 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 1mm5A2 GLY 105 H 0.02 0.66 0.42 -0.55 8.43 8.99 1mm5A2 GLY 105 HA2 0.04 0.27 1.09 -0.51 4.01 4.91 1mm5A2 GLY 105 HA3 -0.07 -0.04 0.29 -0.51 4.01 3.68 1mm5A2 LEU 106 H -0.06 0.42 0.36 -0.55 8.37 8.54 1mm5A2 LEU 106 HA -0.05 0.06 0.88 -0.75 4.35 4.48 1mm5A2 LEU 106 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 1mm5A2 LEU 106 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 1mm5A2 LEU 106 HG -0.01 0.23 -0.03 -0.04 1.64 1.78 1mm5A2 LEU 106 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1mm5A2 LEU 106 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.77 1mm5A2 GLY 107 H -0.23 0.42 0.36 -0.55 8.43 8.43 1mm5A2 GLY 107 HA2 -0.06 0.01 0.52 -0.51 4.01 3.98 1mm5A2 GLY 107 HA3 0.02 0.17 0.73 -0.51 4.01 4.43 1mm5A2 PHE 108 H 0.30 0.48 0.37 -0.55 8.34 8.93 1mm5A2 PHE 108 HA 0.00 0.14 1.01 -0.75 4.62 5.02 1mm5A2 PHE 108 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 1mm5A2 PHE 108 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 1mm5A2 PHE 108 HD2 0.02 0.03 -0.01 -0.04 7.28 7.27 1mm5A2 PHE 108 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.32 1mm5A2 PHE 108 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 1mm5A2 THR 109 H 0.11 0.44 0.22 -0.55 8.28 8.50 1mm5A2 THR 109 HA -0.06 0.08 0.84 -0.75 4.39 4.49 1mm5A2 THR 109 HB -0.58 -0.04 -0.13 -0.04 4.32 3.52 1mm5A2 THR 109 HG23 -0.22 -0.01 -0.37 -0.04 1.22 0.58 1mm5A2 ALA 110 H -0.02 0.40 0.04 -0.55 8.40 8.27 1mm5A2 ALA 110 HA -0.02 0.37 1.22 -0.75 4.34 5.16 1mm5A2 ALA 110 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1mm5A2 GLY 111 H -0.02 0.65 0.33 -0.55 8.43 8.84 1mm5A2 GLY 111 HA2 0.07 0.19 1.05 -0.51 4.01 4.81 1mm5A2 GLY 111 HA3 0.01 -0.04 0.25 -0.51 4.01 3.73 1mm5A2 VAL 112 H 0.05 0.41 0.14 -0.55 8.24 8.29 1mm5A2 VAL 112 HA 0.03 0.13 0.92 -0.75 4.13 4.46 1mm5A2 VAL 112 HB 0.04 0.00 -0.12 -0.04 2.12 2.00 1mm5A2 VAL 112 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1mm5A2 VAL 112 HG23 0.06 -0.02 0.13 -0.04 0.95 1.08 1mm5A2 THR 113 H 0.03 0.51 0.08 -0.55 8.28 8.36 1mm5A2 THR 113 HA 0.06 0.24 1.05 -0.75 4.39 4.99 1mm5A2 THR 113 HB 0.08 0.05 -0.05 -0.04 4.32 4.36 1mm5A2 THR 113 HG23 0.05 0.02 -0.19 -0.04 1.22 1.06 1mm5A2 ALA 114 H 0.05 0.60 0.24 -0.55 8.40 8.74 1mm5A2 ALA 114 HA -0.01 -0.01 0.68 -0.75 4.34 4.25 1mm5A2 ALA 114 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1mm5A2 ARG 115 H -0.03 0.19 0.16 -0.55 8.46 8.23 1mm5A2 ARG 115 HA -0.01 0.19 0.82 -0.75 4.34 4.59 1mm5A2 ARG 115 HB2 0.02 0.03 -0.22 -0.04 1.90 1.68 1mm5A2 ARG 115 HB3 0.01 -0.04 -0.10 -0.04 1.80 1.64 1mm5A2 ARG 115 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1mm5A2 ARG 115 HG3 0.00 0.00 -0.10 -0.04 1.67 1.54 1mm5A2 ARG 115 HD2 0.01 -0.07 -0.37 -0.04 3.22 2.75 1mm5A2 ARG 115 HD3 0.00 0.05 -0.12 -0.04 3.22 3.11 1mm5A2 ASP 116 H -0.03 0.23 0.03 -0.55 8.40 8.08 1mm5A2 ASP 116 HA -0.05 0.06 0.70 -0.75 4.63 4.58 1mm5A2 ASP 116 HB2 -0.04 0.01 0.12 -0.04 2.71 2.75 1mm5A2 ASP 116 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.63 1mm5A2 ASN 117 H 0.06 -0.02 0.05 -0.55 8.53 8.08 1mm5A2 ASN 117 HA 0.02 0.22 0.75 -0.75 4.76 5.00 1mm5A2 ASN 117 HB2 0.06 -0.03 -0.10 -0.04 2.88 2.78 1mm5A2 ASN 117 HB3 0.03 0.03 -0.08 -0.04 2.79 2.72 1mm5A2 ASN 117 HD21 0.02 -0.00 -0.09 -0.04 7.03 6.92 1mm5A2 ASN 117 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 1mm5A2 TRP 118 H 0.23 -0.02 0.14 -0.55 7.97 7.77 1mm5A2 TRP 118 HA 0.00 0.25 0.82 -0.75 4.62 4.93 1mm5A2 TRP 118 HB2 0.00 0.05 0.11 -0.04 3.23 3.35 1mm5A2 TRP 118 HB3 0.01 -0.19 0.21 -0.04 3.23 3.22 1mm5A2 TRP 118 HD1 0.01 0.03 -0.10 -0.04 7.22 7.13 1mm5A2 TRP 118 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1mm5A2 TRP 118 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1mm5A2 TRP 118 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1mm5A2 TRP 118 HZ3 0.01 0.02 0.01 -0.04 7.13 7.12 1mm5A2 TRP 118 HH2 0.01 0.00 0.01 -0.04 7.19 7.16 1mm5A2 ASN 119 H 0.22 -0.08 0.12 -0.55 8.53 8.24 1mm5A2 ASN 119 HA 0.15 0.19 0.54 -0.75 4.76 4.89 1mm5A2 ASN 119 HB2 -0.03 -0.09 -0.09 -0.04 2.88 2.62 1mm5A2 ASN 119 HB3 0.07 0.05 -0.03 -0.04 2.79 2.84 1mm5A2 ASN 119 HD21 0.08 -0.10 -0.14 -0.04 7.03 6.83 1mm5A2 ASN 119 HD22 0.20 -0.00 -0.01 -0.04 7.74 7.89 1mm5A2 TYR 120 H 0.06 0.09 0.13 -0.55 8.29 8.01 1mm5A2 TYR 120 HA 0.01 0.13 0.44 -0.75 4.56 4.38 1mm5A2 TYR 120 HB2 -0.02 -0.00 -0.35 -0.04 3.06 2.64 1mm5A2 TYR 120 HB3 -0.03 0.01 0.18 -0.04 2.98 3.09 1mm5A2 TYR 120 HD2 -0.01 0.05 0.08 -0.04 7.15 7.23 1mm5A2 TYR 120 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.81 1mm5A2 ILE 121 H 0.03 -0.03 0.13 -0.55 8.25 7.83 1mm5A2 ILE 121 HA 0.01 0.27 1.01 -0.75 4.18 4.72 1mm5A2 ILE 121 HB -0.03 0.15 0.14 -0.04 1.89 2.10 1mm5A2 ILE 121 HG12 -0.08 -0.15 0.15 -0.04 1.49 1.37 1mm5A2 ILE 121 HG13 0.08 -0.02 0.29 -0.04 1.21 1.52 1mm5A2 ILE 121 HG23 -0.18 0.01 -0.01 -0.04 0.93 0.70 1mm5A2 ILE 121 HD13 0.17 0.03 0.08 -0.04 0.88 1.12 1mm5A2 PRO 122 HA -0.00 -0.03 0.46 -0.51 4.44 4.36 1mm5A2 PRO 122 HB2 0.02 0.00 -0.10 -0.04 2.28 2.17 1mm5A2 PRO 122 HB3 0.02 0.04 -0.11 -0.04 2.02 1.94 1mm5A2 PRO 122 HG2 0.05 0.04 0.02 -0.04 2.03 2.09 1mm5A2 PRO 122 HG3 0.01 0.00 -0.00 -0.04 2.03 2.00 1mm5A2 PRO 122 HD2 0.03 0.09 0.21 -0.04 3.68 3.98 1mm5A2 PRO 122 HD3 0.06 0.32 -0.11 -0.04 3.65 3.88 1mm5A2 LEU 123 H 0.02 0.65 0.32 -0.55 8.37 8.81 1mm5A2 LEU 123 HA 0.03 0.23 1.02 -0.75 4.35 4.88 1mm5A2 LEU 123 HB2 0.03 -0.03 0.19 -0.04 1.64 1.80 1mm5A2 LEU 123 HB3 0.03 0.04 0.07 -0.04 1.64 1.73 1mm5A2 LEU 123 HG 0.04 -0.06 0.00 -0.04 1.64 1.58 1mm5A2 LEU 123 HD13 0.05 0.01 0.06 -0.04 0.93 1.00 1mm5A2 LEU 123 HD23 0.06 0.04 -0.20 -0.04 0.89 0.74 1mm5A2 PRO 124 HA 0.02 0.07 0.66 -0.51 4.44 4.69 1mm5A2 PRO 124 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 1mm5A2 PRO 124 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1mm5A2 PRO 124 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1mm5A2 PRO 124 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1mm5A2 PRO 124 HD2 0.02 0.10 0.28 -0.04 3.68 4.04 1mm5A2 PRO 124 HD3 0.02 0.19 0.02 -0.04 3.65 3.84 1mm5A2 VAL 125 H 0.01 0.75 0.39 -0.55 8.24 8.85 1mm5A2 VAL 125 HA 0.01 0.13 0.79 -0.75 4.13 4.30 1mm5A2 VAL 125 HB 0.00 0.10 -0.19 -0.04 2.12 1.99 1mm5A2 VAL 125 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1mm5A2 VAL 125 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1mm5A2 LEU 126 H 0.01 0.24 0.14 -0.55 8.37 8.21 1mm5A2 LEU 126 HA -0.00 0.34 1.05 -0.75 4.35 4.98 1mm5A2 LEU 126 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1mm5A2 LEU 126 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1mm5A2 LEU 126 HG 0.01 0.17 -0.41 -0.04 1.64 1.37 1mm5A2 LEU 126 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1mm5A2 LEU 126 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1mm5A2 LEU 127 H 0.02 0.52 0.33 -0.55 8.37 8.69 1mm5A2 LEU 127 HA 0.09 0.16 0.81 -0.75 4.35 4.65 1mm5A2 LEU 127 HB2 0.00 -0.08 0.01 -0.04 1.64 1.54 1mm5A2 LEU 127 HB3 0.06 0.24 0.18 -0.04 1.64 2.08 1mm5A2 LEU 127 HG 0.04 0.25 -0.01 -0.04 1.64 1.88 1mm5A2 LEU 127 HD13 -0.01 -0.05 -0.26 -0.04 0.93 0.56 1mm5A2 LEU 127 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1mm5A2 PRO 128 HA -0.02 0.03 0.71 -0.51 4.44 4.66 1mm5A2 PRO 128 HB2 -0.13 0.02 0.07 -0.04 2.28 2.20 1mm5A2 PRO 128 HB3 0.20 -0.00 0.16 -0.04 2.02 2.34 1mm5A2 PRO 128 HG2 0.10 0.05 0.17 -0.04 2.03 2.31 1mm5A2 PRO 128 HG3 0.14 0.01 0.12 -0.04 2.03 2.27 1mm5A2 PRO 128 HD2 0.12 0.25 0.40 -0.04 3.68 4.40 1mm5A2 PRO 128 HD3 0.17 0.10 0.25 -0.04 3.65 4.13 1mm5A2 LEU 129 H -0.29 0.66 0.49 -0.55 8.37 8.69 1mm5A2 LEU 129 HA -0.01 -0.01 0.68 -0.75 4.35 4.26 1mm5A2 LEU 129 HB2 0.03 0.20 0.07 -0.04 1.64 1.89 1mm5A2 LEU 129 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1mm5A2 LEU 129 HG -0.05 -0.02 -0.18 -0.04 1.64 1.34 1mm5A2 LEU 129 HD13 0.01 0.00 -0.24 -0.04 0.93 0.65 1mm5A2 LEU 129 HD23 -0.06 -0.05 -0.28 -0.04 0.89 0.46 1mm5A2 ALA 130 H 0.01 0.48 0.35 -0.55 8.40 8.70 1mm5A2 ALA 130 HA -0.04 0.06 1.00 -0.75 4.34 4.61 1mm5A2 ALA 130 HB3 -0.01 0.05 0.18 -0.04 1.41 1.59 1mm5A2 SER 131 H 0.02 0.52 0.21 -0.55 8.46 8.66 1mm5A2 SER 131 HA 0.09 0.16 0.83 -0.75 4.49 4.82 1mm5A2 SER 131 HB2 0.07 -0.09 -0.18 -0.04 3.95 3.71 1mm5A2 SER 131 HB3 0.12 0.00 -0.13 -0.04 3.93 3.88 1mm5A2 VAL 132 H 0.09 0.78 0.29 -0.55 8.24 8.85 1mm5A2 VAL 132 HA -0.25 0.33 1.12 -0.75 4.13 4.58 1mm5A2 VAL 132 HB -0.30 0.04 0.03 -0.04 2.12 1.85 1mm5A2 VAL 132 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1mm5A2 VAL 132 HG23 0.13 0.02 0.03 -0.04 0.95 1.09 1mm5A2 GLY 133 H -1.11 0.42 0.32 -0.55 8.43 7.51 1mm5A2 GLY 133 HA2 -0.07 0.08 1.03 -0.51 4.01 4.54 1mm5A2 GLY 133 HA3 -0.53 0.03 0.38 -0.51 4.01 3.39 1mm5A2 TYR 134 H 0.10 0.80 0.29 -0.55 8.29 8.93 1mm5A2 TYR 134 HA 0.07 -0.01 0.58 -0.75 4.56 4.44 1mm5A2 TYR 134 HB2 0.37 0.07 -0.22 -0.04 3.06 3.24 1mm5A2 TYR 134 HB3 0.21 0.02 0.04 -0.04 2.98 3.21 1mm5A2 TYR 134 HD2 0.26 0.00 -0.02 -0.04 7.15 7.36 1mm5A2 TYR 134 HE2 0.07 -0.02 -0.03 -0.04 6.85 6.83 1mm5A2 GLY 135 H -0.19 0.09 0.03 -0.55 8.43 7.81 1mm5A2 GLY 135 HA2 -0.14 0.00 0.34 -0.51 4.01 3.71 1mm5A2 GLY 135 HA3 -0.23 0.09 0.46 -0.51 4.01 3.81 1mm5A2 PRO 136 HA 0.04 0.11 0.55 -0.51 4.44 4.64 1mm5A2 PRO 136 HB2 0.16 0.03 0.23 -0.04 2.28 2.65 1mm5A2 PRO 136 HB3 0.07 -0.00 0.13 -0.04 2.02 2.17 1mm5A2 PRO 136 HG2 0.09 0.05 0.01 -0.04 2.03 2.15 1mm5A2 PRO 136 HG3 0.05 0.00 0.09 -0.04 2.03 2.13 1mm5A2 PRO 136 HD2 0.02 0.19 0.21 -0.04 3.68 4.06 1mm5A2 PRO 136 HD3 -0.03 0.03 0.22 -0.04 3.65 3.83 1mm5A2 VAL 137 H 0.09 0.39 -0.63 -0.55 8.24 7.55 1mm5A2 VAL 137 HA 0.16 0.16 0.86 -0.75 4.13 4.55 1mm5A2 VAL 137 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 1mm5A2 VAL 137 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 1mm5A2 VAL 137 HG23 0.23 -0.03 0.03 -0.04 0.95 1.14 1mm5A2 THR 138 H 0.08 0.45 0.29 -0.55 8.28 8.55 1mm5A2 THR 138 HA 0.11 0.08 1.10 -0.75 4.39 4.92 1mm5A2 THR 138 HB 0.15 0.09 0.01 -0.04 4.32 4.53 1mm5A2 THR 138 HG23 0.18 0.02 -0.23 -0.04 1.22 1.15 1mm5A2 PHE 139 H 0.21 0.71 0.37 -0.55 8.34 9.08 1mm5A2 PHE 139 HA 0.13 0.17 1.06 -0.75 4.62 5.22 1mm5A2 PHE 139 HB2 0.09 0.11 0.15 -0.04 3.15 3.45 1mm5A2 PHE 139 HB3 0.09 -0.03 -0.04 -0.04 3.06 3.04 1mm5A2 PHE 139 HD2 0.12 0.02 -0.05 -0.04 7.28 7.33 1mm5A2 PHE 139 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.33 1mm5A2 PHE 139 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1mm5A2 GLN 140 H 0.35 0.48 0.36 -0.55 8.47 9.11 1mm5A2 GLN 140 HA 0.17 0.15 1.02 -0.75 4.36 4.94 1mm5A2 GLN 140 HB2 0.12 -0.02 -0.16 -0.04 2.15 2.05 1mm5A2 GLN 140 HB3 0.23 -0.08 0.03 -0.04 2.02 2.16 1mm5A2 GLN 140 HG2 0.10 0.29 0.16 -0.04 2.40 2.91 1mm5A2 GLN 140 HG3 0.04 -0.05 -0.13 -0.04 2.39 2.21 1mm5A2 GLN 140 HE21 -0.03 -0.03 -0.21 -0.04 6.97 6.66 1mm5A2 GLN 140 HE22 -0.07 -0.01 -0.20 -0.04 7.69 7.37 1mm5A2 MET 141 H 0.13 0.52 0.18 -0.55 8.47 8.74 1mm5A2 MET 141 HA 0.23 0.27 1.01 -0.75 4.52 5.28 1mm5A2 MET 141 HB2 0.07 -0.08 0.03 -0.04 2.15 2.13 1mm5A2 MET 141 HB3 0.09 0.03 -0.03 -0.04 2.03 2.08 1mm5A2 MET 141 HG2 0.15 -0.11 -0.69 -0.04 2.63 1.93 1mm5A2 MET 141 HG3 0.03 -0.00 -0.17 -0.04 2.56 2.38 1mm5A2 MET 141 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.87 1mm5A2 THR 142 H 0.24 0.37 0.30 -0.55 8.28 8.65 1mm5A2 THR 142 HA 0.11 0.21 1.14 -0.75 4.39 5.10 1mm5A2 THR 142 HB 0.07 0.00 -0.08 -0.04 4.32 4.27 1mm5A2 THR 142 HG23 0.20 0.02 0.03 -0.04 1.22 1.42 1mm5A2 TYR 143 H 0.16 0.62 0.30 -0.55 8.29 8.82 1mm5A2 TYR 143 HA 0.13 0.22 0.97 -0.75 4.56 5.13 1mm5A2 TYR 143 HB2 0.02 -0.06 -0.16 -0.04 3.06 2.82 1mm5A2 TYR 143 HB3 0.03 0.02 -0.04 -0.04 2.98 2.94 1mm5A2 TYR 143 HD2 0.01 -0.01 -0.27 -0.04 7.15 6.84 1mm5A2 TYR 143 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.67 1mm5A2 ILE 144 H -0.13 0.38 0.11 -0.55 8.25 8.06 1mm5A2 ILE 144 HA 0.10 0.26 0.99 -0.75 4.18 4.78 1mm5A2 ILE 144 HB 0.04 -0.11 0.21 -0.04 1.89 1.98 1mm5A2 ILE 144 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.41 1mm5A2 ILE 144 HG13 0.06 0.08 -0.37 -0.04 1.21 0.95 1mm5A2 ILE 144 HG23 0.05 0.00 -0.05 -0.04 0.93 0.89 1mm5A2 ILE 144 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 1mm5A2 PRO 145 HA 0.15 0.20 0.40 -0.51 4.44 4.69 1mm5A2 PRO 145 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 1mm5A2 PRO 145 HB3 0.10 0.01 0.06 -0.04 2.02 2.14 1mm5A2 PRO 145 HG2 0.07 0.02 0.13 -0.04 2.03 2.21 1mm5A2 PRO 145 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 1mm5A2 PRO 145 HD2 0.11 0.12 0.28 -0.04 3.68 4.15 1mm5A2 PRO 145 HD3 0.21 0.16 -0.14 -0.04 3.65 3.84 1mm5A2 GLY 146 H 0.04 0.43 0.20 -0.55 8.43 8.56 1mm5A2 GLY 146 HA2 0.02 0.23 0.67 -0.51 4.01 4.42 1mm5A2 GLY 146 HA3 0.04 -0.12 0.29 -0.51 4.01 3.71 1mm5A2 THR 147 H 0.03 0.09 0.10 -0.55 8.28 7.96 1mm5A2 THR 147 HA 0.01 0.15 0.45 -0.75 4.39 4.24 1mm5A2 THR 147 HB 0.05 0.07 0.14 -0.04 4.32 4.53 1mm5A2 THR 147 HG23 0.08 -0.05 0.10 -0.04 1.22 1.31 1mm5A2 TYR 148 H 0.09 -0.19 -0.18 -0.55 8.29 7.47 1mm5A2 TYR 148 HA 0.02 0.22 0.35 -0.75 4.56 4.40 1mm5A2 TYR 148 HB2 -0.00 -0.07 -0.35 -0.04 3.06 2.59 1mm5A2 TYR 148 HB3 -0.02 -0.02 0.03 -0.04 2.98 2.92 1mm5A2 TYR 148 HD2 0.00 -0.03 0.01 -0.04 7.15 7.09 1mm5A2 TYR 148 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 1mm5A2 ASN 149 H 0.13 0.13 0.10 -0.55 8.53 8.35 1mm5A2 ASN 149 HA 0.06 0.25 0.59 -0.75 4.76 4.91 1mm5A2 ASN 149 HB2 -0.06 -0.03 0.12 -0.04 2.88 2.86 1mm5A2 ASN 149 HB3 -0.08 0.03 -0.02 -0.04 2.79 2.68 1mm5A2 ASN 149 HD21 -0.34 -0.00 0.02 -0.04 7.03 6.67 1mm5A2 ASN 149 HD22 -0.31 0.04 -0.01 -0.04 7.74 7.42 1mm5A2 ASN 150 H 0.08 -0.00 0.06 -0.55 8.53 8.12 1mm5A2 ASN 150 HA 0.10 0.13 0.37 -0.75 4.76 4.61 1mm5A2 ASN 150 HB2 0.07 -0.15 0.11 -0.04 2.88 2.87 1mm5A2 ASN 150 HB3 0.06 0.08 0.06 -0.04 2.79 2.95 1mm5A2 ASN 150 HD21 0.08 -0.11 0.09 -0.04 7.03 7.05 1mm5A2 ASN 150 HD22 0.12 0.09 0.06 -0.04 7.74 7.97 1mm5A2 GLY 151 H 0.07 -0.14 -0.74 -0.55 8.43 7.08 1mm5A2 GLY 151 HA2 0.05 0.29 0.88 -0.51 4.01 4.73 1mm5A2 GLY 151 HA3 0.06 -0.11 0.17 -0.51 4.01 3.62 1mm5A2 ASN 152 H 0.02 0.11 -0.08 -0.55 8.53 8.04 1mm5A2 ASN 152 HA 0.17 0.08 0.38 -0.75 4.76 4.63 1mm5A2 ASN 152 HB2 0.11 0.26 -0.31 -0.04 2.88 2.90 1mm5A2 ASN 152 HB3 0.09 -0.06 0.11 -0.04 2.79 2.89 1mm5A2 ASN 152 HD21 0.13 -0.04 0.04 -0.04 7.03 7.12 1mm5A2 ASN 152 HD22 0.15 -0.04 0.03 -0.04 7.74 7.84 1mm5A2 VAL 153 H -0.13 0.16 0.17 -0.55 8.24 7.89 1mm5A2 VAL 153 HA -0.19 0.21 0.96 -0.75 4.13 4.35 1mm5A2 VAL 153 HB 0.00 0.01 0.03 -0.04 2.12 2.12 1mm5A2 VAL 153 HG13 -0.22 -0.01 -0.02 -0.04 0.97 0.68 1mm5A2 VAL 153 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.74 1mm5A2 TYR 154 H -0.57 0.17 0.21 -0.55 8.29 7.55 1mm5A2 TYR 154 HA -0.10 0.35 1.09 -0.75 4.56 5.15 1mm5A2 TYR 154 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 1mm5A2 TYR 154 HB3 -0.25 -0.01 -0.06 -0.04 2.98 2.61 1mm5A2 TYR 154 HD2 -0.21 0.03 -0.14 -0.04 7.15 6.79 1mm5A2 TYR 154 HE2 -0.59 0.02 -0.02 -0.04 6.85 6.22 1mm5A2 PHE 155 H 0.34 0.35 0.25 -0.55 8.34 8.73 1mm5A2 PHE 155 HA 0.14 0.11 1.07 -0.75 4.62 5.19 1mm5A2 PHE 155 HB2 0.22 -0.00 0.03 -0.04 3.15 3.36 1mm5A2 PHE 155 HB3 0.57 0.05 -0.13 -0.04 3.06 3.51 1mm5A2 PHE 155 HD2 0.15 0.00 -0.17 -0.04 7.28 7.22 1mm5A2 PHE 155 HE2 0.04 -0.00 -0.08 -0.04 7.38 7.29 1mm5A2 PHE 155 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.25 1mm5A2 ALA 156 H 0.26 0.29 0.30 -0.55 8.40 8.70 1mm5A2 ALA 156 HA 0.37 0.30 1.00 -0.75 4.34 5.25 1mm5A2 ALA 156 HB3 0.27 -0.05 0.21 -0.04 1.41 1.81 1mm5A2 TRP 157 H 0.45 0.64 0.34 -0.55 7.97 8.86 1mm5A2 TRP 157 HA 0.11 0.12 1.05 -0.75 4.62 5.14 1mm5A2 TRP 157 HB2 0.09 -0.01 -0.12 -0.04 3.23 3.15 1mm5A2 TRP 157 HB3 0.01 0.01 -0.14 -0.04 3.23 3.07 1mm5A2 TRP 157 HD1 0.04 -0.01 -0.13 -0.04 7.22 7.07 1mm5A2 TRP 157 HE1 -0.00 0.04 -0.38 -0.04 10.20 9.82 1mm5A2 TRP 157 HE3 0.18 -0.04 -0.47 -0.04 7.59 7.21 1mm5A2 TRP 157 HZ2 -0.01 0.03 -0.12 -0.04 7.44 7.30 1mm5A2 TRP 157 HZ3 -0.12 -0.04 -0.14 -0.04 7.13 6.79 1mm5A2 TRP 157 HH2 -0.09 0.00 -0.10 -0.04 7.19 6.96 1mm5A2 MET 158 H -0.11 0.50 0.29 -0.55 8.47 8.60 1mm5A2 MET 158 HA -0.18 0.15 0.89 -0.75 4.52 4.62 1mm5A2 MET 158 HB2 -0.18 -0.05 0.08 -0.04 2.15 1.97 1mm5A2 MET 158 HB3 -0.09 -0.00 0.03 -0.04 2.03 1.93 1mm5A2 MET 158 HG2 -0.16 -0.02 -0.04 -0.04 2.63 2.38 1mm5A2 MET 158 HG3 -0.28 0.13 0.13 -0.04 2.56 2.50 1mm5A2 MET 158 HE3 -0.09 -0.00 -0.03 -0.04 2.10 1.94 1mm5A2 ARG 159 H 0.02 0.76 0.40 -0.55 8.46 9.08 1mm5A2 ARG 159 HA 0.38 0.44 1.08 -0.75 4.34 5.50 1mm5A2 ARG 159 HB2 0.20 -0.08 -0.09 -0.04 1.90 1.88 1mm5A2 ARG 159 HB3 0.44 -0.00 -0.11 -0.04 1.80 2.08 1mm5A2 ARG 159 HG2 -0.13 0.02 -0.32 -0.04 1.67 1.20 1mm5A2 ARG 159 HG3 0.12 0.00 -0.48 -0.04 1.67 1.27 1mm5A2 ARG 159 HD2 -0.07 -0.01 -0.25 -0.04 3.22 2.84 1mm5A2 ARG 159 HD3 0.11 -0.01 -0.36 -0.04 3.22 2.91 1mm5A2 PHE 160 H 0.26 0.53 0.32 -0.55 8.34 8.89 1mm5A2 PHE 160 HA 0.08 0.17 1.00 -0.75 4.62 5.11 1mm5A2 PHE 160 HB2 -0.01 0.03 -0.05 -0.04 3.15 3.08 1mm5A2 PHE 160 HB3 -0.02 -0.07 0.10 -0.04 3.06 3.03 1mm5A2 PHE 160 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.22 1mm5A2 PHE 160 HE2 0.03 0.02 0.03 -0.04 7.38 7.42 1mm5A2 PHE 160 HZ 0.16 -0.04 0.04 -0.04 7.32 7.44 1mm5A2 GLN 161 H -0.71 0.23 0.11 -0.55 8.47 7.55 1mm5A2 GLN 161 HA -0.01 0.15 0.93 -0.75 4.36 4.68 1mm5A2 GLN 161 HB2 0.03 -0.02 -0.08 -0.04 2.15 2.04 1mm5A2 GLN 161 HB3 -0.11 0.01 0.08 -0.04 2.02 1.96 1mm5A2 GLN 161 HG2 0.17 0.00 -0.16 -0.04 2.40 2.37 1mm5A2 GLN 161 HG3 0.23 0.00 -0.04 -0.04 2.39 2.54 1mm5A2 GLN 161 HE21 0.42 0.00 -0.09 -0.04 6.97 7.27 1mm5A2 GLN 161 HE22 0.46 -0.01 -0.09 -0.04 7.69 8.02 1mm5A2 PHE 162 H 0.06 0.33 0.17 -0.55 8.34 8.34 1mm5A2 PHE 162 HA -0.15 0.18 0.98 -0.75 4.62 4.87 1mm5A2 PHE 162 HB2 0.13 0.06 0.02 -0.04 3.15 3.33 1mm5A2 PHE 162 HB3 0.11 -0.05 0.02 -0.04 3.06 3.10 1mm5A2 PHE 162 HD2 0.09 0.03 -0.02 -0.04 7.28 7.34 1mm5A2 PHE 162 HE2 0.13 -0.01 0.01 -0.04 7.38 7.46 1mm5A2 PHE 162 HZ 0.11 -0.02 0.01 -0.04 7.32 7.38 1mm5A2 LEU 163 H -0.64 0.20 0.17 -0.55 8.37 7.56 1mm5A2 LEU 163 HA -0.34 0.20 1.02 -0.75 4.35 4.49 1mm5A2 LEU 163 HB2 -0.04 0.08 -0.01 -0.04 1.64 1.63 1mm5A2 LEU 163 HB3 -0.22 0.01 -0.08 -0.04 1.64 1.31 1mm5A2 LEU 163 HG -0.22 -0.02 0.10 -0.04 1.64 1.45 1mm5A2 LEU 163 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1mm5A2 LEU 163 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.67 1mm5A2 GLU 164 H 0.06 0.30 0.19 -0.55 8.60 8.61 1mm5A2 GLU 164 HA -0.05 0.09 0.77 -0.75 4.29 4.35 1mm5A2 GLU 164 HB2 0.33 0.04 0.05 -0.04 2.09 2.47 1mm5A2 GLU 164 HB3 0.12 0.06 0.03 -0.04 1.99 2.17 1mm5A2 GLU 164 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 1mm5A2 GLU 164 HG3 0.20 0.05 -0.04 -0.04 2.34 2.50 1mm5A2 HIS 165 H -0.18 0.28 0.22 -0.55 8.41 8.19 1mm5A2 HIS 165 HA -0.03 0.18 0.63 -0.75 4.63 4.65 1mm5A2 HIS 165 HB2 -0.08 0.08 -0.33 -0.04 3.26 2.88 1mm5A2 HIS 165 HB3 -0.25 -0.12 -0.05 -0.04 3.20 2.74 1mm5A2 HIS 165 HD2 0.05 0.21 0.08 -0.04 6.97 7.27 1mm5A2 HIS 165 HE1 0.12 -0.00 0.04 -0.04 7.75 7.86 1mm5A2 HIS 166 H -0.30 0.12 0.14 -0.55 8.41 7.82 1mm5A2 HIS 166 HA -0.12 0.18 0.54 -0.75 4.63 4.47 1mm5A2 HIS 166 HB2 -0.19 -0.02 0.11 -0.04 3.26 3.13 1mm5A2 HIS 166 HB3 -0.04 -0.03 -0.11 -0.04 3.20 2.98 1mm5A2 HIS 166 HD2 -0.11 0.02 -0.07 -0.04 6.97 6.77 1mm5A2 HIS 166 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 1mm5A2 HIS 167 H 0.31 -0.05 -0.10 -0.55 8.41 8.02 1mm5A2 HIS 167 HA 0.21 -0.15 0.36 -0.75 4.63 4.30 1mm5A2 HIS 167 HB2 -0.00 0.34 -0.13 -0.04 3.26 3.43 1mm5A2 HIS 167 HB3 0.04 -0.09 -0.02 -0.04 3.20 3.09 1mm5A2 HIS 167 HD2 -0.04 0.05 -0.05 -0.04 6.97 6.89 1mm5A2 HIS 167 HE1 0.09 0.04 -0.03 -0.04 7.75 7.80 1mm5A2 HIS 168 H 0.30 -0.05 0.13 -0.55 8.41 8.24 1mm5A2 HIS 168 HA -0.02 0.32 0.83 -0.75 4.63 5.01 1mm5A2 HIS 168 HB2 -0.01 -0.06 0.01 -0.04 3.26 3.16 1mm5A2 HIS 168 HB3 -0.46 0.01 -0.01 -0.04 3.20 2.69 1mm5A2 HIS 168 HD2 -0.23 0.01 -0.02 -0.04 6.97 6.68 1mm5A2 HIS 168 HE1 -0.15 0.00 -0.01 -0.04 7.75 7.55 1mm5A2 HIS 169 H 0.22 -0.16 0.15 -0.55 8.41 8.07 1mm5A2 HIS 169 HA 0.12 0.30 0.89 -0.75 4.63 5.18 1mm5A2 HIS 169 HB2 0.09 -0.04 0.05 -0.04 3.26 3.32 1mm5A2 HIS 169 HB3 0.08 0.07 0.05 -0.04 3.20 3.35 1mm5A2 HIS 169 HD2 0.09 0.05 -0.02 -0.04 6.97 7.04 1mm5A2 HIS 169 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1mm5A2 HIS 170 H 0.24 -0.18 -0.00 -0.55 8.41 7.93 1mm5A2 HIS 170 HA -0.01 0.13 0.20 -0.75 4.63 4.19 1mm5A2 HIS 170 HB2 -0.11 -0.05 0.07 -0.04 3.26 3.14 1mm5A2 HIS 170 HB3 -0.41 0.01 0.03 -0.04 3.20 2.79 1mm5A2 HIS 170 HD2 -0.73 0.00 0.01 -0.04 6.97 6.21 1mm5A2 HIS 170 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69