============================================================================= 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 -3.457 -36.120 14.932 -99.200 -91.000 TRP6 6 1.020 -1.626 -34.636 15.032 -99.200 -91.000 PHE 10 1.000 0.420 -31.820 9.441 -99.200 -91.000 TRP 18 1.040 0.931 -22.359 -0.421 -99.200 -91.000 TRP6 18 1.020 2.181 -24.359 -0.345 -99.200 -91.000 HIS 23 0.900 2.578 -10.396 4.843 -99.200 -91.000 TYR 24 0.840 3.210 -7.254 13.405 -99.200 -91.000 TYR 27 0.840 6.182 1.939 2.920 -99.200 -91.000 TRP 33 1.040 18.850 13.082 -4.946 -99.200 -91.000 TRP6 33 1.020 19.924 15.150 -5.320 -99.200 -91.000 HIS 34 0.900 14.625 19.239 0.351 -99.200 -91.000 PHE 37 1.000 21.205 22.237 -5.237 -99.200 -91.000 TYR 39 0.840 20.511 31.577 1.900 -99.200 -91.000 TYR 47 0.840 19.292 18.605 17.951 -99.200 -91.000 TRP 52 1.040 12.778 12.296 5.723 -99.200 -91.000 TRP6 52 1.020 15.003 11.514 5.659 -99.200 -91.000 PHE 56 1.000 2.909 -1.161 13.656 -99.200 -91.000 TRP 61 1.040 -3.415 -13.672 -1.429 -99.200 -91.000 TRP6 61 1.020 -4.830 -15.007 -2.765 -99.200 -91.000 TRP 67 1.040 0.049 -8.367 -3.219 -99.200 -91.000 TRP6 67 1.020 -0.210 -10.023 -4.880 -99.200 -91.000 HIS 68 0.900 -7.083 -6.227 -1.568 -99.200 -91.000 TYR 71 0.840 1.869 0.331 3.335 -99.200 -91.000 PHE 75 1.000 5.052 12.422 7.917 -99.200 -91.000 TRP 79 1.040 4.705 22.222 21.739 -99.200 -91.000 TRP6 79 1.020 4.662 24.455 20.977 -99.200 -91.000 TRP 82 1.040 2.513 10.306 18.343 -99.200 -91.000 TRP6 82 1.020 0.914 8.711 17.662 -99.200 -91.000 TYR 88 0.840 -7.357 -0.505 3.726 -99.200 -91.000 TRP 90 1.040 -6.823 -1.231 -3.702 -99.200 -91.000 TRP6 90 1.020 -7.409 0.414 -2.115 -99.200 -91.000 TRP 94 1.040 2.573 -6.082 -13.546 -99.200 -91.000 TRP6 94 1.020 0.595 -7.289 -13.992 -99.200 -91.000 PHE 102 1.000 14.450 -7.322 -8.878 -99.200 -91.000 HIS 103 0.900 8.373 -8.915 -5.669 -99.200 -91.000 PHE 108 1.000 -1.634 6.174 -8.698 -99.200 -91.000 TRP 118 1.040 -8.781 24.228 13.170 -99.200 -91.000 TRP6 118 1.020 -6.988 25.753 13.008 -99.200 -91.000 TYR 120 0.840 -11.613 15.651 17.925 -99.200 -91.000 TYR 134 0.840 16.130 -12.133 -5.073 -99.200 -91.000 PHE 139 1.000 15.445 -0.613 -1.561 -99.200 -91.000 TYR 143 0.840 7.535 7.908 -10.240 -99.200 -91.000 TYR 148 0.840 12.865 19.913 -14.476 -99.200 -91.000 TYR 154 0.840 12.706 10.508 -9.639 -99.200 -91.000 PHE 155 1.000 10.129 11.331 0.332 -99.200 -91.000 TRP 157 1.040 8.514 6.327 0.714 -99.200 -91.000 TRP6 157 1.020 8.097 7.398 2.775 -99.200 -91.000 PHE 160 1.000 14.004 -5.516 4.490 -99.200 -91.000 PHE 162 1.000 10.628 -9.737 12.720 -99.200 -91.000 HIS 165 0.900 4.224 -18.611 14.060 -99.200 -91.000 HIS 166 0.900 10.905 -16.463 10.725 -99.200 -91.000 HIS 167 0.900 8.012 -23.293 11.889 -99.200 -91.000 HIS 168 0.900 17.179 -22.685 12.336 -99.200 -91.000 HIS 169 0.900 16.210 -16.331 15.363 -99.200 -91.000 HIS 170 0.900 11.083 -17.623 22.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A4 MET 1 HA 0.04 0.05 0.20 -0.75 4.52 4.06 1mm5A4 MET 1 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 1mm5A4 MET 1 HB3 0.04 0.06 -0.05 -0.04 2.03 2.03 1mm5A4 MET 1 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 1mm5A4 MET 1 HG3 0.02 0.03 0.03 -0.04 2.56 2.60 1mm5A4 MET 1 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1mm5A4 ASN 2 H 0.06 0.07 0.17 -0.55 8.53 8.29 1mm5A4 ASN 2 HA 0.20 0.27 0.94 -0.75 4.76 5.41 1mm5A4 ASN 2 HB2 0.06 0.03 -0.04 -0.04 2.88 2.89 1mm5A4 ASN 2 HB3 0.04 -0.01 0.05 -0.04 2.79 2.82 1mm5A4 ASN 2 HD21 0.10 0.01 -0.03 -0.04 7.03 7.07 1mm5A4 ASN 2 HD22 0.13 0.02 0.01 -0.04 7.74 7.86 1mm5A4 ALA 3 H 0.05 0.06 0.21 -0.55 8.40 8.17 1mm5A4 ALA 3 HA 0.01 0.20 0.59 -0.75 4.34 4.39 1mm5A4 ALA 3 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1mm5A4 ASP 4 H 0.05 0.15 0.09 -0.55 8.40 8.14 1mm5A4 ASP 4 HA 0.06 0.16 0.51 -0.75 4.63 4.61 1mm5A4 ASP 4 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1mm5A4 ASP 4 HB3 0.04 0.08 -0.04 -0.04 2.70 2.74 1mm5A4 GLU 5 H 0.10 0.02 -0.50 -0.55 8.60 7.67 1mm5A4 GLU 5 HA 0.05 0.09 0.37 -0.75 4.29 4.05 1mm5A4 GLU 5 HB2 0.07 -0.07 -0.23 -0.04 2.09 1.82 1mm5A4 GLU 5 HB3 0.13 0.10 -0.26 -0.04 1.99 1.91 1mm5A4 GLU 5 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 1mm5A4 GLU 5 HG3 0.03 0.11 0.05 -0.04 2.34 2.49 1mm5A4 TRP 6 H 0.29 0.21 -0.63 -0.55 7.97 7.29 1mm5A4 TRP 6 HA 0.01 0.07 0.47 -0.75 4.62 4.42 1mm5A4 TRP 6 HB2 -0.03 0.29 0.22 -0.04 3.23 3.66 1mm5A4 TRP 6 HB3 -0.09 -0.01 -0.03 -0.04 3.23 3.06 1mm5A4 TRP 6 HD1 -0.01 0.07 0.09 -0.04 7.22 7.33 1mm5A4 TRP 6 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.16 1mm5A4 TRP 6 HE3 -0.27 -0.01 -0.01 -0.04 7.59 7.26 1mm5A4 TRP 6 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.41 1mm5A4 TRP 6 HZ3 -0.16 0.00 0.00 -0.04 7.13 6.94 1mm5A4 TRP 6 HH2 0.01 0.01 0.00 -0.04 7.19 7.16 1mm5A4 MET 7 H 0.17 0.21 -0.37 -0.55 8.47 7.94 1mm5A4 MET 7 HA 0.15 0.09 0.49 -0.75 4.52 4.50 1mm5A4 MET 7 HB2 0.09 0.09 0.15 -0.04 2.15 2.44 1mm5A4 MET 7 HB3 0.09 -0.01 0.02 -0.04 2.03 2.10 1mm5A4 MET 7 HG2 0.08 -0.00 0.01 -0.04 2.63 2.68 1mm5A4 MET 7 HG3 0.06 -0.01 0.04 -0.04 2.56 2.61 1mm5A4 MET 7 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1mm5A4 THR 8 H 0.08 0.29 -0.30 -0.55 8.28 7.80 1mm5A4 THR 8 HA 0.06 0.10 0.51 -0.75 4.39 4.31 1mm5A4 THR 8 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1mm5A4 THR 8 HG23 0.04 -0.01 0.01 -0.04 1.22 1.21 1mm5A4 THR 9 H 0.01 0.50 -0.04 -0.55 8.28 8.20 1mm5A4 THR 9 HA -0.02 0.04 0.40 -0.75 4.39 4.05 1mm5A4 THR 9 HB -0.11 0.02 0.13 -0.04 4.32 4.32 1mm5A4 THR 9 HG23 -0.30 -0.00 0.07 -0.04 1.22 0.95 1mm5A4 PHE 10 H 0.17 0.29 -0.58 -0.55 8.34 7.66 1mm5A4 PHE 10 HA -0.03 0.02 0.43 -0.75 4.62 4.28 1mm5A4 PHE 10 HB2 0.08 0.33 0.20 -0.04 3.15 3.72 1mm5A4 PHE 10 HB3 0.07 0.07 -0.00 -0.04 3.06 3.15 1mm5A4 PHE 10 HD2 0.03 0.00 0.01 -0.04 7.28 7.28 1mm5A4 PHE 10 HE2 0.11 -0.00 0.01 -0.04 7.38 7.45 1mm5A4 PHE 10 HZ 0.10 0.00 0.01 -0.04 7.32 7.39 1mm5A4 ARG 11 H 0.12 0.39 -0.36 -0.55 8.46 8.06 1mm5A4 ARG 11 HA 0.04 0.03 0.45 -0.75 4.34 4.11 1mm5A4 ARG 11 HB2 0.07 0.13 0.21 -0.04 1.90 2.27 1mm5A4 ARG 11 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 1mm5A4 ARG 11 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1mm5A4 ARG 11 HG3 0.03 -0.04 0.10 -0.04 1.67 1.72 1mm5A4 ARG 11 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 1mm5A4 ARG 11 HD3 0.08 0.03 0.04 -0.04 3.22 3.33 1mm5A4 GLU 12 H 0.01 0.32 -0.32 -0.55 8.60 8.06 1mm5A4 GLU 12 HA 0.00 0.07 0.49 -0.75 4.29 4.09 1mm5A4 GLU 12 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.13 1mm5A4 GLU 12 HB3 -0.02 0.18 0.14 -0.04 1.99 2.24 1mm5A4 GLU 12 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1mm5A4 GLU 12 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 1mm5A4 ASN 13 H -0.06 0.33 -0.25 -0.55 8.53 8.01 1mm5A4 ASN 13 HA -0.04 0.07 0.53 -0.75 4.76 4.57 1mm5A4 ASN 13 HB2 -0.25 0.12 0.23 -0.04 2.88 2.94 1mm5A4 ASN 13 HB3 -0.13 -0.01 0.02 -0.04 2.79 2.64 1mm5A4 ASN 13 HD21 -0.06 -0.08 -0.02 -0.04 7.03 6.83 1mm5A4 ASN 13 HD22 -0.05 0.36 0.19 -0.04 7.74 8.20 1mm5A4 ILE 14 H -0.15 0.53 0.05 -0.55 8.25 8.13 1mm5A4 ILE 14 HA -0.00 0.05 0.38 -0.75 4.18 3.85 1mm5A4 ILE 14 HB 0.17 -0.00 0.04 -0.04 1.89 2.06 1mm5A4 ILE 14 HG12 -0.05 0.18 0.24 -0.04 1.49 1.83 1mm5A4 ILE 14 HG13 0.05 0.10 -0.04 -0.04 1.21 1.28 1mm5A4 ILE 14 HG23 -0.22 -0.01 0.06 -0.04 0.93 0.72 1mm5A4 ILE 14 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 1mm5A4 ALA 15 H 0.03 0.26 -0.56 -0.55 8.40 7.58 1mm5A4 ALA 15 HA 0.13 0.07 0.48 -0.75 4.34 4.26 1mm5A4 ALA 15 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1mm5A4 GLN 16 H 0.04 0.41 -0.16 -0.55 8.47 8.21 1mm5A4 GLN 16 HA 0.05 -0.02 0.49 -0.75 4.36 4.13 1mm5A4 GLN 16 HB2 0.01 0.23 0.33 -0.04 2.15 2.68 1mm5A4 GLN 16 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 1mm5A4 GLN 16 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 1mm5A4 GLN 16 HG3 0.00 0.01 0.10 -0.04 2.39 2.46 1mm5A4 GLN 16 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 1mm5A4 GLN 16 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1mm5A4 THR 17 H 0.05 0.52 -0.06 -0.55 8.28 8.24 1mm5A4 THR 17 HA 0.02 0.13 0.40 -0.75 4.39 4.19 1mm5A4 THR 17 HB 0.00 -0.05 0.10 -0.04 4.32 4.32 1mm5A4 THR 17 HG23 0.01 0.00 0.02 -0.04 1.22 1.20 1mm5A4 TRP 18 H 0.25 0.16 -0.59 -0.55 7.97 7.24 1mm5A4 TRP 18 HA 0.00 0.06 0.48 -0.75 4.62 4.40 1mm5A4 TRP 18 HB2 -0.01 0.26 0.18 -0.04 3.23 3.62 1mm5A4 TRP 18 HB3 0.01 -0.01 0.00 -0.04 3.23 3.20 1mm5A4 TRP 18 HD1 -0.04 0.04 0.07 -0.04 7.22 7.25 1mm5A4 TRP 18 HE1 -0.04 -0.03 0.00 -0.04 10.20 10.09 1mm5A4 TRP 18 HE3 -0.02 0.11 -0.01 -0.04 7.59 7.63 1mm5A4 TRP 18 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.35 1mm5A4 TRP 18 HZ3 -0.01 -0.05 -0.02 -0.04 7.13 7.02 1mm5A4 TRP 18 HH2 -0.00 -0.04 -0.01 -0.04 7.19 7.10 1mm5A4 GLN 19 H 0.23 0.32 -0.22 -0.55 8.47 8.25 1mm5A4 GLN 19 HA 0.37 0.02 0.56 -0.75 4.36 4.56 1mm5A4 GLN 19 HB2 0.14 0.14 0.17 -0.04 2.15 2.56 1mm5A4 GLN 19 HB3 0.11 -0.08 0.22 -0.04 2.02 2.23 1mm5A4 GLN 19 HG2 0.23 -0.01 -0.01 -0.04 2.40 2.56 1mm5A4 GLN 19 HG3 0.18 -0.04 0.03 -0.04 2.39 2.52 1mm5A4 GLN 19 HE21 -0.09 -0.00 -0.01 -0.04 6.97 6.82 1mm5A4 GLN 19 HE22 -0.06 -0.05 -0.00 -0.04 7.69 7.54 1mm5A4 GLN 20 H 0.10 0.47 0.14 -0.55 8.47 8.64 1mm5A4 GLN 20 HA 0.06 0.05 0.67 -0.75 4.36 4.39 1mm5A4 GLN 20 HB2 0.01 0.08 0.17 -0.04 2.15 2.37 1mm5A4 GLN 20 HB3 -0.03 -0.06 -0.04 -0.04 2.02 1.86 1mm5A4 GLN 20 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.28 1mm5A4 GLN 20 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.27 1mm5A4 GLN 20 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 1mm5A4 GLN 20 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 1mm5A4 PRO 21 HA -0.05 0.16 0.32 -0.51 4.44 4.36 1mm5A4 PRO 21 HB2 -0.43 -0.13 0.10 -0.04 2.28 1.78 1mm5A4 PRO 21 HB3 -0.17 0.03 0.01 -0.04 2.02 1.85 1mm5A4 PRO 21 HG2 0.22 -0.07 0.13 -0.04 2.03 2.26 1mm5A4 PRO 21 HG3 0.27 0.13 0.08 -0.04 2.03 2.47 1mm5A4 PRO 21 HD2 0.00 -0.06 0.29 -0.04 3.68 3.87 1mm5A4 PRO 21 HD3 0.39 0.49 0.45 -0.04 3.65 4.94 1mm5A4 GLU 22 H -0.21 0.06 0.01 -0.55 8.60 7.91 1mm5A4 GLU 22 HA -0.10 -0.08 0.40 -0.75 4.29 3.75 1mm5A4 GLU 22 HB2 -0.05 0.31 0.06 -0.04 2.09 2.37 1mm5A4 GLU 22 HB3 -0.05 -0.09 0.05 -0.04 1.99 1.85 1mm5A4 GLU 22 HG2 -0.07 -0.06 -0.04 -0.04 2.34 2.13 1mm5A4 GLU 22 HG3 -0.06 -0.02 -0.47 -0.04 2.34 1.75 1mm5A4 HIS 23 H 0.12 0.17 0.15 -0.55 8.41 8.32 1mm5A4 HIS 23 HA 0.04 0.05 0.56 -0.75 4.63 4.52 1mm5A4 HIS 23 HB2 0.11 -0.02 -0.12 -0.04 3.26 3.19 1mm5A4 HIS 23 HB3 0.06 0.21 -0.16 -0.04 3.20 3.26 1mm5A4 HIS 23 HD2 0.08 0.04 -0.18 -0.04 6.97 6.86 1mm5A4 HIS 23 HE1 0.09 0.03 -0.06 -0.04 7.75 7.76 1mm5A4 TYR 24 H 0.28 0.50 0.27 -0.55 8.29 8.79 1mm5A4 TYR 24 HA 0.09 0.07 0.63 -0.75 4.56 4.59 1mm5A4 TYR 24 HB2 0.12 0.24 0.27 -0.04 3.06 3.65 1mm5A4 TYR 24 HB3 0.05 -0.01 0.00 -0.04 2.98 2.99 1mm5A4 TYR 24 HD2 -0.05 0.04 0.03 -0.04 7.15 7.12 1mm5A4 TYR 24 HE2 -0.21 -0.01 -0.01 -0.04 6.85 6.59 1mm5A4 ASP 25 H 0.25 0.37 0.38 -0.55 8.40 8.86 1mm5A4 ASP 25 HA 0.13 0.19 0.88 -0.75 4.63 5.07 1mm5A4 ASP 25 HB2 0.12 0.07 -0.09 -0.04 2.71 2.77 1mm5A4 ASP 25 HB3 0.21 0.03 -0.14 -0.04 2.70 2.75 1mm5A4 LEU 26 H 0.24 0.60 0.34 -0.55 8.37 9.00 1mm5A4 LEU 26 HA 0.29 0.15 1.01 -0.75 4.35 5.05 1mm5A4 LEU 26 HB2 0.20 -0.03 0.03 -0.04 1.64 1.79 1mm5A4 LEU 26 HB3 0.24 -0.06 0.21 -0.04 1.64 1.98 1mm5A4 LEU 26 HG 0.16 0.09 -0.10 -0.04 1.64 1.75 1mm5A4 LEU 26 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1mm5A4 LEU 26 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.83 1mm5A4 TYR 27 H 0.27 0.73 0.44 -0.55 8.29 9.18 1mm5A4 TYR 27 HA 0.09 0.25 0.96 -0.75 4.56 5.10 1mm5A4 TYR 27 HB2 0.03 -0.04 -0.25 -0.04 3.06 2.76 1mm5A4 TYR 27 HB3 -0.06 -0.08 -0.05 -0.04 2.98 2.75 1mm5A4 TYR 27 HD2 -0.14 0.01 -0.21 -0.04 7.15 6.77 1mm5A4 TYR 27 HE2 -0.65 -0.02 -0.20 -0.04 6.85 5.94 1mm5A4 ILE 28 H -0.15 0.53 0.23 -0.55 8.25 8.32 1mm5A4 ILE 28 HA 0.18 0.16 0.77 -0.75 4.18 4.52 1mm5A4 ILE 28 HB 0.07 0.01 -0.12 -0.04 1.89 1.81 1mm5A4 ILE 28 HG12 0.02 -0.08 -0.04 -0.04 1.49 1.35 1mm5A4 ILE 28 HG13 0.02 0.24 -0.03 -0.04 1.21 1.40 1mm5A4 ILE 28 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.85 1mm5A4 ILE 28 HD13 0.07 0.00 0.03 -0.04 0.88 0.95 1mm5A4 PRO 29 HA -0.69 0.05 0.69 -0.51 4.44 3.98 1mm5A4 PRO 29 HB2 -0.98 0.00 -0.05 -0.04 2.28 1.21 1mm5A4 PRO 29 HB3 -1.97 -0.00 0.13 -0.04 2.02 0.14 1mm5A4 PRO 29 HG2 0.03 0.08 0.08 -0.04 2.03 2.17 1mm5A4 PRO 29 HG3 -0.06 -0.02 0.08 -0.04 2.03 1.99 1mm5A4 PRO 29 HD2 0.11 0.14 0.27 -0.04 3.68 4.16 1mm5A4 PRO 29 HD3 0.42 0.10 0.24 -0.04 3.65 4.37 1mm5A4 ALA 30 H -0.54 0.16 0.21 -0.55 8.40 7.68 1mm5A4 ALA 30 HA -0.18 0.25 0.91 -0.75 4.34 4.57 1mm5A4 ALA 30 HB3 -0.20 -0.01 -0.00 -0.04 1.41 1.16 1mm5A4 ILE 31 H -0.39 0.05 0.19 -0.55 8.25 7.55 1mm5A4 ILE 31 HA -0.27 0.22 0.94 -0.75 4.18 4.31 1mm5A4 ILE 31 HB -0.15 -0.05 0.08 -0.04 1.89 1.73 1mm5A4 ILE 31 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 1mm5A4 ILE 31 HG13 -0.10 0.09 -0.27 -0.04 1.21 0.89 1mm5A4 ILE 31 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1mm5A4 ILE 31 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.71 1mm5A4 THR 32 H -0.34 0.22 0.08 -0.55 8.28 7.69 1mm5A4 THR 32 HA -0.60 0.12 0.78 -0.75 4.39 3.93 1mm5A4 THR 32 HB -0.59 -0.02 0.04 -0.04 4.32 3.72 1mm5A4 THR 32 HG23 -1.14 0.00 -0.06 -0.04 1.22 -0.02 1mm5A4 TRP 33 H -0.08 0.37 0.22 -0.55 7.97 7.93 1mm5A4 TRP 33 HA -0.09 0.10 0.73 -0.75 4.62 4.60 1mm5A4 TRP 33 HB2 -0.07 0.03 0.18 -0.04 3.23 3.33 1mm5A4 TRP 33 HB3 -0.06 -0.01 -0.00 -0.04 3.23 3.11 1mm5A4 TRP 33 HD1 -0.01 -0.02 -0.03 -0.04 7.22 7.12 1mm5A4 TRP 33 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 1mm5A4 TRP 33 HE3 0.01 0.03 -0.08 -0.04 7.59 7.51 1mm5A4 TRP 33 HZ2 0.03 -0.00 0.01 -0.04 7.44 7.44 1mm5A4 TRP 33 HZ3 0.08 0.06 0.08 -0.04 7.13 7.31 1mm5A4 TRP 33 HH2 0.09 -0.01 0.03 -0.04 7.19 7.26 1mm5A4 HIS 34 H 0.09 0.19 0.22 -0.55 8.41 8.36 1mm5A4 HIS 34 HA 0.08 0.19 0.97 -0.75 4.63 5.11 1mm5A4 HIS 34 HB2 -0.09 0.10 0.07 -0.04 3.26 3.30 1mm5A4 HIS 34 HB3 -0.07 -0.10 0.10 -0.04 3.20 3.09 1mm5A4 HIS 34 HD2 0.00 0.04 -0.02 -0.04 6.97 6.94 1mm5A4 HIS 34 HE1 0.07 0.04 -0.03 -0.04 7.75 7.78 1mm5A4 ALA 35 H 0.33 0.23 0.05 -0.55 8.40 8.46 1mm5A4 ALA 35 HA 0.34 0.23 0.85 -0.75 4.34 5.01 1mm5A4 ALA 35 HB3 0.08 0.03 0.07 -0.04 1.41 1.56 1mm5A4 ARG 36 H 0.10 0.05 -0.34 -0.55 8.46 7.73 1mm5A4 ARG 36 HA 0.09 0.27 0.87 -0.75 4.34 4.82 1mm5A4 ARG 36 HB2 -0.26 -0.03 0.03 -0.04 1.90 1.60 1mm5A4 ARG 36 HB3 -0.17 -0.14 -0.01 -0.04 1.80 1.44 1mm5A4 ARG 36 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 1mm5A4 ARG 36 HG3 0.03 0.06 0.03 -0.04 1.67 1.74 1mm5A4 ARG 36 HD2 0.15 -0.02 -0.18 -0.04 3.22 3.13 1mm5A4 ARG 36 HD3 0.20 0.00 -0.05 -0.04 3.22 3.33 1mm5A4 PHE 37 H -0.12 0.03 0.07 -0.55 8.34 7.77 1mm5A4 PHE 37 HA -0.05 0.03 0.33 -0.75 4.62 4.18 1mm5A4 PHE 37 HB2 -0.01 0.15 -0.46 -0.04 3.15 2.78 1mm5A4 PHE 37 HB3 -0.04 0.01 0.24 -0.04 3.06 3.23 1mm5A4 PHE 37 HD2 0.04 -0.03 -0.08 -0.04 7.28 7.17 1mm5A4 PHE 37 HE2 0.13 0.01 0.02 -0.04 7.38 7.50 1mm5A4 PHE 37 HZ 0.15 -0.00 0.02 -0.04 7.32 7.45 1mm5A4 ALA 38 H -0.09 -0.10 -0.30 -0.55 8.40 7.37 1mm5A4 ALA 38 HA -0.18 0.24 0.67 -0.75 4.34 4.31 1mm5A4 ALA 38 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 1mm5A4 TYR 39 H -0.18 0.14 0.07 -0.55 8.29 7.77 1mm5A4 TYR 39 HA -0.01 0.08 0.43 -0.75 4.56 4.31 1mm5A4 TYR 39 HB2 -0.00 -0.03 0.20 -0.04 3.06 3.19 1mm5A4 TYR 39 HB3 -0.01 0.06 0.10 -0.04 2.98 3.10 1mm5A4 TYR 39 HD2 0.01 0.01 0.04 -0.04 7.15 7.17 1mm5A4 TYR 39 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1mm5A4 ASP 40 H 0.02 0.33 0.35 -0.55 8.40 8.56 1mm5A4 ASP 40 HA -0.01 0.09 0.43 -0.75 4.63 4.38 1mm5A4 ASP 40 HB2 -0.09 0.08 0.08 -0.04 2.71 2.73 1mm5A4 ASP 40 HB3 -0.05 -0.03 -0.01 -0.04 2.70 2.56 1mm5A4 LYS 41 H -0.03 0.17 0.01 -0.55 8.42 8.01 1mm5A4 LYS 41 HA -0.02 0.11 0.74 -0.75 4.32 4.39 1mm5A4 LYS 41 HB2 -0.00 0.08 -0.18 -0.04 1.87 1.73 1mm5A4 LYS 41 HB3 -0.02 0.01 0.21 -0.04 1.79 1.95 1mm5A4 LYS 41 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.34 1mm5A4 LYS 41 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.47 1mm5A4 LYS 41 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1mm5A4 LYS 41 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.57 1mm5A4 LYS 41 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1mm5A4 LYS 41 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1mm5A4 GLU 42 H -0.05 0.14 0.01 -0.55 8.60 8.15 1mm5A4 GLU 42 HA -0.11 0.08 0.50 -0.75 4.29 4.01 1mm5A4 GLU 42 HB2 -0.09 0.14 -0.17 -0.04 2.09 1.93 1mm5A4 GLU 42 HB3 -0.09 0.01 0.01 -0.04 1.99 1.88 1mm5A4 GLU 42 HG2 -0.13 0.02 0.16 -0.04 2.34 2.36 1mm5A4 GLU 42 HG3 -0.15 -0.07 0.20 -0.04 2.34 2.27 1mm5A4 LYS 43 H -0.06 0.11 0.08 -0.55 8.42 8.00 1mm5A4 LYS 43 HA -0.07 0.28 0.88 -0.75 4.32 4.66 1mm5A4 LYS 43 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.71 1mm5A4 LYS 43 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 1mm5A4 LYS 43 HG2 -0.03 0.01 0.06 -0.04 1.46 1.45 1mm5A4 LYS 43 HG3 -0.04 0.05 0.12 -0.04 1.46 1.54 1mm5A4 LYS 43 HD2 -0.07 0.03 -0.06 -0.04 1.69 1.55 1mm5A4 LYS 43 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.55 1mm5A4 LYS 43 HE2 -0.04 0.00 0.02 -0.04 2.99 2.92 1mm5A4 LYS 43 HE3 -0.06 0.04 0.02 -0.04 2.99 2.95 1mm5A4 THR 44 H -0.08 -0.07 -0.24 -0.55 8.28 7.33 1mm5A4 THR 44 HA -0.05 0.28 0.91 -0.75 4.39 4.78 1mm5A4 THR 44 HB -0.07 -0.03 -0.12 -0.04 4.32 4.06 1mm5A4 THR 44 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.14 1mm5A4 ASP 45 H -0.12 -0.11 -0.01 -0.55 8.40 7.60 1mm5A4 ASP 45 HA -0.16 0.01 0.35 -0.75 4.63 4.07 1mm5A4 ASP 45 HB2 -0.07 0.17 -0.39 -0.04 2.71 2.39 1mm5A4 ASP 45 HB3 -0.07 0.02 0.13 -0.04 2.70 2.74 1mm5A4 ARG 46 H -0.26 0.02 0.09 -0.55 8.46 7.76 1mm5A4 ARG 46 HA -0.01 0.25 0.77 -0.75 4.34 4.59 1mm5A4 ARG 46 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 1mm5A4 ARG 46 HB3 0.16 0.03 -0.01 -0.04 1.80 1.95 1mm5A4 ARG 46 HG2 0.00 0.09 -0.09 -0.04 1.67 1.63 1mm5A4 ARG 46 HG3 -0.04 -0.12 -0.22 -0.04 1.67 1.24 1mm5A4 ARG 46 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.22 1mm5A4 ARG 46 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 1mm5A4 TYR 47 H -0.44 0.04 0.13 -0.55 8.29 7.47 1mm5A4 TYR 47 HA -0.03 0.16 0.56 -0.75 4.56 4.49 1mm5A4 TYR 47 HB2 -0.04 0.06 0.06 -0.04 3.06 3.10 1mm5A4 TYR 47 HB3 -0.03 0.11 -0.09 -0.04 2.98 2.92 1mm5A4 TYR 47 HD2 -0.04 0.10 -0.34 -0.04 7.15 6.82 1mm5A4 TYR 47 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.69 1mm5A4 ASN 48 H 0.11 0.15 0.13 -0.55 8.53 8.36 1mm5A4 ASN 48 HA -0.05 0.09 0.68 -0.75 4.76 4.73 1mm5A4 ASN 48 HB2 0.02 -0.00 0.10 -0.04 2.88 2.96 1mm5A4 ASN 48 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 1mm5A4 ASN 48 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.93 1mm5A4 ASN 48 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.62 1mm5A4 GLU 49 H -0.07 0.21 0.25 -0.55 8.60 8.44 1mm5A4 GLU 49 HA 0.02 0.18 0.84 -0.75 4.29 4.58 1mm5A4 GLU 49 HB2 -0.10 -0.02 0.00 -0.04 2.09 1.93 1mm5A4 GLU 49 HB3 -0.08 0.02 -0.07 -0.04 1.99 1.82 1mm5A4 GLU 49 HG2 0.32 0.08 -0.27 -0.04 2.34 2.44 1mm5A4 GLU 49 HG3 0.19 -0.03 -0.08 -0.04 2.34 2.37 1mm5A4 ARG 50 H -0.05 0.14 0.04 -0.55 8.46 8.04 1mm5A4 ARG 50 HA -0.10 0.23 0.98 -0.75 4.34 4.70 1mm5A4 ARG 50 HB2 -0.04 -0.07 -0.01 -0.04 1.90 1.73 1mm5A4 ARG 50 HB3 -0.05 -0.03 0.21 -0.04 1.80 1.90 1mm5A4 ARG 50 HG2 -0.03 0.21 0.00 -0.04 1.67 1.82 1mm5A4 ARG 50 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.56 1mm5A4 ARG 50 HD2 -0.03 -0.09 0.02 -0.04 3.22 3.08 1mm5A4 ARG 50 HD3 -0.02 0.13 0.00 -0.04 3.22 3.29 1mm5A4 PRO 51 HA -0.35 -0.01 0.42 -0.51 4.44 4.00 1mm5A4 PRO 51 HB2 -1.82 0.01 -0.01 -0.04 2.28 0.43 1mm5A4 PRO 51 HB3 -0.66 -0.03 0.07 -0.04 2.02 1.36 1mm5A4 PRO 51 HG2 -1.10 0.08 0.03 -0.04 2.03 0.99 1mm5A4 PRO 51 HG3 -0.73 -0.01 0.03 -0.04 2.03 1.29 1mm5A4 PRO 51 HD2 -0.24 0.18 0.21 -0.04 3.68 3.79 1mm5A4 PRO 51 HD3 -0.28 0.03 -0.27 -0.04 3.65 3.08 1mm5A4 TRP 52 H -0.37 -0.01 0.13 -0.55 7.97 7.17 1mm5A4 TRP 52 HA -0.26 -0.11 0.44 -0.75 4.62 3.93 1mm5A4 TRP 52 HB2 -0.13 0.30 0.10 -0.04 3.23 3.46 1mm5A4 TRP 52 HB3 -0.14 -0.01 0.10 -0.04 3.23 3.14 1mm5A4 TRP 52 HD1 0.07 -0.02 0.02 -0.04 7.22 7.25 1mm5A4 TRP 52 HE1 -0.04 -0.03 -0.05 -0.04 10.20 10.04 1mm5A4 TRP 52 HE3 -0.12 0.19 -0.15 -0.04 7.59 7.47 1mm5A4 TRP 52 HZ2 -0.14 -0.02 -0.04 -0.04 7.44 7.20 1mm5A4 TRP 52 HZ3 -0.11 0.05 -0.06 -0.04 7.13 6.97 1mm5A4 TRP 52 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.98 1mm5A4 GLY 53 H -0.57 -0.03 0.15 -0.55 8.43 7.44 1mm5A4 GLY 53 HA2 -0.13 0.22 0.77 -0.51 4.01 4.36 1mm5A4 GLY 53 HA3 -0.38 -0.03 0.40 -0.51 4.01 3.50 1mm5A4 GLY 54 H 0.07 0.29 0.40 -0.55 8.43 8.65 1mm5A4 GLY 54 HA2 0.20 0.01 0.40 -0.51 4.01 4.10 1mm5A4 GLY 54 HA3 0.13 0.18 0.58 -0.51 4.01 4.39 1mm5A4 GLY 55 H 0.14 0.69 0.43 -0.55 8.43 9.14 1mm5A4 GLY 55 HA2 0.02 -0.03 0.44 -0.51 4.01 3.93 1mm5A4 GLY 55 HA3 -0.12 0.21 0.76 -0.51 4.01 4.35 1mm5A4 PHE 56 H -0.58 0.21 0.37 -0.55 8.34 7.80 1mm5A4 PHE 56 HA 0.17 0.22 1.12 -0.75 4.62 5.38 1mm5A4 PHE 56 HB2 0.17 0.02 0.24 -0.04 3.15 3.54 1mm5A4 PHE 56 HB3 0.07 -0.03 0.02 -0.04 3.06 3.08 1mm5A4 PHE 56 HD2 0.07 0.02 -0.12 -0.04 7.28 7.21 1mm5A4 PHE 56 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1mm5A4 PHE 56 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.27 1mm5A4 GLY 57 H 0.36 0.62 0.44 -0.55 8.43 9.31 1mm5A4 GLY 57 HA2 0.10 0.03 0.53 -0.51 4.01 4.16 1mm5A4 GLY 57 HA3 -0.02 0.10 0.46 -0.51 4.01 4.04 1mm5A4 LEU 58 H -0.18 0.34 0.25 -0.55 8.37 8.23 1mm5A4 LEU 58 HA 0.01 0.22 0.92 -0.75 4.35 4.75 1mm5A4 LEU 58 HB2 -0.06 -0.08 0.06 -0.04 1.64 1.52 1mm5A4 LEU 58 HB3 -0.03 0.02 0.15 -0.04 1.64 1.74 1mm5A4 LEU 58 HG 0.03 0.11 -0.39 -0.04 1.64 1.35 1mm5A4 LEU 58 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1mm5A4 LEU 58 HD23 -0.06 0.00 0.09 -0.04 0.89 0.89 1mm5A4 SER 59 H 0.05 0.28 0.29 -0.55 8.46 8.54 1mm5A4 SER 59 HA -0.06 0.05 0.79 -0.75 4.49 4.52 1mm5A4 SER 59 HB2 0.05 0.06 -0.08 -0.04 3.95 3.93 1mm5A4 SER 59 HB3 -0.14 0.11 -0.17 -0.04 3.93 3.69 1mm5A4 ARG 60 H 0.01 0.70 0.37 -0.55 8.46 8.99 1mm5A4 ARG 60 HA -0.06 0.17 0.81 -0.75 4.34 4.50 1mm5A4 ARG 60 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.82 1mm5A4 ARG 60 HB3 -0.25 -0.01 0.14 -0.04 1.80 1.63 1mm5A4 ARG 60 HG2 -0.23 0.02 0.12 -0.04 1.67 1.55 1mm5A4 ARG 60 HG3 -0.09 0.19 0.12 -0.04 1.67 1.84 1mm5A4 ARG 60 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.05 1mm5A4 ARG 60 HD3 -0.09 -0.05 -0.13 -0.04 3.22 2.91 1mm5A4 TRP 61 H -0.60 0.22 0.22 -0.55 7.97 7.27 1mm5A4 TRP 61 HA -1.09 0.32 1.21 -0.75 4.62 4.31 1mm5A4 TRP 61 HB2 -1.36 0.07 0.08 -0.04 3.23 1.98 1mm5A4 TRP 61 HB3 -1.51 -0.01 -0.02 -0.04 3.23 1.65 1mm5A4 TRP 61 HD1 -0.26 -0.07 0.09 -0.04 7.22 6.95 1mm5A4 TRP 61 HE1 -0.08 0.49 0.23 -0.04 10.20 10.80 1mm5A4 TRP 61 HE3 -0.28 0.16 -0.50 -0.04 7.59 6.93 1mm5A4 TRP 61 HZ2 -0.03 0.09 0.11 -0.04 7.44 7.57 1mm5A4 TRP 61 HZ3 -0.07 -0.06 -0.08 -0.04 7.13 6.88 1mm5A4 TRP 61 HH2 -0.04 -0.04 0.02 -0.04 7.19 7.09 1mm5A4 ASP 62 H -0.43 0.53 0.21 -0.55 8.40 8.15 1mm5A4 ASP 62 HA -0.22 0.14 0.67 -0.75 4.63 4.46 1mm5A4 ASP 62 HB2 -0.28 0.04 0.02 -0.04 2.71 2.45 1mm5A4 ASP 62 HB3 -0.02 -0.08 -0.03 -0.04 2.70 2.53 1mm5A4 GLU 63 H -0.10 0.18 0.20 -0.55 8.60 8.33 1mm5A4 GLU 63 HA 0.37 0.15 0.39 -0.75 4.29 4.45 1mm5A4 GLU 63 HB2 0.00 -0.05 0.16 -0.04 2.09 2.16 1mm5A4 GLU 63 HB3 0.08 0.04 0.03 -0.04 1.99 2.09 1mm5A4 GLU 63 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 1mm5A4 GLU 63 HG3 0.16 0.05 0.11 -0.04 2.34 2.61 1mm5A4 LYS 64 H 0.07 -0.05 -0.60 -0.55 8.42 7.28 1mm5A4 LYS 64 HA 0.10 0.19 0.62 -0.75 4.32 4.48 1mm5A4 LYS 64 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 1mm5A4 LYS 64 HB3 0.08 0.06 0.14 -0.04 1.79 2.03 1mm5A4 LYS 64 HG2 0.05 -0.09 -0.10 -0.04 1.46 1.27 1mm5A4 LYS 64 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.46 1mm5A4 LYS 64 HD2 0.06 0.01 0.00 -0.04 1.69 1.71 1mm5A4 LYS 64 HD3 0.07 0.08 -0.02 -0.04 1.68 1.77 1mm5A4 LYS 64 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1mm5A4 LYS 64 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1mm5A4 GLY 65 H 0.17 0.29 -0.65 -0.55 8.43 7.69 1mm5A4 GLY 65 HA2 0.23 0.06 0.32 -0.51 4.01 4.11 1mm5A4 GLY 65 HA3 0.17 0.03 0.39 -0.51 4.01 4.09 1mm5A4 ASN 66 H 0.05 0.23 0.00 -0.55 8.53 8.27 1mm5A4 ASN 66 HA 0.21 0.29 1.00 -0.75 4.76 5.50 1mm5A4 ASN 66 HB2 -0.08 -0.18 -0.01 -0.04 2.88 2.57 1mm5A4 ASN 66 HB3 0.09 0.00 0.04 -0.04 2.79 2.88 1mm5A4 ASN 66 HD21 0.11 0.04 0.00 -0.04 7.03 7.14 1mm5A4 ASN 66 HD22 0.11 0.01 -0.08 -0.04 7.74 7.74 1mm5A4 TRP 67 H 0.22 0.32 0.26 -0.55 7.97 8.23 1mm5A4 TRP 67 HA -0.17 0.29 1.17 -0.75 4.62 5.16 1mm5A4 TRP 67 HB2 -0.10 0.18 0.17 -0.04 3.23 3.45 1mm5A4 TRP 67 HB3 -0.08 -0.04 0.06 -0.04 3.23 3.13 1mm5A4 TRP 67 HD1 0.00 -0.03 -0.11 -0.04 7.22 7.05 1mm5A4 TRP 67 HE1 0.07 -0.00 -0.13 -0.04 10.20 10.10 1mm5A4 TRP 67 HE3 -0.09 -0.14 -0.55 -0.04 7.59 6.77 1mm5A4 TRP 67 HZ2 -0.08 0.02 -0.07 -0.04 7.44 7.27 1mm5A4 TRP 67 HZ3 -0.08 0.00 -0.15 -0.04 7.13 6.87 1mm5A4 TRP 67 HH2 -0.14 0.01 -0.05 -0.04 7.19 6.97 1mm5A4 HIS 68 H -0.39 0.35 0.21 -0.55 8.41 8.04 1mm5A4 HIS 68 HA -0.57 0.55 1.17 -0.75 4.63 5.02 1mm5A4 HIS 68 HB2 -0.69 -0.02 -0.06 -0.04 3.26 2.45 1mm5A4 HIS 68 HB3 -1.04 0.01 -0.04 -0.04 3.20 2.09 1mm5A4 HIS 68 HD2 0.35 0.03 -0.10 -0.04 6.97 7.21 1mm5A4 HIS 68 HE1 -0.24 0.03 -0.28 -0.04 7.75 7.21 1mm5A4 GLY 69 H -0.36 0.39 0.34 -0.55 8.43 8.25 1mm5A4 GLY 69 HA2 -0.06 -0.05 0.64 -0.51 4.01 4.04 1mm5A4 GLY 69 HA3 -0.21 0.13 0.65 -0.51 4.01 4.07 1mm5A4 LEU 70 H -0.41 0.08 0.22 -0.55 8.37 7.72 1mm5A4 LEU 70 HA -0.80 0.23 0.53 -0.75 4.35 3.56 1mm5A4 LEU 70 HB2 -0.57 -0.05 0.03 -0.04 1.64 1.01 1mm5A4 LEU 70 HB3 -1.65 -0.02 0.01 -0.04 1.64 -0.05 1mm5A4 LEU 70 HG -0.30 -0.14 0.08 -0.04 1.64 1.24 1mm5A4 LEU 70 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 1mm5A4 LEU 70 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.69 1mm5A4 TYR 71 H -0.25 0.02 0.27 -0.55 8.29 7.78 1mm5A4 TYR 71 HA -0.18 0.10 0.82 -0.75 4.56 4.55 1mm5A4 TYR 71 HB2 -0.29 0.05 0.05 -0.04 3.06 2.82 1mm5A4 TYR 71 HB3 -0.31 0.00 -0.17 -0.04 2.98 2.46 1mm5A4 TYR 71 HD2 -0.26 -0.02 -0.18 -0.04 7.15 6.66 1mm5A4 TYR 71 HE2 -0.13 -0.02 -0.23 -0.04 6.85 6.43 1mm5A4 ALA 72 H -0.01 0.40 0.17 -0.55 8.40 8.40 1mm5A4 ALA 72 HA -0.08 0.31 1.07 -0.75 4.34 4.88 1mm5A4 ALA 72 HB3 -0.26 -0.08 0.23 -0.04 1.41 1.27 1mm5A4 MET 73 H -0.03 0.54 0.43 -0.55 8.47 8.86 1mm5A4 MET 73 HA -0.02 0.26 0.62 -0.75 4.52 4.63 1mm5A4 MET 73 HB2 0.07 -0.02 -0.08 -0.04 2.15 2.07 1mm5A4 MET 73 HB3 0.16 -0.07 -0.05 -0.04 2.03 2.02 1mm5A4 MET 73 HG2 -0.02 0.02 -0.29 -0.04 2.63 2.30 1mm5A4 MET 73 HG3 -0.06 -0.06 -0.85 -0.04 2.56 1.55 1mm5A4 MET 73 HE3 -0.25 -0.00 -0.20 -0.04 2.10 1.60 1mm5A4 ALA 74 H 0.12 0.20 0.25 -0.55 8.40 8.43 1mm5A4 ALA 74 HA 0.29 0.28 0.78 -0.75 4.34 4.94 1mm5A4 ALA 74 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.26 1mm5A4 PHE 75 H 0.46 0.39 0.24 -0.55 8.34 8.88 1mm5A4 PHE 75 HA 0.13 0.15 0.96 -0.75 4.62 5.11 1mm5A4 PHE 75 HB2 0.14 0.05 0.13 -0.04 3.15 3.43 1mm5A4 PHE 75 HB3 0.14 0.05 -0.08 -0.04 3.06 3.12 1mm5A4 PHE 75 HD2 0.12 -0.04 -0.24 -0.04 7.28 7.09 1mm5A4 PHE 75 HE2 0.16 0.02 -0.08 -0.04 7.38 7.44 1mm5A4 PHE 75 HZ 0.21 0.04 -0.04 -0.04 7.32 7.49 1mm5A4 LYS 76 H 0.04 0.18 0.09 -0.55 8.42 8.18 1mm5A4 LYS 76 HA 0.22 0.10 0.66 -0.75 4.32 4.55 1mm5A4 LYS 76 HB2 0.08 0.09 -0.03 -0.04 1.87 1.97 1mm5A4 LYS 76 HB3 0.05 0.03 0.02 -0.04 1.79 1.86 1mm5A4 LYS 76 HG2 -0.04 0.22 0.03 -0.04 1.46 1.63 1mm5A4 LYS 76 HG3 -0.00 -0.15 0.14 -0.04 1.46 1.41 1mm5A4 LYS 76 HD2 0.05 -0.00 -0.27 -0.04 1.69 1.42 1mm5A4 LYS 76 HD3 0.02 0.04 -0.12 -0.04 1.68 1.57 1mm5A4 LYS 76 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.77 1mm5A4 LYS 76 HE3 -0.10 0.09 -0.07 -0.04 2.99 2.87 1mm5A4 ASP 77 H 0.21 0.24 -0.02 -0.55 8.40 8.28 1mm5A4 ASP 77 HA 0.17 0.14 0.58 -0.75 4.63 4.77 1mm5A4 ASP 77 HB2 0.18 0.35 0.13 -0.04 2.71 3.33 1mm5A4 ASP 77 HB3 0.21 -0.28 0.01 -0.04 2.70 2.60 1mm5A4 SER 78 H 0.18 0.12 0.12 -0.55 8.46 8.33 1mm5A4 SER 78 HA 0.07 0.15 0.38 -0.75 4.49 4.34 1mm5A4 SER 78 HB2 0.06 0.04 0.07 -0.04 3.95 4.09 1mm5A4 SER 78 HB3 0.12 0.00 0.12 -0.04 3.93 4.13 1mm5A4 TRP 79 H 0.36 -0.07 -0.22 -0.55 7.97 7.49 1mm5A4 TRP 79 HA 0.03 0.18 0.60 -0.75 4.62 4.68 1mm5A4 TRP 79 HB2 0.04 -0.03 0.12 -0.04 3.23 3.32 1mm5A4 TRP 79 HB3 0.03 -0.15 0.13 -0.04 3.23 3.20 1mm5A4 TRP 79 HD1 0.02 -0.00 -0.07 -0.04 7.22 7.12 1mm5A4 TRP 79 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 1mm5A4 TRP 79 HE3 0.03 -0.06 -0.04 -0.04 7.59 7.48 1mm5A4 TRP 79 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1mm5A4 TRP 79 HZ3 0.02 -0.00 -0.02 -0.04 7.13 7.10 1mm5A4 TRP 79 HH2 0.01 0.00 -0.01 -0.04 7.19 7.16 1mm5A4 ASN 80 H 0.32 -0.05 0.02 -0.55 8.53 8.27 1mm5A4 ASN 80 HA 0.17 0.16 0.29 -0.75 4.76 4.63 1mm5A4 ASN 80 HB2 0.17 -0.01 0.01 -0.04 2.88 3.00 1mm5A4 ASN 80 HB3 0.15 0.29 0.12 -0.04 2.79 3.31 1mm5A4 ASN 80 HD21 0.16 0.05 -0.07 -0.04 7.03 7.13 1mm5A4 ASN 80 HD22 0.21 -0.02 -0.07 -0.04 7.74 7.82 1mm5A4 LYS 81 H 0.18 -0.02 0.13 -0.55 8.42 8.17 1mm5A4 LYS 81 HA 0.00 0.06 0.46 -0.75 4.32 4.09 1mm5A4 LYS 81 HB2 -0.09 0.12 0.02 -0.04 1.87 1.87 1mm5A4 LYS 81 HB3 -0.04 0.04 0.14 -0.04 1.79 1.89 1mm5A4 LYS 81 HG2 0.04 -0.05 0.14 -0.04 1.46 1.55 1mm5A4 LYS 81 HG3 0.09 -0.08 0.15 -0.04 1.46 1.57 1mm5A4 LYS 81 HD2 -0.07 0.09 0.01 -0.04 1.69 1.68 1mm5A4 LYS 81 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 1mm5A4 LYS 81 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.92 1mm5A4 LYS 81 HE3 0.00 0.09 -0.12 -0.04 2.99 2.91 1mm5A4 TRP 82 H -0.36 0.10 0.28 -0.55 7.97 7.44 1mm5A4 TRP 82 HA 0.11 0.27 0.99 -0.75 4.62 5.24 1mm5A4 TRP 82 HB2 0.09 -0.05 -0.02 -0.04 3.23 3.21 1mm5A4 TRP 82 HB3 0.08 0.03 0.00 -0.04 3.23 3.30 1mm5A4 TRP 82 HD1 0.06 0.12 0.09 -0.04 7.22 7.45 1mm5A4 TRP 82 HE1 0.04 -0.01 0.02 -0.04 10.20 10.21 1mm5A4 TRP 82 HE3 0.05 -0.00 -0.42 -0.04 7.59 7.17 1mm5A4 TRP 82 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 1mm5A4 TRP 82 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.05 1mm5A4 TRP 82 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1mm5A4 GLU 83 H 0.37 0.33 0.29 -0.55 8.60 9.03 1mm5A4 GLU 83 HA 0.02 0.23 1.03 -0.75 4.29 4.82 1mm5A4 GLU 83 HB2 0.06 0.15 0.05 -0.04 2.09 2.31 1mm5A4 GLU 83 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1mm5A4 GLU 83 HG2 0.21 0.03 0.14 -0.04 2.34 2.68 1mm5A4 GLU 83 HG3 0.15 -0.08 0.15 -0.04 2.34 2.52 1mm5A4 PRO 84 HA 0.31 0.30 0.68 -0.51 4.44 5.21 1mm5A4 PRO 84 HB2 0.13 0.00 0.04 -0.04 2.28 2.41 1mm5A4 PRO 84 HB3 0.43 0.04 0.13 -0.04 2.02 2.58 1mm5A4 PRO 84 HG2 0.05 -0.09 0.14 -0.04 2.03 2.10 1mm5A4 PRO 84 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1mm5A4 PRO 84 HD2 -0.01 0.20 0.30 -0.04 3.68 4.13 1mm5A4 PRO 84 HD3 -0.14 0.19 0.18 -0.04 3.65 3.85 1mm5A4 ILE 85 H 0.07 0.48 0.38 -0.55 8.25 8.63 1mm5A4 ILE 85 HA 0.00 0.26 1.00 -0.75 4.18 4.69 1mm5A4 ILE 85 HB -0.00 -0.10 0.06 -0.04 1.89 1.81 1mm5A4 ILE 85 HG12 -0.07 0.03 -0.22 -0.04 1.49 1.19 1mm5A4 ILE 85 HG13 0.07 0.06 -0.63 -0.04 1.21 0.66 1mm5A4 ILE 85 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.60 1mm5A4 ILE 85 HD13 -0.12 -0.03 -0.20 -0.04 0.88 0.50 1mm5A4 ALA 86 H -0.02 0.46 0.29 -0.55 8.40 8.58 1mm5A4 ALA 86 HA -0.08 0.49 1.11 -0.75 4.34 5.11 1mm5A4 ALA 86 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.37 1mm5A4 GLY 87 H -0.12 0.30 0.31 -0.55 8.43 8.37 1mm5A4 GLY 87 HA2 0.01 0.15 1.05 -0.51 4.01 4.71 1mm5A4 GLY 87 HA3 -0.01 0.01 0.09 -0.51 4.01 3.58 1mm5A4 TYR 88 H 0.20 0.36 0.31 -0.55 8.29 8.61 1mm5A4 TYR 88 HA -0.30 0.28 0.70 -0.75 4.56 4.49 1mm5A4 TYR 88 HB2 0.10 0.02 0.17 -0.04 3.06 3.30 1mm5A4 TYR 88 HB3 -1.31 -0.00 -0.08 -0.04 2.98 1.54 1mm5A4 TYR 88 HD2 -0.23 0.00 -0.15 -0.04 7.15 6.73 1mm5A4 TYR 88 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 1mm5A4 GLY 89 H -0.27 0.77 0.42 -0.55 8.43 8.80 1mm5A4 GLY 89 HA2 0.21 0.13 1.12 -0.51 4.01 4.96 1mm5A4 GLY 89 HA3 0.05 0.04 0.37 -0.51 4.01 3.95 1mm5A4 TRP 90 H 0.51 0.36 0.31 -0.55 7.97 8.61 1mm5A4 TRP 90 HA 0.14 0.41 1.19 -0.75 4.62 5.61 1mm5A4 TRP 90 HB2 0.11 -0.06 0.22 -0.04 3.23 3.46 1mm5A4 TRP 90 HB3 0.09 0.01 0.05 -0.04 3.23 3.34 1mm5A4 TRP 90 HD1 0.11 -0.01 -0.07 -0.04 7.22 7.21 1mm5A4 TRP 90 HE1 0.17 -0.03 -0.07 -0.04 10.20 10.22 1mm5A4 TRP 90 HE3 0.12 0.01 -0.03 -0.04 7.59 7.64 1mm5A4 TRP 90 HZ2 -0.18 -0.01 -0.07 -0.04 7.44 7.14 1mm5A4 TRP 90 HZ3 0.12 0.13 0.08 -0.04 7.13 7.42 1mm5A4 TRP 90 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.06 1mm5A4 GLU 91 H 0.19 0.65 0.39 -0.55 8.60 9.28 1mm5A4 GLU 91 HA 0.15 0.29 1.07 -0.75 4.29 5.05 1mm5A4 GLU 91 HB2 -0.02 -0.07 -0.31 -0.04 2.09 1.64 1mm5A4 GLU 91 HB3 0.08 -0.00 -0.34 -0.04 1.99 1.70 1mm5A4 GLU 91 HG2 0.11 0.10 0.03 -0.04 2.34 2.54 1mm5A4 GLU 91 HG3 -0.10 -0.04 -0.25 -0.04 2.34 1.91 1mm5A4 SER 92 H -0.06 0.64 0.32 -0.55 8.46 8.81 1mm5A4 SER 92 HA -0.21 0.17 1.08 -0.75 4.49 4.77 1mm5A4 SER 92 HB2 -0.31 -0.08 0.29 -0.04 3.95 3.80 1mm5A4 SER 92 HB3 -0.72 0.14 0.13 -0.04 3.93 3.44 1mm5A4 THR 93 H -0.65 0.18 0.06 -0.55 8.28 7.33 1mm5A4 THR 93 HA -0.54 0.01 0.42 -0.75 4.39 3.53 1mm5A4 THR 93 HB -1.05 0.02 -0.01 -0.04 4.32 3.25 1mm5A4 THR 93 HG23 -0.55 0.03 -0.17 -0.04 1.22 0.49 1mm5A4 TRP 94 H -0.11 0.25 0.07 -0.55 7.97 7.64 1mm5A4 TRP 94 HA -0.02 0.17 0.98 -0.75 4.62 5.00 1mm5A4 TRP 94 HB2 0.01 0.23 0.28 -0.04 3.23 3.71 1mm5A4 TRP 94 HB3 0.02 -0.07 0.06 -0.04 3.23 3.19 1mm5A4 TRP 94 HD1 0.02 0.02 0.15 -0.04 7.22 7.37 1mm5A4 TRP 94 HE1 0.05 -0.08 0.08 -0.04 10.20 10.20 1mm5A4 TRP 94 HE3 0.02 -0.03 0.12 -0.04 7.59 7.66 1mm5A4 TRP 94 HZ2 0.06 -0.05 0.03 -0.04 7.44 7.44 1mm5A4 TRP 94 HZ3 0.05 -0.01 0.04 -0.04 7.13 7.17 1mm5A4 TRP 94 HH2 0.06 -0.02 0.02 -0.04 7.19 7.22 1mm5A4 ARG 95 H 0.31 0.19 0.15 -0.55 8.46 8.56 1mm5A4 ARG 95 HA 0.14 0.24 1.08 -0.75 4.34 5.04 1mm5A4 ARG 95 HB2 0.10 -0.04 0.01 -0.04 1.90 1.93 1mm5A4 ARG 95 HB3 0.09 0.04 0.15 -0.04 1.80 2.04 1mm5A4 ARG 95 HG2 0.07 0.14 0.14 -0.04 1.67 1.98 1mm5A4 ARG 95 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.63 1mm5A4 ARG 95 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 1mm5A4 ARG 95 HD3 0.03 -0.25 0.08 -0.04 3.22 3.04 1mm5A4 PRO 96 HA 0.04 0.08 0.35 -0.51 4.44 4.39 1mm5A4 PRO 96 HB2 0.02 -0.13 0.04 -0.04 2.28 2.18 1mm5A4 PRO 96 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 1mm5A4 PRO 96 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 1mm5A4 PRO 96 HG3 0.05 0.05 0.07 -0.04 2.03 2.17 1mm5A4 PRO 96 HD2 0.09 0.20 0.26 -0.04 3.68 4.19 1mm5A4 PRO 96 HD3 0.14 0.23 0.17 -0.04 3.65 4.15 1mm5A4 LEU 97 H 0.01 0.11 0.19 -0.55 8.37 8.13 1mm5A4 LEU 97 HA 0.02 0.21 0.55 -0.75 4.35 4.37 1mm5A4 LEU 97 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.72 1mm5A4 LEU 97 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 1mm5A4 LEU 97 HG 0.00 0.03 0.05 -0.04 1.64 1.69 1mm5A4 LEU 97 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1mm5A4 LEU 97 HD23 0.01 0.01 0.06 -0.04 0.89 0.92 1mm5A4 ALA 98 H 0.01 -0.02 -0.10 -0.55 8.40 7.75 1mm5A4 ALA 98 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1mm5A4 ALA 98 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1mm5A4 ASP 99 H 0.03 0.03 -0.72 -0.55 8.40 7.19 1mm5A4 ASP 99 HA 0.03 0.05 0.25 -0.75 4.63 4.20 1mm5A4 ASP 99 HB2 0.02 0.17 -0.31 -0.04 2.71 2.54 1mm5A4 ASP 99 HB3 0.02 -0.06 0.12 -0.04 2.70 2.73 1mm5A4 GLU 100 H 0.02 0.24 0.07 -0.55 8.60 8.38 1mm5A4 GLU 100 HA -0.02 0.19 0.66 -0.75 4.29 4.37 1mm5A4 GLU 100 HB2 0.04 -0.01 -0.34 -0.04 2.09 1.74 1mm5A4 GLU 100 HB3 0.05 -0.10 -0.01 -0.04 1.99 1.89 1mm5A4 GLU 100 HG2 0.05 -0.20 0.16 -0.04 2.34 2.31 1mm5A4 GLU 100 HG3 0.04 0.19 0.08 -0.04 2.34 2.61 1mm5A4 ASN 101 H -0.21 0.13 0.14 -0.55 8.53 8.04 1mm5A4 ASN 101 HA -0.33 0.14 0.40 -0.75 4.76 4.22 1mm5A4 ASN 101 HB2 -1.47 -0.02 0.13 -0.04 2.88 1.48 1mm5A4 ASN 101 HB3 -0.84 -0.12 0.09 -0.04 2.79 1.87 1mm5A4 ASN 101 HD21 -0.27 -0.04 0.07 -0.04 7.03 6.75 1mm5A4 ASN 101 HD22 -0.14 0.04 0.02 -0.04 7.74 7.62 1mm5A4 PHE 102 H -0.17 -0.05 -0.15 -0.55 8.34 7.42 1mm5A4 PHE 102 HA -0.24 0.26 0.71 -0.75 4.62 4.60 1mm5A4 PHE 102 HB2 0.19 -0.11 0.14 -0.04 3.15 3.33 1mm5A4 PHE 102 HB3 0.02 -0.05 0.05 -0.04 3.06 3.05 1mm5A4 PHE 102 HD2 0.14 -0.03 -0.13 -0.04 7.28 7.22 1mm5A4 PHE 102 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 1mm5A4 PHE 102 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1mm5A4 HIS 103 H -0.11 0.34 0.40 -0.55 8.41 8.50 1mm5A4 HIS 103 HA 0.14 0.17 0.91 -0.75 4.63 5.10 1mm5A4 HIS 103 HB2 -0.09 -0.05 0.04 -0.04 3.26 3.13 1mm5A4 HIS 103 HB3 -0.05 0.09 -0.07 -0.04 3.20 3.13 1mm5A4 HIS 103 HD2 -0.17 -0.01 -0.08 -0.04 6.97 6.66 1mm5A4 HIS 103 HE1 -0.19 -0.01 -0.17 -0.04 7.75 7.34 1mm5A4 LEU 104 H 0.20 0.49 0.35 -0.55 8.37 8.86 1mm5A4 LEU 104 HA 0.08 0.37 1.12 -0.75 4.35 5.17 1mm5A4 LEU 104 HB2 0.17 0.03 0.05 -0.04 1.64 1.84 1mm5A4 LEU 104 HB3 0.26 0.00 -0.03 -0.04 1.64 1.83 1mm5A4 LEU 104 HG 0.24 0.00 0.20 -0.04 1.64 2.03 1mm5A4 LEU 104 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 1mm5A4 LEU 104 HD23 0.19 -0.03 -0.08 -0.04 0.89 0.93 1mm5A4 GLY 105 H -0.03 0.70 0.36 -0.55 8.43 8.92 1mm5A4 GLY 105 HA2 0.04 0.22 1.03 -0.51 4.01 4.79 1mm5A4 GLY 105 HA3 -0.25 0.01 0.26 -0.51 4.01 3.52 1mm5A4 LEU 106 H -0.00 0.38 0.35 -0.55 8.37 8.55 1mm5A4 LEU 106 HA 0.08 0.19 1.13 -0.75 4.35 5.00 1mm5A4 LEU 106 HB2 0.24 -0.02 0.04 -0.04 1.64 1.86 1mm5A4 LEU 106 HB3 0.22 0.00 0.05 -0.04 1.64 1.87 1mm5A4 LEU 106 HG 0.20 -0.03 0.01 -0.04 1.64 1.78 1mm5A4 LEU 106 HD13 0.14 0.04 0.09 -0.04 0.93 1.15 1mm5A4 LEU 106 HD23 0.15 0.04 -0.03 -0.04 0.89 1.00 1mm5A4 GLY 107 H 0.10 0.59 0.47 -0.55 8.43 9.05 1mm5A4 GLY 107 HA2 0.32 0.04 0.68 -0.51 4.01 4.54 1mm5A4 GLY 107 HA3 0.19 0.05 0.57 -0.51 4.01 4.31 1mm5A4 PHE 108 H 0.46 0.46 0.39 -0.55 8.34 9.10 1mm5A4 PHE 108 HA 0.09 0.16 1.04 -0.75 4.62 5.16 1mm5A4 PHE 108 HB2 0.15 0.01 0.11 -0.04 3.15 3.38 1mm5A4 PHE 108 HB3 0.11 -0.04 0.02 -0.04 3.06 3.11 1mm5A4 PHE 108 HD2 0.09 -0.08 -0.25 -0.04 7.28 7.01 1mm5A4 PHE 108 HE2 0.09 0.01 -0.03 -0.04 7.38 7.41 1mm5A4 PHE 108 HZ 0.10 0.01 -0.01 -0.04 7.32 7.38 1mm5A4 THR 109 H 0.17 0.22 0.07 -0.55 8.28 8.19 1mm5A4 THR 109 HA 0.18 0.14 0.86 -0.75 4.39 4.82 1mm5A4 THR 109 HB -0.08 0.08 0.12 -0.04 4.32 4.40 1mm5A4 THR 109 HG23 -0.09 0.00 -0.28 -0.04 1.22 0.81 1mm5A4 ALA 110 H 0.28 0.50 0.10 -0.55 8.40 8.73 1mm5A4 ALA 110 HA 0.11 0.30 1.11 -0.75 4.34 5.11 1mm5A4 ALA 110 HB3 0.21 0.01 0.07 -0.04 1.41 1.65 1mm5A4 GLY 111 H 0.05 0.55 0.29 -0.55 8.43 8.77 1mm5A4 GLY 111 HA2 0.06 0.15 0.99 -0.51 4.01 4.70 1mm5A4 GLY 111 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 1mm5A4 VAL 112 H -0.00 0.42 0.20 -0.55 8.24 8.30 1mm5A4 VAL 112 HA -0.00 0.15 0.63 -0.75 4.13 4.15 1mm5A4 VAL 112 HB 0.02 -0.00 -0.01 -0.04 2.12 2.08 1mm5A4 VAL 112 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1mm5A4 VAL 112 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 1mm5A4 THR 113 H -0.02 0.35 0.08 -0.55 8.28 8.14 1mm5A4 THR 113 HA -0.01 0.32 1.03 -0.75 4.39 4.97 1mm5A4 THR 113 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 1mm5A4 THR 113 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1mm5A4 ALA 114 H 0.02 0.46 0.23 -0.55 8.40 8.57 1mm5A4 ALA 114 HA 0.02 0.01 0.53 -0.75 4.34 4.15 1mm5A4 ALA 114 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1mm5A4 ARG 115 H 0.06 0.16 0.12 -0.55 8.46 8.25 1mm5A4 ARG 115 HA 0.02 0.24 0.91 -0.75 4.34 4.76 1mm5A4 ARG 115 HB2 0.03 0.25 -0.12 -0.04 1.90 2.02 1mm5A4 ARG 115 HB3 0.07 -0.31 0.02 -0.04 1.80 1.53 1mm5A4 ARG 115 HG2 0.05 -0.23 0.05 -0.04 1.67 1.51 1mm5A4 ARG 115 HG3 0.02 0.14 0.03 -0.04 1.67 1.83 1mm5A4 ARG 115 HD2 -0.02 0.22 -0.01 -0.04 3.22 3.37 1mm5A4 ARG 115 HD3 0.01 -0.11 0.03 -0.04 3.22 3.10 1mm5A4 ASP 116 H 0.02 0.23 0.03 -0.55 8.40 8.13 1mm5A4 ASP 116 HA 0.19 0.12 0.76 -0.75 4.63 4.96 1mm5A4 ASP 116 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 1mm5A4 ASP 116 HB3 0.10 0.04 0.16 -0.04 2.70 2.95 1mm5A4 ASN 117 H -0.02 -0.11 -0.05 -0.55 8.53 7.79 1mm5A4 ASN 117 HA -0.09 0.23 0.65 -0.75 4.76 4.79 1mm5A4 ASN 117 HB2 -0.03 0.04 -0.22 -0.04 2.88 2.64 1mm5A4 ASN 117 HB3 0.06 -0.08 0.06 -0.04 2.79 2.78 1mm5A4 ASN 117 HD21 -0.10 0.06 0.07 -0.04 7.03 7.02 1mm5A4 ASN 117 HD22 -0.16 -0.00 0.03 -0.04 7.74 7.56 1mm5A4 TRP 118 H 0.17 -0.00 0.12 -0.55 7.97 7.71 1mm5A4 TRP 118 HA -0.10 0.17 0.50 -0.75 4.62 4.44 1mm5A4 TRP 118 HB2 -0.06 0.00 0.14 -0.04 3.23 3.27 1mm5A4 TRP 118 HB3 -0.08 -0.12 0.13 -0.04 3.23 3.12 1mm5A4 TRP 118 HD1 -0.05 0.02 -0.20 -0.04 7.22 6.95 1mm5A4 TRP 118 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 1mm5A4 TRP 118 HE3 -0.05 -0.05 -0.00 -0.04 7.59 7.45 1mm5A4 TRP 118 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.38 1mm5A4 TRP 118 HZ3 -0.03 -0.00 -0.00 -0.04 7.13 7.05 1mm5A4 TRP 118 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.13 1mm5A4 ASN 119 H 0.11 -0.13 0.02 -0.55 8.53 7.99 1mm5A4 ASN 119 HA -0.34 0.13 0.25 -0.75 4.76 4.05 1mm5A4 ASN 119 HB2 0.10 0.09 -0.43 -0.04 2.88 2.59 1mm5A4 ASN 119 HB3 0.11 0.01 0.01 -0.04 2.79 2.87 1mm5A4 ASN 119 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1mm5A4 ASN 119 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.68 1mm5A4 TYR 120 H -0.18 -0.14 0.00 -0.55 8.29 7.42 1mm5A4 TYR 120 HA 0.02 0.24 0.40 -0.75 4.56 4.47 1mm5A4 TYR 120 HB2 0.02 0.21 0.19 -0.04 3.06 3.44 1mm5A4 TYR 120 HB3 0.01 0.00 0.19 -0.04 2.98 3.14 1mm5A4 TYR 120 HD2 0.00 0.19 0.06 -0.04 7.15 7.37 1mm5A4 TYR 120 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 1mm5A4 ILE 121 H 0.09 -0.08 -0.04 -0.55 8.25 7.67 1mm5A4 ILE 121 HA 0.05 0.29 0.96 -0.75 4.18 4.73 1mm5A4 ILE 121 HB -0.05 -0.10 0.15 -0.04 1.89 1.85 1mm5A4 ILE 121 HG12 0.05 0.09 -0.12 -0.04 1.49 1.47 1mm5A4 ILE 121 HG13 0.09 -0.05 -0.72 -0.04 1.21 0.49 1mm5A4 ILE 121 HG23 -0.04 0.03 -0.01 -0.04 0.93 0.87 1mm5A4 ILE 121 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1mm5A4 PRO 122 HA 0.01 0.23 0.42 -0.51 4.44 4.59 1mm5A4 PRO 122 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1mm5A4 PRO 122 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1mm5A4 PRO 122 HG2 0.02 0.04 0.04 -0.04 2.03 2.10 1mm5A4 PRO 122 HG3 0.03 -0.02 0.02 -0.04 2.03 2.02 1mm5A4 PRO 122 HD2 0.03 0.11 0.20 -0.04 3.68 3.99 1mm5A4 PRO 122 HD3 0.07 0.29 -0.13 -0.04 3.65 3.84 1mm5A4 LEU 123 H -0.01 0.18 0.18 -0.55 8.37 8.17 1mm5A4 LEU 123 HA -0.02 0.23 0.87 -0.75 4.35 4.67 1mm5A4 LEU 123 HB2 -0.04 0.05 -0.06 -0.04 1.64 1.55 1mm5A4 LEU 123 HB3 -0.04 -0.09 0.22 -0.04 1.64 1.69 1mm5A4 LEU 123 HG -0.03 0.10 0.00 -0.04 1.64 1.66 1mm5A4 LEU 123 HD13 -0.06 0.03 0.04 -0.04 0.93 0.89 1mm5A4 LEU 123 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.77 1mm5A4 PRO 124 HA 0.01 0.21 0.76 -0.51 4.44 4.91 1mm5A4 PRO 124 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1mm5A4 PRO 124 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1mm5A4 PRO 124 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1mm5A4 PRO 124 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1mm5A4 PRO 124 HD2 -0.01 0.15 0.18 -0.04 3.68 3.96 1mm5A4 PRO 124 HD3 0.00 0.09 -0.05 -0.04 3.65 3.65 1mm5A4 VAL 125 H 0.01 0.44 0.27 -0.55 8.24 8.42 1mm5A4 VAL 125 HA 0.02 0.12 0.76 -0.75 4.13 4.27 1mm5A4 VAL 125 HB -0.03 -0.06 -0.06 -0.04 2.12 1.93 1mm5A4 VAL 125 HG13 0.00 0.02 -0.04 -0.04 0.97 0.92 1mm5A4 VAL 125 HG23 -0.03 0.07 -0.29 -0.04 0.95 0.66 1mm5A4 LEU 126 H 0.05 0.20 0.20 -0.55 8.37 8.26 1mm5A4 LEU 126 HA 0.08 0.39 1.15 -0.75 4.35 5.21 1mm5A4 LEU 126 HB2 0.20 -0.02 -0.02 -0.04 1.64 1.76 1mm5A4 LEU 126 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 1mm5A4 LEU 126 HG 0.09 0.03 0.14 -0.04 1.64 1.86 1mm5A4 LEU 126 HD13 0.14 -0.00 -0.03 -0.04 0.93 1.00 1mm5A4 LEU 126 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1mm5A4 LEU 127 H 0.06 0.41 0.23 -0.55 8.37 8.52 1mm5A4 LEU 127 HA 0.02 0.20 0.82 -0.75 4.35 4.63 1mm5A4 LEU 127 HB2 -0.09 -0.03 -0.01 -0.04 1.64 1.47 1mm5A4 LEU 127 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.54 1mm5A4 LEU 127 HG 0.04 0.14 0.12 -0.04 1.64 1.90 1mm5A4 LEU 127 HD13 -0.02 0.00 -0.37 -0.04 0.93 0.50 1mm5A4 LEU 127 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 1mm5A4 PRO 128 HA -0.87 0.04 0.69 -0.51 4.44 3.78 1mm5A4 PRO 128 HB2 -0.38 0.05 0.06 -0.04 2.28 1.97 1mm5A4 PRO 128 HB3 -1.51 -0.01 0.14 -0.04 2.02 0.60 1mm5A4 PRO 128 HG2 0.04 -0.03 0.20 -0.04 2.03 2.20 1mm5A4 PRO 128 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1mm5A4 PRO 128 HD2 0.01 0.23 0.33 -0.04 3.68 4.21 1mm5A4 PRO 128 HD3 0.01 0.11 0.14 -0.04 3.65 3.86 1mm5A4 LEU 129 H -0.30 0.63 0.49 -0.55 8.37 8.65 1mm5A4 LEU 129 HA -0.26 0.22 0.72 -0.75 4.35 4.28 1mm5A4 LEU 129 HB2 -0.07 -0.07 -0.14 -0.04 1.64 1.32 1mm5A4 LEU 129 HB3 -0.12 0.03 -0.19 -0.04 1.64 1.32 1mm5A4 LEU 129 HG -0.13 -0.02 -0.26 -0.04 1.64 1.19 1mm5A4 LEU 129 HD13 -0.02 -0.01 -0.43 -0.04 0.93 0.43 1mm5A4 LEU 129 HD23 -0.21 0.00 -0.28 -0.04 0.89 0.36 1mm5A4 ALA 130 H -0.09 0.40 0.34 -0.55 8.40 8.49 1mm5A4 ALA 130 HA 0.01 0.07 1.06 -0.75 4.34 4.72 1mm5A4 ALA 130 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1mm5A4 SER 131 H -0.03 0.21 0.04 -0.55 8.46 8.13 1mm5A4 SER 131 HA 0.00 0.18 0.74 -0.75 4.49 4.66 1mm5A4 SER 131 HB2 -0.16 -0.08 0.00 -0.04 3.95 3.67 1mm5A4 SER 131 HB3 -0.17 0.04 -0.14 -0.04 3.93 3.63 1mm5A4 VAL 132 H 0.04 0.67 0.32 -0.55 8.24 8.72 1mm5A4 VAL 132 HA 0.06 0.37 1.07 -0.75 4.13 4.88 1mm5A4 VAL 132 HB 0.11 -0.04 -0.06 -0.04 2.12 2.09 1mm5A4 VAL 132 HG13 0.11 0.06 0.12 -0.04 0.97 1.21 1mm5A4 VAL 132 HG23 0.27 0.00 -0.01 -0.04 0.95 1.17 1mm5A4 GLY 133 H -0.09 0.50 0.37 -0.55 8.43 8.66 1mm5A4 GLY 133 HA2 -0.39 0.02 0.45 -0.51 4.01 3.58 1mm5A4 GLY 133 HA3 -0.15 0.24 0.50 -0.51 4.01 4.08 1mm5A4 TYR 134 H -0.22 0.46 0.16 -0.55 8.29 8.14 1mm5A4 TYR 134 HA -0.49 0.09 0.64 -0.75 4.56 4.05 1mm5A4 TYR 134 HB2 -0.42 0.04 -0.13 -0.04 3.06 2.51 1mm5A4 TYR 134 HB3 -0.22 -0.01 0.11 -0.04 2.98 2.82 1mm5A4 TYR 134 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 1mm5A4 TYR 134 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1mm5A4 GLY 135 H -0.64 0.28 -0.08 -0.55 8.43 7.45 1mm5A4 GLY 135 HA2 -0.27 0.06 0.33 -0.51 4.01 3.62 1mm5A4 GLY 135 HA3 -0.17 0.05 0.44 -0.51 4.01 3.81 1mm5A4 PRO 136 HA -0.10 0.07 0.44 -0.51 4.44 4.34 1mm5A4 PRO 136 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1mm5A4 PRO 136 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 1mm5A4 PRO 136 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1mm5A4 PRO 136 HG3 0.04 0.01 0.10 -0.04 2.03 2.15 1mm5A4 PRO 136 HD2 0.05 0.22 0.35 -0.04 3.68 4.26 1mm5A4 PRO 136 HD3 -0.01 0.06 0.21 -0.04 3.65 3.88 1mm5A4 VAL 137 H -0.14 0.45 -0.24 -0.55 8.24 7.76 1mm5A4 VAL 137 HA -0.75 0.12 0.68 -0.75 4.13 3.43 1mm5A4 VAL 137 HB -0.11 -0.14 0.21 -0.04 2.12 2.04 1mm5A4 VAL 137 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1mm5A4 VAL 137 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1mm5A4 THR 138 H -0.33 0.40 0.25 -0.55 8.28 8.05 1mm5A4 THR 138 HA 0.00 0.08 0.81 -0.75 4.39 4.53 1mm5A4 THR 138 HB -0.05 0.16 0.16 -0.04 4.32 4.54 1mm5A4 THR 138 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1mm5A4 PHE 139 H 0.17 0.46 0.11 -0.55 8.34 8.53 1mm5A4 PHE 139 HA -0.02 0.16 1.05 -0.75 4.62 5.06 1mm5A4 PHE 139 HB2 -0.04 0.19 0.30 -0.04 3.15 3.56 1mm5A4 PHE 139 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.01 1mm5A4 PHE 139 HD2 -0.02 -0.06 -0.23 -0.04 7.28 6.92 1mm5A4 PHE 139 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1mm5A4 PHE 139 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 1mm5A4 GLN 140 H -0.05 0.67 0.36 -0.55 8.47 8.90 1mm5A4 GLN 140 HA 0.06 0.42 1.14 -0.75 4.36 5.22 1mm5A4 GLN 140 HB2 0.08 0.09 0.07 -0.04 2.15 2.35 1mm5A4 GLN 140 HB3 0.11 -0.03 -0.16 -0.04 2.02 1.90 1mm5A4 GLN 140 HG2 0.06 -0.03 -0.33 -0.04 2.40 2.06 1mm5A4 GLN 140 HG3 0.05 -0.04 -0.24 -0.04 2.39 2.12 1mm5A4 GLN 140 HE21 0.34 0.02 -0.22 -0.04 6.97 7.07 1mm5A4 GLN 140 HE22 0.11 -0.01 -0.26 -0.04 7.69 7.49 1mm5A4 MET 141 H 0.01 0.41 0.34 -0.55 8.47 8.69 1mm5A4 MET 141 HA 0.09 0.28 1.15 -0.75 4.52 5.28 1mm5A4 MET 141 HB2 -0.12 -0.05 0.17 -0.04 2.15 2.11 1mm5A4 MET 141 HB3 -0.08 0.03 0.08 -0.04 2.03 2.03 1mm5A4 MET 141 HG2 0.06 -0.02 -0.14 -0.04 2.63 2.49 1mm5A4 MET 141 HG3 0.05 0.07 -0.02 -0.04 2.56 2.62 1mm5A4 MET 141 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 1mm5A4 THR 142 H 0.19 0.71 0.38 -0.55 8.28 9.01 1mm5A4 THR 142 HA -0.16 0.33 1.13 -0.75 4.39 4.93 1mm5A4 THR 142 HB 0.31 -0.09 -0.06 -0.04 4.32 4.44 1mm5A4 THR 142 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1mm5A4 TYR 143 H 0.00 0.48 0.26 -0.55 8.29 8.49 1mm5A4 TYR 143 HA 0.22 0.13 0.98 -0.75 4.56 5.14 1mm5A4 TYR 143 HB2 0.06 0.03 0.11 -0.04 3.06 3.22 1mm5A4 TYR 143 HB3 0.11 -0.05 -0.02 -0.04 2.98 2.97 1mm5A4 TYR 143 HD2 0.24 0.01 -0.06 -0.04 7.15 7.29 1mm5A4 TYR 143 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.75 1mm5A4 ILE 144 H 0.21 0.28 0.19 -0.55 8.25 8.38 1mm5A4 ILE 144 HA 0.15 0.28 0.98 -0.75 4.18 4.84 1mm5A4 ILE 144 HB 0.09 -0.08 0.23 -0.04 1.89 2.10 1mm5A4 ILE 144 HG12 0.32 0.02 -0.15 -0.04 1.49 1.64 1mm5A4 ILE 144 HG13 0.29 -0.07 -0.62 -0.04 1.21 0.76 1mm5A4 ILE 144 HG23 0.13 0.02 -0.10 -0.04 0.93 0.93 1mm5A4 ILE 144 HD13 0.23 -0.05 -0.35 -0.04 0.88 0.67 1mm5A4 PRO 145 HA 0.05 -0.09 0.42 -0.51 4.44 4.31 1mm5A4 PRO 145 HB2 0.06 0.09 -0.02 -0.04 2.28 2.37 1mm5A4 PRO 145 HB3 0.06 0.01 0.04 -0.04 2.02 2.10 1mm5A4 PRO 145 HG2 0.08 0.05 0.15 -0.04 2.03 2.27 1mm5A4 PRO 145 HG3 0.09 0.04 0.07 -0.04 2.03 2.20 1mm5A4 PRO 145 HD2 0.11 0.16 0.24 -0.04 3.68 4.16 1mm5A4 PRO 145 HD3 0.13 0.13 -0.12 -0.04 3.65 3.75 1mm5A4 GLY 146 H 0.05 0.01 0.09 -0.55 8.43 8.04 1mm5A4 GLY 146 HA2 0.06 0.26 0.92 -0.51 4.01 4.74 1mm5A4 GLY 146 HA3 0.06 -0.06 0.36 -0.51 4.01 3.86 1mm5A4 THR 147 H 0.09 -0.04 0.19 -0.55 8.28 7.97 1mm5A4 THR 147 HA 0.04 0.27 0.96 -0.75 4.39 4.91 1mm5A4 THR 147 HB 0.06 0.04 0.01 -0.04 4.32 4.40 1mm5A4 THR 147 HG23 0.18 -0.01 0.09 -0.04 1.22 1.44 1mm5A4 TYR 148 H 0.25 -0.09 0.13 -0.55 8.29 8.02 1mm5A4 TYR 148 HA -0.02 0.11 0.38 -0.75 4.56 4.27 1mm5A4 TYR 148 HB2 -0.05 -0.08 -0.09 -0.04 3.06 2.80 1mm5A4 TYR 148 HB3 -0.05 -0.05 -0.10 -0.04 2.98 2.73 1mm5A4 TYR 148 HD2 -0.04 -0.09 0.05 -0.04 7.15 7.03 1mm5A4 TYR 148 HE2 -0.04 0.01 0.02 -0.04 6.85 6.81 1mm5A4 ASN 149 H 0.02 0.08 0.17 -0.55 8.53 8.25 1mm5A4 ASN 149 HA 0.02 0.27 0.85 -0.75 4.76 5.14 1mm5A4 ASN 149 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.88 1mm5A4 ASN 149 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 1mm5A4 ASN 149 HD21 -0.01 0.10 -0.10 -0.04 7.03 6.98 1mm5A4 ASN 149 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 1mm5A4 ASN 150 H 0.12 0.00 0.08 -0.55 8.53 8.19 1mm5A4 ASN 150 HA 0.01 0.23 0.76 -0.75 4.76 5.00 1mm5A4 ASN 150 HB2 0.09 -0.00 0.12 -0.04 2.88 3.05 1mm5A4 ASN 150 HB3 0.04 0.04 0.20 -0.04 2.79 3.02 1mm5A4 ASN 150 HD21 0.05 -0.01 0.03 -0.04 7.03 7.06 1mm5A4 ASN 150 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 1mm5A4 GLY 151 H 0.03 0.05 -0.76 -0.55 8.43 7.20 1mm5A4 GLY 151 HA2 -0.08 -0.01 0.18 -0.51 4.01 3.59 1mm5A4 GLY 151 HA3 -0.16 0.24 0.56 -0.51 4.01 4.14 1mm5A4 ASN 152 H -0.20 0.14 0.10 -0.55 8.53 8.03 1mm5A4 ASN 152 HA -0.38 0.23 0.91 -0.75 4.76 4.76 1mm5A4 ASN 152 HB2 -0.10 0.08 0.06 -0.04 2.88 2.87 1mm5A4 ASN 152 HB3 -0.05 -0.14 0.03 -0.04 2.79 2.60 1mm5A4 ASN 152 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1mm5A4 ASN 152 HD22 0.04 0.18 -0.02 -0.04 7.74 7.90 1mm5A4 VAL 153 H -0.15 0.20 0.25 -0.55 8.24 7.99 1mm5A4 VAL 153 HA -0.15 0.17 0.96 -0.75 4.13 4.36 1mm5A4 VAL 153 HB 0.01 0.03 0.12 -0.04 2.12 2.23 1mm5A4 VAL 153 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1mm5A4 VAL 153 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 1mm5A4 TYR 154 H 0.00 0.15 0.16 -0.55 8.29 8.05 1mm5A4 TYR 154 HA 0.13 0.25 1.01 -0.75 4.56 5.20 1mm5A4 TYR 154 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 1mm5A4 TYR 154 HB3 0.07 0.06 -0.02 -0.04 2.98 3.05 1mm5A4 TYR 154 HD2 0.11 0.07 -0.01 -0.04 7.15 7.28 1mm5A4 TYR 154 HE2 0.07 0.01 -0.09 -0.04 6.85 6.79 1mm5A4 PHE 155 H 0.33 0.57 0.32 -0.55 8.34 9.01 1mm5A4 PHE 155 HA -0.12 0.15 1.05 -0.75 4.62 4.95 1mm5A4 PHE 155 HB2 0.16 0.00 -0.10 -0.04 3.15 3.18 1mm5A4 PHE 155 HB3 0.36 -0.01 -0.04 -0.04 3.06 3.32 1mm5A4 PHE 155 HD2 -0.34 0.03 0.04 -0.04 7.28 6.97 1mm5A4 PHE 155 HE2 -0.55 -0.00 -0.03 -0.04 7.38 6.76 1mm5A4 PHE 155 HZ -0.21 -0.04 -0.03 -0.04 7.32 7.01 1mm5A4 ALA 156 H -0.14 0.52 0.35 -0.55 8.40 8.59 1mm5A4 ALA 156 HA -0.01 0.27 1.13 -0.75 4.34 4.98 1mm5A4 ALA 156 HB3 -0.17 -0.08 0.07 -0.04 1.41 1.20 1mm5A4 TRP 157 H -0.04 0.52 0.31 -0.55 7.97 8.21 1mm5A4 TRP 157 HA -0.35 0.06 0.90 -0.75 4.62 4.47 1mm5A4 TRP 157 HB2 -0.31 0.01 0.05 -0.04 3.23 2.94 1mm5A4 TRP 157 HB3 -0.82 0.02 -0.12 -0.04 3.23 2.27 1mm5A4 TRP 157 HD1 -0.09 0.12 -0.33 -0.04 7.22 6.88 1mm5A4 TRP 157 HE1 -0.34 -0.05 -0.21 -0.04 10.20 9.56 1mm5A4 TRP 157 HE3 -0.16 -0.03 -0.22 -0.04 7.59 7.14 1mm5A4 TRP 157 HZ2 -1.06 -0.03 -0.09 -0.04 7.44 6.22 1mm5A4 TRP 157 HZ3 -0.03 0.15 -0.06 -0.04 7.13 7.14 1mm5A4 TRP 157 HH2 -0.15 -0.06 -0.07 -0.04 7.19 6.87 1mm5A4 MET 158 H -0.29 0.50 0.28 -0.55 8.47 8.42 1mm5A4 MET 158 HA -0.40 0.15 0.91 -0.75 4.52 4.42 1mm5A4 MET 158 HB2 -0.18 0.12 0.17 -0.04 2.15 2.22 1mm5A4 MET 158 HB3 0.04 0.01 -0.03 -0.04 2.03 2.01 1mm5A4 MET 158 HG2 -0.99 0.02 0.01 -0.04 2.63 1.63 1mm5A4 MET 158 HG3 -0.49 -0.09 -0.02 -0.04 2.56 1.92 1mm5A4 MET 158 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.98 1mm5A4 ARG 159 H -0.06 0.65 0.43 -0.55 8.46 8.93 1mm5A4 ARG 159 HA 0.07 0.36 1.10 -0.75 4.34 5.12 1mm5A4 ARG 159 HB2 -0.01 -0.06 -0.10 -0.04 1.90 1.68 1mm5A4 ARG 159 HB3 0.04 -0.05 0.08 -0.04 1.80 1.83 1mm5A4 ARG 159 HG2 0.23 0.18 0.09 -0.04 1.67 2.13 1mm5A4 ARG 159 HG3 0.42 -0.08 -0.12 -0.04 1.67 1.85 1mm5A4 ARG 159 HD2 0.05 -0.04 -0.23 -0.04 3.22 2.95 1mm5A4 ARG 159 HD3 0.08 -0.03 -0.33 -0.04 3.22 2.90 1mm5A4 PHE 160 H 0.27 0.36 0.28 -0.55 8.34 8.71 1mm5A4 PHE 160 HA 0.06 0.31 0.99 -0.75 4.62 5.22 1mm5A4 PHE 160 HB2 0.06 -0.05 -0.01 -0.04 3.15 3.11 1mm5A4 PHE 160 HB3 0.06 0.03 -0.06 -0.04 3.06 3.05 1mm5A4 PHE 160 HD2 0.02 -0.05 -0.25 -0.04 7.28 6.95 1mm5A4 PHE 160 HE2 0.06 -0.06 -0.07 -0.04 7.38 7.27 1mm5A4 PHE 160 HZ 0.07 -0.05 -0.05 -0.04 7.32 7.25 1mm5A4 GLN 161 H 0.08 0.22 0.21 -0.55 8.47 8.44 1mm5A4 GLN 161 HA 0.11 0.39 0.99 -0.75 4.36 5.10 1mm5A4 GLN 161 HB2 0.04 -0.01 -0.10 -0.04 2.15 2.04 1mm5A4 GLN 161 HB3 -0.10 0.02 -0.06 -0.04 2.02 1.84 1mm5A4 GLN 161 HG2 0.05 -0.05 0.21 -0.04 2.40 2.56 1mm5A4 GLN 161 HG3 0.06 -0.00 -0.04 -0.04 2.39 2.36 1mm5A4 GLN 161 HE21 0.05 -0.02 -0.11 -0.04 6.97 6.85 1mm5A4 GLN 161 HE22 0.01 0.07 -0.12 -0.04 7.69 7.61 1mm5A4 PHE 162 H 0.31 0.58 0.27 -0.55 8.34 8.95 1mm5A4 PHE 162 HA 0.17 0.14 0.97 -0.75 4.62 5.15 1mm5A4 PHE 162 HB2 0.10 0.02 -0.11 -0.04 3.15 3.12 1mm5A4 PHE 162 HB3 0.13 -0.05 0.04 -0.04 3.06 3.13 1mm5A4 PHE 162 HD2 0.09 0.11 -0.18 -0.04 7.28 7.25 1mm5A4 PHE 162 HE2 0.04 0.01 -0.04 -0.04 7.38 7.34 1mm5A4 PHE 162 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 1mm5A4 LEU 163 H 0.26 0.16 0.10 -0.55 8.37 8.35 1mm5A4 LEU 163 HA 0.20 0.11 0.66 -0.75 4.35 4.56 1mm5A4 LEU 163 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 1mm5A4 LEU 163 HB3 -0.26 -0.02 -0.14 -0.04 1.64 1.18 1mm5A4 LEU 163 HG -0.04 0.08 0.08 -0.04 1.64 1.71 1mm5A4 LEU 163 HD13 -0.49 -0.00 0.04 -0.04 0.93 0.44 1mm5A4 LEU 163 HD23 -0.12 0.04 0.15 -0.04 0.89 0.92 1mm5A4 GLU 164 H 0.19 0.21 0.22 -0.55 8.60 8.68 1mm5A4 GLU 164 HA 0.22 0.06 0.38 -0.75 4.29 4.20 1mm5A4 GLU 164 HB2 0.12 0.02 0.17 -0.04 2.09 2.36 1mm5A4 GLU 164 HB3 0.10 0.03 -0.02 -0.04 1.99 2.06 1mm5A4 GLU 164 HG2 0.18 -0.00 0.06 -0.04 2.34 2.54 1mm5A4 GLU 164 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1mm5A4 HIS 165 H 0.24 0.12 -0.23 -0.55 8.41 8.00 1mm5A4 HIS 165 HA 0.12 0.10 0.64 -0.75 4.63 4.73 1mm5A4 HIS 165 HB2 0.05 0.09 0.04 -0.04 3.26 3.40 1mm5A4 HIS 165 HB3 0.05 0.06 -0.16 -0.04 3.20 3.10 1mm5A4 HIS 165 HD2 0.04 0.02 -0.08 -0.04 6.97 6.90 1mm5A4 HIS 165 HE1 -0.04 0.06 0.02 -0.04 7.75 7.74 1mm5A4 HIS 166 H 0.22 0.16 0.15 -0.55 8.41 8.39 1mm5A4 HIS 166 HA -0.28 0.27 0.92 -0.75 4.63 4.78 1mm5A4 HIS 166 HB2 0.14 0.00 0.03 -0.04 3.26 3.39 1mm5A4 HIS 166 HB3 0.04 -0.11 0.03 -0.04 3.20 3.12 1mm5A4 HIS 166 HD2 0.11 0.09 -0.16 -0.04 6.97 6.97 1mm5A4 HIS 166 HE1 -0.05 0.04 0.01 -0.04 7.75 7.70 1mm5A4 HIS 167 H 0.07 0.21 0.08 -0.55 8.41 8.22 1mm5A4 HIS 167 HA 0.05 0.24 0.85 -0.75 4.63 5.02 1mm5A4 HIS 167 HB2 0.04 0.01 0.13 -0.04 3.26 3.40 1mm5A4 HIS 167 HB3 0.02 0.02 0.21 -0.04 3.20 3.40 1mm5A4 HIS 167 HD2 0.03 0.05 -0.09 -0.04 6.97 6.91 1mm5A4 HIS 167 HE1 -0.08 0.03 -0.03 -0.04 7.75 7.63 1mm5A4 HIS 168 H 0.19 0.03 -0.40 -0.55 8.41 7.69 1mm5A4 HIS 168 HA -0.00 0.15 0.43 -0.75 4.63 4.45 1mm5A4 HIS 168 HB2 -0.01 -0.02 -0.35 -0.04 3.26 2.84 1mm5A4 HIS 168 HB3 -0.21 0.00 0.09 -0.04 3.20 3.05 1mm5A4 HIS 168 HD2 -0.13 -0.00 0.07 -0.04 6.97 6.86 1mm5A4 HIS 168 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 1mm5A4 HIS 169 H 0.17 0.09 -0.07 -0.55 8.41 8.05 1mm5A4 HIS 169 HA 0.11 0.17 0.58 -0.75 4.63 4.73 1mm5A4 HIS 169 HB2 0.14 -0.15 -0.11 -0.04 3.26 3.10 1mm5A4 HIS 169 HB3 0.15 0.05 -0.05 -0.04 3.20 3.31 1mm5A4 HIS 169 HD2 -0.11 -0.05 -0.08 -0.04 6.97 6.69 1mm5A4 HIS 169 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 1mm5A4 HIS 170 H 0.30 0.18 0.06 -0.55 8.41 8.40 1mm5A4 HIS 170 HA 0.11 0.24 0.56 -0.75 4.63 4.78 1mm5A4 HIS 170 HB2 0.11 0.00 -0.23 -0.04 3.26 3.11 1mm5A4 HIS 170 HB3 0.12 0.03 0.08 -0.04 3.20 3.38 1mm5A4 HIS 170 HD2 0.07 -0.01 0.05 -0.04 6.97 7.04 1mm5A4 HIS 170 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75