============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 6 1.040 42.521 47.593 0.932 -99.200 -91.000 TRP6 6 1.020 43.414 49.732 1.375 -99.200 -91.000 TYR 14 0.840 51.449 49.547 3.504 -99.200 -91.000 PHE 17 1.000 43.069 53.013 -3.911 -99.200 -91.000 TRP 23 1.040 52.832 63.304 -3.012 -99.200 -91.000 TRP6 23 1.020 52.284 64.659 -1.150 -99.200 -91.000 PHE 29 1.000 40.811 57.695 -4.107 -99.200 -91.000 TYR 33 0.840 39.331 53.143 0.268 -99.200 -91.000 HIS 38 0.900 47.871 60.193 6.479 -99.200 -91.000 PHE 42 1.000 57.261 52.207 0.495 -99.200 -91.000 HIS 43 0.900 58.386 54.177 8.428 -99.200 -91.000 TYR 45 0.840 66.415 44.879 1.272 -99.200 -91.000 TYR 54 0.840 49.653 45.582 -3.780 -99.200 -91.000 TYR 58 0.840 47.441 42.031 -6.727 -99.200 -91.000 HIS 59 0.900 50.497 50.689 -12.146 -99.200 -91.000 TRP 66 1.040 51.723 61.020 -7.292 -99.200 -91.000 TRP6 66 1.020 53.739 62.233 -7.530 -99.200 -91.000 PHE 76 1.000 67.784 68.158 -1.885 -99.200 -91.000 TRP 78 1.040 63.604 64.300 1.017 -99.200 -91.000 TRP6 78 1.020 62.515 64.999 -0.965 -99.200 -91.000 TRP 80 1.040 57.998 58.468 5.614 -99.200 -91.000 TRP6 80 1.020 57.804 57.709 3.378 -99.200 -91.000 TYR 88 0.840 63.623 51.627 3.808 -99.200 -91.000 TRP 91 1.040 66.330 59.431 -1.345 -99.200 -91.000 TRP6 91 1.020 64.339 60.439 -2.129 -99.200 -91.000 HIS 98 0.900 64.795 69.558 -3.474 -99.200 -91.000 TYR 99 0.840 65.397 67.611 -14.329 -99.200 -91.000 PHE 104 1.000 60.186 71.506 -4.548 -99.200 -91.000 TYR 114 0.840 55.992 50.020 -10.231 -99.200 -91.000 TRP 117 1.040 61.356 55.138 -2.190 -99.200 -91.000 TRP6 117 1.020 61.599 55.845 0.055 -99.200 -91.000 PHE 128 1.000 45.719 57.135 -5.619 -99.200 -91.000 PHE 134 1.000 41.181 49.237 5.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1muqE1 ASN 2 HA -0.04 -0.08 0.16 -0.75 4.76 4.05 1muqE1 ASN 2 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 1muqE1 ASN 2 HB3 -0.05 -0.02 -0.07 -0.04 2.79 2.61 1muqE1 ASN 2 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.95 1muqE1 ASN 2 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 1muqE1 CYS 3 H -0.09 0.17 0.05 -0.55 8.50 8.08 1muqE1 CYS 3 HA -0.34 0.18 0.77 -0.75 4.58 4.43 1muqE1 CYS 3 HB2 -0.07 0.04 -0.17 -0.04 2.97 2.73 1muqE1 CYS 3 HB3 -0.21 0.01 -0.05 -0.04 2.97 2.68 1muqE1 PRO 4 HA -0.25 0.05 0.44 -0.51 4.44 4.17 1muqE1 PRO 4 HB2 -0.32 -0.04 -0.02 -0.04 2.28 1.87 1muqE1 PRO 4 HB3 -0.25 0.04 0.06 -0.04 2.02 1.83 1muqE1 PRO 4 HG2 -1.78 0.08 -0.02 -0.04 2.03 0.27 1muqE1 PRO 4 HG3 -1.01 0.07 0.00 -0.04 2.03 1.06 1muqE1 PRO 4 HD2 -1.48 0.08 0.08 -0.04 3.68 2.32 1muqE1 PRO 4 HD3 -1.82 0.16 0.08 -0.04 3.65 2.04 1muqE1 LEU 5 H -0.06 0.11 0.17 -0.55 8.37 8.05 1muqE1 LEU 5 HA -0.02 0.14 0.33 -0.75 4.35 4.04 1muqE1 LEU 5 HB2 0.00 -0.04 0.12 -0.04 1.64 1.67 1muqE1 LEU 5 HB3 0.01 0.03 0.09 -0.04 1.64 1.72 1muqE1 LEU 5 HG -0.02 0.03 0.09 -0.04 1.64 1.70 1muqE1 LEU 5 HD13 -0.05 0.02 0.09 -0.04 0.93 0.95 1muqE1 LEU 5 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 1muqE1 ASP 6 H 0.14 -0.01 -0.58 -0.55 8.40 7.40 1muqE1 ASP 6 HA 0.01 0.24 0.90 -0.75 4.63 5.03 1muqE1 ASP 6 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1muqE1 ASP 6 HB3 0.06 -0.04 -0.04 -0.04 2.70 2.65 1muqE1 TRP 7 H 0.18 0.49 -0.17 -0.55 7.97 7.93 1muqE1 TRP 7 HA -0.19 0.19 0.90 -0.75 4.62 4.77 1muqE1 TRP 7 HB2 -0.19 0.08 -0.04 -0.04 3.23 3.04 1muqE1 TRP 7 HB3 -0.11 -0.06 -0.05 -0.04 3.23 2.96 1muqE1 TRP 7 HD1 -0.11 -0.21 -0.42 -0.04 7.22 6.43 1muqE1 TRP 7 HE1 0.10 -0.02 -0.14 -0.04 10.20 10.10 1muqE1 TRP 7 HE3 0.03 -0.10 -0.70 -0.04 7.59 6.78 1muqE1 TRP 7 HZ2 -0.52 0.01 -0.13 -0.04 7.44 6.76 1muqE1 TRP 7 HZ3 0.01 0.02 -0.35 -0.04 7.13 6.77 1muqE1 TRP 7 HH2 -0.14 -0.01 -0.19 -0.04 7.19 6.81 1muqE1 LEU 8 H -0.12 0.77 0.32 -0.55 8.37 8.79 1muqE1 LEU 8 HA -0.21 0.23 0.83 -0.75 4.35 4.44 1muqE1 LEU 8 HB2 -0.99 0.01 0.02 -0.04 1.64 0.65 1muqE1 LEU 8 HB3 -0.38 -0.09 0.17 -0.04 1.64 1.30 1muqE1 LEU 8 HG -0.15 0.00 -0.47 -0.04 1.64 0.98 1muqE1 LEU 8 HD13 -0.21 0.02 -0.00 -0.04 0.93 0.69 1muqE1 LEU 8 HD23 -0.34 -0.03 -0.13 -0.04 0.89 0.34 1muqE1 PRO 9 HA 0.06 0.20 0.55 -0.51 4.44 4.74 1muqE1 PRO 9 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 1muqE1 PRO 9 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.00 1muqE1 PRO 9 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1muqE1 PRO 9 HG3 -0.02 0.04 -0.06 -0.04 2.03 1.95 1muqE1 PRO 9 HD2 -0.06 0.03 0.24 -0.04 3.68 3.84 1muqE1 PRO 9 HD3 -0.06 0.51 0.35 -0.04 3.65 4.42 1muqE1 MET 10 H 0.13 0.90 0.24 -0.55 8.47 9.19 1muqE1 MET 10 HA 0.00 0.03 0.64 -0.75 4.52 4.44 1muqE1 MET 10 HB2 -0.07 0.09 -0.45 -0.04 2.15 1.68 1muqE1 MET 10 HB3 0.05 -0.01 -0.03 -0.04 2.03 2.00 1muqE1 MET 10 HG2 -0.10 -0.07 -0.16 -0.04 2.63 2.26 1muqE1 MET 10 HG3 -0.09 0.03 0.01 -0.04 2.56 2.46 1muqE1 MET 10 HE3 -0.90 -0.01 -0.06 -0.04 2.10 1.09 1muqE1 ASN 11 H 0.01 0.17 0.06 -0.55 8.53 8.23 1muqE1 ASN 11 HA 0.01 0.04 0.35 -0.75 4.76 4.40 1muqE1 ASN 11 HB2 0.02 0.08 -0.11 -0.04 2.88 2.83 1muqE1 ASN 11 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 1muqE1 ASN 11 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.84 1muqE1 ASN 11 HD22 -0.04 -0.00 -0.11 -0.04 7.74 7.55 1muqE1 GLY 12 H 0.02 0.08 -0.16 -0.55 8.43 7.82 1muqE1 GLY 12 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1muqE1 GLY 12 HA3 0.01 0.11 0.53 -0.51 4.01 4.14 1muqE1 LEU 13 H 0.08 0.55 -0.44 -0.55 8.37 8.01 1muqE1 LEU 13 HA -0.03 0.27 1.07 -0.75 4.35 4.91 1muqE1 LEU 13 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1muqE1 LEU 13 HB3 -0.37 -0.02 0.07 -0.04 1.64 1.28 1muqE1 LEU 13 HG -0.02 -0.01 -0.23 -0.04 1.64 1.34 1muqE1 LEU 13 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1muqE1 LEU 13 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.70 1muqE1 CYS 14 H -0.12 0.57 0.33 -0.55 8.50 8.73 1muqE1 CYS 14 HA 0.19 0.31 0.94 -0.75 4.58 5.27 1muqE1 CYS 14 HB2 0.24 -0.04 0.03 -0.04 2.97 3.16 1muqE1 CYS 14 HB3 0.26 -0.02 -0.09 -0.04 2.97 3.08 1muqE1 TYR 15 H 0.33 0.54 0.32 -0.55 8.29 8.94 1muqE1 TYR 15 HA 0.19 0.38 1.19 -0.75 4.56 5.56 1muqE1 TYR 15 HB2 -0.17 -0.03 0.05 -0.04 3.06 2.88 1muqE1 TYR 15 HB3 -0.06 -0.02 0.05 -0.04 2.98 2.91 1muqE1 TYR 15 HD2 -0.08 0.13 -0.13 -0.04 7.15 7.04 1muqE1 TYR 15 HE2 -0.20 0.05 -0.06 -0.04 6.85 6.60 1muqE1 LYS 16 H -0.10 0.50 0.24 -0.55 8.42 8.51 1muqE1 LYS 16 HA -0.35 0.09 0.66 -0.75 4.32 3.97 1muqE1 LYS 16 HB2 -2.57 0.02 -0.28 -0.04 1.87 -1.00 1muqE1 LYS 16 HB3 -1.58 -0.07 -0.04 -0.04 1.79 0.06 1muqE1 LYS 16 HG2 -1.20 0.15 -0.14 -0.04 1.46 0.22 1muqE1 LYS 16 HG3 -0.86 0.08 0.15 -0.04 1.46 0.79 1muqE1 LYS 16 HD2 -2.01 -0.02 -0.10 -0.04 1.69 -0.49 1muqE1 LYS 16 HD3 -1.21 -0.07 -0.10 -0.04 1.68 0.27 1muqE1 LYS 16 HE2 -0.63 0.02 0.02 -0.04 2.99 2.35 1muqE1 LYS 16 HE3 -0.46 0.16 0.04 -0.04 2.99 2.70 1muqE1 ILE 17 H -0.18 0.18 0.13 -0.55 8.25 7.83 1muqE1 ILE 17 HA -0.21 0.16 0.94 -0.75 4.18 4.32 1muqE1 ILE 17 HB -0.30 0.00 -0.23 -0.04 1.89 1.33 1muqE1 ILE 17 HG12 -0.65 0.02 -0.13 -0.04 1.49 0.69 1muqE1 ILE 17 HG13 -0.60 -0.08 0.03 -0.04 1.21 0.52 1muqE1 ILE 17 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.46 1muqE1 ILE 17 HD13 -0.35 0.02 -0.06 -0.04 0.88 0.45 1muqE1 PHE 18 H -0.42 0.83 0.44 -0.55 8.34 8.65 1muqE1 PHE 18 HA -0.34 0.15 0.89 -0.75 4.62 4.57 1muqE1 PHE 18 HB2 -2.18 0.01 0.17 -0.04 3.15 1.12 1muqE1 PHE 18 HB3 -0.68 -0.09 0.08 -0.04 3.06 2.33 1muqE1 PHE 18 HD2 -0.29 -0.00 -0.02 -0.04 7.28 6.92 1muqE1 PHE 18 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1muqE1 PHE 18 HZ -0.42 0.02 -0.10 -0.04 7.32 6.78 1muqE1 ASN 19 H -0.09 0.18 0.14 -0.55 8.53 8.21 1muqE1 ASN 19 HA 0.03 0.11 0.63 -0.75 4.76 4.78 1muqE1 ASN 19 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 1muqE1 ASN 19 HB3 -0.00 0.11 0.10 -0.04 2.79 2.96 1muqE1 ASN 19 HD21 -0.09 0.16 0.10 -0.04 7.03 7.16 1muqE1 ASN 19 HD22 -0.06 0.00 0.09 -0.04 7.74 7.73 1muqE1 GLN 20 H 0.01 -0.01 -0.16 -0.55 8.47 7.76 1muqE1 GLN 20 HA 0.07 0.03 0.40 -0.75 4.36 4.11 1muqE1 GLN 20 HB2 0.17 -0.01 -0.06 -0.04 2.15 2.20 1muqE1 GLN 20 HB3 0.07 0.06 -0.04 -0.04 2.02 2.07 1muqE1 GLN 20 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 1muqE1 GLN 20 HG3 0.05 -0.10 0.06 -0.04 2.39 2.36 1muqE1 GLN 20 HE21 -0.04 0.05 -0.03 -0.04 6.97 6.91 1muqE1 GLN 20 HE22 0.05 -0.05 0.00 -0.04 7.69 7.66 1muqE1 LEU 21 H 0.09 0.09 0.14 -0.55 8.37 8.14 1muqE1 LEU 21 HA 0.16 0.37 0.55 -0.75 4.35 4.67 1muqE1 LEU 21 HB2 0.08 -0.05 0.11 -0.04 1.64 1.74 1muqE1 LEU 21 HB3 0.09 -0.06 -0.15 -0.04 1.64 1.48 1muqE1 LEU 21 HG 0.07 0.06 -0.02 -0.04 1.64 1.71 1muqE1 LEU 21 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 1muqE1 LEU 21 HD23 0.07 0.03 -0.32 -0.04 0.89 0.63 1muqE1 LYS 22 H 0.26 0.68 0.32 -0.55 8.42 9.12 1muqE1 LYS 22 HA 0.10 0.13 0.75 -0.75 4.32 4.55 1muqE1 LYS 22 HB2 -0.13 0.03 -0.14 -0.04 1.87 1.60 1muqE1 LYS 22 HB3 -0.08 -0.15 0.00 -0.04 1.79 1.52 1muqE1 LYS 22 HG2 -0.01 0.08 -0.26 -0.04 1.46 1.24 1muqE1 LYS 22 HG3 0.06 0.01 -0.68 -0.04 1.46 0.81 1muqE1 LYS 22 HD2 -0.80 -0.01 -0.26 -0.04 1.69 0.59 1muqE1 LYS 22 HD3 -0.19 -0.02 -0.23 -0.04 1.68 1.20 1muqE1 LYS 22 HE2 -0.25 -0.03 -0.16 -0.04 2.99 2.51 1muqE1 LYS 22 HE3 -0.48 0.03 -0.09 -0.04 2.99 2.40 1muqE1 THR 23 H 0.09 0.04 0.14 -0.55 8.28 8.00 1muqE1 THR 23 HA 0.46 0.62 0.65 -0.75 4.39 5.36 1muqE1 THR 23 HB 0.13 0.22 0.27 -0.04 4.32 4.90 1muqE1 THR 23 HG23 0.13 0.06 -0.01 -0.04 1.22 1.37 1muqE1 TRP 24 H -0.21 0.54 0.30 -0.55 7.97 8.06 1muqE1 TRP 24 HA -1.72 0.08 0.39 -0.75 4.62 2.61 1muqE1 TRP 24 HB2 -2.41 0.06 0.20 -0.04 3.23 1.04 1muqE1 TRP 24 HB3 -0.69 -0.08 0.23 -0.04 3.23 2.66 1muqE1 TRP 24 HD1 -0.69 0.02 0.11 -0.04 7.22 6.62 1muqE1 TRP 24 HE1 0.03 0.65 0.27 -0.04 10.20 11.12 1muqE1 TRP 24 HE3 -0.21 -0.05 -0.15 -0.04 7.59 7.14 1muqE1 TRP 24 HZ2 0.07 0.04 -0.18 -0.04 7.44 7.33 1muqE1 TRP 24 HZ3 -0.06 0.03 -0.03 -0.04 7.13 7.03 1muqE1 TRP 24 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 1muqE1 GLU 25 H 0.07 0.17 -0.07 -0.55 8.60 8.22 1muqE1 GLU 25 HA -0.14 0.07 0.36 -0.75 4.29 3.83 1muqE1 GLU 25 HB2 0.15 0.02 0.09 -0.04 2.09 2.32 1muqE1 GLU 25 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1muqE1 GLU 25 HG2 -0.04 0.01 -0.36 -0.04 2.34 1.91 1muqE1 GLU 25 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1muqE1 ASP 26 H -0.12 0.09 -0.30 -0.55 8.40 7.52 1muqE1 ASP 26 HA -0.12 0.08 0.47 -0.75 4.63 4.31 1muqE1 ASP 26 HB2 -0.08 -0.06 0.10 -0.04 2.71 2.63 1muqE1 ASP 26 HB3 -0.08 0.06 0.03 -0.04 2.70 2.68 1muqE1 ALA 27 H -0.41 0.55 -0.27 -0.55 8.40 7.73 1muqE1 ALA 27 HA -1.10 0.06 0.37 -0.75 4.34 2.92 1muqE1 ALA 27 HB3 -0.43 0.03 -0.01 -0.04 1.41 0.96 1muqE1 GLU 28 H -0.68 0.55 -0.08 -0.55 8.60 7.84 1muqE1 GLU 28 HA -0.31 -0.06 0.33 -0.75 4.29 3.50 1muqE1 GLU 28 HB2 -0.89 0.11 0.17 -0.04 2.09 1.44 1muqE1 GLU 28 HB3 -0.33 0.06 0.01 -0.04 1.99 1.70 1muqE1 GLU 28 HG2 -0.88 -0.03 0.05 -0.04 2.34 1.44 1muqE1 GLU 28 HG3 -0.41 0.03 0.04 -0.04 2.34 1.96 1muqE1 MET 29 H -0.24 0.50 -0.09 -0.55 8.47 8.10 1muqE1 MET 29 HA -0.11 0.03 0.37 -0.75 4.52 4.05 1muqE1 MET 29 HB2 -0.10 0.03 0.12 -0.04 2.15 2.16 1muqE1 MET 29 HB3 -0.07 0.00 -0.02 -0.04 2.03 1.90 1muqE1 MET 29 HG2 -0.10 0.15 0.09 -0.04 2.63 2.73 1muqE1 MET 29 HG3 -0.05 -0.03 0.00 -0.04 2.56 2.44 1muqE1 MET 29 HE3 -0.05 0.00 0.00 -0.04 2.10 2.01 1muqE1 PHE 30 H -0.08 0.50 -0.38 -0.55 8.34 7.82 1muqE1 PHE 30 HA -0.10 0.03 0.36 -0.75 4.62 4.16 1muqE1 PHE 30 HB2 -0.23 0.02 0.08 -0.04 3.15 2.97 1muqE1 PHE 30 HB3 -0.47 0.09 0.11 -0.04 3.06 2.74 1muqE1 PHE 30 HD2 -0.05 0.01 -0.23 -0.04 7.28 6.97 1muqE1 PHE 30 HE2 -0.50 -0.01 -0.07 -0.04 7.38 6.75 1muqE1 PHE 30 HZ 0.12 -0.01 -0.04 -0.04 7.32 7.36 1muqE1 CYS 31 H -0.01 0.51 -0.24 -0.55 8.50 8.21 1muqE1 CYS 31 HA 0.10 0.01 0.36 -0.75 4.58 4.30 1muqE1 CYS 31 HB2 -0.02 0.08 -0.02 -0.04 2.97 2.98 1muqE1 CYS 31 HB3 0.05 -0.05 -0.29 -0.04 2.97 2.64 1muqE1 ARG 32 H -0.12 0.65 -0.03 -0.55 8.46 8.41 1muqE1 ARG 32 HA -0.24 0.17 0.47 -0.75 4.34 3.99 1muqE1 ARG 32 HB2 -0.12 0.03 0.10 -0.04 1.90 1.86 1muqE1 ARG 32 HB3 -0.15 -0.08 0.07 -0.04 1.80 1.60 1muqE1 ARG 32 HG2 -0.23 0.05 0.13 -0.04 1.67 1.57 1muqE1 ARG 32 HG3 -0.11 -0.12 -0.16 -0.04 1.67 1.24 1muqE1 ARG 32 HD2 -0.14 -0.02 0.06 -0.04 3.22 3.08 1muqE1 ARG 32 HD3 -0.31 0.04 0.07 -0.04 3.22 2.98 1muqE1 LYS 33 H -0.15 0.45 -0.44 -0.55 8.42 7.73 1muqE1 LYS 33 HA -0.12 0.09 0.67 -0.75 4.32 4.20 1muqE1 LYS 33 HB2 -0.21 0.04 0.03 -0.04 1.87 1.69 1muqE1 LYS 33 HB3 -0.14 -0.08 0.09 -0.04 1.79 1.62 1muqE1 LYS 33 HG2 -0.11 0.27 0.04 -0.04 1.46 1.62 1muqE1 LYS 33 HG3 -0.09 -0.11 -0.03 -0.04 1.46 1.19 1muqE1 LYS 33 HD2 -0.10 0.08 -0.37 -0.04 1.69 1.25 1muqE1 LYS 33 HD3 -0.07 -0.08 -0.09 -0.04 1.68 1.41 1muqE1 LYS 33 HE2 -0.09 0.04 0.01 -0.04 2.99 2.91 1muqE1 LYS 33 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1muqE1 TYR 34 H -0.07 0.39 -0.35 -0.55 8.29 7.70 1muqE1 TYR 34 HA -0.28 -0.02 0.49 -0.75 4.56 4.00 1muqE1 TYR 34 HB2 -0.28 0.04 0.12 -0.04 3.06 2.90 1muqE1 TYR 34 HB3 -0.03 0.10 0.13 -0.04 2.98 3.14 1muqE1 TYR 34 HD2 0.01 0.02 -0.19 -0.04 7.15 6.95 1muqE1 TYR 34 HE2 0.43 -0.04 -0.08 -0.04 6.85 7.13 1muqE1 LYS 35 H -0.00 0.41 -0.12 -0.55 8.42 8.16 1muqE1 LYS 35 HA -0.11 0.07 0.32 -0.75 4.32 3.84 1muqE1 LYS 35 HB2 -0.10 -0.02 0.13 -0.04 1.87 1.83 1muqE1 LYS 35 HB3 0.06 -0.03 -0.39 -0.04 1.79 1.39 1muqE1 LYS 35 HG2 -0.29 -0.13 -0.25 -0.04 1.46 0.75 1muqE1 LYS 35 HG3 -0.25 0.23 -0.51 -0.04 1.46 0.89 1muqE1 LYS 35 HD2 -0.21 -0.04 -0.03 -0.04 1.69 1.37 1muqE1 LYS 35 HD3 -0.82 -0.11 -0.12 -0.04 1.68 0.59 1muqE1 LYS 35 HE2 -0.90 -0.18 0.07 -0.04 2.99 1.94 1muqE1 LYS 35 HE3 -1.02 0.03 -0.04 -0.04 2.99 1.93 1muqE1 PRO 36 HA -0.12 0.05 0.64 -0.51 4.44 4.50 1muqE1 PRO 36 HB2 -0.09 0.01 0.06 -0.04 2.28 2.23 1muqE1 PRO 36 HB3 -0.08 0.00 0.14 -0.04 2.02 2.05 1muqE1 PRO 36 HG2 -0.10 0.05 0.15 -0.04 2.03 2.09 1muqE1 PRO 36 HG3 -0.08 0.01 0.10 -0.04 2.03 2.02 1muqE1 PRO 36 HD2 -0.10 0.10 0.22 -0.04 3.68 3.85 1muqE1 PRO 36 HD3 -0.09 0.12 0.12 -0.04 3.65 3.75 1muqE1 GLY 37 H -0.15 0.13 0.32 -0.55 8.43 8.19 1muqE1 GLY 37 HA2 -0.08 -0.04 0.37 -0.51 4.01 3.75 1muqE1 GLY 37 HA3 -0.14 0.19 0.89 -0.51 4.01 4.44 1muqE1 CYS 38 H -0.21 0.25 0.20 -0.55 8.50 8.20 1muqE1 CYS 38 HA -0.10 0.36 1.21 -0.75 4.58 5.29 1muqE1 CYS 38 HB2 -0.08 0.35 -0.11 -0.04 2.97 3.09 1muqE1 CYS 38 HB3 0.02 -0.14 -0.05 -0.04 2.97 2.76 1muqE1 HIS 39 H 0.05 0.63 0.39 -0.55 8.41 8.94 1muqE1 HIS 39 HA -0.01 0.11 0.63 -0.75 4.63 4.61 1muqE1 HIS 39 HB2 0.02 0.02 -0.07 -0.04 3.26 3.19 1muqE1 HIS 39 HB3 0.05 -0.15 0.09 -0.04 3.20 3.16 1muqE1 HIS 39 HD2 -0.02 0.05 -0.32 -0.04 6.97 6.64 1muqE1 HIS 39 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 1muqE1 LEU 40 H 0.12 0.05 0.15 -0.55 8.37 8.14 1muqE1 LEU 40 HA 0.17 0.25 0.56 -0.75 4.35 4.57 1muqE1 LEU 40 HB2 0.10 -0.10 0.00 -0.04 1.64 1.60 1muqE1 LEU 40 HB3 0.21 -0.12 -0.28 -0.04 1.64 1.41 1muqE1 LEU 40 HG -0.21 -0.02 -0.19 -0.04 1.64 1.18 1muqE1 LEU 40 HD13 -0.85 0.03 -0.12 -0.04 0.93 -0.05 1muqE1 LEU 40 HD23 0.15 0.03 -0.26 -0.04 0.89 0.76 1muqE1 ALA 41 H 0.20 0.61 0.27 -0.55 8.40 8.93 1muqE1 ALA 41 HA 0.04 0.10 0.31 -0.75 4.34 4.03 1muqE1 ALA 41 HB3 0.12 0.04 -0.05 -0.04 1.41 1.47 1muqE1 SER 42 H -0.24 0.28 0.19 -0.55 8.46 8.15 1muqE1 SER 42 HA -2.20 0.06 0.74 -0.75 4.49 2.33 1muqE1 SER 42 HB2 -2.21 0.04 0.01 -0.04 3.95 1.74 1muqE1 SER 42 HB3 -0.50 -0.06 -0.03 -0.04 3.93 3.30 1muqE1 PHE 43 H -1.30 0.22 0.10 -0.55 8.34 6.80 1muqE1 PHE 43 HA -0.26 0.17 0.84 -0.75 4.62 4.61 1muqE1 PHE 43 HB2 0.71 0.02 -0.05 -0.04 3.15 3.79 1muqE1 PHE 43 HB3 0.29 -0.04 -0.09 -0.04 3.06 3.17 1muqE1 PHE 43 HD2 -0.07 -0.11 -0.34 -0.04 7.28 6.72 1muqE1 PHE 43 HE2 0.02 0.04 -0.18 -0.04 7.38 7.23 1muqE1 PHE 43 HZ 0.05 0.04 -0.14 -0.04 7.32 7.23 1muqE1 HIS 44 H -0.12 0.02 0.14 -0.55 8.41 7.90 1muqE1 HIS 44 HA 0.17 0.21 0.82 -0.75 4.63 5.07 1muqE1 HIS 44 HB2 -0.05 0.01 -0.06 -0.04 3.26 3.12 1muqE1 HIS 44 HB3 0.03 0.03 0.08 -0.04 3.20 3.29 1muqE1 HIS 44 HD2 -0.14 0.06 -0.27 -0.04 6.97 6.58 1muqE1 HIS 44 HE1 0.12 0.24 -0.12 -0.04 7.75 7.95 1muqE1 ARG 45 H -0.41 0.05 0.15 -0.55 8.46 7.71 1muqE1 ARG 45 HA -0.39 0.25 0.58 -0.75 4.34 4.02 1muqE1 ARG 45 HB2 -0.04 -0.16 0.08 -0.04 1.90 1.73 1muqE1 ARG 45 HB3 -0.04 0.23 0.09 -0.04 1.80 2.04 1muqE1 ARG 45 HG2 -0.09 -0.17 -0.10 -0.04 1.67 1.27 1muqE1 ARG 45 HG3 -0.06 -0.07 -0.04 -0.04 1.67 1.45 1muqE1 ARG 45 HD2 0.00 0.13 -0.16 -0.04 3.22 3.16 1muqE1 ARG 45 HD3 -0.00 0.07 -0.09 -0.04 3.22 3.15 1muqE1 TYR 46 H 0.09 0.26 0.15 -0.55 8.29 8.24 1muqE1 TYR 46 HA 0.17 0.13 0.41 -0.75 4.56 4.51 1muqE1 TYR 46 HB2 0.10 0.07 0.15 -0.04 3.06 3.34 1muqE1 TYR 46 HB3 0.03 -0.03 0.14 -0.04 2.98 3.08 1muqE1 TYR 46 HD2 0.07 -0.01 -0.02 -0.04 7.15 7.15 1muqE1 TYR 46 HE2 0.02 0.04 -0.02 -0.04 6.85 6.84 1muqE1 GLY 47 H 0.07 0.11 -0.10 -0.55 8.43 7.97 1muqE1 GLY 47 HA2 -0.06 0.11 0.34 -0.51 4.01 3.89 1muqE1 GLY 47 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 1muqE1 GLU 48 H -0.07 0.09 -0.37 -0.55 8.60 7.70 1muqE1 GLU 48 HA -0.11 0.11 0.43 -0.75 4.29 3.96 1muqE1 GLU 48 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 1muqE1 GLU 48 HB3 -0.27 0.09 0.04 -0.04 1.99 1.81 1muqE1 GLU 48 HG2 -0.13 0.08 -0.05 -0.04 2.34 2.20 1muqE1 GLU 48 HG3 -0.09 -0.11 -0.00 -0.04 2.34 2.10 1muqE1 SER 49 H 0.07 0.34 -0.16 -0.55 8.46 8.17 1muqE1 SER 49 HA 0.41 0.05 0.43 -0.75 4.49 4.64 1muqE1 SER 49 HB2 0.06 0.12 0.20 -0.04 3.95 4.28 1muqE1 SER 49 HB3 0.07 0.09 0.04 -0.04 3.93 4.09 1muqE1 LEU 50 H -0.13 0.39 -0.09 -0.55 8.37 8.00 1muqE1 LEU 50 HA -0.05 0.09 0.42 -0.75 4.35 4.05 1muqE1 LEU 50 HB2 -0.14 0.03 0.13 -0.04 1.64 1.62 1muqE1 LEU 50 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 1muqE1 LEU 50 HG -0.65 0.07 0.03 -0.04 1.64 1.05 1muqE1 LEU 50 HD13 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1muqE1 LEU 50 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 1muqE1 GLU 51 H -0.04 0.59 -0.06 -0.55 8.60 8.55 1muqE1 GLU 51 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1muqE1 GLU 51 HB2 -0.05 0.02 0.12 -0.04 2.09 2.14 1muqE1 GLU 51 HB3 -0.08 -0.01 0.15 -0.04 1.99 2.01 1muqE1 GLU 51 HG2 -0.11 -0.00 -0.07 -0.04 2.34 2.12 1muqE1 GLU 51 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.09 1muqE1 ILE 52 H 0.02 0.70 -0.12 -0.55 8.25 8.30 1muqE1 ILE 52 HA 0.08 0.00 0.42 -0.75 4.18 3.92 1muqE1 ILE 52 HB 0.35 0.10 0.16 -0.04 1.89 2.45 1muqE1 ILE 52 HG12 -0.27 0.16 0.09 -0.04 1.49 1.43 1muqE1 ILE 52 HG13 -0.54 -0.08 -0.06 -0.04 1.21 0.50 1muqE1 ILE 52 HG23 0.27 -0.02 -0.18 -0.04 0.93 0.97 1muqE1 ILE 52 HD13 -0.43 -0.02 -0.08 -0.04 0.88 0.32 1muqE1 ALA 53 H 0.13 0.68 -0.09 -0.55 8.40 8.57 1muqE1 ALA 53 HA 0.17 -0.01 0.35 -0.75 4.34 4.10 1muqE1 ALA 53 HB3 0.10 0.09 0.02 -0.04 1.41 1.58 1muqE1 GLU 54 H 0.07 0.54 -0.26 -0.55 8.60 8.41 1muqE1 GLU 54 HA 0.07 0.03 0.48 -0.75 4.29 4.12 1muqE1 GLU 54 HB2 0.04 -0.00 0.10 -0.04 2.09 2.19 1muqE1 GLU 54 HB3 0.06 0.09 0.13 -0.04 1.99 2.23 1muqE1 GLU 54 HG2 0.09 0.00 -0.22 -0.04 2.34 2.17 1muqE1 GLU 54 HG3 0.05 -0.03 0.04 -0.04 2.34 2.35 1muqE1 TYR 55 H 0.17 0.56 -0.12 -0.55 8.29 8.35 1muqE1 TYR 55 HA 0.09 0.01 0.45 -0.75 4.56 4.35 1muqE1 TYR 55 HB2 -0.06 -0.01 0.10 -0.04 3.06 3.05 1muqE1 TYR 55 HB3 -0.06 0.11 0.24 -0.04 2.98 3.22 1muqE1 TYR 55 HD2 -0.21 0.01 -0.02 -0.04 7.15 6.89 1muqE1 TYR 55 HE2 -0.70 -0.03 -0.10 -0.04 6.85 5.99 1muqE1 ILE 56 H -0.06 0.76 -0.12 -0.55 8.25 8.28 1muqE1 ILE 56 HA -0.55 -0.05 0.37 -0.75 4.18 3.20 1muqE1 ILE 56 HB -0.35 0.17 0.02 -0.04 1.89 1.68 1muqE1 ILE 56 HG12 -0.36 -0.10 -0.08 -0.04 1.49 0.90 1muqE1 ILE 56 HG13 -0.11 0.22 -0.01 -0.04 1.21 1.27 1muqE1 ILE 56 HG23 -1.10 -0.03 -0.18 -0.04 0.93 -0.42 1muqE1 ILE 56 HD13 -0.11 -0.02 -0.13 -0.04 0.88 0.58 1muqE1 SER 57 H 0.01 0.51 -0.20 -0.55 8.46 8.24 1muqE1 SER 57 HA 0.14 -0.01 0.39 -0.75 4.49 4.26 1muqE1 SER 57 HB2 0.07 0.09 0.16 -0.04 3.95 4.22 1muqE1 SER 57 HB3 0.07 -0.08 0.04 -0.04 3.93 3.93 1muqE1 ASP 58 H 0.01 0.37 -0.34 -0.55 8.40 7.90 1muqE1 ASP 58 HA -0.08 0.10 0.62 -0.75 4.63 4.52 1muqE1 ASP 58 HB2 0.12 0.07 0.10 -0.04 2.71 2.96 1muqE1 ASP 58 HB3 -0.20 -0.07 0.03 -0.04 2.70 2.42 1muqE1 TYR 59 H -0.03 0.47 0.02 -0.55 8.29 8.19 1muqE1 TYR 59 HA -0.13 0.21 0.95 -0.75 4.56 4.84 1muqE1 TYR 59 HB2 -0.61 0.05 0.05 -0.04 3.06 2.51 1muqE1 TYR 59 HB3 -0.23 -0.07 0.10 -0.04 2.98 2.74 1muqE1 TYR 59 HD2 -0.03 0.10 0.06 -0.04 7.15 7.23 1muqE1 TYR 59 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.83 1muqE1 HIS 60 H -0.08 0.54 -0.11 -0.55 8.41 8.22 1muqE1 HIS 60 HA -0.20 -0.04 0.47 -0.75 4.63 4.10 1muqE1 HIS 60 HB2 -0.37 -0.08 0.03 -0.04 3.26 2.80 1muqE1 HIS 60 HB3 -0.21 0.22 0.11 -0.04 3.20 3.28 1muqE1 HIS 60 HD2 0.09 0.10 -0.32 -0.04 6.97 6.80 1muqE1 HIS 60 HE1 -0.05 0.04 -0.14 -0.04 7.75 7.56 1muqE1 LYS 61 H -0.13 0.17 0.15 -0.55 8.42 8.05 1muqE1 LYS 61 HA -0.20 0.14 0.49 -0.75 4.32 3.99 1muqE1 LYS 61 HB2 -0.11 -0.09 0.24 -0.04 1.87 1.87 1muqE1 LYS 61 HB3 -0.11 -0.03 0.16 -0.04 1.79 1.78 1muqE1 LYS 61 HG2 -0.10 0.03 0.01 -0.04 1.46 1.36 1muqE1 LYS 61 HG3 -0.09 0.22 0.10 -0.04 1.46 1.64 1muqE1 LYS 61 HD2 -0.05 -0.07 0.08 -0.04 1.69 1.60 1muqE1 LYS 61 HD3 -0.05 -0.04 0.05 -0.04 1.68 1.60 1muqE1 LYS 61 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 1muqE1 LYS 61 HE3 -0.04 0.08 0.06 -0.04 2.99 3.06 1muqE1 GLY 62 H -0.56 0.79 -0.04 -0.55 8.43 8.07 1muqE1 GLY 62 HA2 -0.22 0.05 0.33 -0.51 4.01 3.66 1muqE1 GLY 62 HA3 -0.49 -0.06 0.38 -0.51 4.01 3.33 1muqE1 GLN 63 H 0.09 -0.16 0.23 -0.55 8.47 8.08 1muqE1 GLN 63 HA 0.16 0.20 0.62 -0.75 4.36 4.59 1muqE1 GLN 63 HB2 0.00 0.12 -0.18 -0.04 2.15 2.05 1muqE1 GLN 63 HB3 0.02 -0.05 -0.04 -0.04 2.02 1.91 1muqE1 GLN 63 HG2 0.03 -0.07 0.11 -0.04 2.40 2.43 1muqE1 GLN 63 HG3 0.02 0.05 0.10 -0.04 2.39 2.52 1muqE1 GLN 63 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1muqE1 GLN 63 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 1muqE1 GLU 64 H 0.39 -0.15 0.17 -0.55 8.60 8.46 1muqE1 GLU 64 HA 0.06 0.09 0.56 -0.75 4.29 4.25 1muqE1 GLU 64 HB2 0.15 0.02 0.12 -0.04 2.09 2.34 1muqE1 GLU 64 HB3 -0.00 0.04 0.24 -0.04 1.99 2.23 1muqE1 GLU 64 HG2 0.03 0.10 0.06 -0.04 2.34 2.50 1muqE1 GLU 64 HG3 0.03 0.01 0.08 -0.04 2.34 2.41 1muqE1 ASN 65 H -0.06 0.09 0.22 -0.55 8.53 8.23 1muqE1 ASN 65 HA 0.09 0.15 0.71 -0.75 4.76 4.95 1muqE1 ASN 65 HB2 -0.21 -0.02 0.03 -0.04 2.88 2.64 1muqE1 ASN 65 HB3 -0.10 0.10 0.01 -0.04 2.79 2.77 1muqE1 ASN 65 HD21 -0.07 -0.01 0.01 -0.04 7.03 6.93 1muqE1 ASN 65 HD22 -0.12 0.03 -0.02 -0.04 7.74 7.59 1muqE1 VAL 66 H 0.06 0.41 0.25 -0.55 8.24 8.41 1muqE1 VAL 66 HA -0.07 0.39 1.03 -0.75 4.13 4.72 1muqE1 VAL 66 HB 0.05 -0.09 0.08 -0.04 2.12 2.11 1muqE1 VAL 66 HG13 0.04 0.07 -0.27 -0.04 0.97 0.77 1muqE1 VAL 66 HG23 -0.34 0.02 -0.27 -0.04 0.95 0.31 1muqE1 TRP 67 H 0.21 0.78 0.35 -0.55 7.97 8.76 1muqE1 TRP 67 HA 0.25 0.10 0.60 -0.75 4.62 4.82 1muqE1 TRP 67 HB2 0.19 -0.01 0.16 -0.04 3.23 3.52 1muqE1 TRP 67 HB3 0.17 0.02 0.08 -0.04 3.23 3.46 1muqE1 TRP 67 HD1 0.09 0.06 -0.24 -0.04 7.22 7.09 1muqE1 TRP 67 HE1 0.13 0.41 0.08 -0.04 10.20 10.78 1muqE1 TRP 67 HE3 0.39 0.34 -0.14 -0.04 7.59 8.14 1muqE1 TRP 67 HZ2 0.17 0.24 -0.02 -0.04 7.44 7.80 1muqE1 TRP 67 HZ3 0.14 0.04 -0.49 -0.04 7.13 6.78 1muqE1 TRP 67 HH2 0.13 0.12 -0.36 -0.04 7.19 7.04 1muqE1 ILE 68 H 0.66 0.59 0.44 -0.55 8.25 9.39 1muqE1 ILE 68 HA 0.35 0.13 0.71 -0.75 4.18 4.61 1muqE1 ILE 68 HB 0.42 0.12 0.09 -0.04 1.89 2.49 1muqE1 ILE 68 HG12 0.02 0.06 -0.33 -0.04 1.49 1.20 1muqE1 ILE 68 HG13 0.13 -0.23 -0.18 -0.04 1.21 0.89 1muqE1 ILE 68 HG23 0.22 0.02 -0.25 -0.04 0.93 0.88 1muqE1 ILE 68 HD13 -0.95 -0.01 -0.20 -0.04 0.88 -0.32 1muqE1 GLY 69 H 0.47 0.83 0.01 -0.55 8.43 9.19 1muqE1 GLY 69 HA2 0.50 0.04 0.37 -0.51 4.01 4.41 1muqE1 GLY 69 HA3 0.54 0.06 0.29 -0.51 4.01 4.39 1muqE1 LEU 70 H 0.37 0.12 -0.47 -0.55 8.37 7.84 1muqE1 LEU 70 HA -0.18 0.27 0.75 -0.75 4.35 4.43 1muqE1 LEU 70 HB2 -1.39 -0.01 -0.03 -0.04 1.64 0.17 1muqE1 LEU 70 HB3 -0.40 -0.08 0.01 -0.04 1.64 1.13 1muqE1 LEU 70 HG 0.02 -0.03 -0.22 -0.04 1.64 1.36 1muqE1 LEU 70 HD13 -1.26 0.06 -0.35 -0.04 0.93 -0.65 1muqE1 LEU 70 HD23 -0.67 -0.00 -0.13 -0.04 0.89 0.04 1muqE1 ARG 71 H 0.07 0.58 0.40 -0.55 8.46 8.96 1muqE1 ARG 71 HA 0.01 0.17 0.89 -0.75 4.34 4.65 1muqE1 ARG 71 HB2 -1.26 -0.01 0.16 -0.04 1.90 0.74 1muqE1 ARG 71 HB3 -0.48 0.04 -0.15 -0.04 1.80 1.17 1muqE1 ARG 71 HG2 -0.20 -0.15 -0.53 -0.04 1.67 0.75 1muqE1 ARG 71 HG3 -0.45 0.00 -0.10 -0.04 1.67 1.08 1muqE1 ARG 71 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1muqE1 ARG 71 HD3 0.07 0.00 -0.03 -0.04 3.22 3.21 1muqE1 ASP 72 H -0.07 0.79 0.28 -0.55 8.40 8.86 1muqE1 ASP 72 HA -0.43 0.25 0.81 -0.75 4.63 4.51 1muqE1 ASP 72 HB2 -2.04 0.02 -0.03 -0.04 2.71 0.62 1muqE1 ASP 72 HB3 -0.42 0.08 0.26 -0.04 2.70 2.59 1muqE1 LYS 73 H -0.17 0.34 -0.01 -0.55 8.42 8.02 1muqE1 LYS 73 HA -0.20 0.07 0.36 -0.75 4.32 3.80 1muqE1 LYS 73 HB2 -0.07 0.04 0.12 -0.04 1.87 1.91 1muqE1 LYS 73 HB3 -0.10 -0.00 0.12 -0.04 1.79 1.76 1muqE1 LYS 73 HG2 -0.09 0.03 -0.11 -0.04 1.46 1.25 1muqE1 LYS 73 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 1muqE1 LYS 73 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1muqE1 LYS 73 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1muqE1 LYS 73 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1muqE1 LYS 73 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1muqE1 LYS 74 H -0.23 0.11 -0.14 -0.55 8.42 7.61 1muqE1 LYS 74 HA -0.21 0.24 0.64 -0.75 4.32 4.23 1muqE1 LYS 74 HB2 -0.16 -0.05 0.05 -0.04 1.87 1.67 1muqE1 LYS 74 HB3 -0.15 0.05 0.09 -0.04 1.79 1.74 1muqE1 LYS 74 HG2 -0.11 0.06 0.00 -0.04 1.46 1.38 1muqE1 LYS 74 HG3 -0.10 -0.05 -0.06 -0.04 1.46 1.21 1muqE1 LYS 74 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 1muqE1 LYS 74 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.60 1muqE1 LYS 74 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1muqE1 LYS 74 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1muqE1 LYS 75 H -0.47 0.45 -0.58 -0.55 8.42 7.26 1muqE1 LYS 75 HA -0.72 -0.04 0.28 -0.75 4.32 3.09 1muqE1 LYS 75 HB2 -0.52 0.15 -0.12 -0.04 1.87 1.34 1muqE1 LYS 75 HB3 -0.94 -0.03 0.16 -0.04 1.79 0.93 1muqE1 LYS 75 HG2 -2.01 -0.05 0.00 -0.04 1.46 -0.63 1muqE1 LYS 75 HG3 -0.71 0.14 -0.17 -0.04 1.46 0.68 1muqE1 LYS 75 HD2 -0.50 0.02 -0.05 -0.04 1.69 1.12 1muqE1 LYS 75 HD3 -1.01 0.00 -0.02 -0.04 1.68 0.60 1muqE1 LYS 75 HE2 -0.75 -0.07 -0.02 -0.04 2.99 2.11 1muqE1 LYS 75 HE3 -0.40 0.05 -0.00 -0.04 2.99 2.59 1muqE1 ASP 76 H -0.32 -0.11 -0.44 -0.55 8.40 6.99 1muqE1 ASP 76 HA -0.10 0.24 0.75 -0.75 4.63 4.76 1muqE1 ASP 76 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1muqE1 ASP 76 HB3 -0.11 0.17 -0.15 -0.04 2.70 2.58 1muqE1 PHE 77 H -0.43 0.08 -0.14 -0.55 8.34 7.30 1muqE1 PHE 77 HA -0.70 -0.05 0.22 -0.75 4.62 3.33 1muqE1 PHE 77 HB2 -0.06 0.29 -0.03 -0.04 3.15 3.31 1muqE1 PHE 77 HB3 0.07 -0.01 0.19 -0.04 3.06 3.27 1muqE1 PHE 77 HD2 0.11 0.01 -0.16 -0.04 7.28 7.20 1muqE1 PHE 77 HE2 -0.21 -0.08 -0.25 -0.04 7.38 6.80 1muqE1 PHE 77 HZ -0.23 0.05 -0.30 -0.04 7.32 6.80 1muqE1 SER 78 H -0.50 -0.08 -0.32 -0.55 8.46 7.02 1muqE1 SER 78 HA -0.04 0.26 0.76 -0.75 4.49 4.71 1muqE1 SER 78 HB2 -0.06 0.07 0.04 -0.04 3.95 3.96 1muqE1 SER 78 HB3 -0.07 0.15 -0.11 -0.04 3.93 3.86 1muqE1 TRP 79 H 0.05 0.23 -0.18 -0.55 7.97 7.52 1muqE1 TRP 79 HA -0.00 0.14 0.49 -0.75 4.62 4.50 1muqE1 TRP 79 HB2 0.04 0.05 -0.01 -0.04 3.23 3.26 1muqE1 TRP 79 HB3 -0.07 -0.03 -0.12 -0.04 3.23 2.97 1muqE1 TRP 79 HD1 0.29 0.13 -0.09 -0.04 7.22 7.51 1muqE1 TRP 79 HE1 0.27 0.11 -0.06 -0.04 10.20 10.48 1muqE1 TRP 79 HE3 0.07 0.01 -0.46 -0.04 7.59 7.17 1muqE1 TRP 79 HZ2 0.06 0.03 -0.08 -0.04 7.44 7.40 1muqE1 TRP 79 HZ3 0.12 0.03 -0.40 -0.04 7.13 6.84 1muqE1 TRP 79 HH2 0.22 0.03 -0.08 -0.04 7.19 7.32 1muqE1 GLU 80 H 0.07 0.58 0.46 -0.55 8.60 9.15 1muqE1 GLU 80 HA 0.05 0.16 0.92 -0.75 4.29 4.67 1muqE1 GLU 80 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 1muqE1 GLU 80 HB3 0.10 0.10 0.06 -0.04 1.99 2.21 1muqE1 GLU 80 HG2 0.05 0.06 -0.13 -0.04 2.34 2.28 1muqE1 GLU 80 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.24 1muqE1 TRP 81 H 0.27 0.25 0.13 -0.55 7.97 8.08 1muqE1 TRP 81 HA 0.18 0.22 0.56 -0.75 4.62 4.82 1muqE1 TRP 81 HB2 0.15 0.16 0.05 -0.04 3.23 3.55 1muqE1 TRP 81 HB3 0.12 -0.13 -0.02 -0.04 3.23 3.17 1muqE1 TRP 81 HD1 0.27 0.19 -0.52 -0.04 7.22 7.12 1muqE1 TRP 81 HE1 0.19 0.07 0.06 -0.04 10.20 10.48 1muqE1 TRP 81 HE3 0.13 -0.01 -0.36 -0.04 7.59 7.31 1muqE1 TRP 81 HZ2 0.30 0.23 0.07 -0.04 7.44 8.00 1muqE1 TRP 81 HZ3 -0.08 -0.04 -0.02 -0.04 7.13 6.95 1muqE1 TRP 81 HH2 -0.94 0.04 -0.07 -0.04 7.19 6.18 1muqE1 THR 82 H 0.48 0.43 0.34 -0.55 8.28 8.97 1muqE1 THR 82 HA 0.20 0.12 0.51 -0.75 4.39 4.46 1muqE1 THR 82 HB 0.20 0.03 0.14 -0.04 4.32 4.64 1muqE1 THR 82 HG23 0.44 0.07 0.12 -0.04 1.22 1.80 1muqE1 ASP 83 H 0.10 0.04 -0.20 -0.55 8.40 7.79 1muqE1 ASP 83 HA -0.96 0.22 0.57 -0.75 4.63 3.71 1muqE1 ASP 83 HB2 -0.10 0.10 0.08 -0.04 2.71 2.75 1muqE1 ASP 83 HB3 -0.10 0.05 0.01 -0.04 2.70 2.62 1muqE1 ARG 84 H 0.09 0.28 -0.85 -0.55 8.46 7.44 1muqE1 ARG 84 HA 0.14 0.09 0.26 -0.75 4.34 4.08 1muqE1 ARG 84 HB2 0.01 0.18 -0.32 -0.04 1.90 1.73 1muqE1 ARG 84 HB3 0.06 -0.06 0.15 -0.04 1.80 1.91 1muqE1 ARG 84 HG2 0.06 -0.05 0.01 -0.04 1.67 1.66 1muqE1 ARG 84 HG3 0.03 0.10 -0.11 -0.04 1.67 1.64 1muqE1 ARG 84 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1muqE1 ARG 84 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 1muqE1 SER 85 H 0.18 -0.12 -0.57 -0.55 8.46 7.41 1muqE1 SER 85 HA 0.08 0.14 0.50 -0.75 4.49 4.45 1muqE1 SER 85 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.84 1muqE1 SER 85 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 1muqE1 CYS 86 H 0.11 0.11 0.12 -0.55 8.50 8.28 1muqE1 CYS 86 HA 0.28 0.12 0.46 -0.75 4.58 4.69 1muqE1 CYS 86 HB2 0.11 -0.00 0.14 -0.04 2.97 3.18 1muqE1 CYS 86 HB3 0.20 -0.01 -0.09 -0.04 2.97 3.03 1muqE1 THR 87 H 0.29 0.20 0.11 -0.55 8.28 8.33 1muqE1 THR 87 HA 0.59 0.11 0.67 -0.75 4.39 5.01 1muqE1 THR 87 HB 0.20 0.01 0.25 -0.04 4.32 4.75 1muqE1 THR 87 HG23 0.19 -0.01 -0.03 -0.04 1.22 1.33 1muqE1 ASP 88 H 0.53 0.43 -0.10 -0.55 8.40 8.71 1muqE1 ASP 88 HA 0.23 0.20 0.77 -0.75 4.63 5.07 1muqE1 ASP 88 HB2 0.21 0.01 0.14 -0.04 2.71 3.02 1muqE1 ASP 88 HB3 0.21 -0.03 -0.08 -0.04 2.70 2.75 1muqE1 TYR 89 H 0.48 0.15 -0.15 -0.55 8.29 8.22 1muqE1 TYR 89 HA 0.11 0.12 0.66 -0.75 4.56 4.70 1muqE1 TYR 89 HB2 0.21 0.19 -0.31 -0.04 3.06 3.11 1muqE1 TYR 89 HB3 0.31 0.10 -0.05 -0.04 2.98 3.31 1muqE1 TYR 89 HD2 0.27 0.09 -0.32 -0.04 7.15 7.15 1muqE1 TYR 89 HE2 0.16 0.00 -0.22 -0.04 6.85 6.75 1muqE1 LEU 90 H -0.44 0.30 0.05 -0.55 8.37 7.74 1muqE1 LEU 90 HA -0.93 0.13 0.81 -0.75 4.35 3.60 1muqE1 LEU 90 HB2 -0.21 0.04 0.02 -0.04 1.64 1.45 1muqE1 LEU 90 HB3 -0.77 -0.04 -0.05 -0.04 1.64 0.74 1muqE1 LEU 90 HG 0.06 -0.09 -0.63 -0.04 1.64 0.94 1muqE1 LEU 90 HD13 0.29 0.02 -0.09 -0.04 0.93 1.10 1muqE1 LEU 90 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 1muqE1 THR 91 H -3.05 0.16 -0.08 -0.55 8.28 4.76 1muqE1 THR 91 HA -0.74 0.24 0.84 -0.75 4.39 3.98 1muqE1 THR 91 HB -0.93 -0.03 -0.16 -0.04 4.32 3.16 1muqE1 THR 91 HG23 -1.70 -0.03 0.07 -0.04 1.22 -0.48 1muqE1 TRP 92 H -0.41 0.18 -0.15 -0.55 7.97 7.05 1muqE1 TRP 92 HA -0.22 -0.07 0.48 -0.75 4.62 4.05 1muqE1 TRP 92 HB2 -0.21 0.02 0.05 -0.04 3.23 3.05 1muqE1 TRP 92 HB3 -0.14 0.18 -0.14 -0.04 3.23 3.08 1muqE1 TRP 92 HD1 -0.19 0.05 -0.04 -0.04 7.22 7.00 1muqE1 TRP 92 HE1 -0.18 0.03 -0.06 -0.04 10.20 9.95 1muqE1 TRP 92 HE3 -0.04 0.15 -0.39 -0.04 7.59 7.27 1muqE1 TRP 92 HZ2 -1.77 0.01 -0.12 -0.04 7.44 5.51 1muqE1 TRP 92 HZ3 -0.21 -0.09 -0.45 -0.04 7.13 6.34 1muqE1 TRP 92 HH2 -1.60 -0.02 -0.22 -0.04 7.19 5.30 1muqE1 ASP 93 H 0.26 0.71 0.30 -0.55 8.40 9.12 1muqE1 ASP 93 HA 0.00 0.06 0.47 -0.75 4.63 4.40 1muqE1 ASP 93 HB2 0.08 0.00 -0.06 -0.04 2.71 2.69 1muqE1 ASP 93 HB3 0.06 0.02 -0.02 -0.04 2.70 2.73 1muqE1 LYS 94 H -0.01 0.08 0.11 -0.55 8.42 8.05 1muqE1 LYS 94 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1muqE1 LYS 94 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 1muqE1 LYS 94 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 1muqE1 LYS 94 HG2 -0.03 0.02 -0.19 -0.04 1.46 1.22 1muqE1 LYS 94 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 1muqE1 LYS 94 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1muqE1 LYS 94 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1muqE1 LYS 94 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 1muqE1 LYS 94 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1muqE1 ASN 95 H -0.05 0.15 0.18 -0.55 8.53 8.26 1muqE1 ASN 95 HA -0.07 0.03 0.30 -0.75 4.76 4.27 1muqE1 ASN 95 HB2 -0.05 0.24 -0.00 -0.04 2.88 3.03 1muqE1 ASN 95 HB3 -0.05 -0.03 0.17 -0.04 2.79 2.83 1muqE1 ASN 95 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.89 1muqE1 ASN 95 HD22 -0.04 0.02 -0.10 -0.04 7.74 7.58 1muqE1 GLN 96 H -0.08 0.42 -0.24 -0.55 8.47 8.03 1muqE1 GLN 96 HA -0.19 0.06 0.67 -0.75 4.36 4.15 1muqE1 GLN 96 HB2 0.06 0.07 -0.01 -0.04 2.15 2.23 1muqE1 GLN 96 HB3 -0.13 -0.28 0.13 -0.04 2.02 1.70 1muqE1 GLN 96 HG2 -0.02 0.25 -0.54 -0.04 2.40 2.06 1muqE1 GLN 96 HG3 0.06 -0.02 -0.03 -0.04 2.39 2.36 1muqE1 GLN 96 HE21 -0.09 -0.05 -0.03 -0.04 6.97 6.75 1muqE1 GLN 96 HE22 -0.05 0.09 -0.09 -0.04 7.69 7.59 1muqE1 PRO 97 HA -0.43 -0.07 0.41 -0.51 4.44 3.83 1muqE1 PRO 97 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 1muqE1 PRO 97 HB3 -1.94 -0.01 0.03 -0.04 2.02 0.05 1muqE1 PRO 97 HG2 -0.29 0.09 -0.04 -0.04 2.03 1.75 1muqE1 PRO 97 HG3 -0.48 0.03 0.01 -0.04 2.03 1.54 1muqE1 PRO 97 HD2 -0.92 0.19 0.29 -0.04 3.68 3.20 1muqE1 PRO 97 HD3 -3.32 0.04 0.16 -0.04 3.65 0.49 1muqE1 ASP 98 H 0.04 -0.08 0.23 -0.55 8.40 8.04 1muqE1 ASP 98 HA 0.10 0.33 0.90 -0.75 4.63 5.20 1muqE1 ASP 98 HB2 0.09 0.02 0.13 -0.04 2.71 2.91 1muqE1 ASP 98 HB3 -0.01 0.34 -0.02 -0.04 2.70 2.97 1muqE1 HIS 99 H 0.26 -0.03 0.13 -0.55 8.41 8.22 1muqE1 HIS 99 HA -0.09 0.18 0.39 -0.75 4.63 4.35 1muqE1 HIS 99 HB2 0.06 0.19 -0.30 -0.04 3.26 3.18 1muqE1 HIS 99 HB3 -0.06 -0.03 0.22 -0.04 3.20 3.29 1muqE1 HIS 99 HD2 0.14 0.08 0.11 -0.04 6.97 7.25 1muqE1 HIS 99 HE1 -0.93 -0.18 -0.42 -0.04 7.75 6.17 1muqE1 TYR 100 H 0.21 -0.02 -0.25 -0.55 8.29 7.68 1muqE1 TYR 100 HA 0.02 0.12 0.32 -0.75 4.56 4.27 1muqE1 TYR 100 HB2 0.01 0.02 0.08 -0.04 3.06 3.12 1muqE1 TYR 100 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.91 1muqE1 TYR 100 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1muqE1 TYR 100 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1muqE1 GLN 101 H -0.27 0.18 0.20 -0.55 8.47 8.04 1muqE1 GLN 101 HA -0.22 0.06 0.36 -0.75 4.36 3.80 1muqE1 GLN 101 HB2 -0.24 0.07 0.00 -0.04 2.15 1.94 1muqE1 GLN 101 HB3 -0.23 0.04 0.15 -0.04 2.02 1.95 1muqE1 GLN 101 HG2 -0.91 0.03 0.01 -0.04 2.40 1.49 1muqE1 GLN 101 HG3 -1.47 -0.10 -0.35 -0.04 2.39 0.43 1muqE1 GLN 101 HE21 -0.10 0.02 -0.01 -0.04 6.97 6.83 1muqE1 GLN 101 HE22 -0.38 0.00 -0.01 -0.04 7.69 7.26 1muqE1 ASN 102 H -0.05 0.59 -0.29 -0.55 8.53 8.23 1muqE1 ASN 102 HA -0.06 0.05 0.30 -0.75 4.76 4.28 1muqE1 ASN 102 HB2 -0.00 -0.06 -0.12 -0.04 2.88 2.65 1muqE1 ASN 102 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 1muqE1 ASN 102 HD21 0.03 0.03 0.05 -0.04 7.03 7.09 1muqE1 ASN 102 HD22 0.05 -0.01 0.05 -0.04 7.74 7.78 1muqE1 LYS 103 H -0.26 0.26 -0.31 -0.55 8.42 7.56 1muqE1 LYS 103 HA -0.24 0.22 0.83 -0.75 4.32 4.39 1muqE1 LYS 103 HB2 -0.11 0.00 -0.07 -0.04 1.87 1.65 1muqE1 LYS 103 HB3 -0.07 -0.13 0.09 -0.04 1.79 1.64 1muqE1 LYS 103 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.34 1muqE1 LYS 103 HG3 -0.09 0.46 -0.37 -0.04 1.46 1.42 1muqE1 LYS 103 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.51 1muqE1 LYS 103 HD3 -0.02 -0.09 -0.00 -0.04 1.68 1.52 1muqE1 LYS 103 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1muqE1 LYS 103 HE3 -0.05 0.09 0.02 -0.04 2.99 3.01 1muqE1 GLU 104 H -0.49 0.08 -0.12 -0.55 8.60 7.52 1muqE1 GLU 104 HA -0.22 0.15 0.45 -0.75 4.29 3.91 1muqE1 GLU 104 HB2 -0.01 -0.18 0.03 -0.04 2.09 1.89 1muqE1 GLU 104 HB3 0.06 -0.02 -0.52 -0.04 1.99 1.47 1muqE1 GLU 104 HG2 0.05 -0.11 -0.25 -0.04 2.34 1.99 1muqE1 GLU 104 HG3 0.03 0.19 -0.13 -0.04 2.34 2.38 1muqE1 PHE 105 H -0.12 0.22 0.28 -0.55 8.34 8.17 1muqE1 PHE 105 HA 0.13 0.14 0.89 -0.75 4.62 5.03 1muqE1 PHE 105 HB2 -0.20 0.03 0.03 -0.04 3.15 2.97 1muqE1 PHE 105 HB3 -0.27 -0.02 0.19 -0.04 3.06 2.93 1muqE1 PHE 105 HD2 -0.45 -0.06 -0.07 -0.04 7.28 6.67 1muqE1 PHE 105 HE2 -0.57 0.06 -0.09 -0.04 7.38 6.74 1muqE1 PHE 105 HZ -0.25 0.22 -0.20 -0.04 7.32 7.05 1muqE1 CYS 106 H 0.09 0.41 0.32 -0.55 8.50 8.77 1muqE1 CYS 106 HA -0.43 0.24 1.12 -0.75 4.58 4.76 1muqE1 CYS 106 HB2 -0.28 0.01 0.06 -0.04 2.97 2.73 1muqE1 CYS 106 HB3 -1.25 0.13 0.10 -0.04 2.97 1.91 1muqE1 VAL 107 H 0.01 0.70 0.37 -0.55 8.24 8.77 1muqE1 VAL 107 HA 0.26 0.28 1.02 -0.75 4.13 4.93 1muqE1 VAL 107 HB -0.10 -0.02 0.07 -0.04 2.12 2.03 1muqE1 VAL 107 HG13 -0.23 -0.00 -0.17 -0.04 0.97 0.53 1muqE1 VAL 107 HG23 -0.04 -0.00 -0.28 -0.04 0.95 0.58 1muqE1 GLU 108 H 0.20 0.43 0.33 -0.55 8.60 9.02 1muqE1 GLU 108 HA 0.26 0.29 0.89 -0.75 4.29 4.98 1muqE1 GLU 108 HB2 -0.15 -0.01 -0.27 -0.04 2.09 1.62 1muqE1 GLU 108 HB3 -0.14 -0.01 -0.32 -0.04 1.99 1.48 1muqE1 GLU 108 HG2 0.10 0.15 -0.04 -0.04 2.34 2.51 1muqE1 GLU 108 HG3 0.02 -0.05 -0.41 -0.04 2.34 1.86 1muqE1 LEU 109 H 0.09 0.91 0.31 -0.55 8.37 9.13 1muqE1 LEU 109 HA 0.16 0.18 0.55 -0.75 4.35 4.48 1muqE1 LEU 109 HB2 0.22 -0.11 0.14 -0.04 1.64 1.85 1muqE1 LEU 109 HB3 0.27 0.05 -0.07 -0.04 1.64 1.84 1muqE1 LEU 109 HG 0.08 0.06 -0.11 -0.04 1.64 1.62 1muqE1 LEU 109 HD13 0.24 0.05 -0.09 -0.04 0.93 1.08 1muqE1 LEU 109 HD23 -0.15 0.01 -0.28 -0.04 0.89 0.42 1muqE1 VAL 110 H 0.10 0.77 0.24 -0.55 8.24 8.80 1muqE1 VAL 110 HA -0.04 0.06 0.60 -0.75 4.13 4.00 1muqE1 VAL 110 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 1muqE1 VAL 110 HG13 -0.06 -0.05 -0.12 -0.04 0.97 0.71 1muqE1 VAL 110 HG23 0.06 0.05 -0.17 -0.04 0.95 0.86 1muqE1 SER 111 H -0.16 0.21 0.17 -0.55 8.46 8.14 1muqE1 SER 111 HA -1.37 0.12 0.31 -0.75 4.49 2.80 1muqE1 SER 111 HB2 -0.11 0.13 -0.11 -0.04 3.95 3.82 1muqE1 SER 111 HB3 -0.14 -0.12 0.10 -0.04 3.93 3.73 1muqE1 LEU 112 H -0.15 0.07 -0.14 -0.55 8.37 7.61 1muqE1 LEU 112 HA -0.11 0.16 0.39 -0.75 4.35 4.03 1muqE1 LEU 112 HB2 -0.07 -0.06 0.01 -0.04 1.64 1.48 1muqE1 LEU 112 HB3 -0.06 0.05 0.04 -0.04 1.64 1.63 1muqE1 LEU 112 HG -0.07 -0.04 0.04 -0.04 1.64 1.53 1muqE1 LEU 112 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 1muqE1 LEU 112 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 1muqE1 THR 113 H -0.15 0.29 -0.48 -0.55 8.28 7.40 1muqE1 THR 113 HA -0.06 0.21 0.70 -0.75 4.39 4.49 1muqE1 THR 113 HB -0.03 0.04 0.17 -0.04 4.32 4.45 1muqE1 THR 113 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 1muqE1 GLY 114 H -0.22 0.55 -0.30 -0.55 8.43 7.92 1muqE1 GLY 114 HA2 -0.11 0.12 0.30 -0.51 4.01 3.82 1muqE1 GLY 114 HA3 -0.02 0.08 0.51 -0.51 4.01 4.07 1muqE1 TYR 115 H -0.34 0.33 -0.12 -0.55 8.29 7.61 1muqE1 TYR 115 HA 0.03 -0.10 -0.04 -0.75 4.56 3.70 1muqE1 TYR 115 HB2 0.02 0.30 0.03 -0.04 3.06 3.37 1muqE1 TYR 115 HB3 0.03 -0.08 0.05 -0.04 2.98 2.94 1muqE1 TYR 115 HD2 -0.02 0.03 -0.30 -0.04 7.15 6.82 1muqE1 TYR 115 HE2 -0.05 0.11 -0.07 -0.04 6.85 6.80 1muqE1 ARG 116 H 0.03 0.09 -0.55 -0.55 8.46 7.48 1muqE1 ARG 116 HA 0.08 0.20 0.73 -0.75 4.34 4.59 1muqE1 ARG 116 HB2 -0.01 0.04 0.01 -0.04 1.90 1.91 1muqE1 ARG 116 HB3 -0.01 -0.09 -0.02 -0.04 1.80 1.63 1muqE1 ARG 116 HG2 0.05 0.04 -0.19 -0.04 1.67 1.53 1muqE1 ARG 116 HG3 0.03 0.20 -0.11 -0.04 1.67 1.75 1muqE1 ARG 116 HD2 -0.03 -0.11 -0.05 -0.04 3.22 2.99 1muqE1 ARG 116 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1muqE1 LEU 117 H 0.03 -0.04 0.02 -0.55 8.37 7.83 1muqE1 LEU 117 HA -0.22 0.42 0.95 -0.75 4.35 4.74 1muqE1 LEU 117 HB2 -0.01 -0.12 0.03 -0.04 1.64 1.51 1muqE1 LEU 117 HB3 -0.05 0.04 -0.15 -0.04 1.64 1.44 1muqE1 LEU 117 HG -0.04 -0.07 -0.17 -0.04 1.64 1.33 1muqE1 LEU 117 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1muqE1 LEU 117 HD23 -0.15 0.11 -0.30 -0.04 0.89 0.51 1muqE1 TRP 118 H -0.15 0.56 0.34 -0.55 7.97 8.16 1muqE1 TRP 118 HA -0.04 0.38 1.04 -0.75 4.62 5.25 1muqE1 TRP 118 HB2 -0.56 -0.10 -0.15 -0.04 3.23 2.38 1muqE1 TRP 118 HB3 -0.27 -0.04 -0.03 -0.04 3.23 2.85 1muqE1 TRP 118 HD1 -0.21 -0.02 -0.80 -0.04 7.22 6.14 1muqE1 TRP 118 HE1 -0.64 0.08 -0.19 -0.04 10.20 9.41 1muqE1 TRP 118 HE3 -1.85 -0.00 -0.16 -0.04 7.59 5.54 1muqE1 TRP 118 HZ2 -0.11 -0.01 -0.15 -0.04 7.44 7.13 1muqE1 TRP 118 HZ3 -0.61 0.08 0.02 -0.04 7.13 6.58 1muqE1 TRP 118 HH2 0.44 0.28 -0.03 -0.04 7.19 7.84 1muqE1 ASN 119 H 0.30 0.45 0.29 -0.55 8.53 9.03 1muqE1 ASN 119 HA 0.29 0.06 0.76 -0.75 4.76 5.12 1muqE1 ASN 119 HB2 0.10 0.04 -0.14 -0.04 2.88 2.84 1muqE1 ASN 119 HB3 0.11 -0.01 -0.05 -0.04 2.79 2.80 1muqE1 ASN 119 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 1muqE1 ASN 119 HD22 0.03 -0.09 -0.17 -0.04 7.74 7.48 1muqE1 ASP 120 H 0.08 0.03 0.17 -0.55 8.40 8.13 1muqE1 ASP 120 HA 0.23 0.24 0.57 -0.75 4.63 4.91 1muqE1 ASP 120 HB2 0.38 0.09 -0.17 -0.04 2.71 2.96 1muqE1 ASP 120 HB3 -0.05 0.03 -0.04 -0.04 2.70 2.61 1muqE1 GLN 121 H 0.26 0.74 0.36 -0.55 8.47 9.29 1muqE1 GLN 121 HA 0.13 0.11 0.76 -0.75 4.36 4.61 1muqE1 GLN 121 HB2 0.12 0.04 -0.32 -0.04 2.15 1.95 1muqE1 GLN 121 HB3 0.44 0.09 -0.13 -0.04 2.02 2.37 1muqE1 GLN 121 HG2 -0.10 0.02 -0.11 -0.04 2.40 2.16 1muqE1 GLN 121 HG3 0.30 0.20 -0.06 -0.04 2.39 2.79 1muqE1 GLN 121 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1muqE1 GLN 121 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.55 1muqE1 VAL 122 H 0.15 0.19 0.12 -0.55 8.24 8.15 1muqE1 VAL 122 HA 0.04 0.27 0.53 -0.75 4.13 4.21 1muqE1 VAL 122 HB 0.15 -0.01 0.15 -0.04 2.12 2.37 1muqE1 VAL 122 HG13 0.09 -0.05 -0.01 -0.04 0.97 0.96 1muqE1 VAL 122 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 1muqE1 CYS 123 H 0.07 0.26 0.37 -0.55 8.50 8.65 1muqE1 CYS 123 HA -0.01 0.10 0.48 -0.75 4.58 4.39 1muqE1 CYS 123 HB2 0.04 0.08 0.15 -0.04 2.97 3.20 1muqE1 CYS 123 HB3 -0.01 -0.08 0.18 -0.04 2.97 3.01 1muqE1 GLU 124 H 0.16 0.05 -0.30 -0.55 8.60 7.96 1muqE1 GLU 124 HA 0.16 0.08 0.59 -0.75 4.29 4.36 1muqE1 GLU 124 HB2 0.11 -0.00 0.01 -0.04 2.09 2.16 1muqE1 GLU 124 HB3 0.10 0.05 0.10 -0.04 1.99 2.21 1muqE1 GLU 124 HG2 0.08 -0.07 0.04 -0.04 2.34 2.35 1muqE1 GLU 124 HG3 0.07 0.07 0.03 -0.04 2.34 2.46 1muqE1 SER 125 H 0.39 0.33 -0.40 -0.55 8.46 8.23 1muqE1 SER 125 HA 0.17 0.04 0.41 -0.75 4.49 4.35 1muqE1 SER 125 HB2 0.29 0.05 -0.04 -0.04 3.95 4.21 1muqE1 SER 125 HB3 0.06 0.02 -0.01 -0.04 3.93 3.96 1muqE1 LYS 126 H 0.10 0.11 0.12 -0.55 8.42 8.20 1muqE1 LYS 126 HA 0.27 0.37 0.62 -0.75 4.32 4.83 1muqE1 LYS 126 HB2 0.07 -0.05 0.11 -0.04 1.87 1.96 1muqE1 LYS 126 HB3 0.11 0.01 -0.16 -0.04 1.79 1.71 1muqE1 LYS 126 HG2 0.11 -0.03 -0.05 -0.04 1.46 1.45 1muqE1 LYS 126 HG3 0.08 0.00 -0.06 -0.04 1.46 1.45 1muqE1 LYS 126 HD2 0.19 0.07 -0.55 -0.04 1.69 1.35 1muqE1 LYS 126 HD3 0.11 0.00 -0.14 -0.04 1.68 1.61 1muqE1 LYS 126 HE2 0.12 0.03 -0.71 -0.04 2.99 2.39 1muqE1 LYS 126 HE3 0.10 -0.12 -0.09 -0.04 2.99 2.84 1muqE1 ASP 127 H 0.18 0.64 0.32 -0.55 8.40 9.00 1muqE1 ASP 127 HA -0.14 0.08 0.92 -0.75 4.63 4.73 1muqE1 ASP 127 HB2 -1.61 -0.04 -0.02 -0.04 2.71 0.99 1muqE1 ASP 127 HB3 -0.49 0.34 0.11 -0.04 2.70 2.61 1muqE1 ALA 128 H -0.08 0.34 0.24 -0.55 8.40 8.36 1muqE1 ALA 128 HA 0.15 0.39 0.56 -0.75 4.34 4.68 1muqE1 ALA 128 HB3 -0.10 0.03 0.04 -0.04 1.41 1.35 1muqE1 PHE 129 H -0.26 0.56 0.35 -0.55 8.34 8.45 1muqE1 PHE 129 HA 0.16 0.09 0.90 -0.75 4.62 5.01 1muqE1 PHE 129 HB2 0.15 -0.02 -0.05 -0.04 3.15 3.19 1muqE1 PHE 129 HB3 0.30 0.03 -0.20 -0.04 3.06 3.15 1muqE1 PHE 129 HD2 0.06 0.06 -0.19 -0.04 7.28 7.17 1muqE1 PHE 129 HE2 -0.29 0.03 -0.14 -0.04 7.38 6.95 1muqE1 PHE 129 HZ -1.56 0.00 -0.07 -0.04 7.32 5.65 1muqE1 LEU 130 H 0.30 0.40 0.18 -0.55 8.37 8.70 1muqE1 LEU 130 HA 0.05 0.23 0.92 -0.75 4.35 4.80 1muqE1 LEU 130 HB2 0.16 0.05 0.08 -0.04 1.64 1.89 1muqE1 LEU 130 HB3 0.22 -0.16 0.20 -0.04 1.64 1.86 1muqE1 LEU 130 HG 0.07 0.00 -0.10 -0.04 1.64 1.57 1muqE1 LEU 130 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 1muqE1 LEU 130 HD23 0.17 0.06 -0.22 -0.04 0.89 0.85 1muqE1 CYS 131 H 0.18 0.67 0.34 -0.55 8.50 9.13 1muqE1 CYS 131 HA 0.22 0.16 0.87 -0.75 4.58 5.07 1muqE1 CYS 131 HB2 0.35 0.02 0.05 -0.04 2.97 3.35 1muqE1 CYS 131 HB3 0.28 0.03 0.01 -0.04 2.97 3.25 1muqE1 GLN 132 H 0.11 0.58 0.31 -0.55 8.47 8.93 1muqE1 GLN 132 HA -0.26 0.37 0.95 -0.75 4.36 4.67 1muqE1 GLN 132 HB2 -0.28 -0.07 -0.08 -0.04 2.15 1.69 1muqE1 GLN 132 HB3 -0.04 0.02 -0.12 -0.04 2.02 1.85 1muqE1 GLN 132 HG2 -0.22 0.08 -0.29 -0.04 2.40 1.94 1muqE1 GLN 132 HG3 -0.78 0.02 -0.04 -0.04 2.39 1.56 1muqE1 GLN 132 HE21 -0.05 -0.10 -0.04 -0.04 6.97 6.74 1muqE1 GLN 132 HE22 -0.02 0.10 -0.09 -0.04 7.69 7.64 1muqE1 CYS 133 H 0.01 0.67 0.34 -0.55 8.50 8.98 1muqE1 CYS 133 HA -0.16 0.33 1.06 -0.75 4.58 5.06 1muqE1 CYS 133 HB2 -0.59 -0.07 -0.15 -0.04 2.97 2.12 1muqE1 CYS 133 HB3 -0.81 0.18 -0.15 -0.04 2.97 2.14 1muqE1 LYS 134 H -0.30 0.40 0.14 -0.55 8.42 8.11 1muqE1 LYS 134 HA -0.08 0.12 0.83 -0.75 4.32 4.43 1muqE1 LYS 134 HB2 -0.13 0.05 0.20 -0.04 1.87 1.94 1muqE1 LYS 134 HB3 -0.08 -0.02 0.09 -0.04 1.79 1.74 1muqE1 LYS 134 HG2 -0.05 0.00 0.03 -0.04 1.46 1.40 1muqE1 LYS 134 HG3 -0.09 -0.05 -0.18 -0.04 1.46 1.10 1muqE1 LYS 134 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1muqE1 LYS 134 HD3 -0.05 0.19 0.14 -0.04 1.68 1.92 1muqE1 LYS 134 HE2 -0.05 0.01 0.04 -0.04 2.99 2.95 1muqE1 LYS 134 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1muqE1 PHE 135 H 0.07 0.19 0.03 -0.55 8.34 8.08 1muqE1 PHE 135 HA -0.14 0.30 0.83 -0.75 4.62 4.86 1muqE1 PHE 135 HB2 -0.17 0.14 0.06 -0.04 3.15 3.14 1muqE1 PHE 135 HB3 -0.15 -0.01 0.02 -0.04 3.06 2.87 1muqE1 PHE 135 HD2 -0.26 0.02 -0.15 -0.04 7.28 6.84 1muqE1 PHE 135 HE2 -0.77 -0.02 -0.14 -0.04 7.38 6.42 1muqE1 PHE 135 HZ -1.53 -0.01 -0.15 -0.04 7.32 5.59