============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 4 1.000 26.819 -22.446 38.247 -99.200 -91.000 TRP 7 1.040 28.821 -11.380 33.104 -99.200 -91.000 TRP6 7 1.020 28.367 -9.342 34.197 -99.200 -91.000 HIS 16 0.900 14.207 -5.432 34.249 -99.200 -91.000 TRP 23 1.040 8.738 -0.920 41.646 -99.200 -91.000 TRP6 23 1.020 9.891 1.134 41.491 -99.200 -91.000 PHE 48 1.000 7.795 -0.200 46.651 -99.200 -91.000 HIS 54 0.900 12.365 -15.896 50.392 -99.200 -91.000 TYR 55 0.840 13.925 -17.040 39.781 -99.200 -91.000 PHE 61 1.000 11.752 -26.498 34.734 -99.200 -91.000 PHE 71 1.000 31.109 -18.606 40.290 -99.200 -91.000 HIS 87 0.900 20.734 -15.237 49.317 -99.200 -91.000 PHE 115 1.000 37.634 -7.824 35.217 -99.200 -91.000 TYR 154 0.840 -7.752 29.963 68.050 -99.200 -91.000 HIS 167 0.900 20.579 15.789 56.019 -99.200 -91.000 TRP 175 1.040 33.342 6.399 50.085 -99.200 -91.000 TRP6 175 1.020 31.929 4.721 49.216 -99.200 -91.000 PHE 190 1.000 41.410 -3.226 34.310 -99.200 -91.000 PHE 198 1.000 38.064 4.523 42.853 -99.200 -91.000 HIS 211 0.900 22.777 6.303 45.815 -99.200 -91.000 PHE 213 1.000 18.390 6.847 48.153 -99.200 -91.000 PHE 219 1.000 10.168 7.571 42.896 -99.200 -91.000 PHE 220 1.000 15.165 10.773 49.817 -99.200 -91.000 TYR 221 0.840 16.532 11.897 41.151 -99.200 -91.000 PHE 228 1.000 31.199 7.049 43.477 -99.200 -91.000 TRP 230 1.040 41.190 6.993 46.233 -99.200 -91.000 TRP6 230 1.020 42.282 6.942 48.317 -99.200 -91.000 TRP 247 1.040 12.408 1.519 37.543 -99.200 -91.000 TRP6 247 1.020 12.446 -0.837 37.669 -99.200 -91.000 TYR 255 0.840 5.789 8.301 40.742 -99.200 -91.000 PHE 288 1.000 38.794 1.888 37.317 -99.200 -91.000 TRP 299 1.040 16.784 -6.973 38.582 -99.200 -91.000 TRP6 299 1.020 16.260 -5.689 40.497 -99.200 -91.000 TYR 304 0.840 27.981 -14.033 43.200 -99.200 -91.000 TYR 306 0.840 20.988 -18.340 44.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qadE1 THR 90 HA -0.03 -0.06 0.21 -0.75 4.39 3.75 2qadE1 THR 90 HB -0.01 0.00 0.05 -0.04 4.32 4.32 2qadE1 THR 90 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2qadE1 GLU 91 H -0.09 0.17 0.04 -0.55 8.60 8.17 2qadE1 GLU 91 HA -0.12 0.18 0.89 -0.75 4.29 4.49 2qadE1 GLU 91 HB2 -0.12 0.07 -0.13 -0.04 2.09 1.87 2qadE1 GLU 91 HB3 -0.25 -0.05 0.10 -0.04 1.99 1.74 2qadE1 GLU 91 HG2 -0.17 -0.02 -0.10 -0.04 2.34 2.01 2qadE1 GLU 91 HG3 -0.52 -0.02 -0.26 -0.04 2.34 1.50 2qadE1 ASN 92 H -0.09 0.20 0.02 -0.55 8.53 8.11 2qadE1 ASN 92 HA -0.07 0.00 0.45 -0.75 4.76 4.38 2qadE1 ASN 92 HB2 -0.01 0.02 0.06 -0.04 2.88 2.90 2qadE1 ASN 92 HB3 0.00 0.02 0.03 -0.04 2.79 2.81 2qadE1 ASN 92 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 2qadE1 ASN 92 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2qadE1 PHE 93 H 0.14 0.07 -0.04 -0.55 8.34 7.96 2qadE1 PHE 93 HA 0.08 0.21 0.83 -0.75 4.62 4.99 2qadE1 PHE 93 HB2 0.31 0.03 -0.07 -0.04 3.15 3.38 2qadE1 PHE 93 HB3 0.22 0.11 -0.14 -0.04 3.06 3.20 2qadE1 PHE 93 HD2 0.07 0.00 -0.10 -0.04 7.28 7.21 2qadE1 PHE 93 HE2 -0.09 -0.08 -0.14 -0.04 7.38 7.03 2qadE1 PHE 93 HZ -0.07 -0.03 -0.26 -0.04 7.32 6.92 2qadE1 ASN 94 H 0.25 0.27 0.02 -0.55 8.53 8.52 2qadE1 ASN 94 HA 0.15 0.12 0.73 -0.75 4.76 5.00 2qadE1 ASN 94 HB2 0.14 0.07 -0.18 -0.04 2.88 2.86 2qadE1 ASN 94 HB3 0.13 0.08 0.08 -0.04 2.79 3.03 2qadE1 ASN 94 HD21 0.16 0.03 -0.01 -0.04 7.03 7.17 2qadE1 ASN 94 HD22 0.12 0.08 0.00 -0.04 7.74 7.90 2qadE1 MET 95 H -0.07 0.42 0.16 -0.55 8.47 8.43 2qadE1 MET 95 HA -0.09 0.10 0.43 -0.75 4.52 4.21 2qadE1 MET 95 HB2 -0.35 -0.04 0.11 -0.04 2.15 1.82 2qadE1 MET 95 HB3 -0.13 0.23 0.23 -0.04 2.03 2.33 2qadE1 MET 95 HG2 -0.46 0.13 0.05 -0.04 2.63 2.31 2qadE1 MET 95 HG3 -1.77 -0.09 -0.14 -0.04 2.56 0.52 2qadE1 MET 95 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.96 2qadE1 TRP 96 H -0.02 0.06 -0.20 -0.55 7.97 7.25 2qadE1 TRP 96 HA 0.03 0.13 0.55 -0.75 4.62 4.57 2qadE1 TRP 96 HB2 0.01 0.01 0.02 -0.04 3.23 3.23 2qadE1 TRP 96 HB3 -0.00 0.01 0.04 -0.04 3.23 3.23 2qadE1 TRP 96 HD1 -0.01 0.01 0.02 -0.04 7.22 7.20 2qadE1 TRP 96 HE1 -0.07 0.23 -0.13 -0.04 10.20 10.18 2qadE1 TRP 96 HE3 -0.01 0.00 -0.02 -0.04 7.59 7.53 2qadE1 TRP 96 HZ2 -0.11 0.05 -0.44 -0.04 7.44 6.90 2qadE1 TRP 96 HZ3 -0.03 -0.04 -0.06 -0.04 7.13 6.96 2qadE1 TRP 96 HH2 -0.06 0.03 -0.12 -0.04 7.19 7.01 2qadE1 LYS 97 H 0.18 0.08 -0.27 -0.55 8.42 7.85 2qadE1 LYS 97 HA 0.12 0.22 0.86 -0.75 4.32 4.76 2qadE1 LYS 97 HB2 0.13 -0.05 0.02 -0.04 1.87 1.93 2qadE1 LYS 97 HB3 0.11 0.01 0.16 -0.04 1.79 2.03 2qadE1 LYS 97 HG2 0.07 0.01 0.08 -0.04 1.46 1.58 2qadE1 LYS 97 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 2qadE1 LYS 97 HD2 0.07 -0.01 0.01 -0.04 1.69 1.71 2qadE1 LYS 97 HD3 0.07 -0.01 0.03 -0.04 1.68 1.73 2qadE1 LYS 97 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 2qadE1 LYS 97 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 2qadE1 ASN 98 H 0.07 0.19 -0.51 -0.55 8.53 7.72 2qadE1 ASN 98 HA 0.06 0.19 0.77 -0.75 4.76 5.03 2qadE1 ASN 98 HB2 -0.00 0.24 0.13 -0.04 2.88 3.20 2qadE1 ASN 98 HB3 0.01 -0.17 0.04 -0.04 2.79 2.63 2qadE1 ASN 98 HD21 0.01 0.22 0.14 -0.04 7.03 7.36 2qadE1 ASN 98 HD22 -0.02 0.10 0.11 -0.04 7.74 7.89 2qadE1 ASN 99 H 0.03 0.02 0.25 -0.55 8.53 8.29 2qadE1 ASN 99 HA 0.03 0.23 0.93 -0.75 4.76 5.20 2qadE1 ASN 99 HB2 0.04 0.11 -0.10 -0.04 2.88 2.89 2qadE1 ASN 99 HB3 0.04 0.02 0.00 -0.04 2.79 2.81 2qadE1 ASN 99 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2qadE1 ASN 99 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 2qadE1 MET 100 H -0.02 0.06 0.20 -0.55 8.47 8.17 2qadE1 MET 100 HA -0.16 0.16 0.65 -0.75 4.52 4.42 2qadE1 MET 100 HB2 -0.22 0.08 0.03 -0.04 2.15 2.00 2qadE1 MET 100 HB3 -0.91 0.05 0.03 -0.04 2.03 1.16 2qadE1 MET 100 HG2 0.18 0.06 0.00 -0.04 2.63 2.83 2qadE1 MET 100 HG3 0.03 -0.11 0.12 -0.04 2.56 2.56 2qadE1 MET 100 HE3 0.01 0.07 -0.12 -0.04 2.10 2.02 2qadE1 VAL 101 H -0.03 0.08 -0.18 -0.55 8.24 7.55 2qadE1 VAL 101 HA 0.03 0.10 0.28 -0.75 4.13 3.79 2qadE1 VAL 101 HB 0.05 0.04 -0.08 -0.04 2.12 2.08 2qadE1 VAL 101 HG13 0.18 0.02 -0.11 -0.04 0.97 1.02 2qadE1 VAL 101 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 2qadE1 GLU 102 H 0.03 0.08 -0.48 -0.55 8.60 7.68 2qadE1 GLU 102 HA 0.10 0.09 0.54 -0.75 4.29 4.27 2qadE1 GLU 102 HB2 0.04 0.04 0.05 -0.04 2.09 2.17 2qadE1 GLU 102 HB3 0.04 0.10 0.04 -0.04 1.99 2.12 2qadE1 GLU 102 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2qadE1 GLU 102 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 2qadE1 GLN 103 H -0.00 0.27 -0.30 -0.55 8.47 7.89 2qadE1 GLN 103 HA 0.04 0.07 0.41 -0.75 4.36 4.13 2qadE1 GLN 103 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 2qadE1 GLN 103 HB3 0.01 -0.03 0.19 -0.04 2.02 2.15 2qadE1 GLN 103 HG2 0.19 -0.00 -0.03 -0.04 2.40 2.52 2qadE1 GLN 103 HG3 0.14 -0.00 -0.20 -0.04 2.39 2.28 2qadE1 GLN 103 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2qadE1 GLN 103 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2qadE1 MET 104 H -0.17 0.75 0.01 -0.55 8.47 8.51 2qadE1 MET 104 HA -0.15 0.03 0.39 -0.75 4.52 4.04 2qadE1 MET 104 HB2 -0.37 -0.02 0.02 -0.04 2.15 1.74 2qadE1 MET 104 HB3 -0.33 0.18 0.08 -0.04 2.03 1.92 2qadE1 MET 104 HG2 -1.03 0.03 -0.27 -0.04 2.63 1.32 2qadE1 MET 104 HG3 -0.89 -0.06 -0.28 -0.04 2.56 1.29 2qadE1 MET 104 HE3 -0.36 0.00 -0.11 -0.04 2.10 1.59 2qadE1 HIS 105 H 0.07 0.37 -0.41 -0.55 8.41 7.90 2qadE1 HIS 105 HA 0.19 -0.01 0.34 -0.75 4.63 4.40 2qadE1 HIS 105 HB2 0.45 0.10 0.13 -0.04 3.26 3.90 2qadE1 HIS 105 HB3 0.16 0.12 0.15 -0.04 3.20 3.58 2qadE1 HIS 105 HD2 0.08 0.05 -0.18 -0.04 6.97 6.88 2qadE1 HIS 105 HE1 0.32 -0.06 -0.01 -0.04 7.75 7.95 2qadE1 GLU 106 H 0.14 0.51 -0.18 -0.55 8.60 8.53 2qadE1 GLU 106 HA 0.04 0.01 0.35 -0.75 4.29 3.93 2qadE1 GLU 106 HB2 0.06 0.13 0.12 -0.04 2.09 2.36 2qadE1 GLU 106 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2qadE1 GLU 106 HG2 0.10 -0.04 0.03 -0.04 2.34 2.40 2qadE1 GLU 106 HG3 0.17 0.04 0.08 -0.04 2.34 2.59 2qadE1 ASP 107 H -0.02 0.32 -0.49 -0.55 8.40 7.66 2qadE1 ASP 107 HA 0.01 0.10 0.68 -0.75 4.63 4.66 2qadE1 ASP 107 HB2 -0.05 0.06 0.17 -0.04 2.71 2.85 2qadE1 ASP 107 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 2qadE1 ILE 108 H -0.12 0.74 0.12 -0.55 8.25 8.44 2qadE1 ILE 108 HA 0.05 0.04 0.42 -0.75 4.18 3.94 2qadE1 ILE 108 HB -0.16 0.09 0.13 -0.04 1.89 1.91 2qadE1 ILE 108 HG12 -0.18 0.01 0.02 -0.04 1.49 1.31 2qadE1 ILE 108 HG13 -0.37 0.05 0.04 -0.04 1.21 0.90 2qadE1 ILE 108 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.88 2qadE1 ILE 108 HD13 -1.28 -0.02 -0.11 -0.04 0.88 -0.57 2qadE1 ILE 109 H -0.07 0.53 -0.20 -0.55 8.25 7.96 2qadE1 ILE 109 HA -0.22 -0.01 0.46 -0.75 4.18 3.66 2qadE1 ILE 109 HB -0.15 0.11 0.04 -0.04 1.89 1.84 2qadE1 ILE 109 HG12 -1.07 -0.11 0.03 -0.04 1.49 0.29 2qadE1 ILE 109 HG13 -0.42 0.06 0.04 -0.04 1.21 0.85 2qadE1 ILE 109 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.46 2qadE1 ILE 109 HD13 -0.31 -0.01 -0.07 -0.04 0.88 0.45 2qadE1 SER 110 H 0.00 0.27 -0.43 -0.55 8.46 7.77 2qadE1 SER 110 HA 0.04 -0.00 0.33 -0.75 4.49 4.10 2qadE1 SER 110 HB2 0.02 0.11 0.19 -0.04 3.95 4.22 2qadE1 SER 110 HB3 0.04 0.16 0.15 -0.04 3.93 4.23 2qadE1 LEU 111 H 0.15 0.36 -0.31 -0.55 8.37 8.02 2qadE1 LEU 111 HA 0.15 0.03 0.36 -0.75 4.35 4.14 2qadE1 LEU 111 HB2 0.34 0.17 0.17 -0.04 1.64 2.28 2qadE1 LEU 111 HB3 0.36 -0.03 -0.08 -0.04 1.64 1.85 2qadE1 LEU 111 HG 0.16 -0.01 0.00 -0.04 1.64 1.76 2qadE1 LEU 111 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.97 2qadE1 LEU 111 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.79 2qadE1 TRP 112 H 0.60 0.39 -0.16 -0.55 7.97 8.24 2qadE1 TRP 112 HA -0.03 0.01 0.33 -0.75 4.62 4.17 2qadE1 TRP 112 HB2 0.10 0.17 0.19 -0.04 3.23 3.64 2qadE1 TRP 112 HB3 0.07 -0.02 -0.01 -0.04 3.23 3.23 2qadE1 TRP 112 HD1 0.19 0.02 0.04 -0.04 7.22 7.43 2qadE1 TRP 112 HE1 0.30 0.01 -0.01 -0.04 10.20 10.45 2qadE1 TRP 112 HE3 0.32 0.02 -0.02 -0.04 7.59 7.87 2qadE1 TRP 112 HZ2 0.08 -0.01 0.01 -0.04 7.44 7.48 2qadE1 TRP 112 HZ3 0.49 -0.03 -0.05 -0.04 7.13 7.51 2qadE1 TRP 112 HH2 0.14 -0.01 -0.03 -0.04 7.19 7.25 2qadE1 ASP 113 H 0.20 0.46 -0.27 -0.55 8.40 8.24 2qadE1 ASP 113 HA 0.12 0.07 0.28 -0.75 4.63 4.34 2qadE1 ASP 113 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 2qadE1 ASP 113 HB3 0.05 -0.03 0.18 -0.04 2.70 2.85 2qadE1 GLN 114 H 0.09 0.11 -0.81 -0.55 8.47 7.31 2qadE1 GLN 114 HA 0.05 0.05 0.57 -0.75 4.36 4.27 2qadE1 GLN 114 HB2 0.08 0.15 -0.02 -0.04 2.15 2.32 2qadE1 GLN 114 HB3 0.05 -0.10 0.06 -0.04 2.02 1.99 2qadE1 GLN 114 HG2 0.04 -0.09 0.05 -0.04 2.40 2.36 2qadE1 GLN 114 HG3 0.06 0.13 -0.56 -0.04 2.39 1.97 2qadE1 GLN 114 HE21 0.04 -0.09 -0.06 -0.04 6.97 6.81 2qadE1 GLN 114 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 2qadE1 SER 115 H 0.05 0.26 0.14 -0.55 8.46 8.36 2qadE1 SER 115 HA 0.03 0.16 0.90 -0.75 4.49 4.83 2qadE1 SER 115 HB2 0.08 -0.00 0.06 -0.04 3.95 4.05 2qadE1 SER 115 HB3 0.11 -0.06 0.15 -0.04 3.93 4.09 2qadE1 LEU 116 H 0.00 0.11 -0.13 -0.55 8.37 7.81 2qadE1 LEU 116 HA -0.09 0.06 0.53 -0.75 4.35 4.10 2qadE1 LEU 116 HB2 -0.54 0.06 -0.51 -0.04 1.64 0.60 2qadE1 LEU 116 HB3 -0.22 -0.01 0.12 -0.04 1.64 1.50 2qadE1 LEU 116 HG -0.40 0.05 0.06 -0.04 1.64 1.31 2qadE1 LEU 116 HD13 -1.60 -0.02 -0.02 -0.04 0.93 -0.75 2qadE1 LEU 116 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 2qadE1 LYS 117 H 0.05 0.16 0.03 -0.55 8.42 8.11 2qadE1 LYS 117 HA 0.10 0.16 0.64 -0.75 4.32 4.47 2qadE1 LYS 117 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 2qadE1 LYS 117 HB3 0.04 0.14 -0.07 -0.04 1.79 1.87 2qadE1 LYS 117 HG2 0.04 -0.10 -0.19 -0.04 1.46 1.17 2qadE1 LYS 117 HG3 0.03 -0.00 -0.06 -0.04 1.46 1.38 2qadE1 LYS 117 HD2 0.03 0.05 -0.04 -0.04 1.69 1.68 2qadE1 LYS 117 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2qadE1 LYS 117 HE2 0.04 0.07 -0.14 -0.04 2.99 2.91 2qadE1 LYS 117 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2qadE1 PRO 118 HA -0.21 0.07 0.57 -0.51 4.44 4.36 2qadE1 PRO 118 HB2 -0.25 -0.08 -0.19 -0.04 2.28 1.71 2qadE1 PRO 118 HB3 -0.98 0.01 -0.04 -0.04 2.02 0.97 2qadE1 PRO 118 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.94 2qadE1 PRO 118 HG3 0.15 0.08 -0.00 -0.04 2.03 2.22 2qadE1 PRO 118 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 2qadE1 PRO 118 HD3 0.13 0.30 0.34 -0.04 3.65 4.39 2qadE1 CYS 119 H -0.17 0.37 0.36 -0.55 8.50 8.52 2qadE1 CYS 119 HA -0.02 0.44 0.37 -0.75 4.58 4.62 2qadE1 CYS 119 HB2 -0.04 -0.01 -0.03 -0.04 2.97 2.84 2qadE1 CYS 119 HB3 -0.01 -0.04 0.13 -0.04 2.97 3.01 2qadE1 VAL 120 H -0.16 0.13 -0.27 -0.55 8.24 7.39 2qadE1 VAL 120 HA -0.06 0.27 0.62 -0.75 4.13 4.21 2qadE1 VAL 120 HB -0.04 0.09 0.29 -0.04 2.12 2.42 2qadE1 VAL 120 HG13 -0.06 -0.06 -0.17 -0.04 0.97 0.64 2qadE1 VAL 120 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 2qadE1 LYS 121 H -0.06 0.42 0.28 -0.55 8.42 8.51 2qadE1 LYS 121 HA -0.09 0.16 1.15 -0.75 4.32 4.80 2qadE1 LYS 121 HB2 -0.05 0.01 0.07 -0.04 1.87 1.87 2qadE1 LYS 121 HB3 -0.07 0.00 0.03 -0.04 1.79 1.72 2qadE1 LYS 121 HG2 -0.03 0.02 0.11 -0.04 1.46 1.52 2qadE1 LYS 121 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2qadE1 LYS 121 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 2qadE1 LYS 121 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.52 2qadE1 LYS 121 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2qadE1 LYS 121 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 2qadE1 LEU 122 H -0.04 0.79 0.28 -0.55 8.37 8.86 2qadE1 LEU 122 HA -0.03 0.22 0.93 -0.75 4.35 4.71 2qadE1 LEU 122 HB2 -0.03 0.02 -0.14 -0.04 1.64 1.45 2qadE1 LEU 122 HB3 -0.03 -0.10 0.19 -0.04 1.64 1.66 2qadE1 LEU 122 HG -0.02 -0.09 -0.15 -0.04 1.64 1.33 2qadE1 LEU 122 HD13 -0.02 0.04 -0.18 -0.04 0.93 0.73 2qadE1 LEU 122 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2qadE1 THR 123 H -0.02 0.53 0.13 -0.55 8.28 8.38 2qadE1 THR 123 HA -0.02 0.11 0.79 -0.75 4.39 4.51 2qadE1 THR 123 HB -0.03 -0.01 -0.03 -0.04 4.32 4.22 2qadE1 THR 123 HG23 -0.04 0.10 -0.13 -0.04 1.22 1.11 2qadE1 GLY 124 H -0.02 0.20 0.18 -0.55 8.43 8.24 2qadE1 GLY 124 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 2qadE1 GLY 124 HA3 -0.01 0.09 0.44 -0.51 4.01 4.01 2qadE1 GLY 125 H -0.01 0.03 -0.37 -0.55 8.43 7.53 2qadE1 GLY 125 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.73 2qadE1 GLY 125 HA3 -0.01 0.08 0.37 -0.51 4.01 3.93 2qadE1 SER 199 H -0.01 0.47 -0.46 -0.55 8.46 7.91 2qadE1 SER 199 HA -0.01 0.03 0.58 -0.75 4.49 4.33 2qadE1 SER 199 HB2 -0.01 0.04 0.07 -0.04 3.95 4.00 2qadE1 SER 199 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 2qadE1 VAL 200 H -0.01 0.14 0.21 -0.55 8.24 8.03 2qadE1 VAL 200 HA -0.02 0.27 1.09 -0.75 4.13 4.71 2qadE1 VAL 200 HB -0.02 0.00 -0.08 -0.04 2.12 1.98 2qadE1 VAL 200 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 2qadE1 VAL 200 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.80 2qadE1 ILE 201 H -0.03 0.52 0.32 -0.55 8.25 8.52 2qadE1 ILE 201 HA -0.02 0.14 0.92 -0.75 4.18 4.47 2qadE1 ILE 201 HB -0.02 -0.03 0.10 -0.04 1.89 1.89 2qadE1 ILE 201 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 2qadE1 ILE 201 HG13 -0.01 -0.06 -0.48 -0.04 1.21 0.61 2qadE1 ILE 201 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2qadE1 ILE 201 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 2qadE1 THR 202 H -0.02 0.21 0.19 -0.55 8.28 8.12 2qadE1 THR 202 HA -0.03 0.22 1.03 -0.75 4.39 4.85 2qadE1 THR 202 HB -0.02 0.15 0.13 -0.04 4.32 4.55 2qadE1 THR 202 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2qadE1 GLN 203 H -0.02 0.68 0.17 -0.55 8.47 8.75 2qadE1 GLN 203 HA -0.01 0.01 0.69 -0.75 4.36 4.31 2qadE1 GLN 203 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 2qadE1 GLN 203 HB3 -0.00 0.00 -0.10 -0.04 2.02 1.88 2qadE1 GLN 203 HG2 -0.02 -0.17 -0.33 -0.04 2.40 1.85 2qadE1 GLN 203 HG3 -0.01 0.24 -0.10 -0.04 2.39 2.48 2qadE1 GLN 203 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 2qadE1 GLN 203 HE22 -0.01 -0.06 -0.13 -0.04 7.69 7.44 2qadE1 ALA 204 H 0.00 0.05 0.14 -0.55 8.40 8.05 2qadE1 ALA 204 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2qadE1 ALA 204 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2qadE1 CYS 205 H 0.02 0.06 0.04 -0.55 8.50 8.06 2qadE1 CYS 205 HA 0.04 0.24 0.72 -0.75 4.58 4.82 2qadE1 CYS 205 HB2 0.10 0.11 0.12 -0.04 2.97 3.26 2qadE1 CYS 205 HB3 0.04 0.10 -0.34 -0.04 2.97 2.73 2qadE1 PRO 206 HA 0.01 -0.04 0.47 -0.51 4.44 4.38 2qadE1 PRO 206 HB2 0.01 0.04 0.05 -0.04 2.28 2.35 2qadE1 PRO 206 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2qadE1 PRO 206 HG2 0.01 0.04 0.01 -0.04 2.03 2.06 2qadE1 PRO 206 HG3 0.01 -0.01 0.02 -0.04 2.03 2.00 2qadE1 PRO 206 HD2 0.02 0.16 0.02 -0.04 3.68 3.85 2qadE1 PRO 206 HD3 0.02 0.02 -0.33 -0.04 3.65 3.32 2qadE1 LYS 207 H 0.01 0.04 0.24 -0.55 8.42 8.16 2qadE1 LYS 207 HA -0.00 0.07 0.41 -0.75 4.32 4.05 2qadE1 LYS 207 HB2 -0.00 -0.08 0.18 -0.04 1.87 1.92 2qadE1 LYS 207 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 2qadE1 LYS 207 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 2qadE1 LYS 207 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.44 2qadE1 LYS 207 HD2 -0.05 0.03 0.04 -0.04 1.69 1.66 2qadE1 LYS 207 HD3 -0.02 -0.04 0.12 -0.04 1.68 1.70 2qadE1 LYS 207 HE2 -0.03 0.01 0.07 -0.04 2.99 3.00 2qadE1 LYS 207 HE3 0.05 -0.19 0.07 -0.04 2.99 2.87 2qadE1 VAL 208 H -0.04 0.24 0.26 -0.55 8.24 8.15 2qadE1 VAL 208 HA -0.01 0.13 0.81 -0.75 4.13 4.31 2qadE1 VAL 208 HB -0.00 0.11 -0.15 -0.04 2.12 2.04 2qadE1 VAL 208 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2qadE1 VAL 208 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.85 2qadE1 SER 209 H -0.02 0.16 0.06 -0.55 8.46 8.11 2qadE1 SER 209 HA -0.03 0.17 0.51 -0.75 4.49 4.38 2qadE1 SER 209 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 2qadE1 SER 209 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 2qadE1 PHE 210 H 0.04 0.32 0.07 -0.55 8.34 8.21 2qadE1 PHE 210 HA -0.12 0.10 0.56 -0.75 4.62 4.42 2qadE1 PHE 210 HB2 -0.24 0.14 0.10 -0.04 3.15 3.10 2qadE1 PHE 210 HB3 -0.28 -0.14 0.12 -0.04 3.06 2.72 2qadE1 PHE 210 HD2 -0.22 -0.00 -0.09 -0.04 7.28 6.93 2qadE1 PHE 210 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 2qadE1 PHE 210 HZ 0.09 -0.01 -0.07 -0.04 7.32 7.29 2qadE1 GLU 211 H -0.71 0.26 0.17 -0.55 8.60 7.78 2qadE1 GLU 211 HA -0.29 0.12 0.73 -0.75 4.29 4.10 2qadE1 GLU 211 HB2 -0.16 0.02 -0.19 -0.04 2.09 1.72 2qadE1 GLU 211 HB3 -0.21 -0.01 0.01 -0.04 1.99 1.74 2qadE1 GLU 211 HG2 -0.14 0.13 -0.14 -0.04 2.34 2.14 2qadE1 GLU 211 HG3 -0.11 -0.05 0.08 -0.04 2.34 2.22 2qadE1 PRO 212 HA -0.13 0.03 0.39 -0.51 4.44 4.21 2qadE1 PRO 212 HB2 -0.04 0.00 0.09 -0.04 2.28 2.30 2qadE1 PRO 212 HB3 0.04 0.04 -0.13 -0.04 2.02 1.93 2qadE1 PRO 212 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2qadE1 PRO 212 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 2qadE1 PRO 212 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 2qadE1 PRO 212 HD3 -0.12 0.12 0.13 -0.04 3.65 3.74 2qadE1 ILE 213 H -0.12 0.15 0.25 -0.55 8.25 7.98 2qadE1 ILE 213 HA -0.10 0.15 0.78 -0.75 4.18 4.26 2qadE1 ILE 213 HB -0.13 0.03 0.04 -0.04 1.89 1.78 2qadE1 ILE 213 HG12 -0.07 0.16 -0.21 -0.04 1.49 1.33 2qadE1 ILE 213 HG13 -0.07 -0.04 0.02 -0.04 1.21 1.08 2qadE1 ILE 213 HG23 -0.10 -0.00 0.18 -0.04 0.93 0.97 2qadE1 ILE 213 HD13 -0.05 -0.03 0.02 -0.04 0.88 0.79 2qadE1 PRO 214 HA -0.12 0.29 0.38 -0.51 4.44 4.49 2qadE1 PRO 214 HB2 -0.13 -0.03 0.00 -0.04 2.28 2.08 2qadE1 PRO 214 HB3 -0.15 -0.04 -0.03 -0.04 2.02 1.76 2qadE1 PRO 214 HG2 -0.06 -0.00 0.05 -0.04 2.03 1.99 2qadE1 PRO 214 HG3 -0.06 0.04 0.01 -0.04 2.03 1.97 2qadE1 PRO 214 HD2 -0.07 0.07 0.26 -0.04 3.68 3.89 2qadE1 PRO 214 HD3 -0.07 0.32 0.24 -0.04 3.65 4.09 2qadE1 ILE 215 H -0.23 0.38 0.40 -0.55 8.25 8.25 2qadE1 ILE 215 HA -0.26 0.18 0.97 -0.75 4.18 4.32 2qadE1 ILE 215 HB -0.11 -0.04 -0.06 -0.04 1.89 1.64 2qadE1 ILE 215 HG12 -0.15 0.30 0.18 -0.04 1.49 1.78 2qadE1 ILE 215 HG13 -0.15 -0.11 -0.10 -0.04 1.21 0.81 2qadE1 ILE 215 HG23 -0.08 0.06 -0.10 -0.04 0.93 0.76 2qadE1 ILE 215 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.54 2qadE1 HIS 216 H -0.13 0.25 0.13 -0.55 8.41 8.12 2qadE1 HIS 216 HA -0.04 0.26 0.89 -0.75 4.63 4.97 2qadE1 HIS 216 HB2 -0.03 -0.03 0.06 -0.04 3.26 3.22 2qadE1 HIS 216 HB3 -0.03 0.08 -0.01 -0.04 3.20 3.20 2qadE1 HIS 216 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.89 2qadE1 HIS 216 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.62 2qadE1 TYR 217 H 0.07 0.18 0.08 -0.55 8.29 8.08 2qadE1 TYR 217 HA -0.07 0.13 0.68 -0.75 4.56 4.55 2qadE1 TYR 217 HB2 -0.14 0.05 0.04 -0.04 3.06 2.96 2qadE1 TYR 217 HB3 -0.18 -0.06 0.10 -0.04 2.98 2.81 2qadE1 TYR 217 HD2 -0.11 0.01 -0.09 -0.04 7.15 6.93 2qadE1 TYR 217 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.65 2qadE1 CYS 218 H -0.40 0.23 0.13 -0.55 8.50 7.91 2qadE1 CYS 218 HA -0.18 0.23 1.10 -0.75 4.58 4.98 2qadE1 CYS 218 HB2 -0.11 -0.02 0.08 -0.04 2.97 2.88 2qadE1 CYS 218 HB3 -0.09 0.12 -0.04 -0.04 2.97 2.92 2qadE1 ALA 219 H -0.17 0.25 0.14 -0.55 8.40 8.07 2qadE1 ALA 219 HA -0.24 0.00 0.42 -0.75 4.34 3.77 2qadE1 ALA 219 HB3 0.02 0.01 -0.09 -0.04 1.41 1.30 2qadE1 PRO 220 HA -0.00 0.13 0.48 -0.51 4.44 4.54 2qadE1 PRO 220 HB2 0.09 0.06 0.04 -0.04 2.28 2.42 2qadE1 PRO 220 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 2qadE1 PRO 220 HG2 0.03 0.02 -0.09 -0.04 2.03 1.95 2qadE1 PRO 220 HG3 -0.21 0.03 0.01 -0.04 2.03 1.82 2qadE1 PRO 220 HD2 -0.22 0.02 0.15 -0.04 3.68 3.59 2qadE1 PRO 220 HD3 -0.18 0.17 0.15 -0.04 3.65 3.74 2qadE1 ALA 221 H 0.06 0.10 0.13 -0.55 8.40 8.15 2qadE1 ALA 221 HA 0.04 0.04 0.44 -0.75 4.34 4.10 2qadE1 ALA 221 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2qadE1 GLY 222 H 0.01 0.18 0.28 -0.55 8.43 8.36 2qadE1 GLY 222 HA2 -0.11 0.01 0.36 -0.51 4.01 3.75 2qadE1 GLY 222 HA3 -0.19 0.15 0.82 -0.51 4.01 4.28 2qadE1 PHE 223 H 0.18 0.56 0.10 -0.55 8.34 8.62 2qadE1 PHE 223 HA 0.01 0.11 1.12 -0.75 4.62 5.10 2qadE1 PHE 223 HB2 -0.02 0.02 -0.03 -0.04 3.15 3.08 2qadE1 PHE 223 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 2qadE1 PHE 223 HD2 0.01 0.05 -0.44 -0.04 7.28 6.85 2qadE1 PHE 223 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.23 2qadE1 PHE 223 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 2qadE1 ALA 224 H 0.18 0.67 0.38 -0.55 8.40 9.08 2qadE1 ALA 224 HA 0.07 0.18 0.92 -0.75 4.34 4.77 2qadE1 ALA 224 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2qadE1 ILE 225 H 0.08 0.27 0.09 -0.55 8.25 8.14 2qadE1 ILE 225 HA 0.14 0.19 0.89 -0.75 4.18 4.64 2qadE1 ILE 225 HB 0.14 -0.03 -0.23 -0.04 1.89 1.73 2qadE1 ILE 225 HG12 0.07 -0.04 -0.19 -0.04 1.49 1.29 2qadE1 ILE 225 HG13 0.04 0.07 -0.12 -0.04 1.21 1.16 2qadE1 ILE 225 HG23 0.23 -0.01 -0.20 -0.04 0.93 0.90 2qadE1 ILE 225 HD13 -0.00 -0.07 -0.21 -0.04 0.88 0.55 2qadE1 LEU 226 H 0.16 0.32 0.25 -0.55 8.37 8.55 2qadE1 LEU 226 HA 0.07 0.29 1.12 -0.75 4.35 5.08 2qadE1 LEU 226 HB2 0.25 -0.03 0.11 -0.04 1.64 1.93 2qadE1 LEU 226 HB3 0.16 -0.00 -0.07 -0.04 1.64 1.69 2qadE1 LEU 226 HG 0.13 0.04 -0.30 -0.04 1.64 1.46 2qadE1 LEU 226 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 2qadE1 LEU 226 HD23 0.06 0.05 -0.21 -0.04 0.89 0.75 2qadE1 LYS 227 H -0.03 0.61 0.25 -0.55 8.42 8.69 2qadE1 LYS 227 HA -0.52 0.28 0.79 -0.75 4.32 4.12 2qadE1 LYS 227 HB2 -0.19 -0.06 -0.07 -0.04 1.87 1.50 2qadE1 LYS 227 HB3 -0.16 0.00 0.03 -0.04 1.79 1.61 2qadE1 LYS 227 HG2 -0.45 0.08 -0.25 -0.04 1.46 0.80 2qadE1 LYS 227 HG3 -0.80 -0.05 -0.09 -0.04 1.46 0.48 2qadE1 LYS 227 HD2 -0.18 0.00 -0.14 -0.04 1.69 1.33 2qadE1 LYS 227 HD3 -0.27 0.01 -0.11 -0.04 1.68 1.27 2qadE1 LYS 227 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 2qadE1 LYS 227 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.83 2qadE1 CYS 228 H -0.56 0.46 0.25 -0.55 8.50 8.10 2qadE1 CYS 228 HA -0.14 0.11 0.86 -0.75 4.58 4.66 2qadE1 CYS 228 HB2 0.07 0.02 -0.04 -0.04 2.97 2.98 2qadE1 CYS 228 HB3 -0.82 0.06 0.17 -0.04 2.97 2.35 2qadE1 ASN 229 H -0.13 0.52 0.03 -0.55 8.53 8.40 2qadE1 ASN 229 HA -0.17 0.18 0.84 -0.75 4.76 4.86 2qadE1 ASN 229 HB2 -0.08 0.11 0.22 -0.04 2.88 3.08 2qadE1 ASN 229 HB3 -0.08 -0.04 0.10 -0.04 2.79 2.73 2qadE1 ASN 229 HD21 -0.13 -0.04 -0.21 -0.04 7.03 6.61 2qadE1 ASN 229 HD22 -0.11 0.19 -0.07 -0.04 7.74 7.71 2qadE1 ASP 230 H -0.15 0.28 -0.21 -0.55 8.40 7.76 2qadE1 ASP 230 HA -0.00 0.17 0.96 -0.75 4.63 5.01 2qadE1 ASP 230 HB2 0.02 -0.02 -0.03 -0.04 2.71 2.64 2qadE1 ASP 230 HB3 0.09 0.16 -0.09 -0.04 2.70 2.82 2qadE1 LYS 231 H 0.03 0.14 0.10 -0.55 8.42 8.13 2qadE1 LYS 231 HA 0.06 -0.01 0.46 -0.75 4.32 4.08 2qadE1 LYS 231 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 2qadE1 LYS 231 HB3 0.03 -0.01 0.04 -0.04 1.79 1.82 2qadE1 LYS 231 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2qadE1 LYS 231 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2qadE1 LYS 231 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 2qadE1 LYS 231 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 2qadE1 LYS 231 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2qadE1 LYS 231 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2qadE1 LYS 232 H 0.09 0.05 0.17 -0.55 8.42 8.17 2qadE1 LYS 232 HA 0.09 0.02 0.33 -0.75 4.32 4.01 2qadE1 LYS 232 HB2 0.05 -0.09 -0.07 -0.04 1.87 1.71 2qadE1 LYS 232 HB3 0.06 0.15 0.19 -0.04 1.79 2.16 2qadE1 LYS 232 HG2 0.04 -0.01 0.02 -0.04 1.46 1.46 2qadE1 LYS 232 HG3 0.05 0.03 -0.04 -0.04 1.46 1.46 2qadE1 LYS 232 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2qadE1 LYS 232 HD3 0.03 -0.06 0.00 -0.04 1.68 1.62 2qadE1 LYS 232 HE2 0.03 0.04 -0.02 -0.04 2.99 2.99 2qadE1 LYS 232 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 2qadE1 PHE 233 H 0.27 0.07 0.01 -0.55 8.34 8.13 2qadE1 PHE 233 HA 0.08 0.10 0.48 -0.75 4.62 4.52 2qadE1 PHE 233 HB2 0.09 0.14 0.02 -0.04 3.15 3.36 2qadE1 PHE 233 HB3 0.21 -0.00 0.07 -0.04 3.06 3.30 2qadE1 PHE 233 HD2 0.20 0.05 -0.06 -0.04 7.28 7.42 2qadE1 PHE 233 HE2 0.07 0.32 -0.11 -0.04 7.38 7.61 2qadE1 PHE 233 HZ 0.25 0.02 -0.28 -0.04 7.32 7.27 2qadE1 ASN 234 H -0.15 0.19 0.16 -0.55 8.53 8.18 2qadE1 ASN 234 HA -0.10 0.09 0.44 -0.75 4.76 4.43 2qadE1 ASN 234 HB2 -0.11 0.01 0.22 -0.04 2.88 2.95 2qadE1 ASN 234 HB3 -0.34 0.05 0.19 -0.04 2.79 2.64 2qadE1 ASN 234 HD21 0.02 -0.09 0.07 -0.04 7.03 6.98 2qadE1 ASN 234 HD22 -0.00 0.23 0.18 -0.04 7.74 8.11 2qadE1 GLY 235 H -2.46 0.06 -0.38 -0.55 8.43 5.11 2qadE1 GLY 235 HA2 -0.17 0.04 0.25 -0.51 4.01 3.63 2qadE1 GLY 235 HA3 -0.19 0.17 0.75 -0.51 4.01 4.23 2qadE1 THR 236 H -0.39 0.20 -0.31 -0.55 8.28 7.23 2qadE1 THR 236 HA 0.15 0.12 0.53 -0.75 4.39 4.42 2qadE1 THR 236 HB 0.14 -0.12 -0.11 -0.04 4.32 4.19 2qadE1 THR 236 HG23 0.09 0.03 -0.08 -0.04 1.22 1.21 2qadE1 GLY 237 H 0.18 0.53 0.28 -0.55 8.43 8.87 2qadE1 GLY 237 HA2 0.09 0.00 0.46 -0.51 4.01 4.04 2qadE1 GLY 237 HA3 0.08 0.20 0.83 -0.51 4.01 4.62 2qadE1 PRO 238 HA -0.07 0.33 0.33 -0.51 4.44 4.52 2qadE1 PRO 238 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 2qadE1 PRO 238 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 2qadE1 PRO 238 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2qadE1 PRO 238 HG3 -0.01 -0.01 -0.06 -0.04 2.03 1.91 2qadE1 PRO 238 HD2 0.05 0.15 0.19 -0.04 3.68 4.03 2qadE1 PRO 238 HD3 0.04 0.05 0.22 -0.04 3.65 3.92 2qadE1 CYS 239 H -0.11 0.28 0.22 -0.55 8.50 8.34 2qadE1 CYS 239 HA 0.14 0.15 0.76 -0.75 4.58 4.88 2qadE1 CYS 239 HB2 0.26 0.08 -0.00 -0.04 2.97 3.27 2qadE1 CYS 239 HB3 0.09 0.04 -0.02 -0.04 2.97 3.04 2qadE1 THR 240 H 0.03 -0.01 0.10 -0.55 8.28 7.85 2qadE1 THR 240 HA -0.00 0.27 1.00 -0.75 4.39 4.91 2qadE1 THR 240 HB 0.01 0.03 0.01 -0.04 4.32 4.33 2qadE1 THR 240 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 2qadE1 ASN 241 H -0.00 -0.00 0.04 -0.55 8.53 8.02 2qadE1 ASN 241 HA -0.01 0.26 0.84 -0.75 4.76 5.09 2qadE1 ASN 241 HB2 -0.03 -0.00 0.11 -0.04 2.88 2.92 2qadE1 ASN 241 HB3 -0.02 0.07 0.18 -0.04 2.79 2.97 2qadE1 ASN 241 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 2qadE1 ASN 241 HD22 -0.00 0.02 0.08 -0.04 7.74 7.79 2qadE1 VAL 242 H -0.01 0.28 -0.35 -0.55 8.24 7.61 2qadE1 VAL 242 HA -0.02 0.14 0.67 -0.75 4.13 4.16 2qadE1 VAL 242 HB 0.04 -0.09 -0.15 -0.04 2.12 1.88 2qadE1 VAL 242 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 2qadE1 VAL 242 HG23 0.11 0.02 -0.19 -0.04 0.95 0.85 2qadE1 SER 243 H -0.01 0.49 0.30 -0.55 8.46 8.69 2qadE1 SER 243 HA -0.01 0.09 0.73 -0.75 4.49 4.54 2qadE1 SER 243 HB2 -0.03 0.04 0.03 -0.04 3.95 3.95 2qadE1 SER 243 HB3 -0.05 0.01 -0.06 -0.04 3.93 3.79 2qadE1 THR 244 H 0.01 0.13 0.18 -0.55 8.28 8.05 2qadE1 THR 244 HA 0.04 0.24 0.96 -0.75 4.39 4.88 2qadE1 THR 244 HB 0.03 0.08 0.13 -0.04 4.32 4.52 2qadE1 THR 244 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 2qadE1 VAL 245 H 0.06 0.60 0.34 -0.55 8.24 8.68 2qadE1 VAL 245 HA 0.03 0.16 0.64 -0.75 4.13 4.20 2qadE1 VAL 245 HB 0.06 -0.10 0.21 -0.04 2.12 2.24 2qadE1 VAL 245 HG13 0.06 0.00 -0.25 -0.04 0.97 0.74 2qadE1 VAL 245 HG23 0.14 0.01 -0.36 -0.04 0.95 0.71 2qadE1 GLN 246 H 0.02 0.05 0.23 -0.55 8.47 8.23 2qadE1 GLN 246 HA 0.02 0.20 0.98 -0.75 4.36 4.80 2qadE1 GLN 246 HB2 0.00 0.04 0.01 -0.04 2.15 2.16 2qadE1 GLN 246 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 2qadE1 GLN 246 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2qadE1 GLN 246 HG3 -0.02 -0.00 -0.19 -0.04 2.39 2.13 2qadE1 GLN 246 HE21 0.00 0.16 0.00 -0.04 6.97 7.10 2qadE1 GLN 246 HE22 -0.03 -0.08 0.01 -0.04 7.69 7.55 2qadE1 CYS 247 H -0.00 0.04 0.24 -0.55 8.50 8.23 2qadE1 CYS 247 HA -0.04 0.37 0.99 -0.75 4.58 5.14 2qadE1 CYS 247 HB2 -0.06 -0.05 -0.03 -0.04 2.97 2.79 2qadE1 CYS 247 HB3 -0.01 0.05 -0.07 -0.04 2.97 2.89 2qadE1 THR 248 H -0.01 0.37 0.20 -0.55 8.28 8.30 2qadE1 THR 248 HA 0.02 0.09 0.69 -0.75 4.39 4.44 2qadE1 THR 248 HB -0.46 0.09 0.10 -0.04 4.32 4.00 2qadE1 THR 248 HG23 -0.49 0.05 0.01 -0.04 1.22 0.74 2qadE1 HIS 249 H 0.43 0.08 0.13 -0.55 8.41 8.51 2qadE1 HIS 249 HA 0.10 0.00 0.44 -0.75 4.63 4.42 2qadE1 HIS 249 HB2 0.08 0.02 0.08 -0.04 3.26 3.40 2qadE1 HIS 249 HB3 0.10 -0.02 0.13 -0.04 3.20 3.36 2qadE1 HIS 249 HD2 0.07 -0.00 -0.02 -0.04 6.97 6.96 2qadE1 HIS 249 HE1 0.19 0.05 0.04 -0.04 7.75 7.99 2qadE1 GLY 250 H 0.22 0.03 0.13 -0.55 8.43 8.27 2qadE1 GLY 250 HA2 -0.19 0.13 0.25 -0.51 4.01 3.69 2qadE1 GLY 250 HA3 -0.03 -0.04 0.27 -0.51 4.01 3.71 2qadE1 ILE 251 H -0.21 0.45 0.41 -0.55 8.25 8.36 2qadE1 ILE 251 HA -0.16 0.18 0.99 -0.75 4.18 4.44 2qadE1 ILE 251 HB -0.12 -0.06 0.06 -0.04 1.89 1.72 2qadE1 ILE 251 HG12 -0.19 0.18 -0.03 -0.04 1.49 1.41 2qadE1 ILE 251 HG13 -0.11 -0.11 -0.01 -0.04 1.21 0.94 2qadE1 ILE 251 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2qadE1 ILE 251 HD13 -0.26 0.01 -0.02 -0.04 0.88 0.56 2qadE1 ARG 252 H -0.03 0.27 0.18 -0.55 8.46 8.33 2qadE1 ARG 252 HA -0.03 0.19 0.82 -0.75 4.34 4.56 2qadE1 ARG 252 HB2 -0.00 0.23 0.25 -0.04 1.90 2.34 2qadE1 ARG 252 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 2qadE1 ARG 252 HG2 -0.04 0.11 -0.12 -0.04 1.67 1.58 2qadE1 ARG 252 HG3 -0.05 -0.08 -0.16 -0.04 1.67 1.34 2qadE1 ARG 252 HD2 -0.02 0.04 0.05 -0.04 3.22 3.26 2qadE1 ARG 252 HD3 -0.03 0.00 0.01 -0.04 3.22 3.17 2qadE1 PRO 253 HA 0.23 0.06 0.32 -0.51 4.44 4.55 2qadE1 PRO 253 HB2 0.16 -0.02 0.14 -0.04 2.28 2.52 2qadE1 PRO 253 HB3 -0.16 -0.00 0.02 -0.04 2.02 1.84 2qadE1 PRO 253 HG2 0.09 -0.07 0.03 -0.04 2.03 2.03 2qadE1 PRO 253 HG3 0.01 0.13 0.03 -0.04 2.03 2.16 2qadE1 PRO 253 HD2 -0.03 0.11 -0.03 -0.04 3.68 3.70 2qadE1 PRO 253 HD3 -0.07 0.18 -0.09 -0.04 3.65 3.63 2qadE1 VAL 254 H 0.23 0.48 0.22 -0.55 8.24 8.62 2qadE1 VAL 254 HA 0.17 0.08 0.53 -0.75 4.13 4.15 2qadE1 VAL 254 HB 0.07 -0.05 0.21 -0.04 2.12 2.31 2qadE1 VAL 254 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 2qadE1 VAL 254 HG23 0.06 0.10 -0.13 -0.04 0.95 0.93 2qadE1 VAL 255 H 0.19 0.24 0.18 -0.55 8.24 8.29 2qadE1 VAL 255 HA -0.31 0.06 0.72 -0.75 4.13 3.84 2qadE1 VAL 255 HB 0.08 -0.01 0.20 -0.04 2.12 2.34 2qadE1 VAL 255 HG13 -0.92 -0.02 -0.14 -0.04 0.97 -0.15 2qadE1 VAL 255 HG23 -0.59 0.03 -0.04 -0.04 0.95 0.31 2qadE1 SER 256 H -0.15 0.29 0.21 -0.55 8.46 8.27 2qadE1 SER 256 HA 0.09 0.14 0.70 -0.75 4.49 4.66 2qadE1 SER 256 HB2 0.24 0.19 0.17 -0.04 3.95 4.51 2qadE1 SER 256 HB3 0.15 -0.07 -0.16 -0.04 3.93 3.82 2qadE1 THR 257 H 0.21 0.45 0.28 -0.55 8.28 8.67 2qadE1 THR 257 HA 0.02 0.07 1.03 -0.75 4.39 4.75 2qadE1 THR 257 HB 0.06 -0.00 0.11 -0.04 4.32 4.44 2qadE1 THR 257 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.03 2qadE1 GLN 258 H 0.04 0.27 0.19 -0.55 8.47 8.42 2qadE1 GLN 258 HA 0.02 0.10 0.47 -0.75 4.36 4.19 2qadE1 GLN 258 HB2 0.14 0.11 -0.04 -0.04 2.15 2.32 2qadE1 GLN 258 HB3 0.15 -0.04 0.09 -0.04 2.02 2.18 2qadE1 GLN 258 HG2 0.01 0.11 0.01 -0.04 2.40 2.49 2qadE1 GLN 258 HG3 0.12 0.01 -0.25 -0.04 2.39 2.23 2qadE1 GLN 258 HE21 0.10 0.02 -0.10 -0.04 6.97 6.94 2qadE1 GLN 258 HE22 0.03 0.19 -0.05 -0.04 7.69 7.81 2qadE1 LEU 259 H -0.05 0.82 -0.55 -0.55 8.37 8.05 2qadE1 LEU 259 HA -0.00 0.12 0.99 -0.75 4.35 4.70 2qadE1 LEU 259 HB2 -0.66 0.02 0.04 -0.04 1.64 0.99 2qadE1 LEU 259 HB3 -0.19 0.02 -0.00 -0.04 1.64 1.43 2qadE1 LEU 259 HG -0.16 -0.06 -0.38 -0.04 1.64 0.99 2qadE1 LEU 259 HD13 -0.52 -0.02 -0.08 -0.04 0.93 0.27 2qadE1 LEU 259 HD23 0.17 0.03 0.03 -0.04 0.89 1.08 2qadE1 LEU 260 H -0.00 0.56 0.13 -0.55 8.37 8.52 2qadE1 LEU 260 HA -0.02 0.13 0.69 -0.75 4.35 4.40 2qadE1 LEU 260 HB2 0.01 -0.09 -0.01 -0.04 1.64 1.52 2qadE1 LEU 260 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 2qadE1 LEU 260 HG -0.00 -0.11 -0.31 -0.04 1.64 1.18 2qadE1 LEU 260 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 2qadE1 LEU 260 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 2qadE1 LEU 261 H 0.00 0.23 0.16 -0.55 8.37 8.22 2qadE1 LEU 261 HA -0.03 0.29 1.08 -0.75 4.35 4.94 2qadE1 LEU 261 HB2 -0.02 -0.00 0.00 -0.04 1.64 1.58 2qadE1 LEU 261 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.48 2qadE1 LEU 261 HG -0.13 -0.02 -0.21 -0.04 1.64 1.23 2qadE1 LEU 261 HD13 -0.10 0.11 -0.55 -0.04 0.93 0.34 2qadE1 LEU 261 HD23 -0.23 0.00 -0.13 -0.04 0.89 0.49 2qadE1 ASN 262 H -0.02 0.36 0.30 -0.55 8.53 8.63 2qadE1 ASN 262 HA -0.00 -0.02 0.42 -0.75 4.76 4.40 2qadE1 ASN 262 HB2 0.00 0.10 -0.00 -0.04 2.88 2.94 2qadE1 ASN 262 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 2qadE1 ASN 262 HD21 -0.04 0.02 0.00 -0.04 7.03 6.98 2qadE1 ASN 262 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.68 2qadE1 GLY 263 H 0.02 0.05 -0.14 -0.55 8.43 7.81 2qadE1 GLY 263 HA2 0.04 0.17 0.90 -0.51 4.01 4.61 2qadE1 GLY 263 HA3 0.05 0.04 0.22 -0.51 4.01 3.82 2qadE1 SER 264 H 0.11 0.12 0.14 -0.55 8.46 8.28 2qadE1 SER 264 HA 0.09 0.07 0.57 -0.75 4.49 4.47 2qadE1 SER 264 HB2 0.17 0.04 0.09 -0.04 3.95 4.21 2qadE1 SER 264 HB3 0.28 0.00 0.10 -0.04 3.93 4.28 2qadE1 LEU 265 H 0.07 0.09 0.14 -0.55 8.37 8.12 2qadE1 LEU 265 HA 0.04 0.24 0.90 -0.75 4.35 4.78 2qadE1 LEU 265 HB2 0.03 0.01 -0.07 -0.04 1.64 1.56 2qadE1 LEU 265 HB3 0.02 0.26 0.07 -0.04 1.64 1.95 2qadE1 LEU 265 HG 0.03 0.07 -0.38 -0.04 1.64 1.32 2qadE1 LEU 265 HD13 0.03 -0.05 -0.01 -0.04 0.93 0.85 2qadE1 LEU 265 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.55 2qadE1 ALA 266 H 0.02 0.52 0.20 -0.55 8.40 8.60 2qadE1 ALA 266 HA 0.05 0.03 0.71 -0.75 4.34 4.37 2qadE1 ALA 266 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 2qadE1 GLU 267 H 0.03 0.06 0.17 -0.55 8.60 8.31 2qadE1 GLU 267 HA 0.01 0.14 0.51 -0.75 4.29 4.20 2qadE1 GLU 267 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 2qadE1 GLU 267 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2qadE1 GLU 267 HG2 0.03 -0.04 0.15 -0.04 2.34 2.44 2qadE1 GLU 267 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2qadE1 GLU 268 H 0.02 -0.07 -0.09 -0.55 8.60 7.91 2qadE1 GLU 268 HA 0.01 0.16 0.58 -0.75 4.29 4.28 2qadE1 GLU 268 HB2 0.02 -0.03 0.20 -0.04 2.09 2.23 2qadE1 GLU 268 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 2qadE1 GLU 268 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 2qadE1 GLU 268 HG3 0.02 -0.08 0.01 -0.04 2.34 2.24 2qadE1 GLU 269 H 0.01 0.04 0.07 -0.55 8.60 8.17 2qadE1 GLU 269 HA -0.01 0.20 0.73 -0.75 4.29 4.46 2qadE1 GLU 269 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.18 2qadE1 GLU 269 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 2qadE1 GLU 269 HG2 0.01 -0.17 0.08 -0.04 2.34 2.22 2qadE1 GLU 269 HG3 0.01 0.21 -0.06 -0.04 2.34 2.46 2qadE1 ILE 270 H -0.02 0.09 0.13 -0.55 8.25 7.90 2qadE1 ILE 270 HA -0.02 0.16 0.53 -0.75 4.18 4.10 2qadE1 ILE 270 HB -0.03 0.01 -0.03 -0.04 1.89 1.80 2qadE1 ILE 270 HG12 -0.08 0.02 -0.04 -0.04 1.49 1.35 2qadE1 ILE 270 HG13 -0.05 -0.08 0.06 -0.04 1.21 1.10 2qadE1 ILE 270 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2qadE1 ILE 270 HD13 -0.04 0.04 0.06 -0.04 0.88 0.89 2qadE1 VAL 271 H -0.01 0.59 0.23 -0.55 8.24 8.49 2qadE1 VAL 271 HA 0.01 0.17 0.96 -0.75 4.13 4.52 2qadE1 VAL 271 HB -0.04 -0.02 0.15 -0.04 2.12 2.17 2qadE1 VAL 271 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 2qadE1 VAL 271 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 2qadE1 ILE 272 H 0.05 0.20 0.06 -0.55 8.25 8.01 2qadE1 ILE 272 HA 0.07 0.19 0.93 -0.75 4.18 4.62 2qadE1 ILE 272 HB 0.26 0.01 -0.15 -0.04 1.89 1.98 2qadE1 ILE 272 HG12 0.05 -0.06 0.04 -0.04 1.49 1.48 2qadE1 ILE 272 HG13 0.14 0.02 0.09 -0.04 1.21 1.41 2qadE1 ILE 272 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2qadE1 ILE 272 HD13 0.04 0.05 -0.25 -0.04 0.88 0.68 2qadE1 ARG 273 H 0.09 0.74 0.33 -0.55 8.46 9.06 2qadE1 ARG 273 HA 0.16 0.21 0.94 -0.75 4.34 4.90 2qadE1 ARG 273 HB2 0.01 -0.03 0.09 -0.04 1.90 1.94 2qadE1 ARG 273 HB3 0.12 -0.02 0.04 -0.04 1.80 1.90 2qadE1 ARG 273 HG2 0.02 0.16 -0.05 -0.04 1.67 1.76 2qadE1 ARG 273 HG3 -0.04 -0.06 -0.33 -0.04 1.67 1.19 2qadE1 ARG 273 HD2 -0.23 -0.08 -0.04 -0.04 3.22 2.83 2qadE1 ARG 273 HD3 -0.11 0.05 -0.07 -0.04 3.22 3.05 2qadE1 SER 274 H -0.10 0.35 0.18 -0.55 8.46 8.34 2qadE1 SER 274 HA -0.07 0.13 0.66 -0.75 4.49 4.45 2qadE1 SER 274 HB2 -0.48 0.09 -0.23 -0.04 3.95 3.29 2qadE1 SER 274 HB3 -1.65 -0.04 -0.23 -0.04 3.93 1.97 2qadE1 GLU 275 H -0.98 0.20 0.11 -0.55 8.60 7.39 2qadE1 GLU 275 HA -1.27 0.12 0.71 -0.75 4.29 3.09 2qadE1 GLU 275 HB2 -2.24 0.00 0.11 -0.04 2.09 -0.08 2qadE1 GLU 275 HB3 -0.80 -0.01 0.10 -0.04 1.99 1.24 2qadE1 GLU 275 HG2 -0.48 0.01 -0.07 -0.04 2.34 1.77 2qadE1 GLU 275 HG3 -0.98 -0.03 0.06 -0.04 2.34 1.34 2qadE1 ASN 276 H -0.46 0.20 -0.00 -0.55 8.53 7.72 2qadE1 ASN 276 HA -0.19 0.14 0.57 -0.75 4.76 4.53 2qadE1 ASN 276 HB2 -0.18 0.11 -0.13 -0.04 2.88 2.63 2qadE1 ASN 276 HB3 -0.16 -0.01 0.12 -0.04 2.79 2.70 2qadE1 ASN 276 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 2qadE1 ASN 276 HD22 -0.07 0.03 -0.00 -0.04 7.74 7.66 2qadE1 PHE 277 H -0.02 0.20 0.02 -0.55 8.34 7.99 2qadE1 PHE 277 HA 0.07 0.16 0.38 -0.75 4.62 4.48 2qadE1 PHE 277 HB2 -0.16 -0.05 0.09 -0.04 3.15 2.99 2qadE1 PHE 277 HB3 -0.33 0.08 -0.08 -0.04 3.06 2.68 2qadE1 PHE 277 HD2 0.10 -0.01 -0.05 -0.04 7.28 7.28 2qadE1 PHE 277 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 2qadE1 PHE 277 HZ 0.04 0.23 -0.16 -0.04 7.32 7.40 2qadE1 THR 278 H 0.06 0.02 -0.08 -0.55 8.28 7.73 2qadE1 THR 278 HA 0.11 0.12 0.31 -0.75 4.39 4.18 2qadE1 THR 278 HB 0.01 -0.04 -0.02 -0.04 4.32 4.23 2qadE1 THR 278 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 2qadE1 ASN 279 H -0.00 -0.02 -0.41 -0.55 8.53 7.55 2qadE1 ASN 279 HA -0.01 0.03 0.63 -0.75 4.76 4.66 2qadE1 ASN 279 HB2 -0.05 -0.01 0.07 -0.04 2.88 2.84 2qadE1 ASN 279 HB3 -0.08 0.11 0.14 -0.04 2.79 2.92 2qadE1 ASN 279 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 2qadE1 ASN 279 HD22 -0.09 0.02 -0.02 -0.04 7.74 7.60 2qadE1 ASN 280 H 0.00 0.17 0.21 -0.55 8.53 8.36 2qadE1 ASN 280 HA 0.02 0.22 0.46 -0.75 4.76 4.70 2qadE1 ASN 280 HB2 -0.04 0.06 -0.05 -0.04 2.88 2.80 2qadE1 ASN 280 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2qadE1 ASN 280 HD21 -0.02 0.02 0.13 -0.04 7.03 7.13 2qadE1 ASN 280 HD22 -0.01 -0.02 0.18 -0.04 7.74 7.85 2qadE1 ALA 281 H -0.03 -0.03 -0.32 -0.55 8.40 7.47 2qadE1 ALA 281 HA -0.03 0.21 0.70 -0.75 4.34 4.47 2qadE1 ALA 281 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2qadE1 LYS 282 H -0.05 0.31 -0.34 -0.55 8.42 7.78 2qadE1 LYS 282 HA -0.10 0.06 0.82 -0.75 4.32 4.35 2qadE1 LYS 282 HB2 -0.15 0.32 0.19 -0.04 1.87 2.19 2qadE1 LYS 282 HB3 -0.28 -0.07 0.06 -0.04 1.79 1.46 2qadE1 LYS 282 HG2 -0.13 -0.08 -0.09 -0.04 1.46 1.12 2qadE1 LYS 282 HG3 -0.25 -0.07 0.02 -0.04 1.46 1.12 2qadE1 LYS 282 HD2 -0.29 -0.04 0.04 -0.04 1.69 1.36 2qadE1 LYS 282 HD3 -0.14 0.08 0.07 -0.04 1.68 1.64 2qadE1 LYS 282 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 2qadE1 LYS 282 HE3 -0.09 -0.00 -0.10 -0.04 2.99 2.75 2qadE1 THR 283 H -0.08 0.02 0.19 -0.55 8.28 7.86 2qadE1 THR 283 HA 0.01 0.20 0.48 -0.75 4.39 4.32 2qadE1 THR 283 HB 0.04 0.03 0.08 -0.04 4.32 4.42 2qadE1 THR 283 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 2qadE1 ILE 284 H 0.06 0.52 0.12 -0.55 8.25 8.40 2qadE1 ILE 284 HA 0.04 0.23 0.97 -0.75 4.18 4.66 2qadE1 ILE 284 HB 0.11 -0.10 0.08 -0.04 1.89 1.94 2qadE1 ILE 284 HG12 0.12 -0.03 -0.23 -0.04 1.49 1.31 2qadE1 ILE 284 HG13 0.24 -0.01 -0.17 -0.04 1.21 1.23 2qadE1 ILE 284 HG23 0.19 0.01 -0.25 -0.04 0.93 0.84 2qadE1 ILE 284 HD13 0.23 0.03 -0.18 -0.04 0.88 0.92 2qadE1 ILE 285 H 0.15 0.38 0.19 -0.55 8.25 8.42 2qadE1 ILE 285 HA 0.07 0.03 0.63 -0.75 4.18 4.16 2qadE1 ILE 285 HB 0.09 0.02 0.18 -0.04 1.89 2.14 2qadE1 ILE 285 HG12 0.26 -0.04 -0.04 -0.04 1.49 1.63 2qadE1 ILE 285 HG13 0.20 -0.00 -0.07 -0.04 1.21 1.30 2qadE1 ILE 285 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2qadE1 ILE 285 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 2qadE1 VAL 286 H 0.04 0.53 0.37 -0.55 8.24 8.64 2qadE1 VAL 286 HA 0.02 0.17 0.92 -0.75 4.13 4.49 2qadE1 VAL 286 HB 0.03 -0.00 0.26 -0.04 2.12 2.36 2qadE1 VAL 286 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 2qadE1 VAL 286 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 2qadE1 GLN 287 H -0.02 0.67 0.26 -0.55 8.47 8.84 2qadE1 GLN 287 HA -0.01 0.12 0.92 -0.75 4.36 4.63 2qadE1 GLN 287 HB2 -0.08 -0.02 0.05 -0.04 2.15 2.06 2qadE1 GLN 287 HB3 -0.06 -0.01 0.22 -0.04 2.02 2.13 2qadE1 GLN 287 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 2qadE1 GLN 287 HG3 -0.00 0.10 0.10 -0.04 2.39 2.54 2qadE1 GLN 287 HE21 0.15 -0.06 -0.25 -0.04 6.97 6.77 2qadE1 GLN 287 HE22 0.06 -0.17 -0.30 -0.04 7.69 7.24 2qadE1 LEU 288 H -0.01 0.62 0.36 -0.55 8.37 8.80 2qadE1 LEU 288 HA -0.04 0.02 0.55 -0.75 4.35 4.12 2qadE1 LEU 288 HB2 -0.01 0.17 -0.02 -0.04 1.64 1.75 2qadE1 LEU 288 HB3 -0.03 -0.14 0.01 -0.04 1.64 1.44 2qadE1 LEU 288 HG -0.02 -0.01 -0.12 -0.04 1.64 1.45 2qadE1 LEU 288 HD13 0.01 0.03 -0.22 -0.04 0.93 0.72 2qadE1 LEU 288 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.62 2qadE1 ASN 289 H -0.03 0.08 0.10 -0.55 8.53 8.14 2qadE1 ASN 289 HA 0.00 0.15 0.89 -0.75 4.76 5.05 2qadE1 ASN 289 HB2 -0.00 0.29 -0.19 -0.04 2.88 2.94 2qadE1 ASN 289 HB3 -0.01 -0.07 -0.49 -0.04 2.79 2.17 2qadE1 ASN 289 HD21 -0.02 -0.13 -0.06 -0.04 7.03 6.78 2qadE1 ASN 289 HD22 -0.01 0.27 -0.01 -0.04 7.74 7.95 2qadE1 GLU 290 H -0.02 0.03 -0.05 -0.55 8.60 8.01 2qadE1 GLU 290 HA -0.01 0.15 0.73 -0.75 4.29 4.41 2qadE1 GLU 290 HB2 -0.02 0.10 -0.10 -0.04 2.09 2.03 2qadE1 GLU 290 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2qadE1 GLU 290 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.17 2qadE1 GLU 290 HG3 -0.01 0.03 -0.35 -0.04 2.34 1.96 2qadE1 SER 291 H 0.00 0.14 -0.00 -0.55 8.46 8.05 2qadE1 SER 291 HA 0.01 0.25 0.35 -0.75 4.49 4.35 2qadE1 SER 291 HB2 0.00 -0.07 -0.15 -0.04 3.95 3.70 2qadE1 SER 291 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2qadE1 VAL 292 H 0.04 0.36 0.29 -0.55 8.24 8.38 2qadE1 VAL 292 HA 0.03 0.11 0.85 -0.75 4.13 4.36 2qadE1 VAL 292 HB 0.18 -0.00 0.12 -0.04 2.12 2.37 2qadE1 VAL 292 HG13 0.13 0.00 -0.03 -0.04 0.97 1.03 2qadE1 VAL 292 HG23 0.10 0.03 -0.05 -0.04 0.95 1.00 2qadE1 VAL 293 H -0.00 0.10 0.19 -0.55 8.24 7.98 2qadE1 VAL 293 HA -0.04 0.22 0.79 -0.75 4.13 4.35 2qadE1 VAL 293 HB -0.02 -0.07 0.10 -0.04 2.12 2.08 2qadE1 VAL 293 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 2qadE1 VAL 293 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.84 2qadE1 ILE 294 H -0.08 0.56 0.38 -0.55 8.25 8.56 2qadE1 ILE 294 HA -0.10 0.40 1.12 -0.75 4.18 4.85 2qadE1 ILE 294 HB -0.16 -0.02 -0.11 -0.04 1.89 1.56 2qadE1 ILE 294 HG12 -0.13 -0.07 -0.22 -0.04 1.49 1.03 2qadE1 ILE 294 HG13 -0.14 0.14 -0.09 -0.04 1.21 1.08 2qadE1 ILE 294 HG23 -0.17 0.03 -0.03 -0.04 0.93 0.73 2qadE1 ILE 294 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.51 2qadE1 ASN 295 H -0.07 0.56 0.31 -0.55 8.53 8.78 2qadE1 ASN 295 HA -0.08 0.26 1.15 -0.75 4.76 5.33 2qadE1 ASN 295 HB2 -0.03 -0.07 0.23 -0.04 2.88 2.97 2qadE1 ASN 295 HB3 -0.04 0.05 0.04 -0.04 2.79 2.80 2qadE1 ASN 295 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.86 2qadE1 ASN 295 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.63 2qadE1 CYS 296 H -0.13 0.47 0.26 -0.55 8.50 8.55 2qadE1 CYS 296 HA -0.13 0.29 1.09 -0.75 4.58 5.07 2qadE1 CYS 296 HB2 -0.20 0.01 0.05 -0.04 2.97 2.80 2qadE1 CYS 296 HB3 -0.29 -0.01 -0.05 -0.04 2.97 2.57 2qadE1 THR 297 H -0.25 0.39 0.29 -0.55 8.28 8.17 2qadE1 THR 297 HA -0.10 0.29 0.80 -0.75 4.39 4.62 2qadE1 THR 297 HB -0.09 0.05 -0.11 -0.04 4.32 4.13 2qadE1 THR 297 HG23 -0.24 -0.00 -0.15 -0.04 1.22 0.79 2qadE1 ARG 298 H 0.06 0.58 0.30 -0.55 8.46 8.85 2qadE1 ARG 298 HA 0.02 0.19 1.06 -0.75 4.34 4.86 2qadE1 ARG 298 HB2 0.13 -0.07 -0.00 -0.04 1.90 1.92 2qadE1 ARG 298 HB3 0.07 -0.08 0.17 -0.04 1.80 1.93 2qadE1 ARG 298 HG2 0.04 0.16 -0.21 -0.04 1.67 1.62 2qadE1 ARG 298 HG3 0.04 0.01 -0.25 -0.04 1.67 1.42 2qadE1 ARG 298 HD2 0.00 0.07 -0.09 -0.04 3.22 3.16 2qadE1 ARG 298 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.05 2qadE1 PRO 299 HA 0.05 0.01 0.33 -0.51 4.44 4.33 2qadE1 PRO 299 HB2 0.07 -0.15 0.02 -0.04 2.28 2.18 2qadE1 PRO 299 HB3 0.15 0.05 0.09 -0.04 2.02 2.27 2qadE1 PRO 299 HG2 0.09 0.04 0.12 -0.04 2.03 2.24 2qadE1 PRO 299 HG3 0.20 0.06 0.09 -0.04 2.03 2.33 2qadE1 PRO 299 HD2 0.07 0.22 0.44 -0.04 3.68 4.38 2qadE1 PRO 299 HD3 0.10 0.18 0.13 -0.04 3.65 4.01 2qadE1 ASN 300 H 0.03 0.13 0.10 -0.55 8.53 8.26 2qadE1 ASN 300 HA 0.02 0.28 0.81 -0.75 4.76 5.12 2qadE1 ASN 300 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 2qadE1 ASN 300 HB3 0.02 -0.00 0.13 -0.04 2.79 2.89 2qadE1 ASN 300 HD21 0.01 -0.06 0.08 -0.04 7.03 7.02 2qadE1 ASN 300 HD22 0.01 -0.05 0.16 -0.04 7.74 7.83 2qadE1 ASN 301 H 0.04 0.19 -0.60 -0.55 8.53 7.61 2qadE1 ASN 301 HA 0.02 0.11 0.24 -0.75 4.76 4.38 2qadE1 ASN 301 HB2 0.04 0.04 -0.02 -0.04 2.88 2.90 2qadE1 ASN 301 HB3 0.02 0.01 -0.05 -0.04 2.79 2.74 2qadE1 ASN 301 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2qadE1 ASN 301 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 2qadE1 ASN 302 H 0.02 0.09 -0.47 -0.55 8.53 7.62 2qadE1 ASN 302 HA 0.01 0.01 -0.03 -0.75 4.76 4.00 2qadE1 ASN 302 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 2qadE1 ASN 302 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.67 2qadE1 ASN 302 HD21 0.02 0.17 -0.07 -0.04 7.03 7.11 2qadE1 ASN 302 HD22 0.01 0.03 -0.01 -0.04 7.74 7.74 2qadE1 THR 303 H 0.01 0.10 0.03 -0.55 8.28 7.87 2qadE1 THR 303 HA 0.01 0.06 0.59 -0.75 4.39 4.29 2qadE1 THR 303 HB 0.01 0.00 -0.11 -0.04 4.32 4.18 2qadE1 THR 303 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2qadE1 ARG 304 H 0.01 0.56 0.29 -0.55 8.46 8.77 2qadE1 ARG 304 HA 0.01 0.18 0.95 -0.75 4.34 4.72 2qadE1 ARG 304 HB2 0.01 0.04 0.29 -0.04 1.90 2.19 2qadE1 ARG 304 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 2qadE1 ARG 304 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 2qadE1 ARG 304 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 2qadE1 ARG 304 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 2qadE1 ARG 304 HD3 0.01 0.09 0.00 -0.04 3.22 3.27 2qadE1 LYS 305 H 0.01 0.20 -0.02 -0.55 8.42 8.07 2qadE1 LYS 305 HA 0.01 0.54 0.92 -0.75 4.32 5.04 2qadE1 LYS 305 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 2qadE1 LYS 305 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.70 2qadE1 LYS 305 HG2 0.01 0.00 -0.21 -0.04 1.46 1.23 2qadE1 LYS 305 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.18 2qadE1 LYS 305 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2qadE1 LYS 305 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.56 2qadE1 LYS 305 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 2qadE1 LYS 305 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 2qadE1 SER 306 H 0.02 0.22 0.28 -0.55 8.46 8.43 2qadE1 SER 306 HA 0.01 0.08 0.32 -0.75 4.49 4.15 2qadE1 SER 306 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2qadE1 SER 306 HB3 0.01 0.19 -0.17 -0.04 3.93 3.92 2qadE1 ILE 307 H 0.01 0.27 0.15 -0.55 8.25 8.13 2qadE1 ILE 307 HA 0.03 0.21 0.99 -0.75 4.18 4.65 2qadE1 ILE 307 HB 0.01 -0.05 0.00 -0.04 1.89 1.81 2qadE1 ILE 307 HG12 0.03 0.17 -0.12 -0.04 1.49 1.52 2qadE1 ILE 307 HG13 0.02 -0.20 -0.51 -0.04 1.21 0.47 2qadE1 ILE 307 HG23 0.00 0.12 -0.09 -0.04 0.93 0.92 2qadE1 ILE 307 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 2qadE1 ASN 308 H 0.03 0.17 0.15 -0.55 8.53 8.33 2qadE1 ASN 308 HA 0.01 0.07 0.72 -0.75 4.76 4.80 2qadE1 ASN 308 HB2 0.03 -0.00 0.17 -0.04 2.88 3.03 2qadE1 ASN 308 HB3 0.01 0.03 -0.06 -0.04 2.79 2.74 2qadE1 ASN 308 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 2qadE1 ASN 308 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2qadE1 ILE 309 H 0.00 0.20 0.22 -0.55 8.25 8.12 2qadE1 ILE 309 HA -0.01 0.19 0.87 -0.75 4.18 4.48 2qadE1 ILE 309 HB -0.00 -0.01 0.15 -0.04 1.89 1.99 2qadE1 ILE 309 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.48 2qadE1 ILE 309 HG13 -0.00 0.03 -0.16 -0.04 1.21 1.03 2qadE1 ILE 309 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2qadE1 ILE 309 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 2qadE1 GLY 312 H -0.01 0.34 0.17 -0.55 8.43 8.39 2qadE1 GLY 312 HA2 -0.00 0.06 0.30 -0.51 4.01 3.85 2qadE1 GLY 312 HA3 -0.00 0.11 0.43 -0.51 4.01 4.04 2qadE1 PRO 313 HA -0.01 0.04 0.65 -0.51 4.44 4.62 2qadE1 PRO 313 HB2 -0.00 0.04 0.07 -0.04 2.28 2.35 2qadE1 PRO 313 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2qadE1 PRO 313 HG2 -0.00 0.05 0.09 -0.04 2.03 2.14 2qadE1 PRO 313 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2qadE1 PRO 313 HD2 -0.00 0.14 0.23 -0.04 3.68 4.00 2qadE1 PRO 313 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 2qadE1 GLY 314 H -0.01 0.15 0.18 -0.55 8.43 8.21 2qadE1 GLY 314 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 2qadE1 GLY 314 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 2qadE1 ARG 315 H -0.01 0.20 -0.67 -0.55 8.46 7.43 2qadE1 ARG 315 HA -0.01 0.04 0.47 -0.75 4.34 4.09 2qadE1 ARG 315 HB2 -0.00 -0.06 -0.25 -0.04 1.90 1.54 2qadE1 ARG 315 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 2qadE1 ARG 315 HG2 -0.00 0.03 -0.42 -0.04 1.67 1.24 2qadE1 ARG 315 HG3 -0.01 0.36 -0.04 -0.04 1.67 1.94 2qadE1 ARG 315 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 2qadE1 ARG 315 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2qadE1 ALA 316 H -0.02 0.09 0.18 -0.55 8.40 8.10 2qadE1 ALA 316 HA -0.11 0.14 0.77 -0.75 4.34 4.38 2qadE1 ALA 316 HB3 -0.18 -0.01 0.07 -0.04 1.41 1.26 2qadE1 LEU 317 H -0.29 0.13 0.06 -0.55 8.37 7.72 2qadE1 LEU 317 HA -0.09 0.30 0.90 -0.75 4.35 4.70 2qadE1 LEU 317 HB2 -0.12 -0.04 0.19 -0.04 1.64 1.64 2qadE1 LEU 317 HB3 -0.06 0.03 0.05 -0.04 1.64 1.61 2qadE1 LEU 317 HG -0.09 -0.06 -0.15 -0.04 1.64 1.30 2qadE1 LEU 317 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 2qadE1 LEU 317 HD23 -0.04 0.06 -0.17 -0.04 0.89 0.70 2qadE1 TYR 318 H -0.02 0.21 0.05 -0.55 8.29 7.98 2qadE1 TYR 318 HA 0.00 0.18 0.87 -0.75 4.56 4.86 2qadE1 TYR 318 HB2 0.00 -0.00 0.01 -0.04 3.06 3.03 2qadE1 TYR 318 HB3 0.00 0.01 0.09 -0.04 2.98 3.04 2qadE1 TYR 318 HD2 0.00 0.03 -0.00 -0.04 7.15 7.14 2qadE1 TYR 318 HE2 0.00 0.01 -0.02 -0.04 6.85 6.79 2qadE1 THR 319 H 0.16 0.21 0.18 -0.55 8.28 8.27 2qadE1 THR 319 HA 0.06 0.35 1.04 -0.75 4.39 5.08 2qadE1 THR 319 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 2qadE1 THR 319 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 2qadE1 THR 320 H 0.03 0.44 0.27 -0.55 8.28 8.48 2qadE1 THR 320 HA 0.01 0.12 0.84 -0.75 4.39 4.61 2qadE1 THR 320 HB 0.01 0.04 0.00 -0.04 4.32 4.33 2qadE1 THR 320 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 2qadE1 GLY 321 H 0.01 0.22 0.17 -0.55 8.43 8.27 2qadE1 GLY 321 HA2 0.01 0.15 0.71 -0.51 4.01 4.37 2qadE1 GLY 321 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 2qadE1 GLU 322 H 0.01 0.41 0.12 -0.55 8.60 8.59 2qadE1 GLU 322 HA 0.00 0.08 0.71 -0.75 4.29 4.33 2qadE1 GLU 322 HB2 0.00 0.03 -0.14 -0.04 2.09 1.94 2qadE1 GLU 322 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 2qadE1 GLU 322 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.23 2qadE1 GLU 322 HG3 0.00 0.13 -0.22 -0.04 2.34 2.22 2qadE1 ILE 322 H 0.00 0.15 0.14 -0.55 8.25 7.99 2qadE1 ILE 322 HA 0.01 0.14 0.66 -0.75 4.18 4.23 2qadE1 ILE 322 HB 0.00 0.02 0.10 -0.04 1.89 1.97 2qadE1 ILE 322 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.30 2qadE1 ILE 322 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.10 2qadE1 ILE 322 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 2qadE1 ILE 322 HD13 0.00 0.01 -0.03 -0.04 0.88 0.83 2qadE1 ILE 323 H 0.01 0.37 0.32 -0.55 8.25 8.39 2qadE1 ILE 323 HA 0.01 0.20 0.99 -0.75 4.18 4.62 2qadE1 ILE 323 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 2qadE1 ILE 323 HG12 0.01 0.25 0.13 -0.04 1.49 1.83 2qadE1 ILE 323 HG13 0.01 -0.04 -0.32 -0.04 1.21 0.82 2qadE1 ILE 323 HG23 0.01 0.03 -0.16 -0.04 0.93 0.76 2qadE1 ILE 323 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 2qadE1 GLY 324 H 0.01 0.03 0.16 -0.55 8.43 8.08 2qadE1 GLY 324 HA2 0.01 0.23 0.90 -0.51 4.01 4.64 2qadE1 GLY 324 HA3 0.01 0.04 0.23 -0.51 4.01 3.78 2qadE1 ASP 325 H 0.02 0.19 0.13 -0.55 8.40 8.19 2qadE1 ASP 325 HA 0.01 0.10 0.58 -0.75 4.63 4.56 2qadE1 ASP 325 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2qadE1 ASP 325 HB3 0.02 0.03 0.27 -0.04 2.70 2.98 2qadE1 ILE 326 H 0.00 0.23 0.22 -0.55 8.25 8.16 2qadE1 ILE 326 HA 0.01 0.09 0.21 -0.75 4.18 3.74 2qadE1 ILE 326 HB -0.00 0.04 0.11 -0.04 1.89 1.99 2qadE1 ILE 326 HG12 -0.00 -0.06 -0.03 -0.04 1.49 1.36 2qadE1 ILE 326 HG13 -0.01 0.05 -0.28 -0.04 1.21 0.92 2qadE1 ILE 326 HG23 0.00 -0.01 0.06 -0.04 0.93 0.95 2qadE1 ILE 326 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 2qadE1 ARG 327 H 0.00 -0.04 -0.85 -0.55 8.46 7.02 2qadE1 ARG 327 HA -0.05 0.23 0.90 -0.75 4.34 4.66 2qadE1 ARG 327 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.82 2qadE1 ARG 327 HB3 -0.03 0.15 0.20 -0.04 1.80 2.07 2qadE1 ARG 327 HG2 -0.03 0.09 -0.16 -0.04 1.67 1.53 2qadE1 ARG 327 HG3 -0.01 -0.11 -0.13 -0.04 1.67 1.37 2qadE1 ARG 327 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 2qadE1 ARG 327 HD3 -0.02 0.23 0.04 -0.04 3.22 3.43 2qadE1 GLN 328 H 0.02 0.45 0.07 -0.55 8.47 8.46 2qadE1 GLN 328 HA 0.04 0.16 0.85 -0.75 4.36 4.65 2qadE1 GLN 328 HB2 0.04 -0.06 0.14 -0.04 2.15 2.23 2qadE1 GLN 328 HB3 0.04 0.04 0.28 -0.04 2.02 2.34 2qadE1 GLN 328 HG2 0.11 0.06 -0.36 -0.04 2.40 2.17 2qadE1 GLN 328 HG3 0.07 0.06 0.10 -0.04 2.39 2.58 2qadE1 GLN 328 HE21 0.03 -0.04 0.03 -0.04 6.97 6.94 2qadE1 GLN 328 HE22 0.07 0.05 -0.02 -0.04 7.69 7.75 2qadE1 ALA 329 H 0.10 0.33 0.14 -0.55 8.40 8.43 2qadE1 ALA 329 HA 0.12 0.23 1.02 -0.75 4.34 4.95 2qadE1 ALA 329 HB3 0.19 -0.01 -0.11 -0.04 1.41 1.45 2qadE1 HIS 330 H -0.19 0.38 0.30 -0.55 8.41 8.35 2qadE1 HIS 330 HA 0.06 0.14 0.66 -0.75 4.63 4.74 2qadE1 HIS 330 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 2qadE1 HIS 330 HB3 0.04 0.09 -0.02 -0.04 3.20 3.26 2qadE1 HIS 330 HD2 0.04 0.02 -0.19 -0.04 6.97 6.79 2qadE1 HIS 330 HE1 0.01 -0.04 -0.08 -0.04 7.75 7.59 2qadE1 CYS 331 H 0.09 0.47 0.31 -0.55 8.50 8.82 2qadE1 CYS 331 HA -0.03 0.45 1.09 -0.75 4.58 5.33 2qadE1 CYS 331 HB2 -0.02 -0.04 -0.06 -0.04 2.97 2.81 2qadE1 CYS 331 HB3 -0.06 -0.04 -0.17 -0.04 2.97 2.66 2qadE1 ASN 332 H -0.03 0.39 0.29 -0.55 8.53 8.64 2qadE1 ASN 332 HA -0.02 0.36 1.17 -0.75 4.76 5.51 2qadE1 ASN 332 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.90 2qadE1 ASN 332 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 2qadE1 ASN 332 HD21 0.05 -0.00 -0.07 -0.04 7.03 6.96 2qadE1 ASN 332 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.62 2qadE1 LEU 333 H -0.07 0.79 0.32 -0.55 8.37 8.87 2qadE1 LEU 333 HA -0.09 0.27 0.88 -0.75 4.35 4.66 2qadE1 LEU 333 HB2 -0.22 0.02 -0.06 -0.04 1.64 1.33 2qadE1 LEU 333 HB3 -0.20 -0.03 -0.11 -0.04 1.64 1.26 2qadE1 LEU 333 HG -0.20 0.04 -0.38 -0.04 1.64 1.06 2qadE1 LEU 333 HD13 -0.58 -0.00 -0.17 -0.04 0.93 0.13 2qadE1 LEU 333 HD23 -0.20 0.10 -0.08 -0.04 0.89 0.67 2qadE1 SER 334 H -0.02 0.25 0.17 -0.55 8.46 8.32 2qadE1 SER 334 HA -0.00 0.11 0.65 -0.75 4.49 4.49 2qadE1 SER 334 HB2 0.02 -0.22 0.13 -0.04 3.95 3.84 2qadE1 SER 334 HB3 0.00 0.12 0.16 -0.04 3.93 4.17 2qadE1 LYS 335 H 0.01 0.27 0.37 -0.55 8.42 8.51 2qadE1 LYS 335 HA 0.05 0.09 0.43 -0.75 4.32 4.13 2qadE1 LYS 335 HB2 0.02 0.09 0.23 -0.04 1.87 2.17 2qadE1 LYS 335 HB3 0.02 -0.02 0.24 -0.04 1.79 1.99 2qadE1 LYS 335 HG2 0.04 0.06 0.04 -0.04 1.46 1.56 2qadE1 LYS 335 HG3 0.05 -0.04 -0.29 -0.04 1.46 1.14 2qadE1 LYS 335 HD2 0.07 -0.04 0.13 -0.04 1.69 1.81 2qadE1 LYS 335 HD3 0.04 0.05 0.07 -0.04 1.68 1.79 2qadE1 LYS 335 HE2 0.06 0.02 0.31 -0.04 2.99 3.33 2qadE1 LYS 335 HE3 0.08 -0.04 1.34 -0.04 2.99 4.33 2qadE1 THR 336 H 0.02 0.10 -0.12 -0.55 8.28 7.73 2qadE1 THR 336 HA 0.02 0.10 0.31 -0.75 4.39 4.06 2qadE1 THR 336 HB 0.00 0.06 -0.04 -0.04 4.32 4.30 2qadE1 THR 336 HG23 0.01 0.02 0.03 -0.04 1.22 1.25 2qadE1 GLN 337 H 0.03 0.04 -0.18 -0.55 8.47 7.81 2qadE1 GLN 337 HA -0.02 0.08 0.41 -0.75 4.36 4.08 2qadE1 GLN 337 HB2 0.05 0.03 0.20 -0.04 2.15 2.39 2qadE1 GLN 337 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 2qadE1 GLN 337 HG2 -0.00 0.05 0.04 -0.04 2.40 2.45 2qadE1 GLN 337 HG3 0.01 -0.09 0.08 -0.04 2.39 2.36 2qadE1 GLN 337 HE21 -0.00 0.03 0.05 -0.04 6.97 7.01 2qadE1 GLN 337 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68 2qadE1 TRP 338 H 0.18 0.55 -0.07 -0.55 7.97 8.09 2qadE1 TRP 338 HA -0.17 0.02 0.32 -0.75 4.62 4.03 2qadE1 TRP 338 HB2 -0.14 -0.03 0.04 -0.04 3.23 3.06 2qadE1 TRP 338 HB3 -0.14 0.10 0.07 -0.04 3.23 3.22 2qadE1 TRP 338 HD1 -0.21 0.05 -0.08 -0.04 7.22 6.93 2qadE1 TRP 338 HE1 -0.43 0.47 0.08 -0.04 10.20 10.28 2qadE1 TRP 338 HE3 -0.16 -0.05 -0.03 -0.04 7.59 7.31 2qadE1 TRP 338 HZ2 -0.70 0.04 -0.11 -0.04 7.44 6.62 2qadE1 TRP 338 HZ3 -0.15 -0.00 -0.06 -0.04 7.13 6.88 2qadE1 TRP 338 HH2 -0.16 0.03 -0.08 -0.04 7.19 6.94 2qadE1 GLU 339 H -0.00 0.50 -0.15 -0.55 8.60 8.40 2qadE1 GLU 339 HA -0.43 0.05 0.53 -0.75 4.29 3.68 2qadE1 GLU 339 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 2qadE1 GLU 339 HB3 -0.06 0.06 0.14 -0.04 1.99 2.10 2qadE1 GLU 339 HG2 -0.24 -0.08 -0.06 -0.04 2.34 1.92 2qadE1 GLU 339 HG3 0.10 0.01 0.07 -0.04 2.34 2.48 2qadE1 ASN 340 H -0.14 0.54 -0.03 -0.55 8.53 8.35 2qadE1 ASN 340 HA -0.18 -0.01 0.40 -0.75 4.76 4.22 2qadE1 ASN 340 HB2 -0.10 0.13 0.14 -0.04 2.88 3.01 2qadE1 ASN 340 HB3 -0.10 -0.04 0.07 -0.04 2.79 2.68 2qadE1 ASN 340 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.91 2qadE1 ASN 340 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 2qadE1 THR 341 H -0.37 0.26 -0.67 -0.55 8.28 6.95 2qadE1 THR 341 HA -0.28 0.06 0.60 -0.75 4.39 4.01 2qadE1 THR 341 HB -0.73 0.16 0.17 -0.04 4.32 3.87 2qadE1 THR 341 HG23 -0.45 -0.03 -0.12 -0.04 1.22 0.58 2qadE1 LEU 342 H -0.91 0.61 0.11 -0.55 8.37 7.64 2qadE1 LEU 342 HA -0.83 0.02 0.48 -0.75 4.35 3.27 2qadE1 LEU 342 HB2 -1.38 0.10 0.25 -0.04 1.64 0.57 2qadE1 LEU 342 HB3 -1.53 -0.06 0.01 -0.04 1.64 0.02 2qadE1 LEU 342 HG -1.58 0.14 0.11 -0.04 1.64 0.27 2qadE1 LEU 342 HD13 -0.60 0.05 0.03 -0.04 0.93 0.37 2qadE1 LEU 342 HD23 -1.20 -0.02 -0.02 -0.04 0.89 -0.38 2qadE1 GLU 343 H -0.75 0.60 -0.05 -0.55 8.60 7.86 2qadE1 GLU 343 HA -0.08 -0.00 0.32 -0.75 4.29 3.77 2qadE1 GLU 343 HB2 0.12 -0.03 0.10 -0.04 2.09 2.23 2qadE1 GLU 343 HB3 -0.39 0.04 0.10 -0.04 1.99 1.69 2qadE1 GLU 343 HG2 -0.23 0.08 0.01 -0.04 2.34 2.16 2qadE1 GLU 343 HG3 -0.08 0.01 -0.31 -0.04 2.34 1.92 2qadE1 GLN 344 H -0.28 0.25 -0.93 -0.55 8.47 6.96 2qadE1 GLN 344 HA -0.07 0.09 0.76 -0.75 4.36 4.39 2qadE1 GLN 344 HB2 -0.18 0.22 0.20 -0.04 2.15 2.34 2qadE1 GLN 344 HB3 -0.10 -0.12 0.04 -0.04 2.02 1.80 2qadE1 GLN 344 HG2 -0.12 0.19 0.05 -0.04 2.40 2.48 2qadE1 GLN 344 HG3 -0.10 -0.04 0.06 -0.04 2.39 2.27 2qadE1 GLN 344 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 2qadE1 GLN 344 HE22 -0.05 -0.00 0.03 -0.04 7.69 7.63 2qadE1 ILE 345 H -0.21 0.46 0.06 -0.55 8.25 8.01 2qadE1 ILE 345 HA -0.07 0.03 0.52 -0.75 4.18 3.90 2qadE1 ILE 345 HB -0.03 0.08 0.11 -0.04 1.89 2.01 2qadE1 ILE 345 HG12 -0.16 -0.08 -0.02 -0.04 1.49 1.19 2qadE1 ILE 345 HG13 -0.29 0.38 0.19 -0.04 1.21 1.44 2qadE1 ILE 345 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2qadE1 ILE 345 HD13 -0.32 -0.02 -0.07 -0.04 0.88 0.43 2qadE1 ALA 346 H 0.02 0.63 -0.04 -0.55 8.40 8.46 2qadE1 ALA 346 HA 0.05 0.03 0.32 -0.75 4.34 3.98 2qadE1 ALA 346 HB3 0.29 0.03 -0.01 -0.04 1.41 1.67 2qadE1 ILE 347 H 0.01 0.21 -0.68 -0.55 8.25 7.23 2qadE1 ILE 347 HA 0.03 0.06 0.48 -0.75 4.18 4.00 2qadE1 ILE 347 HB -0.01 0.17 0.14 -0.04 1.89 2.15 2qadE1 ILE 347 HG12 0.02 0.58 0.26 -0.04 1.49 2.31 2qadE1 ILE 347 HG13 0.01 -0.07 0.09 -0.04 1.21 1.20 2qadE1 ILE 347 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2qadE1 ILE 347 HD13 0.05 -0.04 -0.01 -0.04 0.88 0.84 2qadE1 LYS 348 H -0.01 0.37 -0.16 -0.55 8.42 8.06 2qadE1 LYS 348 HA -0.01 0.07 0.43 -0.75 4.32 4.06 2qadE1 LYS 348 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 2qadE1 LYS 348 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 2qadE1 LYS 348 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2qadE1 LYS 348 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 2qadE1 LYS 348 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 2qadE1 LYS 348 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2qadE1 LYS 348 HE2 -0.00 0.27 0.08 -0.04 2.99 3.30 2qadE1 LYS 348 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2qadE1 LEU 349 H -0.02 0.39 -0.36 -0.55 8.37 7.84 2qadE1 LEU 349 HA 0.05 0.08 0.44 -0.75 4.35 4.16 2qadE1 LEU 349 HB2 -0.09 0.06 0.01 -0.04 1.64 1.58 2qadE1 LEU 349 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.32 2qadE1 LEU 349 HG -0.11 0.35 -0.07 -0.04 1.64 1.76 2qadE1 LEU 349 HD13 -0.72 -0.03 -0.19 -0.04 0.93 -0.05 2qadE1 LEU 349 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.56 2qadE1 LYS 350 H 0.03 0.57 -0.16 -0.55 8.42 8.30 2qadE1 LYS 350 HA 0.07 0.09 0.44 -0.75 4.32 4.17 2qadE1 LYS 350 HB2 0.04 0.10 0.16 -0.04 1.87 2.12 2qadE1 LYS 350 HB3 0.04 -0.09 0.01 -0.04 1.79 1.71 2qadE1 LYS 350 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2qadE1 LYS 350 HG3 0.05 0.07 0.05 -0.04 1.46 1.60 2qadE1 LYS 350 HD2 0.05 -0.07 0.01 -0.04 1.69 1.64 2qadE1 LYS 350 HD3 0.04 0.03 0.10 -0.04 1.68 1.81 2qadE1 LYS 350 HE2 0.04 0.37 0.12 -0.04 2.99 3.48 2qadE1 LYS 350 HE3 0.07 -0.16 0.03 -0.04 2.99 2.89 2qadE1 GLU 351 H 0.02 0.38 -0.55 -0.55 8.60 7.90 2qadE1 GLU 351 HA -0.00 0.03 0.63 -0.75 4.29 4.19 2qadE1 GLU 351 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 2qadE1 GLU 351 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.04 2qadE1 GLU 351 HG2 0.00 -0.08 -0.03 -0.04 2.34 2.19 2qadE1 GLU 351 HG3 0.01 0.32 0.05 -0.04 2.34 2.68 2qadE1 GLN 352 H 0.03 -0.06 -0.71 -0.55 8.47 7.19 2qadE1 GLN 352 HA -0.20 0.06 0.51 -0.75 4.36 3.97 2qadE1 GLN 352 HB2 -0.07 0.29 -0.24 -0.04 2.15 2.09 2qadE1 GLN 352 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 2qadE1 GLN 352 HG2 -0.35 0.07 0.11 -0.04 2.40 2.20 2qadE1 GLN 352 HG3 -0.69 -0.05 -0.03 -0.04 2.39 1.58 2qadE1 GLN 352 HE21 -0.45 -0.09 0.04 -0.04 6.97 6.43 2qadE1 GLN 352 HE22 -0.37 0.06 0.07 -0.04 7.69 7.42 2qadE1 PHE 353 H 0.22 0.38 0.18 -0.55 8.34 8.57 2qadE1 PHE 353 HA -0.05 0.16 0.90 -0.75 4.62 4.88 2qadE1 PHE 353 HB2 0.02 0.10 0.01 -0.04 3.15 3.25 2qadE1 PHE 353 HB3 0.01 -0.07 0.03 -0.04 3.06 2.99 2qadE1 PHE 353 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 2qadE1 PHE 353 HE2 0.07 0.01 -0.12 -0.04 7.38 7.29 2qadE1 PHE 353 HZ 0.28 0.10 -0.08 -0.04 7.32 7.59 2qadE1 GLY 354 H 0.08 0.15 0.09 -0.55 8.43 8.20 2qadE1 GLY 354 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 2qadE1 GLY 354 HA3 0.05 0.14 0.86 -0.51 4.01 4.54 2qadE1 ASN 355 H 0.02 0.10 0.19 -0.55 8.53 8.29 2qadE1 ASN 355 HA 0.03 0.16 0.61 -0.75 4.76 4.80 2qadE1 ASN 355 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 2qadE1 ASN 355 HB3 0.01 0.03 0.05 -0.04 2.79 2.85 2qadE1 ASN 355 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2qadE1 ASN 355 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2qadE1 ASN 356 H 0.02 -0.01 -0.05 -0.55 8.53 7.94 2qadE1 ASN 356 HA 0.01 0.14 0.53 -0.75 4.76 4.69 2qadE1 ASN 356 HB2 0.01 -0.07 0.08 -0.04 2.88 2.86 2qadE1 ASN 356 HB3 0.01 0.04 -0.00 -0.04 2.79 2.79 2qadE1 ASN 356 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2qadE1 ASN 356 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2qadE1 LYS 357 H 0.03 0.05 -0.66 -0.55 8.42 7.29 2qadE1 LYS 357 HA 0.02 0.03 0.39 -0.75 4.32 4.01 2qadE1 LYS 357 HB2 0.06 -0.05 -0.12 -0.04 1.87 1.72 2qadE1 LYS 357 HB3 0.06 0.13 -0.13 -0.04 1.79 1.81 2qadE1 LYS 357 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.30 2qadE1 LYS 357 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2qadE1 LYS 357 HD2 0.00 -0.10 -0.15 -0.04 1.69 1.40 2qadE1 LYS 357 HD3 0.02 -0.00 -0.14 -0.04 1.68 1.52 2qadE1 LYS 357 HE2 0.11 0.14 -0.12 -0.04 2.99 3.07 2qadE1 LYS 357 HE3 0.16 -0.03 -0.09 -0.04 2.99 3.00 2qadE1 THR 358 H -0.00 0.11 0.15 -0.55 8.28 7.99 2qadE1 THR 358 HA 0.01 0.22 0.95 -0.75 4.39 4.82 2qadE1 THR 358 HB -0.02 -0.07 0.14 -0.04 4.32 4.33 2qadE1 THR 358 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 2qadE1 ILE 359 H 0.03 0.16 0.15 -0.55 8.25 8.05 2qadE1 ILE 359 HA 0.05 0.27 1.00 -0.75 4.18 4.74 2qadE1 ILE 359 HB 0.10 -0.01 -0.08 -0.04 1.89 1.85 2qadE1 ILE 359 HG12 0.14 0.01 -0.00 -0.04 1.49 1.59 2qadE1 ILE 359 HG13 0.08 0.02 0.07 -0.04 1.21 1.34 2qadE1 ILE 359 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 2qadE1 ILE 359 HD13 0.20 -0.01 0.05 -0.04 0.88 1.08 2qadE1 ILE 360 H 0.01 0.44 0.32 -0.55 8.25 8.47 2qadE1 ILE 360 HA 0.12 0.19 0.91 -0.75 4.18 4.65 2qadE1 ILE 360 HB -0.02 -0.02 -0.00 -0.04 1.89 1.81 2qadE1 ILE 360 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.47 2qadE1 ILE 360 HG13 -0.02 -0.08 -0.75 -0.04 1.21 0.32 2qadE1 ILE 360 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 2qadE1 ILE 360 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2qadE1 PHE 361 H 0.50 0.45 0.31 -0.55 8.34 9.05 2qadE1 PHE 361 HA 0.26 0.22 1.15 -0.75 4.62 5.49 2qadE1 PHE 361 HB2 0.38 -0.11 0.05 -0.04 3.15 3.43 2qadE1 PHE 361 HB3 0.35 0.09 0.02 -0.04 3.06 3.49 2qadE1 PHE 361 HD2 0.51 0.08 -0.05 -0.04 7.28 7.78 2qadE1 PHE 361 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 2qadE1 PHE 361 HZ -0.16 -0.07 -0.12 -0.04 7.32 6.93 2qadE1 ASN 362 H 0.25 0.81 0.42 -0.55 8.53 9.46 2qadE1 ASN 362 HA 0.20 0.15 0.91 -0.75 4.76 5.27 2qadE1 ASN 362 HB2 0.08 -0.14 -0.20 -0.04 2.88 2.57 2qadE1 ASN 362 HB3 0.07 0.04 -0.07 -0.04 2.79 2.79 2qadE1 ASN 362 HD21 0.08 -0.09 0.06 -0.04 7.03 7.03 2qadE1 ASN 362 HD22 0.13 0.14 0.27 -0.04 7.74 8.24 2qadE1 PRO 363 HA 0.13 0.03 0.47 -0.51 4.44 4.56 2qadE1 PRO 363 HB2 0.09 0.09 0.01 -0.04 2.28 2.43 2qadE1 PRO 363 HB3 0.14 -0.05 0.14 -0.04 2.02 2.20 2qadE1 PRO 363 HG2 0.12 -0.03 0.07 -0.04 2.03 2.15 2qadE1 PRO 363 HG3 0.20 0.08 0.06 -0.04 2.03 2.32 2qadE1 PRO 363 HD2 0.11 0.04 0.20 -0.04 3.68 4.00 2qadE1 PRO 363 HD3 0.19 0.27 0.27 -0.04 3.65 4.33 2qadE1 SER 364 H 0.05 0.09 0.19 -0.55 8.46 8.23 2qadE1 SER 364 HA -0.01 0.09 0.48 -0.75 4.49 4.29 2qadE1 SER 364 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 2qadE1 SER 364 HB3 0.04 -0.03 0.08 -0.04 3.93 3.97 2qadE1 SER 365 H 0.00 0.12 0.16 -0.55 8.46 8.20 2qadE1 SER 365 HA 0.01 0.10 0.36 -0.75 4.49 4.21 2qadE1 SER 365 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.87 2qadE1 SER 365 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2qadE1 GLY 366 H 0.01 0.25 0.05 -0.55 8.43 8.20 2qadE1 GLY 366 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 2qadE1 GLY 366 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 2qadE1 GLY 367 H 0.01 0.16 0.11 -0.55 8.43 8.17 2qadE1 GLY 367 HA2 0.01 0.00 0.27 -0.51 4.01 3.79 2qadE1 GLY 367 HA3 0.02 0.21 0.89 -0.51 4.01 4.62 2qadE1 ASP 368 H 0.02 0.11 0.13 -0.55 8.40 8.12 2qadE1 ASP 368 HA 0.01 0.12 0.42 -0.75 4.63 4.43 2qadE1 ASP 368 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 2qadE1 ASP 368 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 2qadE1 PRO 369 HA 0.01 0.09 0.36 -0.51 4.44 4.39 2qadE1 PRO 369 HB2 -0.14 -0.00 0.08 -0.04 2.28 2.18 2qadE1 PRO 369 HB3 -0.25 0.07 0.05 -0.04 2.02 1.85 2qadE1 PRO 369 HG2 -0.10 0.07 0.11 -0.04 2.03 2.06 2qadE1 PRO 369 HG3 -0.08 0.08 0.10 -0.04 2.03 2.09 2qadE1 PRO 369 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2qadE1 PRO 369 HD3 -0.01 0.17 0.22 -0.04 3.65 3.98 2qadE1 GLU 370 H 0.14 0.06 -0.24 -0.55 8.60 8.01 2qadE1 GLU 370 HA 0.38 0.10 0.24 -0.75 4.29 4.26 2qadE1 GLU 370 HB2 0.13 -0.02 -0.02 -0.04 2.09 2.14 2qadE1 GLU 370 HB3 0.12 0.00 0.01 -0.04 1.99 2.08 2qadE1 GLU 370 HG2 0.15 0.10 0.02 -0.04 2.34 2.57 2qadE1 GLU 370 HG3 0.37 0.03 0.03 -0.04 2.34 2.72 2qadE1 ILE 371 H 0.09 0.36 -0.54 -0.55 8.25 7.62 2qadE1 ILE 371 HA 0.08 0.11 0.52 -0.75 4.18 4.13 2qadE1 ILE 371 HB 0.05 0.05 -0.02 -0.04 1.89 1.92 2qadE1 ILE 371 HG12 0.05 0.05 -0.17 -0.04 1.49 1.37 2qadE1 ILE 371 HG13 0.06 -0.14 -0.14 -0.04 1.21 0.95 2qadE1 ILE 371 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2qadE1 ILE 371 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 2qadE1 VAL 372 H 0.07 0.30 -0.14 -0.55 8.24 7.92 2qadE1 VAL 372 HA 0.06 0.02 0.27 -0.75 4.13 3.72 2qadE1 VAL 372 HB 0.06 -0.03 -0.08 -0.04 2.12 2.03 2qadE1 VAL 372 HG13 0.03 0.01 -0.33 -0.04 0.97 0.64 2qadE1 VAL 372 HG23 0.05 0.04 -0.13 -0.04 0.95 0.87 2qadE1 THR 373 H 0.14 0.38 -0.60 -0.55 8.28 7.66 2qadE1 THR 373 HA 0.17 0.05 0.81 -0.75 4.39 4.67 2qadE1 THR 373 HB 0.18 -0.06 -0.47 -0.04 4.32 3.93 2qadE1 THR 373 HG23 0.10 -0.02 -0.34 -0.04 1.22 0.92 2qadE1 HIS 374 H 0.28 0.16 0.14 -0.55 8.41 8.45 2qadE1 HIS 374 HA 0.13 0.06 0.34 -0.75 4.63 4.41 2qadE1 HIS 374 HB2 0.15 -0.01 0.13 -0.04 3.26 3.49 2qadE1 HIS 374 HB3 0.14 0.01 0.24 -0.04 3.20 3.54 2qadE1 HIS 374 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.78 2qadE1 HIS 374 HE1 -0.09 -0.01 -0.04 -0.04 7.75 7.57 2qadE1 SER 375 H 0.15 0.18 0.41 -0.55 8.46 8.66 2qadE1 SER 375 HA -0.26 0.20 0.78 -0.75 4.49 4.46 2qadE1 SER 375 HB2 -0.52 0.01 0.23 -0.04 3.95 3.63 2qadE1 SER 375 HB3 -0.17 0.03 0.17 -0.04 3.93 3.92 2qadE1 PHE 376 H -0.38 0.45 0.34 -0.55 8.34 8.20 2qadE1 PHE 376 HA 0.01 0.19 0.47 -0.75 4.62 4.53 2qadE1 PHE 376 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 2qadE1 PHE 376 HB3 -0.02 0.26 0.30 -0.04 3.06 3.56 2qadE1 PHE 376 HD2 -0.43 0.15 -0.58 -0.04 7.28 6.38 2qadE1 PHE 376 HE2 -0.40 0.00 -0.24 -0.04 7.38 6.70 2qadE1 PHE 376 HZ -0.50 -0.06 -0.19 -0.04 7.32 6.53 2qadE1 ASN 377 H 0.29 0.25 0.22 -0.55 8.53 8.74 2qadE1 ASN 377 HA -0.04 0.31 1.14 -0.75 4.76 5.42 2qadE1 ASN 377 HB2 0.18 -0.01 -0.03 -0.04 2.88 2.98 2qadE1 ASN 377 HB3 0.20 -0.02 0.11 -0.04 2.79 3.05 2qadE1 ASN 377 HD21 -0.77 -0.06 -0.30 -0.04 7.03 5.86 2qadE1 ASN 377 HD22 -1.42 0.01 -0.28 -0.04 7.74 6.00 2qadE1 CYS 378 H 0.03 0.73 0.26 -0.55 8.50 8.97 2qadE1 CYS 378 HA 0.07 0.11 0.66 -0.75 4.58 4.66 2qadE1 CYS 378 HB2 0.14 0.07 -0.11 -0.04 2.97 3.04 2qadE1 CYS 378 HB3 0.01 -0.02 -0.11 -0.04 2.97 2.81 2qadE1 GLY 379 H -0.01 0.26 0.16 -0.55 8.43 8.29 2qadE1 GLY 379 HA2 -0.03 0.09 0.35 -0.51 4.01 3.90 2qadE1 GLY 379 HA3 -0.00 0.07 0.43 -0.51 4.01 3.99 2qadE1 GLY 380 H -0.09 0.10 -0.12 -0.55 8.43 7.77 2qadE1 GLY 380 HA2 -0.25 -0.03 0.35 -0.51 4.01 3.57 2qadE1 GLY 380 HA3 -0.15 0.24 0.65 -0.51 4.01 4.24 2qadE1 GLU 381 H -0.19 0.22 -0.48 -0.55 8.60 7.60 2qadE1 GLU 381 HA -0.40 0.23 0.90 -0.75 4.29 4.26 2qadE1 GLU 381 HB2 -0.14 0.07 -0.01 -0.04 2.09 1.96 2qadE1 GLU 381 HB3 -0.33 -0.04 -0.00 -0.04 1.99 1.58 2qadE1 GLU 381 HG2 -0.10 0.15 -0.28 -0.04 2.34 2.07 2qadE1 GLU 381 HG3 -0.10 -0.04 -0.05 -0.04 2.34 2.10 2qadE1 PHE 382 H -0.18 0.25 0.16 -0.55 8.34 8.02 2qadE1 PHE 382 HA -0.19 0.20 1.00 -0.75 4.62 4.88 2qadE1 PHE 382 HB2 -0.04 0.08 0.18 -0.04 3.15 3.34 2qadE1 PHE 382 HB3 -0.16 0.01 -0.01 -0.04 3.06 2.86 2qadE1 PHE 382 HD2 -0.06 0.07 -0.06 -0.04 7.28 7.20 2qadE1 PHE 382 HE2 -0.65 -0.00 -0.09 -0.04 7.38 6.59 2qadE1 PHE 382 HZ -0.50 0.02 -0.11 -0.04 7.32 6.69 2qadE1 PHE 383 H -0.27 0.67 0.38 -0.55 8.34 8.57 2qadE1 PHE 383 HA -0.20 0.19 0.65 -0.75 4.62 4.50 2qadE1 PHE 383 HB2 -1.70 0.06 -0.01 -0.04 3.15 1.47 2qadE1 PHE 383 HB3 -0.56 -0.04 -0.13 -0.04 3.06 2.29 2qadE1 PHE 383 HD2 -0.30 0.01 -0.18 -0.04 7.28 6.78 2qadE1 PHE 383 HE2 -0.10 0.09 -0.18 -0.04 7.38 7.15 2qadE1 PHE 383 HZ -0.07 0.01 -0.17 -0.04 7.32 7.05 2qadE1 TYR 384 H 0.12 0.11 0.13 -0.55 8.29 8.09 2qadE1 TYR 384 HA 0.00 0.18 0.53 -0.75 4.56 4.52 2qadE1 TYR 384 HB2 0.00 0.03 0.12 -0.04 3.06 3.17 2qadE1 TYR 384 HB3 0.03 -0.02 -0.12 -0.04 2.98 2.83 2qadE1 TYR 384 HD2 -0.00 0.16 -0.19 -0.04 7.15 7.08 2qadE1 TYR 384 HE2 0.02 -0.08 -0.15 -0.04 6.85 6.60 2qadE1 CYS 385 H 0.11 0.52 -0.19 -0.55 8.50 8.40 2qadE1 CYS 385 HA 0.14 0.29 1.03 -0.75 4.58 5.29 2qadE1 CYS 385 HB2 0.15 0.13 0.09 -0.04 2.97 3.30 2qadE1 CYS 385 HB3 0.13 -0.01 -0.18 -0.04 2.97 2.87 2qadE1 ASN 386 H 0.11 0.49 0.22 -0.55 8.53 8.80 2qadE1 ASN 386 HA 0.12 0.03 0.43 -0.75 4.76 4.59 2qadE1 ASN 386 HB2 0.08 0.05 0.15 -0.04 2.88 3.11 2qadE1 ASN 386 HB3 0.07 0.02 0.32 -0.04 2.79 3.16 2qadE1 ASN 386 HD21 0.06 0.02 0.00 -0.04 7.03 7.07 2qadE1 ASN 386 HD22 0.06 0.03 0.00 -0.04 7.74 7.79 2qadE1 SER 387 H 0.17 0.25 0.39 -0.55 8.46 8.72 2qadE1 SER 387 HA 0.05 0.07 0.39 -0.75 4.49 4.24 2qadE1 SER 387 HB2 0.12 -0.06 0.18 -0.04 3.95 4.15 2qadE1 SER 387 HB3 0.20 0.10 0.15 -0.04 3.93 4.34 2qadE1 THR 388 H 0.10 0.36 -0.45 -0.55 8.28 7.75 2qadE1 THR 388 HA 0.18 0.12 0.41 -0.75 4.39 4.35 2qadE1 THR 388 HB 0.08 -0.00 0.09 -0.04 4.32 4.44 2qadE1 THR 388 HG23 0.09 0.02 -0.13 -0.04 1.22 1.16 2qadE1 GLN 389 H 0.04 0.15 -0.01 -0.55 8.47 8.10 2qadE1 GLN 389 HA 0.06 0.10 0.33 -0.75 4.36 4.10 2qadE1 GLN 389 HB2 -0.04 -0.03 -0.01 -0.04 2.15 2.03 2qadE1 GLN 389 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 2qadE1 GLN 389 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 2qadE1 GLN 389 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 2qadE1 GLN 389 HE21 0.03 0.06 0.22 -0.04 6.97 7.24 2qadE1 GLN 389 HE22 -0.00 0.08 0.04 -0.04 7.69 7.76 2qadE1 LEU 390 H -0.09 0.01 -0.57 -0.55 8.37 7.17 2qadE1 LEU 390 HA -0.27 -0.00 0.24 -0.75 4.35 3.57 2qadE1 LEU 390 HB2 -0.40 0.20 0.07 -0.04 1.64 1.47 2qadE1 LEU 390 HB3 -1.19 0.03 -0.09 -0.04 1.64 0.35 2qadE1 LEU 390 HG -0.74 0.02 -0.05 -0.04 1.64 0.84 2qadE1 LEU 390 HD13 -1.80 -0.01 -0.08 -0.04 0.93 -1.00 2qadE1 LEU 390 HD23 -0.29 -0.04 -0.11 -0.04 0.89 0.40 2qadE1 PHE 391 H 0.17 0.31 -0.23 -0.55 8.34 8.03 2qadE1 PHE 391 HA 0.20 0.13 0.56 -0.75 4.62 4.76 2qadE1 PHE 391 HB2 0.18 0.00 -0.00 -0.04 3.15 3.29 2qadE1 PHE 391 HB3 0.27 0.03 0.00 -0.04 3.06 3.32 2qadE1 PHE 391 HD2 0.16 0.10 0.00 -0.04 7.28 7.50 2qadE1 PHE 391 HE2 0.14 -0.04 -0.01 -0.04 7.38 7.44 2qadE1 PHE 391 HZ 0.10 0.05 -0.01 -0.04 7.32 7.42 2qadE1 THR 392 H 0.23 0.38 -0.51 -0.55 8.28 7.83 2qadE1 THR 392 HA 0.28 0.30 0.83 -0.75 4.39 5.04 2qadE1 THR 392 HB 0.16 -0.02 0.15 -0.04 4.32 4.57 2qadE1 THR 392 HG23 0.13 -0.03 -0.04 -0.04 1.22 1.24 2qadE1 TRP 393 H 0.38 0.43 0.10 -0.55 7.97 8.33 2qadE1 TRP 393 HA 0.08 0.05 0.74 -0.75 4.62 4.74 2qadE1 TRP 393 HB2 0.02 0.13 -0.02 -0.04 3.23 3.32 2qadE1 TRP 393 HB3 0.06 0.01 -0.17 -0.04 3.23 3.08 2qadE1 TRP 393 HD1 0.69 -0.02 -0.08 -0.04 7.22 7.78 2qadE1 TRP 393 HE1 0.21 0.05 -0.15 -0.04 10.20 10.27 2qadE1 TRP 393 HE3 0.00 0.10 0.06 -0.04 7.59 7.72 2qadE1 TRP 393 HZ2 0.02 0.06 -0.01 -0.04 7.44 7.47 2qadE1 TRP 393 HZ3 -0.01 0.03 0.03 -0.04 7.13 7.14 2qadE1 TRP 393 HH2 -0.01 0.05 0.02 -0.04 7.19 7.20 2qadE1 ASN 394 H -0.40 0.16 0.04 -0.55 8.53 7.79 2qadE1 ASN 394 HA -0.42 0.25 0.82 -0.75 4.76 4.66 2qadE1 ASN 394 HB2 -0.16 0.03 0.24 -0.04 2.88 2.95 2qadE1 ASN 394 HB3 -0.09 0.08 0.13 -0.04 2.79 2.86 2qadE1 ASN 394 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.94 2qadE1 ASN 394 HD22 -0.10 0.03 0.07 -0.04 7.74 7.70 2qadE1 ASP 395 H -2.13 0.12 -0.09 -0.55 8.40 5.75 2qadE1 ASP 395 HA -0.94 0.04 0.19 -0.75 4.63 3.17 2qadE1 ASP 395 HB2 -0.27 0.22 -0.24 -0.04 2.71 2.38 2qadE1 ASP 395 HB3 -0.20 -0.00 0.12 -0.04 2.70 2.57 2qadE1 ASN 413 HA -0.00 -0.30 0.40 -0.75 4.76 4.11 2qadE1 ASN 413 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 2qadE1 ASN 413 HB3 -0.00 0.02 0.14 -0.04 2.79 2.91 2qadE1 ASN 413 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.92 2qadE1 ASN 413 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 2qadE1 ILE 414 H -0.02 0.03 0.25 -0.55 8.25 7.96 2qadE1 ILE 414 HA -0.02 0.06 0.40 -0.75 4.18 3.86 2qadE1 ILE 414 HB -0.10 -0.04 0.07 -0.04 1.89 1.78 2qadE1 ILE 414 HG12 0.00 -0.07 0.09 -0.04 1.49 1.47 2qadE1 ILE 414 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.13 2qadE1 ILE 414 HG23 -0.15 -0.00 -0.28 -0.04 0.93 0.46 2qadE1 ILE 414 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2qadE1 THR 415 H -0.02 0.21 0.28 -0.55 8.28 8.20 2qadE1 THR 415 HA -0.02 0.33 1.13 -0.75 4.39 5.08 2qadE1 THR 415 HB -0.01 -0.04 0.14 -0.04 4.32 4.36 2qadE1 THR 415 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 2qadE1 LEU 416 H 0.01 0.45 0.28 -0.55 8.37 8.56 2qadE1 LEU 416 HA 0.02 0.25 1.14 -0.75 4.35 5.00 2qadE1 LEU 416 HB2 0.04 0.19 -0.04 -0.04 1.64 1.78 2qadE1 LEU 416 HB3 -0.02 -0.08 -0.04 -0.04 1.64 1.46 2qadE1 LEU 416 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 2qadE1 LEU 416 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.59 2qadE1 LEU 416 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.49 2qadE1 PRO 417 HA 0.10 0.16 0.64 -0.51 4.44 4.84 2qadE1 PRO 417 HB2 0.07 -0.04 0.10 -0.04 2.28 2.36 2qadE1 PRO 417 HB3 0.06 0.07 0.17 -0.04 2.02 2.27 2qadE1 PRO 417 HG2 0.05 0.02 0.17 -0.04 2.03 2.22 2qadE1 PRO 417 HG3 0.04 0.07 0.14 -0.04 2.03 2.24 2qadE1 PRO 417 HD2 0.05 0.16 0.35 -0.04 3.68 4.20 2qadE1 PRO 417 HD3 0.04 0.19 0.38 -0.04 3.65 4.22 2qadE1 CYS 418 H 0.12 0.53 0.28 -0.55 8.50 8.89 2qadE1 CYS 418 HA 0.13 0.37 0.84 -0.75 4.58 5.16 2qadE1 CYS 418 HB2 0.22 -0.10 -0.30 -0.04 2.97 2.74 2qadE1 CYS 418 HB3 0.23 -0.10 -0.13 -0.04 2.97 2.93 2qadE1 ARG 419 H 0.13 0.24 0.24 -0.55 8.46 8.51 2qadE1 ARG 419 HA 0.02 0.21 0.87 -0.75 4.34 4.68 2qadE1 ARG 419 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 2qadE1 ARG 419 HB3 0.01 0.09 -0.04 -0.04 1.80 1.83 2qadE1 ARG 419 HG2 0.03 0.02 0.09 -0.04 1.67 1.78 2qadE1 ARG 419 HG3 0.05 -0.03 -0.48 -0.04 1.67 1.17 2qadE1 ARG 419 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 2qadE1 ARG 419 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.09 2qadE1 ILE 420 H -0.13 0.63 0.30 -0.55 8.25 8.50 2qadE1 ILE 420 HA -0.30 0.35 0.81 -0.75 4.18 4.29 2qadE1 ILE 420 HB -0.18 -0.02 0.22 -0.04 1.89 1.87 2qadE1 ILE 420 HG12 -1.17 -0.00 -0.18 -0.04 1.49 0.10 2qadE1 ILE 420 HG13 -0.61 -0.03 -0.06 -0.04 1.21 0.46 2qadE1 ILE 420 HG23 -0.14 -0.03 -0.15 -0.04 0.93 0.57 2qadE1 ILE 420 HD13 -0.32 0.01 -0.04 -0.04 0.88 0.48 2qadE1 LYS 421 H 0.12 0.48 0.28 -0.55 8.42 8.75 2qadE1 LYS 421 HA 0.03 0.15 0.96 -0.75 4.32 4.71 2qadE1 LYS 421 HB2 0.33 0.05 -0.04 -0.04 1.87 2.18 2qadE1 LYS 421 HB3 0.05 -0.06 -0.12 -0.04 1.79 1.62 2qadE1 LYS 421 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.32 2qadE1 LYS 421 HG3 -0.04 0.06 -0.30 -0.04 1.46 1.15 2qadE1 LYS 421 HD2 -0.94 -0.01 -0.08 -0.04 1.69 0.62 2qadE1 LYS 421 HD3 -0.25 0.03 -0.01 -0.04 1.68 1.42 2qadE1 LYS 421 HE2 -0.17 -0.01 -0.04 -0.04 2.99 2.73 2qadE1 LYS 421 HE3 -0.31 0.03 -0.08 -0.04 2.99 2.59 2qadE1 GLN 422 H 0.05 0.08 0.15 -0.55 8.47 8.20 2qadE1 GLN 422 HA 0.17 0.22 0.80 -0.75 4.36 4.81 2qadE1 GLN 422 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 2qadE1 GLN 422 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 2qadE1 GLN 422 HG2 0.08 0.26 -0.23 -0.04 2.40 2.47 2qadE1 GLN 422 HG3 0.04 -0.07 -0.13 -0.04 2.39 2.19 2qadE1 GLN 422 HE21 0.02 -0.08 0.02 -0.04 6.97 6.89 2qadE1 GLN 422 HE22 0.04 0.18 -0.03 -0.04 7.69 7.84 2qadE1 ILE 423 H 0.03 0.02 0.09 -0.55 8.25 7.84 2qadE1 ILE 423 HA 0.02 0.33 0.91 -0.75 4.18 4.68 2qadE1 ILE 423 HB -0.01 -0.04 0.21 -0.04 1.89 2.00 2qadE1 ILE 423 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 2qadE1 ILE 423 HG13 0.01 -0.11 0.01 -0.04 1.21 1.08 2qadE1 ILE 423 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2qadE1 ILE 423 HD13 -0.01 0.00 0.00 -0.04 0.88 0.83 2qadE1 ILE 424 H 0.04 0.61 0.34 -0.55 8.25 8.69 2qadE1 ILE 424 HA 0.07 0.12 0.88 -0.75 4.18 4.49 2qadE1 ILE 424 HB -0.01 0.01 -0.05 -0.04 1.89 1.80 2qadE1 ILE 424 HG12 -0.37 0.04 -0.10 -0.04 1.49 1.02 2qadE1 ILE 424 HG13 0.06 0.17 0.12 -0.04 1.21 1.51 2qadE1 ILE 424 HG23 0.06 0.00 -0.28 -0.04 0.93 0.68 2qadE1 ILE 424 HD13 0.06 -0.03 -0.35 -0.04 0.88 0.51 2qadE1 ASN 425 H 0.08 0.10 0.15 -0.55 8.53 8.32 2qadE1 ASN 425 HA 0.03 0.11 1.06 -0.75 4.76 5.20 2qadE1 ASN 425 HB2 0.07 -0.08 0.18 -0.04 2.88 3.00 2qadE1 ASN 425 HB3 0.04 0.12 0.10 -0.04 2.79 3.01 2qadE1 ASN 425 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2qadE1 ASN 425 HD22 0.02 0.01 0.03 -0.04 7.74 7.77 2qadE1 MET 426 H 0.02 0.37 0.23 -0.55 8.47 8.54 2qadE1 MET 426 HA 0.12 -0.05 0.28 -0.75 4.52 4.12 2qadE1 MET 426 HB2 -0.04 0.09 -0.06 -0.04 2.15 2.10 2qadE1 MET 426 HB3 -0.14 -0.20 -0.04 -0.04 2.03 1.61 2qadE1 MET 426 HG2 0.04 -0.01 -0.06 -0.04 2.63 2.55 2qadE1 MET 426 HG3 0.02 0.02 -0.19 -0.04 2.56 2.36 2qadE1 MET 426 HE3 -0.04 -0.02 -0.37 -0.04 2.10 1.63 2qadE1 TRP 427 H 0.13 0.02 0.19 -0.55 7.97 7.76 2qadE1 TRP 427 HA -0.02 0.19 0.74 -0.75 4.62 4.78 2qadE1 TRP 427 HB2 -0.07 -0.02 0.04 -0.04 3.23 3.13 2qadE1 TRP 427 HB3 -0.05 0.05 0.06 -0.04 3.23 3.25 2qadE1 TRP 427 HD1 -0.05 0.04 0.06 -0.04 7.22 7.23 2qadE1 TRP 427 HE1 -1.09 0.06 -0.01 -0.04 10.20 9.13 2qadE1 TRP 427 HE3 -0.08 -0.05 -0.18 -0.04 7.59 7.24 2qadE1 TRP 427 HZ2 -2.25 0.07 -0.05 -0.04 7.44 5.16 2qadE1 TRP 427 HZ3 -0.20 -0.04 -0.08 -0.04 7.13 6.76 2qadE1 TRP 427 HH2 -0.43 0.00 -0.20 -0.04 7.19 6.52 2qadE1 GLN 428 H -1.34 -0.05 0.07 -0.55 8.47 6.61 2qadE1 GLN 428 HA -1.00 0.03 0.40 -0.75 4.36 3.03 2qadE1 GLN 428 HB2 -0.53 -0.07 0.07 -0.04 2.15 1.59 2qadE1 GLN 428 HB3 -0.54 0.05 -0.03 -0.04 2.02 1.46 2qadE1 GLN 428 HG2 -1.23 0.03 0.05 -0.04 2.40 1.21 2qadE1 GLN 428 HG3 -2.97 -0.09 0.08 -0.04 2.39 -0.64 2qadE1 GLN 428 HE21 0.29 0.06 -0.05 -0.04 6.97 7.23 2qadE1 GLN 428 HE22 -0.10 0.05 0.06 -0.04 7.69 7.66 2qadE1 GLU 429 H -0.23 0.07 -0.18 -0.55 8.60 7.71 2qadE1 GLU 429 HA -0.07 0.20 0.61 -0.75 4.29 4.28 2qadE1 GLU 429 HB2 -0.05 -0.07 0.10 -0.04 2.09 2.02 2qadE1 GLU 429 HB3 -0.08 0.05 -0.06 -0.04 1.99 1.86 2qadE1 GLU 429 HG2 -0.14 -0.12 -0.14 -0.04 2.34 1.91 2qadE1 GLU 429 HG3 -0.07 0.06 -0.33 -0.04 2.34 1.96 2qadE1 VAL 430 H -0.03 0.11 0.09 -0.55 8.24 7.86 2qadE1 VAL 430 HA -0.01 0.19 0.64 -0.75 4.13 4.20 2qadE1 VAL 430 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 2qadE1 VAL 430 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.92 2qadE1 VAL 430 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 2qadE1 GLY 431 H -0.01 0.37 0.30 -0.55 8.43 8.54 2qadE1 GLY 431 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 2qadE1 GLY 431 HA3 -0.02 0.21 0.69 -0.51 4.01 4.38 2qadE1 LYS 432 H -0.02 0.39 0.35 -0.55 8.42 8.59 2qadE1 LYS 432 HA -0.00 0.15 1.21 -0.75 4.32 4.91 2qadE1 LYS 432 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 2qadE1 LYS 432 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 2qadE1 LYS 432 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 2qadE1 LYS 432 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.24 2qadE1 LYS 432 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 2qadE1 LYS 432 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2qadE1 LYS 432 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2qadE1 LYS 432 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2qadE1 ALA 433 H -0.03 0.77 0.44 -0.55 8.40 9.03 2qadE1 ALA 433 HA -0.11 0.19 0.82 -0.75 4.34 4.49 2qadE1 ALA 433 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.22 2qadE1 MET 434 H -0.23 0.60 0.33 -0.55 8.47 8.62 2qadE1 MET 434 HA -0.05 0.39 1.11 -0.75 4.52 5.22 2qadE1 MET 434 HB2 -0.06 -0.06 -0.09 -0.04 2.15 1.90 2qadE1 MET 434 HB3 -0.07 -0.03 0.05 -0.04 2.03 1.94 2qadE1 MET 434 HG2 0.01 0.18 -0.09 -0.04 2.63 2.69 2qadE1 MET 434 HG3 -0.00 -0.10 -0.16 -0.04 2.56 2.26 2qadE1 MET 434 HE3 -0.02 0.00 -0.13 -0.04 2.10 1.91 2qadE1 TYR 435 H 0.17 0.49 0.32 -0.55 8.29 8.71 2qadE1 TYR 435 HA 0.05 0.01 1.07 -0.75 4.56 4.94 2qadE1 TYR 435 HB2 0.17 0.08 0.15 -0.04 3.06 3.42 2qadE1 TYR 435 HB3 0.09 0.03 0.20 -0.04 2.98 3.26 2qadE1 TYR 435 HD2 0.10 0.11 -0.03 -0.04 7.15 7.28 2qadE1 TYR 435 HE2 -0.02 0.02 -0.30 -0.04 6.85 6.51 2qadE1 ALA 436 H 0.19 0.13 0.21 -0.55 8.40 8.38 2qadE1 ALA 436 HA 0.06 0.03 0.48 -0.75 4.34 4.14 2qadE1 ALA 436 HB3 0.05 0.01 0.17 -0.04 1.41 1.60 2qadE1 PRO 437 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2qadE1 PRO 437 HB2 0.00 0.10 0.00 -0.04 2.28 2.35 2qadE1 PRO 437 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 2qadE1 PRO 437 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 2qadE1 PRO 437 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2qadE1 PRO 437 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2qadE1 PRO 437 HD3 0.03 0.10 0.24 -0.04 3.65 3.98 2qadE1 PRO 438 HA -0.05 0.07 0.35 -0.51 4.44 4.30 2qadE1 PRO 438 HB2 -0.03 0.01 -0.08 -0.04 2.28 2.14 2qadE1 PRO 438 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 2qadE1 PRO 438 HG2 -0.04 0.08 -0.04 -0.04 2.03 1.99 2qadE1 PRO 438 HG3 -0.07 0.01 0.04 -0.04 2.03 1.97 2qadE1 PRO 438 HD2 -0.01 0.03 0.12 -0.04 3.68 3.78 2qadE1 PRO 438 HD3 -0.01 0.08 0.14 -0.04 3.65 3.82 2qadE1 ILE 439 H -0.03 0.14 0.12 -0.55 8.25 7.93 2qadE1 ILE 439 HA -0.01 0.12 0.83 -0.75 4.18 4.37 2qadE1 ILE 439 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 2qadE1 ILE 439 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 2qadE1 ILE 439 HG13 -0.01 0.11 -0.17 -0.04 1.21 1.10 2qadE1 ILE 439 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.82 2qadE1 ILE 439 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.78 2qadE1 ARG 440 H -0.00 0.06 0.12 -0.55 8.46 8.08 2qadE1 ARG 440 HA -0.00 0.05 0.33 -0.75 4.34 3.96 2qadE1 ARG 440 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2qadE1 ARG 440 HB3 0.00 -0.00 0.11 -0.04 1.80 1.86 2qadE1 ARG 440 HG2 -0.00 -0.01 0.12 -0.04 1.67 1.74 2qadE1 ARG 440 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2qadE1 ARG 440 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2qadE1 ARG 440 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 2qadE1 GLY 441 H 0.00 0.09 0.19 -0.55 8.43 8.16 2qadE1 GLY 441 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 2qadE1 GLY 441 HA3 0.00 0.17 0.80 -0.51 4.01 4.47 2qadE1 GLN 442 H 0.00 0.21 0.21 -0.55 8.47 8.35 2qadE1 GLN 442 HA 0.01 0.35 0.86 -0.75 4.36 4.83 2qadE1 GLN 442 HB2 0.01 -0.05 -0.11 -0.04 2.15 1.96 2qadE1 GLN 442 HB3 0.00 -0.04 0.00 -0.04 2.02 1.94 2qadE1 GLN 442 HG2 0.01 -0.03 -0.20 -0.04 2.40 2.14 2qadE1 GLN 442 HG3 0.01 0.08 -0.03 -0.04 2.39 2.41 2qadE1 GLN 442 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.80 2qadE1 GLN 442 HE22 -0.00 0.03 -0.19 -0.04 7.69 7.49 2qadE1 ILE 443 H 0.03 0.42 0.14 -0.55 8.25 8.29 2qadE1 ILE 443 HA 0.02 0.16 0.86 -0.75 4.18 4.47 2qadE1 ILE 443 HB 0.16 -0.14 0.14 -0.04 1.89 2.01 2qadE1 ILE 443 HG12 0.02 0.17 -0.36 -0.04 1.49 1.28 2qadE1 ILE 443 HG13 0.03 0.02 -0.30 -0.04 1.21 0.91 2qadE1 ILE 443 HG23 0.13 0.00 -0.11 -0.04 0.93 0.91 2qadE1 ILE 443 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 2qadE1 ARG 444 H -0.01 0.27 0.10 -0.55 8.46 8.27 2qadE1 ARG 444 HA -0.06 0.26 1.05 -0.75 4.34 4.83 2qadE1 ARG 444 HB2 -0.02 -0.04 -0.19 -0.04 1.90 1.61 2qadE1 ARG 444 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 2qadE1 ARG 444 HG2 -0.05 -0.03 -0.24 -0.04 1.67 1.31 2qadE1 ARG 444 HG3 -0.06 0.13 -0.01 -0.04 1.67 1.69 2qadE1 ARG 444 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 2qadE1 ARG 444 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.02 2qadE1 CYS 445 H -0.10 0.73 0.25 -0.55 8.50 8.82 2qadE1 CYS 445 HA -0.06 0.12 0.77 -0.75 4.58 4.66 2qadE1 CYS 445 HB2 -0.10 -0.03 -0.01 -0.04 2.97 2.79 2qadE1 CYS 445 HB3 -0.07 0.02 -0.05 -0.04 2.97 2.83 2qadE1 SER 446 H -0.06 0.20 0.14 -0.55 8.46 8.20 2qadE1 SER 446 HA -0.08 0.33 1.14 -0.75 4.49 5.13 2qadE1 SER 446 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.87 2qadE1 SER 446 HB3 -0.04 -0.02 0.11 -0.04 3.93 3.93 2qadE1 SER 447 H -0.10 0.54 0.31 -0.55 8.46 8.66 2qadE1 SER 447 HA -0.06 0.17 0.93 -0.75 4.49 4.78 2qadE1 SER 447 HB2 -0.14 0.01 -0.14 -0.04 3.95 3.64 2qadE1 SER 447 HB3 -0.10 0.00 0.02 -0.04 3.93 3.82 2qadE1 ASN 448 H -0.04 0.12 0.20 -0.55 8.53 8.26 2qadE1 ASN 448 HA -0.03 0.21 0.78 -0.75 4.76 4.96 2qadE1 ASN 448 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.89 2qadE1 ASN 448 HB3 -0.01 0.07 -0.16 -0.04 2.79 2.65 2qadE1 ASN 448 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 2qadE1 ASN 448 HD22 -0.00 0.01 0.00 -0.04 7.74 7.70 2qadE1 ILE 449 H -0.02 0.90 0.31 -0.55 8.25 8.89 2qadE1 ILE 449 HA -0.03 0.17 0.81 -0.75 4.18 4.38 2qadE1 ILE 449 HB 0.08 -0.14 0.28 -0.04 1.89 2.07 2qadE1 ILE 449 HG12 -0.12 0.01 -0.08 -0.04 1.49 1.26 2qadE1 ILE 449 HG13 -0.07 0.17 0.03 -0.04 1.21 1.30 2qadE1 ILE 449 HG23 0.13 0.00 -0.08 -0.04 0.93 0.94 2qadE1 ILE 449 HD13 -0.20 -0.02 -0.12 -0.04 0.88 0.50 2qadE1 THR 450 H -0.00 0.51 0.28 -0.55 8.28 8.53 2qadE1 THR 450 HA 0.02 0.04 0.41 -0.75 4.39 4.10 2qadE1 THR 450 HB 0.02 0.06 -0.19 -0.04 4.32 4.17 2qadE1 THR 450 HG23 0.03 -0.01 -0.36 -0.04 1.22 0.85 2qadE1 GLY 451 H 0.02 0.43 0.20 -0.55 8.43 8.53 2qadE1 GLY 451 HA2 0.02 0.07 0.53 -0.51 4.01 4.12 2qadE1 GLY 451 HA3 0.02 0.11 0.42 -0.51 4.01 4.04 2qadE1 LEU 452 H 0.04 0.51 0.32 -0.55 8.37 8.69 2qadE1 LEU 452 HA 0.07 0.06 0.93 -0.75 4.35 4.66 2qadE1 LEU 452 HB2 0.20 0.12 0.00 -0.04 1.64 1.92 2qadE1 LEU 452 HB3 0.25 0.06 0.11 -0.04 1.64 2.02 2qadE1 LEU 452 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 2qadE1 LEU 452 HD13 0.19 0.01 -0.08 -0.04 0.93 1.01 2qadE1 LEU 452 HD23 0.06 -0.06 -0.19 -0.04 0.89 0.65 2qadE1 LEU 453 H 0.04 0.24 -0.09 -0.55 8.37 8.01 2qadE1 LEU 453 HA 0.04 0.12 0.80 -0.75 4.35 4.56 2qadE1 LEU 453 HB2 0.01 -0.02 -0.09 -0.04 1.64 1.50 2qadE1 LEU 453 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.54 2qadE1 LEU 453 HG 0.00 -0.00 -0.25 -0.04 1.64 1.35 2qadE1 LEU 453 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.78 2qadE1 LEU 453 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 2qadE1 LEU 454 H 0.06 0.48 0.26 -0.55 8.37 8.62 2qadE1 LEU 454 HA 0.04 0.29 1.07 -0.75 4.35 5.00 2qadE1 LEU 454 HB2 0.08 0.07 0.14 -0.04 1.64 1.90 2qadE1 LEU 454 HB3 0.15 0.04 0.11 -0.04 1.64 1.90 2qadE1 LEU 454 HG 0.11 -0.05 -0.23 -0.04 1.64 1.42 2qadE1 LEU 454 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2qadE1 LEU 454 HD23 0.18 0.03 -0.10 -0.04 0.89 0.95 2qadE1 THR 455 H 0.10 0.66 0.33 -0.55 8.28 8.83 2qadE1 THR 455 HA 0.06 0.05 0.51 -0.75 4.39 4.26 2qadE1 THR 455 HB -0.00 0.14 0.05 -0.04 4.32 4.46 2qadE1 THR 455 HG23 0.00 -0.05 -0.22 -0.04 1.22 0.92 2qadE1 ARG 456 H 0.01 0.24 0.16 -0.55 8.46 8.32 2qadE1 ARG 456 HA -0.29 0.32 1.09 -0.75 4.34 4.70 2qadE1 ARG 456 HB2 -0.57 0.05 0.12 -0.04 1.90 1.46 2qadE1 ARG 456 HB3 0.06 -0.01 0.02 -0.04 1.80 1.82 2qadE1 ARG 456 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.63 2qadE1 ARG 456 HG3 -0.15 -0.11 -0.06 -0.04 1.67 1.31 2qadE1 ARG 456 HD2 -0.39 -0.01 -0.03 -0.04 3.22 2.75 2qadE1 ARG 456 HD3 0.15 0.16 -0.05 -0.04 3.22 3.45 2qadE1 ASP 457 H -0.31 0.19 0.13 -0.55 8.40 7.86 2qadE1 ASP 457 HA -0.09 0.05 0.57 -0.75 4.63 4.41 2qadE1 ASP 457 HB2 -0.08 -0.05 0.02 -0.04 2.71 2.55 2qadE1 ASP 457 HB3 -0.08 0.14 0.06 -0.04 2.70 2.77 2qadE1 GLY 458 H -0.06 0.19 0.16 -0.55 8.43 8.18 2qadE1 GLY 458 HA2 -0.08 0.19 0.99 -0.51 4.01 4.60 2qadE1 GLY 458 HA3 -0.05 0.01 0.35 -0.51 4.01 3.81 2qadE1 GLY 459 H -0.04 0.19 -0.02 -0.55 8.43 8.01 2qadE1 GLY 459 HA2 -0.02 0.19 0.87 -0.51 4.01 4.53 2qadE1 GLY 459 HA3 -0.03 0.08 0.25 -0.51 4.01 3.81 2qadE1 LYS 460 H -0.01 0.17 -0.06 -0.55 8.42 7.97 2qadE1 LYS 460 HA -0.01 -0.01 0.31 -0.75 4.32 3.86 2qadE1 LYS 460 HB2 -0.01 -0.05 -0.09 -0.04 1.87 1.68 2qadE1 LYS 460 HB3 -0.01 0.17 0.22 -0.04 1.79 2.12 2qadE1 LYS 460 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 2qadE1 LYS 460 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2qadE1 LYS 460 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2qadE1 LYS 460 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 2qadE1 LYS 460 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2qadE1 LYS 460 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2qadE1 ASP 461 H -0.01 -0.02 -0.17 -0.55 8.40 7.65 2qadE1 ASP 461 HA -0.01 -0.07 0.30 -0.75 4.63 4.10 2qadE1 ASP 461 HB2 -0.01 0.24 -0.08 -0.04 2.71 2.83 2qadE1 ASP 461 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 2qadE1 THR 462 H -0.03 0.09 -0.00 -0.55 8.28 7.79 2qadE1 THR 462 HA -0.02 0.29 0.70 -0.75 4.39 4.60 2qadE1 THR 462 HB -0.04 0.07 0.26 -0.04 4.32 4.57 2qadE1 THR 462 HG23 -0.04 -0.04 0.03 -0.04 1.22 1.12 2qadE1 ASN 463 H -0.01 0.38 -0.36 -0.55 8.53 7.99 2qadE1 ASN 463 HA -0.01 0.04 0.35 -0.75 4.76 4.39 2qadE1 ASN 463 HB2 -0.02 -0.02 -0.28 -0.04 2.88 2.52 2qadE1 ASN 463 HB3 -0.02 0.07 0.17 -0.04 2.79 2.97 2qadE1 ASN 463 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2qadE1 ASN 463 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2qadE1 GLY 464 H -0.02 0.57 0.04 -0.55 8.43 8.47 2qadE1 GLY 464 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2qadE1 GLY 464 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 2qadE1 THR 465 H -0.03 0.16 0.09 -0.55 8.28 7.95 2qadE1 THR 465 HA -0.03 0.02 0.71 -0.75 4.39 4.34 2qadE1 THR 465 HB -0.03 0.12 -0.01 -0.04 4.32 4.36 2qadE1 THR 465 HG23 -0.04 -0.05 -0.03 -0.04 1.22 1.06 2qadE1 GLU 466 H -0.07 0.63 0.29 -0.55 8.60 8.90 2qadE1 GLU 466 HA -0.22 0.11 1.00 -0.75 4.29 4.43 2qadE1 GLU 466 HB2 -0.16 0.05 0.12 -0.04 2.09 2.06 2qadE1 GLU 466 HB3 -0.61 0.05 -0.00 -0.04 1.99 1.39 2qadE1 GLU 466 HG2 -0.09 -0.11 -0.17 -0.04 2.34 1.92 2qadE1 GLU 466 HG3 -0.19 0.03 -0.06 -0.04 2.34 2.08 2qadE1 ILE 467 H -0.33 0.16 0.25 -0.55 8.25 7.78 2qadE1 ILE 467 HA -0.17 0.29 1.00 -0.75 4.18 4.56 2qadE1 ILE 467 HB -0.16 -0.02 0.08 -0.04 1.89 1.75 2qadE1 ILE 467 HG12 -0.07 0.04 -0.20 -0.04 1.49 1.22 2qadE1 ILE 467 HG13 -0.11 -0.02 -0.14 -0.04 1.21 0.91 2qadE1 ILE 467 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.69 2qadE1 ILE 467 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.73 2qadE1 PHE 468 H -0.02 0.45 0.39 -0.55 8.34 8.62 2qadE1 PHE 468 HA -0.10 0.24 1.18 -0.75 4.62 5.18 2qadE1 PHE 468 HB2 -0.50 -0.02 0.17 -0.04 3.15 2.76 2qadE1 PHE 468 HB3 -0.09 0.01 0.04 -0.04 3.06 2.98 2qadE1 PHE 468 HD2 -0.30 0.08 -0.12 -0.04 7.28 6.91 2qadE1 PHE 468 HE2 -0.26 -0.01 -0.13 -0.04 7.38 6.94 2qadE1 PHE 468 HZ -0.64 -0.02 -0.12 -0.04 7.32 6.49 2qadE1 ARG 469 H 0.05 0.46 0.32 -0.55 8.46 8.74 2qadE1 ARG 469 HA 0.02 0.56 1.08 -0.75 4.34 5.25 2qadE1 ARG 469 HB2 -0.02 -0.09 -0.01 -0.04 1.90 1.74 2qadE1 ARG 469 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.79 2qadE1 ARG 469 HG2 0.01 0.12 -0.25 -0.04 1.67 1.52 2qadE1 ARG 469 HG3 -0.03 -0.11 -0.18 -0.04 1.67 1.32 2qadE1 ARG 469 HD2 -0.02 -0.09 -0.04 -0.04 3.22 3.03 2qadE1 ARG 469 HD3 -0.00 0.09 -0.00 -0.04 3.22 3.26 2qadE1 PRO 470 HA -0.25 0.16 0.78 -0.51 4.44 4.62 2qadE1 PRO 470 HB2 -0.18 0.07 0.08 -0.04 2.28 2.20 2qadE1 PRO 470 HB3 -0.48 0.01 0.20 -0.04 2.02 1.70 2qadE1 PRO 470 HG2 -0.34 -0.05 0.14 -0.04 2.03 1.74 2qadE1 PRO 470 HG3 -1.98 0.04 0.10 -0.04 2.03 0.15 2qadE1 PRO 470 HD2 -0.13 0.01 0.03 -0.04 3.68 3.55 2qadE1 PRO 470 HD3 -0.21 0.44 0.29 -0.04 3.65 4.13 2qadE1 GLY 471 H -0.04 0.64 0.14 -0.55 8.43 8.62 2qadE1 GLY 471 HA2 -0.01 0.23 0.79 -0.51 4.01 4.51 2qadE1 GLY 471 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2qadE1 GLY 472 H 0.00 0.08 0.10 -0.55 8.43 8.07 2qadE1 GLY 472 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 2qadE1 GLY 472 HA3 0.00 0.05 0.83 -0.51 4.01 4.39 2qadE1 GLY 473 H -0.03 0.18 0.05 -0.55 8.43 8.08 2qadE1 GLY 473 HA2 0.02 0.06 0.27 -0.51 4.01 3.86 2qadE1 GLY 473 HA3 0.02 0.24 0.78 -0.51 4.01 4.54 2qadE1 ASP 474 H -0.02 0.11 -0.08 -0.55 8.40 7.87 2qadE1 ASP 474 HA 0.03 0.26 0.91 -0.75 4.63 5.07 2qadE1 ASP 474 HB2 0.00 0.12 0.06 -0.04 2.71 2.86 2qadE1 ASP 474 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.73 2qadE1 MET 475 H 0.05 0.33 0.15 -0.55 8.47 8.45 2qadE1 MET 475 HA -0.52 0.10 0.43 -0.75 4.52 3.78 2qadE1 MET 475 HB2 0.24 0.06 0.02 -0.04 2.15 2.43 2qadE1 MET 475 HB3 -0.88 0.04 0.05 -0.04 2.03 1.20 2qadE1 MET 475 HG2 0.17 0.11 -0.02 -0.04 2.63 2.84 2qadE1 MET 475 HG3 -0.55 0.04 -0.05 -0.04 2.56 1.95 2qadE1 MET 475 HE3 -0.22 0.05 -0.15 -0.04 2.10 1.73 2qadE1 ARG 476 H -0.10 0.11 -0.16 -0.55 8.46 7.76 2qadE1 ARG 476 HA 0.08 0.14 0.52 -0.75 4.34 4.32 2qadE1 ARG 476 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 2qadE1 ARG 476 HB3 0.06 0.05 -0.01 -0.04 1.80 1.86 2qadE1 ARG 476 HG2 0.00 0.08 -0.03 -0.04 1.67 1.67 2qadE1 ARG 476 HG3 -0.21 -0.06 0.02 -0.04 1.67 1.38 2qadE1 ARG 476 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 2qadE1 ARG 476 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.16 2qadE1 ASP 477 H -0.13 0.23 -0.41 -0.55 8.40 7.54 2qadE1 ASP 477 HA 0.02 0.10 0.48 -0.75 4.63 4.47 2qadE1 ASP 477 HB2 -0.06 0.21 0.16 -0.04 2.71 2.97 2qadE1 ASP 477 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 2qadE1 ASN 478 H -0.38 0.14 -0.11 -0.55 8.53 7.64 2qadE1 ASN 478 HA -0.14 0.04 0.35 -0.75 4.76 4.24 2qadE1 ASN 478 HB2 -1.19 0.08 0.15 -0.04 2.88 1.88 2qadE1 ASN 478 HB3 -0.48 0.10 0.03 -0.04 2.79 2.40 2qadE1 ASN 478 HD21 -0.17 0.33 0.22 -0.04 7.03 7.38 2qadE1 ASN 478 HD22 -0.23 0.41 0.26 -0.04 7.74 8.14 2qadE1 TRP 479 H -0.42 0.30 -0.46 -0.55 7.97 6.85 2qadE1 TRP 479 HA -0.00 0.11 0.44 -0.75 4.62 4.41 2qadE1 TRP 479 HB2 0.01 0.03 0.10 -0.04 3.23 3.34 2qadE1 TRP 479 HB3 -0.02 -0.06 -0.03 -0.04 3.23 3.08 2qadE1 TRP 479 HD1 0.14 0.05 0.01 -0.04 7.22 7.38 2qadE1 TRP 479 HE1 0.33 -0.07 -0.13 -0.04 10.20 10.29 2qadE1 TRP 479 HE3 -0.01 0.06 -0.34 -0.04 7.59 7.26 2qadE1 TRP 479 HZ2 -0.12 -0.02 -0.11 -0.04 7.44 7.16 2qadE1 TRP 479 HZ3 -0.03 -0.03 -0.23 -0.04 7.13 6.80 2qadE1 TRP 479 HH2 -0.16 0.04 -0.30 -0.04 7.19 6.72 2qadE1 ARG 480 H 0.11 0.64 -0.01 -0.55 8.46 8.65 2qadE1 ARG 480 HA 0.03 -0.05 0.28 -0.75 4.34 3.84 2qadE1 ARG 480 HB2 -0.03 0.09 0.20 -0.04 1.90 2.12 2qadE1 ARG 480 HB3 -0.26 -0.02 -0.08 -0.04 1.80 1.39 2qadE1 ARG 480 HG2 -0.13 0.01 0.08 -0.04 1.67 1.59 2qadE1 ARG 480 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 2qadE1 ARG 480 HD2 -0.77 -0.08 -0.15 -0.04 3.22 2.18 2qadE1 ARG 480 HD3 -0.12 0.24 0.10 -0.04 3.22 3.40 2qadE1 SER 481 H 0.04 0.43 -0.55 -0.55 8.46 7.83 2qadE1 SER 481 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2qadE1 SER 481 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.88 2qadE1 SER 481 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.89 2qadE1 GLU 482 H 0.15 0.63 -0.31 -0.55 8.60 8.53 2qadE1 GLU 482 HA 0.26 0.18 0.89 -0.75 4.29 4.87 2qadE1 GLU 482 HB2 0.15 0.07 0.08 -0.04 2.09 2.35 2qadE1 GLU 482 HB3 0.14 -0.05 0.19 -0.04 1.99 2.23 2qadE1 GLU 482 HG2 0.14 0.05 -0.11 -0.04 2.34 2.38 2qadE1 GLU 482 HG3 0.12 0.02 0.05 -0.04 2.34 2.49 2qadE1 LEU 483 H 0.16 0.38 -0.18 -0.55 8.37 8.18 2qadE1 LEU 483 HA 0.25 0.15 0.86 -0.75 4.35 4.85 2qadE1 LEU 483 HB2 0.05 0.04 -0.08 -0.04 1.64 1.61 2qadE1 LEU 483 HB3 0.01 -0.09 0.14 -0.04 1.64 1.66 2qadE1 LEU 483 HG 0.02 0.11 -0.37 -0.04 1.64 1.36 2qadE1 LEU 483 HD13 -0.12 -0.05 -0.23 -0.04 0.93 0.48 2qadE1 LEU 483 HD23 -0.18 -0.00 -0.01 -0.04 0.89 0.66 2qadE1 TYR 484 H 0.28 0.22 -0.11 -0.55 8.29 8.13 2qadE1 TYR 484 HA -0.11 0.07 0.42 -0.75 4.56 4.18 2qadE1 TYR 484 HB2 -0.09 -0.03 0.13 -0.04 3.06 3.02 2qadE1 TYR 484 HB3 -0.10 0.21 0.13 -0.04 2.98 3.18 2qadE1 TYR 484 HD2 0.14 0.01 -0.11 -0.04 7.15 7.15 2qadE1 TYR 484 HE2 0.14 -0.00 -0.04 -0.04 6.85 6.91 2qadE1 LYS 485 H -0.60 0.05 -0.28 -0.55 8.42 7.04 2qadE1 LYS 485 HA -0.66 0.23 0.88 -0.75 4.32 4.01 2qadE1 LYS 485 HB2 -0.76 -0.11 0.24 -0.04 1.87 1.19 2qadE1 LYS 485 HB3 -0.95 0.05 0.05 -0.04 1.79 0.90 2qadE1 LYS 485 HG2 -0.94 -0.03 -0.03 -0.04 1.46 0.41 2qadE1 LYS 485 HG3 -1.00 -0.01 -0.11 -0.04 1.46 0.30 2qadE1 LYS 485 HD2 -0.53 0.05 -0.02 -0.04 1.69 1.15 2qadE1 LYS 485 HD3 -0.48 0.02 -0.00 -0.04 1.68 1.18 2qadE1 LYS 485 HE2 -0.25 0.04 -0.03 -0.04 2.99 2.70 2qadE1 LYS 485 HE3 -0.53 -0.04 -0.05 -0.04 2.99 2.33 2qadE1 TYR 486 H -0.14 0.22 -0.35 -0.55 8.29 7.47 2qadE1 TYR 486 HA -0.22 0.44 0.94 -0.75 4.56 4.96 2qadE1 TYR 486 HB2 -0.09 0.03 0.05 -0.04 3.06 3.01 2qadE1 TYR 486 HB3 -0.02 -0.08 -0.09 -0.04 2.98 2.75 2qadE1 TYR 486 HD2 -0.05 -0.05 -0.13 -0.04 7.15 6.88 2qadE1 TYR 486 HE2 0.03 0.08 -0.06 -0.04 6.85 6.86 2qadE1 LYS 487 H 0.10 0.26 0.24 -0.55 8.42 8.47 2qadE1 LYS 487 HA 0.12 0.01 0.69 -0.75 4.32 4.39 2qadE1 LYS 487 HB2 0.30 0.05 -0.08 -0.04 1.87 2.10 2qadE1 LYS 487 HB3 0.51 0.04 0.03 -0.04 1.79 2.32 2qadE1 LYS 487 HG2 0.22 0.01 -0.40 -0.04 1.46 1.25 2qadE1 LYS 487 HG3 0.21 -0.02 0.01 -0.04 1.46 1.62 2qadE1 LYS 487 HD2 0.47 -0.01 -0.03 -0.04 1.69 2.08 2qadE1 LYS 487 HD3 0.25 -0.03 -0.13 -0.04 1.68 1.72 2qadE1 LYS 487 HE2 0.13 -0.03 0.01 -0.04 2.99 3.05 2qadE1 LYS 487 HE3 0.04 0.11 -0.00 -0.04 2.99 3.10 2qadE1 VAL 488 H 0.13 0.06 0.15 -0.55 8.24 8.04 2qadE1 VAL 488 HA 0.14 0.22 0.90 -0.75 4.13 4.64 2qadE1 VAL 488 HB 0.17 -0.05 -0.00 -0.04 2.12 2.20 2qadE1 VAL 488 HG13 0.10 -0.02 0.03 -0.04 0.97 1.04 2qadE1 VAL 488 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2qadE1 VAL 489 H 0.17 0.70 0.40 -0.55 8.24 8.96 2qadE1 VAL 489 HA 0.17 0.10 0.84 -0.75 4.13 4.48 2qadE1 VAL 489 HB 0.12 0.01 -0.32 -0.04 2.12 1.89 2qadE1 VAL 489 HG13 0.09 0.04 -0.20 -0.04 0.97 0.86 2qadE1 VAL 489 HG23 0.08 0.03 0.06 -0.04 0.95 1.07 2qadE1 LYS 490 H 0.15 0.13 0.18 -0.55 8.42 8.32 2qadE1 LYS 490 HA -0.11 0.15 0.78 -0.75 4.32 4.38 2qadE1 LYS 490 HB2 0.19 -0.01 0.08 -0.04 1.87 2.09 2qadE1 LYS 490 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 2qadE1 LYS 490 HG2 -0.20 -0.03 -0.19 -0.04 1.46 1.00 2qadE1 LYS 490 HG3 -0.70 0.10 0.01 -0.04 1.46 0.82 2qadE1 LYS 490 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 2qadE1 LYS 490 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2qadE1 LYS 490 HE2 -0.13 -0.01 -0.06 -0.04 2.99 2.74 2qadE1 LYS 490 HE3 -0.23 0.05 -0.04 -0.04 2.99 2.73 2qadE1 ILE 491 H -0.24 0.52 0.25 -0.55 8.25 8.22 2qadE1 ILE 491 HA -0.04 0.15 0.77 -0.75 4.18 4.31 2qadE1 ILE 491 HB -0.10 0.05 0.20 -0.04 1.89 2.01 2qadE1 ILE 491 HG12 -0.00 0.01 -0.16 -0.04 1.49 1.30 2qadE1 ILE 491 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 2qadE1 ILE 491 HG23 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2qadE1 ILE 491 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 2qadE1 GLU 492 H -0.05 0.20 -0.27 -0.55 8.60 7.93 2qadE1 GLU 492 HA -0.07 0.16 0.35 -0.75 4.29 3.98 2qadE1 GLU 492 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 2qadE1 GLU 492 HB3 -0.03 0.02 0.04 -0.04 1.99 1.99 2qadE1 GLU 492 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2qadE1 GLU 492 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.25