============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 10 0.840 34.774 80.028 19.977 -99.200 -91.000 HIS 18 0.900 44.398 79.556 27.021 -99.200 -91.000 PHE 26 1.000 44.405 91.886 11.981 -99.200 -91.000 HIS 27 0.900 43.064 81.801 11.965 -99.200 -91.000 TYR 28 0.840 34.293 84.379 12.121 -99.200 -91.000 HIS 31 0.900 44.466 85.530 7.034 -99.200 -91.000 HIS 32 0.900 36.120 80.614 8.507 -99.200 -91.000 TYR 35 0.840 41.003 81.185 3.142 -99.200 -91.000 PHE 48 1.000 32.887 72.919 -9.074 -99.200 -91.000 PHE 65 1.000 40.754 71.111 -2.226 -99.200 -91.000 TRP 72 1.040 33.982 71.069 5.907 -99.200 -91.000 TRP6 72 1.020 35.481 69.776 7.229 -99.200 -91.000 HIS 74 0.900 40.687 78.851 7.921 -99.200 -91.000 PHE 76 1.000 36.313 69.068 11.976 -99.200 -91.000 TYR 77 0.840 41.972 76.961 14.247 -99.200 -91.000 TRP 78 1.040 37.152 79.852 13.172 -99.200 -91.000 TRP6 78 1.020 39.007 80.772 14.321 -99.200 -91.000 HIS 90 0.900 34.576 66.293 28.279 -99.200 -91.000 PHE 101 1.000 46.096 58.417 19.006 -99.200 -91.000 PHE 104 1.000 44.909 64.697 26.508 -99.200 -91.000 PHE 107 1.000 45.268 63.282 20.390 -99.200 -91.000 PHE 111 1.000 46.697 67.114 16.599 -99.200 -91.000 HIS 118 0.900 52.405 70.491 7.274 -99.200 -91.000 PHE 119 1.000 59.401 73.939 4.716 -99.200 -91.000 TRP 123 1.040 44.493 73.390 7.415 -99.200 -91.000 TRP6 123 1.020 43.087 74.634 8.846 -99.200 -91.000 TRP 125 1.040 43.582 67.582 9.112 -99.200 -91.000 TRP6 125 1.020 41.517 68.747 9.002 -99.200 -91.000 HIS 140 0.900 52.247 71.954 2.401 -99.200 -91.000 TRP 160 1.040 47.317 77.565 6.158 -99.200 -91.000 TRP6 160 1.020 47.298 78.893 4.207 -99.200 -91.000 HIS 162 0.900 46.314 82.404 8.204 -99.200 -91.000 TYR 164 0.840 52.380 79.858 14.149 -99.200 -91.000 TYR 165 0.840 55.450 85.391 12.567 -99.200 -91.000 TYR 168 0.840 51.276 81.847 21.309 -99.200 -91.000 TYR 175 0.840 48.531 77.825 17.226 -99.200 -91.000 TRP 179 1.040 44.412 73.996 19.321 -99.200 -91.000 TRP6 179 1.020 44.228 71.638 19.432 -99.200 -91.000 TRP 180 1.040 48.007 70.272 23.262 -99.200 -91.000 TRP6 180 1.020 46.774 68.426 22.395 -99.200 -91.000 TRP 185 1.040 38.841 67.219 25.356 -99.200 -91.000 TRP6 185 1.020 40.270 66.121 23.818 -99.200 -91.000 PHE 187 1.000 33.328 70.122 15.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2awpA1 MET 1 HA 0.01 -0.10 0.21 -0.75 4.52 3.88 2awpA1 MET 1 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 2awpA1 MET 1 HB3 0.01 0.00 -0.03 -0.04 2.03 1.97 2awpA1 MET 1 HG2 0.00 -0.02 0.02 -0.04 2.63 2.60 2awpA1 MET 1 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.52 2awpA1 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2awpA1 ALA 2 H 0.02 0.09 0.06 -0.55 8.40 8.03 2awpA1 ALA 2 HA 0.03 0.02 0.35 -0.75 4.34 3.98 2awpA1 ALA 2 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 2awpA1 ILE 3 H 0.03 0.04 -0.29 -0.55 8.25 7.48 2awpA1 ILE 3 HA 0.04 0.12 0.89 -0.75 4.18 4.48 2awpA1 ILE 3 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 2awpA1 ILE 3 HG12 0.05 -0.03 -0.15 -0.04 1.49 1.32 2awpA1 ILE 3 HG13 0.06 -0.03 -0.10 -0.04 1.21 1.09 2awpA1 ILE 3 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.81 2awpA1 ILE 3 HD13 0.07 0.04 -0.13 -0.04 0.88 0.81 2awpA1 ILE 4 H 0.03 0.16 0.14 -0.55 8.25 8.03 2awpA1 ILE 4 HA -0.00 0.17 0.91 -0.75 4.18 4.51 2awpA1 ILE 4 HB 0.01 -0.06 0.03 -0.04 1.89 1.84 2awpA1 ILE 4 HG12 0.00 0.03 -0.08 -0.04 1.49 1.39 2awpA1 ILE 4 HG13 0.01 0.11 -0.33 -0.04 1.21 0.96 2awpA1 ILE 4 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2awpA1 ILE 4 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2awpA1 LEU 5 H -0.04 0.13 0.07 -0.55 8.37 7.99 2awpA1 LEU 5 HA -0.08 0.09 0.50 -0.75 4.35 4.11 2awpA1 LEU 5 HB2 -0.16 -0.02 0.09 -0.04 1.64 1.51 2awpA1 LEU 5 HB3 -0.13 -0.04 0.11 -0.04 1.64 1.54 2awpA1 LEU 5 HG -0.19 0.17 -0.30 -0.04 1.64 1.28 2awpA1 LEU 5 HD13 -0.72 0.00 -0.10 -0.04 0.93 0.07 2awpA1 LEU 5 HD23 -0.77 -0.03 -0.06 -0.04 0.89 -0.01 2awpA1 PRO 6 HA 0.01 0.01 0.53 -0.51 4.44 4.48 2awpA1 PRO 6 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 2awpA1 PRO 6 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2awpA1 PRO 6 HG2 0.07 -0.02 0.09 -0.04 2.03 2.12 2awpA1 PRO 6 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2awpA1 PRO 6 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2awpA1 PRO 6 HD3 0.03 0.24 0.34 -0.04 3.65 4.23 2awpA1 LYS 7 H -0.02 0.07 0.15 -0.55 8.42 8.06 2awpA1 LYS 7 HA -0.02 0.00 0.49 -0.75 4.32 4.04 2awpA1 LYS 7 HB2 -0.08 -0.04 0.07 -0.04 1.87 1.78 2awpA1 LYS 7 HB3 -0.14 0.17 0.04 -0.04 1.79 1.81 2awpA1 LYS 7 HG2 -0.03 0.01 0.08 -0.04 1.46 1.49 2awpA1 LYS 7 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.39 2awpA1 LYS 7 HD2 -0.07 0.00 0.05 -0.04 1.69 1.63 2awpA1 LYS 7 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2awpA1 LYS 7 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2awpA1 LYS 7 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2awpA1 LEU 8 H -0.57 0.06 0.15 -0.55 8.37 7.46 2awpA1 LEU 8 HA -0.59 0.11 0.65 -0.75 4.35 3.77 2awpA1 LEU 8 HB2 -0.67 0.02 0.10 -0.04 1.64 1.06 2awpA1 LEU 8 HB3 -1.05 -0.01 0.04 -0.04 1.64 0.58 2awpA1 LEU 8 HG -1.97 -0.01 0.07 -0.04 1.64 -0.32 2awpA1 LEU 8 HD13 -0.79 -0.01 -0.04 -0.04 0.93 0.05 2awpA1 LEU 8 HD23 -1.47 0.02 0.01 -0.04 0.89 -0.60 2awpA1 LYS 9 H -0.77 0.20 0.07 -0.55 8.42 7.37 2awpA1 LYS 9 HA -0.22 0.14 0.50 -0.75 4.32 3.99 2awpA1 LYS 9 HB2 -0.21 0.07 0.10 -0.04 1.87 1.79 2awpA1 LYS 9 HB3 -0.09 -0.01 0.18 -0.04 1.79 1.83 2awpA1 LYS 9 HG2 -0.12 -0.01 -0.04 -0.04 1.46 1.25 2awpA1 LYS 9 HG3 -0.22 0.04 -0.05 -0.04 1.46 1.19 2awpA1 LYS 9 HD2 -0.18 0.04 0.05 -0.04 1.69 1.56 2awpA1 LYS 9 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.59 2awpA1 LYS 9 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 2awpA1 LYS 9 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2awpA1 TYR 10 H -0.62 0.22 -0.51 -0.55 8.29 6.83 2awpA1 TYR 10 HA -0.09 0.11 0.61 -0.75 4.56 4.44 2awpA1 TYR 10 HB2 -0.09 -0.09 0.09 -0.04 3.06 2.93 2awpA1 TYR 10 HB3 -0.08 0.15 -0.01 -0.04 2.98 3.00 2awpA1 TYR 10 HD2 -0.13 0.15 -0.25 -0.04 7.15 6.87 2awpA1 TYR 10 HE2 -0.15 0.20 -0.07 -0.04 6.85 6.79 2awpA1 ALA 11 H 0.08 0.14 0.14 -0.55 8.40 8.20 2awpA1 ALA 11 HA -0.05 0.15 0.46 -0.75 4.34 4.14 2awpA1 ALA 11 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2awpA1 LEU 12 H -0.05 0.18 0.19 -0.55 8.37 8.14 2awpA1 LEU 12 HA -0.08 0.15 0.36 -0.75 4.35 4.02 2awpA1 LEU 12 HB2 -0.07 0.03 0.17 -0.04 1.64 1.74 2awpA1 LEU 12 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 2awpA1 LEU 12 HG -0.03 -0.01 0.03 -0.04 1.64 1.60 2awpA1 LEU 12 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.74 2awpA1 LEU 12 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 2awpA1 ASN 13 H -0.01 0.06 -0.27 -0.55 8.53 7.76 2awpA1 ASN 13 HA 0.01 0.12 0.81 -0.75 4.76 4.94 2awpA1 ASN 13 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 2awpA1 ASN 13 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 2awpA1 ASN 13 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2awpA1 ASN 13 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 2awpA1 ALA 14 H 0.00 0.59 -0.39 -0.55 8.40 8.06 2awpA1 ALA 14 HA -0.04 0.07 0.28 -0.75 4.34 3.89 2awpA1 ALA 14 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 2awpA1 LEU 15 H -0.04 0.08 -0.43 -0.55 8.37 7.43 2awpA1 LEU 15 HA -0.07 0.25 0.72 -0.75 4.35 4.50 2awpA1 LEU 15 HB2 0.07 0.08 -0.01 -0.04 1.64 1.73 2awpA1 LEU 15 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 2awpA1 LEU 15 HG -0.21 -0.07 -0.15 -0.04 1.64 1.17 2awpA1 LEU 15 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 2awpA1 LEU 15 HD23 -0.66 0.04 -0.32 -0.04 0.89 -0.09 2awpA1 SER 16 H -0.02 0.28 -0.35 -0.55 8.46 7.82 2awpA1 SER 16 HA -0.02 -0.02 0.16 -0.75 4.49 3.85 2awpA1 SER 16 HB2 -0.00 -0.15 0.11 -0.04 3.95 3.87 2awpA1 SER 16 HB3 -0.03 0.14 0.10 -0.04 3.93 4.10 2awpA1 PRO 17 HA -0.07 -0.07 0.23 -0.51 4.44 4.03 2awpA1 PRO 17 HB2 -0.07 0.04 0.08 -0.04 2.28 2.29 2awpA1 PRO 17 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.96 2awpA1 PRO 17 HG2 -0.30 0.07 -0.07 -0.04 2.03 1.69 2awpA1 PRO 17 HG3 -0.13 0.02 0.05 -0.04 2.03 1.93 2awpA1 PRO 17 HD2 -0.70 0.15 0.31 -0.04 3.68 3.40 2awpA1 PRO 17 HD3 -0.19 0.07 0.13 -0.04 3.65 3.63 2awpA1 HIS 18 H -0.43 0.32 -0.14 -0.55 8.41 7.61 2awpA1 HIS 18 HA 0.20 0.02 0.41 -0.75 4.63 4.50 2awpA1 HIS 18 HB2 0.06 0.11 0.05 -0.04 3.26 3.44 2awpA1 HIS 18 HB3 0.09 0.02 -0.08 -0.04 3.20 3.19 2awpA1 HIS 18 HD2 0.10 -0.05 0.01 -0.04 6.97 6.98 2awpA1 HIS 18 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2awpA1 ILE 19 H 0.20 0.59 -0.08 -0.55 8.25 8.40 2awpA1 ILE 19 HA 0.34 0.10 0.50 -0.75 4.18 4.36 2awpA1 ILE 19 HB 0.28 -0.03 0.02 -0.04 1.89 2.12 2awpA1 ILE 19 HG12 0.61 0.08 0.04 -0.04 1.49 2.18 2awpA1 ILE 19 HG13 0.39 -0.02 -0.46 -0.04 1.21 1.08 2awpA1 ILE 19 HG23 0.41 0.01 -0.07 -0.04 0.93 1.24 2awpA1 ILE 19 HD13 0.49 -0.00 -0.05 -0.04 0.88 1.28 2awpA1 SER 20 H 0.15 0.13 -0.01 -0.55 8.46 8.18 2awpA1 SER 20 HA 0.06 0.10 0.28 -0.75 4.49 4.18 2awpA1 SER 20 HB2 0.05 -0.04 0.12 -0.04 3.95 4.03 2awpA1 SER 20 HB3 0.03 0.20 0.07 -0.04 3.93 4.19 2awpA1 GLU 21 H 0.04 0.17 0.18 -0.55 8.60 8.45 2awpA1 GLU 21 HA 0.05 0.41 0.61 -0.75 4.29 4.61 2awpA1 GLU 21 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 2awpA1 GLU 21 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 2awpA1 GLU 21 HG2 0.01 -0.00 -0.19 -0.04 2.34 2.12 2awpA1 GLU 21 HG3 0.00 -0.06 -0.35 -0.04 2.34 1.89 2awpA1 GLU 22 H 0.08 0.11 -0.11 -0.55 8.60 8.13 2awpA1 GLU 22 HA 0.12 0.09 0.42 -0.75 4.29 4.17 2awpA1 GLU 22 HB2 0.12 0.04 0.08 -0.04 2.09 2.29 2awpA1 GLU 22 HB3 0.13 -0.04 0.02 -0.04 1.99 2.07 2awpA1 GLU 22 HG2 0.40 -0.01 -0.25 -0.04 2.34 2.43 2awpA1 GLU 22 HG3 0.39 0.01 0.02 -0.04 2.34 2.72 2awpA1 THR 23 H 0.18 0.03 -0.31 -0.55 8.28 7.63 2awpA1 THR 23 HA 0.30 0.02 0.45 -0.75 4.39 4.41 2awpA1 THR 23 HB 0.26 0.09 0.06 -0.04 4.32 4.69 2awpA1 THR 23 HG23 0.39 0.08 -0.08 -0.04 1.22 1.57 2awpA1 LEU 24 H 0.21 0.58 -0.09 -0.55 8.37 8.53 2awpA1 LEU 24 HA 0.26 -0.01 0.40 -0.75 4.35 4.24 2awpA1 LEU 24 HB2 0.07 0.19 0.26 -0.04 1.64 2.12 2awpA1 LEU 24 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.50 2awpA1 LEU 24 HG -0.34 -0.06 0.04 -0.04 1.64 1.24 2awpA1 LEU 24 HD13 0.37 0.02 -0.10 -0.04 0.93 1.17 2awpA1 LEU 24 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2awpA1 ASN 25 H 0.10 0.69 -0.20 -0.55 8.53 8.57 2awpA1 ASN 25 HA -0.01 -0.03 0.43 -0.75 4.76 4.40 2awpA1 ASN 25 HB2 -0.03 0.04 0.11 -0.04 2.88 2.95 2awpA1 ASN 25 HB3 -0.14 0.07 0.17 -0.04 2.79 2.86 2awpA1 ASN 25 HD21 -0.21 0.01 -0.03 -0.04 7.03 6.75 2awpA1 ASN 25 HD22 -0.23 -0.01 -0.01 -0.04 7.74 7.44 2awpA1 PHE 26 H 0.27 0.60 0.02 -0.55 8.34 8.68 2awpA1 PHE 26 HA 0.03 0.02 0.47 -0.75 4.62 4.39 2awpA1 PHE 26 HB2 0.13 0.08 0.17 -0.04 3.15 3.49 2awpA1 PHE 26 HB3 0.10 -0.05 0.03 -0.04 3.06 3.09 2awpA1 PHE 26 HD2 0.01 0.10 0.01 -0.04 7.28 7.36 2awpA1 PHE 26 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2awpA1 PHE 26 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2awpA1 HIS 27 H 0.49 0.83 -0.03 -0.55 8.41 9.16 2awpA1 HIS 27 HA 0.37 -0.06 0.26 -0.75 4.63 4.45 2awpA1 HIS 27 HB2 0.47 0.14 0.07 -0.04 3.26 3.90 2awpA1 HIS 27 HB3 0.78 0.01 0.07 -0.04 3.20 4.02 2awpA1 HIS 27 HD2 0.22 -0.09 0.04 -0.04 6.97 7.09 2awpA1 HIS 27 HE1 -0.24 0.03 -0.02 -0.04 7.75 7.46 2awpA1 TYR 28 H 0.36 0.68 0.02 -0.55 8.29 8.80 2awpA1 TYR 28 HA 0.35 0.04 0.58 -0.75 4.56 4.78 2awpA1 TYR 28 HB2 -0.74 -0.03 0.09 -0.04 3.06 2.34 2awpA1 TYR 28 HB3 -0.24 0.15 0.17 -0.04 2.98 3.02 2awpA1 TYR 28 HD2 -0.14 -0.01 -0.05 -0.04 7.15 6.91 2awpA1 TYR 28 HE2 -0.21 0.10 -0.05 -0.04 6.85 6.65 2awpA1 ASN 29 H 0.06 0.49 0.09 -0.55 8.53 8.62 2awpA1 ASN 29 HA -0.30 0.06 0.45 -0.75 4.76 4.22 2awpA1 ASN 29 HB2 -0.09 0.26 0.20 -0.04 2.88 3.21 2awpA1 ASN 29 HB3 -0.12 -0.04 0.09 -0.04 2.79 2.67 2awpA1 ASN 29 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2awpA1 ASN 29 HD22 -0.04 -0.01 0.09 -0.04 7.74 7.75 2awpA1 LYS 30 H -0.02 0.33 -0.22 -0.55 8.42 7.96 2awpA1 LYS 30 HA -0.15 0.18 0.98 -0.75 4.32 4.58 2awpA1 LYS 30 HB2 -0.08 0.15 0.26 -0.04 1.87 2.17 2awpA1 LYS 30 HB3 -0.17 -0.05 0.04 -0.04 1.79 1.57 2awpA1 LYS 30 HG2 -0.20 0.04 -0.08 -0.04 1.46 1.18 2awpA1 LYS 30 HG3 -0.06 -0.06 -0.01 -0.04 1.46 1.30 2awpA1 LYS 30 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 2awpA1 LYS 30 HD3 -0.13 0.12 -0.08 -0.04 1.68 1.55 2awpA1 LYS 30 HE2 -0.18 -0.00 -0.20 -0.04 2.99 2.56 2awpA1 LYS 30 HE3 -0.28 -0.04 -0.10 -0.04 2.99 2.53 2awpA1 HIS 31 H -0.04 0.56 0.17 -0.55 8.41 8.55 2awpA1 HIS 31 HA -0.36 0.01 0.45 -0.75 4.63 3.97 2awpA1 HIS 31 HB2 -0.04 0.23 0.27 -0.04 3.26 3.68 2awpA1 HIS 31 HB3 -0.39 -0.04 0.03 -0.04 3.20 2.75 2awpA1 HIS 31 HD2 -0.08 0.03 -0.28 -0.04 6.97 6.59 2awpA1 HIS 31 HE1 -0.10 -0.02 -0.03 -0.04 7.75 7.56 2awpA1 HIS 32 H 0.19 0.62 0.11 -0.55 8.41 8.78 2awpA1 HIS 32 HA 0.08 -0.01 0.27 -0.75 4.63 4.22 2awpA1 HIS 32 HB2 0.32 0.06 0.19 -0.04 3.26 3.79 2awpA1 HIS 32 HB3 -0.05 0.23 0.25 -0.04 3.20 3.58 2awpA1 HIS 32 HD2 0.16 -0.12 0.09 -0.04 6.97 7.05 2awpA1 HIS 32 HE1 0.54 0.01 -0.19 -0.04 7.75 8.06 2awpA1 ALA 33 H -0.15 0.41 -0.23 -0.55 8.40 7.88 2awpA1 ALA 33 HA -0.19 -0.01 0.39 -0.75 4.34 3.77 2awpA1 ALA 33 HB3 -0.22 0.05 0.03 -0.04 1.41 1.23 2awpA1 GLY 34 H -0.16 0.47 -0.44 -0.55 8.43 7.75 2awpA1 GLY 34 HA2 -0.11 -0.05 0.43 -0.51 4.01 3.77 2awpA1 GLY 34 HA3 -0.22 0.13 0.31 -0.51 4.01 3.72 2awpA1 TYR 35 H -0.11 0.51 -0.11 -0.55 8.29 8.04 2awpA1 TYR 35 HA 0.00 -0.01 0.56 -0.75 4.56 4.36 2awpA1 TYR 35 HB2 0.05 0.14 0.09 -0.04 3.06 3.31 2awpA1 TYR 35 HB3 0.03 0.04 0.03 -0.04 2.98 3.04 2awpA1 TYR 35 HD2 -0.11 -0.03 -0.07 -0.04 7.15 6.91 2awpA1 TYR 35 HE2 -0.25 -0.05 -0.11 -0.04 6.85 6.40 2awpA1 VAL 36 H 0.12 0.49 -0.09 -0.55 8.24 8.21 2awpA1 VAL 36 HA 0.07 -0.01 0.49 -0.75 4.13 3.94 2awpA1 VAL 36 HB -0.02 0.19 0.18 -0.04 2.12 2.42 2awpA1 VAL 36 HG13 -0.00 -0.06 -0.20 -0.04 0.97 0.66 2awpA1 VAL 36 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 2awpA1 ASN 37 H -0.01 0.64 0.00 -0.55 8.53 8.61 2awpA1 ASN 37 HA -0.01 0.03 0.36 -0.75 4.76 4.38 2awpA1 ASN 37 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 2awpA1 ASN 37 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 2awpA1 ASN 37 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.83 2awpA1 ASN 37 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.54 2awpA1 LYS 38 H 0.02 0.51 -0.29 -0.55 8.42 8.10 2awpA1 LYS 38 HA 0.02 0.01 0.33 -0.75 4.32 3.92 2awpA1 LYS 38 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2awpA1 LYS 38 HB3 0.07 0.06 0.19 -0.04 1.79 2.07 2awpA1 LYS 38 HG2 0.08 -0.03 -0.06 -0.04 1.46 1.40 2awpA1 LYS 38 HG3 0.04 -0.06 -0.08 -0.04 1.46 1.33 2awpA1 LYS 38 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2awpA1 LYS 38 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 2awpA1 LYS 38 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2awpA1 LYS 38 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2awpA1 LEU 39 H 0.06 0.67 -0.10 -0.55 8.37 8.45 2awpA1 LEU 39 HA 0.03 -0.05 0.43 -0.75 4.35 4.01 2awpA1 LEU 39 HB2 0.05 0.03 0.04 -0.04 1.64 1.71 2awpA1 LEU 39 HB3 0.05 0.10 0.10 -0.04 1.64 1.85 2awpA1 LEU 39 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 2awpA1 LEU 39 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.86 2awpA1 LEU 39 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 2awpA1 ASN 40 H 0.03 0.62 -0.16 -0.55 8.53 8.48 2awpA1 ASN 40 HA 0.04 -0.03 0.38 -0.75 4.76 4.39 2awpA1 ASN 40 HB2 0.02 0.16 0.12 -0.04 2.88 3.14 2awpA1 ASN 40 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 2awpA1 ASN 40 HD21 0.02 0.44 0.07 -0.04 7.03 7.52 2awpA1 ASN 40 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2awpA1 GLY 41 H 0.02 0.44 -0.23 -0.55 8.43 8.11 2awpA1 GLY 41 HA2 0.02 -0.01 0.48 -0.51 4.01 4.00 2awpA1 GLY 41 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2awpA1 LEU 42 H 0.03 0.44 -0.11 -0.55 8.37 8.19 2awpA1 LEU 42 HA 0.04 0.04 0.35 -0.75 4.35 4.02 2awpA1 LEU 42 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 2awpA1 LEU 42 HB3 0.02 -0.13 -0.01 -0.04 1.64 1.48 2awpA1 LEU 42 HG 0.03 0.21 0.02 -0.04 1.64 1.86 2awpA1 LEU 42 HD13 0.03 -0.06 -0.21 -0.04 0.93 0.65 2awpA1 LEU 42 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2awpA1 ILE 43 H 0.05 0.45 -0.19 -0.55 8.25 8.00 2awpA1 ILE 43 HA 0.12 0.06 0.49 -0.75 4.18 4.10 2awpA1 ILE 43 HB 0.16 -0.17 -0.22 -0.04 1.89 1.62 2awpA1 ILE 43 HG12 0.06 0.18 0.02 -0.04 1.49 1.70 2awpA1 ILE 43 HG13 0.07 -0.03 -0.20 -0.04 1.21 1.01 2awpA1 ILE 43 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 2awpA1 ILE 43 HD13 0.07 -0.00 -0.17 -0.04 0.88 0.74 2awpA1 LYS 44 H 0.05 0.30 -0.24 -0.55 8.42 7.98 2awpA1 LYS 44 HA 0.04 -0.08 0.55 -0.75 4.32 4.08 2awpA1 LYS 44 HB2 0.03 0.00 0.15 -0.04 1.87 2.01 2awpA1 LYS 44 HB3 0.03 0.25 0.14 -0.04 1.79 2.18 2awpA1 LYS 44 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 2awpA1 LYS 44 HG3 0.03 0.01 -0.27 -0.04 1.46 1.19 2awpA1 LYS 44 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2awpA1 LYS 44 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 2awpA1 LYS 44 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 2awpA1 LYS 44 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2awpA1 ASP 45 H 0.03 0.09 0.24 -0.55 8.40 8.22 2awpA1 ASP 45 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 2awpA1 ASP 45 HB2 0.03 0.24 -0.02 -0.04 2.71 2.93 2awpA1 ASP 45 HB3 0.03 -0.05 0.19 -0.04 2.70 2.83 2awpA1 THR 46 H 0.06 0.32 -0.06 -0.55 8.28 8.05 2awpA1 THR 46 HA 0.04 0.21 0.81 -0.75 4.39 4.69 2awpA1 THR 46 HB 0.21 -0.05 0.15 -0.04 4.32 4.59 2awpA1 THR 46 HG23 0.12 0.10 -0.22 -0.04 1.22 1.18 2awpA1 PRO 47 HA -0.08 0.10 0.59 -0.51 4.44 4.54 2awpA1 PRO 47 HB2 -0.44 0.05 -0.04 -0.04 2.28 1.81 2awpA1 PRO 47 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 2awpA1 PRO 47 HG2 -0.19 0.06 0.07 -0.04 2.03 1.94 2awpA1 PRO 47 HG3 -0.10 0.05 0.07 -0.04 2.03 2.01 2awpA1 PRO 47 HD2 -0.11 0.11 0.22 -0.04 3.68 3.86 2awpA1 PRO 47 HD3 -0.04 0.19 0.18 -0.04 3.65 3.94 2awpA1 PHE 48 H 0.00 0.12 -0.35 -0.55 8.34 7.56 2awpA1 PHE 48 HA 0.02 0.09 0.50 -0.75 4.62 4.48 2awpA1 PHE 48 HB2 0.03 0.06 0.02 -0.04 3.15 3.22 2awpA1 PHE 48 HB3 0.03 0.00 0.01 -0.04 3.06 3.07 2awpA1 PHE 48 HD2 0.03 0.00 -0.03 -0.04 7.28 7.24 2awpA1 PHE 48 HE2 0.03 0.03 -0.14 -0.04 7.38 7.26 2awpA1 PHE 48 HZ 0.02 0.16 -0.03 -0.04 7.32 7.43 2awpA1 ALA 49 H 0.08 0.37 -0.35 -0.55 8.40 7.95 2awpA1 ALA 49 HA 0.09 0.01 0.16 -0.75 4.34 3.84 2awpA1 ALA 49 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 2awpA1 THR 50 H 0.03 0.16 -0.43 -0.55 8.28 7.49 2awpA1 THR 50 HA 0.04 0.22 0.87 -0.75 4.39 4.77 2awpA1 THR 50 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 2awpA1 THR 50 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 2awpA1 LYS 51 H 0.08 0.40 -0.19 -0.55 8.42 8.15 2awpA1 LYS 51 HA 0.05 0.08 0.80 -0.75 4.32 4.49 2awpA1 LYS 51 HB2 0.16 0.12 0.07 -0.04 1.87 2.18 2awpA1 LYS 51 HB3 0.11 -0.11 -0.00 -0.04 1.79 1.75 2awpA1 LYS 51 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.39 2awpA1 LYS 51 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 2awpA1 LYS 51 HD2 0.05 -0.07 -0.10 -0.04 1.69 1.54 2awpA1 LYS 51 HD3 0.10 -0.01 -0.17 -0.04 1.68 1.56 2awpA1 LYS 51 HE2 -0.15 0.14 -0.08 -0.04 2.99 2.85 2awpA1 LYS 51 HE3 -0.36 -0.05 -0.17 -0.04 2.99 2.36 2awpA1 SER 52 H 0.06 0.06 0.14 -0.55 8.46 8.17 2awpA1 SER 52 HA 0.07 0.24 0.52 -0.75 4.49 4.56 2awpA1 SER 52 HB2 0.08 -0.00 0.16 -0.04 3.95 4.14 2awpA1 SER 52 HB3 0.06 0.14 0.13 -0.04 3.93 4.21 2awpA1 LEU 53 H 0.10 0.22 0.14 -0.55 8.37 8.28 2awpA1 LEU 53 HA 0.08 0.13 0.40 -0.75 4.35 4.21 2awpA1 LEU 53 HB2 0.12 0.08 0.12 -0.04 1.64 1.92 2awpA1 LEU 53 HB3 0.19 -0.04 0.11 -0.04 1.64 1.86 2awpA1 LEU 53 HG 0.19 -0.03 -0.21 -0.04 1.64 1.55 2awpA1 LEU 53 HD13 0.09 0.03 0.05 -0.04 0.93 1.07 2awpA1 LEU 53 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 2awpA1 VAL 54 H 0.12 0.10 -0.12 -0.55 8.24 7.78 2awpA1 VAL 54 HA -0.09 0.09 0.40 -0.75 4.13 3.79 2awpA1 VAL 54 HB 0.07 -0.04 0.06 -0.04 2.12 2.17 2awpA1 VAL 54 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.72 2awpA1 VAL 54 HG23 0.13 0.02 0.00 -0.04 0.95 1.06 2awpA1 GLU 55 H 0.05 0.01 -0.30 -0.55 8.60 7.82 2awpA1 GLU 55 HA 0.03 0.10 0.39 -0.75 4.29 4.06 2awpA1 GLU 55 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 2awpA1 GLU 55 HB3 0.07 0.07 -0.00 -0.04 1.99 2.08 2awpA1 GLU 55 HG2 0.03 0.08 0.01 -0.04 2.34 2.41 2awpA1 GLU 55 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 2awpA1 ILE 56 H 0.09 0.61 -0.25 -0.55 8.25 8.15 2awpA1 ILE 56 HA 0.25 0.01 0.27 -0.75 4.18 3.96 2awpA1 ILE 56 HB 0.04 0.08 0.09 -0.04 1.89 2.06 2awpA1 ILE 56 HG12 0.30 -0.10 -0.02 -0.04 1.49 1.63 2awpA1 ILE 56 HG13 0.18 -0.01 -0.11 -0.04 1.21 1.22 2awpA1 ILE 56 HG23 -0.17 -0.03 -0.19 -0.04 0.93 0.50 2awpA1 ILE 56 HD13 0.10 0.03 -0.20 -0.04 0.88 0.77 2awpA1 MET 57 H -0.01 0.61 -0.15 -0.55 8.47 8.37 2awpA1 MET 57 HA -0.01 -0.05 0.31 -0.75 4.52 4.01 2awpA1 MET 57 HB2 -0.12 0.02 -0.04 -0.04 2.15 1.97 2awpA1 MET 57 HB3 -0.16 0.12 0.11 -0.04 2.03 2.06 2awpA1 MET 57 HG2 -0.15 -0.00 -0.22 -0.04 2.63 2.23 2awpA1 MET 57 HG3 -0.29 -0.04 -0.03 -0.04 2.56 2.15 2awpA1 MET 57 HE3 -1.02 -0.01 -0.05 -0.04 2.10 0.98 2awpA1 LYS 58 H -0.02 0.52 -0.19 -0.55 8.42 8.17 2awpA1 LYS 58 HA -0.01 0.02 0.46 -0.75 4.32 4.03 2awpA1 LYS 58 HB2 -0.01 0.05 0.10 -0.04 1.87 1.96 2awpA1 LYS 58 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 2awpA1 LYS 58 HG2 -0.11 0.05 -0.07 -0.04 1.46 1.28 2awpA1 LYS 58 HG3 -0.14 -0.07 -0.05 -0.04 1.46 1.16 2awpA1 LYS 58 HD2 -0.13 -0.07 -0.08 -0.04 1.69 1.36 2awpA1 LYS 58 HD3 -0.06 -0.04 -0.14 -0.04 1.68 1.40 2awpA1 LYS 58 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2awpA1 LYS 58 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2awpA1 GLU 59 H 0.11 0.35 -0.34 -0.55 8.60 8.17 2awpA1 GLU 59 HA 0.08 0.23 1.02 -0.75 4.29 4.87 2awpA1 GLU 59 HB2 0.33 0.02 -0.02 -0.04 2.09 2.38 2awpA1 GLU 59 HB3 0.19 -0.09 0.09 -0.04 1.99 2.14 2awpA1 GLU 59 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.25 2awpA1 GLU 59 HG3 0.07 -0.00 -0.17 -0.04 2.34 2.19 2awpA1 SER 60 H 0.08 0.36 -0.02 -0.55 8.46 8.33 2awpA1 SER 60 HA 0.04 0.15 0.90 -0.75 4.49 4.82 2awpA1 SER 60 HB2 -0.35 -0.16 0.10 -0.04 3.95 3.49 2awpA1 SER 60 HB3 -0.93 -0.01 -0.02 -0.04 3.93 2.93 2awpA1 THR 61 H -0.03 0.18 0.20 -0.55 8.28 8.08 2awpA1 THR 61 HA -0.09 0.20 0.61 -0.75 4.39 4.36 2awpA1 THR 61 HB -0.04 -0.09 0.16 -0.04 4.32 4.31 2awpA1 THR 61 HG23 -0.06 0.04 -0.22 -0.04 1.22 0.93 2awpA1 GLY 62 H 0.03 0.18 0.14 -0.55 8.43 8.24 2awpA1 GLY 62 HA2 0.07 0.10 0.35 -0.51 4.01 4.01 2awpA1 GLY 62 HA3 0.05 0.07 0.35 -0.51 4.01 3.97 2awpA1 ALA 63 H 0.06 0.20 0.20 -0.55 8.40 8.31 2awpA1 ALA 63 HA 0.09 0.05 0.40 -0.75 4.34 4.13 2awpA1 ALA 63 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2awpA1 ILE 64 H 0.00 0.17 -0.08 -0.55 8.25 7.80 2awpA1 ILE 64 HA -0.04 0.08 0.41 -0.75 4.18 3.88 2awpA1 ILE 64 HB -0.20 0.05 0.12 -0.04 1.89 1.82 2awpA1 ILE 64 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.35 2awpA1 ILE 64 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.07 2awpA1 ILE 64 HG23 -0.43 0.01 -0.15 -0.04 0.93 0.32 2awpA1 ILE 64 HD13 -0.08 0.04 -0.01 -0.04 0.88 0.79 2awpA1 PHE 65 H 0.09 0.34 -0.44 -0.55 8.34 7.78 2awpA1 PHE 65 HA -0.09 0.08 0.20 -0.75 4.62 4.05 2awpA1 PHE 65 HB2 -0.08 0.09 -0.49 -0.04 3.15 2.62 2awpA1 PHE 65 HB3 -0.03 -0.02 -0.24 -0.04 3.06 2.74 2awpA1 PHE 65 HD2 -0.03 0.10 -0.11 -0.04 7.28 7.20 2awpA1 PHE 65 HE2 -0.04 -0.03 -0.13 -0.04 7.38 7.15 2awpA1 PHE 65 HZ -0.06 -0.13 -0.07 -0.04 7.32 7.02 2awpA1 ASN 66 H 0.15 0.49 -0.24 -0.55 8.53 8.38 2awpA1 ASN 66 HA -0.04 -0.03 0.26 -0.75 4.76 4.19 2awpA1 ASN 66 HB2 0.11 0.07 0.12 -0.04 2.88 3.15 2awpA1 ASN 66 HB3 0.14 -0.03 -0.02 -0.04 2.79 2.84 2awpA1 ASN 66 HD21 0.16 -0.03 -0.08 -0.04 7.03 7.03 2awpA1 ASN 66 HD22 0.15 -0.01 -0.08 -0.04 7.74 7.76 2awpA1 ASN 67 H 0.00 0.60 -0.17 -0.55 8.53 8.42 2awpA1 ASN 67 HA -0.02 -0.01 0.50 -0.75 4.76 4.48 2awpA1 ASN 67 HB2 0.03 0.08 0.14 -0.04 2.88 3.10 2awpA1 ASN 67 HB3 0.09 0.10 0.05 -0.04 2.79 3.00 2awpA1 ASN 67 HD21 0.11 -0.09 -0.01 -0.04 7.03 7.00 2awpA1 ASN 67 HD22 0.07 0.46 0.06 -0.04 7.74 8.29 2awpA1 ALA 68 H -0.09 0.68 0.01 -0.55 8.40 8.44 2awpA1 ALA 68 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 2awpA1 ALA 68 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 2awpA1 ALA 69 H -0.48 0.87 -0.08 -0.55 8.40 8.16 2awpA1 ALA 69 HA -0.22 -0.05 0.42 -0.75 4.34 3.73 2awpA1 ALA 69 HB3 -0.82 0.04 0.07 -0.04 1.41 0.66 2awpA1 GLN 70 H -0.30 0.56 -0.13 -0.55 8.47 8.06 2awpA1 GLN 70 HA -0.14 -0.00 0.47 -0.75 4.36 3.93 2awpA1 GLN 70 HB2 -1.03 0.14 0.17 -0.04 2.15 1.38 2awpA1 GLN 70 HB3 -1.31 -0.09 -0.02 -0.04 2.02 0.55 2awpA1 GLN 70 HG2 -0.21 0.11 0.10 -0.04 2.40 2.35 2awpA1 GLN 70 HG3 -0.66 -0.08 -0.03 -0.04 2.39 1.58 2awpA1 GLN 70 HE21 -1.02 -0.03 -0.06 -0.04 6.97 5.81 2awpA1 GLN 70 HE22 -0.74 -0.03 -0.06 -0.04 7.69 6.82 2awpA1 ILE 71 H -0.06 0.62 -0.16 -0.55 8.25 8.09 2awpA1 ILE 71 HA 0.27 0.01 0.47 -0.75 4.18 4.17 2awpA1 ILE 71 HB 0.14 0.12 0.11 -0.04 1.89 2.22 2awpA1 ILE 71 HG12 0.21 -0.06 -0.12 -0.04 1.49 1.48 2awpA1 ILE 71 HG13 0.14 0.10 -0.08 -0.04 1.21 1.34 2awpA1 ILE 71 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 2awpA1 ILE 71 HD13 0.09 0.01 -0.18 -0.04 0.88 0.76 2awpA1 TRP 72 H 0.21 0.52 -0.17 -0.55 7.97 7.97 2awpA1 TRP 72 HA 0.09 0.00 0.38 -0.75 4.62 4.34 2awpA1 TRP 72 HB2 -0.03 0.03 0.06 -0.04 3.23 3.24 2awpA1 TRP 72 HB3 -0.11 0.10 0.13 -0.04 3.23 3.30 2awpA1 TRP 72 HD1 0.04 -0.07 -0.05 -0.04 7.22 7.09 2awpA1 TRP 72 HE1 0.05 0.00 -0.03 -0.04 10.20 10.18 2awpA1 TRP 72 HE3 -0.12 0.11 -0.40 -0.04 7.59 7.13 2awpA1 TRP 72 HZ2 -0.07 0.05 -0.05 -0.04 7.44 7.33 2awpA1 TRP 72 HZ3 -0.28 -0.01 -0.11 -0.04 7.13 6.69 2awpA1 TRP 72 HH2 -0.94 0.03 -0.07 -0.04 7.19 6.17 2awpA1 ASN 73 H 0.10 0.83 -0.02 -0.55 8.53 8.89 2awpA1 ASN 73 HA 0.04 -0.03 0.29 -0.75 4.76 4.31 2awpA1 ASN 73 HB2 -0.60 0.06 0.07 -0.04 2.88 2.37 2awpA1 ASN 73 HB3 -2.38 -0.09 -0.10 -0.04 2.79 0.18 2awpA1 ASN 73 HD21 -0.22 0.31 -0.35 -0.04 7.03 6.73 2awpA1 ASN 73 HD22 -0.42 -0.11 -0.18 -0.04 7.74 6.99 2awpA1 HIS 74 H -0.06 0.61 -0.29 -0.55 8.41 8.12 2awpA1 HIS 74 HA -0.16 -0.01 0.53 -0.75 4.63 4.24 2awpA1 HIS 74 HB2 -0.96 0.19 0.17 -0.04 3.26 2.63 2awpA1 HIS 74 HB3 -0.75 -0.07 -0.01 -0.04 3.20 2.33 2awpA1 HIS 74 HD2 -0.25 -0.03 -0.03 -0.04 6.97 6.61 2awpA1 HIS 74 HE1 -0.13 -0.05 -0.04 -0.04 7.75 7.49 2awpA1 SER 75 H 0.09 0.55 -0.07 -0.55 8.46 8.49 2awpA1 SER 75 HA 0.45 0.02 0.52 -0.75 4.49 4.72 2awpA1 SER 75 HB2 -0.04 0.09 0.19 -0.04 3.95 4.14 2awpA1 SER 75 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2awpA1 PHE 76 H -0.20 0.60 -0.18 -0.55 8.34 8.00 2awpA1 PHE 76 HA -0.19 0.03 0.42 -0.75 4.62 4.12 2awpA1 PHE 76 HB2 -1.07 0.10 0.05 -0.04 3.15 2.18 2awpA1 PHE 76 HB3 -0.21 0.07 -0.00 -0.04 3.06 2.88 2awpA1 PHE 76 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.05 2awpA1 PHE 76 HE2 0.28 -0.06 -0.35 -0.04 7.38 7.21 2awpA1 PHE 76 HZ 0.15 0.14 -0.79 -0.04 7.32 6.78 2awpA1 TYR 77 H -0.01 0.47 -0.25 -0.55 8.29 7.94 2awpA1 TYR 77 HA -0.05 0.06 0.50 -0.75 4.56 4.32 2awpA1 TYR 77 HB2 0.03 -0.00 0.06 -0.04 3.06 3.11 2awpA1 TYR 77 HB3 -0.54 0.13 0.25 -0.04 2.98 2.78 2awpA1 TYR 77 HD2 -0.94 0.08 -0.05 -0.04 7.15 6.20 2awpA1 TYR 77 HE2 -0.47 -0.00 0.02 -0.04 6.85 6.36 2awpA1 TRP 78 H -0.24 0.65 -0.02 -0.55 7.97 7.82 2awpA1 TRP 78 HA -0.16 -0.01 0.39 -0.75 4.62 4.10 2awpA1 TRP 78 HB2 -0.09 0.12 0.15 -0.04 3.23 3.37 2awpA1 TRP 78 HB3 -0.19 -0.11 0.04 -0.04 3.23 2.92 2awpA1 TRP 78 HD1 0.41 0.01 -0.17 -0.04 7.22 7.43 2awpA1 TRP 78 HE1 0.74 -0.05 -0.08 -0.04 10.20 10.77 2awpA1 TRP 78 HE3 -0.03 0.04 -0.02 -0.04 7.59 7.54 2awpA1 TRP 78 HZ2 -0.04 -0.06 -0.26 -0.04 7.44 7.03 2awpA1 TRP 78 HZ3 0.12 0.00 -0.06 -0.04 7.13 7.15 2awpA1 TRP 78 HH2 0.20 -0.04 -0.08 -0.04 7.19 7.24 2awpA1 ASP 79 H -0.20 0.54 -0.10 -0.55 8.40 8.09 2awpA1 ASP 79 HA -0.36 0.05 0.57 -0.75 4.63 4.13 2awpA1 ASP 79 HB2 -1.23 0.06 0.12 -0.04 2.71 1.62 2awpA1 ASP 79 HB3 -1.75 -0.08 0.11 -0.04 2.70 0.94 2awpA1 SER 80 H -0.35 0.32 -0.43 -0.55 8.46 7.45 2awpA1 SER 80 HA -0.05 -0.00 0.68 -0.75 4.49 4.36 2awpA1 SER 80 HB2 -0.00 0.25 0.27 -0.04 3.95 4.42 2awpA1 SER 80 HB3 0.11 -0.13 0.26 -0.04 3.93 4.13 2awpA1 MET 81 H -0.15 0.39 -0.46 -0.55 8.47 7.70 2awpA1 MET 81 HA -0.37 0.24 0.86 -0.75 4.52 4.49 2awpA1 MET 81 HB2 -0.08 0.06 0.02 -0.04 2.15 2.12 2awpA1 MET 81 HB3 -0.27 -0.10 0.07 -0.04 2.03 1.69 2awpA1 MET 81 HG2 -0.54 -0.01 -0.17 -0.04 2.63 1.87 2awpA1 MET 81 HG3 -0.18 0.07 -0.28 -0.04 2.56 2.13 2awpA1 MET 81 HE3 -0.48 0.02 -0.10 -0.04 2.10 1.50 2awpA1 GLY 82 H -0.32 0.36 0.24 -0.55 8.43 8.17 2awpA1 GLY 82 HA2 -0.65 -0.03 0.31 -0.51 4.01 3.13 2awpA1 GLY 82 HA3 -0.16 0.08 0.43 -0.51 4.01 3.85 2awpA1 PRO 83 HA -0.12 0.17 0.72 -0.51 4.44 4.71 2awpA1 PRO 83 HB2 -0.05 -0.00 0.10 -0.04 2.28 2.28 2awpA1 PRO 83 HB3 -0.11 0.14 0.21 -0.04 2.02 2.22 2awpA1 PRO 83 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2awpA1 PRO 83 HG3 -0.03 -0.09 0.12 -0.04 2.03 1.99 2awpA1 PRO 83 HD2 -0.06 0.14 0.20 -0.04 3.68 3.92 2awpA1 PRO 83 HD3 -0.48 0.03 0.09 -0.04 3.65 3.25 2awpA1 ASN 84 H -0.04 0.14 0.19 -0.55 8.53 8.29 2awpA1 ASN 84 HA -0.01 0.01 0.37 -0.75 4.76 4.38 2awpA1 ASN 84 HB2 -0.01 0.17 0.06 -0.04 2.88 3.05 2awpA1 ASN 84 HB3 -0.01 -0.04 0.16 -0.04 2.79 2.86 2awpA1 ASN 84 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2awpA1 ASN 84 HD22 -0.01 0.05 0.08 -0.04 7.74 7.83 2awpA1 CYS 85 H -0.07 0.12 -0.27 -0.55 8.50 7.73 2awpA1 CYS 85 HA 0.03 0.08 0.76 -0.75 4.58 4.70 2awpA1 CYS 85 HB2 -0.18 0.24 -0.16 -0.04 2.97 2.83 2awpA1 CYS 85 HB3 -0.19 0.03 -0.06 -0.04 2.97 2.71 2awpA1 GLY 86 H -0.23 0.59 -0.08 -0.55 8.43 8.17 2awpA1 GLY 86 HA2 -0.13 0.03 0.25 -0.51 4.01 3.66 2awpA1 GLY 86 HA3 -0.06 0.05 0.41 -0.51 4.01 3.91 2awpA1 GLY 87 H 0.15 0.12 0.16 -0.55 8.43 8.31 2awpA1 GLY 87 HA2 0.12 -0.05 0.30 -0.51 4.01 3.87 2awpA1 GLY 87 HA3 0.12 0.07 0.46 -0.51 4.01 4.14 2awpA1 GLU 88 H -0.03 0.07 0.15 -0.55 8.60 8.25 2awpA1 GLU 88 HA -0.74 0.03 0.47 -0.75 4.29 3.30 2awpA1 GLU 88 HB2 -0.15 -0.01 0.10 -0.04 2.09 2.00 2awpA1 GLU 88 HB3 -0.31 0.09 0.04 -0.04 1.99 1.77 2awpA1 GLU 88 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.25 2awpA1 GLU 88 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.27 2awpA1 PRO 89 HA -2.55 0.11 0.46 -0.51 4.44 1.94 2awpA1 PRO 89 HB2 -0.84 -0.09 -0.17 -0.04 2.28 1.14 2awpA1 PRO 89 HB3 -2.33 0.04 -0.01 -0.04 2.02 -0.32 2awpA1 PRO 89 HG2 -0.59 -0.02 0.04 -0.04 2.03 1.42 2awpA1 PRO 89 HG3 -0.83 0.04 0.02 -0.04 2.03 1.22 2awpA1 PRO 89 HD2 -1.06 -0.00 0.22 -0.04 3.68 2.79 2awpA1 PRO 89 HD3 -2.19 0.20 0.16 -0.04 3.65 1.78 2awpA1 HIS 90 H -0.77 0.24 0.19 -0.55 8.41 7.53 2awpA1 HIS 90 HA -0.19 0.13 0.64 -0.75 4.63 4.46 2awpA1 HIS 90 HB2 -0.07 -0.06 0.07 -0.04 3.26 3.17 2awpA1 HIS 90 HB3 -0.13 0.16 -0.09 -0.04 3.20 3.11 2awpA1 HIS 90 HD2 0.02 -0.04 -0.23 -0.04 6.97 6.67 2awpA1 HIS 90 HE1 0.22 0.05 0.02 -0.04 7.75 7.99 2awpA1 GLY 91 H 0.04 0.17 0.13 -0.55 8.43 8.22 2awpA1 GLY 91 HA2 0.03 0.10 0.35 -0.51 4.01 3.98 2awpA1 GLY 91 HA3 0.04 0.11 0.58 -0.51 4.01 4.23 2awpA1 GLU 92 H -0.00 0.21 0.19 -0.55 8.60 8.45 2awpA1 GLU 92 HA -0.02 0.07 0.23 -0.75 4.29 3.81 2awpA1 GLU 92 HB2 0.00 0.02 0.20 -0.04 2.09 2.27 2awpA1 GLU 92 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2awpA1 GLU 92 HG2 0.00 0.09 0.01 -0.04 2.34 2.40 2awpA1 GLU 92 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 2awpA1 ILE 93 H -0.04 0.16 -0.17 -0.55 8.25 7.66 2awpA1 ILE 93 HA -0.02 0.07 0.35 -0.75 4.18 3.82 2awpA1 ILE 93 HB 0.04 0.04 -0.05 -0.04 1.89 1.87 2awpA1 ILE 93 HG12 0.28 0.04 -0.08 -0.04 1.49 1.69 2awpA1 ILE 93 HG13 -0.05 -0.04 -0.13 -0.04 1.21 0.94 2awpA1 ILE 93 HG23 -0.07 0.04 -0.05 -0.04 0.93 0.81 2awpA1 ILE 93 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 2awpA1 LYS 94 H -0.18 0.32 -0.50 -0.55 8.42 7.51 2awpA1 LYS 94 HA -0.28 0.03 0.36 -0.75 4.32 3.68 2awpA1 LYS 94 HB2 -0.27 -0.03 -0.49 -0.04 1.87 1.04 2awpA1 LYS 94 HB3 -0.12 0.15 -0.08 -0.04 1.79 1.69 2awpA1 LYS 94 HG2 -0.10 -0.03 -0.35 -0.04 1.46 0.95 2awpA1 LYS 94 HG3 -0.19 -0.01 -0.09 -0.04 1.46 1.13 2awpA1 LYS 94 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 2awpA1 LYS 94 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.48 2awpA1 LYS 94 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 2awpA1 LYS 94 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 2awpA1 GLU 95 H -0.06 0.30 -0.22 -0.55 8.60 8.07 2awpA1 GLU 95 HA -0.03 0.06 0.44 -0.75 4.29 4.01 2awpA1 GLU 95 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 2awpA1 GLU 95 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2awpA1 GLU 95 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2awpA1 GLU 95 HG3 -0.04 -0.06 -0.05 -0.04 2.34 2.15 2awpA1 LYS 96 H -0.03 0.43 -0.10 -0.55 8.42 8.17 2awpA1 LYS 96 HA -0.00 0.07 0.41 -0.75 4.32 4.04 2awpA1 LYS 96 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 2awpA1 LYS 96 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2awpA1 LYS 96 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 2awpA1 LYS 96 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.29 2awpA1 LYS 96 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 2awpA1 LYS 96 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2awpA1 LYS 96 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 2awpA1 LYS 96 HE3 -0.01 -0.21 0.06 -0.04 2.99 2.79 2awpA1 ILE 97 H -0.01 0.59 -0.21 -0.55 8.25 8.06 2awpA1 ILE 97 HA 0.24 0.05 0.49 -0.75 4.18 4.21 2awpA1 ILE 97 HB -0.04 0.13 0.09 -0.04 1.89 2.03 2awpA1 ILE 97 HG12 -0.30 -0.03 -0.03 -0.04 1.49 1.10 2awpA1 ILE 97 HG13 -0.07 0.02 -0.00 -0.04 1.21 1.12 2awpA1 ILE 97 HG23 0.17 -0.04 -0.30 -0.04 0.93 0.72 2awpA1 ILE 97 HD13 -0.17 -0.02 -0.08 -0.04 0.88 0.57 2awpA1 GLN 98 H 0.02 0.55 -0.21 -0.55 8.47 8.28 2awpA1 GLN 98 HA 0.08 -0.08 0.15 -0.75 4.36 3.75 2awpA1 GLN 98 HB2 0.01 0.18 0.15 -0.04 2.15 2.45 2awpA1 GLN 98 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2awpA1 GLN 98 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 2awpA1 GLN 98 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 2awpA1 GLN 98 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.81 2awpA1 GLN 98 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.53 2awpA1 GLU 99 H 0.02 0.44 -0.26 -0.55 8.60 8.26 2awpA1 GLU 99 HA -0.00 0.03 0.32 -0.75 4.29 3.89 2awpA1 GLU 99 HB2 -0.01 0.09 0.19 -0.04 2.09 2.32 2awpA1 GLU 99 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 2awpA1 GLU 99 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.28 2awpA1 GLU 99 HG3 -0.00 0.13 0.06 -0.04 2.34 2.49 2awpA1 ASP 100 H -0.00 0.34 -0.16 -0.55 8.40 8.03 2awpA1 ASP 100 HA -0.16 0.15 0.54 -0.75 4.63 4.40 2awpA1 ASP 100 HB2 -0.20 0.01 0.14 -0.04 2.71 2.62 2awpA1 ASP 100 HB3 -0.44 0.13 0.16 -0.04 2.70 2.51 2awpA1 PHE 101 H 0.13 0.52 -0.03 -0.55 8.34 8.41 2awpA1 PHE 101 HA 0.07 0.24 0.97 -0.75 4.62 5.14 2awpA1 PHE 101 HB2 0.12 0.06 0.04 -0.04 3.15 3.33 2awpA1 PHE 101 HB3 0.14 -0.13 0.07 -0.04 3.06 3.10 2awpA1 PHE 101 HD2 0.08 -0.00 -0.01 -0.04 7.28 7.31 2awpA1 PHE 101 HE2 0.07 -0.06 -0.10 -0.04 7.38 7.24 2awpA1 PHE 101 HZ 0.16 -0.12 -0.41 -0.04 7.32 6.92 2awpA1 GLY 102 H 0.10 0.40 -0.10 -0.55 8.43 8.28 2awpA1 GLY 102 HA2 0.05 0.11 0.42 -0.51 4.01 4.09 2awpA1 GLY 102 HA3 0.07 0.07 0.67 -0.51 4.01 4.31 2awpA1 SER 103 H 0.16 0.32 -0.52 -0.55 8.46 7.88 2awpA1 SER 103 HA 0.09 0.13 0.51 -0.75 4.49 4.47 2awpA1 SER 103 HB2 0.05 -0.06 0.12 -0.04 3.95 4.03 2awpA1 SER 103 HB3 0.05 0.24 -0.19 -0.04 3.93 3.99 2awpA1 PHE 104 H 0.18 0.23 0.11 -0.55 8.34 8.30 2awpA1 PHE 104 HA 0.08 0.11 0.53 -0.75 4.62 4.59 2awpA1 PHE 104 HB2 -0.09 0.06 0.13 -0.04 3.15 3.21 2awpA1 PHE 104 HB3 -0.04 -0.01 0.14 -0.04 3.06 3.11 2awpA1 PHE 104 HD2 0.07 -0.03 -0.02 -0.04 7.28 7.27 2awpA1 PHE 104 HE2 0.52 0.02 -0.07 -0.04 7.38 7.81 2awpA1 PHE 104 HZ 0.35 0.08 -0.02 -0.04 7.32 7.69 2awpA1 ASN 105 H 0.00 0.12 -0.10 -0.55 8.53 8.00 2awpA1 ASN 105 HA -0.48 0.10 0.38 -0.75 4.76 4.01 2awpA1 ASN 105 HB2 -0.05 -0.01 0.05 -0.04 2.88 2.82 2awpA1 ASN 105 HB3 -0.12 0.06 -0.06 -0.04 2.79 2.63 2awpA1 ASN 105 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 2awpA1 ASN 105 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 2awpA1 ASN 106 H -0.03 0.07 -0.34 -0.55 8.53 7.69 2awpA1 ASN 106 HA -0.04 0.05 0.51 -0.75 4.76 4.53 2awpA1 ASN 106 HB2 0.13 0.07 0.11 -0.04 2.88 3.14 2awpA1 ASN 106 HB3 0.12 0.06 0.06 -0.04 2.79 3.00 2awpA1 ASN 106 HD21 0.04 -0.05 0.01 -0.04 7.03 6.99 2awpA1 ASN 106 HD22 0.09 0.41 0.21 -0.04 7.74 8.41 2awpA1 PHE 107 H 0.05 0.41 -0.13 -0.55 8.34 8.12 2awpA1 PHE 107 HA -0.46 0.04 0.40 -0.75 4.62 3.84 2awpA1 PHE 107 HB2 -0.77 0.01 0.08 -0.04 3.15 2.42 2awpA1 PHE 107 HB3 -0.22 0.07 0.19 -0.04 3.06 3.06 2awpA1 PHE 107 HD2 -0.55 0.02 -0.04 -0.04 7.28 6.67 2awpA1 PHE 107 HE2 0.30 0.02 -0.09 -0.04 7.38 7.57 2awpA1 PHE 107 HZ -0.13 -0.00 -0.11 -0.04 7.32 7.04 2awpA1 LYS 108 H -0.62 0.61 -0.13 -0.55 8.42 7.73 2awpA1 LYS 108 HA -1.15 0.00 0.29 -0.75 4.32 2.71 2awpA1 LYS 108 HB2 -1.68 0.03 0.06 -0.04 1.87 0.23 2awpA1 LYS 108 HB3 -0.84 0.06 0.13 -0.04 1.79 1.10 2awpA1 LYS 108 HG2 -0.94 0.00 -0.17 -0.04 1.46 0.31 2awpA1 LYS 108 HG3 -2.69 -0.02 0.01 -0.04 1.46 -1.28 2awpA1 LYS 108 HD2 -0.95 0.03 -0.03 -0.04 1.69 0.69 2awpA1 LYS 108 HD3 -0.70 -0.05 -0.05 -0.04 1.68 0.84 2awpA1 LYS 108 HE2 -0.52 -0.01 -0.04 -0.04 2.99 2.37 2awpA1 LYS 108 HE3 -1.02 0.02 -0.00 -0.04 2.99 1.95 2awpA1 ASN 109 H -0.34 0.57 -0.17 -0.55 8.53 8.04 2awpA1 ASN 109 HA -0.17 0.01 0.49 -0.75 4.76 4.33 2awpA1 ASN 109 HB2 -0.11 0.12 0.20 -0.04 2.88 3.05 2awpA1 ASN 109 HB3 -0.07 -0.05 -0.00 -0.04 2.79 2.63 2awpA1 ASN 109 HD21 -0.10 -0.06 -0.04 -0.04 7.03 6.79 2awpA1 ASN 109 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.57 2awpA1 GLU 110 H -0.09 0.58 -0.03 -0.55 8.60 8.51 2awpA1 GLU 110 HA 0.03 0.02 0.49 -0.75 4.29 4.08 2awpA1 GLU 110 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 2awpA1 GLU 110 HB3 0.14 -0.04 0.06 -0.04 1.99 2.10 2awpA1 GLU 110 HG2 0.08 -0.06 0.04 -0.04 2.34 2.37 2awpA1 GLU 110 HG3 0.05 0.28 0.15 -0.04 2.34 2.78 2awpA1 PHE 111 H -0.09 0.77 -0.04 -0.55 8.34 8.42 2awpA1 PHE 111 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 2awpA1 PHE 111 HB2 -0.59 0.08 0.05 -0.04 3.15 2.64 2awpA1 PHE 111 HB3 0.15 0.05 0.01 -0.04 3.06 3.24 2awpA1 PHE 111 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2awpA1 PHE 111 HE2 -0.23 0.00 -0.22 -0.04 7.38 6.90 2awpA1 PHE 111 HZ -0.14 0.08 -0.51 -0.04 7.32 6.71 2awpA1 SER 112 H 0.11 0.64 -0.17 -0.55 8.46 8.49 2awpA1 SER 112 HA -0.02 -0.02 0.36 -0.75 4.49 4.05 2awpA1 SER 112 HB2 -0.00 0.10 0.12 -0.04 3.95 4.12 2awpA1 SER 112 HB3 0.07 -0.08 0.00 -0.04 3.93 3.88 2awpA1 ASN 113 H -0.01 0.48 -0.25 -0.55 8.53 8.21 2awpA1 ASN 113 HA -0.02 -0.01 0.43 -0.75 4.76 4.41 2awpA1 ASN 113 HB2 0.02 0.14 0.22 -0.04 2.88 3.21 2awpA1 ASN 113 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 2awpA1 ASN 113 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 2awpA1 ASN 113 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 2awpA1 VAL 114 H 0.02 0.60 -0.08 -0.55 8.24 8.22 2awpA1 VAL 114 HA 0.04 0.02 0.41 -0.75 4.13 3.84 2awpA1 VAL 114 HB 0.08 0.10 0.11 -0.04 2.12 2.36 2awpA1 VAL 114 HG13 0.11 -0.02 -0.27 -0.04 0.97 0.75 2awpA1 VAL 114 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 2awpA1 LEU 115 H -0.27 0.64 -0.07 -0.55 8.37 8.12 2awpA1 LEU 115 HA -0.24 -0.02 0.39 -0.75 4.35 3.73 2awpA1 LEU 115 HB2 -0.39 0.08 0.10 -0.04 1.64 1.38 2awpA1 LEU 115 HB3 -0.42 -0.04 -0.08 -0.04 1.64 1.07 2awpA1 LEU 115 HG -1.10 0.09 0.03 -0.04 1.64 0.62 2awpA1 LEU 115 HD13 -1.31 -0.02 -0.15 -0.04 0.93 -0.59 2awpA1 LEU 115 HD23 -0.65 -0.02 -0.02 -0.04 0.89 0.15 2awpA1 CYS 116 H -0.12 0.65 -0.16 -0.55 8.50 8.33 2awpA1 CYS 116 HA -0.10 -0.01 0.45 -0.75 4.58 4.17 2awpA1 CYS 116 HB2 -0.05 0.11 0.12 -0.04 2.97 3.11 2awpA1 CYS 116 HB3 -0.05 -0.08 -0.00 -0.04 2.97 2.80 2awpA1 GLY 117 H -0.02 0.38 -0.39 -0.55 8.43 7.86 2awpA1 GLY 117 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2awpA1 GLY 117 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 2awpA1 HIS 118 H 0.08 0.28 -0.36 -0.55 8.41 7.86 2awpA1 HIS 118 HA 0.05 -0.06 0.23 -0.75 4.63 4.10 2awpA1 HIS 118 HB2 -0.01 0.05 -0.01 -0.04 3.26 3.25 2awpA1 HIS 118 HB3 -0.05 0.03 -0.05 -0.04 3.20 3.09 2awpA1 HIS 118 HD2 -0.05 0.14 -0.76 -0.04 6.97 6.26 2awpA1 HIS 118 HE1 0.20 -0.11 -0.32 -0.04 7.75 7.47 2awpA1 PHE 119 H -0.25 0.07 0.17 -0.55 8.34 7.77 2awpA1 PHE 119 HA -0.10 0.10 0.70 -0.75 4.62 4.57 2awpA1 PHE 119 HB2 -0.13 0.08 0.11 -0.04 3.15 3.16 2awpA1 PHE 119 HB3 -0.22 -0.05 0.13 -0.04 3.06 2.88 2awpA1 PHE 119 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.13 2awpA1 PHE 119 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 2awpA1 PHE 119 HZ -0.04 -0.02 -0.00 -0.04 7.32 7.22 2awpA1 GLY 120 H -0.68 0.11 0.16 -0.55 8.43 7.47 2awpA1 GLY 120 HA2 -0.52 -0.04 0.35 -0.51 4.01 3.28 2awpA1 GLY 120 HA3 -0.29 0.06 0.59 -0.51 4.01 3.86 2awpA1 SER 121 H -0.56 0.06 0.19 -0.55 8.46 7.60 2awpA1 SER 121 HA -0.84 0.04 0.46 -0.75 4.49 3.41 2awpA1 SER 121 HB2 -1.25 -0.02 0.19 -0.04 3.95 2.83 2awpA1 SER 121 HB3 -3.40 0.04 0.09 -0.04 3.93 0.62 2awpA1 GLY 122 H -0.58 0.11 0.15 -0.55 8.43 7.56 2awpA1 GLY 122 HA2 0.01 0.04 0.44 -0.51 4.01 4.00 2awpA1 GLY 122 HA3 -0.41 0.21 0.42 -0.51 4.01 3.72 2awpA1 TRP 123 H -0.13 0.58 0.28 -0.55 7.97 8.15 2awpA1 TRP 123 HA -0.33 0.14 0.98 -0.75 4.62 4.65 2awpA1 TRP 123 HB2 0.20 -0.04 -0.08 -0.04 3.23 3.28 2awpA1 TRP 123 HB3 -0.85 0.05 -0.13 -0.04 3.23 2.25 2awpA1 TRP 123 HD1 0.24 -0.00 -0.38 -0.04 7.22 7.04 2awpA1 TRP 123 HE1 0.15 0.09 -0.01 -0.04 10.20 10.40 2awpA1 TRP 123 HE3 -0.65 0.03 -0.30 -0.04 7.59 6.62 2awpA1 TRP 123 HZ2 -0.74 -0.01 -0.08 -0.04 7.44 6.58 2awpA1 TRP 123 HZ3 -0.73 -0.00 -0.13 -0.04 7.13 6.23 2awpA1 TRP 123 HH2 -1.50 -0.01 -0.19 -0.04 7.19 5.45 2awpA1 GLY 124 H -0.30 0.60 0.36 -0.55 8.43 8.54 2awpA1 GLY 124 HA2 0.10 0.21 1.00 -0.51 4.01 4.81 2awpA1 GLY 124 HA3 -0.21 0.02 0.37 -0.51 4.01 3.67 2awpA1 TRP 125 H 0.58 0.78 0.36 -0.55 7.97 9.14 2awpA1 TRP 125 HA 0.34 0.27 1.12 -0.75 4.62 5.59 2awpA1 TRP 125 HB2 0.18 -0.09 -0.09 -0.04 3.23 3.19 2awpA1 TRP 125 HB3 0.17 0.05 -0.12 -0.04 3.23 3.30 2awpA1 TRP 125 HD1 0.17 0.03 -0.48 -0.04 7.22 6.90 2awpA1 TRP 125 HE1 0.15 0.04 -0.24 -0.04 10.20 10.12 2awpA1 TRP 125 HE3 0.17 0.09 -0.08 -0.04 7.59 7.73 2awpA1 TRP 125 HZ2 -0.49 0.17 -0.08 -0.04 7.44 7.01 2awpA1 TRP 125 HZ3 -0.15 0.01 -0.15 -0.04 7.13 6.80 2awpA1 TRP 125 HH2 -0.17 -0.01 -0.08 -0.04 7.19 6.90 2awpA1 LEU 126 H 0.31 0.50 0.28 -0.55 8.37 8.92 2awpA1 LEU 126 HA 0.20 0.29 0.85 -0.75 4.35 4.93 2awpA1 LEU 126 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 2awpA1 LEU 126 HB3 0.17 -0.12 0.17 -0.04 1.64 1.81 2awpA1 LEU 126 HG 0.13 0.01 -0.26 -0.04 1.64 1.47 2awpA1 LEU 126 HD13 0.09 0.05 -0.06 -0.04 0.93 0.97 2awpA1 LEU 126 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.69 2awpA1 VAL 127 H 0.22 0.71 0.23 -0.55 8.24 8.84 2awpA1 VAL 127 HA 0.16 0.19 0.83 -0.75 4.13 4.56 2awpA1 VAL 127 HB 0.03 0.01 -0.52 -0.04 2.12 1.61 2awpA1 VAL 127 HG13 0.14 0.00 -0.46 -0.04 0.97 0.61 2awpA1 VAL 127 HG23 0.07 0.01 -0.48 -0.04 0.95 0.50 2awpA1 LEU 128 H 0.07 0.63 0.13 -0.55 8.37 8.65 2awpA1 LEU 128 HA 0.05 0.12 0.63 -0.75 4.35 4.39 2awpA1 LEU 128 HB2 0.05 -0.02 0.00 -0.04 1.64 1.62 2awpA1 LEU 128 HB3 0.03 -0.01 0.14 -0.04 1.64 1.76 2awpA1 LEU 128 HG 0.01 0.07 -0.24 -0.04 1.64 1.45 2awpA1 LEU 128 HD13 0.02 0.01 -0.34 -0.04 0.93 0.58 2awpA1 LEU 128 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 2awpA1 ASN 129 H 0.03 0.74 0.10 -0.55 8.53 8.85 2awpA1 ASN 129 HA 0.00 0.22 0.49 -0.75 4.76 4.72 2awpA1 ASN 129 HB2 0.01 0.05 0.17 -0.04 2.88 3.08 2awpA1 ASN 129 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 2awpA1 ASN 129 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.93 2awpA1 ASN 129 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 2awpA1 ASN 130 H -0.01 0.26 0.09 -0.55 8.53 8.33 2awpA1 ASN 130 HA -0.01 0.16 0.40 -0.75 4.76 4.56 2awpA1 ASN 130 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 2awpA1 ASN 130 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 2awpA1 ASN 130 HD21 -0.04 0.53 0.06 -0.04 7.03 7.55 2awpA1 ASN 130 HD22 -0.02 -0.08 0.05 -0.04 7.74 7.65 2awpA1 ASN 131 H -0.00 -0.04 -0.59 -0.55 8.53 7.34 2awpA1 ASN 131 HA -0.01 0.22 0.68 -0.75 4.76 4.90 2awpA1 ASN 131 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.81 2awpA1 ASN 131 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.69 2awpA1 ASN 131 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 2awpA1 ASN 131 HD22 -0.01 0.06 0.07 -0.04 7.74 7.83 2awpA1 ASN 132 H -0.00 0.47 -0.24 -0.55 8.53 8.21 2awpA1 ASN 132 HA 0.00 0.08 0.22 -0.75 4.76 4.31 2awpA1 ASN 132 HB2 -0.00 -0.02 -0.38 -0.04 2.88 2.43 2awpA1 ASN 132 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 2awpA1 ASN 132 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2awpA1 ASN 132 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.72 2awpA1 LYS 133 H -0.01 -0.04 -0.39 -0.55 8.42 7.43 2awpA1 LYS 133 HA -0.03 0.21 0.95 -0.75 4.32 4.69 2awpA1 LYS 133 HB2 -0.03 -0.12 -0.07 -0.04 1.87 1.61 2awpA1 LYS 133 HB3 -0.08 0.11 -0.06 -0.04 1.79 1.73 2awpA1 LYS 133 HG2 -0.02 0.12 -0.21 -0.04 1.46 1.30 2awpA1 LYS 133 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2awpA1 LYS 133 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.58 2awpA1 LYS 133 HD3 -0.03 0.13 -0.20 -0.04 1.68 1.55 2awpA1 LYS 133 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 2awpA1 LYS 133 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2awpA1 LEU 134 H -0.04 0.15 0.11 -0.55 8.37 8.04 2awpA1 LEU 134 HA 0.08 0.28 0.74 -0.75 4.35 4.70 2awpA1 LEU 134 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 2awpA1 LEU 134 HB3 0.32 0.00 -0.08 -0.04 1.64 1.84 2awpA1 LEU 134 HG 0.05 0.00 -0.05 -0.04 1.64 1.60 2awpA1 LEU 134 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.75 2awpA1 LEU 134 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.73 2awpA1 VAL 135 H 0.16 0.59 0.40 -0.55 8.24 8.85 2awpA1 VAL 135 HA 0.25 0.17 0.69 -0.75 4.13 4.49 2awpA1 VAL 135 HB 0.15 0.02 0.09 -0.04 2.12 2.34 2awpA1 VAL 135 HG13 0.01 0.02 -0.27 -0.04 0.97 0.68 2awpA1 VAL 135 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.81 2awpA1 ILE 136 H 0.36 0.19 0.16 -0.55 8.25 8.41 2awpA1 ILE 136 HA 0.34 0.35 1.07 -0.75 4.18 5.18 2awpA1 ILE 136 HB 0.34 -0.03 0.10 -0.04 1.89 2.27 2awpA1 ILE 136 HG12 0.29 0.03 -0.02 -0.04 1.49 1.75 2awpA1 ILE 136 HG13 0.45 -0.08 -0.16 -0.04 1.21 1.38 2awpA1 ILE 136 HG23 0.48 0.01 -0.14 -0.04 0.93 1.25 2awpA1 ILE 136 HD13 0.21 0.02 -0.14 -0.04 0.88 0.93 2awpA1 LEU 137 H 0.40 0.52 0.29 -0.55 8.37 9.04 2awpA1 LEU 137 HA 0.23 0.18 0.81 -0.75 4.35 4.82 2awpA1 LEU 137 HB2 0.27 -0.07 -0.14 -0.04 1.64 1.66 2awpA1 LEU 137 HB3 0.18 0.06 -0.06 -0.04 1.64 1.78 2awpA1 LEU 137 HG 0.16 -0.05 -0.46 -0.04 1.64 1.25 2awpA1 LEU 137 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 2awpA1 LEU 137 HD23 0.11 0.06 -0.06 -0.04 0.89 0.96 2awpA1 GLN 138 H 0.24 0.25 0.17 -0.55 8.47 8.58 2awpA1 GLN 138 HA 0.37 0.26 0.99 -0.75 4.36 5.22 2awpA1 GLN 138 HB2 0.14 0.08 0.04 -0.04 2.15 2.38 2awpA1 GLN 138 HB3 0.19 -0.01 -0.06 -0.04 2.02 2.10 2awpA1 GLN 138 HG2 0.21 -0.07 0.05 -0.04 2.40 2.54 2awpA1 GLN 138 HG3 0.29 -0.01 -0.16 -0.04 2.39 2.46 2awpA1 GLN 138 HE21 0.12 0.03 -0.07 -0.04 6.97 7.02 2awpA1 GLN 138 HE22 0.15 -0.03 -0.05 -0.04 7.69 7.72 2awpA1 THR 139 H 0.36 0.67 0.29 -0.55 8.28 9.05 2awpA1 THR 139 HA 0.28 0.18 0.77 -0.75 4.39 4.87 2awpA1 THR 139 HB 0.31 -0.13 -0.16 -0.04 4.32 4.29 2awpA1 THR 139 HG23 0.12 -0.04 -0.47 -0.04 1.22 0.79 2awpA1 HIS 140 H 0.35 0.14 0.12 -0.55 8.41 8.47 2awpA1 HIS 140 HA 0.23 0.29 0.84 -0.75 4.63 5.23 2awpA1 HIS 140 HB2 0.23 0.01 0.01 -0.04 3.26 3.47 2awpA1 HIS 140 HB3 0.16 -0.07 0.07 -0.04 3.20 3.32 2awpA1 HIS 140 HD2 0.06 -0.07 -0.03 -0.04 6.97 6.89 2awpA1 HIS 140 HE1 -0.10 0.20 0.17 -0.04 7.75 7.98 2awpA1 ASP 141 H -0.34 0.79 0.14 -0.55 8.40 8.44 2awpA1 ASP 141 HA -0.08 -0.04 0.21 -0.75 4.63 3.97 2awpA1 ASP 141 HB2 0.16 0.10 0.01 -0.04 2.71 2.93 2awpA1 ASP 141 HB3 0.22 -0.01 0.12 -0.04 2.70 2.99 2awpA1 ALA 142 H 0.36 0.11 0.19 -0.55 8.40 8.52 2awpA1 ALA 142 HA 0.41 0.17 0.63 -0.75 4.34 4.81 2awpA1 ALA 142 HB3 0.06 -0.02 0.06 -0.04 1.41 1.48 2awpA1 GLY 143 H 0.36 0.43 -0.21 -0.55 8.43 8.47 2awpA1 GLY 143 HA2 0.35 0.01 0.28 -0.51 4.01 4.13 2awpA1 GLY 143 HA3 0.25 -0.00 0.25 -0.51 4.01 4.00 2awpA1 ASN 144 H 0.03 0.17 0.19 -0.55 8.53 8.37 2awpA1 ASN 144 HA -0.38 0.19 0.24 -0.75 4.76 4.05 2awpA1 ASN 144 HB2 -1.08 0.01 0.10 -0.04 2.88 1.87 2awpA1 ASN 144 HB3 -0.16 0.22 -0.11 -0.04 2.79 2.70 2awpA1 ASN 144 HD21 -0.43 -0.02 -0.03 -0.04 7.03 6.51 2awpA1 ASN 144 HD22 -0.17 0.14 -0.09 -0.04 7.74 7.58 2awpA1 PRO 145 HA -0.29 0.06 0.38 -0.51 4.44 4.08 2awpA1 PRO 145 HB2 -0.43 0.17 -0.19 -0.04 2.28 1.79 2awpA1 PRO 145 HB3 -0.27 0.01 -0.19 -0.04 2.02 1.53 2awpA1 PRO 145 HG2 -0.83 0.07 -0.18 -0.04 2.03 1.05 2awpA1 PRO 145 HG3 -0.67 0.05 -0.19 -0.04 2.03 1.18 2awpA1 PRO 145 HD2 -1.78 0.13 0.07 -0.04 3.68 2.06 2awpA1 PRO 145 HD3 -2.25 0.18 0.02 -0.04 3.65 1.56 2awpA1 ILE 146 H -0.57 0.08 -0.25 -0.55 8.25 6.96 2awpA1 ILE 146 HA -0.27 0.18 0.57 -0.75 4.18 3.91 2awpA1 ILE 146 HB -0.63 -0.08 0.04 -0.04 1.89 1.18 2awpA1 ILE 146 HG12 -0.33 0.09 0.04 -0.04 1.49 1.25 2awpA1 ILE 146 HG13 -0.56 -0.07 0.03 -0.04 1.21 0.57 2awpA1 ILE 146 HG23 -0.32 0.02 -0.12 -0.04 0.93 0.47 2awpA1 ILE 146 HD13 -0.91 0.01 -0.01 -0.04 0.88 -0.08 2awpA1 LYS 147 H -0.26 0.02 -0.13 -0.55 8.42 7.49 2awpA1 LYS 147 HA -0.10 0.16 0.45 -0.75 4.32 4.07 2awpA1 LYS 147 HB2 0.11 -0.01 0.06 -0.04 1.87 1.98 2awpA1 LYS 147 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.81 2awpA1 LYS 147 HG2 -0.35 -0.07 -0.01 -0.04 1.46 1.00 2awpA1 LYS 147 HG3 -0.17 -0.01 -0.16 -0.04 1.46 1.08 2awpA1 LYS 147 HD2 -0.08 0.01 0.15 -0.04 1.69 1.72 2awpA1 LYS 147 HD3 0.06 0.21 0.08 -0.04 1.68 1.99 2awpA1 LYS 147 HE2 -0.41 -0.15 0.01 -0.04 2.99 2.41 2awpA1 LYS 147 HE3 -0.14 -0.01 0.03 -0.04 2.99 2.82 2awpA1 ASP 148 H -0.15 0.38 -0.10 -0.55 8.40 7.98 2awpA1 ASP 148 HA -0.08 0.08 0.37 -0.75 4.63 4.24 2awpA1 ASP 148 HB2 -0.12 -0.09 -0.02 -0.04 2.71 2.44 2awpA1 ASP 148 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 2awpA1 ASN 149 H -0.14 0.20 -0.74 -0.55 8.53 7.30 2awpA1 ASN 149 HA -0.11 0.04 0.33 -0.75 4.76 4.27 2awpA1 ASN 149 HB2 -0.07 0.08 -0.10 -0.04 2.88 2.74 2awpA1 ASN 149 HB3 -0.06 0.10 0.11 -0.04 2.79 2.90 2awpA1 ASN 149 HD21 -0.04 -0.05 0.05 -0.04 7.03 6.96 2awpA1 ASN 149 HD22 -0.04 0.00 0.07 -0.04 7.74 7.73 2awpA1 THR 150 H -0.12 0.31 -0.06 -0.55 8.28 7.86 2awpA1 THR 150 HA -0.04 0.18 0.59 -0.75 4.39 4.36 2awpA1 THR 150 HB -0.03 -0.04 0.00 -0.04 4.32 4.21 2awpA1 THR 150 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.03 2awpA1 GLY 151 H -0.11 0.29 -0.07 -0.55 8.43 8.00 2awpA1 GLY 151 HA2 -0.04 0.07 0.05 -0.51 4.01 3.58 2awpA1 GLY 151 HA3 -0.03 0.08 0.48 -0.51 4.01 4.04 2awpA1 ILE 152 H -0.01 0.70 0.17 -0.55 8.25 8.55 2awpA1 ILE 152 HA -0.07 0.15 0.72 -0.75 4.18 4.22 2awpA1 ILE 152 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 2awpA1 ILE 152 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.36 2awpA1 ILE 152 HG13 -0.03 -0.08 -0.23 -0.04 1.21 0.82 2awpA1 ILE 152 HG23 0.05 0.02 -0.14 -0.04 0.93 0.82 2awpA1 ILE 152 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2awpA1 PRO 153 HA 0.17 0.06 0.44 -0.51 4.44 4.60 2awpA1 PRO 153 HB2 -0.28 0.04 0.00 -0.04 2.28 2.00 2awpA1 PRO 153 HB3 -0.11 0.04 -0.05 -0.04 2.02 1.86 2awpA1 PRO 153 HG2 -0.49 -0.03 0.01 -0.04 2.03 1.48 2awpA1 PRO 153 HG3 -0.57 -0.02 -0.03 -0.04 2.03 1.37 2awpA1 PRO 153 HD2 -0.12 0.11 0.16 -0.04 3.68 3.79 2awpA1 PRO 153 HD3 -0.22 0.36 0.21 -0.04 3.65 3.95 2awpA1 ILE 154 H 0.39 0.61 0.42 -0.55 8.25 9.13 2awpA1 ILE 154 HA 0.23 0.17 0.88 -0.75 4.18 4.71 2awpA1 ILE 154 HB 0.20 -0.01 -0.07 -0.04 1.89 1.97 2awpA1 ILE 154 HG12 0.14 0.02 -0.18 -0.04 1.49 1.43 2awpA1 ILE 154 HG13 0.11 -0.06 -0.26 -0.04 1.21 0.96 2awpA1 ILE 154 HG23 0.11 0.00 -0.09 -0.04 0.93 0.91 2awpA1 ILE 154 HD13 0.08 0.03 -0.23 -0.04 0.88 0.72 2awpA1 LEU 155 H 0.45 0.34 0.35 -0.55 8.37 8.97 2awpA1 LEU 155 HA 0.26 0.19 0.55 -0.75 4.35 4.60 2awpA1 LEU 155 HB2 0.24 -0.12 0.02 -0.04 1.64 1.74 2awpA1 LEU 155 HB3 0.30 0.11 0.05 -0.04 1.64 2.05 2awpA1 LEU 155 HG 0.13 -0.04 -0.32 -0.04 1.64 1.37 2awpA1 LEU 155 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2awpA1 LEU 155 HD23 0.00 0.07 0.14 -0.04 0.89 1.06 2awpA1 THR 156 H 0.32 0.33 0.16 -0.55 8.28 8.53 2awpA1 THR 156 HA 0.05 0.25 0.79 -0.75 4.39 4.73 2awpA1 THR 156 HB -0.40 -0.05 -0.13 -0.04 4.32 3.71 2awpA1 THR 156 HG23 0.11 0.01 -0.26 -0.04 1.22 1.04 2awpA1 CYS 157 H -0.22 0.59 0.26 -0.55 8.50 8.57 2awpA1 CYS 157 HA -0.06 0.13 0.71 -0.75 4.58 4.60 2awpA1 CYS 157 HB2 -1.68 0.04 -0.09 -0.04 2.97 1.20 2awpA1 CYS 157 HB3 -0.91 -0.07 0.05 -0.04 2.97 2.01 2awpA1 ASP 158 H -0.57 0.19 0.11 -0.55 8.40 7.58 2awpA1 ASP 158 HA -1.32 0.10 0.73 -0.75 4.63 3.39 2awpA1 ASP 158 HB2 -1.79 0.03 0.10 -0.04 2.71 1.01 2awpA1 ASP 158 HB3 -1.05 0.03 0.15 -0.04 2.70 1.79 2awpA1 ILE 159 H -0.61 0.56 0.40 -0.55 8.25 8.04 2awpA1 ILE 159 HA -0.12 0.25 0.87 -0.75 4.18 4.42 2awpA1 ILE 159 HB -0.08 0.04 0.12 -0.04 1.89 1.92 2awpA1 ILE 159 HG12 -0.19 0.08 -0.11 -0.04 1.49 1.23 2awpA1 ILE 159 HG13 -0.33 -0.03 -0.26 -0.04 1.21 0.54 2awpA1 ILE 159 HG23 -0.19 0.01 -0.20 -0.04 0.93 0.52 2awpA1 ILE 159 HD13 -0.17 -0.03 -0.29 -0.04 0.88 0.35 2awpA1 TRP 160 H -0.33 0.13 0.17 -0.55 7.97 7.39 2awpA1 TRP 160 HA -0.44 0.03 0.62 -0.75 4.62 4.08 2awpA1 TRP 160 HB2 -0.99 0.01 0.07 -0.04 3.23 2.28 2awpA1 TRP 160 HB3 -0.98 -0.11 0.03 -0.04 3.23 2.12 2awpA1 TRP 160 HD1 -1.04 0.19 0.21 -0.04 7.22 6.54 2awpA1 TRP 160 HE1 -0.03 0.56 -0.01 -0.04 10.20 10.69 2awpA1 TRP 160 HE3 -0.13 -0.08 0.02 -0.04 7.59 7.36 2awpA1 TRP 160 HZ2 0.11 -0.06 -0.22 -0.04 7.44 7.22 2awpA1 TRP 160 HZ3 0.11 0.01 -0.01 -0.04 7.13 7.20 2awpA1 TRP 160 HH2 0.14 0.01 -0.04 -0.04 7.19 7.26 2awpA1 GLU 161 H -0.33 0.13 0.15 -0.55 8.60 8.00 2awpA1 GLU 161 HA -1.00 0.20 0.35 -0.75 4.29 3.09 2awpA1 GLU 161 HB2 -0.32 -0.04 0.10 -0.04 2.09 1.79 2awpA1 GLU 161 HB3 -0.40 0.00 0.04 -0.04 1.99 1.59 2awpA1 GLU 161 HG2 -0.11 0.11 0.05 -0.04 2.34 2.34 2awpA1 GLU 161 HG3 -0.25 -0.00 0.09 -0.04 2.34 2.14 2awpA1 HIS 162 H -0.46 0.10 -0.20 -0.55 8.41 7.30 2awpA1 HIS 162 HA -0.23 0.02 0.39 -0.75 4.63 4.07 2awpA1 HIS 162 HB2 -0.29 0.02 0.04 -0.04 3.26 2.99 2awpA1 HIS 162 HB3 -0.24 0.01 0.05 -0.04 3.20 2.98 2awpA1 HIS 162 HD2 -1.18 0.05 -0.40 -0.04 6.97 5.40 2awpA1 HIS 162 HE1 -0.72 0.04 -0.03 -0.04 7.75 6.99 2awpA1 ALA 163 H -0.62 0.44 -0.54 -0.55 8.40 7.13 2awpA1 ALA 163 HA -0.29 0.02 0.36 -0.75 4.34 3.67 2awpA1 ALA 163 HB3 -0.28 0.03 -0.05 -0.04 1.41 1.07 2awpA1 TYR 164 H -0.64 0.34 -0.23 -0.55 8.29 7.21 2awpA1 TYR 164 HA -0.02 0.19 0.99 -0.75 4.56 4.96 2awpA1 TYR 164 HB2 -0.02 -0.06 0.02 -0.04 3.06 2.96 2awpA1 TYR 164 HB3 -1.29 0.10 -0.20 -0.04 2.98 1.55 2awpA1 TYR 164 HD2 -0.42 0.00 -0.30 -0.04 7.15 6.39 2awpA1 TYR 164 HE2 -0.10 0.15 -0.15 -0.04 6.85 6.72 2awpA1 TYR 165 H -0.24 0.41 0.14 -0.55 8.29 8.05 2awpA1 TYR 165 HA -0.02 0.18 0.21 -0.75 4.56 4.17 2awpA1 TYR 165 HB2 -0.34 0.20 0.02 -0.04 3.06 2.91 2awpA1 TYR 165 HB3 -0.15 -0.03 -0.06 -0.04 2.98 2.70 2awpA1 TYR 165 HD2 -0.16 0.04 -0.07 -0.04 7.15 6.92 2awpA1 TYR 165 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 2awpA1 ILE 166 H 0.03 0.13 -0.19 -0.55 8.25 7.68 2awpA1 ILE 166 HA -0.01 0.10 0.51 -0.75 4.18 4.02 2awpA1 ILE 166 HB 0.06 -0.03 0.01 -0.04 1.89 1.89 2awpA1 ILE 166 HG12 -0.10 0.04 -0.01 -0.04 1.49 1.38 2awpA1 ILE 166 HG13 -0.02 -0.05 0.01 -0.04 1.21 1.11 2awpA1 ILE 166 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2awpA1 ILE 166 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2awpA1 ASP 167 H 0.03 0.22 -0.18 -0.55 8.40 7.92 2awpA1 ASP 167 HA -0.18 0.10 0.41 -0.75 4.63 4.21 2awpA1 ASP 167 HB2 -0.06 0.14 0.11 -0.04 2.71 2.85 2awpA1 ASP 167 HB3 -0.58 0.10 0.05 -0.04 2.70 2.23 2awpA1 TYR 168 H 0.04 0.31 0.03 -0.55 8.29 8.13 2awpA1 TYR 168 HA -0.00 0.19 0.85 -0.75 4.56 4.84 2awpA1 TYR 168 HB2 0.13 0.06 -0.15 -0.04 3.06 3.05 2awpA1 TYR 168 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 2awpA1 TYR 168 HD2 0.13 -0.02 0.01 -0.04 7.15 7.22 2awpA1 TYR 168 HE2 0.20 0.05 0.02 -0.04 6.85 7.09 2awpA1 ARG 169 H -0.19 0.22 -0.08 -0.55 8.46 7.86 2awpA1 ARG 169 HA -1.34 0.12 0.37 -0.75 4.34 2.75 2awpA1 ARG 169 HB2 -0.16 0.12 -0.03 -0.04 1.90 1.78 2awpA1 ARG 169 HB3 -0.34 -0.09 0.21 -0.04 1.80 1.54 2awpA1 ARG 169 HG2 -0.17 0.04 -0.16 -0.04 1.67 1.34 2awpA1 ARG 169 HG3 -0.11 -0.01 -0.06 -0.04 1.67 1.46 2awpA1 ARG 169 HD2 -0.12 -0.06 0.04 -0.04 3.22 3.03 2awpA1 ARG 169 HD3 -0.29 0.15 0.09 -0.04 3.22 3.13 2awpA1 ASN 170 H -0.19 0.13 0.20 -0.55 8.53 8.13 2awpA1 ASN 170 HA 0.23 0.08 0.45 -0.75 4.76 4.76 2awpA1 ASN 170 HB2 0.09 0.02 0.15 -0.04 2.88 3.10 2awpA1 ASN 170 HB3 0.11 -0.02 0.13 -0.04 2.79 2.97 2awpA1 ASN 170 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 2awpA1 ASN 170 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.66 2awpA1 ASP 171 H 0.02 0.63 -0.50 -0.55 8.40 8.00 2awpA1 ASP 171 HA -0.01 0.09 0.44 -0.75 4.63 4.39 2awpA1 ASP 171 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 2awpA1 ASP 171 HB3 0.10 0.11 0.24 -0.04 2.70 3.12 2awpA1 ARG 172 H -0.14 0.53 0.06 -0.55 8.46 8.36 2awpA1 ARG 172 HA -0.85 0.02 0.37 -0.75 4.34 3.12 2awpA1 ARG 172 HB2 -0.43 0.05 0.08 -0.04 1.90 1.56 2awpA1 ARG 172 HB3 -0.23 0.08 0.08 -0.04 1.80 1.69 2awpA1 ARG 172 HG2 -0.32 -0.13 -0.16 -0.04 1.67 1.03 2awpA1 ARG 172 HG3 -0.97 -0.04 -0.01 -0.04 1.67 0.61 2awpA1 ARG 172 HD2 -0.15 0.06 0.01 -0.04 3.22 3.10 2awpA1 ARG 172 HD3 -0.17 0.03 -0.05 -0.04 3.22 2.98 2awpA1 PRO 173 HA -0.11 0.09 0.47 -0.51 4.44 4.37 2awpA1 PRO 173 HB2 -0.05 0.00 -0.02 -0.04 2.28 2.17 2awpA1 PRO 173 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 2awpA1 PRO 173 HG2 -0.04 0.05 0.05 -0.04 2.03 2.05 2awpA1 PRO 173 HG3 -0.06 0.11 0.06 -0.04 2.03 2.09 2awpA1 PRO 173 HD2 -0.07 0.01 0.02 -0.04 3.68 3.59 2awpA1 PRO 173 HD3 -0.10 0.18 0.17 -0.04 3.65 3.86 2awpA1 SER 174 H -0.11 0.24 -0.32 -0.55 8.46 7.73 2awpA1 SER 174 HA -0.06 0.04 0.53 -0.75 4.49 4.25 2awpA1 SER 174 HB2 0.01 0.17 0.13 -0.04 3.95 4.22 2awpA1 SER 174 HB3 0.08 0.02 0.03 -0.04 3.93 4.01 2awpA1 TYR 175 H -0.43 0.34 -0.11 -0.55 8.29 7.54 2awpA1 TYR 175 HA -1.01 0.09 0.53 -0.75 4.56 3.42 2awpA1 TYR 175 HB2 -0.49 -0.05 0.07 -0.04 3.06 2.55 2awpA1 TYR 175 HB3 -0.57 0.14 0.17 -0.04 2.98 2.68 2awpA1 TYR 175 HD2 -0.14 0.04 -0.03 -0.04 7.15 6.97 2awpA1 TYR 175 HE2 0.01 0.04 -0.04 -0.04 6.85 6.81 2awpA1 VAL 176 H -0.24 0.54 -0.13 -0.55 8.24 7.85 2awpA1 VAL 176 HA -0.58 0.02 0.42 -0.75 4.13 3.23 2awpA1 VAL 176 HB -0.13 0.08 0.14 -0.04 2.12 2.17 2awpA1 VAL 176 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 2awpA1 VAL 176 HG23 -0.30 0.04 -0.10 -0.04 0.95 0.55 2awpA1 LYS 177 H -0.05 0.55 -0.14 -0.55 8.42 8.23 2awpA1 LYS 177 HA 0.39 -0.00 0.38 -0.75 4.32 4.33 2awpA1 LYS 177 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 2awpA1 LYS 177 HB3 0.04 0.08 0.14 -0.04 1.79 2.01 2awpA1 LYS 177 HG2 0.09 -0.01 -0.07 -0.04 1.46 1.43 2awpA1 LYS 177 HG3 0.11 -0.04 0.05 -0.04 1.46 1.54 2awpA1 LYS 177 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2awpA1 LYS 177 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.64 2awpA1 LYS 177 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2awpA1 LYS 177 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2awpA1 ALA 178 H -0.03 0.55 -0.14 -0.55 8.40 8.23 2awpA1 ALA 178 HA 0.10 -0.01 0.48 -0.75 4.34 4.15 2awpA1 ALA 178 HB3 0.21 0.01 0.16 -0.04 1.41 1.75 2awpA1 TRP 179 H -0.03 0.43 -0.37 -0.55 7.97 7.45 2awpA1 TRP 179 HA -0.25 0.00 0.36 -0.75 4.62 3.98 2awpA1 TRP 179 HB2 -0.74 0.11 0.11 -0.04 3.23 2.67 2awpA1 TRP 179 HB3 -0.70 0.21 0.14 -0.04 3.23 2.84 2awpA1 TRP 179 HD1 -0.19 -0.00 0.00 -0.04 7.22 6.99 2awpA1 TRP 179 HE1 -0.19 0.07 0.02 -0.04 10.20 10.06 2awpA1 TRP 179 HE3 -1.82 0.10 -0.20 -0.04 7.59 5.63 2awpA1 TRP 179 HZ2 -0.14 0.18 -0.05 -0.04 7.44 7.39 2awpA1 TRP 179 HZ3 -1.66 -0.03 -0.12 -0.04 7.13 5.28 2awpA1 TRP 179 HH2 -0.14 -0.06 -0.14 -0.04 7.19 6.81 2awpA1 TRP 180 H 0.08 0.41 -0.24 -0.55 7.97 7.68 2awpA1 TRP 180 HA -0.17 -0.01 0.50 -0.75 4.62 4.19 2awpA1 TRP 180 HB2 0.05 0.21 0.14 -0.04 3.23 3.58 2awpA1 TRP 180 HB3 0.14 -0.07 0.10 -0.04 3.23 3.36 2awpA1 TRP 180 HD1 0.06 0.05 0.08 -0.04 7.22 7.37 2awpA1 TRP 180 HE1 0.00 -0.05 -0.09 -0.04 10.20 10.02 2awpA1 TRP 180 HE3 0.40 0.02 0.04 -0.04 7.59 8.02 2awpA1 TRP 180 HZ2 0.07 -0.02 -0.04 -0.04 7.44 7.40 2awpA1 TRP 180 HZ3 0.85 -0.03 -0.06 -0.04 7.13 7.85 2awpA1 TRP 180 HH2 -0.22 -0.03 -0.11 -0.04 7.19 6.79 2awpA1 ASN 181 H -0.15 0.48 -0.40 -0.55 8.53 7.92 2awpA1 ASN 181 HA -0.11 -0.03 0.56 -0.75 4.76 4.43 2awpA1 ASN 181 HB2 -1.02 0.22 0.11 -0.04 2.88 2.15 2awpA1 ASN 181 HB3 -0.58 -0.05 0.13 -0.04 2.79 2.25 2awpA1 ASN 181 HD21 0.02 -0.07 0.04 -0.04 7.03 6.97 2awpA1 ASN 181 HD22 -0.27 0.21 0.21 -0.04 7.74 7.85 2awpA1 LEU 182 H -0.52 0.47 -0.33 -0.55 8.37 7.45 2awpA1 LEU 182 HA -0.30 0.23 0.80 -0.75 4.35 4.33 2awpA1 LEU 182 HB2 -0.67 0.14 0.12 -0.04 1.64 1.19 2awpA1 LEU 182 HB3 -0.37 -0.16 0.12 -0.04 1.64 1.20 2awpA1 LEU 182 HG -0.23 0.05 -0.11 -0.04 1.64 1.31 2awpA1 LEU 182 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.83 2awpA1 LEU 182 HD23 0.01 0.03 -0.08 -0.04 0.89 0.82 2awpA1 VAL 183 H -0.85 0.17 0.08 -0.55 8.24 7.09 2awpA1 VAL 183 HA -1.05 0.22 0.46 -0.75 4.13 3.01 2awpA1 VAL 183 HB -0.82 0.00 0.09 -0.04 2.12 1.36 2awpA1 VAL 183 HG13 -1.43 -0.03 -0.20 -0.04 0.97 -0.73 2awpA1 VAL 183 HG23 -1.49 0.01 0.06 -0.04 0.95 -0.51 2awpA1 ASN 184 H -0.50 0.72 0.24 -0.55 8.53 8.44 2awpA1 ASN 184 HA -0.26 0.09 0.65 -0.75 4.76 4.49 2awpA1 ASN 184 HB2 -0.20 0.11 -0.38 -0.04 2.88 2.36 2awpA1 ASN 184 HB3 -0.12 0.02 0.12 -0.04 2.79 2.76 2awpA1 ASN 184 HD21 -0.00 -0.11 0.01 -0.04 7.03 6.89 2awpA1 ASN 184 HD22 -0.07 0.44 -0.03 -0.04 7.74 8.04 2awpA1 TRP 185 H -0.18 0.36 0.17 -0.55 7.97 7.77 2awpA1 TRP 185 HA -0.08 0.05 0.42 -0.75 4.62 4.24 2awpA1 TRP 185 HB2 -0.54 0.08 0.10 -0.04 3.23 2.83 2awpA1 TRP 185 HB3 -0.45 -0.11 0.13 -0.04 3.23 2.75 2awpA1 TRP 185 HD1 -0.01 0.15 -0.09 -0.04 7.22 7.23 2awpA1 TRP 185 HE1 -0.10 0.34 -0.67 -0.04 10.20 9.73 2awpA1 TRP 185 HE3 -0.06 -0.09 -0.04 -0.04 7.59 7.36 2awpA1 TRP 185 HZ2 0.22 0.11 -0.06 -0.04 7.44 7.67 2awpA1 TRP 185 HZ3 0.06 -0.02 -0.10 -0.04 7.13 7.04 2awpA1 TRP 185 HH2 0.85 -0.02 -0.07 -0.04 7.19 7.91 2awpA1 ASN 186 H 0.15 0.18 -0.10 -0.55 8.53 8.21 2awpA1 ASN 186 HA 0.13 0.03 0.53 -0.75 4.76 4.69 2awpA1 ASN 186 HB2 0.12 0.07 0.05 -0.04 2.88 3.08 2awpA1 ASN 186 HB3 0.12 0.02 0.04 -0.04 2.79 2.93 2awpA1 ASN 186 HD21 0.15 0.07 0.03 -0.04 7.03 7.24 2awpA1 ASN 186 HD22 0.10 0.07 0.02 -0.04 7.74 7.89 2awpA1 PHE 187 H 0.16 0.20 -0.21 -0.55 8.34 7.94 2awpA1 PHE 187 HA -0.02 0.02 0.55 -0.75 4.62 4.41 2awpA1 PHE 187 HB2 -0.10 0.13 0.20 -0.04 3.15 3.34 2awpA1 PHE 187 HB3 -0.14 0.12 0.17 -0.04 3.06 3.17 2awpA1 PHE 187 HD2 -0.22 -0.03 -0.02 -0.04 7.28 6.97 2awpA1 PHE 187 HE2 -0.99 -0.03 -0.05 -0.04 7.38 6.27 2awpA1 PHE 187 HZ -0.29 -0.05 -0.05 -0.04 7.32 6.89 2awpA1 ALA 188 H 0.08 0.36 -0.05 -0.55 8.40 8.24 2awpA1 ALA 188 HA -0.05 0.27 0.44 -0.75 4.34 4.24 2awpA1 ALA 188 HB3 0.20 0.01 0.06 -0.04 1.41 1.64 2awpA1 ASN 189 H 0.06 0.56 -0.23 -0.55 8.53 8.37 2awpA1 ASN 189 HA 0.02 -0.10 0.47 -0.75 4.76 4.40 2awpA1 ASN 189 HB2 0.05 0.22 0.27 -0.04 2.88 3.39 2awpA1 ASN 189 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 2awpA1 ASN 189 HD21 -0.06 0.32 0.20 -0.04 7.03 7.44 2awpA1 ASN 189 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2awpA1 GLU 190 H -0.01 0.52 -0.09 -0.55 8.60 8.47 2awpA1 GLU 190 HA 0.00 -0.02 0.48 -0.75 4.29 4.01 2awpA1 GLU 190 HB2 0.04 -0.02 0.16 -0.04 2.09 2.22 2awpA1 GLU 190 HB3 -0.08 0.20 0.25 -0.04 1.99 2.32 2awpA1 GLU 190 HG2 -0.04 0.02 -0.23 -0.04 2.34 2.05 2awpA1 GLU 190 HG3 0.03 -0.06 0.05 -0.04 2.34 2.31 2awpA1 ASN 191 H -0.20 0.54 -0.14 -0.55 8.53 8.18 2awpA1 ASN 191 HA -0.05 0.01 0.46 -0.75 4.76 4.43 2awpA1 ASN 191 HB2 -0.11 0.07 0.26 -0.04 2.88 3.06 2awpA1 ASN 191 HB3 0.05 0.11 0.14 -0.04 2.79 3.06 2awpA1 ASN 191 HD21 -2.57 -0.13 -0.09 -0.04 7.03 4.20 2awpA1 ASN 191 HD22 -0.58 0.45 0.05 -0.04 7.74 7.62 2awpA1 LEU 192 H -0.01 0.62 -0.05 -0.55 8.37 8.38 2awpA1 LEU 192 HA 0.03 0.03 0.40 -0.75 4.35 4.06 2awpA1 LEU 192 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 2awpA1 LEU 192 HB3 0.01 0.01 0.15 -0.04 1.64 1.78 2awpA1 LEU 192 HG 0.01 0.02 -0.21 -0.04 1.64 1.42 2awpA1 LEU 192 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2awpA1 LEU 192 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.65 2awpA1 LYS 193 H 0.01 0.57 -0.08 -0.55 8.42 8.36 2awpA1 LYS 193 HA 0.01 -0.01 0.38 -0.75 4.32 3.96 2awpA1 LYS 193 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 2awpA1 LYS 193 HB3 0.01 0.14 0.16 -0.04 1.79 2.06 2awpA1 LYS 193 HG2 0.02 0.03 -0.28 -0.04 1.46 1.20 2awpA1 LYS 193 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2awpA1 LYS 193 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2awpA1 LYS 193 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2awpA1 LYS 193 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2awpA1 LYS 193 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2awpA1 LYS 194 H 0.01 0.44 -0.21 -0.55 8.42 8.11 2awpA1 LYS 194 HA 0.02 -0.00 0.45 -0.75 4.32 4.03 2awpA1 LYS 194 HB2 0.03 0.14 0.15 -0.04 1.87 2.15 2awpA1 LYS 194 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.73 2awpA1 LYS 194 HG2 0.04 -0.08 0.05 -0.04 1.46 1.43 2awpA1 LYS 194 HG3 0.02 0.24 0.12 -0.04 1.46 1.80 2awpA1 LYS 194 HD2 0.06 0.03 0.00 -0.04 1.69 1.74 2awpA1 LYS 194 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.65 2awpA1 LYS 194 HE2 0.06 -0.05 -0.01 -0.04 2.99 2.95 2awpA1 LYS 194 HE3 0.04 0.04 -0.04 -0.04 2.99 2.98 2awpA1 ALA 195 H 0.02 0.61 -0.13 -0.55 8.40 8.36 2awpA1 ALA 195 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 2awpA1 ALA 195 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2awpA1 LEU 196 H 0.02 0.59 -0.12 -0.55 8.37 8.30 2awpA1 LEU 196 HA 0.01 0.05 0.52 -0.75 4.35 4.18 2awpA1 LEU 196 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 2awpA1 LEU 196 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 2awpA1 LEU 196 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 2awpA1 LEU 196 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 2awpA1 LEU 196 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2awpA1 GLN 197 H 0.01 0.30 -0.52 -0.55 8.47 7.72 2awpA1 GLN 197 HA 0.01 0.05 0.51 -0.75 4.36 4.17 2awpA1 GLN 197 HB2 0.02 0.20 0.18 -0.04 2.15 2.50 2awpA1 GLN 197 HB3 0.01 -0.09 0.08 -0.04 2.02 1.99 2awpA1 GLN 197 HG2 0.01 -0.07 0.03 -0.04 2.40 2.32 2awpA1 GLN 197 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.33 2awpA1 GLN 197 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 2awpA1 GLN 197 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62