============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 2 0.900 -1.280 69.160 37.482 -99.200 -91.000 TYR 9 0.840 -13.120 85.252 45.004 -99.200 -91.000 TYR 11 0.840 -4.917 88.334 44.817 -99.200 -91.000 HIS 17 0.900 -17.673 88.821 56.014 -99.200 -91.000 HIS 26 0.900 -5.148 80.496 51.487 -99.200 -91.000 HIS 27 0.900 -4.278 83.326 43.058 -99.200 -91.000 HIS 31 0.900 -3.857 77.172 44.275 -99.200 -91.000 TYR 34 0.840 0.396 74.152 49.058 -99.200 -91.000 TYR 45 0.840 5.347 58.655 41.548 -99.200 -91.000 PHE 66 1.000 2.740 69.974 52.051 -99.200 -91.000 HIS 71 0.900 -3.524 72.805 41.304 -99.200 -91.000 HIS 74 0.900 -4.714 75.833 49.330 -99.200 -91.000 PHE 77 1.000 -10.729 78.366 51.305 -99.200 -91.000 TRP 78 1.040 -8.119 79.642 45.061 -99.200 -91.000 TRP6 78 1.020 -7.523 80.507 47.182 -99.200 -91.000 PHE 101 1.000 -24.455 66.994 57.854 -99.200 -91.000 PHE 104 1.000 -27.052 77.000 56.546 -99.200 -91.000 PHE 107 1.000 -23.309 72.380 56.518 -99.200 -91.000 TRP 123 1.040 -7.428 72.111 53.459 -99.200 -91.000 TRP6 123 1.020 -8.348 73.703 51.970 -99.200 -91.000 TRP 125 1.040 -12.199 68.938 52.732 -99.200 -91.000 TRP6 125 1.020 -12.509 70.200 50.749 -99.200 -91.000 PHE 128 1.000 -24.029 62.578 47.493 -99.200 -91.000 HIS 134 0.900 -28.979 60.029 53.227 -99.200 -91.000 TRP 161 1.040 -2.915 73.748 55.929 -99.200 -91.000 TRP6 161 1.020 -0.589 73.497 55.551 -99.200 -91.000 HIS 163 0.900 -1.800 78.521 54.641 -99.200 -91.000 TYR 165 0.840 -6.710 80.513 61.641 -99.200 -91.000 TYR 166 0.840 -1.328 83.247 64.478 -99.200 -91.000 TYR 169 0.840 -11.000 86.559 61.391 -99.200 -91.000 TYR 176 0.840 -10.705 80.991 58.537 -99.200 -91.000 TRP 181 1.040 -20.309 79.405 59.097 -99.200 -91.000 TRP6 181 1.020 -20.665 77.449 57.819 -99.200 -91.000 TRP 186 1.040 -24.551 78.668 51.071 -99.200 -91.000 TRP6 186 1.020 -23.873 76.588 51.952 -99.200 -91.000 TYR 193 0.840 -26.899 67.500 46.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1luwA1 LYS 1 HA -0.09 -0.11 0.23 -0.75 4.32 3.59 1luwA1 LYS 1 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.80 1luwA1 LYS 1 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 1luwA1 LYS 1 HG2 -0.02 0.15 -0.37 -0.04 1.46 1.18 1luwA1 LYS 1 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1luwA1 LYS 1 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1luwA1 LYS 1 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.53 1luwA1 LYS 1 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1luwA1 LYS 1 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1luwA1 HIS 2 H -0.02 0.04 0.09 -0.55 8.41 7.98 1luwA1 HIS 2 HA 0.04 0.12 0.62 -0.75 4.63 4.66 1luwA1 HIS 2 HB2 -0.08 -0.00 0.08 -0.04 3.26 3.22 1luwA1 HIS 2 HB3 -0.11 0.03 0.03 -0.04 3.20 3.10 1luwA1 HIS 2 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.87 1luwA1 HIS 2 HE1 0.06 -0.00 -0.04 -0.04 7.75 7.73 1luwA1 SER 3 H 0.15 0.20 0.17 -0.55 8.46 8.42 1luwA1 SER 3 HA -0.01 0.17 0.93 -0.75 4.49 4.83 1luwA1 SER 3 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 1luwA1 SER 3 HB3 0.02 0.04 -0.07 -0.04 3.93 3.89 1luwA1 LEU 4 H -0.05 0.13 0.09 -0.55 8.37 8.00 1luwA1 LEU 4 HA -0.15 0.11 0.49 -0.75 4.35 4.04 1luwA1 LEU 4 HB2 -0.17 -0.02 0.07 -0.04 1.64 1.48 1luwA1 LEU 4 HB3 -0.09 -0.05 0.12 -0.04 1.64 1.57 1luwA1 LEU 4 HG -0.15 0.14 -0.29 -0.04 1.64 1.31 1luwA1 LEU 4 HD13 -0.60 0.01 -0.16 -0.04 0.93 0.14 1luwA1 LEU 4 HD23 -0.41 -0.01 -0.07 -0.04 0.89 0.35 1luwA1 PRO 5 HA 0.09 0.00 0.53 -0.51 4.44 4.56 1luwA1 PRO 5 HB2 0.18 0.14 0.01 -0.04 2.28 2.57 1luwA1 PRO 5 HB3 0.18 0.00 0.09 -0.04 2.02 2.25 1luwA1 PRO 5 HG2 0.50 0.00 0.08 -0.04 2.03 2.57 1luwA1 PRO 5 HG3 0.43 0.01 0.11 -0.04 2.03 2.54 1luwA1 PRO 5 HD2 0.01 -0.00 0.22 -0.04 3.68 3.87 1luwA1 PRO 5 HD3 0.35 0.30 0.30 -0.04 3.65 4.57 1luwA1 ASP 6 H 0.03 0.06 0.15 -0.55 8.40 8.09 1luwA1 ASP 6 HA -0.04 -0.01 0.42 -0.75 4.63 4.25 1luwA1 ASP 6 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 1luwA1 ASP 6 HB3 -0.12 0.09 0.03 -0.04 2.70 2.66 1luwA1 LEU 7 H -0.47 0.01 0.16 -0.55 8.37 7.53 1luwA1 LEU 7 HA -0.53 0.17 0.47 -0.75 4.35 3.71 1luwA1 LEU 7 HB2 -0.75 -0.09 0.18 -0.04 1.64 0.94 1luwA1 LEU 7 HB3 -0.67 0.07 0.07 -0.04 1.64 1.07 1luwA1 LEU 7 HG -0.87 0.04 0.03 -0.04 1.64 0.80 1luwA1 LEU 7 HD13 -1.71 0.02 -0.02 -0.04 0.93 -0.82 1luwA1 LEU 7 HD23 -0.40 -0.02 -0.04 -0.04 0.89 0.39 1luwA1 PRO 8 HA -0.16 0.11 0.53 -0.51 4.44 4.41 1luwA1 PRO 8 HB2 -0.04 0.03 0.04 -0.04 2.28 2.28 1luwA1 PRO 8 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.05 1luwA1 PRO 8 HG2 -0.06 0.17 -0.10 -0.04 2.03 1.99 1luwA1 PRO 8 HG3 -0.07 0.05 -0.00 -0.04 2.03 1.96 1luwA1 PRO 8 HD2 -1.49 0.12 0.09 -0.04 3.68 2.36 1luwA1 PRO 8 HD3 -0.42 0.09 0.18 -0.04 3.65 3.46 1luwA1 TYR 9 H -0.68 0.12 -0.52 -0.55 8.29 6.66 1luwA1 TYR 9 HA -0.08 0.11 0.47 -0.75 4.56 4.31 1luwA1 TYR 9 HB2 -0.04 -0.15 0.11 -0.04 3.06 2.94 1luwA1 TYR 9 HB3 -0.03 0.15 -0.01 -0.04 2.98 3.05 1luwA1 TYR 9 HD2 -0.04 0.08 -0.39 -0.04 7.15 6.76 1luwA1 TYR 9 HE2 -0.01 0.22 -0.09 -0.04 6.85 6.92 1luwA1 ASP 10 H 0.12 0.15 0.13 -0.55 8.40 8.26 1luwA1 ASP 10 HA -0.10 0.09 0.46 -0.75 4.63 4.32 1luwA1 ASP 10 HB2 0.01 0.11 0.13 -0.04 2.71 2.91 1luwA1 ASP 10 HB3 0.04 -0.01 0.11 -0.04 2.70 2.79 1luwA1 TYR 11 H -0.12 0.18 0.18 -0.55 8.29 7.98 1luwA1 TYR 11 HA 0.02 0.15 0.33 -0.75 4.56 4.31 1luwA1 TYR 11 HB2 -0.00 -0.04 0.12 -0.04 3.06 3.09 1luwA1 TYR 11 HB3 0.01 0.02 0.03 -0.04 2.98 3.00 1luwA1 TYR 11 HD2 -0.07 0.01 -0.01 -0.04 7.15 7.03 1luwA1 TYR 11 HE2 -0.14 0.04 0.02 -0.04 6.85 6.72 1luwA1 GLY 12 H 0.10 0.05 -0.34 -0.55 8.43 7.70 1luwA1 GLY 12 HA2 0.07 0.13 0.75 -0.51 4.01 4.45 1luwA1 GLY 12 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1luwA1 ALA 13 H 0.05 0.63 -0.35 -0.55 8.40 8.18 1luwA1 ALA 13 HA -0.01 0.09 0.47 -0.75 4.34 4.13 1luwA1 ALA 13 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.42 1luwA1 LEU 14 H -0.02 0.08 -0.47 -0.55 8.37 7.41 1luwA1 LEU 14 HA -0.03 0.28 0.75 -0.75 4.35 4.59 1luwA1 LEU 14 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 1luwA1 LEU 14 HB3 0.05 -0.09 0.09 -0.04 1.64 1.65 1luwA1 LEU 14 HG -0.10 0.05 -0.05 -0.04 1.64 1.49 1luwA1 LEU 14 HD13 -0.51 0.02 -0.44 -0.04 0.93 -0.03 1luwA1 LEU 14 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1luwA1 GLU 15 H -0.01 0.21 -0.32 -0.55 8.60 7.94 1luwA1 GLU 15 HA -0.03 -0.03 0.25 -0.75 4.29 3.72 1luwA1 GLU 15 HB2 -0.02 0.10 0.09 -0.04 2.09 2.22 1luwA1 GLU 15 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.91 1luwA1 GLU 15 HG2 0.01 -0.03 0.12 -0.04 2.34 2.40 1luwA1 GLU 15 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 1luwA1 PRO 16 HA -0.08 -0.05 0.26 -0.51 4.44 4.06 1luwA1 PRO 16 HB2 -0.09 0.02 0.05 -0.04 2.28 2.22 1luwA1 PRO 16 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.93 1luwA1 PRO 16 HG2 -0.35 0.07 -0.07 -0.04 2.03 1.64 1luwA1 PRO 16 HG3 -0.16 0.02 0.03 -0.04 2.03 1.88 1luwA1 PRO 16 HD2 -1.00 0.16 0.39 -0.04 3.68 3.18 1luwA1 PRO 16 HD3 -0.22 0.10 0.02 -0.04 3.65 3.50 1luwA1 HIS 17 H -0.59 0.32 -0.13 -0.55 8.41 7.46 1luwA1 HIS 17 HA 0.19 -0.00 0.37 -0.75 4.63 4.44 1luwA1 HIS 17 HB2 0.05 0.09 0.02 -0.04 3.26 3.39 1luwA1 HIS 17 HB3 0.06 0.03 -0.12 -0.04 3.20 3.13 1luwA1 HIS 17 HD2 0.02 0.12 -0.15 -0.04 6.97 6.92 1luwA1 HIS 17 HE1 0.06 -0.06 0.04 -0.04 7.75 7.74 1luwA1 ILE 18 H 0.16 0.55 -0.18 -0.55 8.25 8.23 1luwA1 ILE 18 HA 0.30 0.12 0.75 -0.75 4.18 4.59 1luwA1 ILE 18 HB 0.17 -0.02 0.03 -0.04 1.89 2.03 1luwA1 ILE 18 HG12 0.39 0.09 -0.06 -0.04 1.49 1.88 1luwA1 ILE 18 HG13 0.21 -0.05 -0.38 -0.04 1.21 0.95 1luwA1 ILE 18 HG23 0.27 0.02 -0.07 -0.04 0.93 1.11 1luwA1 ILE 18 HD13 0.22 -0.00 -0.04 -0.04 0.88 1.02 1luwA1 ASN 19 H 0.11 0.12 -0.01 -0.55 8.53 8.21 1luwA1 ASN 19 HA 0.04 0.17 0.47 -0.75 4.76 4.69 1luwA1 ASN 19 HB2 0.01 -0.09 0.14 -0.04 2.88 2.90 1luwA1 ASN 19 HB3 -0.00 0.19 0.05 -0.04 2.79 2.98 1luwA1 ASN 19 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1luwA1 ASN 19 HD22 -0.04 0.13 -0.01 -0.04 7.74 7.78 1luwA1 ALA 20 H 0.03 0.17 0.16 -0.55 8.40 8.21 1luwA1 ALA 20 HA 0.07 0.37 0.35 -0.75 4.34 4.38 1luwA1 ALA 20 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 1luwA1 GLN 21 H 0.01 0.11 -0.12 -0.55 8.47 7.93 1luwA1 GLN 21 HA -0.04 0.08 0.38 -0.75 4.36 4.03 1luwA1 GLN 21 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1luwA1 GLN 21 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.98 1luwA1 GLN 21 HG2 -0.02 -0.01 -0.13 -0.04 2.40 2.20 1luwA1 GLN 21 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 1luwA1 GLN 21 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.95 1luwA1 GLN 21 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1luwA1 ILE 22 H 0.03 0.10 -0.36 -0.55 8.25 7.48 1luwA1 ILE 22 HA 0.03 0.04 0.41 -0.75 4.18 3.91 1luwA1 ILE 22 HB 0.11 0.11 0.04 -0.04 1.89 2.10 1luwA1 ILE 22 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 1luwA1 ILE 22 HG13 0.03 -0.10 -0.07 -0.04 1.21 1.04 1luwA1 ILE 22 HG23 0.13 0.08 -0.16 -0.04 0.93 0.93 1luwA1 ILE 22 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1luwA1 MET 23 H 0.08 0.44 -0.13 -0.55 8.47 8.31 1luwA1 MET 23 HA 0.24 0.05 0.36 -0.75 4.52 4.41 1luwA1 MET 23 HB2 0.08 0.06 0.20 -0.04 2.15 2.44 1luwA1 MET 23 HB3 0.14 -0.06 0.05 -0.04 2.03 2.11 1luwA1 MET 23 HG2 0.16 0.16 -0.07 -0.04 2.63 2.84 1luwA1 MET 23 HG3 0.16 0.10 0.01 -0.04 2.56 2.79 1luwA1 MET 23 HE3 0.28 0.00 -0.03 -0.04 2.10 2.30 1luwA1 GLN 24 H -0.23 0.63 -0.12 -0.55 8.47 8.21 1luwA1 GLN 24 HA -1.53 0.01 0.45 -0.75 4.36 2.53 1luwA1 GLN 24 HB2 -0.48 0.01 0.11 -0.04 2.15 1.74 1luwA1 GLN 24 HB3 -0.24 0.06 0.14 -0.04 2.02 1.94 1luwA1 GLN 24 HG2 -0.20 0.00 -0.16 -0.04 2.40 2.00 1luwA1 GLN 24 HG3 -0.49 -0.03 0.05 -0.04 2.39 1.88 1luwA1 GLN 24 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 1luwA1 GLN 24 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 1luwA1 LEU 25 H -0.10 0.56 -0.06 -0.55 8.37 8.22 1luwA1 LEU 25 HA -0.08 0.00 0.42 -0.75 4.35 3.94 1luwA1 LEU 25 HB2 -0.01 0.14 0.22 -0.04 1.64 1.94 1luwA1 LEU 25 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.48 1luwA1 LEU 25 HG -0.05 0.07 0.08 -0.04 1.64 1.70 1luwA1 LEU 25 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1luwA1 LEU 25 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1luwA1 HIS 26 H 0.14 0.78 -0.05 -0.55 8.41 8.73 1luwA1 HIS 26 HA 0.02 -0.11 0.37 -0.75 4.63 4.15 1luwA1 HIS 26 HB2 0.23 0.32 0.15 -0.04 3.26 3.93 1luwA1 HIS 26 HB3 0.43 0.06 0.10 -0.04 3.20 3.75 1luwA1 HIS 26 HD2 0.01 -0.13 0.07 -0.04 6.97 6.88 1luwA1 HIS 26 HE1 0.07 0.02 -0.01 -0.04 7.75 7.79 1luwA1 HIS 27 H 0.10 0.70 -0.11 -0.55 8.41 8.56 1luwA1 HIS 27 HA 0.25 0.04 0.61 -0.75 4.63 4.77 1luwA1 HIS 27 HB2 -0.67 0.00 0.10 -0.04 3.26 2.66 1luwA1 HIS 27 HB3 -0.11 0.02 0.20 -0.04 3.20 3.27 1luwA1 HIS 27 HD2 -0.17 -0.00 -0.02 -0.04 6.97 6.73 1luwA1 HIS 27 HE1 -0.06 -0.05 -0.07 -0.04 7.75 7.52 1luwA1 SER 28 H -0.07 0.61 0.15 -0.55 8.46 8.61 1luwA1 SER 28 HA -0.25 0.07 0.42 -0.75 4.49 3.98 1luwA1 SER 28 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 1luwA1 SER 28 HB3 0.05 -0.06 0.15 -0.04 3.93 4.03 1luwA1 LYS 29 H -0.07 0.59 -0.12 -0.55 8.42 8.26 1luwA1 LYS 29 HA -0.10 0.19 0.99 -0.75 4.32 4.65 1luwA1 LYS 29 HB2 -0.09 0.08 0.19 -0.04 1.87 2.01 1luwA1 LYS 29 HB3 -0.09 -0.05 0.00 -0.04 1.79 1.61 1luwA1 LYS 29 HG2 -0.07 -0.03 -0.11 -0.04 1.46 1.21 1luwA1 LYS 29 HG3 -0.06 -0.05 0.00 -0.04 1.46 1.31 1luwA1 LYS 29 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 1luwA1 LYS 29 HD3 -0.06 0.11 -0.09 -0.04 1.68 1.59 1luwA1 LYS 29 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1luwA1 LYS 29 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1luwA1 GLN 30 H -0.11 0.39 0.10 -0.55 8.47 8.30 1luwA1 GLN 30 HA -0.40 -0.00 0.39 -0.75 4.36 3.59 1luwA1 GLN 30 HB2 -0.08 0.23 0.28 -0.04 2.15 2.54 1luwA1 GLN 30 HB3 -0.48 -0.05 0.04 -0.04 2.02 1.49 1luwA1 GLN 30 HG2 -0.20 0.02 -0.02 -0.04 2.40 2.16 1luwA1 GLN 30 HG3 -0.47 -0.01 -0.00 -0.04 2.39 1.87 1luwA1 GLN 30 HE21 -0.14 -0.02 -0.03 -0.04 6.97 6.74 1luwA1 GLN 30 HE22 -0.21 0.02 -0.05 -0.04 7.69 7.41 1luwA1 HIS 31 H 0.03 0.72 0.17 -0.55 8.41 8.79 1luwA1 HIS 31 HA 0.00 -0.03 0.37 -0.75 4.63 4.22 1luwA1 HIS 31 HB2 0.28 0.05 0.19 -0.04 3.26 3.74 1luwA1 HIS 31 HB3 0.10 0.26 0.18 -0.04 3.20 3.69 1luwA1 HIS 31 HD2 0.22 -0.15 0.10 -0.04 6.97 7.10 1luwA1 HIS 31 HE1 0.48 0.04 -0.02 -0.04 7.75 8.20 1luwA1 ALA 32 H -0.09 0.28 -0.50 -0.55 8.40 7.54 1luwA1 ALA 32 HA -0.15 -0.03 0.33 -0.75 4.34 3.74 1luwA1 ALA 32 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 1luwA1 ALA 33 H -0.21 0.51 -0.31 -0.55 8.40 7.85 1luwA1 ALA 33 HA -0.08 -0.01 0.47 -0.75 4.34 3.96 1luwA1 ALA 33 HB3 -0.25 0.03 0.14 -0.04 1.41 1.29 1luwA1 TYR 34 H -0.43 0.46 -0.00 -0.55 8.29 7.78 1luwA1 TYR 34 HA -0.02 -0.09 0.36 -0.75 4.56 4.06 1luwA1 TYR 34 HB2 0.07 0.19 0.12 -0.04 3.06 3.40 1luwA1 TYR 34 HB3 -0.01 0.10 0.08 -0.04 2.98 3.11 1luwA1 TYR 34 HD2 -0.22 -0.02 -0.05 -0.04 7.15 6.82 1luwA1 TYR 34 HE2 -0.48 -0.04 -0.08 -0.04 6.85 6.20 1luwA1 VAL 35 H 0.08 0.57 -0.23 -0.55 8.24 8.11 1luwA1 VAL 35 HA -0.19 -0.02 0.32 -0.75 4.13 3.49 1luwA1 VAL 35 HB -0.11 0.12 0.09 -0.04 2.12 2.18 1luwA1 VAL 35 HG13 -0.14 -0.06 -0.35 -0.04 0.97 0.38 1luwA1 VAL 35 HG23 -0.34 0.04 -0.09 -0.04 0.95 0.53 1luwA1 ASN 36 H -0.03 0.60 -0.04 -0.55 8.53 8.51 1luwA1 ASN 36 HA -0.00 -0.00 0.43 -0.75 4.76 4.43 1luwA1 ASN 36 HB2 -0.01 0.09 0.27 -0.04 2.88 3.19 1luwA1 ASN 36 HB3 -0.00 -0.09 0.05 -0.04 2.79 2.71 1luwA1 ASN 36 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.89 1luwA1 ASN 36 HD22 -0.04 -0.08 -0.00 -0.04 7.74 7.58 1luwA1 ASN 37 H 0.04 0.84 0.01 -0.55 8.53 8.87 1luwA1 ASN 37 HA 0.06 -0.02 0.45 -0.75 4.76 4.50 1luwA1 ASN 37 HB2 0.13 0.09 0.06 -0.04 2.88 3.13 1luwA1 ASN 37 HB3 0.14 -0.07 0.00 -0.04 2.79 2.82 1luwA1 ASN 37 HD21 0.07 -0.02 -0.03 -0.04 7.03 7.01 1luwA1 ASN 37 HD22 0.15 -0.03 -0.08 -0.04 7.74 7.74 1luwA1 LEU 38 H 0.06 0.86 -0.11 -0.55 8.37 8.64 1luwA1 LEU 38 HA 0.07 -0.06 0.42 -0.75 4.35 4.03 1luwA1 LEU 38 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.41 1luwA1 LEU 38 HB3 -0.03 0.20 0.18 -0.04 1.64 1.95 1luwA1 LEU 38 HG -0.02 -0.02 -0.29 -0.04 1.64 1.28 1luwA1 LEU 38 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 1luwA1 LEU 38 HD23 -0.39 0.00 -0.01 -0.04 0.89 0.46 1luwA1 ASN 39 H 0.06 0.67 -0.10 -0.55 8.53 8.61 1luwA1 ASN 39 HA 0.14 -0.02 0.46 -0.75 4.76 4.59 1luwA1 ASN 39 HB2 0.04 0.22 0.24 -0.04 2.88 3.34 1luwA1 ASN 39 HB3 0.05 -0.05 0.05 -0.04 2.79 2.79 1luwA1 ASN 39 HD21 0.04 0.45 0.13 -0.04 7.03 7.60 1luwA1 ASN 39 HD22 0.02 -0.03 0.01 -0.04 7.74 7.69 1luwA1 VAL 40 H 0.06 0.43 -0.20 -0.55 8.24 7.98 1luwA1 VAL 40 HA 0.05 0.03 0.50 -0.75 4.13 3.95 1luwA1 VAL 40 HB 0.05 0.11 0.18 -0.04 2.12 2.43 1luwA1 VAL 40 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1luwA1 VAL 40 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 1luwA1 THR 41 H 0.08 0.57 -0.12 -0.55 8.28 8.27 1luwA1 THR 41 HA 0.09 0.01 0.48 -0.75 4.39 4.21 1luwA1 THR 41 HB 0.11 0.11 0.16 -0.04 4.32 4.66 1luwA1 THR 41 HG23 0.17 -0.04 -0.09 -0.04 1.22 1.21 1luwA1 GLU 42 H 0.11 0.73 0.01 -0.55 8.60 8.90 1luwA1 GLU 42 HA 0.14 -0.01 0.42 -0.75 4.29 4.09 1luwA1 GLU 42 HB2 0.13 0.11 0.17 -0.04 2.09 2.46 1luwA1 GLU 42 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.01 1luwA1 GLU 42 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 1luwA1 GLU 42 HG3 0.11 0.08 0.06 -0.04 2.34 2.55 1luwA1 GLU 43 H 0.08 0.50 -0.25 -0.55 8.60 8.38 1luwA1 GLU 43 HA 0.06 0.02 0.41 -0.75 4.29 4.03 1luwA1 GLU 43 HB2 0.05 0.24 0.21 -0.04 2.09 2.55 1luwA1 GLU 43 HB3 0.04 0.06 0.13 -0.04 1.99 2.18 1luwA1 GLU 43 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 1luwA1 GLU 43 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 1luwA1 LYS 44 H 0.07 0.48 -0.18 -0.55 8.42 8.23 1luwA1 LYS 44 HA 0.03 0.00 0.46 -0.75 4.32 4.05 1luwA1 LYS 44 HB2 0.04 0.13 0.18 -0.04 1.87 2.19 1luwA1 LYS 44 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 1luwA1 LYS 44 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 1luwA1 LYS 44 HG3 0.03 0.28 0.13 -0.04 1.46 1.86 1luwA1 LYS 44 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 1luwA1 LYS 44 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1luwA1 LYS 44 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1luwA1 LYS 44 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 1luwA1 TYR 45 H 0.17 0.61 -0.16 -0.55 8.29 8.37 1luwA1 TYR 45 HA 0.02 -0.03 0.44 -0.75 4.56 4.24 1luwA1 TYR 45 HB2 0.03 0.17 0.14 -0.04 3.06 3.37 1luwA1 TYR 45 HB3 0.03 0.05 0.05 -0.04 2.98 3.07 1luwA1 TYR 45 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.07 1luwA1 TYR 45 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1luwA1 GLN 46 H 0.15 0.64 -0.15 -0.55 8.47 8.56 1luwA1 GLN 46 HA 0.12 -0.02 0.38 -0.75 4.36 4.09 1luwA1 GLN 46 HB2 0.07 0.04 0.13 -0.04 2.15 2.35 1luwA1 GLN 46 HB3 0.06 0.19 0.15 -0.04 2.02 2.38 1luwA1 GLN 46 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 1luwA1 GLN 46 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.24 1luwA1 GLN 46 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 1luwA1 GLN 46 HE22 0.04 -0.04 0.10 -0.04 7.69 7.75 1luwA1 GLU 47 H 0.05 0.34 -0.38 -0.55 8.60 8.05 1luwA1 GLU 47 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1luwA1 GLU 47 HB2 0.01 0.18 0.21 -0.04 2.09 2.44 1luwA1 GLU 47 HB3 0.00 -0.07 0.00 -0.04 1.99 1.89 1luwA1 GLU 47 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1luwA1 GLU 47 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 1luwA1 ALA 48 H -0.02 0.56 -0.04 -0.55 8.40 8.35 1luwA1 ALA 48 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1luwA1 ALA 48 HB3 -0.16 0.05 0.10 -0.04 1.41 1.35 1luwA1 LEU 49 H 0.07 0.72 -0.10 -0.55 8.37 8.52 1luwA1 LEU 49 HA 0.07 -0.04 0.35 -0.75 4.35 3.97 1luwA1 LEU 49 HB2 0.21 0.05 0.08 -0.04 1.64 1.94 1luwA1 LEU 49 HB3 0.10 0.10 0.12 -0.04 1.64 1.92 1luwA1 LEU 49 HG 0.06 0.01 -0.15 -0.04 1.64 1.52 1luwA1 LEU 49 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1luwA1 LEU 49 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1luwA1 ALA 50 H 0.04 0.57 -0.17 -0.55 8.40 8.29 1luwA1 ALA 50 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 1luwA1 ALA 50 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1luwA1 LYS 51 H 0.01 0.38 -0.29 -0.55 8.42 7.97 1luwA1 LYS 51 HA 0.01 0.21 0.96 -0.75 4.32 4.74 1luwA1 LYS 51 HB2 0.00 -0.07 0.19 -0.04 1.87 1.95 1luwA1 LYS 51 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 1luwA1 LYS 51 HG2 0.00 0.40 0.12 -0.04 1.46 1.94 1luwA1 LYS 51 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.37 1luwA1 LYS 51 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1luwA1 LYS 51 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1luwA1 LYS 51 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1luwA1 LYS 51 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1luwA1 GLY 52 H 0.02 0.52 -0.36 -0.55 8.43 8.06 1luwA1 GLY 52 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1luwA1 GLY 52 HA3 0.01 -0.00 0.38 -0.51 4.01 3.89 1luwA1 ASP 53 H -0.01 0.63 -0.15 -0.55 8.40 8.32 1luwA1 ASP 53 HA -0.01 0.10 0.66 -0.75 4.63 4.63 1luwA1 ASP 53 HB2 -0.02 0.15 0.05 -0.04 2.71 2.85 1luwA1 ASP 53 HB3 -0.04 -0.04 0.23 -0.04 2.70 2.81 1luwA1 VAL 54 H -0.00 0.37 0.17 -0.55 8.24 8.23 1luwA1 VAL 54 HA 0.00 0.10 0.37 -0.75 4.13 3.85 1luwA1 VAL 54 HB 0.00 -0.02 0.08 -0.04 2.12 2.15 1luwA1 VAL 54 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 1luwA1 VAL 54 HG23 0.01 0.07 0.02 -0.04 0.95 1.02 1luwA1 THR 55 H -0.01 0.12 -0.07 -0.55 8.28 7.77 1luwA1 THR 55 HA -0.01 0.11 0.41 -0.75 4.39 4.15 1luwA1 THR 55 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1luwA1 THR 55 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1luwA1 ALA 56 H -0.05 0.08 -0.28 -0.55 8.40 7.61 1luwA1 ALA 56 HA -0.07 0.05 0.34 -0.75 4.34 3.91 1luwA1 ALA 56 HB3 -0.09 0.05 0.07 -0.04 1.41 1.40 1luwA1 GLN 57 H -0.14 0.44 -0.17 -0.55 8.47 8.06 1luwA1 GLN 57 HA -0.92 0.02 0.37 -0.75 4.36 3.07 1luwA1 GLN 57 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 1luwA1 GLN 57 HB3 0.15 -0.01 -0.05 -0.04 2.02 2.08 1luwA1 GLN 57 HG2 -0.15 -0.01 -0.00 -0.04 2.40 2.20 1luwA1 GLN 57 HG3 -0.11 0.13 -0.07 -0.04 2.39 2.30 1luwA1 GLN 57 HE21 0.06 0.02 -0.16 -0.04 6.97 6.85 1luwA1 GLN 57 HE22 0.02 0.04 -0.49 -0.04 7.69 7.22 1luwA1 ILE 58 H -0.03 0.54 -0.20 -0.55 8.25 8.00 1luwA1 ILE 58 HA 0.06 0.03 0.45 -0.75 4.18 3.97 1luwA1 ILE 58 HB 0.00 0.08 0.18 -0.04 1.89 2.11 1luwA1 ILE 58 HG12 0.05 -0.03 0.02 -0.04 1.49 1.49 1luwA1 ILE 58 HG13 0.03 0.13 0.09 -0.04 1.21 1.41 1luwA1 ILE 58 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1luwA1 ILE 58 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1luwA1 ALA 59 H -0.04 0.58 -0.06 -0.55 8.40 8.34 1luwA1 ALA 59 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1luwA1 ALA 59 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1luwA1 LEU 60 H -0.08 0.53 -0.28 -0.55 8.37 8.00 1luwA1 LEU 60 HA 0.03 0.00 0.51 -0.75 4.35 4.13 1luwA1 LEU 60 HB2 -0.25 0.18 0.10 -0.04 1.64 1.63 1luwA1 LEU 60 HB3 0.07 -0.11 0.11 -0.04 1.64 1.68 1luwA1 LEU 60 HG -0.11 0.08 0.00 -0.04 1.64 1.57 1luwA1 LEU 60 HD13 -0.27 -0.01 -0.19 -0.04 0.93 0.42 1luwA1 LEU 60 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1luwA1 GLN 61 H 0.08 0.45 -0.55 -0.55 8.47 7.90 1luwA1 GLN 61 HA 0.18 -0.00 0.38 -0.75 4.36 4.16 1luwA1 GLN 61 HB2 0.07 0.24 0.19 -0.04 2.15 2.61 1luwA1 GLN 61 HB3 0.08 -0.09 -0.01 -0.04 2.02 1.96 1luwA1 GLN 61 HG2 0.16 -0.07 0.03 -0.04 2.40 2.48 1luwA1 GLN 61 HG3 0.15 0.16 0.14 -0.04 2.39 2.81 1luwA1 GLN 61 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 1luwA1 GLN 61 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.71 1luwA1 PRO 62 HA 0.08 0.04 0.47 -0.51 4.44 4.53 1luwA1 PRO 62 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1luwA1 PRO 62 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1luwA1 PRO 62 HG2 0.02 0.06 0.09 -0.04 2.03 2.17 1luwA1 PRO 62 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1luwA1 PRO 62 HD2 0.04 0.46 -0.00 -0.04 3.68 4.15 1luwA1 PRO 62 HD3 0.05 0.19 0.14 -0.04 3.65 3.99 1luwA1 ALA 63 H 0.09 0.28 -0.28 -0.55 8.40 7.94 1luwA1 ALA 63 HA 0.18 0.02 0.47 -0.75 4.34 4.25 1luwA1 ALA 63 HB3 0.10 0.04 0.07 -0.04 1.41 1.59 1luwA1 LEU 64 H 0.14 0.53 -0.09 -0.55 8.37 8.40 1luwA1 LEU 64 HA 0.10 0.02 0.51 -0.75 4.35 4.22 1luwA1 LEU 64 HB2 0.18 0.06 0.07 -0.04 1.64 1.91 1luwA1 LEU 64 HB3 0.11 0.09 0.10 -0.04 1.64 1.90 1luwA1 LEU 64 HG 0.03 -0.09 0.10 -0.04 1.64 1.63 1luwA1 LEU 64 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1luwA1 LEU 64 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61 1luwA1 LYS 65 H 0.11 0.59 -0.06 -0.55 8.42 8.50 1luwA1 LYS 65 HA 0.03 0.07 0.50 -0.75 4.32 4.16 1luwA1 LYS 65 HB2 0.05 0.04 0.08 -0.04 1.87 2.00 1luwA1 LYS 65 HB3 0.10 0.07 0.11 -0.04 1.79 2.03 1luwA1 LYS 65 HG2 0.10 -0.05 -0.31 -0.04 1.46 1.16 1luwA1 LYS 65 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 1luwA1 LYS 65 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1luwA1 LYS 65 HD3 0.04 0.04 -0.03 -0.04 1.68 1.68 1luwA1 LYS 65 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 1luwA1 LYS 65 HE3 0.10 -0.05 -0.06 -0.04 2.99 2.94 1luwA1 PHE 66 H 0.25 0.45 -0.21 -0.55 8.34 8.28 1luwA1 PHE 66 HA 0.06 -0.02 0.37 -0.75 4.62 4.27 1luwA1 PHE 66 HB2 0.10 0.12 0.15 -0.04 3.15 3.48 1luwA1 PHE 66 HB3 0.10 0.03 0.21 -0.04 3.06 3.35 1luwA1 PHE 66 HD2 0.20 -0.02 -0.02 -0.04 7.28 7.40 1luwA1 PHE 66 HE2 0.50 -0.03 -0.04 -0.04 7.38 7.77 1luwA1 PHE 66 HZ 0.60 -0.02 -0.04 -0.04 7.32 7.82 1luwA1 ASN 67 H 0.22 0.62 0.04 -0.55 8.53 8.87 1luwA1 ASN 67 HA -0.10 -0.00 0.52 -0.75 4.76 4.43 1luwA1 ASN 67 HB2 0.13 0.14 0.08 -0.04 2.88 3.20 1luwA1 ASN 67 HB3 0.13 0.13 0.08 -0.04 2.79 3.09 1luwA1 ASN 67 HD21 0.33 -0.06 0.01 -0.04 7.03 7.26 1luwA1 ASN 67 HD22 0.24 0.24 0.07 -0.04 7.74 8.25 1luwA1 GLY 68 H 0.02 0.44 -0.18 -0.55 8.43 8.17 1luwA1 GLY 68 HA2 -0.03 0.01 0.49 -0.51 4.01 3.97 1luwA1 GLY 68 HA3 -0.03 0.18 0.37 -0.51 4.01 4.01 1luwA1 GLY 69 H -0.07 0.53 -0.30 -0.55 8.43 8.04 1luwA1 GLY 69 HA2 -0.15 -0.13 0.49 -0.51 4.01 3.71 1luwA1 GLY 69 HA3 -0.13 0.38 0.41 -0.51 4.01 4.16 1luwA1 GLY 70 H -0.37 0.46 -0.27 -0.55 8.43 7.70 1luwA1 GLY 70 HA2 -0.43 -0.02 0.37 -0.51 4.01 3.42 1luwA1 GLY 70 HA3 -1.19 0.02 0.33 -0.51 4.01 2.66 1luwA1 HIS 71 H -0.01 0.49 -0.29 -0.55 8.41 8.05 1luwA1 HIS 71 HA 0.14 -0.00 0.41 -0.75 4.63 4.42 1luwA1 HIS 71 HB2 0.07 0.01 0.02 -0.04 3.26 3.32 1luwA1 HIS 71 HB3 -0.06 0.14 0.17 -0.04 3.20 3.40 1luwA1 HIS 71 HD2 -0.20 -0.01 -0.02 -0.04 6.97 6.70 1luwA1 HIS 71 HE1 0.17 0.14 0.09 -0.04 7.75 8.10 1luwA1 ILE 72 H -0.13 0.57 -0.04 -0.55 8.25 8.11 1luwA1 ILE 72 HA -0.27 0.02 0.39 -0.75 4.18 3.57 1luwA1 ILE 72 HB -0.22 0.10 0.23 -0.04 1.89 1.97 1luwA1 ILE 72 HG12 -0.16 -0.03 0.05 -0.04 1.49 1.31 1luwA1 ILE 72 HG13 -0.15 0.08 0.10 -0.04 1.21 1.20 1luwA1 ILE 72 HG23 -0.25 -0.03 -0.15 -0.04 0.93 0.46 1luwA1 ILE 72 HD13 -0.13 -0.02 -0.03 -0.04 0.88 0.65 1luwA1 ASN 73 H -0.33 0.73 -0.06 -0.55 8.53 8.32 1luwA1 ASN 73 HA -0.39 -0.05 0.34 -0.75 4.76 3.90 1luwA1 ASN 73 HB2 -0.69 0.09 0.09 -0.04 2.88 2.33 1luwA1 ASN 73 HB3 -2.47 -0.10 -0.06 -0.04 2.79 0.12 1luwA1 ASN 73 HD21 -0.31 0.18 -0.56 -0.04 7.03 6.30 1luwA1 ASN 73 HD22 -0.43 -0.13 -0.18 -0.04 7.74 6.97 1luwA1 HIS 74 H -0.23 0.65 -0.07 -0.55 8.41 8.22 1luwA1 HIS 74 HA -0.34 -0.01 0.55 -0.75 4.63 4.07 1luwA1 HIS 74 HB2 -0.98 0.13 0.14 -0.04 3.26 2.51 1luwA1 HIS 74 HB3 -0.93 -0.05 0.04 -0.04 3.20 2.23 1luwA1 HIS 74 HD2 -0.70 -0.02 -0.01 -0.04 6.97 6.20 1luwA1 HIS 74 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.58 1luwA1 SER 75 H -0.18 0.58 -0.11 -0.55 8.46 8.21 1luwA1 SER 75 HA 0.27 0.02 0.45 -0.75 4.49 4.48 1luwA1 SER 75 HB2 -0.10 0.10 0.17 -0.04 3.95 4.08 1luwA1 SER 75 HB3 0.08 -0.06 0.08 -0.04 3.93 3.99 1luwA1 ILE 76 H -0.10 0.41 -0.24 -0.55 8.25 7.77 1luwA1 ILE 76 HA 0.05 0.06 0.46 -0.75 4.18 4.00 1luwA1 ILE 76 HB 0.14 0.09 0.09 -0.04 1.89 2.16 1luwA1 ILE 76 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 1luwA1 ILE 76 HG13 -0.06 0.17 0.07 -0.04 1.21 1.34 1luwA1 ILE 76 HG23 0.23 -0.03 -0.20 -0.04 0.93 0.88 1luwA1 ILE 76 HD13 -0.12 -0.04 -0.07 -0.04 0.88 0.62 1luwA1 PHE 77 H -0.04 0.46 -0.08 -0.55 8.34 8.13 1luwA1 PHE 77 HA -0.04 -0.02 0.37 -0.75 4.62 4.17 1luwA1 PHE 77 HB2 0.04 0.08 0.13 -0.04 3.15 3.37 1luwA1 PHE 77 HB3 -0.74 0.08 0.19 -0.04 3.06 2.54 1luwA1 PHE 77 HD2 -0.39 0.05 0.01 -0.04 7.28 6.91 1luwA1 PHE 77 HE2 0.09 0.04 0.07 -0.04 7.38 7.54 1luwA1 PHE 77 HZ 0.08 0.05 0.03 -0.04 7.32 7.45 1luwA1 TRP 78 H -0.38 0.58 -0.15 -0.55 7.97 7.48 1luwA1 TRP 78 HA -0.03 -0.03 0.39 -0.75 4.62 4.20 1luwA1 TRP 78 HB2 0.03 0.11 0.11 -0.04 3.23 3.44 1luwA1 TRP 78 HB3 -0.12 -0.09 0.07 -0.04 3.23 3.06 1luwA1 TRP 78 HD1 0.23 0.03 -0.00 -0.04 7.22 7.43 1luwA1 TRP 78 HE1 1.03 -0.05 -0.10 -0.04 10.20 11.05 1luwA1 TRP 78 HE3 0.03 0.03 -0.07 -0.04 7.59 7.54 1luwA1 TRP 78 HZ2 0.16 0.00 -0.11 -0.04 7.44 7.44 1luwA1 TRP 78 HZ3 0.27 -0.02 -0.05 -0.04 7.13 7.29 1luwA1 TRP 78 HH2 -0.50 -0.09 -0.16 -0.04 7.19 6.39 1luwA1 THR 79 H 0.18 0.32 -0.18 -0.55 8.28 8.06 1luwA1 THR 79 HA 0.13 0.04 0.47 -0.75 4.39 4.27 1luwA1 THR 79 HB 0.08 -0.10 0.13 -0.04 4.32 4.38 1luwA1 THR 79 HG23 0.11 0.05 0.11 -0.04 1.22 1.45 1luwA1 ASN 80 H 0.04 0.44 -0.24 -0.55 8.53 8.22 1luwA1 ASN 80 HA -0.02 -0.01 0.54 -0.75 4.76 4.52 1luwA1 ASN 80 HB2 -0.05 0.19 0.16 -0.04 2.88 3.15 1luwA1 ASN 80 HB3 -0.10 -0.14 0.20 -0.04 2.79 2.71 1luwA1 ASN 80 HD21 0.13 0.15 -0.01 -0.04 7.03 7.27 1luwA1 ASN 80 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.66 1luwA1 LEU 81 H 0.05 0.43 -0.41 -0.55 8.37 7.88 1luwA1 LEU 81 HA -0.13 0.30 1.10 -0.75 4.35 4.87 1luwA1 LEU 81 HB2 0.11 0.04 0.06 -0.04 1.64 1.81 1luwA1 LEU 81 HB3 -0.13 -0.05 0.08 -0.04 1.64 1.50 1luwA1 LEU 81 HG -0.38 0.21 -0.03 -0.04 1.64 1.40 1luwA1 LEU 81 HD13 -0.53 -0.05 -0.05 -0.04 0.93 0.27 1luwA1 LEU 81 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.46 1luwA1 SER 82 H -0.12 0.63 0.27 -0.55 8.46 8.68 1luwA1 SER 82 HA -0.13 0.13 0.53 -0.75 4.49 4.26 1luwA1 SER 82 HB2 0.04 0.17 -0.10 -0.04 3.95 4.02 1luwA1 SER 82 HB3 -0.02 -0.05 -0.18 -0.04 3.93 3.64 1luwA1 PRO 83 HA -0.08 0.25 0.61 -0.51 4.44 4.72 1luwA1 PRO 83 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.28 1luwA1 PRO 83 HB3 -0.04 0.14 0.21 -0.04 2.02 2.28 1luwA1 PRO 83 HG2 -0.03 -0.04 0.11 -0.04 2.03 2.03 1luwA1 PRO 83 HG3 -0.26 0.01 -0.01 -0.04 2.03 1.73 1luwA1 PRO 83 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 1luwA1 PRO 83 HD3 -0.24 0.17 0.13 -0.04 3.65 3.67 1luwA1 ASN 84 H -0.00 0.06 -0.08 -0.55 8.53 7.96 1luwA1 ASN 84 HA 0.03 0.23 0.79 -0.75 4.76 5.05 1luwA1 ASN 84 HB2 0.04 -0.03 0.04 -0.04 2.88 2.89 1luwA1 ASN 84 HB3 0.03 0.00 0.16 -0.04 2.79 2.95 1luwA1 ASN 84 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1luwA1 ASN 84 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1luwA1 GLY 85 H -0.00 0.16 -0.71 -0.55 8.43 7.33 1luwA1 GLY 85 HA2 0.06 -0.08 0.38 -0.51 4.01 3.86 1luwA1 GLY 85 HA3 -0.01 0.09 0.08 -0.51 4.01 3.66 1luwA1 GLY 86 H 0.08 0.38 0.13 -0.55 8.43 8.47 1luwA1 GLY 86 HA2 0.22 0.23 0.40 -0.51 4.01 4.35 1luwA1 GLY 86 HA3 0.13 0.18 0.78 -0.51 4.01 4.58 1luwA1 GLY 87 H 0.18 0.07 0.15 -0.55 8.43 8.29 1luwA1 GLY 87 HA2 0.07 -0.04 0.35 -0.51 4.01 3.87 1luwA1 GLY 87 HA3 0.07 0.05 0.41 -0.51 4.01 4.04 1luwA1 GLU 88 H -0.21 0.18 0.23 -0.55 8.60 8.26 1luwA1 GLU 88 HA -1.19 0.20 0.90 -0.75 4.29 3.45 1luwA1 GLU 88 HB2 -0.67 0.08 0.00 -0.04 2.09 1.46 1luwA1 GLU 88 HB3 -1.74 -0.04 0.12 -0.04 1.99 0.30 1luwA1 GLU 88 HG2 -0.57 0.09 -0.34 -0.04 2.34 1.48 1luwA1 GLU 88 HG3 -0.33 -0.05 -0.08 -0.04 2.34 1.85 1luwA1 PRO 89 HA -0.29 0.08 0.47 -0.51 4.44 4.20 1luwA1 PRO 89 HB2 -0.28 -0.02 0.06 -0.04 2.28 2.00 1luwA1 PRO 89 HB3 -0.45 0.03 0.07 -0.04 2.02 1.64 1luwA1 PRO 89 HG2 -0.59 -0.02 -0.12 -0.04 2.03 1.25 1luwA1 PRO 89 HG3 -0.84 0.06 -0.05 -0.04 2.03 1.16 1luwA1 PRO 89 HD2 -1.53 0.06 0.19 -0.04 3.68 2.36 1luwA1 PRO 89 HD3 -2.64 0.18 0.15 -0.04 3.65 1.30 1luwA1 LYS 90 H -0.14 0.12 0.12 -0.55 8.42 7.97 1luwA1 LYS 90 HA -0.18 0.24 0.79 -0.75 4.32 4.41 1luwA1 LYS 90 HB2 -0.07 -0.00 0.04 -0.04 1.87 1.80 1luwA1 LYS 90 HB3 -0.08 -0.11 0.19 -0.04 1.79 1.74 1luwA1 LYS 90 HG2 -0.14 0.12 -0.15 -0.04 1.46 1.24 1luwA1 LYS 90 HG3 -0.12 0.01 -0.30 -0.04 1.46 1.01 1luwA1 LYS 90 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1luwA1 LYS 90 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.60 1luwA1 LYS 90 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1luwA1 LYS 90 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1luwA1 GLY 91 H -0.07 0.17 0.12 -0.55 8.43 8.10 1luwA1 GLY 91 HA2 -0.04 0.11 0.34 -0.51 4.01 3.91 1luwA1 GLY 91 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 1luwA1 GLU 92 H -0.00 0.17 0.18 -0.55 8.60 8.40 1luwA1 GLU 92 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1luwA1 GLU 92 HB2 0.13 -0.02 0.16 -0.04 2.09 2.32 1luwA1 GLU 92 HB3 0.17 0.09 0.01 -0.04 1.99 2.21 1luwA1 GLU 92 HG2 0.04 0.04 0.05 -0.04 2.34 2.42 1luwA1 GLU 92 HG3 0.03 -0.07 0.12 -0.04 2.34 2.37 1luwA1 LEU 93 H -0.14 0.14 -0.02 -0.55 8.37 7.80 1luwA1 LEU 93 HA -0.89 0.07 0.32 -0.75 4.35 3.09 1luwA1 LEU 93 HB2 -0.34 0.02 0.12 -0.04 1.64 1.39 1luwA1 LEU 93 HB3 -0.20 0.07 0.09 -0.04 1.64 1.56 1luwA1 LEU 93 HG -0.24 -0.01 -0.25 -0.04 1.64 1.11 1luwA1 LEU 93 HD13 -0.40 0.00 -0.03 -0.04 0.93 0.45 1luwA1 LEU 93 HD23 0.14 0.00 -0.10 -0.04 0.89 0.90 1luwA1 LEU 94 H -0.20 0.45 -0.44 -0.55 8.37 7.64 1luwA1 LEU 94 HA -0.24 0.01 0.31 -0.75 4.35 3.67 1luwA1 LEU 94 HB2 -0.28 0.04 -0.46 -0.04 1.64 0.90 1luwA1 LEU 94 HB3 -0.16 0.11 -0.25 -0.04 1.64 1.29 1luwA1 LEU 94 HG -0.14 -0.02 -0.27 -0.04 1.64 1.17 1luwA1 LEU 94 HD13 -0.29 -0.01 -0.00 -0.04 0.93 0.58 1luwA1 LEU 94 HD23 -0.20 0.10 0.01 -0.04 0.89 0.76 1luwA1 GLU 95 H -0.10 0.42 -0.23 -0.55 8.60 8.14 1luwA1 GLU 95 HA -0.04 0.01 0.45 -0.75 4.29 3.96 1luwA1 GLU 95 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1luwA1 GLU 95 HB3 -0.04 0.07 0.14 -0.04 1.99 2.12 1luwA1 GLU 95 HG2 0.01 0.10 -0.36 -0.04 2.34 2.04 1luwA1 GLU 95 HG3 0.00 -0.03 -0.11 -0.04 2.34 2.16 1luwA1 ALA 96 H -0.10 0.75 -0.07 -0.55 8.40 8.43 1luwA1 ALA 96 HA 0.05 0.05 0.42 -0.75 4.34 4.10 1luwA1 ALA 96 HB3 -0.03 0.02 0.05 -0.04 1.41 1.40 1luwA1 ILE 97 H -0.10 0.71 -0.07 -0.55 8.25 8.24 1luwA1 ILE 97 HA 0.13 -0.01 0.34 -0.75 4.18 3.89 1luwA1 ILE 97 HB -0.09 0.07 0.12 -0.04 1.89 1.95 1luwA1 ILE 97 HG12 -0.19 -0.04 -0.02 -0.04 1.49 1.19 1luwA1 ILE 97 HG13 -0.18 0.21 0.02 -0.04 1.21 1.21 1luwA1 ILE 97 HG23 0.10 -0.02 -0.23 -0.04 0.93 0.74 1luwA1 ILE 97 HD13 -0.45 -0.03 -0.08 -0.04 0.88 0.28 1luwA1 LYS 98 H -0.01 0.65 -0.17 -0.55 8.42 8.34 1luwA1 LYS 98 HA 0.07 -0.06 -0.03 -0.75 4.32 3.55 1luwA1 LYS 98 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 1luwA1 LYS 98 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 1luwA1 LYS 98 HG2 0.03 -0.18 0.05 -0.04 1.46 1.32 1luwA1 LYS 98 HG3 -0.01 0.10 0.02 -0.04 1.46 1.52 1luwA1 LYS 98 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.57 1luwA1 LYS 98 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1luwA1 LYS 98 HE2 -0.03 -0.09 0.02 -0.04 2.99 2.85 1luwA1 LYS 98 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 1luwA1 ARG 99 H 0.01 0.59 -0.25 -0.55 8.46 8.25 1luwA1 ARG 99 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1luwA1 ARG 99 HB2 0.03 -0.01 0.14 -0.04 1.90 2.03 1luwA1 ARG 99 HB3 0.05 0.06 0.22 -0.04 1.80 2.09 1luwA1 ARG 99 HG2 0.08 0.02 -0.21 -0.04 1.67 1.52 1luwA1 ARG 99 HG3 0.05 -0.06 0.05 -0.04 1.67 1.67 1luwA1 ARG 99 HD2 0.18 -0.02 -0.01 -0.04 3.22 3.33 1luwA1 ARG 99 HD3 0.07 -0.04 -0.01 -0.04 3.22 3.20 1luwA1 ASP 100 H -0.05 0.67 -0.10 -0.55 8.40 8.36 1luwA1 ASP 100 HA -0.22 0.12 0.63 -0.75 4.63 4.40 1luwA1 ASP 100 HB2 -0.41 0.02 0.08 -0.04 2.71 2.37 1luwA1 ASP 100 HB3 -0.82 -0.03 -0.02 -0.04 2.70 1.78 1luwA1 PHE 101 H 0.03 0.66 -0.03 -0.55 8.34 8.44 1luwA1 PHE 101 HA 0.06 0.22 0.94 -0.75 4.62 5.08 1luwA1 PHE 101 HB2 0.16 0.05 -0.04 -0.04 3.15 3.27 1luwA1 PHE 101 HB3 0.11 -0.07 -0.03 -0.04 3.06 3.03 1luwA1 PHE 101 HD2 0.14 0.03 -0.02 -0.04 7.28 7.39 1luwA1 PHE 101 HE2 0.17 -0.04 -0.08 -0.04 7.38 7.38 1luwA1 PHE 101 HZ 0.22 -0.12 -0.27 -0.04 7.32 7.10 1luwA1 GLY 102 H 0.07 0.49 -0.13 -0.55 8.43 8.31 1luwA1 GLY 102 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 1luwA1 GLY 102 HA3 0.07 0.05 0.90 -0.51 4.01 4.52 1luwA1 SER 103 H 0.09 0.13 -0.06 -0.55 8.46 8.08 1luwA1 SER 103 HA 0.06 0.28 0.83 -0.75 4.49 4.91 1luwA1 SER 103 HB2 0.05 -0.15 0.22 -0.04 3.95 4.03 1luwA1 SER 103 HB3 0.03 0.17 -0.01 -0.04 3.93 4.07 1luwA1 PHE 104 H 0.15 0.19 0.16 -0.55 8.34 8.29 1luwA1 PHE 104 HA 0.02 0.20 0.60 -0.75 4.62 4.69 1luwA1 PHE 104 HB2 -0.12 0.07 0.09 -0.04 3.15 3.15 1luwA1 PHE 104 HB3 -0.10 -0.01 0.11 -0.04 3.06 3.02 1luwA1 PHE 104 HD2 -0.19 -0.02 -0.02 -0.04 7.28 7.01 1luwA1 PHE 104 HE2 -0.31 0.04 -0.01 -0.04 7.38 7.06 1luwA1 PHE 104 HZ 0.33 0.14 0.07 -0.04 7.32 7.82 1luwA1 ASP 105 H 0.01 0.10 0.05 -0.55 8.40 8.01 1luwA1 ASP 105 HA -0.39 0.15 0.49 -0.75 4.63 4.14 1luwA1 ASP 105 HB2 -0.06 0.00 0.04 -0.04 2.71 2.65 1luwA1 ASP 105 HB3 -0.13 0.08 0.04 -0.04 2.70 2.64 1luwA1 LYS 106 H -0.03 -0.02 -0.38 -0.55 8.42 7.44 1luwA1 LYS 106 HA -0.06 0.09 0.41 -0.75 4.32 4.00 1luwA1 LYS 106 HB2 0.07 -0.26 0.02 -0.04 1.87 1.66 1luwA1 LYS 106 HB3 0.07 0.30 0.07 -0.04 1.79 2.18 1luwA1 LYS 106 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1luwA1 LYS 106 HG3 0.00 -0.13 0.02 -0.04 1.46 1.30 1luwA1 LYS 106 HD2 0.05 -0.19 0.13 -0.04 1.69 1.63 1luwA1 LYS 106 HD3 0.05 0.27 0.17 -0.04 1.68 2.13 1luwA1 LYS 106 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 1luwA1 LYS 106 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1luwA1 PHE 107 H 0.05 0.17 -0.52 -0.55 8.34 7.50 1luwA1 PHE 107 HA -0.32 0.07 0.37 -0.75 4.62 3.98 1luwA1 PHE 107 HB2 0.06 0.06 0.06 -0.04 3.15 3.28 1luwA1 PHE 107 HB3 -0.26 0.11 0.20 -0.04 3.06 3.08 1luwA1 PHE 107 HD2 -0.68 0.04 -0.02 -0.04 7.28 6.58 1luwA1 PHE 107 HE2 0.39 0.01 -0.07 -0.04 7.38 7.67 1luwA1 PHE 107 HZ 0.41 -0.00 -0.08 -0.04 7.32 7.61 1luwA1 LYS 108 H -0.59 0.56 -0.08 -0.55 8.42 7.76 1luwA1 LYS 108 HA -1.00 0.01 0.31 -0.75 4.32 2.88 1luwA1 LYS 108 HB2 -0.72 0.04 0.17 -0.04 1.87 1.32 1luwA1 LYS 108 HB3 -1.19 -0.00 -0.01 -0.04 1.79 0.55 1luwA1 LYS 108 HG2 -2.36 0.00 0.03 -0.04 1.46 -0.91 1luwA1 LYS 108 HG3 -1.48 0.20 0.11 -0.04 1.46 0.25 1luwA1 LYS 108 HD2 -1.01 -0.00 -0.06 -0.04 1.69 0.58 1luwA1 LYS 108 HD3 -0.73 -0.09 -0.02 -0.04 1.68 0.80 1luwA1 LYS 108 HE2 -1.43 -0.00 -0.01 -0.04 2.99 1.51 1luwA1 LYS 108 HE3 -1.59 0.04 0.01 -0.04 2.99 1.41 1luwA1 GLU 109 H -0.32 0.67 -0.22 -0.55 8.60 8.19 1luwA1 GLU 109 HA -0.14 -0.02 0.35 -0.75 4.29 3.72 1luwA1 GLU 109 HB2 -0.15 0.23 0.19 -0.04 2.09 2.31 1luwA1 GLU 109 HB3 -0.11 0.07 0.04 -0.04 1.99 1.95 1luwA1 GLU 109 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.21 1luwA1 GLU 109 HG3 -0.09 -0.04 0.04 -0.04 2.34 2.21 1luwA1 LYS 110 H -0.23 0.61 -0.19 -0.55 8.42 8.05 1luwA1 LYS 110 HA -0.09 0.01 0.48 -0.75 4.32 3.97 1luwA1 LYS 110 HB2 -0.30 0.15 0.23 -0.04 1.87 1.91 1luwA1 LYS 110 HB3 -0.19 -0.06 -0.02 -0.04 1.79 1.48 1luwA1 LYS 110 HG2 0.06 -0.01 0.03 -0.04 1.46 1.50 1luwA1 LYS 110 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.39 1luwA1 LYS 110 HD2 -0.04 0.00 0.09 -0.04 1.69 1.70 1luwA1 LYS 110 HD3 0.05 0.02 -0.03 -0.04 1.68 1.67 1luwA1 LYS 110 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1luwA1 LYS 110 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1luwA1 LEU 111 H -0.44 0.66 0.00 -0.55 8.37 8.05 1luwA1 LEU 111 HA -0.12 0.00 0.35 -0.75 4.35 3.82 1luwA1 LEU 111 HB2 -0.48 -0.00 0.02 -0.04 1.64 1.13 1luwA1 LEU 111 HB3 -0.20 0.09 0.02 -0.04 1.64 1.51 1luwA1 LEU 111 HG -0.09 0.01 -0.24 -0.04 1.64 1.28 1luwA1 LEU 111 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1luwA1 LEU 111 HD23 0.15 -0.00 -0.17 -0.04 0.89 0.83 1luwA1 THR 112 H -0.07 0.67 -0.28 -0.55 8.28 8.05 1luwA1 THR 112 HA -0.01 0.00 0.38 -0.75 4.39 4.01 1luwA1 THR 112 HB -0.03 0.12 0.12 -0.04 4.32 4.49 1luwA1 THR 112 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1luwA1 ALA 113 H -0.06 0.55 -0.12 -0.55 8.40 8.22 1luwA1 ALA 113 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 1luwA1 ALA 113 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1luwA1 ALA 114 H -0.04 0.47 -0.27 -0.55 8.40 8.01 1luwA1 ALA 114 HA 0.00 0.04 0.36 -0.75 4.34 3.99 1luwA1 ALA 114 HB3 0.01 0.02 -0.03 -0.04 1.41 1.36 1luwA1 SER 115 H -0.05 0.45 -0.26 -0.55 8.46 8.05 1luwA1 SER 115 HA -0.04 0.04 0.38 -0.75 4.49 4.12 1luwA1 SER 115 HB2 -0.11 0.06 0.11 -0.04 3.95 3.97 1luwA1 SER 115 HB3 -0.13 -0.04 -0.04 -0.04 3.93 3.69 1luwA1 VAL 116 H -0.05 0.66 -0.03 -0.55 8.24 8.27 1luwA1 VAL 116 HA -0.05 0.02 0.40 -0.75 4.13 3.74 1luwA1 VAL 116 HB -0.04 0.06 0.10 -0.04 2.12 2.20 1luwA1 VAL 116 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 1luwA1 VAL 116 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1luwA1 GLY 117 H -0.02 0.36 -0.55 -0.55 8.43 7.67 1luwA1 GLY 117 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1luwA1 GLY 117 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1luwA1 VAL 118 H -0.02 0.34 -0.67 -0.55 8.24 7.35 1luwA1 VAL 118 HA -0.00 -0.05 0.35 -0.75 4.13 3.68 1luwA1 VAL 118 HB -0.03 0.11 -0.03 -0.04 2.12 2.14 1luwA1 VAL 118 HG13 -0.04 -0.05 -0.64 -0.04 0.97 0.20 1luwA1 VAL 118 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 1luwA1 GLN 119 H -0.02 0.13 0.14 -0.55 8.47 8.17 1luwA1 GLN 119 HA -0.03 0.08 0.65 -0.75 4.36 4.31 1luwA1 GLN 119 HB2 -0.02 -0.04 0.21 -0.04 2.15 2.26 1luwA1 GLN 119 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 1luwA1 GLN 119 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 1luwA1 GLN 119 HG3 -0.01 0.21 0.06 -0.04 2.39 2.61 1luwA1 GLN 119 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1luwA1 GLN 119 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 1luwA1 GLY 120 H -0.06 0.22 0.15 -0.55 8.43 8.19 1luwA1 GLY 120 HA2 -0.13 -0.04 0.33 -0.51 4.01 3.66 1luwA1 GLY 120 HA3 -0.13 0.11 0.80 -0.51 4.01 4.28 1luwA1 SER 121 H -0.34 0.08 0.18 -0.55 8.46 7.84 1luwA1 SER 121 HA -0.58 0.15 0.67 -0.75 4.49 3.97 1luwA1 SER 121 HB2 -0.96 -0.04 0.17 -0.04 3.95 3.08 1luwA1 SER 121 HB3 -2.94 0.03 0.09 -0.04 3.93 1.07 1luwA1 GLY 122 H -0.33 0.16 0.10 -0.55 8.43 7.81 1luwA1 GLY 122 HA2 0.31 0.21 0.30 -0.51 4.01 4.33 1luwA1 GLY 122 HA3 0.08 0.15 0.47 -0.51 4.01 4.20 1luwA1 TRP 123 H 0.36 0.55 0.30 -0.55 7.97 8.63 1luwA1 TRP 123 HA -0.14 0.11 1.00 -0.75 4.62 4.83 1luwA1 TRP 123 HB2 0.16 0.02 -0.07 -0.04 3.23 3.29 1luwA1 TRP 123 HB3 -0.68 -0.01 -0.12 -0.04 3.23 2.39 1luwA1 TRP 123 HD1 0.25 0.18 -0.35 -0.04 7.22 7.25 1luwA1 TRP 123 HE1 -0.13 -0.01 -0.09 -0.04 10.20 9.93 1luwA1 TRP 123 HE3 -1.01 -0.05 -0.31 -0.04 7.59 6.18 1luwA1 TRP 123 HZ2 -1.53 0.01 -0.10 -0.04 7.44 5.77 1luwA1 TRP 123 HZ3 -0.83 0.05 -0.14 -0.04 7.13 6.16 1luwA1 TRP 123 HH2 -1.08 0.02 -0.22 -0.04 7.19 5.86 1luwA1 GLY 124 H -0.19 0.53 0.32 -0.55 8.43 8.54 1luwA1 GLY 124 HA2 0.04 0.21 0.93 -0.51 4.01 4.69 1luwA1 GLY 124 HA3 -0.09 0.03 0.32 -0.51 4.01 3.76 1luwA1 TRP 125 H 0.24 0.90 0.39 -0.55 7.97 8.95 1luwA1 TRP 125 HA 0.11 0.29 1.26 -0.75 4.62 5.52 1luwA1 TRP 125 HB2 0.07 0.02 -0.07 -0.04 3.23 3.21 1luwA1 TRP 125 HB3 0.07 -0.02 -0.21 -0.04 3.23 3.04 1luwA1 TRP 125 HD1 0.06 0.05 -0.38 -0.04 7.22 6.90 1luwA1 TRP 125 HE1 -0.27 0.09 -0.19 -0.04 10.20 9.79 1luwA1 TRP 125 HE3 0.05 0.15 -0.15 -0.04 7.59 7.60 1luwA1 TRP 125 HZ2 -1.03 0.01 -0.06 -0.04 7.44 6.32 1luwA1 TRP 125 HZ3 -0.03 0.02 -0.38 -0.04 7.13 6.70 1luwA1 TRP 125 HH2 -0.35 0.08 -0.06 -0.04 7.19 6.83 1luwA1 LEU 126 H 0.44 0.63 0.35 -0.55 8.37 9.24 1luwA1 LEU 126 HA 0.37 0.16 0.89 -0.75 4.35 5.01 1luwA1 LEU 126 HB2 0.58 0.01 0.06 -0.04 1.64 2.24 1luwA1 LEU 126 HB3 0.41 -0.09 0.26 -0.04 1.64 2.18 1luwA1 LEU 126 HG 0.38 0.05 -0.34 -0.04 1.64 1.70 1luwA1 LEU 126 HD13 0.58 0.01 -0.04 -0.04 0.93 1.44 1luwA1 LEU 126 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.04 1luwA1 GLY 127 H 0.31 1.00 0.35 -0.55 8.43 9.55 1luwA1 GLY 127 HA2 0.24 0.21 1.02 -0.51 4.01 4.98 1luwA1 GLY 127 HA3 0.16 -0.04 0.14 -0.51 4.01 3.76 1luwA1 PHE 128 H 0.23 0.52 0.24 -0.55 8.34 8.78 1luwA1 PHE 128 HA 0.14 0.17 0.96 -0.75 4.62 5.14 1luwA1 PHE 128 HB2 0.14 0.00 -0.09 -0.04 3.15 3.15 1luwA1 PHE 128 HB3 0.04 -0.03 0.07 -0.04 3.06 3.10 1luwA1 PHE 128 HD2 0.09 -0.06 -0.25 -0.04 7.28 7.01 1luwA1 PHE 128 HE2 -0.00 0.03 -0.27 -0.04 7.38 7.10 1luwA1 PHE 128 HZ -0.10 0.07 -0.21 -0.04 7.32 7.04 1luwA1 ASN 129 H -0.49 0.77 0.16 -0.55 8.53 8.42 1luwA1 ASN 129 HA -0.15 0.09 0.70 -0.75 4.76 4.64 1luwA1 ASN 129 HB2 -0.09 0.06 -0.06 -0.04 2.88 2.74 1luwA1 ASN 129 HB3 -0.21 0.02 0.15 -0.04 2.79 2.71 1luwA1 ASN 129 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.94 1luwA1 ASN 129 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 1luwA1 LYS 130 H -0.11 0.29 0.10 -0.55 8.42 8.14 1luwA1 LYS 130 HA -0.08 0.14 0.34 -0.75 4.32 3.97 1luwA1 LYS 130 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1luwA1 LYS 130 HB3 0.03 0.04 0.02 -0.04 1.79 1.85 1luwA1 LYS 130 HG2 0.21 0.11 0.02 -0.04 1.46 1.76 1luwA1 LYS 130 HG3 0.11 -0.01 0.05 -0.04 1.46 1.57 1luwA1 LYS 130 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1luwA1 LYS 130 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1luwA1 LYS 130 HE2 0.00 0.12 0.06 -0.04 2.99 3.13 1luwA1 LYS 130 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1luwA1 GLU 131 H -0.08 0.06 -0.19 -0.55 8.60 7.84 1luwA1 GLU 131 HA -0.03 0.18 0.56 -0.75 4.29 4.25 1luwA1 GLU 131 HB2 -0.04 -0.02 -0.00 -0.04 2.09 1.99 1luwA1 GLU 131 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1luwA1 GLU 131 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1luwA1 GLU 131 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 1luwA1 ARG 132 H -0.12 0.09 -0.31 -0.55 8.46 7.56 1luwA1 ARG 132 HA -0.01 0.19 0.75 -0.75 4.34 4.52 1luwA1 ARG 132 HB2 -0.08 -0.01 0.05 -0.04 1.90 1.82 1luwA1 ARG 132 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1luwA1 ARG 132 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 1luwA1 ARG 132 HG3 -0.04 -0.08 -0.12 -0.04 1.67 1.39 1luwA1 ARG 132 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1luwA1 ARG 132 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.08 1luwA1 GLY 133 H -0.18 0.22 -0.23 -0.55 8.43 7.70 1luwA1 GLY 133 HA2 -0.05 0.04 0.27 -0.51 4.01 3.77 1luwA1 GLY 133 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 1luwA1 HIS 134 H -0.20 0.07 -0.35 -0.55 8.41 7.39 1luwA1 HIS 134 HA 0.11 0.17 0.85 -0.75 4.63 5.00 1luwA1 HIS 134 HB2 -0.08 -0.01 -0.05 -0.04 3.26 3.08 1luwA1 HIS 134 HB3 -0.07 0.01 0.11 -0.04 3.20 3.21 1luwA1 HIS 134 HD2 -0.03 0.27 -0.10 -0.04 6.97 7.06 1luwA1 HIS 134 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 1luwA1 LEU 135 H 0.20 0.11 0.12 -0.55 8.37 8.25 1luwA1 LEU 135 HA 0.29 0.13 0.68 -0.75 4.35 4.70 1luwA1 LEU 135 HB2 0.08 0.00 -0.00 -0.04 1.64 1.68 1luwA1 LEU 135 HB3 0.41 -0.01 0.08 -0.04 1.64 2.08 1luwA1 LEU 135 HG 0.37 -0.03 -0.05 -0.04 1.64 1.89 1luwA1 LEU 135 HD13 0.12 0.00 -0.19 -0.04 0.93 0.82 1luwA1 LEU 135 HD23 0.58 -0.00 -0.11 -0.04 0.89 1.32 1luwA1 GLN 136 H 0.35 0.53 0.29 -0.55 8.47 9.09 1luwA1 GLN 136 HA 0.32 0.09 0.52 -0.75 4.36 4.53 1luwA1 GLN 136 HB2 0.07 0.05 -0.55 -0.04 2.15 1.67 1luwA1 GLN 136 HB3 0.13 -0.09 -0.24 -0.04 2.02 1.77 1luwA1 GLN 136 HG2 0.13 0.07 -0.08 -0.04 2.40 2.48 1luwA1 GLN 136 HG3 0.10 0.06 0.08 -0.04 2.39 2.58 1luwA1 GLN 136 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.87 1luwA1 GLN 136 HE22 0.06 0.06 -0.07 -0.04 7.69 7.69 1luwA1 ILE 137 H 0.33 0.21 0.15 -0.55 8.25 8.39 1luwA1 ILE 137 HA 0.25 0.31 1.19 -0.75 4.18 5.17 1luwA1 ILE 137 HB 0.11 -0.01 0.09 -0.04 1.89 2.04 1luwA1 ILE 137 HG12 0.11 0.02 -0.02 -0.04 1.49 1.56 1luwA1 ILE 137 HG13 0.03 -0.08 -0.14 -0.04 1.21 0.98 1luwA1 ILE 137 HG23 0.04 0.02 -0.16 -0.04 0.93 0.80 1luwA1 ILE 137 HD13 -0.52 -0.01 -0.07 -0.04 0.88 0.24 1luwA1 ALA 138 H 0.23 0.64 0.35 -0.55 8.40 9.07 1luwA1 ALA 138 HA 0.12 0.16 0.75 -0.75 4.34 4.62 1luwA1 ALA 138 HB3 0.13 0.01 -0.14 -0.04 1.41 1.37 1luwA1 ALA 139 H 0.13 0.26 0.19 -0.55 8.40 8.42 1luwA1 ALA 139 HA 0.22 0.25 1.00 -0.75 4.34 5.06 1luwA1 ALA 139 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 1luwA1 CYS 140 H 0.31 0.46 0.23 -0.55 8.50 8.95 1luwA1 CYS 140 HA 0.14 0.23 0.97 -0.75 4.58 5.16 1luwA1 CYS 140 HB2 0.36 -0.10 -0.07 -0.04 2.97 3.12 1luwA1 CYS 140 HB3 0.15 0.17 -0.10 -0.04 2.97 3.15 1luwA1 PRO 141 HA 0.09 0.22 0.64 -0.51 4.44 4.88 1luwA1 PRO 141 HB2 0.05 -0.02 0.05 -0.04 2.28 2.32 1luwA1 PRO 141 HB3 0.04 0.06 0.10 -0.04 2.02 2.19 1luwA1 PRO 141 HG2 0.09 -0.05 0.06 -0.04 2.03 2.08 1luwA1 PRO 141 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 1luwA1 PRO 141 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 1luwA1 PRO 141 HD3 0.08 0.18 0.14 -0.04 3.65 4.00 1luwA1 ASN 142 H 0.00 0.63 0.15 -0.55 8.53 8.77 1luwA1 ASN 142 HA 0.04 -0.07 0.15 -0.75 4.76 4.13 1luwA1 ASN 142 HB2 0.28 0.04 -0.11 -0.04 2.88 3.05 1luwA1 ASN 142 HB3 0.53 -0.02 0.11 -0.04 2.79 3.37 1luwA1 ASN 142 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 1luwA1 ASN 142 HD22 0.10 0.02 -0.08 -0.04 7.74 7.74 1luwA1 GLN 143 H 0.45 0.07 0.11 -0.55 8.47 8.55 1luwA1 GLN 143 HA 0.35 0.22 0.80 -0.75 4.36 4.99 1luwA1 GLN 143 HB2 -0.10 -0.03 0.12 -0.04 2.15 2.10 1luwA1 GLN 143 HB3 -0.25 -0.05 -0.02 -0.04 2.02 1.66 1luwA1 GLN 143 HG2 0.17 -0.12 -0.18 -0.04 2.40 2.23 1luwA1 GLN 143 HG3 -1.12 0.03 0.00 -0.04 2.39 1.27 1luwA1 GLN 143 HE21 -0.43 -0.02 -0.06 -0.04 6.97 6.42 1luwA1 GLN 143 HE22 -1.27 -0.06 -0.09 -0.04 7.69 6.24 1luwA1 ASP 144 H 0.19 0.44 -0.06 -0.55 8.40 8.42 1luwA1 ASP 144 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1luwA1 ASP 144 HB2 0.09 0.08 0.06 -0.04 2.71 2.90 1luwA1 ASP 144 HB3 0.03 0.02 -0.05 -0.04 2.70 2.66 1luwA1 PRO 145 HA -0.30 0.07 0.44 -0.51 4.44 4.14 1luwA1 PRO 145 HB2 -0.25 -0.13 0.02 -0.04 2.28 1.88 1luwA1 PRO 145 HB3 -0.23 0.11 0.17 -0.04 2.02 2.04 1luwA1 PRO 145 HG2 -0.13 -0.14 0.03 -0.04 2.03 1.75 1luwA1 PRO 145 HG3 -0.12 0.08 0.06 -0.04 2.03 2.01 1luwA1 PRO 145 HD2 -0.05 0.03 0.19 -0.04 3.68 3.82 1luwA1 PRO 145 HD3 -0.09 0.28 0.32 -0.04 3.65 4.12 1luwA1 LEU 146 H -0.74 0.14 0.06 -0.55 8.37 7.27 1luwA1 LEU 146 HA -0.37 0.13 0.23 -0.75 4.35 3.58 1luwA1 LEU 146 HB2 -1.97 0.03 -0.02 -0.04 1.64 -0.37 1luwA1 LEU 146 HB3 -0.94 -0.03 0.02 -0.04 1.64 0.65 1luwA1 LEU 146 HG -0.31 0.03 -0.42 -0.04 1.64 0.89 1luwA1 LEU 146 HD13 -0.21 0.01 -0.23 -0.04 0.93 0.46 1luwA1 LEU 146 HD23 -0.34 -0.01 -0.41 -0.04 0.89 0.10 1luwA1 GLN 147 H -0.38 0.08 -0.04 -0.55 8.47 7.58 1luwA1 GLN 147 HA -0.16 0.16 0.33 -0.75 4.36 3.94 1luwA1 GLN 147 HB2 -0.19 0.05 0.14 -0.04 2.15 2.11 1luwA1 GLN 147 HB3 -0.17 -0.08 0.04 -0.04 2.02 1.77 1luwA1 GLN 147 HG2 -0.09 -0.05 -0.20 -0.04 2.40 2.03 1luwA1 GLN 147 HG3 -0.09 0.17 -0.16 -0.04 2.39 2.28 1luwA1 GLN 147 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 1luwA1 GLN 147 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 1luwA1 GLY 148 H -0.17 0.04 -0.25 -0.55 8.43 7.51 1luwA1 GLY 148 HA2 -0.08 0.09 0.35 -0.51 4.01 3.86 1luwA1 GLY 148 HA3 -0.09 0.01 0.23 -0.51 4.01 3.65 1luwA1 THR 149 H -0.11 0.29 -0.41 -0.55 8.28 7.51 1luwA1 THR 149 HA -0.04 0.22 0.98 -0.75 4.39 4.79 1luwA1 THR 149 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1luwA1 THR 149 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 1luwA1 THR 150 H -0.09 0.26 0.01 -0.55 8.28 7.91 1luwA1 THR 150 HA -0.03 0.26 1.05 -0.75 4.39 4.91 1luwA1 THR 150 HB -0.02 -0.04 0.07 -0.04 4.32 4.28 1luwA1 THR 150 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 1luwA1 GLY 151 H -0.08 0.36 0.15 -0.55 8.43 8.31 1luwA1 GLY 151 HA2 -0.05 0.09 0.39 -0.51 4.01 3.92 1luwA1 GLY 151 HA3 -0.04 0.09 0.62 -0.51 4.01 4.17 1luwA1 LEU 152 H -0.06 0.06 -0.64 -0.55 8.37 7.18 1luwA1 LEU 152 HA -0.03 0.10 0.38 -0.75 4.35 4.04 1luwA1 LEU 152 HB2 -0.08 -0.06 -0.27 -0.04 1.64 1.18 1luwA1 LEU 152 HB3 0.01 -0.03 -0.23 -0.04 1.64 1.34 1luwA1 LEU 152 HG -0.03 0.06 -0.18 -0.04 1.64 1.45 1luwA1 LEU 152 HD13 0.04 -0.00 -0.27 -0.04 0.93 0.66 1luwA1 LEU 152 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.63 1luwA1 ILE 153 H 0.05 0.52 0.29 -0.55 8.25 8.56 1luwA1 ILE 153 HA -0.06 0.16 0.75 -0.75 4.18 4.27 1luwA1 ILE 153 HB 0.17 -0.10 0.18 -0.04 1.89 2.10 1luwA1 ILE 153 HG12 0.08 -0.00 0.11 -0.04 1.49 1.63 1luwA1 ILE 153 HG13 0.10 0.02 0.05 -0.04 1.21 1.34 1luwA1 ILE 153 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 1luwA1 ILE 153 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1luwA1 PRO 154 HA -0.05 0.03 0.45 -0.51 4.44 4.35 1luwA1 PRO 154 HB2 -0.21 0.07 -0.12 -0.04 2.28 1.98 1luwA1 PRO 154 HB3 -1.04 -0.08 0.01 -0.04 2.02 0.86 1luwA1 PRO 154 HG2 -0.13 0.10 0.10 -0.04 2.03 2.07 1luwA1 PRO 154 HG3 -0.33 -0.02 0.05 -0.04 2.03 1.68 1luwA1 PRO 154 HD2 -0.13 0.13 0.25 -0.04 3.68 3.89 1luwA1 PRO 154 HD3 -0.31 0.07 0.16 -0.04 3.65 3.53 1luwA1 LEU 155 H 0.32 0.38 0.34 -0.55 8.37 8.86 1luwA1 LEU 155 HA 0.18 0.19 0.91 -0.75 4.35 4.88 1luwA1 LEU 155 HB2 0.31 0.04 0.10 -0.04 1.64 2.04 1luwA1 LEU 155 HB3 0.25 -0.05 -0.01 -0.04 1.64 1.80 1luwA1 LEU 155 HG 0.28 0.02 -0.16 -0.04 1.64 1.73 1luwA1 LEU 155 HD13 0.38 -0.03 -0.22 -0.04 0.93 1.02 1luwA1 LEU 155 HD23 0.18 0.04 -0.38 -0.04 0.89 0.69 1luwA1 LEU 156 H 0.39 0.38 0.35 -0.55 8.37 8.93 1luwA1 LEU 156 HA 0.14 0.20 0.84 -0.75 4.35 4.77 1luwA1 LEU 156 HB2 0.18 -0.03 -0.08 -0.04 1.64 1.67 1luwA1 LEU 156 HB3 0.25 -0.09 0.10 -0.04 1.64 1.87 1luwA1 LEU 156 HG -0.21 0.03 0.02 -0.04 1.64 1.44 1luwA1 LEU 156 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.96 1luwA1 LEU 156 HD23 -0.12 -0.04 -0.14 -0.04 0.89 0.54 1luwA1 GLY 157 H 0.01 0.27 0.14 -0.55 8.43 8.30 1luwA1 GLY 157 HA2 -0.96 0.30 1.12 -0.51 4.01 3.96 1luwA1 GLY 157 HA3 -1.41 -0.01 0.27 -0.51 4.01 2.34 1luwA1 ILE 158 H -0.51 0.66 0.27 -0.55 8.25 8.12 1luwA1 ILE 158 HA -0.17 0.19 0.96 -0.75 4.18 4.42 1luwA1 ILE 158 HB -0.28 -0.04 0.14 -0.04 1.89 1.67 1luwA1 ILE 158 HG12 -0.34 0.09 -0.11 -0.04 1.49 1.10 1luwA1 ILE 158 HG13 -0.27 -0.08 -0.56 -0.04 1.21 0.26 1luwA1 ILE 158 HG23 -0.34 0.01 -0.19 -0.04 0.93 0.36 1luwA1 ILE 158 HD13 -0.58 -0.00 -0.15 -0.04 0.88 0.10 1luwA1 ASP 159 H -1.25 0.21 0.05 -0.55 8.40 6.86 1luwA1 ASP 159 HA -2.05 0.07 0.58 -0.75 4.63 2.47 1luwA1 ASP 159 HB2 -2.95 0.03 0.09 -0.04 2.71 -0.16 1luwA1 ASP 159 HB3 -1.15 0.04 0.18 -0.04 2.70 1.73 1luwA1 VAL 160 H -0.45 0.54 0.45 -0.55 8.24 8.22 1luwA1 VAL 160 HA 0.05 0.21 0.93 -0.75 4.13 4.57 1luwA1 VAL 160 HB 0.02 0.01 0.13 -0.04 2.12 2.24 1luwA1 VAL 160 HG13 -0.08 0.04 -0.17 -0.04 0.97 0.72 1luwA1 VAL 160 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.63 1luwA1 TRP 161 H -0.17 0.06 -0.08 -0.55 7.97 7.23 1luwA1 TRP 161 HA -0.24 0.06 0.59 -0.75 4.62 4.28 1luwA1 TRP 161 HB2 -0.88 0.03 0.07 -0.04 3.23 2.40 1luwA1 TRP 161 HB3 -0.70 -0.15 0.04 -0.04 3.23 2.37 1luwA1 TRP 161 HD1 -0.45 0.21 0.11 -0.04 7.22 7.06 1luwA1 TRP 161 HE1 0.27 0.64 -0.18 -0.04 10.20 10.89 1luwA1 TRP 161 HE3 0.18 -0.09 0.02 -0.04 7.59 7.66 1luwA1 TRP 161 HZ2 0.29 -0.06 -0.25 -0.04 7.44 7.38 1luwA1 TRP 161 HZ3 0.31 0.01 -0.01 -0.04 7.13 7.40 1luwA1 TRP 161 HH2 0.69 0.02 -0.04 -0.04 7.19 7.82 1luwA1 GLU 162 H -0.15 0.16 0.16 -0.55 8.60 8.22 1luwA1 GLU 162 HA -0.90 0.20 0.37 -0.75 4.29 3.21 1luwA1 GLU 162 HB2 -0.21 -0.03 0.10 -0.04 2.09 1.90 1luwA1 GLU 162 HB3 -0.36 -0.02 0.06 -0.04 1.99 1.63 1luwA1 GLU 162 HG2 -0.08 0.11 0.04 -0.04 2.34 2.38 1luwA1 GLU 162 HG3 -0.15 0.02 0.10 -0.04 2.34 2.27 1luwA1 HIS 163 H -0.15 0.11 -0.25 -0.55 8.41 7.57 1luwA1 HIS 163 HA -0.13 0.04 0.39 -0.75 4.63 4.17 1luwA1 HIS 163 HB2 -0.09 0.02 0.07 -0.04 3.26 3.22 1luwA1 HIS 163 HB3 0.00 0.00 0.06 -0.04 3.20 3.22 1luwA1 HIS 163 HD2 -0.68 0.05 -0.51 -0.04 6.97 5.78 1luwA1 HIS 163 HE1 -0.91 0.04 -0.04 -0.04 7.75 6.80 1luwA1 ALA 164 H -0.52 0.44 -0.66 -0.55 8.40 7.11 1luwA1 ALA 164 HA -0.27 0.08 0.49 -0.75 4.34 3.89 1luwA1 ALA 164 HB3 -0.31 0.05 0.02 -0.04 1.41 1.13 1luwA1 TYR 165 H -0.48 0.19 -0.26 -0.55 8.29 7.19 1luwA1 TYR 165 HA -0.09 0.07 0.57 -0.75 4.56 4.35 1luwA1 TYR 165 HB2 -0.18 -0.08 0.06 -0.04 3.06 2.81 1luwA1 TYR 165 HB3 -1.43 0.21 -0.25 -0.04 2.98 1.47 1luwA1 TYR 165 HD2 -0.39 0.00 -0.40 -0.04 7.15 6.32 1luwA1 TYR 165 HE2 -0.03 0.17 -0.20 -0.04 6.85 6.75 1luwA1 TYR 166 H -0.42 0.60 0.24 -0.55 8.29 8.15 1luwA1 TYR 166 HA 0.01 0.20 0.34 -0.75 4.56 4.36 1luwA1 TYR 166 HB2 -0.33 0.20 0.13 -0.04 3.06 3.02 1luwA1 TYR 166 HB3 -0.12 -0.04 -0.04 -0.04 2.98 2.74 1luwA1 TYR 166 HD2 -0.08 0.06 -0.14 -0.04 7.15 6.95 1luwA1 TYR 166 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1luwA1 LEU 167 H 0.04 0.11 -0.23 -0.55 8.37 7.75 1luwA1 LEU 167 HA 0.03 0.08 0.36 -0.75 4.35 4.06 1luwA1 LEU 167 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 1luwA1 LEU 167 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1luwA1 LEU 167 HG 0.04 -0.03 -0.00 -0.04 1.64 1.61 1luwA1 LEU 167 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1luwA1 LEU 167 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1luwA1 GLN 168 H 0.02 0.23 -0.33 -0.55 8.47 7.85 1luwA1 GLN 168 HA -0.14 0.16 0.83 -0.75 4.36 4.46 1luwA1 GLN 168 HB2 -0.05 -0.18 0.01 -0.04 2.15 1.89 1luwA1 GLN 168 HB3 -0.00 0.07 0.18 -0.04 2.02 2.22 1luwA1 GLN 168 HG2 -1.10 0.07 -0.20 -0.04 2.40 1.13 1luwA1 GLN 168 HG3 -0.30 -0.04 0.02 -0.04 2.39 2.03 1luwA1 GLN 168 HE21 0.06 0.40 -0.14 -0.04 6.97 7.25 1luwA1 GLN 168 HE22 -0.22 -0.08 -0.00 -0.04 7.69 7.34 1luwA1 TYR 169 H 0.21 0.63 0.20 -0.55 8.29 8.78 1luwA1 TYR 169 HA -0.01 0.17 0.78 -0.75 4.56 4.75 1luwA1 TYR 169 HB2 0.10 0.03 -0.07 -0.04 3.06 3.08 1luwA1 TYR 169 HB3 0.01 0.02 0.04 -0.04 2.98 3.01 1luwA1 TYR 169 HD2 0.07 -0.03 0.03 -0.04 7.15 7.18 1luwA1 TYR 169 HE2 0.13 0.06 0.05 -0.04 6.85 7.04 1luwA1 LYS 170 H -0.11 0.30 -0.22 -0.55 8.42 7.84 1luwA1 LYS 170 HA -1.01 0.13 0.37 -0.75 4.32 3.05 1luwA1 LYS 170 HB2 -0.15 0.16 -0.28 -0.04 1.87 1.56 1luwA1 LYS 170 HB3 -0.31 -0.40 0.28 -0.04 1.79 1.32 1luwA1 LYS 170 HG2 -0.15 -0.04 -0.02 -0.04 1.46 1.21 1luwA1 LYS 170 HG3 -0.34 -0.01 0.03 -0.04 1.46 1.09 1luwA1 LYS 170 HD2 -0.18 0.17 -0.28 -0.04 1.69 1.36 1luwA1 LYS 170 HD3 -0.12 0.03 -0.27 -0.04 1.68 1.28 1luwA1 LYS 170 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.76 1luwA1 LYS 170 HE3 -0.08 -0.05 -0.01 -0.04 2.99 2.81 1luwA1 ASN 171 H -0.22 0.11 0.19 -0.55 8.53 8.06 1luwA1 ASN 171 HA 0.26 0.07 0.39 -0.75 4.76 4.73 1luwA1 ASN 171 HB2 0.11 0.02 0.10 -0.04 2.88 3.07 1luwA1 ASN 171 HB3 0.11 -0.02 0.14 -0.04 2.79 2.98 1luwA1 ASN 171 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1luwA1 ASN 171 HD22 0.04 -0.00 -0.17 -0.04 7.74 7.56 1luwA1 VAL 172 H 0.02 0.28 -0.15 -0.55 8.24 7.83 1luwA1 VAL 172 HA 0.01 0.06 0.45 -0.75 4.13 3.89 1luwA1 VAL 172 HB 0.07 0.08 0.24 -0.04 2.12 2.47 1luwA1 VAL 172 HG13 0.01 -0.07 0.02 -0.04 0.97 0.88 1luwA1 VAL 172 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1luwA1 ARG 173 H -0.05 0.44 0.32 -0.55 8.46 8.61 1luwA1 ARG 173 HA -0.68 0.04 0.29 -0.75 4.34 3.24 1luwA1 ARG 173 HB2 -0.18 0.09 0.13 -0.04 1.90 1.90 1luwA1 ARG 173 HB3 -0.13 0.03 0.11 -0.04 1.80 1.77 1luwA1 ARG 173 HG2 -0.22 -0.13 -0.13 -0.04 1.67 1.15 1luwA1 ARG 173 HG3 -0.67 -0.02 0.00 -0.04 1.67 0.94 1luwA1 ARG 173 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 1luwA1 ARG 173 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.02 1luwA1 PRO 174 HA -0.10 0.07 0.42 -0.51 4.44 4.32 1luwA1 PRO 174 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 1luwA1 PRO 174 HB3 -0.04 0.05 0.04 -0.04 2.02 2.02 1luwA1 PRO 174 HG2 -0.03 0.05 0.03 -0.04 2.03 2.05 1luwA1 PRO 174 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07 1luwA1 PRO 174 HD2 -0.05 0.00 -0.09 -0.04 3.68 3.50 1luwA1 PRO 174 HD3 -0.07 0.14 0.16 -0.04 3.65 3.85 1luwA1 ASP 175 H -0.07 0.32 -0.32 -0.55 8.40 7.79 1luwA1 ASP 175 HA -0.03 0.04 0.47 -0.75 4.63 4.35 1luwA1 ASP 175 HB2 0.09 0.23 0.13 -0.04 2.71 3.11 1luwA1 ASP 175 HB3 0.21 0.01 0.00 -0.04 2.70 2.88 1luwA1 TYR 176 H -0.29 0.30 -0.24 -0.55 8.29 7.51 1luwA1 TYR 176 HA -1.24 0.07 0.45 -0.75 4.56 3.09 1luwA1 TYR 176 HB2 -0.61 -0.06 0.07 -0.04 3.06 2.42 1luwA1 TYR 176 HB3 -0.63 0.28 0.22 -0.04 2.98 2.80 1luwA1 TYR 176 HD2 -0.35 0.01 0.01 -0.04 7.15 6.77 1luwA1 TYR 176 HE2 -0.03 0.07 -0.03 -0.04 6.85 6.82 1luwA1 LEU 177 H -0.30 0.43 -0.08 -0.55 8.37 7.87 1luwA1 LEU 177 HA -0.73 0.05 0.43 -0.75 4.35 3.35 1luwA1 LEU 177 HB2 -0.19 0.04 0.09 -0.04 1.64 1.53 1luwA1 LEU 177 HB3 -0.18 -0.03 -0.06 -0.04 1.64 1.33 1luwA1 LEU 177 HG -0.59 -0.01 -0.08 -0.04 1.64 0.92 1luwA1 LEU 177 HD13 -0.17 0.04 -0.11 -0.04 0.93 0.64 1luwA1 LEU 177 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.53 1luwA1 LYS 178 H -0.12 0.48 -0.20 -0.55 8.42 8.03 1luwA1 LYS 178 HA 0.30 0.00 0.43 -0.75 4.32 4.30 1luwA1 LYS 178 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 1luwA1 LYS 178 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 1luwA1 LYS 178 HG2 0.08 0.01 -0.10 -0.04 1.46 1.41 1luwA1 LYS 178 HG3 0.09 -0.04 0.06 -0.04 1.46 1.52 1luwA1 LYS 178 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1luwA1 LYS 178 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1luwA1 LYS 178 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1luwA1 LYS 178 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1luwA1 ALA 179 H -0.16 0.42 -0.32 -0.55 8.40 7.80 1luwA1 ALA 179 HA 0.06 -0.00 0.48 -0.75 4.34 4.13 1luwA1 ALA 179 HB3 0.03 0.04 0.17 -0.04 1.41 1.61 1luwA1 ILE 180 H -0.41 0.44 -0.11 -0.55 8.25 7.62 1luwA1 ILE 180 HA -0.20 0.04 0.30 -0.75 4.18 3.57 1luwA1 ILE 180 HB -0.66 0.11 0.08 -0.04 1.89 1.38 1luwA1 ILE 180 HG12 -0.35 -0.04 -0.00 -0.04 1.49 1.06 1luwA1 ILE 180 HG13 -0.18 -0.02 0.03 -0.04 1.21 1.01 1luwA1 ILE 180 HG23 -0.89 0.04 -0.10 -0.04 0.93 -0.05 1luwA1 ILE 180 HD13 -0.13 0.00 -0.01 -0.04 0.88 0.70 1luwA1 TRP 181 H -0.16 0.35 -0.49 -0.55 7.97 7.13 1luwA1 TRP 181 HA -0.01 0.01 0.43 -0.75 4.62 4.29 1luwA1 TRP 181 HB2 -0.03 0.17 0.09 -0.04 3.23 3.42 1luwA1 TRP 181 HB3 0.10 -0.05 0.06 -0.04 3.23 3.30 1luwA1 TRP 181 HD1 -0.10 0.05 0.14 -0.04 7.22 7.27 1luwA1 TRP 181 HE1 -0.16 -0.07 -0.13 -0.04 10.20 9.80 1luwA1 TRP 181 HE3 0.30 0.01 0.05 -0.04 7.59 7.92 1luwA1 TRP 181 HZ2 -0.28 0.05 -0.04 -0.04 7.44 7.12 1luwA1 TRP 181 HZ3 0.55 -0.03 -0.05 -0.04 7.13 7.56 1luwA1 TRP 181 HH2 -0.36 -0.03 -0.09 -0.04 7.19 6.67 1luwA1 ASN 182 H -0.08 0.44 -0.29 -0.55 8.53 8.05 1luwA1 ASN 182 HA 0.03 -0.03 0.49 -0.75 4.76 4.50 1luwA1 ASN 182 HB2 -1.05 0.13 0.09 -0.04 2.88 2.01 1luwA1 ASN 182 HB3 -0.40 -0.00 0.13 -0.04 2.79 2.47 1luwA1 ASN 182 HD21 0.03 -0.06 0.08 -0.04 7.03 7.04 1luwA1 ASN 182 HD22 -0.24 0.27 0.22 -0.04 7.74 7.94 1luwA1 VAL 183 H -0.12 0.40 -0.43 -0.55 8.24 7.54 1luwA1 VAL 183 HA -0.05 0.29 0.93 -0.75 4.13 4.54 1luwA1 VAL 183 HB -0.10 -0.13 0.23 -0.04 2.12 2.08 1luwA1 VAL 183 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1luwA1 VAL 183 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.77 1luwA1 ILE 184 H -0.07 0.27 -0.03 -0.55 8.25 7.87 1luwA1 ILE 184 HA -0.30 0.25 0.63 -0.75 4.18 4.01 1luwA1 ILE 184 HB -0.54 -0.02 0.11 -0.04 1.89 1.39 1luwA1 ILE 184 HG12 -0.01 0.11 0.20 -0.04 1.49 1.75 1luwA1 ILE 184 HG13 0.01 -0.08 0.03 -0.04 1.21 1.13 1luwA1 ILE 184 HG23 -1.26 -0.03 -0.11 -0.04 0.93 -0.52 1luwA1 ILE 184 HD13 -0.41 -0.02 -0.08 -0.04 0.88 0.34 1luwA1 ASN 185 H -0.26 1.03 0.26 -0.55 8.53 9.02 1luwA1 ASN 185 HA -0.06 0.08 0.69 -0.75 4.76 4.72 1luwA1 ASN 185 HB2 -0.02 0.10 -0.51 -0.04 2.88 2.40 1luwA1 ASN 185 HB3 -0.04 0.12 0.04 -0.04 2.79 2.88 1luwA1 ASN 185 HD21 0.06 -0.09 0.02 -0.04 7.03 6.98 1luwA1 ASN 185 HD22 0.08 0.35 0.03 -0.04 7.74 8.15 1luwA1 TRP 186 H -0.04 0.43 -0.10 -0.55 7.97 7.71 1luwA1 TRP 186 HA 0.08 0.05 0.36 -0.75 4.62 4.34 1luwA1 TRP 186 HB2 0.02 0.11 -0.03 -0.04 3.23 3.29 1luwA1 TRP 186 HB3 0.01 -0.13 -0.02 -0.04 3.23 3.06 1luwA1 TRP 186 HD1 0.05 0.38 -0.16 -0.04 7.22 7.45 1luwA1 TRP 186 HE1 0.27 0.25 -0.21 -0.04 10.20 10.47 1luwA1 TRP 186 HE3 0.06 -0.11 -0.00 -0.04 7.59 7.50 1luwA1 TRP 186 HZ2 0.83 0.05 -0.00 -0.04 7.44 8.28 1luwA1 TRP 186 HZ3 0.09 -0.02 -0.07 -0.04 7.13 7.09 1luwA1 TRP 186 HH2 0.64 -0.01 -0.05 -0.04 7.19 7.73 1luwA1 GLU 187 H 0.15 0.15 -0.37 -0.55 8.60 7.98 1luwA1 GLU 187 HA 0.12 0.03 0.39 -0.75 4.29 4.09 1luwA1 GLU 187 HB2 0.10 0.02 0.05 -0.04 2.09 2.22 1luwA1 GLU 187 HB3 0.07 0.07 -0.00 -0.04 1.99 2.09 1luwA1 GLU 187 HG2 0.06 0.00 -0.05 -0.04 2.34 2.32 1luwA1 GLU 187 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 1luwA1 ASN 188 H 0.06 0.32 -0.19 -0.55 8.53 8.18 1luwA1 ASN 188 HA 0.07 0.06 0.57 -0.75 4.76 4.70 1luwA1 ASN 188 HB2 0.06 -0.01 0.11 -0.04 2.88 2.99 1luwA1 ASN 188 HB3 0.04 0.20 0.18 -0.04 2.79 3.16 1luwA1 ASN 188 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1luwA1 ASN 188 HD22 0.06 -0.03 0.04 -0.04 7.74 7.76 1luwA1 VAL 189 H 0.08 0.38 -0.04 -0.55 8.24 8.10 1luwA1 VAL 189 HA 0.13 0.24 0.46 -0.75 4.13 4.20 1luwA1 VAL 189 HB 0.32 -0.04 0.09 -0.04 2.12 2.45 1luwA1 VAL 189 HG13 0.29 -0.02 -0.21 -0.04 0.97 0.99 1luwA1 VAL 189 HG23 -0.14 0.11 0.01 -0.04 0.95 0.89 1luwA1 THR 190 H 0.20 0.69 -0.15 -0.55 8.28 8.47 1luwA1 THR 190 HA 0.15 -0.06 0.40 -0.75 4.39 4.13 1luwA1 THR 190 HB 0.12 0.16 0.16 -0.04 4.32 4.71 1luwA1 THR 190 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.15 1luwA1 GLU 191 H 0.10 0.43 -0.24 -0.55 8.60 8.34 1luwA1 GLU 191 HA 0.06 -0.04 0.34 -0.75 4.29 3.89 1luwA1 GLU 191 HB2 0.07 0.23 0.20 -0.04 2.09 2.54 1luwA1 GLU 191 HB3 0.05 -0.03 0.01 -0.04 1.99 1.97 1luwA1 GLU 191 HG2 0.05 -0.10 0.07 -0.04 2.34 2.32 1luwA1 GLU 191 HG3 0.07 0.45 0.23 -0.04 2.34 3.05 1luwA1 ARG 192 H 0.10 0.51 -0.26 -0.55 8.46 8.25 1luwA1 ARG 192 HA 0.04 0.01 0.45 -0.75 4.34 4.08 1luwA1 ARG 192 HB2 0.13 0.10 0.24 -0.04 1.90 2.32 1luwA1 ARG 192 HB3 0.09 0.05 0.12 -0.04 1.80 2.01 1luwA1 ARG 192 HG2 0.05 -0.08 0.06 -0.04 1.67 1.66 1luwA1 ARG 192 HG3 0.07 0.09 0.09 -0.04 1.67 1.89 1luwA1 ARG 192 HD2 0.12 0.14 0.07 -0.04 3.22 3.51 1luwA1 ARG 192 HD3 0.10 0.10 0.02 -0.04 3.22 3.40 1luwA1 TYR 193 H 0.20 0.49 -0.16 -0.55 8.29 8.26 1luwA1 TYR 193 HA -0.11 0.04 0.45 -0.75 4.56 4.18 1luwA1 TYR 193 HB2 0.04 -0.00 0.06 -0.04 3.06 3.11 1luwA1 TYR 193 HB3 0.01 0.05 0.25 -0.04 2.98 3.25 1luwA1 TYR 193 HD2 -0.05 0.01 -0.09 -0.04 7.15 6.97 1luwA1 TYR 193 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 1luwA1 MET 194 H 0.14 0.74 0.09 -0.55 8.47 8.89 1luwA1 MET 194 HA -0.19 -0.02 0.32 -0.75 4.52 3.87 1luwA1 MET 194 HB2 0.03 0.11 0.04 -0.04 2.15 2.28 1luwA1 MET 194 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.97 1luwA1 MET 194 HG2 0.16 0.06 0.03 -0.04 2.63 2.84 1luwA1 MET 194 HG3 0.06 -0.04 -0.01 -0.04 2.56 2.53 1luwA1 MET 194 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1luwA1 ALA 195 H -0.05 0.31 -0.69 -0.55 8.40 7.42 1luwA1 ALA 195 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 1luwA1 ALA 195 HB3 -0.02 0.07 0.11 -0.04 1.41 1.52 1luwA1 CYS 196 H -0.18 0.41 -0.03 -0.55 8.50 8.16 1luwA1 CYS 196 HA -0.08 0.23 0.73 -0.75 4.58 4.72 1luwA1 CYS 196 HB2 0.04 -0.07 0.11 -0.04 2.97 3.01 1luwA1 CYS 196 HB3 -0.02 -0.03 0.07 -0.04 2.97 2.95 1luwA1 LYS 197 H -0.41 0.35 -0.35 -0.55 8.42 7.45 1luwA1 LYS 197 HA -0.53 0.03 0.38 -0.75 4.32 3.44 1luwA1 LYS 197 HB2 -1.07 0.11 -0.03 -0.04 1.87 0.85 1luwA1 LYS 197 HB3 -0.39 0.01 -0.02 -0.04 1.79 1.35 1luwA1 LYS 197 HG2 -0.25 0.02 0.15 -0.04 1.46 1.33 1luwA1 LYS 197 HG3 -0.60 -0.01 -0.00 -0.04 1.46 0.81 1luwA1 LYS 197 HD2 -0.32 -0.09 -0.08 -0.04 1.69 1.16 1luwA1 LYS 197 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 1luwA1 LYS 197 HE2 -0.06 0.05 0.01 -0.04 2.99 2.95 1luwA1 LYS 197 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1luwA1 LYS 198 H -0.14 0.28 -1.17 -0.55 8.42 6.84 1luwA1 LYS 198 HA -0.06 0.10 0.33 -0.75 4.32 3.94 1luwA1 LYS 198 HB2 -0.07 0.04 -0.17 -0.04 1.87 1.63 1luwA1 LYS 198 HB3 -0.08 0.14 -0.10 -0.04 1.79 1.72 1luwA1 LYS 198 HG2 -0.04 0.00 0.02 -0.04 1.46 1.41 1luwA1 LYS 198 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 1luwA1 LYS 198 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1luwA1 LYS 198 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 1luwA1 LYS 198 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 1luwA1 LYS 198 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93