============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 5.014 -13.283 7.004 -99.200 -91.000 HIS 11 0.900 9.464 -7.948 5.391 -99.200 -91.000 HIS 22 0.900 8.240 -2.638 12.078 -99.200 -91.000 TYR 32 0.840 14.834 -4.965 0.012 -99.200 -91.000 PHE 33 1.000 13.191 2.684 2.683 -99.200 -91.000 HIS 43 0.900 14.662 14.698 10.537 -99.200 -91.000 TYR 63 0.840 4.216 25.248 -1.152 -99.200 -91.000 PHE 66 1.000 3.736 17.999 -0.139 -99.200 -91.000 PHE 79 1.000 3.806 10.450 12.878 -99.200 -91.000 PHE 80 1.000 10.381 6.875 11.524 -99.200 -91.000 TRP 92 1.040 11.761 0.920 -1.977 -99.200 -91.000 TRP6 92 1.020 11.341 -1.391 -1.986 -99.200 -91.000 PHE 99 1.000 -8.892 8.169 -2.886 -99.200 -91.000 TYR 104 0.840 -4.656 13.470 -9.993 -99.200 -91.000 PHE 117 1.000 -6.642 3.804 2.053 -99.200 -91.000 TYR 121 0.840 -8.195 9.317 14.035 -99.200 -91.000 HIS 124 0.900 -0.686 5.100 14.081 -99.200 -91.000 TRP 125 1.040 1.458 7.633 8.581 -99.200 -91.000 TRP6 125 1.020 2.024 6.150 6.851 -99.200 -91.000 PHE 126 1.000 -4.941 4.494 10.865 -99.200 -91.000 TRP 135 1.040 -9.720 -2.779 -2.617 -99.200 -91.000 TRP6 135 1.020 -11.801 -3.829 -2.337 -99.200 -91.000 PHE 136 1.000 -6.914 -8.334 2.357 -99.200 -91.000 TYR 152 0.840 -16.245 -1.451 6.063 -99.200 -91.000 PHE 156 1.000 -10.728 3.861 5.899 -99.200 -91.000 TYR 165 0.840 -10.581 16.061 1.500 -99.200 -91.000 PHE 168 1.000 -1.089 10.429 2.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2agaA16 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2agaA16 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.62 2agaA16 PRO 2 HA -0.00 0.10 0.46 -0.51 4.44 4.49 2agaA16 PRO 2 HB2 -0.00 -0.24 0.03 -0.04 2.28 2.03 2agaA16 PRO 2 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 2agaA16 PRO 2 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.99 2agaA16 PRO 2 HG3 -0.01 0.14 0.03 -0.04 2.03 2.14 2agaA16 PRO 2 HD2 -0.01 0.13 0.07 -0.04 3.68 3.83 2agaA16 PRO 2 HD3 -0.01 0.07 0.05 -0.04 3.65 3.72 2agaA16 LEU 3 H 0.00 0.02 0.09 -0.55 8.37 7.94 2agaA16 LEU 3 HA 0.00 0.26 0.82 -0.75 4.35 4.67 2agaA16 LEU 3 HB2 0.00 -0.09 0.16 -0.04 1.64 1.67 2agaA16 LEU 3 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2agaA16 LEU 3 HG 0.00 -0.03 -0.03 -0.04 1.64 1.54 2agaA16 LEU 3 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 2agaA16 LEU 3 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 2agaA16 GLY 4 H 0.00 0.13 0.07 -0.55 8.43 8.09 2agaA16 GLY 4 HA2 0.00 0.20 0.86 -0.51 4.01 4.56 2agaA16 GLY 4 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2agaA16 SER 5 H 0.00 0.27 0.03 -0.55 8.46 8.21 2agaA16 SER 5 HA -0.01 0.17 0.49 -0.75 4.49 4.39 2agaA16 SER 5 HB2 -0.04 -0.06 -0.22 -0.04 3.95 3.59 2agaA16 SER 5 HB3 -0.02 0.38 -0.15 -0.04 3.93 4.10 2agaA16 MET 6 H 0.00 0.13 -0.05 -0.55 8.47 8.01 2agaA16 MET 6 HA -0.03 0.09 0.37 -0.75 4.52 4.20 2agaA16 MET 6 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 2agaA16 MET 6 HB3 0.03 0.03 -0.05 -0.04 2.03 2.00 2agaA16 MET 6 HG2 0.04 0.02 0.14 -0.04 2.63 2.78 2agaA16 MET 6 HG3 0.07 0.02 0.05 -0.04 2.56 2.65 2agaA16 MET 6 HE3 0.31 -0.01 0.01 -0.04 2.10 2.37 2agaA16 GLU 7 H -0.00 0.10 -1.18 -0.55 8.60 6.96 2agaA16 GLU 7 HA -0.02 0.10 0.46 -0.75 4.29 4.08 2agaA16 GLU 7 HB2 -0.00 0.26 0.05 -0.04 2.09 2.35 2agaA16 GLU 7 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2agaA16 GLU 7 HG2 0.00 -0.23 -0.14 -0.04 2.34 1.93 2agaA16 GLU 7 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2agaA16 SER 8 H 0.01 0.37 -0.27 -0.55 8.46 8.03 2agaA16 SER 8 HA -0.08 0.23 0.80 -0.75 4.49 4.69 2agaA16 SER 8 HB2 0.03 -0.03 -0.08 -0.04 3.95 3.84 2agaA16 SER 8 HB3 0.13 -0.03 0.15 -0.04 3.93 4.14 2agaA16 ILE 9 H 0.04 0.27 -0.33 -0.55 8.25 7.67 2agaA16 ILE 9 HA 0.12 0.05 0.77 -0.75 4.18 4.37 2agaA16 ILE 9 HB -0.00 0.06 0.10 -0.04 1.89 2.01 2agaA16 ILE 9 HG12 -0.10 -0.08 -0.01 -0.04 1.49 1.26 2agaA16 ILE 9 HG13 -0.04 0.29 -0.21 -0.04 1.21 1.20 2agaA16 ILE 9 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.71 2agaA16 ILE 9 HD13 -0.26 -0.02 -0.15 -0.04 0.88 0.41 2agaA16 PHE 10 H 0.11 0.20 0.14 -0.55 8.34 8.25 2agaA16 PHE 10 HA -0.01 0.02 0.24 -0.75 4.62 4.12 2agaA16 PHE 10 HB2 0.02 -0.11 0.17 -0.04 3.15 3.18 2agaA16 PHE 10 HB3 -0.01 0.46 0.10 -0.04 3.06 3.57 2agaA16 PHE 10 HD2 0.01 -0.17 -0.52 -0.04 7.28 6.56 2agaA16 PHE 10 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 2agaA16 PHE 10 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.18 2agaA16 HIS 11 H 0.13 0.20 0.04 -0.55 8.41 8.23 2agaA16 HIS 11 HA -0.35 0.15 1.00 -0.75 4.63 4.68 2agaA16 HIS 11 HB2 -0.08 -0.07 -0.05 -0.04 3.26 3.02 2agaA16 HIS 11 HB3 -0.02 -0.06 -0.12 -0.04 3.20 2.95 2agaA16 HIS 11 HD2 -0.09 -0.12 -0.94 -0.04 6.97 5.78 2agaA16 HIS 11 HE1 -0.06 -0.25 0.13 -0.04 7.75 7.53 2agaA16 GLU 12 H -0.65 0.12 0.12 -0.55 8.60 7.65 2agaA16 GLU 12 HA -0.40 0.07 0.32 -0.75 4.29 3.53 2agaA16 GLU 12 HB2 -0.10 0.04 0.07 -0.04 2.09 2.06 2agaA16 GLU 12 HB3 -0.22 -0.03 0.13 -0.04 1.99 1.83 2agaA16 GLU 12 HG2 -0.36 0.01 0.10 -0.04 2.34 2.04 2agaA16 GLU 12 HG3 -0.75 0.06 0.19 -0.04 2.34 1.80 2agaA16 LYS 13 H 0.01 0.06 0.04 -0.55 8.42 7.98 2agaA16 LYS 13 HA 0.12 0.05 0.35 -0.75 4.32 4.08 2agaA16 LYS 13 HB2 0.50 0.02 0.23 -0.04 1.87 2.57 2agaA16 LYS 13 HB3 0.15 -0.04 0.19 -0.04 1.79 2.04 2agaA16 LYS 13 HG2 0.10 0.03 0.07 -0.04 1.46 1.62 2agaA16 LYS 13 HG3 0.10 -0.02 0.10 -0.04 1.46 1.60 2agaA16 LYS 13 HD2 0.14 0.00 0.12 -0.04 1.69 1.92 2agaA16 LYS 13 HD3 0.11 0.01 0.06 -0.04 1.68 1.82 2agaA16 LYS 13 HE2 0.14 -0.04 0.10 -0.04 2.99 3.14 2agaA16 LYS 13 HE3 0.26 0.05 0.08 -0.04 2.99 3.34 2agaA16 GLN 14 H -0.10 0.08 0.06 -0.55 8.47 7.97 2agaA16 GLN 14 HA 0.05 0.30 0.96 -0.75 4.36 4.92 2agaA16 GLN 14 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 2agaA16 GLN 14 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 2agaA16 GLN 14 HG2 -0.06 -0.03 -0.44 -0.04 2.40 1.83 2agaA16 GLN 14 HG3 -0.03 -0.00 -0.09 -0.04 2.39 2.23 2agaA16 GLN 14 HE21 -0.23 -0.02 -0.27 -0.04 6.97 6.41 2agaA16 GLN 14 HE22 -0.47 0.01 -0.08 -0.04 7.69 7.11 2agaA16 GLU 15 H 0.02 -0.02 0.18 -0.55 8.60 8.24 2agaA16 GLU 15 HA -0.05 0.21 0.94 -0.75 4.29 4.64 2agaA16 GLU 15 HB2 0.10 0.04 0.04 -0.04 2.09 2.23 2agaA16 GLU 15 HB3 0.26 -0.05 -0.02 -0.04 1.99 2.15 2agaA16 GLU 15 HG2 0.03 -0.15 0.14 -0.04 2.34 2.31 2agaA16 GLU 15 HG3 0.08 0.05 0.00 -0.04 2.34 2.42 2agaA16 GLY 16 H -0.02 -0.08 0.16 -0.55 8.43 7.94 2agaA16 GLY 16 HA2 -0.15 0.07 0.33 -0.51 4.01 3.75 2agaA16 GLY 16 HA3 -0.15 -0.04 0.30 -0.51 4.01 3.61 2agaA16 SER 17 H -0.93 0.11 0.09 -0.55 8.46 7.18 2agaA16 SER 17 HA -0.61 0.00 0.44 -0.75 4.49 3.57 2agaA16 SER 17 HB2 -0.22 0.11 -0.44 -0.04 3.95 3.36 2agaA16 SER 17 HB3 -0.15 -0.01 -0.02 -0.04 3.93 3.71 2agaA16 LEU 18 H 0.17 0.17 0.10 -0.55 8.37 8.27 2agaA16 LEU 18 HA 0.02 0.16 0.51 -0.75 4.35 4.29 2agaA16 LEU 18 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 2agaA16 LEU 18 HB3 0.14 0.22 -0.14 -0.04 1.64 1.81 2agaA16 LEU 18 HG 0.32 -0.36 0.08 -0.04 1.64 1.63 2agaA16 LEU 18 HD13 0.12 0.03 -0.24 -0.04 0.93 0.79 2agaA16 LEU 18 HD23 0.24 0.01 -0.06 -0.04 0.89 1.04 2agaA16 CYS 19 H 0.28 0.04 0.17 -0.55 8.50 8.44 2agaA16 CYS 19 HA 0.07 0.52 1.00 -0.75 4.58 5.41 2agaA16 CYS 19 HB2 0.35 -0.15 0.11 -0.04 2.97 3.23 2agaA16 CYS 19 HB3 0.09 0.09 -0.23 -0.04 2.97 2.87 2agaA16 ALA 20 H 0.06 0.16 0.22 -0.55 8.40 8.28 2agaA16 ALA 20 HA -0.32 0.17 0.44 -0.75 4.34 3.88 2agaA16 ALA 20 HB3 -0.92 0.06 0.07 -0.04 1.41 0.58 2agaA16 GLN 21 H 0.11 0.00 -0.42 -0.55 8.47 7.62 2agaA16 GLN 21 HA -0.08 0.10 0.24 -0.75 4.36 3.86 2agaA16 GLN 21 HB2 -0.09 -0.04 -0.02 -0.04 2.15 1.96 2agaA16 GLN 21 HB3 -0.15 -0.01 -0.14 -0.04 2.02 1.68 2agaA16 GLN 21 HG2 -0.22 0.02 -0.10 -0.04 2.40 2.06 2agaA16 GLN 21 HG3 -0.28 0.11 -0.17 -0.04 2.39 2.02 2agaA16 GLN 21 HE21 -0.03 0.09 -0.63 -0.04 6.97 6.35 2agaA16 GLN 21 HE22 -0.03 0.46 -0.77 -0.04 7.69 7.31 2agaA16 HIS 22 H 0.00 0.25 -0.31 -0.55 8.41 7.81 2agaA16 HIS 22 HA -0.04 0.07 0.27 -0.75 4.63 4.18 2agaA16 HIS 22 HB2 -0.03 0.07 0.11 -0.04 3.26 3.37 2agaA16 HIS 22 HB3 -0.03 0.27 -0.07 -0.04 3.20 3.33 2agaA16 HIS 22 HD2 0.01 -0.32 0.09 -0.04 6.97 6.71 2agaA16 HIS 22 HE1 -0.02 0.02 -0.15 -0.04 7.75 7.55 2agaA16 CYS 23 H -0.00 0.22 -0.29 -0.55 8.50 7.88 2agaA16 CYS 23 HA 0.00 0.08 0.37 -0.75 4.58 4.27 2agaA16 CYS 23 HB2 -0.13 -0.06 0.17 -0.04 2.97 2.91 2agaA16 CYS 23 HB3 -0.09 0.01 -0.02 -0.04 2.97 2.82 2agaA16 LEU 24 H -0.04 0.42 -0.14 -0.55 8.37 8.06 2agaA16 LEU 24 HA -0.07 0.07 0.38 -0.75 4.35 3.98 2agaA16 LEU 24 HB2 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2agaA16 LEU 24 HB3 -0.11 -0.01 0.10 -0.04 1.64 1.58 2agaA16 LEU 24 HG -0.26 0.05 -0.29 -0.04 1.64 1.10 2agaA16 LEU 24 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 2agaA16 LEU 24 HD23 -0.42 -0.03 -0.12 -0.04 0.89 0.28 2agaA16 ASN 25 H -0.05 0.87 -0.08 -0.55 8.53 8.72 2agaA16 ASN 25 HA -0.02 0.05 0.23 -0.75 4.76 4.27 2agaA16 ASN 25 HB2 -0.04 0.03 0.07 -0.04 2.88 2.90 2agaA16 ASN 25 HB3 -0.00 0.09 -0.15 -0.04 2.79 2.68 2agaA16 ASN 25 HD21 -0.01 0.11 -0.13 -0.04 7.03 6.96 2agaA16 ASN 25 HD22 -0.16 -0.08 -0.26 -0.04 7.74 7.20 2agaA16 ASN 26 H 0.05 0.52 -0.25 -0.55 8.53 8.30 2agaA16 ASN 26 HA 0.12 0.02 0.35 -0.75 4.76 4.49 2agaA16 ASN 26 HB2 0.02 0.08 -0.00 -0.04 2.88 2.94 2agaA16 ASN 26 HB3 0.03 -0.06 -0.15 -0.04 2.79 2.57 2agaA16 ASN 26 HD21 0.09 -0.05 -0.09 -0.04 7.03 6.94 2agaA16 ASN 26 HD22 0.10 0.02 -0.01 -0.04 7.74 7.80 2agaA16 LEU 27 H -0.05 0.24 -0.56 -0.55 8.37 7.45 2agaA16 LEU 27 HA -0.06 0.02 0.44 -0.75 4.35 4.00 2agaA16 LEU 27 HB2 -0.04 0.10 0.04 -0.04 1.64 1.70 2agaA16 LEU 27 HB3 -0.11 0.03 0.14 -0.04 1.64 1.65 2agaA16 LEU 27 HG -0.02 -0.06 -0.10 -0.04 1.64 1.43 2agaA16 LEU 27 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2agaA16 LEU 27 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 2agaA16 LEU 28 H -0.22 0.76 -0.03 -0.55 8.37 8.33 2agaA16 LEU 28 HA -0.24 0.13 0.57 -0.75 4.35 4.06 2agaA16 LEU 28 HB2 -0.68 0.07 0.02 -0.04 1.64 1.00 2agaA16 LEU 28 HB3 -1.96 -0.04 0.13 -0.04 1.64 -0.27 2agaA16 LEU 28 HG -0.52 0.19 0.02 -0.04 1.64 1.29 2agaA16 LEU 28 HD13 -1.54 -0.03 -0.11 -0.04 0.93 -0.80 2agaA16 LEU 28 HD23 -0.49 0.00 -0.12 -0.04 0.89 0.25 2agaA16 GLN 29 H -0.14 0.12 -0.77 -0.55 8.47 7.14 2agaA16 GLN 29 HA -0.34 -0.06 0.40 -0.75 4.36 3.60 2agaA16 GLN 29 HB2 -0.14 -0.08 0.01 -0.04 2.15 1.90 2agaA16 GLN 29 HB3 -0.05 0.41 -0.01 -0.04 2.02 2.33 2agaA16 GLN 29 HG2 -0.08 0.11 0.05 -0.04 2.40 2.44 2agaA16 GLN 29 HG3 -0.27 -0.09 -0.28 -0.04 2.39 1.71 2agaA16 GLN 29 HE21 -0.43 0.21 0.28 -0.04 6.97 6.99 2agaA16 GLN 29 HE22 -0.34 -0.05 0.25 -0.04 7.69 7.51 2agaA16 GLY 30 H 0.04 0.94 -0.03 -0.55 8.43 8.83 2agaA16 GLY 30 HA2 -0.35 -0.08 0.45 -0.51 4.01 3.52 2agaA16 GLY 30 HA3 -0.61 0.06 0.28 -0.51 4.01 3.24 2agaA16 GLU 31 H -0.24 0.10 0.17 -0.55 8.60 8.08 2agaA16 GLU 31 HA 0.04 0.12 0.59 -0.75 4.29 4.28 2agaA16 GLU 31 HB2 0.16 0.05 0.13 -0.04 2.09 2.39 2agaA16 GLU 31 HB3 0.14 -0.02 0.26 -0.04 1.99 2.33 2agaA16 GLU 31 HG2 0.06 -0.01 -0.12 -0.04 2.34 2.23 2agaA16 GLU 31 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 2agaA16 TYR 32 H 0.01 0.43 -0.02 -0.55 8.29 8.16 2agaA16 TYR 32 HA 0.02 0.17 0.80 -0.75 4.56 4.80 2agaA16 TYR 32 HB2 0.06 0.05 0.09 -0.04 3.06 3.22 2agaA16 TYR 32 HB3 -0.12 -0.00 0.09 -0.04 2.98 2.91 2agaA16 TYR 32 HD2 -0.07 0.19 -0.34 -0.04 7.15 6.90 2agaA16 TYR 32 HE2 0.02 0.05 -0.03 -0.04 6.85 6.85 2agaA16 PHE 33 H 0.17 0.28 -0.09 -0.55 8.34 8.14 2agaA16 PHE 33 HA 0.07 0.10 0.53 -0.75 4.62 4.57 2agaA16 PHE 33 HB2 0.04 -0.01 -0.22 -0.04 3.15 2.92 2agaA16 PHE 33 HB3 -0.04 -0.05 -0.14 -0.04 3.06 2.79 2agaA16 PHE 33 HD2 0.04 -0.10 -0.05 -0.04 7.28 7.13 2agaA16 PHE 33 HE2 0.12 0.02 -0.05 -0.04 7.38 7.43 2agaA16 PHE 33 HZ 0.25 0.02 -0.00 -0.04 7.32 7.55 2agaA16 SER 34 H 0.22 0.14 0.11 -0.55 8.46 8.38 2agaA16 SER 34 HA 0.00 0.31 0.85 -0.75 4.49 4.90 2agaA16 SER 34 HB2 0.05 0.06 -0.09 -0.04 3.95 3.93 2agaA16 SER 34 HB3 0.02 -0.25 0.03 -0.04 3.93 3.69 2agaA16 PRO 35 HA -0.18 0.09 0.55 -0.51 4.44 4.39 2agaA16 PRO 35 HB2 0.28 0.10 -0.01 -0.04 2.28 2.61 2agaA16 PRO 35 HB3 0.24 0.02 0.05 -0.04 2.02 2.30 2agaA16 PRO 35 HG2 0.07 0.08 0.12 -0.04 2.03 2.26 2agaA16 PRO 35 HG3 0.06 0.13 0.07 -0.04 2.03 2.25 2agaA16 PRO 35 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 2agaA16 PRO 35 HD3 -0.00 0.24 0.20 -0.04 3.65 4.04 2agaA16 VAL 36 H 0.04 0.24 0.07 -0.55 8.24 8.05 2agaA16 VAL 36 HA 0.08 0.12 0.40 -0.75 4.13 3.96 2agaA16 VAL 36 HB 0.02 0.01 0.05 -0.04 2.12 2.15 2agaA16 VAL 36 HG13 0.00 0.03 -0.01 -0.04 0.97 0.95 2agaA16 VAL 36 HG23 0.05 0.03 0.06 -0.04 0.95 1.05 2agaA16 GLU 37 H -0.04 0.02 -0.55 -0.55 8.60 7.48 2agaA16 GLU 37 HA -0.02 0.12 0.33 -0.75 4.29 3.97 2agaA16 GLU 37 HB2 0.07 0.08 0.02 -0.04 2.09 2.23 2agaA16 GLU 37 HB3 0.17 0.13 0.01 -0.04 1.99 2.26 2agaA16 GLU 37 HG2 0.04 0.07 -0.04 -0.04 2.34 2.37 2agaA16 GLU 37 HG3 0.04 -0.15 -0.04 -0.04 2.34 2.16 2agaA16 LEU 38 H -0.46 0.32 -0.31 -0.55 8.37 7.38 2agaA16 LEU 38 HA -0.36 0.06 0.44 -0.75 4.35 3.74 2agaA16 LEU 38 HB2 -2.42 0.21 0.20 -0.04 1.64 -0.41 2agaA16 LEU 38 HB3 -1.10 -0.09 0.06 -0.04 1.64 0.47 2agaA16 LEU 38 HG -0.62 0.23 0.09 -0.04 1.64 1.29 2agaA16 LEU 38 HD13 -0.30 -0.03 -0.04 -0.04 0.93 0.52 2agaA16 LEU 38 HD23 -0.51 -0.01 -0.09 -0.04 0.89 0.24 2agaA16 SER 39 H -0.21 0.33 -0.29 -0.55 8.46 7.75 2agaA16 SER 39 HA 0.06 0.03 0.45 -0.75 4.49 4.28 2agaA16 SER 39 HB2 -0.11 0.02 0.08 -0.04 3.95 3.89 2agaA16 SER 39 HB3 0.24 -0.04 0.13 -0.04 3.93 4.23 2agaA16 SER 40 H -0.14 0.51 -0.05 -0.55 8.46 8.23 2agaA16 SER 40 HA -0.19 0.07 0.47 -0.75 4.49 4.09 2agaA16 SER 40 HB2 -0.02 0.02 -0.03 -0.04 3.95 3.88 2agaA16 SER 40 HB3 -0.05 -0.00 0.07 -0.04 3.93 3.91 2agaA16 ILE 41 H -0.08 0.55 -0.18 -0.55 8.25 7.99 2agaA16 ILE 41 HA 0.02 0.09 0.50 -0.75 4.18 4.03 2agaA16 ILE 41 HB -0.05 0.27 0.15 -0.04 1.89 2.23 2agaA16 ILE 41 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 2agaA16 ILE 41 HG13 0.09 0.02 -0.02 -0.04 1.21 1.26 2agaA16 ILE 41 HG23 -0.10 0.02 -0.00 -0.04 0.93 0.80 2agaA16 ILE 41 HD13 0.06 0.03 -0.07 -0.04 0.88 0.85 2agaA16 ALA 42 H -0.02 0.93 0.07 -0.55 8.40 8.82 2agaA16 ALA 42 HA 0.05 -0.04 0.39 -0.75 4.34 3.98 2agaA16 ALA 42 HB3 0.14 0.08 0.18 -0.04 1.41 1.77 2agaA16 HIS 43 H 0.19 0.57 -0.24 -0.55 8.41 8.39 2agaA16 HIS 43 HA 0.02 0.01 0.41 -0.75 4.63 4.32 2agaA16 HIS 43 HB2 0.02 0.07 0.16 -0.04 3.26 3.48 2agaA16 HIS 43 HB3 0.02 -0.03 0.04 -0.04 3.20 3.18 2agaA16 HIS 43 HD2 0.03 -0.21 0.01 -0.04 6.97 6.76 2agaA16 HIS 43 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2agaA16 GLN 44 H 0.10 0.56 -0.20 -0.55 8.47 8.38 2agaA16 GLN 44 HA 0.06 0.03 0.52 -0.75 4.36 4.22 2agaA16 GLN 44 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 2agaA16 GLN 44 HB3 0.05 0.19 0.20 -0.04 2.02 2.43 2agaA16 GLN 44 HG2 0.04 -0.05 0.09 -0.04 2.40 2.43 2agaA16 GLN 44 HG3 0.04 0.25 0.06 -0.04 2.39 2.70 2agaA16 GLN 44 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2agaA16 GLN 44 HE22 0.04 0.00 -0.02 -0.04 7.69 7.66 2agaA16 LEU 45 H 0.06 1.04 -0.04 -0.55 8.37 8.88 2agaA16 LEU 45 HA 0.03 0.02 0.50 -0.75 4.35 4.15 2agaA16 LEU 45 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 2agaA16 LEU 45 HB3 0.04 0.18 0.05 -0.04 1.64 1.86 2agaA16 LEU 45 HG 0.03 0.06 -0.29 -0.04 1.64 1.40 2agaA16 LEU 45 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 2agaA16 LEU 45 HD23 0.05 -0.01 -0.31 -0.04 0.89 0.57 2agaA16 ASP 46 H 0.06 1.11 0.07 -0.55 8.40 9.10 2agaA16 ASP 46 HA 0.07 -0.00 0.40 -0.75 4.63 4.35 2agaA16 ASP 46 HB2 0.05 0.22 0.25 -0.04 2.71 3.19 2agaA16 ASP 46 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 2agaA16 GLU 47 H 0.04 0.54 -0.21 -0.55 8.60 8.42 2agaA16 GLU 47 HA 0.03 0.05 0.53 -0.75 4.29 4.14 2agaA16 GLU 47 HB2 0.03 0.21 0.19 -0.04 2.09 2.49 2agaA16 GLU 47 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 2agaA16 GLU 47 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 2agaA16 GLU 47 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2agaA16 GLU 48 H 0.03 0.92 0.01 -0.55 8.60 9.01 2agaA16 GLU 48 HA 0.01 -0.01 0.45 -0.75 4.29 3.99 2agaA16 GLU 48 HB2 0.02 -0.01 0.19 -0.04 2.09 2.25 2agaA16 GLU 48 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 2agaA16 GLU 48 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 2agaA16 GLU 48 HG3 0.00 -0.09 0.01 -0.04 2.34 2.22 2agaA16 GLU 49 H -0.00 0.99 -0.03 -0.55 8.60 9.00 2agaA16 GLU 49 HA -0.08 -0.00 0.45 -0.75 4.29 3.90 2agaA16 GLU 49 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.08 2agaA16 GLU 49 HB3 -0.04 0.06 0.15 -0.04 1.99 2.12 2agaA16 GLU 49 HG2 -0.58 -0.01 -0.20 -0.04 2.34 1.51 2agaA16 GLU 49 HG3 -0.40 -0.06 0.03 -0.04 2.34 1.88 2agaA16 ARG 50 H 0.01 0.54 -0.25 -0.55 8.46 8.21 2agaA16 ARG 50 HA 0.06 -0.02 0.39 -0.75 4.34 4.02 2agaA16 ARG 50 HB2 0.07 -0.03 0.18 -0.04 1.90 2.08 2agaA16 ARG 50 HB3 0.04 0.13 0.32 -0.04 1.80 2.25 2agaA16 ARG 50 HG2 0.05 0.01 -0.21 -0.04 1.67 1.49 2agaA16 ARG 50 HG3 0.11 -0.08 -0.06 -0.04 1.67 1.60 2agaA16 ARG 50 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.22 2agaA16 ARG 50 HD3 0.07 -0.02 0.02 -0.04 3.22 3.26 2agaA16 MET 51 H 0.02 0.71 -0.14 -0.55 8.47 8.52 2agaA16 MET 51 HA 0.02 0.02 0.50 -0.75 4.52 4.30 2agaA16 MET 51 HB2 0.01 -0.06 0.06 -0.04 2.15 2.11 2agaA16 MET 51 HB3 0.02 0.04 0.13 -0.04 2.03 2.17 2agaA16 MET 51 HG2 0.01 0.12 0.38 -0.04 2.63 3.09 2agaA16 MET 51 HG3 0.00 0.03 -0.06 -0.04 2.56 2.49 2agaA16 MET 51 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 2agaA16 ARG 52 H -0.01 0.80 -0.08 -0.55 8.46 8.62 2agaA16 ARG 52 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 2agaA16 ARG 52 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.92 2agaA16 ARG 52 HB3 -0.04 0.08 0.31 -0.04 1.80 2.11 2agaA16 ARG 52 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.52 2agaA16 ARG 52 HG3 -0.05 0.01 -0.33 -0.04 1.67 1.25 2agaA16 ARG 52 HD2 -0.02 -0.07 -0.15 -0.04 3.22 2.95 2agaA16 ARG 52 HD3 -0.01 -0.02 0.11 -0.04 3.22 3.25 2agaA16 MET 53 H -0.03 0.77 -0.10 -0.55 8.47 8.56 2agaA16 MET 53 HA -0.01 -0.02 0.44 -0.75 4.52 4.18 2agaA16 MET 53 HB2 0.19 0.06 0.05 -0.04 2.15 2.40 2agaA16 MET 53 HB3 0.12 -0.12 -0.03 -0.04 2.03 1.96 2agaA16 MET 53 HG2 -0.13 -0.11 0.08 -0.04 2.63 2.44 2agaA16 MET 53 HG3 -0.24 0.15 0.01 -0.04 2.56 2.45 2agaA16 MET 53 HE3 -0.08 0.01 -0.13 -0.04 2.10 1.87 2agaA16 ALA 54 H 0.06 0.65 -0.05 -0.55 8.40 8.52 2agaA16 ALA 54 HA -0.16 -0.01 0.32 -0.75 4.34 3.73 2agaA16 ALA 54 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 2agaA16 GLU 55 H -0.01 0.85 -0.10 -0.55 8.60 8.79 2agaA16 GLU 55 HA -0.02 0.03 0.51 -0.75 4.29 4.05 2agaA16 GLU 55 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2agaA16 GLU 55 HB3 -0.01 -0.09 0.03 -0.04 1.99 1.88 2agaA16 GLU 55 HG2 -0.01 -0.13 0.10 -0.04 2.34 2.26 2agaA16 GLU 55 HG3 -0.00 -0.12 0.05 -0.04 2.34 2.23 2agaA16 GLY 56 H -0.01 0.61 0.03 -0.55 8.43 8.51 2agaA16 GLY 56 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.84 2agaA16 GLY 56 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 2agaA16 GLY 57 H -0.04 0.24 -1.31 -0.55 8.43 6.78 2agaA16 GLY 57 HA2 -0.05 0.11 0.33 -0.51 4.01 3.89 2agaA16 GLY 57 HA3 -0.03 0.07 0.81 -0.51 4.01 4.35 2agaA16 VAL 58 H -0.01 0.18 -0.38 -0.55 8.24 7.48 2agaA16 VAL 58 HA 0.02 0.03 0.23 -0.75 4.13 3.66 2agaA16 VAL 58 HB 0.05 -0.06 -0.10 -0.04 2.12 1.97 2agaA16 VAL 58 HG13 -0.27 -0.02 -0.42 -0.04 0.97 0.22 2agaA16 VAL 58 HG23 0.27 -0.05 -0.06 -0.04 0.95 1.07 2agaA16 THR 59 H -0.02 0.10 -1.07 -0.55 8.28 6.74 2agaA16 THR 59 HA -0.02 0.11 0.25 -0.75 4.39 3.98 2agaA16 THR 59 HB 0.00 0.09 0.03 -0.04 4.32 4.40 2agaA16 THR 59 HG23 0.02 -0.09 -0.39 -0.04 1.22 0.72 2agaA16 SER 60 H -0.05 0.29 -1.02 -0.55 8.46 7.14 2agaA16 SER 60 HA -0.05 0.02 0.35 -0.75 4.49 4.06 2agaA16 SER 60 HB2 -0.03 0.00 -0.23 -0.04 3.95 3.65 2agaA16 SER 60 HB3 0.01 0.09 0.20 -0.04 3.93 4.19 2agaA16 GLU 61 H 0.02 1.26 0.27 -0.55 8.60 9.61 2agaA16 GLU 61 HA 0.05 0.02 0.42 -0.75 4.29 4.02 2agaA16 GLU 61 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2agaA16 GLU 61 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2agaA16 GLU 61 HG2 0.01 0.17 0.25 -0.04 2.34 2.73 2agaA16 GLU 61 HG3 0.00 -0.01 0.10 -0.04 2.34 2.40 2agaA16 ASP 62 H 0.06 0.33 -0.27 -0.55 8.40 7.98 2agaA16 ASP 62 HA 0.08 0.03 0.31 -0.75 4.63 4.30 2agaA16 ASP 62 HB2 0.06 0.15 -0.07 -0.04 2.71 2.82 2agaA16 ASP 62 HB3 0.09 -0.02 -0.10 -0.04 2.70 2.63 2agaA16 TYR 63 H 0.23 0.33 -0.55 -0.55 8.29 7.74 2agaA16 TYR 63 HA 0.14 -0.01 0.42 -0.75 4.56 4.35 2agaA16 TYR 63 HB2 0.04 -0.01 0.18 -0.04 3.06 3.23 2agaA16 TYR 63 HB3 0.05 0.05 0.12 -0.04 2.98 3.16 2agaA16 TYR 63 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 2agaA16 TYR 63 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2agaA16 ARG 64 H 0.17 0.49 0.03 -0.55 8.46 8.60 2agaA16 ARG 64 HA 0.04 0.04 0.40 -0.75 4.34 4.07 2agaA16 ARG 64 HB2 0.05 0.06 0.06 -0.04 1.90 2.03 2agaA16 ARG 64 HB3 0.03 -0.02 0.07 -0.04 1.80 1.85 2agaA16 ARG 64 HG2 0.10 0.13 0.04 -0.04 1.67 1.90 2agaA16 ARG 64 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 2agaA16 ARG 64 HD2 0.08 0.02 -0.02 -0.04 3.22 3.25 2agaA16 ARG 64 HD3 0.22 -0.13 -0.12 -0.04 3.22 3.15 2agaA16 THR 65 H 0.09 0.43 -0.37 -0.55 8.28 7.88 2agaA16 THR 65 HA 0.02 0.03 0.49 -0.75 4.39 4.17 2agaA16 THR 65 HB 0.08 0.05 0.18 -0.04 4.32 4.58 2agaA16 THR 65 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.12 2agaA16 PHE 66 H 0.22 0.70 0.05 -0.55 8.34 8.76 2agaA16 PHE 66 HA -0.00 0.01 0.61 -0.75 4.62 4.49 2agaA16 PHE 66 HB2 0.02 -0.06 0.11 -0.04 3.15 3.18 2agaA16 PHE 66 HB3 0.00 0.22 0.23 -0.04 3.06 3.48 2agaA16 PHE 66 HD2 -0.07 0.03 -0.01 -0.04 7.28 7.19 2agaA16 PHE 66 HE2 -0.07 -0.04 -0.08 -0.04 7.38 7.16 2agaA16 PHE 66 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.12 2agaA16 LEU 67 H 0.09 0.88 0.10 -0.55 8.37 8.90 2agaA16 LEU 67 HA -0.40 -0.06 0.32 -0.75 4.35 3.46 2agaA16 LEU 67 HB2 -0.07 0.02 0.17 -0.04 1.64 1.72 2agaA16 LEU 67 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.42 2agaA16 LEU 67 HG -0.32 -0.01 0.11 -0.04 1.64 1.38 2agaA16 LEU 67 HD13 -0.12 -0.09 -0.26 -0.04 0.93 0.42 2agaA16 LEU 67 HD23 -0.24 -0.03 0.01 -0.04 0.89 0.59 2agaA16 GLN 68 H -0.14 0.14 -1.10 -0.55 8.47 6.83 2agaA16 GLN 68 HA -0.09 -0.00 0.27 -0.75 4.36 3.78 2agaA16 GLN 68 HB2 -0.14 0.02 0.05 -0.04 2.15 2.04 2agaA16 GLN 68 HB3 -0.10 -0.14 0.07 -0.04 2.02 1.81 2agaA16 GLN 68 HG2 -0.04 0.27 0.04 -0.04 2.40 2.63 2agaA16 GLN 68 HG3 -0.03 -0.14 0.12 -0.04 2.39 2.29 2agaA16 GLN 68 HE21 0.09 -0.01 0.02 -0.04 6.97 7.03 2agaA16 GLN 68 HE22 0.14 -0.10 0.04 -0.04 7.69 7.73 2agaA16 GLN 69 H -0.47 1.04 -0.36 -0.55 8.47 8.14 2agaA16 GLN 69 HA -0.16 -0.04 0.45 -0.75 4.36 3.84 2agaA16 GLN 69 HB2 -0.63 -0.03 -0.11 -0.04 2.15 1.34 2agaA16 GLN 69 HB3 0.00 -0.15 0.05 -0.04 2.02 1.89 2agaA16 GLN 69 HG2 -0.28 -0.01 0.10 -0.04 2.40 2.17 2agaA16 GLN 69 HG3 -0.86 -0.04 0.06 -0.04 2.39 1.52 2agaA16 GLN 69 HE21 0.11 0.05 0.12 -0.04 6.97 7.20 2agaA16 GLN 69 HE22 0.21 -0.08 -0.00 -0.04 7.69 7.78 2agaA16 PRO 70 HA -0.02 0.14 0.58 -0.51 4.44 4.62 2agaA16 PRO 70 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 2agaA16 PRO 70 HB3 0.05 0.13 0.08 -0.04 2.02 2.24 2agaA16 PRO 70 HG2 -0.08 -0.23 0.12 -0.04 2.03 1.80 2agaA16 PRO 70 HG3 0.18 0.06 0.05 -0.04 2.03 2.27 2agaA16 PRO 70 HD2 0.14 -0.04 0.17 -0.04 3.68 3.90 2agaA16 PRO 70 HD3 0.28 0.14 0.18 -0.04 3.65 4.21 2agaA16 SER 71 H -0.01 0.15 0.13 -0.55 8.46 8.18 2agaA16 SER 71 HA 0.00 0.18 0.82 -0.75 4.49 4.74 2agaA16 SER 71 HB2 -0.04 0.20 0.09 -0.04 3.95 4.16 2agaA16 SER 71 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 2agaA16 GLY 72 H 0.02 0.16 0.15 -0.55 8.43 8.21 2agaA16 GLY 72 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2agaA16 GLY 72 HA3 0.05 0.17 0.55 -0.51 4.01 4.27 2agaA16 ASN 73 H 0.02 0.03 -0.15 -0.55 8.53 7.88 2agaA16 ASN 73 HA 0.01 -0.00 0.34 -0.75 4.76 4.35 2agaA16 ASN 73 HB2 -0.04 0.16 -0.30 -0.04 2.88 2.66 2agaA16 ASN 73 HB3 -0.08 0.03 0.11 -0.04 2.79 2.81 2agaA16 ASN 73 HD21 -0.09 0.05 -0.04 -0.04 7.03 6.90 2agaA16 ASN 73 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 2agaA16 MET 74 H -0.02 0.80 0.49 -0.55 8.47 9.19 2agaA16 MET 74 HA -0.17 0.01 0.20 -0.75 4.52 3.81 2agaA16 MET 74 HB2 -0.15 -0.08 0.27 -0.04 2.15 2.15 2agaA16 MET 74 HB3 0.01 0.15 0.28 -0.04 2.03 2.44 2agaA16 MET 74 HG2 0.09 -0.09 -0.38 -0.04 2.63 2.21 2agaA16 MET 74 HG3 0.08 0.10 -0.24 -0.04 2.56 2.46 2agaA16 MET 74 HE3 0.19 -0.01 0.07 -0.04 2.10 2.31 2agaA16 ASP 75 H -0.67 0.15 0.17 -0.55 8.40 7.50 2agaA16 ASP 75 HA -0.06 0.30 0.98 -0.75 4.63 5.10 2agaA16 ASP 75 HB2 -0.25 0.07 0.08 -0.04 2.71 2.57 2agaA16 ASP 75 HB3 0.05 -0.28 0.21 -0.04 2.70 2.63 2agaA16 ASP 76 H -0.05 0.16 0.17 -0.55 8.40 8.14 2agaA16 ASP 76 HA -0.18 0.15 0.79 -0.75 4.63 4.63 2agaA16 ASP 76 HB2 -0.02 0.06 -0.17 -0.04 2.71 2.53 2agaA16 ASP 76 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 2agaA16 SER 77 H -0.05 0.07 0.12 -0.55 8.46 8.06 2agaA16 SER 77 HA -0.03 0.30 0.94 -0.75 4.49 4.95 2agaA16 SER 77 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 2agaA16 SER 77 HB3 0.03 -0.02 0.04 -0.04 3.93 3.95 2agaA16 GLY 78 H -0.15 -0.10 -0.15 -0.55 8.43 7.49 2agaA16 GLY 78 HA2 -0.12 -0.03 0.17 -0.51 4.01 3.51 2agaA16 GLY 78 HA3 -0.05 0.31 0.85 -0.51 4.01 4.61 2agaA16 PHE 79 H -0.30 0.07 0.04 -0.55 8.34 7.59 2agaA16 PHE 79 HA -0.11 -0.00 0.68 -0.75 4.62 4.44 2agaA16 PHE 79 HB2 -0.09 0.16 0.04 -0.04 3.15 3.21 2agaA16 PHE 79 HB3 -0.10 -0.10 -0.26 -0.04 3.06 2.56 2agaA16 PHE 79 HD2 0.15 -0.10 -0.02 -0.04 7.28 7.28 2agaA16 PHE 79 HE2 0.25 0.07 -0.16 -0.04 7.38 7.50 2agaA16 PHE 79 HZ 0.12 0.09 -0.17 -0.04 7.32 7.33 2agaA16 PHE 80 H 0.45 0.07 0.21 -0.55 8.34 8.52 2agaA16 PHE 80 HA -0.34 0.24 1.02 -0.75 4.62 4.78 2agaA16 PHE 80 HB2 0.14 -0.13 0.07 -0.04 3.15 3.19 2agaA16 PHE 80 HB3 0.01 0.11 0.06 -0.04 3.06 3.21 2agaA16 PHE 80 HD2 -0.03 -0.06 -0.06 -0.04 7.28 7.09 2agaA16 PHE 80 HE2 -0.05 -0.03 -0.03 -0.04 7.38 7.23 2agaA16 PHE 80 HZ -0.03 -0.13 -0.22 -0.04 7.32 6.90 2agaA16 SER 81 H 0.07 0.17 0.22 -0.55 8.46 8.37 2agaA16 SER 81 HA 0.17 0.19 0.47 -0.75 4.49 4.57 2agaA16 SER 81 HB2 0.01 0.28 0.29 -0.04 3.95 4.50 2agaA16 SER 81 HB3 -0.00 -0.21 0.09 -0.04 3.93 3.77 2agaA16 ILE 82 H -0.46 0.32 0.19 -0.55 8.25 7.75 2agaA16 ILE 82 HA -1.17 0.07 0.42 -0.75 4.18 2.74 2agaA16 ILE 82 HB -1.65 0.09 0.12 -0.04 1.89 0.41 2agaA16 ILE 82 HG12 -4.56 -0.03 -0.01 -0.04 1.49 -3.15 2agaA16 ILE 82 HG13 -2.29 0.08 -0.09 -0.04 1.21 -1.13 2agaA16 ILE 82 HG23 -1.21 0.04 -0.21 -0.04 0.93 -0.48 2agaA16 ILE 82 HD13 -1.09 -0.01 -0.09 -0.04 0.88 -0.35 2agaA16 GLN 83 H -0.21 0.17 -0.22 -0.55 8.47 7.67 2agaA16 GLN 83 HA -0.08 0.11 0.34 -0.75 4.36 3.98 2agaA16 GLN 83 HB2 0.00 0.03 0.04 -0.04 2.15 2.19 2agaA16 GLN 83 HB3 0.05 0.02 -0.10 -0.04 2.02 1.94 2agaA16 GLN 83 HG2 0.28 0.02 -0.01 -0.04 2.40 2.65 2agaA16 GLN 83 HG3 0.11 -0.02 -0.02 -0.04 2.39 2.43 2agaA16 GLN 83 HE21 -0.04 -0.13 -0.03 -0.04 6.97 6.72 2agaA16 GLN 83 HE22 -0.10 0.20 -0.17 -0.04 7.69 7.57 2agaA16 VAL 84 H -0.09 0.33 -0.59 -0.55 8.24 7.34 2agaA16 VAL 84 HA -0.06 0.07 0.30 -0.75 4.13 3.68 2agaA16 VAL 84 HB -0.16 -0.04 0.07 -0.04 2.12 1.95 2agaA16 VAL 84 HG13 0.01 -0.02 0.12 -0.04 0.97 1.04 2agaA16 VAL 84 HG23 -0.03 -0.10 -0.05 -0.04 0.95 0.74 2agaA16 ILE 85 H -0.15 0.30 -0.27 -0.55 8.25 7.58 2agaA16 ILE 85 HA -0.19 0.06 0.37 -0.75 4.18 3.67 2agaA16 ILE 85 HB -0.19 0.18 0.10 -0.04 1.89 1.94 2agaA16 ILE 85 HG12 0.11 0.04 -0.09 -0.04 1.49 1.52 2agaA16 ILE 85 HG13 -0.11 -0.02 -0.08 -0.04 1.21 0.96 2agaA16 ILE 85 HG23 -0.08 0.02 -0.24 -0.04 0.93 0.59 2agaA16 ILE 85 HD13 0.29 -0.03 -0.12 -0.04 0.88 0.99 2agaA16 SER 86 H -0.12 0.31 -0.22 -0.55 8.46 7.88 2agaA16 SER 86 HA -0.01 0.03 0.34 -0.75 4.49 4.10 2agaA16 SER 86 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 2agaA16 SER 86 HB3 0.01 0.12 0.15 -0.04 3.93 4.17 2agaA16 ASN 87 H -0.01 0.53 -0.21 -0.55 8.53 8.29 2agaA16 ASN 87 HA 0.05 0.06 0.41 -0.75 4.76 4.52 2agaA16 ASN 87 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 2agaA16 ASN 87 HB3 0.06 -0.01 -0.05 -0.04 2.79 2.74 2agaA16 ASN 87 HD21 0.02 -0.02 0.02 -0.04 7.03 7.02 2agaA16 ASN 87 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2agaA16 ALA 88 H -0.00 0.36 -0.31 -0.55 8.40 7.90 2agaA16 ALA 88 HA 0.43 0.05 0.45 -0.75 4.34 4.51 2agaA16 ALA 88 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.29 2agaA16 LEU 89 H 0.04 0.67 -0.13 -0.55 8.37 8.40 2agaA16 LEU 89 HA 0.14 0.02 0.40 -0.75 4.35 4.15 2agaA16 LEU 89 HB2 0.04 -0.03 0.02 -0.04 1.64 1.64 2agaA16 LEU 89 HB3 0.06 -0.04 -0.41 -0.04 1.64 1.22 2agaA16 LEU 89 HG -0.05 -0.03 -0.38 -0.04 1.64 1.14 2agaA16 LEU 89 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.61 2agaA16 LEU 89 HD23 -0.16 -0.03 -0.16 -0.04 0.89 0.50 2agaA16 LYS 90 H 0.10 0.60 0.05 -0.55 8.42 8.62 2agaA16 LYS 90 HA 0.10 0.28 0.35 -0.75 4.32 4.29 2agaA16 LYS 90 HB2 0.07 -0.05 0.00 -0.04 1.87 1.85 2agaA16 LYS 90 HB3 0.07 -0.10 0.15 -0.04 1.79 1.86 2agaA16 LYS 90 HG2 0.06 -0.07 0.05 -0.04 1.46 1.46 2agaA16 LYS 90 HG3 0.10 0.01 0.21 -0.04 1.46 1.74 2agaA16 LYS 90 HD2 0.07 0.03 0.16 -0.04 1.69 1.91 2agaA16 LYS 90 HD3 0.07 0.01 -0.06 -0.04 1.68 1.66 2agaA16 LYS 90 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2agaA16 LYS 90 HE3 0.03 -0.08 0.00 -0.04 2.99 2.91 2agaA16 VAL 91 H 0.18 0.45 -0.27 -0.55 8.24 8.05 2agaA16 VAL 91 HA 0.09 0.03 0.45 -0.75 4.13 3.95 2agaA16 VAL 91 HB 0.10 -0.08 0.09 -0.04 2.12 2.19 2agaA16 VAL 91 HG13 0.11 -0.07 0.04 -0.04 0.97 1.01 2agaA16 VAL 91 HG23 0.35 -0.04 0.03 -0.04 0.95 1.26 2agaA16 TRP 92 H 0.39 0.17 -0.70 -0.55 7.97 7.29 2agaA16 TRP 92 HA 0.06 -0.00 0.61 -0.75 4.62 4.53 2agaA16 TRP 92 HB2 0.11 0.10 0.37 -0.04 3.23 3.77 2agaA16 TRP 92 HB3 0.08 -0.09 0.09 -0.04 3.23 3.27 2agaA16 TRP 92 HD1 0.28 0.10 0.03 -0.04 7.22 7.59 2agaA16 TRP 92 HE1 -0.13 -0.05 -0.04 -0.04 10.20 9.94 2agaA16 TRP 92 HE3 0.08 0.04 0.08 -0.04 7.59 7.75 2agaA16 TRP 92 HZ2 0.14 -0.08 -0.04 -0.04 7.44 7.42 2agaA16 TRP 92 HZ3 0.09 0.06 0.14 -0.04 7.13 7.38 2agaA16 TRP 92 HH2 -0.03 -0.07 0.07 -0.04 7.19 7.13 2agaA16 GLY 93 H 0.19 0.38 -0.38 -0.55 8.43 8.08 2agaA16 GLY 93 HA2 0.08 -0.03 0.33 -0.51 4.01 3.88 2agaA16 GLY 93 HA3 0.11 0.09 0.85 -0.51 4.01 4.55 2agaA16 LEU 94 H 0.19 0.20 -0.04 -0.55 8.37 8.18 2agaA16 LEU 94 HA 0.08 -0.02 0.84 -0.75 4.35 4.49 2agaA16 LEU 94 HB2 0.08 0.04 -0.30 -0.04 1.64 1.42 2agaA16 LEU 94 HB3 0.10 0.06 -0.15 -0.04 1.64 1.61 2agaA16 LEU 94 HG 0.11 -0.10 -0.19 -0.04 1.64 1.42 2agaA16 LEU 94 HD13 0.04 -0.03 -0.31 -0.04 0.93 0.59 2agaA16 LEU 94 HD23 0.19 -0.02 0.02 -0.04 0.89 1.03 2agaA16 GLU 95 H 0.06 0.98 0.47 -0.55 8.60 9.57 2agaA16 GLU 95 HA 0.07 0.15 0.93 -0.75 4.29 4.68 2agaA16 GLU 95 HB2 0.06 -0.05 0.05 -0.04 2.09 2.10 2agaA16 GLU 95 HB3 0.05 0.04 -0.07 -0.04 1.99 1.97 2agaA16 GLU 95 HG2 0.04 0.13 0.08 -0.04 2.34 2.55 2agaA16 GLU 95 HG3 0.04 -0.07 -0.16 -0.04 2.34 2.11 2agaA16 LEU 96 H 0.06 0.21 0.17 -0.55 8.37 8.27 2agaA16 LEU 96 HA 0.07 0.26 1.04 -0.75 4.35 4.96 2agaA16 LEU 96 HB2 0.02 0.03 -0.21 -0.04 1.64 1.44 2agaA16 LEU 96 HB3 0.02 -0.12 0.04 -0.04 1.64 1.54 2agaA16 LEU 96 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 2agaA16 LEU 96 HD13 -0.17 -0.04 -0.19 -0.04 0.93 0.49 2agaA16 LEU 96 HD23 0.17 0.05 -0.42 -0.04 0.89 0.64 2agaA16 ILE 97 H 0.11 0.74 0.26 -0.55 8.25 8.80 2agaA16 ILE 97 HA 0.15 0.14 0.83 -0.75 4.18 4.54 2agaA16 ILE 97 HB 0.11 0.02 0.05 -0.04 1.89 2.04 2agaA16 ILE 97 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.35 2agaA16 ILE 97 HG13 0.06 0.14 0.06 -0.04 1.21 1.43 2agaA16 ILE 97 HG23 0.10 0.01 -0.29 -0.04 0.93 0.70 2agaA16 ILE 97 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.62 2agaA16 LEU 98 H 0.08 0.18 0.15 -0.55 8.37 8.23 2agaA16 LEU 98 HA -0.12 0.02 0.71 -0.75 4.35 4.21 2agaA16 LEU 98 HB2 -0.09 0.03 0.17 -0.04 1.64 1.71 2agaA16 LEU 98 HB3 -0.12 -0.03 0.11 -0.04 1.64 1.56 2agaA16 LEU 98 HG -0.61 0.14 0.01 -0.04 1.64 1.13 2agaA16 LEU 98 HD13 -0.50 0.01 -0.32 -0.04 0.93 0.08 2agaA16 LEU 98 HD23 -0.28 -0.03 -0.01 -0.04 0.89 0.52 2agaA16 PHE 99 H 0.09 0.46 0.34 -0.55 8.34 8.67 2agaA16 PHE 99 HA -0.04 0.11 0.40 -0.75 4.62 4.34 2agaA16 PHE 99 HB2 -0.01 -0.01 -0.13 -0.04 3.15 2.96 2agaA16 PHE 99 HB3 -0.07 -0.11 -0.28 -0.04 3.06 2.55 2agaA16 PHE 99 HD2 -0.15 -0.04 -0.19 -0.04 7.28 6.86 2agaA16 PHE 99 HE2 -0.17 -0.02 -0.46 -0.04 7.38 6.68 2agaA16 PHE 99 HZ -0.17 -0.02 -0.11 -0.04 7.32 6.98 2agaA16 ASN 100 H -0.09 0.17 0.03 -0.55 8.53 8.10 2agaA16 ASN 100 HA -0.39 0.02 0.26 -0.75 4.76 3.90 2agaA16 ASN 100 HB2 -0.38 -0.06 0.10 -0.04 2.88 2.50 2agaA16 ASN 100 HB3 -0.86 0.09 -0.00 -0.04 2.79 1.98 2agaA16 ASN 100 HD21 -0.68 0.18 0.02 -0.04 7.03 6.52 2agaA16 ASN 100 HD22 -0.35 -0.33 0.10 -0.04 7.74 7.12 2agaA16 SER 101 H -0.20 0.06 -0.19 -0.55 8.46 7.58 2agaA16 SER 101 HA -0.11 0.05 0.39 -0.75 4.49 4.07 2agaA16 SER 101 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 2agaA16 SER 101 HB3 0.05 0.23 -0.08 -0.04 3.93 4.09 2agaA16 PRO 102 HA -0.11 0.20 0.60 -0.51 4.44 4.62 2agaA16 PRO 102 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 2agaA16 PRO 102 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2agaA16 PRO 102 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2agaA16 PRO 102 HG3 0.09 0.09 0.03 -0.04 2.03 2.20 2agaA16 PRO 102 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 2agaA16 PRO 102 HD3 -0.02 0.13 0.05 -0.04 3.65 3.76 2agaA16 GLU 103 H -0.12 0.08 -0.23 -0.55 8.60 7.78 2agaA16 GLU 103 HA -0.09 0.15 0.48 -0.75 4.29 4.07 2agaA16 GLU 103 HB2 -0.15 0.01 0.07 -0.04 2.09 1.97 2agaA16 GLU 103 HB3 -0.36 -0.01 0.01 -0.04 1.99 1.60 2agaA16 GLU 103 HG2 -0.20 0.02 -0.12 -0.04 2.34 2.01 2agaA16 GLU 103 HG3 -0.10 0.02 0.04 -0.04 2.34 2.26 2agaA16 TYR 104 H -0.12 0.13 -0.17 -0.55 8.29 7.58 2agaA16 TYR 104 HA -0.05 0.10 0.39 -0.75 4.56 4.24 2agaA16 TYR 104 HB2 -0.15 0.17 0.09 -0.04 3.06 3.13 2agaA16 TYR 104 HB3 -0.10 0.04 -0.11 -0.04 2.98 2.77 2agaA16 TYR 104 HD2 -0.05 0.06 -0.04 -0.04 7.15 7.08 2agaA16 TYR 104 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2agaA16 GLN 105 H -0.08 0.47 -0.07 -0.55 8.47 8.25 2agaA16 GLN 105 HA -0.09 0.12 0.50 -0.75 4.36 4.14 2agaA16 GLN 105 HB2 -0.13 -0.04 0.14 -0.04 2.15 2.09 2agaA16 GLN 105 HB3 -0.14 -0.03 0.09 -0.04 2.02 1.90 2agaA16 GLN 105 HG2 -0.35 0.43 0.28 -0.04 2.40 2.73 2agaA16 GLN 105 HG3 -0.46 -0.01 0.08 -0.04 2.39 1.96 2agaA16 GLN 105 HE21 -0.92 0.64 0.04 -0.04 6.97 6.69 2agaA16 GLN 105 HE22 -1.29 -0.22 -0.21 -0.04 7.69 5.93 2agaA16 ARG 106 H -0.04 0.37 -0.35 -0.55 8.46 7.89 2agaA16 ARG 106 HA -0.02 0.05 0.45 -0.75 4.34 4.06 2agaA16 ARG 106 HB2 -0.03 0.32 0.22 -0.04 1.90 2.36 2agaA16 ARG 106 HB3 -0.02 -0.02 -0.05 -0.04 1.80 1.67 2agaA16 ARG 106 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 2agaA16 ARG 106 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2agaA16 ARG 106 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.14 2agaA16 ARG 106 HD3 -0.03 0.18 0.07 -0.04 3.22 3.39 2agaA16 LEU 107 H 0.01 0.31 -0.33 -0.55 8.37 7.81 2agaA16 LEU 107 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 2agaA16 LEU 107 HB2 0.09 0.01 0.19 -0.04 1.64 1.89 2agaA16 LEU 107 HB3 0.07 -0.07 0.02 -0.04 1.64 1.62 2agaA16 LEU 107 HG -0.04 0.02 -0.08 -0.04 1.64 1.51 2agaA16 LEU 107 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2agaA16 LEU 107 HD23 -0.02 -0.06 -0.03 -0.04 0.89 0.74 2agaA16 ARG 108 H 0.02 0.22 -0.58 -0.55 8.46 7.57 2agaA16 ARG 108 HA 0.02 0.02 0.18 -0.75 4.34 3.80 2agaA16 ARG 108 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 2agaA16 ARG 108 HB3 0.03 -0.15 0.25 -0.04 1.80 1.89 2agaA16 ARG 108 HG2 0.02 -0.15 0.05 -0.04 1.67 1.55 2agaA16 ARG 108 HG3 0.02 0.02 -0.31 -0.04 1.67 1.35 2agaA16 ARG 108 HD2 0.02 0.05 0.16 -0.04 3.22 3.41 2agaA16 ARG 108 HD3 0.02 -0.12 0.14 -0.04 3.22 3.21 2agaA16 ILE 109 H 0.00 0.49 0.24 -0.55 8.25 8.44 2agaA16 ILE 109 HA 0.02 0.13 0.90 -0.75 4.18 4.47 2agaA16 ILE 109 HB -0.01 -0.06 -0.97 -0.04 1.89 0.81 2agaA16 ILE 109 HG12 -0.13 -0.06 -0.17 -0.04 1.49 1.08 2agaA16 ILE 109 HG13 -0.03 0.07 -0.09 -0.04 1.21 1.12 2agaA16 ILE 109 HG23 -0.09 -0.00 -0.30 -0.04 0.93 0.50 2agaA16 ILE 109 HD13 0.10 -0.12 -0.37 -0.04 0.88 0.45 2agaA16 ASP 110 H 0.07 0.18 0.07 -0.55 8.40 8.17 2agaA16 ASP 110 HA 0.09 0.30 0.91 -0.75 4.63 5.17 2agaA16 ASP 110 HB2 0.06 0.09 0.04 -0.04 2.71 2.86 2agaA16 ASP 110 HB3 0.06 -0.36 -0.05 -0.04 2.70 2.31 2agaA16 PRO 111 HA -0.21 0.18 0.47 -0.51 4.44 4.37 2agaA16 PRO 111 HB2 -0.55 0.01 -0.15 -0.04 2.28 1.55 2agaA16 PRO 111 HB3 -0.72 0.08 0.01 -0.04 2.02 1.35 2agaA16 PRO 111 HG2 -0.18 -0.06 0.10 -0.04 2.03 1.84 2agaA16 PRO 111 HG3 -0.00 0.14 0.08 -0.04 2.03 2.21 2agaA16 PRO 111 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2agaA16 PRO 111 HD3 0.11 0.30 0.23 -0.04 3.65 4.25 2agaA16 ILE 112 H -0.15 0.14 0.00 -0.55 8.25 7.70 2agaA16 ILE 112 HA -0.38 0.16 0.43 -0.75 4.18 3.65 2agaA16 ILE 112 HB 0.29 0.07 0.02 -0.04 1.89 2.22 2agaA16 ILE 112 HG12 0.01 -0.10 0.01 -0.04 1.49 1.37 2agaA16 ILE 112 HG13 0.09 0.05 -0.04 -0.04 1.21 1.28 2agaA16 ILE 112 HG23 -1.42 -0.02 0.05 -0.04 0.93 -0.50 2agaA16 ILE 112 HD13 -0.17 0.01 0.09 -0.04 0.88 0.77 2agaA16 ASN 113 H 0.08 -0.07 -0.60 -0.55 8.53 7.39 2agaA16 ASN 113 HA 0.17 0.08 0.23 -0.75 4.76 4.48 2agaA16 ASN 113 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 2agaA16 ASN 113 HB3 0.09 -0.17 -0.01 -0.04 2.79 2.66 2agaA16 ASN 113 HD21 0.11 0.29 0.06 -0.04 7.03 7.45 2agaA16 ASN 113 HD22 0.07 -0.01 -0.11 -0.04 7.74 7.65 2agaA16 GLU 114 H 0.12 0.16 -1.00 -0.55 8.60 7.34 2agaA16 GLU 114 HA 0.12 0.09 0.62 -0.75 4.29 4.38 2agaA16 GLU 114 HB2 0.14 -0.01 -0.03 -0.04 2.09 2.15 2agaA16 GLU 114 HB3 0.08 0.25 0.03 -0.04 1.99 2.31 2agaA16 GLU 114 HG2 0.18 -0.07 -0.22 -0.04 2.34 2.18 2agaA16 GLU 114 HG3 0.19 -0.16 -0.78 -0.04 2.34 1.54 2agaA16 ARG 115 H 0.12 0.19 0.17 -0.55 8.46 8.39 2agaA16 ARG 115 HA 0.15 0.11 0.37 -0.75 4.34 4.22 2agaA16 ARG 115 HB2 0.08 0.04 0.14 -0.04 1.90 2.11 2agaA16 ARG 115 HB3 0.08 0.03 0.11 -0.04 1.80 1.98 2agaA16 ARG 115 HG2 0.06 -0.02 0.11 -0.04 1.67 1.79 2agaA16 ARG 115 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 2agaA16 ARG 115 HD2 0.05 0.02 -0.09 -0.04 3.22 3.16 2agaA16 ARG 115 HD3 0.07 -0.07 -0.49 -0.04 3.22 2.69 2agaA16 SER 116 H 0.13 0.16 -0.11 -0.55 8.46 8.10 2agaA16 SER 116 HA 0.15 0.16 0.97 -0.75 4.49 5.01 2agaA16 SER 116 HB2 0.07 -0.03 0.01 -0.04 3.95 3.95 2agaA16 SER 116 HB3 0.06 0.01 0.08 -0.04 3.93 4.05 2agaA16 PHE 117 H 0.22 0.33 0.15 -0.55 8.34 8.49 2agaA16 PHE 117 HA 0.06 0.19 1.16 -0.75 4.62 5.27 2agaA16 PHE 117 HB2 -0.14 0.02 0.03 -0.04 3.15 3.02 2agaA16 PHE 117 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 2agaA16 PHE 117 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 2agaA16 PHE 117 HE2 0.08 0.03 -0.31 -0.04 7.38 7.14 2agaA16 PHE 117 HZ -0.11 -0.03 -0.20 -0.04 7.32 6.94 2agaA16 ILE 118 H 0.38 0.67 0.44 -0.55 8.25 9.19 2agaA16 ILE 118 HA -0.30 0.08 1.17 -0.75 4.18 4.38 2agaA16 ILE 118 HB 0.25 -0.13 0.11 -0.04 1.89 2.07 2agaA16 ILE 118 HG12 0.04 0.07 -0.45 -0.04 1.49 1.11 2agaA16 ILE 118 HG13 0.11 0.13 -0.18 -0.04 1.21 1.23 2agaA16 ILE 118 HG23 0.24 -0.01 0.07 -0.04 0.93 1.19 2agaA16 ILE 118 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2agaA16 CYS 119 H 0.11 0.70 0.36 -0.55 8.50 9.12 2agaA16 CYS 119 HA 0.39 0.30 1.18 -0.75 4.58 5.70 2agaA16 CYS 119 HB2 0.51 0.03 -0.06 -0.04 2.97 3.41 2agaA16 CYS 119 HB3 0.60 0.03 -0.03 -0.04 2.97 3.53 2agaA16 ASN 120 H 0.21 0.73 0.33 -0.55 8.53 9.25 2agaA16 ASN 120 HA 0.08 -0.00 1.12 -0.75 4.76 5.20 2agaA16 ASN 120 HB2 0.34 -0.09 -0.09 -0.04 2.88 3.01 2agaA16 ASN 120 HB3 0.25 0.01 0.09 -0.04 2.79 3.10 2agaA16 ASN 120 HD21 0.09 -0.17 -0.12 -0.04 7.03 6.79 2agaA16 ASN 120 HD22 0.08 0.16 -0.24 -0.04 7.74 7.70 2agaA16 TYR 121 H -0.14 0.65 0.25 -0.55 8.29 8.50 2agaA16 TYR 121 HA 0.05 0.15 0.92 -0.75 4.56 4.92 2agaA16 TYR 121 HB2 0.17 -0.05 -0.08 -0.04 3.06 3.06 2agaA16 TYR 121 HB3 -0.12 0.09 0.13 -0.04 2.98 3.04 2agaA16 TYR 121 HD2 0.14 -0.06 -0.12 -0.04 7.15 7.07 2agaA16 TYR 121 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.84 2agaA16 LYS 122 H -0.23 0.20 0.04 -0.55 8.42 7.88 2agaA16 LYS 122 HA -0.12 0.07 0.36 -0.75 4.32 3.87 2agaA16 LYS 122 HB2 -0.28 -0.02 -0.31 -0.04 1.87 1.22 2agaA16 LYS 122 HB3 0.01 -0.07 0.16 -0.04 1.79 1.86 2agaA16 LYS 122 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.33 2agaA16 LYS 122 HG3 -0.10 0.03 0.04 -0.04 1.46 1.39 2agaA16 LYS 122 HD2 -0.22 0.04 0.01 -0.04 1.69 1.48 2agaA16 LYS 122 HD3 -0.27 0.04 0.06 -0.04 1.68 1.48 2agaA16 LYS 122 HE2 -1.44 -0.20 -0.12 -0.04 2.99 1.18 2agaA16 LYS 122 HE3 -1.28 0.00 -0.07 -0.04 2.99 1.60 2agaA16 GLU 123 H 0.09 0.09 0.41 -0.55 8.60 8.64 2agaA16 GLU 123 HA -0.03 0.21 0.92 -0.75 4.29 4.64 2agaA16 GLU 123 HB2 0.01 -0.02 0.08 -0.04 2.09 2.13 2agaA16 GLU 123 HB3 -0.09 -0.06 0.09 -0.04 1.99 1.90 2agaA16 GLU 123 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2agaA16 GLU 123 HG3 0.05 0.05 -0.03 -0.04 2.34 2.37 2agaA16 HIS 124 H 0.07 0.02 0.22 -0.55 8.41 8.18 2agaA16 HIS 124 HA -0.43 0.00 0.52 -0.75 4.63 3.97 2agaA16 HIS 124 HB2 -0.11 -0.02 0.14 -0.04 3.26 3.23 2agaA16 HIS 124 HB3 -0.02 0.01 0.10 -0.04 3.20 3.25 2agaA16 HIS 124 HD2 -0.37 -0.15 0.22 -0.04 6.97 6.62 2agaA16 HIS 124 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.51 2agaA16 TRP 125 H -0.34 0.13 0.29 -0.55 7.97 7.50 2agaA16 TRP 125 HA -0.86 0.01 1.06 -0.75 4.62 4.07 2agaA16 TRP 125 HB2 -0.18 0.28 0.24 -0.04 3.23 3.53 2agaA16 TRP 125 HB3 -0.15 0.04 -0.02 -0.04 3.23 3.05 2agaA16 TRP 125 HD1 -0.06 0.14 0.09 -0.04 7.22 7.34 2agaA16 TRP 125 HE1 0.36 0.59 0.14 -0.04 10.20 11.25 2agaA16 TRP 125 HE3 -0.16 0.36 -0.11 -0.04 7.59 7.63 2agaA16 TRP 125 HZ2 0.01 -0.07 -0.17 -0.04 7.44 7.17 2agaA16 TRP 125 HZ3 -0.15 0.05 -0.16 -0.04 7.13 6.83 2agaA16 TRP 125 HH2 -0.12 0.00 -0.12 -0.04 7.19 6.92 2agaA16 PHE 126 H -0.15 1.09 0.47 -0.55 8.34 9.19 2agaA16 PHE 126 HA -0.42 0.13 1.03 -0.75 4.62 4.60 2agaA16 PHE 126 HB2 -0.03 -0.00 -0.08 -0.04 3.15 3.00 2agaA16 PHE 126 HB3 -0.15 -0.05 -0.02 -0.04 3.06 2.79 2agaA16 PHE 126 HD2 -0.18 0.04 -0.24 -0.04 7.28 6.85 2agaA16 PHE 126 HE2 -0.14 0.03 -0.19 -0.04 7.38 7.04 2agaA16 PHE 126 HZ -0.23 0.05 -0.12 -0.04 7.32 6.99 2agaA16 THR 127 H -0.04 0.59 0.44 -0.55 8.28 8.72 2agaA16 THR 127 HA 0.03 0.11 1.15 -0.75 4.39 4.93 2agaA16 THR 127 HB -0.02 0.04 -0.01 -0.04 4.32 4.30 2agaA16 THR 127 HG23 0.18 0.01 -0.08 -0.04 1.22 1.28 2agaA16 VAL 128 H -0.25 0.89 0.54 -0.55 8.24 8.87 2agaA16 VAL 128 HA 0.01 0.20 1.24 -0.75 4.13 4.83 2agaA16 VAL 128 HB -0.49 0.02 0.10 -0.04 2.12 1.71 2agaA16 VAL 128 HG13 0.37 0.05 -0.26 -0.04 0.97 1.09 2agaA16 VAL 128 HG23 -0.54 -0.05 -0.31 -0.04 0.95 0.00 2agaA16 ARG 129 H 0.13 0.59 0.39 -0.55 8.46 9.01 2agaA16 ARG 129 HA 0.11 0.19 1.17 -0.75 4.34 5.06 2agaA16 ARG 129 HB2 0.02 0.10 -0.01 -0.04 1.90 1.97 2agaA16 ARG 129 HB3 0.02 -0.02 -0.10 -0.04 1.80 1.67 2agaA16 ARG 129 HG2 0.07 0.02 0.14 -0.04 1.67 1.86 2agaA16 ARG 129 HG3 -0.02 -0.00 -0.18 -0.04 1.67 1.43 2agaA16 ARG 129 HD2 -0.01 0.06 -0.16 -0.04 3.22 3.07 2agaA16 ARG 129 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 2agaA16 LYS 130 H 0.11 0.49 0.30 -0.55 8.42 8.76 2agaA16 LYS 130 HA 0.19 0.04 0.69 -0.75 4.32 4.48 2agaA16 LYS 130 HB2 0.13 0.11 0.14 -0.04 1.87 2.22 2agaA16 LYS 130 HB3 0.05 -0.05 0.23 -0.04 1.79 1.97 2agaA16 LYS 130 HG2 -0.11 0.08 -0.44 -0.04 1.46 0.95 2agaA16 LYS 130 HG3 -0.12 -0.01 -0.23 -0.04 1.46 1.06 2agaA16 LYS 130 HD2 -0.03 -0.06 -0.19 -0.04 1.69 1.37 2agaA16 LYS 130 HD3 -0.08 0.04 -0.53 -0.04 1.68 1.07 2agaA16 LYS 130 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2agaA16 LYS 130 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2agaA16 LEU 131 H 0.15 0.36 0.40 -0.55 8.37 8.74 2agaA16 LEU 131 HA -0.23 0.08 0.73 -0.75 4.35 4.17 2agaA16 LEU 131 HB2 -2.04 0.03 0.12 -0.04 1.64 -0.29 2agaA16 LEU 131 HB3 -0.96 -0.05 -0.05 -0.04 1.64 0.55 2agaA16 LEU 131 HG -0.20 0.04 -0.23 -0.04 1.64 1.21 2agaA16 LEU 131 HD13 -0.29 0.00 -0.06 -0.04 0.93 0.54 2agaA16 LEU 131 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 2agaA16 GLY 132 H -0.15 0.16 0.03 -0.55 8.43 7.93 2agaA16 GLY 132 HA2 -0.08 0.05 0.38 -0.51 4.01 3.85 2agaA16 GLY 132 HA3 -0.09 0.01 0.46 -0.51 4.01 3.88 2agaA16 LYS 133 H -0.01 0.20 0.30 -0.55 8.42 8.36 2agaA16 LYS 133 HA -0.11 0.19 0.61 -0.75 4.32 4.25 2agaA16 LYS 133 HB2 -0.05 -0.03 -0.12 -0.04 1.87 1.63 2agaA16 LYS 133 HB3 -0.10 -0.04 0.12 -0.04 1.79 1.74 2agaA16 LYS 133 HG2 -0.08 -0.02 0.11 -0.04 1.46 1.42 2agaA16 LYS 133 HG3 -0.05 0.12 0.03 -0.04 1.46 1.52 2agaA16 LYS 133 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2agaA16 LYS 133 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 2agaA16 LYS 133 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2agaA16 LYS 133 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2agaA16 GLN 134 H 0.05 0.58 0.08 -0.55 8.47 8.64 2agaA16 GLN 134 HA -1.01 0.16 0.83 -0.75 4.36 3.58 2agaA16 GLN 134 HB2 0.17 -0.00 0.04 -0.04 2.15 2.32 2agaA16 GLN 134 HB3 -0.36 0.07 0.10 -0.04 2.02 1.78 2agaA16 GLN 134 HG2 -0.23 0.08 -0.33 -0.04 2.40 1.87 2agaA16 GLN 134 HG3 -0.14 -0.04 -0.02 -0.04 2.39 2.15 2agaA16 GLN 134 HE21 -0.84 0.59 0.42 -0.04 6.97 7.10 2agaA16 GLN 134 HE22 -1.46 -0.15 0.14 -0.04 7.69 6.17 2agaA16 TRP 135 H -0.44 0.14 0.18 -0.55 7.97 7.30 2agaA16 TRP 135 HA 0.26 0.17 0.69 -0.75 4.62 4.99 2agaA16 TRP 135 HB2 0.08 -0.10 -0.05 -0.04 3.23 3.12 2agaA16 TRP 135 HB3 0.16 0.09 -0.08 -0.04 3.23 3.35 2agaA16 TRP 135 HD1 0.08 0.29 -0.03 -0.04 7.22 7.52 2agaA16 TRP 135 HE1 0.04 0.24 0.03 -0.04 10.20 10.48 2agaA16 TRP 135 HE3 -0.06 0.09 0.13 -0.04 7.59 7.71 2agaA16 TRP 135 HZ2 0.03 0.04 0.02 -0.04 7.44 7.49 2agaA16 TRP 135 HZ3 -0.02 -0.03 0.18 -0.04 7.13 7.23 2agaA16 TRP 135 HH2 0.02 -0.16 0.15 -0.04 7.19 7.16 2agaA16 PHE 136 H 0.50 0.69 0.32 -0.55 8.34 9.31 2agaA16 PHE 136 HA 0.10 0.25 1.00 -0.75 4.62 5.22 2agaA16 PHE 136 HB2 0.04 0.04 0.16 -0.04 3.15 3.35 2agaA16 PHE 136 HB3 0.02 -0.01 -0.08 -0.04 3.06 2.95 2agaA16 PHE 136 HD2 0.02 0.09 -0.18 -0.04 7.28 7.17 2agaA16 PHE 136 HE2 -0.06 -0.03 0.02 -0.04 7.38 7.27 2agaA16 PHE 136 HZ -0.04 -0.06 -0.02 -0.04 7.32 7.15 2agaA16 ASN 137 H 0.06 0.32 0.16 -0.55 8.53 8.53 2agaA16 ASN 137 HA 0.06 0.16 0.86 -0.75 4.76 5.09 2agaA16 ASN 137 HB2 0.03 0.01 0.03 -0.04 2.88 2.90 2agaA16 ASN 137 HB3 -0.09 -0.04 0.05 -0.04 2.79 2.67 2agaA16 ASN 137 HD21 0.38 -0.03 -0.17 -0.04 7.03 7.16 2agaA16 ASN 137 HD22 0.42 0.01 -0.13 -0.04 7.74 7.99 2agaA16 LEU 138 H -0.00 0.90 0.46 -0.55 8.37 9.18 2agaA16 LEU 138 HA -0.04 0.03 0.80 -0.75 4.35 4.39 2agaA16 LEU 138 HB2 0.02 0.10 -0.07 -0.04 1.64 1.65 2agaA16 LEU 138 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2agaA16 LEU 138 HG 0.03 0.12 -0.24 -0.04 1.64 1.52 2agaA16 LEU 138 HD13 0.03 0.03 -0.15 -0.04 0.93 0.80 2agaA16 LEU 138 HD23 -0.00 -0.06 -0.12 -0.04 0.89 0.66 2agaA16 ASN 139 H -0.06 0.10 0.08 -0.55 8.53 8.11 2agaA16 ASN 139 HA -0.08 0.09 0.45 -0.75 4.76 4.46 2agaA16 ASN 139 HB2 -0.01 0.12 0.22 -0.04 2.88 3.17 2agaA16 ASN 139 HB3 -0.06 -0.21 -0.00 -0.04 2.79 2.47 2agaA16 ASN 139 HD21 -0.37 -0.06 0.28 -0.04 7.03 6.85 2agaA16 ASN 139 HD22 -0.62 -0.03 0.17 -0.04 7.74 7.22 2agaA16 SER 140 H -0.10 -0.21 0.24 -0.55 8.46 7.84 2agaA16 SER 140 HA -0.04 0.05 0.30 -0.75 4.49 4.05 2agaA16 SER 140 HB2 0.10 0.03 -0.23 -0.04 3.95 3.81 2agaA16 SER 140 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 2agaA16 LEU 141 H -0.20 -0.17 0.17 -0.55 8.37 7.62 2agaA16 LEU 141 HA -0.14 0.29 0.72 -0.75 4.35 4.46 2agaA16 LEU 141 HB2 -0.37 0.09 0.01 -0.04 1.64 1.33 2agaA16 LEU 141 HB3 -0.77 -0.09 0.03 -0.04 1.64 0.77 2agaA16 LEU 141 HG -0.50 -0.00 -0.34 -0.04 1.64 0.75 2agaA16 LEU 141 HD13 -0.31 0.02 -0.07 -0.04 0.93 0.54 2agaA16 LEU 141 HD23 -1.49 0.00 -0.12 -0.04 0.89 -0.76 2agaA16 LEU 142 H -0.20 -0.16 0.08 -0.55 8.37 7.55 2agaA16 LEU 142 HA -0.16 0.27 0.73 -0.75 4.35 4.44 2agaA16 LEU 142 HB2 -0.11 0.15 0.21 -0.04 1.64 1.85 2agaA16 LEU 142 HB3 -0.19 0.02 0.08 -0.04 1.64 1.51 2agaA16 LEU 142 HG -0.12 0.39 0.10 -0.04 1.64 1.98 2agaA16 LEU 142 HD13 -0.31 -0.08 -0.12 -0.04 0.93 0.37 2agaA16 LEU 142 HD23 -0.10 -0.06 0.08 -0.04 0.89 0.77 2agaA16 THR 143 H -0.10 -0.16 -0.46 -0.55 8.28 7.01 2agaA16 THR 143 HA -0.05 -0.03 0.20 -0.75 4.39 3.76 2agaA16 THR 143 HB -0.06 0.04 -0.33 -0.04 4.32 3.93 2agaA16 THR 143 HG23 -0.05 0.08 -0.03 -0.04 1.22 1.18 2agaA16 GLY 144 H -0.06 -0.08 -0.67 -0.55 8.43 7.07 2agaA16 GLY 144 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2agaA16 GLY 144 HA3 -0.02 0.15 0.33 -0.51 4.01 3.96 2agaA16 PRO 145 HA 0.11 0.21 0.47 -0.51 4.44 4.72 2agaA16 PRO 145 HB2 0.30 0.01 0.14 -0.04 2.28 2.69 2agaA16 PRO 145 HB3 0.10 0.01 0.01 -0.04 2.02 2.09 2agaA16 PRO 145 HG2 0.08 0.05 0.07 -0.04 2.03 2.18 2agaA16 PRO 145 HG3 0.04 0.09 0.03 -0.04 2.03 2.16 2agaA16 PRO 145 HD2 0.03 0.14 0.10 -0.04 3.68 3.91 2agaA16 PRO 145 HD3 0.02 0.11 0.13 -0.04 3.65 3.88 2agaA16 GLU 146 H -0.01 0.59 0.03 -0.55 8.60 8.66 2agaA16 GLU 146 HA -0.03 0.01 0.30 -0.75 4.29 3.81 2agaA16 GLU 146 HB2 -0.09 0.08 0.12 -0.04 2.09 2.16 2agaA16 GLU 146 HB3 -0.15 -0.09 0.01 -0.04 1.99 1.73 2agaA16 GLU 146 HG2 -0.08 -0.04 0.07 -0.04 2.34 2.25 2agaA16 GLU 146 HG3 -0.10 0.02 0.02 -0.04 2.34 2.24 2agaA16 LEU 147 H -0.11 0.09 0.19 -0.55 8.37 7.99 2agaA16 LEU 147 HA -0.73 0.17 0.67 -0.75 4.35 3.70 2agaA16 LEU 147 HB2 -0.11 -0.01 0.17 -0.04 1.64 1.65 2agaA16 LEU 147 HB3 -0.13 -0.05 0.04 -0.04 1.64 1.46 2agaA16 LEU 147 HG -0.13 0.01 0.02 -0.04 1.64 1.50 2agaA16 LEU 147 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2agaA16 LEU 147 HD23 -1.31 0.02 0.03 -0.04 0.89 -0.41 2agaA16 ILE 148 H -0.25 0.53 0.34 -0.55 8.25 8.32 2agaA16 ILE 148 HA -0.25 0.12 0.90 -0.75 4.18 4.19 2agaA16 ILE 148 HB 0.12 0.14 0.07 -0.04 1.89 2.18 2agaA16 ILE 148 HG12 -0.37 -0.01 -0.15 -0.04 1.49 0.92 2agaA16 ILE 148 HG13 -0.17 0.16 -0.24 -0.04 1.21 0.92 2agaA16 ILE 148 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.62 2agaA16 ILE 148 HD13 0.05 -0.05 -0.12 -0.04 0.88 0.72 2agaA16 SER 149 H 0.11 0.12 0.18 -0.55 8.46 8.33 2agaA16 SER 149 HA 0.40 0.28 0.71 -0.75 4.49 5.12 2agaA16 SER 149 HB2 0.26 0.11 0.13 -0.04 3.95 4.41 2agaA16 SER 149 HB3 0.16 -0.19 0.01 -0.04 3.93 3.87 2agaA16 ASP 150 H 0.43 0.29 0.22 -0.55 8.40 8.78 2agaA16 ASP 150 HA -1.19 0.12 0.41 -0.75 4.63 3.22 2agaA16 ASP 150 HB2 0.44 0.05 0.21 -0.04 2.71 3.37 2agaA16 ASP 150 HB3 0.11 0.05 -0.01 -0.04 2.70 2.80 2agaA16 THR 151 H 0.04 0.12 -0.16 -0.55 8.28 7.73 2agaA16 THR 151 HA -0.05 0.17 0.58 -0.75 4.39 4.34 2agaA16 THR 151 HB 0.02 0.02 0.06 -0.04 4.32 4.37 2agaA16 THR 151 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2agaA16 TYR 152 H 0.03 0.28 -0.74 -0.55 8.29 7.31 2agaA16 TYR 152 HA -0.04 0.23 0.82 -0.75 4.56 4.82 2agaA16 TYR 152 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.01 2agaA16 TYR 152 HB3 -0.05 0.02 0.21 -0.04 2.98 3.12 2agaA16 TYR 152 HD2 -0.00 -0.06 -0.02 -0.04 7.15 7.03 2agaA16 TYR 152 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 2agaA16 LEU 153 H -0.18 0.97 0.16 -0.55 8.37 8.78 2agaA16 LEU 153 HA 0.05 0.05 0.33 -0.75 4.35 4.03 2agaA16 LEU 153 HB2 -0.47 0.04 -0.03 -0.04 1.64 1.14 2agaA16 LEU 153 HB3 -0.92 0.01 0.04 -0.04 1.64 0.73 2agaA16 LEU 153 HG -0.33 0.06 -0.14 -0.04 1.64 1.19 2agaA16 LEU 153 HD13 -0.65 0.02 -0.42 -0.04 0.93 -0.16 2agaA16 LEU 153 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 2agaA16 ALA 154 H -0.27 0.34 -0.21 -0.55 8.40 7.71 2agaA16 ALA 154 HA -0.25 0.05 0.41 -0.75 4.34 3.80 2agaA16 ALA 154 HB3 -0.13 0.04 0.07 -0.04 1.41 1.34 2agaA16 LEU 155 H -0.03 0.08 -0.58 -0.55 8.37 7.30 2agaA16 LEU 155 HA -0.01 0.06 0.39 -0.75 4.35 4.03 2agaA16 LEU 155 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.68 2agaA16 LEU 155 HB3 -0.02 0.21 0.24 -0.04 1.64 2.04 2agaA16 LEU 155 HG -0.13 -0.00 0.03 -0.04 1.64 1.50 2agaA16 LEU 155 HD13 -0.01 0.05 -0.10 -0.04 0.93 0.83 2agaA16 LEU 155 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2agaA16 PHE 156 H 0.21 0.83 -0.25 -0.55 8.34 8.58 2agaA16 PHE 156 HA 0.08 0.03 0.41 -0.75 4.62 4.38 2agaA16 PHE 156 HB2 0.15 -0.04 0.01 -0.04 3.15 3.24 2agaA16 PHE 156 HB3 -0.02 0.14 0.20 -0.04 3.06 3.34 2agaA16 PHE 156 HD2 0.07 -0.03 -0.05 -0.04 7.28 7.22 2agaA16 PHE 156 HE2 0.34 -0.02 -0.14 -0.04 7.38 7.52 2agaA16 PHE 156 HZ 0.38 -0.04 -0.14 -0.04 7.32 7.47 2agaA16 LEU 157 H -0.33 0.63 -0.06 -0.55 8.37 8.06 2agaA16 LEU 157 HA -0.69 -0.01 0.35 -0.75 4.35 3.24 2agaA16 LEU 157 HB2 -0.45 0.10 0.12 -0.04 1.64 1.36 2agaA16 LEU 157 HB3 -0.44 -0.03 -0.02 -0.04 1.64 1.11 2agaA16 LEU 157 HG -1.36 -0.05 -0.04 -0.04 1.64 0.15 2agaA16 LEU 157 HD13 -1.49 0.03 -0.07 -0.04 0.93 -0.65 2agaA16 LEU 157 HD23 -1.20 0.00 -0.14 -0.04 0.89 -0.49 2agaA16 ALA 158 H -0.07 0.45 -0.45 -0.55 8.40 7.78 2agaA16 ALA 158 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2agaA16 ALA 158 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 2agaA16 GLN 159 H 0.07 0.51 -0.17 -0.55 8.47 8.34 2agaA16 GLN 159 HA 0.07 0.04 0.40 -0.75 4.36 4.11 2agaA16 GLN 159 HB2 0.23 0.06 0.14 -0.04 2.15 2.54 2agaA16 GLN 159 HB3 0.12 -0.05 0.04 -0.04 2.02 2.09 2agaA16 GLN 159 HG2 0.07 0.04 0.15 -0.04 2.40 2.62 2agaA16 GLN 159 HG3 0.16 -0.05 0.05 -0.04 2.39 2.52 2agaA16 GLN 159 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2agaA16 GLN 159 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.73 2agaA16 LEU 160 H 0.10 0.55 -0.11 -0.55 8.37 8.37 2agaA16 LEU 160 HA 0.15 0.05 0.41 -0.75 4.35 4.20 2agaA16 LEU 160 HB2 0.19 -0.03 0.02 -0.04 1.64 1.79 2agaA16 LEU 160 HB3 0.22 0.04 0.04 -0.04 1.64 1.90 2agaA16 LEU 160 HG -0.09 0.33 0.05 -0.04 1.64 1.89 2agaA16 LEU 160 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 2agaA16 LEU 160 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 2agaA16 GLN 161 H 0.04 0.53 -0.35 -0.55 8.47 8.14 2agaA16 GLN 161 HA 0.27 -0.08 0.30 -0.75 4.36 4.10 2agaA16 GLN 161 HB2 0.07 0.07 0.25 -0.04 2.15 2.49 2agaA16 GLN 161 HB3 0.25 -0.00 -0.04 -0.04 2.02 2.18 2agaA16 GLN 161 HG2 -0.17 -0.17 0.03 -0.04 2.40 2.04 2agaA16 GLN 161 HG3 -0.02 0.06 -0.03 -0.04 2.39 2.35 2agaA16 GLN 161 HE21 0.15 -0.12 -0.09 -0.04 6.97 6.87 2agaA16 GLN 161 HE22 -0.28 0.22 -0.03 -0.04 7.69 7.56 2agaA16 GLN 162 H 0.08 0.75 -0.06 -0.55 8.47 8.70 2agaA16 GLN 162 HA 0.01 0.06 0.44 -0.75 4.36 4.12 2agaA16 GLN 162 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 2agaA16 GLN 162 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 2agaA16 GLN 162 HG2 0.04 0.21 0.06 -0.04 2.40 2.67 2agaA16 GLN 162 HG3 0.02 -0.09 0.00 -0.04 2.39 2.28 2agaA16 GLN 162 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 2agaA16 GLN 162 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.63 2agaA16 GLU 163 H 0.07 0.28 -0.45 -0.55 8.60 7.95 2agaA16 GLU 163 HA 0.01 0.02 0.50 -0.75 4.29 4.08 2agaA16 GLU 163 HB2 0.05 -0.11 0.08 -0.04 2.09 2.07 2agaA16 GLU 163 HB3 0.08 0.28 0.17 -0.04 1.99 2.47 2agaA16 GLU 163 HG2 0.09 -0.15 0.01 -0.04 2.34 2.25 2agaA16 GLU 163 HG3 0.06 0.29 -0.02 -0.04 2.34 2.62 2agaA16 GLY 164 H 0.07 0.36 -0.43 -0.55 8.43 7.89 2agaA16 GLY 164 HA2 -0.06 0.05 0.44 -0.51 4.01 3.93 2agaA16 GLY 164 HA3 0.00 -0.11 0.39 -0.51 4.01 3.78 2agaA16 TYR 165 H 0.10 0.09 0.05 -0.55 8.29 7.98 2agaA16 TYR 165 HA -0.05 -0.09 0.39 -0.75 4.56 4.05 2agaA16 TYR 165 HB2 -0.06 0.01 -0.57 -0.04 3.06 2.40 2agaA16 TYR 165 HB3 -0.09 -0.04 0.03 -0.04 2.98 2.84 2agaA16 TYR 165 HD2 -0.06 -0.05 0.04 -0.04 7.15 7.04 2agaA16 TYR 165 HE2 -0.05 -0.08 -0.02 -0.04 6.85 6.66 2agaA16 SER 166 H -0.12 0.07 0.02 -0.55 8.46 7.88 2agaA16 SER 166 HA -0.31 0.13 0.39 -0.75 4.49 3.95 2agaA16 SER 166 HB2 -0.00 0.08 -0.32 -0.04 3.95 3.67 2agaA16 SER 166 HB3 0.05 -0.08 0.38 -0.04 3.93 4.23 2agaA16 ILE 167 H -0.41 0.21 0.19 -0.55 8.25 7.69 2agaA16 ILE 167 HA 0.06 0.39 1.13 -0.75 4.18 5.01 2agaA16 ILE 167 HB 0.12 -0.14 0.13 -0.04 1.89 1.97 2agaA16 ILE 167 HG12 -0.03 0.12 -0.13 -0.04 1.49 1.41 2agaA16 ILE 167 HG13 -0.11 -0.33 -0.37 -0.04 1.21 0.37 2agaA16 ILE 167 HG23 -0.24 0.08 0.02 -0.04 0.93 0.75 2agaA16 ILE 167 HD13 -0.18 0.04 -0.02 -0.04 0.88 0.68 2agaA16 PHE 168 H 0.47 0.65 0.28 -0.55 8.34 9.19 2agaA16 PHE 168 HA 0.08 0.04 1.17 -0.75 4.62 5.15 2agaA16 PHE 168 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.08 2agaA16 PHE 168 HB3 -0.02 0.06 -0.24 -0.04 3.06 2.82 2agaA16 PHE 168 HD2 -0.05 0.05 -0.28 -0.04 7.28 6.97 2agaA16 PHE 168 HE2 -0.15 0.04 -0.21 -0.04 7.38 7.02 2agaA16 PHE 168 HZ -0.21 0.08 -0.06 -0.04 7.32 7.08 2agaA16 VAL 169 H 0.20 0.83 0.38 -0.55 8.24 9.10 2agaA16 VAL 169 HA 0.21 0.12 0.98 -0.75 4.13 4.69 2agaA16 VAL 169 HB 0.25 -0.05 0.02 -0.04 2.12 2.29 2agaA16 VAL 169 HG13 0.07 0.01 -0.26 -0.04 0.97 0.74 2agaA16 VAL 169 HG23 0.26 0.01 -0.05 -0.04 0.95 1.13 2agaA16 VAL 170 H 0.14 0.67 0.36 -0.55 8.24 8.87 2agaA16 VAL 170 HA 0.08 0.08 0.83 -0.75 4.13 4.36 2agaA16 VAL 170 HB 0.08 -0.03 0.22 -0.04 2.12 2.35 2agaA16 VAL 170 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2agaA16 VAL 170 HG23 0.08 -0.04 -0.13 -0.04 0.95 0.82 2agaA16 LYS 171 H 0.06 0.65 0.39 -0.55 8.42 8.96 2agaA16 LYS 171 HA 0.05 0.15 0.99 -0.75 4.32 4.75 2agaA16 LYS 171 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 2agaA16 LYS 171 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 2agaA16 LYS 171 HG2 0.04 0.04 -0.22 -0.04 1.46 1.28 2agaA16 LYS 171 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 2agaA16 LYS 171 HD2 -0.06 0.01 -0.15 -0.04 1.69 1.45 2agaA16 LYS 171 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.45 2agaA16 LYS 171 HE2 -0.13 -0.03 -0.09 -0.04 2.99 2.70 2agaA16 LYS 171 HE3 -0.05 0.00 -0.08 -0.04 2.99 2.82 2agaA16 GLY 172 H 0.04 0.27 0.19 -0.55 8.43 8.39 2agaA16 GLY 172 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 2agaA16 GLY 172 HA3 0.06 0.04 0.91 -0.51 4.01 4.51 2agaA16 ASP 173 H 0.07 0.22 -0.03 -0.55 8.40 8.12 2agaA16 ASP 173 HA 0.06 0.11 0.71 -0.75 4.63 4.76 2agaA16 ASP 173 HB2 0.09 0.03 0.04 -0.04 2.71 2.82 2agaA16 ASP 173 HB3 0.07 0.05 -0.08 -0.04 2.70 2.70 2agaA16 LEU 174 H 0.06 0.17 0.14 -0.55 8.37 8.20 2agaA16 LEU 174 HA 0.09 0.22 0.83 -0.75 4.35 4.74 2agaA16 LEU 174 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.53 2agaA16 LEU 174 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 2agaA16 LEU 174 HG 0.03 -0.09 -0.07 -0.04 1.64 1.47 2agaA16 LEU 174 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2agaA16 LEU 174 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2agaA16 PRO 175 HA 0.10 0.00 0.56 -0.51 4.44 4.60 2agaA16 PRO 175 HB2 0.23 0.16 0.09 -0.04 2.28 2.72 2agaA16 PRO 175 HB3 0.27 -0.02 0.14 -0.04 2.02 2.36 2agaA16 PRO 175 HG2 0.20 0.09 0.19 -0.04 2.03 2.46 2agaA16 PRO 175 HG3 0.67 0.03 0.14 -0.04 2.03 2.83 2agaA16 PRO 175 HD2 0.07 0.09 0.20 -0.04 3.68 4.00 2agaA16 PRO 175 HD3 0.20 0.25 0.25 -0.04 3.65 4.31 2agaA16 ASP 176 H 0.05 0.04 0.19 -0.55 8.40 8.13 2agaA16 ASP 176 HA 0.01 0.10 0.43 -0.75 4.63 4.41 2agaA16 ASP 176 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 2agaA16 ASP 176 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 2agaA16 CYS 177 H -0.03 0.14 0.26 -0.55 8.50 8.32 2agaA16 CYS 177 HA -0.08 0.21 0.75 -0.75 4.58 4.70 2agaA16 CYS 177 HB2 -0.14 -0.02 0.21 -0.04 2.97 2.98 2agaA16 CYS 177 HB3 -0.08 0.33 -0.20 -0.04 2.97 2.99 2agaA16 GLU 178 H -0.17 0.24 0.21 -0.55 8.60 8.33 2agaA16 GLU 178 HA -0.07 0.09 0.42 -0.75 4.29 3.98 2agaA16 GLU 178 HB2 -0.21 0.06 0.11 -0.04 2.09 2.01 2agaA16 GLU 178 HB3 -0.07 0.10 0.05 -0.04 1.99 2.03 2agaA16 GLU 178 HG2 -0.15 -0.05 0.10 -0.04 2.34 2.20 2agaA16 GLU 178 HG3 -0.33 -0.03 0.06 -0.04 2.34 2.00 2agaA16 ALA 179 H -0.10 0.18 -0.08 -0.55 8.40 7.86 2agaA16 ALA 179 HA -0.05 0.13 0.40 -0.75 4.34 4.06 2agaA16 ALA 179 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 2agaA16 ASP 180 H -0.06 0.16 -0.38 -0.55 8.40 7.56 2agaA16 ASP 180 HA -0.05 0.06 0.42 -0.75 4.63 4.30 2agaA16 ASP 180 HB2 -0.04 -0.11 0.23 -0.04 2.71 2.75 2agaA16 ASP 180 HB3 -0.03 0.19 0.18 -0.04 2.70 2.99 2agaA16 GLN 181 H -0.04 0.33 -0.21 -0.55 8.47 8.00 2agaA16 GLN 181 HA -0.02 0.05 0.46 -0.75 4.36 4.10 2agaA16 GLN 181 HB2 -0.02 0.12 0.17 -0.04 2.15 2.38 2agaA16 GLN 181 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 2agaA16 GLN 181 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 2agaA16 GLN 181 HG3 -0.02 -0.05 -0.05 -0.04 2.39 2.23 2agaA16 GLN 181 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2agaA16 GLN 181 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 2agaA16 LEU 182 H -0.03 0.31 -0.12 -0.55 8.37 7.98 2agaA16 LEU 182 HA -0.01 0.03 0.43 -0.75 4.35 4.05 2agaA16 LEU 182 HB2 -0.04 0.05 0.18 -0.04 1.64 1.79 2agaA16 LEU 182 HB3 -0.02 -0.20 0.13 -0.04 1.64 1.51 2agaA16 LEU 182 HG -0.00 0.19 -0.07 -0.04 1.64 1.71 2agaA16 LEU 182 HD13 0.04 -0.08 -0.19 -0.04 0.93 0.65 2agaA16 LEU 182 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2agaA16 LEU 183 H -0.04 0.41 -0.26 -0.55 8.37 7.94 2agaA16 LEU 183 HA -0.03 -0.08 0.38 -0.75 4.35 3.86 2agaA16 LEU 183 HB2 -0.04 -0.14 0.09 -0.04 1.64 1.51 2agaA16 LEU 183 HB3 -0.05 0.02 0.22 -0.04 1.64 1.79 2agaA16 LEU 183 HG -0.02 -0.04 0.01 -0.04 1.64 1.53 2agaA16 LEU 183 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2agaA16 LEU 183 HD23 -0.03 -0.00 0.14 -0.04 0.89 0.96 2agaA16 GLN 184 H -0.02 0.20 -0.41 -0.55 8.47 7.69 2agaA16 GLN 184 HA -0.01 0.14 0.41 -0.75 4.36 4.14 2agaA16 GLN 184 HB2 -0.01 -0.05 0.00 -0.04 2.15 2.04 2agaA16 GLN 184 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 2agaA16 GLN 184 HG2 -0.01 0.14 0.30 -0.04 2.40 2.79 2agaA16 GLN 184 HG3 -0.01 -0.04 -0.37 -0.04 2.39 1.93 2agaA16 GLN 184 HE21 -0.01 0.03 0.01 -0.04 6.97 6.95 2agaA16 GLN 184 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.59 2agaA16 MET 185 H -0.01 0.11 0.08 -0.55 8.47 8.11 2agaA16 MET 185 HA -0.01 -0.03 0.43 -0.75 4.52 4.16 2agaA16 MET 185 HB2 -0.01 -0.03 -0.23 -0.04 2.15 1.84 2agaA16 MET 185 HB3 -0.01 -0.01 0.30 -0.04 2.03 2.28 2agaA16 MET 185 HG2 -0.00 0.05 0.04 -0.04 2.63 2.68 2agaA16 MET 185 HG3 -0.01 -0.03 0.06 -0.04 2.56 2.54 2agaA16 MET 185 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2agaA16 ILE 186 H -0.01 0.50 0.58 -0.55 8.25 8.78 2agaA16 ILE 186 HA -0.00 -0.05 0.36 -0.75 4.18 3.73 2agaA16 ILE 186 HB -0.00 -0.14 0.12 -0.04 1.89 1.84 2agaA16 ILE 186 HG12 -0.00 0.19 -0.24 -0.04 1.49 1.40 2agaA16 ILE 186 HG13 -0.00 -0.03 -0.15 -0.04 1.21 0.99 2agaA16 ILE 186 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 2agaA16 ILE 186 HD13 -0.00 -0.06 -0.52 -0.04 0.88 0.26 2agaA16 ARG 187 H -0.00 0.23 0.21 -0.55 8.46 8.36 2agaA16 ARG 187 HA -0.00 0.19 0.47 -0.75 4.34 4.25 2agaA16 ARG 187 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 2agaA16 ARG 187 HB3 -0.00 0.24 -0.15 -0.04 1.80 1.85 2agaA16 ARG 187 HG2 0.00 -0.33 -0.16 -0.04 1.67 1.14 2agaA16 ARG 187 HG3 0.00 0.07 -0.13 -0.04 1.67 1.57 2agaA16 ARG 187 HD2 -0.00 0.08 -0.48 -0.04 3.22 2.78 2agaA16 ARG 187 HD3 0.00 -0.10 0.01 -0.04 3.22 3.09 2agaA16 VAL 188 H -0.00 0.20 0.08 -0.55 8.24 7.97 2agaA16 VAL 188 HA 0.00 0.16 0.53 -0.75 4.13 4.06 2agaA16 VAL 188 HB 0.00 0.04 0.15 -0.04 2.12 2.27 2agaA16 VAL 188 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2agaA16 VAL 188 HG23 0.00 -0.01 0.13 -0.04 0.95 1.03 2agaA16 GLN 189 H 0.00 0.52 -0.09 -0.55 8.47 8.36 2agaA16 GLN 189 HA 0.00 0.13 0.55 -0.75 4.36 4.29 2agaA16 GLN 189 HB2 0.00 0.11 -0.22 -0.04 2.15 2.00 2agaA16 GLN 189 HB3 0.00 -0.11 -0.13 -0.04 2.02 1.74 2agaA16 GLN 189 HG2 0.00 -0.03 -0.19 -0.04 2.40 2.14 2agaA16 GLN 189 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 2agaA16 GLN 189 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 2agaA16 GLN 189 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 2agaA16 GLN 190 H 0.00 0.08 0.01 -0.55 8.47 8.02 2agaA16 GLN 190 HA 0.00 0.30 0.84 -0.75 4.36 4.75 2agaA16 GLN 190 HB2 0.00 0.02 -0.09 -0.04 2.15 2.04 2agaA16 GLN 190 HB3 0.00 -0.00 0.04 -0.04 2.02 2.03 2agaA16 GLN 190 HG2 0.00 0.03 0.06 -0.04 2.40 2.46 2agaA16 GLN 190 HG3 0.01 -0.00 0.01 -0.04 2.39 2.36 2agaA16 GLN 190 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2agaA16 GLN 190 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68