============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 3 1.000 123.967 147.728 30.042 -99.200 -91.000 PHE 8 1.000 115.839 155.983 34.770 -99.200 -91.000 TRP 16 1.040 110.770 150.517 26.404 -99.200 -91.000 TRP6 16 1.020 112.692 150.672 25.038 -99.200 -91.000 PHE 27 1.000 120.158 143.840 15.099 -99.200 -91.000 TYR 32 0.840 122.557 137.978 4.918 -99.200 -91.000 PHE 36 1.000 129.292 131.957 7.867 -99.200 -91.000 TYR 43 0.840 132.813 134.684 27.533 -99.200 -91.000 TRP 45 1.040 127.621 147.339 30.184 -99.200 -91.000 TRP6 45 1.020 127.625 147.776 27.880 -99.200 -91.000 TYR 47 0.840 135.039 138.441 28.230 -99.200 -91.000 HIS 50 0.900 137.757 134.728 24.070 -99.200 -91.000 TRP 67 1.040 159.408 141.618 32.163 -99.200 -91.000 TRP6 67 1.020 157.866 143.023 31.070 -99.200 -91.000 PHE 82 1.000 116.596 153.618 17.117 -99.200 -91.000 TRP 87 1.040 100.588 163.440 18.280 -99.200 -91.000 TRP6 87 1.020 99.595 164.705 20.026 -99.200 -91.000 PHE 114 1.000 130.929 148.119 13.664 -99.200 -91.000 PHE 120 1.000 130.971 137.458 5.874 -99.200 -91.000 PHE 134 1.000 142.414 133.358 8.655 -99.200 -91.000 PHE 159 1.000 136.425 122.102 4.102 -99.200 -91.000 TYR 168 0.840 132.023 119.262 4.835 -99.200 -91.000 TRP 177 1.040 122.946 129.750 -5.758 -99.200 -91.000 TRP6 177 1.020 120.665 129.209 -6.029 -99.200 -91.000 PHE 180 1.000 127.931 130.117 -10.131 -99.200 -91.000 HIS 187 0.900 119.518 122.604 -17.993 -99.200 -91.000 TYR 188 0.840 118.344 117.145 -9.904 -99.200 -91.000 PHE 222 1.000 134.841 128.946 10.536 -99.200 -91.000 TYR 234 0.840 115.366 157.743 27.471 -99.200 -91.000 PHE 245 1.000 121.567 153.147 24.180 -99.200 -91.000 PHE 250 1.000 131.375 142.815 17.310 -99.200 -91.000 PHE 252 1.000 134.855 135.902 13.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dktA1 MET 4 HA -0.03 -0.09 0.24 -0.75 4.52 3.89 3dktA1 MET 4 HB2 -0.31 0.02 0.08 -0.04 2.15 1.90 3dktA1 MET 4 HB3 -0.16 -0.11 -0.02 -0.04 2.03 1.70 3dktA1 MET 4 HG2 -0.02 0.04 0.05 -0.04 2.63 2.66 3dktA1 MET 4 HG3 -0.03 0.03 0.03 -0.04 2.56 2.55 3dktA1 MET 4 HE3 0.21 -0.01 0.05 -0.04 2.10 2.30 3dktA1 GLU 5 H 0.04 0.08 0.09 -0.55 8.60 8.27 3dktA1 GLU 5 HA -0.07 0.13 0.14 -0.75 4.29 3.73 3dktA1 GLU 5 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 3dktA1 GLU 5 HB3 0.09 0.03 -0.09 -0.04 1.99 1.98 3dktA1 GLU 5 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 3dktA1 GLU 5 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 3dktA1 PHE 6 H 0.18 0.00 -0.17 -0.55 8.34 7.80 3dktA1 PHE 6 HA 0.01 0.10 0.32 -0.75 4.62 4.29 3dktA1 PHE 6 HB2 -0.07 0.04 -0.02 -0.04 3.15 3.05 3dktA1 PHE 6 HB3 -0.06 -0.01 0.04 -0.04 3.06 2.99 3dktA1 PHE 6 HD2 -0.36 -0.03 -0.10 -0.04 7.28 6.75 3dktA1 PHE 6 HE2 -0.92 0.01 -0.05 -0.04 7.38 6.38 3dktA1 PHE 6 HZ -0.70 0.03 -0.04 -0.04 7.32 6.57 3dktA1 LEU 7 H -1.63 0.09 -0.13 -0.55 8.37 6.15 3dktA1 LEU 7 HA -0.01 -0.01 0.52 -0.75 4.35 4.10 3dktA1 LEU 7 HB2 -0.45 0.07 0.15 -0.04 1.64 1.37 3dktA1 LEU 7 HB3 -0.41 -0.11 -0.04 -0.04 1.64 1.04 3dktA1 LEU 7 HG -1.74 -0.10 0.01 -0.04 1.64 -0.22 3dktA1 LEU 7 HD13 -0.49 0.07 -0.01 -0.04 0.93 0.46 3dktA1 LEU 7 HD23 -0.39 -0.01 -0.18 -0.04 0.89 0.26 3dktA1 LYS 8 H 0.21 0.18 0.24 -0.55 8.42 8.50 3dktA1 LYS 8 HA 0.17 0.23 0.02 -0.75 4.32 3.99 3dktA1 LYS 8 HB2 0.32 0.03 0.27 -0.04 1.87 2.45 3dktA1 LYS 8 HB3 0.42 -0.07 0.16 -0.04 1.79 2.25 3dktA1 LYS 8 HG2 0.15 0.27 0.15 -0.04 1.46 1.99 3dktA1 LYS 8 HG3 0.16 -0.02 0.24 -0.04 1.46 1.80 3dktA1 LYS 8 HD2 -0.10 -0.03 0.08 -0.04 1.69 1.60 3dktA1 LYS 8 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 3dktA1 LYS 8 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 3dktA1 LYS 8 HE3 0.10 0.02 0.07 -0.04 2.99 3.14 3dktA1 ARG 9 H -0.11 0.89 0.44 -0.55 8.46 9.13 3dktA1 ARG 9 HA 0.20 -0.04 0.11 -0.75 4.34 3.85 3dktA1 ARG 9 HB2 -0.47 0.06 0.08 -0.04 1.90 1.53 3dktA1 ARG 9 HB3 -1.04 -0.04 0.03 -0.04 1.80 0.71 3dktA1 ARG 9 HG2 -0.43 -0.17 0.01 -0.04 1.67 1.04 3dktA1 ARG 9 HG3 -0.35 0.35 0.04 -0.04 1.67 1.66 3dktA1 ARG 9 HD2 -0.56 0.23 0.18 -0.04 3.22 3.02 3dktA1 ARG 9 HD3 -0.55 0.05 0.08 -0.04 3.22 2.77 3dktA1 SER 10 H -0.12 0.16 -0.16 -0.55 8.46 7.79 3dktA1 SER 10 HA -0.14 0.09 0.37 -0.75 4.49 4.06 3dktA1 SER 10 HB2 -0.48 0.02 -0.01 -0.04 3.95 3.44 3dktA1 SER 10 HB3 -0.25 0.00 0.08 -0.04 3.93 3.72 3dktA1 PHE 11 H 0.05 0.28 -0.50 -0.55 8.34 7.61 3dktA1 PHE 11 HA -0.11 0.12 0.50 -0.75 4.62 4.38 3dktA1 PHE 11 HB2 -0.11 0.17 0.02 -0.04 3.15 3.19 3dktA1 PHE 11 HB3 -0.08 -0.05 0.08 -0.04 3.06 2.97 3dktA1 PHE 11 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 3dktA1 PHE 11 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 3dktA1 PHE 11 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3dktA1 ALA 12 H -0.13 0.35 -0.29 -0.55 8.40 7.78 3dktA1 ALA 12 HA -0.88 0.09 0.64 -0.75 4.34 3.43 3dktA1 ALA 12 HB3 0.06 -0.00 0.00 -0.04 1.41 1.43 3dktA1 PRO 13 HA -0.05 0.14 0.33 -0.51 4.44 4.35 3dktA1 PRO 13 HB2 -0.02 -0.07 0.18 -0.04 2.28 2.32 3dktA1 PRO 13 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3dktA1 PRO 13 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 3dktA1 PRO 13 HG3 0.03 0.12 0.06 -0.04 2.03 2.20 3dktA1 PRO 13 HD2 0.04 -0.00 0.06 -0.04 3.68 3.73 3dktA1 PRO 13 HD3 -0.12 0.24 0.26 -0.04 3.65 4.00 3dktA1 LEU 14 H -0.06 0.81 0.03 -0.55 8.37 8.61 3dktA1 LEU 14 HA -0.16 0.09 0.94 -0.75 4.35 4.47 3dktA1 LEU 14 HB2 -0.67 0.11 -0.10 -0.04 1.64 0.94 3dktA1 LEU 14 HB3 -0.52 -0.09 -0.10 -0.04 1.64 0.89 3dktA1 LEU 14 HG -0.30 -0.08 -0.67 -0.04 1.64 0.55 3dktA1 LEU 14 HD13 -1.12 0.01 -0.17 -0.04 0.93 -0.40 3dktA1 LEU 14 HD23 -0.28 0.01 -0.14 -0.04 0.89 0.43 3dktA1 THR 15 H -0.09 0.05 0.09 -0.55 8.28 7.78 3dktA1 THR 15 HA 0.00 0.21 0.40 -0.75 4.39 4.25 3dktA1 THR 15 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 3dktA1 THR 15 HG23 -0.05 0.05 0.02 -0.04 1.22 1.20 3dktA1 GLU 16 H 0.03 0.19 0.15 -0.55 8.60 8.42 3dktA1 GLU 16 HA 0.11 0.16 0.58 -0.75 4.29 4.39 3dktA1 GLU 16 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 3dktA1 GLU 16 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 3dktA1 GLU 16 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 3dktA1 GLU 16 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 3dktA1 LYS 17 H 0.01 0.14 -0.02 -0.55 8.42 8.00 3dktA1 LYS 17 HA 0.02 0.10 0.26 -0.75 4.32 3.95 3dktA1 LYS 17 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.75 3dktA1 LYS 17 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.80 3dktA1 LYS 17 HG2 -0.00 -0.09 0.07 -0.04 1.46 1.40 3dktA1 LYS 17 HG3 -0.01 0.08 0.01 -0.04 1.46 1.49 3dktA1 LYS 17 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 3dktA1 LYS 17 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.68 3dktA1 LYS 17 HE2 0.00 0.06 -0.02 -0.04 2.99 2.98 3dktA1 LYS 17 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.87 3dktA1 GLN 18 H -0.01 -0.04 -0.53 -0.55 8.47 7.34 3dktA1 GLN 18 HA -0.05 0.07 0.28 -0.75 4.36 3.91 3dktA1 GLN 18 HB2 -0.12 -0.03 0.05 -0.04 2.15 2.01 3dktA1 GLN 18 HB3 -0.21 0.03 -0.08 -0.04 2.02 1.72 3dktA1 GLN 18 HG2 -0.09 0.06 -0.03 -0.04 2.40 2.29 3dktA1 GLN 18 HG3 -0.07 -0.02 -0.04 -0.04 2.39 2.22 3dktA1 GLN 18 HE21 -0.10 0.04 -0.12 -0.04 6.97 6.74 3dktA1 GLN 18 HE22 -0.09 0.22 -0.28 -0.04 7.69 7.50 3dktA1 TRP 19 H 0.12 0.64 -0.10 -0.55 7.97 8.08 3dktA1 TRP 19 HA -0.01 -0.02 0.35 -0.75 4.62 4.18 3dktA1 TRP 19 HB2 -0.04 0.17 0.18 -0.04 3.23 3.49 3dktA1 TRP 19 HB3 -0.04 -0.02 -0.04 -0.04 3.23 3.09 3dktA1 TRP 19 HD1 -0.07 0.12 -0.09 -0.04 7.22 7.15 3dktA1 TRP 19 HE1 -0.10 0.30 0.05 -0.04 10.20 10.41 3dktA1 TRP 19 HE3 -0.02 -0.09 0.07 -0.04 7.59 7.50 3dktA1 TRP 19 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 3dktA1 TRP 19 HZ3 -0.02 -0.04 -0.09 -0.04 7.13 6.93 3dktA1 TRP 19 HH2 -0.07 0.02 -0.29 -0.04 7.19 6.82 3dktA1 GLN 20 H 0.18 0.58 -0.12 -0.55 8.47 8.56 3dktA1 GLN 20 HA 0.13 0.01 0.34 -0.75 4.36 4.09 3dktA1 GLN 20 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 3dktA1 GLN 20 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 3dktA1 GLN 20 HG2 0.05 0.11 -0.04 -0.04 2.40 2.48 3dktA1 GLN 20 HG3 0.04 0.01 -0.25 -0.04 2.39 2.14 3dktA1 GLN 20 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 3dktA1 GLN 20 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 3dktA1 GLU 21 H 0.07 0.41 -0.44 -0.55 8.60 8.09 3dktA1 GLU 21 HA 0.03 0.06 0.60 -0.75 4.29 4.22 3dktA1 GLU 21 HB2 0.01 0.09 0.09 -0.04 2.09 2.24 3dktA1 GLU 21 HB3 0.00 0.06 0.15 -0.04 1.99 2.17 3dktA1 GLU 21 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3dktA1 GLU 21 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.12 3dktA1 ILE 22 H 0.07 0.55 -0.02 -0.55 8.25 8.29 3dktA1 ILE 22 HA 0.05 -0.01 0.52 -0.75 4.18 3.99 3dktA1 ILE 22 HB 0.15 0.23 0.22 -0.04 1.89 2.45 3dktA1 ILE 22 HG12 0.01 -0.10 0.01 -0.04 1.49 1.37 3dktA1 ILE 22 HG13 -0.06 0.09 0.05 -0.04 1.21 1.26 3dktA1 ILE 22 HG23 0.20 -0.02 -0.16 -0.04 0.93 0.90 3dktA1 ILE 22 HD13 -0.36 -0.02 -0.08 -0.04 0.88 0.38 3dktA1 ASP 23 H 0.19 0.60 -0.01 -0.55 8.40 8.64 3dktA1 ASP 23 HA 0.13 0.00 0.33 -0.75 4.63 4.34 3dktA1 ASP 23 HB2 0.11 0.04 0.15 -0.04 2.71 2.96 3dktA1 ASP 23 HB3 0.05 0.00 -0.04 -0.04 2.70 2.67 3dktA1 ASN 24 H 0.06 0.48 -0.30 -0.55 8.53 8.23 3dktA1 ASN 24 HA 0.03 0.02 0.30 -0.75 4.76 4.36 3dktA1 ASN 24 HB2 0.03 0.10 0.16 -0.04 2.88 3.12 3dktA1 ASN 24 HB3 0.02 -0.04 0.01 -0.04 2.79 2.73 3dktA1 ASN 24 HD21 0.02 -0.08 -0.00 -0.04 7.03 6.92 3dktA1 ASN 24 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 3dktA1 ARG 25 H 0.03 0.42 -0.25 -0.55 8.46 8.11 3dktA1 ARG 25 HA -0.00 0.03 0.47 -0.75 4.34 4.08 3dktA1 ARG 25 HB2 0.01 0.17 0.20 -0.04 1.90 2.24 3dktA1 ARG 25 HB3 0.00 0.05 0.14 -0.04 1.80 1.96 3dktA1 ARG 25 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.63 3dktA1 ARG 25 HG3 -0.04 -0.06 -0.06 -0.04 1.67 1.47 3dktA1 ARG 25 HD2 -0.02 0.01 0.17 -0.04 3.22 3.34 3dktA1 ARG 25 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 3dktA1 ALA 26 H 0.04 0.51 -0.15 -0.55 8.40 8.25 3dktA1 ALA 26 HA -0.09 -0.03 0.38 -0.75 4.34 3.85 3dktA1 ALA 26 HB3 0.11 0.03 0.04 -0.04 1.41 1.54 3dktA1 ARG 27 H 0.07 0.57 -0.15 -0.55 8.46 8.39 3dktA1 ARG 27 HA 0.15 0.00 0.40 -0.75 4.34 4.14 3dktA1 ARG 27 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 3dktA1 ARG 27 HB3 0.04 0.09 0.11 -0.04 1.80 2.00 3dktA1 ARG 27 HG2 0.03 -0.00 -0.16 -0.04 1.67 1.50 3dktA1 ARG 27 HG3 0.03 -0.03 0.02 -0.04 1.67 1.66 3dktA1 ARG 27 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 3dktA1 ARG 27 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 3dktA1 GLU 28 H 0.02 0.53 -0.22 -0.55 8.60 8.39 3dktA1 GLU 28 HA 0.00 0.02 0.37 -0.75 4.29 3.93 3dktA1 GLU 28 HB2 -0.01 0.20 0.22 -0.04 2.09 2.45 3dktA1 GLU 28 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.84 3dktA1 GLU 28 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 3dktA1 GLU 28 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 3dktA1 ILE 29 H -0.05 0.33 -0.26 -0.55 8.25 7.72 3dktA1 ILE 29 HA -0.07 0.08 0.49 -0.75 4.18 3.92 3dktA1 ILE 29 HB -0.24 0.06 0.16 -0.04 1.89 1.82 3dktA1 ILE 29 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.35 3dktA1 ILE 29 HG13 -0.08 0.16 0.05 -0.04 1.21 1.30 3dktA1 ILE 29 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.51 3dktA1 ILE 29 HD13 -0.12 -0.02 0.02 -0.04 0.88 0.72 3dktA1 PHE 30 H -0.10 0.60 0.05 -0.55 8.34 8.34 3dktA1 PHE 30 HA -0.04 -0.06 0.34 -0.75 4.62 4.10 3dktA1 PHE 30 HB2 -0.03 0.16 0.12 -0.04 3.15 3.36 3dktA1 PHE 30 HB3 -0.04 -0.02 -0.08 -0.04 3.06 2.88 3dktA1 PHE 30 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 3dktA1 PHE 30 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 3dktA1 PHE 30 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 3dktA1 LYS 31 H 0.07 0.46 -0.49 -0.55 8.42 7.90 3dktA1 LYS 31 HA 0.02 0.01 0.35 -0.75 4.32 3.94 3dktA1 LYS 31 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.83 3dktA1 LYS 31 HB3 0.02 0.22 0.12 -0.04 1.79 2.11 3dktA1 LYS 31 HG2 -0.02 0.28 0.09 -0.04 1.46 1.77 3dktA1 LYS 31 HG3 -0.02 -0.06 -0.22 -0.04 1.46 1.12 3dktA1 LYS 31 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 3dktA1 LYS 31 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 3dktA1 LYS 31 HE2 -0.02 0.09 0.05 -0.04 2.99 3.07 3dktA1 LYS 31 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3dktA1 THR 32 H -0.05 0.40 -0.22 -0.55 8.28 7.87 3dktA1 THR 32 HA -0.14 0.19 0.72 -0.75 4.39 4.40 3dktA1 THR 32 HB -0.11 -0.05 0.14 -0.04 4.32 4.25 3dktA1 THR 32 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 3dktA1 GLN 33 H -0.09 0.28 -0.21 -0.55 8.47 7.89 3dktA1 GLN 33 HA -0.36 0.17 0.87 -0.75 4.36 4.29 3dktA1 GLN 33 HB2 -0.08 0.14 -0.10 -0.04 2.15 2.07 3dktA1 GLN 33 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.92 3dktA1 GLN 33 HG2 -0.07 0.03 -0.24 -0.04 2.40 2.08 3dktA1 GLN 33 HG3 -0.05 -0.07 -0.06 -0.04 2.39 2.17 3dktA1 GLN 33 HE21 0.26 -0.06 0.03 -0.04 6.97 7.16 3dktA1 GLN 33 HE22 0.03 0.07 -0.07 -0.04 7.69 7.68 3dktA1 LEU 34 H -0.05 0.42 -0.11 -0.55 8.37 8.08 3dktA1 LEU 34 HA 0.10 0.09 0.69 -0.75 4.35 4.48 3dktA1 LEU 34 HB2 0.02 0.27 0.16 -0.04 1.64 2.05 3dktA1 LEU 34 HB3 0.01 -0.16 0.19 -0.04 1.64 1.63 3dktA1 LEU 34 HG 0.32 -0.02 0.03 -0.04 1.64 1.93 3dktA1 LEU 34 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 3dktA1 LEU 34 HD23 0.09 -0.00 0.03 -0.04 0.89 0.97 3dktA1 TYR 35 H 0.12 0.44 -0.67 -0.55 8.29 7.62 3dktA1 TYR 35 HA 0.13 0.11 0.16 -0.75 4.56 4.21 3dktA1 TYR 35 HB2 0.21 -0.03 -0.02 -0.04 3.06 3.18 3dktA1 TYR 35 HB3 0.26 0.00 -0.09 -0.04 2.98 3.10 3dktA1 TYR 35 HD2 0.08 0.04 -0.01 -0.04 7.15 7.22 3dktA1 TYR 35 HE2 0.01 0.08 0.12 -0.04 6.85 7.02 3dktA1 GLY 36 H 0.17 0.03 -0.52 -0.55 8.43 7.56 3dktA1 GLY 36 HA2 -0.23 0.05 0.31 -0.51 4.01 3.63 3dktA1 GLY 36 HA3 -0.16 0.00 0.20 -0.51 4.01 3.54 3dktA1 ARG 37 H -0.04 0.36 -0.10 -0.55 8.46 8.13 3dktA1 ARG 37 HA -0.12 0.05 0.21 -0.75 4.34 3.73 3dktA1 ARG 37 HB2 -0.03 0.10 -0.00 -0.04 1.90 1.93 3dktA1 ARG 37 HB3 -0.04 0.00 0.04 -0.04 1.80 1.76 3dktA1 ARG 37 HG2 -0.06 -0.03 -0.07 -0.04 1.67 1.47 3dktA1 ARG 37 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 3dktA1 ARG 37 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.16 3dktA1 ARG 37 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 3dktA1 LYS 38 H 0.07 0.26 -0.53 -0.55 8.42 7.66 3dktA1 LYS 38 HA 0.05 0.04 0.31 -0.75 4.32 3.97 3dktA1 LYS 38 HB2 0.29 0.09 -0.01 -0.04 1.87 2.20 3dktA1 LYS 38 HB3 0.13 -0.05 0.04 -0.04 1.79 1.88 3dktA1 LYS 38 HG2 0.01 0.04 -0.07 -0.04 1.46 1.39 3dktA1 LYS 38 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 3dktA1 LYS 38 HD2 0.13 -0.03 -0.05 -0.04 1.69 1.71 3dktA1 LYS 38 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3dktA1 LYS 38 HE2 -0.13 0.09 -0.01 -0.04 2.99 2.89 3dktA1 LYS 38 HE3 -0.41 -0.09 -0.26 -0.04 2.99 2.19 3dktA1 PHE 39 H -0.14 0.11 -0.43 -0.55 8.34 7.33 3dktA1 PHE 39 HA 0.03 0.18 0.79 -0.75 4.62 4.85 3dktA1 PHE 39 HB2 0.01 -0.06 -0.04 -0.04 3.15 3.02 3dktA1 PHE 39 HB3 0.02 -0.00 -0.31 -0.04 3.06 2.72 3dktA1 PHE 39 HD2 -0.06 -0.02 -0.21 -0.04 7.28 6.95 3dktA1 PHE 39 HE2 -0.10 -0.02 -0.15 -0.04 7.38 7.06 3dktA1 PHE 39 HZ -0.22 -0.07 -0.14 -0.04 7.32 6.85 3dktA1 VAL 40 H -0.61 0.21 0.14 -0.55 8.24 7.42 3dktA1 VAL 40 HA 0.06 0.05 0.87 -0.75 4.13 4.35 3dktA1 VAL 40 HB 0.10 0.31 0.21 -0.04 2.12 2.71 3dktA1 VAL 40 HG13 -0.56 -0.00 -0.01 -0.04 0.97 0.35 3dktA1 VAL 40 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 3dktA1 ASP 41 H 0.07 0.19 0.25 -0.55 8.40 8.35 3dktA1 ASP 41 HA 0.01 0.28 0.98 -0.75 4.63 5.15 3dktA1 ASP 41 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 3dktA1 ASP 41 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 3dktA1 VAL 42 H 0.00 0.19 0.20 -0.55 8.24 8.09 3dktA1 VAL 42 HA 0.04 0.31 0.99 -0.75 4.13 4.71 3dktA1 VAL 42 HB 0.00 -0.02 0.07 -0.04 2.12 2.12 3dktA1 VAL 42 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.79 3dktA1 VAL 42 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 3dktA1 GLU 43 H 0.07 0.53 0.29 -0.55 8.60 8.94 3dktA1 GLU 43 HA 0.01 0.14 1.02 -0.75 4.29 4.71 3dktA1 GLU 43 HB2 0.14 -0.03 0.17 -0.04 2.09 2.33 3dktA1 GLU 43 HB3 0.26 0.08 0.09 -0.04 1.99 2.38 3dktA1 GLU 43 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 3dktA1 GLU 43 HG3 0.04 -0.05 -0.17 -0.04 2.34 2.12 3dktA1 GLY 44 H -0.04 0.17 0.02 -0.55 8.43 8.03 3dktA1 GLY 44 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.72 3dktA1 GLY 44 HA3 -0.10 0.03 0.25 -0.51 4.01 3.68 3dktA1 PRO 45 HA 0.08 0.04 0.06 -0.51 4.44 4.11 3dktA1 PRO 45 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 3dktA1 PRO 45 HB3 0.07 -0.11 0.05 -0.04 2.02 1.99 3dktA1 PRO 45 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 3dktA1 PRO 45 HG3 0.02 -0.03 0.05 -0.04 2.03 2.02 3dktA1 PRO 45 HD2 -0.04 0.12 0.11 -0.04 3.68 3.83 3dktA1 PRO 45 HD3 -0.02 0.06 0.17 -0.04 3.65 3.82 3dktA1 TYR 46 H 0.20 0.42 0.35 -0.55 8.29 8.70 3dktA1 TYR 46 HA -0.16 0.08 0.56 -0.75 4.56 4.29 3dktA1 TYR 46 HB2 -0.36 0.06 0.24 -0.04 3.06 2.95 3dktA1 TYR 46 HB3 -0.91 -0.13 0.11 -0.04 2.98 2.01 3dktA1 TYR 46 HD2 -0.31 0.15 0.11 -0.04 7.15 7.06 3dktA1 TYR 46 HE2 -0.04 -0.06 0.01 -0.04 6.85 6.72 3dktA1 GLY 47 H 0.14 0.69 -0.08 -0.55 8.43 8.63 3dktA1 GLY 47 HA2 0.15 -0.01 0.25 -0.51 4.01 3.88 3dktA1 GLY 47 HA3 0.11 0.18 0.79 -0.51 4.01 4.58 3dktA1 TRP 48 H 0.31 0.15 0.08 -0.55 7.97 7.96 3dktA1 TRP 48 HA -0.01 0.04 0.25 -0.75 4.62 4.14 3dktA1 TRP 48 HB2 -0.17 -0.02 0.11 -0.04 3.23 3.11 3dktA1 TRP 48 HB3 -0.21 -0.01 0.04 -0.04 3.23 3.02 3dktA1 TRP 48 HD1 -0.48 -0.01 -0.09 -0.04 7.22 6.60 3dktA1 TRP 48 HE1 -0.38 0.01 -0.05 -0.04 10.20 9.74 3dktA1 TRP 48 HE3 0.02 -0.06 0.01 -0.04 7.59 7.52 3dktA1 TRP 48 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 3dktA1 TRP 48 HZ3 0.13 0.01 -0.11 -0.04 7.13 7.13 3dktA1 TRP 48 HH2 0.12 0.02 -0.02 -0.04 7.19 7.26 3dktA1 GLU 49 H 0.06 -0.03 -0.57 -0.55 8.60 7.52 3dktA1 GLU 49 HA -0.37 0.30 0.96 -0.75 4.29 4.42 3dktA1 GLU 49 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 3dktA1 GLU 49 HB3 -0.10 -0.03 -0.10 -0.04 1.99 1.71 3dktA1 GLU 49 HG2 0.05 -0.09 -0.04 -0.04 2.34 2.21 3dktA1 GLU 49 HG3 0.03 0.06 -0.15 -0.04 2.34 2.24 3dktA1 TYR 50 H 0.15 0.17 -0.17 -0.55 8.29 7.89 3dktA1 TYR 50 HA -0.04 -0.03 0.40 -0.75 4.56 4.13 3dktA1 TYR 50 HB2 0.07 0.08 -0.10 -0.04 3.06 3.07 3dktA1 TYR 50 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.75 3dktA1 TYR 50 HD2 -0.04 -0.03 -0.12 -0.04 7.15 6.91 3dktA1 TYR 50 HE2 -0.25 -0.02 -0.09 -0.04 6.85 6.45 3dktA1 ALA 51 H -0.31 0.01 0.20 -0.55 8.40 7.76 3dktA1 ALA 51 HA -0.20 0.26 0.91 -0.75 4.34 4.56 3dktA1 ALA 51 HB3 -0.15 0.02 0.05 -0.04 1.41 1.29 3dktA1 ALA 52 H -0.56 0.17 0.14 -0.55 8.40 7.60 3dktA1 ALA 52 HA -0.26 0.15 0.35 -0.75 4.34 3.83 3dktA1 ALA 52 HB3 -0.16 -0.00 -0.18 -0.04 1.41 1.02 3dktA1 HIS 53 H -0.10 0.41 -0.05 -0.55 8.41 8.13 3dktA1 HIS 53 HA -0.21 0.17 0.68 -0.75 4.63 4.52 3dktA1 HIS 53 HB2 -0.07 -0.03 -0.09 -0.04 3.26 3.03 3dktA1 HIS 53 HB3 -0.08 0.04 0.03 -0.04 3.20 3.15 3dktA1 HIS 53 HD2 -0.03 0.02 -0.28 -0.04 6.97 6.63 3dktA1 HIS 53 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.68 3dktA1 PRO 54 HA -0.11 0.02 0.44 -0.51 4.44 4.28 3dktA1 PRO 54 HB2 -0.16 0.04 0.00 -0.04 2.28 2.13 3dktA1 PRO 54 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 3dktA1 PRO 54 HG2 -0.13 0.04 0.07 -0.04 2.03 1.97 3dktA1 PRO 54 HG3 -0.12 0.04 0.06 -0.04 2.03 1.96 3dktA1 PRO 54 HD2 -0.65 0.11 0.18 -0.04 3.68 3.28 3dktA1 PRO 54 HD3 -0.23 0.19 0.29 -0.04 3.65 3.85 3dktA1 LEU 55 H -0.04 0.52 0.38 -0.55 8.37 8.68 3dktA1 LEU 55 HA 0.03 0.19 0.74 -0.75 4.35 4.56 3dktA1 LEU 55 HB2 -0.00 0.03 -0.26 -0.04 1.64 1.37 3dktA1 LEU 55 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.42 3dktA1 LEU 55 HG 0.06 0.04 -0.15 -0.04 1.64 1.55 3dktA1 LEU 55 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.64 3dktA1 LEU 55 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 3dktA1 GLY 56 H -0.03 0.09 0.11 -0.55 8.43 8.07 3dktA1 GLY 56 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.72 3dktA1 GLY 56 HA3 -0.01 0.13 0.34 -0.51 4.01 3.96 3dktA1 GLU 57 H -0.01 0.17 0.18 -0.55 8.60 8.39 3dktA1 GLU 57 HA -0.00 0.17 0.68 -0.75 4.29 4.39 3dktA1 GLU 57 HB2 -0.00 -0.07 -0.05 -0.04 2.09 1.93 3dktA1 GLU 57 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 3dktA1 GLU 57 HG2 0.00 0.00 0.08 -0.04 2.34 2.38 3dktA1 GLU 57 HG3 0.00 0.14 -0.45 -0.04 2.34 1.99 3dktA1 VAL 58 H -0.00 0.18 0.18 -0.55 8.24 8.04 3dktA1 VAL 58 HA 0.01 0.33 1.02 -0.75 4.13 4.74 3dktA1 VAL 58 HB -0.00 -0.05 -0.17 -0.04 2.12 1.86 3dktA1 VAL 58 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 3dktA1 VAL 58 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 3dktA1 GLU 59 H 0.01 0.48 0.22 -0.55 8.60 8.77 3dktA1 GLU 59 HA -0.03 0.18 0.91 -0.75 4.29 4.59 3dktA1 GLU 59 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.06 3dktA1 GLU 59 HB3 -0.00 -0.25 0.27 -0.04 1.99 1.97 3dktA1 GLU 59 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 3dktA1 GLU 59 HG3 -0.06 0.13 -0.06 -0.04 2.34 2.31 3dktA1 VAL 60 H -0.07 0.18 -0.03 -0.55 8.24 7.78 3dktA1 VAL 60 HA -0.16 0.02 0.35 -0.75 4.13 3.60 3dktA1 VAL 60 HB -0.12 0.02 -0.00 -0.04 2.12 1.98 3dktA1 VAL 60 HG13 -0.12 -0.02 0.04 -0.04 0.97 0.82 3dktA1 VAL 60 HG23 -0.06 0.01 0.06 -0.04 0.95 0.92 3dktA1 LEU 61 H -0.52 0.48 0.37 -0.55 8.37 8.15 3dktA1 LEU 61 HA -0.34 0.13 0.82 -0.75 4.35 4.21 3dktA1 LEU 61 HB2 -1.01 0.02 0.10 -0.04 1.64 0.71 3dktA1 LEU 61 HB3 -1.27 -0.05 0.24 -0.04 1.64 0.51 3dktA1 LEU 61 HG -0.22 -0.04 0.07 -0.04 1.64 1.41 3dktA1 LEU 61 HD13 -0.14 0.09 -0.09 -0.04 0.93 0.74 3dktA1 LEU 61 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.85 3dktA1 SER 62 H -0.32 0.22 0.13 -0.55 8.46 7.95 3dktA1 SER 62 HA -0.26 0.13 0.97 -0.75 4.49 4.58 3dktA1 SER 62 HB2 -0.14 0.10 0.08 -0.04 3.95 3.95 3dktA1 SER 62 HB3 -0.69 0.12 -0.08 -0.04 3.93 3.24 3dktA1 ASP 63 H -0.07 0.10 0.17 -0.55 8.40 8.06 3dktA1 ASP 63 HA -0.06 0.18 0.65 -0.75 4.63 4.64 3dktA1 ASP 63 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 3dktA1 ASP 63 HB3 -0.02 0.00 0.20 -0.04 2.70 2.84 3dktA1 GLU 64 H -0.02 0.18 0.16 -0.55 8.60 8.37 3dktA1 GLU 64 HA -0.01 0.25 0.72 -0.75 4.29 4.49 3dktA1 GLU 64 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 3dktA1 GLU 64 HB3 -0.01 0.06 0.16 -0.04 1.99 2.15 3dktA1 GLU 64 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 3dktA1 GLU 64 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 3dktA1 ASN 65 H -0.01 -0.12 -0.28 -0.55 8.53 7.57 3dktA1 ASN 65 HA 0.00 0.13 0.54 -0.75 4.76 4.68 3dktA1 ASN 65 HB2 0.00 -0.10 0.04 -0.04 2.88 2.79 3dktA1 ASN 65 HB3 0.01 0.04 -0.04 -0.04 2.79 2.76 3dktA1 ASN 65 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 3dktA1 ASN 65 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 3dktA1 GLU 66 H 0.01 0.15 -0.39 -0.55 8.60 7.83 3dktA1 GLU 66 HA 0.04 0.11 0.71 -0.75 4.29 4.41 3dktA1 GLU 66 HB2 0.06 0.09 -0.11 -0.04 2.09 2.08 3dktA1 GLU 66 HB3 0.11 -0.01 -0.06 -0.04 1.99 1.98 3dktA1 GLU 66 HG2 0.09 0.04 -0.02 -0.04 2.34 2.41 3dktA1 GLU 66 HG3 0.04 -0.14 -0.11 -0.04 2.34 2.08 3dktA1 VAL 67 H 0.05 0.06 0.09 -0.55 8.24 7.88 3dktA1 VAL 67 HA 0.03 0.20 0.57 -0.75 4.13 4.17 3dktA1 VAL 67 HB 0.02 0.05 0.04 -0.04 2.12 2.19 3dktA1 VAL 67 HG13 0.03 -0.03 0.10 -0.04 0.97 1.04 3dktA1 VAL 67 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 3dktA1 VAL 68 H 0.07 0.01 0.02 -0.55 8.24 7.80 3dktA1 VAL 68 HA 0.07 0.13 0.62 -0.75 4.13 4.20 3dktA1 VAL 68 HB 0.09 0.06 0.09 -0.04 2.12 2.33 3dktA1 VAL 68 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 3dktA1 VAL 68 HG23 0.07 -0.02 0.11 -0.04 0.95 1.06 3dktA1 LYS 69 H 0.08 0.30 -0.02 -0.55 8.42 8.23 3dktA1 LYS 69 HA 0.08 0.03 0.33 -0.75 4.32 4.00 3dktA1 LYS 69 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.76 3dktA1 LYS 69 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 3dktA1 LYS 69 HG2 0.04 0.14 0.02 -0.04 1.46 1.62 3dktA1 LYS 69 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 3dktA1 LYS 69 HD2 0.02 0.17 -0.12 -0.04 1.69 1.71 3dktA1 LYS 69 HD3 0.01 0.00 0.04 -0.04 1.68 1.68 3dktA1 LYS 69 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.83 3dktA1 LYS 69 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 3dktA1 TRP 70 H -0.21 0.15 0.16 -0.55 7.97 7.52 3dktA1 TRP 70 HA -0.01 0.09 0.50 -0.75 4.62 4.45 3dktA1 TRP 70 HB2 -0.01 -0.02 0.08 -0.04 3.23 3.24 3dktA1 TRP 70 HB3 -0.01 0.19 -0.43 -0.04 3.23 2.94 3dktA1 TRP 70 HD1 -0.01 0.32 -0.07 -0.04 7.22 7.42 3dktA1 TRP 70 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.10 3dktA1 TRP 70 HE3 -0.01 0.12 -0.20 -0.04 7.59 7.45 3dktA1 TRP 70 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.38 3dktA1 TRP 70 HZ3 -0.01 -0.03 -0.17 -0.04 7.13 6.88 3dktA1 TRP 70 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 3dktA1 GLY 71 H 0.43 0.29 0.17 -0.55 8.43 8.78 3dktA1 GLY 71 HA2 -0.18 0.16 0.69 -0.51 4.01 4.17 3dktA1 GLY 71 HA3 -0.01 -0.01 0.11 -0.51 4.01 3.59 3dktA1 LEU 72 H 0.06 0.39 0.30 -0.55 8.37 8.57 3dktA1 LEU 72 HA 0.14 0.21 0.95 -0.75 4.35 4.89 3dktA1 LEU 72 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 3dktA1 LEU 72 HB3 0.06 0.05 -0.08 -0.04 1.64 1.63 3dktA1 LEU 72 HG 0.09 0.00 0.05 -0.04 1.64 1.74 3dktA1 LEU 72 HD13 0.36 0.05 -0.20 -0.04 0.93 1.10 3dktA1 LEU 72 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 3dktA1 ARG 73 H 0.04 0.18 0.13 -0.55 8.46 8.25 3dktA1 ARG 73 HA 0.01 0.30 0.95 -0.75 4.34 4.85 3dktA1 ARG 73 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 3dktA1 ARG 73 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 3dktA1 ARG 73 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3dktA1 ARG 73 HG3 0.00 0.19 0.05 -0.04 1.67 1.87 3dktA1 ARG 73 HD2 0.03 -0.04 -0.17 -0.04 3.22 2.99 3dktA1 ARG 73 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3dktA1 LYS 74 H -0.00 0.45 0.18 -0.55 8.42 8.49 3dktA1 LYS 74 HA -0.01 0.04 0.40 -0.75 4.32 3.99 3dktA1 LYS 74 HB2 -0.00 -0.12 0.09 -0.04 1.87 1.79 3dktA1 LYS 74 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.85 3dktA1 LYS 74 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.39 3dktA1 LYS 74 HG3 -0.00 -0.01 -0.22 -0.04 1.46 1.19 3dktA1 LYS 74 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 3dktA1 LYS 74 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 3dktA1 LYS 74 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3dktA1 LYS 74 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 3dktA1 SER 75 H -0.02 0.20 0.28 -0.55 8.46 8.36 3dktA1 SER 75 HA -0.04 0.02 0.80 -0.75 4.49 4.51 3dktA1 SER 75 HB2 -0.09 -0.11 -0.13 -0.04 3.95 3.58 3dktA1 SER 75 HB3 -0.07 0.00 -0.10 -0.04 3.93 3.72 3dktA1 LEU 76 H -0.06 0.19 -0.01 -0.55 8.37 7.95 3dktA1 LEU 76 HA -0.03 0.24 0.93 -0.75 4.35 4.75 3dktA1 LEU 76 HB2 0.02 -0.02 -0.21 -0.04 1.64 1.39 3dktA1 LEU 76 HB3 0.02 -0.12 0.17 -0.04 1.64 1.67 3dktA1 LEU 76 HG 0.01 0.08 0.00 -0.04 1.64 1.69 3dktA1 LEU 76 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3dktA1 LEU 76 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 3dktA1 PRO 77 HA -0.12 0.05 0.49 -0.51 4.44 4.35 3dktA1 PRO 77 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.20 3dktA1 PRO 77 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.98 3dktA1 PRO 77 HG2 -0.05 0.20 0.12 -0.04 2.03 2.25 3dktA1 PRO 77 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 3dktA1 PRO 77 HD2 -0.04 0.22 0.24 -0.04 3.68 4.06 3dktA1 PRO 77 HD3 -0.05 0.04 0.02 -0.04 3.65 3.61 3dktA1 LEU 78 H -0.14 0.53 0.26 -0.55 8.37 8.48 3dktA1 LEU 78 HA -0.14 0.20 0.79 -0.75 4.35 4.46 3dktA1 LEU 78 HB2 -0.08 -0.00 -0.11 -0.04 1.64 1.40 3dktA1 LEU 78 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 3dktA1 LEU 78 HG -0.18 0.01 -0.54 -0.04 1.64 0.89 3dktA1 LEU 78 HD13 0.17 -0.01 -0.38 -0.04 0.93 0.66 3dktA1 LEU 78 HD23 -0.13 -0.02 -0.33 -0.04 0.89 0.37 3dktA1 ILE 79 H -0.28 0.48 0.37 -0.55 8.25 8.27 3dktA1 ILE 79 HA -0.05 0.07 0.68 -0.75 4.18 4.12 3dktA1 ILE 79 HB -0.48 -0.02 0.13 -0.04 1.89 1.49 3dktA1 ILE 79 HG12 0.05 -0.07 0.01 -0.04 1.49 1.44 3dktA1 ILE 79 HG13 -0.07 0.05 0.03 -0.04 1.21 1.18 3dktA1 ILE 79 HG23 0.14 -0.03 -0.35 -0.04 0.93 0.64 3dktA1 ILE 79 HD13 -0.37 0.01 0.08 -0.04 0.88 0.56 3dktA1 GLU 80 H -0.00 0.19 0.23 -0.55 8.60 8.47 3dktA1 GLU 80 HA 0.11 0.34 1.09 -0.75 4.29 5.07 3dktA1 GLU 80 HB2 -0.07 0.05 0.13 -0.04 2.09 2.16 3dktA1 GLU 80 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 3dktA1 GLU 80 HG2 0.17 0.01 -0.13 -0.04 2.34 2.34 3dktA1 GLU 80 HG3 0.22 0.08 0.17 -0.04 2.34 2.77 3dktA1 LEU 81 H 0.13 0.36 0.23 -0.55 8.37 8.54 3dktA1 LEU 81 HA 0.00 0.18 0.80 -0.75 4.35 4.57 3dktA1 LEU 81 HB2 -0.34 -0.01 0.08 -0.04 1.64 1.33 3dktA1 LEU 81 HB3 -0.23 0.01 -0.15 -0.04 1.64 1.23 3dktA1 LEU 81 HG -0.19 -0.01 -0.08 -0.04 1.64 1.32 3dktA1 LEU 81 HD13 -0.40 0.00 -0.11 -0.04 0.93 0.38 3dktA1 LEU 81 HD23 0.05 0.03 -0.20 -0.04 0.89 0.72 3dktA1 ARG 82 H 0.04 0.19 -0.00 -0.55 8.46 8.14 3dktA1 ARG 82 HA 0.18 0.16 0.63 -0.75 4.34 4.56 3dktA1 ARG 82 HB2 0.09 0.08 -0.31 -0.04 1.90 1.71 3dktA1 ARG 82 HB3 0.04 -0.01 0.06 -0.04 1.80 1.86 3dktA1 ARG 82 HG2 -0.12 -0.01 -0.10 -0.04 1.67 1.40 3dktA1 ARG 82 HG3 -0.02 -0.07 -0.21 -0.04 1.67 1.33 3dktA1 ARG 82 HD2 -0.71 -0.07 -0.16 -0.04 3.22 2.25 3dktA1 ARG 82 HD3 0.09 0.09 -0.07 -0.04 3.22 3.28 3dktA1 ALA 83 H 0.20 0.42 0.16 -0.55 8.40 8.63 3dktA1 ALA 83 HA 0.13 0.18 0.99 -0.75 4.34 4.89 3dktA1 ALA 83 HB3 0.13 0.01 0.11 -0.04 1.41 1.62 3dktA1 THR 84 H 0.14 0.18 0.13 -0.55 8.28 8.18 3dktA1 THR 84 HA 0.28 0.17 0.71 -0.75 4.39 4.80 3dktA1 THR 84 HB 0.07 0.05 0.06 -0.04 4.32 4.47 3dktA1 THR 84 HG23 0.05 -0.00 -0.00 -0.04 1.22 1.22 3dktA1 PHE 85 H -0.07 0.59 0.33 -0.55 8.34 8.63 3dktA1 PHE 85 HA 0.04 0.08 0.44 -0.75 4.62 4.42 3dktA1 PHE 85 HB2 0.03 -0.03 0.04 -0.04 3.15 3.15 3dktA1 PHE 85 HB3 0.05 0.15 -0.12 -0.04 3.06 3.10 3dktA1 PHE 85 HD2 0.06 0.06 -0.37 -0.04 7.28 6.99 3dktA1 PHE 85 HE2 0.03 -0.01 -0.23 -0.04 7.38 7.14 3dktA1 PHE 85 HZ 0.04 0.03 -0.12 -0.04 7.32 7.22 3dktA1 THR 86 H 0.16 0.19 0.17 -0.55 8.28 8.26 3dktA1 THR 86 HA -0.14 0.42 1.31 -0.75 4.39 5.22 3dktA1 THR 86 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 3dktA1 THR 86 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 3dktA1 LEU 87 H -0.07 0.57 0.40 -0.55 8.37 8.73 3dktA1 LEU 87 HA 0.05 0.13 0.95 -0.75 4.35 4.73 3dktA1 LEU 87 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 3dktA1 LEU 87 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.57 3dktA1 LEU 87 HG 0.28 0.00 -0.23 -0.04 1.64 1.65 3dktA1 LEU 87 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 3dktA1 LEU 87 HD23 0.09 0.00 0.16 -0.04 0.89 1.10 3dktA1 ASP 88 H 0.03 0.19 0.20 -0.55 8.40 8.28 3dktA1 ASP 88 HA 0.03 0.16 0.68 -0.75 4.63 4.75 3dktA1 ASP 88 HB2 0.04 0.06 0.14 -0.04 2.71 2.92 3dktA1 ASP 88 HB3 0.05 -0.01 0.22 -0.04 2.70 2.92 3dktA1 LEU 89 H 0.05 0.45 0.35 -0.55 8.37 8.67 3dktA1 LEU 89 HA 0.00 0.06 0.34 -0.75 4.35 4.00 3dktA1 LEU 89 HB2 0.04 0.01 -0.07 -0.04 1.64 1.58 3dktA1 LEU 89 HB3 0.10 0.02 0.09 -0.04 1.64 1.81 3dktA1 LEU 89 HG -0.01 -0.11 -0.00 -0.04 1.64 1.47 3dktA1 LEU 89 HD13 -0.01 0.05 -0.06 -0.04 0.93 0.86 3dktA1 LEU 89 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 3dktA1 TRP 90 H 0.25 0.25 0.07 -0.55 7.97 7.99 3dktA1 TRP 90 HA -0.02 0.07 0.30 -0.75 4.62 4.22 3dktA1 TRP 90 HB2 -0.01 0.03 0.15 -0.04 3.23 3.36 3dktA1 TRP 90 HB3 -0.01 0.01 0.07 -0.04 3.23 3.26 3dktA1 TRP 90 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.15 3dktA1 TRP 90 HE1 -0.01 0.02 0.03 -0.04 10.20 10.20 3dktA1 TRP 90 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.56 3dktA1 TRP 90 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 3dktA1 TRP 90 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.11 3dktA1 TRP 90 HH2 -0.00 0.02 0.01 -0.04 7.19 7.17 3dktA1 GLU 91 H 0.11 0.12 -1.18 -0.55 8.60 7.11 3dktA1 GLU 91 HA 0.08 0.20 0.93 -0.75 4.29 4.74 3dktA1 GLU 91 HB2 0.10 0.00 0.04 -0.04 2.09 2.19 3dktA1 GLU 91 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 3dktA1 GLU 91 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3dktA1 GLU 91 HG3 0.02 0.00 -0.30 -0.04 2.34 2.02 3dktA1 LEU 92 H -0.01 0.47 0.27 -0.55 8.37 8.56 3dktA1 LEU 92 HA -0.04 0.06 0.58 -0.75 4.35 4.20 3dktA1 LEU 92 HB2 -0.08 0.07 0.13 -0.04 1.64 1.72 3dktA1 LEU 92 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.53 3dktA1 LEU 92 HG -0.04 0.17 -0.01 -0.04 1.64 1.72 3dktA1 LEU 92 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 3dktA1 LEU 92 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 3dktA1 ASP 93 H -0.09 0.59 0.01 -0.55 8.40 8.36 3dktA1 ASP 93 HA -0.14 0.02 0.43 -0.75 4.63 4.19 3dktA1 ASP 93 HB2 -0.32 0.05 -0.11 -0.04 2.71 2.29 3dktA1 ASP 93 HB3 -0.37 0.03 -0.09 -0.04 2.70 2.23 3dktA1 ASN 94 H -0.10 0.24 -0.87 -0.55 8.53 7.25 3dktA1 ASN 94 HA -0.12 0.02 0.37 -0.75 4.76 4.28 3dktA1 ASN 94 HB2 -0.03 0.56 0.21 -0.04 2.88 3.59 3dktA1 ASN 94 HB3 -0.03 -0.06 -0.02 -0.04 2.79 2.65 3dktA1 ASN 94 HD21 0.10 -0.01 0.08 -0.04 7.03 7.16 3dktA1 ASN 94 HD22 0.05 -0.04 0.15 -0.04 7.74 7.85 3dktA1 LEU 95 H -0.06 0.44 -0.28 -0.55 8.37 7.92 3dktA1 LEU 95 HA -0.03 0.28 0.41 -0.75 4.35 4.25 3dktA1 LEU 95 HB2 -0.04 -0.06 0.11 -0.04 1.64 1.61 3dktA1 LEU 95 HB3 -0.05 0.00 0.05 -0.04 1.64 1.60 3dktA1 LEU 95 HG -0.03 0.00 -0.17 -0.04 1.64 1.40 3dktA1 LEU 95 HD13 -0.02 0.08 0.02 -0.04 0.93 0.97 3dktA1 LEU 95 HD23 -0.03 -0.05 -0.21 -0.04 0.89 0.57 3dktA1 GLU 96 H -0.08 0.32 -0.32 -0.55 8.60 7.98 3dktA1 GLU 96 HA -0.05 0.06 0.44 -0.75 4.29 3.99 3dktA1 GLU 96 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 3dktA1 GLU 96 HB3 -0.09 0.05 -0.04 -0.04 1.99 1.87 3dktA1 GLU 96 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.25 3dktA1 GLU 96 HG3 -0.05 0.04 0.07 -0.04 2.34 2.36 3dktA1 ARG 97 H -0.08 0.19 -0.26 -0.55 8.46 7.76 3dktA1 ARG 97 HA -0.06 0.06 0.49 -0.75 4.34 4.08 3dktA1 ARG 97 HB2 -0.06 0.04 0.11 -0.04 1.90 1.94 3dktA1 ARG 97 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.80 3dktA1 ARG 97 HG2 -0.13 -0.01 -0.03 -0.04 1.67 1.47 3dktA1 ARG 97 HG3 -0.15 0.05 -0.03 -0.04 1.67 1.49 3dktA1 ARG 97 HD2 -0.11 -0.02 -0.00 -0.04 3.22 3.05 3dktA1 ARG 97 HD3 -0.09 0.00 0.01 -0.04 3.22 3.10 3dktA1 GLY 98 H -0.04 0.25 -0.71 -0.55 8.43 7.38 3dktA1 GLY 98 HA2 -0.02 0.02 0.22 -0.51 4.01 3.71 3dktA1 GLY 98 HA3 -0.02 0.12 0.74 -0.51 4.01 4.33 3dktA1 LYS 99 H -0.03 0.27 -0.02 -0.55 8.42 8.08 3dktA1 LYS 99 HA -0.01 0.02 0.22 -0.75 4.32 3.80 3dktA1 LYS 99 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.81 3dktA1 LYS 99 HB3 -0.02 -0.09 -0.26 -0.04 1.79 1.38 3dktA1 LYS 99 HG2 -0.00 0.07 -0.34 -0.04 1.46 1.14 3dktA1 LYS 99 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 3dktA1 LYS 99 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3dktA1 LYS 99 HD3 0.00 -0.10 -0.05 -0.04 1.68 1.49 3dktA1 LYS 99 HE2 0.01 0.19 0.06 -0.04 2.99 3.21 3dktA1 LYS 99 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3dktA1 PRO 100 HA -0.01 0.11 0.48 -0.51 4.44 4.51 3dktA1 PRO 100 HB2 -0.00 -0.11 0.15 -0.04 2.28 2.27 3dktA1 PRO 100 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3dktA1 PRO 100 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 3dktA1 PRO 100 HG3 -0.01 0.12 0.10 -0.04 2.03 2.21 3dktA1 PRO 100 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 3dktA1 PRO 100 HD3 -0.01 0.18 0.08 -0.04 3.65 3.86 3dktA1 ASN 101 H -0.00 0.12 0.03 -0.55 8.53 8.13 3dktA1 ASN 101 HA -0.00 0.15 0.85 -0.75 4.76 5.01 3dktA1 ASN 101 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 3dktA1 ASN 101 HB3 -0.00 0.02 0.04 -0.04 2.79 2.81 3dktA1 ASN 101 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 3dktA1 ASN 101 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 3dktA1 VAL 102 H -0.00 0.21 0.10 -0.55 8.24 8.00 3dktA1 VAL 102 HA 0.00 0.16 0.72 -0.75 4.13 4.26 3dktA1 VAL 102 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 3dktA1 VAL 102 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 3dktA1 VAL 102 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.77 3dktA1 ASP 103 H 0.01 0.18 0.06 -0.55 8.40 8.11 3dktA1 ASP 103 HA 0.01 0.11 0.48 -0.75 4.63 4.48 3dktA1 ASP 103 HB2 0.02 0.10 0.10 -0.04 2.71 2.89 3dktA1 ASP 103 HB3 0.02 -0.01 0.24 -0.04 2.70 2.91 3dktA1 LEU 104 H 0.01 0.45 0.15 -0.55 8.37 8.44 3dktA1 LEU 104 HA 0.04 0.14 0.92 -0.75 4.35 4.70 3dktA1 LEU 104 HB2 0.02 -0.08 0.22 -0.04 1.64 1.77 3dktA1 LEU 104 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 3dktA1 LEU 104 HG 0.01 0.04 -0.24 -0.04 1.64 1.40 3dktA1 LEU 104 HD13 -0.00 0.00 0.06 -0.04 0.93 0.95 3dktA1 LEU 104 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 3dktA1 SER 105 H 0.01 0.20 -0.13 -0.55 8.46 8.00 3dktA1 SER 105 HA -0.02 0.13 0.72 -0.75 4.49 4.56 3dktA1 SER 105 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 3dktA1 SER 105 HB3 -0.00 0.08 0.09 -0.04 3.93 4.05 3dktA1 SER 106 H 0.04 0.11 -0.06 -0.55 8.46 8.00 3dktA1 SER 106 HA 0.04 0.09 0.43 -0.75 4.49 4.30 3dktA1 SER 106 HB2 0.08 -0.06 0.22 -0.04 3.95 4.15 3dktA1 SER 106 HB3 0.20 0.02 0.06 -0.04 3.93 4.18 3dktA1 LEU 107 H 0.00 0.06 -0.51 -0.55 8.37 7.38 3dktA1 LEU 107 HA -0.80 0.09 0.36 -0.75 4.35 3.25 3dktA1 LEU 107 HB2 -0.02 -0.02 -0.03 -0.04 1.64 1.52 3dktA1 LEU 107 HB3 -0.06 0.12 0.08 -0.04 1.64 1.75 3dktA1 LEU 107 HG -0.20 0.02 -0.43 -0.04 1.64 0.99 3dktA1 LEU 107 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.29 3dktA1 LEU 107 HD23 0.02 0.01 -0.01 -0.04 0.89 0.88 3dktA1 GLU 108 H -0.09 0.30 -0.04 -0.55 8.60 8.22 3dktA1 GLU 108 HA -0.15 0.04 0.34 -0.75 4.29 3.77 3dktA1 GLU 108 HB2 -0.06 0.02 0.18 -0.04 2.09 2.20 3dktA1 GLU 108 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 3dktA1 GLU 108 HG2 -0.06 0.01 0.06 -0.04 2.34 2.30 3dktA1 GLU 108 HG3 -0.05 0.24 0.20 -0.04 2.34 2.69 3dktA1 GLU 109 H -0.08 0.45 -0.27 -0.55 8.60 8.15 3dktA1 GLU 109 HA -0.06 0.03 0.36 -0.75 4.29 3.87 3dktA1 GLU 109 HB2 -0.03 0.12 0.11 -0.04 2.09 2.24 3dktA1 GLU 109 HB3 -0.02 0.00 -0.05 -0.04 1.99 1.88 3dktA1 GLU 109 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 3dktA1 GLU 109 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 3dktA1 THR 110 H -0.15 0.34 -0.12 -0.55 8.28 7.80 3dktA1 THR 110 HA -0.03 0.00 0.34 -0.75 4.39 3.94 3dktA1 THR 110 HB -0.51 0.04 0.07 -0.04 4.32 3.89 3dktA1 THR 110 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 3dktA1 VAL 111 H -0.26 0.64 -0.24 -0.55 8.24 7.83 3dktA1 VAL 111 HA -0.25 0.00 0.37 -0.75 4.13 3.50 3dktA1 VAL 111 HB -0.33 0.20 0.15 -0.04 2.12 2.09 3dktA1 VAL 111 HG13 -1.21 -0.01 -0.16 -0.04 0.97 -0.46 3dktA1 VAL 111 HG23 -0.27 0.01 -0.03 -0.04 0.95 0.63 3dktA1 ARG 112 H -0.18 0.55 -0.02 -0.55 8.46 8.26 3dktA1 ARG 112 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 3dktA1 ARG 112 HB2 -0.07 0.13 0.20 -0.04 1.90 2.12 3dktA1 ARG 112 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 3dktA1 ARG 112 HG2 -0.03 -0.02 0.05 -0.04 1.67 1.64 3dktA1 ARG 112 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 3dktA1 ARG 112 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3dktA1 ARG 112 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 3dktA1 LYS 113 H -0.03 0.54 -0.29 -0.55 8.42 8.10 3dktA1 LYS 113 HA 0.07 0.01 0.43 -0.75 4.32 4.07 3dktA1 LYS 113 HB2 0.05 0.12 0.12 -0.04 1.87 2.13 3dktA1 LYS 113 HB3 0.09 -0.05 0.02 -0.04 1.79 1.81 3dktA1 LYS 113 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 3dktA1 LYS 113 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 3dktA1 LYS 113 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 3dktA1 LYS 113 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 3dktA1 LYS 113 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 3dktA1 LYS 113 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 3dktA1 VAL 114 H 0.06 0.59 -0.02 -0.55 8.24 8.32 3dktA1 VAL 114 HA 0.15 -0.00 0.53 -0.75 4.13 4.05 3dktA1 VAL 114 HB 0.32 0.11 0.11 -0.04 2.12 2.62 3dktA1 VAL 114 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.90 3dktA1 VAL 114 HG23 0.12 0.10 0.07 -0.04 0.95 1.20 3dktA1 ALA 115 H 0.09 0.59 -0.17 -0.55 8.40 8.36 3dktA1 ALA 115 HA 0.23 -0.04 0.36 -0.75 4.34 4.14 3dktA1 ALA 115 HB3 0.08 0.08 0.00 -0.04 1.41 1.52 3dktA1 GLU 116 H 0.11 0.71 -0.04 -0.55 8.60 8.83 3dktA1 GLU 116 HA 0.13 -0.02 0.36 -0.75 4.29 4.01 3dktA1 GLU 116 HB2 0.11 0.13 0.17 -0.04 2.09 2.46 3dktA1 GLU 116 HB3 0.08 -0.06 0.03 -0.04 1.99 2.00 3dktA1 GLU 116 HG2 0.07 -0.05 0.06 -0.04 2.34 2.38 3dktA1 GLU 116 HG3 0.07 0.37 0.12 -0.04 2.34 2.86 3dktA1 PHE 117 H 0.27 0.49 -0.39 -0.55 8.34 8.16 3dktA1 PHE 117 HA 0.09 -0.02 0.30 -0.75 4.62 4.24 3dktA1 PHE 117 HB2 0.09 0.08 0.15 -0.04 3.15 3.43 3dktA1 PHE 117 HB3 0.10 0.18 0.20 -0.04 3.06 3.49 3dktA1 PHE 117 HD2 0.16 0.02 -0.32 -0.04 7.28 7.10 3dktA1 PHE 117 HE2 0.21 -0.01 -0.07 -0.04 7.38 7.47 3dktA1 PHE 117 HZ 0.12 0.01 -0.06 -0.04 7.32 7.35 3dktA1 GLU 118 H 0.26 0.55 -0.05 -0.55 8.60 8.82 3dktA1 GLU 118 HA 0.30 -0.01 0.22 -0.75 4.29 4.05 3dktA1 GLU 118 HB2 -0.13 0.04 0.08 -0.04 2.09 2.04 3dktA1 GLU 118 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 3dktA1 GLU 118 HG2 -0.12 -0.06 -0.17 -0.04 2.34 1.96 3dktA1 GLU 118 HG3 -0.72 -0.00 -0.05 -0.04 2.34 1.52 3dktA1 ASP 119 H 0.15 0.61 -0.12 -0.55 8.40 8.49 3dktA1 ASP 119 HA 0.06 -0.07 0.38 -0.75 4.63 4.25 3dktA1 ASP 119 HB2 0.21 0.22 0.13 -0.04 2.71 3.23 3dktA1 ASP 119 HB3 0.42 -0.03 -0.03 -0.04 2.70 3.02 3dktA1 GLU 120 H 0.12 0.68 -0.18 -0.55 8.60 8.67 3dktA1 GLU 120 HA 0.11 -0.01 0.41 -0.75 4.29 4.04 3dktA1 GLU 120 HB2 -0.06 0.34 0.23 -0.04 2.09 2.57 3dktA1 GLU 120 HB3 -0.08 -0.08 -0.06 -0.04 1.99 1.73 3dktA1 GLU 120 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 3dktA1 GLU 120 HG3 -0.05 -0.05 -0.02 -0.04 2.34 2.18 3dktA1 VAL 121 H 0.09 0.51 -0.21 -0.55 8.24 8.09 3dktA1 VAL 121 HA 0.03 -0.09 0.45 -0.75 4.13 3.75 3dktA1 VAL 121 HB 0.34 0.13 0.02 -0.04 2.12 2.56 3dktA1 VAL 121 HG13 0.06 -0.05 -0.03 -0.04 0.97 0.91 3dktA1 VAL 121 HG23 0.24 0.07 -0.06 -0.04 0.95 1.17 3dktA1 ILE 122 H -0.12 0.50 -0.09 -0.55 8.25 7.98 3dktA1 ILE 122 HA -1.32 0.08 0.42 -0.75 4.18 2.60 3dktA1 ILE 122 HB -0.54 0.07 0.11 -0.04 1.89 1.48 3dktA1 ILE 122 HG12 -0.69 0.01 -0.08 -0.04 1.49 0.68 3dktA1 ILE 122 HG13 -0.24 0.13 -0.04 -0.04 1.21 1.02 3dktA1 ILE 122 HG23 -1.01 -0.01 -0.13 -0.04 0.93 -0.26 3dktA1 ILE 122 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.44 3dktA1 PHE 123 H 0.01 0.50 -0.21 -0.55 8.34 8.09 3dktA1 PHE 123 HA 0.01 0.05 0.59 -0.75 4.62 4.51 3dktA1 PHE 123 HB2 -0.01 0.16 0.07 -0.04 3.15 3.33 3dktA1 PHE 123 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.97 3dktA1 PHE 123 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 3dktA1 PHE 123 HE2 0.12 -0.04 -0.19 -0.04 7.38 7.23 3dktA1 PHE 123 HZ 0.26 0.03 -0.23 -0.04 7.32 7.35 3dktA1 ARG 124 H 0.09 0.49 0.12 -0.55 8.46 8.61 3dktA1 ARG 124 HA 0.12 -0.03 0.71 -0.75 4.34 4.38 3dktA1 ARG 124 HB2 0.05 0.04 0.07 -0.04 1.90 2.01 3dktA1 ARG 124 HB3 0.07 -0.02 0.08 -0.04 1.80 1.89 3dktA1 ARG 124 HG2 0.11 -0.11 -0.05 -0.04 1.67 1.59 3dktA1 ARG 124 HG3 0.04 0.08 0.04 -0.04 1.67 1.79 3dktA1 ARG 124 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3dktA1 ARG 124 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 3dktA1 GLY 125 H 0.04 0.14 0.27 -0.55 8.43 8.34 3dktA1 GLY 125 HA2 0.05 0.05 0.43 -0.51 4.01 4.03 3dktA1 GLY 125 HA3 0.07 0.30 0.32 -0.51 4.01 4.19 3dktA1 CYS 126 H 0.03 0.16 0.19 -0.55 8.50 8.33 3dktA1 CYS 126 HA -0.01 0.16 0.85 -0.75 4.58 4.83 3dktA1 CYS 126 HB2 0.01 0.06 0.18 -0.04 2.97 3.18 3dktA1 CYS 126 HB3 0.01 -0.20 0.08 -0.04 2.97 2.82 3dktA1 GLU 127 H 0.00 0.24 0.10 -0.55 8.60 8.39 3dktA1 GLU 127 HA 0.01 0.18 0.52 -0.75 4.29 4.24 3dktA1 GLU 127 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 3dktA1 GLU 127 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 3dktA1 GLU 127 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3dktA1 GLU 127 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 3dktA1 LYS 128 H 0.00 0.02 -0.10 -0.55 8.42 7.79 3dktA1 LYS 128 HA 0.00 0.12 0.34 -0.75 4.32 4.02 3dktA1 LYS 128 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3dktA1 LYS 128 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 3dktA1 LYS 128 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 3dktA1 LYS 128 HG3 0.00 -0.05 0.09 -0.04 1.46 1.47 3dktA1 LYS 128 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 3dktA1 LYS 128 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3dktA1 LYS 128 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3dktA1 LYS 128 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 3dktA1 SER 129 H 0.00 0.00 -0.49 -0.55 8.46 7.43 3dktA1 SER 129 HA -0.02 0.18 0.54 -0.75 4.49 4.44 3dktA1 SER 129 HB2 -0.04 0.12 0.04 -0.04 3.95 4.03 3dktA1 SER 129 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 3dktA1 GLY 130 H 0.00 0.15 -0.25 -0.55 8.43 7.79 3dktA1 GLY 130 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 3dktA1 GLY 130 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 3dktA1 VAL 131 H 0.03 0.19 0.03 -0.55 8.24 7.94 3dktA1 VAL 131 HA 0.08 0.22 0.89 -0.75 4.13 4.56 3dktA1 VAL 131 HB 0.10 0.17 0.08 -0.04 2.12 2.43 3dktA1 VAL 131 HG13 0.02 -0.05 0.03 -0.04 0.97 0.93 3dktA1 VAL 131 HG23 0.24 -0.03 -0.29 -0.04 0.95 0.82 3dktA1 LYS 132 H 0.13 0.21 0.14 -0.55 8.42 8.34 3dktA1 LYS 132 HA 0.08 0.06 0.63 -0.75 4.32 4.33 3dktA1 LYS 132 HB2 0.02 0.00 0.06 -0.04 1.87 1.92 3dktA1 LYS 132 HB3 0.17 0.00 0.14 -0.04 1.79 2.06 3dktA1 LYS 132 HG2 -0.08 0.11 -0.17 -0.04 1.46 1.28 3dktA1 LYS 132 HG3 -0.09 -0.04 -0.01 -0.04 1.46 1.27 3dktA1 LYS 132 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.36 3dktA1 LYS 132 HD3 -0.97 0.02 -0.06 -0.04 1.68 0.62 3dktA1 LYS 132 HE2 -0.63 -0.02 -0.33 -0.04 2.99 1.97 3dktA1 LYS 132 HE3 -0.28 -0.03 -0.04 -0.04 2.99 2.60 3dktA1 GLY 133 H 0.12 0.30 -0.19 -0.55 8.43 8.11 3dktA1 GLY 133 HA2 0.20 0.22 -0.05 -0.51 4.01 3.87 3dktA1 GLY 133 HA3 0.15 -0.17 -0.33 -0.51 4.01 3.15 3dktA1 LEU 134 H 0.16 0.23 0.02 -0.55 8.37 8.22 3dktA1 LEU 134 HA 0.29 0.11 0.38 -0.75 4.35 4.38 3dktA1 LEU 134 HB2 0.16 -0.03 0.22 -0.04 1.64 1.96 3dktA1 LEU 134 HB3 0.21 -0.04 -0.10 -0.04 1.64 1.67 3dktA1 LEU 134 HG 0.11 0.14 0.01 -0.04 1.64 1.86 3dktA1 LEU 134 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.62 3dktA1 LEU 134 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3dktA1 LEU 135 H 0.22 0.54 0.04 -0.55 8.37 8.63 3dktA1 LEU 135 HA 0.18 0.13 0.41 -0.75 4.35 4.32 3dktA1 LEU 135 HB2 0.12 0.04 0.06 -0.04 1.64 1.82 3dktA1 LEU 135 HB3 0.10 -0.04 0.10 -0.04 1.64 1.75 3dktA1 LEU 135 HG 0.26 0.16 0.16 -0.04 1.64 2.17 3dktA1 LEU 135 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 3dktA1 LEU 135 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.89 3dktA1 SER 136 H 0.21 0.18 -0.57 -0.55 8.46 7.73 3dktA1 SER 136 HA 0.04 0.06 0.36 -0.75 4.49 4.20 3dktA1 SER 136 HB2 -0.01 0.18 -0.11 -0.04 3.95 3.97 3dktA1 SER 136 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.84 3dktA1 PHE 137 H 0.39 0.29 -0.69 -0.55 8.34 7.78 3dktA1 PHE 137 HA 0.06 0.04 0.58 -0.75 4.62 4.55 3dktA1 PHE 137 HB2 0.11 0.20 0.11 -0.04 3.15 3.53 3dktA1 PHE 137 HB3 0.09 -0.07 0.06 -0.04 3.06 3.10 3dktA1 PHE 137 HD2 0.10 0.02 -0.04 -0.04 7.28 7.32 3dktA1 PHE 137 HE2 0.10 0.11 -0.05 -0.04 7.38 7.49 3dktA1 PHE 137 HZ 0.07 0.02 0.03 -0.04 7.32 7.40 3dktA1 GLU 138 H 0.02 0.35 0.14 -0.55 8.60 8.57 3dktA1 GLU 138 HA 0.07 0.11 0.15 -0.75 4.29 3.86 3dktA1 GLU 138 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 3dktA1 GLU 138 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 3dktA1 GLU 138 HG2 0.02 -0.02 0.00 -0.04 2.34 2.29 3dktA1 GLU 138 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 3dktA1 GLU 139 H 0.09 0.08 -0.16 -0.55 8.60 8.06 3dktA1 GLU 139 HA 0.05 0.05 0.28 -0.75 4.29 3.91 3dktA1 GLU 139 HB2 0.10 0.08 -0.08 -0.04 2.09 2.14 3dktA1 GLU 139 HB3 0.06 0.00 0.11 -0.04 1.99 2.11 3dktA1 GLU 139 HG2 0.06 0.02 0.03 -0.04 2.34 2.41 3dktA1 GLU 139 HG3 0.05 -0.09 0.09 -0.04 2.34 2.34 3dktA1 ARG 140 H 0.13 0.32 -0.77 -0.55 8.46 7.58 3dktA1 ARG 140 HA 0.05 0.17 0.77 -0.75 4.34 4.58 3dktA1 ARG 140 HB2 0.16 0.07 0.06 -0.04 1.90 2.15 3dktA1 ARG 140 HB3 0.10 0.28 0.22 -0.04 1.80 2.36 3dktA1 ARG 140 HG2 0.12 -0.13 -0.41 -0.04 1.67 1.22 3dktA1 ARG 140 HG3 0.19 -0.09 -0.10 -0.04 1.67 1.63 3dktA1 ARG 140 HD2 0.10 -0.15 -0.43 -0.04 3.22 2.71 3dktA1 ARG 140 HD3 0.12 0.50 0.17 -0.04 3.22 3.96 3dktA1 LYS 141 H 0.05 0.33 -0.25 -0.55 8.42 7.99 3dktA1 LYS 141 HA 0.04 0.07 0.88 -0.75 4.32 4.55 3dktA1 LYS 141 HB2 0.05 0.13 0.08 -0.04 1.87 2.09 3dktA1 LYS 141 HB3 0.03 -0.06 0.00 -0.04 1.79 1.73 3dktA1 LYS 141 HG2 0.03 -0.01 -0.24 -0.04 1.46 1.20 3dktA1 LYS 141 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.26 3dktA1 LYS 141 HD2 0.05 0.02 -0.04 -0.04 1.69 1.67 3dktA1 LYS 141 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.55 3dktA1 LYS 141 HE2 0.03 0.05 -0.05 -0.04 2.99 2.98 3dktA1 LYS 141 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 3dktA1 ILE 142 H 0.01 0.60 0.20 -0.55 8.25 8.51 3dktA1 ILE 142 HA 0.00 0.15 0.67 -0.75 4.18 4.25 3dktA1 ILE 142 HB -0.03 0.07 -0.09 -0.04 1.89 1.80 3dktA1 ILE 142 HG12 -0.03 0.01 0.03 -0.04 1.49 1.46 3dktA1 ILE 142 HG13 -0.01 -0.01 0.13 -0.04 1.21 1.28 3dktA1 ILE 142 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 3dktA1 ILE 142 HD13 -0.01 0.01 0.12 -0.04 0.88 0.96 3dktA1 GLU 143 H -0.00 0.14 0.13 -0.55 8.60 8.33 3dktA1 GLU 143 HA 0.01 0.06 0.57 -0.75 4.29 4.19 3dktA1 GLU 143 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 3dktA1 GLU 143 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 3dktA1 GLU 143 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 3dktA1 GLU 143 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3dktA1 CYS 144 H 0.02 0.18 0.28 -0.55 8.50 8.43 3dktA1 CYS 144 HA 0.03 0.17 0.81 -0.75 4.58 4.83 3dktA1 CYS 144 HB2 0.02 0.11 -0.10 -0.04 2.97 2.96 3dktA1 CYS 144 HB3 0.05 -0.12 0.07 -0.04 2.97 2.93 3dktA1 GLY 145 H 0.05 0.15 0.06 -0.55 8.43 8.14 3dktA1 GLY 145 HA2 0.02 0.13 0.35 -0.51 4.01 3.99 3dktA1 GLY 145 HA3 0.03 -0.12 0.40 -0.51 4.01 3.81 3dktA1 SER 146 H -0.03 -0.14 0.21 -0.55 8.46 7.95 3dktA1 SER 146 HA -0.18 0.23 0.69 -0.75 4.49 4.48 3dktA1 SER 146 HB2 -0.13 -0.03 -0.03 -0.04 3.95 3.72 3dktA1 SER 146 HB3 -0.25 0.03 0.11 -0.04 3.93 3.78 3dktA1 THR 147 H -0.05 -0.18 0.19 -0.55 8.28 7.69 3dktA1 THR 147 HA -0.15 0.29 0.74 -0.75 4.39 4.51 3dktA1 THR 147 HB -0.02 -0.36 -0.00 -0.04 4.32 3.90 3dktA1 THR 147 HG23 -0.06 0.06 0.13 -0.04 1.22 1.31 3dktA1 PRO 148 HA 0.20 0.13 0.61 -0.51 4.44 4.87 3dktA1 PRO 148 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.28 3dktA1 PRO 148 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3dktA1 PRO 148 HG2 -0.08 0.08 -0.01 -0.04 2.03 1.98 3dktA1 PRO 148 HG3 -0.04 0.23 0.15 -0.04 2.03 2.33 3dktA1 PRO 148 HD2 -0.08 0.08 0.26 -0.04 3.68 3.90 3dktA1 PRO 148 HD3 -0.14 0.26 0.20 -0.04 3.65 3.92 3dktA1 LYS 149 H -0.01 0.17 -0.11 -0.55 8.42 7.92 3dktA1 LYS 149 HA 0.01 0.11 0.28 -0.75 4.32 3.97 3dktA1 LYS 149 HB2 -0.01 0.01 -0.04 -0.04 1.87 1.80 3dktA1 LYS 149 HB3 -0.01 0.09 0.06 -0.04 1.79 1.88 3dktA1 LYS 149 HG2 -0.03 0.07 0.03 -0.04 1.46 1.49 3dktA1 LYS 149 HG3 -0.03 -0.13 0.12 -0.04 1.46 1.38 3dktA1 LYS 149 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3dktA1 LYS 149 HD3 -0.03 0.06 0.01 -0.04 1.68 1.69 3dktA1 LYS 149 HE2 -0.06 0.03 0.03 -0.04 2.99 2.96 3dktA1 LYS 149 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.90 3dktA1 ASP 150 H 0.04 0.03 -0.43 -0.55 8.40 7.49 3dktA1 ASP 150 HA 0.03 0.13 0.39 -0.75 4.63 4.42 3dktA1 ASP 150 HB2 0.07 0.12 0.05 -0.04 2.71 2.91 3dktA1 ASP 150 HB3 0.05 -0.12 0.08 -0.04 2.70 2.67 3dktA1 LEU 151 H 0.13 0.38 -0.39 -0.55 8.37 7.94 3dktA1 LEU 151 HA 0.06 0.07 0.47 -0.75 4.35 4.20 3dktA1 LEU 151 HB2 0.18 0.04 0.00 -0.04 1.64 1.82 3dktA1 LEU 151 HB3 0.10 0.13 0.16 -0.04 1.64 1.98 3dktA1 LEU 151 HG -0.01 0.01 -0.33 -0.04 1.64 1.26 3dktA1 LEU 151 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 3dktA1 LEU 151 HD23 -0.29 0.00 -0.09 -0.04 0.89 0.47 3dktA1 LEU 152 H 0.05 0.41 0.00 -0.55 8.37 8.29 3dktA1 LEU 152 HA 0.03 0.05 0.39 -0.75 4.35 4.06 3dktA1 LEU 152 HB2 0.02 0.04 0.11 -0.04 1.64 1.76 3dktA1 LEU 152 HB3 0.01 0.03 -0.07 -0.04 1.64 1.58 3dktA1 LEU 152 HG 0.02 -0.02 -0.05 -0.04 1.64 1.56 3dktA1 LEU 152 HD13 0.04 0.01 -0.05 -0.04 0.93 0.88 3dktA1 LEU 152 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 3dktA1 GLU 153 H 0.02 0.42 -0.33 -0.55 8.60 8.16 3dktA1 GLU 153 HA -0.00 0.02 0.34 -0.75 4.29 3.90 3dktA1 GLU 153 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 3dktA1 GLU 153 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 3dktA1 GLU 153 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3dktA1 GLU 153 HG3 -0.00 0.04 -0.66 -0.04 2.34 1.67 3dktA1 ALA 154 H 0.01 0.36 -0.20 -0.55 8.40 8.02 3dktA1 ALA 154 HA -0.01 0.01 0.38 -0.75 4.34 3.96 3dktA1 ALA 154 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 3dktA1 ILE 155 H -0.00 0.55 -0.08 -0.55 8.25 8.16 3dktA1 ILE 155 HA -0.02 -0.01 0.31 -0.75 4.18 3.70 3dktA1 ILE 155 HB 0.01 0.12 0.16 -0.04 1.89 2.13 3dktA1 ILE 155 HG12 0.02 0.02 -0.08 -0.04 1.49 1.40 3dktA1 ILE 155 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 3dktA1 ILE 155 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 3dktA1 ILE 155 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 3dktA1 VAL 156 H -0.01 0.52 -0.04 -0.55 8.24 8.15 3dktA1 VAL 156 HA -0.03 0.04 0.33 -0.75 4.13 3.72 3dktA1 VAL 156 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 3dktA1 VAL 156 HG13 0.00 0.12 0.08 -0.04 0.97 1.13 3dktA1 VAL 156 HG23 -0.01 0.05 -0.07 -0.04 0.95 0.88 3dktA1 ARG 157 H -0.03 0.60 -0.13 -0.55 8.46 8.34 3dktA1 ARG 157 HA -0.05 -0.00 0.59 -0.75 4.34 4.13 3dktA1 ARG 157 HB2 -0.04 0.14 0.17 -0.04 1.90 2.13 3dktA1 ARG 157 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.68 3dktA1 ARG 157 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 3dktA1 ARG 157 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 3dktA1 ARG 157 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.10 3dktA1 ARG 157 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3dktA1 ALA 158 H -0.10 0.73 0.00 -0.55 8.40 8.49 3dktA1 ALA 158 HA -0.29 -0.02 0.44 -0.75 4.34 3.72 3dktA1 ALA 158 HB3 -0.20 0.03 0.08 -0.04 1.41 1.28 3dktA1 LEU 159 H -0.13 0.68 0.08 -0.55 8.37 8.46 3dktA1 LEU 159 HA -0.05 0.00 0.40 -0.75 4.35 3.95 3dktA1 LEU 159 HB2 -0.06 0.09 0.09 -0.04 1.64 1.72 3dktA1 LEU 159 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.52 3dktA1 LEU 159 HG -0.07 0.09 -0.02 -0.04 1.64 1.60 3dktA1 LEU 159 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.77 3dktA1 LEU 159 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.54 3dktA1 SER 160 H -0.10 0.29 -0.91 -0.55 8.46 7.20 3dktA1 SER 160 HA -0.00 0.04 0.72 -0.75 4.49 4.49 3dktA1 SER 160 HB2 -0.05 0.21 0.21 -0.04 3.95 4.28 3dktA1 SER 160 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 3dktA1 ILE 161 H -0.19 0.46 0.15 -0.55 8.25 8.12 3dktA1 ILE 161 HA -0.06 0.03 0.63 -0.75 4.18 4.02 3dktA1 ILE 161 HB -0.39 0.11 0.13 -0.04 1.89 1.69 3dktA1 ILE 161 HG12 -0.11 -0.02 0.02 -0.04 1.49 1.34 3dktA1 ILE 161 HG13 -0.09 -0.06 0.05 -0.04 1.21 1.07 3dktA1 ILE 161 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.71 3dktA1 ILE 161 HD13 -0.17 0.11 0.03 -0.04 0.88 0.81 3dktA1 PHE 162 H -0.26 0.51 -0.08 -0.55 8.34 7.95 3dktA1 PHE 162 HA 0.03 0.07 0.57 -0.75 4.62 4.55 3dktA1 PHE 162 HB2 -0.07 0.07 0.12 -0.04 3.15 3.24 3dktA1 PHE 162 HB3 0.10 0.35 0.08 -0.04 3.06 3.55 3dktA1 PHE 162 HD2 -0.22 0.04 -0.02 -0.04 7.28 7.04 3dktA1 PHE 162 HE2 -0.03 -0.04 -0.35 -0.04 7.38 6.92 3dktA1 PHE 162 HZ 0.07 0.13 -0.39 -0.04 7.32 7.08 3dktA1 SER 163 H 0.12 0.38 -0.23 -0.55 8.46 8.18 3dktA1 SER 163 HA 0.12 0.02 0.23 -0.75 4.49 4.10 3dktA1 SER 163 HB2 0.07 0.24 0.25 -0.04 3.95 4.47 3dktA1 SER 163 HB3 0.04 0.07 0.10 -0.04 3.93 4.10 3dktA1 LYS 164 H 0.05 0.30 -0.63 -0.55 8.42 7.59 3dktA1 LYS 164 HA 0.04 0.12 0.74 -0.75 4.32 4.46 3dktA1 LYS 164 HB2 0.02 -0.08 0.16 -0.04 1.87 1.92 3dktA1 LYS 164 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 3dktA1 LYS 164 HG2 0.01 0.05 0.12 -0.04 1.46 1.59 3dktA1 LYS 164 HG3 0.03 0.11 -0.25 -0.04 1.46 1.31 3dktA1 LYS 164 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 3dktA1 LYS 164 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 3dktA1 LYS 164 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 3dktA1 LYS 164 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 3dktA1 ASP 165 H 0.10 0.67 -0.15 -0.55 8.40 8.46 3dktA1 ASP 165 HA 0.05 0.13 0.91 -0.75 4.63 4.97 3dktA1 ASP 165 HB2 0.14 0.14 0.22 -0.04 2.71 3.17 3dktA1 ASP 165 HB3 0.08 -0.11 0.14 -0.04 2.70 2.78 3dktA1 GLY 166 H 0.08 0.32 -0.14 -0.55 8.43 8.15 3dktA1 GLY 166 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 3dktA1 GLY 166 HA3 0.04 0.08 0.58 -0.51 4.01 4.19 3dktA1 ILE 167 H 0.11 0.17 -0.31 -0.55 8.25 7.66 3dktA1 ILE 167 HA 0.01 0.04 0.33 -0.75 4.18 3.81 3dktA1 ILE 167 HB 0.19 -0.02 0.12 -0.04 1.89 2.14 3dktA1 ILE 167 HG12 0.12 -0.03 -0.12 -0.04 1.49 1.42 3dktA1 ILE 167 HG13 0.14 0.07 -0.27 -0.04 1.21 1.11 3dktA1 ILE 167 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.58 3dktA1 ILE 167 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 3dktA1 GLU 168 H -0.03 0.23 0.13 -0.55 8.60 8.38 3dktA1 GLU 168 HA 0.05 0.08 0.72 -0.75 4.29 4.39 3dktA1 GLU 168 HB2 0.11 0.06 -0.32 -0.04 2.09 1.90 3dktA1 GLU 168 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 3dktA1 GLU 168 HG2 -0.10 0.00 -0.31 -0.04 2.34 1.89 3dktA1 GLU 168 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 3dktA1 GLY 169 H -0.66 0.14 -0.00 -0.55 8.43 7.36 3dktA1 GLY 169 HA2 -0.19 0.22 0.65 -0.51 4.01 4.18 3dktA1 GLY 169 HA3 -0.23 -0.12 0.41 -0.51 4.01 3.56 3dktA1 PRO 170 HA -0.22 0.24 0.72 -0.51 4.44 4.67 3dktA1 PRO 170 HB2 -0.06 -0.03 -0.04 -0.04 2.28 2.10 3dktA1 PRO 170 HB3 -0.06 0.13 0.10 -0.04 2.02 2.14 3dktA1 PRO 170 HG2 -0.05 0.06 0.02 -0.04 2.03 2.02 3dktA1 PRO 170 HG3 -0.07 0.07 0.04 -0.04 2.03 2.02 3dktA1 PRO 170 HD2 -0.11 -0.05 -0.11 -0.04 3.68 3.37 3dktA1 PRO 170 HD3 -0.12 0.16 0.06 -0.04 3.65 3.71 3dktA1 TYR 171 H -0.02 0.33 0.15 -0.55 8.29 8.20 3dktA1 TYR 171 HA -0.02 0.21 1.12 -0.75 4.56 5.12 3dktA1 TYR 171 HB2 0.04 0.15 0.15 -0.04 3.06 3.37 3dktA1 TYR 171 HB3 0.06 -0.01 0.03 -0.04 2.98 3.02 3dktA1 TYR 171 HD2 -0.09 0.16 -0.06 -0.04 7.15 7.12 3dktA1 TYR 171 HE2 -0.27 0.00 -0.05 -0.04 6.85 6.49 3dktA1 THR 172 H 0.15 0.68 0.40 -0.55 8.28 8.96 3dktA1 THR 172 HA 0.04 0.28 1.14 -0.75 4.39 5.10 3dktA1 THR 172 HB 0.04 0.01 -0.03 -0.04 4.32 4.30 3dktA1 THR 172 HG23 -0.10 -0.03 -0.32 -0.04 1.22 0.72 3dktA1 LEU 173 H -0.03 0.57 0.33 -0.55 8.37 8.69 3dktA1 LEU 173 HA -0.04 0.31 1.08 -0.75 4.35 4.96 3dktA1 LEU 173 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.61 3dktA1 LEU 173 HB3 -0.06 -0.12 0.17 -0.04 1.64 1.59 3dktA1 LEU 173 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 3dktA1 LEU 173 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.60 3dktA1 LEU 173 HD23 -0.04 0.05 -0.00 -0.04 0.89 0.86 3dktA1 VAL 174 H -0.14 0.54 0.21 -0.55 8.24 8.29 3dktA1 VAL 174 HA -0.17 0.26 0.96 -0.75 4.13 4.42 3dktA1 VAL 174 HB -0.20 -0.06 0.01 -0.04 2.12 1.83 3dktA1 VAL 174 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.66 3dktA1 VAL 174 HG23 -0.78 0.02 -0.15 -0.04 0.95 -0.00 3dktA1 ILE 175 H -0.12 0.47 0.22 -0.55 8.25 8.27 3dktA1 ILE 175 HA -0.06 0.15 0.96 -0.75 4.18 4.47 3dktA1 ILE 175 HB -0.07 0.02 -0.65 -0.04 1.89 1.14 3dktA1 ILE 175 HG12 -0.03 0.04 0.03 -0.04 1.49 1.48 3dktA1 ILE 175 HG13 -0.03 -0.03 -0.15 -0.04 1.21 0.96 3dktA1 ILE 175 HG23 -0.11 0.03 -0.28 -0.04 0.93 0.53 3dktA1 ILE 175 HD13 0.14 0.03 -0.20 -0.04 0.88 0.81 3dktA1 ASN 176 H -0.03 0.56 0.18 -0.55 8.53 8.69 3dktA1 ASN 176 HA -0.09 0.32 0.68 -0.75 4.76 4.91 3dktA1 ASN 176 HB2 -0.04 0.12 -0.07 -0.04 2.88 2.85 3dktA1 ASN 176 HB3 0.03 -0.09 0.13 -0.04 2.79 2.82 3dktA1 ASN 176 HD21 -0.03 -0.09 0.12 -0.04 7.03 6.99 3dktA1 ASN 176 HD22 -0.07 0.54 0.33 -0.04 7.74 8.50 3dktA1 THR 177 H -0.06 0.41 0.22 -0.55 8.28 8.30 3dktA1 THR 177 HA 0.04 0.08 0.38 -0.75 4.39 4.14 3dktA1 THR 177 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 3dktA1 THR 177 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 3dktA1 ASP 178 H 0.03 0.14 -0.06 -0.55 8.40 7.96 3dktA1 ASP 178 HA 0.08 0.10 0.46 -0.75 4.63 4.51 3dktA1 ASP 178 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 3dktA1 ASP 178 HB3 0.04 0.05 0.00 -0.04 2.70 2.75 3dktA1 ARG 179 H 0.09 0.10 -0.21 -0.55 8.46 7.89 3dktA1 ARG 179 HA 0.15 0.05 0.44 -0.75 4.34 4.23 3dktA1 ARG 179 HB2 0.12 0.06 0.08 -0.04 1.90 2.12 3dktA1 ARG 179 HB3 0.25 0.00 -0.08 -0.04 1.80 1.93 3dktA1 ARG 179 HG2 0.11 -0.05 0.08 -0.04 1.67 1.77 3dktA1 ARG 179 HG3 0.07 0.17 0.14 -0.04 1.67 2.00 3dktA1 ARG 179 HD2 0.14 -0.02 -0.02 -0.04 3.22 3.28 3dktA1 ARG 179 HD3 0.26 -0.02 0.02 -0.04 3.22 3.44 3dktA1 TRP 180 H 0.28 0.49 -0.38 -0.55 7.97 7.82 3dktA1 TRP 180 HA 0.08 0.02 0.49 -0.75 4.62 4.46 3dktA1 TRP 180 HB2 -0.04 0.11 -0.02 -0.04 3.23 3.24 3dktA1 TRP 180 HB3 0.01 0.07 0.01 -0.04 3.23 3.27 3dktA1 TRP 180 HD1 -0.19 0.02 -0.11 -0.04 7.22 6.90 3dktA1 TRP 180 HE1 -0.07 0.00 -0.12 -0.04 10.20 9.97 3dktA1 TRP 180 HE3 0.02 0.06 -0.19 -0.04 7.59 7.44 3dktA1 TRP 180 HZ2 0.01 -0.07 -0.12 -0.04 7.44 7.21 3dktA1 TRP 180 HZ3 0.02 0.03 -0.03 -0.04 7.13 7.11 3dktA1 TRP 180 HH2 0.01 -0.08 0.02 -0.04 7.19 7.10 3dktA1 ILE 181 H 0.22 0.40 -0.08 -0.55 8.25 8.24 3dktA1 ILE 181 HA 0.07 0.02 0.44 -0.75 4.18 3.95 3dktA1 ILE 181 HB 0.07 0.14 0.15 -0.04 1.89 2.21 3dktA1 ILE 181 HG12 0.16 -0.03 0.04 -0.04 1.49 1.61 3dktA1 ILE 181 HG13 0.16 0.27 0.14 -0.04 1.21 1.74 3dktA1 ILE 181 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.88 3dktA1 ILE 181 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.87 3dktA1 ASN 182 H 0.08 0.38 -0.43 -0.55 8.53 8.01 3dktA1 ASN 182 HA -0.06 0.05 0.42 -0.75 4.76 4.42 3dktA1 ASN 182 HB2 0.01 0.15 0.16 -0.04 2.88 3.17 3dktA1 ASN 182 HB3 -0.15 -0.03 0.02 -0.04 2.79 2.59 3dktA1 ASN 182 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.90 3dktA1 ASN 182 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 3dktA1 PHE 183 H 0.18 0.43 -0.05 -0.55 8.34 8.34 3dktA1 PHE 183 HA -0.16 0.07 0.57 -0.75 4.62 4.35 3dktA1 PHE 183 HB2 -0.53 0.10 0.11 -0.04 3.15 2.79 3dktA1 PHE 183 HB3 -0.30 -0.10 0.01 -0.04 3.06 2.62 3dktA1 PHE 183 HD2 -0.08 0.29 -0.00 -0.04 7.28 7.44 3dktA1 PHE 183 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.12 3dktA1 PHE 183 HZ -0.01 0.08 -0.11 -0.04 7.32 7.24 3dktA1 LEU 184 H -0.29 0.45 -0.41 -0.55 8.37 7.57 3dktA1 LEU 184 HA -0.31 -0.01 0.46 -0.75 4.35 3.74 3dktA1 LEU 184 HB2 -0.64 0.22 0.12 -0.04 1.64 1.30 3dktA1 LEU 184 HB3 -0.19 0.09 0.01 -0.04 1.64 1.52 3dktA1 LEU 184 HG -0.30 -0.02 0.02 -0.04 1.64 1.31 3dktA1 LEU 184 HD13 -0.04 0.00 0.07 -0.04 0.93 0.92 3dktA1 LEU 184 HD23 -0.59 -0.02 0.08 -0.04 0.89 0.32 3dktA1 LYS 185 H -0.12 0.21 -0.60 -0.55 8.42 7.35 3dktA1 LYS 185 HA -0.05 0.07 0.50 -0.75 4.32 4.08 3dktA1 LYS 185 HB2 -0.09 0.21 0.23 -0.04 1.87 2.17 3dktA1 LYS 185 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.66 3dktA1 LYS 185 HG2 -0.06 0.17 0.14 -0.04 1.46 1.67 3dktA1 LYS 185 HG3 -0.05 -0.06 0.05 -0.04 1.46 1.36 3dktA1 LYS 185 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3dktA1 LYS 185 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 3dktA1 LYS 185 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 3dktA1 LYS 185 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3dktA1 GLU 186 H -0.09 0.24 -0.02 -0.55 8.60 8.18 3dktA1 GLU 186 HA 0.01 0.10 0.44 -0.75 4.29 4.08 3dktA1 GLU 186 HB2 -0.09 0.03 0.15 -0.04 2.09 2.13 3dktA1 GLU 186 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.94 3dktA1 GLU 186 HG2 -0.08 -0.05 0.08 -0.04 2.34 2.25 3dktA1 GLU 186 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 3dktA1 GLU 187 H -0.05 0.31 -0.34 -0.55 8.60 7.98 3dktA1 GLU 187 HA 0.03 0.13 0.81 -0.75 4.29 4.50 3dktA1 GLU 187 HB2 -0.05 0.01 0.15 -0.04 2.09 2.16 3dktA1 GLU 187 HB3 -0.05 -0.03 0.27 -0.04 1.99 2.14 3dktA1 GLU 187 HG2 0.03 -0.08 0.11 -0.04 2.34 2.36 3dktA1 GLU 187 HG3 0.09 -0.01 0.13 -0.04 2.34 2.51 3dktA1 ALA 188 H 0.24 0.38 -0.56 -0.55 8.40 7.91 3dktA1 ALA 188 HA 0.01 0.12 0.74 -0.75 4.34 4.45 3dktA1 ALA 188 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 3dktA1 GLY 189 H 0.05 0.21 -0.04 -0.55 8.43 8.09 3dktA1 GLY 189 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 3dktA1 GLY 189 HA3 -0.06 0.11 0.29 -0.51 4.01 3.83 3dktA1 HIS 190 H 0.27 -0.03 -0.21 -0.55 8.41 7.90 3dktA1 HIS 190 HA 0.04 0.22 0.79 -0.75 4.63 4.93 3dktA1 HIS 190 HB2 0.07 -0.02 0.02 -0.04 3.26 3.29 3dktA1 HIS 190 HB3 0.04 0.02 0.05 -0.04 3.20 3.26 3dktA1 HIS 190 HD2 0.01 -0.19 -0.31 -0.04 6.97 6.44 3dktA1 HIS 190 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.71 3dktA1 TYR 191 H 0.26 0.13 0.06 -0.55 8.29 8.19 3dktA1 TYR 191 HA 0.06 0.15 0.39 -0.75 4.56 4.41 3dktA1 TYR 191 HB2 0.06 0.15 -0.12 -0.04 3.06 3.10 3dktA1 TYR 191 HB3 0.05 -0.06 -0.07 -0.04 2.98 2.85 3dktA1 TYR 191 HD2 0.04 0.02 -0.13 -0.04 7.15 7.05 3dktA1 TYR 191 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.73 3dktA1 PRO 192 HA -0.00 0.05 0.43 -0.51 4.44 4.41 3dktA1 PRO 192 HB2 -0.16 -0.13 0.12 -0.04 2.28 2.06 3dktA1 PRO 192 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 3dktA1 PRO 192 HG2 -0.30 0.09 0.08 -0.04 2.03 1.86 3dktA1 PRO 192 HG3 -0.15 0.09 0.09 -0.04 2.03 2.01 3dktA1 PRO 192 HD2 -1.52 0.14 0.15 -0.04 3.68 2.41 3dktA1 PRO 192 HD3 -0.36 0.19 0.14 -0.04 3.65 3.58 3dktA1 LEU 193 H 0.05 0.26 0.29 -0.55 8.37 8.42 3dktA1 LEU 193 HA 0.13 0.09 0.53 -0.75 4.35 4.34 3dktA1 LEU 193 HB2 -0.06 0.12 0.20 -0.04 1.64 1.86 3dktA1 LEU 193 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.65 3dktA1 LEU 193 HG 0.15 -0.04 -0.13 -0.04 1.64 1.58 3dktA1 LEU 193 HD13 0.05 0.00 0.05 -0.04 0.93 0.99 3dktA1 LEU 193 HD23 -0.36 0.04 -0.12 -0.04 0.89 0.41 3dktA1 GLU 194 H 0.28 0.12 -0.08 -0.55 8.60 8.37 3dktA1 GLU 194 HA 0.35 0.08 0.30 -0.75 4.29 4.28 3dktA1 GLU 194 HB2 0.12 -0.06 0.06 -0.04 2.09 2.17 3dktA1 GLU 194 HB3 0.10 0.09 -0.01 -0.04 1.99 2.13 3dktA1 GLU 194 HG2 0.14 0.08 0.04 -0.04 2.34 2.55 3dktA1 GLU 194 HG3 0.64 -0.00 0.07 -0.04 2.34 3.00 3dktA1 LYS 195 H 0.09 0.12 -0.35 -0.55 8.42 7.72 3dktA1 LYS 195 HA 0.09 0.10 0.33 -0.75 4.32 4.09 3dktA1 LYS 195 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 3dktA1 LYS 195 HB3 0.16 0.04 -0.02 -0.04 1.79 1.93 3dktA1 LYS 195 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 3dktA1 LYS 195 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.37 3dktA1 LYS 195 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 3dktA1 LYS 195 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.51 3dktA1 LYS 195 HE2 -0.13 -0.00 0.02 -0.04 2.99 2.83 3dktA1 LYS 195 HE3 -0.12 0.01 0.00 -0.04 2.99 2.85 3dktA1 ARG 196 H 0.21 0.37 -0.16 -0.55 8.46 8.34 3dktA1 ARG 196 HA 0.15 0.08 0.53 -0.75 4.34 4.35 3dktA1 ARG 196 HB2 0.25 0.13 0.11 -0.04 1.90 2.35 3dktA1 ARG 196 HB3 0.12 -0.01 -0.01 -0.04 1.80 1.85 3dktA1 ARG 196 HG2 0.01 0.01 -0.02 -0.04 1.67 1.62 3dktA1 ARG 196 HG3 0.04 0.00 -0.03 -0.04 1.67 1.63 3dktA1 ARG 196 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 3dktA1 ARG 196 HD3 0.03 -0.00 0.10 -0.04 3.22 3.31 3dktA1 VAL 197 H 0.15 0.64 -0.05 -0.55 8.24 8.43 3dktA1 VAL 197 HA 0.08 0.04 0.47 -0.75 4.13 3.97 3dktA1 VAL 197 HB 0.16 0.12 0.03 -0.04 2.12 2.39 3dktA1 VAL 197 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 3dktA1 VAL 197 HG23 0.18 0.01 -0.06 -0.04 0.95 1.04 3dktA1 GLU 198 H 0.10 0.51 -0.09 -0.55 8.60 8.57 3dktA1 GLU 198 HA 0.06 0.08 0.24 -0.75 4.29 3.92 3dktA1 GLU 198 HB2 0.07 -0.02 0.11 -0.04 2.09 2.21 3dktA1 GLU 198 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 3dktA1 GLU 198 HG2 0.02 0.41 0.05 -0.04 2.34 2.78 3dktA1 GLU 198 HG3 0.03 -0.08 -0.02 -0.04 2.34 2.23 3dktA1 GLU 199 H 0.09 0.32 -0.49 -0.55 8.60 7.98 3dktA1 GLU 199 HA 0.06 0.01 0.67 -0.75 4.29 4.28 3dktA1 GLU 199 HB2 0.08 0.05 0.25 -0.04 2.09 2.44 3dktA1 GLU 199 HB3 0.05 -0.04 0.03 -0.04 1.99 2.00 3dktA1 GLU 199 HG2 0.07 -0.05 0.06 -0.04 2.34 2.37 3dktA1 GLU 199 HG3 0.09 0.07 0.08 -0.04 2.34 2.54 3dktA1 CYS 200 H 0.06 0.64 0.02 -0.55 8.50 8.67 3dktA1 CYS 200 HA 0.04 0.03 0.41 -0.75 4.58 4.31 3dktA1 CYS 200 HB2 0.05 0.13 0.21 -0.04 2.97 3.31 3dktA1 CYS 200 HB3 0.03 -0.03 0.08 -0.04 2.97 3.01 3dktA1 LEU 201 H 0.07 0.17 -0.88 -0.55 8.37 7.19 3dktA1 LEU 201 HA 0.09 0.12 0.68 -0.75 4.35 4.48 3dktA1 LEU 201 HB2 0.08 0.03 -0.03 -0.04 1.64 1.68 3dktA1 LEU 201 HB3 0.13 -0.02 0.01 -0.04 1.64 1.73 3dktA1 LEU 201 HG 0.06 0.04 -0.19 -0.04 1.64 1.50 3dktA1 LEU 201 HD13 0.05 -0.01 -0.27 -0.04 0.93 0.66 3dktA1 LEU 201 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 3dktA1 ARG 202 H 0.08 0.60 -0.26 -0.55 8.46 8.33 3dktA1 ARG 202 HA 0.07 0.03 0.43 -0.75 4.34 4.12 3dktA1 ARG 202 HB2 0.18 0.04 -0.26 -0.04 1.90 1.82 3dktA1 ARG 202 HB3 0.11 -0.01 0.31 -0.04 1.80 2.17 3dktA1 ARG 202 HG2 0.06 -0.05 0.05 -0.04 1.67 1.70 3dktA1 ARG 202 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 3dktA1 ARG 202 HD2 0.10 0.02 0.02 -0.04 3.22 3.32 3dktA1 ARG 202 HD3 0.07 -0.05 0.00 -0.04 3.22 3.20 3dktA1 GLY 203 H 0.06 0.40 0.22 -0.55 8.43 8.57 3dktA1 GLY 203 HA2 0.04 -0.05 0.32 -0.51 4.01 3.81 3dktA1 GLY 203 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 3dktA1 GLY 204 H 0.07 0.05 -0.39 -0.55 8.43 7.61 3dktA1 GLY 204 HA2 0.03 0.03 0.55 -0.51 4.01 4.11 3dktA1 GLY 204 HA3 0.07 0.30 0.40 -0.51 4.01 4.27 3dktA1 LYS 205 H 0.02 0.25 0.26 -0.55 8.42 8.40 3dktA1 LYS 205 HA -0.01 0.18 0.93 -0.75 4.32 4.67 3dktA1 LYS 205 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.84 3dktA1 LYS 205 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.76 3dktA1 LYS 205 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3dktA1 LYS 205 HG3 -0.01 -0.05 -0.22 -0.04 1.46 1.14 3dktA1 LYS 205 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 3dktA1 LYS 205 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 3dktA1 LYS 205 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3dktA1 LYS 205 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.87 3dktA1 ILE 206 H -0.08 0.20 0.14 -0.55 8.25 7.97 3dktA1 ILE 206 HA -0.11 0.21 1.09 -0.75 4.18 4.61 3dktA1 ILE 206 HB -0.27 -0.05 0.11 -0.04 1.89 1.64 3dktA1 ILE 206 HG12 -0.05 0.08 -0.24 -0.04 1.49 1.24 3dktA1 ILE 206 HG13 -0.05 -0.03 -0.36 -0.04 1.21 0.72 3dktA1 ILE 206 HG23 -0.41 -0.01 -0.19 -0.04 0.93 0.28 3dktA1 ILE 206 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 3dktA1 ILE 207 H -0.13 0.73 0.25 -0.55 8.25 8.55 3dktA1 ILE 207 HA -0.08 0.17 1.11 -0.75 4.18 4.63 3dktA1 ILE 207 HB -0.05 -0.09 0.09 -0.04 1.89 1.80 3dktA1 ILE 207 HG12 -0.01 0.01 -0.28 -0.04 1.49 1.18 3dktA1 ILE 207 HG13 -0.08 0.00 -0.15 -0.04 1.21 0.94 3dktA1 ILE 207 HG23 0.14 0.05 -0.07 -0.04 0.93 1.00 3dktA1 ILE 207 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 3dktA1 THR 208 H -0.12 0.16 0.16 -0.55 8.28 7.93 3dktA1 THR 208 HA -0.13 0.31 0.74 -0.75 4.39 4.55 3dktA1 THR 208 HB -0.07 -0.05 0.05 -0.04 4.32 4.21 3dktA1 THR 208 HG23 -0.36 0.01 -0.02 -0.04 1.22 0.81 3dktA1 THR 209 H -0.14 0.37 0.31 -0.55 8.28 8.27 3dktA1 THR 209 HA -0.66 0.21 0.75 -0.75 4.39 3.94 3dktA1 THR 209 HB -0.37 0.18 -0.26 -0.04 4.32 3.83 3dktA1 THR 209 HG23 -0.19 0.01 -0.14 -0.04 1.22 0.86 3dktA1 PRO 210 HA -0.15 0.11 0.79 -0.51 4.44 4.68 3dktA1 PRO 210 HB2 -0.08 0.07 0.22 -0.04 2.28 2.45 3dktA1 PRO 210 HB3 -0.07 0.00 0.16 -0.04 2.02 2.07 3dktA1 PRO 210 HG2 -0.03 0.09 0.07 -0.04 2.03 2.12 3dktA1 PRO 210 HG3 -0.08 0.01 0.04 -0.04 2.03 1.95 3dktA1 PRO 210 HD2 -0.69 0.16 0.11 -0.04 3.68 3.22 3dktA1 PRO 210 HD3 -0.61 0.19 0.22 -0.04 3.65 3.41 3dktA1 ARG 211 H -0.33 0.05 -0.42 -0.55 8.46 7.20 3dktA1 ARG 211 HA -0.17 0.23 0.84 -0.75 4.34 4.49 3dktA1 ARG 211 HB2 -0.43 -0.00 -0.12 -0.04 1.90 1.31 3dktA1 ARG 211 HB3 -0.28 0.02 -0.04 -0.04 1.80 1.47 3dktA1 ARG 211 HG2 -0.22 -0.07 -0.29 -0.04 1.67 1.05 3dktA1 ARG 211 HG3 0.09 -0.03 -0.09 -0.04 1.67 1.61 3dktA1 ARG 211 HD2 0.15 -0.04 -0.03 -0.04 3.22 3.26 3dktA1 ARG 211 HD3 0.02 0.08 -0.03 -0.04 3.22 3.25 3dktA1 ILE 212 H -0.30 0.09 -0.00 -0.55 8.25 7.48 3dktA1 ILE 212 HA -0.23 0.25 0.71 -0.75 4.18 4.15 3dktA1 ILE 212 HB -0.17 -0.12 -0.05 -0.04 1.89 1.51 3dktA1 ILE 212 HG12 -0.37 -0.05 -0.23 -0.04 1.49 0.80 3dktA1 ILE 212 HG13 -0.19 0.01 -0.28 -0.04 1.21 0.70 3dktA1 ILE 212 HG23 -0.64 0.03 -0.22 -0.04 0.93 0.05 3dktA1 ILE 212 HD13 -0.11 0.00 -0.47 -0.04 0.88 0.27 3dktA1 GLU 213 H -0.08 0.14 0.12 -0.55 8.60 8.23 3dktA1 GLU 213 HA -0.05 0.14 0.75 -0.75 4.29 4.38 3dktA1 GLU 213 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 3dktA1 GLU 213 HB3 -0.02 0.02 0.06 -0.04 1.99 2.02 3dktA1 GLU 213 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 3dktA1 GLU 213 HG3 -0.06 -0.03 -0.21 -0.04 2.34 2.00 3dktA1 ASP 214 H -0.04 -0.01 -0.01 -0.55 8.40 7.78 3dktA1 ASP 214 HA 0.02 0.23 0.98 -0.75 4.63 5.10 3dktA1 ASP 214 HB2 0.00 0.06 0.22 -0.04 2.71 2.95 3dktA1 ASP 214 HB3 0.01 -0.05 0.20 -0.04 2.70 2.82 3dktA1 ALA 215 H 0.00 0.26 0.23 -0.55 8.40 8.35 3dktA1 ALA 215 HA -0.04 0.21 0.90 -0.75 4.34 4.65 3dktA1 ALA 215 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.32 3dktA1 LEU 216 H -0.04 0.60 0.35 -0.55 8.37 8.73 3dktA1 LEU 216 HA 0.02 0.27 0.95 -0.75 4.35 4.84 3dktA1 LEU 216 HB2 -0.01 -0.12 -0.41 -0.04 1.64 1.06 3dktA1 LEU 216 HB3 -0.10 -0.10 -0.03 -0.04 1.64 1.37 3dktA1 LEU 216 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 3dktA1 LEU 216 HD13 0.08 0.06 -0.05 -0.04 0.93 0.97 3dktA1 LEU 216 HD23 0.17 -0.02 -0.17 -0.04 0.89 0.83 3dktA1 VAL 217 H 0.06 0.62 0.37 -0.55 8.24 8.73 3dktA1 VAL 217 HA 0.03 0.31 1.15 -0.75 4.13 4.86 3dktA1 VAL 217 HB 0.08 0.01 0.11 -0.04 2.12 2.28 3dktA1 VAL 217 HG13 0.30 0.00 -0.19 -0.04 0.97 1.04 3dktA1 VAL 217 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.79 3dktA1 VAL 218 H 0.08 0.42 0.34 -0.55 8.24 8.53 3dktA1 VAL 218 HA 0.25 0.53 1.13 -0.75 4.13 5.28 3dktA1 VAL 218 HB 0.28 0.07 0.02 -0.04 2.12 2.45 3dktA1 VAL 218 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.62 3dktA1 VAL 218 HG23 0.07 -0.03 -0.16 -0.04 0.95 0.79 3dktA1 SER 219 H 0.10 0.38 0.27 -0.55 8.46 8.66 3dktA1 SER 219 HA 0.00 0.31 1.11 -0.75 4.49 5.17 3dktA1 SER 219 HB2 -0.35 -0.10 0.03 -0.04 3.95 3.50 3dktA1 SER 219 HB3 -0.23 0.09 -0.01 -0.04 3.93 3.74 3dktA1 GLU 220 H -0.03 0.63 0.19 -0.55 8.60 8.85 3dktA1 GLU 220 HA 0.12 0.13 0.75 -0.75 4.29 4.54 3dktA1 GLU 220 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 3dktA1 GLU 220 HB3 0.06 0.00 0.19 -0.04 1.99 2.20 3dktA1 GLU 220 HG2 0.19 0.15 -0.02 -0.04 2.34 2.62 3dktA1 GLU 220 HG3 0.10 -0.04 -0.10 -0.04 2.34 2.25 3dktA1 ARG 221 H -0.07 0.07 -0.59 -0.55 8.46 7.31 3dktA1 ARG 221 HA -0.07 0.06 0.55 -0.75 4.34 4.12 3dktA1 ARG 221 HB2 -0.08 0.08 0.09 -0.04 1.90 1.96 3dktA1 ARG 221 HB3 -0.13 -0.07 -0.10 -0.04 1.80 1.46 3dktA1 ARG 221 HG2 -0.09 -0.06 -0.14 -0.04 1.67 1.34 3dktA1 ARG 221 HG3 -0.08 0.23 -0.39 -0.04 1.67 1.39 3dktA1 ARG 221 HD2 -0.07 0.08 -0.07 -0.04 3.22 3.12 3dktA1 ARG 221 HD3 -0.09 -0.16 -0.17 -0.04 3.22 2.76 3dktA1 GLY 222 H -0.02 0.02 -0.42 -0.55 8.43 7.46 3dktA1 GLY 222 HA2 -0.01 -0.08 0.27 -0.51 4.01 3.68 3dktA1 GLY 222 HA3 -0.03 0.21 0.38 -0.51 4.01 4.06 3dktA1 GLY 223 H -0.05 0.07 0.11 -0.55 8.43 8.02 3dktA1 GLY 223 HA2 -0.07 -0.00 0.26 -0.51 4.01 3.69 3dktA1 GLY 223 HA3 -0.07 0.19 0.42 -0.51 4.01 4.03 3dktA1 ASP 224 H -0.25 -0.10 -0.04 -0.55 8.40 7.46 3dktA1 ASP 224 HA -0.37 0.13 0.98 -0.75 4.63 4.61 3dktA1 ASP 224 HB2 -1.13 0.03 0.02 -0.04 2.71 1.59 3dktA1 ASP 224 HB3 -0.95 0.12 0.10 -0.04 2.70 1.93 3dktA1 PHE 225 H -0.20 -0.08 0.08 -0.55 8.34 7.59 3dktA1 PHE 225 HA -0.24 0.28 1.02 -0.75 4.62 4.92 3dktA1 PHE 225 HB2 -0.03 -0.10 0.27 -0.04 3.15 3.25 3dktA1 PHE 225 HB3 0.04 0.08 0.04 -0.04 3.06 3.18 3dktA1 PHE 225 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.24 3dktA1 PHE 225 HE2 0.01 0.09 -0.08 -0.04 7.38 7.37 3dktA1 PHE 225 HZ 0.06 0.19 -0.29 -0.04 7.32 7.24 3dktA1 LYS 226 H -0.24 0.34 0.06 -0.55 8.42 8.02 3dktA1 LYS 226 HA -0.05 0.11 0.51 -0.75 4.32 4.15 3dktA1 LYS 226 HB2 -0.20 0.03 0.11 -0.04 1.87 1.78 3dktA1 LYS 226 HB3 -0.11 0.02 -0.16 -0.04 1.79 1.49 3dktA1 LYS 226 HG2 -0.05 -0.02 -0.12 -0.04 1.46 1.23 3dktA1 LYS 226 HG3 -0.10 -0.04 -0.14 -0.04 1.46 1.14 3dktA1 LYS 226 HD2 -0.08 0.03 -0.08 -0.04 1.69 1.51 3dktA1 LYS 226 HD3 -0.03 0.00 -0.10 -0.04 1.68 1.51 3dktA1 LYS 226 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3dktA1 LYS 226 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.88 3dktA1 LEU 227 H 0.07 0.76 0.40 -0.55 8.37 9.04 3dktA1 LEU 227 HA 0.33 0.16 0.94 -0.75 4.35 5.02 3dktA1 LEU 227 HB2 0.25 -0.01 0.04 -0.04 1.64 1.89 3dktA1 LEU 227 HB3 0.10 0.09 0.16 -0.04 1.64 1.95 3dktA1 LEU 227 HG 0.12 -0.09 -0.32 -0.04 1.64 1.31 3dktA1 LEU 227 HD13 0.31 0.05 -0.00 -0.04 0.93 1.24 3dktA1 LEU 227 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 3dktA1 ILE 228 H 0.15 0.54 0.05 -0.55 8.25 8.44 3dktA1 ILE 228 HA 0.10 0.09 0.79 -0.75 4.18 4.41 3dktA1 ILE 228 HB -0.05 -0.06 -0.06 -0.04 1.89 1.69 3dktA1 ILE 228 HG12 -0.18 0.04 -0.18 -0.04 1.49 1.13 3dktA1 ILE 228 HG13 -0.15 -0.07 -0.47 -0.04 1.21 0.48 3dktA1 ILE 228 HG23 0.03 0.01 -0.22 -0.04 0.93 0.71 3dktA1 ILE 228 HD13 -1.07 0.01 -0.16 -0.04 0.88 -0.38 3dktA1 LEU 229 H 0.18 0.34 0.17 -0.55 8.37 8.51 3dktA1 LEU 229 HA 0.22 0.16 0.72 -0.75 4.35 4.70 3dktA1 LEU 229 HB2 0.11 0.10 -0.12 -0.04 1.64 1.69 3dktA1 LEU 229 HB3 0.12 -0.08 -0.28 -0.04 1.64 1.35 3dktA1 LEU 229 HG 0.04 -0.01 -0.13 -0.04 1.64 1.50 3dktA1 LEU 229 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3dktA1 LEU 229 HD23 0.10 0.03 -0.30 -0.04 0.89 0.68 3dktA1 GLY 230 H 0.23 0.85 0.22 -0.55 8.43 9.19 3dktA1 GLY 230 HA2 0.27 0.06 0.84 -0.51 4.01 4.67 3dktA1 GLY 230 HA3 0.24 0.12 0.22 -0.51 4.01 4.09 3dktA1 GLN 231 H 0.28 0.23 0.09 -0.55 8.47 8.53 3dktA1 GLN 231 HA 0.24 0.09 0.77 -0.75 4.36 4.70 3dktA1 GLN 231 HB2 0.67 -0.07 -0.04 -0.04 2.15 2.66 3dktA1 GLN 231 HB3 0.68 0.00 0.05 -0.04 2.02 2.71 3dktA1 GLN 231 HG2 0.38 -0.06 -0.09 -0.04 2.40 2.59 3dktA1 GLN 231 HG3 0.24 0.33 -0.32 -0.04 2.39 2.59 3dktA1 GLN 231 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 3dktA1 GLN 231 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.66 3dktA1 ASP 232 H 0.10 0.12 -0.02 -0.55 8.40 8.06 3dktA1 ASP 232 HA 0.04 0.05 0.41 -0.75 4.63 4.37 3dktA1 ASP 232 HB2 0.02 0.00 0.04 -0.04 2.71 2.73 3dktA1 ASP 232 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 3dktA1 LEU 233 H -0.12 0.06 0.13 -0.55 8.37 7.89 3dktA1 LEU 233 HA -0.09 0.24 0.49 -0.75 4.35 4.24 3dktA1 LEU 233 HB2 -0.33 -0.04 0.15 -0.04 1.64 1.38 3dktA1 LEU 233 HB3 -0.47 0.01 -0.04 -0.04 1.64 1.10 3dktA1 LEU 233 HG -0.32 -0.05 0.05 -0.04 1.64 1.29 3dktA1 LEU 233 HD13 -1.15 -0.00 -0.04 -0.04 0.93 -0.29 3dktA1 LEU 233 HD23 -0.29 0.03 -0.10 -0.04 0.89 0.49 3dktA1 SER 234 H -0.01 0.54 0.38 -0.55 8.46 8.82 3dktA1 SER 234 HA -0.08 0.17 0.97 -0.75 4.49 4.79 3dktA1 SER 234 HB2 -0.14 -0.11 -0.09 -0.04 3.95 3.56 3dktA1 SER 234 HB3 -0.18 -0.00 0.07 -0.04 3.93 3.78 3dktA1 ILE 235 H -0.14 0.20 0.19 -0.55 8.25 7.96 3dktA1 ILE 235 HA -0.11 0.35 1.25 -0.75 4.18 4.92 3dktA1 ILE 235 HB 0.05 -0.03 0.13 -0.04 1.89 2.00 3dktA1 ILE 235 HG12 0.15 0.09 -0.07 -0.04 1.49 1.62 3dktA1 ILE 235 HG13 0.08 -0.04 -0.18 -0.04 1.21 1.03 3dktA1 ILE 235 HG23 0.32 0.02 -0.07 -0.04 0.93 1.16 3dktA1 ILE 235 HD13 0.22 -0.02 -0.10 -0.04 0.88 0.93 3dktA1 GLY 236 H -0.84 0.36 0.21 -0.55 8.43 7.62 3dktA1 GLY 236 HA2 -0.32 0.23 0.77 -0.51 4.01 4.18 3dktA1 GLY 236 HA3 -0.83 -0.02 0.21 -0.51 4.01 2.86 3dktA1 TYR 237 H 0.24 0.12 -0.05 -0.55 8.29 8.05 3dktA1 TYR 237 HA 0.15 0.13 1.05 -0.75 4.56 5.13 3dktA1 TYR 237 HB2 0.31 -0.01 -0.13 -0.04 3.06 3.19 3dktA1 TYR 237 HB3 0.25 0.08 -0.20 -0.04 2.98 3.07 3dktA1 TYR 237 HD2 0.11 -0.02 -0.18 -0.04 7.15 7.02 3dktA1 TYR 237 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.68 3dktA1 GLU 238 H -0.17 0.61 0.37 -0.55 8.60 8.86 3dktA1 GLU 238 HA -0.01 0.14 0.77 -0.75 4.29 4.43 3dktA1 GLU 238 HB2 0.10 -0.07 -0.13 -0.04 2.09 1.96 3dktA1 GLU 238 HB3 -0.10 0.01 0.09 -0.04 1.99 1.95 3dktA1 GLU 238 HG2 -0.11 -0.01 -0.10 -0.04 2.34 2.08 3dktA1 GLU 238 HG3 -0.14 0.02 0.01 -0.04 2.34 2.18 3dktA1 ASP 239 H -0.56 0.40 0.36 -0.55 8.40 8.05 3dktA1 ASP 239 HA -0.38 0.16 0.54 -0.75 4.63 4.21 3dktA1 ASP 239 HB2 -0.13 0.19 -0.34 -0.04 2.71 2.38 3dktA1 ASP 239 HB3 -0.12 -0.07 -0.15 -0.04 2.70 2.32 3dktA1 ARG 240 H -0.01 0.28 0.18 -0.55 8.46 8.36 3dktA1 ARG 240 HA 0.02 0.12 1.05 -0.75 4.34 4.77 3dktA1 ARG 240 HB2 0.21 0.03 -0.00 -0.04 1.90 2.09 3dktA1 ARG 240 HB3 0.09 0.00 0.17 -0.04 1.80 2.02 3dktA1 ARG 240 HG2 0.07 0.20 0.07 -0.04 1.67 1.97 3dktA1 ARG 240 HG3 0.11 0.01 0.01 -0.04 1.67 1.75 3dktA1 ARG 240 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.21 3dktA1 ARG 240 HD3 0.04 -0.11 -0.24 -0.04 3.22 2.87 3dktA1 GLU 241 H -0.00 0.38 0.04 -0.55 8.60 8.48 3dktA1 GLU 241 HA 0.00 0.21 0.80 -0.75 4.29 4.55 3dktA1 GLU 241 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 3dktA1 GLU 241 HB3 -0.00 0.03 0.10 -0.04 1.99 2.07 3dktA1 GLU 241 HG2 -0.02 0.07 -0.09 -0.04 2.34 2.26 3dktA1 GLU 241 HG3 -0.03 -0.06 -0.25 -0.04 2.34 1.96 3dktA1 LYS 242 H 0.02 0.32 -0.07 -0.55 8.42 8.14 3dktA1 LYS 242 HA 0.02 0.07 0.40 -0.75 4.32 4.06 3dktA1 LYS 242 HB2 0.01 0.09 0.02 -0.04 1.87 1.94 3dktA1 LYS 242 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3dktA1 LYS 242 HG2 0.01 0.04 0.05 -0.04 1.46 1.51 3dktA1 LYS 242 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.33 3dktA1 LYS 242 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 3dktA1 LYS 242 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3dktA1 LYS 242 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3dktA1 LYS 242 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3dktA1 ASP 243 H 0.01 0.40 0.40 -0.55 8.40 8.66 3dktA1 ASP 243 HA 0.05 0.25 1.02 -0.75 4.63 5.19 3dktA1 ASP 243 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 3dktA1 ASP 243 HB3 0.02 -0.03 0.20 -0.04 2.70 2.84 3dktA1 ALA 244 H 0.02 0.28 -0.23 -0.55 8.40 7.93 3dktA1 ALA 244 HA 0.02 -0.05 0.90 -0.75 4.34 4.45 3dktA1 ALA 244 HB3 0.00 0.02 -0.02 -0.04 1.41 1.38 3dktA1 VAL 245 H -0.03 0.58 0.39 -0.55 8.24 8.63 3dktA1 VAL 245 HA -0.00 0.20 1.15 -0.75 4.13 4.73 3dktA1 VAL 245 HB -0.08 -0.06 0.10 -0.04 2.12 2.04 3dktA1 VAL 245 HG13 0.05 0.02 -0.16 -0.04 0.97 0.83 3dktA1 VAL 245 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 3dktA1 ARG 246 H -0.14 0.87 0.39 -0.55 8.46 9.03 3dktA1 ARG 246 HA -0.21 0.35 1.27 -0.75 4.34 4.99 3dktA1 ARG 246 HB2 -0.10 -0.07 0.00 -0.04 1.90 1.69 3dktA1 ARG 246 HB3 -0.14 -0.13 0.21 -0.04 1.80 1.70 3dktA1 ARG 246 HG2 -0.08 0.12 0.04 -0.04 1.67 1.72 3dktA1 ARG 246 HG3 -0.07 -0.03 -0.10 -0.04 1.67 1.43 3dktA1 ARG 246 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.09 3dktA1 ARG 246 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.08 3dktA1 LEU 247 H -0.56 0.31 0.22 -0.55 8.37 7.79 3dktA1 LEU 247 HA -0.02 0.10 0.98 -0.75 4.35 4.66 3dktA1 LEU 247 HB2 -0.82 -0.03 0.01 -0.04 1.64 0.76 3dktA1 LEU 247 HB3 -0.04 0.17 0.23 -0.04 1.64 1.95 3dktA1 LEU 247 HG -0.33 -0.07 -0.14 -0.04 1.64 1.06 3dktA1 LEU 247 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.60 3dktA1 LEU 247 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 3dktA1 PHE 248 H -0.24 0.44 0.28 -0.55 8.34 8.27 3dktA1 PHE 248 HA 0.28 0.26 0.57 -0.75 4.62 4.97 3dktA1 PHE 248 HB2 0.12 -0.10 -0.20 -0.04 3.15 2.93 3dktA1 PHE 248 HB3 0.05 0.07 -0.29 -0.04 3.06 2.84 3dktA1 PHE 248 HD2 0.05 -0.01 -0.48 -0.04 7.28 6.80 3dktA1 PHE 248 HE2 0.04 0.11 -0.48 -0.04 7.38 7.01 3dktA1 PHE 248 HZ 0.01 0.02 -0.09 -0.04 7.32 7.21 3dktA1 ILE 249 H 0.42 0.18 0.06 -0.55 8.25 8.36 3dktA1 ILE 249 HA 0.14 0.37 1.10 -0.75 4.18 5.03 3dktA1 ILE 249 HB 0.21 -0.05 0.18 -0.04 1.89 2.18 3dktA1 ILE 249 HG12 0.21 0.09 -0.18 -0.04 1.49 1.57 3dktA1 ILE 249 HG13 0.30 -0.04 -0.34 -0.04 1.21 1.09 3dktA1 ILE 249 HG23 0.20 0.01 -0.15 -0.04 0.93 0.96 3dktA1 ILE 249 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.75 3dktA1 THR 250 H 0.15 0.41 0.24 -0.55 8.28 8.54 3dktA1 THR 250 HA 0.24 0.38 1.03 -0.75 4.39 5.29 3dktA1 THR 250 HB 0.24 -0.04 -0.02 -0.04 4.32 4.46 3dktA1 THR 250 HG23 0.51 0.08 0.13 -0.04 1.22 1.90 3dktA1 GLU 251 H 0.25 0.44 0.37 -0.55 8.60 9.11 3dktA1 GLU 251 HA 0.18 0.25 0.40 -0.75 4.29 4.36 3dktA1 GLU 251 HB2 -0.02 0.03 -0.30 -0.04 2.09 1.76 3dktA1 GLU 251 HB3 0.03 -0.04 -0.11 -0.04 1.99 1.83 3dktA1 GLU 251 HG2 0.07 -0.07 0.04 -0.04 2.34 2.34 3dktA1 GLU 251 HG3 -0.05 -0.08 0.04 -0.04 2.34 2.21 3dktA1 THR 252 H 0.24 0.38 0.19 -0.55 8.28 8.54 3dktA1 THR 252 HA 0.21 0.44 1.02 -0.75 4.39 5.30 3dktA1 THR 252 HB 0.27 -0.47 0.20 -0.04 4.32 4.29 3dktA1 THR 252 HG23 0.09 0.04 -0.19 -0.04 1.22 1.12 3dktA1 PHE 253 H 0.14 0.58 0.28 -0.55 8.34 8.80 3dktA1 PHE 253 HA 0.09 0.25 0.83 -0.75 4.62 5.04 3dktA1 PHE 253 HB2 0.08 0.08 0.07 -0.04 3.15 3.34 3dktA1 PHE 253 HB3 0.07 -0.09 -0.49 -0.04 3.06 2.51 3dktA1 PHE 253 HD2 0.07 0.06 -0.16 -0.04 7.28 7.21 3dktA1 PHE 253 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 3dktA1 PHE 253 HZ 0.36 -0.02 -0.13 -0.04 7.32 7.49 3dktA1 THR 254 H 0.20 0.50 0.33 -0.55 8.28 8.76 3dktA1 THR 254 HA -0.31 0.06 0.48 -0.75 4.39 3.87 3dktA1 THR 254 HB -0.11 0.13 -0.00 -0.04 4.32 4.30 3dktA1 THR 254 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.97 3dktA1 PHE 255 H 0.09 0.37 0.16 -0.55 8.34 8.40 3dktA1 PHE 255 HA 0.02 0.23 0.85 -0.75 4.62 4.96 3dktA1 PHE 255 HB2 0.13 -0.00 -0.34 -0.04 3.15 2.91 3dktA1 PHE 255 HB3 0.06 -0.03 -0.20 -0.04 3.06 2.86 3dktA1 PHE 255 HD2 0.04 -0.03 -0.22 -0.04 7.28 7.03 3dktA1 PHE 255 HE2 -0.01 0.02 -0.22 -0.04 7.38 7.13 3dktA1 PHE 255 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 3dktA1 GLN 256 H -0.75 0.59 0.24 -0.55 8.47 8.01 3dktA1 GLN 256 HA -0.12 0.13 0.54 -0.75 4.36 4.16 3dktA1 GLN 256 HB2 -0.04 0.07 0.07 -0.04 2.15 2.20 3dktA1 GLN 256 HB3 -0.10 -0.01 -0.25 -0.04 2.02 1.62 3dktA1 GLN 256 HG2 -0.19 -0.09 -0.04 -0.04 2.40 2.04 3dktA1 GLN 256 HG3 -0.13 -0.01 -0.46 -0.04 2.39 1.75 3dktA1 GLN 256 HE21 0.10 0.09 -0.07 -0.04 6.97 7.05 3dktA1 GLN 256 HE22 -0.04 -0.09 -0.09 -0.04 7.69 7.42 3dktA1 VAL 257 H -0.00 0.25 0.07 -0.55 8.24 8.01 3dktA1 VAL 257 HA -0.13 0.09 0.91 -0.75 4.13 4.25 3dktA1 VAL 257 HB -0.07 0.02 0.14 -0.04 2.12 2.17 3dktA1 VAL 257 HG13 -0.30 0.01 -0.26 -0.04 0.97 0.37 3dktA1 VAL 257 HG23 0.22 0.01 -0.10 -0.04 0.95 1.04 3dktA1 VAL 258 H -0.22 0.39 0.11 -0.55 8.24 7.98 3dktA1 VAL 258 HA -0.07 0.07 0.39 -0.75 4.13 3.77 3dktA1 VAL 258 HB -0.20 -0.08 0.18 -0.04 2.12 1.97 3dktA1 VAL 258 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.77 3dktA1 VAL 258 HG23 -0.12 -0.01 -0.12 -0.04 0.95 0.67 3dktA1 ASN 259 H -0.27 0.14 0.18 -0.55 8.53 8.04 3dktA1 ASN 259 HA -0.07 0.25 0.97 -0.75 4.76 5.16 3dktA1 ASN 259 HB2 -0.19 0.00 0.21 -0.04 2.88 2.86 3dktA1 ASN 259 HB3 -0.10 -0.09 0.07 -0.04 2.79 2.63 3dktA1 ASN 259 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.95 3dktA1 ASN 259 HD22 -0.09 0.02 -0.00 -0.04 7.74 7.63 3dktA1 PRO 260 HA -0.15 0.08 0.27 -0.51 4.44 4.13 3dktA1 PRO 260 HB2 0.05 0.02 -0.04 -0.04 2.28 2.27 3dktA1 PRO 260 HB3 -0.46 0.03 0.06 -0.04 2.02 1.61 3dktA1 PRO 260 HG2 0.16 0.00 0.05 -0.04 2.03 2.20 3dktA1 PRO 260 HG3 -0.04 0.14 -0.02 -0.04 2.03 2.07 3dktA1 PRO 260 HD2 0.01 0.02 0.19 -0.04 3.68 3.87 3dktA1 PRO 260 HD3 -0.02 0.57 0.21 -0.04 3.65 4.36 3dktA1 GLU 261 H 0.02 0.10 -0.37 -0.55 8.60 7.81 3dktA1 GLU 261 HA 0.13 0.17 0.38 -0.75 4.29 4.22 3dktA1 GLU 261 HB2 0.13 0.04 0.13 -0.04 2.09 2.35 3dktA1 GLU 261 HB3 0.08 0.01 0.08 -0.04 1.99 2.12 3dktA1 GLU 261 HG2 0.02 -0.07 -0.09 -0.04 2.34 2.17 3dktA1 GLU 261 HG3 0.05 0.06 -0.04 -0.04 2.34 2.38 3dktA1 ALA 262 H 0.06 0.35 -0.59 -0.55 8.40 7.67 3dktA1 ALA 262 HA 0.05 0.11 0.68 -0.75 4.34 4.44 3dktA1 ALA 262 HB3 -0.07 -0.02 0.11 -0.04 1.41 1.39 3dktA1 LEU 263 H 0.31 0.33 -0.34 -0.55 8.37 8.12 3dktA1 LEU 263 HA 0.32 0.21 1.07 -0.75 4.35 5.20 3dktA1 LEU 263 HB2 0.35 -0.11 -0.10 -0.04 1.64 1.74 3dktA1 LEU 263 HB3 0.15 0.27 0.20 -0.04 1.64 2.22 3dktA1 LEU 263 HG 0.13 0.03 -0.32 -0.04 1.64 1.45 3dktA1 LEU 263 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.87 3dktA1 LEU 263 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 3dktA1 ILE 264 H 0.19 0.43 0.32 -0.55 8.25 8.64 3dktA1 ILE 264 HA 0.05 0.34 0.89 -0.75 4.18 4.71 3dktA1 ILE 264 HB -0.01 -0.06 0.09 -0.04 1.89 1.88 3dktA1 ILE 264 HG12 -0.13 0.03 0.05 -0.04 1.49 1.41 3dktA1 ILE 264 HG13 -0.14 0.10 -0.51 -0.04 1.21 0.61 3dktA1 ILE 264 HG23 -0.06 -0.04 -0.16 -0.04 0.93 0.63 3dktA1 ILE 264 HD13 -0.69 -0.04 -0.05 -0.04 0.88 0.06 3dktA1 LEU 265 H 0.06 1.02 0.46 -0.55 8.37 9.36 3dktA1 LEU 265 HA 0.05 0.10 0.89 -0.75 4.35 4.64 3dktA1 LEU 265 HB2 0.07 0.10 0.09 -0.04 1.64 1.86 3dktA1 LEU 265 HB3 0.06 -0.04 0.12 -0.04 1.64 1.73 3dktA1 LEU 265 HG 0.10 -0.06 -0.08 -0.04 1.64 1.56 3dktA1 LEU 265 HD13 0.15 0.05 -0.09 -0.04 0.93 1.01 3dktA1 LEU 265 HD23 0.09 -0.03 0.04 -0.04 0.89 0.96 3dktA1 LEU 266 H 0.02 0.26 0.34 -0.55 8.37 8.45 3dktA1 LEU 266 HA 0.01 0.42 1.07 -0.75 4.35 5.10 3dktA1 LEU 266 HB2 0.01 -0.14 -0.01 -0.04 1.64 1.46 3dktA1 LEU 266 HB3 0.02 -0.09 0.00 -0.04 1.64 1.53 3dktA1 LEU 266 HG 0.00 0.06 -0.58 -0.04 1.64 1.09 3dktA1 LEU 266 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3dktA1 LEU 266 HD23 -0.01 0.10 -0.19 -0.04 0.89 0.75 3dktA1 LYS 267 H 0.02 0.12 0.15 -0.55 8.42 8.16 3dktA1 LYS 267 HA 0.02 0.05 0.20 -0.75 4.32 3.83 3dktA1 LYS 267 HB2 0.03 0.02 0.19 -0.04 1.87 2.06 3dktA1 LYS 267 HB3 0.04 -0.02 0.31 -0.04 1.79 2.08 3dktA1 LYS 267 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 3dktA1 LYS 267 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 3dktA1 LYS 267 HD2 0.08 0.04 0.05 -0.04 1.69 1.82 3dktA1 LYS 267 HD3 0.08 0.07 0.04 -0.04 1.68 1.83 3dktA1 LYS 267 HE2 0.06 -0.09 -0.11 -0.04 2.99 2.81 3dktA1 LYS 267 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04