============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 5 1.000 16.574 38.840 15.663 -99.200 -91.000 PHE 7 1.000 17.562 41.682 5.332 -99.200 -91.000 TYR 37 0.840 22.540 63.345 4.864 -99.200 -91.000 PHE 48 1.000 10.599 53.023 6.115 -99.200 -91.000 PHE 69 1.000 20.671 42.045 -0.908 -99.200 -91.000 TYR 73 0.840 26.008 41.589 -1.515 -99.200 -91.000 PHE 94 1.000 12.692 34.646 23.762 -99.200 -91.000 TRP 97 1.040 6.956 37.360 15.471 -99.200 -91.000 TRP6 97 1.020 5.004 36.832 14.267 -99.200 -91.000 PHE 99 1.000 6.376 43.155 12.529 -99.200 -91.000 PHE 110 1.000 20.298 37.771 2.961 -99.200 -91.000 TYR 113 0.840 22.248 30.161 5.728 -99.200 -91.000 PHE 122 1.000 3.721 40.432 9.375 -99.200 -91.000 TRP 128 1.040 9.199 42.949 -8.777 -99.200 -91.000 TRP6 128 1.020 10.663 44.708 -8.177 -99.200 -91.000 PHE 134 1.000 8.780 50.683 -7.301 -99.200 -91.000 PHE 151 1.000 3.309 44.669 17.290 -99.200 -91.000 TYR 169 0.840 12.725 57.925 16.412 -99.200 -91.000 TYR 172 0.840 12.648 55.051 21.447 -99.200 -91.000 TYR 175 0.840 10.395 50.677 25.753 -99.200 -91.000 TYR 179 0.840 1.918 48.994 18.364 -99.200 -91.000 PHE 183 1.000 15.626 49.858 20.452 -99.200 -91.000 TYR 186 0.840 23.232 43.439 16.888 -99.200 -91.000 HIS 188 0.900 26.845 44.379 11.701 -99.200 -91.000 TYR 200 0.840 17.398 46.788 28.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kd3A1 LYS 2 HA 0.07 0.03 0.31 -0.75 4.32 3.98 3kd3A1 LYS 2 HB2 -0.01 -0.06 -0.01 -0.04 1.87 1.75 3kd3A1 LYS 2 HB3 -0.10 -0.11 0.09 -0.04 1.79 1.63 3kd3A1 LYS 2 HG2 -0.27 0.12 0.01 -0.04 1.46 1.27 3kd3A1 LYS 2 HG3 -0.91 -0.07 -0.28 -0.04 1.46 0.17 3kd3A1 LYS 2 HD2 -0.56 -0.05 -0.05 -0.04 1.69 0.99 3kd3A1 LYS 2 HD3 -0.29 -0.06 0.00 -0.04 1.68 1.30 3kd3A1 LYS 2 HE2 -0.44 0.02 -0.01 -0.04 2.99 2.52 3kd3A1 LYS 2 HE3 -1.56 -0.07 -0.23 -0.04 2.99 1.10 3kd3A1 ASN 3 H 0.25 0.31 0.22 -0.55 8.53 8.76 3kd3A1 ASN 3 HA 0.41 0.27 1.05 -0.75 4.76 5.74 3kd3A1 ASN 3 HB2 0.17 -0.05 0.09 -0.04 2.88 3.06 3kd3A1 ASN 3 HB3 0.38 -0.07 -0.09 -0.04 2.79 2.97 3kd3A1 ASN 3 HD21 0.15 0.39 -0.09 -0.04 7.03 7.44 3kd3A1 ASN 3 HD22 0.13 0.22 -0.31 -0.04 7.74 7.74 3kd3A1 ILE 4 H 0.32 0.75 0.37 -0.55 8.25 9.14 3kd3A1 ILE 4 HA -0.04 0.20 0.99 -0.75 4.18 4.58 3kd3A1 ILE 4 HB -0.06 -0.03 0.12 -0.04 1.89 1.88 3kd3A1 ILE 4 HG12 -0.17 0.02 -0.25 -0.04 1.49 1.06 3kd3A1 ILE 4 HG13 -0.41 -0.03 -0.11 -0.04 1.21 0.62 3kd3A1 ILE 4 HG23 -0.80 -0.03 -0.19 -0.04 0.93 -0.12 3kd3A1 ILE 4 HD13 -0.65 0.01 -0.07 -0.04 0.88 0.14 3kd3A1 ILE 5 H -0.04 0.77 0.27 -0.55 8.25 8.71 3kd3A1 ILE 5 HA 0.33 0.21 0.95 -0.75 4.18 4.92 3kd3A1 ILE 5 HB -0.00 -0.06 0.08 -0.04 1.89 1.87 3kd3A1 ILE 5 HG12 0.12 0.06 -0.16 -0.04 1.49 1.46 3kd3A1 ILE 5 HG13 0.02 0.03 -0.33 -0.04 1.21 0.89 3kd3A1 ILE 5 HG23 0.19 -0.05 -0.20 -0.04 0.93 0.83 3kd3A1 ILE 5 HD13 -0.33 -0.01 -0.16 -0.04 0.88 0.34 3kd3A1 PHE 6 H 0.38 0.70 0.31 -0.55 8.34 9.18 3kd3A1 PHE 6 HA 0.10 0.22 1.04 -0.75 4.62 5.23 3kd3A1 PHE 6 HB2 0.15 0.04 0.14 -0.04 3.15 3.44 3kd3A1 PHE 6 HB3 0.10 0.12 0.01 -0.04 3.06 3.25 3kd3A1 PHE 6 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 3kd3A1 PHE 6 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.18 3kd3A1 PHE 6 HZ -0.06 -0.00 -0.13 -0.04 7.32 7.08 3kd3A1 ASP 7 H 0.26 0.48 0.35 -0.55 8.40 8.95 3kd3A1 ASP 7 HA 0.24 0.29 0.90 -0.75 4.63 5.31 3kd3A1 ASP 7 HB2 0.17 0.03 0.20 -0.04 2.71 3.07 3kd3A1 ASP 7 HB3 0.18 0.04 0.06 -0.04 2.70 2.93 3kd3A1 PHE 8 H 0.28 -0.03 0.11 -0.55 8.34 8.15 3kd3A1 PHE 8 HA 0.00 0.18 0.66 -0.75 4.62 4.71 3kd3A1 PHE 8 HB2 0.05 0.13 -0.05 -0.04 3.15 3.23 3kd3A1 PHE 8 HB3 0.03 -0.21 0.17 -0.04 3.06 3.01 3kd3A1 PHE 8 HD2 -0.04 -0.04 -0.05 -0.04 7.28 7.11 3kd3A1 PHE 8 HE2 -0.25 0.00 -0.12 -0.04 7.38 6.97 3kd3A1 PHE 8 HZ -0.59 0.13 -0.13 -0.04 7.32 6.69 3kd3A1 ASP 9 H 0.17 -0.05 0.16 -0.55 8.40 8.12 3kd3A1 ASP 9 HA -0.30 0.15 0.37 -0.75 4.63 4.10 3kd3A1 ASP 9 HB2 0.07 -0.02 0.16 -0.04 2.71 2.88 3kd3A1 ASP 9 HB3 -0.00 0.10 0.06 -0.04 2.70 2.82 3kd3A1 SER 10 H -0.16 0.42 0.06 -0.55 8.46 8.23 3kd3A1 SER 10 HA -0.02 0.17 0.14 -0.75 4.49 4.03 3kd3A1 SER 10 HB2 0.08 -0.00 -0.23 -0.04 3.95 3.75 3kd3A1 SER 10 HB3 0.13 0.06 0.10 -0.04 3.93 4.17 3kd3A1 THR 11 H -0.03 0.18 -0.60 -0.55 8.28 7.29 3kd3A1 THR 11 HA 0.22 0.19 0.83 -0.75 4.39 4.88 3kd3A1 THR 11 HB 0.10 0.06 -0.19 -0.04 4.32 4.25 3kd3A1 THR 11 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 3kd3A1 LEU 12 H -0.06 0.30 0.23 -0.55 8.37 8.28 3kd3A1 LEU 12 HA -0.20 0.10 0.67 -0.75 4.35 4.17 3kd3A1 LEU 12 HB2 -0.02 -0.11 0.17 -0.04 1.64 1.64 3kd3A1 LEU 12 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3kd3A1 LEU 12 HG -0.13 0.19 0.08 -0.04 1.64 1.73 3kd3A1 LEU 12 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.82 3kd3A1 LEU 12 HD23 -0.91 0.01 -0.04 -0.04 0.89 -0.09 3kd3A1 ILE 13 H -0.35 0.30 0.04 -0.55 8.25 7.69 3kd3A1 ILE 13 HA -0.23 0.24 0.85 -0.75 4.18 4.29 3kd3A1 ILE 13 HB -0.41 -0.02 0.02 -0.04 1.89 1.45 3kd3A1 ILE 13 HG12 -1.46 -0.04 -0.18 -0.04 1.49 -0.24 3kd3A1 ILE 13 HG13 -0.54 -0.05 -0.02 -0.04 1.21 0.56 3kd3A1 ILE 13 HG23 -0.71 0.00 -0.26 -0.04 0.93 -0.08 3kd3A1 ILE 13 HD13 -0.56 -0.06 -0.14 -0.04 0.88 0.08 3kd3A1 LYS 14 H -0.28 0.61 0.18 -0.55 8.42 8.38 3kd3A1 LYS 14 HA -1.35 0.13 0.29 -0.75 4.32 2.62 3kd3A1 LYS 14 HB2 -0.24 -0.02 -0.00 -0.04 1.87 1.57 3kd3A1 LYS 14 HB3 -0.39 0.00 0.05 -0.04 1.79 1.41 3kd3A1 LYS 14 HG2 -0.23 -0.10 -0.14 -0.04 1.46 0.96 3kd3A1 LYS 14 HG3 -0.14 0.29 -0.29 -0.04 1.46 1.27 3kd3A1 LYS 14 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.58 3kd3A1 LYS 14 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3kd3A1 LYS 14 HE2 0.05 -0.07 0.02 -0.04 2.99 2.94 3kd3A1 LYS 14 HE3 0.07 -0.22 0.03 -0.04 2.99 2.82 3kd3A1 LYS 15 H -0.27 0.03 -0.25 -0.55 8.42 7.37 3kd3A1 LYS 15 HA -0.12 0.27 0.78 -0.75 4.32 4.50 3kd3A1 LYS 15 HB2 -0.19 -0.02 -0.08 -0.04 1.87 1.54 3kd3A1 LYS 15 HB3 -0.11 -0.06 0.08 -0.04 1.79 1.66 3kd3A1 LYS 15 HG2 -0.10 0.15 -0.08 -0.04 1.46 1.39 3kd3A1 LYS 15 HG3 -0.15 -0.03 -0.34 -0.04 1.46 0.90 3kd3A1 LYS 15 HD2 -0.14 0.01 -0.07 -0.04 1.69 1.45 3kd3A1 LYS 15 HD3 -0.10 -0.04 -0.04 -0.04 1.68 1.46 3kd3A1 LYS 15 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 3kd3A1 LYS 15 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.90 3kd3A1 GLU 16 H -0.07 0.27 0.11 -0.55 8.60 8.37 3kd3A1 GLU 16 HA -0.06 0.01 0.81 -0.75 4.29 4.29 3kd3A1 GLU 16 HB2 -0.02 0.07 0.16 -0.04 2.09 2.25 3kd3A1 GLU 16 HB3 -0.01 -0.11 -0.01 -0.04 1.99 1.82 3kd3A1 GLU 16 HG2 -0.01 0.06 -0.08 -0.04 2.34 2.26 3kd3A1 GLU 16 HG3 0.01 0.11 -0.01 -0.04 2.34 2.40 3kd3A1 SER 17 H -0.05 0.12 0.14 -0.55 8.46 8.13 3kd3A1 SER 17 HA -0.07 0.18 0.07 -0.75 4.49 3.91 3kd3A1 SER 17 HB2 -0.43 0.09 -0.05 -0.04 3.95 3.51 3kd3A1 SER 17 HB3 0.11 0.09 0.00 -0.04 3.93 4.10 3kd3A1 LEU 18 H -0.03 0.07 -0.04 -0.55 8.37 7.81 3kd3A1 LEU 18 HA -0.10 0.08 0.34 -0.75 4.35 3.91 3kd3A1 LEU 18 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 3kd3A1 LEU 18 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 3kd3A1 LEU 18 HG -0.02 0.06 -0.21 -0.04 1.64 1.43 3kd3A1 LEU 18 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 3kd3A1 LEU 18 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 3kd3A1 GLU 19 H -0.02 0.04 -0.25 -0.55 8.60 7.83 3kd3A1 GLU 19 HA -0.00 0.09 0.39 -0.75 4.29 4.01 3kd3A1 GLU 19 HB2 -0.01 0.10 0.05 -0.04 2.09 2.18 3kd3A1 GLU 19 HB3 0.00 0.06 -0.03 -0.04 1.99 1.99 3kd3A1 GLU 19 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 3kd3A1 GLU 19 HG3 0.00 -0.11 -0.06 -0.04 2.34 2.13 3kd3A1 LEU 20 H -0.03 0.27 -0.27 -0.55 8.37 7.80 3kd3A1 LEU 20 HA 0.07 0.07 0.36 -0.75 4.35 4.10 3kd3A1 LEU 20 HB2 0.12 0.02 0.05 -0.04 1.64 1.79 3kd3A1 LEU 20 HB3 0.15 0.03 -0.03 -0.04 1.64 1.75 3kd3A1 LEU 20 HG -0.07 0.04 -0.03 -0.04 1.64 1.53 3kd3A1 LEU 20 HD13 -0.52 -0.01 -0.12 -0.04 0.93 0.24 3kd3A1 LEU 20 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.76 3kd3A1 ILE 21 H -0.08 0.43 -0.15 -0.55 8.25 7.91 3kd3A1 ILE 21 HA 0.14 0.09 0.50 -0.75 4.18 4.16 3kd3A1 ILE 21 HB -0.09 0.08 0.16 -0.04 1.89 2.00 3kd3A1 ILE 21 HG12 -0.21 0.03 0.02 -0.04 1.49 1.29 3kd3A1 ILE 21 HG13 -0.78 0.08 0.03 -0.04 1.21 0.51 3kd3A1 ILE 21 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 3kd3A1 ILE 21 HD13 -0.32 -0.06 -0.11 -0.04 0.88 0.34 3kd3A1 LEU 22 H 0.01 0.45 -0.24 -0.55 8.37 8.05 3kd3A1 LEU 22 HA 0.03 0.01 0.42 -0.75 4.35 4.06 3kd3A1 LEU 22 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 3kd3A1 LEU 22 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.53 3kd3A1 LEU 22 HG -0.01 0.03 -0.04 -0.04 1.64 1.58 3kd3A1 LEU 22 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 3kd3A1 LEU 22 HD23 0.00 -0.03 -0.32 -0.04 0.89 0.50 3kd3A1 GLU 23 H 0.06 0.29 -0.38 -0.55 8.60 8.03 3kd3A1 GLU 23 HA 0.04 -0.01 0.17 -0.75 4.29 3.73 3kd3A1 GLU 23 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 3kd3A1 GLU 23 HB3 0.09 0.13 0.09 -0.04 1.99 2.27 3kd3A1 GLU 23 HG2 0.06 -0.01 -0.29 -0.04 2.34 2.06 3kd3A1 GLU 23 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 3kd3A1 PRO 24 HA 0.04 0.10 0.48 -0.51 4.44 4.54 3kd3A1 PRO 24 HB2 0.04 -0.02 -0.01 -0.04 2.28 2.25 3kd3A1 PRO 24 HB3 0.03 0.04 0.04 -0.04 2.02 2.10 3kd3A1 PRO 24 HG2 0.08 0.06 0.03 -0.04 2.03 2.17 3kd3A1 PRO 24 HG3 0.08 0.05 0.02 -0.04 2.03 2.13 3kd3A1 PRO 24 HD2 0.08 0.26 -0.25 -0.04 3.68 3.72 3kd3A1 PRO 24 HD3 0.11 0.19 0.04 -0.04 3.65 3.94 3kd3A1 ILE 25 H 0.03 0.20 -0.25 -0.55 8.25 7.69 3kd3A1 ILE 25 HA 0.02 0.00 0.41 -0.75 4.18 3.85 3kd3A1 ILE 25 HB 0.02 0.14 0.11 -0.04 1.89 2.12 3kd3A1 ILE 25 HG12 0.02 -0.00 0.04 -0.04 1.49 1.50 3kd3A1 ILE 25 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 3kd3A1 ILE 25 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 3kd3A1 ILE 25 HD13 0.02 0.02 0.00 -0.04 0.88 0.88 3kd3A1 LEU 26 H 0.02 0.45 -0.39 -0.55 8.37 7.91 3kd3A1 LEU 26 HA 0.01 0.16 0.80 -0.75 4.35 4.57 3kd3A1 LEU 26 HB2 0.02 0.06 -0.04 -0.04 1.64 1.63 3kd3A1 LEU 26 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 3kd3A1 LEU 26 HG 0.01 0.02 -0.16 -0.04 1.64 1.48 3kd3A1 LEU 26 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 3kd3A1 LEU 26 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 3kd3A1 GLN 27 H 0.02 0.40 -0.29 -0.55 8.47 8.05 3kd3A1 GLN 27 HA 0.02 0.04 0.34 -0.75 4.36 4.01 3kd3A1 GLN 27 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 3kd3A1 GLN 27 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 3kd3A1 GLN 27 HG2 0.03 0.14 0.22 -0.04 2.40 2.75 3kd3A1 GLN 27 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 3kd3A1 GLN 27 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 3kd3A1 GLN 27 HE22 0.02 -0.01 0.03 -0.04 7.69 7.70 3kd3A1 LYS 28 H 0.01 0.13 -0.23 -0.55 8.42 7.78 3kd3A1 LYS 28 HA 0.01 0.12 0.59 -0.75 4.32 4.29 3kd3A1 LYS 28 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 3kd3A1 LYS 28 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 3kd3A1 LYS 28 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 3kd3A1 LYS 28 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3kd3A1 LYS 28 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3kd3A1 LYS 28 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 3kd3A1 LYS 28 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3kd3A1 LYS 28 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3kd3A1 SER 29 H 0.01 0.33 -0.51 -0.55 8.46 7.74 3kd3A1 SER 29 HA 0.01 0.19 0.89 -0.75 4.49 4.82 3kd3A1 SER 29 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 3kd3A1 SER 29 HB3 0.01 -0.12 0.15 -0.04 3.93 3.93 3kd3A1 PRO 30 HA 0.01 0.10 0.37 -0.51 4.44 4.40 3kd3A1 PRO 30 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3kd3A1 PRO 30 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 3kd3A1 PRO 30 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 3kd3A1 PRO 30 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 3kd3A1 PRO 30 HD2 0.01 0.20 -0.02 -0.04 3.68 3.83 3kd3A1 PRO 30 HD3 0.01 0.36 -0.17 -0.04 3.65 3.80 3kd3A1 ALA 31 H 0.00 0.19 -0.20 -0.55 8.40 7.85 3kd3A1 ALA 31 HA 0.00 0.07 0.45 -0.75 4.34 4.11 3kd3A1 ALA 31 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3kd3A1 LYS 32 H 0.01 0.36 -0.26 -0.55 8.42 7.97 3kd3A1 LYS 32 HA 0.01 0.04 0.44 -0.75 4.32 4.06 3kd3A1 LYS 32 HB2 0.01 0.23 0.16 -0.04 1.87 2.22 3kd3A1 LYS 32 HB3 0.01 0.00 -0.01 -0.04 1.79 1.74 3kd3A1 LYS 32 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3kd3A1 LYS 32 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 3kd3A1 LYS 32 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3kd3A1 LYS 32 HD3 0.00 0.12 0.02 -0.04 1.68 1.79 3kd3A1 LYS 32 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 3kd3A1 LYS 32 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 3kd3A1 LEU 33 H 0.01 0.34 -0.16 -0.55 8.37 8.02 3kd3A1 LEU 33 HA 0.02 0.02 0.51 -0.75 4.35 4.14 3kd3A1 LEU 33 HB2 0.02 0.11 0.12 -0.04 1.64 1.84 3kd3A1 LEU 33 HB3 0.02 0.05 -0.00 -0.04 1.64 1.66 3kd3A1 LEU 33 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 3kd3A1 LEU 33 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 3kd3A1 LEU 33 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 3kd3A1 LYS 34 H 0.02 0.48 -0.10 -0.55 8.42 8.27 3kd3A1 LYS 34 HA 0.03 0.01 0.50 -0.75 4.32 4.11 3kd3A1 LYS 34 HB2 0.01 0.11 0.16 -0.04 1.87 2.12 3kd3A1 LYS 34 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 3kd3A1 LYS 34 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 3kd3A1 LYS 34 HG3 0.01 0.09 0.05 -0.04 1.46 1.57 3kd3A1 LYS 34 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3kd3A1 LYS 34 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3kd3A1 LYS 34 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3kd3A1 LYS 34 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 3kd3A1 GLU 35 H 0.02 0.51 -0.23 -0.55 8.60 8.35 3kd3A1 GLU 35 HA 0.06 0.02 0.51 -0.75 4.29 4.12 3kd3A1 GLU 35 HB2 0.00 0.09 0.13 -0.04 2.09 2.28 3kd3A1 GLU 35 HB3 0.02 0.15 0.16 -0.04 1.99 2.28 3kd3A1 GLU 35 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 3kd3A1 GLU 35 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3kd3A1 ILE 36 H 0.03 0.61 -0.09 -0.55 8.25 8.25 3kd3A1 ILE 36 HA 0.02 0.01 0.46 -0.75 4.18 3.93 3kd3A1 ILE 36 HB 0.02 0.11 0.19 -0.04 1.89 2.16 3kd3A1 ILE 36 HG12 -0.00 -0.04 0.08 -0.04 1.49 1.48 3kd3A1 ILE 36 HG13 0.01 0.11 0.08 -0.04 1.21 1.37 3kd3A1 ILE 36 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.70 3kd3A1 ILE 36 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 3kd3A1 GLU 37 H 0.04 0.62 -0.13 -0.55 8.60 8.58 3kd3A1 GLU 37 HA 0.02 -0.08 0.44 -0.75 4.29 3.92 3kd3A1 GLU 37 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 3kd3A1 GLU 37 HB3 0.05 0.17 0.17 -0.04 1.99 2.34 3kd3A1 GLU 37 HG2 0.05 0.03 -0.29 -0.04 2.34 2.09 3kd3A1 GLU 37 HG3 0.03 -0.09 0.02 -0.04 2.34 2.25 3kd3A1 TYR 38 H 0.16 0.53 -0.22 -0.55 8.29 8.21 3kd3A1 TYR 38 HA 0.00 0.01 0.45 -0.75 4.56 4.27 3kd3A1 TYR 38 HB2 0.00 0.05 0.13 -0.04 3.06 3.20 3kd3A1 TYR 38 HB3 -0.00 0.10 0.19 -0.04 2.98 3.22 3kd3A1 TYR 38 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 3kd3A1 TYR 38 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.77 3kd3A1 ILE 39 H 0.10 0.61 -0.09 -0.55 8.25 8.31 3kd3A1 ILE 39 HA -0.05 0.00 0.40 -0.75 4.18 3.78 3kd3A1 ILE 39 HB 0.02 0.10 0.15 -0.04 1.89 2.12 3kd3A1 ILE 39 HG12 0.13 0.18 0.08 -0.04 1.49 1.84 3kd3A1 ILE 39 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 3kd3A1 ILE 39 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.76 3kd3A1 ILE 39 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 3kd3A1 THR 40 H -0.00 0.67 -0.07 -0.55 8.28 8.33 3kd3A1 THR 40 HA 0.02 -0.07 0.48 -0.75 4.39 4.06 3kd3A1 THR 40 HB 0.01 0.21 0.15 -0.04 4.32 4.65 3kd3A1 THR 40 HG23 0.04 -0.05 -0.12 -0.04 1.22 1.06 3kd3A1 ASN 41 H -0.06 0.54 -0.19 -0.55 8.53 8.27 3kd3A1 ASN 41 HA -0.03 -0.02 0.48 -0.75 4.76 4.44 3kd3A1 ASN 41 HB2 -0.17 0.15 0.18 -0.04 2.88 3.00 3kd3A1 ASN 41 HB3 -0.09 -0.05 0.05 -0.04 2.79 2.66 3kd3A1 ASN 41 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 3kd3A1 ASN 41 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 3kd3A1 LEU 42 H -0.24 0.50 -0.08 -0.55 8.37 8.00 3kd3A1 LEU 42 HA -0.16 0.02 0.49 -0.75 4.35 3.94 3kd3A1 LEU 42 HB2 -0.12 0.10 0.14 -0.04 1.64 1.72 3kd3A1 LEU 42 HB3 -0.10 -0.12 -0.07 -0.04 1.64 1.31 3kd3A1 LEU 42 HG -0.66 0.17 0.01 -0.04 1.64 1.12 3kd3A1 LEU 42 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3kd3A1 LEU 42 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.64 3kd3A1 GLY 43 H -0.03 0.52 -0.19 -0.55 8.43 8.19 3kd3A1 GLY 43 HA2 0.03 0.12 0.24 -0.51 4.01 3.89 3kd3A1 GLY 43 HA3 0.08 -0.03 0.22 -0.51 4.01 3.77 3kd3A1 GLN 45 HA -0.00 -0.17 0.36 -0.75 4.36 3.79 3kd3A1 GLN 45 HB2 -0.08 0.09 0.10 -0.04 2.15 2.22 3kd3A1 GLN 45 HB3 -0.07 -0.06 0.10 -0.04 2.02 1.94 3kd3A1 GLN 45 HG2 -0.02 -0.19 0.12 -0.04 2.40 2.27 3kd3A1 GLN 45 HG3 -0.02 0.07 0.21 -0.04 2.39 2.60 3kd3A1 GLN 45 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.87 3kd3A1 GLN 45 HE22 -0.03 -0.06 0.06 -0.04 7.69 7.62 3kd3A1 GLY 46 H -0.07 0.46 -1.00 -0.55 8.43 7.28 3kd3A1 GLY 46 HA2 -0.31 -0.00 0.37 -0.51 4.01 3.55 3kd3A1 GLY 46 HA3 -1.12 0.02 0.55 -0.51 4.01 2.94 3kd3A1 ASP 47 H -0.12 0.48 -0.15 -0.55 8.40 8.06 3kd3A1 ASP 47 HA -0.11 0.10 0.47 -0.75 4.63 4.34 3kd3A1 ASP 47 HB2 -0.09 0.04 0.08 -0.04 2.71 2.69 3kd3A1 ASP 47 HB3 -0.06 -0.06 -0.00 -0.04 2.70 2.54 3kd3A1 ILE 48 H -0.05 0.31 -0.14 -0.55 8.25 7.81 3kd3A1 ILE 48 HA -0.02 0.16 0.53 -0.75 4.18 4.09 3kd3A1 ILE 48 HB -0.01 -0.10 0.07 -0.04 1.89 1.81 3kd3A1 ILE 48 HG12 -0.04 -0.04 -0.38 -0.04 1.49 0.99 3kd3A1 ILE 48 HG13 -0.01 0.08 -0.41 -0.04 1.21 0.83 3kd3A1 ILE 48 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.67 3kd3A1 ILE 48 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 3kd3A1 SER 49 H 0.01 0.12 0.10 -0.55 8.46 8.14 3kd3A1 SER 49 HA 0.08 0.20 0.56 -0.75 4.49 4.57 3kd3A1 SER 49 HB2 0.08 -0.00 0.18 -0.04 3.95 4.16 3kd3A1 SER 49 HB3 0.04 0.14 0.14 -0.04 3.93 4.21 3kd3A1 PHE 50 H 0.24 0.21 0.25 -0.55 8.34 8.48 3kd3A1 PHE 50 HA 0.04 0.09 0.52 -0.75 4.62 4.51 3kd3A1 PHE 50 HB2 0.07 -0.01 0.20 -0.04 3.15 3.36 3kd3A1 PHE 50 HB3 0.06 0.17 0.21 -0.04 3.06 3.46 3kd3A1 PHE 50 HD2 0.05 0.10 -0.22 -0.04 7.28 7.17 3kd3A1 PHE 50 HE2 0.05 0.05 -0.01 -0.04 7.38 7.43 3kd3A1 PHE 50 HZ 0.04 0.15 0.12 -0.04 7.32 7.59 3kd3A1 ARG 51 H 0.10 0.15 0.00 -0.55 8.46 8.15 3kd3A1 ARG 51 HA -0.19 0.20 0.52 -0.75 4.34 4.10 3kd3A1 ARG 51 HB2 0.07 0.09 0.24 -0.04 1.90 2.25 3kd3A1 ARG 51 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 3kd3A1 ARG 51 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 3kd3A1 ARG 51 HG3 -0.01 0.05 0.08 -0.04 1.67 1.75 3kd3A1 ARG 51 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 3kd3A1 ARG 51 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 3kd3A1 ASP 52 H -0.04 0.04 -0.27 -0.55 8.40 7.58 3kd3A1 ASP 52 HA -0.05 0.06 0.43 -0.75 4.63 4.32 3kd3A1 ASP 52 HB2 -0.03 0.02 0.11 -0.04 2.71 2.78 3kd3A1 ASP 52 HB3 -0.03 0.05 0.00 -0.04 2.70 2.69 3kd3A1 SER 53 H -0.13 0.52 -0.22 -0.55 8.46 8.09 3kd3A1 SER 53 HA -0.08 0.03 0.36 -0.75 4.49 4.04 3kd3A1 SER 53 HB2 -0.05 0.03 0.05 -0.04 3.95 3.93 3kd3A1 SER 53 HB3 -0.24 0.10 0.21 -0.04 3.93 3.96 3kd3A1 LEU 54 H -0.51 0.69 0.00 -0.55 8.37 8.01 3kd3A1 LEU 54 HA -0.21 -0.02 0.43 -0.75 4.35 3.79 3kd3A1 LEU 54 HB2 -0.85 0.01 0.14 -0.04 1.64 0.90 3kd3A1 LEU 54 HB3 -0.37 0.11 0.19 -0.04 1.64 1.53 3kd3A1 LEU 54 HG -0.10 -0.02 -0.16 -0.04 1.64 1.32 3kd3A1 LEU 54 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3kd3A1 LEU 54 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 3kd3A1 GLN 55 H -0.15 0.66 -0.08 -0.55 8.47 8.35 3kd3A1 GLN 55 HA -0.06 -0.02 0.36 -0.75 4.36 3.89 3kd3A1 GLN 55 HB2 -0.05 0.08 0.13 -0.04 2.15 2.26 3kd3A1 GLN 55 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 3kd3A1 GLN 55 HG2 -0.06 0.13 0.11 -0.04 2.40 2.53 3kd3A1 GLN 55 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 3kd3A1 GLN 55 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 3kd3A1 GLN 55 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3kd3A1 LYS 56 H -0.07 0.54 -0.19 -0.55 8.42 8.15 3kd3A1 LYS 56 HA -0.03 0.03 0.42 -0.75 4.32 4.00 3kd3A1 LYS 56 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 3kd3A1 LYS 56 HB3 -0.03 0.08 0.14 -0.04 1.79 1.93 3kd3A1 LYS 56 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 3kd3A1 LYS 56 HG3 -0.00 -0.02 -0.27 -0.04 1.46 1.13 3kd3A1 LYS 56 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 3kd3A1 LYS 56 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3kd3A1 LYS 56 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3kd3A1 LYS 56 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3kd3A1 ARG 57 H -0.07 0.59 -0.09 -0.55 8.46 8.35 3kd3A1 ARG 57 HA -0.03 0.01 0.47 -0.75 4.34 4.04 3kd3A1 ARG 57 HB2 -0.06 0.07 0.16 -0.04 1.90 2.03 3kd3A1 ARG 57 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.67 3kd3A1 ARG 57 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 3kd3A1 ARG 57 HG3 -0.03 0.13 0.08 -0.04 1.67 1.80 3kd3A1 ARG 57 HD2 -0.01 -0.12 -0.02 -0.04 3.22 3.03 3kd3A1 ARG 57 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 3kd3A1 LEU 58 H -0.09 0.55 -0.15 -0.55 8.37 8.13 3kd3A1 LEU 58 HA -0.14 0.15 0.40 -0.75 4.35 4.00 3kd3A1 LEU 58 HB2 -0.12 0.11 0.10 -0.04 1.64 1.70 3kd3A1 LEU 58 HB3 -0.27 -0.07 -0.02 -0.04 1.64 1.23 3kd3A1 LEU 58 HG -0.14 0.09 0.06 -0.04 1.64 1.60 3kd3A1 LEU 58 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.62 3kd3A1 LEU 58 HD23 -0.34 -0.01 0.04 -0.04 0.89 0.54 3kd3A1 ALA 59 H -0.05 0.46 -0.28 -0.55 8.40 7.99 3kd3A1 ALA 59 HA -0.02 -0.02 0.39 -0.75 4.34 3.95 3kd3A1 ALA 59 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3kd3A1 ILE 60 H -0.03 0.44 -0.19 -0.55 8.25 7.92 3kd3A1 ILE 60 HA -0.01 -0.01 0.54 -0.75 4.18 3.95 3kd3A1 ILE 60 HB -0.01 0.14 0.18 -0.04 1.89 2.16 3kd3A1 ILE 60 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.40 3kd3A1 ILE 60 HG13 -0.01 0.20 0.04 -0.04 1.21 1.40 3kd3A1 ILE 60 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 3kd3A1 ILE 60 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.70 3kd3A1 ALA 61 H -0.04 0.62 -0.05 -0.55 8.40 8.38 3kd3A1 ALA 61 HA -0.01 0.09 0.47 -0.75 4.34 4.13 3kd3A1 ALA 61 HB3 -0.00 -0.01 -0.09 -0.04 1.41 1.26 3kd3A1 SER 62 H -0.01 0.13 0.13 -0.55 8.46 8.16 3kd3A1 SER 62 HA -0.18 0.00 1.02 -0.75 4.49 4.58 3kd3A1 SER 62 HB2 -0.02 0.00 0.13 -0.04 3.95 4.02 3kd3A1 SER 62 HB3 -0.36 0.00 0.07 -0.04 3.93 3.61 3kd3A1 PRO 63 HA 0.06 0.13 0.41 -0.51 4.44 4.53 3kd3A1 PRO 63 HB2 0.22 0.06 -0.01 -0.04 2.28 2.51 3kd3A1 PRO 63 HB3 0.08 0.04 0.00 -0.04 2.02 2.10 3kd3A1 PRO 63 HG2 0.41 0.00 -0.09 -0.04 2.03 2.31 3kd3A1 PRO 63 HG3 0.11 -0.00 -0.00 -0.04 2.03 2.09 3kd3A1 PRO 63 HD2 -0.32 0.09 0.18 -0.04 3.68 3.59 3kd3A1 PRO 63 HD3 -0.10 0.23 0.17 -0.04 3.65 3.91 3kd3A1 THR 64 H -0.01 0.11 0.18 -0.55 8.28 8.01 3kd3A1 THR 64 HA -0.05 0.30 0.92 -0.75 4.39 4.81 3kd3A1 THR 64 HB -0.17 0.07 0.09 -0.04 4.32 4.27 3kd3A1 THR 64 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 3kd3A1 LYS 65 H -1.00 0.76 0.26 -0.55 8.42 7.89 3kd3A1 LYS 65 HA -1.48 0.04 0.46 -0.75 4.32 2.58 3kd3A1 LYS 65 HB2 -1.58 0.06 0.16 -0.04 1.87 0.46 3kd3A1 LYS 65 HB3 -0.56 -0.02 0.20 -0.04 1.79 1.37 3kd3A1 LYS 65 HG2 -0.32 -0.01 -0.17 -0.04 1.46 0.92 3kd3A1 LYS 65 HG3 -0.52 -0.02 0.04 -0.04 1.46 0.92 3kd3A1 LYS 65 HD2 -0.18 0.02 0.01 -0.04 1.69 1.50 3kd3A1 LYS 65 HD3 -0.19 0.03 -0.01 -0.04 1.68 1.47 3kd3A1 LYS 65 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 3kd3A1 LYS 65 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3kd3A1 GLN 66 H -0.29 0.16 -0.07 -0.55 8.47 7.72 3kd3A1 GLN 66 HA -0.13 0.11 0.38 -0.75 4.36 3.97 3kd3A1 GLN 66 HB2 -0.11 0.06 0.08 -0.04 2.15 2.14 3kd3A1 GLN 66 HB3 -0.10 0.00 0.04 -0.04 2.02 1.93 3kd3A1 GLN 66 HG2 -0.05 0.07 -0.03 -0.04 2.40 2.35 3kd3A1 GLN 66 HG3 -0.04 -0.02 -0.17 -0.04 2.39 2.11 3kd3A1 GLN 66 HE21 -0.03 0.06 -0.03 -0.04 6.97 6.93 3kd3A1 GLN 66 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 3kd3A1 SER 67 H -0.14 0.04 -0.32 -0.55 8.46 7.50 3kd3A1 SER 67 HA 0.01 0.10 0.48 -0.75 4.49 4.33 3kd3A1 SER 67 HB2 0.03 0.25 0.13 -0.04 3.95 4.31 3kd3A1 SER 67 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.97 3kd3A1 ILE 68 H -0.08 0.39 -0.28 -0.55 8.25 7.73 3kd3A1 ILE 68 HA 0.15 0.03 0.58 -0.75 4.18 4.18 3kd3A1 ILE 68 HB 0.04 0.17 0.11 -0.04 1.89 2.17 3kd3A1 ILE 68 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.46 3kd3A1 ILE 68 HG13 0.09 0.16 -0.01 -0.04 1.21 1.41 3kd3A1 ILE 68 HG23 0.18 -0.04 -0.24 -0.04 0.93 0.80 3kd3A1 ILE 68 HD13 0.42 -0.04 -0.09 -0.04 0.88 1.14 3kd3A1 LYS 69 H -0.02 0.33 -0.06 -0.55 8.42 8.12 3kd3A1 LYS 69 HA 0.06 0.04 0.39 -0.75 4.32 4.05 3kd3A1 LYS 69 HB2 -0.03 0.07 0.20 -0.04 1.87 2.06 3kd3A1 LYS 69 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 3kd3A1 LYS 69 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 3kd3A1 LYS 69 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 3kd3A1 LYS 69 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 3kd3A1 LYS 69 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 3kd3A1 LYS 69 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 3kd3A1 LYS 69 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3kd3A1 GLU 70 H 0.03 0.58 -0.09 -0.55 8.60 8.57 3kd3A1 GLU 70 HA -0.00 0.05 0.46 -0.75 4.29 4.04 3kd3A1 GLU 70 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 3kd3A1 GLU 70 HB3 0.07 0.07 0.11 -0.04 1.99 2.19 3kd3A1 GLU 70 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 3kd3A1 GLU 70 HG3 0.01 0.01 -0.16 -0.04 2.34 2.15 3kd3A1 PHE 71 H 0.26 0.45 -0.19 -0.55 8.34 8.31 3kd3A1 PHE 71 HA 0.23 0.03 0.50 -0.75 4.62 4.62 3kd3A1 PHE 71 HB2 0.18 0.03 0.11 -0.04 3.15 3.43 3kd3A1 PHE 71 HB3 0.15 0.12 0.23 -0.04 3.06 3.53 3kd3A1 PHE 71 HD2 0.25 0.07 -0.11 -0.04 7.28 7.45 3kd3A1 PHE 71 HE2 0.18 0.06 -0.09 -0.04 7.38 7.49 3kd3A1 PHE 71 HZ 0.03 -0.08 -0.12 -0.04 7.32 7.10 3kd3A1 SER 72 H 0.24 0.56 -0.11 -0.55 8.46 8.60 3kd3A1 SER 72 HA -0.11 -0.05 0.36 -0.75 4.49 3.94 3kd3A1 SER 72 HB2 0.03 0.12 0.18 -0.04 3.95 4.24 3kd3A1 SER 72 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 3kd3A1 ASN 73 H -0.04 0.59 -0.11 -0.55 8.53 8.43 3kd3A1 ASN 73 HA -0.11 0.04 0.35 -0.75 4.76 4.28 3kd3A1 ASN 73 HB2 -0.07 0.07 0.18 -0.04 2.88 3.01 3kd3A1 ASN 73 HB3 -0.08 -0.04 0.03 -0.04 2.79 2.66 3kd3A1 ASN 73 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 3kd3A1 ASN 73 HD22 -0.04 -0.04 -0.04 -0.04 7.74 7.59 3kd3A1 LYS 74 H -0.22 0.43 -0.25 -0.55 8.42 7.83 3kd3A1 LYS 74 HA -0.28 0.07 0.50 -0.75 4.32 3.85 3kd3A1 LYS 74 HB2 -0.74 0.08 0.15 -0.04 1.87 1.32 3kd3A1 LYS 74 HB3 -1.13 -0.08 -0.04 -0.04 1.79 0.50 3kd3A1 LYS 74 HG2 -0.28 -0.05 0.01 -0.04 1.46 1.10 3kd3A1 LYS 74 HG3 -0.21 -0.02 -0.01 -0.04 1.46 1.17 3kd3A1 LYS 74 HD2 -0.09 -0.07 -0.04 -0.04 1.69 1.44 3kd3A1 LYS 74 HD3 -0.13 0.11 -0.12 -0.04 1.68 1.50 3kd3A1 LYS 74 HE2 -0.23 -0.00 -0.04 -0.04 2.99 2.68 3kd3A1 LYS 74 HE3 -0.17 -0.02 -0.02 -0.04 2.99 2.74 3kd3A1 TYR 75 H -0.26 0.40 -0.11 -0.55 8.29 7.77 3kd3A1 TYR 75 HA -0.10 0.15 0.56 -0.75 4.56 4.42 3kd3A1 TYR 75 HB2 -0.56 0.14 -0.00 -0.04 3.06 2.60 3kd3A1 TYR 75 HB3 -0.11 -0.16 0.01 -0.04 2.98 2.68 3kd3A1 TYR 75 HD2 -0.30 0.04 -0.04 -0.04 7.15 6.81 3kd3A1 TYR 75 HE2 0.09 0.03 -0.06 -0.04 6.85 6.86 3kd3A1 CYS 76 H -0.26 0.62 0.06 -0.55 8.50 8.37 3kd3A1 CYS 76 HA -0.42 0.02 0.85 -0.75 4.58 4.27 3kd3A1 CYS 76 HB2 -1.45 -0.09 0.03 -0.04 2.97 1.42 3kd3A1 CYS 76 HB3 -0.50 0.17 0.15 -0.04 2.97 2.74 3kd3A1 PRO 77 HA -0.30 0.01 0.40 -0.51 4.44 4.03 3kd3A1 PRO 77 HB2 -0.54 0.00 0.07 -0.04 2.28 1.77 3kd3A1 PRO 77 HB3 -1.48 0.05 0.05 -0.04 2.02 0.59 3kd3A1 PRO 77 HG2 -0.18 0.03 -0.08 -0.04 2.03 1.76 3kd3A1 PRO 77 HG3 -0.31 0.04 0.03 -0.04 2.03 1.76 3kd3A1 PRO 77 HD2 -0.17 0.09 0.22 -0.04 3.68 3.78 3kd3A1 PRO 77 HD3 -0.27 0.16 0.23 -0.04 3.65 3.73 3kd3A1 ASN 78 H -0.07 0.22 -0.20 -0.55 8.53 7.94 3kd3A1 ASN 78 HA -0.01 0.09 0.21 -0.75 4.76 4.28 3kd3A1 ASN 78 HB2 -0.00 0.09 0.07 -0.04 2.88 3.00 3kd3A1 ASN 78 HB3 0.01 -0.01 0.10 -0.04 2.79 2.85 3kd3A1 ASN 78 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.92 3kd3A1 ASN 78 HD22 -0.07 0.11 -0.04 -0.04 7.74 7.70 3kd3A1 LEU 79 H 0.12 0.57 -0.15 -0.55 8.37 8.37 3kd3A1 LEU 79 HA -0.01 0.12 0.59 -0.75 4.35 4.30 3kd3A1 LEU 79 HB2 0.10 0.04 0.08 -0.04 1.64 1.83 3kd3A1 LEU 79 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 3kd3A1 LEU 79 HG -0.20 -0.29 0.11 -0.04 1.64 1.22 3kd3A1 LEU 79 HD13 -0.17 0.03 -0.03 -0.04 0.93 0.71 3kd3A1 LEU 79 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 3kd3A1 LEU 80 H 0.07 0.43 -0.24 -0.55 8.37 8.08 3kd3A1 LEU 80 HA -0.03 0.03 0.60 -0.75 4.35 4.19 3kd3A1 LEU 80 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 3kd3A1 LEU 80 HB3 0.07 0.00 0.07 -0.04 1.64 1.74 3kd3A1 LEU 80 HG 0.28 -0.08 0.07 -0.04 1.64 1.86 3kd3A1 LEU 80 HD13 0.14 -0.00 0.06 -0.04 0.93 1.08 3kd3A1 LEU 80 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 3kd3A1 THR 81 H -0.03 0.61 0.18 -0.55 8.28 8.49 3kd3A1 THR 81 HA 0.12 -0.01 0.43 -0.75 4.39 4.18 3kd3A1 THR 81 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 3kd3A1 THR 81 HG23 0.18 0.01 -0.13 -0.04 1.22 1.23 3kd3A1 ASP 82 H 0.12 0.13 0.16 -0.55 8.40 8.26 3kd3A1 ASP 82 HA 0.06 0.06 0.53 -0.75 4.63 4.52 3kd3A1 ASP 82 HB2 0.07 0.08 0.18 -0.04 2.71 3.00 3kd3A1 ASP 82 HB3 0.07 -0.06 0.12 -0.04 2.70 2.79 3kd3A1 GLY 83 H 0.05 0.17 0.20 -0.55 8.43 8.30 3kd3A1 GLY 83 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 3kd3A1 GLY 83 HA3 0.04 0.08 0.50 -0.51 4.01 4.12 3kd3A1 ILE 84 H 0.04 0.52 -0.23 -0.55 8.25 8.03 3kd3A1 ILE 84 HA -0.02 0.04 0.16 -0.75 4.18 3.60 3kd3A1 ILE 84 HB -0.03 0.06 -0.03 -0.04 1.89 1.85 3kd3A1 ILE 84 HG12 -0.24 0.03 0.04 -0.04 1.49 1.29 3kd3A1 ILE 84 HG13 -0.21 -0.03 -0.05 -0.04 1.21 0.88 3kd3A1 ILE 84 HG23 0.01 0.08 0.02 -0.04 0.93 1.00 3kd3A1 ILE 84 HD13 -0.25 -0.00 -0.05 -0.04 0.88 0.53 3kd3A1 LYS 85 H 0.05 0.11 -0.06 -0.55 8.42 7.96 3kd3A1 LYS 85 HA 0.01 0.15 0.44 -0.75 4.32 4.17 3kd3A1 LYS 85 HB2 0.11 0.03 0.07 -0.04 1.87 2.03 3kd3A1 LYS 85 HB3 0.05 -0.07 0.06 -0.04 1.79 1.78 3kd3A1 LYS 85 HG2 -0.05 -0.03 -0.18 -0.04 1.46 1.16 3kd3A1 LYS 85 HG3 -0.05 0.08 0.07 -0.04 1.46 1.52 3kd3A1 LYS 85 HD2 -0.39 0.05 -0.05 -0.04 1.69 1.26 3kd3A1 LYS 85 HD3 -0.16 -0.08 -0.02 -0.04 1.68 1.38 3kd3A1 LYS 85 HE2 -0.18 -0.09 -0.02 -0.04 2.99 2.67 3kd3A1 LYS 85 HE3 -0.22 0.09 0.03 -0.04 2.99 2.85 3kd3A1 GLU 86 H 0.02 0.05 -0.26 -0.55 8.60 7.86 3kd3A1 GLU 86 HA 0.01 0.10 0.43 -0.75 4.29 4.07 3kd3A1 GLU 86 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 3kd3A1 GLU 86 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 3kd3A1 GLU 86 HG2 0.02 0.02 -0.20 -0.04 2.34 2.14 3kd3A1 GLU 86 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 3kd3A1 LEU 87 H 0.02 0.38 -0.15 -0.55 8.37 8.07 3kd3A1 LEU 87 HA 0.03 0.02 0.41 -0.75 4.35 4.05 3kd3A1 LEU 87 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 3kd3A1 LEU 87 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 3kd3A1 LEU 87 HG 0.10 0.04 -0.29 -0.04 1.64 1.44 3kd3A1 LEU 87 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 3kd3A1 LEU 87 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 3kd3A1 VAL 88 H 0.01 0.63 -0.11 -0.55 8.24 8.21 3kd3A1 VAL 88 HA 0.11 -0.01 0.32 -0.75 4.13 3.79 3kd3A1 VAL 88 HB 0.00 0.10 0.20 -0.04 2.12 2.38 3kd3A1 VAL 88 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 3kd3A1 VAL 88 HG23 -0.09 -0.00 0.00 -0.04 0.95 0.83 3kd3A1 GLN 89 H 0.02 0.48 -0.13 -0.55 8.47 8.30 3kd3A1 GLN 89 HA 0.03 0.08 0.47 -0.75 4.36 4.18 3kd3A1 GLN 89 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 3kd3A1 GLN 89 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3kd3A1 GLN 89 HG2 -0.00 -0.04 -0.00 -0.04 2.40 2.31 3kd3A1 GLN 89 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.24 3kd3A1 GLN 89 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 3kd3A1 GLN 89 HE22 0.01 -0.04 0.03 -0.04 7.69 7.66 3kd3A1 ASP 90 H 0.04 0.55 -0.13 -0.55 8.40 8.30 3kd3A1 ASP 90 HA 0.04 0.00 0.46 -0.75 4.63 4.39 3kd3A1 ASP 90 HB2 0.04 0.08 0.18 -0.04 2.71 2.97 3kd3A1 ASP 90 HB3 0.05 -0.04 0.01 -0.04 2.70 2.67 3kd3A1 LEU 91 H 0.06 0.63 -0.12 -0.55 8.37 8.40 3kd3A1 LEU 91 HA 0.17 0.01 0.45 -0.75 4.35 4.23 3kd3A1 LEU 91 HB2 0.08 0.15 0.12 -0.04 1.64 1.95 3kd3A1 LEU 91 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 3kd3A1 LEU 91 HG 0.01 0.07 0.02 -0.04 1.64 1.69 3kd3A1 LEU 91 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 3kd3A1 LEU 91 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.43 3kd3A1 LYS 92 H 0.09 0.50 -0.11 -0.55 8.42 8.34 3kd3A1 LYS 92 HA 0.11 0.30 0.46 -0.75 4.32 4.44 3kd3A1 LYS 92 HB2 0.04 0.06 0.21 -0.04 1.87 2.14 3kd3A1 LYS 92 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 3kd3A1 LYS 92 HG2 0.04 0.02 0.10 -0.04 1.46 1.58 3kd3A1 LYS 92 HG3 0.07 0.11 0.09 -0.04 1.46 1.69 3kd3A1 LYS 92 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 3kd3A1 LYS 92 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 3kd3A1 LYS 92 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.95 3kd3A1 LYS 92 HE3 -0.02 -0.05 0.11 -0.04 2.99 2.99 3kd3A1 ASN 93 H 0.07 0.50 -0.23 -0.55 8.53 8.32 3kd3A1 ASN 93 HA 0.03 0.01 0.44 -0.75 4.76 4.49 3kd3A1 ASN 93 HB2 0.05 0.13 0.19 -0.04 2.88 3.20 3kd3A1 ASN 93 HB3 0.03 -0.09 0.06 -0.04 2.79 2.76 3kd3A1 ASN 93 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.87 3kd3A1 ASN 93 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 3kd3A1 LYS 94 H 0.13 0.35 -0.34 -0.55 8.42 8.00 3kd3A1 LYS 94 HA 0.04 0.06 0.67 -0.75 4.32 4.33 3kd3A1 LYS 94 HB2 0.29 0.07 0.13 -0.04 1.87 2.32 3kd3A1 LYS 94 HB3 0.13 -0.05 0.16 -0.04 1.79 1.99 3kd3A1 LYS 94 HG2 0.09 0.04 -0.02 -0.04 1.46 1.53 3kd3A1 LYS 94 HG3 0.13 -0.07 -0.01 -0.04 1.46 1.47 3kd3A1 LYS 94 HD2 0.07 -0.02 0.03 -0.04 1.69 1.72 3kd3A1 LYS 94 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 3kd3A1 LYS 94 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 3kd3A1 LYS 94 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 3kd3A1 GLY 95 H 0.05 0.41 -0.53 -0.55 8.43 7.82 3kd3A1 GLY 95 HA2 -0.02 0.00 0.24 -0.51 4.01 3.73 3kd3A1 GLY 95 HA3 -0.11 0.03 0.47 -0.51 4.01 3.90 3kd3A1 PHE 96 H 0.23 0.40 -0.04 -0.55 8.34 8.38 3kd3A1 PHE 96 HA 0.06 0.29 0.48 -0.75 4.62 4.69 3kd3A1 PHE 96 HB2 0.04 -0.06 -0.18 -0.04 3.15 2.91 3kd3A1 PHE 96 HB3 0.06 -0.04 -0.23 -0.04 3.06 2.81 3kd3A1 PHE 96 HD2 0.04 0.07 -0.24 -0.04 7.28 7.10 3kd3A1 PHE 96 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 3kd3A1 PHE 96 HZ -0.00 0.05 -0.06 -0.04 7.32 7.26 3kd3A1 GLU 97 H 0.20 0.77 0.44 -0.55 8.60 9.47 3kd3A1 GLU 97 HA -0.01 0.06 0.79 -0.75 4.29 4.37 3kd3A1 GLU 97 HB2 0.09 0.08 0.17 -0.04 2.09 2.40 3kd3A1 GLU 97 HB3 0.34 0.00 0.16 -0.04 1.99 2.45 3kd3A1 GLU 97 HG2 -0.11 0.01 -0.01 -0.04 2.34 2.18 3kd3A1 GLU 97 HG3 -0.79 -0.00 -0.10 -0.04 2.34 1.40 3kd3A1 ILE 98 H -0.17 0.19 0.18 -0.55 8.25 7.90 3kd3A1 ILE 98 HA 0.17 0.16 0.87 -0.75 4.18 4.63 3kd3A1 ILE 98 HB 0.03 -0.03 0.07 -0.04 1.89 1.93 3kd3A1 ILE 98 HG12 0.06 0.07 -0.05 -0.04 1.49 1.52 3kd3A1 ILE 98 HG13 0.11 0.03 -0.04 -0.04 1.21 1.27 3kd3A1 ILE 98 HG23 0.35 -0.01 -0.10 -0.04 0.93 1.12 3kd3A1 ILE 98 HD13 0.17 -0.00 -0.30 -0.04 0.88 0.70 3kd3A1 TRP 99 H 0.46 0.63 0.43 -0.55 7.97 8.93 3kd3A1 TRP 99 HA 0.20 0.22 0.91 -0.75 4.62 5.18 3kd3A1 TRP 99 HB2 0.34 -0.09 0.04 -0.04 3.23 3.48 3kd3A1 TRP 99 HB3 0.44 0.04 0.03 -0.04 3.23 3.69 3kd3A1 TRP 99 HD1 0.15 0.14 -0.15 -0.04 7.22 7.32 3kd3A1 TRP 99 HE1 0.11 0.08 -0.14 -0.04 10.20 10.20 3kd3A1 TRP 99 HE3 0.38 0.05 0.02 -0.04 7.59 7.99 3kd3A1 TRP 99 HZ2 0.06 0.10 -0.05 -0.04 7.44 7.51 3kd3A1 TRP 99 HZ3 0.33 0.04 -0.02 -0.04 7.13 7.44 3kd3A1 TRP 99 HH2 0.08 0.04 -0.07 -0.04 7.19 7.20 3kd3A1 ILE 100 H 0.37 0.73 0.29 -0.55 8.25 9.08 3kd3A1 ILE 100 HA 0.38 0.33 0.93 -0.75 4.18 5.07 3kd3A1 ILE 100 HB 0.11 -0.05 0.08 -0.04 1.89 1.99 3kd3A1 ILE 100 HG12 0.26 0.06 -0.16 -0.04 1.49 1.61 3kd3A1 ILE 100 HG13 0.21 0.05 -0.43 -0.04 1.21 1.00 3kd3A1 ILE 100 HG23 0.14 -0.04 -0.28 -0.04 0.93 0.71 3kd3A1 ILE 100 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 3kd3A1 PHE 101 H 0.47 0.46 0.13 -0.55 8.34 8.85 3kd3A1 PHE 101 HA 0.20 0.36 1.01 -0.75 4.62 5.43 3kd3A1 PHE 101 HB2 0.11 -0.02 0.06 -0.04 3.15 3.26 3kd3A1 PHE 101 HB3 0.07 -0.11 0.01 -0.04 3.06 3.00 3kd3A1 PHE 101 HD2 0.12 -0.10 -0.17 -0.04 7.28 7.10 3kd3A1 PHE 101 HE2 -0.30 0.05 -0.34 -0.04 7.38 6.74 3kd3A1 PHE 101 HZ -0.96 0.08 -0.13 -0.04 7.32 6.27 3kd3A1 SER 102 H 0.11 0.70 0.33 -0.55 8.46 9.06 3kd3A1 SER 102 HA 0.10 0.07 0.97 -0.75 4.49 4.88 3kd3A1 SER 102 HB2 0.17 0.09 -0.26 -0.04 3.95 3.92 3kd3A1 SER 102 HB3 0.06 0.12 -0.09 -0.04 3.93 3.98 3kd3A1 GLY 103 H -0.01 0.10 0.19 -0.55 8.43 8.16 3kd3A1 GLY 103 HA2 -0.04 0.27 0.79 -0.51 4.01 4.51 3kd3A1 GLY 103 HA3 -0.19 0.03 0.37 -0.51 4.01 3.71 3kd3A1 GLY 104 H 0.12 -0.06 -0.09 -0.55 8.43 7.86 3kd3A1 GLY 104 HA2 0.12 0.12 0.66 -0.51 4.01 4.40 3kd3A1 GLY 104 HA3 0.15 -0.02 0.26 -0.51 4.01 3.89 3kd3A1 LEU 105 H 0.04 0.09 0.08 -0.55 8.37 8.03 3kd3A1 LEU 105 HA 0.04 0.28 0.53 -0.75 4.35 4.45 3kd3A1 LEU 105 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 3kd3A1 LEU 105 HB3 0.09 0.02 0.05 -0.04 1.64 1.76 3kd3A1 LEU 105 HG 0.03 -0.09 0.05 -0.04 1.64 1.60 3kd3A1 LEU 105 HD13 0.11 0.02 -0.04 -0.04 0.93 0.99 3kd3A1 LEU 105 HD23 0.04 0.03 -0.13 -0.04 0.89 0.80 3kd3A1 SER 106 H 0.01 0.76 0.16 -0.55 8.46 8.84 3kd3A1 SER 106 HA -0.07 0.05 0.28 -0.75 4.49 4.00 3kd3A1 SER 106 HB2 -0.04 -0.02 -0.29 -0.04 3.95 3.56 3kd3A1 SER 106 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.84 3kd3A1 GLU 107 H 0.07 0.11 -0.19 -0.55 8.60 8.04 3kd3A1 GLU 107 HA 0.07 0.13 0.39 -0.75 4.29 4.13 3kd3A1 GLU 107 HB2 0.24 -0.05 0.01 -0.04 2.09 2.25 3kd3A1 GLU 107 HB3 0.19 0.07 0.01 -0.04 1.99 2.22 3kd3A1 GLU 107 HG2 0.13 0.08 0.03 -0.04 2.34 2.54 3kd3A1 GLU 107 HG3 0.11 -0.09 0.06 -0.04 2.34 2.38 3kd3A1 SER 108 H 0.07 0.18 -0.42 -0.55 8.46 7.73 3kd3A1 SER 108 HA 0.28 0.16 0.54 -0.75 4.49 4.72 3kd3A1 SER 108 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 3kd3A1 SER 108 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 3kd3A1 ILE 109 H -0.08 0.31 -0.31 -0.55 8.25 7.63 3kd3A1 ILE 109 HA -0.48 0.06 0.50 -0.75 4.18 3.51 3kd3A1 ILE 109 HB -0.21 0.18 0.06 -0.04 1.89 1.87 3kd3A1 ILE 109 HG12 -2.02 -0.07 -0.14 -0.04 1.49 -0.78 3kd3A1 ILE 109 HG13 -0.49 0.09 -0.18 -0.04 1.21 0.59 3kd3A1 ILE 109 HG23 -0.29 -0.00 -0.19 -0.04 0.93 0.42 3kd3A1 ILE 109 HD13 -0.17 -0.05 -0.29 -0.04 0.88 0.33 3kd3A1 GLN 110 H 0.01 0.32 -0.12 -0.55 8.47 8.13 3kd3A1 GLN 110 HA 0.01 0.02 0.24 -0.75 4.36 3.87 3kd3A1 GLN 110 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 3kd3A1 GLN 110 HB3 0.04 0.10 0.09 -0.04 2.02 2.20 3kd3A1 GLN 110 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.19 3kd3A1 GLN 110 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 3kd3A1 GLN 110 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3kd3A1 GLN 110 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 3kd3A1 PRO 111 HA -0.01 0.07 0.39 -0.51 4.44 4.38 3kd3A1 PRO 111 HB2 -0.30 0.04 -0.07 -0.04 2.28 1.91 3kd3A1 PRO 111 HB3 -0.10 0.06 0.05 -0.04 2.02 1.98 3kd3A1 PRO 111 HG2 0.06 0.05 0.00 -0.04 2.03 2.11 3kd3A1 PRO 111 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 3kd3A1 PRO 111 HD2 0.19 0.13 -0.62 -0.04 3.68 3.34 3kd3A1 PRO 111 HD3 0.08 0.16 -0.00 -0.04 3.65 3.85 3kd3A1 PHE 112 H 0.29 0.27 -0.28 -0.55 8.34 8.06 3kd3A1 PHE 112 HA 0.10 0.05 0.49 -0.75 4.62 4.51 3kd3A1 PHE 112 HB2 0.20 0.12 0.11 -0.04 3.15 3.53 3kd3A1 PHE 112 HB3 0.24 -0.02 -0.04 -0.04 3.06 3.20 3kd3A1 PHE 112 HD2 0.15 0.11 0.03 -0.04 7.28 7.54 3kd3A1 PHE 112 HE2 0.11 0.05 -0.10 -0.04 7.38 7.40 3kd3A1 PHE 112 HZ -0.22 -0.03 -0.36 -0.04 7.32 6.68 3kd3A1 ALA 113 H 0.16 0.52 -0.10 -0.55 8.40 8.43 3kd3A1 ALA 113 HA 0.10 -0.01 0.32 -0.75 4.34 4.01 3kd3A1 ALA 113 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 3kd3A1 ASP 114 H 0.06 0.60 -0.12 -0.55 8.40 8.38 3kd3A1 ASP 114 HA 0.02 0.03 0.38 -0.75 4.63 4.30 3kd3A1 ASP 114 HB2 0.03 0.12 0.13 -0.04 2.71 2.96 3kd3A1 ASP 114 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.61 3kd3A1 TYR 115 H 0.16 0.46 -0.18 -0.55 8.29 8.18 3kd3A1 TYR 115 HA -0.02 0.02 0.46 -0.75 4.56 4.27 3kd3A1 TYR 115 HB2 -0.06 0.04 0.15 -0.04 3.06 3.16 3kd3A1 TYR 115 HB3 0.02 0.09 0.19 -0.04 2.98 3.23 3kd3A1 TYR 115 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.06 3kd3A1 TYR 115 HE2 -0.00 -0.03 -0.00 -0.04 6.85 6.77 3kd3A1 LEU 116 H 0.14 0.44 -0.23 -0.55 8.37 8.18 3kd3A1 LEU 116 HA -0.01 0.03 0.46 -0.75 4.35 4.08 3kd3A1 LEU 116 HB2 0.08 0.03 0.04 -0.04 1.64 1.75 3kd3A1 LEU 116 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 3kd3A1 LEU 116 HG 0.24 0.11 -0.01 -0.04 1.64 1.94 3kd3A1 LEU 116 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 3kd3A1 LEU 116 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 3kd3A1 ASN 117 H -0.01 0.38 -0.53 -0.55 8.53 7.82 3kd3A1 ASN 117 HA -0.02 -0.00 0.23 -0.75 4.76 4.21 3kd3A1 ASN 117 HB2 -0.03 0.15 0.01 -0.04 2.88 2.97 3kd3A1 ASN 117 HB3 -0.03 -0.07 0.18 -0.04 2.79 2.83 3kd3A1 ASN 117 HD21 -0.10 -0.05 -0.04 -0.04 7.03 6.80 3kd3A1 ASN 117 HD22 -0.07 -0.02 -0.11 -0.04 7.74 7.50 3kd3A1 ILE 118 H 0.01 0.52 -0.13 -0.55 8.25 8.11 3kd3A1 ILE 118 HA -0.03 0.23 0.73 -0.75 4.18 4.36 3kd3A1 ILE 118 HB 0.04 -0.14 0.01 -0.04 1.89 1.75 3kd3A1 ILE 118 HG12 0.06 0.07 -0.15 -0.04 1.49 1.43 3kd3A1 ILE 118 HG13 0.03 0.07 -0.33 -0.04 1.21 0.94 3kd3A1 ILE 118 HG23 0.02 0.05 -0.30 -0.04 0.93 0.66 3kd3A1 ILE 118 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.71 3kd3A1 PRO 119 HA -0.06 0.01 0.30 -0.51 4.44 4.19 3kd3A1 PRO 119 HB2 -0.16 -0.06 -0.02 -0.04 2.28 2.00 3kd3A1 PRO 119 HB3 -0.09 -0.01 0.06 -0.04 2.02 1.93 3kd3A1 PRO 119 HG2 -0.19 0.08 0.09 -0.04 2.03 1.97 3kd3A1 PRO 119 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 3kd3A1 PRO 119 HD2 -0.17 0.21 0.23 -0.04 3.68 3.91 3kd3A1 PRO 119 HD3 -0.09 0.33 0.28 -0.04 3.65 4.13 3kd3A1 ARG 120 H -0.05 0.15 0.15 -0.55 8.46 8.17 3kd3A1 ARG 120 HA -0.06 0.09 0.34 -0.75 4.34 3.96 3kd3A1 ARG 120 HB2 -0.04 -0.00 0.12 -0.04 1.90 1.94 3kd3A1 ARG 120 HB3 -0.06 -0.00 0.03 -0.04 1.80 1.73 3kd3A1 ARG 120 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.61 3kd3A1 ARG 120 HG3 -0.02 0.06 0.05 -0.04 1.67 1.72 3kd3A1 ARG 120 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 3kd3A1 ARG 120 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 3kd3A1 GLU 121 H -0.07 0.08 -0.21 -0.55 8.60 7.86 3kd3A1 GLU 121 HA -0.12 0.09 0.44 -0.75 4.29 3.94 3kd3A1 GLU 121 HB2 0.01 0.05 0.11 -0.04 2.09 2.23 3kd3A1 GLU 121 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.94 3kd3A1 GLU 121 HG2 -0.08 0.09 -0.22 -0.04 2.34 2.08 3kd3A1 GLU 121 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.29 3kd3A1 ASN 122 H -0.09 0.42 -0.68 -0.55 8.53 7.63 3kd3A1 ASN 122 HA 0.43 0.19 0.72 -0.75 4.76 5.35 3kd3A1 ASN 122 HB2 -0.17 0.17 0.08 -0.04 2.88 2.92 3kd3A1 ASN 122 HB3 -0.16 -0.08 0.29 -0.04 2.79 2.80 3kd3A1 ASN 122 HD21 -0.90 -0.06 0.01 -0.04 7.03 6.05 3kd3A1 ASN 122 HD22 -0.88 0.56 0.13 -0.04 7.74 7.51 3kd3A1 ILE 123 H -0.24 0.34 -0.28 -0.55 8.25 7.53 3kd3A1 ILE 123 HA -0.03 0.17 0.89 -0.75 4.18 4.45 3kd3A1 ILE 123 HB -0.18 0.11 0.18 -0.04 1.89 1.96 3kd3A1 ILE 123 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.25 3kd3A1 ILE 123 HG13 -0.06 0.15 -0.12 -0.04 1.21 1.15 3kd3A1 ILE 123 HG23 -0.10 -0.06 -0.17 -0.04 0.93 0.55 3kd3A1 ILE 123 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 3kd3A1 PHE 124 H -0.15 0.83 0.24 -0.55 8.34 8.70 3kd3A1 PHE 124 HA -0.18 0.09 0.81 -0.75 4.62 4.59 3kd3A1 PHE 124 HB2 -1.51 -0.00 0.19 -0.04 3.15 1.79 3kd3A1 PHE 124 HB3 -0.40 -0.06 0.09 -0.04 3.06 2.66 3kd3A1 PHE 124 HD2 -0.35 -0.00 -0.15 -0.04 7.28 6.74 3kd3A1 PHE 124 HE2 0.21 0.01 -0.06 -0.04 7.38 7.49 3kd3A1 PHE 124 HZ 0.10 0.05 0.00 -0.04 7.32 7.44 3kd3A1 ALA 125 H -0.08 0.26 0.05 -0.55 8.40 8.08 3kd3A1 ALA 125 HA 0.02 0.39 0.76 -0.75 4.34 4.76 3kd3A1 ALA 125 HB3 -0.03 0.02 -0.14 -0.04 1.41 1.22 3kd3A1 VAL 126 H 0.05 0.59 0.10 -0.55 8.24 8.42 3kd3A1 VAL 126 HA 0.06 -0.01 0.33 -0.75 4.13 3.76 3kd3A1 VAL 126 HB 0.08 -0.05 -0.17 -0.04 2.12 1.94 3kd3A1 VAL 126 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 3kd3A1 VAL 126 HG23 0.21 0.03 -0.16 -0.04 0.95 0.98 3kd3A1 GLU 127 H 0.01 0.19 0.30 -0.55 8.60 8.55 3kd3A1 GLU 127 HA -0.04 0.03 0.89 -0.75 4.29 4.42 3kd3A1 GLU 127 HB2 -0.03 0.14 0.26 -0.04 2.09 2.42 3kd3A1 GLU 127 HB3 -0.06 0.04 0.10 -0.04 1.99 2.03 3kd3A1 GLU 127 HG2 -0.04 -0.04 -0.00 -0.04 2.34 2.22 3kd3A1 GLU 127 HG3 -0.03 0.14 -0.04 -0.04 2.34 2.37 3kd3A1 THR 128 H -0.15 0.24 0.24 -0.55 8.28 8.07 3kd3A1 THR 128 HA -0.24 0.18 0.91 -0.75 4.39 4.49 3kd3A1 THR 128 HB -1.13 0.07 -0.15 -0.04 4.32 3.07 3kd3A1 THR 128 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.93 3kd3A1 ILE 129 H -0.53 0.70 0.35 -0.55 8.25 8.23 3kd3A1 ILE 129 HA -0.37 0.18 0.92 -0.75 4.18 4.16 3kd3A1 ILE 129 HB -0.31 -0.07 0.13 -0.04 1.89 1.61 3kd3A1 ILE 129 HG12 -0.20 -0.06 -0.29 -0.04 1.49 0.89 3kd3A1 ILE 129 HG13 -0.14 0.03 -0.12 -0.04 1.21 0.94 3kd3A1 ILE 129 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.69 3kd3A1 ILE 129 HD13 -0.13 0.05 -0.10 -0.04 0.88 0.66 3kd3A1 TRP 130 H -0.15 0.22 0.14 -0.55 7.97 7.64 3kd3A1 TRP 130 HA -0.04 0.12 0.93 -0.75 4.62 4.87 3kd3A1 TRP 130 HB2 0.00 0.04 0.00 -0.04 3.23 3.23 3kd3A1 TRP 130 HB3 0.02 0.02 -0.06 -0.04 3.23 3.16 3kd3A1 TRP 130 HD1 0.01 0.06 -0.00 -0.04 7.22 7.25 3kd3A1 TRP 130 HE1 0.04 0.01 -0.05 -0.04 10.20 10.15 3kd3A1 TRP 130 HE3 0.10 0.15 -0.51 -0.04 7.59 7.29 3kd3A1 TRP 130 HZ2 0.07 -0.05 -0.15 -0.04 7.44 7.27 3kd3A1 TRP 130 HZ3 0.25 0.25 -0.34 -0.04 7.13 7.25 3kd3A1 TRP 130 HH2 0.10 -0.02 -0.32 -0.04 7.19 6.91 3kd3A1 ASN 131 H 0.21 0.65 0.12 -0.55 8.53 8.96 3kd3A1 ASN 131 HA 0.06 0.15 0.56 -0.75 4.76 4.77 3kd3A1 ASN 131 HB2 0.10 -0.08 0.04 -0.04 2.88 2.90 3kd3A1 ASN 131 HB3 0.05 -0.08 0.13 -0.04 2.79 2.86 3kd3A1 ASN 131 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 3kd3A1 ASN 131 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3kd3A1 SER 132 H 0.05 0.18 0.15 -0.55 8.46 8.30 3kd3A1 SER 132 HA 0.06 0.15 0.44 -0.75 4.49 4.38 3kd3A1 SER 132 HB2 0.02 0.05 0.12 -0.04 3.95 4.11 3kd3A1 SER 132 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 3kd3A1 ASP 133 H 0.05 0.01 -0.31 -0.55 8.40 7.60 3kd3A1 ASP 133 HA 0.01 0.26 0.71 -0.75 4.63 4.85 3kd3A1 ASP 133 HB2 0.02 0.06 0.16 -0.04 2.71 2.90 3kd3A1 ASP 133 HB3 0.02 0.03 0.04 -0.04 2.70 2.76 3kd3A1 GLY 134 H 0.06 0.56 -0.47 -0.55 8.43 8.03 3kd3A1 GLY 134 HA2 -0.09 0.05 0.30 -0.51 4.01 3.77 3kd3A1 GLY 134 HA3 -0.11 0.07 0.49 -0.51 4.01 3.95 3kd3A1 SER 135 H 0.09 0.02 -0.41 -0.55 8.46 7.62 3kd3A1 SER 135 HA 0.17 0.10 0.57 -0.75 4.49 4.59 3kd3A1 SER 135 HB2 0.15 0.12 0.06 -0.04 3.95 4.25 3kd3A1 SER 135 HB3 0.09 0.05 0.04 -0.04 3.93 4.06 3kd3A1 PHE 136 H 0.45 0.25 0.18 -0.55 8.34 8.66 3kd3A1 PHE 136 HA 0.30 -0.01 0.52 -0.75 4.62 4.68 3kd3A1 PHE 136 HB2 0.30 0.23 0.10 -0.04 3.15 3.75 3kd3A1 PHE 136 HB3 0.13 0.01 0.12 -0.04 3.06 3.27 3kd3A1 PHE 136 HD2 -0.10 0.01 -0.15 -0.04 7.28 7.01 3kd3A1 PHE 136 HE2 -0.12 -0.00 -0.18 -0.04 7.38 7.04 3kd3A1 PHE 136 HZ -0.07 -0.08 -0.18 -0.04 7.32 6.95 3kd3A1 LYS 137 H -0.41 0.53 0.43 -0.55 8.42 8.41 3kd3A1 LYS 137 HA -0.17 0.18 0.94 -0.75 4.32 4.52 3kd3A1 LYS 137 HB2 -0.09 -0.11 -0.17 -0.04 1.87 1.46 3kd3A1 LYS 137 HB3 -0.27 0.02 -0.07 -0.04 1.79 1.43 3kd3A1 LYS 137 HG2 -0.17 0.02 -0.26 -0.04 1.46 1.01 3kd3A1 LYS 137 HG3 -0.09 -0.00 -0.01 -0.04 1.46 1.32 3kd3A1 LYS 137 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.43 3kd3A1 LYS 137 HD3 -0.11 -0.01 -0.15 -0.04 1.68 1.37 3kd3A1 LYS 137 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.80 3kd3A1 LYS 137 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.86 3kd3A1 GLU 138 H -0.83 0.36 0.30 -0.55 8.60 7.89 3kd3A1 GLU 138 HA -0.47 0.10 0.57 -0.75 4.29 3.74 3kd3A1 GLU 138 HB2 -0.14 0.04 0.10 -0.04 2.09 2.05 3kd3A1 GLU 138 HB3 -0.19 0.17 -0.25 -0.04 1.99 1.68 3kd3A1 GLU 138 HG2 -0.24 -0.13 -0.14 -0.04 2.34 1.79 3kd3A1 GLU 138 HG3 -0.18 0.05 -0.31 -0.04 2.34 1.85 3kd3A1 LEU 139 H 0.00 0.16 0.14 -0.55 8.37 8.13 3kd3A1 LEU 139 HA -0.06 0.16 1.00 -0.75 4.35 4.70 3kd3A1 LEU 139 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 3kd3A1 LEU 139 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 3kd3A1 LEU 139 HG 0.31 -0.01 0.00 -0.04 1.64 1.90 3kd3A1 LEU 139 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 3kd3A1 LEU 139 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.90 3kd3A1 ASP 140 H -0.06 0.66 0.10 -0.55 8.40 8.55 3kd3A1 ASP 140 HA -0.05 0.22 0.87 -0.75 4.63 4.91 3kd3A1 ASP 140 HB2 -0.09 0.08 -0.13 -0.04 2.71 2.53 3kd3A1 ASP 140 HB3 -0.07 -0.05 0.04 -0.04 2.70 2.58 3kd3A1 ASN 141 H -0.00 0.31 -0.03 -0.55 8.53 8.26 3kd3A1 ASN 141 HA 0.03 0.06 0.69 -0.75 4.76 4.79 3kd3A1 ASN 141 HB2 0.03 0.05 -0.03 -0.04 2.88 2.89 3kd3A1 ASN 141 HB3 0.02 0.14 0.05 -0.04 2.79 2.96 3kd3A1 ASN 141 HD21 0.06 0.02 -0.01 -0.04 7.03 7.05 3kd3A1 ASN 141 HD22 0.04 0.12 -0.02 -0.04 7.74 7.84 3kd3A1 SER 142 H 0.00 0.14 -0.49 -0.55 8.46 7.57 3kd3A1 SER 142 HA 0.01 0.11 0.34 -0.75 4.49 4.20 3kd3A1 SER 142 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 3kd3A1 SER 142 HB3 0.01 0.10 0.01 -0.04 3.93 4.01 3kd3A1 ASN 143 H 0.03 0.02 -0.26 -0.55 8.53 7.78 3kd3A1 ASN 143 HA 0.07 0.32 0.73 -0.75 4.76 5.12 3kd3A1 ASN 143 HB2 0.19 0.12 0.16 -0.04 2.88 3.31 3kd3A1 ASN 143 HB3 0.06 0.03 0.06 -0.04 2.79 2.90 3kd3A1 ASN 143 HD21 0.00 0.41 0.17 -0.04 7.03 7.57 3kd3A1 ASN 143 HD22 -0.01 0.10 0.12 -0.04 7.74 7.91 3kd3A1 GLY 144 H 0.05 0.37 -0.38 -0.55 8.43 7.92 3kd3A1 GLY 144 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 3kd3A1 GLY 144 HA3 0.06 0.24 0.28 -0.51 4.01 4.08 3kd3A1 ALA 145 H 0.08 0.11 -0.48 -0.55 8.40 7.57 3kd3A1 ALA 145 HA 0.09 0.16 0.04 -0.75 4.34 3.87 3kd3A1 ALA 145 HB3 0.07 0.06 -0.26 -0.04 1.41 1.24 3kd3A1 CYS 146 H 0.10 0.03 -0.36 -0.55 8.50 7.72 3kd3A1 CYS 146 HA 0.28 0.13 0.47 -0.75 4.58 4.70 3kd3A1 CYS 146 HB2 0.08 0.01 -0.06 -0.04 2.97 2.96 3kd3A1 CYS 146 HB3 0.09 0.05 0.02 -0.04 2.97 3.09 3kd3A1 ASP 147 H 0.14 0.32 -0.30 -0.55 8.40 8.01 3kd3A1 ASP 147 HA 0.16 0.07 0.80 -0.75 4.63 4.91 3kd3A1 ASP 147 HB2 0.09 0.16 0.18 -0.04 2.71 3.10 3kd3A1 ASP 147 HB3 0.09 -0.02 0.02 -0.04 2.70 2.75 3kd3A1 SER 148 H 0.11 0.52 0.14 -0.55 8.46 8.68 3kd3A1 SER 148 HA -0.04 0.09 0.43 -0.75 4.49 4.21 3kd3A1 SER 148 HB2 0.03 -0.07 0.13 -0.04 3.95 4.01 3kd3A1 SER 148 HB3 0.11 0.25 -0.05 -0.04 3.93 4.19 3kd3A1 LYS 149 H -0.08 0.18 0.10 -0.55 8.42 8.07 3kd3A1 LYS 149 HA 0.14 0.13 0.46 -0.75 4.32 4.30 3kd3A1 LYS 149 HB2 -0.03 0.09 0.05 -0.04 1.87 1.94 3kd3A1 LYS 149 HB3 0.03 0.10 -0.02 -0.04 1.79 1.86 3kd3A1 LYS 149 HG2 0.12 0.03 -0.25 -0.04 1.46 1.31 3kd3A1 LYS 149 HG3 -0.10 -0.11 -0.10 -0.04 1.46 1.11 3kd3A1 LYS 149 HD2 -0.03 0.04 -0.32 -0.04 1.69 1.34 3kd3A1 LYS 149 HD3 0.07 0.13 -0.16 -0.04 1.68 1.67 3kd3A1 LYS 149 HE2 0.09 0.12 -0.01 -0.04 2.99 3.15 3kd3A1 LYS 149 HE3 0.04 -0.13 -0.15 -0.04 2.99 2.70 3kd3A1 LEU 150 H 0.02 0.05 -0.16 -0.55 8.37 7.74 3kd3A1 LEU 150 HA 0.12 0.15 0.34 -0.75 4.35 4.21 3kd3A1 LEU 150 HB2 0.06 -0.10 -0.01 -0.04 1.64 1.55 3kd3A1 LEU 150 HB3 0.15 0.11 -0.10 -0.04 1.64 1.76 3kd3A1 LEU 150 HG -0.03 -0.11 -0.04 -0.04 1.64 1.41 3kd3A1 LEU 150 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.82 3kd3A1 LEU 150 HD23 -0.07 0.07 -0.16 -0.04 0.89 0.69 3kd3A1 SER 151 H 0.07 0.04 -0.31 -0.55 8.46 7.71 3kd3A1 SER 151 HA 0.06 0.12 0.45 -0.75 4.49 4.36 3kd3A1 SER 151 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 3kd3A1 SER 151 HB3 0.07 0.15 0.14 -0.04 3.93 4.25 3kd3A1 ALA 152 H 0.10 0.29 -0.27 -0.55 8.40 7.97 3kd3A1 ALA 152 HA 0.06 0.33 0.48 -0.75 4.34 4.46 3kd3A1 ALA 152 HB3 0.22 -0.05 -0.01 -0.04 1.41 1.53 3kd3A1 PHE 153 H 0.10 0.55 -0.20 -0.55 8.34 8.24 3kd3A1 PHE 153 HA -0.29 0.05 0.37 -0.75 4.62 3.99 3kd3A1 PHE 153 HB2 -0.57 -0.01 0.06 -0.04 3.15 2.59 3kd3A1 PHE 153 HB3 -0.64 0.04 0.09 -0.04 3.06 2.51 3kd3A1 PHE 153 HD2 -1.24 -0.03 -0.23 -0.04 7.28 5.74 3kd3A1 PHE 153 HE2 -0.45 0.03 -0.09 -0.04 7.38 6.82 3kd3A1 PHE 153 HZ -0.27 0.15 -0.05 -0.04 7.32 7.11 3kd3A1 ASP 154 H -0.11 0.46 -0.19 -0.55 8.40 8.01 3kd3A1 ASP 154 HA -0.23 0.04 0.36 -0.75 4.63 4.06 3kd3A1 ASP 154 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 3kd3A1 ASP 154 HB3 -0.01 0.08 0.18 -0.04 2.70 2.90 3kd3A1 LYS 155 H -0.09 0.42 -0.26 -0.55 8.42 7.94 3kd3A1 LYS 155 HA -0.07 0.03 0.47 -0.75 4.32 4.00 3kd3A1 LYS 155 HB2 -0.04 0.15 0.14 -0.04 1.87 2.08 3kd3A1 LYS 155 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 3kd3A1 LYS 155 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.35 3kd3A1 LYS 155 HG3 -0.01 0.14 0.03 -0.04 1.46 1.58 3kd3A1 LYS 155 HD2 0.03 -0.00 -0.41 -0.04 1.69 1.26 3kd3A1 LYS 155 HD3 0.02 0.08 0.00 -0.04 1.68 1.74 3kd3A1 LYS 155 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.82 3kd3A1 LYS 155 HE3 0.03 -0.09 -0.18 -0.04 2.99 2.71 3kd3A1 ALA 156 H -0.34 0.38 -0.29 -0.55 8.40 7.61 3kd3A1 ALA 156 HA -0.24 0.07 0.56 -0.75 4.34 3.97 3kd3A1 ALA 156 HB3 -0.83 -0.01 0.06 -0.04 1.41 0.58 3kd3A1 LYS 157 H -0.40 0.33 -0.25 -0.55 8.42 7.55 3kd3A1 LYS 157 HA -0.81 0.02 0.15 -0.75 4.32 2.93 3kd3A1 LYS 157 HB2 -0.24 0.02 0.09 -0.04 1.87 1.69 3kd3A1 LYS 157 HB3 -0.54 0.06 0.06 -0.04 1.79 1.34 3kd3A1 LYS 157 HG2 -0.20 0.20 0.08 -0.04 1.46 1.50 3kd3A1 LYS 157 HG3 -0.14 -0.03 -0.19 -0.04 1.46 1.05 3kd3A1 LYS 157 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3kd3A1 LYS 157 HD3 -0.09 -0.06 0.05 -0.04 1.68 1.53 3kd3A1 LYS 157 HE2 -0.05 0.08 0.04 -0.04 2.99 3.01 3kd3A1 LYS 157 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3kd3A1 GLY 158 H -0.18 0.13 -0.36 -0.55 8.43 7.48 3kd3A1 GLY 158 HA2 -0.08 0.08 0.48 -0.51 4.01 3.97 3kd3A1 GLY 158 HA3 -0.07 -0.02 0.26 -0.51 4.01 3.67 3kd3A1 LEU 159 H -0.19 0.61 -0.20 -0.55 8.37 8.04 3kd3A1 LEU 159 HA 0.05 0.07 0.62 -0.75 4.35 4.33 3kd3A1 LEU 159 HB2 -0.11 0.13 0.05 -0.04 1.64 1.68 3kd3A1 LEU 159 HB3 0.28 -0.06 0.10 -0.04 1.64 1.92 3kd3A1 LEU 159 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 3kd3A1 LEU 159 HD13 0.23 -0.01 0.04 -0.04 0.93 1.15 3kd3A1 LEU 159 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.91 3kd3A1 ILE 160 H -0.22 0.41 -0.34 -0.55 8.25 7.55 3kd3A1 ILE 160 HA -0.02 0.11 0.71 -0.75 4.18 4.22 3kd3A1 ILE 160 HB -0.45 0.02 0.08 -0.04 1.89 1.49 3kd3A1 ILE 160 HG12 -1.45 0.04 -0.22 -0.04 1.49 -0.19 3kd3A1 ILE 160 HG13 -0.79 -0.06 -0.31 -0.04 1.21 0.01 3kd3A1 ILE 160 HG23 -0.18 0.00 -0.23 -0.04 0.93 0.49 3kd3A1 ILE 160 HD13 -1.17 -0.03 -0.17 -0.04 0.88 -0.52 3kd3A1 ASP 161 H 0.08 0.24 0.12 -0.55 8.40 8.29 3kd3A1 ASP 161 HA 0.01 0.14 0.91 -0.75 4.63 4.94 3kd3A1 GLY 162 H 0.03 0.08 0.12 -0.55 8.43 8.11 3kd3A1 GLY 162 HA2 0.02 -0.05 0.31 -0.51 4.01 3.79 3kd3A1 GLY 162 HA3 0.03 0.18 0.45 -0.51 4.01 4.16 3kd3A1 GLU 163 H 0.04 0.12 0.19 -0.55 8.60 8.40 3kd3A1 GLU 163 HA 0.04 0.03 0.36 -0.75 4.29 3.97 3kd3A1 GLU 163 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3kd3A1 GLU 163 HB3 0.04 0.00 0.17 -0.04 1.99 2.15 3kd3A1 GLU 163 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 3kd3A1 GLU 163 HG3 0.13 -0.01 -0.46 -0.04 2.34 1.97 3kd3A1 VAL 164 H 0.04 0.07 0.24 -0.55 8.24 8.04 3kd3A1 VAL 164 HA 0.09 0.28 0.88 -0.75 4.13 4.62 3kd3A1 VAL 164 HB -0.02 -0.03 0.30 -0.04 2.12 2.32 3kd3A1 VAL 164 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.56 3kd3A1 VAL 164 HG23 0.07 0.08 -0.24 -0.04 0.95 0.82 3kd3A1 ILE 165 H 0.06 0.76 0.29 -0.55 8.25 8.81 3kd3A1 ILE 165 HA 0.01 0.17 1.00 -0.75 4.18 4.60 3kd3A1 ILE 165 HB -0.10 0.00 0.18 -0.04 1.89 1.93 3kd3A1 ILE 165 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 3kd3A1 ILE 165 HG13 0.08 -0.01 -0.14 -0.04 1.21 1.09 3kd3A1 ILE 165 HG23 -0.11 -0.01 -0.24 -0.04 0.93 0.52 3kd3A1 ILE 165 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 3kd3A1 ALA 166 H 0.05 0.68 0.32 -0.55 8.40 8.90 3kd3A1 ALA 166 HA 0.00 0.20 0.91 -0.75 4.34 4.69 3kd3A1 ALA 166 HB3 0.07 -0.03 0.06 -0.04 1.41 1.47 3kd3A1 ILE 167 H 0.02 0.83 0.41 -0.55 8.25 8.96 3kd3A1 ILE 167 HA 0.04 0.30 0.99 -0.75 4.18 4.76 3kd3A1 ILE 167 HB -0.19 -0.03 0.12 -0.04 1.89 1.75 3kd3A1 ILE 167 HG12 -0.13 0.03 -0.21 -0.04 1.49 1.14 3kd3A1 ILE 167 HG13 -0.24 0.01 -0.47 -0.04 1.21 0.48 3kd3A1 ILE 167 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.80 3kd3A1 ILE 167 HD13 -0.46 -0.00 -0.15 -0.04 0.88 0.23 3kd3A1 GLY 168 H 0.23 0.63 0.32 -0.55 8.43 9.06 3kd3A1 GLY 168 HA2 0.24 0.11 0.46 -0.51 4.01 4.30 3kd3A1 GLY 168 HA3 0.25 -0.07 0.44 -0.51 4.01 4.12 3kd3A1 ASP 169 H 0.21 0.12 0.16 -0.55 8.40 8.34 3kd3A1 ASP 169 HA 0.19 0.16 0.73 -0.75 4.63 4.96 3kd3A1 ASP 169 HB2 0.12 -0.03 0.13 -0.04 2.71 2.89 3kd3A1 ASP 169 HB3 0.18 0.35 0.13 -0.04 2.70 3.31 3kd3A1 GLY 170 H 0.19 -0.02 -0.10 -0.55 8.43 7.96 3kd3A1 GLY 170 HA2 0.14 0.35 0.85 -0.51 4.01 4.84 3kd3A1 GLY 170 HA3 0.12 -0.05 0.23 -0.51 4.01 3.80 3kd3A1 TYR 171 H 0.21 0.35 0.08 -0.55 8.29 8.38 3kd3A1 TYR 171 HA 0.03 0.12 0.37 -0.75 4.56 4.33 3kd3A1 TYR 171 HB2 0.02 0.08 0.01 -0.04 3.06 3.13 3kd3A1 TYR 171 HB3 0.04 0.09 0.18 -0.04 2.98 3.24 3kd3A1 TYR 171 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.02 3kd3A1 TYR 171 HE2 0.02 0.02 -0.01 -0.04 6.85 6.83 3kd3A1 THR 172 H 0.11 0.09 -0.21 -0.55 8.28 7.72 3kd3A1 THR 172 HA -0.06 0.12 0.39 -0.75 4.39 4.09 3kd3A1 THR 172 HB -0.07 -0.08 0.04 -0.04 4.32 4.17 3kd3A1 THR 172 HG23 0.07 0.04 0.09 -0.04 1.22 1.38 3kd3A1 ASP 173 H -0.04 0.16 -0.43 -0.55 8.40 7.54 3kd3A1 ASP 173 HA -0.09 0.09 0.47 -0.75 4.63 4.35 3kd3A1 ASP 173 HB2 0.04 0.21 -0.04 -0.04 2.71 2.87 3kd3A1 ASP 173 HB3 0.17 0.08 -0.21 -0.04 2.70 2.70 3kd3A1 TYR 174 H -0.47 0.38 -0.09 -0.55 8.29 7.56 3kd3A1 TYR 174 HA -1.35 0.05 0.37 -0.75 4.56 2.87 3kd3A1 TYR 174 HB2 -0.70 0.03 0.03 -0.04 3.06 2.37 3kd3A1 TYR 174 HB3 -0.52 0.05 0.15 -0.04 2.98 2.63 3kd3A1 TYR 174 HD2 -0.39 -0.00 -0.07 -0.04 7.15 6.65 3kd3A1 TYR 174 HE2 0.01 0.07 -0.03 -0.04 6.85 6.85 3kd3A1 GLN 175 H -0.42 0.44 -0.27 -0.55 8.47 7.68 3kd3A1 GLN 175 HA -0.58 0.05 0.35 -0.75 4.36 3.43 3kd3A1 GLN 175 HB2 -0.24 0.07 0.08 -0.04 2.15 2.02 3kd3A1 GLN 175 HB3 -0.22 -0.05 -0.05 -0.04 2.02 1.66 3kd3A1 GLN 175 HG2 -0.31 0.03 0.03 -0.04 2.40 2.10 3kd3A1 GLN 175 HG3 -0.67 0.19 0.03 -0.04 2.39 1.91 3kd3A1 GLN 175 HE21 0.12 -0.05 0.01 -0.04 6.97 7.00 3kd3A1 GLN 175 HE22 0.05 0.07 -0.00 -0.04 7.69 7.77 3kd3A1 LEU 176 H -0.29 0.31 -0.37 -0.55 8.37 7.48 3kd3A1 LEU 176 HA -0.24 -0.00 0.49 -0.75 4.35 3.85 3kd3A1 LEU 176 HB2 -0.20 0.21 0.07 -0.04 1.64 1.68 3kd3A1 LEU 176 HB3 -0.29 -0.01 -0.08 -0.04 1.64 1.22 3kd3A1 LEU 176 HG -0.17 0.03 0.03 -0.04 1.64 1.49 3kd3A1 LEU 176 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.66 3kd3A1 LEU 176 HD23 -0.27 -0.01 -0.16 -0.04 0.89 0.40 3kd3A1 TYR 177 H -0.24 0.32 -0.19 -0.55 8.29 7.63 3kd3A1 TYR 177 HA -0.21 0.27 0.63 -0.75 4.56 4.50 3kd3A1 TYR 177 HB2 -0.05 -0.07 -0.16 -0.04 3.06 2.74 3kd3A1 TYR 177 HB3 -0.31 0.09 0.12 -0.04 2.98 2.84 3kd3A1 TYR 177 HD2 -0.11 0.01 -0.31 -0.04 7.15 6.69 3kd3A1 TYR 177 HE2 0.04 0.11 -0.05 -0.04 6.85 6.91 3kd3A1 GLU 178 H -0.63 0.45 0.02 -0.55 8.60 7.89 3kd3A1 GLU 178 HA -0.45 0.06 0.35 -0.75 4.29 3.49 3kd3A1 GLU 178 HB2 -0.94 -0.01 0.05 -0.04 2.09 1.16 3kd3A1 GLU 178 HB3 -0.45 0.00 0.11 -0.04 1.99 1.61 3kd3A1 GLU 178 HG2 -0.19 0.04 -0.07 -0.04 2.34 2.08 3kd3A1 GLU 178 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 3kd3A1 LYS 179 H -0.43 0.40 -0.32 -0.55 8.42 7.51 3kd3A1 LYS 179 HA -0.35 0.08 0.47 -0.75 4.32 3.77 3kd3A1 LYS 179 HB2 -0.58 0.02 0.11 -0.04 1.87 1.37 3kd3A1 LYS 179 HB3 -0.66 -0.03 0.09 -0.04 1.79 1.14 3kd3A1 LYS 179 HG2 -0.29 0.12 0.05 -0.04 1.46 1.29 3kd3A1 LYS 179 HG3 -0.23 -0.13 -0.01 -0.04 1.46 1.05 3kd3A1 LYS 179 HD2 -0.24 0.05 -0.00 -0.04 1.69 1.46 3kd3A1 LYS 179 HD3 -0.22 0.03 -0.25 -0.04 1.68 1.19 3kd3A1 LYS 179 HE2 -0.10 -0.05 -0.04 -0.04 2.99 2.76 3kd3A1 LYS 179 HE3 -0.11 -0.05 -0.03 -0.04 2.99 2.76 3kd3A1 GLY 180 H -0.46 0.32 -0.45 -0.55 8.43 7.29 3kd3A1 GLY 180 HA2 -0.34 0.15 0.27 -0.51 4.01 3.59 3kd3A1 GLY 180 HA3 -0.29 0.07 0.67 -0.51 4.01 3.94 3kd3A1 TYR 181 H -0.48 0.19 0.00 -0.55 8.29 7.45 3kd3A1 TYR 181 HA -0.38 0.12 0.49 -0.75 4.56 4.04 3kd3A1 TYR 181 HB2 -0.77 -0.04 0.10 -0.04 3.06 2.30 3kd3A1 TYR 181 HB3 -2.13 -0.02 -0.05 -0.04 2.98 0.74 3kd3A1 TYR 181 HD2 -0.29 -0.01 -0.07 -0.04 7.15 6.75 3kd3A1 TYR 181 HE2 -0.05 -0.05 -0.03 -0.04 6.85 6.69 3kd3A1 ALA 182 H -0.24 0.41 -0.15 -0.55 8.40 7.87 3kd3A1 ALA 182 HA -0.09 0.16 0.81 -0.75 4.34 4.46 3kd3A1 ALA 182 HB3 -0.04 -0.02 -0.17 -0.04 1.41 1.14 3kd3A1 THR 183 H 0.02 0.38 0.31 -0.55 8.28 8.45 3kd3A1 THR 183 HA 0.07 0.15 0.57 -0.75 4.39 4.43 3kd3A1 THR 183 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 3kd3A1 THR 183 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3kd3A1 LYS 184 H 0.10 0.33 0.10 -0.55 8.42 8.39 3kd3A1 LYS 184 HA 0.02 0.13 0.68 -0.75 4.32 4.39 3kd3A1 LYS 184 HB2 -0.01 0.10 -0.16 -0.04 1.87 1.76 3kd3A1 LYS 184 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.67 3kd3A1 LYS 184 HG2 -0.13 -0.07 -0.32 -0.04 1.46 0.90 3kd3A1 LYS 184 HG3 -0.10 0.00 0.03 -0.04 1.46 1.35 3kd3A1 LYS 184 HD2 -0.22 -0.01 -0.10 -0.04 1.69 1.33 3kd3A1 LYS 184 HD3 -0.63 0.00 -0.10 -0.04 1.68 0.91 3kd3A1 LYS 184 HE2 -0.36 -0.02 -0.01 -0.04 2.99 2.56 3kd3A1 LYS 184 HE3 -0.12 -0.01 -0.05 -0.04 2.99 2.76 3kd3A1 PHE 185 H -0.11 0.24 0.16 -0.55 8.34 8.08 3kd3A1 PHE 185 HA -0.03 0.30 0.83 -0.75 4.62 4.96 3kd3A1 PHE 185 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 3kd3A1 PHE 185 HB3 -0.18 -0.00 0.12 -0.04 3.06 2.95 3kd3A1 PHE 185 HD2 0.08 0.07 -0.16 -0.04 7.28 7.23 3kd3A1 PHE 185 HE2 0.08 -0.02 -0.18 -0.04 7.38 7.22 3kd3A1 PHE 185 HZ 0.09 -0.00 -0.18 -0.04 7.32 7.18 3kd3A1 ILE 186 H -0.19 0.73 0.24 -0.55 8.25 8.49 3kd3A1 ILE 186 HA -0.29 0.20 0.93 -0.75 4.18 4.27 3kd3A1 ILE 186 HB -0.12 -0.04 0.05 -0.04 1.89 1.74 3kd3A1 ILE 186 HG12 -0.17 0.04 -0.16 -0.04 1.49 1.15 3kd3A1 ILE 186 HG13 -0.16 -0.07 -0.35 -0.04 1.21 0.59 3kd3A1 ILE 186 HG23 -0.04 -0.01 -0.35 -0.04 0.93 0.49 3kd3A1 ILE 186 HD13 -0.15 0.02 -0.18 -0.04 0.88 0.53 3kd3A1 ALA 187 H -0.47 0.66 0.24 -0.55 8.40 8.28 3kd3A1 ALA 187 HA -0.28 0.20 0.64 -0.75 4.34 4.14 3kd3A1 ALA 187 HB3 -0.10 -0.00 0.13 -0.04 1.41 1.39 3kd3A1 TYR 188 H 0.15 0.51 0.11 -0.55 8.29 8.51 3kd3A1 TYR 188 HA -0.03 0.34 0.86 -0.75 4.56 4.97 3kd3A1 TYR 188 HB2 0.04 -0.01 -0.10 -0.04 3.06 2.95 3kd3A1 TYR 188 HB3 0.07 -0.13 -0.07 -0.04 2.98 2.81 3kd3A1 TYR 188 HD2 0.02 0.02 -0.12 -0.04 7.15 7.04 3kd3A1 TYR 188 HE2 -0.06 -0.02 -0.23 -0.04 6.85 6.50 3kd3A1 GLU 190 HA -0.33 0.05 0.35 -0.75 4.29 3.61 3kd3A1 GLU 190 HB2 -0.59 -0.15 -0.28 -0.04 2.09 1.02 3kd3A1 GLU 190 HB3 -0.78 0.00 -0.05 -0.04 1.99 1.12 3kd3A1 GLU 190 HG2 -0.48 -0.00 -0.19 -0.04 2.34 1.64 3kd3A1 GLU 190 HG3 -0.22 0.14 0.13 -0.04 2.34 2.36 3kd3A1 HIS 191 H -0.19 0.24 0.40 -0.55 8.41 8.32 3kd3A1 HIS 191 HA -0.01 0.13 0.61 -0.75 4.63 4.61 3kd3A1 HIS 191 HB2 0.03 0.04 0.16 -0.04 3.26 3.45 3kd3A1 HIS 191 HB3 0.00 0.07 0.20 -0.04 3.20 3.43 3kd3A1 HIS 191 HD2 0.13 0.27 -0.27 -0.04 6.97 7.06 3kd3A1 HIS 191 HE1 0.04 -0.09 -0.04 -0.04 7.75 7.62 3kd3A1 ILE 192 H -0.00 0.34 0.14 -0.55 8.25 8.17 3kd3A1 ILE 192 HA 0.02 0.09 0.66 -0.75 4.18 4.21 3kd3A1 ILE 192 HB 0.06 0.08 -0.24 -0.04 1.89 1.75 3kd3A1 ILE 192 HG12 0.03 -0.04 -0.23 -0.04 1.49 1.21 3kd3A1 ILE 192 HG13 0.02 -0.04 0.05 -0.04 1.21 1.20 3kd3A1 ILE 192 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 3kd3A1 ILE 192 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 3kd3A1 GLU 193 H 0.01 0.21 0.05 -0.55 8.60 8.31 3kd3A1 GLU 193 HA -0.02 0.18 0.77 -0.75 4.29 4.47 3kd3A1 GLU 193 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 3kd3A1 GLU 193 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 3kd3A1 GLU 193 HG2 -0.03 -0.02 -0.32 -0.04 2.34 1.93 3kd3A1 GLU 193 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 3kd3A1 ARG 194 H 0.02 0.29 0.01 -0.55 8.46 8.23 3kd3A1 ARG 194 HA 0.01 0.18 0.94 -0.75 4.34 4.72 3kd3A1 ARG 194 HB2 0.06 0.03 0.24 -0.04 1.90 2.19 3kd3A1 ARG 194 HB3 0.04 -0.04 0.14 -0.04 1.80 1.89 3kd3A1 ARG 194 HG2 0.03 0.02 -0.08 -0.04 1.67 1.60 3kd3A1 ARG 194 HG3 0.05 0.04 -0.09 -0.04 1.67 1.63 3kd3A1 ARG 194 HD2 0.09 0.13 0.17 -0.04 3.22 3.56 3kd3A1 ARG 194 HD3 0.05 0.06 0.07 -0.04 3.22 3.36 3kd3A1 GLU 195 H 0.00 0.29 0.09 -0.55 8.60 8.43 3kd3A1 GLU 195 HA -0.01 0.07 0.18 -0.75 4.29 3.78 3kd3A1 GLU 195 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 3kd3A1 GLU 195 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 3kd3A1 GLU 195 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 3kd3A1 GLU 195 HG3 -0.01 0.04 0.01 -0.04 2.34 2.35 3kd3A1 LYS 196 H -0.01 0.10 -0.11 -0.55 8.42 7.85 3kd3A1 LYS 196 HA -0.02 0.10 0.36 -0.75 4.32 4.01 3kd3A1 LYS 196 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 3kd3A1 LYS 196 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 3kd3A1 LYS 196 HG2 -0.05 0.00 -0.04 -0.04 1.46 1.34 3kd3A1 LYS 196 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 3kd3A1 LYS 196 HD2 -0.07 -0.08 0.02 -0.04 1.69 1.53 3kd3A1 LYS 196 HD3 -0.09 0.05 0.08 -0.04 1.68 1.67 3kd3A1 LYS 196 HE2 -0.29 0.14 0.11 -0.04 2.99 2.91 3kd3A1 LYS 196 HE3 -0.12 -0.08 0.00 -0.04 2.99 2.75 3kd3A1 VAL 197 H 0.03 0.13 -0.27 -0.55 8.24 7.58 3kd3A1 VAL 197 HA 0.02 0.08 0.36 -0.75 4.13 3.83 3kd3A1 VAL 197 HB 0.10 0.11 0.11 -0.04 2.12 2.40 3kd3A1 VAL 197 HG13 0.26 -0.01 -0.30 -0.04 0.97 0.89 3kd3A1 VAL 197 HG23 0.13 -0.03 -0.05 -0.04 0.95 0.97 3kd3A1 ILE 198 H 0.03 0.57 0.02 -0.55 8.25 8.32 3kd3A1 ILE 198 HA 0.01 0.00 0.41 -0.75 4.18 3.85 3kd3A1 ILE 198 HB -0.01 0.04 0.08 -0.04 1.89 1.96 3kd3A1 ILE 198 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3kd3A1 ILE 198 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 3kd3A1 ILE 198 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 3kd3A1 ILE 198 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.62 3kd3A1 ASN 199 H -0.01 0.54 -0.24 -0.55 8.53 8.26 3kd3A1 ASN 199 HA -0.03 0.05 0.34 -0.75 4.76 4.37 3kd3A1 ASN 199 HB2 -0.03 0.10 0.10 -0.04 2.88 3.01 3kd3A1 ASN 199 HB3 -0.03 -0.03 0.00 -0.04 2.79 2.69 3kd3A1 ASN 199 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 3kd3A1 ASN 199 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 3kd3A1 LEU 200 H -0.06 0.26 -0.38 -0.55 8.37 7.64 3kd3A1 LEU 200 HA -0.09 0.09 0.68 -0.75 4.35 4.27 3kd3A1 LEU 200 HB2 -0.35 0.08 0.15 -0.04 1.64 1.48 3kd3A1 LEU 200 HB3 -0.88 -0.09 0.07 -0.04 1.64 0.70 3kd3A1 LEU 200 HG -0.15 0.16 0.05 -0.04 1.64 1.66 3kd3A1 LEU 200 HD13 -0.37 -0.05 -0.03 -0.04 0.93 0.43 3kd3A1 LEU 200 HD23 -0.18 -0.01 0.02 -0.04 0.89 0.68 3kd3A1 SER 201 H 0.00 0.37 -0.24 -0.55 8.46 8.05 3kd3A1 SER 201 HA 0.11 0.00 0.52 -0.75 4.49 4.37 3kd3A1 SER 201 HB2 -0.04 0.00 0.03 -0.04 3.95 3.90 3kd3A1 SER 201 HB3 -0.11 0.00 0.12 -0.04 3.93 3.90 3kd3A1 LYS 202 H -0.16 0.15 0.25 -0.55 8.42 8.10 3kd3A1 LYS 202 HA -0.25 0.19 0.79 -0.75 4.32 4.30 3kd3A1 LYS 202 HB2 -0.28 0.03 0.11 -0.04 1.87 1.69 3kd3A1 LYS 202 HB3 -0.66 -0.01 0.15 -0.04 1.79 1.23 3kd3A1 LYS 202 HG2 -1.51 -0.00 -0.09 -0.04 1.46 -0.19 3kd3A1 LYS 202 HG3 -0.44 -0.00 0.14 -0.04 1.46 1.12 3kd3A1 LYS 202 HD2 -0.18 0.01 0.04 -0.04 1.69 1.52 3kd3A1 LYS 202 HD3 -0.25 0.01 0.03 -0.04 1.68 1.43 3kd3A1 LYS 202 HE2 -0.11 0.00 0.02 -0.04 2.99 2.86 3kd3A1 LYS 202 HE3 -0.14 -0.01 0.04 -0.04 2.99 2.83 3kd3A1 TYR 203 H -0.17 0.09 0.11 -0.55 8.29 7.77 3kd3A1 TYR 203 HA -0.08 0.18 0.86 -0.75 4.56 4.77 3kd3A1 TYR 203 HB2 -0.19 0.06 0.25 -0.04 3.06 3.15 3kd3A1 TYR 203 HB3 -0.11 0.02 0.03 -0.04 2.98 2.88 3kd3A1 TYR 203 HD2 -0.10 0.06 0.06 -0.04 7.15 7.12 3kd3A1 TYR 203 HE2 -0.06 0.01 0.02 -0.04 6.85 6.77 3kd3A1 VAL 204 H 0.01 0.29 0.12 -0.55 8.24 8.11 3kd3A1 VAL 204 HA -0.09 0.25 0.92 -0.75 4.13 4.45 3kd3A1 VAL 204 HB -0.05 -0.03 0.04 -0.04 2.12 2.04 3kd3A1 VAL 204 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 3kd3A1 VAL 204 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.60 3kd3A1 ALA 205 H -0.07 0.80 0.27 -0.55 8.40 8.86 3kd3A1 ALA 205 HA -0.05 0.11 0.82 -0.75 4.34 4.47 3kd3A1 ALA 205 HB3 0.07 0.00 -0.11 -0.04 1.41 1.33 3kd3A1 ARG 206 H -0.11 0.07 0.12 -0.55 8.46 7.99 3kd3A1 ARG 206 HA -0.46 0.39 1.03 -0.75 4.34 4.55 3kd3A1 ARG 206 HB2 -0.11 -0.05 0.06 -0.04 1.90 1.76 3kd3A1 ARG 206 HB3 -0.16 0.05 0.21 -0.04 1.80 1.86 3kd3A1 ARG 206 HG2 -0.19 0.14 -0.10 -0.04 1.67 1.48 3kd3A1 ARG 206 HG3 -0.13 -0.08 -0.40 -0.04 1.67 1.02 3kd3A1 ARG 206 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.02 3kd3A1 ARG 206 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 3kd3A1 ASN 207 H -0.07 0.17 0.13 -0.55 8.53 8.21 3kd3A1 ASN 207 HA 0.04 0.20 0.26 -0.75 4.76 4.51 3kd3A1 ASN 207 HB2 0.03 -0.06 0.22 -0.04 2.88 3.03 3kd3A1 ASN 207 HB3 -0.03 0.32 0.27 -0.04 2.79 3.31 3kd3A1 ASN 207 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.96 3kd3A1 ASN 207 HD22 -0.02 0.16 -0.06 -0.04 7.74 7.78 3kd3A1 VAL 208 H 0.11 0.28 0.13 -0.55 8.24 8.21 3kd3A1 VAL 208 HA 0.15 0.12 0.30 -0.75 4.13 3.95 3kd3A1 VAL 208 HB 0.05 0.02 0.01 -0.04 2.12 2.16 3kd3A1 VAL 208 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3kd3A1 VAL 208 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 3kd3A1 ALA 209 H 0.05 0.09 -0.15 -0.55 8.40 7.84 3kd3A1 ALA 209 HA 0.03 0.14 0.47 -0.75 4.34 4.23 3kd3A1 ALA 209 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3kd3A1 GLU 210 H 0.03 0.04 -0.18 -0.55 8.60 7.94 3kd3A1 GLU 210 HA 0.01 0.11 0.46 -0.75 4.29 4.12 3kd3A1 GLU 210 HB2 0.00 -0.12 0.15 -0.04 2.09 2.08 3kd3A1 GLU 210 HB3 -0.00 0.14 0.08 -0.04 1.99 2.16 3kd3A1 GLU 210 HG2 -0.00 0.09 0.04 -0.04 2.34 2.42 3kd3A1 GLU 210 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 3kd3A1 LEU 211 H 0.09 0.37 -0.22 -0.55 8.37 8.07 3kd3A1 LEU 211 HA 0.05 0.08 0.47 -0.75 4.35 4.19 3kd3A1 LEU 211 HB2 0.27 0.00 -0.00 -0.04 1.64 1.87 3kd3A1 LEU 211 HB3 0.11 0.05 0.09 -0.04 1.64 1.84 3kd3A1 LEU 211 HG 0.02 0.04 -0.24 -0.04 1.64 1.42 3kd3A1 LEU 211 HD13 0.05 0.00 -0.09 -0.04 0.93 0.84 3kd3A1 LEU 211 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 3kd3A1 ALA 212 H 0.04 0.60 -0.08 -0.55 8.40 8.41 3kd3A1 ALA 212 HA -0.01 0.05 0.40 -0.75 4.34 4.03 3kd3A1 ALA 212 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3kd3A1 SER 213 H 0.01 0.43 -0.33 -0.55 8.46 8.03 3kd3A1 SER 213 HA 0.01 0.00 0.28 -0.75 4.49 4.03 3kd3A1 SER 213 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 3kd3A1 SER 213 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 3kd3A1 LEU 214 H -0.02 0.35 -0.50 -0.55 8.37 7.66 3kd3A1 LEU 214 HA -0.05 0.10 0.63 -0.75 4.35 4.28 3kd3A1 LEU 214 HB2 -0.07 0.10 0.03 -0.04 1.64 1.67 3kd3A1 LEU 214 HB3 -0.17 -0.05 0.01 -0.04 1.64 1.39 3kd3A1 LEU 214 HG -0.01 0.12 -0.01 -0.04 1.64 1.70 3kd3A1 LEU 214 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.69 3kd3A1 LEU 214 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 3kd3A1 ILE 215 H -0.04 0.33 -0.37 -0.55 8.25 7.62 3kd3A1 ILE 215 HA -0.07 0.20 0.63 -0.75 4.18 4.19 3kd3A1 ILE 215 HB -0.10 0.04 0.03 -0.04 1.89 1.81 3kd3A1 ILE 215 HG12 -0.17 -0.01 -0.20 -0.04 1.49 1.07 3kd3A1 ILE 215 HG13 -0.12 0.02 -0.26 -0.04 1.21 0.81 3kd3A1 ILE 215 HG23 -0.28 -0.00 -0.04 -0.04 0.93 0.56 3kd3A1 ILE 215 HD13 -0.20 -0.03 -0.17 -0.04 0.88 0.44