============================================================================= 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 6 1.000 27.484 49.879 96.717 -99.200 -91.000 PHE 10 1.000 21.635 49.662 98.167 -99.200 -91.000 HIS 14 0.900 21.159 47.105 90.063 -99.200 -91.000 HIS 17 0.900 22.497 48.400 93.398 -99.200 -91.000 TYR 26 0.840 41.391 41.325 94.635 -99.200 -91.000 TRP 34 1.040 29.989 48.021 107.097 -99.200 -91.000 TRP6 34 1.020 30.291 49.508 108.908 -99.200 -91.000 PHE 35 1.000 25.736 45.994 99.484 -99.200 -91.000 HIS 43 0.900 19.958 60.900 95.009 -99.200 -91.000 TYR 49 0.840 11.173 58.315 98.625 -99.200 -91.000 PHE 53 1.000 8.767 45.743 105.867 -99.200 -91.000 HIS 54 0.900 7.165 46.875 100.473 -99.200 -91.000 PHE 69 1.000 28.811 42.097 99.115 -99.200 -91.000 TYR 83 0.840 20.118 66.576 102.672 -99.200 -91.000 PHE 85 1.000 28.560 67.456 107.133 -99.200 -91.000 TYR 95 0.840 30.437 51.778 113.423 -99.200 -91.000 PHE 101 1.000 39.162 53.710 102.546 -99.200 -91.000 PHE 102 1.000 29.072 57.204 100.594 -99.200 -91.000 TYR 111 0.840 22.833 64.577 91.482 -99.200 -91.000 TRP 115 1.040 26.976 64.164 97.461 -99.200 -91.000 TRP6 115 1.020 26.739 62.198 96.195 -99.200 -91.000 TYR 116 0.840 23.308 69.872 103.187 -99.200 -91.000 PHE 127 1.000 32.540 60.609 98.356 -99.200 -91.000 PHE 135 1.000 24.868 57.097 84.229 -99.200 -91.000 HIS 136 0.900 31.752 61.018 80.748 -99.200 -91.000 TYR 141 0.840 33.957 68.005 93.198 -99.200 -91.000 PHE 145 1.000 38.739 57.538 89.404 -99.200 -91.000 PHE 151 1.000 25.537 43.283 85.002 -99.200 -91.000 PHE 162 1.000 10.684 42.651 88.575 -99.200 -91.000 TYR 170 0.840 20.111 34.197 83.663 -99.200 -91.000 TYR 179 0.840 9.977 41.906 99.477 -99.200 -91.000 TYR 186 0.840 10.238 47.965 92.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kaqA1 LYS 2 HA 0.02 -0.06 0.23 -0.75 4.32 3.75 1kaqA1 LYS 2 HB2 0.06 0.01 0.04 -0.04 1.87 1.93 1kaqA1 LYS 2 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1kaqA1 LYS 2 HG2 0.04 0.01 -0.21 -0.04 1.46 1.26 1kaqA1 LYS 2 HG3 0.06 0.00 -0.04 -0.04 1.46 1.45 1kaqA1 LYS 2 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.73 1kaqA1 LYS 2 HD3 0.18 -0.01 -0.08 -0.04 1.68 1.73 1kaqA1 LYS 2 HE2 0.15 0.02 -0.11 -0.04 2.99 3.02 1kaqA1 LYS 2 HE3 0.11 -0.00 -0.05 -0.04 2.99 3.00 1kaqA1 LYS 3 H 0.00 0.12 0.13 -0.55 8.42 8.12 1kaqA1 LYS 3 HA 0.05 0.12 0.61 -0.75 4.32 4.34 1kaqA1 LYS 3 HB2 -0.04 -0.12 0.29 -0.04 1.87 1.96 1kaqA1 LYS 3 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1kaqA1 LYS 3 HG2 0.06 -0.01 0.06 -0.04 1.46 1.53 1kaqA1 LYS 3 HG3 0.01 -0.07 0.15 -0.04 1.46 1.51 1kaqA1 LYS 3 HD2 -0.05 0.22 0.16 -0.04 1.69 1.98 1kaqA1 LYS 3 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 1kaqA1 LYS 3 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 1kaqA1 LYS 3 HE3 -0.01 -0.07 0.06 -0.04 2.99 2.93 1kaqA1 ILE 4 H -0.11 1.10 0.56 -0.55 8.25 9.25 1kaqA1 ILE 4 HA -0.29 0.18 1.20 -0.75 4.18 4.53 1kaqA1 ILE 4 HB -0.73 0.02 0.06 -0.04 1.89 1.20 1kaqA1 ILE 4 HG12 -0.48 -0.02 -0.14 -0.04 1.49 0.81 1kaqA1 ILE 4 HG13 -0.25 -0.05 -0.61 -0.04 1.21 0.27 1kaqA1 ILE 4 HG23 -2.04 -0.02 -0.24 -0.04 0.93 -1.42 1kaqA1 ILE 4 HD13 -0.47 -0.01 -0.09 -0.04 0.88 0.27 1kaqA1 GLY 5 H -0.31 0.50 0.30 -0.55 8.43 8.37 1kaqA1 GLY 5 HA2 -0.08 0.26 1.05 -0.51 4.01 4.73 1kaqA1 GLY 5 HA3 -0.15 -0.03 0.28 -0.51 4.01 3.60 1kaqA1 ILE 6 H -0.17 0.87 0.40 -0.55 8.25 8.79 1kaqA1 ILE 6 HA -0.03 0.05 0.68 -0.75 4.18 4.12 1kaqA1 ILE 6 HB -0.07 0.02 0.19 -0.04 1.89 1.99 1kaqA1 ILE 6 HG12 0.07 -0.00 -0.04 -0.04 1.49 1.48 1kaqA1 ILE 6 HG13 -0.19 0.07 -0.03 -0.04 1.21 1.02 1kaqA1 ILE 6 HG23 -0.05 -0.06 -0.07 -0.04 0.93 0.71 1kaqA1 ILE 6 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 1kaqA1 PHE 7 H 0.00 0.73 0.35 -0.55 8.34 8.87 1kaqA1 PHE 7 HA -0.51 0.17 1.02 -0.75 4.62 4.56 1kaqA1 PHE 7 HB2 -0.37 0.05 -0.09 -0.04 3.15 2.69 1kaqA1 PHE 7 HB3 -0.57 0.01 0.09 -0.04 3.06 2.54 1kaqA1 PHE 7 HD2 -1.15 0.10 -0.01 -0.04 7.28 6.18 1kaqA1 PHE 7 HE2 -0.19 -0.07 -0.10 -0.04 7.38 6.97 1kaqA1 PHE 7 HZ 0.05 -0.09 -0.00 -0.04 7.32 7.23 1kaqA1 GLY 8 H -0.67 0.12 -0.05 -0.55 8.43 7.27 1kaqA1 GLY 8 HA2 -0.13 0.31 0.65 -0.51 4.01 4.34 1kaqA1 GLY 8 HA3 -0.02 -0.06 0.36 -0.51 4.01 3.77 1kaqA1 GLY 9 H -0.37 0.58 0.40 -0.55 8.43 8.50 1kaqA1 GLY 9 HA2 -0.53 -0.01 0.44 -0.51 4.01 3.40 1kaqA1 GLY 9 HA3 -1.41 0.05 0.40 -0.51 4.01 2.55 1kaqA1 THR 10 H -0.44 0.11 0.18 -0.55 8.28 7.59 1kaqA1 THR 10 HA -0.18 0.11 0.82 -0.75 4.39 4.39 1kaqA1 THR 10 HB -0.08 0.14 0.11 -0.04 4.32 4.45 1kaqA1 THR 10 HG23 -0.14 -0.01 0.05 -0.04 1.22 1.08 1kaqA1 PHE 11 H -0.73 -0.05 -0.10 -0.55 8.34 6.90 1kaqA1 PHE 11 HA -0.12 0.00 0.12 -0.75 4.62 3.87 1kaqA1 PHE 11 HB2 -0.09 0.17 -0.19 -0.04 3.15 2.99 1kaqA1 PHE 11 HB3 -0.10 -0.04 -0.04 -0.04 3.06 2.84 1kaqA1 PHE 11 HD2 -0.53 -0.02 -0.19 -0.04 7.28 6.49 1kaqA1 PHE 11 HE2 -0.71 0.01 -0.29 -0.04 7.38 6.35 1kaqA1 PHE 11 HZ -0.96 0.31 -0.08 -0.04 7.32 6.54 1kaqA1 ASP 12 H 0.05 0.00 -0.23 -0.55 8.40 7.67 1kaqA1 ASP 12 HA 0.19 0.20 0.89 -0.75 4.63 5.16 1kaqA1 ASP 12 HB2 0.12 0.20 -0.20 -0.04 2.71 2.79 1kaqA1 ASP 12 HB3 0.09 -0.11 0.02 -0.04 2.70 2.65 1kaqA1 PRO 13 HA 0.17 0.37 0.17 -0.51 4.44 4.64 1kaqA1 PRO 13 HB2 0.14 0.16 0.04 -0.04 2.28 2.58 1kaqA1 PRO 13 HB3 0.38 0.01 0.01 -0.04 2.02 2.38 1kaqA1 PRO 13 HG2 -0.01 0.00 -0.24 -0.04 2.03 1.74 1kaqA1 PRO 13 HG3 -0.12 0.05 -0.05 -0.04 2.03 1.86 1kaqA1 PRO 13 HD2 -0.12 -0.10 0.22 -0.04 3.68 3.64 1kaqA1 PRO 13 HD3 -0.57 0.14 0.14 -0.04 3.65 3.32 1kaqA1 PRO 14 HA 0.28 -0.01 0.60 -0.51 4.44 4.79 1kaqA1 PRO 14 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 1kaqA1 PRO 14 HB3 -0.11 0.03 0.02 -0.04 2.02 1.93 1kaqA1 PRO 14 HG2 -0.07 0.07 -0.41 -0.04 2.03 1.57 1kaqA1 PRO 14 HG3 0.01 0.18 -0.01 -0.04 2.03 2.17 1kaqA1 PRO 14 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 1kaqA1 PRO 14 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1kaqA1 HIS 15 H -0.22 0.09 0.16 -0.55 8.41 7.89 1kaqA1 HIS 15 HA 0.02 0.21 0.89 -0.75 4.63 5.00 1kaqA1 HIS 15 HB2 -0.15 0.28 0.20 -0.04 3.26 3.55 1kaqA1 HIS 15 HB3 -0.11 0.07 -0.19 -0.04 3.20 2.94 1kaqA1 HIS 15 HD2 -0.15 0.05 -0.37 -0.04 6.97 6.45 1kaqA1 HIS 15 HE1 -0.65 0.08 -0.06 -0.04 7.75 7.07 1kaqA1 ASN 16 H 0.11 0.71 0.25 -0.55 8.53 9.04 1kaqA1 ASN 16 HA 0.18 0.06 0.36 -0.75 4.76 4.61 1kaqA1 ASN 16 HB2 0.09 0.05 0.06 -0.04 2.88 3.05 1kaqA1 ASN 16 HB3 0.30 0.03 -0.08 -0.04 2.79 3.00 1kaqA1 ASN 16 HD21 0.11 -0.05 -0.29 -0.04 7.03 6.76 1kaqA1 ASN 16 HD22 0.14 0.01 -0.09 -0.04 7.74 7.76 1kaqA1 GLY 17 H -0.25 0.18 -0.10 -0.55 8.43 7.71 1kaqA1 GLY 17 HA2 -0.03 0.08 0.32 -0.51 4.01 3.88 1kaqA1 GLY 17 HA3 -0.21 0.10 0.27 -0.51 4.01 3.66 1kaqA1 HIS 18 H 0.15 0.14 -0.48 -0.55 8.41 7.68 1kaqA1 HIS 18 HA 0.36 0.02 0.47 -0.75 4.63 4.72 1kaqA1 HIS 18 HB2 0.19 0.17 0.19 -0.04 3.26 3.78 1kaqA1 HIS 18 HB3 0.40 0.06 0.00 -0.04 3.20 3.62 1kaqA1 HIS 18 HD2 0.14 0.04 -0.00 -0.04 6.97 7.11 1kaqA1 HIS 18 HE1 -0.31 0.13 0.10 -0.04 7.75 7.63 1kaqA1 LEU 19 H 0.35 0.28 0.08 -0.55 8.37 8.53 1kaqA1 LEU 19 HA 0.47 0.01 0.31 -0.75 4.35 4.39 1kaqA1 LEU 19 HB2 0.25 0.01 0.16 -0.04 1.64 2.02 1kaqA1 LEU 19 HB3 0.29 0.01 -0.00 -0.04 1.64 1.90 1kaqA1 LEU 19 HG 0.24 -0.01 0.02 -0.04 1.64 1.85 1kaqA1 LEU 19 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.97 1kaqA1 LEU 19 HD23 0.24 0.02 -0.04 -0.04 0.89 1.08 1kaqA1 LEU 20 H 0.26 0.54 -0.28 -0.55 8.37 8.34 1kaqA1 LEU 20 HA 0.19 0.06 0.41 -0.75 4.35 4.25 1kaqA1 LEU 20 HB2 0.26 -0.05 -0.05 -0.04 1.64 1.76 1kaqA1 LEU 20 HB3 0.26 0.05 0.01 -0.04 1.64 1.92 1kaqA1 LEU 20 HG 0.14 0.03 -0.22 -0.04 1.64 1.55 1kaqA1 LEU 20 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 1kaqA1 LEU 20 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.90 1kaqA1 MET 21 H 0.18 0.50 -0.03 -0.55 8.47 8.57 1kaqA1 MET 21 HA 0.06 0.05 0.39 -0.75 4.52 4.27 1kaqA1 MET 21 HB2 0.14 0.19 0.24 -0.04 2.15 2.67 1kaqA1 MET 21 HB3 -0.09 -0.03 -0.05 -0.04 2.03 1.82 1kaqA1 MET 21 HG2 0.10 -0.15 -0.01 -0.04 2.63 2.53 1kaqA1 MET 21 HG3 0.04 0.01 -0.00 -0.04 2.56 2.56 1kaqA1 MET 21 HE3 0.12 -0.06 -0.01 -0.04 2.10 2.10 1kaqA1 ALA 22 H -0.04 0.69 -0.07 -0.55 8.40 8.44 1kaqA1 ALA 22 HA -0.48 0.02 0.34 -0.75 4.34 3.47 1kaqA1 ALA 22 HB3 -0.36 0.01 -0.01 -0.04 1.41 1.02 1kaqA1 ASN 23 H 0.29 0.51 -0.22 -0.55 8.53 8.57 1kaqA1 ASN 23 HA 0.41 0.02 0.30 -0.75 4.76 4.74 1kaqA1 ASN 23 HB2 0.45 0.02 0.11 -0.04 2.88 3.43 1kaqA1 ASN 23 HB3 0.22 0.07 0.12 -0.04 2.79 3.15 1kaqA1 ASN 23 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 1kaqA1 ASN 23 HD22 0.07 0.01 -0.13 -0.04 7.74 7.65 1kaqA1 GLU 24 H 0.10 0.44 -0.32 -0.55 8.60 8.27 1kaqA1 GLU 24 HA 0.10 0.05 0.63 -0.75 4.29 4.32 1kaqA1 GLU 24 HB2 0.06 0.03 0.14 -0.04 2.09 2.29 1kaqA1 GLU 24 HB3 0.08 0.02 0.04 -0.04 1.99 2.08 1kaqA1 GLU 24 HG2 0.09 0.25 0.07 -0.04 2.34 2.71 1kaqA1 GLU 24 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.29 1kaqA1 VAL 25 H -0.01 0.84 0.05 -0.55 8.24 8.57 1kaqA1 VAL 25 HA -0.02 -0.01 0.35 -0.75 4.13 3.69 1kaqA1 VAL 25 HB -0.16 0.10 0.12 -0.04 2.12 2.13 1kaqA1 VAL 25 HG13 -0.14 -0.01 -0.31 -0.04 0.97 0.46 1kaqA1 VAL 25 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 1kaqA1 LEU 26 H 0.03 0.69 -0.30 -0.55 8.37 8.23 1kaqA1 LEU 26 HA -0.01 -0.05 0.14 -0.75 4.35 3.67 1kaqA1 LEU 26 HB2 0.18 0.03 -0.02 -0.04 1.64 1.79 1kaqA1 LEU 26 HB3 0.16 0.19 0.01 -0.04 1.64 1.96 1kaqA1 LEU 26 HG 0.10 0.06 -0.37 -0.04 1.64 1.39 1kaqA1 LEU 26 HD13 0.09 -0.00 -0.37 -0.04 0.93 0.61 1kaqA1 LEU 26 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 1kaqA1 TYR 27 H 0.17 0.24 -0.40 -0.55 8.29 7.75 1kaqA1 TYR 27 HA -0.01 0.07 0.49 -0.75 4.56 4.36 1kaqA1 TYR 27 HB2 0.01 -0.00 0.13 -0.04 3.06 3.15 1kaqA1 TYR 27 HB3 0.00 0.07 0.22 -0.04 2.98 3.23 1kaqA1 TYR 27 HD2 -0.00 0.02 0.00 -0.04 7.15 7.12 1kaqA1 TYR 27 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 1kaqA1 GLN 28 H 0.11 0.61 0.09 -0.55 8.47 8.73 1kaqA1 GLN 28 HA -0.23 -0.01 0.42 -0.75 4.36 3.78 1kaqA1 GLN 28 HB2 0.08 0.13 0.14 -0.04 2.15 2.46 1kaqA1 GLN 28 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1kaqA1 GLN 28 HG2 0.04 -0.05 0.07 -0.04 2.40 2.42 1kaqA1 GLN 28 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1kaqA1 GLN 28 HE21 -0.01 -0.03 0.06 -0.04 6.97 6.95 1kaqA1 GLN 28 HE22 -0.04 0.02 0.10 -0.04 7.69 7.73 1kaqA1 ALA 29 H -0.12 0.77 -0.11 -0.55 8.40 8.39 1kaqA1 ALA 29 HA -0.19 0.08 0.58 -0.75 4.34 4.05 1kaqA1 ALA 29 HB3 -0.28 -0.02 -0.06 -0.04 1.41 1.01 1kaqA1 GLY 30 H -0.21 0.34 -0.66 -0.55 8.43 7.36 1kaqA1 GLY 30 HA2 -0.17 0.08 0.33 -0.51 4.01 3.74 1kaqA1 GLY 30 HA3 -0.16 -0.07 0.36 -0.51 4.01 3.63 1kaqA1 LEU 31 H -0.11 0.41 -0.08 -0.55 8.37 8.04 1kaqA1 LEU 31 HA -0.11 0.12 0.56 -0.75 4.35 4.16 1kaqA1 LEU 31 HB2 -0.07 -0.04 -0.13 -0.04 1.64 1.37 1kaqA1 LEU 31 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 1kaqA1 LEU 31 HG -0.22 -0.03 -0.35 -0.04 1.64 1.01 1kaqA1 LEU 31 HD13 -0.16 -0.05 -0.25 -0.04 0.93 0.43 1kaqA1 LEU 31 HD23 -0.40 0.02 -0.39 -0.04 0.89 0.08 1kaqA1 ASP 32 H -0.04 0.68 0.32 -0.55 8.40 8.81 1kaqA1 ASP 32 HA 0.02 0.10 0.71 -0.75 4.63 4.71 1kaqA1 ASP 32 HB2 0.00 0.08 0.08 -0.04 2.71 2.82 1kaqA1 ASP 32 HB3 0.04 -0.04 -0.02 -0.04 2.70 2.64 1kaqA1 GLU 33 H -0.02 0.29 0.20 -0.55 8.60 8.52 1kaqA1 GLU 33 HA 0.16 0.17 0.66 -0.75 4.29 4.53 1kaqA1 GLU 33 HB2 0.40 0.02 -0.12 -0.04 2.09 2.35 1kaqA1 GLU 33 HB3 0.21 0.08 0.07 -0.04 1.99 2.31 1kaqA1 GLU 33 HG2 0.12 -0.10 -0.56 -0.04 2.34 1.76 1kaqA1 GLU 33 HG3 0.16 -0.04 -0.12 -0.04 2.34 2.30 1kaqA1 ILE 34 H 0.31 0.58 0.29 -0.55 8.25 8.88 1kaqA1 ILE 34 HA -0.00 0.12 0.87 -0.75 4.18 4.41 1kaqA1 ILE 34 HB 0.13 -0.03 0.07 -0.04 1.89 2.02 1kaqA1 ILE 34 HG12 0.18 0.01 -0.13 -0.04 1.49 1.51 1kaqA1 ILE 34 HG13 0.06 -0.01 -0.16 -0.04 1.21 1.07 1kaqA1 ILE 34 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1kaqA1 ILE 34 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 1kaqA1 TRP 35 H 0.16 0.65 0.26 -0.55 7.97 8.49 1kaqA1 TRP 35 HA 0.13 0.38 1.04 -0.75 4.62 5.42 1kaqA1 TRP 35 HB2 -0.02 -0.09 0.06 -0.04 3.23 3.14 1kaqA1 TRP 35 HB3 0.02 -0.04 -0.16 -0.04 3.23 3.00 1kaqA1 TRP 35 HD1 0.05 0.24 -0.89 -0.04 7.22 6.57 1kaqA1 TRP 35 HE1 -0.02 0.02 -0.21 -0.04 10.20 9.96 1kaqA1 TRP 35 HE3 -0.09 -0.10 -0.12 -0.04 7.59 7.23 1kaqA1 TRP 35 HZ2 -0.18 0.03 -0.11 -0.04 7.44 7.14 1kaqA1 TRP 35 HZ3 -0.58 -0.03 -0.09 -0.04 7.13 6.40 1kaqA1 TRP 35 HH2 -1.26 0.03 -0.09 -0.04 7.19 5.83 1kaqA1 PHE 36 H 0.48 0.61 0.12 -0.55 8.34 9.00 1kaqA1 PHE 36 HA 0.09 0.18 0.67 -0.75 4.62 4.82 1kaqA1 PHE 36 HB2 -0.12 0.01 0.04 -0.04 3.15 3.04 1kaqA1 PHE 36 HB3 -0.37 -0.04 -0.06 -0.04 3.06 2.56 1kaqA1 PHE 36 HD2 -0.46 -0.04 -0.19 -0.04 7.28 6.55 1kaqA1 PHE 36 HE2 -0.52 -0.05 -0.14 -0.04 7.38 6.63 1kaqA1 PHE 36 HZ -0.43 -0.02 -0.16 -0.04 7.32 6.67 1kaqA1 MET 37 H 0.09 0.31 -0.03 -0.55 8.47 8.28 1kaqA1 MET 37 HA 0.11 0.40 0.85 -0.75 4.52 5.13 1kaqA1 MET 37 HB2 0.14 0.03 -0.09 -0.04 2.15 2.20 1kaqA1 MET 37 HB3 0.06 -0.14 0.07 -0.04 2.03 1.98 1kaqA1 MET 37 HG2 0.08 -0.04 -0.19 -0.04 2.63 2.44 1kaqA1 MET 37 HG3 0.10 0.07 -0.06 -0.04 2.56 2.62 1kaqA1 MET 37 HE3 0.22 -0.02 -0.08 -0.04 2.10 2.18 1kaqA1 PRO 38 HA 0.09 0.34 0.79 -0.51 4.44 5.15 1kaqA1 PRO 38 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 1kaqA1 PRO 38 HB3 0.20 0.04 -0.05 -0.04 2.02 2.17 1kaqA1 PRO 38 HG2 0.06 -0.02 -0.01 -0.04 2.03 2.02 1kaqA1 PRO 38 HG3 0.16 0.02 -0.18 -0.04 2.03 1.99 1kaqA1 PRO 38 HD2 0.07 0.08 0.31 -0.04 3.68 4.09 1kaqA1 PRO 38 HD3 0.11 0.40 0.38 -0.04 3.65 4.50 1kaqA1 ASN 39 H -0.07 0.20 0.16 -0.55 8.53 8.28 1kaqA1 ASN 39 HA -0.04 0.03 0.33 -0.75 4.76 4.33 1kaqA1 ASN 39 HB2 -0.11 0.03 -0.17 -0.04 2.88 2.60 1kaqA1 ASN 39 HB3 -0.12 -0.02 -0.32 -0.04 2.79 2.29 1kaqA1 ASN 39 HD21 -0.11 -0.05 -0.07 -0.04 7.03 6.75 1kaqA1 ASN 39 HD22 -0.06 0.05 -0.11 -0.04 7.74 7.58 1kaqA1 GLN 40 H -0.05 0.12 0.05 -0.55 8.47 8.04 1kaqA1 GLN 40 HA 0.01 0.09 0.47 -0.75 4.36 4.19 1kaqA1 GLN 40 HB2 -0.01 0.20 -0.05 -0.04 2.15 2.25 1kaqA1 GLN 40 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1kaqA1 GLN 40 HG2 0.00 -0.05 -0.17 -0.04 2.40 2.14 1kaqA1 GLN 40 HG3 0.02 -0.02 0.04 -0.04 2.39 2.40 1kaqA1 GLN 40 HE21 -0.00 -0.24 -0.05 -0.04 6.97 6.63 1kaqA1 GLN 40 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.55 1kaqA1 ILE 41 H -0.12 0.09 0.00 -0.55 8.25 7.68 1kaqA1 ILE 41 HA -0.30 0.24 0.57 -0.75 4.18 3.94 1kaqA1 ILE 41 HB -0.00 0.09 -0.12 -0.04 1.89 1.81 1kaqA1 ILE 41 HG12 -0.32 0.03 -0.29 -0.04 1.49 0.87 1kaqA1 ILE 41 HG13 -0.52 0.07 0.01 -0.04 1.21 0.73 1kaqA1 ILE 41 HG23 -0.12 -0.08 -0.17 -0.04 0.93 0.51 1kaqA1 ILE 41 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.75 1kaqA1 PRO 42 HA -0.18 0.07 0.46 -0.51 4.44 4.28 1kaqA1 PRO 42 HB2 -0.43 0.06 0.08 -0.04 2.28 1.94 1kaqA1 PRO 42 HB3 -0.24 -0.05 0.06 -0.04 2.02 1.75 1kaqA1 PRO 42 HG2 -0.29 0.05 0.09 -0.04 2.03 1.84 1kaqA1 PRO 42 HG3 -0.21 -0.00 0.04 -0.04 2.03 1.82 1kaqA1 PRO 42 HD2 -1.51 0.17 0.17 -0.04 3.68 2.48 1kaqA1 PRO 42 HD3 -0.50 0.29 0.07 -0.04 3.65 3.46 1kaqA1 PRO 43 HA -0.22 0.12 0.37 -0.51 4.44 4.20 1kaqA1 PRO 43 HB2 0.13 0.00 -0.06 -0.04 2.28 2.31 1kaqA1 PRO 43 HB3 -0.26 0.03 -0.23 -0.04 2.02 1.52 1kaqA1 PRO 43 HG2 -0.15 -0.14 0.14 -0.04 2.03 1.84 1kaqA1 PRO 43 HG3 -0.18 0.12 0.14 -0.04 2.03 2.07 1kaqA1 PRO 43 HD2 -0.09 0.00 0.25 -0.04 3.68 3.80 1kaqA1 PRO 43 HD3 -0.17 0.27 0.27 -0.04 3.65 3.98 1kaqA1 HIS 44 H 0.52 0.10 -0.07 -0.55 8.41 8.42 1kaqA1 HIS 44 HA -0.02 0.16 0.46 -0.75 4.63 4.48 1kaqA1 HIS 44 HB2 -0.20 0.05 0.12 -0.04 3.26 3.20 1kaqA1 HIS 44 HB3 -0.23 0.02 0.06 -0.04 3.20 3.01 1kaqA1 HIS 44 HD2 -0.55 0.04 -0.04 -0.04 6.97 6.37 1kaqA1 HIS 44 HE1 -0.27 -0.04 -0.01 -0.04 7.75 7.39 1kaqA1 LYS 45 H -0.27 0.21 -0.89 -0.55 8.42 6.93 1kaqA1 LYS 45 HA -0.13 0.17 0.62 -0.75 4.32 4.23 1kaqA1 LYS 45 HB2 -0.19 -0.07 0.16 -0.04 1.87 1.73 1kaqA1 LYS 45 HB3 -0.25 0.08 0.01 -0.04 1.79 1.58 1kaqA1 LYS 45 HG2 -1.22 -0.15 -0.33 -0.04 1.46 -0.29 1kaqA1 LYS 45 HG3 -0.47 0.01 -0.01 -0.04 1.46 0.95 1kaqA1 LYS 45 HD2 -0.26 0.02 -0.04 -0.04 1.69 1.37 1kaqA1 LYS 45 HD3 -0.65 0.03 -0.11 -0.04 1.68 0.91 1kaqA1 LYS 45 HE2 -0.32 -0.06 -0.01 -0.04 2.99 2.56 1kaqA1 LYS 45 HE3 -0.19 0.03 0.00 -0.04 2.99 2.79 1kaqA1 GLN 46 H -0.06 0.27 -0.16 -0.55 8.47 7.97 1kaqA1 GLN 46 HA -0.03 0.17 0.87 -0.75 4.36 4.62 1kaqA1 GLN 46 HB2 -0.02 -0.00 0.23 -0.04 2.15 2.32 1kaqA1 GLN 46 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 1kaqA1 GLN 46 HG2 -0.13 0.10 -0.09 -0.04 2.40 2.25 1kaqA1 GLN 46 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.36 1kaqA1 GLN 46 HE21 -0.09 -0.06 0.04 -0.04 6.97 6.82 1kaqA1 GLN 46 HE22 -0.02 0.22 0.10 -0.04 7.69 7.95 1kaqA1 ASN 47 H 0.09 -0.18 0.06 -0.55 8.53 7.96 1kaqA1 ASN 47 HA 0.04 0.04 0.33 -0.75 4.76 4.42 1kaqA1 ASN 47 HB2 0.02 0.03 0.24 -0.04 2.88 3.13 1kaqA1 ASN 47 HB3 0.01 0.04 -0.94 -0.04 2.79 1.86 1kaqA1 ASN 47 HD21 0.02 0.00 -0.16 -0.04 7.03 6.85 1kaqA1 ASN 47 HD22 0.00 -0.10 -0.27 -0.04 7.74 7.34 1kaqA1 GLU 48 H 0.07 -0.24 0.03 -0.55 8.60 7.91 1kaqA1 GLU 48 HA 0.04 0.17 0.63 -0.75 4.29 4.38 1kaqA1 GLU 48 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.05 1kaqA1 GLU 48 HB3 0.08 0.01 -0.07 -0.04 1.99 1.97 1kaqA1 GLU 48 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1kaqA1 GLU 48 HG3 0.02 0.06 0.07 -0.04 2.34 2.45 1kaqA1 ASP 49 H 0.04 0.18 0.03 -0.55 8.40 8.11 1kaqA1 ASP 49 HA -0.08 0.16 0.55 -0.75 4.63 4.50 1kaqA1 ASP 49 HB2 0.00 0.02 0.08 -0.04 2.71 2.78 1kaqA1 ASP 49 HB3 -0.01 -0.00 0.24 -0.04 2.70 2.89 1kaqA1 TYR 50 H 0.08 0.33 -0.15 -0.55 8.29 8.00 1kaqA1 TYR 50 HA 0.02 0.03 0.32 -0.75 4.56 4.18 1kaqA1 TYR 50 HB2 -0.03 0.01 0.16 -0.04 3.06 3.16 1kaqA1 TYR 50 HB3 -0.05 -0.04 0.07 -0.04 2.98 2.91 1kaqA1 TYR 50 HD2 -0.04 0.11 0.15 -0.04 7.15 7.32 1kaqA1 TYR 50 HE2 -0.04 0.04 0.09 -0.04 6.85 6.90 1kaqA1 THR 51 H -0.01 0.27 0.25 -0.55 8.28 8.24 1kaqA1 THR 51 HA -0.11 0.00 0.41 -0.75 4.39 3.94 1kaqA1 THR 51 HB -0.05 -0.06 0.03 -0.04 4.32 4.20 1kaqA1 THR 51 HG23 0.05 0.02 0.07 -0.04 1.22 1.31 1kaqA1 ASP 52 H -0.16 0.13 0.13 -0.55 8.40 7.94 1kaqA1 ASP 52 HA -0.11 0.15 0.25 -0.75 4.63 4.17 1kaqA1 ASP 52 HB2 -0.36 -0.08 0.12 -0.04 2.71 2.34 1kaqA1 ASP 52 HB3 -0.13 0.03 0.22 -0.04 2.70 2.78 1kaqA1 SER 53 H 0.02 0.41 -0.07 -0.55 8.46 8.27 1kaqA1 SER 53 HA 0.07 0.12 0.50 -0.75 4.49 4.43 1kaqA1 SER 53 HB2 0.09 0.23 0.08 -0.04 3.95 4.30 1kaqA1 SER 53 HB3 0.07 0.33 0.53 -0.04 3.93 4.81 1kaqA1 PHE 54 H 0.16 0.51 -0.22 -0.55 8.34 8.23 1kaqA1 PHE 54 HA 0.05 0.10 0.44 -0.75 4.62 4.46 1kaqA1 PHE 54 HB2 0.03 0.09 0.13 -0.04 3.15 3.37 1kaqA1 PHE 54 HB3 0.04 -0.05 0.06 -0.04 3.06 3.07 1kaqA1 PHE 54 HD2 0.23 0.00 -0.00 -0.04 7.28 7.47 1kaqA1 PHE 54 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 1kaqA1 PHE 54 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 1kaqA1 HIS 55 H 0.03 0.07 -0.30 -0.55 8.41 7.68 1kaqA1 HIS 55 HA -0.30 0.14 0.46 -0.75 4.63 4.18 1kaqA1 HIS 55 HB2 -0.01 -0.05 -0.03 -0.04 3.26 3.13 1kaqA1 HIS 55 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 1kaqA1 HIS 55 HD2 0.17 -0.09 -0.25 -0.04 6.97 6.76 1kaqA1 HIS 55 HE1 0.06 0.11 0.03 -0.04 7.75 7.90 1kaqA1 ARG 56 H 0.03 0.05 -0.41 -0.55 8.46 7.58 1kaqA1 ARG 56 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1kaqA1 ARG 56 HB2 0.06 0.05 0.21 -0.04 1.90 2.18 1kaqA1 ARG 56 HB3 0.09 0.11 0.03 -0.04 1.80 1.99 1kaqA1 ARG 56 HG2 0.12 0.16 -0.05 -0.04 1.67 1.86 1kaqA1 ARG 56 HG3 0.09 -0.22 -0.04 -0.04 1.67 1.46 1kaqA1 ARG 56 HD2 0.12 -0.07 -0.06 -0.04 3.22 3.18 1kaqA1 ARG 56 HD3 0.09 -0.08 0.15 -0.04 3.22 3.34 1kaqA1 VAL 57 H -0.01 0.73 0.03 -0.55 8.24 8.44 1kaqA1 VAL 57 HA -0.03 0.04 0.38 -0.75 4.13 3.76 1kaqA1 VAL 57 HB -0.01 0.08 0.09 -0.04 2.12 2.25 1kaqA1 VAL 57 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1kaqA1 VAL 57 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 1kaqA1 GLU 58 H -0.26 0.33 -0.44 -0.55 8.60 7.68 1kaqA1 GLU 58 HA -0.20 0.06 0.48 -0.75 4.29 3.87 1kaqA1 GLU 58 HB2 -0.57 0.02 0.20 -0.04 2.09 1.70 1kaqA1 GLU 58 HB3 -0.42 -0.04 -0.03 -0.04 1.99 1.46 1kaqA1 GLU 58 HG2 -0.93 0.18 0.04 -0.04 2.34 1.60 1kaqA1 GLU 58 HG3 -0.33 -0.03 -0.01 -0.04 2.34 1.93 1kaqA1 MET 59 H -0.42 0.79 0.05 -0.55 8.47 8.33 1kaqA1 MET 59 HA -0.32 -0.04 0.38 -0.75 4.52 3.79 1kaqA1 MET 59 HB2 -0.13 0.13 0.26 -0.04 2.15 2.37 1kaqA1 MET 59 HB3 -0.08 -0.07 0.13 -0.04 2.03 1.96 1kaqA1 MET 59 HG2 -0.54 -0.08 0.08 -0.04 2.63 2.05 1kaqA1 MET 59 HG3 -0.51 0.27 0.14 -0.04 2.56 2.43 1kaqA1 MET 59 HE3 0.12 0.00 -0.07 -0.04 2.10 2.12 1kaqA1 LEU 60 H -0.15 0.63 -0.39 -0.55 8.37 7.91 1kaqA1 LEU 60 HA -0.20 -0.06 0.31 -0.75 4.35 3.65 1kaqA1 LEU 60 HB2 -0.12 0.31 0.13 -0.04 1.64 1.93 1kaqA1 LEU 60 HB3 -0.15 0.04 -0.05 -0.04 1.64 1.43 1kaqA1 LEU 60 HG -0.50 -0.02 -0.08 -0.04 1.64 1.00 1kaqA1 LEU 60 HD13 -0.24 -0.01 -0.16 -0.04 0.93 0.48 1kaqA1 LEU 60 HD23 -0.51 -0.03 -0.05 -0.04 0.89 0.25 1kaqA1 LYS 61 H -0.13 0.57 -0.15 -0.55 8.42 8.15 1kaqA1 LYS 61 HA -0.11 0.01 0.37 -0.75 4.32 3.83 1kaqA1 LYS 61 HB2 -0.09 0.18 0.25 -0.04 1.87 2.17 1kaqA1 LYS 61 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 1kaqA1 LYS 61 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 1kaqA1 LYS 61 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.34 1kaqA1 LYS 61 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 1kaqA1 LYS 61 HD3 -0.05 0.09 -0.01 -0.04 1.68 1.67 1kaqA1 LYS 61 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1kaqA1 LYS 61 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1kaqA1 LEU 62 H -0.11 0.46 -0.32 -0.55 8.37 7.86 1kaqA1 LEU 62 HA -0.04 0.06 0.50 -0.75 4.35 4.12 1kaqA1 LEU 62 HB2 -0.06 0.15 0.09 -0.04 1.64 1.77 1kaqA1 LEU 62 HB3 -0.01 -0.17 -0.08 -0.04 1.64 1.35 1kaqA1 LEU 62 HG -0.04 0.11 -0.02 -0.04 1.64 1.65 1kaqA1 LEU 62 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1kaqA1 LEU 62 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1kaqA1 ALA 63 H -0.09 0.57 -0.08 -0.55 8.40 8.25 1kaqA1 ALA 63 HA -0.01 -0.06 0.41 -0.75 4.34 3.92 1kaqA1 ALA 63 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 1kaqA1 ILE 64 H -0.12 0.32 -0.49 -0.55 8.25 7.41 1kaqA1 ILE 64 HA -0.03 0.23 1.17 -0.75 4.18 4.79 1kaqA1 ILE 64 HB -0.16 0.01 0.04 -0.04 1.89 1.74 1kaqA1 ILE 64 HG12 -0.22 0.26 -0.04 -0.04 1.49 1.46 1kaqA1 ILE 64 HG13 -0.13 0.09 -0.31 -0.04 1.21 0.82 1kaqA1 ILE 64 HG23 -0.73 -0.00 -0.22 -0.04 0.93 -0.06 1kaqA1 ILE 64 HD13 -0.27 -0.03 -0.27 -0.04 0.88 0.27 1kaqA1 GLN 65 H -0.06 0.27 -0.13 -0.55 8.47 8.00 1kaqA1 GLN 65 HA -0.05 0.11 0.37 -0.75 4.36 4.03 1kaqA1 GLN 65 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 1kaqA1 GLN 65 HB3 -0.04 0.13 0.17 -0.04 2.02 2.24 1kaqA1 GLN 65 HG2 -0.03 0.26 0.18 -0.04 2.40 2.77 1kaqA1 GLN 65 HG3 -0.03 -0.10 0.05 -0.04 2.39 2.27 1kaqA1 GLN 65 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1kaqA1 GLN 65 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1kaqA1 SER 66 H -0.05 0.08 -0.17 -0.55 8.46 7.79 1kaqA1 SER 66 HA -0.05 0.07 0.24 -0.75 4.49 3.99 1kaqA1 SER 66 HB2 -0.05 0.00 0.08 -0.04 3.95 3.94 1kaqA1 SER 66 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 1kaqA1 ASN 67 H -0.13 0.42 -0.75 -0.55 8.53 7.52 1kaqA1 ASN 67 HA -0.21 0.21 1.07 -0.75 4.76 5.08 1kaqA1 ASN 67 HB2 -0.48 -0.05 -0.08 -0.04 2.88 2.22 1kaqA1 ASN 67 HB3 -0.74 0.04 0.13 -0.04 2.79 2.17 1kaqA1 ASN 67 HD21 -0.68 0.03 -0.04 -0.04 7.03 6.30 1kaqA1 ASN 67 HD22 -1.16 -0.02 -0.03 -0.04 7.74 6.49 1kaqA1 PRO 68 HA -0.03 0.10 0.41 -0.51 4.44 4.41 1kaqA1 PRO 68 HB2 -0.03 0.02 0.03 -0.04 2.28 2.27 1kaqA1 PRO 68 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1kaqA1 PRO 68 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 1kaqA1 PRO 68 HG3 -0.04 0.05 0.09 -0.04 2.03 2.08 1kaqA1 PRO 68 HD2 -0.13 0.03 0.22 -0.04 3.68 3.75 1kaqA1 PRO 68 HD3 -0.11 0.36 0.32 -0.04 3.65 4.17 1kaqA1 SER 69 H -0.10 0.02 -0.27 -0.55 8.46 7.57 1kaqA1 SER 69 HA 0.11 0.19 0.63 -0.75 4.49 4.66 1kaqA1 SER 69 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.87 1kaqA1 SER 69 HB3 0.15 0.01 0.15 -0.04 3.93 4.20 1kaqA1 PHE 70 H 0.07 0.60 -0.29 -0.55 8.34 8.17 1kaqA1 PHE 70 HA 0.12 0.13 0.94 -0.75 4.62 5.06 1kaqA1 PHE 70 HB2 -0.16 0.25 0.18 -0.04 3.15 3.37 1kaqA1 PHE 70 HB3 -0.42 -0.09 -0.03 -0.04 3.06 2.47 1kaqA1 PHE 70 HD2 -0.11 0.06 -0.36 -0.04 7.28 6.84 1kaqA1 PHE 70 HE2 0.10 0.00 -0.12 -0.04 7.38 7.32 1kaqA1 PHE 70 HZ 0.12 0.00 -0.03 -0.04 7.32 7.38 1kaqA1 LYS 71 H 0.28 0.49 0.30 -0.55 8.42 8.93 1kaqA1 LYS 71 HA -0.01 0.12 0.87 -0.75 4.32 4.55 1kaqA1 LYS 71 HB2 -0.07 -0.02 0.01 -0.04 1.87 1.75 1kaqA1 LYS 71 HB3 -0.18 0.00 0.04 -0.04 1.79 1.61 1kaqA1 LYS 71 HG2 0.06 0.29 -0.42 -0.04 1.46 1.36 1kaqA1 LYS 71 HG3 0.20 0.03 -0.42 -0.04 1.46 1.23 1kaqA1 LYS 71 HD2 0.09 -0.05 -0.10 -0.04 1.69 1.60 1kaqA1 LYS 71 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 1kaqA1 LYS 71 HE2 0.10 0.06 -0.05 -0.04 2.99 3.06 1kaqA1 LYS 71 HE3 0.05 -0.09 -0.03 -0.04 2.99 2.88 1kaqA1 LEU 72 H -0.08 0.13 0.13 -0.55 8.37 8.01 1kaqA1 LEU 72 HA -0.01 0.16 0.51 -0.75 4.35 4.27 1kaqA1 LEU 72 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 1kaqA1 LEU 72 HB3 -0.07 -0.04 -0.07 -0.04 1.64 1.42 1kaqA1 LEU 72 HG -0.07 0.01 -0.03 -0.04 1.64 1.51 1kaqA1 LEU 72 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1kaqA1 LEU 72 HD23 -0.01 0.04 0.02 -0.04 0.89 0.90 1kaqA1 GLU 73 H 0.00 0.44 0.13 -0.55 8.60 8.63 1kaqA1 GLU 73 HA -0.15 0.08 0.53 -0.75 4.29 4.00 1kaqA1 GLU 73 HB2 -0.24 0.18 -0.19 -0.04 2.09 1.79 1kaqA1 GLU 73 HB3 0.08 0.00 -0.23 -0.04 1.99 1.80 1kaqA1 GLU 73 HG2 0.16 0.07 -0.10 -0.04 2.34 2.43 1kaqA1 GLU 73 HG3 0.07 -0.17 -0.19 -0.04 2.34 2.01 1kaqA1 LEU 74 H -0.03 0.24 0.04 -0.55 8.37 8.07 1kaqA1 LEU 74 HA 0.02 0.26 0.92 -0.75 4.35 4.80 1kaqA1 LEU 74 HB2 0.00 0.06 0.02 -0.04 1.64 1.69 1kaqA1 LEU 74 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 1kaqA1 LEU 74 HG -0.02 -0.05 -0.14 -0.04 1.64 1.39 1kaqA1 LEU 74 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1kaqA1 LEU 74 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 1kaqA1 VAL 75 H 0.03 0.13 -0.29 -0.55 8.24 7.55 1kaqA1 VAL 75 HA 0.03 0.11 0.25 -0.75 4.13 3.78 1kaqA1 VAL 75 HB 0.09 0.04 0.03 -0.04 2.12 2.24 1kaqA1 VAL 75 HG13 0.11 0.01 -0.17 -0.04 0.97 0.87 1kaqA1 VAL 75 HG23 0.08 0.02 -0.11 -0.04 0.95 0.91 1kaqA1 GLU 76 H 0.04 0.13 -0.43 -0.55 8.60 7.80 1kaqA1 GLU 76 HA 0.02 0.19 0.59 -0.75 4.29 4.34 1kaqA1 GLU 76 HB2 0.03 0.17 -0.06 -0.04 2.09 2.19 1kaqA1 GLU 76 HB3 -0.00 -0.12 -0.02 -0.04 1.99 1.81 1kaqA1 GLU 76 HG2 0.03 0.03 -0.09 -0.04 2.34 2.26 1kaqA1 GLU 76 HG3 0.06 -0.03 -0.16 -0.04 2.34 2.17 1kaqA1 MET 77 H 0.02 0.32 -0.22 -0.55 8.47 8.04 1kaqA1 MET 77 HA 0.01 0.01 0.44 -0.75 4.52 4.24 1kaqA1 MET 77 HB2 0.02 0.17 0.14 -0.04 2.15 2.44 1kaqA1 MET 77 HB3 0.03 -0.06 0.14 -0.04 2.03 2.10 1kaqA1 MET 77 HG2 0.03 0.04 -0.08 -0.04 2.63 2.58 1kaqA1 MET 77 HG3 0.04 -0.05 0.05 -0.04 2.56 2.56 1kaqA1 MET 77 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1kaqA1 GLU 78 H 0.02 0.13 -1.14 -0.55 8.60 7.07 1kaqA1 GLU 78 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1kaqA1 GLU 78 HB2 0.02 0.19 0.14 -0.04 2.09 2.40 1kaqA1 GLU 78 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1kaqA1 GLU 78 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 1kaqA1 GLU 78 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 1kaqA1 ARG 79 H 0.01 0.14 -1.17 -0.55 8.46 6.88 1kaqA1 ARG 79 HA 0.00 -0.11 0.33 -0.75 4.34 3.81 1kaqA1 ARG 79 HB2 0.00 0.33 0.08 -0.04 1.90 2.27 1kaqA1 ARG 79 HB3 0.00 0.01 0.17 -0.04 1.80 1.95 1kaqA1 ARG 79 HG2 0.00 -0.01 0.01 -0.04 1.67 1.62 1kaqA1 ARG 79 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1kaqA1 ARG 79 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1kaqA1 ARG 79 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1kaqA1 GLU 80 H -0.00 0.03 0.10 -0.55 8.60 8.17 1kaqA1 GLU 80 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 1kaqA1 GLU 80 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.03 1kaqA1 GLU 80 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1kaqA1 GLU 80 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 1kaqA1 GLU 80 HG3 -0.00 -0.06 0.14 -0.04 2.34 2.38 1kaqA1 GLY 81 H -0.04 -0.00 0.06 -0.55 8.43 7.91 1kaqA1 GLY 81 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1kaqA1 GLY 81 HA3 -0.06 0.23 0.77 -0.51 4.01 4.44 1kaqA1 PRO 82 HA -0.28 0.07 0.43 -0.51 4.44 4.16 1kaqA1 PRO 82 HB2 -0.83 -0.03 0.11 -0.04 2.28 1.49 1kaqA1 PRO 82 HB3 -0.47 0.05 0.01 -0.04 2.02 1.57 1kaqA1 PRO 82 HG2 -0.16 0.05 0.08 -0.04 2.03 1.96 1kaqA1 PRO 82 HG3 -0.17 0.05 0.04 -0.04 2.03 1.91 1kaqA1 PRO 82 HD2 -0.15 0.12 0.21 -0.04 3.68 3.83 1kaqA1 PRO 82 HD3 -0.10 0.07 0.18 -0.04 3.65 3.76 1kaqA1 SER 83 H -0.25 0.44 0.25 -0.55 8.46 8.36 1kaqA1 SER 83 HA -0.14 0.19 0.48 -0.75 4.49 4.26 1kaqA1 SER 83 HB2 -0.13 -0.03 0.23 -0.04 3.95 3.98 1kaqA1 SER 83 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 1kaqA1 TYR 84 H -0.09 0.44 0.28 -0.55 8.29 8.36 1kaqA1 TYR 84 HA -0.05 0.05 0.65 -0.75 4.56 4.45 1kaqA1 TYR 84 HB2 0.15 0.05 0.21 -0.04 3.06 3.44 1kaqA1 TYR 84 HB3 0.33 -0.07 0.04 -0.04 2.98 3.24 1kaqA1 TYR 84 HD2 -0.08 -0.01 0.02 -0.04 7.15 7.03 1kaqA1 TYR 84 HE2 -0.22 0.02 -0.02 -0.04 6.85 6.59 1kaqA1 THR 85 H 0.04 0.21 0.21 -0.55 8.28 8.19 1kaqA1 THR 85 HA 0.06 0.03 0.26 -0.75 4.39 3.98 1kaqA1 THR 85 HB 0.16 0.04 0.06 -0.04 4.32 4.54 1kaqA1 THR 85 HG23 -0.33 0.02 -0.07 -0.04 1.22 0.79 1kaqA1 PHE 86 H 0.30 0.13 -0.25 -0.55 8.34 7.97 1kaqA1 PHE 86 HA 0.04 0.07 0.30 -0.75 4.62 4.27 1kaqA1 PHE 86 HB2 -0.03 0.07 0.08 -0.04 3.15 3.23 1kaqA1 PHE 86 HB3 0.02 -0.06 0.01 -0.04 3.06 3.00 1kaqA1 PHE 86 HD2 0.02 -0.04 -0.16 -0.04 7.28 7.06 1kaqA1 PHE 86 HE2 -0.00 0.05 -0.11 -0.04 7.38 7.28 1kaqA1 PHE 86 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 1kaqA1 ASP 87 H 0.27 0.16 -0.20 -0.55 8.40 8.08 1kaqA1 ASP 87 HA -0.14 0.06 0.47 -0.75 4.63 4.27 1kaqA1 ASP 87 HB2 0.19 0.10 0.20 -0.04 2.71 3.16 1kaqA1 ASP 87 HB3 0.09 0.05 -0.01 -0.04 2.70 2.78 1kaqA1 THR 88 H 0.04 0.36 -0.14 -0.55 8.28 7.99 1kaqA1 THR 88 HA 0.02 0.08 0.33 -0.75 4.39 4.06 1kaqA1 THR 88 HB 0.06 -0.03 0.04 -0.04 4.32 4.35 1kaqA1 THR 88 HG23 0.10 -0.00 -0.25 -0.04 1.22 1.02 1kaqA1 VAL 89 H -0.01 0.61 0.04 -0.55 8.24 8.33 1kaqA1 VAL 89 HA 0.04 -0.04 0.27 -0.75 4.13 3.64 1kaqA1 VAL 89 HB -0.09 0.06 0.03 -0.04 2.12 2.09 1kaqA1 VAL 89 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.69 1kaqA1 VAL 89 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.84 1kaqA1 SER 90 H -0.29 0.40 -0.49 -0.55 8.46 7.54 1kaqA1 SER 90 HA -0.17 0.01 0.33 -0.75 4.49 3.90 1kaqA1 SER 90 HB2 -0.26 0.17 0.21 -0.04 3.95 4.03 1kaqA1 SER 90 HB3 -0.20 -0.07 0.02 -0.04 3.93 3.64 1kaqA1 LEU 91 H -0.07 0.46 -0.03 -0.55 8.37 8.19 1kaqA1 LEU 91 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 1kaqA1 LEU 91 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 1kaqA1 LEU 91 HB3 0.02 0.10 0.21 -0.04 1.64 1.93 1kaqA1 LEU 91 HG 0.05 -0.04 -0.23 -0.04 1.64 1.38 1kaqA1 LEU 91 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1kaqA1 LEU 91 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1kaqA1 LEU 92 H 0.06 0.63 -0.10 -0.55 8.37 8.42 1kaqA1 LEU 92 HA 0.23 -0.08 0.36 -0.75 4.35 4.11 1kaqA1 LEU 92 HB2 0.11 0.08 0.07 -0.04 1.64 1.86 1kaqA1 LEU 92 HB3 0.23 0.00 -0.06 -0.04 1.64 1.78 1kaqA1 LEU 92 HG 0.14 0.06 -0.11 -0.04 1.64 1.69 1kaqA1 LEU 92 HD13 0.19 -0.03 -0.15 -0.04 0.93 0.90 1kaqA1 LEU 92 HD23 0.34 -0.02 -0.05 -0.04 0.89 1.11 1kaqA1 LYS 93 H 0.04 0.73 -0.09 -0.55 8.42 8.54 1kaqA1 LYS 93 HA 0.07 0.06 0.27 -0.75 4.32 3.97 1kaqA1 LYS 93 HB2 -0.01 0.14 0.11 -0.04 1.87 2.07 1kaqA1 LYS 93 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 1kaqA1 LYS 93 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.44 1kaqA1 LYS 93 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1kaqA1 LYS 93 HD2 -0.04 -0.03 -0.13 -0.04 1.69 1.45 1kaqA1 LYS 93 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.50 1kaqA1 LYS 93 HE2 -0.02 -0.00 0.11 -0.04 2.99 3.03 1kaqA1 LYS 93 HE3 -0.02 -0.04 0.06 -0.04 2.99 2.95 1kaqA1 GLN 94 H 0.04 0.43 -0.83 -0.55 8.47 7.56 1kaqA1 GLN 94 HA 0.00 0.08 0.70 -0.75 4.36 4.39 1kaqA1 GLN 94 HB2 -0.00 0.09 0.10 -0.04 2.15 2.29 1kaqA1 GLN 94 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1kaqA1 GLN 94 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1kaqA1 GLN 94 HG3 -0.00 -0.00 0.02 -0.04 2.39 2.37 1kaqA1 GLN 94 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1kaqA1 GLN 94 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.64 1kaqA1 ARG 95 H -0.01 0.32 0.17 -0.55 8.46 8.38 1kaqA1 ARG 95 HA -0.18 -0.01 0.45 -0.75 4.34 3.85 1kaqA1 ARG 95 HB2 -0.17 0.04 0.16 -0.04 1.90 1.88 1kaqA1 ARG 95 HB3 -0.97 -0.04 -0.03 -0.04 1.80 0.71 1kaqA1 ARG 95 HG2 -0.17 -0.02 0.06 -0.04 1.67 1.49 1kaqA1 ARG 95 HG3 -0.08 0.02 0.04 -0.04 1.67 1.61 1kaqA1 ARG 95 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1kaqA1 ARG 95 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.99 1kaqA1 TYR 96 H 0.15 0.59 -0.28 -0.55 8.29 8.21 1kaqA1 TYR 96 HA 0.07 0.18 1.01 -0.75 4.56 5.06 1kaqA1 TYR 96 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 1kaqA1 TYR 96 HB3 0.12 -0.06 0.06 -0.04 2.98 3.05 1kaqA1 TYR 96 HD2 0.19 0.09 -0.03 -0.04 7.15 7.37 1kaqA1 TYR 96 HE2 0.13 -0.05 -0.05 -0.04 6.85 6.84 1kaqA1 PRO 97 HA 0.04 0.23 0.61 -0.51 4.44 4.82 1kaqA1 PRO 97 HB2 0.02 -0.08 0.02 -0.04 2.28 2.20 1kaqA1 PRO 97 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 1kaqA1 PRO 97 HG2 0.00 -0.08 0.08 -0.04 2.03 1.99 1kaqA1 PRO 97 HG3 0.01 0.20 0.08 -0.04 2.03 2.28 1kaqA1 PRO 97 HD2 0.02 -0.02 0.05 -0.04 3.68 3.69 1kaqA1 PRO 97 HD3 -0.01 0.21 -1.04 -0.04 3.65 2.76 1kaqA1 ASN 98 H 0.09 0.05 -0.21 -0.55 8.53 7.91 1kaqA1 ASN 98 HA 0.03 0.23 0.91 -0.75 4.76 5.17 1kaqA1 ASN 98 HB2 0.06 -0.03 0.03 -0.04 2.88 2.90 1kaqA1 ASN 98 HB3 0.04 -0.00 0.10 -0.04 2.79 2.90 1kaqA1 ASN 98 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1kaqA1 ASN 98 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1kaqA1 ASP 99 H 0.09 0.13 -0.28 -0.55 8.40 7.79 1kaqA1 ASP 99 HA 0.02 0.26 0.82 -0.75 4.63 4.98 1kaqA1 ASP 99 HB2 0.05 0.00 0.00 -0.04 2.71 2.72 1kaqA1 ASP 99 HB3 -0.06 0.21 0.07 -0.04 2.70 2.88 1kaqA1 GLN 100 H -0.02 0.33 -0.05 -0.55 8.47 8.19 1kaqA1 GLN 100 HA -0.09 0.12 0.71 -0.75 4.36 4.35 1kaqA1 GLN 100 HB2 0.03 0.03 -0.00 -0.04 2.15 2.17 1kaqA1 GLN 100 HB3 0.15 -0.11 0.10 -0.04 2.02 2.12 1kaqA1 GLN 100 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.30 1kaqA1 GLN 100 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.35 1kaqA1 GLN 100 HE21 0.16 -0.01 -0.02 -0.04 6.97 7.06 1kaqA1 GLN 100 HE22 0.53 0.01 -0.06 -0.04 7.69 8.14 1kaqA1 LEU 101 H -0.25 0.22 0.21 -0.55 8.37 8.00 1kaqA1 LEU 101 HA -0.19 0.38 1.30 -0.75 4.35 5.09 1kaqA1 LEU 101 HB2 -0.17 0.01 0.08 -0.04 1.64 1.52 1kaqA1 LEU 101 HB3 -0.17 -0.09 -0.02 -0.04 1.64 1.31 1kaqA1 LEU 101 HG -0.11 0.20 -0.20 -0.04 1.64 1.49 1kaqA1 LEU 101 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1kaqA1 LEU 101 HD23 -0.39 0.01 -0.28 -0.04 0.89 0.20 1kaqA1 PHE 102 H -0.01 0.61 0.49 -0.55 8.34 8.88 1kaqA1 PHE 102 HA -0.09 0.20 0.98 -0.75 4.62 4.96 1kaqA1 PHE 102 HB2 -0.15 -0.05 0.03 -0.04 3.15 2.94 1kaqA1 PHE 102 HB3 -0.11 0.02 -0.02 -0.04 3.06 2.92 1kaqA1 PHE 102 HD2 -0.10 0.09 -0.19 -0.04 7.28 7.04 1kaqA1 PHE 102 HE2 -0.06 -0.04 -0.14 -0.04 7.38 7.10 1kaqA1 PHE 102 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.13 1kaqA1 PHE 103 H -0.04 0.66 0.34 -0.55 8.34 8.75 1kaqA1 PHE 103 HA -0.15 0.22 1.03 -0.75 4.62 4.96 1kaqA1 PHE 103 HB2 -0.46 0.01 -0.02 -0.04 3.15 2.63 1kaqA1 PHE 103 HB3 -1.17 -0.03 -0.01 -0.04 3.06 1.80 1kaqA1 PHE 103 HD2 -0.24 -0.00 -0.16 -0.04 7.28 6.83 1kaqA1 PHE 103 HE2 0.11 -0.03 -0.04 -0.04 7.38 7.38 1kaqA1 PHE 103 HZ 0.04 -0.07 0.01 -0.04 7.32 7.25 1kaqA1 ILE 104 H -0.69 0.50 0.37 -0.55 8.25 7.89 1kaqA1 ILE 104 HA -0.01 0.27 1.28 -0.75 4.18 4.97 1kaqA1 ILE 104 HB -0.16 -0.04 0.05 -0.04 1.89 1.70 1kaqA1 ILE 104 HG12 -0.12 0.07 -0.27 -0.04 1.49 1.13 1kaqA1 ILE 104 HG13 -0.17 -0.04 -0.61 -0.04 1.21 0.36 1kaqA1 ILE 104 HG23 -0.16 -0.01 -0.22 -0.04 0.93 0.50 1kaqA1 ILE 104 HD13 -0.26 -0.00 -0.23 -0.04 0.88 0.35 1kaqA1 ILE 105 H 0.13 0.73 0.36 -0.55 8.25 8.93 1kaqA1 ILE 105 HA 0.22 0.16 0.89 -0.75 4.18 4.70 1kaqA1 ILE 105 HB 0.21 -0.12 0.02 -0.04 1.89 1.97 1kaqA1 ILE 105 HG12 0.38 0.07 -0.13 -0.04 1.49 1.76 1kaqA1 ILE 105 HG13 0.18 -0.06 -0.16 -0.04 1.21 1.14 1kaqA1 ILE 105 HG23 0.51 0.01 -0.21 -0.04 0.93 1.19 1kaqA1 ILE 105 HD13 0.04 -0.00 -0.23 -0.04 0.88 0.65 1kaqA1 GLY 106 H 0.13 0.09 0.17 -0.55 8.43 8.28 1kaqA1 GLY 106 HA2 0.12 0.10 0.91 -0.51 4.01 4.63 1kaqA1 GLY 106 HA3 0.09 0.08 0.35 -0.51 4.01 4.01 1kaqA1 ALA 107 H 0.10 -0.01 0.22 -0.55 8.40 8.16 1kaqA1 ALA 107 HA 0.13 0.13 0.27 -0.75 4.34 4.13 1kaqA1 ALA 107 HB3 0.17 -0.00 0.05 -0.04 1.41 1.59 1kaqA1 ASP 108 H -0.17 0.04 -0.21 -0.55 8.40 7.51 1kaqA1 ASP 108 HA -0.53 0.09 0.31 -0.75 4.63 3.75 1kaqA1 ASP 108 HB2 -0.74 0.01 0.07 -0.04 2.71 2.01 1kaqA1 ASP 108 HB3 -0.20 -0.16 0.08 -0.04 2.70 2.37 1kaqA1 MET 109 H 0.01 0.05 -0.03 -0.55 8.47 7.95 1kaqA1 MET 109 HA 0.22 0.06 0.41 -0.75 4.52 4.46 1kaqA1 MET 109 HB2 0.19 -0.04 0.12 -0.04 2.15 2.38 1kaqA1 MET 109 HB3 0.38 0.08 -0.04 -0.04 2.03 2.41 1kaqA1 MET 109 HG2 0.06 -0.10 0.07 -0.04 2.63 2.62 1kaqA1 MET 109 HG3 0.23 0.05 0.06 -0.04 2.56 2.86 1kaqA1 MET 109 HE3 -0.21 -0.01 -0.04 -0.04 2.10 1.79 1kaqA1 ILE 110 H 0.08 0.46 -0.27 -0.55 8.25 7.98 1kaqA1 ILE 110 HA -0.04 0.02 0.32 -0.75 4.18 3.72 1kaqA1 ILE 110 HB 0.12 0.12 0.10 -0.04 1.89 2.18 1kaqA1 ILE 110 HG12 0.10 -0.01 -0.19 -0.04 1.49 1.35 1kaqA1 ILE 110 HG13 0.12 0.05 -0.48 -0.04 1.21 0.86 1kaqA1 ILE 110 HG23 0.13 -0.02 -0.01 -0.04 0.93 0.99 1kaqA1 ILE 110 HD13 0.23 -0.02 -0.14 -0.04 0.88 0.90 1kaqA1 GLU 111 H 0.11 0.49 -0.22 -0.55 8.60 8.44 1kaqA1 GLU 111 HA 0.08 0.00 0.42 -0.75 4.29 4.04 1kaqA1 GLU 111 HB2 0.18 0.28 0.18 -0.04 2.09 2.69 1kaqA1 GLU 111 HB3 0.13 -0.03 0.03 -0.04 1.99 2.07 1kaqA1 GLU 111 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1kaqA1 GLU 111 HG3 0.05 -0.01 0.04 -0.04 2.34 2.39 1kaqA1 TYR 112 H 0.24 0.30 -0.38 -0.55 8.29 7.91 1kaqA1 TYR 112 HA 0.12 0.04 0.61 -0.75 4.56 4.57 1kaqA1 TYR 112 HB2 0.18 -0.08 0.11 -0.04 3.06 3.22 1kaqA1 TYR 112 HB3 0.40 0.02 0.08 -0.04 2.98 3.44 1kaqA1 TYR 112 HD2 0.28 0.08 0.07 -0.04 7.15 7.53 1kaqA1 TYR 112 HE2 0.10 -0.06 -0.02 -0.04 6.85 6.83 1kaqA1 LEU 113 H -0.04 0.34 -0.28 -0.55 8.37 7.84 1kaqA1 LEU 113 HA -0.62 -0.06 0.21 -0.75 4.35 3.12 1kaqA1 LEU 113 HB2 -0.27 0.18 0.12 -0.04 1.64 1.63 1kaqA1 LEU 113 HB3 -0.97 -0.05 -0.09 -0.04 1.64 0.49 1kaqA1 LEU 113 HG -1.15 -0.05 -0.04 -0.04 1.64 0.36 1kaqA1 LEU 113 HD13 -0.85 0.00 -0.11 -0.04 0.93 -0.07 1kaqA1 LEU 113 HD23 -0.44 0.00 -0.03 -0.04 0.89 0.38 1kaqA1 PRO 114 HA 0.00 -0.01 0.40 -0.51 4.44 4.32 1kaqA1 PRO 114 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.23 1kaqA1 PRO 114 HB3 0.09 -0.01 0.06 -0.04 2.02 2.12 1kaqA1 PRO 114 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1kaqA1 PRO 114 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 1kaqA1 PRO 114 HD2 0.01 0.13 -0.29 -0.04 3.68 3.49 1kaqA1 PRO 114 HD3 0.18 0.04 -0.01 -0.04 3.65 3.82 1kaqA1 LYS 115 H -0.14 0.18 -0.09 -0.55 8.42 7.81 1kaqA1 LYS 115 HA -0.00 -0.02 0.54 -0.75 4.32 4.08 1kaqA1 LYS 115 HB2 -0.96 0.03 0.23 -0.04 1.87 1.13 1kaqA1 LYS 115 HB3 -0.15 -0.05 0.08 -0.04 1.79 1.63 1kaqA1 LYS 115 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.30 1kaqA1 LYS 115 HG3 -0.25 0.01 0.08 -0.04 1.46 1.25 1kaqA1 LYS 115 HD2 -0.16 -0.00 0.02 -0.04 1.69 1.51 1kaqA1 LYS 115 HD3 -0.56 -0.00 0.05 -0.04 1.68 1.12 1kaqA1 LYS 115 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.89 1kaqA1 LYS 115 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1kaqA1 TRP 116 H 0.18 0.17 0.02 -0.55 7.97 7.78 1kaqA1 TRP 116 HA 0.12 -0.10 0.41 -0.75 4.62 4.30 1kaqA1 TRP 116 HB2 0.05 0.47 -0.36 -0.04 3.23 3.35 1kaqA1 TRP 116 HB3 -0.09 0.14 -0.05 -0.04 3.23 3.19 1kaqA1 TRP 116 HD1 -0.05 -0.02 -0.36 -0.04 7.22 6.74 1kaqA1 TRP 116 HE1 -0.02 -0.06 -0.08 -0.04 10.20 10.00 1kaqA1 TRP 116 HE3 0.20 0.26 -0.19 -0.04 7.59 7.82 1kaqA1 TRP 116 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.34 1kaqA1 TRP 116 HZ3 -0.05 -0.10 -0.03 -0.04 7.13 6.91 1kaqA1 TRP 116 HH2 0.09 -0.04 -0.05 -0.04 7.19 7.14 1kaqA1 TYR 117 H 0.05 0.10 0.09 -0.55 8.29 7.98 1kaqA1 TYR 117 HA -0.09 0.02 0.45 -0.75 4.56 4.18 1kaqA1 TYR 117 HB2 -0.51 0.05 0.13 -0.04 3.06 2.69 1kaqA1 TYR 117 HB3 -0.42 -0.10 0.17 -0.04 2.98 2.59 1kaqA1 TYR 117 HD2 -0.28 -0.07 0.02 -0.04 7.15 6.77 1kaqA1 TYR 117 HE2 -0.07 0.03 -0.01 -0.04 6.85 6.76 1kaqA1 LYS 118 H -0.26 0.18 0.29 -0.55 8.42 8.07 1kaqA1 LYS 118 HA -0.34 0.04 0.42 -0.75 4.32 3.69 1kaqA1 LYS 118 HB2 -0.75 0.14 -0.20 -0.04 1.87 1.01 1kaqA1 LYS 118 HB3 -0.70 -0.08 0.29 -0.04 1.79 1.26 1kaqA1 LYS 118 HG2 -0.63 0.03 0.08 -0.04 1.46 0.90 1kaqA1 LYS 118 HG3 -1.49 -0.02 -0.04 -0.04 1.46 -0.13 1kaqA1 LYS 118 HD2 -1.04 -0.01 -0.05 -0.04 1.69 0.54 1kaqA1 LYS 118 HD3 -1.34 0.01 0.01 -0.04 1.68 0.32 1kaqA1 LYS 118 HE2 -0.39 0.01 0.01 -0.04 2.99 2.58 1kaqA1 LYS 118 HE3 -0.35 -0.01 -0.01 -0.04 2.99 2.59 1kaqA1 LEU 119 H -0.04 0.43 -0.03 -0.55 8.37 8.19 1kaqA1 LEU 119 HA -0.08 0.02 0.27 -0.75 4.35 3.80 1kaqA1 LEU 119 HB2 -0.20 0.20 0.07 -0.04 1.64 1.67 1kaqA1 LEU 119 HB3 -0.23 -0.01 0.06 -0.04 1.64 1.42 1kaqA1 LEU 119 HG -0.55 -0.02 -0.18 -0.04 1.64 0.86 1kaqA1 LEU 119 HD13 -0.85 -0.03 -0.00 -0.04 0.93 0.01 1kaqA1 LEU 119 HD23 -1.02 0.06 -0.11 -0.04 0.89 -0.21 1kaqA1 ASP 120 H -0.12 0.06 -0.27 -0.55 8.40 7.52 1kaqA1 ASP 120 HA -0.06 0.15 0.42 -0.75 4.63 4.39 1kaqA1 ASP 120 HB2 -0.08 -0.06 0.05 -0.04 2.71 2.58 1kaqA1 ASP 120 HB3 -0.05 0.06 0.01 -0.04 2.70 2.69 1kaqA1 GLU 121 H -0.15 0.27 -0.19 -0.55 8.60 7.97 1kaqA1 GLU 121 HA -0.03 0.15 0.59 -0.75 4.29 4.25 1kaqA1 GLU 121 HB2 -0.47 0.05 0.14 -0.04 2.09 1.77 1kaqA1 GLU 121 HB3 -0.10 0.04 0.04 -0.04 1.99 1.93 1kaqA1 GLU 121 HG2 -0.41 0.01 0.02 -0.04 2.34 1.92 1kaqA1 GLU 121 HG3 -0.16 0.05 -0.01 -0.04 2.34 2.17 1kaqA1 LEU 122 H 0.03 0.44 0.02 -0.55 8.37 8.32 1kaqA1 LEU 122 HA 0.26 0.05 0.40 -0.75 4.35 4.31 1kaqA1 LEU 122 HB2 0.27 -0.04 0.03 -0.04 1.64 1.85 1kaqA1 LEU 122 HB3 0.07 0.06 0.10 -0.04 1.64 1.83 1kaqA1 LEU 122 HG 0.26 0.09 -0.30 -0.04 1.64 1.66 1kaqA1 LEU 122 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 1kaqA1 LEU 122 HD23 0.31 -0.03 -0.13 -0.04 0.89 1.00 1kaqA1 LEU 123 H -0.03 0.57 -0.09 -0.55 8.37 8.27 1kaqA1 LEU 123 HA 0.08 0.13 0.39 -0.75 4.35 4.20 1kaqA1 LEU 123 HB2 -0.06 0.04 0.05 -0.04 1.64 1.63 1kaqA1 LEU 123 HB3 -0.04 0.01 0.04 -0.04 1.64 1.60 1kaqA1 LEU 123 HG -0.37 -0.02 0.07 -0.04 1.64 1.28 1kaqA1 LEU 123 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 1kaqA1 LEU 123 HD23 -0.37 0.01 0.04 -0.04 0.89 0.53 1kaqA1 ASN 124 H 0.03 0.16 -0.83 -0.55 8.53 7.35 1kaqA1 ASN 124 HA 0.01 0.06 0.55 -0.75 4.76 4.62 1kaqA1 ASN 124 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1kaqA1 ASN 124 HB3 0.04 0.19 0.11 -0.04 2.79 3.09 1kaqA1 ASN 124 HD21 0.00 -0.06 0.02 -0.04 7.03 6.96 1kaqA1 ASN 124 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1kaqA1 LEU 125 H 0.06 0.26 -0.09 -0.55 8.37 8.06 1kaqA1 LEU 125 HA 0.01 0.06 0.56 -0.75 4.35 4.23 1kaqA1 LEU 125 HB2 0.04 0.06 0.21 -0.04 1.64 1.91 1kaqA1 LEU 125 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.50 1kaqA1 LEU 125 HG 0.13 0.12 0.03 -0.04 1.64 1.88 1kaqA1 LEU 125 HD13 -0.11 -0.05 -0.06 -0.04 0.93 0.67 1kaqA1 LEU 125 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1kaqA1 ILE 126 H 0.04 0.45 0.09 -0.55 8.25 8.28 1kaqA1 ILE 126 HA -0.10 0.25 0.91 -0.75 4.18 4.48 1kaqA1 ILE 126 HB -0.06 -0.02 -0.22 -0.04 1.89 1.55 1kaqA1 ILE 126 HG12 -0.15 0.09 0.03 -0.04 1.49 1.42 1kaqA1 ILE 126 HG13 -0.20 0.28 -0.00 -0.04 1.21 1.25 1kaqA1 ILE 126 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1kaqA1 ILE 126 HD13 -0.02 -0.07 -0.36 -0.04 0.88 0.40 1kaqA1 GLN 127 H -0.20 0.27 0.24 -0.55 8.47 8.23 1kaqA1 GLN 127 HA 0.09 0.20 0.84 -0.75 4.36 4.73 1kaqA1 GLN 127 HB2 -0.11 0.01 0.14 -0.04 2.15 2.15 1kaqA1 GLN 127 HB3 0.10 -0.01 0.03 -0.04 2.02 2.11 1kaqA1 GLN 127 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 1kaqA1 GLN 127 HG3 -0.12 0.03 -0.04 -0.04 2.39 2.21 1kaqA1 GLN 127 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1kaqA1 GLN 127 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1kaqA1 PHE 128 H 0.27 0.23 0.22 -0.55 8.34 8.51 1kaqA1 PHE 128 HA 0.10 0.24 1.00 -0.75 4.62 5.20 1kaqA1 PHE 128 HB2 -0.08 0.14 0.17 -0.04 3.15 3.33 1kaqA1 PHE 128 HB3 -0.05 -0.05 -0.10 -0.04 3.06 2.81 1kaqA1 PHE 128 HD2 -0.06 0.04 -0.19 -0.04 7.28 7.04 1kaqA1 PHE 128 HE2 -0.21 -0.02 -0.20 -0.04 7.38 6.90 1kaqA1 PHE 128 HZ -0.33 -0.09 -0.14 -0.04 7.32 6.72 1kaqA1 ILE 129 H 0.09 0.55 0.38 -0.55 8.25 8.73 1kaqA1 ILE 129 HA -0.02 0.31 1.02 -0.75 4.18 4.73 1kaqA1 ILE 129 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 1kaqA1 ILE 129 HG12 -0.03 0.03 -0.16 -0.04 1.49 1.30 1kaqA1 ILE 129 HG13 0.11 -0.03 -0.33 -0.04 1.21 0.92 1kaqA1 ILE 129 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1kaqA1 ILE 129 HD13 -0.23 -0.00 -0.16 -0.04 0.88 0.45 1kaqA1 GLY 130 H -0.06 0.81 0.36 -0.55 8.43 9.00 1kaqA1 GLY 130 HA2 0.14 0.23 0.86 -0.51 4.01 4.73 1kaqA1 GLY 130 HA3 0.23 -0.05 0.22 -0.51 4.01 3.90 1kaqA1 VAL 131 H 0.16 -0.07 0.23 -0.55 8.24 8.01 1kaqA1 VAL 131 HA 0.12 0.42 1.12 -0.75 4.13 5.04 1kaqA1 VAL 131 HB 0.10 -0.34 0.20 -0.04 2.12 2.05 1kaqA1 VAL 131 HG13 0.08 0.06 -0.16 -0.04 0.97 0.91 1kaqA1 VAL 131 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 1kaqA1 LYS 132 H 0.12 -0.23 0.17 -0.55 8.42 7.93 1kaqA1 LYS 132 HA 0.11 -0.18 0.42 -0.75 4.32 3.92 1kaqA1 LYS 132 HB2 0.04 0.11 0.27 -0.04 1.87 2.25 1kaqA1 LYS 132 HB3 0.06 0.14 0.34 -0.04 1.79 2.29 1kaqA1 LYS 132 HG2 0.06 0.00 -0.11 -0.04 1.46 1.37 1kaqA1 LYS 132 HG3 0.09 -0.04 -0.06 -0.04 1.46 1.41 1kaqA1 LYS 132 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1kaqA1 LYS 132 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1kaqA1 LYS 132 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1kaqA1 LYS 132 HE3 0.08 -0.11 0.10 -0.04 2.99 3.02 1kaqA1 ARG 133 H 0.14 -0.05 0.22 -0.55 8.46 8.21 1kaqA1 ARG 133 HA 0.13 0.30 0.89 -0.75 4.34 4.90 1kaqA1 ARG 133 HB2 0.07 0.03 0.11 -0.04 1.90 2.07 1kaqA1 ARG 133 HB3 0.09 -0.34 0.17 -0.04 1.80 1.67 1kaqA1 ARG 133 HG2 0.34 -0.07 -0.13 -0.04 1.67 1.76 1kaqA1 ARG 133 HG3 0.22 0.31 -0.05 -0.04 1.67 2.11 1kaqA1 ARG 133 HD2 0.07 0.09 0.05 -0.04 3.22 3.39 1kaqA1 ARG 133 HD3 0.04 0.01 0.09 -0.04 3.22 3.31 1kaqA1 PRO 134 HA 0.11 0.11 0.51 -0.51 4.44 4.66 1kaqA1 PRO 134 HB2 0.10 -0.01 0.00 -0.04 2.28 2.33 1kaqA1 PRO 134 HB3 0.08 0.08 0.05 -0.04 2.02 2.19 1kaqA1 PRO 134 HG2 0.13 -0.03 -0.28 -0.04 2.03 1.81 1kaqA1 PRO 134 HG3 0.10 0.10 -0.00 -0.04 2.03 2.19 1kaqA1 PRO 134 HD2 0.13 0.16 0.09 -0.04 3.68 4.02 1kaqA1 PRO 134 HD3 0.13 0.20 0.31 -0.04 3.65 4.25 1kaqA1 GLY 135 H 0.06 0.22 0.17 -0.55 8.43 8.33 1kaqA1 GLY 135 HA2 -0.10 0.02 0.36 -0.51 4.01 3.78 1kaqA1 GLY 135 HA3 -0.13 0.14 0.75 -0.51 4.01 4.27 1kaqA1 PHE 136 H 0.28 0.32 -0.41 -0.55 8.34 7.98 1kaqA1 PHE 136 HA -0.04 0.24 0.83 -0.75 4.62 4.90 1kaqA1 PHE 136 HB2 0.04 -0.18 -0.07 -0.04 3.15 2.90 1kaqA1 PHE 136 HB3 -0.01 0.03 -0.04 -0.04 3.06 3.00 1kaqA1 PHE 136 HD2 0.03 0.09 -0.16 -0.04 7.28 7.21 1kaqA1 PHE 136 HE2 0.04 0.04 -0.06 -0.04 7.38 7.37 1kaqA1 PHE 136 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.25 1kaqA1 HIS 137 H -0.06 0.30 0.10 -0.55 8.41 8.21 1kaqA1 HIS 137 HA 0.09 -0.00 0.51 -0.75 4.63 4.48 1kaqA1 HIS 137 HB2 0.03 0.08 0.10 -0.04 3.26 3.42 1kaqA1 HIS 137 HB3 0.04 0.14 -0.13 -0.04 3.20 3.21 1kaqA1 HIS 137 HD2 0.00 0.01 -0.18 -0.04 6.97 6.75 1kaqA1 HIS 137 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 1kaqA1 VAL 138 H 0.14 0.12 0.13 -0.55 8.24 8.08 1kaqA1 VAL 138 HA 0.15 0.07 0.61 -0.75 4.13 4.20 1kaqA1 VAL 138 HB 0.18 -0.08 0.02 -0.04 2.12 2.20 1kaqA1 VAL 138 HG13 -0.09 0.01 0.02 -0.04 0.97 0.87 1kaqA1 VAL 138 HG23 0.13 0.01 -0.17 -0.04 0.95 0.88 1kaqA1 GLU 139 H 0.16 -0.11 0.19 -0.55 8.60 8.29 1kaqA1 GLU 139 HA 0.08 0.09 0.40 -0.75 4.29 4.10 1kaqA1 GLU 139 HB2 0.08 0.00 0.05 -0.04 2.09 2.17 1kaqA1 GLU 139 HB3 0.17 0.22 -0.31 -0.04 1.99 2.03 1kaqA1 GLU 139 HG2 0.12 -0.13 -0.14 -0.04 2.34 2.14 1kaqA1 GLU 139 HG3 0.08 0.01 -0.28 -0.04 2.34 2.11 1kaqA1 THR 140 H 0.13 -0.15 0.14 -0.55 8.28 7.86 1kaqA1 THR 140 HA 0.08 0.08 0.35 -0.75 4.39 4.15 1kaqA1 THR 140 HB 0.20 -0.16 0.01 -0.04 4.32 4.32 1kaqA1 THR 140 HG23 0.14 -0.01 0.09 -0.04 1.22 1.39 1kaqA1 PRO 141 HA -0.10 0.20 0.67 -0.51 4.44 4.70 1kaqA1 PRO 141 HB2 -0.26 0.01 0.15 -0.04 2.28 2.14 1kaqA1 PRO 141 HB3 -0.15 0.03 0.06 -0.04 2.02 1.92 1kaqA1 PRO 141 HG2 -1.04 0.04 -0.12 -0.04 2.03 0.86 1kaqA1 PRO 141 HG3 -0.33 0.01 0.02 -0.04 2.03 1.70 1kaqA1 PRO 141 HD2 -0.06 0.07 0.16 -0.04 3.68 3.82 1kaqA1 PRO 141 HD3 -0.06 0.11 0.09 -0.04 3.65 3.74 1kaqA1 TYR 142 H 0.04 -0.01 -0.42 -0.55 8.29 7.34 1kaqA1 TYR 142 HA -0.09 0.26 0.92 -0.75 4.56 4.90 1kaqA1 TYR 142 HB2 -0.19 -0.06 -0.09 -0.04 3.06 2.67 1kaqA1 TYR 142 HB3 -0.21 0.11 -0.06 -0.04 2.98 2.77 1kaqA1 TYR 142 HD2 -0.14 0.00 -0.03 -0.04 7.15 6.94 1kaqA1 TYR 142 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.62 1kaqA1 PRO 143 HA -0.02 0.01 0.39 -0.51 4.44 4.32 1kaqA1 PRO 143 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1kaqA1 PRO 143 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1kaqA1 PRO 143 HG2 -0.03 0.02 0.14 -0.04 2.03 2.12 1kaqA1 PRO 143 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1kaqA1 PRO 143 HD2 0.10 0.03 0.20 -0.04 3.68 3.98 1kaqA1 PRO 143 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 1kaqA1 LEU 144 H -0.09 0.22 0.22 -0.55 8.37 8.17 1kaqA1 LEU 144 HA -0.08 0.12 0.74 -0.75 4.35 4.38 1kaqA1 LEU 144 HB2 -0.11 0.05 -0.48 -0.04 1.64 1.06 1kaqA1 LEU 144 HB3 -0.25 -0.04 -0.03 -0.04 1.64 1.27 1kaqA1 LEU 144 HG -0.01 -0.01 -0.20 -0.04 1.64 1.38 1kaqA1 LEU 144 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.65 1kaqA1 LEU 144 HD23 -0.49 0.03 -0.28 -0.04 0.89 0.11 1kaqA1 LEU 145 H -0.13 0.68 0.34 -0.55 8.37 8.71 1kaqA1 LEU 145 HA -0.25 0.11 0.84 -0.75 4.35 4.29 1kaqA1 LEU 145 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 1kaqA1 LEU 145 HB3 -0.06 0.06 0.05 -0.04 1.64 1.65 1kaqA1 LEU 145 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1kaqA1 LEU 145 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1kaqA1 LEU 145 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 1kaqA1 PHE 146 H -0.01 0.15 0.20 -0.55 8.34 8.13 1kaqA1 PHE 146 HA 0.03 0.23 1.11 -0.75 4.62 5.23 1kaqA1 PHE 146 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 1kaqA1 PHE 146 HB3 0.03 0.03 -0.04 -0.04 3.06 3.03 1kaqA1 PHE 146 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1kaqA1 PHE 146 HE2 0.04 -0.05 -0.11 -0.04 7.38 7.21 1kaqA1 PHE 146 HZ 0.04 -0.04 -0.14 -0.04 7.32 7.14 1kaqA1 ALA 147 H 0.21 0.50 0.23 -0.55 8.40 8.80 1kaqA1 ALA 147 HA 0.06 0.11 0.77 -0.75 4.34 4.53 1kaqA1 ALA 147 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34 1kaqA1 ASP 148 H 0.06 0.14 0.08 -0.55 8.40 8.13 1kaqA1 ASP 148 HA 0.05 0.06 0.56 -0.75 4.63 4.55 1kaqA1 ASP 148 HB2 0.05 0.01 0.15 -0.04 2.71 2.88 1kaqA1 ASP 148 HB3 0.04 -0.01 -0.05 -0.04 2.70 2.64 1kaqA1 VAL 149 H 0.05 0.22 0.14 -0.55 8.24 8.11 1kaqA1 VAL 149 HA 0.06 0.15 0.73 -0.75 4.13 4.31 1kaqA1 VAL 149 HB 0.07 -0.04 0.00 -0.04 2.12 2.11 1kaqA1 VAL 149 HG13 0.08 0.02 -0.14 -0.04 0.97 0.89 1kaqA1 VAL 149 HG23 0.05 0.01 -0.46 -0.04 0.95 0.51 1kaqA1 PRO 150 HA 0.04 -0.05 0.38 -0.51 4.44 4.30 1kaqA1 PRO 150 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.26 1kaqA1 PRO 150 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1kaqA1 PRO 150 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1kaqA1 PRO 150 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1kaqA1 PRO 150 HD2 0.06 0.10 0.11 -0.04 3.68 3.91 1kaqA1 PRO 150 HD3 0.05 0.19 0.11 -0.04 3.65 3.96 1kaqA1 GLU 151 H 0.05 0.03 0.20 -0.55 8.60 8.34 1kaqA1 GLU 151 HA 0.12 0.19 0.67 -0.75 4.29 4.51 1kaqA1 GLU 151 HB2 0.06 -0.04 0.19 -0.04 2.09 2.26 1kaqA1 GLU 151 HB3 0.09 -0.08 0.00 -0.04 1.99 1.96 1kaqA1 GLU 151 HG2 0.09 -0.03 -0.11 -0.04 2.34 2.25 1kaqA1 GLU 151 HG3 0.07 0.13 0.04 -0.04 2.34 2.53 1kaqA1 PHE 152 H 0.21 0.23 0.22 -0.55 8.34 8.45 1kaqA1 PHE 152 HA 0.02 0.15 0.84 -0.75 4.62 4.88 1kaqA1 PHE 152 HB2 0.03 0.12 -0.18 -0.04 3.15 3.08 1kaqA1 PHE 152 HB3 0.03 -0.06 0.17 -0.04 3.06 3.16 1kaqA1 PHE 152 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 1kaqA1 PHE 152 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1kaqA1 PHE 152 HZ 0.02 0.18 0.04 -0.04 7.32 7.52 1kaqA1 GLU 153 H 0.36 0.21 0.05 -0.55 8.60 8.67 1kaqA1 GLU 153 HA 0.08 0.11 0.64 -0.75 4.29 4.36 1kaqA1 GLU 153 HB2 0.10 -0.01 0.08 -0.04 2.09 2.23 1kaqA1 GLU 153 HB3 0.12 0.02 0.22 -0.04 1.99 2.31 1kaqA1 GLU 153 HG2 0.03 -0.03 -0.16 -0.04 2.34 2.14 1kaqA1 GLU 153 HG3 0.07 0.05 -0.06 -0.04 2.34 2.36 1kaqA1 VAL 154 H -0.18 0.46 0.26 -0.55 8.24 8.23 1kaqA1 VAL 154 HA -0.23 0.09 0.65 -0.75 4.13 3.90 1kaqA1 VAL 154 HB -0.52 0.16 -0.14 -0.04 2.12 1.58 1kaqA1 VAL 154 HG13 -1.20 -0.03 -0.08 -0.04 0.97 -0.38 1kaqA1 VAL 154 HG23 -0.64 -0.01 -0.09 -0.04 0.95 0.17 1kaqA1 SER 155 H -0.21 0.25 0.18 -0.55 8.46 8.14 1kaqA1 SER 155 HA -0.07 0.19 0.78 -0.75 4.49 4.64 1kaqA1 SER 155 HB2 0.02 -0.03 0.11 -0.04 3.95 4.02 1kaqA1 SER 155 HB3 0.01 0.11 -0.07 -0.04 3.93 3.94 1kaqA1 SER 156 H 0.17 0.18 0.11 -0.55 8.46 8.37 1kaqA1 SER 156 HA 0.10 0.10 0.35 -0.75 4.49 4.29 1kaqA1 SER 156 HB2 -0.00 0.24 -0.31 -0.04 3.95 3.84 1kaqA1 SER 156 HB3 0.10 0.02 0.00 -0.04 3.93 4.01 1kaqA1 THR 157 H 0.00 0.08 -0.08 -0.55 8.28 7.73 1kaqA1 THR 157 HA -0.04 0.10 0.28 -0.75 4.39 3.97 1kaqA1 THR 157 HB 0.01 -0.04 -0.01 -0.04 4.32 4.24 1kaqA1 THR 157 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1kaqA1 MET 158 H -0.06 0.15 -0.84 -0.55 8.47 7.17 1kaqA1 MET 158 HA -0.04 0.09 0.38 -0.75 4.52 4.20 1kaqA1 MET 158 HB2 -0.07 -0.08 0.09 -0.04 2.15 2.05 1kaqA1 MET 158 HB3 -0.13 0.17 0.24 -0.04 2.03 2.27 1kaqA1 MET 158 HG2 -0.08 0.00 -0.29 -0.04 2.63 2.22 1kaqA1 MET 158 HG3 -0.04 0.03 -0.03 -0.04 2.56 2.48 1kaqA1 MET 158 HE3 -0.08 -0.05 0.06 -0.04 2.10 1.98 1kaqA1 ILE 159 H -0.15 0.25 0.10 -0.55 8.25 7.91 1kaqA1 ILE 159 HA -0.25 -0.01 0.36 -0.75 4.18 3.54 1kaqA1 ILE 159 HB -0.30 0.06 0.13 -0.04 1.89 1.74 1kaqA1 ILE 159 HG12 -0.16 0.11 0.16 -0.04 1.49 1.56 1kaqA1 ILE 159 HG13 -0.10 -0.03 -0.08 -0.04 1.21 0.96 1kaqA1 ILE 159 HG23 -0.70 0.00 -0.07 -0.04 0.93 0.12 1kaqA1 ILE 159 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 1kaqA1 ARG 160 H -0.24 0.46 -0.13 -0.55 8.46 7.99 1kaqA1 ARG 160 HA -0.21 0.00 0.24 -0.75 4.34 3.62 1kaqA1 ARG 160 HB2 -0.08 0.05 0.01 -0.04 1.90 1.84 1kaqA1 ARG 160 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 1kaqA1 ARG 160 HG2 -0.79 -0.05 -0.00 -0.04 1.67 0.79 1kaqA1 ARG 160 HG3 -0.22 -0.03 -0.23 -0.04 1.67 1.15 1kaqA1 ARG 160 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1kaqA1 ARG 160 HD3 -0.18 -0.03 -0.05 -0.04 3.22 2.93 1kaqA1 GLU 161 H -0.04 0.37 -0.33 -0.55 8.60 8.06 1kaqA1 GLU 161 HA 0.04 0.09 0.42 -0.75 4.29 4.09 1kaqA1 GLU 161 HB2 -0.00 0.07 0.14 -0.04 2.09 2.27 1kaqA1 GLU 161 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1kaqA1 GLU 161 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1kaqA1 GLU 161 HG3 -0.00 0.26 0.14 -0.04 2.34 2.70 1kaqA1 ARG 162 H -0.03 0.62 -0.05 -0.55 8.46 8.45 1kaqA1 ARG 162 HA 0.04 -0.04 0.33 -0.75 4.34 3.91 1kaqA1 ARG 162 HB2 -0.08 0.08 0.07 -0.04 1.90 1.93 1kaqA1 ARG 162 HB3 -0.07 0.02 0.02 -0.04 1.80 1.73 1kaqA1 ARG 162 HG2 -0.03 -0.20 -0.14 -0.04 1.67 1.27 1kaqA1 ARG 162 HG3 0.03 -0.07 -0.18 -0.04 1.67 1.41 1kaqA1 ARG 162 HD2 0.00 0.06 -0.07 -0.04 3.22 3.17 1kaqA1 ARG 162 HD3 -0.04 -0.01 -0.18 -0.04 3.22 2.95 1kaqA1 PHE 163 H 0.10 1.21 -0.05 -0.55 8.34 9.04 1kaqA1 PHE 163 HA 0.04 -0.01 0.34 -0.75 4.62 4.24 1kaqA1 PHE 163 HB2 0.01 0.07 -0.07 -0.04 3.15 3.11 1kaqA1 PHE 163 HB3 0.14 -0.05 0.13 -0.04 3.06 3.24 1kaqA1 PHE 163 HD2 0.19 0.01 -0.13 -0.04 7.28 7.31 1kaqA1 PHE 163 HE2 0.11 0.01 -0.06 -0.04 7.38 7.41 1kaqA1 PHE 163 HZ 0.07 -0.11 -0.00 -0.04 7.32 7.24 1kaqA1 LYS 164 H 0.14 0.46 -1.36 -0.55 8.42 7.11 1kaqA1 LYS 164 HA 0.09 -0.01 0.53 -0.75 4.32 4.16 1kaqA1 LYS 164 HB2 0.14 0.09 -0.03 -0.04 1.87 2.03 1kaqA1 LYS 164 HB3 0.10 0.06 0.11 -0.04 1.79 2.02 1kaqA1 LYS 164 HG2 0.07 -0.08 0.04 -0.04 1.46 1.46 1kaqA1 LYS 164 HG3 0.06 -0.04 -0.06 -0.04 1.46 1.38 1kaqA1 LYS 164 HD2 0.05 -0.08 0.02 -0.04 1.69 1.63 1kaqA1 LYS 164 HD3 0.06 0.02 0.11 -0.04 1.68 1.82 1kaqA1 LYS 164 HE2 0.11 0.12 0.05 -0.04 2.99 3.22 1kaqA1 LYS 164 HE3 0.07 -0.15 0.02 -0.04 2.99 2.89 1kaqA1 SER 165 H 0.06 -0.48 0.28 -0.55 8.46 7.78 1kaqA1 SER 165 HA 0.04 -0.02 0.33 -0.75 4.49 4.08 1kaqA1 SER 165 HB2 0.04 0.29 0.65 -0.04 3.95 4.89 1kaqA1 SER 165 HB3 0.05 0.09 -0.18 -0.04 3.93 3.85 1kaqA1 LYS 166 H 0.07 -0.55 0.21 -0.55 8.42 7.60 1kaqA1 LYS 166 HA 0.10 0.10 0.41 -0.75 4.32 4.17 1kaqA1 LYS 166 HB2 0.04 0.02 -0.05 -0.04 1.87 1.84 1kaqA1 LYS 166 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 1kaqA1 LYS 166 HG2 0.03 -0.12 0.03 -0.04 1.46 1.37 1kaqA1 LYS 166 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1kaqA1 LYS 166 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1kaqA1 LYS 166 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1kaqA1 LYS 166 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1kaqA1 LYS 166 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1kaqA1 LYS 167 H 0.11 0.65 0.12 -0.55 8.42 8.74 1kaqA1 LYS 167 HA 0.06 0.17 0.80 -0.75 4.32 4.60 1kaqA1 LYS 167 HB2 0.05 0.06 0.06 -0.04 1.87 2.01 1kaqA1 LYS 167 HB3 0.04 -0.15 -0.05 -0.04 1.79 1.59 1kaqA1 LYS 167 HG2 0.04 0.00 0.09 -0.04 1.46 1.55 1kaqA1 LYS 167 HG3 0.04 0.12 -0.06 -0.04 1.46 1.51 1kaqA1 LYS 167 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1kaqA1 LYS 167 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 1kaqA1 LYS 167 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1kaqA1 LYS 167 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1kaqA1 PRO 168 HA 0.08 0.07 0.37 -0.51 4.44 4.45 1kaqA1 PRO 168 HB2 0.06 -0.08 0.13 -0.04 2.28 2.35 1kaqA1 PRO 168 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 1kaqA1 PRO 168 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1kaqA1 PRO 168 HG3 0.06 0.06 0.12 -0.04 2.03 2.23 1kaqA1 PRO 168 HD2 0.05 0.11 0.18 -0.04 3.68 3.97 1kaqA1 PRO 168 HD3 0.05 0.23 0.24 -0.04 3.65 4.13 1kaqA1 THR 169 H 0.03 0.11 -0.09 -0.55 8.28 7.79 1kaqA1 THR 169 HA -0.06 -0.04 0.25 -0.75 4.39 3.79 1kaqA1 THR 169 HB -0.35 -0.08 0.02 -0.04 4.32 3.86 1kaqA1 THR 169 HG23 0.32 0.20 -0.39 -0.04 1.22 1.30 1kaqA1 ASP 170 H 0.07 0.04 -0.90 -0.55 8.40 7.06 1kaqA1 ASP 170 HA -0.05 0.09 0.62 -0.75 4.63 4.53 1kaqA1 ASP 170 HB2 0.11 -0.02 0.00 -0.04 2.71 2.77 1kaqA1 ASP 170 HB3 -0.35 -0.02 -0.01 -0.04 2.70 2.28 1kaqA1 TYR 171 H -0.20 0.18 0.16 -0.55 8.29 7.88 1kaqA1 TYR 171 HA 0.07 0.01 0.27 -0.75 4.56 4.16 1kaqA1 TYR 171 HB2 0.06 0.24 0.09 -0.04 3.06 3.41 1kaqA1 TYR 171 HB3 0.07 -0.01 0.16 -0.04 2.98 3.16 1kaqA1 TYR 171 HD2 0.04 0.05 -0.17 -0.04 7.15 7.02 1kaqA1 TYR 171 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1kaqA1 LEU 172 H 0.06 0.12 -0.37 -0.55 8.37 7.63 1kaqA1 LEU 172 HA 0.10 0.17 0.82 -0.75 4.35 4.69 1kaqA1 LEU 172 HB2 -0.04 0.12 -0.12 -0.04 1.64 1.56 1kaqA1 LEU 172 HB3 -0.11 -0.11 -0.03 -0.04 1.64 1.35 1kaqA1 LEU 172 HG 0.09 0.21 -0.44 -0.04 1.64 1.46 1kaqA1 LEU 172 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1kaqA1 LEU 172 HD23 0.12 0.04 -0.09 -0.04 0.89 0.93 1kaqA1 ILE 173 H 0.01 0.25 0.19 -0.55 8.25 8.16 1kaqA1 ILE 173 HA 0.07 -0.02 0.90 -0.75 4.18 4.38 1kaqA1 ILE 173 HB 0.04 0.07 0.07 -0.04 1.89 2.03 1kaqA1 ILE 173 HG12 -0.06 0.09 0.12 -0.04 1.49 1.59 1kaqA1 ILE 173 HG13 0.03 0.03 -0.09 -0.04 1.21 1.15 1kaqA1 ILE 173 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1kaqA1 ILE 173 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1kaqA1 PRO 174 HA 0.04 0.10 0.44 -0.51 4.44 4.50 1kaqA1 PRO 174 HB2 0.04 -0.19 0.08 -0.04 2.28 2.17 1kaqA1 PRO 174 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 1kaqA1 PRO 174 HG2 0.05 0.15 0.06 -0.04 2.03 2.24 1kaqA1 PRO 174 HG3 0.07 0.10 0.04 -0.04 2.03 2.20 1kaqA1 PRO 174 HD2 0.06 0.21 0.18 -0.04 3.68 4.09 1kaqA1 PRO 174 HD3 0.09 0.04 0.09 -0.04 3.65 3.82 1kaqA1 ASP 175 H 0.01 0.22 0.22 -0.55 8.40 8.30 1kaqA1 ASP 175 HA 0.02 0.14 0.48 -0.75 4.63 4.51 1kaqA1 ASP 175 HB2 -0.03 0.00 0.19 -0.04 2.71 2.84 1kaqA1 ASP 175 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 1kaqA1 LYS 176 H 0.03 -0.01 -0.45 -0.55 8.42 7.44 1kaqA1 LYS 176 HA 0.04 0.17 0.56 -0.75 4.32 4.34 1kaqA1 LYS 176 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.84 1kaqA1 LYS 176 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1kaqA1 LYS 176 HG2 0.01 -0.11 -0.05 -0.04 1.46 1.28 1kaqA1 LYS 176 HG3 0.01 0.10 0.00 -0.04 1.46 1.53 1kaqA1 LYS 176 HD2 0.01 0.05 0.00 -0.04 1.69 1.72 1kaqA1 LYS 176 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1kaqA1 LYS 176 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 1kaqA1 LYS 176 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1kaqA1 VAL 177 H 0.06 0.08 -0.21 -0.55 8.24 7.61 1kaqA1 VAL 177 HA 0.08 0.08 0.43 -0.75 4.13 3.96 1kaqA1 VAL 177 HB 0.06 0.01 0.10 -0.04 2.12 2.25 1kaqA1 VAL 177 HG13 0.11 0.05 -0.11 -0.04 0.97 0.98 1kaqA1 VAL 177 HG23 0.00 -0.01 0.05 -0.04 0.95 0.96 1kaqA1 LYS 178 H 0.12 0.29 -0.35 -0.55 8.42 7.92 1kaqA1 LYS 178 HA 0.50 0.06 0.31 -0.75 4.32 4.43 1kaqA1 LYS 178 HB2 0.17 0.06 0.04 -0.04 1.87 2.11 1kaqA1 LYS 178 HB3 0.12 0.03 0.06 -0.04 1.79 1.96 1kaqA1 LYS 178 HG2 0.15 -0.00 -0.16 -0.04 1.46 1.40 1kaqA1 LYS 178 HG3 0.65 0.00 -0.02 -0.04 1.46 2.05 1kaqA1 LYS 178 HD2 0.19 0.08 -0.05 -0.04 1.69 1.86 1kaqA1 LYS 178 HD3 0.14 -0.01 -0.08 -0.04 1.68 1.70 1kaqA1 LYS 178 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 1kaqA1 LYS 178 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 1kaqA1 LYS 179 H 0.09 0.30 -0.24 -0.55 8.42 8.01 1kaqA1 LYS 179 HA 0.02 0.03 0.32 -0.75 4.32 3.93 1kaqA1 LYS 179 HB2 0.05 0.08 0.14 -0.04 1.87 2.10 1kaqA1 LYS 179 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1kaqA1 LYS 179 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1kaqA1 LYS 179 HG3 0.03 0.20 0.17 -0.04 1.46 1.82 1kaqA1 LYS 179 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1kaqA1 LYS 179 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1kaqA1 LYS 179 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1kaqA1 LYS 179 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 1kaqA1 TYR 180 H 0.17 0.47 -0.22 -0.55 8.29 8.16 1kaqA1 TYR 180 HA -0.04 -0.02 0.29 -0.75 4.56 4.03 1kaqA1 TYR 180 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 1kaqA1 TYR 180 HB3 0.01 0.09 0.09 -0.04 2.98 3.13 1kaqA1 TYR 180 HD2 -0.08 0.04 -0.32 -0.04 7.15 6.75 1kaqA1 TYR 180 HE2 -0.30 -0.00 -0.02 -0.04 6.85 6.49 1kaqA1 VAL 181 H 0.26 0.47 -0.29 -0.55 8.24 8.13 1kaqA1 VAL 181 HA 0.19 -0.10 0.31 -0.75 4.13 3.77 1kaqA1 VAL 181 HB 0.19 0.16 0.16 -0.04 2.12 2.59 1kaqA1 VAL 181 HG13 0.12 -0.03 -0.28 -0.04 0.97 0.73 1kaqA1 VAL 181 HG23 0.55 0.01 0.00 -0.04 0.95 1.48 1kaqA1 GLU 182 H -0.08 0.46 -0.01 -0.55 8.60 8.41 1kaqA1 GLU 182 HA -0.15 0.04 0.29 -0.75 4.29 3.71 1kaqA1 GLU 182 HB2 -0.08 0.00 0.09 -0.04 2.09 2.06 1kaqA1 GLU 182 HB3 -0.10 -0.03 0.03 -0.04 1.99 1.84 1kaqA1 GLU 182 HG2 -0.30 -0.01 0.01 -0.04 2.34 2.00 1kaqA1 GLU 182 HG3 -0.15 0.22 0.01 -0.04 2.34 2.37 1kaqA1 GLU 183 H -0.08 0.79 -0.16 -0.55 8.60 8.60 1kaqA1 GLU 183 HA -0.10 -0.02 0.41 -0.75 4.29 3.82 1kaqA1 GLU 183 HB2 -0.24 0.01 0.15 -0.04 2.09 1.97 1kaqA1 GLU 183 HB3 -0.17 -0.07 0.01 -0.04 1.99 1.72 1kaqA1 GLU 183 HG2 -0.07 -0.06 0.00 -0.04 2.34 2.17 1kaqA1 GLU 183 HG3 -0.07 0.28 -0.09 -0.04 2.34 2.42 1kaqA1 ASN 184 H -0.31 0.84 0.14 -0.55 8.53 8.65 1kaqA1 ASN 184 HA -0.20 0.08 0.59 -0.75 4.76 4.47 1kaqA1 ASN 184 HB2 -0.90 0.06 0.18 -0.04 2.88 2.18 1kaqA1 ASN 184 HB3 -0.33 -0.11 0.20 -0.04 2.79 2.51 1kaqA1 ASN 184 HD21 -0.25 -0.02 0.01 -0.04 7.03 6.72 1kaqA1 ASN 184 HD22 -0.84 -0.03 0.02 -0.04 7.74 6.85 1kaqA1 GLY 185 H -0.10 0.43 -0.94 -0.55 8.43 7.28 1kaqA1 GLY 185 HA2 -0.06 0.08 0.32 -0.51 4.01 3.84 1kaqA1 GLY 185 HA3 -0.04 -0.10 0.31 -0.51 4.01 3.67 1kaqA1 LEU 186 H -0.06 0.16 -0.46 -0.55 8.37 7.48 1kaqA1 LEU 186 HA -0.14 0.01 0.34 -0.75 4.35 3.81 1kaqA1 LEU 186 HB2 -0.09 -0.00 0.03 -0.04 1.64 1.53 1kaqA1 LEU 186 HB3 -0.98 -0.08 -0.00 -0.04 1.64 0.53 1kaqA1 LEU 186 HG -0.06 -0.05 -0.02 -0.04 1.64 1.47 1kaqA1 LEU 186 HD13 -0.36 -0.03 0.04 -0.04 0.93 0.53 1kaqA1 LEU 186 HD23 0.20 0.00 0.00 -0.04 0.89 1.06 1kaqA1 TYR 187 H -0.45 -0.00 0.06 -0.55 8.29 7.35 1kaqA1 TYR 187 HA 0.08 -0.02 0.19 -0.75 4.56 4.06 1kaqA1 TYR 187 HB2 0.26 0.15 -0.14 -0.04 3.06 3.29 1kaqA1 TYR 187 HB3 0.17 0.06 0.02 -0.04 2.98 3.20 1kaqA1 TYR 187 HD2 0.28 0.06 -0.09 -0.04 7.15 7.36 1kaqA1 TYR 187 HE2 0.14 -0.00 -0.09 -0.04 6.85 6.85