============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 13 0.840 0.254 0.252 -11.604 -99.200 -91.000 TYR 20 0.840 -8.163 -15.377 -2.212 -99.200 -91.000 PHE 27 1.000 -8.594 3.918 -0.522 -99.200 -91.000 TYR 34 0.840 -8.834 13.115 4.722 -99.200 -91.000 TYR 37 0.840 -16.028 2.911 6.873 -99.200 -91.000 TYR 54 0.840 5.216 -1.431 -8.673 -99.200 -91.000 TYR 55 0.840 8.718 6.062 -5.827 -99.200 -91.000 HIS 59 0.900 24.258 -3.010 0.077 -99.200 -91.000 PHE 83 1.000 -4.819 15.684 1.144 -99.200 -91.000 TRP 84 1.040 2.219 10.711 -2.062 -99.200 -91.000 TRP6 84 1.020 3.182 12.864 -2.110 -99.200 -91.000 HIS 86 0.900 2.112 9.950 4.632 -99.200 -91.000 HIS 92 0.900 -0.306 -1.549 15.875 -99.200 -91.000 HIS 97 0.900 -3.250 12.845 7.751 -99.200 -91.000 PHE 108 1.000 9.292 6.451 -0.743 -99.200 -91.000 PHE 109 1.000 3.053 1.683 3.128 -99.200 -91.000 HIS 112 0.900 8.321 -8.419 0.373 -99.200 -91.000 HIS 115 0.900 -1.771 -16.780 -1.945 -99.200 -91.000 PHE 121 1.000 0.014 -2.843 -1.518 -99.200 -91.000 PHE 130 1.000 3.660 -8.572 5.406 -99.200 -91.000 HIS 137 0.900 -11.483 0.294 9.889 -99.200 -91.000 PHE 156 1.000 -5.124 -4.983 0.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kllA10 GLY 0 HA2 -0.03 -0.12 0.20 -0.51 4.01 3.55 2kllA10 GLY 0 HA3 -0.03 0.02 0.22 -0.51 4.01 3.71 2kllA10 SER 1 H -0.04 -0.17 0.18 -0.55 8.46 7.88 2kllA10 SER 1 HA -0.03 0.15 0.63 -0.75 4.49 4.48 2kllA10 SER 1 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2kllA10 SER 1 HB3 -0.03 0.14 -0.14 -0.04 3.93 3.86 2kllA10 SER 2 H -0.04 -0.07 0.17 -0.55 8.46 7.96 2kllA10 SER 2 HA -0.04 0.28 0.78 -0.75 4.49 4.75 2kllA10 SER 2 HB2 -0.04 0.04 0.21 -0.04 3.95 4.11 2kllA10 SER 2 HB3 -0.04 0.04 -0.08 -0.04 3.93 3.80 2kllA10 ILE 3 H -0.06 0.03 0.03 -0.55 8.25 7.70 2kllA10 ILE 3 HA -0.12 0.22 0.79 -0.75 4.18 4.31 2kllA10 ILE 3 HB -0.07 -0.01 0.08 -0.04 1.89 1.84 2kllA10 ILE 3 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.33 2kllA10 ILE 3 HG13 -0.15 0.04 -0.13 -0.04 1.21 0.92 2kllA10 ILE 3 HG23 -0.06 -0.00 -0.03 -0.04 0.93 0.79 2kllA10 ILE 3 HD13 -0.16 0.01 0.07 -0.04 0.88 0.76 2kllA10 THR 4 H -0.07 -0.01 0.01 -0.55 8.28 7.66 2kllA10 THR 4 HA -0.11 0.22 0.90 -0.75 4.39 4.64 2kllA10 THR 4 HB -0.06 0.04 -0.05 -0.04 4.32 4.22 2kllA10 THR 4 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.05 2kllA10 GLY 5 H -0.04 0.15 0.13 -0.55 8.43 8.13 2kllA10 GLY 5 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 2kllA10 GLY 5 HA3 -0.02 0.18 0.71 -0.51 4.01 4.38 2kllA10 ILE 6 H -0.03 -0.01 -0.02 -0.55 8.25 7.63 2kllA10 ILE 6 HA 0.03 0.12 0.68 -0.75 4.18 4.25 2kllA10 ILE 6 HB 0.09 0.08 0.00 -0.04 1.89 2.03 2kllA10 ILE 6 HG12 -0.16 -0.09 0.06 -0.04 1.49 1.26 2kllA10 ILE 6 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 2kllA10 ILE 6 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.66 2kllA10 ILE 6 HD13 -0.50 0.00 -0.06 -0.04 0.88 0.28 2kllA10 SER 7 H 0.06 0.12 0.15 -0.55 8.46 8.25 2kllA10 SER 7 HA 0.10 0.16 0.67 -0.75 4.49 4.68 2kllA10 SER 7 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 2kllA10 SER 7 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2kllA10 PRO 8 HA -0.65 0.17 0.55 -0.51 4.44 4.00 2kllA10 PRO 8 HB2 -0.15 -0.02 -0.08 -0.04 2.28 1.99 2kllA10 PRO 8 HB3 -0.31 0.04 0.07 -0.04 2.02 1.78 2kllA10 PRO 8 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2kllA10 PRO 8 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 2kllA10 PRO 8 HD2 0.04 0.05 0.20 -0.04 3.68 3.94 2kllA10 PRO 8 HD3 0.13 0.18 0.20 -0.04 3.65 4.13 2kllA10 ILE 9 H -0.19 0.46 0.23 -0.55 8.25 8.20 2kllA10 ILE 9 HA -0.01 0.07 0.42 -0.75 4.18 3.91 2kllA10 ILE 9 HB 0.07 -0.06 0.01 -0.04 1.89 1.87 2kllA10 ILE 9 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 2kllA10 ILE 9 HG13 -0.00 0.05 -0.13 -0.04 1.21 1.09 2kllA10 ILE 9 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2kllA10 ILE 9 HD13 0.05 -0.01 -0.28 -0.04 0.88 0.61 2kllA10 THR 10 H 0.03 0.15 0.13 -0.55 8.28 8.04 2kllA10 THR 10 HA 0.06 0.14 0.46 -0.75 4.39 4.29 2kllA10 THR 10 HB 0.06 0.17 -0.07 -0.04 4.32 4.45 2kllA10 THR 10 HG23 0.26 -0.03 -0.17 -0.04 1.22 1.24 2kllA10 GLU 11 H 0.12 0.24 0.19 -0.55 8.60 8.60 2kllA10 GLU 11 HA 0.06 0.31 1.11 -0.75 4.29 5.01 2kllA10 GLU 11 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 2kllA10 GLU 11 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2kllA10 GLU 11 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2kllA10 GLU 11 HG3 0.01 -0.10 -0.36 -0.04 2.34 1.86 2kllA10 TYR 12 H -0.18 0.74 0.37 -0.55 8.29 8.67 2kllA10 TYR 12 HA 0.02 0.07 0.57 -0.75 4.56 4.47 2kllA10 TYR 12 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2kllA10 TYR 12 HB3 0.05 0.11 -0.13 -0.04 2.98 2.97 2kllA10 TYR 12 HD2 0.07 0.02 -0.40 -0.04 7.15 6.79 2kllA10 TYR 12 HE2 0.18 -0.03 -0.20 -0.04 6.85 6.76 2kllA10 LEU 13 H 0.14 0.15 0.17 -0.55 8.37 8.29 2kllA10 LEU 13 HA -0.07 0.19 0.86 -0.75 4.35 4.58 2kllA10 LEU 13 HB2 0.05 -0.05 0.16 -0.04 1.64 1.76 2kllA10 LEU 13 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2kllA10 LEU 13 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 2kllA10 LEU 13 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2kllA10 LEU 13 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 2kllA10 ALA 14 H -0.07 0.73 0.42 -0.55 8.40 8.94 2kllA10 ALA 14 HA 0.09 0.24 0.85 -0.75 4.34 4.77 2kllA10 ALA 14 HB3 0.17 -0.05 -0.01 -0.04 1.41 1.48 2kllA10 SER 15 H 0.07 0.15 0.28 -0.55 8.46 8.43 2kllA10 SER 15 HA 0.02 0.12 1.05 -0.75 4.49 4.92 2kllA10 SER 15 HB2 0.05 0.05 -0.05 -0.04 3.95 3.96 2kllA10 SER 15 HB3 0.06 -0.04 0.03 -0.04 3.93 3.93 2kllA10 LEU 16 H 0.04 0.15 0.17 -0.55 8.37 8.18 2kllA10 LEU 16 HA 0.03 0.14 0.57 -0.75 4.35 4.34 2kllA10 LEU 16 HB2 -0.14 -0.04 0.15 -0.04 1.64 1.56 2kllA10 LEU 16 HB3 -0.75 0.04 -0.06 -0.04 1.64 0.82 2kllA10 LEU 16 HG -0.75 0.01 -0.08 -0.04 1.64 0.78 2kllA10 LEU 16 HD13 -0.14 0.02 -0.17 -0.04 0.93 0.59 2kllA10 LEU 16 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 2kllA10 SER 17 H 0.24 0.39 0.40 -0.55 8.46 8.94 2kllA10 SER 17 HA 0.17 0.07 1.20 -0.75 4.49 5.17 2kllA10 SER 17 HB2 0.13 -0.03 0.15 -0.04 3.95 4.16 2kllA10 SER 17 HB3 0.09 0.14 -0.04 -0.04 3.93 4.09 2kllA10 THR 18 H 0.16 0.27 0.03 -0.55 8.28 8.19 2kllA10 THR 18 HA 0.03 0.31 0.53 -0.75 4.39 4.51 2kllA10 THR 18 HB -0.00 0.05 0.10 -0.04 4.32 4.43 2kllA10 THR 18 HG23 0.10 0.02 -0.12 -0.04 1.22 1.18 2kllA10 TYR 19 H 0.07 0.43 0.23 -0.55 8.29 8.47 2kllA10 TYR 19 HA -0.02 0.10 0.36 -0.75 4.56 4.24 2kllA10 TYR 19 HB2 -0.10 0.12 0.19 -0.04 3.06 3.23 2kllA10 TYR 19 HB3 -0.08 -0.04 0.07 -0.04 2.98 2.89 2kllA10 TYR 19 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 2kllA10 TYR 19 HE2 -0.11 -0.03 0.01 -0.04 6.85 6.68 2kllA10 ASN 20 H 0.03 0.01 -0.74 -0.55 8.53 7.28 2kllA10 ASN 20 HA -0.05 0.20 0.62 -0.75 4.76 4.77 2kllA10 ASN 20 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.85 2kllA10 ASN 20 HB3 0.01 -0.04 0.01 -0.04 2.79 2.72 2kllA10 ASN 20 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 2kllA10 ASN 20 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2kllA10 ASP 21 H -0.08 0.28 -0.71 -0.55 8.40 7.34 2kllA10 ASP 21 HA -0.04 0.06 0.24 -0.75 4.63 4.13 2kllA10 ASP 21 HB2 -0.08 -0.02 -0.15 -0.04 2.71 2.42 2kllA10 ASP 21 HB3 -0.04 0.18 0.05 -0.04 2.70 2.85 2kllA10 GLN 22 H 0.01 -0.12 -0.79 -0.55 8.47 7.03 2kllA10 GLN 22 HA 0.02 0.10 0.77 -0.75 4.36 4.50 2kllA10 GLN 22 HB2 0.03 -0.16 -0.08 -0.04 2.15 1.91 2kllA10 GLN 22 HB3 0.03 0.17 0.03 -0.04 2.02 2.21 2kllA10 GLN 22 HG2 0.01 -0.07 -0.09 -0.04 2.40 2.21 2kllA10 GLN 22 HG3 0.00 0.20 -0.14 -0.04 2.39 2.42 2kllA10 GLN 22 HE21 0.01 -0.05 -0.52 -0.04 6.97 6.37 2kllA10 GLN 22 HE22 0.01 0.03 -0.16 -0.04 7.69 7.53 2kllA10 SER 23 H 0.04 0.57 0.31 -0.55 8.46 8.83 2kllA10 SER 23 HA 0.10 0.20 1.06 -0.75 4.49 5.09 2kllA10 SER 23 HB2 0.05 -0.05 -0.05 -0.04 3.95 3.85 2kllA10 SER 23 HB3 0.07 0.05 -0.04 -0.04 3.93 3.96 2kllA10 ILE 24 H 0.08 0.67 0.27 -0.55 8.25 8.72 2kllA10 ILE 24 HA -0.06 0.04 0.64 -0.75 4.18 4.05 2kllA10 ILE 24 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 2kllA10 ILE 24 HG12 0.13 0.34 0.02 -0.04 1.49 1.93 2kllA10 ILE 24 HG13 0.04 -0.03 -0.10 -0.04 1.21 1.08 2kllA10 ILE 24 HG23 -0.47 -0.01 -0.22 -0.04 0.93 0.19 2kllA10 ILE 24 HD13 0.19 -0.02 -0.28 -0.04 0.88 0.73 2kllA10 THR 25 H -0.10 0.53 0.40 -0.55 8.28 8.57 2kllA10 THR 25 HA 0.03 -0.01 0.80 -0.75 4.39 4.45 2kllA10 THR 25 HB 0.00 0.14 0.25 -0.04 4.32 4.68 2kllA10 THR 25 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 2kllA10 PHE 26 H 0.23 0.16 0.17 -0.55 8.34 8.34 2kllA10 PHE 26 HA -0.03 0.15 0.92 -0.75 4.62 4.91 2kllA10 PHE 26 HB2 -0.04 0.01 0.17 -0.04 3.15 3.24 2kllA10 PHE 26 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.97 2kllA10 PHE 26 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.16 2kllA10 PHE 26 HE2 -0.09 0.00 -0.06 -0.04 7.38 7.19 2kllA10 PHE 26 HZ -0.15 -0.03 -0.10 -0.04 7.32 7.00 2kllA10 ALA 27 H 0.01 0.48 0.24 -0.55 8.40 8.59 2kllA10 ALA 27 HA 0.03 0.04 0.58 -0.75 4.34 4.23 2kllA10 ALA 27 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 2kllA10 LEU 28 H -0.01 0.22 0.23 -0.55 8.37 8.26 2kllA10 LEU 28 HA -0.15 0.11 0.86 -0.75 4.35 4.42 2kllA10 LEU 28 HB2 -0.07 -0.02 0.20 -0.04 1.64 1.72 2kllA10 LEU 28 HB3 -0.16 0.08 0.02 -0.04 1.64 1.54 2kllA10 LEU 28 HG 0.00 0.05 -0.18 -0.04 1.64 1.48 2kllA10 LEU 28 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 2kllA10 LEU 28 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2kllA10 GLU 29 H -0.25 0.47 0.22 -0.55 8.60 8.50 2kllA10 GLU 29 HA -0.10 0.19 0.69 -0.75 4.29 4.32 2kllA10 GLU 29 HB2 -0.18 -0.04 0.20 -0.04 2.09 2.03 2kllA10 GLU 29 HB3 -0.10 -0.17 0.24 -0.04 1.99 1.91 2kllA10 GLU 29 HG2 -0.08 0.08 -0.16 -0.04 2.34 2.15 2kllA10 GLU 29 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.20 2kllA10 ASP 30 H -0.10 0.12 0.18 -0.55 8.40 8.05 2kllA10 ASP 30 HA -0.09 0.14 0.44 -0.75 4.63 4.36 2kllA10 ASP 30 HB2 -0.06 -0.07 0.12 -0.04 2.71 2.66 2kllA10 ASP 30 HB3 -0.05 0.05 0.07 -0.04 2.70 2.74 2kllA10 GLU 31 H -0.16 -0.30 -0.09 -0.55 8.60 7.51 2kllA10 GLU 31 HA -0.20 0.20 0.52 -0.75 4.29 4.06 2kllA10 GLU 31 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2kllA10 GLU 31 HB3 -0.04 0.11 -0.14 -0.04 1.99 1.88 2kllA10 GLU 31 HG2 -0.06 -0.12 -0.11 -0.04 2.34 2.02 2kllA10 GLU 31 HG3 -0.05 0.01 -0.22 -0.04 2.34 2.05 2kllA10 SER 32 H -0.22 -0.33 0.06 -0.55 8.46 7.43 2kllA10 SER 32 HA -0.10 0.22 0.76 -0.75 4.49 4.63 2kllA10 SER 32 HB2 -0.06 0.02 0.05 -0.04 3.95 3.93 2kllA10 SER 32 HB3 -0.10 -0.07 0.07 -0.04 3.93 3.79 2kllA10 TYR 33 H 0.06 0.19 0.12 -0.55 8.29 8.11 2kllA10 TYR 33 HA -0.09 0.22 1.00 -0.75 4.56 4.94 2kllA10 TYR 33 HB2 -0.10 -0.01 0.19 -0.04 3.06 3.09 2kllA10 TYR 33 HB3 -0.11 -0.01 0.02 -0.04 2.98 2.85 2kllA10 TYR 33 HD2 -0.15 -0.04 -0.04 -0.04 7.15 6.88 2kllA10 TYR 33 HE2 -0.39 -0.01 -0.06 -0.04 6.85 6.36 2kllA10 GLU 34 H -0.01 0.58 0.19 -0.55 8.60 8.82 2kllA10 GLU 34 HA -0.12 0.16 1.02 -0.75 4.29 4.59 2kllA10 GLU 34 HB2 0.06 0.02 0.14 -0.04 2.09 2.27 2kllA10 GLU 34 HB3 0.21 0.02 0.00 -0.04 1.99 2.19 2kllA10 GLU 34 HG2 0.01 -0.12 -0.27 -0.04 2.34 1.93 2kllA10 GLU 34 HG3 0.09 0.00 -0.06 -0.04 2.34 2.33 2kllA10 ILE 35 H -0.48 0.23 0.18 -0.55 8.25 7.63 2kllA10 ILE 35 HA -0.27 0.27 1.18 -0.75 4.18 4.61 2kllA10 ILE 35 HB -0.28 -0.03 0.18 -0.04 1.89 1.72 2kllA10 ILE 35 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 2kllA10 ILE 35 HG13 -0.07 -0.08 -0.41 -0.04 1.21 0.61 2kllA10 ILE 35 HG23 -0.65 0.01 -0.16 -0.04 0.93 0.09 2kllA10 ILE 35 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2kllA10 TYR 36 H -0.11 0.55 0.35 -0.55 8.29 8.53 2kllA10 TYR 36 HA 0.00 0.28 1.01 -0.75 4.56 5.10 2kllA10 TYR 36 HB2 -0.02 -0.05 0.01 -0.04 3.06 2.95 2kllA10 TYR 36 HB3 -0.00 0.09 0.11 -0.04 2.98 3.14 2kllA10 TYR 36 HD2 0.04 0.05 -0.08 -0.04 7.15 7.11 2kllA10 TYR 36 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.81 2kllA10 VAL 37 H 0.12 0.50 0.27 -0.55 8.24 8.59 2kllA10 VAL 37 HA 0.01 0.10 0.90 -0.75 4.13 4.39 2kllA10 VAL 37 HB 0.04 0.01 0.06 -0.04 2.12 2.19 2kllA10 VAL 37 HG13 0.04 0.02 -0.23 -0.04 0.97 0.75 2kllA10 VAL 37 HG23 0.04 0.00 -0.23 -0.04 0.95 0.71 2kllA10 GLU 38 H 0.02 0.52 0.41 -0.55 8.60 9.01 2kllA10 GLU 38 HA 0.02 0.19 0.94 -0.75 4.29 4.68 2kllA10 GLU 38 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 2kllA10 GLU 38 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 2kllA10 GLU 38 HG2 0.03 0.02 -0.19 -0.04 2.34 2.16 2kllA10 GLU 38 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 2kllA10 ASP 39 H 0.01 0.15 0.15 -0.55 8.40 8.17 2kllA10 ASP 39 HA 0.01 0.14 0.84 -0.75 4.63 4.87 2kllA10 ASP 39 HB2 0.00 0.01 -0.00 -0.04 2.71 2.68 2kllA10 ASP 39 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 2kllA10 LEU 40 H 0.01 0.27 0.12 -0.55 8.37 8.21 2kllA10 LEU 40 HA 0.01 0.06 0.57 -0.75 4.35 4.23 2kllA10 LEU 40 HB2 0.01 0.10 0.18 -0.04 1.64 1.88 2kllA10 LEU 40 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 2kllA10 LEU 40 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 2kllA10 LEU 40 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 2kllA10 LEU 40 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 2kllA10 LYS 41 H 0.00 0.22 0.10 -0.55 8.42 8.19 2kllA10 LYS 41 HA -0.00 0.17 0.90 -0.75 4.32 4.63 2kllA10 LYS 41 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 2kllA10 LYS 41 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.71 2kllA10 LYS 41 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 2kllA10 LYS 41 HG3 -0.00 0.04 -0.40 -0.04 1.46 1.06 2kllA10 LYS 41 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2kllA10 LYS 41 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2kllA10 LYS 41 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2kllA10 LYS 41 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2kllA10 LYS 42 H -0.00 0.18 0.06 -0.55 8.42 8.10 2kllA10 LYS 42 HA 0.00 0.03 0.37 -0.75 4.32 3.97 2kllA10 LYS 42 HB2 0.00 0.10 -0.16 -0.04 1.87 1.77 2kllA10 LYS 42 HB3 0.00 0.04 0.08 -0.04 1.79 1.88 2kllA10 LYS 42 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.32 2kllA10 LYS 42 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 2kllA10 LYS 42 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2kllA10 LYS 42 HD3 -0.00 -0.00 0.06 -0.04 1.68 1.70 2kllA10 LYS 42 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2kllA10 LYS 42 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2kllA10 ASP 43 H 0.00 0.28 0.31 -0.55 8.40 8.45 2kllA10 ASP 43 HA 0.01 0.11 0.69 -0.75 4.63 4.69 2kllA10 ASP 43 HB2 0.00 0.05 -0.13 -0.04 2.71 2.59 2kllA10 ASP 43 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 2kllA10 GLU 44 H 0.01 0.21 -0.02 -0.55 8.60 8.25 2kllA10 GLU 44 HA 0.01 0.16 0.95 -0.75 4.29 4.65 2kllA10 GLU 44 HB2 0.01 -0.09 0.05 -0.04 2.09 2.02 2kllA10 GLU 44 HB3 0.01 0.08 -0.00 -0.04 1.99 2.03 2kllA10 GLU 44 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2kllA10 GLU 44 HG3 0.00 0.22 -0.15 -0.04 2.34 2.37 2kllA10 LYS 45 H 0.01 0.14 0.13 -0.55 8.42 8.15 2kllA10 LYS 45 HA 0.02 0.10 0.66 -0.75 4.32 4.34 2kllA10 LYS 45 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 2kllA10 LYS 45 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 2kllA10 LYS 45 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 2kllA10 LYS 45 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2kllA10 LYS 45 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2kllA10 LYS 45 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2kllA10 LYS 45 HE2 0.01 0.02 -0.13 -0.04 2.99 2.85 2kllA10 LYS 45 HE3 0.01 0.08 -0.46 -0.04 2.99 2.58 2kllA10 LYS 46 H 0.03 0.14 0.12 -0.55 8.42 8.15 2kllA10 LYS 46 HA 0.04 0.20 0.83 -0.75 4.32 4.63 2kllA10 LYS 46 HB2 0.05 0.02 -0.08 -0.04 1.87 1.81 2kllA10 LYS 46 HB3 0.06 -0.02 -0.00 -0.04 1.79 1.78 2kllA10 LYS 46 HG2 0.03 0.05 -0.42 -0.04 1.46 1.07 2kllA10 LYS 46 HG3 0.04 -0.00 -0.18 -0.04 1.46 1.28 2kllA10 LYS 46 HD2 0.03 -0.05 -0.13 -0.04 1.69 1.50 2kllA10 LYS 46 HD3 0.03 0.15 -0.11 -0.04 1.68 1.71 2kllA10 LYS 46 HE2 0.02 -0.03 -0.18 -0.04 2.99 2.76 2kllA10 LYS 46 HE3 0.02 0.02 -0.32 -0.04 2.99 2.67 2kllA10 ASP 47 H 0.08 0.11 0.12 -0.55 8.40 8.16 2kllA10 ASP 47 HA 0.05 0.12 0.66 -0.75 4.63 4.70 2kllA10 ASP 47 HB2 0.12 -0.00 0.16 -0.04 2.71 2.95 2kllA10 ASP 47 HB3 0.29 0.00 0.30 -0.04 2.70 3.26 2kllA10 LYS 48 H 0.01 0.18 0.21 -0.55 8.42 8.27 2kllA10 LYS 48 HA 0.01 0.13 0.80 -0.75 4.32 4.50 2kllA10 LYS 48 HB2 0.00 -0.00 0.11 -0.04 1.87 1.93 2kllA10 LYS 48 HB3 -0.02 0.01 -0.10 -0.04 1.79 1.65 2kllA10 LYS 48 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 2kllA10 LYS 48 HG3 0.02 -0.01 -0.26 -0.04 1.46 1.17 2kllA10 LYS 48 HD2 0.04 0.09 -0.48 -0.04 1.69 1.30 2kllA10 LYS 48 HD3 0.03 0.07 -0.23 -0.04 1.68 1.51 2kllA10 LYS 48 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.84 2kllA10 LYS 48 HE3 0.05 -0.03 -0.13 -0.04 2.99 2.83 2kllA10 VAL 49 H -0.08 0.55 0.39 -0.55 8.24 8.56 2kllA10 VAL 49 HA -0.20 0.20 0.90 -0.75 4.13 4.28 2kllA10 VAL 49 HB -0.48 -0.03 -0.06 -0.04 2.12 1.51 2kllA10 VAL 49 HG13 -0.16 -0.02 0.07 -0.04 0.97 0.81 2kllA10 VAL 49 HG23 -0.28 -0.01 -0.53 -0.04 0.95 0.09 2kllA10 LEU 50 H -0.15 0.58 0.18 -0.55 8.37 8.43 2kllA10 LEU 50 HA -0.13 0.05 0.73 -0.75 4.35 4.24 2kllA10 LEU 50 HB2 -0.08 -0.03 0.11 -0.04 1.64 1.60 2kllA10 LEU 50 HB3 -0.09 0.20 0.31 -0.04 1.64 2.03 2kllA10 LEU 50 HG -0.05 -0.01 -0.27 -0.04 1.64 1.27 2kllA10 LEU 50 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 2kllA10 LEU 50 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2kllA10 LEU 51 H -0.33 0.55 0.50 -0.55 8.37 8.54 2kllA10 LEU 51 HA -0.17 0.39 1.13 -0.75 4.35 4.95 2kllA10 LEU 51 HB2 -0.79 -0.03 0.07 -0.04 1.64 0.84 2kllA10 LEU 51 HB3 -0.29 -0.01 0.03 -0.04 1.64 1.33 2kllA10 LEU 51 HG -0.25 0.08 -0.00 -0.04 1.64 1.43 2kllA10 LEU 51 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2kllA10 LEU 51 HD23 -0.18 -0.03 -0.42 -0.04 0.89 0.22 2kllA10 SER 52 H -0.11 0.50 0.45 -0.55 8.46 8.75 2kllA10 SER 52 HA -0.08 0.28 1.14 -0.75 4.49 5.07 2kllA10 SER 52 HB2 0.12 -0.05 0.08 -0.04 3.95 4.07 2kllA10 SER 52 HB3 -0.12 0.03 0.10 -0.04 3.93 3.91 2kllA10 TYR 53 H 0.04 0.52 0.39 -0.55 8.29 8.68 2kllA10 TYR 53 HA 0.13 0.32 1.07 -0.75 4.56 5.33 2kllA10 TYR 53 HB2 0.03 -0.08 0.16 -0.04 3.06 3.12 2kllA10 TYR 53 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 2kllA10 TYR 53 HD2 0.17 0.09 -0.04 -0.04 7.15 7.33 2kllA10 TYR 53 HE2 0.21 -0.01 -0.11 -0.04 6.85 6.91 2kllA10 TYR 54 H 0.37 0.66 0.30 -0.55 8.29 9.06 2kllA10 TYR 54 HA 0.11 0.09 0.84 -0.75 4.56 4.84 2kllA10 TYR 54 HB2 0.17 -0.08 -0.10 -0.04 3.06 3.01 2kllA10 TYR 54 HB3 0.03 0.09 -0.07 -0.04 2.98 2.99 2kllA10 TYR 54 HD2 0.13 0.01 -0.42 -0.04 7.15 6.83 2kllA10 TYR 54 HE2 0.05 0.03 -0.16 -0.04 6.85 6.73 2kllA10 GLU 55 H 0.13 0.25 0.18 -0.55 8.60 8.60 2kllA10 GLU 55 HA 0.07 0.17 0.92 -0.75 4.29 4.69 2kllA10 GLU 55 HB2 0.03 0.03 0.08 -0.04 2.09 2.18 2kllA10 GLU 55 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2kllA10 GLU 55 HG2 0.03 0.01 -0.27 -0.04 2.34 2.07 2kllA10 GLU 55 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2kllA10 SER 56 H 0.03 0.18 0.15 -0.55 8.46 8.27 2kllA10 SER 56 HA -0.01 0.22 0.94 -0.75 4.49 4.89 2kllA10 SER 56 HB2 -0.02 0.05 -0.05 -0.04 3.95 3.89 2kllA10 SER 56 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2kllA10 GLN 57 H -0.00 0.30 0.16 -0.55 8.47 8.38 2kllA10 GLN 57 HA 0.03 0.11 0.93 -0.75 4.36 4.68 2kllA10 GLN 57 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.06 2kllA10 GLN 57 HB3 0.01 0.03 -0.13 -0.04 2.02 1.89 2kllA10 GLN 57 HG2 -0.01 0.02 0.07 -0.04 2.40 2.43 2kllA10 GLN 57 HG3 -0.02 0.00 -0.03 -0.04 2.39 2.31 2kllA10 GLN 57 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 2kllA10 GLN 57 HE22 -0.02 0.05 -0.04 -0.04 7.69 7.65 2kllA10 HIS 58 H 0.10 0.11 0.09 -0.55 8.41 8.17 2kllA10 HIS 58 HA -0.01 0.23 0.83 -0.75 4.63 4.93 2kllA10 HIS 58 HB2 -0.01 -0.03 -0.02 -0.04 3.26 3.16 2kllA10 HIS 58 HB3 -0.00 -0.08 0.06 -0.04 3.20 3.13 2kllA10 HIS 58 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.89 2kllA10 HIS 58 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 2kllA10 PRO 59 HA -0.12 -0.02 0.40 -0.51 4.44 4.19 2kllA10 PRO 59 HB2 -0.15 0.04 -0.04 -0.04 2.28 2.10 2kllA10 PRO 59 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 2kllA10 PRO 59 HG2 -0.30 0.05 0.06 -0.04 2.03 1.80 2kllA10 PRO 59 HG3 -0.13 0.04 0.05 -0.04 2.03 1.95 2kllA10 PRO 59 HD2 -0.34 0.08 0.24 -0.04 3.68 3.62 2kllA10 PRO 59 HD3 -0.11 0.25 0.20 -0.04 3.65 3.94 2kllA10 SER 60 H -0.08 0.07 0.15 -0.55 8.46 8.06 2kllA10 SER 60 HA -0.03 -0.02 0.36 -0.75 4.49 4.04 2kllA10 SER 60 HB2 -0.06 -0.04 -0.04 -0.04 3.95 3.77 2kllA10 SER 60 HB3 -0.09 0.22 0.03 -0.04 3.93 4.05 2kllA10 ASN 61 H 0.00 -0.11 0.06 -0.55 8.53 7.94 2kllA10 ASN 61 HA 0.06 0.12 0.45 -0.75 4.76 4.63 2kllA10 ASN 61 HB2 0.34 0.23 -0.33 -0.04 2.88 3.08 2kllA10 ASN 61 HB3 0.16 -0.01 -0.18 -0.04 2.79 2.71 2kllA10 ASN 61 HD21 0.06 -0.10 -0.56 -0.04 7.03 6.39 2kllA10 ASN 61 HD22 0.03 -0.02 -0.19 -0.04 7.74 7.53 2kllA10 GLU 62 H 0.02 0.00 0.12 -0.55 8.60 8.19 2kllA10 GLU 62 HA 0.01 -0.03 0.43 -0.75 4.29 3.94 2kllA10 GLU 62 HB2 0.01 -0.09 -0.04 -0.04 2.09 1.93 2kllA10 GLU 62 HB3 0.01 0.20 0.03 -0.04 1.99 2.20 2kllA10 GLU 62 HG2 0.01 0.13 -0.13 -0.04 2.34 2.31 2kllA10 GLU 62 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 2kllA10 SER 63 H 0.02 0.02 0.10 -0.55 8.46 8.06 2kllA10 SER 63 HA 0.02 0.08 0.40 -0.75 4.49 4.24 2kllA10 SER 63 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2kllA10 SER 63 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 2kllA10 GLY 64 H 0.01 -0.03 0.22 -0.55 8.43 8.08 2kllA10 GLY 64 HA2 0.00 0.17 0.67 -0.51 4.01 4.34 2kllA10 GLY 64 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 2kllA10 ASP 65 H 0.00 -0.10 0.15 -0.55 8.40 7.90 2kllA10 ASP 65 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 2kllA10 ASP 65 HB2 -0.00 0.23 0.07 -0.04 2.71 2.97 2kllA10 ASP 65 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2kllA10 GLY 66 H 0.00 0.07 0.09 -0.55 8.43 8.03 2kllA10 GLY 66 HA2 -0.00 0.11 0.48 -0.51 4.01 4.09 2kllA10 GLY 66 HA3 0.00 0.08 0.27 -0.51 4.01 3.85 2kllA10 VAL 67 H -0.00 0.11 0.18 -0.55 8.24 7.98 2kllA10 VAL 67 HA -0.00 0.13 0.86 -0.75 4.13 4.36 2kllA10 VAL 67 HB -0.00 0.00 0.02 -0.04 2.12 2.09 2kllA10 VAL 67 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 2kllA10 VAL 67 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 2kllA10 ASP 68 H -0.00 0.11 0.11 -0.55 8.40 8.07 2kllA10 ASP 68 HA -0.00 0.03 0.37 -0.75 4.63 4.27 2kllA10 ASP 68 HB2 -0.01 0.21 -0.05 -0.04 2.71 2.82 2kllA10 ASP 68 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 2kllA10 GLY 69 H -0.00 0.22 0.15 -0.55 8.43 8.24 2kllA10 GLY 69 HA2 -0.00 0.08 0.71 -0.51 4.01 4.29 2kllA10 GLY 69 HA3 0.00 0.06 0.25 -0.51 4.01 3.81 2kllA10 LYS 70 H 0.00 0.10 0.14 -0.55 8.42 8.11 2kllA10 LYS 70 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2kllA10 LYS 70 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2kllA10 LYS 70 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2kllA10 LYS 70 HG2 0.01 -0.10 0.11 -0.04 1.46 1.44 2kllA10 LYS 70 HG3 0.03 0.17 0.14 -0.04 1.46 1.76 2kllA10 LYS 70 HD2 0.07 -0.17 -0.00 -0.04 1.69 1.55 2kllA10 LYS 70 HD3 0.03 0.04 -0.10 -0.04 1.68 1.60 2kllA10 LYS 70 HE2 -0.01 -0.00 -0.26 -0.04 2.99 2.68 2kllA10 LYS 70 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2kllA10 MET 71 H 0.01 0.08 0.18 -0.55 8.47 8.19 2kllA10 MET 71 HA -0.00 0.09 0.54 -0.75 4.52 4.39 2kllA10 MET 71 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 2kllA10 MET 71 HB3 0.04 0.02 0.11 -0.04 2.03 2.16 2kllA10 MET 71 HG2 0.02 -0.07 0.13 -0.04 2.63 2.67 2kllA10 MET 71 HG3 0.02 0.00 -0.08 -0.04 2.56 2.46 2kllA10 MET 71 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2kllA10 LEU 72 H -0.01 0.16 0.24 -0.55 8.37 8.21 2kllA10 LEU 72 HA 0.08 0.19 0.96 -0.75 4.35 4.82 2kllA10 LEU 72 HB2 0.05 -0.04 0.23 -0.04 1.64 1.84 2kllA10 LEU 72 HB3 0.14 0.05 0.11 -0.04 1.64 1.89 2kllA10 LEU 72 HG -0.00 0.07 0.03 -0.04 1.64 1.70 2kllA10 LEU 72 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.80 2kllA10 LEU 72 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 2kllA10 MET 73 H 0.16 0.44 0.28 -0.55 8.47 8.81 2kllA10 MET 73 HA 0.18 0.18 0.58 -0.75 4.52 4.71 2kllA10 MET 73 HB2 0.21 -0.01 -0.00 -0.04 2.15 2.31 2kllA10 MET 73 HB3 0.29 -0.08 0.01 -0.04 2.03 2.21 2kllA10 MET 73 HG2 -0.05 0.01 -0.11 -0.04 2.63 2.43 2kllA10 MET 73 HG3 0.08 -0.03 -0.26 -0.04 2.56 2.30 2kllA10 MET 73 HE3 -0.08 -0.02 -0.30 -0.04 2.10 1.66 2kllA10 VAL 74 H 0.27 0.23 0.41 -0.55 8.24 8.61 2kllA10 VAL 74 HA 0.19 0.30 1.02 -0.75 4.13 4.88 2kllA10 VAL 74 HB 0.14 -0.00 -0.12 -0.04 2.12 2.09 2kllA10 VAL 74 HG13 0.44 0.04 -0.08 -0.04 0.97 1.33 2kllA10 VAL 74 HG23 -0.14 0.00 -0.03 -0.04 0.95 0.74 2kllA10 THR 75 H 0.09 0.59 0.39 -0.55 8.28 8.81 2kllA10 THR 75 HA 0.00 0.29 1.09 -0.75 4.39 5.01 2kllA10 THR 75 HB -0.08 0.03 0.03 -0.04 4.32 4.26 2kllA10 THR 75 HG23 -0.48 0.05 -0.19 -0.04 1.22 0.56 2kllA10 LEU 76 H 0.05 0.26 0.19 -0.55 8.37 8.32 2kllA10 LEU 76 HA -0.09 0.24 0.95 -0.75 4.35 4.70 2kllA10 LEU 76 HB2 -0.14 -0.04 0.11 -0.04 1.64 1.52 2kllA10 LEU 76 HB3 -0.23 -0.00 -0.06 -0.04 1.64 1.31 2kllA10 LEU 76 HG -0.05 0.04 -0.10 -0.04 1.64 1.48 2kllA10 LEU 76 HD13 -0.74 -0.01 -0.11 -0.04 0.93 0.03 2kllA10 LEU 76 HD23 -0.07 0.04 -0.39 -0.04 0.89 0.43 2kllA10 SER 77 H -0.08 0.73 0.16 -0.55 8.46 8.73 2kllA10 SER 77 HA -0.11 0.15 1.02 -0.75 4.49 4.79 2kllA10 SER 77 HB2 0.01 -0.05 -0.07 -0.04 3.95 3.80 2kllA10 SER 77 HB3 -0.06 0.04 0.21 -0.04 3.93 4.08 2kllA10 PRO 78 HA -0.28 0.03 0.54 -0.51 4.44 4.22 2kllA10 PRO 78 HB2 -0.32 0.04 -0.02 -0.04 2.28 1.94 2kllA10 PRO 78 HB3 -0.85 -0.02 0.01 -0.04 2.02 1.13 2kllA10 PRO 78 HG2 -0.20 0.02 -0.10 -0.04 2.03 1.71 2kllA10 PRO 78 HG3 -0.41 -0.01 -0.07 -0.04 2.03 1.50 2kllA10 PRO 78 HD2 -0.17 0.21 0.09 -0.04 3.68 3.77 2kllA10 PRO 78 HD3 -0.30 0.12 -0.12 -0.04 3.65 3.31 2kllA10 THR 79 H -0.17 0.13 -0.46 -0.55 8.28 7.23 2kllA10 THR 79 HA -0.09 0.24 0.83 -0.75 4.39 4.61 2kllA10 THR 79 HB 0.00 -0.07 0.14 -0.04 4.32 4.36 2kllA10 THR 79 HG23 -0.14 0.03 -0.21 -0.04 1.22 0.86 2kllA10 LYS 80 H -0.02 0.02 0.08 -0.55 8.42 7.95 2kllA10 LYS 80 HA -0.13 0.22 0.64 -0.75 4.32 4.29 2kllA10 LYS 80 HB2 -0.09 -0.17 0.18 -0.04 1.87 1.76 2kllA10 LYS 80 HB3 -0.09 0.06 0.05 -0.04 1.79 1.77 2kllA10 LYS 80 HG2 -0.02 -0.06 0.10 -0.04 1.46 1.44 2kllA10 LYS 80 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2kllA10 LYS 80 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.60 2kllA10 LYS 80 HD3 -0.06 0.04 -0.27 -0.04 1.68 1.34 2kllA10 LYS 80 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2kllA10 LYS 80 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2kllA10 ASP 81 H -0.19 -0.03 0.10 -0.55 8.40 7.74 2kllA10 ASP 81 HA -0.82 0.23 0.64 -0.75 4.63 3.92 2kllA10 ASP 81 HB2 -0.51 -0.10 0.11 -0.04 2.71 2.16 2kllA10 ASP 81 HB3 -0.46 0.07 -0.00 -0.04 2.70 2.27 2kllA10 PHE 82 H -0.22 -0.09 -0.03 -0.55 8.34 7.45 2kllA10 PHE 82 HA -0.13 0.05 -0.08 -0.75 4.62 3.70 2kllA10 PHE 82 HB2 -0.17 -0.07 -0.08 -0.04 3.15 2.80 2kllA10 PHE 82 HB3 -0.13 0.03 -0.32 -0.04 3.06 2.60 2kllA10 PHE 82 HD2 -0.11 -0.10 -0.06 -0.04 7.28 6.96 2kllA10 PHE 82 HE2 0.01 0.02 0.03 -0.04 7.38 7.41 2kllA10 PHE 82 HZ 0.05 0.05 0.01 -0.04 7.32 7.39 2kllA10 TRP 83 H 0.20 0.53 0.27 -0.55 7.97 8.43 2kllA10 TRP 83 HA -0.13 0.20 0.94 -0.75 4.62 4.88 2kllA10 TRP 83 HB2 -0.19 -0.01 0.13 -0.04 3.23 3.12 2kllA10 TRP 83 HB3 -0.40 0.04 0.04 -0.04 3.23 2.87 2kllA10 TRP 83 HD1 -0.15 -0.07 -0.13 -0.04 7.22 6.83 2kllA10 TRP 83 HE1 -0.06 -0.03 -0.06 -0.04 10.20 10.00 2kllA10 TRP 83 HE3 -0.01 -0.15 0.06 -0.04 7.59 7.46 2kllA10 TRP 83 HZ2 -0.02 -0.05 0.01 -0.04 7.44 7.33 2kllA10 TRP 83 HZ3 -0.04 0.10 -0.04 -0.04 7.13 7.11 2kllA10 TRP 83 HH2 -0.03 -0.08 0.01 -0.04 7.19 7.05 2kllA10 LEU 84 H 0.05 0.41 0.27 -0.55 8.37 8.55 2kllA10 LEU 84 HA -0.00 -0.04 0.47 -0.75 4.35 4.02 2kllA10 LEU 84 HB2 -0.00 0.30 0.32 -0.04 1.64 2.21 2kllA10 LEU 84 HB3 0.12 -0.03 0.02 -0.04 1.64 1.72 2kllA10 LEU 84 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 2kllA10 LEU 84 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.64 2kllA10 LEU 84 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.59 2kllA10 HIS 85 H 0.13 0.52 0.35 -0.55 8.41 8.86 2kllA10 HIS 85 HA 0.11 0.38 1.00 -0.75 4.63 5.38 2kllA10 HIS 85 HB2 0.13 0.06 0.15 -0.04 3.26 3.55 2kllA10 HIS 85 HB3 0.05 -0.08 -0.06 -0.04 3.20 3.08 2kllA10 HIS 85 HD2 -0.06 -0.05 -0.40 -0.04 6.97 6.41 2kllA10 HIS 85 HE1 0.23 0.07 -0.00 -0.04 7.75 8.01 2kllA10 ALA 86 H 0.27 0.37 0.17 -0.55 8.40 8.66 2kllA10 ALA 86 HA 0.16 0.13 0.91 -0.75 4.34 4.78 2kllA10 ALA 86 HB3 0.26 0.00 -0.07 -0.04 1.41 1.57 2kllA10 ASN 87 H 0.09 0.68 0.29 -0.55 8.53 9.05 2kllA10 ASN 87 HA 0.03 0.12 0.74 -0.75 4.76 4.89 2kllA10 ASN 87 HB2 0.03 0.06 0.26 -0.04 2.88 3.19 2kllA10 ASN 87 HB3 -0.01 -0.14 0.10 -0.04 2.79 2.70 2kllA10 ASN 87 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 2kllA10 ASN 87 HD22 -0.05 0.05 -0.04 -0.04 7.74 7.67 2kllA10 ASN 88 H 0.01 0.29 0.19 -0.55 8.53 8.47 2kllA10 ASN 88 HA -0.02 0.10 0.40 -0.75 4.76 4.48 2kllA10 ASN 88 HB2 0.03 0.04 0.07 -0.04 2.88 2.98 2kllA10 ASN 88 HB3 -0.02 0.01 0.04 -0.04 2.79 2.79 2kllA10 ASN 88 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2kllA10 ASN 88 HD22 0.03 0.03 0.00 -0.04 7.74 7.77 2kllA10 LYS 89 H -0.06 -0.05 -0.58 -0.55 8.42 7.17 2kllA10 LYS 89 HA -0.11 0.16 0.48 -0.75 4.32 4.09 2kllA10 LYS 89 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.78 2kllA10 LYS 89 HB3 -0.05 0.07 0.01 -0.04 1.79 1.78 2kllA10 LYS 89 HG2 -0.04 0.06 -0.00 -0.04 1.46 1.43 2kllA10 LYS 89 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 2kllA10 LYS 89 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 2kllA10 LYS 89 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.64 2kllA10 LYS 89 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 2kllA10 LYS 89 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2kllA10 GLU 90 H -0.07 0.06 -0.02 -0.55 8.60 8.02 2kllA10 GLU 90 HA -0.05 0.28 0.85 -0.75 4.29 4.61 2kllA10 GLU 90 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2kllA10 GLU 90 HB3 0.03 0.04 0.15 -0.04 1.99 2.16 2kllA10 GLU 90 HG2 -0.00 0.09 -0.06 -0.04 2.34 2.33 2kllA10 GLU 90 HG3 -0.02 -0.09 -0.17 -0.04 2.34 2.01 2kllA10 HIS 91 H -0.21 0.09 -0.30 -0.55 8.41 7.44 2kllA10 HIS 91 HA 0.05 0.04 0.29 -0.75 4.63 4.25 2kllA10 HIS 91 HB2 0.05 0.17 -0.07 -0.04 3.26 3.36 2kllA10 HIS 91 HB3 0.05 0.03 0.26 -0.04 3.20 3.51 2kllA10 HIS 91 HD2 0.05 -0.07 -0.01 -0.04 6.97 6.89 2kllA10 HIS 91 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 2kllA10 SER 92 H 0.06 0.13 -0.11 -0.55 8.46 7.99 2kllA10 SER 92 HA 0.09 0.18 1.02 -0.75 4.49 5.03 2kllA10 SER 92 HB2 0.03 -0.09 0.00 -0.04 3.95 3.85 2kllA10 SER 92 HB3 0.01 0.07 0.02 -0.04 3.93 4.00 2kllA10 VAL 93 H 0.05 0.30 0.11 -0.55 8.24 8.15 2kllA10 VAL 93 HA 0.09 0.18 0.98 -0.75 4.13 4.63 2kllA10 VAL 93 HB 0.04 -0.02 -0.07 -0.04 2.12 2.03 2kllA10 VAL 93 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 2kllA10 VAL 93 HG23 0.05 -0.02 -0.28 -0.04 0.95 0.66 2kllA10 GLU 94 H 0.11 0.75 0.35 -0.55 8.60 9.26 2kllA10 GLU 94 HA -0.01 0.09 0.71 -0.75 4.29 4.33 2kllA10 GLU 94 HB2 -0.08 0.05 0.01 -0.04 2.09 2.03 2kllA10 GLU 94 HB3 0.01 0.05 -0.14 -0.04 1.99 1.86 2kllA10 GLU 94 HG2 0.29 0.03 -0.07 -0.04 2.34 2.54 2kllA10 GLU 94 HG3 0.23 -0.01 -0.10 -0.04 2.34 2.42 2kllA10 LEU 95 H -0.17 0.13 0.11 -0.55 8.37 7.89 2kllA10 LEU 95 HA 0.05 0.30 0.81 -0.75 4.35 4.75 2kllA10 LEU 95 HB2 -0.03 -0.00 -0.27 -0.04 1.64 1.30 2kllA10 LEU 95 HB3 -0.06 -0.00 -0.16 -0.04 1.64 1.38 2kllA10 LEU 95 HG -0.44 -0.02 0.09 -0.04 1.64 1.23 2kllA10 LEU 95 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.64 2kllA10 LEU 95 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2kllA10 HIS 96 H 0.32 0.71 0.34 -0.55 8.41 9.23 2kllA10 HIS 96 HA 0.27 0.11 0.75 -0.75 4.63 5.01 2kllA10 HIS 96 HB2 0.19 0.02 -0.05 -0.04 3.26 3.38 2kllA10 HIS 96 HB3 0.07 0.05 -0.06 -0.04 3.20 3.21 2kllA10 HIS 96 HD2 0.02 0.04 -0.41 -0.04 6.97 6.57 2kllA10 HIS 96 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2kllA10 LYS 97 H 0.14 0.17 0.13 -0.55 8.42 8.31 2kllA10 LYS 97 HA -0.13 0.15 0.68 -0.75 4.32 4.27 2kllA10 LYS 97 HB2 -1.72 -0.11 -0.01 -0.04 1.87 -0.01 2kllA10 LYS 97 HB3 -0.58 0.01 0.12 -0.04 1.79 1.30 2kllA10 LYS 97 HG2 -0.21 0.06 -0.33 -0.04 1.46 0.94 2kllA10 LYS 97 HG3 -0.39 0.05 -0.10 -0.04 1.46 0.98 2kllA10 LYS 97 HD2 -0.63 -0.11 -0.01 -0.04 1.69 0.89 2kllA10 LYS 97 HD3 -0.37 0.00 -0.04 -0.04 1.68 1.23 2kllA10 LYS 97 HE2 -0.13 0.02 -0.10 -0.04 2.99 2.74 2kllA10 LYS 97 HE3 -0.20 0.03 -0.05 -0.04 2.99 2.74 2kllA10 CYS 98 H 0.21 0.27 0.13 -0.55 8.50 8.56 2kllA10 CYS 98 HA 0.03 0.14 0.78 -0.75 4.58 4.77 2kllA10 CYS 98 HB2 0.15 0.12 -0.04 -0.04 2.97 3.15 2kllA10 CYS 98 HB3 0.02 -0.12 0.10 -0.04 2.97 2.93 2kllA10 GLU 99 H 0.03 0.06 0.07 -0.55 8.60 8.21 2kllA10 GLU 99 HA 0.05 0.05 0.33 -0.75 4.29 3.96 2kllA10 GLU 99 HB2 0.01 0.07 0.00 -0.04 2.09 2.13 2kllA10 GLU 99 HB3 0.02 -0.07 0.14 -0.04 1.99 2.03 2kllA10 GLU 99 HG2 0.00 -0.03 0.09 -0.04 2.34 2.35 2kllA10 GLU 99 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2kllA10 LYS 100 H 0.05 0.05 0.11 -0.55 8.42 8.07 2kllA10 LYS 100 HA 0.13 0.11 0.37 -0.75 4.32 4.17 2kllA10 LYS 100 HB2 0.06 -0.01 0.12 -0.04 1.87 2.00 2kllA10 LYS 100 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 2kllA10 LYS 100 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.43 2kllA10 LYS 100 HG3 0.01 -0.02 -0.24 -0.04 1.46 1.18 2kllA10 LYS 100 HD2 0.05 0.03 0.09 -0.04 1.69 1.81 2kllA10 LYS 100 HD3 0.12 0.00 0.03 -0.04 1.68 1.79 2kllA10 LYS 100 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2kllA10 LYS 100 HE3 0.09 0.03 0.01 -0.04 2.99 3.08 2kllA10 PRO 101 HA -0.04 -0.01 0.33 -0.51 4.44 4.21 2kllA10 PRO 101 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 2kllA10 PRO 101 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 2kllA10 PRO 101 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.94 2kllA10 PRO 101 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2kllA10 PRO 101 HD2 0.01 -0.13 0.01 -0.04 3.68 3.52 2kllA10 PRO 101 HD3 0.00 0.12 0.09 -0.04 3.65 3.82 2kllA10 LEU 102 H -0.13 0.10 0.31 -0.55 8.37 8.11 2kllA10 LEU 102 HA -0.29 0.11 0.37 -0.75 4.35 3.79 2kllA10 LEU 102 HB2 -0.04 -0.09 0.11 -0.04 1.64 1.57 2kllA10 LEU 102 HB3 -0.68 0.02 0.01 -0.04 1.64 0.95 2kllA10 LEU 102 HG -0.46 0.14 0.18 -0.04 1.64 1.46 2kllA10 LEU 102 HD13 -0.62 -0.02 -0.00 -0.04 0.93 0.24 2kllA10 LEU 102 HD23 -1.79 0.01 0.01 -0.04 0.89 -0.93 2kllA10 PRO 103 HA -0.02 0.14 0.51 -0.51 4.44 4.56 2kllA10 PRO 103 HB2 -0.04 -0.18 0.06 -0.04 2.28 2.08 2kllA10 PRO 103 HB3 -0.06 0.11 0.09 -0.04 2.02 2.12 2kllA10 PRO 103 HG2 0.07 -0.07 -0.07 -0.04 2.03 1.92 2kllA10 PRO 103 HG3 -0.10 0.08 0.00 -0.04 2.03 1.97 2kllA10 PRO 103 HD2 -0.14 0.09 0.16 -0.04 3.68 3.76 2kllA10 PRO 103 HD3 -0.06 0.26 0.16 -0.04 3.65 3.97 2kllA10 ASP 104 H -0.01 0.19 0.17 -0.55 8.40 8.20 2kllA10 ASP 104 HA 0.09 0.16 0.43 -0.75 4.63 4.56 2kllA10 ASP 104 HB2 -0.02 0.04 0.06 -0.04 2.71 2.74 2kllA10 ASP 104 HB3 -0.03 0.06 0.12 -0.04 2.70 2.82 2kllA10 GLN 105 H -0.02 0.04 -0.39 -0.55 8.47 7.55 2kllA10 GLN 105 HA -0.11 0.13 0.61 -0.75 4.36 4.23 2kllA10 GLN 105 HB2 0.02 0.00 0.02 -0.04 2.15 2.16 2kllA10 GLN 105 HB3 0.06 -0.02 0.19 -0.04 2.02 2.21 2kllA10 GLN 105 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2kllA10 GLN 105 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 2kllA10 GLN 105 HE21 0.04 0.21 0.17 -0.04 6.97 7.36 2kllA10 GLN 105 HE22 0.00 -0.14 0.09 -0.04 7.69 7.60 2kllA10 ALA 106 H -0.16 0.31 -0.58 -0.55 8.40 7.42 2kllA10 ALA 106 HA -0.39 0.34 0.89 -0.75 4.34 4.42 2kllA10 ALA 106 HB3 -0.51 0.01 0.03 -0.04 1.41 0.90 2kllA10 PHE 107 H -0.24 0.09 -0.10 -0.55 8.34 7.54 2kllA10 PHE 107 HA -0.25 0.27 0.88 -0.75 4.62 4.77 2kllA10 PHE 107 HB2 -0.22 0.00 0.13 -0.04 3.15 3.03 2kllA10 PHE 107 HB3 -0.15 -0.05 -0.03 -0.04 3.06 2.79 2kllA10 PHE 107 HD2 -0.31 -0.02 -0.12 -0.04 7.28 6.79 2kllA10 PHE 107 HE2 -1.02 0.05 -0.21 -0.04 7.38 6.16 2kllA10 PHE 107 HZ -0.51 -0.03 -0.05 -0.04 7.32 6.70 2kllA10 PHE 108 H 0.15 0.58 0.39 -0.55 8.34 8.91 2kllA10 PHE 108 HA 0.12 0.07 1.06 -0.75 4.62 5.12 2kllA10 PHE 108 HB2 0.22 0.00 0.05 -0.04 3.15 3.38 2kllA10 PHE 108 HB3 0.24 0.05 -0.15 -0.04 3.06 3.15 2kllA10 PHE 108 HD2 0.04 0.03 -0.13 -0.04 7.28 7.19 2kllA10 PHE 108 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 2kllA10 PHE 108 HZ 0.01 -0.10 -0.15 -0.04 7.32 7.05 2kllA10 VAL 109 H 0.25 0.42 0.17 -0.55 8.24 8.53 2kllA10 VAL 109 HA 0.11 0.19 0.66 -0.75 4.13 4.35 2kllA10 VAL 109 HB 0.19 -0.05 0.02 -0.04 2.12 2.25 2kllA10 VAL 109 HG13 -0.13 0.01 -0.18 -0.04 0.97 0.63 2kllA10 VAL 109 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.87 2kllA10 LEU 110 H 0.07 0.47 0.33 -0.55 8.37 8.69 2kllA10 LEU 110 HA -0.03 0.15 0.66 -0.75 4.35 4.38 2kllA10 LEU 110 HB2 0.08 0.00 0.04 -0.04 1.64 1.72 2kllA10 LEU 110 HB3 0.11 0.03 0.12 -0.04 1.64 1.85 2kllA10 LEU 110 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 2kllA10 LEU 110 HD13 -0.39 0.04 -0.09 -0.04 0.93 0.44 2kllA10 LEU 110 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 2kllA10 HIS 111 H 0.06 0.56 0.38 -0.55 8.41 8.86 2kllA10 HIS 111 HA 0.05 0.12 0.88 -0.75 4.63 4.93 2kllA10 HIS 111 HB2 0.17 -0.02 0.04 -0.04 3.26 3.42 2kllA10 HIS 111 HB3 0.08 0.05 -0.05 -0.04 3.20 3.23 2kllA10 HIS 111 HD2 0.19 0.07 -0.13 -0.04 6.97 7.05 2kllA10 HIS 111 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.70 2kllA10 ASN 112 H 0.09 0.15 0.12 -0.55 8.53 8.34 2kllA10 ASN 112 HA 0.04 0.06 0.62 -0.75 4.76 4.74 2kllA10 ASN 112 HB2 0.03 -0.03 0.12 -0.04 2.88 2.95 2kllA10 ASN 112 HB3 0.02 0.13 -0.02 -0.04 2.79 2.89 2kllA10 ASN 112 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 2kllA10 ASN 112 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2kllA10 MET 113 H 0.04 0.43 0.33 -0.55 8.47 8.73 2kllA10 MET 113 HA -0.09 0.15 0.83 -0.75 4.52 4.65 2kllA10 MET 113 HB2 0.12 -0.06 -0.12 -0.04 2.15 2.04 2kllA10 MET 113 HB3 0.04 0.00 -0.09 -0.04 2.03 1.94 2kllA10 MET 113 HG2 0.01 0.06 -0.25 -0.04 2.63 2.40 2kllA10 MET 113 HG3 -0.03 0.04 -0.30 -0.04 2.56 2.22 2kllA10 MET 113 HE3 -0.15 -0.02 -0.06 -0.04 2.10 1.83 2kllA10 HIS 114 H 0.13 0.38 0.19 -0.55 8.41 8.56 2kllA10 HIS 114 HA -0.01 0.27 0.84 -0.75 4.63 4.98 2kllA10 HIS 114 HB2 0.02 -0.11 0.12 -0.04 3.26 3.26 2kllA10 HIS 114 HB3 0.02 -0.16 0.23 -0.04 3.20 3.24 2kllA10 HIS 114 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.89 2kllA10 HIS 114 HE1 -0.16 0.19 -0.07 -0.04 7.75 7.66 2kllA10 SER 115 H 0.18 0.14 0.15 -0.55 8.46 8.38 2kllA10 SER 115 HA 0.06 0.12 0.40 -0.75 4.49 4.31 2kllA10 SER 115 HB2 0.07 0.02 0.15 -0.04 3.95 4.16 2kllA10 SER 115 HB3 0.09 -0.08 0.16 -0.04 3.93 4.06 2kllA10 ASN 116 H 0.11 -0.02 -0.01 -0.55 8.53 8.07 2kllA10 ASN 116 HA 0.07 0.27 0.87 -0.75 4.76 5.23 2kllA10 ASN 116 HB2 0.08 -0.03 0.03 -0.04 2.88 2.91 2kllA10 ASN 116 HB3 0.08 0.02 0.15 -0.04 2.79 3.00 2kllA10 ASN 116 HD21 0.05 0.00 0.06 -0.04 7.03 7.10 2kllA10 ASN 116 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2kllA10 CYS 117 H 0.14 -0.16 -0.17 -0.55 8.50 7.76 2kllA10 CYS 117 HA 0.14 0.52 0.83 -0.75 4.58 5.31 2kllA10 CYS 117 HB2 0.20 -0.18 0.11 -0.04 2.97 3.06 2kllA10 CYS 117 HB3 0.08 0.06 0.05 -0.04 2.97 3.12 2kllA10 VAL 118 H 0.14 0.55 0.44 -0.55 8.24 8.82 2kllA10 VAL 118 HA 0.05 0.10 1.02 -0.75 4.13 4.54 2kllA10 VAL 118 HB -0.10 -0.01 0.02 -0.04 2.12 1.99 2kllA10 VAL 118 HG13 0.06 0.02 -0.26 -0.04 0.97 0.75 2kllA10 VAL 118 HG23 0.05 0.03 -0.16 -0.04 0.95 0.83 2kllA10 SER 119 H -0.00 0.53 0.33 -0.55 8.46 8.77 2kllA10 SER 119 HA 0.19 0.33 0.99 -0.75 4.49 5.24 2kllA10 SER 119 HB2 0.12 -0.02 -0.05 -0.04 3.95 3.97 2kllA10 SER 119 HB3 -0.04 0.02 -0.17 -0.04 3.93 3.70 2kllA10 PHE 120 H 0.51 0.29 0.13 -0.55 8.34 8.72 2kllA10 PHE 120 HA 0.21 0.18 0.76 -0.75 4.62 5.02 2kllA10 PHE 120 HB2 0.03 -0.06 0.21 -0.04 3.15 3.28 2kllA10 PHE 120 HB3 -0.12 0.04 -0.05 -0.04 3.06 2.89 2kllA10 PHE 120 HD2 0.19 0.08 -0.09 -0.04 7.28 7.41 2kllA10 PHE 120 HE2 -0.05 0.00 -0.17 -0.04 7.38 7.13 2kllA10 PHE 120 HZ -0.04 -0.01 -0.19 -0.04 7.32 7.04 2kllA10 GLU 121 H 0.33 0.62 0.16 -0.55 8.60 9.16 2kllA10 GLU 121 HA -0.29 0.26 0.76 -0.75 4.29 4.27 2kllA10 GLU 121 HB2 0.22 -0.04 0.01 -0.04 2.09 2.23 2kllA10 GLU 121 HB3 0.28 0.08 0.08 -0.04 1.99 2.39 2kllA10 GLU 121 HG2 -0.13 0.13 -0.13 -0.04 2.34 2.17 2kllA10 GLU 121 HG3 -0.87 -0.02 0.04 -0.04 2.34 1.45 2kllA10 CYS 122 H -0.11 0.62 0.30 -0.55 8.50 8.77 2kllA10 CYS 122 HA 0.40 0.10 0.66 -0.75 4.58 4.99 2kllA10 CYS 122 HB2 0.04 0.28 0.23 -0.04 2.97 3.48 2kllA10 CYS 122 HB3 0.14 -0.17 0.08 -0.04 2.97 2.98 2kllA10 LYS 123 H 0.09 0.37 0.32 -0.55 8.42 8.64 2kllA10 LYS 123 HA 0.05 0.07 0.36 -0.75 4.32 4.05 2kllA10 LYS 123 HB2 0.05 -0.03 0.08 -0.04 1.87 1.92 2kllA10 LYS 123 HB3 -0.01 0.15 0.15 -0.04 1.79 2.04 2kllA10 LYS 123 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 2kllA10 LYS 123 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 2kllA10 LYS 123 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 2kllA10 LYS 123 HD3 -0.05 0.02 0.02 -0.04 1.68 1.62 2kllA10 LYS 123 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 2kllA10 LYS 123 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2kllA10 THR 124 H 0.03 -0.04 -0.33 -0.55 8.28 7.40 2kllA10 THR 124 HA 0.01 0.22 0.83 -0.75 4.39 4.69 2kllA10 THR 124 HB 0.01 0.01 0.03 -0.04 4.32 4.32 2kllA10 THR 124 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2kllA10 ASP 125 H 0.04 -0.09 -0.28 -0.55 8.40 7.52 2kllA10 ASP 125 HA 0.02 0.27 0.92 -0.75 4.63 5.08 2kllA10 ASP 125 HB2 0.06 -0.08 0.14 -0.04 2.71 2.78 2kllA10 ASP 125 HB3 0.05 0.05 0.04 -0.04 2.70 2.80 2kllA10 PRO 126 HA -0.07 0.05 0.41 -0.51 4.44 4.32 2kllA10 PRO 126 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 2kllA10 PRO 126 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 2kllA10 PRO 126 HG2 0.00 0.02 0.02 -0.04 2.03 2.04 2kllA10 PRO 126 HG3 0.00 0.09 -0.04 -0.04 2.03 2.04 2kllA10 PRO 126 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 2kllA10 PRO 126 HD3 0.01 0.20 -0.60 -0.04 3.65 3.22 2kllA10 GLY 127 H -0.20 0.15 0.20 -0.55 8.43 8.03 2kllA10 GLY 127 HA2 0.07 0.03 0.40 -0.51 4.01 3.99 2kllA10 GLY 127 HA3 0.02 0.14 0.69 -0.51 4.01 4.35 2kllA10 VAL 128 H -0.20 0.36 -0.16 -0.55 8.24 7.69 2kllA10 VAL 128 HA 0.04 0.12 0.82 -0.75 4.13 4.35 2kllA10 VAL 128 HB -0.01 0.06 0.13 -0.04 2.12 2.25 2kllA10 VAL 128 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.70 2kllA10 VAL 128 HG23 0.03 0.01 -0.21 -0.04 0.95 0.75 2kllA10 PHE 129 H 0.24 0.65 0.23 -0.55 8.34 8.91 2kllA10 PHE 129 HA 0.13 0.34 0.99 -0.75 4.62 5.33 2kllA10 PHE 129 HB2 0.06 0.03 -0.00 -0.04 3.15 3.19 2kllA10 PHE 129 HB3 0.12 -0.02 -0.06 -0.04 3.06 3.06 2kllA10 PHE 129 HD2 0.08 0.00 -0.27 -0.04 7.28 7.05 2kllA10 PHE 129 HE2 0.00 0.17 -0.09 -0.04 7.38 7.43 2kllA10 PHE 129 HZ -0.07 -0.05 -0.09 -0.04 7.32 7.08 2kllA10 ILE 130 H 0.24 0.53 0.26 -0.55 8.25 8.73 2kllA10 ILE 130 HA 0.11 0.05 0.54 -0.75 4.18 4.13 2kllA10 ILE 130 HB 0.10 -0.03 0.10 -0.04 1.89 2.02 2kllA10 ILE 130 HG12 -0.24 -0.05 -0.12 -0.04 1.49 1.03 2kllA10 ILE 130 HG13 -0.19 0.19 0.04 -0.04 1.21 1.21 2kllA10 ILE 130 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2kllA10 ILE 130 HD13 -1.23 -0.01 -0.12 -0.04 0.88 -0.51 2kllA10 GLY 131 H 0.14 0.53 0.42 -0.55 8.43 8.97 2kllA10 GLY 131 HA2 0.08 0.16 0.58 -0.51 4.01 4.33 2kllA10 GLY 131 HA3 0.02 0.05 0.13 -0.51 4.01 3.70 2kllA10 VAL 132 H -0.07 0.43 0.13 -0.55 8.24 8.18 2kllA10 VAL 132 HA 0.05 0.22 0.51 -0.75 4.13 4.15 2kllA10 VAL 132 HB -0.03 0.01 0.11 -0.04 2.12 2.17 2kllA10 VAL 132 HG13 -0.01 0.00 -0.40 -0.04 0.97 0.53 2kllA10 VAL 132 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2kllA10 LYS 133 H -0.01 0.47 0.26 -0.55 8.42 8.58 2kllA10 LYS 133 HA -0.03 0.09 0.38 -0.75 4.32 4.01 2kllA10 LYS 133 HB2 0.02 0.08 0.03 -0.04 1.87 1.96 2kllA10 LYS 133 HB3 -0.12 -0.24 0.20 -0.04 1.79 1.59 2kllA10 LYS 133 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 2kllA10 LYS 133 HG3 -0.04 0.01 -0.10 -0.04 1.46 1.29 2kllA10 LYS 133 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2kllA10 LYS 133 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 2kllA10 LYS 133 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2kllA10 LYS 133 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2kllA10 ASP 134 H -0.26 0.05 0.13 -0.55 8.40 7.77 2kllA10 ASP 134 HA -0.07 0.22 0.73 -0.75 4.63 4.75 2kllA10 ASP 134 HB2 -0.06 0.05 0.03 -0.04 2.71 2.68 2kllA10 ASP 134 HB3 -0.07 0.04 0.08 -0.04 2.70 2.70 2kllA10 ASN 135 H -0.44 -0.06 0.17 -0.55 8.53 7.65 2kllA10 ASN 135 HA -0.02 0.21 0.59 -0.75 4.76 4.79 2kllA10 ASN 135 HB2 0.13 -0.02 0.02 -0.04 2.88 2.97 2kllA10 ASN 135 HB3 0.10 0.00 0.22 -0.04 2.79 3.07 2kllA10 ASN 135 HD21 0.00 -0.02 0.10 -0.04 7.03 7.08 2kllA10 ASN 135 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.68 2kllA10 HIS 136 H -0.37 -0.05 0.16 -0.55 8.41 7.61 2kllA10 HIS 136 HA -0.05 0.12 0.64 -0.75 4.63 4.59 2kllA10 HIS 136 HB2 -0.16 -0.03 0.26 -0.04 3.26 3.29 2kllA10 HIS 136 HB3 -0.21 0.28 0.16 -0.04 3.20 3.38 2kllA10 HIS 136 HD2 -0.00 0.31 -0.21 -0.04 6.97 7.03 2kllA10 HIS 136 HE1 0.07 0.03 0.03 -0.04 7.75 7.83 2kllA10 LEU 137 H 0.05 0.17 0.12 -0.55 8.37 8.17 2kllA10 LEU 137 HA 0.11 0.20 0.47 -0.75 4.35 4.38 2kllA10 LEU 137 HB2 0.01 0.03 0.09 -0.04 1.64 1.72 2kllA10 LEU 137 HB3 0.05 0.01 -0.04 -0.04 1.64 1.62 2kllA10 LEU 137 HG -0.05 -0.06 -0.11 -0.04 1.64 1.38 2kllA10 LEU 137 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 2kllA10 LEU 137 HD23 0.19 0.01 -0.25 -0.04 0.89 0.80 2kllA10 ALA 138 H 0.11 0.52 0.41 -0.55 8.40 8.89 2kllA10 ALA 138 HA 0.11 -0.06 0.58 -0.75 4.34 4.22 2kllA10 ALA 138 HB3 0.14 0.07 0.03 -0.04 1.41 1.61 2kllA10 LEU 139 H 0.13 0.59 0.10 -0.55 8.37 8.64 2kllA10 LEU 139 HA 0.10 0.07 0.44 -0.75 4.35 4.21 2kllA10 LEU 139 HB2 0.21 0.02 0.15 -0.04 1.64 1.98 2kllA10 LEU 139 HB3 0.14 0.01 -0.09 -0.04 1.64 1.66 2kllA10 LEU 139 HG 0.13 -0.06 -0.35 -0.04 1.64 1.33 2kllA10 LEU 139 HD13 0.17 -0.01 -0.29 -0.04 0.93 0.76 2kllA10 LEU 139 HD23 0.12 0.00 -0.25 -0.04 0.89 0.72 2kllA10 ILE 140 H 0.11 0.59 0.37 -0.55 8.25 8.76 2kllA10 ILE 140 HA 0.02 0.09 0.77 -0.75 4.18 4.30 2kllA10 ILE 140 HB 0.08 0.05 0.02 -0.04 1.89 2.00 2kllA10 ILE 140 HG12 0.02 -0.02 -0.23 -0.04 1.49 1.22 2kllA10 ILE 140 HG13 0.06 0.18 -0.19 -0.04 1.21 1.22 2kllA10 ILE 140 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.66 2kllA10 ILE 140 HD13 0.00 -0.03 -0.49 -0.04 0.88 0.32 2kllA10 LYS 141 H -0.01 0.17 0.14 -0.55 8.42 8.17 2kllA10 LYS 141 HA 0.11 0.14 0.70 -0.75 4.32 4.51 2kllA10 LYS 141 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 2kllA10 LYS 141 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 2kllA10 LYS 141 HG2 0.04 -0.06 -0.24 -0.04 1.46 1.15 2kllA10 LYS 141 HG3 0.05 0.12 -0.13 -0.04 1.46 1.45 2kllA10 LYS 141 HD2 0.00 0.01 -0.06 -0.04 1.69 1.59 2kllA10 LYS 141 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2kllA10 LYS 141 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.85 2kllA10 LYS 141 HE3 0.03 0.07 -0.08 -0.04 2.99 2.97 2kllA10 VAL 142 H 0.28 0.64 0.37 -0.55 8.24 8.97 2kllA10 VAL 142 HA 0.04 0.09 0.90 -0.75 4.13 4.41 2kllA10 VAL 142 HB -0.05 0.01 -0.00 -0.04 2.12 2.03 2kllA10 VAL 142 HG13 -0.11 -0.02 -0.19 -0.04 0.97 0.60 2kllA10 VAL 142 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.63 2kllA10 ASP 143 H 0.02 0.12 0.13 -0.55 8.40 8.12 2kllA10 ASP 143 HA 0.07 0.19 0.84 -0.75 4.63 4.98 2kllA10 ASP 143 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 2kllA10 ASP 143 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 2kllA10 SER 144 H 0.04 0.19 0.15 -0.55 8.46 8.29 2kllA10 SER 144 HA -0.04 0.04 0.37 -0.75 4.49 4.11 2kllA10 SER 144 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2kllA10 SER 144 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 2kllA10 SER 145 H -0.05 0.16 0.14 -0.55 8.46 8.17 2kllA10 SER 145 HA -0.03 0.02 0.32 -0.75 4.49 4.04 2kllA10 SER 145 HB2 -0.02 -0.03 -0.09 -0.04 3.95 3.76 2kllA10 SER 145 HB3 -0.01 0.24 -0.02 -0.04 3.93 4.10 2kllA10 GLU 146 H -0.03 0.19 -0.88 -0.55 8.60 7.33 2kllA10 GLU 146 HA -0.02 0.22 0.87 -0.75 4.29 4.61 2kllA10 GLU 146 HB2 -0.01 0.07 -0.12 -0.04 2.09 2.00 2kllA10 GLU 146 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2kllA10 GLU 146 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.08 2kllA10 GLU 146 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 2kllA10 ASN 147 H -0.03 0.50 0.09 -0.55 8.53 8.54 2kllA10 ASN 147 HA -0.04 0.22 0.89 -0.75 4.76 5.08 2kllA10 ASN 147 HB2 -0.03 -0.03 0.19 -0.04 2.88 2.97 2kllA10 ASN 147 HB3 -0.04 -0.02 0.18 -0.04 2.79 2.87 2kllA10 ASN 147 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 2kllA10 ASN 147 HD22 -0.01 0.02 0.06 -0.04 7.74 7.78 2kllA10 LEU 148 H -0.05 0.24 -0.26 -0.55 8.37 7.76 2kllA10 LEU 148 HA -0.11 0.18 0.49 -0.75 4.35 4.16 2kllA10 LEU 148 HB2 -0.06 0.05 -0.04 -0.04 1.64 1.55 2kllA10 LEU 148 HB3 -0.10 0.10 0.06 -0.04 1.64 1.66 2kllA10 LEU 148 HG -0.06 -0.12 0.00 -0.04 1.64 1.41 2kllA10 LEU 148 HD13 -0.07 0.03 0.05 -0.04 0.93 0.89 2kllA10 LEU 148 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.70 2kllA10 CYS 149 H -0.05 0.06 -0.34 -0.55 8.50 7.63 2kllA10 CYS 149 HA -0.04 0.19 0.51 -0.75 4.58 4.49 2kllA10 CYS 149 HB2 -0.04 0.02 -0.01 -0.04 2.97 2.89 2kllA10 CYS 149 HB3 -0.05 0.02 0.12 -0.04 2.97 3.02 2kllA10 THR 150 H -0.08 0.21 -0.79 -0.55 8.28 7.08 2kllA10 THR 150 HA -0.07 0.06 0.50 -0.75 4.39 4.13 2kllA10 THR 150 HB -0.10 0.08 0.13 -0.04 4.32 4.39 2kllA10 THR 150 HG23 -0.06 -0.06 -0.06 -0.04 1.22 1.00 2kllA10 GLU 151 H -0.10 0.30 0.25 -0.55 8.60 8.51 2kllA10 GLU 151 HA -0.23 0.10 0.40 -0.75 4.29 3.82 2kllA10 GLU 151 HB2 0.04 -0.07 0.10 -0.04 2.09 2.12 2kllA10 GLU 151 HB3 -0.13 0.09 0.11 -0.04 1.99 2.02 2kllA10 GLU 151 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.15 2kllA10 GLU 151 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 2kllA10 ASN 152 H -0.09 0.03 -0.38 -0.55 8.53 7.54 2kllA10 ASN 152 HA -0.12 0.07 0.42 -0.75 4.76 4.37 2kllA10 ASN 152 HB2 -0.07 -0.04 -0.04 -0.04 2.88 2.69 2kllA10 ASN 152 HB3 -0.06 0.11 -0.03 -0.04 2.79 2.77 2kllA10 ASN 152 HD21 -0.03 0.09 0.06 -0.04 7.03 7.11 2kllA10 ASN 152 HD22 -0.03 -0.03 0.07 -0.04 7.74 7.70 2kllA10 ILE 153 H -0.13 0.22 -0.33 -0.55 8.25 7.45 2kllA10 ILE 153 HA -0.13 0.19 0.58 -0.75 4.18 4.07 2kllA10 ILE 153 HB -0.08 -0.05 0.00 -0.04 1.89 1.72 2kllA10 ILE 153 HG12 -0.14 0.06 0.03 -0.04 1.49 1.41 2kllA10 ILE 153 HG13 -0.15 0.04 -0.27 -0.04 1.21 0.79 2kllA10 ILE 153 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2kllA10 ILE 153 HD13 -0.33 -0.02 -0.09 -0.04 0.88 0.40 2kllA10 LEU 154 H -0.19 0.06 -0.46 -0.55 8.37 7.23 2kllA10 LEU 154 HA -0.04 0.12 0.59 -0.75 4.35 4.26 2kllA10 LEU 154 HB2 -0.13 0.01 0.22 -0.04 1.64 1.70 2kllA10 LEU 154 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 2kllA10 LEU 154 HG -0.17 0.23 -0.04 -0.04 1.64 1.61 2kllA10 LEU 154 HD13 -0.60 -0.02 -0.10 -0.04 0.93 0.16 2kllA10 LEU 154 HD23 0.04 0.00 -0.17 -0.04 0.89 0.73 2kllA10 PHE 155 H 0.16 0.47 0.44 -0.55 8.34 8.86 2kllA10 PHE 155 HA 0.13 0.30 0.94 -0.75 4.62 5.24 2kllA10 PHE 155 HB2 0.26 0.11 0.04 -0.04 3.15 3.51 2kllA10 PHE 155 HB3 0.26 -0.09 -0.06 -0.04 3.06 3.14 2kllA10 PHE 155 HD2 0.29 0.00 -0.19 -0.04 7.28 7.34 2kllA10 PHE 155 HE2 0.09 0.05 -0.25 -0.04 7.38 7.23 2kllA10 PHE 155 HZ 0.03 -0.12 -0.23 -0.04 7.32 6.96 2kllA10 LYS 156 H 0.37 0.29 0.35 -0.55 8.42 8.88 2kllA10 LYS 156 HA 0.17 0.25 1.02 -0.75 4.32 5.01 2kllA10 LYS 156 HB2 0.13 -0.00 0.09 -0.04 1.87 2.05 2kllA10 LYS 156 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 2kllA10 LYS 156 HG2 0.14 0.03 -0.25 -0.04 1.46 1.35 2kllA10 LYS 156 HG3 0.16 0.03 -0.45 -0.04 1.46 1.16 2kllA10 LYS 156 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2kllA10 LYS 156 HD3 0.03 -0.08 -0.13 -0.04 1.68 1.47 2kllA10 LYS 156 HE2 -0.07 -0.07 -0.07 -0.04 2.99 2.73 2kllA10 LYS 156 HE3 0.05 0.21 -0.34 -0.04 2.99 2.86 2kllA10 LEU 157 H 0.14 0.21 0.18 -0.55 8.37 8.36 2kllA10 LEU 157 HA 0.14 0.31 0.87 -0.75 4.35 4.91 2kllA10 LEU 157 HB2 0.16 0.03 0.01 -0.04 1.64 1.79 2kllA10 LEU 157 HB3 0.21 -0.03 0.01 -0.04 1.64 1.80 2kllA10 LEU 157 HG 0.20 -0.03 -0.18 -0.04 1.64 1.59 2kllA10 LEU 157 HD13 0.27 0.01 -0.12 -0.04 0.93 1.05 2kllA10 LEU 157 HD23 0.20 0.03 -0.23 -0.04 0.89 0.84 2kllA10 SER 158 H 0.13 0.10 0.25 -0.55 8.46 8.39 2kllA10 SER 158 HA 0.07 0.16 0.77 -0.75 4.49 4.73 2kllA10 SER 158 HB2 0.07 -0.08 0.03 -0.04 3.95 3.93 2kllA10 SER 158 HB3 0.05 0.03 -0.04 -0.04 3.93 3.93 2kllA10 GLU 159 H 0.05 0.20 0.06 -0.55 8.60 8.36 2kllA10 GLU 159 HA 0.10 0.22 0.84 -0.75 4.29 4.70 2kllA10 GLU 159 HB2 0.02 -0.01 0.21 -0.04 2.09 2.27 2kllA10 GLU 159 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2kllA10 GLU 159 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 2kllA10 GLU 159 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.26 2kllA10 THR 160 H 0.07 0.34 0.01 -0.55 8.28 8.16 2kllA10 THR 160 HA 0.03 0.23 0.69 -0.75 4.39 4.58 2kllA10 THR 160 HB 0.04 0.03 -0.01 -0.04 4.32 4.34 2kllA10 THR 160 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21