============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 -16.205 19.738 37.214 -99.200 -91.000 PHE 11 1.000 -7.376 15.255 48.651 -99.200 -91.000 TYR 24 0.840 -3.638 24.506 32.071 -99.200 -91.000 TYR 30 0.840 -18.321 24.010 37.708 -99.200 -91.000 PHE 40 1.000 -20.396 11.062 29.374 -99.200 -91.000 TYR 41 0.840 -14.561 10.949 38.701 -99.200 -91.000 TYR 44 0.840 -24.751 14.536 28.478 -99.200 -91.000 PHE 62 1.000 -5.842 17.179 42.950 -99.200 -91.000 HIS 69 0.900 -14.362 7.343 34.235 -99.200 -91.000 PHE 70 1.000 -8.070 10.865 31.041 -99.200 -91.000 PHE 93 1.000 5.690 15.239 38.339 -99.200 -91.000 HIS 96 0.900 8.243 22.902 38.755 -99.200 -91.000 TYR 113 0.840 -3.046 8.161 33.180 -99.200 -91.000 TYR 131 0.840 5.259 17.673 51.564 -99.200 -91.000 PHE 140 1.000 11.539 30.971 40.463 -99.200 -91.000 TYR 152 0.840 15.181 36.225 35.764 -99.200 -91.000 PHE 169 1.000 9.936 18.232 49.033 -99.200 -91.000 PHE 181 1.000 8.293 13.919 43.328 -99.200 -91.000 PHE 182 1.000 11.090 9.751 44.629 -99.200 -91.000 TYR 190 0.840 22.614 16.957 38.737 -99.200 -91.000 PHE 202 1.000 0.905 22.600 57.013 -99.200 -91.000 PHE 215 1.000 14.889 18.829 57.181 -99.200 -91.000 TYR 243 0.840 9.954 35.800 68.707 -99.200 -91.000 TYR 257 0.840 20.499 18.313 55.413 -99.200 -91.000 PHE 261 1.000 23.544 30.491 55.615 -99.200 -91.000 TYR 282 0.840 26.483 39.244 48.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxlB1 LYS 2 HA -0.02 -0.11 0.23 -0.75 4.32 3.68 3kxlB1 LYS 2 HB2 -0.14 -0.02 0.09 -0.04 1.87 1.75 3kxlB1 LYS 2 HB3 -0.28 0.14 0.20 -0.04 1.79 1.81 3kxlB1 LYS 2 HG2 -0.18 -0.00 -0.14 -0.04 1.46 1.09 3kxlB1 LYS 2 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.30 3kxlB1 LYS 2 HD2 -0.15 -0.05 -0.05 -0.04 1.69 1.40 3kxlB1 LYS 2 HD3 -0.16 -0.04 0.00 -0.04 1.68 1.45 3kxlB1 LYS 2 HE2 -0.48 0.06 0.09 -0.04 2.99 2.62 3kxlB1 LYS 2 HE3 -1.83 0.00 -0.04 -0.04 2.99 1.09 3kxlB1 THR 3 H 0.04 0.05 0.11 -0.55 8.28 7.93 3kxlB1 THR 3 HA 0.08 0.19 0.59 -0.75 4.39 4.50 3kxlB1 THR 3 HB 0.05 -0.04 0.26 -0.04 4.32 4.55 3kxlB1 THR 3 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 3kxlB1 ALA 4 H 0.09 0.32 0.34 -0.55 8.40 8.60 3kxlB1 ALA 4 HA 0.10 0.19 0.77 -0.75 4.34 4.65 3kxlB1 ALA 4 HB3 0.10 0.02 -0.19 -0.04 1.41 1.30 3kxlB1 ALA 5 H 0.09 0.57 0.41 -0.55 8.40 8.93 3kxlB1 ALA 5 HA 0.06 0.16 1.10 -0.75 4.34 4.91 3kxlB1 ALA 5 HB3 0.20 -0.00 0.05 -0.04 1.41 1.61 3kxlB1 LEU 6 H -0.00 0.74 0.34 -0.55 8.37 8.89 3kxlB1 LEU 6 HA 0.14 0.44 1.05 -0.75 4.35 5.23 3kxlB1 LEU 6 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 3kxlB1 LEU 6 HB3 -0.03 0.03 0.17 -0.04 1.64 1.77 3kxlB1 LEU 6 HG 0.03 -0.08 -0.36 -0.04 1.64 1.19 3kxlB1 LEU 6 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 3kxlB1 LEU 6 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.63 3kxlB1 PHE 7 H 0.33 0.57 0.38 -0.55 8.34 9.07 3kxlB1 PHE 7 HA 0.14 0.25 0.89 -0.75 4.62 5.14 3kxlB1 PHE 7 HB2 0.07 -0.05 0.17 -0.04 3.15 3.30 3kxlB1 PHE 7 HB3 0.11 -0.02 -0.09 -0.04 3.06 3.02 3kxlB1 PHE 7 HD2 0.07 0.12 -0.22 -0.04 7.28 7.20 3kxlB1 PHE 7 HE2 -0.12 -0.01 -0.14 -0.04 7.38 7.06 3kxlB1 PHE 7 HZ -0.55 0.01 -0.17 -0.04 7.32 6.58 3kxlB1 VAL 8 H 0.12 0.65 0.14 -0.55 8.24 8.60 3kxlB1 VAL 8 HA 0.23 0.10 0.75 -0.75 4.13 4.47 3kxlB1 VAL 8 HB 0.10 0.02 -0.24 -0.04 2.12 1.96 3kxlB1 VAL 8 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.81 3kxlB1 VAL 8 HG23 0.04 0.07 -0.22 -0.04 0.95 0.81 3kxlB1 SER 9 H 0.25 0.16 0.14 -0.55 8.46 8.46 3kxlB1 SER 9 HA 0.11 0.06 0.57 -0.75 4.49 4.48 3kxlB1 SER 9 HB2 0.12 -0.03 0.21 -0.04 3.95 4.21 3kxlB1 SER 9 HB3 0.21 0.15 0.17 -0.04 3.93 4.41 3kxlB1 LYS 10 H 0.04 0.18 0.21 -0.55 8.42 8.29 3kxlB1 LYS 10 HA -0.01 0.17 0.40 -0.75 4.32 4.12 3kxlB1 LYS 10 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.93 3kxlB1 LYS 10 HB3 -0.02 0.07 0.06 -0.04 1.79 1.85 3kxlB1 LYS 10 HG2 -0.00 0.07 0.07 -0.04 1.46 1.55 3kxlB1 LYS 10 HG3 0.01 -0.06 0.14 -0.04 1.46 1.52 3kxlB1 LYS 10 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.70 3kxlB1 LYS 10 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 3kxlB1 LYS 10 HE2 0.00 0.03 0.03 -0.04 2.99 3.00 3kxlB1 LYS 10 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 3kxlB1 GLU 11 H -0.07 0.04 -0.11 -0.55 8.60 7.92 3kxlB1 GLU 11 HA -0.15 0.17 0.44 -0.75 4.29 4.00 3kxlB1 GLU 11 HB2 -0.44 0.06 0.03 -0.04 2.09 1.70 3kxlB1 GLU 11 HB3 -0.21 0.04 0.08 -0.04 1.99 1.86 3kxlB1 GLU 11 HG2 -0.19 -0.15 0.08 -0.04 2.34 2.04 3kxlB1 GLU 11 HG3 -1.33 0.04 -0.05 -0.04 2.34 0.96 3kxlB1 PHE 12 H -0.00 0.06 -0.20 -0.55 8.34 7.64 3kxlB1 PHE 12 HA -0.05 0.17 0.67 -0.75 4.62 4.66 3kxlB1 PHE 12 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 3kxlB1 PHE 12 HB3 -0.14 0.02 0.13 -0.04 3.06 3.03 3kxlB1 PHE 12 HD2 0.12 -0.04 0.02 -0.04 7.28 7.34 3kxlB1 PHE 12 HE2 0.08 0.03 -0.01 -0.04 7.38 7.44 3kxlB1 PHE 12 HZ 0.06 0.04 -0.02 -0.04 7.32 7.36 3kxlB1 GLU 13 H -0.01 0.26 -0.55 -0.55 8.60 7.75 3kxlB1 GLU 13 HA -0.09 0.02 0.29 -0.75 4.29 3.76 3kxlB1 GLU 13 HB2 -0.02 0.26 0.01 -0.04 2.09 2.30 3kxlB1 GLU 13 HB3 -0.04 0.07 0.04 -0.04 1.99 2.03 3kxlB1 GLU 13 HG2 -0.05 -0.03 -0.23 -0.04 2.34 1.99 3kxlB1 GLU 13 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.18 3kxlB1 GLU 14 H -0.05 0.23 -0.24 -0.55 8.60 7.99 3kxlB1 GLU 14 HA -0.04 0.09 0.36 -0.75 4.29 3.95 3kxlB1 GLU 14 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 3kxlB1 GLU 14 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 3kxlB1 GLU 14 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.13 3kxlB1 GLU 14 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 3kxlB1 GLU 15 H -0.04 0.12 -0.28 -0.55 8.60 7.85 3kxlB1 GLU 15 HA 0.01 0.03 0.36 -0.75 4.29 3.93 3kxlB1 GLU 15 HB2 0.08 -0.00 0.07 -0.04 2.09 2.19 3kxlB1 GLU 15 HB3 -0.02 0.09 0.10 -0.04 1.99 2.12 3kxlB1 GLU 15 HG2 0.18 0.02 -0.02 -0.04 2.34 2.47 3kxlB1 GLU 15 HG3 0.07 -0.00 -0.15 -0.04 2.34 2.22 3kxlB1 ALA 16 H -0.31 0.63 -0.12 -0.55 8.40 8.06 3kxlB1 ALA 16 HA -0.37 0.01 0.32 -0.75 4.34 3.55 3kxlB1 ALA 16 HB3 -0.63 0.01 0.03 -0.04 1.41 0.78 3kxlB1 ILE 17 H -0.10 0.59 -0.14 -0.55 8.25 8.05 3kxlB1 ILE 17 HA -0.03 0.03 0.32 -0.75 4.18 3.74 3kxlB1 ILE 17 HB -0.04 0.07 0.09 -0.04 1.89 1.97 3kxlB1 ILE 17 HG12 -0.05 -0.04 -0.00 -0.04 1.49 1.37 3kxlB1 ILE 17 HG13 -0.07 0.26 0.10 -0.04 1.21 1.47 3kxlB1 ILE 17 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 3kxlB1 ILE 17 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 3kxlB1 ALA 18 H -0.02 0.33 -0.30 -0.55 8.40 7.86 3kxlB1 ALA 18 HA 0.02 0.05 0.43 -0.75 4.34 4.09 3kxlB1 ALA 18 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3kxlB1 LEU 19 H 0.01 0.38 -0.19 -0.55 8.37 8.03 3kxlB1 LEU 19 HA 0.07 0.03 0.41 -0.75 4.35 4.11 3kxlB1 LEU 19 HB2 0.07 0.09 0.13 -0.04 1.64 1.88 3kxlB1 LEU 19 HB3 0.09 -0.01 -0.06 -0.04 1.64 1.62 3kxlB1 LEU 19 HG 0.06 0.22 0.05 -0.04 1.64 1.93 3kxlB1 LEU 19 HD13 0.23 -0.04 -0.10 -0.04 0.93 0.99 3kxlB1 LEU 19 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.90 3kxlB1 VAL 20 H 0.02 0.63 -0.06 -0.55 8.24 8.28 3kxlB1 VAL 20 HA 0.01 0.05 0.28 -0.75 4.13 3.71 3kxlB1 VAL 20 HB 0.01 0.05 0.06 -0.04 2.12 2.21 3kxlB1 VAL 20 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 3kxlB1 VAL 20 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 3kxlB1 GLU 21 H 0.05 0.52 -0.11 -0.55 8.60 8.51 3kxlB1 GLU 21 HA 0.09 0.31 0.55 -0.75 4.29 4.48 3kxlB1 GLU 21 HB2 0.03 0.12 0.18 -0.04 2.09 2.39 3kxlB1 GLU 21 HB3 0.04 -0.04 0.02 -0.04 1.99 1.96 3kxlB1 GLU 21 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 3kxlB1 GLU 21 HG3 0.04 0.18 0.17 -0.04 2.34 2.70 3kxlB1 GLY 22 H 0.07 0.43 -0.30 -0.55 8.43 8.08 3kxlB1 GLY 22 HA2 0.05 -0.01 0.47 -0.51 4.01 4.02 3kxlB1 GLY 22 HA3 0.08 -0.02 0.34 -0.51 4.01 3.89 3kxlB1 ALA 23 H 0.13 0.29 -0.61 -0.55 8.40 7.66 3kxlB1 ALA 23 HA 0.09 0.13 0.64 -0.75 4.34 4.44 3kxlB1 ALA 23 HB3 0.21 -0.01 0.03 -0.04 1.41 1.60 3kxlB1 ASN 24 H 0.06 0.26 -0.65 -0.55 8.53 7.66 3kxlB1 ASN 24 HA -0.01 0.02 0.27 -0.75 4.76 4.30 3kxlB1 ASN 24 HB2 -0.11 0.20 0.05 -0.04 2.88 2.98 3kxlB1 ASN 24 HB3 -0.10 -0.06 0.18 -0.04 2.79 2.76 3kxlB1 ASN 24 HD21 -0.04 0.08 -0.01 -0.04 7.03 7.02 3kxlB1 ASN 24 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.57 3kxlB1 TYR 25 H 0.17 0.19 0.03 -0.55 8.29 8.12 3kxlB1 TYR 25 HA 0.01 0.39 0.90 -0.75 4.56 5.11 3kxlB1 TYR 25 HB2 0.02 0.15 -0.18 -0.04 3.06 3.02 3kxlB1 TYR 25 HB3 0.02 -0.14 -0.30 -0.04 2.98 2.52 3kxlB1 TYR 25 HD2 0.02 0.04 -0.35 -0.04 7.15 6.82 3kxlB1 TYR 25 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 3kxlB1 LYS 26 H 0.08 0.65 0.06 -0.55 8.42 8.65 3kxlB1 LYS 26 HA 0.05 0.09 0.77 -0.75 4.32 4.47 3kxlB1 LYS 26 HB2 0.03 -0.00 0.01 -0.04 1.87 1.87 3kxlB1 LYS 26 HB3 0.02 -0.03 -0.05 -0.04 1.79 1.69 3kxlB1 LYS 26 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 3kxlB1 LYS 26 HG3 0.00 0.12 -0.16 -0.04 1.46 1.38 3kxlB1 LYS 26 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 3kxlB1 LYS 26 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 3kxlB1 LYS 26 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.86 3kxlB1 LYS 26 HE3 -0.01 0.08 -0.07 -0.04 2.99 2.94 3kxlB1 VAL 27 H 0.05 0.21 0.02 -0.55 8.24 7.97 3kxlB1 VAL 27 HA 0.04 0.08 0.41 -0.75 4.13 3.91 3kxlB1 VAL 27 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 3kxlB1 VAL 27 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3kxlB1 VAL 27 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3kxlB1 THR 28 H 0.02 0.42 0.48 -0.55 8.28 8.66 3kxlB1 THR 28 HA -0.01 0.15 0.83 -0.75 4.39 4.61 3kxlB1 THR 28 HB 0.00 -0.05 0.04 -0.04 4.32 4.27 3kxlB1 THR 28 HG23 0.02 0.09 0.06 -0.04 1.22 1.35 3kxlB1 SER 29 H -0.01 0.25 0.32 -0.55 8.46 8.47 3kxlB1 SER 29 HA -0.18 0.22 0.97 -0.75 4.49 4.76 3kxlB1 SER 29 HB2 0.08 -0.07 0.10 -0.04 3.95 4.01 3kxlB1 SER 29 HB3 -0.21 -0.00 -0.00 -0.04 3.93 3.67 3kxlB1 ILE 30 H -0.46 0.26 0.16 -0.55 8.25 7.65 3kxlB1 ILE 30 HA -0.23 0.25 0.99 -0.75 4.18 4.44 3kxlB1 ILE 30 HB -0.19 -0.02 0.06 -0.04 1.89 1.71 3kxlB1 ILE 30 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.32 3kxlB1 ILE 30 HG13 -0.12 -0.02 -0.65 -0.04 1.21 0.38 3kxlB1 ILE 30 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 3kxlB1 ILE 30 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 3kxlB1 TYR 31 H -0.28 0.74 0.39 -0.55 8.29 8.59 3kxlB1 TYR 31 HA -0.18 0.16 0.98 -0.75 4.56 4.76 3kxlB1 TYR 31 HB2 -1.32 0.01 0.01 -0.04 3.06 1.72 3kxlB1 TYR 31 HB3 -0.24 -0.04 0.11 -0.04 2.98 2.77 3kxlB1 TYR 31 HD2 -0.56 0.03 -0.12 -0.04 7.15 6.46 3kxlB1 TYR 31 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.61 3kxlB1 LYS 32 H 0.09 0.09 0.15 -0.55 8.42 8.19 3kxlB1 LYS 32 HA 0.07 0.22 0.61 -0.75 4.32 4.46 3kxlB1 LYS 32 HB2 0.04 0.03 0.09 -0.04 1.87 2.00 3kxlB1 LYS 32 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 3kxlB1 LYS 32 HG2 0.08 0.12 -0.12 -0.04 1.46 1.50 3kxlB1 LYS 32 HG3 0.05 -0.06 0.09 -0.04 1.46 1.50 3kxlB1 LYS 32 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 3kxlB1 LYS 32 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 3kxlB1 LYS 32 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 3kxlB1 LYS 32 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3kxlB1 LEU 33 H 0.13 0.09 -0.08 -0.55 8.37 7.97 3kxlB1 LEU 33 HA 0.26 0.19 0.53 -0.75 4.35 4.58 3kxlB1 LEU 33 HB2 0.21 -0.14 -0.30 -0.04 1.64 1.36 3kxlB1 LEU 33 HB3 0.16 -0.07 -0.04 -0.04 1.64 1.65 3kxlB1 LEU 33 HG 0.19 0.16 -0.24 -0.04 1.64 1.70 3kxlB1 LEU 33 HD13 0.33 0.03 -0.21 -0.04 0.93 1.03 3kxlB1 LEU 33 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 3kxlB1 PRO 34 HA 0.03 -0.03 0.32 -0.51 4.44 4.25 3kxlB1 PRO 34 HB2 -0.17 0.09 -0.03 -0.04 2.28 2.13 3kxlB1 PRO 34 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.92 3kxlB1 PRO 34 HG2 -0.05 0.03 0.14 -0.04 2.03 2.11 3kxlB1 PRO 34 HG3 0.06 0.00 0.09 -0.04 2.03 2.14 3kxlB1 PRO 34 HD2 0.13 0.10 0.09 -0.04 3.68 3.96 3kxlB1 PRO 34 HD3 0.25 0.32 0.26 -0.04 3.65 4.44 3kxlB1 LYS 35 H 0.01 0.11 0.18 -0.55 8.42 8.17 3kxlB1 LYS 35 HA 0.01 0.09 0.45 -0.75 4.32 4.11 3kxlB1 LYS 35 HB2 0.01 -0.05 0.15 -0.04 1.87 1.95 3kxlB1 LYS 35 HB3 0.01 0.04 -0.00 -0.04 1.79 1.79 3kxlB1 LYS 35 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 3kxlB1 LYS 35 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 3kxlB1 LYS 35 HD2 0.04 0.05 0.10 -0.04 1.69 1.84 3kxlB1 LYS 35 HD3 0.04 -0.06 0.06 -0.04 1.68 1.68 3kxlB1 LYS 35 HE2 0.06 -0.04 0.03 -0.04 2.99 3.00 3kxlB1 LYS 35 HE3 0.05 0.07 -0.10 -0.04 2.99 2.97 3kxlB1 SER 36 H -0.04 -0.03 -0.37 -0.55 8.46 7.47 3kxlB1 SER 36 HA -0.05 0.26 0.86 -0.75 4.49 4.81 3kxlB1 SER 36 HB2 -0.02 -0.00 -0.05 -0.04 3.95 3.83 3kxlB1 SER 36 HB3 -0.02 -0.09 0.11 -0.04 3.93 3.88 3kxlB1 PRO 37 HA -0.44 0.16 0.38 -0.51 4.44 4.04 3kxlB1 PRO 37 HB2 -0.27 -0.02 -0.04 -0.04 2.28 1.92 3kxlB1 PRO 37 HB3 -1.33 -0.00 0.07 -0.04 2.02 0.72 3kxlB1 PRO 37 HG2 -0.17 -0.01 0.02 -0.04 2.03 1.83 3kxlB1 PRO 37 HG3 -0.47 0.10 0.01 -0.04 2.03 1.63 3kxlB1 PRO 37 HD2 -0.10 0.07 0.08 -0.04 3.68 3.69 3kxlB1 PRO 37 HD3 -0.12 0.27 -0.57 -0.04 3.65 3.20 3kxlB1 ASN 38 H -0.16 0.54 0.03 -0.55 8.53 8.39 3kxlB1 ASN 38 HA 0.00 0.12 0.51 -0.75 4.76 4.64 3kxlB1 ASN 38 HB2 0.05 0.05 -0.30 -0.04 2.88 2.64 3kxlB1 ASN 38 HB3 0.13 -0.14 -0.26 -0.04 2.79 2.48 3kxlB1 ASN 38 HD21 0.15 0.05 0.03 -0.04 7.03 7.23 3kxlB1 ASN 38 HD22 0.10 0.01 -0.01 -0.04 7.74 7.80 3kxlB1 VAL 39 H 0.02 0.16 0.15 -0.55 8.24 8.02 3kxlB1 VAL 39 HA 0.06 0.14 0.30 -0.75 4.13 3.88 3kxlB1 VAL 39 HB -0.03 -0.05 0.10 -0.04 2.12 2.09 3kxlB1 VAL 39 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.83 3kxlB1 VAL 39 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 3kxlB1 LYS 40 H -0.04 -0.06 -0.20 -0.55 8.42 7.57 3kxlB1 LYS 40 HA -0.32 0.23 0.57 -0.75 4.32 4.05 3kxlB1 LYS 40 HB2 -0.59 -0.08 0.05 -0.04 1.87 1.21 3kxlB1 LYS 40 HB3 -0.88 0.10 -0.02 -0.04 1.79 0.95 3kxlB1 LYS 40 HG2 -0.22 0.09 -0.06 -0.04 1.46 1.23 3kxlB1 LYS 40 HG3 -0.13 -0.13 -0.04 -0.04 1.46 1.11 3kxlB1 LYS 40 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.57 3kxlB1 LYS 40 HD3 -0.05 -0.05 -0.00 -0.04 1.68 1.54 3kxlB1 LYS 40 HE2 -0.45 0.01 -0.03 -0.04 2.99 2.49 3kxlB1 LYS 40 HE3 -0.18 0.04 -0.02 -0.04 2.99 2.80 3kxlB1 PHE 41 H 0.13 -0.08 -0.09 -0.55 8.34 7.74 3kxlB1 PHE 41 HA 0.13 0.32 0.86 -0.75 4.62 5.17 3kxlB1 PHE 41 HB2 0.05 0.18 -0.01 -0.04 3.15 3.33 3kxlB1 PHE 41 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 3kxlB1 PHE 41 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.13 3kxlB1 PHE 41 HE2 0.05 0.09 -0.06 -0.04 7.38 7.42 3kxlB1 PHE 41 HZ 0.06 0.04 -0.04 -0.04 7.32 7.35 3kxlB1 TYR 42 H 0.26 0.24 -0.26 -0.55 8.29 7.98 3kxlB1 TYR 42 HA -0.06 0.21 0.35 -0.75 4.56 4.30 3kxlB1 TYR 42 HB2 -0.81 -0.02 -0.20 -0.04 3.06 2.00 3kxlB1 TYR 42 HB3 -0.25 0.21 0.24 -0.04 2.98 3.14 3kxlB1 TYR 42 HD2 -0.36 0.03 -0.16 -0.04 7.15 6.62 3kxlB1 TYR 42 HE2 -0.09 0.00 -0.08 -0.04 6.85 6.64 3kxlB1 ILE 43 H 0.09 0.71 -0.47 -0.55 8.25 8.03 3kxlB1 ILE 43 HA -0.09 0.13 0.83 -0.75 4.18 4.30 3kxlB1 ILE 43 HB -0.31 -0.04 0.00 -0.04 1.89 1.50 3kxlB1 ILE 43 HG12 -0.09 0.23 0.04 -0.04 1.49 1.62 3kxlB1 ILE 43 HG13 -0.14 -0.04 -0.27 -0.04 1.21 0.71 3kxlB1 ILE 43 HG23 -0.42 0.02 -0.07 -0.04 0.93 0.42 3kxlB1 ILE 43 HD13 -0.43 0.00 -0.12 -0.04 0.88 0.29 3kxlB1 GLN 44 H -0.04 0.14 0.10 -0.55 8.47 8.13 3kxlB1 GLN 44 HA 0.05 0.06 0.39 -0.75 4.36 4.11 3kxlB1 GLN 44 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 3kxlB1 GLN 44 HB3 0.01 -0.11 0.03 -0.04 2.02 1.90 3kxlB1 GLN 44 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 3kxlB1 GLN 44 HG3 0.03 0.02 0.07 -0.04 2.39 2.46 3kxlB1 GLN 44 HE21 -0.03 0.29 -0.04 -0.04 6.97 7.14 3kxlB1 GLN 44 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3kxlB1 TYR 45 H 0.13 0.16 0.18 -0.55 8.29 8.21 3kxlB1 TYR 45 HA -0.32 0.15 0.29 -0.75 4.56 3.92 3kxlB1 TYR 45 HB2 -0.10 0.02 0.13 -0.04 3.06 3.07 3kxlB1 TYR 45 HB3 -0.07 -0.02 0.10 -0.04 2.98 2.95 3kxlB1 TYR 45 HD2 -0.55 -0.02 -0.09 -0.04 7.15 6.46 3kxlB1 TYR 45 HE2 -0.17 0.05 -0.03 -0.04 6.85 6.66 3kxlB1 ASP 46 H 0.02 0.03 -0.24 -0.55 8.40 7.66 3kxlB1 ASP 46 HA -0.12 0.14 0.40 -0.75 4.63 4.30 3kxlB1 ASP 46 HB2 -0.02 0.09 0.00 -0.04 2.71 2.74 3kxlB1 ASP 46 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3kxlB1 LYS 47 H -0.08 0.09 -0.17 -0.55 8.42 7.70 3kxlB1 LYS 47 HA -0.11 0.09 0.39 -0.75 4.32 3.94 3kxlB1 LYS 47 HB2 -0.07 0.03 0.04 -0.04 1.87 1.83 3kxlB1 LYS 47 HB3 -0.07 0.05 -0.06 -0.04 1.79 1.67 3kxlB1 LYS 47 HG2 -0.10 0.06 -0.00 -0.04 1.46 1.38 3kxlB1 LYS 47 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.32 3kxlB1 LYS 47 HD2 0.08 -0.07 0.02 -0.04 1.69 1.68 3kxlB1 LYS 47 HD3 0.06 0.05 -0.02 -0.04 1.68 1.73 3kxlB1 LYS 47 HE2 0.12 -0.00 0.01 -0.04 2.99 3.08 3kxlB1 LYS 47 HE3 0.08 0.04 -0.00 -0.04 2.99 3.07 3kxlB1 LEU 48 H -0.23 0.37 -0.33 -0.55 8.37 7.64 3kxlB1 LEU 48 HA -0.20 0.04 0.38 -0.75 4.35 3.82 3kxlB1 LEU 48 HB2 -0.28 -0.01 -0.05 -0.04 1.64 1.26 3kxlB1 LEU 48 HB3 -0.52 0.13 0.08 -0.04 1.64 1.28 3kxlB1 LEU 48 HG -0.34 0.03 -0.25 -0.04 1.64 1.04 3kxlB1 LEU 48 HD13 -0.13 0.00 0.02 -0.04 0.93 0.78 3kxlB1 LEU 48 HD23 -0.51 0.00 -0.04 -0.04 0.89 0.30 3kxlB1 GLN 49 H -0.41 0.44 -0.23 -0.55 8.47 7.72 3kxlB1 GLN 49 HA -0.24 0.06 0.46 -0.75 4.36 3.89 3kxlB1 GLN 49 HB2 -0.27 0.12 0.17 -0.04 2.15 2.13 3kxlB1 GLN 49 HB3 -0.18 -0.02 0.01 -0.04 2.02 1.79 3kxlB1 GLN 49 HG2 -1.17 0.14 0.07 -0.04 2.40 1.40 3kxlB1 GLN 49 HG3 -0.45 -0.06 0.01 -0.04 2.39 1.84 3kxlB1 GLN 49 HE21 -0.12 0.05 -0.03 -0.04 6.97 6.83 3kxlB1 GLN 49 HE22 -0.93 -0.04 -0.03 -0.04 7.69 6.65 3kxlB1 GLN 50 H -0.14 0.36 -0.16 -0.55 8.47 7.98 3kxlB1 GLN 50 HA -0.04 0.05 0.39 -0.75 4.36 4.00 3kxlB1 GLN 50 HB2 -0.08 0.10 0.11 -0.04 2.15 2.24 3kxlB1 GLN 50 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 3kxlB1 GLN 50 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.32 3kxlB1 GLN 50 HG3 -0.07 0.31 0.01 -0.04 2.39 2.60 3kxlB1 GLN 50 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.82 3kxlB1 GLN 50 HE22 -0.02 -0.00 -0.14 -0.04 7.69 7.49 3kxlB1 ILE 51 H -0.08 0.46 -0.30 -0.55 8.25 7.79 3kxlB1 ILE 51 HA 0.03 0.00 0.35 -0.75 4.18 3.81 3kxlB1 ILE 51 HB -0.04 0.17 0.08 -0.04 1.89 2.05 3kxlB1 ILE 51 HG12 -0.03 0.32 0.02 -0.04 1.49 1.76 3kxlB1 ILE 51 HG13 0.09 -0.09 -0.09 -0.04 1.21 1.08 3kxlB1 ILE 51 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 3kxlB1 ILE 51 HD13 0.11 -0.03 -0.12 -0.04 0.88 0.80 3kxlB1 LYS 52 H -0.08 0.34 -0.22 -0.55 8.42 7.91 3kxlB1 LYS 52 HA -0.02 0.04 0.42 -0.75 4.32 4.00 3kxlB1 LYS 52 HB2 -0.08 -0.01 0.04 -0.04 1.87 1.79 3kxlB1 LYS 52 HB3 -0.09 0.05 0.15 -0.04 1.79 1.86 3kxlB1 LYS 52 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 3kxlB1 LYS 52 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3kxlB1 LYS 52 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.54 3kxlB1 LYS 52 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.49 3kxlB1 LYS 52 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 3kxlB1 LYS 52 HE3 -0.00 0.01 0.09 -0.04 2.99 3.05 3kxlB1 ASN 53 H -0.04 0.58 -0.26 -0.55 8.53 8.26 3kxlB1 ASN 53 HA -0.01 0.06 0.56 -0.75 4.76 4.61 3kxlB1 ASN 53 HB2 -0.02 0.02 0.16 -0.04 2.88 3.00 3kxlB1 ASN 53 HB3 -0.01 -0.09 0.18 -0.04 2.79 2.83 3kxlB1 ASN 53 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 3kxlB1 ASN 53 HD22 -0.03 -0.06 -0.05 -0.04 7.74 7.55 3kxlB1 ASP 54 H 0.00 0.50 -0.72 -0.55 8.40 7.64 3kxlB1 ASP 54 HA 0.01 0.02 0.72 -0.75 4.63 4.63 3kxlB1 ASP 54 HB2 0.03 0.22 -0.22 -0.04 2.71 2.69 3kxlB1 ASP 54 HB3 0.03 0.13 0.09 -0.04 2.70 2.91 3kxlB1 GLU 55 H 0.01 0.16 0.07 -0.55 8.60 8.30 3kxlB1 GLU 55 HA 0.02 0.20 0.43 -0.75 4.29 4.18 3kxlB1 GLU 55 HB2 0.01 -0.03 0.05 -0.04 2.09 2.09 3kxlB1 GLU 55 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 3kxlB1 GLU 55 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3kxlB1 GLU 55 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 3kxlB1 GLU 56 H 0.02 0.01 -0.65 -0.55 8.60 7.44 3kxlB1 GLU 56 HA 0.02 0.20 0.72 -0.75 4.29 4.47 3kxlB1 GLU 56 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.03 3kxlB1 GLU 56 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 3kxlB1 GLU 56 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 3kxlB1 GLU 56 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.12 3kxlB1 ILE 57 H 0.03 0.47 -0.30 -0.55 8.25 7.91 3kxlB1 ILE 57 HA 0.06 0.06 0.83 -0.75 4.18 4.38 3kxlB1 ILE 57 HB 0.05 0.26 0.10 -0.04 1.89 2.26 3kxlB1 ILE 57 HG12 0.05 -0.11 -0.31 -0.04 1.49 1.08 3kxlB1 ILE 57 HG13 0.08 -0.00 -0.08 -0.04 1.21 1.16 3kxlB1 ILE 57 HG23 0.08 -0.05 -0.19 -0.04 0.93 0.72 3kxlB1 ILE 57 HD13 0.06 0.06 -0.19 -0.04 0.88 0.77 3kxlB1 SER 58 H 0.08 0.18 -0.01 -0.55 8.46 8.16 3kxlB1 SER 58 HA 0.05 0.22 0.91 -0.75 4.49 4.92 3kxlB1 SER 58 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 3kxlB1 SER 58 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.87 3kxlB1 THR 59 H 0.10 0.02 0.04 -0.55 8.28 7.90 3kxlB1 THR 59 HA 0.09 0.23 0.78 -0.75 4.39 4.74 3kxlB1 THR 59 HB 0.21 0.07 0.05 -0.04 4.32 4.61 3kxlB1 THR 59 HG23 0.00 -0.03 -0.33 -0.04 1.22 0.81 3kxlB1 LEU 60 H 0.05 0.90 0.32 -0.55 8.37 9.10 3kxlB1 LEU 60 HA 0.10 0.06 1.01 -0.75 4.35 4.76 3kxlB1 LEU 60 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 3kxlB1 LEU 60 HB3 0.02 0.07 0.21 -0.04 1.64 1.90 3kxlB1 LEU 60 HG -0.01 -0.07 -0.29 -0.04 1.64 1.23 3kxlB1 LEU 60 HD13 0.20 0.03 -0.08 -0.04 0.93 1.03 3kxlB1 LEU 60 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3kxlB1 ILE 61 H 0.10 0.83 0.32 -0.55 8.25 8.96 3kxlB1 ILE 61 HA 0.00 0.31 1.11 -0.75 4.18 4.85 3kxlB1 ILE 61 HB 0.00 -0.01 0.00 -0.04 1.89 1.84 3kxlB1 ILE 61 HG12 -0.14 0.02 -0.28 -0.04 1.49 1.04 3kxlB1 ILE 61 HG13 -0.12 -0.01 -0.46 -0.04 1.21 0.58 3kxlB1 ILE 61 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.53 3kxlB1 ILE 61 HD13 -0.49 0.01 -0.20 -0.04 0.88 0.17 3kxlB1 ILE 62 H -0.02 0.69 0.34 -0.55 8.25 8.71 3kxlB1 ILE 62 HA 0.17 0.09 1.05 -0.75 4.18 4.74 3kxlB1 ILE 62 HB -0.20 -0.03 0.18 -0.04 1.89 1.80 3kxlB1 ILE 62 HG12 -0.17 0.00 -0.14 -0.04 1.49 1.15 3kxlB1 ILE 62 HG13 -0.10 0.05 -0.18 -0.04 1.21 0.93 3kxlB1 ILE 62 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.62 3kxlB1 ILE 62 HD13 -0.26 -0.00 -0.07 -0.04 0.88 0.51 3kxlB1 PHE 63 H 0.25 0.63 0.20 -0.55 8.34 8.87 3kxlB1 PHE 63 HA -0.05 0.03 0.41 -0.75 4.62 4.26 3kxlB1 PHE 63 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 3kxlB1 PHE 63 HB3 0.03 -0.06 0.29 -0.04 3.06 3.28 3kxlB1 PHE 63 HD2 -0.06 -0.02 0.02 -0.04 7.28 7.18 3kxlB1 PHE 63 HE2 -0.22 0.02 -0.03 -0.04 7.38 7.11 3kxlB1 PHE 63 HZ -0.05 0.03 -0.05 -0.04 7.32 7.22 3kxlB1 GLU 64 H -0.23 0.57 0.45 -0.55 8.60 8.84 3kxlB1 GLU 64 HA -0.29 0.10 0.49 -0.75 4.29 3.84 3kxlB1 GLU 64 HB2 -0.23 -0.03 -0.36 -0.04 2.09 1.43 3kxlB1 GLU 64 HB3 -0.34 0.04 -0.07 -0.04 1.99 1.58 3kxlB1 GLU 64 HG2 0.01 0.24 0.18 -0.04 2.34 2.73 3kxlB1 GLU 64 HG3 0.15 -0.00 -0.05 -0.04 2.34 2.39 3kxlB1 GLN 65 H -0.17 0.23 0.14 -0.55 8.47 8.12 3kxlB1 GLN 65 HA -0.07 0.02 0.98 -0.75 4.36 4.53 3kxlB1 GLN 65 HB2 -0.09 -0.03 0.10 -0.04 2.15 2.09 3kxlB1 GLN 65 HB3 -0.05 0.03 0.20 -0.04 2.02 2.17 3kxlB1 GLN 65 HG2 0.09 0.09 -0.18 -0.04 2.40 2.36 3kxlB1 GLN 65 HG3 0.10 -0.03 0.06 -0.04 2.39 2.47 3kxlB1 GLN 65 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 3kxlB1 GLN 65 HE22 -0.04 -0.03 0.04 -0.04 7.69 7.63 3kxlB1 LEU 66 H 0.00 0.11 0.17 -0.55 8.37 8.10 3kxlB1 LEU 66 HA -0.28 0.12 0.66 -0.75 4.35 4.09 3kxlB1 LEU 66 HB2 -0.53 -0.01 0.04 -0.04 1.64 1.10 3kxlB1 LEU 66 HB3 -0.39 0.05 -0.00 -0.04 1.64 1.25 3kxlB1 LEU 66 HG -0.47 -0.04 -0.08 -0.04 1.64 1.01 3kxlB1 LEU 66 HD13 -0.66 0.02 -0.11 -0.04 0.93 0.13 3kxlB1 LEU 66 HD23 -1.01 0.01 -0.17 -0.04 0.89 -0.32 3kxlB1 LYS 67 H 0.42 0.11 0.17 -0.55 8.42 8.57 3kxlB1 LYS 67 HA 0.12 0.21 0.65 -0.75 4.32 4.55 3kxlB1 LYS 67 HB2 0.14 -0.06 0.11 -0.04 1.87 2.01 3kxlB1 LYS 67 HB3 0.05 0.05 0.15 -0.04 1.79 2.00 3kxlB1 LYS 67 HG2 0.23 -0.01 0.08 -0.04 1.46 1.72 3kxlB1 LYS 67 HG3 0.12 0.04 0.06 -0.04 1.46 1.63 3kxlB1 LYS 67 HD2 0.09 0.02 -0.13 -0.04 1.69 1.63 3kxlB1 LYS 67 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 3kxlB1 LYS 67 HE2 0.04 0.00 0.04 -0.04 2.99 3.02 3kxlB1 LYS 67 HE3 0.03 0.02 0.10 -0.04 2.99 3.09 3kxlB1 PRO 68 HA 0.10 0.07 0.39 -0.51 4.44 4.49 3kxlB1 PRO 68 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 3kxlB1 PRO 68 HB3 -0.06 0.16 -0.09 -0.04 2.02 1.99 3kxlB1 PRO 68 HG2 -0.06 0.07 0.05 -0.04 2.03 2.05 3kxlB1 PRO 68 HG3 -0.13 0.08 -0.00 -0.04 2.03 1.93 3kxlB1 PRO 68 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 3kxlB1 PRO 68 HD3 -0.01 0.17 0.25 -0.04 3.65 4.01 3kxlB1 ARG 69 H -0.06 0.08 -0.22 -0.55 8.46 7.71 3kxlB1 ARG 69 HA -0.07 0.16 0.44 -0.75 4.34 4.12 3kxlB1 ARG 69 HB2 -0.18 0.04 0.10 -0.04 1.90 1.82 3kxlB1 ARG 69 HB3 -0.12 0.01 0.11 -0.04 1.80 1.75 3kxlB1 ARG 69 HG2 -0.29 -0.14 0.02 -0.04 1.67 1.22 3kxlB1 ARG 69 HG3 -0.63 0.11 -0.17 -0.04 1.67 0.95 3kxlB1 ARG 69 HD2 -0.25 0.01 0.01 -0.04 3.22 2.95 3kxlB1 ARG 69 HD3 -0.16 -0.03 0.02 -0.04 3.22 3.01 3kxlB1 HIS 70 H -0.09 0.21 -0.30 -0.55 8.41 7.68 3kxlB1 HIS 70 HA -0.08 0.34 0.56 -0.75 4.63 4.69 3kxlB1 HIS 70 HB2 -0.19 0.10 0.08 -0.04 3.26 3.21 3kxlB1 HIS 70 HB3 -0.17 -0.01 -0.12 -0.04 3.20 2.87 3kxlB1 HIS 70 HD2 0.02 -0.15 -0.70 -0.04 6.97 6.09 3kxlB1 HIS 70 HE1 0.07 0.01 0.01 -0.04 7.75 7.80 3kxlB1 PHE 71 H 0.19 0.32 -0.10 -0.55 8.34 8.19 3kxlB1 PHE 71 HA 0.04 -0.01 0.37 -0.75 4.62 4.26 3kxlB1 PHE 71 HB2 -0.03 0.14 0.14 -0.04 3.15 3.36 3kxlB1 PHE 71 HB3 -0.00 0.05 -0.03 -0.04 3.06 3.03 3kxlB1 PHE 71 HD2 -0.01 0.08 -0.14 -0.04 7.28 7.16 3kxlB1 PHE 71 HE2 0.04 0.07 -0.07 -0.04 7.38 7.38 3kxlB1 PHE 71 HZ 0.11 -0.23 0.04 -0.04 7.32 7.20 3kxlB1 ILE 72 H 0.11 0.48 -0.18 -0.55 8.25 8.12 3kxlB1 ILE 72 HA 0.07 0.05 0.33 -0.75 4.18 3.88 3kxlB1 ILE 72 HB -0.01 0.01 0.17 -0.04 1.89 2.03 3kxlB1 ILE 72 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 3kxlB1 ILE 72 HG13 0.04 0.16 0.17 -0.04 1.21 1.54 3kxlB1 ILE 72 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 3kxlB1 ILE 72 HD13 -0.02 0.04 0.06 -0.04 0.88 0.92 3kxlB1 ASN 73 H -0.01 0.53 -0.09 -0.55 8.53 8.42 3kxlB1 ASN 73 HA 0.07 0.03 0.44 -0.75 4.76 4.54 3kxlB1 ASN 73 HB2 -0.18 0.22 0.18 -0.04 2.88 3.06 3kxlB1 ASN 73 HB3 -0.36 -0.16 -0.04 -0.04 2.79 2.19 3kxlB1 ASN 73 HD21 -0.27 -0.10 0.04 -0.04 7.03 6.67 3kxlB1 ASN 73 HD22 -0.51 0.05 0.08 -0.04 7.74 7.32 3kxlB1 ILE 74 H 0.12 0.67 -0.09 -0.55 8.25 8.40 3kxlB1 ILE 74 HA 0.20 -0.04 0.49 -0.75 4.18 4.07 3kxlB1 ILE 74 HB 0.03 0.08 0.12 -0.04 1.89 2.08 3kxlB1 ILE 74 HG12 0.17 -0.12 0.06 -0.04 1.49 1.56 3kxlB1 ILE 74 HG13 0.15 0.24 0.15 -0.04 1.21 1.71 3kxlB1 ILE 74 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 3kxlB1 ILE 74 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 3kxlB1 ARG 75 H 0.11 0.73 -0.03 -0.55 8.46 8.71 3kxlB1 ARG 75 HA 0.07 0.13 0.37 -0.75 4.34 4.15 3kxlB1 ARG 75 HB2 0.09 0.09 0.06 -0.04 1.90 2.10 3kxlB1 ARG 75 HB3 0.07 0.00 0.01 -0.04 1.80 1.84 3kxlB1 ARG 75 HG2 0.11 -0.00 0.04 -0.04 1.67 1.78 3kxlB1 ARG 75 HG3 0.17 -0.01 0.10 -0.04 1.67 1.89 3kxlB1 ARG 75 HD2 0.12 -0.02 -0.12 -0.04 3.22 3.16 3kxlB1 ARG 75 HD3 0.07 0.01 -0.02 -0.04 3.22 3.25 3kxlB1 ARG 76 H 0.10 0.21 -0.63 -0.55 8.46 7.58 3kxlB1 ARG 76 HA 0.06 0.05 0.44 -0.75 4.34 4.13 3kxlB1 ARG 76 HB2 0.07 0.28 0.16 -0.04 1.90 2.37 3kxlB1 ARG 76 HB3 0.13 0.03 0.07 -0.04 1.80 1.98 3kxlB1 ARG 76 HG2 0.07 -0.09 -0.02 -0.04 1.67 1.58 3kxlB1 ARG 76 HG3 0.06 -0.02 0.03 -0.04 1.67 1.69 3kxlB1 ARG 76 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 3kxlB1 ARG 76 HD3 0.04 0.06 -0.00 -0.04 3.22 3.28 3kxlB1 GLU 77 H 0.11 0.31 -0.21 -0.55 8.60 8.26 3kxlB1 GLU 77 HA 0.05 0.03 0.58 -0.75 4.29 4.20 3kxlB1 GLU 77 HB2 0.01 0.06 0.20 -0.04 2.09 2.32 3kxlB1 GLU 77 HB3 -0.06 -0.08 -0.03 -0.04 1.99 1.78 3kxlB1 GLU 77 HG2 0.23 0.15 0.04 -0.04 2.34 2.72 3kxlB1 GLU 77 HG3 -0.09 -0.12 -0.00 -0.04 2.34 2.09 3kxlB1 LEU 78 H 0.03 0.66 0.07 -0.55 8.37 8.58 3kxlB1 LEU 78 HA 0.00 -0.01 0.57 -0.75 4.35 4.16 3kxlB1 LEU 78 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 3kxlB1 LEU 78 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 3kxlB1 LEU 78 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 3kxlB1 LEU 78 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 3kxlB1 LEU 78 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 3kxlB1 LYS 79 H 0.02 0.42 0.01 -0.55 8.42 8.31 3kxlB1 LYS 79 HA 0.03 0.27 0.19 -0.75 4.32 4.06 3kxlB1 LYS 79 HB2 0.02 -0.11 0.10 -0.04 1.87 1.84 3kxlB1 LYS 79 HB3 0.02 -0.06 0.04 -0.04 1.79 1.76 3kxlB1 LYS 79 HG2 0.03 0.19 0.04 -0.04 1.46 1.67 3kxlB1 LYS 79 HG3 0.03 0.19 0.09 -0.04 1.46 1.73 3kxlB1 LYS 79 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 3kxlB1 LYS 79 HD3 0.03 -0.02 0.08 -0.04 1.68 1.72 3kxlB1 LYS 79 HE2 0.02 0.02 0.08 -0.04 2.99 3.06 3kxlB1 LYS 79 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 3kxlB1 GLY 80 H 0.02 -0.03 -0.15 -0.55 8.43 7.73 3kxlB1 GLY 80 HA2 0.02 0.15 0.69 -0.51 4.01 4.37 3kxlB1 GLY 80 HA3 0.02 -0.06 0.27 -0.51 4.01 3.72 3kxlB1 LYS 81 H 0.03 -0.02 -0.22 -0.55 8.42 7.66 3kxlB1 LYS 81 HA 0.04 0.20 0.70 -0.75 4.32 4.51 3kxlB1 LYS 81 HB2 0.03 -0.07 -0.07 -0.04 1.87 1.72 3kxlB1 LYS 81 HB3 0.04 -0.03 -0.13 -0.04 1.79 1.63 3kxlB1 LYS 81 HG2 0.03 0.10 0.01 -0.04 1.46 1.56 3kxlB1 LYS 81 HG3 0.02 -0.18 -0.08 -0.04 1.46 1.18 3kxlB1 LYS 81 HD2 0.02 -0.13 -0.07 -0.04 1.69 1.47 3kxlB1 LYS 81 HD3 0.03 -0.02 -0.15 -0.04 1.68 1.50 3kxlB1 LYS 81 HE2 0.02 0.14 0.11 -0.04 2.99 3.22 3kxlB1 LYS 81 HE3 0.01 -0.14 0.04 -0.04 2.99 2.86 3kxlB1 GLU 82 H 0.06 0.46 0.23 -0.55 8.60 8.81 3kxlB1 GLU 82 HA 0.07 0.19 0.74 -0.75 4.29 4.53 3kxlB1 GLU 82 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 3kxlB1 GLU 82 HB3 0.10 -0.07 0.11 -0.04 1.99 2.08 3kxlB1 GLU 82 HG2 0.10 -0.00 -0.02 -0.04 2.34 2.37 3kxlB1 GLU 82 HG3 0.08 -0.05 0.05 -0.04 2.34 2.37 3kxlB1 VAL 83 H 0.09 0.26 0.21 -0.55 8.24 8.25 3kxlB1 VAL 83 HA 0.05 0.23 1.02 -0.75 4.13 4.68 3kxlB1 VAL 83 HB 0.05 0.06 -0.14 -0.04 2.12 2.04 3kxlB1 VAL 83 HG13 0.19 -0.00 0.01 -0.04 0.97 1.12 3kxlB1 VAL 83 HG23 -0.04 -0.03 -0.08 -0.04 0.95 0.76 3kxlB1 LEU 84 H 0.03 0.81 0.44 -0.55 8.37 9.10 3kxlB1 LEU 84 HA 0.21 0.11 0.87 -0.75 4.35 4.78 3kxlB1 LEU 84 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.50 3kxlB1 LEU 84 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 3kxlB1 LEU 84 HG 0.04 -0.05 -0.52 -0.04 1.64 1.07 3kxlB1 LEU 84 HD13 -0.05 0.02 -0.18 -0.04 0.93 0.68 3kxlB1 LEU 84 HD23 0.07 0.06 -0.02 -0.04 0.89 0.96 3kxlB1 ASP 85 H 0.18 0.04 0.20 -0.55 8.40 8.27 3kxlB1 ASP 85 HA -0.07 0.42 1.05 -0.75 4.63 5.28 3kxlB1 ASP 85 HB2 -0.12 0.41 0.50 -0.04 2.71 3.46 3kxlB1 ASP 85 HB3 -0.10 0.03 0.12 -0.04 2.70 2.71 3kxlB1 LYS 86 H -0.21 0.61 0.42 -0.55 8.42 8.69 3kxlB1 LYS 86 HA -0.26 0.09 0.37 -0.75 4.32 3.76 3kxlB1 LYS 86 HB2 -0.76 -0.02 0.01 -0.04 1.87 1.05 3kxlB1 LYS 86 HB3 -0.35 -0.02 -0.01 -0.04 1.79 1.37 3kxlB1 LYS 86 HG2 -0.31 0.00 -0.34 -0.04 1.46 0.77 3kxlB1 LYS 86 HG3 -0.53 0.01 -0.03 -0.04 1.46 0.87 3kxlB1 LYS 86 HD2 -0.36 -0.05 -0.08 -0.04 1.69 1.17 3kxlB1 LYS 86 HD3 -0.30 0.10 -0.05 -0.04 1.68 1.39 3kxlB1 LYS 86 HE2 -1.18 -0.01 -0.06 -0.04 2.99 1.71 3kxlB1 LYS 86 HE3 -1.07 -0.04 -0.15 -0.04 2.99 1.70 3kxlB1 ILE 87 H -0.19 0.11 -0.05 -0.55 8.25 7.58 3kxlB1 ILE 87 HA -0.27 0.09 0.35 -0.75 4.18 3.59 3kxlB1 ILE 87 HB -0.63 -0.00 0.11 -0.04 1.89 1.33 3kxlB1 ILE 87 HG12 -0.25 0.01 0.03 -0.04 1.49 1.23 3kxlB1 ILE 87 HG13 -0.21 -0.07 0.08 -0.04 1.21 0.96 3kxlB1 ILE 87 HG23 -0.76 0.03 -0.14 -0.04 0.93 0.02 3kxlB1 ILE 87 HD13 -0.22 0.02 0.03 -0.04 0.88 0.67 3kxlB1 LEU 88 H -0.10 0.00 -0.13 -0.55 8.37 7.60 3kxlB1 LEU 88 HA -0.12 0.12 0.44 -0.75 4.35 4.04 3kxlB1 LEU 88 HB2 0.07 -0.22 0.18 -0.04 1.64 1.63 3kxlB1 LEU 88 HB3 0.02 0.14 0.06 -0.04 1.64 1.81 3kxlB1 LEU 88 HG 0.12 -0.12 0.07 -0.04 1.64 1.67 3kxlB1 LEU 88 HD13 0.02 0.02 0.09 -0.04 0.93 1.02 3kxlB1 LEU 88 HD23 0.01 0.03 -0.01 -0.04 0.89 0.89 3kxlB1 LEU 89 H -0.09 0.45 -0.27 -0.55 8.37 7.91 3kxlB1 LEU 89 HA -0.05 0.12 0.40 -0.75 4.35 4.06 3kxlB1 LEU 89 HB2 -0.05 0.00 -0.05 -0.04 1.64 1.50 3kxlB1 LEU 89 HB3 -0.06 0.03 0.10 -0.04 1.64 1.67 3kxlB1 LEU 89 HG -0.01 -0.00 -0.37 -0.04 1.64 1.22 3kxlB1 LEU 89 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 3kxlB1 LEU 89 HD23 0.09 -0.04 -0.20 -0.04 0.89 0.70 3kxlB1 LEU 90 H -0.20 0.59 -0.01 -0.55 8.37 8.20 3kxlB1 LEU 90 HA -0.29 0.04 0.38 -0.75 4.35 3.72 3kxlB1 LEU 90 HB2 -0.38 0.05 0.14 -0.04 1.64 1.41 3kxlB1 LEU 90 HB3 -0.70 -0.02 -0.02 -0.04 1.64 0.86 3kxlB1 LEU 90 HG -0.16 0.18 0.10 -0.04 1.64 1.72 3kxlB1 LEU 90 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.66 3kxlB1 LEU 90 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3kxlB1 LEU 91 H -0.32 0.50 -0.20 -0.55 8.37 7.80 3kxlB1 LEU 91 HA -0.34 -0.01 0.40 -0.75 4.35 3.64 3kxlB1 LEU 91 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 3kxlB1 LEU 91 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 3kxlB1 LEU 91 HG -0.20 0.07 0.04 -0.04 1.64 1.50 3kxlB1 LEU 91 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 3kxlB1 LEU 91 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 3kxlB1 GLU 92 H -0.11 0.38 -0.36 -0.55 8.60 7.97 3kxlB1 GLU 92 HA 0.02 0.03 0.48 -0.75 4.29 4.06 3kxlB1 GLU 92 HB2 0.01 0.11 0.17 -0.04 2.09 2.33 3kxlB1 GLU 92 HB3 0.04 0.09 0.08 -0.04 1.99 2.15 3kxlB1 GLU 92 HG2 0.08 0.06 -0.01 -0.04 2.34 2.43 3kxlB1 GLU 92 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 3kxlB1 ILE 93 H -0.08 0.37 -0.20 -0.55 8.25 7.79 3kxlB1 ILE 93 HA 0.09 0.15 0.51 -0.75 4.18 4.17 3kxlB1 ILE 93 HB -0.02 0.06 0.14 -0.04 1.89 2.03 3kxlB1 ILE 93 HG12 0.09 0.07 -0.09 -0.04 1.49 1.51 3kxlB1 ILE 93 HG13 0.02 0.24 -0.01 -0.04 1.21 1.41 3kxlB1 ILE 93 HG23 0.31 -0.02 -0.12 -0.04 0.93 1.06 3kxlB1 ILE 93 HD13 0.07 -0.04 -0.11 -0.04 0.88 0.75 3kxlB1 PHE 94 H -0.02 0.56 -0.08 -0.55 8.34 8.25 3kxlB1 PHE 94 HA 0.10 -0.01 0.40 -0.75 4.62 4.36 3kxlB1 PHE 94 HB2 0.04 0.13 0.12 -0.04 3.15 3.40 3kxlB1 PHE 94 HB3 0.03 -0.03 -0.06 -0.04 3.06 2.97 3kxlB1 PHE 94 HD2 0.07 -0.05 -0.13 -0.04 7.28 7.13 3kxlB1 PHE 94 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.37 3kxlB1 PHE 94 HZ 0.12 -0.07 -0.09 -0.04 7.32 7.24 3kxlB1 ALA 95 H 0.14 0.41 -0.34 -0.55 8.40 8.06 3kxlB1 ALA 95 HA 0.08 -0.04 0.28 -0.75 4.34 3.92 3kxlB1 ALA 95 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3kxlB1 LEU 96 H 0.07 0.23 -0.57 -0.55 8.37 7.55 3kxlB1 LEU 96 HA -0.05 0.09 0.56 -0.75 4.35 4.20 3kxlB1 LEU 96 HB2 -0.16 0.11 0.16 -0.04 1.64 1.71 3kxlB1 LEU 96 HB3 -0.22 0.01 0.02 -0.04 1.64 1.42 3kxlB1 LEU 96 HG 0.01 0.23 0.12 -0.04 1.64 1.95 3kxlB1 LEU 96 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 3kxlB1 LEU 96 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 3kxlB1 HIS 97 H 0.11 0.28 -0.10 -0.55 8.41 8.15 3kxlB1 HIS 97 HA -0.05 0.19 0.58 -0.75 4.63 4.60 3kxlB1 HIS 97 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.23 3kxlB1 HIS 97 HB3 -0.07 -0.12 0.08 -0.04 3.20 3.05 3kxlB1 HIS 97 HD2 0.10 0.29 -0.03 -0.04 6.97 7.28 3kxlB1 HIS 97 HE1 -0.08 -0.14 -0.06 -0.04 7.75 7.42 3kxlB1 ALA 98 H 0.06 0.16 -0.59 -0.55 8.40 7.48 3kxlB1 ALA 98 HA 0.00 -0.14 0.35 -0.75 4.34 3.79 3kxlB1 ALA 98 HB3 0.03 0.03 -0.42 -0.04 1.41 1.01 3kxlB1 GLY 99 H -0.03 -0.07 0.28 -0.55 8.43 8.07 3kxlB1 GLY 99 HA2 -0.03 0.27 0.86 -0.51 4.01 4.61 3kxlB1 GLY 99 HA3 -0.05 0.01 0.34 -0.51 4.01 3.81 3kxlB1 SER 100 H -0.05 0.02 0.22 -0.55 8.46 8.11 3kxlB1 SER 100 HA -0.07 0.23 0.69 -0.75 4.49 4.59 3kxlB1 SER 100 HB2 -0.05 -0.09 0.16 -0.04 3.95 3.92 3kxlB1 SER 100 HB3 -0.12 0.15 0.13 -0.04 3.93 4.05 3kxlB1 LYS 101 H -0.03 0.21 0.18 -0.55 8.42 8.23 3kxlB1 LYS 101 HA -0.01 0.17 0.38 -0.75 4.32 4.11 3kxlB1 LYS 101 HB2 -0.01 0.10 0.11 -0.04 1.87 2.03 3kxlB1 LYS 101 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.83 3kxlB1 LYS 101 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.19 3kxlB1 LYS 101 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 3kxlB1 LYS 101 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 3kxlB1 LYS 101 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.62 3kxlB1 LYS 101 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 3kxlB1 LYS 101 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3kxlB1 GLU 102 H -0.01 0.11 -0.10 -0.55 8.60 8.05 3kxlB1 GLU 102 HA 0.01 0.08 0.42 -0.75 4.29 4.04 3kxlB1 GLU 102 HB2 0.01 0.04 0.09 -0.04 2.09 2.18 3kxlB1 GLU 102 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 3kxlB1 GLU 102 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 3kxlB1 GLU 102 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 3kxlB1 ALA 103 H -0.00 0.10 -0.37 -0.55 8.40 7.58 3kxlB1 ALA 103 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3kxlB1 ALA 103 HB3 -0.02 0.10 0.06 -0.04 1.41 1.51 3kxlB1 LYS 104 H 0.01 0.40 -0.14 -0.55 8.42 8.13 3kxlB1 LYS 104 HA 0.03 0.08 0.98 -0.75 4.32 4.65 3kxlB1 LYS 104 HB2 0.01 0.11 -0.03 -0.04 1.87 1.92 3kxlB1 LYS 104 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.61 3kxlB1 LYS 104 HG2 -0.00 0.20 -0.77 -0.04 1.46 0.85 3kxlB1 LYS 104 HG3 0.00 -0.04 -0.31 -0.04 1.46 1.07 3kxlB1 LYS 104 HD2 0.01 -0.05 0.23 -0.04 1.69 1.84 3kxlB1 LYS 104 HD3 0.02 -0.05 4.13 -0.04 1.68 5.74 3kxlB1 LYS 104 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 3kxlB1 LYS 104 HE3 0.00 0.19 0.11 -0.04 2.99 3.25 3kxlB1 MET 105 H 0.02 0.51 -0.22 -0.55 8.47 8.22 3kxlB1 MET 105 HA 0.02 0.03 0.38 -0.75 4.52 4.20 3kxlB1 MET 105 HB2 0.02 0.07 0.15 -0.04 2.15 2.35 3kxlB1 MET 105 HB3 0.02 -0.05 0.01 -0.04 2.03 1.96 3kxlB1 MET 105 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.57 3kxlB1 MET 105 HG3 0.01 0.24 0.05 -0.04 2.56 2.82 3kxlB1 MET 105 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 3kxlB1 GLN 106 H 0.03 0.66 -0.03 -0.55 8.47 8.58 3kxlB1 GLN 106 HA 0.04 -0.02 0.41 -0.75 4.36 4.03 3kxlB1 GLN 106 HB2 0.03 0.14 0.18 -0.04 2.15 2.46 3kxlB1 GLN 106 HB3 0.05 -0.12 -0.08 -0.04 2.02 1.82 3kxlB1 GLN 106 HG2 0.03 0.10 0.08 -0.04 2.40 2.57 3kxlB1 GLN 106 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 3kxlB1 GLN 106 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 3kxlB1 GLN 106 HE22 0.03 0.02 -0.02 -0.04 7.69 7.67 3kxlB1 ILE 107 H 0.06 0.66 -0.19 -0.55 8.25 8.23 3kxlB1 ILE 107 HA 0.12 -0.08 0.43 -0.75 4.18 3.90 3kxlB1 ILE 107 HB 0.08 0.16 0.15 -0.04 1.89 2.23 3kxlB1 ILE 107 HG12 0.22 -0.12 -0.04 -0.04 1.49 1.51 3kxlB1 ILE 107 HG13 0.08 0.18 0.10 -0.04 1.21 1.53 3kxlB1 ILE 107 HG23 0.12 -0.04 -0.06 -0.04 0.93 0.91 3kxlB1 ILE 107 HD13 0.11 -0.03 -0.42 -0.04 0.88 0.50 3kxlB1 GLU 108 H 0.04 0.59 -0.06 -0.55 8.60 8.62 3kxlB1 GLU 108 HA 0.03 0.02 0.45 -0.75 4.29 4.04 3kxlB1 GLU 108 HB2 0.03 0.09 0.14 -0.04 2.09 2.30 3kxlB1 GLU 108 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 3kxlB1 GLU 108 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 3kxlB1 GLU 108 HG3 0.02 -0.06 -0.12 -0.04 2.34 2.13 3kxlB1 LEU 109 H 0.04 0.73 -0.12 -0.55 8.37 8.46 3kxlB1 LEU 109 HA 0.03 -0.01 0.48 -0.75 4.35 4.09 3kxlB1 LEU 109 HB2 0.04 0.16 0.23 -0.04 1.64 2.03 3kxlB1 LEU 109 HB3 0.03 -0.07 0.00 -0.04 1.64 1.57 3kxlB1 LEU 109 HG 0.02 0.11 0.03 -0.04 1.64 1.76 3kxlB1 LEU 109 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 3kxlB1 LEU 109 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3kxlB1 ALA 110 H 0.05 0.59 -0.04 -0.55 8.40 8.45 3kxlB1 ALA 110 HA 0.05 0.00 0.44 -0.75 4.34 4.08 3kxlB1 ALA 110 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 3kxlB1 ARG 111 H 0.04 0.48 -0.31 -0.55 8.46 8.11 3kxlB1 ARG 111 HA 0.03 -0.03 0.41 -0.75 4.34 3.99 3kxlB1 ARG 111 HB2 0.01 0.03 0.08 -0.04 1.90 1.99 3kxlB1 ARG 111 HB3 0.02 0.14 0.19 -0.04 1.80 2.11 3kxlB1 ARG 111 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 3kxlB1 ARG 111 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 3kxlB1 ARG 111 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3kxlB1 ARG 111 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 3kxlB1 LEU 112 H 0.03 0.62 -0.08 -0.55 8.37 8.39 3kxlB1 LEU 112 HA 0.01 0.03 0.55 -0.75 4.35 4.18 3kxlB1 LEU 112 HB2 0.02 0.11 0.22 -0.04 1.64 1.95 3kxlB1 LEU 112 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 3kxlB1 LEU 112 HG 0.02 0.28 0.11 -0.04 1.64 2.01 3kxlB1 LEU 112 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3kxlB1 LEU 112 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 3kxlB1 LYS 113 H 0.04 0.69 0.04 -0.55 8.42 8.63 3kxlB1 LYS 113 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 3kxlB1 LYS 113 HB2 0.06 0.10 0.12 -0.04 1.87 2.10 3kxlB1 LYS 113 HB3 0.04 -0.06 0.09 -0.04 1.79 1.82 3kxlB1 LYS 113 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 3kxlB1 LYS 113 HG3 0.03 0.22 0.11 -0.04 1.46 1.78 3kxlB1 LYS 113 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 3kxlB1 LYS 113 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 3kxlB1 LYS 113 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 3kxlB1 LYS 113 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 3kxlB1 TYR 114 H 0.12 0.28 -0.70 -0.55 8.29 7.43 3kxlB1 TYR 114 HA -0.05 0.07 0.70 -0.75 4.56 4.52 3kxlB1 TYR 114 HB2 -0.04 0.06 0.06 -0.04 3.06 3.09 3kxlB1 TYR 114 HB3 -0.08 0.13 0.07 -0.04 2.98 3.07 3kxlB1 TYR 114 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.01 3kxlB1 TYR 114 HE2 -0.09 -0.05 0.03 -0.04 6.85 6.70 3kxlB1 GLU 115 H -0.00 0.31 -0.11 -0.55 8.60 8.24 3kxlB1 GLU 115 HA -0.22 0.07 0.72 -0.75 4.29 4.11 3kxlB1 GLU 115 HB2 -0.03 0.16 0.15 -0.04 2.09 2.33 3kxlB1 GLU 115 HB3 -0.04 0.01 0.16 -0.04 1.99 2.08 3kxlB1 GLU 115 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 3kxlB1 GLU 115 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.18 3kxlB1 LEU 116 H -0.05 0.66 0.11 -0.55 8.37 8.55 3kxlB1 LEU 116 HA -0.05 0.02 0.45 -0.75 4.35 4.01 3kxlB1 LEU 116 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 3kxlB1 LEU 116 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.49 3kxlB1 LEU 116 HG -0.01 -0.02 -0.00 -0.04 1.64 1.56 3kxlB1 LEU 116 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 3kxlB1 LEU 116 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3kxlB1 PRO 117 HA -0.06 0.03 0.36 -0.51 4.44 4.26 3kxlB1 PRO 117 HB2 -0.15 0.04 -0.06 -0.04 2.28 2.07 3kxlB1 PRO 117 HB3 -0.07 -0.02 0.09 -0.04 2.02 1.97 3kxlB1 PRO 117 HG2 -0.10 0.09 0.09 -0.04 2.03 2.07 3kxlB1 PRO 117 HG3 -0.05 -0.01 0.08 -0.04 2.03 2.00 3kxlB1 PRO 117 HD2 -0.14 0.09 -0.59 -0.04 3.68 2.99 3kxlB1 PRO 117 HD3 -0.06 0.12 0.03 -0.04 3.65 3.70 3kxlB1 ILE 118 H -0.16 0.27 -0.71 -0.55 8.25 7.10 3kxlB1 ILE 118 HA -0.08 -0.04 0.51 -0.75 4.18 3.81 3kxlB1 ILE 118 HB -0.17 0.26 0.19 -0.04 1.89 2.12 3kxlB1 ILE 118 HG12 -0.24 -0.16 0.07 -0.04 1.49 1.11 3kxlB1 ILE 118 HG13 -0.39 0.14 0.10 -0.04 1.21 1.02 3kxlB1 ILE 118 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 3kxlB1 ILE 118 HD13 -0.88 -0.03 0.05 -0.04 0.88 -0.01 3kxlB1 ILE 119 H -0.07 0.39 0.04 -0.55 8.25 8.06 3kxlB1 ILE 119 HA -0.02 0.10 0.42 -0.75 4.18 3.92 3kxlB1 ILE 119 HB -0.03 -0.00 0.07 -0.04 1.89 1.89 3kxlB1 ILE 119 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 3kxlB1 ILE 119 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.18 3kxlB1 ILE 119 HG23 -0.03 0.02 0.04 -0.04 0.93 0.92 3kxlB1 ILE 119 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 3kxlB1 LYS 120 H -0.04 0.49 -0.21 -0.55 8.42 8.10 3kxlB1 LYS 120 HA -0.02 -0.02 0.31 -0.75 4.32 3.83 3kxlB1 LYS 120 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 3kxlB1 LYS 120 HB3 -0.03 -0.02 -0.09 -0.04 1.79 1.61 3kxlB1 LYS 120 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.29 3kxlB1 LYS 120 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.38 3kxlB1 LYS 120 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3kxlB1 LYS 120 HD3 -0.03 0.19 -0.17 -0.04 1.68 1.62 3kxlB1 LYS 120 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3kxlB1 LYS 120 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 3kxlB1 GLU 121 H -0.03 0.30 -0.55 -0.55 8.60 7.77 3kxlB1 GLU 121 HA -0.02 0.08 0.58 -0.75 4.29 4.17 3kxlB1 GLU 121 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 3kxlB1 GLU 121 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 3kxlB1 GLU 121 HG2 -0.03 -0.05 -0.03 -0.04 2.34 2.20 3kxlB1 GLU 121 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.09 3kxlB1 THR 122 H -0.02 0.30 -0.01 -0.55 8.28 8.01 3kxlB1 THR 122 HA -0.01 0.13 0.47 -0.75 4.39 4.22 3kxlB1 THR 122 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 3kxlB1 THR 122 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 3kxlB1 ASN 178 HA -0.01 -0.14 0.22 -0.75 4.76 4.07 3kxlB1 ASN 178 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 3kxlB1 ASN 178 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 3kxlB1 ASN 178 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3kxlB1 ASN 178 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 3kxlB1 ILE 179 H -0.02 -0.00 0.08 -0.55 8.25 7.76 3kxlB1 ILE 179 HA -0.03 0.14 0.47 -0.75 4.18 4.01 3kxlB1 ILE 179 HB -0.02 -0.07 0.10 -0.04 1.89 1.86 3kxlB1 ILE 179 HG12 -0.02 0.07 0.06 -0.04 1.49 1.55 3kxlB1 ILE 179 HG13 -0.02 -0.06 0.10 -0.04 1.21 1.19 3kxlB1 ILE 179 HG23 -0.03 0.14 -0.12 -0.04 0.93 0.87 3kxlB1 ILE 179 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 3kxlB1 PRO 180 HA -0.02 0.09 0.51 -0.51 4.44 4.52 3kxlB1 PRO 180 HB2 -0.04 -0.08 -0.02 -0.04 2.28 2.09 3kxlB1 PRO 180 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 3kxlB1 PRO 180 HG2 -0.07 -0.05 0.10 -0.04 2.03 1.97 3kxlB1 PRO 180 HG3 -0.05 0.16 0.13 -0.04 2.03 2.23 3kxlB1 PRO 180 HD2 -0.04 0.14 0.34 -0.04 3.68 4.08 3kxlB1 PRO 180 HD3 -0.04 0.21 0.32 -0.04 3.65 4.10 3kxlB1 SER 181 H -0.00 0.15 0.23 -0.55 8.46 8.29 3kxlB1 SER 181 HA 0.01 0.30 1.05 -0.75 4.49 5.09 3kxlB1 SER 181 HB2 0.02 -0.09 0.20 -0.04 3.95 4.05 3kxlB1 SER 181 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88 3kxlB1 ILE 182 H 0.02 0.80 0.28 -0.55 8.25 8.79 3kxlB1 ILE 182 HA -0.00 0.30 0.99 -0.75 4.18 4.71 3kxlB1 ILE 182 HB 0.02 -0.05 0.05 -0.04 1.89 1.87 3kxlB1 ILE 182 HG12 -0.01 0.03 -0.26 -0.04 1.49 1.21 3kxlB1 ILE 182 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.95 3kxlB1 ILE 182 HG23 -0.00 -0.02 -0.32 -0.04 0.93 0.54 3kxlB1 ILE 182 HD13 -0.05 0.03 -0.28 -0.04 0.88 0.54 3kxlB1 GLY 183 H 0.00 0.71 0.39 -0.55 8.43 8.98 3kxlB1 GLY 183 HA2 0.01 0.22 0.95 -0.51 4.01 4.67 3kxlB1 GLY 183 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 3kxlB1 ILE 184 H -0.01 0.76 0.39 -0.55 8.25 8.83 3kxlB1 ILE 184 HA -0.03 0.09 0.91 -0.75 4.18 4.40 3kxlB1 ILE 184 HB -0.02 -0.02 0.19 -0.04 1.89 2.00 3kxlB1 ILE 184 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.39 3kxlB1 ILE 184 HG13 0.09 0.07 -0.11 -0.04 1.21 1.23 3kxlB1 ILE 184 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 3kxlB1 ILE 184 HD13 0.25 -0.01 -0.12 -0.04 0.88 0.96 3kxlB1 VAL 185 H -0.11 0.59 0.36 -0.55 8.24 8.53 3kxlB1 VAL 185 HA -0.34 0.25 0.93 -0.75 4.13 4.21 3kxlB1 VAL 185 HB -0.34 -0.07 0.03 -0.04 2.12 1.69 3kxlB1 VAL 185 HG13 -0.08 0.03 -0.26 -0.04 0.97 0.62 3kxlB1 VAL 185 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.66 3kxlB1 GLY 186 H -1.36 0.21 0.16 -0.55 8.43 6.89 3kxlB1 GLY 186 HA2 -0.44 0.01 0.38 -0.51 4.01 3.46 3kxlB1 GLY 186 HA3 -0.23 0.23 0.85 -0.51 4.01 4.34 3kxlB1 TYR 187 H 0.23 0.15 0.18 -0.55 8.29 8.30 3kxlB1 TYR 187 HA 0.08 0.11 0.56 -0.75 4.56 4.57 3kxlB1 TYR 187 HB2 0.14 -0.04 0.09 -0.04 3.06 3.21 3kxlB1 TYR 187 HB3 0.13 0.10 0.05 -0.04 2.98 3.21 3kxlB1 TYR 187 HD2 0.18 0.03 -0.07 -0.04 7.15 7.25 3kxlB1 TYR 187 HE2 0.07 0.03 -0.20 -0.04 6.85 6.71 3kxlB1 THR 188 H 0.21 0.31 0.19 -0.55 8.28 8.44 3kxlB1 THR 188 HA 0.05 0.01 0.52 -0.75 4.39 4.22 3kxlB1 THR 188 HB 0.12 -0.02 0.06 -0.04 4.32 4.45 3kxlB1 THR 188 HG23 0.06 0.02 0.00 -0.04 1.22 1.26 3kxlB1 ASN 189 H 0.04 0.12 0.18 -0.55 8.53 8.32 3kxlB1 ASN 189 HA 0.01 -0.01 0.32 -0.75 4.76 4.34 3kxlB1 ASN 189 HB2 0.06 0.07 -0.47 -0.04 2.88 2.49 3kxlB1 ASN 189 HB3 0.03 0.01 0.18 -0.04 2.79 2.96 3kxlB1 ASN 189 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 3kxlB1 ASN 189 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 3kxlB1 SER 190 H 0.04 0.23 -0.28 -0.55 8.46 7.90 3kxlB1 SER 190 HA -0.00 0.12 0.65 -0.75 4.49 4.50 3kxlB1 SER 190 HB2 0.05 -0.04 -0.28 -0.04 3.95 3.63 3kxlB1 SER 190 HB3 0.11 0.05 -0.06 -0.04 3.93 3.99 3kxlB1 GLY 191 H 0.01 -0.03 -0.08 -0.55 8.43 7.79 3kxlB1 GLY 191 HA2 0.00 0.03 0.20 -0.51 4.01 3.74 3kxlB1 GLY 191 HA3 -0.00 0.16 0.65 -0.51 4.01 4.31 3kxlB1 LYS 192 H -0.00 0.04 -0.12 -0.55 8.42 7.79 3kxlB1 LYS 192 HA 0.01 0.14 0.22 -0.75 4.32 3.92 3kxlB1 LYS 192 HB2 -0.03 -0.16 0.07 -0.04 1.87 1.72 3kxlB1 LYS 192 HB3 -0.05 0.20 -0.12 -0.04 1.79 1.78 3kxlB1 LYS 192 HG2 -0.08 0.09 -0.21 -0.04 1.46 1.21 3kxlB1 LYS 192 HG3 -0.06 -0.09 -0.16 -0.04 1.46 1.11 3kxlB1 LYS 192 HD2 -0.30 -0.09 -0.58 -0.04 1.69 0.67 3kxlB1 LYS 192 HD3 -0.17 0.02 -0.24 -0.04 1.68 1.25 3kxlB1 LYS 192 HE2 -0.12 -0.11 -0.14 -0.04 2.99 2.58 3kxlB1 LYS 192 HE3 -0.16 0.13 -0.34 -0.04 2.99 2.58 3kxlB1 THR 193 H 0.03 0.06 -0.06 -0.55 8.28 7.76 3kxlB1 THR 193 HA 0.10 0.16 0.33 -0.75 4.39 4.22 3kxlB1 THR 193 HB 0.05 -0.11 0.03 -0.04 4.32 4.24 3kxlB1 THR 193 HG23 0.08 0.05 -0.10 -0.04 1.22 1.21 3kxlB1 SER 194 H 0.04 -0.07 -0.37 -0.55 8.46 7.52 3kxlB1 SER 194 HA 0.04 0.15 0.36 -0.75 4.49 4.29 3kxlB1 SER 194 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 3kxlB1 SER 194 HB3 0.01 0.01 -0.08 -0.04 3.93 3.83 3kxlB1 LEU 195 H 0.05 0.74 -0.11 -0.55 8.37 8.50 3kxlB1 LEU 195 HA 0.02 -0.04 0.45 -0.75 4.35 4.03 3kxlB1 LEU 195 HB2 0.03 -0.14 0.02 -0.04 1.64 1.51 3kxlB1 LEU 195 HB3 0.06 0.22 0.14 -0.04 1.64 2.02 3kxlB1 LEU 195 HG 0.03 -0.06 -0.08 -0.04 1.64 1.49 3kxlB1 LEU 195 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 3kxlB1 LEU 195 HD23 0.07 0.02 -0.37 -0.04 0.89 0.57 3kxlB1 PHE 196 H 0.19 0.65 -0.02 -0.55 8.34 8.60 3kxlB1 PHE 196 HA 0.01 0.01 0.35 -0.75 4.62 4.23 3kxlB1 PHE 196 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 3kxlB1 PHE 196 HB3 0.01 0.08 0.14 -0.04 3.06 3.25 3kxlB1 PHE 196 HD2 0.01 0.00 -0.18 -0.04 7.28 7.08 3kxlB1 PHE 196 HE2 0.03 0.03 -0.25 -0.04 7.38 7.14 3kxlB1 PHE 196 HZ 0.08 -0.06 -0.38 -0.04 7.32 6.92 3kxlB1 ASN 197 H 0.14 0.71 -0.12 -0.55 8.53 8.71 3kxlB1 ASN 197 HA -0.13 -0.05 0.40 -0.75 4.76 4.22 3kxlB1 ASN 197 HB2 0.03 -0.00 0.11 -0.04 2.88 2.98 3kxlB1 ASN 197 HB3 -0.01 0.28 -0.02 -0.04 2.79 2.99 3kxlB1 ASN 197 HD21 0.08 -0.02 -0.14 -0.04 7.03 6.91 3kxlB1 ASN 197 HD22 0.05 -0.06 -0.14 -0.04 7.74 7.54 3kxlB1 SER 198 H -0.02 0.47 -0.18 -0.55 8.46 8.19 3kxlB1 SER 198 HA -0.04 0.07 0.47 -0.75 4.49 4.23 3kxlB1 SER 198 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.08 3kxlB1 SER 198 HB3 -0.02 -0.09 0.07 -0.04 3.93 3.85 3kxlB1 LEU 199 H -0.08 0.51 -0.13 -0.55 8.37 8.14 3kxlB1 LEU 199 HA -0.04 0.01 0.45 -0.75 4.35 4.01 3kxlB1 LEU 199 HB2 -0.11 0.08 0.10 -0.04 1.64 1.68 3kxlB1 LEU 199 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 3kxlB1 LEU 199 HG -0.01 0.11 0.00 -0.04 1.64 1.71 3kxlB1 LEU 199 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 3kxlB1 LEU 199 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 3kxlB1 THR 200 H -0.29 0.54 -0.05 -0.55 8.28 7.93 3kxlB1 THR 200 HA -0.09 0.08 0.44 -0.75 4.39 4.07 3kxlB1 THR 200 HB -0.43 -0.03 -0.02 -0.04 4.32 3.79 3kxlB1 THR 200 HG23 -0.74 0.02 -0.01 -0.04 1.22 0.45 3kxlB1 GLY 201 H -0.15 0.37 -0.33 -0.55 8.43 7.77 3kxlB1 GLY 201 HA2 -0.08 0.03 0.27 -0.51 4.01 3.71 3kxlB1 GLY 201 HA3 -0.10 0.06 0.59 -0.51 4.01 4.05 3kxlB1 LEU 202 H -0.17 0.17 0.07 -0.55 8.37 7.89 3kxlB1 LEU 202 HA -0.12 0.13 0.69 -0.75 4.35 4.30 3kxlB1 LEU 202 HB2 -0.09 -0.06 -0.02 -0.04 1.64 1.43 3kxlB1 LEU 202 HB3 -0.07 -0.03 -0.00 -0.04 1.64 1.50 3kxlB1 LEU 202 HG -0.36 -0.01 -0.24 -0.04 1.64 0.99 3kxlB1 LEU 202 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.71 3kxlB1 LEU 202 HD23 -0.30 0.03 -0.08 -0.04 0.89 0.50 3kxlB1 THR 203 H -0.05 0.12 0.09 -0.55 8.28 7.89 3kxlB1 THR 203 HA -0.02 0.21 0.68 -0.75 4.39 4.50 3kxlB1 THR 203 HB -0.03 0.08 -0.19 -0.04 4.32 4.14 3kxlB1 THR 203 HG23 -0.03 0.01 0.04 -0.04 1.22 1.19 3kxlB1 SER 215 HA 0.05 -0.12 0.16 -0.75 4.49 3.82 3kxlB1 SER 215 HB2 -0.02 0.05 0.15 -0.04 3.95 4.10 3kxlB1 SER 215 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 3kxlB1 PRO 216 HA 0.03 0.14 0.46 -0.51 4.44 4.57 3kxlB1 PRO 216 HB2 0.21 -0.09 -0.10 -0.04 2.28 2.26 3kxlB1 PRO 216 HB3 0.12 0.07 0.14 -0.04 2.02 2.31 3kxlB1 PRO 216 HG2 0.11 0.00 0.02 -0.04 2.03 2.12 3kxlB1 PRO 216 HG3 0.07 0.05 0.07 -0.04 2.03 2.17 3kxlB1 PRO 216 HD2 0.12 -0.03 0.10 -0.04 3.68 3.82 3kxlB1 PRO 216 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 3kxlB1 LYS 217 H 0.12 0.04 -0.34 -0.55 8.42 7.68 3kxlB1 LYS 217 HA -0.42 -0.11 0.25 -0.75 4.32 3.29 3kxlB1 LYS 217 HB2 -0.15 0.32 -0.32 -0.04 1.87 1.69 3kxlB1 LYS 217 HB3 -0.18 0.02 0.13 -0.04 1.79 1.71 3kxlB1 LYS 217 HG2 -0.58 0.05 -0.20 -0.04 1.46 0.69 3kxlB1 LYS 217 HG3 -0.35 -0.06 0.02 -0.04 1.46 1.03 3kxlB1 LYS 217 HD2 -0.11 0.10 -0.32 -0.04 1.69 1.31 3kxlB1 LYS 217 HD3 -0.20 0.06 -0.06 -0.04 1.68 1.45 3kxlB1 LYS 217 HE2 -0.12 -0.08 -0.01 -0.04 2.99 2.74 3kxlB1 LYS 217 HE3 -0.28 -0.07 -0.01 -0.04 2.99 2.59 3kxlB1 ARG 218 H 0.17 0.09 -1.03 -0.55 8.46 7.14 3kxlB1 ARG 218 HA 0.25 0.20 0.68 -0.75 4.34 4.72 3kxlB1 ARG 218 HB2 0.07 -0.03 0.02 -0.04 1.90 1.92 3kxlB1 ARG 218 HB3 0.02 0.08 -0.13 -0.04 1.80 1.73 3kxlB1 ARG 218 HG2 0.06 0.11 0.07 -0.04 1.67 1.87 3kxlB1 ARG 218 HG3 0.05 -0.09 -0.00 -0.04 1.67 1.59 3kxlB1 ARG 218 HD2 -0.00 0.15 -0.03 -0.04 3.22 3.30 3kxlB1 ARG 218 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.12 3kxlB1 TYR 219 H 0.40 0.44 0.18 -0.55 8.29 8.77 3kxlB1 TYR 219 HA 0.05 0.13 0.88 -0.75 4.56 4.87 3kxlB1 TYR 219 HB2 0.08 -0.04 -0.23 -0.04 3.06 2.84 3kxlB1 TYR 219 HB3 -0.10 -0.04 0.00 -0.04 2.98 2.80 3kxlB1 TYR 219 HD2 -0.04 -0.03 -0.13 -0.04 7.15 6.91 3kxlB1 TYR 219 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 3kxlB1 ALA 220 H -0.46 0.15 0.13 -0.55 8.40 7.68 3kxlB1 ALA 220 HA -0.07 0.18 0.85 -0.75 4.34 4.55 3kxlB1 ALA 220 HB3 -0.16 -0.02 -0.07 -0.04 1.41 1.13 3kxlB1 ILE 221 H -0.02 0.58 0.39 -0.55 8.25 8.65 3kxlB1 ILE 221 HA 0.02 0.23 0.99 -0.75 4.18 4.67 3kxlB1 ILE 221 HB 0.04 0.09 0.03 -0.04 1.89 2.01 3kxlB1 ILE 221 HG12 0.01 0.03 0.09 -0.04 1.49 1.58 3kxlB1 ILE 221 HG13 0.02 -0.08 -0.21 -0.04 1.21 0.89 3kxlB1 ILE 221 HG23 0.14 0.05 -0.18 -0.04 0.93 0.89 3kxlB1 ILE 221 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 3kxlB1 PRO 222 HA 0.02 0.22 0.67 -0.51 4.44 4.84 3kxlB1 PRO 222 HB2 0.02 -0.01 0.03 -0.04 2.28 2.27 3kxlB1 PRO 222 HB3 0.01 0.01 -0.09 -0.04 2.02 1.92 3kxlB1 PRO 222 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3kxlB1 PRO 222 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.00 3kxlB1 PRO 222 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 3kxlB1 PRO 222 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 3kxlB1 ILE 223 H 0.07 0.77 0.29 -0.55 8.25 8.84 3kxlB1 ILE 223 HA 0.04 0.14 0.92 -0.75 4.18 4.53 3kxlB1 ILE 223 HB 0.20 0.01 0.13 -0.04 1.89 2.19 3kxlB1 ILE 223 HG12 0.05 0.04 -0.12 -0.04 1.49 1.41 3kxlB1 ILE 223 HG13 0.05 0.09 -0.26 -0.04 1.21 1.05 3kxlB1 ILE 223 HG23 0.11 0.00 -0.11 -0.04 0.93 0.90 3kxlB1 ILE 223 HD13 0.06 0.02 -0.06 -0.04 0.88 0.86 3kxlB1 ASN 224 H -0.01 0.18 0.04 -0.55 8.53 8.19 3kxlB1 ASN 224 HA -0.06 0.02 0.34 -0.75 4.76 4.31 3kxlB1 ASN 224 HB2 -0.29 0.17 0.21 -0.04 2.88 2.93 3kxlB1 ASN 224 HB3 -0.22 0.01 0.15 -0.04 2.79 2.69 3kxlB1 ASN 224 HD21 -0.47 -0.02 -0.04 -0.04 7.03 6.45 3kxlB1 ASN 224 HD22 -1.49 0.03 -0.04 -0.04 7.74 6.20 3kxlB1 ASN 225 H 0.18 0.18 0.23 -0.55 8.53 8.56 3kxlB1 ASN 225 HA 0.05 0.20 0.77 -0.75 4.76 5.02 3kxlB1 ASN 225 HB2 0.04 -0.04 -0.07 -0.04 2.88 2.77 3kxlB1 ASN 225 HB3 0.10 0.01 0.08 -0.04 2.79 2.94 3kxlB1 ASN 225 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 3kxlB1 ASN 225 HD22 0.05 -0.01 0.03 -0.04 7.74 7.76 3kxlB1 ARG 226 H 0.18 0.54 -0.06 -0.55 8.46 8.56 3kxlB1 ARG 226 HA 0.04 0.18 0.96 -0.75 4.34 4.76 3kxlB1 ARG 226 HB2 0.09 0.03 0.12 -0.04 1.90 2.10 3kxlB1 ARG 226 HB3 -0.05 0.09 -0.06 -0.04 1.80 1.74 3kxlB1 ARG 226 HG2 -0.04 0.08 -0.02 -0.04 1.67 1.65 3kxlB1 ARG 226 HG3 0.10 -0.14 -0.27 -0.04 1.67 1.33 3kxlB1 ARG 226 HD2 -1.06 -0.05 -0.04 -0.04 3.22 2.02 3kxlB1 ARG 226 HD3 -0.30 0.07 -0.09 -0.04 3.22 2.86 3kxlB1 LYS 227 H -0.00 0.19 0.11 -0.55 8.42 8.16 3kxlB1 LYS 227 HA -0.00 0.14 0.72 -0.75 4.32 4.42 3kxlB1 LYS 227 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.76 3kxlB1 LYS 227 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 3kxlB1 LYS 227 HG2 -0.05 0.00 -0.37 -0.04 1.46 1.00 3kxlB1 LYS 227 HG3 -0.06 0.03 -0.25 -0.04 1.46 1.14 3kxlB1 LYS 227 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 3kxlB1 LYS 227 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 3kxlB1 LYS 227 HE2 -0.08 -0.02 -0.11 -0.04 2.99 2.74 3kxlB1 LYS 227 HE3 -0.11 0.06 -0.10 -0.04 2.99 2.79 3kxlB1 ILE 228 H -0.01 0.66 0.22 -0.55 8.25 8.57 3kxlB1 ILE 228 HA -0.02 0.25 1.01 -0.75 4.18 4.66 3kxlB1 ILE 228 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 3kxlB1 ILE 228 HG12 -0.04 0.09 -0.24 -0.04 1.49 1.26 3kxlB1 ILE 228 HG13 0.00 -0.04 -0.46 -0.04 1.21 0.67 3kxlB1 ILE 228 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 3kxlB1 ILE 228 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.67 3kxlB1 MET 229 H -0.01 0.66 0.20 -0.55 8.47 8.76 3kxlB1 MET 229 HA -0.01 -0.00 0.63 -0.75 4.52 4.38 3kxlB1 MET 229 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 3kxlB1 MET 229 HB3 -0.00 0.15 0.14 -0.04 2.03 2.27 3kxlB1 MET 229 HG2 0.00 0.00 -0.15 -0.04 2.63 2.45 3kxlB1 MET 229 HG3 0.03 -0.04 -0.46 -0.04 2.56 2.05 3kxlB1 MET 229 HE3 -0.05 -0.02 -0.09 -0.04 2.10 1.90 3kxlB1 LEU 230 H 0.07 0.46 0.16 -0.55 8.37 8.52 3kxlB1 LEU 230 HA 0.10 0.22 0.96 -0.75 4.35 4.88 3kxlB1 LEU 230 HB2 0.15 0.14 0.20 -0.04 1.64 2.08 3kxlB1 LEU 230 HB3 0.28 -0.07 -0.03 -0.04 1.64 1.78 3kxlB1 LEU 230 HG 0.04 0.06 -0.08 -0.04 1.64 1.61 3kxlB1 LEU 230 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3kxlB1 LEU 230 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 3kxlB1 VAL 231 H 0.10 0.69 0.33 -0.55 8.24 8.82 3kxlB1 VAL 231 HA 0.06 0.25 1.10 -0.75 4.13 4.78 3kxlB1 VAL 231 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 3kxlB1 VAL 231 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.70 3kxlB1 VAL 231 HG23 0.03 0.01 -0.29 -0.04 0.95 0.66 3kxlB1 ASP 232 H -0.40 0.71 0.20 -0.55 8.40 8.36 3kxlB1 ASP 232 HA -0.18 -0.03 0.78 -0.75 4.63 4.45 3kxlB1 ASP 232 HB2 -1.44 -0.11 0.06 -0.04 2.71 1.17 3kxlB1 ASP 232 HB3 -0.64 0.11 0.26 -0.04 2.70 2.39 3kxlB1 THR 233 H -0.12 0.26 0.22 -0.55 8.28 8.09 3kxlB1 THR 233 HA -0.08 0.13 0.35 -0.75 4.39 4.04 3kxlB1 THR 233 HB -0.15 -0.04 0.10 -0.04 4.32 4.18 3kxlB1 THR 233 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.08 3kxlB1 VAL 234 H -0.28 0.14 0.07 -0.55 8.24 7.63 3kxlB1 VAL 234 HA -1.03 0.05 0.46 -0.75 4.13 2.85 3kxlB1 VAL 234 HB -0.26 0.06 0.05 -0.04 2.12 1.93 3kxlB1 VAL 234 HG13 -0.51 0.00 -0.07 -0.04 0.97 0.36 3kxlB1 VAL 234 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.79 3kxlB1 SER 235 H -0.26 0.05 0.13 -0.55 8.46 7.84 3kxlB1 SER 235 HA -0.32 0.14 0.36 -0.75 4.49 3.91 3kxlB1 SER 235 HB2 0.01 -0.05 0.04 -0.04 3.95 3.91 3kxlB1 SER 235 HB3 -0.05 -0.09 0.00 -0.04 3.93 3.75 3kxlB1 PHE 236 H -0.47 0.35 0.02 -0.55 8.34 7.70 3kxlB1 PHE 236 HA 0.01 0.14 0.47 -0.75 4.62 4.49 3kxlB1 PHE 236 HB2 -1.18 -0.17 -0.10 -0.04 3.15 1.66 3kxlB1 PHE 236 HB3 -0.86 0.03 -0.05 -0.04 3.06 2.14 3kxlB1 PHE 236 HD2 -0.40 0.01 -0.09 -0.04 7.28 6.76 3kxlB1 PHE 236 HE2 -0.17 0.06 -0.05 -0.04 7.38 7.18 3kxlB1 PHE 236 HZ -0.15 0.08 -0.08 -0.04 7.32 7.13 3kxlB1 ILE 237 H -0.09 0.23 0.11 -0.55 8.25 7.95 3kxlB1 ILE 237 HA 0.17 0.11 0.92 -0.75 4.18 4.62 3kxlB1 ILE 237 HB -0.28 -0.03 -0.03 -0.04 1.89 1.51 3kxlB1 ILE 237 HG12 0.14 -0.00 -0.25 -0.04 1.49 1.34 3kxlB1 ILE 237 HG13 0.16 0.18 -0.43 -0.04 1.21 1.08 3kxlB1 ILE 237 HG23 0.02 0.00 -0.27 -0.04 0.93 0.64 3kxlB1 ILE 237 HD13 0.28 -0.01 -0.10 -0.04 0.88 1.01 3kxlB1 ARG 238 H 0.19 0.15 0.06 -0.55 8.46 8.30 3kxlB1 ARG 238 HA 0.11 0.10 0.69 -0.75 4.34 4.49 3kxlB1 ARG 238 HB2 0.13 -0.00 0.10 -0.04 1.90 2.08 3kxlB1 ARG 238 HB3 0.07 0.02 -0.01 -0.04 1.80 1.85 3kxlB1 ARG 238 HG2 0.04 0.05 -0.06 -0.04 1.67 1.66 3kxlB1 ARG 238 HG3 0.18 -0.04 -0.06 -0.04 1.67 1.71 3kxlB1 ARG 238 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3kxlB1 ARG 238 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 3kxlB1 GLY 239 H 0.02 0.14 0.13 -0.55 8.43 8.17 3kxlB1 GLY 239 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 3kxlB1 GLY 239 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 3kxlB1 ILE 240 H -0.07 0.08 -0.07 -0.55 8.25 7.64 3kxlB1 ILE 240 HA -0.09 0.13 0.35 -0.75 4.18 3.81 3kxlB1 ILE 240 HB -0.15 -0.04 0.00 -0.04 1.89 1.67 3kxlB1 ILE 240 HG12 -0.28 -0.02 -0.17 -0.04 1.49 0.97 3kxlB1 ILE 240 HG13 -0.25 0.05 -0.10 -0.04 1.21 0.88 3kxlB1 ILE 240 HG23 -0.12 0.04 -0.25 -0.04 0.93 0.57 3kxlB1 ILE 240 HD13 -1.13 -0.01 -0.01 -0.04 0.88 -0.31 3kxlB1 PRO 241 HA -0.04 0.14 0.45 -0.51 4.44 4.47 3kxlB1 PRO 241 HB2 -0.08 -0.11 0.05 -0.04 2.28 2.10 3kxlB1 PRO 241 HB3 -0.08 0.03 0.09 -0.04 2.02 2.02 3kxlB1 PRO 241 HG2 -0.15 -0.01 0.01 -0.04 2.03 1.84 3kxlB1 PRO 241 HG3 -0.14 0.07 0.06 -0.04 2.03 1.97 3kxlB1 PRO 241 HD2 -0.07 0.07 0.12 -0.04 3.68 3.76 3kxlB1 PRO 241 HD3 -0.10 0.32 0.22 -0.04 3.65 4.05 3kxlB1 PRO 242 HA 0.03 0.10 0.36 -0.51 4.44 4.42 3kxlB1 PRO 242 HB2 0.02 0.03 0.03 -0.04 2.28 2.31 3kxlB1 PRO 242 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 3kxlB1 PRO 242 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3kxlB1 PRO 242 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 3kxlB1 PRO 242 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 3kxlB1 PRO 242 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 3kxlB1 GLN 243 H 0.01 0.08 -0.32 -0.55 8.47 7.69 3kxlB1 GLN 243 HA 0.04 0.10 0.35 -0.75 4.36 4.10 3kxlB1 GLN 243 HB2 -0.05 -0.04 -0.01 -0.04 2.15 2.01 3kxlB1 GLN 243 HB3 0.04 0.09 0.01 -0.04 2.02 2.12 3kxlB1 GLN 243 HG2 0.16 0.08 0.01 -0.04 2.40 2.60 3kxlB1 GLN 243 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 3kxlB1 GLN 243 HE21 0.05 -0.01 0.02 -0.04 6.97 7.00 3kxlB1 GLN 243 HE22 0.10 0.06 0.01 -0.04 7.69 7.82 3kxlB1 ILE 244 H 0.02 0.39 -0.33 -0.55 8.25 7.78 3kxlB1 ILE 244 HA 0.10 0.18 0.72 -0.75 4.18 4.42 3kxlB1 ILE 244 HB 0.29 -0.00 0.08 -0.04 1.89 2.21 3kxlB1 ILE 244 HG12 0.01 0.12 -0.02 -0.04 1.49 1.56 3kxlB1 ILE 244 HG13 0.16 0.00 -0.30 -0.04 1.21 1.03 3kxlB1 ILE 244 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 3kxlB1 ILE 244 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 3kxlB1 VAL 245 H 0.08 0.39 -0.35 -0.55 8.24 7.82 3kxlB1 VAL 245 HA 0.12 0.05 0.33 -0.75 4.13 3.88 3kxlB1 VAL 245 HB 0.12 0.07 0.11 -0.04 2.12 2.38 3kxlB1 VAL 245 HG13 0.31 -0.00 -0.14 -0.04 0.97 1.10 3kxlB1 VAL 245 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.92 3kxlB1 ASP 246 H 0.13 0.21 -0.11 -0.55 8.40 8.07 3kxlB1 ASP 246 HA 0.18 0.09 0.39 -0.75 4.63 4.53 3kxlB1 ASP 246 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 3kxlB1 ASP 246 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 3kxlB1 ALA 247 H 0.12 0.11 -0.28 -0.55 8.40 7.81 3kxlB1 ALA 247 HA 0.05 0.01 0.27 -0.75 4.34 3.92 3kxlB1 ALA 247 HB3 0.19 0.05 -0.05 -0.04 1.41 1.57 3kxlB1 PHE 248 H 0.13 0.42 -0.39 -0.55 8.34 7.95 3kxlB1 PHE 248 HA -0.96 0.05 0.41 -0.75 4.62 3.37 3kxlB1 PHE 248 HB2 -0.28 -0.00 0.05 -0.04 3.15 2.88 3kxlB1 PHE 248 HB3 -0.27 0.14 0.19 -0.04 3.06 3.08 3kxlB1 PHE 248 HD2 -1.02 0.01 -0.07 -0.04 7.28 6.15 3kxlB1 PHE 248 HE2 -0.48 0.16 -0.09 -0.04 7.38 6.94 3kxlB1 PHE 248 HZ -0.11 -0.06 -0.06 -0.04 7.32 7.04 3kxlB1 PHE 249 H 0.21 0.51 0.05 -0.55 8.34 8.55 3kxlB1 PHE 249 HA -0.26 0.03 0.35 -0.75 4.62 3.98 3kxlB1 PHE 249 HB2 0.03 0.05 0.14 -0.04 3.15 3.33 3kxlB1 PHE 249 HB3 -0.01 0.04 0.00 -0.04 3.06 3.05 3kxlB1 PHE 249 HD2 0.07 0.09 -0.01 -0.04 7.28 7.39 3kxlB1 PHE 249 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 3kxlB1 PHE 249 HZ 0.04 -0.04 -0.01 -0.04 7.32 7.26 3kxlB1 VAL 250 H 0.04 0.50 -0.21 -0.55 8.24 8.02 3kxlB1 VAL 250 HA 0.02 0.06 0.47 -0.75 4.13 3.92 3kxlB1 VAL 250 HB -0.00 0.10 0.05 -0.04 2.12 2.23 3kxlB1 VAL 250 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 3kxlB1 VAL 250 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 3kxlB1 THR 251 H -0.22 0.40 -0.31 -0.55 8.28 7.60 3kxlB1 THR 251 HA -0.10 -0.05 0.55 -0.75 4.39 4.04 3kxlB1 THR 251 HB -0.52 0.14 0.20 -0.04 4.32 4.09 3kxlB1 THR 251 HG23 -0.13 -0.03 -0.11 -0.04 1.22 0.91 3kxlB1 LEU 252 H -0.44 0.47 -0.03 -0.55 8.37 7.82 3kxlB1 LEU 252 HA -0.26 0.06 0.54 -0.75 4.35 3.94 3kxlB1 LEU 252 HB2 -0.94 0.02 0.02 -0.04 1.64 0.71 3kxlB1 LEU 252 HB3 -0.46 0.03 0.07 -0.04 1.64 1.25 3kxlB1 LEU 252 HG -0.07 -0.00 -0.16 -0.04 1.64 1.37 3kxlB1 LEU 252 HD13 -0.08 0.03 0.02 -0.04 0.93 0.85 3kxlB1 LEU 252 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 3kxlB1 SER 253 H -0.07 0.55 -0.16 -0.55 8.46 8.24 3kxlB1 SER 253 HA 0.01 0.06 0.37 -0.75 4.49 4.18 3kxlB1 SER 253 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 3kxlB1 SER 253 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 3kxlB1 GLU 254 H 0.01 0.26 -0.79 -0.55 8.60 7.54 3kxlB1 GLU 254 HA 0.38 0.00 0.43 -0.75 4.29 4.35 3kxlB1 GLU 254 HB2 -0.01 0.13 0.03 -0.04 2.09 2.20 3kxlB1 GLU 254 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 3kxlB1 GLU 254 HG2 -0.02 -0.13 0.10 -0.04 2.34 2.25 3kxlB1 GLU 254 HG3 -0.01 0.13 0.07 -0.04 2.34 2.49 3kxlB1 ALA 255 H 0.02 0.64 -0.37 -0.55 8.40 8.14 3kxlB1 ALA 255 HA 0.03 0.02 0.45 -0.75 4.34 4.09 3kxlB1 ALA 255 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.38 3kxlB1 LYS 256 H 0.01 0.46 -0.26 -0.55 8.42 8.07 3kxlB1 LYS 256 HA -0.03 0.06 0.41 -0.75 4.32 4.01 3kxlB1 LYS 256 HB2 -0.31 0.02 0.12 -0.04 1.87 1.67 3kxlB1 LYS 256 HB3 -0.19 -0.01 0.02 -0.04 1.79 1.57 3kxlB1 LYS 256 HG2 -0.04 -0.02 -0.17 -0.04 1.46 1.19 3kxlB1 LYS 256 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.37 3kxlB1 LYS 256 HD2 -0.04 0.49 0.17 -0.04 1.69 2.27 3kxlB1 LYS 256 HD3 -0.11 -0.12 0.09 -0.04 1.68 1.50 3kxlB1 LYS 256 HE2 -0.15 -0.08 0.04 -0.04 2.99 2.76 3kxlB1 LYS 256 HE3 -0.06 0.30 0.12 -0.04 2.99 3.32 3kxlB1 TYR 257 H 0.11 0.13 -0.25 -0.55 8.29 7.72 3kxlB1 TYR 257 HA 0.00 0.03 0.37 -0.75 4.56 4.21 3kxlB1 TYR 257 HB2 -0.01 0.14 0.06 -0.04 3.06 3.21 3kxlB1 TYR 257 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 3kxlB1 TYR 257 HD2 -0.01 0.03 0.08 -0.04 7.15 7.21 3kxlB1 TYR 257 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 3kxlB1 SER 258 H 0.10 0.10 -0.54 -0.55 8.46 7.58 3kxlB1 SER 258 HA 0.05 -0.09 0.37 -0.75 4.49 4.07 3kxlB1 SER 258 HB2 0.03 0.23 0.08 -0.04 3.95 4.25 3kxlB1 SER 258 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 3kxlB1 ASP 259 H 0.02 0.13 0.39 -0.55 8.40 8.39 3kxlB1 ASP 259 HA 0.02 0.11 0.52 -0.75 4.63 4.53 3kxlB1 ASP 259 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.78 3kxlB1 ASP 259 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.79 3kxlB1 ALA 260 H 0.00 0.35 0.09 -0.55 8.40 8.29 3kxlB1 ALA 260 HA 0.02 0.20 0.56 -0.75 4.34 4.36 3kxlB1 ALA 260 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 3kxlB1 LEU 261 H 0.01 0.58 0.30 -0.55 8.37 8.72 3kxlB1 LEU 261 HA -0.01 0.23 1.13 -0.75 4.35 4.95 3kxlB1 LEU 261 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3kxlB1 LEU 261 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 3kxlB1 LEU 261 HG 0.01 0.06 -0.34 -0.04 1.64 1.33 3kxlB1 LEU 261 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3kxlB1 LEU 261 HD23 -0.01 0.04 0.03 -0.04 0.89 0.91 3kxlB1 ILE 262 H -0.02 0.69 0.32 -0.55 8.25 8.70 3kxlB1 ILE 262 HA 0.01 0.27 1.03 -0.75 4.18 4.73 3kxlB1 ILE 262 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 3kxlB1 ILE 262 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 3kxlB1 ILE 262 HG13 -0.00 -0.00 -0.40 -0.04 1.21 0.77 3kxlB1 ILE 262 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 3kxlB1 ILE 262 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 3kxlB1 LEU 263 H -0.00 0.38 -0.03 -0.55 8.37 8.17 3kxlB1 LEU 263 HA -0.08 0.19 0.71 -0.75 4.35 4.42 3kxlB1 LEU 263 HB2 -0.13 0.05 -0.09 -0.04 1.64 1.42 3kxlB1 LEU 263 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 3kxlB1 LEU 263 HG -0.07 -0.06 -0.34 -0.04 1.64 1.13 3kxlB1 LEU 263 HD13 -0.07 0.02 -0.13 -0.04 0.93 0.71 3kxlB1 LEU 263 HD23 -0.55 0.00 -0.12 -0.04 0.89 0.18 3kxlB1 VAL 264 H -0.06 0.69 0.38 -0.55 8.24 8.69 3kxlB1 VAL 264 HA 0.01 0.18 0.83 -0.75 4.13 4.39 3kxlB1 VAL 264 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 3kxlB1 VAL 264 HG13 0.01 -0.05 -0.29 -0.04 0.97 0.59 3kxlB1 VAL 264 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.84 3kxlB1 ILE 265 H 0.03 0.61 0.38 -0.55 8.25 8.72 3kxlB1 ILE 265 HA 0.12 0.11 0.99 -0.75 4.18 4.65 3kxlB1 ILE 265 HB 0.08 -0.01 -0.03 -0.04 1.89 1.89 3kxlB1 ILE 265 HG12 0.05 0.05 -0.50 -0.04 1.49 1.05 3kxlB1 ILE 265 HG13 0.09 0.01 -0.17 -0.04 1.21 1.10 3kxlB1 ILE 265 HG23 0.16 0.01 -0.16 -0.04 0.93 0.90 3kxlB1 ILE 265 HD13 0.11 0.05 -0.14 -0.04 0.88 0.85 3kxlB1 ASP 266 H 0.13 0.14 0.14 -0.55 8.40 8.26 3kxlB1 ASP 266 HA -0.11 0.13 0.61 -0.75 4.63 4.51 3kxlB1 ASP 266 HB2 -0.17 0.09 0.15 -0.04 2.71 2.74 3kxlB1 ASP 266 HB3 -0.86 -0.04 0.16 -0.04 2.70 1.92 3kxlB1 SER 267 H -0.09 0.55 0.26 -0.55 8.46 8.63 3kxlB1 SER 267 HA 0.00 0.08 0.40 -0.75 4.49 4.22 3kxlB1 SER 267 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 3kxlB1 SER 267 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.79 3kxlB1 THR 268 H -0.25 -0.00 -0.30 -0.55 8.28 7.18 3kxlB1 THR 268 HA -0.08 0.13 0.38 -0.75 4.39 4.07 3kxlB1 THR 268 HB -0.12 0.02 0.05 -0.04 4.32 4.23 3kxlB1 THR 268 HG23 -0.12 0.00 -0.00 -0.04 1.22 1.06 3kxlB1 PHE 269 H -0.25 0.15 -0.40 -0.55 8.34 7.28 3kxlB1 PHE 269 HA -0.01 -0.01 0.37 -0.75 4.62 4.21 3kxlB1 PHE 269 HB2 0.00 0.12 -0.05 -0.04 3.15 3.18 3kxlB1 PHE 269 HB3 -0.01 -0.15 -0.04 -0.04 3.06 2.82 3kxlB1 PHE 269 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.27 3kxlB1 PHE 269 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.30 3kxlB1 PHE 269 HZ -0.04 0.04 -0.03 -0.04 7.32 7.25 3kxlB1 SER 270 H 0.16 0.02 0.15 -0.55 8.46 8.24 3kxlB1 SER 270 HA 0.06 0.25 0.63 -0.75 4.49 4.68 3kxlB1 SER 270 HB2 0.04 -0.06 0.20 -0.04 3.95 4.09 3kxlB1 SER 270 HB3 0.05 0.14 0.15 -0.04 3.93 4.23 3kxlB1 GLU 271 H 0.04 0.19 0.15 -0.55 8.60 8.43 3kxlB1 GLU 271 HA 0.05 0.14 0.38 -0.75 4.29 4.10 3kxlB1 GLU 271 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 3kxlB1 GLU 271 HB3 0.03 0.07 0.00 -0.04 1.99 2.05 3kxlB1 GLU 271 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3kxlB1 GLU 271 HG3 0.03 -0.01 0.09 -0.04 2.34 2.40 3kxlB1 ASN 272 H 0.02 0.10 -0.06 -0.55 8.53 8.05 3kxlB1 ASN 272 HA 0.00 0.13 0.37 -0.75 4.76 4.50 3kxlB1 ASN 272 HB2 -0.01 -0.05 0.05 -0.04 2.88 2.83 3kxlB1 ASN 272 HB3 -0.01 0.08 0.00 -0.04 2.79 2.82 3kxlB1 ASN 272 HD21 0.00 0.05 0.02 -0.04 7.03 7.07 3kxlB1 ASN 272 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 3kxlB1 LEU 273 H -0.01 0.03 -0.37 -0.55 8.37 7.47 3kxlB1 LEU 273 HA -0.16 0.11 0.46 -0.75 4.35 4.01 3kxlB1 LEU 273 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 3kxlB1 LEU 273 HB3 -0.56 0.04 0.03 -0.04 1.64 1.11 3kxlB1 LEU 273 HG -0.04 -0.09 0.02 -0.04 1.64 1.49 3kxlB1 LEU 273 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 3kxlB1 LEU 273 HD23 -0.15 0.03 -0.04 -0.04 0.89 0.68 3kxlB1 LEU 274 H 0.05 0.64 -0.16 -0.55 8.37 8.35 3kxlB1 LEU 274 HA 0.12 0.02 0.44 -0.75 4.35 4.17 3kxlB1 LEU 274 HB2 0.08 0.05 0.12 -0.04 1.64 1.85 3kxlB1 LEU 274 HB3 0.10 -0.02 -0.09 -0.04 1.64 1.59 3kxlB1 LEU 274 HG 0.19 0.05 -0.24 -0.04 1.64 1.60 3kxlB1 LEU 274 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 3kxlB1 LEU 274 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.01 3kxlB1 ILE 275 H 0.03 0.64 -0.07 -0.55 8.25 8.30 3kxlB1 ILE 275 HA 0.06 0.05 0.39 -0.75 4.18 3.93 3kxlB1 ILE 275 HB 0.02 0.07 0.09 -0.04 1.89 2.02 3kxlB1 ILE 275 HG12 0.04 -0.01 0.00 -0.04 1.49 1.49 3kxlB1 ILE 275 HG13 0.04 0.20 0.09 -0.04 1.21 1.49 3kxlB1 ILE 275 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 3kxlB1 ILE 275 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3kxlB1 GLU 276 H -0.02 0.36 -0.32 -0.55 8.60 8.07 3kxlB1 GLU 276 HA -0.00 0.05 0.42 -0.75 4.29 4.00 3kxlB1 GLU 276 HB2 -0.05 0.06 0.13 -0.04 2.09 2.18 3kxlB1 GLU 276 HB3 -0.12 0.04 0.21 -0.04 1.99 2.07 3kxlB1 GLU 276 HG2 -0.10 -0.02 -0.25 -0.04 2.34 1.93 3kxlB1 GLU 276 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.26 3kxlB1 THR 277 H -0.08 0.73 -0.04 -0.55 8.28 8.34 3kxlB1 THR 277 HA -0.06 -0.02 0.39 -0.75 4.39 3.94 3kxlB1 THR 277 HB 0.05 0.10 0.16 -0.04 4.32 4.59 3kxlB1 THR 277 HG23 0.15 -0.03 -0.02 -0.04 1.22 1.28 3kxlB1 LEU 278 H 0.09 0.63 -0.16 -0.55 8.37 8.39 3kxlB1 LEU 278 HA 0.15 -0.00 0.42 -0.75 4.35 4.17 3kxlB1 LEU 278 HB2 0.16 0.10 0.12 -0.04 1.64 1.98 3kxlB1 LEU 278 HB3 0.33 0.01 -0.06 -0.04 1.64 1.88 3kxlB1 LEU 278 HG 0.14 0.13 0.04 -0.04 1.64 1.90 3kxlB1 LEU 278 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.92 3kxlB1 LEU 278 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.98 3kxlB1 GLN 279 H 0.12 0.57 -0.12 -0.55 8.47 8.50 3kxlB1 GLN 279 HA 0.18 0.05 0.40 -0.75 4.36 4.24 3kxlB1 GLN 279 HB2 0.06 0.07 0.17 -0.04 2.15 2.41 3kxlB1 GLN 279 HB3 0.07 -0.04 0.03 -0.04 2.02 2.03 3kxlB1 GLN 279 HG2 0.07 -0.01 0.03 -0.04 2.40 2.44 3kxlB1 GLN 279 HG3 0.08 0.13 0.11 -0.04 2.39 2.66 3kxlB1 GLN 279 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3kxlB1 GLN 279 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 3kxlB1 SER 280 H 0.10 0.57 -0.22 -0.55 8.46 8.36 3kxlB1 SER 280 HA 0.07 0.04 0.49 -0.75 4.49 4.34 3kxlB1 SER 280 HB2 0.17 0.04 0.14 -0.04 3.95 4.27 3kxlB1 SER 280 HB3 0.21 -0.08 0.00 -0.04 3.93 4.02 3kxlB1 SER 281 H 0.15 0.73 -0.03 -0.55 8.46 8.77 3kxlB1 SER 281 HA -0.24 -0.05 0.39 -0.75 4.49 3.84 3kxlB1 SER 281 HB2 -0.11 0.10 0.17 -0.04 3.95 4.08 3kxlB1 SER 281 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.82 3kxlB1 PHE 282 H 0.10 0.64 -0.08 -0.55 8.34 8.45 3kxlB1 PHE 282 HA -0.03 0.04 0.45 -0.75 4.62 4.33 3kxlB1 PHE 282 HB2 0.05 0.08 0.08 -0.04 3.15 3.31 3kxlB1 PHE 282 HB3 0.06 0.06 -0.05 -0.04 3.06 3.09 3kxlB1 PHE 282 HD2 -0.04 0.11 -0.07 -0.04 7.28 7.24 3kxlB1 PHE 282 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.15 3kxlB1 PHE 282 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.22 3kxlB1 GLU 283 H 0.12 0.44 -0.28 -0.55 8.60 8.33 3kxlB1 GLU 283 HA 0.08 0.03 0.44 -0.75 4.29 4.09 3kxlB1 GLU 283 HB2 0.07 0.16 0.20 -0.04 2.09 2.47 3kxlB1 GLU 283 HB3 0.03 0.08 0.21 -0.04 1.99 2.27 3kxlB1 GLU 283 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.13 3kxlB1 GLU 283 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 3kxlB1 ILE 284 H -0.12 0.50 -0.24 -0.55 8.25 7.85 3kxlB1 ILE 284 HA -0.01 0.01 0.46 -0.75 4.18 3.88 3kxlB1 ILE 284 HB -0.72 0.16 0.11 -0.04 1.89 1.41 3kxlB1 ILE 284 HG12 -0.13 -0.07 0.03 -0.04 1.49 1.28 3kxlB1 ILE 284 HG13 -0.21 0.38 0.13 -0.04 1.21 1.46 3kxlB1 ILE 284 HG23 -0.27 -0.02 -0.09 -0.04 0.93 0.51 3kxlB1 ILE 284 HD13 -0.66 -0.05 -0.04 -0.04 0.88 0.09 3kxlB1 LEU 285 H -0.08 0.36 -0.23 -0.55 8.37 7.87 3kxlB1 LEU 285 HA 0.00 0.02 0.38 -0.75 4.35 4.00 3kxlB1 LEU 285 HB2 0.05 0.15 0.17 -0.04 1.64 1.97 3kxlB1 LEU 285 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 3kxlB1 LEU 285 HG -0.10 0.25 0.05 -0.04 1.64 1.80 3kxlB1 LEU 285 HD13 -0.23 -0.03 -0.12 -0.04 0.93 0.51 3kxlB1 LEU 285 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 3kxlB1 ARG 286 H 0.07 0.53 -0.15 -0.55 8.46 8.36 3kxlB1 ARG 286 HA 0.09 0.10 0.60 -0.75 4.34 4.37 3kxlB1 ARG 286 HB2 0.05 0.07 0.11 -0.04 1.90 2.10 3kxlB1 ARG 286 HB3 0.06 -0.05 0.08 -0.04 1.80 1.85 3kxlB1 ARG 286 HG2 0.14 0.01 0.06 -0.04 1.67 1.84 3kxlB1 ARG 286 HG3 0.14 0.42 0.16 -0.04 1.67 2.35 3kxlB1 ARG 286 HD2 0.07 -0.04 0.07 -0.04 3.22 3.28 3kxlB1 ARG 286 HD3 0.07 -0.03 0.02 -0.04 3.22 3.23 3kxlB1 GLU 287 H 0.04 0.41 -0.19 -0.55 8.60 8.31 3kxlB1 GLU 287 HA -0.02 -0.01 0.32 -0.75 4.29 3.83 3kxlB1 GLU 287 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 3kxlB1 GLU 287 HB3 0.13 0.13 0.16 -0.04 1.99 2.37 3kxlB1 GLU 287 HG2 -0.24 -0.00 -0.04 -0.04 2.34 2.02 3kxlB1 GLU 287 HG3 -0.10 -0.03 0.09 -0.04 2.34 2.25 3kxlB1 ILE 288 H 0.05 0.27 -0.51 -0.55 8.25 7.51 3kxlB1 ILE 288 HA 0.03 0.10 0.80 -0.75 4.18 4.35 3kxlB1 ILE 288 HB 0.06 -0.05 0.05 -0.04 1.89 1.90 3kxlB1 ILE 288 HG12 0.05 0.09 0.08 -0.04 1.49 1.67 3kxlB1 ILE 288 HG13 0.03 0.05 -0.33 -0.04 1.21 0.92 3kxlB1 ILE 288 HG23 0.24 0.01 -0.09 -0.04 0.93 1.05 3kxlB1 ILE 288 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.69 3kxlB1 GLY 289 H 0.03 0.27 -0.30 -0.55 8.43 7.88 3kxlB1 GLY 289 HA2 0.02 0.04 0.29 -0.51 4.01 3.84 3kxlB1 GLY 289 HA3 -0.01 0.05 0.55 -0.51 4.01 4.09 3kxlB1 VAL 290 H 0.06 0.54 0.21 -0.55 8.24 8.50 3kxlB1 VAL 290 HA 0.06 0.17 0.82 -0.75 4.13 4.43 3kxlB1 VAL 290 HB 0.09 -0.04 0.06 -0.04 2.12 2.18 3kxlB1 VAL 290 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.83 3kxlB1 VAL 290 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 3kxlB1 SER 291 H 0.08 0.34 0.14 -0.55 8.46 8.48 3kxlB1 SER 291 HA 0.13 0.09 0.75 -0.75 4.49 4.71 3kxlB1 SER 291 HB2 0.05 0.05 -0.26 -0.04 3.95 3.75 3kxlB1 SER 291 HB3 0.02 0.02 -0.02 -0.04 3.93 3.92 3kxlB1 GLY 292 H -0.07 0.28 0.20 -0.55 8.43 8.30 3kxlB1 GLY 292 HA2 -0.03 0.01 0.39 -0.51 4.01 3.86 3kxlB1 GLY 292 HA3 0.01 0.10 0.56 -0.51 4.01 4.16 3kxlB1 LYS 293 H 0.20 -0.02 -0.36 -0.55 8.42 7.68 3kxlB1 LYS 293 HA 0.09 0.25 0.83 -0.75 4.32 4.74 3kxlB1 LYS 293 HB2 0.14 -0.16 -0.05 -0.04 1.87 1.77 3kxlB1 LYS 293 HB3 0.08 0.08 -0.10 -0.04 1.79 1.81 3kxlB1 LYS 293 HG2 0.04 0.08 -0.02 -0.04 1.46 1.52 3kxlB1 LYS 293 HG3 0.06 -0.08 -0.11 -0.04 1.46 1.30 3kxlB1 LYS 293 HD2 0.03 0.18 -0.10 -0.04 1.69 1.77 3kxlB1 LYS 293 HD3 0.02 0.13 0.03 -0.04 1.68 1.82 3kxlB1 LYS 293 HE2 0.06 -0.17 -0.09 -0.04 2.99 2.74 3kxlB1 LYS 293 HE3 0.02 0.15 0.03 -0.04 2.99 3.15 3kxlB1 PRO 294 HA 0.20 0.14 0.47 -0.51 4.44 4.75 3kxlB1 PRO 294 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 3kxlB1 PRO 294 HB3 0.15 -0.05 0.06 -0.04 2.02 2.13 3kxlB1 PRO 294 HG2 0.03 0.05 0.13 -0.04 2.03 2.21 3kxlB1 PRO 294 HG3 0.09 0.01 0.12 -0.04 2.03 2.21 3kxlB1 PRO 294 HD2 0.05 0.33 0.38 -0.04 3.68 4.39 3kxlB1 PRO 294 HD3 0.07 0.27 0.40 -0.04 3.65 4.35 3kxlB1 ILE 295 H 0.25 0.40 0.36 -0.55 8.25 8.71 3kxlB1 ILE 295 HA 0.07 0.28 1.08 -0.75 4.18 4.86 3kxlB1 ILE 295 HB 0.16 0.01 0.10 -0.04 1.89 2.12 3kxlB1 ILE 295 HG12 -0.04 -0.02 -0.15 -0.04 1.49 1.23 3kxlB1 ILE 295 HG13 0.04 0.32 -0.28 -0.04 1.21 1.25 3kxlB1 ILE 295 HG23 0.03 -0.05 -0.30 -0.04 0.93 0.56 3kxlB1 ILE 295 HD13 -0.63 -0.03 -0.14 -0.04 0.88 0.04 3kxlB1 LEU 296 H 0.06 0.75 0.30 -0.55 8.37 8.94 3kxlB1 LEU 296 HA 0.20 0.07 0.95 -0.75 4.35 4.82 3kxlB1 LEU 296 HB2 0.11 0.01 -0.02 -0.04 1.64 1.70 3kxlB1 LEU 296 HB3 0.05 0.05 0.16 -0.04 1.64 1.86 3kxlB1 LEU 296 HG 0.09 -0.06 -0.36 -0.04 1.64 1.27 3kxlB1 LEU 296 HD13 0.24 0.07 -0.19 -0.04 0.93 1.01 3kxlB1 LEU 296 HD23 0.08 0.00 -0.19 -0.04 0.89 0.74 3kxlB1 VAL 297 H 0.14 0.53 0.31 -0.55 8.24 8.67 3kxlB1 VAL 297 HA 0.06 0.17 0.77 -0.75 4.13 4.38 3kxlB1 VAL 297 HB 0.12 -0.03 0.16 -0.04 2.12 2.32 3kxlB1 VAL 297 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 3kxlB1 VAL 297 HG23 0.18 0.02 -0.07 -0.04 0.95 1.04 3kxlB1 THR 298 H 0.04 0.70 0.26 -0.55 8.28 8.73 3kxlB1 THR 298 HA 0.05 0.31 1.04 -0.75 4.39 5.03 3kxlB1 THR 298 HB 0.03 -0.05 -0.13 -0.04 4.32 4.13 3kxlB1 THR 298 HG23 0.04 0.03 -0.29 -0.04 1.22 0.97 3kxlB1 LEU 299 H 0.03 0.50 0.09 -0.55 8.37 8.44 3kxlB1 LEU 299 HA 0.03 0.16 0.72 -0.75 4.35 4.50 3kxlB1 LEU 299 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 3kxlB1 LEU 299 HB3 0.01 -0.12 0.20 -0.04 1.64 1.68 3kxlB1 LEU 299 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 3kxlB1 LEU 299 HD13 0.05 0.02 -0.14 -0.04 0.93 0.83 3kxlB1 LEU 299 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 3kxlB1 ASN 300 H 0.00 0.57 0.35 -0.55 8.53 8.91 3kxlB1 ASN 300 HA -0.01 0.17 0.55 -0.75 4.76 4.72 3kxlB1 ASN 300 HB2 0.00 0.06 -0.02 -0.04 2.88 2.87 3kxlB1 ASN 300 HB3 -0.01 0.27 0.06 -0.04 2.79 3.06 3kxlB1 ASN 300 HD21 -0.00 -0.12 0.09 -0.04 7.03 6.95 3kxlB1 ASN 300 HD22 -0.01 0.32 0.24 -0.04 7.74 8.25 3kxlB1 LYS 301 H -0.02 -0.02 0.25 -0.55 8.42 8.07 3kxlB1 LYS 301 HA -0.04 -0.08 0.41 -0.75 4.32 3.86 3kxlB1 LYS 301 HB2 -0.08 0.12 0.03 -0.04 1.87 1.89 3kxlB1 LYS 301 HB3 -0.07 0.01 0.22 -0.04 1.79 1.91 3kxlB1 LYS 301 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.33 3kxlB1 LYS 301 HG3 -0.05 0.04 -0.25 -0.04 1.46 1.16 3kxlB1 LYS 301 HD2 -0.12 0.01 -0.07 -0.04 1.69 1.48 3kxlB1 LYS 301 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 3kxlB1 LYS 301 HE2 -0.04 -0.04 -0.12 -0.04 2.99 2.76 3kxlB1 LYS 301 HE3 -0.04 -0.11 -0.48 -0.04 2.99 2.32 3kxlB1 ILE 302 H -0.03 0.36 0.05 -0.55 8.25 8.09 3kxlB1 ILE 302 HA -0.04 0.16 0.45 -0.75 4.18 3.99 3kxlB1 ILE 302 HB -0.04 0.03 0.04 -0.04 1.89 1.88 3kxlB1 ILE 302 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.25 3kxlB1 ILE 302 HG13 -0.03 0.01 -0.38 -0.04 1.21 0.77 3kxlB1 ILE 302 HG23 -0.03 0.03 0.00 -0.04 0.93 0.89 3kxlB1 ILE 302 HD13 -0.03 -0.01 -0.27 -0.04 0.88 0.52 3kxlB1 ASP 303 H -0.03 -0.07 -0.25 -0.55 8.40 7.50 3kxlB1 ASP 303 HA -0.03 0.21 0.46 -0.75 4.63 4.51 3kxlB1 ASP 303 HB2 -0.02 0.11 0.10 -0.04 2.71 2.86 3kxlB1 ASP 303 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.65 3kxlB1 LYS 304 H -0.04 0.23 -0.66 -0.55 8.42 7.39 3kxlB1 LYS 304 HA -0.03 0.21 0.78 -0.75 4.32 4.53 3kxlB1 LYS 304 HB2 -0.05 0.08 0.04 -0.04 1.87 1.89 3kxlB1 LYS 304 HB3 -0.04 -0.00 0.14 -0.04 1.79 1.84 3kxlB1 LYS 304 HG2 -0.03 0.09 -0.19 -0.04 1.46 1.28 3kxlB1 LYS 304 HG3 -0.04 -0.17 -0.15 -0.04 1.46 1.06 3kxlB1 LYS 304 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 3kxlB1 LYS 304 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 3kxlB1 LYS 304 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 3kxlB1 LYS 304 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 3kxlB1 ILE 305 H -0.03 0.41 -0.34 -0.55 8.25 7.74 3kxlB1 ILE 305 HA -0.03 0.10 0.91 -0.75 4.18 4.41 3kxlB1 ILE 305 HB -0.04 0.12 0.08 -0.04 1.89 2.01 3kxlB1 ILE 305 HG12 -0.04 -0.04 -0.21 -0.04 1.49 1.15 3kxlB1 ILE 305 HG13 -0.04 -0.01 -0.13 -0.04 1.21 0.99 3kxlB1 ILE 305 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.62 3kxlB1 ILE 305 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.70 3kxlB1 ASN 306 H -0.02 0.07 0.09 -0.55 8.53 8.13 3kxlB1 ASN 306 HA -0.01 0.16 0.53 -0.75 4.76 4.68 3kxlB1 ASN 306 HB2 -0.01 -0.10 0.16 -0.04 2.88 2.89 3kxlB1 ASN 306 HB3 -0.01 0.01 0.00 -0.04 2.79 2.76 3kxlB1 ASN 306 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 3kxlB1 ASN 306 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 3kxlB1 GLY 307 H -0.01 -0.03 0.03 -0.55 8.43 7.88 3kxlB1 GLY 307 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 3kxlB1 GLY 307 HA3 0.00 -0.07 0.39 -0.51 4.01 3.83 3kxlB1 ASP 308 H 0.02 0.04 0.15 -0.55 8.40 8.05 3kxlB1 ASP 308 HA -0.06 0.21 0.54 -0.75 4.63 4.56 3kxlB1 ASP 308 HB2 0.07 -0.01 0.13 -0.04 2.71 2.85 3kxlB1 ASP 308 HB3 0.10 -0.25 0.17 -0.04 2.70 2.67 3kxlB1 LEU 309 H -0.35 0.14 0.22 -0.55 8.37 7.83 3kxlB1 LEU 309 HA -0.07 0.25 0.83 -0.75 4.35 4.61 3kxlB1 LEU 309 HB2 -0.32 0.01 0.07 -0.04 1.64 1.37 3kxlB1 LEU 309 HB3 -0.12 0.00 0.09 -0.04 1.64 1.57 3kxlB1 LEU 309 HG -0.08 0.05 -0.05 -0.04 1.64 1.52 3kxlB1 LEU 309 HD13 -0.13 0.01 -0.17 -0.04 0.93 0.61 3kxlB1 LEU 309 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 3kxlB1 TYR 310 H -0.22 0.05 0.10 -0.55 8.29 7.67 3kxlB1 TYR 310 HA 0.02 0.14 0.37 -0.75 4.56 4.33 3kxlB1 TYR 310 HB2 0.01 -0.03 0.12 -0.04 3.06 3.12 3kxlB1 TYR 310 HB3 0.01 0.09 0.03 -0.04 2.98 3.08 3kxlB1 TYR 310 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 3kxlB1 TYR 310 HE2 0.01 0.06 0.03 -0.04 6.85 6.91 3kxlB1 LYS 311 H 0.12 0.10 -0.15 -0.55 8.42 7.94 3kxlB1 LYS 311 HA 0.08 0.11 0.36 -0.75 4.32 4.11 3kxlB1 LYS 311 HB2 0.05 0.01 -0.00 -0.04 1.87 1.89 3kxlB1 LYS 311 HB3 0.05 0.06 -0.01 -0.04 1.79 1.84 3kxlB1 LYS 311 HG2 0.06 0.05 0.03 -0.04 1.46 1.56 3kxlB1 LYS 311 HG3 0.08 -0.08 0.04 -0.04 1.46 1.46 3kxlB1 LYS 311 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 3kxlB1 LYS 311 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 3kxlB1 LYS 311 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 3kxlB1 LYS 311 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 3kxlB1 LYS 312 H 0.04 0.13 -0.41 -0.55 8.42 7.62 3kxlB1 LYS 312 HA 0.05 0.07 0.58 -0.75 4.32 4.27 3kxlB1 LYS 312 HB2 0.02 0.10 0.05 -0.04 1.87 2.00 3kxlB1 LYS 312 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 3kxlB1 LYS 312 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 3kxlB1 LYS 312 HG3 0.03 -0.11 -0.05 -0.04 1.46 1.29 3kxlB1 LYS 312 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 3kxlB1 LYS 312 HD3 0.03 0.09 0.02 -0.04 1.68 1.79 3kxlB1 LYS 312 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.87 3kxlB1 LYS 312 HE3 0.02 -0.12 -0.01 -0.04 2.99 2.85 3kxlB1 LEU 313 H 0.05 0.44 -0.07 -0.55 8.37 8.24 3kxlB1 LEU 313 HA 0.05 0.03 0.42 -0.75 4.35 4.10 3kxlB1 LEU 313 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 3kxlB1 LEU 313 HB3 0.11 -0.01 0.13 -0.04 1.64 1.83 3kxlB1 LEU 313 HG 0.07 0.02 -0.07 -0.04 1.64 1.63 3kxlB1 LEU 313 HD13 0.04 0.02 -0.12 -0.04 0.93 0.82 3kxlB1 LEU 313 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.92 3kxlB1 ASP 314 H 0.08 0.78 -0.00 -0.55 8.40 8.71 3kxlB1 ASP 314 HA 0.06 0.07 0.49 -0.75 4.63 4.49 3kxlB1 ASP 314 HB2 0.06 0.04 0.09 -0.04 2.71 2.86 3kxlB1 ASP 314 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69 3kxlB1 LEU 315 H 0.06 0.33 -0.28 -0.55 8.37 7.92 3kxlB1 LEU 315 HA 0.04 0.03 0.41 -0.75 4.35 4.08 3kxlB1 LEU 315 HB2 0.05 0.10 0.17 -0.04 1.64 1.92 3kxlB1 LEU 315 HB3 0.06 0.06 0.18 -0.04 1.64 1.89 3kxlB1 LEU 315 HG 0.05 -0.06 -0.00 -0.04 1.64 1.58 3kxlB1 LEU 315 HD13 0.06 -0.00 -0.31 -0.04 0.93 0.64 3kxlB1 LEU 315 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 3kxlB1 VAL 316 H 0.07 0.64 -0.17 -0.55 8.24 8.24 3kxlB1 VAL 316 HA 0.10 -0.00 0.35 -0.75 4.13 3.83 3kxlB1 VAL 316 HB 0.08 0.09 0.11 -0.04 2.12 2.36 3kxlB1 VAL 316 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 3kxlB1 VAL 316 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 3kxlB1 GLU 317 H 0.07 0.56 -0.16 -0.55 8.60 8.52 3kxlB1 GLU 317 HA 0.08 0.02 0.35 -0.75 4.29 3.99 3kxlB1 GLU 317 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 3kxlB1 GLU 317 HB3 0.05 0.02 0.15 -0.04 1.99 2.16 3kxlB1 GLU 317 HG2 0.04 0.01 -0.17 -0.04 2.34 2.18 3kxlB1 GLU 317 HG3 0.05 -0.02 0.00 -0.04 2.34 2.33 3kxlB1 LYS 318 H 0.05 0.64 -0.17 -0.55 8.42 8.38 3kxlB1 LYS 318 HA 0.02 0.04 0.41 -0.75 4.32 4.04 3kxlB1 LYS 318 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 3kxlB1 LYS 318 HB3 0.03 0.03 0.17 -0.04 1.79 1.98 3kxlB1 LYS 318 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 3kxlB1 LYS 318 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 3kxlB1 LYS 318 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3kxlB1 LYS 318 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3kxlB1 LYS 318 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 3kxlB1 LYS 318 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3kxlB1 LEU 319 H 0.05 0.61 -0.04 -0.55 8.37 8.43 3kxlB1 LEU 319 HA 0.01 0.03 0.38 -0.75 4.35 4.02 3kxlB1 LEU 319 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 3kxlB1 LEU 319 HB3 0.08 0.06 0.12 -0.04 1.64 1.85 3kxlB1 LEU 319 HG 0.06 0.01 -0.20 -0.04 1.64 1.47 3kxlB1 LEU 319 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3kxlB1 LEU 319 HD23 0.07 -0.01 0.00 -0.04 0.89 0.92 3kxlB1 SER 320 H 0.07 0.66 -0.14 -0.55 8.46 8.49 3kxlB1 SER 320 HA -0.20 -0.02 0.37 -0.75 4.49 3.89 3kxlB1 SER 320 HB2 0.12 0.09 0.11 -0.04 3.95 4.22 3kxlB1 SER 320 HB3 0.22 -0.04 -0.02 -0.04 3.93 4.05 3kxlB1 LYS 321 H 0.01 0.45 -0.21 -0.55 8.42 8.11 3kxlB1 LYS 321 HA -0.01 0.25 0.59 -0.75 4.32 4.40 3kxlB1 LYS 321 HB2 0.00 0.08 0.13 -0.04 1.87 2.05 3kxlB1 LYS 321 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 3kxlB1 LYS 321 HG2 0.05 -0.06 0.07 -0.04 1.46 1.47 3kxlB1 LYS 321 HG3 0.04 0.16 0.12 -0.04 1.46 1.74 3kxlB1 LYS 321 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3kxlB1 LYS 321 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 3kxlB1 LYS 321 HE2 0.03 0.08 0.02 -0.04 2.99 3.09 3kxlB1 LYS 321 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 3kxlB1 GLU 322 H -0.04 0.25 -0.43 -0.55 8.60 7.83 3kxlB1 GLU 322 HA -0.04 0.07 0.65 -0.75 4.29 4.22 3kxlB1 GLU 322 HB2 -0.03 0.12 0.15 -0.04 2.09 2.29 3kxlB1 GLU 322 HB3 -0.02 -0.09 0.05 -0.04 1.99 1.88 3kxlB1 GLU 322 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 3kxlB1 GLU 322 HG3 -0.01 0.35 0.06 -0.04 2.34 2.70 3kxlB1 LEU 323 H -0.17 0.27 -0.19 -0.55 8.37 7.73 3kxlB1 LEU 323 HA -0.09 0.09 0.69 -0.75 4.35 4.29 3kxlB1 LEU 323 HB2 -0.61 0.04 0.07 -0.04 1.64 1.10 3kxlB1 LEU 323 HB3 -0.21 -0.08 0.02 -0.04 1.64 1.34 3kxlB1 LEU 323 HG -0.08 0.23 -0.01 -0.04 1.64 1.74 3kxlB1 LEU 323 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.76 3kxlB1 LEU 323 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3kxlB1 TYR 324 H -0.18 0.50 0.05 -0.55 8.29 8.12 3kxlB1 TYR 324 HA -0.10 0.13 0.77 -0.75 4.56 4.61 3kxlB1 TYR 324 HB2 -0.36 -0.02 -0.27 -0.04 3.06 2.36 3kxlB1 TYR 324 HB3 -0.35 -0.01 -0.08 -0.04 2.98 2.50 3kxlB1 TYR 324 HD2 0.11 -0.02 -0.25 -0.04 7.15 6.94 3kxlB1 TYR 324 HE2 0.10 0.23 -0.18 -0.04 6.85 6.96 3kxlB1 SER 325 H -1.07 0.31 0.13 -0.55 8.46 7.29 3kxlB1 SER 325 HA -0.06 -0.07 0.45 -0.75 4.49 4.06 3kxlB1 SER 325 HB2 -0.11 0.16 -0.10 -0.04 3.95 3.86 3kxlB1 SER 325 HB3 -0.20 -0.01 -0.02 -0.04 3.93 3.66 3kxlB1 PRO 326 HA 0.01 0.04 0.38 -0.51 4.44 4.36 3kxlB1 PRO 326 HB2 0.12 -0.01 -0.14 -0.04 2.28 2.21 3kxlB1 PRO 326 HB3 0.05 0.04 0.01 -0.04 2.02 2.07 3kxlB1 PRO 326 HG2 0.07 0.12 -0.04 -0.04 2.03 2.13 3kxlB1 PRO 326 HG3 0.00 0.02 -0.04 -0.04 2.03 1.98 3kxlB1 PRO 326 HD2 0.13 0.13 -0.31 -0.04 3.68 3.59 3kxlB1 PRO 326 HD3 -0.06 0.09 0.28 -0.04 3.65 3.93 3kxlB1 ILE 327 H 0.09 0.20 0.10 -0.55 8.25 8.09 3kxlB1 ILE 327 HA 0.25 0.19 0.94 -0.75 4.18 4.81 3kxlB1 ILE 327 HB 0.09 -0.01 0.15 -0.04 1.89 2.08 3kxlB1 ILE 327 HG12 0.17 0.13 -0.21 -0.04 1.49 1.54 3kxlB1 ILE 327 HG13 0.11 -0.06 -0.30 -0.04 1.21 0.93 3kxlB1 ILE 327 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.86 3kxlB1 ILE 327 HD13 0.32 0.01 -0.13 -0.04 0.88 1.04 3kxlB1 PHE 328 H 0.30 0.30 0.07 -0.55 8.34 8.45 3kxlB1 PHE 328 HA 0.06 0.06 0.30 -0.75 4.62 4.29 3kxlB1 PHE 328 HB2 0.07 0.01 -0.06 -0.04 3.15 3.13 3kxlB1 PHE 328 HB3 0.06 -0.04 -0.11 -0.04 3.06 2.93 3kxlB1 PHE 328 HD2 0.04 -0.02 -0.15 -0.04 7.28 7.11 3kxlB1 PHE 328 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 3kxlB1 PHE 328 HZ 0.04 -0.07 -0.17 -0.04 7.32 7.08 3kxlB1 ASP 329 H 0.22 0.27 0.11 -0.55 8.40 8.45 3kxlB1 ASP 329 HA -0.01 0.11 0.39 -0.75 4.63 4.37 3kxlB1 ASP 329 HB2 -0.22 0.20 -0.35 -0.04 2.71 2.30 3kxlB1 ASP 329 HB3 0.19 -0.06 -0.18 -0.04 2.70 2.61 3kxlB1 VAL 330 H 0.05 0.21 0.06 -0.55 8.24 8.02 3kxlB1 VAL 330 HA 0.09 0.42 0.96 -0.75 4.13 4.85 3kxlB1 VAL 330 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 3kxlB1 VAL 330 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 3kxlB1 VAL 330 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 3kxlB1 ILE 331 H 0.07 0.51 0.20 -0.55 8.25 8.48 3kxlB1 ILE 331 HA 0.04 0.22 1.03 -0.75 4.18 4.73 3kxlB1 ILE 331 HB 0.04 0.07 -0.04 -0.04 1.89 1.92 3kxlB1 ILE 331 HG12 0.08 0.05 -0.07 -0.04 1.49 1.50 3kxlB1 ILE 331 HG13 0.05 -0.07 -0.19 -0.04 1.21 0.96 3kxlB1 ILE 331 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 3kxlB1 ILE 331 HD13 0.07 0.00 -0.20 -0.04 0.88 0.72 3kxlB1 PRO 332 HA 0.00 0.15 0.74 -0.51 4.44 4.82 3kxlB1 PRO 332 HB2 -0.03 -0.01 -0.00 -0.04 2.28 2.20 3kxlB1 PRO 332 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 3kxlB1 PRO 332 HG2 -0.04 0.00 0.07 -0.04 2.03 2.02 3kxlB1 PRO 332 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 3kxlB1 PRO 332 HD2 0.01 0.09 0.23 -0.04 3.68 3.98 3kxlB1 PRO 332 HD3 0.03 0.24 0.27 -0.04 3.65 4.15 3kxlB1 ILE 333 H -0.00 0.72 0.27 -0.55 8.25 8.68 3kxlB1 ILE 333 HA -0.00 0.28 0.62 -0.75 4.18 4.33 3kxlB1 ILE 333 HB 0.01 -0.04 -0.07 -0.04 1.89 1.74 3kxlB1 ILE 333 HG12 0.01 0.04 -0.38 -0.04 1.49 1.12 3kxlB1 ILE 333 HG13 0.00 -0.23 -0.42 -0.04 1.21 0.52 3kxlB1 ILE 333 HG23 0.02 0.02 -0.46 -0.04 0.93 0.48 3kxlB1 ILE 333 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 3kxlB1 SER 334 H -0.00 0.56 0.02 -0.55 8.46 8.48 3kxlB1 SER 334 HA -0.01 -0.13 0.76 -0.75 4.49 4.35 3kxlB1 SER 334 HB2 -0.02 0.09 -0.04 -0.04 3.95 3.94 3kxlB1 SER 334 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.94 3kxlB1 ALA 335 H -0.01 0.10 0.07 -0.55 8.40 8.02 3kxlB1 ALA 335 HA -0.00 0.17 0.26 -0.75 4.34 4.02 3kxlB1 ALA 335 HB3 0.00 0.03 -0.12 -0.04 1.41 1.29 3kxlB1 LEU 336 H -0.01 -0.10 -0.22 -0.55 8.37 7.49 3kxlB1 LEU 336 HA -0.01 0.24 0.49 -0.75 4.35 4.32 3kxlB1 LEU 336 HB2 -0.02 -0.18 0.10 -0.04 1.64 1.51 3kxlB1 LEU 336 HB3 -0.01 0.11 -0.05 -0.04 1.64 1.65 3kxlB1 LEU 336 HG -0.01 0.13 -0.00 -0.04 1.64 1.71 3kxlB1 LEU 336 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 3kxlB1 LEU 336 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3kxlB1 LYS 337 H -0.01 -0.09 -0.05 -0.55 8.42 7.71 3kxlB1 LYS 337 HA -0.01 0.20 0.38 -0.75 4.32 4.14 3kxlB1 LYS 337 HB2 -0.01 -0.15 0.06 -0.04 1.87 1.73 3kxlB1 LYS 337 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 3kxlB1 LYS 337 HG2 -0.02 -0.16 0.05 -0.04 1.46 1.30 3kxlB1 LYS 337 HG3 -0.02 0.06 0.04 -0.04 1.46 1.50 3kxlB1 LYS 337 HD2 -0.01 0.07 0.00 -0.04 1.69 1.71 3kxlB1 LYS 337 HD3 -0.01 0.04 -0.16 -0.04 1.68 1.50 3kxlB1 LYS 337 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 3kxlB1 LYS 337 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.98 3kxlB1 ARG 338 H -0.01 0.24 -0.71 -0.55 8.46 7.42 3kxlB1 ARG 338 HA -0.01 0.08 0.20 -0.75 4.34 3.86 3kxlB1 ARG 338 HB2 -0.01 0.20 0.07 -0.04 1.90 2.12 3kxlB1 ARG 338 HB3 -0.01 -0.10 0.16 -0.04 1.80 1.81 3kxlB1 ARG 338 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 3kxlB1 ARG 338 HG3 -0.01 0.13 -0.30 -0.04 1.67 1.45 3kxlB1 ARG 338 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 3kxlB1 ARG 338 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3kxlB1 THR 339 H -0.01 -0.01 -0.40 -0.55 8.28 7.31 3kxlB1 THR 339 HA -0.01 0.11 0.39 -0.75 4.39 4.13 3kxlB1 THR 339 HB -0.01 -0.17 -0.02 -0.04 4.32 4.08 3kxlB1 THR 339 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 3kxlB1 ASN 340 H 0.00 0.20 0.23 -0.55 8.53 8.42 3kxlB1 ASN 340 HA 0.01 -0.02 0.39 -0.75 4.76 4.39 3kxlB1 ASN 340 HB2 0.00 0.04 -0.41 -0.04 2.88 2.47 3kxlB1 ASN 340 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 3kxlB1 ASN 340 HD21 0.01 -0.05 0.04 -0.04 7.03 6.98 3kxlB1 ASN 340 HD22 0.01 0.48 0.11 -0.04 7.74 8.29 3kxlB1 LEU 341 H 0.00 0.46 -0.56 -0.55 8.37 7.72 3kxlB1 LEU 341 HA 0.01 0.06 0.32 -0.75 4.35 3.98 3kxlB1 LEU 341 HB2 -0.00 0.12 0.05 -0.04 1.64 1.77 3kxlB1 LEU 341 HB3 -0.00 0.08 -0.06 -0.04 1.64 1.62 3kxlB1 LEU 341 HG -0.00 -0.11 -0.30 -0.04 1.64 1.18 3kxlB1 LEU 341 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.90 3kxlB1 LEU 341 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.66 3kxlB1 GLU 342 H 0.01 0.10 -0.20 -0.55 8.60 7.96 3kxlB1 GLU 342 HA 0.01 0.16 0.50 -0.75 4.29 4.20 3kxlB1 GLU 342 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 3kxlB1 GLU 342 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 3kxlB1 GLU 342 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 3kxlB1 GLU 342 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 3kxlB1 LEU 343 H 0.02 0.04 -0.28 -0.55 8.37 7.60 3kxlB1 LEU 343 HA 0.03 0.07 0.47 -0.75 4.35 4.17 3kxlB1 LEU 343 HB2 0.02 -0.06 0.10 -0.04 1.64 1.67 3kxlB1 LEU 343 HB3 0.03 0.19 0.15 -0.04 1.64 1.97 3kxlB1 LEU 343 HG 0.05 0.02 -0.24 -0.04 1.64 1.42 3kxlB1 LEU 343 HD13 0.04 -0.01 0.03 -0.04 0.93 0.96 3kxlB1 LEU 343 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 3kxlB1 LEU 344 H 0.03 0.50 -0.19 -0.55 8.37 8.16 3kxlB1 LEU 344 HA 0.06 0.02 0.35 -0.75 4.35 4.03 3kxlB1 LEU 344 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.60 3kxlB1 LEU 344 HB3 0.03 0.13 0.10 -0.04 1.64 1.86 3kxlB1 LEU 344 HG 0.03 0.05 -0.32 -0.04 1.64 1.36 3kxlB1 LEU 344 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3kxlB1 LEU 344 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 3kxlB1 ARG 345 H 0.03 0.64 -0.10 -0.55 8.46 8.48 3kxlB1 ARG 345 HA 0.04 0.05 0.35 -0.75 4.34 4.02 3kxlB1 ARG 345 HB2 0.02 0.03 0.18 -0.04 1.90 2.09 3kxlB1 ARG 345 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.71 3kxlB1 ARG 345 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 3kxlB1 ARG 345 HG3 0.01 0.06 0.04 -0.04 1.67 1.73 3kxlB1 ARG 345 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 3kxlB1 ARG 345 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 3kxlB1 ASP 346 H 0.04 0.40 -0.44 -0.55 8.40 7.86 3kxlB1 ASP 346 HA 0.06 0.03 0.45 -0.75 4.63 4.42 3kxlB1 ASP 346 HB2 0.05 0.13 0.14 -0.04 2.71 3.00 3kxlB1 ASP 346 HB3 0.05 -0.06 0.02 -0.04 2.70 2.67 3kxlB1 LYS 347 H 0.10 0.53 -0.10 -0.55 8.42 8.39 3kxlB1 LYS 347 HA 0.24 0.00 0.42 -0.75 4.32 4.22 3kxlB1 LYS 347 HB2 0.13 0.10 0.08 -0.04 1.87 2.14 3kxlB1 LYS 347 HB3 0.32 -0.04 -0.05 -0.04 1.79 1.97 3kxlB1 LYS 347 HG2 0.11 0.27 0.04 -0.04 1.46 1.83 3kxlB1 LYS 347 HG3 0.13 -0.08 -0.10 -0.04 1.46 1.37 3kxlB1 LYS 347 HD2 0.20 0.01 -0.05 -0.04 1.69 1.82 3kxlB1 LYS 347 HD3 0.17 -0.02 -0.06 -0.04 1.68 1.72 3kxlB1 LYS 347 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.96 3kxlB1 LYS 347 HE3 0.06 -0.03 -0.06 -0.04 2.99 2.91 3kxlB1 ILE 348 H 0.07 0.55 -0.32 -0.55 8.25 8.00 3kxlB1 ILE 348 HA -0.06 0.04 0.42 -0.75 4.18 3.82 3kxlB1 ILE 348 HB 0.05 0.16 0.05 -0.04 1.89 2.11 3kxlB1 ILE 348 HG12 0.04 0.41 -0.10 -0.04 1.49 1.79 3kxlB1 ILE 348 HG13 0.02 -0.04 -0.15 -0.04 1.21 1.00 3kxlB1 ILE 348 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 3kxlB1 ILE 348 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.63 3kxlB1 TYR 349 H 0.17 0.38 -0.26 -0.55 8.29 8.03 3kxlB1 TYR 349 HA -0.01 0.07 0.46 -0.75 4.56 4.34 3kxlB1 TYR 349 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 3kxlB1 TYR 349 HB3 0.03 0.10 0.16 -0.04 2.98 3.22 3kxlB1 TYR 349 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 3kxlB1 TYR 349 HE2 0.01 -0.03 0.03 -0.04 6.85 6.82 3kxlB1 GLN 350 H 0.21 0.60 -0.02 -0.55 8.47 8.71 3kxlB1 GLN 350 HA 0.15 0.01 0.40 -0.75 4.36 4.17 3kxlB1 GLN 350 HB2 0.37 0.10 0.06 -0.04 2.15 2.64 3kxlB1 GLN 350 HB3 0.27 -0.03 0.03 -0.04 2.02 2.25 3kxlB1 GLN 350 HG2 0.18 -0.06 0.02 -0.04 2.40 2.51 3kxlB1 GLN 350 HG3 0.20 0.37 0.09 -0.04 2.39 3.01 3kxlB1 GLN 350 HE21 0.08 -0.04 -0.08 -0.04 6.97 6.89 3kxlB1 GLN 350 HE22 0.10 -0.01 -0.13 -0.04 7.69 7.61 3kxlB1 LEU 351 H -0.09 0.35 -0.56 -0.55 8.37 7.52 3kxlB1 LEU 351 HA -0.31 0.03 0.47 -0.75 4.35 3.79 3kxlB1 LEU 351 HB2 -1.01 0.05 0.06 -0.04 1.64 0.71 3kxlB1 LEU 351 HB3 -0.30 0.14 0.07 -0.04 1.64 1.51 3kxlB1 LEU 351 HG -0.25 0.03 -0.19 -0.04 1.64 1.19 3kxlB1 LEU 351 HD13 -0.60 -0.02 0.01 -0.04 0.93 0.29 3kxlB1 LEU 351 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.39 3kxlB1 ALA 352 H -0.14 0.41 -0.19 -0.55 8.40 7.94 3kxlB1 ALA 352 HA -0.11 0.05 0.45 -0.75 4.34 3.97 3kxlB1 ALA 352 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 3kxlB1 THR 353 H -0.17 0.48 -0.22 -0.55 8.28 7.82 3kxlB1 THR 353 HA -0.13 0.09 0.51 -0.75 4.39 4.11 3kxlB1 THR 353 HB -0.02 0.08 0.07 -0.04 4.32 4.41 3kxlB1 THR 353 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3kxlB1 GLN 354 H -0.02 0.37 -0.26 -0.55 8.47 8.01 3kxlB1 GLN 354 HA 0.03 0.02 0.46 -0.75 4.36 4.11 3kxlB1 GLN 354 HB2 0.12 0.05 0.15 -0.04 2.15 2.42 3kxlB1 GLN 354 HB3 0.05 0.13 0.13 -0.04 2.02 2.28 3kxlB1 GLN 354 HG2 0.06 -0.01 0.01 -0.04 2.40 2.42 3kxlB1 GLN 354 HG3 0.08 -0.06 0.09 -0.04 2.39 2.46 3kxlB1 GLN 354 HE21 0.14 -0.02 -0.00 -0.04 6.97 7.05 3kxlB1 GLN 354 HE22 0.09 -0.03 0.02 -0.04 7.69 7.73 3kxlB1 LEU 355 H -0.05 0.28 -0.48 -0.55 8.37 7.57 3kxlB1 LEU 355 HA -0.01 0.05 0.67 -0.75 4.35 4.31 3kxlB1 LEU 355 HB2 -0.06 0.11 0.13 -0.04 1.64 1.78 3kxlB1 LEU 355 HB3 -0.03 -0.00 0.06 -0.04 1.64 1.62 3kxlB1 LEU 355 HG -0.01 0.02 0.08 -0.04 1.64 1.68 3kxlB1 LEU 355 HD13 -0.03 0.09 -0.06 -0.04 0.93 0.89 3kxlB1 LEU 355 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 3kxlB1 SER 356 H -0.04 0.25 -0.35 -0.55 8.46 7.78 3kxlB1 SER 356 HA -0.02 0.16 0.52 -0.75 4.49 4.39 3kxlB1 SER 356 HB2 -0.03 -0.05 0.20 -0.04 3.95 4.03 3kxlB1 SER 356 HB3 -0.05 0.08 0.14 -0.04 3.93 4.06 3kxlB1 LEU 357 H -0.01 -0.01 -0.73 -0.55 8.37 7.08 3kxlB1 LEU 357 HA -0.00 0.18 0.82 -0.75 4.35 4.59 3kxlB1 LEU 357 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.52 3kxlB1 LEU 357 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 3kxlB1 LEU 357 HG 0.00 0.07 -0.09 -0.04 1.64 1.57 3kxlB1 LEU 357 HD13 0.02 -0.08 0.04 -0.04 0.93 0.87 3kxlB1 LEU 357 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3kxlB1 GLU 358 H 0.01 0.25 0.02 -0.55 8.60 8.33 3kxlB1 GLU 358 HA 0.01 0.08 0.38 -0.75 4.29 4.00 3kxlB1 GLU 358 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 3kxlB1 GLU 358 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3kxlB1 GLU 358 HG2 0.02 0.01 0.08 -0.04 2.34 2.40 3kxlB1 GLU 358 HG3 0.03 -0.01 0.08 -0.04 2.34 2.39