============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 24 1.040 21.957 6.519 105.463 -99.200 -91.000 TRP6 24 1.020 21.878 7.846 107.415 -99.200 -91.000 TYR 41 0.840 20.549 22.866 105.040 -99.200 -91.000 PHE 46 1.000 13.423 21.088 99.199 -99.200 -91.000 PHE 77 1.000 34.048 23.519 99.480 -99.200 -91.000 TRP 84 1.040 34.833 21.469 110.738 -99.200 -91.000 TRP6 84 1.020 34.115 20.075 108.973 -99.200 -91.000 PHE 89 1.000 35.680 12.984 105.144 -99.200 -91.000 HIS 92 0.900 29.910 15.556 92.826 -99.200 -91.000 PHE 96 1.000 18.011 17.527 87.041 -99.200 -91.000 TYR 106 0.840 23.367 10.212 73.965 -99.200 -91.000 PHE 114 1.000 25.892 17.267 76.449 -99.200 -91.000 HIS 119 0.900 25.930 24.053 86.318 -99.200 -91.000 TYR 123 0.840 32.202 23.713 86.217 -99.200 -91.000 PHE 125 1.000 34.730 15.158 91.983 -99.200 -91.000 TYR 127 0.840 32.870 26.819 91.636 -99.200 -91.000 TYR 147 0.840 24.964 2.207 86.431 -99.200 -91.000 TYR 148 0.840 30.092 -2.092 83.168 -99.200 -91.000 HIS 156 0.900 14.988 3.053 78.375 -99.200 -91.000 TYR 157 0.840 23.517 5.920 84.061 -99.200 -91.000 TYR 173 0.840 42.526 15.646 81.536 -99.200 -91.000 PHE 197 1.000 17.294 0.968 91.529 -99.200 -91.000 HIS 198 0.900 11.892 -5.592 90.038 -99.200 -91.000 TYR 199 0.840 15.212 -5.722 82.706 -99.200 -91.000 TRP 203 1.040 21.355 -7.785 83.410 -99.200 -91.000 TRP6 203 1.020 20.236 -8.962 81.727 -99.200 -91.000 TYR 206 0.840 17.547 -13.144 88.309 -99.200 -91.000 TYR 225 0.840 41.959 1.778 99.090 -99.200 -91.000 HIS 240 0.900 34.772 -0.887 87.614 -99.200 -91.000 TYR 245 0.840 26.537 -6.087 85.191 -99.200 -91.000 HIS 246 0.900 34.541 -4.886 87.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2eB1 ARG 2 HA -0.01 -0.11 0.38 -0.75 4.34 3.84 3k2eB1 THR 3 H -0.02 0.19 0.26 -0.55 8.28 8.16 3k2eB1 THR 3 HA -0.01 0.16 0.75 -0.75 4.39 4.53 3k2eB1 THR 3 HB -0.01 -0.06 0.12 -0.04 4.32 4.33 3k2eB1 THR 3 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 3k2eB1 GLY 4 H -0.02 0.60 0.20 -0.55 8.43 8.67 3k2eB1 GLY 4 HA2 -0.01 0.08 0.40 -0.51 4.01 3.98 3k2eB1 GLY 4 HA3 -0.02 -0.06 0.41 -0.51 4.01 3.83 3k2eB1 MET 5 H -0.01 0.10 0.16 -0.55 8.47 8.16 3k2eB1 MET 5 HA -0.02 0.36 0.85 -0.75 4.52 4.96 3k2eB1 MET 5 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3k2eB1 MET 5 HB3 -0.01 0.02 0.18 -0.04 2.03 2.17 3k2eB1 MET 5 HG2 -0.01 0.11 -0.12 -0.04 2.63 2.56 3k2eB1 MET 5 HG3 -0.01 -0.08 -0.42 -0.04 2.56 2.01 3k2eB1 MET 5 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 3k2eB1 LEU 6 H -0.02 0.03 0.05 -0.55 8.37 7.88 3k2eB1 LEU 6 HA -0.02 0.04 0.47 -0.75 4.35 4.09 3k2eB1 LEU 6 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.63 3k2eB1 LEU 6 HB3 -0.04 0.05 -0.08 -0.04 1.64 1.52 3k2eB1 LEU 6 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 3k2eB1 LEU 6 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3k2eB1 LEU 6 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 3k2eB1 MET 7 H -0.04 0.52 -0.25 -0.55 8.47 8.16 3k2eB1 MET 7 HA -0.06 0.19 0.79 -0.75 4.52 4.67 3k2eB1 MET 7 HB2 -0.06 0.02 -0.25 -0.04 2.15 1.82 3k2eB1 MET 7 HB3 -0.08 -0.03 0.01 -0.04 2.03 1.89 3k2eB1 MET 7 HG2 -0.11 -0.11 -0.26 -0.04 2.63 2.11 3k2eB1 MET 7 HG3 -0.17 -0.08 -0.10 -0.04 2.56 2.17 3k2eB1 MET 7 HE3 -0.62 -0.02 -0.18 -0.04 2.10 1.24 3k2eB1 GLU 8 H -0.03 0.43 -0.25 -0.55 8.60 8.20 3k2eB1 GLU 8 HA -0.02 0.12 0.29 -0.75 4.29 3.93 3k2eB1 GLU 8 HB2 -0.02 -0.03 0.20 -0.04 2.09 2.20 3k2eB1 GLU 8 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 3k2eB1 GLU 8 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.23 3k2eB1 GLU 8 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.06 3k2eB1 GLY 9 H -0.04 0.24 0.23 -0.55 8.43 8.32 3k2eB1 GLY 9 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 3k2eB1 GLY 9 HA3 -0.04 0.06 0.46 -0.51 4.01 3.98 3k2eB1 LYS 10 H -0.02 0.56 -0.16 -0.55 8.42 8.24 3k2eB1 LYS 10 HA -0.01 0.13 0.83 -0.75 4.32 4.51 3k2eB1 LYS 10 HB2 0.12 -0.05 0.06 -0.04 1.87 1.96 3k2eB1 LYS 10 HB3 0.21 -0.02 -0.06 -0.04 1.79 1.89 3k2eB1 LYS 10 HG2 -0.01 0.10 -0.45 -0.04 1.46 1.06 3k2eB1 LYS 10 HG3 -0.04 -0.10 -0.05 -0.04 1.46 1.23 3k2eB1 LYS 10 HD2 0.05 0.03 -0.02 -0.04 1.69 1.70 3k2eB1 LYS 10 HD3 0.00 0.03 -0.12 -0.04 1.68 1.55 3k2eB1 LYS 10 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3k2eB1 LYS 10 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 3k2eB1 LYS 11 H -0.15 0.19 0.21 -0.55 8.42 8.11 3k2eB1 LYS 11 HA -0.53 0.36 1.06 -0.75 4.32 4.46 3k2eB1 LYS 11 HB2 -0.55 -0.06 0.17 -0.04 1.87 1.38 3k2eB1 LYS 11 HB3 -2.09 0.01 0.04 -0.04 1.79 -0.29 3k2eB1 LYS 11 HG2 -0.89 -0.01 -0.06 -0.04 1.46 0.46 3k2eB1 LYS 11 HG3 -0.43 0.02 -0.14 -0.04 1.46 0.86 3k2eB1 LYS 11 HD2 -1.23 -0.01 0.02 -0.04 1.69 0.43 3k2eB1 LYS 11 HD3 -0.50 -0.01 0.00 -0.04 1.68 1.14 3k2eB1 LYS 11 HE2 -0.21 -0.01 -0.12 -0.04 2.99 2.61 3k2eB1 LYS 11 HE3 -0.09 0.11 -0.01 -0.04 2.99 2.95 3k2eB1 GLY 12 H -0.49 0.68 0.42 -0.55 8.43 8.48 3k2eB1 GLY 12 HA2 -0.42 0.13 0.81 -0.51 4.01 4.01 3k2eB1 GLY 12 HA3 -2.38 0.01 0.30 -0.51 4.01 1.43 3k2eB1 VAL 13 H -0.14 0.47 0.32 -0.55 8.24 8.34 3k2eB1 VAL 13 HA 0.05 0.26 1.01 -0.75 4.13 4.70 3k2eB1 VAL 13 HB -0.07 0.03 -0.02 -0.04 2.12 2.02 3k2eB1 VAL 13 HG13 -0.01 0.01 0.08 -0.04 0.97 1.01 3k2eB1 VAL 13 HG23 -0.10 -0.02 -0.26 -0.04 0.95 0.53 3k2eB1 ILE 14 H 0.07 0.69 0.36 -0.55 8.25 8.82 3k2eB1 ILE 14 HA 0.13 0.16 0.98 -0.75 4.18 4.69 3k2eB1 ILE 14 HB 0.11 0.01 0.13 -0.04 1.89 2.10 3k2eB1 ILE 14 HG12 0.24 0.02 -0.18 -0.04 1.49 1.54 3k2eB1 ILE 14 HG13 0.21 0.02 -0.39 -0.04 1.21 1.01 3k2eB1 ILE 14 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 3k2eB1 ILE 14 HD13 0.16 0.01 -0.17 -0.04 0.88 0.84 3k2eB1 ILE 15 H 0.09 0.82 0.29 -0.55 8.25 8.91 3k2eB1 ILE 15 HA 0.03 0.03 0.86 -0.75 4.18 4.35 3k2eB1 ILE 15 HB 0.07 -0.02 0.25 -0.04 1.89 2.16 3k2eB1 ILE 15 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.28 3k2eB1 ILE 15 HG13 0.07 0.09 -0.19 -0.04 1.21 1.14 3k2eB1 ILE 15 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 3k2eB1 ILE 15 HD13 0.14 0.00 -0.10 -0.04 0.88 0.88 3k2eB1 GLY 16 H 0.03 0.17 0.13 -0.55 8.43 8.21 3k2eB1 GLY 16 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.73 3k2eB1 GLY 16 HA3 -0.00 0.43 0.89 -0.51 4.01 4.82 3k2eB1 VAL 17 H 0.08 0.18 0.01 -0.55 8.24 7.96 3k2eB1 VAL 17 HA 0.13 -0.08 0.60 -0.75 4.13 4.03 3k2eB1 VAL 17 HB 0.14 0.10 0.17 -0.04 2.12 2.49 3k2eB1 VAL 17 HG13 0.29 0.02 -0.15 -0.04 0.97 1.09 3k2eB1 VAL 17 HG23 0.18 -0.02 -0.29 -0.04 0.95 0.79 3k2eB1 ALA 18 H 0.04 0.10 0.29 -0.55 8.40 8.29 3k2eB1 ALA 18 HA 0.00 0.16 0.74 -0.75 4.34 4.49 3k2eB1 ALA 18 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3k2eB1 ASN 19 H -0.02 0.10 0.26 -0.55 8.53 8.32 3k2eB1 ASN 19 HA -0.16 0.28 0.51 -0.75 4.76 4.63 3k2eB1 ASN 19 HB2 -0.14 -0.03 0.18 -0.04 2.88 2.85 3k2eB1 ASN 19 HB3 -0.08 0.23 -0.05 -0.04 2.79 2.84 3k2eB1 ASN 19 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.88 3k2eB1 ASN 19 HD22 -0.06 0.12 -0.12 -0.04 7.74 7.64 3k2eB1 ASP 20 H -0.35 0.25 0.13 -0.55 8.40 7.89 3k2eB1 ASP 20 HA -1.37 0.17 0.66 -0.75 4.63 3.33 3k2eB1 ASP 20 HB2 -1.15 0.07 0.16 -0.04 2.71 1.75 3k2eB1 ASP 20 HB3 -1.12 0.05 0.06 -0.04 2.70 1.65 3k2eB1 LYS 21 H -0.14 -0.02 -0.41 -0.55 8.42 7.30 3k2eB1 LYS 21 HA 0.03 0.25 0.80 -0.75 4.32 4.65 3k2eB1 SER 22 H 0.06 0.22 -0.10 -0.55 8.46 8.09 3k2eB1 SER 22 HA 0.04 0.10 0.23 -0.75 4.49 4.10 3k2eB1 SER 22 HB2 0.20 0.04 0.23 -0.04 3.95 4.37 3k2eB1 SER 22 HB3 0.10 -0.02 0.15 -0.04 3.93 4.12 3k2eB1 LEU 23 H 0.05 0.20 0.19 -0.55 8.37 8.27 3k2eB1 LEU 23 HA 0.08 0.10 0.56 -0.75 4.35 4.34 3k2eB1 LEU 23 HB2 0.05 -0.01 0.13 -0.04 1.64 1.76 3k2eB1 LEU 23 HB3 0.05 0.06 -0.01 -0.04 1.64 1.71 3k2eB1 LEU 23 HG 0.05 -0.03 0.09 -0.04 1.64 1.71 3k2eB1 LEU 23 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 3k2eB1 LEU 23 HD23 0.06 0.02 0.00 -0.04 0.89 0.93 3k2eB1 ALA 24 H 0.08 0.12 -0.15 -0.55 8.40 7.91 3k2eB1 ALA 24 HA 0.07 0.13 0.21 -0.75 4.34 4.00 3k2eB1 ALA 24 HB3 0.09 0.04 -0.27 -0.04 1.41 1.23 3k2eB1 TRP 25 H 0.28 0.02 -0.44 -0.55 7.97 7.28 3k2eB1 TRP 25 HA 0.03 0.09 0.40 -0.75 4.62 4.39 3k2eB1 TRP 25 HB2 0.02 0.05 0.12 -0.04 3.23 3.38 3k2eB1 TRP 25 HB3 0.01 0.05 0.05 -0.04 3.23 3.31 3k2eB1 TRP 25 HD1 0.02 0.04 -0.22 -0.04 7.22 7.02 3k2eB1 TRP 25 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 3k2eB1 TRP 25 HE3 0.03 -0.05 -0.07 -0.04 7.59 7.45 3k2eB1 TRP 25 HZ2 0.02 0.05 -0.03 -0.04 7.44 7.43 3k2eB1 TRP 25 HZ3 0.03 0.13 -0.07 -0.04 7.13 7.18 3k2eB1 TRP 25 HH2 0.02 0.10 -0.04 -0.04 7.19 7.23 3k2eB1 GLY 26 H 0.16 0.42 -0.17 -0.55 8.43 8.30 3k2eB1 GLY 26 HA2 -0.18 0.03 0.29 -0.51 4.01 3.64 3k2eB1 GLY 26 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 3k2eB1 ILE 27 H -0.01 0.40 -0.41 -0.55 8.25 7.68 3k2eB1 ILE 27 HA -0.05 0.02 0.37 -0.75 4.18 3.77 3k2eB1 ILE 27 HB 0.03 0.05 -0.00 -0.04 1.89 1.92 3k2eB1 ILE 27 HG12 0.00 -0.01 -0.23 -0.04 1.49 1.21 3k2eB1 ILE 27 HG13 0.02 0.17 -0.08 -0.04 1.21 1.28 3k2eB1 ILE 27 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 3k2eB1 ILE 27 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.67 3k2eB1 ALA 28 H -0.08 0.45 -0.16 -0.55 8.40 8.06 3k2eB1 ALA 28 HA -0.02 0.03 0.30 -0.75 4.34 3.90 3k2eB1 ALA 28 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 3k2eB1 LYS 29 H -0.58 0.62 -0.11 -0.55 8.42 7.80 3k2eB1 LYS 29 HA -0.39 0.08 0.44 -0.75 4.32 3.71 3k2eB1 LYS 29 HB2 -1.15 -0.01 0.06 -0.04 1.87 0.72 3k2eB1 LYS 29 HB3 -0.48 0.04 0.07 -0.04 1.79 1.38 3k2eB1 LYS 29 HG2 -0.18 -0.01 -0.17 -0.04 1.46 1.07 3k2eB1 LYS 29 HG3 -0.24 0.06 0.02 -0.04 1.46 1.25 3k2eB1 LYS 29 HD2 -0.11 -0.00 -0.04 -0.04 1.69 1.50 3k2eB1 LYS 29 HD3 -0.15 -0.07 -0.05 -0.04 1.68 1.37 3k2eB1 LYS 29 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3k2eB1 LYS 29 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 3k2eB1 ALA 30 H -0.18 0.38 -0.35 -0.55 8.40 7.71 3k2eB1 ALA 30 HA -0.09 0.01 0.23 -0.75 4.34 3.73 3k2eB1 ALA 30 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3k2eB1 VAL 31 H -0.09 0.55 -0.11 -0.55 8.24 8.04 3k2eB1 VAL 31 HA -0.10 0.04 0.38 -0.75 4.13 3.69 3k2eB1 VAL 31 HB -0.15 0.00 -0.09 -0.04 2.12 1.84 3k2eB1 VAL 31 HG13 -0.23 0.01 -0.16 -0.04 0.97 0.56 3k2eB1 VAL 31 HG23 0.06 0.04 -0.10 -0.04 0.95 0.91 3k2eB1 CYS 32 H -0.07 0.65 -0.09 -0.55 8.50 8.45 3k2eB1 CYS 32 HA -0.00 0.13 0.50 -0.75 4.58 4.46 3k2eB1 CYS 32 HB2 -0.09 0.00 0.17 -0.04 2.97 3.01 3k2eB1 CYS 32 HB3 -0.03 0.14 0.09 -0.04 2.97 3.14 3k2eB1 ALA 33 H -0.08 0.61 -0.13 -0.55 8.40 8.25 3k2eB1 ALA 33 HA -0.03 0.12 0.47 -0.75 4.34 4.14 3k2eB1 ALA 33 HB3 -0.05 -0.03 0.14 -0.04 1.41 1.43 3k2eB1 GLN 34 H -0.05 0.30 -0.72 -0.55 8.47 7.45 3k2eB1 GLN 34 HA -0.03 0.17 0.65 -0.75 4.36 4.40 3k2eB1 GLN 34 HB2 -0.06 0.16 0.06 -0.04 2.15 2.27 3k2eB1 GLN 34 HB3 -0.04 -0.34 0.06 -0.04 2.02 1.66 3k2eB1 GLN 34 HG2 -0.04 0.06 -0.23 -0.04 2.40 2.15 3k2eB1 GLN 34 HG3 -0.04 0.00 -0.08 -0.04 2.39 2.23 3k2eB1 GLN 34 HE21 -0.02 0.02 -0.12 -0.04 6.97 6.82 3k2eB1 GLN 34 HE22 -0.02 0.03 -0.14 -0.04 7.69 7.51 3k2eB1 GLY 35 H -0.02 0.55 -0.25 -0.55 8.43 8.17 3k2eB1 GLY 35 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 3k2eB1 GLY 35 HA3 -0.02 -0.01 0.47 -0.51 4.01 3.94 3k2eB1 ALA 36 H -0.01 0.37 -0.12 -0.55 8.40 8.10 3k2eB1 ALA 36 HA 0.03 0.25 0.53 -0.75 4.34 4.40 3k2eB1 ALA 36 HB3 0.14 -0.06 -0.21 -0.04 1.41 1.25 3k2eB1 GLU 37 H -0.05 0.66 0.33 -0.55 8.60 8.99 3k2eB1 GLU 37 HA 0.00 0.12 0.83 -0.75 4.29 4.49 3k2eB1 GLU 37 HB2 -0.15 0.03 0.08 -0.04 2.09 2.02 3k2eB1 GLU 37 HB3 -0.42 -0.04 0.16 -0.04 1.99 1.65 3k2eB1 GLU 37 HG2 -0.04 -0.04 -0.21 -0.04 2.34 2.00 3k2eB1 GLU 37 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 3k2eB1 VAL 38 H 0.11 0.21 0.09 -0.55 8.24 8.10 3k2eB1 VAL 38 HA 0.14 0.36 0.89 -0.75 4.13 4.77 3k2eB1 VAL 38 HB 0.11 0.02 -0.02 -0.04 2.12 2.18 3k2eB1 VAL 38 HG13 0.13 -0.04 -0.27 -0.04 0.97 0.74 3k2eB1 VAL 38 HG23 0.22 0.00 -0.31 -0.04 0.95 0.81 3k2eB1 ALA 39 H 0.32 0.60 0.43 -0.55 8.40 9.20 3k2eB1 ALA 39 HA 0.11 0.33 0.87 -0.75 4.34 4.90 3k2eB1 ALA 39 HB3 -0.18 -0.02 -0.01 -0.04 1.41 1.16 3k2eB1 LEU 40 H 0.07 0.49 0.28 -0.55 8.37 8.67 3k2eB1 LEU 40 HA 0.07 0.20 1.01 -0.75 4.35 4.88 3k2eB1 LEU 40 HB2 0.12 -0.02 0.10 -0.04 1.64 1.79 3k2eB1 LEU 40 HB3 0.12 0.04 0.09 -0.04 1.64 1.85 3k2eB1 LEU 40 HG 0.12 0.04 -0.16 -0.04 1.64 1.59 3k2eB1 LEU 40 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.96 3k2eB1 LEU 40 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 3k2eB1 THR 41 H 0.03 0.33 0.30 -0.55 8.28 8.40 3k2eB1 THR 41 HA -0.07 0.35 1.03 -0.75 4.39 4.95 3k2eB1 THR 41 HB -0.11 0.04 0.06 -0.04 4.32 4.26 3k2eB1 THR 41 HG23 -0.12 0.02 -0.14 -0.04 1.22 0.94 3k2eB1 TYR 42 H -0.35 0.52 0.24 -0.55 8.29 8.15 3k2eB1 TYR 42 HA 0.01 0.13 0.49 -0.75 4.56 4.44 3k2eB1 TYR 42 HB2 0.06 -0.07 -0.05 -0.04 3.06 2.97 3k2eB1 TYR 42 HB3 0.03 0.13 -0.04 -0.04 2.98 3.05 3k2eB1 TYR 42 HD2 0.03 0.04 -0.37 -0.04 7.15 6.81 3k2eB1 TYR 42 HE2 -0.00 -0.01 -0.53 -0.04 6.85 6.27 3k2eB1 LEU 43 H 0.15 0.16 0.10 -0.55 8.37 8.25 3k2eB1 LEU 43 HA -0.03 0.29 0.12 -0.75 4.35 3.98 3k2eB1 LEU 43 HB2 -0.08 0.03 0.12 -0.04 1.64 1.68 3k2eB1 LEU 43 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 3k2eB1 LEU 43 HG 0.04 -0.01 -0.22 -0.04 1.64 1.41 3k2eB1 LEU 43 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 3k2eB1 LEU 43 HD23 -0.27 0.00 -0.01 -0.04 0.89 0.57 3k2eB1 SER 44 H 0.37 0.24 -0.01 -0.55 8.46 8.52 3k2eB1 SER 44 HA 0.08 0.19 0.47 -0.75 4.49 4.48 3k2eB1 SER 44 HB2 0.10 0.01 0.14 -0.04 3.95 4.15 3k2eB1 SER 44 HB3 0.12 0.16 -0.20 -0.04 3.93 3.98 3k2eB1 GLU 45 H 0.13 0.24 0.13 -0.55 8.60 8.55 3k2eB1 GLU 45 HA 0.16 0.11 0.33 -0.75 4.29 4.13 3k2eB1 GLU 45 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 3k2eB1 GLU 45 HB3 0.01 0.08 0.04 -0.04 1.99 2.09 3k2eB1 GLU 45 HG2 0.08 -0.04 0.10 -0.04 2.34 2.44 3k2eB1 GLU 45 HG3 0.04 0.09 0.04 -0.04 2.34 2.47 3k2eB1 THR 46 H -0.03 0.07 -0.20 -0.55 8.28 7.57 3k2eB1 THR 46 HA -0.22 0.13 0.39 -0.75 4.39 3.94 3k2eB1 THR 46 HB -0.55 -0.05 -0.05 -0.04 4.32 3.64 3k2eB1 THR 46 HG23 -0.70 0.02 -0.05 -0.04 1.22 0.45 3k2eB1 PHE 47 H 0.10 0.36 -0.37 -0.55 8.34 7.87 3k2eB1 PHE 47 HA -0.01 0.20 0.81 -0.75 4.62 4.87 3k2eB1 PHE 47 HB2 0.08 -0.10 0.10 -0.04 3.15 3.18 3k2eB1 PHE 47 HB3 0.02 0.03 0.19 -0.04 3.06 3.27 3k2eB1 PHE 47 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.22 3k2eB1 PHE 47 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 3k2eB1 PHE 47 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 3k2eB1 LYS 48 H -0.06 0.51 -0.20 -0.55 8.42 8.11 3k2eB1 LYS 48 HA -0.49 0.02 0.32 -0.75 4.32 3.42 3k2eB1 LYS 48 HB2 -0.42 -0.05 0.08 -0.04 1.87 1.44 3k2eB1 LYS 48 HB3 -0.23 0.09 0.09 -0.04 1.79 1.70 3k2eB1 LYS 48 HG2 -0.40 -0.01 -0.12 -0.04 1.46 0.90 3k2eB1 LYS 48 HG3 -1.41 -0.02 -0.06 -0.04 1.46 -0.06 3k2eB1 LYS 48 HD2 -0.21 -0.04 -0.06 -0.04 1.69 1.34 3k2eB1 LYS 48 HD3 -0.17 0.02 -0.04 -0.04 1.68 1.45 3k2eB1 LYS 48 HE2 -0.16 0.01 -0.09 -0.04 2.99 2.71 3k2eB1 LYS 48 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.90 3k2eB1 LYS 49 H -0.10 0.19 -0.15 -0.55 8.42 7.81 3k2eB1 LYS 49 HA -0.08 0.08 0.36 -0.75 4.32 3.93 3k2eB1 ARG 50 H 0.00 0.15 -0.47 -0.55 8.46 7.59 3k2eB1 ARG 50 HA -0.02 0.10 0.51 -0.75 4.34 4.18 3k2eB1 VAL 51 H -0.02 0.24 -0.04 -0.55 8.24 7.86 3k2eB1 VAL 51 HA 0.02 0.09 0.69 -0.75 4.13 4.18 3k2eB1 VAL 51 HB 0.08 -0.01 0.12 -0.04 2.12 2.27 3k2eB1 VAL 51 HG13 -0.09 0.03 -0.04 -0.04 0.97 0.83 3k2eB1 VAL 51 HG23 0.12 0.00 -0.05 -0.04 0.95 0.97 3k2eB1 ASP 52 H -0.07 0.45 -0.12 -0.55 8.40 8.12 3k2eB1 ASP 52 HA -0.02 0.00 0.25 -0.75 4.63 4.10 3k2eB1 ASP 52 HB2 -0.05 0.15 0.11 -0.04 2.71 2.88 3k2eB1 ASP 52 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.54 3k2eB1 PRO 53 HA 0.01 0.08 0.53 -0.51 4.44 4.56 3k2eB1 PRO 53 HB2 -0.03 0.01 -0.09 -0.04 2.28 2.12 3k2eB1 PRO 53 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 3k2eB1 PRO 53 HG2 -0.05 0.05 -0.03 -0.04 2.03 1.96 3k2eB1 PRO 53 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 3k2eB1 PRO 53 HD2 -0.03 0.12 -0.29 -0.04 3.68 3.44 3k2eB1 PRO 53 HD3 -0.03 0.12 0.09 -0.04 3.65 3.78 3k2eB1 LEU 54 H -0.00 0.29 -0.31 -0.55 8.37 7.80 3k2eB1 LEU 54 HA 0.04 0.05 0.57 -0.75 4.35 4.25 3k2eB1 LEU 54 HB2 0.09 0.17 0.11 -0.04 1.64 1.97 3k2eB1 LEU 54 HB3 0.22 -0.06 -0.05 -0.04 1.64 1.70 3k2eB1 LEU 54 HG -0.12 0.16 0.02 -0.04 1.64 1.65 3k2eB1 LEU 54 HD13 -0.09 -0.03 -0.25 -0.04 0.93 0.52 3k2eB1 LEU 54 HD23 -0.73 -0.03 -0.09 -0.04 0.89 -0.01 3k2eB1 ALA 55 H 0.10 0.64 -0.06 -0.55 8.40 8.53 3k2eB1 ALA 55 HA 0.15 -0.03 0.32 -0.75 4.34 4.03 3k2eB1 ALA 55 HB3 0.08 0.05 -0.03 -0.04 1.41 1.47 3k2eB1 GLU 56 H 0.07 0.50 -0.12 -0.55 8.60 8.50 3k2eB1 GLU 56 HA 0.06 0.10 0.34 -0.75 4.29 4.03 3k2eB1 SER 57 H 0.12 0.43 -0.25 -0.55 8.46 8.22 3k2eB1 SER 57 HA 0.10 0.04 0.34 -0.75 4.49 4.21 3k2eB1 SER 57 HB2 0.19 -0.05 0.08 -0.04 3.95 4.13 3k2eB1 SER 57 HB3 0.12 -0.02 0.13 -0.04 3.93 4.11 3k2eB1 LEU 58 H 0.18 0.34 -0.39 -0.55 8.37 7.95 3k2eB1 LEU 58 HA 0.03 0.08 0.64 -0.75 4.35 4.35 3k2eB1 LEU 58 HB2 0.11 0.05 0.10 -0.04 1.64 1.86 3k2eB1 LEU 58 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 3k2eB1 LEU 58 HG 0.18 0.06 -0.04 -0.04 1.64 1.80 3k2eB1 LEU 58 HD13 0.10 -0.05 -0.17 -0.04 0.93 0.77 3k2eB1 LEU 58 HD23 -0.48 0.00 -0.14 -0.04 0.89 0.23 3k2eB1 GLY 59 H 0.08 0.36 -0.28 -0.55 8.43 8.03 3k2eB1 GLY 59 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 3k2eB1 GLY 59 HA3 0.04 0.10 0.62 -0.51 4.01 4.26 3k2eB1 VAL 60 H 0.08 0.37 -0.07 -0.55 8.24 8.07 3k2eB1 VAL 60 HA 0.09 0.09 0.51 -0.75 4.13 4.07 3k2eB1 VAL 60 HB 0.10 -0.09 0.09 -0.04 2.12 2.18 3k2eB1 VAL 60 HG13 0.11 0.02 -0.16 -0.04 0.97 0.90 3k2eB1 VAL 60 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.92 3k2eB1 LYS 61 H 0.11 0.17 0.24 -0.55 8.42 8.38 3k2eB1 LYS 61 HA 0.06 0.15 0.76 -0.75 4.32 4.54 3k2eB1 LEU 62 H 0.10 0.18 0.08 -0.55 8.37 8.18 3k2eB1 LEU 62 HA 0.01 0.19 0.95 -0.75 4.35 4.75 3k2eB1 LEU 62 HB2 0.02 0.05 -0.10 -0.04 1.64 1.58 3k2eB1 LEU 62 HB3 0.04 0.02 0.15 -0.04 1.64 1.81 3k2eB1 LEU 62 HG -0.24 -0.09 -0.24 -0.04 1.64 1.03 3k2eB1 LEU 62 HD13 -0.13 0.01 -0.03 -0.04 0.93 0.75 3k2eB1 LEU 62 HD23 -0.68 0.01 -0.11 -0.04 0.89 0.08 3k2eB1 THR 63 H 0.04 0.28 0.14 -0.55 8.28 8.20 3k2eB1 THR 63 HA 0.08 0.33 0.95 -0.75 4.39 4.99 3k2eB1 THR 63 HB 0.30 -0.02 -0.02 -0.04 4.32 4.54 3k2eB1 THR 63 HG23 0.08 -0.02 -0.25 -0.04 1.22 0.99 3k2eB1 VAL 64 H 0.02 0.49 0.27 -0.55 8.24 8.47 3k2eB1 VAL 64 HA -0.08 0.21 0.94 -0.75 4.13 4.44 3k2eB1 VAL 64 HB -0.20 -0.06 -0.07 -0.04 2.12 1.76 3k2eB1 VAL 64 HG13 -0.18 0.06 0.00 -0.04 0.97 0.81 3k2eB1 VAL 64 HG23 -0.18 0.03 -0.36 -0.04 0.95 0.39 3k2eB1 PRO 65 HA -1.01 0.20 0.57 -0.51 4.44 3.69 3k2eB1 PRO 65 HB2 -0.20 0.01 -0.07 -0.04 2.28 1.98 3k2eB1 PRO 65 HB3 -0.33 -0.11 -0.01 -0.04 2.02 1.53 3k2eB1 PRO 65 HG2 -0.14 0.04 0.07 -0.04 2.03 1.96 3k2eB1 PRO 65 HG3 -0.08 0.02 0.05 -0.04 2.03 1.98 3k2eB1 PRO 65 HD2 -0.16 0.15 0.22 -0.04 3.68 3.86 3k2eB1 PRO 65 HD3 -0.11 0.15 0.13 -0.04 3.65 3.77 3k2eB1 CYS 66 H -0.25 0.65 0.20 -0.55 8.50 8.54 3k2eB1 CYS 66 HA -0.11 0.02 0.39 -0.75 4.58 4.13 3k2eB1 CYS 66 HB2 -0.17 0.21 -0.29 -0.04 2.97 2.68 3k2eB1 CYS 66 HB3 -0.12 -0.10 -0.07 -0.04 2.97 2.64 3k2eB1 ASP 67 H -0.05 0.18 0.05 -0.55 8.40 8.03 3k2eB1 ASP 67 HA -0.05 0.11 0.83 -0.75 4.63 4.76 3k2eB1 ASP 67 HB2 -0.04 0.17 0.10 -0.04 2.71 2.90 3k2eB1 ASP 67 HB3 -0.04 -0.03 0.22 -0.04 2.70 2.81 3k2eB1 VAL 68 H -0.03 0.22 0.00 -0.55 8.24 7.88 3k2eB1 VAL 68 HA 0.05 0.14 0.27 -0.75 4.13 3.84 3k2eB1 VAL 68 HB 0.12 0.07 0.05 -0.04 2.12 2.31 3k2eB1 VAL 68 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 3k2eB1 VAL 68 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3k2eB1 SER 69 H -0.11 0.01 -0.39 -0.55 8.46 7.43 3k2eB1 SER 69 HA -0.41 0.18 0.58 -0.75 4.49 4.08 3k2eB1 SER 69 HB2 -0.44 0.02 0.08 -0.04 3.95 3.57 3k2eB1 SER 69 HB3 -0.29 -0.03 0.01 -0.04 3.93 3.58 3k2eB1 ASP 70 H -0.03 0.48 -0.37 -0.55 8.40 7.93 3k2eB1 ASP 70 HA -0.01 0.17 0.89 -0.75 4.63 4.92 3k2eB1 ASP 70 HB2 -0.03 0.02 -0.06 -0.04 2.71 2.60 3k2eB1 ASP 70 HB3 -0.02 0.06 0.21 -0.04 2.70 2.90 3k2eB1 ALA 71 H -0.06 0.24 0.11 -0.55 8.40 8.15 3k2eB1 ALA 71 HA -0.21 0.13 0.26 -0.75 4.34 3.76 3k2eB1 ALA 71 HB3 -0.22 0.04 0.07 -0.04 1.41 1.26 3k2eB1 GLU 72 H 0.00 0.08 -0.12 -0.55 8.60 8.02 3k2eB1 GLU 72 HA 0.06 0.13 0.43 -0.75 4.29 4.16 3k2eB1 GLU 72 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3k2eB1 GLU 72 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3k2eB1 GLU 72 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.22 3k2eB1 GLU 72 HG3 0.03 0.04 0.06 -0.04 2.34 2.42 3k2eB1 SER 73 H 0.01 0.09 -0.29 -0.55 8.46 7.72 3k2eB1 SER 73 HA -0.01 0.07 0.41 -0.75 4.49 4.21 3k2eB1 SER 73 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 3k2eB1 SER 73 HB3 -0.01 0.32 0.23 -0.04 3.93 4.43 3k2eB1 VAL 74 H 0.08 0.49 -0.11 -0.55 8.24 8.16 3k2eB1 VAL 74 HA 0.07 0.02 0.37 -0.75 4.13 3.83 3k2eB1 VAL 74 HB 0.36 0.08 0.09 -0.04 2.12 2.61 3k2eB1 VAL 74 HG13 0.41 0.01 -0.17 -0.04 0.97 1.17 3k2eB1 VAL 74 HG23 0.16 0.03 -0.06 -0.04 0.95 1.04 3k2eB1 ASP 75 H 0.19 0.60 -0.09 -0.55 8.40 8.55 3k2eB1 ASP 75 HA 0.18 0.08 0.34 -0.75 4.63 4.47 3k2eB1 ASP 75 HB2 0.09 0.02 0.15 -0.04 2.71 2.93 3k2eB1 ASP 75 HB3 0.08 0.00 -0.01 -0.04 2.70 2.74 3k2eB1 ASN 76 H 0.04 0.52 -0.17 -0.55 8.53 8.37 3k2eB1 ASN 76 HA 0.00 0.00 0.42 -0.75 4.76 4.43 3k2eB1 ASN 76 HB2 -0.02 0.00 0.17 -0.04 2.88 2.99 3k2eB1 ASN 76 HB3 -0.03 0.00 0.05 -0.04 2.79 2.77 3k2eB1 ASN 76 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.90 3k2eB1 ASN 76 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.57 3k2eB1 MET 77 H -0.05 0.53 -0.16 -0.55 8.47 8.25 3k2eB1 MET 77 HA -0.18 0.01 0.45 -0.75 4.52 4.05 3k2eB1 MET 77 HB2 -0.17 0.13 0.14 -0.04 2.15 2.21 3k2eB1 MET 77 HB3 -0.26 0.11 0.15 -0.04 2.03 1.98 3k2eB1 MET 77 HG2 -0.28 -0.05 -0.05 -0.04 2.63 2.21 3k2eB1 MET 77 HG3 -0.26 -0.06 -0.14 -0.04 2.56 2.06 3k2eB1 MET 77 HE3 -0.53 -0.01 -0.11 -0.04 2.10 1.41 3k2eB1 PHE 78 H -0.01 0.54 -0.12 -0.55 8.34 8.20 3k2eB1 PHE 78 HA -0.07 0.03 0.44 -0.75 4.62 4.26 3k2eB1 PHE 78 HB2 -0.04 0.05 0.08 -0.04 3.15 3.20 3k2eB1 PHE 78 HB3 -0.05 0.08 -0.05 -0.04 3.06 3.01 3k2eB1 PHE 78 HD2 -0.03 0.05 -0.09 -0.04 7.28 7.17 3k2eB1 PHE 78 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.21 3k2eB1 PHE 78 HZ -0.02 -0.04 -0.10 -0.04 7.32 7.13 3k2eB1 LYS 79 H 0.04 0.43 -0.18 -0.55 8.42 8.16 3k2eB1 LYS 79 HA 0.02 0.06 0.45 -0.75 4.32 4.10 3k2eB1 VAL 80 H -0.08 0.57 -0.11 -0.55 8.24 8.07 3k2eB1 VAL 80 HA -0.10 -0.00 0.43 -0.75 4.13 3.70 3k2eB1 VAL 80 HB -0.18 0.16 0.17 -0.04 2.12 2.23 3k2eB1 VAL 80 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.62 3k2eB1 VAL 80 HG23 -0.09 0.03 0.06 -0.04 0.95 0.91 3k2eB1 LEU 81 H -0.20 0.47 -0.19 -0.55 8.37 7.90 3k2eB1 LEU 81 HA -0.59 -0.00 0.27 -0.75 4.35 3.28 3k2eB1 LEU 81 HB2 -0.08 0.11 0.06 -0.04 1.64 1.69 3k2eB1 LEU 81 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.37 3k2eB1 LEU 81 HG -0.38 0.21 -0.00 -0.04 1.64 1.43 3k2eB1 LEU 81 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 3k2eB1 LEU 81 HD23 -0.81 -0.02 -0.12 -0.04 0.89 -0.11 3k2eB1 ALA 82 H -0.02 0.56 -0.22 -0.55 8.40 8.18 3k2eB1 ALA 82 HA 0.07 0.00 0.42 -0.75 4.34 4.08 3k2eB1 ALA 82 HB3 0.03 0.02 0.07 -0.04 1.41 1.50 3k2eB1 GLU 83 H -0.04 0.57 -0.09 -0.55 8.60 8.50 3k2eB1 GLU 83 HA 0.00 0.03 0.46 -0.75 4.29 4.02 3k2eB1 GLU 83 HB2 -0.06 0.07 0.17 -0.04 2.09 2.23 3k2eB1 GLU 83 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 3k2eB1 GLU 83 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 3k2eB1 GLU 83 HG3 -0.02 0.11 0.07 -0.04 2.34 2.47 3k2eB1 GLU 84 H -0.15 0.59 -0.07 -0.55 8.60 8.43 3k2eB1 GLU 84 HA -0.02 0.04 0.52 -0.75 4.29 4.07 3k2eB1 GLU 84 HB2 -0.61 0.02 0.07 -0.04 2.09 1.52 3k2eB1 GLU 84 HB3 -0.21 -0.05 0.00 -0.04 1.99 1.70 3k2eB1 GLU 84 HG2 -0.19 0.12 0.04 -0.04 2.34 2.27 3k2eB1 GLU 84 HG3 -0.26 -0.09 -0.04 -0.04 2.34 1.91 3k2eB1 TRP 85 H 0.07 0.52 -0.03 -0.55 7.97 7.98 3k2eB1 TRP 85 HA -0.00 0.16 0.92 -0.75 4.62 4.95 3k2eB1 TRP 85 HB2 -0.01 0.15 0.13 -0.04 3.23 3.46 3k2eB1 TRP 85 HB3 -0.01 0.03 0.09 -0.04 3.23 3.31 3k2eB1 TRP 85 HD1 -0.01 0.17 -0.29 -0.04 7.22 7.06 3k2eB1 TRP 85 HE1 -0.01 -0.04 -0.11 -0.04 10.20 10.00 3k2eB1 TRP 85 HE3 -0.05 0.16 -0.03 -0.04 7.59 7.63 3k2eB1 TRP 85 HZ2 -0.03 -0.01 -0.33 -0.04 7.44 7.02 3k2eB1 TRP 85 HZ3 -0.15 -0.10 -0.26 -0.04 7.13 6.58 3k2eB1 TRP 85 HH2 -0.11 -0.03 -0.12 -0.04 7.19 6.88 3k2eB1 GLY 86 H 0.15 0.33 0.17 -0.55 8.43 8.53 3k2eB1 GLY 86 HA2 0.08 0.05 0.46 -0.51 4.01 4.08 3k2eB1 GLY 86 HA3 0.09 0.05 0.49 -0.51 4.01 4.13 3k2eB1 SER 87 H 0.20 0.29 -0.50 -0.55 8.46 7.90 3k2eB1 SER 87 HA 0.08 0.18 0.59 -0.75 4.49 4.59 3k2eB1 SER 87 HB2 0.03 -0.02 0.23 -0.04 3.95 4.14 3k2eB1 SER 87 HB3 0.04 0.06 -0.05 -0.04 3.93 3.94 3k2eB1 LEU 88 H 0.06 0.56 0.25 -0.55 8.37 8.70 3k2eB1 LEU 88 HA 0.10 0.10 0.88 -0.75 4.35 4.68 3k2eB1 LEU 88 HB2 0.21 -0.03 -0.33 -0.04 1.64 1.45 3k2eB1 LEU 88 HB3 0.11 0.05 -0.16 -0.04 1.64 1.60 3k2eB1 LEU 88 HG 0.08 0.01 -0.11 -0.04 1.64 1.58 3k2eB1 LEU 88 HD13 0.26 -0.02 0.00 -0.04 0.93 1.14 3k2eB1 LEU 88 HD23 0.27 -0.02 -0.10 -0.04 0.89 1.01 3k2eB1 ASP 89 H -0.08 0.67 0.44 -0.55 8.40 8.88 3k2eB1 ASP 89 HA 0.05 0.29 1.07 -0.75 4.63 5.29 3k2eB1 ASP 89 HB2 0.14 -0.01 0.17 -0.04 2.71 2.97 3k2eB1 ASP 89 HB3 0.12 0.04 0.11 -0.04 2.70 2.94 3k2eB1 PHE 90 H -0.15 0.24 0.38 -0.55 8.34 8.27 3k2eB1 PHE 90 HA 0.05 0.28 0.78 -0.75 4.62 4.97 3k2eB1 PHE 90 HB2 0.03 0.03 0.14 -0.04 3.15 3.32 3k2eB1 PHE 90 HB3 0.01 0.19 -0.12 -0.04 3.06 3.10 3k2eB1 PHE 90 HD2 0.01 0.00 -0.37 -0.04 7.28 6.88 3k2eB1 PHE 90 HE2 -0.01 0.01 -0.41 -0.04 7.38 6.93 3k2eB1 PHE 90 HZ -0.01 -0.01 -0.29 -0.04 7.32 6.98 3k2eB1 VAL 91 H 0.26 0.61 0.44 -0.55 8.24 8.99 3k2eB1 VAL 91 HA 0.13 0.19 0.84 -0.75 4.13 4.54 3k2eB1 VAL 91 HB 0.16 -0.03 0.11 -0.04 2.12 2.32 3k2eB1 VAL 91 HG13 0.23 -0.03 -0.20 -0.04 0.97 0.93 3k2eB1 VAL 91 HG23 0.18 0.01 -0.17 -0.04 0.95 0.93 3k2eB1 VAL 92 H 0.20 0.65 0.37 -0.55 8.24 8.92 3k2eB1 VAL 92 HA 0.22 0.32 1.05 -0.75 4.13 4.96 3k2eB1 VAL 92 HB 0.18 -0.12 0.17 -0.04 2.12 2.30 3k2eB1 VAL 92 HG13 0.11 -0.02 -0.24 -0.04 0.97 0.77 3k2eB1 VAL 92 HG23 0.25 0.02 -0.22 -0.04 0.95 0.96 3k2eB1 HIS 93 H 0.27 0.86 0.35 -0.55 8.41 9.34 3k2eB1 HIS 93 HA 0.13 0.04 0.84 -0.75 4.63 4.88 3k2eB1 HIS 93 HB2 0.38 0.03 -0.01 -0.04 3.26 3.62 3k2eB1 HIS 93 HB3 0.12 0.08 0.28 -0.04 3.20 3.65 3k2eB1 HIS 93 HD2 0.21 0.00 -0.12 -0.04 6.97 7.02 3k2eB1 HIS 93 HE1 0.04 0.23 0.05 -0.04 7.75 8.02 3k2eB1 ALA 94 H -0.09 0.57 0.10 -0.55 8.40 8.43 3k2eB1 ALA 94 HA -0.05 0.13 0.90 -0.75 4.34 4.56 3k2eB1 ALA 94 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 3k2eB1 VAL 95 H -0.35 0.38 0.02 -0.55 8.24 7.74 3k2eB1 VAL 95 HA -0.08 0.10 0.85 -0.75 4.13 4.25 3k2eB1 VAL 95 HB -0.08 -0.02 -0.03 -0.04 2.12 1.95 3k2eB1 VAL 95 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.51 3k2eB1 VAL 95 HG23 -0.42 0.02 -0.08 -0.04 0.95 0.43 3k2eB1 ALA 96 H -0.00 0.30 0.19 -0.55 8.40 8.33 3k2eB1 ALA 96 HA 0.05 0.17 0.57 -0.75 4.34 4.38 3k2eB1 ALA 96 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 3k2eB1 PHE 97 H 0.11 0.36 0.15 -0.55 8.34 8.40 3k2eB1 PHE 97 HA -0.04 0.13 0.58 -0.75 4.62 4.53 3k2eB1 PHE 97 HB2 -0.05 0.08 -0.10 -0.04 3.15 3.05 3k2eB1 PHE 97 HB3 -0.04 -0.01 -0.01 -0.04 3.06 2.96 3k2eB1 PHE 97 HD2 -0.04 0.02 -0.20 -0.04 7.28 7.02 3k2eB1 PHE 97 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.20 3k2eB1 PHE 97 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 3k2eB1 SER 98 H -0.87 0.34 0.15 -0.55 8.46 7.53 3k2eB1 SER 98 HA -0.23 0.07 0.29 -0.75 4.49 3.87 3k2eB1 SER 98 HB2 -0.17 0.12 -0.14 -0.04 3.95 3.72 3k2eB1 SER 98 HB3 -0.22 0.04 -0.12 -0.04 3.93 3.59 3k2eB1 ASP 99 H -0.13 0.13 0.11 -0.55 8.40 7.97 3k2eB1 ASP 99 HA -0.21 0.12 0.52 -0.75 4.63 4.30 3k2eB1 ASP 99 HB2 0.01 0.06 0.16 -0.04 2.71 2.89 3k2eB1 ASP 99 HB3 -0.03 -0.06 0.18 -0.04 2.70 2.74 3k2eB1 LYS 100 H -0.13 0.20 0.26 -0.55 8.42 8.19 3k2eB1 LYS 100 HA -0.10 0.13 0.24 -0.75 4.32 3.83 3k2eB1 LYS 100 HB2 -0.06 0.06 0.09 -0.04 1.87 1.92 3k2eB1 LYS 100 HB3 -0.11 0.06 0.16 -0.04 1.79 1.87 3k2eB1 LYS 100 HG2 -0.05 -0.10 0.14 -0.04 1.46 1.42 3k2eB1 LYS 100 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.30 3k2eB1 LYS 100 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.65 3k2eB1 LYS 100 HD3 -0.05 0.02 0.05 -0.04 1.68 1.66 3k2eB1 LYS 100 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 3k2eB1 LYS 100 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3k2eB1 ASN 101 H -0.04 0.03 -0.11 -0.55 8.53 7.87 3k2eB1 ASN 101 HA -0.03 0.19 0.58 -0.75 4.76 4.75 3k2eB1 ASN 101 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.83 3k2eB1 ASN 101 HB3 -0.01 0.09 0.01 -0.04 2.79 2.84 3k2eB1 ASN 101 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.01 3k2eB1 ASN 101 HD22 -0.02 0.05 0.00 -0.04 7.74 7.72 3k2eB1 GLU 102 H -0.02 0.03 -0.20 -0.55 8.60 7.86 3k2eB1 GLU 102 HA 0.00 0.12 0.42 -0.75 4.29 4.08 3k2eB1 GLU 102 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 3k2eB1 GLU 102 HB3 0.00 0.02 -0.02 -0.04 1.99 1.96 3k2eB1 GLU 102 HG2 -0.00 0.12 -0.02 -0.04 2.34 2.40 3k2eB1 GLU 102 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.25 3k2eB1 LEU 103 H -0.02 0.35 -0.30 -0.55 8.37 7.85 3k2eB1 LEU 103 HA 0.06 -0.08 0.31 -0.75 4.35 3.88 3k2eB1 LEU 103 HB2 -0.02 0.17 0.05 -0.04 1.64 1.80 3k2eB1 LEU 103 HB3 0.05 0.22 -0.01 -0.04 1.64 1.86 3k2eB1 LEU 103 HG -0.07 0.08 -0.13 -0.04 1.64 1.48 3k2eB1 LEU 103 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 3k2eB1 LEU 103 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 3k2eB1 LYS 104 H -0.01 0.20 -0.36 -0.55 8.42 7.70 3k2eB1 LYS 104 HA -0.24 0.04 0.54 -0.75 4.32 3.90 3k2eB1 LYS 104 HB2 -0.05 0.11 0.12 -0.04 1.87 2.01 3k2eB1 LYS 104 HB3 -0.12 -0.04 0.13 -0.04 1.79 1.72 3k2eB1 LYS 104 HG2 -0.11 -0.05 0.05 -0.04 1.46 1.32 3k2eB1 LYS 104 HG3 -0.05 0.23 0.18 -0.04 1.46 1.77 3k2eB1 LYS 104 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.59 3k2eB1 LYS 104 HD3 -0.05 -0.05 -0.00 -0.04 1.68 1.54 3k2eB1 LYS 104 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.96 3k2eB1 LYS 104 HE3 -0.05 0.03 0.03 -0.04 2.99 2.95 3k2eB1 GLY 105 H 0.06 0.18 -0.54 -0.55 8.43 7.59 3k2eB1 GLY 105 HA2 0.07 0.12 0.65 -0.51 4.01 4.34 3k2eB1 GLY 105 HA3 0.04 -0.06 0.32 -0.51 4.01 3.80 3k2eB1 ARG 106 H 0.03 0.11 0.15 -0.55 8.46 8.20 3k2eB1 ARG 106 HA 0.04 0.16 0.74 -0.75 4.34 4.53 3k2eB1 ARG 106 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 3k2eB1 ARG 106 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 3k2eB1 ARG 106 HG2 0.03 0.09 -0.04 -0.04 1.67 1.70 3k2eB1 ARG 106 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 3k2eB1 ARG 106 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3k2eB1 ARG 106 HD3 0.01 0.07 0.01 -0.04 3.22 3.27 3k2eB1 TYR 107 H 0.14 0.20 0.18 -0.55 8.29 8.26 3k2eB1 TYR 107 HA 0.02 0.04 0.42 -0.75 4.56 4.29 3k2eB1 TYR 107 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 3k2eB1 TYR 107 HB3 0.01 0.05 0.12 -0.04 2.98 3.11 3k2eB1 TYR 107 HD2 0.02 -0.09 -0.18 -0.04 7.15 6.86 3k2eB1 TYR 107 HE2 0.07 0.01 -0.07 -0.04 6.85 6.81 3k2eB1 VAL 108 H 0.04 0.08 -0.18 -0.55 8.24 7.63 3k2eB1 VAL 108 HA -0.19 0.11 0.27 -0.75 4.13 3.57 3k2eB1 VAL 108 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 3k2eB1 VAL 108 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3k2eB1 VAL 108 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 3k2eB1 ASP 109 H -0.10 0.26 -0.62 -0.55 8.40 7.40 3k2eB1 ASP 109 HA -0.08 0.18 0.58 -0.75 4.63 4.56 3k2eB1 ASP 109 HB2 -0.03 0.07 0.10 -0.04 2.71 2.80 3k2eB1 ASP 109 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.74 3k2eB1 THR 110 H -0.30 0.50 -0.30 -0.55 8.28 7.64 3k2eB1 THR 110 HA -0.07 -0.11 0.35 -0.75 4.39 3.81 3k2eB1 THR 110 HB -0.36 0.08 0.09 -0.04 4.32 4.09 3k2eB1 THR 110 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.17 3k2eB1 SER 111 H -0.01 -0.02 0.24 -0.55 8.46 8.12 3k2eB1 SER 111 HA -0.02 0.28 0.76 -0.75 4.49 4.76 3k2eB1 SER 111 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 3k2eB1 SER 111 HB3 -0.00 0.18 0.15 -0.04 3.93 4.22 3k2eB1 LEU 112 H 0.00 0.25 0.19 -0.55 8.37 8.26 3k2eB1 LEU 112 HA 0.05 0.13 0.36 -0.75 4.35 4.14 3k2eB1 LEU 112 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 3k2eB1 LEU 112 HB3 0.02 -0.03 0.17 -0.04 1.64 1.75 3k2eB1 LEU 112 HG 0.06 -0.05 -0.27 -0.04 1.64 1.33 3k2eB1 LEU 112 HD13 0.03 0.01 0.03 -0.04 0.93 0.97 3k2eB1 LEU 112 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 3k2eB1 GLY 113 H 0.05 0.12 -0.06 -0.55 8.43 7.99 3k2eB1 GLY 113 HA2 0.06 0.13 0.38 -0.51 4.01 4.07 3k2eB1 GLY 113 HA3 0.05 0.09 0.29 -0.51 4.01 3.94 3k2eB1 ASN 114 H 0.07 0.08 -0.22 -0.55 8.53 7.92 3k2eB1 ASN 114 HA 0.11 0.04 0.53 -0.75 4.76 4.70 3k2eB1 ASN 114 HB2 0.05 -0.00 0.13 -0.04 2.88 3.02 3k2eB1 ASN 114 HB3 0.07 0.10 0.14 -0.04 2.79 3.06 3k2eB1 ASN 114 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 3k2eB1 ASN 114 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 3k2eB1 PHE 115 H 0.21 0.59 -0.08 -0.55 8.34 8.50 3k2eB1 PHE 115 HA 0.05 -0.02 0.49 -0.75 4.62 4.39 3k2eB1 PHE 115 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 3k2eB1 PHE 115 HB3 0.02 0.11 0.17 -0.04 3.06 3.31 3k2eB1 PHE 115 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.21 3k2eB1 PHE 115 HE2 0.07 0.02 -0.05 -0.04 7.38 7.37 3k2eB1 PHE 115 HZ 0.05 0.05 -0.04 -0.04 7.32 7.33 3k2eB1 LEU 116 H 0.21 0.66 -0.06 -0.55 8.37 8.63 3k2eB1 LEU 116 HA -0.02 0.07 0.41 -0.75 4.35 4.06 3k2eB1 LEU 116 HB2 0.09 0.02 0.14 -0.04 1.64 1.85 3k2eB1 LEU 116 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 3k2eB1 LEU 116 HG 0.26 0.10 0.09 -0.04 1.64 2.04 3k2eB1 LEU 116 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 3k2eB1 LEU 116 HD23 0.19 0.00 -0.02 -0.04 0.89 1.02 3k2eB1 THR 117 H 0.08 0.60 -0.01 -0.55 8.28 8.40 3k2eB1 THR 117 HA 0.09 0.04 0.50 -0.75 4.39 4.26 3k2eB1 THR 117 HB 0.15 -0.02 0.17 -0.04 4.32 4.58 3k2eB1 THR 117 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 3k2eB1 SER 118 H 0.08 0.67 -0.08 -0.55 8.46 8.59 3k2eB1 SER 118 HA 0.18 0.14 0.48 -0.75 4.49 4.53 3k2eB1 SER 118 HB2 -0.05 0.10 0.16 -0.04 3.95 4.11 3k2eB1 SER 118 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 3k2eB1 MET 119 H -0.14 0.60 -0.14 -0.55 8.47 8.24 3k2eB1 MET 119 HA -0.06 0.01 0.47 -0.75 4.52 4.19 3k2eB1 MET 119 HB2 -0.23 0.10 0.21 -0.04 2.15 2.20 3k2eB1 MET 119 HB3 -0.09 -0.05 0.00 -0.04 2.03 1.85 3k2eB1 MET 119 HG2 -0.62 0.01 0.07 -0.04 2.63 2.05 3k2eB1 MET 119 HG3 -0.87 -0.02 -0.01 -0.04 2.56 1.62 3k2eB1 MET 119 HE3 -0.06 0.03 -0.14 -0.04 2.10 1.89 3k2eB1 HIS 120 H 0.12 0.66 -0.08 -0.55 8.41 8.56 3k2eB1 HIS 120 HA 0.10 -0.02 0.48 -0.75 4.63 4.45 3k2eB1 HIS 120 HB2 -0.01 0.09 0.17 -0.04 3.26 3.47 3k2eB1 HIS 120 HB3 0.01 0.04 0.22 -0.04 3.20 3.43 3k2eB1 HIS 120 HD2 0.22 -0.10 -0.05 -0.04 6.97 7.00 3k2eB1 HIS 120 HE1 -0.04 0.08 0.08 -0.04 7.75 7.82 3k2eB1 ILE 121 H 0.09 0.61 -0.01 -0.55 8.25 8.39 3k2eB1 ILE 121 HA 0.00 0.04 0.37 -0.75 4.18 3.84 3k2eB1 ILE 121 HB 0.09 0.08 0.08 -0.04 1.89 2.10 3k2eB1 ILE 121 HG12 -0.25 -0.09 -0.06 -0.04 1.49 1.05 3k2eB1 ILE 121 HG13 -0.21 0.06 0.06 -0.04 1.21 1.08 3k2eB1 ILE 121 HG23 0.02 -0.03 -0.26 -0.04 0.93 0.62 3k2eB1 ILE 121 HD13 -0.38 -0.01 -0.06 -0.04 0.88 0.38 3k2eB1 SER 122 H 0.11 0.67 -0.05 -0.55 8.46 8.64 3k2eB1 SER 122 HA 0.13 0.18 0.50 -0.75 4.49 4.56 3k2eB1 SER 122 HB2 0.05 0.09 0.07 -0.04 3.95 4.12 3k2eB1 SER 122 HB3 0.07 -0.02 0.12 -0.04 3.93 4.05 3k2eB1 CYS 123 H 0.14 0.30 -0.17 -0.55 8.50 8.22 3k2eB1 CYS 123 HA 0.12 0.20 0.98 -0.75 4.58 5.12 3k2eB1 CYS 123 HB2 0.06 0.02 0.05 -0.04 2.97 3.07 3k2eB1 CYS 123 HB3 0.09 0.10 0.24 -0.04 2.97 3.36 3k2eB1 TYR 124 H 0.25 0.57 0.30 -0.55 8.29 8.85 3k2eB1 TYR 124 HA 0.08 0.02 0.27 -0.75 4.56 4.19 3k2eB1 TYR 124 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 3k2eB1 TYR 124 HB3 0.13 0.07 0.21 -0.04 2.98 3.35 3k2eB1 TYR 124 HD2 0.06 0.04 -0.07 -0.04 7.15 7.14 3k2eB1 TYR 124 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 3k2eB1 SER 125 H 0.26 0.49 -0.14 -0.55 8.46 8.52 3k2eB1 SER 125 HA 0.13 0.00 0.32 -0.75 4.49 4.19 3k2eB1 SER 125 HB2 0.21 -0.07 0.05 -0.04 3.95 4.10 3k2eB1 SER 125 HB3 0.18 0.04 0.08 -0.04 3.93 4.18 3k2eB1 PHE 126 H 0.09 0.33 -0.44 -0.55 8.34 7.77 3k2eB1 PHE 126 HA -0.41 0.00 0.39 -0.75 4.62 3.85 3k2eB1 PHE 126 HB2 -0.93 0.00 0.04 -0.04 3.15 2.23 3k2eB1 PHE 126 HB3 -0.23 0.15 0.06 -0.04 3.06 3.00 3k2eB1 PHE 126 HD2 -0.30 -0.03 -0.09 -0.04 7.28 6.82 3k2eB1 PHE 126 HE2 -0.00 0.03 -0.22 -0.04 7.38 7.14 3k2eB1 PHE 126 HZ -0.00 0.09 -0.27 -0.04 7.32 7.10 3k2eB1 THR 127 H -0.12 0.29 -0.12 -0.55 8.28 7.79 3k2eB1 THR 127 HA -0.31 0.08 0.46 -0.75 4.39 3.87 3k2eB1 THR 127 HB -0.36 0.09 0.17 -0.04 4.32 4.17 3k2eB1 THR 127 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 3k2eB1 TYR 128 H -0.38 0.53 -0.10 -0.55 8.29 7.78 3k2eB1 TYR 128 HA -0.23 0.04 0.30 -0.75 4.56 3.92 3k2eB1 TYR 128 HB2 -0.50 -0.01 0.03 -0.04 3.06 2.55 3k2eB1 TYR 128 HB3 -0.13 0.06 0.07 -0.04 2.98 2.95 3k2eB1 TYR 128 HD2 0.06 0.02 -0.11 -0.04 7.15 7.08 3k2eB1 TYR 128 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 3k2eB1 ILE 129 H -0.02 0.64 -0.10 -0.55 8.25 8.23 3k2eB1 ILE 129 HA 0.04 -0.03 0.38 -0.75 4.18 3.82 3k2eB1 ILE 129 HB 0.01 0.12 0.14 -0.04 1.89 2.12 3k2eB1 ILE 129 HG12 0.31 -0.06 -0.01 -0.04 1.49 1.68 3k2eB1 ILE 129 HG13 0.23 0.01 0.07 -0.04 1.21 1.47 3k2eB1 ILE 129 HG23 0.26 -0.01 -0.21 -0.04 0.93 0.93 3k2eB1 ILE 129 HD13 0.29 -0.04 -0.12 -0.04 0.88 0.97 3k2eB1 ALA 130 H -0.38 0.63 -0.19 -0.55 8.40 7.91 3k2eB1 ALA 130 HA -0.28 0.01 0.44 -0.75 4.34 3.76 3k2eB1 ALA 130 HB3 -0.46 0.02 0.06 -0.04 1.41 0.99 3k2eB1 SER 131 H -0.33 0.48 -0.23 -0.55 8.46 7.83 3k2eB1 SER 131 HA -0.23 0.02 0.37 -0.75 4.49 3.90 3k2eB1 SER 131 HB2 -0.22 -0.06 0.04 -0.04 3.95 3.66 3k2eB1 SER 131 HB3 -0.24 0.02 0.10 -0.04 3.93 3.76 3k2eB1 LYS 132 H -0.53 0.40 -0.19 -0.55 8.42 7.55 3k2eB1 LYS 132 HA -0.40 0.09 0.70 -0.75 4.32 3.95 3k2eB1 LYS 132 HB2 -0.72 0.04 0.05 -0.04 1.87 1.21 3k2eB1 LYS 132 HB3 -0.47 -0.05 -0.02 -0.04 1.79 1.21 3k2eB1 LYS 132 HG2 -0.87 0.16 -0.04 -0.04 1.46 0.67 3k2eB1 LYS 132 HG3 -0.21 -0.14 -0.12 -0.04 1.46 0.95 3k2eB1 LYS 132 HD2 -0.13 -0.05 -0.03 -0.04 1.69 1.44 3k2eB1 LYS 132 HD3 -0.30 0.13 -0.10 -0.04 1.68 1.37 3k2eB1 LYS 132 HE2 -0.67 0.02 -0.11 -0.04 2.99 2.19 3k2eB1 LYS 132 HE3 -0.15 -0.10 -0.06 -0.04 2.99 2.63 3k2eB1 ALA 133 H -0.72 0.58 -0.07 -0.55 8.40 7.65 3k2eB1 ALA 133 HA -0.59 -0.00 0.48 -0.75 4.34 3.48 3k2eB1 ALA 133 HB3 -0.16 -0.00 -0.01 -0.04 1.41 1.19 3k2eB1 GLU 134 H -0.27 0.38 -0.28 -0.55 8.60 7.89 3k2eB1 GLU 134 HA -0.10 0.03 0.16 -0.75 4.29 3.63 3k2eB1 GLU 134 HB2 -0.14 0.01 0.07 -0.04 2.09 1.99 3k2eB1 GLU 134 HB3 -0.15 0.11 0.08 -0.04 1.99 1.99 3k2eB1 GLU 134 HG2 -0.08 0.00 -0.31 -0.04 2.34 1.92 3k2eB1 GLU 134 HG3 -0.07 0.02 -0.03 -0.04 2.34 2.22 3k2eB1 PRO 135 HA -0.05 0.06 0.33 -0.51 4.44 4.27 3k2eB1 PRO 135 HB2 -0.06 0.03 -0.13 -0.04 2.28 2.09 3k2eB1 PRO 135 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 3k2eB1 PRO 135 HG2 -0.12 0.00 0.02 -0.04 2.03 1.89 3k2eB1 PRO 135 HG3 -0.10 -0.03 0.03 -0.04 2.03 1.89 3k2eB1 PRO 135 HD2 -0.22 0.34 -0.55 -0.04 3.68 3.21 3k2eB1 PRO 135 HD3 -0.17 0.18 -0.01 -0.04 3.65 3.60 3k2eB1 LEU 136 H -0.07 0.40 -0.40 -0.55 8.37 7.75 3k2eB1 LEU 136 HA 0.02 0.11 0.66 -0.75 4.35 4.39 3k2eB1 LEU 136 HB2 0.03 0.19 0.02 -0.04 1.64 1.84 3k2eB1 LEU 136 HB3 0.09 -0.14 -0.07 -0.04 1.64 1.48 3k2eB1 LEU 136 HG 0.07 0.00 -0.09 -0.04 1.64 1.57 3k2eB1 LEU 136 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 3k2eB1 LEU 136 HD23 0.22 0.00 -0.12 -0.04 0.89 0.95 3k2eB1 MET 137 H -0.03 0.49 -0.30 -0.55 8.47 8.08 3k2eB1 MET 137 HA 0.02 0.18 0.84 -0.75 4.52 4.80 3k2eB1 MET 137 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 3k2eB1 MET 137 HB3 0.00 0.19 0.00 -0.04 2.03 2.18 3k2eB1 MET 137 HG2 0.03 0.18 -0.23 -0.04 2.63 2.58 3k2eB1 MET 137 HG3 -0.00 0.06 -0.22 -0.04 2.56 2.36 3k2eB1 MET 137 HE3 0.07 -0.01 -0.36 -0.04 2.10 1.75 3k2eB1 THR 138 H 0.01 0.25 0.11 -0.55 8.28 8.10 3k2eB1 THR 138 HA -0.01 0.12 0.45 -0.75 4.39 4.20 3k2eB1 THR 138 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 3k2eB1 THR 138 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 3k2eB1 ASN 139 H 0.00 0.17 -0.10 -0.55 8.53 8.06 3k2eB1 ASN 139 HA -0.00 0.16 0.84 -0.75 4.76 5.01 3k2eB1 ASN 139 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.81 3k2eB1 ASN 139 HB3 0.00 0.02 0.14 -0.04 2.79 2.91 3k2eB1 ASN 139 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.97 3k2eB1 ASN 139 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 3k2eB1 GLY 140 H -0.00 0.18 -0.27 -0.55 8.43 7.79 3k2eB1 GLY 140 HA2 -0.00 0.22 0.16 -0.51 4.01 3.88 3k2eB1 GLY 140 HA3 -0.00 0.02 0.48 -0.51 4.01 4.00 3k2eB1 GLY 141 H 0.00 0.33 0.37 -0.55 8.43 8.59 3k2eB1 GLY 141 HA2 0.04 0.07 0.47 -0.51 4.01 4.07 3k2eB1 GLY 141 HA3 0.04 0.12 0.76 -0.51 4.01 4.41 3k2eB1 SER 142 H 0.10 0.43 0.30 -0.55 8.46 8.75 3k2eB1 SER 142 HA 0.03 0.14 1.02 -0.75 4.49 4.92 3k2eB1 SER 142 HB2 -0.01 0.10 -0.18 -0.04 3.95 3.81 3k2eB1 SER 142 HB3 0.04 -0.06 0.13 -0.04 3.93 4.00 3k2eB1 ILE 143 H 0.07 0.69 0.30 -0.55 8.25 8.76 3k2eB1 ILE 143 HA 0.17 0.12 1.03 -0.75 4.18 4.74 3k2eB1 ILE 143 HB 0.06 0.05 0.19 -0.04 1.89 2.15 3k2eB1 ILE 143 HG12 0.05 -0.03 -0.14 -0.04 1.49 1.33 3k2eB1 ILE 143 HG13 0.03 0.05 -0.33 -0.04 1.21 0.92 3k2eB1 ILE 143 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.81 3k2eB1 ILE 143 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 3k2eB1 LEU 144 H 0.25 0.60 0.38 -0.55 8.37 9.05 3k2eB1 LEU 144 HA 0.12 0.32 1.06 -0.75 4.35 5.09 3k2eB1 LEU 144 HB2 0.07 0.07 -0.22 -0.04 1.64 1.52 3k2eB1 LEU 144 HB3 0.12 -0.01 0.13 -0.04 1.64 1.85 3k2eB1 LEU 144 HG 0.05 -0.04 -0.29 -0.04 1.64 1.32 3k2eB1 LEU 144 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 3k2eB1 LEU 144 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 3k2eB1 THR 145 H -0.07 0.57 0.46 -0.55 8.28 8.69 3k2eB1 THR 145 HA -0.03 0.32 0.91 -0.75 4.39 4.83 3k2eB1 THR 145 HB -1.70 -0.01 0.04 -0.04 4.32 2.61 3k2eB1 THR 145 HG23 -0.51 0.01 -0.10 -0.04 1.22 0.58 3k2eB1 LEU 146 H -0.01 0.29 0.32 -0.55 8.37 8.42 3k2eB1 LEU 146 HA 0.01 0.19 1.09 -0.75 4.35 4.88 3k2eB1 LEU 146 HB2 0.02 -0.05 0.20 -0.04 1.64 1.77 3k2eB1 LEU 146 HB3 0.04 0.02 0.10 -0.04 1.64 1.77 3k2eB1 LEU 146 HG 0.03 0.05 -0.27 -0.04 1.64 1.41 3k2eB1 LEU 146 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 3k2eB1 LEU 146 HD23 0.04 0.02 0.05 -0.04 0.89 0.95 3k2eB1 SER 147 H 0.04 0.78 0.35 -0.55 8.46 9.08 3k2eB1 SER 147 HA 0.11 0.17 0.70 -0.75 4.49 4.73 3k2eB1 SER 147 HB2 0.02 0.08 -0.19 -0.04 3.95 3.82 3k2eB1 SER 147 HB3 0.02 -0.03 -0.12 -0.04 3.93 3.76 3k2eB1 TYR 148 H 0.17 0.33 0.19 -0.55 8.29 8.43 3k2eB1 TYR 148 HA 0.05 0.21 0.62 -0.75 4.56 4.69 3k2eB1 TYR 148 HB2 0.03 0.17 -0.22 -0.04 3.06 3.00 3k2eB1 TYR 148 HB3 0.01 -0.03 -0.10 -0.04 2.98 2.82 3k2eB1 TYR 148 HD2 -0.77 0.25 0.02 -0.04 7.15 6.61 3k2eB1 TYR 148 HE2 -0.42 0.04 -0.00 -0.04 6.85 6.43 3k2eB1 TYR 149 H -0.58 0.28 0.08 -0.55 8.29 7.51 3k2eB1 TYR 149 HA -0.09 0.09 0.22 -0.75 4.56 4.03 3k2eB1 TYR 149 HB2 -0.15 -0.00 0.04 -0.04 3.06 2.90 3k2eB1 TYR 149 HB3 -0.52 0.04 -0.01 -0.04 2.98 2.45 3k2eB1 TYR 149 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.10 3k2eB1 TYR 149 HE2 0.06 0.08 -0.06 -0.04 6.85 6.89 3k2eB1 GLY 150 H -1.09 0.03 -0.36 -0.55 8.43 6.46 3k2eB1 GLY 150 HA2 -0.18 0.36 0.51 -0.51 4.01 4.18 3k2eB1 GLY 150 HA3 -0.14 -0.06 0.25 -0.51 4.01 3.55 3k2eB1 ALA 151 H -0.01 0.48 -0.25 -0.55 8.40 8.08 3k2eB1 ALA 151 HA 0.06 0.23 0.65 -0.75 4.34 4.53 3k2eB1 ALA 151 HB3 0.06 -0.04 -0.11 -0.04 1.41 1.27 3k2eB1 GLU 152 H -0.19 0.36 -0.13 -0.55 8.60 8.09 3k2eB1 GLU 152 HA -0.07 0.16 0.75 -0.75 4.29 4.37 3k2eB1 GLU 152 HB2 -0.46 0.06 0.07 -0.04 2.09 1.72 3k2eB1 GLU 152 HB3 -0.11 0.01 0.00 -0.04 1.99 1.85 3k2eB1 GLU 152 HG2 0.04 0.05 -0.08 -0.04 2.34 2.30 3k2eB1 GLU 152 HG3 0.02 -0.12 -0.10 -0.04 2.34 2.10 3k2eB1 LYS 153 H -0.39 0.45 0.15 -0.55 8.42 8.07 3k2eB1 LYS 153 HA -0.16 0.17 0.81 -0.75 4.32 4.40 3k2eB1 LYS 153 HB2 -0.47 -0.04 -0.14 -0.04 1.87 1.18 3k2eB1 LYS 153 HB3 -0.14 0.01 0.00 -0.04 1.79 1.63 3k2eB1 LYS 153 HG2 -0.60 -0.09 -0.33 -0.04 1.46 0.39 3k2eB1 LYS 153 HG3 -0.18 0.04 -0.09 -0.04 1.46 1.19 3k2eB1 LYS 153 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 3k2eB1 LYS 153 HD3 -0.12 0.24 -0.02 -0.04 1.68 1.73 3k2eB1 LYS 153 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 3k2eB1 LYS 153 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 3k2eB1 VAL 154 H -0.08 0.15 0.08 -0.55 8.24 7.84 3k2eB1 VAL 154 HA -0.04 0.04 0.48 -0.75 4.13 3.85 3k2eB1 VAL 154 HB -0.04 0.03 0.12 -0.04 2.12 2.19 3k2eB1 VAL 154 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3k2eB1 VAL 154 HG23 -0.05 0.01 0.01 -0.04 0.95 0.87 3k2eB1 VAL 155 H 0.03 0.17 0.22 -0.55 8.24 8.10 3k2eB1 VAL 155 HA -0.03 0.28 0.84 -0.75 4.13 4.47 3k2eB1 VAL 155 HB 0.07 -0.13 0.12 -0.04 2.12 2.14 3k2eB1 VAL 155 HG13 0.10 0.04 -0.13 -0.04 0.97 0.94 3k2eB1 VAL 155 HG23 -0.10 0.03 -0.21 -0.04 0.95 0.63 3k2eB1 PRO 156 HA -0.15 -0.07 0.42 -0.51 4.44 4.14 3k2eB1 PRO 156 HB2 -0.15 0.05 0.05 -0.04 2.28 2.19 3k2eB1 PRO 156 HB3 -0.28 0.04 0.11 -0.04 2.02 1.84 3k2eB1 PRO 156 HG2 -0.17 0.08 0.06 -0.04 2.03 1.96 3k2eB1 PRO 156 HG3 -0.13 0.05 0.03 -0.04 2.03 1.95 3k2eB1 PRO 156 HD2 -0.10 0.10 0.14 -0.04 3.68 3.78 3k2eB1 PRO 156 HD3 -0.09 0.26 0.15 -0.04 3.65 3.93 3k2eB1 HIS 157 H -0.29 0.11 0.25 -0.55 8.41 7.93 3k2eB1 HIS 157 HA 0.05 0.23 0.42 -0.75 4.63 4.58 3k2eB1 HIS 157 HB2 0.03 0.09 -0.12 -0.04 3.26 3.22 3k2eB1 HIS 157 HB3 0.03 -0.01 0.11 -0.04 3.20 3.29 3k2eB1 HIS 157 HD2 -0.06 -0.01 -0.13 -0.04 6.97 6.72 3k2eB1 HIS 157 HE1 -0.01 0.07 -0.01 -0.04 7.75 7.76 3k2eB1 TYR 158 H 0.20 0.40 -0.25 -0.55 8.29 8.08 3k2eB1 TYR 158 HA 0.08 0.16 0.85 -0.75 4.56 4.89 3k2eB1 TYR 158 HB2 0.15 0.11 -0.06 -0.04 3.06 3.22 3k2eB1 TYR 158 HB3 0.09 0.03 0.03 -0.04 2.98 3.08 3k2eB1 TYR 158 HD2 0.08 0.09 -0.09 -0.04 7.15 7.19 3k2eB1 TYR 158 HE2 0.04 0.06 -0.26 -0.04 6.85 6.65 3k2eB1 ASN 159 H 0.12 0.10 0.08 -0.55 8.53 8.29 3k2eB1 ASN 159 HA 0.13 0.05 0.35 -0.75 4.76 4.55 3k2eB1 ASN 159 HB2 0.10 0.01 -0.31 -0.04 2.88 2.64 3k2eB1 ASN 159 HB3 0.25 0.00 0.02 -0.04 2.79 3.03 3k2eB1 ASN 159 HD21 0.13 0.61 -0.19 -0.04 7.03 7.54 3k2eB1 ASN 159 HD22 0.10 0.20 -0.25 -0.04 7.74 7.74 3k2eB1 VAL 160 H 0.14 0.15 0.05 -0.55 8.24 8.03 3k2eB1 VAL 160 HA 0.29 0.09 0.27 -0.75 4.13 4.02 3k2eB1 VAL 160 HB 0.21 0.01 0.10 -0.04 2.12 2.39 3k2eB1 VAL 160 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3k2eB1 VAL 160 HG23 0.27 0.01 0.07 -0.04 0.95 1.25 3k2eB1 MET 161 H -0.21 0.37 -0.13 -0.55 8.47 7.96 3k2eB1 MET 161 HA -0.16 0.03 0.47 -0.75 4.52 4.11 3k2eB1 MET 161 HB2 -0.43 -0.06 0.05 -0.04 2.15 1.66 3k2eB1 MET 161 HB3 -1.49 0.14 0.02 -0.04 2.03 0.66 3k2eB1 MET 161 HG2 -0.38 0.01 -0.07 -0.04 2.63 2.14 3k2eB1 MET 161 HG3 -0.24 -0.02 -0.11 -0.04 2.56 2.14 3k2eB1 MET 161 HE3 -0.13 0.03 -0.10 -0.04 2.10 1.86 3k2eB1 GLY 162 H -0.10 0.40 -0.41 -0.55 8.43 7.77 3k2eB1 GLY 162 HA2 0.36 -0.06 0.08 -0.51 4.01 3.88 3k2eB1 GLY 162 HA3 0.16 0.18 0.15 -0.51 4.01 4.00 3k2eB1 VAL 163 H -0.01 0.23 -0.22 -0.55 8.24 7.68 3k2eB1 VAL 163 HA 0.01 0.11 0.42 -0.75 4.13 3.92 3k2eB1 VAL 163 HB 0.13 0.07 0.16 -0.04 2.12 2.43 3k2eB1 VAL 163 HG13 0.20 -0.00 -0.05 -0.04 0.97 1.08 3k2eB1 VAL 163 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.68 3k2eB1 CYS 164 H 0.00 0.50 -0.09 -0.55 8.50 8.37 3k2eB1 CYS 164 HA -0.01 0.02 0.41 -0.75 4.58 4.25 3k2eB1 CYS 164 HB2 -0.02 0.05 0.13 -0.04 2.97 3.08 3k2eB1 CYS 164 HB3 0.01 -0.00 -0.08 -0.04 2.97 2.86 3k2eB1 LYS 165 H 0.08 0.64 -0.16 -0.55 8.42 8.42 3k2eB1 LYS 165 HA 0.08 0.08 0.54 -0.75 4.32 4.26 3k2eB1 LYS 165 HB2 0.21 0.09 0.12 -0.04 1.87 2.26 3k2eB1 LYS 165 HB3 0.14 -0.12 0.11 -0.04 1.79 1.88 3k2eB1 LYS 165 HG2 0.17 0.15 0.05 -0.04 1.46 1.79 3k2eB1 LYS 165 HG3 0.36 -0.13 -0.02 -0.04 1.46 1.63 3k2eB1 LYS 165 HD2 0.11 0.00 0.18 -0.04 1.69 1.94 3k2eB1 LYS 165 HD3 0.09 0.05 0.01 -0.04 1.68 1.79 3k2eB1 LYS 165 HE2 0.14 -0.09 -0.03 -0.04 2.99 2.96 3k2eB1 LYS 165 HE3 0.20 -0.11 -0.09 -0.04 2.99 2.94 3k2eB1 ALA 166 H 0.06 0.56 -0.16 -0.55 8.40 8.32 3k2eB1 ALA 166 HA 0.04 0.01 0.52 -0.75 4.34 4.16 3k2eB1 ALA 166 HB3 0.03 0.08 0.16 -0.04 1.41 1.64 3k2eB1 ALA 167 H 0.05 0.46 -0.17 -0.55 8.40 8.20 3k2eB1 ALA 167 HA 0.06 0.02 0.47 -0.75 4.34 4.14 3k2eB1 ALA 167 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3k2eB1 LEU 168 H 0.06 0.59 -0.08 -0.55 8.37 8.39 3k2eB1 LEU 168 HA 0.07 -0.01 0.49 -0.75 4.35 4.15 3k2eB1 LEU 168 HB2 0.05 0.08 0.21 -0.04 1.64 1.93 3k2eB1 LEU 168 HB3 0.03 0.05 0.24 -0.04 1.64 1.92 3k2eB1 LEU 168 HG -0.11 -0.06 -0.17 -0.04 1.64 1.26 3k2eB1 LEU 168 HD13 -0.13 -0.00 0.13 -0.04 0.93 0.89 3k2eB1 LEU 168 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.91 3k2eB1 GLU 169 H 0.05 0.66 -0.10 -0.55 8.60 8.65 3k2eB1 GLU 169 HA 0.03 0.01 0.29 -0.75 4.29 3.86 3k2eB1 GLU 169 HB2 0.04 0.11 0.12 -0.04 2.09 2.31 3k2eB1 GLU 169 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 3k2eB1 GLU 169 HG2 0.00 -0.07 -0.07 -0.04 2.34 2.16 3k2eB1 GLU 169 HG3 0.03 0.17 0.05 -0.04 2.34 2.55 3k2eB1 ALA 170 H 0.08 0.51 -0.22 -0.55 8.40 8.21 3k2eB1 ALA 170 HA 0.13 0.04 0.51 -0.75 4.34 4.27 3k2eB1 ALA 170 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 3k2eB1 SER 171 H 0.11 0.61 -0.11 -0.55 8.46 8.53 3k2eB1 SER 171 HA 0.16 -0.04 0.46 -0.75 4.49 4.32 3k2eB1 SER 171 HB2 0.11 -0.09 0.06 -0.04 3.95 3.99 3k2eB1 SER 171 HB3 0.10 0.09 0.11 -0.04 3.93 4.19 3k2eB1 VAL 172 H 0.13 0.48 -0.37 -0.55 8.24 7.93 3k2eB1 VAL 172 HA 0.21 -0.01 0.27 -0.75 4.13 3.85 3k2eB1 VAL 172 HB 0.07 0.25 0.05 -0.04 2.12 2.45 3k2eB1 VAL 172 HG13 0.07 0.01 -0.38 -0.04 0.97 0.63 3k2eB1 VAL 172 HG23 0.08 0.02 -0.19 -0.04 0.95 0.81 3k2eB1 LYS 173 H 0.11 0.35 -0.31 -0.55 8.42 8.03 3k2eB1 LYS 173 HA 0.01 0.05 0.39 -0.75 4.32 4.02 3k2eB1 LYS 173 HB2 0.04 0.14 0.22 -0.04 1.87 2.22 3k2eB1 LYS 173 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 3k2eB1 LYS 173 HG2 0.01 0.07 0.10 -0.04 1.46 1.60 3k2eB1 LYS 173 HG3 0.05 0.14 0.13 -0.04 1.46 1.74 3k2eB1 LYS 173 HD2 0.06 -0.03 0.08 -0.04 1.69 1.75 3k2eB1 LYS 173 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 3k2eB1 LYS 173 HE2 0.02 0.01 0.02 -0.04 2.99 3.01 3k2eB1 LYS 173 HE3 0.04 0.04 -0.06 -0.04 2.99 2.96 3k2eB1 TYR 174 H 0.27 0.38 -0.03 -0.55 8.29 8.35 3k2eB1 TYR 174 HA 0.02 0.03 0.46 -0.75 4.56 4.31 3k2eB1 TYR 174 HB2 0.03 0.05 0.18 -0.04 3.06 3.29 3k2eB1 TYR 174 HB3 0.02 -0.03 0.04 -0.04 2.98 2.97 3k2eB1 TYR 174 HD2 0.03 0.15 0.04 -0.04 7.15 7.32 3k2eB1 TYR 174 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 3k2eB1 LEU 175 H 0.13 0.76 -0.08 -0.55 8.37 8.64 3k2eB1 LEU 175 HA 0.02 -0.02 0.38 -0.75 4.35 3.97 3k2eB1 LEU 175 HB2 0.07 0.12 0.07 -0.04 1.64 1.85 3k2eB1 LEU 175 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.48 3k2eB1 LEU 175 HG 0.04 0.03 0.03 -0.04 1.64 1.70 3k2eB1 LEU 175 HD13 -0.12 -0.03 -0.22 -0.04 0.93 0.52 3k2eB1 LEU 175 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.70 3k2eB1 ALA 176 H 0.04 0.51 -0.23 -0.55 8.40 8.17 3k2eB1 ALA 176 HA 0.01 0.03 0.45 -0.75 4.34 4.07 3k2eB1 ALA 176 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3k2eB1 VAL 177 H -0.02 0.41 -0.18 -0.55 8.24 7.90 3k2eB1 VAL 177 HA -0.02 0.04 0.47 -0.75 4.13 3.86 3k2eB1 VAL 177 HB -0.04 0.11 0.21 -0.04 2.12 2.36 3k2eB1 VAL 177 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3k2eB1 VAL 177 HG23 -0.08 0.02 0.06 -0.04 0.95 0.90 3k2eB1 ASP 178 H 0.01 0.45 -0.02 -0.55 8.40 8.29 3k2eB1 ASP 178 HA -0.00 0.00 0.42 -0.75 4.63 4.30 3k2eB1 ASP 178 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 3k2eB1 ASP 178 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 3k2eB1 LEU 179 H -0.02 0.74 -0.03 -0.55 8.37 8.51 3k2eB1 LEU 179 HA -0.04 0.05 0.42 -0.75 4.35 4.04 3k2eB1 LEU 179 HB2 -0.03 0.11 -0.04 -0.04 1.64 1.64 3k2eB1 LEU 179 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 3k2eB1 LEU 179 HG -0.06 -0.02 -0.01 -0.04 1.64 1.51 3k2eB1 LEU 179 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3k2eB1 LEU 179 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 3k2eB1 GLY 180 H -0.01 0.47 -0.20 -0.55 8.43 8.14 3k2eB1 GLY 180 HA2 -0.01 0.09 0.49 -0.51 4.01 4.07 3k2eB1 GLY 180 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 3k2eB1 LYS 181 H -0.01 0.34 -0.36 -0.55 8.42 7.83 3k2eB1 LYS 181 HA -0.01 0.02 0.43 -0.75 4.32 4.00 3k2eB1 LYS 181 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 3k2eB1 LYS 181 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 3k2eB1 LYS 181 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 3k2eB1 LYS 181 HG3 -0.01 0.23 0.13 -0.04 1.46 1.77 3k2eB1 LYS 181 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 3k2eB1 LYS 181 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.63 3k2eB1 LYS 181 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 3k2eB1 LYS 181 HE3 -0.01 0.12 0.02 -0.04 2.99 3.08 3k2eB1 GLN 182 H -0.02 0.32 -0.32 -0.55 8.47 7.91 3k2eB1 GLN 182 HA -0.01 0.13 0.78 -0.75 4.36 4.50 3k2eB1 GLN 182 HB2 -0.02 0.08 0.09 -0.04 2.15 2.26 3k2eB1 GLN 182 HB3 -0.02 0.08 0.22 -0.04 2.02 2.25 3k2eB1 GLN 182 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.31 3k2eB1 GLN 182 HG3 -0.03 0.05 0.01 -0.04 2.39 2.38 3k2eB1 GLN 182 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 3k2eB1 GLN 182 HE22 -0.02 0.07 0.05 -0.04 7.69 7.75 3k2eB1 GLN 183 H -0.01 0.48 -0.51 -0.55 8.47 7.88 3k2eB1 GLN 183 HA -0.01 0.07 0.31 -0.75 4.36 3.98 3k2eB1 GLN 183 HB2 -0.01 0.15 -0.05 -0.04 2.15 2.19 3k2eB1 GLN 183 HB3 -0.01 -0.06 0.27 -0.04 2.02 2.18 3k2eB1 GLN 183 HG2 -0.01 0.01 -0.13 -0.04 2.40 2.24 3k2eB1 GLN 183 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.26 3k2eB1 GLN 183 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.88 3k2eB1 GLN 183 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 3k2eB1 ILE 184 H -0.01 0.40 -0.20 -0.55 8.25 7.89 3k2eB1 ILE 184 HA -0.00 0.21 0.70 -0.75 4.18 4.34 3k2eB1 ILE 184 HB -0.02 -0.03 -0.05 -0.04 1.89 1.75 3k2eB1 ILE 184 HG12 -0.01 0.05 -0.35 -0.04 1.49 1.14 3k2eB1 ILE 184 HG13 -0.02 0.11 -0.32 -0.04 1.21 0.95 3k2eB1 ILE 184 HG23 -0.01 -0.03 -0.36 -0.04 0.93 0.49 3k2eB1 ILE 184 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 3k2eB1 ARG 185 H -0.00 0.69 0.32 -0.55 8.46 8.91 3k2eB1 ARG 185 HA -0.00 0.05 0.79 -0.75 4.34 4.42 3k2eB1 ARG 185 HB2 -0.02 0.00 0.23 -0.04 1.90 2.07 3k2eB1 ARG 185 HB3 -0.02 -0.01 0.19 -0.04 1.80 1.93 3k2eB1 ARG 185 HG2 -0.04 0.17 -0.00 -0.04 1.67 1.76 3k2eB1 ARG 185 HG3 -0.02 -0.09 -0.11 -0.04 1.67 1.41 3k2eB1 ARG 185 HD2 -0.03 -0.01 0.08 -0.04 3.22 3.22 3k2eB1 ARG 185 HD3 -0.02 0.21 0.20 -0.04 3.22 3.57 3k2eB1 VAL 186 H 0.02 0.11 0.27 -0.55 8.24 8.09 3k2eB1 VAL 186 HA 0.10 0.36 0.98 -0.75 4.13 4.81 3k2eB1 VAL 186 HB 0.06 -0.05 0.11 -0.04 2.12 2.20 3k2eB1 VAL 186 HG13 0.21 -0.03 -0.11 -0.04 0.97 1.00 3k2eB1 VAL 186 HG23 -0.01 0.02 -0.37 -0.04 0.95 0.55 3k2eB1 ASN 187 H 0.12 0.64 0.40 -0.55 8.53 9.14 3k2eB1 ASN 187 HA 0.04 0.12 0.88 -0.75 4.76 5.04 3k2eB1 ASN 187 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 3k2eB1 ASN 187 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 3k2eB1 ASN 187 HD21 -0.03 0.46 -0.08 -0.04 7.03 7.33 3k2eB1 ASN 187 HD22 -0.03 0.04 -0.19 -0.04 7.74 7.53 3k2eB1 ALA 188 H -0.00 0.82 0.44 -0.55 8.40 9.10 3k2eB1 ALA 188 HA -0.04 0.28 0.91 -0.75 4.34 4.73 3k2eB1 ALA 188 HB3 -0.05 -0.03 -0.14 -0.04 1.41 1.15 3k2eB1 ILE 189 H -0.01 0.61 0.36 -0.55 8.25 8.66 3k2eB1 ILE 189 HA -0.03 0.24 0.94 -0.75 4.18 4.59 3k2eB1 ILE 189 HB 0.02 0.00 0.16 -0.04 1.89 2.03 3k2eB1 ILE 189 HG12 0.03 0.02 -0.07 -0.04 1.49 1.43 3k2eB1 ILE 189 HG13 0.01 0.03 -0.26 -0.04 1.21 0.95 3k2eB1 ILE 189 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 3k2eB1 ILE 189 HD13 0.02 0.00 -0.20 -0.04 0.88 0.67 3k2eB1 SER 190 H -0.11 0.71 -0.00 -0.55 8.46 8.51 3k2eB1 SER 190 HA 0.04 0.08 0.48 -0.75 4.49 4.34 3k2eB1 SER 190 HB2 -0.14 0.04 -0.25 -0.04 3.95 3.56 3k2eB1 SER 190 HB3 -0.32 -0.01 -0.13 -0.04 3.93 3.43 3k2eB1 ALA 191 H 0.12 0.56 0.20 -0.55 8.40 8.73 3k2eB1 ALA 191 HA 0.09 0.15 0.50 -0.75 4.34 4.33 3k2eB1 ALA 191 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 3k2eB1 GLY 192 H 0.10 0.50 0.38 -0.55 8.43 8.87 3k2eB1 GLY 192 HA2 0.17 0.07 0.77 -0.51 4.01 4.50 3k2eB1 GLY 192 HA3 0.08 -0.02 0.47 -0.51 4.01 4.03 3k2eB1 PRO 193 HA 0.13 0.04 0.50 -0.51 4.44 4.60 3k2eB1 PRO 193 HB2 -0.24 0.06 -0.14 -0.04 2.28 1.92 3k2eB1 PRO 193 HB3 -0.11 0.00 0.04 -0.04 2.02 1.92 3k2eB1 PRO 193 HG2 -0.10 0.03 0.08 -0.04 2.03 2.00 3k2eB1 PRO 193 HG3 -0.11 0.10 -0.07 -0.04 2.03 1.91 3k2eB1 PRO 193 HD2 0.01 0.05 0.28 -0.04 3.68 3.98 3k2eB1 PRO 193 HD3 0.20 0.11 0.17 -0.04 3.65 4.09 3k2eB1 VAL 194 H 0.32 0.11 0.14 -0.55 8.24 8.26 3k2eB1 VAL 194 HA 0.09 0.34 0.48 -0.75 4.13 4.29 3k2eB1 VAL 194 HB 0.12 -0.05 0.07 -0.04 2.12 2.22 3k2eB1 VAL 194 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.82 3k2eB1 VAL 194 HG23 0.08 0.03 -0.30 -0.04 0.95 0.73 3k2eB1 ARG 195 H 0.07 0.55 0.14 -0.55 8.46 8.67 3k2eB1 ARG 195 HA 0.11 0.16 0.56 -0.75 4.34 4.42 3k2eB1 ARG 195 HB2 0.02 0.02 -0.01 -0.04 1.90 1.88 3k2eB1 ARG 195 HB3 0.04 0.07 0.07 -0.04 1.80 1.92 3k2eB1 ARG 195 HG2 0.04 -0.01 0.04 -0.04 1.67 1.71 3k2eB1 ARG 195 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 3k2eB1 ARG 195 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3k2eB1 ARG 195 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 3k2eB1 SER 203 HA 0.08 0.07 0.16 -0.75 4.49 4.04 3k2eB1 SER 203 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 3k2eB1 SER 203 HB3 0.03 0.08 0.09 -0.04 3.93 4.08 3k2eB1 ASP 204 H 0.06 0.16 0.11 -0.55 8.40 8.19 3k2eB1 ASP 204 HA 0.07 0.10 0.22 -0.75 4.63 4.26 3k2eB1 PHE 205 H 0.24 0.11 -0.04 -0.55 8.34 8.10 3k2eB1 PHE 205 HA 0.04 0.07 0.39 -0.75 4.62 4.37 3k2eB1 PHE 205 HB2 0.02 0.00 0.07 -0.04 3.15 3.20 3k2eB1 PHE 205 HB3 0.04 0.03 0.02 -0.04 3.06 3.12 3k2eB1 PHE 205 HD2 0.01 0.01 -0.29 -0.04 7.28 6.97 3k2eB1 PHE 205 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 3k2eB1 PHE 205 HZ -0.01 0.02 0.05 -0.04 7.32 7.34 3k2eB1 HIS 206 H 0.26 0.18 -0.28 -0.55 8.41 8.02 3k2eB1 HIS 206 HA -0.09 0.02 0.45 -0.75 4.63 4.26 3k2eB1 HIS 206 HB2 0.08 -0.02 0.11 -0.04 3.26 3.38 3k2eB1 HIS 206 HB3 0.07 0.28 0.09 -0.04 3.20 3.60 3k2eB1 HIS 206 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.80 3k2eB1 HIS 206 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 3k2eB1 TYR 207 H 0.22 0.50 -0.14 -0.55 8.29 8.32 3k2eB1 TYR 207 HA -0.06 0.03 0.47 -0.75 4.56 4.26 3k2eB1 TYR 207 HB2 0.07 0.05 0.09 -0.04 3.06 3.22 3k2eB1 TYR 207 HB3 0.01 0.14 0.16 -0.04 2.98 3.25 3k2eB1 TYR 207 HD2 0.02 0.01 -0.14 -0.04 7.15 6.99 3k2eB1 TYR 207 HE2 -0.11 -0.07 -0.02 -0.04 6.85 6.61 3k2eB1 ILE 208 H 0.06 0.52 -0.06 -0.55 8.25 8.23 3k2eB1 ILE 208 HA 0.03 0.03 0.38 -0.75 4.18 3.86 3k2eB1 ILE 208 HB -0.23 0.09 0.16 -0.04 1.89 1.87 3k2eB1 ILE 208 HG12 0.10 0.25 0.13 -0.04 1.49 1.93 3k2eB1 ILE 208 HG13 0.06 -0.07 -0.04 -0.04 1.21 1.12 3k2eB1 ILE 208 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3k2eB1 ILE 208 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 3k2eB1 LEU 209 H -0.44 0.64 -0.06 -0.55 8.37 7.96 3k2eB1 LEU 209 HA -0.29 -0.02 0.38 -0.75 4.35 3.66 3k2eB1 LEU 209 HB2 -0.48 0.10 0.18 -0.04 1.64 1.40 3k2eB1 LEU 209 HB3 -0.30 0.04 -0.18 -0.04 1.64 1.16 3k2eB1 LEU 209 HG -0.73 -0.02 -0.06 -0.04 1.64 0.78 3k2eB1 LEU 209 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3k2eB1 LEU 209 HD23 -0.10 -0.03 -0.40 -0.04 0.89 0.31 3k2eB1 THR 210 H -0.41 0.65 -0.15 -0.55 8.28 7.81 3k2eB1 THR 210 HA -0.47 0.01 0.43 -0.75 4.39 3.60 3k2eB1 THR 210 HB -0.49 0.06 0.17 -0.04 4.32 4.02 3k2eB1 THR 210 HG23 -0.75 -0.01 -0.06 -0.04 1.22 0.36 3k2eB1 TRP 211 H -0.16 0.71 -0.06 -0.55 7.97 7.91 3k2eB1 TRP 211 HA -0.21 0.04 0.36 -0.75 4.62 4.05 3k2eB1 TRP 211 HB2 -0.37 0.06 0.10 -0.04 3.23 2.98 3k2eB1 TRP 211 HB3 -0.19 0.08 0.13 -0.04 3.23 3.21 3k2eB1 TRP 211 HD1 -0.04 -0.01 -0.29 -0.04 7.22 6.83 3k2eB1 TRP 211 HE1 0.28 -0.01 -0.10 -0.04 10.20 10.34 3k2eB1 TRP 211 HE3 -0.25 0.01 0.01 -0.04 7.59 7.31 3k2eB1 TRP 211 HZ2 0.10 -0.07 -0.00 -0.04 7.44 7.42 3k2eB1 TRP 211 HZ3 0.10 -0.09 0.05 -0.04 7.13 7.15 3k2eB1 TRP 211 HH2 0.09 -0.00 0.02 -0.04 7.19 7.25 3k2eB1 ASN 212 H -0.04 0.56 -0.18 -0.55 8.53 8.32 3k2eB1 ASN 212 HA -0.01 -0.01 0.51 -0.75 4.76 4.50 3k2eB1 ASN 212 HB2 -0.13 0.14 0.20 -0.04 2.88 3.05 3k2eB1 ASN 212 HB3 -0.08 -0.06 0.05 -0.04 2.79 2.66 3k2eB1 ASN 212 HD21 -0.30 -0.11 0.01 -0.04 7.03 6.59 3k2eB1 ASN 212 HD22 -0.10 0.55 0.15 -0.04 7.74 8.30 3k2eB1 LYS 213 H -0.18 0.54 -0.19 -0.55 8.42 8.04 3k2eB1 LYS 213 HA -0.05 -0.01 0.22 -0.75 4.32 3.72 3k2eB1 LYS 213 HB2 -0.12 -0.12 -0.02 -0.04 1.87 1.56 3k2eB1 LYS 213 HB3 -0.30 0.13 0.18 -0.04 1.79 1.76 3k2eB1 LYS 213 HG2 -0.11 -0.05 -0.06 -0.04 1.46 1.19 3k2eB1 LYS 213 HG3 0.04 0.07 -0.39 -0.04 1.46 1.15 3k2eB1 LYS 213 HD2 -0.00 0.09 -0.31 -0.04 1.69 1.42 3k2eB1 LYS 213 HD3 -0.03 -0.16 -0.04 -0.04 1.68 1.41 3k2eB1 LYS 213 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 3k2eB1 LYS 213 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 3k2eB1 TYR 214 H -0.21 0.52 -0.13 -0.55 8.29 7.92 3k2eB1 TYR 214 HA -0.14 0.07 0.32 -0.75 4.56 4.07 3k2eB1 TYR 214 HB2 -0.39 0.06 0.07 -0.04 3.06 2.76 3k2eB1 TYR 214 HB3 -0.28 -0.05 -0.02 -0.04 2.98 2.58 3k2eB1 TYR 214 HD2 -0.20 0.04 -0.11 -0.04 7.15 6.85 3k2eB1 TYR 214 HE2 -0.09 -0.03 -0.06 -0.04 6.85 6.63 3k2eB1 ASN 215 H -0.08 0.26 -0.34 -0.55 8.53 7.82 3k2eB1 ASN 215 HA -0.11 0.19 0.96 -0.75 4.76 5.04 3k2eB1 ASN 215 HB2 -0.08 0.14 0.08 -0.04 2.88 2.99 3k2eB1 ASN 215 HB3 -0.07 -0.09 0.10 -0.04 2.79 2.68 3k2eB1 ASN 215 HD21 -1.40 0.01 -0.04 -0.04 7.03 5.56 3k2eB1 ASN 215 HD22 -1.44 0.39 0.12 -0.04 7.74 6.78 3k2eB1 SER 216 H 0.04 0.45 -0.03 -0.55 8.46 8.38 3k2eB1 SER 216 HA 0.06 0.00 0.45 -0.75 4.49 4.25 3k2eB1 SER 216 HB2 0.06 0.00 0.08 -0.04 3.95 4.05 3k2eB1 SER 216 HB3 0.11 0.00 0.21 -0.04 3.93 4.21 3k2eB1 PRO 217 HA -0.05 0.11 0.43 -0.51 4.44 4.42 3k2eB1 PRO 217 HB2 -0.04 0.02 0.11 -0.04 2.28 2.33 3k2eB1 PRO 217 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 3k2eB1 PRO 217 HG2 -0.13 -0.01 0.14 -0.04 2.03 1.99 3k2eB1 PRO 217 HG3 -0.11 0.05 0.08 -0.04 2.03 2.01 3k2eB1 PRO 217 HD2 -0.05 -0.11 -0.12 -0.04 3.68 3.36 3k2eB1 PRO 217 HD3 -0.11 0.21 0.08 -0.04 3.65 3.79 3k2eB1 LEU 218 H -0.00 0.34 -0.10 -0.55 8.37 8.06 3k2eB1 LEU 218 HA -0.01 0.15 0.62 -0.75 4.35 4.36 3k2eB1 LEU 218 HB2 0.01 -0.06 0.03 -0.04 1.64 1.59 3k2eB1 LEU 218 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 3k2eB1 LEU 218 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 3k2eB1 LEU 218 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 3k2eB1 LEU 218 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 3k2eB1 ARG 219 H -0.00 0.40 -0.44 -0.55 8.46 7.86 3k2eB1 ARG 219 HA 0.00 0.28 0.34 -0.75 4.34 4.21 3k2eB1 ARG 219 HB2 -0.01 0.04 -0.10 -0.04 1.90 1.79 3k2eB1 ARG 219 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.86 3k2eB1 ARG 219 HG2 -0.02 0.17 -0.06 -0.04 1.67 1.72 3k2eB1 ARG 219 HG3 -0.02 0.08 -0.26 -0.04 1.67 1.43 3k2eB1 ARG 219 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3k2eB1 ARG 219 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3k2eB1 ARG 220 H 0.00 0.14 -0.12 -0.55 8.46 7.93 3k2eB1 ARG 220 HA -0.00 0.10 0.49 -0.75 4.34 4.17 3k2eB1 ARG 220 HB2 0.01 -0.08 0.13 -0.04 1.90 1.91 3k2eB1 ARG 220 HB3 0.01 0.19 -0.10 -0.04 1.80 1.85 3k2eB1 ARG 220 HG2 0.01 0.05 -0.25 -0.04 1.67 1.43 3k2eB1 ARG 220 HG3 0.01 -0.08 -0.41 -0.04 1.67 1.16 3k2eB1 ARG 220 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 3k2eB1 ARG 220 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 3k2eB1 ASN 221 H -0.01 0.15 0.11 -0.55 8.53 8.23 3k2eB1 ASN 221 HA -0.01 0.13 0.76 -0.75 4.76 4.88 3k2eB1 ASN 221 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.83 3k2eB1 ASN 221 HB3 -0.01 0.15 0.05 -0.04 2.79 2.94 3k2eB1 ASN 221 HD21 -0.13 0.46 0.10 -0.04 7.03 7.41 3k2eB1 ASN 221 HD22 -0.07 -0.04 0.02 -0.04 7.74 7.62 3k2eB1 THR 222 H 0.02 0.17 0.08 -0.55 8.28 8.00 3k2eB1 THR 222 HA 0.04 -0.03 0.41 -0.75 4.39 4.05 3k2eB1 THR 222 HB 0.06 0.21 -0.16 -0.04 4.32 4.38 3k2eB1 THR 222 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.12 3k2eB1 THR 223 H 0.04 0.06 0.19 -0.55 8.28 8.02 3k2eB1 THR 223 HA 0.06 0.35 0.94 -0.75 4.39 4.98 3k2eB1 THR 223 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 3k2eB1 THR 223 HG23 0.03 0.10 -0.05 -0.04 1.22 1.26 3k2eB1 LEU 224 H 0.07 0.31 0.14 -0.55 8.37 8.34 3k2eB1 LEU 224 HA 0.06 0.07 0.48 -0.75 4.35 4.21 3k2eB1 LEU 224 HB2 0.10 0.05 0.09 -0.04 1.64 1.85 3k2eB1 LEU 224 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 3k2eB1 LEU 224 HG 0.11 0.00 0.03 -0.04 1.64 1.74 3k2eB1 LEU 224 HD13 0.28 0.00 -0.09 -0.04 0.93 1.08 3k2eB1 LEU 224 HD23 0.11 0.02 -0.13 -0.04 0.89 0.85 3k2eB1 ASP 225 H 0.04 0.12 -0.16 -0.55 8.40 7.85 3k2eB1 ASP 225 HA -0.00 0.16 0.40 -0.75 4.63 4.43 3k2eB1 ASP 225 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 3k2eB1 ASP 225 HB3 0.01 0.08 -0.05 -0.04 2.70 2.70 3k2eB1 ASP 226 H 0.03 0.04 -0.29 -0.55 8.40 7.63 3k2eB1 ASP 226 HA 0.02 0.11 0.37 -0.75 4.63 4.37 3k2eB1 ASP 226 HB2 0.04 0.14 0.16 -0.04 2.71 3.00 3k2eB1 ASP 226 HB3 0.03 -0.01 -0.06 -0.04 2.70 2.62 3k2eB1 VAL 227 H 0.03 0.37 -0.20 -0.55 8.24 7.90 3k2eB1 VAL 227 HA 0.03 0.02 0.42 -0.75 4.13 3.84 3k2eB1 VAL 227 HB 0.04 0.08 0.13 -0.04 2.12 2.32 3k2eB1 VAL 227 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.84 3k2eB1 VAL 227 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 3k2eB1 GLY 228 H 0.00 0.62 -0.14 -0.55 8.43 8.37 3k2eB1 GLY 228 HA2 -0.03 -0.03 0.27 -0.51 4.01 3.71 3k2eB1 GLY 228 HA3 -0.03 0.14 0.21 -0.51 4.01 3.82 3k2eB1 GLY 229 H 0.00 0.53 -0.32 -0.55 8.43 8.09 3k2eB1 GLY 229 HA2 0.00 0.04 0.40 -0.51 4.01 3.95 3k2eB1 GLY 229 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 3k2eB1 ALA 230 H 0.03 0.42 -0.11 -0.55 8.40 8.19 3k2eB1 ALA 230 HA 0.10 0.05 0.42 -0.75 4.34 4.14 3k2eB1 ALA 230 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 3k2eB1 ALA 231 H 0.01 0.55 -0.20 -0.55 8.40 8.21 3k2eB1 ALA 231 HA -0.01 0.01 0.38 -0.75 4.34 3.97 3k2eB1 ALA 231 HB3 -0.02 0.01 0.00 -0.04 1.41 1.35 3k2eB1 LEU 232 H -0.02 0.56 -0.27 -0.55 8.37 8.09 3k2eB1 LEU 232 HA -0.10 0.02 0.24 -0.75 4.35 3.75 3k2eB1 LEU 232 HB2 -0.01 0.13 0.13 -0.04 1.64 1.86 3k2eB1 LEU 232 HB3 -0.02 -0.06 -0.11 -0.04 1.64 1.41 3k2eB1 LEU 232 HG -0.06 0.03 -0.15 -0.04 1.64 1.41 3k2eB1 LEU 232 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3k2eB1 LEU 232 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.62 3k2eB1 TYR 233 H 0.10 0.46 -0.20 -0.55 8.29 8.10 3k2eB1 TYR 233 HA -0.03 -0.04 0.38 -0.75 4.56 4.11 3k2eB1 TYR 233 HB2 -0.02 -0.05 0.05 -0.04 3.06 2.99 3k2eB1 TYR 233 HB3 -0.02 0.12 0.14 -0.04 2.98 3.18 3k2eB1 TYR 233 HD2 -0.01 -0.05 -0.11 -0.04 7.15 6.93 3k2eB1 TYR 233 HE2 -0.01 0.13 -0.21 -0.04 6.85 6.73 3k2eB1 LEU 234 H -0.07 0.46 -0.17 -0.55 8.37 8.05 3k2eB1 LEU 234 HA -0.58 0.05 0.10 -0.75 4.35 3.17 3k2eB1 LEU 234 HB2 -0.07 -0.00 0.00 -0.04 1.64 1.53 3k2eB1 LEU 234 HB3 -0.12 0.00 -0.07 -0.04 1.64 1.41 3k2eB1 LEU 234 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 3k2eB1 LEU 234 HD13 0.03 -0.05 -0.20 -0.04 0.93 0.67 3k2eB1 LEU 234 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 3k2eB1 LEU 235 H -0.15 0.47 -0.28 -0.55 8.37 7.87 3k2eB1 LEU 235 HA -0.12 0.10 0.46 -0.75 4.35 4.03 3k2eB1 LEU 235 HB2 -0.29 0.03 -0.12 -0.04 1.64 1.23 3k2eB1 LEU 235 HB3 -0.50 -0.05 -0.08 -0.04 1.64 0.97 3k2eB1 LEU 235 HG -0.10 0.01 -0.08 -0.04 1.64 1.43 3k2eB1 LEU 235 HD13 -0.25 -0.05 -0.22 -0.04 0.93 0.37 3k2eB1 LEU 235 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 3k2eB1 SER 236 H -0.15 0.30 -0.24 -0.55 8.46 7.82 3k2eB1 SER 236 HA -0.11 0.20 0.74 -0.75 4.49 4.57 3k2eB1 SER 236 HB2 -0.06 0.07 0.19 -0.04 3.95 4.11 3k2eB1 SER 236 HB3 -0.09 0.03 0.06 -0.04 3.93 3.88 3k2eB1 ASP 237 H -0.04 0.23 0.17 -0.55 8.40 8.21 3k2eB1 ASP 237 HA -0.04 0.16 0.42 -0.75 4.63 4.42 3k2eB1 ASP 237 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 3k2eB1 ASP 237 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 3k2eB1 LEU 238 H -0.01 0.08 -0.29 -0.55 8.37 7.59 3k2eB1 LEU 238 HA 0.07 0.01 0.42 -0.75 4.35 4.10 3k2eB1 LEU 238 HB2 0.14 0.17 0.09 -0.04 1.64 1.99 3k2eB1 LEU 238 HB3 0.29 -0.05 0.03 -0.04 1.64 1.86 3k2eB1 LEU 238 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 3k2eB1 LEU 238 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 3k2eB1 LEU 238 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 3k2eB1 GLY 239 H -0.19 0.49 -0.36 -0.55 8.43 7.83 3k2eB1 GLY 239 HA2 -0.49 -0.01 0.49 -0.51 4.01 3.49 3k2eB1 GLY 239 HA3 -0.78 0.11 0.21 -0.51 4.01 3.04 3k2eB1 ARG 240 H -0.06 0.39 -0.38 -0.55 8.46 7.87 3k2eB1 ARG 240 HA -0.05 0.12 0.28 -0.75 4.34 3.94 3k2eB1 ARG 240 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.91 3k2eB1 ARG 240 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 3k2eB1 ARG 240 HG2 -0.02 0.04 0.07 -0.04 1.67 1.71 3k2eB1 ARG 240 HG3 -0.03 0.01 0.12 -0.04 1.67 1.73 3k2eB1 ARG 240 HD2 -0.01 0.04 0.08 -0.04 3.22 3.29 3k2eB1 ARG 240 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 3k2eB1 GLY 241 H 0.01 0.08 -0.43 -0.55 8.43 7.55 3k2eB1 GLY 241 HA2 0.01 0.10 0.47 -0.51 4.01 4.08 3k2eB1 GLY 241 HA3 0.04 -0.06 0.25 -0.51 4.01 3.73 3k2eB1 THR 242 H -0.03 0.62 -0.26 -0.55 8.28 8.06 3k2eB1 THR 242 HA 0.03 0.08 0.86 -0.75 4.39 4.61 3k2eB1 THR 242 HB -0.04 0.14 0.10 -0.04 4.32 4.48 3k2eB1 THR 242 HG23 0.08 -0.04 -0.16 -0.04 1.22 1.06 3k2eB1 THR 243 H 0.01 0.30 0.21 -0.55 8.28 8.26 3k2eB1 THR 243 HA 0.00 0.08 0.40 -0.75 4.39 4.12 3k2eB1 THR 243 HB -0.01 0.21 -0.02 -0.04 4.32 4.46 3k2eB1 THR 243 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 3k2eB1 GLY 244 H 0.02 0.71 0.38 -0.55 8.43 8.99 3k2eB1 GLY 244 HA2 0.03 0.11 0.26 -0.51 4.01 3.90 3k2eB1 GLY 244 HA3 0.01 0.05 0.55 -0.51 4.01 4.12 3k2eB1 GLU 245 H 0.02 0.07 -0.22 -0.55 8.60 7.93 3k2eB1 GLU 245 HA 0.01 0.11 0.44 -0.75 4.29 4.10 3k2eB1 GLU 245 HB2 0.03 0.09 -0.13 -0.04 2.09 2.04 3k2eB1 GLU 245 HB3 0.03 -0.01 -0.08 -0.04 1.99 1.89 3k2eB1 GLU 245 HG2 0.06 0.01 -0.12 -0.04 2.34 2.26 3k2eB1 GLU 245 HG3 0.02 -0.06 -0.38 -0.04 2.34 1.88 3k2eB1 THR 246 H -0.02 0.22 0.11 -0.55 8.28 8.05 3k2eB1 THR 246 HA -0.06 0.26 0.76 -0.75 4.39 4.59 3k2eB1 THR 246 HB -0.09 0.01 0.11 -0.04 4.32 4.31 3k2eB1 THR 246 HG23 -0.19 -0.04 -0.29 -0.04 1.22 0.66 3k2eB1 VAL 247 H -0.06 0.72 0.21 -0.55 8.24 8.56 3k2eB1 VAL 247 HA -0.06 0.14 0.75 -0.75 4.13 4.20 3k2eB1 VAL 247 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 3k2eB1 VAL 247 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 3k2eB1 VAL 247 HG23 0.08 0.03 -0.11 -0.04 0.95 0.91 3k2eB1 HIS 248 H -0.06 0.21 0.13 -0.55 8.41 8.16 3k2eB1 HIS 248 HA -0.06 0.20 0.74 -0.75 4.63 4.76 3k2eB1 HIS 248 HB2 -0.60 0.02 0.13 -0.04 3.26 2.77 3k2eB1 HIS 248 HB3 -0.22 -0.14 -0.03 -0.04 3.20 2.76 3k2eB1 HIS 248 HD2 -0.01 -0.06 -0.10 -0.04 6.97 6.75 3k2eB1 HIS 248 HE1 -0.03 0.08 -0.03 -0.04 7.75 7.73 3k2eB1 VAL 249 H 0.06 0.71 0.12 -0.55 8.24 8.58 3k2eB1 VAL 249 HA 0.06 0.10 0.72 -0.75 4.13 4.26 3k2eB1 VAL 249 HB 0.05 -0.02 0.08 -0.04 2.12 2.20 3k2eB1 VAL 249 HG13 0.04 0.00 -0.17 -0.04 0.97 0.81 3k2eB1 VAL 249 HG23 0.03 0.06 -0.27 -0.04 0.95 0.73 3k2eB1 ASP 250 H 0.10 0.11 0.01 -0.55 8.40 8.08 3k2eB1 ASP 250 HA 0.08 0.14 0.88 -0.75 4.63 4.98 3k2eB1 ASP 250 HB2 0.11 0.07 0.15 -0.04 2.71 2.99 3k2eB1 ASP 250 HB3 0.13 0.17 -0.33 -0.04 2.70 2.62 3k2eB1 CYS 251 H 0.07 0.15 0.06 -0.55 8.50 8.23 3k2eB1 CYS 251 HA 0.04 0.12 0.29 -0.75 4.58 4.27 3k2eB1 CYS 251 HB2 0.05 0.20 -0.08 -0.04 2.97 3.09 3k2eB1 CYS 251 HB3 0.03 -0.06 0.16 -0.04 2.97 3.05 3k2eB1 GLY 252 H 0.12 -0.09 -0.39 -0.55 8.43 7.51 3k2eB1 GLY 252 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 3k2eB1 GLY 252 HA3 -0.05 0.23 0.65 -0.51 4.01 4.33 3k2eB1 TYR 253 H 0.13 0.39 -0.17 -0.55 8.29 8.09 3k2eB1 TYR 253 HA -0.12 0.13 0.30 -0.75 4.56 4.12 3k2eB1 TYR 253 HB2 -0.04 0.13 0.17 -0.04 3.06 3.28 3k2eB1 TYR 253 HB3 -0.13 -0.10 0.11 -0.04 2.98 2.82 3k2eB1 TYR 253 HD2 -0.25 -0.02 -0.17 -0.04 7.15 6.66 3k2eB1 TYR 253 HE2 0.21 0.03 -0.13 -0.04 6.85 6.92 3k2eB1 HIS 254 H 0.00 -0.05 -0.30 -0.55 8.41 7.51 3k2eB1 HIS 254 HA -1.01 0.09 0.22 -0.75 4.63 3.18 3k2eB1 HIS 254 HB2 -0.54 0.08 0.04 -0.04 3.26 2.80 3k2eB1 HIS 254 HB3 -0.60 -0.09 0.02 -0.04 3.20 2.48 3k2eB1 HIS 254 HD2 -0.33 0.06 -0.17 -0.04 6.97 6.49 3k2eB1 HIS 254 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.65 3k2eB1 VAL 255 H -0.64 0.46 -0.38 -0.55 8.24 7.12 3k2eB1 VAL 255 HA -0.29 0.18 0.74 -0.75 4.13 4.01 3k2eB1 VAL 255 HB -0.22 -0.01 0.12 -0.04 2.12 1.98 3k2eB1 VAL 255 HG13 -0.58 -0.03 -0.02 -0.04 0.97 0.30 3k2eB1 VAL 255 HG23 -0.24 0.07 -0.09 -0.04 0.95 0.64 3k2eB1 VAL 256 H -0.41 0.46 -0.09 -0.55 8.24 7.64 3k2eB1 VAL 256 HA -0.17 0.00 0.49 -0.75 4.13 3.69 3k2eB1 VAL 256 HB -0.60 0.00 0.12 -0.04 2.12 1.60 3k2eB1 VAL 256 HG13 -0.13 -0.06 -0.15 -0.04 0.97 0.58 3k2eB1 VAL 256 HG23 -0.25 0.06 0.07 -0.04 0.95 0.79 3k2eB1 GLY 257 H -0.08 0.16 0.20 -0.55 8.43 8.17 3k2eB1 GLY 257 HA2 -0.02 0.20 0.72 -0.51 4.01 4.41 3k2eB1 GLY 257 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 3k2eB1 MET 258 H -0.03 0.21 -0.04 -0.55 8.47 8.06 3k2eB1 MET 258 HA 0.09 0.06 0.56 -0.75 4.52 4.48 3k2eB1 MET 258 HB2 0.02 0.02 -0.26 -0.04 2.15 1.88 3k2eB1 MET 258 HB3 0.00 -0.00 -0.09 -0.04 2.03 1.90 3k2eB1 MET 258 HG2 0.04 0.18 -0.07 -0.04 2.63 2.75 3k2eB1 MET 258 HG3 0.06 -0.05 0.08 -0.04 2.56 2.62 3k2eB1 MET 258 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 3k2eB1 LYS 259 H 0.22 0.09 0.06 -0.55 8.42 8.23 3k2eB1 LYS 259 HA -0.03 0.01 0.48 -0.75 4.32 4.02 3k2eB1 LYS 259 HB2 0.34 -0.05 0.10 -0.04 1.87 2.22 3k2eB1 LYS 259 HB3 0.09 -0.02 0.00 -0.04 1.79 1.82 3k2eB1 LYS 259 HG2 -0.18 0.30 -0.21 -0.04 1.46 1.33 3k2eB1 LYS 259 HG3 -0.64 -0.04 -0.02 -0.04 1.46 0.72 3k2eB1 LYS 259 HD2 -0.20 0.14 -0.31 -0.04 1.69 1.28 3k2eB1 LYS 259 HD3 0.15 -0.12 -0.04 -0.04 1.68 1.63 3k2eB1 LYS 259 HE2 0.06 -0.12 -0.06 -0.04 2.99 2.83 3k2eB1 LYS 259 HE3 0.05 -0.10 -0.11 -0.04 2.99 2.79 3k2eB1 SER 260 H -0.16 0.12 0.17 -0.55 8.46 8.04 3k2eB1 SER 260 HA -0.07 0.06 0.56 -0.75 4.49 4.28 3k2eB1 SER 260 HB2 -0.10 0.12 0.17 -0.04 3.95 4.09 3k2eB1 SER 260 HB3 -0.15 0.09 0.12 -0.04 3.93 3.95 3k2eB1 VAL 261 H -0.05 0.14 0.19 -0.55 8.24 7.97 3k2eB1 VAL 261 HA -0.04 0.12 0.40 -0.75 4.13 3.85 3k2eB1 VAL 261 HB -0.03 0.01 0.08 -0.04 2.12 2.14 3k2eB1 VAL 261 HG13 -0.02 0.01 0.07 -0.04 0.97 0.98 3k2eB1 VAL 261 HG23 -0.04 -0.00 -0.00 -0.04 0.95 0.87 3k2eB1 ASP 262 H -0.08 0.00 -0.33 -0.55 8.40 7.44 3k2eB1 ASP 262 HA -0.08 0.14 0.55 -0.75 4.63 4.48 3k2eB1 ASP 262 HB2 -0.09 0.02 -0.01 -0.04 2.71 2.59 3k2eB1 ASP 262 HB3 -0.09 0.02 0.11 -0.04 2.70 2.70 3k2eB1 ALA 263 H -0.14 0.43 -0.51 -0.55 8.40 7.64 3k2eB1 ALA 263 HA -0.32 0.17 0.79 -0.75 4.34 4.23 3k2eB1 ALA 263 HB3 -0.26 0.03 -0.07 -0.04 1.41 1.07 3k2eB1 PRO 264 HA -0.09 0.03 0.52 -0.51 4.44 4.39 3k2eB1 PRO 264 HB2 -0.03 0.18 0.02 -0.04 2.28 2.41 3k2eB1 PRO 264 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.95 3k2eB1 PRO 264 HG2 -0.22 -0.01 0.00 -0.04 2.03 1.76 3k2eB1 PRO 264 HG3 -0.31 0.01 0.06 -0.04 2.03 1.74 3k2eB1 PRO 264 HD2 -0.93 0.05 0.16 -0.04 3.68 2.92 3k2eB1 PRO 264 HD3 -0.51 0.17 0.21 -0.04 3.65 3.48 3k2eB1 ASP 265 H 0.01 0.07 0.16 -0.55 8.40 8.09 3k2eB1 ASP 265 HA 0.15 0.06 0.56 -0.75 4.63 4.65 3k2eB1 ASP 265 HB2 0.09 0.03 0.13 -0.04 2.71 2.93 3k2eB1 ASP 265 HB3 0.12 -0.03 0.03 -0.04 2.70 2.77 3k2eB1 ILE 266 H 0.41 0.21 0.00 -0.55 8.25 8.33 3k2eB1 ILE 266 HA 0.18 0.22 0.41 -0.75 4.18 4.24 3k2eB1 ILE 266 HB 0.12 -0.03 0.03 -0.04 1.89 1.96 3k2eB1 ILE 266 HG12 0.19 0.07 -0.13 -0.04 1.49 1.59 3k2eB1 ILE 266 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.04 3k2eB1 ILE 266 HG23 0.17 0.04 -0.24 -0.04 0.93 0.87 3k2eB1 ILE 266 HD13 -0.25 0.00 -0.08 -0.04 0.88 0.52