============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 4 0.840 17.061 -29.724 -13.673 -99.200 -91.000 TYR 6 0.840 11.011 -27.452 -12.154 -99.200 -91.000 TYR 21 0.840 9.851 -23.119 -9.656 -99.200 -91.000 PHE 26 1.000 6.613 -24.028 10.365 -99.200 -91.000 PHE 27 1.000 11.077 -19.392 7.232 -99.200 -91.000 TYR 31 0.840 16.135 -27.392 13.751 -99.200 -91.000 TYR 38 0.840 24.254 -25.996 10.735 -99.200 -91.000 PHE 57 1.000 17.064 -34.001 8.350 -99.200 -91.000 TYR 61 0.840 22.626 -21.295 8.464 -99.200 -91.000 TYR 68 0.840 17.021 -13.984 3.582 -99.200 -91.000 PHE 76 1.000 12.522 -26.890 -1.506 -99.200 -91.000 HIS 77 0.900 16.377 -28.137 -9.988 -99.200 -91.000 TYR 84 0.840 7.510 -40.408 10.584 -99.200 -91.000 PHE 96 1.000 16.965 -29.644 -1.259 -99.200 -91.000 PHE 101 1.000 13.406 -17.760 -7.751 -99.200 -91.000 TYR 117 0.840 29.938 -24.625 -11.592 -99.200 -91.000 PHE 118 1.000 21.754 -20.345 -10.022 -99.200 -91.000 PHE 120 1.000 16.670 -17.660 -12.973 -99.200 -91.000 HIS 125 0.900 12.853 -14.497 -14.955 -99.200 -91.000 TRP 134 1.040 -2.504 -20.504 -5.953 -99.200 -91.000 TRP6 134 1.020 -1.523 -20.784 -3.818 -99.200 -91.000 HIS 138 0.900 -5.770 -18.929 -4.364 -99.200 -91.000 TYR 155 0.840 4.929 -17.102 21.316 -99.200 -91.000 PHE 156 1.000 8.267 -8.963 17.912 -99.200 -91.000 PHE 173 1.000 25.411 -15.016 24.225 -99.200 -91.000 TRP 178 1.040 19.950 -0.325 16.869 -99.200 -91.000 TRP6 178 1.020 19.922 2.030 16.583 -99.200 -91.000 PHE 185 1.000 3.609 -1.421 28.672 -99.200 -91.000 TRP 188 1.040 13.962 -8.503 29.503 -99.200 -91.000 TRP6 188 1.020 14.120 -10.696 30.395 -99.200 -91.000 HIS 203 0.900 25.433 2.942 18.532 -99.200 -91.000 HIS 205 0.900 26.630 2.521 28.970 -99.200 -91.000 TYR 217 0.840 15.448 -18.335 28.106 -99.200 -91.000 HIS 220 0.900 16.450 -20.898 19.897 -99.200 -91.000 HIS 222 0.900 24.414 -23.962 18.552 -99.200 -91.000 PHE 232 1.000 22.073 -4.230 9.405 -99.200 -91.000 TYR 236 0.840 12.861 -16.010 10.912 -99.200 -91.000 HIS 239 0.900 5.835 -15.151 24.596 -99.200 -91.000 PHE 257 1.000 11.118 -7.198 23.785 -99.200 -91.000 HIS 258 0.900 11.509 -14.374 28.524 -99.200 -91.000 HIS 260 0.900 10.105 -18.707 26.030 -99.200 -91.000 TYR 265 0.840 3.231 -21.784 15.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjpA1 ALA 6 HA -0.02 -0.09 0.20 -0.75 4.34 3.66 3kjpA1 ALA 6 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 3kjpA1 THR 7 H -0.03 0.14 0.07 -0.55 8.28 7.91 3kjpA1 THR 7 HA -0.14 0.21 0.92 -0.75 4.39 4.62 3kjpA1 THR 7 HB -0.00 -0.04 0.12 -0.04 4.32 4.36 3kjpA1 THR 7 HG23 -0.12 -0.02 -0.14 -0.04 1.22 0.90 3kjpA1 ASN 8 H -0.21 0.28 -0.03 -0.55 8.53 8.02 3kjpA1 ASN 8 HA -0.01 0.07 0.72 -0.75 4.76 4.79 3kjpA1 ASN 8 HB2 -0.03 0.03 -0.27 -0.04 2.88 2.57 3kjpA1 ASN 8 HB3 -0.06 0.02 0.04 -0.04 2.79 2.74 3kjpA1 ASN 8 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 3kjpA1 ASN 8 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.63 3kjpA1 TYR 9 H 0.13 0.09 0.01 -0.55 8.29 7.98 3kjpA1 TYR 9 HA -0.19 0.09 0.54 -0.75 4.56 4.25 3kjpA1 TYR 9 HB2 0.04 -0.06 0.05 -0.04 3.06 3.05 3kjpA1 TYR 9 HB3 -0.54 0.05 -0.13 -0.04 2.98 2.32 3kjpA1 TYR 9 HD2 -0.22 -0.00 -0.03 -0.04 7.15 6.85 3kjpA1 TYR 9 HE2 -0.16 0.01 -0.04 -0.04 6.85 6.62 3kjpA1 ILE 10 H -0.16 0.19 0.20 -0.55 8.25 7.92 3kjpA1 ILE 10 HA -0.04 0.15 0.87 -0.75 4.18 4.40 3kjpA1 ILE 10 HB -0.07 -0.02 0.15 -0.04 1.89 1.90 3kjpA1 ILE 10 HG12 -0.07 0.09 -0.08 -0.04 1.49 1.39 3kjpA1 ILE 10 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 3kjpA1 ILE 10 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 3kjpA1 ILE 10 HD13 0.00 0.03 -0.13 -0.04 0.88 0.74 3kjpA1 TYR 11 H 0.15 0.18 0.10 -0.55 8.29 8.17 3kjpA1 TYR 11 HA 0.10 0.27 0.82 -0.75 4.56 5.00 3kjpA1 TYR 11 HB2 0.11 -0.02 0.04 -0.04 3.06 3.15 3kjpA1 TYR 11 HB3 0.15 -0.01 -0.11 -0.04 2.98 2.96 3kjpA1 TYR 11 HD2 0.14 0.01 -0.30 -0.04 7.15 6.96 3kjpA1 TYR 11 HE2 0.19 0.02 -0.17 -0.04 6.85 6.85 3kjpA1 THR 12 H 0.12 0.57 0.31 -0.55 8.28 8.73 3kjpA1 THR 12 HA 0.06 0.18 0.80 -0.75 4.39 4.68 3kjpA1 THR 12 HB 0.06 -0.03 0.07 -0.04 4.32 4.37 3kjpA1 THR 12 HG23 0.03 0.07 -0.21 -0.04 1.22 1.07 3kjpA1 PRO 13 HA -0.01 0.02 0.45 -0.51 4.44 4.39 3kjpA1 PRO 13 HB2 -0.00 -0.06 0.07 -0.04 2.28 2.25 3kjpA1 PRO 13 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.07 3kjpA1 PRO 13 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 3kjpA1 PRO 13 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 3kjpA1 PRO 13 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 3kjpA1 PRO 13 HD3 0.04 0.33 0.33 -0.04 3.65 4.31 3kjpA1 LEU 14 H -0.04 0.08 0.18 -0.55 8.37 8.03 3kjpA1 LEU 14 HA 0.01 0.17 0.26 -0.75 4.35 4.04 3kjpA1 LEU 14 HB2 -0.05 -0.10 0.03 -0.04 1.64 1.48 3kjpA1 LEU 14 HB3 -0.01 0.09 -0.08 -0.04 1.64 1.60 3kjpA1 LEU 14 HG -0.06 -0.08 0.09 -0.04 1.64 1.56 3kjpA1 LEU 14 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.68 3kjpA1 LEU 14 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 3kjpA1 ASN 15 H -0.02 -0.02 -0.34 -0.55 8.53 7.61 3kjpA1 ASN 15 HA 0.00 0.21 0.68 -0.75 4.76 4.90 3kjpA1 ASN 15 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 3kjpA1 ASN 15 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 3kjpA1 ASN 15 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 3kjpA1 ASN 15 HD22 0.00 0.06 -0.01 -0.04 7.74 7.74 3kjpA1 GLN 16 H 0.01 0.24 -0.34 -0.55 8.47 7.83 3kjpA1 GLN 16 HA 0.01 0.19 0.63 -0.75 4.36 4.44 3kjpA1 GLN 16 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 3kjpA1 GLN 16 HB3 0.01 -0.01 0.15 -0.04 2.02 2.14 3kjpA1 GLN 16 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 3kjpA1 GLN 16 HG3 0.00 -0.11 -0.12 -0.04 2.39 2.12 3kjpA1 GLN 16 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 3kjpA1 GLN 16 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3kjpA1 LEU 17 H 0.02 0.16 -0.63 -0.55 8.37 7.37 3kjpA1 LEU 17 HA 0.03 0.06 0.44 -0.75 4.35 4.13 3kjpA1 LEU 17 HB2 0.03 0.05 -0.09 -0.04 1.64 1.59 3kjpA1 LEU 17 HB3 0.04 -0.04 -0.13 -0.04 1.64 1.46 3kjpA1 LEU 17 HG 0.03 -0.00 -0.15 -0.04 1.64 1.48 3kjpA1 LEU 17 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 3kjpA1 LEU 17 HD23 0.05 0.00 -0.20 -0.04 0.89 0.70 3kjpA1 LYS 18 H 0.03 0.19 0.09 -0.55 8.42 8.18 3kjpA1 LYS 18 HA 0.02 0.13 0.80 -0.75 4.32 4.51 3kjpA1 LYS 18 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.80 3kjpA1 LYS 18 HB3 0.02 0.03 -0.01 -0.04 1.79 1.78 3kjpA1 LYS 18 HG2 0.02 0.09 -0.39 -0.04 1.46 1.13 3kjpA1 LYS 18 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 3kjpA1 LYS 18 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 3kjpA1 LYS 18 HD3 0.02 0.32 -0.05 -0.04 1.68 1.93 3kjpA1 LYS 18 HE2 0.01 0.07 -0.31 -0.04 2.99 2.72 3kjpA1 LYS 18 HE3 0.01 -0.08 -0.09 -0.04 2.99 2.79 3kjpA1 GLY 19 H 0.02 0.10 0.03 -0.55 8.43 8.04 3kjpA1 GLY 19 HA2 0.03 0.08 0.12 -0.51 4.01 3.74 3kjpA1 GLY 19 HA3 0.03 -0.04 0.20 -0.51 4.01 3.69 3kjpA1 GLY 20 H 0.03 0.48 0.42 -0.55 8.43 8.81 3kjpA1 GLY 20 HA2 0.02 -0.04 0.40 -0.51 4.01 3.88 3kjpA1 GLY 20 HA3 0.02 0.05 0.55 -0.51 4.01 4.12 3kjpA1 THR 21 H 0.03 0.27 0.15 -0.55 8.28 8.18 3kjpA1 THR 21 HA 0.02 0.18 0.92 -0.75 4.39 4.76 3kjpA1 THR 21 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 3kjpA1 THR 21 HG23 0.02 0.03 -0.28 -0.04 1.22 0.95 3kjpA1 ILE 22 H 0.02 0.24 0.18 -0.55 8.25 8.14 3kjpA1 ILE 22 HA 0.05 0.22 0.91 -0.75 4.18 4.60 3kjpA1 ILE 22 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 3kjpA1 ILE 22 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 3kjpA1 ILE 22 HG13 0.03 -0.05 -0.27 -0.04 1.21 0.87 3kjpA1 ILE 22 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.71 3kjpA1 ILE 22 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 3kjpA1 VAL 23 H 0.07 0.85 0.30 -0.55 8.24 8.91 3kjpA1 VAL 23 HA 0.03 0.22 1.02 -0.75 4.13 4.64 3kjpA1 VAL 23 HB 0.06 -0.03 0.15 -0.04 2.12 2.25 3kjpA1 VAL 23 HG13 0.04 -0.00 -0.28 -0.04 0.97 0.68 3kjpA1 VAL 23 HG23 0.09 0.03 -0.20 -0.04 0.95 0.82 3kjpA1 ASN 24 H 0.04 0.29 0.31 -0.55 8.53 8.62 3kjpA1 ASN 24 HA 0.16 0.23 0.98 -0.75 4.76 5.38 3kjpA1 ASN 24 HB2 -0.25 0.24 0.18 -0.04 2.88 3.01 3kjpA1 ASN 24 HB3 -0.00 0.03 0.08 -0.04 2.79 2.85 3kjpA1 ASN 24 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 3kjpA1 ASN 24 HD22 -0.16 0.14 0.12 -0.04 7.74 7.80 3kjpA1 VAL 25 H 0.23 0.60 0.34 -0.55 8.24 8.87 3kjpA1 VAL 25 HA 0.26 0.13 0.86 -0.75 4.13 4.63 3kjpA1 VAL 25 HB 0.06 0.06 -0.03 -0.04 2.12 2.17 3kjpA1 VAL 25 HG13 0.11 0.04 -0.27 -0.04 0.97 0.82 3kjpA1 VAL 25 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 3kjpA1 TYR 26 H 0.12 0.26 0.18 -0.55 8.29 8.30 3kjpA1 TYR 26 HA -0.18 0.33 0.99 -0.75 4.56 4.95 3kjpA1 TYR 26 HB2 -0.18 -0.09 0.04 -0.04 3.06 2.80 3kjpA1 TYR 26 HB3 -0.18 0.03 -0.06 -0.04 2.98 2.73 3kjpA1 TYR 26 HD2 -0.54 0.02 -0.09 -0.04 7.15 6.50 3kjpA1 TYR 26 HE2 -0.47 -0.02 -0.14 -0.04 6.85 6.18 3kjpA1 GLY 27 H -0.06 0.60 0.34 -0.55 8.43 8.76 3kjpA1 GLY 27 HA2 -0.11 0.09 0.51 -0.51 4.01 3.99 3kjpA1 GLY 27 HA3 -0.12 -0.02 0.29 -0.51 4.01 3.66 3kjpA1 VAL 28 H -0.06 0.66 0.44 -0.55 8.24 8.73 3kjpA1 VAL 28 HA 0.02 0.22 0.91 -0.75 4.13 4.53 3kjpA1 VAL 28 HB 0.19 -0.04 0.10 -0.04 2.12 2.32 3kjpA1 VAL 28 HG13 0.16 0.07 -0.13 -0.04 0.97 1.02 3kjpA1 VAL 28 HG23 0.17 -0.00 -0.03 -0.04 0.95 1.05 3kjpA1 VAL 29 H 0.01 0.83 0.19 -0.55 8.24 8.72 3kjpA1 VAL 29 HA 0.03 0.11 0.62 -0.75 4.13 4.13 3kjpA1 VAL 29 HB -0.04 -0.08 0.17 -0.04 2.12 2.13 3kjpA1 VAL 29 HG13 0.00 0.01 -0.32 -0.04 0.97 0.62 3kjpA1 VAL 29 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3kjpA1 LYS 30 H 0.12 0.69 0.49 -0.55 8.42 9.16 3kjpA1 LYS 30 HA 0.15 0.12 0.73 -0.75 4.32 4.57 3kjpA1 LYS 30 HB2 0.15 0.00 -0.00 -0.04 1.87 1.97 3kjpA1 LYS 30 HB3 0.14 0.05 0.06 -0.04 1.79 2.00 3kjpA1 LYS 30 HG2 0.15 -0.04 -0.22 -0.04 1.46 1.31 3kjpA1 LYS 30 HG3 0.14 0.02 0.04 -0.04 1.46 1.62 3kjpA1 LYS 30 HD2 0.10 -0.04 -0.10 -0.04 1.69 1.61 3kjpA1 LYS 30 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 3kjpA1 LYS 30 HE2 0.16 -0.01 -0.07 -0.04 2.99 3.03 3kjpA1 LYS 30 HE3 0.14 0.00 -0.05 -0.04 2.99 3.04 3kjpA1 PHE 31 H 0.22 0.33 0.29 -0.55 8.34 8.62 3kjpA1 PHE 31 HA 0.10 0.17 0.61 -0.75 4.62 4.74 3kjpA1 PHE 31 HB2 -0.00 0.13 -0.09 -0.04 3.15 3.14 3kjpA1 PHE 31 HB3 0.02 -0.09 -0.03 -0.04 3.06 2.91 3kjpA1 PHE 31 HD2 -0.07 -0.01 -0.17 -0.04 7.28 6.99 3kjpA1 PHE 31 HE2 -0.15 -0.04 -0.23 -0.04 7.38 6.92 3kjpA1 PHE 31 HZ -0.15 -0.07 -0.13 -0.04 7.32 6.93 3kjpA1 PHE 32 H -1.18 0.31 0.08 -0.55 8.34 7.00 3kjpA1 PHE 32 HA -0.55 0.24 0.59 -0.75 4.62 4.14 3kjpA1 PHE 32 HB2 -0.24 0.11 -0.01 -0.04 3.15 2.97 3kjpA1 PHE 32 HB3 -0.21 -0.05 -0.27 -0.04 3.06 2.49 3kjpA1 PHE 32 HD2 -0.23 -0.02 -0.47 -0.04 7.28 6.52 3kjpA1 PHE 32 HE2 -0.23 -0.03 -0.27 -0.04 7.38 6.80 3kjpA1 PHE 32 HZ -0.18 0.14 -0.50 -0.04 7.32 6.74 3kjpA1 LYS 33 H -0.18 0.60 0.29 -0.55 8.42 8.57 3kjpA1 LYS 33 HA -0.40 0.20 0.85 -0.75 4.32 4.21 3kjpA1 LYS 33 HB2 0.11 -0.30 0.20 -0.04 1.87 1.83 3kjpA1 LYS 33 HB3 0.06 0.18 0.05 -0.04 1.79 2.04 3kjpA1 LYS 33 HG2 0.06 0.02 -0.04 -0.04 1.46 1.46 3kjpA1 LYS 33 HG3 0.14 -0.08 -0.06 -0.04 1.46 1.41 3kjpA1 LYS 33 HD2 0.21 -0.08 -0.05 -0.04 1.69 1.72 3kjpA1 LYS 33 HD3 0.01 0.09 -0.04 -0.04 1.68 1.71 3kjpA1 LYS 33 HE2 0.15 0.03 -0.08 -0.04 2.99 3.05 3kjpA1 LYS 33 HE3 0.20 -0.04 -0.08 -0.04 2.99 3.03 3kjpA1 PRO 34 HA 0.09 0.07 0.42 -0.51 4.44 4.51 3kjpA1 PRO 34 HB2 0.14 0.10 -0.09 -0.04 2.28 2.39 3kjpA1 PRO 34 HB3 0.06 0.01 -0.03 -0.04 2.02 2.03 3kjpA1 PRO 34 HG2 0.05 0.01 -0.11 -0.04 2.03 1.93 3kjpA1 PRO 34 HG3 -0.13 0.01 -0.17 -0.04 2.03 1.69 3kjpA1 PRO 34 HD2 -0.31 0.14 0.13 -0.04 3.68 3.60 3kjpA1 PRO 34 HD3 -0.87 0.13 -0.03 -0.04 3.65 2.83 3kjpA1 PRO 35 HA -0.11 0.23 0.39 -0.51 4.44 4.44 3kjpA1 PRO 35 HB2 -0.95 -0.04 0.04 -0.04 2.28 1.28 3kjpA1 PRO 35 HB3 -0.54 -0.06 -0.00 -0.04 2.02 1.37 3kjpA1 PRO 35 HG2 -0.80 0.08 0.01 -0.04 2.03 1.27 3kjpA1 PRO 35 HG3 -0.36 0.00 0.00 -0.04 2.03 1.64 3kjpA1 PRO 35 HD2 -0.10 0.08 0.14 -0.04 3.68 3.76 3kjpA1 PRO 35 HD3 -0.10 0.12 0.19 -0.04 3.65 3.83 3kjpA1 TYR 36 H -0.10 0.39 0.41 -0.55 8.29 8.43 3kjpA1 TYR 36 HA 0.30 0.09 0.73 -0.75 4.56 4.92 3kjpA1 TYR 36 HB2 0.13 -0.05 0.07 -0.04 3.06 3.17 3kjpA1 TYR 36 HB3 0.12 0.19 -0.10 -0.04 2.98 3.15 3kjpA1 TYR 36 HD2 0.05 0.31 -0.24 -0.04 7.15 7.23 3kjpA1 TYR 36 HE2 0.02 -0.10 -0.12 -0.04 6.85 6.61 3kjpA1 LEU 37 H 0.33 0.14 0.15 -0.55 8.37 8.44 3kjpA1 LEU 37 HA -0.27 0.03 0.54 -0.75 4.35 3.90 3kjpA1 LEU 37 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 3kjpA1 LEU 37 HB3 0.05 -0.02 0.12 -0.04 1.64 1.74 3kjpA1 LEU 37 HG -0.16 0.26 -0.10 -0.04 1.64 1.60 3kjpA1 LEU 37 HD13 -0.62 -0.01 -0.13 -0.04 0.93 0.13 3kjpA1 LEU 37 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.57 3kjpA1 SER 38 H -0.09 0.55 0.27 -0.55 8.46 8.65 3kjpA1 SER 38 HA 0.18 0.11 0.58 -0.75 4.49 4.61 3kjpA1 SER 38 HB2 0.09 -0.15 0.13 -0.04 3.95 3.98 3kjpA1 SER 38 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 3kjpA1 LYS 39 H 0.06 0.09 0.13 -0.55 8.42 8.15 3kjpA1 LYS 39 HA 0.00 0.13 0.45 -0.75 4.32 4.15 3kjpA1 LYS 39 HB2 0.02 -0.07 0.11 -0.04 1.87 1.90 3kjpA1 LYS 39 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 3kjpA1 LYS 39 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 3kjpA1 LYS 39 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 3kjpA1 LYS 39 HD2 0.06 0.06 -0.03 -0.04 1.69 1.73 3kjpA1 LYS 39 HD3 0.07 -0.04 0.06 -0.04 1.68 1.73 3kjpA1 LYS 39 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 3kjpA1 LYS 39 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 3kjpA1 GLY 40 H -0.03 -0.10 -0.35 -0.55 8.43 7.41 3kjpA1 GLY 40 HA2 -0.06 0.18 0.54 -0.51 4.01 4.15 3kjpA1 GLY 40 HA3 -0.09 -0.10 0.31 -0.51 4.01 3.61 3kjpA1 THR 41 H -0.10 0.06 0.10 -0.55 8.28 7.79 3kjpA1 THR 41 HA -0.07 0.19 0.49 -0.75 4.39 4.25 3kjpA1 THR 41 HB -0.08 -0.06 0.07 -0.04 4.32 4.22 3kjpA1 THR 41 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.05 3kjpA1 ASP 42 H -0.07 -0.05 -0.15 -0.55 8.40 7.58 3kjpA1 ASP 42 HA -0.03 0.31 1.00 -0.75 4.63 5.16 3kjpA1 ASP 42 HB2 0.12 -0.01 -0.04 -0.04 2.71 2.73 3kjpA1 ASP 42 HB3 0.10 0.03 -0.00 -0.04 2.70 2.79 3kjpA1 TYR 43 H 0.15 0.56 0.26 -0.55 8.29 8.72 3kjpA1 TYR 43 HA -0.04 0.10 0.53 -0.75 4.56 4.39 3kjpA1 TYR 43 HB2 -0.04 0.11 -0.01 -0.04 3.06 3.09 3kjpA1 TYR 43 HB3 -0.11 0.02 -0.10 -0.04 2.98 2.75 3kjpA1 TYR 43 HD2 0.09 0.02 -0.33 -0.04 7.15 6.89 3kjpA1 TYR 43 HE2 0.19 0.03 -0.03 -0.04 6.85 6.99 3kjpA1 CYS 44 H -0.30 0.65 0.39 -0.55 8.50 8.68 3kjpA1 CYS 44 HA -0.37 0.33 1.03 -0.75 4.58 4.81 3kjpA1 CYS 44 HB2 -0.08 -0.07 -0.15 -0.04 2.97 2.63 3kjpA1 CYS 44 HB3 -0.92 0.02 0.02 -0.04 2.97 2.05 3kjpA1 SER 45 H -0.44 0.63 0.31 -0.55 8.46 8.41 3kjpA1 SER 45 HA -0.09 0.29 0.61 -0.75 4.49 4.54 3kjpA1 SER 45 HB2 -0.19 -0.01 -0.10 -0.04 3.95 3.61 3kjpA1 SER 45 HB3 -0.23 -0.11 0.04 -0.04 3.93 3.60 3kjpA1 VAL 46 H 0.01 0.27 0.20 -0.55 8.24 8.17 3kjpA1 VAL 46 HA -0.08 0.34 1.04 -0.75 4.13 4.68 3kjpA1 VAL 46 HB 0.14 -0.05 0.09 -0.04 2.12 2.26 3kjpA1 VAL 46 HG13 0.14 0.00 -0.18 -0.04 0.97 0.89 3kjpA1 VAL 46 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 3kjpA1 VAL 47 H 0.03 0.60 0.32 -0.55 8.24 8.64 3kjpA1 VAL 47 HA 0.09 0.27 1.06 -0.75 4.13 4.80 3kjpA1 VAL 47 HB 0.19 -0.06 0.03 -0.04 2.12 2.24 3kjpA1 VAL 47 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.82 3kjpA1 VAL 47 HG23 0.04 0.01 -0.34 -0.04 0.95 0.62 3kjpA1 THR 48 H 0.20 0.74 0.31 -0.55 8.28 8.98 3kjpA1 THR 48 HA 0.12 0.29 1.14 -0.75 4.39 5.18 3kjpA1 THR 48 HB 0.24 -0.07 0.16 -0.04 4.32 4.61 3kjpA1 THR 48 HG23 0.09 0.00 -0.22 -0.04 1.22 1.04 3kjpA1 ILE 49 H 0.07 0.59 0.33 -0.55 8.25 8.70 3kjpA1 ILE 49 HA 0.04 0.33 1.16 -0.75 4.18 4.95 3kjpA1 ILE 49 HB -0.07 -0.07 -0.05 -0.04 1.89 1.66 3kjpA1 ILE 49 HG12 0.06 0.11 0.02 -0.04 1.49 1.63 3kjpA1 ILE 49 HG13 -0.00 -0.03 -0.22 -0.04 1.21 0.91 3kjpA1 ILE 49 HG23 -0.08 -0.00 -0.36 -0.04 0.93 0.44 3kjpA1 ILE 49 HD13 -0.08 -0.00 -0.28 -0.04 0.88 0.47 3kjpA1 VAL 50 H -0.01 0.44 0.42 -0.55 8.24 8.54 3kjpA1 VAL 50 HA -0.05 0.32 0.87 -0.75 4.13 4.52 3kjpA1 VAL 50 HB 0.08 -0.00 -0.19 -0.04 2.12 1.97 3kjpA1 VAL 50 HG13 0.20 0.03 -0.05 -0.04 0.97 1.11 3kjpA1 VAL 50 HG23 0.02 0.06 -0.14 -0.04 0.95 0.85 3kjpA1 ASP 51 H -0.28 0.20 0.21 -0.55 8.40 7.99 3kjpA1 ASP 51 HA -0.67 0.25 0.82 -0.75 4.63 4.27 3kjpA1 ASP 51 HB2 -0.32 -0.02 0.25 -0.04 2.71 2.58 3kjpA1 ASP 51 HB3 -0.21 0.22 0.05 -0.04 2.70 2.72 3kjpA1 GLN 52 H -0.61 0.18 0.17 -0.55 8.47 7.67 3kjpA1 GLN 52 HA -1.51 0.19 0.42 -0.75 4.36 2.70 3kjpA1 GLN 52 HB2 -0.28 -0.05 0.10 -0.04 2.15 1.89 3kjpA1 GLN 52 HB3 -0.20 0.07 0.09 -0.04 2.02 1.94 3kjpA1 GLN 52 HG2 -0.13 0.06 0.04 -0.04 2.40 2.33 3kjpA1 GLN 52 HG3 -0.70 0.04 0.06 -0.04 2.39 1.75 3kjpA1 GLN 52 HE21 -0.16 0.01 -0.06 -0.04 6.97 6.71 3kjpA1 GLN 52 HE22 -0.09 0.06 -0.07 -0.04 7.69 7.55 3kjpA1 THR 53 H -0.26 -0.04 -0.27 -0.55 8.28 7.16 3kjpA1 THR 53 HA -0.06 0.19 0.53 -0.75 4.39 4.30 3kjpA1 THR 53 HB -0.03 0.11 0.12 -0.04 4.32 4.48 3kjpA1 THR 53 HG23 -0.08 -0.03 0.04 -0.04 1.22 1.12 3kjpA1 ASN 54 H -0.22 0.38 -0.36 -0.55 8.53 7.77 3kjpA1 ASN 54 HA 0.08 0.11 0.28 -0.75 4.76 4.47 3kjpA1 ASN 54 HB2 0.14 0.02 -0.33 -0.04 2.88 2.67 3kjpA1 ASN 54 HB3 0.09 0.08 0.16 -0.04 2.79 3.08 3kjpA1 ASN 54 HD21 0.15 -0.00 0.05 -0.04 7.03 7.19 3kjpA1 ASN 54 HD22 0.11 -0.01 0.07 -0.04 7.74 7.87 3kjpA1 VAL 55 H -0.05 -0.15 -0.42 -0.55 8.24 7.06 3kjpA1 VAL 55 HA 0.02 0.18 0.69 -0.75 4.13 4.26 3kjpA1 VAL 55 HB -0.02 -0.23 -0.20 -0.04 2.12 1.63 3kjpA1 VAL 55 HG13 0.01 0.07 -0.12 -0.04 0.97 0.90 3kjpA1 VAL 55 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 3kjpA1 LYS 56 H 0.03 0.16 0.19 -0.55 8.42 8.25 3kjpA1 LYS 56 HA 0.03 0.29 0.91 -0.75 4.32 4.79 3kjpA1 LYS 56 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.83 3kjpA1 LYS 56 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 3kjpA1 LYS 56 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 3kjpA1 LYS 56 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 3kjpA1 LYS 56 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.61 3kjpA1 LYS 56 HD3 0.08 -0.02 -0.23 -0.04 1.68 1.47 3kjpA1 LYS 56 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 3kjpA1 LYS 56 HE3 0.14 0.02 -0.05 -0.04 2.99 3.06 3kjpA1 LEU 57 H 0.04 0.62 0.31 -0.55 8.37 8.79 3kjpA1 LEU 57 HA 0.04 0.20 0.88 -0.75 4.35 4.72 3kjpA1 LEU 57 HB2 0.04 0.07 -0.15 -0.04 1.64 1.56 3kjpA1 LEU 57 HB3 0.05 -0.06 0.03 -0.04 1.64 1.61 3kjpA1 LEU 57 HG 0.07 0.00 -0.50 -0.04 1.64 1.17 3kjpA1 LEU 57 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 3kjpA1 LEU 57 HD23 0.09 -0.02 -0.20 -0.04 0.89 0.73 3kjpA1 THR 58 H 0.05 0.27 0.18 -0.55 8.28 8.23 3kjpA1 THR 58 HA 0.08 0.14 0.91 -0.75 4.39 4.77 3kjpA1 THR 58 HB 0.04 0.04 0.16 -0.04 4.32 4.52 3kjpA1 THR 58 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.02 3kjpA1 CYS 59 H 0.07 0.81 0.38 -0.55 8.50 9.21 3kjpA1 CYS 59 HA -0.00 0.20 1.04 -0.75 4.58 5.06 3kjpA1 CYS 59 HB2 0.09 0.02 0.12 -0.04 2.97 3.16 3kjpA1 CYS 59 HB3 -0.06 -0.02 -0.19 -0.04 2.97 2.66 3kjpA1 LEU 60 H -0.10 0.91 0.30 -0.55 8.37 8.93 3kjpA1 LEU 60 HA -0.28 0.10 0.81 -0.75 4.35 4.23 3kjpA1 LEU 60 HB2 -0.05 -0.01 0.27 -0.04 1.64 1.80 3kjpA1 LEU 60 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.41 3kjpA1 LEU 60 HG -0.04 0.12 -0.01 -0.04 1.64 1.67 3kjpA1 LEU 60 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3kjpA1 LEU 60 HD23 -0.04 0.00 -0.22 -0.04 0.89 0.59 3kjpA1 LEU 61 H -0.51 0.68 0.29 -0.55 8.37 8.28 3kjpA1 LEU 61 HA -0.55 -0.02 1.00 -0.75 4.35 4.03 3kjpA1 LEU 61 HB2 -0.44 0.04 0.14 -0.04 1.64 1.34 3kjpA1 LEU 61 HB3 -0.71 0.01 -0.03 -0.04 1.64 0.88 3kjpA1 LEU 61 HG -0.36 0.09 -0.26 -0.04 1.64 1.07 3kjpA1 LEU 61 HD13 -0.42 0.00 -0.13 -0.04 0.93 0.35 3kjpA1 LEU 61 HD23 -0.79 0.00 -0.35 -0.04 0.89 -0.29 3kjpA1 PHE 62 H -0.21 0.16 0.24 -0.55 8.34 7.98 3kjpA1 PHE 62 HA -0.15 0.42 1.07 -0.75 4.62 5.20 3kjpA1 PHE 62 HB2 -0.12 -0.02 0.06 -0.04 3.15 3.03 3kjpA1 PHE 62 HB3 -0.10 -0.03 -0.02 -0.04 3.06 2.87 3kjpA1 PHE 62 HD2 -0.14 0.08 -0.08 -0.04 7.28 7.10 3kjpA1 PHE 62 HE2 -0.11 0.01 -0.09 -0.04 7.38 7.14 3kjpA1 PHE 62 HZ -0.09 -0.00 -0.09 -0.04 7.32 7.10 3kjpA1 SER 63 H 0.08 0.56 0.21 -0.55 8.46 8.77 3kjpA1 SER 63 HA 0.04 0.08 0.56 -0.75 4.49 4.41 3kjpA1 SER 63 HB2 -0.02 0.16 -0.16 -0.04 3.95 3.90 3kjpA1 SER 63 HB3 -0.02 0.08 -0.20 -0.04 3.93 3.75 3kjpA1 GLY 64 H 0.06 0.18 0.13 -0.55 8.43 8.26 3kjpA1 GLY 64 HA2 0.10 0.15 0.57 -0.51 4.01 4.31 3kjpA1 GLY 64 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 3kjpA1 ASN 65 H 0.08 0.05 -0.23 -0.55 8.53 7.88 3kjpA1 ASN 65 HA 0.13 0.22 0.96 -0.75 4.76 5.32 3kjpA1 ASN 65 HB2 0.04 -0.01 0.08 -0.04 2.88 2.95 3kjpA1 ASN 65 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.73 3kjpA1 ASN 65 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 3kjpA1 ASN 65 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.73 3kjpA1 TYR 66 H -0.03 0.23 0.08 -0.55 8.29 8.02 3kjpA1 TYR 66 HA -0.52 0.08 0.27 -0.75 4.56 3.63 3kjpA1 TYR 66 HB2 -1.08 0.04 0.09 -0.04 3.06 2.06 3kjpA1 TYR 66 HB3 -0.30 -0.05 0.11 -0.04 2.98 2.70 3kjpA1 TYR 66 HD2 -0.46 -0.03 -0.23 -0.04 7.15 6.38 3kjpA1 TYR 66 HE2 -0.02 0.11 -0.04 -0.04 6.85 6.86 3kjpA1 GLU 67 H 0.07 0.04 -0.19 -0.55 8.60 7.97 3kjpA1 GLU 67 HA 0.03 0.18 0.33 -0.75 4.29 4.08 3kjpA1 GLU 67 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 3kjpA1 GLU 67 HB3 0.07 0.01 0.05 -0.04 1.99 2.09 3kjpA1 GLU 67 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 3kjpA1 GLU 67 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 3kjpA1 ALA 68 H -0.03 0.30 -0.48 -0.55 8.40 7.64 3kjpA1 ALA 68 HA -0.03 0.02 0.45 -0.75 4.34 4.03 3kjpA1 ALA 68 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 3kjpA1 LEU 69 H -0.15 0.33 -0.38 -0.55 8.37 7.62 3kjpA1 LEU 69 HA -0.09 0.05 0.48 -0.75 4.35 4.04 3kjpA1 LEU 69 HB2 -0.32 0.16 -0.00 -0.04 1.64 1.44 3kjpA1 LEU 69 HB3 -0.23 0.02 -0.04 -0.04 1.64 1.35 3kjpA1 LEU 69 HG -0.15 -0.04 -0.22 -0.04 1.64 1.19 3kjpA1 LEU 69 HD13 -0.21 -0.00 -0.30 -0.04 0.93 0.38 3kjpA1 LEU 69 HD23 -0.24 -0.01 -0.37 -0.04 0.89 0.23 3kjpA1 PRO 70 HA -0.09 -0.01 0.27 -0.51 4.44 4.10 3kjpA1 PRO 70 HB2 -0.06 0.00 -0.10 -0.04 2.28 2.08 3kjpA1 PRO 70 HB3 0.08 0.01 -0.13 -0.04 2.02 1.94 3kjpA1 PRO 70 HG2 0.00 0.02 -0.08 -0.04 2.03 1.93 3kjpA1 PRO 70 HG3 0.12 0.03 -0.05 -0.04 2.03 2.08 3kjpA1 PRO 70 HD2 -0.15 0.11 0.05 -0.04 3.68 3.64 3kjpA1 PRO 70 HD3 -0.08 0.12 0.10 -0.04 3.65 3.74 3kjpA1 ILE 71 H -0.22 0.13 -0.02 -0.55 8.25 7.60 3kjpA1 ILE 71 HA -0.29 0.18 0.52 -0.75 4.18 3.84 3kjpA1 ILE 71 HB -0.31 -0.04 0.09 -0.04 1.89 1.60 3kjpA1 ILE 71 HG12 -0.13 0.07 -0.08 -0.04 1.49 1.31 3kjpA1 ILE 71 HG13 -0.18 0.05 -0.05 -0.04 1.21 0.99 3kjpA1 ILE 71 HG23 -0.42 -0.01 -0.07 -0.04 0.93 0.39 3kjpA1 ILE 71 HD13 -0.13 -0.02 -0.23 -0.04 0.88 0.45 3kjpA1 ILE 72 H -0.35 0.45 -0.16 -0.55 8.25 7.64 3kjpA1 ILE 72 HA -0.45 0.06 0.63 -0.75 4.18 3.67 3kjpA1 ILE 72 HB -0.75 0.08 -0.10 -0.04 1.89 1.07 3kjpA1 ILE 72 HG12 -0.30 0.00 -0.26 -0.04 1.49 0.89 3kjpA1 ILE 72 HG13 -0.26 -0.10 -0.50 -0.04 1.21 0.30 3kjpA1 ILE 72 HG23 -1.09 -0.01 -0.29 -0.04 0.93 -0.51 3kjpA1 ILE 72 HD13 -0.17 0.01 -0.20 -0.04 0.88 0.47 3kjpA1 TYR 73 H -0.20 0.08 0.11 -0.55 8.29 7.72 3kjpA1 TYR 73 HA 0.15 0.25 0.82 -0.75 4.56 5.03 3kjpA1 TYR 73 HB2 0.01 -0.03 0.02 -0.04 3.06 3.01 3kjpA1 TYR 73 HB3 0.09 -0.01 -0.00 -0.04 2.98 3.02 3kjpA1 TYR 73 HD2 0.05 0.02 -0.10 -0.04 7.15 7.09 3kjpA1 TYR 73 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 3kjpA1 LYS 74 H -0.08 0.09 0.07 -0.55 8.42 7.95 3kjpA1 LYS 74 HA 0.50 0.13 0.43 -0.75 4.32 4.62 3kjpA1 LYS 74 HB2 0.21 0.08 0.11 -0.04 1.87 2.23 3kjpA1 LYS 74 HB3 0.24 0.13 -0.16 -0.04 1.79 1.95 3kjpA1 LYS 74 HG2 0.13 -0.19 -0.15 -0.04 1.46 1.21 3kjpA1 LYS 74 HG3 0.10 0.10 -0.23 -0.04 1.46 1.39 3kjpA1 LYS 74 HD2 0.08 -0.09 -0.05 -0.04 1.69 1.59 3kjpA1 LYS 74 HD3 0.11 0.12 -0.02 -0.04 1.68 1.85 3kjpA1 LYS 74 HE2 0.11 0.08 -0.10 -0.04 2.99 3.04 3kjpA1 LYS 74 HE3 0.09 -0.11 -0.09 -0.04 2.99 2.84 3kjpA1 ASN 75 H 0.32 0.15 0.09 -0.55 8.53 8.54 3kjpA1 ASN 75 HA 0.16 0.01 0.35 -0.75 4.76 4.53 3kjpA1 ASN 75 HB2 0.17 0.01 0.07 -0.04 2.88 3.08 3kjpA1 ASN 75 HB3 0.16 0.15 0.04 -0.04 2.79 3.10 3kjpA1 ASN 75 HD21 0.17 -0.03 0.05 -0.04 7.03 7.17 3kjpA1 ASN 75 HD22 0.17 0.02 0.05 -0.04 7.74 7.94 3kjpA1 GLY 76 H 0.09 0.70 0.31 -0.55 8.43 8.98 3kjpA1 GLY 76 HA2 0.09 0.03 0.35 -0.51 4.01 3.97 3kjpA1 GLY 76 HA3 0.08 0.15 0.69 -0.51 4.01 4.42 3kjpA1 ASP 77 H 0.00 0.35 -0.25 -0.55 8.40 7.96 3kjpA1 ASP 77 HA 0.02 -0.01 0.52 -0.75 4.63 4.41 3kjpA1 ASP 77 HB2 -0.15 0.00 0.10 -0.04 2.71 2.62 3kjpA1 ASP 77 HB3 -0.11 0.04 0.01 -0.04 2.70 2.61 3kjpA1 ILE 78 H 0.06 0.63 0.25 -0.55 8.25 8.65 3kjpA1 ILE 78 HA 0.01 0.21 1.10 -0.75 4.18 4.75 3kjpA1 ILE 78 HB 0.13 -0.02 0.03 -0.04 1.89 1.98 3kjpA1 ILE 78 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 3kjpA1 ILE 78 HG13 0.05 0.08 -0.18 -0.04 1.21 1.12 3kjpA1 ILE 78 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 3kjpA1 ILE 78 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.76 3kjpA1 VAL 79 H -0.10 0.62 0.34 -0.55 8.24 8.55 3kjpA1 VAL 79 HA -0.12 0.36 1.24 -0.75 4.13 4.86 3kjpA1 VAL 79 HB -0.58 0.02 -0.09 -0.04 2.12 1.42 3kjpA1 VAL 79 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.51 3kjpA1 VAL 79 HG23 -0.64 -0.01 -0.21 -0.04 0.95 0.05 3kjpA1 ARG 80 H -0.27 0.59 0.37 -0.55 8.46 8.59 3kjpA1 ARG 80 HA -0.82 0.22 1.01 -0.75 4.34 4.00 3kjpA1 ARG 80 HB2 -0.98 -0.01 0.00 -0.04 1.90 0.87 3kjpA1 ARG 80 HB3 -0.35 -0.06 0.19 -0.04 1.80 1.53 3kjpA1 ARG 80 HG2 -0.42 0.13 -0.13 -0.04 1.67 1.21 3kjpA1 ARG 80 HG3 -0.91 -0.06 -0.06 -0.04 1.67 0.59 3kjpA1 ARG 80 HD2 -0.47 -0.04 -0.11 -0.04 3.22 2.56 3kjpA1 ARG 80 HD3 -1.15 -0.01 -0.22 -0.04 3.22 1.80 3kjpA1 PHE 81 H -0.15 0.81 0.31 -0.55 8.34 8.75 3kjpA1 PHE 81 HA -0.35 0.30 1.19 -0.75 4.62 5.00 3kjpA1 PHE 81 HB2 0.03 -0.09 0.05 -0.04 3.15 3.10 3kjpA1 PHE 81 HB3 0.08 0.05 -0.12 -0.04 3.06 3.03 3kjpA1 PHE 81 HD2 -0.03 0.08 -0.17 -0.04 7.28 7.12 3kjpA1 PHE 81 HE2 0.00 -0.00 -0.17 -0.04 7.38 7.17 3kjpA1 PHE 81 HZ -0.01 0.01 -0.18 -0.04 7.32 7.10 3kjpA1 HIS 82 H -0.34 0.85 0.41 -0.55 8.41 8.79 3kjpA1 HIS 82 HA -0.04 0.08 1.03 -0.75 4.63 4.94 3kjpA1 HIS 82 HB2 -0.22 0.06 0.16 -0.04 3.26 3.22 3kjpA1 HIS 82 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 3kjpA1 HIS 82 HD2 -0.02 0.12 -0.15 -0.04 6.97 6.88 3kjpA1 HIS 82 HE1 -0.69 -0.04 -0.05 -0.04 7.75 6.92 3kjpA1 ARG 83 H 0.08 0.16 0.11 -0.55 8.46 8.26 3kjpA1 ARG 83 HA 0.08 0.02 0.27 -0.75 4.34 3.95 3kjpA1 ARG 83 HB2 0.06 0.16 -0.34 -0.04 1.90 1.74 3kjpA1 ARG 83 HB3 0.11 -0.01 0.02 -0.04 1.80 1.89 3kjpA1 ARG 83 HG2 0.06 0.04 -0.05 -0.04 1.67 1.68 3kjpA1 ARG 83 HG3 0.06 -0.08 -0.06 -0.04 1.67 1.55 3kjpA1 ARG 83 HD2 0.05 0.34 -0.33 -0.04 3.22 3.24 3kjpA1 ARG 83 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.16 3kjpA1 LEU 84 H 0.14 0.67 0.12 -0.55 8.37 8.76 3kjpA1 LEU 84 HA 0.20 0.16 0.79 -0.75 4.35 4.75 3kjpA1 LEU 84 HB2 0.30 -0.03 -0.18 -0.04 1.64 1.69 3kjpA1 LEU 84 HB3 0.18 -0.04 -0.06 -0.04 1.64 1.68 3kjpA1 LEU 84 HG 0.10 0.12 -0.26 -0.04 1.64 1.56 3kjpA1 LEU 84 HD13 0.02 0.00 -0.23 -0.04 0.93 0.68 3kjpA1 LEU 84 HD23 0.24 -0.02 -0.21 -0.04 0.89 0.86 3kjpA1 LYS 85 H 0.06 0.63 0.27 -0.55 8.42 8.82 3kjpA1 LYS 85 HA 0.05 0.17 0.87 -0.75 4.32 4.65 3kjpA1 LYS 85 HB2 0.04 -0.06 0.01 -0.04 1.87 1.81 3kjpA1 LYS 85 HB3 0.03 0.07 0.04 -0.04 1.79 1.88 3kjpA1 LYS 85 HG2 0.03 0.00 -0.38 -0.04 1.46 1.07 3kjpA1 LYS 85 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 3kjpA1 LYS 85 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 3kjpA1 LYS 85 HD3 0.02 0.00 -0.10 -0.04 1.68 1.56 3kjpA1 LYS 85 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 3kjpA1 LYS 85 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 3kjpA1 ILE 86 H 0.04 0.80 0.42 -0.55 8.25 8.96 3kjpA1 ILE 86 HA 0.04 0.25 0.96 -0.75 4.18 4.68 3kjpA1 ILE 86 HB 0.04 0.10 0.17 -0.04 1.89 2.16 3kjpA1 ILE 86 HG12 0.06 0.04 -0.12 -0.04 1.49 1.42 3kjpA1 ILE 86 HG13 0.05 -0.07 -0.12 -0.04 1.21 1.04 3kjpA1 ILE 86 HG23 0.04 -0.05 -0.35 -0.04 0.93 0.53 3kjpA1 ILE 86 HD13 0.07 0.02 -0.31 -0.04 0.88 0.62 3kjpA1 GLN 87 H 0.04 0.75 0.36 -0.55 8.47 9.08 3kjpA1 GLN 87 HA 0.04 -0.01 0.88 -0.75 4.36 4.51 3kjpA1 GLN 87 HB2 0.05 -0.03 0.12 -0.04 2.15 2.25 3kjpA1 GLN 87 HB3 0.03 0.03 -0.08 -0.04 2.02 1.96 3kjpA1 GLN 87 HG2 0.03 0.09 -0.13 -0.04 2.40 2.35 3kjpA1 GLN 87 HG3 0.05 -0.01 -0.22 -0.04 2.39 2.16 3kjpA1 GLN 87 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.82 3kjpA1 GLN 87 HE22 0.00 -0.00 -0.16 -0.04 7.69 7.49 3kjpA1 VAL 88 H 0.06 0.19 0.16 -0.55 8.24 8.10 3kjpA1 VAL 88 HA 0.07 0.31 0.90 -0.75 4.13 4.66 3kjpA1 VAL 88 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 3kjpA1 VAL 88 HG13 0.02 -0.02 -0.37 -0.04 0.97 0.56 3kjpA1 VAL 88 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 3kjpA1 TYR 89 H 0.14 1.22 0.25 -0.55 8.29 9.36 3kjpA1 TYR 89 HA 0.01 0.10 0.91 -0.75 4.56 4.83 3kjpA1 TYR 89 HB2 0.02 -0.00 -0.10 -0.04 3.06 2.93 3kjpA1 TYR 89 HB3 0.02 0.08 0.09 -0.04 2.98 3.13 3kjpA1 TYR 89 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 3kjpA1 TYR 89 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 3kjpA1 LYS 90 H -0.28 0.17 0.09 -0.55 8.42 7.85 3kjpA1 LYS 90 HA -0.19 0.03 0.34 -0.75 4.32 3.75 3kjpA1 LYS 90 HB2 -0.24 0.15 0.02 -0.04 1.87 1.76 3kjpA1 LYS 90 HB3 -0.19 0.03 0.14 -0.04 1.79 1.73 3kjpA1 LYS 90 HG2 -0.56 -0.01 0.06 -0.04 1.46 0.91 3kjpA1 LYS 90 HG3 -1.62 -0.03 -0.17 -0.04 1.46 -0.40 3kjpA1 LYS 90 HD2 -0.20 0.02 0.01 -0.04 1.69 1.48 3kjpA1 LYS 90 HD3 -0.31 -0.00 -0.01 -0.04 1.68 1.32 3kjpA1 LYS 90 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.75 3kjpA1 LYS 90 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.86 3kjpA1 LYS 91 H -0.05 0.06 -0.18 -0.55 8.42 7.70 3kjpA1 LYS 91 HA -0.01 -0.02 0.19 -0.75 4.32 3.72 3kjpA1 LYS 91 HB2 -0.03 -0.08 -0.17 -0.04 1.87 1.56 3kjpA1 LYS 91 HB3 -0.02 0.19 0.02 -0.04 1.79 1.94 3kjpA1 LYS 91 HG2 -0.00 0.01 0.18 -0.04 1.46 1.61 3kjpA1 LYS 91 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 3kjpA1 LYS 91 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3kjpA1 LYS 91 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3kjpA1 LYS 91 HE2 0.00 -0.01 0.06 -0.04 2.99 3.00 3kjpA1 LYS 91 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 3kjpA1 GLU 92 H 0.02 0.33 -0.96 -0.55 8.60 7.44 3kjpA1 GLU 92 HA 0.03 0.14 0.98 -0.75 4.29 4.68 3kjpA1 GLU 92 HB2 0.08 0.22 0.14 -0.04 2.09 2.49 3kjpA1 GLU 92 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 3kjpA1 GLU 92 HG2 0.01 0.13 -0.17 -0.04 2.34 2.27 3kjpA1 GLU 92 HG3 0.03 -0.06 0.02 -0.04 2.34 2.28 3kjpA1 THR 93 H 0.04 0.18 0.15 -0.55 8.28 8.10 3kjpA1 THR 93 HA 0.05 0.18 0.73 -0.75 4.39 4.60 3kjpA1 THR 93 HB 0.04 0.01 -0.05 -0.04 4.32 4.29 3kjpA1 THR 93 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 3kjpA1 GLN 94 H 0.06 0.69 0.43 -0.55 8.47 9.11 3kjpA1 GLN 94 HA 0.05 0.17 0.95 -0.75 4.36 4.76 3kjpA1 GLN 94 HB2 0.02 0.09 0.09 -0.04 2.15 2.32 3kjpA1 GLN 94 HB3 0.06 0.00 -0.08 -0.04 2.02 1.96 3kjpA1 GLN 94 HG2 0.10 0.01 -0.10 -0.04 2.40 2.37 3kjpA1 GLN 94 HG3 0.04 -0.07 -0.13 -0.04 2.39 2.18 3kjpA1 GLN 94 HE21 -0.23 -0.05 -0.07 -0.04 6.97 6.57 3kjpA1 GLN 94 HE22 0.01 0.04 -0.08 -0.04 7.69 7.62 3kjpA1 GLY 95 H 0.03 0.64 0.37 -0.55 8.43 8.93 3kjpA1 GLY 95 HA2 0.04 0.33 0.99 -0.51 4.01 4.86 3kjpA1 GLY 95 HA3 0.05 -0.05 0.28 -0.51 4.01 3.79 3kjpA1 ILE 96 H 0.00 0.63 0.36 -0.55 8.25 8.69 3kjpA1 ILE 96 HA -0.11 0.32 0.79 -0.75 4.18 4.42 3kjpA1 ILE 96 HB 0.01 -0.02 -0.12 -0.04 1.89 1.73 3kjpA1 ILE 96 HG12 0.06 0.15 0.10 -0.04 1.49 1.76 3kjpA1 ILE 96 HG13 0.09 0.23 0.30 -0.04 1.21 1.80 3kjpA1 ILE 96 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 3kjpA1 ILE 96 HD13 0.11 -0.04 0.00 -0.04 0.88 0.91 3kjpA1 THR 97 H -0.20 0.29 0.36 -0.55 8.28 8.18 3kjpA1 THR 97 HA -0.35 0.07 0.61 -0.75 4.39 3.96 3kjpA1 THR 97 HB -0.16 0.12 0.11 -0.04 4.32 4.34 3kjpA1 THR 97 HG23 -1.04 0.04 0.11 -0.04 1.22 0.28 3kjpA1 SER 98 H 0.11 0.38 0.41 -0.55 8.46 8.82 3kjpA1 SER 98 HA 0.03 0.10 0.79 -0.75 4.49 4.66 3kjpA1 SER 98 HB2 0.07 -0.08 -0.04 -0.04 3.95 3.85 3kjpA1 SER 98 HB3 0.10 0.19 -0.01 -0.04 3.93 4.17 3kjpA1 SER 99 H 0.04 0.10 0.14 -0.55 8.46 8.19 3kjpA1 SER 99 HA 0.05 0.00 0.47 -0.75 4.49 4.26 3kjpA1 SER 99 HB2 0.03 0.01 0.12 -0.04 3.95 4.08 3kjpA1 SER 99 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3kjpA1 GLY 100 H 0.07 0.09 0.23 -0.55 8.43 8.27 3kjpA1 GLY 100 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 3kjpA1 GLY 100 HA3 0.06 0.06 0.48 -0.51 4.01 4.10 3kjpA1 PHE 101 H 0.18 0.24 -0.09 -0.55 8.34 8.13 3kjpA1 PHE 101 HA -0.00 0.23 0.50 -0.75 4.62 4.60 3kjpA1 PHE 101 HB2 -0.05 -0.00 0.32 -0.04 3.15 3.37 3kjpA1 PHE 101 HB3 -0.06 -0.10 0.16 -0.04 3.06 3.02 3kjpA1 PHE 101 HD2 -0.13 0.10 -0.17 -0.04 7.28 7.04 3kjpA1 PHE 101 HE2 -0.43 -0.03 -0.16 -0.04 7.38 6.72 3kjpA1 PHE 101 HZ -1.53 -0.04 -0.14 -0.04 7.32 5.56 3kjpA1 ALA 102 H -0.80 0.46 0.39 -0.55 8.40 7.91 3kjpA1 ALA 102 HA -0.29 0.14 0.78 -0.75 4.34 4.22 3kjpA1 ALA 102 HB3 -0.13 -0.00 0.02 -0.04 1.41 1.26 3kjpA1 SER 103 H -0.28 0.23 0.22 -0.55 8.46 8.09 3kjpA1 SER 103 HA -0.27 0.37 1.13 -0.75 4.49 4.97 3kjpA1 SER 103 HB2 0.23 0.03 0.08 -0.04 3.95 4.25 3kjpA1 SER 103 HB3 -0.15 -0.03 -0.17 -0.04 3.93 3.53 3kjpA1 LEU 104 H -0.26 0.49 0.40 -0.55 8.37 8.45 3kjpA1 LEU 104 HA -0.51 0.30 0.84 -0.75 4.35 4.23 3kjpA1 LEU 104 HB2 -0.29 -0.08 0.11 -0.04 1.64 1.34 3kjpA1 LEU 104 HB3 -0.78 -0.00 -0.02 -0.04 1.64 0.80 3kjpA1 LEU 104 HG -0.38 -0.04 -0.21 -0.04 1.64 0.96 3kjpA1 LEU 104 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 3kjpA1 LEU 104 HD23 -0.96 0.05 -0.13 -0.04 0.89 -0.20 3kjpA1 THR 105 H -0.55 0.50 0.39 -0.55 8.28 8.07 3kjpA1 THR 105 HA -0.26 0.33 1.19 -0.75 4.39 4.89 3kjpA1 THR 105 HB -0.33 0.08 0.11 -0.04 4.32 4.14 3kjpA1 THR 105 HG23 -0.21 0.00 -0.10 -0.04 1.22 0.87 3kjpA1 PHE 106 H 0.04 0.69 0.39 -0.55 8.34 8.91 3kjpA1 PHE 106 HA -0.07 0.22 0.93 -0.75 4.62 4.94 3kjpA1 PHE 106 HB2 -0.04 0.00 -0.04 -0.04 3.15 3.03 3kjpA1 PHE 106 HB3 -0.04 0.04 0.04 -0.04 3.06 3.06 3kjpA1 PHE 106 HD2 -0.05 0.05 -0.31 -0.04 7.28 6.93 3kjpA1 PHE 106 HE2 -0.08 0.01 -0.22 -0.04 7.38 7.04 3kjpA1 PHE 106 HZ 0.08 -0.03 -0.14 -0.04 7.32 7.19 3kjpA1 GLU 107 H 0.13 0.16 0.19 -0.55 8.60 8.54 3kjpA1 GLU 107 HA 0.06 0.01 0.51 -0.75 4.29 4.11 3kjpA1 GLU 107 HB2 0.06 0.17 0.14 -0.04 2.09 2.41 3kjpA1 GLU 107 HB3 0.05 -0.07 0.09 -0.04 1.99 2.02 3kjpA1 GLU 107 HG2 0.06 -0.03 0.08 -0.04 2.34 2.41 3kjpA1 GLU 107 HG3 0.06 0.01 0.12 -0.04 2.34 2.49 3kjpA1 GLY 108 H 0.05 0.09 0.09 -0.55 8.43 8.11 3kjpA1 GLY 108 HA2 0.05 0.13 0.67 -0.51 4.01 4.34 3kjpA1 GLY 108 HA3 0.05 0.48 0.33 -0.51 4.01 4.37 3kjpA1 THR 109 H 0.04 -0.01 -0.16 -0.55 8.28 7.61 3kjpA1 THR 109 HA 0.03 0.19 0.76 -0.75 4.39 4.61 3kjpA1 THR 109 HB 0.02 0.11 -0.02 -0.04 4.32 4.39 3kjpA1 THR 109 HG23 0.03 0.00 -0.03 -0.04 1.22 1.19 3kjpA1 LEU 110 H 0.02 0.17 0.13 -0.55 8.37 8.14 3kjpA1 LEU 110 HA 0.01 0.00 0.35 -0.75 4.35 3.96 3kjpA1 LEU 110 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 3kjpA1 LEU 110 HB3 0.01 0.01 -0.05 -0.04 1.64 1.56 3kjpA1 LEU 110 HG 0.01 0.10 0.00 -0.04 1.64 1.71 3kjpA1 LEU 110 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3kjpA1 LEU 110 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 3kjpA1 GLY 111 H 0.00 0.12 0.14 -0.55 8.43 8.14 3kjpA1 GLY 111 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 3kjpA1 GLY 111 HA3 0.01 0.09 0.48 -0.51 4.01 4.07 3kjpA1 ALA 112 H 0.01 0.39 -0.40 -0.55 8.40 7.85 3kjpA1 ALA 112 HA 0.02 0.05 0.43 -0.75 4.34 4.09 3kjpA1 ALA 112 HB3 0.03 -0.01 0.03 -0.04 1.41 1.41 3kjpA1 PRO 113 HA 0.05 0.05 0.40 -0.51 4.44 4.42 3kjpA1 PRO 113 HB2 0.05 -0.03 0.01 -0.04 2.28 2.26 3kjpA1 PRO 113 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 3kjpA1 PRO 113 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3kjpA1 PRO 113 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3kjpA1 PRO 113 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 3kjpA1 PRO 113 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 3kjpA1 ILE 114 H 0.07 0.15 0.07 -0.55 8.25 8.00 3kjpA1 ILE 114 HA 0.10 0.17 0.85 -0.75 4.18 4.55 3kjpA1 ILE 114 HB -0.08 -0.04 0.19 -0.04 1.89 1.91 3kjpA1 ILE 114 HG12 -0.11 0.07 -0.09 -0.04 1.49 1.32 3kjpA1 ILE 114 HG13 -0.04 0.15 -0.19 -0.04 1.21 1.09 3kjpA1 ILE 114 HG23 -0.22 -0.02 -0.07 -0.04 0.93 0.58 3kjpA1 ILE 114 HD13 -0.24 -0.03 -0.01 -0.04 0.88 0.55 3kjpA1 ILE 115 H 0.14 0.24 -0.10 -0.55 8.25 7.98 3kjpA1 ILE 115 HA 0.07 0.22 0.90 -0.75 4.18 4.62 3kjpA1 ILE 115 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 3kjpA1 ILE 115 HG12 0.07 0.07 -0.14 -0.04 1.49 1.45 3kjpA1 ILE 115 HG13 0.07 -0.19 -0.47 -0.04 1.21 0.58 3kjpA1 ILE 115 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 3kjpA1 ILE 115 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 3kjpA1 PRO 116 HA -1.04 0.15 0.47 -0.51 4.44 3.51 3kjpA1 PRO 116 HB2 -0.77 0.03 -0.08 -0.04 2.28 1.42 3kjpA1 PRO 116 HB3 -0.65 -0.03 -0.01 -0.04 2.02 1.29 3kjpA1 PRO 116 HG2 -0.26 0.05 0.08 -0.04 2.03 1.86 3kjpA1 PRO 116 HG3 -0.81 0.01 0.01 -0.04 2.03 1.20 3kjpA1 PRO 116 HD2 -0.07 0.09 0.20 -0.04 3.68 3.86 3kjpA1 PRO 116 HD3 -0.13 0.14 0.03 -0.04 3.65 3.65 3kjpA1 ARG 117 H -0.62 0.51 0.45 -0.55 8.46 8.26 3kjpA1 ARG 117 HA -0.25 0.16 0.95 -0.75 4.34 4.45 3kjpA1 ARG 117 HB2 -0.31 -0.05 0.25 -0.04 1.90 1.75 3kjpA1 ARG 117 HB3 -0.19 -0.02 0.08 -0.04 1.80 1.63 3kjpA1 ARG 117 HG2 -0.11 0.01 -0.09 -0.04 1.67 1.44 3kjpA1 ARG 117 HG3 -0.20 0.21 0.11 -0.04 1.67 1.75 3kjpA1 ARG 117 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 3kjpA1 ARG 117 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 3kjpA1 THR 118 H -0.24 0.38 0.23 -0.55 8.28 8.10 3kjpA1 THR 118 HA -0.25 0.10 0.58 -0.75 4.39 4.06 3kjpA1 THR 118 HB -0.52 0.12 0.01 -0.04 4.32 3.88 3kjpA1 THR 118 HG23 -0.70 0.02 -0.22 -0.04 1.22 0.28 3kjpA1 SER 119 H -0.13 0.21 0.17 -0.55 8.46 8.16 3kjpA1 SER 119 HA -0.06 0.16 0.72 -0.75 4.49 4.56 3kjpA1 SER 119 HB2 -0.02 -0.10 0.00 -0.04 3.95 3.79 3kjpA1 SER 119 HB3 -0.05 0.17 0.03 -0.04 3.93 4.04 3kjpA1 SER 120 H -0.12 0.01 -0.08 -0.55 8.46 7.72 3kjpA1 SER 120 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 3kjpA1 SER 120 HB2 -0.06 0.01 -0.06 -0.04 3.95 3.80 3kjpA1 SER 120 HB3 0.13 0.10 -0.17 -0.04 3.93 3.95 3kjpA1 LYS 121 H 0.05 0.07 0.18 -0.55 8.42 8.16 3kjpA1 LYS 121 HA -0.10 0.16 0.52 -0.75 4.32 4.15 3kjpA1 LYS 121 HB2 -0.07 0.03 0.12 -0.04 1.87 1.92 3kjpA1 LYS 121 HB3 -0.08 -0.06 0.14 -0.04 1.79 1.75 3kjpA1 LYS 121 HG2 -1.14 -0.01 -0.14 -0.04 1.46 0.12 3kjpA1 LYS 121 HG3 -0.30 0.03 0.06 -0.04 1.46 1.21 3kjpA1 LYS 121 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 3kjpA1 LYS 121 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 3kjpA1 LYS 121 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 3kjpA1 LYS 121 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 3kjpA1 TYR 122 H 0.18 0.06 0.00 -0.55 8.29 7.99 3kjpA1 TYR 122 HA -0.01 0.22 0.89 -0.75 4.56 4.91 3kjpA1 TYR 122 HB2 0.06 -0.03 0.08 -0.04 3.06 3.12 3kjpA1 TYR 122 HB3 0.03 0.02 -0.04 -0.04 2.98 2.94 3kjpA1 TYR 122 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 3kjpA1 TYR 122 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 3kjpA1 PHE 123 H -0.18 0.30 0.06 -0.55 8.34 7.97 3kjpA1 PHE 123 HA 0.10 0.08 0.57 -0.75 4.62 4.62 3kjpA1 PHE 123 HB2 -0.02 0.01 -0.05 -0.04 3.15 3.05 3kjpA1 PHE 123 HB3 -0.02 0.04 -0.34 -0.04 3.06 2.70 3kjpA1 PHE 123 HD2 -0.01 0.10 -0.50 -0.04 7.28 6.82 3kjpA1 PHE 123 HE2 -0.21 0.02 -0.13 -0.04 7.38 7.02 3kjpA1 PHE 123 HZ -0.18 0.03 -0.07 -0.04 7.32 7.06 3kjpA1 ASN 124 H 0.28 0.13 0.07 -0.55 8.53 8.46 3kjpA1 ASN 124 HA 0.18 0.09 0.53 -0.75 4.76 4.80 3kjpA1 ASN 124 HB2 0.33 0.03 0.04 -0.04 2.88 3.24 3kjpA1 ASN 124 HB3 0.25 -0.00 0.07 -0.04 2.79 3.07 3kjpA1 ASN 124 HD21 0.21 0.02 -0.06 -0.04 7.03 7.16 3kjpA1 ASN 124 HD22 0.25 0.04 -0.04 -0.04 7.74 7.94 3kjpA1 PHE 125 H 0.23 0.23 0.08 -0.55 8.34 8.33 3kjpA1 PHE 125 HA 0.24 0.04 0.63 -0.75 4.62 4.77 3kjpA1 PHE 125 HB2 0.41 0.11 -0.30 -0.04 3.15 3.32 3kjpA1 PHE 125 HB3 0.11 0.02 0.08 -0.04 3.06 3.23 3kjpA1 PHE 125 HD2 0.24 0.00 0.01 -0.04 7.28 7.49 3kjpA1 PHE 125 HE2 0.29 0.00 -0.08 -0.04 7.38 7.55 3kjpA1 PHE 125 HZ 0.20 0.04 -0.08 -0.04 7.32 7.45 3kjpA1 THR 126 H 0.02 0.10 0.11 -0.55 8.28 7.95 3kjpA1 THR 126 HA -0.12 0.38 1.06 -0.75 4.39 4.95 3kjpA1 THR 126 HB -0.01 -0.03 0.21 -0.04 4.32 4.45 3kjpA1 THR 126 HG23 0.10 0.05 -0.13 -0.04 1.22 1.20 3kjpA1 THR 127 H -0.10 0.26 0.20 -0.55 8.28 8.09 3kjpA1 THR 127 HA -0.23 0.14 0.47 -0.75 4.39 4.01 3kjpA1 THR 127 HB -0.13 0.09 0.15 -0.04 4.32 4.38 3kjpA1 THR 127 HG23 -0.05 0.02 0.07 -0.04 1.22 1.22 3kjpA1 GLU 128 H -0.03 0.06 -0.21 -0.55 8.60 7.88 3kjpA1 GLU 128 HA -0.03 0.12 0.39 -0.75 4.29 4.01 3kjpA1 GLU 128 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 3kjpA1 GLU 128 HB3 0.07 -0.07 0.02 -0.04 1.99 1.97 3kjpA1 GLU 128 HG2 0.15 0.07 -0.05 -0.04 2.34 2.47 3kjpA1 GLU 128 HG3 0.06 0.00 -0.30 -0.04 2.34 2.06 3kjpA1 ASP 129 H -0.03 0.16 -0.37 -0.55 8.40 7.61 3kjpA1 ASP 129 HA -0.04 0.08 0.42 -0.75 4.63 4.33 3kjpA1 ASP 129 HB2 -0.09 0.20 0.14 -0.04 2.71 2.92 3kjpA1 ASP 129 HB3 0.35 0.06 -0.03 -0.04 2.70 3.04 3kjpA1 HIS 130 H -0.01 0.28 -0.17 -0.55 8.41 7.97 3kjpA1 HIS 130 HA -0.13 0.06 0.37 -0.75 4.63 4.16 3kjpA1 HIS 130 HB2 -0.15 0.07 0.24 -0.04 3.26 3.38 3kjpA1 HIS 130 HB3 -0.10 0.01 -0.01 -0.04 3.20 3.06 3kjpA1 HIS 130 HD2 -0.02 0.00 0.01 -0.04 6.97 6.91 3kjpA1 HIS 130 HE1 0.26 0.06 -0.00 -0.04 7.75 8.02 3kjpA1 LYS 131 H -0.03 0.48 -0.11 -0.55 8.42 8.20 3kjpA1 LYS 131 HA -0.06 0.02 0.36 -0.75 4.32 3.89 3kjpA1 LYS 131 HB2 -0.08 0.09 0.11 -0.04 1.87 1.95 3kjpA1 LYS 131 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.68 3kjpA1 LYS 131 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 3kjpA1 LYS 131 HG3 -0.03 0.02 0.07 -0.04 1.46 1.49 3kjpA1 LYS 131 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 3kjpA1 LYS 131 HD3 -0.04 -0.06 -0.10 -0.04 1.68 1.43 3kjpA1 LYS 131 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3kjpA1 LYS 131 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 3kjpA1 MET 132 H -0.25 0.40 -0.33 -0.55 8.47 7.75 3kjpA1 MET 132 HA -0.33 -0.00 0.39 -0.75 4.52 3.82 3kjpA1 MET 132 HB2 -0.83 0.12 0.16 -0.04 2.15 1.55 3kjpA1 MET 132 HB3 -1.37 -0.06 -0.04 -0.04 2.03 0.53 3kjpA1 MET 132 HG2 -0.27 0.14 0.07 -0.04 2.63 2.53 3kjpA1 MET 132 HG3 -0.48 -0.07 -0.04 -0.04 2.56 1.92 3kjpA1 MET 132 HE3 -0.26 -0.01 -0.06 -0.04 2.10 1.74 3kjpA1 VAL 133 H -0.39 0.63 -0.09 -0.55 8.24 7.84 3kjpA1 VAL 133 HA -0.31 0.02 0.44 -0.75 4.13 3.53 3kjpA1 VAL 133 HB -0.42 0.08 0.16 -0.04 2.12 1.90 3kjpA1 VAL 133 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.43 3kjpA1 VAL 133 HG23 -0.91 0.02 -0.07 -0.04 0.95 -0.06 3kjpA1 GLU 134 H -0.18 0.68 -0.00 -0.55 8.60 8.55 3kjpA1 GLU 134 HA -0.07 0.01 0.34 -0.75 4.29 3.82 3kjpA1 GLU 134 HB2 -0.07 0.08 0.11 -0.04 2.09 2.17 3kjpA1 GLU 134 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 3kjpA1 GLU 134 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 3kjpA1 GLU 134 HG3 -0.12 0.21 0.10 -0.04 2.34 2.49 3kjpA1 ALA 135 H -0.12 0.55 -0.30 -0.55 8.40 7.99 3kjpA1 ALA 135 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 3kjpA1 ALA 135 HB3 -0.10 0.02 0.10 -0.04 1.41 1.40 3kjpA1 LEU 136 H -0.11 0.52 -0.14 -0.55 8.37 8.09 3kjpA1 LEU 136 HA 0.05 -0.04 0.55 -0.75 4.35 4.16 3kjpA1 LEU 136 HB2 -0.08 0.17 0.17 -0.04 1.64 1.85 3kjpA1 LEU 136 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3kjpA1 LEU 136 HG -0.19 0.06 0.03 -0.04 1.64 1.50 3kjpA1 LEU 136 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3kjpA1 LEU 136 HD23 -0.25 -0.03 0.04 -0.04 0.89 0.62 3kjpA1 ARG 137 H -0.01 0.50 -0.18 -0.55 8.46 8.23 3kjpA1 ARG 137 HA 0.07 0.17 0.43 -0.75 4.34 4.25 3kjpA1 ARG 137 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 3kjpA1 ARG 137 HB3 0.02 -0.12 -0.15 -0.04 1.80 1.50 3kjpA1 ARG 137 HG2 0.02 0.15 -0.34 -0.04 1.67 1.46 3kjpA1 ARG 137 HG3 -0.02 0.05 -0.09 -0.04 1.67 1.56 3kjpA1 ARG 137 HD2 -0.05 -0.09 -0.21 -0.04 3.22 2.83 3kjpA1 ARG 137 HD3 -0.01 -0.10 -0.37 -0.04 3.22 2.70 3kjpA1 VAL 138 H 0.05 0.55 -0.12 -0.55 8.24 8.16 3kjpA1 VAL 138 HA 0.04 0.00 0.42 -0.75 4.13 3.84 3kjpA1 VAL 138 HB 0.06 0.09 0.21 -0.04 2.12 2.44 3kjpA1 VAL 138 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 3kjpA1 VAL 138 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 3kjpA1 TRP 139 H 0.25 0.54 -0.12 -0.55 7.97 8.09 3kjpA1 TRP 139 HA 0.04 -0.00 0.35 -0.75 4.62 4.26 3kjpA1 TRP 139 HB2 -0.07 -0.01 0.14 -0.04 3.23 3.25 3kjpA1 TRP 139 HB3 -0.06 0.07 0.18 -0.04 3.23 3.38 3kjpA1 TRP 139 HD1 -0.22 -0.01 0.05 -0.04 7.22 7.00 3kjpA1 TRP 139 HE1 -0.60 0.07 0.02 -0.04 10.20 9.65 3kjpA1 TRP 139 HE3 -0.04 0.14 -0.14 -0.04 7.59 7.51 3kjpA1 TRP 139 HZ2 -0.16 -0.00 -0.03 -0.04 7.44 7.21 3kjpA1 TRP 139 HZ3 -0.00 0.01 -0.14 -0.04 7.13 6.95 3kjpA1 TRP 139 HH2 -0.01 0.00 -0.10 -0.04 7.19 7.04 3kjpA1 ALA 140 H 0.32 0.69 -0.18 -0.55 8.40 8.68 3kjpA1 ALA 140 HA -0.34 -0.04 0.33 -0.75 4.34 3.53 3kjpA1 ALA 140 HB3 0.19 0.01 0.06 -0.04 1.41 1.64 3kjpA1 SER 141 H 0.01 0.55 -0.19 -0.55 8.46 8.29 3kjpA1 SER 141 HA -0.03 0.00 0.34 -0.75 4.49 4.06 3kjpA1 SER 141 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 3kjpA1 SER 141 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 3kjpA1 THR 142 H -0.12 0.26 -0.41 -0.55 8.28 7.46 3kjpA1 THR 142 HA -0.16 0.16 0.88 -0.75 4.39 4.51 3kjpA1 THR 142 HB -0.14 -0.06 0.05 -0.04 4.32 4.12 3kjpA1 THR 142 HG23 -0.02 0.09 0.11 -0.04 1.22 1.36 3kjpA1 HIS 143 H -0.35 0.33 0.08 -0.55 8.41 7.92 3kjpA1 HIS 143 HA -0.31 0.17 0.90 -0.75 4.63 4.64 3kjpA1 HIS 143 HB2 -1.86 -0.00 0.03 -0.04 3.26 1.39 3kjpA1 HIS 143 HB3 -0.58 -0.06 0.18 -0.04 3.20 2.69 3kjpA1 HIS 143 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.82 3kjpA1 HIS 143 HE1 -0.19 -0.05 0.01 -0.04 7.75 7.48 3kjpA1 MET 144 H -0.16 0.40 -0.26 -0.55 8.47 7.91 3kjpA1 MET 144 HA -0.03 0.04 0.56 -0.75 4.52 4.33 3kjpA1 MET 144 HB2 -0.03 0.10 -0.06 -0.04 2.15 2.12 3kjpA1 MET 144 HB3 0.03 -0.04 0.08 -0.04 2.03 2.07 3kjpA1 MET 144 HG2 0.05 0.00 0.12 -0.04 2.63 2.77 3kjpA1 MET 144 HG3 -0.12 0.00 -0.52 -0.04 2.56 1.88 3kjpA1 MET 144 HE3 0.12 0.03 -0.02 -0.04 2.10 2.20 3kjpA1 SER 145 H 0.03 0.09 0.13 -0.55 8.46 8.16 3kjpA1 SER 145 HA -0.00 0.23 0.90 -0.75 4.49 4.86 3kjpA1 SER 145 HB2 0.04 -0.04 0.10 -0.04 3.95 4.02 3kjpA1 SER 145 HB3 0.03 0.07 0.05 -0.04 3.93 4.04 3kjpA1 PRO 146 HA 0.03 0.01 0.35 -0.51 4.44 4.31 3kjpA1 PRO 146 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 3kjpA1 PRO 146 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3kjpA1 PRO 146 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 3kjpA1 PRO 146 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3kjpA1 PRO 146 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 3kjpA1 PRO 146 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 3kjpA1 SER 147 H 0.04 -0.00 0.04 -0.55 8.46 7.98 3kjpA1 SER 147 HA 0.05 0.34 0.68 -0.75 4.49 4.80 3kjpA1 SER 147 HB2 0.08 -0.01 0.13 -0.04 3.95 4.11 3kjpA1 SER 147 HB3 0.08 0.19 -0.08 -0.04 3.93 4.07 3kjpA1 THR 149 HA 0.03 -0.11 0.34 -0.75 4.39 3.89 3kjpA1 THR 149 HB 0.06 0.04 0.16 -0.04 4.32 4.54 3kjpA1 THR 149 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 3kjpA1 LEU 150 H 0.03 0.17 0.02 -0.55 8.37 8.04 3kjpA1 LEU 150 HA 0.06 0.12 0.76 -0.75 4.35 4.54 3kjpA1 LEU 150 HB2 0.02 0.06 -0.25 -0.04 1.64 1.44 3kjpA1 LEU 150 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 3kjpA1 LEU 150 HG 0.03 0.03 0.02 -0.04 1.64 1.68 3kjpA1 LEU 150 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3kjpA1 LEU 150 HD23 0.01 0.00 -0.26 -0.04 0.89 0.60 3kjpA1 LEU 151 H 0.11 0.18 0.09 -0.55 8.37 8.20 3kjpA1 LEU 151 HA 0.02 0.04 0.52 -0.75 4.35 4.18 3kjpA1 LEU 151 HB2 0.07 -0.00 0.05 -0.04 1.64 1.72 3kjpA1 LEU 151 HB3 0.19 0.01 0.09 -0.04 1.64 1.89 3kjpA1 LEU 151 HG -0.15 0.13 -0.33 -0.04 1.64 1.25 3kjpA1 LEU 151 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 3kjpA1 LEU 151 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.37 3kjpA1 LYS 152 H -0.00 0.12 0.19 -0.55 8.42 8.17 3kjpA1 LYS 152 HA 0.03 0.20 0.72 -0.75 4.32 4.52 3kjpA1 LYS 152 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.86 3kjpA1 LYS 152 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.73 3kjpA1 LYS 152 HG2 -0.01 0.10 0.03 -0.04 1.46 1.55 3kjpA1 LYS 152 HG3 -0.02 0.02 0.02 -0.04 1.46 1.43 3kjpA1 LYS 152 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.63 3kjpA1 LYS 152 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.59 3kjpA1 LYS 152 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3kjpA1 LYS 152 HE3 -0.05 -0.14 0.02 -0.04 2.99 2.78 3kjpA1 LEU 153 H 0.03 0.17 0.08 -0.55 8.37 8.09 3kjpA1 LEU 153 HA 0.02 0.09 0.27 -0.75 4.35 3.98 3kjpA1 LEU 153 HB2 0.04 0.01 -0.06 -0.04 1.64 1.59 3kjpA1 LEU 153 HB3 0.07 0.05 -0.13 -0.04 1.64 1.59 3kjpA1 LEU 153 HG 0.07 -0.02 0.00 -0.04 1.64 1.65 3kjpA1 LEU 153 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 3kjpA1 LEU 153 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 3kjpA1 CYS 154 H -0.00 -0.02 -0.41 -0.55 8.50 7.52 3kjpA1 CYS 154 HA -0.00 0.37 0.30 -0.75 4.58 4.50 3kjpA1 CYS 154 HB2 -0.02 0.05 0.08 -0.04 2.97 3.04 3kjpA1 CYS 154 HB3 -0.00 -0.11 0.03 -0.04 2.97 2.85 3kjpA1 ASP 155 H -0.04 0.34 -0.60 -0.55 8.40 7.55 3kjpA1 ASP 155 HA -0.05 0.28 0.96 -0.75 4.63 5.07 3kjpA1 ASP 155 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.63 3kjpA1 ASP 155 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.69 3kjpA1 VAL 156 H -0.09 0.28 -0.19 -0.55 8.24 7.69 3kjpA1 VAL 156 HA -0.25 -0.01 0.33 -0.75 4.13 3.44 3kjpA1 VAL 156 HB -0.27 0.02 -0.06 -0.04 2.12 1.77 3kjpA1 VAL 156 HG13 -0.60 -0.01 -0.11 -0.04 0.97 0.20 3kjpA1 VAL 156 HG23 0.06 0.09 -0.06 -0.04 0.95 1.00 3kjpA1 GLN 157 H -0.12 0.05 0.07 -0.55 8.47 7.93 3kjpA1 GLN 157 HA -0.01 0.22 0.69 -0.75 4.36 4.51 3kjpA1 GLN 157 HB2 -0.04 -0.05 -0.05 -0.04 2.15 1.97 3kjpA1 GLN 157 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 3kjpA1 GLN 157 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 3kjpA1 GLN 157 HG3 -0.05 0.08 -0.10 -0.04 2.39 2.29 3kjpA1 GLN 157 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 3kjpA1 GLN 157 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 3kjpA1 PRO 158 HA -0.09 0.04 0.28 -0.51 4.44 4.16 3kjpA1 PRO 158 HB2 -0.06 0.00 0.05 -0.04 2.28 2.23 3kjpA1 PRO 158 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.90 3kjpA1 PRO 158 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 3kjpA1 PRO 158 HG3 0.18 0.06 0.05 -0.04 2.03 2.28 3kjpA1 PRO 158 HD2 0.00 0.09 0.14 -0.04 3.68 3.88 3kjpA1 PRO 158 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 3kjpA1 MET 159 H -0.08 0.14 -0.29 -0.55 8.47 7.70 3kjpA1 MET 159 HA -0.24 0.42 0.75 -0.75 4.52 4.69 3kjpA1 MET 159 HB2 -0.13 -0.06 -0.08 -0.04 2.15 1.84 3kjpA1 MET 159 HB3 -0.07 -0.05 0.15 -0.04 2.03 2.02 3kjpA1 MET 159 HG2 -0.00 -0.06 -0.07 -0.04 2.63 2.45 3kjpA1 MET 159 HG3 -0.20 0.26 0.14 -0.04 2.56 2.72 3kjpA1 MET 159 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 3kjpA1 GLN 160 H -0.14 0.34 0.22 -0.55 8.47 8.34 3kjpA1 GLN 160 HA 0.01 0.08 0.54 -0.75 4.36 4.24 3kjpA1 GLN 160 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 3kjpA1 GLN 160 HB3 -0.00 0.04 -0.22 -0.04 2.02 1.79 3kjpA1 GLN 160 HG2 -0.06 0.06 -0.13 -0.04 2.40 2.22 3kjpA1 GLN 160 HG3 0.10 0.02 -0.47 -0.04 2.39 2.00 3kjpA1 GLN 160 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3kjpA1 GLN 160 HE22 0.11 0.20 -0.02 -0.04 7.69 7.94 3kjpA1 TYR 161 H 0.24 0.15 0.22 -0.55 8.29 8.34 3kjpA1 TYR 161 HA 0.27 0.45 0.97 -0.75 4.56 5.50 3kjpA1 TYR 161 HB2 0.03 -0.06 0.14 -0.04 3.06 3.13 3kjpA1 TYR 161 HB3 0.07 0.00 0.03 -0.04 2.98 3.03 3kjpA1 TYR 161 HD2 -0.01 0.11 -0.12 -0.04 7.15 7.09 3kjpA1 TYR 161 HE2 -0.18 -0.02 -0.04 -0.04 6.85 6.57 3kjpA1 PHE 162 H 0.26 0.63 0.30 -0.55 8.34 8.98 3kjpA1 PHE 162 HA 0.13 0.10 0.51 -0.75 4.62 4.61 3kjpA1 PHE 162 HB2 0.08 -0.02 0.10 -0.04 3.15 3.27 3kjpA1 PHE 162 HB3 0.10 0.08 -0.27 -0.04 3.06 2.92 3kjpA1 PHE 162 HD2 0.09 0.09 -0.27 -0.04 7.28 7.15 3kjpA1 PHE 162 HE2 0.16 0.02 -0.25 -0.04 7.38 7.27 3kjpA1 PHE 162 HZ 0.16 -0.02 -0.19 -0.04 7.32 7.23 3kjpA1 ASP 163 H 0.19 0.21 0.20 -0.55 8.40 8.44 3kjpA1 ASP 163 HA -0.20 0.25 1.11 -0.75 4.63 5.04 3kjpA1 ASP 163 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 3kjpA1 ASP 163 HB3 -0.17 0.05 -0.03 -0.04 2.70 2.52 3kjpA1 LEU 164 H -0.36 0.61 0.29 -0.55 8.37 8.37 3kjpA1 LEU 164 HA 0.03 0.24 0.95 -0.75 4.35 4.82 3kjpA1 LEU 164 HB2 -0.42 0.01 -0.11 -0.04 1.64 1.08 3kjpA1 LEU 164 HB3 -0.25 -0.04 0.11 -0.04 1.64 1.41 3kjpA1 LEU 164 HG -0.03 -0.02 -0.59 -0.04 1.64 0.95 3kjpA1 LEU 164 HD13 0.19 -0.00 -0.08 -0.04 0.93 0.99 3kjpA1 LEU 164 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.59 3kjpA1 THR 165 H 0.01 0.25 0.18 -0.55 8.28 8.17 3kjpA1 THR 165 HA -0.06 0.30 0.97 -0.75 4.39 4.84 3kjpA1 THR 165 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 3kjpA1 THR 165 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 3kjpA1 CYS 166 H 0.01 0.59 0.35 -0.55 8.50 8.91 3kjpA1 CYS 166 HA -0.02 0.14 0.74 -0.75 4.58 4.69 3kjpA1 CYS 166 HB2 0.04 0.05 0.10 -0.04 2.97 3.12 3kjpA1 CYS 166 HB3 -0.00 0.02 -0.41 -0.04 2.97 2.54 3kjpA1 GLN 167 H 0.07 0.60 0.39 -0.55 8.47 8.97 3kjpA1 GLN 167 HA -0.02 0.24 1.10 -0.75 4.36 4.93 3kjpA1 GLN 167 HB2 0.19 -0.03 -0.01 -0.04 2.15 2.26 3kjpA1 GLN 167 HB3 0.33 -0.07 0.05 -0.04 2.02 2.29 3kjpA1 GLN 167 HG2 0.01 0.06 -0.27 -0.04 2.40 2.16 3kjpA1 GLN 167 HG3 -0.60 0.18 -0.13 -0.04 2.39 1.79 3kjpA1 GLN 167 HE21 0.10 -0.09 0.01 -0.04 6.97 6.95 3kjpA1 GLN 167 HE22 -0.47 0.39 0.07 -0.04 7.69 7.64 3kjpA1 LEU 168 H -0.09 0.71 0.21 -0.55 8.37 8.65 3kjpA1 LEU 168 HA 0.02 0.10 0.69 -0.75 4.35 4.41 3kjpA1 LEU 168 HB2 -0.02 0.00 -0.02 -0.04 1.64 1.56 3kjpA1 LEU 168 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.66 3kjpA1 LEU 168 HG -0.02 -0.08 -0.30 -0.04 1.64 1.21 3kjpA1 LEU 168 HD13 0.01 0.06 0.01 -0.04 0.93 0.97 3kjpA1 LEU 168 HD23 0.00 0.04 -0.34 -0.04 0.89 0.55 3kjpA1 LEU 169 H -0.02 0.69 0.50 -0.55 8.37 8.99 3kjpA1 LEU 169 HA -0.07 0.13 1.02 -0.75 4.35 4.68 3kjpA1 LEU 169 HB2 -0.19 0.09 -0.02 -0.04 1.64 1.48 3kjpA1 LEU 169 HB3 -0.26 -0.08 -0.04 -0.04 1.64 1.22 3kjpA1 LEU 169 HG -0.14 0.04 -0.24 -0.04 1.64 1.26 3kjpA1 LEU 169 HD13 -1.20 -0.00 -0.18 -0.04 0.93 -0.49 3kjpA1 LEU 169 HD23 -0.18 0.00 -0.07 -0.04 0.89 0.61 3kjpA1 GLY 170 H -0.06 0.38 0.38 -0.55 8.43 8.59 3kjpA1 GLY 170 HA2 -0.06 0.37 0.87 -0.51 4.01 4.68 3kjpA1 GLY 170 HA3 -0.10 -0.02 0.30 -0.51 4.01 3.68 3kjpA1 LYS 171 H -0.05 0.52 0.38 -0.55 8.42 8.72 3kjpA1 LYS 171 HA -0.02 0.30 1.00 -0.75 4.32 4.85 3kjpA1 LYS 171 HB2 0.11 -0.04 0.09 -0.04 1.87 1.98 3kjpA1 LYS 171 HB3 0.40 0.03 0.05 -0.04 1.79 2.22 3kjpA1 LYS 171 HG2 0.11 0.03 -0.18 -0.04 1.46 1.39 3kjpA1 LYS 171 HG3 0.05 -0.10 -0.27 -0.04 1.46 1.09 3kjpA1 LYS 171 HD2 0.16 0.15 -0.04 -0.04 1.69 1.91 3kjpA1 LYS 171 HD3 0.05 0.03 -0.18 -0.04 1.68 1.53 3kjpA1 LYS 171 HE2 0.06 -0.15 -0.02 -0.04 2.99 2.84 3kjpA1 LYS 171 HE3 0.20 -0.10 -0.01 -0.04 2.99 3.03 3kjpA1 ALA 172 H -0.65 0.55 0.25 -0.55 8.40 8.00 3kjpA1 ALA 172 HA -0.26 0.21 0.67 -0.75 4.34 4.20 3kjpA1 ALA 172 HB3 -0.24 0.00 -0.11 -0.04 1.41 1.03 3kjpA1 GLU 173 H -0.21 0.20 0.13 -0.55 8.60 8.18 3kjpA1 GLU 173 HA -0.27 0.04 0.61 -0.75 4.29 3.91 3kjpA1 GLU 173 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 3kjpA1 GLU 173 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3kjpA1 GLU 173 HG2 0.13 0.04 0.07 -0.04 2.34 2.54 3kjpA1 GLU 173 HG3 0.08 0.03 0.04 -0.04 2.34 2.44 3kjpA1 VAL 174 H -0.05 0.06 0.24 -0.55 8.24 7.94 3kjpA1 VAL 174 HA -0.11 0.28 0.99 -0.75 4.13 4.53 3kjpA1 VAL 174 HB -0.07 -0.03 -0.04 -0.04 2.12 1.94 3kjpA1 VAL 174 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 3kjpA1 VAL 174 HG23 -0.23 0.03 -0.26 -0.04 0.95 0.45 3kjpA1 ASP 175 H 0.01 0.17 0.21 -0.55 8.40 8.25 3kjpA1 ASP 175 HA 0.02 0.24 0.72 -0.75 4.63 4.85 3kjpA1 ASP 175 HB2 0.04 0.03 0.23 -0.04 2.71 2.96 3kjpA1 ASP 175 HB3 0.02 0.14 -0.12 -0.04 2.70 2.70 3kjpA1 GLY 176 H 0.07 0.10 0.16 -0.55 8.43 8.21 3kjpA1 GLY 176 HA2 0.09 0.06 0.42 -0.51 4.01 4.07 3kjpA1 GLY 176 HA3 0.06 0.18 0.49 -0.51 4.01 4.23 3kjpA1 ALA 177 H 0.08 0.45 -0.30 -0.55 8.40 8.08 3kjpA1 ALA 177 HA 0.11 0.11 0.63 -0.75 4.34 4.43 3kjpA1 ALA 177 HB3 0.13 0.01 0.11 -0.04 1.41 1.61 3kjpA1 SER 178 H 0.09 -0.03 -0.26 -0.55 8.46 7.71 3kjpA1 SER 178 HA 0.00 0.36 0.87 -0.75 4.49 4.97 3kjpA1 SER 178 HB2 -0.36 0.08 0.01 -0.04 3.95 3.64 3kjpA1 SER 178 HB3 -0.00 0.02 -0.19 -0.04 3.93 3.71 3kjpA1 PHE 179 H -0.01 0.57 0.30 -0.55 8.34 8.65 3kjpA1 PHE 179 HA -0.06 0.04 0.85 -0.75 4.62 4.70 3kjpA1 PHE 179 HB2 -0.01 -0.03 -0.30 -0.04 3.15 2.76 3kjpA1 PHE 179 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.94 3kjpA1 PHE 179 HD2 -0.02 -0.08 -0.22 -0.04 7.28 6.92 3kjpA1 PHE 179 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 3kjpA1 PHE 179 HZ -0.02 0.06 -0.15 -0.04 7.32 7.17 3kjpA1 LEU 180 H -0.67 0.61 0.26 -0.55 8.37 8.02 3kjpA1 LEU 180 HA -0.12 0.32 0.97 -0.75 4.35 4.76 3kjpA1 LEU 180 HB2 -0.27 -0.06 -0.05 -0.04 1.64 1.22 3kjpA1 LEU 180 HB3 -0.35 0.05 0.10 -0.04 1.64 1.39 3kjpA1 LEU 180 HG -0.17 -0.02 -0.51 -0.04 1.64 0.90 3kjpA1 LEU 180 HD13 -0.19 0.03 -0.08 -0.04 0.93 0.65 3kjpA1 LEU 180 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.46 3kjpA1 LEU 181 H -0.02 0.69 0.40 -0.55 8.37 8.89 3kjpA1 LEU 181 HA 0.03 0.27 0.94 -0.75 4.35 4.84 3kjpA1 LEU 181 HB2 0.03 -0.04 0.13 -0.04 1.64 1.72 3kjpA1 LEU 181 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 3kjpA1 LEU 181 HG 0.17 -0.03 -0.24 -0.04 1.64 1.50 3kjpA1 LEU 181 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 3kjpA1 LEU 181 HD23 0.17 0.04 -0.02 -0.04 0.89 1.05 3kjpA1 LYS 182 H -0.05 0.68 0.28 -0.55 8.42 8.78 3kjpA1 LYS 182 HA -0.06 0.37 1.06 -0.75 4.32 4.94 3kjpA1 LYS 182 HB2 -0.10 -0.15 0.17 -0.04 1.87 1.75 3kjpA1 LYS 182 HB3 -0.11 0.07 0.01 -0.04 1.79 1.72 3kjpA1 LYS 182 HG2 -0.10 0.06 -0.11 -0.04 1.46 1.26 3kjpA1 LYS 182 HG3 -0.12 -0.06 -0.29 -0.04 1.46 0.95 3kjpA1 LYS 182 HD2 -0.13 -0.01 -0.17 -0.04 1.69 1.33 3kjpA1 LYS 182 HD3 -0.13 -0.04 -0.15 -0.04 1.68 1.32 3kjpA1 LYS 182 HE2 -0.11 -0.01 -0.14 -0.04 2.99 2.69 3kjpA1 LYS 182 HE3 -0.10 0.06 -0.15 -0.04 2.99 2.76 3kjpA1 VAL 183 H -0.02 0.48 0.30 -0.55 8.24 8.45 3kjpA1 VAL 183 HA 0.08 0.17 1.17 -0.75 4.13 4.79 3kjpA1 VAL 183 HB 0.07 0.04 0.01 -0.04 2.12 2.20 3kjpA1 VAL 183 HG13 0.00 -0.02 -0.37 -0.04 0.97 0.55 3kjpA1 VAL 183 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.64 3kjpA1 TRP 184 H 0.35 0.46 0.39 -0.55 7.97 8.62 3kjpA1 TRP 184 HA -0.05 0.20 0.66 -0.75 4.62 4.68 3kjpA1 TRP 184 HB2 -0.04 0.06 0.12 -0.04 3.23 3.33 3kjpA1 TRP 184 HB3 -0.07 0.07 -0.26 -0.04 3.23 2.93 3kjpA1 TRP 184 HD1 -0.04 0.14 0.05 -0.04 7.22 7.33 3kjpA1 TRP 184 HE1 0.01 0.01 -0.12 -0.04 10.20 10.07 3kjpA1 TRP 184 HE3 -0.02 0.02 -0.06 -0.04 7.59 7.49 3kjpA1 TRP 184 HZ2 0.13 0.00 -0.08 -0.04 7.44 7.45 3kjpA1 TRP 184 HZ3 0.02 0.04 -0.08 -0.04 7.13 7.07 3kjpA1 TRP 184 HH2 0.10 0.08 -0.01 -0.04 7.19 7.33 3kjpA1 ASP 185 H 0.03 0.18 0.28 -0.55 8.40 8.35 3kjpA1 ASP 185 HA -0.34 0.16 0.73 -0.75 4.63 4.43 3kjpA1 ASP 185 HB2 -0.09 0.10 0.29 -0.04 2.71 2.96 3kjpA1 ASP 185 HB3 -0.04 0.10 0.05 -0.04 2.70 2.76 3kjpA1 GLY 186 H -0.18 0.10 0.16 -0.55 8.43 7.95 3kjpA1 GLY 186 HA2 -0.24 0.04 0.32 -0.51 4.01 3.61 3kjpA1 GLY 186 HA3 -0.28 0.20 0.59 -0.51 4.01 4.01 3kjpA1 THR 187 H -0.01 -0.02 -0.11 -0.55 8.28 7.58 3kjpA1 THR 187 HA 0.02 0.28 0.93 -0.75 4.39 4.88 3kjpA1 THR 187 HB 0.00 0.08 0.08 -0.04 4.32 4.43 3kjpA1 THR 187 HG23 -0.03 0.05 -0.18 -0.04 1.22 1.02 3kjpA1 ARG 188 H 0.03 0.17 0.11 -0.55 8.46 8.21 3kjpA1 ARG 188 HA 0.07 0.24 0.91 -0.75 4.34 4.80 3kjpA1 ARG 188 HB2 0.03 -0.05 0.06 -0.04 1.90 1.89 3kjpA1 ARG 188 HB3 0.04 0.16 -0.07 -0.04 1.80 1.88 3kjpA1 ARG 188 HG2 0.07 0.09 -0.27 -0.04 1.67 1.52 3kjpA1 ARG 188 HG3 0.06 -0.08 -0.13 -0.04 1.67 1.48 3kjpA1 ARG 188 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3kjpA1 ARG 188 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15 3kjpA1 THR 189 H 0.09 0.18 0.08 -0.55 8.28 8.07 3kjpA1 THR 189 HA 0.07 0.26 0.23 -0.75 4.39 4.20 3kjpA1 THR 189 HB 0.20 -0.02 0.06 -0.04 4.32 4.52 3kjpA1 THR 189 HG23 0.28 -0.00 0.00 -0.04 1.22 1.46 3kjpA1 PRO 190 HA -0.17 0.07 0.45 -0.51 4.44 4.29 3kjpA1 PRO 190 HB2 -0.63 -0.06 -0.04 -0.04 2.28 1.52 3kjpA1 PRO 190 HB3 -0.20 0.06 0.10 -0.04 2.02 1.94 3kjpA1 PRO 190 HG2 0.05 -0.09 -0.01 -0.04 2.03 1.94 3kjpA1 PRO 190 HG3 -0.04 0.23 0.02 -0.04 2.03 2.19 3kjpA1 PRO 190 HD2 0.06 0.04 0.18 -0.04 3.68 3.93 3kjpA1 PRO 190 HD3 -0.03 0.25 0.11 -0.04 3.65 3.94 3kjpA1 PHE 191 H 0.12 0.18 -0.23 -0.55 8.34 7.85 3kjpA1 PHE 191 HA 0.02 0.18 0.69 -0.75 4.62 4.75 3kjpA1 PHE 191 HB2 -0.01 -0.07 -0.18 -0.04 3.15 2.85 3kjpA1 PHE 191 HB3 0.00 0.06 -0.13 -0.04 3.06 2.95 3kjpA1 PHE 191 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 3kjpA1 PHE 191 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 3kjpA1 PHE 191 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 3kjpA1 PRO 192 HA 0.14 0.07 0.48 -0.51 4.44 4.61 3kjpA1 PRO 192 HB2 0.11 0.04 0.03 -0.04 2.28 2.42 3kjpA1 PRO 192 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 3kjpA1 PRO 192 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 3kjpA1 PRO 192 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 3kjpA1 PRO 192 HD2 0.18 0.18 0.17 -0.04 3.68 4.17 3kjpA1 PRO 192 HD3 0.17 0.13 0.19 -0.04 3.65 4.10 3kjpA1 SER 193 H 0.18 0.15 0.25 -0.55 8.46 8.50 3kjpA1 SER 193 HA 0.37 0.14 0.63 -0.75 4.49 4.87 3kjpA1 SER 193 HB2 0.29 0.01 0.29 -0.04 3.95 4.49 3kjpA1 SER 193 HB3 0.19 0.04 0.23 -0.04 3.93 4.36 3kjpA1 TRP 194 H 0.55 0.55 0.29 -0.55 7.97 8.81 3kjpA1 TRP 194 HA 0.03 0.06 0.47 -0.75 4.62 4.42 3kjpA1 TRP 194 HB2 0.01 -0.06 -0.01 -0.04 3.23 3.13 3kjpA1 TRP 194 HB3 0.00 0.01 -0.12 -0.04 3.23 3.08 3kjpA1 TRP 194 HD1 0.14 -0.04 0.26 -0.04 7.22 7.55 3kjpA1 TRP 194 HE1 0.09 0.55 0.22 -0.04 10.20 11.01 3kjpA1 TRP 194 HE3 0.02 0.01 -0.10 -0.04 7.59 7.48 3kjpA1 TRP 194 HZ2 -0.26 0.11 0.06 -0.04 7.44 7.32 3kjpA1 TRP 194 HZ3 0.10 -0.01 -0.07 -0.04 7.13 7.11 3kjpA1 TRP 194 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.04 3kjpA1 ARG 195 H 0.04 0.17 0.04 -0.55 8.46 8.16 3kjpA1 ARG 195 HA -0.25 0.15 0.78 -0.75 4.34 4.26 3kjpA1 ARG 195 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.79 3kjpA1 ARG 195 HB3 -0.10 0.04 -0.09 -0.04 1.80 1.61 3kjpA1 ARG 195 HG2 0.04 0.10 -0.41 -0.04 1.67 1.35 3kjpA1 ARG 195 HG3 -0.00 -0.03 -0.12 -0.04 1.67 1.48 3kjpA1 ARG 195 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.98 3kjpA1 ARG 195 HD3 -0.03 0.16 0.00 -0.04 3.22 3.31 3kjpA1 VAL 196 H -0.54 0.15 -0.04 -0.55 8.24 7.25 3kjpA1 VAL 196 HA -0.44 0.02 0.44 -0.75 4.13 3.40 3kjpA1 VAL 196 HB -0.39 0.00 -0.05 -0.04 2.12 1.64 3kjpA1 VAL 196 HG13 -0.27 0.03 -0.20 -0.04 0.97 0.49 3kjpA1 VAL 196 HG23 -1.04 -0.00 -0.13 -0.04 0.95 -0.26 3kjpA1 LEU 197 H -0.15 0.07 0.13 -0.55 8.37 7.87 3kjpA1 LEU 197 HA -0.10 0.07 0.45 -0.75 4.35 4.02 3kjpA1 LEU 197 HB2 -0.06 0.00 0.11 -0.04 1.64 1.65 3kjpA1 LEU 197 HB3 -0.07 -0.05 0.12 -0.04 1.64 1.61 3kjpA1 LEU 197 HG -0.05 0.03 -0.27 -0.04 1.64 1.30 3kjpA1 LEU 197 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 3kjpA1 LEU 197 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3kjpA1 ILE 198 H -0.09 0.18 0.21 -0.55 8.25 8.00 3kjpA1 ILE 198 HA -0.11 0.17 0.88 -0.75 4.18 4.37 3kjpA1 ILE 198 HB -0.10 0.01 0.04 -0.04 1.89 1.80 3kjpA1 ILE 198 HG12 -0.16 0.27 -0.26 -0.04 1.49 1.30 3kjpA1 ILE 198 HG13 -0.16 -0.04 -0.11 -0.04 1.21 0.86 3kjpA1 ILE 198 HG23 -0.11 0.10 0.04 -0.04 0.93 0.92 3kjpA1 ILE 198 HD13 -0.20 0.02 -0.20 -0.04 0.88 0.46 3kjpA1 GLN 199 H -0.07 0.12 0.13 -0.55 8.47 8.10 3kjpA1 GLN 199 HA -0.04 0.14 0.59 -0.75 4.36 4.29 3kjpA1 GLN 199 HB2 -0.05 -0.00 0.06 -0.04 2.15 2.12 3kjpA1 GLN 199 HB3 -0.03 -0.11 0.09 -0.04 2.02 1.93 3kjpA1 GLN 199 HG2 -0.03 0.03 0.01 -0.04 2.40 2.37 3kjpA1 GLN 199 HG3 -0.04 0.07 0.02 -0.04 2.39 2.39 3kjpA1 GLN 199 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3kjpA1 GLN 199 HE22 -0.02 0.01 0.01 -0.04 7.69 7.66 3kjpA1 ASP 200 H -0.03 0.10 0.13 -0.55 8.40 8.05 3kjpA1 ASP 200 HA -0.03 0.15 0.35 -0.75 4.63 4.35 3kjpA1 ASP 200 HB2 -0.02 0.05 0.18 -0.04 2.71 2.87 3kjpA1 ASP 200 HB3 -0.02 -0.16 0.25 -0.04 2.70 2.73 3kjpA1 LEU 201 H -0.02 0.09 0.09 -0.55 8.37 7.98 3kjpA1 LEU 201 HA -0.03 0.16 0.40 -0.75 4.35 4.12 3kjpA1 LEU 201 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 3kjpA1 LEU 201 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.60 3kjpA1 LEU 201 HG -0.02 0.04 0.11 -0.04 1.64 1.74 3kjpA1 LEU 201 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3kjpA1 LEU 201 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3kjpA1 VAL 202 H -0.04 0.06 -0.86 -0.55 8.24 6.84 3kjpA1 VAL 202 HA -0.04 0.06 0.37 -0.75 4.13 3.76 3kjpA1 VAL 202 HB -0.08 0.10 0.01 -0.04 2.12 2.12 3kjpA1 VAL 202 HG13 -0.10 0.05 0.02 -0.04 0.97 0.90 3kjpA1 VAL 202 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 3kjpA1 LEU 203 H -0.07 0.25 -0.06 -0.55 8.37 7.94 3kjpA1 LEU 203 HA -0.11 0.20 0.63 -0.75 4.35 4.32 3kjpA1 LEU 203 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 3kjpA1 LEU 203 HB3 -0.09 0.01 0.11 -0.04 1.64 1.63 3kjpA1 LEU 203 HG -0.11 0.00 -0.39 -0.04 1.64 1.10 3kjpA1 LEU 203 HD13 -0.13 0.04 -0.18 -0.04 0.93 0.62 3kjpA1 LEU 203 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 3kjpA1 GLU 204 H -0.06 0.62 0.49 -0.55 8.60 9.10 3kjpA1 GLU 204 HA -0.04 0.16 1.02 -0.75 4.29 4.68 3kjpA1 GLU 204 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 3kjpA1 GLU 204 HB3 -0.01 0.07 0.10 -0.04 1.99 2.12 3kjpA1 GLU 204 HG2 0.02 0.09 0.21 -0.04 2.34 2.61 3kjpA1 GLU 204 HG3 -0.00 -0.10 0.04 -0.04 2.34 2.24 3kjpA1 GLY 205 H -0.05 0.22 0.25 -0.55 8.43 8.30 3kjpA1 GLY 205 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 3kjpA1 GLY 205 HA3 -0.07 0.35 0.85 -0.51 4.01 4.64 3kjpA1 ASP 206 H -0.05 0.28 0.15 -0.55 8.40 8.23 3kjpA1 ASP 206 HA -0.05 0.08 0.58 -0.75 4.63 4.48 3kjpA1 ASP 206 HB2 -0.01 0.09 0.16 -0.04 2.71 2.90 3kjpA1 ASP 206 HB3 0.03 0.03 0.26 -0.04 2.70 2.97 3kjpA1 LEU 207 H -0.10 0.37 0.26 -0.55 8.37 8.36 3kjpA1 LEU 207 HA -0.28 0.09 0.25 -0.75 4.35 3.65 3kjpA1 LEU 207 HB2 -0.12 -0.06 0.12 -0.04 1.64 1.54 3kjpA1 LEU 207 HB3 -0.30 0.03 -0.00 -0.04 1.64 1.32 3kjpA1 LEU 207 HG -0.09 0.11 0.14 -0.04 1.64 1.76 3kjpA1 LEU 207 HD13 -0.06 0.01 0.02 -0.04 0.93 0.87 3kjpA1 LEU 207 HD23 -0.15 0.02 -0.12 -0.04 0.89 0.60 3kjpA1 SER 208 H -0.07 0.10 -0.12 -0.55 8.46 7.83 3kjpA1 SER 208 HA 0.03 0.11 0.44 -0.75 4.49 4.32 3kjpA1 SER 208 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 3kjpA1 SER 208 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3kjpA1 HIS 209 H 0.01 0.07 -0.28 -0.55 8.41 7.67 3kjpA1 HIS 209 HA -0.11 0.09 0.40 -0.75 4.63 4.26 3kjpA1 HIS 209 HB2 -0.11 -0.07 0.10 -0.04 3.26 3.15 3kjpA1 HIS 209 HB3 -0.17 0.11 0.14 -0.04 3.20 3.24 3kjpA1 HIS 209 HD2 -0.18 0.01 0.03 -0.04 6.97 6.79 3kjpA1 HIS 209 HE1 -0.10 0.01 -0.05 -0.04 7.75 7.56 3kjpA1 ILE 210 H -0.18 0.52 -0.10 -0.55 8.25 7.95 3kjpA1 ILE 210 HA -0.39 0.01 0.29 -0.75 4.18 3.33 3kjpA1 ILE 210 HB -0.30 0.07 0.05 -0.04 1.89 1.68 3kjpA1 ILE 210 HG12 -0.30 -0.04 -0.12 -0.04 1.49 0.99 3kjpA1 ILE 210 HG13 -0.25 0.06 -0.07 -0.04 1.21 0.92 3kjpA1 ILE 210 HG23 -0.17 -0.00 -0.21 -0.04 0.93 0.50 3kjpA1 ILE 210 HD13 -0.17 0.01 -0.34 -0.04 0.88 0.34 3kjpA1 HIS 211 H -0.18 0.57 -0.17 -0.55 8.41 8.08 3kjpA1 HIS 211 HA -0.07 0.00 0.38 -0.75 4.63 4.19 3kjpA1 HIS 211 HB2 -0.04 0.04 0.17 -0.04 3.26 3.40 3kjpA1 HIS 211 HB3 -0.04 -0.02 -0.02 -0.04 3.20 3.07 3kjpA1 HIS 211 HD2 -0.06 0.00 -0.05 -0.04 6.97 6.81 3kjpA1 HIS 211 HE1 -0.04 -0.05 -0.06 -0.04 7.75 7.57 3kjpA1 ARG 212 H 0.03 0.55 -0.12 -0.55 8.46 8.36 3kjpA1 ARG 212 HA 0.02 0.01 0.44 -0.75 4.34 4.05 3kjpA1 ARG 212 HB2 0.04 0.06 0.18 -0.04 1.90 2.13 3kjpA1 ARG 212 HB3 0.03 0.03 0.04 -0.04 1.80 1.85 3kjpA1 ARG 212 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 3kjpA1 ARG 212 HG3 0.04 0.15 0.10 -0.04 1.67 1.91 3kjpA1 ARG 212 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 3kjpA1 ARG 212 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 3kjpA1 LEU 213 H -0.14 0.44 -0.29 -0.55 8.37 7.83 3kjpA1 LEU 213 HA -0.07 0.04 0.42 -0.75 4.35 3.98 3kjpA1 LEU 213 HB2 -0.36 0.16 0.07 -0.04 1.64 1.48 3kjpA1 LEU 213 HB3 -0.27 -0.17 -0.04 -0.04 1.64 1.12 3kjpA1 LEU 213 HG -0.50 0.16 -0.02 -0.04 1.64 1.24 3kjpA1 LEU 213 HD13 -1.64 -0.04 -0.15 -0.04 0.93 -0.94 3kjpA1 LEU 213 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 3kjpA1 GLN 214 H -0.04 0.36 -0.33 -0.55 8.47 7.92 3kjpA1 GLN 214 HA -0.00 0.05 0.34 -0.75 4.36 3.99 3kjpA1 GLN 214 HB2 0.01 0.15 -0.11 -0.04 2.15 2.16 3kjpA1 GLN 214 HB3 0.01 -0.17 0.24 -0.04 2.02 2.06 3kjpA1 GLN 214 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 3kjpA1 GLN 214 HG3 -0.00 0.22 -0.14 -0.04 2.39 2.43 3kjpA1 GLN 214 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 3kjpA1 GLN 214 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3kjpA1 ASN 215 H 0.02 0.14 0.21 -0.55 8.53 8.35 3kjpA1 ASN 215 HA 0.04 0.19 0.48 -0.75 4.76 4.72 3kjpA1 ASN 215 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 3kjpA1 ASN 215 HB3 0.06 -0.01 0.18 -0.04 2.79 2.99 3kjpA1 ASN 215 HD21 0.04 -0.01 0.03 -0.04 7.03 7.06 3kjpA1 ASN 215 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 3kjpA1 LEU 216 H 0.03 0.53 -0.54 -0.55 8.37 7.85 3kjpA1 LEU 216 HA 0.12 0.02 0.45 -0.75 4.35 4.18 3kjpA1 LEU 216 HB2 0.06 0.19 0.04 -0.04 1.64 1.89 3kjpA1 LEU 216 HB3 0.37 -0.18 -0.06 -0.04 1.64 1.74 3kjpA1 LEU 216 HG 0.10 0.02 -0.04 -0.04 1.64 1.68 3kjpA1 LEU 216 HD13 0.22 0.00 -0.03 -0.04 0.93 1.08 3kjpA1 LEU 216 HD23 0.17 -0.03 -0.27 -0.04 0.89 0.72 3kjpA1 THR 217 H -0.01 0.41 -0.17 -0.55 8.28 7.96 3kjpA1 THR 217 HA 0.08 0.18 0.86 -0.75 4.39 4.75 3kjpA1 THR 217 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 3kjpA1 THR 217 HG23 -0.29 -0.02 -0.10 -0.04 1.22 0.76 3kjpA1 ILE 218 H -0.01 0.50 0.38 -0.55 8.25 8.57 3kjpA1 ILE 218 HA 0.06 0.22 0.91 -0.75 4.18 4.61 3kjpA1 ILE 218 HB -0.27 0.02 0.08 -0.04 1.89 1.67 3kjpA1 ILE 218 HG12 -0.20 -0.09 -0.28 -0.04 1.49 0.88 3kjpA1 ILE 218 HG13 -0.66 -0.01 -0.15 -0.04 1.21 0.34 3kjpA1 ILE 218 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.72 3kjpA1 ILE 218 HD13 -0.06 0.07 -0.05 -0.04 0.88 0.79 3kjpA1 ASP 219 H 0.20 0.26 0.20 -0.55 8.40 8.51 3kjpA1 ASP 219 HA -0.04 0.17 0.91 -0.75 4.63 4.92 3kjpA1 ASP 219 HB2 -0.10 0.24 0.16 -0.04 2.71 2.96 3kjpA1 ASP 219 HB3 -0.33 -0.09 -0.09 -0.04 2.70 2.15 3kjpA1 ILE 220 H 0.01 0.71 0.35 -0.55 8.25 8.77 3kjpA1 ILE 220 HA 0.32 0.27 1.01 -0.75 4.18 5.01 3kjpA1 ILE 220 HB 0.03 0.00 0.12 -0.04 1.89 2.01 3kjpA1 ILE 220 HG12 0.06 0.02 -0.15 -0.04 1.49 1.37 3kjpA1 ILE 220 HG13 -0.07 -0.03 -0.37 -0.04 1.21 0.70 3kjpA1 ILE 220 HG23 0.08 -0.02 -0.35 -0.04 0.93 0.61 3kjpA1 ILE 220 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.61 3kjpA1 LEU 221 H 0.28 0.61 0.29 -0.55 8.37 9.01 3kjpA1 LEU 221 HA -0.07 0.23 0.93 -0.75 4.35 4.68 3kjpA1 LEU 221 HB2 0.13 -0.01 0.01 -0.04 1.64 1.72 3kjpA1 LEU 221 HB3 0.16 -0.02 0.14 -0.04 1.64 1.87 3kjpA1 LEU 221 HG -0.49 0.01 -0.13 -0.04 1.64 0.98 3kjpA1 LEU 221 HD13 -0.20 0.01 -0.24 -0.04 0.93 0.46 3kjpA1 LEU 221 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.87 3kjpA1 VAL 222 H -0.04 0.69 0.35 -0.55 8.24 8.69 3kjpA1 VAL 222 HA 0.09 0.18 0.99 -0.75 4.13 4.64 3kjpA1 VAL 222 HB 0.12 0.04 0.02 -0.04 2.12 2.26 3kjpA1 VAL 222 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 3kjpA1 VAL 222 HG23 0.13 0.03 -0.27 -0.04 0.95 0.80 3kjpA1 TYR 223 H 0.46 0.53 0.23 -0.55 8.29 8.95 3kjpA1 TYR 223 HA 0.17 0.31 1.28 -0.75 4.56 5.56 3kjpA1 TYR 223 HB2 0.21 -0.13 0.10 -0.04 3.06 3.20 3kjpA1 TYR 223 HB3 0.16 0.02 0.18 -0.04 2.98 3.29 3kjpA1 TYR 223 HD2 0.17 0.14 -0.14 -0.04 7.15 7.28 3kjpA1 TYR 223 HE2 0.26 -0.00 -0.10 -0.04 6.85 6.97 3kjpA1 ASP 224 H 0.25 0.61 0.33 -0.55 8.40 9.04 3kjpA1 ASP 224 HA 0.12 0.10 0.46 -0.75 4.63 4.56 3kjpA1 ASP 224 HB2 0.06 -0.05 0.14 -0.04 2.71 2.82 3kjpA1 ASP 224 HB3 0.06 0.06 0.22 -0.04 2.70 3.00 3kjpA1 ASN 225 H -0.04 0.09 0.30 -0.55 8.53 8.33 3kjpA1 ASN 225 HA 0.09 0.07 0.42 -0.75 4.76 4.59 3kjpA1 ASN 225 HB2 -0.00 0.08 0.11 -0.04 2.88 3.02 3kjpA1 ASN 225 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.90 3kjpA1 ASN 225 HD21 -0.52 0.30 -0.07 -0.04 7.03 6.70 3kjpA1 ASN 225 HD22 -0.25 0.04 -0.10 -0.04 7.74 7.38 3kjpA1 HIS 226 H -0.10 0.53 -0.26 -0.55 8.41 8.04 3kjpA1 HIS 226 HA -0.03 0.10 0.50 -0.75 4.63 4.45 3kjpA1 HIS 226 HB2 0.09 0.00 -0.05 -0.04 3.26 3.26 3kjpA1 HIS 226 HB3 0.04 -0.05 0.01 -0.04 3.20 3.16 3kjpA1 HIS 226 HD2 0.17 -0.04 -0.24 -0.04 6.97 6.81 3kjpA1 HIS 226 HE1 0.02 0.27 -0.17 -0.04 7.75 7.83 3kjpA1 VAL 227 H 0.09 0.49 -0.52 -0.55 8.24 7.75 3kjpA1 VAL 227 HA -0.05 0.03 0.20 -0.75 4.13 3.55 3kjpA1 VAL 227 HB 0.08 0.14 0.02 -0.04 2.12 2.31 3kjpA1 VAL 227 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 3kjpA1 VAL 227 HG23 0.13 -0.01 -0.36 -0.04 0.95 0.66 3kjpA1 HIS 228 H 0.12 0.24 -0.15 -0.55 8.41 8.08 3kjpA1 HIS 228 HA -0.10 0.07 0.36 -0.75 4.63 4.21 3kjpA1 HIS 228 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 3kjpA1 HIS 228 HB3 -0.01 -0.00 0.07 -0.04 3.20 3.21 3kjpA1 HIS 228 HD2 0.04 -0.01 -0.18 -0.04 6.97 6.77 3kjpA1 HIS 228 HE1 0.05 0.02 0.10 -0.04 7.75 7.88 3kjpA1 VAL 229 H -0.58 0.18 -0.35 -0.55 8.24 6.93 3kjpA1 VAL 229 HA -0.18 0.06 0.39 -0.75 4.13 3.65 3kjpA1 VAL 229 HB -0.11 0.11 0.12 -0.04 2.12 2.20 3kjpA1 VAL 229 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3kjpA1 VAL 229 HG23 -0.32 0.01 0.07 -0.04 0.95 0.68 3kjpA1 ALA 230 H -0.17 0.55 -0.09 -0.55 8.40 8.13 3kjpA1 ALA 230 HA -0.10 0.00 0.32 -0.75 4.34 3.80 3kjpA1 ALA 230 HB3 -0.17 0.00 -0.03 -0.04 1.41 1.18 3kjpA1 ARG 231 H -0.50 0.64 -0.22 -0.55 8.46 7.82 3kjpA1 ARG 231 HA -0.63 -0.02 0.32 -0.75 4.34 3.26 3kjpA1 ARG 231 HB2 -0.50 -0.01 0.06 -0.04 1.90 1.41 3kjpA1 ARG 231 HB3 -0.18 0.12 0.07 -0.04 1.80 1.76 3kjpA1 ARG 231 HG2 -0.06 0.03 -0.10 -0.04 1.67 1.51 3kjpA1 ARG 231 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.57 3kjpA1 ARG 231 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 3kjpA1 ARG 231 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3kjpA1 SER 232 H -0.14 0.34 -0.55 -0.55 8.46 7.56 3kjpA1 SER 232 HA -0.04 0.08 0.61 -0.75 4.49 4.39 3kjpA1 SER 232 HB2 -0.02 -0.11 0.10 -0.04 3.95 3.88 3kjpA1 SER 232 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 3kjpA1 LEU 233 H -0.07 0.39 -0.25 -0.55 8.37 7.89 3kjpA1 LEU 233 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 3kjpA1 LEU 233 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.62 3kjpA1 LEU 233 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.45 3kjpA1 LEU 233 HG -0.06 0.22 0.08 -0.04 1.64 1.84 3kjpA1 LEU 233 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 3kjpA1 LEU 233 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 3kjpA1 LYS 234 H -0.03 0.07 0.13 -0.55 8.42 8.04 3kjpA1 LYS 234 HA -0.02 0.14 0.71 -0.75 4.32 4.39 3kjpA1 LYS 234 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 3kjpA1 LYS 234 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 3kjpA1 LYS 234 HG2 -0.03 0.17 -0.22 -0.04 1.46 1.34 3kjpA1 LYS 234 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 3kjpA1 LYS 234 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3kjpA1 LYS 234 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.55 3kjpA1 LYS 234 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3kjpA1 LYS 234 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 3kjpA1 VAL 235 H -0.02 0.15 0.10 -0.55 8.24 7.92 3kjpA1 VAL 235 HA -0.03 0.02 0.28 -0.75 4.13 3.64 3kjpA1 VAL 235 HB -0.02 -0.05 0.08 -0.04 2.12 2.08 3kjpA1 VAL 235 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 3kjpA1 VAL 235 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.75 3kjpA1 GLY 236 H -0.07 0.62 0.30 -0.55 8.43 8.73 3kjpA1 GLY 236 HA2 -0.09 0.02 0.42 -0.51 4.01 3.85 3kjpA1 GLY 236 HA3 -0.08 0.08 0.73 -0.51 4.01 4.23 3kjpA1 SER 237 H -0.13 0.40 -0.17 -0.55 8.46 8.02 3kjpA1 SER 237 HA -0.28 0.08 0.57 -0.75 4.49 4.11 3kjpA1 SER 237 HB2 -0.05 -0.03 0.14 -0.04 3.95 3.98 3kjpA1 SER 237 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 3kjpA1 PHE 238 H 0.02 0.20 0.26 -0.55 8.34 8.27 3kjpA1 PHE 238 HA -0.01 0.24 1.12 -0.75 4.62 5.22 3kjpA1 PHE 238 HB2 -0.04 0.12 0.18 -0.04 3.15 3.36 3kjpA1 PHE 238 HB3 -0.05 0.02 0.09 -0.04 3.06 3.07 3kjpA1 PHE 238 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.19 3kjpA1 PHE 238 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.25 3kjpA1 PHE 238 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 3kjpA1 LEU 239 H 0.09 0.70 0.39 -0.55 8.37 9.00 3kjpA1 LEU 239 HA 0.03 0.17 1.19 -0.75 4.35 4.99 3kjpA1 LEU 239 HB2 -0.01 -0.03 -0.14 -0.04 1.64 1.42 3kjpA1 LEU 239 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.53 3kjpA1 LEU 239 HG -0.01 -0.02 -0.37 -0.04 1.64 1.20 3kjpA1 LEU 239 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 3kjpA1 LEU 239 HD23 0.00 0.02 -0.24 -0.04 0.89 0.64 3kjpA1 ARG 240 H -0.02 0.68 0.33 -0.55 8.46 8.90 3kjpA1 ARG 240 HA -0.18 0.31 0.88 -0.75 4.34 4.59 3kjpA1 ARG 240 HB2 -0.12 -0.04 0.01 -0.04 1.90 1.71 3kjpA1 ARG 240 HB3 -0.17 -0.00 0.16 -0.04 1.80 1.75 3kjpA1 ARG 240 HG2 -1.56 -0.03 -0.22 -0.04 1.67 -0.18 3kjpA1 ARG 240 HG3 -0.41 0.00 -0.20 -0.04 1.67 1.02 3kjpA1 ARG 240 HD2 0.11 0.16 0.03 -0.04 3.22 3.48 3kjpA1 ARG 240 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 3kjpA1 ILE 241 H -0.24 0.63 0.19 -0.55 8.25 8.28 3kjpA1 ILE 241 HA -0.10 0.22 1.01 -0.75 4.18 4.56 3kjpA1 ILE 241 HB -0.17 -0.07 0.17 -0.04 1.89 1.78 3kjpA1 ILE 241 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 3kjpA1 ILE 241 HG13 -0.08 -0.04 -0.30 -0.04 1.21 0.74 3kjpA1 ILE 241 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 3kjpA1 ILE 241 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.63 3kjpA1 TYR 242 H 0.08 0.69 0.29 -0.55 8.29 8.79 3kjpA1 TYR 242 HA -0.05 -0.05 0.73 -0.75 4.56 4.44 3kjpA1 TYR 242 HB2 -0.07 0.19 0.12 -0.04 3.06 3.26 3kjpA1 TYR 242 HB3 -0.10 0.01 -0.08 -0.04 2.98 2.77 3kjpA1 TYR 242 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.98 3kjpA1 TYR 242 HE2 0.22 0.00 -0.05 -0.04 6.85 6.98 3kjpA1 SER 243 H 0.08 0.07 0.01 -0.55 8.46 8.08 3kjpA1 SER 243 HA 0.16 -0.04 0.28 -0.75 4.49 4.13 3kjpA1 SER 243 HB2 0.11 0.10 -0.28 -0.04 3.95 3.85 3kjpA1 SER 243 HB3 0.09 0.08 0.00 -0.04 3.93 4.06 3kjpA1 LEU 244 H -0.12 0.42 0.05 -0.55 8.37 8.18 3kjpA1 LEU 244 HA 0.07 0.07 0.50 -0.75 4.35 4.24 3kjpA1 LEU 244 HB2 -0.21 -0.01 -0.02 -0.04 1.64 1.37 3kjpA1 LEU 244 HB3 -0.57 0.01 0.03 -0.04 1.64 1.08 3kjpA1 LEU 244 HG 0.27 0.03 -0.22 -0.04 1.64 1.68 3kjpA1 LEU 244 HD13 0.11 0.02 -0.23 -0.04 0.93 0.79 3kjpA1 LEU 244 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 3kjpA1 HIS 245 H 0.22 0.51 0.36 -0.55 8.41 8.95 3kjpA1 HIS 245 HA -0.09 0.29 1.15 -0.75 4.63 5.23 3kjpA1 HIS 245 HB2 0.20 0.03 0.01 -0.04 3.26 3.46 3kjpA1 HIS 245 HB3 0.06 -0.07 0.22 -0.04 3.20 3.36 3kjpA1 HIS 245 HD2 0.27 -0.10 -0.09 -0.04 6.97 7.00 3kjpA1 HIS 245 HE1 -0.42 -0.06 -0.10 -0.04 7.75 7.13 3kjpA1 THR 246 H -0.13 0.60 0.36 -0.55 8.28 8.56 3kjpA1 THR 246 HA -0.50 0.32 1.04 -0.75 4.39 4.49 3kjpA1 THR 246 HB -0.43 0.03 -0.00 -0.04 4.32 3.88 3kjpA1 THR 246 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.10 3kjpA1 LYS 247 H -0.54 0.46 0.29 -0.55 8.42 8.07 3kjpA1 LYS 247 HA -0.36 0.15 0.88 -0.75 4.32 4.23 3kjpA1 LYS 247 HB2 -0.42 0.03 -0.17 -0.04 1.87 1.27 3kjpA1 LYS 247 HB3 -0.30 -0.11 0.03 -0.04 1.79 1.37 3kjpA1 LYS 247 HG2 -0.21 0.09 -0.36 -0.04 1.46 0.93 3kjpA1 LYS 247 HG3 -0.21 0.02 0.04 -0.04 1.46 1.27 3kjpA1 LYS 247 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.43 3kjpA1 LYS 247 HD3 -0.16 -0.07 -0.09 -0.04 1.68 1.32 3kjpA1 LYS 247 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 3kjpA1 LYS 247 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 3kjpA1 LEU 248 H -0.25 0.20 0.16 -0.55 8.37 7.93 3kjpA1 LEU 248 HA -0.33 0.15 0.79 -0.75 4.35 4.20 3kjpA1 LEU 248 HB2 -0.31 -0.00 0.13 -0.04 1.64 1.41 3kjpA1 LEU 248 HB3 -0.24 -0.06 0.13 -0.04 1.64 1.42 3kjpA1 LEU 248 HG -0.35 0.02 -0.26 -0.04 1.64 1.01 3kjpA1 LEU 248 HD13 -0.97 0.04 -0.08 -0.04 0.93 -0.12 3kjpA1 LEU 248 HD23 -0.36 -0.01 -0.04 -0.04 0.89 0.43 3kjpA1 GLN 249 H -0.22 0.80 0.44 -0.55 8.47 8.94 3kjpA1 GLN 249 HA -0.12 0.11 0.82 -0.75 4.36 4.41 3kjpA1 GLN 249 HB2 -0.12 0.03 0.00 -0.04 2.15 2.02 3kjpA1 GLN 249 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.95 3kjpA1 GLN 249 HG2 0.03 -0.06 -0.09 -0.04 2.40 2.24 3kjpA1 GLN 249 HG3 -0.02 -0.10 -0.22 -0.04 2.39 2.01 3kjpA1 GLN 249 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.93 3kjpA1 GLN 249 HE22 -0.01 0.27 0.19 -0.04 7.69 8.10 3kjpA1 SER 250 H -0.08 0.13 0.14 -0.55 8.46 8.11 3kjpA1 SER 250 HA -0.08 0.58 1.10 -0.75 4.49 5.34 3kjpA1 SER 250 HB2 -0.06 0.03 0.22 -0.04 3.95 4.10 3kjpA1 SER 250 HB3 -0.10 -0.01 -0.05 -0.04 3.93 3.73 3kjpA1 MET 251 H -0.03 0.12 0.01 -0.55 8.47 8.02 3kjpA1 MET 251 HA -0.01 0.30 0.76 -0.75 4.52 4.82 3kjpA1 MET 251 HB2 -0.02 0.02 -0.17 -0.04 2.15 1.94 3kjpA1 MET 251 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.00 3kjpA1 MET 251 HG2 -0.00 -0.03 -0.07 -0.04 2.63 2.48 3kjpA1 MET 251 HG3 0.00 0.12 -0.17 -0.04 2.56 2.47 3kjpA1 MET 251 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 3kjpA1 ASN 252 H 0.01 0.56 0.13 -0.55 8.53 8.69 3kjpA1 ASN 252 HA 0.04 0.19 0.60 -0.75 4.76 4.84 3kjpA1 ASN 252 HB2 0.04 -0.05 0.13 -0.04 2.88 2.96 3kjpA1 ASN 252 HB3 0.03 0.10 -0.03 -0.04 2.79 2.86 3kjpA1 ASN 252 HD21 0.02 0.05 -0.08 -0.04 7.03 6.97 3kjpA1 ASN 252 HD22 0.02 0.08 -0.07 -0.04 7.74 7.73 3kjpA1 SER 253 H 0.05 0.18 0.13 -0.55 8.46 8.27 3kjpA1 SER 253 HA 0.03 0.14 0.39 -0.75 4.49 4.30 3kjpA1 SER 253 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 3kjpA1 SER 253 HB3 0.05 0.02 0.12 -0.04 3.93 4.08 3kjpA1 GLU 254 H 0.02 -0.01 -0.45 -0.55 8.60 7.62 3kjpA1 GLU 254 HA 0.01 0.23 0.73 -0.75 4.29 4.51 3kjpA1 GLU 254 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 3kjpA1 GLU 254 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 3kjpA1 GLU 254 HG2 0.01 0.07 -0.07 -0.04 2.34 2.32 3kjpA1 GLU 254 HG3 0.02 -0.12 -0.16 -0.04 2.34 2.04 3kjpA1 ASN 255 H 0.01 0.42 -0.46 -0.55 8.53 7.96 3kjpA1 ASN 255 HA 0.01 0.09 0.22 -0.75 4.76 4.33 3kjpA1 ASN 255 HB2 0.01 0.18 -0.16 -0.04 2.88 2.86 3kjpA1 ASN 255 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 3kjpA1 ASN 255 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 3kjpA1 ASN 255 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 3kjpA1 GLN 256 H 0.01 -0.07 -0.22 -0.55 8.47 7.64 3kjpA1 GLN 256 HA 0.00 0.21 0.84 -0.75 4.36 4.66 3kjpA1 GLN 256 HB2 0.01 -0.13 -0.06 -0.04 2.15 1.93 3kjpA1 GLN 256 HB3 0.01 0.11 -0.02 -0.04 2.02 2.08 3kjpA1 GLN 256 HG2 0.01 0.07 -0.07 -0.04 2.40 2.36 3kjpA1 GLN 256 HG3 0.01 0.04 -0.27 -0.04 2.39 2.12 3kjpA1 GLN 256 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3kjpA1 GLN 256 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 3kjpA1 THR 257 H 0.00 0.13 0.15 -0.55 8.28 8.02 3kjpA1 THR 257 HA -0.01 0.28 0.73 -0.75 4.39 4.64 3kjpA1 THR 257 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 3kjpA1 THR 257 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.17 3kjpA1 MET 258 H -0.02 0.60 0.17 -0.55 8.47 8.67 3kjpA1 MET 258 HA 0.01 0.09 0.38 -0.75 4.52 4.24 3kjpA1 MET 258 HB2 0.02 -0.07 0.05 -0.04 2.15 2.10 3kjpA1 MET 258 HB3 0.01 0.11 0.01 -0.04 2.03 2.12 3kjpA1 MET 258 HG2 0.02 -0.04 -0.25 -0.04 2.63 2.32 3kjpA1 MET 258 HG3 0.01 0.03 -0.67 -0.04 2.56 1.89 3kjpA1 MET 258 HE3 0.03 0.00 -0.34 -0.04 2.10 1.74 3kjpA1 LEU 259 H 0.01 0.22 0.09 -0.55 8.37 8.14 3kjpA1 LEU 259 HA -0.12 0.37 0.95 -0.75 4.35 4.79 3kjpA1 LEU 259 HB2 0.06 -0.04 0.12 -0.04 1.64 1.73 3kjpA1 LEU 259 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.47 3kjpA1 LEU 259 HG -0.02 -0.04 -0.35 -0.04 1.64 1.19 3kjpA1 LEU 259 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.99 3kjpA1 LEU 259 HD23 -0.21 0.03 0.05 -0.04 0.89 0.71 3kjpA1 SER 260 H -0.13 0.51 0.30 -0.55 8.46 8.60 3kjpA1 SER 260 HA 0.05 0.31 0.55 -0.75 4.49 4.65 3kjpA1 SER 260 HB2 0.13 0.13 -0.11 -0.04 3.95 4.06 3kjpA1 SER 260 HB3 0.07 -0.01 -0.19 -0.04 3.93 3.76 3kjpA1 LEU 261 H 0.06 0.74 0.12 -0.55 8.37 8.74 3kjpA1 LEU 261 HA -0.31 0.17 0.96 -0.75 4.35 4.41 3kjpA1 LEU 261 HB2 0.06 -0.01 -0.12 -0.04 1.64 1.53 3kjpA1 LEU 261 HB3 0.01 -0.03 0.01 -0.04 1.64 1.60 3kjpA1 LEU 261 HG -0.67 0.03 -0.14 -0.04 1.64 0.82 3kjpA1 LEU 261 HD13 -0.20 0.01 -0.18 -0.04 0.93 0.51 3kjpA1 LEU 261 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.88 3kjpA1 GLU 262 H -0.57 0.78 0.38 -0.55 8.60 8.65 3kjpA1 GLU 262 HA -2.02 0.05 0.83 -0.75 4.29 2.40 3kjpA1 GLU 262 HB2 -0.67 0.02 0.08 -0.04 2.09 1.47 3kjpA1 GLU 262 HB3 -2.16 -0.04 0.02 -0.04 1.99 -0.24 3kjpA1 GLU 262 HG2 -0.72 -0.07 -0.10 -0.04 2.34 1.42 3kjpA1 GLU 262 HG3 -0.45 0.15 0.01 -0.04 2.34 2.01 3kjpA1 PHE 263 H -0.55 0.22 0.23 -0.55 8.34 7.68 3kjpA1 PHE 263 HA -0.10 0.38 0.96 -0.75 4.62 5.11 3kjpA1 PHE 263 HB2 0.18 0.17 0.27 -0.04 3.15 3.72 3kjpA1 PHE 263 HB3 0.07 -0.05 -0.02 -0.04 3.06 3.02 3kjpA1 PHE 263 HD2 0.18 0.02 -0.09 -0.04 7.28 7.34 3kjpA1 PHE 263 HE2 0.16 0.00 -0.08 -0.04 7.38 7.42 3kjpA1 PHE 263 HZ 0.08 0.03 -0.08 -0.04 7.32 7.30 3kjpA1 HIS 264 H 0.13 0.71 0.35 -0.55 8.41 9.06 3kjpA1 HIS 264 HA 0.22 0.27 1.10 -0.75 4.63 5.46 3kjpA1 HIS 264 HB2 -0.31 0.01 0.07 -0.04 3.26 2.99 3kjpA1 HIS 264 HB3 -0.26 -0.04 -0.05 -0.04 3.20 2.81 3kjpA1 HIS 264 HD2 -0.31 0.14 -0.27 -0.04 6.97 6.49 3kjpA1 HIS 264 HE1 0.19 -0.03 -0.08 -0.04 7.75 7.79 3kjpA1 LEU 265 H 0.21 0.60 0.24 -0.55 8.37 8.88 3kjpA1 LEU 265 HA 0.06 0.23 0.88 -0.75 4.35 4.77 3kjpA1 LEU 265 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.54 3kjpA1 LEU 265 HB3 0.01 -0.15 0.22 -0.04 1.64 1.68 3kjpA1 LEU 265 HG -0.53 0.08 -0.14 -0.04 1.64 1.01 3kjpA1 LEU 265 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 3kjpA1 LEU 265 HD23 -0.31 -0.04 -0.09 -0.04 0.89 0.42 3kjpA1 HIS 266 H 0.09 0.23 -0.04 -0.55 8.41 8.15 3kjpA1 HIS 266 HA 0.25 -0.07 0.41 -0.75 4.63 4.47 3kjpA1 HIS 266 HB2 0.12 0.08 0.05 -0.04 3.26 3.48 3kjpA1 HIS 266 HB3 0.04 -0.00 0.05 -0.04 3.20 3.25 3kjpA1 HIS 266 HD2 0.18 0.08 -0.01 -0.04 6.97 7.18 3kjpA1 HIS 266 HE1 -0.36 -0.01 -0.06 -0.04 7.75 7.27 3kjpA1 GLY 267 H 0.23 -0.00 0.15 -0.55 8.43 8.25 3kjpA1 GLY 267 HA2 0.13 0.09 0.43 -0.51 4.01 4.15 3kjpA1 GLY 267 HA3 0.12 -0.08 0.31 -0.51 4.01 3.84 3kjpA1 GLY 268 H -0.09 -0.03 0.20 -0.55 8.43 7.96 3kjpA1 GLY 268 HA2 -0.05 -0.03 0.39 -0.51 4.01 3.80 3kjpA1 GLY 268 HA3 0.02 0.14 0.79 -0.51 4.01 4.46 3kjpA1 THR 269 H -0.07 0.01 0.16 -0.55 8.28 7.83 3kjpA1 THR 269 HA -0.02 0.49 0.94 -0.75 4.39 5.05 3kjpA1 THR 269 HB -0.39 0.05 0.11 -0.04 4.32 4.05 3kjpA1 THR 269 HG23 -0.89 0.01 -0.16 -0.04 1.22 0.13 3kjpA1 SER 270 H 0.01 0.01 0.06 -0.55 8.46 7.99 3kjpA1 SER 270 HA 0.02 0.01 0.41 -0.75 4.49 4.18 3kjpA1 SER 270 HB2 0.05 0.08 0.04 -0.04 3.95 4.07 3kjpA1 SER 270 HB3 0.08 0.03 0.04 -0.04 3.93 4.04 3kjpA1 TYR 271 H -0.06 0.09 0.16 -0.55 8.29 7.93 3kjpA1 TYR 271 HA 0.20 0.00 0.32 -0.75 4.56 4.33 3kjpA1 TYR 271 HB2 -0.11 0.05 -0.38 -0.04 3.06 2.57 3kjpA1 TYR 271 HB3 -0.05 0.04 0.16 -0.04 2.98 3.08 3kjpA1 TYR 271 HD2 -0.05 -0.02 -0.01 -0.04 7.15 7.03 3kjpA1 TYR 271 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 3kjpA1 GLY 272 H 0.12 0.28 -0.41 -0.55 8.43 7.87 3kjpA1 GLY 272 HA2 -0.23 -0.03 0.34 -0.51 4.01 3.58 3kjpA1 GLY 272 HA3 -0.29 0.12 0.56 -0.51 4.01 3.88 3kjpA1 ARG 273 H 0.07 0.31 -0.41 -0.55 8.46 7.87 3kjpA1 ARG 273 HA 0.07 0.30 0.30 -0.75 4.34 4.25 3kjpA1 ARG 273 HB2 0.13 -0.09 -0.04 -0.04 1.90 1.85 3kjpA1 ARG 273 HB3 0.07 -0.00 -0.05 -0.04 1.80 1.77 3kjpA1 ARG 273 HG2 0.09 0.12 0.07 -0.04 1.67 1.91 3kjpA1 ARG 273 HG3 0.08 0.14 -0.02 -0.04 1.67 1.82 3kjpA1 ARG 273 HD2 0.18 -0.08 0.02 -0.04 3.22 3.29 3kjpA1 ARG 273 HD3 0.15 -0.09 0.00 -0.04 3.22 3.24 3kjpA1 GLY 274 H 0.05 0.39 0.38 -0.55 8.43 8.70 3kjpA1 GLY 274 HA2 0.08 -0.04 0.37 -0.51 4.01 3.91 3kjpA1 GLY 274 HA3 0.14 0.16 0.45 -0.51 4.01 4.25 3kjpA1 ILE 275 H 0.18 0.27 0.20 -0.55 8.25 8.35 3kjpA1 ILE 275 HA 0.15 0.30 1.19 -0.75 4.18 5.06 3kjpA1 ILE 275 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 3kjpA1 ILE 275 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.38 3kjpA1 ILE 275 HG13 0.00 -0.12 -0.47 -0.04 1.21 0.57 3kjpA1 ILE 275 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 3kjpA1 ILE 275 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 3kjpA1 ARG 276 H 0.19 0.61 0.35 -0.55 8.46 9.06 3kjpA1 ARG 276 HA 0.25 0.15 0.92 -0.75 4.34 4.90 3kjpA1 ARG 276 HB2 0.42 0.04 -0.05 -0.04 1.90 2.26 3kjpA1 ARG 276 HB3 0.49 -0.02 0.08 -0.04 1.80 2.31 3kjpA1 ARG 276 HG2 0.44 0.01 -0.22 -0.04 1.67 1.85 3kjpA1 ARG 276 HG3 0.32 -0.06 0.06 -0.04 1.67 1.96 3kjpA1 ARG 276 HD2 0.23 -0.00 0.01 -0.04 3.22 3.42 3kjpA1 ARG 276 HD3 0.28 0.12 -0.05 -0.04 3.22 3.53 3kjpA1 VAL 277 H 0.12 0.14 0.12 -0.55 8.24 8.07 3kjpA1 VAL 277 HA 0.05 0.14 0.70 -0.75 4.13 4.27 3kjpA1 VAL 277 HB 0.04 -0.04 0.12 -0.04 2.12 2.19 3kjpA1 VAL 277 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 3kjpA1 VAL 277 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3kjpA1 LEU 278 H 0.05 0.70 0.28 -0.55 8.37 8.85 3kjpA1 LEU 278 HA -0.16 0.15 0.73 -0.75 4.35 4.31 3kjpA1 LEU 278 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.49 3kjpA1 LEU 278 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.34 3kjpA1 LEU 278 HG -0.04 0.02 -0.25 -0.04 1.64 1.33 3kjpA1 LEU 278 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.61 3kjpA1 LEU 278 HD23 -0.34 0.02 -0.14 -0.04 0.89 0.39 3kjpA1 PRO 279 HA 0.05 0.13 0.56 -0.51 4.44 4.66 3kjpA1 PRO 279 HB2 0.02 -0.12 0.07 -0.04 2.28 2.21 3kjpA1 PRO 279 HB3 0.05 0.11 0.09 -0.04 2.02 2.23 3kjpA1 PRO 279 HG2 -0.04 -0.11 -0.03 -0.04 2.03 1.82 3kjpA1 PRO 279 HG3 0.12 0.12 0.02 -0.04 2.03 2.24 3kjpA1 PRO 279 HD2 -0.36 0.06 0.21 -0.04 3.68 3.54 3kjpA1 PRO 279 HD3 0.08 0.30 0.17 -0.04 3.65 4.15 3kjpA1 GLU 280 H 0.04 0.19 0.17 -0.55 8.60 8.45 3kjpA1 GLU 280 HA -0.09 0.14 0.47 -0.75 4.29 4.06 3kjpA1 GLU 280 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 3kjpA1 GLU 280 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 3kjpA1 GLU 280 HG2 0.10 0.04 0.04 -0.04 2.34 2.47 3kjpA1 GLU 280 HG3 0.17 -0.02 0.08 -0.04 2.34 2.53 3kjpA1 SER 281 H -0.01 0.01 -0.46 -0.55 8.46 7.45 3kjpA1 SER 281 HA -0.02 0.15 0.48 -0.75 4.49 4.34 3kjpA1 SER 281 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 3kjpA1 SER 281 HB3 0.00 -0.00 0.03 -0.04 3.93 3.91 3kjpA1 ASN 282 H -0.09 0.38 -0.55 -0.55 8.53 7.72 3kjpA1 ASN 282 HA -0.07 0.11 0.67 -0.75 4.76 4.72 3kjpA1 ASN 282 HB2 -0.25 0.05 0.04 -0.04 2.88 2.68 3kjpA1 ASN 282 HB3 -0.19 0.11 0.09 -0.04 2.79 2.76 3kjpA1 ASN 282 HD21 -0.27 0.02 -0.02 -0.04 7.03 6.71 3kjpA1 ASN 282 HD22 -0.66 0.07 -0.01 -0.04 7.74 7.10 3kjpA1 SER 283 H -0.04 0.22 0.17 -0.55 8.46 8.26 3kjpA1 SER 283 HA -0.06 0.11 0.35 -0.75 4.49 4.14 3kjpA1 SER 283 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 3kjpA1 SER 283 HB3 -0.02 0.07 0.13 -0.04 3.93 4.07 3kjpA1 ASP 284 H -0.09 0.09 -0.24 -0.55 8.40 7.62 3kjpA1 ASP 284 HA -0.07 0.12 0.45 -0.75 4.63 4.37 3kjpA1 ASP 284 HB2 -0.10 -0.02 -0.01 -0.04 2.71 2.54 3kjpA1 ASP 284 HB3 -0.07 0.06 -0.03 -0.04 2.70 2.62 3kjpA1 VAL 285 H -0.17 0.23 -0.38 -0.55 8.24 7.38 3kjpA1 VAL 285 HA -0.35 0.06 0.44 -0.75 4.13 3.52 3kjpA1 VAL 285 HB -0.25 0.27 0.11 -0.04 2.12 2.21 3kjpA1 VAL 285 HG13 -0.87 -0.02 -0.10 -0.04 0.97 -0.06 3kjpA1 VAL 285 HG23 -0.22 0.01 -0.11 -0.04 0.95 0.60 3kjpA1 ASP 286 H -0.15 0.29 -0.21 -0.55 8.40 7.79 3kjpA1 ASP 286 HA -0.15 0.03 0.33 -0.75 4.63 4.09 3kjpA1 ASP 286 HB2 -0.08 0.15 0.16 -0.04 2.71 2.90 3kjpA1 ASP 286 HB3 -0.07 -0.03 -0.02 -0.04 2.70 2.55 3kjpA1 GLN 287 H -0.10 0.36 -0.21 -0.55 8.47 7.96 3kjpA1 GLN 287 HA -0.07 0.03 0.44 -0.75 4.36 4.01 3kjpA1 GLN 287 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 3kjpA1 GLN 287 HB3 -0.08 0.09 0.11 -0.04 2.02 2.11 3kjpA1 GLN 287 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.32 3kjpA1 GLN 287 HG3 -0.06 0.01 -0.18 -0.04 2.39 2.11 3kjpA1 GLN 287 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.91 3kjpA1 GLN 287 HE22 -0.06 -0.04 0.04 -0.04 7.69 7.59 3kjpA1 LEU 288 H -0.15 0.46 -0.19 -0.55 8.37 7.94 3kjpA1 LEU 288 HA -0.14 0.04 0.43 -0.75 4.35 3.92 3kjpA1 LEU 288 HB2 -0.14 0.05 0.10 -0.04 1.64 1.61 3kjpA1 LEU 288 HB3 -0.26 0.08 0.19 -0.04 1.64 1.61 3kjpA1 LEU 288 HG -0.13 -0.04 -0.30 -0.04 1.64 1.14 3kjpA1 LEU 288 HD13 -0.19 -0.01 0.06 -0.04 0.93 0.75 3kjpA1 LEU 288 HD23 0.01 -0.03 -0.21 -0.04 0.89 0.63 3kjpA1 LYS 289 H -0.22 0.68 -0.14 -0.55 8.42 8.19 3kjpA1 LYS 289 HA -0.08 -0.02 0.33 -0.75 4.32 3.80 3kjpA1 LYS 289 HB2 -0.12 0.18 0.12 -0.04 1.87 2.01 3kjpA1 LYS 289 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.62 3kjpA1 LYS 289 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 3kjpA1 LYS 289 HG3 -0.44 0.10 0.04 -0.04 1.46 1.12 3kjpA1 LYS 289 HD2 -0.17 0.02 -0.07 -0.04 1.69 1.43 3kjpA1 LYS 289 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 3kjpA1 LYS 289 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 3kjpA1 LYS 289 HE3 -0.32 -0.02 -0.04 -0.04 2.99 2.57 3kjpA1 LYS 290 H -0.09 0.40 -0.34 -0.55 8.42 7.84 3kjpA1 LYS 290 HA -0.04 0.01 0.51 -0.75 4.32 4.04 3kjpA1 LYS 290 HB2 -0.06 0.17 0.16 -0.04 1.87 2.10 3kjpA1 LYS 290 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 3kjpA1 LYS 290 HG2 -0.06 0.25 0.12 -0.04 1.46 1.72 3kjpA1 LYS 290 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.37 3kjpA1 LYS 290 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 3kjpA1 LYS 290 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 3kjpA1 LYS 290 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3kjpA1 LYS 290 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3kjpA1 ASP 291 H -0.11 0.49 -0.04 -0.55 8.40 8.20 3kjpA1 ASP 291 HA -0.08 0.00 0.52 -0.75 4.63 4.32 3kjpA1 ASP 291 HB2 -0.17 0.16 0.22 -0.04 2.71 2.88 3kjpA1 ASP 291 HB3 -0.14 -0.02 0.11 -0.04 2.70 2.62 3kjpA1 LEU 292 H -0.21 0.60 -0.17 -0.55 8.37 8.05 3kjpA1 LEU 292 HA -0.62 -0.03 0.41 -0.75 4.35 3.35 3kjpA1 LEU 292 HB2 -0.10 0.14 0.10 -0.04 1.64 1.74 3kjpA1 LEU 292 HB3 -0.22 -0.06 -0.03 -0.04 1.64 1.28 3kjpA1 LEU 292 HG -0.33 0.31 -0.14 -0.04 1.64 1.43 3kjpA1 LEU 292 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 3kjpA1 LEU 292 HD23 -1.72 -0.02 -0.32 -0.04 0.89 -1.21 3kjpA1 GLU 293 H -0.04 0.53 -0.14 -0.55 8.60 8.41 3kjpA1 GLU 293 HA 0.09 -0.00 0.40 -0.75 4.29 4.02 3kjpA1 GLU 293 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 3kjpA1 GLU 293 HB3 0.00 0.10 0.17 -0.04 1.99 2.22 3kjpA1 GLU 293 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.20 3kjpA1 GLU 293 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 3kjpA1 SER 294 H -0.01 0.55 -0.15 -0.55 8.46 8.30 3kjpA1 SER 294 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 3kjpA1 SER 294 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 3kjpA1 SER 294 HB3 -0.02 0.11 0.20 -0.04 3.93 4.19 3kjpA1 ALA 295 H 0.01 0.60 -0.09 -0.55 8.40 8.37 3kjpA1 ALA 295 HA 0.09 0.01 0.46 -0.75 4.34 4.15 3kjpA1 ALA 295 HB3 0.13 0.04 0.19 -0.04 1.41 1.73 3kjpA1 ASN 296 H 0.22 0.72 -0.10 -0.55 8.53 8.83 3kjpA1 ASN 296 HA 0.26 -0.05 0.32 -0.75 4.76 4.54 3kjpA1 ASN 296 HB2 0.23 0.19 0.19 -0.04 2.88 3.45 3kjpA1 ASN 296 HB3 0.15 -0.03 -0.08 -0.04 2.79 2.79 3kjpA1 ASN 296 HD21 0.52 -0.08 -0.05 -0.04 7.03 7.38 3kjpA1 ASN 296 HD22 0.39 0.04 -0.12 -0.04 7.74 8.00 3kjpA1 LEU 297 H 0.09 0.42 -0.35 -0.55 8.37 7.98 3kjpA1 LEU 297 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 3kjpA1 LEU 297 HB2 0.04 0.19 0.15 -0.04 1.64 1.98 3kjpA1 LEU 297 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 3kjpA1 LEU 297 HG 0.05 0.15 0.07 -0.04 1.64 1.86 3kjpA1 LEU 297 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.88 3kjpA1 LEU 297 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 3kjpA1 THR 298 H 0.07 0.34 -0.19 -0.55 8.28 7.95 3kjpA1 THR 298 HA 0.04 0.01 0.52 -0.75 4.39 4.20 3kjpA1 THR 298 HB 0.07 0.11 0.19 -0.04 4.32 4.65 3kjpA1 THR 298 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.11 3kjpA1 ALA 299 H 0.09 0.50 -0.07 -0.55 8.40 8.38 3kjpA1 ALA 299 HA 0.05 0.04 0.21 -0.75 4.34 3.88 3kjpA1 ALA 299 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44