============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 5 0.900 2.748 0.754 22.571 -99.200 -91.000 PHE 12 1.000 -4.579 5.612 9.589 -99.200 -91.000 PHE 14 1.000 -10.597 15.570 12.372 -99.200 -91.000 PHE 16 1.000 -4.998 7.320 6.661 -99.200 -91.000 TRP 21 1.040 -5.258 11.937 -2.187 -99.200 -91.000 TRP6 21 1.020 -6.350 10.880 -3.991 -99.200 -91.000 HIS 26 0.900 3.754 16.907 -3.248 -99.200 -91.000 TYR 29 0.840 0.253 8.996 4.118 -99.200 -91.000 TYR 32 0.840 7.289 -4.197 6.266 -99.200 -91.000 HIS 38 0.900 10.623 -19.267 7.836 -99.200 -91.000 TRP 42 1.040 1.679 -19.894 4.780 -99.200 -91.000 TRP6 42 1.020 1.914 -21.240 2.857 -99.200 -91.000 PHE 51 1.000 8.152 -1.481 3.166 -99.200 -91.000 HIS 58 0.900 3.572 16.847 -11.546 -99.200 -91.000 HIS 60 0.900 15.693 16.674 -9.925 -99.200 -91.000 PHE 62 1.000 14.144 13.354 -15.842 -99.200 -91.000 HIS 67 0.900 5.181 8.071 -7.063 -99.200 -91.000 PHE 72 1.000 7.677 -3.164 -2.817 -99.200 -91.000 PHE 78 1.000 18.323 -2.691 4.020 -99.200 -91.000 TRP 79 1.040 13.524 -5.544 3.424 -99.200 -91.000 TRP6 79 1.020 11.797 -7.037 3.986 -99.200 -91.000 TYR 87 0.840 10.507 -11.416 6.086 -99.200 -91.000 PHE 92 1.000 -3.349 -2.663 4.219 -99.200 -91.000 TRP 95 1.040 -2.346 8.410 -4.282 -99.200 -91.000 TRP6 95 1.020 -1.487 8.411 -6.469 -99.200 -91.000 PHE 99 1.000 2.586 7.179 -16.167 -99.200 -91.000 PHE 108 1.000 13.739 -6.404 -7.015 -99.200 -91.000 HIS 114 0.900 13.547 -11.306 -5.065 -99.200 -91.000 TYR 125 0.840 -4.237 11.239 -10.209 -99.200 -91.000 TYR 150 0.840 -16.416 -3.077 1.559 -99.200 -91.000 PHE 153 1.000 -11.578 3.131 6.678 -99.200 -91.000 HIS 155 0.900 -6.246 -6.768 7.356 -99.200 -91.000 TRP 157 1.040 -8.746 0.720 13.840 -99.200 -91.000 TRP6 157 1.020 -8.542 -1.474 14.682 -99.200 -91.000 PHE 160 1.000 1.336 4.933 10.786 -99.200 -91.000 HIS 163 0.900 -6.087 0.432 20.403 -99.200 -91.000 PHE 168 1.000 -13.056 -3.636 14.567 -99.200 -91.000 TRP 171 1.040 -14.349 6.273 3.131 -99.200 -91.000 TRP6 171 1.020 -12.026 6.460 2.792 -99.200 -91.000 HIS 177 0.900 -14.774 6.235 -3.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kemA4 GLU 1 H 0.04 0.00 0.05 -0.55 8.60 8.15 2kemA4 GLU 1 HA 0.03 -0.07 0.20 -0.75 4.29 3.69 2kemA4 GLU 1 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 2kemA4 GLU 1 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.96 2kemA4 GLU 1 HG2 -0.03 0.25 -0.02 -0.04 2.34 2.50 2kemA4 GLU 1 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 2kemA4 ILE 2 H 0.04 0.08 0.14 -0.55 8.25 7.96 2kemA4 ILE 2 HA -0.05 0.23 0.67 -0.75 4.18 4.28 2kemA4 ILE 2 HB -0.04 -0.20 0.13 -0.04 1.89 1.73 2kemA4 ILE 2 HG12 -0.24 0.25 -0.35 -0.04 1.49 1.11 2kemA4 ILE 2 HG13 -0.42 -0.10 -0.38 -0.04 1.21 0.27 2kemA4 ILE 2 HG23 -0.07 0.04 0.15 -0.04 0.93 1.01 2kemA4 ILE 2 HD13 -0.63 0.01 -0.04 -0.04 0.88 0.18 2kemA4 LEU 3 H -0.03 0.18 0.20 -0.55 8.37 8.17 2kemA4 LEU 3 HA 0.02 0.17 0.59 -0.75 4.35 4.37 2kemA4 LEU 3 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 2kemA4 LEU 3 HB3 -0.04 -0.06 0.22 -0.04 1.64 1.71 2kemA4 LEU 3 HG -0.20 0.03 -0.14 -0.04 1.64 1.29 2kemA4 LEU 3 HD13 -0.92 0.02 0.11 -0.04 0.93 0.10 2kemA4 LEU 3 HD23 -0.07 0.01 0.04 -0.04 0.89 0.82 2kemA4 ARG 4 H -0.04 -0.00 0.09 -0.55 8.46 7.95 2kemA4 ARG 4 HA -0.17 0.33 0.69 -0.75 4.34 4.44 2kemA4 ARG 4 HB2 -0.04 -0.08 0.14 -0.04 1.90 1.88 2kemA4 ARG 4 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 2kemA4 ARG 4 HG2 -0.10 0.07 0.15 -0.04 1.67 1.75 2kemA4 ARG 4 HG3 -0.07 0.03 0.16 -0.04 1.67 1.74 2kemA4 ARG 4 HD2 -0.00 -0.11 0.05 -0.04 3.22 3.12 2kemA4 ARG 4 HD3 -0.04 0.01 0.07 -0.04 3.22 3.22 2kemA4 HIS 5 H 0.03 -0.17 -0.58 -0.55 8.41 7.15 2kemA4 HIS 5 HA -0.11 0.24 0.73 -0.75 4.63 4.73 2kemA4 HIS 5 HB2 -0.08 -0.13 0.08 -0.04 3.26 3.09 2kemA4 HIS 5 HB3 -0.09 -0.01 0.02 -0.04 3.20 3.08 2kemA4 HIS 5 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 2kemA4 HIS 5 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 2kemA4 SER 6 H -0.07 0.38 -0.14 -0.55 8.46 8.08 2kemA4 SER 6 HA -0.32 -0.25 0.45 -0.75 4.49 3.62 2kemA4 SER 6 HB2 -0.48 0.34 0.52 -0.04 3.95 4.28 2kemA4 SER 6 HB3 -0.16 -0.05 -0.05 -0.04 3.93 3.63 2kemA4 MET 7 H -0.25 -0.06 0.25 -0.55 8.47 7.86 2kemA4 MET 7 HA -0.07 0.19 0.56 -0.75 4.52 4.45 2kemA4 MET 7 HB2 -0.29 0.15 -0.05 -0.04 2.15 1.92 2kemA4 MET 7 HB3 -0.32 -0.03 0.10 -0.04 2.03 1.74 2kemA4 MET 7 HG2 -0.53 0.02 -0.02 -0.04 2.63 2.06 2kemA4 MET 7 HG3 -0.24 -0.13 0.10 -0.04 2.56 2.25 2kemA4 MET 7 HE3 0.14 0.13 0.02 -0.04 2.10 2.34 2kemA4 ASP 8 H -0.13 0.08 0.12 -0.55 8.40 7.92 2kemA4 ASP 8 HA -0.05 0.27 0.72 -0.75 4.63 4.83 2kemA4 ASP 8 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 2kemA4 ASP 8 HB3 -0.04 -0.08 -0.12 -0.04 2.70 2.42 2kemA4 PRO 9 HA 0.06 0.08 0.33 -0.51 4.44 4.40 2kemA4 PRO 9 HB2 0.06 0.02 0.05 -0.04 2.28 2.38 2kemA4 PRO 9 HB3 0.07 0.07 0.08 -0.04 2.02 2.21 2kemA4 PRO 9 HG2 0.02 0.02 0.11 -0.04 2.03 2.15 2kemA4 PRO 9 HG3 0.03 0.20 0.16 -0.04 2.03 2.37 2kemA4 PRO 9 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2kemA4 PRO 9 HD3 -0.01 0.22 0.27 -0.04 3.65 4.08 2kemA4 PRO 10 HA 0.36 0.12 0.42 -0.51 4.44 4.82 2kemA4 PRO 10 HB2 -0.58 0.05 0.12 -0.04 2.28 1.83 2kemA4 PRO 10 HB3 -0.25 0.05 0.03 -0.04 2.02 1.81 2kemA4 PRO 10 HG2 -0.12 0.04 -0.13 -0.04 2.03 1.78 2kemA4 PRO 10 HG3 -0.11 0.07 -0.00 -0.04 2.03 1.94 2kemA4 PRO 10 HD2 -0.02 -0.04 -0.25 -0.04 3.68 3.33 2kemA4 PRO 10 HD3 0.00 0.16 0.09 -0.04 3.65 3.86 2kemA4 THR 11 H 0.10 0.43 -0.86 -0.55 8.28 7.39 2kemA4 THR 11 HA 0.13 0.20 0.72 -0.75 4.39 4.68 2kemA4 THR 11 HB -0.07 0.10 0.19 -0.04 4.32 4.50 2kemA4 THR 11 HG23 -0.07 0.00 -0.07 -0.04 1.22 1.05 2kemA4 PHE 12 H 0.21 0.26 0.09 -0.55 8.34 8.36 2kemA4 PHE 12 HA 0.17 0.14 0.76 -0.75 4.62 4.93 2kemA4 PHE 12 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 2kemA4 PHE 12 HB3 0.05 0.06 -0.10 -0.04 3.06 3.03 2kemA4 PHE 12 HD2 -0.35 -0.06 -0.29 -0.04 7.28 6.54 2kemA4 PHE 12 HE2 -0.45 0.19 -0.06 -0.04 7.38 7.02 2kemA4 PHE 12 HZ -0.14 0.05 -0.03 -0.04 7.32 7.16 2kemA4 THR 13 H 0.29 0.21 0.07 -0.55 8.28 8.31 2kemA4 THR 13 HA 0.23 0.04 0.27 -0.75 4.39 4.18 2kemA4 THR 13 HB 0.18 0.00 0.06 -0.04 4.32 4.52 2kemA4 THR 13 HG23 0.19 -0.02 0.03 -0.04 1.22 1.37 2kemA4 PHE 14 H 0.34 -0.13 -0.93 -0.55 8.34 7.07 2kemA4 PHE 14 HA 0.05 0.17 0.59 -0.75 4.62 4.68 2kemA4 PHE 14 HB2 0.08 -0.22 -0.12 -0.04 3.15 2.86 2kemA4 PHE 14 HB3 0.09 0.25 -0.21 -0.04 3.06 3.14 2kemA4 PHE 14 HD2 0.04 -0.00 -0.13 -0.04 7.28 7.14 2kemA4 PHE 14 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2kemA4 PHE 14 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 2kemA4 ASN 15 H 0.38 0.11 -0.36 -0.55 8.53 8.12 2kemA4 ASN 15 HA 0.14 0.16 0.66 -0.75 4.76 4.97 2kemA4 ASN 15 HB2 0.33 0.21 0.20 -0.04 2.88 3.57 2kemA4 ASN 15 HB3 0.30 -0.04 -0.04 -0.04 2.79 2.97 2kemA4 ASN 15 HD21 0.15 0.09 0.04 -0.04 7.03 7.27 2kemA4 ASN 15 HD22 0.12 -0.08 0.00 -0.04 7.74 7.74 2kemA4 PHE 16 H 0.56 0.09 0.21 -0.55 8.34 8.65 2kemA4 PHE 16 HA 0.02 0.17 0.42 -0.75 4.62 4.48 2kemA4 PHE 16 HB2 0.09 -0.13 0.12 -0.04 3.15 3.19 2kemA4 PHE 16 HB3 0.27 -0.06 0.03 -0.04 3.06 3.26 2kemA4 PHE 16 HD2 -0.05 0.05 0.05 -0.04 7.28 7.29 2kemA4 PHE 16 HE2 0.04 0.02 -0.06 -0.04 7.38 7.33 2kemA4 PHE 16 HZ 0.20 -0.00 -0.04 -0.04 7.32 7.44 2kemA4 ASN 17 H 0.01 0.15 -0.95 -0.55 8.53 7.19 2kemA4 ASN 17 HA -0.44 -0.05 0.71 -0.75 4.76 4.23 2kemA4 ASN 17 HB2 0.10 -0.14 -0.02 -0.04 2.88 2.79 2kemA4 ASN 17 HB3 -0.11 0.24 -0.04 -0.04 2.79 2.83 2kemA4 ASN 17 HD21 0.32 -0.00 -0.01 -0.04 7.03 7.29 2kemA4 ASN 17 HD22 0.17 -0.20 0.10 -0.04 7.74 7.77 2kemA4 ASN 18 H -2.42 0.04 0.09 -0.55 8.53 5.69 2kemA4 ASN 18 HA -0.84 -0.13 0.28 -0.75 4.76 3.31 2kemA4 ASN 18 HB2 -0.33 0.27 -0.27 -0.04 2.88 2.51 2kemA4 ASN 18 HB3 -0.20 -0.01 0.25 -0.04 2.79 2.79 2kemA4 ASN 18 HD21 0.04 -0.04 0.10 -0.04 7.03 7.09 2kemA4 ASN 18 HD22 0.07 0.03 0.14 -0.04 7.74 7.94 2kemA4 GLU 19 H -1.55 0.08 -0.67 -0.55 8.60 5.92 2kemA4 GLU 19 HA -0.17 0.09 0.63 -0.75 4.29 4.09 2kemA4 GLU 19 HB2 -0.27 0.20 -0.26 -0.04 2.09 1.71 2kemA4 GLU 19 HB3 -0.18 0.01 0.02 -0.04 1.99 1.81 2kemA4 GLU 19 HG2 -0.17 0.12 0.05 -0.04 2.34 2.31 2kemA4 GLU 19 HG3 -0.11 -0.05 -0.01 -0.04 2.34 2.14 2kemA4 PRO 20 HA 0.50 -0.00 0.29 -0.51 4.44 4.71 2kemA4 PRO 20 HB2 -0.88 0.03 -0.05 -0.04 2.28 1.33 2kemA4 PRO 20 HB3 0.11 -0.03 -0.00 -0.04 2.02 2.05 2kemA4 PRO 20 HG2 -0.38 0.04 0.01 -0.04 2.03 1.65 2kemA4 PRO 20 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 2kemA4 PRO 20 HD2 -0.25 0.18 0.11 -0.04 3.68 3.68 2kemA4 PRO 20 HD3 0.22 0.07 -0.08 -0.04 3.65 3.83 2kemA4 TRP 21 H -0.31 0.20 -0.54 -0.55 7.97 6.76 2kemA4 TRP 21 HA -0.11 0.10 0.28 -0.75 4.62 4.14 2kemA4 TRP 21 HB2 0.02 -0.22 0.15 -0.04 3.23 3.14 2kemA4 TRP 21 HB3 0.10 0.27 -0.08 -0.04 3.23 3.48 2kemA4 TRP 21 HD1 -0.02 -0.05 -0.31 -0.04 7.22 6.79 2kemA4 TRP 21 HE1 -0.13 -0.24 -0.13 -0.04 10.20 9.66 2kemA4 TRP 21 HE3 0.09 0.23 -0.28 -0.04 7.59 7.58 2kemA4 TRP 21 HZ2 -0.17 -0.01 -0.04 -0.04 7.44 7.18 2kemA4 TRP 21 HZ3 -0.04 0.10 -0.02 -0.04 7.13 7.13 2kemA4 TRP 21 HH2 -0.16 -0.04 -0.05 -0.04 7.19 6.90 2kemA4 VAL 22 H 0.46 0.03 0.03 -0.55 8.24 8.20 2kemA4 VAL 22 HA 0.15 0.11 0.30 -0.75 4.13 3.94 2kemA4 VAL 22 HB 0.33 -0.00 -0.24 -0.04 2.12 2.16 2kemA4 VAL 22 HG13 0.16 -0.01 0.06 -0.04 0.97 1.15 2kemA4 VAL 22 HG23 0.28 0.01 0.04 -0.04 0.95 1.23 2kemA4 ARG 23 H 0.09 0.13 0.13 -0.55 8.46 8.26 2kemA4 ARG 23 HA -0.04 0.13 0.38 -0.75 4.34 4.05 2kemA4 ARG 23 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 2kemA4 ARG 23 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 2kemA4 ARG 23 HG2 0.07 0.01 0.08 -0.04 1.67 1.78 2kemA4 ARG 23 HG3 0.09 -0.07 -0.01 -0.04 1.67 1.64 2kemA4 ARG 23 HD2 0.05 0.00 -0.10 -0.04 3.22 3.13 2kemA4 ARG 23 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 2kemA4 GLY 24 H 0.18 0.03 -0.49 -0.55 8.43 7.60 2kemA4 GLY 24 HA2 0.20 0.16 0.76 -0.51 4.01 4.62 2kemA4 GLY 24 HA3 0.15 0.01 0.18 -0.51 4.01 3.84 2kemA4 ARG 25 H 0.43 0.18 -0.05 -0.55 8.46 8.47 2kemA4 ARG 25 HA -0.16 -0.04 0.28 -0.75 4.34 3.65 2kemA4 ARG 25 HB2 -0.83 -0.04 -0.01 -0.04 1.90 0.98 2kemA4 ARG 25 HB3 -0.68 0.06 0.06 -0.04 1.80 1.20 2kemA4 ARG 25 HG2 -0.10 -0.01 0.08 -0.04 1.67 1.60 2kemA4 ARG 25 HG3 -0.40 -0.03 -0.02 -0.04 1.67 1.18 2kemA4 ARG 25 HD2 -0.42 -0.04 -0.00 -0.04 3.22 2.72 2kemA4 ARG 25 HD3 0.11 0.05 0.03 -0.04 3.22 3.36 2kemA4 HIS 26 H 0.08 0.15 0.12 -0.55 8.41 8.22 2kemA4 HIS 26 HA -0.01 -0.08 0.42 -0.75 4.63 4.21 2kemA4 HIS 26 HB2 0.03 0.21 -0.50 -0.04 3.26 2.95 2kemA4 HIS 26 HB3 0.04 0.01 -0.07 -0.04 3.20 3.13 2kemA4 HIS 26 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 2kemA4 HIS 26 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.57 2kemA4 GLU 27 H 0.22 0.08 0.09 -0.55 8.60 8.44 2kemA4 GLU 27 HA 0.09 -0.03 0.21 -0.75 4.29 3.81 2kemA4 GLU 27 HB2 0.13 0.17 -0.29 -0.04 2.09 2.07 2kemA4 GLU 27 HB3 0.15 0.06 0.24 -0.04 1.99 2.41 2kemA4 GLU 27 HG2 0.06 -0.09 -0.01 -0.04 2.34 2.25 2kemA4 GLU 27 HG3 0.02 0.03 -0.02 -0.04 2.34 2.34 2kemA4 THR 28 H 0.03 -0.07 -0.16 -0.55 8.28 7.53 2kemA4 THR 28 HA -0.30 0.07 0.28 -0.75 4.39 3.69 2kemA4 THR 28 HB -0.12 -0.07 0.05 -0.04 4.32 4.14 2kemA4 THR 28 HG23 -0.42 0.02 0.04 -0.04 1.22 0.83 2kemA4 TYR 29 H -0.50 0.12 0.22 -0.55 8.29 7.58 2kemA4 TYR 29 HA 0.10 0.11 0.96 -0.75 4.56 4.98 2kemA4 TYR 29 HB2 0.21 0.05 -0.05 -0.04 3.06 3.24 2kemA4 TYR 29 HB3 0.13 0.12 0.01 -0.04 2.98 3.20 2kemA4 TYR 29 HD2 0.21 0.16 0.00 -0.04 7.15 7.48 2kemA4 TYR 29 HE2 0.21 0.04 -0.00 -0.04 6.85 7.05 2kemA4 LEU 30 H 0.25 0.69 0.22 -0.55 8.37 8.99 2kemA4 LEU 30 HA 0.31 0.57 0.94 -0.75 4.35 5.42 2kemA4 LEU 30 HB2 0.18 -0.04 -0.31 -0.04 1.64 1.42 2kemA4 LEU 30 HB3 0.09 -0.00 -0.37 -0.04 1.64 1.32 2kemA4 LEU 30 HG 0.09 -0.10 -0.19 -0.04 1.64 1.39 2kemA4 LEU 30 HD13 0.26 0.02 -0.12 -0.04 0.93 1.05 2kemA4 LEU 30 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 2kemA4 CYS 31 H 0.38 0.60 0.29 -0.55 8.50 9.22 2kemA4 CYS 31 HA 0.30 -0.21 0.89 -0.75 4.58 4.81 2kemA4 CYS 31 HB2 0.16 0.02 0.10 -0.04 2.97 3.21 2kemA4 CYS 31 HB3 0.13 0.16 0.08 -0.04 2.97 3.30 2kemA4 TYR 32 H 0.34 -0.09 -0.27 -0.55 8.29 7.72 2kemA4 TYR 32 HA -0.18 0.18 0.70 -0.75 4.56 4.51 2kemA4 TYR 32 HB2 -1.31 -0.05 -0.10 -0.04 3.06 1.56 2kemA4 TYR 32 HB3 -0.59 0.03 -0.18 -0.04 2.98 2.20 2kemA4 TYR 32 HD2 -0.51 -0.14 0.11 -0.04 7.15 6.57 2kemA4 TYR 32 HE2 0.32 0.01 -0.02 -0.04 6.85 7.11 2kemA4 GLU 33 H -0.24 0.18 0.07 -0.55 8.60 8.07 2kemA4 GLU 33 HA -0.35 0.00 0.96 -0.75 4.29 4.15 2kemA4 GLU 33 HB2 -0.14 0.00 0.07 -0.04 2.09 1.98 2kemA4 GLU 33 HB3 -0.07 0.19 0.24 -0.04 1.99 2.32 2kemA4 GLU 33 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.16 2kemA4 GLU 33 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.22 2kemA4 VAL 34 H -0.41 0.19 0.09 -0.55 8.24 7.56 2kemA4 VAL 34 HA -0.05 0.76 1.07 -0.75 4.13 5.15 2kemA4 VAL 34 HB 0.37 -0.05 -0.14 -0.04 2.12 2.26 2kemA4 VAL 34 HG13 -0.36 -0.04 -0.29 -0.04 0.97 0.24 2kemA4 VAL 34 HG23 0.14 0.01 -0.12 -0.04 0.95 0.95 2kemA4 GLU 35 H 0.13 0.02 0.23 -0.55 8.60 8.44 2kemA4 GLU 35 HA 0.10 0.56 0.86 -0.75 4.29 5.05 2kemA4 GLU 35 HB2 0.12 -0.06 -0.22 -0.04 2.09 1.89 2kemA4 GLU 35 HB3 0.13 -0.10 -0.83 -0.04 1.99 1.15 2kemA4 GLU 35 HG2 0.06 0.04 -0.18 -0.04 2.34 2.21 2kemA4 GLU 35 HG3 0.05 0.11 0.00 -0.04 2.34 2.46 2kemA4 ARG 36 H 0.04 0.15 0.13 -0.55 8.46 8.23 2kemA4 ARG 36 HA -0.73 0.27 0.99 -0.75 4.34 4.12 2kemA4 ARG 36 HB2 0.17 -0.15 0.17 -0.04 1.90 2.04 2kemA4 ARG 36 HB3 -0.23 0.09 -0.02 -0.04 1.80 1.60 2kemA4 ARG 36 HG2 -0.19 0.07 -0.15 -0.04 1.67 1.36 2kemA4 ARG 36 HG3 0.02 0.13 -0.04 -0.04 1.67 1.74 2kemA4 ARG 36 HD2 0.08 0.00 -0.00 -0.04 3.22 3.26 2kemA4 ARG 36 HD3 0.17 -0.03 -0.01 -0.04 3.22 3.30 2kemA4 MET 37 H -0.34 0.84 0.32 -0.55 8.47 8.75 2kemA4 MET 37 HA 0.04 0.53 0.81 -0.75 4.52 5.15 2kemA4 MET 37 HB2 -0.04 0.02 0.20 -0.04 2.15 2.29 2kemA4 MET 37 HB3 0.05 -0.07 0.02 -0.04 2.03 1.99 2kemA4 MET 37 HG2 0.13 -0.07 -0.28 -0.04 2.63 2.37 2kemA4 MET 37 HG3 0.05 -0.04 -0.46 -0.04 2.56 2.07 2kemA4 MET 37 HE3 0.17 -0.02 -0.16 -0.04 2.10 2.05 2kemA4 HIS 38 H 0.05 0.20 0.04 -0.55 8.41 8.17 2kemA4 HIS 38 HA -0.07 0.27 0.92 -0.75 4.63 5.00 2kemA4 HIS 38 HB2 -0.14 -0.06 0.17 -0.04 3.26 3.19 2kemA4 HIS 38 HB3 -0.09 0.08 0.10 -0.04 3.20 3.26 2kemA4 HIS 38 HD2 -0.13 0.12 -0.34 -0.04 6.97 6.57 2kemA4 HIS 38 HE1 -0.06 0.03 -0.06 -0.04 7.75 7.62 2kemA4 ASN 39 H -0.02 0.27 -0.19 -0.55 8.53 8.04 2kemA4 ASN 39 HA 0.00 0.06 0.30 -0.75 4.76 4.37 2kemA4 ASN 39 HB2 -0.00 -0.02 -0.16 -0.04 2.88 2.66 2kemA4 ASN 39 HB3 -0.01 0.08 0.22 -0.04 2.79 3.04 2kemA4 ASN 39 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 2kemA4 ASN 39 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2kemA4 ASP 40 H -0.03 0.07 -0.20 -0.55 8.40 7.69 2kemA4 ASP 40 HA -0.07 0.01 0.26 -0.75 4.63 4.08 2kemA4 ASP 40 HB2 -0.07 0.07 0.36 -0.04 2.71 3.02 2kemA4 ASP 40 HB3 -0.16 0.10 0.09 -0.04 2.70 2.70 2kemA4 THR 41 H -0.19 0.09 -0.36 -0.55 8.28 7.28 2kemA4 THR 41 HA -0.96 0.19 0.63 -0.75 4.39 3.51 2kemA4 THR 41 HB 0.06 -0.21 0.10 -0.04 4.32 4.22 2kemA4 THR 41 HG23 -0.26 0.02 0.03 -0.04 1.22 0.96 2kemA4 TRP 42 H -0.51 0.14 0.03 -0.55 7.97 7.10 2kemA4 TRP 42 HA 0.01 0.20 0.40 -0.75 4.62 4.48 2kemA4 TRP 42 HB2 0.01 -0.05 0.01 -0.04 3.23 3.16 2kemA4 TRP 42 HB3 0.01 0.09 -0.10 -0.04 3.23 3.18 2kemA4 TRP 42 HD1 0.01 -0.07 0.16 -0.04 7.22 7.28 2kemA4 TRP 42 HE1 0.01 -0.00 0.02 -0.04 10.20 10.19 2kemA4 TRP 42 HE3 0.01 -0.02 -0.31 -0.04 7.59 7.23 2kemA4 TRP 42 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.37 2kemA4 TRP 42 HZ3 0.01 -0.07 -0.07 -0.04 7.13 6.97 2kemA4 TRP 42 HH2 0.01 -0.04 0.01 -0.04 7.19 7.12 2kemA4 VAL 43 H 0.12 0.76 0.28 -0.55 8.24 8.85 2kemA4 VAL 43 HA 0.09 0.11 0.69 -0.75 4.13 4.27 2kemA4 VAL 43 HB 0.07 -0.03 0.29 -0.04 2.12 2.41 2kemA4 VAL 43 HG13 0.04 0.03 -0.04 -0.04 0.97 0.95 2kemA4 VAL 43 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 2kemA4 LYS 44 H 0.15 0.35 0.27 -0.55 8.42 8.65 2kemA4 LYS 44 HA 0.08 0.08 0.46 -0.75 4.32 4.19 2kemA4 LYS 44 HB2 0.07 -0.00 -0.09 -0.04 1.87 1.81 2kemA4 LYS 44 HB3 0.09 0.01 -0.00 -0.04 1.79 1.85 2kemA4 LYS 44 HG2 0.09 -0.12 0.08 -0.04 1.46 1.47 2kemA4 LYS 44 HG3 0.08 0.04 -0.06 -0.04 1.46 1.47 2kemA4 LYS 44 HD2 0.12 -0.01 0.04 -0.04 1.69 1.80 2kemA4 LYS 44 HD3 0.23 0.16 0.16 -0.04 1.68 2.19 2kemA4 LYS 44 HE2 0.13 -0.14 0.17 -0.04 2.99 3.11 2kemA4 LYS 44 HE3 0.13 0.01 0.07 -0.04 2.99 3.16 2kemA4 LEU 45 H 0.07 -0.01 -0.02 -0.55 8.37 7.87 2kemA4 LEU 45 HA 0.04 -0.01 0.36 -0.75 4.35 3.99 2kemA4 LEU 45 HB2 0.05 0.15 -0.43 -0.04 1.64 1.37 2kemA4 LEU 45 HB3 0.03 0.12 0.12 -0.04 1.64 1.87 2kemA4 LEU 45 HG 0.04 -0.11 -0.05 -0.04 1.64 1.47 2kemA4 LEU 45 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 2kemA4 LEU 45 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2kemA4 ASN 46 H 0.03 0.36 0.29 -0.55 8.53 8.66 2kemA4 ASN 46 HA 0.04 -0.08 0.35 -0.75 4.76 4.32 2kemA4 ASN 46 HB2 0.03 0.19 0.08 -0.04 2.88 3.14 2kemA4 ASN 46 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 2kemA4 ASN 46 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2kemA4 ASN 46 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2kemA4 GLN 47 H 0.02 0.05 0.08 -0.55 8.47 8.08 2kemA4 GLN 47 HA -0.05 -0.09 0.39 -0.75 4.36 3.85 2kemA4 GLN 47 HB2 -0.03 -0.05 -0.28 -0.04 2.15 1.74 2kemA4 GLN 47 HB3 -0.07 0.22 -0.01 -0.04 2.02 2.12 2kemA4 GLN 47 HG2 -0.12 0.17 -0.04 -0.04 2.40 2.37 2kemA4 GLN 47 HG3 -0.11 -0.24 0.12 -0.04 2.39 2.11 2kemA4 GLN 47 HE21 -0.07 0.10 -0.22 -0.04 6.97 6.74 2kemA4 GLN 47 HE22 0.06 0.00 -0.14 -0.04 7.69 7.57 2kemA4 ARG 48 H -0.11 0.06 0.26 -0.55 8.46 8.13 2kemA4 ARG 48 HA -0.00 0.28 1.05 -0.75 4.34 4.91 2kemA4 ARG 48 HB2 -0.40 -0.32 0.27 -0.04 1.90 1.41 2kemA4 ARG 48 HB3 0.06 -0.04 0.31 -0.04 1.80 2.09 2kemA4 ARG 48 HG2 -0.06 -0.06 0.02 -0.04 1.67 1.52 2kemA4 ARG 48 HG3 0.18 0.04 0.04 -0.04 1.67 1.88 2kemA4 ARG 48 HD2 -0.02 0.07 -0.07 -0.04 3.22 3.16 2kemA4 ARG 48 HD3 0.05 0.05 0.03 -0.04 3.22 3.31 2kemA4 ARG 49 H 0.10 0.13 0.41 -0.55 8.46 8.55 2kemA4 ARG 49 HA -0.08 0.16 0.47 -0.75 4.34 4.13 2kemA4 ARG 49 HB2 -0.01 -0.08 0.09 -0.04 1.90 1.86 2kemA4 ARG 49 HB3 0.02 0.23 0.20 -0.04 1.80 2.21 2kemA4 ARG 49 HG2 0.19 0.02 -0.30 -0.04 1.67 1.55 2kemA4 ARG 49 HG3 0.31 -0.00 -0.00 -0.04 1.67 1.94 2kemA4 ARG 49 HD2 0.06 -0.03 -0.09 -0.04 3.22 3.11 2kemA4 ARG 49 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.20 2kemA4 GLY 50 H 0.34 0.15 0.43 -0.55 8.43 8.80 2kemA4 GLY 50 HA2 0.16 -0.13 0.56 -0.51 4.01 4.09 2kemA4 GLY 50 HA3 0.03 0.33 1.01 -0.51 4.01 4.88 2kemA4 PHE 51 H 0.32 0.27 0.38 -0.55 8.34 8.76 2kemA4 PHE 51 HA -0.05 0.16 0.77 -0.75 4.62 4.76 2kemA4 PHE 51 HB2 0.17 -0.20 -0.21 -0.04 3.15 2.87 2kemA4 PHE 51 HB3 0.09 -0.02 0.20 -0.04 3.06 3.29 2kemA4 PHE 51 HD2 -0.23 0.15 0.17 -0.04 7.28 7.33 2kemA4 PHE 51 HE2 -0.25 0.02 0.03 -0.04 7.38 7.14 2kemA4 PHE 51 HZ -0.32 0.04 0.00 -0.04 7.32 7.00 2kemA4 LEU 52 H -0.13 0.04 0.16 -0.55 8.37 7.89 2kemA4 LEU 52 HA -0.01 0.19 0.55 -0.75 4.35 4.33 2kemA4 LEU 52 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.56 2kemA4 LEU 52 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 2kemA4 LEU 52 HG -0.27 0.06 -0.06 -0.04 1.64 1.33 2kemA4 LEU 52 HD13 -0.38 0.02 -0.11 -0.04 0.93 0.42 2kemA4 LEU 52 HD23 -0.86 0.02 -0.15 -0.04 0.89 -0.14 2kemA4 ALA 53 H 0.03 0.18 0.05 -0.55 8.40 8.11 2kemA4 ALA 53 HA 0.11 -0.07 0.71 -0.75 4.34 4.34 2kemA4 ALA 53 HB3 0.23 0.10 0.11 -0.04 1.41 1.80 2kemA4 ASN 54 H 0.01 -0.12 0.16 -0.55 8.53 8.04 2kemA4 ASN 54 HA -0.01 0.28 1.01 -0.75 4.76 5.28 2kemA4 ASN 54 HB2 -0.04 -0.19 -0.32 -0.04 2.88 2.28 2kemA4 ASN 54 HB3 -0.08 0.35 -0.10 -0.04 2.79 2.92 2kemA4 ASN 54 HD21 -0.07 0.10 0.02 -0.04 7.03 7.05 2kemA4 ASN 54 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 2kemA4 GLN 55 H -0.07 0.25 0.28 -0.55 8.47 8.38 2kemA4 GLN 55 HA -0.29 0.05 1.00 -0.75 4.36 4.36 2kemA4 GLN 55 HB2 0.04 -0.15 0.13 -0.04 2.15 2.13 2kemA4 GLN 55 HB3 -0.00 0.13 0.04 -0.04 2.02 2.15 2kemA4 GLN 55 HG2 -0.18 0.05 0.05 -0.04 2.40 2.28 2kemA4 GLN 55 HG3 -0.25 0.10 0.02 -0.04 2.39 2.23 2kemA4 GLN 55 HE21 -0.16 0.22 -0.18 -0.04 6.97 6.81 2kemA4 GLN 55 HE22 0.17 0.01 -0.13 -0.04 7.69 7.70 2kemA4 ALA 56 H -0.66 0.07 0.06 -0.55 8.40 7.33 2kemA4 ALA 56 HA -0.30 0.56 1.11 -0.75 4.34 4.96 2kemA4 ALA 56 HB3 -0.43 -0.04 -0.24 -0.04 1.41 0.66 2kemA4 PRO 57 HA -0.37 0.10 0.30 -0.51 4.44 3.97 2kemA4 PRO 57 HB2 -0.09 -0.30 0.01 -0.04 2.28 1.86 2kemA4 PRO 57 HB3 -0.09 0.10 0.06 -0.04 2.02 2.06 2kemA4 PRO 57 HG2 -0.13 -0.04 -0.73 -0.04 2.03 1.08 2kemA4 PRO 57 HG3 -0.04 0.07 -0.05 -0.04 2.03 1.97 2kemA4 PRO 57 HD2 -0.19 0.13 -0.27 -0.04 3.68 3.31 2kemA4 PRO 57 HD3 -0.13 0.23 0.04 -0.04 3.65 3.75 2kemA4 HIS 58 H -0.18 0.02 0.12 -0.55 8.41 7.83 2kemA4 HIS 58 HA -0.07 0.27 0.84 -0.75 4.63 4.91 2kemA4 HIS 58 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.25 2kemA4 HIS 58 HB3 -0.02 0.05 0.04 -0.04 3.20 3.23 2kemA4 HIS 58 HD2 -0.05 0.06 -0.09 -0.04 6.97 6.85 2kemA4 HIS 58 HE1 -0.06 0.04 -0.02 -0.04 7.75 7.67 2kemA4 LYS 59 H 0.03 -0.05 0.10 -0.55 8.42 7.94 2kemA4 LYS 59 HA 0.02 0.24 0.67 -0.75 4.32 4.50 2kemA4 LYS 59 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 2kemA4 LYS 59 HB3 0.05 -0.07 0.14 -0.04 1.79 1.87 2kemA4 LYS 59 HG2 0.07 0.05 0.06 -0.04 1.46 1.59 2kemA4 LYS 59 HG3 0.05 0.04 0.02 -0.04 1.46 1.53 2kemA4 LYS 59 HD2 0.03 0.03 -0.03 -0.04 1.69 1.69 2kemA4 LYS 59 HD3 0.08 -0.04 -0.24 -0.04 1.68 1.44 2kemA4 LYS 59 HE2 0.17 -0.03 -0.07 -0.04 2.99 3.02 2kemA4 LYS 59 HE3 0.09 0.03 -0.01 -0.04 2.99 3.06 2kemA4 HIS 60 H 0.06 0.08 0.01 -0.55 8.41 8.01 2kemA4 HIS 60 HA -0.05 0.21 0.62 -0.75 4.63 4.66 2kemA4 HIS 60 HB2 -0.01 0.06 0.12 -0.04 3.26 3.39 2kemA4 HIS 60 HB3 -0.05 0.02 0.21 -0.04 3.20 3.34 2kemA4 HIS 60 HD2 -0.01 0.06 0.06 -0.04 6.97 7.04 2kemA4 HIS 60 HE1 0.09 0.09 -0.01 -0.04 7.75 7.87 2kemA4 GLY 61 H -0.50 0.62 -0.68 -0.55 8.43 7.32 2kemA4 GLY 61 HA2 -0.26 0.08 0.42 -0.51 4.01 3.75 2kemA4 GLY 61 HA3 -0.36 0.19 0.10 -0.51 4.01 3.43 2kemA4 PHE 62 H -0.44 0.01 -0.45 -0.55 8.34 6.90 2kemA4 PHE 62 HA -0.07 0.25 0.72 -0.75 4.62 4.76 2kemA4 PHE 62 HB2 -0.06 -0.01 -0.03 -0.04 3.15 3.00 2kemA4 PHE 62 HB3 -0.03 0.07 0.05 -0.04 3.06 3.10 2kemA4 PHE 62 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 2kemA4 PHE 62 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 2kemA4 PHE 62 HZ 0.04 0.02 0.02 -0.04 7.32 7.35 2kemA4 LEU 63 H -0.46 -0.04 -0.15 -0.55 8.37 7.18 2kemA4 LEU 63 HA -0.10 0.28 0.85 -0.75 4.35 4.63 2kemA4 LEU 63 HB2 -0.51 -0.04 0.02 -0.04 1.64 1.06 2kemA4 LEU 63 HB3 -0.52 -0.01 0.07 -0.04 1.64 1.14 2kemA4 LEU 63 HG 0.13 -0.00 -0.02 -0.04 1.64 1.71 2kemA4 LEU 63 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2kemA4 LEU 63 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2kemA4 GLU 64 H -0.34 0.20 0.10 -0.55 8.60 8.01 2kemA4 GLU 64 HA -0.11 0.26 0.87 -0.75 4.29 4.56 2kemA4 GLU 64 HB2 -0.08 0.06 0.26 -0.04 2.09 2.29 2kemA4 GLU 64 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 2kemA4 GLU 64 HG2 -0.12 0.21 0.06 -0.04 2.34 2.45 2kemA4 GLU 64 HG3 -0.07 -0.01 0.09 -0.04 2.34 2.32 2kemA4 GLY 65 H -0.18 0.08 -0.57 -0.55 8.43 7.22 2kemA4 GLY 65 HA2 -0.21 0.01 0.57 -0.51 4.01 3.88 2kemA4 GLY 65 HA3 -0.17 0.24 0.38 -0.51 4.01 3.94 2kemA4 ARG 66 H -0.19 0.60 -0.75 -0.55 8.46 7.57 2kemA4 ARG 66 HA 0.01 0.09 0.74 -0.75 4.34 4.42 2kemA4 ARG 66 HB2 -0.05 -0.08 -0.17 -0.04 1.90 1.56 2kemA4 ARG 66 HB3 -0.06 0.09 -0.25 -0.04 1.80 1.55 2kemA4 ARG 66 HG2 -0.08 0.11 -0.22 -0.04 1.67 1.44 2kemA4 ARG 66 HG3 -0.11 -0.01 -0.23 -0.04 1.67 1.28 2kemA4 ARG 66 HD2 -0.08 0.04 -0.14 -0.04 3.22 3.00 2kemA4 ARG 66 HD3 -0.08 -0.10 -0.48 -0.04 3.22 2.52 2kemA4 HIS 67 H 0.23 0.04 0.06 -0.55 8.41 8.19 2kemA4 HIS 67 HA -0.09 0.52 0.52 -0.75 4.63 4.83 2kemA4 HIS 67 HB2 -0.17 -0.21 0.04 -0.04 3.26 2.89 2kemA4 HIS 67 HB3 -0.19 0.09 0.22 -0.04 3.20 3.28 2kemA4 HIS 67 HD2 -0.14 -0.10 -0.04 -0.04 6.97 6.65 2kemA4 HIS 67 HE1 -0.12 0.08 0.06 -0.04 7.75 7.73 2kemA4 ALA 68 H 0.02 0.60 0.25 -0.55 8.40 8.72 2kemA4 ALA 68 HA 0.01 0.07 0.23 -0.75 4.34 3.91 2kemA4 ALA 68 HB3 0.05 0.12 -0.23 -0.04 1.41 1.31 2kemA4 GLU 69 H 0.01 0.05 -0.59 -0.55 8.60 7.51 2kemA4 GLU 69 HA 0.21 0.14 0.35 -0.75 4.29 4.24 2kemA4 GLU 69 HB2 -0.07 -0.11 0.04 -0.04 2.09 1.91 2kemA4 GLU 69 HB3 0.07 0.10 -0.08 -0.04 1.99 2.04 2kemA4 GLU 69 HG2 -0.11 0.06 -0.08 -0.04 2.34 2.17 2kemA4 GLU 69 HG3 -0.05 0.04 -0.10 -0.04 2.34 2.19 2kemA4 LEU 70 H 0.03 0.05 -0.05 -0.55 8.37 7.85 2kemA4 LEU 70 HA -0.06 0.08 0.36 -0.75 4.35 3.97 2kemA4 LEU 70 HB2 0.03 -0.29 0.18 -0.04 1.64 1.51 2kemA4 LEU 70 HB3 -0.04 0.12 -0.11 -0.04 1.64 1.57 2kemA4 LEU 70 HG -0.06 0.11 0.00 -0.04 1.64 1.64 2kemA4 LEU 70 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 2kemA4 LEU 70 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2kemA4 CYS 71 H -0.00 0.51 -0.56 -0.55 8.50 7.89 2kemA4 CYS 71 HA -0.10 0.09 0.29 -0.75 4.58 4.11 2kemA4 CYS 71 HB2 -0.03 -0.08 0.04 -0.04 2.97 2.86 2kemA4 CYS 71 HB3 -0.12 -0.01 -0.05 -0.04 2.97 2.75 2kemA4 PHE 72 H 0.12 0.36 -0.34 -0.55 8.34 7.93 2kemA4 PHE 72 HA -0.20 0.00 0.50 -0.75 4.62 4.17 2kemA4 PHE 72 HB2 0.48 -0.09 0.09 -0.04 3.15 3.59 2kemA4 PHE 72 HB3 0.08 0.08 0.32 -0.04 3.06 3.51 2kemA4 PHE 72 HD2 0.11 -0.04 -0.01 -0.04 7.28 7.29 2kemA4 PHE 72 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 2kemA4 PHE 72 HZ 0.05 0.09 -0.11 -0.04 7.32 7.31 2kemA4 LEU 73 H -0.30 0.45 -0.12 -0.55 8.37 7.85 2kemA4 LEU 73 HA -0.98 0.02 0.32 -0.75 4.35 2.96 2kemA4 LEU 73 HB2 -0.27 -0.08 0.18 -0.04 1.64 1.44 2kemA4 LEU 73 HB3 -0.35 0.05 -0.06 -0.04 1.64 1.23 2kemA4 LEU 73 HG -0.35 0.05 0.04 -0.04 1.64 1.34 2kemA4 LEU 73 HD13 -0.26 -0.04 -0.05 -0.04 0.93 0.54 2kemA4 LEU 73 HD23 -0.09 0.03 -0.31 -0.04 0.89 0.48 2kemA4 ASP 74 H -0.26 0.19 -0.91 -0.55 8.40 6.87 2kemA4 ASP 74 HA -0.22 0.09 0.57 -0.75 4.63 4.32 2kemA4 ASP 74 HB2 -0.14 -0.04 0.01 -0.04 2.71 2.50 2kemA4 ASP 74 HB3 -0.15 0.23 0.14 -0.04 2.70 2.88 2kemA4 VAL 75 H -0.20 0.29 -0.02 -0.55 8.24 7.77 2kemA4 VAL 75 HA 0.20 0.01 0.39 -0.75 4.13 3.98 2kemA4 VAL 75 HB -0.10 -0.03 0.09 -0.04 2.12 2.04 2kemA4 VAL 75 HG13 -0.53 0.04 0.13 -0.04 0.97 0.57 2kemA4 VAL 75 HG23 -0.23 -0.04 0.07 -0.04 0.95 0.71 2kemA4 ILE 76 H -0.27 0.38 -0.29 -0.55 8.25 7.53 2kemA4 ILE 76 HA 0.01 -0.05 0.39 -0.75 4.18 3.77 2kemA4 ILE 76 HB 0.17 0.11 0.00 -0.04 1.89 2.13 2kemA4 ILE 76 HG12 -0.47 0.19 -0.03 -0.04 1.49 1.14 2kemA4 ILE 76 HG13 -0.12 -0.03 0.00 -0.04 1.21 1.02 2kemA4 ILE 76 HG23 0.26 -0.01 -0.03 -0.04 0.93 1.10 2kemA4 ILE 76 HD13 -0.33 -0.03 -0.09 -0.04 0.88 0.39 2kemA4 PRO 77 HA 0.15 0.03 0.34 -0.51 4.44 4.45 2kemA4 PRO 77 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 2kemA4 PRO 77 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 2kemA4 PRO 77 HG2 -0.30 -0.01 0.17 -0.04 2.03 1.84 2kemA4 PRO 77 HG3 -0.51 -0.02 0.11 -0.04 2.03 1.57 2kemA4 PRO 77 HD2 -0.25 -0.04 -0.25 -0.04 3.68 3.10 2kemA4 PRO 77 HD3 -0.62 0.07 0.15 -0.04 3.65 3.21 2kemA4 PHE 78 H 0.25 0.33 -0.64 -0.55 8.34 7.72 2kemA4 PHE 78 HA 0.07 0.12 0.76 -0.75 4.62 4.82 2kemA4 PHE 78 HB2 0.04 -0.06 0.04 -0.04 3.15 3.13 2kemA4 PHE 78 HB3 0.07 0.14 0.10 -0.04 3.06 3.33 2kemA4 PHE 78 HD2 0.20 0.03 0.04 -0.04 7.28 7.51 2kemA4 PHE 78 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 2kemA4 PHE 78 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 2kemA4 TRP 79 H 0.39 0.71 0.20 -0.55 7.97 8.73 2kemA4 TRP 79 HA -0.56 -0.03 0.39 -0.75 4.62 3.66 2kemA4 TRP 79 HB2 0.03 0.12 0.41 -0.04 3.23 3.75 2kemA4 TRP 79 HB3 -0.04 -0.15 -0.02 -0.04 3.23 2.98 2kemA4 TRP 79 HD1 0.30 0.07 0.11 -0.04 7.22 7.67 2kemA4 TRP 79 HE1 0.16 -0.04 -0.00 -0.04 10.20 10.27 2kemA4 TRP 79 HE3 0.00 -0.00 0.02 -0.04 7.59 7.56 2kemA4 TRP 79 HZ2 0.25 -0.01 -0.04 -0.04 7.44 7.60 2kemA4 TRP 79 HZ3 -0.28 -0.04 -0.03 -0.04 7.13 6.73 2kemA4 TRP 79 HH2 -0.08 -0.04 -0.08 -0.04 7.19 6.95 2kemA4 LYS 80 H 0.15 0.44 -0.55 -0.55 8.42 7.91 2kemA4 LYS 80 HA 0.11 0.07 0.20 -0.75 4.32 3.94 2kemA4 LYS 80 HB2 -0.02 0.04 0.23 -0.04 1.87 2.07 2kemA4 LYS 80 HB3 0.02 -0.07 0.08 -0.04 1.79 1.77 2kemA4 LYS 80 HG2 -0.06 0.13 -0.19 -0.04 1.46 1.29 2kemA4 LYS 80 HG3 -0.20 0.10 -0.54 -0.04 1.46 0.78 2kemA4 LYS 80 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2kemA4 LYS 80 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 2kemA4 LYS 80 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 2kemA4 LYS 80 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2kemA4 LEU 81 H 0.29 0.20 -0.31 -0.55 8.37 8.01 2kemA4 LEU 81 HA 0.32 0.15 0.37 -0.75 4.35 4.44 2kemA4 LEU 81 HB2 0.45 -0.01 0.10 -0.04 1.64 2.14 2kemA4 LEU 81 HB3 0.19 -0.02 0.11 -0.04 1.64 1.89 2kemA4 LEU 81 HG 0.01 -0.08 0.02 -0.04 1.64 1.54 2kemA4 LEU 81 HD13 -0.69 0.06 -0.22 -0.04 0.93 0.05 2kemA4 LEU 81 HD23 0.18 0.05 0.24 -0.04 0.89 1.32 2kemA4 ASP 82 H 0.13 0.52 -0.00 -0.55 8.40 8.50 2kemA4 ASP 82 HA 0.03 -0.07 0.18 -0.75 4.63 4.01 2kemA4 ASP 82 HB2 -0.32 0.19 -0.08 -0.04 2.71 2.47 2kemA4 ASP 82 HB3 0.13 0.21 0.43 -0.04 2.70 3.43 2kemA4 LEU 83 H 0.11 0.41 -0.68 -0.55 8.37 7.67 2kemA4 LEU 83 HA 0.06 0.06 0.45 -0.75 4.35 4.17 2kemA4 LEU 83 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.62 2kemA4 LEU 83 HB3 0.07 -0.04 0.06 -0.04 1.64 1.70 2kemA4 LEU 83 HG 0.12 0.23 -0.23 -0.04 1.64 1.72 2kemA4 LEU 83 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 2kemA4 LEU 83 HD23 0.20 0.02 -0.07 -0.04 0.89 1.00 2kemA4 ASP 84 H 0.06 0.20 -0.20 -0.55 8.40 7.92 2kemA4 ASP 84 HA 0.01 0.17 0.90 -0.75 4.63 4.97 2kemA4 ASP 84 HB2 0.01 0.16 0.08 -0.04 2.71 2.92 2kemA4 ASP 84 HB3 -0.01 -0.03 -0.07 -0.04 2.70 2.55 2kemA4 GLN 85 H 0.09 0.01 0.02 -0.55 8.47 8.05 2kemA4 GLN 85 HA -0.02 0.13 0.52 -0.75 4.36 4.23 2kemA4 GLN 85 HB2 0.13 -0.03 -0.09 -0.04 2.15 2.12 2kemA4 GLN 85 HB3 -0.01 0.15 0.08 -0.04 2.02 2.19 2kemA4 GLN 85 HG2 0.04 -0.08 -0.50 -0.04 2.40 1.82 2kemA4 GLN 85 HG3 0.21 -0.04 -0.06 -0.04 2.39 2.46 2kemA4 GLN 85 HE21 -0.27 -0.01 -0.06 -0.04 6.97 6.59 2kemA4 GLN 85 HE22 -0.09 -0.01 -0.06 -0.04 7.69 7.49 2kemA4 ASP 86 H -0.05 0.31 0.24 -0.55 8.40 8.35 2kemA4 ASP 86 HA 0.13 0.10 0.89 -0.75 4.63 4.99 2kemA4 ASP 86 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2kemA4 ASP 86 HB3 -0.01 0.01 0.25 -0.04 2.70 2.90 2kemA4 TYR 87 H 0.35 0.19 0.30 -0.55 8.29 8.58 2kemA4 TYR 87 HA 0.13 0.31 1.04 -0.75 4.56 5.28 2kemA4 TYR 87 HB2 0.54 -0.04 0.07 -0.04 3.06 3.59 2kemA4 TYR 87 HB3 0.27 -0.09 -0.04 -0.04 2.98 3.08 2kemA4 TYR 87 HD2 0.23 -0.01 -0.32 -0.04 7.15 7.02 2kemA4 TYR 87 HE2 -0.01 0.02 -0.17 -0.04 6.85 6.65 2kemA4 ARG 88 H 0.18 0.29 0.16 -0.55 8.46 8.53 2kemA4 ARG 88 HA 0.07 0.12 0.94 -0.75 4.34 4.71 2kemA4 ARG 88 HB2 0.09 -0.06 0.03 -0.04 1.90 1.92 2kemA4 ARG 88 HB3 0.03 0.05 0.13 -0.04 1.80 1.97 2kemA4 ARG 88 HG2 0.05 0.03 -0.05 -0.04 1.67 1.65 2kemA4 ARG 88 HG3 0.04 0.02 -0.09 -0.04 1.67 1.59 2kemA4 ARG 88 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.04 2kemA4 ARG 88 HD3 -0.01 0.04 -0.15 -0.04 3.22 3.06 2kemA4 VAL 89 H 0.02 0.33 0.23 -0.55 8.24 8.27 2kemA4 VAL 89 HA -0.16 0.09 0.58 -0.75 4.13 3.89 2kemA4 VAL 89 HB -0.22 0.02 0.22 -0.04 2.12 2.09 2kemA4 VAL 89 HG13 -0.36 -0.05 -0.11 -0.04 0.97 0.41 2kemA4 VAL 89 HG23 -0.06 -0.00 -0.00 -0.04 0.95 0.85 2kemA4 THR 90 H -0.19 0.21 0.18 -0.55 8.28 7.93 2kemA4 THR 90 HA -0.10 -0.10 0.97 -0.75 4.39 4.42 2kemA4 THR 90 HB 0.14 0.02 0.10 -0.04 4.32 4.55 2kemA4 THR 90 HG23 -0.04 0.03 -0.18 -0.04 1.22 0.99 2kemA4 CYS 91 H -0.16 -0.01 -0.07 -0.55 8.50 7.72 2kemA4 CYS 91 HA 0.11 0.44 0.74 -0.75 4.58 5.12 2kemA4 CYS 91 HB2 -0.23 -0.05 -0.09 -0.04 2.97 2.56 2kemA4 CYS 91 HB3 -0.02 -0.07 -0.22 -0.04 2.97 2.62 2kemA4 PHE 92 H 0.38 0.60 0.34 -0.55 8.34 9.10 2kemA4 PHE 92 HA 0.07 0.04 1.07 -0.75 4.62 5.04 2kemA4 PHE 92 HB2 0.20 -0.02 0.28 -0.04 3.15 3.57 2kemA4 PHE 92 HB3 0.24 0.06 0.10 -0.04 3.06 3.42 2kemA4 PHE 92 HD2 0.13 0.02 -0.24 -0.04 7.28 7.15 2kemA4 PHE 92 HE2 0.06 0.05 -0.08 -0.04 7.38 7.38 2kemA4 PHE 92 HZ -0.19 -0.04 -0.09 -0.04 7.32 6.96 2kemA4 THR 93 H 0.02 0.47 0.23 -0.55 8.28 8.45 2kemA4 THR 93 HA 0.15 0.42 1.00 -0.75 4.39 5.21 2kemA4 THR 93 HB -0.21 -0.03 0.13 -0.04 4.32 4.17 2kemA4 THR 93 HG23 -0.17 0.01 -0.15 -0.04 1.22 0.86 2kemA4 SER 94 H -0.12 0.02 0.26 -0.55 8.46 8.07 2kemA4 SER 94 HA 0.17 0.24 0.88 -0.75 4.49 5.03 2kemA4 SER 94 HB2 0.26 -0.11 0.12 -0.04 3.95 4.18 2kemA4 SER 94 HB3 0.27 0.22 0.32 -0.04 3.93 4.69 2kemA4 TRP 95 H -0.25 0.11 0.12 -0.55 7.97 7.41 2kemA4 TRP 95 HA 0.00 -0.14 0.25 -0.75 4.62 3.98 2kemA4 TRP 95 HB2 -0.15 0.06 0.23 -0.04 3.23 3.33 2kemA4 TRP 95 HB3 -0.02 0.24 -0.16 -0.04 3.23 3.24 2kemA4 TRP 95 HD1 -0.54 -0.03 -0.17 -0.04 7.22 6.44 2kemA4 TRP 95 HE1 -0.56 -0.10 -0.04 -0.04 10.20 9.46 2kemA4 TRP 95 HE3 -0.16 -0.44 0.13 -0.04 7.59 7.08 2kemA4 TRP 95 HZ2 -0.36 -0.07 -0.02 -0.04 7.44 6.95 2kemA4 TRP 95 HZ3 -0.24 -0.19 -0.20 -0.04 7.13 6.46 2kemA4 TRP 95 HH2 -0.43 -0.02 -0.04 -0.04 7.19 6.66 2kemA4 SER 96 H 0.50 0.07 0.08 -0.55 8.46 8.56 2kemA4 SER 96 HA -0.18 0.15 0.28 -0.75 4.49 4.00 2kemA4 SER 96 HB2 0.26 -0.15 0.18 -0.04 3.95 4.21 2kemA4 SER 96 HB3 0.30 -0.02 -0.04 -0.04 3.93 4.13 2kemA4 PRO 97 HA -0.83 0.15 0.65 -0.51 4.44 3.89 2kemA4 PRO 97 HB2 -0.34 0.02 0.07 -0.04 2.28 1.98 2kemA4 PRO 97 HB3 -0.33 0.05 0.02 -0.04 2.02 1.72 2kemA4 PRO 97 HG2 -0.17 0.01 0.00 -0.04 2.03 1.83 2kemA4 PRO 97 HG3 -0.18 0.16 -0.03 -0.04 2.03 1.95 2kemA4 PRO 97 HD2 -0.15 -0.01 0.11 -0.04 3.68 3.60 2kemA4 PRO 97 HD3 -0.18 0.20 0.14 -0.04 3.65 3.76 2kemA4 CYS 98 H -0.26 0.20 0.12 -0.55 8.50 8.02 2kemA4 CYS 98 HA -0.24 -0.03 0.42 -0.75 4.58 3.97 2kemA4 CYS 98 HB2 -0.62 -0.05 0.19 -0.04 2.97 2.44 2kemA4 CYS 98 HB3 -0.50 0.51 0.54 -0.04 2.97 3.48 2kemA4 PHE 99 H -0.49 0.15 0.24 -0.55 8.34 7.69 2kemA4 PHE 99 HA -0.01 0.11 0.39 -0.75 4.62 4.36 2kemA4 PHE 99 HB2 0.01 0.18 -0.00 -0.04 3.15 3.30 2kemA4 PHE 99 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 2kemA4 PHE 99 HD2 0.03 -0.12 0.10 -0.04 7.28 7.25 2kemA4 PHE 99 HE2 0.04 0.05 0.07 -0.04 7.38 7.50 2kemA4 PHE 99 HZ 0.03 0.10 0.05 -0.04 7.32 7.45 2kemA4 SER 100 H -0.70 0.09 -0.08 -0.55 8.46 7.23 2kemA4 SER 100 HA 0.14 0.15 0.38 -0.75 4.49 4.40 2kemA4 SER 100 HB2 -0.09 0.07 -0.03 -0.04 3.95 3.85 2kemA4 SER 100 HB3 0.03 0.13 0.10 -0.04 3.93 4.15 2kemA4 CYS 101 H -0.18 0.07 -0.51 -0.55 8.50 7.34 2kemA4 CYS 101 HA -0.04 0.11 0.52 -0.75 4.58 4.40 2kemA4 CYS 101 HB2 -0.20 0.14 0.08 -0.04 2.97 2.96 2kemA4 CYS 101 HB3 -0.09 0.00 -0.00 -0.04 2.97 2.84 2kemA4 ALA 102 H -0.02 0.18 -0.21 -0.55 8.40 7.80 2kemA4 ALA 102 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2kemA4 ALA 102 HB3 0.06 -0.01 0.21 -0.04 1.41 1.62 2kemA4 GLN 103 H 0.04 0.32 -0.38 -0.55 8.47 7.90 2kemA4 GLN 103 HA 0.04 0.10 0.54 -0.75 4.36 4.28 2kemA4 GLN 103 HB2 0.05 0.12 0.15 -0.04 2.15 2.43 2kemA4 GLN 103 HB3 0.04 0.02 -0.01 -0.04 2.02 2.04 2kemA4 GLN 103 HG2 0.04 0.01 0.00 -0.04 2.40 2.42 2kemA4 GLN 103 HG3 0.07 -0.03 -0.00 -0.04 2.39 2.39 2kemA4 GLN 103 HE21 0.03 -0.01 0.02 -0.04 6.97 6.98 2kemA4 GLN 103 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 2kemA4 GLU 104 H 0.02 0.27 -0.04 -0.55 8.60 8.30 2kemA4 GLU 104 HA 0.02 0.10 0.46 -0.75 4.29 4.11 2kemA4 GLU 104 HB2 -0.01 -0.07 0.27 -0.04 2.09 2.24 2kemA4 GLU 104 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 2kemA4 GLU 104 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 2kemA4 GLU 104 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2kemA4 MET 105 H 0.01 0.77 0.10 -0.55 8.47 8.80 2kemA4 MET 105 HA 0.05 0.05 0.43 -0.75 4.52 4.29 2kemA4 MET 105 HB2 0.06 0.00 -0.07 -0.04 2.15 2.10 2kemA4 MET 105 HB3 0.14 0.17 0.04 -0.04 2.03 2.34 2kemA4 MET 105 HG2 0.01 -0.08 -0.00 -0.04 2.63 2.52 2kemA4 MET 105 HG3 0.01 0.07 -0.07 -0.04 2.56 2.52 2kemA4 MET 105 HE3 -0.06 -0.04 -0.12 -0.04 2.10 1.84 2kemA4 ALA 106 H 0.04 0.26 -0.55 -0.55 8.40 7.61 2kemA4 ALA 106 HA 0.05 -0.01 0.52 -0.75 4.34 4.15 2kemA4 ALA 106 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 2kemA4 LYS 107 H 0.04 0.64 0.05 -0.55 8.42 8.59 2kemA4 LYS 107 HA 0.02 0.01 0.37 -0.75 4.32 3.97 2kemA4 LYS 107 HB2 0.03 -0.04 0.15 -0.04 1.87 1.98 2kemA4 LYS 107 HB3 0.05 0.15 0.23 -0.04 1.79 2.19 2kemA4 LYS 107 HG2 0.07 0.05 -0.49 -0.04 1.46 1.04 2kemA4 LYS 107 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.41 2kemA4 LYS 107 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.63 2kemA4 LYS 107 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 2kemA4 LYS 107 HE2 0.08 0.19 0.10 -0.04 2.99 3.32 2kemA4 LYS 107 HE3 0.21 0.03 -0.20 -0.04 2.99 2.99 2kemA4 PHE 108 H 0.16 0.33 -0.38 -0.55 8.34 7.89 2kemA4 PHE 108 HA -0.05 0.14 0.65 -0.75 4.62 4.60 2kemA4 PHE 108 HB2 -0.05 -0.01 0.07 -0.04 3.15 3.12 2kemA4 PHE 108 HB3 -0.06 -0.01 0.12 -0.04 3.06 3.07 2kemA4 PHE 108 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 2kemA4 PHE 108 HE2 0.05 -0.04 -0.04 -0.04 7.38 7.32 2kemA4 PHE 108 HZ 0.23 -0.02 -0.11 -0.04 7.32 7.38 2kemA4 ILE 109 H 0.16 0.59 0.16 -0.55 8.25 8.60 2kemA4 ILE 109 HA 0.01 -0.02 0.90 -0.75 4.18 4.31 2kemA4 ILE 109 HB 0.14 0.18 0.36 -0.04 1.89 2.53 2kemA4 ILE 109 HG12 0.35 -0.08 0.03 -0.04 1.49 1.75 2kemA4 ILE 109 HG13 0.38 -0.08 -0.07 -0.04 1.21 1.40 2kemA4 ILE 109 HG23 0.14 -0.06 0.01 -0.04 0.93 0.98 2kemA4 ILE 109 HD13 0.13 -0.06 0.18 -0.04 0.88 1.08 2kemA4 SER 110 H 0.05 0.30 0.39 -0.55 8.46 8.65 2kemA4 SER 110 HA 0.02 0.24 0.36 -0.75 4.49 4.35 2kemA4 SER 110 HB2 0.03 -0.16 0.03 -0.04 3.95 3.81 2kemA4 SER 110 HB3 0.02 -0.12 0.05 -0.04 3.93 3.84 2kemA4 LYS 111 H 0.00 0.78 -0.03 -0.55 8.42 8.63 2kemA4 LYS 111 HA -0.01 0.04 0.38 -0.75 4.32 3.97 2kemA4 LYS 111 HB2 0.00 -0.18 -0.01 -0.04 1.87 1.64 2kemA4 LYS 111 HB3 -0.02 0.31 0.08 -0.04 1.79 2.12 2kemA4 LYS 111 HG2 -0.01 0.02 0.04 -0.04 1.46 1.46 2kemA4 LYS 111 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 2kemA4 LYS 111 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2kemA4 LYS 111 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2kemA4 LYS 111 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2kemA4 LYS 111 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2kemA4 ASN 112 H -0.08 -0.05 -0.72 -0.55 8.53 7.13 2kemA4 ASN 112 HA -0.12 0.12 0.83 -0.75 4.76 4.83 2kemA4 ASN 112 HB2 -0.27 0.02 0.19 -0.04 2.88 2.78 2kemA4 ASN 112 HB3 -0.50 0.05 0.07 -0.04 2.79 2.37 2kemA4 ASN 112 HD21 -0.46 -0.02 0.06 -0.04 7.03 6.57 2kemA4 ASN 112 HD22 -0.21 -0.08 -0.00 -0.04 7.74 7.40 2kemA4 LYS 113 H -0.15 0.10 -0.13 -0.55 8.42 7.69 2kemA4 LYS 113 HA 0.02 -0.05 0.61 -0.75 4.32 4.14 2kemA4 LYS 113 HB2 0.00 -0.04 0.20 -0.04 1.87 1.99 2kemA4 LYS 113 HB3 0.02 -0.08 0.15 -0.04 1.79 1.84 2kemA4 LYS 113 HG2 -0.02 -0.18 -0.70 -0.04 1.46 0.52 2kemA4 LYS 113 HG3 -0.02 0.03 -0.54 -0.04 1.46 0.88 2kemA4 LYS 113 HD2 0.01 -0.10 0.11 -0.04 1.69 1.68 2kemA4 LYS 113 HD3 0.01 -0.09 0.20 -0.04 1.68 1.76 2kemA4 LYS 113 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2kemA4 LYS 113 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2kemA4 HIS 114 H 0.17 0.02 0.23 -0.55 8.41 8.29 2kemA4 HIS 114 HA -0.00 0.09 0.41 -0.75 4.63 4.38 2kemA4 HIS 114 HB2 -0.01 -0.07 0.15 -0.04 3.26 3.30 2kemA4 HIS 114 HB3 -0.08 0.24 -0.27 -0.04 3.20 3.05 2kemA4 HIS 114 HD2 -0.18 -0.04 -0.16 -0.04 6.97 6.54 2kemA4 HIS 114 HE1 0.09 0.01 -0.03 -0.04 7.75 7.78 2kemA4 VAL 115 H 0.11 0.22 0.26 -0.55 8.24 8.28 2kemA4 VAL 115 HA 0.05 0.11 0.59 -0.75 4.13 4.13 2kemA4 VAL 115 HB -0.07 0.11 0.02 -0.04 2.12 2.14 2kemA4 VAL 115 HG13 0.23 0.01 -0.11 -0.04 0.97 1.05 2kemA4 VAL 115 HG23 0.10 0.02 -0.03 -0.04 0.95 1.01 2kemA4 SER 116 H 0.08 0.41 0.37 -0.55 8.46 8.77 2kemA4 SER 116 HA 0.04 0.22 0.95 -0.75 4.49 4.95 2kemA4 SER 116 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 2kemA4 SER 116 HB3 0.01 -0.11 0.10 -0.04 3.93 3.88 2kemA4 LEU 117 H 0.00 0.21 0.12 -0.55 8.37 8.16 2kemA4 LEU 117 HA -0.21 0.18 0.86 -0.75 4.35 4.42 2kemA4 LEU 117 HB2 -0.10 -0.12 0.00 -0.04 1.64 1.38 2kemA4 LEU 117 HB3 -0.45 -0.02 -0.04 -0.04 1.64 1.09 2kemA4 LEU 117 HG 0.42 0.13 -0.03 -0.04 1.64 2.12 2kemA4 LEU 117 HD13 0.26 0.08 -0.60 -0.04 0.93 0.63 2kemA4 LEU 117 HD23 0.08 0.05 -0.07 -0.04 0.89 0.90 2kemA4 CYS 118 H -0.16 0.36 0.14 -0.55 8.50 8.29 2kemA4 CYS 118 HA -0.11 0.45 1.03 -0.75 4.58 5.20 2kemA4 CYS 118 HB2 -0.09 -0.11 0.26 -0.04 2.97 3.00 2kemA4 CYS 118 HB3 -0.13 0.01 0.03 -0.04 2.97 2.85 2kemA4 ILE 119 H -0.14 0.34 -0.20 -0.55 8.25 7.70 2kemA4 ILE 119 HA -0.15 0.28 0.70 -0.75 4.18 4.25 2kemA4 ILE 119 HB -0.13 0.00 -0.06 -0.04 1.89 1.66 2kemA4 ILE 119 HG12 -0.14 -0.09 -0.14 -0.04 1.49 1.07 2kemA4 ILE 119 HG13 -0.18 0.01 -0.18 -0.04 1.21 0.82 2kemA4 ILE 119 HG23 -0.16 -0.03 -0.26 -0.04 0.93 0.44 2kemA4 ILE 119 HD13 -0.21 0.01 -0.26 -0.04 0.88 0.37 2kemA4 LYS 120 H -0.27 0.96 0.47 -0.55 8.42 9.02 2kemA4 LYS 120 HA -0.25 0.16 0.44 -0.75 4.32 3.91 2kemA4 LYS 120 HB2 -0.45 -0.08 0.16 -0.04 1.87 1.45 2kemA4 LYS 120 HB3 -0.45 -0.05 -0.14 -0.04 1.79 1.11 2kemA4 LYS 120 HG2 -1.08 0.35 -0.01 -0.04 1.46 0.67 2kemA4 LYS 120 HG3 -3.34 0.01 -0.08 -0.04 1.46 -2.00 2kemA4 LYS 120 HD2 -0.60 -0.03 -0.15 -0.04 1.69 0.87 2kemA4 LYS 120 HD3 -0.40 -0.08 -0.27 -0.04 1.68 0.89 2kemA4 LYS 120 HE2 -0.25 -0.13 -0.39 -0.04 2.99 2.18 2kemA4 LYS 120 HE3 -0.37 0.30 -0.16 -0.04 2.99 2.71 2kemA4 THR 121 H -0.11 0.71 0.22 -0.55 8.28 8.55 2kemA4 THR 121 HA -0.00 0.18 0.51 -0.75 4.39 4.33 2kemA4 THR 121 HB -0.09 0.18 -0.69 -0.04 4.32 3.68 2kemA4 THR 121 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.03 2kemA4 ALA 122 H 0.12 0.35 -0.21 -0.55 8.40 8.12 2kemA4 ALA 122 HA -0.09 0.12 0.45 -0.75 4.34 4.07 2kemA4 ALA 122 HB3 0.12 0.08 0.22 -0.04 1.41 1.79 2kemA4 ARG 123 H 0.27 0.20 -0.22 -0.55 8.46 8.16 2kemA4 ARG 123 HA 0.03 0.09 0.62 -0.75 4.34 4.32 2kemA4 ARG 123 HB2 -0.05 0.09 -0.14 -0.04 1.90 1.77 2kemA4 ARG 123 HB3 0.48 0.01 0.06 -0.04 1.80 2.31 2kemA4 ARG 123 HG2 0.18 -0.02 -0.37 -0.04 1.67 1.42 2kemA4 ARG 123 HG3 -0.19 0.00 -0.01 -0.04 1.67 1.42 2kemA4 ARG 123 HD2 -0.30 0.01 -0.03 -0.04 3.22 2.86 2kemA4 ARG 123 HD3 -0.18 -0.01 -0.05 -0.04 3.22 2.94 2kemA4 ILE 124 H 0.08 0.22 -0.01 -0.55 8.25 7.99 2kemA4 ILE 124 HA 0.28 -0.30 0.52 -0.75 4.18 3.93 2kemA4 ILE 124 HB 0.12 -0.03 -0.07 -0.04 1.89 1.87 2kemA4 ILE 124 HG12 0.04 -0.03 0.09 -0.04 1.49 1.55 2kemA4 ILE 124 HG13 0.06 0.02 -0.11 -0.04 1.21 1.15 2kemA4 ILE 124 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2kemA4 ILE 124 HD13 0.02 0.06 -0.03 -0.04 0.88 0.89 2kemA4 TYR 125 H 0.54 -0.06 0.21 -0.55 8.29 8.43 2kemA4 TYR 125 HA -0.01 0.10 0.35 -0.75 4.56 4.25 2kemA4 TYR 125 HB2 -0.10 0.00 0.11 -0.04 3.06 3.04 2kemA4 TYR 125 HB3 0.13 -0.14 -0.01 -0.04 2.98 2.92 2kemA4 TYR 125 HD2 -0.38 -0.06 -0.12 -0.04 7.15 6.54 2kemA4 TYR 125 HE2 -0.13 -0.00 -0.04 -0.04 6.85 6.63 2kemA4 ASP 126 H -0.26 0.20 0.23 -0.55 8.40 8.02 2kemA4 ASP 126 HA -0.02 0.12 0.95 -0.75 4.63 4.92 2kemA4 ASP 126 HB2 -0.02 0.10 -0.04 -0.04 2.71 2.71 2kemA4 ASP 126 HB3 -0.08 0.01 0.06 -0.04 2.70 2.65 2kemA4 ASP 127 H -0.03 0.13 -0.00 -0.55 8.40 7.95 2kemA4 ASP 127 HA -0.08 0.16 0.49 -0.75 4.63 4.45 2kemA4 ASP 127 HB2 -0.02 -0.16 -0.17 -0.04 2.71 2.31 2kemA4 ASP 127 HB3 -0.01 0.01 0.05 -0.04 2.70 2.70 2kemA4 GLN 128 H 0.02 -0.09 0.15 -0.55 8.47 7.99 2kemA4 GLN 128 HA -0.01 0.29 0.87 -0.75 4.36 4.77 2kemA4 GLN 128 HB2 0.00 -0.14 0.11 -0.04 2.15 2.08 2kemA4 GLN 128 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2kemA4 GLN 128 HG2 -0.01 0.13 -0.00 -0.04 2.40 2.48 2kemA4 GLN 128 HG3 -0.01 -0.10 -0.46 -0.04 2.39 1.78 2kemA4 GLN 128 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.94 2kemA4 GLN 128 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2kemA4 GLY 129 H 0.02 0.04 0.16 -0.55 8.43 8.11 2kemA4 GLY 129 HA2 0.01 0.24 0.70 -0.51 4.01 4.45 2kemA4 GLY 129 HA3 -0.04 0.11 0.36 -0.51 4.01 3.94 2kemA4 ARG 130 H 0.10 0.07 0.13 -0.55 8.46 8.21 2kemA4 ARG 130 HA 0.43 0.17 1.00 -0.75 4.34 5.19 2kemA4 ARG 130 HB2 0.32 0.05 -0.01 -0.04 1.90 2.22 2kemA4 ARG 130 HB3 0.44 0.00 0.08 -0.04 1.80 2.28 2kemA4 ARG 130 HG2 0.37 0.10 -0.04 -0.04 1.67 2.06 2kemA4 ARG 130 HG3 0.12 -0.18 -0.31 -0.04 1.67 1.27 2kemA4 ARG 130 HD2 0.22 -0.00 -0.04 -0.04 3.22 3.36 2kemA4 ARG 130 HD3 0.20 0.10 -0.03 -0.04 3.22 3.45 2kemA4 ALA 131 H 0.39 0.04 0.15 -0.55 8.40 8.44 2kemA4 ALA 131 HA 0.12 -0.11 0.36 -0.75 4.34 3.96 2kemA4 ALA 131 HB3 0.30 0.07 -0.11 -0.04 1.41 1.63 2kemA4 GLN 132 H 0.13 0.89 -0.06 -0.55 8.47 8.89 2kemA4 GLN 132 HA 0.06 0.09 0.26 -0.75 4.36 4.02 2kemA4 GLN 132 HB2 0.06 -0.09 -0.08 -0.04 2.15 2.00 2kemA4 GLN 132 HB3 0.04 0.12 -0.10 -0.04 2.02 2.04 2kemA4 GLN 132 HG2 0.06 0.07 0.07 -0.04 2.40 2.55 2kemA4 GLN 132 HG3 0.03 0.02 -0.02 -0.04 2.39 2.37 2kemA4 GLN 132 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2kemA4 GLN 132 HE22 0.01 0.05 -0.05 -0.04 7.69 7.66 2kemA4 GLU 133 H 0.11 0.02 -0.59 -0.55 8.60 7.59 2kemA4 GLU 133 HA 0.05 0.25 0.46 -0.75 4.29 4.29 2kemA4 GLU 133 HB2 0.13 -0.14 -0.01 -0.04 2.09 2.03 2kemA4 GLU 133 HB3 0.07 0.07 0.00 -0.04 1.99 2.08 2kemA4 GLU 133 HG2 0.02 0.12 -0.02 -0.04 2.34 2.41 2kemA4 GLU 133 HG3 0.03 -0.07 -0.09 -0.04 2.34 2.17 2kemA4 GLY 134 H 0.13 -0.03 -0.39 -0.55 8.43 7.58 2kemA4 GLY 134 HA2 0.05 0.05 0.33 -0.51 4.01 3.92 2kemA4 GLY 134 HA3 0.01 -0.15 0.06 -0.51 4.01 3.41 2kemA4 LEU 135 H 0.02 0.48 -0.16 -0.55 8.37 8.17 2kemA4 LEU 135 HA -0.02 0.05 0.57 -0.75 4.35 4.19 2kemA4 LEU 135 HB2 -0.00 0.15 -0.07 -0.04 1.64 1.68 2kemA4 LEU 135 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 2kemA4 LEU 135 HG -0.01 -0.17 0.01 -0.04 1.64 1.42 2kemA4 LEU 135 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 2kemA4 LEU 135 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2kemA4 ARG 136 H 0.02 0.16 -0.44 -0.55 8.46 7.65 2kemA4 ARG 136 HA 0.01 0.03 0.10 -0.75 4.34 3.72 2kemA4 ARG 136 HB2 0.02 0.30 -0.11 -0.04 1.90 2.07 2kemA4 ARG 136 HB3 0.03 -0.03 0.30 -0.04 1.80 2.06 2kemA4 ARG 136 HG2 0.03 -0.01 0.17 -0.04 1.67 1.82 2kemA4 ARG 136 HG3 0.02 0.10 -0.28 -0.04 1.67 1.47 2kemA4 ARG 136 HD2 0.01 0.07 -0.02 -0.04 3.22 3.24 2kemA4 ARG 136 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 2kemA4 THR 137 H 0.02 0.39 -0.05 -0.55 8.28 8.09 2kemA4 THR 137 HA 0.01 0.19 0.47 -0.75 4.39 4.31 2kemA4 THR 137 HB 0.03 0.01 0.03 -0.04 4.32 4.34 2kemA4 THR 137 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2kemA4 LEU 138 H 0.01 0.23 -0.34 -0.55 8.37 7.72 2kemA4 LEU 138 HA 0.02 -0.10 0.54 -0.75 4.35 4.06 2kemA4 LEU 138 HB2 -0.01 -0.02 0.35 -0.04 1.64 1.92 2kemA4 LEU 138 HB3 -0.00 0.15 0.04 -0.04 1.64 1.79 2kemA4 LEU 138 HG -0.01 0.13 0.05 -0.04 1.64 1.76 2kemA4 LEU 138 HD13 0.03 -0.01 -0.25 -0.04 0.93 0.65 2kemA4 LEU 138 HD23 0.03 -0.06 -0.03 -0.04 0.89 0.78 2kemA4 ALA 139 H -0.01 0.38 0.27 -0.55 8.40 8.49 2kemA4 ALA 139 HA -0.02 -0.14 0.44 -0.75 4.34 3.86 2kemA4 ALA 139 HB3 -0.02 0.01 0.22 -0.04 1.41 1.58 2kemA4 GLU 140 H 0.00 0.09 -1.04 -0.55 8.60 7.11 2kemA4 GLU 140 HA -0.00 0.02 0.50 -0.75 4.29 4.05 2kemA4 GLU 140 HB2 0.01 -0.02 0.23 -0.04 2.09 2.27 2kemA4 GLU 140 HB3 0.01 -0.08 0.04 -0.04 1.99 1.91 2kemA4 GLU 140 HG2 0.00 -0.19 0.14 -0.04 2.34 2.25 2kemA4 GLU 140 HG3 0.00 0.03 0.15 -0.04 2.34 2.49 2kemA4 ALA 141 H 0.01 0.29 -0.03 -0.55 8.40 8.13 2kemA4 ALA 141 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2kemA4 ALA 141 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2kemA4 GLY 142 H 0.03 0.35 0.43 -0.55 8.43 8.70 2kemA4 GLY 142 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 2kemA4 GLY 142 HA3 0.05 -0.11 0.12 -0.51 4.01 3.56 2kemA4 ALA 143 H 0.03 0.77 -0.26 -0.55 8.40 8.39 2kemA4 ALA 143 HA 0.04 0.10 0.31 -0.75 4.34 4.03 2kemA4 ALA 143 HB3 0.05 0.01 -0.12 -0.04 1.41 1.31 2kemA4 LYS 144 H -0.02 0.39 0.15 -0.55 8.42 8.38 2kemA4 LYS 144 HA -0.03 0.11 0.52 -0.75 4.32 4.17 2kemA4 LYS 144 HB2 -0.03 0.14 0.08 -0.04 1.87 2.02 2kemA4 LYS 144 HB3 -0.04 0.05 0.17 -0.04 1.79 1.93 2kemA4 LYS 144 HG2 -0.07 -0.10 0.04 -0.04 1.46 1.28 2kemA4 LYS 144 HG3 -0.07 -0.02 -0.32 -0.04 1.46 1.01 2kemA4 LYS 144 HD2 -0.05 0.03 -0.09 -0.04 1.69 1.54 2kemA4 LYS 144 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.63 2kemA4 LYS 144 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.86 2kemA4 LYS 144 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.78 2kemA4 ILE 145 H -0.05 0.22 0.38 -0.55 8.25 8.26 2kemA4 ILE 145 HA -0.10 0.12 0.63 -0.75 4.18 4.08 2kemA4 ILE 145 HB -0.05 -0.02 0.24 -0.04 1.89 2.02 2kemA4 ILE 145 HG12 -0.05 0.33 0.07 -0.04 1.49 1.80 2kemA4 ILE 145 HG13 -0.05 -0.19 0.10 -0.04 1.21 1.03 2kemA4 ILE 145 HG23 -0.08 0.04 -0.09 -0.04 0.93 0.76 2kemA4 ILE 145 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2kemA4 SER 146 H -0.14 0.34 0.01 -0.55 8.46 8.13 2kemA4 SER 146 HA -0.09 0.18 0.76 -0.75 4.49 4.59 2kemA4 SER 146 HB2 -0.19 0.03 -0.15 -0.04 3.95 3.60 2kemA4 SER 146 HB3 -0.15 -0.01 -0.13 -0.04 3.93 3.60 2kemA4 ILE 147 H -0.10 0.17 0.10 -0.55 8.25 7.87 2kemA4 ILE 147 HA -0.08 0.22 0.58 -0.75 4.18 4.15 2kemA4 ILE 147 HB -0.12 -0.06 0.12 -0.04 1.89 1.79 2kemA4 ILE 147 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 2kemA4 ILE 147 HG13 -0.06 0.04 -0.16 -0.04 1.21 0.99 2kemA4 ILE 147 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.63 2kemA4 ILE 147 HD13 -0.06 0.01 0.10 -0.04 0.88 0.89 2kemA4 MET 148 H -0.09 0.58 -0.30 -0.55 8.47 8.11 2kemA4 MET 148 HA -0.07 0.06 0.42 -0.75 4.52 4.17 2kemA4 MET 148 HB2 -0.02 -0.13 -0.49 -0.04 2.15 1.46 2kemA4 MET 148 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 2kemA4 MET 148 HG2 0.28 0.02 -0.18 -0.04 2.63 2.71 2kemA4 MET 148 HG3 0.13 -0.01 -0.20 -0.04 2.56 2.44 2kemA4 MET 148 HE3 0.43 -0.03 -0.02 -0.04 2.10 2.45 2kemA4 THR 149 H -0.17 0.35 0.06 -0.55 8.28 7.97 2kemA4 THR 149 HA -0.43 0.28 0.75 -0.75 4.39 4.24 2kemA4 THR 149 HB -0.87 -0.15 0.10 -0.04 4.32 3.36 2kemA4 THR 149 HG23 -0.28 0.08 -0.17 -0.04 1.22 0.81 2kemA4 TYR 150 H -0.49 0.17 0.02 -0.55 8.29 7.45 2kemA4 TYR 150 HA 0.25 0.20 0.39 -0.75 4.56 4.64 2kemA4 TYR 150 HB2 0.09 0.09 0.01 -0.04 3.06 3.22 2kemA4 TYR 150 HB3 0.06 0.03 0.17 -0.04 2.98 3.21 2kemA4 TYR 150 HD2 -0.01 0.03 0.02 -0.04 7.15 7.15 2kemA4 TYR 150 HE2 -0.02 0.06 0.08 -0.04 6.85 6.92 2kemA4 SER 151 H -0.16 0.05 -0.30 -0.55 8.46 7.51 2kemA4 SER 151 HA 0.26 0.15 0.50 -0.75 4.49 4.65 2kemA4 SER 151 HB2 0.06 -0.03 0.08 -0.04 3.95 4.02 2kemA4 SER 151 HB3 0.18 0.09 0.03 -0.04 3.93 4.19 2kemA4 GLU 152 H 0.05 0.03 -0.06 -0.55 8.60 8.07 2kemA4 GLU 152 HA 0.36 0.10 0.37 -0.75 4.29 4.37 2kemA4 GLU 152 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.23 2kemA4 GLU 152 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.95 2kemA4 GLU 152 HG2 -0.27 -0.01 -0.21 -0.04 2.34 1.81 2kemA4 GLU 152 HG3 -0.33 0.03 -0.03 -0.04 2.34 1.97 2kemA4 PHE 153 H 0.36 0.34 -0.77 -0.55 8.34 7.72 2kemA4 PHE 153 HA 0.35 0.06 0.35 -0.75 4.62 4.63 2kemA4 PHE 153 HB2 0.17 -0.02 -0.41 -0.04 3.15 2.85 2kemA4 PHE 153 HB3 0.26 0.22 0.13 -0.04 3.06 3.63 2kemA4 PHE 153 HD2 0.39 0.13 -0.20 -0.04 7.28 7.55 2kemA4 PHE 153 HE2 0.49 -0.08 -0.48 -0.04 7.38 7.26 2kemA4 PHE 153 HZ 0.35 0.03 -0.35 -0.04 7.32 7.31 2kemA4 LYS 154 H 0.37 0.57 0.07 -0.55 8.42 8.87 2kemA4 LYS 154 HA 0.21 -0.09 0.44 -0.75 4.32 4.13 2kemA4 LYS 154 HB2 0.23 0.12 0.21 -0.04 1.87 2.39 2kemA4 LYS 154 HB3 0.28 0.01 0.05 -0.04 1.79 2.09 2kemA4 LYS 154 HG2 0.14 -0.10 0.10 -0.04 1.46 1.56 2kemA4 LYS 154 HG3 0.17 0.15 0.18 -0.04 1.46 1.92 2kemA4 LYS 154 HD2 -0.03 0.01 0.04 -0.04 1.69 1.66 2kemA4 LYS 154 HD3 -0.36 -0.03 0.01 -0.04 1.68 1.26 2kemA4 LYS 154 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2kemA4 LYS 154 HE3 0.10 0.06 0.01 -0.04 2.99 3.12 2kemA4 HIS 155 H 0.44 0.30 -0.50 -0.55 8.41 8.11 2kemA4 HIS 155 HA 0.23 0.07 0.34 -0.75 4.63 4.51 2kemA4 HIS 155 HB2 0.37 0.02 0.06 -0.04 3.26 3.67 2kemA4 HIS 155 HB3 0.36 0.04 -0.10 -0.04 3.20 3.45 2kemA4 HIS 155 HD2 -0.03 0.02 -0.04 -0.04 6.97 6.87 2kemA4 HIS 155 HE1 0.11 -0.01 -0.05 -0.04 7.75 7.75 2kemA4 CYS 156 H 0.53 0.30 -0.38 -0.55 8.50 8.40 2kemA4 CYS 156 HA 0.29 -0.02 0.40 -0.75 4.58 4.50 2kemA4 CYS 156 HB2 0.69 0.12 0.16 -0.04 2.97 3.89 2kemA4 CYS 156 HB3 0.58 0.04 0.18 -0.04 2.97 3.73 2kemA4 TRP 157 H 0.41 0.84 -0.07 -0.55 7.97 8.60 2kemA4 TRP 157 HA 0.24 -0.12 0.33 -0.75 4.62 4.31 2kemA4 TRP 157 HB2 -0.11 -0.18 0.06 -0.04 3.23 2.96 2kemA4 TRP 157 HB3 0.00 0.24 0.25 -0.04 3.23 3.68 2kemA4 TRP 157 HD1 -0.04 -0.21 -0.20 -0.04 7.22 6.73 2kemA4 TRP 157 HE1 -0.08 -0.09 -0.32 -0.04 10.20 9.67 2kemA4 TRP 157 HE3 -0.02 0.23 0.19 -0.04 7.59 7.95 2kemA4 TRP 157 HZ2 -0.17 -0.09 0.27 -0.04 7.44 7.41 2kemA4 TRP 157 HZ3 -0.12 -0.10 0.04 -0.04 7.13 6.91 2kemA4 TRP 157 HH2 -0.29 -0.13 0.10 -0.04 7.19 6.83 2kemA4 ASP 158 H 0.31 0.40 -0.08 -0.55 8.40 8.49 2kemA4 ASP 158 HA -1.22 0.14 0.11 -0.75 4.63 2.91 2kemA4 ASP 158 HB2 -0.07 0.02 0.10 -0.04 2.71 2.72 2kemA4 ASP 158 HB3 -0.23 -0.02 -0.09 -0.04 2.70 2.32 2kemA4 THR 159 H -0.03 0.16 -1.10 -0.55 8.28 6.77 2kemA4 THR 159 HA -0.17 -0.03 0.36 -0.75 4.39 3.79 2kemA4 THR 159 HB -0.04 0.08 0.35 -0.04 4.32 4.67 2kemA4 THR 159 HG23 0.32 -0.04 -0.07 -0.04 1.22 1.39 2kemA4 PHE 160 H -0.03 0.35 -0.09 -0.55 8.34 8.02 2kemA4 PHE 160 HA -0.21 0.28 0.91 -0.75 4.62 4.84 2kemA4 PHE 160 HB2 0.12 -0.02 -0.06 -0.04 3.15 3.15 2kemA4 PHE 160 HB3 -0.96 -0.09 -0.00 -0.04 3.06 1.96 2kemA4 PHE 160 HD2 -0.06 -0.05 -0.00 -0.04 7.28 7.13 2kemA4 PHE 160 HE2 -0.01 -0.05 0.04 -0.04 7.38 7.31 2kemA4 PHE 160 HZ -0.02 -0.03 0.04 -0.04 7.32 7.27 2kemA4 VAL 161 H -0.60 0.34 0.22 -0.55 8.24 7.64 2kemA4 VAL 161 HA -0.46 -0.23 0.89 -0.75 4.13 3.58 2kemA4 VAL 161 HB -0.88 0.02 0.17 -0.04 2.12 1.39 2kemA4 VAL 161 HG13 -0.13 -0.04 -0.19 -0.04 0.97 0.57 2kemA4 VAL 161 HG23 -0.50 -0.05 -0.06 -0.04 0.95 0.30 2kemA4 ASP 162 H -0.47 0.12 0.06 -0.55 8.40 7.56 2kemA4 ASP 162 HA -0.76 0.15 0.27 -0.75 4.63 3.53 2kemA4 ASP 162 HB2 -0.70 -0.21 0.22 -0.04 2.71 1.98 2kemA4 ASP 162 HB3 -0.74 0.00 0.02 -0.04 2.70 1.94 2kemA4 HIS 163 H -0.46 -0.09 -0.30 -0.55 8.41 7.01 2kemA4 HIS 163 HA 0.42 0.14 0.23 -0.75 4.63 4.66 2kemA4 HIS 163 HB2 0.14 -0.11 0.05 -0.04 3.26 3.30 2kemA4 HIS 163 HB3 0.39 0.32 0.44 -0.04 3.20 4.30 2kemA4 HIS 163 HD2 -0.00 -0.15 -0.03 -0.04 6.97 6.74 2kemA4 HIS 163 HE1 -0.12 0.05 -0.01 -0.04 7.75 7.63 2kemA4 GLN 164 H -0.41 0.21 0.08 -0.55 8.47 7.80 2kemA4 GLN 164 HA 0.01 0.07 0.31 -0.75 4.36 4.00 2kemA4 GLN 164 HB2 -0.10 -0.12 -0.30 -0.04 2.15 1.59 2kemA4 GLN 164 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 2kemA4 GLN 164 HG2 -0.04 0.11 0.11 -0.04 2.40 2.53 2kemA4 GLN 164 HG3 0.00 -0.05 0.14 -0.04 2.39 2.44 2kemA4 GLN 164 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2kemA4 GLN 164 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 2kemA4 GLY 165 H 0.27 0.04 -0.71 -0.55 8.43 7.48 2kemA4 GLY 165 HA2 0.09 -0.02 0.23 -0.51 4.01 3.80 2kemA4 GLY 165 HA3 0.08 0.19 0.86 -0.51 4.01 4.63 2kemA4 ALA 166 H 0.19 0.81 -0.11 -0.55 8.40 8.75 2kemA4 ALA 166 HA 0.07 0.16 0.82 -0.75 4.34 4.63 2kemA4 ALA 166 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 2kemA4 PRO 167 HA -0.27 0.16 0.61 -0.51 4.44 4.42 2kemA4 PRO 167 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 2kemA4 PRO 167 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 2kemA4 PRO 167 HG2 0.00 -0.01 0.18 -0.04 2.03 2.16 2kemA4 PRO 167 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2kemA4 PRO 167 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 2kemA4 PRO 167 HD3 0.01 0.18 0.26 -0.04 3.65 4.05 2kemA4 PHE 168 H -0.19 0.17 0.16 -0.55 8.34 7.93 2kemA4 PHE 168 HA -1.61 0.24 0.83 -0.75 4.62 3.33 2kemA4 PHE 168 HB2 -0.29 -0.04 -0.03 -0.04 3.15 2.74 2kemA4 PHE 168 HB3 -0.39 0.01 0.03 -0.04 3.06 2.67 2kemA4 PHE 168 HD2 -0.38 -0.06 -0.04 -0.04 7.28 6.76 2kemA4 PHE 168 HE2 -0.15 -0.01 -0.04 -0.04 7.38 7.14 2kemA4 PHE 168 HZ -0.11 -0.00 -0.03 -0.04 7.32 7.14 2kemA4 GLN 169 H -0.32 0.17 0.06 -0.55 8.47 7.83 2kemA4 GLN 169 HA -0.03 0.18 0.67 -0.75 4.36 4.42 2kemA4 GLN 169 HB2 -0.30 0.02 -0.01 -0.04 2.15 1.82 2kemA4 GLN 169 HB3 -2.32 -0.02 -0.16 -0.04 2.02 -0.52 2kemA4 GLN 169 HG2 -0.20 0.03 -0.25 -0.04 2.40 1.94 2kemA4 GLN 169 HG3 0.13 0.01 -0.15 -0.04 2.39 2.33 2kemA4 GLN 169 HE21 0.11 0.08 -0.06 -0.04 6.97 7.05 2kemA4 GLN 169 HE22 0.19 0.01 -0.13 -0.04 7.69 7.72 2kemA4 PRO 170 HA 0.34 0.15 0.60 -0.51 4.44 5.02 2kemA4 PRO 170 HB2 0.21 -0.01 -0.01 -0.04 2.28 2.43 2kemA4 PRO 170 HB3 0.15 0.09 0.02 -0.04 2.02 2.24 2kemA4 PRO 170 HG2 0.19 -0.03 0.14 -0.04 2.03 2.29 2kemA4 PRO 170 HG3 0.12 0.13 0.09 -0.04 2.03 2.34 2kemA4 PRO 170 HD2 0.34 0.07 0.17 -0.04 3.68 4.22 2kemA4 PRO 170 HD3 0.13 0.35 0.33 -0.04 3.65 4.42 2kemA4 TRP 171 H 0.39 0.24 0.07 -0.55 7.97 8.13 2kemA4 TRP 171 HA 0.08 0.06 0.43 -0.75 4.62 4.44 2kemA4 TRP 171 HB2 -0.66 0.13 -0.27 -0.04 3.23 2.39 2kemA4 TRP 171 HB3 -0.21 0.03 0.43 -0.04 3.23 3.44 2kemA4 TRP 171 HD1 -0.07 -0.19 -0.35 -0.04 7.22 6.56 2kemA4 TRP 171 HE1 -0.06 0.10 -0.13 -0.04 10.20 10.07 2kemA4 TRP 171 HE3 -1.65 -0.01 -0.05 -0.04 7.59 5.84 2kemA4 TRP 171 HZ2 -0.03 0.04 -0.32 -0.04 7.44 7.09 2kemA4 TRP 171 HZ3 -0.04 0.04 -0.01 -0.04 7.13 7.07 2kemA4 TRP 171 HH2 -0.04 0.12 -0.51 -0.04 7.19 6.71 2kemA4 ASP 172 H 0.31 0.55 0.01 -0.55 8.40 8.71 2kemA4 ASP 172 HA 0.12 0.07 0.38 -0.75 4.63 4.45 2kemA4 ASP 172 HB2 0.14 0.02 -0.29 -0.04 2.71 2.54 2kemA4 ASP 172 HB3 0.15 0.07 0.49 -0.04 2.70 3.37 2kemA4 GLY 173 H 0.37 0.56 -0.11 -0.55 8.43 8.70 2kemA4 GLY 173 HA2 -0.05 0.08 0.41 -0.51 4.01 3.95 2kemA4 GLY 173 HA3 0.15 0.17 0.31 -0.51 4.01 4.14 2kemA4 LEU 174 H -0.62 0.07 -0.59 -0.55 8.37 6.69 2kemA4 LEU 174 HA -0.70 0.16 0.41 -0.75 4.35 3.46 2kemA4 LEU 174 HB2 -1.26 0.25 0.14 -0.04 1.64 0.72 2kemA4 LEU 174 HB3 -2.80 0.01 0.04 -0.04 1.64 -1.15 2kemA4 LEU 174 HG -0.44 -0.35 -0.08 -0.04 1.64 0.74 2kemA4 LEU 174 HD13 -0.57 0.09 -0.27 -0.04 0.93 0.14 2kemA4 LEU 174 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 2kemA4 ASP 175 H -0.13 0.74 -0.33 -0.55 8.40 8.14 2kemA4 ASP 175 HA 0.23 -0.02 0.54 -0.75 4.63 4.63 2kemA4 ASP 175 HB2 0.19 -0.06 0.20 -0.04 2.71 3.00 2kemA4 ASP 175 HB3 0.02 0.13 0.17 -0.04 2.70 2.99 2kemA4 GLU 176 H -0.16 0.28 -0.13 -0.55 8.60 8.04 2kemA4 GLU 176 HA -0.06 0.07 0.44 -0.75 4.29 4.00 2kemA4 GLU 176 HB2 -0.10 0.00 0.14 -0.04 2.09 2.08 2kemA4 GLU 176 HB3 -0.31 0.25 0.28 -0.04 1.99 2.17 2kemA4 GLU 176 HG2 -0.25 0.01 -0.16 -0.04 2.34 1.90 2kemA4 GLU 176 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.16 2kemA4 HIS 177 H -0.43 0.40 -0.11 -0.55 8.41 7.72 2kemA4 HIS 177 HA -0.06 0.00 0.49 -0.75 4.63 4.31 2kemA4 HIS 177 HB2 -0.23 0.15 0.11 -0.04 3.26 3.25 2kemA4 HIS 177 HB3 -0.10 -0.03 0.17 -0.04 3.20 3.20 2kemA4 HIS 177 HD2 -0.23 0.01 -0.07 -0.04 6.97 6.65 2kemA4 HIS 177 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2kemA4 SER 178 H -0.09 0.16 -0.77 -0.55 8.46 7.22 2kemA4 SER 178 HA -0.13 -0.03 0.39 -0.75 4.49 3.97 2kemA4 SER 178 HB2 -0.12 -0.01 0.37 -0.04 3.95 4.15 2kemA4 SER 178 HB3 0.05 0.11 0.18 -0.04 3.93 4.23 2kemA4 GLN 179 H 0.01 0.44 -0.07 -0.55 8.47 8.31 2kemA4 GLN 179 HA 0.01 0.07 0.48 -0.75 4.36 4.16 2kemA4 GLN 179 HB2 0.01 -0.00 0.08 -0.04 2.15 2.20 2kemA4 GLN 179 HB3 0.02 -0.01 0.12 -0.04 2.02 2.12 2kemA4 GLN 179 HG2 0.00 0.16 0.22 -0.04 2.40 2.74 2kemA4 GLN 179 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 2kemA4 GLN 179 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2kemA4 GLN 179 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2kemA4 ASP 180 H 0.02 0.28 -0.29 -0.55 8.40 7.86 2kemA4 ASP 180 HA 0.01 0.12 0.54 -0.75 4.63 4.55 2kemA4 ASP 180 HB2 0.08 0.04 0.23 -0.04 2.71 3.01 2kemA4 ASP 180 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 2kemA4 LEU 181 H 0.03 0.36 0.23 -0.55 8.37 8.44 2kemA4 LEU 181 HA -0.00 -0.02 0.37 -0.75 4.35 3.94 2kemA4 LEU 181 HB2 -0.00 -0.02 0.22 -0.04 1.64 1.79 2kemA4 LEU 181 HB3 -0.03 0.03 0.09 -0.04 1.64 1.69 2kemA4 LEU 181 HG 0.01 -0.19 0.08 -0.04 1.64 1.49 2kemA4 LEU 181 HD13 -0.02 -0.03 -0.20 -0.04 0.93 0.63 2kemA4 LEU 181 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.61 2kemA4 SER 182 H -0.02 0.45 -0.22 -0.55 8.46 8.12 2kemA4 SER 182 HA -0.03 -0.05 0.43 -0.75 4.49 4.09 2kemA4 SER 182 HB2 -0.05 -0.04 0.20 -0.04 3.95 4.02 2kemA4 SER 182 HB3 -0.02 0.14 0.15 -0.04 3.93 4.15 2kemA4 GLY 183 H -0.01 0.29 -0.48 -0.55 8.43 7.69 2kemA4 GLY 183 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 2kemA4 GLY 183 HA3 0.00 0.13 0.37 -0.51 4.01 3.99 2kemA4 ARG 184 H -0.00 0.42 -0.61 -0.55 8.46 7.71 2kemA4 ARG 184 HA 0.00 0.11 0.51 -0.75 4.34 4.21 2kemA4 ARG 184 HB2 0.00 0.28 0.19 -0.04 1.90 2.34 2kemA4 ARG 184 HB3 0.01 -0.12 -0.04 -0.04 1.80 1.61 2kemA4 ARG 184 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 2kemA4 ARG 184 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 2kemA4 ARG 184 HD2 0.00 0.12 -0.10 -0.04 3.22 3.20 2kemA4 ARG 184 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.02 2kemA4 LEU 185 H -0.01 0.44 0.09 -0.55 8.37 8.34 2kemA4 LEU 185 HA -0.01 -0.06 0.36 -0.75 4.35 3.89 2kemA4 LEU 185 HB2 -0.02 0.04 0.28 -0.04 1.64 1.89 2kemA4 LEU 185 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.60 2kemA4 LEU 185 HG -0.04 -0.01 0.08 -0.04 1.64 1.62 2kemA4 LEU 185 HD13 -0.03 -0.04 0.12 -0.04 0.93 0.94 2kemA4 LEU 185 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2kemA4 ARG 186 H -0.01 0.52 -0.41 -0.55 8.46 8.00 2kemA4 ARG 186 HA -0.01 0.06 0.56 -0.75 4.34 4.20 2kemA4 ARG 186 HB2 -0.01 0.12 -0.00 -0.04 1.90 1.98 2kemA4 ARG 186 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.74 2kemA4 ARG 186 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2kemA4 ARG 186 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2kemA4 ARG 186 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.02 2kemA4 ARG 186 HD3 -0.01 0.23 -0.17 -0.04 3.22 3.23 2kemA4 ALA 187 H -0.00 0.17 -0.31 -0.55 8.40 7.71 2kemA4 ALA 187 HA -0.00 0.02 0.63 -0.75 4.34 4.23 2kemA4 ALA 187 HB3 0.00 -0.03 0.02 -0.04 1.41 1.36 2kemA4 ILE 188 H 0.00 0.81 0.03 -0.55 8.25 8.55 2kemA4 ILE 188 HA 0.01 0.12 0.70 -0.75 4.18 4.25 2kemA4 ILE 188 HB 0.02 0.05 0.01 -0.04 1.89 1.92 2kemA4 ILE 188 HG12 0.01 -0.11 -0.31 -0.04 1.49 1.04 2kemA4 ILE 188 HG13 0.00 0.02 0.14 -0.04 1.21 1.33 2kemA4 ILE 188 HG23 0.02 -0.06 -0.06 -0.04 0.93 0.79 2kemA4 ILE 188 HD13 0.01 0.01 -0.18 -0.04 0.88 0.67 2kemA4 LEU 189 H 0.00 0.36 -0.06 -0.55 8.37 8.12 2kemA4 LEU 189 HA 0.00 0.10 0.44 -0.75 4.35 4.14 2kemA4 LEU 189 HB2 -0.00 0.03 0.20 -0.04 1.64 1.83 2kemA4 LEU 189 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2kemA4 LEU 189 HG -0.01 0.04 0.06 -0.04 1.64 1.68 2kemA4 LEU 189 HD13 -0.01 -0.00 -0.26 -0.04 0.93 0.61 2kemA4 LEU 189 HD23 -0.01 -0.05 0.04 -0.04 0.89 0.84 2kemA4 GLN 190 H 0.00 0.17 -0.44 -0.55 8.47 7.65 2kemA4 GLN 190 HA 0.00 0.25 0.86 -0.75 4.36 4.72 2kemA4 GLN 190 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 2kemA4 GLN 190 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 2kemA4 GLN 190 HG2 -0.00 0.09 -0.02 -0.04 2.40 2.43 2kemA4 GLN 190 HG3 -0.00 -0.01 -0.16 -0.04 2.39 2.18 2kemA4 GLN 190 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 2kemA4 GLN 190 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 2kemA4 ASN 191 H 0.00 0.36 -0.56 -0.55 8.53 7.78 2kemA4 ASN 191 HA 0.00 0.06 0.34 -0.75 4.76 4.41 2kemA4 ASN 191 HB2 0.00 -0.04 -0.09 -0.04 2.88 2.71 2kemA4 ASN 191 HB3 0.00 0.12 -0.10 -0.04 2.79 2.77 2kemA4 ASN 191 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2kemA4 ASN 191 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.67 2kemA4 GLN 192 H 0.00 -0.12 -0.63 -0.55 8.47 7.18 2kemA4 GLN 192 HA -0.00 -0.02 0.48 -0.75 4.36 4.06 2kemA4 GLN 192 HB2 -0.00 0.17 0.17 -0.04 2.15 2.45 2kemA4 GLN 192 HB3 -0.00 0.14 -0.11 -0.04 2.02 2.01 2kemA4 GLN 192 HG2 -0.00 -0.14 0.07 -0.04 2.40 2.29 2kemA4 GLN 192 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 2kemA4 GLN 192 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2kemA4 GLN 192 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.60 2kemA4 GLU 193 H -0.00 0.07 0.20 -0.55 8.60 8.32 2kemA4 GLU 193 HA -0.00 0.13 0.50 -0.75 4.29 4.17 2kemA4 GLU 193 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 2kemA4 GLU 193 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 2kemA4 GLU 193 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2kemA4 GLU 193 HG3 -0.00 0.00 0.04 -0.04 2.34 2.33 2kemA4 ASN 194 H -0.00 0.00 -0.11 -0.55 8.53 7.88 2kemA4 ASN 194 HA -0.00 0.18 0.45 -0.75 4.76 4.64 2kemA4 ASN 194 HB2 -0.00 -0.02 0.05 -0.04 2.88 2.87 2kemA4 ASN 194 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 2kemA4 ASN 194 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 2kemA4 ASN 194 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68