============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 5 0.900 -6.187 -4.971 12.367 -99.200 -91.000 TYR 11 0.840 5.745 -12.563 -6.670 -99.200 -91.000 TYR 16 0.840 1.821 2.076 -9.050 -99.200 -91.000 PHE 28 1.000 11.954 -2.484 -4.091 -99.200 -91.000 PHE 32 1.000 15.445 -4.708 -1.215 -99.200 -91.000 PHE 33 1.000 12.693 -11.410 2.983 -99.200 -91.000 TYR 36 0.840 20.410 -6.878 0.878 -99.200 -91.000 PHE 47 1.000 4.773 -10.916 9.076 -99.200 -91.000 TRP 49 1.040 12.461 -8.125 11.449 -99.200 -91.000 TRP6 49 1.020 14.475 -6.847 11.721 -99.200 -91.000 TYR 58 0.840 14.518 9.428 -2.762 -99.200 -91.000 PHE 62 1.000 -1.626 9.745 0.876 -99.200 -91.000 TRP 78 1.040 7.795 -5.259 8.135 -99.200 -91.000 TRP6 78 1.020 8.047 -5.890 10.431 -99.200 -91.000 TYR 82 0.840 -3.416 -14.481 2.695 -99.200 -91.000 HIS 101 0.900 -12.110 -10.272 6.277 -99.200 -91.000 HIS 103 0.900 -4.134 -3.153 4.524 -99.200 -91.000 TYR 106 0.840 -6.016 7.228 4.585 -99.200 -91.000 TYR 126 0.840 -17.591 8.132 -6.449 -99.200 -91.000 TYR 128 0.840 -10.499 11.460 -0.507 -99.200 -91.000 TYR 148 0.840 -1.812 -14.129 -4.291 -99.200 -91.000 HIS 151 0.900 6.495 -17.128 1.001 -99.200 -91.000 TYR 153 0.840 6.733 -6.162 0.802 -99.200 -91.000 HIS 161 0.900 4.017 8.903 10.620 -99.200 -91.000 TYR 163 0.840 2.317 1.757 1.239 -99.200 -91.000 PHE 171 1.000 -7.167 1.342 -5.481 -99.200 -91.000 HIS 181 0.900 -7.053 1.893 16.841 -99.200 -91.000 HIS 182 0.900 -8.756 7.497 13.343 -99.200 -91.000 HIS 183 0.900 -2.117 6.781 18.661 -99.200 -91.000 HIS 184 0.900 -2.930 11.454 17.943 -99.200 -91.000 HIS 185 0.900 -12.592 11.387 14.996 -99.200 -91.000 HIS 186 0.900 -12.345 18.404 15.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmzA18 MET 1 HA -0.01 -0.15 0.20 -0.75 4.52 3.81 2jmzA18 MET 1 HB2 -0.00 0.06 0.02 -0.04 2.15 2.19 2jmzA18 MET 1 HB3 0.00 -0.02 0.07 -0.04 2.03 2.05 2jmzA18 MET 1 HG2 -0.01 -0.07 0.07 -0.04 2.63 2.58 2jmzA18 MET 1 HG3 -0.00 -0.00 0.05 -0.04 2.56 2.57 2jmzA18 MET 1 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 2jmzA18 ASN 2 H -0.01 -0.03 0.06 -0.55 8.53 8.01 2jmzA18 ASN 2 HA -0.05 0.08 0.59 -0.75 4.76 4.63 2jmzA18 ASN 2 HB2 -0.11 -0.01 0.10 -0.04 2.88 2.82 2jmzA18 ASN 2 HB3 -0.01 0.04 -0.13 -0.04 2.79 2.64 2jmzA18 ASN 2 HD21 -0.02 0.10 -0.00 -0.04 7.03 7.07 2jmzA18 ASN 2 HD22 0.21 0.05 0.05 -0.04 7.74 8.00 2jmzA18 THR 3 H -0.00 0.02 0.07 -0.55 8.28 7.82 2jmzA18 THR 3 HA 0.00 0.16 0.64 -0.75 4.39 4.44 2jmzA18 THR 3 HB 0.02 -0.15 0.11 -0.04 4.32 4.26 2jmzA18 THR 3 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 2jmzA18 GLY 4 H 0.02 0.01 -0.13 -0.55 8.43 7.79 2jmzA18 GLY 4 HA2 -0.05 0.06 0.37 -0.51 4.01 3.88 2jmzA18 GLY 4 HA3 -0.03 0.12 0.16 -0.51 4.01 3.75 2jmzA18 HIS 5 H -0.01 0.12 0.11 -0.55 8.41 8.08 2jmzA18 HIS 5 HA -0.00 0.19 0.84 -0.75 4.63 4.91 2jmzA18 HIS 5 HB2 0.01 0.03 0.10 -0.04 3.26 3.37 2jmzA18 HIS 5 HB3 -0.01 -0.09 0.11 -0.04 3.20 3.17 2jmzA18 HIS 5 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.84 2jmzA18 HIS 5 HE1 0.01 0.22 -0.01 -0.04 7.75 7.92 2jmzA18 ASP 6 H 0.13 0.28 0.09 -0.55 8.40 8.35 2jmzA18 ASP 6 HA -0.12 0.06 0.50 -0.75 4.63 4.31 2jmzA18 ASP 6 HB2 -0.18 -0.05 0.04 -0.04 2.71 2.47 2jmzA18 ASP 6 HB3 -0.20 0.26 -0.28 -0.04 2.70 2.44 2jmzA18 GLY 7 H 0.11 0.15 0.11 -0.55 8.43 8.25 2jmzA18 GLY 7 HA2 0.10 0.15 0.70 -0.51 4.01 4.45 2jmzA18 GLY 7 HA3 0.25 -0.03 0.33 -0.51 4.01 4.05 2jmzA18 ALA 8 H -0.19 0.16 0.21 -0.55 8.40 8.03 2jmzA18 ALA 8 HA -0.06 0.09 0.57 -0.75 4.34 4.18 2jmzA18 ALA 8 HB3 -0.00 0.03 -0.25 -0.04 1.41 1.14 2jmzA18 LEU 9 H -0.18 0.56 0.33 -0.55 8.37 8.53 2jmzA18 LEU 9 HA -0.26 0.33 0.98 -0.75 4.35 4.65 2jmzA18 LEU 9 HB2 -0.21 0.02 0.17 -0.04 1.64 1.58 2jmzA18 LEU 9 HB3 -0.17 0.01 0.22 -0.04 1.64 1.66 2jmzA18 LEU 9 HG -0.17 0.03 0.10 -0.04 1.64 1.56 2jmzA18 LEU 9 HD13 -0.10 0.03 -0.19 -0.04 0.93 0.62 2jmzA18 LEU 9 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 2jmzA18 ALA 10 H -0.24 0.25 0.28 -0.55 8.40 8.13 2jmzA18 ALA 10 HA -0.22 0.19 0.80 -0.75 4.34 4.35 2jmzA18 ALA 10 HB3 -0.70 -0.01 0.06 -0.04 1.41 0.73 2jmzA18 TYR 11 H 0.17 0.26 0.20 -0.55 8.29 8.36 2jmzA18 TYR 11 HA 0.10 0.03 0.33 -0.75 4.56 4.27 2jmzA18 TYR 11 HB2 0.18 0.20 0.21 -0.04 3.06 3.62 2jmzA18 TYR 11 HB3 0.23 -0.01 0.16 -0.04 2.98 3.31 2jmzA18 TYR 11 HD2 0.11 0.05 -0.12 -0.04 7.15 7.14 2jmzA18 TYR 11 HE2 0.05 0.08 -0.09 -0.04 6.85 6.84 2jmzA18 ASP 12 H 0.10 0.13 -0.26 -0.55 8.40 7.82 2jmzA18 ASP 12 HA 0.02 0.08 0.39 -0.75 4.63 4.37 2jmzA18 ASP 12 HB2 0.15 0.07 0.11 -0.04 2.71 3.00 2jmzA18 ASP 12 HB3 0.37 -0.01 -0.00 -0.04 2.70 3.01 2jmzA18 GLU 13 H -0.06 0.27 -0.29 -0.55 8.60 7.97 2jmzA18 GLU 13 HA -0.03 0.15 0.50 -0.75 4.29 4.15 2jmzA18 GLU 13 HB2 -0.08 0.05 0.18 -0.04 2.09 2.20 2jmzA18 GLU 13 HB3 -0.04 0.05 0.07 -0.04 1.99 2.03 2jmzA18 GLU 13 HG2 -0.12 -0.11 -0.02 -0.04 2.34 2.05 2jmzA18 GLU 13 HG3 -0.13 -0.06 0.17 -0.04 2.34 2.28 2jmzA18 PRO 14 HA -0.21 0.25 0.51 -0.51 4.44 4.49 2jmzA18 PRO 14 HB2 -0.88 0.15 -0.04 -0.04 2.28 1.46 2jmzA18 PRO 14 HB3 -0.51 -0.11 0.08 -0.04 2.02 1.43 2jmzA18 PRO 14 HG2 -0.08 -0.02 0.13 -0.04 2.03 2.02 2jmzA18 PRO 14 HG3 -0.13 0.04 0.02 -0.04 2.03 1.92 2jmzA18 PRO 14 HD2 -0.00 0.07 0.01 -0.04 3.68 3.72 2jmzA18 PRO 14 HD3 -0.04 0.32 0.24 -0.04 3.65 4.12 2jmzA18 ILE 15 H -0.24 0.10 0.23 -0.55 8.25 7.79 2jmzA18 ILE 15 HA 0.08 0.22 0.83 -0.75 4.18 4.56 2jmzA18 ILE 15 HB 0.06 0.07 0.10 -0.04 1.89 2.08 2jmzA18 ILE 15 HG12 -0.24 0.05 -0.01 -0.04 1.49 1.24 2jmzA18 ILE 15 HG13 -0.22 -0.08 -0.23 -0.04 1.21 0.63 2jmzA18 ILE 15 HG23 0.07 0.01 -0.04 -0.04 0.93 0.93 2jmzA18 ILE 15 HD13 -0.64 -0.00 -0.09 -0.04 0.88 0.11 2jmzA18 TYR 16 H -0.44 -0.11 0.03 -0.55 8.29 7.21 2jmzA18 TYR 16 HA -0.01 -0.09 0.31 -0.75 4.56 4.01 2jmzA18 TYR 16 HB2 0.00 0.18 0.05 -0.04 3.06 3.26 2jmzA18 TYR 16 HB3 0.00 0.08 0.01 -0.04 2.98 3.03 2jmzA18 TYR 16 HD2 -0.02 0.04 -0.44 -0.04 7.15 6.69 2jmzA18 TYR 16 HE2 -0.02 0.11 -0.37 -0.04 6.85 6.54 2jmzA18 LEU 17 H -0.05 -0.09 0.05 -0.55 8.37 7.74 2jmzA18 LEU 17 HA 0.04 0.20 0.69 -0.75 4.35 4.52 2jmzA18 LEU 17 HB2 0.02 -0.33 0.10 -0.04 1.64 1.39 2jmzA18 LEU 17 HB3 0.06 0.01 0.08 -0.04 1.64 1.75 2jmzA18 LEU 17 HG 0.00 0.00 0.02 -0.04 1.64 1.62 2jmzA18 LEU 17 HD13 0.06 0.04 -0.02 -0.04 0.93 0.97 2jmzA18 LEU 17 HD23 -0.29 -0.00 -0.05 -0.04 0.89 0.51 2jmzA18 SER 18 H 0.13 0.58 0.01 -0.55 8.46 8.63 2jmzA18 SER 18 HA 0.09 0.15 0.26 -0.75 4.49 4.24 2jmzA18 SER 18 HB2 0.13 0.07 -0.15 -0.04 3.95 3.96 2jmzA18 SER 18 HB3 0.20 0.02 -0.10 -0.04 3.93 4.01 2jmzA18 ASP 19 H 0.09 0.04 -0.23 -0.55 8.40 7.75 2jmzA18 ASP 19 HA 0.05 0.15 0.38 -0.75 4.63 4.46 2jmzA18 ASP 19 HB2 0.07 -0.00 0.05 -0.04 2.71 2.80 2jmzA18 ASP 19 HB3 0.06 -0.12 -0.04 -0.04 2.70 2.56 2jmzA18 GLY 20 H 0.06 0.31 -0.55 -0.55 8.43 7.71 2jmzA18 GLY 20 HA2 0.07 0.10 0.19 -0.51 4.01 3.86 2jmzA18 GLY 20 HA3 0.05 0.20 0.47 -0.51 4.01 4.21 2jmzA18 ASN 21 H 0.01 -0.01 -0.09 -0.55 8.53 7.89 2jmzA18 ASN 21 HA 0.01 0.15 -0.01 -0.75 4.76 4.15 2jmzA18 ASN 21 HB2 -0.01 -0.16 0.06 -0.04 2.88 2.73 2jmzA18 ASN 21 HB3 -0.01 0.02 -0.24 -0.04 2.79 2.52 2jmzA18 ASN 21 HD21 0.04 0.01 -0.17 -0.04 7.03 6.86 2jmzA18 ASN 21 HD22 0.05 0.04 -0.06 -0.04 7.74 7.73 2jmzA18 ILE 22 H -0.09 -0.06 -0.32 -0.55 8.25 7.22 2jmzA18 ILE 22 HA -0.24 -0.18 0.38 -0.75 4.18 3.38 2jmzA18 ILE 22 HB -0.05 0.17 0.12 -0.04 1.89 2.09 2jmzA18 ILE 22 HG12 -0.06 0.19 -0.07 -0.04 1.49 1.52 2jmzA18 ILE 22 HG13 -0.03 0.06 0.00 -0.04 1.21 1.21 2jmzA18 ILE 22 HG23 -0.10 -0.02 0.00 -0.04 0.93 0.78 2jmzA18 ILE 22 HD13 -0.37 -0.04 -0.03 -0.04 0.88 0.41 2jmzA18 ILE 23 H -0.16 0.02 0.13 -0.55 8.25 7.69 2jmzA18 ILE 23 HA -0.05 0.21 0.71 -0.75 4.18 4.30 2jmzA18 ILE 23 HB -0.06 -0.12 -0.13 -0.04 1.89 1.54 2jmzA18 ILE 23 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2jmzA18 ILE 23 HG13 -0.00 0.21 -0.13 -0.04 1.21 1.24 2jmzA18 ILE 23 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2jmzA18 ILE 23 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.82 2jmzA18 ASN 24 H -0.05 0.16 0.08 -0.55 8.53 8.17 2jmzA18 ASN 24 HA -0.11 0.11 0.12 -0.75 4.76 4.13 2jmzA18 ASN 24 HB2 -0.25 -0.29 0.06 -0.04 2.88 2.35 2jmzA18 ASN 24 HB3 -0.40 0.22 0.11 -0.04 2.79 2.68 2jmzA18 ASN 24 HD21 0.04 0.11 0.03 -0.04 7.03 7.17 2jmzA18 ASN 24 HD22 -0.02 -0.08 0.09 -0.04 7.74 7.69 2jmzA18 ILE 25 H -0.09 0.41 0.13 -0.55 8.25 8.16 2jmzA18 ILE 25 HA 0.15 0.02 0.45 -0.75 4.18 4.04 2jmzA18 ILE 25 HB -0.05 0.17 0.21 -0.04 1.89 2.17 2jmzA18 ILE 25 HG12 0.20 -0.08 0.02 -0.04 1.49 1.58 2jmzA18 ILE 25 HG13 0.00 0.11 0.01 -0.04 1.21 1.29 2jmzA18 ILE 25 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 2jmzA18 ILE 25 HD13 -0.37 -0.01 -0.04 -0.04 0.88 0.43 2jmzA18 GLY 26 H -0.33 0.69 0.07 -0.55 8.43 8.32 2jmzA18 GLY 26 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 2jmzA18 GLY 26 HA3 -0.87 0.05 0.30 -0.51 4.01 2.97 2jmzA18 GLU 27 H -0.40 0.10 -0.26 -0.55 8.60 7.49 2jmzA18 GLU 27 HA -0.02 0.06 0.22 -0.75 4.29 3.80 2jmzA18 GLU 27 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.06 2jmzA18 GLU 27 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2jmzA18 GLU 27 HG2 0.01 0.01 -0.03 -0.04 2.34 2.30 2jmzA18 GLU 27 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.09 2jmzA18 PHE 28 H 0.09 0.48 -0.25 -0.55 8.34 8.11 2jmzA18 PHE 28 HA -0.22 0.04 0.44 -0.75 4.62 4.13 2jmzA18 PHE 28 HB2 -0.03 0.02 0.01 -0.04 3.15 3.12 2jmzA18 PHE 28 HB3 0.03 0.11 0.11 -0.04 3.06 3.27 2jmzA18 PHE 28 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 2jmzA18 PHE 28 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.44 2jmzA18 PHE 28 HZ 0.23 -0.00 -0.10 -0.04 7.32 7.40 2jmzA18 VAL 29 H 0.12 0.53 -0.08 -0.55 8.24 8.26 2jmzA18 VAL 29 HA 0.03 0.02 0.30 -0.75 4.13 3.72 2jmzA18 VAL 29 HB -0.13 0.11 0.09 -0.04 2.12 2.15 2jmzA18 VAL 29 HG13 -0.13 0.01 -0.08 -0.04 0.97 0.74 2jmzA18 VAL 29 HG23 -0.24 0.00 -0.02 -0.04 0.95 0.65 2jmzA18 ASP 30 H -0.07 0.70 -0.05 -0.55 8.40 8.44 2jmzA18 ASP 30 HA 0.00 0.01 0.29 -0.75 4.63 4.18 2jmzA18 ASP 30 HB2 0.00 0.18 0.03 -0.04 2.71 2.88 2jmzA18 ASP 30 HB3 -0.01 0.00 -0.09 -0.04 2.70 2.57 2jmzA18 LYS 31 H -0.27 0.49 -0.40 -0.55 8.42 7.68 2jmzA18 LYS 31 HA -0.19 0.01 0.45 -0.75 4.32 3.83 2jmzA18 LYS 31 HB2 -0.26 -0.06 0.10 -0.04 1.87 1.62 2jmzA18 LYS 31 HB3 -0.33 0.23 0.19 -0.04 1.79 1.84 2jmzA18 LYS 31 HG2 -0.71 -0.03 0.09 -0.04 1.46 0.77 2jmzA18 LYS 31 HG3 -1.40 0.01 0.03 -0.04 1.46 0.06 2jmzA18 LYS 31 HD2 -0.24 -0.02 -0.02 -0.04 1.69 1.37 2jmzA18 LYS 31 HD3 -0.34 -0.03 -0.02 -0.04 1.68 1.25 2jmzA18 LYS 31 HE2 -0.41 0.00 -0.19 -0.04 2.99 2.35 2jmzA18 LYS 31 HE3 -0.31 -0.04 -0.25 -0.04 2.99 2.35 2jmzA18 PHE 32 H -0.62 0.39 -0.23 -0.55 8.34 7.34 2jmzA18 PHE 32 HA -1.04 -0.01 0.52 -0.75 4.62 3.33 2jmzA18 PHE 32 HB2 -0.15 0.13 0.07 -0.04 3.15 3.16 2jmzA18 PHE 32 HB3 -0.28 -0.04 0.01 -0.04 3.06 2.71 2jmzA18 PHE 32 HD2 -0.24 -0.01 0.01 -0.04 7.28 6.99 2jmzA18 PHE 32 HE2 -0.41 -0.05 -0.09 -0.04 7.38 6.79 2jmzA18 PHE 32 HZ -0.90 -0.05 -0.06 -0.04 7.32 6.28 2jmzA18 PHE 33 H 0.23 0.47 -0.15 -0.55 8.34 8.34 2jmzA18 PHE 33 HA -0.04 0.06 0.15 -0.75 4.62 4.03 2jmzA18 PHE 33 HB2 -0.07 -0.01 0.07 -0.04 3.15 3.09 2jmzA18 PHE 33 HB3 -0.06 0.00 -0.11 -0.04 3.06 2.85 2jmzA18 PHE 33 HD2 -0.03 0.10 -0.14 -0.04 7.28 7.17 2jmzA18 PHE 33 HE2 0.00 0.01 -0.21 -0.04 7.38 7.14 2jmzA18 PHE 33 HZ 0.11 -0.05 -0.60 -0.04 7.32 6.74 2jmzA18 LYS 34 H -0.02 0.60 -0.25 -0.55 8.42 8.19 2jmzA18 LYS 34 HA 0.00 0.02 0.53 -0.75 4.32 4.12 2jmzA18 LYS 34 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 2jmzA18 LYS 34 HB3 -0.05 -0.04 -0.09 -0.04 1.79 1.57 2jmzA18 LYS 34 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.34 2jmzA18 LYS 34 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2jmzA18 LYS 34 HD2 -0.03 -0.02 -0.15 -0.04 1.69 1.45 2jmzA18 LYS 34 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.51 2jmzA18 LYS 34 HE2 0.03 0.09 -0.05 -0.04 2.99 3.01 2jmzA18 LYS 34 HE3 0.00 -0.14 -0.11 -0.04 2.99 2.70 2jmzA18 LYS 35 H -0.23 0.42 -0.13 -0.55 8.42 7.92 2jmzA18 LYS 35 HA -0.02 0.05 0.46 -0.75 4.32 4.05 2jmzA18 LYS 35 HB2 -0.53 0.18 0.25 -0.04 1.87 1.73 2jmzA18 LYS 35 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.69 2jmzA18 LYS 35 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2jmzA18 LYS 35 HG3 -0.11 0.03 0.04 -0.04 1.46 1.38 2jmzA18 LYS 35 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2jmzA18 LYS 35 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 2jmzA18 LYS 35 HE2 0.22 -0.02 -0.01 -0.04 2.99 3.14 2jmzA18 LYS 35 HE3 0.19 0.01 -0.00 -0.04 2.99 3.15 2jmzA18 TYR 36 H -0.31 0.69 0.07 -0.55 8.29 8.18 2jmzA18 TYR 36 HA -0.07 0.03 0.40 -0.75 4.56 4.17 2jmzA18 TYR 36 HB2 -0.14 0.08 0.07 -0.04 3.06 3.03 2jmzA18 TYR 36 HB3 -0.12 -0.07 0.13 -0.04 2.98 2.88 2jmzA18 TYR 36 HD2 -0.07 -0.01 -0.14 -0.04 7.15 6.89 2jmzA18 TYR 36 HE2 -0.07 -0.02 0.01 -0.04 6.85 6.73 2jmzA18 LYS 37 H 0.01 0.47 -0.86 -0.55 8.42 7.49 2jmzA18 LYS 37 HA -0.05 0.17 0.40 -0.75 4.32 4.08 2jmzA18 LYS 37 HB2 -0.00 -0.07 0.07 -0.04 1.87 1.83 2jmzA18 LYS 37 HB3 -0.00 0.23 0.10 -0.04 1.79 2.08 2jmzA18 LYS 37 HG2 0.00 -0.15 0.12 -0.04 1.46 1.39 2jmzA18 LYS 37 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.33 2jmzA18 LYS 37 HD2 0.00 0.03 0.12 -0.04 1.69 1.80 2jmzA18 LYS 37 HD3 0.00 0.16 0.16 -0.04 1.68 1.97 2jmzA18 LYS 37 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.94 2jmzA18 LYS 37 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 2jmzA18 ASN 38 H -0.02 0.10 -0.22 -0.55 8.53 7.85 2jmzA18 ASN 38 HA -0.06 0.10 0.43 -0.75 4.76 4.48 2jmzA18 ASN 38 HB2 -0.06 0.02 -0.10 -0.04 2.88 2.70 2jmzA18 ASN 38 HB3 -0.04 0.01 0.08 -0.04 2.79 2.80 2jmzA18 ASN 38 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 2jmzA18 ASN 38 HD22 0.00 0.04 0.06 -0.04 7.74 7.81 2jmzA18 SER 39 H -0.06 0.07 -0.47 -0.55 8.46 7.45 2jmzA18 SER 39 HA -0.17 0.03 0.39 -0.75 4.49 3.99 2jmzA18 SER 39 HB2 -0.06 0.18 0.11 -0.04 3.95 4.14 2jmzA18 SER 39 HB3 -0.15 -0.10 0.18 -0.04 3.93 3.82 2jmzA18 ILE 40 H -0.19 0.31 -0.59 -0.55 8.25 7.23 2jmzA18 ILE 40 HA -0.43 0.13 0.69 -0.75 4.18 3.81 2jmzA18 ILE 40 HB -0.13 0.10 0.19 -0.04 1.89 2.00 2jmzA18 ILE 40 HG12 -0.82 -0.12 -0.09 -0.04 1.49 0.43 2jmzA18 ILE 40 HG13 -0.30 0.13 0.02 -0.04 1.21 1.02 2jmzA18 ILE 40 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.74 2jmzA18 ILE 40 HD13 0.08 0.02 0.06 -0.04 0.88 1.00 2jmzA18 LYS 41 H -0.77 0.51 0.46 -0.55 8.42 8.06 2jmzA18 LYS 41 HA -0.45 0.12 0.73 -0.75 4.32 3.97 2jmzA18 LYS 41 HB2 -2.71 0.03 0.11 -0.04 1.87 -0.74 2jmzA18 LYS 41 HB3 -1.34 -0.08 -0.02 -0.04 1.79 0.31 2jmzA18 LYS 41 HG2 -0.70 0.09 -0.01 -0.04 1.46 0.80 2jmzA18 LYS 41 HG3 -1.17 -0.08 0.02 -0.04 1.46 0.19 2jmzA18 LYS 41 HD2 -0.27 -0.03 0.05 -0.04 1.69 1.40 2jmzA18 LYS 41 HD3 -0.29 0.08 0.05 -0.04 1.68 1.47 2jmzA18 LYS 41 HE2 -0.17 0.02 0.00 -0.04 2.99 2.80 2jmzA18 LYS 41 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.83 2jmzA18 LYS 42 H -0.21 0.30 0.16 -0.55 8.42 8.11 2jmzA18 LYS 42 HA 0.10 -0.03 0.61 -0.75 4.32 4.24 2jmzA18 LYS 42 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 2jmzA18 LYS 42 HB3 0.13 -0.01 -0.26 -0.04 1.79 1.60 2jmzA18 LYS 42 HG2 0.09 0.20 -0.19 -0.04 1.46 1.52 2jmzA18 LYS 42 HG3 0.02 0.10 -0.26 -0.04 1.46 1.27 2jmzA18 LYS 42 HD2 -0.01 0.06 -0.16 -0.04 1.69 1.55 2jmzA18 LYS 42 HD3 -0.05 -0.04 -0.18 -0.04 1.68 1.37 2jmzA18 LYS 42 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jmzA18 LYS 42 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 2jmzA18 GLU 43 H 0.43 -0.01 0.03 -0.55 8.60 8.51 2jmzA18 GLU 43 HA 0.32 0.22 0.55 -0.75 4.29 4.63 2jmzA18 GLU 43 HB2 0.43 -0.06 0.07 -0.04 2.09 2.49 2jmzA18 GLU 43 HB3 0.27 -0.08 0.14 -0.04 1.99 2.27 2jmzA18 GLU 43 HG2 0.75 -0.01 -0.05 -0.04 2.34 2.99 2jmzA18 GLU 43 HG3 0.46 0.09 0.00 -0.04 2.34 2.86 2jmzA18 ASP 44 H 0.18 0.20 0.17 -0.55 8.40 8.40 2jmzA18 ASP 44 HA 0.11 0.19 0.50 -0.75 4.63 4.68 2jmzA18 ASP 44 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 2jmzA18 ASP 44 HB3 0.10 0.02 0.05 -0.04 2.70 2.83 2jmzA18 ASN 45 H 0.19 -0.03 -0.25 -0.55 8.53 7.89 2jmzA18 ASN 45 HA 0.14 0.22 0.71 -0.75 4.76 5.07 2jmzA18 ASN 45 HB2 0.15 -0.05 0.06 -0.04 2.88 2.99 2jmzA18 ASN 45 HB3 0.30 0.00 -0.01 -0.04 2.79 3.04 2jmzA18 ASN 45 HD21 0.23 -0.01 0.04 -0.04 7.03 7.26 2jmzA18 ASN 45 HD22 0.12 0.01 0.03 -0.04 7.74 7.86 2jmzA18 GLY 46 H 0.19 0.25 -0.65 -0.55 8.43 7.67 2jmzA18 GLY 46 HA2 0.15 0.15 0.21 -0.51 4.01 4.02 2jmzA18 GLY 46 HA3 0.13 0.05 0.18 -0.51 4.01 3.85 2jmzA18 PHE 47 H 0.42 -0.16 -0.37 -0.55 8.34 7.68 2jmzA18 PHE 47 HA 0.20 0.15 0.40 -0.75 4.62 4.62 2jmzA18 PHE 47 HB2 0.26 -0.05 -0.05 -0.04 3.15 3.27 2jmzA18 PHE 47 HB3 0.46 -0.25 0.17 -0.04 3.06 3.41 2jmzA18 PHE 47 HD2 0.36 0.12 0.02 -0.04 7.28 7.74 2jmzA18 PHE 47 HE2 0.22 -0.07 -0.09 -0.04 7.38 7.41 2jmzA18 PHE 47 HZ 0.08 -0.04 -0.17 -0.04 7.32 7.16 2jmzA18 GLY 48 H 0.79 -0.05 0.12 -0.55 8.43 8.74 2jmzA18 GLY 48 HA2 0.20 0.24 0.68 -0.51 4.01 4.62 2jmzA18 GLY 48 HA3 0.35 0.21 0.41 -0.51 4.01 4.47 2jmzA18 TRP 49 H -0.10 0.84 0.34 -0.55 7.97 8.51 2jmzA18 TRP 49 HA 0.01 0.07 0.59 -0.75 4.62 4.55 2jmzA18 TRP 49 HB2 -0.92 0.14 0.18 -0.04 3.23 2.58 2jmzA18 TRP 49 HB3 -0.57 -0.02 -0.03 -0.04 3.23 2.57 2jmzA18 TRP 49 HD1 0.02 -0.15 -0.24 -0.04 7.22 6.80 2jmzA18 TRP 49 HE1 -0.02 -0.02 -0.22 -0.04 10.20 9.90 2jmzA18 TRP 49 HE3 -0.34 -0.03 -0.41 -0.04 7.59 6.76 2jmzA18 TRP 49 HZ2 -0.07 0.01 -0.06 -0.04 7.44 7.29 2jmzA18 TRP 49 HZ3 -0.18 -0.07 0.01 -0.04 7.13 6.85 2jmzA18 TRP 49 HH2 -0.11 0.02 -0.01 -0.04 7.19 7.05 2jmzA18 ILE 50 H 0.05 0.59 0.22 -0.55 8.25 8.56 2jmzA18 ILE 50 HA -0.09 0.20 0.64 -0.75 4.18 4.18 2jmzA18 ILE 50 HB -0.16 -0.12 -0.10 -0.04 1.89 1.47 2jmzA18 ILE 50 HG12 -0.58 0.21 -0.31 -0.04 1.49 0.77 2jmzA18 ILE 50 HG13 -0.92 -0.13 -0.49 -0.04 1.21 -0.37 2jmzA18 ILE 50 HG23 -0.07 0.10 -0.00 -0.04 0.93 0.92 2jmzA18 ILE 50 HD13 -0.82 0.01 -0.34 -0.04 0.88 -0.31 2jmzA18 ASP 51 H 0.15 0.25 0.19 -0.55 8.40 8.44 2jmzA18 ASP 51 HA -0.07 0.02 0.97 -0.75 4.63 4.80 2jmzA18 ASP 51 HB2 0.01 0.04 0.20 -0.04 2.71 2.91 2jmzA18 ASP 51 HB3 0.07 0.06 0.21 -0.04 2.70 3.00 2jmzA18 ILE 52 H -0.14 0.44 0.30 -0.55 8.25 8.30 2jmzA18 ILE 52 HA -0.23 0.17 0.61 -0.75 4.18 3.98 2jmzA18 ILE 52 HB -0.80 -0.03 0.13 -0.04 1.89 1.14 2jmzA18 ILE 52 HG12 -0.57 0.04 -0.17 -0.04 1.49 0.74 2jmzA18 ILE 52 HG13 -0.21 -0.05 -0.30 -0.04 1.21 0.61 2jmzA18 ILE 52 HG23 -0.49 0.05 -0.28 -0.04 0.93 0.16 2jmzA18 ILE 52 HD13 -0.16 0.00 -0.34 -0.04 0.88 0.33 2jmzA18 GLY 53 H -0.11 0.17 0.19 -0.55 8.43 8.14 2jmzA18 GLY 53 HA2 -0.08 0.27 0.53 -0.51 4.01 4.23 2jmzA18 GLY 53 HA3 -0.07 0.04 0.52 -0.51 4.01 3.99 2jmzA18 ASN 54 H -0.12 0.03 -0.85 -0.55 8.53 7.05 2jmzA18 ASN 54 HA -0.06 0.20 0.78 -0.75 4.76 4.93 2jmzA18 ASN 54 HB2 -0.11 0.00 -0.03 -0.04 2.88 2.70 2jmzA18 ASN 54 HB3 -0.07 0.05 0.06 -0.04 2.79 2.78 2jmzA18 ASN 54 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 2jmzA18 ASN 54 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 2jmzA18 GLU 55 H -0.11 0.41 0.10 -0.55 8.60 8.45 2jmzA18 GLU 55 HA 0.00 0.08 0.45 -0.75 4.29 4.07 2jmzA18 GLU 55 HB2 -0.07 0.06 0.17 -0.04 2.09 2.21 2jmzA18 GLU 55 HB3 0.06 -0.05 0.08 -0.04 1.99 2.04 2jmzA18 GLU 55 HG2 -0.21 -0.03 0.17 -0.04 2.34 2.23 2jmzA18 GLU 55 HG3 -0.45 -0.03 0.08 -0.04 2.34 1.89 2jmzA18 ASN 56 H -0.07 0.12 -0.37 -0.55 8.53 7.66 2jmzA18 ASN 56 HA -0.15 -0.00 0.19 -0.75 4.76 4.05 2jmzA18 ASN 56 HB2 -0.03 0.19 -0.39 -0.04 2.88 2.61 2jmzA18 ASN 56 HB3 -0.07 -0.05 0.12 -0.04 2.79 2.76 2jmzA18 ASN 56 HD21 -0.04 0.37 -0.20 -0.04 7.03 7.12 2jmzA18 ASN 56 HD22 -0.04 0.03 0.05 -0.04 7.74 7.75 2jmzA18 ILE 57 H -0.01 -0.01 -0.57 -0.55 8.25 7.12 2jmzA18 ILE 57 HA 0.06 0.05 0.41 -0.75 4.18 3.95 2jmzA18 ILE 57 HB 0.24 -0.08 0.01 -0.04 1.89 2.02 2jmzA18 ILE 57 HG12 0.17 0.02 -0.00 -0.04 1.49 1.63 2jmzA18 ILE 57 HG13 0.11 0.20 -0.11 -0.04 1.21 1.38 2jmzA18 ILE 57 HG23 0.31 -0.00 -0.15 -0.04 0.93 1.05 2jmzA18 ILE 57 HD13 0.28 -0.01 -0.02 -0.04 0.88 1.09 2jmzA18 TYR 58 H 0.17 0.12 0.20 -0.55 8.29 8.23 2jmzA18 TYR 58 HA 0.08 0.21 0.58 -0.75 4.56 4.67 2jmzA18 TYR 58 HB2 0.06 -0.08 0.12 -0.04 3.06 3.11 2jmzA18 TYR 58 HB3 0.06 0.05 -0.01 -0.04 2.98 3.04 2jmzA18 TYR 58 HD2 0.05 -0.04 -0.21 -0.04 7.15 6.90 2jmzA18 TYR 58 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 2jmzA18 ILE 59 H 0.19 0.85 0.46 -0.55 8.25 9.20 2jmzA18 ILE 59 HA 0.11 -0.09 0.92 -0.75 4.18 4.37 2jmzA18 ILE 59 HB 0.10 -0.10 -0.10 -0.04 1.89 1.75 2jmzA18 ILE 59 HG12 0.18 0.23 -0.05 -0.04 1.49 1.81 2jmzA18 ILE 59 HG13 0.11 0.07 -0.09 -0.04 1.21 1.26 2jmzA18 ILE 59 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 2jmzA18 ILE 59 HD13 0.24 -0.01 0.03 -0.04 0.88 1.10 2jmzA18 LYS 60 H 0.14 0.76 0.24 -0.55 8.42 9.00 2jmzA18 LYS 60 HA 0.10 0.11 0.90 -0.75 4.32 4.68 2jmzA18 LYS 60 HB2 0.11 0.06 0.18 -0.04 1.87 2.17 2jmzA18 LYS 60 HB3 0.06 0.05 0.07 -0.04 1.79 1.93 2jmzA18 LYS 60 HG2 0.08 -0.06 -0.03 -0.04 1.46 1.41 2jmzA18 LYS 60 HG3 0.11 0.04 -0.42 -0.04 1.46 1.16 2jmzA18 LYS 60 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.65 2jmzA18 LYS 60 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2jmzA18 LYS 60 HE2 0.05 0.01 0.00 -0.04 2.99 3.02 2jmzA18 LYS 60 HE3 0.08 0.06 -0.07 -0.04 2.99 3.02 2jmzA18 SER 61 H 0.12 0.60 0.40 -0.55 8.46 9.03 2jmzA18 SER 61 HA 0.20 0.07 0.79 -0.75 4.49 4.80 2jmzA18 SER 61 HB2 0.14 0.05 -0.02 -0.04 3.95 4.08 2jmzA18 SER 61 HB3 0.09 -0.05 -0.12 -0.04 3.93 3.81 2jmzA18 PHE 62 H 0.10 0.28 -0.10 -0.55 8.34 8.07 2jmzA18 PHE 62 HA 0.00 0.23 0.73 -0.75 4.62 4.83 2jmzA18 PHE 62 HB2 -0.01 0.29 -0.14 -0.04 3.15 3.25 2jmzA18 PHE 62 HB3 0.02 -0.08 -0.39 -0.04 3.06 2.57 2jmzA18 PHE 62 HD2 0.01 0.10 -0.29 -0.04 7.28 7.06 2jmzA18 PHE 62 HE2 0.01 0.07 -0.13 -0.04 7.38 7.29 2jmzA18 PHE 62 HZ -0.34 0.01 -0.13 -0.04 7.32 6.81 2jmzA18 ASN 63 H 0.02 0.26 -0.23 -0.55 8.53 8.03 2jmzA18 ASN 63 HA -0.28 0.12 0.65 -0.75 4.76 4.50 2jmzA18 ASN 63 HB2 -0.04 0.06 -0.03 -0.04 2.88 2.82 2jmzA18 ASN 63 HB3 -0.09 -0.08 -0.04 -0.04 2.79 2.55 2jmzA18 ASN 63 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 2jmzA18 ASN 63 HD22 -0.06 0.04 -0.06 -0.04 7.74 7.61 2jmzA18 LYS 64 H -0.51 0.34 0.12 -0.55 8.42 7.81 2jmzA18 LYS 64 HA -0.20 0.07 0.26 -0.75 4.32 3.69 2jmzA18 LYS 64 HB2 -0.42 0.11 0.09 -0.04 1.87 1.61 2jmzA18 LYS 64 HB3 -0.21 0.02 0.06 -0.04 1.79 1.61 2jmzA18 LYS 64 HG2 -0.18 -0.01 -0.05 -0.04 1.46 1.18 2jmzA18 LYS 64 HG3 -0.24 -0.02 0.02 -0.04 1.46 1.18 2jmzA18 LYS 64 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.36 2jmzA18 LYS 64 HD3 -0.10 0.07 0.00 -0.04 1.68 1.62 2jmzA18 LYS 64 HE2 -0.00 0.06 0.00 -0.04 2.99 3.01 2jmzA18 LYS 64 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2jmzA18 LEU 65 H -0.15 0.05 -0.38 -0.55 8.37 7.34 2jmzA18 LEU 65 HA -0.08 0.07 0.27 -0.75 4.35 3.85 2jmzA18 LEU 65 HB2 -0.08 -0.06 -0.05 -0.04 1.64 1.40 2jmzA18 LEU 65 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.53 2jmzA18 LEU 65 HG -0.08 0.01 -0.00 -0.04 1.64 1.53 2jmzA18 LEU 65 HD13 -0.07 0.01 0.02 -0.04 0.93 0.85 2jmzA18 LEU 65 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 2jmzA18 SER 66 H -0.04 0.30 -0.35 -0.55 8.46 7.83 2jmzA18 SER 66 HA -0.04 0.14 0.38 -0.75 4.49 4.23 2jmzA18 SER 66 HB2 -0.03 0.03 -0.22 -0.04 3.95 3.69 2jmzA18 SER 66 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.83 2jmzA18 LEU 67 H 0.02 0.31 -0.09 -0.55 8.37 8.06 2jmzA18 LEU 67 HA 0.39 -0.01 0.11 -0.75 4.35 4.10 2jmzA18 LEU 67 HB2 -0.04 0.07 -0.05 -0.04 1.64 1.58 2jmzA18 LEU 67 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 2jmzA18 LEU 67 HG -0.31 -0.04 -0.10 -0.04 1.64 1.15 2jmzA18 LEU 67 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 2jmzA18 LEU 67 HD23 -0.10 0.04 -0.21 -0.04 0.89 0.58 2jmzA18 ILE 68 H 0.11 0.13 -0.26 -0.55 8.25 7.69 2jmzA18 ILE 68 HA 0.04 0.24 0.47 -0.75 4.18 4.17 2jmzA18 ILE 68 HB 0.02 0.04 0.15 -0.04 1.89 2.06 2jmzA18 ILE 68 HG12 0.00 -0.07 -0.11 -0.04 1.49 1.27 2jmzA18 ILE 68 HG13 0.02 -0.19 -0.05 -0.04 1.21 0.95 2jmzA18 ILE 68 HG23 0.01 0.07 -0.01 -0.04 0.93 0.95 2jmzA18 ILE 68 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.78 2jmzA18 ILE 69 H 0.03 0.29 0.19 -0.55 8.25 8.21 2jmzA18 ILE 69 HA 0.09 0.26 0.82 -0.75 4.18 4.59 2jmzA18 ILE 69 HB 0.01 -0.05 0.19 -0.04 1.89 2.00 2jmzA18 ILE 69 HG12 0.01 -0.03 -0.65 -0.04 1.49 0.78 2jmzA18 ILE 69 HG13 -0.01 0.16 -0.15 -0.04 1.21 1.17 2jmzA18 ILE 69 HG23 0.02 0.02 0.03 -0.04 0.93 0.95 2jmzA18 ILE 69 HD13 -0.01 0.04 -0.17 -0.04 0.88 0.70 2jmzA18 GLU 70 H 0.07 0.70 0.28 -0.55 8.60 9.10 2jmzA18 GLU 70 HA 0.02 0.12 0.52 -0.75 4.29 4.19 2jmzA18 GLU 70 HB2 0.03 -0.08 -0.33 -0.04 2.09 1.67 2jmzA18 GLU 70 HB3 0.03 0.05 -0.20 -0.04 1.99 1.83 2jmzA18 GLU 70 HG2 0.00 0.19 -0.02 -0.04 2.34 2.47 2jmzA18 GLU 70 HG3 -0.01 -0.10 -0.20 -0.04 2.34 1.99 2jmzA18 ASP 71 H 0.01 0.21 0.13 -0.55 8.40 8.21 2jmzA18 ASP 71 HA 0.11 0.27 0.95 -0.75 4.63 5.20 2jmzA18 ASP 71 HB2 -0.15 -0.01 0.17 -0.04 2.71 2.68 2jmzA18 ASP 71 HB3 -0.16 -0.02 0.03 -0.04 2.70 2.50 2jmzA18 LYS 72 H 0.22 0.60 0.33 -0.55 8.42 9.02 2jmzA18 LYS 72 HA 0.26 0.14 0.58 -0.75 4.32 4.55 2jmzA18 LYS 72 HB2 0.11 0.01 0.03 -0.04 1.87 1.98 2jmzA18 LYS 72 HB3 0.08 -0.07 0.12 -0.04 1.79 1.87 2jmzA18 LYS 72 HG2 0.07 0.03 -0.42 -0.04 1.46 1.10 2jmzA18 LYS 72 HG3 0.03 -0.07 -0.13 -0.04 1.46 1.25 2jmzA18 LYS 72 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2jmzA18 LYS 72 HD3 0.06 -0.07 0.07 -0.04 1.68 1.69 2jmzA18 LYS 72 HE2 0.13 0.14 0.20 -0.04 2.99 3.41 2jmzA18 LYS 72 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 2jmzA18 ARG 73 H 0.02 0.07 0.08 -0.55 8.46 8.07 2jmzA18 ARG 73 HA -0.15 0.27 0.64 -0.75 4.34 4.35 2jmzA18 ARG 73 HB2 -0.31 0.04 -0.15 -0.04 1.90 1.44 2jmzA18 ARG 73 HB3 -0.49 0.02 -0.11 -0.04 1.80 1.19 2jmzA18 ARG 73 HG2 -0.05 -0.10 -0.05 -0.04 1.67 1.42 2jmzA18 ARG 73 HG3 -0.08 0.08 -0.09 -0.04 1.67 1.53 2jmzA18 ARG 73 HD2 -0.07 0.07 0.00 -0.04 3.22 3.18 2jmzA18 ARG 73 HD3 -0.18 0.03 -0.02 -0.04 3.22 3.01 2jmzA18 ILE 74 H -0.04 0.32 0.14 -0.55 8.25 8.13 2jmzA18 ILE 74 HA 0.05 0.03 0.58 -0.75 4.18 4.08 2jmzA18 ILE 74 HB 0.13 0.03 -0.02 -0.04 1.89 1.98 2jmzA18 ILE 74 HG12 0.14 0.01 -0.06 -0.04 1.49 1.55 2jmzA18 ILE 74 HG13 0.12 0.06 -0.50 -0.04 1.21 0.85 2jmzA18 ILE 74 HG23 0.15 -0.03 -0.10 -0.04 0.93 0.91 2jmzA18 ILE 74 HD13 0.29 -0.00 -0.13 -0.04 0.88 1.00 2jmzA18 LEU 75 H 0.02 0.10 0.10 -0.55 8.37 8.04 2jmzA18 LEU 75 HA -0.05 0.15 0.87 -0.75 4.35 4.56 2jmzA18 LEU 75 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 2jmzA18 LEU 75 HB3 -0.04 0.04 0.08 -0.04 1.64 1.68 2jmzA18 LEU 75 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 2jmzA18 LEU 75 HD13 -0.03 0.05 -0.07 -0.04 0.93 0.84 2jmzA18 LEU 75 HD23 0.00 -0.04 -0.19 -0.04 0.89 0.63 2jmzA18 ARG 76 H 0.02 0.11 0.24 -0.55 8.46 8.28 2jmzA18 ARG 76 HA -0.12 0.07 1.09 -0.75 4.34 4.62 2jmzA18 ARG 76 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.83 2jmzA18 ARG 76 HB3 -0.36 0.13 0.00 -0.04 1.80 1.54 2jmzA18 ARG 76 HG2 -0.26 0.02 0.07 -0.04 1.67 1.46 2jmzA18 ARG 76 HG3 -0.12 -0.06 -0.46 -0.04 1.67 0.99 2jmzA18 ARG 76 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2jmzA18 ARG 76 HD3 -0.38 0.06 -0.04 -0.04 3.22 2.82 2jmzA18 VAL 77 H -0.17 0.68 0.40 -0.55 8.24 8.60 2jmzA18 VAL 77 HA 0.23 0.09 0.94 -0.75 4.13 4.64 2jmzA18 VAL 77 HB -0.03 -0.07 -0.15 -0.04 2.12 1.82 2jmzA18 VAL 77 HG13 0.17 0.05 -0.12 -0.04 0.97 1.03 2jmzA18 VAL 77 HG23 -0.03 0.00 0.02 -0.04 0.95 0.91 2jmzA18 TRP 78 H 0.46 0.14 0.23 -0.55 7.97 8.26 2jmzA18 TRP 78 HA 0.48 0.25 1.01 -0.75 4.62 5.60 2jmzA18 TRP 78 HB2 0.45 -0.14 0.14 -0.04 3.23 3.64 2jmzA18 TRP 78 HB3 0.51 0.06 0.18 -0.04 3.23 3.94 2jmzA18 TRP 78 HD1 0.18 0.11 -0.09 -0.04 7.22 7.38 2jmzA18 TRP 78 HE1 -0.05 -0.11 -0.23 -0.04 10.20 9.77 2jmzA18 TRP 78 HE3 0.07 0.05 0.00 -0.04 7.59 7.67 2jmzA18 TRP 78 HZ2 -0.26 -0.02 -0.07 -0.04 7.44 7.05 2jmzA18 TRP 78 HZ3 -0.11 -0.10 -0.05 -0.04 7.13 6.83 2jmzA18 TRP 78 HH2 -0.33 -0.00 -0.05 -0.04 7.19 6.76 2jmzA18 ARG 79 H 0.84 0.54 0.25 -0.55 8.46 9.54 2jmzA18 ARG 79 HA 0.34 0.08 0.31 -0.75 4.34 4.32 2jmzA18 ARG 79 HB2 -0.33 0.09 0.27 -0.04 1.90 1.89 2jmzA18 ARG 79 HB3 -0.25 -0.01 -0.08 -0.04 1.80 1.42 2jmzA18 ARG 79 HG2 -0.01 0.13 0.06 -0.04 1.67 1.80 2jmzA18 ARG 79 HG3 -0.27 -0.10 -0.07 -0.04 1.67 1.19 2jmzA18 ARG 79 HD2 -0.23 0.05 -0.28 -0.04 3.22 2.72 2jmzA18 ARG 79 HD3 -0.55 -0.05 -0.19 -0.04 3.22 2.39 2jmzA18 LYS 80 H 0.03 0.69 0.37 -0.55 8.42 8.96 2jmzA18 LYS 80 HA -0.19 0.22 0.51 -0.75 4.32 4.11 2jmzA18 LYS 80 HB2 -2.11 -0.05 -0.08 -0.04 1.87 -0.41 2jmzA18 LYS 80 HB3 -0.44 -0.04 -0.01 -0.04 1.79 1.26 2jmzA18 LYS 80 HG2 -0.15 -0.07 0.22 -0.04 1.46 1.41 2jmzA18 LYS 80 HG3 -0.40 0.11 0.16 -0.04 1.46 1.29 2jmzA18 LYS 80 HD2 -0.28 -0.08 -0.01 -0.04 1.69 1.28 2jmzA18 LYS 80 HD3 -0.06 0.03 0.02 -0.04 1.68 1.62 2jmzA18 LYS 80 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 2jmzA18 LYS 80 HE3 0.05 0.11 0.01 -0.04 2.99 3.12 2jmzA18 LYS 81 H 0.02 0.21 0.20 -0.55 8.42 8.29 2jmzA18 LYS 81 HA 0.09 0.08 1.05 -0.75 4.32 4.79 2jmzA18 LYS 81 HB2 0.09 -0.00 0.10 -0.04 1.87 2.02 2jmzA18 LYS 81 HB3 -0.02 0.02 0.03 -0.04 1.79 1.79 2jmzA18 LYS 81 HG2 -0.23 0.06 0.07 -0.04 1.46 1.33 2jmzA18 LYS 81 HG3 -0.87 -0.06 -0.05 -0.04 1.46 0.43 2jmzA18 LYS 81 HD2 -0.20 -0.01 -0.06 -0.04 1.69 1.38 2jmzA18 LYS 81 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.51 2jmzA18 LYS 81 HE2 -0.07 -0.03 -0.15 -0.04 2.99 2.71 2jmzA18 LYS 81 HE3 -0.11 0.17 -0.11 -0.04 2.99 2.90 2jmzA18 TYR 82 H 0.05 0.58 0.31 -0.55 8.29 8.68 2jmzA18 TYR 82 HA -0.01 0.12 0.72 -0.75 4.56 4.64 2jmzA18 TYR 82 HB2 0.04 0.02 -0.40 -0.04 3.06 2.67 2jmzA18 TYR 82 HB3 0.07 0.03 -0.14 -0.04 2.98 2.90 2jmzA18 TYR 82 HD2 0.09 -0.02 -0.25 -0.04 7.15 6.92 2jmzA18 TYR 82 HE2 0.04 0.07 -0.08 -0.04 6.85 6.84 2jmzA18 SER 83 H -1.03 0.23 0.07 -0.55 8.46 7.19 2jmzA18 SER 83 HA -0.26 0.25 0.47 -0.75 4.49 4.20 2jmzA18 SER 83 HB2 -0.17 -0.01 0.06 -0.04 3.95 3.79 2jmzA18 SER 83 HB3 -0.16 0.11 0.22 -0.04 3.93 4.06 2jmzA18 GLY 84 H -0.07 0.64 0.23 -0.55 8.43 8.68 2jmzA18 GLY 84 HA2 -0.08 0.05 0.25 -0.51 4.01 3.72 2jmzA18 GLY 84 HA3 -0.16 0.13 0.64 -0.51 4.01 4.11 2jmzA18 LYS 85 H 0.06 0.17 0.13 -0.55 8.42 8.22 2jmzA18 LYS 85 HA 0.11 0.29 0.81 -0.75 4.32 4.77 2jmzA18 LYS 85 HB2 0.07 0.06 -0.05 -0.04 1.87 1.90 2jmzA18 LYS 85 HB3 0.06 -0.01 0.01 -0.04 1.79 1.80 2jmzA18 LYS 85 HG2 0.08 -0.05 0.16 -0.04 1.46 1.62 2jmzA18 LYS 85 HG3 0.09 0.03 0.01 -0.04 1.46 1.55 2jmzA18 LYS 85 HD2 0.06 0.03 0.03 -0.04 1.69 1.78 2jmzA18 LYS 85 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2jmzA18 LYS 85 HE2 0.01 -0.02 0.09 -0.04 2.99 3.03 2jmzA18 LYS 85 HE3 0.03 -0.07 0.17 -0.04 2.99 3.09 2jmzA18 LEU 86 H 0.12 0.61 0.46 -0.55 8.37 9.02 2jmzA18 LEU 86 HA -0.02 0.07 0.71 -0.75 4.35 4.35 2jmzA18 LEU 86 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 2jmzA18 LEU 86 HB3 -0.14 0.01 -0.06 -0.04 1.64 1.41 2jmzA18 LEU 86 HG 0.05 0.07 -0.11 -0.04 1.64 1.61 2jmzA18 LEU 86 HD13 -0.36 -0.00 -0.22 -0.04 0.93 0.30 2jmzA18 LEU 86 HD23 -0.46 -0.02 -0.33 -0.04 0.89 0.04 2jmzA18 ILE 87 H -0.04 0.79 0.32 -0.55 8.25 8.77 2jmzA18 ILE 87 HA 0.00 0.18 0.72 -0.75 4.18 4.33 2jmzA18 ILE 87 HB -0.02 0.11 0.01 -0.04 1.89 1.94 2jmzA18 ILE 87 HG12 0.06 -0.05 -0.14 -0.04 1.49 1.33 2jmzA18 ILE 87 HG13 0.08 -0.08 -0.10 -0.04 1.21 1.07 2jmzA18 ILE 87 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2jmzA18 ILE 87 HD13 0.03 0.05 -0.07 -0.04 0.88 0.85 2jmzA18 LYS 88 H -0.01 0.73 0.10 -0.55 8.42 8.68 2jmzA18 LYS 88 HA -0.05 0.35 0.91 -0.75 4.32 4.77 2jmzA18 LYS 88 HB2 -0.01 -0.07 -0.15 -0.04 1.87 1.60 2jmzA18 LYS 88 HB3 -0.00 -0.11 -0.07 -0.04 1.79 1.56 2jmzA18 LYS 88 HG2 -0.00 0.05 -0.19 -0.04 1.46 1.28 2jmzA18 LYS 88 HG3 -0.02 0.13 0.08 -0.04 1.46 1.61 2jmzA18 LYS 88 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2jmzA18 LYS 88 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.50 2jmzA18 LYS 88 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 2jmzA18 LYS 88 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 2jmzA18 ILE 89 H -0.09 0.14 -0.08 -0.55 8.25 7.67 2jmzA18 ILE 89 HA -0.03 0.17 0.89 -0.75 4.18 4.45 2jmzA18 ILE 89 HB -0.19 -0.13 0.09 -0.04 1.89 1.62 2jmzA18 ILE 89 HG12 -0.05 0.18 0.13 -0.04 1.49 1.71 2jmzA18 ILE 89 HG13 -0.06 -0.13 0.03 -0.04 1.21 1.02 2jmzA18 ILE 89 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.69 2jmzA18 ILE 89 HD13 -0.09 0.03 0.02 -0.04 0.88 0.81 2jmzA18 THR 90 H 0.00 0.62 0.39 -0.55 8.28 8.75 2jmzA18 THR 90 HA 0.09 0.20 0.61 -0.75 4.39 4.53 2jmzA18 THR 90 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 2jmzA18 THR 90 HG23 0.03 0.01 -0.02 -0.04 1.22 1.21 2jmzA18 THR 91 H 0.07 0.42 0.17 -0.55 8.28 8.38 2jmzA18 THR 91 HA -0.00 0.27 0.73 -0.75 4.39 4.64 2jmzA18 THR 91 HB -0.02 -0.14 0.08 -0.04 4.32 4.20 2jmzA18 THR 91 HG23 0.21 0.02 -0.39 -0.04 1.22 1.01 2jmzA18 LYS 92 H -0.05 0.28 0.25 -0.55 8.42 8.35 2jmzA18 LYS 92 HA -0.02 0.11 0.23 -0.75 4.32 3.88 2jmzA18 LYS 92 HB2 -0.05 -0.01 0.16 -0.04 1.87 1.93 2jmzA18 LYS 92 HB3 -0.03 -0.03 0.20 -0.04 1.79 1.89 2jmzA18 LYS 92 HG2 -0.01 0.03 0.12 -0.04 1.46 1.55 2jmzA18 LYS 92 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 2jmzA18 LYS 92 HD2 -0.01 0.03 -0.24 -0.04 1.69 1.42 2jmzA18 LYS 92 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2jmzA18 LYS 92 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 2jmzA18 LYS 92 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2jmzA18 ASN 93 H -0.04 0.02 -0.25 -0.55 8.53 7.71 2jmzA18 ASN 93 HA -0.03 0.14 0.42 -0.75 4.76 4.54 2jmzA18 ASN 93 HB2 -0.07 -0.04 0.05 -0.04 2.88 2.77 2jmzA18 ASN 93 HB3 -0.08 -0.00 -0.05 -0.04 2.79 2.62 2jmzA18 ASN 93 HD21 -0.05 -0.05 0.00 -0.04 7.03 6.89 2jmzA18 ASN 93 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.68 2jmzA18 ARG 94 H -0.01 0.47 -0.58 -0.55 8.46 7.79 2jmzA18 ARG 94 HA 0.01 0.08 0.29 -0.75 4.34 3.97 2jmzA18 ARG 94 HB2 0.01 0.09 0.20 -0.04 1.90 2.16 2jmzA18 ARG 94 HB3 0.01 -0.06 0.16 -0.04 1.80 1.87 2jmzA18 ARG 94 HG2 -0.00 0.03 -0.40 -0.04 1.67 1.25 2jmzA18 ARG 94 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 2jmzA18 ARG 94 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 2jmzA18 ARG 94 HD3 0.00 0.13 -0.01 -0.04 3.22 3.30 2jmzA18 ARG 95 H -0.01 -0.09 -0.41 -0.55 8.46 7.39 2jmzA18 ARG 95 HA 0.04 0.12 0.60 -0.75 4.34 4.34 2jmzA18 ARG 95 HB2 -0.17 -0.03 -0.07 -0.04 1.90 1.59 2jmzA18 ARG 95 HB3 -0.19 -0.00 -0.25 -0.04 1.80 1.31 2jmzA18 ARG 95 HG2 0.01 -0.01 0.11 -0.04 1.67 1.74 2jmzA18 ARG 95 HG3 -0.15 -0.09 0.08 -0.04 1.67 1.47 2jmzA18 ARG 95 HD2 -2.05 -0.05 -0.25 -0.04 3.22 0.83 2jmzA18 ARG 95 HD3 -0.60 -0.10 -0.26 -0.04 3.22 2.22 2jmzA18 GLU 96 H 0.30 0.29 0.19 -0.55 8.60 8.83 2jmzA18 GLU 96 HA 0.15 0.27 0.57 -0.75 4.29 4.52 2jmzA18 GLU 96 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 2jmzA18 GLU 96 HB3 0.06 0.09 0.07 -0.04 1.99 2.16 2jmzA18 GLU 96 HG2 0.05 0.08 -0.23 -0.04 2.34 2.19 2jmzA18 GLU 96 HG3 0.08 -0.08 -0.17 -0.04 2.34 2.13 2jmzA18 ILE 97 H -0.06 0.51 0.32 -0.55 8.25 8.47 2jmzA18 ILE 97 HA -0.04 -0.00 0.78 -0.75 4.18 4.16 2jmzA18 ILE 97 HB -0.22 -0.05 0.06 -0.04 1.89 1.64 2jmzA18 ILE 97 HG12 -0.27 0.03 0.05 -0.04 1.49 1.27 2jmzA18 ILE 97 HG13 -0.23 0.03 -0.20 -0.04 1.21 0.77 2jmzA18 ILE 97 HG23 -0.47 0.01 -0.15 -0.04 0.93 0.28 2jmzA18 ILE 97 HD13 -0.66 0.02 -0.08 -0.04 0.88 0.12 2jmzA18 THR 98 H -0.15 0.15 0.08 -0.55 8.28 7.81 2jmzA18 THR 98 HA -0.14 0.38 0.85 -0.75 4.39 4.72 2jmzA18 THR 98 HB -0.23 -0.17 0.18 -0.04 4.32 4.06 2jmzA18 THR 98 HG23 -0.33 0.00 -0.04 -0.04 1.22 0.81 2jmzA18 LEU 99 H -0.16 0.51 0.25 -0.55 8.37 8.43 2jmzA18 LEU 99 HA -0.30 0.19 0.78 -0.75 4.35 4.26 2jmzA18 LEU 99 HB2 -0.43 -0.04 0.17 -0.04 1.64 1.30 2jmzA18 LEU 99 HB3 -0.36 0.09 0.10 -0.04 1.64 1.43 2jmzA18 LEU 99 HG -0.20 -0.16 -0.17 -0.04 1.64 1.06 2jmzA18 LEU 99 HD13 -0.11 0.07 -0.06 -0.04 0.93 0.79 2jmzA18 LEU 99 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2jmzA18 THR 100 H -0.22 0.14 0.17 -0.55 8.28 7.81 2jmzA18 THR 100 HA -0.09 0.15 0.46 -0.75 4.39 4.15 2jmzA18 THR 100 HB -0.07 -0.12 0.08 -0.04 4.32 4.17 2jmzA18 THR 100 HG23 -0.06 0.04 0.00 -0.04 1.22 1.16 2jmzA18 HIS 101 H -0.16 0.19 0.19 -0.55 8.41 8.08 2jmzA18 HIS 101 HA 0.00 0.15 0.58 -0.75 4.63 4.61 2jmzA18 HIS 101 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 2jmzA18 HIS 101 HB3 0.01 0.08 0.11 -0.04 3.20 3.36 2jmzA18 HIS 101 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.83 2jmzA18 HIS 101 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2jmzA18 ASP 102 H 0.14 0.05 -0.22 -0.55 8.40 7.82 2jmzA18 ASP 102 HA 0.10 0.12 0.43 -0.75 4.63 4.53 2jmzA18 ASP 102 HB2 -0.10 0.06 0.10 -0.04 2.71 2.72 2jmzA18 ASP 102 HB3 0.13 0.02 -0.01 -0.04 2.70 2.80 2jmzA18 HIS 103 H 0.15 0.28 -0.50 -0.55 8.41 7.79 2jmzA18 HIS 103 HA 0.06 0.19 0.80 -0.75 4.63 4.93 2jmzA18 HIS 103 HB2 -0.02 -0.09 -0.00 -0.04 3.26 3.11 2jmzA18 HIS 103 HB3 -0.04 0.02 0.01 -0.04 3.20 3.15 2jmzA18 HIS 103 HD2 -0.05 0.03 -0.09 -0.04 6.97 6.81 2jmzA18 HIS 103 HE1 -0.01 -0.01 -0.16 -0.04 7.75 7.53 2jmzA18 PRO 104 HA -0.11 0.15 0.45 -0.51 4.44 4.42 2jmzA18 PRO 104 HB2 -0.24 0.01 0.05 -0.04 2.28 2.07 2jmzA18 PRO 104 HB3 -0.11 0.07 0.09 -0.04 2.02 2.03 2jmzA18 PRO 104 HG2 -0.35 -0.04 0.15 -0.04 2.03 1.75 2jmzA18 PRO 104 HG3 -0.18 0.19 0.13 -0.04 2.03 2.13 2jmzA18 PRO 104 HD2 -0.81 -0.02 0.25 -0.04 3.68 3.07 2jmzA18 PRO 104 HD3 -0.08 0.22 0.18 -0.04 3.65 3.93 2jmzA18 VAL 105 H -0.15 0.73 0.51 -0.55 8.24 8.78 2jmzA18 VAL 105 HA -0.33 0.07 0.77 -0.75 4.13 3.88 2jmzA18 VAL 105 HB -0.03 0.06 0.24 -0.04 2.12 2.34 2jmzA18 VAL 105 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 2jmzA18 VAL 105 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2jmzA18 TYR 106 H 0.05 0.27 0.26 -0.55 8.29 8.32 2jmzA18 TYR 106 HA 0.07 0.31 1.06 -0.75 4.56 5.24 2jmzA18 TYR 106 HB2 0.07 0.05 0.06 -0.04 3.06 3.19 2jmzA18 TYR 106 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 2jmzA18 TYR 106 HD2 0.03 0.07 -0.32 -0.04 7.15 6.89 2jmzA18 TYR 106 HE2 0.14 0.08 -0.31 -0.04 6.85 6.71 2jmzA18 ILE 107 H 0.30 0.62 0.41 -0.55 8.25 9.04 2jmzA18 ILE 107 HA 0.20 0.08 0.88 -0.75 4.18 4.59 2jmzA18 ILE 107 HB 0.11 0.01 0.14 -0.04 1.89 2.10 2jmzA18 ILE 107 HG12 0.12 -0.01 -0.19 -0.04 1.49 1.37 2jmzA18 ILE 107 HG13 0.16 -0.04 -0.13 -0.04 1.21 1.16 2jmzA18 ILE 107 HG23 0.09 0.01 -0.22 -0.04 0.93 0.77 2jmzA18 ILE 107 HD13 0.09 0.02 -0.19 -0.04 0.88 0.77 2jmzA18 SER 108 H 0.07 0.23 0.18 -0.55 8.46 8.40 2jmzA18 SER 108 HA 0.25 0.34 0.83 -0.75 4.49 5.16 2jmzA18 SER 108 HB2 -0.09 0.00 -0.04 -0.04 3.95 3.78 2jmzA18 SER 108 HB3 -0.32 0.01 -0.06 -0.04 3.93 3.53 2jmzA18 LYS 109 H 0.13 0.73 0.13 -0.55 8.42 8.86 2jmzA18 LYS 109 HA 0.06 0.16 0.76 -0.75 4.32 4.54 2jmzA18 LYS 109 HB2 0.09 0.04 -0.13 -0.04 1.87 1.84 2jmzA18 LYS 109 HB3 0.07 -0.02 0.11 -0.04 1.79 1.91 2jmzA18 LYS 109 HG2 0.07 0.09 0.05 -0.04 1.46 1.63 2jmzA18 LYS 109 HG3 0.09 0.01 -0.12 -0.04 1.46 1.40 2jmzA18 LYS 109 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2jmzA18 LYS 109 HD3 0.06 0.01 -0.02 -0.04 1.68 1.70 2jmzA18 LYS 109 HE2 0.10 0.01 -0.05 -0.04 2.99 3.01 2jmzA18 LYS 109 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.97 2jmzA18 THR 110 H 0.02 0.24 -0.09 -0.55 8.28 7.90 2jmzA18 THR 110 HA -0.00 0.05 0.29 -0.75 4.39 3.97 2jmzA18 THR 110 HB 0.02 0.14 -0.20 -0.04 4.32 4.23 2jmzA18 THR 110 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2jmzA18 GLY 111 H 0.04 -0.03 -0.63 -0.55 8.43 7.26 2jmzA18 GLY 111 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 2jmzA18 GLY 111 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 2jmzA18 GLU 112 H 0.06 0.40 0.04 -0.55 8.60 8.56 2jmzA18 GLU 112 HA 0.03 0.18 0.55 -0.75 4.29 4.29 2jmzA18 GLU 112 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 2jmzA18 GLU 112 HB3 0.04 0.20 0.16 -0.04 1.99 2.34 2jmzA18 GLU 112 HG2 0.04 -0.04 -0.24 -0.04 2.34 2.06 2jmzA18 GLU 112 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2jmzA18 VAL 113 H -0.01 0.22 0.15 -0.55 8.24 8.04 2jmzA18 VAL 113 HA 0.12 0.26 0.89 -0.75 4.13 4.65 2jmzA18 VAL 113 HB -0.19 0.01 0.11 -0.04 2.12 2.01 2jmzA18 VAL 113 HG13 -0.52 0.00 -0.10 -0.04 0.97 0.32 2jmzA18 VAL 113 HG23 -0.29 0.01 -0.11 -0.04 0.95 0.53 2jmzA18 LEU 114 H 0.18 0.55 0.28 -0.55 8.37 8.83 2jmzA18 LEU 114 HA 0.10 0.17 0.88 -0.75 4.35 4.75 2jmzA18 LEU 114 HB2 0.11 -0.06 -0.28 -0.04 1.64 1.37 2jmzA18 LEU 114 HB3 0.13 -0.01 -0.13 -0.04 1.64 1.59 2jmzA18 LEU 114 HG 0.11 0.05 0.01 -0.04 1.64 1.77 2jmzA18 LEU 114 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.92 2jmzA18 LEU 114 HD23 0.20 -0.03 0.01 -0.04 0.89 1.03 2jmzA18 GLU 115 H 0.09 0.17 0.17 -0.55 8.60 8.48 2jmzA18 GLU 115 HA 0.04 0.30 0.94 -0.75 4.29 4.81 2jmzA18 GLU 115 HB2 -0.19 0.03 0.08 -0.04 2.09 1.97 2jmzA18 GLU 115 HB3 0.10 -0.01 0.09 -0.04 1.99 2.14 2jmzA18 GLU 115 HG2 -0.40 0.09 0.08 -0.04 2.34 2.07 2jmzA18 GLU 115 HG3 -0.25 -0.07 0.13 -0.04 2.34 2.11 2jmzA18 ILE 116 H -0.03 0.74 0.39 -0.55 8.25 8.80 2jmzA18 ILE 116 HA 0.06 0.09 0.36 -0.75 4.18 3.93 2jmzA18 ILE 116 HB 0.05 -0.13 0.13 -0.04 1.89 1.91 2jmzA18 ILE 116 HG12 0.06 0.02 -0.24 -0.04 1.49 1.28 2jmzA18 ILE 116 HG13 0.03 0.07 -0.48 -0.04 1.21 0.79 2jmzA18 ILE 116 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 2jmzA18 ILE 116 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 2jmzA18 ASN 117 H 0.03 0.14 0.11 -0.55 8.53 8.26 2jmzA18 ASN 117 HA 0.02 0.24 0.45 -0.75 4.76 4.72 2jmzA18 ASN 117 HB2 0.02 -0.02 0.12 -0.04 2.88 2.97 2jmzA18 ASN 117 HB3 0.03 0.03 0.02 -0.04 2.79 2.83 2jmzA18 ASN 117 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 2jmzA18 ASN 117 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2jmzA18 ALA 118 H 0.02 0.68 0.32 -0.55 8.40 8.87 2jmzA18 ALA 118 HA -0.01 0.05 0.34 -0.75 4.34 3.96 2jmzA18 ALA 118 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jmzA18 GLU 119 H 0.03 0.36 -0.13 -0.55 8.60 8.32 2jmzA18 GLU 119 HA 0.01 0.07 0.31 -0.75 4.29 3.93 2jmzA18 GLU 119 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.07 2jmzA18 GLU 119 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 2jmzA18 GLU 119 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 2jmzA18 GLU 119 HG3 -0.03 0.04 -0.25 -0.04 2.34 2.06 2jmzA18 MET 120 H 0.01 0.40 -0.35 -0.55 8.47 7.98 2jmzA18 MET 120 HA -0.00 0.07 0.54 -0.75 4.52 4.37 2jmzA18 MET 120 HB2 0.02 0.16 0.05 -0.04 2.15 2.34 2jmzA18 MET 120 HB3 0.02 -0.02 0.00 -0.04 2.03 1.99 2jmzA18 MET 120 HG2 0.00 -0.07 -0.03 -0.04 2.63 2.49 2jmzA18 MET 120 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 2jmzA18 MET 120 HE3 -0.02 0.02 -0.15 -0.04 2.10 1.90 2jmzA18 VAL 121 H 0.01 0.22 -0.31 -0.55 8.24 7.60 2jmzA18 VAL 121 HA 0.01 0.02 0.55 -0.75 4.13 3.96 2jmzA18 VAL 121 HB -0.01 0.07 0.19 -0.04 2.12 2.33 2jmzA18 VAL 121 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2jmzA18 VAL 121 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 2jmzA18 LYS 122 H 0.00 0.45 -0.02 -0.55 8.42 8.30 2jmzA18 LYS 122 HA -0.01 0.19 0.68 -0.75 4.32 4.43 2jmzA18 LYS 122 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.76 2jmzA18 LYS 122 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 2jmzA18 LYS 122 HG2 -0.00 0.14 -0.07 -0.04 1.46 1.49 2jmzA18 LYS 122 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2jmzA18 LYS 122 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 2jmzA18 LYS 122 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.65 2jmzA18 LYS 122 HE2 -0.01 0.29 0.08 -0.04 2.99 3.30 2jmzA18 LYS 122 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2jmzA18 VAL 123 H -0.02 0.20 0.01 -0.55 8.24 7.87 2jmzA18 VAL 123 HA -0.06 -0.04 0.43 -0.75 4.13 3.70 2jmzA18 VAL 123 HB -0.03 0.03 -0.24 -0.04 2.12 1.84 2jmzA18 VAL 123 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2jmzA18 VAL 123 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 2jmzA18 GLY 124 H -0.01 0.12 -1.11 -0.55 8.43 6.88 2jmzA18 GLY 124 HA2 0.01 0.13 0.73 -0.51 4.01 4.37 2jmzA18 GLY 124 HA3 0.01 -0.01 0.28 -0.51 4.01 3.78 2jmzA18 ASP 125 H -0.02 0.47 0.03 -0.55 8.40 8.33 2jmzA18 ASP 125 HA 0.07 0.14 0.83 -0.75 4.63 4.92 2jmzA18 ASP 125 HB2 0.02 -0.04 0.04 -0.04 2.71 2.70 2jmzA18 ASP 125 HB3 0.05 0.14 0.02 -0.04 2.70 2.87 2jmzA18 TYR 126 H 0.16 0.16 0.22 -0.55 8.29 8.28 2jmzA18 TYR 126 HA -0.02 0.21 0.95 -0.75 4.56 4.95 2jmzA18 TYR 126 HB2 -0.07 -0.04 0.10 -0.04 3.06 3.01 2jmzA18 TYR 126 HB3 -0.11 0.00 -0.03 -0.04 2.98 2.80 2jmzA18 TYR 126 HD2 -0.06 -0.02 -0.21 -0.04 7.15 6.82 2jmzA18 TYR 126 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.63 2jmzA18 ILE 127 H 0.03 0.71 0.34 -0.55 8.25 8.78 2jmzA18 ILE 127 HA 0.10 0.19 1.00 -0.75 4.18 4.72 2jmzA18 ILE 127 HB 0.07 0.01 -0.18 -0.04 1.89 1.75 2jmzA18 ILE 127 HG12 0.27 0.10 -0.15 -0.04 1.49 1.67 2jmzA18 ILE 127 HG13 0.14 0.13 0.14 -0.04 1.21 1.58 2jmzA18 ILE 127 HG23 0.14 0.02 -0.15 -0.04 0.93 0.90 2jmzA18 ILE 127 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 2jmzA18 TYR 128 H 0.23 0.40 0.21 -0.55 8.29 8.57 2jmzA18 TYR 128 HA 0.02 0.15 0.76 -0.75 4.56 4.74 2jmzA18 TYR 128 HB2 0.10 0.02 -0.06 -0.04 3.06 3.08 2jmzA18 TYR 128 HB3 -0.01 0.03 -0.07 -0.04 2.98 2.89 2jmzA18 TYR 128 HD2 0.02 0.09 -0.23 -0.04 7.15 6.99 2jmzA18 TYR 128 HE2 -0.00 0.06 -0.19 -0.04 6.85 6.68 2jmzA18 ILE 129 H 0.05 0.49 0.32 -0.55 8.25 8.56 2jmzA18 ILE 129 HA -0.08 0.06 0.88 -0.75 4.18 4.29 2jmzA18 ILE 129 HB -0.31 0.17 0.02 -0.04 1.89 1.73 2jmzA18 ILE 129 HG12 -0.19 -0.08 -0.19 -0.04 1.49 0.99 2jmzA18 ILE 129 HG13 -0.06 -0.05 -0.27 -0.04 1.21 0.79 2jmzA18 ILE 129 HG23 -0.22 -0.04 -0.30 -0.04 0.93 0.33 2jmzA18 ILE 129 HD13 -0.09 0.03 -0.37 -0.04 0.88 0.41 2jmzA18 PRO 130 HA -0.13 0.16 0.61 -0.51 4.44 4.56 2jmzA18 PRO 130 HB2 -0.14 0.10 -0.12 -0.04 2.28 2.09 2jmzA18 PRO 130 HB3 -0.18 -0.02 -0.03 -0.04 2.02 1.74 2jmzA18 PRO 130 HG2 -0.24 0.06 -0.03 -0.04 2.03 1.77 2jmzA18 PRO 130 HG3 -0.23 0.00 -0.19 -0.04 2.03 1.57 2jmzA18 PRO 130 HD2 -0.29 0.16 0.28 -0.04 3.68 3.79 2jmzA18 PRO 130 HD3 -0.20 -0.11 0.22 -0.04 3.65 3.53 2jmzA18 LYS 131 H -0.07 0.89 0.21 -0.55 8.42 8.89 2jmzA18 LYS 131 HA -0.08 0.17 0.53 -0.75 4.32 4.19 2jmzA18 LYS 131 HB2 -0.04 0.03 -0.31 -0.04 1.87 1.50 2jmzA18 LYS 131 HB3 -0.03 -0.07 -0.17 -0.04 1.79 1.48 2jmzA18 LYS 131 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 2jmzA18 LYS 131 HG3 -0.05 -0.02 0.10 -0.04 1.46 1.45 2jmzA18 LYS 131 HD2 -0.06 0.08 -0.15 -0.04 1.69 1.52 2jmzA18 LYS 131 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 2jmzA18 LYS 131 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2jmzA18 LYS 131 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.92 2jmzA18 ASN 132 H -0.04 0.14 0.06 -0.55 8.53 8.14 2jmzA18 ASN 132 HA -0.03 0.08 0.24 -0.75 4.76 4.29 2jmzA18 ASN 132 HB2 -0.02 -0.14 0.15 -0.04 2.88 2.83 2jmzA18 ASN 132 HB3 -0.02 0.06 0.05 -0.04 2.79 2.85 2jmzA18 ASN 132 HD21 -0.03 -0.06 0.06 -0.04 7.03 6.97 2jmzA18 ASN 132 HD22 -0.02 0.04 0.05 -0.04 7.74 7.76 2jmzA18 ASN 133 H -0.02 0.01 0.05 -0.55 8.53 8.02 2jmzA18 ASN 133 HA -0.01 0.18 0.83 -0.75 4.76 5.01 2jmzA18 ASN 133 HB2 -0.00 0.01 0.19 -0.04 2.88 3.03 2jmzA18 ASN 133 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.74 2jmzA18 ASN 133 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 2jmzA18 ASN 133 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2jmzA18 THR 134 H -0.02 0.11 -0.24 -0.55 8.28 7.58 2jmzA18 THR 134 HA -0.00 0.23 0.81 -0.75 4.39 4.66 2jmzA18 THR 134 HB -0.00 0.06 0.17 -0.04 4.32 4.50 2jmzA18 THR 134 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.01 2jmzA18 ILE 135 H -0.00 0.14 0.21 -0.55 8.25 8.05 2jmzA18 ILE 135 HA -0.05 0.15 0.93 -0.75 4.18 4.46 2jmzA18 ILE 135 HB -0.06 0.28 0.12 -0.04 1.89 2.18 2jmzA18 ILE 135 HG12 -0.10 -0.10 -0.07 -0.04 1.49 1.18 2jmzA18 ILE 135 HG13 0.14 0.15 0.09 -0.04 1.21 1.55 2jmzA18 ILE 135 HG23 0.07 -0.04 -0.09 -0.04 0.93 0.82 2jmzA18 ILE 135 HD13 -0.31 -0.02 -0.24 -0.04 0.88 0.27 2jmzA18 ASN 136 H 0.03 0.85 0.33 -0.55 8.53 9.19 2jmzA18 ASN 136 HA 0.01 0.06 0.36 -0.75 4.76 4.45 2jmzA18 ASN 136 HB2 -0.03 0.04 -0.14 -0.04 2.88 2.71 2jmzA18 ASN 136 HB3 -0.02 0.05 0.13 -0.04 2.79 2.91 2jmzA18 ASN 136 HD21 -0.02 0.00 -0.72 -0.04 7.03 6.25 2jmzA18 ASN 136 HD22 -0.02 -0.07 -0.07 -0.04 7.74 7.54 2jmzA18 LEU 137 H -0.05 0.17 0.16 -0.55 8.37 8.11 2jmzA18 LEU 137 HA -0.08 0.31 0.94 -0.75 4.35 4.77 2jmzA18 LEU 137 HB2 -0.19 -0.02 0.00 -0.04 1.64 1.39 2jmzA18 LEU 137 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.48 2jmzA18 LEU 137 HG -0.03 -0.00 -0.20 -0.04 1.64 1.36 2jmzA18 LEU 137 HD13 -1.00 0.02 -0.25 -0.04 0.93 -0.33 2jmzA18 LEU 137 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.43 2jmzA18 ASP 138 H 0.08 0.59 0.35 -0.55 8.40 8.86 2jmzA18 ASP 138 HA 0.15 0.11 0.31 -0.75 4.63 4.44 2jmzA18 ASP 138 HB2 -0.05 -0.17 0.26 -0.04 2.71 2.71 2jmzA18 ASP 138 HB3 -0.01 0.14 0.20 -0.04 2.70 2.99 2jmzA18 GLU 139 H -0.17 0.09 0.25 -0.55 8.60 8.23 2jmzA18 GLU 139 HA -0.92 0.23 0.82 -0.75 4.29 3.67 2jmzA18 GLU 139 HB2 -0.38 0.02 0.13 -0.04 2.09 1.82 2jmzA18 GLU 139 HB3 -0.20 -0.04 0.12 -0.04 1.99 1.82 2jmzA18 GLU 139 HG2 -0.85 0.07 0.05 -0.04 2.34 1.57 2jmzA18 GLU 139 HG3 -0.16 0.04 0.04 -0.04 2.34 2.21 2jmzA18 VAL 140 H -0.24 0.33 0.22 -0.55 8.24 8.01 2jmzA18 VAL 140 HA -0.04 0.25 0.40 -0.75 4.13 3.99 2jmzA18 VAL 140 HB -0.08 0.07 -0.10 -0.04 2.12 1.96 2jmzA18 VAL 140 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.74 2jmzA18 VAL 140 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2jmzA18 ILE 141 H -0.09 0.03 -0.19 -0.55 8.25 7.45 2jmzA18 ILE 141 HA -0.04 0.01 0.35 -0.75 4.18 3.74 2jmzA18 ILE 141 HB -0.02 0.03 -0.12 -0.04 1.89 1.74 2jmzA18 ILE 141 HG12 -0.02 -0.06 -0.68 -0.04 1.49 0.69 2jmzA18 ILE 141 HG13 -0.01 0.09 -0.27 -0.04 1.21 0.98 2jmzA18 ILE 141 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 2jmzA18 ILE 141 HD13 -0.00 0.00 -0.27 -0.04 0.88 0.56 2jmzA18 LYS 142 H -0.02 0.74 0.59 -0.55 8.42 9.18 2jmzA18 LYS 142 HA -0.01 0.04 0.63 -0.75 4.32 4.22 2jmzA18 LYS 142 HB2 -0.00 0.01 -0.10 -0.04 1.87 1.74 2jmzA18 LYS 142 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 2jmzA18 LYS 142 HG2 -0.00 0.01 -0.30 -0.04 1.46 1.14 2jmzA18 LYS 142 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2jmzA18 LYS 142 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 2jmzA18 LYS 142 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 2jmzA18 LYS 142 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2jmzA18 LYS 142 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2jmzA18 VAL 143 H -0.01 0.21 0.17 -0.55 8.24 8.06 2jmzA18 VAL 143 HA -0.01 0.33 1.04 -0.75 4.13 4.73 2jmzA18 VAL 143 HB -0.02 0.08 0.06 -0.04 2.12 2.21 2jmzA18 VAL 143 HG13 -0.01 -0.03 0.10 -0.04 0.97 0.98 2jmzA18 VAL 143 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2jmzA18 GLU 144 H -0.00 0.61 0.18 -0.55 8.60 8.84 2jmzA18 GLU 144 HA 0.01 0.12 0.53 -0.75 4.29 4.20 2jmzA18 GLU 144 HB2 0.01 -0.07 0.23 -0.04 2.09 2.22 2jmzA18 GLU 144 HB3 0.01 0.07 -0.01 -0.04 1.99 2.01 2jmzA18 GLU 144 HG2 0.00 0.04 -0.10 -0.04 2.34 2.25 2jmzA18 GLU 144 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2jmzA18 THR 145 H 0.02 0.29 0.22 -0.55 8.28 8.26 2jmzA18 THR 145 HA 0.02 0.12 0.88 -0.75 4.39 4.66 2jmzA18 THR 145 HB 0.05 0.01 -0.13 -0.04 4.32 4.21 2jmzA18 THR 145 HG23 0.05 0.01 -0.32 -0.04 1.22 0.91 2jmzA18 VAL 146 H 0.04 0.65 0.25 -0.55 8.24 8.63 2jmzA18 VAL 146 HA 0.06 0.16 0.76 -0.75 4.13 4.36 2jmzA18 VAL 146 HB 0.17 0.01 -0.07 -0.04 2.12 2.20 2jmzA18 VAL 146 HG13 0.05 0.02 -0.08 -0.04 0.97 0.91 2jmzA18 VAL 146 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.91 2jmzA18 ASP 147 H 0.07 0.22 0.00 -0.55 8.40 8.14 2jmzA18 ASP 147 HA 0.11 0.19 0.68 -0.75 4.63 4.85 2jmzA18 ASP 147 HB2 0.03 0.01 0.00 -0.04 2.71 2.71 2jmzA18 ASP 147 HB3 0.02 0.01 0.15 -0.04 2.70 2.85 2jmzA18 TYR 148 H 0.30 0.68 0.17 -0.55 8.29 8.89 2jmzA18 TYR 148 HA 0.06 0.14 0.63 -0.75 4.56 4.63 2jmzA18 TYR 148 HB2 0.07 0.01 -0.03 -0.04 3.06 3.07 2jmzA18 TYR 148 HB3 0.19 0.00 -0.03 -0.04 2.98 3.10 2jmzA18 TYR 148 HD2 0.06 0.03 -0.15 -0.04 7.15 7.04 2jmzA18 TYR 148 HE2 0.05 0.04 -0.01 -0.04 6.85 6.89 2jmzA18 ASN 149 H -0.62 0.16 0.01 -0.55 8.53 7.53 2jmzA18 ASN 149 HA -0.04 0.26 0.86 -0.75 4.76 5.08 2jmzA18 ASN 149 HB2 -0.17 -0.01 0.12 -0.04 2.88 2.78 2jmzA18 ASN 149 HB3 -0.13 0.05 0.17 -0.04 2.79 2.85 2jmzA18 ASN 149 HD21 -0.08 -0.03 -0.08 -0.04 7.03 6.80 2jmzA18 ASN 149 HD22 -0.10 0.04 0.02 -0.04 7.74 7.67 2jmzA18 GLY 150 H 0.16 0.15 -0.06 -0.55 8.43 8.13 2jmzA18 GLY 150 HA2 -0.14 0.21 0.81 -0.51 4.01 4.39 2jmzA18 GLY 150 HA3 0.05 -0.05 0.31 -0.51 4.01 3.81 2jmzA18 HIS 151 H 0.14 0.10 0.21 -0.55 8.41 8.33 2jmzA18 HIS 151 HA 0.09 0.20 1.06 -0.75 4.63 5.23 2jmzA18 HIS 151 HB2 0.11 -0.09 0.13 -0.04 3.26 3.37 2jmzA18 HIS 151 HB3 0.05 0.11 0.05 -0.04 3.20 3.37 2jmzA18 HIS 151 HD2 0.00 -0.04 0.01 -0.04 6.97 6.91 2jmzA18 HIS 151 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 2jmzA18 ILE 152 H 0.20 0.79 0.33 -0.55 8.25 9.03 2jmzA18 ILE 152 HA 0.11 0.10 0.77 -0.75 4.18 4.40 2jmzA18 ILE 152 HB -0.04 0.03 -0.02 -0.04 1.89 1.82 2jmzA18 ILE 152 HG12 0.15 0.06 -0.31 -0.04 1.49 1.35 2jmzA18 ILE 152 HG13 0.10 -0.06 -0.24 -0.04 1.21 0.97 2jmzA18 ILE 152 HG23 -0.10 -0.02 -0.32 -0.04 0.93 0.44 2jmzA18 ILE 152 HD13 0.08 -0.00 -0.22 -0.04 0.88 0.70 2jmzA18 TYR 153 H 0.01 0.40 0.23 -0.55 8.29 8.38 2jmzA18 TYR 153 HA 0.28 0.09 0.30 -0.75 4.56 4.48 2jmzA18 TYR 153 HB2 0.34 0.06 -0.25 -0.04 3.06 3.17 2jmzA18 TYR 153 HB3 0.15 0.02 -0.35 -0.04 2.98 2.76 2jmzA18 TYR 153 HD2 0.24 0.02 -0.16 -0.04 7.15 7.22 2jmzA18 TYR 153 HE2 0.21 0.03 -0.22 -0.04 6.85 6.82 2jmzA18 ASP 154 H 0.48 0.28 0.15 -0.55 8.40 8.75 2jmzA18 ASP 154 HA -0.10 0.09 0.78 -0.75 4.63 4.65 2jmzA18 ASP 154 HB2 0.01 0.11 0.13 -0.04 2.71 2.92 2jmzA18 ASP 154 HB3 -0.09 -0.00 0.01 -0.04 2.70 2.58 2jmzA18 LEU 155 H 0.03 0.17 0.13 -0.55 8.37 8.16 2jmzA18 LEU 155 HA 0.44 0.18 0.69 -0.75 4.35 4.91 2jmzA18 LEU 155 HB2 0.23 0.04 0.03 -0.04 1.64 1.89 2jmzA18 LEU 155 HB3 -0.37 0.04 0.06 -0.04 1.64 1.33 2jmzA18 LEU 155 HG 0.05 -0.12 0.01 -0.04 1.64 1.54 2jmzA18 LEU 155 HD13 0.42 0.03 0.05 -0.04 0.93 1.39 2jmzA18 LEU 155 HD23 0.20 0.03 -0.01 -0.04 0.89 1.06 2jmzA18 THR 156 H 0.20 0.34 0.17 -0.55 8.28 8.44 2jmzA18 THR 156 HA 0.09 0.06 0.39 -0.75 4.39 4.18 2jmzA18 THR 156 HB 0.13 -0.20 0.24 -0.04 4.32 4.45 2jmzA18 THR 156 HG23 0.21 0.01 0.03 -0.04 1.22 1.43 2jmzA18 VAL 157 H -0.16 0.26 -0.28 -0.55 8.24 7.50 2jmzA18 VAL 157 HA 0.01 -0.03 0.53 -0.75 4.13 3.89 2jmzA18 VAL 157 HB -0.15 0.05 0.01 -0.04 2.12 1.99 2jmzA18 VAL 157 HG13 0.05 -0.01 0.02 -0.04 0.97 0.99 2jmzA18 VAL 157 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 2jmzA18 GLU 158 H 0.03 0.17 0.34 -0.55 8.60 8.59 2jmzA18 GLU 158 HA 0.17 0.18 0.66 -0.75 4.29 4.56 2jmzA18 GLU 158 HB2 0.07 0.07 0.10 -0.04 2.09 2.29 2jmzA18 GLU 158 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 2jmzA18 GLU 158 HG2 0.02 -0.03 0.15 -0.04 2.34 2.44 2jmzA18 GLU 158 HG3 0.03 0.00 -0.12 -0.04 2.34 2.21 2jmzA18 ASP 159 H 0.03 -0.05 -0.11 -0.55 8.40 7.72 2jmzA18 ASP 159 HA -0.00 0.12 0.22 -0.75 4.63 4.21 2jmzA18 ASP 159 HB2 0.01 -0.05 0.16 -0.04 2.71 2.79 2jmzA18 ASP 159 HB3 0.01 0.09 0.07 -0.04 2.70 2.82 2jmzA18 ASN 160 H -0.06 0.07 0.02 -0.55 8.53 8.01 2jmzA18 ASN 160 HA -0.33 0.25 0.78 -0.75 4.76 4.71 2jmzA18 ASN 160 HB2 -0.14 -0.03 -0.08 -0.04 2.88 2.59 2jmzA18 ASN 160 HB3 -0.20 0.13 0.04 -0.04 2.79 2.72 2jmzA18 ASN 160 HD21 -0.32 0.19 0.10 -0.04 7.03 6.96 2jmzA18 ASN 160 HD22 -0.24 -0.02 0.13 -0.04 7.74 7.56 2jmzA18 HIS 161 H -0.01 -0.09 -0.46 -0.55 8.41 7.31 2jmzA18 HIS 161 HA -0.03 0.23 0.34 -0.75 4.63 4.42 2jmzA18 HIS 161 HB2 -0.03 0.04 0.32 -0.04 3.26 3.55 2jmzA18 HIS 161 HB3 -0.02 0.07 0.31 -0.04 3.20 3.52 2jmzA18 HIS 161 HD2 -0.03 -0.10 -0.12 -0.04 6.97 6.68 2jmzA18 HIS 161 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.58 2jmzA18 THR 162 H -0.00 0.01 -0.13 -0.55 8.28 7.60 2jmzA18 THR 162 HA 0.20 0.10 0.37 -0.75 4.39 4.32 2jmzA18 THR 162 HB -0.87 0.06 0.02 -0.04 4.32 3.49 2jmzA18 THR 162 HG23 -0.10 0.04 0.07 -0.04 1.22 1.18 2jmzA18 TYR 163 H 0.54 0.54 0.20 -0.55 8.29 9.02 2jmzA18 TYR 163 HA 0.18 -0.04 0.63 -0.75 4.56 4.58 2jmzA18 TYR 163 HB2 0.13 0.06 0.19 -0.04 3.06 3.40 2jmzA18 TYR 163 HB3 0.11 -0.08 -0.25 -0.04 2.98 2.71 2jmzA18 TYR 163 HD2 0.14 0.06 -0.12 -0.04 7.15 7.19 2jmzA18 TYR 163 HE2 0.10 0.10 -0.02 -0.04 6.85 6.98 2jmzA18 ILE 164 H 0.12 0.29 0.27 -0.55 8.25 8.37 2jmzA18 ILE 164 HA -0.14 0.30 0.96 -0.75 4.18 4.55 2jmzA18 ILE 164 HB 0.03 0.14 0.07 -0.04 1.89 2.10 2jmzA18 ILE 164 HG12 0.11 -0.09 -0.32 -0.04 1.49 1.14 2jmzA18 ILE 164 HG13 -0.05 0.05 -0.21 -0.04 1.21 0.96 2jmzA18 ILE 164 HG23 -0.22 -0.01 -0.30 -0.04 0.93 0.36 2jmzA18 ILE 164 HD13 -0.05 0.02 -0.34 -0.04 0.88 0.46 2jmzA18 ALA 165 H -0.13 0.71 0.35 -0.55 8.40 8.78 2jmzA18 ALA 165 HA 0.11 0.17 0.47 -0.75 4.34 4.34 2jmzA18 ALA 165 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.25 2jmzA18 GLY 166 H 0.17 0.66 0.25 -0.55 8.43 8.97 2jmzA18 GLY 166 HA2 0.08 -0.10 0.36 -0.51 4.01 3.84 2jmzA18 GLY 166 HA3 0.24 0.15 0.95 -0.51 4.01 4.84 2jmzA18 LYS 167 H 0.18 0.60 0.42 -0.55 8.42 9.07 2jmzA18 LYS 167 HA 0.11 0.12 0.72 -0.75 4.32 4.52 2jmzA18 LYS 167 HB2 0.11 0.02 0.17 -0.04 1.87 2.12 2jmzA18 LYS 167 HB3 0.07 0.03 0.14 -0.04 1.79 1.99 2jmzA18 LYS 167 HG2 0.05 -0.11 -0.04 -0.04 1.46 1.31 2jmzA18 LYS 167 HG3 0.04 0.02 -0.08 -0.04 1.46 1.40 2jmzA18 LYS 167 HD2 0.03 0.03 0.04 -0.04 1.69 1.76 2jmzA18 LYS 167 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 2jmzA18 LYS 167 HE2 -0.00 -0.13 -0.17 -0.04 2.99 2.65 2jmzA18 LYS 167 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2jmzA18 ASN 168 H 0.11 0.17 0.15 -0.55 8.53 8.41 2jmzA18 ASN 168 HA 0.08 0.05 0.40 -0.75 4.76 4.54 2jmzA18 ASN 168 HB2 0.03 -0.06 -0.28 -0.04 2.88 2.53 2jmzA18 ASN 168 HB3 -0.01 0.07 -0.03 -0.04 2.79 2.78 2jmzA18 ASN 168 HD21 0.03 0.32 -0.17 -0.04 7.03 7.17 2jmzA18 ASN 168 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 2jmzA18 GLU 169 H -0.02 0.35 0.45 -0.55 8.60 8.83 2jmzA18 GLU 169 HA -0.17 0.12 0.59 -0.75 4.29 4.07 2jmzA18 GLU 169 HB2 -0.23 0.02 0.01 -0.04 2.09 1.84 2jmzA18 GLU 169 HB3 -0.25 0.06 0.04 -0.04 1.99 1.81 2jmzA18 GLU 169 HG2 -0.07 0.03 -0.02 -0.04 2.34 2.24 2jmzA18 GLU 169 HG3 -0.07 -0.09 -0.25 -0.04 2.34 1.88 2jmzA18 GLY 170 H -0.04 0.30 -0.12 -0.55 8.43 8.03 2jmzA18 GLY 170 HA2 0.13 -0.09 0.06 -0.51 4.01 3.61 2jmzA18 GLY 170 HA3 -0.22 0.04 0.04 -0.51 4.01 3.36 2jmzA18 PHE 171 H 0.22 0.74 0.33 -0.55 8.34 9.07 2jmzA18 PHE 171 HA -0.10 0.12 0.80 -0.75 4.62 4.68 2jmzA18 PHE 171 HB2 -0.06 -0.02 0.07 -0.04 3.15 3.10 2jmzA18 PHE 171 HB3 -0.04 0.16 0.02 -0.04 3.06 3.16 2jmzA18 PHE 171 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 2jmzA18 PHE 171 HE2 -0.02 -0.02 -0.24 -0.04 7.38 7.05 2jmzA18 PHE 171 HZ -0.03 0.04 -0.55 -0.04 7.32 6.74 2jmzA18 ALA 172 H -0.02 0.21 0.24 -0.55 8.40 8.29 2jmzA18 ALA 172 HA -0.03 0.27 0.96 -0.75 4.34 4.79 2jmzA18 ALA 172 HB3 -0.62 0.01 0.01 -0.04 1.41 0.76 2jmzA18 VAL 173 H 0.13 0.41 0.28 -0.55 8.24 8.51 2jmzA18 VAL 173 HA 0.04 0.06 0.71 -0.75 4.13 4.19 2jmzA18 VAL 173 HB 0.05 0.09 0.25 -0.04 2.12 2.47 2jmzA18 VAL 173 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 2jmzA18 VAL 173 HG23 0.07 0.02 -0.05 -0.04 0.95 0.94 2jmzA18 SER 174 H -0.13 0.29 0.16 -0.55 8.46 8.24 2jmzA18 SER 174 HA 0.31 0.15 0.70 -0.75 4.49 4.89 2jmzA18 SER 174 HB2 -0.22 -0.02 0.06 -0.04 3.95 3.73 2jmzA18 SER 174 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.81 2jmzA18 ALA 175 H 0.13 0.57 0.06 -0.55 8.40 8.62 2jmzA18 ALA 175 HA 0.03 0.04 0.32 -0.75 4.34 3.98 2jmzA18 ALA 175 HB3 -0.04 -0.05 -0.17 -0.04 1.41 1.11 2jmzA18 SER 176 H -0.05 0.04 -0.09 -0.55 8.46 7.81 2jmzA18 SER 176 HA -0.03 0.16 0.02 -0.75 4.49 3.89 2jmzA18 SER 176 HB2 -0.12 -0.07 0.08 -0.04 3.95 3.81 2jmzA18 SER 176 HB3 -0.12 0.12 0.28 -0.04 3.93 4.17 2jmzA18 SER 177 H -0.03 0.10 -0.07 -0.55 8.46 7.91 2jmzA18 SER 177 HA 0.03 -0.03 0.21 -0.75 4.49 3.94 2jmzA18 SER 177 HB2 -0.01 -0.03 -0.27 -0.04 3.95 3.59 2jmzA18 SER 177 HB3 -0.07 0.14 -0.21 -0.04 3.93 3.76 2jmzA18 GLY 178 H -0.16 -0.04 -0.35 -0.55 8.43 7.34 2jmzA18 GLY 178 HA2 -0.21 -0.01 0.29 -0.51 4.01 3.57 2jmzA18 GLY 178 HA3 -0.46 0.03 0.47 -0.51 4.01 3.53 2jmzA18 THR 179 H -0.15 0.35 -0.08 -0.55 8.28 7.85 2jmzA18 THR 179 HA -0.14 0.13 0.62 -0.75 4.39 4.25 2jmzA18 THR 179 HB -0.12 0.03 -0.17 -0.04 4.32 4.02 2jmzA18 THR 179 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 2jmzA18 LEU 180 H -0.04 0.07 0.05 -0.55 8.37 7.89 2jmzA18 LEU 180 HA 0.02 -0.15 0.34 -0.75 4.35 3.80 2jmzA18 LEU 180 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 2jmzA18 LEU 180 HB3 -0.06 0.12 -0.38 -0.04 1.64 1.28 2jmzA18 LEU 180 HG 0.01 -0.20 -0.29 -0.04 1.64 1.11 2jmzA18 LEU 180 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.81 2jmzA18 LEU 180 HD23 -0.02 0.07 -0.51 -0.04 0.89 0.39 2jmzA18 HIS 181 H 0.04 -0.02 0.05 -0.55 8.41 7.93 2jmzA18 HIS 181 HA -0.06 0.22 0.75 -0.75 4.63 4.78 2jmzA18 HIS 181 HB2 0.05 0.05 0.06 -0.04 3.26 3.38 2jmzA18 HIS 181 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 2jmzA18 HIS 181 HD2 -0.04 -0.01 0.10 -0.04 6.97 6.97 2jmzA18 HIS 181 HE1 -0.05 0.07 0.03 -0.04 7.75 7.76 2jmzA18 HIS 182 H -0.82 -0.09 0.07 -0.55 8.41 7.03 2jmzA18 HIS 182 HA -0.03 0.24 0.85 -0.75 4.63 4.94 2jmzA18 HIS 182 HB2 0.04 -0.01 -0.12 -0.04 3.26 3.13 2jmzA18 HIS 182 HB3 -0.17 -0.16 0.13 -0.04 3.20 2.95 2jmzA18 HIS 182 HD2 0.13 -0.02 0.00 -0.04 6.97 7.03 2jmzA18 HIS 182 HE1 0.09 -0.03 -0.09 -0.04 7.75 7.68 2jmzA18 HIS 183 H -0.33 -0.02 0.13 -0.55 8.41 7.65 2jmzA18 HIS 183 HA -0.24 -0.07 0.43 -0.75 4.63 3.99 2jmzA18 HIS 183 HB2 -0.15 -0.09 -0.17 -0.04 3.26 2.81 2jmzA18 HIS 183 HB3 -0.06 0.13 0.14 -0.04 3.20 3.37 2jmzA18 HIS 183 HD2 -1.06 -0.05 0.07 -0.04 6.97 5.88 2jmzA18 HIS 183 HE1 -0.07 0.02 0.02 -0.04 7.75 7.68 2jmzA18 HIS 184 H -0.17 0.01 0.11 -0.55 8.41 7.81 2jmzA18 HIS 184 HA 0.12 -0.01 0.29 -0.75 4.63 4.28 2jmzA18 HIS 184 HB2 0.14 0.25 -0.04 -0.04 3.26 3.57 2jmzA18 HIS 184 HB3 0.11 -0.12 0.11 -0.04 3.20 3.26 2jmzA18 HIS 184 HD2 0.10 -0.00 0.04 -0.04 6.97 7.07 2jmzA18 HIS 184 HE1 -0.19 0.02 -0.02 -0.04 7.75 7.51 2jmzA18 HIS 185 H 0.27 0.06 -0.01 -0.55 8.41 8.18 2jmzA18 HIS 185 HA 0.20 0.18 0.38 -0.75 4.63 4.64 2jmzA18 HIS 185 HB2 -0.07 0.09 -0.15 -0.04 3.26 3.08 2jmzA18 HIS 185 HB3 0.05 -0.11 0.09 -0.04 3.20 3.19 2jmzA18 HIS 185 HD2 -0.28 0.06 0.06 -0.04 6.97 6.77 2jmzA18 HIS 185 HE1 0.08 -0.01 -0.05 -0.04 7.75 7.73 2jmzA18 HIS 186 H 0.30 0.23 0.06 -0.55 8.41 8.46 2jmzA18 HIS 186 HA 0.00 0.26 0.61 -0.75 4.63 4.74 2jmzA18 HIS 186 HB2 0.08 0.06 -0.09 -0.04 3.26 3.28 2jmzA18 HIS 186 HB3 0.17 -0.02 0.05 -0.04 3.20 3.36 2jmzA18 HIS 186 HD2 0.07 0.01 -0.01 -0.04 6.97 6.99 2jmzA18 HIS 186 HE1 0.02 0.00 0.01 -0.04 7.75 7.75