============================================================================= 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 3 0.900 10.227 -5.235 60.758 -99.200 -91.000 TRP 22 1.040 20.166 13.752 52.655 -99.200 -91.000 TRP6 22 1.020 18.931 15.132 51.182 -99.200 -91.000 HIS 26 0.900 21.486 23.093 55.320 -99.200 -91.000 HIS 32 0.900 22.620 29.106 43.482 -99.200 -91.000 HIS 41 0.900 8.326 39.210 45.479 -99.200 -91.000 TRP 42 1.040 13.430 34.668 39.080 -99.200 -91.000 TRP6 42 1.020 13.749 35.086 36.774 -99.200 -91.000 PHE 48 1.000 11.734 42.778 29.898 -99.200 -91.000 PHE 72 1.000 32.736 45.246 26.238 -99.200 -91.000 PHE 75 1.000 25.077 43.279 27.622 -99.200 -91.000 PHE 89 1.000 28.635 28.115 44.919 -99.200 -91.000 PHE 96 1.000 37.344 28.338 46.196 -99.200 -91.000 TYR 123 0.840 14.472 31.288 27.615 -99.200 -91.000 PHE 156 1.000 18.943 34.732 25.083 -99.200 -91.000 PHE 165 1.000 17.406 19.085 31.743 -99.200 -91.000 TYR 200 0.840 30.706 19.856 46.573 -99.200 -91.000 PHE 204 1.000 23.970 17.753 40.349 -99.200 -91.000 HIS 206 0.900 24.451 8.624 46.040 -99.200 -91.000 TYR 207 0.840 18.622 17.435 45.807 -99.200 -91.000 HIS 210 0.900 15.182 13.322 48.607 -99.200 -91.000 HIS 213 0.900 14.275 16.655 38.566 -99.200 -91.000 HIS 217 0.900 16.370 7.996 29.372 -99.200 -91.000 PHE 218 1.000 16.694 16.112 36.014 -99.200 -91.000 TRP 219 1.040 24.045 11.187 37.130 -99.200 -91.000 TRP6 219 1.020 24.662 13.210 38.196 -99.200 -91.000 HIS 235 0.900 33.915 34.949 28.559 -99.200 -91.000 PHE 239 1.000 38.499 38.967 28.781 -99.200 -91.000 HIS 241 0.900 39.771 36.271 18.555 -99.200 -91.000 PHE 250 1.000 38.265 44.861 27.690 -99.200 -91.000 PHE 254 1.000 34.871 41.638 31.268 -99.200 -91.000 PHE 258 1.000 35.645 36.120 32.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ilzA1 GLY 144 HA2 -0.03 -0.04 0.13 -0.51 4.01 3.55 3ilzA1 GLY 144 HA3 -0.03 -0.10 0.19 -0.51 4.01 3.57 3ilzA1 SER 145 H -0.04 0.03 0.09 -0.55 8.46 8.00 3ilzA1 SER 145 HA -0.14 0.14 0.51 -0.75 4.49 4.24 3ilzA1 SER 145 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 3ilzA1 SER 145 HB3 -0.03 0.10 0.15 -0.04 3.93 4.11 3ilzA1 HIS 146 H -0.08 0.14 0.18 -0.55 8.41 8.10 3ilzA1 HIS 146 HA -0.00 0.20 0.40 -0.75 4.63 4.47 3ilzA1 HIS 146 HB2 -0.00 -0.06 0.16 -0.04 3.26 3.32 3ilzA1 HIS 146 HB3 -0.00 0.05 0.02 -0.04 3.20 3.22 3ilzA1 HIS 146 HD2 -0.00 0.04 0.02 -0.04 6.97 6.99 3ilzA1 HIS 146 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 3ilzA1 MET 147 H 0.07 0.06 -0.04 -0.55 8.47 8.01 3ilzA1 MET 147 HA 0.04 0.12 0.44 -0.75 4.52 4.37 3ilzA1 MET 147 HB2 0.02 -0.07 0.06 -0.04 2.15 2.12 3ilzA1 MET 147 HB3 0.02 0.08 -0.05 -0.04 2.03 2.04 3ilzA1 MET 147 HG2 0.02 0.05 0.03 -0.04 2.63 2.70 3ilzA1 MET 147 HG3 0.04 -0.06 0.06 -0.04 2.56 2.56 3ilzA1 MET 147 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 3ilzA1 GLU 148 H 0.01 -0.03 -0.35 -0.55 8.60 7.69 3ilzA1 GLU 148 HA 0.01 0.06 0.37 -0.75 4.29 3.98 3ilzA1 GLU 148 HB2 -0.01 0.03 0.04 -0.04 2.09 2.12 3ilzA1 GLU 148 HB3 -0.00 0.12 -0.04 -0.04 1.99 2.03 3ilzA1 GLU 148 HG2 0.00 0.07 0.02 -0.04 2.34 2.40 3ilzA1 GLU 148 HG3 0.00 -0.10 0.02 -0.04 2.34 2.22 3ilzA1 GLU 149 H 0.01 0.50 -0.29 -0.55 8.60 8.27 3ilzA1 GLU 149 HA 0.01 0.08 0.33 -0.75 4.29 3.95 3ilzA1 GLU 149 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 3ilzA1 GLU 149 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 3ilzA1 GLU 149 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 3ilzA1 GLU 149 HG3 -0.02 0.26 -0.13 -0.04 2.34 2.41 3ilzA1 MET 150 H 0.03 0.42 -0.16 -0.55 8.47 8.21 3ilzA1 MET 150 HA 0.01 0.03 0.42 -0.75 4.52 4.24 3ilzA1 MET 150 HB2 0.02 0.07 0.19 -0.04 2.15 2.39 3ilzA1 MET 150 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 3ilzA1 MET 150 HG2 0.02 -0.02 0.05 -0.04 2.63 2.63 3ilzA1 MET 150 HG3 0.04 0.14 0.08 -0.04 2.56 2.79 3ilzA1 MET 150 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3ilzA1 ILE 151 H 0.01 0.47 -0.21 -0.55 8.25 7.97 3ilzA1 ILE 151 HA 0.00 0.01 0.40 -0.75 4.18 3.85 3ilzA1 ILE 151 HB 0.01 0.13 0.16 -0.04 1.89 2.15 3ilzA1 ILE 151 HG12 0.01 0.06 0.06 -0.04 1.49 1.57 3ilzA1 ILE 151 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 3ilzA1 ILE 151 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 3ilzA1 ILE 151 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.83 3ilzA1 ARG 152 H 0.01 0.35 -0.34 -0.55 8.46 7.92 3ilzA1 ARG 152 HA 0.01 0.08 0.58 -0.75 4.34 4.25 3ilzA1 ARG 152 HB2 0.01 0.07 0.08 -0.04 1.90 2.01 3ilzA1 ARG 152 HB3 0.01 0.01 0.12 -0.04 1.80 1.89 3ilzA1 ARG 152 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 3ilzA1 ARG 152 HG3 0.02 0.06 -0.01 -0.04 1.67 1.69 3ilzA1 ARG 152 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.04 3ilzA1 ARG 152 HD3 0.00 0.03 -0.05 -0.04 3.22 3.17 3ilzA1 SER 153 H 0.00 0.31 -0.57 -0.55 8.46 7.66 3ilzA1 SER 153 HA 0.00 0.03 0.25 -0.75 4.49 4.02 3ilzA1 SER 153 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 3ilzA1 SER 153 HB3 0.00 0.14 0.21 -0.04 3.93 4.24 3ilzA1 LEU 154 H -0.01 0.11 -0.29 -0.55 8.37 7.64 3ilzA1 LEU 154 HA -0.01 0.17 0.79 -0.75 4.35 4.55 3ilzA1 LEU 154 HB2 -0.02 0.02 0.03 -0.04 1.64 1.62 3ilzA1 LEU 154 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.73 3ilzA1 LEU 154 HG -0.01 -0.04 -0.10 -0.04 1.64 1.44 3ilzA1 LEU 154 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 3ilzA1 LEU 154 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3ilzA1 GLN 155 H -0.01 0.50 -0.23 -0.55 8.47 8.18 3ilzA1 GLN 155 HA -0.02 0.10 0.90 -0.75 4.36 4.58 3ilzA1 GLN 155 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 3ilzA1 GLN 155 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 3ilzA1 GLN 155 HG2 -0.00 0.08 -0.13 -0.04 2.40 2.31 3ilzA1 GLN 155 HG3 -0.01 0.00 -0.98 -0.04 2.39 1.36 3ilzA1 GLN 155 HE21 -0.02 -0.25 -0.05 -0.04 6.97 6.61 3ilzA1 GLN 155 HE22 -0.02 0.21 -0.39 -0.04 7.69 7.45 3ilzA1 GLN 156 H -0.01 0.03 0.10 -0.55 8.47 8.04 3ilzA1 GLN 156 HA -0.01 0.20 0.84 -0.75 4.36 4.63 3ilzA1 GLN 156 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 3ilzA1 GLN 156 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 3ilzA1 GLN 156 HG2 -0.01 0.00 0.04 -0.04 2.40 2.39 3ilzA1 GLN 156 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 3ilzA1 GLN 156 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3ilzA1 GLN 156 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.59 3ilzA1 ARG 157 H -0.01 -0.03 0.14 -0.55 8.46 8.00 3ilzA1 ARG 157 HA -0.02 0.08 0.04 -0.75 4.34 3.69 3ilzA1 ARG 157 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 3ilzA1 ARG 157 HB3 -0.01 0.04 0.09 -0.04 1.80 1.87 3ilzA1 ARG 157 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 3ilzA1 ARG 157 HG3 -0.00 -0.13 0.15 -0.04 1.67 1.64 3ilzA1 ARG 157 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 3ilzA1 ARG 157 HD3 -0.00 0.07 0.09 -0.04 3.22 3.33 3ilzA1 PRO 158 HA -0.14 0.01 0.42 -0.51 4.44 4.22 3ilzA1 PRO 158 HB2 -0.40 -0.02 0.07 -0.04 2.28 1.89 3ilzA1 PRO 158 HB3 -0.34 0.02 0.08 -0.04 2.02 1.74 3ilzA1 PRO 158 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 3ilzA1 PRO 158 HG3 -0.06 0.05 0.08 -0.04 2.03 2.07 3ilzA1 PRO 158 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 3ilzA1 PRO 158 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 3ilzA1 GLU 159 H -0.11 0.06 0.18 -0.55 8.60 8.18 3ilzA1 GLU 159 HA -0.02 0.21 0.70 -0.75 4.29 4.42 3ilzA1 GLU 159 HB2 0.04 -0.08 0.05 -0.04 2.09 2.06 3ilzA1 GLU 159 HB3 0.18 0.06 0.07 -0.04 1.99 2.26 3ilzA1 GLU 159 HG2 0.04 0.11 -0.03 -0.04 2.34 2.42 3ilzA1 GLU 159 HG3 0.10 -0.04 0.00 -0.04 2.34 2.37 3ilzA1 PRO 160 HA -0.13 -0.01 0.53 -0.51 4.44 4.33 3ilzA1 PRO 160 HB2 -1.94 0.01 -0.06 -0.04 2.28 0.25 3ilzA1 PRO 160 HB3 -0.78 -0.05 -0.03 -0.04 2.02 1.11 3ilzA1 PRO 160 HG2 -1.57 0.03 -0.03 -0.04 2.03 0.42 3ilzA1 PRO 160 HG3 -0.43 0.04 -0.24 -0.04 2.03 1.36 3ilzA1 PRO 160 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 3ilzA1 PRO 160 HD3 -0.09 0.38 0.08 -0.04 3.65 3.98 3ilzA1 THR 161 H -0.04 0.05 0.18 -0.55 8.28 7.93 3ilzA1 THR 161 HA 0.06 0.24 0.62 -0.75 4.39 4.56 3ilzA1 THR 161 HB 0.04 0.03 0.18 -0.04 4.32 4.52 3ilzA1 THR 161 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 3ilzA1 PRO 162 HA 0.30 0.13 0.47 -0.51 4.44 4.84 3ilzA1 PRO 162 HB2 0.07 0.01 0.06 -0.04 2.28 2.37 3ilzA1 PRO 162 HB3 0.08 0.07 0.09 -0.04 2.02 2.22 3ilzA1 PRO 162 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 3ilzA1 PRO 162 HG3 0.10 0.10 0.08 -0.04 2.03 2.27 3ilzA1 PRO 162 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 3ilzA1 PRO 162 HD3 0.10 0.22 0.21 -0.04 3.65 4.14 3ilzA1 GLU 163 H 0.06 0.14 -0.15 -0.55 8.60 8.10 3ilzA1 GLU 163 HA 0.05 0.11 0.46 -0.75 4.29 4.15 3ilzA1 GLU 163 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 3ilzA1 GLU 163 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 3ilzA1 GLU 163 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 3ilzA1 GLU 163 HG3 0.02 0.05 0.03 -0.04 2.34 2.39 3ilzA1 GLU 164 H 0.01 0.03 -0.24 -0.55 8.60 7.85 3ilzA1 GLU 164 HA -0.06 0.07 0.50 -0.75 4.29 4.05 3ilzA1 GLU 164 HB2 -0.12 -0.03 0.18 -0.04 2.09 2.09 3ilzA1 GLU 164 HB3 -0.17 0.07 0.07 -0.04 1.99 1.92 3ilzA1 GLU 164 HG2 -0.06 0.08 0.06 -0.04 2.34 2.37 3ilzA1 GLU 164 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 3ilzA1 TRP 165 H 0.12 0.65 -0.18 -0.55 7.97 8.01 3ilzA1 TRP 165 HA 0.03 0.02 0.44 -0.75 4.62 4.36 3ilzA1 TRP 165 HB2 -0.00 0.07 0.13 -0.04 3.23 3.38 3ilzA1 TRP 165 HB3 -0.01 -0.02 -0.02 -0.04 3.23 3.14 3ilzA1 TRP 165 HD1 -0.01 -0.04 -0.38 -0.04 7.22 6.76 3ilzA1 TRP 165 HE1 -0.05 0.09 -0.03 -0.04 10.20 10.16 3ilzA1 TRP 165 HE3 0.03 -0.08 0.06 -0.04 7.59 7.56 3ilzA1 TRP 165 HZ2 -0.75 0.06 0.02 -0.04 7.44 6.72 3ilzA1 TRP 165 HZ3 0.16 -0.03 -0.01 -0.04 7.13 7.21 3ilzA1 TRP 165 HH2 -0.56 0.04 0.00 -0.04 7.19 6.63 3ilzA1 ASP 166 H 0.17 0.44 -0.26 -0.55 8.40 8.21 3ilzA1 ASP 166 HA 0.17 0.02 0.48 -0.75 4.63 4.55 3ilzA1 ASP 166 HB2 0.07 0.15 0.21 -0.04 2.71 3.10 3ilzA1 ASP 166 HB3 0.08 -0.03 0.02 -0.04 2.70 2.73 3ilzA1 LEU 167 H 0.04 0.49 -0.04 -0.55 8.37 8.31 3ilzA1 LEU 167 HA 0.02 0.01 0.45 -0.75 4.35 4.07 3ilzA1 LEU 167 HB2 -0.08 0.05 0.15 -0.04 1.64 1.72 3ilzA1 LEU 167 HB3 -0.06 0.11 0.15 -0.04 1.64 1.79 3ilzA1 LEU 167 HG -0.22 -0.00 -0.06 -0.04 1.64 1.31 3ilzA1 LEU 167 HD13 -0.31 -0.01 0.02 -0.04 0.93 0.59 3ilzA1 LEU 167 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.27 3ilzA1 ILE 168 H 0.05 0.65 -0.16 -0.55 8.25 8.24 3ilzA1 ILE 168 HA -0.00 0.00 0.42 -0.75 4.18 3.85 3ilzA1 ILE 168 HB 0.10 0.09 0.19 -0.04 1.89 2.23 3ilzA1 ILE 168 HG12 -0.21 -0.04 -0.04 -0.04 1.49 1.15 3ilzA1 ILE 168 HG13 -0.11 0.02 0.00 -0.04 1.21 1.07 3ilzA1 ILE 168 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3ilzA1 ILE 168 HD13 -0.51 0.01 -0.11 -0.04 0.88 0.23 3ilzA1 HIS 169 H 0.27 0.69 -0.06 -0.55 8.41 8.76 3ilzA1 HIS 169 HA 0.09 -0.03 0.41 -0.75 4.63 4.34 3ilzA1 HIS 169 HB2 0.13 0.02 0.15 -0.04 3.26 3.53 3ilzA1 HIS 169 HB3 0.09 0.09 0.22 -0.04 3.20 3.56 3ilzA1 HIS 169 HD2 0.04 0.01 -0.06 -0.04 6.97 6.92 3ilzA1 HIS 169 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.72 3ilzA1 ILE 170 H 0.10 0.62 -0.08 -0.55 8.25 8.33 3ilzA1 ILE 170 HA -0.13 0.01 0.44 -0.75 4.18 3.75 3ilzA1 ILE 170 HB 0.04 0.06 0.19 -0.04 1.89 2.14 3ilzA1 ILE 170 HG12 0.10 0.16 0.11 -0.04 1.49 1.82 3ilzA1 ILE 170 HG13 0.04 -0.06 0.04 -0.04 1.21 1.19 3ilzA1 ILE 170 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.84 3ilzA1 ILE 170 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 3ilzA1 ALA 171 H 0.05 0.53 -0.12 -0.55 8.40 8.32 3ilzA1 ALA 171 HA 0.00 0.07 0.39 -0.75 4.34 4.04 3ilzA1 ALA 171 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 3ilzA1 THR 172 H -0.00 0.66 -0.11 -0.55 8.28 8.28 3ilzA1 THR 172 HA 0.04 0.00 0.39 -0.75 4.39 4.07 3ilzA1 THR 172 HB 0.00 0.13 0.15 -0.04 4.32 4.56 3ilzA1 THR 172 HG23 0.05 -0.04 -0.15 -0.04 1.22 1.03 3ilzA1 GLU 173 H -0.11 0.58 -0.13 -0.55 8.60 8.39 3ilzA1 GLU 173 HA -0.04 -0.02 0.44 -0.75 4.29 3.92 3ilzA1 GLU 173 HB2 -0.19 0.12 0.14 -0.04 2.09 2.12 3ilzA1 GLU 173 HB3 -0.09 -0.04 0.04 -0.04 1.99 1.86 3ilzA1 GLU 173 HG2 -0.47 0.19 0.10 -0.04 2.34 2.12 3ilzA1 GLU 173 HG3 -0.27 -0.05 0.02 -0.04 2.34 2.00 3ilzA1 ALA 174 H -0.00 0.57 -0.15 -0.55 8.40 8.27 3ilzA1 ALA 174 HA 0.01 0.01 0.44 -0.75 4.34 4.05 3ilzA1 ALA 174 HB3 -0.09 0.06 0.06 -0.04 1.41 1.41 3ilzA1 HIS 175 H 0.26 0.48 -0.24 -0.55 8.41 8.38 3ilzA1 HIS 175 HA 0.05 0.06 0.45 -0.75 4.63 4.43 3ilzA1 HIS 175 HB2 -0.08 -0.02 0.09 -0.04 3.26 3.22 3ilzA1 HIS 175 HB3 -0.02 0.11 0.19 -0.04 3.20 3.43 3ilzA1 HIS 175 HD2 -0.09 -0.03 0.02 -0.04 6.97 6.82 3ilzA1 HIS 175 HE1 -0.23 0.02 -0.09 -0.04 7.75 7.41 3ilzA1 ARG 176 H 0.01 0.59 0.03 -0.55 8.46 8.53 3ilzA1 ARG 176 HA -0.26 0.01 0.37 -0.75 4.34 3.71 3ilzA1 ARG 176 HB2 -0.03 0.05 0.18 -0.04 1.90 2.05 3ilzA1 ARG 176 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.71 3ilzA1 ARG 176 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 3ilzA1 ARG 176 HG3 0.00 0.08 0.07 -0.04 1.67 1.78 3ilzA1 ARG 176 HD2 0.01 -0.00 -0.11 -0.04 3.22 3.08 3ilzA1 ARG 176 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 3ilzA1 SER 177 H -0.03 0.61 -0.24 -0.55 8.46 8.26 3ilzA1 SER 177 HA -0.04 0.01 0.45 -0.75 4.49 4.16 3ilzA1 SER 177 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 3ilzA1 SER 177 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 3ilzA1 THR 178 H -0.07 0.42 -0.60 -0.55 8.28 7.48 3ilzA1 THR 178 HA -0.03 0.15 1.02 -0.75 4.39 4.78 3ilzA1 THR 178 HB 0.02 -0.03 0.20 -0.04 4.32 4.46 3ilzA1 THR 178 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.91 3ilzA1 ASN 179 H -0.17 0.31 -0.08 -0.55 8.53 8.04 3ilzA1 ASN 179 HA -0.14 0.24 0.88 -0.75 4.76 4.99 3ilzA1 ASN 179 HB2 -0.26 -0.05 0.07 -0.04 2.88 2.60 3ilzA1 ASN 179 HB3 -0.62 0.11 -0.02 -0.04 2.79 2.22 3ilzA1 ASN 179 HD21 -0.25 -0.01 -0.04 -0.04 7.03 6.69 3ilzA1 ASN 179 HD22 -0.41 -0.04 -0.07 -0.04 7.74 7.18 3ilzA1 ALA 180 H -0.08 0.12 -0.30 -0.55 8.40 7.59 3ilzA1 ALA 180 HA -0.04 -0.03 0.21 -0.75 4.34 3.73 3ilzA1 ALA 180 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.23 3ilzA1 GLN 181 H -0.06 0.19 -0.28 -0.55 8.47 7.77 3ilzA1 GLN 181 HA 0.03 0.09 0.75 -0.75 4.36 4.48 3ilzA1 GLN 181 HB2 -0.16 0.24 -0.29 -0.04 2.15 1.91 3ilzA1 GLN 181 HB3 -0.11 -0.02 -0.02 -0.04 2.02 1.83 3ilzA1 GLN 181 HG2 0.07 -0.09 -0.25 -0.04 2.40 2.09 3ilzA1 GLN 181 HG3 -0.13 0.02 -0.05 -0.04 2.39 2.20 3ilzA1 GLN 181 HE21 -0.14 -0.00 -0.10 -0.04 6.97 6.69 3ilzA1 GLN 181 HE22 -0.04 -0.00 -0.14 -0.04 7.69 7.47 3ilzA1 GLY 182 H 0.10 0.14 -0.06 -0.55 8.43 8.06 3ilzA1 GLY 182 HA2 0.02 0.17 0.47 -0.51 4.01 4.16 3ilzA1 GLY 182 HA3 0.06 -0.06 0.33 -0.51 4.01 3.83 3ilzA1 SER 183 H 0.04 -0.05 0.13 -0.55 8.46 8.04 3ilzA1 SER 183 HA -0.04 0.24 0.78 -0.75 4.49 4.72 3ilzA1 SER 183 HB2 -0.52 -0.05 0.03 -0.04 3.95 3.38 3ilzA1 SER 183 HB3 -0.21 0.03 0.05 -0.04 3.93 3.75 3ilzA1 HIS 184 H -0.03 0.07 0.17 -0.55 8.41 8.07 3ilzA1 HIS 184 HA -0.06 0.17 0.89 -0.75 4.63 4.88 3ilzA1 HIS 184 HB2 -0.02 0.04 0.08 -0.04 3.26 3.33 3ilzA1 HIS 184 HB3 -0.06 -0.02 0.09 -0.04 3.20 3.17 3ilzA1 HIS 184 HD2 -0.03 0.03 -0.01 -0.04 6.97 6.92 3ilzA1 HIS 184 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 3ilzA1 TRP 185 H -0.13 0.16 0.03 -0.55 7.97 7.48 3ilzA1 TRP 185 HA 0.01 0.25 0.92 -0.75 4.62 5.04 3ilzA1 TRP 185 HB2 -0.02 0.14 0.07 -0.04 3.23 3.38 3ilzA1 TRP 185 HB3 -0.01 -0.06 -0.12 -0.04 3.23 3.00 3ilzA1 TRP 185 HD1 -0.01 0.01 -0.13 -0.04 7.22 7.05 3ilzA1 TRP 185 HE1 0.00 0.04 -0.04 -0.04 10.20 10.16 3ilzA1 TRP 185 HE3 -0.05 -0.02 -0.28 -0.04 7.59 7.20 3ilzA1 TRP 185 HZ2 -0.01 0.08 -0.06 -0.04 7.44 7.41 3ilzA1 TRP 185 HZ3 -0.08 -0.02 -0.14 -0.04 7.13 6.84 3ilzA1 TRP 185 HH2 -0.06 0.21 -0.20 -0.04 7.19 7.09 3ilzA1 LYS 186 H -0.71 -0.08 0.10 -0.55 8.42 7.17 3ilzA1 LYS 186 HA -0.80 0.24 0.48 -0.75 4.32 3.48 3ilzA1 LYS 186 HB2 -1.31 0.04 0.09 -0.04 1.87 0.64 3ilzA1 LYS 186 HB3 -0.49 -0.11 0.14 -0.04 1.79 1.29 3ilzA1 LYS 186 HG2 -0.39 0.05 -0.13 -0.04 1.46 0.95 3ilzA1 LYS 186 HG3 -0.70 0.05 -0.04 -0.04 1.46 0.74 3ilzA1 LYS 186 HD2 -0.19 -0.02 -0.05 -0.04 1.69 1.38 3ilzA1 LYS 186 HD3 -0.28 0.00 -0.01 -0.04 1.68 1.34 3ilzA1 LYS 186 HE2 -0.19 -0.09 -0.08 -0.04 2.99 2.59 3ilzA1 LYS 186 HE3 -0.14 0.05 -0.23 -0.04 2.99 2.63 3ilzA1 GLN 187 H -0.20 0.02 0.03 -0.55 8.47 7.78 3ilzA1 GLN 187 HA -0.08 0.09 0.28 -0.75 4.36 3.90 3ilzA1 GLN 187 HB2 -0.06 0.06 0.04 -0.04 2.15 2.15 3ilzA1 GLN 187 HB3 -0.07 -0.02 0.09 -0.04 2.02 1.99 3ilzA1 GLN 187 HG2 -0.02 -0.10 0.07 -0.04 2.40 2.31 3ilzA1 GLN 187 HG3 -0.04 0.03 -0.13 -0.04 2.39 2.21 3ilzA1 GLN 187 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.72 3ilzA1 GLN 187 HE22 -0.13 0.08 -0.11 -0.04 7.69 7.49 3ilzA1 ARG 188 H -0.06 -0.17 -1.06 -0.55 8.46 6.61 3ilzA1 ARG 188 HA -0.03 -0.03 0.14 -0.75 4.34 3.67 3ilzA1 ARG 188 HB2 0.06 -0.01 -0.20 -0.04 1.90 1.71 3ilzA1 ARG 188 HB3 0.04 0.06 0.09 -0.04 1.80 1.95 3ilzA1 ARG 188 HG2 0.00 -0.16 -0.06 -0.04 1.67 1.42 3ilzA1 ARG 188 HG3 0.10 0.32 0.11 -0.04 1.67 2.16 3ilzA1 ARG 188 HD2 0.01 -0.08 0.01 -0.04 3.22 3.12 3ilzA1 ARG 188 HD3 0.04 0.03 0.03 -0.04 3.22 3.29 3ilzA1 ARG 189 H 0.02 0.15 -0.04 -0.55 8.46 8.03 3ilzA1 ARG 189 HA 0.00 0.06 0.04 -0.75 4.34 3.69 3ilzA1 ARG 189 HB2 0.03 0.04 0.20 -0.04 1.90 2.13 3ilzA1 ARG 189 HB3 -0.01 0.11 0.43 -0.04 1.80 2.29 3ilzA1 ARG 189 HG2 0.02 -0.10 -0.01 -0.04 1.67 1.54 3ilzA1 ARG 189 HG3 0.02 0.08 0.17 -0.04 1.67 1.90 3ilzA1 ARG 189 HD2 0.01 -0.00 0.08 -0.04 3.22 3.27 3ilzA1 ARG 189 HD3 0.01 0.01 0.10 -0.04 3.22 3.30 3ilzA1 LYS 190 H -0.03 0.55 0.32 -0.55 8.42 8.70 3ilzA1 LYS 190 HA 0.02 0.19 0.57 -0.75 4.32 4.34 3ilzA1 LYS 190 HB2 0.03 0.00 -0.01 -0.04 1.87 1.85 3ilzA1 LYS 190 HB3 0.06 0.01 0.01 -0.04 1.79 1.82 3ilzA1 LYS 190 HG2 0.03 0.04 -0.07 -0.04 1.46 1.41 3ilzA1 LYS 190 HG3 0.01 -0.10 0.06 -0.04 1.46 1.39 3ilzA1 LYS 190 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3ilzA1 LYS 190 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3ilzA1 LYS 190 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3ilzA1 LYS 190 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 3ilzA1 PHE 191 H 0.30 0.12 0.18 -0.55 8.34 8.39 3ilzA1 PHE 191 HA 0.06 0.17 0.76 -0.75 4.62 4.85 3ilzA1 PHE 191 HB2 0.03 -0.07 0.08 -0.04 3.15 3.15 3ilzA1 PHE 191 HB3 0.04 0.09 -0.01 -0.04 3.06 3.14 3ilzA1 PHE 191 HD2 0.04 0.01 0.00 -0.04 7.28 7.28 3ilzA1 PHE 191 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 3ilzA1 PHE 191 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.17 3ilzA1 LEU 192 H 0.16 0.61 0.31 -0.55 8.37 8.90 3ilzA1 LEU 192 HA 0.08 0.07 0.62 -0.75 4.35 4.38 3ilzA1 LEU 192 HB2 0.14 0.02 0.08 -0.04 1.64 1.85 3ilzA1 LEU 192 HB3 0.15 -0.08 0.17 -0.04 1.64 1.84 3ilzA1 LEU 192 HG 0.04 0.09 -0.14 -0.04 1.64 1.59 3ilzA1 LEU 192 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 3ilzA1 LEU 192 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.80 3ilzA1 PRO 193 HA 0.05 0.03 0.34 -0.51 4.44 4.35 3ilzA1 PRO 193 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 3ilzA1 PRO 193 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3ilzA1 PRO 193 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3ilzA1 PRO 193 HG3 0.03 0.09 0.11 -0.04 2.03 2.23 3ilzA1 PRO 193 HD2 0.03 0.04 0.20 -0.04 3.68 3.90 3ilzA1 PRO 193 HD3 0.05 0.30 0.30 -0.04 3.65 4.26 3ilzA1 ASP 194 H 0.02 0.13 0.17 -0.55 8.40 8.18 3ilzA1 ASP 194 HA 0.03 0.14 0.34 -0.75 4.63 4.39 3ilzA1 ASP 194 HB2 0.00 -0.05 0.09 -0.04 2.71 2.71 3ilzA1 ASP 194 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 3ilzA1 ASP 195 H 0.01 0.02 -0.43 -0.55 8.40 7.45 3ilzA1 ASP 195 HA 0.01 0.17 0.56 -0.75 4.63 4.61 3ilzA1 ASP 195 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 3ilzA1 ASP 195 HB3 0.00 -0.01 0.00 -0.04 2.70 2.66 3ilzA1 ILE 196 H 0.01 0.60 -0.30 -0.55 8.25 8.02 3ilzA1 ILE 196 HA -0.01 0.05 0.91 -0.75 4.18 4.37 3ilzA1 ILE 196 HB -0.01 0.17 0.03 -0.04 1.89 2.04 3ilzA1 ILE 196 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.32 3ilzA1 ILE 196 HG13 -0.01 -0.10 -0.17 -0.04 1.21 0.90 3ilzA1 ILE 196 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.61 3ilzA1 ILE 196 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 3ilzA1 GLY 197 H -0.01 0.04 0.11 -0.55 8.43 8.02 3ilzA1 GLY 197 HA2 0.01 -0.05 0.27 -0.51 4.01 3.72 3ilzA1 GLY 197 HA3 0.03 0.20 0.62 -0.51 4.01 4.36 3ilzA1 GLN 198 H 0.01 0.10 -0.14 -0.55 8.47 7.89 3ilzA1 GLN 198 HA 0.02 0.24 0.83 -0.75 4.36 4.69 3ilzA1 GLN 198 HB2 0.01 0.01 -0.03 -0.04 2.15 2.09 3ilzA1 GLN 198 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3ilzA1 GLN 198 HG2 0.01 -0.07 -0.42 -0.04 2.40 1.88 3ilzA1 GLN 198 HG3 0.01 0.03 -0.06 -0.04 2.39 2.33 3ilzA1 GLN 198 HE21 0.03 -0.16 -0.12 -0.04 6.97 6.68 3ilzA1 GLN 198 HE22 0.03 0.27 -0.24 -0.04 7.69 7.70 3ilzA1 SER 199 H 0.01 -0.07 -0.25 -0.55 8.46 7.60 3ilzA1 SER 199 HA 0.01 0.34 0.89 -0.75 4.49 4.98 3ilzA1 SER 199 HB2 -0.00 -0.14 0.16 -0.04 3.95 3.92 3ilzA1 SER 199 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 3ilzA1 PRO 200 HA 0.02 0.00 -0.15 -0.51 4.44 3.80 3ilzA1 PRO 200 HB2 0.02 -0.03 -0.18 -0.04 2.28 2.04 3ilzA1 PRO 200 HB3 0.03 0.24 -0.29 -0.04 2.02 1.96 3ilzA1 PRO 200 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 3ilzA1 PRO 200 HG3 0.03 0.05 -0.07 -0.04 2.03 1.99 3ilzA1 PRO 200 HD2 0.01 0.15 0.05 -0.04 3.68 3.85 3ilzA1 PRO 200 HD3 0.02 0.13 -0.53 -0.04 3.65 3.22 3ilzA1 ILE 201 H -0.00 0.42 0.31 -0.55 8.25 8.42 3ilzA1 ILE 201 HA -0.00 0.23 0.90 -0.75 4.18 4.55 3ilzA1 ILE 201 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 3ilzA1 ILE 201 HG12 -0.01 0.03 0.12 -0.04 1.49 1.59 3ilzA1 ILE 201 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 3ilzA1 ILE 201 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.58 3ilzA1 ILE 201 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 3ilzA1 VAL 202 H -0.02 0.39 0.36 -0.55 8.24 8.42 3ilzA1 VAL 202 HA -0.03 0.17 0.93 -0.75 4.13 4.45 3ilzA1 VAL 202 HB -0.05 -0.06 0.21 -0.04 2.12 2.17 3ilzA1 VAL 202 HG13 -0.06 0.06 -0.06 -0.04 0.97 0.87 3ilzA1 VAL 202 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 3ilzA1 SER 203 H -0.02 0.14 0.15 -0.55 8.46 8.18 3ilzA1 SER 203 HA -0.02 0.03 0.22 -0.75 4.49 3.96 3ilzA1 SER 203 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 3ilzA1 SER 203 HB3 -0.03 0.00 0.10 -0.04 3.93 3.97 3ilzA1 MET 204 H -0.02 0.18 0.05 -0.55 8.47 8.13 3ilzA1 MET 204 HA -0.04 0.24 0.63 -0.75 4.52 4.60 3ilzA1 MET 204 HB2 0.01 0.04 -0.07 -0.04 2.15 2.10 3ilzA1 MET 204 HB3 0.02 -0.09 0.06 -0.04 2.03 1.99 3ilzA1 MET 204 HG2 0.00 0.01 -0.40 -0.04 2.63 2.20 3ilzA1 MET 204 HG3 0.04 0.11 -0.04 -0.04 2.56 2.62 3ilzA1 MET 204 HE3 0.10 -0.02 0.06 -0.04 2.10 2.20 3ilzA1 PRO 205 HA -0.11 0.09 0.35 -0.51 4.44 4.26 3ilzA1 PRO 205 HB2 -0.36 0.02 0.05 -0.04 2.28 1.94 3ilzA1 PRO 205 HB3 -0.28 0.05 0.08 -0.04 2.02 1.83 3ilzA1 PRO 205 HG2 -1.29 0.06 0.07 -0.04 2.03 0.83 3ilzA1 PRO 205 HG3 -0.33 0.07 0.05 -0.04 2.03 1.77 3ilzA1 PRO 205 HD2 -0.16 0.10 0.20 -0.04 3.68 3.79 3ilzA1 PRO 205 HD3 -0.14 0.21 0.16 -0.04 3.65 3.84 3ilzA1 ASP 206 H -0.00 0.10 -0.28 -0.55 8.40 7.66 3ilzA1 ASP 206 HA 0.00 0.20 0.55 -0.75 4.63 4.63 3ilzA1 ASP 206 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 3ilzA1 ASP 206 HB3 0.06 0.02 0.04 -0.04 2.70 2.78 3ilzA1 GLY 207 H -0.01 0.55 -0.45 -0.55 8.43 7.97 3ilzA1 GLY 207 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 3ilzA1 GLY 207 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 3ilzA1 ASP 208 H 0.02 0.03 -0.51 -0.55 8.40 7.39 3ilzA1 ASP 208 HA 0.02 0.13 0.83 -0.75 4.63 4.86 3ilzA1 ASP 208 HB2 0.04 -0.07 0.10 -0.04 2.71 2.74 3ilzA1 ASP 208 HB3 0.04 0.06 0.01 -0.04 2.70 2.78 3ilzA1 LYS 209 H 0.02 0.16 0.02 -0.55 8.42 8.07 3ilzA1 LYS 209 HA 0.01 0.16 0.27 -0.75 4.32 4.01 3ilzA1 LYS 209 HB2 0.01 0.02 -0.19 -0.04 1.87 1.67 3ilzA1 LYS 209 HB3 0.00 -0.12 -0.33 -0.04 1.79 1.30 3ilzA1 LYS 209 HG2 -0.00 -0.13 -0.25 -0.04 1.46 1.04 3ilzA1 LYS 209 HG3 0.00 0.07 -0.10 -0.04 1.46 1.39 3ilzA1 LYS 209 HD2 -0.00 0.10 -0.24 -0.04 1.69 1.51 3ilzA1 LYS 209 HD3 -0.01 -0.05 -0.74 -0.04 1.68 0.84 3ilzA1 LYS 209 HE2 -0.01 -0.08 -0.12 -0.04 2.99 2.74 3ilzA1 LYS 209 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.89 3ilzA1 VAL 210 H -0.00 0.47 0.28 -0.55 8.24 8.44 3ilzA1 VAL 210 HA 0.06 0.43 1.06 -0.75 4.13 4.92 3ilzA1 VAL 210 HB -0.05 -0.08 0.06 -0.04 2.12 2.01 3ilzA1 VAL 210 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.62 3ilzA1 VAL 210 HG23 0.02 0.03 -0.14 -0.04 0.95 0.83 3ilzA1 ASP 211 H 0.07 0.88 0.26 -0.55 8.40 9.07 3ilzA1 ASP 211 HA 0.01 0.23 0.86 -0.75 4.63 4.97 3ilzA1 ASP 211 HB2 0.03 0.04 -0.40 -0.04 2.71 2.33 3ilzA1 ASP 211 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 3ilzA1 LEU 212 H -0.01 0.25 0.17 -0.55 8.37 8.23 3ilzA1 LEU 212 HA 0.00 0.14 0.32 -0.75 4.35 4.06 3ilzA1 LEU 212 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.69 3ilzA1 LEU 212 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 3ilzA1 LEU 212 HG -0.06 -0.01 0.05 -0.04 1.64 1.58 3ilzA1 LEU 212 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 3ilzA1 LEU 212 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.67 3ilzA1 GLU 213 H -0.01 0.07 -0.14 -0.55 8.60 7.98 3ilzA1 GLU 213 HA -0.02 0.14 0.46 -0.75 4.29 4.12 3ilzA1 GLU 213 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 3ilzA1 GLU 213 HB3 -0.03 -0.11 0.10 -0.04 1.99 1.92 3ilzA1 GLU 213 HG2 -0.06 0.01 -0.19 -0.04 2.34 2.06 3ilzA1 GLU 213 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 3ilzA1 ALA 214 H -0.05 0.03 -0.19 -0.55 8.40 7.64 3ilzA1 ALA 214 HA -0.34 0.06 0.40 -0.75 4.34 3.71 3ilzA1 ALA 214 HB3 -0.18 0.01 0.06 -0.04 1.41 1.27 3ilzA1 PHE 215 H 0.08 0.54 0.01 -0.55 8.34 8.43 3ilzA1 PHE 215 HA 0.03 0.21 0.57 -0.75 4.62 4.68 3ilzA1 PHE 215 HB2 -0.00 0.02 0.05 -0.04 3.15 3.18 3ilzA1 PHE 215 HB3 -0.06 0.02 0.13 -0.04 3.06 3.11 3ilzA1 PHE 215 HD2 -0.01 0.07 -0.04 -0.04 7.28 7.25 3ilzA1 PHE 215 HE2 -0.12 0.12 -0.04 -0.04 7.38 7.31 3ilzA1 PHE 215 HZ -0.28 -0.01 -0.08 -0.04 7.32 6.91 3ilzA1 SER 216 H 0.07 0.50 -0.20 -0.55 8.46 8.28 3ilzA1 SER 216 HA -0.01 0.06 0.47 -0.75 4.49 4.25 3ilzA1 SER 216 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 3ilzA1 SER 216 HB3 -0.01 0.06 0.18 -0.04 3.93 4.13 3ilzA1 GLU 217 H -0.19 0.45 -0.10 -0.55 8.60 8.21 3ilzA1 GLU 217 HA -0.09 0.01 0.52 -0.75 4.29 3.98 3ilzA1 GLU 217 HB2 -0.43 0.12 0.17 -0.04 2.09 1.91 3ilzA1 GLU 217 HB3 -0.15 -0.04 0.02 -0.04 1.99 1.78 3ilzA1 GLU 217 HG2 -0.13 0.17 0.07 -0.04 2.34 2.42 3ilzA1 GLU 217 HG3 -0.12 -0.07 0.01 -0.04 2.34 2.11 3ilzA1 PHE 218 H -0.36 0.53 -0.17 -0.55 8.34 7.80 3ilzA1 PHE 218 HA -0.12 0.01 0.47 -0.75 4.62 4.22 3ilzA1 PHE 218 HB2 -0.31 0.20 0.19 -0.04 3.15 3.19 3ilzA1 PHE 218 HB3 -0.21 -0.07 0.00 -0.04 3.06 2.74 3ilzA1 PHE 218 HD2 -0.05 0.08 -0.11 -0.04 7.28 7.16 3ilzA1 PHE 218 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.25 3ilzA1 PHE 218 HZ 0.05 -0.10 -0.35 -0.04 7.32 6.87 3ilzA1 THR 219 H -0.27 0.64 0.08 -0.55 8.28 8.19 3ilzA1 THR 219 HA -0.40 -0.02 0.42 -0.75 4.39 3.63 3ilzA1 THR 219 HB -0.17 -0.09 0.13 -0.04 4.32 4.15 3ilzA1 THR 219 HG23 -0.72 0.09 0.11 -0.04 1.22 0.65 3ilzA1 LYS 220 H -0.08 0.43 -0.42 -0.55 8.42 7.78 3ilzA1 LYS 220 HA -0.03 -0.00 0.44 -0.75 4.32 3.97 3ilzA1 LYS 220 HB2 -0.03 0.21 0.16 -0.04 1.87 2.16 3ilzA1 LYS 220 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 3ilzA1 LYS 220 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.40 3ilzA1 LYS 220 HG3 -0.03 0.20 0.10 -0.04 1.46 1.69 3ilzA1 LYS 220 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 3ilzA1 LYS 220 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3ilzA1 LYS 220 HE2 -0.01 0.06 0.01 -0.04 2.99 3.00 3ilzA1 LYS 220 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 3ilzA1 ILE 221 H -0.04 0.41 -0.34 -0.55 8.25 7.73 3ilzA1 ILE 221 HA -0.02 0.19 0.92 -0.75 4.18 4.52 3ilzA1 ILE 221 HB -0.02 -0.05 0.11 -0.04 1.89 1.89 3ilzA1 ILE 221 HG12 0.05 0.18 0.12 -0.04 1.49 1.80 3ilzA1 ILE 221 HG13 -0.02 0.07 -0.14 -0.04 1.21 1.08 3ilzA1 ILE 221 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 3ilzA1 ILE 221 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.69 3ilzA1 ILE 222 H -0.10 0.35 -0.17 -0.55 8.25 7.78 3ilzA1 ILE 222 HA -0.08 0.04 0.39 -0.75 4.18 3.78 3ilzA1 ILE 222 HB -0.25 0.19 0.08 -0.04 1.89 1.87 3ilzA1 ILE 222 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 3ilzA1 ILE 222 HG13 -0.10 -0.03 0.04 -0.04 1.21 1.08 3ilzA1 ILE 222 HG23 -0.37 0.06 -0.00 -0.04 0.93 0.57 3ilzA1 ILE 222 HD13 -0.24 0.01 -0.05 -0.04 0.88 0.56 3ilzA1 THR 223 H -0.04 0.26 -0.16 -0.55 8.28 7.79 3ilzA1 THR 223 HA 0.01 0.00 0.35 -0.75 4.39 3.99 3ilzA1 THR 223 HB 0.00 0.13 0.08 -0.04 4.32 4.49 3ilzA1 THR 223 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 3ilzA1 PRO 224 HA -0.01 0.04 0.52 -0.51 4.44 4.47 3ilzA1 PRO 224 HB2 -0.02 0.12 -0.01 -0.04 2.28 2.32 3ilzA1 PRO 224 HB3 -0.02 0.02 0.06 -0.04 2.02 2.05 3ilzA1 PRO 224 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 3ilzA1 PRO 224 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 3ilzA1 PRO 224 HD2 -0.03 0.28 -0.32 -0.04 3.68 3.57 3ilzA1 PRO 224 HD3 -0.01 0.05 0.03 -0.04 3.65 3.68 3ilzA1 ALA 225 H -0.04 0.31 -0.29 -0.55 8.40 7.83 3ilzA1 ALA 225 HA -0.05 0.09 0.48 -0.75 4.34 4.10 3ilzA1 ALA 225 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 3ilzA1 ILE 226 H -0.02 0.59 -0.03 -0.55 8.25 8.24 3ilzA1 ILE 226 HA -0.04 0.03 0.44 -0.75 4.18 3.86 3ilzA1 ILE 226 HB -0.02 0.06 0.11 -0.04 1.89 2.00 3ilzA1 ILE 226 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.37 3ilzA1 ILE 226 HG13 0.01 0.08 0.05 -0.04 1.21 1.32 3ilzA1 ILE 226 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 3ilzA1 ILE 226 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.77 3ilzA1 THR 227 H -0.02 0.54 -0.16 -0.55 8.28 8.09 3ilzA1 THR 227 HA -0.02 -0.02 0.36 -0.75 4.39 3.96 3ilzA1 THR 227 HB -0.01 0.11 0.15 -0.04 4.32 4.52 3ilzA1 THR 227 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3ilzA1 ARG 228 H -0.03 0.51 -0.24 -0.55 8.46 8.15 3ilzA1 ARG 228 HA -0.01 -0.03 0.50 -0.75 4.34 4.05 3ilzA1 ARG 228 HB2 -0.04 0.08 0.17 -0.04 1.90 2.06 3ilzA1 ARG 228 HB3 -0.03 0.29 0.14 -0.04 1.80 2.16 3ilzA1 ARG 228 HG2 -0.02 -0.10 0.05 -0.04 1.67 1.56 3ilzA1 ARG 228 HG3 -0.03 0.13 0.08 -0.04 1.67 1.81 3ilzA1 ARG 228 HD2 -0.05 0.27 -0.12 -0.04 3.22 3.28 3ilzA1 ARG 228 HD3 -0.03 -0.11 -0.08 -0.04 3.22 2.96 3ilzA1 VAL 229 H -0.03 0.39 -0.21 -0.55 8.24 7.84 3ilzA1 VAL 229 HA -0.00 0.04 0.55 -0.75 4.13 3.96 3ilzA1 VAL 229 HB -0.05 0.12 0.16 -0.04 2.12 2.32 3ilzA1 VAL 229 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.77 3ilzA1 VAL 229 HG23 -0.07 0.06 0.03 -0.04 0.95 0.93 3ilzA1 VAL 230 H -0.03 0.49 -0.08 -0.55 8.24 8.07 3ilzA1 VAL 230 HA -0.07 0.00 0.45 -0.75 4.13 3.76 3ilzA1 VAL 230 HB -0.01 0.15 0.15 -0.04 2.12 2.36 3ilzA1 VAL 230 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3ilzA1 VAL 230 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 3ilzA1 ASP 231 H -0.00 0.61 -0.07 -0.55 8.40 8.40 3ilzA1 ASP 231 HA -0.01 -0.04 0.36 -0.75 4.63 4.19 3ilzA1 ASP 231 HB2 0.01 0.15 0.16 -0.04 2.71 2.99 3ilzA1 ASP 231 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.62 3ilzA1 PHE 232 H 0.11 0.61 -0.22 -0.55 8.34 8.29 3ilzA1 PHE 232 HA -0.07 0.08 0.39 -0.75 4.62 4.27 3ilzA1 PHE 232 HB2 -0.06 0.05 0.06 -0.04 3.15 3.16 3ilzA1 PHE 232 HB3 -0.12 0.14 0.18 -0.04 3.06 3.23 3ilzA1 PHE 232 HD2 -0.11 0.07 -0.33 -0.04 7.28 6.87 3ilzA1 PHE 232 HE2 -0.15 0.03 -0.16 -0.04 7.38 7.06 3ilzA1 PHE 232 HZ -0.23 0.03 -0.04 -0.04 7.32 7.03 3ilzA1 ALA 233 H -0.12 0.60 -0.08 -0.55 8.40 8.25 3ilzA1 ALA 233 HA -0.77 -0.04 0.32 -0.75 4.34 3.10 3ilzA1 ALA 233 HB3 -1.12 0.01 0.06 -0.04 1.41 0.32 3ilzA1 LYS 234 H -0.17 0.59 -0.27 -0.55 8.42 8.01 3ilzA1 LYS 234 HA 0.21 -0.03 0.23 -0.75 4.32 3.98 3ilzA1 LYS 234 HB2 -0.01 0.16 0.07 -0.04 1.87 2.05 3ilzA1 LYS 234 HB3 0.03 -0.08 0.00 -0.04 1.79 1.70 3ilzA1 LYS 234 HG2 0.14 -0.06 -0.01 -0.04 1.46 1.49 3ilzA1 LYS 234 HG3 0.09 0.09 -0.00 -0.04 1.46 1.60 3ilzA1 LYS 234 HD2 0.05 -0.07 -0.09 -0.04 1.69 1.54 3ilzA1 LYS 234 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 3ilzA1 LYS 234 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 3ilzA1 LYS 234 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 3ilzA1 LYS 235 H -0.19 0.46 -0.57 -0.55 8.42 7.56 3ilzA1 LYS 235 HA -0.05 0.05 0.63 -0.75 4.32 4.20 3ilzA1 LYS 235 HB2 -0.18 0.22 0.13 -0.04 1.87 2.00 3ilzA1 LYS 235 HB3 -0.09 -0.13 0.13 -0.04 1.79 1.66 3ilzA1 LYS 235 HG2 -0.04 -0.10 -0.01 -0.04 1.46 1.27 3ilzA1 LYS 235 HG3 -0.05 0.15 -0.02 -0.04 1.46 1.50 3ilzA1 LYS 235 HD2 -0.02 0.13 -0.01 -0.04 1.69 1.75 3ilzA1 LYS 235 HD3 -0.03 -0.10 0.00 -0.04 1.68 1.51 3ilzA1 LYS 235 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 3ilzA1 LYS 235 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 3ilzA1 LEU 236 H -0.18 0.60 -0.21 -0.55 8.37 8.03 3ilzA1 LEU 236 HA -0.05 0.15 0.86 -0.75 4.35 4.56 3ilzA1 LEU 236 HB2 -0.06 0.01 0.19 -0.04 1.64 1.73 3ilzA1 LEU 236 HB3 0.05 -0.13 0.05 -0.04 1.64 1.57 3ilzA1 LEU 236 HG -0.72 0.21 -0.01 -0.04 1.64 1.08 3ilzA1 LEU 236 HD13 -0.40 -0.01 -0.02 -0.04 0.93 0.45 3ilzA1 LEU 236 HD23 -0.26 0.01 -0.15 -0.04 0.89 0.45 3ilzA1 PRO 237 HA 0.03 0.12 0.37 -0.51 4.44 4.45 3ilzA1 PRO 237 HB2 0.02 -0.04 0.04 -0.04 2.28 2.26 3ilzA1 PRO 237 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 3ilzA1 PRO 237 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3ilzA1 PRO 237 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 3ilzA1 PRO 237 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 3ilzA1 PRO 237 HD3 -0.00 0.50 0.23 -0.04 3.65 4.33 3ilzA1 MET 238 H 0.08 0.12 -0.20 -0.55 8.47 7.92 3ilzA1 MET 238 HA 0.03 0.07 0.40 -0.75 4.52 4.26 3ilzA1 MET 238 HB2 0.16 0.02 0.01 -0.04 2.15 2.29 3ilzA1 MET 238 HB3 0.08 0.03 0.01 -0.04 2.03 2.11 3ilzA1 MET 238 HG2 -0.00 0.02 -0.01 -0.04 2.63 2.60 3ilzA1 MET 238 HG3 -0.00 -0.05 0.00 -0.04 2.56 2.47 3ilzA1 MET 238 HE3 -0.32 0.01 -0.00 -0.04 2.10 1.74 3ilzA1 PHE 239 H 0.18 0.24 -0.37 -0.55 8.34 7.83 3ilzA1 PHE 239 HA -0.01 0.08 0.74 -0.75 4.62 4.68 3ilzA1 PHE 239 HB2 -0.05 -0.09 0.04 -0.04 3.15 3.02 3ilzA1 PHE 239 HB3 -0.08 0.30 0.17 -0.04 3.06 3.42 3ilzA1 PHE 239 HD2 -0.04 0.06 -0.23 -0.04 7.28 7.03 3ilzA1 PHE 239 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 3ilzA1 PHE 239 HZ -0.02 0.02 -0.07 -0.04 7.32 7.20 3ilzA1 SER 240 H 0.12 0.51 0.04 -0.55 8.46 8.59 3ilzA1 SER 240 HA -0.12 0.06 0.25 -0.75 4.49 3.93 3ilzA1 SER 240 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 3ilzA1 SER 240 HB3 0.13 0.16 0.10 -0.04 3.93 4.27 3ilzA1 GLU 241 H -0.03 0.31 -0.41 -0.55 8.60 7.92 3ilzA1 GLU 241 HA -0.05 0.11 0.69 -0.75 4.29 4.29 3ilzA1 GLU 241 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.03 3ilzA1 GLU 241 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 3ilzA1 GLU 241 HG2 -0.02 0.13 -0.05 -0.04 2.34 2.36 3ilzA1 GLU 241 HG3 -0.03 -0.04 -0.27 -0.04 2.34 1.95 3ilzA1 LEU 242 H -0.18 0.43 -0.39 -0.55 8.37 7.68 3ilzA1 LEU 242 HA -0.09 0.00 0.56 -0.75 4.35 4.08 3ilzA1 LEU 242 HB2 -0.35 0.13 0.09 -0.04 1.64 1.47 3ilzA1 LEU 242 HB3 -0.15 -0.11 0.09 -0.04 1.64 1.42 3ilzA1 LEU 242 HG -0.12 0.19 0.09 -0.04 1.64 1.77 3ilzA1 LEU 242 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 3ilzA1 LEU 242 HD23 -0.04 -0.05 -0.03 -0.04 0.89 0.72 3ilzA1 PRO 243 HA -0.06 0.16 0.40 -0.51 4.44 4.43 3ilzA1 PRO 243 HB2 -0.05 -0.17 -0.01 -0.04 2.28 2.00 3ilzA1 PRO 243 HB3 -0.04 0.08 0.12 -0.04 2.02 2.13 3ilzA1 PRO 243 HG2 -0.04 -0.04 0.10 -0.04 2.03 2.01 3ilzA1 PRO 243 HG3 -0.04 0.09 0.10 -0.04 2.03 2.14 3ilzA1 PRO 243 HD2 -0.07 0.01 0.21 -0.04 3.68 3.79 3ilzA1 PRO 243 HD3 -0.06 0.19 0.22 -0.04 3.65 3.95 3ilzA1 GLU 245 HA -0.02 -0.01 0.35 -0.75 4.29 3.85 3ilzA1 GLU 245 HB2 -0.03 -0.05 0.00 -0.04 2.09 1.97 3ilzA1 GLU 245 HB3 -0.02 0.06 0.00 -0.04 1.99 2.00 3ilzA1 GLU 245 HG2 -0.01 0.03 0.05 -0.04 2.34 2.36 3ilzA1 GLU 245 HG3 -0.02 0.01 0.10 -0.04 2.34 2.39 3ilzA1 ASP 246 H -0.06 0.24 -0.95 -0.55 8.40 7.08 3ilzA1 ASP 246 HA -0.03 0.05 0.53 -0.75 4.63 4.42 3ilzA1 ASP 246 HB2 -0.10 0.19 0.12 -0.04 2.71 2.88 3ilzA1 ASP 246 HB3 -0.07 0.03 0.01 -0.04 2.70 2.62 3ilzA1 GLN 247 H -0.17 0.55 0.14 -0.55 8.47 8.45 3ilzA1 GLN 247 HA -0.33 0.07 0.41 -0.75 4.36 3.75 3ilzA1 GLN 247 HB2 -0.15 -0.04 -0.08 -0.04 2.15 1.84 3ilzA1 GLN 247 HB3 -0.14 -0.02 -0.09 -0.04 2.02 1.72 3ilzA1 GLN 247 HG2 -1.43 0.05 -0.01 -0.04 2.40 0.96 3ilzA1 GLN 247 HG3 -0.42 0.14 -0.05 -0.04 2.39 2.02 3ilzA1 GLN 247 HE21 -0.14 -0.00 0.07 -0.04 6.97 6.86 3ilzA1 GLN 247 HE22 -0.25 0.36 0.01 -0.04 7.69 7.77 3ilzA1 ILE 248 H -0.02 0.12 -0.36 -0.55 8.25 7.44 3ilzA1 ILE 248 HA 0.05 0.03 0.38 -0.75 4.18 3.89 3ilzA1 ILE 248 HB -0.00 0.13 0.10 -0.04 1.89 2.08 3ilzA1 ILE 248 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 3ilzA1 ILE 248 HG13 -0.00 -0.00 0.01 -0.04 1.21 1.18 3ilzA1 ILE 248 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 3ilzA1 ILE 248 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 3ilzA1 ILE 249 H 0.01 0.43 -0.12 -0.55 8.25 8.02 3ilzA1 ILE 249 HA 0.01 0.04 0.41 -0.75 4.18 3.89 3ilzA1 ILE 249 HB 0.01 0.03 0.16 -0.04 1.89 2.05 3ilzA1 ILE 249 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 3ilzA1 ILE 249 HG13 -0.00 -0.00 0.08 -0.04 1.21 1.24 3ilzA1 ILE 249 HG23 0.02 0.00 -0.17 -0.04 0.93 0.73 3ilzA1 ILE 249 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.63 3ilzA1 LEU 250 H 0.07 0.57 -0.11 -0.55 8.37 8.35 3ilzA1 LEU 250 HA 0.06 0.05 0.48 -0.75 4.35 4.19 3ilzA1 LEU 250 HB2 0.31 0.03 0.16 -0.04 1.64 2.10 3ilzA1 LEU 250 HB3 0.18 0.11 0.10 -0.04 1.64 1.98 3ilzA1 LEU 250 HG 0.06 0.09 0.09 -0.04 1.64 1.83 3ilzA1 LEU 250 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 3ilzA1 LEU 250 HD23 0.06 -0.02 0.10 -0.04 0.89 0.98 3ilzA1 LEU 251 H 0.13 0.52 -0.14 -0.55 8.37 8.34 3ilzA1 LEU 251 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 3ilzA1 LEU 251 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 3ilzA1 LEU 251 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.49 3ilzA1 LEU 251 HG 0.20 0.08 0.04 -0.04 1.64 1.91 3ilzA1 LEU 251 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.93 3ilzA1 LEU 251 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 3ilzA1 LYS 252 H 0.01 0.61 -0.01 -0.55 8.42 8.47 3ilzA1 LYS 252 HA -0.09 0.05 0.57 -0.75 4.32 4.10 3ilzA1 LYS 252 HB2 -0.00 0.05 0.19 -0.04 1.87 2.07 3ilzA1 LYS 252 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 3ilzA1 LYS 252 HG2 -0.08 0.07 0.18 -0.04 1.46 1.59 3ilzA1 LYS 252 HG3 -0.03 -0.01 0.11 -0.04 1.46 1.49 3ilzA1 LYS 252 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 3ilzA1 LYS 252 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 3ilzA1 LYS 252 HE2 -0.04 0.28 0.02 -0.04 2.99 3.21 3ilzA1 LYS 252 HE3 -0.02 -0.10 -0.05 -0.04 2.99 2.77 3ilzA1 GLY 253 H 0.02 0.42 -0.30 -0.55 8.43 8.03 3ilzA1 GLY 253 HA2 0.03 0.00 0.37 -0.51 4.01 3.91 3ilzA1 GLY 253 HA3 0.03 0.04 0.33 -0.51 4.01 3.89 3ilzA1 CYS 254 H 0.01 0.38 -0.20 -0.55 8.50 8.15 3ilzA1 CYS 254 HA 0.01 0.15 0.87 -0.75 4.58 4.86 3ilzA1 CYS 254 HB2 -0.02 -0.16 -0.10 -0.04 2.97 2.65 3ilzA1 CYS 254 HB3 0.00 0.21 -0.14 -0.04 2.97 3.01 3ilzA1 CYS 255 H 0.02 0.48 -0.07 -0.55 8.50 8.38 3ilzA1 CYS 255 HA -0.03 -0.00 0.22 -0.75 4.58 4.02 3ilzA1 CYS 255 HB2 -0.10 0.29 0.14 -0.04 2.97 3.25 3ilzA1 CYS 255 HB3 -0.08 0.02 0.11 -0.04 2.97 2.97 3ilzA1 MET 256 H 0.23 0.28 -0.10 -0.55 8.47 8.33 3ilzA1 MET 256 HA 0.00 0.01 0.37 -0.75 4.52 4.15 3ilzA1 MET 256 HB2 -0.19 0.04 0.04 -0.04 2.15 2.01 3ilzA1 MET 256 HB3 -0.01 0.08 0.03 -0.04 2.03 2.08 3ilzA1 MET 256 HG2 -0.48 0.10 -0.07 -0.04 2.63 2.15 3ilzA1 MET 256 HG3 -0.18 -0.02 -0.27 -0.04 2.56 2.04 3ilzA1 MET 256 HE3 -0.23 -0.00 -0.07 -0.04 2.10 1.75 3ilzA1 GLU 257 H -0.00 0.19 -0.36 -0.55 8.60 7.88 3ilzA1 GLU 257 HA -0.06 0.03 0.40 -0.75 4.29 3.90 3ilzA1 GLU 257 HB2 -0.04 0.19 0.11 -0.04 2.09 2.31 3ilzA1 GLU 257 HB3 -0.06 -0.06 -0.05 -0.04 1.99 1.77 3ilzA1 GLU 257 HG2 -0.03 0.10 -0.18 -0.04 2.34 2.18 3ilzA1 GLU 257 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 3ilzA1 ILE 258 H -0.06 0.66 -0.10 -0.55 8.25 8.20 3ilzA1 ILE 258 HA -0.14 0.01 0.44 -0.75 4.18 3.73 3ilzA1 ILE 258 HB -0.10 0.10 0.11 -0.04 1.89 1.96 3ilzA1 ILE 258 HG12 -0.17 -0.08 0.01 -0.04 1.49 1.21 3ilzA1 ILE 258 HG13 -0.09 0.08 0.00 -0.04 1.21 1.17 3ilzA1 ILE 258 HG23 -0.22 -0.01 -0.10 -0.04 0.93 0.55 3ilzA1 ILE 258 HD13 -0.09 0.03 -0.04 -0.04 0.88 0.74 3ilzA1 MET 259 H -0.07 0.69 -0.01 -0.55 8.47 8.53 3ilzA1 MET 259 HA -0.11 0.02 0.43 -0.75 4.52 4.11 3ilzA1 MET 259 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 3ilzA1 MET 259 HB3 -0.09 -0.09 -0.02 -0.04 2.03 1.78 3ilzA1 MET 259 HG2 -0.06 -0.05 -0.06 -0.04 2.63 2.42 3ilzA1 MET 259 HG3 -0.04 0.11 0.01 -0.04 2.56 2.60 3ilzA1 MET 259 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.96 3ilzA1 SER 260 H -0.11 0.65 -0.28 -0.55 8.46 8.18 3ilzA1 SER 260 HA -0.14 -0.03 0.43 -0.75 4.49 4.00 3ilzA1 SER 260 HB2 -0.10 0.14 0.14 -0.04 3.95 4.08 3ilzA1 SER 260 HB3 -0.11 -0.10 0.01 -0.04 3.93 3.69 3ilzA1 LEU 261 H -0.12 0.59 -0.10 -0.55 8.37 8.19 3ilzA1 LEU 261 HA -0.14 -0.01 0.49 -0.75 4.35 3.94 3ilzA1 LEU 261 HB2 -0.13 0.02 0.10 -0.04 1.64 1.58 3ilzA1 LEU 261 HB3 -0.16 0.14 0.17 -0.04 1.64 1.75 3ilzA1 LEU 261 HG -0.17 0.00 -0.29 -0.04 1.64 1.14 3ilzA1 LEU 261 HD13 -0.13 -0.03 -0.01 -0.04 0.93 0.72 3ilzA1 LEU 261 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 3ilzA1 ARG 262 H -0.15 0.62 -0.17 -0.55 8.46 8.21 3ilzA1 ARG 262 HA -0.15 0.00 0.31 -0.75 4.34 3.75 3ilzA1 ARG 262 HB2 -0.14 0.06 0.15 -0.04 1.90 1.94 3ilzA1 ARG 262 HB3 -0.14 -0.03 -0.00 -0.04 1.80 1.58 3ilzA1 ARG 262 HG2 -0.06 -0.05 -0.02 -0.04 1.67 1.50 3ilzA1 ARG 262 HG3 -0.17 0.09 0.02 -0.04 1.67 1.57 3ilzA1 ARG 262 HD2 -0.13 -0.02 -0.13 -0.04 3.22 2.89 3ilzA1 ARG 262 HD3 -0.11 -0.00 -0.05 -0.04 3.22 3.02 3ilzA1 ALA 263 H -0.15 0.49 -0.19 -0.55 8.40 7.99 3ilzA1 ALA 263 HA -0.19 0.22 0.63 -0.75 4.34 4.25 3ilzA1 ALA 263 HB3 -0.17 -0.03 0.06 -0.04 1.41 1.22 3ilzA1 ALA 264 H -0.15 0.63 -0.11 -0.55 8.40 8.22 3ilzA1 ALA 264 HA -0.14 -0.05 0.37 -0.75 4.34 3.78 3ilzA1 ALA 264 HB3 -0.13 0.01 0.06 -0.04 1.41 1.30 3ilzA1 VAL 265 H -0.14 0.60 -0.19 -0.55 8.24 7.97 3ilzA1 VAL 265 HA -0.04 0.04 0.41 -0.75 4.13 3.79 3ilzA1 VAL 265 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 3ilzA1 VAL 265 HG13 -0.09 0.02 -0.02 -0.04 0.97 0.84 3ilzA1 VAL 265 HG23 -0.17 0.03 -0.07 -0.04 0.95 0.70 3ilzA1 ARG 266 H -0.20 0.33 -0.71 -0.55 8.46 7.33 3ilzA1 ARG 266 HA -0.47 0.13 0.76 -0.75 4.34 4.01 3ilzA1 ARG 266 HB2 -0.36 0.17 0.18 -0.04 1.90 1.84 3ilzA1 ARG 266 HB3 -0.68 -0.15 0.13 -0.04 1.80 1.06 3ilzA1 ARG 266 HG2 -1.77 -0.06 -0.08 -0.04 1.67 -0.28 3ilzA1 ARG 266 HG3 -0.62 0.13 -0.09 -0.04 1.67 1.05 3ilzA1 ARG 266 HD2 -0.40 0.06 -0.05 -0.04 3.22 2.80 3ilzA1 ARG 266 HD3 -0.65 -0.11 -0.07 -0.04 3.22 2.35 3ilzA1 TYR 267 H 0.08 0.46 -0.32 -0.55 8.29 7.96 3ilzA1 TYR 267 HA -0.02 0.14 0.67 -0.75 4.56 4.61 3ilzA1 TYR 267 HB2 -0.10 -0.06 0.12 -0.04 3.06 2.98 3ilzA1 TYR 267 HB3 0.00 0.14 0.03 -0.04 2.98 3.12 3ilzA1 TYR 267 HD2 -0.00 0.04 -0.28 -0.04 7.15 6.87 3ilzA1 TYR 267 HE2 0.24 -0.04 -0.18 -0.04 6.85 6.82 3ilzA1 ASP 268 H -0.46 0.59 0.26 -0.55 8.40 8.24 3ilzA1 ASP 268 HA -0.10 0.26 0.88 -0.75 4.63 4.91 3ilzA1 ASP 268 HB2 0.06 0.17 -0.05 -0.04 2.71 2.85 3ilzA1 ASP 268 HB3 -0.05 -0.09 0.16 -0.04 2.70 2.68 3ilzA1 PRO 269 HA -0.05 0.09 0.29 -0.51 4.44 4.26 3ilzA1 PRO 269 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 3ilzA1 PRO 269 HB3 0.16 0.05 0.07 -0.04 2.02 2.27 3ilzA1 PRO 269 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 3ilzA1 PRO 269 HG3 0.20 0.11 0.03 -0.04 2.03 2.33 3ilzA1 PRO 269 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 3ilzA1 PRO 269 HD3 -0.05 0.44 0.19 -0.04 3.65 4.19 3ilzA1 GLU 270 H -0.04 0.09 -0.24 -0.55 8.60 7.86 3ilzA1 GLU 270 HA 0.02 0.11 0.33 -0.75 4.29 4.00 3ilzA1 GLU 270 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 3ilzA1 GLU 270 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 3ilzA1 GLU 270 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3ilzA1 GLU 270 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3ilzA1 SER 271 H 0.01 0.05 -0.13 -0.55 8.46 7.85 3ilzA1 SER 271 HA 0.05 0.16 0.65 -0.75 4.49 4.60 3ilzA1 SER 271 HB2 0.29 0.01 0.02 -0.04 3.95 4.23 3ilzA1 SER 271 HB3 0.19 -0.02 -0.01 -0.04 3.93 4.06 3ilzA1 ASP 272 H -0.02 0.20 -0.40 -0.55 8.40 7.64 3ilzA1 ASP 272 HA 0.15 0.04 0.26 -0.75 4.63 4.32 3ilzA1 ASP 272 HB2 0.13 0.08 -0.14 -0.04 2.71 2.74 3ilzA1 ASP 272 HB3 0.13 0.09 0.14 -0.04 2.70 3.02 3ilzA1 THR 273 H 0.01 0.19 -0.03 -0.55 8.28 7.90 3ilzA1 THR 273 HA 0.47 0.24 0.98 -0.75 4.39 5.33 3ilzA1 THR 273 HB 0.16 0.07 0.02 -0.04 4.32 4.52 3ilzA1 THR 273 HG23 0.38 0.01 -0.41 -0.04 1.22 1.17 3ilzA1 LEU 274 H 0.14 0.36 0.23 -0.55 8.37 8.55 3ilzA1 LEU 274 HA -0.07 0.24 0.64 -0.75 4.35 4.40 3ilzA1 LEU 274 HB2 -0.26 -0.08 -0.02 -0.04 1.64 1.24 3ilzA1 LEU 274 HB3 -0.24 0.08 -0.12 -0.04 1.64 1.32 3ilzA1 LEU 274 HG -1.86 -0.08 -0.17 -0.04 1.64 -0.52 3ilzA1 LEU 274 HD13 -0.57 -0.02 -0.21 -0.04 0.93 0.08 3ilzA1 LEU 274 HD23 -0.27 0.04 -0.20 -0.04 0.89 0.41 3ilzA1 THR 275 H -0.10 0.35 0.02 -0.55 8.28 8.01 3ilzA1 THR 275 HA -0.03 0.30 0.94 -0.75 4.39 4.84 3ilzA1 THR 275 HB -0.14 0.05 0.02 -0.04 4.32 4.21 3ilzA1 THR 275 HG23 0.02 -0.04 -0.43 -0.04 1.22 0.73 3ilzA1 LEU 276 H -0.05 0.77 0.25 -0.55 8.37 8.79 3ilzA1 LEU 276 HA -0.12 0.19 0.87 -0.75 4.35 4.53 3ilzA1 LEU 276 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.57 3ilzA1 LEU 276 HB3 -0.12 0.01 -0.00 -0.04 1.64 1.48 3ilzA1 LEU 276 HG -0.09 0.11 -0.10 -0.04 1.64 1.52 3ilzA1 LEU 276 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.46 3ilzA1 LEU 276 HD23 -0.18 0.01 -0.25 -0.04 0.89 0.43 3ilzA1 SER 277 H -0.09 0.21 0.13 -0.55 8.46 8.15 3ilzA1 SER 277 HA -0.07 0.07 0.29 -0.75 4.49 4.03 3ilzA1 SER 277 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 3ilzA1 SER 277 HB3 -0.04 0.02 0.20 -0.04 3.93 4.08 3ilzA1 GLY 278 H -0.09 0.05 -0.68 -0.55 8.43 7.16 3ilzA1 GLY 278 HA2 -0.08 0.02 0.14 -0.51 4.01 3.58 3ilzA1 GLY 278 HA3 -0.05 0.21 0.31 -0.51 4.01 3.97 3ilzA1 GLU 279 H -0.02 0.37 -0.27 -0.55 8.60 8.12 3ilzA1 GLU 279 HA 0.02 0.11 0.84 -0.75 4.29 4.51 3ilzA1 GLU 279 HB2 0.01 -0.11 0.08 -0.04 2.09 2.02 3ilzA1 GLU 279 HB3 0.00 0.11 -0.19 -0.04 1.99 1.87 3ilzA1 GLU 279 HG2 -0.01 0.17 -0.06 -0.04 2.34 2.40 3ilzA1 GLU 279 HG3 0.00 -0.04 -0.12 -0.04 2.34 2.14 3ilzA1 MET 280 H -0.01 0.44 0.21 -0.55 8.47 8.56 3ilzA1 MET 280 HA -0.01 0.40 1.08 -0.75 4.52 5.24 3ilzA1 MET 280 HB2 0.04 0.02 -0.03 -0.04 2.15 2.13 3ilzA1 MET 280 HB3 0.04 -0.05 0.14 -0.04 2.03 2.11 3ilzA1 MET 280 HG2 0.10 -0.04 -0.46 -0.04 2.63 2.19 3ilzA1 MET 280 HG3 0.08 0.06 -0.08 -0.04 2.56 2.58 3ilzA1 MET 280 HE3 0.07 0.02 -0.09 -0.04 2.10 2.06 3ilzA1 ALA 281 H -0.13 0.66 0.20 -0.55 8.40 8.58 3ilzA1 ALA 281 HA -0.05 0.34 0.92 -0.75 4.34 4.80 3ilzA1 ALA 281 HB3 -0.53 -0.02 -0.09 -0.04 1.41 0.73 3ilzA1 VAL 282 H 0.09 0.70 0.36 -0.55 8.24 8.84 3ilzA1 VAL 282 HA 0.21 0.14 1.04 -0.75 4.13 4.76 3ilzA1 VAL 282 HB 0.25 -0.05 0.01 -0.04 2.12 2.29 3ilzA1 VAL 282 HG13 0.22 0.02 -0.28 -0.04 0.97 0.90 3ilzA1 VAL 282 HG23 0.09 0.02 -0.09 -0.04 0.95 0.93 3ilzA1 LYS 283 H 0.21 0.13 0.20 -0.55 8.42 8.39 3ilzA1 LYS 283 HA 0.23 0.38 0.89 -0.75 4.32 5.07 3ilzA1 LYS 283 HB2 0.09 -0.14 0.10 -0.04 1.87 1.88 3ilzA1 LYS 283 HB3 0.04 -0.01 0.18 -0.04 1.79 1.96 3ilzA1 LYS 283 HG2 0.19 -0.04 0.01 -0.04 1.46 1.58 3ilzA1 LYS 283 HG3 0.09 0.02 0.05 -0.04 1.46 1.58 3ilzA1 LYS 283 HD2 0.08 -0.02 0.09 -0.04 1.69 1.80 3ilzA1 LYS 283 HD3 0.19 0.14 -0.08 -0.04 1.68 1.89 3ilzA1 LYS 283 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.95 3ilzA1 LYS 283 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 3ilzA1 ARG 284 H -0.33 0.33 0.20 -0.55 8.46 8.10 3ilzA1 ARG 284 HA -0.61 0.08 0.31 -0.75 4.34 3.37 3ilzA1 ARG 284 HB2 -0.29 -0.03 0.14 -0.04 1.90 1.67 3ilzA1 ARG 284 HB3 -0.38 0.00 -0.02 -0.04 1.80 1.36 3ilzA1 ARG 284 HG2 -1.72 0.01 0.01 -0.04 1.67 -0.06 3ilzA1 ARG 284 HG3 -1.21 0.08 0.14 -0.04 1.67 0.64 3ilzA1 ARG 284 HD2 -0.22 0.01 0.06 -0.04 3.22 3.03 3ilzA1 ARG 284 HD3 -0.25 -0.02 0.01 -0.04 3.22 2.92 3ilzA1 GLU 285 H -0.06 0.14 -0.10 -0.55 8.60 8.03 3ilzA1 GLU 285 HA 0.00 0.06 0.38 -0.75 4.29 3.97 3ilzA1 GLU 285 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3ilzA1 GLU 285 HB3 0.02 0.00 0.05 -0.04 1.99 2.01 3ilzA1 GLU 285 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 3ilzA1 GLU 285 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 3ilzA1 GLN 286 H 0.09 0.09 -0.27 -0.55 8.47 7.83 3ilzA1 GLN 286 HA 0.12 0.13 0.52 -0.75 4.36 4.38 3ilzA1 GLN 286 HB2 0.21 0.01 0.16 -0.04 2.15 2.49 3ilzA1 GLN 286 HB3 0.24 0.00 -0.01 -0.04 2.02 2.20 3ilzA1 GLN 286 HG2 0.08 0.32 0.13 -0.04 2.40 2.88 3ilzA1 GLN 286 HG3 0.09 -0.13 0.05 -0.04 2.39 2.36 3ilzA1 GLN 286 HE21 0.10 0.33 -0.24 -0.04 6.97 7.12 3ilzA1 GLN 286 HE22 0.06 0.34 -0.01 -0.04 7.69 8.05 3ilzA1 LEU 287 H 0.20 0.50 -0.10 -0.55 8.37 8.42 3ilzA1 LEU 287 HA 0.19 0.07 0.41 -0.75 4.35 4.28 3ilzA1 LEU 287 HB2 0.12 0.02 -0.02 -0.04 1.64 1.72 3ilzA1 LEU 287 HB3 0.22 0.05 0.01 -0.04 1.64 1.87 3ilzA1 LEU 287 HG -0.01 -0.07 -0.16 -0.04 1.64 1.36 3ilzA1 LEU 287 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.31 3ilzA1 LEU 287 HD23 0.01 0.01 -0.10 -0.04 0.89 0.78 3ilzA1 LYS 288 H 0.10 0.65 -0.11 -0.55 8.42 8.50 3ilzA1 LYS 288 HA 0.09 0.01 0.54 -0.75 4.32 4.21 3ilzA1 LYS 288 HB2 0.04 -0.00 0.07 -0.04 1.87 1.93 3ilzA1 LYS 288 HB3 0.04 0.07 0.17 -0.04 1.79 2.04 3ilzA1 LYS 288 HG2 0.05 0.05 -0.24 -0.04 1.46 1.27 3ilzA1 LYS 288 HG3 0.05 -0.12 -0.06 -0.04 1.46 1.29 3ilzA1 LYS 288 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 3ilzA1 LYS 288 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 3ilzA1 LYS 288 HE2 0.02 0.04 -0.07 -0.04 2.99 2.93 3ilzA1 LYS 288 HE3 0.03 -0.11 -0.18 -0.04 2.99 2.69 3ilzA1 ASN 289 H 0.11 0.73 -0.01 -0.55 8.53 8.81 3ilzA1 ASN 289 HA 0.08 0.17 0.43 -0.75 4.76 4.69 3ilzA1 ASN 289 HB2 0.08 0.23 0.18 -0.04 2.88 3.33 3ilzA1 ASN 289 HB3 0.06 -0.25 -0.08 -0.04 2.79 2.48 3ilzA1 ASN 289 HD21 0.03 -0.10 0.02 -0.04 7.03 6.93 3ilzA1 ASN 289 HD22 0.04 0.55 0.15 -0.04 7.74 8.44 3ilzA1 GLY 290 H 0.26 0.52 -0.29 -0.55 8.43 8.37 3ilzA1 GLY 290 HA2 0.14 -0.07 0.49 -0.51 4.01 4.06 3ilzA1 GLY 290 HA3 0.37 0.09 0.25 -0.51 4.01 4.21 3ilzA1 GLY 291 H 0.22 0.24 -0.65 -0.55 8.43 7.69 3ilzA1 GLY 291 HA2 0.24 0.01 0.18 -0.51 4.01 3.93 3ilzA1 GLY 291 HA3 0.45 0.21 0.86 -0.51 4.01 5.01 3ilzA1 LEU 292 H 0.17 0.38 0.06 -0.55 8.37 8.44 3ilzA1 LEU 292 HA 0.15 0.16 0.43 -0.75 4.35 4.33 3ilzA1 LEU 292 HB2 0.07 0.21 0.01 -0.04 1.64 1.88 3ilzA1 LEU 292 HB3 0.07 -0.20 -0.08 -0.04 1.64 1.39 3ilzA1 LEU 292 HG 0.00 0.03 -0.09 -0.04 1.64 1.54 3ilzA1 LEU 292 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.68 3ilzA1 LEU 292 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 3ilzA1 GLY 293 H 0.11 0.50 0.03 -0.55 8.43 8.52 3ilzA1 GLY 293 HA2 0.07 0.10 0.31 -0.51 4.01 3.98 3ilzA1 GLY 293 HA3 0.07 0.04 0.42 -0.51 4.01 4.03 3ilzA1 VAL 294 H 0.05 0.19 0.21 -0.55 8.24 8.14 3ilzA1 VAL 294 HA 0.03 0.00 0.40 -0.75 4.13 3.81 3ilzA1 VAL 294 HB 0.02 0.01 0.09 -0.04 2.12 2.21 3ilzA1 VAL 294 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 3ilzA1 VAL 294 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 3ilzA1 VAL 295 H 0.06 0.50 -0.23 -0.55 8.24 8.02 3ilzA1 VAL 295 HA 0.03 0.07 0.48 -0.75 4.13 3.96 3ilzA1 VAL 295 HB 0.07 0.04 0.08 -0.04 2.12 2.28 3ilzA1 VAL 295 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.94 3ilzA1 VAL 295 HG23 0.07 0.01 0.12 -0.04 0.95 1.11 3ilzA1 SER 296 H 0.07 0.43 -0.47 -0.55 8.46 7.94 3ilzA1 SER 296 HA 0.10 0.06 0.34 -0.75 4.49 4.24 3ilzA1 SER 296 HB2 0.10 0.01 -0.34 -0.04 3.95 3.68 3ilzA1 SER 296 HB3 0.08 0.16 0.01 -0.04 3.93 4.14 3ilzA1 ASP 297 H 0.06 0.22 -0.19 -0.55 8.40 7.94 3ilzA1 ASP 297 HA 0.07 -0.01 0.36 -0.75 4.63 4.30 3ilzA1 ASP 297 HB2 0.03 0.17 0.11 -0.04 2.71 2.98 3ilzA1 ASP 297 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 3ilzA1 ALA 298 H 0.04 0.42 -0.33 -0.55 8.40 7.98 3ilzA1 ALA 298 HA 0.00 0.01 0.41 -0.75 4.34 4.01 3ilzA1 ALA 298 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 3ilzA1 ILE 299 H 0.03 0.53 -0.10 -0.55 8.25 8.16 3ilzA1 ILE 299 HA -0.08 0.07 0.51 -0.75 4.18 3.93 3ilzA1 ILE 299 HB -0.06 0.03 0.09 -0.04 1.89 1.91 3ilzA1 ILE 299 HG12 -0.08 -0.02 0.01 -0.04 1.49 1.35 3ilzA1 ILE 299 HG13 -0.03 0.22 0.08 -0.04 1.21 1.44 3ilzA1 ILE 299 HG23 -0.18 -0.00 -0.07 -0.04 0.93 0.64 3ilzA1 ILE 299 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 3ilzA1 PHE 300 H 0.20 0.57 -0.12 -0.55 8.34 8.44 3ilzA1 PHE 300 HA -0.10 0.04 0.40 -0.75 4.62 4.20 3ilzA1 PHE 300 HB2 -0.03 0.10 0.12 -0.04 3.15 3.30 3ilzA1 PHE 300 HB3 -0.07 -0.02 -0.08 -0.04 3.06 2.85 3ilzA1 PHE 300 HD2 0.06 0.13 -0.09 -0.04 7.28 7.35 3ilzA1 PHE 300 HE2 0.14 0.06 -0.28 -0.04 7.38 7.26 3ilzA1 PHE 300 HZ 0.10 0.21 -0.14 -0.04 7.32 7.44 3ilzA1 GLU 301 H 0.05 0.59 -0.16 -0.55 8.60 8.53 3ilzA1 GLU 301 HA -0.05 -0.00 0.43 -0.75 4.29 3.91 3ilzA1 GLU 301 HB2 -0.01 0.12 0.16 -0.04 2.09 2.31 3ilzA1 GLU 301 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.89 3ilzA1 GLU 301 HG2 0.02 0.12 0.05 -0.04 2.34 2.49 3ilzA1 GLU 301 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 3ilzA1 LEU 302 H -0.07 0.50 -0.24 -0.55 8.37 8.01 3ilzA1 LEU 302 HA -0.10 -0.01 0.44 -0.75 4.35 3.93 3ilzA1 LEU 302 HB2 -0.09 0.01 0.09 -0.04 1.64 1.60 3ilzA1 LEU 302 HB3 -0.11 0.12 0.18 -0.04 1.64 1.79 3ilzA1 LEU 302 HG -0.14 0.00 -0.28 -0.04 1.64 1.17 3ilzA1 LEU 302 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 3ilzA1 LEU 302 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.65 3ilzA1 GLY 303 H -0.17 0.62 -0.09 -0.55 8.43 8.24 3ilzA1 GLY 303 HA2 -0.09 0.07 0.38 -0.51 4.01 3.86 3ilzA1 GLY 303 HA3 -0.18 0.03 0.39 -0.51 4.01 3.74 3ilzA1 LYS 304 H -0.41 0.67 -0.10 -0.55 8.42 8.03 3ilzA1 LYS 304 HA -0.29 -0.01 0.39 -0.75 4.32 3.66 3ilzA1 LYS 304 HB2 -0.17 0.10 0.15 -0.04 1.87 1.91 3ilzA1 LYS 304 HB3 -0.08 -0.06 -0.02 -0.04 1.79 1.59 3ilzA1 LYS 304 HG2 -0.80 -0.06 -0.01 -0.04 1.46 0.55 3ilzA1 LYS 304 HG3 -0.47 0.15 -0.01 -0.04 1.46 1.08 3ilzA1 LYS 304 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.55 3ilzA1 LYS 304 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 3ilzA1 LYS 304 HE2 0.31 0.00 -0.02 -0.04 2.99 3.25 3ilzA1 LYS 304 HE3 0.19 -0.01 -0.04 -0.04 2.99 3.09 3ilzA1 SER 305 H -0.08 0.54 -0.20 -0.55 8.46 8.17 3ilzA1 SER 305 HA 0.07 -0.00 0.45 -0.75 4.49 4.25 3ilzA1 SER 305 HB2 0.00 -0.03 0.10 -0.04 3.95 3.97 3ilzA1 SER 305 HB3 -0.05 0.00 0.15 -0.04 3.93 3.98 3ilzA1 LEU 306 H -0.06 0.58 -0.17 -0.55 8.37 8.18 3ilzA1 LEU 306 HA -0.13 -0.02 0.39 -0.75 4.35 3.84 3ilzA1 LEU 306 HB2 -0.06 0.20 0.07 -0.04 1.64 1.81 3ilzA1 LEU 306 HB3 -0.06 -0.10 0.01 -0.04 1.64 1.45 3ilzA1 LEU 306 HG -0.23 0.18 0.01 -0.04 1.64 1.56 3ilzA1 LEU 306 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 3ilzA1 LEU 306 HD23 -0.66 -0.03 -0.04 -0.04 0.89 0.12 3ilzA1 SER 307 H 0.12 0.41 -0.34 -0.55 8.46 8.11 3ilzA1 SER 307 HA 0.18 0.05 0.40 -0.75 4.49 4.36 3ilzA1 SER 307 HB2 0.17 0.07 0.12 -0.04 3.95 4.26 3ilzA1 SER 307 HB3 0.17 -0.09 0.04 -0.04 3.93 4.02 3ilzA1 ALA 308 H 0.20 0.30 -0.24 -0.55 8.40 8.12 3ilzA1 ALA 308 HA 0.13 0.05 0.39 -0.75 4.34 4.16 3ilzA1 ALA 308 HB3 0.08 0.01 0.07 -0.04 1.41 1.54 3ilzA1 PHE 309 H 0.49 0.41 -0.41 -0.55 8.34 8.28 3ilzA1 PHE 309 HA 0.28 0.05 0.54 -0.75 4.62 4.73 3ilzA1 PHE 309 HB2 0.07 0.18 0.10 -0.04 3.15 3.47 3ilzA1 PHE 309 HB3 0.17 -0.10 -0.03 -0.04 3.06 3.06 3ilzA1 PHE 309 HD2 -0.44 0.03 0.00 -0.04 7.28 6.83 3ilzA1 PHE 309 HE2 -0.31 -0.01 -0.17 -0.04 7.38 6.85 3ilzA1 PHE 309 HZ -0.17 -0.02 -0.13 -0.04 7.32 6.96 3ilzA1 ASN 310 H 0.28 0.41 -0.20 -0.55 8.53 8.46 3ilzA1 ASN 310 HA 0.21 0.07 0.34 -0.75 4.76 4.62 3ilzA1 ASN 310 HB2 0.26 0.09 -0.13 -0.04 2.88 3.06 3ilzA1 ASN 310 HB3 0.17 -0.07 0.15 -0.04 2.79 3.00 3ilzA1 ASN 310 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.02 3ilzA1 ASN 310 HD22 0.14 -0.05 -0.09 -0.04 7.74 7.70 3ilzA1 LEU 311 H 0.25 0.10 -0.12 -0.55 8.37 8.05 3ilzA1 LEU 311 HA 0.38 0.02 0.39 -0.75 4.35 4.39 3ilzA1 LEU 311 HB2 0.12 0.03 0.02 -0.04 1.64 1.77 3ilzA1 LEU 311 HB3 0.17 -0.06 -0.02 -0.04 1.64 1.69 3ilzA1 LEU 311 HG 0.18 0.04 -0.05 -0.04 1.64 1.77 3ilzA1 LEU 311 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 3ilzA1 LEU 311 HD23 0.37 0.01 -0.08 -0.04 0.89 1.14 3ilzA1 ASP 312 H 0.29 0.01 0.21 -0.55 8.40 8.36 3ilzA1 ASP 312 HA 0.15 0.32 0.89 -0.75 4.63 5.24 3ilzA1 ASP 312 HB2 0.16 -0.06 0.22 -0.04 2.71 2.99 3ilzA1 ASP 312 HB3 0.18 0.19 0.10 -0.04 2.70 3.13 3ilzA1 ASP 313 H 0.11 0.21 0.15 -0.55 8.40 8.33 3ilzA1 ASP 313 HA 0.13 0.15 0.36 -0.75 4.63 4.51 3ilzA1 ASP 313 HB2 0.09 -0.05 0.13 -0.04 2.71 2.84 3ilzA1 ASP 313 HB3 0.13 0.07 0.01 -0.04 2.70 2.88 3ilzA1 THR 314 H 0.07 0.09 -0.14 -0.55 8.28 7.75 3ilzA1 THR 314 HA -0.11 0.12 0.49 -0.75 4.39 4.13 3ilzA1 THR 314 HB -0.22 -0.02 0.04 -0.04 4.32 4.08 3ilzA1 THR 314 HG23 -0.89 0.02 -0.14 -0.04 1.22 0.17 3ilzA1 GLU 315 H 0.11 0.07 -0.24 -0.55 8.60 8.00 3ilzA1 GLU 315 HA -0.06 0.05 0.38 -0.75 4.29 3.92 3ilzA1 GLU 315 HB2 0.28 -0.01 0.16 -0.04 2.09 2.47 3ilzA1 GLU 315 HB3 0.40 0.06 0.01 -0.04 1.99 2.42 3ilzA1 GLU 315 HG2 0.78 0.04 -0.00 -0.04 2.34 3.12 3ilzA1 GLU 315 HG3 0.61 -0.08 -0.01 -0.04 2.34 2.81 3ilzA1 VAL 316 H -0.04 0.48 -0.21 -0.55 8.24 7.92 3ilzA1 VAL 316 HA -0.18 0.04 0.42 -0.75 4.13 3.66 3ilzA1 VAL 316 HB -0.26 0.07 0.06 -0.04 2.12 1.95 3ilzA1 VAL 316 HG13 -0.46 0.00 -0.16 -0.04 0.97 0.31 3ilzA1 VAL 316 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 3ilzA1 ALA 317 H -0.29 0.52 -0.19 -0.55 8.40 7.89 3ilzA1 ALA 317 HA -0.53 0.04 0.35 -0.75 4.34 3.45 3ilzA1 ALA 317 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 3ilzA1 LEU 318 H -0.39 0.62 -0.16 -0.55 8.37 7.89 3ilzA1 LEU 318 HA -0.32 0.01 0.47 -0.75 4.35 3.76 3ilzA1 LEU 318 HB2 -1.33 0.07 0.10 -0.04 1.64 0.44 3ilzA1 LEU 318 HB3 -0.86 -0.04 0.00 -0.04 1.64 0.70 3ilzA1 LEU 318 HG -0.32 0.15 0.03 -0.04 1.64 1.46 3ilzA1 LEU 318 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.52 3ilzA1 LEU 318 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 3ilzA1 LEU 319 H -0.42 0.60 -0.14 -0.55 8.37 7.86 3ilzA1 LEU 319 HA 0.08 -0.02 0.48 -0.75 4.35 4.13 3ilzA1 LEU 319 HB2 -0.15 0.18 0.19 -0.04 1.64 1.82 3ilzA1 LEU 319 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 3ilzA1 LEU 319 HG 0.31 0.04 0.04 -0.04 1.64 2.00 3ilzA1 LEU 319 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 3ilzA1 LEU 319 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.96 3ilzA1 GLN 320 H -0.29 0.56 -0.23 -0.55 8.47 7.96 3ilzA1 GLN 320 HA -0.18 -0.01 0.32 -0.75 4.36 3.74 3ilzA1 GLN 320 HB2 -0.56 0.15 0.13 -0.04 2.15 1.82 3ilzA1 GLN 320 HB3 -0.52 -0.04 -0.03 -0.04 2.02 1.39 3ilzA1 GLN 320 HG2 -0.36 -0.07 0.01 -0.04 2.40 1.93 3ilzA1 GLN 320 HG3 -0.44 0.22 0.04 -0.04 2.39 2.17 3ilzA1 GLN 320 HE21 -0.91 0.01 -0.07 -0.04 6.97 5.96 3ilzA1 GLN 320 HE22 -1.97 0.03 -0.04 -0.04 7.69 5.67 3ilzA1 ALA 321 H -0.17 0.51 -0.14 -0.55 8.40 8.05 3ilzA1 ALA 321 HA -0.16 0.01 0.42 -0.75 4.34 3.86 3ilzA1 ALA 321 HB3 -0.90 0.00 0.08 -0.04 1.41 0.55 3ilzA1 VAL 322 H -0.10 0.60 -0.18 -0.55 8.24 8.00 3ilzA1 VAL 322 HA 0.05 0.01 0.47 -0.75 4.13 3.90 3ilzA1 VAL 322 HB 0.09 0.12 0.13 -0.04 2.12 2.42 3ilzA1 VAL 322 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 3ilzA1 VAL 322 HG23 0.25 0.01 -0.05 -0.04 0.95 1.12 3ilzA1 LEU 323 H -0.04 0.55 -0.15 -0.55 8.37 8.19 3ilzA1 LEU 323 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3ilzA1 LEU 323 HB2 -0.06 0.10 0.10 -0.04 1.64 1.74 3ilzA1 LEU 323 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 3ilzA1 LEU 323 HG -0.05 0.13 0.02 -0.04 1.64 1.70 3ilzA1 LEU 323 HD13 -0.10 -0.04 -0.20 -0.04 0.93 0.54 3ilzA1 LEU 323 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 3ilzA1 LEU 324 H -0.03 0.54 -0.20 -0.55 8.37 8.13 3ilzA1 LEU 324 HA 0.01 0.04 0.35 -0.75 4.35 3.99 3ilzA1 LEU 324 HB2 -0.01 0.00 0.05 -0.04 1.64 1.65 3ilzA1 LEU 324 HB3 -0.03 0.06 0.15 -0.04 1.64 1.77 3ilzA1 LEU 324 HG 0.08 -0.03 -0.31 -0.04 1.64 1.33 3ilzA1 LEU 324 HD13 -0.14 0.01 -0.10 -0.04 0.93 0.66 3ilzA1 LEU 324 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.47 3ilzA1 MET 325 H 0.02 0.53 -0.22 -0.55 8.47 8.25 3ilzA1 MET 325 HA 0.09 0.07 0.45 -0.75 4.52 4.39 3ilzA1 MET 325 HB2 0.11 0.02 0.15 -0.04 2.15 2.39 3ilzA1 MET 325 HB3 0.12 -0.05 0.10 -0.04 2.03 2.15 3ilzA1 MET 325 HG2 0.02 0.18 0.03 -0.04 2.63 2.81 3ilzA1 MET 325 HG3 0.22 -0.12 -0.10 -0.04 2.56 2.51 3ilzA1 MET 325 HE3 0.12 0.01 -0.13 -0.04 2.10 2.06 3ilzA1 SER 326 H 0.05 0.53 -0.10 -0.55 8.46 8.40 3ilzA1 SER 326 HA 0.04 0.08 0.81 -0.75 4.49 4.67 3ilzA1 SER 326 HB2 0.02 0.14 -0.07 -0.04 3.95 4.00 3ilzA1 SER 326 HB3 0.03 0.18 0.00 -0.04 3.93 4.10 3ilzA1 THR 327 H 0.03 0.15 0.10 -0.55 8.28 8.01 3ilzA1 THR 327 HA 0.02 0.24 0.88 -0.75 4.39 4.78 3ilzA1 THR 327 HB 0.01 0.00 0.18 -0.04 4.32 4.48 3ilzA1 THR 327 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 3ilzA1 ASP 328 H 0.02 0.08 -0.26 -0.55 8.40 7.69 3ilzA1 ASP 328 HA 0.01 0.09 0.60 -0.75 4.63 4.58 3ilzA1 ASP 328 HB2 0.01 0.00 0.10 -0.04 2.71 2.77 3ilzA1 ASP 328 HB3 0.01 0.09 0.14 -0.04 2.70 2.90 3ilzA1 ARG 329 H 0.01 0.54 -0.55 -0.55 8.46 7.91 3ilzA1 ARG 329 HA 0.01 0.15 0.69 -0.75 4.34 4.44 3ilzA1 ARG 329 HB2 0.02 -0.05 -0.14 -0.04 1.90 1.68 3ilzA1 ARG 329 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 3ilzA1 ARG 329 HG2 0.02 0.11 -0.07 -0.04 1.67 1.69 3ilzA1 ARG 329 HG3 0.02 0.11 -0.02 -0.04 1.67 1.74 3ilzA1 ARG 329 HD2 0.02 -0.33 -0.83 -0.04 3.22 2.05 3ilzA1 ARG 329 HD3 0.03 0.11 -0.17 -0.04 3.22 3.15 3ilzA1 SER 330 H 0.01 0.19 0.13 -0.55 8.46 8.23 3ilzA1 SER 330 HA 0.00 0.15 0.88 -0.75 4.49 4.77 3ilzA1 SER 330 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 3ilzA1 SER 330 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 3ilzA1 GLY 331 H 0.00 0.15 0.16 -0.55 8.43 8.19 3ilzA1 GLY 331 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 3ilzA1 GLY 331 HA3 -0.00 0.13 0.35 -0.51 4.01 3.97 3ilzA1 LEU 332 H 0.00 0.11 -0.29 -0.55 8.37 7.64 3ilzA1 LEU 332 HA -0.01 0.05 0.52 -0.75 4.35 4.16 3ilzA1 LEU 332 HB2 0.00 0.02 0.02 -0.04 1.64 1.65 3ilzA1 LEU 332 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 3ilzA1 LEU 332 HG 0.01 0.04 -0.21 -0.04 1.64 1.43 3ilzA1 LEU 332 HD13 0.01 0.04 0.03 -0.04 0.93 0.98 3ilzA1 LEU 332 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 3ilzA1 LEU 333 H -0.02 0.10 0.11 -0.55 8.37 8.02 3ilzA1 LEU 333 HA -0.01 0.16 0.57 -0.75 4.35 4.32 3ilzA1 LEU 333 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 3ilzA1 LEU 333 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 3ilzA1 LEU 333 HG -0.02 0.05 0.02 -0.04 1.64 1.65 3ilzA1 LEU 333 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 3ilzA1 LEU 333 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3ilzA1 VAL 335 HA 0.01 -0.00 0.26 -0.75 4.13 3.64 3ilzA1 VAL 335 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3ilzA1 VAL 335 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3ilzA1 VAL 335 HG23 0.00 0.04 -0.30 -0.04 0.95 0.66 3ilzA1 ASP 336 H 0.00 0.27 0.18 -0.55 8.40 8.30 3ilzA1 ASP 336 HA 0.01 0.08 0.39 -0.75 4.63 4.35 3ilzA1 ASP 336 HB2 0.00 0.01 0.12 -0.04 2.71 2.79 3ilzA1 ASP 336 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 3ilzA1 LYS 337 H 0.00 0.19 -0.11 -0.55 8.42 7.94 3ilzA1 LYS 337 HA 0.00 0.06 0.41 -0.75 4.32 4.04 3ilzA1 LYS 337 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 3ilzA1 LYS 337 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.79 3ilzA1 LYS 337 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 3ilzA1 LYS 337 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 3ilzA1 LYS 337 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3ilzA1 LYS 337 HD3 -0.02 0.06 -0.07 -0.04 1.68 1.61 3ilzA1 LYS 337 HE2 -0.02 0.07 -0.06 -0.04 2.99 2.94 3ilzA1 LYS 337 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 3ilzA1 ILE 338 H 0.01 0.14 -0.37 -0.55 8.25 7.49 3ilzA1 ILE 338 HA 0.04 0.09 0.34 -0.75 4.18 3.90 3ilzA1 ILE 338 HB 0.02 0.08 0.03 -0.04 1.89 1.97 3ilzA1 ILE 338 HG12 0.03 0.07 -0.03 -0.04 1.49 1.52 3ilzA1 ILE 338 HG13 0.00 -0.12 -0.03 -0.04 1.21 1.03 3ilzA1 ILE 338 HG23 0.05 0.04 -0.36 -0.04 0.93 0.63 3ilzA1 ILE 338 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 3ilzA1 GLU 339 H 0.02 0.56 -0.13 -0.55 8.60 8.51 3ilzA1 GLU 339 HA 0.04 0.07 0.47 -0.75 4.29 4.12 3ilzA1 GLU 339 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 3ilzA1 GLU 339 HB3 0.02 0.00 0.17 -0.04 1.99 2.14 3ilzA1 GLU 339 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 3ilzA1 GLU 339 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 3ilzA1 LYS 340 H 0.02 0.59 -0.14 -0.55 8.42 8.33 3ilzA1 LYS 340 HA 0.02 -0.01 0.48 -0.75 4.32 4.05 3ilzA1 LYS 340 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 3ilzA1 LYS 340 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 3ilzA1 LYS 340 HG2 0.01 0.16 0.08 -0.04 1.46 1.67 3ilzA1 LYS 340 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 3ilzA1 LYS 340 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3ilzA1 LYS 340 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3ilzA1 LYS 340 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3ilzA1 LYS 340 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3ilzA1 SER 341 H 0.04 0.57 -0.18 -0.55 8.46 8.34 3ilzA1 SER 341 HA -0.01 -0.04 0.53 -0.75 4.49 4.21 3ilzA1 SER 341 HB2 0.05 -0.01 0.09 -0.04 3.95 4.04 3ilzA1 SER 341 HB3 0.09 0.18 0.16 -0.04 3.93 4.32 3ilzA1 GLN 342 H 0.09 0.66 -0.02 -0.55 8.47 8.65 3ilzA1 GLN 342 HA 0.21 0.02 0.49 -0.75 4.36 4.32 3ilzA1 GLN 342 HB2 0.09 0.40 0.28 -0.04 2.15 2.88 3ilzA1 GLN 342 HB3 0.08 -0.05 0.15 -0.04 2.02 2.16 3ilzA1 GLN 342 HG2 0.11 -0.19 0.02 -0.04 2.40 2.30 3ilzA1 GLN 342 HG3 0.09 0.09 0.13 -0.04 2.39 2.66 3ilzA1 GLN 342 HE21 0.03 -0.16 -0.01 -0.04 6.97 6.79 3ilzA1 GLN 342 HE22 0.05 0.46 -0.02 -0.04 7.69 8.14 3ilzA1 GLU 343 H 0.06 0.61 -0.17 -0.55 8.60 8.55 3ilzA1 GLU 343 HA 0.07 -0.00 0.47 -0.75 4.29 4.07 3ilzA1 GLU 343 HB2 0.03 0.11 0.19 -0.04 2.09 2.37 3ilzA1 GLU 343 HB3 0.03 -0.09 0.03 -0.04 1.99 1.92 3ilzA1 GLU 343 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 3ilzA1 GLU 343 HG3 0.04 0.19 0.09 -0.04 2.34 2.62 3ilzA1 ALA 344 H 0.01 0.56 -0.16 -0.55 8.40 8.26 3ilzA1 ALA 344 HA -0.05 -0.04 0.47 -0.75 4.34 3.98 3ilzA1 ALA 344 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 3ilzA1 TYR 345 H 0.05 0.72 -0.03 -0.55 8.29 8.47 3ilzA1 TYR 345 HA 0.01 -0.04 0.48 -0.75 4.56 4.26 3ilzA1 TYR 345 HB2 0.05 0.17 0.11 -0.04 3.06 3.35 3ilzA1 TYR 345 HB3 0.06 -0.02 -0.06 -0.04 2.98 2.92 3ilzA1 TYR 345 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.08 3ilzA1 TYR 345 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 3ilzA1 LEU 346 H 0.18 0.64 -0.19 -0.55 8.37 8.46 3ilzA1 LEU 346 HA 0.41 0.02 0.36 -0.75 4.35 4.38 3ilzA1 LEU 346 HB2 0.15 0.12 0.20 -0.04 1.64 2.07 3ilzA1 LEU 346 HB3 0.26 -0.08 -0.02 -0.04 1.64 1.75 3ilzA1 LEU 346 HG 0.20 0.09 0.05 -0.04 1.64 1.94 3ilzA1 LEU 346 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.92 3ilzA1 LEU 346 HD23 0.27 -0.02 0.00 -0.04 0.89 1.10 3ilzA1 LEU 347 H 0.02 0.61 -0.09 -0.55 8.37 8.36 3ilzA1 LEU 347 HA -0.28 0.02 0.52 -0.75 4.35 3.86 3ilzA1 LEU 347 HB2 -0.07 0.08 0.14 -0.04 1.64 1.74 3ilzA1 LEU 347 HB3 -0.11 0.06 0.13 -0.04 1.64 1.68 3ilzA1 LEU 347 HG -0.48 -0.05 -0.09 -0.04 1.64 0.98 3ilzA1 LEU 347 HD13 -0.23 -0.01 0.05 -0.04 0.93 0.70 3ilzA1 LEU 347 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 3ilzA1 ALA 348 H -0.06 0.61 -0.11 -0.55 8.40 8.30 3ilzA1 ALA 348 HA -0.12 -0.05 0.48 -0.75 4.34 3.90 3ilzA1 ALA 348 HB3 -0.05 0.03 0.12 -0.04 1.41 1.46 3ilzA1 PHE 349 H 0.16 0.59 -0.27 -0.55 8.34 8.26 3ilzA1 PHE 349 HA 0.03 -0.03 0.37 -0.75 4.62 4.23 3ilzA1 PHE 349 HB2 0.14 0.15 0.10 -0.04 3.15 3.51 3ilzA1 PHE 349 HB3 0.22 0.12 0.16 -0.04 3.06 3.52 3ilzA1 PHE 349 HD2 0.26 -0.02 -0.03 -0.04 7.28 7.45 3ilzA1 PHE 349 HE2 0.23 -0.02 -0.06 -0.04 7.38 7.48 3ilzA1 PHE 349 HZ 0.18 0.03 -0.02 -0.04 7.32 7.46 3ilzA1 GLU 350 H -0.48 0.64 -0.05 -0.55 8.60 8.16 3ilzA1 GLU 350 HA -1.89 -0.03 0.40 -0.75 4.29 2.02 3ilzA1 GLU 350 HB2 -1.35 0.05 0.14 -0.04 2.09 0.88 3ilzA1 GLU 350 HB3 -0.72 0.09 0.16 -0.04 1.99 1.48 3ilzA1 GLU 350 HG2 -0.53 0.02 -0.17 -0.04 2.34 1.62 3ilzA1 GLU 350 HG3 -1.68 -0.08 0.05 -0.04 2.34 0.59 3ilzA1 HIS 351 H -0.37 0.50 -0.29 -0.55 8.41 7.71 3ilzA1 HIS 351 HA -0.17 0.19 0.43 -0.75 4.63 4.33 3ilzA1 HIS 351 HB2 -0.18 0.04 0.07 -0.04 3.26 3.15 3ilzA1 HIS 351 HB3 -0.17 -0.12 -0.47 -0.04 3.20 2.40 3ilzA1 HIS 351 HD2 -0.16 -0.00 -0.14 -0.04 6.97 6.62 3ilzA1 HIS 351 HE1 -0.06 -0.08 -0.04 -0.04 7.75 7.53 3ilzA1 TYR 352 H 0.06 0.54 -0.15 -0.55 8.29 8.18 3ilzA1 TYR 352 HA -0.15 0.01 0.50 -0.75 4.56 4.17 3ilzA1 TYR 352 HB2 -0.18 0.02 0.09 -0.04 3.06 2.96 3ilzA1 TYR 352 HB3 0.13 0.08 0.13 -0.04 2.98 3.29 3ilzA1 TYR 352 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.95 3ilzA1 TYR 352 HE2 0.31 -0.04 -0.03 -0.04 6.85 7.06 3ilzA1 VAL 353 H 0.10 0.64 -0.11 -0.55 8.24 8.31 3ilzA1 VAL 353 HA 0.15 -0.01 0.48 -0.75 4.13 3.99 3ilzA1 VAL 353 HB -0.08 0.15 0.18 -0.04 2.12 2.34 3ilzA1 VAL 353 HG13 0.31 -0.03 -0.10 -0.04 0.97 1.10 3ilzA1 VAL 353 HG23 0.44 0.02 0.01 -0.04 0.95 1.38 3ilzA1 ASN 354 H -0.06 0.51 -0.15 -0.55 8.53 8.28 3ilzA1 ASN 354 HA -0.02 -0.07 0.46 -0.75 4.76 4.37 3ilzA1 ASN 354 HB2 -0.02 0.30 0.19 -0.04 2.88 3.32 3ilzA1 ASN 354 HB3 -0.02 -0.06 -0.12 -0.04 2.79 2.55 3ilzA1 ASN 354 HD21 -0.02 -0.16 -0.02 -0.04 7.03 6.79 3ilzA1 ASN 354 HD22 0.00 0.56 0.04 -0.04 7.74 8.30 3ilzA1 HIS 355 H 0.02 0.46 -0.17 -0.55 8.41 8.18 3ilzA1 HIS 355 HA -0.03 0.00 0.38 -0.75 4.63 4.23 3ilzA1 HIS 355 HB2 0.01 -0.02 0.19 -0.04 3.26 3.40 3ilzA1 HIS 355 HB3 -0.27 0.17 0.24 -0.04 3.20 3.30 3ilzA1 HIS 355 HD2 -0.08 -0.01 -0.13 -0.04 6.97 6.70 3ilzA1 HIS 355 HE1 0.10 -0.04 0.01 -0.04 7.75 7.77 3ilzA1 ARG 356 H -0.18 0.36 -0.28 -0.55 8.46 7.82 3ilzA1 ARG 356 HA -0.27 0.01 0.32 -0.75 4.34 3.65 3ilzA1 ARG 356 HB2 -0.20 0.07 0.13 -0.04 1.90 1.85 3ilzA1 ARG 356 HB3 -0.52 -0.04 0.01 -0.04 1.80 1.20 3ilzA1 ARG 356 HG2 -0.59 0.02 0.01 -0.04 1.67 1.07 3ilzA1 ARG 356 HG3 -0.29 -0.08 -0.02 -0.04 1.67 1.23 3ilzA1 ARG 356 HD2 -0.13 0.06 0.05 -0.04 3.22 3.15 3ilzA1 ARG 356 HD3 0.07 -0.10 0.01 -0.04 3.22 3.17 3ilzA1 LYS 357 H -0.14 0.33 -0.24 -0.55 8.42 7.82 3ilzA1 LYS 357 HA -0.09 -0.02 0.37 -0.75 4.32 3.83 3ilzA1 LYS 357 HB2 -0.15 0.09 -0.09 -0.04 1.87 1.68 3ilzA1 LYS 357 HB3 -0.10 -0.08 0.14 -0.04 1.79 1.72 3ilzA1 LYS 357 HG2 -0.09 -0.05 0.07 -0.04 1.46 1.36 3ilzA1 LYS 357 HG3 -0.16 0.22 -0.20 -0.04 1.46 1.28 3ilzA1 LYS 357 HD2 -0.08 -0.06 0.02 -0.04 1.69 1.53 3ilzA1 LYS 357 HD3 -0.10 -0.01 -0.00 -0.04 1.68 1.53 3ilzA1 LYS 357 HE2 -0.21 0.16 -0.00 -0.04 2.99 2.89 3ilzA1 LYS 357 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.77 3ilzA1 HIS 358 H -0.12 0.03 -0.02 -0.55 8.41 7.76 3ilzA1 HIS 358 HA -0.19 0.11 0.46 -0.75 4.63 4.27 3ilzA1 HIS 358 HB2 -0.59 -0.06 0.13 -0.04 3.26 2.71 3ilzA1 HIS 358 HB3 -0.36 -0.10 0.06 -0.04 3.20 2.77 3ilzA1 HIS 358 HD2 -0.67 -0.01 0.05 -0.04 6.97 6.30 3ilzA1 HIS 358 HE1 0.06 0.11 0.00 -0.04 7.75 7.88 3ilzA1 ASN 359 H 0.01 0.15 0.16 -0.55 8.53 8.30 3ilzA1 ASN 359 HA -0.02 0.22 0.82 -0.75 4.76 5.03 3ilzA1 ASN 359 HB2 -0.00 -0.01 0.14 -0.04 2.88 2.97 3ilzA1 ASN 359 HB3 -0.01 -0.05 0.21 -0.04 2.79 2.91 3ilzA1 ASN 359 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 3ilzA1 ASN 359 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.69 3ilzA1 ILE 360 H 0.06 0.08 -0.26 -0.55 8.25 7.58 3ilzA1 ILE 360 HA -0.02 0.21 0.84 -0.75 4.18 4.46 3ilzA1 ILE 360 HB -0.06 0.01 0.09 -0.04 1.89 1.89 3ilzA1 ILE 360 HG12 0.30 -0.10 -0.00 -0.04 1.49 1.65 3ilzA1 ILE 360 HG13 -0.00 0.12 -0.38 -0.04 1.21 0.91 3ilzA1 ILE 360 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 3ilzA1 ILE 360 HD13 -0.59 0.02 -0.10 -0.04 0.88 0.17 3ilzA1 PRO 361 HA -0.14 0.07 0.40 -0.51 4.44 4.26 3ilzA1 PRO 361 HB2 -1.01 -0.00 -0.01 -0.04 2.28 1.22 3ilzA1 PRO 361 HB3 -0.27 0.05 0.06 -0.04 2.02 1.82 3ilzA1 PRO 361 HG2 -0.11 0.02 0.02 -0.04 2.03 1.92 3ilzA1 PRO 361 HG3 -0.11 0.04 0.04 -0.04 2.03 1.96 3ilzA1 PRO 361 HD2 -0.05 0.11 0.20 -0.04 3.68 3.89 3ilzA1 PRO 361 HD3 -0.07 0.21 0.08 -0.04 3.65 3.83 3ilzA1 HIS 362 H -0.18 0.13 0.16 -0.55 8.41 7.98 3ilzA1 HIS 362 HA 0.08 -0.01 0.35 -0.75 4.63 4.30 3ilzA1 HIS 362 HB2 -0.00 0.16 0.08 -0.04 3.26 3.46 3ilzA1 HIS 362 HB3 0.02 -0.05 0.14 -0.04 3.20 3.27 3ilzA1 HIS 362 HD2 -0.00 0.08 -0.16 -0.04 6.97 6.84 3ilzA1 HIS 362 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 3ilzA1 PHE 363 H 0.24 0.14 -0.13 -0.55 8.34 8.03 3ilzA1 PHE 363 HA -0.03 0.14 0.11 -0.75 4.62 4.09 3ilzA1 PHE 363 HB2 -0.01 0.22 0.07 -0.04 3.15 3.38 3ilzA1 PHE 363 HB3 0.09 -0.06 0.06 -0.04 3.06 3.11 3ilzA1 PHE 363 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.06 3ilzA1 PHE 363 HE2 -0.15 0.02 0.03 -0.04 7.38 7.24 3ilzA1 PHE 363 HZ -0.14 0.08 -0.02 -0.04 7.32 7.20 3ilzA1 TRP 364 H 0.41 0.07 -0.10 -0.55 7.97 7.80 3ilzA1 TRP 364 HA -0.03 0.08 0.38 -0.75 4.62 4.30 3ilzA1 TRP 364 HB2 0.05 0.03 0.10 -0.04 3.23 3.37 3ilzA1 TRP 364 HB3 0.03 0.01 0.10 -0.04 3.23 3.33 3ilzA1 TRP 364 HD1 -0.01 0.00 -0.05 -0.04 7.22 7.12 3ilzA1 TRP 364 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.09 3ilzA1 TRP 364 HE3 -0.27 -0.00 -0.01 -0.04 7.59 7.27 3ilzA1 TRP 364 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.32 3ilzA1 TRP 364 HZ3 -1.89 0.02 -0.14 -0.04 7.13 5.08 3ilzA1 TRP 364 HH2 -0.22 0.03 0.00 -0.04 7.19 6.97 3ilzA1 PRO 365 HA -0.38 0.05 0.54 -0.51 4.44 4.14 3ilzA1 PRO 365 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.20 3ilzA1 PRO 365 HB3 -0.08 0.01 0.09 -0.04 2.02 2.01 3ilzA1 PRO 365 HG2 0.07 0.26 0.08 -0.04 2.03 2.40 3ilzA1 PRO 365 HG3 0.07 0.02 0.05 -0.04 2.03 2.12 3ilzA1 PRO 365 HD2 0.24 -0.10 -0.10 -0.04 3.68 3.68 3ilzA1 PRO 365 HD3 0.21 0.12 0.05 -0.04 3.65 3.98 3ilzA1 LYS 366 H -0.04 0.53 -0.24 -0.55 8.42 8.12 3ilzA1 LYS 366 HA -0.04 -0.01 0.46 -0.75 4.32 3.98 3ilzA1 LYS 366 HB2 -0.11 0.14 0.10 -0.04 1.87 1.96 3ilzA1 LYS 366 HB3 0.16 -0.03 -0.04 -0.04 1.79 1.83 3ilzA1 LYS 366 HG2 0.02 -0.08 0.01 -0.04 1.46 1.36 3ilzA1 LYS 366 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 3ilzA1 LYS 366 HD2 -0.11 0.14 -0.18 -0.04 1.69 1.50 3ilzA1 LYS 366 HD3 -0.21 -0.05 -0.07 -0.04 1.68 1.31 3ilzA1 LYS 366 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.84 3ilzA1 LYS 366 HE3 0.13 -0.07 -0.06 -0.04 2.99 2.96 3ilzA1 LEU 367 H -0.20 0.58 -0.09 -0.55 8.37 8.12 3ilzA1 LEU 367 HA -0.26 0.03 0.48 -0.75 4.35 3.84 3ilzA1 LEU 367 HB2 -0.23 0.19 0.17 -0.04 1.64 1.73 3ilzA1 LEU 367 HB3 -0.37 0.02 0.04 -0.04 1.64 1.30 3ilzA1 LEU 367 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 3ilzA1 LEU 367 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 3ilzA1 LEU 367 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.06 3ilzA1 LEU 368 H -0.52 0.52 -0.09 -0.55 8.37 7.73 3ilzA1 LEU 368 HA -0.40 0.02 0.49 -0.75 4.35 3.71 3ilzA1 LEU 368 HB2 -0.44 0.10 0.18 -0.04 1.64 1.44 3ilzA1 LEU 368 HB3 -0.36 -0.05 0.03 -0.04 1.64 1.23 3ilzA1 LEU 368 HG -1.59 0.21 0.06 -0.04 1.64 0.28 3ilzA1 LEU 368 HD13 -0.70 -0.03 -0.04 -0.04 0.93 0.12 3ilzA1 LEU 368 HD23 -0.74 -0.01 -0.00 -0.04 0.89 0.09 3ilzA1 MET 369 H -0.20 0.54 -0.24 -0.55 8.47 8.01 3ilzA1 MET 369 HA -0.12 -0.00 0.49 -0.75 4.52 4.13 3ilzA1 MET 369 HB2 -0.09 0.21 0.15 -0.04 2.15 2.39 3ilzA1 MET 369 HB3 -0.08 -0.06 0.04 -0.04 2.03 1.89 3ilzA1 MET 369 HG2 -0.08 -0.06 0.03 -0.04 2.63 2.47 3ilzA1 MET 369 HG3 -0.12 0.06 0.05 -0.04 2.56 2.50 3ilzA1 MET 369 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 3ilzA1 LYS 370 H -0.19 0.39 -0.29 -0.55 8.42 7.78 3ilzA1 LYS 370 HA -0.15 0.01 0.53 -0.75 4.32 3.96 3ilzA1 LYS 370 HB2 -0.26 0.16 0.14 -0.04 1.87 1.87 3ilzA1 LYS 370 HB3 -0.24 -0.05 0.04 -0.04 1.79 1.50 3ilzA1 LYS 370 HG2 -0.30 0.28 0.09 -0.04 1.46 1.48 3ilzA1 LYS 370 HG3 -0.68 -0.02 -0.02 -0.04 1.46 0.70 3ilzA1 LYS 370 HD2 -0.22 -0.02 0.00 -0.04 1.69 1.41 3ilzA1 LYS 370 HD3 -0.15 -0.06 -0.10 -0.04 1.68 1.33 3ilzA1 LYS 370 HE2 -0.05 0.04 -0.07 -0.04 2.99 2.87 3ilzA1 LYS 370 HE3 -0.28 0.01 -0.12 -0.04 2.99 2.56 3ilzA1 VAL 371 H -0.16 0.41 -0.19 -0.55 8.24 7.76 3ilzA1 VAL 371 HA -0.09 0.04 0.49 -0.75 4.13 3.81 3ilzA1 VAL 371 HB -0.13 0.21 0.17 -0.04 2.12 2.33 3ilzA1 VAL 371 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 3ilzA1 VAL 371 HG23 -0.07 0.04 0.04 -0.04 0.95 0.91 3ilzA1 THR 372 H -0.11 0.41 -0.22 -0.55 8.28 7.81 3ilzA1 THR 372 HA -0.06 0.03 0.46 -0.75 4.39 4.06 3ilzA1 THR 372 HB -0.08 0.18 0.18 -0.04 4.32 4.56 3ilzA1 THR 372 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 3ilzA1 ASP 373 H -0.09 0.48 -0.12 -0.55 8.40 8.12 3ilzA1 ASP 373 HA -0.05 -0.01 0.46 -0.75 4.63 4.27 3ilzA1 ASP 373 HB2 -0.10 0.15 0.16 -0.04 2.71 2.88 3ilzA1 ASP 373 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.54 3ilzA1 LEU 374 H -0.08 0.56 -0.22 -0.55 8.37 8.07 3ilzA1 LEU 374 HA -0.07 -0.00 0.51 -0.75 4.35 4.03 3ilzA1 LEU 374 HB2 -0.08 0.14 0.20 -0.04 1.64 1.86 3ilzA1 LEU 374 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 3ilzA1 LEU 374 HG -0.11 0.01 0.02 -0.04 1.64 1.53 3ilzA1 LEU 374 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3ilzA1 LEU 374 HD23 -0.10 0.03 0.00 -0.04 0.89 0.78 3ilzA1 ARG 375 H -0.05 0.56 -0.09 -0.55 8.46 8.33 3ilzA1 ARG 375 HA -0.02 0.04 0.57 -0.75 4.34 4.17 3ilzA1 ARG 375 HB2 -0.03 0.06 0.17 -0.04 1.90 2.05 3ilzA1 ARG 375 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3ilzA1 ARG 375 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.58 3ilzA1 ARG 375 HG3 -0.04 0.22 0.06 -0.04 1.67 1.88 3ilzA1 ARG 375 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 3ilzA1 ARG 375 HD3 -0.01 0.06 0.01 -0.04 3.22 3.23 3ilzA1 MET 376 H -0.04 0.50 -0.21 -0.55 8.47 8.17 3ilzA1 MET 376 HA -0.02 -0.01 0.48 -0.75 4.52 4.22 3ilzA1 MET 376 HB2 -0.03 0.14 0.16 -0.04 2.15 2.37 3ilzA1 MET 376 HB3 -0.02 -0.08 0.01 -0.04 2.03 1.90 3ilzA1 MET 376 HG2 -0.02 -0.06 0.02 -0.04 2.63 2.53 3ilzA1 MET 376 HG3 -0.03 0.31 0.07 -0.04 2.56 2.87 3ilzA1 MET 376 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.89 3ilzA1 ILE 377 H -0.03 0.55 -0.09 -0.55 8.25 8.13 3ilzA1 ILE 377 HA -0.01 -0.04 0.52 -0.75 4.18 3.90 3ilzA1 ILE 377 HB -0.05 0.13 0.19 -0.04 1.89 2.11 3ilzA1 ILE 377 HG12 -0.03 -0.10 -0.02 -0.04 1.49 1.29 3ilzA1 ILE 377 HG13 -0.03 0.06 0.04 -0.04 1.21 1.22 3ilzA1 ILE 377 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 3ilzA1 ILE 377 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 3ilzA1 GLY 378 H -0.02 0.56 -0.17 -0.55 8.43 8.25 3ilzA1 GLY 378 HA2 0.01 -0.09 0.29 -0.51 4.01 3.71 3ilzA1 GLY 378 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 3ilzA1 ALA 379 H 0.00 0.44 -0.25 -0.55 8.40 8.04 3ilzA1 ALA 379 HA 0.01 0.03 0.36 -0.75 4.34 3.98 3ilzA1 ALA 379 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 3ilzA1 HIS 381 HA -0.03 -0.15 0.35 -0.75 4.63 4.05 3ilzA1 HIS 381 HB2 -0.08 -0.04 0.08 -0.04 3.26 3.19 3ilzA1 HIS 381 HB3 -0.11 0.15 0.09 -0.04 3.20 3.28 3ilzA1 HIS 381 HD2 -0.05 -0.04 -0.02 -0.04 6.97 6.83 3ilzA1 HIS 381 HE1 -2.81 0.04 -0.07 -0.04 7.75 4.87 3ilzA1 ALA 382 H -0.00 0.69 -0.68 -0.55 8.40 7.86 3ilzA1 ALA 382 HA -0.16 0.01 0.42 -0.75 4.34 3.86 3ilzA1 ALA 382 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3ilzA1 SER 383 H -0.06 0.62 0.24 -0.55 8.46 8.71 3ilzA1 SER 383 HA -0.15 0.02 0.49 -0.75 4.49 4.11 3ilzA1 SER 383 HB2 -0.07 0.00 0.05 -0.04 3.95 3.89 3ilzA1 SER 383 HB3 -0.15 -0.08 0.01 -0.04 3.93 3.67 3ilzA1 ARG 384 H -0.09 0.22 -0.20 -0.55 8.46 7.84 3ilzA1 ARG 384 HA -0.06 -0.04 0.44 -0.75 4.34 3.93 3ilzA1 ARG 384 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 3ilzA1 ARG 384 HB3 -0.02 0.15 0.11 -0.04 1.80 2.00 3ilzA1 ARG 384 HG2 0.09 0.08 -0.11 -0.04 1.67 1.69 3ilzA1 ARG 384 HG3 0.09 -0.14 0.08 -0.04 1.67 1.66 3ilzA1 ARG 384 HD2 0.07 -0.14 -0.01 -0.04 3.22 3.10 3ilzA1 ARG 384 HD3 0.09 0.11 -0.01 -0.04 3.22 3.37 3ilzA1 PHE 385 H -0.14 0.80 -0.07 -0.55 8.34 8.38 3ilzA1 PHE 385 HA -0.06 -0.04 0.40 -0.75 4.62 4.17 3ilzA1 PHE 385 HB2 -0.71 0.05 0.09 -0.04 3.15 2.53 3ilzA1 PHE 385 HB3 -0.31 0.16 0.13 -0.04 3.06 3.00 3ilzA1 PHE 385 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.09 3ilzA1 PHE 385 HE2 -0.60 -0.02 -0.15 -0.04 7.38 6.57 3ilzA1 PHE 385 HZ -0.31 -0.06 -0.15 -0.04 7.32 6.77 3ilzA1 LEU 386 H -0.05 0.51 -0.21 -0.55 8.37 8.07 3ilzA1 LEU 386 HA -0.12 -0.01 0.47 -0.75 4.35 3.93 3ilzA1 LEU 386 HB2 -0.21 0.23 0.15 -0.04 1.64 1.78 3ilzA1 LEU 386 HB3 -0.07 -0.09 -0.02 -0.04 1.64 1.43 3ilzA1 LEU 386 HG 0.00 0.28 0.08 -0.04 1.64 1.96 3ilzA1 LEU 386 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.70 3ilzA1 LEU 386 HD23 0.00 -0.08 0.02 -0.04 0.89 0.79 3ilzA1 HIS 387 H -0.16 0.42 -0.27 -0.55 8.41 7.86 3ilzA1 HIS 387 HA -0.05 0.04 0.30 -0.75 4.63 4.16 3ilzA1 HIS 387 HB2 -0.02 0.22 0.19 -0.04 3.26 3.62 3ilzA1 HIS 387 HB3 -0.02 -0.08 0.13 -0.04 3.20 3.19 3ilzA1 HIS 387 HD2 -0.03 -0.02 -0.10 -0.04 6.97 6.78 3ilzA1 HIS 387 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 3ilzA1 MET 388 HB2 -0.13 0.22 0.12 -0.04 2.15 2.32 3ilzA1 MET 388 HB3 0.28 -0.06 -0.08 -0.04 2.03 2.14 3ilzA1 MET 388 HG2 0.15 -0.05 -0.00 -0.04 2.63 2.68 3ilzA1 MET 388 HG3 0.10 0.19 -0.09 -0.04 2.56 2.72 3ilzA1 MET 388 HE3 0.28 0.02 -0.13 -0.04 2.10 2.23 3ilzA1 LYS 389 H -0.27 0.54 0.02 -0.55 8.42 8.15 3ilzA1 LYS 389 HA -0.34 0.05 0.34 -0.75 4.32 3.61 3ilzA1 LYS 389 HB2 -0.34 0.13 0.21 -0.04 1.87 1.83 3ilzA1 LYS 389 HB3 -0.32 -0.08 0.01 -0.04 1.79 1.35 3ilzA1 LYS 389 HG2 -1.14 -0.05 -0.02 -0.04 1.46 0.22 3ilzA1 LYS 389 HG3 -1.18 0.10 0.02 -0.04 1.46 0.36 3ilzA1 LYS 389 HD2 -0.31 -0.09 -0.00 -0.04 1.69 1.25 3ilzA1 LYS 389 HD3 -0.37 0.03 -0.04 -0.04 1.68 1.25 3ilzA1 LYS 389 HE2 -0.42 0.11 -0.15 -0.04 2.99 2.49 3ilzA1 LYS 389 HE3 -0.22 -0.01 0.05 -0.04 2.99 2.77 3ilzA1 VAL 390 H -0.06 0.39 0.10 -0.55 8.24 8.12 3ilzA1 VAL 390 HA -0.05 0.01 0.61 -0.75 4.13 3.95 3ilzA1 VAL 390 HB 0.01 0.09 0.12 -0.04 2.12 2.29 3ilzA1 VAL 390 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 3ilzA1 VAL 390 HG23 0.01 0.03 0.04 -0.04 0.95 0.98 3ilzA1 GLU 391 H -0.01 0.40 -0.39 -0.55 8.60 8.06 3ilzA1 GLU 391 HA -0.02 0.05 0.21 -0.75 4.29 3.77 3ilzA1 GLU 391 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 3ilzA1 GLU 391 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 3ilzA1 GLU 391 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 3ilzA1 GLU 391 HG3 -0.03 0.12 0.12 -0.04 2.34 2.51 3ilzA1 PRO 393 HA 0.06 -0.02 0.25 -0.51 4.44 4.22 3ilzA1 PRO 393 HB2 0.07 -0.18 -0.04 -0.04 2.28 2.10 3ilzA1 PRO 393 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 3ilzA1 PRO 393 HG2 0.07 -0.10 0.04 -0.04 2.03 2.00 3ilzA1 PRO 393 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 3ilzA1 PRO 393 HD2 0.01 -0.01 -0.18 -0.04 3.68 3.46 3ilzA1 PRO 393 HD3 0.02 0.06 0.46 -0.04 3.65 4.15 3ilzA1 THR 394 H 0.07 0.15 0.12 -0.55 8.28 8.07 3ilzA1 THR 394 HA 0.16 0.14 0.30 -0.75 4.39 4.24 3ilzA1 THR 394 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 3ilzA1 THR 394 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 3ilzA1 GLU 395 H 0.12 0.04 -0.30 -0.55 8.60 7.91 3ilzA1 GLU 395 HA 0.13 0.10 0.30 -0.75 4.29 4.07 3ilzA1 GLU 395 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 3ilzA1 GLU 395 HB3 0.07 -0.04 0.06 -0.04 1.99 2.04 3ilzA1 GLU 395 HG2 0.07 -0.05 -0.06 -0.04 2.34 2.26 3ilzA1 GLU 395 HG3 0.07 0.09 -0.30 -0.04 2.34 2.16 3ilzA1 LEU 396 H 0.22 0.44 -0.45 -0.55 8.37 8.04 3ilzA1 LEU 396 HA 0.10 0.08 0.60 -0.75 4.35 4.37 3ilzA1 LEU 396 HB2 -0.08 0.22 0.03 -0.04 1.64 1.77 3ilzA1 LEU 396 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.59 3ilzA1 LEU 396 HG 0.04 -0.06 -0.06 -0.04 1.64 1.52 3ilzA1 LEU 396 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 3ilzA1 LEU 396 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 3ilzA1 PHE 397 H 0.45 0.55 -0.32 -0.55 8.34 8.46 3ilzA1 PHE 397 HA 0.50 0.16 0.83 -0.75 4.62 5.36 3ilzA1 PHE 397 HB2 0.18 0.04 0.13 -0.04 3.15 3.46 3ilzA1 PHE 397 HB3 0.34 -0.04 -0.07 -0.04 3.06 3.25 3ilzA1 PHE 397 HD2 0.14 0.00 -0.08 -0.04 7.28 7.31 3ilzA1 PHE 397 HE2 -0.06 0.04 -0.16 -0.04 7.38 7.16 3ilzA1 PHE 397 HZ -0.12 0.09 -0.44 -0.04 7.32 6.81 3ilzA1 PRO 398 HA 0.17 0.15 0.48 -0.51 4.44 4.73 3ilzA1 PRO 398 HB2 0.19 -0.22 0.07 -0.04 2.28 2.28 3ilzA1 PRO 398 HB3 0.10 0.05 0.13 -0.04 2.02 2.26 3ilzA1 PRO 398 HG2 -0.01 0.17 0.13 -0.04 2.03 2.27 3ilzA1 PRO 398 HG3 0.07 0.09 0.01 -0.04 2.03 2.16 3ilzA1 PRO 398 HD2 0.32 0.03 0.22 -0.04 3.68 4.21 3ilzA1 PRO 398 HD3 0.15 0.34 0.12 -0.04 3.65 4.22 3ilzA1 PRO 399 HA 0.13 0.12 0.38 -0.51 4.44 4.56 3ilzA1 PRO 399 HB2 0.06 0.04 -0.00 -0.04 2.28 2.33 3ilzA1 PRO 399 HB3 0.07 0.06 0.12 -0.04 2.02 2.24 3ilzA1 PRO 399 HG2 0.07 -0.04 0.12 -0.04 2.03 2.14 3ilzA1 PRO 399 HG3 0.06 0.07 0.10 -0.04 2.03 2.23 3ilzA1 PRO 399 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 3ilzA1 PRO 399 HD3 0.11 0.21 0.21 -0.04 3.65 4.14 3ilzA1 LEU 400 H 0.11 0.12 -0.17 -0.55 8.37 7.88 3ilzA1 LEU 400 HA 0.04 0.10 0.40 -0.75 4.35 4.13 3ilzA1 LEU 400 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 3ilzA1 LEU 400 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 3ilzA1 LEU 400 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 3ilzA1 LEU 400 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 3ilzA1 LEU 400 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 3ilzA1 PHE 401 H 0.29 0.07 -0.30 -0.55 8.34 7.84 3ilzA1 PHE 401 HA 0.04 0.05 0.40 -0.75 4.62 4.35 3ilzA1 PHE 401 HB2 0.15 -0.08 0.05 -0.04 3.15 3.22 3ilzA1 PHE 401 HB3 0.25 0.24 0.07 -0.04 3.06 3.58 3ilzA1 PHE 401 HD2 0.41 -0.03 0.01 -0.04 7.28 7.63 3ilzA1 PHE 401 HE2 0.37 0.02 -0.05 -0.04 7.38 7.67 3ilzA1 PHE 401 HZ 0.46 0.00 -0.06 -0.04 7.32 7.68 3ilzA1 LEU 402 H 0.26 0.48 -0.20 -0.55 8.37 8.37 3ilzA1 LEU 402 HA 0.18 0.04 0.35 -0.75 4.35 4.16 3ilzA1 LEU 402 HB2 0.12 0.08 0.09 -0.04 1.64 1.89 3ilzA1 LEU 402 HB3 0.05 -0.04 -0.11 -0.04 1.64 1.50 3ilzA1 LEU 402 HG 0.21 0.09 -0.09 -0.04 1.64 1.81 3ilzA1 LEU 402 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3ilzA1 LEU 402 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3ilzA1 GLU 403 H 0.04 0.48 -0.19 -0.55 8.60 8.38 3ilzA1 GLU 403 HA -0.01 -0.00 0.30 -0.75 4.29 3.83 3ilzA1 GLU 403 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 3ilzA1 GLU 403 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 3ilzA1 GLU 403 HG2 -0.03 0.05 -0.16 -0.04 2.34 2.15 3ilzA1 GLU 403 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3ilzA1 VAL 404 H -0.16 0.53 -0.12 -0.55 8.24 7.94 3ilzA1 VAL 404 HA -0.19 0.03 0.31 -0.75 4.13 3.53 3ilzA1 VAL 404 HB -0.25 -0.03 0.09 -0.04 2.12 1.89 3ilzA1 VAL 404 HG13 -1.06 0.02 -0.02 -0.04 0.97 -0.13 3ilzA1 VAL 404 HG23 -0.32 -0.02 -0.02 -0.04 0.95 0.55 3ilzA1 PHE 405 H -0.30 0.32 -0.38 -0.55 8.34 7.42 3ilzA1 PHE 405 HA -0.22 0.25 0.81 -0.75 4.62 4.72 3ilzA1 PHE 405 HB2 -1.53 0.07 0.06 -0.04 3.15 1.71 3ilzA1 PHE 405 HB3 -1.18 -0.07 0.12 -0.04 3.06 1.89 3ilzA1 PHE 405 HD2 -0.34 0.12 -0.02 -0.04 7.28 7.00 3ilzA1 PHE 405 HE2 0.14 -0.13 -0.04 -0.04 7.38 7.32 3ilzA1 PHE 405 HZ -0.08 -0.06 -0.12 -0.04 7.32 7.01 3ilzA1 GLU 406 H -0.04 0.30 -0.45 -0.55 8.60 7.85 3ilzA1 GLU 406 HA 0.08 0.00 0.45 -0.75 4.29 4.07 3ilzA1 GLU 406 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 3ilzA1 GLU 406 HB3 0.01 -0.12 -0.03 -0.04 1.99 1.81 3ilzA1 GLU 406 HG2 0.02 -0.15 0.05 -0.04 2.34 2.23 3ilzA1 GLU 406 HG3 0.01 0.23 0.15 -0.04 2.34 2.69 3ilzA1 ASP 407 H 0.05 1.14 0.18 -0.55 8.40 9.23 3ilzA1 ASP 407 HA 0.02 -0.29 0.38 -0.75 4.63 3.99 3ilzA1 ASP 407 HB2 0.01 0.16 -0.48 -0.04 2.71 2.36 3ilzA1 ASP 407 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.65 3ilzA1 GLN 408 H 0.03 -0.13 0.23 -0.55 8.47 8.06 3ilzA1 GLN 408 HA 0.01 0.14 0.24 -0.75 4.36 3.99 3ilzA1 GLN 408 HB2 0.02 0.10 0.01 -0.04 2.15 2.23 3ilzA1 GLN 408 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 3ilzA1 GLN 408 HG2 0.01 0.12 0.20 -0.04 2.40 2.68 3ilzA1 GLN 408 HG3 0.00 0.02 0.05 -0.04 2.39 2.43 3ilzA1 GLN 408 HE21 -0.01 -0.05 0.05 -0.04 6.97 6.92 3ilzA1 GLN 408 HE22 -0.01 0.05 0.05 -0.04 7.69 7.74 3ilzA1 GLU 409 H 0.01 -0.19 0.24 -0.55 8.60 8.12 3ilzA1 GLU 409 HA -0.00 0.08 0.32 -0.75 4.29 3.93 3ilzA1 GLU 409 HB2 -0.01 0.20 0.31 -0.04 2.09 2.56 3ilzA1 GLU 409 HB3 -0.01 -0.05 -0.07 -0.04 1.99 1.81 3ilzA1 GLU 409 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 3ilzA1 GLU 409 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3ilzA1 VAL 410 H 0.01 0.11 0.15 -0.55 8.24 7.96 3ilzA1 VAL 410 HA -0.01 0.31 0.73 -0.75 4.13 4.41 3ilzA1 VAL 410 HB -0.04 0.02 0.03 -0.04 2.12 2.09 3ilzA1 VAL 410 HG13 -0.06 0.02 0.05 -0.04 0.97 0.95 3ilzA1 VAL 410 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.78