============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 14 0.900 16.680 21.314 45.765 -99.200 -91.000 PHE 18 1.000 10.000 30.605 48.375 -99.200 -91.000 TYR 21 0.840 19.543 23.379 44.287 -99.200 -91.000 TYR 23 0.840 29.978 27.722 45.971 -99.200 -91.000 TYR 27 0.840 31.540 27.781 59.958 -99.200 -91.000 TYR 30 0.840 28.179 30.516 71.350 -99.200 -91.000 TYR 44 0.840 34.635 49.540 63.012 -99.200 -91.000 TRP 46 1.040 32.484 48.448 68.073 -99.200 -91.000 TRP6 46 1.020 33.702 46.436 67.844 -99.200 -91.000 PHE 57 1.000 26.385 34.722 60.988 -99.200 -91.000 PHE 63 1.000 20.980 31.814 45.670 -99.200 -91.000 TRP 66 1.040 20.086 28.446 30.695 -99.200 -91.000 TRP6 66 1.020 20.471 30.294 29.264 -99.200 -91.000 TYR 80 0.840 25.240 36.329 50.621 -99.200 -91.000 TRP 85 1.040 35.256 36.468 62.320 -99.200 -91.000 TRP6 85 1.020 35.152 36.525 59.958 -99.200 -91.000 TRP 86 1.040 26.833 39.573 67.072 -99.200 -91.000 TRP6 86 1.020 24.977 38.110 67.174 -99.200 -91.000 PHE 97 1.000 26.710 40.623 63.430 -99.200 -91.000 TYR 102 0.840 28.083 42.077 53.608 -99.200 -91.000 PHE 107 1.000 28.558 28.675 40.362 -99.200 -91.000 PHE 110 1.000 30.947 23.171 31.849 -99.200 -91.000 TYR 114 0.840 37.213 14.978 32.233 -99.200 -91.000 PHE 116 1.000 42.645 13.868 36.909 -99.200 -91.000 TRP 119 1.040 42.903 10.925 43.929 -99.200 -91.000 TRP6 119 1.020 42.279 12.302 45.742 -99.200 -91.000 TYR 128 0.840 33.340 39.509 39.398 -99.200 -91.000 HIS 130 0.900 32.811 42.857 44.766 -99.200 -91.000 TRP 143 1.040 39.701 39.752 47.614 -99.200 -91.000 TRP6 143 1.020 41.457 38.267 47.048 -99.200 -91.000 TYR 147 0.840 35.217 31.108 41.134 -99.200 -91.000 TRP 157 1.040 42.199 10.325 51.438 -99.200 -91.000 TRP6 157 1.020 43.351 11.814 52.870 -99.200 -91.000 TRP 164 1.040 42.854 34.072 43.967 -99.200 -91.000 TRP6 164 1.020 42.452 32.790 45.912 -99.200 -91.000 TYR 165 0.840 45.166 37.449 36.239 -99.200 -91.000 TYR 179 0.840 49.573 40.673 54.286 -99.200 -91.000 TYR 182 0.840 49.822 34.783 42.905 -99.200 -91.000 TYR 183 0.840 47.555 27.352 45.767 -99.200 -91.000 TYR 189 0.840 40.308 9.803 56.054 -99.200 -91.000 HIS 190 0.900 32.372 11.436 55.068 -99.200 -91.000 TYR 202 0.840 53.042 29.446 52.320 -99.200 -91.000 TRP 204 1.040 53.339 27.780 47.484 -99.200 -91.000 TRP6 204 1.020 54.243 25.962 48.699 -99.200 -91.000 TYR 208 0.840 53.629 37.996 55.309 -99.200 -91.000 TYR 217 0.840 30.121 11.268 65.083 -99.200 -91.000 HIS 222 0.900 17.810 17.049 57.874 -99.200 -91.000 TYR 226 0.840 33.251 23.465 61.776 -99.200 -91.000 TYR 230 0.840 42.172 31.334 59.331 -99.200 -91.000 TYR 233 0.840 50.251 36.994 58.500 -99.200 -91.000 TYR 240 0.840 44.774 43.091 53.647 -99.200 -91.000 PHE 242 1.000 45.714 40.929 64.048 -99.200 -91.000 PHE 257 1.000 34.354 14.213 52.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ilzA1 ALA 13 HA 0.05 -0.13 0.15 -0.75 4.34 3.66 1ilzA1 ALA 13 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 1ilzA1 VAL 14 H 0.04 0.04 0.01 -0.55 8.24 7.79 1ilzA1 VAL 14 HA 0.05 -0.06 0.38 -0.75 4.13 3.74 1ilzA1 VAL 14 HB 0.07 0.16 0.23 -0.04 2.12 2.54 1ilzA1 VAL 14 HG13 0.08 0.01 -0.08 -0.04 0.97 0.93 1ilzA1 VAL 14 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.77 1ilzA1 ARG 15 H 0.05 0.06 0.06 -0.55 8.46 8.07 1ilzA1 ARG 15 HA 0.07 0.02 0.23 -0.75 4.34 3.91 1ilzA1 ARG 15 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.92 1ilzA1 ARG 15 HB3 0.11 -0.01 0.12 -0.04 1.80 1.98 1ilzA1 ARG 15 HG2 0.20 -0.00 -0.19 -0.04 1.67 1.63 1ilzA1 ARG 15 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1ilzA1 ARG 15 HD2 -0.46 0.19 -0.06 -0.04 3.22 2.85 1ilzA1 ARG 15 HD3 -0.26 -0.09 -0.01 -0.04 3.22 2.81 1ilzA1 GLY 16 H 0.12 0.14 0.11 -0.55 8.43 8.25 1ilzA1 GLY 16 HA2 0.13 0.09 0.32 -0.51 4.01 4.03 1ilzA1 GLY 16 HA3 0.19 0.10 0.52 -0.51 4.01 4.30 1ilzA1 SER 17 H 0.09 0.70 -0.18 -0.55 8.46 8.52 1ilzA1 SER 17 HA 0.07 0.01 0.58 -0.75 4.49 4.40 1ilzA1 SER 17 HB2 0.08 0.00 -0.00 -0.04 3.95 3.99 1ilzA1 SER 17 HB3 0.08 0.33 0.26 -0.04 3.93 4.56 1ilzA1 ILE 18 H 0.03 0.28 0.16 -0.55 8.25 8.17 1ilzA1 ILE 18 HA 0.08 0.18 0.28 -0.75 4.18 3.97 1ilzA1 ILE 18 HB 0.01 -0.13 0.05 -0.04 1.89 1.77 1ilzA1 ILE 18 HG12 -0.08 0.23 0.00 -0.04 1.49 1.60 1ilzA1 ILE 18 HG13 -0.05 0.11 0.07 -0.04 1.21 1.30 1ilzA1 ILE 18 HG23 0.16 0.02 -0.16 -0.04 0.93 0.91 1ilzA1 ILE 18 HD13 -0.47 -0.04 -0.11 -0.04 0.88 0.22 1ilzA1 ILE 19 H 0.08 0.07 -0.19 -0.55 8.25 7.66 1ilzA1 ILE 19 HA 0.11 0.08 0.20 -0.75 4.18 3.82 1ilzA1 ILE 19 HB 0.10 0.06 -0.10 -0.04 1.89 1.91 1ilzA1 ILE 19 HG12 0.10 -0.06 -0.04 -0.04 1.49 1.45 1ilzA1 ILE 19 HG13 0.14 0.05 -0.09 -0.04 1.21 1.26 1ilzA1 ILE 19 HG23 0.08 -0.03 -0.52 -0.04 0.93 0.42 1ilzA1 ILE 19 HD13 0.19 0.00 -0.20 -0.04 0.88 0.83 1ilzA1 ALA 20 H 0.08 0.08 -0.19 -0.55 8.40 7.82 1ilzA1 ALA 20 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 1ilzA1 ALA 20 HB3 0.07 0.05 0.06 -0.04 1.41 1.56 1ilzA1 ASN 21 H 0.09 0.54 -0.29 -0.55 8.53 8.33 1ilzA1 ASN 21 HA 0.14 0.02 0.39 -0.75 4.76 4.55 1ilzA1 ASN 21 HB2 0.12 0.11 0.05 -0.04 2.88 3.12 1ilzA1 ASN 21 HB3 0.15 0.11 0.11 -0.04 2.79 3.12 1ilzA1 ASN 21 HD21 0.19 -0.06 -0.01 -0.04 7.03 7.11 1ilzA1 ASN 21 HD22 0.16 0.03 0.04 -0.04 7.74 7.93 1ilzA1 MET 22 H 0.05 0.49 -0.12 -0.55 8.47 8.35 1ilzA1 MET 22 HA -0.61 0.06 0.34 -0.75 4.52 3.56 1ilzA1 MET 22 HB2 -0.04 0.05 0.01 -0.04 2.15 2.13 1ilzA1 MET 22 HB3 -0.26 -0.13 -0.06 -0.04 2.03 1.54 1ilzA1 MET 22 HG2 -0.23 -0.01 -0.09 -0.04 2.63 2.26 1ilzA1 MET 22 HG3 0.06 0.31 -0.03 -0.04 2.56 2.86 1ilzA1 MET 22 HE3 0.38 0.01 -0.34 -0.04 2.10 2.11 1ilzA1 LEU 23 H 0.02 0.37 -0.52 -0.55 8.37 7.69 1ilzA1 LEU 23 HA -0.02 -0.04 0.49 -0.75 4.35 4.02 1ilzA1 LEU 23 HB2 0.04 0.24 0.12 -0.04 1.64 2.01 1ilzA1 LEU 23 HB3 0.03 -0.14 0.06 -0.04 1.64 1.55 1ilzA1 LEU 23 HG 0.02 0.25 -0.11 -0.04 1.64 1.76 1ilzA1 LEU 23 HD13 0.04 -0.05 -0.03 -0.04 0.93 0.85 1ilzA1 LEU 23 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1ilzA1 GLN 24 H 0.10 0.41 -0.20 -0.55 8.47 8.23 1ilzA1 GLN 24 HA 0.10 -0.12 0.54 -0.75 4.36 4.13 1ilzA1 GLN 24 HB2 0.19 0.34 0.27 -0.04 2.15 2.91 1ilzA1 GLN 24 HB3 0.23 -0.05 -0.01 -0.04 2.02 2.15 1ilzA1 GLN 24 HG2 0.09 -0.03 0.04 -0.04 2.40 2.46 1ilzA1 GLN 24 HG3 0.11 0.01 0.04 -0.04 2.39 2.51 1ilzA1 GLN 24 HE21 0.07 -0.07 0.01 -0.04 6.97 6.94 1ilzA1 GLN 24 HE22 0.08 0.02 0.00 -0.04 7.69 7.76 1ilzA1 GLU 25 H 0.10 0.03 0.22 -0.55 8.60 8.39 1ilzA1 GLU 25 HA 0.11 0.14 0.49 -0.75 4.29 4.28 1ilzA1 GLU 25 HB2 0.06 0.04 0.12 -0.04 2.09 2.28 1ilzA1 GLU 25 HB3 0.08 -0.09 0.07 -0.04 1.99 2.02 1ilzA1 GLU 25 HG2 0.08 0.03 -0.17 -0.04 2.34 2.23 1ilzA1 GLU 25 HG3 0.08 0.02 0.07 -0.04 2.34 2.46 1ilzA1 HIS 26 H 0.16 0.19 0.16 -0.55 8.41 8.38 1ilzA1 HIS 26 HA 0.01 0.09 0.80 -0.75 4.63 4.78 1ilzA1 HIS 26 HB2 0.00 0.06 0.09 -0.04 3.26 3.37 1ilzA1 HIS 26 HB3 -0.05 -0.13 0.06 -0.04 3.20 3.04 1ilzA1 HIS 26 HD2 0.01 0.02 -0.51 -0.04 6.97 6.44 1ilzA1 HIS 26 HE1 -0.90 0.10 -0.21 -0.04 7.75 6.70 1ilzA1 ASP 27 H 0.06 0.13 0.15 -0.55 8.40 8.19 1ilzA1 ASP 27 HA 0.05 0.12 0.46 -0.75 4.63 4.51 1ilzA1 ASP 27 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1ilzA1 ASP 27 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 1ilzA1 ASN 28 H 0.04 0.06 -0.10 -0.55 8.53 7.98 1ilzA1 ASN 28 HA 0.05 0.25 0.89 -0.75 4.76 5.20 1ilzA1 ASN 28 HB2 0.03 0.01 0.03 -0.04 2.88 2.92 1ilzA1 ASN 28 HB3 0.03 -0.00 0.12 -0.04 2.79 2.90 1ilzA1 ASN 28 HD21 0.11 0.01 -0.05 -0.04 7.03 7.07 1ilzA1 ASN 28 HD22 0.05 0.02 -0.03 -0.04 7.74 7.73 1ilzA1 PRO 29 HA -0.02 0.17 0.36 -0.51 4.44 4.44 1ilzA1 PRO 29 HB2 -0.43 -0.02 0.01 -0.04 2.28 1.79 1ilzA1 PRO 29 HB3 -0.18 0.05 0.09 -0.04 2.02 1.93 1ilzA1 PRO 29 HG2 -0.07 0.00 0.08 -0.04 2.03 2.00 1ilzA1 PRO 29 HG3 -0.03 0.11 0.04 -0.04 2.03 2.10 1ilzA1 PRO 29 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 1ilzA1 PRO 29 HD3 0.02 0.39 0.30 -0.04 3.65 4.33 1ilzA1 PHE 30 H 0.11 0.02 -0.45 -0.55 8.34 7.47 1ilzA1 PHE 30 HA 0.07 0.18 0.57 -0.75 4.62 4.68 1ilzA1 PHE 30 HB2 0.02 -0.03 -0.02 -0.04 3.15 3.07 1ilzA1 PHE 30 HB3 0.02 -0.00 0.09 -0.04 3.06 3.13 1ilzA1 PHE 30 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 1ilzA1 PHE 30 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1ilzA1 PHE 30 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1ilzA1 THR 31 H 0.10 0.50 -0.39 -0.55 8.28 7.94 1ilzA1 THR 31 HA 0.03 0.03 0.77 -0.75 4.39 4.46 1ilzA1 THR 31 HB -0.01 0.11 0.21 -0.04 4.32 4.59 1ilzA1 THR 31 HG23 -0.35 0.02 -0.05 -0.04 1.22 0.81 1ilzA1 LEU 32 H 0.06 0.08 0.05 -0.55 8.37 8.02 1ilzA1 LEU 32 HA 0.11 0.18 0.47 -0.75 4.35 4.36 1ilzA1 LEU 32 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 1ilzA1 LEU 32 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 1ilzA1 LEU 32 HG 0.18 0.06 -0.13 -0.04 1.64 1.70 1ilzA1 LEU 32 HD13 0.20 -0.03 -0.03 -0.04 0.93 1.03 1ilzA1 LEU 32 HD23 0.29 0.02 -0.04 -0.04 0.89 1.11 1ilzA1 TYR 33 H 0.19 0.28 0.27 -0.55 8.29 8.49 1ilzA1 TYR 33 HA 0.12 0.25 0.96 -0.75 4.56 5.13 1ilzA1 TYR 33 HB2 -0.02 0.02 0.09 -0.04 3.06 3.11 1ilzA1 TYR 33 HB3 0.05 0.08 -0.02 -0.04 2.98 3.05 1ilzA1 TYR 33 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.01 1ilzA1 TYR 33 HE2 -0.24 0.17 0.06 -0.04 6.85 6.79 1ilzA1 PRO 34 HA 0.09 0.15 0.71 -0.51 4.44 4.88 1ilzA1 PRO 34 HB2 0.07 0.13 -0.09 -0.04 2.28 2.35 1ilzA1 PRO 34 HB3 0.07 -0.05 0.06 -0.04 2.02 2.06 1ilzA1 PRO 34 HG2 0.12 0.05 0.05 -0.04 2.03 2.21 1ilzA1 PRO 34 HG3 0.09 0.00 0.02 -0.04 2.03 2.11 1ilzA1 PRO 34 HD2 0.21 0.12 0.20 -0.04 3.68 4.17 1ilzA1 PRO 34 HD3 0.10 0.15 0.14 -0.04 3.65 4.00 1ilzA1 TYR 35 H 0.17 0.27 -0.20 -0.55 8.29 7.98 1ilzA1 TYR 35 HA 0.05 0.15 0.68 -0.75 4.56 4.68 1ilzA1 TYR 35 HB2 0.04 0.03 -0.49 -0.04 3.06 2.60 1ilzA1 TYR 35 HB3 0.02 -0.22 -0.11 -0.04 2.98 2.63 1ilzA1 TYR 35 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.96 1ilzA1 TYR 35 HE2 -0.23 -0.02 -0.20 -0.04 6.85 6.37 1ilzA1 ASP 36 H 0.21 -0.01 -0.09 -0.55 8.40 7.96 1ilzA1 ASP 36 HA -0.11 0.15 0.46 -0.75 4.63 4.38 1ilzA1 ASP 36 HB2 0.11 -0.03 -0.03 -0.04 2.71 2.72 1ilzA1 ASP 36 HB3 0.06 0.11 -0.06 -0.04 2.70 2.77 1ilzA1 THR 37 H 0.05 0.04 -0.03 -0.55 8.28 7.79 1ilzA1 THR 37 HA 0.03 0.21 0.38 -0.75 4.39 4.26 1ilzA1 THR 37 HB 0.05 0.11 -0.01 -0.04 4.32 4.43 1ilzA1 THR 37 HG23 0.01 -0.03 -0.20 -0.04 1.22 0.96 1ilzA1 ASN 38 H 0.05 0.30 0.24 -0.55 8.53 8.56 1ilzA1 ASN 38 HA -0.06 0.39 0.98 -0.75 4.76 5.32 1ilzA1 ASN 38 HB2 0.03 -0.14 0.25 -0.04 2.88 2.97 1ilzA1 ASN 38 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 1ilzA1 ASN 38 HD21 0.05 0.46 0.09 -0.04 7.03 7.59 1ilzA1 ASN 38 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.64 1ilzA1 TYR 39 H -0.22 0.54 0.38 -0.55 8.29 8.43 1ilzA1 TYR 39 HA 0.02 0.11 0.77 -0.75 4.56 4.71 1ilzA1 TYR 39 HB2 0.15 0.13 0.06 -0.04 3.06 3.36 1ilzA1 TYR 39 HB3 -0.09 0.02 -0.31 -0.04 2.98 2.56 1ilzA1 TYR 39 HD2 0.03 -0.00 -0.42 -0.04 7.15 6.72 1ilzA1 TYR 39 HE2 0.05 0.01 -0.27 -0.04 6.85 6.60 1ilzA1 LEU 40 H 0.29 0.69 0.22 -0.55 8.37 9.02 1ilzA1 LEU 40 HA 0.20 0.17 0.85 -0.75 4.35 4.81 1ilzA1 LEU 40 HB2 0.01 0.05 -0.13 -0.04 1.64 1.53 1ilzA1 LEU 40 HB3 0.04 -0.05 0.12 -0.04 1.64 1.71 1ilzA1 LEU 40 HG -0.09 -0.04 -0.13 -0.04 1.64 1.34 1ilzA1 LEU 40 HD13 0.12 0.03 -0.12 -0.04 0.93 0.92 1ilzA1 LEU 40 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1ilzA1 ILE 41 H 0.15 0.83 0.33 -0.55 8.25 9.02 1ilzA1 ILE 41 HA 0.00 0.17 0.99 -0.75 4.18 4.59 1ilzA1 ILE 41 HB 0.01 -0.03 -0.33 -0.04 1.89 1.50 1ilzA1 ILE 41 HG12 0.26 0.09 -0.04 -0.04 1.49 1.76 1ilzA1 ILE 41 HG13 0.07 -0.06 -0.15 -0.04 1.21 1.03 1ilzA1 ILE 41 HG23 0.06 -0.02 -0.37 -0.04 0.93 0.55 1ilzA1 ILE 41 HD13 -0.09 -0.01 -0.24 -0.04 0.88 0.49 1ilzA1 TYR 42 H 0.10 0.68 0.40 -0.55 8.29 8.91 1ilzA1 TYR 42 HA 0.02 0.06 0.89 -0.75 4.56 4.77 1ilzA1 TYR 42 HB2 0.00 0.06 0.32 -0.04 3.06 3.40 1ilzA1 TYR 42 HB3 -0.01 0.02 0.07 -0.04 2.98 3.02 1ilzA1 TYR 42 HD2 -0.02 0.04 0.09 -0.04 7.15 7.21 1ilzA1 TYR 42 HE2 -0.06 -0.01 0.01 -0.04 6.85 6.74 1ilzA1 THR 43 H 0.13 0.60 0.41 -0.55 8.28 8.87 1ilzA1 THR 43 HA 0.08 0.30 1.32 -0.75 4.39 5.34 1ilzA1 THR 43 HB 0.11 -0.00 -0.03 -0.04 4.32 4.36 1ilzA1 THR 43 HG23 0.07 -0.01 -0.29 -0.04 1.22 0.95 1ilzA1 GLN 44 H 0.07 0.67 0.41 -0.55 8.47 9.07 1ilzA1 GLN 44 HA 0.06 0.14 0.83 -0.75 4.36 4.64 1ilzA1 GLN 44 HB2 0.04 -0.00 -0.02 -0.04 2.15 2.12 1ilzA1 GLN 44 HB3 0.04 -0.00 0.19 -0.04 2.02 2.20 1ilzA1 GLN 44 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.32 1ilzA1 GLN 44 HG3 0.03 0.09 -0.22 -0.04 2.39 2.25 1ilzA1 GLN 44 HE21 0.03 -0.14 -0.03 -0.04 6.97 6.79 1ilzA1 GLN 44 HE22 0.03 0.24 -0.01 -0.04 7.69 7.91 1ilzA1 THR 45 H 0.07 0.67 0.29 -0.55 8.28 8.77 1ilzA1 THR 45 HA 0.07 0.21 1.09 -0.75 4.39 5.01 1ilzA1 THR 45 HB 0.11 -0.03 -0.03 -0.04 4.32 4.32 1ilzA1 THR 45 HG23 0.08 0.05 -0.19 -0.04 1.22 1.12 1ilzA1 SER 46 H 0.03 0.32 0.36 -0.55 8.46 8.64 1ilzA1 SER 46 HA 0.02 0.11 0.53 -0.75 4.49 4.40 1ilzA1 SER 46 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 1ilzA1 SER 46 HB3 -0.00 0.11 0.27 -0.04 3.93 4.26 1ilzA1 ASP 47 H 0.05 0.09 0.04 -0.55 8.40 8.03 1ilzA1 ASP 47 HA 0.09 0.18 0.77 -0.75 4.63 4.91 1ilzA1 ASP 47 HB2 0.07 0.05 0.09 -0.04 2.71 2.87 1ilzA1 ASP 47 HB3 0.24 0.01 -0.00 -0.04 2.70 2.91 1ilzA1 LEU 48 H 0.08 0.24 0.03 -0.55 8.37 8.17 1ilzA1 LEU 48 HA 0.06 0.10 0.69 -0.75 4.35 4.44 1ilzA1 LEU 48 HB2 0.06 -0.01 -0.14 -0.04 1.64 1.51 1ilzA1 LEU 48 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1ilzA1 LEU 48 HG 0.02 -0.03 -0.34 -0.04 1.64 1.26 1ilzA1 LEU 48 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.84 1ilzA1 LEU 48 HD23 0.13 0.05 -0.52 -0.04 0.89 0.51 1ilzA1 ASN 49 H -0.26 0.19 -0.01 -0.55 8.53 7.90 1ilzA1 ASN 49 HA -0.76 0.05 0.37 -0.75 4.76 3.67 1ilzA1 ASN 49 HB2 -2.17 0.07 0.02 -0.04 2.88 0.76 1ilzA1 ASN 49 HB3 -0.60 0.03 0.11 -0.04 2.79 2.28 1ilzA1 ASN 49 HD21 -0.37 0.04 0.01 -0.04 7.03 6.67 1ilzA1 ASN 49 HD22 -0.43 0.12 -0.01 -0.04 7.74 7.37 1ilzA1 LYS 50 H -0.22 0.36 0.29 -0.55 8.42 8.31 1ilzA1 LYS 50 HA -0.22 0.12 0.42 -0.75 4.32 3.89 1ilzA1 LYS 50 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.76 1ilzA1 LYS 50 HB3 -0.14 0.01 -0.06 -0.04 1.79 1.55 1ilzA1 LYS 50 HG2 -0.09 0.08 -0.05 -0.04 1.46 1.36 1ilzA1 LYS 50 HG3 -0.08 0.11 -0.01 -0.04 1.46 1.44 1ilzA1 LYS 50 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1ilzA1 LYS 50 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1ilzA1 LYS 50 HE2 0.02 0.11 0.06 -0.04 2.99 3.14 1ilzA1 LYS 50 HE3 0.01 -0.08 0.03 -0.04 2.99 2.90 1ilzA1 GLU 51 H -0.23 0.07 -0.05 -0.55 8.60 7.84 1ilzA1 GLU 51 HA -0.15 0.10 0.34 -0.75 4.29 3.82 1ilzA1 GLU 51 HB2 -0.14 0.00 0.11 -0.04 2.09 2.02 1ilzA1 GLU 51 HB3 -0.21 -0.04 0.06 -0.04 1.99 1.76 1ilzA1 GLU 51 HG2 -0.09 0.02 -0.02 -0.04 2.34 2.20 1ilzA1 GLU 51 HG3 -0.12 0.03 -0.10 -0.04 2.34 2.11 1ilzA1 ALA 52 H -0.30 0.08 -0.26 -0.55 8.40 7.38 1ilzA1 ALA 52 HA -0.19 0.10 0.33 -0.75 4.34 3.83 1ilzA1 ALA 52 HB3 -0.22 0.02 0.06 -0.04 1.41 1.23 1ilzA1 ILE 53 H -0.30 0.21 -0.40 -0.55 8.25 7.21 1ilzA1 ILE 53 HA -0.66 0.18 0.90 -0.75 4.18 3.84 1ilzA1 ILE 53 HB -0.44 -0.06 0.19 -0.04 1.89 1.54 1ilzA1 ILE 53 HG12 -0.26 0.29 0.12 -0.04 1.49 1.59 1ilzA1 ILE 53 HG13 -0.36 0.08 -0.15 -0.04 1.21 0.74 1ilzA1 ILE 53 HG23 -0.09 0.00 -0.06 -0.04 0.93 0.74 1ilzA1 ILE 53 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 1ilzA1 ALA 54 H -0.29 0.38 -0.38 -0.55 8.40 7.56 1ilzA1 ALA 54 HA -0.25 -0.00 0.38 -0.75 4.34 3.72 1ilzA1 ALA 54 HB3 -0.16 -0.00 0.10 -0.04 1.41 1.30 1ilzA1 SER 55 H -0.36 0.10 -0.41 -0.55 8.46 7.25 1ilzA1 SER 55 HA -0.13 0.03 0.32 -0.75 4.49 3.96 1ilzA1 SER 55 HB2 -0.37 0.01 0.01 -0.04 3.95 3.55 1ilzA1 SER 55 HB3 -0.09 -0.00 0.09 -0.04 3.93 3.88 1ilzA1 TYR 56 H -0.49 0.59 -0.31 -0.55 8.29 7.53 1ilzA1 TYR 56 HA -0.12 0.06 0.55 -0.75 4.56 4.29 1ilzA1 TYR 56 HB2 -0.94 0.04 0.15 -0.04 3.06 2.27 1ilzA1 TYR 56 HB3 -0.82 -0.11 0.10 -0.04 2.98 2.11 1ilzA1 TYR 56 HD2 -0.33 -0.02 -0.02 -0.04 7.15 6.74 1ilzA1 TYR 56 HE2 0.04 0.04 0.06 -0.04 6.85 6.94 1ilzA1 ASP 57 H 0.11 0.17 0.21 -0.55 8.40 8.34 1ilzA1 ASP 57 HA 0.01 0.19 0.48 -0.75 4.63 4.55 1ilzA1 ASP 57 HB2 0.07 0.01 0.19 -0.04 2.71 2.94 1ilzA1 ASP 57 HB3 0.07 0.05 0.15 -0.04 2.70 2.93 1ilzA1 TRP 58 H -0.24 0.04 -0.40 -0.55 7.97 6.81 1ilzA1 TRP 58 HA 0.04 0.23 0.88 -0.75 4.62 5.02 1ilzA1 TRP 58 HB2 0.04 -0.01 0.03 -0.04 3.23 3.25 1ilzA1 TRP 58 HB3 0.04 0.08 -0.01 -0.04 3.23 3.29 1ilzA1 TRP 58 HD1 0.01 -0.03 -0.01 -0.04 7.22 7.15 1ilzA1 TRP 58 HE1 -0.28 0.06 -0.00 -0.04 10.20 9.94 1ilzA1 TRP 58 HE3 0.05 -0.04 -0.37 -0.04 7.59 7.19 1ilzA1 TRP 58 HZ2 -0.02 0.14 -0.05 -0.04 7.44 7.47 1ilzA1 TRP 58 HZ3 0.06 -0.05 -0.12 -0.04 7.13 6.98 1ilzA1 TRP 58 HH2 0.11 -0.07 -0.10 -0.04 7.19 7.08 1ilzA1 ALA 59 H -0.41 0.35 -0.25 -0.55 8.40 7.54 1ilzA1 ALA 59 HA -0.64 -0.00 0.20 -0.75 4.34 3.15 1ilzA1 ALA 59 HB3 -0.33 0.06 0.04 -0.04 1.41 1.14 1ilzA1 GLU 60 H -0.05 0.15 -0.30 -0.55 8.60 7.85 1ilzA1 GLU 60 HA -0.02 0.04 0.39 -0.75 4.29 3.94 1ilzA1 GLU 60 HB2 0.02 0.00 -0.01 -0.04 2.09 2.07 1ilzA1 GLU 60 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1ilzA1 GLU 60 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1ilzA1 GLU 60 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1ilzA1 ASN 61 H 0.13 0.25 -0.30 -0.55 8.53 8.06 1ilzA1 ASN 61 HA 0.08 0.09 0.45 -0.75 4.76 4.62 1ilzA1 ASN 61 HB2 0.21 0.09 0.04 -0.04 2.88 3.18 1ilzA1 ASN 61 HB3 0.11 -0.10 0.11 -0.04 2.79 2.87 1ilzA1 ASN 61 HD21 0.06 0.00 -0.02 -0.04 7.03 7.02 1ilzA1 ASN 61 HD22 0.07 -0.06 -0.03 -0.04 7.74 7.67 1ilzA1 ALA 62 H 0.14 0.49 -0.67 -0.55 8.40 7.81 1ilzA1 ALA 62 HA 0.43 -0.08 0.33 -0.75 4.34 4.26 1ilzA1 ALA 62 HB3 0.17 -0.02 -0.01 -0.04 1.41 1.51 1ilzA1 ARG 63 H 0.15 0.06 0.20 -0.55 8.46 8.32 1ilzA1 ARG 63 HA 0.07 0.18 0.75 -0.75 4.34 4.58 1ilzA1 ARG 63 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 1ilzA1 ARG 63 HB3 0.03 -0.10 0.13 -0.04 1.80 1.81 1ilzA1 ARG 63 HG2 0.04 0.05 -0.01 -0.04 1.67 1.71 1ilzA1 ARG 63 HG3 0.05 0.17 0.09 -0.04 1.67 1.95 1ilzA1 ARG 63 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1ilzA1 ARG 63 HD3 -0.02 -0.09 -0.09 -0.04 3.22 2.98 1ilzA1 LYS 64 H 0.05 0.17 0.14 -0.55 8.42 8.23 1ilzA1 LYS 64 HA 0.08 0.11 0.47 -0.75 4.32 4.22 1ilzA1 LYS 64 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1ilzA1 LYS 64 HB3 0.06 0.12 0.14 -0.04 1.79 2.06 1ilzA1 LYS 64 HG2 0.06 -0.13 -0.11 -0.04 1.46 1.24 1ilzA1 LYS 64 HG3 0.05 0.02 0.00 -0.04 1.46 1.49 1ilzA1 LYS 64 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1ilzA1 LYS 64 HD3 0.04 0.22 -0.09 -0.04 1.68 1.82 1ilzA1 LYS 64 HE2 0.05 -0.26 0.04 -0.04 2.99 2.78 1ilzA1 LYS 64 HE3 0.03 0.02 0.04 -0.04 2.99 3.04 1ilzA1 ASP 65 H 0.04 0.04 -0.24 -0.55 8.40 7.69 1ilzA1 ASP 65 HA 0.06 0.29 1.07 -0.75 4.63 5.30 1ilzA1 ASP 65 HB2 0.02 0.09 0.09 -0.04 2.71 2.88 1ilzA1 ASP 65 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 1ilzA1 GLU 66 H 0.10 0.35 0.12 -0.55 8.60 8.63 1ilzA1 GLU 66 HA 0.02 0.16 1.02 -0.75 4.29 4.73 1ilzA1 GLU 66 HB2 0.23 -0.02 -0.15 -0.04 2.09 2.11 1ilzA1 GLU 66 HB3 0.18 -0.09 -0.11 -0.04 1.99 1.92 1ilzA1 GLU 66 HG2 0.11 0.07 -0.39 -0.04 2.34 2.08 1ilzA1 GLU 66 HG3 0.14 -0.01 -0.64 -0.04 2.34 1.79 1ilzA1 VAL 67 H -0.04 0.51 0.41 -0.55 8.24 8.57 1ilzA1 VAL 67 HA -0.04 0.18 0.96 -0.75 4.13 4.47 1ilzA1 VAL 67 HB -0.02 -0.04 0.26 -0.04 2.12 2.28 1ilzA1 VAL 67 HG13 0.16 0.01 -0.19 -0.04 0.97 0.91 1ilzA1 VAL 67 HG23 -0.22 -0.01 0.05 -0.04 0.95 0.73 1ilzA1 LYS 68 H -0.01 0.77 0.39 -0.55 8.42 9.02 1ilzA1 LYS 68 HA -0.34 0.40 1.17 -0.75 4.32 4.79 1ilzA1 LYS 68 HB2 -0.14 -0.07 -0.09 -0.04 1.87 1.53 1ilzA1 LYS 68 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1ilzA1 LYS 68 HG2 -0.34 0.02 -0.30 -0.04 1.46 0.79 1ilzA1 LYS 68 HG3 -1.35 0.02 -0.10 -0.04 1.46 -0.02 1ilzA1 LYS 68 HD2 0.12 -0.04 -0.17 -0.04 1.69 1.56 1ilzA1 LYS 68 HD3 0.12 -0.03 -0.20 -0.04 1.68 1.52 1ilzA1 LYS 68 HE2 -0.01 0.02 -0.20 -0.04 2.99 2.75 1ilzA1 LYS 68 HE3 -0.01 -0.01 -0.20 -0.04 2.99 2.73 1ilzA1 PHE 69 H -0.57 0.50 0.36 -0.55 8.34 8.09 1ilzA1 PHE 69 HA -0.20 0.15 0.80 -0.75 4.62 4.61 1ilzA1 PHE 69 HB2 -0.11 0.24 0.29 -0.04 3.15 3.53 1ilzA1 PHE 69 HB3 -0.04 -0.08 -0.10 -0.04 3.06 2.80 1ilzA1 PHE 69 HD2 -0.01 0.02 -0.33 -0.04 7.28 6.92 1ilzA1 PHE 69 HE2 0.04 -0.01 -0.13 -0.04 7.38 7.24 1ilzA1 PHE 69 HZ -0.10 0.00 -0.10 -0.04 7.32 7.09 1ilzA1 GLN 70 H -0.36 0.60 0.34 -0.55 8.47 8.51 1ilzA1 GLN 70 HA -0.23 0.37 1.15 -0.75 4.36 4.90 1ilzA1 GLN 70 HB2 -0.56 -0.02 -0.12 -0.04 2.15 1.40 1ilzA1 GLN 70 HB3 -1.19 -0.11 0.03 -0.04 2.02 0.71 1ilzA1 GLN 70 HG2 -0.16 0.16 -0.30 -0.04 2.40 2.06 1ilzA1 GLN 70 HG3 -0.16 0.07 -0.06 -0.04 2.39 2.19 1ilzA1 GLN 70 HE21 0.17 -0.09 -0.12 -0.04 6.97 6.89 1ilzA1 GLN 70 HE22 0.04 0.34 -0.14 -0.04 7.69 7.89 1ilzA1 LEU 71 H -0.04 0.71 0.42 -0.55 8.37 8.91 1ilzA1 LEU 71 HA 0.00 0.11 0.93 -0.75 4.35 4.63 1ilzA1 LEU 71 HB2 0.09 0.00 -0.00 -0.04 1.64 1.69 1ilzA1 LEU 71 HB3 0.10 -0.06 0.17 -0.04 1.64 1.81 1ilzA1 LEU 71 HG 0.16 0.03 -0.20 -0.04 1.64 1.60 1ilzA1 LEU 71 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1ilzA1 LEU 71 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 1ilzA1 SER 72 H 0.04 0.21 0.07 -0.55 8.46 8.23 1ilzA1 SER 72 HA 0.04 0.42 1.04 -0.75 4.49 5.23 1ilzA1 SER 72 HB2 0.03 0.09 -0.34 -0.04 3.95 3.68 1ilzA1 SER 72 HB3 0.07 0.17 -0.20 -0.04 3.93 3.94 1ilzA1 LEU 73 H 0.10 0.64 0.38 -0.55 8.37 8.93 1ilzA1 LEU 73 HA 0.02 0.29 1.09 -0.75 4.35 5.00 1ilzA1 LEU 73 HB2 -0.06 -0.09 0.04 -0.04 1.64 1.50 1ilzA1 LEU 73 HB3 -0.30 0.10 0.08 -0.04 1.64 1.48 1ilzA1 LEU 73 HG 0.10 -0.15 -0.34 -0.04 1.64 1.21 1ilzA1 LEU 73 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.00 1ilzA1 LEU 73 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1ilzA1 ALA 74 H -0.11 0.85 0.27 -0.55 8.40 8.86 1ilzA1 ALA 74 HA -0.14 0.14 1.08 -0.75 4.34 4.67 1ilzA1 ALA 74 HB3 0.20 -0.01 -0.17 -0.04 1.41 1.40 1ilzA1 PHE 75 H 0.11 0.84 0.30 -0.55 8.34 9.04 1ilzA1 PHE 75 HA 0.05 0.28 1.03 -0.75 4.62 5.23 1ilzA1 PHE 75 HB2 -0.02 -0.10 0.06 -0.04 3.15 3.05 1ilzA1 PHE 75 HB3 0.02 0.10 0.00 -0.04 3.06 3.14 1ilzA1 PHE 75 HD2 0.06 0.04 -0.18 -0.04 7.28 7.15 1ilzA1 PHE 75 HE2 0.10 -0.02 -0.20 -0.04 7.38 7.22 1ilzA1 PHE 75 HZ 0.09 -0.02 -0.13 -0.04 7.32 7.22 1ilzA1 PRO 76 HA -0.10 -0.02 0.61 -0.51 4.44 4.41 1ilzA1 PRO 76 HB2 -0.10 -0.06 -0.01 -0.04 2.28 2.07 1ilzA1 PRO 76 HB3 -0.25 0.07 0.04 -0.04 2.02 1.84 1ilzA1 PRO 76 HG2 -0.07 -0.01 0.17 -0.04 2.03 2.08 1ilzA1 PRO 76 HG3 -0.46 0.22 0.11 -0.04 2.03 1.86 1ilzA1 PRO 76 HD2 -0.03 0.11 0.25 -0.04 3.68 3.98 1ilzA1 PRO 76 HD3 -0.64 0.15 0.05 -0.04 3.65 3.17 1ilzA1 LEU 77 H -0.04 0.53 0.51 -0.55 8.37 8.82 1ilzA1 LEU 77 HA 0.02 0.15 0.78 -0.75 4.35 4.54 1ilzA1 LEU 77 HB2 0.04 0.11 0.08 -0.04 1.64 1.82 1ilzA1 LEU 77 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 1ilzA1 LEU 77 HG -0.04 0.04 0.04 -0.04 1.64 1.65 1ilzA1 LEU 77 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.73 1ilzA1 LEU 77 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.75 1ilzA1 TRP 78 H 0.10 0.11 0.00 -0.55 7.97 7.63 1ilzA1 TRP 78 HA -0.06 0.12 0.68 -0.75 4.62 4.60 1ilzA1 TRP 78 HB2 -0.06 0.15 -0.34 -0.04 3.23 2.94 1ilzA1 TRP 78 HB3 -0.08 -0.14 0.13 -0.04 3.23 3.10 1ilzA1 TRP 78 HD1 -0.04 0.31 -0.28 -0.04 7.22 7.17 1ilzA1 TRP 78 HE1 -0.03 0.04 -0.11 -0.04 10.20 10.07 1ilzA1 TRP 78 HE3 -0.05 -0.01 -0.02 -0.04 7.59 7.47 1ilzA1 TRP 78 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 1ilzA1 TRP 78 HZ3 -0.03 -0.02 0.00 -0.04 7.13 7.03 1ilzA1 TRP 78 HH2 -0.02 -0.02 0.01 -0.04 7.19 7.12 1ilzA1 ARG 79 H 0.18 0.19 0.10 -0.55 8.46 8.38 1ilzA1 ARG 79 HA 0.02 0.10 0.72 -0.75 4.34 4.44 1ilzA1 ARG 79 HB2 0.09 -0.01 0.09 -0.04 1.90 2.03 1ilzA1 ARG 79 HB3 0.04 0.03 0.15 -0.04 1.80 1.97 1ilzA1 ARG 79 HG2 -0.01 0.02 0.03 -0.04 1.67 1.66 1ilzA1 ARG 79 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 1ilzA1 ARG 79 HD2 0.03 -0.07 0.04 -0.04 3.22 3.18 1ilzA1 ARG 79 HD3 0.02 0.01 0.10 -0.04 3.22 3.30 1ilzA1 GLY 80 H -0.03 0.65 0.29 -0.55 8.43 8.79 1ilzA1 GLY 80 HA2 -0.03 0.31 0.30 -0.51 4.01 4.09 1ilzA1 GLY 80 HA3 0.05 0.01 0.23 -0.51 4.01 3.78 1ilzA1 ILE 81 H -0.30 0.14 -0.47 -0.55 8.25 7.07 1ilzA1 ILE 81 HA -0.70 0.09 0.30 -0.75 4.18 3.12 1ilzA1 ILE 81 HB -1.35 0.10 0.01 -0.04 1.89 0.60 1ilzA1 ILE 81 HG12 -0.77 -0.00 -0.06 -0.04 1.49 0.61 1ilzA1 ILE 81 HG13 -2.29 0.01 0.05 -0.04 1.21 -1.06 1ilzA1 ILE 81 HG23 -0.43 -0.02 -0.19 -0.04 0.93 0.25 1ilzA1 ILE 81 HD13 -0.81 -0.01 -0.01 -0.04 0.88 0.01 1ilzA1 LEU 82 H -0.22 0.06 -0.44 -0.55 8.37 7.22 1ilzA1 LEU 82 HA -0.07 0.18 0.76 -0.75 4.35 4.46 1ilzA1 LEU 82 HB2 -0.15 -0.05 0.03 -0.04 1.64 1.42 1ilzA1 LEU 82 HB3 0.17 0.01 0.15 -0.04 1.64 1.93 1ilzA1 LEU 82 HG -0.18 -0.02 -0.32 -0.04 1.64 1.09 1ilzA1 LEU 82 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 1ilzA1 LEU 82 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1ilzA1 GLY 83 H -0.02 0.28 -0.23 -0.55 8.43 7.91 1ilzA1 GLY 83 HA2 0.03 0.01 0.33 -0.51 4.01 3.86 1ilzA1 GLY 83 HA3 0.06 0.18 0.66 -0.51 4.01 4.40 1ilzA1 PRO 84 HA 0.03 0.02 0.56 -0.51 4.44 4.53 1ilzA1 PRO 84 HB2 0.03 0.05 0.03 -0.04 2.28 2.36 1ilzA1 PRO 84 HB3 0.03 0.02 0.15 -0.04 2.02 2.18 1ilzA1 PRO 84 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1ilzA1 PRO 84 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 1ilzA1 PRO 84 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 1ilzA1 PRO 84 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1ilzA1 ASN 85 H 0.03 0.12 0.22 -0.55 8.53 8.36 1ilzA1 ASN 85 HA 0.04 0.02 0.38 -0.75 4.76 4.44 1ilzA1 ASN 85 HB2 0.08 0.26 -0.03 -0.04 2.88 3.15 1ilzA1 ASN 85 HB3 0.08 0.10 0.34 -0.04 2.79 3.26 1ilzA1 ASN 85 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1ilzA1 ASN 85 HD22 0.04 0.06 -0.22 -0.04 7.74 7.58 1ilzA1 SER 86 H -0.03 0.07 -0.21 -0.55 8.46 7.74 1ilzA1 SER 86 HA -0.28 0.31 1.04 -0.75 4.49 4.81 1ilzA1 SER 86 HB2 -0.69 -0.01 0.08 -0.04 3.95 3.29 1ilzA1 SER 86 HB3 -0.06 0.24 -0.27 -0.04 3.93 3.79 1ilzA1 VAL 87 H -0.38 0.60 0.35 -0.55 8.24 8.27 1ilzA1 VAL 87 HA -0.15 0.10 0.65 -0.75 4.13 3.98 1ilzA1 VAL 87 HB -0.06 0.10 -0.32 -0.04 2.12 1.80 1ilzA1 VAL 87 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.70 1ilzA1 VAL 87 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.61 1ilzA1 LEU 88 H -0.13 0.58 0.27 -0.55 8.37 8.54 1ilzA1 LEU 88 HA -0.21 0.28 1.11 -0.75 4.35 4.78 1ilzA1 LEU 88 HB2 -0.26 -0.03 0.15 -0.04 1.64 1.46 1ilzA1 LEU 88 HB3 -0.03 -0.03 0.27 -0.04 1.64 1.80 1ilzA1 LEU 88 HG -0.07 -0.02 0.02 -0.04 1.64 1.53 1ilzA1 LEU 88 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1ilzA1 LEU 88 HD23 -0.12 0.05 0.01 -0.04 0.89 0.79 1ilzA1 GLY 89 H -0.64 0.73 0.32 -0.55 8.43 8.29 1ilzA1 GLY 89 HA2 -0.26 0.10 1.15 -0.51 4.01 4.48 1ilzA1 GLY 89 HA3 -0.64 0.02 0.23 -0.51 4.01 3.11 1ilzA1 ALA 90 H -0.09 0.60 0.38 -0.55 8.40 8.74 1ilzA1 ALA 90 HA -0.07 0.28 0.94 -0.75 4.34 4.74 1ilzA1 ALA 90 HB3 0.09 -0.01 0.15 -0.04 1.41 1.60 1ilzA1 SER 91 H 0.20 0.43 0.42 -0.55 8.46 8.96 1ilzA1 SER 91 HA 0.09 0.18 0.97 -0.75 4.49 4.97 1ilzA1 SER 91 HB2 -0.43 0.09 0.07 -0.04 3.95 3.64 1ilzA1 SER 91 HB3 -0.30 -0.02 -0.17 -0.04 3.93 3.39 1ilzA1 TYR 92 H 0.19 0.71 0.34 -0.55 8.29 8.97 1ilzA1 TYR 92 HA 0.13 0.19 0.96 -0.75 4.56 5.09 1ilzA1 TYR 92 HB2 0.30 0.02 -0.06 -0.04 3.06 3.28 1ilzA1 TYR 92 HB3 0.26 -0.05 0.10 -0.04 2.98 3.25 1ilzA1 TYR 92 HD2 0.14 -0.00 -0.10 -0.04 7.15 7.14 1ilzA1 TYR 92 HE2 0.16 -0.03 -0.10 -0.04 6.85 6.85 1ilzA1 THR 93 H -0.26 0.56 0.18 -0.55 8.28 8.22 1ilzA1 THR 93 HA -0.18 0.40 1.25 -0.75 4.39 5.12 1ilzA1 THR 93 HB -0.07 0.08 0.17 -0.04 4.32 4.46 1ilzA1 THR 93 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 1ilzA1 GLN 94 H -0.23 0.75 0.40 -0.55 8.47 8.85 1ilzA1 GLN 94 HA -0.27 0.44 1.17 -0.75 4.36 4.94 1ilzA1 GLN 94 HB2 -0.27 -0.03 -0.07 -0.04 2.15 1.74 1ilzA1 GLN 94 HB3 0.00 -0.07 0.11 -0.04 2.02 2.03 1ilzA1 GLN 94 HG2 -0.20 -0.01 -0.29 -0.04 2.40 1.87 1ilzA1 GLN 94 HG3 -0.23 0.01 -0.09 -0.04 2.39 2.04 1ilzA1 GLN 94 HE21 0.16 0.01 -0.11 -0.04 6.97 6.99 1ilzA1 GLN 94 HE22 -0.04 -0.02 -0.19 -0.04 7.69 7.40 1ilzA1 LYS 95 H -0.19 0.43 0.33 -0.55 8.42 8.43 1ilzA1 LYS 95 HA -0.43 0.37 1.16 -0.75 4.32 4.66 1ilzA1 LYS 95 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 1ilzA1 LYS 95 HB3 -0.64 0.01 -0.02 -0.04 1.79 1.10 1ilzA1 LYS 95 HG2 -0.22 0.05 -0.03 -0.04 1.46 1.22 1ilzA1 LYS 95 HG3 -0.07 -0.02 -0.21 -0.04 1.46 1.12 1ilzA1 LYS 95 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.50 1ilzA1 LYS 95 HD3 0.06 -0.01 -0.12 -0.04 1.68 1.57 1ilzA1 LYS 95 HE2 0.34 -0.07 -0.05 -0.04 2.99 3.16 1ilzA1 LYS 95 HE3 0.24 0.12 -0.07 -0.04 2.99 3.24 1ilzA1 SER 96 H -0.95 0.65 0.35 -0.55 8.46 7.97 1ilzA1 SER 96 HA -0.16 0.29 1.25 -0.75 4.49 5.11 1ilzA1 SER 96 HB2 -1.91 -0.02 0.06 -0.04 3.95 2.03 1ilzA1 SER 96 HB3 -0.10 0.03 -0.04 -0.04 3.93 3.78 1ilzA1 TRP 97 H 0.47 0.72 0.37 -0.55 7.97 8.99 1ilzA1 TRP 97 HA 0.04 0.25 0.92 -0.75 4.62 5.07 1ilzA1 TRP 97 HB2 0.07 -0.06 0.14 -0.04 3.23 3.34 1ilzA1 TRP 97 HB3 0.07 -0.01 -0.07 -0.04 3.23 3.17 1ilzA1 TRP 97 HD1 0.03 -0.01 -0.16 -0.04 7.22 7.05 1ilzA1 TRP 97 HE1 -0.02 0.01 -0.20 -0.04 10.20 9.96 1ilzA1 TRP 97 HE3 -0.04 0.19 -0.16 -0.04 7.59 7.53 1ilzA1 TRP 97 HZ2 -0.09 0.08 -0.27 -0.04 7.44 7.13 1ilzA1 TRP 97 HZ3 -0.09 0.03 -0.22 -0.04 7.13 6.81 1ilzA1 TRP 97 HH2 -0.06 0.15 -0.11 -0.04 7.19 7.13 1ilzA1 TRP 98 H 0.20 0.40 0.19 -0.55 7.97 8.22 1ilzA1 TRP 98 HA -0.41 0.09 1.05 -0.75 4.62 4.60 1ilzA1 TRP 98 HB2 -0.82 0.01 -0.22 -0.04 3.23 2.17 1ilzA1 TRP 98 HB3 -0.29 0.03 0.19 -0.04 3.23 3.12 1ilzA1 TRP 98 HD1 -0.69 0.35 -0.29 -0.04 7.22 6.55 1ilzA1 TRP 98 HE1 -0.27 0.47 -0.15 -0.04 10.20 10.20 1ilzA1 TRP 98 HE3 0.02 -0.01 -0.06 -0.04 7.59 7.50 1ilzA1 TRP 98 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 1ilzA1 TRP 98 HZ3 0.04 -0.01 -0.06 -0.04 7.13 7.07 1ilzA1 TRP 98 HH2 0.04 0.00 -0.05 -0.04 7.19 7.14 1ilzA1 GLN 99 H -0.01 0.62 0.22 -0.55 8.47 8.75 1ilzA1 GLN 99 HA -0.11 0.10 0.59 -0.75 4.36 4.18 1ilzA1 GLN 99 HB2 -0.34 0.22 0.15 -0.04 2.15 2.13 1ilzA1 GLN 99 HB3 -0.19 -0.11 0.20 -0.04 2.02 1.88 1ilzA1 GLN 99 HG2 -0.05 -0.10 -0.06 -0.04 2.40 2.15 1ilzA1 GLN 99 HG3 -0.68 0.03 -0.08 -0.04 2.39 1.62 1ilzA1 GLN 99 HE21 0.19 0.44 -0.00 -0.04 6.97 7.55 1ilzA1 GLN 99 HE22 0.23 -0.09 -0.14 -0.04 7.69 7.65 1ilzA1 LEU 100 H -0.61 0.48 -0.18 -0.55 8.37 7.51 1ilzA1 LEU 100 HA -1.07 0.14 0.20 -0.75 4.35 2.87 1ilzA1 LEU 100 HB2 -1.61 0.02 0.07 -0.04 1.64 0.08 1ilzA1 LEU 100 HB3 -0.51 -0.07 0.13 -0.04 1.64 1.15 1ilzA1 LEU 100 HG -0.68 -0.00 -0.03 -0.04 1.64 0.89 1ilzA1 LEU 100 HD13 -0.23 -0.00 -0.32 -0.04 0.93 0.33 1ilzA1 LEU 100 HD23 -0.97 0.01 -0.01 -0.04 0.89 -0.11 1ilzA1 SER 101 H -0.23 0.13 -0.09 -0.55 8.46 7.72 1ilzA1 SER 101 HA -0.15 0.11 0.41 -0.75 4.49 4.10 1ilzA1 SER 101 HB2 -0.09 0.00 0.11 -0.04 3.95 3.94 1ilzA1 SER 101 HB3 -0.11 -0.00 0.08 -0.04 3.93 3.86 1ilzA1 ASN 102 H -0.17 0.27 -0.56 -0.55 8.53 7.53 1ilzA1 ASN 102 HA -0.05 0.06 0.47 -0.75 4.76 4.49 1ilzA1 ASN 102 HB2 -0.07 -0.07 0.14 -0.04 2.88 2.84 1ilzA1 ASN 102 HB3 -0.16 0.14 0.23 -0.04 2.79 2.97 1ilzA1 ASN 102 HD21 0.15 0.26 -0.13 -0.04 7.03 7.27 1ilzA1 ASN 102 HD22 0.07 -0.20 0.07 -0.04 7.74 7.64 1ilzA1 SER 103 H -0.07 0.71 0.14 -0.55 8.46 8.70 1ilzA1 SER 103 HA -0.06 0.03 0.38 -0.75 4.49 4.09 1ilzA1 SER 103 HB2 -0.05 0.09 0.13 -0.04 3.95 4.07 1ilzA1 SER 103 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 1ilzA1 GLU 104 H -0.02 0.12 -0.18 -0.55 8.60 7.97 1ilzA1 GLU 104 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1ilzA1 GLU 104 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 1ilzA1 GLU 104 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 1ilzA1 GLU 104 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 1ilzA1 GLU 104 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1ilzA1 GLU 105 H -0.03 0.35 -0.59 -0.55 8.60 7.79 1ilzA1 GLU 105 HA 0.03 0.19 0.83 -0.75 4.29 4.59 1ilzA1 GLU 105 HB2 -0.10 0.07 0.01 -0.04 2.09 2.04 1ilzA1 GLU 105 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1ilzA1 GLU 105 HG2 0.07 -0.10 -0.21 -0.04 2.34 2.06 1ilzA1 GLU 105 HG3 0.22 0.02 -0.06 -0.04 2.34 2.48 1ilzA1 SER 106 H -0.02 0.53 -0.17 -0.55 8.46 8.26 1ilzA1 SER 106 HA -0.01 0.02 0.33 -0.75 4.49 4.07 1ilzA1 SER 106 HB2 -0.01 0.15 -0.10 -0.04 3.95 3.96 1ilzA1 SER 106 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 1ilzA1 SER 107 H -0.08 0.20 -0.18 -0.55 8.46 7.85 1ilzA1 SER 107 HA -0.16 0.25 0.20 -0.75 4.49 4.02 1ilzA1 SER 107 HB2 0.11 -0.00 -0.21 -0.04 3.95 3.82 1ilzA1 SER 107 HB3 -0.11 -0.12 -0.04 -0.04 3.93 3.62 1ilzA1 PRO 108 HA -0.10 0.12 0.46 -0.51 4.44 4.41 1ilzA1 PRO 108 HB2 -1.10 0.04 -0.09 -0.04 2.28 1.09 1ilzA1 PRO 108 HB3 -0.72 0.11 0.02 -0.04 2.02 1.39 1ilzA1 PRO 108 HG2 -1.27 -0.13 -0.08 -0.04 2.03 0.51 1ilzA1 PRO 108 HG3 -1.62 0.00 -0.06 -0.04 2.03 0.32 1ilzA1 PRO 108 HD2 -0.33 0.07 0.09 -0.04 3.68 3.46 1ilzA1 PRO 108 HD3 -0.32 0.29 -0.32 -0.04 3.65 3.25 1ilzA1 PHE 109 H 0.10 0.20 0.15 -0.55 8.34 8.24 1ilzA1 PHE 109 HA 0.13 0.03 0.92 -0.75 4.62 4.94 1ilzA1 PHE 109 HB2 -0.10 0.01 0.13 -0.04 3.15 3.16 1ilzA1 PHE 109 HB3 -0.03 -0.01 -0.09 -0.04 3.06 2.89 1ilzA1 PHE 109 HD2 -0.24 0.06 -0.08 -0.04 7.28 6.98 1ilzA1 PHE 109 HE2 -0.73 -0.01 -0.12 -0.04 7.38 6.48 1ilzA1 PHE 109 HZ -0.74 -0.01 -0.09 -0.04 7.32 6.44 1ilzA1 ARG 110 H 0.25 0.33 0.21 -0.55 8.46 8.70 1ilzA1 ARG 110 HA 0.69 0.11 0.57 -0.75 4.34 4.95 1ilzA1 ARG 110 HB2 0.58 -0.01 -0.04 -0.04 1.90 2.38 1ilzA1 ARG 110 HB3 0.34 -0.01 0.01 -0.04 1.80 2.10 1ilzA1 ARG 110 HG2 0.19 -0.03 -0.32 -0.04 1.67 1.47 1ilzA1 ARG 110 HG3 0.41 0.02 -0.03 -0.04 1.67 2.03 1ilzA1 ARG 110 HD2 0.04 -0.01 -0.14 -0.04 3.22 3.08 1ilzA1 ARG 110 HD3 0.30 0.03 -0.14 -0.04 3.22 3.37 1ilzA1 GLU 111 H 0.37 0.35 0.16 -0.55 8.60 8.93 1ilzA1 GLU 111 HA 0.19 0.19 0.75 -0.75 4.29 4.67 1ilzA1 GLU 111 HB2 0.07 0.12 -0.24 -0.04 2.09 2.01 1ilzA1 GLU 111 HB3 0.10 -0.09 -0.07 -0.04 1.99 1.89 1ilzA1 GLU 111 HG2 -0.20 -0.15 -0.15 -0.04 2.34 1.79 1ilzA1 GLU 111 HG3 0.15 0.13 -0.36 -0.04 2.34 2.22 1ilzA1 THR 112 H 0.08 0.35 0.24 -0.55 8.28 8.40 1ilzA1 THR 112 HA -0.02 0.30 1.00 -0.75 4.39 4.91 1ilzA1 THR 112 HB -0.19 0.04 0.05 -0.04 4.32 4.18 1ilzA1 THR 112 HG23 -0.76 -0.01 -0.18 -0.04 1.22 0.23 1ilzA1 ASN 113 H -0.18 0.55 0.29 -0.55 8.53 8.65 1ilzA1 ASN 113 HA -0.08 0.25 1.05 -0.75 4.76 5.23 1ilzA1 ASN 113 HB2 0.11 -0.00 0.19 -0.04 2.88 3.13 1ilzA1 ASN 113 HB3 0.05 0.06 -0.03 -0.04 2.79 2.83 1ilzA1 ASN 113 HD21 0.03 -0.21 -0.13 -0.04 7.03 6.69 1ilzA1 ASN 113 HD22 0.03 0.54 -0.68 -0.04 7.74 7.59 1ilzA1 TYR 114 H 0.07 0.67 0.38 -0.55 8.29 8.86 1ilzA1 TYR 114 HA 0.02 0.09 0.78 -0.75 4.56 4.69 1ilzA1 TYR 114 HB2 0.15 -0.05 0.21 -0.04 3.06 3.33 1ilzA1 TYR 114 HB3 0.25 0.01 0.06 -0.04 2.98 3.25 1ilzA1 TYR 114 HD2 0.18 0.03 -0.07 -0.04 7.15 7.24 1ilzA1 TYR 114 HE2 0.04 0.06 -0.29 -0.04 6.85 6.62 1ilzA1 GLU 115 H -0.11 0.40 0.29 -0.55 8.60 8.64 1ilzA1 GLU 115 HA 0.08 0.56 1.25 -0.75 4.29 5.42 1ilzA1 GLU 115 HB2 -0.02 -0.08 -0.16 -0.04 2.09 1.79 1ilzA1 GLU 115 HB3 -0.07 -0.02 0.27 -0.04 1.99 2.13 1ilzA1 GLU 115 HG2 -0.07 -0.02 -0.14 -0.04 2.34 2.07 1ilzA1 GLU 115 HG3 -0.08 0.02 -0.14 -0.04 2.34 2.10 1ilzA1 PRO 116 HA 0.22 0.30 0.98 -0.51 4.44 5.43 1ilzA1 PRO 116 HB2 0.17 0.03 0.07 -0.04 2.28 2.52 1ilzA1 PRO 116 HB3 0.29 -0.03 0.13 -0.04 2.02 2.37 1ilzA1 PRO 116 HG2 0.19 -0.03 0.13 -0.04 2.03 2.28 1ilzA1 PRO 116 HG3 0.16 -0.01 0.05 -0.04 2.03 2.19 1ilzA1 PRO 116 HD2 0.23 0.50 0.31 -0.04 3.68 4.68 1ilzA1 PRO 116 HD3 0.30 -0.02 -0.07 -0.04 3.65 3.81 1ilzA1 GLN 117 H 0.16 0.47 0.46 -0.55 8.47 9.01 1ilzA1 GLN 117 HA 0.18 0.33 1.07 -0.75 4.36 5.19 1ilzA1 GLN 117 HB2 0.10 -0.11 0.02 -0.04 2.15 2.12 1ilzA1 GLN 117 HB3 0.37 0.02 -0.09 -0.04 2.02 2.28 1ilzA1 GLN 117 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 1ilzA1 GLN 117 HG3 -0.04 0.02 -0.38 -0.04 2.39 1.95 1ilzA1 GLN 117 HE21 -0.08 -0.01 -0.21 -0.04 6.97 6.62 1ilzA1 GLN 117 HE22 -0.45 -0.04 -0.18 -0.04 7.69 6.97 1ilzA1 LEU 118 H 0.29 0.52 0.35 -0.55 8.37 8.99 1ilzA1 LEU 118 HA 0.03 0.25 1.04 -0.75 4.35 4.92 1ilzA1 LEU 118 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 1ilzA1 LEU 118 HB3 0.16 -0.09 0.23 -0.04 1.64 1.89 1ilzA1 LEU 118 HG 0.01 -0.00 -0.10 -0.04 1.64 1.50 1ilzA1 LEU 118 HD13 -0.05 0.05 0.04 -0.04 0.93 0.93 1ilzA1 LEU 118 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1ilzA1 PHE 119 H -0.38 0.91 0.39 -0.55 8.34 8.71 1ilzA1 PHE 119 HA -0.00 0.17 1.13 -0.75 4.62 5.15 1ilzA1 PHE 119 HB2 0.03 0.06 -0.23 -0.04 3.15 2.98 1ilzA1 PHE 119 HB3 0.11 -0.03 -0.43 -0.04 3.06 2.66 1ilzA1 PHE 119 HD2 0.06 -0.03 -0.53 -0.04 7.28 6.74 1ilzA1 PHE 119 HE2 -0.05 -0.01 -0.40 -0.04 7.38 6.88 1ilzA1 PHE 119 HZ 0.06 0.05 -0.29 -0.04 7.32 7.10 1ilzA1 LEU 120 H 0.14 0.83 0.49 -0.55 8.37 9.29 1ilzA1 LEU 120 HA -0.10 0.20 1.08 -0.75 4.35 4.77 1ilzA1 LEU 120 HB2 0.04 0.03 0.28 -0.04 1.64 1.95 1ilzA1 LEU 120 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 1ilzA1 LEU 120 HG -0.16 0.00 0.02 -0.04 1.64 1.46 1ilzA1 LEU 120 HD13 -0.17 0.01 0.05 -0.04 0.93 0.79 1ilzA1 LEU 120 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1ilzA1 GLY 121 H -0.10 0.81 0.43 -0.55 8.43 9.02 1ilzA1 GLY 121 HA2 0.20 0.22 1.22 -0.51 4.01 5.14 1ilzA1 GLY 121 HA3 0.21 -0.04 0.29 -0.51 4.01 3.97 1ilzA1 PHE 122 H 0.30 0.54 0.39 -0.55 8.34 9.02 1ilzA1 PHE 122 HA 0.05 0.30 1.13 -0.75 4.62 5.34 1ilzA1 PHE 122 HB2 0.08 -0.08 0.11 -0.04 3.15 3.21 1ilzA1 PHE 122 HB3 0.05 0.10 0.01 -0.04 3.06 3.19 1ilzA1 PHE 122 HD2 0.04 0.14 -0.06 -0.04 7.28 7.36 1ilzA1 PHE 122 HE2 0.00 0.07 -0.06 -0.04 7.38 7.36 1ilzA1 PHE 122 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1ilzA1 ALA 123 H 0.14 0.73 0.28 -0.55 8.40 9.01 1ilzA1 ALA 123 HA 0.12 0.20 1.03 -0.75 4.34 4.94 1ilzA1 ALA 123 HB3 0.08 -0.03 0.05 -0.04 1.41 1.47 1ilzA1 THR 124 H 0.11 0.67 0.25 -0.55 8.28 8.77 1ilzA1 THR 124 HA 0.01 0.22 0.92 -0.75 4.39 4.79 1ilzA1 THR 124 HB -0.04 -0.20 0.07 -0.04 4.32 4.11 1ilzA1 THR 124 HG23 0.17 0.01 -0.30 -0.04 1.22 1.06 1ilzA1 ASP 125 H -0.27 0.07 0.04 -0.55 8.40 7.69 1ilzA1 ASP 125 HA 0.04 0.18 0.69 -0.75 4.63 4.79 1ilzA1 ASP 125 HB2 -0.02 0.08 -0.28 -0.04 2.71 2.45 1ilzA1 ASP 125 HB3 -0.09 -0.03 0.13 -0.04 2.70 2.66 1ilzA1 TYR 126 H 0.23 0.38 0.16 -0.55 8.29 8.51 1ilzA1 TYR 126 HA 0.07 0.16 0.91 -0.75 4.56 4.95 1ilzA1 TYR 126 HB2 0.32 -0.04 0.13 -0.04 3.06 3.42 1ilzA1 TYR 126 HB3 0.13 0.06 -0.02 -0.04 2.98 3.12 1ilzA1 TYR 126 HD2 0.06 0.03 0.01 -0.04 7.15 7.20 1ilzA1 TYR 126 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1ilzA1 ARG 127 H 0.13 0.15 0.20 -0.55 8.46 8.38 1ilzA1 ARG 127 HA 0.23 0.30 0.76 -0.75 4.34 4.88 1ilzA1 ARG 127 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 1ilzA1 ARG 127 HB3 0.08 -0.09 0.05 -0.04 1.80 1.80 1ilzA1 ARG 127 HG2 0.06 0.03 0.09 -0.04 1.67 1.80 1ilzA1 ARG 127 HG3 0.04 -0.00 0.03 -0.04 1.67 1.71 1ilzA1 ARG 127 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.18 1ilzA1 ARG 127 HD3 0.12 0.02 -0.32 -0.04 3.22 2.99 1ilzA1 PHE 128 H 0.42 0.86 0.17 -0.55 8.34 9.25 1ilzA1 PHE 128 HA 0.08 0.19 0.83 -0.75 4.62 4.97 1ilzA1 PHE 128 HB2 0.19 -0.03 0.04 -0.04 3.15 3.31 1ilzA1 PHE 128 HB3 0.02 0.01 0.12 -0.04 3.06 3.17 1ilzA1 PHE 128 HD2 0.03 0.03 -0.26 -0.04 7.28 7.04 1ilzA1 PHE 128 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 1ilzA1 PHE 128 HZ -0.12 0.00 -0.06 -0.04 7.32 7.10 1ilzA1 ALA 129 H 0.10 0.16 -0.13 -0.55 8.40 7.99 1ilzA1 ALA 129 HA 0.10 0.02 0.32 -0.75 4.34 4.03 1ilzA1 ALA 129 HB3 0.14 0.05 0.01 -0.04 1.41 1.57 1ilzA1 GLY 130 H 0.14 0.08 -0.13 -0.55 8.43 7.98 1ilzA1 GLY 130 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 1ilzA1 GLY 130 HA3 0.03 0.23 0.87 -0.51 4.01 4.63 1ilzA1 TRP 131 H 0.53 0.43 -0.52 -0.55 7.97 7.87 1ilzA1 TRP 131 HA 0.10 0.25 0.55 -0.75 4.62 4.77 1ilzA1 TRP 131 HB2 0.15 -0.01 0.01 -0.04 3.23 3.34 1ilzA1 TRP 131 HB3 0.04 -0.03 -0.15 -0.04 3.23 3.05 1ilzA1 TRP 131 HD1 0.06 0.28 -0.01 -0.04 7.22 7.51 1ilzA1 TRP 131 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.08 1ilzA1 TRP 131 HE3 0.02 -0.06 -0.53 -0.04 7.59 6.99 1ilzA1 TRP 131 HZ2 -0.31 -0.00 -0.05 -0.04 7.44 7.03 1ilzA1 TRP 131 HZ3 0.07 0.04 -0.27 -0.04 7.13 6.93 1ilzA1 TRP 131 HH2 -0.06 0.00 -0.14 -0.04 7.19 6.96 1ilzA1 THR 132 H 0.26 0.65 0.37 -0.55 8.28 9.01 1ilzA1 THR 132 HA 0.28 0.36 1.01 -0.75 4.39 5.29 1ilzA1 THR 132 HB 0.14 -0.02 0.19 -0.04 4.32 4.58 1ilzA1 THR 132 HG23 0.13 0.01 -0.19 -0.04 1.22 1.12 1ilzA1 LEU 133 H 0.36 0.55 0.18 -0.55 8.37 8.91 1ilzA1 LEU 133 HA 0.09 0.10 0.77 -0.75 4.35 4.56 1ilzA1 LEU 133 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 1ilzA1 LEU 133 HB3 0.42 -0.12 0.18 -0.04 1.64 2.08 1ilzA1 LEU 133 HG 0.19 -0.01 -0.31 -0.04 1.64 1.47 1ilzA1 LEU 133 HD13 -0.03 0.08 -0.02 -0.04 0.93 0.92 1ilzA1 LEU 133 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1ilzA1 ARG 134 H 0.11 0.77 0.54 -0.55 8.46 9.33 1ilzA1 ARG 134 HA 0.11 0.35 0.75 -0.75 4.34 4.80 1ilzA1 ARG 134 HB2 0.10 0.01 0.09 -0.04 1.90 2.06 1ilzA1 ARG 134 HB3 0.09 -0.06 0.06 -0.04 1.80 1.85 1ilzA1 ARG 134 HG2 0.13 0.11 -0.13 -0.04 1.67 1.74 1ilzA1 ARG 134 HG3 0.11 0.00 -0.03 -0.04 1.67 1.71 1ilzA1 ARG 134 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 1ilzA1 ARG 134 HD3 0.09 0.17 -0.04 -0.04 3.22 3.39 1ilzA1 ASP 135 H 0.09 0.29 0.36 -0.55 8.40 8.60 1ilzA1 ASP 135 HA 0.12 0.35 1.16 -0.75 4.63 5.51 1ilzA1 ASP 135 HB2 0.06 -0.05 0.17 -0.04 2.71 2.85 1ilzA1 ASP 135 HB3 0.08 0.06 -0.01 -0.04 2.70 2.78 1ilzA1 VAL 136 H 0.18 0.55 0.28 -0.55 8.24 8.70 1ilzA1 VAL 136 HA 0.10 0.20 0.81 -0.75 4.13 4.49 1ilzA1 VAL 136 HB 0.15 -0.01 0.15 -0.04 2.12 2.37 1ilzA1 VAL 136 HG13 0.04 0.00 -0.07 -0.04 0.97 0.91 1ilzA1 VAL 136 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 1ilzA1 GLU 137 H 0.12 0.57 0.33 -0.55 8.60 9.07 1ilzA1 GLU 137 HA 0.20 0.25 1.19 -0.75 4.29 5.18 1ilzA1 GLU 137 HB2 0.07 -0.06 -0.10 -0.04 2.09 1.95 1ilzA1 GLU 137 HB3 0.09 0.00 0.09 -0.04 1.99 2.14 1ilzA1 GLU 137 HG2 0.01 0.01 -0.40 -0.04 2.34 1.92 1ilzA1 GLU 137 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.07 1ilzA1 MET 138 H 0.14 0.84 0.43 -0.55 8.47 9.32 1ilzA1 MET 138 HA -0.21 0.28 1.14 -0.75 4.52 4.98 1ilzA1 MET 138 HB2 0.06 -0.06 -0.09 -0.04 2.15 2.03 1ilzA1 MET 138 HB3 0.04 -0.05 0.16 -0.04 2.03 2.14 1ilzA1 MET 138 HG2 -0.06 0.01 0.08 -0.04 2.63 2.62 1ilzA1 MET 138 HG3 -0.04 0.08 0.18 -0.04 2.56 2.75 1ilzA1 MET 138 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1ilzA1 GLY 139 H -0.75 0.53 0.36 -0.55 8.43 8.02 1ilzA1 GLY 139 HA2 -0.02 0.05 0.79 -0.51 4.01 4.32 1ilzA1 GLY 139 HA3 -0.02 0.11 0.48 -0.51 4.01 4.07 1ilzA1 TYR 140 H 0.24 0.62 0.47 -0.55 8.29 9.07 1ilzA1 TYR 140 HA 0.10 0.24 1.12 -0.75 4.56 5.26 1ilzA1 TYR 140 HB2 0.04 -0.03 0.12 -0.04 3.06 3.16 1ilzA1 TYR 140 HB3 0.07 -0.05 0.23 -0.04 2.98 3.19 1ilzA1 TYR 140 HD2 0.07 -0.03 -0.09 -0.04 7.15 7.05 1ilzA1 TYR 140 HE2 0.07 -0.05 -0.10 -0.04 6.85 6.72 1ilzA1 ASN 141 H -0.50 0.83 0.47 -0.55 8.53 8.79 1ilzA1 ASN 141 HA -0.10 0.26 1.03 -0.75 4.76 5.20 1ilzA1 ASN 141 HB2 -0.15 -0.01 -0.19 -0.04 2.88 2.49 1ilzA1 ASN 141 HB3 -0.34 -0.07 0.04 -0.04 2.79 2.38 1ilzA1 ASN 141 HD21 -0.22 -0.00 -0.18 -0.04 7.03 6.58 1ilzA1 ASN 141 HD22 -0.34 -0.03 -0.18 -0.04 7.74 7.15 1ilzA1 HIS 142 H -0.06 0.62 0.29 -0.55 8.41 8.72 1ilzA1 HIS 142 HA -0.27 0.17 1.01 -0.75 4.63 4.78 1ilzA1 HIS 142 HB2 0.06 -0.04 -0.02 -0.04 3.26 3.23 1ilzA1 HIS 142 HB3 0.06 0.04 0.16 -0.04 3.20 3.41 1ilzA1 HIS 142 HD2 0.09 0.02 -0.21 -0.04 6.97 6.82 1ilzA1 HIS 142 HE1 0.09 -0.05 -0.06 -0.04 7.75 7.68 1ilzA1 ASP 143 H -0.50 0.52 0.31 -0.55 8.40 8.18 1ilzA1 ASP 143 HA 0.03 0.41 1.08 -0.75 4.63 5.39 1ilzA1 ASP 143 HB2 -0.17 -0.00 -0.18 -0.04 2.71 2.31 1ilzA1 ASP 143 HB3 0.13 -0.06 0.11 -0.04 2.70 2.84 1ilzA1 SER 144 H 0.17 0.67 0.43 -0.55 8.46 9.17 1ilzA1 SER 144 HA 0.09 0.27 1.07 -0.75 4.49 5.17 1ilzA1 SER 144 HB2 0.17 -0.07 0.23 -0.04 3.95 4.24 1ilzA1 SER 144 HB3 0.17 0.02 -0.05 -0.04 3.93 4.03 1ilzA1 ASN 145 H 0.13 0.39 0.38 -0.55 8.53 8.89 1ilzA1 ASN 145 HA 0.16 0.35 1.18 -0.75 4.76 5.69 1ilzA1 ASN 145 HB2 0.09 0.07 0.32 -0.04 2.88 3.31 1ilzA1 ASN 145 HB3 0.06 -0.12 0.11 -0.04 2.79 2.81 1ilzA1 ASN 145 HD21 0.07 0.42 0.10 -0.04 7.03 7.58 1ilzA1 ASN 145 HD22 0.08 -0.09 0.10 -0.04 7.74 7.78 1ilzA1 GLY 146 H 0.23 0.04 -0.05 -0.55 8.43 8.11 1ilzA1 GLY 146 HA2 0.08 0.01 0.29 -0.51 4.01 3.87 1ilzA1 GLY 146 HA3 0.15 0.06 0.28 -0.51 4.01 3.98 1ilzA1 ARG 147 H 0.11 -0.05 -0.20 -0.55 8.46 7.77 1ilzA1 ARG 147 HA 0.11 0.20 0.96 -0.75 4.34 4.85 1ilzA1 ARG 147 HB2 0.09 -0.16 -0.15 -0.04 1.90 1.64 1ilzA1 ARG 147 HB3 0.12 0.12 -0.18 -0.04 1.80 1.82 1ilzA1 ARG 147 HG2 0.15 0.26 -0.17 -0.04 1.67 1.87 1ilzA1 ARG 147 HG3 0.17 0.04 -0.05 -0.04 1.67 1.79 1ilzA1 ARG 147 HD2 0.29 -0.03 0.01 -0.04 3.22 3.45 1ilzA1 ARG 147 HD3 0.15 0.01 0.06 -0.04 3.22 3.39 1ilzA1 SER 148 H 0.08 0.15 0.12 -0.55 8.46 8.27 1ilzA1 SER 148 HA 0.04 0.06 0.65 -0.75 4.49 4.49 1ilzA1 SER 148 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 1ilzA1 SER 148 HB3 0.04 -0.00 0.11 -0.04 3.93 4.03 1ilzA1 ASP 149 H 0.03 0.08 0.12 -0.55 8.40 8.08 1ilzA1 ASP 149 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 1ilzA1 ASP 149 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1ilzA1 ASP 149 HB3 -0.00 0.06 0.14 -0.04 2.70 2.85 1ilzA1 PRO 150 HA -0.02 0.03 0.44 -0.51 4.44 4.38 1ilzA1 PRO 150 HB2 -0.06 0.08 0.08 -0.04 2.28 2.34 1ilzA1 PRO 150 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 1ilzA1 PRO 150 HG2 -0.11 0.08 0.10 -0.04 2.03 2.05 1ilzA1 PRO 150 HG3 -0.08 0.03 0.10 -0.04 2.03 2.04 1ilzA1 PRO 150 HD2 -0.04 0.11 0.41 -0.04 3.68 4.12 1ilzA1 PRO 150 HD3 -0.03 0.10 0.13 -0.04 3.65 3.81 1ilzA1 THR 151 H -0.04 0.23 -0.01 -0.55 8.28 7.91 1ilzA1 THR 151 HA -0.08 0.14 0.39 -0.75 4.39 4.09 1ilzA1 THR 151 HB -0.03 -0.04 0.17 -0.04 4.32 4.38 1ilzA1 THR 151 HG23 -0.47 0.08 0.16 -0.04 1.22 0.95 1ilzA1 SER 152 H 0.01 -0.07 -0.86 -0.55 8.46 6.99 1ilzA1 SER 152 HA 0.05 -0.07 0.34 -0.75 4.49 4.06 1ilzA1 SER 152 HB2 0.04 0.16 -0.56 -0.04 3.95 3.55 1ilzA1 SER 152 HB3 0.02 -0.08 -0.16 -0.04 3.93 3.67 1ilzA1 ARG 153 H 0.03 0.06 0.23 -0.55 8.46 8.23 1ilzA1 ARG 153 HA -0.06 0.12 0.57 -0.75 4.34 4.21 1ilzA1 ARG 153 HB2 -0.04 -0.09 -0.14 -0.04 1.90 1.60 1ilzA1 ARG 153 HB3 -0.15 -0.04 -0.12 -0.04 1.80 1.45 1ilzA1 ARG 153 HG2 -0.19 -0.00 -0.02 -0.04 1.67 1.41 1ilzA1 ARG 153 HG3 -0.05 0.53 -0.19 -0.04 1.67 1.92 1ilzA1 ARG 153 HD2 -0.02 -0.07 -0.26 -0.04 3.22 2.83 1ilzA1 ARG 153 HD3 0.00 0.17 -0.23 -0.04 3.22 3.13 1ilzA1 SER 154 H -0.08 0.30 0.15 -0.55 8.46 8.28 1ilzA1 SER 154 HA 0.05 0.31 0.80 -0.75 4.49 4.90 1ilzA1 SER 154 HB2 -0.02 0.07 0.16 -0.04 3.95 4.11 1ilzA1 SER 154 HB3 0.06 -0.05 -0.25 -0.04 3.93 3.64 1ilzA1 TRP 155 H 0.15 0.64 0.42 -0.55 7.97 8.64 1ilzA1 TRP 155 HA -0.13 0.19 0.49 -0.75 4.62 4.41 1ilzA1 TRP 155 HB2 -0.15 0.01 0.14 -0.04 3.23 3.19 1ilzA1 TRP 155 HB3 -0.18 0.08 0.02 -0.04 3.23 3.12 1ilzA1 TRP 155 HD1 -0.23 0.07 0.07 -0.04 7.22 7.09 1ilzA1 TRP 155 HE1 -0.23 -0.00 -0.15 -0.04 10.20 9.77 1ilzA1 TRP 155 HE3 -0.16 -0.01 -0.09 -0.04 7.59 7.29 1ilzA1 TRP 155 HZ2 -0.47 0.03 -0.19 -0.04 7.44 6.78 1ilzA1 TRP 155 HZ3 -0.09 0.01 -0.15 -0.04 7.13 6.87 1ilzA1 TRP 155 HH2 -0.53 0.07 -0.21 -0.04 7.19 6.47 1ilzA1 ALA 156 H 0.01 0.28 0.25 -0.55 8.40 8.40 1ilzA1 ALA 156 HA -0.43 0.27 1.18 -0.75 4.34 4.61 1ilzA1 ALA 156 HB3 0.10 0.11 0.13 -0.04 1.41 1.71 1ilzA1 ARG 157 H -0.54 0.71 0.42 -0.55 8.46 8.50 1ilzA1 ARG 157 HA -0.11 0.18 0.98 -0.75 4.34 4.64 1ilzA1 ARG 157 HB2 -0.59 -0.03 -0.08 -0.04 1.90 1.15 1ilzA1 ARG 157 HB3 -0.16 0.07 -0.14 -0.04 1.80 1.52 1ilzA1 ARG 157 HG2 -0.62 -0.02 -0.25 -0.04 1.67 0.75 1ilzA1 ARG 157 HG3 -1.29 -0.05 -0.66 -0.04 1.67 -0.37 1ilzA1 ARG 157 HD2 -1.89 0.03 -0.23 -0.04 3.22 1.08 1ilzA1 ARG 157 HD3 -2.95 0.01 -0.24 -0.04 3.22 -0.01 1ilzA1 LEU 158 H 0.17 0.66 0.40 -0.55 8.37 9.05 1ilzA1 LEU 158 HA 0.13 0.26 1.01 -0.75 4.35 5.00 1ilzA1 LEU 158 HB2 0.17 0.00 0.20 -0.04 1.64 1.97 1ilzA1 LEU 158 HB3 0.13 -0.01 0.08 -0.04 1.64 1.79 1ilzA1 LEU 158 HG 0.06 0.03 0.05 -0.04 1.64 1.73 1ilzA1 LEU 158 HD13 0.22 0.03 0.03 -0.04 0.93 1.17 1ilzA1 LEU 158 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1ilzA1 TYR 159 H -0.13 0.60 0.36 -0.55 8.29 8.56 1ilzA1 TYR 159 HA 0.21 0.22 1.10 -0.75 4.56 5.34 1ilzA1 TYR 159 HB2 0.24 0.18 -0.05 -0.04 3.06 3.38 1ilzA1 TYR 159 HB3 0.17 -0.08 -0.32 -0.04 2.98 2.70 1ilzA1 TYR 159 HD2 0.05 0.03 -0.48 -0.04 7.15 6.71 1ilzA1 TYR 159 HE2 0.03 0.04 -0.47 -0.04 6.85 6.41 1ilzA1 THR 160 H 0.29 0.68 0.32 -0.55 8.28 9.03 1ilzA1 THR 160 HA 0.03 0.26 1.03 -0.75 4.39 4.96 1ilzA1 THR 160 HB 0.09 -0.02 0.15 -0.04 4.32 4.50 1ilzA1 THR 160 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.14 1ilzA1 ARG 161 H 0.18 0.73 0.35 -0.55 8.46 9.16 1ilzA1 ARG 161 HA 0.16 0.31 1.15 -0.75 4.34 5.21 1ilzA1 ARG 161 HB2 0.27 -0.00 -0.11 -0.04 1.90 2.02 1ilzA1 ARG 161 HB3 0.17 -0.10 0.06 -0.04 1.80 1.89 1ilzA1 ARG 161 HG2 0.05 -0.02 -0.33 -0.04 1.67 1.32 1ilzA1 ARG 161 HG3 0.07 0.06 -0.10 -0.04 1.67 1.66 1ilzA1 ARG 161 HD2 -0.08 0.02 -0.16 -0.04 3.22 2.96 1ilzA1 ARG 161 HD3 0.02 -0.00 -0.16 -0.04 3.22 3.03 1ilzA1 LEU 162 H 0.06 0.75 0.39 -0.55 8.37 9.02 1ilzA1 LEU 162 HA 0.04 0.34 1.08 -0.75 4.35 5.06 1ilzA1 LEU 162 HB2 -0.03 -0.06 0.21 -0.04 1.64 1.72 1ilzA1 LEU 162 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.62 1ilzA1 LEU 162 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 1ilzA1 LEU 162 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1ilzA1 LEU 162 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1ilzA1 MET 163 H 0.04 0.44 0.39 -0.55 8.47 8.79 1ilzA1 MET 163 HA 0.02 0.38 1.29 -0.75 4.52 5.45 1ilzA1 MET 163 HB2 0.02 0.01 -0.08 -0.04 2.15 2.05 1ilzA1 MET 163 HB3 0.05 -0.17 0.20 -0.04 2.03 2.07 1ilzA1 MET 163 HG2 0.02 0.11 0.01 -0.04 2.63 2.72 1ilzA1 MET 163 HG3 0.01 0.07 -0.05 -0.04 2.56 2.55 1ilzA1 MET 163 HE3 0.07 0.02 -0.22 -0.04 2.10 1.93 1ilzA1 ALA 164 H 0.05 0.75 0.45 -0.55 8.40 9.12 1ilzA1 ALA 164 HA 0.15 0.30 1.18 -0.75 4.34 5.22 1ilzA1 ALA 164 HB3 0.04 -0.03 -0.07 -0.04 1.41 1.30 1ilzA1 GLU 165 H 0.27 0.51 0.38 -0.55 8.60 9.22 1ilzA1 GLU 165 HA 0.28 0.18 0.93 -0.75 4.29 4.93 1ilzA1 GLU 165 HB2 0.14 0.11 0.09 -0.04 2.09 2.39 1ilzA1 GLU 165 HB3 0.14 0.03 0.01 -0.04 1.99 2.13 1ilzA1 GLU 165 HG2 0.13 0.09 -0.03 -0.04 2.34 2.49 1ilzA1 GLU 165 HG3 0.14 0.00 0.13 -0.04 2.34 2.57 1ilzA1 ASN 166 H -0.19 0.60 0.08 -0.55 8.53 8.48 1ilzA1 ASN 166 HA -0.25 0.18 0.75 -0.75 4.76 4.69 1ilzA1 ASN 166 HB2 -1.87 -0.03 -0.26 -0.04 2.88 0.68 1ilzA1 ASN 166 HB3 -1.81 -0.03 0.08 -0.04 2.79 0.98 1ilzA1 ASN 166 HD21 -0.30 0.01 -0.03 -0.04 7.03 6.68 1ilzA1 ASN 166 HD22 -1.16 0.00 -0.06 -0.04 7.74 6.47 1ilzA1 GLY 167 H -0.06 0.18 0.10 -0.55 8.43 8.10 1ilzA1 GLY 167 HA2 -0.03 0.05 0.39 -0.51 4.01 3.91 1ilzA1 GLY 167 HA3 -0.01 -0.01 0.50 -0.51 4.01 3.99 1ilzA1 ASN 168 H 0.01 0.13 0.33 -0.55 8.53 8.46 1ilzA1 ASN 168 HA -0.13 0.16 0.69 -0.75 4.76 4.72 1ilzA1 ASN 168 HB2 -0.34 -0.03 0.18 -0.04 2.88 2.65 1ilzA1 ASN 168 HB3 -1.01 0.06 0.31 -0.04 2.79 2.11 1ilzA1 ASN 168 HD21 -0.10 -0.06 0.09 -0.04 7.03 6.93 1ilzA1 ASN 168 HD22 -0.11 -0.02 0.11 -0.04 7.74 7.68 1ilzA1 TRP 169 H 0.20 0.45 -0.13 -0.55 7.97 7.94 1ilzA1 TRP 169 HA 0.25 0.35 1.07 -0.75 4.62 5.53 1ilzA1 TRP 169 HB2 -0.36 0.01 0.14 -0.04 3.23 2.98 1ilzA1 TRP 169 HB3 0.22 0.01 0.00 -0.04 3.23 3.42 1ilzA1 TRP 169 HD1 -0.02 0.06 0.11 -0.04 7.22 7.32 1ilzA1 TRP 169 HE1 0.14 -0.02 0.01 -0.04 10.20 10.29 1ilzA1 TRP 169 HE3 0.26 0.07 -0.02 -0.04 7.59 7.85 1ilzA1 TRP 169 HZ2 -0.10 -0.02 -0.02 -0.04 7.44 7.25 1ilzA1 TRP 169 HZ3 0.10 -0.01 -0.08 -0.04 7.13 7.10 1ilzA1 TRP 169 HH2 -0.07 -0.01 -0.05 -0.04 7.19 7.02 1ilzA1 LEU 170 H 0.22 0.61 0.46 -0.55 8.37 9.11 1ilzA1 LEU 170 HA 0.15 0.19 0.87 -0.75 4.35 4.81 1ilzA1 LEU 170 HB2 -1.05 0.06 -0.09 -0.04 1.64 0.52 1ilzA1 LEU 170 HB3 -0.71 -0.15 0.10 -0.04 1.64 0.85 1ilzA1 LEU 170 HG -0.08 0.05 -0.02 -0.04 1.64 1.55 1ilzA1 LEU 170 HD13 -0.32 -0.00 -0.18 -0.04 0.93 0.39 1ilzA1 LEU 170 HD23 -0.07 -0.01 -0.38 -0.04 0.89 0.38 1ilzA1 VAL 171 H 0.27 0.83 0.41 -0.55 8.24 9.19 1ilzA1 VAL 171 HA 0.11 0.34 1.14 -0.75 4.13 4.96 1ilzA1 VAL 171 HB -0.11 -0.06 0.13 -0.04 2.12 2.04 1ilzA1 VAL 171 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 1ilzA1 VAL 171 HG23 0.14 -0.02 -0.12 -0.04 0.95 0.91 1ilzA1 GLU 172 H 0.04 0.72 0.42 -0.55 8.60 9.23 1ilzA1 GLU 172 HA 0.00 0.35 1.19 -0.75 4.29 5.09 1ilzA1 GLU 172 HB2 0.00 -0.02 -0.06 -0.04 2.09 1.97 1ilzA1 GLU 172 HB3 0.02 -0.07 0.13 -0.04 1.99 2.04 1ilzA1 GLU 172 HG2 0.04 0.02 -0.26 -0.04 2.34 2.10 1ilzA1 GLU 172 HG3 0.02 0.05 -0.11 -0.04 2.34 2.25 1ilzA1 VAL 173 H -0.00 0.40 0.36 -0.55 8.24 8.45 1ilzA1 VAL 173 HA 0.09 0.25 1.15 -0.75 4.13 4.87 1ilzA1 VAL 173 HB -0.04 -0.03 0.16 -0.04 2.12 2.18 1ilzA1 VAL 173 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.86 1ilzA1 VAL 173 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 1ilzA1 LYS 174 H 0.16 0.44 0.28 -0.55 8.42 8.73 1ilzA1 LYS 174 HA 0.17 0.46 1.20 -0.75 4.32 5.39 1ilzA1 LYS 174 HB2 0.15 -0.04 -0.12 -0.04 1.87 1.82 1ilzA1 LYS 174 HB3 0.25 -0.06 0.20 -0.04 1.79 2.14 1ilzA1 LYS 174 HG2 0.39 -0.02 -0.16 -0.04 1.46 1.63 1ilzA1 LYS 174 HG3 0.24 0.06 -0.15 -0.04 1.46 1.58 1ilzA1 LYS 174 HD2 0.04 -0.02 -0.14 -0.04 1.69 1.53 1ilzA1 LYS 174 HD3 0.16 -0.02 -0.11 -0.04 1.68 1.67 1ilzA1 LYS 174 HE2 -0.29 -0.01 -0.21 -0.04 2.99 2.44 1ilzA1 LYS 174 HE3 -0.83 -0.01 -0.24 -0.04 2.99 1.87 1ilzA1 PRO 175 HA -0.16 0.17 0.98 -0.51 4.44 4.92 1ilzA1 PRO 175 HB2 0.02 0.06 0.10 -0.04 2.28 2.42 1ilzA1 PRO 175 HB3 -0.05 -0.06 0.14 -0.04 2.02 2.00 1ilzA1 PRO 175 HG2 0.09 -0.03 0.15 -0.04 2.03 2.20 1ilzA1 PRO 175 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.04 1ilzA1 PRO 175 HD2 0.10 0.39 0.23 -0.04 3.68 4.35 1ilzA1 PRO 175 HD3 0.02 -0.02 -0.05 -0.04 3.65 3.56 1ilzA1 TRP 176 H -0.34 0.70 0.45 -0.55 7.97 8.23 1ilzA1 TRP 176 HA 0.19 0.18 1.00 -0.75 4.62 5.24 1ilzA1 TRP 176 HB2 0.03 -0.05 -0.01 -0.04 3.23 3.16 1ilzA1 TRP 176 HB3 0.10 0.01 -0.27 -0.04 3.23 3.03 1ilzA1 TRP 176 HD1 0.06 -0.10 -0.48 -0.04 7.22 6.67 1ilzA1 TRP 176 HE1 0.20 0.14 -0.06 -0.04 10.20 10.44 1ilzA1 TRP 176 HE3 0.05 0.05 -0.24 -0.04 7.59 7.42 1ilzA1 TRP 176 HZ2 0.26 0.05 -0.47 -0.04 7.44 7.24 1ilzA1 TRP 176 HZ3 0.09 -0.02 -0.22 -0.04 7.13 6.93 1ilzA1 TRP 176 HH2 0.14 0.07 -0.27 -0.04 7.19 7.10 1ilzA1 TYR 177 H 0.46 0.67 0.38 -0.55 8.29 9.25 1ilzA1 TYR 177 HA 0.33 0.08 0.88 -0.75 4.56 5.10 1ilzA1 TYR 177 HB2 0.16 0.02 -0.10 -0.04 3.06 3.11 1ilzA1 TYR 177 HB3 0.15 -0.04 0.15 -0.04 2.98 3.20 1ilzA1 TYR 177 HD2 0.12 0.02 -0.19 -0.04 7.15 7.07 1ilzA1 TYR 177 HE2 0.09 0.00 0.03 -0.04 6.85 6.93 1ilzA1 VAL 178 H 0.01 0.11 0.18 -0.55 8.24 7.99 1ilzA1 VAL 178 HA 0.05 0.22 0.68 -0.75 4.13 4.32 1ilzA1 VAL 178 HB 0.09 -0.06 0.14 -0.04 2.12 2.26 1ilzA1 VAL 178 HG13 0.17 0.02 -0.08 -0.04 0.97 1.04 1ilzA1 VAL 178 HG23 0.28 -0.01 0.01 -0.04 0.95 1.20 1ilzA1 VAL 179 H 0.08 0.64 0.27 -0.55 8.24 8.69 1ilzA1 VAL 179 HA 0.19 0.16 0.85 -0.75 4.13 4.58 1ilzA1 VAL 179 HB 0.17 -0.05 0.04 -0.04 2.12 2.24 1ilzA1 VAL 179 HG13 0.23 0.03 -0.19 -0.04 0.97 0.99 1ilzA1 VAL 179 HG23 0.24 -0.01 -0.22 -0.04 0.95 0.91 1ilzA1 GLY 180 H 0.13 0.12 0.14 -0.55 8.43 8.27 1ilzA1 GLY 180 HA2 0.10 0.02 0.32 -0.51 4.01 3.95 1ilzA1 GLY 180 HA3 0.14 0.10 0.55 -0.51 4.01 4.29 1ilzA1 ASN 181 H 0.11 0.15 0.19 -0.55 8.53 8.43 1ilzA1 ASN 181 HA 0.07 0.11 0.70 -0.75 4.76 4.89 1ilzA1 ASN 181 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 1ilzA1 ASN 181 HB3 0.08 0.04 0.12 -0.04 2.79 2.99 1ilzA1 ASN 181 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 1ilzA1 ASN 181 HD22 0.04 0.05 0.02 -0.04 7.74 7.82 1ilzA1 THR 182 H 0.05 0.14 0.20 -0.55 8.28 8.12 1ilzA1 THR 182 HA 0.05 0.35 0.93 -0.75 4.39 4.97 1ilzA1 THR 182 HB 0.01 0.05 0.09 -0.04 4.32 4.43 1ilzA1 THR 182 HG23 0.12 0.03 -0.19 -0.04 1.22 1.13 1ilzA1 ASP 183 H 0.03 0.07 0.04 -0.55 8.40 7.98 1ilzA1 ASP 183 HA 0.00 0.09 0.31 -0.75 4.63 4.28 1ilzA1 ASP 183 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 1ilzA1 ASP 183 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1ilzA1 ASP 184 H -0.01 0.06 -0.34 -0.55 8.40 7.56 1ilzA1 ASP 184 HA -0.02 0.10 0.49 -0.75 4.63 4.45 1ilzA1 ASP 184 HB2 -0.05 -0.05 0.02 -0.04 2.71 2.60 1ilzA1 ASP 184 HB3 -0.05 0.25 0.06 -0.04 2.70 2.91 1ilzA1 ASN 185 H -0.08 0.56 -0.44 -0.55 8.53 8.02 1ilzA1 ASN 185 HA -0.09 0.06 0.54 -0.75 4.76 4.52 1ilzA1 ASN 185 HB2 -0.92 -0.13 0.12 -0.04 2.88 1.91 1ilzA1 ASN 185 HB3 -0.56 0.19 0.03 -0.04 2.79 2.40 1ilzA1 ASN 185 HD21 -0.16 0.49 0.12 -0.04 7.03 7.44 1ilzA1 ASN 185 HD22 -0.25 -0.03 0.14 -0.04 7.74 7.56 1ilzA1 PRO 186 HA -0.02 0.05 0.46 -0.51 4.44 4.43 1ilzA1 PRO 186 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1ilzA1 PRO 186 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 1ilzA1 PRO 186 HG2 0.02 -0.01 0.04 -0.04 2.03 2.03 1ilzA1 PRO 186 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1ilzA1 PRO 186 HD2 0.00 0.12 0.11 -0.04 3.68 3.88 1ilzA1 PRO 186 HD3 -0.02 0.30 0.07 -0.04 3.65 3.97 1ilzA1 ASP 187 H 0.04 0.16 -0.31 -0.55 8.40 7.74 1ilzA1 ASP 187 HA 0.00 0.19 0.77 -0.75 4.63 4.84 1ilzA1 ASP 187 HB2 0.01 -0.01 0.15 -0.04 2.71 2.83 1ilzA1 ASP 187 HB3 0.04 0.04 0.02 -0.04 2.70 2.75 1ilzA1 ILE 188 H -0.11 0.46 -0.36 -0.55 8.25 7.69 1ilzA1 ILE 188 HA 0.15 0.05 0.25 -0.75 4.18 3.88 1ilzA1 ILE 188 HB -0.68 0.16 0.12 -0.04 1.89 1.45 1ilzA1 ILE 188 HG12 -1.18 -0.01 -0.17 -0.04 1.49 0.09 1ilzA1 ILE 188 HG13 -0.56 -0.04 0.02 -0.04 1.21 0.59 1ilzA1 ILE 188 HG23 -0.31 0.02 -0.04 -0.04 0.93 0.55 1ilzA1 ILE 188 HD13 -1.67 0.01 -0.10 -0.04 0.88 -0.92 1ilzA1 THR 189 H -0.07 0.19 -0.23 -0.55 8.28 7.63 1ilzA1 THR 189 HA -0.03 0.13 0.42 -0.75 4.39 4.15 1ilzA1 THR 189 HB -0.05 0.02 0.01 -0.04 4.32 4.26 1ilzA1 THR 189 HG23 -0.33 0.03 -0.07 -0.04 1.22 0.81 1ilzA1 LYS 190 H -0.11 0.38 -0.47 -0.55 8.42 7.66 1ilzA1 LYS 190 HA -0.21 -0.01 0.41 -0.75 4.32 3.76 1ilzA1 LYS 190 HB2 -0.25 -0.08 0.11 -0.04 1.87 1.61 1ilzA1 LYS 190 HB3 -0.49 0.31 0.16 -0.04 1.79 1.73 1ilzA1 LYS 190 HG2 -1.40 0.02 -0.24 -0.04 1.46 -0.19 1ilzA1 LYS 190 HG3 -0.42 -0.05 0.05 -0.04 1.46 1.00 1ilzA1 LYS 190 HD2 -0.30 -0.04 0.02 -0.04 1.69 1.33 1ilzA1 LYS 190 HD3 -0.68 0.01 -0.01 -0.04 1.68 0.97 1ilzA1 LYS 190 HE2 -1.18 0.01 -0.03 -0.04 2.99 1.76 1ilzA1 LYS 190 HE3 -0.28 0.01 0.01 -0.04 2.99 2.68 1ilzA1 TYR 191 H -0.04 0.28 -0.24 -0.55 8.29 7.74 1ilzA1 TYR 191 HA -0.17 0.07 0.65 -0.75 4.56 4.37 1ilzA1 TYR 191 HB2 -0.01 0.02 0.03 -0.04 3.06 3.05 1ilzA1 TYR 191 HB3 -0.04 0.07 0.06 -0.04 2.98 3.02 1ilzA1 TYR 191 HD2 -0.38 0.00 -0.04 -0.04 7.15 6.68 1ilzA1 TYR 191 HE2 -0.56 -0.02 -0.05 -0.04 6.85 6.18 1ilzA1 MET 192 H 0.02 0.30 -0.01 -0.55 8.47 8.23 1ilzA1 MET 192 HA 0.17 0.18 0.54 -0.75 4.52 4.66 1ilzA1 MET 192 HB2 0.04 0.00 -0.03 -0.04 2.15 2.11 1ilzA1 MET 192 HB3 0.42 -0.01 -0.12 -0.04 2.03 2.29 1ilzA1 MET 192 HG2 -0.14 0.02 -0.06 -0.04 2.63 2.41 1ilzA1 MET 192 HG3 -0.61 -0.06 -0.13 -0.04 2.56 1.71 1ilzA1 MET 192 HE3 0.23 0.01 -0.13 -0.04 2.10 2.17 1ilzA1 GLY 193 H -0.02 0.33 0.02 -0.55 8.43 8.21 1ilzA1 GLY 193 HA2 -0.12 -0.01 0.31 -0.51 4.01 3.68 1ilzA1 GLY 193 HA3 -0.04 0.05 0.48 -0.51 4.01 3.99 1ilzA1 TYR 194 H 0.10 0.09 0.21 -0.55 8.29 8.14 1ilzA1 TYR 194 HA -0.31 0.25 0.96 -0.75 4.56 4.70 1ilzA1 TYR 194 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 1ilzA1 TYR 194 HB3 -0.11 0.09 0.25 -0.04 2.98 3.17 1ilzA1 TYR 194 HD2 0.05 0.02 0.09 -0.04 7.15 7.27 1ilzA1 TYR 194 HE2 0.02 -0.04 0.02 -0.04 6.85 6.81 1ilzA1 TYR 195 H -0.62 0.17 0.16 -0.55 8.29 7.45 1ilzA1 TYR 195 HA -1.35 0.30 0.61 -0.75 4.56 3.36 1ilzA1 TYR 195 HB2 -0.19 -0.06 -0.11 -0.04 3.06 2.66 1ilzA1 TYR 195 HB3 -0.27 0.05 -0.13 -0.04 2.98 2.60 1ilzA1 TYR 195 HD2 -0.00 -0.05 -0.24 -0.04 7.15 6.82 1ilzA1 TYR 195 HE2 0.27 -0.01 -0.02 -0.04 6.85 7.06 1ilzA1 GLN 196 H 0.08 0.26 0.16 -0.55 8.47 8.42 1ilzA1 GLN 196 HA 0.03 0.34 1.04 -0.75 4.36 5.02 1ilzA1 GLN 196 HB2 0.52 0.03 -0.11 -0.04 2.15 2.55 1ilzA1 GLN 196 HB3 0.36 -0.01 0.11 -0.04 2.02 2.44 1ilzA1 GLN 196 HG2 0.17 -0.03 -0.31 -0.04 2.40 2.19 1ilzA1 GLN 196 HG3 0.19 0.08 -0.05 -0.04 2.39 2.58 1ilzA1 GLN 196 HE21 0.12 -0.03 -0.14 -0.04 6.97 6.88 1ilzA1 GLN 196 HE22 0.13 -0.02 -0.16 -0.04 7.69 7.60 1ilzA1 LEU 197 H 0.10 0.57 0.38 -0.55 8.37 8.87 1ilzA1 LEU 197 HA 0.15 0.24 1.15 -0.75 4.35 5.14 1ilzA1 LEU 197 HB2 0.32 -0.05 0.04 -0.04 1.64 1.91 1ilzA1 LEU 197 HB3 0.15 -0.02 0.12 -0.04 1.64 1.85 1ilzA1 LEU 197 HG 0.10 0.02 -0.22 -0.04 1.64 1.50 1ilzA1 LEU 197 HD13 0.05 0.02 0.01 -0.04 0.93 0.98 1ilzA1 LEU 197 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 1ilzA1 LYS 198 H 0.08 0.54 0.42 -0.55 8.42 8.90 1ilzA1 LYS 198 HA 0.09 0.36 1.19 -0.75 4.32 5.21 1ilzA1 LYS 198 HB2 0.08 -0.01 -0.09 -0.04 1.87 1.81 1ilzA1 LYS 198 HB3 0.05 -0.01 0.16 -0.04 1.79 1.96 1ilzA1 LYS 198 HG2 0.03 -0.03 -0.30 -0.04 1.46 1.12 1ilzA1 LYS 198 HG3 0.06 0.05 0.01 -0.04 1.46 1.54 1ilzA1 LYS 198 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 1ilzA1 LYS 198 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 1ilzA1 LYS 198 HE2 0.07 -0.01 -0.09 -0.04 2.99 2.91 1ilzA1 LYS 198 HE3 0.06 0.03 -0.11 -0.04 2.99 2.92 1ilzA1 ILE 199 H 0.10 0.68 0.46 -0.55 8.25 8.93 1ilzA1 ILE 199 HA 0.15 0.39 1.22 -0.75 4.18 5.19 1ilzA1 ILE 199 HB 0.19 -0.07 0.14 -0.04 1.89 2.10 1ilzA1 ILE 199 HG12 0.14 0.06 -0.02 -0.04 1.49 1.62 1ilzA1 ILE 199 HG13 0.11 -0.10 -0.40 -0.04 1.21 0.78 1ilzA1 ILE 199 HG23 0.47 0.01 -0.04 -0.04 0.93 1.32 1ilzA1 ILE 199 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 1ilzA1 GLY 200 H 0.09 0.63 0.43 -0.55 8.43 9.03 1ilzA1 GLY 200 HA2 0.12 0.34 1.16 -0.51 4.01 5.12 1ilzA1 GLY 200 HA3 -0.13 -0.06 0.35 -0.51 4.01 3.67 1ilzA1 TYR 201 H 0.18 0.69 0.36 -0.55 8.29 8.97 1ilzA1 TYR 201 HA -0.13 0.44 1.14 -0.75 4.56 5.26 1ilzA1 TYR 201 HB2 -0.75 -0.04 -0.04 -0.04 3.06 2.19 1ilzA1 TYR 201 HB3 -0.25 -0.07 0.13 -0.04 2.98 2.74 1ilzA1 TYR 201 HD2 -1.33 -0.04 -0.16 -0.04 7.15 5.58 1ilzA1 TYR 201 HE2 -0.38 -0.07 -0.05 -0.04 6.85 6.31 1ilzA1 HIS 202 H -0.39 0.71 0.34 -0.55 8.41 8.53 1ilzA1 HIS 202 HA -0.33 0.19 0.83 -0.75 4.63 4.58 1ilzA1 HIS 202 HB2 -0.49 0.05 0.24 -0.04 3.26 3.02 1ilzA1 HIS 202 HB3 -0.42 -0.09 0.12 -0.04 3.20 2.77 1ilzA1 HIS 202 HD2 -2.80 -0.04 -0.11 -0.04 6.97 3.97 1ilzA1 HIS 202 HE1 -0.28 -0.06 -0.06 -0.04 7.75 7.30 1ilzA1 LEU 203 H -0.15 0.75 0.15 -0.55 8.37 8.57 1ilzA1 LEU 203 HA -0.13 0.09 0.87 -0.75 4.35 4.42 1ilzA1 LEU 203 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.72 1ilzA1 LEU 203 HB3 0.04 -0.01 0.18 -0.04 1.64 1.80 1ilzA1 LEU 203 HG 0.04 -0.04 -0.05 -0.04 1.64 1.55 1ilzA1 LEU 203 HD13 0.11 -0.00 0.03 -0.04 0.93 1.03 1ilzA1 LEU 203 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 1ilzA1 GLY 204 H -0.08 0.17 -0.05 -0.55 8.43 7.93 1ilzA1 GLY 204 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 1ilzA1 GLY 204 HA3 0.02 -0.01 0.62 -0.51 4.01 4.13 1ilzA1 ASP 205 H 0.05 0.09 0.23 -0.55 8.40 8.21 1ilzA1 ASP 205 HA -0.02 0.15 0.54 -0.75 4.63 4.55 1ilzA1 ASP 205 HB2 -0.28 -0.02 0.13 -0.04 2.71 2.50 1ilzA1 ASP 205 HB3 -0.38 0.02 0.13 -0.04 2.70 2.42 1ilzA1 ALA 206 H 0.14 0.28 -0.01 -0.55 8.40 8.26 1ilzA1 ALA 206 HA 0.20 0.26 0.83 -0.75 4.34 4.88 1ilzA1 ALA 206 HB3 0.14 -0.01 0.15 -0.04 1.41 1.66 1ilzA1 VAL 207 H -0.00 0.50 0.34 -0.55 8.24 8.53 1ilzA1 VAL 207 HA -0.23 0.29 1.03 -0.75 4.13 4.46 1ilzA1 VAL 207 HB -0.09 -0.08 0.10 -0.04 2.12 2.01 1ilzA1 VAL 207 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.68 1ilzA1 VAL 207 HG23 -0.63 0.04 -0.22 -0.04 0.95 0.10 1ilzA1 LEU 208 H 0.04 0.70 0.37 -0.55 8.37 8.93 1ilzA1 LEU 208 HA 0.08 0.28 1.11 -0.75 4.35 5.06 1ilzA1 LEU 208 HB2 0.08 -0.03 0.12 -0.04 1.64 1.77 1ilzA1 LEU 208 HB3 0.11 -0.06 0.21 -0.04 1.64 1.86 1ilzA1 LEU 208 HG 0.08 0.03 -0.03 -0.04 1.64 1.68 1ilzA1 LEU 208 HD13 0.05 0.05 0.11 -0.04 0.93 1.10 1ilzA1 LEU 208 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1ilzA1 SER 209 H 0.10 0.70 0.47 -0.55 8.46 9.18 1ilzA1 SER 209 HA 0.11 0.35 1.15 -0.75 4.49 5.34 1ilzA1 SER 209 HB2 0.09 0.04 0.04 -0.04 3.95 4.09 1ilzA1 SER 209 HB3 0.10 -0.06 -0.16 -0.04 3.93 3.77 1ilzA1 ALA 210 H 0.10 0.66 0.48 -0.55 8.40 9.10 1ilzA1 ALA 210 HA 0.07 0.34 1.08 -0.75 4.34 5.08 1ilzA1 ALA 210 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 1ilzA1 LYS 211 H 0.06 0.52 0.38 -0.55 8.42 8.82 1ilzA1 LYS 211 HA 0.09 0.33 1.11 -0.75 4.32 5.10 1ilzA1 LYS 211 HB2 0.11 -0.04 -0.11 -0.04 1.87 1.78 1ilzA1 LYS 211 HB3 0.13 -0.02 0.11 -0.04 1.79 1.97 1ilzA1 LYS 211 HG2 0.16 0.04 -0.23 -0.04 1.46 1.38 1ilzA1 LYS 211 HG3 0.12 0.04 -0.02 -0.04 1.46 1.56 1ilzA1 LYS 211 HD2 0.13 -0.05 -0.10 -0.04 1.69 1.62 1ilzA1 LYS 211 HD3 0.18 -0.02 -0.11 -0.04 1.68 1.69 1ilzA1 LYS 211 HE2 0.18 0.04 -0.15 -0.04 2.99 3.02 1ilzA1 LYS 211 HE3 0.13 0.00 -0.13 -0.04 2.99 2.96 1ilzA1 GLY 212 H 0.09 0.60 0.42 -0.55 8.43 8.99 1ilzA1 GLY 212 HA2 0.06 0.22 0.84 -0.51 4.01 4.62 1ilzA1 GLY 212 HA3 0.02 -0.01 0.49 -0.51 4.01 4.00 1ilzA1 GLN 213 H 0.06 0.55 0.46 -0.55 8.47 9.00 1ilzA1 GLN 213 HA -0.15 0.09 0.88 -0.75 4.36 4.43 1ilzA1 GLN 213 HB2 0.13 0.32 0.26 -0.04 2.15 2.83 1ilzA1 GLN 213 HB3 0.24 -0.04 0.05 -0.04 2.02 2.23 1ilzA1 GLN 213 HG2 0.16 -0.05 0.07 -0.04 2.40 2.54 1ilzA1 GLN 213 HG3 0.28 -0.01 0.03 -0.04 2.39 2.65 1ilzA1 GLN 213 HE21 0.29 -0.02 -0.09 -0.04 6.97 7.11 1ilzA1 GLN 213 HE22 0.23 0.04 0.04 -0.04 7.69 7.96 1ilzA1 TYR 214 H -0.25 0.17 0.16 -0.55 8.29 7.83 1ilzA1 TYR 214 HA -0.16 0.26 0.86 -0.75 4.56 4.77 1ilzA1 TYR 214 HB2 -0.29 0.06 -0.31 -0.04 3.06 2.48 1ilzA1 TYR 214 HB3 -0.51 -0.08 -0.02 -0.04 2.98 2.33 1ilzA1 TYR 214 HD2 -1.24 -0.06 -0.23 -0.04 7.15 5.58 1ilzA1 TYR 214 HE2 -0.54 0.06 -0.20 -0.04 6.85 6.13 1ilzA1 ASN 215 H -0.41 0.74 0.13 -0.55 8.53 8.44 1ilzA1 ASN 215 HA -0.00 -0.01 0.76 -0.75 4.76 4.75 1ilzA1 ASN 215 HB2 -0.13 0.12 0.02 -0.04 2.88 2.85 1ilzA1 ASN 215 HB3 -0.23 0.02 0.27 -0.04 2.79 2.81 1ilzA1 ASN 215 HD21 0.07 -0.05 -0.01 -0.04 7.03 7.01 1ilzA1 ASN 215 HD22 -0.10 0.44 0.13 -0.04 7.74 8.17 1ilzA1 TRP 216 H 0.34 0.23 0.22 -0.55 7.97 8.21 1ilzA1 TRP 216 HA -0.07 0.12 0.30 -0.75 4.62 4.21 1ilzA1 TRP 216 HB2 0.06 -0.03 0.08 -0.04 3.23 3.31 1ilzA1 TRP 216 HB3 0.09 0.03 0.09 -0.04 3.23 3.40 1ilzA1 TRP 216 HD1 0.25 -0.04 0.17 -0.04 7.22 7.55 1ilzA1 TRP 216 HE1 0.49 -0.01 0.03 -0.04 10.20 10.66 1ilzA1 TRP 216 HE3 0.17 0.00 0.01 -0.04 7.59 7.74 1ilzA1 TRP 216 HZ2 0.13 -0.00 -0.04 -0.04 7.44 7.49 1ilzA1 TRP 216 HZ3 0.04 -0.00 -0.03 -0.04 7.13 7.10 1ilzA1 TRP 216 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.11 1ilzA1 ASN 217 H 0.10 -0.04 -0.39 -0.55 8.53 7.66 1ilzA1 ASN 217 HA 0.08 0.18 0.65 -0.75 4.76 4.92 1ilzA1 ASN 217 HB2 0.09 -0.04 0.06 -0.04 2.88 2.95 1ilzA1 ASN 217 HB3 0.05 0.04 0.00 -0.04 2.79 2.85 1ilzA1 ASN 217 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 1ilzA1 ASN 217 HD22 0.09 0.02 0.00 -0.04 7.74 7.81 1ilzA1 THR 218 H -0.09 0.08 -0.03 -0.55 8.28 7.69 1ilzA1 THR 218 HA -0.03 0.21 0.74 -0.75 4.39 4.56 1ilzA1 THR 218 HB 0.08 0.01 0.16 -0.04 4.32 4.53 1ilzA1 THR 218 HG23 -0.05 -0.04 0.00 -0.04 1.22 1.10 1ilzA1 GLY 219 H -0.31 0.35 -0.05 -0.55 8.43 7.88 1ilzA1 GLY 219 HA2 -0.23 0.01 0.26 -0.51 4.01 3.53 1ilzA1 GLY 219 HA3 -0.25 0.09 0.47 -0.51 4.01 3.81 1ilzA1 TYR 220 H -0.22 0.02 -0.29 -0.55 8.29 7.24 1ilzA1 TYR 220 HA -0.22 0.13 0.86 -0.75 4.56 4.57 1ilzA1 TYR 220 HB2 -0.41 0.25 0.21 -0.04 3.06 3.07 1ilzA1 TYR 220 HB3 -0.41 -0.00 0.13 -0.04 2.98 2.65 1ilzA1 TYR 220 HD2 -1.17 -0.04 -0.01 -0.04 7.15 5.89 1ilzA1 TYR 220 HE2 -0.23 -0.03 0.00 -0.04 6.85 6.55 1ilzA1 GLY 221 H 0.23 0.19 0.34 -0.55 8.43 8.64 1ilzA1 GLY 221 HA2 0.13 0.24 0.45 -0.51 4.01 4.32 1ilzA1 GLY 221 HA3 0.23 0.03 0.59 -0.51 4.01 4.35 1ilzA1 GLY 222 H 0.11 0.57 0.47 -0.55 8.43 9.04 1ilzA1 GLY 222 HA2 0.02 0.06 0.98 -0.51 4.01 4.57 1ilzA1 GLY 222 HA3 0.13 0.25 0.37 -0.51 4.01 4.25 1ilzA1 ALA 223 H -0.39 0.75 0.48 -0.55 8.40 8.70 1ilzA1 ALA 223 HA -0.14 0.26 1.14 -0.75 4.34 4.85 1ilzA1 ALA 223 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 1ilzA1 GLU 224 H -0.07 0.23 0.27 -0.55 8.60 8.49 1ilzA1 GLU 224 HA -0.07 0.25 1.08 -0.75 4.29 4.80 1ilzA1 GLU 224 HB2 0.21 0.02 -0.10 -0.04 2.09 2.18 1ilzA1 GLU 224 HB3 0.11 0.12 0.19 -0.04 1.99 2.37 1ilzA1 GLU 224 HG2 0.15 -0.06 -0.31 -0.04 2.34 2.08 1ilzA1 GLU 224 HG3 0.19 0.01 -0.15 -0.04 2.34 2.35 1ilzA1 LEU 225 H 0.00 0.57 0.40 -0.55 8.37 8.79 1ilzA1 LEU 225 HA 0.05 0.34 1.26 -0.75 4.35 5.25 1ilzA1 LEU 225 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 1ilzA1 LEU 225 HB3 0.03 0.04 0.17 -0.04 1.64 1.83 1ilzA1 LEU 225 HG -0.02 -0.01 0.02 -0.04 1.64 1.60 1ilzA1 LEU 225 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 1ilzA1 LEU 225 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1ilzA1 GLY 226 H 0.09 0.65 0.51 -0.55 8.43 9.13 1ilzA1 GLY 226 HA2 0.01 0.32 1.03 -0.51 4.01 4.85 1ilzA1 GLY 226 HA3 0.25 -0.04 0.35 -0.51 4.01 4.06 1ilzA1 LEU 227 H 0.07 0.54 0.40 -0.55 8.37 8.84 1ilzA1 LEU 227 HA 0.09 0.31 0.96 -0.75 4.35 4.96 1ilzA1 LEU 227 HB2 0.04 -0.00 -0.00 -0.04 1.64 1.64 1ilzA1 LEU 227 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1ilzA1 LEU 227 HG 0.06 0.03 -0.16 -0.04 1.64 1.53 1ilzA1 LEU 227 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1ilzA1 LEU 227 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1ilzA1 SER 228 H 0.09 0.50 0.40 -0.55 8.46 8.91 1ilzA1 SER 228 HA 0.17 0.37 1.08 -0.75 4.49 5.36 1ilzA1 SER 228 HB2 0.06 0.03 0.02 -0.04 3.95 4.02 1ilzA1 SER 228 HB3 0.14 -0.07 -0.13 -0.04 3.93 3.83 1ilzA1 TYR 229 H 0.14 0.48 0.32 -0.55 8.29 8.68 1ilzA1 TYR 229 HA -0.01 0.23 0.64 -0.75 4.56 4.67 1ilzA1 TYR 229 HB2 0.01 -0.01 -0.20 -0.04 3.06 2.81 1ilzA1 TYR 229 HB3 0.01 -0.04 0.02 -0.04 2.98 2.93 1ilzA1 TYR 229 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 1ilzA1 TYR 229 HE2 -0.01 -0.06 0.03 -0.04 6.85 6.77 1ilzA1 PRO 230 HA -0.09 0.04 0.57 -0.51 4.44 4.45 1ilzA1 PRO 230 HB2 -0.17 0.04 -0.08 -0.04 2.28 2.02 1ilzA1 PRO 230 HB3 -0.18 0.07 0.07 -0.04 2.02 1.94 1ilzA1 PRO 230 HG2 -0.67 -0.01 0.09 -0.04 2.03 1.40 1ilzA1 PRO 230 HG3 -0.41 0.01 0.06 -0.04 2.03 1.65 1ilzA1 PRO 230 HD2 -1.51 0.02 0.11 -0.04 3.68 2.25 1ilzA1 PRO 230 HD3 -0.38 0.31 0.15 -0.04 3.65 3.68 1ilzA1 ILE 231 H -0.00 0.60 0.66 -0.55 8.25 8.95 1ilzA1 ILE 231 HA 0.05 0.11 0.84 -0.75 4.18 4.42 1ilzA1 ILE 231 HB 0.03 0.05 0.01 -0.04 1.89 1.94 1ilzA1 ILE 231 HG12 0.07 0.02 0.02 -0.04 1.49 1.56 1ilzA1 ILE 231 HG13 0.07 -0.08 -0.00 -0.04 1.21 1.15 1ilzA1 ILE 231 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.82 1ilzA1 ILE 231 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.75 1ilzA1 THR 232 H -0.00 0.58 0.38 -0.55 8.28 8.68 1ilzA1 THR 232 HA -0.01 0.21 0.56 -0.75 4.39 4.40 1ilzA1 THR 232 HB 0.03 -0.02 0.23 -0.04 4.32 4.52 1ilzA1 THR 232 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1ilzA1 LYS 233 H -0.04 0.15 0.16 -0.55 8.42 8.13 1ilzA1 LYS 233 HA -0.15 0.14 0.42 -0.75 4.32 3.98 1ilzA1 LYS 233 HB2 -0.34 0.07 0.06 -0.04 1.87 1.61 1ilzA1 LYS 233 HB3 -0.14 0.01 0.11 -0.04 1.79 1.74 1ilzA1 LYS 233 HG2 -0.02 -0.08 0.15 -0.04 1.46 1.47 1ilzA1 LYS 233 HG3 -0.34 0.02 -0.02 -0.04 1.46 1.08 1ilzA1 LYS 233 HD2 -0.12 0.04 -0.00 -0.04 1.69 1.56 1ilzA1 LYS 233 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1ilzA1 LYS 233 HE2 0.32 0.01 0.00 -0.04 2.99 3.28 1ilzA1 LYS 233 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 1ilzA1 HIS 234 H 0.03 -0.10 -0.17 -0.55 8.41 7.62 1ilzA1 HIS 234 HA -0.02 0.31 0.98 -0.75 4.63 5.15 1ilzA1 HIS 234 HB2 -0.01 -0.06 0.04 -0.04 3.26 3.19 1ilzA1 HIS 234 HB3 -0.01 0.03 0.04 -0.04 3.20 3.21 1ilzA1 HIS 234 HD2 -0.02 0.05 -0.03 -0.04 6.97 6.93 1ilzA1 HIS 234 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1ilzA1 VAL 235 H 0.05 -0.12 -0.01 -0.55 8.24 7.61 1ilzA1 VAL 235 HA 0.04 0.46 1.19 -0.75 4.13 5.07 1ilzA1 VAL 235 HB 0.04 -0.12 0.08 -0.04 2.12 2.09 1ilzA1 VAL 235 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 1ilzA1 VAL 235 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1ilzA1 ARG 236 H 0.04 0.78 0.46 -0.55 8.46 9.19 1ilzA1 ARG 236 HA 0.02 -0.04 1.12 -0.75 4.34 4.68 1ilzA1 ARG 236 HB2 0.01 -0.04 -0.13 -0.04 1.90 1.70 1ilzA1 ARG 236 HB3 0.02 -0.01 -0.14 -0.04 1.80 1.63 1ilzA1 ARG 236 HG2 -0.06 -0.04 -0.28 -0.04 1.67 1.24 1ilzA1 ARG 236 HG3 -0.02 0.03 -0.51 -0.04 1.67 1.14 1ilzA1 ARG 236 HD2 -0.05 0.05 -0.14 -0.04 3.22 3.05 1ilzA1 ARG 236 HD3 -0.04 -0.01 -0.28 -0.04 3.22 2.85 1ilzA1 LEU 237 H 0.09 0.62 0.35 -0.55 8.37 8.89 1ilzA1 LEU 237 HA 0.10 0.20 0.97 -0.75 4.35 4.86 1ilzA1 LEU 237 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 1ilzA1 LEU 237 HB3 0.12 0.01 0.20 -0.04 1.64 1.93 1ilzA1 LEU 237 HG 0.07 0.01 -0.19 -0.04 1.64 1.49 1ilzA1 LEU 237 HD13 0.07 0.04 0.09 -0.04 0.93 1.08 1ilzA1 LEU 237 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1ilzA1 TYR 238 H 0.15 0.75 0.39 -0.55 8.29 9.03 1ilzA1 TYR 238 HA 0.00 0.27 1.09 -0.75 4.56 5.16 1ilzA1 TYR 238 HB2 -0.01 -0.02 -0.38 -0.04 3.06 2.60 1ilzA1 TYR 238 HB3 -0.02 -0.01 -0.27 -0.04 2.98 2.64 1ilzA1 TYR 238 HD2 -0.17 0.05 -0.23 -0.04 7.15 6.76 1ilzA1 TYR 238 HE2 -0.80 -0.06 -0.18 -0.04 6.85 5.77 1ilzA1 THR 239 H -0.08 0.66 0.41 -0.55 8.28 8.72 1ilzA1 THR 239 HA -0.23 0.25 1.18 -0.75 4.39 4.83 1ilzA1 THR 239 HB -0.07 -0.02 0.22 -0.04 4.32 4.41 1ilzA1 THR 239 HG23 -0.08 0.00 -0.04 -0.04 1.22 1.07 1ilzA1 GLN 240 H -0.29 0.70 0.40 -0.55 8.47 8.73 1ilzA1 GLN 240 HA -0.25 0.31 1.18 -0.75 4.36 4.85 1ilzA1 GLN 240 HB2 -0.86 -0.03 -0.22 -0.04 2.15 1.00 1ilzA1 GLN 240 HB3 -0.25 -0.08 -0.04 -0.04 2.02 1.61 1ilzA1 GLN 240 HG2 0.02 0.00 -0.27 -0.04 2.40 2.12 1ilzA1 GLN 240 HG3 -0.01 0.07 -0.09 -0.04 2.39 2.32 1ilzA1 GLN 240 HE21 0.20 -0.01 -0.21 -0.04 6.97 6.91 1ilzA1 GLN 240 HE22 0.08 0.01 -0.20 -0.04 7.69 7.54 1ilzA1 VAL 241 H -0.03 0.65 0.33 -0.55 8.24 8.65 1ilzA1 VAL 241 HA 0.03 0.35 1.16 -0.75 4.13 4.92 1ilzA1 VAL 241 HB -0.01 -0.06 0.22 -0.04 2.12 2.23 1ilzA1 VAL 241 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1ilzA1 VAL 241 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1ilzA1 TYR 242 H 0.18 0.70 0.38 -0.55 8.29 8.99 1ilzA1 TYR 242 HA 0.05 0.31 1.26 -0.75 4.56 5.43 1ilzA1 TYR 242 HB2 0.11 -0.04 0.03 -0.04 3.06 3.12 1ilzA1 TYR 242 HB3 0.10 -0.12 0.11 -0.04 2.98 3.02 1ilzA1 TYR 242 HD2 0.09 -0.07 -0.27 -0.04 7.15 6.86 1ilzA1 TYR 242 HE2 0.09 0.07 -0.36 -0.04 6.85 6.61 1ilzA1 SER 243 H -0.45 0.74 0.42 -0.55 8.46 8.62 1ilzA1 SER 243 HA 0.07 0.22 1.10 -0.75 4.49 5.13 1ilzA1 SER 243 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.82 1ilzA1 SER 243 HB3 -0.09 -0.02 0.12 -0.04 3.93 3.90 1ilzA1 GLY 244 H 0.02 0.52 0.41 -0.55 8.43 8.83 1ilzA1 GLY 244 HA2 -0.02 -0.04 0.44 -0.51 4.01 3.88 1ilzA1 GLY 244 HA3 0.06 0.22 1.28 -0.51 4.01 5.06 1ilzA1 TYR 245 H 0.44 0.58 0.39 -0.55 8.29 9.15 1ilzA1 TYR 245 HA 0.02 0.32 0.75 -0.75 4.56 4.90 1ilzA1 TYR 245 HB2 0.19 0.04 0.07 -0.04 3.06 3.32 1ilzA1 TYR 245 HB3 0.05 0.16 0.07 -0.04 2.98 3.22 1ilzA1 TYR 245 HD2 -0.00 0.06 -0.06 -0.04 7.15 7.11 1ilzA1 TYR 245 HE2 0.09 0.04 -0.05 -0.04 6.85 6.88 1ilzA1 GLY 246 H 0.07 0.32 0.21 -0.55 8.43 8.48 1ilzA1 GLY 246 HA2 0.06 -0.06 0.20 -0.51 4.01 3.70 1ilzA1 GLY 246 HA3 0.17 0.10 0.18 -0.51 4.01 3.95 1ilzA1 GLU 247 H -0.10 0.15 -0.17 -0.55 8.60 7.93 1ilzA1 GLU 247 HA -0.56 0.13 0.27 -0.75 4.29 3.37 1ilzA1 GLU 247 HB2 -0.48 0.09 -0.05 -0.04 2.09 1.60 1ilzA1 GLU 247 HB3 -0.40 -0.12 -0.09 -0.04 1.99 1.33 1ilzA1 GLU 247 HG2 -0.29 0.02 -0.12 -0.04 2.34 1.91 1ilzA1 GLU 247 HG3 -1.50 0.03 -0.13 -0.04 2.34 0.70 1ilzA1 SER 248 H -0.31 0.06 -0.17 -0.55 8.46 7.49 1ilzA1 SER 248 HA -0.10 0.30 0.52 -0.75 4.49 4.45 1ilzA1 SER 248 HB2 -0.57 -0.05 -0.04 -0.04 3.95 3.25 1ilzA1 SER 248 HB3 -2.12 0.12 -0.21 -0.04 3.93 1.68 1ilzA1 LEU 249 H -0.07 0.21 -0.04 -0.55 8.37 7.92 1ilzA1 LEU 249 HA -0.09 0.14 0.31 -0.75 4.35 3.95 1ilzA1 LEU 249 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 1ilzA1 LEU 249 HB3 -0.10 0.03 -0.14 -0.04 1.64 1.39 1ilzA1 LEU 249 HG 0.02 0.00 -0.14 -0.04 1.64 1.49 1ilzA1 LEU 249 HD13 0.05 0.00 -0.37 -0.04 0.93 0.57 1ilzA1 LEU 249 HD23 -0.18 0.01 -0.18 -0.04 0.89 0.50 1ilzA1 ILE 250 H -0.11 0.10 -0.14 -0.55 8.25 7.55 1ilzA1 ILE 250 HA -0.03 0.20 0.35 -0.75 4.18 3.95 1ilzA1 ILE 250 HB -0.04 0.05 0.07 -0.04 1.89 1.93 1ilzA1 ILE 250 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.37 1ilzA1 ILE 250 HG13 -0.14 -0.09 -0.03 -0.04 1.21 0.91 1ilzA1 ILE 250 HG23 -0.18 -0.02 -0.23 -0.04 0.93 0.46 1ilzA1 ILE 250 HD13 -0.07 0.09 0.05 -0.04 0.88 0.91 1ilzA1 ASP 251 H -0.17 0.07 -0.83 -0.55 8.40 6.92 1ilzA1 ASP 251 HA -0.12 0.21 0.85 -0.75 4.63 4.81 1ilzA1 ASP 251 HB2 -0.21 -0.14 -0.01 -0.04 2.71 2.32 1ilzA1 ASP 251 HB3 0.05 0.06 0.12 -0.04 2.70 2.90 1ilzA1 TYR 252 H 0.10 0.52 -0.27 -0.55 8.29 8.08 1ilzA1 TYR 252 HA -0.13 0.01 0.35 -0.75 4.56 4.03 1ilzA1 TYR 252 HB2 -0.25 -0.01 0.03 -0.04 3.06 2.79 1ilzA1 TYR 252 HB3 -0.24 0.10 0.15 -0.04 2.98 2.94 1ilzA1 TYR 252 HD2 -0.18 0.17 -0.03 -0.04 7.15 7.07 1ilzA1 TYR 252 HE2 -0.07 0.02 -0.19 -0.04 6.85 6.56 1ilzA1 ASN 253 H -0.94 0.12 -0.32 -0.55 8.53 6.84 1ilzA1 ASN 253 HA -1.82 0.22 0.80 -0.75 4.76 3.20 1ilzA1 ASN 253 HB2 -1.11 0.01 0.14 -0.04 2.88 1.87 1ilzA1 ASN 253 HB3 -2.07 -0.01 -0.07 -0.04 2.79 0.61 1ilzA1 ASN 253 HD21 -0.28 0.04 -0.03 -0.04 7.03 6.72 1ilzA1 ASN 253 HD22 -0.39 -0.02 -0.02 -0.04 7.74 7.27 1ilzA1 PHE 254 H -0.16 0.43 -0.46 -0.55 8.34 7.59 1ilzA1 PHE 254 HA -0.19 0.16 0.88 -0.75 4.62 4.71 1ilzA1 PHE 254 HB2 -0.23 -0.01 -0.06 -0.04 3.15 2.81 1ilzA1 PHE 254 HB3 -0.23 -0.03 0.07 -0.04 3.06 2.84 1ilzA1 PHE 254 HD2 -0.15 -0.00 -0.06 -0.04 7.28 7.02 1ilzA1 PHE 254 HE2 -0.09 0.14 -0.09 -0.04 7.38 7.29 1ilzA1 PHE 254 HZ -0.07 -0.06 -0.30 -0.04 7.32 6.84 1ilzA1 ASN 255 H -1.02 0.16 0.12 -0.55 8.53 7.25 1ilzA1 ASN 255 HA -0.72 0.31 0.73 -0.75 4.76 4.33 1ilzA1 ASN 255 HB2 -1.74 0.03 -0.08 -0.04 2.88 1.04 1ilzA1 ASN 255 HB3 -0.64 -0.02 0.09 -0.04 2.79 2.17 1ilzA1 ASN 255 HD21 -0.17 -0.00 -0.09 -0.04 7.03 6.72 1ilzA1 ASN 255 HD22 -0.25 -0.01 -0.06 -0.04 7.74 7.38 1ilzA1 GLN 256 H -0.26 0.54 0.31 -0.55 8.47 8.52 1ilzA1 GLN 256 HA -0.23 0.08 0.69 -0.75 4.36 4.14 1ilzA1 GLN 256 HB2 -0.01 -0.15 0.14 -0.04 2.15 2.08 1ilzA1 GLN 256 HB3 -0.15 0.14 -0.16 -0.04 2.02 1.80 1ilzA1 GLN 256 HG2 -0.08 0.11 -0.03 -0.04 2.40 2.35 1ilzA1 GLN 256 HG3 0.02 -0.00 -0.23 -0.04 2.39 2.13 1ilzA1 GLN 256 HE21 -0.09 -0.08 -0.09 -0.04 6.97 6.66 1ilzA1 GLN 256 HE22 -0.01 0.10 -0.09 -0.04 7.69 7.65 1ilzA1 THR 257 H -0.02 0.08 0.31 -0.55 8.28 8.10 1ilzA1 THR 257 HA 0.07 0.38 1.23 -0.75 4.39 5.31 1ilzA1 THR 257 HB -0.01 -0.07 0.21 -0.04 4.32 4.41 1ilzA1 THR 257 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1ilzA1 ARG 258 H 0.14 1.10 0.47 -0.55 8.46 9.62 1ilzA1 ARG 258 HA 0.08 0.27 1.24 -0.75 4.34 5.17 1ilzA1 ARG 258 HB2 0.13 -0.08 -0.18 -0.04 1.90 1.73 1ilzA1 ARG 258 HB3 0.19 -0.04 0.06 -0.04 1.80 1.97 1ilzA1 ARG 258 HG2 0.13 0.07 -0.26 -0.04 1.67 1.58 1ilzA1 ARG 258 HG3 0.13 -0.02 -0.23 -0.04 1.67 1.52 1ilzA1 ARG 258 HD2 0.25 -0.02 -0.16 -0.04 3.22 3.25 1ilzA1 ARG 258 HD3 0.25 0.01 -0.21 -0.04 3.22 3.23 1ilzA1 VAL 259 H 0.06 0.59 0.44 -0.55 8.24 8.78 1ilzA1 VAL 259 HA 0.02 0.40 1.24 -0.75 4.13 5.03 1ilzA1 VAL 259 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 1ilzA1 VAL 259 HG13 0.02 0.02 0.12 -0.04 0.97 1.08 1ilzA1 VAL 259 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1ilzA1 GLY 260 H -0.04 0.66 0.48 -0.55 8.43 8.98 1ilzA1 GLY 260 HA2 0.03 0.30 0.98 -0.51 4.01 4.81 1ilzA1 GLY 260 HA3 0.00 -0.06 0.22 -0.51 4.01 3.66 1ilzA1 VAL 261 H 0.05 0.61 0.41 -0.55 8.24 8.76 1ilzA1 VAL 261 HA -0.07 0.30 1.14 -0.75 4.13 4.75 1ilzA1 VAL 261 HB 0.05 -0.04 0.18 -0.04 2.12 2.28 1ilzA1 VAL 261 HG13 0.03 0.00 0.01 -0.04 0.97 0.98 1ilzA1 VAL 261 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1ilzA1 GLY 262 H 0.03 0.74 0.45 -0.55 8.43 9.11 1ilzA1 GLY 262 HA2 0.11 0.03 0.64 -0.51 4.01 4.27 1ilzA1 GLY 262 HA3 0.08 0.18 0.74 -0.51 4.01 4.50 1ilzA1 VAL 263 H 0.09 0.39 0.40 -0.55 8.24 8.58 1ilzA1 VAL 263 HA 0.11 0.33 1.15 -0.75 4.13 4.96 1ilzA1 VAL 263 HB 0.07 0.02 0.15 -0.04 2.12 2.32 1ilzA1 VAL 263 HG13 0.07 -0.01 0.03 -0.04 0.97 1.01 1ilzA1 VAL 263 HG23 0.06 -0.00 0.05 -0.04 0.95 1.01 1ilzA1 MET 264 H 0.08 0.53 0.43 -0.55 8.47 8.96 1ilzA1 MET 264 HA 0.11 0.14 0.96 -0.75 4.52 4.98 1ilzA1 MET 264 HB2 -0.08 -0.03 -0.23 -0.04 2.15 1.77 1ilzA1 MET 264 HB3 0.01 -0.04 -0.22 -0.04 2.03 1.74 1ilzA1 MET 264 HG2 -0.04 0.07 -0.77 -0.04 2.63 1.85 1ilzA1 MET 264 HG3 -0.07 0.11 -0.17 -0.04 2.56 2.39 1ilzA1 MET 264 HE3 -0.88 -0.01 -0.18 -0.04 2.10 0.99 1ilzA1 LEU 265 H 0.04 0.69 0.30 -0.55 8.37 8.86 1ilzA1 LEU 265 HA 0.04 0.28 1.08 -0.75 4.35 5.00 1ilzA1 LEU 265 HB2 0.03 -0.14 0.32 -0.04 1.64 1.82 1ilzA1 LEU 265 HB3 0.04 0.06 0.15 -0.04 1.64 1.86 1ilzA1 LEU 265 HG 0.03 -0.04 -0.07 -0.04 1.64 1.53 1ilzA1 LEU 265 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1ilzA1 LEU 265 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1ilzA1 ASN 266 H 0.03 0.06 0.23 -0.55 8.53 8.30 1ilzA1 ASN 266 HA 0.01 0.16 0.74 -0.75 4.76 4.92 1ilzA1 ASN 266 HB2 0.04 0.15 -0.02 -0.04 2.88 3.01 1ilzA1 ASN 266 HB3 0.04 0.01 0.04 -0.04 2.79 2.84 1ilzA1 ASN 266 HD21 0.04 0.52 -0.21 -0.04 7.03 7.34 1ilzA1 ASN 266 HD22 0.04 0.11 -0.31 -0.04 7.74 7.54 1ilzA1 ASP 267 H -0.00 0.14 0.04 -0.55 8.40 8.02 1ilzA1 ASP 267 HA -0.05 0.16 0.69 -0.75 4.63 4.67 1ilzA1 ASP 267 HB2 -0.06 0.08 -0.06 -0.04 2.71 2.63 1ilzA1 ASP 267 HB3 0.01 -0.13 -0.08 -0.04 2.70 2.46 1ilzA1 LEU 268 H 0.06 0.13 -0.03 -0.55 8.37 7.98 1ilzA1 LEU 268 HA 0.04 0.14 0.14 -0.75 4.35 3.92 1ilzA1 LEU 268 HB2 -0.03 0.07 -0.10 -0.04 1.64 1.54 1ilzA1 LEU 268 HB3 0.01 0.00 -0.03 -0.04 1.64 1.59 1ilzA1 LEU 268 HG 0.05 -0.03 -0.06 -0.04 1.64 1.57 1ilzA1 LEU 268 HD13 0.19 -0.04 -0.15 -0.04 0.93 0.89 1ilzA1 LEU 268 HD23 -0.05 0.03 -0.24 -0.04 0.89 0.59 1ilzA1 PHE 269 H 0.38 -0.07 -0.52 -0.55 8.34 7.58 1ilzA1 PHE 269 HA 0.05 0.13 -0.06 -0.75 4.62 3.98 1ilzA1 PHE 269 HB2 0.09 -0.02 -0.30 -0.04 3.15 2.87 1ilzA1 PHE 269 HB3 0.07 0.24 -0.24 -0.04 3.06 3.08 1ilzA1 PHE 269 HD2 0.04 -0.04 -0.20 -0.04 7.28 7.03 1ilzA1 PHE 269 HE2 -0.01 0.02 -0.38 -0.04 7.38 6.96 1ilzA1 PHE 269 HZ -0.03 0.16 -0.35 -0.04 7.32 7.06