============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 22.949 54.308 0.731 -99.200 -91.000 TRP 11 1.040 19.191 52.367 -9.990 -99.200 -91.000 TRP6 11 1.020 16.890 52.742 -9.692 -99.200 -91.000 PHE 12 1.000 20.718 57.067 -4.245 -99.200 -91.000 TYR 15 0.840 25.785 58.283 5.754 -99.200 -91.000 TRP 19 1.040 23.765 62.606 10.065 -99.200 -91.000 TRP6 19 1.020 22.843 63.331 8.006 -99.200 -91.000 PHE 22 1.000 19.020 54.611 12.894 -99.200 -91.000 PHE 29 1.000 17.908 53.392 -0.022 -99.200 -91.000 PHE 31 1.000 21.402 57.207 4.962 -99.200 -91.000 TYR 32 0.840 17.663 58.420 13.470 -99.200 -91.000 TRP 37 1.040 17.058 63.681 15.130 -99.200 -91.000 TRP6 37 1.020 15.186 65.085 15.142 -99.200 -91.000 PHE 41 1.000 19.742 63.389 3.051 -99.200 -91.000 PHE 46 1.000 10.789 57.569 -6.289 -99.200 -91.000 TYR 52 0.840 10.276 59.510 -13.365 -99.200 -91.000 TRP 75 1.040 22.656 66.647 -7.875 -99.200 -91.000 TRP6 75 1.020 21.860 65.104 -9.459 -99.200 -91.000 TYR 79 0.840 14.809 74.467 0.315 -99.200 -91.000 PHE 83 1.000 6.333 67.870 10.641 -99.200 -91.000 TYR 89 0.840 4.593 74.353 16.914 -99.200 -91.000 TYR 90 0.840 9.362 67.588 15.221 -99.200 -91.000 HIS 93 0.900 14.638 72.641 5.760 -99.200 -91.000 TRP 95 1.040 17.021 70.657 -0.923 -99.200 -91.000 TRP6 95 1.020 16.977 69.951 1.353 -99.200 -91.000 PHE 104 1.000 18.870 61.129 -7.612 -99.200 -91.000 PHE 108 1.000 18.580 67.491 7.942 -99.200 -91.000 TYR 135 0.840 30.341 54.540 -12.066 -99.200 -91.000 TYR 148 0.840 17.107 45.105 7.552 -99.200 -91.000 TYR 154 0.840 25.227 34.686 14.770 -99.200 -91.000 TRP 156 1.040 19.044 28.452 7.568 -99.200 -91.000 TRP6 156 1.020 20.927 27.163 7.016 -99.200 -91.000 PHE 169 1.000 26.818 29.386 16.220 -99.200 -91.000 TRP 196 1.040 26.379 24.958 0.677 -99.200 -91.000 TRP6 196 1.020 27.612 23.697 2.240 -99.200 -91.000 TRP 215 1.040 29.975 41.791 9.741 -99.200 -91.000 TRP6 215 1.020 29.884 40.142 8.056 -99.200 -91.000 TYR 230 0.840 42.782 40.549 9.970 -99.200 -91.000 TRP 241 1.040 28.211 29.264 -3.974 -99.200 -91.000 TRP6 241 1.020 26.961 27.291 -4.302 -99.200 -91.000 TYR 256 0.840 37.979 31.518 13.127 -99.200 -91.000 HIS 262 0.900 45.901 36.494 2.095 -99.200 -91.000 HIS 263 0.900 50.594 32.276 4.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlzA1 GLN 2 HA -0.10 -0.03 0.11 -0.75 4.36 3.59 3hlzA1 GLY 3 H -0.13 0.11 0.09 -0.55 8.43 7.95 3hlzA1 GLY 3 HA2 -0.22 -0.24 0.36 -0.51 4.01 3.41 3hlzA1 GLY 3 HA3 -0.28 0.19 0.52 -0.51 4.01 3.93 3hlzA1 LYS 4 H -0.55 0.65 0.27 -0.55 8.42 8.24 3hlzA1 LYS 4 HA -0.22 0.14 0.88 -0.75 4.32 4.36 3hlzA1 LYS 4 HB2 -1.28 0.00 0.01 -0.04 1.87 0.56 3hlzA1 LYS 4 HB3 -0.41 0.04 -0.07 -0.04 1.79 1.31 3hlzA1 LYS 4 HG2 -0.14 0.01 0.02 -0.04 1.46 1.30 3hlzA1 LYS 4 HG3 -0.25 -0.12 -0.16 -0.04 1.46 0.89 3hlzA1 LYS 4 HD2 -0.12 0.10 -0.05 -0.04 1.69 1.57 3hlzA1 LYS 4 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 3hlzA1 LYS 4 HE2 0.02 -0.09 0.04 -0.04 2.99 2.93 3hlzA1 LYS 4 HE3 -0.01 -0.04 0.11 -0.04 2.99 3.00 3hlzA1 LYS 5 H -0.11 0.14 0.16 -0.55 8.42 8.06 3hlzA1 LYS 5 HA -0.05 0.18 0.76 -0.75 4.32 4.46 3hlzA1 LYS 5 HB2 -0.05 0.05 0.04 -0.04 1.87 1.86 3hlzA1 LYS 5 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 3hlzA1 LYS 5 HG2 -0.03 -0.07 -0.36 -0.04 1.46 0.96 3hlzA1 LYS 5 HG3 -0.01 0.06 -0.00 -0.04 1.46 1.47 3hlzA1 LYS 5 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 3hlzA1 LYS 5 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.49 3hlzA1 LYS 5 HE2 -0.02 -0.04 -0.12 -0.04 2.99 2.77 3hlzA1 LYS 5 HE3 0.00 0.05 -0.06 -0.04 2.99 2.93 3hlzA1 PHE 6 H 0.16 0.31 0.21 -0.55 8.34 8.47 3hlzA1 PHE 6 HA 0.03 0.12 0.75 -0.75 4.62 4.78 3hlzA1 PHE 6 HB2 0.25 0.03 -0.17 -0.04 3.15 3.22 3hlzA1 PHE 6 HB3 0.05 0.02 -0.02 -0.04 3.06 3.08 3hlzA1 PHE 6 HD2 0.07 0.02 -0.22 -0.04 7.28 7.11 3hlzA1 PHE 6 HE2 -0.39 -0.11 -0.11 -0.04 7.38 6.72 3hlzA1 PHE 6 HZ -1.10 -0.07 -0.08 -0.04 7.32 6.04 3hlzA1 ILE 7 H -0.57 0.22 0.09 -0.55 8.25 7.44 3hlzA1 ILE 7 HA -0.33 0.28 0.94 -0.75 4.18 4.31 3hlzA1 ILE 7 HB -0.28 -0.05 0.05 -0.04 1.89 1.57 3hlzA1 ILE 7 HG12 -0.12 0.06 -0.07 -0.04 1.49 1.32 3hlzA1 ILE 7 HG13 -0.13 -0.10 -0.41 -0.04 1.21 0.53 3hlzA1 ILE 7 HG23 -0.23 0.05 -0.09 -0.04 0.93 0.62 3hlzA1 ILE 7 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 3hlzA1 SER 8 H -0.69 0.65 0.19 -0.55 8.46 8.07 3hlzA1 SER 8 HA -0.95 0.08 0.35 -0.75 4.49 3.22 3hlzA1 SER 8 HB2 -0.77 0.03 0.09 -0.04 3.95 3.26 3hlzA1 SER 8 HB3 -2.21 0.05 0.01 -0.04 3.93 1.75 3hlzA1 PRO 9 HA -0.23 0.07 0.59 -0.51 4.44 4.36 3hlzA1 PRO 9 HB2 -0.31 0.02 0.11 -0.04 2.28 2.06 3hlzA1 PRO 9 HB3 -0.16 0.05 0.12 -0.04 2.02 1.99 3hlzA1 PRO 9 HG2 0.12 0.02 0.10 -0.04 2.03 2.24 3hlzA1 PRO 9 HG3 -0.05 0.03 0.10 -0.04 2.03 2.08 3hlzA1 PRO 9 HD2 -0.16 0.10 0.20 -0.04 3.68 3.78 3hlzA1 PRO 9 HD3 -0.36 0.14 0.18 -0.04 3.65 3.56 3hlzA1 GLY 10 H -0.16 0.19 0.16 -0.55 8.43 8.07 3hlzA1 GLY 10 HA2 -0.03 0.06 0.30 -0.51 4.01 3.82 3hlzA1 GLY 10 HA3 -0.17 0.07 0.48 -0.51 4.01 3.89 3hlzA1 ALA 11 H -0.20 0.43 -0.40 -0.55 8.40 7.68 3hlzA1 ALA 11 HA -0.18 0.07 0.18 -0.75 4.34 3.66 3hlzA1 ALA 11 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 3hlzA1 TRP 12 H 0.06 0.17 -0.46 -0.55 7.97 7.20 3hlzA1 TRP 12 HA 0.05 0.13 0.44 -0.75 4.62 4.48 3hlzA1 TRP 12 HB2 0.14 -0.06 -0.00 -0.04 3.23 3.27 3hlzA1 TRP 12 HB3 0.22 -0.04 -0.07 -0.04 3.23 3.29 3hlzA1 TRP 12 HD1 0.00 0.19 -0.27 -0.04 7.22 7.10 3hlzA1 TRP 12 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 3hlzA1 TRP 12 HE3 0.12 -0.04 -0.13 -0.04 7.59 7.49 3hlzA1 TRP 12 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 3hlzA1 TRP 12 HZ3 -0.03 -0.00 -0.24 -0.04 7.13 6.81 3hlzA1 TRP 12 HH2 0.01 -0.03 0.05 -0.04 7.19 7.17 3hlzA1 PHE 13 H -0.07 0.05 -0.09 -0.55 8.34 7.67 3hlzA1 PHE 13 HA 0.17 0.28 0.78 -0.75 4.62 5.10 3hlzA1 PHE 13 HB2 0.17 0.17 0.09 -0.04 3.15 3.53 3hlzA1 PHE 13 HB3 0.51 -0.02 -0.22 -0.04 3.06 3.29 3hlzA1 PHE 13 HD2 0.31 0.05 -0.25 -0.04 7.28 7.35 3hlzA1 PHE 13 HE2 0.27 0.00 -0.16 -0.04 7.38 7.45 3hlzA1 PHE 13 HZ 0.23 0.01 -0.17 -0.04 7.32 7.35 3hlzA1 SER 14 H 0.27 0.61 0.24 -0.55 8.46 9.03 3hlzA1 SER 14 HA 0.06 0.30 0.64 -0.75 4.49 4.73 3hlzA1 SER 14 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 3hlzA1 SER 14 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.77 3hlzA1 ASN 16 HA -0.10 0.06 0.37 -0.75 4.76 4.33 3hlzA1 ASN 16 HB2 -0.11 -0.05 0.03 -0.04 2.88 2.70 3hlzA1 ASN 16 HB3 -0.18 0.14 -0.10 -0.04 2.79 2.62 3hlzA1 ASN 16 HD21 -0.09 -0.10 -0.25 -0.04 7.03 6.54 3hlzA1 ASN 16 HD22 -0.15 0.32 -0.36 -0.04 7.74 7.51 3hlzA1 TYR 17 H -0.46 0.50 0.28 -0.55 8.29 8.07 3hlzA1 TYR 17 HA -0.57 0.18 0.85 -0.75 4.56 4.27 3hlzA1 TYR 17 HB2 -0.62 -0.06 0.03 -0.04 3.06 2.37 3hlzA1 TYR 17 HB3 -0.49 0.04 -0.25 -0.04 2.98 2.24 3hlzA1 TYR 17 HD2 -0.18 0.03 -0.21 -0.04 7.15 6.76 3hlzA1 TYR 17 HE2 0.17 0.08 -0.31 -0.04 6.85 6.75 3hlzA1 PRO 18 HA -0.41 0.07 0.46 -0.51 4.44 4.06 3hlzA1 PRO 18 HB2 -1.26 -0.08 0.03 -0.04 2.28 0.93 3hlzA1 PRO 18 HB3 -0.50 0.02 0.08 -0.04 2.02 1.58 3hlzA1 PRO 18 HG2 -1.53 -0.00 0.02 -0.04 2.03 0.48 3hlzA1 PRO 18 HG3 -0.70 0.09 0.04 -0.04 2.03 1.42 3hlzA1 PRO 18 HD2 -2.57 0.07 0.11 -0.04 3.68 1.25 3hlzA1 PRO 18 HD3 -1.02 0.24 0.15 -0.04 3.65 2.98 3hlzA1 SER 19 H -0.21 0.16 0.22 -0.55 8.46 8.07 3hlzA1 SER 19 HA -0.15 0.17 0.38 -0.75 4.49 4.13 3hlzA1 SER 19 HB2 -0.08 -0.06 0.13 -0.04 3.95 3.91 3hlzA1 SER 19 HB3 -0.04 0.05 0.04 -0.04 3.93 3.93 3hlzA1 ASP 20 H -0.02 -0.03 -0.31 -0.55 8.40 7.50 3hlzA1 ASP 20 HA 0.14 0.00 0.48 -0.75 4.63 4.50 3hlzA1 ASP 20 HB2 0.20 0.00 0.11 -0.04 2.71 2.98 3hlzA1 ASP 20 HB3 0.10 0.00 0.05 -0.04 2.70 2.80 3hlzA1 TRP 21 H 0.31 0.42 -0.40 -0.55 7.97 7.75 3hlzA1 TRP 21 HA 0.23 0.06 0.42 -0.75 4.62 4.58 3hlzA1 TRP 21 HB2 0.44 0.17 -0.08 -0.04 3.23 3.71 3hlzA1 TRP 21 HB3 0.26 -0.00 -0.11 -0.04 3.23 3.34 3hlzA1 TRP 21 HD1 0.19 -0.05 -0.37 -0.04 7.22 6.95 3hlzA1 TRP 21 HE1 0.14 -0.01 -0.06 -0.04 10.20 10.23 3hlzA1 TRP 21 HE3 -0.14 0.03 -0.14 -0.04 7.59 7.31 3hlzA1 TRP 21 HZ2 0.02 -0.06 -0.12 -0.04 7.44 7.24 3hlzA1 TRP 21 HZ3 -0.63 0.03 -0.07 -0.04 7.13 6.42 3hlzA1 TRP 21 HH2 -0.48 -0.05 -0.19 -0.04 7.19 6.43 3hlzA1 ASN 22 H 0.29 0.65 0.35 -0.55 8.53 9.27 3hlzA1 ASN 22 HA 0.16 0.19 0.74 -0.75 4.76 5.10 3hlzA1 ASN 22 HB2 -0.13 -0.01 0.08 -0.04 2.88 2.79 3hlzA1 ASN 22 HB3 -0.41 0.01 0.13 -0.04 2.79 2.47 3hlzA1 ASN 22 HD21 0.09 -0.01 -0.01 -0.04 7.03 7.06 3hlzA1 ASN 22 HD22 0.08 -0.03 0.01 -0.04 7.74 7.77 3hlzA1 GLU 23 H -0.23 0.16 0.18 -0.55 8.60 8.16 3hlzA1 GLU 23 HA -0.62 0.31 0.94 -0.75 4.29 4.17 3hlzA1 GLU 23 HB2 -0.10 0.03 0.06 -0.04 2.09 2.04 3hlzA1 GLU 23 HB3 -0.23 -0.06 0.14 -0.04 1.99 1.80 3hlzA1 GLU 23 HG2 -0.39 0.08 -0.05 -0.04 2.34 1.94 3hlzA1 GLU 23 HG3 -1.16 0.08 0.08 -0.04 2.34 1.31 3hlzA1 PHE 24 H -0.26 0.75 0.38 -0.55 8.34 8.66 3hlzA1 PHE 24 HA -0.13 0.13 0.86 -0.75 4.62 4.72 3hlzA1 PHE 24 HB2 -0.08 0.01 -0.10 -0.04 3.15 2.94 3hlzA1 PHE 24 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 3hlzA1 PHE 24 HD2 -0.35 -0.02 -0.11 -0.04 7.28 6.75 3hlzA1 PHE 24 HE2 -0.44 0.06 -0.05 -0.04 7.38 6.92 3hlzA1 PHE 24 HZ -0.18 -0.00 -0.05 -0.04 7.32 7.04 3hlzA1 GLU 25 H 0.16 0.13 0.14 -0.55 8.60 8.49 3hlzA1 GLU 25 HA 0.03 0.03 0.48 -0.75 4.29 4.08 3hlzA1 GLU 25 HB2 0.18 0.02 0.12 -0.04 2.09 2.36 3hlzA1 GLU 25 HB3 0.10 0.04 0.14 -0.04 1.99 2.22 3hlzA1 GLU 25 HG2 0.07 0.05 -0.00 -0.04 2.34 2.41 3hlzA1 GLU 25 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.13 3hlzA1 ASP 26 H -0.05 0.17 0.21 -0.55 8.40 8.19 3hlzA1 ASP 26 HA -0.01 0.20 0.78 -0.75 4.63 4.84 3hlzA1 ASP 26 HB2 -0.04 -0.02 -0.25 -0.04 2.71 2.37 3hlzA1 ASP 26 HB3 -0.10 0.07 -0.33 -0.04 2.70 2.29 3hlzA1 GLY 27 H -0.03 -0.04 0.04 -0.55 8.43 7.85 3hlzA1 GLY 27 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 3hlzA1 GLY 27 HA3 -0.05 0.23 0.69 -0.51 4.01 4.37 3hlzA1 GLU 28 H -0.05 0.11 0.15 -0.55 8.60 8.26 3hlzA1 GLU 28 HA -0.09 -0.02 0.45 -0.75 4.29 3.88 3hlzA1 GLU 28 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 3hlzA1 GLU 28 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.06 3hlzA1 GLU 28 HG2 -0.02 -0.05 0.15 -0.04 2.34 2.38 3hlzA1 GLU 28 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 3hlzA1 GLY 29 H -0.19 0.10 0.25 -0.55 8.43 8.04 3hlzA1 GLY 29 HA2 -0.18 -0.02 0.39 -0.51 4.01 3.69 3hlzA1 GLY 29 HA3 -0.12 0.07 0.25 -0.51 4.01 3.70 3hlzA1 SER 30 H -0.40 0.40 -0.27 -0.55 8.46 7.65 3hlzA1 SER 30 HA -0.18 0.18 0.98 -0.75 4.49 4.72 3hlzA1 SER 30 HB2 -0.07 0.01 -0.17 -0.04 3.95 3.68 3hlzA1 SER 30 HB3 -0.13 0.10 -0.18 -0.04 3.93 3.67 3hlzA1 PHE 31 H 0.10 0.47 0.33 -0.55 8.34 8.69 3hlzA1 PHE 31 HA -0.10 0.09 0.89 -0.75 4.62 4.74 3hlzA1 PHE 31 HB2 0.19 0.01 0.11 -0.04 3.15 3.42 3hlzA1 PHE 31 HB3 -0.20 0.00 0.03 -0.04 3.06 2.84 3hlzA1 PHE 31 HD2 0.18 0.07 -0.01 -0.04 7.28 7.48 3hlzA1 PHE 31 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 3hlzA1 PHE 31 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.24 3hlzA1 LEU 32 H -0.24 0.29 0.24 -0.55 8.37 8.11 3hlzA1 LEU 32 HA 0.10 0.38 1.03 -0.75 4.35 5.10 3hlzA1 LEU 32 HB2 0.03 -0.02 -0.13 -0.04 1.64 1.48 3hlzA1 LEU 32 HB3 -0.00 0.10 -0.10 -0.04 1.64 1.59 3hlzA1 LEU 32 HG 0.24 -0.04 -0.39 -0.04 1.64 1.41 3hlzA1 LEU 32 HD13 0.17 0.03 -0.10 -0.04 0.93 0.99 3hlzA1 LEU 32 HD23 0.13 -0.01 -0.19 -0.04 0.89 0.78 3hlzA1 PHE 33 H 0.30 0.71 0.41 -0.55 8.34 9.21 3hlzA1 PHE 33 HA 0.03 0.33 1.10 -0.75 4.62 5.32 3hlzA1 PHE 33 HB2 0.09 -0.06 0.02 -0.04 3.15 3.17 3hlzA1 PHE 33 HB3 0.06 0.02 -0.08 -0.04 3.06 3.02 3hlzA1 PHE 33 HD2 -0.19 0.08 -0.31 -0.04 7.28 6.82 3hlzA1 PHE 33 HE2 -0.26 -0.00 -0.21 -0.04 7.38 6.87 3hlzA1 PHE 33 HZ -1.52 -0.03 -0.15 -0.04 7.32 5.58 3hlzA1 TYR 34 H 0.08 0.67 0.39 -0.55 8.29 8.88 3hlzA1 TYR 34 HA -0.76 0.09 0.50 -0.75 4.56 3.63 3hlzA1 TYR 34 HB2 0.24 -0.03 0.15 -0.04 3.06 3.37 3hlzA1 TYR 34 HB3 0.06 0.07 0.12 -0.04 2.98 3.19 3hlzA1 TYR 34 HD2 0.09 0.04 -0.55 -0.04 7.15 6.69 3hlzA1 TYR 34 HE2 -0.41 0.01 -0.16 -0.04 6.85 6.25 3hlzA1 ASN 35 H 0.15 0.11 0.17 -0.55 8.53 8.41 3hlzA1 ASN 35 HA 0.36 0.35 0.83 -0.75 4.76 5.55 3hlzA1 ASN 35 HB2 0.50 -0.05 0.01 -0.04 2.88 3.30 3hlzA1 ASN 35 HB3 0.33 -0.01 0.11 -0.04 2.79 3.18 3hlzA1 ASN 35 HD21 0.21 -0.04 0.05 -0.04 7.03 7.20 3hlzA1 ASN 35 HD22 0.32 -0.04 -0.01 -0.04 7.74 7.97 3hlzA1 PRO 36 HA 0.36 0.10 0.42 -0.51 4.44 4.81 3hlzA1 PRO 36 HB2 0.20 0.03 0.02 -0.04 2.28 2.49 3hlzA1 PRO 36 HB3 0.25 0.01 0.03 -0.04 2.02 2.27 3hlzA1 PRO 36 HG2 0.20 0.03 -0.01 -0.04 2.03 2.20 3hlzA1 PRO 36 HG3 0.27 0.04 0.05 -0.04 2.03 2.35 3hlzA1 PRO 36 HD2 0.26 0.18 0.28 -0.04 3.68 4.36 3hlzA1 PRO 36 HD3 0.27 0.25 0.35 -0.04 3.65 4.49 3hlzA1 ASP 37 H 0.23 0.04 -0.34 -0.55 8.40 7.77 3hlzA1 ASP 37 HA 0.13 0.17 0.67 -0.75 4.63 4.84 3hlzA1 ASP 37 HB2 0.13 0.03 0.04 -0.04 2.71 2.87 3hlzA1 ASP 37 HB3 0.16 -0.08 0.13 -0.04 2.70 2.87 3hlzA1 VAL 38 H 0.19 0.11 -0.01 -0.55 8.24 7.97 3hlzA1 VAL 38 HA 0.17 0.17 0.81 -0.75 4.13 4.53 3hlzA1 VAL 38 HB 0.14 -0.05 0.14 -0.04 2.12 2.30 3hlzA1 VAL 38 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 3hlzA1 VAL 38 HG23 0.10 0.00 -0.09 -0.04 0.95 0.92 3hlzA1 TRP 39 H 0.34 0.17 -0.01 -0.55 7.97 7.93 3hlzA1 TRP 39 HA 0.10 0.10 0.37 -0.75 4.62 4.44 3hlzA1 TRP 39 HB2 -0.01 0.10 0.06 -0.04 3.23 3.33 3hlzA1 TRP 39 HB3 -0.00 -0.00 0.08 -0.04 3.23 3.27 3hlzA1 TRP 39 HD1 -0.04 0.12 0.03 -0.04 7.22 7.30 3hlzA1 TRP 39 HE1 -0.34 0.08 -0.31 -0.04 10.20 9.58 3hlzA1 TRP 39 HE3 -0.01 0.03 -0.06 -0.04 7.59 7.51 3hlzA1 TRP 39 HZ2 -0.23 0.01 -0.03 -0.04 7.44 7.15 3hlzA1 TRP 39 HZ3 0.14 0.01 -0.07 -0.04 7.13 7.17 3hlzA1 TRP 39 HH2 -0.08 -0.01 -0.18 -0.04 7.19 6.87 3hlzA1 THR 40 H -0.30 0.07 0.30 -0.55 8.28 7.80 3hlzA1 THR 40 HA -0.25 0.22 0.97 -0.75 4.39 4.58 3hlzA1 THR 40 HB 0.10 -0.03 0.19 -0.04 4.32 4.54 3hlzA1 THR 40 HG23 0.14 0.07 -0.11 -0.04 1.22 1.28 3hlzA1 GLY 41 H -2.18 -0.01 0.12 -0.55 8.43 5.81 3hlzA1 GLY 41 HA2 -1.44 0.15 0.50 -0.51 4.01 2.71 3hlzA1 GLY 41 HA3 -1.18 0.19 0.86 -0.51 4.01 3.36 3hlzA1 ASN 42 H -0.17 0.59 0.36 -0.55 8.53 8.76 3hlzA1 ASN 42 HA 0.18 0.24 1.03 -0.75 4.76 5.47 3hlzA1 ASN 42 HB2 0.13 -0.07 0.23 -0.04 2.88 3.14 3hlzA1 ASN 42 HB3 0.14 0.04 -0.01 -0.04 2.79 2.92 3hlzA1 ASN 42 HD21 -0.28 0.01 -0.07 -0.04 7.03 6.65 3hlzA1 ASN 42 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 3hlzA1 PHE 43 H 0.16 0.68 0.39 -0.55 8.34 9.02 3hlzA1 PHE 43 HA 0.41 0.30 1.13 -0.75 4.62 5.71 3hlzA1 PHE 43 HB2 -0.01 -0.06 0.06 -0.04 3.15 3.09 3hlzA1 PHE 43 HB3 0.00 -0.00 0.17 -0.04 3.06 3.19 3hlzA1 PHE 43 HD2 0.08 -0.08 -0.13 -0.04 7.28 7.11 3hlzA1 PHE 43 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.03 3hlzA1 PHE 43 HZ -0.16 -0.00 -0.12 -0.04 7.32 6.99 3hlzA1 ARG 44 H -0.33 0.62 0.45 -0.55 8.46 8.64 3hlzA1 ARG 44 HA 0.09 0.44 1.17 -0.75 4.34 5.29 3hlzA1 ARG 44 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 3hlzA1 ARG 44 HB3 0.02 0.00 -0.00 -0.04 1.80 1.78 3hlzA1 ARG 44 HG2 0.05 0.04 -0.10 -0.04 1.67 1.62 3hlzA1 ARG 44 HG3 0.07 -0.06 -0.43 -0.04 1.67 1.21 3hlzA1 ARG 44 HD2 0.03 -0.03 -0.12 -0.04 3.22 3.05 3hlzA1 ARG 44 HD3 0.02 0.02 -0.10 -0.04 3.22 3.11 3hlzA1 ILE 45 H 0.17 0.53 0.41 -0.55 8.25 8.81 3hlzA1 ILE 45 HA -0.01 0.29 0.98 -0.75 4.18 4.68 3hlzA1 ILE 45 HB 0.04 0.04 -0.10 -0.04 1.89 1.82 3hlzA1 ILE 45 HG12 -0.13 -0.07 -0.28 -0.04 1.49 0.97 3hlzA1 ILE 45 HG13 -0.04 0.03 0.01 -0.04 1.21 1.18 3hlzA1 ILE 45 HG23 0.43 0.00 -0.10 -0.04 0.93 1.22 3hlzA1 ILE 45 HD13 -0.37 0.01 -0.15 -0.04 0.88 0.33 3hlzA1 SER 46 H 0.11 0.56 0.40 -0.55 8.46 8.99 3hlzA1 SER 46 HA 0.16 0.00 0.91 -0.75 4.49 4.80 3hlzA1 SER 46 HB2 -0.25 0.15 0.15 -0.04 3.95 3.96 3hlzA1 SER 46 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 3hlzA1 ALA 47 H -0.05 0.32 0.28 -0.55 8.40 8.41 3hlzA1 ALA 47 HA -0.12 0.38 1.21 -0.75 4.34 5.06 3hlzA1 ALA 47 HB3 0.22 -0.00 -0.02 -0.04 1.41 1.57 3hlzA1 PHE 48 H 0.10 0.58 0.37 -0.55 8.34 8.84 3hlzA1 PHE 48 HA 0.28 0.00 0.89 -0.75 4.62 5.04 3hlzA1 PHE 48 HB2 0.30 -0.06 0.00 -0.04 3.15 3.35 3hlzA1 PHE 48 HB3 0.14 0.00 -0.03 -0.04 3.06 3.13 3hlzA1 PHE 48 HD2 0.11 0.03 -0.14 -0.04 7.28 7.25 3hlzA1 PHE 48 HE2 0.08 -0.01 -0.13 -0.04 7.38 7.27 3hlzA1 PHE 48 HZ 0.06 -0.00 -0.11 -0.04 7.32 7.23 3hlzA1 LYS 49 H 0.05 0.22 0.22 -0.55 8.42 8.35 3hlzA1 LYS 49 HA -0.28 0.37 1.17 -0.75 4.32 4.82 3hlzA1 LYS 49 HB2 -0.42 -0.05 0.15 -0.04 1.87 1.51 3hlzA1 LYS 49 HB3 -0.35 0.09 0.09 -0.04 1.79 1.57 3hlzA1 LYS 49 HG2 -0.55 0.05 -0.05 -0.04 1.46 0.88 3hlzA1 LYS 49 HG3 -1.28 -0.11 -0.15 -0.04 1.46 -0.12 3hlzA1 LYS 49 HD2 -1.49 -0.02 -0.01 -0.04 1.69 0.13 3hlzA1 LYS 49 HD3 -0.59 0.02 -0.00 -0.04 1.68 1.07 3hlzA1 LYS 49 HE2 -0.65 0.01 -0.03 -0.04 2.99 2.28 3hlzA1 LYS 49 HE3 -2.05 -0.03 -0.03 -0.04 2.99 0.83 3hlzA1 GLY 50 H -0.39 0.58 0.26 -0.55 8.43 8.33 3hlzA1 GLY 50 HA2 -0.33 0.16 0.70 -0.51 4.01 4.03 3hlzA1 GLY 50 HA3 -0.87 -0.08 0.40 -0.51 4.01 2.95 3hlzA1 ASN 51 H 0.02 0.08 0.14 -0.55 8.53 8.22 3hlzA1 ASN 51 HA -0.01 0.20 0.42 -0.75 4.76 4.61 3hlzA1 ASN 51 HB2 0.03 -0.03 0.20 -0.04 2.88 3.04 3hlzA1 ASN 51 HB3 0.03 0.09 0.12 -0.04 2.79 2.99 3hlzA1 ASN 51 HD21 0.06 0.05 -0.06 -0.04 7.03 7.04 3hlzA1 ASN 51 HD22 0.05 0.08 0.02 -0.04 7.74 7.84 3hlzA1 ALA 52 H 0.03 0.17 0.17 -0.55 8.40 8.22 3hlzA1 ALA 52 HA 0.02 0.11 0.24 -0.75 4.34 3.95 3hlzA1 ALA 52 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3hlzA1 SER 53 H 0.06 0.03 -0.29 -0.55 8.46 7.71 3hlzA1 SER 53 HA 0.06 0.21 0.75 -0.75 4.49 4.76 3hlzA1 SER 53 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 3hlzA1 SER 53 HB3 0.03 0.05 -0.00 -0.04 3.93 3.98 3hlzA1 TYR 54 H 0.17 0.50 -0.37 -0.55 8.29 8.05 3hlzA1 TYR 54 HA 0.01 -0.01 0.05 -0.75 4.56 3.85 3hlzA1 TYR 54 HB2 -0.01 -0.00 0.02 -0.04 3.06 3.03 3hlzA1 TYR 54 HB3 -0.01 0.08 -0.18 -0.04 2.98 2.83 3hlzA1 TYR 54 HD2 -0.00 -0.03 -0.18 -0.04 7.15 6.89 3hlzA1 TYR 54 HE2 0.04 0.01 -0.12 -0.04 6.85 6.73 3hlzA1 GLY 55 H 0.13 0.68 -0.25 -0.55 8.43 8.45 3hlzA1 GLY 55 HA2 0.07 0.07 0.16 -0.51 4.01 3.79 3hlzA1 GLY 55 HA3 0.13 0.05 0.04 -0.51 4.01 3.72 3hlzA1 LYS 56 H 0.07 0.16 -0.16 -0.55 8.42 7.93 3hlzA1 LYS 56 HA 0.07 0.09 0.36 -0.75 4.32 4.08 3hlzA1 LYS 56 HB2 0.06 -0.03 0.10 -0.04 1.87 1.96 3hlzA1 LYS 56 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 3hlzA1 LYS 56 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 3hlzA1 LYS 56 HG3 0.06 0.04 0.05 -0.04 1.46 1.56 3hlzA1 LYS 56 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3hlzA1 LYS 56 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 3hlzA1 LYS 56 HE2 0.04 0.03 0.04 -0.04 2.99 3.05 3hlzA1 LYS 56 HE3 0.04 -0.04 0.05 -0.04 2.99 3.00 3hlzA1 ASP 57 H -0.00 0.57 -0.24 -0.55 8.40 8.18 3hlzA1 ASP 57 HA -0.02 0.01 0.33 -0.75 4.63 4.20 3hlzA1 ASP 57 HB2 -0.09 0.08 -0.05 -0.04 2.71 2.61 3hlzA1 ASP 57 HB3 -0.07 -0.04 -0.09 -0.04 2.70 2.47 3hlzA1 ALA 58 H -0.13 0.50 -0.34 -0.55 8.40 7.88 3hlzA1 ALA 58 HA -0.14 -0.02 0.41 -0.75 4.34 3.83 3hlzA1 ALA 58 HB3 -0.17 0.04 0.06 -0.04 1.41 1.31 3hlzA1 ILE 59 H 0.02 0.42 -0.15 -0.55 8.25 7.99 3hlzA1 ILE 59 HA 0.06 0.04 0.47 -0.75 4.18 3.99 3hlzA1 ILE 59 HB 0.06 0.08 0.17 -0.04 1.89 2.16 3hlzA1 ILE 59 HG12 0.14 0.12 0.12 -0.04 1.49 1.83 3hlzA1 ILE 59 HG13 0.11 0.06 -0.03 -0.04 1.21 1.31 3hlzA1 ILE 59 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.81 3hlzA1 ILE 59 HD13 0.16 -0.04 0.07 -0.04 0.88 1.02 3hlzA1 ARG 60 H 0.01 0.61 -0.09 -0.55 8.46 8.44 3hlzA1 ARG 60 HA 0.02 0.02 0.31 -0.75 4.34 3.93 3hlzA1 ARG 60 HB2 -0.00 0.07 0.09 -0.04 1.90 2.02 3hlzA1 ARG 60 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.73 3hlzA1 ARG 60 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 3hlzA1 ARG 60 HG3 0.02 0.15 0.03 -0.04 1.67 1.83 3hlzA1 ARG 60 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3hlzA1 ARG 60 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 3hlzA1 GLN 61 H -0.03 0.59 -0.23 -0.55 8.47 8.26 3hlzA1 GLN 61 HA -0.02 -0.02 0.40 -0.75 4.36 3.96 3hlzA1 GLN 61 HB2 -0.06 0.03 0.08 -0.04 2.15 2.17 3hlzA1 GLN 61 HB3 -0.06 0.12 0.12 -0.04 2.02 2.17 3hlzA1 GLN 61 HG2 -0.06 -0.03 -0.06 -0.04 2.40 2.21 3hlzA1 GLN 61 HG3 -0.04 -0.02 -0.31 -0.04 2.39 1.98 3hlzA1 GLN 61 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.89 3hlzA1 GLN 61 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 3hlzA1 GLU 62 H -0.01 0.54 -0.19 -0.55 8.60 8.40 3hlzA1 GLU 62 HA -0.02 -0.03 0.49 -0.75 4.29 3.98 3hlzA1 GLU 62 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.17 3hlzA1 GLU 62 HB3 0.02 0.13 0.20 -0.04 1.99 2.30 3hlzA1 GLU 62 HG2 0.01 0.03 -0.01 -0.04 2.34 2.34 3hlzA1 GLU 62 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.09 3hlzA1 LEU 63 H 0.01 0.52 -0.09 -0.55 8.37 8.26 3hlzA1 LEU 63 HA 0.01 0.09 0.30 -0.75 4.35 3.99 3hlzA1 LEU 63 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 3hlzA1 LEU 63 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 3hlzA1 LEU 63 HG 0.04 0.13 0.01 -0.04 1.64 1.77 3hlzA1 LEU 63 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 3hlzA1 LEU 63 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.67 3hlzA1 LYS 64 H -0.00 0.47 -0.27 -0.55 8.42 8.06 3hlzA1 LYS 64 HA -0.00 0.06 0.55 -0.75 4.32 4.17 3hlzA1 LYS 64 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 3hlzA1 LYS 64 HB3 -0.01 0.09 0.17 -0.04 1.79 1.99 3hlzA1 LYS 64 HG2 -0.01 -0.01 -0.33 -0.04 1.46 1.06 3hlzA1 LYS 64 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3hlzA1 LYS 64 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3hlzA1 LYS 64 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 3hlzA1 LYS 64 HE2 -0.02 0.10 0.05 -0.04 2.99 3.08 3hlzA1 LYS 64 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3hlzA1 GLU 65 H -0.02 0.59 -0.03 -0.55 8.60 8.60 3hlzA1 GLU 65 HA -0.02 0.00 0.46 -0.75 4.29 3.97 3hlzA1 GLU 65 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 3hlzA1 GLU 65 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 3hlzA1 GLU 65 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.23 3hlzA1 GLU 65 HG3 -0.02 0.13 0.08 -0.04 2.34 2.49 3hlzA1 ASN 66 H -0.02 0.60 -0.31 -0.55 8.53 8.26 3hlzA1 ASN 66 HA -0.03 0.08 0.94 -0.75 4.76 5.00 3hlzA1 ASN 66 HB2 -0.04 -0.03 -0.06 -0.04 2.88 2.71 3hlzA1 ASN 66 HB3 -0.04 0.16 0.13 -0.04 2.79 3.01 3hlzA1 ASN 66 HD21 -0.10 -0.03 -0.15 -0.04 7.03 6.71 3hlzA1 ASN 66 HD22 -0.07 0.03 -0.12 -0.04 7.74 7.54 3hlzA1 ASP 67 H -0.02 0.16 0.09 -0.55 8.40 8.09 3hlzA1 ASP 67 HA -0.01 0.22 0.36 -0.75 4.63 4.44 3hlzA1 ASP 67 HB2 -0.02 -0.06 0.10 -0.04 2.71 2.69 3hlzA1 ASP 67 HB3 -0.01 0.01 0.09 -0.04 2.70 2.74 3hlzA1 SER 68 H -0.04 -0.03 -0.28 -0.55 8.46 7.56 3hlzA1 SER 68 HA -0.04 0.19 0.73 -0.75 4.49 4.63 3hlzA1 SER 68 HB2 -0.07 -0.00 0.19 -0.04 3.95 4.03 3hlzA1 SER 68 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.88 3hlzA1 ALA 69 H -0.04 0.45 -0.37 -0.55 8.40 7.89 3hlzA1 ALA 69 HA -0.09 0.27 0.78 -0.75 4.34 4.54 3hlzA1 ALA 69 HB3 -0.03 -0.02 -0.13 -0.04 1.41 1.19 3hlzA1 SER 70 H 0.03 0.54 0.38 -0.55 8.46 8.87 3hlzA1 SER 70 HA 0.04 0.22 0.74 -0.75 4.49 4.74 3hlzA1 SER 70 HB2 0.06 -0.04 0.14 -0.04 3.95 4.07 3hlzA1 SER 70 HB3 0.04 0.06 -0.04 -0.04 3.93 3.96 3hlzA1 LEU 71 H 0.07 0.15 0.17 -0.55 8.37 8.21 3hlzA1 LEU 71 HA 0.12 0.28 0.69 -0.75 4.35 4.68 3hlzA1 LEU 71 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 3hlzA1 LEU 71 HB3 0.07 -0.02 0.16 -0.04 1.64 1.80 3hlzA1 LEU 71 HG 0.09 0.01 -0.17 -0.04 1.64 1.52 3hlzA1 LEU 71 HD13 0.10 0.04 -0.24 -0.04 0.93 0.79 3hlzA1 LEU 71 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3hlzA1 VAL 72 H 0.17 0.76 0.50 -0.55 8.24 9.13 3hlzA1 VAL 72 HA 0.10 0.15 0.86 -0.75 4.13 4.48 3hlzA1 VAL 72 HB 0.10 -0.00 0.04 -0.04 2.12 2.22 3hlzA1 VAL 72 HG13 0.14 0.03 -0.21 -0.04 0.97 0.89 3hlzA1 VAL 72 HG23 0.22 0.02 -0.10 -0.04 0.95 1.05 3hlzA1 LYS 73 H 0.08 0.17 0.15 -0.55 8.42 8.27 3hlzA1 LYS 73 HA 0.11 0.35 0.90 -0.75 4.32 4.92 3hlzA1 LYS 73 HB2 0.05 -0.05 -0.03 -0.04 1.87 1.81 3hlzA1 LYS 73 HB3 0.04 -0.05 0.13 -0.04 1.79 1.88 3hlzA1 LYS 73 HG2 0.02 -0.06 -0.09 -0.04 1.46 1.29 3hlzA1 LYS 73 HG3 0.03 0.10 -0.31 -0.04 1.46 1.23 3hlzA1 LYS 73 HD2 0.04 0.09 -0.58 -0.04 1.69 1.20 3hlzA1 LYS 73 HD3 0.05 -0.10 -0.25 -0.04 1.68 1.34 3hlzA1 LYS 73 HE2 -0.00 -0.08 -0.10 -0.04 2.99 2.77 3hlzA1 LYS 73 HE3 -0.03 0.10 -0.12 -0.04 2.99 2.90 3hlzA1 ILE 74 H 0.14 0.72 0.16 -0.55 8.25 8.73 3hlzA1 ILE 74 HA 0.03 0.09 0.80 -0.75 4.18 4.35 3hlzA1 ILE 74 HB 0.07 0.00 0.02 -0.04 1.89 1.94 3hlzA1 ILE 74 HG12 0.01 0.05 -0.13 -0.04 1.49 1.38 3hlzA1 ILE 74 HG13 0.10 -0.04 -0.52 -0.04 1.21 0.71 3hlzA1 ILE 74 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 3hlzA1 ILE 74 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.60 3hlzA1 GLY 75 H 0.01 0.11 0.08 -0.55 8.43 8.08 3hlzA1 GLY 75 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 3hlzA1 GLY 75 HA3 0.03 0.18 0.63 -0.51 4.01 4.35 3hlzA1 THR 76 H -0.22 0.27 0.24 -0.55 8.28 8.02 3hlzA1 THR 76 HA -0.19 0.12 0.52 -0.75 4.39 4.09 3hlzA1 THR 76 HB -0.43 -0.05 0.16 -0.04 4.32 3.95 3hlzA1 THR 76 HG23 -0.19 0.00 0.02 -0.04 1.22 1.01 3hlzA1 TRP 77 H 0.02 0.60 -0.25 -0.55 7.97 7.80 3hlzA1 TRP 77 HA 0.04 0.06 0.49 -0.75 4.62 4.46 3hlzA1 TRP 77 HB2 -0.02 0.09 0.07 -0.04 3.23 3.33 3hlzA1 TRP 77 HB3 0.04 -0.05 -0.16 -0.04 3.23 3.01 3hlzA1 TRP 77 HD1 -0.08 0.16 0.05 -0.04 7.22 7.30 3hlzA1 TRP 77 HE1 -0.10 0.53 0.05 -0.04 10.20 10.64 3hlzA1 TRP 77 HE3 0.10 -0.02 -0.01 -0.04 7.59 7.63 3hlzA1 TRP 77 HZ2 -0.03 -0.02 -0.29 -0.04 7.44 7.05 3hlzA1 TRP 77 HZ3 0.25 -0.12 -0.34 -0.04 7.13 6.89 3hlzA1 TRP 77 HH2 0.26 -0.05 -0.12 -0.04 7.19 7.24 3hlzA1 ASP 78 H 0.22 0.18 0.24 -0.55 8.40 8.48 3hlzA1 ASP 78 HA 0.15 0.15 0.74 -0.75 4.63 4.92 3hlzA1 ASP 78 HB2 0.15 -0.04 0.24 -0.04 2.71 3.02 3hlzA1 ASP 78 HB3 0.12 -0.00 0.01 -0.04 2.70 2.78 3hlzA1 CYS 79 H 0.20 0.93 0.41 -0.55 8.50 9.49 3hlzA1 CYS 79 HA 0.24 0.27 0.86 -0.75 4.58 5.20 3hlzA1 CYS 79 HB2 0.35 0.02 0.06 -0.04 2.97 3.36 3hlzA1 CYS 79 HB3 0.49 -0.06 -0.16 -0.04 2.97 3.19 3hlzA1 ALA 80 H 0.17 0.66 0.36 -0.55 8.40 9.04 3hlzA1 ALA 80 HA 0.12 0.17 0.72 -0.75 4.34 4.59 3hlzA1 ALA 80 HB3 0.07 -0.01 0.14 -0.04 1.41 1.57 3hlzA1 TYR 81 H 0.16 0.75 0.36 -0.55 8.29 9.01 3hlzA1 TYR 81 HA -0.22 0.35 1.04 -0.75 4.56 4.97 3hlzA1 TYR 81 HB2 0.05 -0.07 -0.03 -0.04 3.06 2.98 3hlzA1 TYR 81 HB3 0.02 0.08 0.17 -0.04 2.98 3.20 3hlzA1 TYR 81 HD2 -0.92 0.05 -0.07 -0.04 7.15 6.17 3hlzA1 TYR 81 HE2 -0.51 -0.06 -0.07 -0.04 6.85 6.16 3hlzA1 SER 82 H -0.71 0.60 0.46 -0.55 8.46 8.27 3hlzA1 SER 82 HA -0.57 0.22 0.73 -0.75 4.49 4.12 3hlzA1 SER 82 HB2 -0.23 -0.00 -0.03 -0.04 3.95 3.64 3hlzA1 SER 82 HB3 -0.20 0.03 -0.29 -0.04 3.93 3.43 3hlzA1 LYS 83 H -0.33 0.34 0.25 -0.55 8.42 8.13 3hlzA1 LYS 83 HA -0.35 0.33 0.91 -0.75 4.32 4.46 3hlzA1 LYS 83 HB2 -0.51 -0.01 0.04 -0.04 1.87 1.35 3hlzA1 LYS 83 HB3 -0.45 0.01 -0.07 -0.04 1.79 1.23 3hlzA1 LYS 83 HG2 -0.17 -0.00 -0.02 -0.04 1.46 1.22 3hlzA1 LYS 83 HG3 -0.17 -0.02 -0.07 -0.04 1.46 1.16 3hlzA1 LYS 83 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3hlzA1 LYS 83 HD3 0.13 -0.01 -0.08 -0.04 1.68 1.68 3hlzA1 GLU 84 H -0.14 0.58 0.27 -0.55 8.60 8.76 3hlzA1 GLU 84 HA -0.06 0.00 0.54 -0.75 4.29 4.02 3hlzA1 GLU 84 HB2 -0.00 0.00 0.13 -0.04 2.09 2.17 3hlzA1 GLU 84 HB3 -0.06 0.00 -0.11 -0.04 1.99 1.78 3hlzA1 GLU 84 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 3hlzA1 GLU 84 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 3hlzA1 PHE 86 HA 0.07 -0.05 0.27 -0.75 4.62 4.16 3hlzA1 PHE 86 HB2 0.03 -0.01 0.05 -0.04 3.15 3.18 3hlzA1 PHE 86 HB3 0.02 -0.03 -0.10 -0.04 3.06 2.91 3hlzA1 PHE 86 HD2 0.04 0.04 -0.32 -0.04 7.28 7.00 3hlzA1 PHE 86 HE2 -0.03 -0.04 -0.20 -0.04 7.38 7.07 3hlzA1 PHE 86 HZ -0.17 0.01 -0.14 -0.04 7.32 6.97 3hlzA1 GLN 87 H 0.20 0.19 0.15 -0.55 8.47 8.47 3hlzA1 GLN 87 HA -0.28 0.44 0.99 -0.75 4.36 4.75 3hlzA1 GLN 87 HB2 -0.24 0.03 -0.11 -0.04 2.15 1.79 3hlzA1 GLN 87 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.92 3hlzA1 GLN 87 HG2 -0.30 -0.22 -0.28 -0.04 2.40 1.55 3hlzA1 GLN 87 HG3 -1.06 0.09 -0.41 -0.04 2.39 0.97 3hlzA1 GLN 87 HE21 -0.11 0.01 -0.06 -0.04 6.97 6.77 3hlzA1 GLN 87 HE22 -0.53 0.14 -0.18 -0.04 7.69 7.07 3hlzA1 GLU 88 H 0.02 0.68 0.22 -0.55 8.60 8.98 3hlzA1 GLU 88 HA 0.07 0.00 0.69 -0.75 4.29 4.29 3hlzA1 GLU 88 HB2 0.24 0.00 0.01 -0.04 2.09 2.30 3hlzA1 GLU 88 HB3 0.09 0.00 -0.00 -0.04 1.99 2.03 3hlzA1 GLU 89 H -0.00 0.21 0.11 -0.55 8.60 8.38 3hlzA1 GLU 89 HA -0.02 0.07 0.32 -0.75 4.29 3.90 3hlzA1 GLU 89 HB2 0.01 0.15 -0.11 -0.04 2.09 2.09 3hlzA1 GLU 89 HB3 -0.02 0.05 0.22 -0.04 1.99 2.20 3hlzA1 GLU 89 HG2 -0.02 0.03 0.05 -0.04 2.34 2.35 3hlzA1 GLU 89 HG3 -0.01 -0.07 -0.09 -0.04 2.34 2.13 3hlzA1 GLY 90 H -0.10 0.01 -0.37 -0.55 8.43 7.43 3hlzA1 GLY 90 HA2 -0.16 -0.01 0.23 -0.51 4.01 3.56 3hlzA1 GLY 90 HA3 -0.09 0.15 0.51 -0.51 4.01 4.06 3hlzA1 THR 91 H -0.15 0.38 -0.36 -0.55 8.28 7.60 3hlzA1 THR 91 HA -0.25 0.18 0.89 -0.75 4.39 4.46 3hlzA1 THR 91 HB -0.20 0.04 0.04 -0.04 4.32 4.15 3hlzA1 THR 91 HG23 -0.50 0.01 -0.06 -0.04 1.22 0.63 3hlzA1 TYR 92 H -0.18 0.15 0.21 -0.55 8.29 7.92 3hlzA1 TYR 92 HA -0.31 0.33 1.08 -0.75 4.56 4.91 3hlzA1 TYR 92 HB2 -0.19 -0.06 0.19 -0.04 3.06 2.96 3hlzA1 TYR 92 HB3 -0.17 0.06 0.03 -0.04 2.98 2.86 3hlzA1 TYR 92 HD2 -0.10 0.08 -0.02 -0.04 7.15 7.06 3hlzA1 TYR 92 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.72 3hlzA1 TYR 93 H -0.31 0.96 0.45 -0.55 8.29 8.84 3hlzA1 TYR 93 HA -0.13 0.03 0.94 -0.75 4.56 4.65 3hlzA1 TYR 93 HB2 -1.48 0.02 -0.06 -0.04 3.06 1.50 3hlzA1 TYR 93 HB3 -0.23 -0.00 -0.04 -0.04 2.98 2.66 3hlzA1 TYR 93 HD2 -0.25 0.00 -0.32 -0.04 7.15 6.54 3hlzA1 TYR 93 HE2 0.07 0.03 -0.08 -0.04 6.85 6.82 3hlzA1 THR 94 H 0.07 0.65 0.24 -0.55 8.28 8.69 3hlzA1 THR 94 HA 0.02 0.34 0.80 -0.75 4.39 4.80 3hlzA1 THR 94 HB 0.03 -0.00 0.05 -0.04 4.32 4.35 3hlzA1 THR 94 HG23 -0.37 -0.02 -0.15 -0.04 1.22 0.64 3hlzA1 SER 95 H 0.11 0.75 0.30 -0.55 8.46 9.07 3hlzA1 SER 95 HA 0.14 0.00 1.00 -0.75 4.49 4.88 3hlzA1 SER 95 HB2 0.23 0.00 0.03 -0.04 3.95 4.17 3hlzA1 SER 95 HB3 0.04 -0.05 0.17 -0.04 3.93 4.05 3hlzA1 HIS 96 H 0.24 0.74 0.37 -0.55 8.41 9.21 3hlzA1 HIS 96 HA -0.28 0.24 0.99 -0.75 4.63 4.83 3hlzA1 HIS 96 HB2 0.18 -0.06 0.22 -0.04 3.26 3.55 3hlzA1 HIS 96 HB3 -0.69 0.03 0.04 -0.04 3.20 2.54 3hlzA1 HIS 96 HD2 0.19 0.21 0.01 -0.04 6.97 7.34 3hlzA1 HIS 96 HE1 0.17 0.00 -0.06 -0.04 7.75 7.82 3hlzA1 LEU 97 H -0.53 0.70 0.41 -0.55 8.37 8.40 3hlzA1 LEU 97 HA 0.06 0.28 1.07 -0.75 4.35 5.00 3hlzA1 LEU 97 HB2 -0.07 -0.03 -0.20 -0.04 1.64 1.29 3hlzA1 LEU 97 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 3hlzA1 LEU 97 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 3hlzA1 LEU 97 HD13 0.07 0.05 -0.04 -0.04 0.93 0.97 3hlzA1 LEU 97 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3hlzA1 TRP 98 H 0.45 0.68 0.36 -0.55 7.97 8.92 3hlzA1 TRP 98 HA 0.18 0.30 0.85 -0.75 4.62 5.20 3hlzA1 TRP 98 HB2 0.07 -0.09 0.09 -0.04 3.23 3.26 3hlzA1 TRP 98 HB3 0.09 0.03 -0.13 -0.04 3.23 3.18 3hlzA1 TRP 98 HD1 0.09 0.04 -0.13 -0.04 7.22 7.18 3hlzA1 TRP 98 HE1 -0.37 0.00 -0.12 -0.04 10.20 9.67 3hlzA1 TRP 98 HE3 0.14 0.13 -0.34 -0.04 7.59 7.48 3hlzA1 TRP 98 HZ2 -0.10 -0.01 -0.10 -0.04 7.44 7.19 3hlzA1 TRP 98 HZ3 0.28 -0.02 -0.30 -0.04 7.13 7.05 3hlzA1 TRP 98 HH2 0.10 -0.01 -0.07 -0.04 7.19 7.17 3hlzA1 ILE 99 H 0.20 0.59 0.28 -0.55 8.25 8.78 3hlzA1 ILE 99 HA 0.16 0.28 1.14 -0.75 4.18 5.01 3hlzA1 ILE 99 HB 0.08 -0.03 0.23 -0.04 1.89 2.13 3hlzA1 ILE 99 HG12 0.07 -0.04 -0.14 -0.04 1.49 1.34 3hlzA1 ILE 99 HG13 0.03 -0.01 0.00 -0.04 1.21 1.19 3hlzA1 ILE 99 HG23 0.06 0.03 -0.14 -0.04 0.93 0.83 3hlzA1 ILE 99 HD13 0.08 0.01 0.04 -0.04 0.88 0.97 3hlzA1 THR 100 H 0.17 0.49 0.32 -0.55 8.28 8.70 3hlzA1 THR 100 HA 0.20 0.23 0.82 -0.75 4.39 4.88 3hlzA1 THR 100 HB 0.19 -0.03 -0.27 -0.04 4.32 4.18 3hlzA1 THR 100 HG23 -0.29 -0.00 -0.18 -0.04 1.22 0.70 3hlzA1 GLY 101 H 0.50 0.32 0.24 -0.55 8.43 8.95 3hlzA1 GLY 101 HA2 0.39 0.04 0.55 -0.51 4.01 4.47 3hlzA1 GLY 101 HA3 0.21 0.06 0.48 -0.51 4.01 4.25 3hlzA1 THR 102 H 0.29 0.67 0.31 -0.55 8.28 9.00 3hlzA1 THR 102 HA 0.17 0.04 0.55 -0.75 4.39 4.41 3hlzA1 THR 102 HB 0.25 0.13 -0.08 -0.04 4.32 4.57 3hlzA1 THR 102 HG23 0.33 -0.00 -0.06 -0.04 1.22 1.44 3hlzA1 GLY 103 H 0.08 0.14 0.18 -0.55 8.43 8.29 3hlzA1 GLY 103 HA2 0.05 0.13 0.47 -0.51 4.01 4.15 3hlzA1 GLY 103 HA3 0.06 0.05 0.49 -0.51 4.01 4.09 3hlzA1 ASN 104 H 0.02 0.17 0.27 -0.55 8.53 8.44 3hlzA1 ASN 104 HA 0.08 0.06 0.46 -0.75 4.76 4.61 3hlzA1 ASN 104 HB2 -0.08 0.12 0.12 -0.04 2.88 3.01 3hlzA1 ASN 104 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 3hlzA1 ASN 104 HD21 -0.19 0.02 0.01 -0.04 7.03 6.82 3hlzA1 ASN 104 HD22 -0.15 0.06 0.05 -0.04 7.74 7.66 3hlzA1 ILE 105 H 0.06 0.56 -0.12 -0.55 8.25 8.21 3hlzA1 ILE 105 HA -0.06 0.30 1.13 -0.75 4.18 4.79 3hlzA1 ILE 105 HB -0.19 -0.02 -0.03 -0.04 1.89 1.60 3hlzA1 ILE 105 HG12 -0.78 -0.01 -0.19 -0.04 1.49 0.47 3hlzA1 ILE 105 HG13 -0.28 0.02 -0.01 -0.04 1.21 0.90 3hlzA1 ILE 105 HG23 0.11 0.02 0.07 -0.04 0.93 1.10 3hlzA1 ILE 105 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 3hlzA1 ALA 106 H 0.12 0.64 0.38 -0.55 8.40 8.99 3hlzA1 ALA 106 HA 0.03 0.20 1.07 -0.75 4.34 4.88 3hlzA1 ALA 106 HB3 0.10 0.01 -0.00 -0.04 1.41 1.47 3hlzA1 PHE 107 H 0.15 0.77 0.36 -0.55 8.34 9.07 3hlzA1 PHE 107 HA 0.07 0.30 1.13 -0.75 4.62 5.37 3hlzA1 PHE 107 HB2 -0.22 -0.08 -0.07 -0.04 3.15 2.74 3hlzA1 PHE 107 HB3 -0.21 0.02 -0.10 -0.04 3.06 2.73 3hlzA1 PHE 107 HD2 -0.41 -0.01 -0.25 -0.04 7.28 6.57 3hlzA1 PHE 107 HE2 -0.27 -0.02 -0.20 -0.04 7.38 6.85 3hlzA1 PHE 107 HZ 0.11 0.06 -0.18 -0.04 7.32 7.27 3hlzA1 GLU 108 H 0.25 0.59 0.35 -0.55 8.60 9.25 3hlzA1 GLU 108 HA 0.17 0.24 0.97 -0.75 4.29 4.92 3hlzA1 GLU 108 HB2 0.20 0.02 -0.01 -0.04 2.09 2.25 3hlzA1 GLU 108 HB3 0.28 -0.06 0.16 -0.04 1.99 2.33 3hlzA1 GLU 108 HG2 0.12 -0.04 -0.25 -0.04 2.34 2.13 3hlzA1 GLU 108 HG3 0.11 0.05 -0.02 -0.04 2.34 2.44 3hlzA1 CYS 109 H 0.20 0.75 0.37 -0.55 8.50 9.28 3hlzA1 CYS 109 HA -0.06 0.00 1.16 -0.75 4.58 4.93 3hlzA1 CYS 109 HB2 0.20 0.00 0.10 -0.04 2.97 3.22 3hlzA1 CYS 109 HB3 -0.16 0.00 0.09 -0.04 2.97 2.86 3hlzA1 SER 110 H -0.14 0.63 0.44 -0.55 8.46 8.84 3hlzA1 SER 110 HA 0.41 0.31 1.01 -0.75 4.49 5.47 3hlzA1 SER 110 HB2 0.14 0.03 0.14 -0.04 3.95 4.21 3hlzA1 SER 110 HB3 0.11 -0.02 -0.11 -0.04 3.93 3.87 3hlzA1 PHE 111 H 0.45 0.51 0.34 -0.55 8.34 9.09 3hlzA1 PHE 111 HA 0.22 0.41 0.97 -0.75 4.62 5.46 3hlzA1 PHE 111 HB2 0.61 -0.01 -0.17 -0.04 3.15 3.54 3hlzA1 PHE 111 HB3 0.51 -0.06 0.12 -0.04 3.06 3.58 3hlzA1 PHE 111 HD2 0.21 0.03 -0.16 -0.04 7.28 7.33 3hlzA1 PHE 111 HE2 -0.05 0.14 -0.13 -0.04 7.38 7.29 3hlzA1 PHE 111 HZ 0.13 0.07 -0.11 -0.04 7.32 7.37 3hlzA1 THR 112 H -0.03 0.50 0.34 -0.55 8.28 8.54 3hlzA1 THR 112 HA 0.12 0.29 1.05 -0.75 4.39 5.10 3hlzA1 THR 112 HB 0.10 -0.05 0.18 -0.04 4.32 4.50 3hlzA1 THR 112 HG23 0.23 0.00 -0.13 -0.04 1.22 1.28 3hlzA1 VAL 113 H 0.05 0.62 0.38 -0.55 8.24 8.74 3hlzA1 VAL 113 HA -0.55 0.11 0.84 -0.75 4.13 3.78 3hlzA1 VAL 113 HB -0.20 0.06 -0.05 -0.04 2.12 1.90 3hlzA1 VAL 113 HG13 -0.67 0.02 -0.25 -0.04 0.97 0.03 3hlzA1 VAL 113 HG23 0.15 0.04 -0.12 -0.04 0.95 0.98 3hlzA1 PRO 114 HA 0.02 0.16 0.65 -0.51 4.44 4.76 3hlzA1 PRO 114 HB2 -0.00 0.08 -0.04 -0.04 2.28 2.27 3hlzA1 PRO 114 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 3hlzA1 PRO 114 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 3hlzA1 PRO 114 HG3 0.29 0.04 0.04 -0.04 2.03 2.36 3hlzA1 PRO 114 HD2 -0.30 0.11 0.11 -0.04 3.68 3.56 3hlzA1 PRO 114 HD3 -0.77 0.08 0.09 -0.04 3.65 3.02 3hlzA1 LYS 115 H -0.10 0.57 0.26 -0.55 8.42 8.60 3hlzA1 LYS 115 HA -0.00 -0.02 0.28 -0.75 4.32 3.83 3hlzA1 LYS 115 HB2 -0.04 0.04 -0.21 -0.04 1.87 1.61 3hlzA1 LYS 115 HB3 -0.05 0.00 0.03 -0.04 1.79 1.73 3hlzA1 LYS 115 HG2 -0.04 0.00 -0.14 -0.04 1.46 1.24 3hlzA1 LYS 115 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 3hlzA1 LYS 115 HD2 -0.09 0.06 -0.09 -0.04 1.69 1.52 3hlzA1 LYS 115 HD3 -0.14 0.00 -0.06 -0.04 1.68 1.44 3hlzA1 LYS 115 HE2 -0.13 0.00 -0.04 -0.04 2.99 2.78 3hlzA1 LYS 115 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 3hlzA1 GLY 116 H 0.03 0.14 0.14 -0.55 8.43 8.19 3hlzA1 GLY 116 HA2 0.03 -0.01 0.33 -0.51 4.01 3.84 3hlzA1 GLY 116 HA3 0.01 0.14 0.59 -0.51 4.01 4.25 3hlzA1 GLY 117 H 0.02 0.57 -0.28 -0.55 8.43 8.20 3hlzA1 GLY 117 HA2 0.02 0.01 0.46 -0.51 4.01 3.99 3hlzA1 GLY 117 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 3hlzA1 SER 118 H 0.06 0.11 0.19 -0.55 8.46 8.28 3hlzA1 SER 118 HA 0.10 0.08 0.43 -0.75 4.49 4.35 3hlzA1 SER 118 HB2 0.06 0.11 0.16 -0.04 3.95 4.23 3hlzA1 SER 118 HB3 0.09 0.04 0.18 -0.04 3.93 4.20 3hlzA1 ALA 119 H 0.10 0.19 0.18 -0.55 8.40 8.32 3hlzA1 ALA 119 HA 0.42 0.21 0.77 -0.75 4.34 4.98 3hlzA1 ALA 119 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 3hlzA1 LYS 120 H 0.08 0.12 -0.17 -0.55 8.42 7.90 3hlzA1 LYS 120 HA -0.01 0.07 0.16 -0.75 4.32 3.78 3hlzA1 LYS 120 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3hlzA1 LYS 120 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 3hlzA1 LYS 120 HG2 0.04 -0.09 0.07 -0.04 1.46 1.43 3hlzA1 LYS 120 HG3 0.02 0.08 0.03 -0.04 1.46 1.54 3hlzA1 LYS 120 HD2 -0.00 0.07 0.00 -0.04 1.69 1.71 3hlzA1 LYS 120 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 3hlzA1 LYS 120 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 3hlzA1 LYS 120 HE3 0.02 0.05 -0.01 -0.04 2.99 3.02 3hlzA1 GLU 121 H 0.01 0.16 -0.19 -0.55 8.60 8.03 3hlzA1 GLU 121 HA -0.18 0.10 0.34 -0.75 4.29 3.80 3hlzA1 GLU 121 HB2 0.07 0.02 -0.04 -0.04 2.09 2.10 3hlzA1 GLU 121 HB3 -0.18 0.05 -0.08 -0.04 1.99 1.74 3hlzA1 GLU 121 HG2 -0.08 0.03 0.01 -0.04 2.34 2.25 3hlzA1 GLU 121 HG3 0.06 -0.07 0.02 -0.04 2.34 2.31 3hlzA1 ALA 122 H -0.47 0.18 -0.29 -0.55 8.40 7.28 3hlzA1 ALA 122 HA -0.40 0.10 0.52 -0.75 4.34 3.79 3hlzA1 ALA 122 HB3 -0.51 0.04 0.01 -0.04 1.41 0.91 3hlzA1 GLU 123 H -0.24 0.37 -0.15 -0.55 8.60 8.03 3hlzA1 GLU 123 HA -0.53 0.00 0.35 -0.75 4.29 3.36 3hlzA1 GLU 123 HB2 -0.12 0.00 0.09 -0.04 2.09 2.02 3hlzA1 GLU 123 HB3 -0.13 0.00 -0.03 -0.04 1.99 1.78 3hlzA1 GLU 123 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.22 3hlzA1 GLU 123 HG3 0.04 0.00 -0.04 -0.04 2.34 2.29 3hlzA1 GLU 124 H -0.22 0.51 -0.20 -0.55 8.60 8.14 3hlzA1 GLU 124 HA -0.15 0.02 0.44 -0.75 4.29 3.84 3hlzA1 GLU 124 HB2 -0.22 0.04 0.14 -0.04 2.09 2.01 3hlzA1 GLU 124 HB3 -0.18 0.04 0.00 -0.04 1.99 1.81 3hlzA1 GLU 124 HG2 -0.11 -0.00 -0.01 -0.04 2.34 2.18 3hlzA1 GLU 124 HG3 -0.12 0.03 0.02 -0.04 2.34 2.23 3hlzA1 VAL 125 H -0.37 0.40 -0.16 -0.55 8.24 7.56 3hlzA1 VAL 125 HA -0.29 0.32 0.56 -0.75 4.13 3.96 3hlzA1 VAL 125 HB -0.65 0.01 0.16 -0.04 2.12 1.60 3hlzA1 VAL 125 HG13 -0.54 0.01 -0.21 -0.04 0.97 0.20 3hlzA1 VAL 125 HG23 -0.63 0.07 0.11 -0.04 0.95 0.46 3hlzA1 ILE 126 H -0.33 0.46 -0.13 -0.55 8.25 7.70 3hlzA1 ILE 126 HA -0.25 0.02 0.34 -0.75 4.18 3.53 3hlzA1 ILE 126 HB -0.42 0.03 0.09 -0.04 1.89 1.55 3hlzA1 ILE 126 HG12 -0.31 -0.05 -0.05 -0.04 1.49 1.04 3hlzA1 ILE 126 HG13 -0.26 0.09 0.01 -0.04 1.21 1.00 3hlzA1 ILE 126 HG23 -0.29 -0.01 -0.13 -0.04 0.93 0.46 3hlzA1 ILE 126 HD13 -1.18 -0.04 -0.16 -0.04 0.88 -0.54 3hlzA1 ALA 127 H -0.14 0.45 -0.29 -0.55 8.40 7.87 3hlzA1 ALA 127 HA 0.08 -0.04 0.26 -0.75 4.34 3.88 3hlzA1 ALA 127 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3hlzA1 THR 128 H -0.08 0.39 -0.42 -0.55 8.28 7.62 3hlzA1 THR 128 HA 0.00 0.03 0.71 -0.75 4.39 4.39 3hlzA1 THR 128 HB -0.04 -0.11 0.11 -0.04 4.32 4.25 3hlzA1 THR 128 HG23 -0.10 0.04 0.05 -0.04 1.22 1.16 3hlzA1 LEU 129 H 0.05 0.34 -0.28 -0.55 8.37 7.93 3hlzA1 LEU 129 HA 0.03 0.23 0.42 -0.75 4.35 4.27 3hlzA1 LEU 129 HB2 -0.29 -0.04 0.09 -0.04 1.64 1.35 3hlzA1 LEU 129 HB3 -0.28 0.08 0.14 -0.04 1.64 1.54 3hlzA1 LEU 129 HG -0.55 -0.04 -0.34 -0.04 1.64 0.66 3hlzA1 LEU 129 HD13 -0.46 0.03 -0.08 -0.04 0.93 0.37 3hlzA1 LEU 129 HD23 -1.80 -0.04 -0.13 -0.04 0.89 -1.12 3hlzA1 GLU 130 H 0.18 0.53 0.30 -0.55 8.60 9.06 3hlzA1 GLU 130 HA 0.41 0.13 0.81 -0.75 4.29 4.89 3hlzA1 GLU 130 HB2 0.15 -0.08 0.05 -0.04 2.09 2.16 3hlzA1 GLU 130 HB3 0.17 -0.02 -0.09 -0.04 1.99 2.01 3hlzA1 GLU 130 HG2 0.12 0.01 -0.09 -0.04 2.34 2.34 3hlzA1 GLU 130 HG3 0.13 0.29 -0.33 -0.04 2.34 2.38 3hlzA1 ALA 131 H 0.43 0.18 0.08 -0.55 8.40 8.54 3hlzA1 ALA 131 HA 0.44 0.25 0.95 -0.75 4.34 5.22 3hlzA1 ALA 131 HB3 0.52 -0.02 0.05 -0.04 1.41 1.92 3hlzA1 ARG 132 H 0.17 0.45 0.06 -0.55 8.46 8.58 3hlzA1 ARG 132 HA 0.13 0.00 0.45 -0.75 4.34 4.16 3hlzA1 ARG 132 HB2 -0.05 0.17 0.07 -0.04 1.90 2.04 3hlzA1 ARG 132 HB3 -0.32 0.01 -0.05 -0.04 1.80 1.40 3hlzA1 ARG 132 HG2 -0.50 -0.05 -0.14 -0.04 1.67 0.93 3hlzA1 ARG 132 HG3 -0.12 -0.06 -0.24 -0.04 1.67 1.21 3hlzA1 ARG 132 HD2 -0.31 0.17 -0.05 -0.04 3.22 2.99 3hlzA1 ARG 132 HD3 -1.11 -0.03 -0.07 -0.04 3.22 1.97 3hlzA1 LYS 133 H 0.29 0.12 0.14 -0.55 8.42 8.42 3hlzA1 LYS 133 HA 0.10 0.06 0.71 -0.75 4.32 4.44 3hlzA1 GLU 134 H 0.05 0.12 0.13 -0.55 8.60 8.35 3hlzA1 GLU 134 HA 0.10 0.13 0.59 -0.75 4.29 4.37 3hlzA1 GLU 134 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 3hlzA1 GLU 134 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 3hlzA1 GLU 134 HG2 0.07 0.06 0.01 -0.04 2.34 2.43 3hlzA1 GLU 134 HG3 0.01 0.05 0.00 -0.04 2.34 2.37 3hlzA1 GLY 135 H 0.08 0.18 0.10 -0.55 8.43 8.24 3hlzA1 GLY 135 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 3hlzA1 GLY 135 HA3 0.03 0.15 0.72 -0.51 4.01 4.41 3hlzA1 GLU 136 H 0.11 0.48 -0.29 -0.55 8.60 8.34 3hlzA1 GLU 136 HA -0.06 0.09 0.77 -0.75 4.29 4.34 3hlzA1 LYS 137 H -0.09 0.16 0.05 -0.55 8.42 7.99 3hlzA1 LYS 137 HA 0.12 0.11 0.77 -0.75 4.32 4.56 3hlzA1 LYS 137 HB2 -0.03 0.00 0.05 -0.04 1.87 1.86 3hlzA1 LYS 137 HB3 0.02 0.02 -0.04 -0.04 1.79 1.74 3hlzA1 TYR 138 H 0.24 0.17 0.10 -0.55 8.29 8.25 3hlzA1 TYR 138 HA 0.01 0.19 0.78 -0.75 4.56 4.79 3hlzA1 TYR 138 HB2 0.02 -0.05 0.04 -0.04 3.06 3.03 3hlzA1 TYR 138 HB3 0.01 0.10 -0.04 -0.04 2.98 3.01 3hlzA1 TYR 138 HD2 0.03 0.00 -0.12 -0.04 7.15 7.02 3hlzA1 TYR 138 HE2 0.04 0.11 -0.06 -0.04 6.85 6.90 3hlzA1 PRO 139 HA 0.04 -0.04 0.35 -0.51 4.44 4.28 3hlzA1 PRO 139 HB2 0.03 0.14 -0.01 -0.04 2.28 2.40 3hlzA1 PRO 139 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3hlzA1 PRO 139 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 3hlzA1 PRO 139 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 3hlzA1 PRO 139 HD2 0.07 0.12 0.14 -0.04 3.68 3.96 3hlzA1 PRO 139 HD3 -0.02 0.16 0.22 -0.04 3.65 3.96 3hlzA1 ALA 140 H 0.03 -0.00 0.19 -0.55 8.40 8.07 3hlzA1 ALA 140 HA 0.03 0.25 0.64 -0.75 4.34 4.50 3hlzA1 ALA 140 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 3hlzA1 GLU 141 H 0.01 0.53 0.36 -0.55 8.60 8.96 3hlzA1 GLU 141 HA 0.01 0.06 0.45 -0.75 4.29 4.05 3hlzA1 GLU 141 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 3hlzA1 GLU 141 HB3 0.01 0.15 -0.09 -0.04 1.99 2.03 3hlzA1 GLU 141 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 3hlzA1 GLU 141 HG3 -0.02 -0.08 -0.21 -0.04 2.34 1.99 3hlzA1 LEU 142 H 0.00 0.19 0.13 -0.55 8.37 8.15 3hlzA1 LEU 142 HA 0.01 0.26 0.91 -0.75 4.35 4.77 3hlzA1 LEU 142 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 3hlzA1 LEU 142 HB3 0.02 0.04 -0.11 -0.04 1.64 1.55 3hlzA1 LEU 142 HG 0.01 -0.06 -0.14 -0.04 1.64 1.42 3hlzA1 LEU 142 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 3hlzA1 LEU 142 HD23 0.03 -0.00 -0.23 -0.04 0.89 0.64 3hlzA1 ILE 143 H 0.00 0.65 0.33 -0.55 8.25 8.68 3hlzA1 ILE 143 HA -0.01 0.18 0.85 -0.75 4.18 4.44 3hlzA1 ILE 143 HB -0.01 0.26 0.13 -0.04 1.89 2.22 3hlzA1 ILE 143 HG12 -0.05 0.06 -0.01 -0.04 1.49 1.45 3hlzA1 ILE 143 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.01 3hlzA1 ILE 143 HG23 -0.05 -0.03 -0.27 -0.04 0.93 0.54 3hlzA1 ILE 143 HD13 -0.17 -0.01 -0.01 -0.04 0.88 0.65 3hlzA1 PRO 144 HA 0.05 0.07 0.62 -0.51 4.44 4.66 3hlzA1 PRO 144 HB2 0.10 0.02 0.03 -0.04 2.28 2.39 3hlzA1 PRO 144 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 3hlzA1 PRO 144 HG2 -0.05 -0.03 0.14 -0.04 2.03 2.04 3hlzA1 PRO 144 HG3 -0.02 0.07 0.13 -0.04 2.03 2.18 3hlzA1 PRO 144 HD2 0.00 0.38 0.32 -0.04 3.68 4.35 3hlzA1 PRO 144 HD3 -0.02 0.13 0.25 -0.04 3.65 3.97 3hlzA1 VAL 145 H 0.07 0.22 0.19 -0.55 8.24 8.17 3hlzA1 VAL 145 HA 0.03 -0.09 0.26 -0.75 4.13 3.58 3hlzA1 VAL 145 HB 0.11 0.08 -0.25 -0.04 2.12 2.02 3hlzA1 VAL 145 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 3hlzA1 VAL 145 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 3hlzA1 ARG 146 H -0.01 0.06 0.17 -0.55 8.46 8.13 3hlzA1 ARG 146 HA 0.11 0.23 0.64 -0.75 4.34 4.57 3hlzA1 ARG 146 HB2 -0.03 -0.16 0.06 -0.04 1.90 1.73 3hlzA1 ARG 146 HB3 0.09 -0.09 0.11 -0.04 1.80 1.87 3hlzA1 ARG 146 HG2 0.02 0.09 0.04 -0.04 1.67 1.78 3hlzA1 ARG 146 HG3 -0.07 0.05 0.08 -0.04 1.67 1.70 3hlzA1 ARG 146 HD2 -0.47 -0.03 0.03 -0.04 3.22 2.71 3hlzA1 ARG 146 HD3 -0.46 0.18 0.07 -0.04 3.22 2.97 3hlzA1 LEU 147 H -0.00 0.23 0.15 -0.55 8.37 8.20 3hlzA1 LEU 147 HA -0.30 0.11 0.36 -0.75 4.35 3.77 3hlzA1 LEU 147 HB2 -0.22 0.12 0.05 -0.04 1.64 1.54 3hlzA1 LEU 147 HB3 -0.12 -0.01 0.09 -0.04 1.64 1.55 3hlzA1 LEU 147 HG -0.79 -0.04 -0.15 -0.04 1.64 0.62 3hlzA1 LEU 147 HD13 -0.51 0.02 0.03 -0.04 0.93 0.43 3hlzA1 LEU 147 HD23 -0.11 0.01 -0.23 -0.04 0.89 0.53 3hlzA1 SER 148 H -0.03 0.11 -0.21 -0.55 8.46 7.78 3hlzA1 SER 148 HA 0.02 0.08 0.39 -0.75 4.49 4.23 3hlzA1 SER 148 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 3hlzA1 SER 148 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 3hlzA1 GLU 149 H -0.08 0.15 -0.26 -0.55 8.60 7.87 3hlzA1 GLU 149 HA -0.08 0.08 0.69 -0.75 4.29 4.23 3hlzA1 GLU 149 HB2 -0.07 0.02 0.07 -0.04 2.09 2.06 3hlzA1 GLU 149 HB3 -0.11 0.03 0.04 -0.04 1.99 1.91 3hlzA1 GLU 149 HG2 -0.03 0.05 -0.29 -0.04 2.34 2.03 3hlzA1 GLU 149 HG3 -0.05 0.04 -0.04 -0.04 2.34 2.25 3hlzA1 ILE 150 H -0.20 0.50 -0.14 -0.55 8.25 7.87 3hlzA1 ILE 150 HA -0.28 0.04 0.43 -0.75 4.18 3.62 3hlzA1 ILE 150 HB -0.33 0.08 0.16 -0.04 1.89 1.76 3hlzA1 ILE 150 HG12 -0.18 -0.01 -0.04 -0.04 1.49 1.23 3hlzA1 ILE 150 HG13 -0.16 0.08 -0.18 -0.04 1.21 0.90 3hlzA1 ILE 150 HG23 -0.16 -0.00 -0.09 -0.04 0.93 0.64 3hlzA1 ILE 150 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.58 3hlzA1 TYR 151 H -0.23 0.55 -0.15 -0.55 8.29 7.91 3hlzA1 TYR 151 HA -0.07 0.02 0.41 -0.75 4.56 4.17 3hlzA1 TYR 151 HB2 -0.05 0.17 0.14 -0.04 3.06 3.28 3hlzA1 TYR 151 HB3 -0.05 -0.05 0.00 -0.04 2.98 2.85 3hlzA1 TYR 151 HD2 -0.04 -0.01 -0.00 -0.04 7.15 7.06 3hlzA1 TYR 151 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 3hlzA1 GLN 152 H -0.00 0.34 -0.21 -0.55 8.47 8.05 3hlzA1 GLN 152 HA -0.02 -0.00 0.50 -0.75 4.36 4.09 3hlzA1 GLN 152 HB2 -0.08 0.11 0.23 -0.04 2.15 2.36 3hlzA1 GLN 152 HB3 -0.06 -0.04 0.08 -0.04 2.02 1.97 3hlzA1 GLN 152 HG2 -0.03 -0.06 0.08 -0.04 2.40 2.36 3hlzA1 GLN 152 HG3 0.00 0.14 0.16 -0.04 2.39 2.66 3hlzA1 GLN 152 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3hlzA1 GLN 152 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 3hlzA1 ILE 153 H -0.21 0.65 -0.12 -0.55 8.25 8.02 3hlzA1 ILE 153 HA -0.23 -0.01 0.45 -0.75 4.18 3.63 3hlzA1 ILE 153 HB -0.44 0.14 0.23 -0.04 1.89 1.78 3hlzA1 ILE 153 HG12 -1.56 -0.03 0.05 -0.04 1.49 -0.10 3hlzA1 ILE 153 HG13 -0.57 0.07 0.11 -0.04 1.21 0.77 3hlzA1 ILE 153 HG23 -0.60 -0.01 -0.08 -0.04 0.93 0.20 3hlzA1 ILE 153 HD13 -1.26 -0.02 -0.07 -0.04 0.88 -0.51 3hlzA1 ASN 154 H -0.08 0.57 -0.07 -0.55 8.53 8.41 3hlzA1 ASN 154 HA 0.02 0.01 0.42 -0.75 4.76 4.46 3hlzA1 ASN 154 HB2 0.03 0.12 0.19 -0.04 2.88 3.17 3hlzA1 ASN 154 HB3 0.04 -0.04 0.02 -0.04 2.79 2.76 3hlzA1 ASN 154 HD21 -0.08 -0.03 0.01 -0.04 7.03 6.89 3hlzA1 ASN 154 HD22 -0.07 0.30 0.05 -0.04 7.74 7.98 3hlzA1 GLU 155 H 0.02 0.65 -0.09 -0.55 8.60 8.63 3hlzA1 GLU 155 HA 0.05 0.00 0.42 -0.75 4.29 4.01 3hlzA1 GLU 155 HB2 -0.00 0.08 0.18 -0.04 2.09 2.30 3hlzA1 GLU 155 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 3hlzA1 GLU 155 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3hlzA1 GLU 155 HG3 0.01 0.07 0.09 -0.04 2.34 2.46 3hlzA1 GLY 156 H 0.03 0.65 -0.11 -0.55 8.43 8.46 3hlzA1 GLY 156 HA2 0.06 -0.04 0.46 -0.51 4.01 3.98 3hlzA1 GLY 156 HA3 0.06 0.08 0.39 -0.51 4.01 4.03 3hlzA1 TYR 157 H 0.20 0.61 -0.09 -0.55 8.29 8.47 3hlzA1 TYR 157 HA 0.05 -0.04 0.40 -0.75 4.56 4.22 3hlzA1 TYR 157 HB2 0.08 0.09 0.11 -0.04 3.06 3.30 3hlzA1 TYR 157 HB3 0.04 0.11 0.17 -0.04 2.98 3.26 3hlzA1 TYR 157 HD2 0.12 0.03 -0.08 -0.04 7.15 7.17 3hlzA1 TYR 157 HE2 0.22 0.00 -0.07 -0.04 6.85 6.96 3hlzA1 GLU 158 H 0.19 0.74 -0.08 -0.55 8.60 8.91 3hlzA1 GLU 158 HA 0.05 -0.03 0.39 -0.75 4.29 3.94 3hlzA1 GLU 158 HB2 0.09 0.10 0.17 -0.04 2.09 2.41 3hlzA1 GLU 158 HB3 0.05 -0.07 0.02 -0.04 1.99 1.95 3hlzA1 GLU 158 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 3hlzA1 GLU 158 HG3 0.17 0.09 0.10 -0.04 2.34 2.65 3hlzA1 TRP 159 H 0.21 0.58 -0.20 -0.55 7.97 8.01 3hlzA1 TRP 159 HA -0.10 0.00 0.48 -0.75 4.62 4.26 3hlzA1 TRP 159 HB2 -0.07 0.05 0.14 -0.04 3.23 3.30 3hlzA1 TRP 159 HB3 -0.10 0.11 0.18 -0.04 3.23 3.39 3hlzA1 TRP 159 HD1 -0.08 0.02 0.02 -0.04 7.22 7.14 3hlzA1 TRP 159 HE1 -0.09 0.02 -0.01 -0.04 10.20 10.08 3hlzA1 TRP 159 HE3 -0.15 0.08 -0.16 -0.04 7.59 7.33 3hlzA1 TRP 159 HZ2 -0.15 0.03 -0.02 -0.04 7.44 7.26 3hlzA1 TRP 159 HZ3 -0.23 0.01 -0.06 -0.04 7.13 6.82 3hlzA1 TRP 159 HH2 -0.28 -0.04 -0.08 -0.04 7.19 6.75 3hlzA1 VAL 160 H 0.06 0.58 -0.08 -0.55 8.24 8.25 3hlzA1 VAL 160 HA -0.51 -0.01 0.47 -0.75 4.13 3.32 3hlzA1 VAL 160 HB -0.37 0.13 0.16 -0.04 2.12 2.00 3hlzA1 VAL 160 HG13 -0.46 -0.03 -0.08 -0.04 0.97 0.36 3hlzA1 VAL 160 HG23 0.18 0.03 -0.09 -0.04 0.95 1.03 3hlzA1 VAL 161 H -0.46 0.65 -0.10 -0.55 8.24 7.79 3hlzA1 VAL 161 HA -0.62 -0.05 0.29 -0.75 4.13 2.99 3hlzA1 VAL 161 HB -0.19 0.13 0.17 -0.04 2.12 2.19 3hlzA1 VAL 161 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 3hlzA1 VAL 161 HG23 -0.53 0.04 -0.02 -0.04 0.95 0.40 3hlzA1 SER 162 H -0.28 0.62 -0.15 -0.55 8.46 8.11 3hlzA1 SER 162 HA -0.17 0.00 0.38 -0.75 4.49 3.95 3hlzA1 SER 162 HB2 -0.31 0.12 0.18 -0.04 3.95 3.90 3hlzA1 SER 162 HB3 -0.21 -0.05 0.02 -0.04 3.93 3.65 3hlzA1 THR 163 H -0.63 0.57 -0.17 -0.55 8.28 7.50 3hlzA1 THR 163 HA -0.45 0.02 0.50 -0.75 4.39 3.70 3hlzA1 THR 163 HB -0.84 0.05 0.16 -0.04 4.32 3.65 3hlzA1 THR 163 HG23 -0.49 -0.03 -0.06 -0.04 1.22 0.60 3hlzA1 VAL 164 H -0.36 0.65 -0.11 -0.55 8.24 7.87 3hlzA1 VAL 164 HA -0.14 -0.03 0.42 -0.75 4.13 3.62 3hlzA1 VAL 164 HB -0.19 0.14 0.08 -0.04 2.12 2.10 3hlzA1 VAL 164 HG13 0.06 0.03 -0.19 -0.04 0.97 0.84 3hlzA1 VAL 164 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.69 3hlzA1 LYS 165 H -0.16 0.54 -0.11 -0.55 8.42 8.13 3hlzA1 LYS 165 HA -0.05 0.05 0.55 -0.75 4.32 4.12 3hlzA1 LYS 165 HB2 -0.06 0.00 0.13 -0.04 1.87 1.89 3hlzA1 LYS 165 HB3 -0.11 0.08 0.20 -0.04 1.79 1.93 3hlzA1 GLN 166 H -0.15 0.62 -0.02 -0.55 8.47 8.38 3hlzA1 GLN 166 HA -0.08 0.02 0.48 -0.75 4.36 4.03 3hlzA1 GLN 166 HB2 -0.17 0.05 0.21 -0.04 2.15 2.20 3hlzA1 GLN 166 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 3hlzA1 GLN 166 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.28 3hlzA1 GLN 166 HG3 -0.11 -0.00 0.11 -0.04 2.39 2.34 3hlzA1 GLN 166 HE21 -0.11 -0.06 -0.03 -0.04 6.97 6.73 3hlzA1 GLN 166 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.54 3hlzA1 GLU 167 H -0.13 0.59 -0.07 -0.55 8.60 8.44 3hlzA1 GLU 167 HA -0.06 0.11 0.49 -0.75 4.29 4.07 3hlzA1 GLU 167 HB2 -0.11 0.01 0.11 -0.04 2.09 2.07 3hlzA1 GLU 167 HB3 -0.07 -0.04 -0.00 -0.04 1.99 1.84 3hlzA1 GLU 167 HG2 -0.17 0.10 0.10 -0.04 2.34 2.34 3hlzA1 GLU 167 HG3 -0.11 -0.10 0.02 -0.04 2.34 2.11 3hlzA1 LEU 168 H -0.07 0.42 -0.01 -0.55 8.37 8.17 3hlzA1 LEU 168 HA -0.03 0.21 0.89 -0.75 4.35 4.67 3hlzA1 LEU 168 HB2 -0.03 0.06 0.07 -0.04 1.64 1.71 3hlzA1 LEU 168 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3hlzA1 LEU 168 HG -0.05 -0.01 -0.00 -0.04 1.64 1.53 3hlzA1 LEU 168 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.90 3hlzA1 LEU 168 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.62 3hlzA1 LYS 169 H -0.04 0.37 -0.08 -0.55 8.42 8.11 3hlzA1 LYS 169 HA -0.03 0.15 0.39 -0.75 4.32 4.08 3hlzA1 LYS 169 HB2 -0.02 0.09 0.28 -0.04 1.87 2.18 3hlzA1 LYS 169 HB3 -0.02 -0.09 0.19 -0.04 1.79 1.83 3hlzA1 LYS 169 HG2 -0.02 -0.01 -0.54 -0.04 1.46 0.85 3hlzA1 LYS 169 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 3hlzA1 LYS 169 HD2 -0.03 -0.11 0.01 -0.04 1.69 1.53 3hlzA1 LYS 169 HD3 -0.04 0.28 0.07 -0.04 1.68 1.95 3hlzA1 LYS 169 HE2 -0.03 0.21 -0.09 -0.04 2.99 3.04 3hlzA1 LYS 169 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 3hlzA1 LYS 170 H -0.02 0.28 -0.11 -0.55 8.42 8.02 3hlzA1 LYS 170 HA -0.00 0.15 0.84 -0.75 4.32 4.56 3hlzA1 LYS 170 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 3hlzA1 LYS 170 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 3hlzA1 LYS 170 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.38 3hlzA1 LYS 170 HG3 -0.01 0.25 -0.43 -0.04 1.46 1.23 3hlzA1 LYS 170 HD2 0.00 -0.08 -0.03 -0.04 1.69 1.55 3hlzA1 LYS 170 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.55 3hlzA1 LYS 170 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 3hlzA1 LYS 170 HE3 -0.01 0.14 -0.01 -0.04 2.99 3.08 3hlzA1 ASP 171 H 0.01 0.09 0.08 -0.55 8.40 8.04 3hlzA1 ASP 171 HA 0.05 0.00 0.68 -0.75 4.63 4.60 3hlzA1 ASP 171 HB2 0.02 0.00 0.00 -0.04 2.71 2.69 3hlzA1 ASP 171 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 3hlzA1 PHE 172 H 0.13 0.31 0.06 -0.55 8.34 8.29 3hlzA1 PHE 172 HA -0.02 0.02 0.75 -0.75 4.62 4.61 3hlzA1 PHE 172 HB2 -0.08 0.11 -0.35 -0.04 3.15 2.79 3hlzA1 PHE 172 HB3 -0.07 0.06 0.06 -0.04 3.06 3.06 3hlzA1 PHE 172 HD2 -0.11 0.09 -0.15 -0.04 7.28 7.07 3hlzA1 PHE 172 HE2 -0.13 0.06 -0.05 -0.04 7.38 7.21 3hlzA1 PHE 172 HZ -0.06 0.03 -0.11 -0.04 7.32 7.14 3hlzA1 GLN 173 H -0.31 0.06 0.12 -0.55 8.47 7.79 3hlzA1 GLN 173 HA 0.07 0.28 0.82 -0.75 4.36 4.77 3hlzA1 GLN 173 HB2 -0.12 -0.15 0.03 -0.04 2.15 1.87 3hlzA1 GLN 173 HB3 -0.02 0.10 -0.02 -0.04 2.02 2.04 3hlzA1 GLN 173 HG2 0.01 0.09 -0.02 -0.04 2.40 2.44 3hlzA1 GLN 173 HG3 -0.03 -0.08 -0.12 -0.04 2.39 2.12 3hlzA1 GLN 173 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.92 3hlzA1 GLN 173 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 3hlzA1 GLY 174 H -0.58 -0.04 0.00 -0.55 8.43 7.26 3hlzA1 GLY 174 HA2 0.13 0.02 0.24 -0.51 4.01 3.89 3hlzA1 GLY 174 HA3 0.27 0.24 0.63 -0.51 4.01 4.64 3hlzA1 VAL 175 H -0.26 -0.10 0.03 -0.55 8.24 7.36 3hlzA1 VAL 175 HA -0.03 0.42 0.86 -0.75 4.13 4.63 3hlzA1 VAL 175 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 3hlzA1 VAL 175 HG13 -0.03 0.07 -0.24 -0.04 0.97 0.74 3hlzA1 VAL 175 HG23 -0.12 -0.09 -0.08 -0.04 0.95 0.62 3hlzA1 GLU 176 H -0.06 0.29 0.12 -0.55 8.60 8.41 3hlzA1 GLU 176 HA -0.29 0.00 0.31 -0.75 4.29 3.56 3hlzA1 GLU 176 HB2 -0.05 0.00 0.15 -0.04 2.09 2.14 3hlzA1 GLU 176 HB3 -0.11 0.00 -0.01 -0.04 1.99 1.83 3hlzA1 GLU 176 HG2 -0.32 -0.01 0.02 -0.04 2.34 1.99 3hlzA1 GLU 176 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 3hlzA1 GLU 177 H -0.10 0.15 -0.25 -0.55 8.60 7.85 3hlzA1 GLU 177 HA -0.08 0.12 0.33 -0.75 4.29 3.91 3hlzA1 GLU 177 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.97 3hlzA1 GLU 177 HB3 -0.06 0.07 0.08 -0.04 1.99 2.03 3hlzA1 GLU 177 HG2 -0.04 0.09 0.02 -0.04 2.34 2.36 3hlzA1 GLU 177 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 3hlzA1 ASP 178 H -0.20 0.44 -0.46 -0.55 8.40 7.62 3hlzA1 ASP 178 HA -0.17 0.13 0.61 -0.75 4.63 4.45 3hlzA1 ASP 178 HB2 -0.54 0.25 0.09 -0.04 2.71 2.46 3hlzA1 ASP 178 HB3 -0.98 0.02 0.10 -0.04 2.70 1.80 3hlzA1 LEU 179 H -0.14 0.59 -0.21 -0.55 8.37 8.06 3hlzA1 LEU 179 HA -0.00 0.06 0.39 -0.75 4.35 4.04 3hlzA1 LEU 179 HB2 -0.14 0.09 0.12 -0.04 1.64 1.67 3hlzA1 LEU 179 HB3 -0.08 -0.09 -0.04 -0.04 1.64 1.40 3hlzA1 LEU 179 HG -0.31 -0.00 0.07 -0.04 1.64 1.36 3hlzA1 LEU 179 HD13 -0.84 0.02 0.04 -0.04 0.93 0.11 3hlzA1 LEU 179 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 3hlzA1 GLU 180 H -0.04 0.29 -0.21 -0.55 8.60 8.09 3hlzA1 GLU 180 HA 0.01 0.02 0.39 -0.75 4.29 3.95 3hlzA1 GLU 180 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 3hlzA1 GLU 180 HB3 -0.02 0.13 0.06 -0.04 1.99 2.12 3hlzA1 GLU 180 HG2 0.00 0.01 -0.17 -0.04 2.34 2.14 3hlzA1 GLU 180 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 3hlzA1 LYS 181 H 0.01 0.21 -0.39 -0.55 8.42 7.70 3hlzA1 LYS 181 HA 0.03 0.00 0.49 -0.75 4.32 4.08 3hlzA1 LYS 181 HB2 0.17 0.00 0.13 -0.04 1.87 2.13 3hlzA1 LYS 181 HB3 0.09 0.00 0.04 -0.04 1.79 1.88 3hlzA1 LYS 181 HG2 0.02 0.00 0.02 -0.04 1.46 1.45 3hlzA1 LYS 181 HG3 -0.01 0.00 0.08 -0.04 1.46 1.49 3hlzA1 LYS 181 HD2 0.03 0.00 0.08 -0.04 1.69 1.76 3hlzA1 LYS 181 HD3 0.07 0.07 -0.00 -0.04 1.68 1.78 3hlzA1 LYS 181 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3hlzA1 LYS 181 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hlzA1 ILE 182 H 0.11 0.42 -0.11 -0.55 8.25 8.11 3hlzA1 ILE 182 HA 0.03 0.05 0.48 -0.75 4.18 3.98 3hlzA1 ILE 182 HB 0.10 0.10 0.16 -0.04 1.89 2.21 3hlzA1 ILE 182 HG12 0.10 -0.01 -0.00 -0.04 1.49 1.54 3hlzA1 ILE 182 HG13 0.25 0.14 0.07 -0.04 1.21 1.63 3hlzA1 ILE 182 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.92 3hlzA1 ILE 182 HD13 0.21 0.00 -0.07 -0.04 0.88 0.98 3hlzA1 GLN 183 H 0.06 0.50 -0.05 -0.55 8.47 8.43 3hlzA1 GLN 183 HA 0.09 0.02 0.50 -0.75 4.36 4.22 3hlzA1 GLN 183 HB2 0.05 -0.09 0.15 -0.04 2.15 2.22 3hlzA1 GLN 183 HB3 0.04 0.16 0.16 -0.04 2.02 2.33 3hlzA1 GLN 183 HG2 0.04 -0.00 0.04 -0.04 2.40 2.44 3hlzA1 GLN 183 HG3 0.05 0.05 -0.03 -0.04 2.39 2.43 3hlzA1 GLN 183 HE21 0.10 0.42 0.22 -0.04 6.97 7.67 3hlzA1 GLN 183 HE22 0.09 -0.03 0.12 -0.04 7.69 7.83 3hlzA1 GLN 184 H 0.03 0.52 -0.18 -0.55 8.47 8.29 3hlzA1 GLN 184 HA 0.02 0.04 0.42 -0.75 4.36 4.10 3hlzA1 GLN 184 HB2 0.01 0.05 0.21 -0.04 2.15 2.38 3hlzA1 GLN 184 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 3hlzA1 GLN 184 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 3hlzA1 GLN 184 HG3 0.02 0.06 0.08 -0.04 2.39 2.51 3hlzA1 GLN 184 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 3hlzA1 GLN 184 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3hlzA1 VAL 185 H 0.00 0.44 -0.16 -0.55 8.24 7.97 3hlzA1 VAL 185 HA -0.03 0.10 0.38 -0.75 4.13 3.82 3hlzA1 VAL 185 HB -0.12 0.00 0.01 -0.04 2.12 1.97 3hlzA1 VAL 185 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.77 3hlzA1 VAL 185 HG23 -0.08 0.01 0.06 -0.04 0.95 0.90 3hlzA1 ILE 186 H 0.04 0.52 -0.11 -0.55 8.25 8.16 3hlzA1 ILE 186 HA 0.07 -0.04 0.48 -0.75 4.18 3.94 3hlzA1 ILE 186 HB 0.14 0.10 0.23 -0.04 1.89 2.32 3hlzA1 ILE 186 HG12 0.21 -0.04 0.02 -0.04 1.49 1.64 3hlzA1 ILE 186 HG13 0.08 0.03 0.06 -0.04 1.21 1.35 3hlzA1 ILE 186 HG23 0.34 0.01 -0.08 -0.04 0.93 1.16 3hlzA1 ILE 186 HD13 0.30 -0.03 -0.06 -0.04 0.88 1.05 3hlzA1 ASP 187 H 0.07 0.68 -0.02 -0.55 8.40 8.58 3hlzA1 ASP 187 HA 0.08 0.03 0.37 -0.75 4.63 4.36 3hlzA1 ASP 187 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 3hlzA1 ASP 187 HB3 0.04 -0.02 0.06 -0.04 2.70 2.75 3hlzA1 SER 188 H 0.03 0.27 -0.46 -0.55 8.46 7.75 3hlzA1 SER 188 HA 0.02 0.10 0.62 -0.75 4.49 4.47 3hlzA1 SER 188 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 3hlzA1 SER 188 HB3 0.00 0.15 0.13 -0.04 3.93 4.18 3hlzA1 GLY 189 H 0.06 0.42 -0.37 -0.55 8.43 7.99 3hlzA1 GLY 189 HA2 0.09 0.05 0.27 -0.51 4.01 3.91 3hlzA1 GLY 189 HA3 0.05 0.10 0.35 -0.51 4.01 4.00 3hlzA1 LYS 190 H 0.01 0.24 -0.17 -0.55 8.42 7.95 3hlzA1 LYS 190 HA 0.01 0.10 0.31 -0.75 4.32 3.98 3hlzA1 LYS 190 HB2 -0.04 0.06 0.05 -0.04 1.87 1.89 3hlzA1 LYS 190 HB3 -0.05 0.04 0.08 -0.04 1.79 1.81 3hlzA1 LYS 190 HG2 -0.15 -0.02 -0.02 -0.04 1.46 1.23 3hlzA1 LYS 190 HG3 -0.05 -0.08 -0.19 -0.04 1.46 1.10 3hlzA1 ILE 191 H -0.00 0.11 -0.25 -0.55 8.25 7.55 3hlzA1 ILE 191 HA -0.02 0.00 0.59 -0.75 4.18 3.99 3hlzA1 ILE 191 HB -0.45 0.00 0.01 -0.04 1.89 1.41 3hlzA1 ILE 191 HG12 -0.40 0.00 -0.13 -0.04 1.49 0.92 3hlzA1 ILE 191 HG13 0.09 0.03 -0.17 -0.04 1.21 1.13 3hlzA1 ILE 191 HG23 -1.06 0.08 -0.21 -0.04 0.93 -0.30 3hlzA1 ILE 191 HD13 -0.14 -0.02 -0.16 -0.04 0.88 0.52 3hlzA1 SER 192 H 0.03 0.10 0.19 -0.55 8.46 8.23 3hlzA1 SER 192 HA 0.14 0.26 0.51 -0.75 4.49 4.65 3hlzA1 SER 192 HB2 0.11 0.02 0.12 -0.04 3.95 4.15 3hlzA1 SER 192 HB3 0.07 0.11 0.14 -0.04 3.93 4.21 3hlzA1 PRO 193 HA 0.64 0.09 0.31 -0.51 4.44 4.97 3hlzA1 PRO 193 HB2 0.14 0.07 0.01 -0.04 2.28 2.46 3hlzA1 PRO 193 HB3 0.19 0.07 0.10 -0.04 2.02 2.34 3hlzA1 PRO 193 HG2 0.13 0.01 0.05 -0.04 2.03 2.18 3hlzA1 PRO 193 HG3 0.12 0.09 0.09 -0.04 2.03 2.29 3hlzA1 PRO 193 HD2 0.15 0.03 0.23 -0.04 3.68 4.05 3hlzA1 PRO 193 HD3 0.18 0.27 0.25 -0.04 3.65 4.31 3hlzA1 LYS 194 H 0.22 0.04 -0.40 -0.55 8.42 7.72 3hlzA1 LYS 194 HA 0.30 0.23 0.58 -0.75 4.32 4.68 3hlzA1 LYS 195 H 0.26 0.43 -0.37 -0.55 8.42 8.19 3hlzA1 LYS 195 HA -0.05 0.12 0.40 -0.75 4.32 4.04 3hlzA1 LYS 195 HB2 -0.04 0.13 0.20 -0.04 1.87 2.12 3hlzA1 LYS 195 HB3 -0.17 -0.16 0.12 -0.04 1.79 1.54 3hlzA1 LYS 196 H -0.30 0.38 0.23 -0.55 8.42 8.17 3hlzA1 LYS 196 HA -1.15 0.08 0.21 -0.75 4.32 2.71 3hlzA1 LYS 196 HB2 -1.35 0.13 0.09 -0.04 1.87 0.71 3hlzA1 LYS 196 HB3 -0.55 -0.01 0.13 -0.04 1.79 1.31 3hlzA1 LYS 196 HG2 -0.71 -0.05 -0.26 -0.04 1.46 0.40 3hlzA1 LYS 196 HG3 -2.37 -0.03 -0.01 -0.04 1.46 -0.99 3hlzA1 LYS 196 HD2 -0.34 0.06 -0.01 -0.04 1.69 1.36 3hlzA1 LYS 196 HD3 -0.31 0.00 -0.02 -0.04 1.68 1.31 3hlzA1 LYS 196 HE2 -0.18 -0.01 -0.05 -0.04 2.99 2.71 3hlzA1 LYS 196 HE3 -0.26 -0.03 -0.05 -0.04 2.99 2.60 3hlzA1 ASP 197 H -0.31 0.12 -0.19 -0.55 8.40 7.48 3hlzA1 ASP 197 HA -0.27 0.08 0.40 -0.75 4.63 4.09 3hlzA1 ASP 197 HB2 -0.25 0.04 0.07 -0.04 2.71 2.53 3hlzA1 ASP 197 HB3 -0.23 0.04 0.09 -0.04 2.70 2.55 3hlzA1 GLU 198 H -0.41 0.23 -0.21 -0.55 8.60 7.66 3hlzA1 GLU 198 HA -1.07 0.07 0.54 -0.75 4.29 3.07 3hlzA1 GLU 198 HB2 -0.55 0.16 0.11 -0.04 2.09 1.78 3hlzA1 GLU 198 HB3 -0.76 -0.00 0.01 -0.04 1.99 1.20 3hlzA1 GLU 198 HG2 -1.48 0.03 0.01 -0.04 2.34 0.86 3hlzA1 GLU 198 HG3 -0.55 -0.08 0.04 -0.04 2.34 1.70 3hlzA1 TRP 199 H -0.15 0.38 -0.14 -0.55 7.97 7.51 3hlzA1 TRP 199 HA 0.09 0.04 0.57 -0.75 4.62 4.57 3hlzA1 TRP 199 HB2 0.11 0.13 0.08 -0.04 3.23 3.50 3hlzA1 TRP 199 HB3 0.30 -0.14 -0.06 -0.04 3.23 3.29 3hlzA1 TRP 199 HD1 0.16 0.02 -0.32 -0.04 7.22 7.04 3hlzA1 TRP 199 HE1 0.18 0.18 -0.14 -0.04 10.20 10.38 3hlzA1 TRP 199 HE3 0.15 -0.12 -0.02 -0.04 7.59 7.57 3hlzA1 TRP 199 HZ2 0.11 0.12 -0.17 -0.04 7.44 7.46 3hlzA1 TRP 199 HZ3 0.11 -0.03 -0.02 -0.04 7.13 7.14 3hlzA1 TRP 199 HH2 0.09 0.04 -0.01 -0.04 7.19 7.26 3hlzA1 LEU 200 H -0.04 0.61 -0.06 -0.55 8.37 8.33 3hlzA1 LEU 200 HA 0.13 0.02 0.58 -0.75 4.35 4.33 3hlzA1 LEU 200 HB2 -0.11 0.13 0.15 -0.04 1.64 1.77 3hlzA1 LEU 200 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 3hlzA1 LEU 200 HG -0.25 0.26 0.01 -0.04 1.64 1.63 3hlzA1 LEU 200 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.70 3hlzA1 LEU 200 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 3hlzA1 ALA 201 H -0.15 0.54 -0.11 -0.55 8.40 8.13 3hlzA1 ALA 201 HA 0.04 -0.01 0.56 -0.75 4.34 4.18 3hlzA1 ALA 201 HB3 -0.13 0.08 0.19 -0.04 1.41 1.51 3hlzA1 ILE 202 H 0.08 0.41 -0.26 -0.55 8.25 7.93 3hlzA1 ILE 202 HA 0.15 0.00 0.41 -0.75 4.18 3.99 3hlzA1 ILE 202 HB 0.29 0.14 0.20 -0.04 1.89 2.49 3hlzA1 ILE 202 HG12 0.12 0.17 0.07 -0.04 1.49 1.81 3hlzA1 ILE 202 HG13 -0.12 -0.02 -0.01 -0.04 1.21 1.01 3hlzA1 ILE 202 HG23 0.26 -0.02 -0.13 -0.04 0.93 1.00 3hlzA1 ILE 202 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.89 3hlzA1 GLY 203 H 0.21 0.47 -0.08 -0.55 8.43 8.49 3hlzA1 GLY 203 HA2 0.20 -0.03 0.39 -0.51 4.01 4.06 3hlzA1 GLY 203 HA3 0.20 0.28 0.45 -0.51 4.01 4.43 3hlzA1 ILE 204 H 0.18 0.77 -0.02 -0.55 8.25 8.64 3hlzA1 ILE 204 HA 0.43 0.02 0.49 -0.75 4.18 4.37 3hlzA1 ILE 204 HB 0.15 0.07 0.19 -0.04 1.89 2.27 3hlzA1 ILE 204 HG12 0.18 -0.01 0.06 -0.04 1.49 1.68 3hlzA1 ILE 204 HG13 0.16 0.03 0.11 -0.04 1.21 1.47 3hlzA1 ILE 204 HG23 0.16 -0.01 -0.05 -0.04 0.93 1.00 3hlzA1 ILE 204 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3hlzA1 THR 205 H 0.21 0.50 -0.36 -0.55 8.28 8.08 3hlzA1 THR 205 HA 0.41 0.01 0.39 -0.75 4.39 4.44 3hlzA1 THR 205 HB 0.13 0.11 0.16 -0.04 4.32 4.67 3hlzA1 THR 205 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.11 3hlzA1 VAL 206 H 0.22 0.55 -0.05 -0.55 8.24 8.41 3hlzA1 VAL 206 HA 0.21 -0.06 0.39 -0.75 4.13 3.92 3hlzA1 VAL 206 HB 0.18 0.14 0.13 -0.04 2.12 2.53 3hlzA1 VAL 206 HG13 0.24 -0.01 -0.15 -0.04 0.97 1.01 3hlzA1 VAL 206 HG23 0.17 0.03 0.00 -0.04 0.95 1.11 3hlzA1 CYS 207 H 0.21 0.55 -0.22 -0.55 8.50 8.48 3hlzA1 CYS 207 HA -0.05 0.02 0.42 -0.75 4.58 4.22 3hlzA1 CYS 207 HB2 0.24 0.10 0.13 -0.04 2.97 3.40 3hlzA1 CYS 207 HB3 -0.61 -0.01 -0.05 -0.04 2.97 2.26 3hlzA1 ALA 208 H 0.41 0.53 -0.12 -0.55 8.40 8.67 3hlzA1 ALA 208 HA 0.39 0.01 0.44 -0.75 4.34 4.43 3hlzA1 ALA 208 HB3 0.43 0.02 0.11 -0.04 1.41 1.93 3hlzA1 ILE 209 H 0.27 0.52 -0.20 -0.55 8.25 8.28 3hlzA1 ILE 209 HA 0.16 0.19 0.38 -0.75 4.18 4.16 3hlzA1 ILE 209 HB 0.18 0.12 0.06 -0.04 1.89 2.21 3hlzA1 ILE 209 HG12 0.12 -0.16 -0.32 -0.04 1.49 1.09 3hlzA1 ILE 209 HG13 0.30 0.24 -0.00 -0.04 1.21 1.70 3hlzA1 ILE 209 HG23 -0.00 -0.04 -0.38 -0.04 0.93 0.47 3hlzA1 ILE 209 HD13 0.10 -0.03 -0.19 -0.04 0.88 0.72 3hlzA1 LEU 210 H 0.16 0.56 -0.10 -0.55 8.37 8.45 3hlzA1 LEU 210 HA 0.03 -0.07 0.43 -0.75 4.35 3.98 3hlzA1 LEU 210 HB2 -0.13 0.16 0.16 -0.04 1.64 1.79 3hlzA1 LEU 210 HB3 -0.24 0.04 -0.07 -0.04 1.64 1.34 3hlzA1 LEU 210 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 3hlzA1 LEU 210 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 3hlzA1 LEU 210 HD23 -0.66 0.01 -0.04 -0.04 0.89 0.16 3hlzA1 THR 211 H -0.06 0.50 -0.20 -0.55 8.28 7.96 3hlzA1 THR 211 HA -0.11 0.12 0.43 -0.75 4.39 4.07 3hlzA1 THR 211 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 3hlzA1 THR 211 HG23 -0.53 0.06 0.03 -0.04 1.22 0.74 3hlzA1 ASN 212 H 0.06 0.39 -0.26 -0.55 8.53 8.17 3hlzA1 ASN 212 HA 0.04 0.03 0.57 -0.75 4.76 4.65 3hlzA1 ASN 212 HB2 0.08 0.12 0.26 -0.04 2.88 3.30 3hlzA1 ASN 212 HB3 0.05 -0.14 0.08 -0.04 2.79 2.74 3hlzA1 ASN 212 HD21 0.09 -0.14 0.03 -0.04 7.03 6.97 3hlzA1 ASN 212 HD22 0.13 0.40 0.19 -0.04 7.74 8.41 3hlzA1 GLU 213 H 0.05 0.37 -0.16 -0.55 8.60 8.31 3hlzA1 GLU 213 HA 0.04 0.13 0.76 -0.75 4.29 4.45 3hlzA1 GLU 213 HB2 0.16 0.09 0.06 -0.04 2.09 2.35 3hlzA1 GLU 213 HB3 0.10 -0.09 0.05 -0.04 1.99 2.01 3hlzA1 GLU 213 HG2 0.06 0.14 -0.08 -0.04 2.34 2.43 3hlzA1 GLU 213 HG3 0.09 -0.18 -0.02 -0.04 2.34 2.19 3hlzA1 VAL 214 H -0.02 0.65 0.02 -0.55 8.24 8.34 3hlzA1 VAL 214 HA -0.01 0.08 0.94 -0.75 4.13 4.38 3hlzA1 VAL 214 HB -0.20 0.11 0.12 -0.04 2.12 2.10 3hlzA1 VAL 214 HG13 -0.17 0.03 -0.10 -0.04 0.97 0.69 3hlzA1 VAL 214 HG23 -0.13 -0.04 -0.14 -0.04 0.95 0.60 3hlzA1 GLU 215 H 0.02 0.09 0.11 -0.55 8.60 8.28 3hlzA1 GLU 215 HA 0.02 0.05 0.46 -0.75 4.29 4.07 3hlzA1 GLU 215 HB2 0.04 -0.02 0.13 -0.04 2.09 2.19 3hlzA1 GLU 215 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 3hlzA1 GLU 215 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3hlzA1 GLU 215 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3hlzA1 GLY 216 H 0.04 0.12 0.18 -0.55 8.43 8.22 3hlzA1 GLY 216 HA2 0.05 -0.02 0.25 -0.51 4.01 3.78 3hlzA1 GLY 216 HA3 0.12 0.12 0.52 -0.51 4.01 4.26 3hlzA1 GLU 218 HA -0.03 -0.12 0.34 -0.75 4.29 3.72 3hlzA1 GLU 218 HB2 0.01 0.02 0.06 -0.04 2.09 2.15 3hlzA1 GLU 218 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 3hlzA1 GLU 218 HG2 0.01 0.02 -0.60 -0.04 2.34 1.73 3hlzA1 GLU 218 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.20 3hlzA1 TRP 219 H 0.15 0.03 0.18 -0.55 7.97 7.78 3hlzA1 TRP 219 HA 0.02 0.26 0.85 -0.75 4.62 5.00 3hlzA1 TRP 219 HB2 0.01 -0.06 0.16 -0.04 3.23 3.29 3hlzA1 TRP 219 HB3 0.01 -0.03 0.03 -0.04 3.23 3.19 3hlzA1 TRP 219 HD1 0.00 -0.00 0.06 -0.04 7.22 7.24 3hlzA1 TRP 219 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 3hlzA1 TRP 219 HE3 0.02 0.16 0.04 -0.04 7.59 7.77 3hlzA1 TRP 219 HZ2 0.08 0.01 -0.08 -0.04 7.44 7.41 3hlzA1 TRP 219 HZ3 0.04 0.03 -0.31 -0.04 7.13 6.85 3hlzA1 TRP 219 HH2 0.07 -0.04 0.03 -0.04 7.19 7.21 3hlzA1 LYS 220 H 0.32 0.71 0.50 -0.55 8.42 9.39 3hlzA1 LYS 220 HA 0.12 0.04 0.75 -0.75 4.32 4.48 3hlzA1 LYS 220 HB2 0.09 -0.06 -0.15 -0.04 1.87 1.71 3hlzA1 LYS 220 HB3 0.06 0.09 0.01 -0.04 1.79 1.91 3hlzA1 LYS 220 HG2 0.07 0.10 -0.52 -0.04 1.46 1.07 3hlzA1 LYS 220 HG3 0.04 -0.04 -0.19 -0.04 1.46 1.23 3hlzA1 LYS 220 HD2 0.04 -0.00 -0.29 -0.04 1.69 1.40 3hlzA1 LYS 220 HD3 0.07 0.06 0.03 -0.04 1.68 1.80 3hlzA1 LYS 220 HE2 0.03 0.05 -0.12 -0.04 2.99 2.90 3hlzA1 LYS 220 HE3 0.02 -0.02 -0.14 -0.04 2.99 2.81 3hlzA1 THR 221 H 0.05 0.57 0.07 -0.55 8.28 8.42 3hlzA1 THR 221 HA 0.05 0.22 0.94 -0.75 4.39 4.84 3hlzA1 THR 221 HB -0.02 0.12 0.05 -0.04 4.32 4.43 3hlzA1 THR 221 HG23 -0.06 0.00 -0.25 -0.04 1.22 0.87 3hlzA1 LEU 222 H 0.04 0.66 0.25 -0.55 8.37 8.77 3hlzA1 LEU 222 HA 0.01 0.26 0.88 -0.75 4.35 4.75 3hlzA1 LEU 222 HB2 0.04 0.00 -0.08 -0.04 1.64 1.56 3hlzA1 LEU 222 HB3 0.04 -0.02 0.06 -0.04 1.64 1.69 3hlzA1 LEU 222 HG 0.02 -0.03 -0.47 -0.04 1.64 1.12 3hlzA1 LEU 222 HD13 0.02 0.03 -0.21 -0.04 0.93 0.73 3hlzA1 LEU 222 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.73 3hlzA1 ILE 223 H -0.01 0.77 0.27 -0.55 8.25 8.74 3hlzA1 ILE 223 HA -0.03 0.21 0.89 -0.75 4.18 4.49 3hlzA1 ILE 223 HB -0.04 0.03 0.17 -0.04 1.89 2.01 3hlzA1 ILE 223 HG12 -0.08 -0.00 -0.23 -0.04 1.49 1.14 3hlzA1 ILE 223 HG13 -0.13 -0.01 -0.08 -0.04 1.21 0.94 3hlzA1 ILE 223 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3hlzA1 ILE 223 HD13 -0.12 0.01 -0.11 -0.04 0.88 0.61 3hlzA1 ASP 224 H 0.00 0.88 0.01 -0.55 8.40 8.74 3hlzA1 ASP 224 HA 0.02 0.09 0.84 -0.75 4.63 4.83 3hlzA1 ASP 224 HB2 0.02 -0.00 -0.16 -0.04 2.71 2.53 3hlzA1 ASP 224 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 3hlzA1 GLY 225 H 0.04 0.28 -0.00 -0.55 8.43 8.20 3hlzA1 GLY 225 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 3hlzA1 GLY 225 HA3 0.04 -0.02 0.47 -0.51 4.01 3.99 3hlzA1 ASN 226 H 0.03 0.12 0.22 -0.55 8.53 8.35 3hlzA1 ASN 226 HA 0.02 0.14 0.45 -0.75 4.76 4.62 3hlzA1 ASN 226 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 3hlzA1 ASN 226 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 3hlzA1 ASN 226 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 3hlzA1 ASN 226 HD22 0.04 0.00 0.03 -0.04 7.74 7.76 3hlzA1 ARG 227 H 0.02 0.50 -0.16 -0.55 8.46 8.26 3hlzA1 ARG 227 HA 0.01 0.04 0.65 -0.75 4.34 4.28 3hlzA1 ARG 227 HB2 0.03 -0.05 0.09 -0.04 1.90 1.92 3hlzA1 ARG 227 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 3hlzA1 ARG 227 HG2 0.03 -0.00 -0.19 -0.04 1.67 1.47 3hlzA1 ARG 227 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 3hlzA1 ARG 227 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 3hlzA1 ARG 227 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 3hlzA1 GLU 228 H -0.01 0.19 0.12 -0.55 8.60 8.35 3hlzA1 GLU 228 HA -0.03 0.40 0.90 -0.75 4.29 4.81 3hlzA1 GLU 228 HB2 -0.05 -0.06 0.17 -0.04 2.09 2.12 3hlzA1 GLU 228 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 3hlzA1 GLU 228 HG2 -0.07 0.09 -0.10 -0.04 2.34 2.22 3hlzA1 GLU 228 HG3 -0.04 0.05 -0.58 -0.04 2.34 1.73 3hlzA1 VAL 229 H 0.00 0.61 0.26 -0.55 8.24 8.56 3hlzA1 VAL 229 HA 0.00 0.15 0.94 -0.75 4.13 4.47 3hlzA1 VAL 229 HB 0.06 0.12 0.04 -0.04 2.12 2.30 3hlzA1 VAL 229 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.66 3hlzA1 VAL 229 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 3hlzA1 PRO 230 HA 0.13 0.27 0.94 -0.51 4.44 5.28 3hlzA1 PRO 230 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 3hlzA1 PRO 230 HB3 -0.15 -0.02 0.14 -0.04 2.02 1.95 3hlzA1 PRO 230 HG2 0.06 0.02 0.15 -0.04 2.03 2.22 3hlzA1 PRO 230 HG3 -0.10 0.01 0.11 -0.04 2.03 2.00 3hlzA1 PRO 230 HD2 0.03 0.08 0.29 -0.04 3.68 4.04 3hlzA1 PRO 230 HD3 -0.02 0.09 0.24 -0.04 3.65 3.92 3hlzA1 VAL 231 H 0.32 0.65 0.44 -0.55 8.24 9.10 3hlzA1 VAL 231 HA 0.22 0.13 0.84 -0.75 4.13 4.56 3hlzA1 VAL 231 HB 0.07 0.11 0.02 -0.04 2.12 2.28 3hlzA1 VAL 231 HG13 0.10 -0.03 -0.29 -0.04 0.97 0.70 3hlzA1 VAL 231 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.67 3hlzA1 LEU 232 H -0.06 0.69 0.36 -0.55 8.37 8.81 3hlzA1 LEU 232 HA -0.19 0.33 1.06 -0.75 4.35 4.80 3hlzA1 LEU 232 HB2 -0.20 -0.11 0.05 -0.04 1.64 1.34 3hlzA1 LEU 232 HB3 -0.24 0.21 -0.14 -0.04 1.64 1.43 3hlzA1 LEU 232 HG -0.74 -0.12 -0.12 -0.04 1.64 0.62 3hlzA1 LEU 232 HD13 -0.38 0.02 -0.07 -0.04 0.93 0.45 3hlzA1 LEU 232 HD23 -1.31 0.03 -0.21 -0.04 0.89 -0.64 3hlzA1 GLU 233 H -0.04 0.79 0.35 -0.55 8.60 9.14 3hlzA1 GLU 233 HA 0.00 0.25 1.02 -0.75 4.29 4.80 3hlzA1 GLU 233 HB2 0.01 -0.09 -0.06 -0.04 2.09 1.90 3hlzA1 GLU 233 HB3 0.01 0.05 0.12 -0.04 1.99 2.12 3hlzA1 GLU 233 HG2 -0.01 -0.05 -0.18 -0.04 2.34 2.06 3hlzA1 GLU 233 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.24 3hlzA1 TYR 234 H 0.04 0.69 0.21 -0.55 8.29 8.68 3hlzA1 TYR 234 HA -0.07 0.22 0.68 -0.75 4.56 4.64 3hlzA1 TYR 234 HB2 -0.10 0.12 -0.34 -0.04 3.06 2.69 3hlzA1 TYR 234 HB3 -0.10 -0.03 -0.14 -0.04 2.98 2.68 3hlzA1 TYR 234 HD2 -0.09 0.05 -0.05 -0.04 7.15 7.02 3hlzA1 TYR 234 HE2 -0.06 0.20 0.04 -0.04 6.85 6.99 3hlzA1 GLN 235 H -0.38 0.20 0.15 -0.55 8.47 7.90 3hlzA1 GLN 235 HA -0.28 -0.01 0.35 -0.75 4.36 3.66 3hlzA1 GLN 235 HB2 -0.58 0.13 -0.16 -0.04 2.15 1.50 3hlzA1 GLN 235 HB3 -0.30 -0.00 0.16 -0.04 2.02 1.83 3hlzA1 GLN 235 HG2 -0.44 -0.03 0.08 -0.04 2.40 1.97 3hlzA1 GLN 235 HG3 -1.43 -0.00 0.03 -0.04 2.39 0.95 3hlzA1 GLN 235 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.86 3hlzA1 GLN 235 HE22 -0.24 -0.02 0.02 -0.04 7.69 7.41 3hlzA1 GLY 236 H -0.12 0.04 -0.16 -0.55 8.43 7.65 3hlzA1 GLY 236 HA2 -0.06 -0.03 0.25 -0.51 4.01 3.66 3hlzA1 GLY 236 HA3 -0.08 0.05 0.48 -0.51 4.01 3.96 3hlzA1 ARG 237 H -0.07 0.59 -0.29 -0.55 8.46 8.13 3hlzA1 ARG 237 HA -0.04 0.14 0.85 -0.75 4.34 4.53 3hlzA1 ARG 237 HB2 -0.09 -0.05 0.10 -0.04 1.90 1.83 3hlzA1 ARG 237 HB3 -0.13 0.02 -0.06 -0.04 1.80 1.60 3hlzA1 ARG 237 HG2 -0.15 0.16 -0.08 -0.04 1.67 1.56 3hlzA1 ARG 237 HG3 -0.06 -0.01 -0.15 -0.04 1.67 1.40 3hlzA1 ARG 237 HD2 -0.57 -0.04 -0.05 -0.04 3.22 2.52 3hlzA1 ARG 237 HD3 -0.61 -0.04 -0.05 -0.04 3.22 2.48 3hlzA1 THR 238 H -0.01 0.14 0.15 -0.55 8.28 8.01 3hlzA1 THR 238 HA 0.00 0.38 0.94 -0.75 4.39 4.96 3hlzA1 THR 238 HB 0.02 -0.05 0.06 -0.04 4.32 4.31 3hlzA1 THR 238 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.96 3hlzA1 ILE 239 H -0.02 0.73 0.24 -0.55 8.25 8.65 3hlzA1 ILE 239 HA 0.01 0.14 0.80 -0.75 4.18 4.38 3hlzA1 ILE 239 HB -0.10 -0.04 0.07 -0.04 1.89 1.77 3hlzA1 ILE 239 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.39 3hlzA1 ILE 239 HG13 -0.01 -0.01 -0.48 -0.04 1.21 0.67 3hlzA1 ILE 239 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.61 3hlzA1 ILE 239 HD13 -0.14 0.02 -0.20 -0.04 0.88 0.52 3hlzA1 ASP 240 H 0.04 0.23 0.02 -0.55 8.40 8.15 3hlzA1 ASP 240 HA 0.08 0.16 0.63 -0.75 4.63 4.75 3hlzA1 ASP 240 HB2 0.06 0.02 -0.06 -0.04 2.71 2.68 3hlzA1 ASP 240 HB3 0.07 0.02 0.14 -0.04 2.70 2.89 3hlzA1 PRO 241 HA 0.15 0.06 0.18 -0.51 4.44 4.31 3hlzA1 PRO 241 HB2 0.18 0.02 0.10 -0.04 2.28 2.54 3hlzA1 PRO 241 HB3 0.23 -0.07 -0.27 -0.04 2.02 1.87 3hlzA1 PRO 241 HG2 0.36 0.16 0.07 -0.04 2.03 2.58 3hlzA1 PRO 241 HG3 0.34 0.01 -0.02 -0.04 2.03 2.32 3hlzA1 PRO 241 HD2 0.17 0.24 0.36 -0.04 3.68 4.40 3hlzA1 PRO 241 HD3 0.13 0.21 0.34 -0.04 3.65 4.29 3hlzA1 LYS 243 HA 0.07 -0.20 0.26 -0.75 4.32 3.69 3hlzA1 LYS 243 HB2 0.06 0.09 0.06 -0.04 1.87 2.03 3hlzA1 LYS 243 HB3 0.04 0.03 0.07 -0.04 1.79 1.88 3hlzA1 LYS 243 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 3hlzA1 LYS 243 HG3 0.07 -0.05 0.08 -0.04 1.46 1.52 3hlzA1 LYS 243 HD2 0.04 0.02 0.02 -0.04 1.69 1.74 3hlzA1 LYS 243 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3hlzA1 LYS 243 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.95 3hlzA1 LYS 243 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 3hlzA1 ILE 244 H 0.13 0.40 -1.35 -0.55 8.25 6.88 3hlzA1 ILE 244 HA 0.08 0.12 0.50 -0.75 4.18 4.13 3hlzA1 ILE 244 HB 0.16 0.07 0.18 -0.04 1.89 2.26 3hlzA1 ILE 244 HG12 0.10 0.16 -0.21 -0.04 1.49 1.50 3hlzA1 ILE 244 HG13 0.12 0.00 -0.07 -0.04 1.21 1.23 3hlzA1 ILE 244 HG23 0.16 -0.04 -0.18 -0.04 0.93 0.83 3hlzA1 ILE 244 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 3hlzA1 ALA 245 H 0.19 0.05 0.15 -0.55 8.40 8.24 3hlzA1 ALA 245 HA 0.08 0.24 0.92 -0.75 4.34 4.83 3hlzA1 ALA 245 HB3 0.42 0.03 -0.02 -0.04 1.41 1.80 3hlzA1 TRP 246 H 0.35 0.16 0.08 -0.55 7.97 8.02 3hlzA1 TRP 246 HA -0.20 0.08 0.19 -0.75 4.62 3.94 3hlzA1 TRP 246 HB2 0.15 -0.02 -0.04 -0.04 3.23 3.28 3hlzA1 TRP 246 HB3 0.05 0.04 0.01 -0.04 3.23 3.29 3hlzA1 TRP 246 HD1 0.02 0.03 -0.13 -0.04 7.22 7.09 3hlzA1 TRP 246 HE1 0.00 0.04 -0.07 -0.04 10.20 10.14 3hlzA1 TRP 246 HE3 -0.21 -0.05 -0.05 -0.04 7.59 7.24 3hlzA1 TRP 246 HZ2 0.00 0.04 -0.01 -0.04 7.44 7.43 3hlzA1 TRP 246 HZ3 0.01 0.25 -0.19 -0.04 7.13 7.16 3hlzA1 TRP 246 HH2 0.02 0.09 -0.04 -0.04 7.19 7.22 3hlzA1 SER 247 H 0.04 0.12 -0.15 -0.55 8.46 7.93 3hlzA1 SER 247 HA -0.38 0.07 0.32 -0.75 4.49 3.74 3hlzA1 SER 247 HB2 -0.10 0.05 0.03 -0.04 3.95 3.89 3hlzA1 SER 247 HB3 -0.02 0.01 0.08 -0.04 3.93 3.97 3hlzA1 LYS 248 H -0.16 0.11 -0.59 -0.55 8.42 7.22 3hlzA1 LYS 248 HA -0.18 0.07 0.34 -0.75 4.32 3.79 3hlzA1 LYS 248 HB2 -0.16 0.08 -0.01 -0.04 1.87 1.74 3hlzA1 LYS 248 HB3 -0.14 0.11 -0.25 -0.04 1.79 1.47 3hlzA1 LYS 248 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.26 3hlzA1 LYS 248 HG3 -0.08 -0.10 -0.16 -0.04 1.46 1.08 3hlzA1 LYS 248 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 3hlzA1 LYS 248 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 3hlzA1 LYS 248 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 3hlzA1 LYS 248 HE3 -0.00 0.16 -0.07 -0.04 2.99 3.04 3hlzA1 VAL 249 H -0.44 0.46 0.00 -0.55 8.24 7.72 3hlzA1 VAL 249 HA -0.43 0.15 0.42 -0.75 4.13 3.51 3hlzA1 VAL 249 HB -0.81 -0.06 0.08 -0.04 2.12 1.29 3hlzA1 VAL 249 HG13 -0.63 -0.00 -0.08 -0.04 0.97 0.22 3hlzA1 VAL 249 HG23 -1.60 0.01 -0.01 -0.04 0.95 -0.69 3hlzA1 LYS 250 H -0.99 0.71 -0.15 -0.55 8.42 7.44 3hlzA1 LYS 250 HA -0.73 0.01 0.37 -0.75 4.32 3.22 3hlzA1 LYS 250 HB2 -2.13 -0.07 0.05 -0.04 1.87 -0.32 3hlzA1 LYS 250 HB3 -0.80 0.12 0.08 -0.04 1.79 1.15 3hlzA1 ALA 251 H -0.37 0.30 -0.38 -0.55 8.40 7.40 3hlzA1 ALA 251 HA -0.18 0.05 0.49 -0.75 4.34 3.95 3hlzA1 ALA 251 HB3 -0.16 -0.01 0.13 -0.04 1.41 1.33 3hlzA1 GLY 252 H -0.24 0.42 -0.56 -0.55 8.43 7.51 3hlzA1 GLY 252 HA2 -0.13 0.01 0.29 -0.51 4.01 3.67 3hlzA1 GLY 252 HA3 -0.10 0.01 0.56 -0.51 4.01 3.97 3hlzA1 GLN 253 H -0.17 0.64 -0.09 -0.55 8.47 8.30 3hlzA1 GLN 253 HA -0.08 0.16 0.73 -0.75 4.36 4.41 3hlzA1 GLN 253 HB2 -0.12 -0.07 -0.01 -0.04 2.15 1.91 3hlzA1 GLN 253 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 3hlzA1 GLN 253 HG2 -0.07 -0.01 -0.07 -0.04 2.40 2.21 3hlzA1 GLN 253 HG3 -0.10 0.08 -0.24 -0.04 2.39 2.09 3hlzA1 GLN 253 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 3hlzA1 GLN 253 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.57 3hlzA1 PRO 254 HA -0.04 0.06 0.45 -0.51 4.44 4.40 3hlzA1 PRO 254 HB2 -0.01 -0.06 -0.11 -0.04 2.28 2.07 3hlzA1 PRO 254 HB3 0.00 0.02 0.00 -0.04 2.02 2.01 3hlzA1 PRO 254 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 3hlzA1 PRO 254 HG3 -0.02 0.08 0.04 -0.04 2.03 2.10 3hlzA1 PRO 254 HD2 -0.04 0.06 0.16 -0.04 3.68 3.83 3hlzA1 PRO 254 HD3 -0.04 0.22 0.21 -0.04 3.65 3.99 3hlzA1 CYS 255 H -0.00 0.18 0.08 -0.55 8.50 8.22 3hlzA1 CYS 255 HA 0.00 0.21 0.79 -0.75 4.58 4.83 3hlzA1 CYS 255 HB2 -0.11 0.09 0.06 -0.04 2.97 2.97 3hlzA1 CYS 255 HB3 0.16 -0.03 0.18 -0.04 2.97 3.24 3hlzA1 ASN 256 H 0.04 0.34 -0.06 -0.55 8.53 8.30 3hlzA1 ASN 256 HA 0.06 0.13 0.84 -0.75 4.76 5.04 3hlzA1 ASN 256 HB2 0.03 0.12 -0.02 -0.04 2.88 2.96 3hlzA1 ASN 256 HB3 0.04 0.05 0.14 -0.04 2.79 2.98 3hlzA1 ASN 256 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02 3hlzA1 ASN 256 HD22 0.03 0.10 -0.01 -0.04 7.74 7.81 3hlzA1 ILE 257 H 0.09 0.24 0.03 -0.55 8.25 8.06 3hlzA1 ILE 257 HA 0.12 0.16 0.23 -0.75 4.18 3.93 3hlzA1 ILE 257 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 3hlzA1 ILE 257 HG12 0.14 0.06 -0.06 -0.04 1.49 1.59 3hlzA1 ILE 257 HG13 0.12 -0.01 -0.13 -0.04 1.21 1.15 3hlzA1 ILE 257 HG23 0.08 0.02 -0.11 -0.04 0.93 0.88 3hlzA1 ILE 257 HD13 0.19 0.02 -0.12 -0.04 0.88 0.93 3hlzA1 ALA 258 H 0.06 0.12 -0.06 -0.55 8.40 7.96 3hlzA1 ALA 258 HA 0.05 0.07 0.42 -0.75 4.34 4.13 3hlzA1 ALA 258 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3hlzA1 GLU 259 H 0.06 0.06 -0.36 -0.55 8.60 7.82 3hlzA1 GLU 259 HA 0.07 0.07 0.42 -0.75 4.29 4.10 3hlzA1 GLU 259 HB2 0.05 0.10 0.08 -0.04 2.09 2.28 3hlzA1 GLU 259 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 3hlzA1 GLU 259 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 3hlzA1 GLU 259 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.22 3hlzA1 ALA 260 H 0.09 0.41 -0.10 -0.55 8.40 8.25 3hlzA1 ALA 260 HA 0.06 0.08 0.39 -0.75 4.34 4.12 3hlzA1 ALA 260 HB3 0.09 0.01 0.10 -0.04 1.41 1.58 3hlzA1 TYR 261 H 0.21 0.52 -0.17 -0.55 8.29 8.30 3hlzA1 TYR 261 HA 0.01 0.05 0.39 -0.75 4.56 4.26 3hlzA1 TYR 261 HB2 0.04 -0.02 0.10 -0.04 3.06 3.14 3hlzA1 TYR 261 HB3 0.02 0.08 0.19 -0.04 2.98 3.23 3hlzA1 TYR 261 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 3hlzA1 TYR 261 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.65 3hlzA1 GLN 262 H 0.17 0.53 -0.08 -0.55 8.47 8.54 3hlzA1 GLN 262 HA -0.04 0.04 0.36 -0.75 4.36 3.97 3hlzA1 GLN 262 HB2 0.11 -0.01 0.10 -0.04 2.15 2.31 3hlzA1 GLN 262 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 3hlzA1 GLN 262 HG2 0.04 -0.04 -0.19 -0.04 2.40 2.17 3hlzA1 GLN 262 HG3 0.04 -0.01 0.03 -0.04 2.39 2.42 3hlzA1 GLN 262 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 3hlzA1 GLN 262 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 3hlzA1 SER 263 H 0.04 0.58 -0.22 -0.55 8.46 8.31 3hlzA1 SER 263 HA 0.05 0.00 0.43 -0.75 4.49 4.22 3hlzA1 SER 263 HB2 0.03 0.00 0.11 -0.04 3.95 4.06 3hlzA1 SER 263 HB3 0.02 0.00 -0.04 -0.04 3.93 3.87 3hlzA1 ALA 264 H -0.04 0.51 -0.27 -0.55 8.40 8.06 3hlzA1 ALA 264 HA -0.01 0.03 0.38 -0.75 4.34 3.99 3hlzA1 ALA 264 HB3 -0.14 0.03 0.03 -0.04 1.41 1.29 3hlzA1 ILE 265 H -0.16 0.24 -0.33 -0.55 8.25 7.45 3hlzA1 ILE 265 HA -0.25 0.09 0.40 -0.75 4.18 3.66 3hlzA1 ILE 265 HB -0.11 0.06 0.16 -0.04 1.89 1.96 3hlzA1 ILE 265 HG12 -0.42 0.02 -0.05 -0.04 1.49 1.00 3hlzA1 ILE 265 HG13 -0.48 0.14 0.02 -0.04 1.21 0.85 3hlzA1 ILE 265 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 3hlzA1 ILE 265 HD13 -0.33 -0.04 -0.06 -0.04 0.88 0.41 3hlzA1 ASP 266 H 0.04 0.51 0.10 -0.55 8.40 8.50 3hlzA1 ASP 266 HA 0.14 0.20 0.74 -0.75 4.63 4.96 3hlzA1 ASP 266 HB2 0.12 -0.01 0.10 -0.04 2.71 2.87 3hlzA1 ASP 266 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 3hlzA1 HIS 267 H 0.14 0.45 -0.25 -0.55 8.41 8.20 3hlzA1 HIS 267 HA -0.03 0.11 0.28 -0.75 4.63 4.24 3hlzA1 HIS 267 HB2 0.02 0.06 -0.36 -0.04 3.26 2.95 3hlzA1 HIS 267 HB3 -0.06 0.11 -0.04 -0.04 3.20 3.16 3hlzA1 HIS 267 HD2 -0.08 -0.03 0.02 -0.04 6.97 6.83 3hlzA1 HIS 267 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.64 3hlzA1 HIS 268 H 0.14 0.01 -0.37 -0.55 8.41 7.64 3hlzA1 HIS 268 HA -0.06 0.23 0.53 -0.75 4.63 4.58 3hlzA1 HIS 268 HB2 0.01 -0.04 -0.09 -0.04 3.26 3.10 3hlzA1 HIS 268 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 3hlzA1 HIS 268 HD2 -0.02 -0.06 0.00 -0.04 6.97 6.85 3hlzA1 HIS 268 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71