============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 4 1.000 115.098 14.881 -16.368 -99.200 -91.000 TYR 6 0.840 110.559 16.355 -15.138 -99.200 -91.000 TYR 9 0.840 117.263 15.036 -4.401 -99.200 -91.000 HIS 10 0.900 117.531 13.758 -12.880 -99.200 -91.000 TYR 16 0.840 125.051 22.383 -16.894 -99.200 -91.000 PHE 18 1.000 114.913 19.606 -17.828 -99.200 -91.000 HIS 26 0.900 108.344 22.541 -24.946 -99.200 -91.000 TYR 39 0.840 138.884 28.811 -9.103 -99.200 -91.000 TYR 45 0.840 124.930 25.660 -20.404 -99.200 -91.000 PHE 49 1.000 111.597 28.437 -19.349 -99.200 -91.000 TRP 60 1.040 118.049 35.759 -11.305 -99.200 -91.000 TRP6 60 1.020 119.459 35.095 -13.079 -99.200 -91.000 HIS 66 0.900 124.233 29.245 0.127 -99.200 -91.000 TRP 70 1.040 122.364 17.757 -4.074 -99.200 -91.000 TRP6 70 1.020 122.638 15.434 -4.462 -99.200 -91.000 TRP 78 1.040 107.693 19.462 -11.217 -99.200 -91.000 TRP6 78 1.020 106.181 21.264 -10.968 -99.200 -91.000 PHE 79 1.000 109.759 26.537 -9.654 -99.200 -91.000 PHE 83 1.000 108.923 28.444 -15.214 -99.200 -91.000 TYR 87 0.840 102.883 30.759 -23.744 -99.200 -91.000 PHE 93 1.000 104.087 30.136 -16.864 -99.200 -91.000 PHE 103 1.000 116.044 36.316 -19.244 -99.200 -91.000 PHE 113 1.000 123.915 19.662 -8.690 -99.200 -91.000 PHE 115 1.000 134.305 18.865 -2.907 -99.200 -91.000 HIS 117 0.900 125.200 14.974 -7.906 -99.200 -91.000 TRP 123 1.040 131.806 22.924 -1.325 -99.200 -91.000 TRP6 123 1.020 133.607 23.047 0.194 -99.200 -91.000 TRP 141 1.040 125.108 37.804 -4.601 -99.200 -91.000 TRP6 141 1.020 124.155 37.929 -6.755 -99.200 -91.000 PHE 145 1.000 132.525 41.644 -0.092 -99.200 -91.000 TYR 159 0.840 136.809 33.866 2.169 -99.200 -91.000 HIS 160 0.900 134.123 38.795 3.478 -99.200 -91.000 TYR 163 0.840 137.699 40.980 -5.995 -99.200 -91.000 PHE 176 1.000 121.207 37.485 -18.645 -99.200 -91.000 HIS 180 0.900 116.589 41.946 -19.083 -99.200 -91.000 PHE 183 1.000 116.386 40.014 -15.259 -99.200 -91.000 PHE 186 1.000 118.302 38.341 -8.218 -99.200 -91.000 HIS 190 0.900 119.536 30.688 -0.934 -99.200 -91.000 TYR 192 0.840 117.403 22.706 7.084 -99.200 -91.000 TYR 198 0.840 109.649 41.239 3.831 -99.200 -91.000 TYR 200 0.840 117.985 46.546 2.339 -99.200 -91.000 TYR 202 0.840 122.654 45.815 3.341 -99.200 -91.000 TYR 228 0.840 101.523 18.268 -2.057 -99.200 -91.000 TYR 232 0.840 107.588 27.841 2.496 -99.200 -91.000 TYR 234 0.840 104.185 36.475 5.978 -99.200 -91.000 TYR 242 0.840 121.286 32.681 8.678 -99.200 -91.000 TRP 251 1.040 123.812 43.494 -6.743 -99.200 -91.000 TRP6 251 1.020 122.786 42.728 -8.731 -99.200 -91.000 TYR 253 0.840 114.139 46.737 -2.015 -99.200 -91.000 TYR 259 0.840 106.809 43.507 -6.997 -99.200 -91.000 PHE 261 1.000 108.930 38.684 -2.373 -99.200 -91.000 PHE 263 1.000 109.663 31.417 -2.856 -99.200 -91.000 TYR 271 0.840 113.537 13.028 6.809 -99.200 -91.000 PHE 273 1.000 121.634 22.212 4.505 -99.200 -91.000 TRP 288 1.040 103.644 26.486 -10.916 -99.200 -91.000 TRP6 288 1.020 104.628 28.240 -12.156 -99.200 -91.000 HIS 297 0.900 101.588 42.510 -5.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abzA1 THR 4 HA 0.18 -0.09 0.14 -0.75 4.39 3.87 2abzA1 THR 4 HB 0.19 -0.00 0.03 -0.04 4.32 4.49 2abzA1 THR 4 HG23 -0.27 -0.00 -0.05 -0.04 1.22 0.86 2abzA1 ASN 5 H 0.10 0.23 0.10 -0.55 8.53 8.42 2abzA1 ASN 5 HA 0.15 0.15 0.69 -0.75 4.76 4.99 2abzA1 ASN 5 HB2 0.07 -0.04 0.09 -0.04 2.88 2.96 2abzA1 ASN 5 HB3 0.07 0.00 0.02 -0.04 2.79 2.84 2abzA1 ASN 5 HD21 0.04 0.06 -0.01 -0.04 7.03 7.07 2abzA1 ASN 5 HD22 0.04 -0.02 0.04 -0.04 7.74 7.76 2abzA1 THR 6 H 0.12 0.10 -0.02 -0.55 8.28 7.93 2abzA1 THR 6 HA 0.10 0.19 0.66 -0.75 4.39 4.59 2abzA1 THR 6 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 2abzA1 THR 6 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.21 2abzA1 PHE 7 H 0.28 0.04 -0.53 -0.55 8.34 7.58 2abzA1 PHE 7 HA -0.05 -0.02 0.36 -0.75 4.62 4.15 2abzA1 PHE 7 HB2 0.00 -0.02 0.01 -0.04 3.15 3.09 2abzA1 PHE 7 HB3 -0.20 0.20 -0.06 -0.04 3.06 2.96 2abzA1 PHE 7 HD2 -0.86 -0.02 -0.27 -0.04 7.28 6.09 2abzA1 PHE 7 HE2 -0.46 0.01 -0.12 -0.04 7.38 6.77 2abzA1 PHE 7 HZ -1.11 -0.08 -0.14 -0.04 7.32 5.94 2abzA1 ASN 8 H -0.58 0.10 0.08 -0.55 8.53 7.58 2abzA1 ASN 8 HA 0.03 0.17 0.76 -0.75 4.76 4.96 2abzA1 ASN 8 HB2 -0.10 0.09 0.05 -0.04 2.88 2.89 2abzA1 ASN 8 HB3 -0.18 -0.02 0.14 -0.04 2.79 2.69 2abzA1 ASN 8 HD21 -0.05 0.02 -0.12 -0.04 7.03 6.84 2abzA1 ASN 8 HD22 -0.08 0.02 -0.05 -0.04 7.74 7.59 2abzA1 TYR 9 H 0.36 0.31 0.09 -0.55 8.29 8.51 2abzA1 TYR 9 HA 0.30 0.14 0.49 -0.75 4.56 4.74 2abzA1 TYR 9 HB2 0.27 0.02 0.04 -0.04 3.06 3.35 2abzA1 TYR 9 HB3 0.39 -0.04 0.06 -0.04 2.98 3.36 2abzA1 TYR 9 HD2 0.16 -0.01 -0.06 -0.04 7.15 7.19 2abzA1 TYR 9 HE2 -0.04 0.18 -0.06 -0.04 6.85 6.89 2abzA1 ALA 10 H 0.10 0.08 -0.27 -0.55 8.40 7.77 2abzA1 ALA 10 HA -0.02 0.09 0.65 -0.75 4.34 4.30 2abzA1 ALA 10 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2abzA1 THR 11 H -0.11 0.37 -0.60 -0.55 8.28 7.39 2abzA1 THR 11 HA -0.23 0.05 0.76 -0.75 4.39 4.21 2abzA1 THR 11 HB -0.15 -0.04 -0.30 -0.04 4.32 3.79 2abzA1 THR 11 HG23 -0.52 0.09 -0.17 -0.04 1.22 0.58 2abzA1 TYR 12 H -0.09 0.10 0.13 -0.55 8.29 7.88 2abzA1 TYR 12 HA -0.09 0.07 0.65 -0.75 4.56 4.44 2abzA1 TYR 12 HB2 0.11 -0.02 0.13 -0.04 3.06 3.24 2abzA1 TYR 12 HB3 -0.17 0.08 -0.01 -0.04 2.98 2.83 2abzA1 TYR 12 HD2 0.15 -0.01 0.02 -0.04 7.15 7.27 2abzA1 TYR 12 HE2 0.18 0.01 -0.27 -0.04 6.85 6.73 2abzA1 HIS 13 H 0.09 0.13 0.18 -0.55 8.41 8.27 2abzA1 HIS 13 HA -0.05 0.17 0.87 -0.75 4.63 4.87 2abzA1 HIS 13 HB2 0.04 -0.00 0.04 -0.04 3.26 3.30 2abzA1 HIS 13 HB3 0.01 -0.10 0.07 -0.04 3.20 3.14 2abzA1 HIS 13 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2abzA1 HIS 13 HE1 -0.69 -0.09 -0.02 -0.04 7.75 6.91 2abzA1 THR 14 H -0.05 0.08 0.17 -0.55 8.28 7.93 2abzA1 THR 14 HA -1.20 0.24 0.64 -0.75 4.39 3.32 2abzA1 THR 14 HB -0.40 -0.03 0.19 -0.04 4.32 4.05 2abzA1 THR 14 HG23 -0.27 0.06 0.05 -0.04 1.22 1.02 2abzA1 LEU 15 H -0.28 0.22 0.14 -0.55 8.37 7.90 2abzA1 LEU 15 HA 0.07 0.15 0.35 -0.75 4.35 4.15 2abzA1 LEU 15 HB2 0.16 0.05 0.08 -0.04 1.64 1.88 2abzA1 LEU 15 HB3 -0.13 0.00 0.10 -0.04 1.64 1.57 2abzA1 LEU 15 HG -0.64 0.02 0.06 -0.04 1.64 1.03 2abzA1 LEU 15 HD13 -0.15 0.03 0.00 -0.04 0.93 0.77 2abzA1 LEU 15 HD23 -1.03 0.03 -0.35 -0.04 0.89 -0.51 2abzA1 ASP 16 H -0.11 0.08 -0.10 -0.55 8.40 7.72 2abzA1 ASP 16 HA 0.01 0.15 0.49 -0.75 4.63 4.52 2abzA1 ASP 16 HB2 -0.03 -0.05 0.08 -0.04 2.71 2.67 2abzA1 ASP 16 HB3 0.02 0.08 -0.04 -0.04 2.70 2.72 2abzA1 GLU 17 H -0.00 0.03 -0.26 -0.55 8.60 7.82 2abzA1 GLU 17 HA 0.08 0.11 0.46 -0.75 4.29 4.19 2abzA1 GLU 17 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 2abzA1 GLU 17 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2abzA1 GLU 17 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 2abzA1 GLU 17 HG3 0.02 -0.09 0.03 -0.04 2.34 2.26 2abzA1 ILE 18 H 0.07 0.37 -0.23 -0.55 8.25 7.92 2abzA1 ILE 18 HA 0.06 0.07 0.33 -0.75 4.18 3.89 2abzA1 ILE 18 HB 0.06 0.05 0.05 -0.04 1.89 2.00 2abzA1 ILE 18 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.41 2abzA1 ILE 18 HG13 0.12 0.06 -0.05 -0.04 1.21 1.29 2abzA1 ILE 18 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 2abzA1 ILE 18 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2abzA1 TYR 19 H 0.20 0.35 -0.29 -0.55 8.29 8.00 2abzA1 TYR 19 HA 0.09 0.05 0.46 -0.75 4.56 4.40 2abzA1 TYR 19 HB2 0.11 0.03 0.20 -0.04 3.06 3.36 2abzA1 TYR 19 HB3 0.14 -0.00 -0.00 -0.04 2.98 3.07 2abzA1 TYR 19 HD2 0.18 -0.05 -0.11 -0.04 7.15 7.12 2abzA1 TYR 19 HE2 0.06 -0.02 0.02 -0.04 6.85 6.87 2abzA1 ASP 20 H 0.17 0.62 -0.07 -0.55 8.40 8.57 2abzA1 ASP 20 HA 0.05 0.03 0.53 -0.75 4.63 4.48 2abzA1 ASP 20 HB2 0.11 0.08 0.18 -0.04 2.71 3.04 2abzA1 ASP 20 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2abzA1 PHE 21 H 0.20 0.66 -0.11 -0.55 8.34 8.53 2abzA1 PHE 21 HA -0.16 -0.01 0.40 -0.75 4.62 4.09 2abzA1 PHE 21 HB2 -0.54 -0.04 0.07 -0.04 3.15 2.61 2abzA1 PHE 21 HB3 -0.18 0.10 0.18 -0.04 3.06 3.11 2abzA1 PHE 21 HD2 -0.79 0.04 -0.05 -0.04 7.28 6.43 2abzA1 PHE 21 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.15 2abzA1 PHE 21 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.14 2abzA1 MET 22 H 0.08 0.40 -0.34 -0.55 8.47 8.07 2abzA1 MET 22 HA -0.38 0.02 0.36 -0.75 4.52 3.76 2abzA1 MET 22 HB2 -0.14 0.19 0.11 -0.04 2.15 2.27 2abzA1 MET 22 HB3 -0.21 -0.04 -0.03 -0.04 2.03 1.71 2abzA1 MET 22 HG2 0.08 -0.04 -0.00 -0.04 2.63 2.63 2abzA1 MET 22 HG3 0.23 0.28 0.10 -0.04 2.56 3.13 2abzA1 MET 22 HE3 0.20 -0.02 -0.06 -0.04 2.10 2.18 2abzA1 ASP 23 H -0.13 0.39 -0.22 -0.55 8.40 7.89 2abzA1 ASP 23 HA -0.17 0.04 0.54 -0.75 4.63 4.28 2abzA1 ASP 23 HB2 -0.07 0.13 0.21 -0.04 2.71 2.94 2abzA1 ASP 23 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.56 2abzA1 LEU 24 H -0.16 0.53 -0.02 -0.55 8.37 8.18 2abzA1 LEU 24 HA -0.10 0.00 0.47 -0.75 4.35 3.97 2abzA1 LEU 24 HB2 -0.25 0.17 0.21 -0.04 1.64 1.73 2abzA1 LEU 24 HB3 -0.12 0.03 0.02 -0.04 1.64 1.52 2abzA1 LEU 24 HG -0.04 0.10 -0.03 -0.04 1.64 1.63 2abzA1 LEU 24 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2abzA1 LEU 24 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2abzA1 LEU 25 H -0.46 0.57 -0.11 -0.55 8.37 7.82 2abzA1 LEU 25 HA -0.14 0.02 0.34 -0.75 4.35 3.82 2abzA1 LEU 25 HB2 -0.87 0.05 0.07 -0.04 1.64 0.84 2abzA1 LEU 25 HB3 -0.39 0.06 0.00 -0.04 1.64 1.27 2abzA1 LEU 25 HG -0.15 0.02 -0.05 -0.04 1.64 1.42 2abzA1 LEU 25 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.65 2abzA1 LEU 25 HD23 -0.08 0.03 -0.19 -0.04 0.89 0.61 2abzA1 VAL 26 H -0.21 0.41 -0.26 -0.55 8.24 7.63 2abzA1 VAL 26 HA -0.13 0.16 0.41 -0.75 4.13 3.82 2abzA1 VAL 26 HB -0.15 0.03 0.16 -0.04 2.12 2.12 2abzA1 VAL 26 HG13 -0.11 0.03 -0.03 -0.04 0.97 0.83 2abzA1 VAL 26 HG23 -0.21 0.02 -0.13 -0.04 0.95 0.60 2abzA1 ALA 27 H -0.11 0.52 -0.15 -0.55 8.40 8.11 2abzA1 ALA 27 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 2abzA1 ALA 27 HB3 -0.07 0.00 0.13 -0.04 1.41 1.43 2abzA1 GLU 28 H -0.07 0.46 -0.15 -0.55 8.60 8.29 2abzA1 GLU 28 HA -0.15 -0.00 0.46 -0.75 4.29 3.84 2abzA1 GLU 28 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 2abzA1 GLU 28 HB3 -0.26 -0.07 0.05 -0.04 1.99 1.68 2abzA1 GLU 28 HG2 -0.07 -0.09 0.02 -0.04 2.34 2.17 2abzA1 GLU 28 HG3 -0.07 0.18 0.09 -0.04 2.34 2.50 2abzA1 HIS 29 H 0.00 0.37 -0.32 -0.55 8.41 7.92 2abzA1 HIS 29 HA -0.04 0.14 0.95 -0.75 4.63 4.92 2abzA1 HIS 29 HB2 -0.08 0.11 0.21 -0.04 3.26 3.47 2abzA1 HIS 29 HB3 -0.04 -0.14 0.21 -0.04 3.20 3.19 2abzA1 HIS 29 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 2abzA1 HIS 29 HE1 -0.04 -0.07 -0.08 -0.04 7.75 7.51 2abzA1 PRO 30 HA -0.06 0.24 0.40 -0.51 4.44 4.51 2abzA1 PRO 30 HB2 -0.04 -0.05 0.01 -0.04 2.28 2.16 2abzA1 PRO 30 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 2abzA1 PRO 30 HG2 -0.04 -0.07 0.07 -0.04 2.03 1.95 2abzA1 PRO 30 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2abzA1 PRO 30 HD2 -0.08 0.09 0.01 -0.04 3.68 3.66 2abzA1 PRO 30 HD3 -0.08 0.36 -0.30 -0.04 3.65 3.59 2abzA1 GLN 31 H -0.02 0.09 -0.18 -0.55 8.47 7.82 2abzA1 GLN 31 HA -0.04 0.13 0.56 -0.75 4.36 4.26 2abzA1 GLN 31 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 2abzA1 GLN 31 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 2abzA1 GLN 31 HG2 -0.02 -0.00 0.05 -0.04 2.40 2.38 2abzA1 GLN 31 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 2abzA1 GLN 31 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2abzA1 GLN 31 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 2abzA1 LEU 32 H -0.02 0.18 -0.27 -0.55 8.37 7.72 2abzA1 LEU 32 HA -0.12 0.41 1.02 -0.75 4.35 4.90 2abzA1 LEU 32 HB2 -0.04 -0.05 -0.00 -0.04 1.64 1.51 2abzA1 LEU 32 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 2abzA1 LEU 32 HG 0.07 -0.06 -0.15 -0.04 1.64 1.46 2abzA1 LEU 32 HD13 -0.42 0.03 -0.05 -0.04 0.93 0.45 2abzA1 LEU 32 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 2abzA1 VAL 33 H -0.10 0.62 0.26 -0.55 8.24 8.47 2abzA1 VAL 33 HA -0.40 0.47 1.30 -0.75 4.13 4.75 2abzA1 VAL 33 HB -1.24 -0.01 -0.00 -0.04 2.12 0.83 2abzA1 VAL 33 HG13 -0.13 0.00 -0.01 -0.04 0.97 0.80 2abzA1 VAL 33 HG23 -0.41 -0.04 -0.21 -0.04 0.95 0.24 2abzA1 SER 34 H -0.27 0.53 0.39 -0.55 8.46 8.56 2abzA1 SER 34 HA -0.13 0.16 0.81 -0.75 4.49 4.58 2abzA1 SER 34 HB2 -0.04 -0.05 0.02 -0.04 3.95 3.83 2abzA1 SER 34 HB3 -0.07 0.13 -0.02 -0.04 3.93 3.94 2abzA1 LYS 35 H -0.12 0.20 0.13 -0.55 8.42 8.07 2abzA1 LYS 35 HA -0.13 0.19 0.95 -0.75 4.32 4.57 2abzA1 LYS 35 HB2 -0.24 0.05 -0.02 -0.04 1.87 1.62 2abzA1 LYS 35 HB3 -0.22 -0.02 0.14 -0.04 1.79 1.65 2abzA1 LYS 35 HG2 -0.47 0.01 -0.25 -0.04 1.46 0.70 2abzA1 LYS 35 HG3 -0.35 -0.01 -0.09 -0.04 1.46 0.97 2abzA1 LYS 35 HD2 -1.08 -0.05 -0.09 -0.04 1.69 0.42 2abzA1 LYS 35 HD3 -0.43 0.02 -0.17 -0.04 1.68 1.06 2abzA1 LYS 35 HE2 -0.35 0.03 -0.04 -0.04 2.99 2.59 2abzA1 LYS 35 HE3 -0.79 -0.02 -0.12 -0.04 2.99 2.02 2abzA1 LEU 36 H 0.02 0.72 0.37 -0.55 8.37 8.93 2abzA1 LEU 36 HA 0.07 0.13 0.81 -0.75 4.35 4.61 2abzA1 LEU 36 HB2 0.09 0.00 0.12 -0.04 1.64 1.81 2abzA1 LEU 36 HB3 0.10 0.01 -0.05 -0.04 1.64 1.66 2abzA1 LEU 36 HG 0.16 0.03 -0.08 -0.04 1.64 1.71 2abzA1 LEU 36 HD13 0.06 -0.06 -0.40 -0.04 0.93 0.50 2abzA1 LEU 36 HD23 0.46 0.00 -0.08 -0.04 0.89 1.23 2abzA1 GLN 37 H 0.11 0.22 0.16 -0.55 8.47 8.41 2abzA1 GLN 37 HA 0.13 0.25 1.08 -0.75 4.36 5.06 2abzA1 GLN 37 HB2 0.26 0.02 0.02 -0.04 2.15 2.40 2abzA1 GLN 37 HB3 0.08 0.01 0.17 -0.04 2.02 2.24 2abzA1 GLN 37 HG2 -0.06 -0.08 -0.08 -0.04 2.40 2.15 2abzA1 GLN 37 HG3 -0.29 -0.04 -0.01 -0.04 2.39 2.01 2abzA1 GLN 37 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2abzA1 GLN 37 HE22 0.19 0.02 -0.03 -0.04 7.69 7.82 2abzA1 ILE 38 H -0.01 0.62 0.28 -0.55 8.25 8.59 2abzA1 ILE 38 HA 0.04 0.21 0.62 -0.75 4.18 4.29 2abzA1 ILE 38 HB -0.00 0.07 0.05 -0.04 1.89 1.97 2abzA1 ILE 38 HG12 0.01 0.06 -0.17 -0.04 1.49 1.35 2abzA1 ILE 38 HG13 0.01 -0.03 -0.25 -0.04 1.21 0.90 2abzA1 ILE 38 HG23 -0.31 0.01 -0.20 -0.04 0.93 0.39 2abzA1 ILE 38 HD13 0.09 -0.01 -0.29 -0.04 0.88 0.63 2abzA1 GLY 39 H -0.03 0.23 0.09 -0.55 8.43 8.17 2abzA1 GLY 39 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2abzA1 GLY 39 HA3 -0.00 0.10 0.51 -0.51 4.01 4.10 2abzA1 ARG 40 H -0.01 0.24 0.15 -0.55 8.46 8.28 2abzA1 ARG 40 HA -0.04 0.25 0.87 -0.75 4.34 4.68 2abzA1 ARG 40 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.86 2abzA1 ARG 40 HB3 -0.01 0.02 -0.12 -0.04 1.80 1.64 2abzA1 ARG 40 HG2 -0.03 0.05 -0.36 -0.04 1.67 1.29 2abzA1 ARG 40 HG3 -0.03 -0.05 -0.26 -0.04 1.67 1.29 2abzA1 ARG 40 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2abzA1 ARG 40 HD3 -0.01 0.07 -0.04 -0.04 3.22 3.20 2abzA1 SER 41 H 0.01 0.79 0.11 -0.55 8.46 8.84 2abzA1 SER 41 HA 0.05 0.05 0.40 -0.75 4.49 4.24 2abzA1 SER 41 HB2 0.10 -0.18 0.20 -0.04 3.95 4.03 2abzA1 SER 41 HB3 0.07 0.23 0.08 -0.04 3.93 4.26 2abzA1 TYR 42 H 0.18 0.02 0.21 -0.55 8.29 8.15 2abzA1 TYR 42 HA 0.00 0.20 0.46 -0.75 4.56 4.47 2abzA1 TYR 42 HB2 0.01 -0.08 0.21 -0.04 3.06 3.16 2abzA1 TYR 42 HB3 0.02 -0.11 0.09 -0.04 2.98 2.94 2abzA1 TYR 42 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 2abzA1 TYR 42 HE2 0.00 0.12 0.05 -0.04 6.85 6.98 2abzA1 GLU 43 H 0.12 -0.10 -0.19 -0.55 8.60 7.89 2abzA1 GLU 43 HA -0.06 0.28 0.62 -0.75 4.29 4.37 2abzA1 GLU 43 HB2 0.08 -0.13 0.05 -0.04 2.09 2.05 2abzA1 GLU 43 HB3 0.04 0.11 0.14 -0.04 1.99 2.24 2abzA1 GLU 43 HG2 0.12 0.14 -0.05 -0.04 2.34 2.50 2abzA1 GLU 43 HG3 0.24 -0.19 -0.10 -0.04 2.34 2.25 2abzA1 GLY 44 H -0.00 0.36 -0.68 -0.55 8.43 7.56 2abzA1 GLY 44 HA2 -0.02 0.10 0.16 -0.51 4.01 3.74 2abzA1 GLY 44 HA3 -0.02 0.14 0.28 -0.51 4.01 3.91 2abzA1 ARG 45 H 0.04 -0.15 -0.30 -0.55 8.46 7.50 2abzA1 ARG 45 HA 0.05 0.23 0.58 -0.75 4.34 4.45 2abzA1 ARG 45 HB2 0.08 -0.24 0.01 -0.04 1.90 1.70 2abzA1 ARG 45 HB3 0.12 0.17 -0.01 -0.04 1.80 2.03 2abzA1 ARG 45 HG2 0.06 0.11 -0.04 -0.04 1.67 1.76 2abzA1 ARG 45 HG3 0.05 0.01 -0.17 -0.04 1.67 1.52 2abzA1 ARG 45 HD2 0.09 -0.21 -0.26 -0.04 3.22 2.80 2abzA1 ARG 45 HD3 0.06 0.04 -0.10 -0.04 3.22 3.18 2abzA1 PRO 46 HA -0.17 0.17 0.68 -0.51 4.44 4.61 2abzA1 PRO 46 HB2 -1.17 0.04 -0.05 -0.04 2.28 1.05 2abzA1 PRO 46 HB3 -0.22 0.07 0.10 -0.04 2.02 1.92 2abzA1 PRO 46 HG2 -0.10 -0.02 0.08 -0.04 2.03 1.95 2abzA1 PRO 46 HG3 0.03 0.07 0.07 -0.04 2.03 2.17 2abzA1 PRO 46 HD2 0.15 0.00 0.23 -0.04 3.68 4.02 2abzA1 PRO 46 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 2abzA1 ILE 47 H -0.21 0.70 0.34 -0.55 8.25 8.53 2abzA1 ILE 47 HA -0.06 0.12 0.82 -0.75 4.18 4.31 2abzA1 ILE 47 HB -0.04 -0.05 0.05 -0.04 1.89 1.80 2abzA1 ILE 47 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2abzA1 ILE 47 HG13 -0.01 0.02 -0.35 -0.04 1.21 0.83 2abzA1 ILE 47 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 2abzA1 ILE 47 HD13 0.01 -0.04 -0.39 -0.04 0.88 0.42 2abzA1 TYR 48 H -0.05 0.17 0.11 -0.55 8.29 7.98 2abzA1 TYR 48 HA -0.08 0.34 1.04 -0.75 4.56 5.10 2abzA1 TYR 48 HB2 -0.29 -0.09 0.06 -0.04 3.06 2.70 2abzA1 TYR 48 HB3 -0.16 0.08 -0.11 -0.04 2.98 2.74 2abzA1 TYR 48 HD2 -0.88 0.09 -0.15 -0.04 7.15 6.17 2abzA1 TYR 48 HE2 -0.30 -0.01 -0.09 -0.04 6.85 6.41 2abzA1 VAL 49 H 0.11 0.81 0.37 -0.55 8.24 8.98 2abzA1 VAL 49 HA 0.04 0.15 0.87 -0.75 4.13 4.43 2abzA1 VAL 49 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 2abzA1 VAL 49 HG13 0.23 -0.00 -0.32 -0.04 0.97 0.84 2abzA1 VAL 49 HG23 0.10 -0.02 -0.23 -0.04 0.95 0.76 2abzA1 LEU 50 H 0.05 0.78 0.35 -0.55 8.37 9.00 2abzA1 LEU 50 HA -0.11 0.22 1.08 -0.75 4.35 4.79 2abzA1 LEU 50 HB2 0.17 -0.03 0.24 -0.04 1.64 1.98 2abzA1 LEU 50 HB3 -0.32 0.09 0.00 -0.04 1.64 1.38 2abzA1 LEU 50 HG -0.01 -0.10 -0.03 -0.04 1.64 1.46 2abzA1 LEU 50 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 2abzA1 LEU 50 HD23 -0.21 0.02 -0.06 -0.04 0.89 0.60 2abzA1 LYS 51 H -0.17 0.74 0.41 -0.55 8.42 8.85 2abzA1 LYS 51 HA -0.39 0.19 0.95 -0.75 4.32 4.31 2abzA1 LYS 51 HB2 0.12 -0.08 0.03 -0.04 1.87 1.90 2abzA1 LYS 51 HB3 -0.09 -0.05 0.19 -0.04 1.79 1.79 2abzA1 LYS 51 HG2 -0.28 0.09 -0.27 -0.04 1.46 0.95 2abzA1 LYS 51 HG3 -0.84 -0.02 -0.07 -0.04 1.46 0.49 2abzA1 LYS 51 HD2 0.29 -0.06 -0.07 -0.04 1.69 1.81 2abzA1 LYS 51 HD3 0.03 0.02 -0.09 -0.04 1.68 1.59 2abzA1 LYS 51 HE2 0.04 0.05 -0.12 -0.04 2.99 2.93 2abzA1 LYS 51 HE3 0.44 -0.02 -0.09 -0.04 2.99 3.28 2abzA1 PHE 52 H -0.09 0.73 0.39 -0.55 8.34 8.82 2abzA1 PHE 52 HA -0.13 0.35 0.99 -0.75 4.62 5.09 2abzA1 PHE 52 HB2 -0.12 -0.10 0.25 -0.04 3.15 3.14 2abzA1 PHE 52 HB3 -0.13 0.03 0.04 -0.04 3.06 2.96 2abzA1 PHE 52 HD2 0.04 0.11 -0.11 -0.04 7.28 7.27 2abzA1 PHE 52 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.32 2abzA1 PHE 52 HZ -0.02 -0.09 -0.01 -0.04 7.32 7.16 2abzA1 SER 53 H -0.11 0.85 0.37 -0.55 8.46 9.02 2abzA1 SER 53 HA -0.11 0.17 0.89 -0.75 4.49 4.69 2abzA1 SER 53 HB2 -0.10 -0.05 -0.24 -0.04 3.95 3.52 2abzA1 SER 53 HB3 -0.08 0.04 -0.06 -0.04 3.93 3.79 2abzA1 THR 54 H -0.11 0.31 0.17 -0.55 8.28 8.11 2abzA1 THR 54 HA -0.13 0.26 0.95 -0.75 4.39 4.72 2abzA1 THR 54 HB -0.05 -0.08 0.20 -0.04 4.32 4.34 2abzA1 THR 54 HG23 -0.43 -0.01 -0.13 -0.04 1.22 0.60 2abzA1 GLY 55 H -0.05 0.09 -0.04 -0.55 8.43 7.89 2abzA1 GLY 55 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 2abzA1 GLY 55 HA3 -0.02 0.12 0.91 -0.51 4.01 4.51 2abzA1 GLY 56 H -0.00 0.07 0.13 -0.55 8.43 8.07 2abzA1 GLY 56 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 2abzA1 GLY 56 HA3 0.00 0.17 0.52 -0.51 4.01 4.19 2abzA1 SER 57 H -0.00 0.27 0.11 -0.55 8.46 8.30 2abzA1 SER 57 HA 0.00 0.13 0.69 -0.75 4.49 4.56 2abzA1 SER 57 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.81 2abzA1 SER 57 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2abzA1 ASN 58 H -0.03 0.13 0.05 -0.55 8.53 8.13 2abzA1 ASN 58 HA -0.22 0.02 0.29 -0.75 4.76 4.09 2abzA1 ASN 58 HB2 -0.12 -0.07 -0.05 -0.04 2.88 2.59 2abzA1 ASN 58 HB3 -0.07 0.12 -0.02 -0.04 2.79 2.78 2abzA1 ASN 58 HD21 -0.45 0.23 0.00 -0.04 7.03 6.78 2abzA1 ASN 58 HD22 -0.62 -0.13 0.07 -0.04 7.74 7.01 2abzA1 ARG 59 H 0.03 -0.04 -0.35 -0.55 8.46 7.54 2abzA1 ARG 59 HA 0.02 0.10 0.36 -0.75 4.34 4.07 2abzA1 ARG 59 HB2 0.05 -0.11 -0.05 -0.04 1.90 1.75 2abzA1 ARG 59 HB3 0.03 0.16 -0.07 -0.04 1.80 1.88 2abzA1 ARG 59 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2abzA1 ARG 59 HG3 0.01 -0.18 -0.06 -0.04 1.67 1.40 2abzA1 ARG 59 HD2 -0.00 0.04 -0.25 -0.04 3.22 2.97 2abzA1 ARG 59 HD3 -0.00 0.11 -0.52 -0.04 3.22 2.77 2abzA1 PRO 60 HA 0.07 0.26 0.61 -0.51 4.44 4.87 2abzA1 PRO 60 HB2 0.05 -0.00 0.10 -0.04 2.28 2.39 2abzA1 PRO 60 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 2abzA1 PRO 60 HG2 0.03 0.03 0.15 -0.04 2.03 2.20 2abzA1 PRO 60 HG3 0.04 0.01 0.15 -0.04 2.03 2.19 2abzA1 PRO 60 HD2 0.02 0.30 0.33 -0.04 3.68 4.30 2abzA1 PRO 60 HD3 0.02 0.09 0.27 -0.04 3.65 3.99 2abzA1 ALA 61 H 0.00 0.37 0.50 -0.55 8.40 8.72 2abzA1 ALA 61 HA 0.08 0.31 1.06 -0.75 4.34 5.05 2abzA1 ALA 61 HB3 -0.54 -0.00 -0.06 -0.04 1.41 0.77 2abzA1 ILE 62 H 0.26 0.76 0.43 -0.55 8.25 9.15 2abzA1 ILE 62 HA 0.45 0.10 1.03 -0.75 4.18 5.01 2abzA1 ILE 62 HB 0.19 0.03 0.18 -0.04 1.89 2.25 2abzA1 ILE 62 HG12 0.20 -0.03 -0.03 -0.04 1.49 1.58 2abzA1 ILE 62 HG13 0.20 0.00 -0.26 -0.04 1.21 1.11 2abzA1 ILE 62 HG23 0.24 -0.03 -0.23 -0.04 0.93 0.86 2abzA1 ILE 62 HD13 0.07 0.03 -0.10 -0.04 0.88 0.84 2abzA1 TRP 63 H 0.64 0.80 0.33 -0.55 7.97 9.20 2abzA1 TRP 63 HA 0.37 0.24 1.06 -0.75 4.62 5.54 2abzA1 TRP 63 HB2 -0.43 0.02 0.05 -0.04 3.23 2.83 2abzA1 TRP 63 HB3 -0.16 0.00 0.28 -0.04 3.23 3.31 2abzA1 TRP 63 HD1 -1.55 -0.13 -0.22 -0.04 7.22 5.27 2abzA1 TRP 63 HE1 -0.32 -0.10 -0.14 -0.04 10.20 9.59 2abzA1 TRP 63 HE3 0.14 0.05 -0.04 -0.04 7.59 7.69 2abzA1 TRP 63 HZ2 0.10 -0.06 -0.06 -0.04 7.44 7.38 2abzA1 TRP 63 HZ3 -0.02 0.02 -0.11 -0.04 7.13 6.98 2abzA1 TRP 63 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.04 2abzA1 ILE 64 H -0.53 0.87 0.40 -0.55 8.25 8.44 2abzA1 ILE 64 HA -0.14 0.28 1.04 -0.75 4.18 4.61 2abzA1 ILE 64 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 2abzA1 ILE 64 HG12 0.18 0.02 -0.19 -0.04 1.49 1.46 2abzA1 ILE 64 HG13 0.13 -0.01 -0.44 -0.04 1.21 0.85 2abzA1 ILE 64 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 2abzA1 ILE 64 HD13 0.34 -0.00 -0.14 -0.04 0.88 1.04 2abzA1 ASP 65 H -0.10 0.73 0.40 -0.55 8.40 8.89 2abzA1 ASP 65 HA -0.18 0.30 1.16 -0.75 4.63 5.15 2abzA1 ASP 65 HB2 0.27 0.01 0.08 -0.04 2.71 3.03 2abzA1 ASP 65 HB3 0.47 0.01 -0.04 -0.04 2.70 3.11 2abzA1 LEU 66 H -0.02 0.73 0.31 -0.55 8.37 8.85 2abzA1 LEU 66 HA -0.00 0.15 0.92 -0.75 4.35 4.66 2abzA1 LEU 66 HB2 -0.06 0.17 0.07 -0.04 1.64 1.78 2abzA1 LEU 66 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.45 2abzA1 LEU 66 HG -0.04 -0.01 -0.46 -0.04 1.64 1.08 2abzA1 LEU 66 HD13 -0.07 0.02 -0.24 -0.04 0.93 0.60 2abzA1 LEU 66 HD23 -0.24 -0.00 -0.05 -0.04 0.89 0.56 2abzA1 GLY 67 H -0.01 0.25 0.18 -0.55 8.43 8.31 2abzA1 GLY 67 HA2 0.05 0.16 0.28 -0.51 4.01 3.99 2abzA1 GLY 67 HA3 -0.03 0.09 0.33 -0.51 4.01 3.88 2abzA1 ILE 68 H -0.08 0.16 -0.23 -0.55 8.25 7.56 2abzA1 ILE 68 HA 0.08 0.06 0.50 -0.75 4.18 4.07 2abzA1 ILE 68 HB 0.08 0.05 -0.07 -0.04 1.89 1.91 2abzA1 ILE 68 HG12 0.07 -0.13 -0.20 -0.04 1.49 1.18 2abzA1 ILE 68 HG13 0.15 0.03 -0.06 -0.04 1.21 1.29 2abzA1 ILE 68 HG23 -0.41 0.01 -0.14 -0.04 0.93 0.35 2abzA1 ILE 68 HD13 0.47 0.03 -0.16 -0.04 0.88 1.17 2abzA1 HIS 69 H -0.04 0.07 -0.07 -0.55 8.41 7.83 2abzA1 HIS 69 HA 0.07 0.44 0.92 -0.75 4.63 5.31 2abzA1 HIS 69 HB2 0.05 -0.05 0.20 -0.04 3.26 3.42 2abzA1 HIS 69 HB3 0.02 0.03 0.07 -0.04 3.20 3.27 2abzA1 HIS 69 HD2 0.06 0.19 0.01 -0.04 6.97 7.18 2abzA1 HIS 69 HE1 0.29 0.06 -0.07 -0.04 7.75 7.99 2abzA1 SER 70 H 0.22 0.40 0.08 -0.55 8.46 8.62 2abzA1 SER 70 HA 0.34 0.01 -0.11 -0.75 4.49 3.97 2abzA1 SER 70 HB2 0.49 0.06 -0.54 -0.04 3.95 3.92 2abzA1 SER 70 HB3 0.39 -0.08 -0.20 -0.04 3.93 4.00 2abzA1 ARG 71 H 0.10 0.19 -0.03 -0.55 8.46 8.16 2abzA1 ARG 71 HA 0.03 0.18 0.44 -0.75 4.34 4.24 2abzA1 ARG 71 HB2 -0.27 -0.02 0.19 -0.04 1.90 1.76 2abzA1 ARG 71 HB3 -0.12 0.08 -0.11 -0.04 1.80 1.61 2abzA1 ARG 71 HG2 -0.28 -0.09 -0.16 -0.04 1.67 1.10 2abzA1 ARG 71 HG3 -0.65 -0.05 -0.26 -0.04 1.67 0.68 2abzA1 ARG 71 HD2 -1.00 -0.07 -0.04 -0.04 3.22 2.06 2abzA1 ARG 71 HD3 -0.41 0.26 -0.31 -0.04 3.22 2.73 2abzA1 GLU 72 H 0.23 0.45 -0.39 -0.55 8.60 8.34 2abzA1 GLU 72 HA 0.37 0.11 0.66 -0.75 4.29 4.68 2abzA1 GLU 72 HB2 0.22 0.06 0.30 -0.04 2.09 2.62 2abzA1 GLU 72 HB3 0.29 -0.13 0.20 -0.04 1.99 2.31 2abzA1 GLU 72 HG2 0.50 0.16 0.06 -0.04 2.34 3.01 2abzA1 GLU 72 HG3 0.14 -0.05 -0.02 -0.04 2.34 2.37 2abzA1 TRP 73 H 0.38 0.66 0.04 -0.55 7.97 8.51 2abzA1 TRP 73 HA 0.19 0.03 0.27 -0.75 4.62 4.35 2abzA1 TRP 73 HB2 -0.21 0.17 0.18 -0.04 3.23 3.33 2abzA1 TRP 73 HB3 -0.38 -0.06 -0.01 -0.04 3.23 2.74 2abzA1 TRP 73 HD1 0.20 0.12 -0.01 -0.04 7.22 7.48 2abzA1 TRP 73 HE1 -0.14 -0.01 -0.02 -0.04 10.20 9.98 2abzA1 TRP 73 HE3 -1.19 -0.04 -0.00 -0.04 7.59 6.31 2abzA1 TRP 73 HZ2 -1.10 0.00 -0.35 -0.04 7.44 5.95 2abzA1 TRP 73 HZ3 -0.19 -0.04 -0.03 -0.04 7.13 6.84 2abzA1 TRP 73 HH2 -0.48 0.01 -0.04 -0.04 7.19 6.65 2abzA1 ILE 74 H 0.35 0.20 -0.15 -0.55 8.25 8.10 2abzA1 ILE 74 HA 0.39 0.08 0.43 -0.75 4.18 4.33 2abzA1 ILE 74 HB 0.26 0.06 0.04 -0.04 1.89 2.21 2abzA1 ILE 74 HG12 0.13 -0.02 -0.03 -0.04 1.49 1.53 2abzA1 ILE 74 HG13 0.10 -0.02 -0.10 -0.04 1.21 1.15 2abzA1 ILE 74 HG23 0.21 0.02 -0.11 -0.04 0.93 1.01 2abzA1 ILE 74 HD13 0.10 0.02 -0.02 -0.04 0.88 0.94 2abzA1 THR 75 H 0.21 0.45 -0.29 -0.55 8.28 8.11 2abzA1 THR 75 HA 0.02 0.07 0.32 -0.75 4.39 4.04 2abzA1 THR 75 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2abzA1 THR 75 HG23 0.14 0.02 -0.19 -0.04 1.22 1.15 2abzA1 GLN 76 H 0.08 0.24 -0.05 -0.55 8.47 8.19 2abzA1 GLN 76 HA -0.10 0.21 0.44 -0.75 4.36 4.15 2abzA1 GLN 76 HB2 -0.14 0.06 0.12 -0.04 2.15 2.15 2abzA1 GLN 76 HB3 -0.32 -0.03 -0.03 -0.04 2.02 1.59 2abzA1 GLN 76 HG2 -0.93 -0.05 -0.01 -0.04 2.40 1.37 2abzA1 GLN 76 HG3 -0.23 0.14 0.01 -0.04 2.39 2.27 2abzA1 GLN 76 HE21 0.34 0.26 -0.06 -0.04 6.97 7.47 2abzA1 GLN 76 HE22 -0.12 -0.07 -0.01 -0.04 7.69 7.45 2abzA1 ALA 77 H 0.13 0.48 -0.08 -0.55 8.40 8.39 2abzA1 ALA 77 HA 0.08 0.03 0.50 -0.75 4.34 4.20 2abzA1 ALA 77 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 2abzA1 THR 78 H -0.00 0.69 -0.06 -0.55 8.28 8.37 2abzA1 THR 78 HA -0.07 0.02 0.55 -0.75 4.39 4.13 2abzA1 THR 78 HB -0.22 0.09 0.11 -0.04 4.32 4.26 2abzA1 THR 78 HG23 -0.70 -0.03 -0.09 -0.04 1.22 0.36 2abzA1 GLY 79 H -0.14 0.40 -0.39 -0.55 8.43 7.75 2abzA1 GLY 79 HA2 -0.29 0.02 0.37 -0.51 4.01 3.60 2abzA1 GLY 79 HA3 -0.13 0.06 0.28 -0.51 4.01 3.71 2abzA1 VAL 80 H -0.07 0.42 -0.15 -0.55 8.24 7.89 2abzA1 VAL 80 HA -0.25 0.03 0.46 -0.75 4.13 3.61 2abzA1 VAL 80 HB -0.06 0.16 0.21 -0.04 2.12 2.39 2abzA1 VAL 80 HG13 -0.82 -0.01 -0.14 -0.04 0.97 -0.04 2abzA1 VAL 80 HG23 -0.26 0.02 0.01 -0.04 0.95 0.68 2abzA1 TRP 81 H 0.20 0.45 -0.14 -0.55 7.97 7.93 2abzA1 TRP 81 HA -0.08 0.03 0.40 -0.75 4.62 4.21 2abzA1 TRP 81 HB2 0.03 0.08 0.11 -0.04 3.23 3.41 2abzA1 TRP 81 HB3 -0.04 0.07 0.14 -0.04 3.23 3.36 2abzA1 TRP 81 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.09 2abzA1 TRP 81 HE1 -0.11 0.00 -0.03 -0.04 10.20 10.02 2abzA1 TRP 81 HE3 0.15 0.09 -0.36 -0.04 7.59 7.43 2abzA1 TRP 81 HZ2 -0.07 0.02 -0.05 -0.04 7.44 7.30 2abzA1 TRP 81 HZ3 -0.34 0.02 -0.13 -0.04 7.13 6.64 2abzA1 TRP 81 HH2 -0.10 0.03 -0.05 -0.04 7.19 7.03 2abzA1 PHE 82 H 0.24 0.66 -0.12 -0.55 8.34 8.56 2abzA1 PHE 82 HA -0.55 -0.02 0.37 -0.75 4.62 3.67 2abzA1 PHE 82 HB2 -0.26 0.10 0.14 -0.04 3.15 3.09 2abzA1 PHE 82 HB3 -0.92 -0.02 -0.13 -0.04 3.06 1.94 2abzA1 PHE 82 HD2 0.20 -0.04 -0.06 -0.04 7.28 7.34 2abzA1 PHE 82 HE2 0.13 0.07 -0.04 -0.04 7.38 7.50 2abzA1 PHE 82 HZ 0.04 -0.03 -0.32 -0.04 7.32 6.96 2abzA1 ALA 83 H -0.17 0.44 -0.35 -0.55 8.40 7.78 2abzA1 ALA 83 HA -0.41 0.01 0.32 -0.75 4.34 3.50 2abzA1 ALA 83 HB3 0.26 0.04 0.07 -0.04 1.41 1.74 2abzA1 LYS 84 H -0.10 0.39 -0.12 -0.55 8.42 8.04 2abzA1 LYS 84 HA -0.16 0.04 0.46 -0.75 4.32 3.90 2abzA1 LYS 84 HB2 0.07 0.01 0.09 -0.04 1.87 1.99 2abzA1 LYS 84 HB3 -0.67 0.07 0.16 -0.04 1.79 1.31 2abzA1 LYS 84 HG2 -0.61 0.02 -0.03 -0.04 1.46 0.80 2abzA1 LYS 84 HG3 -0.51 -0.03 -0.22 -0.04 1.46 0.66 2abzA1 LYS 84 HD2 -0.15 -0.04 -0.00 -0.04 1.69 1.46 2abzA1 LYS 84 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.63 2abzA1 LYS 84 HE2 0.03 0.16 -0.17 -0.04 2.99 2.97 2abzA1 LYS 84 HE3 -0.10 -0.03 -0.10 -0.04 2.99 2.72 2abzA1 LYS 85 H -0.96 0.70 -0.01 -0.55 8.42 7.59 2abzA1 LYS 85 HA -0.81 -0.03 0.38 -0.75 4.32 3.10 2abzA1 LYS 85 HB2 -2.04 0.02 0.05 -0.04 1.87 -0.14 2abzA1 LYS 85 HB3 -1.29 0.12 0.12 -0.04 1.79 0.69 2abzA1 LYS 85 HG2 -1.80 -0.03 -0.07 -0.04 1.46 -0.48 2abzA1 LYS 85 HG3 -1.38 -0.02 -0.21 -0.04 1.46 -0.20 2abzA1 LYS 85 HD2 -0.63 -0.03 0.04 -0.04 1.69 1.03 2abzA1 LYS 85 HD3 -1.03 -0.00 -0.02 -0.04 1.68 0.59 2abzA1 LYS 85 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2abzA1 LYS 85 HE3 -0.13 -0.03 -0.05 -0.04 2.99 2.74 2abzA1 PHE 86 H -0.76 0.68 -0.22 -0.55 8.34 7.49 2abzA1 PHE 86 HA -0.63 -0.06 0.36 -0.75 4.62 3.53 2abzA1 PHE 86 HB2 -0.70 0.20 0.09 -0.04 3.15 2.70 2abzA1 PHE 86 HB3 -0.35 -0.03 -0.02 -0.04 3.06 2.61 2abzA1 PHE 86 HD2 -1.90 -0.04 -0.09 -0.04 7.28 5.20 2abzA1 PHE 86 HE2 -0.58 -0.06 -0.11 -0.04 7.38 6.59 2abzA1 PHE 86 HZ -0.08 -0.06 -0.12 -0.04 7.32 7.01 2abzA1 THR 87 H -0.15 0.42 -0.20 -0.55 8.28 7.80 2abzA1 THR 87 HA -0.01 0.06 0.51 -0.75 4.39 4.19 2abzA1 THR 87 HB -1.14 -0.03 0.06 -0.04 4.32 3.17 2abzA1 THR 87 HG23 -0.16 0.04 0.03 -0.04 1.22 1.08 2abzA1 GLU 88 H -0.22 0.44 -0.10 -0.55 8.60 8.17 2abzA1 GLU 88 HA -0.05 0.06 0.56 -0.75 4.29 4.11 2abzA1 GLU 88 HB2 -0.31 0.05 0.12 -0.04 2.09 1.91 2abzA1 GLU 88 HB3 -0.15 -0.07 -0.03 -0.04 1.99 1.69 2abzA1 GLU 88 HG2 -0.27 0.10 -0.14 -0.04 2.34 1.99 2abzA1 GLU 88 HG3 -0.27 -0.08 -0.08 -0.04 2.34 1.87 2abzA1 ASP 89 H -0.07 0.48 -0.15 -0.55 8.40 8.12 2abzA1 ASP 89 HA 0.04 0.08 0.55 -0.75 4.63 4.55 2abzA1 ASP 89 HB2 -0.24 0.23 0.06 -0.04 2.71 2.73 2abzA1 ASP 89 HB3 0.19 -0.15 -0.00 -0.04 2.70 2.69 2abzA1 TYR 90 H 0.32 0.42 -0.14 -0.55 8.29 8.34 2abzA1 TYR 90 HA 0.10 -0.06 0.54 -0.75 4.56 4.39 2abzA1 TYR 90 HB2 0.06 0.06 0.08 -0.04 3.06 3.22 2abzA1 TYR 90 HB3 0.07 0.08 0.09 -0.04 2.98 3.17 2abzA1 TYR 90 HD2 -0.15 -0.00 -0.11 -0.04 7.15 6.85 2abzA1 TYR 90 HE2 -0.07 0.04 -0.07 -0.04 6.85 6.71 2abzA1 GLY 91 H -0.69 0.09 0.13 -0.55 8.43 7.42 2abzA1 GLY 91 HA2 -0.41 -0.02 0.27 -0.51 4.01 3.34 2abzA1 GLY 91 HA3 -0.27 0.14 0.52 -0.51 4.01 3.89 2abzA1 GLN 92 H -0.04 0.30 -0.44 -0.55 8.47 7.74 2abzA1 GLN 92 HA -0.03 0.16 0.81 -0.75 4.36 4.56 2abzA1 GLN 92 HB2 0.03 -0.02 0.09 -0.04 2.15 2.20 2abzA1 GLN 92 HB3 0.01 -0.09 -0.01 -0.04 2.02 1.89 2abzA1 GLN 92 HG2 -0.00 0.06 -0.44 -0.04 2.40 1.98 2abzA1 GLN 92 HG3 0.01 0.14 -0.02 -0.04 2.39 2.47 2abzA1 GLN 92 HE21 -0.00 -0.09 -0.01 -0.04 6.97 6.83 2abzA1 GLN 92 HE22 0.00 0.06 -0.10 -0.04 7.69 7.61 2abzA1 ASP 93 H 0.08 0.48 0.22 -0.55 8.40 8.64 2abzA1 ASP 93 HA 0.05 0.17 0.69 -0.75 4.63 4.79 2abzA1 ASP 93 HB2 0.12 0.07 0.13 -0.04 2.71 3.00 2abzA1 ASP 93 HB3 0.24 0.01 0.18 -0.04 2.70 3.09 2abzA1 PRO 94 HA -0.03 0.11 0.35 -0.51 4.44 4.36 2abzA1 PRO 94 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2abzA1 PRO 94 HB3 -0.02 0.06 0.06 -0.04 2.02 2.09 2abzA1 PRO 94 HG2 -0.00 0.03 0.10 -0.04 2.03 2.10 2abzA1 PRO 94 HG3 -0.01 0.13 0.08 -0.04 2.03 2.19 2abzA1 PRO 94 HD2 0.02 0.00 0.23 -0.04 3.68 3.89 2abzA1 PRO 94 HD3 0.01 0.37 0.39 -0.04 3.65 4.38 2abzA1 SER 95 H 0.03 0.13 -0.12 -0.55 8.46 7.95 2abzA1 SER 95 HA 0.00 0.14 0.38 -0.75 4.49 4.25 2abzA1 SER 95 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 2abzA1 SER 95 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 2abzA1 PHE 96 H 0.21 0.07 -0.17 -0.55 8.34 7.90 2abzA1 PHE 96 HA 0.02 0.08 0.44 -0.75 4.62 4.40 2abzA1 PHE 96 HB2 0.19 -0.03 0.03 -0.04 3.15 3.30 2abzA1 PHE 96 HB3 0.12 0.07 0.01 -0.04 3.06 3.22 2abzA1 PHE 96 HD2 0.11 -0.00 -0.26 -0.04 7.28 7.09 2abzA1 PHE 96 HE2 -0.19 0.19 0.01 -0.04 7.38 7.35 2abzA1 PHE 96 HZ -0.71 0.01 -0.02 -0.04 7.32 6.55 2abzA1 THR 97 H 0.05 0.57 -0.17 -0.55 8.28 8.18 2abzA1 THR 97 HA -0.13 0.01 0.51 -0.75 4.39 4.03 2abzA1 THR 97 HB -0.11 0.11 0.07 -0.04 4.32 4.35 2abzA1 THR 97 HG23 -0.39 0.02 -0.07 -0.04 1.22 0.73 2abzA1 ALA 98 H -0.04 0.49 -0.22 -0.55 8.40 8.08 2abzA1 ALA 98 HA -0.03 0.02 0.40 -0.75 4.34 3.97 2abzA1 ALA 98 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2abzA1 ILE 99 H -0.06 0.40 -0.16 -0.55 8.25 7.88 2abzA1 ILE 99 HA -0.05 0.04 0.43 -0.75 4.18 3.84 2abzA1 ILE 99 HB -0.14 0.11 0.16 -0.04 1.89 1.98 2abzA1 ILE 99 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.34 2abzA1 ILE 99 HG13 -0.02 0.12 0.03 -0.04 1.21 1.30 2abzA1 ILE 99 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 2abzA1 ILE 99 HD13 0.06 -0.06 -0.16 -0.04 0.88 0.69 2abzA1 LEU 100 H -0.27 0.49 -0.11 -0.55 8.37 7.94 2abzA1 LEU 100 HA -0.18 0.27 0.40 -0.75 4.35 4.08 2abzA1 LEU 100 HB2 -0.59 0.05 0.10 -0.04 1.64 1.16 2abzA1 LEU 100 HB3 -0.19 -0.00 -0.03 -0.04 1.64 1.38 2abzA1 LEU 100 HG -0.35 -0.02 -0.09 -0.04 1.64 1.13 2abzA1 LEU 100 HD13 -0.21 0.06 -0.05 -0.04 0.93 0.69 2abzA1 LEU 100 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.28 2abzA1 ASP 101 H -0.01 0.35 -0.33 -0.55 8.40 7.87 2abzA1 ASP 101 HA 0.02 0.05 0.67 -0.75 4.63 4.62 2abzA1 ASP 101 HB2 0.01 0.08 0.11 -0.04 2.71 2.86 2abzA1 ASP 101 HB3 0.02 -0.08 0.05 -0.04 2.70 2.65 2abzA1 SER 102 H -0.03 0.32 -0.23 -0.55 8.46 7.98 2abzA1 SER 102 HA -0.01 0.11 0.89 -0.75 4.49 4.72 2abzA1 SER 102 HB2 -0.02 0.14 0.14 -0.04 3.95 4.18 2abzA1 SER 102 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2abzA1 MET 103 H -0.04 0.29 0.09 -0.55 8.47 8.27 2abzA1 MET 103 HA 0.02 0.25 0.91 -0.75 4.52 4.95 2abzA1 MET 103 HB2 -0.02 -0.04 -0.07 -0.04 2.15 1.98 2abzA1 MET 103 HB3 0.03 0.02 0.03 -0.04 2.03 2.07 2abzA1 MET 103 HG2 0.02 0.12 -0.24 -0.04 2.63 2.49 2abzA1 MET 103 HG3 -0.00 -0.04 -0.17 -0.04 2.56 2.30 2abzA1 MET 103 HE3 0.09 0.02 -0.34 -0.04 2.10 1.83 2abzA1 ASP 104 H 0.05 0.45 0.15 -0.55 8.40 8.50 2abzA1 ASP 104 HA -0.07 0.31 1.03 -0.75 4.63 5.15 2abzA1 ASP 104 HB2 0.19 0.02 -0.00 -0.04 2.71 2.88 2abzA1 ASP 104 HB3 -0.18 -0.05 -0.02 -0.04 2.70 2.40 2abzA1 ILE 105 H -0.09 0.68 0.37 -0.55 8.25 8.65 2abzA1 ILE 105 HA 0.15 0.18 1.14 -0.75 4.18 4.89 2abzA1 ILE 105 HB -0.07 -0.01 0.14 -0.04 1.89 1.91 2abzA1 ILE 105 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 2abzA1 ILE 105 HG13 -0.08 0.05 -0.40 -0.04 1.21 0.74 2abzA1 ILE 105 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.71 2abzA1 ILE 105 HD13 -0.34 -0.01 -0.10 -0.04 0.88 0.38 2abzA1 PHE 106 H 0.48 0.88 0.38 -0.55 8.34 9.53 2abzA1 PHE 106 HA 0.23 0.35 1.08 -0.75 4.62 5.52 2abzA1 PHE 106 HB2 0.71 -0.02 0.16 -0.04 3.15 3.97 2abzA1 PHE 106 HB3 0.38 -0.07 -0.02 -0.04 3.06 3.30 2abzA1 PHE 106 HD2 0.34 0.00 -0.18 -0.04 7.28 7.39 2abzA1 PHE 106 HE2 0.26 0.04 -0.13 -0.04 7.38 7.51 2abzA1 PHE 106 HZ 0.31 0.02 -0.10 -0.04 7.32 7.51 2abzA1 LEU 107 H 0.18 0.77 0.30 -0.55 8.37 9.07 2abzA1 LEU 107 HA -0.15 0.26 1.03 -0.75 4.35 4.73 2abzA1 LEU 107 HB2 0.33 0.03 -0.08 -0.04 1.64 1.89 2abzA1 LEU 107 HB3 0.34 0.00 0.21 -0.04 1.64 2.15 2abzA1 LEU 107 HG 0.05 -0.10 -0.23 -0.04 1.64 1.32 2abzA1 LEU 107 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 2abzA1 LEU 107 HD23 0.07 0.05 -0.04 -0.04 0.89 0.92 2abzA1 GLU 108 H -0.51 0.75 0.33 -0.55 8.60 8.63 2abzA1 GLU 108 HA -0.04 0.22 1.09 -0.75 4.29 4.81 2abzA1 GLU 108 HB2 -0.21 0.02 0.03 -0.04 2.09 1.88 2abzA1 GLU 108 HB3 -0.12 -0.09 0.23 -0.04 1.99 1.97 2abzA1 GLU 108 HG2 0.08 -0.14 -0.40 -0.04 2.34 1.83 2abzA1 GLU 108 HG3 0.08 0.33 -0.03 -0.04 2.34 2.68 2abzA1 ILE 109 H 0.03 0.26 0.05 -0.55 8.25 8.04 2abzA1 ILE 109 HA -0.04 0.05 0.29 -0.75 4.18 3.72 2abzA1 ILE 109 HB 0.06 -0.01 0.03 -0.04 1.89 1.93 2abzA1 ILE 109 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.24 2abzA1 ILE 109 HG13 0.05 0.03 -0.08 -0.04 1.21 1.17 2abzA1 ILE 109 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2abzA1 ILE 109 HD13 0.11 0.01 -0.11 -0.04 0.88 0.84 2abzA1 VAL 110 H 0.06 0.17 -0.14 -0.55 8.24 7.78 2abzA1 VAL 110 HA -0.12 0.21 0.88 -0.75 4.13 4.35 2abzA1 VAL 110 HB 0.12 0.01 0.13 -0.04 2.12 2.34 2abzA1 VAL 110 HG13 -0.18 -0.03 -0.19 -0.04 0.97 0.52 2abzA1 VAL 110 HG23 -0.24 0.00 -0.19 -0.04 0.95 0.48 2abzA1 THR 111 H 0.04 0.61 -0.06 -0.55 8.28 8.31 2abzA1 THR 111 HA 0.13 0.06 0.30 -0.75 4.39 4.13 2abzA1 THR 111 HB 0.12 -0.06 -0.32 -0.04 4.32 4.02 2abzA1 THR 111 HG23 0.25 -0.02 -0.05 -0.04 1.22 1.35 2abzA1 ASN 112 H 0.09 0.31 -0.30 -0.55 8.53 8.08 2abzA1 ASN 112 HA 0.13 0.04 0.84 -0.75 4.76 5.02 2abzA1 ASN 112 HB2 0.13 0.07 0.02 -0.04 2.88 3.06 2abzA1 ASN 112 HB3 0.16 0.20 0.06 -0.04 2.79 3.18 2abzA1 ASN 112 HD21 0.28 0.55 -0.09 -0.04 7.03 7.73 2abzA1 ASN 112 HD22 0.22 0.16 -0.02 -0.04 7.74 8.06 2abzA1 PRO 113 HA 0.21 0.10 0.44 -0.51 4.44 4.68 2abzA1 PRO 113 HB2 0.12 -0.01 -0.04 -0.04 2.28 2.31 2abzA1 PRO 113 HB3 0.16 0.15 0.08 -0.04 2.02 2.37 2abzA1 PRO 113 HG2 0.11 -0.18 0.04 -0.04 2.03 1.96 2abzA1 PRO 113 HG3 0.12 0.25 -0.05 -0.04 2.03 2.32 2abzA1 PRO 113 HD2 0.11 0.05 0.11 -0.04 3.68 3.91 2abzA1 PRO 113 HD3 0.12 0.45 -0.27 -0.04 3.65 3.91 2abzA1 ASP 114 H 0.15 0.09 -0.09 -0.55 8.40 8.00 2abzA1 ASP 114 HA 0.13 0.16 0.46 -0.75 4.63 4.62 2abzA1 ASP 114 HB2 0.14 -0.12 0.15 -0.04 2.71 2.83 2abzA1 ASP 114 HB3 0.09 0.15 0.01 -0.04 2.70 2.91 2abzA1 GLY 115 H 0.23 0.05 -0.12 -0.55 8.43 8.04 2abzA1 GLY 115 HA2 0.33 0.08 0.33 -0.51 4.01 4.23 2abzA1 GLY 115 HA3 0.44 0.23 0.23 -0.51 4.01 4.39 2abzA1 PHE 116 H 0.38 0.25 -0.39 -0.55 8.34 8.04 2abzA1 PHE 116 HA 0.30 0.13 0.34 -0.75 4.62 4.64 2abzA1 PHE 116 HB2 0.14 0.11 0.06 -0.04 3.15 3.42 2abzA1 PHE 116 HB3 0.09 0.00 0.13 -0.04 3.06 3.25 2abzA1 PHE 116 HD2 0.06 0.05 -0.01 -0.04 7.28 7.33 2abzA1 PHE 116 HE2 -0.48 -0.04 -0.21 -0.04 7.38 6.61 2abzA1 PHE 116 HZ -0.29 0.16 -0.01 -0.04 7.32 7.14 2abzA1 ALA 117 H 0.23 0.64 0.00 -0.55 8.40 8.72 2abzA1 ALA 117 HA 0.01 -0.04 0.55 -0.75 4.34 4.10 2abzA1 ALA 117 HB3 0.08 0.03 0.16 -0.04 1.41 1.64 2abzA1 PHE 118 H 0.25 0.50 -0.27 -0.55 8.34 8.27 2abzA1 PHE 118 HA -0.06 -0.03 0.38 -0.75 4.62 4.15 2abzA1 PHE 118 HB2 -0.18 0.05 0.10 -0.04 3.15 3.07 2abzA1 PHE 118 HB3 -0.13 0.17 0.06 -0.04 3.06 3.12 2abzA1 PHE 118 HD2 -0.26 0.03 -0.02 -0.04 7.28 6.99 2abzA1 PHE 118 HE2 -0.28 0.02 -0.03 -0.04 7.38 7.05 2abzA1 PHE 118 HZ -0.29 0.05 -0.03 -0.04 7.32 7.00 2abzA1 THR 119 H 0.24 0.41 -0.27 -0.55 8.28 8.12 2abzA1 THR 119 HA 0.06 0.33 0.19 -0.75 4.39 4.22 2abzA1 THR 119 HB 0.09 0.01 0.10 -0.04 4.32 4.48 2abzA1 THR 119 HG23 0.34 0.01 -0.15 -0.04 1.22 1.38 2abzA1 HIS 120 H 0.11 0.33 -0.27 -0.55 8.41 8.04 2abzA1 HIS 120 HA 0.19 0.11 0.72 -0.75 4.63 4.89 2abzA1 HIS 120 HB2 -0.13 0.09 0.19 -0.04 3.26 3.37 2abzA1 HIS 120 HB3 -0.06 -0.05 0.02 -0.04 3.20 3.06 2abzA1 HIS 120 HD2 -0.90 0.31 0.02 -0.04 6.97 6.35 2abzA1 HIS 120 HE1 -0.79 0.02 -0.35 -0.04 7.75 6.58 2abzA1 SER 121 H -0.05 0.25 -0.10 -0.55 8.46 8.02 2abzA1 SER 121 HA -0.05 0.17 0.73 -0.75 4.49 4.59 2abzA1 SER 121 HB2 -0.09 -0.01 -0.00 -0.04 3.95 3.80 2abzA1 SER 121 HB3 -0.04 -0.05 0.02 -0.04 3.93 3.82 2abzA1 GLN 122 H -0.52 0.43 0.17 -0.55 8.47 8.01 2abzA1 GLN 122 HA -0.31 0.27 1.09 -0.75 4.36 4.65 2abzA1 GLN 122 HB2 -2.42 -0.02 0.15 -0.04 2.15 -0.18 2abzA1 GLN 122 HB3 -0.77 -0.02 -0.03 -0.04 2.02 1.16 2abzA1 GLN 122 HG2 -0.37 -0.09 -0.22 -0.04 2.40 1.68 2abzA1 GLN 122 HG3 -0.32 -0.02 -0.02 -0.04 2.39 1.99 2abzA1 GLN 122 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.85 2abzA1 GLN 122 HE22 -0.07 -0.03 -0.05 -0.04 7.69 7.49 2abzA1 ASN 123 H -0.55 0.63 0.10 -0.55 8.53 8.16 2abzA1 ASN 123 HA -0.09 0.15 0.88 -0.75 4.76 4.95 2abzA1 ASN 123 HB2 0.05 0.09 -0.24 -0.04 2.88 2.74 2abzA1 ASN 123 HB3 0.38 -0.04 0.05 -0.04 2.79 3.14 2abzA1 ASN 123 HD21 0.26 0.02 -0.09 -0.04 7.03 7.19 2abzA1 ASN 123 HD22 0.42 0.03 -0.06 -0.04 7.74 8.09 2abzA1 ARG 124 H -0.11 0.22 0.09 -0.55 8.46 8.10 2abzA1 ARG 124 HA -0.23 0.28 0.54 -0.75 4.34 4.18 2abzA1 ARG 124 HB2 -0.29 0.12 0.13 -0.04 1.90 1.81 2abzA1 ARG 124 HB3 -0.20 -0.07 0.12 -0.04 1.80 1.60 2abzA1 ARG 124 HG2 -0.44 -0.02 0.00 -0.04 1.67 1.17 2abzA1 ARG 124 HG3 -0.46 -0.04 -0.13 -0.04 1.67 1.00 2abzA1 ARG 124 HD2 -1.36 0.00 0.16 -0.04 3.22 1.98 2abzA1 ARG 124 HD3 -1.21 0.05 0.06 -0.04 3.22 2.08 2abzA1 LEU 125 H -0.01 0.01 -0.41 -0.55 8.37 7.41 2abzA1 LEU 125 HA -0.15 0.21 0.71 -0.75 4.35 4.36 2abzA1 LEU 125 HB2 -0.00 -0.00 0.01 -0.04 1.64 1.61 2abzA1 LEU 125 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 2abzA1 LEU 125 HG -0.09 -0.07 -0.16 -0.04 1.64 1.29 2abzA1 LEU 125 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2abzA1 LEU 125 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2abzA1 TRP 126 H 0.29 0.44 -0.33 -0.55 7.97 7.83 2abzA1 TRP 126 HA 0.03 0.03 0.60 -0.75 4.62 4.53 2abzA1 TRP 126 HB2 0.37 0.04 0.06 -0.04 3.23 3.66 2abzA1 TRP 126 HB3 0.23 0.07 -0.00 -0.04 3.23 3.49 2abzA1 TRP 126 HD1 0.10 -0.05 -0.19 -0.04 7.22 7.04 2abzA1 TRP 126 HE1 -0.08 0.33 -0.35 -0.04 10.20 10.05 2abzA1 TRP 126 HE3 0.13 -0.02 -0.01 -0.04 7.59 7.65 2abzA1 TRP 126 HZ2 -0.15 0.11 -0.22 -0.04 7.44 7.14 2abzA1 TRP 126 HZ3 -0.01 0.00 -0.00 -0.04 7.13 7.08 2abzA1 TRP 126 HH2 -0.11 0.07 0.05 -0.04 7.19 7.17 2abzA1 ARG 127 H -0.97 0.10 0.21 -0.55 8.46 7.25 2abzA1 ARG 127 HA -0.13 -0.06 0.82 -0.75 4.34 4.22 2abzA1 ARG 127 HB2 -0.38 0.07 -0.01 -0.04 1.90 1.54 2abzA1 ARG 127 HB3 -0.48 0.04 0.16 -0.04 1.80 1.48 2abzA1 ARG 127 HG2 -0.26 -0.03 -0.23 -0.04 1.67 1.10 2abzA1 ARG 127 HG3 -0.58 -0.08 0.03 -0.04 1.67 1.00 2abzA1 ARG 127 HD2 -0.35 0.00 -0.01 -0.04 3.22 2.82 2abzA1 ARG 127 HD3 -0.32 0.06 0.05 -0.04 3.22 2.97 2abzA1 LYS 128 H -1.32 0.02 0.13 -0.55 8.42 6.70 2abzA1 LYS 128 HA -0.02 0.04 0.29 -0.75 4.32 3.87 2abzA1 LYS 128 HB2 -0.38 0.14 0.02 -0.04 1.87 1.61 2abzA1 LYS 128 HB3 -0.01 -0.12 -0.21 -0.04 1.79 1.41 2abzA1 LYS 128 HG2 -0.19 -0.01 -0.15 -0.04 1.46 1.07 2abzA1 LYS 128 HG3 -0.57 -0.12 0.02 -0.04 1.46 0.75 2abzA1 LYS 128 HD2 -0.02 -0.05 -0.47 -0.04 1.69 1.11 2abzA1 LYS 128 HD3 -0.12 -0.02 -0.10 -0.04 1.68 1.41 2abzA1 LYS 128 HE2 -0.42 -0.19 -0.11 -0.04 2.99 2.23 2abzA1 LYS 128 HE3 -0.23 0.15 0.02 -0.04 2.99 2.89 2abzA1 THR 129 H 0.11 0.58 0.36 -0.55 8.28 8.78 2abzA1 THR 129 HA 0.21 0.05 0.78 -0.75 4.39 4.68 2abzA1 THR 129 HB 0.06 -0.19 0.33 -0.04 4.32 4.48 2abzA1 THR 129 HG23 0.06 0.06 0.19 -0.04 1.22 1.48 2abzA1 ARG 130 H 0.07 -0.01 0.14 -0.55 8.46 8.12 2abzA1 ARG 130 HA -0.01 0.37 0.79 -0.75 4.34 4.73 2abzA1 ARG 130 HB2 0.02 -0.16 0.03 -0.04 1.90 1.75 2abzA1 ARG 130 HB3 -0.15 0.12 0.12 -0.04 1.80 1.84 2abzA1 ARG 130 HG2 -0.03 -0.13 -0.55 -0.04 1.67 0.92 2abzA1 ARG 130 HG3 -0.17 0.06 -0.25 -0.04 1.67 1.27 2abzA1 ARG 130 HD2 -0.91 0.16 -0.10 -0.04 3.22 2.33 2abzA1 ARG 130 HD3 -1.68 -0.00 -0.11 -0.04 3.22 1.39 2abzA1 SER 131 H -0.15 -0.11 -0.03 -0.55 8.46 7.62 2abzA1 SER 131 HA -1.79 0.10 0.46 -0.75 4.49 2.51 2abzA1 SER 131 HB2 -0.71 0.17 0.10 -0.04 3.95 3.47 2abzA1 SER 131 HB3 -0.50 -0.15 0.17 -0.04 3.93 3.40 2abzA1 VAL 132 H -0.59 0.09 0.12 -0.55 8.24 7.31 2abzA1 VAL 132 HA -0.07 0.20 0.48 -0.75 4.13 3.99 2abzA1 VAL 132 HB 0.00 0.18 0.18 -0.04 2.12 2.44 2abzA1 VAL 132 HG13 -0.05 0.03 -0.28 -0.04 0.97 0.62 2abzA1 VAL 132 HG23 0.12 -0.01 0.08 -0.04 0.95 1.09 2abzA1 SER 136 HA -0.02 -0.15 0.19 -0.75 4.49 3.76 2abzA1 SER 136 HB2 -0.00 -0.17 -0.25 -0.04 3.95 3.49 2abzA1 SER 136 HB3 -0.02 0.23 -0.44 -0.04 3.93 3.67 2abzA1 LEU 137 H -0.01 0.05 0.06 -0.55 8.37 7.92 2abzA1 LEU 137 HA -0.01 0.14 0.68 -0.75 4.35 4.41 2abzA1 LEU 137 HB2 -0.01 -0.13 0.16 -0.04 1.64 1.62 2abzA1 LEU 137 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 2abzA1 LEU 137 HG -0.00 0.05 0.05 -0.04 1.64 1.69 2abzA1 LEU 137 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 2abzA1 LEU 137 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 2abzA1 CYS 138 H -0.02 0.01 0.02 -0.55 8.50 7.96 2abzA1 CYS 138 HA 0.03 -0.01 0.39 -0.75 4.58 4.25 2abzA1 CYS 138 HB2 -0.08 -0.08 -0.02 -0.04 2.97 2.75 2abzA1 CYS 138 HB3 -0.07 0.25 -0.44 -0.04 2.97 2.67 2abzA1 VAL 139 H 0.14 0.05 0.17 -0.55 8.24 8.05 2abzA1 VAL 139 HA 0.02 0.15 0.46 -0.75 4.13 4.00 2abzA1 VAL 139 HB -0.03 -0.10 0.05 -0.04 2.12 2.00 2abzA1 VAL 139 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 2abzA1 VAL 139 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 2abzA1 GLY 140 H 0.03 0.59 0.13 -0.55 8.43 8.63 2abzA1 GLY 140 HA2 0.07 -0.34 0.12 -0.51 4.01 3.36 2abzA1 GLY 140 HA3 0.31 0.23 -0.02 -0.51 4.01 4.02 2abzA1 VAL 141 H 0.06 -0.10 0.16 -0.55 8.24 7.81 2abzA1 VAL 141 HA 0.12 0.31 0.78 -0.75 4.13 4.59 2abzA1 VAL 141 HB -0.04 -0.20 -0.00 -0.04 2.12 1.83 2abzA1 VAL 141 HG13 -0.14 0.04 -0.44 -0.04 0.97 0.39 2abzA1 VAL 141 HG23 -0.06 -0.00 -0.22 -0.04 0.95 0.63 2abzA1 ASP 142 H 0.02 0.63 0.11 -0.55 8.40 8.61 2abzA1 ASP 142 HA 0.10 0.02 0.67 -0.75 4.63 4.67 2abzA1 ASP 142 HB2 0.01 0.20 0.15 -0.04 2.71 3.03 2abzA1 ASP 142 HB3 0.07 0.09 -0.05 -0.04 2.70 2.77 2abzA1 ALA 143 H 0.16 0.28 0.20 -0.55 8.40 8.48 2abzA1 ALA 143 HA 0.03 0.04 0.38 -0.75 4.34 4.03 2abzA1 ALA 143 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 2abzA1 ASN 144 H 0.27 0.12 -0.30 -0.55 8.53 8.07 2abzA1 ASN 144 HA 0.55 0.16 0.93 -0.75 4.76 5.65 2abzA1 ASN 144 HB2 0.08 -0.03 -0.02 -0.04 2.88 2.87 2abzA1 ASN 144 HB3 0.34 0.11 -0.02 -0.04 2.79 3.18 2abzA1 ASN 144 HD21 0.02 -0.09 0.00 -0.04 7.03 6.92 2abzA1 ASN 144 HD22 0.15 0.12 -0.03 -0.04 7.74 7.94 2abzA1 ARG 145 H 0.22 0.44 -0.41 -0.55 8.46 8.16 2abzA1 ARG 145 HA 0.21 0.31 0.47 -0.75 4.34 4.57 2abzA1 ARG 145 HB2 0.09 0.07 -0.10 -0.04 1.90 1.92 2abzA1 ARG 145 HB3 0.08 -0.04 0.17 -0.04 1.80 1.98 2abzA1 ARG 145 HG2 0.15 -0.21 -0.31 -0.04 1.67 1.25 2abzA1 ARG 145 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 2abzA1 ARG 145 HD2 0.08 0.03 0.19 -0.04 3.22 3.48 2abzA1 ARG 145 HD3 0.15 0.13 0.04 -0.04 3.22 3.49 2abzA1 ASN 146 H 0.27 0.08 -0.13 -0.55 8.53 8.21 2abzA1 ASN 146 HA 0.31 0.31 0.62 -0.75 4.76 5.24 2abzA1 ASN 146 HB2 -0.02 0.12 0.01 -0.04 2.88 2.95 2abzA1 ASN 146 HB3 -0.21 0.02 0.12 -0.04 2.79 2.68 2abzA1 ASN 146 HD21 -0.24 -0.05 0.17 -0.04 7.03 6.87 2abzA1 ASN 146 HD22 0.05 0.80 0.14 -0.04 7.74 8.69 2abzA1 TRP 147 H 0.51 0.74 -0.13 -0.55 7.97 8.54 2abzA1 TRP 147 HA -0.18 0.08 0.62 -0.75 4.62 4.38 2abzA1 TRP 147 HB2 0.08 0.04 -0.60 -0.04 3.23 2.71 2abzA1 TRP 147 HB3 -0.14 -0.03 -0.16 -0.04 3.23 2.86 2abzA1 TRP 147 HD1 0.06 0.15 0.03 -0.04 7.22 7.42 2abzA1 TRP 147 HE1 0.06 0.06 0.06 -0.04 10.20 10.34 2abzA1 TRP 147 HE3 -1.28 0.02 -0.07 -0.04 7.59 6.22 2abzA1 TRP 147 HZ2 0.12 -0.01 -0.03 -0.04 7.44 7.47 2abzA1 TRP 147 HZ3 -0.98 0.06 -0.09 -0.04 7.13 6.08 2abzA1 TRP 147 HH2 -0.00 0.03 -0.04 -0.04 7.19 7.14 2abzA1 ASP 148 H 0.08 0.20 -0.00 -0.55 8.40 8.13 2abzA1 ASP 148 HA 0.09 0.06 0.35 -0.75 4.63 4.37 2abzA1 ASP 148 HB2 -0.01 0.00 0.04 -0.04 2.71 2.71 2abzA1 ASP 148 HB3 0.29 0.07 0.18 -0.04 2.70 3.20 2abzA1 ALA 149 H 0.16 0.50 -0.12 -0.55 8.40 8.40 2abzA1 ALA 149 HA -0.09 0.18 0.60 -0.75 4.34 4.27 2abzA1 ALA 149 HB3 0.17 0.02 -0.28 -0.04 1.41 1.28 2abzA1 GLY 150 H -0.40 0.25 0.06 -0.55 8.43 7.79 2abzA1 GLY 150 HA2 -0.30 0.12 0.29 -0.51 4.01 3.62 2abzA1 GLY 150 HA3 -0.74 0.03 0.53 -0.51 4.01 3.31 2abzA1 PHE 151 H 0.07 0.00 -0.18 -0.55 8.34 7.68 2abzA1 PHE 151 HA -0.07 0.14 0.27 -0.75 4.62 4.20 2abzA1 PHE 151 HB2 -0.04 0.02 0.04 -0.04 3.15 3.13 2abzA1 PHE 151 HB3 -0.07 -0.03 0.04 -0.04 3.06 2.95 2abzA1 PHE 151 HD2 -0.09 0.05 -0.18 -0.04 7.28 7.03 2abzA1 PHE 151 HE2 -0.14 0.16 -0.13 -0.04 7.38 7.23 2abzA1 PHE 151 HZ -0.15 0.16 -0.56 -0.04 7.32 6.73 2abzA1 GLY 152 H -0.80 0.22 0.07 -0.55 8.43 7.37 2abzA1 GLY 152 HA2 -0.80 0.00 0.25 -0.51 4.01 2.96 2abzA1 GLY 152 HA3 -0.46 0.09 0.42 -0.51 4.01 3.55 2abzA1 LYS 153 H -0.12 0.34 -0.48 -0.55 8.42 7.61 2abzA1 LYS 153 HA -0.02 0.05 0.39 -0.75 4.32 3.99 2abzA1 LYS 153 HB2 0.00 0.19 0.11 -0.04 1.87 2.13 2abzA1 LYS 153 HB3 0.05 0.03 0.12 -0.04 1.79 1.95 2abzA1 LYS 153 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 2abzA1 LYS 153 HG3 0.01 -0.02 0.04 -0.04 1.46 1.46 2abzA1 LYS 153 HD2 -0.04 0.04 -0.28 -0.04 1.69 1.37 2abzA1 LYS 153 HD3 -0.04 -0.16 -0.15 -0.04 1.68 1.28 2abzA1 LYS 153 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2abzA1 LYS 153 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2abzA1 ALA 154 H 0.02 0.07 0.15 -0.55 8.40 8.09 2abzA1 ALA 154 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2abzA1 ALA 154 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2abzA1 GLY 155 H -0.00 0.12 0.16 -0.55 8.43 8.17 2abzA1 GLY 155 HA2 -0.03 0.04 0.29 -0.51 4.01 3.81 2abzA1 GLY 155 HA3 0.04 0.06 0.34 -0.51 4.01 3.93 2abzA1 ALA 156 H 0.01 0.33 -0.00 -0.55 8.40 8.20 2abzA1 ALA 156 HA -0.01 0.13 0.43 -0.75 4.34 4.14 2abzA1 ALA 156 HB3 0.06 0.06 0.06 -0.04 1.41 1.54 2abzA1 SER 157 H -0.09 0.64 0.06 -0.55 8.46 8.53 2abzA1 SER 157 HA -0.06 0.19 0.87 -0.75 4.49 4.74 2abzA1 SER 157 HB2 -0.06 0.04 -0.09 -0.04 3.95 3.80 2abzA1 SER 157 HB3 -0.05 -0.02 -0.27 -0.04 3.93 3.55 2abzA1 SER 158 H -0.05 0.20 0.13 -0.55 8.46 8.18 2abzA1 SER 158 HA -0.35 0.18 0.74 -0.75 4.49 4.31 2abzA1 SER 158 HB2 0.11 0.04 0.15 -0.04 3.95 4.21 2abzA1 SER 158 HB3 0.15 0.07 0.06 -0.04 3.93 4.17 2abzA1 SER 159 H -0.06 -0.04 -0.24 -0.55 8.46 7.58 2abzA1 SER 159 HA -0.16 0.30 0.83 -0.75 4.49 4.70 2abzA1 SER 159 HB2 -0.07 0.08 0.03 -0.04 3.95 3.94 2abzA1 SER 159 HB3 -0.09 -0.06 0.10 -0.04 3.93 3.84 2abzA1 PRO 160 HA -1.67 0.09 0.32 -0.51 4.44 2.67 2abzA1 PRO 160 HB2 -0.28 -0.03 -0.02 -0.04 2.28 1.91 2abzA1 PRO 160 HB3 -0.44 0.14 0.01 -0.04 2.02 1.69 2abzA1 PRO 160 HG2 -0.22 0.05 0.07 -0.04 2.03 1.89 2abzA1 PRO 160 HG3 -0.56 0.05 0.02 -0.04 2.03 1.51 2abzA1 PRO 160 HD2 -0.23 0.05 0.20 -0.04 3.68 3.66 2abzA1 PRO 160 HD3 -0.26 0.35 0.32 -0.04 3.65 4.03 2abzA1 CYS 161 H -0.21 0.01 -0.40 -0.55 8.50 7.36 2abzA1 CYS 161 HA -0.08 0.17 0.47 -0.75 4.58 4.38 2abzA1 CYS 161 HB2 -0.08 -0.02 -0.02 -0.04 2.97 2.80 2abzA1 CYS 161 HB3 -0.05 0.02 0.09 -0.04 2.97 2.99 2abzA1 SER 162 H -0.14 0.38 -0.39 -0.55 8.46 7.77 2abzA1 SER 162 HA -0.09 0.19 0.73 -0.75 4.49 4.57 2abzA1 SER 162 HB2 -0.07 0.06 0.02 -0.04 3.95 3.91 2abzA1 SER 162 HB3 -0.08 -0.04 0.00 -0.04 3.93 3.77 2abzA1 GLU 163 H -0.11 0.16 0.13 -0.55 8.60 8.24 2abzA1 GLU 163 HA -0.20 0.15 0.31 -0.75 4.29 3.79 2abzA1 GLU 163 HB2 -0.14 -0.00 0.10 -0.04 2.09 2.01 2abzA1 GLU 163 HB3 -0.20 -0.01 0.06 -0.04 1.99 1.80 2abzA1 GLU 163 HG2 -0.15 0.02 0.06 -0.04 2.34 2.23 2abzA1 GLU 163 HG3 -0.15 0.04 0.04 -0.04 2.34 2.23 2abzA1 THR 164 H -0.07 0.03 -0.36 -0.55 8.28 7.32 2abzA1 THR 164 HA -0.02 0.19 0.75 -0.75 4.39 4.55 2abzA1 THR 164 HB -0.03 0.12 0.13 -0.04 4.32 4.50 2abzA1 THR 164 HG23 -0.11 0.01 -0.15 -0.04 1.22 0.93 2abzA1 TYR 165 H 0.05 0.39 -0.37 -0.55 8.29 7.81 2abzA1 TYR 165 HA -0.25 0.16 0.44 -0.75 4.56 4.16 2abzA1 TYR 165 HB2 -0.12 0.25 0.08 -0.04 3.06 3.23 2abzA1 TYR 165 HB3 -0.09 -0.00 0.13 -0.04 2.98 2.98 2abzA1 TYR 165 HD2 -0.18 0.19 -0.22 -0.04 7.15 6.90 2abzA1 TYR 165 HE2 -0.07 0.09 -0.20 -0.04 6.85 6.62 2abzA1 HIS 166 H -0.78 0.52 0.29 -0.55 8.41 7.89 2abzA1 HIS 166 HA -0.14 0.08 0.38 -0.75 4.63 4.19 2abzA1 HIS 166 HB2 -0.49 0.01 0.08 -0.04 3.26 2.82 2abzA1 HIS 166 HB3 -0.28 0.01 0.11 -0.04 3.20 3.01 2abzA1 HIS 166 HD2 -0.26 -0.06 -0.23 -0.04 6.97 6.38 2abzA1 HIS 166 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2abzA1 GLY 167 H -1.78 0.02 -0.37 -0.55 8.43 5.76 2abzA1 GLY 167 HA2 -0.72 0.04 0.20 -0.51 4.01 3.02 2abzA1 GLY 167 HA3 -0.27 0.05 0.54 -0.51 4.01 3.82 2abzA1 LYS 168 H -0.11 0.10 0.09 -0.55 8.42 7.94 2abzA1 LYS 168 HA 0.18 0.10 0.34 -0.75 4.32 4.19 2abzA1 LYS 168 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 2abzA1 LYS 168 HB3 0.31 0.04 -0.05 -0.04 1.79 2.05 2abzA1 LYS 168 HG2 0.15 0.03 0.02 -0.04 1.46 1.62 2abzA1 LYS 168 HG3 0.16 0.03 0.04 -0.04 1.46 1.66 2abzA1 LYS 168 HD2 0.17 -0.15 -0.04 -0.04 1.69 1.63 2abzA1 LYS 168 HD3 0.09 0.03 0.02 -0.04 1.68 1.78 2abzA1 LYS 168 HE2 0.11 0.03 0.01 -0.04 2.99 3.09 2abzA1 LYS 168 HE3 0.16 0.01 -0.02 -0.04 2.99 3.11 2abzA1 TYR 169 H -0.37 0.13 -0.12 -0.55 8.29 7.38 2abzA1 TYR 169 HA -0.26 0.12 0.41 -0.75 4.56 4.08 2abzA1 TYR 169 HB2 -0.24 0.00 0.03 -0.04 3.06 2.81 2abzA1 TYR 169 HB3 -0.08 0.15 -0.11 -0.04 2.98 2.91 2abzA1 TYR 169 HD2 -0.11 0.19 -0.34 -0.04 7.15 6.85 2abzA1 TYR 169 HE2 -0.06 0.05 -0.14 -0.04 6.85 6.66 2abzA1 ALA 170 H -1.02 0.13 0.05 -0.55 8.40 7.01 2abzA1 ALA 170 HA -0.75 0.18 0.36 -0.75 4.34 3.37 2abzA1 ALA 170 HB3 -0.50 -0.01 -0.05 -0.04 1.41 0.81 2abzA1 ASN 171 H -0.35 0.67 0.37 -0.55 8.53 8.68 2abzA1 ASN 171 HA -0.38 -0.08 0.36 -0.75 4.76 3.90 2abzA1 ASN 171 HB2 -0.12 0.26 0.13 -0.04 2.88 3.12 2abzA1 ASN 171 HB3 -0.21 -0.06 0.18 -0.04 2.79 2.66 2abzA1 ASN 171 HD21 -0.15 -0.04 -0.08 -0.04 7.03 6.72 2abzA1 ASN 171 HD22 -0.11 0.11 -0.15 -0.04 7.74 7.55 2abzA1 SER 172 H -0.44 0.45 -0.15 -0.55 8.46 7.77 2abzA1 SER 172 HA -0.46 0.12 0.35 -0.75 4.49 3.75 2abzA1 SER 172 HB2 -0.84 -0.03 0.10 -0.04 3.95 3.14 2abzA1 SER 172 HB3 -1.14 0.26 0.16 -0.04 3.93 3.17 2abzA1 GLU 173 H -0.25 0.06 -0.21 -0.55 8.60 7.65 2abzA1 GLU 173 HA -0.09 0.12 0.70 -0.75 4.29 4.26 2abzA1 GLU 173 HB2 -0.19 -0.02 0.12 -0.04 2.09 1.96 2abzA1 GLU 173 HB3 -0.08 -0.12 0.11 -0.04 1.99 1.86 2abzA1 GLU 173 HG2 -0.16 0.11 -0.01 -0.04 2.34 2.24 2abzA1 GLU 173 HG3 -0.08 -0.00 -0.03 -0.04 2.34 2.19 2abzA1 VAL 174 H -0.01 0.16 0.23 -0.55 8.24 8.07 2abzA1 VAL 174 HA -0.07 0.18 0.42 -0.75 4.13 3.90 2abzA1 VAL 174 HB 0.01 0.10 0.14 -0.04 2.12 2.33 2abzA1 VAL 174 HG13 0.05 0.02 0.03 -0.04 0.97 1.02 2abzA1 VAL 174 HG23 -0.01 0.04 0.05 -0.04 0.95 0.98 2abzA1 GLU 175 H -0.03 -0.04 -0.10 -0.55 8.60 7.89 2abzA1 GLU 175 HA -0.00 0.15 0.39 -0.75 4.29 4.08 2abzA1 GLU 175 HB2 -0.00 -0.11 0.10 -0.04 2.09 2.03 2abzA1 GLU 175 HB3 0.05 0.36 0.17 -0.04 1.99 2.52 2abzA1 GLU 175 HG2 0.08 0.02 0.22 -0.04 2.34 2.62 2abzA1 GLU 175 HG3 0.05 0.06 0.07 -0.04 2.34 2.48 2abzA1 VAL 176 H -0.22 0.06 -0.37 -0.55 8.24 7.15 2abzA1 VAL 176 HA -0.60 0.13 0.72 -0.75 4.13 3.62 2abzA1 VAL 176 HB -0.54 0.04 0.13 -0.04 2.12 1.72 2abzA1 VAL 176 HG13 -1.83 0.02 -0.17 -0.04 0.97 -1.06 2abzA1 VAL 176 HG23 -0.44 -0.02 0.04 -0.04 0.95 0.49 2abzA1 LYS 177 H -0.30 0.64 0.12 -0.55 8.42 8.33 2abzA1 LYS 177 HA -0.32 -0.01 0.45 -0.75 4.32 3.69 2abzA1 LYS 177 HB2 -0.17 0.26 0.14 -0.04 1.87 2.07 2abzA1 LYS 177 HB3 -0.12 -0.04 0.12 -0.04 1.79 1.71 2abzA1 LYS 177 HG2 -0.08 -0.02 -0.19 -0.04 1.46 1.13 2abzA1 LYS 177 HG3 -0.10 -0.03 0.07 -0.04 1.46 1.35 2abzA1 LYS 177 HD2 -0.04 0.07 -0.00 -0.04 1.69 1.68 2abzA1 LYS 177 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2abzA1 LYS 177 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2abzA1 LYS 177 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 2abzA1 SER 178 H -0.12 0.64 -0.19 -0.55 8.46 8.24 2abzA1 SER 178 HA -0.02 0.09 0.44 -0.75 4.49 4.25 2abzA1 SER 178 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.86 2abzA1 SER 178 HB3 0.01 0.00 -0.20 -0.04 3.93 3.70 2abzA1 ILE 179 H -0.13 0.22 -0.37 -0.55 8.25 7.42 2abzA1 ILE 179 HA -0.07 0.06 0.46 -0.75 4.18 3.87 2abzA1 ILE 179 HB -0.10 0.09 0.14 -0.04 1.89 1.97 2abzA1 ILE 179 HG12 0.32 -0.03 -0.02 -0.04 1.49 1.72 2abzA1 ILE 179 HG13 0.09 0.07 0.05 -0.04 1.21 1.38 2abzA1 ILE 179 HG23 -0.38 -0.02 -0.14 -0.04 0.93 0.35 2abzA1 ILE 179 HD13 0.43 -0.03 0.04 -0.04 0.88 1.28 2abzA1 VAL 180 H -0.39 0.54 0.00 -0.55 8.24 7.84 2abzA1 VAL 180 HA -0.35 -0.00 0.38 -0.75 4.13 3.41 2abzA1 VAL 180 HB -0.35 0.06 0.19 -0.04 2.12 1.97 2abzA1 VAL 180 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2abzA1 VAL 180 HG23 -1.21 0.01 -0.01 -0.04 0.95 -0.31 2abzA1 ASP 181 H -0.07 0.75 -0.06 -0.55 8.40 8.47 2abzA1 ASP 181 HA 0.05 0.00 0.36 -0.75 4.63 4.28 2abzA1 ASP 181 HB2 0.04 0.13 0.15 -0.04 2.71 2.99 2abzA1 ASP 181 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.69 2abzA1 PHE 182 H 0.16 0.39 -0.30 -0.55 8.34 8.04 2abzA1 PHE 182 HA 0.06 0.01 0.30 -0.75 4.62 4.24 2abzA1 PHE 182 HB2 0.04 0.11 0.15 -0.04 3.15 3.42 2abzA1 PHE 182 HB3 -0.07 0.01 0.21 -0.04 3.06 3.17 2abzA1 PHE 182 HD2 0.02 0.01 -0.08 -0.04 7.28 7.18 2abzA1 PHE 182 HE2 -0.05 0.00 -0.09 -0.04 7.38 7.20 2abzA1 PHE 182 HZ -0.11 0.02 -0.10 -0.04 7.32 7.09 2abzA1 VAL 183 H 0.07 0.71 0.02 -0.55 8.24 8.49 2abzA1 VAL 183 HA -0.03 -0.02 0.36 -0.75 4.13 3.69 2abzA1 VAL 183 HB 0.22 0.07 0.08 -0.04 2.12 2.45 2abzA1 VAL 183 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.76 2abzA1 VAL 183 HG23 -0.62 -0.00 -0.00 -0.04 0.95 0.28 2abzA1 LYS 184 H 0.17 0.59 -0.16 -0.55 8.42 8.47 2abzA1 LYS 184 HA 0.12 0.03 0.45 -0.75 4.32 4.16 2abzA1 LYS 184 HB2 0.12 0.09 0.09 -0.04 1.87 2.13 2abzA1 LYS 184 HB3 0.11 -0.04 0.00 -0.04 1.79 1.82 2abzA1 LYS 184 HG2 0.26 -0.03 0.01 -0.04 1.46 1.66 2abzA1 LYS 184 HG3 0.47 0.11 0.10 -0.04 1.46 2.09 2abzA1 LYS 184 HD2 0.52 -0.13 -0.06 -0.04 1.69 1.99 2abzA1 LYS 184 HD3 0.18 -0.01 -0.14 -0.04 1.68 1.67 2abzA1 LYS 184 HE2 0.11 0.04 -0.03 -0.04 2.99 3.08 2abzA1 LYS 184 HE3 0.16 0.02 -0.01 -0.04 2.99 3.12 2abzA1 ASP 185 H 0.04 0.49 -0.14 -0.55 8.40 8.25 2abzA1 ASP 185 HA 0.02 0.01 0.43 -0.75 4.63 4.32 2abzA1 ASP 185 HB2 -0.04 0.08 0.19 -0.04 2.71 2.90 2abzA1 ASP 185 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.54 2abzA1 HIS 186 H -0.06 0.55 0.02 -0.55 8.41 8.38 2abzA1 HIS 186 HA -0.13 -0.02 0.48 -0.75 4.63 4.20 2abzA1 HIS 186 HB2 -0.45 0.02 0.09 -0.04 3.26 2.88 2abzA1 HIS 186 HB3 0.08 0.05 0.14 -0.04 3.20 3.43 2abzA1 HIS 186 HD2 -0.40 -0.04 -0.06 -0.04 6.97 6.42 2abzA1 HIS 186 HE1 -0.27 0.37 -0.17 -0.04 7.75 7.64 2abzA1 GLY 187 H 0.25 0.52 -0.10 -0.55 8.43 8.56 2abzA1 GLY 187 HA2 0.12 0.02 0.30 -0.51 4.01 3.94 2abzA1 GLY 187 HA3 0.06 0.12 0.24 -0.51 4.01 3.92 2abzA1 ASN 188 H 0.58 0.02 -0.41 -0.55 8.53 8.18 2abzA1 ASN 188 HA 0.11 0.20 0.81 -0.75 4.76 5.13 2abzA1 ASN 188 HB2 0.00 0.07 -0.21 -0.04 2.88 2.70 2abzA1 ASN 188 HB3 0.07 0.03 -0.05 -0.04 2.79 2.80 2abzA1 ASN 188 HD21 0.02 -0.12 0.03 -0.04 7.03 6.93 2abzA1 ASN 188 HD22 0.00 0.70 -0.06 -0.04 7.74 8.34 2abzA1 PHE 189 H 0.32 0.18 -0.09 -0.55 8.34 8.20 2abzA1 PHE 189 HA 0.15 0.11 0.92 -0.75 4.62 5.04 2abzA1 PHE 189 HB2 0.11 0.00 0.02 -0.04 3.15 3.24 2abzA1 PHE 189 HB3 0.23 0.01 -0.13 -0.04 3.06 3.12 2abzA1 PHE 189 HD2 0.12 0.07 -0.14 -0.04 7.28 7.28 2abzA1 PHE 189 HE2 -0.02 0.03 -0.27 -0.04 7.38 7.08 2abzA1 PHE 189 HZ -0.31 -0.02 -0.13 -0.04 7.32 6.83 2abzA1 LYS 190 H 0.29 0.72 0.41 -0.55 8.42 9.28 2abzA1 LYS 190 HA 0.21 0.17 0.86 -0.75 4.32 4.80 2abzA1 LYS 190 HB2 0.21 0.04 0.03 -0.04 1.87 2.11 2abzA1 LYS 190 HB3 0.26 -0.00 0.04 -0.04 1.79 2.05 2abzA1 LYS 190 HG2 0.14 -0.06 -0.22 -0.04 1.46 1.28 2abzA1 LYS 190 HG3 0.12 0.06 -0.05 -0.04 1.46 1.55 2abzA1 LYS 190 HD2 0.14 0.00 0.03 -0.04 1.69 1.83 2abzA1 LYS 190 HD3 0.12 0.04 -0.05 -0.04 1.68 1.75 2abzA1 LYS 190 HE2 0.08 0.02 -0.06 -0.04 2.99 2.99 2abzA1 LYS 190 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 2abzA1 ALA 191 H 0.40 0.33 0.34 -0.55 8.40 8.93 2abzA1 ALA 191 HA 0.44 0.18 0.80 -0.75 4.34 5.00 2abzA1 ALA 191 HB3 0.36 0.01 0.03 -0.04 1.41 1.76 2abzA1 PHE 192 H 0.50 0.66 0.11 -0.55 8.34 9.06 2abzA1 PHE 192 HA 0.49 0.16 0.88 -0.75 4.62 5.40 2abzA1 PHE 192 HB2 0.18 0.05 -0.22 -0.04 3.15 3.12 2abzA1 PHE 192 HB3 0.19 -0.06 0.08 -0.04 3.06 3.23 2abzA1 PHE 192 HD2 0.04 0.01 -0.23 -0.04 7.28 7.05 2abzA1 PHE 192 HE2 -0.32 -0.07 -0.19 -0.04 7.38 6.77 2abzA1 PHE 192 HZ -0.20 -0.05 -0.11 -0.04 7.32 6.92 2abzA1 LEU 193 H 0.21 0.89 0.35 -0.55 8.37 9.28 2abzA1 LEU 193 HA 0.46 0.31 1.16 -0.75 4.35 5.52 2abzA1 LEU 193 HB2 0.24 -0.05 0.18 -0.04 1.64 1.96 2abzA1 LEU 193 HB3 0.42 -0.02 0.03 -0.04 1.64 2.03 2abzA1 LEU 193 HG 0.35 0.02 -0.18 -0.04 1.64 1.79 2abzA1 LEU 193 HD13 0.25 -0.00 -0.09 -0.04 0.93 1.04 2abzA1 LEU 193 HD23 0.53 0.02 -0.15 -0.04 0.89 1.25 2abzA1 SER 194 H 0.40 0.61 0.44 -0.55 8.46 9.36 2abzA1 SER 194 HA 0.24 0.25 1.15 -0.75 4.49 5.37 2abzA1 SER 194 HB2 0.35 -0.06 0.12 -0.04 3.95 4.32 2abzA1 SER 194 HB3 0.39 -0.03 0.03 -0.04 3.93 4.28 2abzA1 ILE 195 H 0.17 0.79 0.42 -0.55 8.25 9.08 2abzA1 ILE 195 HA 0.34 0.13 1.04 -0.75 4.18 4.94 2abzA1 ILE 195 HB 0.03 -0.08 0.21 -0.04 1.89 2.01 2abzA1 ILE 195 HG12 0.10 0.08 -0.19 -0.04 1.49 1.44 2abzA1 ILE 195 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.01 2abzA1 ILE 195 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.88 2abzA1 ILE 195 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 2abzA1 HIS 196 H 0.41 1.02 0.48 -0.55 8.41 9.77 2abzA1 HIS 196 HA 0.20 0.05 0.95 -0.75 4.63 5.08 2abzA1 HIS 196 HB2 0.18 0.14 0.05 -0.04 3.26 3.60 2abzA1 HIS 196 HB3 0.22 0.02 0.12 -0.04 3.20 3.51 2abzA1 HIS 196 HD2 0.45 0.06 -0.01 -0.04 6.97 7.43 2abzA1 HIS 196 HE1 0.09 -0.07 -0.12 -0.04 7.75 7.61 2abzA1 SER 197 H 0.34 0.34 0.28 -0.55 8.46 8.87 2abzA1 SER 197 HA 0.22 -0.01 0.30 -0.75 4.49 4.25 2abzA1 SER 197 HB2 0.25 0.27 0.03 -0.04 3.95 4.46 2abzA1 SER 197 HB3 0.24 -0.04 -0.04 -0.04 3.93 4.05 2abzA1 TYR 198 H -0.46 0.19 0.08 -0.55 8.29 7.55 2abzA1 TYR 198 HA 0.04 0.11 0.16 -0.75 4.56 4.12 2abzA1 TYR 198 HB2 -0.07 0.19 -0.31 -0.04 3.06 2.83 2abzA1 TYR 198 HB3 -0.08 0.05 -0.19 -0.04 2.98 2.73 2abzA1 TYR 198 HD2 -0.52 0.12 -0.41 -0.04 7.15 6.29 2abzA1 TYR 198 HE2 -0.73 0.09 -0.19 -0.04 6.85 5.98 2abzA1 SER 199 H 0.09 0.43 0.15 -0.55 8.46 8.58 2abzA1 SER 199 HA 0.09 -0.04 0.24 -0.75 4.49 4.03 2abzA1 SER 199 HB2 -0.11 -0.08 -0.08 -0.04 3.95 3.64 2abzA1 SER 199 HB3 -0.10 0.03 -0.03 -0.04 3.93 3.78 2abzA1 GLN 200 H -0.12 0.21 0.00 -0.55 8.47 8.01 2abzA1 GLN 200 HA -0.99 0.09 0.38 -0.75 4.36 3.09 2abzA1 GLN 200 HB2 -0.20 0.18 0.14 -0.04 2.15 2.22 2abzA1 GLN 200 HB3 -0.51 0.13 0.12 -0.04 2.02 1.72 2abzA1 GLN 200 HG2 -0.12 -0.06 -0.18 -0.04 2.40 2.00 2abzA1 GLN 200 HG3 -0.09 -0.01 -0.29 -0.04 2.39 1.96 2abzA1 GLN 200 HE21 0.03 -0.12 0.01 -0.04 6.97 6.85 2abzA1 GLN 200 HE22 -0.02 0.55 0.07 -0.04 7.69 8.25 2abzA1 LEU 201 H -0.32 0.47 0.29 -0.55 8.37 8.26 2abzA1 LEU 201 HA -0.05 0.36 0.95 -0.75 4.35 4.86 2abzA1 LEU 201 HB2 -0.07 -0.17 -0.10 -0.04 1.64 1.26 2abzA1 LEU 201 HB3 -0.06 0.02 -0.19 -0.04 1.64 1.37 2abzA1 LEU 201 HG -0.13 -0.01 -0.65 -0.04 1.64 0.80 2abzA1 LEU 201 HD13 -0.14 -0.01 -0.22 -0.04 0.93 0.53 2abzA1 LEU 201 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 2abzA1 LEU 202 H 0.13 0.67 0.34 -0.55 8.37 8.97 2abzA1 LEU 202 HA -0.16 0.16 0.90 -0.75 4.35 4.50 2abzA1 LEU 202 HB2 -0.21 -0.01 -0.02 -0.04 1.64 1.36 2abzA1 LEU 202 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 2abzA1 LEU 202 HG -0.02 -0.02 -0.25 -0.04 1.64 1.31 2abzA1 LEU 202 HD13 -0.98 0.00 -0.11 -0.04 0.93 -0.20 2abzA1 LEU 202 HD23 -0.44 0.02 -0.06 -0.04 0.89 0.37 2abzA1 LEU 203 H 0.01 0.63 0.29 -0.55 8.37 8.76 2abzA1 LEU 203 HA -0.14 0.40 1.01 -0.75 4.35 4.87 2abzA1 LEU 203 HB2 -0.05 -0.12 0.00 -0.04 1.64 1.44 2abzA1 LEU 203 HB3 -0.16 -0.03 -0.07 -0.04 1.64 1.34 2abzA1 LEU 203 HG -0.05 -0.07 -0.41 -0.04 1.64 1.07 2abzA1 LEU 203 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.56 2abzA1 LEU 203 HD23 -0.14 0.05 -0.39 -0.04 0.89 0.37 2abzA1 TYR 204 H -0.59 0.40 0.27 -0.55 8.29 7.81 2abzA1 TYR 204 HA -0.25 0.28 0.88 -0.75 4.56 4.72 2abzA1 TYR 204 HB2 -0.43 0.08 0.18 -0.04 3.06 2.84 2abzA1 TYR 204 HB3 -0.44 0.06 0.00 -0.04 2.98 2.56 2abzA1 TYR 204 HD2 -0.05 0.19 -0.18 -0.04 7.15 7.07 2abzA1 TYR 204 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 2abzA1 PRO 205 HA -0.14 -0.14 0.48 -0.51 4.44 4.13 2abzA1 PRO 205 HB2 -1.13 0.05 0.04 -0.04 2.28 1.20 2abzA1 PRO 205 HB3 -0.42 -0.09 0.12 -0.04 2.02 1.59 2abzA1 PRO 205 HG2 -0.56 0.14 0.11 -0.04 2.03 1.68 2abzA1 PRO 205 HG3 -0.17 -0.07 -0.17 -0.04 2.03 1.59 2abzA1 PRO 205 HD2 -0.50 0.10 0.25 -0.04 3.68 3.49 2abzA1 PRO 205 HD3 -0.27 0.49 0.31 -0.04 3.65 4.14 2abzA1 TYR 206 H -0.07 0.24 0.18 -0.55 8.29 8.10 2abzA1 TYR 206 HA -0.11 -0.03 0.47 -0.75 4.56 4.13 2abzA1 TYR 206 HB2 -0.27 0.37 0.12 -0.04 3.06 3.24 2abzA1 TYR 206 HB3 -0.42 -0.29 0.11 -0.04 2.98 2.33 2abzA1 TYR 206 HD2 -0.08 0.12 0.02 -0.04 7.15 7.16 2abzA1 TYR 206 HE2 0.10 0.11 -0.06 -0.04 6.85 6.97 2abzA1 GLY 207 H 0.18 0.09 0.22 -0.55 8.43 8.37 2abzA1 GLY 207 HA2 0.03 0.13 0.90 -0.51 4.01 4.56 2abzA1 GLY 207 HA3 0.10 0.18 0.41 -0.51 4.01 4.20 2abzA1 TYR 208 H 0.13 -0.07 0.12 -0.55 8.29 7.91 2abzA1 TYR 208 HA 0.03 0.21 0.34 -0.75 4.56 4.38 2abzA1 TYR 208 HB2 -0.01 0.08 0.15 -0.04 3.06 3.24 2abzA1 TYR 208 HB3 0.03 -0.04 0.16 -0.04 2.98 3.09 2abzA1 TYR 208 HD2 -0.02 -0.04 -0.06 -0.04 7.15 6.99 2abzA1 TYR 208 HE2 -0.20 0.05 -0.06 -0.04 6.85 6.59 2abzA1 THR 209 H -0.31 0.08 -0.23 -0.55 8.28 7.27 2abzA1 THR 209 HA -0.09 0.20 0.80 -0.75 4.39 4.55 2abzA1 THR 209 HB -0.30 0.09 -0.16 -0.04 4.32 3.91 2abzA1 THR 209 HG23 -0.91 0.02 -0.06 -0.04 1.22 0.23 2abzA1 THR 210 H -0.04 0.18 0.08 -0.55 8.28 7.95 2abzA1 THR 210 HA -0.02 0.12 0.51 -0.75 4.39 4.24 2abzA1 THR 210 HB -0.01 0.03 0.05 -0.04 4.32 4.36 2abzA1 THR 210 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 2abzA1 GLN 211 H -0.05 -0.05 -0.27 -0.55 8.47 7.55 2abzA1 GLN 211 HA 0.01 0.04 0.47 -0.75 4.36 4.12 2abzA1 GLN 211 HB2 -0.04 -0.08 -0.01 -0.04 2.15 1.98 2abzA1 GLN 211 HB3 0.04 0.14 -0.07 -0.04 2.02 2.09 2abzA1 GLN 211 HG2 -0.02 -0.11 0.02 -0.04 2.40 2.25 2abzA1 GLN 211 HG3 -0.02 0.03 0.00 -0.04 2.39 2.36 2abzA1 GLN 211 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2abzA1 GLN 211 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2abzA1 SER 212 H 0.02 0.09 0.18 -0.55 8.46 8.20 2abzA1 SER 212 HA -0.00 0.04 0.59 -0.75 4.49 4.36 2abzA1 SER 212 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2abzA1 SER 212 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2abzA1 ILE 213 H -0.15 0.12 0.13 -0.55 8.25 7.80 2abzA1 ILE 213 HA -0.05 0.18 0.57 -0.75 4.18 4.13 2abzA1 ILE 213 HB -0.40 -0.02 0.06 -0.04 1.89 1.50 2abzA1 ILE 213 HG12 -0.29 0.15 0.07 -0.04 1.49 1.38 2abzA1 ILE 213 HG13 -0.24 -0.21 -0.08 -0.04 1.21 0.64 2abzA1 ILE 213 HG23 -1.16 0.02 -0.09 -0.04 0.93 -0.34 2abzA1 ILE 213 HD13 -0.57 0.01 -0.10 -0.04 0.88 0.18 2abzA1 PRO 214 HA 0.01 0.10 0.51 -0.51 4.44 4.55 2abzA1 PRO 214 HB2 0.02 0.06 -0.01 -0.04 2.28 2.30 2abzA1 PRO 214 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2abzA1 PRO 214 HG2 0.12 0.04 0.09 -0.04 2.03 2.24 2abzA1 PRO 214 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 2abzA1 PRO 214 HD2 0.21 0.07 0.23 -0.04 3.68 4.16 2abzA1 PRO 214 HD3 0.11 0.19 0.16 -0.04 3.65 4.07 2abzA1 ASP 215 H 0.04 0.13 -0.30 -0.55 8.40 7.72 2abzA1 ASP 215 HA -0.04 0.18 0.67 -0.75 4.63 4.68 2abzA1 ASP 215 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 2abzA1 ASP 215 HB3 -0.07 -0.03 0.16 -0.04 2.70 2.71 2abzA1 LYS 216 H -0.10 0.50 -0.51 -0.55 8.42 7.75 2abzA1 LYS 216 HA -0.35 0.02 0.27 -0.75 4.32 3.51 2abzA1 LYS 216 HB2 -0.07 0.14 0.13 -0.04 1.87 2.03 2abzA1 LYS 216 HB3 -0.06 -0.02 0.10 -0.04 1.79 1.77 2abzA1 LYS 216 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.10 2abzA1 LYS 216 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 2abzA1 LYS 216 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2abzA1 LYS 216 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2abzA1 LYS 216 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2abzA1 LYS 216 HE3 0.05 0.00 -0.05 -0.04 2.99 2.94 2abzA1 THR 217 H -0.07 0.19 -0.13 -0.55 8.28 7.72 2abzA1 THR 217 HA -0.04 0.05 0.29 -0.75 4.39 3.94 2abzA1 THR 217 HB -0.02 0.00 0.08 -0.04 4.32 4.34 2abzA1 THR 217 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 2abzA1 GLU 218 H -0.05 0.13 -0.20 -0.55 8.60 7.93 2abzA1 GLU 218 HA -0.01 0.07 0.46 -0.75 4.29 4.05 2abzA1 GLU 218 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2abzA1 GLU 218 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2abzA1 GLU 218 HG2 0.12 -0.03 -0.16 -0.04 2.34 2.23 2abzA1 GLU 218 HG3 0.15 -0.00 0.03 -0.04 2.34 2.48 2abzA1 LEU 219 H -0.19 0.64 -0.01 -0.55 8.37 8.27 2abzA1 LEU 219 HA 0.09 0.05 0.42 -0.75 4.35 4.16 2abzA1 LEU 219 HB2 -0.64 0.04 0.08 -0.04 1.64 1.08 2abzA1 LEU 219 HB3 -0.48 -0.04 0.02 -0.04 1.64 1.10 2abzA1 LEU 219 HG -0.26 0.01 0.03 -0.04 1.64 1.38 2abzA1 LEU 219 HD13 -0.55 0.07 0.13 -0.04 0.93 0.54 2abzA1 LEU 219 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 2abzA1 ASN 220 H -0.31 0.66 -0.18 -0.55 8.53 8.15 2abzA1 ASN 220 HA 0.09 -0.02 0.42 -0.75 4.76 4.50 2abzA1 ASN 220 HB2 -0.10 0.05 0.08 -0.04 2.88 2.87 2abzA1 ASN 220 HB3 -0.01 0.14 0.10 -0.04 2.79 2.97 2abzA1 ASN 220 HD21 0.41 0.03 -0.04 -0.04 7.03 7.39 2abzA1 ASN 220 HD22 0.56 -0.06 -0.03 -0.04 7.74 8.17 2abzA1 GLN 221 H -0.07 0.48 -0.11 -0.55 8.47 8.23 2abzA1 GLN 221 HA -0.07 0.00 0.50 -0.75 4.36 4.03 2abzA1 GLN 221 HB2 -0.03 0.12 0.20 -0.04 2.15 2.40 2abzA1 GLN 221 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 2abzA1 GLN 221 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 2abzA1 GLN 221 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.34 2abzA1 GLN 221 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2abzA1 GLN 221 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2abzA1 VAL 222 H -0.11 0.69 -0.06 -0.55 8.24 8.21 2abzA1 VAL 222 HA -0.26 0.02 0.40 -0.75 4.13 3.54 2abzA1 VAL 222 HB 0.16 0.07 0.11 -0.04 2.12 2.41 2abzA1 VAL 222 HG13 -0.20 -0.01 -0.12 -0.04 0.97 0.60 2abzA1 VAL 222 HG23 -0.52 0.07 -0.01 -0.04 0.95 0.45 2abzA1 ALA 223 H -0.07 0.54 -0.29 -0.55 8.40 8.03 2abzA1 ALA 223 HA -0.30 -0.01 0.32 -0.75 4.34 3.60 2abzA1 ALA 223 HB3 0.06 0.02 0.03 -0.04 1.41 1.49 2abzA1 LYS 224 H -0.48 0.60 -0.11 -0.55 8.42 7.87 2abzA1 LYS 224 HA -0.72 -0.01 0.37 -0.75 4.32 3.21 2abzA1 LYS 224 HB2 -0.33 0.10 0.15 -0.04 1.87 1.76 2abzA1 LYS 224 HB3 -0.18 0.13 0.15 -0.04 1.79 1.85 2abzA1 LYS 224 HG2 -0.06 -0.02 -0.17 -0.04 1.46 1.16 2abzA1 LYS 224 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2abzA1 LYS 224 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 2abzA1 LYS 224 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2abzA1 LYS 224 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 2abzA1 LYS 224 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.02 2abzA1 SER 225 H -0.19 0.55 -0.16 -0.55 8.46 8.11 2abzA1 SER 225 HA -0.10 0.01 0.43 -0.75 4.49 4.08 2abzA1 SER 225 HB2 -0.14 0.11 0.08 -0.04 3.95 3.96 2abzA1 SER 225 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.77 2abzA1 ALA 226 H -0.20 0.57 -0.16 -0.55 8.40 8.06 2abzA1 ALA 226 HA -0.13 0.01 0.39 -0.75 4.34 3.85 2abzA1 ALA 226 HB3 -0.19 0.02 0.10 -0.04 1.41 1.30 2abzA1 VAL 227 H -0.18 0.64 -0.18 -0.55 8.24 7.97 2abzA1 VAL 227 HA -0.16 -0.04 0.39 -0.75 4.13 3.57 2abzA1 VAL 227 HB -0.11 0.18 0.11 -0.04 2.12 2.26 2abzA1 VAL 227 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 2abzA1 VAL 227 HG23 0.08 -0.03 -0.14 -0.04 0.95 0.82 2abzA1 ALA 228 H -0.08 0.56 -0.13 -0.55 8.40 8.20 2abzA1 ALA 228 HA -0.02 -0.01 0.41 -0.75 4.34 3.98 2abzA1 ALA 228 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2abzA1 ALA 229 H -0.09 0.63 -0.16 -0.55 8.40 8.24 2abzA1 ALA 229 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 2abzA1 ALA 229 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.25 2abzA1 LEU 230 H -0.10 0.65 -0.08 -0.55 8.37 8.29 2abzA1 LEU 230 HA -0.07 0.07 0.59 -0.75 4.35 4.19 2abzA1 LEU 230 HB2 -0.13 -0.02 0.15 -0.04 1.64 1.59 2abzA1 LEU 230 HB3 -0.22 0.12 0.17 -0.04 1.64 1.66 2abzA1 LEU 230 HG -0.07 -0.05 -0.25 -0.04 1.64 1.23 2abzA1 LEU 230 HD13 -0.47 -0.04 -0.09 -0.04 0.93 0.30 2abzA1 LEU 230 HD23 -0.14 -0.03 -0.28 -0.04 0.89 0.40 2abzA1 LYS 231 H -0.05 0.73 -0.13 -0.55 8.42 8.42 2abzA1 LYS 231 HA 0.03 -0.10 0.31 -0.75 4.32 3.81 2abzA1 LYS 231 HB2 0.03 0.09 0.07 -0.04 1.87 2.03 2abzA1 LYS 231 HB3 0.00 0.10 0.07 -0.04 1.79 1.93 2abzA1 LYS 231 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.20 2abzA1 LYS 231 HG3 0.06 -0.11 -0.47 -0.04 1.46 0.90 2abzA1 LYS 231 HD2 0.07 -0.01 -0.11 -0.04 1.69 1.60 2abzA1 LYS 231 HD3 0.04 -0.00 -0.08 -0.04 1.68 1.59 2abzA1 LYS 231 HE2 0.04 -0.04 -0.08 -0.04 2.99 2.87 2abzA1 LYS 231 HE3 0.06 0.12 -0.15 -0.04 2.99 2.97 2abzA1 SER 232 H -0.04 0.40 -0.42 -0.55 8.46 7.86 2abzA1 SER 232 HA -0.03 0.01 0.22 -0.75 4.49 3.93 2abzA1 SER 232 HB2 -0.05 -0.07 0.06 -0.04 3.95 3.85 2abzA1 SER 232 HB3 -0.04 0.05 0.10 -0.04 3.93 4.00 2abzA1 LEU 233 H -0.09 0.31 -0.33 -0.55 8.37 7.71 2abzA1 LEU 233 HA -0.24 0.09 0.41 -0.75 4.35 3.85 2abzA1 LEU 233 HB2 -0.18 0.11 0.16 -0.04 1.64 1.69 2abzA1 LEU 233 HB3 -0.55 -0.08 0.11 -0.04 1.64 1.09 2abzA1 LEU 233 HG -0.18 0.02 -0.01 -0.04 1.64 1.42 2abzA1 LEU 233 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 2abzA1 LEU 233 HD23 -0.44 0.00 -0.01 -0.04 0.89 0.41 2abzA1 TYR 234 H -0.02 0.09 0.09 -0.55 8.29 7.90 2abzA1 TYR 234 HA 0.01 0.26 0.87 -0.75 4.56 4.95 2abzA1 TYR 234 HB2 0.02 -0.06 0.05 -0.04 3.06 3.03 2abzA1 TYR 234 HB3 0.02 -0.01 0.12 -0.04 2.98 3.06 2abzA1 TYR 234 HD2 0.00 0.04 0.02 -0.04 7.15 7.17 2abzA1 TYR 234 HE2 -0.03 0.03 0.03 -0.04 6.85 6.84 2abzA1 GLY 235 H 0.04 0.48 -0.01 -0.55 8.43 8.40 2abzA1 GLY 235 HA2 0.05 0.16 0.29 -0.51 4.01 4.00 2abzA1 GLY 235 HA3 0.07 0.04 0.54 -0.51 4.01 4.15 2abzA1 THR 236 H 0.13 -0.01 -0.11 -0.55 8.28 7.74 2abzA1 THR 236 HA 0.13 0.02 0.34 -0.75 4.39 4.12 2abzA1 THR 236 HB 0.19 0.02 0.00 -0.04 4.32 4.49 2abzA1 THR 236 HG23 0.31 -0.01 -0.19 -0.04 1.22 1.28 2abzA1 SER 237 H 0.12 0.09 0.20 -0.55 8.46 8.32 2abzA1 SER 237 HA 0.15 0.08 0.53 -0.75 4.49 4.50 2abzA1 SER 237 HB2 0.06 -0.07 0.18 -0.04 3.95 4.07 2abzA1 SER 237 HB3 0.07 0.04 0.01 -0.04 3.93 4.01 2abzA1 TYR 238 H 0.29 0.20 0.21 -0.55 8.29 8.43 2abzA1 TYR 238 HA 0.05 0.40 0.91 -0.75 4.56 5.16 2abzA1 TYR 238 HB2 0.08 -0.03 0.02 -0.04 3.06 3.09 2abzA1 TYR 238 HB3 0.08 0.07 -0.19 -0.04 2.98 2.90 2abzA1 TYR 238 HD2 0.05 -0.01 -0.57 -0.04 7.15 6.59 2abzA1 TYR 238 HE2 0.17 -0.03 -0.18 -0.04 6.85 6.76 2abzA1 LYS 239 H 0.01 0.53 0.34 -0.55 8.42 8.75 2abzA1 LYS 239 HA 0.02 0.14 0.80 -0.75 4.32 4.53 2abzA1 LYS 239 HB2 -0.06 0.05 0.10 -0.04 1.87 1.92 2abzA1 LYS 239 HB3 -0.11 0.00 0.12 -0.04 1.79 1.77 2abzA1 LYS 239 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 2abzA1 LYS 239 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.24 2abzA1 LYS 239 HD2 -0.06 0.04 0.01 -0.04 1.69 1.64 2abzA1 LYS 239 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 2abzA1 LYS 239 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2abzA1 LYS 239 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2abzA1 TYR 240 H -0.34 0.28 0.21 -0.55 8.29 7.89 2abzA1 TYR 240 HA -0.03 0.26 0.85 -0.75 4.56 4.90 2abzA1 TYR 240 HB2 0.09 0.01 0.11 -0.04 3.06 3.23 2abzA1 TYR 240 HB3 0.04 0.00 -0.16 -0.04 2.98 2.83 2abzA1 TYR 240 HD2 0.11 0.00 -0.23 -0.04 7.15 6.99 2abzA1 TYR 240 HE2 0.05 0.00 -0.03 -0.04 6.85 6.84 2abzA1 GLY 241 H -0.05 0.46 0.35 -0.55 8.43 8.65 2abzA1 GLY 241 HA2 -0.11 0.00 0.31 -0.51 4.01 3.70 2abzA1 GLY 241 HA3 -0.19 0.16 0.60 -0.51 4.01 4.08 2abzA1 SER 242 H -0.37 0.12 0.11 -0.55 8.46 7.77 2abzA1 SER 242 HA -0.73 0.24 0.53 -0.75 4.49 3.78 2abzA1 SER 242 HB2 -0.16 0.05 -0.10 -0.04 3.95 3.70 2abzA1 SER 242 HB3 -0.14 0.04 0.09 -0.04 3.93 3.88 2abzA1 ILE 243 H -0.20 0.46 0.10 -0.55 8.25 8.07 2abzA1 ILE 243 HA -0.16 0.04 0.36 -0.75 4.18 3.67 2abzA1 ILE 243 HB -0.04 -0.05 -0.18 -0.04 1.89 1.58 2abzA1 ILE 243 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.31 2abzA1 ILE 243 HG13 -0.11 0.16 -0.12 -0.04 1.21 1.11 2abzA1 ILE 243 HG23 -0.05 0.06 -0.07 -0.04 0.93 0.84 2abzA1 ILE 243 HD13 -0.00 -0.05 -0.13 -0.04 0.88 0.66 2abzA1 ILE 244 H -0.07 0.44 0.01 -0.55 8.25 8.09 2abzA1 ILE 244 HA -0.00 0.21 -0.08 -0.75 4.18 3.55 2abzA1 ILE 244 HB 0.00 0.00 -0.06 -0.04 1.89 1.79 2abzA1 ILE 244 HG12 0.00 0.01 -0.21 -0.04 1.49 1.24 2abzA1 ILE 244 HG13 0.03 -0.04 -0.15 -0.04 1.21 1.01 2abzA1 ILE 244 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 2abzA1 ILE 244 HD13 0.00 -0.02 -0.39 -0.04 0.88 0.43 2abzA1 THR 245 H -0.09 0.04 -0.38 -0.55 8.28 7.30 2abzA1 THR 245 HA -0.04 0.14 0.55 -0.75 4.39 4.28 2abzA1 THR 245 HB -0.06 0.04 0.02 -0.04 4.32 4.28 2abzA1 THR 245 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.10 2abzA1 THR 246 H -0.13 0.25 -0.36 -0.55 8.28 7.49 2abzA1 THR 246 HA -0.11 0.20 0.74 -0.75 4.39 4.47 2abzA1 THR 246 HB -0.16 -0.02 -0.25 -0.04 4.32 3.85 2abzA1 THR 246 HG23 -0.12 -0.02 -0.24 -0.04 1.22 0.80 2abzA1 ILE 247 H -0.20 0.52 0.11 -0.55 8.25 8.14 2abzA1 ILE 247 HA -0.23 0.21 0.78 -0.75 4.18 4.18 2abzA1 ILE 247 HB -1.22 -0.03 -0.05 -0.04 1.89 0.55 2abzA1 ILE 247 HG12 -0.26 0.10 0.20 -0.04 1.49 1.48 2abzA1 ILE 247 HG13 -0.42 -0.11 0.15 -0.04 1.21 0.78 2abzA1 ILE 247 HG23 -0.30 -0.01 -0.12 -0.04 0.93 0.45 2abzA1 ILE 247 HD13 -0.33 -0.04 -0.07 -0.04 0.88 0.39 2abzA1 TYR 248 H -0.28 0.32 0.12 -0.55 8.29 7.91 2abzA1 TYR 248 HA -0.02 0.14 0.41 -0.75 4.56 4.33 2abzA1 TYR 248 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 2abzA1 TYR 248 HB3 -0.02 0.14 0.02 -0.04 2.98 3.08 2abzA1 TYR 248 HD2 -0.02 0.09 -0.42 -0.04 7.15 6.76 2abzA1 TYR 248 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 2abzA1 GLN 249 H 0.15 0.09 0.11 -0.55 8.47 8.27 2abzA1 GLN 249 HA 0.10 0.21 0.64 -0.75 4.36 4.56 2abzA1 GLN 249 HB2 0.06 -0.02 0.05 -0.04 2.15 2.19 2abzA1 GLN 249 HB3 0.05 -0.10 -0.05 -0.04 2.02 1.89 2abzA1 GLN 249 HG2 0.08 0.20 -0.22 -0.04 2.40 2.41 2abzA1 GLN 249 HG3 0.07 0.22 0.04 -0.04 2.39 2.68 2abzA1 GLN 249 HE21 0.04 -0.12 -0.00 -0.04 6.97 6.85 2abzA1 GLN 249 HE22 0.07 0.27 -0.01 -0.04 7.69 7.97 2abzA1 ALA 250 H 0.13 0.38 -0.07 -0.55 8.40 8.29 2abzA1 ALA 250 HA 0.12 0.35 0.73 -0.75 4.34 4.78 2abzA1 ALA 250 HB3 0.23 -0.02 -0.07 -0.04 1.41 1.51 2abzA1 SER 251 H 0.08 0.29 -0.20 -0.55 8.46 8.09 2abzA1 SER 251 HA 0.18 -0.08 0.64 -0.75 4.49 4.47 2abzA1 SER 251 HB2 0.03 0.20 0.11 -0.04 3.95 4.24 2abzA1 SER 251 HB3 0.07 0.27 -0.18 -0.04 3.93 4.05 2abzA1 GLY 252 H 0.06 0.48 0.13 -0.55 8.43 8.55 2abzA1 GLY 252 HA2 0.22 0.08 0.14 -0.51 4.01 3.94 2abzA1 GLY 252 HA3 0.21 0.23 0.27 -0.51 4.01 4.21 2abzA1 GLY 253 H 0.17 0.05 -0.16 -0.55 8.43 7.95 2abzA1 GLY 253 HA2 0.13 0.27 0.38 -0.51 4.01 4.28 2abzA1 GLY 253 HA3 0.08 0.01 0.19 -0.51 4.01 3.78 2abzA1 SER 254 H -0.34 0.20 0.11 -0.55 8.46 7.89 2abzA1 SER 254 HA -2.10 0.11 0.28 -0.75 4.49 2.03 2abzA1 SER 254 HB2 -0.64 0.08 -0.05 -0.04 3.95 3.31 2abzA1 SER 254 HB3 -0.89 0.05 0.07 -0.04 3.93 3.13 2abzA1 ILE 255 H -0.08 0.10 -0.13 -0.55 8.25 7.60 2abzA1 ILE 255 HA -0.14 0.17 0.42 -0.75 4.18 3.87 2abzA1 ILE 255 HB 0.07 0.13 -0.16 -0.04 1.89 1.89 2abzA1 ILE 255 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.29 2abzA1 ILE 255 HG13 0.01 -0.06 -0.30 -0.04 1.21 0.82 2abzA1 ILE 255 HG23 0.31 0.03 -0.27 -0.04 0.93 0.96 2abzA1 ILE 255 HD13 0.00 0.04 -0.34 -0.04 0.88 0.55 2abzA1 ASP 256 H 0.06 0.04 -0.30 -0.55 8.40 7.64 2abzA1 ASP 256 HA 0.30 0.10 0.55 -0.75 4.63 4.82 2abzA1 ASP 256 HB2 0.26 0.13 0.04 -0.04 2.71 3.10 2abzA1 ASP 256 HB3 0.57 0.06 -0.02 -0.04 2.70 3.27 2abzA1 TRP 257 H 0.14 0.32 -0.34 -0.55 7.97 7.54 2abzA1 TRP 257 HA 0.03 0.10 0.36 -0.75 4.62 4.36 2abzA1 TRP 257 HB2 0.13 -0.09 -0.18 -0.04 3.23 3.05 2abzA1 TRP 257 HB3 -0.28 0.14 0.07 -0.04 3.23 3.13 2abzA1 TRP 257 HD1 0.10 0.12 -0.14 -0.04 7.22 7.26 2abzA1 TRP 257 HE1 0.05 0.05 -0.04 -0.04 10.20 10.22 2abzA1 TRP 257 HE3 -0.57 0.03 -0.10 -0.04 7.59 6.91 2abzA1 TRP 257 HZ2 0.02 0.06 -0.04 -0.04 7.44 7.44 2abzA1 TRP 257 HZ3 -0.20 0.00 -0.11 -0.04 7.13 6.77 2abzA1 TRP 257 HH2 -0.02 0.07 -0.04 -0.04 7.19 7.15 2abzA1 SER 258 H -0.20 0.56 0.00 -0.55 8.46 8.27 2abzA1 SER 258 HA -0.88 0.06 0.32 -0.75 4.49 3.24 2abzA1 SER 258 HB2 -0.47 0.04 -0.04 -0.04 3.95 3.44 2abzA1 SER 258 HB3 -1.56 -0.01 0.04 -0.04 3.93 2.35 2abzA1 TYR 259 H -0.02 0.53 -0.18 -0.55 8.29 8.07 2abzA1 TYR 259 HA -0.15 0.28 0.34 -0.75 4.56 4.27 2abzA1 TYR 259 HB2 -0.15 0.08 0.20 -0.04 3.06 3.15 2abzA1 TYR 259 HB3 -0.06 -0.05 0.13 -0.04 2.98 2.96 2abzA1 TYR 259 HD2 -0.14 0.12 0.00 -0.04 7.15 7.09 2abzA1 TYR 259 HE2 -0.18 0.01 0.05 -0.04 6.85 6.69 2abzA1 ASN 260 H -0.02 0.36 -0.37 -0.55 8.53 7.96 2abzA1 ASN 260 HA -0.09 0.04 0.57 -0.75 4.76 4.53 2abzA1 ASN 260 HB2 -0.06 0.12 0.17 -0.04 2.88 3.07 2abzA1 ASN 260 HB3 -0.05 -0.04 0.12 -0.04 2.79 2.79 2abzA1 ASN 260 HD21 0.25 -0.13 -0.00 -0.04 7.03 7.11 2abzA1 ASN 260 HD22 0.10 -0.03 0.03 -0.04 7.74 7.81 2abzA1 GLN 261 H -0.51 0.39 -0.35 -0.55 8.47 7.46 2abzA1 GLN 261 HA -0.34 0.08 0.72 -0.75 4.36 4.07 2abzA1 GLN 261 HB2 -0.66 0.12 0.10 -0.04 2.15 1.68 2abzA1 GLN 261 HB3 -0.41 -0.00 0.06 -0.04 2.02 1.63 2abzA1 GLN 261 HG2 -1.78 0.12 -0.09 -0.04 2.40 0.61 2abzA1 GLN 261 HG3 -1.91 -0.10 -0.08 -0.04 2.39 0.26 2abzA1 GLN 261 HE21 -0.10 -0.03 -0.03 -0.04 6.97 6.78 2abzA1 GLN 261 HE22 -0.58 -0.01 -0.12 -0.04 7.69 6.93 2abzA1 GLY 262 H -0.32 0.34 -0.43 -0.55 8.43 7.47 2abzA1 GLY 262 HA2 -0.29 -0.01 0.25 -0.51 4.01 3.44 2abzA1 GLY 262 HA3 -0.17 0.13 0.68 -0.51 4.01 4.15 2abzA1 ILE 263 H -0.23 0.36 -0.10 -0.55 8.25 7.73 2abzA1 ILE 263 HA 0.01 0.25 0.65 -0.75 4.18 4.34 2abzA1 ILE 263 HB -0.02 -0.17 -0.23 -0.04 1.89 1.44 2abzA1 ILE 263 HG12 0.07 0.26 -0.23 -0.04 1.49 1.55 2abzA1 ILE 263 HG13 -0.16 0.04 -0.22 -0.04 1.21 0.83 2abzA1 ILE 263 HG23 0.28 0.01 -0.71 -0.04 0.93 0.47 2abzA1 ILE 263 HD13 0.03 -0.05 -0.16 -0.04 0.88 0.66 2abzA1 LYS 264 H -0.08 0.32 0.12 -0.55 8.42 8.23 2abzA1 LYS 264 HA -0.17 -0.02 0.22 -0.75 4.32 3.60 2abzA1 LYS 264 HB2 -0.24 0.07 0.11 -0.04 1.87 1.78 2abzA1 LYS 264 HB3 -0.58 0.08 0.14 -0.04 1.79 1.39 2abzA1 LYS 264 HG2 -0.62 -0.02 -0.14 -0.04 1.46 0.65 2abzA1 LYS 264 HG3 -0.14 -0.10 0.06 -0.04 1.46 1.23 2abzA1 LYS 264 HD2 -0.13 -0.11 0.01 -0.04 1.69 1.41 2abzA1 LYS 264 HD3 -0.16 0.05 0.02 -0.04 1.68 1.55 2abzA1 LYS 264 HE2 -0.29 0.10 0.02 -0.04 2.99 2.79 2abzA1 LYS 264 HE3 -0.48 -0.03 -0.04 -0.04 2.99 2.40 2abzA1 TYR 265 H 0.07 0.47 0.02 -0.55 8.29 8.30 2abzA1 TYR 265 HA 0.11 0.09 0.62 -0.75 4.56 4.62 2abzA1 TYR 265 HB2 0.28 0.02 0.20 -0.04 3.06 3.53 2abzA1 TYR 265 HB3 0.47 -0.04 0.05 -0.04 2.98 3.42 2abzA1 TYR 265 HD2 0.25 0.06 -0.03 -0.04 7.15 7.39 2abzA1 TYR 265 HE2 0.18 0.01 -0.03 -0.04 6.85 6.97 2abzA1 SER 266 H -0.07 0.50 0.06 -0.55 8.46 8.39 2abzA1 SER 266 HA 0.34 0.35 0.96 -0.75 4.49 5.39 2abzA1 SER 266 HB2 0.02 -0.02 0.23 -0.04 3.95 4.14 2abzA1 SER 266 HB3 0.10 -0.18 0.11 -0.04 3.93 3.92 2abzA1 PHE 267 H 0.47 0.57 0.43 -0.55 8.34 9.25 2abzA1 PHE 267 HA 0.13 0.31 1.08 -0.75 4.62 5.38 2abzA1 PHE 267 HB2 0.27 -0.05 -0.02 -0.04 3.15 3.31 2abzA1 PHE 267 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.97 2abzA1 PHE 267 HD2 0.16 0.05 -0.32 -0.04 7.28 7.13 2abzA1 PHE 267 HE2 0.20 0.03 -0.12 -0.04 7.38 7.45 2abzA1 PHE 267 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 2abzA1 THR 268 H 0.19 0.60 0.29 -0.55 8.28 8.81 2abzA1 THR 268 HA 0.34 0.29 1.10 -0.75 4.39 5.37 2abzA1 THR 268 HB 0.04 -0.04 0.05 -0.04 4.32 4.33 2abzA1 THR 268 HG23 0.02 0.01 -0.23 -0.04 1.22 0.97 2abzA1 PHE 269 H 0.59 0.53 0.34 -0.55 8.34 9.24 2abzA1 PHE 269 HA 0.23 0.29 1.00 -0.75 4.62 5.38 2abzA1 PHE 269 HB2 0.22 -0.08 0.20 -0.04 3.15 3.45 2abzA1 PHE 269 HB3 0.25 0.01 -0.06 -0.04 3.06 3.22 2abzA1 PHE 269 HD2 0.23 -0.00 -0.10 -0.04 7.28 7.36 2abzA1 PHE 269 HE2 0.03 0.02 -0.11 -0.04 7.38 7.27 2abzA1 PHE 269 HZ -0.06 0.04 -0.30 -0.04 7.32 6.96 2abzA1 GLU 270 H 0.17 0.81 0.25 -0.55 8.60 9.28 2abzA1 GLU 270 HA 0.22 0.08 0.44 -0.75 4.29 4.27 2abzA1 GLU 270 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.00 2abzA1 GLU 270 HB3 0.02 -0.05 -0.44 -0.04 1.99 1.48 2abzA1 GLU 270 HG2 0.02 -0.02 -0.32 -0.04 2.34 1.97 2abzA1 GLU 270 HG3 -0.07 0.08 -0.21 -0.04 2.34 2.10 2abzA1 LEU 271 H 0.24 0.63 0.21 -0.55 8.37 8.90 2abzA1 LEU 271 HA 0.34 0.13 0.43 -0.75 4.35 4.50 2abzA1 LEU 271 HB2 0.19 0.02 0.12 -0.04 1.64 1.92 2abzA1 LEU 271 HB3 0.19 -0.12 0.19 -0.04 1.64 1.86 2abzA1 LEU 271 HG 0.22 0.29 0.06 -0.04 1.64 2.17 2abzA1 LEU 271 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 2abzA1 LEU 271 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.01 2abzA1 ARG 272 H 0.16 0.11 0.15 -0.55 8.46 8.33 2abzA1 ARG 272 HA 0.06 0.10 0.49 -0.75 4.34 4.23 2abzA1 ARG 272 HB2 0.09 0.00 0.09 -0.04 1.90 2.05 2abzA1 ARG 272 HB3 0.06 -0.05 0.08 -0.04 1.80 1.85 2abzA1 ARG 272 HG2 0.10 0.04 0.03 -0.04 1.67 1.79 2abzA1 ARG 272 HG3 0.16 0.01 0.06 -0.04 1.67 1.85 2abzA1 ARG 272 HD2 0.04 0.01 0.01 -0.04 3.22 3.25 2abzA1 ARG 272 HD3 0.04 -0.02 0.00 -0.04 3.22 3.21 2abzA1 ASP 273 H -0.10 -0.00 0.06 -0.55 8.40 7.80 2abzA1 ASP 273 HA 0.01 0.14 0.38 -0.75 4.63 4.40 2abzA1 ASP 273 HB2 -0.08 0.01 0.24 -0.04 2.71 2.85 2abzA1 ASP 273 HB3 -0.01 0.14 0.13 -0.04 2.70 2.92 2abzA1 THR 274 H -0.11 0.09 0.13 -0.55 8.28 7.85 2abzA1 THR 274 HA 0.07 0.31 0.88 -0.75 4.39 4.89 2abzA1 THR 274 HB -0.02 0.09 0.20 -0.04 4.32 4.54 2abzA1 THR 274 HG23 -0.03 0.07 -0.06 -0.04 1.22 1.16 2abzA1 GLY 275 H -0.43 -0.18 -0.05 -0.55 8.43 7.22 2abzA1 GLY 275 HA2 -0.84 -0.02 0.18 -0.51 4.01 2.83 2abzA1 GLY 275 HA3 -0.15 0.39 0.86 -0.51 4.01 4.60 2abzA1 ARG 276 H -0.32 -0.08 0.05 -0.55 8.46 7.55 2abzA1 ARG 276 HA -0.33 0.21 0.51 -0.75 4.34 3.98 2abzA1 ARG 276 HB2 -0.35 0.05 0.10 -0.04 1.90 1.65 2abzA1 ARG 276 HB3 -0.68 -0.17 0.16 -0.04 1.80 1.07 2abzA1 ARG 276 HG2 -1.70 0.02 -0.18 -0.04 1.67 -0.22 2abzA1 ARG 276 HG3 -0.47 0.06 0.04 -0.04 1.67 1.26 2abzA1 ARG 276 HD2 -0.25 0.02 0.01 -0.04 3.22 2.95 2abzA1 ARG 276 HD3 -0.40 -0.03 -0.00 -0.04 3.22 2.75 2abzA1 TYR 277 H -0.41 -0.11 0.05 -0.55 8.29 7.27 2abzA1 TYR 277 HA -0.12 0.29 0.73 -0.75 4.56 4.71 2abzA1 TYR 277 HB2 -0.09 -0.08 -0.09 -0.04 3.06 2.75 2abzA1 TYR 277 HB3 -0.07 0.27 -0.21 -0.04 2.98 2.93 2abzA1 TYR 277 HD2 -0.06 0.03 -0.02 -0.04 7.15 7.06 2abzA1 TYR 277 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 2abzA1 GLY 278 H -0.45 -0.25 -0.11 -0.55 8.43 7.07 2abzA1 GLY 278 HA2 -1.77 -0.02 0.21 -0.51 4.01 1.91 2abzA1 GLY 278 HA3 -0.72 0.16 0.22 -0.51 4.01 3.16 2abzA1 PHE 279 H -0.31 0.19 0.15 -0.55 8.34 7.81 2abzA1 PHE 279 HA 0.12 0.01 0.43 -0.75 4.62 4.42 2abzA1 PHE 279 HB2 -0.02 0.03 0.08 -0.04 3.15 3.20 2abzA1 PHE 279 HB3 -0.02 0.22 0.11 -0.04 3.06 3.32 2abzA1 PHE 279 HD2 0.13 -0.00 -0.05 -0.04 7.28 7.32 2abzA1 PHE 279 HE2 0.08 0.14 0.05 -0.04 7.38 7.61 2abzA1 PHE 279 HZ -0.05 0.02 0.01 -0.04 7.32 7.27 2abzA1 LEU 280 H 0.01 0.48 -0.28 -0.55 8.37 8.04 2abzA1 LEU 280 HA -0.12 0.14 0.48 -0.75 4.35 4.09 2abzA1 LEU 280 HB2 0.01 0.20 0.13 -0.04 1.64 1.93 2abzA1 LEU 280 HB3 -0.04 -0.05 0.19 -0.04 1.64 1.70 2abzA1 LEU 280 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 2abzA1 LEU 280 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2abzA1 LEU 280 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2abzA1 LEU 281 H 0.07 0.23 -0.76 -0.55 8.37 7.36 2abzA1 LEU 281 HA 0.11 -0.04 0.30 -0.75 4.35 3.97 2abzA1 LEU 281 HB2 0.11 0.13 -0.06 -0.04 1.64 1.78 2abzA1 LEU 281 HB3 0.23 -0.05 -0.05 -0.04 1.64 1.73 2abzA1 LEU 281 HG 0.11 0.11 -0.15 -0.04 1.64 1.67 2abzA1 LEU 281 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.85 2abzA1 LEU 281 HD23 0.12 0.02 -0.15 -0.04 0.89 0.83 2abzA1 PRO 282 HA 0.08 0.13 0.37 -0.51 4.44 4.51 2abzA1 PRO 282 HB2 -0.08 -0.10 0.06 -0.04 2.28 2.12 2abzA1 PRO 282 HB3 -0.19 0.12 0.14 -0.04 2.02 2.05 2abzA1 PRO 282 HG2 -0.08 -0.07 0.05 -0.04 2.03 1.89 2abzA1 PRO 282 HG3 -0.32 0.09 0.07 -0.04 2.03 1.84 2abzA1 PRO 282 HD2 0.03 -0.00 0.17 -0.04 3.68 3.83 2abzA1 PRO 282 HD3 -0.31 0.20 0.21 -0.04 3.65 3.71 2abzA1 ALA 283 H 0.09 0.19 0.18 -0.55 8.40 8.31 2abzA1 ALA 283 HA -0.37 0.07 0.29 -0.75 4.34 3.58 2abzA1 ALA 283 HB3 -0.10 0.07 0.14 -0.04 1.41 1.48 2abzA1 SER 284 H -0.05 0.05 -0.31 -0.55 8.46 7.60 2abzA1 SER 284 HA -0.06 0.12 0.45 -0.75 4.49 4.24 2abzA1 SER 284 HB2 -0.05 0.05 0.07 -0.04 3.95 3.98 2abzA1 SER 284 HB3 -0.05 0.01 0.09 -0.04 3.93 3.93 2abzA1 GLN 285 H -0.05 0.50 -0.43 -0.55 8.47 7.94 2abzA1 GLN 285 HA -0.10 0.16 0.66 -0.75 4.36 4.33 2abzA1 GLN 285 HB2 0.01 0.15 -0.02 -0.04 2.15 2.25 2abzA1 GLN 285 HB3 -0.02 -0.08 0.07 -0.04 2.02 1.96 2abzA1 GLN 285 HG2 -0.06 0.06 -0.09 -0.04 2.40 2.27 2abzA1 GLN 285 HG3 -0.03 -0.03 -0.10 -0.04 2.39 2.19 2abzA1 GLN 285 HE21 0.16 -0.07 0.00 -0.04 6.97 7.03 2abzA1 GLN 285 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 2abzA1 ILE 286 H -0.12 0.46 -0.31 -0.55 8.25 7.73 2abzA1 ILE 286 HA -0.07 0.00 0.34 -0.75 4.18 3.70 2abzA1 ILE 286 HB -0.14 0.07 0.14 -0.04 1.89 1.91 2abzA1 ILE 286 HG12 -0.28 -0.07 -0.08 -0.04 1.49 1.02 2abzA1 ILE 286 HG13 -0.34 -0.01 -0.01 -0.04 1.21 0.80 2abzA1 ILE 286 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 2abzA1 ILE 286 HD13 -0.89 0.02 -0.31 -0.04 0.88 -0.34 2abzA1 ILE 287 H -0.11 0.19 -0.08 -0.55 8.25 7.71 2abzA1 ILE 287 HA -0.47 0.05 0.40 -0.75 4.18 3.42 2abzA1 ILE 287 HB -0.07 0.09 0.05 -0.04 1.89 1.92 2abzA1 ILE 287 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 2abzA1 ILE 287 HG13 0.07 0.03 -0.03 -0.04 1.21 1.23 2abzA1 ILE 287 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.78 2abzA1 ILE 287 HD13 0.26 -0.03 -0.19 -0.04 0.88 0.88 2abzA1 PRO 288 HA -0.07 0.05 0.43 -0.51 4.44 4.34 2abzA1 PRO 288 HB2 -0.28 0.03 0.03 -0.04 2.28 2.02 2abzA1 PRO 288 HB3 -0.92 0.03 0.06 -0.04 2.02 1.16 2abzA1 PRO 288 HG2 -0.24 0.11 0.11 -0.04 2.03 1.97 2abzA1 PRO 288 HG3 -0.30 0.04 0.06 -0.04 2.03 1.79 2abzA1 PRO 288 HD2 -0.15 -0.03 -0.27 -0.04 3.68 3.19 2abzA1 PRO 288 HD3 -0.12 0.09 0.08 -0.04 3.65 3.65 2abzA1 THR 289 H -0.13 0.60 -0.34 -0.55 8.28 7.86 2abzA1 THR 289 HA 0.02 -0.03 0.40 -0.75 4.39 4.03 2abzA1 THR 289 HB -0.04 0.14 0.15 -0.04 4.32 4.53 2abzA1 THR 289 HG23 0.08 -0.05 -0.02 -0.04 1.22 1.19 2abzA1 ALA 290 H -0.30 0.67 0.02 -0.55 8.40 8.25 2abzA1 ALA 290 HA -0.13 -0.04 0.37 -0.75 4.34 3.79 2abzA1 ALA 290 HB3 -0.65 0.01 0.15 -0.04 1.41 0.88 2abzA1 GLN 291 H -0.62 0.70 -0.09 -0.55 8.47 7.91 2abzA1 GLN 291 HA -0.38 0.00 0.35 -0.75 4.36 3.58 2abzA1 GLN 291 HB2 -0.00 0.11 0.13 -0.04 2.15 2.36 2abzA1 GLN 291 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.96 2abzA1 GLN 291 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.41 2abzA1 GLN 291 HG3 -0.75 0.01 0.02 -0.04 2.39 1.63 2abzA1 GLN 291 HE21 0.15 -0.01 -0.06 -0.04 6.97 7.02 2abzA1 GLN 291 HE22 0.26 0.00 -0.05 -0.04 7.69 7.87 2abzA1 GLU 292 H 0.06 0.51 -0.03 -0.55 8.60 8.59 2abzA1 GLU 292 HA 0.02 0.08 0.60 -0.75 4.29 4.24 2abzA1 GLU 292 HB2 0.05 0.14 0.17 -0.04 2.09 2.41 2abzA1 GLU 292 HB3 0.19 -0.03 0.19 -0.04 1.99 2.29 2abzA1 GLU 292 HG2 0.10 0.19 0.23 -0.04 2.34 2.82 2abzA1 GLU 292 HG3 0.09 -0.04 -0.12 -0.04 2.34 2.22 2abzA1 THR 293 H 0.09 0.57 -0.16 -0.55 8.28 8.23 2abzA1 THR 293 HA 0.07 0.01 0.45 -0.75 4.39 4.16 2abzA1 THR 293 HB 0.19 0.11 0.10 -0.04 4.32 4.68 2abzA1 THR 293 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.03 2abzA1 TRP 294 H 0.40 0.61 -0.14 -0.55 7.97 8.30 2abzA1 TRP 294 HA -0.32 -0.03 0.41 -0.75 4.62 3.93 2abzA1 TRP 294 HB2 0.19 0.00 0.08 -0.04 3.23 3.46 2abzA1 TRP 294 HB3 0.09 0.27 0.18 -0.04 3.23 3.73 2abzA1 TRP 294 HD1 0.12 0.06 -0.05 -0.04 7.22 7.31 2abzA1 TRP 294 HE1 -0.11 -0.01 -0.08 -0.04 10.20 9.96 2abzA1 TRP 294 HE3 -0.74 -0.02 0.02 -0.04 7.59 6.81 2abzA1 TRP 294 HZ2 -0.68 -0.02 -0.08 -0.04 7.44 6.63 2abzA1 TRP 294 HZ3 -0.19 0.02 -0.09 -0.04 7.13 6.83 2abzA1 TRP 294 HH2 -1.19 0.04 -0.07 -0.04 7.19 5.93 2abzA1 LEU 295 H 0.01 0.38 -0.27 -0.55 8.37 7.94 2abzA1 LEU 295 HA -0.48 -0.01 0.35 -0.75 4.35 3.46 2abzA1 LEU 295 HB2 -0.06 0.16 0.15 -0.04 1.64 1.85 2abzA1 LEU 295 HB3 -0.13 -0.02 -0.36 -0.04 1.64 1.10 2abzA1 LEU 295 HG -0.11 -0.02 -0.02 -0.04 1.64 1.45 2abzA1 LEU 295 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 2abzA1 LEU 295 HD23 -0.04 0.05 0.04 -0.04 0.89 0.90 2abzA1 GLY 296 H -0.06 0.36 -0.22 -0.55 8.43 7.97 2abzA1 GLY 296 HA2 -0.08 0.09 0.57 -0.51 4.01 4.09 2abzA1 GLY 296 HA3 0.09 0.03 0.28 -0.51 4.01 3.90 2abzA1 VAL 297 H -0.08 0.66 -0.05 -0.55 8.24 8.22 2abzA1 VAL 297 HA 0.04 -0.02 0.37 -0.75 4.13 3.78 2abzA1 VAL 297 HB -0.07 0.08 0.15 -0.04 2.12 2.24 2abzA1 VAL 297 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 2abzA1 VAL 297 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.77 2abzA1 LEU 298 H -0.69 0.94 -0.00 -0.55 8.37 8.08 2abzA1 LEU 298 HA -0.45 -0.01 0.41 -0.75 4.35 3.55 2abzA1 LEU 298 HB2 -2.09 0.01 0.05 -0.04 1.64 -0.43 2abzA1 LEU 298 HB3 -0.87 0.11 0.06 -0.04 1.64 0.90 2abzA1 LEU 298 HG -0.32 -0.01 -0.22 -0.04 1.64 1.05 2abzA1 LEU 298 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.64 2abzA1 LEU 298 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.33 2abzA1 THR 299 H -0.27 0.47 -0.37 -0.55 8.28 7.56 2abzA1 THR 299 HA -0.14 -0.01 0.41 -0.75 4.39 3.89 2abzA1 THR 299 HB -0.14 0.16 0.16 -0.04 4.32 4.46 2abzA1 THR 299 HG23 -0.12 -0.04 -0.20 -0.04 1.22 0.82 2abzA1 ILE 300 H -0.11 0.46 -0.14 -0.55 8.25 7.91 2abzA1 ILE 300 HA -0.11 0.02 0.43 -0.75 4.18 3.76 2abzA1 ILE 300 HB 0.01 0.11 0.10 -0.04 1.89 2.06 2abzA1 ILE 300 HG12 -0.55 -0.04 -0.09 -0.04 1.49 0.77 2abzA1 ILE 300 HG13 -0.19 0.14 0.02 -0.04 1.21 1.13 2abzA1 ILE 300 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.85 2abzA1 ILE 300 HD13 -0.21 -0.03 -0.14 -0.04 0.88 0.46 2abzA1 MET 301 H -0.06 0.59 -0.12 -0.55 8.47 8.32 2abzA1 MET 301 HA 0.02 0.02 0.41 -0.75 4.52 4.21 2abzA1 MET 301 HB2 -0.07 0.09 0.13 -0.04 2.15 2.25 2abzA1 MET 301 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.92 2abzA1 MET 301 HG2 0.08 -0.03 -0.05 -0.04 2.63 2.58 2abzA1 MET 301 HG3 0.04 0.10 -0.05 -0.04 2.56 2.60 2abzA1 MET 301 HE3 0.08 -0.01 -0.13 -0.04 2.10 2.00 2abzA1 GLU 302 H -0.08 0.59 -0.21 -0.55 8.60 8.35 2abzA1 GLU 302 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2abzA1 GLU 302 HB2 -0.07 0.13 0.16 -0.04 2.09 2.27 2abzA1 GLU 302 HB3 -0.05 -0.04 -0.05 -0.04 1.99 1.81 2abzA1 GLU 302 HG2 -0.05 -0.05 -0.03 -0.04 2.34 2.17 2abzA1 GLU 302 HG3 -0.08 0.05 -0.03 -0.04 2.34 2.24 2abzA1 HIS 303 H -0.00 0.50 -0.12 -0.55 8.41 8.24 2abzA1 HIS 303 HA -0.11 0.04 0.52 -0.75 4.63 4.32 2abzA1 HIS 303 HB2 -0.11 -0.01 0.09 -0.04 3.26 3.19 2abzA1 HIS 303 HB3 -0.21 0.07 0.06 -0.04 3.20 3.08 2abzA1 HIS 303 HD2 -0.51 0.03 -0.17 -0.04 6.97 6.27 2abzA1 HIS 303 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 2abzA1 THR 304 H -0.12 0.23 -0.59 -0.55 8.28 7.25 2abzA1 THR 304 HA -0.45 0.01 0.53 -0.75 4.39 3.73 2abzA1 THR 304 HB -0.02 0.12 0.12 -0.04 4.32 4.50 2abzA1 THR 304 HG23 0.14 -0.03 -0.19 -0.04 1.22 1.11 2abzA1 VAL 305 H -0.06 0.48 -0.10 -0.55 8.24 8.01 2abzA1 VAL 305 HA -0.01 0.06 0.23 -0.75 4.13 3.65 2abzA1 VAL 305 HB -0.03 0.00 0.05 -0.04 2.12 2.10 2abzA1 VAL 305 HG13 -0.05 0.01 0.09 -0.04 0.97 0.97 2abzA1 VAL 305 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84