============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 2 0.900 31.527 16.773 11.320 -99.200 -91.000 PHE 32 1.000 14.784 10.887 32.026 -99.200 -91.000 TRP 38 1.040 29.030 9.082 30.090 -99.200 -91.000 TRP6 38 1.020 29.025 10.582 28.262 -99.200 -91.000 HIS 41 0.900 36.724 8.034 39.218 -99.200 -91.000 TYR 43 0.840 32.201 13.783 31.008 -99.200 -91.000 PHE 53 1.000 35.549 15.182 25.833 -99.200 -91.000 TYR 59 0.840 33.295 19.915 23.675 -99.200 -91.000 PHE 71 1.000 32.813 41.447 19.513 -99.200 -91.000 TYR 75 0.840 31.702 32.431 27.176 -99.200 -91.000 HIS 80 0.900 29.517 23.292 43.452 -99.200 -91.000 HIS 81 0.900 27.451 20.319 41.933 -99.200 -91.000 TYR 94 0.840 36.142 24.944 22.139 -99.200 -91.000 PHE 99 1.000 41.539 33.609 23.818 -99.200 -91.000 TYR 100 0.840 35.302 28.895 25.734 -99.200 -91.000 HIS 103 0.900 37.595 29.202 41.347 -99.200 -91.000 PHE 112 1.000 33.575 19.033 38.967 -99.200 -91.000 PHE 123 1.000 37.977 21.061 23.740 -99.200 -91.000 PHE 127 1.000 42.846 29.584 31.183 -99.200 -91.000 TYR 137 0.840 24.589 31.761 49.519 -99.200 -91.000 TRP 140 1.040 37.134 39.196 48.152 -99.200 -91.000 TRP6 140 1.020 36.347 41.015 46.866 -99.200 -91.000 TYR 154 0.840 44.158 42.917 30.865 -99.200 -91.000 TRP 160 1.040 40.394 38.320 26.427 -99.200 -91.000 TRP6 160 1.020 39.157 39.410 28.122 -99.200 -91.000 TYR 162 0.840 31.705 43.622 25.311 -99.200 -91.000 PHE 171 1.000 22.841 24.470 27.682 -99.200 -91.000 TRP 205 1.040 26.215 48.060 51.557 -99.200 -91.000 TRP6 205 1.020 26.190 50.320 52.245 -99.200 -91.000 TYR 209 0.840 27.609 40.484 57.087 -99.200 -91.000 PHE 233 1.000 24.707 53.104 41.328 -99.200 -91.000 TYR 238 0.840 26.314 34.420 37.803 -99.200 -91.000 PHE 239 1.000 31.611 39.838 35.469 -99.200 -91.000 TYR 245 0.840 34.123 46.206 34.644 -99.200 -91.000 TYR 248 0.840 39.797 52.080 35.699 -99.200 -91.000 TRP 261 1.040 34.585 49.321 52.646 -99.200 -91.000 TRP6 261 1.020 32.546 48.937 51.511 -99.200 -91.000 TYR 266 0.840 25.084 37.466 53.375 -99.200 -91.000 PHE 271 1.000 29.111 45.388 47.911 -99.200 -91.000 TRP 273 1.040 31.162 41.564 39.811 -99.200 -91.000 TRP6 273 1.020 33.502 41.830 39.569 -99.200 -91.000 PHE 286 1.000 25.548 51.234 31.700 -99.200 -91.000 TYR 292 0.840 22.702 57.577 31.941 -99.200 -91.000 PHE 303 1.000 14.018 34.449 31.860 -99.200 -91.000 TRP 306 1.040 15.219 36.077 41.197 -99.200 -91.000 TRP6 306 1.020 16.488 35.248 43.013 -99.200 -91.000 TYR 308 0.840 11.556 36.840 45.324 -99.200 -91.000 PHE 309 1.000 10.253 40.250 41.837 -99.200 -91.000 TYR 319 0.840 10.382 36.364 36.052 -99.200 -91.000 HIS 326 0.900 9.599 28.184 41.927 -99.200 -91.000 PHE 333 1.000 15.132 28.731 33.573 -99.200 -91.000 TRP 340 1.040 7.286 34.426 28.202 -99.200 -91.000 TRP6 340 1.020 8.826 35.582 29.569 -99.200 -91.000 HIS 345 0.900 17.267 41.769 26.934 -99.200 -91.000 HIS 346 0.900 17.554 38.574 30.146 -99.200 -91.000 PHE 348 1.000 25.867 32.238 28.408 -99.200 -91.000 PHE 352 1.000 18.708 26.188 31.485 -99.200 -91.000 PHE 359 1.000 13.373 14.356 28.071 -99.200 -91.000 HIS 367 0.900 16.455 27.148 18.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gakA1 ARG 44 HA 0.14 -0.05 0.23 -0.75 4.34 3.91 2gakA1 ARG 44 HB2 -0.03 0.01 0.02 -0.04 1.90 1.86 2gakA1 ARG 44 HB3 -0.11 -0.19 -0.03 -0.04 1.80 1.42 2gakA1 ARG 44 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2gakA1 ARG 44 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2gakA1 ARG 44 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2gakA1 ARG 44 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.09 2gakA1 HIS 45 H 0.28 0.15 0.10 -0.55 8.41 8.38 2gakA1 HIS 45 HA 0.00 0.14 0.60 -0.75 4.63 4.62 2gakA1 HIS 45 HB2 0.01 0.07 0.17 -0.04 3.26 3.46 2gakA1 HIS 45 HB3 0.00 -0.03 0.09 -0.04 3.20 3.22 2gakA1 HIS 45 HD2 0.02 0.05 -0.05 -0.04 6.97 6.94 2gakA1 HIS 45 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2gakA1 LEU 46 H -0.25 -0.04 -0.43 -0.55 8.37 7.10 2gakA1 LEU 46 HA -0.14 0.33 0.91 -0.75 4.35 4.69 2gakA1 LEU 46 HB2 -0.22 -0.04 -0.03 -0.04 1.64 1.30 2gakA1 LEU 46 HB3 -0.16 0.10 0.08 -0.04 1.64 1.62 2gakA1 LEU 46 HG -1.19 -0.20 -0.20 -0.04 1.64 0.01 2gakA1 LEU 46 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.69 2gakA1 LEU 46 HD23 -0.12 0.08 -0.23 -0.04 0.89 0.58 2gakA1 GLU 47 H -0.06 0.15 -0.23 -0.55 8.60 7.92 2gakA1 GLU 47 HA -0.05 0.11 0.58 -0.75 4.29 4.17 2gakA1 GLU 47 HB2 -0.03 0.06 0.05 -0.04 2.09 2.13 2gakA1 GLU 47 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.84 2gakA1 GLU 47 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 2gakA1 GLU 47 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.24 2gakA1 LEU 48 H -0.03 0.13 0.06 -0.55 8.37 7.99 2gakA1 LEU 48 HA -0.02 0.30 0.70 -0.75 4.35 4.58 2gakA1 LEU 48 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 2gakA1 LEU 48 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2gakA1 LEU 48 HG -0.05 0.09 -0.26 -0.04 1.64 1.38 2gakA1 LEU 48 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 2gakA1 LEU 48 HD23 -0.04 0.06 -0.14 -0.04 0.89 0.74 2gakA1 ASN 56 HA -0.00 -0.00 0.12 -0.75 4.76 4.13 2gakA1 ASN 56 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 2gakA1 ASN 56 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 2gakA1 ASN 56 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2gakA1 ASN 56 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 2gakA1 VAL 57 H -0.01 0.23 0.11 -0.55 8.24 8.01 2gakA1 VAL 57 HA -0.13 0.13 0.78 -0.75 4.13 4.15 2gakA1 VAL 57 HB -0.44 0.04 -0.00 -0.04 2.12 1.67 2gakA1 VAL 57 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.89 2gakA1 VAL 57 HG23 -0.23 -0.03 -0.21 -0.04 0.95 0.43 2gakA1 ASN 58 H -0.08 0.17 0.11 -0.55 8.53 8.18 2gakA1 ASN 58 HA -0.03 0.21 0.74 -0.75 4.76 4.93 2gakA1 ASN 58 HB2 -0.03 0.14 0.08 -0.04 2.88 3.03 2gakA1 ASN 58 HB3 -0.04 -0.05 0.23 -0.04 2.79 2.89 2gakA1 ASN 58 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 2gakA1 ASN 58 HD22 -0.02 0.09 0.01 -0.04 7.74 7.78 2gakA1 CYS 59 H -0.01 0.40 0.12 -0.55 8.50 8.47 2gakA1 CYS 59 HA -0.02 0.00 0.34 -0.75 4.58 4.15 2gakA1 CYS 59 HB2 0.01 0.07 0.11 -0.04 2.97 3.13 2gakA1 CYS 59 HB3 0.01 0.09 0.01 -0.04 2.97 3.05 2gakA1 THR 60 H -0.01 0.11 -0.25 -0.55 8.28 7.57 2gakA1 THR 60 HA -0.01 0.16 0.36 -0.75 4.39 4.15 2gakA1 THR 60 HB -0.01 -0.06 0.02 -0.04 4.32 4.23 2gakA1 THR 60 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 2gakA1 LYS 61 H -0.03 0.20 -0.24 -0.55 8.42 7.81 2gakA1 LYS 61 HA -0.03 0.14 0.46 -0.75 4.32 4.14 2gakA1 LYS 61 HB2 -0.04 0.13 0.14 -0.04 1.87 2.05 2gakA1 LYS 61 HB3 -0.03 -0.10 0.04 -0.04 1.79 1.66 2gakA1 LYS 61 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 2gakA1 LYS 61 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 2gakA1 LYS 61 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2gakA1 LYS 61 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 2gakA1 LYS 61 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2gakA1 LYS 61 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2gakA1 ILE 62 H -0.04 0.30 -0.18 -0.55 8.25 7.79 2gakA1 ILE 62 HA -0.04 -0.00 0.33 -0.75 4.18 3.71 2gakA1 ILE 62 HB -0.03 0.14 0.13 -0.04 1.89 2.08 2gakA1 ILE 62 HG12 -0.07 -0.04 -0.19 -0.04 1.49 1.14 2gakA1 ILE 62 HG13 -0.07 0.08 -0.09 -0.04 1.21 1.10 2gakA1 ILE 62 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2gakA1 ILE 62 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.61 2gakA1 LEU 63 H -0.05 0.61 -0.11 -0.55 8.37 8.28 2gakA1 LEU 63 HA -0.08 -0.00 0.30 -0.75 4.35 3.81 2gakA1 LEU 63 HB2 -0.08 0.10 0.06 -0.04 1.64 1.67 2gakA1 LEU 63 HB3 -0.20 0.05 0.02 -0.04 1.64 1.47 2gakA1 LEU 63 HG -0.07 0.09 0.05 -0.04 1.64 1.67 2gakA1 LEU 63 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.71 2gakA1 LEU 63 HD23 -0.18 -0.00 -0.14 -0.04 0.89 0.53 2gakA1 GLN 64 H -0.04 0.15 -0.71 -0.55 8.47 7.33 2gakA1 GLN 64 HA -0.03 0.17 0.65 -0.75 4.36 4.40 2gakA1 GLN 64 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 2gakA1 GLN 64 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.05 2gakA1 GLN 64 HG2 -0.03 0.02 -0.02 -0.04 2.40 2.33 2gakA1 GLN 64 HG3 -0.03 0.28 0.05 -0.04 2.39 2.65 2gakA1 GLN 64 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2gakA1 GLN 64 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 2gakA1 GLY 65 H -0.02 0.53 -0.39 -0.55 8.43 8.00 2gakA1 GLY 65 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2gakA1 GLY 65 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 2gakA1 ASP 66 H -0.02 0.57 -0.09 -0.55 8.40 8.31 2gakA1 ASP 66 HA -0.01 0.15 0.38 -0.75 4.63 4.39 2gakA1 ASP 66 HB2 -0.02 0.15 0.10 -0.04 2.71 2.90 2gakA1 ASP 66 HB3 -0.03 -0.14 0.00 -0.04 2.70 2.49 2gakA1 PRO 67 HA -0.01 0.07 0.40 -0.51 4.44 4.39 2gakA1 PRO 67 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 2gakA1 PRO 67 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2gakA1 PRO 67 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2gakA1 PRO 67 HG3 -0.00 0.14 0.17 -0.04 2.03 2.30 2gakA1 PRO 67 HD2 -0.01 -0.00 0.23 -0.04 3.68 3.86 2gakA1 PRO 67 HD3 -0.01 0.35 0.31 -0.04 3.65 4.26 2gakA1 GLU 68 H -0.02 0.14 -0.22 -0.55 8.60 7.96 2gakA1 GLU 68 HA -0.03 0.11 0.43 -0.75 4.29 4.05 2gakA1 GLU 68 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 2gakA1 GLU 68 HB3 -0.03 0.05 -0.00 -0.04 1.99 1.96 2gakA1 GLU 68 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 2gakA1 GLU 68 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2gakA1 GLU 69 H -0.04 0.14 -0.18 -0.55 8.60 7.98 2gakA1 GLU 69 HA -0.08 0.07 0.41 -0.75 4.29 3.94 2gakA1 GLU 69 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.04 2gakA1 GLU 69 HB3 -0.05 0.10 -0.12 -0.04 1.99 1.88 2gakA1 GLU 69 HG2 -0.06 0.12 0.04 -0.04 2.34 2.40 2gakA1 GLU 69 HG3 -0.10 -0.03 -0.05 -0.04 2.34 2.11 2gakA1 ILE 70 H -0.05 0.59 -0.29 -0.55 8.25 7.95 2gakA1 ILE 70 HA -0.07 -0.04 0.35 -0.75 4.18 3.67 2gakA1 ILE 70 HB -0.03 0.15 0.05 -0.04 1.89 2.02 2gakA1 ILE 70 HG12 -0.03 -0.09 -0.17 -0.04 1.49 1.16 2gakA1 ILE 70 HG13 -0.03 0.17 -0.17 -0.04 1.21 1.13 2gakA1 ILE 70 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2gakA1 ILE 70 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.67 2gakA1 GLN 71 H -0.05 0.57 -0.11 -0.55 8.47 8.34 2gakA1 GLN 71 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2gakA1 GLN 71 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 2gakA1 GLN 71 HB3 -0.04 0.11 0.17 -0.04 2.02 2.22 2gakA1 GLN 71 HG2 -0.03 -0.00 0.00 -0.04 2.40 2.33 2gakA1 GLN 71 HG3 -0.04 -0.02 -0.14 -0.04 2.39 2.15 2gakA1 GLN 71 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2gakA1 GLN 71 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.60 2gakA1 LYS 72 H -0.08 0.40 -0.34 -0.55 8.42 7.85 2gakA1 LYS 72 HA -0.09 0.04 0.40 -0.75 4.32 3.92 2gakA1 LYS 72 HB2 -0.08 0.07 0.12 -0.04 1.87 1.94 2gakA1 LYS 72 HB3 -0.13 0.10 0.14 -0.04 1.79 1.85 2gakA1 LYS 72 HG2 -0.15 -0.02 -0.13 -0.04 1.46 1.11 2gakA1 LYS 72 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.36 2gakA1 LYS 72 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 2gakA1 LYS 72 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.55 2gakA1 LYS 72 HE2 -0.11 -0.04 0.05 -0.04 2.99 2.84 2gakA1 LYS 72 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.81 2gakA1 VAL 73 H -0.18 0.46 -0.13 -0.55 8.24 7.84 2gakA1 VAL 73 HA -0.48 0.05 0.46 -0.75 4.13 3.40 2gakA1 VAL 73 HB -0.49 -0.10 0.07 -0.04 2.12 1.56 2gakA1 VAL 73 HG13 -0.35 0.10 0.04 -0.04 0.97 0.73 2gakA1 VAL 73 HG23 -0.09 0.10 0.04 -0.04 0.95 0.96 2gakA1 LYS 74 H -0.10 0.49 -0.18 -0.55 8.42 8.08 2gakA1 LYS 74 HA -0.03 0.01 0.48 -0.75 4.32 4.02 2gakA1 LYS 74 HB2 -0.04 0.15 0.16 -0.04 1.87 2.10 2gakA1 LYS 74 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 2gakA1 LYS 74 HG2 -0.02 -0.07 0.08 -0.04 1.46 1.40 2gakA1 LYS 74 HG3 -0.04 0.17 0.08 -0.04 1.46 1.63 2gakA1 LYS 74 HD2 -0.01 0.04 0.04 -0.04 1.69 1.71 2gakA1 LYS 74 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 2gakA1 LYS 74 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2gakA1 LYS 74 HE3 -0.03 -0.05 -0.17 -0.04 2.99 2.71 2gakA1 LEU 75 H -0.08 0.42 -0.22 -0.55 8.37 7.94 2gakA1 LEU 75 HA -0.03 0.07 0.57 -0.75 4.35 4.20 2gakA1 LEU 75 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 2gakA1 LEU 75 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.57 2gakA1 LEU 75 HG -0.04 0.21 0.07 -0.04 1.64 1.84 2gakA1 LEU 75 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 2gakA1 LEU 75 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2gakA1 GLU 76 H -0.14 0.35 -0.23 -0.55 8.60 8.03 2gakA1 GLU 76 HA -0.08 0.00 0.47 -0.75 4.29 3.92 2gakA1 GLU 76 HB2 -0.23 0.05 0.13 -0.04 2.09 2.00 2gakA1 GLU 76 HB3 -0.33 0.12 0.24 -0.04 1.99 1.99 2gakA1 GLU 76 HG2 -0.22 -0.04 -0.02 -0.04 2.34 2.02 2gakA1 GLU 76 HG3 -0.35 -0.00 -0.18 -0.04 2.34 1.77 2gakA1 ILE 77 H -0.11 0.49 -0.11 -0.55 8.25 7.97 2gakA1 ILE 77 HA -0.22 -0.00 0.38 -0.75 4.18 3.58 2gakA1 ILE 77 HB 0.01 0.14 0.15 -0.04 1.89 2.15 2gakA1 ILE 77 HG12 -0.01 0.39 0.18 -0.04 1.49 2.01 2gakA1 ILE 77 HG13 0.07 -0.09 0.09 -0.04 1.21 1.24 2gakA1 ILE 77 HG23 0.14 0.02 -0.03 -0.04 0.93 1.01 2gakA1 ILE 77 HD13 -0.00 -0.05 0.03 -0.04 0.88 0.81 2gakA1 LEU 78 H 0.00 0.22 -0.43 -0.55 8.37 7.61 2gakA1 LEU 78 HA 0.06 0.06 0.46 -0.75 4.35 4.18 2gakA1 LEU 78 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2gakA1 LEU 78 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 2gakA1 LEU 78 HG 0.00 0.35 0.17 -0.04 1.64 2.13 2gakA1 LEU 78 HD13 -0.00 -0.04 0.02 -0.04 0.93 0.87 2gakA1 LEU 78 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2gakA1 THR 79 H 0.05 0.33 -0.38 -0.55 8.28 7.73 2gakA1 THR 79 HA 0.05 -0.02 0.42 -0.75 4.39 4.08 2gakA1 THR 79 HB 0.13 0.12 0.18 -0.04 4.32 4.72 2gakA1 THR 79 HG23 0.06 -0.12 0.02 -0.04 1.22 1.15 2gakA1 VAL 80 H 0.04 0.13 0.23 -0.55 8.24 8.09 2gakA1 VAL 80 HA 0.04 0.15 0.43 -0.75 4.13 4.00 2gakA1 VAL 80 HB 0.03 -0.05 0.10 -0.04 2.12 2.15 2gakA1 VAL 80 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2gakA1 VAL 80 HG23 0.02 0.01 0.10 -0.04 0.95 1.05 2gakA1 GLN 81 H 0.06 0.02 -0.14 -0.55 8.47 7.86 2gakA1 GLN 81 HA 0.03 0.11 0.33 -0.75 4.36 4.07 2gakA1 GLN 81 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 2gakA1 GLN 81 HB3 0.08 -0.04 0.03 -0.04 2.02 2.05 2gakA1 GLN 81 HG2 0.05 -0.01 -0.04 -0.04 2.40 2.35 2gakA1 GLN 81 HG3 0.07 0.05 -0.28 -0.04 2.39 2.19 2gakA1 GLN 81 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 2gakA1 GLN 81 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 2gakA1 PHE 82 H 0.21 0.10 -0.40 -0.55 8.34 7.69 2gakA1 PHE 82 HA 0.00 0.05 0.45 -0.75 4.62 4.37 2gakA1 PHE 82 HB2 0.05 -0.06 0.08 -0.04 3.15 3.18 2gakA1 PHE 82 HB3 0.03 0.23 0.15 -0.04 3.06 3.43 2gakA1 PHE 82 HD2 0.03 0.11 -0.00 -0.04 7.28 7.37 2gakA1 PHE 82 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 2gakA1 PHE 82 HZ -0.37 -0.12 -0.01 -0.04 7.32 6.78 2gakA1 LYS 83 H 0.15 0.54 0.01 -0.55 8.42 8.56 2gakA1 LYS 83 HA -0.19 0.01 0.39 -0.75 4.32 3.77 2gakA1 LYS 83 HB2 -0.00 -0.09 0.11 -0.04 1.87 1.85 2gakA1 LYS 83 HB3 0.08 0.10 0.13 -0.04 1.79 2.05 2gakA1 LYS 83 HG2 0.07 0.20 0.17 -0.04 1.46 1.86 2gakA1 LYS 83 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2gakA1 LYS 83 HD2 0.03 -0.11 -0.02 -0.04 1.69 1.55 2gakA1 LYS 83 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 2gakA1 LYS 83 HE2 0.08 0.00 0.03 -0.04 2.99 3.05 2gakA1 LYS 83 HE3 0.08 0.23 -0.26 -0.04 2.99 3.01 2gakA1 LYS 84 H -0.04 0.21 -0.94 -0.55 8.42 7.09 2gakA1 LYS 84 HA -0.06 0.09 0.77 -0.75 4.32 4.36 2gakA1 LYS 84 HB2 -0.01 0.22 0.10 -0.04 1.87 2.14 2gakA1 LYS 84 HB3 -0.02 -0.10 0.18 -0.04 1.79 1.80 2gakA1 LYS 84 HG2 -0.00 -0.10 -0.01 -0.04 1.46 1.31 2gakA1 LYS 84 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 2gakA1 LYS 84 HD2 -0.02 0.04 -0.60 -0.04 1.69 1.07 2gakA1 LYS 84 HD3 0.00 0.22 -0.01 -0.04 1.68 1.86 2gakA1 LYS 84 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2gakA1 LYS 84 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2gakA1 ARG 85 H -0.21 0.41 -0.30 -0.55 8.46 7.80 2gakA1 ARG 85 HA -0.10 0.08 0.67 -0.75 4.34 4.24 2gakA1 ARG 85 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.72 2gakA1 ARG 85 HB3 -0.23 0.06 0.22 -0.04 1.80 1.80 2gakA1 ARG 85 HG2 -0.48 0.13 0.09 -0.04 1.67 1.37 2gakA1 ARG 85 HG3 -0.30 -0.06 -0.27 -0.04 1.67 1.00 2gakA1 ARG 85 HD2 -0.33 -0.04 -0.01 -0.04 3.22 2.80 2gakA1 ARG 85 HD3 -1.12 -0.02 0.03 -0.04 3.22 2.07 2gakA1 PRO 86 HA -0.06 0.00 0.48 -0.51 4.44 4.35 2gakA1 PRO 86 HB2 -0.09 -0.02 0.07 -0.04 2.28 2.20 2gakA1 PRO 86 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2gakA1 PRO 86 HG2 -0.04 0.00 0.09 -0.04 2.03 2.05 2gakA1 PRO 86 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2gakA1 PRO 86 HD2 -0.09 0.06 0.22 -0.04 3.68 3.83 2gakA1 PRO 86 HD3 -0.06 0.22 0.30 -0.04 3.65 4.07 2gakA1 ARG 87 H -0.03 0.15 0.22 -0.55 8.46 8.25 2gakA1 ARG 87 HA -0.16 0.17 0.88 -0.75 4.34 4.48 2gakA1 ARG 87 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 2gakA1 ARG 87 HB3 -0.00 -0.08 0.08 -0.04 1.80 1.76 2gakA1 ARG 87 HG2 -0.11 0.27 -0.11 -0.04 1.67 1.68 2gakA1 ARG 87 HG3 -0.08 -0.06 -0.01 -0.04 1.67 1.49 2gakA1 ARG 87 HD2 -0.20 0.15 -0.18 -0.04 3.22 2.95 2gakA1 ARG 87 HD3 -0.22 0.07 -0.09 -0.04 3.22 2.94 2gakA1 TRP 88 H 0.11 0.11 0.13 -0.55 7.97 7.78 2gakA1 TRP 88 HA 0.04 0.12 0.59 -0.75 4.62 4.62 2gakA1 TRP 88 HB2 0.20 -0.04 0.09 -0.04 3.23 3.44 2gakA1 TRP 88 HB3 0.18 -0.01 -0.03 -0.04 3.23 3.33 2gakA1 TRP 88 HD1 -0.01 0.00 -0.06 -0.04 7.22 7.10 2gakA1 TRP 88 HE1 -0.05 0.04 -0.05 -0.04 10.20 10.10 2gakA1 TRP 88 HE3 0.18 -0.10 -0.03 -0.04 7.59 7.60 2gakA1 TRP 88 HZ2 -0.06 0.04 -0.05 -0.04 7.44 7.34 2gakA1 TRP 88 HZ3 0.06 0.05 -0.05 -0.04 7.13 7.15 2gakA1 TRP 88 HH2 -0.05 0.11 -0.06 -0.04 7.19 7.15 2gakA1 THR 89 H 0.27 0.11 0.23 -0.55 8.28 8.34 2gakA1 THR 89 HA 0.20 0.25 0.88 -0.75 4.39 4.97 2gakA1 THR 89 HB 0.15 0.18 0.04 -0.04 4.32 4.65 2gakA1 THR 89 HG23 0.15 -0.09 0.04 -0.04 1.22 1.28 2gakA1 PRO 90 HA 0.08 0.10 0.44 -0.51 4.44 4.56 2gakA1 PRO 90 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.18 2gakA1 PRO 90 HB3 0.01 0.16 -0.13 -0.04 2.02 2.01 2gakA1 PRO 90 HG2 0.17 0.04 0.05 -0.04 2.03 2.24 2gakA1 PRO 90 HG3 0.19 -0.03 0.07 -0.04 2.03 2.22 2gakA1 PRO 90 HD2 0.19 0.15 0.23 -0.04 3.68 4.20 2gakA1 PRO 90 HD3 0.16 0.19 0.23 -0.04 3.65 4.19 2gakA1 HIS 91 H 0.25 0.11 -0.25 -0.55 8.41 7.97 2gakA1 HIS 91 HA -0.00 0.14 0.47 -0.75 4.63 4.48 2gakA1 HIS 91 HB2 0.02 -0.02 0.04 -0.04 3.26 3.26 2gakA1 HIS 91 HB3 -0.00 0.09 -0.01 -0.04 3.20 3.24 2gakA1 HIS 91 HD2 -0.00 0.07 -0.01 -0.04 6.97 6.99 2gakA1 HIS 91 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 2gakA1 ASP 92 H 0.10 0.08 -0.26 -0.55 8.40 7.77 2gakA1 ASP 92 HA -0.10 0.11 0.44 -0.75 4.63 4.33 2gakA1 ASP 92 HB2 -0.07 0.08 0.23 -0.04 2.71 2.91 2gakA1 ASP 92 HB3 -0.62 0.09 0.01 -0.04 2.70 2.14 2gakA1 TYR 93 H 0.08 0.28 -0.21 -0.55 8.29 7.90 2gakA1 TYR 93 HA -0.30 0.09 0.39 -0.75 4.56 3.98 2gakA1 TYR 93 HB2 -0.14 0.00 0.09 -0.04 3.06 2.97 2gakA1 TYR 93 HB3 -0.22 0.08 -0.07 -0.04 2.98 2.73 2gakA1 TYR 93 HD2 -0.06 0.07 -0.11 -0.04 7.15 7.01 2gakA1 TYR 93 HE2 0.36 0.00 -0.12 -0.04 6.85 7.05 2gakA1 ILE 94 H -0.05 0.31 -0.23 -0.55 8.25 7.73 2gakA1 ILE 94 HA -0.13 0.08 0.30 -0.75 4.18 3.67 2gakA1 ILE 94 HB -0.08 0.06 0.10 -0.04 1.89 1.93 2gakA1 ILE 94 HG12 -0.15 -0.02 -0.19 -0.04 1.49 1.09 2gakA1 ILE 94 HG13 -0.14 0.46 0.13 -0.04 1.21 1.62 2gakA1 ILE 94 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 2gakA1 ILE 94 HD13 -0.31 -0.03 -0.06 -0.04 0.88 0.44 2gakA1 ASN 95 H -0.10 0.35 -0.33 -0.55 8.53 7.90 2gakA1 ASN 95 HA -0.08 0.09 0.53 -0.75 4.76 4.55 2gakA1 ASN 95 HB2 -0.09 0.08 0.18 -0.04 2.88 3.00 2gakA1 ASN 95 HB3 -0.08 -0.01 -0.04 -0.04 2.79 2.61 2gakA1 ASN 95 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 2gakA1 ASN 95 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.65 2gakA1 MET 96 H -0.23 0.64 0.07 -0.55 8.47 8.41 2gakA1 MET 96 HA -0.13 -0.00 0.37 -0.75 4.52 4.01 2gakA1 MET 96 HB2 -0.38 -0.01 0.09 -0.04 2.15 1.81 2gakA1 MET 96 HB3 -0.10 0.00 -0.01 -0.04 2.03 1.88 2gakA1 MET 96 HG2 -0.26 -0.03 0.03 -0.04 2.63 2.33 2gakA1 MET 96 HG3 -0.44 0.21 0.09 -0.04 2.56 2.38 2gakA1 MET 96 HE3 -2.05 -0.01 -0.28 -0.04 2.10 -0.28 2gakA1 THR 97 H -0.28 0.53 -0.50 -0.55 8.28 7.49 2gakA1 THR 97 HA -0.41 0.05 0.33 -0.75 4.39 3.61 2gakA1 THR 97 HB -0.44 0.13 -0.14 -0.04 4.32 3.83 2gakA1 THR 97 HG23 -0.98 -0.01 -0.16 -0.04 1.22 0.03 2gakA1 ARG 98 H -0.14 0.63 -0.56 -0.55 8.46 7.84 2gakA1 ARG 98 HA -0.10 0.04 0.44 -0.75 4.34 3.97 2gakA1 ARG 98 HB2 -0.09 0.18 0.24 -0.04 1.90 2.20 2gakA1 ARG 98 HB3 -0.07 -0.08 0.04 -0.04 1.80 1.65 2gakA1 ARG 98 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 2gakA1 ARG 98 HG3 -0.06 -0.04 0.04 -0.04 1.67 1.57 2gakA1 ARG 98 HD2 -0.05 -0.07 0.03 -0.04 3.22 3.09 2gakA1 ARG 98 HD3 -0.08 0.05 0.06 -0.04 3.22 3.21 2gakA1 ASP 99 H -0.08 0.31 -0.23 -0.55 8.40 7.86 2gakA1 ASP 99 HA -0.05 0.14 0.78 -0.75 4.63 4.74 2gakA1 ASP 99 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 2gakA1 ASP 99 HB3 -0.03 0.06 0.21 -0.04 2.70 2.91 2gakA1 CYS 100 H -0.09 0.34 -0.07 -0.55 8.50 8.14 2gakA1 CYS 100 HA -0.07 0.09 0.35 -0.75 4.58 4.20 2gakA1 CYS 100 HB2 -0.12 -0.06 0.15 -0.04 2.97 2.90 2gakA1 CYS 100 HB3 -0.21 0.08 0.03 -0.04 2.97 2.83 2gakA1 ALA 101 H -0.05 0.12 -0.08 -0.55 8.40 7.84 2gakA1 ALA 101 HA -0.04 0.11 0.39 -0.75 4.34 4.04 2gakA1 ALA 101 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 2gakA1 SER 102 H -0.01 0.10 -0.42 -0.55 8.46 7.58 2gakA1 SER 102 HA 0.00 0.05 0.49 -0.75 4.49 4.27 2gakA1 SER 102 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 2gakA1 SER 102 HB3 -0.00 0.21 0.17 -0.04 3.93 4.27 2gakA1 PHE 103 H 0.09 0.56 0.03 -0.55 8.34 8.46 2gakA1 PHE 103 HA -0.08 -0.03 0.38 -0.75 4.62 4.13 2gakA1 PHE 103 HB2 -0.14 0.18 -0.02 -0.04 3.15 3.12 2gakA1 PHE 103 HB3 -0.18 0.08 0.17 -0.04 3.06 3.08 2gakA1 PHE 103 HD2 -0.24 0.02 -0.14 -0.04 7.28 6.88 2gakA1 PHE 103 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.08 2gakA1 PHE 103 HZ 0.23 -0.06 -0.09 -0.04 7.32 7.37 2gakA1 ILE 104 H 0.00 0.78 -0.01 -0.55 8.25 8.48 2gakA1 ILE 104 HA -0.10 -0.01 0.33 -0.75 4.18 3.64 2gakA1 ILE 104 HB -0.03 0.04 0.12 -0.04 1.89 1.97 2gakA1 ILE 104 HG12 -0.18 -0.03 -0.04 -0.04 1.49 1.21 2gakA1 ILE 104 HG13 -0.21 0.03 0.05 -0.04 1.21 1.04 2gakA1 ILE 104 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 2gakA1 ILE 104 HD13 -0.29 0.03 -0.03 -0.04 0.88 0.56 2gakA1 ARG 105 H -0.01 0.44 -0.20 -0.55 8.46 8.14 2gakA1 ARG 105 HA 0.06 0.06 0.45 -0.75 4.34 4.16 2gakA1 ARG 105 HB2 0.02 0.00 0.14 -0.04 1.90 2.03 2gakA1 ARG 105 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 2gakA1 ARG 105 HG2 0.03 0.03 -0.18 -0.04 1.67 1.51 2gakA1 ARG 105 HG3 0.06 -0.00 0.06 -0.04 1.67 1.74 2gakA1 ARG 105 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2gakA1 ARG 105 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2gakA1 THR 106 H -0.02 0.67 -0.05 -0.55 8.28 8.33 2gakA1 THR 106 HA 0.02 0.01 0.43 -0.75 4.39 4.09 2gakA1 THR 106 HB -0.05 0.04 0.17 -0.04 4.32 4.44 2gakA1 THR 106 HG23 0.05 -0.04 -0.09 -0.04 1.22 1.10 2gakA1 ARG 107 H -0.17 0.70 -0.05 -0.55 8.46 8.39 2gakA1 ARG 107 HA 0.01 0.02 0.51 -0.75 4.34 4.13 2gakA1 ARG 107 HB2 -0.29 0.12 0.00 -0.04 1.90 1.69 2gakA1 ARG 107 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.71 2gakA1 ARG 107 HG2 -0.26 -0.04 -0.05 -0.04 1.67 1.27 2gakA1 ARG 107 HG3 -1.18 -0.05 -0.05 -0.04 1.67 0.34 2gakA1 ARG 107 HD2 0.20 -0.12 -0.07 -0.04 3.22 3.19 2gakA1 ARG 107 HD3 0.23 -0.02 -0.06 -0.04 3.22 3.33 2gakA1 LYS 108 H 0.01 0.23 -0.57 -0.55 8.42 7.53 2gakA1 LYS 108 HA 0.02 0.08 0.31 -0.75 4.32 3.98 2gakA1 LYS 108 HB2 -0.05 0.12 0.01 -0.04 1.87 1.91 2gakA1 LYS 108 HB3 -0.06 -0.08 0.15 -0.04 1.79 1.77 2gakA1 LYS 108 HG2 0.00 0.18 0.07 -0.04 1.46 1.67 2gakA1 LYS 108 HG3 0.00 0.06 -0.35 -0.04 1.46 1.13 2gakA1 LYS 108 HD2 -0.02 -0.11 -0.16 -0.04 1.69 1.36 2gakA1 LYS 108 HD3 -0.03 0.03 -0.22 -0.04 1.68 1.41 2gakA1 LYS 108 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2gakA1 LYS 108 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2gakA1 TYR 109 H 0.21 0.31 0.02 -0.55 8.29 8.28 2gakA1 TYR 109 HA -0.04 0.13 0.53 -0.75 4.56 4.44 2gakA1 TYR 109 HB2 0.05 -0.05 0.04 -0.04 3.06 3.06 2gakA1 TYR 109 HB3 -0.01 0.03 -0.20 -0.04 2.98 2.76 2gakA1 TYR 109 HD2 -0.49 0.02 -0.16 -0.04 7.15 6.49 2gakA1 TYR 109 HE2 -0.36 -0.05 -0.21 -0.04 6.85 6.20 2gakA1 ILE 110 H 0.11 0.26 0.13 -0.55 8.25 8.19 2gakA1 ILE 110 HA 0.09 0.05 0.64 -0.75 4.18 4.20 2gakA1 ILE 110 HB 0.06 0.15 0.21 -0.04 1.89 2.27 2gakA1 ILE 110 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.38 2gakA1 ILE 110 HG13 -0.03 0.10 0.03 -0.04 1.21 1.27 2gakA1 ILE 110 HG23 0.04 -0.07 -0.05 -0.04 0.93 0.81 2gakA1 ILE 110 HD13 -0.04 0.01 0.04 -0.04 0.88 0.85 2gakA1 VAL 111 H 0.15 0.18 0.10 -0.55 8.24 8.12 2gakA1 VAL 111 HA 0.34 0.22 0.87 -0.75 4.13 4.81 2gakA1 VAL 111 HB 0.18 -0.03 0.16 -0.04 2.12 2.40 2gakA1 VAL 111 HG13 0.27 0.03 -0.24 -0.04 0.97 0.99 2gakA1 VAL 111 HG23 0.12 0.01 -0.04 -0.04 0.95 1.01 2gakA1 GLU 112 H 0.09 0.22 -0.14 -0.55 8.60 8.22 2gakA1 GLU 112 HA 0.06 0.17 0.75 -0.75 4.29 4.52 2gakA1 GLU 112 HB2 0.06 -0.03 0.02 -0.04 2.09 2.09 2gakA1 GLU 112 HB3 0.05 0.08 0.02 -0.04 1.99 2.09 2gakA1 GLU 112 HG2 0.06 0.05 -0.00 -0.04 2.34 2.41 2gakA1 GLU 112 HG3 0.09 -0.09 -0.60 -0.04 2.34 1.69 2gakA1 PRO 113 HA -0.00 -0.00 0.43 -0.51 4.44 4.36 2gakA1 PRO 113 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 2gakA1 PRO 113 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2gakA1 PRO 113 HG2 0.02 0.07 0.04 -0.04 2.03 2.11 2gakA1 PRO 113 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 2gakA1 PRO 113 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 2gakA1 PRO 113 HD3 0.03 0.18 0.17 -0.04 3.65 4.00 2gakA1 LEU 114 H -0.00 0.04 0.20 -0.55 8.37 8.07 2gakA1 LEU 114 HA 0.00 0.23 0.72 -0.75 4.35 4.54 2gakA1 LEU 114 HB2 -0.01 -0.12 0.13 -0.04 1.64 1.59 2gakA1 LEU 114 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 2gakA1 LEU 114 HG -0.01 -0.03 0.07 -0.04 1.64 1.62 2gakA1 LEU 114 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.89 2gakA1 LEU 114 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2gakA1 THR 115 H 0.01 0.10 0.10 -0.55 8.28 7.93 2gakA1 THR 115 HA 0.00 0.28 0.74 -0.75 4.39 4.66 2gakA1 THR 115 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 2gakA1 THR 115 HG23 -0.01 0.05 -0.18 -0.04 1.22 1.04 2gakA1 LYS 116 H 0.01 0.24 0.14 -0.55 8.42 8.26 2gakA1 LYS 116 HA 0.02 0.13 0.44 -0.75 4.32 4.16 2gakA1 LYS 116 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 2gakA1 LYS 116 HB3 0.02 0.06 0.04 -0.04 1.79 1.88 2gakA1 LYS 116 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2gakA1 LYS 116 HG3 0.01 -0.03 0.08 -0.04 1.46 1.49 2gakA1 LYS 116 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2gakA1 LYS 116 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2gakA1 LYS 116 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2gakA1 LYS 116 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2gakA1 GLU 117 H 0.01 0.06 -0.12 -0.55 8.60 8.00 2gakA1 GLU 117 HA 0.03 0.13 0.32 -0.75 4.29 4.02 2gakA1 GLU 117 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2gakA1 GLU 117 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 2gakA1 GLU 117 HG2 -0.03 0.06 -0.14 -0.04 2.34 2.19 2gakA1 GLU 117 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2gakA1 GLU 118 H 0.02 0.00 -0.32 -0.55 8.60 7.76 2gakA1 GLU 118 HA 0.08 0.17 0.37 -0.75 4.29 4.16 2gakA1 GLU 118 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 2gakA1 GLU 118 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2gakA1 GLU 118 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 2gakA1 GLU 118 HG3 0.00 -0.08 -0.01 -0.04 2.34 2.21 2gakA1 VAL 119 H 0.04 0.28 -0.23 -0.55 8.24 7.77 2gakA1 VAL 119 HA 0.03 0.00 0.36 -0.75 4.13 3.77 2gakA1 VAL 119 HB 0.04 0.08 0.16 -0.04 2.12 2.35 2gakA1 VAL 119 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 2gakA1 VAL 119 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2gakA1 GLY 120 H 0.08 0.42 -0.33 -0.55 8.43 8.05 2gakA1 GLY 120 HA2 0.07 0.04 0.48 -0.51 4.01 4.09 2gakA1 GLY 120 HA3 0.09 -0.05 0.31 -0.51 4.01 3.85 2gakA1 PHE 121 H 0.17 0.36 -0.75 -0.55 8.34 7.57 2gakA1 PHE 121 HA 0.07 0.17 0.81 -0.75 4.62 4.92 2gakA1 PHE 121 HB2 0.03 0.02 -0.15 -0.04 3.15 3.01 2gakA1 PHE 121 HB3 0.03 -0.09 0.18 -0.04 3.06 3.14 2gakA1 PHE 121 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 2gakA1 PHE 121 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.31 2gakA1 PHE 121 HZ 0.22 0.00 -0.19 -0.04 7.32 7.31 2gakA1 PRO 122 HA 0.07 0.02 0.43 -0.51 4.44 4.45 2gakA1 PRO 122 HB2 0.29 -0.17 -0.07 -0.04 2.28 2.29 2gakA1 PRO 122 HB3 0.14 0.34 0.06 -0.04 2.02 2.52 2gakA1 PRO 122 HG2 0.12 -0.02 -0.09 -0.04 2.03 2.00 2gakA1 PRO 122 HG3 0.08 0.15 0.02 -0.04 2.03 2.23 2gakA1 PRO 122 HD2 -0.06 0.15 0.12 -0.04 3.68 3.85 2gakA1 PRO 122 HD3 0.02 0.15 -0.38 -0.04 3.65 3.41 2gakA1 ILE 123 H 0.03 0.17 0.24 -0.55 8.25 8.14 2gakA1 ILE 123 HA 0.10 0.10 1.00 -0.75 4.18 4.62 2gakA1 ILE 123 HB -0.00 -0.03 0.09 -0.04 1.89 1.91 2gakA1 ILE 123 HG12 0.19 -0.02 -0.08 -0.04 1.49 1.54 2gakA1 ILE 123 HG13 0.20 0.13 -0.18 -0.04 1.21 1.32 2gakA1 ILE 123 HG23 -0.42 0.01 -0.12 -0.04 0.93 0.36 2gakA1 ILE 123 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.87 2gakA1 ALA 124 H -0.20 0.72 0.43 -0.55 8.40 8.80 2gakA1 ALA 124 HA -0.36 0.23 1.13 -0.75 4.34 4.59 2gakA1 ALA 124 HB3 -1.22 -0.01 -0.02 -0.04 1.41 0.11 2gakA1 TYR 125 H -0.26 0.65 0.39 -0.55 8.29 8.52 2gakA1 TYR 125 HA -0.20 0.27 1.13 -0.75 4.56 5.01 2gakA1 TYR 125 HB2 -0.20 0.01 0.15 -0.04 3.06 2.98 2gakA1 TYR 125 HB3 -0.09 -0.07 -0.06 -0.04 2.98 2.72 2gakA1 TYR 125 HD2 -0.47 0.06 -0.11 -0.04 7.15 6.59 2gakA1 TYR 125 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 2gakA1 SER 126 H -0.05 0.49 0.27 -0.55 8.46 8.62 2gakA1 SER 126 HA -0.05 0.22 0.93 -0.75 4.49 4.84 2gakA1 SER 126 HB2 -0.04 0.04 -0.07 -0.04 3.95 3.83 2gakA1 SER 126 HB3 -0.07 -0.06 0.17 -0.04 3.93 3.92 2gakA1 ILE 127 H -0.01 0.90 0.35 -0.55 8.25 8.94 2gakA1 ILE 127 HA -0.00 0.22 1.01 -0.75 4.18 4.66 2gakA1 ILE 127 HB 0.01 -0.07 0.06 -0.04 1.89 1.86 2gakA1 ILE 127 HG12 -0.02 0.03 -0.32 -0.04 1.49 1.14 2gakA1 ILE 127 HG13 0.03 0.05 -0.28 -0.04 1.21 0.97 2gakA1 ILE 127 HG23 0.00 -0.02 -0.33 -0.04 0.93 0.55 2gakA1 ILE 127 HD13 -0.00 0.02 -0.19 -0.04 0.88 0.66 2gakA1 VAL 128 H 0.05 0.77 0.35 -0.55 8.24 8.86 2gakA1 VAL 128 HA 0.16 0.19 0.93 -0.75 4.13 4.66 2gakA1 VAL 128 HB 0.08 0.01 0.26 -0.04 2.12 2.43 2gakA1 VAL 128 HG13 0.07 -0.03 -0.06 -0.04 0.97 0.91 2gakA1 VAL 128 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 2gakA1 VAL 129 H 0.22 0.83 0.42 -0.55 8.24 9.16 2gakA1 VAL 129 HA 0.21 0.04 0.93 -0.75 4.13 4.56 2gakA1 VAL 129 HB 0.23 -0.10 0.12 -0.04 2.12 2.34 2gakA1 VAL 129 HG13 0.11 0.01 -0.39 -0.04 0.97 0.65 2gakA1 VAL 129 HG23 0.28 0.03 -0.22 -0.04 0.95 1.00 2gakA1 HIS 130 H -0.03 -0.03 0.27 -0.55 8.41 8.08 2gakA1 HIS 130 HA 0.02 0.11 0.70 -0.75 4.63 4.71 2gakA1 HIS 130 HB2 -0.09 0.01 0.14 -0.04 3.26 3.28 2gakA1 HIS 130 HB3 0.01 0.05 -0.12 -0.04 3.20 3.10 2gakA1 HIS 130 HD2 -0.36 0.01 -0.12 -0.04 6.97 6.45 2gakA1 HIS 130 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 2gakA1 HIS 131 H -0.42 0.10 0.26 -0.55 8.41 7.79 2gakA1 HIS 131 HA -1.75 0.06 0.41 -0.75 4.63 2.60 2gakA1 HIS 131 HB2 -0.38 -0.09 0.24 -0.04 3.26 2.99 2gakA1 HIS 131 HB3 -0.49 0.21 -0.13 -0.04 3.20 2.74 2gakA1 HIS 131 HD2 -0.12 0.03 0.01 -0.04 6.97 6.84 2gakA1 HIS 131 HE1 -0.17 0.02 -0.05 -0.04 7.75 7.51 2gakA1 LYS 132 H -0.26 0.15 0.16 -0.55 8.42 7.92 2gakA1 LYS 132 HA -0.11 0.04 0.43 -0.75 4.32 3.92 2gakA1 LYS 132 HB2 -0.49 0.20 -0.04 -0.04 1.87 1.50 2gakA1 LYS 132 HB3 -0.18 -0.08 0.21 -0.04 1.79 1.69 2gakA1 LYS 132 HG2 -0.25 0.04 0.08 -0.04 1.46 1.29 2gakA1 LYS 132 HG3 -1.00 -0.03 -0.05 -0.04 1.46 0.33 2gakA1 LYS 132 HD2 -0.44 0.04 -0.03 -0.04 1.69 1.23 2gakA1 LYS 132 HD3 -0.18 -0.05 0.04 -0.04 1.68 1.45 2gakA1 LYS 132 HE2 -0.09 0.02 0.01 -0.04 2.99 2.89 2gakA1 LYS 132 HE3 -0.10 0.02 -0.01 -0.04 2.99 2.86 2gakA1 ILE 133 H 0.17 0.11 0.04 -0.55 8.25 8.03 2gakA1 ILE 133 HA 0.11 0.16 0.28 -0.75 4.18 3.97 2gakA1 ILE 133 HB 0.07 -0.02 0.03 -0.04 1.89 1.93 2gakA1 ILE 133 HG12 -0.52 0.01 -0.10 -0.04 1.49 0.84 2gakA1 ILE 133 HG13 -0.90 0.04 -0.20 -0.04 1.21 0.10 2gakA1 ILE 133 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 2gakA1 ILE 133 HD13 -0.45 0.04 -0.12 -0.04 0.88 0.30 2gakA1 GLU 134 H 0.05 0.07 -0.19 -0.55 8.60 7.99 2gakA1 GLU 134 HA 0.15 0.16 0.41 -0.75 4.29 4.27 2gakA1 GLU 134 HB2 0.27 0.01 0.07 -0.04 2.09 2.40 2gakA1 GLU 134 HB3 0.10 -0.01 0.02 -0.04 1.99 2.05 2gakA1 GLU 134 HG2 0.19 0.03 -0.04 -0.04 2.34 2.49 2gakA1 GLU 134 HG3 0.58 0.04 0.04 -0.04 2.34 2.95 2gakA1 MET 135 H 0.02 0.09 -0.19 -0.55 8.47 7.83 2gakA1 MET 135 HA 0.06 0.09 0.50 -0.75 4.52 4.41 2gakA1 MET 135 HB2 -0.02 0.05 0.18 -0.04 2.15 2.31 2gakA1 MET 135 HB3 0.04 0.25 0.07 -0.04 2.03 2.34 2gakA1 MET 135 HG2 0.02 0.07 0.04 -0.04 2.63 2.71 2gakA1 MET 135 HG3 -0.01 -0.09 0.04 -0.04 2.56 2.46 2gakA1 MET 135 HE3 -0.05 -0.07 0.09 -0.04 2.10 2.03 2gakA1 LEU 136 H 0.02 0.22 -0.25 -0.55 8.37 7.81 2gakA1 LEU 136 HA 0.03 0.10 0.45 -0.75 4.35 4.18 2gakA1 LEU 136 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 2gakA1 LEU 136 HB3 -0.03 0.07 0.08 -0.04 1.64 1.72 2gakA1 LEU 136 HG -0.04 0.06 -0.27 -0.04 1.64 1.35 2gakA1 LEU 136 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2gakA1 LEU 136 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 2gakA1 ASP 137 H -0.01 0.31 -0.30 -0.55 8.40 7.85 2gakA1 ASP 137 HA 0.15 0.05 0.37 -0.75 4.63 4.45 2gakA1 ASP 137 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 2gakA1 ASP 137 HB3 0.24 0.11 0.19 -0.04 2.70 3.19 2gakA1 ARG 138 H 0.12 0.48 -0.05 -0.55 8.46 8.45 2gakA1 ARG 138 HA 0.06 0.09 0.38 -0.75 4.34 4.12 2gakA1 ARG 138 HB2 0.15 0.00 0.15 -0.04 1.90 2.16 2gakA1 ARG 138 HB3 0.24 0.01 -0.04 -0.04 1.80 1.97 2gakA1 ARG 138 HG2 0.12 0.09 0.06 -0.04 1.67 1.89 2gakA1 ARG 138 HG3 0.03 -0.11 -0.02 -0.04 1.67 1.53 2gakA1 ARG 138 HD2 0.06 0.04 -0.00 -0.04 3.22 3.27 2gakA1 ARG 138 HD3 0.08 0.05 -0.02 -0.04 3.22 3.29 2gakA1 LEU 139 H 0.08 0.50 -0.24 -0.55 8.37 8.16 2gakA1 LEU 139 HA -0.26 0.05 0.43 -0.75 4.35 3.81 2gakA1 LEU 139 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 2gakA1 LEU 139 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.75 2gakA1 LEU 139 HG -0.11 -0.01 -0.35 -0.04 1.64 1.13 2gakA1 LEU 139 HD13 -0.14 0.03 -0.13 -0.04 0.93 0.65 2gakA1 LEU 139 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2gakA1 LEU 140 H -0.04 0.61 -0.12 -0.55 8.37 8.28 2gakA1 LEU 140 HA -0.18 -0.01 0.25 -0.75 4.35 3.66 2gakA1 LEU 140 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.56 2gakA1 LEU 140 HB3 0.05 0.05 0.08 -0.04 1.64 1.78 2gakA1 LEU 140 HG -0.17 0.03 -0.29 -0.04 1.64 1.17 2gakA1 LEU 140 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 2gakA1 LEU 140 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.54 2gakA1 ARG 141 H -0.14 0.60 -0.19 -0.55 8.46 8.18 2gakA1 ARG 141 HA -0.81 -0.02 0.35 -0.75 4.34 3.10 2gakA1 ARG 141 HB2 -0.95 -0.04 0.04 -0.04 1.90 0.91 2gakA1 ARG 141 HB3 -0.31 0.03 0.09 -0.04 1.80 1.56 2gakA1 ARG 141 HG2 -0.39 0.01 -0.24 -0.04 1.67 1.00 2gakA1 ARG 141 HG3 -1.06 -0.09 -0.08 -0.04 1.67 0.40 2gakA1 ARG 141 HD2 -0.25 0.24 -0.09 -0.04 3.22 3.08 2gakA1 ARG 141 HD3 -0.36 -0.06 -0.10 -0.04 3.22 2.66 2gakA1 ALA 142 H -0.22 0.45 -0.28 -0.55 8.40 7.80 2gakA1 ALA 142 HA -0.18 0.03 0.45 -0.75 4.34 3.88 2gakA1 ALA 142 HB3 -0.42 -0.01 0.13 -0.04 1.41 1.07 2gakA1 ILE 143 H -0.22 0.37 -0.28 -0.55 8.25 7.56 2gakA1 ILE 143 HA -0.11 0.16 0.96 -0.75 4.18 4.43 2gakA1 ILE 143 HB -0.26 -0.08 0.05 -0.04 1.89 1.55 2gakA1 ILE 143 HG12 -0.24 0.25 0.01 -0.04 1.49 1.47 2gakA1 ILE 143 HG13 -0.25 0.07 -0.27 -0.04 1.21 0.72 2gakA1 ILE 143 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.70 2gakA1 ILE 143 HD13 -0.56 -0.06 -0.16 -0.04 0.88 0.06 2gakA1 TYR 144 H -0.13 0.33 -0.11 -0.55 8.29 7.84 2gakA1 TYR 144 HA -0.38 -0.02 0.41 -0.75 4.56 3.81 2gakA1 TYR 144 HB2 -0.42 0.06 -0.04 -0.04 3.06 2.61 2gakA1 TYR 144 HB3 -0.22 0.01 0.09 -0.04 2.98 2.82 2gakA1 TYR 144 HD2 -0.52 0.02 -0.20 -0.04 7.15 6.40 2gakA1 TYR 144 HE2 -0.05 -0.01 -0.18 -0.04 6.85 6.57 2gakA1 MET 145 H -0.69 0.31 0.19 -0.55 8.47 7.73 2gakA1 MET 145 HA -0.24 0.22 0.56 -0.75 4.52 4.30 2gakA1 MET 145 HB2 -0.07 0.01 0.03 -0.04 2.15 2.07 2gakA1 MET 145 HB3 -0.10 -0.15 -0.01 -0.04 2.03 1.73 2gakA1 MET 145 HG2 -0.05 0.19 -0.38 -0.04 2.63 2.35 2gakA1 MET 145 HG3 -0.02 -0.13 -0.04 -0.04 2.56 2.32 2gakA1 MET 145 HE3 -0.03 0.02 0.05 -0.04 2.10 2.10 2gakA1 PRO 146 HA -0.09 0.09 0.42 -0.51 4.44 4.36 2gakA1 PRO 146 HB2 0.04 0.04 -0.05 -0.04 2.28 2.26 2gakA1 PRO 146 HB3 0.14 0.08 -0.01 -0.04 2.02 2.18 2gakA1 PRO 146 HG2 -0.02 -0.04 -0.07 -0.04 2.03 1.86 2gakA1 PRO 146 HG3 0.04 0.02 -0.45 -0.04 2.03 1.60 2gakA1 PRO 146 HD2 -0.07 0.05 -0.06 -0.04 3.68 3.56 2gakA1 PRO 146 HD3 0.03 0.30 -0.13 -0.04 3.65 3.80 2gakA1 GLN 147 H -0.11 0.01 -0.26 -0.55 8.47 7.57 2gakA1 GLN 147 HA -0.14 0.14 0.56 -0.75 4.36 4.16 2gakA1 GLN 147 HB2 -0.03 0.09 0.11 -0.04 2.15 2.29 2gakA1 GLN 147 HB3 -0.03 -0.09 0.05 -0.04 2.02 1.91 2gakA1 GLN 147 HG2 -0.05 0.03 -0.29 -0.04 2.40 2.05 2gakA1 GLN 147 HG3 0.01 0.22 -0.17 -0.04 2.39 2.41 2gakA1 GLN 147 HE21 -0.01 -0.12 -0.07 -0.04 6.97 6.74 2gakA1 GLN 147 HE22 0.02 0.17 -0.19 -0.04 7.69 7.65 2gakA1 ASN 148 H -0.21 0.14 -0.31 -0.55 8.53 7.61 2gakA1 ASN 148 HA -0.28 0.04 0.70 -0.75 4.76 4.47 2gakA1 ASN 148 HB2 -0.06 0.05 0.10 -0.04 2.88 2.93 2gakA1 ASN 148 HB3 -0.40 0.09 0.24 -0.04 2.79 2.68 2gakA1 ASN 148 HD21 0.10 -0.05 0.02 -0.04 7.03 7.06 2gakA1 ASN 148 HD22 0.20 0.16 0.05 -0.04 7.74 8.11 2gakA1 PHE 149 H -0.37 0.51 0.45 -0.55 8.34 8.38 2gakA1 PHE 149 HA 0.03 0.31 0.91 -0.75 4.62 5.11 2gakA1 PHE 149 HB2 -0.38 -0.13 0.12 -0.04 3.15 2.71 2gakA1 PHE 149 HB3 -0.05 -0.01 0.04 -0.04 3.06 3.01 2gakA1 PHE 149 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.15 2gakA1 PHE 149 HE2 0.13 -0.05 -0.08 -0.04 7.38 7.34 2gakA1 PHE 149 HZ 0.10 -0.07 -0.04 -0.04 7.32 7.27 2gakA1 TYR 150 H 0.28 0.80 0.34 -0.55 8.29 9.15 2gakA1 TYR 150 HA -0.01 0.12 1.09 -0.75 4.56 5.00 2gakA1 TYR 150 HB2 -0.00 -0.02 0.15 -0.04 3.06 3.15 2gakA1 TYR 150 HB3 -0.06 -0.07 -0.06 -0.04 2.98 2.74 2gakA1 TYR 150 HD2 -0.06 0.06 -0.21 -0.04 7.15 6.91 2gakA1 TYR 150 HE2 -0.43 0.12 -0.19 -0.04 6.85 6.31 2gakA1 CYS 151 H -0.16 0.80 0.36 -0.55 8.50 8.95 2gakA1 CYS 151 HA -1.15 0.27 0.93 -0.75 4.58 3.88 2gakA1 CYS 151 HB2 -0.39 0.05 0.01 -0.04 2.97 2.59 2gakA1 CYS 151 HB3 -0.17 0.01 0.27 -0.04 2.97 3.04 2gakA1 ILE 152 H -0.26 0.91 0.42 -0.55 8.25 8.77 2gakA1 ILE 152 HA -0.01 0.20 1.10 -0.75 4.18 4.72 2gakA1 ILE 152 HB -0.05 -0.02 0.03 -0.04 1.89 1.81 2gakA1 ILE 152 HG12 -0.03 -0.00 -0.20 -0.04 1.49 1.22 2gakA1 ILE 152 HG13 -0.08 0.08 -0.26 -0.04 1.21 0.92 2gakA1 ILE 152 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 2gakA1 ILE 152 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.62 2gakA1 HIS 153 H 0.13 0.84 0.31 -0.55 8.41 9.14 2gakA1 HIS 153 HA 0.04 0.10 0.90 -0.75 4.63 4.91 2gakA1 HIS 153 HB2 0.03 0.07 0.02 -0.04 3.26 3.33 2gakA1 HIS 153 HB3 0.04 -0.07 0.16 -0.04 3.20 3.29 2gakA1 HIS 153 HD2 0.04 0.18 0.15 -0.04 6.97 7.30 2gakA1 HIS 153 HE1 0.03 0.01 -0.03 -0.04 7.75 7.73 2gakA1 VAL 154 H -0.15 0.24 0.12 -0.55 8.24 7.90 2gakA1 VAL 154 HA 0.17 0.17 0.80 -0.75 4.13 4.52 2gakA1 VAL 154 HB -0.01 0.04 0.06 -0.04 2.12 2.16 2gakA1 VAL 154 HG13 0.25 0.02 -0.14 -0.04 0.97 1.06 2gakA1 VAL 154 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 2gakA1 ASP 155 H 0.19 0.45 0.38 -0.55 8.40 8.87 2gakA1 ASP 155 HA 0.15 0.15 0.53 -0.75 4.63 4.70 2gakA1 ASP 155 HB2 0.14 0.08 0.16 -0.04 2.71 3.05 2gakA1 ASP 155 HB3 0.11 -0.05 0.17 -0.04 2.70 2.89 2gakA1 ARG 156 H 0.06 0.59 0.26 -0.55 8.46 8.82 2gakA1 ARG 156 HA 0.02 0.13 0.34 -0.75 4.34 4.08 2gakA1 ARG 156 HB2 0.04 0.06 -0.32 -0.04 1.90 1.64 2gakA1 ARG 156 HB3 0.04 -0.05 -0.12 -0.04 1.80 1.63 2gakA1 ARG 156 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 2gakA1 ARG 156 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 2gakA1 ARG 156 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2gakA1 ARG 156 HD3 0.03 0.33 -0.05 -0.04 3.22 3.49 2gakA1 LYS 157 H 0.04 -0.04 -0.39 -0.55 8.42 7.48 2gakA1 LYS 157 HA 0.03 0.21 0.64 -0.75 4.32 4.45 2gakA1 LYS 157 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 2gakA1 LYS 157 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 2gakA1 LYS 157 HG2 0.02 0.07 -0.06 -0.04 1.46 1.45 2gakA1 LYS 157 HG3 0.02 -0.11 -0.04 -0.04 1.46 1.29 2gakA1 LYS 157 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2gakA1 LYS 157 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2gakA1 LYS 157 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2gakA1 LYS 157 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2gakA1 ALA 158 H 0.07 0.52 -0.37 -0.55 8.40 8.07 2gakA1 ALA 158 HA 0.04 0.04 0.57 -0.75 4.34 4.23 2gakA1 ALA 158 HB3 0.18 -0.03 0.10 -0.04 1.41 1.61 2gakA1 GLU 159 H 0.05 0.09 0.23 -0.55 8.60 8.42 2gakA1 GLU 159 HA 0.06 0.15 0.43 -0.75 4.29 4.17 2gakA1 GLU 159 HB2 0.13 -0.19 0.18 -0.04 2.09 2.17 2gakA1 GLU 159 HB3 0.08 -0.02 0.15 -0.04 1.99 2.16 2gakA1 GLU 159 HG2 0.03 0.04 0.22 -0.04 2.34 2.58 2gakA1 GLU 159 HG3 0.06 -0.01 0.13 -0.04 2.34 2.48 2gakA1 GLU 160 H 0.05 0.20 0.21 -0.55 8.60 8.52 2gakA1 GLU 160 HA 0.04 0.18 0.39 -0.75 4.29 4.14 2gakA1 GLU 160 HB2 0.04 -0.04 0.17 -0.04 2.09 2.22 2gakA1 GLU 160 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 2gakA1 GLU 160 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2gakA1 GLU 160 HG3 0.03 0.08 0.08 -0.04 2.34 2.49 2gakA1 SER 161 H 0.05 0.05 -0.28 -0.55 8.46 7.73 2gakA1 SER 161 HA -0.11 0.17 0.45 -0.75 4.49 4.24 2gakA1 SER 161 HB2 -0.36 -0.02 -0.03 -0.04 3.95 3.50 2gakA1 SER 161 HB3 -0.02 0.08 0.04 -0.04 3.93 3.99 2gakA1 PHE 162 H 0.17 0.18 -0.25 -0.55 8.34 7.89 2gakA1 PHE 162 HA -0.05 -0.03 0.41 -0.75 4.62 4.20 2gakA1 PHE 162 HB2 0.01 -0.10 0.12 -0.04 3.15 3.14 2gakA1 PHE 162 HB3 0.01 0.22 0.07 -0.04 3.06 3.31 2gakA1 PHE 162 HD2 -0.01 -0.00 -0.15 -0.04 7.28 7.08 2gakA1 PHE 162 HE2 -0.03 0.00 -0.48 -0.04 7.38 6.83 2gakA1 PHE 162 HZ -0.03 0.09 -0.23 -0.04 7.32 7.11 2gakA1 LEU 163 H 0.11 0.48 -0.21 -0.55 8.37 8.21 2gakA1 LEU 163 HA -0.14 0.01 0.28 -0.75 4.35 3.75 2gakA1 LEU 163 HB2 0.06 0.04 -0.03 -0.04 1.64 1.68 2gakA1 LEU 163 HB3 0.01 0.11 0.04 -0.04 1.64 1.76 2gakA1 LEU 163 HG -0.04 0.01 -0.28 -0.04 1.64 1.29 2gakA1 LEU 163 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2gakA1 LEU 163 HD23 0.00 0.02 -0.06 -0.04 0.89 0.82 2gakA1 ALA 164 H -0.07 0.37 -0.30 -0.55 8.40 7.86 2gakA1 ALA 164 HA -0.09 0.07 0.37 -0.75 4.34 3.93 2gakA1 ALA 164 HB3 -0.10 0.03 0.08 -0.04 1.41 1.37 2gakA1 ALA 165 H -0.19 0.47 -0.24 -0.55 8.40 7.90 2gakA1 ALA 165 HA -0.16 0.04 0.32 -0.75 4.34 3.78 2gakA1 ALA 165 HB3 -0.22 0.02 0.13 -0.04 1.41 1.30 2gakA1 VAL 166 H -0.41 0.55 -0.13 -0.55 8.24 7.70 2gakA1 VAL 166 HA -0.28 -0.00 0.31 -0.75 4.13 3.40 2gakA1 VAL 166 HB -0.28 0.12 0.06 -0.04 2.12 1.98 2gakA1 VAL 166 HG13 -0.13 -0.00 -0.21 -0.04 0.97 0.58 2gakA1 VAL 166 HG23 -0.78 0.02 -0.10 -0.04 0.95 0.05 2gakA1 GLN 167 H -0.15 0.62 -0.18 -0.55 8.47 8.21 2gakA1 GLN 167 HA -0.06 -0.00 0.39 -0.75 4.36 3.94 2gakA1 GLN 167 HB2 -0.09 0.11 0.13 -0.04 2.15 2.26 2gakA1 GLN 167 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.93 2gakA1 GLN 167 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.30 2gakA1 GLN 167 HG3 -0.07 0.15 0.03 -0.04 2.39 2.45 2gakA1 GLN 167 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2gakA1 GLN 167 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2gakA1 GLY 168 H -0.15 0.38 -0.39 -0.55 8.43 7.72 2gakA1 GLY 168 HA2 -0.15 0.04 0.37 -0.51 4.01 3.76 2gakA1 GLY 168 HA3 -0.19 0.02 0.26 -0.51 4.01 3.59 2gakA1 ILE 169 H -0.21 0.50 -0.04 -0.55 8.25 7.95 2gakA1 ILE 169 HA -0.42 0.01 0.33 -0.75 4.18 3.35 2gakA1 ILE 169 HB -0.11 0.05 0.06 -0.04 1.89 1.85 2gakA1 ILE 169 HG12 -0.24 -0.01 -0.04 -0.04 1.49 1.15 2gakA1 ILE 169 HG13 -0.21 0.14 -0.01 -0.04 1.21 1.09 2gakA1 ILE 169 HG23 0.12 -0.00 -0.20 -0.04 0.93 0.80 2gakA1 ILE 169 HD13 -0.14 -0.04 -0.12 -0.04 0.88 0.54 2gakA1 ALA 170 H -0.07 0.52 -0.27 -0.55 8.40 8.03 2gakA1 ALA 170 HA 0.12 -0.00 0.27 -0.75 4.34 3.97 2gakA1 ALA 170 HB3 0.03 0.02 -0.09 -0.04 1.41 1.32 2gakA1 SER 171 H -0.08 0.48 -0.23 -0.55 8.46 8.09 2gakA1 SER 171 HA -0.02 0.03 0.39 -0.75 4.49 4.13 2gakA1 SER 171 HB2 -0.07 -0.11 0.11 -0.04 3.95 3.84 2gakA1 SER 171 HB3 -0.07 0.03 0.15 -0.04 3.93 4.01 2gakA1 CYS 172 H -0.21 0.37 -0.59 -0.55 8.50 7.52 2gakA1 CYS 172 HA -0.32 0.00 0.53 -0.75 4.58 4.04 2gakA1 CYS 172 HB2 -0.68 0.27 0.09 -0.04 2.97 2.60 2gakA1 CYS 172 HB3 -0.85 -0.12 0.10 -0.04 2.97 2.06 2gakA1 PHE 173 H -0.03 0.69 -0.34 -0.55 8.34 8.11 2gakA1 PHE 173 HA -0.00 0.07 0.82 -0.75 4.62 4.75 2gakA1 PHE 173 HB2 -0.03 0.02 0.07 -0.04 3.15 3.16 2gakA1 PHE 173 HB3 0.06 -0.07 -0.03 -0.04 3.06 2.98 2gakA1 PHE 173 HD2 -0.27 0.05 -0.09 -0.04 7.28 6.94 2gakA1 PHE 173 HE2 -0.43 -0.03 -0.14 -0.04 7.38 6.74 2gakA1 PHE 173 HZ -1.36 -0.05 -0.14 -0.04 7.32 5.73 2gakA1 ASP 174 H 0.16 0.13 0.11 -0.55 8.40 8.26 2gakA1 ASP 174 HA 0.13 0.13 0.43 -0.75 4.63 4.57 2gakA1 ASP 174 HB2 0.14 -0.01 0.12 -0.04 2.71 2.92 2gakA1 ASP 174 HB3 0.12 0.02 0.05 -0.04 2.70 2.85 2gakA1 ASN 175 H 0.30 0.03 -0.24 -0.55 8.53 8.08 2gakA1 ASN 175 HA 0.37 0.16 0.69 -0.75 4.76 5.23 2gakA1 ASN 175 HB2 0.07 0.12 0.30 -0.04 2.88 3.32 2gakA1 ASN 175 HB3 0.10 -0.00 0.09 -0.04 2.79 2.93 2gakA1 ASN 175 HD21 -0.12 -0.06 -0.09 -0.04 7.03 6.72 2gakA1 ASN 175 HD22 -0.05 0.52 -0.12 -0.04 7.74 8.06 2gakA1 VAL 176 H 0.33 0.53 -0.45 -0.55 8.24 8.11 2gakA1 VAL 176 HA 0.24 0.21 1.00 -0.75 4.13 4.83 2gakA1 VAL 176 HB 0.23 0.16 0.13 -0.04 2.12 2.59 2gakA1 VAL 176 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.74 2gakA1 VAL 176 HG23 0.02 -0.04 -0.21 -0.04 0.95 0.68 2gakA1 PHE 177 H -0.23 0.59 0.34 -0.55 8.34 8.49 2gakA1 PHE 177 HA 0.05 0.12 0.64 -0.75 4.62 4.68 2gakA1 PHE 177 HB2 0.05 -0.02 0.05 -0.04 3.15 3.19 2gakA1 PHE 177 HB3 0.08 0.18 -0.24 -0.04 3.06 3.05 2gakA1 PHE 177 HD2 0.10 0.14 -0.46 -0.04 7.28 7.02 2gakA1 PHE 177 HE2 0.08 -0.07 -0.17 -0.04 7.38 7.18 2gakA1 PHE 177 HZ 0.02 -0.04 -0.26 -0.04 7.32 7.00 2gakA1 VAL 178 H 0.19 0.19 0.14 -0.55 8.24 8.20 2gakA1 VAL 178 HA -0.01 0.20 0.86 -0.75 4.13 4.43 2gakA1 VAL 178 HB 0.06 0.02 0.10 -0.04 2.12 2.25 2gakA1 VAL 178 HG13 -0.01 0.03 0.00 -0.04 0.97 0.96 2gakA1 VAL 178 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 2gakA1 ALA 179 H 0.04 0.51 0.19 -0.55 8.40 8.59 2gakA1 ALA 179 HA 0.29 0.04 0.28 -0.75 4.34 4.20 2gakA1 ALA 179 HB3 0.13 -0.02 -0.04 -0.04 1.41 1.43 2gakA1 SER 180 H 0.18 0.13 0.12 -0.55 8.46 8.35 2gakA1 SER 180 HA 0.08 0.15 0.43 -0.75 4.49 4.39 2gakA1 SER 180 HB2 0.05 -0.00 0.11 -0.04 3.95 4.06 2gakA1 SER 180 HB3 0.06 0.05 0.11 -0.04 3.93 4.11 2gakA1 GLN 181 H 0.11 0.10 -0.39 -0.55 8.47 7.74 2gakA1 GLN 181 HA 0.06 0.16 0.75 -0.75 4.36 4.57 2gakA1 GLN 181 HB2 0.08 0.05 -0.19 -0.04 2.15 2.05 2gakA1 GLN 181 HB3 0.11 -0.05 0.02 -0.04 2.02 2.05 2gakA1 GLN 181 HG2 0.09 -0.04 -0.27 -0.04 2.40 2.14 2gakA1 GLN 181 HG3 0.06 0.04 0.01 -0.04 2.39 2.47 2gakA1 GLN 181 HE21 0.09 0.01 -0.08 -0.04 6.97 6.95 2gakA1 GLN 181 HE22 0.09 -0.05 -0.15 -0.04 7.69 7.54 2gakA1 LEU 182 H 0.03 0.22 0.06 -0.55 8.37 8.13 2gakA1 LEU 182 HA -0.14 0.11 0.97 -0.75 4.35 4.53 2gakA1 LEU 182 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 2gakA1 LEU 182 HB3 -0.17 0.14 0.04 -0.04 1.64 1.61 2gakA1 LEU 182 HG -0.05 0.04 -0.22 -0.04 1.64 1.38 2gakA1 LEU 182 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.83 2gakA1 LEU 182 HD23 -0.30 0.06 -0.02 -0.04 0.89 0.58 2gakA1 GLU 183 H 0.57 0.14 0.13 -0.55 8.60 8.90 2gakA1 GLU 183 HA 0.11 0.22 0.71 -0.75 4.29 4.58 2gakA1 GLU 183 HB2 0.15 -0.03 -0.06 -0.04 2.09 2.11 2gakA1 GLU 183 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.94 2gakA1 GLU 183 HG2 0.24 0.05 -0.19 -0.04 2.34 2.40 2gakA1 GLU 183 HG3 0.01 -0.02 -0.18 -0.04 2.34 2.11 2gakA1 SER 184 H 0.07 0.27 0.06 -0.55 8.46 8.32 2gakA1 SER 184 HA 0.06 -0.04 0.78 -0.75 4.49 4.54 2gakA1 SER 184 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 2gakA1 SER 184 HB3 0.04 0.02 0.19 -0.04 3.93 4.15 2gakA1 VAL 185 H 0.06 0.14 -0.07 -0.55 8.24 7.82 2gakA1 VAL 185 HA -0.00 0.01 0.42 -0.75 4.13 3.80 2gakA1 VAL 185 HB -0.01 -0.01 0.00 -0.04 2.12 2.07 2gakA1 VAL 185 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.54 2gakA1 VAL 185 HG23 -0.00 0.05 -0.18 -0.04 0.95 0.78 2gakA1 VAL 186 H -0.01 0.09 0.16 -0.55 8.24 7.93 2gakA1 VAL 186 HA 0.02 0.20 0.82 -0.75 4.13 4.42 2gakA1 VAL 186 HB 0.02 -0.11 0.10 -0.04 2.12 2.09 2gakA1 VAL 186 HG13 0.06 0.07 -0.09 -0.04 0.97 0.97 2gakA1 VAL 186 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 2gakA1 TYR 187 H 0.13 0.21 0.14 -0.55 8.29 8.21 2gakA1 TYR 187 HA -0.06 -0.02 0.38 -0.75 4.56 4.11 2gakA1 TYR 187 HB2 -0.02 0.03 0.15 -0.04 3.06 3.18 2gakA1 TYR 187 HB3 -0.00 0.04 0.16 -0.04 2.98 3.14 2gakA1 TYR 187 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 2gakA1 TYR 187 HE2 0.10 0.03 -0.01 -0.04 6.85 6.93 2gakA1 ALA 188 H -0.65 0.10 0.22 -0.55 8.40 7.53 2gakA1 ALA 188 HA -0.62 -0.03 0.43 -0.75 4.34 3.37 2gakA1 ALA 188 HB3 -1.02 0.06 0.08 -0.04 1.41 0.49 2gakA1 SER 189 H -0.18 0.47 -0.26 -0.55 8.46 7.95 2gakA1 SER 189 HA -0.09 0.39 0.94 -0.75 4.49 4.98 2gakA1 SER 189 HB2 0.04 0.06 0.18 -0.04 3.95 4.18 2gakA1 SER 189 HB3 -0.02 0.08 -0.02 -0.04 3.93 3.94 2gakA1 TRP 190 H 0.18 0.40 0.25 -0.55 7.97 8.25 2gakA1 TRP 190 HA -0.15 0.04 0.42 -0.75 4.62 4.18 2gakA1 TRP 190 HB2 -0.10 0.30 0.27 -0.04 3.23 3.66 2gakA1 TRP 190 HB3 -0.06 0.01 0.21 -0.04 3.23 3.35 2gakA1 TRP 190 HD1 -0.03 -0.02 -0.13 -0.04 7.22 7.00 2gakA1 TRP 190 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.09 2gakA1 TRP 190 HE3 -0.20 0.04 -0.11 -0.04 7.59 7.28 2gakA1 TRP 190 HZ2 -0.05 0.03 -0.11 -0.04 7.44 7.27 2gakA1 TRP 190 HZ3 -0.31 0.00 -0.10 -0.04 7.13 6.68 2gakA1 TRP 190 HH2 -0.19 0.02 -0.06 -0.04 7.19 6.92 2gakA1 THR 191 H 0.03 0.12 -0.28 -0.55 8.28 7.60 2gakA1 THR 191 HA -0.14 0.11 0.34 -0.75 4.39 3.94 2gakA1 THR 191 HB -0.01 -0.05 -0.11 -0.04 4.32 4.11 2gakA1 THR 191 HG23 0.08 0.06 0.04 -0.04 1.22 1.35 2gakA1 ARG 192 H -0.18 0.51 -0.34 -0.55 8.46 7.89 2gakA1 ARG 192 HA -0.15 0.03 0.43 -0.75 4.34 3.89 2gakA1 ARG 192 HB2 -0.14 -0.05 0.05 -0.04 1.90 1.73 2gakA1 ARG 192 HB3 -0.20 0.11 0.07 -0.04 1.80 1.74 2gakA1 ARG 192 HG2 -0.13 -0.03 -0.04 -0.04 1.67 1.43 2gakA1 ARG 192 HG3 -0.13 0.06 -0.25 -0.04 1.67 1.31 2gakA1 ARG 192 HD2 -0.09 -0.02 0.09 -0.04 3.22 3.15 2gakA1 ARG 192 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.06 2gakA1 VAL 193 H -0.46 0.27 -0.15 -0.55 8.24 7.34 2gakA1 VAL 193 HA -0.13 0.08 0.46 -0.75 4.13 3.78 2gakA1 VAL 193 HB -1.58 0.20 0.13 -0.04 2.12 0.83 2gakA1 VAL 193 HG13 -0.91 0.01 -0.16 -0.04 0.97 -0.13 2gakA1 VAL 193 HG23 -0.47 -0.01 -0.10 -0.04 0.95 0.33 2gakA1 LYS 194 H -0.69 0.43 -0.12 -0.55 8.42 7.48 2gakA1 LYS 194 HA -0.24 0.08 0.35 -0.75 4.32 3.75 2gakA1 LYS 194 HB2 -0.36 0.06 0.00 -0.04 1.87 1.53 2gakA1 LYS 194 HB3 -0.16 0.01 0.06 -0.04 1.79 1.66 2gakA1 LYS 194 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.42 2gakA1 LYS 194 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 2gakA1 LYS 194 HD2 0.06 -0.04 0.01 -0.04 1.69 1.67 2gakA1 LYS 194 HD3 0.27 0.04 -0.05 -0.04 1.68 1.89 2gakA1 LYS 194 HE2 0.15 0.00 -0.07 -0.04 2.99 3.03 2gakA1 LYS 194 HE3 0.11 -0.02 -0.09 -0.04 2.99 2.95 2gakA1 ALA 195 H -0.26 0.42 -0.37 -0.55 8.40 7.64 2gakA1 ALA 195 HA -0.39 0.02 0.38 -0.75 4.34 3.60 2gakA1 ALA 195 HB3 -0.67 0.04 0.08 -0.04 1.41 0.82 2gakA1 ASP 196 H -0.09 0.32 -0.29 -0.55 8.40 7.80 2gakA1 ASP 196 HA 0.01 0.03 0.47 -0.75 4.63 4.38 2gakA1 ASP 196 HB2 0.19 0.13 0.15 -0.04 2.71 3.13 2gakA1 ASP 196 HB3 0.15 0.00 -0.04 -0.04 2.70 2.78 2gakA1 LEU 197 H 0.03 0.49 -0.10 -0.55 8.37 8.25 2gakA1 LEU 197 HA 0.15 0.04 0.38 -0.75 4.35 4.16 2gakA1 LEU 197 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 2gakA1 LEU 197 HB3 0.11 0.01 -0.04 -0.04 1.64 1.68 2gakA1 LEU 197 HG 0.14 0.08 -0.05 -0.04 1.64 1.77 2gakA1 LEU 197 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.80 2gakA1 LEU 197 HD23 0.26 0.01 -0.08 -0.04 0.89 1.03 2gakA1 ASN 198 H 0.05 0.54 -0.34 -0.55 8.53 8.24 2gakA1 ASN 198 HA 0.11 0.04 0.41 -0.75 4.76 4.56 2gakA1 ASN 198 HB2 0.15 0.16 0.17 -0.04 2.88 3.32 2gakA1 ASN 198 HB3 0.16 -0.10 0.05 -0.04 2.79 2.86 2gakA1 ASN 198 HD21 0.13 -0.13 -0.26 -0.04 7.03 6.73 2gakA1 ASN 198 HD22 0.25 0.10 -0.08 -0.04 7.74 7.97 2gakA1 CYS 199 H 0.09 0.36 -0.20 -0.55 8.50 8.21 2gakA1 CYS 199 HA 0.14 -0.01 0.46 -0.75 4.58 4.42 2gakA1 CYS 199 HB2 0.05 0.10 0.16 -0.04 2.97 3.24 2gakA1 CYS 199 HB3 0.01 0.02 -0.04 -0.04 2.97 2.92 2gakA1 MET 200 H 0.10 0.57 -0.19 -0.55 8.47 8.40 2gakA1 MET 200 HA 0.13 0.00 0.31 -0.75 4.52 4.21 2gakA1 MET 200 HB2 0.12 0.13 0.13 -0.04 2.15 2.49 2gakA1 MET 200 HB3 0.13 0.00 -0.09 -0.04 2.03 2.03 2gakA1 MET 200 HG2 0.10 -0.05 -0.06 -0.04 2.63 2.58 2gakA1 MET 200 HG3 0.09 0.17 -0.08 -0.04 2.56 2.70 2gakA1 MET 200 HE3 -0.47 -0.01 -0.13 -0.04 2.10 1.45 2gakA1 LYS 201 H 0.12 0.50 -0.25 -0.55 8.42 8.24 2gakA1 LYS 201 HA 0.15 0.04 0.34 -0.75 4.32 4.10 2gakA1 LYS 201 HB2 0.10 0.07 0.10 -0.04 1.87 2.10 2gakA1 LYS 201 HB3 0.11 0.05 0.11 -0.04 1.79 2.02 2gakA1 LYS 201 HG2 0.10 -0.02 -0.17 -0.04 1.46 1.33 2gakA1 LYS 201 HG3 0.08 0.01 0.00 -0.04 1.46 1.52 2gakA1 LYS 201 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 2gakA1 LYS 201 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 2gakA1 LYS 201 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.93 2gakA1 LYS 201 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2gakA1 ASP 202 H 0.16 0.37 -0.16 -0.55 8.40 8.23 2gakA1 ASP 202 HA 0.09 0.03 0.37 -0.75 4.63 4.37 2gakA1 ASP 202 HB2 0.35 0.05 0.14 -0.04 2.71 3.21 2gakA1 ASP 202 HB3 0.23 0.03 -0.05 -0.04 2.70 2.87 2gakA1 LEU 203 H 0.20 0.65 -0.13 -0.55 8.37 8.54 2gakA1 LEU 203 HA 0.11 0.03 0.41 -0.75 4.35 4.15 2gakA1 LEU 203 HB2 -0.02 0.06 0.05 -0.04 1.64 1.69 2gakA1 LEU 203 HB3 -0.55 -0.03 -0.08 -0.04 1.64 0.94 2gakA1 LEU 203 HG 0.11 0.01 -0.00 -0.04 1.64 1.71 2gakA1 LEU 203 HD13 -0.24 0.00 -0.27 -0.04 0.93 0.38 2gakA1 LEU 203 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 2gakA1 TYR 204 H 0.42 0.64 -0.14 -0.55 8.29 8.66 2gakA1 TYR 204 HA 0.47 0.05 0.37 -0.75 4.56 4.70 2gakA1 TYR 204 HB2 0.27 0.02 0.04 -0.04 3.06 3.35 2gakA1 TYR 204 HB3 0.13 0.05 0.04 -0.04 2.98 3.16 2gakA1 TYR 204 HD2 -0.02 0.00 -0.13 -0.04 7.15 6.97 2gakA1 TYR 204 HE2 -0.12 0.00 -0.05 -0.04 6.85 6.65 2gakA1 ARG 205 H 0.20 0.38 -0.29 -0.55 8.46 8.20 2gakA1 ARG 205 HA -0.02 0.07 0.53 -0.75 4.34 4.17 2gakA1 ARG 205 HB2 0.06 0.08 0.06 -0.04 1.90 2.07 2gakA1 ARG 205 HB3 0.03 -0.08 0.01 -0.04 1.80 1.72 2gakA1 ARG 205 HG2 0.13 -0.05 -0.04 -0.04 1.67 1.66 2gakA1 ARG 205 HG3 0.21 0.08 0.01 -0.04 1.67 1.93 2gakA1 ARG 205 HD2 0.08 0.01 -0.08 -0.04 3.22 3.19 2gakA1 ARG 205 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.14 2gakA1 MET 206 H 0.04 0.33 -0.24 -0.55 8.47 8.05 2gakA1 MET 206 HA -0.07 0.00 0.46 -0.75 4.52 4.16 2gakA1 MET 206 HB2 -0.14 0.01 0.09 -0.04 2.15 2.07 2gakA1 MET 206 HB3 -0.08 0.05 0.14 -0.04 2.03 2.10 2gakA1 MET 206 HG2 -0.15 -0.01 -0.27 -0.04 2.63 2.16 2gakA1 MET 206 HG3 -0.08 -0.05 0.05 -0.04 2.56 2.43 2gakA1 MET 206 HE3 -0.56 -0.01 -0.06 -0.04 2.10 1.43 2gakA1 ASN 207 H -0.02 0.50 -0.17 -0.55 8.53 8.29 2gakA1 ASN 207 HA -0.12 0.06 0.66 -0.75 4.76 4.61 2gakA1 ASN 207 HB2 -0.48 0.13 -0.25 -0.04 2.88 2.24 2gakA1 ASN 207 HB3 -0.63 0.02 -0.03 -0.04 2.79 2.11 2gakA1 ASN 207 HD21 0.21 -0.01 0.02 -0.04 7.03 7.21 2gakA1 ASN 207 HD22 0.12 0.10 0.05 -0.04 7.74 7.97 2gakA1 ALA 208 H -0.14 0.13 0.12 -0.55 8.40 7.96 2gakA1 ALA 208 HA -0.49 0.29 0.84 -0.75 4.34 4.22 2gakA1 ALA 208 HB3 -0.22 0.00 0.08 -0.04 1.41 1.23 2gakA1 ASN 209 H -0.10 0.01 -0.14 -0.55 8.53 7.75 2gakA1 ASN 209 HA -0.15 0.25 0.91 -0.75 4.76 5.01 2gakA1 ASN 209 HB2 0.11 0.03 0.00 -0.04 2.88 2.98 2gakA1 ASN 209 HB3 0.01 0.05 0.09 -0.04 2.79 2.89 2gakA1 ASN 209 HD21 0.01 -0.02 0.00 -0.04 7.03 6.99 2gakA1 ASN 209 HD22 0.08 0.06 0.01 -0.04 7.74 7.86 2gakA1 TRP 210 H -0.03 0.04 -0.19 -0.55 7.97 7.24 2gakA1 TRP 210 HA 0.00 0.13 0.39 -0.75 4.62 4.39 2gakA1 TRP 210 HB2 0.04 -0.01 -0.23 -0.04 3.23 2.98 2gakA1 TRP 210 HB3 0.25 0.02 -0.18 -0.04 3.23 3.28 2gakA1 TRP 210 HD1 -0.46 -0.11 -0.10 -0.04 7.22 6.50 2gakA1 TRP 210 HE1 -0.22 0.50 -0.03 -0.04 10.20 10.42 2gakA1 TRP 210 HE3 -0.03 0.04 -0.62 -0.04 7.59 6.94 2gakA1 TRP 210 HZ2 0.11 -0.01 -0.32 -0.04 7.44 7.18 2gakA1 TRP 210 HZ3 0.00 -0.02 -0.47 -0.04 7.13 6.60 2gakA1 TRP 210 HH2 0.10 -0.05 -0.14 -0.04 7.19 7.06 2gakA1 LYS 211 H 0.05 0.76 0.30 -0.55 8.42 8.97 2gakA1 LYS 211 HA -0.21 0.11 0.76 -0.75 4.32 4.23 2gakA1 LYS 211 HB2 -0.50 0.01 0.09 -0.04 1.87 1.43 2gakA1 LYS 211 HB3 -0.26 -0.08 0.01 -0.04 1.79 1.42 2gakA1 LYS 211 HG2 -0.55 0.11 0.10 -0.04 1.46 1.08 2gakA1 LYS 211 HG3 -2.03 -0.03 0.05 -0.04 1.46 -0.59 2gakA1 LYS 211 HD2 -0.26 -0.10 0.03 -0.04 1.69 1.32 2gakA1 LYS 211 HD3 -0.25 0.07 -0.12 -0.04 1.68 1.34 2gakA1 LYS 211 HE2 -0.17 0.12 0.08 -0.04 2.99 2.98 2gakA1 LYS 211 HE3 -0.18 0.01 0.10 -0.04 2.99 2.88 2gakA1 TYR 212 H 0.33 0.25 0.23 -0.55 8.29 8.55 2gakA1 TYR 212 HA 0.22 0.18 0.90 -0.75 4.56 5.10 2gakA1 TYR 212 HB2 0.14 -0.03 -0.03 -0.04 3.06 3.10 2gakA1 TYR 212 HB3 0.08 0.03 -0.13 -0.04 2.98 2.91 2gakA1 TYR 212 HD2 0.11 -0.09 -0.41 -0.04 7.15 6.72 2gakA1 TYR 212 HE2 0.15 0.09 -0.10 -0.04 6.85 6.94 2gakA1 LEU 213 H 0.28 0.79 0.30 -0.55 8.37 9.20 2gakA1 LEU 213 HA -0.20 0.30 0.93 -0.75 4.35 4.62 2gakA1 LEU 213 HB2 -0.04 0.01 -0.13 -0.04 1.64 1.44 2gakA1 LEU 213 HB3 0.23 -0.01 0.03 -0.04 1.64 1.85 2gakA1 LEU 213 HG 0.07 -0.04 -0.48 -0.04 1.64 1.14 2gakA1 LEU 213 HD13 -0.30 0.05 -0.34 -0.04 0.93 0.30 2gakA1 LEU 213 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.80 2gakA1 ILE 214 H -0.34 0.67 0.36 -0.55 8.25 8.39 2gakA1 ILE 214 HA -0.13 0.28 1.06 -0.75 4.18 4.63 2gakA1 ILE 214 HB -0.57 0.00 0.14 -0.04 1.89 1.42 2gakA1 ILE 214 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 2gakA1 ILE 214 HG13 -0.13 -0.08 -0.38 -0.04 1.21 0.58 2gakA1 ILE 214 HG23 -0.15 0.01 -0.11 -0.04 0.93 0.64 2gakA1 ILE 214 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 2gakA1 ASN 215 H -0.56 0.25 0.25 -0.55 8.53 7.92 2gakA1 ASN 215 HA -0.17 0.14 1.09 -0.75 4.76 5.07 2gakA1 ASN 215 HB2 -0.23 0.03 0.15 -0.04 2.88 2.79 2gakA1 ASN 215 HB3 -0.51 -0.03 0.07 -0.04 2.79 2.28 2gakA1 ASN 215 HD21 -0.60 0.51 0.18 -0.04 7.03 7.09 2gakA1 ASN 215 HD22 -0.30 -0.07 0.00 -0.04 7.74 7.33 2gakA1 LEU 216 H -0.07 0.82 0.52 -0.55 8.37 9.09 2gakA1 LEU 216 HA -0.28 0.13 0.86 -0.75 4.35 4.31 2gakA1 LEU 216 HB2 -0.13 -0.04 -0.06 -0.04 1.64 1.37 2gakA1 LEU 216 HB3 -0.23 -0.01 0.08 -0.04 1.64 1.44 2gakA1 LEU 216 HG -0.21 0.01 -0.50 -0.04 1.64 0.90 2gakA1 LEU 216 HD13 -0.36 0.01 -0.17 -0.04 0.93 0.37 2gakA1 LEU 216 HD23 -1.07 0.05 -0.14 -0.04 0.89 -0.31 2gakA1 CYS 217 H -0.16 0.19 0.22 -0.55 8.50 8.19 2gakA1 CYS 217 HA 0.08 0.38 0.98 -0.75 4.58 5.26 2gakA1 CYS 217 HB2 0.14 -0.01 0.22 -0.04 2.97 3.27 2gakA1 CYS 217 HB3 0.20 0.05 -0.01 -0.04 2.97 3.17 2gakA1 GLY 218 H 0.11 0.23 0.28 -0.55 8.43 8.50 2gakA1 GLY 218 HA2 0.06 0.15 0.34 -0.51 4.01 4.05 2gakA1 GLY 218 HA3 0.07 -0.05 0.39 -0.51 4.01 3.91 2gakA1 MET 219 H 0.07 -0.01 -0.28 -0.55 8.47 7.71 2gakA1 MET 219 HA 0.11 0.24 0.81 -0.75 4.52 4.93 2gakA1 MET 219 HB2 0.05 -0.01 0.06 -0.04 2.15 2.22 2gakA1 MET 219 HB3 0.06 0.02 0.27 -0.04 2.03 2.34 2gakA1 MET 219 HG2 0.10 -0.14 -0.06 -0.04 2.63 2.48 2gakA1 MET 219 HG3 0.09 -0.00 0.02 -0.04 2.56 2.63 2gakA1 MET 219 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 2gakA1 ASP 220 H 0.07 0.28 -0.25 -0.55 8.40 7.95 2gakA1 ASP 220 HA 0.28 0.24 0.81 -0.75 4.63 5.20 2gakA1 ASP 220 HB2 -0.04 0.08 0.07 -0.04 2.71 2.78 2gakA1 ASP 220 HB3 0.10 0.07 0.05 -0.04 2.70 2.88 2gakA1 PHE 221 H 0.43 0.44 0.29 -0.55 8.34 8.95 2gakA1 PHE 221 HA 0.02 0.13 0.46 -0.75 4.62 4.48 2gakA1 PHE 221 HB2 -0.64 -0.07 -0.31 -0.04 3.15 2.09 2gakA1 PHE 221 HB3 -0.87 -0.01 -0.09 -0.04 3.06 2.05 2gakA1 PHE 221 HD2 -0.25 0.14 -0.03 -0.04 7.28 7.10 2gakA1 PHE 221 HE2 -0.13 -0.06 -0.21 -0.04 7.38 6.93 2gakA1 PHE 221 HZ -0.13 0.01 -0.02 -0.04 7.32 7.13 2gakA1 PRO 222 HA -0.84 0.14 0.77 -0.51 4.44 3.99 2gakA1 PRO 222 HB2 -0.48 0.20 0.09 -0.04 2.28 2.05 2gakA1 PRO 222 HB3 -0.91 0.00 0.08 -0.04 2.02 1.16 2gakA1 PRO 222 HG2 -0.49 -0.00 0.01 -0.04 2.03 1.50 2gakA1 PRO 222 HG3 -0.46 0.14 -0.09 -0.04 2.03 1.57 2gakA1 PRO 222 HD2 -1.71 0.06 0.18 -0.04 3.68 2.17 2gakA1 PRO 222 HD3 -0.26 0.12 0.05 -0.04 3.65 3.51 2gakA1 ILE 223 H -0.29 0.63 0.30 -0.55 8.25 8.34 2gakA1 ILE 223 HA -0.02 0.11 0.77 -0.75 4.18 4.29 2gakA1 ILE 223 HB -0.04 0.01 0.04 -0.04 1.89 1.86 2gakA1 ILE 223 HG12 -0.00 -0.13 -0.52 -0.04 1.49 0.80 2gakA1 ILE 223 HG13 -0.05 0.20 -0.31 -0.04 1.21 1.01 2gakA1 ILE 223 HG23 0.08 -0.04 -0.30 -0.04 0.93 0.62 2gakA1 ILE 223 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 2gakA1 LYS 224 H -0.26 0.15 0.17 -0.55 8.42 7.93 2gakA1 LYS 224 HA -0.08 0.15 0.82 -0.75 4.32 4.45 2gakA1 LYS 224 HB2 -0.18 -0.02 0.06 -0.04 1.87 1.70 2gakA1 LYS 224 HB3 -0.10 -0.11 -0.01 -0.04 1.79 1.53 2gakA1 LYS 224 HG2 -0.09 0.02 -0.38 -0.04 1.46 0.97 2gakA1 LYS 224 HG3 -0.08 0.01 -0.13 -0.04 1.46 1.22 2gakA1 LYS 224 HD2 -0.07 -0.16 -0.04 -0.04 1.69 1.38 2gakA1 LYS 224 HD3 -0.06 0.08 0.02 -0.04 1.68 1.69 2gakA1 LYS 224 HE2 -0.05 0.02 -0.15 -0.04 2.99 2.77 2gakA1 LYS 224 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.79 2gakA1 THR 225 H -0.09 0.09 0.14 -0.55 8.28 7.88 2gakA1 THR 225 HA -0.10 0.26 0.54 -0.75 4.39 4.33 2gakA1 THR 225 HB -0.08 0.02 0.18 -0.04 4.32 4.39 2gakA1 THR 225 HG23 -0.11 0.06 0.03 -0.04 1.22 1.16 2gakA1 ASN 226 H -0.05 0.28 0.18 -0.55 8.53 8.38 2gakA1 ASN 226 HA 0.01 0.14 0.39 -0.75 4.76 4.54 2gakA1 ASN 226 HB2 -0.00 0.19 0.11 -0.04 2.88 3.14 2gakA1 ASN 226 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.79 2gakA1 ASN 226 HD21 0.05 0.09 -0.05 -0.04 7.03 7.08 2gakA1 ASN 226 HD22 0.02 -0.10 -0.17 -0.04 7.74 7.44 2gakA1 LEU 227 H -0.04 0.13 -0.13 -0.55 8.37 7.78 2gakA1 LEU 227 HA -0.03 0.07 0.40 -0.75 4.35 4.03 2gakA1 LEU 227 HB2 -0.03 0.01 0.08 -0.04 1.64 1.65 2gakA1 LEU 227 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 2gakA1 LEU 227 HG -0.05 0.03 -0.25 -0.04 1.64 1.32 2gakA1 LEU 227 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 2gakA1 LEU 227 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 2gakA1 GLU 228 H -0.06 0.05 -0.28 -0.55 8.60 7.76 2gakA1 GLU 228 HA -0.07 0.06 0.41 -0.75 4.29 3.93 2gakA1 GLU 228 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 2gakA1 GLU 228 HB3 -0.07 0.11 0.01 -0.04 1.99 2.00 2gakA1 GLU 228 HG2 -0.06 0.04 0.03 -0.04 2.34 2.32 2gakA1 GLU 228 HG3 -0.06 -0.08 0.05 -0.04 2.34 2.20 2gakA1 ILE 229 H -0.06 0.53 -0.26 -0.55 8.25 7.92 2gakA1 ILE 229 HA -0.06 0.06 0.39 -0.75 4.18 3.81 2gakA1 ILE 229 HB 0.02 0.09 0.13 -0.04 1.89 2.09 2gakA1 ILE 229 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 2gakA1 ILE 229 HG13 -0.09 0.06 -0.13 -0.04 1.21 1.01 2gakA1 ILE 229 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 2gakA1 ILE 229 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2gakA1 VAL 230 H -0.05 0.62 -0.08 -0.55 8.24 8.18 2gakA1 VAL 230 HA -0.16 0.03 0.36 -0.75 4.13 3.60 2gakA1 VAL 230 HB -0.08 0.04 0.16 -0.04 2.12 2.20 2gakA1 VAL 230 HG13 -0.34 -0.02 -0.20 -0.04 0.97 0.37 2gakA1 VAL 230 HG23 0.13 0.04 0.07 -0.04 0.95 1.14 2gakA1 ARG 231 H -0.14 0.50 -0.28 -0.55 8.46 7.98 2gakA1 ARG 231 HA -0.21 -0.00 0.43 -0.75 4.34 3.80 2gakA1 ARG 231 HB2 -0.10 0.12 0.15 -0.04 1.90 2.03 2gakA1 ARG 231 HB3 -0.10 -0.03 0.00 -0.04 1.80 1.63 2gakA1 ARG 231 HG2 -0.10 -0.06 0.01 -0.04 1.67 1.47 2gakA1 ARG 231 HG3 -0.10 0.10 0.03 -0.04 1.67 1.65 2gakA1 ARG 231 HD2 -0.07 -0.00 -0.08 -0.04 3.22 3.03 2gakA1 ARG 231 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.09 2gakA1 LYS 232 H -0.13 0.52 -0.12 -0.55 8.42 8.14 2gakA1 LYS 232 HA -0.11 0.03 0.46 -0.75 4.32 3.95 2gakA1 LYS 232 HB2 -0.11 0.07 0.11 -0.04 1.87 1.90 2gakA1 LYS 232 HB3 -0.12 -0.04 0.01 -0.04 1.79 1.61 2gakA1 LYS 232 HG2 -0.08 -0.08 0.01 -0.04 1.46 1.27 2gakA1 LYS 232 HG3 -0.09 0.18 0.06 -0.04 1.46 1.57 2gakA1 LYS 232 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 2gakA1 LYS 232 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.48 2gakA1 LYS 232 HE2 -0.23 0.19 0.01 -0.04 2.99 2.92 2gakA1 LYS 232 HE3 -0.14 -0.08 -0.02 -0.04 2.99 2.71 2gakA1 LEU 233 H -0.23 0.52 -0.24 -0.55 8.37 7.87 2gakA1 LEU 233 HA -0.37 0.05 0.41 -0.75 4.35 3.69 2gakA1 LEU 233 HB2 -0.32 0.14 0.10 -0.04 1.64 1.53 2gakA1 LEU 233 HB3 -0.42 -0.08 -0.05 -0.04 1.64 1.05 2gakA1 LEU 233 HG -0.15 0.33 -0.00 -0.04 1.64 1.77 2gakA1 LEU 233 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.83 2gakA1 LEU 233 HD23 -0.49 -0.02 -0.10 -0.04 0.89 0.23 2gakA1 LYS 234 H -0.39 0.53 -0.12 -0.55 8.42 7.88 2gakA1 LYS 234 HA -0.06 -0.01 0.46 -0.75 4.32 3.96 2gakA1 LYS 234 HB2 -0.24 0.13 0.17 -0.04 1.87 1.90 2gakA1 LYS 234 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.58 2gakA1 LYS 234 HG2 -0.44 -0.05 0.03 -0.04 1.46 0.96 2gakA1 LYS 234 HG3 -1.00 0.24 0.05 -0.04 1.46 0.72 2gakA1 LYS 234 HD2 -0.24 -0.04 -0.07 -0.04 1.69 1.30 2gakA1 LYS 234 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.45 2gakA1 LYS 234 HE2 0.02 0.02 -0.04 -0.04 2.99 2.96 2gakA1 LYS 234 HE3 -0.32 0.04 -0.09 -0.04 2.99 2.58 2gakA1 CYS 235 H -0.12 0.44 -0.32 -0.55 8.50 7.94 2gakA1 CYS 235 HA -0.03 -0.02 0.41 -0.75 4.58 4.19 2gakA1 CYS 235 HB2 -0.07 0.18 0.17 -0.04 2.97 3.21 2gakA1 CYS 235 HB3 -0.03 -0.06 0.07 -0.04 2.97 2.90 2gakA1 SER 236 H -0.04 0.30 -0.65 -0.55 8.46 7.52 2gakA1 SER 236 HA 0.05 0.07 0.50 -0.75 4.49 4.35 2gakA1 SER 236 HB2 0.05 0.14 0.10 -0.04 3.95 4.19 2gakA1 SER 236 HB3 0.14 0.07 0.06 -0.04 3.93 4.17 2gakA1 THR 237 H 0.07 0.43 -0.41 -0.55 8.28 7.82 2gakA1 THR 237 HA 0.10 0.04 0.35 -0.75 4.39 4.13 2gakA1 THR 237 HB 0.07 0.07 0.04 -0.04 4.32 4.46 2gakA1 THR 237 HG23 0.05 -0.03 0.07 -0.04 1.22 1.27 2gakA1 GLY 238 H 0.26 0.16 -0.10 -0.55 8.43 8.20 2gakA1 GLY 238 HA2 0.09 -0.06 0.31 -0.51 4.01 3.84 2gakA1 GLY 238 HA3 0.07 0.03 0.45 -0.51 4.01 4.04 2gakA1 GLU 239 H 0.18 0.46 -0.44 -0.55 8.60 8.25 2gakA1 GLU 239 HA 0.07 0.01 0.98 -0.75 4.29 4.59 2gakA1 GLU 239 HB2 0.19 0.23 0.15 -0.04 2.09 2.62 2gakA1 GLU 239 HB3 0.30 0.14 0.11 -0.04 1.99 2.50 2gakA1 GLU 239 HG2 0.14 -0.03 0.02 -0.04 2.34 2.43 2gakA1 GLU 239 HG3 0.12 0.01 -0.03 -0.04 2.34 2.40 2gakA1 ASN 240 H -0.07 0.54 0.36 -0.55 8.53 8.81 2gakA1 ASN 240 HA 0.12 0.04 0.72 -0.75 4.76 4.90 2gakA1 ASN 240 HB2 -0.32 0.09 0.06 -0.04 2.88 2.67 2gakA1 ASN 240 HB3 -0.29 -0.03 0.20 -0.04 2.79 2.63 2gakA1 ASN 240 HD21 0.00 0.48 0.15 -0.04 7.03 7.62 2gakA1 ASN 240 HD22 -0.22 0.10 -0.24 -0.04 7.74 7.34 2gakA1 ASN 241 H 0.06 0.68 0.31 -0.55 8.53 9.03 2gakA1 ASN 241 HA 0.20 0.19 0.80 -0.75 4.76 5.20 2gakA1 ASN 241 HB2 0.11 0.17 -0.20 -0.04 2.88 2.92 2gakA1 ASN 241 HB3 0.07 -0.08 0.13 -0.04 2.79 2.87 2gakA1 ASN 241 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 2gakA1 ASN 241 HD22 0.07 0.12 -0.03 -0.04 7.74 7.87 2gakA1 LEU 242 H 0.17 0.48 0.16 -0.55 8.37 8.64 2gakA1 LEU 242 HA 0.17 -0.03 0.58 -0.75 4.35 4.32 2gakA1 LEU 242 HB2 0.19 0.05 0.08 -0.04 1.64 1.91 2gakA1 LEU 242 HB3 0.13 -0.09 -0.04 -0.04 1.64 1.60 2gakA1 LEU 242 HG 0.07 0.07 -0.25 -0.04 1.64 1.48 2gakA1 LEU 242 HD13 0.15 0.05 -0.35 -0.04 0.93 0.75 2gakA1 LEU 242 HD23 -0.14 -0.04 -0.29 -0.04 0.89 0.39 2gakA1 GLU 243 H 0.21 0.07 0.14 -0.55 8.60 8.47 2gakA1 GLU 243 HA 0.21 0.21 0.34 -0.75 4.29 4.29 2gakA1 GLU 243 HB2 0.22 -0.03 0.04 -0.04 2.09 2.28 2gakA1 GLU 243 HB3 0.22 -0.20 0.14 -0.04 1.99 2.11 2gakA1 GLU 243 HG2 0.19 0.17 -0.09 -0.04 2.34 2.57 2gakA1 GLU 243 HG3 0.19 -0.05 -0.14 -0.04 2.34 2.30 2gakA1 THR 244 H 0.20 0.58 0.28 -0.55 8.28 8.79 2gakA1 THR 244 HA 0.23 0.12 0.50 -0.75 4.39 4.48 2gakA1 THR 244 HB 0.11 0.04 -0.10 -0.04 4.32 4.34 2gakA1 THR 244 HG23 0.20 0.03 0.03 -0.04 1.22 1.44 2gakA1 GLU 245 H 0.28 0.61 0.27 -0.55 8.60 9.22 2gakA1 GLU 245 HA 0.30 0.17 0.93 -0.75 4.29 4.93 2gakA1 GLU 245 HB2 0.17 0.04 -0.03 -0.04 2.09 2.23 2gakA1 GLU 245 HB3 0.16 -0.05 0.10 -0.04 1.99 2.16 2gakA1 GLU 245 HG2 0.16 0.03 -0.43 -0.04 2.34 2.07 2gakA1 GLU 245 HG3 0.18 0.02 -0.25 -0.04 2.34 2.25 2gakA1 LYS 246 H 0.19 0.10 0.15 -0.55 8.42 8.30 2gakA1 LYS 246 HA -0.13 0.08 0.42 -0.75 4.32 3.94 2gakA1 LYS 246 HB2 0.07 0.00 0.15 -0.04 1.87 2.05 2gakA1 LYS 246 HB3 0.07 -0.05 0.11 -0.04 1.79 1.88 2gakA1 LYS 246 HG2 0.01 0.12 -0.30 -0.04 1.46 1.24 2gakA1 LYS 246 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 2gakA1 LYS 246 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2gakA1 LYS 246 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 2gakA1 LYS 246 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2gakA1 LYS 246 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2gakA1 MET 247 H -0.16 0.19 0.23 -0.55 8.47 8.19 2gakA1 MET 247 HA 0.09 0.06 0.42 -0.75 4.52 4.33 2gakA1 MET 247 HB2 -0.04 0.21 0.01 -0.04 2.15 2.28 2gakA1 MET 247 HB3 0.02 -0.07 0.13 -0.04 2.03 2.07 2gakA1 MET 247 HG2 0.42 -0.05 -0.13 -0.04 2.63 2.83 2gakA1 MET 247 HG3 0.23 0.05 -0.38 -0.04 2.56 2.42 2gakA1 MET 247 HE3 0.03 -0.02 -0.34 -0.04 2.10 1.73 2gakA1 PRO 248 HA 0.05 0.14 0.48 -0.51 4.44 4.60 2gakA1 PRO 248 HB2 0.06 -0.12 -0.02 -0.04 2.28 2.16 2gakA1 PRO 248 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 2gakA1 PRO 248 HG2 0.08 0.00 0.05 -0.04 2.03 2.12 2gakA1 PRO 248 HG3 0.08 0.13 0.06 -0.04 2.03 2.25 2gakA1 PRO 248 HD2 0.12 0.03 0.16 -0.04 3.68 3.95 2gakA1 PRO 248 HD3 0.11 0.25 0.25 -0.04 3.65 4.23 2gakA1 PRO 249 HA 0.02 0.12 0.44 -0.51 4.44 4.50 2gakA1 PRO 249 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.29 2gakA1 PRO 249 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2gakA1 PRO 249 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2gakA1 PRO 249 HG3 0.02 0.10 0.09 -0.04 2.03 2.21 2gakA1 PRO 249 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2gakA1 PRO 249 HD3 0.03 0.22 0.25 -0.04 3.65 4.11 2gakA1 ASN 250 H 0.01 0.14 -0.27 -0.55 8.53 7.85 2gakA1 ASN 250 HA -0.03 0.13 0.55 -0.75 4.76 4.65 2gakA1 ASN 250 HB2 -0.02 0.02 0.15 -0.04 2.88 2.98 2gakA1 ASN 250 HB3 -0.02 0.02 0.07 -0.04 2.79 2.81 2gakA1 ASN 250 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2gakA1 ASN 250 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.59 2gakA1 LYS 251 H 0.03 0.44 -0.58 -0.55 8.42 7.76 2gakA1 LYS 251 HA 0.04 0.17 0.87 -0.75 4.32 4.65 2gakA1 LYS 251 HB2 0.16 0.14 -0.00 -0.04 1.87 2.12 2gakA1 LYS 251 HB3 0.17 0.01 0.13 -0.04 1.79 2.06 2gakA1 LYS 251 HG2 0.06 0.06 -0.19 -0.04 1.46 1.36 2gakA1 LYS 251 HG3 0.06 -0.14 -0.33 -0.04 1.46 1.00 2gakA1 LYS 251 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 2gakA1 LYS 251 HD3 0.12 0.05 0.01 -0.04 1.68 1.82 2gakA1 LYS 251 HE2 0.12 0.03 0.03 -0.04 2.99 3.13 2gakA1 LYS 251 HE3 0.16 0.03 0.03 -0.04 2.99 3.16 2gakA1 GLU 252 H -0.09 0.29 -0.05 -0.55 8.60 8.21 2gakA1 GLU 252 HA -0.58 0.19 0.58 -0.75 4.29 3.71 2gakA1 GLU 252 HB2 -0.27 0.05 0.09 -0.04 2.09 1.91 2gakA1 GLU 252 HB3 -0.71 0.01 0.05 -0.04 1.99 1.29 2gakA1 GLU 252 HG2 0.22 0.03 -0.07 -0.04 2.34 2.48 2gakA1 GLU 252 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 2gakA1 GLU 253 H -0.20 0.15 -0.12 -0.55 8.60 7.89 2gakA1 GLU 253 HA -0.25 0.09 0.38 -0.75 4.29 3.76 2gakA1 GLU 253 HB2 -0.11 0.01 0.06 -0.04 2.09 2.01 2gakA1 GLU 253 HB3 -0.06 0.04 -0.08 -0.04 1.99 1.85 2gakA1 GLU 253 HG2 -0.07 0.01 -0.01 -0.04 2.34 2.23 2gakA1 GLU 253 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 2gakA1 ARG 254 H -0.16 0.15 -0.72 -0.55 8.46 7.18 2gakA1 ARG 254 HA 0.00 0.04 0.43 -0.75 4.34 4.05 2gakA1 ARG 254 HB2 0.22 0.19 0.01 -0.04 1.90 2.28 2gakA1 ARG 254 HB3 0.22 0.23 0.09 -0.04 1.80 2.30 2gakA1 ARG 254 HG2 0.08 -0.07 -0.05 -0.04 1.67 1.59 2gakA1 ARG 254 HG3 0.04 -0.12 -0.09 -0.04 1.67 1.46 2gakA1 ARG 254 HD2 0.22 0.10 0.04 -0.04 3.22 3.54 2gakA1 ARG 254 HD3 0.30 0.13 -0.04 -0.04 3.22 3.57 2gakA1 TRP 255 H -0.60 0.31 -0.18 -0.55 7.97 6.95 2gakA1 TRP 255 HA -0.06 0.23 0.99 -0.75 4.62 5.02 2gakA1 TRP 255 HB2 -0.00 0.04 0.07 -0.04 3.23 3.30 2gakA1 TRP 255 HB3 -0.31 -0.02 -0.06 -0.04 3.23 2.80 2gakA1 TRP 255 HD1 -0.19 -0.00 -0.08 -0.04 7.22 6.91 2gakA1 TRP 255 HE1 -0.08 0.01 -0.09 -0.04 10.20 10.00 2gakA1 TRP 255 HE3 0.28 0.06 -0.25 -0.04 7.59 7.64 2gakA1 TRP 255 HZ2 -0.05 -0.02 -0.04 -0.04 7.44 7.29 2gakA1 TRP 255 HZ3 0.04 0.01 -0.04 -0.04 7.13 7.11 2gakA1 TRP 255 HH2 -0.03 -0.03 -0.01 -0.04 7.19 7.09 2gakA1 LYS 256 H -0.36 0.13 -0.04 -0.55 8.42 7.60 2gakA1 LYS 256 HA 0.04 0.18 0.58 -0.75 4.32 4.36 2gakA1 LYS 256 HB2 -0.29 -0.06 0.07 -0.04 1.87 1.56 2gakA1 LYS 256 HB3 -0.16 -0.04 0.04 -0.04 1.79 1.58 2gakA1 LYS 256 HG2 -1.33 0.10 0.02 -0.04 1.46 0.20 2gakA1 LYS 256 HG3 -0.54 -0.12 -0.11 -0.04 1.46 0.65 2gakA1 LYS 256 HD2 -0.14 -0.04 0.01 -0.04 1.69 1.48 2gakA1 LYS 256 HD3 -0.07 0.10 0.00 -0.04 1.68 1.67 2gakA1 LYS 256 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2gakA1 LYS 256 HE3 -0.55 0.01 -0.02 -0.04 2.99 2.39 2gakA1 LYS 257 H 0.06 0.16 -0.23 -0.55 8.42 7.86 2gakA1 LYS 257 HA -0.04 0.25 1.00 -0.75 4.32 4.78 2gakA1 LYS 257 HB2 -0.18 0.04 -0.03 -0.04 1.87 1.66 2gakA1 LYS 257 HB3 -0.23 -0.11 0.00 -0.04 1.79 1.42 2gakA1 LYS 257 HG2 -0.09 -0.10 -0.34 -0.04 1.46 0.89 2gakA1 LYS 257 HG3 -0.13 -0.07 -0.09 -0.04 1.46 1.13 2gakA1 LYS 257 HD2 -0.11 -0.11 -0.39 -0.04 1.69 1.04 2gakA1 LYS 257 HD3 -0.07 0.16 -0.28 -0.04 1.68 1.44 2gakA1 LYS 257 HE2 -0.06 0.04 -0.10 -0.04 2.99 2.83 2gakA1 LYS 257 HE3 -0.07 0.00 -0.13 -0.04 2.99 2.75 2gakA1 ARG 258 H -0.09 0.54 0.24 -0.55 8.46 8.61 2gakA1 ARG 258 HA 0.02 0.29 0.66 -0.75 4.34 4.55 2gakA1 ARG 258 HB2 -0.06 -0.17 0.11 -0.04 1.90 1.74 2gakA1 ARG 258 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 2gakA1 ARG 258 HG2 -0.06 0.07 -0.06 -0.04 1.67 1.58 2gakA1 ARG 258 HG3 -0.03 0.06 -0.20 -0.04 1.67 1.46 2gakA1 ARG 258 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.01 2gakA1 ARG 258 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 2gakA1 TYR 259 H 0.19 0.71 0.37 -0.55 8.29 9.00 2gakA1 TYR 259 HA 0.02 0.19 0.99 -0.75 4.56 5.01 2gakA1 TYR 259 HB2 0.07 0.11 -0.25 -0.04 3.06 2.95 2gakA1 TYR 259 HB3 0.11 -0.15 -0.23 -0.04 2.98 2.67 2gakA1 TYR 259 HD2 0.08 0.12 -0.33 -0.04 7.15 6.98 2gakA1 TYR 259 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.66 2gakA1 ALA 260 H 0.09 0.63 0.31 -0.55 8.40 8.90 2gakA1 ALA 260 HA 0.07 0.13 0.81 -0.75 4.34 4.60 2gakA1 ALA 260 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2gakA1 VAL 261 H 0.06 0.15 0.10 -0.55 8.24 8.00 2gakA1 VAL 261 HA 0.09 0.14 0.28 -0.75 4.13 3.88 2gakA1 VAL 261 HB 0.05 0.02 0.10 -0.04 2.12 2.24 2gakA1 VAL 261 HG13 0.05 -0.03 -0.33 -0.04 0.97 0.62 2gakA1 VAL 261 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 2gakA1 VAL 262 H 0.07 0.89 0.28 -0.55 8.24 8.93 2gakA1 VAL 262 HA 0.03 0.10 0.85 -0.75 4.13 4.36 2gakA1 VAL 262 HB 0.04 0.07 0.12 -0.04 2.12 2.31 2gakA1 VAL 262 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2gakA1 VAL 262 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 2gakA1 ASP 263 H 0.03 0.18 0.10 -0.55 8.40 8.16 2gakA1 ASP 263 HA 0.02 0.03 0.33 -0.75 4.63 4.26 2gakA1 ASP 263 HB2 0.03 0.18 -0.07 -0.04 2.71 2.80 2gakA1 ASP 263 HB3 0.02 0.01 0.22 -0.04 2.70 2.90 2gakA1 GLY 264 H 0.04 0.05 -0.33 -0.55 8.43 7.64 2gakA1 GLY 264 HA2 0.04 -0.03 0.23 -0.51 4.01 3.73 2gakA1 GLY 264 HA3 0.03 0.12 0.42 -0.51 4.01 4.07 2gakA1 LYS 265 H 0.06 0.51 -0.47 -0.55 8.42 7.97 2gakA1 LYS 265 HA 0.11 0.12 0.92 -0.75 4.32 4.71 2gakA1 LYS 265 HB2 0.14 0.06 -0.02 -0.04 1.87 2.00 2gakA1 LYS 265 HB3 0.09 -0.00 -0.05 -0.04 1.79 1.78 2gakA1 LYS 265 HG2 0.07 0.07 0.04 -0.04 1.46 1.60 2gakA1 LYS 265 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 2gakA1 LYS 265 HD2 0.05 0.03 -0.31 -0.04 1.69 1.41 2gakA1 LYS 265 HD3 0.04 -0.07 0.03 -0.04 1.68 1.65 2gakA1 LYS 265 HE2 0.03 0.01 0.02 -0.04 2.99 3.02 2gakA1 LYS 265 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.90 2gakA1 LEU 266 H 0.16 0.17 0.08 -0.55 8.37 8.24 2gakA1 LEU 266 HA 0.16 0.02 0.22 -0.75 4.35 4.01 2gakA1 LEU 266 HB2 0.09 -0.00 0.02 -0.04 1.64 1.70 2gakA1 LEU 266 HB3 0.27 -0.01 0.05 -0.04 1.64 1.92 2gakA1 LEU 266 HG 0.34 0.03 -0.28 -0.04 1.64 1.69 2gakA1 LEU 266 HD13 0.14 -0.00 -0.31 -0.04 0.93 0.71 2gakA1 LEU 266 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.58 2gakA1 THR 267 H 0.19 0.58 0.33 -0.55 8.28 8.83 2gakA1 THR 267 HA 0.22 0.14 0.94 -0.75 4.39 4.93 2gakA1 THR 267 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 2gakA1 THR 267 HG23 0.09 0.10 -0.22 -0.04 1.22 1.14 2gakA1 ASN 268 H -0.06 0.11 0.13 -0.55 8.53 8.16 2gakA1 ASN 268 HA -1.09 0.17 0.46 -0.75 4.76 3.54 2gakA1 ASN 268 HB2 -0.28 0.01 0.11 -0.04 2.88 2.68 2gakA1 ASN 268 HB3 -0.19 -0.00 0.11 -0.04 2.79 2.67 2gakA1 ASN 268 HD21 -0.17 0.03 -0.03 -0.04 7.03 6.81 2gakA1 ASN 268 HD22 -0.15 -0.01 -0.01 -0.04 7.74 7.52 2gakA1 THR 269 H -0.33 0.77 0.43 -0.55 8.28 8.59 2gakA1 THR 269 HA -0.09 0.14 0.66 -0.75 4.39 4.35 2gakA1 THR 269 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 2gakA1 THR 269 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 2gakA1 GLY 270 H -0.21 0.11 -0.10 -0.55 8.43 7.69 2gakA1 GLY 270 HA2 -0.11 0.00 0.25 -0.51 4.01 3.65 2gakA1 GLY 270 HA3 -0.08 0.15 0.54 -0.51 4.01 4.11 2gakA1 ILE 271 H -0.09 0.01 -0.50 -0.55 8.25 7.11 2gakA1 ILE 271 HA -0.04 0.09 0.54 -0.75 4.18 4.02 2gakA1 ILE 271 HB -0.05 -0.08 0.06 -0.04 1.89 1.78 2gakA1 ILE 271 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.41 2gakA1 ILE 271 HG13 -0.05 0.04 -0.13 -0.04 1.21 1.03 2gakA1 ILE 271 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.80 2gakA1 ILE 271 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.78 2gakA1 VAL 272 H -0.02 0.11 0.21 -0.55 8.24 7.99 2gakA1 VAL 272 HA -0.02 0.22 0.74 -0.75 4.13 4.31 2gakA1 VAL 272 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 2gakA1 VAL 272 HG13 0.02 0.07 -0.02 -0.04 0.97 1.00 2gakA1 VAL 272 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.92 2gakA1 LYS 273 H 0.05 0.49 0.16 -0.55 8.42 8.57 2gakA1 LYS 273 HA 0.06 0.07 0.83 -0.75 4.32 4.53 2gakA1 LYS 273 HB2 0.11 0.04 0.02 -0.04 1.87 2.01 2gakA1 LYS 273 HB3 -0.01 -0.10 -0.10 -0.04 1.79 1.54 2gakA1 LYS 273 HG2 0.05 -0.07 -0.50 -0.04 1.46 0.90 2gakA1 LYS 273 HG3 0.20 0.21 -0.14 -0.04 1.46 1.68 2gakA1 LYS 273 HD2 -0.11 -0.14 -0.40 -0.04 1.69 0.99 2gakA1 LYS 273 HD3 -0.06 0.06 -0.45 -0.04 1.68 1.19 2gakA1 LYS 273 HE2 -0.79 -0.09 -0.11 -0.04 2.99 1.95 2gakA1 LYS 273 HE3 -0.85 0.09 -0.08 -0.04 2.99 2.10 2gakA1 ALA 274 H 0.19 0.02 0.10 -0.55 8.40 8.17 2gakA1 ALA 274 HA 0.13 0.04 0.43 -0.75 4.34 4.18 2gakA1 ALA 274 HB3 0.14 -0.01 0.09 -0.04 1.41 1.59 2gakA1 PRO 275 HA 0.15 0.11 0.47 -0.51 4.44 4.66 2gakA1 PRO 275 HB2 -0.07 0.04 0.01 -0.04 2.28 2.22 2gakA1 PRO 275 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2gakA1 PRO 275 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 2gakA1 PRO 275 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2gakA1 PRO 275 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 2gakA1 PRO 275 HD3 0.08 0.07 0.20 -0.04 3.65 3.96 2gakA1 PRO 276 HA -2.53 0.11 0.35 -0.51 4.44 1.87 2gakA1 PRO 276 HB2 -0.70 0.00 -0.06 -0.04 2.28 1.48 2gakA1 PRO 276 HB3 -1.49 0.02 0.00 -0.04 2.02 0.51 2gakA1 PRO 276 HG2 -0.74 -0.02 0.02 -0.04 2.03 1.25 2gakA1 PRO 276 HG3 -1.04 0.09 0.03 -0.04 2.03 1.06 2gakA1 PRO 276 HD2 -0.28 0.08 0.16 -0.04 3.68 3.60 2gakA1 PRO 276 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 2gakA1 PRO 277 HA -0.22 0.11 0.46 -0.51 4.44 4.29 2gakA1 PRO 277 HB2 -0.14 -0.03 0.13 -0.04 2.28 2.19 2gakA1 PRO 277 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.91 2gakA1 PRO 277 HG2 -0.07 0.12 -0.11 -0.04 2.03 1.94 2gakA1 PRO 277 HG3 -0.20 0.07 0.00 -0.04 2.03 1.86 2gakA1 PRO 277 HD2 -0.47 0.05 0.06 -0.04 3.68 3.27 2gakA1 PRO 277 HD3 -1.46 0.13 0.16 -0.04 3.65 2.45 2gakA1 LEU 278 H -0.26 0.65 -0.30 -0.55 8.37 7.92 2gakA1 LEU 278 HA -0.11 0.07 0.76 -0.75 4.35 4.32 2gakA1 LEU 278 HB2 -0.24 0.04 -0.20 -0.04 1.64 1.20 2gakA1 LEU 278 HB3 -0.11 0.00 -0.09 -0.04 1.64 1.40 2gakA1 LEU 278 HG -0.19 -0.03 -0.44 -0.04 1.64 0.94 2gakA1 LEU 278 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.59 2gakA1 LEU 278 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2gakA1 LYS 279 H -0.06 0.06 0.14 -0.55 8.42 8.01 2gakA1 LYS 279 HA -0.06 0.13 0.64 -0.75 4.32 4.29 2gakA1 LYS 279 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 2gakA1 LYS 279 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 2gakA1 LYS 279 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2gakA1 LYS 279 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2gakA1 LYS 279 HD2 -0.05 -0.02 -0.29 -0.04 1.69 1.28 2gakA1 LYS 279 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.57 2gakA1 LYS 279 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 2gakA1 LYS 279 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2gakA1 THR 280 H -0.03 -0.06 0.06 -0.55 8.28 7.71 2gakA1 THR 280 HA 0.02 0.10 0.59 -0.75 4.39 4.34 2gakA1 THR 280 HB 0.16 0.14 0.05 -0.04 4.32 4.63 2gakA1 THR 280 HG23 0.04 0.00 0.08 -0.04 1.22 1.30 2gakA1 PRO 281 HA -0.17 0.08 0.41 -0.51 4.44 4.25 2gakA1 PRO 281 HB2 -0.52 0.07 -0.08 -0.04 2.28 1.71 2gakA1 PRO 281 HB3 -0.22 -0.02 0.11 -0.04 2.02 1.85 2gakA1 PRO 281 HG2 -0.07 0.00 0.05 -0.04 2.03 1.97 2gakA1 PRO 281 HG3 -0.06 0.05 0.05 -0.04 2.03 2.02 2gakA1 PRO 281 HD2 0.20 0.13 0.13 -0.04 3.68 4.10 2gakA1 PRO 281 HD3 0.05 0.08 0.22 -0.04 3.65 3.96 2gakA1 LEU 282 H -0.35 0.08 0.14 -0.55 8.37 7.69 2gakA1 LEU 282 HA -0.11 0.12 0.61 -0.75 4.35 4.21 2gakA1 LEU 282 HB2 -0.68 -0.06 0.08 -0.04 1.64 0.93 2gakA1 LEU 282 HB3 -0.57 0.05 -0.03 -0.04 1.64 1.05 2gakA1 LEU 282 HG -0.69 0.00 -0.03 -0.04 1.64 0.88 2gakA1 LEU 282 HD13 -2.12 -0.00 -0.03 -0.04 0.93 -1.26 2gakA1 LEU 282 HD23 -0.38 0.01 -0.08 -0.04 0.89 0.40 2gakA1 PHE 283 H 0.25 0.17 0.08 -0.55 8.34 8.29 2gakA1 PHE 283 HA 0.06 0.14 0.87 -0.75 4.62 4.93 2gakA1 PHE 283 HB2 0.09 0.01 -0.49 -0.04 3.15 2.72 2gakA1 PHE 283 HB3 0.11 -0.03 -0.16 -0.04 3.06 2.95 2gakA1 PHE 283 HD2 0.06 -0.05 -0.41 -0.04 7.28 6.84 2gakA1 PHE 283 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 2gakA1 PHE 283 HZ 0.06 0.09 0.01 -0.04 7.32 7.43 2gakA1 SER 284 H 0.24 0.78 0.18 -0.55 8.46 9.11 2gakA1 SER 284 HA 0.24 0.26 0.89 -0.75 4.49 5.12 2gakA1 SER 284 HB2 0.16 -0.05 0.02 -0.04 3.95 4.04 2gakA1 SER 284 HB3 0.16 -0.02 0.00 -0.04 3.93 4.04 2gakA1 GLY 285 H 0.21 0.64 0.20 -0.55 8.43 8.94 2gakA1 GLY 285 HA2 0.20 0.01 0.39 -0.51 4.01 4.10 2gakA1 GLY 285 HA3 0.22 0.14 0.21 -0.51 4.01 4.08 2gakA1 SER 286 H 0.23 0.28 0.15 -0.55 8.46 8.58 2gakA1 SER 286 HA 0.17 0.16 0.90 -0.75 4.49 4.97 2gakA1 SER 286 HB2 0.25 0.05 -0.00 -0.04 3.95 4.21 2gakA1 SER 286 HB3 0.23 0.08 0.11 -0.04 3.93 4.32 2gakA1 ALA 287 H -0.02 0.10 0.09 -0.55 8.40 8.02 2gakA1 ALA 287 HA 0.17 0.24 0.45 -0.75 4.34 4.46 2gakA1 ALA 287 HB3 -0.43 -0.03 0.01 -0.04 1.41 0.92 2gakA1 TYR 288 H -0.01 -0.04 -0.30 -0.55 8.29 7.39 2gakA1 TYR 288 HA -0.37 0.16 0.84 -0.75 4.56 4.44 2gakA1 TYR 288 HB2 0.03 -0.07 -0.01 -0.04 3.06 2.97 2gakA1 TYR 288 HB3 -0.11 0.19 -0.04 -0.04 2.98 2.98 2gakA1 TYR 288 HD2 -0.09 0.11 -0.14 -0.04 7.15 6.99 2gakA1 TYR 288 HE2 -0.01 0.00 -0.21 -0.04 6.85 6.60 2gakA1 PHE 289 H -0.80 0.18 0.26 -0.55 8.34 7.42 2gakA1 PHE 289 HA 0.01 0.16 0.86 -0.75 4.62 4.89 2gakA1 PHE 289 HB2 -0.23 0.01 -0.06 -0.04 3.15 2.83 2gakA1 PHE 289 HB3 -0.19 0.05 -0.25 -0.04 3.06 2.63 2gakA1 PHE 289 HD2 -0.64 0.07 -0.32 -0.04 7.28 6.35 2gakA1 PHE 289 HE2 -0.79 0.00 -0.10 -0.04 7.38 6.45 2gakA1 PHE 289 HZ -0.49 -0.03 -0.08 -0.04 7.32 6.68 2gakA1 VAL 290 H 0.16 0.35 0.12 -0.55 8.24 8.32 2gakA1 VAL 290 HA 0.13 0.24 0.88 -0.75 4.13 4.63 2gakA1 VAL 290 HB 0.09 0.07 0.31 -0.04 2.12 2.55 2gakA1 VAL 290 HG13 0.06 0.01 -0.07 -0.04 0.97 0.92 2gakA1 VAL 290 HG23 0.07 -0.03 -0.16 -0.04 0.95 0.79 2gakA1 VAL 291 H 0.20 0.59 0.27 -0.55 8.24 8.75 2gakA1 VAL 291 HA -0.10 0.20 1.09 -0.75 4.13 4.56 2gakA1 VAL 291 HB -0.70 0.02 0.03 -0.04 2.12 1.43 2gakA1 VAL 291 HG13 -0.83 -0.02 -0.25 -0.04 0.97 -0.17 2gakA1 VAL 291 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.75 2gakA1 THR 292 H -0.25 0.17 0.10 -0.55 8.28 7.76 2gakA1 THR 292 HA -0.75 0.32 0.62 -0.75 4.39 3.83 2gakA1 THR 292 HB -0.36 0.01 0.18 -0.04 4.32 4.12 2gakA1 THR 292 HG23 -0.59 0.08 -0.15 -0.04 1.22 0.52 2gakA1 ARG 293 H -0.30 0.61 0.22 -0.55 8.46 8.43 2gakA1 ARG 293 HA -0.31 0.03 0.33 -0.75 4.34 3.64 2gakA1 ARG 293 HB2 -1.10 0.19 -0.08 -0.04 1.90 0.87 2gakA1 ARG 293 HB3 -0.52 0.00 0.09 -0.04 1.80 1.33 2gakA1 ARG 293 HG2 -0.44 -0.10 -0.14 -0.04 1.67 0.95 2gakA1 ARG 293 HG3 -1.46 -0.08 -0.01 -0.04 1.67 0.08 2gakA1 ARG 293 HD2 -2.00 0.06 -0.14 -0.04 3.22 1.11 2gakA1 ARG 293 HD3 -0.78 0.09 -0.08 -0.04 3.22 2.41 2gakA1 GLU 294 H -0.16 0.15 -0.15 -0.55 8.60 7.88 2gakA1 GLU 294 HA -0.02 0.09 0.37 -0.75 4.29 3.98 2gakA1 GLU 294 HB2 -0.07 0.01 0.03 -0.04 2.09 2.01 2gakA1 GLU 294 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 2gakA1 GLU 294 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 2gakA1 GLU 294 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 2gakA1 TYR 295 H 0.05 0.13 -0.39 -0.55 8.29 7.53 2gakA1 TYR 295 HA -0.07 0.09 0.44 -0.75 4.56 4.27 2gakA1 TYR 295 HB2 -0.13 0.17 0.08 -0.04 3.06 3.14 2gakA1 TYR 295 HB3 -0.10 0.14 0.05 -0.04 2.98 3.02 2gakA1 TYR 295 HD2 -0.15 0.13 -0.23 -0.04 7.15 6.87 2gakA1 TYR 295 HE2 -0.25 0.01 -0.21 -0.04 6.85 6.35 2gakA1 VAL 296 H 0.16 0.43 -0.24 -0.55 8.24 8.04 2gakA1 VAL 296 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 2gakA1 VAL 296 HB 0.24 0.20 0.11 -0.04 2.12 2.62 2gakA1 VAL 296 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.93 2gakA1 VAL 296 HG23 0.32 0.02 -0.08 -0.04 0.95 1.17 2gakA1 GLY 297 H -0.09 0.61 -0.14 -0.55 8.43 8.26 2gakA1 GLY 297 HA2 -1.03 0.03 0.35 -0.51 4.01 2.84 2gakA1 GLY 297 HA3 -0.36 0.08 0.27 -0.51 4.01 3.49 2gakA1 TYR 298 H -0.00 0.48 -0.28 -0.55 8.29 7.94 2gakA1 TYR 298 HA -0.13 -0.04 0.50 -0.75 4.56 4.14 2gakA1 TYR 298 HB2 -0.11 0.12 0.20 -0.04 3.06 3.23 2gakA1 TYR 298 HB3 -0.21 0.13 0.19 -0.04 2.98 3.04 2gakA1 TYR 298 HD2 -0.12 0.03 -0.08 -0.04 7.15 6.93 2gakA1 TYR 298 HE2 -0.07 -0.03 -0.02 -0.04 6.85 6.69 2gakA1 VAL 299 H -0.12 0.63 -0.10 -0.55 8.24 8.09 2gakA1 VAL 299 HA -0.05 -0.03 0.38 -0.75 4.13 3.68 2gakA1 VAL 299 HB -0.10 0.11 0.11 -0.04 2.12 2.21 2gakA1 VAL 299 HG13 0.14 -0.03 -0.22 -0.04 0.97 0.82 2gakA1 VAL 299 HG23 -0.37 -0.00 -0.04 -0.04 0.95 0.49 2gakA1 LEU 300 H -0.15 0.47 -0.29 -0.55 8.37 7.85 2gakA1 LEU 300 HA -0.03 0.03 0.48 -0.75 4.35 4.08 2gakA1 LEU 300 HB2 -0.26 0.09 0.04 -0.04 1.64 1.48 2gakA1 LEU 300 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.45 2gakA1 LEU 300 HG -0.10 0.24 -0.03 -0.04 1.64 1.71 2gakA1 LEU 300 HD13 -0.14 -0.03 -0.24 -0.04 0.93 0.49 2gakA1 LEU 300 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.77 2gakA1 GLU 301 H -0.18 0.23 -0.32 -0.55 8.60 7.78 2gakA1 GLU 301 HA -0.10 0.18 0.95 -0.75 4.29 4.56 2gakA1 GLU 301 HB2 -0.20 0.03 0.13 -0.04 2.09 2.01 2gakA1 GLU 301 HB3 -0.13 -0.11 -0.03 -0.04 1.99 1.68 2gakA1 GLU 301 HG2 -0.08 -0.05 -0.08 -0.04 2.34 2.09 2gakA1 GLU 301 HG3 -0.17 0.00 -0.14 -0.04 2.34 1.99 2gakA1 ASN 302 H -0.38 0.57 0.19 -0.55 8.53 8.37 2gakA1 ASN 302 HA -0.30 -0.04 0.44 -0.75 4.76 4.10 2gakA1 ASN 302 HB2 -1.35 0.08 0.19 -0.04 2.88 1.76 2gakA1 ASN 302 HB3 -0.45 0.07 0.14 -0.04 2.79 2.51 2gakA1 ASN 302 HD21 -0.08 -0.01 0.03 -0.04 7.03 6.94 2gakA1 ASN 302 HD22 -0.57 0.08 0.06 -0.04 7.74 7.27 2gakA1 GLU 303 H -0.13 0.13 0.22 -0.55 8.60 8.27 2gakA1 GLU 303 HA -0.06 0.17 0.43 -0.75 4.29 4.07 2gakA1 GLU 303 HB2 -0.06 -0.06 0.16 -0.04 2.09 2.09 2gakA1 GLU 303 HB3 -0.04 0.02 0.02 -0.04 1.99 1.94 2gakA1 GLU 303 HG2 -0.07 0.12 0.11 -0.04 2.34 2.47 2gakA1 GLU 303 HG3 -0.06 -0.01 0.10 -0.04 2.34 2.33 2gakA1 ASN 304 H -0.07 0.11 -0.01 -0.55 8.53 8.02 2gakA1 ASN 304 HA -0.04 0.09 0.44 -0.75 4.76 4.51 2gakA1 ASN 304 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 2gakA1 ASN 304 HB3 -0.02 0.11 0.02 -0.04 2.79 2.86 2gakA1 ASN 304 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2gakA1 ASN 304 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2gakA1 ILE 305 H -0.05 0.11 -0.33 -0.55 8.25 7.43 2gakA1 ILE 305 HA 0.01 0.05 0.39 -0.75 4.18 3.87 2gakA1 ILE 305 HB -0.05 0.25 0.04 -0.04 1.89 2.09 2gakA1 ILE 305 HG12 0.05 -0.12 -0.01 -0.04 1.49 1.37 2gakA1 ILE 305 HG13 0.14 0.07 -0.07 -0.04 1.21 1.31 2gakA1 ILE 305 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 2gakA1 ILE 305 HD13 0.08 0.00 -0.05 -0.04 0.88 0.87 2gakA1 GLN 306 H -0.04 0.42 -0.29 -0.55 8.47 8.01 2gakA1 GLN 306 HA 0.01 0.01 0.34 -0.75 4.36 3.97 2gakA1 GLN 306 HB2 -0.04 0.13 0.19 -0.04 2.15 2.39 2gakA1 GLN 306 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.90 2gakA1 GLN 306 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.29 2gakA1 GLN 306 HG3 0.00 -0.11 0.00 -0.04 2.39 2.24 2gakA1 GLN 306 HE21 -0.04 0.19 -0.29 -0.04 6.97 6.80 2gakA1 GLN 306 HE22 -0.06 0.25 -0.29 -0.04 7.69 7.55 2gakA1 LYS 307 H -0.02 0.46 -0.19 -0.55 8.42 8.12 2gakA1 LYS 307 HA -0.00 -0.03 0.42 -0.75 4.32 3.95 2gakA1 LYS 307 HB2 -0.03 0.21 0.17 -0.04 1.87 2.18 2gakA1 LYS 307 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 2gakA1 LYS 307 HG2 -0.03 0.34 0.10 -0.04 1.46 1.83 2gakA1 LYS 307 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 2gakA1 LYS 307 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2gakA1 LYS 307 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2gakA1 LYS 307 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gakA1 LYS 307 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2gakA1 LEU 308 H -0.00 0.50 -0.17 -0.55 8.37 8.15 2gakA1 LEU 308 HA 0.04 0.02 0.42 -0.75 4.35 4.07 2gakA1 LEU 308 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 2gakA1 LEU 308 HB3 0.03 0.14 0.20 -0.04 1.64 1.96 2gakA1 LEU 308 HG 0.15 -0.06 -0.27 -0.04 1.64 1.41 2gakA1 LEU 308 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2gakA1 LEU 308 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 2gakA1 MET 309 H 0.03 0.70 -0.07 -0.55 8.47 8.58 2gakA1 MET 309 HA -0.06 -0.04 0.36 -0.75 4.52 4.02 2gakA1 MET 309 HB2 0.05 0.16 0.12 -0.04 2.15 2.44 2gakA1 MET 309 HB3 0.11 -0.09 -0.06 -0.04 2.03 1.95 2gakA1 MET 309 HG2 0.33 -0.12 -0.04 -0.04 2.63 2.77 2gakA1 MET 309 HG3 0.09 0.12 -0.00 -0.04 2.56 2.73 2gakA1 MET 309 HE3 0.06 0.07 -0.19 -0.04 2.10 2.00 2gakA1 GLU 310 H -0.07 0.61 -0.11 -0.55 8.60 8.48 2gakA1 GLU 310 HA -0.34 -0.04 0.42 -0.75 4.29 3.58 2gakA1 GLU 310 HB2 -0.08 -0.07 0.04 -0.04 2.09 1.94 2gakA1 GLU 310 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.96 2gakA1 GLU 310 HG2 -0.01 0.17 0.27 -0.04 2.34 2.73 2gakA1 GLU 310 HG3 0.03 0.06 0.04 -0.04 2.34 2.42 2gakA1 TRP 311 H 0.13 0.49 -0.29 -0.55 7.97 7.76 2gakA1 TRP 311 HA -0.09 -0.02 0.40 -0.75 4.62 4.16 2gakA1 TRP 311 HB2 -0.06 -0.00 0.13 -0.04 3.23 3.26 2gakA1 TRP 311 HB3 -0.06 0.20 0.21 -0.04 3.23 3.55 2gakA1 TRP 311 HD1 -0.01 -0.09 -0.06 -0.04 7.22 7.03 2gakA1 TRP 311 HE1 0.05 0.40 -0.25 -0.04 10.20 10.36 2gakA1 TRP 311 HE3 0.04 0.11 -0.09 -0.04 7.59 7.61 2gakA1 TRP 311 HZ2 0.21 0.14 -0.06 -0.04 7.44 7.68 2gakA1 TRP 311 HZ3 -0.12 -0.07 -0.08 -0.04 7.13 6.82 2gakA1 TRP 311 HH2 -0.32 -0.07 -0.05 -0.04 7.19 6.72 2gakA1 ALA 312 H 0.01 0.47 -0.17 -0.55 8.40 8.17 2gakA1 ALA 312 HA -0.46 0.09 0.46 -0.75 4.34 3.68 2gakA1 ALA 312 HB3 0.14 -0.02 0.06 -0.04 1.41 1.55 2gakA1 GLN 313 H -0.61 0.43 -0.49 -0.55 8.47 7.26 2gakA1 GLN 313 HA -0.86 -0.11 0.39 -0.75 4.36 3.02 2gakA1 GLN 313 HB2 -0.43 0.27 0.15 -0.04 2.15 2.09 2gakA1 GLN 313 HB3 -0.39 -0.12 0.04 -0.04 2.02 1.50 2gakA1 GLN 313 HG2 -1.94 -0.16 0.04 -0.04 2.40 0.30 2gakA1 GLN 313 HG3 -1.19 0.28 0.11 -0.04 2.39 1.55 2gakA1 GLN 313 HE21 -0.14 -0.03 -0.00 -0.04 6.97 6.75 2gakA1 GLN 313 HE22 -0.36 0.02 -0.09 -0.04 7.69 7.22 2gakA1 ASP 314 H -0.27 0.30 -0.30 -0.55 8.40 7.58 2gakA1 ASP 314 HA -0.01 0.19 1.16 -0.75 4.63 5.21 2gakA1 ASP 314 HB2 -0.00 -0.01 0.33 -0.04 2.71 2.99 2gakA1 ASP 314 HB3 -0.07 -0.04 0.04 -0.04 2.70 2.59 2gakA1 THR 315 H -0.05 0.40 -0.17 -0.55 8.28 7.91 2gakA1 THR 315 HA 0.11 0.30 0.90 -0.75 4.39 4.94 2gakA1 THR 315 HB 0.25 0.11 0.11 -0.04 4.32 4.75 2gakA1 THR 315 HG23 -0.32 -0.00 0.02 -0.04 1.22 0.88 2gakA1 TYR 316 H -0.14 0.78 0.29 -0.55 8.29 8.68 2gakA1 TYR 316 HA -0.34 0.10 0.76 -0.75 4.56 4.32 2gakA1 TYR 316 HB2 -1.91 0.02 0.03 -0.04 3.06 1.16 2gakA1 TYR 316 HB3 -0.45 -0.06 0.16 -0.04 2.98 2.59 2gakA1 TYR 316 HD2 -0.18 -0.00 -0.16 -0.04 7.15 6.76 2gakA1 TYR 316 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 2gakA1 SER 317 H -0.61 0.71 0.35 -0.55 8.46 8.37 2gakA1 SER 317 HA -0.34 -0.10 0.35 -0.75 4.49 3.65 2gakA1 SER 317 HB2 0.01 0.21 -0.17 -0.04 3.95 3.96 2gakA1 SER 317 HB3 -0.07 -0.11 0.21 -0.04 3.93 3.92 2gakA1 PRO 318 HA -1.01 0.16 0.29 -0.51 4.44 3.37 2gakA1 PRO 318 HB2 -0.07 -0.02 -0.08 -0.04 2.28 2.07 2gakA1 PRO 318 HB3 -0.03 0.25 -0.00 -0.04 2.02 2.20 2gakA1 PRO 318 HG2 -0.13 -0.13 -0.14 -0.04 2.03 1.58 2gakA1 PRO 318 HG3 0.25 0.07 -0.09 -0.04 2.03 2.22 2gakA1 PRO 318 HD2 -0.18 0.09 -0.11 -0.04 3.68 3.44 2gakA1 PRO 318 HD3 -0.06 0.40 -0.32 -0.04 3.65 3.63 2gakA1 ASP 319 H -0.26 0.09 -0.45 -0.55 8.40 7.24 2gakA1 ASP 319 HA -0.37 0.07 0.36 -0.75 4.63 3.94 2gakA1 ASP 319 HB2 -0.03 0.03 -0.00 -0.04 2.71 2.67 2gakA1 ASP 319 HB3 -0.16 -0.04 -0.03 -0.04 2.70 2.43 2gakA1 GLU 320 H -0.12 0.53 -0.50 -0.55 8.60 7.97 2gakA1 GLU 320 HA 0.10 0.12 0.35 -0.75 4.29 4.10 2gakA1 GLU 320 HB2 0.13 0.17 0.09 -0.04 2.09 2.43 2gakA1 GLU 320 HB3 0.15 0.10 0.19 -0.04 1.99 2.38 2gakA1 GLU 320 HG2 0.07 -0.11 -0.14 -0.04 2.34 2.12 2gakA1 GLU 320 HG3 -0.01 -0.11 -0.06 -0.04 2.34 2.12 2gakA1 PHE 321 H -0.28 0.15 -0.36 -0.55 8.34 7.29 2gakA1 PHE 321 HA 0.10 0.22 0.57 -0.75 4.62 4.76 2gakA1 PHE 321 HB2 0.02 0.09 0.09 -0.04 3.15 3.31 2gakA1 PHE 321 HB3 0.10 0.03 -0.20 -0.04 3.06 2.96 2gakA1 PHE 321 HD2 0.08 0.01 -0.36 -0.04 7.28 6.97 2gakA1 PHE 321 HE2 0.18 0.03 -0.17 -0.04 7.38 7.39 2gakA1 PHE 321 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2gakA1 LEU 322 H -0.66 0.47 0.15 -0.55 8.37 7.79 2gakA1 LEU 322 HA -0.02 0.10 0.34 -0.75 4.35 4.02 2gakA1 LEU 322 HB2 -0.60 0.07 0.08 -0.04 1.64 1.15 2gakA1 LEU 322 HB3 -1.09 -0.08 0.09 -0.04 1.64 0.52 2gakA1 LEU 322 HG -0.49 -0.00 -0.28 -0.04 1.64 0.83 2gakA1 LEU 322 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2gakA1 LEU 322 HD23 -0.90 -0.01 -0.10 -0.04 0.89 -0.16 2gakA1 TRP 323 H -0.44 0.19 -0.07 -0.55 7.97 7.09 2gakA1 TRP 323 HA 0.07 0.07 0.33 -0.75 4.62 4.33 2gakA1 TRP 323 HB2 0.10 0.10 -0.05 -0.04 3.23 3.33 2gakA1 TRP 323 HB3 -0.00 0.02 -0.10 -0.04 3.23 3.11 2gakA1 TRP 323 HD1 0.10 0.28 0.08 -0.04 7.22 7.63 2gakA1 TRP 323 HE1 0.04 -0.06 0.06 -0.04 10.20 10.19 2gakA1 TRP 323 HE3 0.02 0.03 -0.10 -0.04 7.59 7.49 2gakA1 TRP 323 HZ2 -0.05 -0.03 -0.00 -0.04 7.44 7.32 2gakA1 TRP 323 HZ3 -0.07 0.04 -0.11 -0.04 7.13 6.95 2gakA1 TRP 323 HH2 -0.06 0.01 -0.11 -0.04 7.19 6.99 2gakA1 ALA 324 H 0.26 0.05 -0.46 -0.55 8.40 7.70 2gakA1 ALA 324 HA 0.17 0.14 0.24 -0.75 4.34 4.14 2gakA1 ALA 324 HB3 0.26 0.03 -0.32 -0.04 1.41 1.33 2gakA1 THR 325 H 0.20 0.42 -0.43 -0.55 8.28 7.92 2gakA1 THR 325 HA 0.30 0.08 0.47 -0.75 4.39 4.48 2gakA1 THR 325 HB 0.18 0.09 0.16 -0.04 4.32 4.70 2gakA1 THR 325 HG23 0.09 0.05 -0.13 -0.04 1.22 1.18 2gakA1 ILE 326 H 0.13 0.58 -0.00 -0.55 8.25 8.41 2gakA1 ILE 326 HA 0.04 -0.00 0.39 -0.75 4.18 3.86 2gakA1 ILE 326 HB 0.26 0.06 0.08 -0.04 1.89 2.24 2gakA1 ILE 326 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 2gakA1 ILE 326 HG13 0.05 0.15 0.06 -0.04 1.21 1.43 2gakA1 ILE 326 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2gakA1 ILE 326 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 2gakA1 GLN 327 H 0.10 0.43 -0.48 -0.55 8.47 7.97 2gakA1 GLN 327 HA -0.01 0.01 0.31 -0.75 4.36 3.92 2gakA1 GLN 327 HB2 -0.04 -0.05 -0.02 -0.04 2.15 1.99 2gakA1 GLN 327 HB3 -0.07 0.19 -0.03 -0.04 2.02 2.06 2gakA1 GLN 327 HG2 -0.32 -0.03 -0.10 -0.04 2.40 1.91 2gakA1 GLN 327 HG3 -0.49 0.02 -0.09 -0.04 2.39 1.78 2gakA1 GLN 327 HE21 -1.01 0.49 0.27 -0.04 6.97 6.67 2gakA1 GLN 327 HE22 -3.14 -0.00 0.02 -0.04 7.69 4.53 2gakA1 ARG 328 H -0.09 0.39 -0.72 -0.55 8.46 7.49 2gakA1 ARG 328 HA -0.17 0.40 0.87 -0.75 4.34 4.68 2gakA1 ARG 328 HB2 -0.32 0.04 -0.03 -0.04 1.90 1.55 2gakA1 ARG 328 HB3 -0.38 -0.12 -0.03 -0.04 1.80 1.23 2gakA1 ARG 328 HG2 -0.50 0.21 -0.16 -0.04 1.67 1.18 2gakA1 ARG 328 HG3 -2.07 -0.11 -0.17 -0.04 1.67 -0.72 2gakA1 ARG 328 HD2 -0.20 0.15 -0.38 -0.04 3.22 2.75 2gakA1 ARG 328 HD3 -0.17 -0.04 -0.24 -0.04 3.22 2.73 2gakA1 ILE 329 H -0.06 0.39 -0.18 -0.55 8.25 7.85 2gakA1 ILE 329 HA -0.01 0.05 0.69 -0.75 4.18 4.15 2gakA1 ILE 329 HB -0.04 0.06 0.14 -0.04 1.89 2.00 2gakA1 ILE 329 HG12 0.01 -0.05 -0.04 -0.04 1.49 1.37 2gakA1 ILE 329 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 2gakA1 ILE 329 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.84 2gakA1 ILE 329 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 2gakA1 PRO 330 HA -0.06 0.06 0.37 -0.51 4.44 4.30 2gakA1 PRO 330 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 2gakA1 PRO 330 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 2gakA1 PRO 330 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2gakA1 PRO 330 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2gakA1 PRO 330 HD2 -0.01 0.01 0.22 -0.04 3.68 3.85 2gakA1 PRO 330 HD3 -0.01 0.26 0.34 -0.04 3.65 4.19 2gakA1 GLU 331 H -0.08 0.14 0.10 -0.55 8.60 8.21 2gakA1 GLU 331 HA -0.09 -0.02 0.29 -0.75 4.29 3.72 2gakA1 GLU 331 HB2 -0.02 0.34 0.28 -0.04 2.09 2.65 2gakA1 GLU 331 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2gakA1 GLU 331 HG2 -0.03 -0.04 -0.13 -0.04 2.34 2.10 2gakA1 GLU 331 HG3 -0.01 0.02 -0.33 -0.04 2.34 1.99 2gakA1 VAL 332 H -0.22 0.47 -0.51 -0.55 8.24 7.44 2gakA1 VAL 332 HA -1.10 0.03 0.52 -0.75 4.13 2.82 2gakA1 VAL 332 HB -0.18 0.17 0.09 -0.04 2.12 2.16 2gakA1 VAL 332 HG13 -0.15 0.01 -0.22 -0.04 0.97 0.57 2gakA1 VAL 332 HG23 -0.22 -0.01 -0.01 -0.04 0.95 0.68 2gakA1 PRO 333 HA -0.11 0.01 0.43 -0.51 4.44 4.25 2gakA1 PRO 333 HB2 -0.04 -0.12 -0.16 -0.04 2.28 1.91 2gakA1 PRO 333 HB3 -0.06 0.02 0.02 -0.04 2.02 1.95 2gakA1 PRO 333 HG2 -0.03 0.09 -0.03 -0.04 2.03 2.02 2gakA1 PRO 333 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 2gakA1 PRO 333 HD2 -0.40 0.03 0.18 -0.04 3.68 3.45 2gakA1 PRO 333 HD3 -1.02 0.23 0.32 -0.04 3.65 3.14 2gakA1 GLY 334 H -0.06 0.12 0.23 -0.55 8.43 8.18 2gakA1 GLY 334 HA2 -0.02 0.13 0.49 -0.51 4.01 4.10 2gakA1 GLY 334 HA3 -0.06 -0.03 0.58 -0.51 4.01 3.99 2gakA1 SER 335 H -0.10 0.25 -0.17 -0.55 8.46 7.89 2gakA1 SER 335 HA -0.37 0.10 0.58 -0.75 4.49 4.05 2gakA1 SER 335 HB2 -0.15 0.18 -0.11 -0.04 3.95 3.83 2gakA1 SER 335 HB3 -0.13 -0.08 -0.07 -0.04 3.93 3.62 2gakA1 PHE 336 H -0.26 0.64 0.32 -0.55 8.34 8.50 2gakA1 PHE 336 HA -0.22 0.11 0.85 -0.75 4.62 4.60 2gakA1 PHE 336 HB2 -0.13 0.04 -0.04 -0.04 3.15 2.98 2gakA1 PHE 336 HB3 -0.20 -0.04 0.10 -0.04 3.06 2.88 2gakA1 PHE 336 HD2 -0.03 0.04 -0.14 -0.04 7.28 7.11 2gakA1 PHE 336 HE2 0.04 -0.03 0.02 -0.04 7.38 7.37 2gakA1 PHE 336 HZ 0.04 0.03 0.09 -0.04 7.32 7.44 2gakA1 PRO 337 HA -0.10 0.05 0.42 -0.51 4.44 4.29 2gakA1 PRO 337 HB2 -0.33 -0.04 0.04 -0.04 2.28 1.91 2gakA1 PRO 337 HB3 -0.10 -0.04 0.12 -0.04 2.02 1.96 2gakA1 PRO 337 HG2 -0.52 0.01 0.07 -0.04 2.03 1.55 2gakA1 PRO 337 HG3 -0.22 0.04 0.05 -0.04 2.03 1.85 2gakA1 PRO 337 HD2 -1.56 0.11 0.20 -0.04 3.68 2.38 2gakA1 PRO 337 HD3 -0.34 0.21 0.19 -0.04 3.65 3.66 2gakA1 SER 338 H 0.02 0.07 0.18 -0.55 8.46 8.18 2gakA1 SER 338 HA 0.01 0.21 0.38 -0.75 4.49 4.34 2gakA1 SER 338 HB2 0.34 -0.05 0.08 -0.04 3.95 4.28 2gakA1 SER 338 HB3 0.14 0.22 0.16 -0.04 3.93 4.40 2gakA1 SER 339 H 0.15 -0.01 -0.29 -0.55 8.46 7.77 2gakA1 SER 339 HA 0.17 0.01 0.41 -0.75 4.49 4.32 2gakA1 SER 339 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 2gakA1 SER 339 HB3 0.38 0.07 0.03 -0.04 3.93 4.37 2gakA1 ASN 340 H 0.15 0.11 0.20 -0.55 8.53 8.45 2gakA1 ASN 340 HA 0.24 0.18 0.41 -0.75 4.76 4.83 2gakA1 ASN 340 HB2 0.09 -0.02 0.12 -0.04 2.88 3.03 2gakA1 ASN 340 HB3 0.11 -0.01 0.17 -0.04 2.79 3.02 2gakA1 ASN 340 HD21 0.05 0.02 0.06 -0.04 7.03 7.12 2gakA1 ASN 340 HD22 0.07 -0.02 0.07 -0.04 7.74 7.82 2gakA1 LYS 341 H 0.07 -0.00 -0.55 -0.55 8.42 7.39 2gakA1 LYS 341 HA -0.06 0.07 0.46 -0.75 4.32 4.04 2gakA1 LYS 341 HB2 -0.20 -0.03 -0.01 -0.04 1.87 1.59 2gakA1 LYS 341 HB3 -0.32 0.06 0.03 -0.04 1.79 1.52 2gakA1 LYS 341 HG2 -0.06 0.03 0.03 -0.04 1.46 1.42 2gakA1 LYS 341 HG3 -0.02 -0.09 -0.00 -0.04 1.46 1.31 2gakA1 LYS 341 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 2gakA1 LYS 341 HD3 -0.12 0.04 0.00 -0.04 1.68 1.57 2gakA1 LYS 341 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2gakA1 LYS 341 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2gakA1 TYR 342 H 0.19 0.43 -0.36 -0.55 8.29 8.00 2gakA1 TYR 342 HA -0.10 0.18 0.82 -0.75 4.56 4.71 2gakA1 TYR 342 HB2 0.03 0.26 -0.02 -0.04 3.06 3.29 2gakA1 TYR 342 HB3 -0.17 -0.01 0.11 -0.04 2.98 2.87 2gakA1 TYR 342 HD2 -0.10 0.08 -0.02 -0.04 7.15 7.07 2gakA1 TYR 342 HE2 -0.02 -0.05 -0.01 -0.04 6.85 6.73 2gakA1 ASP 343 H 0.12 0.18 -0.30 -0.55 8.40 7.85 2gakA1 ASP 343 HA 0.18 0.23 0.49 -0.75 4.63 4.78 2gakA1 ASP 343 HB2 0.12 0.05 0.13 -0.04 2.71 2.96 2gakA1 ASP 343 HB3 0.16 -0.10 0.09 -0.04 2.70 2.81 2gakA1 LEU 344 H 0.18 0.57 0.30 -0.55 8.37 8.88 2gakA1 LEU 344 HA 0.11 0.13 0.87 -0.75 4.35 4.71 2gakA1 LEU 344 HB2 0.24 0.04 0.22 -0.04 1.64 2.10 2gakA1 LEU 344 HB3 0.18 -0.07 -0.09 -0.04 1.64 1.63 2gakA1 LEU 344 HG 0.10 0.22 -0.12 -0.04 1.64 1.81 2gakA1 LEU 344 HD13 0.29 -0.00 0.00 -0.04 0.93 1.18 2gakA1 LEU 344 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 2gakA1 SER 345 H 0.12 0.15 0.09 -0.55 8.46 8.27 2gakA1 SER 345 HA 0.14 0.16 0.54 -0.75 4.49 4.58 2gakA1 SER 345 HB2 0.10 -0.03 0.18 -0.04 3.95 4.15 2gakA1 SER 345 HB3 0.09 0.13 0.09 -0.04 3.93 4.20 2gakA1 ASP 346 H 0.16 0.17 0.16 -0.55 8.40 8.34 2gakA1 ASP 346 HA 0.26 0.06 0.42 -0.75 4.63 4.61 2gakA1 ASP 346 HB2 0.26 0.11 0.09 -0.04 2.71 3.13 2gakA1 ASP 346 HB3 0.23 -0.02 0.11 -0.04 2.70 2.98 2gakA1 MET 347 H 0.22 -0.04 -0.14 -0.55 8.47 7.97 2gakA1 MET 347 HA 0.55 0.18 0.55 -0.75 4.52 5.04 2gakA1 MET 347 HB2 0.18 -0.09 0.07 -0.04 2.15 2.27 2gakA1 MET 347 HB3 0.25 0.09 0.00 -0.04 2.03 2.33 2gakA1 MET 347 HG2 0.25 -0.12 0.03 -0.04 2.63 2.75 2gakA1 MET 347 HG3 0.25 0.06 0.03 -0.04 2.56 2.87 2gakA1 MET 347 HE3 0.60 0.03 0.06 -0.04 2.10 2.75 2gakA1 ASN 348 H 0.20 -0.13 -0.25 -0.55 8.53 7.79 2gakA1 ASN 348 HA 0.15 0.17 0.59 -0.75 4.76 4.91 2gakA1 ASN 348 HB2 0.12 -0.26 0.12 -0.04 2.88 2.82 2gakA1 ASN 348 HB3 0.11 0.11 0.02 -0.04 2.79 2.98 2gakA1 ASN 348 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 2gakA1 ASN 348 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 2gakA1 ALA 349 H 0.25 0.27 -0.31 -0.55 8.40 8.06 2gakA1 ALA 349 HA 0.13 0.12 0.41 -0.75 4.34 4.25 2gakA1 ALA 349 HB3 0.21 -0.02 -0.18 -0.04 1.41 1.38 2gakA1 ILE 350 H 0.02 0.12 -0.01 -0.55 8.25 7.82 2gakA1 ILE 350 HA -0.41 0.30 0.74 -0.75 4.18 4.05 2gakA1 ILE 350 HB -0.27 0.06 0.04 -0.04 1.89 1.68 2gakA1 ILE 350 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 2gakA1 ILE 350 HG13 -0.01 -0.04 -0.31 -0.04 1.21 0.81 2gakA1 ILE 350 HG23 -0.69 0.02 -0.19 -0.04 0.93 0.04 2gakA1 ILE 350 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.66 2gakA1 ALA 351 H 0.18 0.02 -0.20 -0.55 8.40 7.85 2gakA1 ALA 351 HA 0.16 0.10 0.30 -0.75 4.34 4.14 2gakA1 ALA 351 HB3 0.17 0.00 -0.05 -0.04 1.41 1.50 2gakA1 ARG 352 H 0.33 0.18 -0.14 -0.55 8.46 8.28 2gakA1 ARG 352 HA 0.24 0.38 0.81 -0.75 4.34 5.02 2gakA1 ARG 352 HB2 0.13 -0.00 -0.45 -0.04 1.90 1.54 2gakA1 ARG 352 HB3 0.18 -0.10 -0.10 -0.04 1.80 1.74 2gakA1 ARG 352 HG2 0.01 -0.13 -0.25 -0.04 1.67 1.26 2gakA1 ARG 352 HG3 0.10 0.12 -0.38 -0.04 1.67 1.47 2gakA1 ARG 352 HD2 0.15 -0.08 -0.61 -0.04 3.22 2.64 2gakA1 ARG 352 HD3 0.20 0.21 -0.24 -0.04 3.22 3.34 2gakA1 PHE 353 H 0.20 0.71 0.32 -0.55 8.34 9.02 2gakA1 PHE 353 HA -0.49 0.13 0.68 -0.75 4.62 4.19 2gakA1 PHE 353 HB2 -0.24 0.04 0.03 -0.04 3.15 2.94 2gakA1 PHE 353 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.13 2gakA1 PHE 353 HD2 -0.05 -0.01 -0.07 -0.04 7.28 7.11 2gakA1 PHE 353 HE2 0.27 -0.01 -0.10 -0.04 7.38 7.50 2gakA1 PHE 353 HZ 0.25 -0.02 -0.12 -0.04 7.32 7.39 2gakA1 VAL 354 H -0.47 0.29 0.17 -0.55 8.24 7.69 2gakA1 VAL 354 HA -0.35 0.35 0.97 -0.75 4.13 4.35 2gakA1 VAL 354 HB 0.02 -0.03 -0.01 -0.04 2.12 2.07 2gakA1 VAL 354 HG13 -0.68 -0.00 -0.17 -0.04 0.97 0.08 2gakA1 VAL 354 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.57 2gakA1 LYS 355 H -0.57 0.24 0.20 -0.55 8.42 7.74 2gakA1 LYS 355 HA -1.08 0.21 0.87 -0.75 4.32 3.57 2gakA1 LYS 355 HB2 -0.34 -0.08 0.16 -0.04 1.87 1.57 2gakA1 LYS 355 HB3 -0.24 0.01 -0.11 -0.04 1.79 1.41 2gakA1 LYS 355 HG2 -0.96 0.09 -0.12 -0.04 1.46 0.42 2gakA1 LYS 355 HG3 -0.29 0.00 -0.15 -0.04 1.46 0.98 2gakA1 LYS 355 HD2 0.16 -0.16 -0.10 -0.04 1.69 1.55 2gakA1 LYS 355 HD3 -0.00 0.07 -0.17 -0.04 1.68 1.54 2gakA1 LYS 355 HE2 0.10 0.05 -0.11 -0.04 2.99 2.99 2gakA1 LYS 355 HE3 0.41 -0.01 -0.09 -0.04 2.99 3.26 2gakA1 TRP 356 H 0.46 0.24 0.12 -0.55 7.97 8.24 2gakA1 TRP 356 HA -0.16 0.28 0.98 -0.75 4.62 4.96 2gakA1 TRP 356 HB2 0.23 0.01 0.13 -0.04 3.23 3.56 2gakA1 TRP 356 HB3 -0.91 -0.05 0.04 -0.04 3.23 2.27 2gakA1 TRP 356 HD1 0.17 0.09 -0.08 -0.04 7.22 7.37 2gakA1 TRP 356 HE1 0.10 0.02 -0.09 -0.04 10.20 10.19 2gakA1 TRP 356 HE3 -0.25 -0.04 -0.02 -0.04 7.59 7.24 2gakA1 TRP 356 HZ2 0.13 -0.02 -0.05 -0.04 7.44 7.46 2gakA1 TRP 356 HZ3 0.12 0.07 -0.00 -0.04 7.13 7.28 2gakA1 TRP 356 HH2 0.14 -0.02 -0.02 -0.04 7.19 7.25 2gakA1 GLN 357 H -0.12 0.92 0.33 -0.55 8.47 9.06 2gakA1 GLN 357 HA -0.10 0.01 0.31 -0.75 4.36 3.84 2gakA1 GLN 357 HB2 -0.63 -0.03 0.05 -0.04 2.15 1.50 2gakA1 GLN 357 HB3 -0.21 -0.05 0.16 -0.04 2.02 1.88 2gakA1 GLN 357 HG2 -0.21 0.06 -0.21 -0.04 2.40 2.00 2gakA1 GLN 357 HG3 -0.69 0.01 -0.00 -0.04 2.39 1.66 2gakA1 GLN 357 HE21 -0.13 -0.00 -0.03 -0.04 6.97 6.77 2gakA1 GLN 357 HE22 -0.35 0.04 -0.03 -0.04 7.69 7.30 2gakA1 TYR 358 H -0.61 0.06 -0.19 -0.55 8.29 7.00 2gakA1 TYR 358 HA -0.07 0.16 0.49 -0.75 4.56 4.38 2gakA1 TYR 358 HB2 -0.28 0.06 0.10 -0.04 3.06 2.90 2gakA1 TYR 358 HB3 -0.11 -0.02 0.07 -0.04 2.98 2.87 2gakA1 TYR 358 HD2 -0.68 0.04 -0.14 -0.04 7.15 6.33 2gakA1 TYR 358 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.67 2gakA1 PHE 359 H 0.14 0.44 -0.32 -0.55 8.34 8.05 2gakA1 PHE 359 HA 0.09 0.21 0.93 -0.75 4.62 5.10 2gakA1 PHE 359 HB2 0.22 -0.03 0.10 -0.04 3.15 3.40 2gakA1 PHE 359 HB3 -0.16 -0.01 0.05 -0.04 3.06 2.90 2gakA1 PHE 359 HD2 0.17 0.01 0.04 -0.04 7.28 7.45 2gakA1 PHE 359 HE2 0.09 -0.00 -0.01 -0.04 7.38 7.42 2gakA1 PHE 359 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.30 2gakA1 GLU 360 H 0.23 0.18 -0.03 -0.55 8.60 8.44 2gakA1 GLU 360 HA 0.18 0.16 0.27 -0.75 4.29 4.15 2gakA1 GLU 360 HB2 0.13 0.07 0.02 -0.04 2.09 2.27 2gakA1 GLU 360 HB3 0.14 -0.08 -0.18 -0.04 1.99 1.83 2gakA1 GLU 360 HG2 0.33 0.09 -0.17 -0.04 2.34 2.55 2gakA1 GLU 360 HG3 0.31 0.22 -0.20 -0.04 2.34 2.63 2gakA1 GLY 361 H 0.01 0.50 0.21 -0.55 8.43 8.61 2gakA1 GLY 361 HA2 0.02 -0.00 0.26 -0.51 4.01 3.77 2gakA1 GLY 361 HA3 0.01 0.13 0.44 -0.51 4.01 4.09 2gakA1 ASP 362 H -0.00 0.21 0.05 -0.55 8.40 8.11 2gakA1 ASP 362 HA -0.02 0.07 0.54 -0.75 4.63 4.46 2gakA1 ASP 362 HB2 0.00 0.04 0.09 -0.04 2.71 2.79 2gakA1 ASP 362 HB3 0.00 0.03 0.11 -0.04 2.70 2.81 2gakA1 VAL 363 H -0.06 0.24 0.13 -0.55 8.24 8.01 2gakA1 VAL 363 HA -0.02 0.38 0.31 -0.75 4.13 4.06 2gakA1 VAL 363 HB 0.03 -0.08 0.06 -0.04 2.12 2.08 2gakA1 VAL 363 HG13 0.20 0.06 -0.14 -0.04 0.97 1.04 2gakA1 VAL 363 HG23 -0.27 0.03 -0.18 -0.04 0.95 0.49 2gakA1 SER 364 H 0.02 0.06 -0.18 -0.55 8.46 7.82 2gakA1 SER 364 HA 0.04 0.13 0.36 -0.75 4.49 4.27 2gakA1 SER 364 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 2gakA1 SER 364 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 2gakA1 ASN 365 H 0.02 0.31 -1.12 -0.55 8.53 7.20 2gakA1 ASN 365 HA 0.02 0.15 0.69 -0.75 4.76 4.87 2gakA1 ASN 365 HB2 0.01 -0.04 -0.24 -0.04 2.88 2.57 2gakA1 ASN 365 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 2gakA1 ASN 365 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 2gakA1 ASN 365 HD22 0.01 -0.04 0.04 -0.04 7.74 7.71 2gakA1 GLY 366 H 0.02 0.43 0.09 -0.55 8.43 8.42 2gakA1 GLY 366 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2gakA1 GLY 366 HA3 0.02 0.19 0.94 -0.51 4.01 4.65 2gakA1 ALA 367 H -0.00 0.26 -0.16 -0.55 8.40 7.96 2gakA1 ALA 367 HA -0.03 0.20 0.51 -0.75 4.34 4.26 2gakA1 ALA 367 HB3 -0.05 -0.01 -0.41 -0.04 1.41 0.90 2gakA1 PRO 368 HA -0.00 0.12 0.47 -0.51 4.44 4.51 2gakA1 PRO 368 HB2 -0.15 -0.01 0.04 -0.04 2.28 2.11 2gakA1 PRO 368 HB3 -0.16 0.01 0.11 -0.04 2.02 1.94 2gakA1 PRO 368 HG2 -1.51 -0.01 -0.03 -0.04 2.03 0.43 2gakA1 PRO 368 HG3 -0.58 -0.04 0.06 -0.04 2.03 1.44 2gakA1 PRO 368 HD2 -0.20 0.40 0.24 -0.04 3.68 4.07 2gakA1 PRO 368 HD3 -0.16 0.16 0.22 -0.04 3.65 3.84 2gakA1 TYR 369 H -0.38 0.22 -0.34 -0.55 8.29 7.24 2gakA1 TYR 369 HA -0.73 0.11 0.38 -0.75 4.56 3.57 2gakA1 TYR 369 HB2 -0.28 0.05 -0.02 -0.04 3.06 2.76 2gakA1 TYR 369 HB3 0.05 0.14 0.05 -0.04 2.98 3.18 2gakA1 TYR 369 HD2 0.20 0.13 -0.26 -0.04 7.15 7.18 2gakA1 TYR 369 HE2 0.13 0.02 -0.04 -0.04 6.85 6.91 2gakA1 PRO 370 HA -0.15 0.33 0.60 -0.51 4.44 4.72 2gakA1 PRO 370 HB2 -0.24 0.06 -0.01 -0.04 2.28 2.05 2gakA1 PRO 370 HB3 -0.21 0.00 0.14 -0.04 2.02 1.91 2gakA1 PRO 370 HG2 -1.04 0.04 0.07 -0.04 2.03 1.05 2gakA1 PRO 370 HG3 -0.70 -0.02 0.09 -0.04 2.03 1.35 2gakA1 PRO 370 HD2 -1.10 0.10 0.13 -0.04 3.68 2.76 2gakA1 PRO 370 HD3 -2.29 0.17 0.19 -0.04 3.65 1.68 2gakA1 PRO 371 HA 0.08 0.00 0.34 -0.51 4.44 4.35 2gakA1 PRO 371 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 2gakA1 PRO 371 HB3 0.05 0.04 0.00 -0.04 2.02 2.07 2gakA1 PRO 371 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2gakA1 PRO 371 HG3 0.02 0.04 -0.05 -0.04 2.03 1.99 2gakA1 PRO 371 HD2 -0.04 0.08 0.13 -0.04 3.68 3.82 2gakA1 PRO 371 HD3 -0.05 0.29 0.21 -0.04 3.65 4.06 2gakA1 CYS 372 H 0.08 0.09 0.05 -0.55 8.50 8.17 2gakA1 CYS 372 HA -0.02 0.05 0.39 -0.75 4.58 4.24 2gakA1 CYS 372 HB2 -0.20 0.04 -0.03 -0.04 2.97 2.73 2gakA1 CYS 372 HB3 -0.34 0.06 -0.07 -0.04 2.97 2.58 2gakA1 SER 373 H 0.01 0.07 0.09 -0.55 8.46 8.08 2gakA1 SER 373 HA -0.01 0.24 0.57 -0.75 4.49 4.53 2gakA1 SER 373 HB2 0.03 -0.21 -0.05 -0.04 3.95 3.67 2gakA1 SER 373 HB3 0.01 -0.04 0.06 -0.04 3.93 3.91 2gakA1 GLY 374 H -0.09 -0.09 -0.34 -0.55 8.43 7.37 2gakA1 GLY 374 HA2 -0.04 0.15 0.69 -0.51 4.01 4.30 2gakA1 GLY 374 HA3 -0.09 0.30 0.27 -0.51 4.01 3.99 2gakA1 VAL 375 H -0.17 0.46 0.22 -0.55 8.24 8.19 2gakA1 VAL 375 HA -0.13 0.22 0.84 -0.75 4.13 4.30 2gakA1 VAL 375 HB -0.04 0.04 0.06 -0.04 2.12 2.13 2gakA1 VAL 375 HG13 -0.04 0.02 -0.20 -0.04 0.97 0.71 2gakA1 VAL 375 HG23 -0.08 -0.01 -0.15 -0.04 0.95 0.68 2gakA1 HIS 376 H -0.01 0.19 0.12 -0.55 8.41 8.16 2gakA1 HIS 376 HA -0.15 0.30 0.80 -0.75 4.63 4.82 2gakA1 HIS 376 HB2 -0.05 0.03 0.05 -0.04 3.26 3.25 2gakA1 HIS 376 HB3 -0.07 -0.13 -0.17 -0.04 3.20 2.79 2gakA1 HIS 376 HD2 -0.17 0.03 -0.53 -0.04 6.97 6.26 2gakA1 HIS 376 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.68 2gakA1 VAL 377 H -0.06 0.78 0.19 -0.55 8.24 8.60 2gakA1 VAL 377 HA -0.01 0.13 0.79 -0.75 4.13 4.29 2gakA1 VAL 377 HB -0.08 0.03 0.08 -0.04 2.12 2.11 2gakA1 VAL 377 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2gakA1 VAL 377 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 2gakA1 ARG 378 H 0.01 0.21 0.09 -0.55 8.46 8.22 2gakA1 ARG 378 HA 0.05 0.07 0.34 -0.75 4.34 4.04 2gakA1 ARG 378 HB2 -0.00 0.12 -0.23 -0.04 1.90 1.75 2gakA1 ARG 378 HB3 0.08 0.03 0.26 -0.04 1.80 2.13 2gakA1 ARG 378 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 2gakA1 ARG 378 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.58 2gakA1 ARG 378 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 2gakA1 ARG 378 HD3 -0.13 0.02 0.00 -0.04 3.22 3.07 2gakA1 SER 379 H 0.03 0.07 -0.26 -0.55 8.46 7.75 2gakA1 SER 379 HA -0.03 -0.01 0.25 -0.75 4.49 3.95 2gakA1 SER 379 HB2 0.38 0.35 0.05 -0.04 3.95 4.69 2gakA1 SER 379 HB3 0.23 -0.14 0.17 -0.04 3.93 4.15 2gakA1 VAL 380 H -0.13 0.49 -0.67 -0.55 8.24 7.39 2gakA1 VAL 380 HA -0.64 0.22 0.95 -0.75 4.13 3.91 2gakA1 VAL 380 HB -0.31 0.09 0.09 -0.04 2.12 1.95 2gakA1 VAL 380 HG13 -0.55 0.00 -0.14 -0.04 0.97 0.24 2gakA1 VAL 380 HG23 -0.98 0.03 -0.05 -0.04 0.95 -0.09 2gakA1 CYS 381 H -0.46 0.59 0.32 -0.55 8.50 8.40 2gakA1 CYS 381 HA -0.46 0.08 0.56 -0.75 4.58 4.01 2gakA1 CYS 381 HB2 -0.29 -0.01 -0.02 -0.04 2.97 2.61 2gakA1 CYS 381 HB3 -0.49 0.02 0.21 -0.04 2.97 2.67 2gakA1 VAL 382 H -0.38 0.83 0.33 -0.55 8.24 8.47 2gakA1 VAL 382 HA -0.51 0.18 0.70 -0.75 4.13 3.75 2gakA1 VAL 382 HB -0.18 -0.03 0.23 -0.04 2.12 2.10 2gakA1 VAL 382 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.62 2gakA1 VAL 382 HG23 -0.18 0.00 -0.09 -0.04 0.95 0.64 2gakA1 PHE 383 H -0.98 0.58 0.15 -0.55 8.34 7.54 2gakA1 PHE 383 HA -0.17 -0.15 0.28 -0.75 4.62 3.82 2gakA1 PHE 383 HB2 -0.51 -0.01 -0.00 -0.04 3.15 2.59 2gakA1 PHE 383 HB3 -0.14 0.01 -0.05 -0.04 3.06 2.85 2gakA1 PHE 383 HD2 -1.17 -0.09 -0.15 -0.04 7.28 5.83 2gakA1 PHE 383 HE2 -0.21 -0.07 -0.24 -0.04 7.38 6.81 2gakA1 PHE 383 HZ -0.18 0.08 -0.08 -0.04 7.32 7.11 2gakA1 GLY 384 H 0.11 0.02 0.13 -0.55 8.43 8.15 2gakA1 GLY 384 HA2 0.07 0.23 0.80 -0.51 4.01 4.60 2gakA1 GLY 384 HA3 0.03 0.16 0.12 -0.51 4.01 3.81 2gakA1 ALA 385 H 0.06 0.22 0.08 -0.55 8.40 8.22 2gakA1 ALA 385 HA 0.06 0.11 0.30 -0.75 4.34 4.06 2gakA1 ALA 385 HB3 0.03 0.02 -0.02 -0.04 1.41 1.39 2gakA1 GLY 386 H 0.02 0.07 -0.36 -0.55 8.43 7.62 2gakA1 GLY 386 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 2gakA1 GLY 386 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2gakA1 ASP 387 H 0.05 0.35 -0.37 -0.55 8.40 7.89 2gakA1 ASP 387 HA 0.07 0.19 0.58 -0.75 4.63 4.72 2gakA1 ASP 387 HB2 0.10 0.10 0.07 -0.04 2.71 2.94 2gakA1 ASP 387 HB3 0.10 0.09 0.03 -0.04 2.70 2.87 2gakA1 LEU 388 H 0.02 0.27 -0.29 -0.55 8.37 7.82 2gakA1 LEU 388 HA -0.06 0.06 0.30 -0.75 4.35 3.89 2gakA1 LEU 388 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 2gakA1 LEU 388 HB3 -0.05 0.05 -0.09 -0.04 1.64 1.52 2gakA1 LEU 388 HG 0.04 -0.06 0.04 -0.04 1.64 1.61 2gakA1 LEU 388 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 2gakA1 LEU 388 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 2gakA1 SER 389 H 0.01 0.16 -0.14 -0.55 8.46 7.94 2gakA1 SER 389 HA -0.05 0.22 0.39 -0.75 4.49 4.30 2gakA1 SER 389 HB2 0.00 0.00 0.00 -0.04 3.95 3.92 2gakA1 SER 389 HB3 0.07 -0.09 0.03 -0.04 3.93 3.90 2gakA1 TRP 390 H 0.22 0.09 -0.19 -0.55 7.97 7.54 2gakA1 TRP 390 HA -0.06 0.09 0.38 -0.75 4.62 4.27 2gakA1 TRP 390 HB2 -0.01 -0.04 0.08 -0.04 3.23 3.23 2gakA1 TRP 390 HB3 -0.03 0.04 0.04 -0.04 3.23 3.24 2gakA1 TRP 390 HD1 0.01 -0.02 0.01 -0.04 7.22 7.18 2gakA1 TRP 390 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.16 2gakA1 TRP 390 HE3 -0.10 0.02 -0.29 -0.04 7.59 7.18 2gakA1 TRP 390 HZ2 0.10 0.02 -0.01 -0.04 7.44 7.51 2gakA1 TRP 390 HZ3 0.26 -0.03 -0.04 -0.04 7.13 7.27 2gakA1 TRP 390 HH2 0.31 0.22 0.13 -0.04 7.19 7.81 2gakA1 MET 391 H 0.09 0.30 -0.21 -0.55 8.47 8.10 2gakA1 MET 391 HA -0.45 -0.02 0.37 -0.75 4.52 3.67 2gakA1 MET 391 HB2 -0.16 0.03 0.05 -0.04 2.15 2.03 2gakA1 MET 391 HB3 -0.15 0.08 0.11 -0.04 2.03 2.02 2gakA1 MET 391 HG2 -0.26 0.08 -0.26 -0.04 2.63 2.16 2gakA1 MET 391 HG3 -0.39 -0.08 -0.08 -0.04 2.56 1.97 2gakA1 MET 391 HE3 -1.30 -0.03 -0.21 -0.04 2.10 0.52 2gakA1 LEU 392 H -0.15 0.60 -0.09 -0.55 8.37 8.19 2gakA1 LEU 392 HA -0.13 0.07 0.39 -0.75 4.35 3.93 2gakA1 LEU 392 HB2 -0.15 0.14 0.10 -0.04 1.64 1.69 2gakA1 LEU 392 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.50 2gakA1 LEU 392 HG -0.12 -0.03 0.04 -0.04 1.64 1.49 2gakA1 LEU 392 HD13 -0.34 -0.03 -0.03 -0.04 0.93 0.49 2gakA1 LEU 392 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 2gakA1 ARG 393 H -0.33 0.28 -0.58 -0.55 8.46 7.28 2gakA1 ARG 393 HA -0.20 0.09 0.67 -0.75 4.34 4.16 2gakA1 ARG 393 HB2 -0.55 0.15 0.12 -0.04 1.90 1.58 2gakA1 ARG 393 HB3 -0.34 -0.10 0.11 -0.04 1.80 1.44 2gakA1 ARG 393 HG2 -0.16 -0.02 -0.01 -0.04 1.67 1.44 2gakA1 ARG 393 HG3 -0.19 0.15 0.01 -0.04 1.67 1.60 2gakA1 ARG 393 HD2 -0.19 -0.04 0.02 -0.04 3.22 2.97 2gakA1 ARG 393 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.01 2gakA1 GLN 394 H -0.36 0.50 -0.19 -0.55 8.47 7.87 2gakA1 GLN 394 HA -0.28 0.05 0.59 -0.75 4.36 3.97 2gakA1 GLN 394 HB2 -0.21 0.07 0.07 -0.04 2.15 2.05 2gakA1 GLN 394 HB3 0.08 -0.12 0.14 -0.04 2.02 2.07 2gakA1 GLN 394 HG2 -0.79 0.15 0.15 -0.04 2.40 1.88 2gakA1 GLN 394 HG3 -0.71 -0.12 0.03 -0.04 2.39 1.55 2gakA1 GLN 394 HE21 -1.71 -0.07 -0.08 -0.04 6.97 5.07 2gakA1 GLN 394 HE22 -1.88 0.43 0.00 -0.04 7.69 6.20 2gakA1 HIS 395 H -0.03 0.09 0.13 -0.55 8.41 8.05 2gakA1 HIS 395 HA -0.10 0.26 0.66 -0.75 4.63 4.69 2gakA1 HIS 395 HB2 -0.10 -0.02 0.09 -0.04 3.26 3.19 2gakA1 HIS 395 HB3 -0.11 -0.02 0.04 -0.04 3.20 3.07 2gakA1 HIS 395 HD2 -0.08 -0.05 -0.04 -0.04 6.97 6.75 2gakA1 HIS 395 HE1 -0.36 0.40 -0.23 -0.04 7.75 7.52 2gakA1 HIS 396 H 0.27 -0.04 -0.24 -0.55 8.41 7.86 2gakA1 HIS 396 HA -0.00 0.11 0.38 -0.75 4.63 4.36 2gakA1 HIS 396 HB2 0.19 -0.02 -0.15 -0.04 3.26 3.24 2gakA1 HIS 396 HB3 0.20 -0.00 -0.21 -0.04 3.20 3.15 2gakA1 HIS 396 HD2 0.22 -0.28 -0.56 -0.04 6.97 6.31 2gakA1 HIS 396 HE1 0.38 -0.06 0.09 -0.04 7.75 8.11 2gakA1 LEU 397 H 0.16 0.61 0.24 -0.55 8.37 8.84 2gakA1 LEU 397 HA -0.06 0.09 0.52 -0.75 4.35 4.14 2gakA1 LEU 397 HB2 0.36 0.04 0.15 -0.04 1.64 2.15 2gakA1 LEU 397 HB3 0.10 -0.08 0.03 -0.04 1.64 1.66 2gakA1 LEU 397 HG 0.04 0.14 0.03 -0.04 1.64 1.81 2gakA1 LEU 397 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2gakA1 LEU 397 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2gakA1 PHE 398 H 0.33 0.31 0.11 -0.55 8.34 8.54 2gakA1 PHE 398 HA 0.10 0.14 0.94 -0.75 4.62 5.05 2gakA1 PHE 398 HB2 0.05 0.09 0.05 -0.04 3.15 3.30 2gakA1 PHE 398 HB3 0.06 -0.06 0.01 -0.04 3.06 3.03 2gakA1 PHE 398 HD2 0.01 -0.06 -0.33 -0.04 7.28 6.86 2gakA1 PHE 398 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 2gakA1 PHE 398 HZ 0.10 0.04 -0.10 -0.04 7.32 7.32 2gakA1 ALA 399 H 0.41 0.62 0.32 -0.55 8.40 9.21 2gakA1 ALA 399 HA 0.33 0.18 0.96 -0.75 4.34 5.05 2gakA1 ALA 399 HB3 0.42 0.01 -0.07 -0.04 1.41 1.73 2gakA1 ASN 400 H 0.26 0.70 0.32 -0.55 8.53 9.26 2gakA1 ASN 400 HA 0.14 0.11 0.69 -0.75 4.76 4.95 2gakA1 ASN 400 HB2 -0.00 0.02 -0.22 -0.04 2.88 2.64 2gakA1 ASN 400 HB3 -0.03 0.01 -0.07 -0.04 2.79 2.65 2gakA1 ASN 400 HD21 -0.01 -0.09 -0.08 -0.04 7.03 6.82 2gakA1 ASN 400 HD22 -0.01 0.01 -0.25 -0.04 7.74 7.45 2gakA1 LYS 401 H -0.77 0.38 0.27 -0.55 8.42 7.75 2gakA1 LYS 401 HA -0.06 0.15 0.47 -0.75 4.32 4.12 2gakA1 LYS 401 HB2 -0.29 -0.02 -0.05 -0.04 1.87 1.47 2gakA1 LYS 401 HB3 -0.09 0.03 0.09 -0.04 1.79 1.78 2gakA1 LYS 401 HG2 -0.11 -0.03 -0.04 -0.04 1.46 1.23 2gakA1 LYS 401 HG3 -0.30 0.03 -0.14 -0.04 1.46 1.01 2gakA1 LYS 401 HD2 -0.18 0.03 -0.11 -0.04 1.69 1.38 2gakA1 LYS 401 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.49 2gakA1 LYS 401 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.80 2gakA1 LYS 401 HE3 -0.22 0.01 -0.06 -0.04 2.99 2.68 2gakA1 PHE 402 H 0.17 0.53 0.34 -0.55 8.34 8.83 2gakA1 PHE 402 HA 0.04 0.11 0.83 -0.75 4.62 4.85 2gakA1 PHE 402 HB2 0.09 0.17 -0.07 -0.04 3.15 3.31 2gakA1 PHE 402 HB3 -0.01 -0.11 -0.06 -0.04 3.06 2.84 2gakA1 PHE 402 HD2 0.14 0.02 -0.18 -0.04 7.28 7.23 2gakA1 PHE 402 HE2 0.14 0.03 -0.24 -0.04 7.38 7.26 2gakA1 PHE 402 HZ -0.07 0.06 -0.21 -0.04 7.32 7.07 2gakA1 ASP 403 H 0.13 0.27 0.05 -0.55 8.40 8.31 2gakA1 ASP 403 HA 0.04 0.12 0.61 -0.75 4.63 4.65 2gakA1 ASP 403 HB2 -0.00 0.18 -0.26 -0.04 2.71 2.58 2gakA1 ASP 403 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.67 2gakA1 MET 404 H -0.00 0.23 0.10 -0.55 8.47 8.24 2gakA1 MET 404 HA -0.01 0.07 0.32 -0.75 4.52 4.14 2gakA1 MET 404 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.11 2gakA1 MET 404 HB3 -0.06 0.10 0.13 -0.04 2.03 2.16 2gakA1 MET 404 HG2 -0.06 -0.01 0.02 -0.04 2.63 2.54 2gakA1 MET 404 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 2gakA1 MET 404 HE3 0.02 -0.00 -0.16 -0.04 2.10 1.91 2gakA1 ASP 405 H -0.01 -0.04 -0.57 -0.55 8.40 7.24 2gakA1 ASP 405 HA -0.02 0.26 0.69 -0.75 4.63 4.81 2gakA1 ASP 405 HB2 -0.01 -0.05 -0.03 -0.04 2.71 2.57 2gakA1 ASP 405 HB3 -0.01 0.09 0.07 -0.04 2.70 2.81 2gakA1 VAL 406 H 0.01 0.18 -0.24 -0.55 8.24 7.64 2gakA1 VAL 406 HA 0.02 0.22 0.82 -0.75 4.13 4.43 2gakA1 VAL 406 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2gakA1 VAL 406 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2gakA1 VAL 406 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.75 2gakA1 ASP 407 H 0.04 0.44 0.10 -0.55 8.40 8.43 2gakA1 ASP 407 HA 0.10 0.22 0.61 -0.75 4.63 4.80 2gakA1 ASP 407 HB2 0.06 0.18 -0.12 -0.04 2.71 2.78 2gakA1 ASP 407 HB3 0.08 0.13 0.25 -0.04 2.70 3.12 2gakA1 PRO 408 HA -0.07 0.02 0.49 -0.51 4.44 4.37 2gakA1 PRO 408 HB2 -0.32 0.05 -0.00 -0.04 2.28 1.97 2gakA1 PRO 408 HB3 -0.13 0.04 0.13 -0.04 2.02 2.02 2gakA1 PRO 408 HG2 0.21 0.13 0.05 -0.04 2.03 2.38 2gakA1 PRO 408 HG3 -0.00 0.46 0.18 -0.04 2.03 2.63 2gakA1 PRO 408 HD2 0.04 0.10 0.12 -0.04 3.68 3.90 2gakA1 PRO 408 HD3 0.13 0.23 -0.17 -0.04 3.65 3.80 2gakA1 PHE 409 H -0.05 0.17 -0.25 -0.55 8.34 7.66 2gakA1 PHE 409 HA -0.03 0.13 0.47 -0.75 4.62 4.43 2gakA1 PHE 409 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.03 2gakA1 PHE 409 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.97 2gakA1 PHE 409 HD2 -0.12 -0.01 0.00 -0.04 7.28 7.11 2gakA1 PHE 409 HE2 -0.44 0.07 -0.04 -0.04 7.38 6.94 2gakA1 PHE 409 HZ -0.30 0.08 -0.04 -0.04 7.32 7.02 2gakA1 ALA 410 H 0.10 0.25 -0.36 -0.55 8.40 7.85 2gakA1 ALA 410 HA 0.09 0.04 0.26 -0.75 4.34 3.98 2gakA1 ALA 410 HB3 0.20 0.00 -0.23 -0.04 1.41 1.34 2gakA1 ILE 411 H -0.05 0.15 -0.31 -0.55 8.25 7.49 2gakA1 ILE 411 HA -0.66 0.14 0.37 -0.75 4.18 3.28 2gakA1 ILE 411 HB -0.22 0.09 0.09 -0.04 1.89 1.81 2gakA1 ILE 411 HG12 -0.49 0.09 -0.09 -0.04 1.49 0.96 2gakA1 ILE 411 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.07 2gakA1 ILE 411 HG23 -0.74 0.02 -0.13 -0.04 0.93 0.03 2gakA1 ILE 411 HD13 -0.06 -0.03 -0.13 -0.04 0.88 0.62 2gakA1 GLN 412 H -0.11 0.47 -0.05 -0.55 8.47 8.23 2gakA1 GLN 412 HA -0.09 0.08 0.38 -0.75 4.36 3.98 2gakA1 GLN 412 HB2 -0.09 0.08 0.10 -0.04 2.15 2.20 2gakA1 GLN 412 HB3 0.03 -0.07 0.14 -0.04 2.02 2.07 2gakA1 GLN 412 HG2 0.03 0.01 -0.06 -0.04 2.40 2.34 2gakA1 GLN 412 HG3 0.04 -0.02 -0.24 -0.04 2.39 2.12 2gakA1 GLN 412 HE21 -0.04 0.06 0.01 -0.04 6.97 6.95 2gakA1 GLN 412 HE22 -0.07 -0.02 0.01 -0.04 7.69 7.57 2gakA1 CYS 413 H 0.02 0.58 -0.13 -0.55 8.50 8.42 2gakA1 CYS 413 HA 0.02 -0.01 0.42 -0.75 4.58 4.26 2gakA1 CYS 413 HB2 0.01 0.14 0.10 -0.04 2.97 3.19 2gakA1 CYS 413 HB3 -0.01 0.02 -0.02 -0.04 2.97 2.92 2gakA1 LEU 414 H -0.07 0.34 -0.30 -0.55 8.37 7.80 2gakA1 LEU 414 HA 0.02 0.04 0.42 -0.75 4.35 4.08 2gakA1 LEU 414 HB2 -0.06 0.01 0.10 -0.04 1.64 1.65 2gakA1 LEU 414 HB3 -0.24 0.05 0.14 -0.04 1.64 1.55 2gakA1 LEU 414 HG 0.17 0.07 -0.13 -0.04 1.64 1.71 2gakA1 LEU 414 HD13 0.04 -0.02 0.03 -0.04 0.93 0.93 2gakA1 LEU 414 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.67 2gakA1 ASP 415 H -0.09 0.66 -0.09 -0.55 8.40 8.33 2gakA1 ASP 415 HA 0.20 0.06 0.36 -0.75 4.63 4.49 2gakA1 ASP 415 HB2 -0.07 0.16 0.12 -0.04 2.71 2.88 2gakA1 ASP 415 HB3 -0.01 -0.00 0.15 -0.04 2.70 2.80 2gakA1 GLU 416 H 0.02 0.63 -0.06 -0.55 8.60 8.63 2gakA1 GLU 416 HA -0.00 0.01 0.45 -0.75 4.29 3.99 2gakA1 GLU 416 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2gakA1 GLU 416 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 2gakA1 GLU 416 HG2 0.00 -0.13 0.07 -0.04 2.34 2.24 2gakA1 GLU 416 HG3 0.01 0.47 0.13 -0.04 2.34 2.90 2gakA1 HIS 417 H 0.11 0.50 -0.19 -0.55 8.41 8.29 2gakA1 HIS 417 HA -0.02 -0.04 0.43 -0.75 4.63 4.23 2gakA1 HIS 417 HB2 -0.02 -0.05 0.12 -0.04 3.26 3.27 2gakA1 HIS 417 HB3 -0.02 0.18 0.21 -0.04 3.20 3.52 2gakA1 HIS 417 HD2 -0.03 -0.07 0.00 -0.04 6.97 6.83 2gakA1 HIS 417 HE1 -0.05 0.08 -0.04 -0.04 7.75 7.70 2gakA1 LEU 418 H 0.05 0.67 -0.10 -0.55 8.37 8.44 2gakA1 LEU 418 HA -0.20 -0.01 0.40 -0.75 4.35 3.78 2gakA1 LEU 418 HB2 -0.01 0.11 0.07 -0.04 1.64 1.78 2gakA1 LEU 418 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 2gakA1 LEU 418 HG 0.11 0.12 -0.04 -0.04 1.64 1.79 2gakA1 LEU 418 HD13 -0.03 0.02 -0.30 -0.04 0.93 0.58 2gakA1 LEU 418 HD23 -0.03 -0.02 -0.36 -0.04 0.89 0.45 2gakA1 ARG 419 H -0.05 0.52 -0.12 -0.55 8.46 8.26 2gakA1 ARG 419 HA -0.08 0.05 0.47 -0.75 4.34 4.03 2gakA1 ARG 419 HB2 -0.06 0.07 0.16 -0.04 1.90 2.03 2gakA1 ARG 419 HB3 -0.04 0.01 0.25 -0.04 1.80 1.97 2gakA1 ARG 419 HG2 -0.06 0.06 0.08 -0.04 1.67 1.70 2gakA1 ARG 419 HG3 -0.06 -0.13 -0.14 -0.04 1.67 1.30 2gakA1 ARG 419 HD2 -0.08 0.13 0.02 -0.04 3.22 3.24 2gakA1 ARG 419 HD3 -0.07 -0.15 0.10 -0.04 3.22 3.05 2gakA1 ARG 420 H -0.07 0.67 -0.02 -0.55 8.46 8.49 2gakA1 ARG 420 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 2gakA1 ARG 420 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.91 2gakA1 ARG 420 HB3 -0.08 0.13 0.20 -0.04 1.80 2.01 2gakA1 ARG 420 HG2 -0.07 0.03 -0.26 -0.04 1.67 1.33 2gakA1 ARG 420 HG3 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2gakA1 ARG 420 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2gakA1 ARG 420 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2gakA1 LYS 421 H -0.21 0.63 -0.15 -0.55 8.42 8.13 2gakA1 LYS 421 HA -0.14 -0.03 0.41 -0.75 4.32 3.81 2gakA1 LYS 421 HB2 -0.48 0.12 0.15 -0.04 1.87 1.63 2gakA1 LYS 421 HB3 -0.24 0.06 0.15 -0.04 1.79 1.72 2gakA1 LYS 421 HG2 -0.12 -0.05 -0.06 -0.04 1.46 1.19 2gakA1 LYS 421 HG3 -0.14 -0.04 0.06 -0.04 1.46 1.30 2gakA1 LYS 421 HD2 -0.30 0.02 -0.02 -0.04 1.69 1.36 2gakA1 LYS 421 HD3 -0.16 -0.04 -0.01 -0.04 1.68 1.43 2gakA1 LYS 421 HE2 -0.02 0.07 0.02 -0.04 2.99 3.02 2gakA1 LYS 421 HE3 -0.06 -0.07 0.01 -0.04 2.99 2.83 2gakA1 ALA 422 H -0.11 0.58 -0.20 -0.55 8.40 8.12 2gakA1 ALA 422 HA -0.07 -0.06 0.50 -0.75 4.34 3.96 2gakA1 ALA 422 HB3 -0.07 -0.01 0.17 -0.04 1.41 1.45 2gakA1 LEU 423 H -0.07 0.50 -0.09 -0.55 8.37 8.17 2gakA1 LEU 423 HA -0.04 0.03 0.51 -0.75 4.35 4.09 2gakA1 LEU 423 HB2 -0.05 0.05 0.07 -0.04 1.64 1.67 2gakA1 LEU 423 HB3 -0.04 -0.10 0.06 -0.04 1.64 1.52 2gakA1 LEU 423 HG -0.06 0.32 0.07 -0.04 1.64 1.93 2gakA1 LEU 423 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 2gakA1 LEU 423 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2gakA1 GLU 424 H -0.05 0.33 -0.44 -0.55 8.60 7.89 2gakA1 GLU 424 HA -0.03 -0.00 0.17 -0.75 4.29 3.67 2gakA1 GLU 424 HB2 -0.05 0.15 0.08 -0.04 2.09 2.24 2gakA1 GLU 424 HB3 -0.03 -0.10 0.07 -0.04 1.99 1.88 2gakA1 GLU 424 HG2 -0.04 -0.10 0.01 -0.04 2.34 2.17 2gakA1 GLU 424 HG3 -0.06 0.44 0.18 -0.04 2.34 2.85