REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ktn_1_A DATA FIRST_RESID 2 DATA SEQUENCE IXLXXCAILX KPLGNNGYLC XVXKECMPSC N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 4.171 4.170 0.001 0.000 0.288 2 I C 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.300 61.300 0.000 0.000 1.566 2 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 8 A N 2.383 125.234 122.820 0.051 0.000 2.248 8 A HA -0.040 4.473 4.320 0.041 -0.168 0.210 8 A C 0.376 177.979 177.584 0.032 0.000 1.174 8 A CA 2.069 54.129 52.037 0.038 0.000 0.750 8 A CB -0.352 18.663 19.000 0.025 0.000 0.780 8 A HN 0.309 8.484 8.150 0.042 0.000 0.478 9 I N -3.239 117.353 120.570 0.037 0.000 2.480 9 I HA -0.141 4.036 4.170 0.011 0.000 0.251 9 I C 0.888 177.007 176.117 0.003 0.000 1.124 9 I CA 0.893 62.203 61.300 0.018 0.000 1.444 9 I CB -0.191 37.819 38.000 0.016 0.000 1.098 9 I HN -0.437 7.781 8.210 0.052 0.023 0.428 13 P HA 0.059 4.484 4.420 0.008 0.000 0.271 13 P C -0.608 176.697 177.300 0.009 0.000 1.218 13 P CA -0.373 62.731 63.100 0.007 0.000 0.780 13 P CB 0.449 32.152 31.700 0.004 0.000 0.901 14 L N -3.590 117.638 121.223 0.009 0.000 6.998 14 L HA -0.304 4.041 4.340 0.009 0.000 0.153 14 L C -0.853 176.024 176.870 0.013 0.000 1.261 14 L CA 0.540 55.386 54.840 0.009 0.000 1.569 14 L CB -0.781 41.282 42.059 0.007 0.000 2.621 14 L HN -0.103 8.132 8.230 0.008 0.000 1.065 15 G N -1.356 107.451 108.800 0.012 0.000 2.663 15 G HA2 -0.017 3.955 3.960 0.020 0.000 0.320 15 G HA3 -0.017 3.952 3.960 0.014 0.000 0.320 15 G C -1.406 173.504 174.900 0.016 0.000 0.937 15 G CA 0.060 45.169 45.100 0.016 0.000 1.332 15 G HN 0.194 8.490 8.290 0.010 0.000 0.461 16 N N 3.187 121.898 118.700 0.018 0.000 2.238 16 N HA 0.033 4.781 4.740 0.013 0.000 0.235 16 N C -0.948 174.576 175.510 0.022 0.000 1.209 16 N CA -0.148 52.911 53.050 0.015 0.000 0.879 16 N CB 1.342 39.835 38.487 0.009 0.000 1.136 16 N HN 0.074 8.467 8.380 0.022 0.000 0.517 17 N N -1.623 117.098 118.700 0.035 0.000 2.629 17 N HA -0.049 4.719 4.740 0.047 0.000 0.378 17 N C -1.103 174.447 175.510 0.067 0.000 0.561 17 N CA 1.063 54.145 53.050 0.054 0.000 1.801 17 N CB -0.043 38.483 38.487 0.064 0.000 1.139 17 N HN -0.214 8.121 8.380 0.033 0.065 1.927 18 G N 0.029 108.880 108.800 0.085 0.000 2.148 18 G HA2 -0.279 3.714 3.960 0.054 0.000 0.157 18 G HA3 -0.279 3.710 3.960 0.048 0.000 0.157 18 G C -1.238 173.717 174.900 0.093 0.000 1.012 18 G CA -0.220 44.922 45.100 0.070 0.000 0.677 18 G HN 0.073 8.420 8.290 0.095 0.000 0.506 19 Y N -0.438 119.862 120.300 -0.000 0.000 2.151 19 Y HA -0.307 4.243 4.550 -0.000 0.000 0.367 19 Y C 0.922 176.822 175.900 -0.000 0.000 1.247 19 Y CA 0.431 58.531 58.100 -0.000 0.000 1.655 19 Y CB 0.671 39.131 38.460 -0.000 0.000 1.401 19 Y HN -0.416 8.063 8.280 0.249 -0.050 0.725 20 L N 2.953 124.029 121.223 -0.246 0.000 2.912 20 L HA -0.055 4.214 4.340 -0.118 0.000 0.246 20 L C -1.372 175.533 176.870 0.057 0.000 1.371 20 L CA -0.111 54.654 54.840 -0.124 0.000 1.196 20 L CB -1.957 39.967 42.059 -0.225 0.000 1.596 20 L HN 0.309 7.964 8.230 -0.958 0.000 0.429 26 E N 0.299 120.504 120.200 0.009 0.000 2.086 26 E HA -0.262 4.093 4.350 0.009 0.000 0.200 26 E C 0.364 176.969 176.600 0.009 0.000 1.012 26 E CA 2.189 58.595 56.400 0.010 0.000 0.812 26 E CB 0.088 29.796 29.700 0.014 0.000 0.743 26 E HN 0.396 8.762 8.360 0.010 0.000 0.453 27 C N -3.141 116.165 119.300 0.009 0.000 3.580 27 C HA 0.221 4.686 4.460 0.008 0.000 0.337 27 C C -0.401 174.593 174.990 0.006 0.000 1.412 27 C CA -0.306 58.717 59.018 0.008 0.000 1.797 27 C CB 0.732 28.477 27.740 0.009 0.000 2.470 27 C HN -0.048 8.188 8.230 0.010 0.000 0.691 28 M N 1.518 121.121 119.600 0.006 0.000 2.093 28 M HA 0.362 4.844 4.480 0.004 0.000 0.297 28 M C -1.809 174.494 176.300 0.005 0.000 0.938 28 M CA -3.155 52.148 55.300 0.005 0.000 0.920 28 M CB 2.595 35.197 32.600 0.005 0.000 1.517 28 M HN -0.568 7.727 8.290 0.007 0.000 0.427 29 P HA 0.114 4.536 4.420 0.004 0.000 0.230 29 P C -0.695 176.607 177.300 0.003 0.000 1.158 29 P CA 0.913 64.015 63.100 0.003 0.000 0.769 29 P CB 0.137 31.838 31.700 0.003 0.000 0.807 30 S N -3.539 112.163 115.700 0.003 0.000 2.727 30 S HA -0.147 4.324 4.470 0.002 0.000 0.226 30 S C -0.261 174.341 174.600 0.003 0.000 0.963 30 S CA 0.590 58.791 58.200 0.003 0.000 0.950 30 S CB -0.293 62.909 63.200 0.002 0.000 0.779 30 S HN -0.233 8.014 8.310 0.003 0.065 0.532 31 C N 2.255 121.558 119.300 0.004 0.000 2.576 31 C HA -0.037 4.426 4.460 0.004 0.000 0.401 31 C C -0.954 174.038 174.990 0.004 0.000 1.314 31 C CA 1.856 60.876 59.018 0.004 0.000 1.855 31 C CB -0.978 26.765 27.740 0.005 0.000 2.537 31 C HN -0.618 7.482 8.230 0.004 0.133 0.578 32 N N 0.000 118.702 118.700 0.003 0.000 1.763 32 N HA 0.000 4.742 4.740 0.003 0.000 0.220 32 N CA 0.000 53.052 53.050 0.003 0.000 0.885 32 N CB 0.000 38.489 38.487 0.002 0.000 1.341 32 N HN 0.000 8.382 8.380 0.004 0.000 0.667