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 1r02_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPLPDccRQK TcScRLYELL HGAGNHAAGI LTL 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 1 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 P HA -0.102 4.320 4.420 0.004 0.000 0.220 2 P C -1.097 176.206 177.300 0.005 0.000 1.144 2 P CA 0.717 63.819 63.100 0.004 0.000 0.800 2 P CB 0.138 31.840 31.700 0.003 0.000 0.772 3 L N -4.340 116.886 121.223 0.005 0.000 0.587 3 L HA -0.266 4.077 4.340 0.005 0.000 0.356 3 L C -1.921 174.953 176.870 0.006 0.000 0.984 3 L CA -0.802 54.042 54.840 0.006 0.000 1.223 3 L CB -0.929 41.134 42.059 0.007 0.000 0.012 3 L HN -0.723 7.463 8.230 0.004 0.047 0.092 4 P HA -0.134 4.290 4.420 0.006 0.000 0.259 4 P C -1.258 176.047 177.300 0.008 0.000 1.163 4 P CA 0.165 63.270 63.100 0.007 0.000 0.760 4 P CB 0.246 31.951 31.700 0.008 0.000 0.762 5 D N 3.754 124.158 120.400 0.007 0.000 2.497 5 D HA -0.314 4.329 4.640 0.006 0.000 0.285 5 D C 0.184 176.489 176.300 0.009 0.000 1.452 5 D CA 1.211 55.215 54.000 0.006 0.000 1.132 5 D CB -0.388 40.414 40.800 0.004 0.000 1.132 5 D HN 0.264 8.638 8.370 0.006 0.000 0.555 6 c N 4.826 123.432 118.600 0.011 0.000 2.865 6 c HA 0.034 4.615 4.570 0.018 0.000 0.545 6 c C -0.909 173.190 174.090 0.016 0.000 1.154 6 c CA -0.906 55.433 56.329 0.016 0.000 1.375 6 c CB -2.971 39.550 42.510 0.019 0.000 1.627 6 c HN 0.175 8.411 8.230 0.010 0.000 0.623 7 c N 1.813 120.420 118.600 0.011 0.000 3.547 7 c HA -0.352 4.217 4.570 -0.002 0.000 0.299 7 c C -0.019 174.070 174.090 -0.001 0.000 1.148 7 c CA 0.704 57.035 56.329 0.003 0.000 2.364 7 c CB -2.810 39.705 42.510 0.007 0.000 1.453 7 c HN 0.404 8.578 8.230 0.010 0.062 0.549 8 R N -1.321 119.178 120.500 -0.002 0.000 3.770 8 R HA -0.487 3.851 4.340 -0.003 0.000 0.305 8 R C -0.769 175.532 176.300 0.002 0.000 1.184 8 R CA 0.981 57.080 56.100 -0.003 0.000 0.823 8 R CB -2.002 28.293 30.300 -0.008 0.000 1.285 8 R HN 0.310 8.752 8.270 -0.002 -0.173 0.499 9 Q N -5.070 114.733 119.800 0.005 0.000 2.475 9 Q HA -0.343 4.002 4.340 0.010 0.000 0.280 9 Q C -1.461 174.546 176.000 0.010 0.000 1.234 9 Q CA 1.686 57.494 55.803 0.008 0.000 0.873 9 Q CB -1.260 27.481 28.738 0.006 0.000 1.256 9 Q HN 0.075 8.316 8.270 0.005 0.033 0.475 10 K N -0.848 119.560 120.400 0.013 0.000 2.520 10 K HA 0.049 4.378 4.320 0.016 0.000 0.205 10 K C 0.136 176.751 176.600 0.026 0.000 1.035 10 K CA -0.240 56.058 56.287 0.018 0.000 1.188 10 K CB 0.259 32.770 32.500 0.018 0.000 0.894 10 K HN -0.550 7.694 8.250 0.012 0.013 0.497 11 T N -2.094 112.473 114.554 0.022 0.000 5.377 11 T HA -0.241 4.120 4.350 0.019 0.000 0.273 11 T C -0.377 174.341 174.700 0.030 0.000 2.061 11 T CA 0.737 62.851 62.100 0.024 0.000 3.492 11 T CB -0.768 68.114 68.868 0.024 0.000 1.062 11 T HN -0.072 8.069 8.240 0.018 0.110 1.051 12 c N -1.107 117.513 118.600 0.033 0.000 4.545 12 c HA -0.263 4.450 4.570 0.039 -0.120 0.300 12 c C 1.292 175.418 174.090 0.061 0.000 1.337 12 c CA -0.079 56.274 56.329 0.041 0.000 2.032 12 c CB -2.353 40.176 42.510 0.033 0.000 1.236 12 c HN -0.019 8.184 8.230 0.028 0.044 0.774 13 S N 1.023 116.768 115.700 0.075 0.000 2.440 13 S HA -0.272 4.262 4.470 0.105 0.000 0.238 13 S C 1.576 176.290 174.600 0.190 0.000 1.010 13 S CA 2.825 61.099 58.200 0.123 0.000 0.972 13 S CB -0.509 62.773 63.200 0.136 0.000 0.774 13 S HN 0.273 8.618 8.310 0.060 0.000 0.501 14 c N 1.041 119.728 118.600 0.144 0.000 2.409 14 c HA -0.196 4.521 4.570 0.244 0.000 0.284 14 c C 2.065 176.257 174.090 0.171 0.000 1.354 14 c CA 2.935 59.368 56.329 0.174 0.000 1.787 14 c CB -1.859 40.712 42.510 0.101 0.000 1.900 14 c HN 0.197 8.445 8.230 0.095 0.039 0.520 15 R N -0.599 119.967 120.500 0.109 0.000 2.096 15 R HA -0.366 4.008 4.340 0.057 0.000 0.240 15 R C 2.281 178.613 176.300 0.053 0.000 1.139 15 R CA 3.509 59.649 56.100 0.066 0.000 0.952 15 R CB -0.700 29.626 30.300 0.042 0.000 0.854 15 R HN -0.269 7.902 8.270 0.096 0.156 0.436 16 L N -1.916 119.340 121.223 0.056 0.000 2.109 16 L HA -0.274 4.047 4.340 -0.033 0.000 0.207 16 L C 2.377 179.222 176.870 -0.041 0.000 1.086 16 L CA 3.011 57.838 54.840 -0.021 0.000 0.760 16 L CB -0.172 41.844 42.059 -0.072 0.000 0.910 16 L HN -0.584 7.696 8.230 0.084 0.000 0.437 17 Y N -2.458 117.872 120.300 0.049 0.000 2.571 17 Y HA -0.385 4.217 4.550 0.086 0.000 0.294 17 Y C 2.325 178.321 175.900 0.159 0.000 1.141 17 Y CA 3.665 61.825 58.100 0.100 0.000 1.308 17 Y CB -0.634 37.891 38.460 0.107 0.000 1.002 17 Y HN -0.661 7.715 8.280 0.280 0.072 0.551 18 E N 1.116 121.411 120.200 0.159 0.000 2.021 18 E HA -0.275 3.990 4.350 -0.141 0.000 0.189 18 E C 2.134 178.531 176.600 -0.339 0.000 0.980 18 E CA 3.559 59.902 56.400 -0.095 0.000 0.803 18 E CB -0.097 29.600 29.700 -0.005 0.000 0.766 18 E HN 0.080 8.340 8.360 0.140 0.184 0.449 19 L N -1.443 119.692 121.223 -0.146 0.000 2.362 19 L HA -0.266 3.981 4.340 -0.155 0.000 0.219 19 L C 1.542 178.347 176.870 -0.108 0.000 1.134 19 L CA 2.992 57.756 54.840 -0.126 0.000 0.807 19 L CB -0.275 41.749 42.059 -0.059 0.000 0.927 19 L HN -0.644 7.544 8.230 -0.071 0.000 0.447 20 L N -5.200 115.972 121.223 -0.085 0.000 2.209 20 L HA -0.345 3.978 4.340 -0.029 0.000 0.207 20 L C 1.992 178.877 176.870 0.025 0.000 1.094 20 L CA 2.741 57.563 54.840 -0.031 0.000 0.790 20 L CB -0.215 41.812 42.059 -0.054 0.000 0.932 20 L HN -0.649 7.394 8.230 -0.074 0.142 0.447 21 H N -2.447 116.649 119.070 0.044 0.000 2.439 21 H HA 0.038 4.615 4.556 0.036 0.000 0.299 21 H C 1.093 176.434 175.328 0.022 0.000 1.033 21 H CA 1.799 57.874 56.048 0.044 0.000 1.348 21 H CB 0.815 30.620 29.762 0.072 0.000 1.449 21 H HN -0.638 7.495 8.280 -0.091 0.092 0.544 22 G N 0.417 108.839 108.800 -0.630 0.000 2.456 22 G HA2 -0.136 3.790 3.960 -0.057 0.000 0.213 22 G HA3 -0.136 3.589 3.960 -0.430 -0.023 0.213 22 G C -0.350 174.461 174.900 -0.148 0.000 1.215 22 G CA 0.639 45.552 45.100 -0.311 0.000 0.805 22 G HN 0.503 7.987 8.290 -1.158 0.112 0.537 23 A N 1.095 123.820 122.820 -0.159 0.000 2.833 23 A HA 0.345 4.607 4.320 -0.096 0.000 0.293 23 A C -0.493 177.039 177.584 -0.087 0.000 1.338 23 A CA -0.851 51.126 52.037 -0.100 0.000 0.959 23 A CB -0.081 18.877 19.000 -0.069 0.000 1.094 23 A HN -0.496 7.525 8.150 -0.216 0.000 0.569 24 G N -2.781 105.970 108.800 -0.082 0.000 3.814 24 G HA2 0.014 3.974 3.960 -0.007 0.000 0.293 24 G HA3 0.014 4.140 3.960 -0.019 -0.177 0.293 24 G C 0.089 174.933 174.900 -0.093 0.000 1.243 24 G CA -0.908 44.164 45.100 -0.047 0.000 1.053 24 G HN -0.149 8.001 8.290 -0.083 0.090 0.562 25 N N 0.468 119.035 118.700 -0.222 0.000 2.334 25 N HA -0.406 4.247 4.740 -0.145 0.000 0.187 25 N C 1.193 176.547 175.510 -0.260 0.000 1.016 25 N CA 3.067 55.957 53.050 -0.267 0.000 0.879 25 N CB 0.266 38.540 38.487 -0.356 0.000 0.965 25 N HN 0.380 8.525 8.380 -0.242 0.090 0.438 26 H N -1.990 117.075 119.070 -0.009 0.000 2.448 26 H HA -0.051 4.501 4.556 -0.006 0.000 0.292 26 H C 0.685 176.009 175.328 -0.007 0.000 1.035 26 H CA 2.405 58.447 56.048 -0.009 0.000 1.349 26 H CB -0.023 29.731 29.762 -0.013 0.000 1.425 26 H HN 0.102 8.107 8.280 -0.385 0.044 0.539 27 A N -0.623 122.250 122.820 0.088 0.000 1.898 27 A HA -0.146 4.207 4.320 0.054 0.000 0.214 27 A C 1.436 179.039 177.584 0.031 0.000 1.183 27 A CA 2.321 54.388 52.037 0.051 0.000 0.622 27 A CB -0.555 18.465 19.000 0.035 0.000 0.824 27 A HN -0.305 7.772 8.150 0.068 0.113 0.444 28 A N -2.182 120.648 122.820 0.017 0.000 1.877 28 A HA -0.294 4.039 4.320 0.022 0.000 0.216 28 A C 2.056 179.647 177.584 0.012 0.000 1.186 28 A CA 3.079 55.124 52.037 0.013 0.000 0.620 28 A CB -0.583 18.419 19.000 0.003 0.000 0.822 28 A HN 0.604 8.650 8.150 0.004 0.107 0.443 29 G N -2.856 105.948 108.800 0.007 0.000 2.462 29 G HA2 -0.272 3.692 3.960 0.006 0.000 0.220 29 G HA3 -0.272 3.696 3.960 0.014 0.000 0.220 29 G C 0.688 175.600 174.900 0.019 0.000 1.121 29 G CA 1.739 46.846 45.100 0.012 0.000 0.758 29 G HN -0.504 7.785 8.290 -0.002 0.000 0.559 30 I N -0.063 120.523 120.570 0.026 0.000 2.703 30 I HA -0.090 4.093 4.170 0.021 0.000 0.259 30 I C 1.019 177.147 176.117 0.019 0.000 1.151 30 I CA 1.284 62.598 61.300 0.023 0.000 1.470 30 I CB 0.563 38.578 38.000 0.027 0.000 1.112 30 I HN -0.943 7.143 8.210 0.030 0.142 0.437 31 L N 0.110 121.345 121.223 0.020 0.000 2.552 31 L HA -0.134 4.217 4.340 0.018 0.000 0.227 31 L C 0.648 177.527 176.870 0.016 0.000 1.146 31 L CA 2.139 56.990 54.840 0.019 0.000 0.858 31 L CB 0.352 42.425 42.059 0.023 0.000 0.969 31 L HN -0.288 7.852 8.230 0.022 0.104 0.451 32 T N 0.673 115.236 114.554 0.014 0.000 3.273 32 T HA 0.036 4.393 4.350 0.011 0.000 0.254 32 T C -1.154 173.552 174.700 0.010 0.000 1.002 32 T CA -0.222 61.885 62.100 0.011 0.000 0.913 32 T CB -0.410 68.464 68.868 0.009 0.000 1.056 32 T HN -0.605 7.573 8.240 0.015 0.071 0.576 33 L N 0.000 121.229 121.223 0.011 0.000 2.949 33 L HA 0.000 4.346 4.340 0.009 0.000 0.249 33 L CA 0.000 54.846 54.840 0.009 0.000 0.813 33 L CB 0.000 42.064 42.059 0.008 0.000 0.961 33 L HN 0.000 8.139 8.230 0.012 0.099 0.502