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 2df0_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKPEAPGEDA SPEELNRYYA SLRHYLNLVT RQRY 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 I HA 0.000 4.186 4.170 0.027 0.000 0.288 1 I C 0.000 176.140 176.117 0.038 0.000 1.063 1 I CA 0.000 61.321 61.300 0.036 0.000 1.566 1 I CB 0.000 38.021 38.000 0.035 0.000 1.214 2 K N 5.312 125.723 120.400 0.019 0.000 2.435 2 K HA 0.423 4.740 4.320 -0.005 0.000 0.251 2 K C -1.936 174.629 176.600 -0.059 0.000 0.954 2 K CA -1.690 54.596 56.287 -0.002 0.000 0.820 2 K CB 1.234 33.762 32.500 0.045 0.000 1.292 2 K HN 0.260 8.517 8.250 0.012 0.000 0.436 3 P HA 0.044 4.336 4.420 -0.213 0.000 0.255 3 P C -1.449 175.756 177.300 -0.157 0.000 1.301 3 P CA 0.307 63.281 63.100 -0.211 0.000 0.817 3 P CB 0.331 31.822 31.700 -0.349 0.000 1.259 4 E N -3.739 116.409 120.200 -0.086 0.000 2.302 4 E HA -0.296 4.052 4.350 -0.003 0.000 0.186 4 E C -1.029 175.544 176.600 -0.045 0.000 1.444 4 E CA 0.278 56.653 56.400 -0.042 0.000 0.671 4 E CB -1.889 27.785 29.700 -0.044 0.000 1.122 4 E HN -0.131 8.066 8.360 -0.063 0.125 0.366 5 A N -1.337 121.471 122.820 -0.020 0.000 1.973 5 A HA 0.115 4.403 4.320 -0.053 0.000 0.210 5 A C -1.693 175.951 177.584 0.101 0.000 1.200 5 A CA 1.418 53.450 52.037 -0.009 0.000 0.707 5 A CB -0.022 18.869 19.000 -0.181 0.000 0.862 5 A HN -0.094 8.068 8.150 0.021 0.000 0.461 6 P HA -0.007 4.454 4.420 0.069 0.000 0.231 6 P C -0.851 176.467 177.300 0.029 0.000 1.756 6 P CA -0.314 62.830 63.100 0.073 0.000 0.990 6 P CB -1.664 30.049 31.700 0.022 0.000 1.973 7 G N 0.457 109.271 108.800 0.023 0.000 3.441 7 G HA2 0.065 4.028 3.960 0.005 0.000 0.263 7 G HA3 0.065 4.027 3.960 0.002 0.000 0.263 7 G C -0.429 174.474 174.900 0.005 0.000 1.014 7 G CA 0.112 45.216 45.100 0.007 0.000 0.833 7 G HN 0.329 8.561 8.290 0.031 0.077 0.514 8 E N 0.251 120.456 120.200 0.009 0.000 2.587 8 E HA 0.059 4.411 4.350 0.004 0.000 0.260 8 E C -0.564 176.039 176.600 0.005 0.000 0.928 8 E CA 0.355 56.759 56.400 0.007 0.000 1.084 8 E CB 0.856 30.563 29.700 0.011 0.000 2.100 8 E HN -0.388 7.923 8.360 0.016 0.058 0.551 9 D N -2.791 117.613 120.400 0.006 0.000 3.165 9 D HA -0.041 4.599 4.640 -0.001 0.000 0.264 9 D C -0.398 175.900 176.300 -0.004 0.000 1.363 9 D CA 0.625 54.625 54.000 0.001 0.000 1.166 9 D CB 1.971 42.772 40.800 0.003 0.000 1.291 9 D HN -0.180 8.196 8.370 0.011 0.000 0.390 10 A N -1.450 121.371 122.820 0.001 0.000 3.031 10 A HA -0.324 4.021 4.320 0.005 -0.022 0.244 10 A C -0.490 177.085 177.584 -0.016 0.000 1.341 10 A CA 0.989 53.020 52.037 -0.011 0.000 0.943 10 A CB -1.211 17.766 19.000 -0.039 0.000 1.122 10 A HN 0.013 8.527 8.150 0.009 -0.358 0.760 11 S N -1.311 114.388 115.700 -0.003 0.000 3.066 11 S HA 0.197 4.664 4.470 -0.005 0.000 0.235 11 S C -0.284 174.320 174.600 0.008 0.000 0.995 11 S CA 0.555 58.755 58.200 -0.001 0.000 0.835 11 S CB -0.251 62.947 63.200 -0.003 0.000 0.814 11 S HN -0.246 8.197 8.310 0.002 -0.132 0.594 12 P HA -0.115 4.312 4.420 0.011 0.000 0.216 12 P C -0.058 177.254 177.300 0.020 0.000 1.153 12 P CA 1.869 64.977 63.100 0.013 0.000 0.848 12 P CB 0.266 31.972 31.700 0.010 0.000 0.787 13 E N -5.565 114.651 120.200 0.025 0.000 2.524 13 E HA 0.014 4.392 4.350 0.047 0.000 0.136 13 E C -1.019 175.610 176.600 0.049 0.000 0.846 13 E CA 0.544 56.967 56.400 0.039 0.000 1.374 13 E CB 0.082 29.801 29.700 0.033 0.000 1.087 13 E HN -0.218 8.155 8.360 0.021 0.000 0.513 14 E N -0.688 119.536 120.200 0.040 0.000 2.502 14 E HA -0.119 4.262 4.350 0.053 0.000 0.194 14 E C 0.241 176.886 176.600 0.075 0.000 1.062 14 E CA 1.270 57.700 56.400 0.049 0.000 0.867 14 E CB -0.558 29.162 29.700 0.033 0.000 0.888 14 E HN 0.249 8.626 8.360 0.028 0.000 0.510 15 L N -3.204 118.057 121.223 0.063 0.000 2.253 15 L HA -0.133 4.212 4.340 0.007 0.000 0.205 15 L C 0.949 177.946 176.870 0.212 0.000 1.078 15 L CA 2.024 56.894 54.840 0.051 0.000 0.805 15 L CB 0.407 42.459 42.059 -0.011 0.000 0.963 15 L HN -0.373 7.822 8.230 0.053 0.066 0.459 16 N N -1.082 117.741 118.700 0.205 0.000 2.069 16 N HA -0.369 4.590 4.740 0.364 0.000 0.191 16 N C 2.040 177.689 175.510 0.231 0.000 1.031 16 N CA 3.587 56.785 53.050 0.247 0.000 0.852 16 N CB -0.129 38.439 38.487 0.134 0.000 1.018 16 N HN -0.139 8.322 8.380 0.135 0.000 0.423 17 R N -2.627 117.959 120.500 0.143 0.000 2.323 17 R HA -0.230 4.168 4.340 0.096 0.000 0.198 17 R C 1.385 177.741 176.300 0.092 0.000 0.988 17 R CA 1.666 57.826 56.100 0.099 0.000 1.041 17 R CB -0.410 29.922 30.300 0.053 0.000 0.926 17 R HN -0.475 7.865 8.270 0.117 0.000 0.476 18 Y N 1.772 122.041 120.300 -0.052 0.000 2.163 18 Y HA -0.230 4.245 4.550 -0.126 0.000 0.288 18 Y C 1.519 177.298 175.900 -0.201 0.000 1.136 18 Y CA 2.972 60.960 58.100 -0.187 0.000 1.147 18 Y CB -0.084 38.164 38.460 -0.353 0.000 0.987 18 Y HN -0.278 7.986 8.280 0.212 0.143 0.509 19 Y N -3.266 117.180 120.300 0.243 0.000 2.457 19 Y HA -0.305 4.267 4.550 0.038 0.000 0.292 19 Y C 2.015 177.946 175.900 0.051 0.000 1.125 19 Y CA 2.929 61.106 58.100 0.128 0.000 1.254 19 Y CB -0.833 37.739 38.460 0.187 0.000 1.012 19 Y HN -0.326 8.132 8.280 0.297 0.000 0.555 20 A N -0.809 122.116 122.820 0.175 0.000 1.903 20 A HA -0.125 4.267 4.320 0.119 0.000 0.213 20 A C 1.696 179.330 177.584 0.083 0.000 1.185 20 A CA 2.871 54.973 52.037 0.109 0.000 0.628 20 A CB -0.702 18.343 19.000 0.074 0.000 0.830 20 A HN -0.204 7.969 8.150 0.181 0.086 0.446 21 S N 0.091 115.818 115.700 0.045 0.000 2.387 21 S HA -0.227 4.316 4.470 0.123 0.000 0.226 21 S C 1.706 176.352 174.600 0.076 0.000 1.026 21 S CA 3.277 61.512 58.200 0.059 0.000 0.972 21 S CB 0.090 63.286 63.200 -0.005 0.000 0.814 21 S HN 0.261 8.449 8.310 0.024 0.137 0.477 22 L N 2.822 124.030 121.223 -0.024 0.000 2.046 22 L HA -0.207 4.176 4.340 0.071 0.000 0.208 22 L C 1.550 178.496 176.870 0.126 0.000 1.077 22 L CA 2.279 57.126 54.840 0.012 0.000 0.747 22 L CB -0.816 41.141 42.059 -0.169 0.000 0.896 22 L HN -0.126 8.036 8.230 -0.104 0.005 0.432 23 R N -1.613 118.957 120.500 0.118 0.000 2.090 23 R HA -0.304 4.085 4.340 0.083 0.000 0.228 23 R C 1.904 178.287 176.300 0.139 0.000 1.110 23 R CA 2.975 59.144 56.100 0.114 0.000 0.973 23 R CB -0.557 29.813 30.300 0.116 0.000 0.869 23 R HN -0.013 8.120 8.270 0.109 0.202 0.440 24 H N 0.570 119.670 119.070 0.050 0.000 2.321 24 H HA -0.315 4.256 4.556 0.025 0.000 0.300 24 H C 2.225 177.588 175.328 0.059 0.000 1.087 24 H CA 3.336 59.411 56.048 0.045 0.000 1.319 24 H CB 0.817 30.609 29.762 0.050 0.000 1.379 24 H HN 0.284 8.591 8.280 0.245 0.120 0.501 25 Y N 0.265 120.576 120.300 0.018 0.000 2.181 25 Y HA -0.405 4.088 4.550 -0.094 0.000 0.288 25 Y C 1.331 177.202 175.900 -0.048 0.000 1.146 25 Y CA 3.007 61.077 58.100 -0.050 0.000 1.164 25 Y CB -0.306 38.130 38.460 -0.040 0.000 0.982 25 Y HN 0.136 8.486 8.280 0.301 0.110 0.515 26 L N -0.376 120.676 121.223 -0.286 0.000 1.970 26 L HA -0.581 3.398 4.340 -0.601 0.000 0.212 26 L C 1.988 178.709 176.870 -0.248 0.000 1.071 26 L CA 4.249 58.882 54.840 -0.345 0.000 0.751 26 L CB -0.375 41.616 42.059 -0.113 0.000 0.889 26 L HN 0.323 8.368 8.230 -0.005 0.182 0.432 27 N N -2.066 116.558 118.700 -0.126 0.000 2.192 27 N HA -0.374 4.321 4.740 -0.075 0.000 0.188 27 N C 2.235 177.663 175.510 -0.137 0.000 1.013 27 N CA 2.920 55.915 53.050 -0.092 0.000 0.863 27 N CB 0.031 38.503 38.487 -0.025 0.000 0.990 27 N HN 0.078 8.307 8.380 -0.066 0.111 0.430 28 L N -1.707 119.399 121.223 -0.196 0.000 2.034 28 L HA -0.122 4.127 4.340 -0.152 0.000 0.203 28 L C 1.798 178.561 176.870 -0.179 0.000 1.074 28 L CA 2.723 57.453 54.840 -0.184 0.000 0.748 28 L CB 0.374 42.323 42.059 -0.183 0.000 0.905 28 L HN -0.519 7.466 8.230 -0.213 0.117 0.439 29 V N -1.258 118.482 119.914 -0.290 0.000 2.469 29 V HA -0.508 3.518 4.120 -0.158 0.000 0.251 29 V C 1.448 177.434 176.094 -0.181 0.000 1.064 29 V CA 3.880 66.014 62.300 -0.277 0.000 1.066 29 V CB 0.069 31.546 31.823 -0.577 0.000 0.667 29 V HN 0.445 8.271 8.190 -0.414 0.115 0.461 30 T N -0.884 113.565 114.554 -0.174 0.000 3.439 30 T HA -0.179 4.263 4.350 -0.084 -0.143 0.251 30 T C 0.739 175.399 174.700 -0.067 0.000 1.108 30 T CA 0.428 62.467 62.100 -0.101 0.000 0.982 30 T CB -1.042 67.774 68.868 -0.087 0.000 1.024 30 T HN -0.523 7.570 8.240 -0.217 0.017 0.573 31 R N 0.730 121.187 120.500 -0.073 0.000 2.091 31 R HA -0.304 4.007 4.340 -0.048 0.000 0.238 31 R C 1.651 177.934 176.300 -0.028 0.000 1.136 31 R CA 2.990 59.060 56.100 -0.050 0.000 0.959 31 R CB -0.025 30.245 30.300 -0.050 0.000 0.856 31 R HN -0.207 7.784 8.270 -0.094 0.222 0.437 32 Q N -4.005 115.779 119.800 -0.027 0.000 2.269 32 Q HA -0.004 4.333 4.340 -0.006 0.000 0.201 32 Q C 0.666 176.677 176.000 0.018 0.000 0.946 32 Q CA 1.009 56.806 55.803 -0.011 0.000 0.877 32 Q CB 0.027 28.748 28.738 -0.029 0.000 0.963 32 Q HN -0.168 8.071 8.270 -0.039 0.007 0.472 33 R N -5.096 115.411 120.500 0.012 0.000 1.247 33 R HA -0.445 3.906 4.340 0.018 0.000 0.031 33 R C 0.168 176.536 176.300 0.114 0.000 0.958 33 R CA 2.851 58.977 56.100 0.044 0.000 1.979 33 R CB -1.914 28.414 30.300 0.046 0.000 0.185 33 R HN 0.266 8.394 8.270 -0.014 0.134 0.728 34 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 34 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 34 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 34 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 34 Y HN 0.000 8.322 8.280 0.170 0.060 0.758