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 3abk_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.257 117.813 114.554 0.002 0.000 2.940 2 T HA 0.976 5.326 4.350 -0.000 0.000 0.288 2 T C -0.496 174.205 174.700 0.002 0.000 1.033 2 T CA -0.293 61.808 62.100 0.002 0.000 1.033 2 T CB 2.088 70.957 68.868 0.002 0.000 1.079 2 T HN 0.995 nan 8.240 nan 0.000 0.496 3 A N 1.410 124.231 122.820 0.002 0.000 2.593 3 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 3 A C -0.753 176.832 177.584 0.002 0.000 1.126 3 A CA -1.223 50.815 52.037 0.002 0.000 0.695 3 A CB 1.207 20.209 19.000 0.003 0.000 1.290 3 A HN 0.863 nan 8.150 nan 0.000 0.414 4 K N 0.823 121.224 120.400 0.002 0.000 2.202 4 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 4 K C -2.271 174.330 176.600 0.002 0.000 1.010 4 K CA -1.197 55.091 56.287 0.002 0.000 0.940 4 K CB -0.133 32.368 32.500 0.002 0.000 0.983 4 K HN 0.433 nan 8.250 nan 0.000 0.475 5 P HA -0.080 nan 4.420 nan 0.000 0.266 5 P C -0.842 176.459 177.300 0.001 0.000 1.193 5 P CA 0.009 63.110 63.100 0.001 0.000 0.770 5 P CB 0.312 32.012 31.700 0.001 0.000 0.836 6 A N 2.758 125.579 122.820 0.001 0.000 2.587 6 A HA -0.102 4.218 4.320 -0.000 0.000 0.235 6 A C 1.294 178.879 177.584 0.002 0.000 1.044 6 A CA 0.493 52.531 52.037 0.002 0.000 0.754 6 A CB -0.118 18.883 19.000 0.002 0.000 0.968 6 A HN 0.584 nan 8.150 nan 0.000 0.509 7 K N 0.248 120.649 120.400 0.002 0.000 2.228 7 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 7 K C 0.351 176.952 176.600 0.002 0.000 1.051 7 K CA 1.546 57.834 56.287 0.002 0.000 0.960 7 K CB 0.103 32.605 32.500 0.002 0.000 0.743 7 K HN 0.889 nan 8.250 nan 0.000 0.458 8 T N 0.036 114.591 114.554 0.002 0.000 3.418 8 T HA 0.321 4.671 4.350 -0.000 0.000 0.315 8 T C -2.752 171.949 174.700 0.001 0.000 1.447 8 T CA -1.826 60.275 62.100 0.002 0.000 1.641 8 T CB 0.846 69.716 68.868 0.002 0.000 0.904 8 T HN -0.209 nan 8.240 nan 0.000 0.640 9 P HA 0.228 nan 4.420 nan 0.000 0.266 9 P C -0.273 177.027 177.300 -0.001 0.000 1.193 9 P CA 0.047 63.147 63.100 -0.000 0.000 0.770 9 P CB 0.372 32.072 31.700 -0.001 0.000 0.836 10 T N 0.845 115.398 114.554 -0.001 0.000 2.893 10 T HA 0.332 4.682 4.350 -0.000 0.000 0.324 10 T C 0.277 174.973 174.700 -0.005 0.000 1.082 10 T CA -0.718 61.380 62.100 -0.002 0.000 0.983 10 T CB 0.118 68.986 68.868 -0.001 0.000 1.005 10 T HN 0.449 nan 8.240 nan 0.000 0.475 11 S N 3.586 119.282 115.700 -0.006 0.000 2.580 11 S HA 0.183 4.653 4.470 -0.000 0.000 0.266 11 S C -1.607 172.986 174.600 -0.012 0.000 1.354 11 S CA -0.949 57.246 58.200 -0.008 0.000 1.008 11 S CB 0.524 63.720 63.200 -0.008 0.000 0.898 11 S HN 0.217 nan 8.310 nan 0.000 0.555 12 P HA -0.177 nan 4.420 nan 0.000 0.216 12 P C 1.684 178.970 177.300 -0.022 0.000 1.154 12 P CA 1.214 64.303 63.100 -0.018 0.000 0.865 12 P CB 0.024 31.713 31.700 -0.017 0.000 0.789 13 K N 0.549 120.938 120.400 -0.018 0.000 2.009 13 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 13 K C 1.892 178.480 176.600 -0.020 0.000 1.049 13 K CA 1.844 58.120 56.287 -0.019 0.000 0.929 13 K CB -0.631 31.860 32.500 -0.014 0.000 0.714 13 K HN 0.177 nan 8.250 nan 0.000 0.440 14 E N 0.363 120.554 120.200 -0.015 0.000 2.110 14 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 14 E C 2.283 178.873 176.600 -0.017 0.000 0.988 14 E CA 1.110 57.502 56.400 -0.012 0.000 0.804 14 E CB 0.020 29.715 29.700 -0.008 0.000 0.745 14 E HN 0.435 nan 8.360 nan 0.000 0.458 15 Q N -0.006 119.782 119.800 -0.021 0.000 2.079 15 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 15 Q C 2.240 178.211 176.000 -0.049 0.000 0.974 15 Q CA 1.189 56.975 55.803 -0.029 0.000 0.840 15 Q CB -0.124 28.597 28.738 -0.028 0.000 0.898 15 Q HN 0.220 nan 8.270 nan 0.000 0.430 16 A N 0.808 123.597 122.820 -0.052 0.000 1.972 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 16 A C 1.977 179.521 177.584 -0.067 0.000 1.169 16 A CA 1.083 53.077 52.037 -0.073 0.000 0.635 16 A CB -0.544 18.420 19.000 -0.060 0.000 0.810 16 A HN 0.300 nan 8.150 nan 0.000 0.446 17 I N -0.691 119.854 120.570 -0.041 0.000 2.233 17 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 17 I C 2.699 178.804 176.117 -0.019 0.000 1.093 17 I CA 1.100 62.384 61.300 -0.027 0.000 1.380 17 I CB -0.610 37.382 38.000 -0.013 0.000 1.067 17 I HN 0.392 nan 8.210 nan 0.000 0.413 18 G N 0.922 109.713 108.800 -0.015 0.000 2.408 18 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 18 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 18 G C 1.673 176.576 174.900 0.003 0.000 1.150 18 G CA 0.382 45.486 45.100 0.006 0.000 0.776 18 G HN 0.225 nan 8.290 nan 0.000 0.542 19 L N 1.034 122.221 121.223 -0.058 0.000 2.017 19 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 19 L C 2.977 179.724 176.870 -0.205 0.000 1.073 19 L CA 2.274 57.020 54.840 -0.157 0.000 0.745 19 L CB -0.472 41.423 42.059 -0.273 0.000 0.894 19 L HN 0.164 nan 8.230 nan 0.000 0.432 20 S N -1.280 114.327 115.700 -0.155 0.000 2.368 20 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 20 S C 1.920 176.545 174.600 0.043 0.000 1.030 20 S CA 1.401 59.548 58.200 -0.089 0.000 0.999 20 S CB -0.366 62.799 63.200 -0.058 0.000 0.844 20 S HN 0.326 nan 8.310 nan 0.000 0.459 21 V N 1.678 121.622 119.914 0.050 0.000 2.358 21 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 21 V C 2.492 178.684 176.094 0.163 0.000 1.047 21 V CA 1.913 64.266 62.300 0.090 0.000 1.035 21 V CB -1.253 30.606 31.823 0.060 0.000 0.658 21 V HN 0.497 nan 8.190 nan 0.000 0.452 22 T N 0.195 114.869 114.554 0.200 0.000 2.607 22 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 22 T C 1.683 176.669 174.700 0.477 0.000 1.049 22 T CA 2.139 64.432 62.100 0.323 0.000 1.162 22 T CB -0.530 68.534 68.868 0.326 0.000 0.863 22 T HN 0.404 nan 8.240 nan 0.000 0.424 23 F N 0.968 120.983 119.950 0.108 0.000 2.087 23 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 23 F C 2.261 178.149 175.800 0.146 0.000 1.100 23 F CA 0.787 58.840 58.000 0.090 0.000 1.226 23 F CB -0.490 38.526 39.000 0.027 0.000 0.983 23 F HN 0.087 nan 8.300 nan 0.000 0.479 24 L N -0.175 121.235 121.223 0.312 0.000 2.191 24 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 24 L C 2.511 179.490 176.870 0.182 0.000 1.103 24 L CA 1.346 56.308 54.840 0.203 0.000 0.769 24 L CB -0.791 41.350 42.059 0.136 0.000 0.908 24 L HN 0.204 nan 8.230 nan 0.000 0.438 25 S N -0.922 114.903 115.700 0.209 0.000 2.428 25 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 25 S C 1.724 176.357 174.600 0.054 0.000 1.014 25 S CA 0.628 58.889 58.200 0.102 0.000 0.957 25 S CB -0.467 62.766 63.200 0.056 0.000 0.784 25 S HN 0.290 nan 8.310 nan 0.000 0.499 26 F N 1.455 121.420 119.950 0.024 0.000 2.317 26 F HA 0.391 4.918 4.527 -0.000 0.000 0.293 26 F C 2.040 177.848 175.800 0.013 0.000 1.085 26 F CA 0.379 58.378 58.000 -0.002 0.000 1.390 26 F CB -0.261 38.703 39.000 -0.061 0.000 1.077 26 F HN 0.123 nan 8.300 nan 0.000 0.517 27 L N -0.697 120.671 121.223 0.242 0.000 2.095 27 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 27 L C 2.205 179.164 176.870 0.147 0.000 1.080 27 L CA 0.965 55.904 54.840 0.164 0.000 0.759 27 L CB -0.763 41.378 42.059 0.137 0.000 0.914 27 L HN 0.119 nan 8.230 nan 0.000 0.439 28 L N -0.313 120.991 121.223 0.134 0.000 2.027 28 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 28 L C -0.085 176.882 176.870 0.161 0.000 1.074 28 L CA 1.216 56.133 54.840 0.129 0.000 0.745 28 L CB -1.787 40.325 42.059 0.089 0.000 0.898 28 L HN 0.230 nan 8.230 nan 0.000 0.433 29 P HA -0.095 nan 4.420 nan 0.000 0.216 29 P C 1.481 178.929 177.300 0.248 0.000 1.153 29 P CA 1.555 64.734 63.100 0.132 0.000 0.844 29 P CB 0.027 31.749 31.700 0.038 0.000 0.787 30 A N 0.169 123.102 122.820 0.189 0.000 1.873 30 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 30 A C 2.527 180.245 177.584 0.224 0.000 1.186 30 A CA 2.017 54.169 52.037 0.192 0.000 0.616 30 A CB -1.963 17.123 19.000 0.143 0.000 0.823 30 A HN 0.247 nan 8.150 nan 0.000 0.442 31 G N -1.399 107.527 108.800 0.210 0.000 2.513 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 31 G C 1.434 176.507 174.900 0.288 0.000 1.160 31 G CA 1.264 46.490 45.100 0.210 0.000 0.767 31 G HN 0.714 nan 8.290 nan 0.000 0.571 32 W N 0.736 122.130 121.300 0.156 0.000 2.381 32 W HA -0.050 4.610 4.660 -0.000 0.000 0.301 32 W C 2.549 179.307 176.519 0.397 0.000 1.205 32 W CA 1.713 59.204 57.345 0.243 0.000 1.285 32 W CB -0.269 29.292 29.460 0.168 0.000 1.133 32 W HN 0.042 nan 8.180 nan 0.000 0.521 33 V N 0.594 120.813 119.914 0.507 0.000 2.295 33 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 33 V C 2.227 178.469 176.094 0.246 0.000 1.049 33 V CA 1.547 64.099 62.300 0.420 0.000 1.024 33 V CB -1.086 30.976 31.823 0.399 0.000 0.648 33 V HN 0.119 nan 8.190 nan 0.000 0.447 34 L N -0.982 120.353 121.223 0.185 0.000 2.056 34 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 34 L C 2.283 179.146 176.870 -0.012 0.000 1.078 34 L CA 1.893 56.787 54.840 0.091 0.000 0.749 34 L CB -1.402 40.715 42.059 0.097 0.000 0.901 34 L HN 0.504 nan 8.230 nan 0.000 0.433 35 Y N -0.188 120.018 120.300 -0.156 0.000 2.274 35 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 35 Y C 2.034 177.605 175.900 -0.549 0.000 1.145 35 Y CA 1.784 59.691 58.100 -0.320 0.000 1.203 35 Y CB -0.149 38.107 38.460 -0.341 0.000 0.984 35 Y HN 0.360 nan 8.280 nan 0.000 0.533 36 H N -0.491 118.342 119.070 -0.394 0.000 2.517 36 H HA 0.157 4.713 4.556 -0.000 0.000 0.282 36 H C 1.808 176.480 175.328 -1.093 0.000 1.023 36 H CA 0.119 55.706 56.048 -0.769 0.000 1.169 36 H CB 0.032 29.145 29.762 -1.081 0.000 1.454 36 H HN 0.336 nan 8.280 nan 0.000 0.556 37 L N -0.015 120.887 121.223 -0.536 0.000 2.081 37 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 37 L C 1.761 178.464 176.870 -0.278 0.000 1.080 37 L CA 1.447 56.107 54.840 -0.299 0.000 0.754 37 L CB -0.051 41.954 42.059 -0.090 0.000 0.893 37 L HN 0.348 nan 8.230 nan 0.000 0.433 38 D N -0.284 119.935 120.400 -0.301 0.000 2.097 38 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 38 D C 1.798 177.986 176.300 -0.187 0.000 0.984 38 D CA 0.944 54.821 54.000 -0.205 0.000 0.826 38 D CB -0.061 40.619 40.800 -0.200 0.000 0.973 38 D HN 0.227 nan 8.370 nan 0.000 0.460 39 N N -0.552 117.985 118.700 -0.271 0.000 2.133 39 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 39 N C 1.582 177.054 175.510 -0.064 0.000 1.012 39 N CA 1.348 54.280 53.050 -0.197 0.000 0.871 39 N CB -0.562 37.781 38.487 -0.241 0.000 1.011 39 N HN 0.512 nan 8.380 nan 0.000 0.435 40 Y N 0.698 120.985 120.300 -0.022 0.000 2.153 40 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 40 Y C 2.264 178.157 175.900 -0.011 0.000 1.119 40 Y CA 0.387 58.480 58.100 -0.013 0.000 1.116 40 Y CB -0.169 38.285 38.460 -0.011 0.000 1.004 40 Y HN -0.086 nan 8.280 nan 0.000 0.501 41 K N 0.536 121.008 120.400 0.120 0.000 2.000 41 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 41 K C 0.963 177.584 176.600 0.035 0.000 1.053 41 K CA 1.398 57.719 56.287 0.057 0.000 0.946 41 K CB -0.165 32.344 32.500 0.014 0.000 0.723 41 K HN -0.111 nan 8.250 nan 0.000 0.446 42 K N 1.757 122.163 120.400 0.010 0.000 3.192 42 K HA 0.206 4.526 4.320 -0.000 0.000 0.269 42 K C -0.582 176.032 176.600 0.023 0.000 1.270 42 K CA 0.146 56.438 56.287 0.009 0.000 1.249 42 K CB 0.168 32.662 32.500 -0.009 0.000 1.528 42 K HN 0.055 nan 8.250 nan 0.000 0.360 43 S N 0.000 115.729 115.700 0.048 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.231 58.200 0.052 0.000 1.107 43 S CB 0.000 63.249 63.200 0.082 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517