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_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.577 177.584 -0.012 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 7 P HA 0.175 nan 4.420 nan 0.000 0.259 7 P C -0.294 176.984 177.300 -0.037 0.000 1.155 7 P CA 0.707 63.781 63.100 -0.043 0.000 0.759 7 P CB 0.332 31.982 31.700 -0.083 0.000 0.753 8 D N 1.285 121.671 120.400 -0.023 0.000 2.423 8 D HA 0.023 4.663 4.640 -0.000 0.000 0.255 8 D C 1.103 177.365 176.300 -0.064 0.000 1.174 8 D CA -0.760 53.225 54.000 -0.025 0.000 1.008 8 D CB 0.043 40.832 40.800 -0.018 0.000 1.101 8 D HN 0.234 nan 8.370 nan 0.000 0.516 9 F N 0.469 120.314 119.950 -0.175 0.000 2.063 9 F HA -0.393 4.134 4.527 -0.000 0.000 0.296 9 F C 2.232 177.976 175.800 -0.094 0.000 1.093 9 F CA 2.322 60.263 58.000 -0.097 0.000 1.229 9 F CB -0.193 38.679 39.000 -0.214 0.000 0.971 9 F HN 0.375 nan 8.300 nan 0.000 0.491 10 H N -0.525 118.686 119.070 0.234 0.000 2.357 10 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 10 H C 2.015 177.329 175.328 -0.023 0.000 1.082 10 H CA 1.444 57.571 56.048 0.132 0.000 1.342 10 H CB -0.917 28.941 29.762 0.159 0.000 1.389 10 H HN 0.355 nan 8.280 nan 0.000 0.511 11 D N 1.228 121.642 120.400 0.023 0.000 2.117 11 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 11 D C 2.042 178.233 176.300 -0.183 0.000 0.987 11 D CA 1.036 55.003 54.000 -0.054 0.000 0.829 11 D CB 0.055 40.823 40.800 -0.053 0.000 0.961 11 D HN 0.393 nan 8.370 nan 0.000 0.460 12 K N -0.569 119.614 120.400 -0.362 0.000 2.031 12 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 12 K C 1.513 177.650 176.600 -0.772 0.000 1.049 12 K CA 0.919 56.798 56.287 -0.681 0.000 0.939 12 K CB 0.022 31.843 32.500 -1.132 0.000 0.717 12 K HN 0.208 nan 8.250 nan 0.000 0.438 13 Y N -0.688 119.375 120.300 -0.395 0.000 2.445 13 Y HA 0.246 4.796 4.550 -0.000 0.000 0.247 13 Y C 1.984 177.774 175.900 -0.183 0.000 1.129 13 Y CA -0.275 57.590 58.100 -0.391 0.000 1.251 13 Y CB -0.058 37.913 38.460 -0.815 0.000 1.176 13 Y HN 0.062 nan 8.280 nan 0.000 0.522 14 G N 1.224 110.046 108.800 0.037 0.000 2.514 14 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 14 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 14 G C 1.638 176.583 174.900 0.075 0.000 1.198 14 G CA 1.503 46.669 45.100 0.110 0.000 0.780 14 G HN 0.281 nan 8.290 nan 0.000 0.565 15 N N 1.328 120.049 118.700 0.034 0.000 2.104 15 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 15 N C 2.480 178.016 175.510 0.042 0.000 1.024 15 N CA 1.477 54.545 53.050 0.029 0.000 0.853 15 N CB -0.568 37.923 38.487 0.007 0.000 1.008 15 N HN 0.354 nan 8.380 nan 0.000 0.424 16 A N 0.755 123.604 122.820 0.048 0.000 1.898 16 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 16 A C 2.572 180.200 177.584 0.074 0.000 1.181 16 A CA 1.215 53.289 52.037 0.061 0.000 0.620 16 A CB -0.713 18.335 19.000 0.080 0.000 0.819 16 A HN 0.110 nan 8.150 nan 0.000 0.442 17 V N -0.322 119.651 119.914 0.098 0.000 2.358 17 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 17 V C 2.482 178.636 176.094 0.099 0.000 1.047 17 V CA 1.835 64.203 62.300 0.112 0.000 1.035 17 V CB -0.701 31.226 31.823 0.173 0.000 0.658 17 V HN 0.580 nan 8.190 nan 0.000 0.452 18 L N 0.817 122.094 121.223 0.090 0.000 2.046 18 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 18 L C 2.345 179.256 176.870 0.069 0.000 1.077 18 L CA 2.508 57.392 54.840 0.074 0.000 0.747 18 L CB -0.821 41.274 42.059 0.059 0.000 0.896 18 L HN 0.229 nan 8.230 nan 0.000 0.432 19 A N -1.644 121.214 122.820 0.064 0.000 1.930 19 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 19 A C 2.279 179.909 177.584 0.077 0.000 1.176 19 A CA 1.353 53.426 52.037 0.060 0.000 0.632 19 A CB -0.641 18.387 19.000 0.046 0.000 0.819 19 A HN 0.563 nan 8.150 nan 0.000 0.445 20 S N -0.067 115.681 115.700 0.080 0.000 2.425 20 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 20 S C 2.038 176.729 174.600 0.153 0.000 1.024 20 S CA 0.704 58.963 58.200 0.098 0.000 0.951 20 S CB -0.821 62.416 63.200 0.061 0.000 0.796 20 S HN 0.629 nan 8.310 nan 0.000 0.498 21 G N 2.256 111.141 108.800 0.141 0.000 2.459 21 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 21 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 21 G C 1.647 176.674 174.900 0.211 0.000 1.183 21 G CA 1.034 46.249 45.100 0.193 0.000 0.776 21 G HN 0.646 nan 8.290 nan 0.000 0.552 22 A N 0.182 123.084 122.820 0.137 0.000 1.865 22 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 22 A C 2.547 180.196 177.584 0.108 0.000 1.191 22 A CA 2.701 54.800 52.037 0.103 0.000 0.623 22 A CB -1.197 17.844 19.000 0.067 0.000 0.826 22 A HN 0.324 nan 8.150 nan 0.000 0.444 23 T N -0.680 113.945 114.554 0.119 0.000 2.684 23 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 23 T C 1.627 176.423 174.700 0.161 0.000 1.036 23 T CA 1.745 63.917 62.100 0.119 0.000 1.148 23 T CB -0.448 68.492 68.868 0.119 0.000 0.863 23 T HN 0.496 nan 8.240 nan 0.000 0.436 24 F N 1.132 121.120 119.950 0.063 0.000 2.075 24 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 24 F C 2.695 178.566 175.800 0.117 0.000 1.113 24 F CA 0.858 58.901 58.000 0.071 0.000 1.218 24 F CB -1.072 37.964 39.000 0.060 0.000 0.984 24 F HN 0.238 nan 8.300 nan 0.000 0.472 25 C N -0.006 119.303 119.300 0.014 0.000 2.413 25 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 25 C C 2.797 177.828 174.990 0.069 0.000 1.228 25 C CA 1.618 60.641 59.018 0.008 0.000 1.731 25 C CB -1.321 26.483 27.740 0.107 0.000 2.042 25 C HN 0.420 nan 8.230 nan 0.000 0.468 26 V N 1.661 121.606 119.914 0.052 0.000 2.332 26 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 26 V C 2.867 179.005 176.094 0.073 0.000 1.055 26 V CA 2.359 64.698 62.300 0.065 0.000 1.038 26 V CB -1.418 30.430 31.823 0.042 0.000 0.651 26 V HN 0.716 nan 8.190 nan 0.000 0.450 27 A N -0.570 122.261 122.820 0.019 0.000 1.877 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 27 A C 2.453 180.035 177.584 -0.004 0.000 1.186 27 A CA 2.176 54.220 52.037 0.012 0.000 0.620 27 A CB -0.738 18.262 19.000 0.001 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.443 28 V N -2.077 117.747 119.914 -0.150 0.000 2.719 28 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 28 V C 1.957 178.003 176.094 -0.080 0.000 1.065 28 V CA 1.421 63.605 62.300 -0.193 0.000 1.086 28 V CB -0.546 30.975 31.823 -0.503 0.000 0.700 28 V HN 0.719 nan 8.190 nan 0.000 0.467 29 W N -0.526 120.740 121.300 -0.058 0.000 2.453 29 W HA 0.014 4.674 4.660 -0.000 0.000 0.289 29 W C 2.445 178.994 176.519 0.050 0.000 1.215 29 W CA 1.709 59.059 57.345 0.008 0.000 1.297 29 W CB -0.429 29.023 29.460 -0.014 0.000 1.113 29 W HN 0.025 nan 8.180 nan 0.000 0.551 30 V N -0.412 119.644 119.914 0.236 0.000 2.358 30 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 30 V C 1.829 178.014 176.094 0.152 0.000 1.047 30 V CA 2.012 64.409 62.300 0.161 0.000 1.035 30 V CB -1.080 30.814 31.823 0.119 0.000 0.658 30 V HN 0.245 nan 8.190 nan 0.000 0.452 31 Y N 0.075 120.391 120.300 0.027 0.000 2.114 31 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 31 Y C 2.615 178.517 175.900 0.005 0.000 1.143 31 Y CA 2.450 60.554 58.100 0.007 0.000 1.135 31 Y CB -0.197 38.250 38.460 -0.022 0.000 0.980 31 Y HN 0.174 nan 8.280 nan 0.000 0.499 32 M N -0.032 119.599 119.600 0.050 0.000 2.106 32 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 32 M C 2.069 178.368 176.300 -0.002 0.000 1.068 32 M CA 2.369 57.626 55.300 -0.072 0.000 1.100 32 M CB -0.392 32.110 32.600 -0.163 0.000 1.351 32 M HN 0.440 nan 8.290 nan 0.000 0.404 33 A N -0.647 122.261 122.820 0.146 0.000 2.016 33 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 33 A C 1.990 179.766 177.584 0.320 0.000 1.162 33 A CA 1.764 54.039 52.037 0.396 0.000 0.662 33 A CB -0.709 18.491 19.000 0.334 0.000 0.812 33 A HN 0.719 nan 8.150 nan 0.000 0.450 34 T N -5.238 109.363 114.554 0.079 0.000 2.969 34 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 34 T C 1.220 175.869 174.700 -0.084 0.000 1.021 34 T CA 0.336 62.451 62.100 0.024 0.000 1.003 34 T CB 0.217 69.090 68.868 0.009 0.000 1.040 34 T HN 0.253 nan 8.240 nan 0.000 0.492 35 Q N 0.802 120.438 119.800 -0.272 0.000 2.164 35 Q HA 0.420 4.760 4.340 -0.000 0.000 0.226 35 Q C 1.385 177.186 176.000 -0.330 0.000 0.813 35 Q CA 0.138 55.724 55.803 -0.362 0.000 0.978 35 Q CB 0.979 29.290 28.738 -0.711 0.000 1.149 35 Q HN 0.841 nan 8.270 nan 0.000 0.489 36 I N -4.808 115.606 120.570 -0.260 0.000 4.050 36 I HA 0.550 4.720 4.170 -0.000 0.000 0.327 36 I C 0.733 176.779 176.117 -0.118 0.000 1.473 36 I CA 0.117 61.305 61.300 -0.186 0.000 1.124 36 I CB 0.776 38.668 38.000 -0.181 0.000 1.129 36 I HN 0.042 nan 8.210 nan 0.000 0.428 37 G N 2.288 111.029 108.800 -0.099 0.000 2.130 37 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 37 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 37 G C 0.002 174.834 174.900 -0.113 0.000 0.999 37 G CA -0.156 44.897 45.100 -0.078 0.000 0.686 37 G HN 0.433 nan 8.290 nan 0.000 0.515 38 I N 0.660 121.133 120.570 -0.161 0.000 2.588 38 I HA 0.291 4.461 4.170 -0.000 0.000 0.283 38 I C 0.552 176.469 176.117 -0.335 0.000 1.119 38 I CA -0.188 60.916 61.300 -0.327 0.000 1.419 38 I CB 1.139 38.827 38.000 -0.520 0.000 1.394 38 I HN 0.127 nan 8.210 nan 0.000 0.562 39 E N 5.740 125.741 120.200 -0.331 0.000 2.081 39 E HA 0.141 4.491 4.350 -0.000 0.000 0.276 39 E C -0.312 176.156 176.600 -0.221 0.000 0.950 39 E CA -0.257 56.042 56.400 -0.169 0.000 0.776 39 E CB 0.535 30.184 29.700 -0.086 0.000 1.094 39 E HN 0.384 nan 8.360 nan 0.000 0.402 40 W N 3.183 124.478 121.300 -0.008 0.000 2.658 40 W HA 0.108 4.768 4.660 0.000 0.000 0.263 40 W C 0.463 176.981 176.519 -0.002 0.000 1.274 40 W CA 0.151 57.495 57.345 -0.001 0.000 1.343 40 W CB 0.143 29.604 29.460 0.002 0.000 1.106 40 W HN 0.619 nan 8.180 nan 0.000 0.615 41 N N 0.380 119.198 118.700 0.198 0.000 2.681 41 N HA -0.137 4.603 4.740 -0.000 0.000 0.259 41 N C -2.257 173.323 175.510 0.117 0.000 1.066 41 N CA 0.584 53.703 53.050 0.114 0.000 0.717 41 N CB -0.714 37.811 38.487 0.063 0.000 0.885 41 N HN 0.036 nan 8.380 nan 0.000 0.547 42 P HA 0.205 nan 4.420 nan 0.000 0.279 42 P C -0.156 177.171 177.300 0.045 0.000 1.282 42 P CA -0.539 62.607 63.100 0.076 0.000 0.788 42 P CB 0.599 32.330 31.700 0.052 0.000 1.139 43 S N 0.174 115.891 115.700 0.027 0.000 2.558 43 S HA 0.080 4.550 4.470 -0.000 0.000 0.288 43 S C -1.407 173.202 174.600 0.015 0.000 1.318 43 S CA -0.869 57.341 58.200 0.017 0.000 1.056 43 S CB -0.410 62.796 63.200 0.009 0.000 0.853 43 S HN 0.243 nan 8.310 nan 0.000 0.505 44 P HA 0.046 nan 4.420 nan 0.000 0.225 44 P C -0.019 177.287 177.300 0.009 0.000 1.156 44 P CA 0.113 63.220 63.100 0.011 0.000 0.787 44 P CB -0.147 31.558 31.700 0.009 0.000 0.802 45 V N 0.932 120.850 119.914 0.006 0.000 2.625 45 V HA 0.133 4.253 4.120 -0.000 0.000 0.305 45 V C 1.854 177.950 176.094 0.004 0.000 1.055 45 V CA 1.825 64.128 62.300 0.005 0.000 1.209 45 V CB -0.924 30.901 31.823 0.002 0.000 0.877 45 V HN 0.576 nan 8.190 nan 0.000 0.489 46 G N 4.319 113.122 108.800 0.005 0.000 2.184 46 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 46 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 46 G C 1.034 175.937 174.900 0.005 0.000 0.975 46 G CA 0.835 45.938 45.100 0.004 0.000 0.642 46 G HN 0.909 nan 8.290 nan 0.000 0.536 47 R N -1.129 119.375 120.500 0.007 0.000 2.635 47 R HA 0.432 4.772 4.340 -0.000 0.000 0.241 47 R C -0.126 176.181 176.300 0.013 0.000 0.941 47 R CA 0.571 56.676 56.100 0.009 0.000 1.014 47 R CB 0.624 30.929 30.300 0.008 0.000 1.517 47 R HN 0.346 nan 8.270 nan 0.000 0.594 48 V N 2.362 122.285 119.914 0.014 0.000 2.483 48 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 48 V C -0.356 175.750 176.094 0.019 0.000 1.035 48 V CA -0.454 61.856 62.300 0.017 0.000 0.896 48 V CB 1.860 33.694 31.823 0.018 0.000 0.986 48 V HN 0.167 nan 8.190 nan 0.000 0.447 49 T N 6.800 121.367 114.554 0.022 0.000 2.729 49 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 49 T C -2.225 172.495 174.700 0.033 0.000 0.928 49 T CA -0.721 61.394 62.100 0.025 0.000 1.045 49 T CB 0.762 69.644 68.868 0.022 0.000 0.902 49 T HN 0.489 nan 8.240 nan 0.000 0.500 50 P HA 0.276 nan 4.420 nan 0.000 0.266 50 P C -0.351 176.991 177.300 0.070 0.000 1.195 50 P CA -0.321 62.814 63.100 0.058 0.000 0.768 50 P CB 0.571 32.308 31.700 0.062 0.000 0.838 51 K N 1.466 121.923 120.400 0.096 0.000 2.435 51 K HA 0.249 4.569 4.320 -0.000 0.000 0.251 51 K C -0.516 176.165 176.600 0.135 0.000 0.954 51 K CA -0.768 55.573 56.287 0.089 0.000 0.820 51 K CB 1.425 33.967 32.500 0.070 0.000 1.292 51 K HN 0.256 nan 8.250 nan 0.000 0.436 52 E N 3.052 123.298 120.200 0.076 0.000 2.413 52 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 52 E C 0.128 176.773 176.600 0.075 0.000 1.015 52 E CA 0.347 56.757 56.400 0.017 0.000 0.916 52 E CB 0.364 30.023 29.700 -0.068 0.000 0.947 52 E HN 0.742 nan 8.360 nan 0.000 0.440 53 W N 3.128 124.429 121.300 0.002 0.000 2.835 53 W HA 0.221 4.881 4.660 -0.000 0.000 0.278 53 W C 0.780 177.299 176.519 0.001 0.000 1.075 53 W CA -0.501 56.845 57.345 0.002 0.000 1.439 53 W CB 0.104 29.565 29.460 0.002 0.000 0.927 53 W HN 0.311 nan 8.180 nan 0.000 0.604 54 R N 0.000 119.974 120.500 -0.876 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.559 56.100 -0.902 0.000 0.921 54 R CB 0.000 29.570 30.300 -1.216 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535