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 2nlp_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIEGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.844 40.800 0.074 0.000 0.688 2 H N -0.685 118.353 119.070 -0.053 0.000 2.352 2 H HA -0.210 4.347 4.556 0.000 0.000 0.299 2 H C 1.182 176.522 175.328 0.020 0.000 1.097 2 H CA 2.023 58.030 56.048 -0.069 0.000 1.311 2 H CB 0.033 29.835 29.762 0.067 0.000 1.377 2 H HN 0.482 nan 8.280 nan 0.000 0.504 3 Y N 1.653 121.882 120.300 -0.119 0.000 2.114 3 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 3 Y C 2.434 178.247 175.900 -0.144 0.000 1.143 3 Y CA 1.965 59.967 58.100 -0.163 0.000 1.135 3 Y CB -0.304 38.131 38.460 -0.041 0.000 0.980 3 Y HN 0.220 nan 8.280 nan 0.000 0.499 4 N N -0.434 118.342 118.700 0.127 0.000 2.188 4 N HA -0.213 4.527 4.740 0.000 0.000 0.184 4 N C 2.103 177.572 175.510 -0.069 0.000 1.018 4 N CA 1.256 54.340 53.050 0.057 0.000 0.858 4 N CB -1.082 37.453 38.487 0.079 0.000 0.989 4 N HN 0.490 nan 8.380 nan 0.000 0.426 5 c N 0.467 119.008 118.600 -0.098 0.000 2.386 5 c HA -0.083 4.487 4.570 0.000 0.000 0.279 5 c C 2.688 176.678 174.090 -0.166 0.000 1.208 5 c CA 0.874 57.128 56.329 -0.125 0.000 1.747 5 c CB -0.956 41.472 42.510 -0.136 0.000 2.046 5 c HN 0.234 nan 8.230 nan 0.000 0.453 6 V N 0.849 120.606 119.914 -0.262 0.000 2.427 6 V HA -0.146 3.974 4.120 0.000 0.000 0.248 6 V C 2.664 178.603 176.094 -0.258 0.000 1.051 6 V CA 2.368 64.509 62.300 -0.266 0.000 1.048 6 V CB -0.932 30.681 31.823 -0.351 0.000 0.666 6 V HN 0.644 nan 8.190 nan 0.000 0.456 7 S N 0.009 115.506 115.700 -0.338 0.000 2.383 7 S HA -0.197 4.273 4.470 0.000 0.000 0.229 7 S C 2.142 176.659 174.600 -0.138 0.000 1.030 7 S CA 1.743 59.781 58.200 -0.271 0.000 1.002 7 S CB -0.305 62.720 63.200 -0.292 0.000 0.829 7 S HN 0.575 nan 8.310 nan 0.000 0.467 8 S N -0.410 115.223 115.700 -0.111 0.000 2.515 8 S HA 0.212 4.682 4.470 0.000 0.000 0.231 8 S C 1.514 176.077 174.600 -0.063 0.000 0.987 8 S CA 0.717 58.876 58.200 -0.068 0.000 0.936 8 S CB -0.012 63.152 63.200 -0.061 0.000 0.766 8 S HN 0.790 nan 8.310 nan 0.000 0.528 9 G N 0.377 109.130 108.800 -0.078 0.000 2.159 9 G HA2 -0.128 3.833 3.960 0.000 0.000 0.227 9 G HA3 -0.128 3.833 3.960 0.000 0.000 0.227 9 G C 0.216 175.084 174.900 -0.053 0.000 0.986 9 G CA -0.212 44.852 45.100 -0.059 0.000 0.651 9 G HN 0.796 nan 8.290 nan 0.000 0.523 10 G N -1.202 107.557 108.800 -0.069 0.000 2.531 10 G HA2 0.655 4.615 3.960 0.000 0.000 0.313 10 G HA3 0.655 4.615 3.960 0.000 0.000 0.313 10 G C -0.459 174.404 174.900 -0.062 0.000 1.238 10 G CA -0.055 45.009 45.100 -0.060 0.000 0.994 10 G HN 0.504 nan 8.290 nan 0.000 0.493 11 Q N -1.368 118.404 119.800 -0.046 0.000 2.323 11 Q HA 0.406 4.746 4.340 0.000 0.000 0.271 11 Q C -1.223 174.749 176.000 -0.048 0.000 1.048 11 Q CA -0.688 55.099 55.803 -0.026 0.000 0.792 11 Q CB 1.917 30.655 28.738 0.000 0.000 1.280 11 Q HN 0.568 nan 8.270 nan 0.000 0.441 12 c N 4.626 123.199 118.600 -0.045 0.000 2.482 12 c HA 0.559 5.129 4.570 0.000 0.000 0.378 12 c C -0.249 173.797 174.090 -0.074 0.000 1.284 12 c CA -0.406 55.824 56.329 -0.165 0.000 1.826 12 c CB -1.185 41.070 42.510 -0.425 0.000 2.473 12 c HN 0.629 nan 8.230 nan 0.000 0.562 13 L N 2.684 123.838 121.223 -0.116 0.000 2.455 13 L HA 0.295 4.635 4.340 0.000 0.000 0.264 13 L C -0.295 176.550 176.870 -0.042 0.000 0.968 13 L CA -0.553 54.283 54.840 -0.006 0.000 0.827 13 L CB 1.743 43.820 42.059 0.030 0.000 1.317 13 L HN 0.646 nan 8.230 nan 0.000 0.407 14 Y N 0.069 120.416 120.300 0.078 0.000 2.337 14 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 14 Y C 1.920 177.841 175.900 0.036 0.000 1.123 14 Y CA 0.639 58.778 58.100 0.065 0.000 1.201 14 Y CB 0.282 38.786 38.460 0.073 0.000 1.011 14 Y HN 0.666 nan 8.280 nan 0.000 0.545 15 S N 0.468 116.280 115.700 0.186 0.000 2.598 15 S HA 0.598 5.068 4.470 0.000 0.000 0.267 15 S C 0.496 175.130 174.600 0.057 0.000 1.189 15 S CA -0.691 57.570 58.200 0.102 0.000 1.010 15 S CB 0.383 63.633 63.200 0.083 0.000 1.084 15 S HN 0.237 nan 8.310 nan 0.000 0.541 16 A N -0.642 122.198 122.820 0.033 0.000 2.386 16 A HA 0.391 4.711 4.320 0.000 0.000 0.246 16 A C 0.457 178.045 177.584 0.006 0.000 1.089 16 A CA -0.533 51.511 52.037 0.013 0.000 0.790 16 A CB -0.699 18.301 19.000 -0.000 0.000 1.042 16 A HN 0.887 nan 8.150 nan 0.000 0.497 17 c N 2.594 121.191 118.600 -0.006 0.000 2.644 17 c HA 0.439 5.009 4.570 0.000 0.000 0.417 17 c C -1.338 172.740 174.090 -0.021 0.000 1.304 17 c CA -0.577 55.746 56.329 -0.010 0.000 2.035 17 c CB -0.355 42.147 42.510 -0.013 0.000 2.673 17 c HN 0.747 nan 8.230 nan 0.000 0.602 18 P HA 0.143 nan 4.420 nan 0.000 0.274 18 P C -0.009 177.241 177.300 -0.082 0.000 1.260 18 P CA -0.368 62.711 63.100 -0.036 0.000 0.793 18 P CB 0.459 32.156 31.700 -0.005 0.000 1.048 19 I N 0.656 121.126 120.570 -0.168 0.000 2.845 19 I HA -0.136 4.034 4.170 0.000 0.000 0.296 19 I C 0.338 176.257 176.117 -0.330 0.000 1.216 19 I CA 0.438 61.486 61.300 -0.421 0.000 1.438 19 I CB -0.708 36.910 38.000 -0.637 0.000 1.342 19 I HN 0.443 nan 8.210 nan 0.000 0.577 20 F N 2.210 122.159 119.950 -0.002 0.000 2.884 20 F HA -0.254 4.273 4.527 0.000 0.000 0.294 20 F C 0.569 176.365 175.800 -0.007 0.000 0.723 20 F CA 0.538 58.536 58.000 -0.004 0.000 1.294 20 F CB -2.203 36.794 39.000 -0.004 0.000 1.551 20 F HN 0.668 nan 8.300 nan 0.000 0.363 21 T N -1.629 112.981 114.554 0.093 0.000 2.901 21 T HA 0.780 5.130 4.350 0.000 0.000 0.293 21 T C -0.665 174.048 174.700 0.021 0.000 1.084 21 T CA -0.704 61.429 62.100 0.055 0.000 1.008 21 T CB 3.456 72.345 68.868 0.035 0.000 1.170 21 T HN 0.355 nan 8.240 nan 0.000 0.509 22 K N 0.823 121.231 120.400 0.014 0.000 2.466 22 K HA 0.654 4.974 4.320 0.000 0.000 0.260 22 K C -0.856 175.740 176.600 -0.008 0.000 1.011 22 K CA -1.218 55.070 56.287 0.001 0.000 0.871 22 K CB 1.653 34.157 32.500 0.006 0.000 1.404 22 K HN 0.587 nan 8.250 nan 0.000 0.450 23 I N 1.539 122.102 120.570 -0.012 0.000 2.598 23 I HA -0.018 4.152 4.170 0.000 0.000 0.284 23 I C -0.178 175.928 176.117 -0.019 0.000 1.140 23 I CA 0.703 61.991 61.300 -0.020 0.000 1.420 23 I CB 0.201 38.190 38.000 -0.019 0.000 1.387 23 I HN 0.601 nan 8.210 nan 0.000 0.553 24 E N 5.388 125.571 120.200 -0.027 0.000 3.079 24 E HA 0.427 4.777 4.350 0.000 0.000 0.329 24 E C -0.151 176.428 176.600 -0.036 0.000 1.166 24 E CA -0.447 55.938 56.400 -0.026 0.000 0.876 24 E CB 1.197 30.884 29.700 -0.021 0.000 1.479 24 E HN 0.929 nan 8.360 nan 0.000 0.384 25 G N 1.079 109.856 108.800 -0.037 0.000 2.498 25 G HA2 -0.109 3.851 3.960 0.000 0.000 0.651 25 G HA3 -0.109 3.851 3.960 0.000 0.000 0.651 25 G C -0.216 174.645 174.900 -0.064 0.000 1.284 25 G CA -0.449 44.624 45.100 -0.044 0.000 0.950 25 G HN 0.393 nan 8.290 nan 0.000 0.511 26 T N -3.132 111.378 114.554 -0.073 0.000 2.907 26 T HA 0.802 5.152 4.350 0.000 0.000 0.290 26 T C -0.250 174.358 174.700 -0.154 0.000 1.066 26 T CA -0.031 62.007 62.100 -0.103 0.000 1.012 26 T CB 2.000 70.828 68.868 -0.067 0.000 1.184 26 T HN 1.738 nan 8.240 nan 0.000 0.522 27 c N 0.228 118.680 118.600 -0.247 0.000 3.173 27 c HA 0.683 5.253 4.570 0.000 0.000 0.310 27 c C -1.167 172.751 174.090 -0.287 0.000 1.306 27 c CA -0.802 55.282 56.329 -0.409 0.000 1.426 27 c CB -0.071 41.905 42.510 -0.890 0.000 1.800 27 c HN 1.118 nan 8.230 nan 0.000 0.470 28 Y N 1.139 121.417 120.300 -0.038 0.000 3.059 28 Y HA -0.205 4.346 4.550 0.001 0.000 0.171 28 Y C 0.951 176.848 175.900 -0.006 0.000 1.717 28 Y CA -0.045 58.032 58.100 -0.039 0.000 1.069 28 Y CB -0.996 37.402 38.460 -0.102 0.000 1.470 28 Y HN 0.891 nan 8.280 nan 0.000 0.414 29 R N -1.209 119.377 120.500 0.144 0.000 3.416 29 R HA -0.248 4.092 4.340 0.000 0.000 0.263 29 R C 1.151 177.488 176.300 0.063 0.000 1.053 29 R CA 1.560 57.713 56.100 0.088 0.000 0.705 29 R CB -2.082 28.271 30.300 0.089 0.000 1.124 29 R HN 1.658 nan 8.270 nan 0.000 0.444 30 G N -0.891 107.929 108.800 0.033 0.000 2.179 30 G HA2 -0.397 3.563 3.960 0.000 0.000 0.260 30 G HA3 -0.397 3.563 3.960 0.000 0.000 0.260 30 G C 0.846 175.753 174.900 0.012 0.000 0.977 30 G CA 0.741 45.846 45.100 0.009 0.000 0.641 30 G HN 0.466 nan 8.290 nan 0.000 0.533 31 K N 0.172 120.597 120.400 0.043 0.000 2.426 31 K HA 0.547 4.867 4.320 0.000 0.000 0.193 31 K C 1.108 177.706 176.600 -0.005 0.000 1.028 31 K CA 0.783 57.122 56.287 0.087 0.000 1.047 31 K CB 0.535 33.167 32.500 0.220 0.000 0.821 31 K HN 0.650 nan 8.250 nan 0.000 0.513 32 A N 1.050 123.757 122.820 -0.188 0.000 2.485 32 A HA 0.539 4.859 4.320 0.000 0.000 0.292 32 A C -1.041 176.394 177.584 -0.249 0.000 1.147 32 A CA -0.886 50.923 52.037 -0.380 0.000 0.750 32 A CB 1.235 19.746 19.000 -0.815 0.000 1.331 32 A HN -0.144 nan 8.150 nan 0.000 0.419 33 K N -0.000 120.277 120.400 -0.205 0.000 2.130 33 K HA 0.406 4.726 4.320 0.000 0.000 0.268 33 K C -0.775 175.728 176.600 -0.161 0.000 0.983 33 K CA -0.311 55.894 56.287 -0.136 0.000 0.893 33 K CB 1.516 33.971 32.500 -0.073 0.000 1.066 33 K HN 0.651 nan 8.250 nan 0.000 0.450 34 c N 3.490 122.013 118.600 -0.128 0.000 2.303 34 c HA 0.381 4.951 4.570 0.000 0.000 0.341 34 c C 0.095 174.144 174.090 -0.069 0.000 1.244 34 c CA -0.496 55.767 56.329 -0.111 0.000 1.765 34 c CB -1.266 41.183 42.510 -0.101 0.000 2.379 34 c HN 0.717 nan 8.230 nan 0.000 0.530 35 c N 7.147 125.714 118.600 -0.056 0.000 2.329 35 c HA 0.692 5.262 4.570 0.000 0.000 0.329 35 c C 0.200 174.277 174.090 -0.022 0.000 1.275 35 c CA -0.504 55.807 56.329 -0.030 0.000 1.726 35 c CB 0.027 42.526 42.510 -0.019 0.000 2.291 35 c HN 0.934 nan 8.230 nan 0.000 0.514 36 K N 0.000 120.393 120.400 -0.011 0.000 2.780 36 K HA 0.000 4.320 4.320 0.000 0.000 0.191 36 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 36 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543