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 2nlq_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG AAKccK 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 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.847 40.800 0.078 0.000 0.688 2 H N -0.623 118.429 119.070 -0.030 0.000 2.319 2 H HA -0.204 4.352 4.556 0.000 0.000 0.299 2 H C 1.240 176.594 175.328 0.043 0.000 1.092 2 H CA 2.023 58.048 56.048 -0.037 0.000 1.302 2 H CB -0.059 29.774 29.762 0.118 0.000 1.373 2 H HN 0.491 nan 8.280 nan 0.000 0.497 3 Y N 1.812 122.040 120.300 -0.121 0.000 2.097 3 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 3 Y C 2.454 178.268 175.900 -0.143 0.000 1.152 3 Y CA 2.171 60.176 58.100 -0.159 0.000 1.136 3 Y CB -0.330 38.109 38.460 -0.034 0.000 0.975 3 Y HN 0.258 nan 8.280 nan 0.000 0.498 4 N N -0.547 118.237 118.700 0.140 0.000 2.166 4 N HA -0.222 4.519 4.740 0.000 0.000 0.186 4 N C 2.065 177.532 175.510 -0.070 0.000 1.019 4 N CA 1.318 54.398 53.050 0.050 0.000 0.856 4 N CB -1.132 37.395 38.487 0.067 0.000 0.993 4 N HN 0.491 nan 8.380 nan 0.000 0.426 5 c N 0.195 118.734 118.600 -0.101 0.000 2.413 5 c HA -0.039 4.531 4.570 0.000 0.000 0.277 5 c C 2.653 176.650 174.090 -0.155 0.000 1.228 5 c CA 0.711 56.968 56.329 -0.120 0.000 1.731 5 c CB -0.916 41.514 42.510 -0.132 0.000 2.042 5 c HN 0.226 nan 8.230 nan 0.000 0.468 6 V N 0.600 120.367 119.914 -0.246 0.000 2.379 6 V HA -0.122 3.998 4.120 0.000 0.000 0.245 6 V C 2.675 178.627 176.094 -0.237 0.000 1.044 6 V CA 2.301 64.451 62.300 -0.250 0.000 1.036 6 V CB -0.840 30.764 31.823 -0.366 0.000 0.664 6 V HN 0.613 nan 8.190 nan 0.000 0.453 7 S N 0.985 116.499 115.700 -0.310 0.000 2.383 7 S HA -0.183 4.287 4.470 0.000 0.000 0.229 7 S C 2.048 176.569 174.600 -0.133 0.000 1.030 7 S CA 1.788 59.837 58.200 -0.253 0.000 1.002 7 S CB -0.314 62.723 63.200 -0.272 0.000 0.829 7 S HN 0.817 nan 8.310 nan 0.000 0.467 8 S N -0.122 115.515 115.700 -0.105 0.000 2.593 8 S HA 0.397 4.868 4.470 0.000 0.000 0.217 8 S C 1.311 175.876 174.600 -0.059 0.000 0.966 8 S CA 0.594 58.755 58.200 -0.064 0.000 0.914 8 S CB 0.263 63.435 63.200 -0.047 0.000 0.776 8 S HN 0.757 nan 8.310 nan 0.000 0.523 9 G N -0.034 108.721 108.800 -0.075 0.000 2.144 9 G HA2 -0.034 3.927 3.960 0.000 0.000 0.218 9 G HA3 -0.034 3.927 3.960 0.000 0.000 0.218 9 G C 0.340 175.211 174.900 -0.048 0.000 0.988 9 G CA -0.289 44.777 45.100 -0.058 0.000 0.659 9 G HN 1.011 nan 8.290 nan 0.000 0.522 10 G N -0.760 108.003 108.800 -0.061 0.000 2.535 10 G HA2 0.750 4.710 3.960 0.000 0.000 0.303 10 G HA3 0.750 4.710 3.960 0.000 0.000 0.303 10 G C -0.124 174.743 174.900 -0.055 0.000 1.237 10 G CA 0.193 45.262 45.100 -0.052 0.000 0.986 10 G HN 1.134 nan 8.290 nan 0.000 0.494 11 Q N -1.935 117.840 119.800 -0.042 0.000 2.389 11 Q HA 0.534 4.874 4.340 0.000 0.000 0.277 11 Q C -1.456 174.513 176.000 -0.052 0.000 1.082 11 Q CA -0.854 54.932 55.803 -0.027 0.000 0.810 11 Q CB 1.639 30.380 28.738 0.005 0.000 1.374 11 Q HN 0.412 nan 8.270 nan 0.000 0.422 12 c N 2.833 121.400 118.600 -0.054 0.000 2.415 12 c HA 0.661 5.231 4.570 0.000 0.000 0.369 12 c C -0.235 173.806 174.090 -0.082 0.000 1.279 12 c CA -0.333 55.889 56.329 -0.178 0.000 1.886 12 c CB -1.068 41.206 42.510 -0.394 0.000 2.468 12 c HN 0.649 nan 8.230 nan 0.000 0.553 13 L N 2.301 123.455 121.223 -0.115 0.000 2.409 13 L HA 0.338 4.678 4.340 0.000 0.000 0.262 13 L C -0.233 176.602 176.870 -0.057 0.000 0.992 13 L CA -0.601 54.235 54.840 -0.006 0.000 0.817 13 L CB 1.738 43.815 42.059 0.029 0.000 1.350 13 L HN 0.629 nan 8.230 nan 0.000 0.411 14 Y N -0.021 120.314 120.300 0.058 0.000 2.420 14 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 14 Y C 1.945 177.861 175.900 0.028 0.000 1.119 14 Y CA 1.008 59.140 58.100 0.053 0.000 1.229 14 Y CB 0.425 38.925 38.460 0.066 0.000 1.026 14 Y HN 0.722 nan 8.280 nan 0.000 0.554 15 S N -0.055 115.743 115.700 0.163 0.000 2.626 15 S HA 0.707 5.177 4.470 0.000 0.000 0.243 15 S C 0.386 175.013 174.600 0.046 0.000 1.116 15 S CA -0.380 57.875 58.200 0.092 0.000 1.089 15 S CB 0.009 63.256 63.200 0.078 0.000 1.180 15 S HN 0.095 nan 8.310 nan 0.000 0.523 16 A N -0.185 122.651 122.820 0.028 0.000 2.322 16 A HA 0.551 4.872 4.320 0.000 0.000 0.269 16 A C 0.285 177.869 177.584 -0.000 0.000 1.094 16 A CA -0.571 51.470 52.037 0.007 0.000 0.807 16 A CB -0.484 18.515 19.000 -0.003 0.000 1.047 16 A HN 0.864 nan 8.150 nan 0.000 0.487 17 c N 3.017 121.610 118.600 -0.012 0.000 2.644 17 c HA 0.438 5.008 4.570 0.000 0.000 0.417 17 c C -1.288 172.785 174.090 -0.028 0.000 1.304 17 c CA -0.522 55.797 56.329 -0.016 0.000 2.035 17 c CB -0.379 42.119 42.510 -0.020 0.000 2.673 17 c HN 0.759 nan 8.230 nan 0.000 0.602 18 P HA 0.197 nan 4.420 nan 0.000 0.274 18 P C -0.071 177.176 177.300 -0.089 0.000 1.256 18 P CA -0.420 62.655 63.100 -0.042 0.000 0.795 18 P CB 0.525 32.218 31.700 -0.012 0.000 1.038 19 I N 0.768 121.233 120.570 -0.176 0.000 2.919 19 I HA -0.180 3.990 4.170 0.000 0.000 0.303 19 I C 0.338 176.257 176.117 -0.331 0.000 1.221 19 I CA 0.584 61.631 61.300 -0.422 0.000 1.444 19 I CB -0.707 36.901 38.000 -0.653 0.000 1.331 19 I HN 0.447 nan 8.210 nan 0.000 0.572 20 F N 2.137 122.085 119.950 -0.003 0.000 2.884 20 F HA -0.261 4.266 4.527 -0.000 0.000 0.294 20 F C 0.588 176.383 175.800 -0.007 0.000 0.723 20 F CA 0.557 58.554 58.000 -0.005 0.000 1.294 20 F CB -2.335 36.662 39.000 -0.005 0.000 1.551 20 F HN 0.681 nan 8.300 nan 0.000 0.363 21 T N -1.710 112.889 114.554 0.075 0.000 2.901 21 T HA 0.811 5.161 4.350 0.000 0.000 0.293 21 T C -0.645 174.061 174.700 0.010 0.000 1.084 21 T CA -0.514 61.612 62.100 0.044 0.000 1.008 21 T CB 3.560 72.445 68.868 0.028 0.000 1.170 21 T HN 0.395 nan 8.240 nan 0.000 0.509 22 K N 0.467 120.870 120.400 0.006 0.000 2.495 22 K HA 0.663 4.983 4.320 0.000 0.000 0.268 22 K C -1.110 175.482 176.600 -0.013 0.000 1.008 22 K CA -1.255 55.028 56.287 -0.007 0.000 0.882 22 K CB 1.355 33.853 32.500 -0.002 0.000 1.443 22 K HN 0.541 nan 8.250 nan 0.000 0.447 23 I N 2.001 122.561 120.570 -0.018 0.000 2.587 23 I HA -0.036 4.134 4.170 0.000 0.000 0.284 23 I C -0.206 175.897 176.117 -0.023 0.000 1.134 23 I CA 0.483 61.768 61.300 -0.025 0.000 1.410 23 I CB 0.241 38.226 38.000 -0.024 0.000 1.392 23 I HN 0.420 nan 8.210 nan 0.000 0.545 24 Q N 5.977 125.759 119.800 -0.030 0.000 3.300 24 Q HA 0.520 4.860 4.340 0.000 0.000 0.271 24 Q C 0.072 176.050 176.000 -0.037 0.000 0.926 24 Q CA -0.529 55.258 55.803 -0.027 0.000 0.788 24 Q CB 1.676 30.401 28.738 -0.023 0.000 1.385 24 Q HN 0.985 nan 8.270 nan 0.000 0.424 25 G N 0.831 109.607 108.800 -0.039 0.000 2.483 25 G HA2 -0.110 3.850 3.960 0.000 0.000 0.521 25 G HA3 -0.110 3.850 3.960 0.000 0.000 0.521 25 G C -0.460 174.399 174.900 -0.069 0.000 1.278 25 G CA -0.420 44.652 45.100 -0.046 0.000 0.965 25 G HN 0.504 nan 8.290 nan 0.000 0.504 26 T N -3.164 111.342 114.554 -0.081 0.000 2.883 26 T HA 0.778 5.128 4.350 0.000 0.000 0.296 26 T C -0.354 174.246 174.700 -0.166 0.000 1.117 26 T CA -0.008 62.024 62.100 -0.114 0.000 1.006 26 T CB 1.939 70.764 68.868 -0.072 0.000 1.191 26 T HN 1.750 nan 8.240 nan 0.000 0.508 27 c N 0.563 119.000 118.600 -0.272 0.000 3.090 27 c HA 0.695 5.265 4.570 0.000 0.000 0.305 27 c C -1.024 172.885 174.090 -0.301 0.000 1.292 27 c CA -0.771 55.300 56.329 -0.431 0.000 1.482 27 c CB -0.105 41.843 42.510 -0.936 0.000 1.897 27 c HN 1.121 nan 8.230 nan 0.000 0.469 28 Y N 1.092 121.375 120.300 -0.028 0.000 3.128 28 Y HA -0.208 4.342 4.550 0.000 0.000 0.187 28 Y C 0.930 176.827 175.900 -0.005 0.000 1.597 28 Y CA -0.083 58.000 58.100 -0.028 0.000 1.183 28 Y CB -0.987 37.428 38.460 -0.075 0.000 1.454 28 Y HN 0.902 nan 8.280 nan 0.000 0.460 29 R N -1.296 119.290 120.500 0.143 0.000 3.422 29 R HA -0.237 4.103 4.340 0.000 0.000 0.267 29 R C 1.129 177.467 176.300 0.062 0.000 1.074 29 R CA 1.614 57.767 56.100 0.087 0.000 0.718 29 R CB -2.103 28.249 30.300 0.087 0.000 1.157 29 R HN 1.634 nan 8.270 nan 0.000 0.440 30 G N -2.176 106.644 108.800 0.033 0.000 2.179 30 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 30 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 30 G C 0.969 175.873 174.900 0.007 0.000 0.977 30 G CA 0.777 45.880 45.100 0.006 0.000 0.641 30 G HN 0.912 nan 8.290 nan 0.000 0.533 31 A N -0.455 122.391 122.820 0.043 0.000 2.119 31 A HA 0.718 5.038 4.320 0.000 0.000 0.216 31 A C 1.545 179.102 177.584 -0.045 0.000 1.152 31 A CA 2.032 54.122 52.037 0.088 0.000 0.708 31 A CB -0.132 19.014 19.000 0.244 0.000 0.805 31 A HN 2.092 nan 8.150 nan 0.000 0.460 32 A N -0.566 122.098 122.820 -0.261 0.000 2.387 32 A HA 0.693 5.013 4.320 0.000 0.000 0.303 32 A C -0.467 176.949 177.584 -0.279 0.000 1.145 32 A CA -0.776 50.981 52.037 -0.467 0.000 0.801 32 A CB 0.848 19.320 19.000 -0.882 0.000 1.342 32 A HN 0.253 nan 8.150 nan 0.000 0.440 33 K N -0.318 119.945 120.400 -0.228 0.000 2.123 33 K HA 0.462 4.782 4.320 0.000 0.000 0.259 33 K C -0.810 175.686 176.600 -0.174 0.000 0.960 33 K CA -0.365 55.831 56.287 -0.152 0.000 0.872 33 K CB 1.732 34.180 32.500 -0.086 0.000 1.079 33 K HN 0.586 nan 8.250 nan 0.000 0.440 34 c N 3.524 122.041 118.600 -0.137 0.000 2.303 34 c HA 0.354 4.924 4.570 0.000 0.000 0.341 34 c C -0.080 173.966 174.090 -0.073 0.000 1.244 34 c CA -0.591 55.669 56.329 -0.115 0.000 1.765 34 c CB -1.374 41.075 42.510 -0.102 0.000 2.379 34 c HN 0.764 nan 8.230 nan 0.000 0.530 35 c N 7.286 125.850 118.600 -0.060 0.000 2.273 35 c HA 0.672 5.242 4.570 0.000 0.000 0.328 35 c C 0.160 174.236 174.090 -0.024 0.000 1.275 35 c CA -0.497 55.812 56.329 -0.034 0.000 1.704 35 c CB -0.532 41.964 42.510 -0.023 0.000 2.326 35 c HN 0.944 nan 8.230 nan 0.000 0.517 36 K N 0.000 120.391 120.400 -0.015 0.000 2.780 36 K HA 0.000 4.320 4.320 0.000 0.000 0.191 36 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 36 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543