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 2emy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE NPYECHECGK AFSRKYQLIS HQRTHAGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N -0.227 115.471 115.700 -0.005 0.000 2.668 2 S HA 0.170 4.637 4.470 -0.005 0.000 0.244 2 S C -0.952 173.644 174.600 -0.006 0.000 1.140 2 S CA -0.026 58.171 58.200 -0.005 0.000 1.134 2 S CB 0.926 64.123 63.200 -0.004 0.000 0.954 2 S HN -0.067 8.241 8.310 -0.004 0.000 0.490 3 S N 3.504 119.200 115.700 -0.007 0.000 2.426 3 S HA 0.079 4.545 4.470 -0.007 0.000 0.236 3 S C -0.402 174.193 174.600 -0.009 0.000 1.368 3 S CA 0.095 58.291 58.200 -0.007 0.000 1.154 3 S CB 0.387 63.583 63.200 -0.007 0.000 1.037 3 S HN -0.130 8.176 8.310 -0.006 0.000 0.481 4 G N 3.050 111.844 108.800 -0.010 0.000 2.716 4 G HA2 0.099 4.051 3.960 -0.013 0.000 0.296 4 G HA3 0.099 4.051 3.960 -0.013 0.000 0.296 4 G C -0.732 174.159 174.900 -0.015 0.000 0.811 4 G CA -0.350 44.743 45.100 -0.013 0.000 1.758 4 G HN 0.397 8.681 8.290 -0.009 0.000 0.512 5 S N 5.743 121.434 115.700 -0.015 0.000 2.642 5 S HA 0.083 4.544 4.470 -0.016 0.000 0.309 5 S C -0.303 174.284 174.600 -0.022 0.000 1.125 5 S CA -0.146 58.044 58.200 -0.017 0.000 1.055 5 S CB 0.289 63.480 63.200 -0.014 0.000 1.157 5 S HN -0.188 8.114 8.310 -0.014 0.000 0.513 6 S N 5.794 121.478 115.700 -0.025 0.000 2.608 6 S HA 0.043 4.491 4.470 -0.037 0.000 0.261 6 S C 0.711 175.289 174.600 -0.037 0.000 1.314 6 S CA 0.237 58.416 58.200 -0.034 0.000 0.992 6 S CB 0.877 64.056 63.200 -0.035 0.000 0.935 6 S HN -0.050 8.247 8.310 -0.022 0.000 0.564 7 G N 0.945 109.715 108.800 -0.050 0.000 4.828 7 G HA2 0.063 3.999 3.960 -0.039 0.000 0.294 7 G HA3 0.063 3.989 3.960 -0.056 0.000 0.294 7 G C -1.650 173.212 174.900 -0.063 0.000 1.288 7 G CA -0.001 45.068 45.100 -0.051 0.000 0.987 7 G HN 0.107 8.362 8.290 -0.059 0.000 0.587 8 T N 1.451 115.971 114.554 -0.056 0.000 2.864 8 T HA 0.237 4.545 4.350 -0.070 0.000 0.310 8 T C -0.134 174.544 174.700 -0.038 0.000 1.040 8 T CA -0.508 61.557 62.100 -0.059 0.000 0.977 8 T CB -0.171 68.657 68.868 -0.066 0.000 0.976 8 T HN -0.551 7.661 8.240 -0.047 0.000 0.459 9 G N 5.873 114.656 108.800 -0.029 0.000 2.553 9 G HA2 0.053 4.001 3.960 -0.019 0.000 0.190 9 G HA3 0.053 4.004 3.960 -0.014 0.000 0.190 9 G C -0.840 174.053 174.900 -0.011 0.000 1.217 9 G CA 0.694 45.784 45.100 -0.018 0.000 0.654 9 G HN 0.328 8.599 8.290 -0.032 0.000 0.727 10 E N 3.238 123.437 120.200 -0.002 0.000 2.751 10 E HA 0.231 4.580 4.350 -0.001 0.000 0.219 10 E C -1.602 175.013 176.600 0.026 0.000 1.060 10 E CA -0.753 55.651 56.400 0.008 0.000 0.893 10 E CB -0.853 28.857 29.700 0.017 0.000 1.300 10 E HN 0.098 8.457 8.360 -0.001 0.000 0.433 11 N N 2.162 120.872 118.700 0.016 0.000 2.776 11 N HA 0.483 5.393 4.740 0.117 -0.100 0.245 11 N C -1.431 174.092 175.510 0.021 0.000 1.121 11 N CA -1.649 51.434 53.050 0.056 0.000 0.852 11 N CB 1.230 39.731 38.487 0.024 0.000 1.142 11 N HN -0.098 8.280 8.380 -0.003 0.000 0.514 12 P HA -0.012 4.298 4.420 -0.183 0.000 0.239 12 P C -1.274 175.768 177.300 -0.430 0.000 1.184 12 P CA 1.062 63.991 63.100 -0.286 0.000 0.760 12 P CB 0.357 31.786 31.700 -0.452 0.000 0.884 13 Y N -0.630 119.718 120.300 0.081 0.000 2.464 13 Y HA 0.152 4.747 4.550 0.075 0.000 0.326 13 Y C -1.912 174.101 175.900 0.187 0.000 0.969 13 Y CA -1.560 56.603 58.100 0.105 0.000 1.270 13 Y CB 0.285 38.795 38.460 0.082 0.000 1.103 13 Y HN -0.693 7.613 8.280 0.188 0.088 0.491 14 E N 2.413 122.751 120.200 0.229 0.000 2.195 14 E HA 0.474 5.138 4.350 0.270 -0.152 0.271 14 E C -1.670 175.035 176.600 0.175 0.000 0.923 14 E CA -1.887 54.634 56.400 0.202 0.000 0.790 14 E CB 3.423 33.180 29.700 0.094 0.000 1.155 14 E HN 0.054 8.507 8.360 0.154 0.000 0.402 15 C N 4.139 123.554 119.300 0.192 0.000 2.632 15 C HA -0.004 4.426 4.460 -0.050 0.000 0.415 15 C C 0.596 175.593 174.990 0.013 0.000 1.332 15 C CA -0.206 58.856 59.018 0.073 0.000 1.874 15 C CB 0.901 28.775 27.740 0.224 0.000 2.596 15 C HN 0.250 8.501 8.230 0.243 0.125 0.590 16 H N 4.047 123.153 119.070 0.060 0.000 2.610 16 H HA 0.151 4.720 4.556 0.021 0.000 0.302 16 H C -0.726 174.578 175.328 -0.040 0.000 1.063 16 H CA 0.495 56.551 56.048 0.014 0.000 1.159 16 H CB -1.083 28.684 29.762 0.009 0.000 1.427 16 H HN 0.547 8.431 8.280 -0.660 0.000 0.553 17 E N -0.059 120.112 120.200 -0.049 0.000 2.520 17 E HA 0.045 4.353 4.350 -0.071 0.000 0.201 17 E C -0.085 176.455 176.600 -0.102 0.000 0.894 17 E CA 1.150 57.439 56.400 -0.185 0.000 1.161 17 E CB 1.449 30.713 29.700 -0.727 0.000 1.137 17 E HN 0.086 8.284 8.360 -0.078 0.116 0.510 18 C N -3.167 116.143 119.300 0.016 0.000 2.406 18 C HA 0.392 4.912 4.460 0.101 0.000 0.343 18 C C 0.685 175.728 174.990 0.088 0.000 1.397 18 C CA -0.238 58.859 59.018 0.131 0.000 2.069 18 C CB 2.605 30.534 27.740 0.315 0.000 2.374 18 C HN -0.161 8.097 8.230 0.047 0.000 0.545 19 G N 0.598 109.448 108.800 0.083 0.000 2.161 19 G HA2 -0.296 3.799 3.960 0.048 0.000 0.140 19 G HA3 -0.296 3.683 3.960 0.031 0.000 0.140 19 G C -0.874 174.027 174.900 0.001 0.000 1.040 19 G CA -0.467 44.659 45.100 0.043 0.000 0.735 19 G HN -0.410 7.950 8.290 0.117 0.000 0.496 20 K N 0.384 120.777 120.400 -0.011 0.000 2.132 20 K HA 0.120 4.304 4.320 -0.227 0.000 0.240 20 K C -1.486 175.010 176.600 -0.173 0.000 1.036 20 K CA -0.152 56.019 56.287 -0.194 0.000 0.888 20 K CB 1.328 33.574 32.500 -0.423 0.000 1.071 20 K HN -0.499 7.790 8.250 0.065 0.000 0.502 21 A N 0.190 122.714 122.820 -0.493 0.000 2.449 21 A HA 0.637 5.136 4.320 0.029 -0.162 0.302 21 A C -1.399 175.786 177.584 -0.665 0.000 1.048 21 A CA -0.927 50.931 52.037 -0.298 0.000 0.708 21 A CB 2.653 21.556 19.000 -0.162 0.000 1.274 21 A HN 0.190 7.898 8.150 -0.736 0.000 0.410 22 F N -0.283 119.665 119.950 -0.002 0.000 2.613 22 F HA 0.293 4.786 4.527 -0.055 0.000 0.314 22 F C -0.572 175.279 175.800 0.086 0.000 1.075 22 F CA -1.116 56.873 58.000 -0.019 0.000 0.945 22 F CB 4.016 42.953 39.000 -0.105 0.000 1.310 22 F HN 0.681 9.098 8.300 0.368 0.104 0.467 23 S N 0.734 116.564 115.700 0.217 0.000 2.345 23 S HA -0.137 4.514 4.470 0.218 -0.050 0.219 23 S C 0.108 174.886 174.600 0.297 0.000 1.031 23 S CA 2.762 61.089 58.200 0.212 0.000 0.984 23 S CB 0.565 63.837 63.200 0.120 0.000 0.874 23 S HN 0.022 8.631 8.310 0.157 -0.204 0.451 24 R N -0.826 119.680 120.500 0.011 0.000 2.700 24 R HA 0.154 4.368 4.340 -0.210 0.000 0.253 24 R C -0.214 175.389 176.300 -1.161 0.000 1.091 24 R CA -1.428 54.462 56.100 -0.350 0.000 1.104 24 R CB 0.803 31.098 30.300 -0.007 0.000 1.202 24 R HN -0.626 7.627 8.270 -0.028 0.000 0.532 25 K N 0.814 120.293 120.400 -1.536 0.000 2.025 25 K HA -0.221 3.180 4.320 -1.532 0.000 0.207 25 K C 2.013 178.309 176.600 -0.507 0.000 1.049 25 K CA 3.231 58.815 56.287 -1.171 0.000 0.933 25 K CB -0.786 31.400 32.500 -0.524 0.000 0.714 25 K HN 0.397 8.016 8.250 -1.053 0.000 0.438 26 Y N -2.464 117.613 120.300 -0.371 0.000 2.165 26 Y HA -0.320 4.103 4.550 -0.211 0.000 0.286 26 Y C 1.422 177.162 175.900 -0.267 0.000 1.155 26 Y CA 3.030 60.985 58.100 -0.242 0.000 1.164 26 Y CB -1.597 36.768 38.460 -0.158 0.000 0.978 26 Y HN -0.208 8.060 8.280 -0.020 0.000 0.513 27 Q N -2.470 116.455 119.800 -1.460 0.000 2.248 27 Q HA -0.332 3.279 4.340 -1.215 0.000 0.208 27 Q C 1.730 177.106 176.000 -1.040 0.000 0.984 27 Q CA 2.913 58.050 55.803 -1.110 0.000 0.875 27 Q CB -0.964 27.411 28.738 -0.604 0.000 0.910 27 Q HN 0.449 7.849 8.270 -1.439 0.007 0.433 28 L N -1.283 119.211 121.223 -1.215 0.000 2.145 28 L HA -0.031 1.900 4.340 -4.016 0.000 0.201 28 L C 1.153 177.550 176.870 -0.789 0.000 1.075 28 L CA 1.785 55.573 54.840 -1.753 0.000 0.773 28 L CB 0.141 41.673 42.059 -0.879 0.000 0.936 28 L HN -0.532 7.032 8.230 -0.841 0.162 0.451 29 I N 0.684 120.991 120.570 -0.440 0.000 2.151 29 I HA -0.549 3.519 4.170 -0.169 0.000 0.243 29 I C 2.210 178.229 176.117 -0.162 0.000 1.080 29 I CA 3.972 65.145 61.300 -0.211 0.000 1.339 29 I CB -0.715 37.219 38.000 -0.110 0.000 1.039 29 I HN -0.323 7.625 8.210 -0.436 0.000 0.409 30 S N -1.868 113.731 115.700 -0.169 0.000 2.402 30 S HA -0.380 4.067 4.470 -0.037 0.000 0.233 30 S C 1.476 176.048 174.600 -0.047 0.000 1.030 30 S CA 3.077 61.232 58.200 -0.074 0.000 1.003 30 S CB -0.053 63.124 63.200 -0.039 0.000 0.813 30 S HN -0.102 8.067 8.310 -0.235 0.000 0.477 31 H N 0.926 119.885 119.070 -0.184 0.000 2.343 31 H HA -0.037 4.526 4.556 0.010 0.000 0.303 31 H C 2.294 177.611 175.328 -0.018 0.000 1.068 31 H CA 2.988 59.010 56.048 -0.044 0.000 1.359 31 H CB 0.415 30.241 29.762 0.106 0.000 1.402 31 H HN -0.477 7.538 8.280 -0.200 0.145 0.515 32 Q N -0.698 119.052 119.800 -0.082 0.000 2.268 32 Q HA -0.437 3.957 4.340 0.090 0.000 0.210 32 Q C 2.341 178.298 176.000 -0.073 0.000 0.988 32 Q CA 3.153 58.933 55.803 -0.038 0.000 0.883 32 Q CB -0.535 28.179 28.738 -0.041 0.000 0.911 32 Q HN -0.097 8.145 8.270 -0.047 0.000 0.430 33 R N -2.378 118.062 120.500 -0.100 0.000 2.139 33 R HA -0.229 4.086 4.340 -0.043 0.000 0.243 33 R C 2.189 178.422 176.300 -0.112 0.000 1.145 33 R CA 2.179 58.233 56.100 -0.077 0.000 0.976 33 R CB -0.883 29.381 30.300 -0.060 0.000 0.866 33 R HN -0.467 7.700 8.270 -0.100 0.043 0.449 34 T N -4.637 109.780 114.554 -0.227 0.000 2.867 34 T HA -0.265 3.976 4.350 -0.183 0.000 0.268 34 T C 1.095 175.628 174.700 -0.279 0.000 1.057 34 T CA 3.008 64.937 62.100 -0.285 0.000 1.136 34 T CB 0.079 68.683 68.868 -0.439 0.000 0.874 34 T HN 0.138 8.061 8.240 -0.294 0.141 0.466 35 H N 0.102 119.080 119.070 -0.154 0.000 2.470 35 H HA -0.079 4.437 4.556 -0.068 0.000 0.289 35 H C -0.134 175.166 175.328 -0.047 0.000 1.033 35 H CA 1.878 57.874 56.048 -0.085 0.000 1.331 35 H CB 0.322 30.039 29.762 -0.074 0.000 1.414 35 H HN -0.559 7.457 8.280 -0.216 0.134 0.545 36 A N -0.905 121.948 122.820 0.055 0.000 2.545 36 A HA -0.216 4.134 4.320 0.049 0.000 0.253 36 A C -0.245 177.349 177.584 0.017 0.000 1.074 36 A CA 1.965 54.021 52.037 0.032 0.000 0.760 36 A CB -0.309 18.697 19.000 0.010 0.000 1.005 36 A HN -0.720 7.316 8.150 0.023 0.128 0.506 37 G N 2.637 111.451 108.800 0.024 0.000 4.003 37 G HA2 -0.036 3.929 3.960 0.009 0.000 0.204 37 G HA3 -0.036 3.930 3.960 0.010 0.000 0.204 37 G C -1.024 173.888 174.900 0.020 0.000 1.077 37 G CA -0.007 45.102 45.100 0.015 0.000 0.872 37 G HN 0.255 8.564 8.290 0.032 0.000 0.350 38 E N 0.586 120.804 120.200 0.030 0.000 2.392 38 E HA 0.284 4.647 4.350 0.022 0.000 0.279 38 E C -1.791 174.830 176.600 0.035 0.000 0.964 38 E CA -0.676 55.741 56.400 0.028 0.000 0.777 38 E CB 2.007 31.722 29.700 0.024 0.000 1.249 38 E HN -0.342 8.043 8.360 0.041 0.000 0.449 39 K N 2.983 123.399 120.400 0.026 0.000 2.205 39 K HA 0.286 4.623 4.320 0.029 0.000 0.279 39 K C -0.671 175.943 176.600 0.024 0.000 1.027 39 K CA -1.642 54.660 56.287 0.024 0.000 0.932 39 K CB 0.041 32.551 32.500 0.016 0.000 1.032 39 K HN 0.189 8.451 8.250 0.021 0.000 0.466 40 P HA 0.050 4.487 4.420 0.028 0.000 0.288 40 P C -0.950 176.359 177.300 0.015 0.000 1.291 40 P CA -0.673 62.441 63.100 0.022 0.000 0.766 40 P CB 0.639 32.351 31.700 0.019 0.000 1.242 41 S N -2.148 113.561 115.700 0.015 0.000 2.512 41 S HA 0.142 4.618 4.470 0.009 0.000 0.291 41 S C -0.206 174.399 174.600 0.008 0.000 1.151 41 S CA -0.753 57.454 58.200 0.011 0.000 1.120 41 S CB 0.081 63.288 63.200 0.011 0.000 1.029 41 S HN 0.023 8.344 8.310 0.017 0.000 0.485 42 G N 4.086 112.889 108.800 0.004 0.000 2.529 42 G HA2 0.292 4.254 3.960 0.003 0.000 0.220 42 G HA3 0.292 4.252 3.960 -0.001 0.000 0.220 42 G C -2.268 172.632 174.900 0.000 0.000 1.976 42 G CA -0.146 44.955 45.100 0.002 0.000 0.789 42 G HN 0.381 8.674 8.290 0.004 0.000 0.695 43 P HA 0.097 4.515 4.420 -0.002 0.000 0.272 43 P C -1.191 176.108 177.300 -0.000 0.000 1.240 43 P CA -0.195 62.904 63.100 -0.002 0.000 0.791 43 P CB 0.583 32.280 31.700 -0.004 0.000 0.978 44 S N -1.780 113.920 115.700 -0.000 0.000 3.614 44 S HA -0.253 4.217 4.470 0.000 0.000 0.360 44 S C -1.016 173.585 174.600 0.002 0.000 1.023 44 S CA 1.068 59.269 58.200 0.000 0.000 1.114 44 S CB -0.798 62.403 63.200 0.000 0.000 0.907 44 S HN 0.294 8.603 8.310 -0.001 0.000 0.470 45 S N -2.429 113.272 115.700 0.002 0.000 2.643 45 S HA 0.057 4.529 4.470 0.003 0.000 0.266 45 S C -0.663 173.939 174.600 0.003 0.000 1.130 45 S CA -0.801 57.401 58.200 0.003 0.000 0.817 45 S CB 1.003 64.206 63.200 0.004 0.000 1.107 45 S HN -0.356 7.945 8.310 0.001 0.009 0.471 46 G N 0.000 108.803 108.800 0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.103 45.100 0.004 0.000 0.502 46 G HN 0.000 8.293 8.290 0.005 0.000 0.925