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 2ief_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 Y N 0.841 121.154 120.300 0.022 0.000 2.699 2 Y HA 0.815 5.365 4.550 -0.000 0.000 0.326 2 Y C -0.454 175.496 175.900 0.084 0.000 1.141 2 Y CA -0.804 57.311 58.100 0.026 0.000 1.246 2 Y CB 1.137 39.581 38.460 -0.026 0.000 1.426 2 Y HN 0.060 nan 8.280 nan 0.000 0.559 3 L N 0.573 122.001 121.223 0.342 0.000 2.370 3 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 3 L C -0.140 176.875 176.870 0.242 0.000 1.002 3 L CA -1.123 53.870 54.840 0.255 0.000 0.818 3 L CB 2.222 44.442 42.059 0.268 0.000 1.325 3 L HN 0.723 nan 8.230 nan 0.000 0.418 4 T N -1.447 113.201 114.554 0.156 0.000 2.748 4 T HA 0.103 4.452 4.350 -0.000 0.000 0.304 4 T C 1.185 175.909 174.700 0.039 0.000 1.041 4 T CA -0.367 61.809 62.100 0.126 0.000 1.033 4 T CB 0.996 69.912 68.868 0.079 0.000 0.995 4 T HN 0.597 nan 8.240 nan 0.000 0.536 5 L N 0.894 122.127 121.223 0.016 0.000 1.997 5 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 5 L C 3.153 179.963 176.870 -0.101 0.000 1.074 5 L CA 1.803 56.517 54.840 -0.210 0.000 0.763 5 L CB -0.526 41.560 42.059 0.046 0.000 0.890 5 L HN 0.786 nan 8.230 nan 0.000 0.434 6 Q N -0.633 119.162 119.800 -0.008 0.000 2.061 6 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 6 Q C 2.101 178.110 176.000 0.013 0.000 0.984 6 Q CA 2.111 57.918 55.803 0.007 0.000 0.846 6 Q CB -0.269 28.477 28.738 0.012 0.000 0.902 6 Q HN 0.650 nan 8.270 nan 0.000 0.421 7 E N -0.130 120.089 120.200 0.031 0.000 2.110 7 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 7 E C 1.564 178.197 176.600 0.054 0.000 0.988 7 E CA 0.943 57.368 56.400 0.043 0.000 0.804 7 E CB -0.145 29.597 29.700 0.070 0.000 0.745 7 E HN 0.414 nan 8.360 nan 0.000 0.458 8 W N 1.795 122.997 121.300 -0.163 0.000 2.409 8 W HA -0.122 4.538 4.660 -0.000 0.000 0.299 8 W C 2.035 178.470 176.519 -0.141 0.000 1.203 8 W CA 1.444 58.678 57.345 -0.185 0.000 1.298 8 W CB -0.192 28.993 29.460 -0.459 0.000 1.127 8 W HN -0.025 nan 8.180 nan 0.000 0.528 9 N N 0.707 119.448 118.700 0.068 0.000 2.223 9 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 9 N C 1.682 177.103 175.510 -0.149 0.000 1.016 9 N CA 2.114 55.148 53.050 -0.027 0.000 0.863 9 N CB -0.657 37.879 38.487 0.081 0.000 0.983 9 N HN 0.166 nan 8.380 nan 0.000 0.429 10 A N -0.034 122.723 122.820 -0.105 0.000 2.067 10 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 10 A C 1.860 179.367 177.584 -0.129 0.000 1.158 10 A CA 0.868 52.852 52.037 -0.088 0.000 0.661 10 A CB -0.131 18.840 19.000 -0.049 0.000 0.801 10 A HN 0.217 nan 8.150 nan 0.000 0.452 11 R N -0.519 119.855 120.500 -0.210 0.000 2.362 11 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 11 R C -0.165 175.973 176.300 -0.271 0.000 0.905 11 R CA -0.026 55.949 56.100 -0.208 0.000 1.067 11 R CB 0.005 30.187 30.300 -0.196 0.000 1.078 11 R HN 0.461 nan 8.270 nan 0.000 0.516 12 Q N 0.926 120.509 119.800 -0.361 0.000 2.417 12 Q HA 0.124 4.464 4.340 -0.000 0.000 0.241 12 Q C 1.365 177.272 176.000 -0.156 0.000 1.008 12 Q CA 0.132 55.740 55.803 -0.325 0.000 0.901 12 Q CB 0.837 29.351 28.738 -0.373 0.000 1.259 12 Q HN -0.027 nan 8.270 nan 0.000 0.489 13 R N 0.778 121.215 120.500 -0.106 0.000 2.094 13 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 13 R C 0.237 176.519 176.300 -0.031 0.000 1.137 13 R CA 1.366 57.434 56.100 -0.054 0.000 0.943 13 R CB 0.166 30.446 30.300 -0.033 0.000 0.850 13 R HN 0.352 nan 8.270 nan 0.000 0.433 14 R N 1.218 121.714 120.500 -0.005 0.000 2.310 14 R HA 0.295 4.635 4.340 -0.000 0.000 0.316 14 R C -2.465 173.861 176.300 0.043 0.000 1.004 14 R CA -1.869 54.248 56.100 0.027 0.000 0.900 14 R CB 1.656 31.993 30.300 0.062 0.000 1.152 14 R HN 0.063 nan 8.270 nan 0.000 0.513 15 P HA 0.113 nan 4.420 nan 0.000 0.268 15 P C -0.381 176.932 177.300 0.022 0.000 1.205 15 P CA -0.122 62.982 63.100 0.006 0.000 0.771 15 P CB 0.786 32.472 31.700 -0.024 0.000 0.858 16 R N 0.723 121.228 120.500 0.008 0.000 2.960 16 R HA 0.500 4.840 4.340 -0.000 0.000 0.249 16 R C 0.247 176.496 176.300 -0.085 0.000 1.192 16 R CA -0.864 55.207 56.100 -0.047 0.000 1.035 16 R CB 0.575 30.798 30.300 -0.129 0.000 1.234 16 R HN 0.574 nan 8.270 nan 0.000 0.493 17 S N -0.147 115.490 115.700 -0.104 0.000 2.576 17 S HA 0.072 4.542 4.470 -0.000 0.000 0.272 17 S C 1.640 176.165 174.600 -0.126 0.000 1.352 17 S CA -0.439 57.705 58.200 -0.094 0.000 1.021 17 S CB 0.313 63.463 63.200 -0.083 0.000 0.887 17 S HN 0.529 nan 8.310 nan 0.000 0.542 18 L N 0.315 121.489 121.223 -0.081 0.000 2.083 18 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 18 L C 2.928 179.743 176.870 -0.091 0.000 1.083 18 L CA 1.800 56.600 54.840 -0.066 0.000 0.752 18 L CB -0.772 41.272 42.059 -0.026 0.000 0.899 18 L HN 0.811 nan 8.230 nan 0.000 0.433 19 E N 0.326 120.471 120.200 -0.091 0.000 2.058 19 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 19 E C 2.038 178.528 176.600 -0.182 0.000 0.997 19 E CA 2.151 58.495 56.400 -0.094 0.000 0.801 19 E CB -0.216 29.441 29.700 -0.071 0.000 0.746 19 E HN 0.246 nan 8.360 nan 0.000 0.450 20 T N -0.255 114.129 114.554 -0.284 0.000 2.720 20 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 20 T C 1.832 175.986 174.700 -0.910 0.000 1.037 20 T CA 1.492 63.273 62.100 -0.532 0.000 1.144 20 T CB -0.271 68.259 68.868 -0.563 0.000 0.864 20 T HN 0.035 nan 8.240 nan 0.000 0.444 21 V N 1.184 120.688 119.914 -0.683 0.000 2.515 21 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 21 V C 2.514 178.546 176.094 -0.103 0.000 1.058 21 V CA 1.448 63.477 62.300 -0.450 0.000 1.064 21 V CB -0.594 31.172 31.823 -0.095 0.000 0.675 21 V HN 0.361 nan 8.190 nan 0.000 0.461 22 R N -0.063 120.388 120.500 -0.081 0.000 2.073 22 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 22 R C 2.587 178.886 176.300 -0.001 0.000 1.134 22 R CA 1.470 57.578 56.100 0.014 0.000 0.952 22 R CB -0.378 29.956 30.300 0.057 0.000 0.850 22 R HN 0.411 nan 8.270 nan 0.000 0.433 23 R N -0.336 120.130 120.500 -0.056 0.000 2.103 23 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 23 R C 1.968 178.356 176.300 0.147 0.000 1.142 23 R CA 1.684 57.791 56.100 0.012 0.000 0.960 23 R CB -0.201 30.078 30.300 -0.035 0.000 0.858 23 R HN 0.319 nan 8.270 nan 0.000 0.439 24 W N -0.111 121.192 121.300 0.006 0.000 2.358 24 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 24 W C 2.108 178.578 176.519 -0.082 0.000 1.208 24 W CA 0.417 57.756 57.345 -0.009 0.000 1.274 24 W CB -1.096 28.382 29.460 0.030 0.000 1.138 24 W HN -0.095 nan 8.180 nan 0.000 0.515 25 V N 0.717 120.676 119.914 0.075 0.000 2.295 25 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 25 V C 2.432 178.456 176.094 -0.117 0.000 1.049 25 V CA 1.919 64.107 62.300 -0.187 0.000 1.024 25 V CB -0.917 30.565 31.823 -0.568 0.000 0.648 25 V HN 0.089 nan 8.190 nan 0.000 0.447 26 R N 0.077 120.560 120.500 -0.028 0.000 2.117 26 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 26 R C 1.889 178.205 176.300 0.027 0.000 1.143 26 R CA 1.780 57.892 56.100 0.020 0.000 0.968 26 R CB -0.219 30.110 30.300 0.049 0.000 0.863 26 R HN 0.613 nan 8.270 nan 0.000 0.444 27 E N -0.235 119.997 120.200 0.053 0.000 2.444 27 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 27 E C -0.298 176.322 176.600 0.032 0.000 1.041 27 E CA -0.138 56.295 56.400 0.055 0.000 0.883 27 E CB 0.681 30.438 29.700 0.094 0.000 1.024 27 E HN 0.069 nan 8.360 nan 0.000 0.470 28 S N 0.268 115.972 115.700 0.007 0.000 3.698 28 S HA -0.215 4.255 4.470 -0.000 0.000 0.338 28 S C 0.758 175.358 174.600 -0.000 0.000 1.089 28 S CA 0.567 58.762 58.200 -0.009 0.000 0.991 28 S CB -0.967 62.236 63.200 0.005 0.000 0.909 28 S HN 0.368 nan 8.310 nan 0.000 0.485 29 R N 0.180 120.680 120.500 -0.000 0.000 2.427 29 R HA 0.299 4.639 4.340 -0.000 0.000 0.262 29 R C 0.034 176.301 176.300 -0.056 0.000 0.943 29 R CA 0.178 56.251 56.100 -0.045 0.000 1.081 29 R CB 0.373 30.612 30.300 -0.102 0.000 1.166 29 R HN 0.336 nan 8.270 nan 0.000 0.534 30 I N 0.715 121.263 120.570 -0.036 0.000 2.406 30 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 30 I C -0.855 175.267 176.117 0.008 0.000 0.999 30 I CA -0.835 60.433 61.300 -0.053 0.000 1.124 30 I CB 1.344 39.202 38.000 -0.238 0.000 1.289 30 I HN -0.090 nan 8.210 nan 0.000 0.441 31 F N 8.332 128.240 119.950 -0.070 0.000 2.540 31 F HA 0.644 5.171 4.527 -0.000 0.000 0.317 31 F C -2.436 173.358 175.800 -0.011 0.000 1.104 31 F CA -2.148 55.822 58.000 -0.051 0.000 0.913 31 F CB 2.249 41.225 39.000 -0.040 0.000 1.170 31 F HN 0.227 nan 8.300 nan 0.000 0.450 32 P HA 0.144 nan 4.420 nan 0.000 0.270 32 P C -2.660 174.402 177.300 -0.398 0.000 1.223 32 P CA -0.818 61.718 63.100 -0.941 0.000 0.785 32 P CB -0.095 31.177 31.700 -0.714 0.000 0.923 33 P HA 0.154 nan 4.420 nan 0.000 0.271 33 P C -2.386 174.724 177.300 -0.316 0.000 1.216 33 P CA -1.359 61.566 63.100 -0.290 0.000 0.776 33 P CB -0.663 30.923 31.700 -0.190 0.000 0.881 34 P HA 0.050 nan 4.420 nan 0.000 0.272 34 P C -0.457 176.691 177.300 -0.254 0.000 1.230 34 P CA -0.102 62.666 63.100 -0.552 0.000 0.788 34 P CB 0.601 31.649 31.700 -1.085 0.000 0.949 35 V N 0.832 120.621 119.914 -0.209 0.000 2.483 35 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 35 V C -0.078 175.987 176.094 -0.049 0.000 1.035 35 V CA -1.016 61.204 62.300 -0.134 0.000 0.896 35 V CB 1.212 32.885 31.823 -0.251 0.000 0.986 35 V HN 0.492 nan 8.190 nan 0.000 0.447 36 K N 4.153 124.537 120.400 -0.026 0.000 2.297 36 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 36 K C -0.903 175.598 176.600 -0.166 0.000 1.053 36 K CA 0.005 56.192 56.287 -0.166 0.000 0.940 36 K CB 0.649 33.007 32.500 -0.238 0.000 1.019 36 K HN 0.916 nan 8.250 nan 0.000 0.475 37 D N 3.763 124.057 120.400 -0.176 0.000 2.469 37 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 37 D C 0.598 176.826 176.300 -0.120 0.000 1.173 37 D CA 0.637 54.554 54.000 -0.138 0.000 0.882 37 D CB 0.897 41.613 40.800 -0.139 0.000 1.129 37 D HN 0.682 nan 8.370 nan 0.000 0.549 38 G N 4.768 113.506 108.800 -0.104 0.000 2.815 38 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.326 38 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.326 38 G C 0.955 175.782 174.900 -0.121 0.000 1.191 38 G CA 0.936 45.981 45.100 -0.092 0.000 0.965 38 G HN 0.688 nan 8.290 nan 0.000 0.564 39 R N 1.578 122.007 120.500 -0.117 0.000 2.476 39 R HA 0.462 4.802 4.340 -0.000 0.000 0.276 39 R C 0.673 176.873 176.300 -0.167 0.000 0.941 39 R CA 0.900 56.922 56.100 -0.130 0.000 1.088 39 R CB 0.225 30.475 30.300 -0.084 0.000 1.216 39 R HN 0.763 nan 8.270 nan 0.000 0.533 40 E N 0.349 120.445 120.200 -0.173 0.000 2.343 40 E HA 0.207 4.557 4.350 -0.000 0.000 0.270 40 E C -1.507 174.983 176.600 -0.183 0.000 0.895 40 E CA -1.120 55.193 56.400 -0.144 0.000 0.767 40 E CB 1.081 30.757 29.700 -0.039 0.000 1.248 40 E HN -0.012 nan 8.360 nan 0.000 0.440 41 Y N 0.926 121.241 120.300 0.026 0.000 2.309 41 Y HA 0.329 4.879 4.550 -0.000 0.000 0.327 41 Y C 0.010 175.953 175.900 0.071 0.000 1.172 41 Y CA -0.359 57.754 58.100 0.022 0.000 1.280 41 Y CB 1.075 39.596 38.460 0.101 0.000 1.234 41 Y HN 0.340 nan 8.280 nan 0.000 0.512 42 L N 4.309 125.606 121.223 0.124 0.000 2.325 42 L HA 0.429 4.768 4.340 -0.000 0.000 0.281 42 L C -1.113 175.803 176.870 0.078 0.000 1.004 42 L CA -0.639 54.238 54.840 0.062 0.000 0.823 42 L CB 0.864 42.740 42.059 -0.304 0.000 1.236 42 L HN 0.417 nan 8.230 nan 0.000 0.415 43 F N 1.383 121.331 119.950 -0.003 0.000 2.397 43 F HA 0.366 4.893 4.527 -0.000 0.000 0.331 43 F C 1.038 176.963 175.800 0.209 0.000 1.090 43 F CA -0.638 57.354 58.000 -0.013 0.000 1.065 43 F CB 0.619 39.494 39.000 -0.207 0.000 1.184 43 F HN 0.342 nan 8.300 nan 0.000 0.499 44 H N 1.799 121.088 119.070 0.364 0.000 2.928 44 H HA -0.046 4.510 4.556 -0.000 0.000 0.338 44 H C 1.242 176.759 175.328 0.316 0.000 1.047 44 H CA 0.595 56.788 56.048 0.242 0.000 1.435 44 H CB 0.817 30.639 29.762 0.099 0.000 1.428 44 H HN 0.798 nan 8.280 nan 0.000 0.590 45 E N 2.107 122.519 120.200 0.354 0.000 2.130 45 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 45 E C 0.730 177.543 176.600 0.355 0.000 0.998 45 E CA 1.773 58.367 56.400 0.325 0.000 0.806 45 E CB 0.163 29.968 29.700 0.175 0.000 0.738 45 E HN 0.425 nan 8.360 nan 0.000 0.459 46 S N 0.137 116.018 115.700 0.301 0.000 2.556 46 S HA 0.373 4.843 4.470 -0.000 0.000 0.216 46 S C 0.340 175.133 174.600 0.323 0.000 0.970 46 S CA -0.007 58.338 58.200 0.242 0.000 0.912 46 S CB 0.661 63.941 63.200 0.134 0.000 0.790 46 S HN 0.510 nan 8.310 nan 0.000 0.504 47 A N 2.281 125.370 122.820 0.448 0.000 2.561 47 A HA 0.381 4.701 4.320 -0.000 0.000 0.234 47 A C 0.452 178.390 177.584 0.590 0.000 1.055 47 A CA -0.062 52.222 52.037 0.411 0.000 0.756 47 A CB -0.090 19.073 19.000 0.271 0.000 0.986 47 A HN 0.522 nan 8.150 nan 0.000 0.505 48 V N 0.272 120.426 119.914 0.400 0.000 2.864 48 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 48 V C 0.107 176.370 176.094 0.282 0.000 1.073 48 V CA -1.403 61.124 62.300 0.379 0.000 0.956 48 V CB 1.598 33.547 31.823 0.210 0.000 1.023 48 V HN 0.861 nan 8.190 nan 0.000 0.435 49 K N 1.635 122.169 120.400 0.223 0.000 2.412 49 K HA 0.489 4.809 4.320 -0.000 0.000 0.281 49 K C -1.260 175.290 176.600 -0.084 0.000 1.027 49 K CA 0.036 56.289 56.287 -0.055 0.000 0.989 49 K CB 1.116 33.407 32.500 -0.349 0.000 0.935 49 K HN 0.697 nan 8.250 nan 0.000 0.475 50 V N 4.670 124.520 119.914 -0.107 0.000 2.569 50 V HA 0.149 4.269 4.120 -0.000 0.000 0.301 50 V C -1.036 174.991 176.094 -0.111 0.000 1.044 50 V CA -1.048 61.200 62.300 -0.086 0.000 0.874 50 V CB 2.011 33.807 31.823 -0.045 0.000 1.002 50 V HN 0.723 nan 8.190 nan 0.000 0.424 51 D N 5.221 125.556 120.400 -0.108 0.000 2.349 51 D HA 0.467 5.107 4.640 -0.000 0.000 0.232 51 D C -0.613 175.648 176.300 -0.066 0.000 1.071 51 D CA -0.293 53.655 54.000 -0.086 0.000 0.832 51 D CB 2.284 43.034 40.800 -0.083 0.000 1.086 51 D HN 0.154 nan 8.370 nan 0.000 0.504 52 L N 1.752 122.942 121.223 -0.056 0.000 2.334 52 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 52 L C 1.202 178.052 176.870 -0.034 0.000 1.036 52 L CA 0.170 54.980 54.840 -0.050 0.000 0.807 52 L CB 0.391 42.417 42.059 -0.054 0.000 1.231 52 L HN 0.831 nan 8.230 nan 0.000 0.438 53 N N 0.000 118.681 118.700 -0.031 0.000 0.000 53 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 53 N CA 0.000 53.037 53.050 -0.022 0.000 0.000 53 N CB 0.000 nan 38.487 nan 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000