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 1sp1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKFACPECPK RFMRSDHLSK HIKTHQNKK 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 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 1 K C 0.000 176.536 176.600 -0.106 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 2 K N -1.669 118.638 120.400 -0.155 0.000 1.903 2 K HA -0.249 3.889 4.320 -0.305 0.000 0.489 2 K C -0.675 175.779 176.600 -0.244 0.000 1.748 2 K CA 0.851 56.934 56.287 -0.340 0.000 0.898 2 K CB -0.032 32.126 32.500 -0.569 0.000 1.381 2 K HN 0.033 8.214 8.250 -0.114 0.000 0.745 3 F N -3.443 116.540 119.950 0.055 0.000 2.399 3 F HA 0.188 4.739 4.527 0.041 0.000 0.328 3 F C -1.195 174.663 175.800 0.097 0.000 1.084 3 F CA -2.142 55.891 58.000 0.055 0.000 1.053 3 F CB 0.881 39.905 39.000 0.039 0.000 1.209 3 F HN -0.023 7.186 8.300 -1.817 0.000 0.502 4 A N 0.288 123.317 122.820 0.348 0.000 2.599 4 A HA 0.051 4.592 4.320 0.368 0.000 0.306 4 A C -2.138 175.557 177.584 0.184 0.000 1.014 4 A CA -0.346 51.890 52.037 0.331 0.000 0.784 4 A CB 1.263 20.476 19.000 0.354 0.000 1.229 4 A HN -0.206 8.107 8.150 0.270 0.000 0.398 5 C N 3.273 122.645 119.300 0.120 0.000 2.031 5 C HA -0.088 4.436 4.460 0.107 0.000 0.424 5 C C 0.775 175.840 174.990 0.125 0.000 1.497 5 C CA -1.390 57.720 59.018 0.153 0.000 1.458 5 C CB -1.333 26.613 27.740 0.344 0.000 2.692 5 C HN 0.329 8.536 8.230 -0.039 0.000 0.619 6 P HA -0.142 4.310 4.420 0.054 0.000 0.228 6 P C -0.455 176.842 177.300 -0.005 0.000 1.151 6 P CA 1.362 64.485 63.100 0.039 0.000 0.770 6 P CB -0.142 31.574 31.700 0.025 0.000 0.786 7 E N -2.650 117.517 120.200 -0.056 0.000 2.051 7 E HA -0.094 4.176 4.350 -0.134 0.000 0.189 7 E C -0.198 176.328 176.600 -0.124 0.000 0.979 7 E CA 0.878 57.169 56.400 -0.183 0.000 0.803 7 E CB 0.516 29.914 29.700 -0.503 0.000 0.761 7 E HN 0.439 8.710 8.360 -0.031 0.071 0.451 8 C N -2.271 117.017 119.300 -0.021 0.000 2.456 8 C HA 0.589 5.079 4.460 0.049 0.000 0.325 8 C C -2.453 172.617 174.990 0.134 0.000 1.217 8 C CA -4.119 54.958 59.018 0.097 0.000 1.687 8 C CB 1.469 29.364 27.740 0.258 0.000 2.270 8 C HN -0.585 7.665 8.230 0.033 0.000 0.499 9 P HA -0.003 4.460 4.420 0.072 0.000 0.259 9 P C -1.394 175.949 177.300 0.073 0.000 1.635 9 P CA -0.073 63.070 63.100 0.072 0.000 1.199 9 P CB -1.299 30.425 31.700 0.041 0.000 1.850 10 K N 2.019 122.490 120.400 0.118 0.000 2.246 10 K HA 0.287 4.572 4.320 -0.058 0.000 0.239 10 K C -0.752 175.822 176.600 -0.044 0.000 1.089 10 K CA -2.051 54.246 56.287 0.017 0.000 0.892 10 K CB 3.117 35.673 32.500 0.094 0.000 1.334 10 K HN -0.109 8.230 8.250 0.182 0.020 0.507 11 R N -0.803 119.453 120.500 -0.406 0.000 2.604 11 R HA 0.127 4.474 4.340 0.012 0.000 0.281 11 R C -1.143 174.734 176.300 -0.705 0.000 1.020 11 R CA -0.551 55.376 56.100 -0.288 0.000 0.899 11 R CB 1.825 32.002 30.300 -0.204 0.000 1.205 11 R HN 0.162 7.986 8.270 -0.743 0.000 0.450 12 F N 1.699 121.700 119.950 0.084 0.000 2.692 12 F HA 0.381 4.947 4.527 0.064 0.000 0.320 12 F C -0.973 174.995 175.800 0.279 0.000 1.123 12 F CA -0.616 57.468 58.000 0.141 0.000 0.961 12 F CB 3.186 42.283 39.000 0.161 0.000 1.383 12 F HN 0.490 8.977 8.300 0.311 0.000 0.483 13 M N 0.599 120.488 119.600 0.482 0.000 3.114 13 M HA 0.153 4.999 4.480 0.611 0.000 0.386 13 M C -1.509 175.006 176.300 0.359 0.000 1.417 13 M CA -0.145 55.433 55.300 0.463 0.000 0.785 13 M CB 0.167 32.898 32.600 0.218 0.000 1.413 13 M HN 0.240 8.780 8.290 0.416 0.000 0.498 14 R N -1.151 119.428 120.500 0.132 0.000 2.829 14 R HA 0.069 4.219 4.340 -0.317 0.000 0.284 14 R C -1.816 174.049 176.300 -0.724 0.000 1.006 14 R CA -0.245 55.674 56.100 -0.302 0.000 0.844 14 R CB 2.939 33.218 30.300 -0.035 0.000 1.309 14 R HN -0.569 7.901 8.270 0.332 0.000 0.494 15 S N -1.636 113.727 115.700 -0.561 0.000 2.506 15 S HA 0.121 4.257 4.470 -0.557 0.000 0.219 15 S C 0.713 175.176 174.600 -0.229 0.000 1.031 15 S CA 1.409 59.330 58.200 -0.465 0.000 0.911 15 S CB 1.363 64.333 63.200 -0.384 0.000 0.812 15 S HN 0.334 8.412 8.310 -0.386 0.000 0.497 16 D N 3.471 123.777 120.400 -0.158 0.000 2.092 16 D HA -0.153 4.419 4.640 -0.113 0.000 0.203 16 D C 2.038 178.289 176.300 -0.082 0.000 0.978 16 D CA 3.132 57.068 54.000 -0.107 0.000 0.861 16 D CB -0.479 40.271 40.800 -0.084 0.000 1.005 16 D HN 0.238 8.512 8.370 -0.160 0.000 0.450 17 H N -0.016 119.016 119.070 -0.064 0.000 2.460 17 H HA -0.150 4.399 4.556 -0.011 0.000 0.297 17 H C 2.470 177.756 175.328 -0.070 0.000 1.103 17 H CA 3.055 59.089 56.048 -0.023 0.000 1.292 17 H CB -0.075 29.707 29.762 0.033 0.000 1.376 17 H HN -0.008 8.321 8.280 0.082 0.000 0.531 18 L N -1.139 120.064 121.223 -0.033 0.000 2.072 18 L HA -0.198 3.762 4.340 -0.633 0.000 0.205 18 L C 1.325 178.064 176.870 -0.217 0.000 1.079 18 L CA 2.731 57.376 54.840 -0.326 0.000 0.752 18 L CB -0.761 41.094 42.059 -0.339 0.000 0.906 18 L HN -0.131 8.050 8.230 -0.034 0.028 0.436 19 S N -0.821 114.797 115.700 -0.136 0.000 2.345 19 S HA -0.423 3.998 4.470 -0.082 0.000 0.220 19 S C 2.024 176.588 174.600 -0.061 0.000 1.031 19 S CA 3.586 61.731 58.200 -0.090 0.000 0.996 19 S CB -0.368 62.778 63.200 -0.089 0.000 0.882 19 S HN -0.374 7.658 8.310 -0.139 0.194 0.445 20 K N 0.517 120.881 120.400 -0.061 0.000 2.089 20 K HA -0.478 3.802 4.320 -0.067 0.000 0.210 20 K C 2.270 178.857 176.600 -0.022 0.000 1.048 20 K CA 3.336 59.591 56.287 -0.053 0.000 0.926 20 K CB 0.036 32.485 32.500 -0.085 0.000 0.714 20 K HN -0.506 7.696 8.250 -0.079 0.000 0.448 21 H N -1.074 117.958 119.070 -0.063 0.000 2.290 21 H HA -0.211 4.332 4.556 -0.021 0.000 0.298 21 H C 2.559 177.850 175.328 -0.062 0.000 1.087 21 H CA 3.254 59.268 56.048 -0.056 0.000 1.291 21 H CB 0.007 29.710 29.762 -0.097 0.000 1.369 21 H HN -0.741 7.592 8.280 0.101 0.008 0.492 22 I N -0.946 119.525 120.570 -0.166 0.000 2.700 22 I HA -0.379 3.770 4.170 -0.034 0.000 0.261 22 I C 2.172 178.233 176.117 -0.093 0.000 1.219 22 I CA 3.061 64.314 61.300 -0.080 0.000 1.463 22 I CB -0.713 37.316 38.000 0.047 0.000 1.092 22 I HN -0.474 7.750 8.210 0.023 0.000 0.452 23 K N 0.168 120.499 120.400 -0.115 0.000 2.211 23 K HA -0.239 4.050 4.320 -0.052 0.000 0.203 23 K C 2.007 178.543 176.600 -0.107 0.000 1.050 23 K CA 2.833 59.071 56.287 -0.083 0.000 0.945 23 K CB -0.272 32.184 32.500 -0.073 0.000 0.732 23 K HN -0.113 7.886 8.250 -0.115 0.183 0.451 24 T N -3.187 111.248 114.554 -0.198 0.000 3.113 24 T HA -0.106 4.166 4.350 -0.129 0.000 0.256 24 T C 1.598 176.165 174.700 -0.223 0.000 1.131 24 T CA 1.890 63.864 62.100 -0.209 0.000 1.074 24 T CB -0.319 68.391 68.868 -0.264 0.000 0.944 24 T HN -0.327 7.622 8.240 -0.269 0.129 0.516 25 H N 0.700 119.672 119.070 -0.163 0.000 2.512 25 H HA 0.055 4.555 4.556 -0.094 0.000 0.279 25 H C 0.318 175.607 175.328 -0.065 0.000 0.999 25 H CA 1.984 57.965 56.048 -0.111 0.000 1.283 25 H CB 0.192 29.884 29.762 -0.117 0.000 1.421 25 H HN -0.444 7.546 8.280 -0.152 0.200 0.554 26 Q N -1.442 118.389 119.800 0.052 0.000 2.773 26 Q HA 0.144 4.503 4.340 0.032 0.000 0.373 26 Q C -1.374 174.625 176.000 -0.001 0.000 0.940 26 Q CA -0.960 54.858 55.803 0.024 0.000 1.015 26 Q CB 0.074 28.822 28.738 0.016 0.000 1.349 26 Q HN -0.832 7.416 8.270 0.018 0.033 0.413 27 N N 2.190 120.886 118.700 -0.007 0.000 2.411 27 N HA -0.208 4.517 4.740 -0.024 0.000 0.261 27 N C 0.492 175.996 175.510 -0.010 0.000 1.248 27 N CA 1.075 54.116 53.050 -0.016 0.000 0.885 27 N CB 0.033 38.510 38.487 -0.016 0.000 1.062 27 N HN -0.175 8.205 8.380 -0.000 0.000 0.471 28 K N 1.013 121.405 120.400 -0.013 0.000 2.168 28 K HA -0.431 3.882 4.320 -0.011 0.000 0.446 28 K C -0.752 175.844 176.600 -0.006 0.000 1.612 28 K CA 0.453 56.735 56.287 -0.010 0.000 0.959 28 K CB -0.434 32.061 32.500 -0.008 0.000 1.350 28 K HN 0.154 8.394 8.250 -0.017 0.000 0.820 29 K N 0.000 120.397 120.400 -0.005 0.000 0.000 29 K HA 0.000 4.318 4.320 -0.004 0.000 0.000 29 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 29 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 29 K HN 0.000 8.246 8.250 -0.006 0.000 0.000