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 3ir0_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 2 V N 0.553 120.681 119.914 0.357 0.000 2.808 2 V HA 0.566 4.685 4.120 -0.001 0.000 0.308 2 V C -0.939 175.175 176.094 0.034 0.000 1.099 2 V CA -1.125 61.263 62.300 0.145 0.000 0.920 2 V CB 1.583 33.487 31.823 0.135 0.000 1.014 2 V HN 0.616 nan 8.190 nan 0.000 0.425 3 N N 3.283 121.996 118.700 0.022 0.000 2.492 3 N HA 0.234 4.973 4.740 -0.001 0.000 0.262 3 N C -0.335 175.174 175.510 -0.002 0.000 1.202 3 N CA 0.100 53.149 53.050 -0.003 0.000 0.926 3 N CB 0.794 39.288 38.487 0.012 0.000 1.078 3 N HN 0.738 nan 8.380 nan 0.000 0.454 4 Q N 0.667 120.460 119.800 -0.011 0.000 2.301 4 Q HA 0.202 4.541 4.340 -0.001 0.000 0.267 4 Q C -0.595 175.451 176.000 0.078 0.000 1.035 4 Q CA -0.417 55.393 55.803 0.011 0.000 0.856 4 Q CB 1.920 30.637 28.738 -0.035 0.000 1.337 4 Q HN 0.566 nan 8.270 nan 0.000 0.450 5 H N 2.856 121.904 119.070 -0.036 0.000 2.690 5 H HA 0.375 4.930 4.556 -0.002 0.000 0.289 5 H C -0.976 174.338 175.328 -0.024 0.000 1.089 5 H CA -0.253 55.780 56.048 -0.025 0.000 1.299 5 H CB 0.177 29.925 29.762 -0.024 0.000 1.405 5 H HN 0.325 nan 8.280 nan 0.000 0.463 6 L N 6.274 127.384 121.223 -0.189 0.000 2.377 6 L HA 0.308 4.647 4.340 -0.001 0.000 0.270 6 L C -0.865 175.935 176.870 -0.116 0.000 0.991 6 L CA -0.497 54.274 54.840 -0.116 0.000 0.851 6 L CB 1.285 43.308 42.059 -0.059 0.000 1.218 6 L HN 0.588 nan 8.230 nan 0.000 0.420 7 C N 2.059 121.319 119.300 -0.068 0.000 2.561 7 C HA 0.919 5.378 4.460 -0.001 0.000 0.319 7 C C 1.103 176.098 174.990 0.008 0.000 1.198 7 C CA 0.047 59.042 59.018 -0.038 0.000 1.665 7 C CB 1.000 28.699 27.740 -0.068 0.000 2.258 7 C HN 1.092 nan 8.230 nan 0.000 0.493 8 G N 2.715 111.505 108.800 -0.017 0.000 2.547 8 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.271 8 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.271 8 G C 1.147 175.950 174.900 -0.162 0.000 1.209 8 G CA 0.746 45.809 45.100 -0.061 0.000 0.959 8 G HN 1.463 nan 8.290 nan 0.000 0.563 9 S N -0.459 115.093 115.700 -0.247 0.000 2.400 9 S HA -0.204 4.265 4.470 -0.001 0.000 0.232 9 S C 1.751 176.175 174.600 -0.292 0.000 1.025 9 S CA 2.184 60.204 58.200 -0.300 0.000 0.993 9 S CB -0.633 62.381 63.200 -0.309 0.000 0.808 9 S HN 0.762 nan 8.310 nan 0.000 0.478 10 H N 0.874 119.890 119.070 -0.090 0.000 2.457 10 H HA 0.054 4.610 4.556 -0.001 0.000 0.297 10 H C 2.119 177.381 175.328 -0.109 0.000 1.092 10 H CA 1.353 57.350 56.048 -0.085 0.000 1.309 10 H CB -0.444 29.276 29.762 -0.069 0.000 1.382 10 H HN 0.381 nan 8.280 nan 0.000 0.535 11 L N 0.321 121.520 121.223 -0.039 0.000 2.023 11 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 11 L C 2.470 179.223 176.870 -0.195 0.000 1.073 11 L CA 0.960 55.741 54.840 -0.098 0.000 0.745 11 L CB -0.732 41.282 42.059 -0.075 0.000 0.900 11 L HN -0.081 nan 8.230 nan 0.000 0.435 12 V N 0.209 119.958 119.914 -0.275 0.000 2.324 12 V HA -0.305 3.814 4.120 -0.001 0.000 0.250 12 V C 2.669 178.670 176.094 -0.155 0.000 1.060 12 V CA 2.086 64.216 62.300 -0.285 0.000 1.042 12 V CB -0.587 31.058 31.823 -0.297 0.000 0.650 12 V HN 0.517 nan 8.190 nan 0.000 0.450 13 E N -0.330 119.816 120.200 -0.090 0.000 2.150 13 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 13 E C 2.295 178.897 176.600 0.003 0.000 0.985 13 E CA 1.318 57.716 56.400 -0.004 0.000 0.814 13 E CB -0.251 29.456 29.700 0.012 0.000 0.752 13 E HN 0.619 nan 8.360 nan 0.000 0.466 14 A N 1.050 123.828 122.820 -0.071 0.000 1.898 14 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 14 A C 2.299 179.775 177.584 -0.180 0.000 1.181 14 A CA 0.845 52.822 52.037 -0.099 0.000 0.620 14 A CB -0.562 18.375 19.000 -0.105 0.000 0.819 14 A HN 0.137 nan 8.150 nan 0.000 0.442 15 L N -2.107 118.902 121.223 -0.357 0.000 2.046 15 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 15 L C 2.542 179.144 176.870 -0.447 0.000 1.077 15 L CA 1.756 56.194 54.840 -0.670 0.000 0.747 15 L CB -0.781 40.276 42.059 -1.670 0.000 0.896 15 L HN 0.556 nan 8.230 nan 0.000 0.432 16 Y N 0.717 120.852 120.300 -0.275 0.000 2.097 16 Y HA -0.288 4.261 4.550 -0.002 0.000 0.282 16 Y C 2.316 178.221 175.900 0.009 0.000 1.152 16 Y CA 1.727 59.868 58.100 0.070 0.000 1.136 16 Y CB -0.256 38.268 38.460 0.107 0.000 0.975 16 Y HN -0.018 nan 8.280 nan 0.000 0.498 17 L N -1.393 119.811 121.223 -0.031 0.000 2.056 17 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 17 L C 2.337 179.131 176.870 -0.127 0.000 1.078 17 L CA 0.999 55.782 54.840 -0.095 0.000 0.749 17 L CB -0.552 41.514 42.059 0.012 0.000 0.901 17 L HN 0.109 nan 8.230 nan 0.000 0.433 18 V N -1.559 118.285 119.914 -0.117 0.000 2.591 18 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 18 V C 2.239 178.284 176.094 -0.080 0.000 1.053 18 V CA 1.426 63.666 62.300 -0.099 0.000 1.068 18 V CB 0.122 31.876 31.823 -0.114 0.000 0.689 18 V HN 0.547 nan 8.190 nan 0.000 0.462 19 C N -0.984 118.266 119.300 -0.082 0.000 2.518 19 C HA 0.496 4.955 4.460 -0.001 0.000 0.283 19 C C 1.983 176.962 174.990 -0.018 0.000 1.351 19 C CA 0.166 59.183 59.018 -0.002 0.000 1.745 19 C CB -0.720 27.088 27.740 0.113 0.000 2.107 19 C HN 0.764 nan 8.230 nan 0.000 0.502 20 G N 1.943 110.674 108.800 -0.114 0.000 2.556 20 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.283 20 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.283 20 G C 0.592 175.448 174.900 -0.073 0.000 1.177 20 G CA 0.710 45.699 45.100 -0.185 0.000 0.978 20 G HN 0.650 nan 8.290 nan 0.000 0.554 21 E N 0.551 120.725 120.200 -0.043 0.000 2.479 21 E HA 0.259 4.609 4.350 -0.001 0.000 0.193 21 E C 2.163 178.771 176.600 0.014 0.000 1.049 21 E CA 0.117 56.513 56.400 -0.007 0.000 0.870 21 E CB 0.065 29.761 29.700 -0.006 0.000 0.944 21 E HN 0.493 nan 8.360 nan 0.000 0.492 22 R N 1.214 121.729 120.500 0.025 0.000 2.159 22 R HA -0.042 4.297 4.340 -0.001 0.000 0.237 22 R C 0.985 177.326 176.300 0.068 0.000 1.131 22 R CA 1.037 57.164 56.100 0.046 0.000 0.982 22 R CB -0.450 29.882 30.300 0.054 0.000 0.868 22 R HN 0.344 nan 8.270 nan 0.000 0.453 23 G N 0.034 108.884 108.800 0.085 0.000 2.741 23 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.222 23 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.222 23 G C -0.324 174.712 174.900 0.227 0.000 1.364 23 G CA -0.043 45.105 45.100 0.080 0.000 0.866 23 G HN 0.377 nan 8.290 nan 0.000 0.555 24 F N -3.647 116.314 119.950 0.018 0.000 2.779 24 F HA 0.819 5.345 4.527 -0.001 0.000 0.316 24 F C -1.186 174.631 175.800 0.028 0.000 1.164 24 F CA -2.027 56.015 58.000 0.070 0.000 0.924 24 F CB 0.859 39.906 39.000 0.079 0.000 1.348 24 F HN 0.616 nan 8.300 nan 0.000 0.467 25 F N 1.398 121.525 119.950 0.295 0.000 2.492 25 F HA 0.549 5.075 4.527 -0.002 0.000 0.327 25 F C -1.174 174.893 175.800 0.445 0.000 1.079 25 F CA -0.844 57.282 58.000 0.211 0.000 0.967 25 F CB 1.832 40.902 39.000 0.117 0.000 1.169 25 F HN 0.572 nan 8.300 nan 0.000 0.472 26 Y N 2.307 122.829 120.300 0.369 0.000 2.338 26 Y HA 0.472 5.021 4.550 -0.001 0.000 0.328 26 Y C -0.801 175.239 175.900 0.233 0.000 0.965 26 Y CA -1.200 57.087 58.100 0.312 0.000 1.208 26 Y CB 1.165 39.801 38.460 0.294 0.000 1.132 26 Y HN 0.535 nan 8.280 nan 0.000 0.469 27 T N 6.410 120.816 114.554 -0.246 0.000 3.133 27 T HA 0.356 4.705 4.350 -0.001 0.000 0.368 27 T C -2.598 171.918 174.700 -0.308 0.000 1.190 27 T CA -1.246 60.711 62.100 -0.238 0.000 1.282 27 T CB 0.442 69.286 68.868 -0.040 0.000 1.042 27 T HN 0.482 nan 8.240 nan 0.000 0.536 28 P HA 0.327 nan 4.420 nan 0.000 0.269 28 P C 0.047 177.271 177.300 -0.127 0.000 1.215 28 P CA -0.589 62.369 63.100 -0.236 0.000 0.780 28 P CB 1.001 32.570 31.700 -0.218 0.000 0.898 29 K N 0.492 120.847 120.400 -0.075 0.000 2.397 29 K HA 0.134 4.453 4.320 -0.001 0.000 0.265 29 K C 0.396 176.971 176.600 -0.042 0.000 0.982 29 K CA 0.182 56.440 56.287 -0.048 0.000 0.931 29 K CB 0.066 32.548 32.500 -0.030 0.000 0.943 29 K HN 0.505 nan 8.250 nan 0.000 0.501 30 T N 0.000 114.535 114.554 -0.031 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 30 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 30 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658