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 2om1_1_4 DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.012 58.000 0.019 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 V N 2.321 121.683 119.914 -0.921 0.000 3.458 2 V HA 0.100 4.221 4.120 0.000 0.000 0.318 2 V C 1.279 177.093 176.094 -0.467 0.000 1.182 2 V CA 1.179 63.134 62.300 -0.575 0.000 1.303 2 V CB -1.595 29.951 31.823 -0.461 0.000 1.073 2 V HN 0.843 nan 8.190 nan 0.000 0.418 3 N N 1.175 119.705 118.700 -0.284 0.000 2.036 3 N HA -0.271 4.469 4.740 0.000 0.000 0.199 3 N C 1.919 177.455 175.510 0.042 0.000 1.036 3 N CA 2.667 55.755 53.050 0.064 0.000 0.870 3 N CB -0.297 38.325 38.487 0.224 0.000 1.055 3 N HN 0.665 nan 8.380 nan 0.000 0.436 4 Q N -0.817 119.009 119.800 0.042 0.000 2.084 4 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 4 Q C 1.878 177.920 176.000 0.070 0.000 0.978 4 Q CA 1.348 57.186 55.803 0.059 0.000 0.844 4 Q CB -0.211 28.562 28.738 0.059 0.000 0.898 4 Q HN 0.570 nan 8.270 nan 0.000 0.426 5 H N 0.990 120.041 119.070 -0.031 0.000 2.352 5 H HA -0.093 4.463 4.556 0.000 0.000 0.299 5 H C 1.851 177.167 175.328 -0.021 0.000 1.097 5 H CA 1.586 57.616 56.048 -0.031 0.000 1.311 5 H CB -0.123 29.594 29.762 -0.075 0.000 1.377 5 H HN 0.105 nan 8.280 nan 0.000 0.504 6 L N -1.093 120.098 121.223 -0.054 0.000 2.109 6 L HA -0.163 4.177 4.340 0.000 0.000 0.207 6 L C 2.952 179.868 176.870 0.077 0.000 1.086 6 L CA 0.952 55.779 54.840 -0.022 0.000 0.760 6 L CB -0.666 41.431 42.059 0.064 0.000 0.910 6 L HN 0.472 nan 8.230 nan 0.000 0.437 7 C N 0.759 120.094 119.300 0.059 0.000 2.413 7 C HA -0.129 4.331 4.460 0.000 0.000 0.276 7 C C 2.943 177.961 174.990 0.048 0.000 1.236 7 C CA 1.090 60.148 59.018 0.068 0.000 1.735 7 C CB -1.241 26.526 27.740 0.044 0.000 2.031 7 C HN 0.652 nan 8.230 nan 0.000 0.474 8 G N -0.570 108.226 108.800 -0.007 0.000 2.469 8 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 8 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 8 G C 1.930 176.684 174.900 -0.243 0.000 1.150 8 G CA 1.398 46.463 45.100 -0.058 0.000 0.763 8 G HN 0.640 nan 8.290 nan 0.000 0.561 9 S N -0.270 115.276 115.700 -0.257 0.000 2.370 9 S HA -0.172 4.298 4.470 0.000 0.000 0.226 9 S C 2.144 176.583 174.600 -0.268 0.000 1.033 9 S CA 1.595 59.613 58.200 -0.303 0.000 1.011 9 S CB -0.512 62.497 63.200 -0.318 0.000 0.852 9 S HN 0.621 nan 8.310 nan 0.000 0.457 10 H N 0.556 119.539 119.070 -0.145 0.000 2.395 10 H HA 0.080 4.636 4.556 0.000 0.000 0.299 10 H C 2.236 177.493 175.328 -0.119 0.000 1.070 10 H CA 1.368 57.354 56.048 -0.104 0.000 1.356 10 H CB -0.272 29.452 29.762 -0.064 0.000 1.401 10 H HN 0.366 nan 8.280 nan 0.000 0.524 11 L N 0.926 122.145 121.223 -0.008 0.000 2.012 11 L HA -0.179 4.162 4.340 0.000 0.000 0.210 11 L C 2.859 179.614 176.870 -0.192 0.000 1.073 11 L CA 1.327 56.129 54.840 -0.063 0.000 0.748 11 L CB -0.408 41.656 42.059 0.008 0.000 0.891 11 L HN 0.182 nan 8.230 nan 0.000 0.431 12 V N -3.579 116.151 119.914 -0.307 0.000 2.515 12 V HA -0.157 3.963 4.120 0.000 0.000 0.250 12 V C 2.291 178.238 176.094 -0.244 0.000 1.058 12 V CA 1.354 63.429 62.300 -0.375 0.000 1.064 12 V CB -0.551 31.059 31.823 -0.356 0.000 0.675 12 V HN 0.354 nan 8.190 nan 0.000 0.461 13 E N 1.343 121.450 120.200 -0.154 0.000 2.106 13 E HA -0.042 4.308 4.350 0.000 0.000 0.192 13 E C 2.418 179.009 176.600 -0.015 0.000 0.984 13 E CA 1.684 58.050 56.400 -0.056 0.000 0.806 13 E CB -0.619 29.034 29.700 -0.079 0.000 0.750 13 E HN 0.712 nan 8.360 nan 0.000 0.458 14 A N 1.149 123.931 122.820 -0.063 0.000 1.898 14 A HA -0.117 4.203 4.320 0.000 0.000 0.216 14 A C 2.392 179.900 177.584 -0.127 0.000 1.181 14 A CA 0.963 52.964 52.037 -0.060 0.000 0.620 14 A CB -0.686 18.287 19.000 -0.046 0.000 0.819 14 A HN 0.177 nan 8.150 nan 0.000 0.442 15 L N -2.092 118.960 121.223 -0.284 0.000 2.042 15 L HA -0.224 4.116 4.340 0.000 0.000 0.210 15 L C 2.587 179.252 176.870 -0.342 0.000 1.076 15 L CA 1.900 56.443 54.840 -0.494 0.000 0.749 15 L CB -0.725 40.635 42.059 -1.166 0.000 0.893 15 L HN 0.575 nan 8.230 nan 0.000 0.432 16 Y N 0.598 120.714 120.300 -0.305 0.000 2.128 16 Y HA -0.325 4.225 4.550 0.001 0.000 0.284 16 Y C 2.392 178.314 175.900 0.036 0.000 1.154 16 Y CA 1.857 59.997 58.100 0.066 0.000 1.149 16 Y CB -0.280 38.240 38.460 0.100 0.000 0.976 16 Y HN 0.048 nan 8.280 nan 0.000 0.505 17 L N -0.660 120.541 121.223 -0.037 0.000 1.994 17 L HA -0.133 4.207 4.340 0.000 0.000 0.208 17 L C 2.464 179.267 176.870 -0.112 0.000 1.071 17 L CA 1.959 56.745 54.840 -0.089 0.000 0.745 17 L CB -1.186 40.872 42.059 -0.003 0.000 0.892 17 L HN 0.209 nan 8.230 nan 0.000 0.431 18 V N -1.280 118.586 119.914 -0.081 0.000 2.591 18 V HA -0.237 3.884 4.120 0.000 0.000 0.249 18 V C 2.289 178.355 176.094 -0.046 0.000 1.053 18 V CA 1.758 64.024 62.300 -0.057 0.000 1.068 18 V CB -0.010 31.787 31.823 -0.044 0.000 0.689 18 V HN 0.733 nan 8.190 nan 0.000 0.462 19 C N 0.146 119.423 119.300 -0.038 0.000 2.485 19 C HA 0.415 4.875 4.460 0.000 0.000 0.277 19 C C 1.972 176.955 174.990 -0.011 0.000 1.376 19 C CA 0.125 59.158 59.018 0.025 0.000 1.759 19 C CB -1.329 26.506 27.740 0.158 0.000 1.970 19 C HN 0.837 nan 8.230 nan 0.000 0.509 20 G N 1.339 110.077 108.800 -0.103 0.000 2.634 20 G HA2 -0.355 3.606 3.960 0.000 0.000 0.309 20 G HA3 -0.355 3.606 3.960 0.000 0.000 0.309 20 G C 0.585 175.437 174.900 -0.080 0.000 1.265 20 G CA 0.788 45.806 45.100 -0.137 0.000 0.998 20 G HN 0.529 nan 8.290 nan 0.000 0.551 21 E N 0.783 120.959 120.200 -0.041 0.000 2.418 21 E HA 0.007 4.357 4.350 0.000 0.000 0.197 21 E C 2.644 179.250 176.600 0.010 0.000 1.026 21 E CA 0.589 56.982 56.400 -0.011 0.000 0.862 21 E CB -0.012 29.684 29.700 -0.007 0.000 0.799 21 E HN 0.482 nan 8.360 nan 0.000 0.518 22 R N 0.521 121.034 120.500 0.022 0.000 2.115 22 R HA 0.004 4.344 4.340 0.000 0.000 0.226 22 R C 1.309 177.646 176.300 0.061 0.000 1.100 22 R CA 0.523 56.648 56.100 0.042 0.000 0.980 22 R CB -0.269 30.064 30.300 0.055 0.000 0.875 22 R HN 0.170 nan 8.270 nan 0.000 0.445 23 G N 0.767 109.619 108.800 0.088 0.000 2.633 23 G HA2 -0.301 3.660 3.960 0.000 0.000 0.263 23 G HA3 -0.301 3.660 3.960 0.000 0.000 0.263 23 G C -0.169 174.873 174.900 0.237 0.000 1.310 23 G CA 0.273 45.438 45.100 0.109 0.000 0.914 23 G HN 0.399 nan 8.290 nan 0.000 0.569 24 F N -3.970 116.049 119.950 0.115 0.000 2.773 24 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 24 F C -1.098 174.836 175.800 0.224 0.000 1.160 24 F CA -1.776 56.311 58.000 0.145 0.000 0.920 24 F CB 1.158 40.231 39.000 0.122 0.000 1.323 24 F HN 0.911 nan 8.300 nan 0.000 0.457 25 F N 2.619 122.747 119.950 0.297 0.000 2.444 25 F HA 0.605 5.132 4.527 0.000 0.000 0.342 25 F C -1.661 174.378 175.800 0.399 0.000 1.121 25 F CA -1.637 56.490 58.000 0.211 0.000 0.997 25 F CB 1.205 40.269 39.000 0.107 0.000 1.130 25 F HN 0.582 nan 8.300 nan 0.000 0.454 26 Y N 5.142 125.190 120.300 -0.420 0.000 2.331 26 Y HA 0.528 5.077 4.550 -0.000 0.000 0.338 26 Y C -0.744 174.596 175.900 -0.934 0.000 0.976 26 Y CA -0.361 57.481 58.100 -0.429 0.000 1.137 26 Y CB 1.305 39.754 38.460 -0.018 0.000 1.172 26 Y HN 0.692 nan 8.280 nan 0.000 0.478 27 T N 8.160 121.937 114.554 -1.296 0.000 2.879 27 T HA 0.350 4.700 4.350 0.000 0.000 0.290 27 T C -1.927 172.267 174.700 -0.842 0.000 0.993 27 T CA -1.779 59.775 62.100 -0.910 0.000 0.975 27 T CB 1.313 69.936 68.868 -0.408 0.000 0.981 27 T HN 0.638 nan 8.240 nan 0.000 0.439 28 P HA 0.098 nan 4.420 nan 0.000 0.237 28 P C 0.268 177.476 177.300 -0.154 0.000 1.178 28 P CA 0.065 62.975 63.100 -0.316 0.000 0.766 28 P CB 0.293 31.950 31.700 -0.072 0.000 0.876 29 K N 0.000 120.323 120.400 -0.129 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.257 56.287 -0.050 0.000 0.000 29 K CB 0.000 32.494 32.500 -0.011 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000