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 2om0_1_T 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 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 2.564 122.023 119.914 -0.759 0.000 2.670 2 V HA 0.162 4.281 4.120 -0.002 0.000 0.344 2 V C 1.228 177.087 176.094 -0.393 0.000 1.648 2 V CA 0.263 62.264 62.300 -0.498 0.000 1.673 2 V CB -1.183 30.381 31.823 -0.432 0.000 1.382 2 V HN 0.751 nan 8.190 nan 0.000 0.503 3 N N 1.641 120.267 118.700 -0.124 0.000 2.043 3 N HA -0.227 4.512 4.740 -0.002 0.000 0.193 3 N C 1.756 177.300 175.510 0.056 0.000 1.037 3 N CA 2.292 55.399 53.050 0.094 0.000 0.851 3 N CB -0.041 38.551 38.487 0.175 0.000 1.027 3 N HN 0.694 nan 8.380 nan 0.000 0.422 4 Q N -0.348 119.482 119.800 0.050 0.000 2.119 4 Q HA -0.164 4.176 4.340 -0.002 0.000 0.201 4 Q C 1.947 177.994 176.000 0.079 0.000 0.972 4 Q CA 1.103 56.945 55.803 0.065 0.000 0.847 4 Q CB -0.190 28.586 28.738 0.063 0.000 0.903 4 Q HN 0.492 nan 8.270 nan 0.000 0.433 5 H N 0.882 119.934 119.070 -0.029 0.000 2.319 5 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 5 H C 1.788 177.109 175.328 -0.013 0.000 1.092 5 H CA 1.669 57.699 56.048 -0.030 0.000 1.302 5 H CB -0.141 29.574 29.762 -0.078 0.000 1.373 5 H HN 0.113 nan 8.280 nan 0.000 0.497 6 L N -1.084 120.102 121.223 -0.062 0.000 2.027 6 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 6 L C 3.011 179.931 176.870 0.084 0.000 1.074 6 L CA 1.082 55.910 54.840 -0.020 0.000 0.745 6 L CB -0.864 41.245 42.059 0.083 0.000 0.898 6 L HN 0.460 nan 8.230 nan 0.000 0.433 7 C N 1.027 120.370 119.300 0.072 0.000 2.398 7 C HA -0.155 4.304 4.460 -0.002 0.000 0.276 7 C C 2.943 177.965 174.990 0.054 0.000 1.222 7 C CA 1.111 60.175 59.018 0.077 0.000 1.746 7 C CB -1.316 26.456 27.740 0.055 0.000 2.039 7 C HN 0.648 nan 8.230 nan 0.000 0.470 8 G N -0.608 108.197 108.800 0.008 0.000 2.469 8 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 8 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 8 G C 1.943 176.724 174.900 -0.197 0.000 1.150 8 G CA 1.373 46.447 45.100 -0.043 0.000 0.763 8 G HN 0.644 nan 8.290 nan 0.000 0.561 9 S N -0.374 115.199 115.700 -0.212 0.000 2.368 9 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 9 S C 2.145 176.569 174.600 -0.293 0.000 1.030 9 S CA 1.450 59.477 58.200 -0.288 0.000 0.999 9 S CB -0.463 62.535 63.200 -0.335 0.000 0.844 9 S HN 0.617 nan 8.310 nan 0.000 0.459 10 H N 0.561 119.550 119.070 -0.135 0.000 2.395 10 H HA 0.082 4.637 4.556 -0.001 0.000 0.299 10 H C 2.225 177.481 175.328 -0.121 0.000 1.070 10 H CA 1.285 57.271 56.048 -0.102 0.000 1.356 10 H CB -0.281 29.443 29.762 -0.064 0.000 1.401 10 H HN 0.359 nan 8.280 nan 0.000 0.524 11 L N 0.931 122.139 121.223 -0.024 0.000 2.012 11 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 11 L C 2.851 179.583 176.870 -0.229 0.000 1.073 11 L CA 1.371 56.154 54.840 -0.095 0.000 0.748 11 L CB -0.405 41.619 42.059 -0.059 0.000 0.891 11 L HN 0.181 nan 8.230 nan 0.000 0.431 12 V N -2.949 116.766 119.914 -0.331 0.000 2.515 12 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 12 V C 2.294 178.234 176.094 -0.256 0.000 1.058 12 V CA 1.884 63.957 62.300 -0.379 0.000 1.064 12 V CB -0.596 31.033 31.823 -0.323 0.000 0.675 12 V HN 0.384 nan 8.190 nan 0.000 0.461 13 E N 1.626 121.729 120.200 -0.163 0.000 2.072 13 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 13 E C 2.133 178.718 176.600 -0.025 0.000 0.982 13 E CA 1.780 58.142 56.400 -0.062 0.000 0.803 13 E CB -0.642 29.009 29.700 -0.082 0.000 0.755 13 E HN 0.664 nan 8.360 nan 0.000 0.453 14 A N 0.574 123.347 122.820 -0.079 0.000 1.902 14 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 14 A C 2.314 179.810 177.584 -0.146 0.000 1.181 14 A CA 1.337 53.330 52.037 -0.073 0.000 0.623 14 A CB -0.753 18.215 19.000 -0.055 0.000 0.818 14 A HN 0.337 nan 8.150 nan 0.000 0.443 15 L N -2.074 118.961 121.223 -0.314 0.000 2.012 15 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 15 L C 2.593 179.183 176.870 -0.466 0.000 1.073 15 L CA 2.011 56.517 54.840 -0.556 0.000 0.748 15 L CB -0.744 40.630 42.059 -1.142 0.000 0.891 15 L HN 0.593 nan 8.230 nan 0.000 0.431 16 Y N 0.805 120.827 120.300 -0.463 0.000 2.081 16 Y HA -0.307 4.242 4.550 -0.002 0.000 0.280 16 Y C 2.362 178.271 175.900 0.014 0.000 1.163 16 Y CA 1.821 59.923 58.100 0.003 0.000 1.135 16 Y CB -0.276 38.242 38.460 0.097 0.000 0.970 16 Y HN 0.006 nan 8.280 nan 0.000 0.498 17 L N -1.583 119.607 121.223 -0.055 0.000 2.072 17 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 17 L C 2.347 179.145 176.870 -0.119 0.000 1.079 17 L CA 0.878 55.651 54.840 -0.112 0.000 0.752 17 L CB -0.670 41.388 42.059 -0.001 0.000 0.906 17 L HN 0.104 nan 8.230 nan 0.000 0.436 18 V N -0.928 118.931 119.914 -0.091 0.000 2.307 18 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 18 V C 2.475 178.536 176.094 -0.055 0.000 1.045 18 V CA 1.793 64.054 62.300 -0.066 0.000 1.024 18 V CB -0.288 31.500 31.823 -0.058 0.000 0.651 18 V HN 0.552 nan 8.190 nan 0.000 0.449 19 C N -0.346 118.926 119.300 -0.047 0.000 2.446 19 C HA 0.307 4.766 4.460 -0.002 0.000 0.279 19 C C 2.055 177.036 174.990 -0.015 0.000 1.366 19 C CA 0.162 59.191 59.018 0.017 0.000 1.763 19 C CB -1.449 26.376 27.740 0.140 0.000 1.929 19 C HN 0.840 nan 8.230 nan 0.000 0.509 20 G N 0.963 109.701 108.800 -0.103 0.000 2.611 20 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.301 20 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.301 20 G C 0.680 175.530 174.900 -0.083 0.000 1.233 20 G CA 0.759 45.774 45.100 -0.142 0.000 0.993 20 G HN 0.493 nan 8.290 nan 0.000 0.553 21 E N 0.725 120.897 120.200 -0.046 0.000 2.265 21 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 21 E C 2.715 179.319 176.600 0.007 0.000 0.996 21 E CA 0.861 57.251 56.400 -0.016 0.000 0.832 21 E CB -0.077 29.616 29.700 -0.012 0.000 0.756 21 E HN 0.498 nan 8.360 nan 0.000 0.491 22 R N 0.386 120.897 120.500 0.018 0.000 2.152 22 R HA -0.033 4.306 4.340 -0.002 0.000 0.232 22 R C 1.311 177.648 176.300 0.062 0.000 1.117 22 R CA 0.540 56.663 56.100 0.038 0.000 0.981 22 R CB -0.338 29.992 30.300 0.050 0.000 0.870 22 R HN 0.175 nan 8.270 nan 0.000 0.451 23 G N 0.651 109.506 108.800 0.093 0.000 2.645 23 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.246 23 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.246 23 G C -0.229 174.829 174.900 0.263 0.000 1.322 23 G CA 0.103 45.282 45.100 0.131 0.000 0.898 23 G HN 0.408 nan 8.290 nan 0.000 0.573 24 F N -3.836 116.189 119.950 0.124 0.000 2.773 24 F HA 0.746 5.273 4.527 -0.001 0.000 0.314 24 F C -1.409 174.556 175.800 0.274 0.000 1.160 24 F CA -1.759 56.343 58.000 0.170 0.000 0.920 24 F CB 1.219 40.307 39.000 0.148 0.000 1.323 24 F HN 0.957 nan 8.300 nan 0.000 0.457 25 F N 3.145 123.273 119.950 0.296 0.000 2.460 25 F HA 0.553 5.079 4.527 -0.001 0.000 0.341 25 F C -1.801 174.215 175.800 0.360 0.000 1.130 25 F CA -1.841 56.269 58.000 0.184 0.000 0.962 25 F CB 1.226 40.292 39.000 0.110 0.000 1.171 25 F HN 0.578 nan 8.300 nan 0.000 0.436 26 Y N 5.383 125.665 120.300 -0.030 0.000 2.356 26 Y HA 0.485 5.034 4.550 -0.002 0.000 0.334 26 Y C -0.482 175.198 175.900 -0.368 0.000 0.958 26 Y CA -0.800 57.261 58.100 -0.065 0.000 1.196 26 Y CB 1.140 39.706 38.460 0.175 0.000 1.137 26 Y HN 0.633 nan 8.280 nan 0.000 0.485 27 T N 5.276 119.271 114.554 -0.931 0.000 3.141 27 T HA 0.304 4.653 4.350 -0.002 0.000 0.377 27 T C -1.993 172.306 174.700 -0.669 0.000 1.258 27 T CA -1.458 60.159 62.100 -0.805 0.000 1.263 27 T CB 0.986 69.387 68.868 -0.778 0.000 1.066 27 T HN 0.570 nan 8.240 nan 0.000 0.546 28 P HA 0.101 nan 4.420 nan 0.000 0.233 28 P C 0.503 177.673 177.300 -0.217 0.000 1.167 28 P CA 0.151 62.972 63.100 -0.465 0.000 0.770 28 P CB 0.328 31.824 31.700 -0.341 0.000 0.837 29 K N 0.000 120.288 120.400 -0.187 0.000 0.000 29 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 29 K CA 0.000 56.225 56.287 -0.103 0.000 0.000 29 K CB 0.000 32.452 32.500 -0.081 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000