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 2tci_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.781 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 2 V N 1.686 121.283 119.914 -0.528 0.000 2.901 2 V HA 0.205 4.304 4.120 -0.035 0.000 0.307 2 V C -0.161 175.893 176.094 -0.067 0.000 1.084 2 V CA -0.150 61.980 62.300 -0.283 0.000 1.184 2 V CB 0.908 32.529 31.823 -0.337 0.000 0.941 2 V HN 0.809 nan 8.190 nan 0.000 0.493 3 N N 3.007 121.673 118.700 -0.057 0.000 2.898 3 N HA 0.482 5.201 4.740 -0.035 0.000 0.245 3 N C -0.573 174.892 175.510 -0.074 0.000 1.185 3 N CA -0.455 52.574 53.050 -0.035 0.000 0.879 3 N CB 0.503 38.975 38.487 -0.026 0.000 1.157 3 N HN 1.036 nan 8.380 nan 0.000 0.503 4 Q N 0.064 119.810 119.800 -0.089 0.000 2.685 4 Q HA 0.317 4.636 4.340 -0.035 0.000 0.301 4 Q C -1.348 174.571 176.000 -0.135 0.000 0.924 4 Q CA -0.958 54.776 55.803 -0.115 0.000 0.755 4 Q CB 0.833 29.538 28.738 -0.054 0.000 1.470 4 Q HN 0.249 nan 8.270 nan 0.000 0.434 5 H N 0.828 119.893 119.070 -0.009 0.000 2.899 5 H HA 0.283 4.815 4.556 -0.039 0.000 0.303 5 H C -0.632 174.700 175.328 0.006 0.000 1.042 5 H CA 0.285 56.337 56.048 0.006 0.000 1.479 5 H CB 0.454 30.220 29.762 0.006 0.000 1.493 5 H HN 0.354 nan 8.280 nan 0.000 0.534 6 L N 4.578 125.874 121.223 0.121 0.000 2.280 6 L HA 0.306 4.624 4.340 -0.035 0.000 0.287 6 L C -0.268 176.676 176.870 0.125 0.000 1.023 6 L CA -0.365 54.536 54.840 0.103 0.000 0.819 6 L CB 1.016 43.128 42.059 0.088 0.000 1.212 6 L HN 0.576 nan 8.230 nan 0.000 0.420 7 C N 1.527 120.911 119.300 0.140 0.000 3.044 7 C HA 0.858 5.297 4.460 -0.035 0.000 0.315 7 C C 1.216 176.271 174.990 0.109 0.000 1.320 7 C CA -0.011 59.083 59.018 0.127 0.000 1.582 7 C CB 1.169 28.978 27.740 0.114 0.000 2.039 7 C HN 1.071 nan 8.230 nan 0.000 0.466 8 G N 2.148 110.988 108.800 0.066 0.000 2.672 8 G HA2 -0.353 3.586 3.960 -0.035 0.000 0.324 8 G HA3 -0.353 3.586 3.960 -0.035 0.000 0.324 8 G C 1.280 176.099 174.900 -0.135 0.000 1.286 8 G CA 1.509 46.603 45.100 -0.009 0.000 1.004 8 G HN 1.700 nan 8.290 nan 0.000 0.548 9 S N -0.757 114.814 115.700 -0.214 0.000 2.447 9 S HA -0.091 4.357 4.470 -0.035 0.000 0.233 9 S C 1.794 176.208 174.600 -0.310 0.000 1.006 9 S CA 1.846 59.871 58.200 -0.292 0.000 0.957 9 S CB -0.432 62.587 63.200 -0.302 0.000 0.773 9 S HN 0.709 nan 8.310 nan 0.000 0.507 10 H N 0.829 119.856 119.070 -0.072 0.000 2.389 10 H HA 0.086 4.624 4.556 -0.030 0.000 0.299 10 H C 2.144 177.430 175.328 -0.069 0.000 1.081 10 H CA 1.411 57.425 56.048 -0.058 0.000 1.345 10 H CB -0.505 29.238 29.762 -0.033 0.000 1.393 10 H HN 0.365 nan 8.280 nan 0.000 0.520 11 L N 1.469 122.702 121.223 0.018 0.000 2.027 11 L HA -0.130 4.189 4.340 -0.035 0.000 0.206 11 L C 2.665 179.433 176.870 -0.171 0.000 1.074 11 L CA 1.392 56.210 54.840 -0.037 0.000 0.745 11 L CB -0.893 41.166 42.059 -0.001 0.000 0.898 11 L HN 0.168 nan 8.230 nan 0.000 0.433 12 V N -3.003 116.735 119.914 -0.292 0.000 2.427 12 V HA -0.156 3.943 4.120 -0.035 0.000 0.248 12 V C 2.359 178.287 176.094 -0.277 0.000 1.051 12 V CA 1.633 63.715 62.300 -0.362 0.000 1.048 12 V CB -0.871 30.744 31.823 -0.346 0.000 0.666 12 V HN 0.437 nan 8.190 nan 0.000 0.456 13 E N 1.220 121.332 120.200 -0.147 0.000 2.077 13 E HA -0.120 4.209 4.350 -0.035 0.000 0.193 13 E C 2.454 179.053 176.600 -0.002 0.000 0.989 13 E CA 1.754 58.129 56.400 -0.042 0.000 0.800 13 E CB -0.689 29.002 29.700 -0.015 0.000 0.746 13 E HN 0.729 nan 8.360 nan 0.000 0.452 14 A N 1.263 124.075 122.820 -0.013 0.000 1.883 14 A HA -0.167 4.132 4.320 -0.035 0.000 0.217 14 A C 2.427 179.974 177.584 -0.063 0.000 1.186 14 A CA 1.303 53.379 52.037 0.065 0.000 0.624 14 A CB -0.838 18.240 19.000 0.131 0.000 0.822 14 A HN 0.195 nan 8.150 nan 0.000 0.444 15 L N -2.200 118.859 121.223 -0.273 0.000 2.046 15 L HA -0.215 4.104 4.340 -0.035 0.000 0.208 15 L C 2.594 179.124 176.870 -0.567 0.000 1.077 15 L CA 1.817 56.341 54.840 -0.526 0.000 0.747 15 L CB -0.632 40.850 42.059 -0.961 0.000 0.896 15 L HN 0.595 nan 8.230 nan 0.000 0.432 16 Y N 0.388 120.308 120.300 -0.633 0.000 2.165 16 Y HA -0.299 4.237 4.550 -0.024 0.000 0.286 16 Y C 2.366 178.241 175.900 -0.041 0.000 1.155 16 Y CA 1.671 59.660 58.100 -0.185 0.000 1.164 16 Y CB -0.166 38.275 38.460 -0.030 0.000 0.978 16 Y HN 0.057 nan 8.280 nan 0.000 0.513 17 L N -1.203 119.991 121.223 -0.047 0.000 2.005 17 L HA -0.169 4.150 4.340 -0.035 0.000 0.207 17 L C 2.211 179.030 176.870 -0.085 0.000 1.072 17 L CA 1.531 56.335 54.840 -0.060 0.000 0.744 17 L CB -0.573 41.532 42.059 0.077 0.000 0.895 17 L HN 0.122 nan 8.230 nan 0.000 0.433 18 V N -0.594 119.272 119.914 -0.080 0.000 2.343 18 V HA -0.323 3.776 4.120 -0.035 0.000 0.247 18 V C 2.477 178.503 176.094 -0.114 0.000 1.051 18 V CA 1.944 64.168 62.300 -0.128 0.000 1.036 18 V CB -0.550 31.144 31.823 -0.215 0.000 0.654 18 V HN 0.639 nan 8.190 nan 0.000 0.451 19 C N -0.413 118.829 119.300 -0.097 0.000 2.495 19 C HA 0.382 4.820 4.460 -0.035 0.000 0.275 19 C C 2.071 177.041 174.990 -0.034 0.000 1.392 19 C CA -0.083 58.918 59.018 -0.028 0.000 1.766 19 C CB -1.377 26.411 27.740 0.080 0.000 1.933 19 C HN 0.805 nan 8.230 nan 0.000 0.519 20 G N 1.245 109.979 108.800 -0.110 0.000 2.652 20 G HA2 -0.386 3.553 3.960 -0.035 0.000 0.318 20 G HA3 -0.386 3.553 3.960 -0.035 0.000 0.318 20 G C 0.652 175.503 174.900 -0.081 0.000 1.295 20 G CA 0.889 45.900 45.100 -0.149 0.000 0.999 20 G HN 0.506 nan 8.290 nan 0.000 0.548 21 E N 0.660 120.831 120.200 -0.048 0.000 2.401 21 E HA -0.049 4.280 4.350 -0.035 0.000 0.199 21 E C 2.700 179.308 176.600 0.014 0.000 1.023 21 E CA 0.675 57.067 56.400 -0.013 0.000 0.859 21 E CB -0.064 29.629 29.700 -0.011 0.000 0.780 21 E HN 0.455 nan 8.360 nan 0.000 0.523 22 R N -0.041 120.474 120.500 0.026 0.000 2.153 22 R HA 0.040 4.358 4.340 -0.035 0.000 0.218 22 R C 1.086 177.433 176.300 0.079 0.000 1.072 22 R CA 0.537 56.667 56.100 0.049 0.000 0.990 22 R CB -0.032 30.299 30.300 0.053 0.000 0.889 22 R HN 0.167 nan 8.270 nan 0.000 0.452 23 G N 0.659 109.525 108.800 0.111 0.000 2.828 23 G HA2 -0.255 3.684 3.960 -0.035 0.000 0.463 23 G HA3 -0.255 3.684 3.960 -0.035 0.000 0.463 23 G C -0.357 174.695 174.900 0.253 0.000 1.394 23 G CA -0.109 45.074 45.100 0.138 0.000 0.862 23 G HN 0.318 nan 8.290 nan 0.000 0.540 24 F N -2.539 117.468 119.950 0.095 0.000 2.754 24 F HA 0.873 5.378 4.527 -0.037 0.000 0.320 24 F C -0.544 175.366 175.800 0.183 0.000 1.156 24 F CA -2.089 55.953 58.000 0.070 0.000 0.950 24 F CB 1.066 40.059 39.000 -0.013 0.000 1.388 24 F HN 1.095 nan 8.300 nan 0.000 0.485 25 F N 0.495 120.608 119.950 0.272 0.000 2.518 25 F HA 0.656 5.164 4.527 -0.032 0.000 0.323 25 F C -1.849 174.163 175.800 0.353 0.000 1.129 25 F CA -1.562 56.536 58.000 0.164 0.000 0.920 25 F CB 1.198 40.247 39.000 0.080 0.000 1.160 25 F HN 0.647 nan 8.300 nan 0.000 0.440 26 Y N 3.703 124.185 120.300 0.303 0.000 2.402 26 Y HA 0.563 5.103 4.550 -0.017 0.000 0.332 26 Y C -0.492 175.531 175.900 0.207 0.000 0.960 26 Y CA -1.053 57.193 58.100 0.243 0.000 1.228 26 Y CB 1.391 40.021 38.460 0.283 0.000 1.120 26 Y HN 0.821 nan 8.280 nan 0.000 0.491 27 T N 5.464 119.875 114.554 -0.238 0.000 3.141 27 T HA 0.290 4.619 4.350 -0.035 0.000 0.377 27 T C -2.205 172.306 174.700 -0.314 0.000 1.258 27 T CA -1.705 60.275 62.100 -0.200 0.000 1.263 27 T CB 1.173 70.073 68.868 0.053 0.000 1.066 27 T HN 0.456 nan 8.240 nan 0.000 0.546 28 P HA -0.012 nan 4.420 nan 0.000 0.222 28 P C 1.254 178.481 177.300 -0.122 0.000 1.147 28 P CA 0.708 63.615 63.100 -0.321 0.000 0.790 28 P CB 0.361 31.901 31.700 -0.267 0.000 0.780 29 K N -0.177 120.165 120.400 -0.098 0.000 2.155 29 K HA 0.083 4.382 4.320 -0.035 0.000 0.203 29 K C 1.476 178.061 176.600 -0.025 0.000 1.052 29 K CA 0.399 56.660 56.287 -0.043 0.000 0.948 29 K CB -0.323 32.156 32.500 -0.034 0.000 0.728 29 K HN 0.110 nan 8.250 nan 0.000 0.448 30 A N 0.000 122.808 122.820 -0.021 0.000 2.254 30 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 30 A CA 0.000 52.041 52.037 0.007 0.000 0.836 30 A CB 0.000 19.023 19.000 0.038 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486