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 1tyl_1_B 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 0.000 175.784 175.800 -0.027 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 V N 3.429 123.147 119.914 -0.327 0.000 2.901 2 V HA 0.092 4.204 4.120 -0.013 0.000 0.307 2 V C -0.330 175.773 176.094 0.015 0.000 1.084 2 V CA 0.393 62.589 62.300 -0.175 0.000 1.184 2 V CB 0.861 32.522 31.823 -0.271 0.000 0.941 2 V HN 0.714 nan 8.190 nan 0.000 0.493 3 N N 4.101 122.796 118.700 -0.008 0.000 2.898 3 N HA 0.456 5.188 4.740 -0.013 0.000 0.245 3 N C -0.806 174.685 175.510 -0.033 0.000 1.185 3 N CA -0.533 52.516 53.050 -0.002 0.000 0.879 3 N CB 0.469 38.953 38.487 -0.006 0.000 1.157 3 N HN 0.844 nan 8.380 nan 0.000 0.503 4 Q N -0.286 119.494 119.800 -0.032 0.000 2.630 4 Q HA 0.383 4.715 4.340 -0.013 0.000 0.295 4 Q C -1.173 174.800 176.000 -0.045 0.000 0.944 4 Q CA -0.970 54.808 55.803 -0.042 0.000 0.766 4 Q CB 1.051 29.787 28.738 -0.004 0.000 1.471 4 Q HN 0.229 nan 8.270 nan 0.000 0.416 5 H N 0.771 119.848 119.070 0.010 0.000 2.848 5 H HA 0.254 4.800 4.556 -0.016 0.000 0.317 5 H C -0.661 174.684 175.328 0.027 0.000 1.046 5 H CA 0.312 56.374 56.048 0.022 0.000 1.470 5 H CB 0.558 30.331 29.762 0.019 0.000 1.483 5 H HN 0.357 nan 8.280 nan 0.000 0.548 6 L N 4.760 126.070 121.223 0.145 0.000 2.295 6 L HA 0.276 4.608 4.340 -0.013 0.000 0.281 6 L C -0.344 176.610 176.870 0.140 0.000 1.018 6 L CA -0.363 54.553 54.840 0.126 0.000 0.841 6 L CB 0.887 43.011 42.059 0.107 0.000 1.218 6 L HN 0.552 nan 8.230 nan 0.000 0.424 7 C N 1.850 121.244 119.300 0.157 0.000 2.779 7 C HA 0.860 5.312 4.460 -0.013 0.000 0.314 7 C C 1.235 176.290 174.990 0.108 0.000 1.231 7 C CA 0.044 59.144 59.018 0.136 0.000 1.652 7 C CB 1.177 28.989 27.740 0.120 0.000 2.198 7 C HN 1.075 nan 8.230 nan 0.000 0.483 8 G N 2.409 111.249 108.800 0.067 0.000 2.634 8 G HA2 -0.346 3.606 3.960 -0.013 0.000 0.309 8 G HA3 -0.346 3.606 3.960 -0.013 0.000 0.309 8 G C 1.294 176.113 174.900 -0.135 0.000 1.265 8 G CA 1.316 46.407 45.100 -0.014 0.000 0.998 8 G HN 1.617 nan 8.290 nan 0.000 0.551 9 S N -0.757 114.808 115.700 -0.225 0.000 2.447 9 S HA -0.115 4.347 4.470 -0.013 0.000 0.233 9 S C 1.807 176.229 174.600 -0.297 0.000 1.006 9 S CA 1.951 59.977 58.200 -0.289 0.000 0.957 9 S CB -0.439 62.582 63.200 -0.297 0.000 0.773 9 S HN 0.714 nan 8.310 nan 0.000 0.507 10 H N 0.868 119.903 119.070 -0.058 0.000 2.389 10 H HA 0.096 4.632 4.556 -0.032 0.000 0.299 10 H C 2.157 177.457 175.328 -0.047 0.000 1.081 10 H CA 1.387 57.411 56.048 -0.040 0.000 1.345 10 H CB -0.557 29.196 29.762 -0.016 0.000 1.393 10 H HN 0.374 nan 8.280 nan 0.000 0.520 11 L N 0.734 121.979 121.223 0.037 0.000 2.017 11 L HA -0.117 4.215 4.340 -0.013 0.000 0.208 11 L C 2.374 179.167 176.870 -0.128 0.000 1.073 11 L CA 1.181 56.016 54.840 -0.007 0.000 0.745 11 L CB -0.837 41.245 42.059 0.038 0.000 0.894 11 L HN -0.042 nan 8.230 nan 0.000 0.432 12 V N -0.109 119.659 119.914 -0.243 0.000 2.343 12 V HA -0.217 3.895 4.120 -0.013 0.000 0.247 12 V C 2.643 178.598 176.094 -0.230 0.000 1.051 12 V CA 1.762 63.875 62.300 -0.312 0.000 1.036 12 V CB -0.696 30.924 31.823 -0.338 0.000 0.654 12 V HN 0.455 nan 8.190 nan 0.000 0.451 13 E N 0.282 120.413 120.200 -0.115 0.000 2.106 13 E HA -0.131 4.211 4.350 -0.013 0.000 0.192 13 E C 2.380 178.986 176.600 0.009 0.000 0.984 13 E CA 1.336 57.723 56.400 -0.022 0.000 0.806 13 E CB -0.476 29.226 29.700 0.003 0.000 0.750 13 E HN 0.566 nan 8.360 nan 0.000 0.458 14 A N 1.576 124.394 122.820 -0.004 0.000 1.865 14 A HA -0.189 4.124 4.320 -0.013 0.000 0.217 14 A C 2.407 179.949 177.584 -0.070 0.000 1.191 14 A CA 1.325 53.399 52.037 0.061 0.000 0.623 14 A CB -0.874 18.192 19.000 0.110 0.000 0.826 14 A HN 0.181 nan 8.150 nan 0.000 0.444 15 L N -2.286 118.767 121.223 -0.283 0.000 1.989 15 L HA -0.251 4.081 4.340 -0.013 0.000 0.211 15 L C 2.595 179.117 176.870 -0.580 0.000 1.071 15 L CA 2.138 56.630 54.840 -0.580 0.000 0.749 15 L CB -0.787 40.608 42.059 -1.107 0.000 0.890 15 L HN 0.580 nan 8.230 nan 0.000 0.431 16 Y N 0.424 120.332 120.300 -0.652 0.000 2.069 16 Y HA -0.350 4.202 4.550 0.003 0.000 0.278 16 Y C 2.401 178.277 175.900 -0.040 0.000 1.175 16 Y CA 2.089 60.081 58.100 -0.179 0.000 1.134 16 Y CB -0.327 38.115 38.460 -0.029 0.000 0.965 16 Y HN 0.070 nan 8.280 nan 0.000 0.498 17 L N -0.795 120.416 121.223 -0.020 0.000 2.027 17 L HA -0.121 4.212 4.340 -0.013 0.000 0.206 17 L C 2.281 179.109 176.870 -0.069 0.000 1.074 17 L CA 1.686 56.505 54.840 -0.035 0.000 0.745 17 L CB -0.955 41.165 42.059 0.101 0.000 0.898 17 L HN 0.127 nan 8.230 nan 0.000 0.433 18 V N -1.054 118.817 119.914 -0.072 0.000 2.427 18 V HA -0.305 3.808 4.120 -0.013 0.000 0.248 18 V C 2.449 178.476 176.094 -0.112 0.000 1.051 18 V CA 1.854 64.085 62.300 -0.116 0.000 1.048 18 V CB -0.576 31.116 31.823 -0.218 0.000 0.666 18 V HN 0.662 nan 8.190 nan 0.000 0.456 19 C N -0.530 118.706 119.300 -0.106 0.000 2.495 19 C HA 0.421 4.874 4.460 -0.013 0.000 0.275 19 C C 1.995 176.959 174.990 -0.044 0.000 1.392 19 C CA -0.137 58.858 59.018 -0.039 0.000 1.766 19 C CB -1.307 26.473 27.740 0.066 0.000 1.933 19 C HN 0.780 nan 8.230 nan 0.000 0.519 20 G N 1.728 110.455 108.800 -0.122 0.000 2.627 20 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.312 20 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.312 20 G C 0.579 175.423 174.900 -0.092 0.000 1.299 20 G CA 0.826 45.837 45.100 -0.148 0.000 0.989 20 G HN 0.569 nan 8.290 nan 0.000 0.547 21 E N 0.660 120.827 120.200 -0.054 0.000 2.401 21 E HA -0.047 4.295 4.350 -0.013 0.000 0.199 21 E C 2.571 179.175 176.600 0.007 0.000 1.023 21 E CA 0.876 57.264 56.400 -0.020 0.000 0.859 21 E CB -0.038 29.654 29.700 -0.012 0.000 0.780 21 E HN 0.498 nan 8.360 nan 0.000 0.523 22 R N 0.466 120.977 120.500 0.018 0.000 2.066 22 R HA 0.017 4.349 4.340 -0.013 0.000 0.232 22 R C 1.176 177.515 176.300 0.066 0.000 1.131 22 R CA 0.844 56.969 56.100 0.042 0.000 0.955 22 R CB -0.183 30.148 30.300 0.051 0.000 0.851 22 R HN 0.220 nan 8.270 nan 0.000 0.432 23 G N -0.211 108.650 108.800 0.102 0.000 2.660 23 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.247 23 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.247 23 G C -0.513 174.543 174.900 0.259 0.000 1.328 23 G CA -0.257 44.924 45.100 0.134 0.000 0.884 23 G HN 0.332 nan 8.290 nan 0.000 0.531 24 F N -2.591 117.410 119.950 0.085 0.000 2.831 24 F HA 0.860 5.378 4.527 -0.015 0.000 0.318 24 F C -0.727 175.180 175.800 0.178 0.000 1.174 24 F CA -1.813 56.228 58.000 0.068 0.000 0.918 24 F CB 0.977 39.965 39.000 -0.020 0.000 1.364 24 F HN 1.249 nan 8.300 nan 0.000 0.475 25 F N 0.597 120.703 119.950 0.259 0.000 2.529 25 F HA 0.702 5.224 4.527 -0.009 0.000 0.320 25 F C -1.969 174.048 175.800 0.361 0.000 1.118 25 F CA -1.632 56.462 58.000 0.155 0.000 0.915 25 F CB 1.408 40.454 39.000 0.077 0.000 1.161 25 F HN 0.669 nan 8.300 nan 0.000 0.445 26 Y N 3.598 124.073 120.300 0.291 0.000 2.388 26 Y HA 0.555 5.108 4.550 0.005 0.000 0.328 26 Y C -0.584 175.441 175.900 0.208 0.000 0.963 26 Y CA -0.916 57.322 58.100 0.231 0.000 1.240 26 Y CB 1.450 40.074 38.460 0.274 0.000 1.118 26 Y HN 0.851 nan 8.280 nan 0.000 0.484 27 T N 5.135 119.549 114.554 -0.232 0.000 3.150 27 T HA 0.314 4.656 4.350 -0.013 0.000 0.383 27 T C -2.136 172.371 174.700 -0.321 0.000 1.313 27 T CA -1.526 60.466 62.100 -0.179 0.000 1.235 27 T CB 1.143 70.064 68.868 0.088 0.000 1.088 27 T HN 0.555 nan 8.240 nan 0.000 0.556 28 P HA 0.112 nan 4.420 nan 0.000 0.236 28 P C 0.224 177.444 177.300 -0.133 0.000 1.177 28 P CA -0.101 62.788 63.100 -0.351 0.000 0.773 28 P CB 0.299 31.797 31.700 -0.338 0.000 0.878 29 K N 1.689 122.026 120.400 -0.105 0.000 2.402 29 K HA 0.210 4.523 4.320 -0.013 0.000 0.279 29 K C 0.941 177.523 176.600 -0.030 0.000 1.082 29 K CA 0.610 56.870 56.287 -0.045 0.000 1.080 29 K CB -0.365 32.117 32.500 -0.029 0.000 0.899 29 K HN 0.251 nan 8.250 nan 0.000 0.469 30 T N 0.000 114.544 114.554 -0.017 0.000 3.816 30 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.869 68.868 0.002 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658