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 2ceu_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.001 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 2 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 3 N N 4.870 123.575 118.700 0.008 0.000 2.401 3 N HA 0.333 5.073 4.740 -0.000 0.000 0.255 3 N C 0.436 175.956 175.510 0.017 0.000 1.110 3 N CA 0.267 53.347 53.050 0.050 0.000 0.949 3 N CB 1.417 39.937 38.487 0.055 0.000 1.110 3 N HN 0.783 nan 8.380 nan 0.000 0.490 4 Q N 1.607 121.396 119.800 -0.019 0.000 2.280 4 Q HA 0.121 4.461 4.340 -0.000 0.000 0.201 4 Q C -0.295 175.593 176.000 -0.187 0.000 0.890 4 Q CA -0.031 55.702 55.803 -0.116 0.000 0.947 4 Q CB 0.295 28.939 28.738 -0.157 0.000 1.081 4 Q HN 0.613 nan 8.270 nan 0.000 0.502 5 H N 0.443 119.499 119.070 -0.023 0.000 2.562 5 H HA 0.273 4.829 4.556 -0.000 0.000 0.352 5 H C -0.442 174.884 175.328 -0.004 0.000 1.125 5 H CA 0.115 56.156 56.048 -0.012 0.000 1.379 5 H CB 1.075 30.836 29.762 -0.001 0.000 1.464 5 H HN 0.083 nan 8.280 nan 0.000 0.563 6 L N 3.369 124.650 121.223 0.097 0.000 2.377 6 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 6 L C -0.738 176.178 176.870 0.076 0.000 0.991 6 L CA -0.388 54.497 54.840 0.075 0.000 0.851 6 L CB 1.114 43.176 42.059 0.005 0.000 1.218 6 L HN 0.507 nan 8.230 nan 0.000 0.420 7 C N 1.990 121.357 119.300 0.112 0.000 2.634 7 C HA 0.876 5.336 4.460 -0.000 0.000 0.313 7 C C 1.223 176.221 174.990 0.014 0.000 1.198 7 C CA 0.021 59.074 59.018 0.059 0.000 1.605 7 C CB 1.007 28.785 27.740 0.064 0.000 2.196 7 C HN 1.095 nan 8.230 nan 0.000 0.486 8 G N 2.857 111.648 108.800 -0.014 0.000 2.622 8 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.307 8 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.307 8 G C 1.352 176.217 174.900 -0.057 0.000 1.226 8 G CA 1.294 46.370 45.100 -0.040 0.000 0.997 8 G HN 1.578 nan 8.290 nan 0.000 0.551 9 S N -0.591 115.032 115.700 -0.128 0.000 2.399 9 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 9 S C 1.852 176.417 174.600 -0.058 0.000 1.022 9 S CA 2.170 60.309 58.200 -0.102 0.000 0.983 9 S CB -0.537 62.567 63.200 -0.160 0.000 0.803 9 S HN 0.751 nan 8.310 nan 0.000 0.480 10 H N 0.929 120.005 119.070 0.010 0.000 2.389 10 H HA 0.122 4.678 4.556 0.000 0.000 0.299 10 H C 2.137 177.446 175.328 -0.031 0.000 1.081 10 H CA 1.307 57.354 56.048 -0.002 0.000 1.345 10 H CB -0.636 29.127 29.762 0.001 0.000 1.393 10 H HN 0.393 nan 8.280 nan 0.000 0.520 11 L N 0.565 121.818 121.223 0.050 0.000 2.093 11 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 11 L C 2.280 179.043 176.870 -0.178 0.000 1.085 11 L CA 0.981 55.777 54.840 -0.074 0.000 0.755 11 L CB -0.587 41.413 42.059 -0.098 0.000 0.904 11 L HN -0.051 nan 8.230 nan 0.000 0.435 12 V N -0.134 119.717 119.914 -0.104 0.000 2.358 12 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 12 V C 2.647 178.789 176.094 0.080 0.000 1.047 12 V CA 1.685 63.943 62.300 -0.071 0.000 1.035 12 V CB -0.645 31.280 31.823 0.171 0.000 0.658 12 V HN 0.546 nan 8.190 nan 0.000 0.452 13 E N 1.350 121.623 120.200 0.122 0.000 2.058 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 13 E C 2.104 178.754 176.600 0.083 0.000 0.997 13 E CA 1.967 58.459 56.400 0.153 0.000 0.801 13 E CB -0.617 29.162 29.700 0.131 0.000 0.746 13 E HN 0.474 nan 8.360 nan 0.000 0.450 14 A N 0.619 123.442 122.820 0.005 0.000 1.908 14 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 14 A C 2.451 179.977 177.584 -0.096 0.000 1.181 14 A CA 1.656 53.667 52.037 -0.043 0.000 0.627 14 A CB -0.852 18.106 19.000 -0.071 0.000 0.818 14 A HN 0.362 nan 8.150 nan 0.000 0.445 15 L N -2.364 118.726 121.223 -0.222 0.000 2.046 15 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 15 L C 2.558 179.314 176.870 -0.188 0.000 1.077 15 L CA 1.372 56.011 54.840 -0.336 0.000 0.747 15 L CB -0.583 40.973 42.059 -0.838 0.000 0.896 15 L HN 0.444 nan 8.230 nan 0.000 0.432 16 Y N -0.740 119.566 120.300 0.010 0.000 2.293 16 Y HA -0.248 4.301 4.550 -0.000 0.000 0.291 16 Y C 2.236 178.153 175.900 0.028 0.000 1.137 16 Y CA 1.134 59.272 58.100 0.064 0.000 1.202 16 Y CB -0.300 38.207 38.460 0.078 0.000 0.990 16 Y HN 0.070 nan 8.280 nan 0.000 0.537 17 L N -0.966 120.340 121.223 0.139 0.000 2.005 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.186 179.080 176.870 0.040 0.000 1.072 17 L CA 1.529 56.414 54.840 0.076 0.000 0.744 17 L CB -0.853 41.232 42.059 0.044 0.000 0.895 17 L HN 0.005 nan 8.230 nan 0.000 0.433 18 V N -1.415 118.501 119.914 0.003 0.000 2.379 18 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 18 V C 2.397 178.490 176.094 -0.001 0.000 1.044 18 V CA 1.829 64.121 62.300 -0.014 0.000 1.036 18 V CB -0.397 31.396 31.823 -0.050 0.000 0.664 18 V HN 0.632 nan 8.190 nan 0.000 0.453 19 C N -0.791 118.509 119.300 -0.001 0.000 2.551 19 C HA 0.581 5.040 4.460 -0.000 0.000 0.277 19 C C 1.424 176.449 174.990 0.058 0.000 1.349 19 C CA 0.092 59.119 59.018 0.015 0.000 1.750 19 C CB -0.941 26.794 27.740 -0.008 0.000 2.058 19 C HN 0.838 nan 8.230 nan 0.000 0.518 20 G N 0.596 109.455 108.800 0.098 0.000 2.660 20 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.247 20 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.247 20 G C 0.282 175.316 174.900 0.222 0.000 1.328 20 G CA 0.157 45.336 45.100 0.133 0.000 0.884 20 G HN 0.383 nan 8.290 nan 0.000 0.531 21 E N 0.356 120.670 120.200 0.190 0.000 2.516 21 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 21 E C 2.395 179.124 176.600 0.216 0.000 1.069 21 E CA 0.932 57.470 56.400 0.230 0.000 0.876 21 E CB -0.131 29.632 29.700 0.106 0.000 0.843 21 E HN 0.518 nan 8.360 nan 0.000 0.530 22 R N 0.132 120.724 120.500 0.153 0.000 2.276 22 R HA 0.113 4.452 4.340 -0.000 0.000 0.203 22 R C 1.195 177.548 176.300 0.088 0.000 1.017 22 R CA 0.723 56.885 56.100 0.104 0.000 1.010 22 R CB -0.738 29.609 30.300 0.078 0.000 0.900 22 R HN 0.130 nan 8.270 nan 0.000 0.469 23 G N 1.728 110.583 108.800 0.090 0.000 2.645 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 23 G C -0.319 174.557 174.900 -0.041 0.000 1.322 23 G CA 0.185 45.229 45.100 -0.094 0.000 0.898 23 G HN 0.495 nan 8.290 nan 0.000 0.573 24 F N -1.400 118.398 119.950 -0.253 0.000 2.613 24 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 24 F C -0.008 175.721 175.800 -0.118 0.000 1.075 24 F CA -1.798 56.051 58.000 -0.252 0.000 0.945 24 F CB 0.870 39.649 39.000 -0.369 0.000 1.310 24 F HN 0.894 nan 8.300 nan 0.000 0.467 25 F N 0.000 119.974 119.950 0.040 0.000 2.286 25 F HA 0.000 4.527 4.527 0.001 0.000 0.279 25 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 25 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 25 F HN 0.000 nan 8.300 nan 0.000 0.574