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 1fu2_1_H 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 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.003 39.000 0.005 0.000 1.145 2 V N 3.354 123.019 119.914 -0.414 0.000 2.516 2 V HA 0.422 4.542 4.120 -0.001 0.000 0.271 2 V C -1.187 174.694 176.094 -0.354 0.000 0.992 2 V CA -0.557 61.600 62.300 -0.238 0.000 0.857 2 V CB 1.148 32.947 31.823 -0.039 0.000 1.047 2 V HN 0.361 nan 8.190 nan 0.000 0.455 3 N N 3.743 122.271 118.700 -0.287 0.000 2.527 3 N HA 0.304 5.044 4.740 -0.001 0.000 0.236 3 N C 0.878 176.343 175.510 -0.074 0.000 0.999 3 N CA -0.372 52.563 53.050 -0.191 0.000 0.935 3 N CB 2.098 40.481 38.487 -0.174 0.000 1.132 3 N HN 0.516 nan 8.380 nan 0.000 0.511 4 Q N 0.478 120.271 119.800 -0.013 0.000 2.137 4 Q HA -0.127 4.213 4.340 -0.001 0.000 0.198 4 Q C 1.313 177.351 176.000 0.064 0.000 0.960 4 Q CA 1.087 56.911 55.803 0.036 0.000 0.847 4 Q CB -0.299 28.487 28.738 0.080 0.000 0.915 4 Q HN 0.659 nan 8.270 nan 0.000 0.448 5 H N 0.882 119.946 119.070 -0.010 0.000 2.426 5 H HA -0.061 4.495 4.556 -0.001 0.000 0.298 5 H C 1.775 177.099 175.328 -0.007 0.000 1.107 5 H CA 1.486 57.536 56.048 0.003 0.000 1.298 5 H CB -0.047 29.712 29.762 -0.005 0.000 1.377 5 H HN 0.105 nan 8.280 nan 0.000 0.519 6 L N -1.755 119.406 121.223 -0.104 0.000 2.168 6 L HA -0.064 4.276 4.340 -0.001 0.000 0.203 6 L C 2.782 179.599 176.870 -0.088 0.000 1.078 6 L CA 0.645 55.400 54.840 -0.143 0.000 0.780 6 L CB -0.476 41.514 42.059 -0.114 0.000 0.939 6 L HN 0.378 nan 8.230 nan 0.000 0.451 7 C N 0.603 119.859 119.300 -0.074 0.000 2.413 7 C HA -0.130 4.330 4.460 -0.001 0.000 0.277 7 C C 2.832 177.786 174.990 -0.059 0.000 1.265 7 C CA 1.247 60.233 59.018 -0.053 0.000 1.752 7 C CB -1.133 26.583 27.740 -0.040 0.000 1.998 7 C HN 0.673 nan 8.230 nan 0.000 0.489 8 G N -0.460 108.291 108.800 -0.083 0.000 2.422 8 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 8 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 8 G C 1.716 176.507 174.900 -0.180 0.000 1.140 8 G CA 1.163 46.165 45.100 -0.164 0.000 0.775 8 G HN 0.641 nan 8.290 nan 0.000 0.545 9 S N -0.936 114.681 115.700 -0.139 0.000 2.528 9 S HA 0.150 4.620 4.470 -0.001 0.000 0.219 9 S C 1.652 176.203 174.600 -0.081 0.000 0.985 9 S CA 0.019 58.144 58.200 -0.125 0.000 0.914 9 S CB -0.130 62.976 63.200 -0.158 0.000 0.776 9 S HN 0.501 nan 8.310 nan 0.000 0.526 10 H N 1.076 120.060 119.070 -0.144 0.000 2.406 10 H HA 0.293 4.849 4.556 -0.000 0.000 0.304 10 H C 1.899 177.153 175.328 -0.123 0.000 1.042 10 H CA 0.732 56.711 56.048 -0.115 0.000 1.360 10 H CB 0.051 29.756 29.762 -0.096 0.000 1.448 10 H HN 0.271 nan 8.280 nan 0.000 0.553 11 L N 0.513 121.720 121.223 -0.026 0.000 2.042 11 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 11 L C 2.692 179.452 176.870 -0.183 0.000 1.076 11 L CA 0.922 55.701 54.840 -0.102 0.000 0.749 11 L CB -0.486 41.496 42.059 -0.128 0.000 0.893 11 L HN 0.103 nan 8.230 nan 0.000 0.432 12 V N -0.047 119.743 119.914 -0.208 0.000 2.764 12 V HA -0.270 3.850 4.120 -0.001 0.000 0.261 12 V C 2.438 178.421 176.094 -0.185 0.000 1.108 12 V CA 1.756 63.921 62.300 -0.226 0.000 1.129 12 V CB -0.331 31.398 31.823 -0.156 0.000 0.701 12 V HN 0.473 nan 8.190 nan 0.000 0.495 13 E N 1.081 121.181 120.200 -0.166 0.000 2.015 13 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 13 E C 2.308 178.837 176.600 -0.118 0.000 0.991 13 E CA 1.558 57.877 56.400 -0.135 0.000 0.802 13 E CB -0.766 28.830 29.700 -0.174 0.000 0.759 13 E HN 0.694 nan 8.360 nan 0.000 0.447 14 A N 1.049 123.786 122.820 -0.139 0.000 2.172 14 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 14 A C 2.275 179.725 177.584 -0.223 0.000 1.154 14 A CA 0.629 52.587 52.037 -0.132 0.000 0.701 14 A CB -0.528 18.412 19.000 -0.099 0.000 0.789 14 A HN 0.118 nan 8.150 nan 0.000 0.465 15 L N -2.470 118.519 121.223 -0.390 0.000 2.072 15 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 15 L C 2.492 178.844 176.870 -0.863 0.000 1.079 15 L CA 1.458 55.823 54.840 -0.793 0.000 0.752 15 L CB -0.472 40.775 42.059 -1.353 0.000 0.906 15 L HN 0.583 nan 8.230 nan 0.000 0.436 16 Y N 0.341 120.302 120.300 -0.567 0.000 2.220 16 Y HA -0.244 4.305 4.550 -0.001 0.000 0.291 16 Y C 2.327 178.241 175.900 0.022 0.000 1.129 16 Y CA 1.547 59.636 58.100 -0.019 0.000 1.161 16 Y CB -0.002 38.510 38.460 0.087 0.000 0.997 16 Y HN 0.054 nan 8.280 nan 0.000 0.522 17 L N -1.106 120.127 121.223 0.016 0.000 1.988 17 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 17 L C 2.303 179.113 176.870 -0.101 0.000 1.071 17 L CA 1.624 56.458 54.840 -0.010 0.000 0.744 17 L CB -0.911 41.168 42.059 0.034 0.000 0.893 17 L HN 0.088 nan 8.230 nan 0.000 0.433 18 V N -0.815 119.042 119.914 -0.096 0.000 2.332 18 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 18 V C 1.573 177.622 176.094 -0.074 0.000 1.055 18 V CA 1.783 64.037 62.300 -0.077 0.000 1.038 18 V CB -0.098 31.680 31.823 -0.075 0.000 0.651 18 V HN 0.686 nan 8.190 nan 0.000 0.450 19 C N 0.343 119.590 119.300 -0.089 0.000 2.513 19 C HA 0.467 4.926 4.460 -0.001 0.000 0.281 19 C C 2.101 177.045 174.990 -0.076 0.000 1.501 19 C CA -0.402 58.618 59.018 0.003 0.000 1.749 19 C CB -0.955 26.886 27.740 0.168 0.000 2.955 19 C HN 0.630 nan 8.230 nan 0.000 0.532 20 G N 0.265 108.865 108.800 -0.334 0.000 2.421 20 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 20 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 20 G C 1.529 176.230 174.900 -0.332 0.000 1.143 20 G CA 0.852 45.516 45.100 -0.727 0.000 0.784 20 G HN 0.513 nan 8.290 nan 0.000 0.541 21 E N -0.185 119.920 120.200 -0.158 0.000 2.413 21 E HA 0.131 4.480 4.350 -0.001 0.000 0.203 21 E C 2.462 179.034 176.600 -0.048 0.000 0.957 21 E CA 0.023 56.377 56.400 -0.078 0.000 0.950 21 E CB 0.327 29.999 29.700 -0.046 0.000 0.957 21 E HN 0.331 nan 8.360 nan 0.000 0.497 22 R N 0.320 120.800 120.500 -0.034 0.000 2.223 22 R HA 0.194 4.534 4.340 -0.001 0.000 0.198 22 R C 1.007 177.309 176.300 0.004 0.000 0.984 22 R CA 0.606 56.706 56.100 0.001 0.000 1.018 22 R CB 0.439 30.754 30.300 0.025 0.000 0.945 22 R HN 0.128 nan 8.270 nan 0.000 0.479 23 G N 0.850 109.642 108.800 -0.015 0.000 2.750 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.228 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.228 23 G C -0.382 174.588 174.900 0.116 0.000 1.367 23 G CA -0.093 44.960 45.100 -0.078 0.000 0.871 23 G HN 0.296 nan 8.290 nan 0.000 0.560 24 F N -3.576 116.353 119.950 -0.036 0.000 2.711 24 F HA 0.851 5.378 4.527 -0.001 0.000 0.313 24 F C -1.017 174.777 175.800 -0.010 0.000 1.141 24 F CA -2.045 55.983 58.000 0.046 0.000 0.941 24 F CB 0.887 39.915 39.000 0.046 0.000 1.349 24 F HN 0.554 nan 8.300 nan 0.000 0.464 25 F N 1.039 121.162 119.950 0.287 0.000 2.522 25 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 25 F C -1.013 175.002 175.800 0.359 0.000 1.077 25 F CA -0.888 57.242 58.000 0.217 0.000 0.944 25 F CB 2.146 41.218 39.000 0.119 0.000 1.175 25 F HN 0.633 nan 8.300 nan 0.000 0.468 26 Y N 0.227 120.714 120.300 0.311 0.000 2.552 26 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 26 Y C -1.363 174.643 175.900 0.177 0.000 1.094 26 Y CA -1.016 57.219 58.100 0.226 0.000 1.028 26 Y CB 2.171 40.756 38.460 0.209 0.000 1.321 26 Y HN 0.474 nan 8.280 nan 0.000 0.456 27 T N 7.912 122.011 114.554 -0.758 0.000 2.965 27 T HA 0.267 4.617 4.350 -0.001 0.000 0.306 27 T C -2.405 171.675 174.700 -1.033 0.000 0.991 27 T CA -1.244 60.480 62.100 -0.626 0.000 1.001 27 T CB 1.773 70.500 68.868 -0.235 0.000 0.984 27 T HN 0.417 nan 8.240 nan 0.000 0.446 28 P HA -0.039 nan 4.420 nan 0.000 0.220 28 P C 1.317 178.530 177.300 -0.146 0.000 1.148 28 P CA 0.923 63.802 63.100 -0.369 0.000 0.803 28 P CB 0.316 32.041 31.700 0.042 0.000 0.782 29 K N -0.370 119.941 120.400 -0.147 0.000 2.034 29 K HA -0.107 4.212 4.320 -0.001 0.000 0.214 29 K C 1.289 177.856 176.600 -0.055 0.000 1.051 29 K CA 1.653 57.900 56.287 -0.067 0.000 0.931 29 K CB -1.153 31.309 32.500 -0.064 0.000 0.715 29 K HN 0.338 nan 8.250 nan 0.000 0.446 30 T N 0.000 114.495 114.554 -0.098 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 30 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 30 T CB 0.000 68.840 68.868 -0.048 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658