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 1w8p_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTP 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 0.000 175.844 175.800 0.074 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.028 39.000 0.046 0.000 1.145 2 V N 1.745 121.781 119.914 0.203 0.000 2.287 2 V HA -0.365 5.193 4.120 2.397 0.000 0.248 2 V C 2.240 178.471 176.094 0.228 0.000 1.053 2 V CA 2.573 64.992 62.300 0.199 0.000 1.027 2 V CB -0.495 31.406 31.823 0.130 0.000 0.646 2 V HN 0.890 nan 8.190 nan 0.000 0.447 3 N N 1.241 120.058 118.700 0.195 0.000 2.094 3 N HA -0.310 5.868 4.740 2.397 0.000 0.191 3 N C 1.854 177.452 175.510 0.145 0.000 1.023 3 N CA 2.329 55.465 53.050 0.143 0.000 0.857 3 N CB -0.835 37.710 38.487 0.097 0.000 1.013 3 N HN 0.687 nan 8.380 nan 0.000 0.426 4 Q N -0.683 119.225 119.800 0.180 0.000 2.119 4 Q HA -0.214 5.564 4.340 2.397 0.000 0.201 4 Q C 2.003 178.133 176.000 0.216 0.000 0.972 4 Q CA 1.273 57.181 55.803 0.173 0.000 0.847 4 Q CB -0.237 28.607 28.738 0.176 0.000 0.903 4 Q HN 0.663 nan 8.270 nan 0.000 0.433 5 H N 0.253 119.407 119.070 0.141 0.000 2.353 5 H HA -0.083 4.521 4.556 0.081 0.000 0.300 5 H C 1.733 177.124 175.328 0.104 0.000 1.090 5 H CA 1.985 58.106 56.048 0.122 0.000 1.327 5 H CB -0.136 29.687 29.762 0.100 0.000 1.383 5 H HN 0.262 nan 8.280 nan 0.000 0.508 6 L N -1.054 120.185 121.223 0.025 0.000 2.156 6 L HA -0.115 5.663 4.340 2.397 0.000 0.208 6 L C 2.900 179.833 176.870 0.106 0.000 1.095 6 L CA 0.850 55.693 54.840 0.004 0.000 0.770 6 L CB -0.570 41.549 42.059 0.101 0.000 0.914 6 L HN 0.453 nan 8.230 nan 0.000 0.439 7 C N 0.691 120.056 119.300 0.109 0.000 2.440 7 C HA -0.056 5.842 4.460 2.397 0.000 0.278 7 C C 2.899 177.948 174.990 0.099 0.000 1.295 7 C CA 0.907 59.995 59.018 0.117 0.000 1.738 7 C CB -1.186 26.607 27.740 0.087 0.000 1.987 7 C HN 0.628 nan 8.230 nan 0.000 0.492 8 G N -0.413 108.439 108.800 0.087 0.000 2.422 8 G HA2 -0.241 5.157 3.960 2.397 0.000 0.218 8 G HA3 -0.241 5.157 3.960 2.397 0.000 0.218 8 G C 1.934 176.710 174.900 -0.206 0.000 1.146 8 G CA 1.274 46.407 45.100 0.056 0.000 0.769 8 G HN 0.634 nan 8.290 nan 0.000 0.547 9 S N -0.227 115.346 115.700 -0.212 0.000 2.382 9 S HA -0.158 5.750 4.470 2.397 0.000 0.228 9 S C 2.114 176.531 174.600 -0.305 0.000 1.027 9 S CA 1.483 59.503 58.200 -0.300 0.000 0.991 9 S CB -0.506 62.490 63.200 -0.341 0.000 0.823 9 S HN 0.596 nan 8.310 nan 0.000 0.469 10 H N 0.431 119.414 119.070 -0.145 0.000 2.436 10 H HA 0.148 6.139 4.556 2.393 0.000 0.294 10 H C 2.166 177.410 175.328 -0.140 0.000 1.048 10 H CA 1.227 57.207 56.048 -0.114 0.000 1.353 10 H CB -0.184 29.535 29.762 -0.071 0.000 1.414 10 H HN 0.373 nan 8.280 nan 0.000 0.536 11 L N 0.212 121.401 121.223 -0.057 0.000 2.046 11 L HA -0.145 5.633 4.340 2.397 0.000 0.208 11 L C 2.578 179.268 176.870 -0.300 0.000 1.077 11 L CA 0.650 55.420 54.840 -0.117 0.000 0.747 11 L CB -0.210 41.839 42.059 -0.018 0.000 0.896 11 L HN 0.055 nan 8.230 nan 0.000 0.432 12 V N -0.231 119.405 119.914 -0.463 0.000 2.427 12 V HA -0.253 5.305 4.120 2.397 0.000 0.248 12 V C 2.313 178.259 176.094 -0.247 0.000 1.051 12 V CA 1.665 63.686 62.300 -0.466 0.000 1.048 12 V CB -0.418 31.155 31.823 -0.418 0.000 0.666 12 V HN 0.470 nan 8.190 nan 0.000 0.456 13 E N 0.411 120.503 120.200 -0.179 0.000 2.051 13 E HA -0.187 5.601 4.350 2.397 0.000 0.192 13 E C 2.358 178.943 176.600 -0.025 0.000 0.991 13 E CA 1.322 57.677 56.400 -0.076 0.000 0.799 13 E CB -0.345 29.302 29.700 -0.089 0.000 0.748 13 E HN 0.594 nan 8.360 nan 0.000 0.449 14 A N 1.345 124.120 122.820 -0.076 0.000 1.902 14 A HA -0.156 5.602 4.320 2.397 0.000 0.217 14 A C 2.220 179.721 177.584 -0.138 0.000 1.181 14 A CA 1.079 53.075 52.037 -0.069 0.000 0.623 14 A CB -0.676 18.290 19.000 -0.057 0.000 0.818 14 A HN 0.127 nan 8.150 nan 0.000 0.443 15 L N -2.009 119.028 121.223 -0.309 0.000 2.131 15 L HA -0.193 5.585 4.340 2.397 0.000 0.210 15 L C 2.561 179.188 176.870 -0.404 0.000 1.092 15 L CA 1.620 56.146 54.840 -0.524 0.000 0.759 15 L CB -0.602 40.770 42.059 -1.146 0.000 0.903 15 L HN 0.622 nan 8.230 nan 0.000 0.435 16 Y N 0.513 120.603 120.300 -0.351 0.000 2.128 16 Y HA -0.309 5.680 4.550 2.399 0.000 0.284 16 Y C 2.319 178.228 175.900 0.015 0.000 1.154 16 Y CA 1.830 59.949 58.100 0.032 0.000 1.149 16 Y CB -0.134 38.373 38.460 0.078 0.000 0.976 16 Y HN 0.067 nan 8.280 nan 0.000 0.505 17 L N -0.680 120.509 121.223 -0.056 0.000 2.044 17 L HA -0.081 5.697 4.340 2.397 0.000 0.205 17 L C 2.264 179.061 176.870 -0.122 0.000 1.075 17 L CA 1.600 56.372 54.840 -0.113 0.000 0.747 17 L CB -0.975 41.084 42.059 -0.000 0.000 0.903 17 L HN 0.137 nan 8.230 nan 0.000 0.435 18 V N -0.989 118.869 119.914 -0.093 0.000 2.295 18 V HA -0.325 5.232 4.120 2.397 0.000 0.246 18 V C 2.499 178.557 176.094 -0.061 0.000 1.049 18 V CA 1.970 64.227 62.300 -0.071 0.000 1.024 18 V CB -0.825 30.959 31.823 -0.066 0.000 0.648 18 V HN 0.635 nan 8.190 nan 0.000 0.447 19 C N -0.440 118.827 119.300 -0.054 0.000 2.495 19 C HA 0.418 6.316 4.460 2.397 0.000 0.275 19 C C 2.035 177.015 174.990 -0.017 0.000 1.392 19 C CA -0.079 58.948 59.018 0.014 0.000 1.766 19 C CB -1.299 26.525 27.740 0.140 0.000 1.933 19 C HN 0.820 nan 8.230 nan 0.000 0.519 20 G N 1.107 109.842 108.800 -0.108 0.000 2.634 20 G HA2 -0.404 4.994 3.960 2.397 0.000 0.309 20 G HA3 -0.404 4.994 3.960 2.397 0.000 0.309 20 G C 0.717 175.561 174.900 -0.093 0.000 1.265 20 G CA 0.900 45.908 45.100 -0.153 0.000 0.998 20 G HN 0.429 nan 8.290 nan 0.000 0.551 21 E N 0.534 120.699 120.200 -0.059 0.000 2.209 21 E HA -0.113 5.675 4.350 2.397 0.000 0.196 21 E C 2.778 179.373 176.600 -0.008 0.000 0.993 21 E CA 1.361 57.743 56.400 -0.030 0.000 0.819 21 E CB -0.087 29.601 29.700 -0.021 0.000 0.745 21 E HN 0.525 nan 8.360 nan 0.000 0.477 22 R N -0.205 120.300 120.500 0.009 0.000 2.120 22 R HA 0.022 5.799 4.340 2.397 0.000 0.234 22 R C 1.382 177.705 176.300 0.040 0.000 1.123 22 R CA 0.518 56.638 56.100 0.033 0.000 0.975 22 R CB -0.430 29.902 30.300 0.052 0.000 0.866 22 R HN 0.197 nan 8.270 nan 0.000 0.446 23 G N 0.854 109.693 108.800 0.066 0.000 2.645 23 G HA2 -0.237 5.161 3.960 2.397 0.000 0.239 23 G HA3 -0.237 5.161 3.960 2.397 0.000 0.239 23 G C -0.301 174.723 174.900 0.207 0.000 1.331 23 G CA -0.013 45.114 45.100 0.046 0.000 0.890 23 G HN 0.422 nan 8.290 nan 0.000 0.572 24 F N -3.863 116.071 119.950 -0.026 0.000 2.769 24 F HA 0.689 6.648 4.527 2.386 0.000 0.313 24 F C -1.412 174.387 175.800 -0.003 0.000 1.146 24 F CA -2.192 55.851 58.000 0.070 0.000 0.934 24 F CB 0.447 39.517 39.000 0.116 0.000 1.283 24 F HN 0.688 nan 8.300 nan 0.000 0.443 25 Y N 1.460 121.887 120.300 0.213 0.000 2.377 25 Y HA 0.636 6.622 4.550 2.393 0.000 0.339 25 Y C -1.095 175.016 175.900 0.352 0.000 1.011 25 Y CA -1.115 57.069 58.100 0.142 0.000 1.093 25 Y CB 1.956 40.460 38.460 0.073 0.000 1.201 25 Y HN 0.668 nan 8.280 nan 0.000 0.455 26 F N 3.135 123.260 119.950 0.291 0.000 2.532 26 F HA 0.367 6.307 4.527 2.355 0.000 0.365 26 F C -0.377 175.533 175.800 0.184 0.000 1.112 26 F CA -0.730 57.437 58.000 0.278 0.000 1.082 26 F CB 0.898 40.106 39.000 0.346 0.000 1.319 26 F HN 0.441 nan 8.300 nan 0.000 0.457 27 T N 3.322 117.804 114.554 -0.120 0.000 3.155 27 T HA 0.879 6.667 4.350 2.397 0.000 0.384 27 T C -2.717 171.849 174.700 -0.224 0.000 1.351 27 T CA -0.899 61.159 62.100 -0.070 0.000 1.198 27 T CB 0.805 69.676 68.868 0.006 0.000 1.106 27 T HN 0.445 nan 8.240 nan 0.000 0.564 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.951 63.100 -0.249 0.000 0.800 28 P CB 0.000 31.708 31.700 0.013 0.000 0.726