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 2om1_1_h DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.822 175.800 0.036 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N 2.218 121.588 119.914 -0.907 0.000 3.292 2 V HA 0.205 4.294 4.120 -0.052 0.000 0.372 2 V C 1.414 177.224 176.094 -0.474 0.000 1.249 2 V CA 0.174 62.146 62.300 -0.546 0.000 1.378 2 V CB -0.795 30.782 31.823 -0.410 0.000 1.245 2 V HN 0.805 nan 8.190 nan 0.000 0.467 3 N N 1.817 120.326 118.700 -0.319 0.000 2.049 3 N HA -0.274 4.434 4.740 -0.052 0.000 0.198 3 N C 1.795 177.327 175.510 0.037 0.000 1.030 3 N CA 2.558 55.627 53.050 0.032 0.000 0.870 3 N CB -0.138 38.483 38.487 0.223 0.000 1.045 3 N HN 0.711 nan 8.380 nan 0.000 0.434 4 Q N -0.863 118.963 119.800 0.044 0.000 2.079 4 Q HA -0.159 4.150 4.340 -0.052 0.000 0.200 4 Q C 1.911 177.964 176.000 0.087 0.000 0.974 4 Q CA 1.154 57.000 55.803 0.071 0.000 0.840 4 Q CB -0.192 28.590 28.738 0.073 0.000 0.898 4 Q HN 0.540 nan 8.270 nan 0.000 0.430 5 H N 0.789 119.846 119.070 -0.022 0.000 2.352 5 H HA -0.096 4.427 4.556 -0.055 0.000 0.299 5 H C 1.779 177.099 175.328 -0.014 0.000 1.097 5 H CA 1.617 57.653 56.048 -0.021 0.000 1.311 5 H CB -0.111 29.611 29.762 -0.067 0.000 1.377 5 H HN 0.112 nan 8.280 nan 0.000 0.504 6 L N -1.111 120.067 121.223 -0.076 0.000 2.072 6 L HA -0.147 4.162 4.340 -0.052 0.000 0.205 6 L C 2.970 179.881 176.870 0.067 0.000 1.079 6 L CA 0.953 55.763 54.840 -0.050 0.000 0.752 6 L CB -0.730 41.353 42.059 0.040 0.000 0.906 6 L HN 0.455 nan 8.230 nan 0.000 0.436 7 C N 0.893 120.232 119.300 0.065 0.000 2.413 7 C HA -0.142 4.286 4.460 -0.052 0.000 0.276 7 C C 2.935 177.955 174.990 0.050 0.000 1.236 7 C CA 1.124 60.188 59.018 0.077 0.000 1.735 7 C CB -1.275 26.501 27.740 0.059 0.000 2.031 7 C HN 0.652 nan 8.230 nan 0.000 0.474 8 G N -0.688 108.114 108.800 0.004 0.000 2.442 8 G HA2 -0.262 3.667 3.960 -0.052 0.000 0.219 8 G HA3 -0.262 3.667 3.960 -0.052 0.000 0.219 8 G C 1.933 176.693 174.900 -0.234 0.000 1.141 8 G CA 1.318 46.386 45.100 -0.053 0.000 0.763 8 G HN 0.629 nan 8.290 nan 0.000 0.554 9 S N -0.343 115.212 115.700 -0.242 0.000 2.368 9 S HA -0.146 4.292 4.470 -0.052 0.000 0.225 9 S C 2.169 176.581 174.600 -0.313 0.000 1.030 9 S CA 1.392 59.405 58.200 -0.313 0.000 0.999 9 S CB -0.487 62.504 63.200 -0.348 0.000 0.844 9 S HN 0.587 nan 8.310 nan 0.000 0.459 10 H N 0.794 119.771 119.070 -0.155 0.000 2.389 10 H HA 0.041 4.566 4.556 -0.052 0.000 0.299 10 H C 2.235 177.474 175.328 -0.148 0.000 1.081 10 H CA 1.475 57.450 56.048 -0.122 0.000 1.345 10 H CB -0.375 29.340 29.762 -0.078 0.000 1.393 10 H HN 0.366 nan 8.280 nan 0.000 0.520 11 L N 0.791 121.982 121.223 -0.054 0.000 2.012 11 L HA -0.169 4.139 4.340 -0.052 0.000 0.210 11 L C 2.883 179.580 176.870 -0.290 0.000 1.073 11 L CA 1.335 56.095 54.840 -0.133 0.000 0.748 11 L CB -0.406 41.607 42.059 -0.077 0.000 0.891 11 L HN 0.183 nan 8.230 nan 0.000 0.431 12 V N -2.547 117.124 119.914 -0.405 0.000 2.427 12 V HA -0.209 3.880 4.120 -0.052 0.000 0.248 12 V C 2.322 178.214 176.094 -0.337 0.000 1.051 12 V CA 1.878 63.890 62.300 -0.480 0.000 1.048 12 V CB -0.525 31.055 31.823 -0.405 0.000 0.666 12 V HN 0.398 nan 8.190 nan 0.000 0.456 13 E N 1.685 121.754 120.200 -0.218 0.000 2.077 13 E HA -0.097 4.222 4.350 -0.052 0.000 0.193 13 E C 2.136 178.698 176.600 -0.063 0.000 0.989 13 E CA 2.049 58.384 56.400 -0.109 0.000 0.800 13 E CB -0.775 28.855 29.700 -0.116 0.000 0.746 13 E HN 0.700 nan 8.360 nan 0.000 0.452 14 A N 0.551 123.303 122.820 -0.113 0.000 1.877 14 A HA -0.146 4.143 4.320 -0.052 0.000 0.216 14 A C 2.355 179.830 177.584 -0.182 0.000 1.186 14 A CA 1.560 53.534 52.037 -0.104 0.000 0.620 14 A CB -0.834 18.113 19.000 -0.089 0.000 0.822 14 A HN 0.348 nan 8.150 nan 0.000 0.443 15 L N -2.093 118.913 121.223 -0.361 0.000 2.046 15 L HA -0.218 4.091 4.340 -0.052 0.000 0.208 15 L C 2.613 179.217 176.870 -0.443 0.000 1.077 15 L CA 1.906 56.404 54.840 -0.570 0.000 0.747 15 L CB -0.706 40.624 42.059 -1.214 0.000 0.896 15 L HN 0.617 nan 8.230 nan 0.000 0.432 16 Y N 0.683 120.708 120.300 -0.458 0.000 2.165 16 Y HA -0.254 4.265 4.550 -0.052 0.000 0.286 16 Y C 2.304 178.203 175.900 -0.001 0.000 1.155 16 Y CA 1.571 59.664 58.100 -0.012 0.000 1.164 16 Y CB -0.162 38.337 38.460 0.065 0.000 0.978 16 Y HN -0.001 nan 8.280 nan 0.000 0.513 17 L N -1.372 119.815 121.223 -0.061 0.000 2.072 17 L HA -0.178 4.131 4.340 -0.052 0.000 0.205 17 L C 2.345 179.139 176.870 -0.127 0.000 1.079 17 L CA 1.015 55.786 54.840 -0.114 0.000 0.752 17 L CB -0.661 41.393 42.059 -0.009 0.000 0.906 17 L HN 0.103 nan 8.230 nan 0.000 0.436 18 V N -1.075 118.775 119.914 -0.107 0.000 2.379 18 V HA -0.269 3.819 4.120 -0.052 0.000 0.245 18 V C 2.442 178.490 176.094 -0.076 0.000 1.044 18 V CA 1.655 63.904 62.300 -0.085 0.000 1.036 18 V CB -0.273 31.499 31.823 -0.085 0.000 0.664 18 V HN 0.550 nan 8.190 nan 0.000 0.453 19 C N -0.421 118.835 119.300 -0.074 0.000 2.467 19 C HA 0.347 4.776 4.460 -0.052 0.000 0.279 19 C C 2.083 177.052 174.990 -0.035 0.000 1.347 19 C CA 0.138 59.148 59.018 -0.013 0.000 1.748 19 C CB -1.306 26.491 27.740 0.096 0.000 1.977 19 C HN 0.812 nan 8.230 nan 0.000 0.501 20 G N 1.131 109.860 108.800 -0.118 0.000 2.622 20 G HA2 -0.360 3.569 3.960 -0.052 0.000 0.307 20 G HA3 -0.360 3.569 3.960 -0.052 0.000 0.307 20 G C 0.680 175.522 174.900 -0.095 0.000 1.226 20 G CA 0.779 45.786 45.100 -0.155 0.000 0.997 20 G HN 0.507 nan 8.290 nan 0.000 0.551 21 E N 0.708 120.874 120.200 -0.057 0.000 2.265 21 E HA -0.090 4.229 4.350 -0.052 0.000 0.196 21 E C 2.691 179.291 176.600 -0.001 0.000 0.996 21 E CA 0.950 57.334 56.400 -0.026 0.000 0.832 21 E CB -0.082 29.608 29.700 -0.017 0.000 0.756 21 E HN 0.504 nan 8.360 nan 0.000 0.491 22 R N 0.415 120.922 120.500 0.011 0.000 2.115 22 R HA -0.024 4.284 4.340 -0.052 0.000 0.230 22 R C 1.270 177.604 176.300 0.056 0.000 1.111 22 R CA 0.558 56.681 56.100 0.038 0.000 0.976 22 R CB -0.317 30.014 30.300 0.050 0.000 0.870 22 R HN 0.180 nan 8.270 nan 0.000 0.445 23 G N 0.509 109.350 108.800 0.068 0.000 2.752 23 G HA2 -0.271 3.658 3.960 -0.052 0.000 0.234 23 G HA3 -0.271 3.658 3.960 -0.052 0.000 0.234 23 G C -0.256 174.759 174.900 0.191 0.000 1.367 23 G CA 0.048 45.192 45.100 0.074 0.000 0.879 23 G HN 0.390 nan 8.290 nan 0.000 0.563 24 F N -2.898 117.085 119.950 0.055 0.000 2.741 24 F HA 0.759 5.255 4.527 -0.051 0.000 0.313 24 F C -0.668 175.195 175.800 0.106 0.000 1.153 24 F CA -1.795 56.205 58.000 -0.001 0.000 0.931 24 F CB 0.928 39.873 39.000 -0.091 0.000 1.335 24 F HN 1.114 nan 8.300 nan 0.000 0.460 25 F N 0.977 121.122 119.950 0.324 0.000 2.467 25 F HA 0.668 5.164 4.527 -0.052 0.000 0.336 25 F C -1.684 174.365 175.800 0.416 0.000 1.123 25 F CA -1.531 56.603 58.000 0.224 0.000 0.964 25 F CB 1.161 40.226 39.000 0.110 0.000 1.136 25 F HN 0.659 nan 8.300 nan 0.000 0.447 26 Y N 3.798 124.316 120.300 0.364 0.000 2.402 26 Y HA 0.531 5.050 4.550 -0.053 0.000 0.332 26 Y C -0.402 175.638 175.900 0.233 0.000 0.960 26 Y CA -1.080 57.183 58.100 0.271 0.000 1.228 26 Y CB 1.346 39.989 38.460 0.306 0.000 1.120 26 Y HN 0.820 nan 8.280 nan 0.000 0.491 27 T N 5.153 119.575 114.554 -0.220 0.000 3.226 27 T HA 0.292 4.611 4.350 -0.052 0.000 0.378 27 T C -1.922 172.603 174.700 -0.292 0.000 1.380 27 T CA -1.414 60.595 62.100 -0.152 0.000 1.396 27 T CB 0.864 69.780 68.868 0.080 0.000 1.044 27 T HN 0.529 nan 8.240 nan 0.000 0.586 28 P HA 0.117 nan 4.420 nan 0.000 0.223 28 P C 0.233 177.458 177.300 -0.124 0.000 1.151 28 P CA 0.657 63.556 63.100 -0.335 0.000 0.787 28 P CB 0.510 32.024 31.700 -0.309 0.000 0.788 29 K N 0.000 120.346 120.400 -0.090 0.000 0.000 29 K HA 0.000 4.289 4.320 -0.052 0.000 0.000 29 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 29 K CB 0.000 32.487 32.500 -0.022 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000