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 1qiy_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH 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 0.000 175.844 175.800 0.073 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.005 39.000 0.009 0.000 1.145 2 V N 2.010 122.110 119.914 0.310 0.000 2.725 2 V HA -0.025 4.082 4.120 -0.022 0.000 0.247 2 V C 1.838 178.077 176.094 0.241 0.000 1.058 2 V CA 2.274 64.703 62.300 0.214 0.000 1.080 2 V CB -0.429 31.441 31.823 0.078 0.000 0.713 2 V HN 0.570 nan 8.190 nan 0.000 0.465 3 N N -0.015 118.795 118.700 0.183 0.000 2.331 3 N HA -0.168 4.559 4.740 -0.022 0.000 0.180 3 N C 1.660 177.260 175.510 0.149 0.000 1.019 3 N CA 1.742 54.878 53.050 0.142 0.000 0.881 3 N CB -0.443 38.100 38.487 0.094 0.000 0.972 3 N HN 0.622 nan 8.380 nan 0.000 0.435 4 Q N -1.313 118.590 119.800 0.170 0.000 2.230 4 Q HA -0.123 4.204 4.340 -0.022 0.000 0.202 4 Q C 1.275 177.395 176.000 0.201 0.000 0.963 4 Q CA 0.898 56.793 55.803 0.154 0.000 0.866 4 Q CB -0.296 28.522 28.738 0.134 0.000 0.931 4 Q HN 0.514 nan 8.270 nan 0.000 0.452 5 Y N 1.548 121.928 120.300 0.134 0.000 2.263 5 Y HA -0.120 4.419 4.550 -0.019 0.000 0.292 5 Y C 1.851 177.817 175.900 0.111 0.000 1.130 5 Y CA 1.067 59.248 58.100 0.135 0.000 1.179 5 Y CB -0.029 38.522 38.460 0.152 0.000 0.998 5 Y HN -0.029 nan 8.280 nan 0.000 0.532 6 L N -1.435 119.895 121.223 0.178 0.000 2.109 6 L HA -0.189 4.138 4.340 -0.022 0.000 0.207 6 L C 2.773 179.724 176.870 0.135 0.000 1.086 6 L CA 1.112 56.026 54.840 0.122 0.000 0.760 6 L CB -0.982 41.177 42.059 0.167 0.000 0.910 6 L HN 0.383 nan 8.230 nan 0.000 0.437 7 C N 0.757 120.120 119.300 0.105 0.000 2.425 7 C HA -0.065 4.382 4.460 -0.022 0.000 0.277 7 C C 2.888 177.918 174.990 0.067 0.000 1.280 7 C CA 0.893 59.963 59.018 0.087 0.000 1.744 7 C CB -1.225 26.550 27.740 0.058 0.000 1.989 7 C HN 0.624 nan 8.230 nan 0.000 0.491 8 G N -0.601 108.209 108.800 0.017 0.000 2.432 8 G HA2 -0.205 3.742 3.960 -0.022 0.000 0.219 8 G HA3 -0.205 3.742 3.960 -0.022 0.000 0.219 8 G C 1.939 176.741 174.900 -0.162 0.000 1.135 8 G CA 1.147 46.231 45.100 -0.026 0.000 0.767 8 G HN 0.579 nan 8.290 nan 0.000 0.550 9 S N -0.446 115.135 115.700 -0.198 0.000 2.370 9 S HA -0.143 4.314 4.470 -0.022 0.000 0.226 9 S C 2.115 176.564 174.600 -0.253 0.000 1.033 9 S CA 1.257 59.297 58.200 -0.267 0.000 1.011 9 S CB -0.387 62.647 63.200 -0.277 0.000 0.852 9 S HN 0.609 nan 8.310 nan 0.000 0.457 10 H N 0.136 119.135 119.070 -0.118 0.000 2.436 10 H HA 0.136 4.690 4.556 -0.003 0.000 0.294 10 H C 2.179 177.450 175.328 -0.094 0.000 1.048 10 H CA 0.925 56.921 56.048 -0.086 0.000 1.353 10 H CB -0.170 29.559 29.762 -0.055 0.000 1.414 10 H HN 0.341 nan 8.280 nan 0.000 0.536 11 L N 0.188 121.415 121.223 0.007 0.000 2.017 11 L HA -0.162 4.165 4.340 -0.022 0.000 0.208 11 L C 2.580 179.361 176.870 -0.149 0.000 1.073 11 L CA 0.768 55.581 54.840 -0.046 0.000 0.745 11 L CB -0.252 41.803 42.059 -0.007 0.000 0.894 11 L HN 0.063 nan 8.230 nan 0.000 0.432 12 V N -0.494 119.275 119.914 -0.241 0.000 2.407 12 V HA -0.245 3.861 4.120 -0.022 0.000 0.248 12 V C 2.505 178.512 176.094 -0.145 0.000 1.055 12 V CA 1.524 63.661 62.300 -0.271 0.000 1.049 12 V CB -0.358 31.252 31.823 -0.356 0.000 0.662 12 V HN 0.421 nan 8.190 nan 0.000 0.455 13 E N -0.034 120.100 120.200 -0.110 0.000 2.107 13 E HA -0.101 4.235 4.350 -0.022 0.000 0.191 13 E C 2.327 178.931 176.600 0.007 0.000 0.982 13 E CA 1.359 57.733 56.400 -0.043 0.000 0.809 13 E CB -0.364 29.291 29.700 -0.076 0.000 0.756 13 E HN 0.570 nan 8.360 nan 0.000 0.459 14 A N 0.969 123.767 122.820 -0.038 0.000 1.898 14 A HA -0.100 4.207 4.320 -0.022 0.000 0.216 14 A C 2.366 179.886 177.584 -0.107 0.000 1.181 14 A CA 0.858 52.870 52.037 -0.041 0.000 0.620 14 A CB -0.622 18.356 19.000 -0.038 0.000 0.819 14 A HN 0.182 nan 8.150 nan 0.000 0.442 15 L N -2.072 119.005 121.223 -0.245 0.000 2.083 15 L HA -0.199 4.128 4.340 -0.022 0.000 0.209 15 L C 2.577 179.218 176.870 -0.382 0.000 1.083 15 L CA 1.763 56.318 54.840 -0.476 0.000 0.752 15 L CB -0.611 40.817 42.059 -1.052 0.000 0.899 15 L HN 0.613 nan 8.230 nan 0.000 0.433 16 Y N 0.480 120.599 120.300 -0.302 0.000 2.181 16 Y HA -0.301 4.232 4.550 -0.027 0.000 0.288 16 Y C 2.360 178.260 175.900 0.000 0.000 1.146 16 Y CA 1.706 59.815 58.100 0.015 0.000 1.164 16 Y CB -0.079 38.431 38.460 0.082 0.000 0.982 16 Y HN 0.067 nan 8.280 nan 0.000 0.515 17 L N -0.584 120.657 121.223 0.030 0.000 2.027 17 L HA -0.115 4.212 4.340 -0.022 0.000 0.206 17 L C 2.133 178.950 176.870 -0.089 0.000 1.074 17 L CA 1.748 56.565 54.840 -0.037 0.000 0.745 17 L CB -0.912 41.164 42.059 0.029 0.000 0.898 17 L HN 0.146 nan 8.230 nan 0.000 0.433 18 V N -1.349 118.516 119.914 -0.082 0.000 2.379 18 V HA -0.257 3.850 4.120 -0.022 0.000 0.245 18 V C 2.457 178.511 176.094 -0.067 0.000 1.044 18 V CA 1.721 63.979 62.300 -0.069 0.000 1.036 18 V CB -0.866 30.919 31.823 -0.064 0.000 0.664 18 V HN 0.602 nan 8.190 nan 0.000 0.453 19 C N 0.230 119.488 119.300 -0.071 0.000 2.500 19 C HA 0.368 4.815 4.460 -0.022 0.000 0.273 19 C C 2.162 177.133 174.990 -0.032 0.000 1.428 19 C CA -0.170 58.840 59.018 -0.012 0.000 1.766 19 C CB -1.601 26.189 27.740 0.083 0.000 1.817 19 C HN 0.771 nan 8.230 nan 0.000 0.543 20 G N 2.270 110.996 108.800 -0.123 0.000 2.660 20 G HA2 -0.403 3.544 3.960 -0.022 0.000 0.338 20 G HA3 -0.403 3.544 3.960 -0.022 0.000 0.338 20 G C 0.857 175.695 174.900 -0.103 0.000 1.336 20 G CA 1.182 46.182 45.100 -0.167 0.000 0.990 20 G HN 0.606 nan 8.290 nan 0.000 0.537 21 E N -0.119 120.043 120.200 -0.064 0.000 2.187 21 E HA -0.219 4.118 4.350 -0.022 0.000 0.199 21 E C 2.511 179.110 176.600 -0.001 0.000 1.004 21 E CA 1.462 57.845 56.400 -0.029 0.000 0.813 21 E CB -0.152 29.538 29.700 -0.017 0.000 0.736 21 E HN 0.428 nan 8.360 nan 0.000 0.468 22 R N 0.651 121.161 120.500 0.017 0.000 2.105 22 R HA -0.015 4.312 4.340 -0.022 0.000 0.239 22 R C 1.060 177.406 176.300 0.077 0.000 1.135 22 R CA 1.303 57.433 56.100 0.049 0.000 0.967 22 R CB -0.595 29.744 30.300 0.065 0.000 0.861 22 R HN 0.339 nan 8.270 nan 0.000 0.442 23 G N -1.595 107.269 108.800 0.107 0.000 2.698 23 G HA2 -0.095 3.852 3.960 -0.022 0.000 0.225 23 G HA3 -0.095 3.852 3.960 -0.022 0.000 0.225 23 G C -0.504 174.578 174.900 0.304 0.000 1.345 23 G CA -0.298 44.876 45.100 0.123 0.000 0.871 23 G HN 0.455 nan 8.290 nan 0.000 0.540 24 F N -3.718 116.264 119.950 0.053 0.000 2.770 24 F HA 0.774 5.294 4.527 -0.012 0.000 0.313 24 F C -1.417 174.438 175.800 0.091 0.000 1.154 24 F CA -2.063 56.012 58.000 0.125 0.000 0.923 24 F CB 0.694 39.764 39.000 0.117 0.000 1.301 24 F HN 0.631 nan 8.300 nan 0.000 0.449 25 F N 1.910 122.012 119.950 0.253 0.000 2.458 25 F HA 0.530 5.043 4.527 -0.023 0.000 0.336 25 F C -1.059 174.950 175.800 0.347 0.000 1.114 25 F CA -0.890 57.204 58.000 0.157 0.000 0.987 25 F CB 1.764 40.818 39.000 0.089 0.000 1.130 25 F HN 0.583 nan 8.300 nan 0.000 0.458 26 Y N 3.201 123.674 120.300 0.288 0.000 2.345 26 Y HA 0.496 5.032 4.550 -0.022 0.000 0.331 26 Y C -0.490 175.526 175.900 0.193 0.000 0.959 26 Y CA -0.954 57.318 58.100 0.287 0.000 1.204 26 Y CB 1.159 39.800 38.460 0.301 0.000 1.135 26 Y HN 0.569 nan 8.280 nan 0.000 0.477 27 T N 5.892 120.178 114.554 -0.445 0.000 2.906 27 T HA 0.396 4.733 4.350 -0.022 0.000 0.302 27 T C -2.301 172.116 174.700 -0.472 0.000 1.002 27 T CA -1.959 59.934 62.100 -0.344 0.000 0.988 27 T CB 1.819 70.636 68.868 -0.086 0.000 0.972 27 T HN 0.422 nan 8.240 nan 0.000 0.447 28 P HA -0.038 nan 4.420 nan 0.000 0.213 28 P C 0.348 177.580 177.300 -0.113 0.000 1.170 28 P CA 1.225 64.182 63.100 -0.239 0.000 0.893 28 P CB 0.003 31.662 31.700 -0.068 0.000 0.784 29 K N 0.433 120.791 120.400 -0.070 0.000 2.758 29 K HA 0.428 4.735 4.320 -0.022 0.000 0.250 29 K C -0.625 175.950 176.600 -0.041 0.000 1.268 29 K CA -0.292 55.969 56.287 -0.043 0.000 1.228 29 K CB -0.437 32.050 32.500 -0.022 0.000 1.715 29 K HN 0.039 nan 8.250 nan 0.000 0.334 30 T N 0.000 114.523 114.554 -0.052 0.000 3.816 30 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 30 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 30 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658