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 3d8c_1_B DATA FIRST_RESID 794 DATA SEQUENCE QLTSYDCEVN API 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 794 Q HA 0.000 nan 4.340 nan 0.000 0.214 794 Q C 0.000 176.017 176.000 0.028 0.000 1.003 794 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 794 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 795 L N 0.412 121.651 121.223 0.027 0.000 2.418 795 L HA 0.134 4.474 4.340 0.000 0.000 0.218 795 L C 2.262 179.156 176.870 0.040 0.000 1.125 795 L CA 2.845 57.702 54.840 0.028 0.000 0.835 795 L CB 0.491 42.562 42.059 0.020 0.000 0.953 795 L HN 0.653 nan 8.230 nan 0.000 0.454 796 T N -3.095 111.488 114.554 0.047 0.000 3.129 796 T HA 0.091 4.441 4.350 0.000 0.000 0.251 796 T C 0.969 175.744 174.700 0.125 0.000 1.117 796 T CA 0.414 62.550 62.100 0.061 0.000 1.034 796 T CB -0.648 68.247 68.868 0.045 0.000 0.968 796 T HN 0.396 nan 8.240 nan 0.000 0.526 797 S N 1.961 117.731 115.700 0.117 0.000 2.573 797 S HA 0.413 4.884 4.470 0.000 0.000 0.277 797 S C -0.391 174.341 174.600 0.220 0.000 1.346 797 S CA -0.814 57.475 58.200 0.148 0.000 1.034 797 S CB 0.009 63.238 63.200 0.048 0.000 0.879 797 S HN 0.617 nan 8.310 nan 0.000 0.528 798 Y N -1.486 118.814 120.300 -0.000 0.000 2.644 798 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 798 Y C -0.444 175.456 175.900 -0.000 0.000 1.119 798 Y CA -1.488 56.612 58.100 -0.000 0.000 1.060 798 Y CB 0.445 38.905 38.460 -0.000 0.000 1.294 798 Y HN 0.610 nan 8.280 nan 0.000 0.472 799 D N -0.295 120.117 120.400 0.019 0.000 2.481 799 D HA 0.371 5.011 4.640 0.000 0.000 0.283 799 D C -0.458 175.832 176.300 -0.017 0.000 1.192 799 D CA 0.092 54.052 54.000 -0.068 0.000 1.100 799 D CB 1.809 42.607 40.800 -0.002 0.000 1.166 799 D HN 0.884 nan 8.370 nan 0.000 0.584 800 C N -0.130 119.175 119.300 0.009 0.000 3.254 800 C HA 0.507 4.968 4.460 0.000 0.000 0.264 800 C C -0.185 174.830 174.990 0.042 0.000 2.396 800 C CA -0.840 58.206 59.018 0.047 0.000 1.468 800 C CB -0.864 26.877 27.740 0.002 0.000 2.871 800 C HN 0.289 nan 8.230 nan 0.000 0.480 801 E N 1.477 121.705 120.200 0.046 0.000 2.366 801 E HA 0.559 4.909 4.350 0.000 0.000 0.266 801 E C 0.205 176.825 176.600 0.033 0.000 1.051 801 E CA -0.059 56.360 56.400 0.032 0.000 0.884 801 E CB 1.990 31.706 29.700 0.027 0.000 1.006 801 E HN 0.644 nan 8.360 nan 0.000 0.417 802 V N -0.687 119.241 119.914 0.023 0.000 3.165 802 V HA 0.349 4.469 4.120 0.000 0.000 0.309 802 V C -0.312 175.790 176.094 0.014 0.000 1.267 802 V CA -1.299 61.014 62.300 0.020 0.000 1.067 802 V CB 1.755 33.590 31.823 0.020 0.000 1.082 802 V HN 0.414 nan 8.190 nan 0.000 0.451 803 N N 1.815 120.522 118.700 0.012 0.000 3.115 803 N HA 0.660 5.400 4.740 0.000 0.000 0.305 803 N C -0.188 175.326 175.510 0.008 0.000 1.305 803 N CA 0.896 53.951 53.050 0.009 0.000 1.154 803 N CB -0.186 38.306 38.487 0.008 0.000 1.454 803 N HN 1.164 nan 8.380 nan 0.000 0.551 804 A N 0.130 122.955 122.820 0.008 0.000 2.594 804 A HA 0.553 4.873 4.320 0.000 0.000 0.296 804 A C -2.702 174.885 177.584 0.006 0.000 1.061 804 A CA -1.178 50.863 52.037 0.006 0.000 0.689 804 A CB 0.602 19.606 19.000 0.007 0.000 1.280 804 A HN 0.069 nan 8.150 nan 0.000 0.406 805 P HA 0.297 nan 4.420 nan 0.000 0.264 805 P C 0.426 177.728 177.300 0.003 0.000 1.183 805 P CA 0.001 63.103 63.100 0.003 0.000 0.763 805 P CB 0.201 31.902 31.700 0.002 0.000 0.807 806 I N 0.000 120.571 120.570 0.002 0.000 0.000 806 I HA 0.000 4.170 4.170 0.000 0.000 0.000 806 I CA 0.000 61.300 61.300 0.001 0.000 0.000 806 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 806 I HN 0.000 nan 8.210 nan 0.000 0.000