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 1jpp_1_C DATA FIRST_RESID 1021 DATA SEQUENCE LDTPINYSLK Y 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 1021 L HA 0.000 nan 4.340 nan 0.000 0.249 1021 L C 0.000 176.870 176.870 -0.001 0.000 1.165 1021 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 1021 L CB 0.000 42.059 42.059 0.000 0.000 0.961 1022 D N 3.114 123.515 120.400 0.002 0.000 3.264 1022 D HA 0.000 4.641 4.640 0.000 0.000 0.213 1022 D C -0.312 175.988 176.300 0.001 0.000 1.112 1022 D CA 1.093 55.095 54.000 0.004 0.000 0.777 1022 D CB 0.300 41.104 40.800 0.007 0.000 1.156 1022 D HN 0.130 nan 8.370 nan 0.000 0.556 1023 T N 3.677 118.230 114.554 -0.003 0.000 2.807 1023 T HA 0.461 4.811 4.350 0.000 0.000 0.279 1023 T C -1.779 172.911 174.700 -0.016 0.000 0.993 1023 T CA -1.219 60.874 62.100 -0.010 0.000 0.970 1023 T CB 1.717 70.575 68.868 -0.016 0.000 0.950 1023 T HN 0.140 nan 8.240 nan 0.000 0.441 1024 P HA 0.548 nan 4.420 nan 0.000 0.273 1024 P C -0.931 176.317 177.300 -0.087 0.000 1.250 1024 P CA -0.640 62.441 63.100 -0.032 0.000 0.793 1024 P CB 0.661 32.349 31.700 -0.019 0.000 1.011 1025 I N 1.189 121.663 120.570 -0.161 0.000 2.534 1025 I HA 0.141 4.311 4.170 0.000 0.000 0.286 1025 I C -0.388 175.469 176.117 -0.432 0.000 1.094 1025 I CA -0.781 60.322 61.300 -0.329 0.000 1.055 1025 I CB 1.758 39.473 38.000 -0.474 0.000 1.225 1025 I HN 0.295 nan 8.210 nan 0.000 0.435 1026 N N 5.471 124.013 118.700 -0.263 0.000 2.406 1026 N HA 0.062 4.802 4.740 0.000 0.000 0.269 1026 N C 0.341 175.757 175.510 -0.157 0.000 1.210 1026 N CA 0.387 53.350 53.050 -0.144 0.000 0.966 1026 N CB 0.145 38.587 38.487 -0.075 0.000 1.293 1026 N HN 0.370 nan 8.380 nan 0.000 0.491 1027 Y N 0.863 121.198 120.300 0.058 0.000 2.616 1027 Y HA -0.140 4.410 4.550 0.000 0.000 0.296 1027 Y C 2.385 178.360 175.900 0.125 0.000 1.154 1027 Y CA 0.710 58.880 58.100 0.116 0.000 1.325 1027 Y CB 0.068 38.623 38.460 0.157 0.000 1.007 1027 Y HN 0.627 nan 8.280 nan 0.000 0.542 1028 S N -0.249 115.560 115.700 0.182 0.000 2.383 1028 S HA -0.142 4.328 4.470 0.000 0.000 0.227 1028 S C 1.631 176.284 174.600 0.088 0.000 1.026 1028 S CA 0.964 59.244 58.200 0.132 0.000 0.981 1028 S CB -0.644 62.605 63.200 0.081 0.000 0.818 1028 S HN 0.524 nan 8.310 nan 0.000 0.472 1029 L N 0.514 121.757 121.223 0.034 0.000 2.558 1029 L HA 0.207 4.547 4.340 0.000 0.000 0.225 1029 L C 2.906 179.739 176.870 -0.062 0.000 1.128 1029 L CA 0.869 55.702 54.840 -0.011 0.000 0.868 1029 L CB -0.451 41.587 42.059 -0.034 0.000 1.006 1029 L HN 0.539 nan 8.230 nan 0.000 0.454 1030 K N -0.523 119.820 120.400 -0.095 0.000 2.356 1030 K HA 0.116 4.436 4.320 0.000 0.000 0.195 1030 K C 0.181 176.437 176.600 -0.573 0.000 1.037 1030 K CA 0.627 56.715 56.287 -0.332 0.000 1.014 1030 K CB -0.024 32.234 32.500 -0.402 0.000 0.815 1030 K HN 0.249 nan 8.250 nan 0.000 0.507 1031 Y N 0.000 120.339 120.300 0.065 0.000 0.000 1031 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 1031 Y CA 0.000 58.130 58.100 0.050 0.000 0.000 1031 Y CB 0.000 38.494 38.460 0.057 0.000 0.000 1031 Y HN 0.000 nan 8.280 nan 0.000 0.000