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 1xiu_1_E DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE GS 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.448 175.328 0.201 0.000 0.993 687 H CA 0.000 56.140 56.048 0.154 0.000 1.023 687 H CB 0.000 29.802 29.762 0.067 0.000 1.292 688 K N 2.376 122.895 120.400 0.199 0.000 2.025 688 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 688 K C 1.051 177.733 176.600 0.138 0.000 1.049 688 K CA 1.721 58.097 56.287 0.149 0.000 0.933 688 K CB 0.108 32.652 32.500 0.075 0.000 0.714 688 K HN 0.511 nan 8.250 nan 0.000 0.438 689 I N 1.794 122.427 120.570 0.104 0.000 2.179 689 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 689 I C 2.695 178.843 176.117 0.050 0.000 1.088 689 I CA 0.937 62.275 61.300 0.064 0.000 1.357 689 I CB -0.280 37.744 38.000 0.041 0.000 1.051 689 I HN 0.132 nan 8.210 nan 0.000 0.409 690 L N 0.041 121.284 121.223 0.033 0.000 2.017 690 L HA -0.277 4.062 4.340 -0.000 0.000 0.208 690 L C 2.674 179.522 176.870 -0.036 0.000 1.073 690 L CA 1.869 56.688 54.840 -0.035 0.000 0.745 690 L CB -0.494 41.496 42.059 -0.115 0.000 0.894 690 L HN 0.323 nan 8.230 nan 0.000 0.432 691 H N -0.826 118.274 119.070 0.051 0.000 2.319 691 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 691 H C 2.381 177.724 175.328 0.025 0.000 1.092 691 H CA 2.287 58.359 56.048 0.039 0.000 1.302 691 H CB -0.040 29.747 29.762 0.042 0.000 1.373 691 H HN 0.249 nan 8.280 nan 0.000 0.497 692 R N 0.712 121.302 120.500 0.152 0.000 2.081 692 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 692 R C 1.916 178.250 176.300 0.056 0.000 1.131 692 R CA 1.559 57.711 56.100 0.086 0.000 0.960 692 R CB -0.373 29.964 30.300 0.063 0.000 0.856 692 R HN 0.282 nan 8.270 nan 0.000 0.436 693 L N 0.658 121.906 121.223 0.042 0.000 2.141 693 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 693 L C 2.301 179.182 176.870 0.018 0.000 1.094 693 L CA 0.916 55.768 54.840 0.022 0.000 0.763 693 L CB -0.115 41.949 42.059 0.008 0.000 0.908 693 L HN 0.237 nan 8.230 nan 0.000 0.437 694 L N -0.925 120.311 121.223 0.021 0.000 2.217 694 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 694 L C 2.606 179.494 176.870 0.030 0.000 1.107 694 L CA 0.651 55.501 54.840 0.016 0.000 0.783 694 L CB -0.422 41.636 42.059 -0.001 0.000 0.919 694 L HN 0.345 nan 8.230 nan 0.000 0.442 695 Q N 0.031 119.858 119.800 0.045 0.000 2.119 695 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 695 Q C 1.830 177.845 176.000 0.025 0.000 0.972 695 Q CA 1.301 57.126 55.803 0.038 0.000 0.847 695 Q CB -0.241 28.521 28.738 0.041 0.000 0.903 695 Q HN 0.617 nan 8.270 nan 0.000 0.433 696 E N 0.846 121.059 120.200 0.022 0.000 2.016 696 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 696 E C 1.993 178.600 176.600 0.012 0.000 0.985 696 E CA 0.756 57.166 56.400 0.016 0.000 0.802 696 E CB -0.394 29.314 29.700 0.015 0.000 0.762 696 E HN 0.412 nan 8.360 nan 0.000 0.448 697 G N 1.846 110.652 108.800 0.010 0.000 2.955 697 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.210 697 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.210 697 G C 0.774 175.677 174.900 0.006 0.000 1.364 697 G CA 1.222 46.327 45.100 0.007 0.000 0.788 697 G HN 0.332 nan 8.290 nan 0.000 0.715 698 S N 0.000 115.704 115.700 0.006 0.000 2.498 698 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 698 S CA 0.000 58.203 58.200 0.006 0.000 1.107 698 S CB 0.000 63.204 63.200 0.007 0.000 0.593 698 S HN 0.000 nan 8.310 nan 0.000 0.517