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 1eey_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILSALVGIV 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 L N 2.355 123.578 121.223 -0.000 0.000 2.479 2 L HA 0.265 4.605 4.340 -0.000 0.000 0.270 2 L C 1.010 177.880 176.870 -0.000 0.000 1.236 2 L CA 0.208 55.048 54.840 -0.000 0.000 0.823 2 L CB 0.810 42.869 42.059 -0.000 0.000 1.098 2 L HN 0.781 9.011 8.230 -0.000 0.000 0.500 3 S N 0.315 116.015 115.700 -0.000 0.000 2.592 3 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 3 S C 0.884 175.484 174.600 -0.000 0.000 1.326 3 S CA -0.051 58.149 58.200 -0.000 0.000 1.024 3 S CB 1.461 64.661 63.200 -0.000 0.000 0.921 3 S HN 0.650 8.960 8.310 -0.000 0.000 0.527 4 A N 4.912 127.732 122.820 -0.000 0.000 1.828 4 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 4 A C 0.818 178.402 177.584 -0.000 0.000 1.203 4 A CA 0.883 52.920 52.037 -0.000 0.000 0.614 4 A CB -0.885 18.115 19.000 -0.000 0.000 0.844 4 A HN 0.772 8.922 8.150 -0.000 0.000 0.445 5 L N 0.058 121.281 121.223 -0.000 0.000 2.343 5 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 5 L C -1.213 175.657 176.870 -0.000 0.000 1.056 5 L CA -0.702 54.138 54.840 -0.000 0.000 0.804 5 L CB 1.834 43.893 42.059 -0.000 0.000 1.203 5 L HN 0.135 8.365 8.230 -0.000 0.000 0.440 6 V N 1.261 121.175 119.914 -0.000 0.000 2.443 6 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 6 V C 0.423 176.517 176.094 -0.000 0.000 1.002 6 V CA -0.677 61.623 62.300 -0.000 0.000 0.840 6 V CB 1.043 32.866 31.823 -0.000 0.000 1.042 6 V HN 0.875 9.065 8.190 -0.000 0.000 0.446 7 G N 4.108 112.908 108.800 -0.000 0.000 2.415 7 G HA2 0.616 4.576 3.960 -0.000 0.000 0.269 7 G HA3 0.616 4.576 3.960 -0.000 0.000 0.269 7 G C 0.067 174.967 174.900 -0.000 0.000 1.209 7 G CA -0.592 44.508 45.100 -0.000 0.000 0.835 7 G HN 0.902 9.192 8.290 -0.000 0.000 0.534 8 I N 0.397 120.967 120.570 -0.000 0.000 3.004 8 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 8 I C 0.834 176.951 176.117 -0.000 0.000 1.144 8 I CA -1.093 60.207 61.300 -0.000 0.000 1.353 8 I CB 0.665 38.665 38.000 -0.000 0.000 1.417 8 I HN 0.383 8.593 8.210 -0.000 0.000 0.602 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556