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 1a3b_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEY L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.910 174.900 0.016 0.000 0.946 9 G CA 0.000 45.123 45.100 0.038 0.000 0.502 10 D N 1.024 121.435 120.400 0.018 0.000 2.084 10 D HA 0.011 4.651 4.640 -0.000 0.000 0.194 10 D C 0.586 176.747 176.300 -0.233 0.000 0.990 10 D CA 0.791 54.722 54.000 -0.115 0.000 0.826 10 D CB -0.325 40.415 40.800 -0.101 0.000 0.971 10 D HN 0.299 nan 8.370 nan 0.000 0.453 11 F N 0.716 120.668 119.950 0.003 0.000 2.404 11 F HA 0.262 4.789 4.527 -0.001 0.000 0.339 11 F C 0.895 176.699 175.800 0.007 0.000 1.105 11 F CA -1.167 56.836 58.000 0.004 0.000 1.087 11 F CB 1.243 40.246 39.000 0.004 0.000 1.143 11 F HN -0.166 nan 8.300 nan 0.000 0.491 12 E N 2.505 122.812 120.200 0.179 0.000 2.373 12 E HA 0.034 4.384 4.350 -0.000 0.000 0.267 12 E C -0.394 176.284 176.600 0.131 0.000 1.032 12 E CA -0.751 55.718 56.400 0.115 0.000 0.889 12 E CB 0.642 30.388 29.700 0.076 0.000 0.984 12 E HN 0.395 nan 8.360 nan 0.000 0.425 13 E N 3.003 123.258 120.200 0.093 0.000 2.414 13 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 13 E C 0.021 176.671 176.600 0.083 0.000 1.000 13 E CA -0.041 56.407 56.400 0.079 0.000 0.914 13 E CB 0.369 30.105 29.700 0.060 0.000 0.948 13 E HN 0.370 nan 8.360 nan 0.000 0.444 14 I N 5.454 126.075 120.570 0.084 0.000 2.529 14 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 14 I C -1.679 174.523 176.117 0.141 0.000 1.082 14 I CA -2.668 58.701 61.300 0.115 0.000 1.406 14 I CB -0.455 37.613 38.000 0.113 0.000 1.405 14 I HN 0.181 nan 8.210 nan 0.000 0.548 15 P HA 0.134 nan 4.420 nan 0.000 0.268 15 P C -0.046 177.293 177.300 0.065 0.000 1.204 15 P CA -0.098 63.075 63.100 0.121 0.000 0.768 15 P CB 0.269 32.059 31.700 0.150 0.000 0.842 16 E N 2.194 122.378 120.200 -0.026 0.000 2.346 16 E HA 0.039 4.389 4.350 -0.000 0.000 0.317 16 E C 0.550 177.021 176.600 -0.216 0.000 1.404 16 E CA 0.050 56.405 56.400 -0.076 0.000 1.534 16 E CB -0.818 nan 29.700 nan 0.000 1.309 16 E HN 0.517 nan 8.360 nan 0.000 0.499 17 E N -1.271 118.620 120.200 -0.514 0.000 2.434 17 E HA 0.163 4.513 4.350 -0.000 0.000 0.207 17 E C 0.551 176.807 176.600 -0.574 0.000 0.929 17 E CA 0.477 56.494 56.400 -0.638 0.000 1.001 17 E CB 0.329 29.477 29.700 -0.921 0.000 1.016 17 E HN 0.773 nan 8.360 nan 0.000 0.502 18 Y N -0.585 119.714 120.300 -0.003 0.000 2.763 18 Y HA 0.474 5.024 4.550 0.000 0.000 0.230 18 Y C 1.408 177.304 175.900 -0.007 0.000 1.030 18 Y CA -0.174 57.923 58.100 -0.005 0.000 1.462 18 Y CB -0.834 37.622 38.460 -0.006 0.000 1.299 18 Y HN -0.031 nan 8.280 nan 0.000 0.491 19 L N 0.000 121.351 121.223 0.214 0.000 0.000 19 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 19 L CA 0.000 54.901 54.840 0.101 0.000 0.000 19 L CB 0.000 42.116 42.059 0.095 0.000 0.000 19 L HN 0.000 nan 8.230 nan 0.000 0.000