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 1ka7_1_B DATA FIRST_RESID 275 DATA SEQUENCE RKSLTIYAQV QK 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 275 R HA 0.000 4.345 4.340 0.008 0.000 0.208 275 R C 0.000 176.305 176.300 0.008 0.000 0.893 275 R CA 0.000 56.104 56.100 0.007 0.000 0.921 275 R CB 0.000 30.303 30.300 0.005 0.000 0.687 276 K N -0.425 119.980 120.400 0.008 0.000 3.088 276 K HA -0.240 4.085 4.320 0.008 0.000 0.273 276 K C -1.824 174.782 176.600 0.011 0.000 1.111 276 K CA 2.044 58.336 56.287 0.008 0.000 0.803 276 K CB -1.187 31.317 32.500 0.006 0.000 1.226 276 K HN 0.621 8.875 8.250 0.008 0.000 0.485 277 S N -2.468 113.241 115.700 0.014 0.000 2.461 277 S HA 0.103 4.587 4.470 0.023 0.000 0.245 277 S C -1.105 173.511 174.600 0.025 0.000 1.039 277 S CA -0.545 57.668 58.200 0.021 0.000 1.077 277 S CB 1.453 64.665 63.200 0.019 0.000 1.171 277 S HN -0.602 7.677 8.310 0.013 0.039 0.433 278 L N 2.606 123.847 121.223 0.029 0.000 3.048 278 L HA 0.453 4.807 4.340 0.024 0.000 0.234 278 L C -0.802 176.092 176.870 0.040 0.000 1.318 278 L CA 0.190 55.046 54.840 0.028 0.000 1.109 278 L CB -0.804 41.267 42.059 0.020 0.000 1.480 278 L HN 0.304 8.552 8.230 0.030 0.000 0.495 279 T N 0.499 115.087 114.554 0.058 0.000 3.041 279 T HA 0.220 4.607 4.350 0.062 0.000 0.321 279 T C -0.307 174.459 174.700 0.108 0.000 1.184 279 T CA -0.552 61.603 62.100 0.092 0.000 1.050 279 T CB 2.747 71.713 68.868 0.164 0.000 1.159 279 T HN -0.544 7.658 8.240 0.053 0.069 0.469 280 I N 2.389 123.020 120.570 0.102 0.000 3.445 280 I HA 0.020 4.245 4.170 0.091 0.000 0.288 280 I C 0.023 176.253 176.117 0.187 0.000 1.198 280 I CA -0.220 61.141 61.300 0.102 0.000 1.417 280 I CB 0.163 38.194 38.000 0.051 0.000 1.205 280 I HN 0.345 8.596 8.210 0.067 0.000 0.448 281 Y N -1.330 118.970 120.300 -0.000 0.000 4.079 281 Y HA -0.265 4.285 4.550 -0.000 0.000 0.223 281 Y C -0.740 175.160 175.900 -0.000 0.000 1.155 281 Y CA -0.221 57.879 58.100 -0.000 0.000 1.805 281 Y CB -1.276 37.184 38.460 -0.000 0.000 1.571 281 Y HN -0.302 8.018 8.280 0.066 0.000 0.654 282 A N -0.865 122.003 122.820 0.080 0.000 2.256 282 A HA -0.125 4.238 4.320 0.072 0.000 0.276 282 A C -0.050 177.550 177.584 0.027 0.000 1.259 282 A CA 0.568 52.637 52.037 0.053 0.000 0.813 282 A CB 0.938 19.956 19.000 0.030 0.000 1.200 282 A HN -0.328 7.818 8.150 0.050 0.034 0.506 283 Q N -2.489 117.322 119.800 0.019 0.000 2.495 283 Q HA 0.260 4.601 4.340 0.002 0.000 0.283 283 Q C -1.164 174.836 176.000 0.000 0.000 1.097 283 Q CA -0.899 54.910 55.803 0.009 0.000 0.836 283 Q CB 2.579 31.327 28.738 0.017 0.000 1.426 283 Q HN 0.053 8.336 8.270 0.021 0.000 0.459 284 V N 1.832 121.744 119.914 -0.003 0.000 2.446 284 V HA -0.163 3.952 4.120 -0.008 0.000 0.276 284 V C -0.256 175.837 176.094 -0.001 0.000 1.030 284 V CA 1.429 63.727 62.300 -0.005 0.000 1.033 284 V CB 0.125 31.944 31.823 -0.006 0.000 0.993 284 V HN 0.356 8.545 8.190 -0.002 0.000 0.477 285 Q N 6.939 126.739 119.800 -0.001 0.000 2.247 285 Q HA 0.009 4.350 4.340 0.002 0.000 0.205 285 Q C -0.543 175.457 176.000 -0.000 0.000 0.896 285 Q CA 0.438 56.242 55.803 0.001 0.000 0.950 285 Q CB 0.495 29.234 28.738 0.002 0.000 1.054 285 Q HN 0.504 8.773 8.270 -0.003 0.000 0.482 286 K N 0.000 120.399 120.400 -0.002 0.000 2.780 286 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 286 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 286 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 286 K HN 0.000 8.149 8.250 -0.002 0.100 0.543