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 2knh_1_B DATA FIRST_RESID 11 DATA SEQUENCE IGTDKELSDL LDFSAMFS 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 11 I HA 0.000 4.175 4.170 0.009 0.000 0.288 11 I C 0.000 176.125 176.117 0.013 0.000 1.063 11 I CA 0.000 61.307 61.300 0.012 0.000 1.566 11 I CB 0.000 38.007 38.000 0.012 0.000 1.214 12 G N -1.174 107.633 108.800 0.011 0.000 3.212 12 G HA2 0.344 4.311 3.960 0.012 0.000 0.188 12 G HA3 0.344 4.309 3.960 0.008 0.000 0.188 12 G C -2.022 172.885 174.900 0.011 0.000 1.254 12 G CA -0.477 44.630 45.100 0.010 0.000 0.957 12 G HN 0.014 8.309 8.290 0.008 0.000 0.596 13 T N -0.253 114.306 114.554 0.009 0.000 0.690 13 T HA -0.342 4.013 4.350 0.008 0.000 0.758 13 T C -1.365 173.342 174.700 0.012 0.000 0.990 13 T CA 0.457 62.562 62.100 0.009 0.000 3.999 13 T CB 0.411 69.284 68.868 0.007 0.000 2.259 13 T HN -0.196 8.049 8.240 0.008 0.000 0.391 14 D N -3.181 117.226 120.400 0.011 0.000 2.702 14 D HA -0.486 4.354 4.640 0.012 -0.193 0.233 14 D C 0.342 176.653 176.300 0.017 0.000 1.164 14 D CA 0.895 54.903 54.000 0.014 0.000 0.638 14 D CB -0.258 40.550 40.800 0.014 0.000 1.041 14 D HN 0.273 8.649 8.370 0.010 0.000 0.422 15 K N -0.296 120.114 120.400 0.016 0.000 2.103 15 K HA -0.373 3.961 4.320 0.023 0.000 0.207 15 K C 1.503 178.115 176.600 0.021 0.000 1.048 15 K CA 3.048 59.347 56.287 0.019 0.000 0.930 15 K CB -0.419 32.091 32.500 0.017 0.000 0.716 15 K HN 0.364 8.616 8.250 0.014 0.006 0.444 16 E N -1.643 118.567 120.200 0.017 0.000 2.204 16 E HA -0.208 4.152 4.350 0.016 0.000 0.195 16 E C 0.876 177.488 176.600 0.019 0.000 0.990 16 E CA 2.496 58.906 56.400 0.016 0.000 0.821 16 E CB -0.717 28.991 29.700 0.013 0.000 0.750 16 E HN 0.192 8.551 8.360 0.015 0.009 0.477 17 L N -0.843 120.393 121.223 0.021 0.000 2.249 17 L HA 0.060 4.414 4.340 0.024 0.000 0.207 17 L C 2.185 179.076 176.870 0.035 0.000 1.090 17 L CA 1.162 56.017 54.840 0.025 0.000 0.802 17 L CB 0.115 42.187 42.059 0.022 0.000 0.947 17 L HN -0.527 7.566 8.230 0.020 0.150 0.453 18 S N 0.726 116.447 115.700 0.035 0.000 2.406 18 S HA -0.169 4.469 4.470 0.054 -0.136 0.224 18 S C 1.090 175.723 174.600 0.055 0.000 1.030 18 S CA 3.828 62.056 58.200 0.047 0.000 0.958 18 S CB 0.067 63.292 63.200 0.041 0.000 0.811 18 S HN 0.225 8.467 8.310 0.030 0.086 0.489 19 D N -1.143 119.282 120.400 0.042 0.000 2.392 19 D HA -0.103 4.565 4.640 0.047 0.000 0.228 19 D C 0.547 176.868 176.300 0.035 0.000 1.003 19 D CA 1.930 55.954 54.000 0.039 0.000 0.917 19 D CB 0.234 41.051 40.800 0.028 0.000 0.890 19 D HN 0.082 8.357 8.370 0.035 0.116 0.532 20 L N -5.736 115.510 121.223 0.039 0.000 2.966 20 L HA 0.202 4.554 4.340 0.020 0.000 0.262 20 L C -0.071 176.830 176.870 0.052 0.000 1.068 20 L CA -0.058 54.800 54.840 0.031 0.000 1.004 20 L CB 1.691 43.763 42.059 0.021 0.000 1.629 20 L HN -0.965 7.180 8.230 0.045 0.113 0.542 21 L N -0.634 120.630 121.223 0.069 0.000 2.334 21 L HA 0.211 4.616 4.340 0.109 0.000 0.272 21 L C -1.101 175.852 176.870 0.138 0.000 1.020 21 L CA -0.726 54.172 54.840 0.096 0.000 0.812 21 L CB 2.322 44.421 42.059 0.067 0.000 1.264 21 L HN -0.222 7.933 8.230 0.058 0.110 0.439 22 D N -1.886 118.632 120.400 0.196 0.000 10.830 22 D HA -0.362 4.346 4.640 0.114 0.000 0.342 22 D C -1.265 175.216 176.300 0.302 0.000 3.116 22 D CA 2.105 56.206 54.000 0.169 0.000 2.688 22 D CB 0.676 41.512 40.800 0.059 0.000 1.183 22 D HN 0.140 8.636 8.370 0.211 0.000 0.934 23 F N -4.363 115.609 119.950 0.037 0.000 2.532 23 F HA 0.150 4.716 4.527 0.066 0.000 0.372 23 F C -0.702 175.149 175.800 0.085 0.000 0.806 23 F CA 0.760 58.791 58.000 0.050 0.000 0.992 23 F CB 0.806 39.814 39.000 0.014 0.000 0.990 23 F HN -0.299 7.811 8.300 -0.317 0.000 0.632 24 S N 2.097 117.311 115.700 -0.809 0.000 2.395 24 S HA -0.161 4.218 4.470 -0.152 0.000 0.225 24 S C 1.126 175.621 174.600 -0.176 0.000 1.027 24 S CA 2.247 60.183 58.200 -0.440 0.000 0.965 24 S CB -0.321 62.498 63.200 -0.635 0.000 0.812 24 S HN -0.150 7.162 8.310 -1.663 0.000 0.482 25 A N 0.207 122.909 122.820 -0.196 0.000 2.178 25 A HA -0.166 4.103 4.320 -0.086 0.000 0.218 25 A C 1.256 178.821 177.584 -0.032 0.000 1.157 25 A CA 2.377 54.359 52.037 -0.093 0.000 0.689 25 A CB -0.250 18.700 19.000 -0.083 0.000 0.787 25 A HN 0.311 8.280 8.150 -0.303 0.000 0.465 26 M N -4.161 115.446 119.600 0.012 0.000 2.615 26 M HA -0.047 4.436 4.480 0.005 0.000 0.262 26 M C 0.127 176.459 176.300 0.053 0.000 1.198 26 M CA 0.463 55.789 55.300 0.044 0.000 1.165 26 M CB 0.871 33.527 32.600 0.093 0.000 1.310 26 M HN -0.641 7.481 8.290 0.009 0.173 0.494 27 F N -0.638 119.303 119.950 -0.015 0.000 2.713 27 F HA 0.058 4.590 4.527 0.007 0.000 0.294 27 F C -0.611 175.180 175.800 -0.015 0.000 1.152 27 F CA 0.486 58.487 58.000 0.002 0.000 1.385 27 F CB 0.642 39.664 39.000 0.036 0.000 0.981 27 F HN -0.756 7.593 8.300 0.229 0.089 0.514 28 S N 0.000 115.729 115.700 0.049 0.000 0.000 28 S HA 0.000 4.492 4.470 0.036 0.000 0.000 28 S CA 0.000 58.211 58.200 0.019 0.000 0.000 28 S CB 0.000 63.206 63.200 0.010 0.000 0.000 28 S HN 0.000 8.223 8.310 0.016 0.097 0.000