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 2r36_1_A DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.337 176.300 0.062 0.000 0.893 0 R CA 0.000 56.123 56.100 0.039 0.000 0.921 0 R CB 0.000 30.322 30.300 0.037 0.000 0.687 1 G N 1.272 110.118 108.800 0.076 0.000 2.726 1 G HA2 0.249 4.204 3.960 -0.008 0.000 0.198 1 G HA3 0.249 4.204 3.960 -0.008 0.000 0.198 1 G C -0.048 174.916 174.900 0.106 0.000 1.195 1 G CA -0.050 45.115 45.100 0.108 0.000 0.951 1 G HN 0.441 nan 8.290 nan 0.000 0.532 2 I N 0.186 120.710 120.570 -0.076 0.000 2.585 2 I HA 0.096 4.261 4.170 -0.008 0.000 0.254 2 I C 2.213 178.214 176.117 -0.194 0.000 1.129 2 I CA 0.748 61.820 61.300 -0.380 0.000 1.455 2 I CB 0.197 37.720 38.000 -0.796 0.000 1.111 2 I HN 0.147 nan 8.210 nan 0.000 0.433 3 V N 1.372 121.216 119.914 -0.117 0.000 2.548 3 V HA -0.116 3.999 4.120 -0.008 0.000 0.249 3 V C 2.327 178.399 176.094 -0.036 0.000 1.055 3 V CA 1.437 63.694 62.300 -0.072 0.000 1.065 3 V CB -0.827 30.963 31.823 -0.054 0.000 0.681 3 V HN 0.411 nan 8.190 nan 0.000 0.462 4 E N 0.145 120.335 120.200 -0.016 0.000 2.152 4 E HA -0.231 4.114 4.350 -0.008 0.000 0.192 4 E C 2.067 178.674 176.600 0.012 0.000 0.983 4 E CA 1.043 57.445 56.400 0.003 0.000 0.818 4 E CB 0.059 29.769 29.700 0.016 0.000 0.758 4 E HN 0.668 nan 8.360 nan 0.000 0.467 5 Q N -0.742 119.070 119.800 0.020 0.000 2.373 5 Q HA 0.028 4.363 4.340 -0.008 0.000 0.210 5 Q C 1.632 177.647 176.000 0.025 0.000 0.913 5 Q CA 0.496 56.325 55.803 0.042 0.000 0.911 5 Q CB 0.461 29.259 28.738 0.099 0.000 1.040 5 Q HN 0.171 nan 8.270 nan 0.000 0.521 6 c N -1.586 117.010 118.600 -0.006 0.000 2.964 6 c HA 0.212 4.777 4.570 -0.008 0.000 0.358 6 c C 2.414 176.489 174.090 -0.025 0.000 1.289 6 c CA -0.450 55.869 56.329 -0.018 0.000 1.856 6 c CB -0.386 42.096 42.510 -0.047 0.000 2.488 6 c HN 0.713 nan 8.230 nan 0.000 0.604 7 C N 1.383 120.665 119.300 -0.029 0.000 2.611 7 C HA 0.004 4.459 4.460 -0.008 0.000 0.283 7 C C 3.081 178.062 174.990 -0.015 0.000 1.340 7 C CA 1.954 60.956 59.018 -0.026 0.000 1.716 7 C CB -1.131 26.590 27.740 -0.033 0.000 2.134 7 C HN 0.683 nan 8.230 nan 0.000 0.526 8 T N -0.628 113.919 114.554 -0.011 0.000 2.857 8 T HA 0.086 4.432 4.350 -0.008 0.000 0.266 8 T C 1.088 175.788 174.700 -0.001 0.000 1.048 8 T CA 1.417 63.514 62.100 -0.005 0.000 1.139 8 T CB -0.293 68.573 68.868 -0.002 0.000 0.874 8 T HN 0.476 nan 8.240 nan 0.000 0.455 9 S N 1.026 116.728 115.700 0.003 0.000 2.623 9 S HA 0.753 5.219 4.470 -0.008 0.000 0.287 9 S C -0.072 174.532 174.600 0.006 0.000 1.123 9 S CA -0.952 57.252 58.200 0.008 0.000 1.016 9 S CB 0.715 63.924 63.200 0.015 0.000 1.233 9 S HN 0.614 nan 8.310 nan 0.000 0.512 10 I N -0.322 120.254 120.570 0.011 0.000 2.545 10 I HA 0.782 4.947 4.170 -0.008 0.000 0.292 10 I C -0.771 175.356 176.117 0.017 0.000 1.040 10 I CA -0.918 60.387 61.300 0.008 0.000 1.068 10 I CB 1.356 39.360 38.000 0.006 0.000 1.251 10 I HN 0.699 nan 8.210 nan 0.000 0.424 11 c N 2.405 121.012 118.600 0.012 0.000 2.802 11 c HA 0.918 5.483 4.570 -0.008 0.000 0.307 11 c C 0.591 174.676 174.090 -0.008 0.000 1.222 11 c CA -0.234 56.107 56.329 0.021 0.000 1.580 11 c CB 1.004 43.539 42.510 0.042 0.000 2.119 11 c HN 1.045 nan 8.230 nan 0.000 0.479 12 S N 1.408 117.097 115.700 -0.018 0.000 2.677 12 S HA 0.529 4.995 4.470 -0.008 0.000 0.290 12 S C 0.656 175.136 174.600 -0.199 0.000 1.124 12 S CA -0.277 57.857 58.200 -0.109 0.000 1.017 12 S CB 0.439 63.580 63.200 -0.099 0.000 1.215 12 S HN 1.393 nan 8.310 nan 0.000 0.524 13 L N -0.207 120.737 121.223 -0.465 0.000 2.217 13 L HA 0.164 4.499 4.340 -0.008 0.000 0.211 13 L C 1.576 178.240 176.870 -0.343 0.000 1.107 13 L CA 1.487 56.057 54.840 -0.450 0.000 0.783 13 L CB -0.797 40.919 42.059 -0.573 0.000 0.919 13 L HN 0.746 nan 8.230 nan 0.000 0.442 14 Y N -1.433 118.881 120.300 0.023 0.000 2.510 14 Y HA 0.161 4.709 4.550 -0.003 0.000 0.273 14 Y C 2.344 178.256 175.900 0.020 0.000 1.119 14 Y CA 0.165 58.275 58.100 0.017 0.000 1.286 14 Y CB -0.701 37.764 38.460 0.008 0.000 1.061 14 Y HN 0.244 nan 8.280 nan 0.000 0.542 15 Q N 0.026 119.897 119.800 0.119 0.000 2.331 15 Q HA 0.014 4.349 4.340 -0.008 0.000 0.203 15 Q C 1.883 177.968 176.000 0.141 0.000 0.944 15 Q CA 0.699 56.567 55.803 0.108 0.000 0.892 15 Q CB 0.049 28.850 28.738 0.105 0.000 0.983 15 Q HN 0.519 nan 8.270 nan 0.000 0.482 16 L N 0.504 121.796 121.223 0.115 0.000 2.156 16 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 16 L C 1.856 178.826 176.870 0.165 0.000 1.095 16 L CA 0.971 55.911 54.840 0.167 0.000 0.770 16 L CB -0.103 41.994 42.059 0.064 0.000 0.914 16 L HN 0.223 nan 8.230 nan 0.000 0.439 17 E N 0.001 120.255 120.200 0.091 0.000 2.333 17 E HA -0.167 4.179 4.350 -0.008 0.000 0.198 17 E C 1.556 178.174 176.600 0.030 0.000 1.007 17 E CA 0.465 56.905 56.400 0.066 0.000 0.845 17 E CB -0.038 29.702 29.700 0.067 0.000 0.766 17 E HN 0.483 nan 8.360 nan 0.000 0.507 18 N N 0.094 118.777 118.700 -0.029 0.000 2.309 18 N HA -0.125 4.610 4.740 -0.008 0.000 0.182 18 N C 0.889 176.245 175.510 -0.256 0.000 1.018 18 N CA 0.989 53.928 53.050 -0.185 0.000 0.876 18 N CB -0.038 38.251 38.487 -0.331 0.000 0.972 18 N HN 0.329 nan 8.380 nan 0.000 0.434 19 Y N 0.193 120.500 120.300 0.011 0.000 2.466 19 Y HA 0.188 4.735 4.550 -0.004 0.000 0.272 19 Y C 1.024 176.927 175.900 0.006 0.000 1.169 19 Y CA -0.650 57.454 58.100 0.007 0.000 1.285 19 Y CB -0.093 38.369 38.460 0.004 0.000 1.078 19 Y HN -0.094 nan 8.280 nan 0.000 0.523 20 C N 1.741 121.108 119.300 0.111 0.000 2.604 20 C HA 0.146 4.601 4.460 -0.008 0.000 0.396 20 C C 0.859 175.874 174.990 0.043 0.000 1.282 20 C CA -1.144 57.916 59.018 0.070 0.000 2.292 20 C CB -0.138 27.633 27.740 0.051 0.000 2.633 20 C HN 0.383 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.722 118.700 0.036 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.065 53.050 0.024 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667