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 1bts_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVSELLISTA VQGILFALLG A 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 V N 1.851 121.764 119.914 -0.002 0.000 2.407 3 V HA -0.294 3.824 4.120 -0.004 0.000 0.245 3 V C 1.497 177.589 176.094 -0.003 0.000 1.041 3 V CA 1.787 64.085 62.300 -0.003 0.000 1.040 3 V CB 0.074 31.895 31.823 -0.003 0.000 0.671 3 V HN -0.414 7.775 8.190 -0.002 0.000 0.455 4 S N -0.716 114.983 115.700 -0.002 0.000 2.383 4 S HA -0.212 4.257 4.470 -0.002 0.000 0.227 4 S C 1.911 176.510 174.600 -0.001 0.000 1.026 4 S CA 2.850 61.050 58.200 -0.001 0.000 0.981 4 S CB -0.379 62.820 63.200 -0.001 0.000 0.818 4 S HN 0.057 8.366 8.310 -0.002 0.000 0.472 5 E N 0.123 120.323 120.200 -0.000 0.000 2.216 5 E HA -0.211 4.140 4.350 0.001 0.000 0.192 5 E C 2.025 178.625 176.600 0.000 0.000 0.988 5 E CA 2.315 58.716 56.400 0.001 0.000 0.834 5 E CB -0.141 29.560 29.700 0.001 0.000 0.772 5 E HN 0.292 8.651 8.360 -0.001 0.000 0.479 6 L N -0.477 120.745 121.223 -0.001 0.000 2.156 6 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 6 L C 1.787 178.655 176.870 -0.004 0.000 1.095 6 L CA 2.710 57.548 54.840 -0.003 0.000 0.770 6 L CB 0.127 42.183 42.059 -0.005 0.000 0.914 6 L HN -0.453 7.654 8.230 -0.002 0.122 0.439 7 L N -0.601 120.620 121.223 -0.004 0.000 2.109 7 L HA -0.311 4.024 4.340 -0.008 0.000 0.207 7 L C 1.839 178.708 176.870 -0.002 0.000 1.086 7 L CA 3.341 58.178 54.840 -0.005 0.000 0.760 7 L CB 0.230 42.286 42.059 -0.004 0.000 0.910 7 L HN -0.510 7.700 8.230 -0.003 0.017 0.437 8 I N -2.211 118.359 120.570 0.000 0.000 2.439 8 I HA -0.537 3.635 4.170 0.003 0.000 0.251 8 I C 1.661 177.781 176.117 0.005 0.000 1.139 8 I CA 3.984 65.285 61.300 0.003 0.000 1.438 8 I CB -0.456 37.546 38.000 0.003 0.000 1.085 8 I HN -0.638 7.572 8.210 -0.000 0.000 0.427 9 S N -0.313 115.389 115.700 0.004 0.000 2.406 9 S HA -0.256 4.221 4.470 0.011 0.000 0.228 9 S C 1.997 176.602 174.600 0.008 0.000 1.020 9 S CA 3.504 61.709 58.200 0.008 0.000 0.965 9 S CB -0.139 63.065 63.200 0.006 0.000 0.798 9 S HN -0.319 7.893 8.310 0.002 0.099 0.488 10 T N 2.976 117.531 114.554 0.001 0.000 2.985 10 T HA -0.152 4.195 4.350 -0.005 0.000 0.266 10 T C 1.435 176.135 174.700 0.000 0.000 1.076 10 T CA 3.094 65.190 62.100 -0.006 0.000 1.135 10 T CB -0.479 68.379 68.868 -0.018 0.000 0.890 10 T HN -0.500 7.636 8.240 -0.001 0.104 0.480 11 A N 1.754 124.577 122.820 0.004 0.000 1.872 11 A HA -0.166 4.158 4.320 0.006 0.000 0.214 11 A C 1.819 179.414 177.584 0.019 0.000 1.187 11 A CA 3.077 55.119 52.037 0.009 0.000 0.614 11 A CB -0.914 18.090 19.000 0.007 0.000 0.826 11 A HN -0.486 7.541 8.150 0.003 0.125 0.442 12 V N -0.972 118.955 119.914 0.021 0.000 2.307 12 V HA -0.495 3.641 4.120 0.026 0.000 0.245 12 V C 2.072 178.193 176.094 0.044 0.000 1.045 12 V CA 4.037 66.354 62.300 0.028 0.000 1.024 12 V CB -0.583 31.254 31.823 0.023 0.000 0.651 12 V HN -0.455 7.745 8.190 0.016 0.000 0.449 13 Q N -0.990 118.839 119.800 0.048 0.000 2.291 13 Q HA -0.273 4.123 4.340 0.093 0.000 0.205 13 Q C 2.761 178.832 176.000 0.118 0.000 0.970 13 Q CA 2.816 58.669 55.803 0.083 0.000 0.876 13 Q CB -0.216 28.564 28.738 0.070 0.000 0.935 13 Q HN -0.385 7.906 8.270 0.035 0.000 0.455 14 G N -0.547 108.295 108.800 0.070 0.000 2.396 14 G HA2 -0.190 3.813 3.960 0.070 0.000 0.214 14 G HA3 -0.190 3.788 3.960 0.029 0.000 0.214 14 G C 0.905 175.870 174.900 0.109 0.000 1.166 14 G CA 1.646 46.788 45.100 0.071 0.000 0.793 14 G HN -0.391 7.773 8.290 0.044 0.153 0.533 15 I N 2.045 122.660 120.570 0.075 0.000 2.394 15 I HA -0.458 3.749 4.170 0.062 0.000 0.251 15 I C 1.609 177.770 176.117 0.074 0.000 1.136 15 I CA 3.343 64.681 61.300 0.064 0.000 1.425 15 I CB -0.014 38.010 38.000 0.040 0.000 1.079 15 I HN -0.551 7.694 8.210 0.057 0.000 0.425 16 L N -0.969 120.305 121.223 0.084 0.000 2.156 16 L HA -0.334 4.025 4.340 0.031 0.000 0.208 16 L C 1.557 178.468 176.870 0.069 0.000 1.095 16 L CA 3.078 57.955 54.840 0.061 0.000 0.770 16 L CB -0.050 42.044 42.059 0.057 0.000 0.914 16 L HN -0.454 7.812 8.230 0.089 0.017 0.439 17 F N -0.107 119.843 119.950 -0.000 0.000 2.293 17 F HA -0.437 4.090 4.527 -0.000 0.000 0.300 17 F C 0.504 176.304 175.800 -0.000 0.000 1.086 17 F CA 3.525 61.525 58.000 -0.000 0.000 1.375 17 F CB 0.233 39.233 39.000 -0.000 0.000 1.045 17 F HN -0.520 7.832 8.300 0.279 0.115 0.516 18 A N -1.903 121.028 122.820 0.185 0.000 1.930 18 A HA -0.259 4.147 4.320 0.143 0.000 0.215 18 A C 1.333 178.935 177.584 0.030 0.000 1.176 18 A CA 2.293 54.396 52.037 0.110 0.000 0.632 18 A CB -0.273 18.780 19.000 0.088 0.000 0.819 18 A HN -0.534 7.608 8.150 0.187 0.121 0.445 19 L N -2.249 118.979 121.223 0.009 0.000 1.988 19 L HA -0.184 4.151 4.340 -0.008 0.000 0.207 19 L C 2.319 179.157 176.870 -0.054 0.000 1.071 19 L CA 2.700 57.530 54.840 -0.017 0.000 0.744 19 L CB -0.169 41.882 42.059 -0.013 0.000 0.893 19 L HN -0.644 7.602 8.230 0.026 0.000 0.433 20 L N -4.092 117.070 121.223 -0.101 0.000 2.610 20 L HA -0.082 4.196 4.340 -0.103 0.000 0.232 20 L C 1.040 177.787 176.870 -0.205 0.000 1.149 20 L CA 1.027 55.779 54.840 -0.147 0.000 0.872 20 L CB -0.174 41.776 42.059 -0.182 0.000 0.992 20 L HN -0.421 7.750 8.230 -0.099 0.000 0.447 21 G N -2.651 106.031 108.800 -0.198 0.000 3.434 21 G HA2 0.151 3.977 3.960 -0.223 0.000 0.258 21 G HA3 0.151 4.140 3.960 -0.160 -0.126 0.258 21 G C -0.663 174.212 174.900 -0.043 0.000 1.128 21 G CA -0.698 44.299 45.100 -0.170 0.000 0.792 21 G HN -0.582 7.440 8.290 -0.140 0.184 0.539 22 A N 0.000 122.796 122.820 -0.040 0.000 2.254 22 A HA 0.000 4.322 4.320 0.004 0.000 0.244 22 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 22 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 22 A HN 0.000 8.034 8.150 -0.060 0.080 0.486