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 1ai0_1_K DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.002 3.960 0.071 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N -0.179 120.280 120.570 -0.185 0.000 2.852 2 I HA -0.064 4.009 4.170 -0.162 0.000 0.264 2 I C 0.659 176.718 176.117 -0.097 0.000 1.179 2 I CA 0.853 62.025 61.300 -0.214 0.000 1.480 2 I CB 0.437 38.216 38.000 -0.369 0.000 1.111 2 I HN -0.201 7.879 8.210 -0.217 0.000 0.441 3 V N 0.086 119.953 119.914 -0.078 0.000 2.515 3 V HA -0.206 3.886 4.120 -0.046 0.000 0.250 3 V C 1.196 177.277 176.094 -0.022 0.000 1.058 3 V CA 2.241 64.514 62.300 -0.045 0.000 1.064 3 V CB -0.703 31.097 31.823 -0.039 0.000 0.675 3 V HN -0.271 7.866 8.190 -0.089 0.000 0.461 4 E N -1.256 118.937 120.200 -0.012 0.000 2.462 4 E HA 0.162 4.513 4.350 0.002 0.000 0.255 4 E C -0.991 175.620 176.600 0.017 0.000 1.311 4 E CA -0.137 56.265 56.400 0.004 0.000 1.629 4 E CB -0.927 28.778 29.700 0.010 0.000 1.510 4 E HN -0.127 8.205 8.360 -0.017 0.018 0.438 5 Q N -2.234 117.575 119.800 0.016 0.000 1.835 5 Q HA 0.029 4.389 4.340 0.034 0.000 0.166 5 Q C -0.763 175.254 176.000 0.027 0.000 0.676 5 Q CA 1.667 57.490 55.803 0.034 0.000 0.752 5 Q CB 0.998 29.776 28.738 0.066 0.000 1.193 5 Q HN -0.523 7.680 8.270 0.003 0.068 0.372 6 c N -0.559 118.048 118.600 0.011 0.000 2.558 6 c HA 0.412 5.235 4.570 0.018 -0.243 0.288 6 c C 1.604 175.692 174.090 -0.002 0.000 1.338 6 c CA 1.608 57.941 56.329 0.006 0.000 1.760 6 c CB 0.194 42.698 42.510 -0.009 0.000 2.159 6 c HN -0.012 8.216 8.230 -0.002 0.000 0.518 7 C N -0.579 118.715 119.300 -0.009 0.000 2.432 7 C HA -0.239 4.215 4.460 -0.010 0.000 0.282 7 C C 1.072 176.061 174.990 -0.002 0.000 1.388 7 C CA 3.499 62.512 59.018 -0.009 0.000 1.777 7 C CB -0.930 26.802 27.740 -0.013 0.000 1.882 7 C HN 0.045 8.268 8.230 -0.013 0.000 0.520 8 T N -4.312 110.243 114.554 0.002 0.000 3.037 8 T HA -0.095 4.257 4.350 0.003 0.000 0.252 8 T C -0.913 173.792 174.700 0.008 0.000 1.073 8 T CA 0.951 63.054 62.100 0.005 0.000 1.091 8 T CB 0.504 69.376 68.868 0.008 0.000 0.935 8 T HN 0.006 8.213 8.240 0.004 0.035 0.488 9 S N -0.010 115.697 115.700 0.011 0.000 2.584 9 S HA 0.011 4.488 4.470 0.011 0.000 0.282 9 S C -0.964 173.646 174.600 0.016 0.000 1.138 9 S CA -0.736 57.473 58.200 0.014 0.000 0.987 9 S CB 1.734 64.945 63.200 0.018 0.000 1.137 9 S HN -0.819 7.381 8.310 0.010 0.116 0.457 10 I N 3.793 124.371 120.570 0.013 0.000 3.136 10 I HA -0.349 3.826 4.170 0.009 0.000 0.298 10 I C 0.224 176.356 176.117 0.024 0.000 1.232 10 I CA 1.522 62.830 61.300 0.013 0.000 1.379 10 I CB -0.545 37.460 38.000 0.009 0.000 1.411 10 I HN 0.159 8.375 8.210 0.010 0.000 0.532 11 c N 7.640 126.259 118.600 0.032 0.000 2.741 11 c HA -0.123 4.481 4.570 0.056 0.000 0.403 11 c C 0.717 174.835 174.090 0.047 0.000 1.282 11 c CA -0.329 56.032 56.329 0.053 0.000 2.053 11 c CB -1.038 41.519 42.510 0.079 0.000 2.731 11 c HN 0.116 8.362 8.230 0.026 0.000 0.680 12 S N 0.767 116.505 115.700 0.063 0.000 2.608 12 S HA 0.001 4.492 4.470 0.035 0.000 0.261 12 S C 1.734 176.343 174.600 0.015 0.000 1.314 12 S CA -0.740 57.494 58.200 0.056 0.000 0.992 12 S CB 1.019 64.293 63.200 0.122 0.000 0.935 12 S HN 0.026 8.556 8.310 0.077 -0.174 0.564 13 L N 0.639 121.811 121.223 -0.085 0.000 2.141 13 L HA -0.163 4.115 4.340 -0.103 0.000 0.209 13 L C 1.246 177.990 176.870 -0.210 0.000 1.094 13 L CA 2.332 57.056 54.840 -0.194 0.000 0.763 13 L CB -0.520 41.328 42.059 -0.350 0.000 0.908 13 L HN 0.572 8.747 8.230 -0.092 0.000 0.437 14 Y N -2.122 118.188 120.300 0.016 0.000 2.163 14 Y HA -0.273 4.278 4.550 0.002 0.000 0.288 14 Y C 2.844 178.744 175.900 -0.001 0.000 1.136 14 Y CA 3.734 61.837 58.100 0.004 0.000 1.147 14 Y CB -1.448 37.010 38.460 -0.003 0.000 0.987 14 Y HN -0.562 7.609 8.280 -0.160 0.013 0.509 15 Q N -1.631 118.268 119.800 0.164 0.000 2.084 15 Q HA -0.265 4.100 4.340 0.042 0.000 0.202 15 Q C 2.719 178.785 176.000 0.110 0.000 0.978 15 Q CA 3.269 59.129 55.803 0.094 0.000 0.844 15 Q CB -0.596 28.209 28.738 0.111 0.000 0.898 15 Q HN 0.158 8.541 8.270 0.188 0.000 0.426 16 L N -3.762 117.548 121.223 0.145 0.000 2.395 16 L HA -0.151 4.465 4.340 0.460 0.000 0.218 16 L C 1.928 178.891 176.870 0.155 0.000 1.130 16 L CA 1.728 56.702 54.840 0.223 0.000 0.826 16 L CB -0.125 42.002 42.059 0.115 0.000 0.941 16 L HN -0.399 7.885 8.230 0.100 0.006 0.451 17 E N -0.890 119.353 120.200 0.071 0.000 2.358 17 E HA -0.166 4.211 4.350 0.045 0.000 0.195 17 E C 0.933 177.548 176.600 0.025 0.000 1.010 17 E CA 2.265 58.691 56.400 0.044 0.000 0.856 17 E CB -0.084 29.634 29.700 0.030 0.000 0.795 17 E HN -0.403 7.809 8.360 0.061 0.184 0.504 18 N N -1.519 117.158 118.700 -0.039 0.000 2.370 18 N HA -0.111 4.583 4.740 -0.076 0.000 0.198 18 N C -0.014 175.345 175.510 -0.251 0.000 1.156 18 N CA 0.064 53.025 53.050 -0.148 0.000 0.839 18 N CB -0.753 37.599 38.487 -0.225 0.000 0.989 18 N HN -0.599 7.617 8.380 -0.033 0.144 0.468 19 Y N -2.300 118.009 120.300 0.016 0.000 2.430 19 Y HA 0.050 4.606 4.550 0.011 0.000 0.248 19 Y C -0.092 175.812 175.900 0.007 0.000 1.108 19 Y CA 0.578 58.684 58.100 0.010 0.000 1.264 19 Y CB 0.628 39.092 38.460 0.007 0.000 1.172 19 Y HN -0.846 7.390 8.280 0.101 0.106 0.520 20 C N 1.043 120.426 119.300 0.137 0.000 2.534 20 C HA 0.082 4.596 4.460 0.089 0.000 0.385 20 C C 0.085 175.109 174.990 0.056 0.000 1.264 20 C CA -0.301 58.768 59.018 0.084 0.000 2.342 20 C CB 0.031 27.805 27.740 0.057 0.000 2.564 20 C HN -0.455 7.840 8.230 0.108 0.000 0.603 21 N N 0.000 118.727 118.700 0.045 0.000 1.763 21 N HA 0.000 4.760 4.740 0.033 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 8.406 8.380 0.044 0.000 0.667