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 2a3g_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 I N 0.181 120.696 120.570 -0.092 0.000 2.185 2 I HA -0.211 3.954 4.170 -0.007 0.000 0.246 2 I C 2.478 178.511 176.117 -0.140 0.000 1.088 2 I CA 2.033 63.178 61.300 -0.259 0.000 1.347 2 I CB -0.089 37.456 38.000 -0.758 0.000 1.041 2 I HN 0.259 nan 8.210 nan 0.000 0.415 3 V N 0.981 120.826 119.914 -0.114 0.000 2.343 3 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 3 V C 2.360 178.432 176.094 -0.036 0.000 1.051 3 V CA 2.172 64.429 62.300 -0.071 0.000 1.036 3 V CB -0.844 30.944 31.823 -0.058 0.000 0.654 3 V HN 0.433 nan 8.190 nan 0.000 0.451 4 E N 0.008 120.196 120.200 -0.021 0.000 2.150 4 E HA -0.194 4.151 4.350 -0.007 0.000 0.193 4 E C 2.262 178.866 176.600 0.005 0.000 0.985 4 E CA 1.108 57.506 56.400 -0.004 0.000 0.814 4 E CB -0.241 29.462 29.700 0.006 0.000 0.752 4 E HN 0.692 nan 8.360 nan 0.000 0.466 5 Q N -1.295 118.512 119.800 0.012 0.000 2.250 5 Q HA 0.056 4.391 4.340 -0.007 0.000 0.200 5 Q C 1.703 177.715 176.000 0.020 0.000 0.941 5 Q CA 1.070 56.890 55.803 0.028 0.000 0.872 5 Q CB 0.289 29.065 28.738 0.063 0.000 0.965 5 Q HN 0.304 nan 8.270 nan 0.000 0.480 6 c N -1.401 117.199 118.600 -0.001 0.000 2.791 6 c HA 0.158 4.723 4.570 -0.007 0.000 0.288 6 c C 2.497 176.579 174.090 -0.013 0.000 1.271 6 c CA -0.562 55.763 56.329 -0.006 0.000 1.726 6 c CB -0.364 42.133 42.510 -0.022 0.000 2.145 6 c HN 0.678 nan 8.230 nan 0.000 0.572 7 C N 0.612 119.901 119.300 -0.019 0.000 2.480 7 C HA 0.409 4.865 4.460 -0.007 0.000 0.304 7 C C 3.029 178.014 174.990 -0.010 0.000 1.399 7 C CA 1.148 60.156 59.018 -0.017 0.000 1.900 7 C CB -1.240 26.486 27.740 -0.025 0.000 2.194 7 C HN 0.520 nan 8.230 nan 0.000 0.550 8 A N 0.194 123.009 122.820 -0.008 0.000 1.851 8 A HA 0.007 4.322 4.320 -0.007 0.000 0.216 8 A C 1.891 179.476 177.584 0.001 0.000 1.195 8 A CA 2.282 54.317 52.037 -0.003 0.000 0.622 8 A CB -1.096 17.903 19.000 -0.001 0.000 0.831 8 A HN 0.641 nan 8.150 nan 0.000 0.444 9 S N -2.402 113.300 115.700 0.004 0.000 2.590 9 S HA 0.550 5.016 4.470 -0.007 0.000 0.282 9 S C 0.038 174.644 174.600 0.009 0.000 1.136 9 S CA 0.053 58.258 58.200 0.009 0.000 1.030 9 S CB 0.714 63.923 63.200 0.014 0.000 1.195 9 S HN 1.152 nan 8.310 nan 0.000 0.506 10 V N -0.462 119.460 119.914 0.014 0.000 2.919 10 V HA 0.925 5.041 4.120 -0.007 0.000 0.316 10 V C -0.158 175.951 176.094 0.025 0.000 1.077 10 V CA -0.803 61.506 62.300 0.015 0.000 0.977 10 V CB 0.233 32.064 31.823 0.014 0.000 1.039 10 V HN 1.271 nan 8.190 nan 0.000 0.441 11 c N 1.106 119.723 118.600 0.028 0.000 3.241 11 c HA 0.947 5.512 4.570 -0.007 0.000 0.312 11 c C 0.085 174.200 174.090 0.042 0.000 1.350 11 c CA 0.182 56.537 56.329 0.044 0.000 1.415 11 c CB 1.078 43.621 42.510 0.055 0.000 1.770 11 c HN 1.585 nan 8.230 nan 0.000 0.466 12 S N 1.128 116.865 115.700 0.062 0.000 2.713 12 S HA 0.566 5.032 4.470 -0.007 0.000 0.283 12 S C 0.810 175.418 174.600 0.013 0.000 1.161 12 S CA -0.858 57.371 58.200 0.048 0.000 0.999 12 S CB 0.799 64.072 63.200 0.121 0.000 1.039 12 S HN 0.872 nan 8.310 nan 0.000 0.548 13 L N -0.299 120.866 121.223 -0.098 0.000 2.127 13 L HA -0.125 4.211 4.340 -0.007 0.000 0.211 13 L C 2.082 178.871 176.870 -0.136 0.000 1.089 13 L CA 1.454 56.198 54.840 -0.159 0.000 0.757 13 L CB -0.770 41.117 42.059 -0.288 0.000 0.899 13 L HN 0.712 nan 8.230 nan 0.000 0.434 14 Y N 0.312 120.627 120.300 0.025 0.000 2.224 14 Y HA -0.245 4.303 4.550 -0.003 0.000 0.289 14 Y C 2.791 178.705 175.900 0.023 0.000 1.146 14 Y CA 1.099 59.210 58.100 0.018 0.000 1.182 14 Y CB -0.591 37.875 38.460 0.010 0.000 0.983 14 Y HN 0.210 nan 8.280 nan 0.000 0.524 15 Q N -0.264 119.647 119.800 0.184 0.000 2.124 15 Q HA -0.146 4.190 4.340 -0.007 0.000 0.202 15 Q C 2.178 178.279 176.000 0.168 0.000 0.977 15 Q CA 1.224 57.112 55.803 0.142 0.000 0.850 15 Q CB -0.290 28.532 28.738 0.140 0.000 0.901 15 Q HN 0.500 nan 8.270 nan 0.000 0.429 16 L N 0.647 121.969 121.223 0.165 0.000 2.191 16 L HA -0.169 4.167 4.340 -0.007 0.000 0.212 16 L C 1.962 178.949 176.870 0.195 0.000 1.103 16 L CA 0.902 55.878 54.840 0.227 0.000 0.769 16 L CB -0.373 41.751 42.059 0.109 0.000 0.908 16 L HN 0.264 nan 8.230 nan 0.000 0.438 17 E N 0.346 120.606 120.200 0.099 0.000 2.333 17 E HA -0.192 4.154 4.350 -0.007 0.000 0.198 17 E C 1.427 178.020 176.600 -0.013 0.000 1.007 17 E CA 0.780 57.214 56.400 0.057 0.000 0.845 17 E CB -0.238 29.504 29.700 0.071 0.000 0.766 17 E HN 0.654 nan 8.360 nan 0.000 0.507 18 N N -0.421 118.210 118.700 -0.115 0.000 2.512 18 N HA -0.109 4.627 4.740 -0.007 0.000 0.183 18 N C 0.544 175.740 175.510 -0.523 0.000 1.073 18 N CA 0.450 53.290 53.050 -0.349 0.000 0.911 18 N CB 0.135 38.314 38.487 -0.514 0.000 0.964 18 N HN 0.193 nan 8.380 nan 0.000 0.447 19 Y N -0.203 120.106 120.300 0.015 0.000 2.458 19 Y HA 0.275 4.822 4.550 -0.005 0.000 0.256 19 Y C 0.582 176.487 175.900 0.008 0.000 1.159 19 Y CA -0.917 57.188 58.100 0.010 0.000 1.261 19 Y CB -0.115 38.350 38.460 0.007 0.000 1.119 19 Y HN -0.007 nan 8.280 nan 0.000 0.524 20 C N 1.827 121.175 119.300 0.080 0.000 2.604 20 C HA 0.192 4.647 4.460 -0.007 0.000 0.396 20 C C 0.861 175.870 174.990 0.032 0.000 1.282 20 C CA -0.961 58.091 59.018 0.057 0.000 2.292 20 C CB -0.083 27.679 27.740 0.037 0.000 2.633 20 C HN 0.394 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.719 118.700 0.031 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.021 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667