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 1axc_1_D DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH SKRRLIFS 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.315 176.300 0.026 0.000 0.893 143 R CA 0.000 56.109 56.100 0.015 0.000 0.921 143 R CB 0.000 30.305 30.300 0.009 0.000 0.687 144 Q N 4.787 124.602 119.800 0.026 0.000 2.263 144 Q HA 0.011 nan 4.340 nan 0.000 0.270 144 Q C 0.254 176.282 176.000 0.048 0.000 1.104 144 Q CA -0.152 55.674 55.803 0.038 0.000 0.909 144 Q CB 0.076 28.833 28.738 0.030 0.000 1.214 144 Q HN 0.235 8.516 8.270 0.019 0.000 0.400 145 T N 1.675 116.280 114.554 0.085 0.000 2.816 145 T HA 0.255 nan 4.350 nan 0.000 0.282 145 T C -0.039 174.740 174.700 0.132 0.000 0.993 145 T CA -1.340 60.819 62.100 0.097 0.000 0.994 145 T CB 1.152 70.135 68.868 0.192 0.000 1.025 145 T HN 0.141 8.442 8.240 0.103 0.000 0.529 146 S N 0.890 116.650 115.700 0.100 0.000 2.607 146 S HA 0.283 nan 4.470 nan 0.000 0.303 146 S C 1.360 176.094 174.600 0.223 0.000 1.086 146 S CA -1.052 57.219 58.200 0.118 0.000 0.995 146 S CB 2.942 66.167 63.200 0.042 0.000 1.084 146 S HN 0.152 8.807 8.310 0.007 -0.341 0.507 147 M N 1.350 121.084 119.600 0.223 0.000 2.267 147 M HA -0.179 nan 4.480 nan 0.000 0.263 147 M C 0.977 177.431 176.300 0.258 0.000 1.063 147 M CA 2.741 58.221 55.300 0.301 0.000 1.090 147 M CB -1.458 31.272 32.600 0.215 0.000 1.392 147 M HN 0.650 9.033 8.290 0.156 0.000 0.422 148 T N -6.649 107.977 114.554 0.120 0.000 3.072 148 T HA -0.136 nan 4.350 nan 0.000 0.266 148 T C 1.418 176.089 174.700 -0.048 0.000 1.127 148 T CA 2.044 64.175 62.100 0.052 0.000 1.107 148 T CB -1.251 67.625 68.868 0.013 0.000 0.910 148 T HN -0.047 8.219 8.240 0.093 0.030 0.513 149 D N 0.866 121.161 120.400 -0.174 0.000 2.234 149 D HA -0.037 nan 4.640 nan 0.000 0.205 149 D C 0.573 176.489 176.300 -0.640 0.000 0.962 149 D CA 2.374 56.087 54.000 -0.478 0.000 0.855 149 D CB 0.231 40.548 40.800 -0.806 0.000 0.951 149 D HN 0.052 8.185 8.370 -0.090 0.183 0.500 150 F N -3.481 116.335 119.950 -0.224 0.000 2.622 150 F HA 0.006 nan 4.527 nan 0.000 0.288 150 F C 0.169 175.647 175.800 -0.537 0.000 1.120 150 F CA 0.899 58.624 58.000 -0.458 0.000 1.423 150 F CB 1.537 40.087 39.000 -0.749 0.000 1.127 150 F HN -0.899 7.226 8.300 -0.057 0.141 0.588 151 Y N -3.388 117.036 120.300 0.206 0.000 2.485 151 Y HA 0.188 nan 4.550 nan 0.000 0.345 151 Y C -1.028 174.945 175.900 0.122 0.000 0.998 151 Y CA -1.754 56.437 58.100 0.151 0.000 1.059 151 Y CB 1.877 40.416 38.460 0.131 0.000 1.234 151 Y HN -0.793 7.535 8.280 0.081 0.000 0.461 152 H N 3.227 122.425 119.070 0.212 0.000 2.975 152 H HA -0.054 nan 4.556 nan 0.000 0.303 152 H C -0.590 174.795 175.328 0.095 0.000 1.023 152 H CA 0.495 56.610 56.048 0.112 0.000 1.473 152 H CB 0.192 30.006 29.762 0.086 0.000 1.498 152 H HN 0.125 8.677 8.280 0.453 0.000 0.549 153 S N 6.665 122.147 115.700 -0.364 0.000 2.617 153 S HA 0.068 nan 4.470 nan 0.000 0.283 153 S C -0.648 173.695 174.600 -0.429 0.000 1.189 153 S CA -0.462 57.572 58.200 -0.277 0.000 1.036 153 S CB 1.217 64.337 63.200 -0.133 0.000 1.014 153 S HN 0.109 8.220 8.310 -0.331 0.000 0.522 154 K N 2.307 122.591 120.400 -0.195 0.000 2.690 154 K HA 0.044 nan 4.320 nan 0.000 0.243 154 K C -0.893 175.671 176.600 -0.059 0.000 0.982 154 K CA -0.022 56.196 56.287 -0.114 0.000 0.955 154 K CB 1.129 33.616 32.500 -0.021 0.000 1.185 154 K HN 0.075 8.255 8.250 -0.117 0.000 0.467 155 R N 5.470 125.936 120.500 -0.057 0.000 2.570 155 R HA -0.094 nan 4.340 nan 0.000 0.277 155 R C 0.086 176.364 176.300 -0.036 0.000 1.039 155 R CA 0.928 57.001 56.100 -0.044 0.000 1.065 155 R CB 0.529 30.805 30.300 -0.039 0.000 0.964 155 R HN 0.275 8.505 8.270 -0.067 0.000 0.428 156 R N 4.294 124.764 120.500 -0.049 0.000 2.628 156 R HA 0.229 nan 4.340 nan 0.000 0.288 156 R C -1.062 175.173 176.300 -0.109 0.000 0.980 156 R CA -0.731 55.334 56.100 -0.059 0.000 0.891 156 R CB 1.823 32.092 30.300 -0.052 0.000 1.188 156 R HN 0.197 8.435 8.270 -0.054 0.000 0.450 157 L N 3.370 124.509 121.223 -0.141 0.000 2.257 157 L HA 0.152 nan 4.340 nan 0.000 0.290 157 L C -0.602 175.995 176.870 -0.455 0.000 1.044 157 L CA -0.686 53.963 54.840 -0.318 0.000 0.810 157 L CB 0.689 42.581 42.059 -0.278 0.000 1.193 157 L HN 0.257 8.435 8.230 -0.086 0.000 0.425 158 I N 3.604 123.865 120.570 -0.516 0.000 2.362 158 I HA 0.127 nan 4.170 nan 0.000 0.289 158 I C -0.695 175.103 176.117 -0.533 0.000 0.994 158 I CA -1.336 59.732 61.300 -0.386 0.000 1.158 158 I CB 0.023 37.911 38.000 -0.187 0.000 1.315 158 I HN 0.292 8.215 8.210 -0.480 0.000 0.451 159 F N 8.582 128.532 119.950 0.001 0.000 2.388 159 F HA 0.276 nan 4.527 nan 0.000 0.358 159 F C -0.108 175.693 175.800 0.001 0.000 1.122 159 F CA -0.141 57.860 58.000 0.001 0.000 1.056 159 F CB 0.491 39.492 39.000 0.001 0.000 1.155 159 F HN 0.295 8.570 8.300 -0.041 0.000 0.461 160 S N 0.000 115.789 115.700 0.148 0.000 0.000 160 S HA 0.000 nan 4.470 nan 0.000 0.000 160 S CA 0.000 58.252 58.200 0.086 0.000 0.000 160 S CB 0.000 63.230 63.200 0.050 0.000 0.000 160 S HN 0.000 8.399 8.310 0.148 0.000 0.000