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 1bcv_1_A DATA FIRST_RESID 141 DATA SEQUENCE GSGVRGDFGS LAPRVARQL 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 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 141 G C 0.000 174.901 174.900 0.002 0.000 0.946 141 G CA 0.000 45.101 45.100 0.002 0.000 0.502 142 S N 4.252 119.953 115.700 0.002 0.000 3.266 142 S HA 0.356 4.827 4.470 0.001 0.000 0.209 142 S C -0.410 174.191 174.600 0.002 0.000 1.409 142 S CA -0.589 57.612 58.200 0.001 0.000 1.179 142 S CB -0.862 62.339 63.200 0.001 0.000 1.218 142 S HN 0.205 8.516 8.310 0.002 0.000 0.514 143 G N 2.057 110.858 108.800 0.002 0.000 3.380 143 G HA2 0.153 4.115 3.960 0.004 0.000 0.188 143 G HA3 0.153 4.115 3.960 0.004 0.000 0.188 143 G C -1.632 173.269 174.900 0.001 0.000 1.892 143 G CA 0.105 45.206 45.100 0.003 0.000 0.912 143 G HN -0.138 8.096 8.290 0.002 0.057 0.609 144 V N -2.925 116.990 119.914 0.001 0.000 2.882 144 V HA 0.125 4.244 4.120 -0.003 0.000 0.259 144 V C -1.322 174.770 176.094 -0.003 0.000 1.667 144 V CA -1.105 61.194 62.300 -0.002 0.000 0.886 144 V CB 0.069 31.891 31.823 -0.002 0.000 1.198 144 V HN -0.273 7.919 8.190 0.002 0.000 0.473 145 R N 3.543 124.039 120.500 -0.007 0.000 2.641 145 R HA 0.815 5.152 4.340 -0.006 0.000 0.269 145 R C -0.414 175.874 176.300 -0.020 0.000 1.074 145 R CA 0.214 56.308 56.100 -0.010 0.000 1.133 145 R CB 1.439 31.732 30.300 -0.012 0.000 1.029 145 R HN 0.896 9.162 8.270 -0.007 0.000 0.488 146 G N 2.440 111.224 108.800 -0.027 0.000 2.350 146 G HA2 -0.129 3.793 3.960 -0.062 0.000 0.304 146 G HA3 -0.129 3.803 3.960 -0.047 0.000 0.304 146 G C -2.021 172.837 174.900 -0.070 0.000 1.421 146 G CA -0.499 44.570 45.100 -0.052 0.000 0.934 146 G HN 0.207 8.484 8.290 -0.022 0.000 0.632 147 D N -0.484 119.827 120.400 -0.148 0.000 2.228 147 D HA 0.292 4.855 4.640 -0.130 0.000 0.247 147 D C 0.657 176.782 176.300 -0.291 0.000 0.995 147 D CA -1.209 52.630 54.000 -0.269 0.000 0.903 147 D CB 2.433 42.924 40.800 -0.515 0.000 1.205 147 D HN -0.073 8.198 8.370 -0.165 0.000 0.459 148 F N -0.417 119.533 119.950 -0.000 0.000 2.623 148 F HA -0.208 4.319 4.527 -0.000 0.000 0.381 148 F C 0.042 175.842 175.800 -0.000 0.000 1.081 148 F CA -0.361 57.639 58.000 -0.000 0.000 1.293 148 F CB 0.205 39.205 39.000 -0.000 0.000 1.006 148 F HN -0.305 8.039 8.300 0.073 0.000 0.578 149 G N 3.176 112.068 108.800 0.155 0.000 3.239 149 G HA2 -0.192 3.846 3.960 0.129 0.000 0.666 149 G HA3 -0.192 3.798 3.960 0.049 0.000 0.666 149 G C -1.435 173.481 174.900 0.027 0.000 1.313 149 G CA -0.974 44.179 45.100 0.089 0.000 1.001 149 G HN 0.078 8.464 8.290 0.159 0.000 0.573 150 S N 0.800 116.520 115.700 0.034 0.000 2.578 150 S HA 0.334 4.809 4.470 0.009 0.000 0.283 150 S C -0.051 174.554 174.600 0.009 0.000 1.195 150 S CA -0.226 57.984 58.200 0.017 0.000 1.050 150 S CB 0.564 63.777 63.200 0.021 0.000 1.012 150 S HN -0.011 8.328 8.310 0.048 0.000 0.511 151 L N -0.039 121.185 121.223 0.001 0.000 2.999 151 L HA 0.521 4.862 4.340 0.003 0.000 0.274 151 L C -2.079 174.789 176.870 -0.004 0.000 1.044 151 L CA 0.062 54.901 54.840 -0.001 0.000 0.943 151 L CB 1.273 43.328 42.059 -0.006 0.000 1.522 151 L HN -0.211 8.018 8.230 -0.001 0.000 0.400 152 A N -0.538 122.280 122.820 -0.003 0.000 2.347 152 A HA 0.668 4.985 4.320 -0.004 0.000 0.301 152 A C -1.856 175.724 177.584 -0.006 0.000 1.163 152 A CA -0.873 51.162 52.037 -0.004 0.000 0.860 152 A CB -0.428 18.571 19.000 -0.002 0.000 1.367 152 A HN 0.252 8.400 8.150 -0.002 0.000 0.461 153 P HA 0.069 4.484 4.420 -0.008 0.000 0.275 153 P C -1.269 176.028 177.300 -0.005 0.000 1.266 153 P CA -0.721 62.375 63.100 -0.006 0.000 0.793 153 P CB 0.576 32.273 31.700 -0.005 0.000 1.074 154 R N 0.446 120.942 120.500 -0.005 0.000 2.721 154 R HA 0.264 4.602 4.340 -0.003 0.000 0.272 154 R C -1.192 175.105 176.300 -0.004 0.000 1.721 154 R CA -0.170 55.927 56.100 -0.004 0.000 1.325 154 R CB -0.208 30.090 30.300 -0.005 0.000 1.271 154 R HN 0.191 8.458 8.270 -0.006 0.000 0.556 155 V N 1.484 121.396 119.914 -0.003 0.000 3.463 155 V HA 0.576 4.694 4.120 -0.004 0.000 0.302 155 V C -1.493 174.600 176.094 -0.002 0.000 1.097 155 V CA -1.442 60.856 62.300 -0.003 0.000 1.003 155 V CB 2.463 34.284 31.823 -0.003 0.000 1.229 155 V HN -0.195 7.994 8.190 -0.003 0.000 0.444 156 A N 0.868 123.687 122.820 -0.002 0.000 1.780 156 A HA 0.274 4.593 4.320 -0.002 0.000 0.208 156 A C 0.122 177.705 177.584 -0.002 0.000 1.761 156 A CA 0.603 52.639 52.037 -0.002 0.000 1.183 156 A CB 0.781 19.780 19.000 -0.002 0.000 1.162 156 A HN 0.138 8.286 8.150 -0.002 0.000 0.472 157 R N -0.945 119.554 120.500 -0.002 0.000 2.173 157 R HA 0.021 4.360 4.340 -0.001 0.000 0.208 157 R C 0.572 176.872 176.300 -0.002 0.000 1.035 157 R CA 0.054 56.153 56.100 -0.002 0.000 1.004 157 R CB 0.131 30.430 30.300 -0.002 0.000 0.917 157 R HN -0.001 8.268 8.270 -0.002 0.000 0.462 158 Q N 0.028 119.826 119.800 -0.002 0.000 2.318 158 Q HA 0.011 4.350 4.340 -0.002 0.000 0.222 158 Q C -0.432 175.567 176.000 -0.002 0.000 1.003 158 Q CA -0.166 55.636 55.803 -0.002 0.000 0.936 158 Q CB 1.429 30.166 28.738 -0.002 0.000 1.204 158 Q HN -0.455 7.814 8.270 -0.002 0.000 0.524 159 L N 0.000 121.222 121.223 -0.001 0.000 2.949 159 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 159 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 159 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 159 L HN 0.000 8.229 8.230 -0.001 0.000 0.502