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 1jco_12_A 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 3.916 3.960 -0.073 0.000 0.244 1 G C 0.000 174.817 174.900 -0.139 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 I N -1.545 118.881 120.570 -0.240 0.000 2.439 2 I HA -0.122 3.963 4.170 -0.141 0.000 0.251 2 I C 0.859 176.904 176.117 -0.121 0.000 1.139 2 I CA 2.182 63.367 61.300 -0.191 0.000 1.438 2 I CB 0.124 37.962 38.000 -0.269 0.000 1.085 2 I HN 0.042 8.018 8.210 -0.390 0.000 0.427 3 V N 2.005 121.854 119.914 -0.107 0.000 2.343 3 V HA -0.369 3.726 4.120 -0.043 0.000 0.247 3 V C 1.090 177.163 176.094 -0.036 0.000 1.051 3 V CA 3.375 65.646 62.300 -0.048 0.000 1.036 3 V CB -0.190 31.624 31.823 -0.014 0.000 0.654 3 V HN -0.116 7.970 8.190 -0.142 0.018 0.451 4 E N -2.944 117.234 120.200 -0.036 0.000 2.106 4 E HA -0.228 4.111 4.350 -0.017 0.000 0.192 4 E C 2.344 178.927 176.600 -0.028 0.000 0.984 4 E CA 3.021 59.406 56.400 -0.025 0.000 0.806 4 E CB -0.423 29.264 29.700 -0.021 0.000 0.750 4 E HN 0.045 8.378 8.360 -0.045 0.000 0.458 5 Q N -1.603 118.173 119.800 -0.039 0.000 2.212 5 Q HA -0.030 4.294 4.340 -0.027 0.000 0.199 5 Q C 1.226 177.206 176.000 -0.033 0.000 0.950 5 Q CA 2.217 57.999 55.803 -0.035 0.000 0.863 5 Q CB 1.131 29.843 28.738 -0.043 0.000 0.944 5 Q HN -0.541 7.698 8.270 -0.052 0.000 0.465 6 c N 0.134 118.710 118.600 -0.040 0.000 2.668 6 c HA 0.209 4.763 4.570 -0.027 0.000 0.301 6 c C 0.843 174.917 174.090 -0.027 0.000 1.351 6 c CA -0.604 55.705 56.329 -0.033 0.000 1.757 6 c CB -1.835 40.651 42.510 -0.041 0.000 2.179 6 c HN 0.490 8.489 8.230 -0.050 0.201 0.586 7 C N 1.276 120.562 119.300 -0.023 0.000 2.349 7 C HA -0.316 4.145 4.460 -0.015 -0.010 0.274 7 C C 0.110 175.091 174.990 -0.014 0.000 1.178 7 C CA 2.415 61.423 59.018 -0.016 0.000 1.769 7 C CB -0.564 27.169 27.740 -0.013 0.000 2.047 7 C HN -0.462 7.580 8.230 -0.025 0.173 0.448 8 T N 3.321 117.867 114.554 -0.013 0.000 2.561 8 T HA -0.344 4.000 4.350 -0.010 0.000 0.245 8 T C -0.764 173.929 174.700 -0.013 0.000 1.071 8 T CA 1.820 63.913 62.100 -0.012 0.000 1.368 8 T CB -1.032 67.829 68.868 -0.011 0.000 1.061 8 T HN 0.109 8.341 8.240 -0.014 0.000 0.511 9 S N 2.316 118.008 115.700 -0.013 0.000 3.323 9 S HA -0.401 4.060 4.470 -0.015 0.000 0.637 9 S C -1.496 173.093 174.600 -0.019 0.000 2.667 9 S CA 1.022 59.212 58.200 -0.015 0.000 2.852 9 S CB 0.023 63.214 63.200 -0.015 0.000 0.331 9 S HN -0.377 7.926 8.310 -0.011 0.000 1.796 10 I N -6.276 114.280 120.570 -0.024 0.000 2.607 10 I HA 0.355 4.510 4.170 -0.026 0.000 0.305 10 I C 0.079 176.178 176.117 -0.029 0.000 0.995 10 I CA -1.170 60.113 61.300 -0.028 0.000 1.148 10 I CB 2.610 40.589 38.000 -0.035 0.000 1.323 10 I HN -0.220 7.974 8.210 -0.025 0.000 0.461 11 c N 2.894 121.478 118.600 -0.027 0.000 2.281 11 c HA 0.256 4.818 4.570 -0.015 0.000 0.325 11 c C -0.250 173.833 174.090 -0.013 0.000 1.282 11 c CA -1.884 54.435 56.329 -0.017 0.000 1.640 11 c CB -0.858 41.645 42.510 -0.013 0.000 2.288 11 c HN 0.344 8.557 8.230 -0.029 0.000 0.507 12 S N 2.991 118.686 115.700 -0.008 0.000 3.442 12 S HA -0.370 4.105 4.470 0.007 0.000 0.444 12 S C 0.618 175.173 174.600 -0.075 0.000 0.738 12 S CA 0.218 58.423 58.200 0.007 0.000 1.342 12 S CB 0.682 63.937 63.200 0.092 0.000 1.270 12 S HN 0.540 8.845 8.310 -0.008 0.000 0.695 13 L N 5.296 126.376 121.223 -0.239 0.000 2.129 13 L HA -0.296 3.955 4.340 -0.148 0.000 0.212 13 L C 0.795 177.521 176.870 -0.241 0.000 1.087 13 L CA 3.138 57.811 54.840 -0.277 0.000 0.757 13 L CB 0.044 41.860 42.059 -0.405 0.000 0.896 13 L HN 0.553 8.616 8.230 -0.278 0.000 0.434 14 Y N -4.800 115.510 120.300 0.017 0.000 2.274 14 Y HA -0.341 4.223 4.550 0.023 0.000 0.290 14 Y C 2.176 178.091 175.900 0.025 0.000 1.145 14 Y CA 3.367 61.480 58.100 0.020 0.000 1.203 14 Y CB -1.239 37.230 38.460 0.014 0.000 0.984 14 Y HN -0.241 7.665 8.280 -0.581 0.025 0.533 15 Q N -0.492 119.392 119.800 0.140 0.000 2.046 15 Q HA -0.309 4.089 4.340 0.096 0.000 0.200 15 Q C 2.547 178.585 176.000 0.063 0.000 0.975 15 Q CA 3.361 59.214 55.803 0.084 0.000 0.836 15 Q CB -0.113 28.652 28.738 0.045 0.000 0.896 15 Q HN 0.192 8.357 8.270 0.111 0.171 0.428 16 L N -0.908 120.338 121.223 0.038 0.000 2.056 16 L HA -0.339 4.030 4.340 0.049 0.000 0.207 16 L C 2.756 179.701 176.870 0.124 0.000 1.078 16 L CA 3.433 58.309 54.840 0.060 0.000 0.749 16 L CB -0.004 42.070 42.059 0.024 0.000 0.901 16 L HN -0.035 8.134 8.230 0.011 0.067 0.433 17 E N -0.298 119.952 120.200 0.083 0.000 2.077 17 E HA -0.408 3.991 4.350 0.081 0.000 0.193 17 E C 2.489 179.165 176.600 0.127 0.000 0.989 17 E CA 3.352 59.809 56.400 0.094 0.000 0.800 17 E CB -0.618 29.132 29.700 0.083 0.000 0.746 17 E HN 0.840 9.098 8.360 0.044 0.127 0.452 18 N N -2.264 116.520 118.700 0.139 0.000 2.430 18 N HA -0.298 4.508 4.740 0.111 0.000 0.186 18 N C 0.468 176.087 175.510 0.182 0.000 1.032 18 N CA 1.711 54.840 53.050 0.133 0.000 0.893 18 N CB -0.452 38.105 38.487 0.116 0.000 0.957 18 N HN 0.371 8.708 8.380 0.139 0.127 0.442 19 Y N -0.385 119.929 120.300 0.024 0.000 2.446 19 Y HA -0.246 4.312 4.550 0.015 0.000 0.287 19 Y C -0.131 175.777 175.900 0.013 0.000 1.159 19 Y CA 0.001 58.110 58.100 0.015 0.000 1.297 19 Y CB -0.461 38.005 38.460 0.009 0.000 0.974 19 Y HN -0.663 7.578 8.280 0.259 0.194 0.557 20 C N 1.058 120.393 119.300 0.059 0.000 1.842 20 C HA -0.280 4.116 4.460 -0.108 0.000 0.412 20 C C -0.500 174.430 174.990 -0.100 0.000 1.526 20 C CA 1.016 60.001 59.018 -0.055 0.000 1.520 20 C CB -1.265 26.476 27.740 0.002 0.000 2.734 20 C HN -0.349 7.879 8.230 0.110 0.068 0.564 21 N N 0.000 118.601 118.700 -0.164 0.000 1.763 21 N HA 0.000 4.697 4.740 -0.072 0.000 0.220 21 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 21 N CB 0.000 38.352 38.487 -0.225 0.000 1.341 21 N HN 0.000 8.275 8.380 -0.175 0.000 0.667