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 3ir0_1_V 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 I N 1.048 121.546 120.570 -0.120 0.000 2.315 2 I HA -0.019 4.151 4.170 0.000 0.000 0.248 2 I C 2.830 178.839 176.117 -0.180 0.000 1.117 2 I CA 1.578 62.745 61.300 -0.221 0.000 1.404 2 I CB -0.161 37.464 38.000 -0.625 0.000 1.071 2 I HN 0.232 nan 8.210 nan 0.000 0.419 3 V N 0.556 120.370 119.914 -0.167 0.000 2.287 3 V HA -0.295 3.825 4.120 0.000 0.000 0.248 3 V C 2.443 178.495 176.094 -0.069 0.000 1.053 3 V CA 2.179 64.413 62.300 -0.111 0.000 1.027 3 V CB -0.976 30.795 31.823 -0.086 0.000 0.646 3 V HN 0.388 nan 8.190 nan 0.000 0.447 4 E N 0.069 120.238 120.200 -0.053 0.000 2.028 4 E HA -0.196 4.154 4.350 0.000 0.000 0.190 4 E C 2.231 178.815 176.600 -0.028 0.000 0.984 4 E CA 1.362 57.743 56.400 -0.032 0.000 0.800 4 E CB -0.492 29.196 29.700 -0.020 0.000 0.758 4 E HN 0.702 nan 8.360 nan 0.000 0.448 5 Q N 0.381 120.165 119.800 -0.027 0.000 2.029 5 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 5 Q C 1.967 177.953 176.000 -0.023 0.000 0.999 5 Q CA 2.318 58.110 55.803 -0.018 0.000 0.857 5 Q CB -0.481 28.251 28.738 -0.010 0.000 0.926 5 Q HN 0.371 nan 8.270 nan 0.000 0.415 6 c N -0.166 118.411 118.600 -0.038 0.000 2.400 6 c HA -0.132 4.438 4.570 0.000 0.000 0.291 6 c C 2.829 176.901 174.090 -0.030 0.000 1.372 6 c CA 0.782 57.088 56.329 -0.038 0.000 1.800 6 c CB -1.476 40.998 42.510 -0.060 0.000 1.869 6 c HN 0.771 nan 8.230 nan 0.000 0.533 7 C N 0.074 119.357 119.300 -0.028 0.000 2.478 7 C HA 0.060 4.520 4.460 0.000 0.000 0.397 7 C C 2.983 177.963 174.990 -0.016 0.000 1.360 7 C CA 1.204 60.209 59.018 -0.023 0.000 2.191 7 C CB -1.147 26.578 27.740 -0.026 0.000 2.654 7 C HN 0.650 nan 8.230 nan 0.000 0.548 8 T N -1.775 112.770 114.554 -0.015 0.000 2.985 8 T HA 0.029 4.379 4.350 0.000 0.000 0.266 8 T C 1.649 176.345 174.700 -0.007 0.000 1.076 8 T CA 2.036 64.130 62.100 -0.010 0.000 1.135 8 T CB -0.198 68.665 68.868 -0.009 0.000 0.890 8 T HN 0.447 nan 8.240 nan 0.000 0.480 9 S N 0.674 116.370 115.700 -0.007 0.000 3.026 9 S HA 0.702 5.172 4.470 0.000 0.000 0.169 9 S C -0.068 174.531 174.600 -0.002 0.000 0.680 9 S CA 0.154 58.353 58.200 -0.003 0.000 0.826 9 S CB 0.089 63.290 63.200 0.000 0.000 0.779 9 S HN 0.755 nan 8.310 nan 0.000 0.664 10 I N -0.751 119.819 120.570 -0.001 0.000 2.809 10 I HA 0.524 4.694 4.170 0.000 0.000 0.301 10 I C -1.312 174.808 176.117 0.004 0.000 1.660 10 I CA -1.421 59.879 61.300 0.000 0.000 0.950 10 I CB 1.280 39.284 38.000 0.005 0.000 1.388 10 I HN 0.605 nan 8.210 nan 0.000 0.569 11 c N 0.644 119.247 118.600 0.005 0.000 3.285 11 c HA 0.963 5.533 4.570 0.000 0.000 0.320 11 c C 0.039 174.144 174.090 0.025 0.000 1.411 11 c CA -0.118 56.220 56.329 0.015 0.000 1.429 11 c CB 1.147 43.659 42.510 0.002 0.000 1.812 11 c HN 1.199 nan 8.230 nan 0.000 0.454 12 S N 0.338 116.068 115.700 0.049 0.000 2.593 12 S HA 0.582 5.052 4.470 0.000 0.000 0.297 12 S C 0.710 175.323 174.600 0.021 0.000 1.112 12 S CA -0.832 57.404 58.200 0.059 0.000 1.043 12 S CB 0.950 64.243 63.200 0.155 0.000 1.054 12 S HN 0.832 nan 8.310 nan 0.000 0.516 13 L N 0.159 121.342 121.223 -0.067 0.000 2.043 13 L HA -0.177 4.163 4.340 0.000 0.000 0.212 13 L C 2.102 178.902 176.870 -0.117 0.000 1.075 13 L CA 1.709 56.464 54.840 -0.141 0.000 0.752 13 L CB -0.879 41.020 42.059 -0.266 0.000 0.891 13 L HN 0.733 nan 8.230 nan 0.000 0.432 14 Y N 0.289 120.607 120.300 0.029 0.000 2.193 14 Y HA -0.314 4.236 4.550 0.000 0.000 0.285 14 Y C 2.809 178.739 175.900 0.049 0.000 1.166 14 Y CA 1.446 59.565 58.100 0.032 0.000 1.181 14 Y CB -0.673 37.801 38.460 0.023 0.000 0.976 14 Y HN 0.241 nan 8.280 nan 0.000 0.520 15 Q N -0.471 119.447 119.800 0.197 0.000 2.123 15 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 15 Q C 2.092 178.214 176.000 0.203 0.000 0.966 15 Q CA 1.066 56.971 55.803 0.170 0.000 0.845 15 Q CB -0.188 28.626 28.738 0.127 0.000 0.907 15 Q HN 0.476 nan 8.270 nan 0.000 0.439 16 L N 0.311 121.616 121.223 0.136 0.000 2.376 16 L HA -0.104 4.236 4.340 0.000 0.000 0.219 16 L C 1.900 178.890 176.870 0.200 0.000 1.133 16 L CA 0.699 55.629 54.840 0.150 0.000 0.816 16 L CB -0.260 41.825 42.059 0.042 0.000 0.933 16 L HN 0.287 nan 8.230 nan 0.000 0.449 17 E N 0.450 120.736 120.200 0.143 0.000 2.204 17 E HA -0.163 4.187 4.350 0.000 0.000 0.194 17 E C 1.540 178.193 176.600 0.089 0.000 0.989 17 E CA 0.510 56.973 56.400 0.105 0.000 0.824 17 E CB 0.021 29.781 29.700 0.101 0.000 0.756 17 E HN 0.553 nan 8.360 nan 0.000 0.477 18 N N -0.161 118.598 118.700 0.097 0.000 2.585 18 N HA -0.153 4.587 4.740 0.000 0.000 0.188 18 N C 0.492 175.799 175.510 -0.339 0.000 1.102 18 N CA 0.763 53.751 53.050 -0.103 0.000 0.920 18 N CB 0.087 38.482 38.487 -0.154 0.000 0.963 18 N HN 0.276 nan 8.380 nan 0.000 0.447 19 Y N -0.079 120.229 120.300 0.013 0.000 2.467 19 Y HA 0.205 4.755 4.550 0.000 0.000 0.250 19 Y C 0.889 176.793 175.900 0.006 0.000 1.155 19 Y CA -0.624 57.482 58.100 0.008 0.000 1.249 19 Y CB 0.207 38.671 38.460 0.006 0.000 1.146 19 Y HN -0.030 nan 8.280 nan 0.000 0.524 20 C N 0.963 120.304 119.300 0.069 0.000 2.534 20 C HA 0.247 4.707 4.460 0.000 0.000 0.385 20 C C 0.990 175.990 174.990 0.017 0.000 1.264 20 C CA -1.068 57.980 59.018 0.049 0.000 2.342 20 C CB 0.074 27.836 27.740 0.037 0.000 2.564 20 C HN 0.363 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.712 118.700 0.020 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.495 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667